data_17768 save_entry_information _Entry.Sf_category entry_information _Entry.NMR_STAR_version 3.0.9.13 _Entry.Entry_ID 17768 _Entry.PDB_ID 2LFP save_ save_delta_chem_shifts _Entity_delta_chem_shifts.Sf_category delta_chem_shifts _Entity_delta_chem_shifts.Sf_framecode delta_chem_shifts _Entity_delta_chem_shifts.Model_type single _Entity_delta_chem_shifts.Entry_ID 17768 _Entity_delta_chem_shifts.ID 1 loop_ _Delta_CS.Atom_chem_shift_ID _Delta_CS.Entity_delta_chem_shifts_ID _Delta_CS.Conformer_ID _Delta_CS.Assembly_atom_ID _Delta_CS.Entity_assembly_ID _Delta_CS.Entity_ID _Delta_CS.Comp_index_ID _Delta_CS.Seq_ID _Delta_CS.Comp_ID _Delta_CS.Atom_ID _Delta_CS.Atom_type _Delta_CS.Auth_seq_ID _Delta_CS.Original_CS_value _Delta_CS.Corrected_CS_value _Delta_CS.Sparta_CS_value _Delta_CS.Delta_CS_value _Delta_CS.Entry_ID 1 1 1 . 1 1 6 6 TRP HA H 3 4.240 4.240 4.665 -0.425 17768 2 1 1 . 1 1 6 6 TRP CB C 3 29.900 29.900 29.626 0.274 17768 3 1 1 . 1 1 8 8 LEU CA C 5 57.800 57.800 57.255 0.545 17768 4 1 1 . 1 1 8 8 LEU CB C 5 39.700 39.700 40.792 -1.092 17768 5 1 1 . 1 1 9 9 ALA N N 6 122.500 122.500 123.483 -0.983 17768 6 1 1 . 1 1 9 9 ALA HA H 6 2.980 2.980 3.891 -0.911 17768 7 1 1 . 1 1 9 9 ALA CA C 6 54.700 54.700 55.409 -0.709 17768 8 1 1 . 1 1 9 9 ALA CB C 6 18.800 18.800 17.557 1.243 17768 9 1 1 . 1 1 9 9 ALA H H 6 8.150 8.150 8.317 -0.167 17768 10 1 1 . 1 1 10 10 SER N N 7 112.300 112.300 114.153 -1.853 17768 11 1 1 . 1 1 10 10 SER HA H 7 3.660 3.660 3.971 -0.311 17768 12 1 1 . 1 1 10 10 SER CA C 7 62.300 62.300 61.289 1.011 17768 13 1 1 . 1 1 10 10 SER H H 7 7.910 7.910 8.194 -0.284 17768 14 1 1 . 1 1 11 11 ARG N N 8 122.300 122.300 121.504 0.796 17768 15 1 1 . 1 1 11 11 ARG HA H 8 3.950 3.950 3.959 -0.009 17768 16 1 1 . 1 1 11 11 ARG CA C 8 58.600 58.600 57.773 0.827 17768 17 1 1 . 1 1 11 11 ARG CB C 8 29.800 29.800 29.762 0.038 17768 18 1 1 . 1 1 11 11 ARG H H 8 7.390 7.390 7.354 0.036 17768 19 1 1 . 1 1 12 12 ALA N N 9 121.500 121.500 121.743 -0.243 17768 20 1 1 . 1 1 12 12 ALA HA H 9 3.870 3.870 3.756 0.114 17768 21 1 1 . 1 1 12 12 ALA CA C 9 55.000 55.000 54.232 0.768 17768 22 1 1 . 1 1 12 12 ALA CB C 9 19.200 19.200 16.989 2.211 17768 23 1 1 . 1 1 12 12 ALA H H 9 7.720 7.720 7.627 0.093 17768 24 1 1 . 1 1 13 13 LEU N N 10 119.000 119.000 118.341 0.659 17768 25 1 1 . 1 1 13 13 LEU HA H 10 2.910 2.910 3.884 -0.974 17768 26 1 1 . 1 1 13 13 LEU CA C 10 57.600 57.600 57.452 0.148 17768 27 1 1 . 1 1 13 13 LEU CB C 10 40.000 40.000 40.176 -0.176 17768 28 1 1 . 1 1 13 13 LEU H H 10 7.940 7.940 7.197 0.743 17768 29 1 1 . 1 1 14 14 GLN N N 11 119.300 119.300 119.767 -0.467 17768 30 1 1 . 1 1 14 14 GLN HA H 11 3.350 3.350 3.856 -0.506 17768 31 1 1 . 1 1 14 14 GLN CA C 11 60.700 60.700 58.612 2.088 17768 32 1 1 . 1 1 14 14 GLN CB C 11 28.000 28.000 28.373 -0.373 17768 33 1 1 . 1 1 14 14 GLN H H 11 7.390 7.390 7.714 -0.324 17768 34 1 1 . 1 1 15 15 LYS N N 12 116.200 116.200 121.181 -4.981 17768 35 1 1 . 1 1 15 15 LYS HA H 12 3.620 3.620 4.041 -0.421 17768 36 1 1 . 1 1 15 15 LYS CA C 12 58.300 58.300 59.066 -0.766 17768 37 1 1 . 1 1 15 15 LYS CB C 12 31.800 31.800 31.953 -0.153 17768 38 1 1 . 1 1 15 15 LYS H H 12 7.470 7.470 7.383 0.087 17768 39 1 1 . 1 1 16 16 ALA N N 13 121.700 121.700 121.114 0.586 17768 40 1 1 . 1 1 16 16 ALA HA H 13 4.170 4.170 4.257 -0.087 17768 41 1 1 . 1 1 16 16 ALA CA C 13 55.400 55.400 55.030 0.370 17768 42 1 1 . 1 1 16 16 ALA CB C 13 19.600 19.600 18.564 1.036 17768 43 1 1 . 1 1 16 16 ALA H H 13 8.560 8.560 7.958 0.602 17768 44 1 1 . 1 1 17 17 THR N N 14 108.700 108.700 117.114 -8.414 17768 45 1 1 . 1 1 17 17 THR HA H 14 3.650 3.650 4.430 -0.780 17768 46 1 1 . 1 1 17 17 THR CA C 14 66.500 66.500 66.298 0.202 17768 47 1 1 . 1 1 17 17 THR CB C 14 69.300 69.300 68.913 0.387 17768 48 1 1 . 1 1 17 17 THR H H 14 8.210 8.210 8.088 0.122 17768 49 1 1 . 1 1 18 18 VAL N N 15 122.600 122.600 121.324 1.276 17768 50 1 1 . 1 1 18 18 VAL HA H 15 3.400 3.400 3.738 -0.338 17768 51 1 1 . 1 1 18 18 VAL CA C 15 68.400 68.400 66.888 1.512 17768 52 1 1 . 1 1 18 18 VAL CB C 15 31.500 31.500 31.361 0.139 17768 53 1 1 . 1 1 18 18 VAL H H 15 7.570 7.570 8.276 -0.706 17768 54 1 1 . 1 1 19 19 GLU N N 16 117.400 117.400 120.551 -3.151 17768 55 1 1 . 1 1 19 19 GLU HA H 16 4.170 4.170 4.221 -0.051 17768 56 1 1 . 1 1 19 19 GLU CA C 16 59.700 59.700 59.766 -0.065 17768 57 1 1 . 1 1 19 19 GLU CB C 16 29.200 29.200 29.408 -0.208 17768 58 1 1 . 1 1 19 19 GLU H H 16 7.560 7.560 8.194 -0.634 17768 59 1 1 . 1 1 20 20 ASN N N 17 120.900 120.900 118.444 2.456 17768 60 1 1 . 1 1 20 20 ASN HA H 17 4.230 4.230 4.635 -0.405 17768 61 1 1 . 1 1 20 20 ASN CA C 17 57.200 57.200 56.216 0.984 17768 62 1 1 . 1 1 20 20 ASN CB C 17 37.900 37.900 38.298 -0.398 17768 63 1 1 . 1 1 20 20 ASN H H 17 8.150 8.150 8.083 0.067 17768 64 1 1 . 1 1 21 21 LEU N N 18 119.500 119.500 120.801 -1.301 17768 65 1 1 . 1 1 21 21 LEU HA H 18 3.920 3.920 4.161 -0.241 17768 66 1 1 . 1 1 21 21 LEU CA C 18 60.100 60.100 57.804 2.296 17768 67 1 1 . 1 1 21 21 LEU CB C 18 42.600 42.600 41.928 0.672 17768 68 1 1 . 1 1 21 21 LEU H H 18 8.500 8.500 8.226 0.274 17768 69 1 1 . 1 1 22 22 GLU N N 19 112.100 112.100 116.413 -4.313 17768 70 1 1 . 1 1 22 22 GLU HA H 19 4.600 4.600 4.168 0.432 17768 71 1 1 . 1 1 22 22 GLU CA C 19 58.700 58.700 58.321 0.379 17768 72 1 1 . 1 1 22 22 GLU CB C 19 30.200 30.200 30.176 0.024 17768 73 1 1 . 1 1 22 22 GLU H H 19 8.450 8.450 8.436 0.014 17768 74 1 1 . 1 1 23 23 SER N N 20 110.300 110.300 114.919 -4.619 17768 75 1 1 . 1 1 23 23 SER HA H 20 4.490 4.490 4.537 -0.047 17768 76 1 1 . 1 1 23 23 SER CA C 20 58.600 58.600 60.343 -1.743 17768 77 1 1 . 1 1 23 23 SER H H 20 7.570 7.570 8.040 -0.470 17768 78 1 1 . 1 1 24 24 TYR N N 21 125.300 125.300 125.110 0.190 17768 79 1 1 . 1 1 24 24 TYR HA H 21 4.580 4.580 4.225 0.355 17768 80 1 1 . 1 1 24 24 TYR CA C 21 57.700 57.700 55.458 2.242 17768 81 1 1 . 1 1 24 24 TYR CB C 21 37.400 37.400 37.477 -0.077 17768 82 1 1 . 1 1 24 24 TYR H H 21 7.560 7.560 8.185 -0.625 17768 83 1 1 . 1 1 25 25 GLN N N 22 130.000 130.000 127.297 2.703 17768 84 1 1 . 1 1 25 25 GLN HA H 22 3.850 3.850 3.936 -0.086 17768 85 1 1 . 1 1 25 25 GLN CA C 22 60.800 60.800 59.759 1.041 17768 86 1 1 . 1 1 25 25 GLN CB C 22 26.300 26.300 25.967 0.333 17768 87 1 1 . 1 1 25 25 GLN H H 22 8.710 8.710 8.043 0.667 17768 88 1 1 . 1 1 26 26 PRO HA H 23 4.010 4.010 4.062 -0.052 17768 89 1 1 . 1 1 27 27 LEU N N 24 112.400 112.400 117.733 -5.333 17768 90 1 1 . 1 1 27 27 LEU HA H 24 4.210 4.210 4.115 0.095 17768 91 1 1 . 1 1 27 27 LEU CA C 24 57.300 57.300 57.678 -0.378 17768 92 1 1 . 1 1 27 27 LEU CB C 24 43.100 43.100 42.176 0.924 17768 93 1 1 . 1 1 27 27 LEU H H 24 6.720 6.720 7.412 -0.692 17768 94 1 1 . 1 1 28 28 MET N N 25 116.900 116.900 115.419 1.481 17768 95 1 1 . 1 1 28 28 MET HA H 25 4.510 4.510 4.317 0.193 17768 96 1 1 . 1 1 28 28 MET CA C 25 55.900 55.900 58.374 -2.474 17768 97 1 1 . 1 1 28 28 MET CB C 25 29.100 29.100 32.017 -2.917 17768 98 1 1 . 1 1 28 28 MET H H 25 7.620 7.620 7.465 0.155 17768 99 1 1 . 1 1 29 29 GLU N N 26 116.100 116.100 117.996 -1.896 17768 100 1 1 . 1 1 29 29 GLU HA H 26 4.140 4.140 4.206 -0.066 17768 101 1 1 . 1 1 29 29 GLU CA C 26 58.400 58.400 57.899 0.501 17768 102 1 1 . 1 1 29 29 GLU CB C 26 30.300 30.300 29.404 0.896 17768 103 1 1 . 1 1 29 29 GLU H H 26 8.060 8.060 8.188 -0.128 17768 104 1 1 . 1 1 30 30 MET N N 27 115.100 115.100 118.051 -2.951 17768 105 1 1 . 1 1 30 30 MET HA H 27 4.450 4.450 4.450 -0.000 17768 106 1 1 . 1 1 30 30 MET CA C 27 57.000 57.000 57.137 -0.137 17768 107 1 1 . 1 1 30 30 MET CB C 27 36.500 36.500 34.472 2.028 17768 108 1 1 . 1 1 30 30 MET H H 27 7.920 7.920 7.586 0.334 17768 109 1 1 . 1 1 31 31 VAL N N 28 107.100 107.100 111.474 -4.374 17768 110 1 1 . 1 1 31 31 VAL HA H 28 4.710 4.710 4.805 -0.095 17768 111 1 1 . 1 1 31 31 VAL CA C 28 58.600 58.600 59.631 -1.031 17768 112 1 1 . 1 1 31 31 VAL CB C 28 36.500 36.500 34.947 1.553 17768 113 1 1 . 1 1 31 31 VAL H H 28 7.180 7.180 7.623 -0.443 17768 114 1 1 . 1 1 32 32 ASN N N 29 115.300 115.300 121.208 -5.908 17768 115 1 1 . 1 1 32 32 ASN HA H 29 4.700 4.700 4.749 -0.049 17768 116 1 1 . 1 1 32 32 ASN CA C 29 55.800 55.800 53.626 2.174 17768 117 1 1 . 1 1 32 32 ASN CB C 29 40.400 40.400 39.435 0.965 17768 118 1 1 . 1 1 32 32 ASN H H 29 8.670 8.670 8.750 -0.080 17768 119 1 1 . 1 1 33 33 GLN N N 30 108.900 108.900 119.164 -10.264 17768 120 1 1 . 1 1 33 33 GLN HA H 30 4.620 4.620 4.592 0.028 17768 121 1 1 . 1 1 33 33 GLN CA C 30 55.600 55.600 54.417 1.183 17768 122 1 1 . 1 1 33 33 GLN CB C 30 30.400 30.400 29.590 0.810 17768 123 1 1 . 1 1 33 33 GLN H H 30 7.190 7.190 8.175 -0.985 17768 124 1 1 . 1 1 34 34 VAL N N 31 122.000 122.000 116.841 5.159 17768 125 1 1 . 1 1 34 34 VAL HA H 31 4.910 4.910 4.679 0.231 17768 126 1 1 . 1 1 34 34 VAL CA C 31 62.600 62.600 61.497 1.103 17768 127 1 1 . 1 1 34 34 VAL CB C 31 33.800 33.800 31.387 2.413 17768 128 1 1 . 1 1 34 34 VAL H H 31 8.860 8.860 7.912 0.948 17768 129 1 1 . 1 1 35 35 THR N N 32 119.200 119.200 122.384 -3.184 17768 130 1 1 . 1 1 35 35 THR HA H 32 4.900 4.900 4.599 0.301 17768 131 1 1 . 1 1 35 35 THR CA C 32 59.100 59.100 59.944 -0.845 17768 132 1 1 . 1 1 35 35 THR CB C 32 70.100 70.100 71.066 -0.966 17768 133 1 1 . 1 1 35 35 THR H H 32 8.910 8.910 8.435 0.475 17768 134 1 1 . 1 1 36 36 GLU H H 33 8.200 8.200 8.882 -0.682 17768 135 1 1 . 1 1 38 38 PRO HA H 35 4.120 4.120 4.630 -0.510 17768 136 1 1 . 1 1 39 39 GLY N N 36 111.100 111.100 110.198 0.902 17768 137 1 1 . 1 1 39 39 GLY CA C 36 44.700 44.700 45.173 -0.473 17768 138 1 1 . 1 1 39 39 GLY H H 36 8.570 8.570 8.756 -0.186 17768 139 1 1 . 1 1 40 40 LYS HA H 37 3.820 3.820 4.439 -0.619 17768 140 1 1 . 1 1 40 40 LYS CA C 37 58.800 58.800 58.356 0.444 17768 141 1 1 . 1 1 40 40 LYS CB C 37 32.600 32.600 32.473 0.127 17768 142 1 1 . 1 1 40 40 LYS H H 37 7.070 7.070 8.364 -1.294 17768 143 1 1 . 1 1 41 41 ASP N N 38 116.100 116.100 117.254 -1.154 17768 144 1 1 . 1 1 41 41 ASP HA H 38 4.570 4.570 4.674 -0.104 17768 145 1 1 . 1 1 41 41 ASP CA C 38 53.500 53.500 52.745 0.755 17768 146 1 1 . 1 1 41 41 ASP CB C 38 40.800 40.800 39.794 1.006 17768 147 1 1 . 1 1 41 41 ASP H H 38 8.250 8.250 8.376 -0.126 17768 148 1 1 . 1 1 42 42 ASP N N 39 123.300 123.300 122.628 0.672 17768 149 1 1 . 1 1 42 42 ASP HA H 39 4.450 4.450 4.802 -0.352 17768 150 1 1 . 1 1 42 42 ASP CA C 39 53.500 53.500 52.776 0.724 17768 151 1 1 . 1 1 42 42 ASP CB C 39 39.300 39.300 41.745 -2.445 17768 152 1 1 . 1 1 42 42 ASP H H 39 7.070 7.070 7.317 -0.247 17768 153 1 1 . 1 1 43 43 PRO HA H 40 4.300 4.300 4.357 -0.057 17768 154 1 1 . 1 1 43 43 PRO CA C 40 62.500 62.500 63.012 -0.512 17768 155 1 1 . 1 1 43 43 PRO CB C 40 32.100 32.100 32.309 -0.209 17768 156 1 1 . 1 1 44 44 TYR N N 41 122.700 122.700 120.596 2.104 17768 157 1 1 . 1 1 44 44 TYR HA H 41 4.600 4.600 4.936 -0.336 17768 158 1 1 . 1 1 44 44 TYR CA C 41 55.100 55.100 55.641 -0.541 17768 159 1 1 . 1 1 44 44 TYR CB C 41 37.500 37.500 38.454 -0.954 17768 160 1 1 . 1 1 44 44 TYR H H 41 8.200 8.200 8.499 -0.299 17768 161 1 1 . 1 1 45 45 PRO HA H 42 5.600 5.600 5.043 0.557 17768 162 1 1 . 1 1 45 45 PRO CA C 42 62.500 62.500 62.802 -0.302 17768 163 1 1 . 1 1 45 45 PRO CB C 42 36.100 36.100 33.216 2.884 17768 164 1 1 . 1 1 46 46 TYR N N 43 113.000 113.000 116.367 -3.367 17768 165 1 1 . 1 1 46 46 TYR HA H 43 5.160 5.160 4.743 0.417 17768 166 1 1 . 1 1 46 46 TYR CA C 43 57.700 57.700 57.165 0.535 17768 167 1 1 . 1 1 46 46 TYR CB C 43 40.900 40.900 39.619 1.281 17768 168 1 1 . 1 1 46 46 TYR H H 43 8.640 8.640 8.427 0.213 17768 169 1 1 . 1 1 47 47 VAL N N 44 118.300 118.300 121.278 -2.978 17768 170 1 1 . 1 1 47 47 VAL HA H 44 5.500 5.500 4.648 0.852 17768 171 1 1 . 1 1 47 47 VAL CA C 44 60.800 60.800 59.328 1.472 17768 172 1 1 . 1 1 47 47 VAL CB C 44 35.300 35.300 35.572 -0.272 17768 173 1 1 . 1 1 47 47 VAL H H 44 8.210 8.210 8.189 0.021 17768 174 1 1 . 1 1 48 48 VAL N N 45 127.100 127.100 123.291 3.809 17768 175 1 1 . 1 1 48 48 VAL HA H 45 5.510 5.510 5.231 0.279 17768 176 1 1 . 1 1 48 48 VAL CA C 45 59.700 59.700 58.915 0.785 17768 177 1 1 . 1 1 48 48 VAL CB C 45 35.300 35.300 34.509 0.791 17768 178 1 1 . 1 1 48 48 VAL H H 45 9.960 9.960 8.603 1.357 17768 179 1 1 . 1 1 49 49 ILE N N 46 126.500 126.500 123.902 2.598 17768 180 1 1 . 1 1 49 49 ILE HA H 46 3.990 3.990 4.653 -0.663 17768 181 1 1 . 1 1 49 49 ILE CA C 46 60.900 60.900 60.467 0.434 17768 182 1 1 . 1 1 49 49 ILE CB C 46 38.200 38.200 38.798 -0.598 17768 183 1 1 . 1 1 49 49 ILE H H 46 8.160 8.160 8.036 0.124 17768 184 1 1 . 1 1 50 50 GLY N N 47 116.200 116.200 113.701 2.499 17768 185 1 1 . 1 1 50 50 GLY CA C 47 44.900 44.900 45.913 -1.013 17768 186 1 1 . 1 1 50 50 GLY H H 47 8.100 8.100 8.732 -0.632 17768 187 1 1 . 1 1 51 51 ASP N N 48 118.000 118.000 120.033 -2.033 17768 188 1 1 . 1 1 51 51 ASP HA H 48 4.490 4.490 5.223 -0.733 17768 189 1 1 . 1 1 51 51 ASP CA C 48 54.900 54.900 53.514 1.386 17768 190 1 1 . 1 1 51 51 ASP CB C 48 42.500 42.500 44.927 -2.427 17768 191 1 1 . 1 1 51 51 ASP H H 48 8.150 8.150 8.257 -0.107 17768 192 1 1 . 1 1 52 52 GLN N N 49 118.000 118.000 120.502 -2.502 17768 193 1 1 . 1 1 52 52 GLN HA H 49 4.910 4.910 4.655 0.255 17768 194 1 1 . 1 1 52 52 GLN CA C 49 55.000 55.000 54.840 0.160 17768 195 1 1 . 1 1 52 52 GLN CB C 49 31.100 31.100 30.956 0.144 17768 196 1 1 . 1 1 52 52 GLN H H 49 8.400 8.400 8.572 -0.172 17768 197 1 1 . 1 1 53 53 SER N N 50 115.900 115.900 119.349 -3.449 17768 198 1 1 . 1 1 53 53 SER CA C 50 58.200 58.200 59.600 -1.400 17768 199 1 1 . 1 1 53 53 SER CB C 50 64.700 64.700 62.862 1.838 17768 200 1 1 . 1 1 53 53 SER H H 50 8.770 8.770 8.822 -0.052 17768 201 1 1 . 1 1 56 56 PRO HA H 53 4.300 4.300 4.514 -0.214 17768 202 1 1 . 1 1 57 57 PHE N N 54 126.200 126.200 125.331 0.869 17768 203 1 1 . 1 1 57 57 PHE HA H 54 4.860 4.860 4.651 0.209 17768 204 1 1 . 1 1 57 57 PHE CA C 54 53.100 53.100 56.957 -3.857 17768 205 1 1 . 1 1 57 57 PHE CB C 54 40.400 40.400 41.484 -1.084 17768 206 1 1 . 1 1 57 57 PHE H H 54 8.620 8.620 8.272 0.348 17768 207 1 1 . 1 1 59 59 THR HA H 56 4.910 4.910 4.541 0.369 17768 208 1 1 . 1 1 60 60 LYS N N 57 123.900 123.900 120.958 2.942 17768 209 1 1 . 1 1 60 60 LYS HA H 57 4.670 4.670 4.587 0.083 17768 210 1 1 . 1 1 60 60 LYS CA C 57 56.900 56.900 55.593 1.307 17768 211 1 1 . 1 1 60 60 LYS CB C 57 31.400 31.400 32.486 -1.086 17768 212 1 1 . 1 1 60 60 LYS H H 57 8.760 8.760 8.462 0.298 17768 213 1 1 . 1 1 61 61 SER N N 58 113.900 113.900 116.674 -2.774 17768 214 1 1 . 1 1 61 61 SER HA H 58 4.690 4.690 4.667 0.023 17768 215 1 1 . 1 1 61 61 SER CA C 58 55.000 55.000 57.178 -2.178 17768 216 1 1 . 1 1 61 61 SER CB C 58 63.000 63.000 63.689 -0.689 17768 217 1 1 . 1 1 61 61 SER H H 58 8.400 8.400 7.560 0.840 17768 218 1 1 . 1 1 66 66 ASN N N 63 117.100 117.100 118.560 -1.460 17768 219 1 1 . 1 1 66 66 ASN HA H 63 5.660 5.660 5.058 0.602 17768 220 1 1 . 1 1 66 66 ASN CA C 63 53.100 53.100 53.022 0.078 17768 221 1 1 . 1 1 66 66 ASN CB C 63 41.400 41.400 41.900 -0.500 17768 222 1 1 . 1 1 66 66 ASN H H 63 8.260 8.260 7.655 0.605 17768 223 1 1 . 1 1 67 67 ILE N N 64 120.300 120.300 121.936 -1.636 17768 224 1 1 . 1 1 67 67 ILE HA H 64 4.620 4.620 4.459 0.161 17768 225 1 1 . 1 1 67 67 ILE CA C 64 61.300 61.300 60.375 0.925 17768 226 1 1 . 1 1 67 67 ILE CB C 64 43.200 43.200 41.201 1.999 17768 227 1 1 . 1 1 67 67 ILE H H 64 8.910 8.910 8.858 0.052 17768 228 1 1 . 1 1 68 68 THR N N 65 124.100 124.100 122.959 1.141 17768 229 1 1 . 1 1 68 68 THR HA H 65 5.490 5.490 5.107 0.383 17768 230 1 1 . 1 1 68 68 THR CA C 65 61.900 61.900 61.093 0.808 17768 231 1 1 . 1 1 68 68 THR CB C 65 70.200 70.200 71.128 -0.928 17768 232 1 1 . 1 1 68 68 THR H H 65 8.940 8.940 8.330 0.610 17768 233 1 1 . 1 1 69 69 MET N N 66 126.700 126.700 126.386 0.314 17768 234 1 1 . 1 1 69 69 MET HA H 66 5.050 5.050 4.666 0.384 17768 235 1 1 . 1 1 69 69 MET CA C 66 55.100 55.100 54.856 0.244 17768 236 1 1 . 1 1 69 69 MET CB C 66 38.100 38.100 36.809 1.291 17768 237 1 1 . 1 1 69 69 MET H H 66 9.200 9.200 9.245 -0.045 17768 238 1 1 . 1 1 70 70 ASP N N 67 123.500 123.500 125.986 -2.486 17768 239 1 1 . 1 1 70 70 ASP HA H 67 5.410 5.410 5.368 0.042 17768 240 1 1 . 1 1 70 70 ASP CA C 67 53.000 53.000 52.209 0.791 17768 241 1 1 . 1 1 70 70 ASP CB C 67 43.500 43.500 44.556 -1.056 17768 242 1 1 . 1 1 70 70 ASP H H 67 7.720 7.720 8.123 -0.403 17768 243 1 1 . 1 1 71 71 PHE N N 68 116.900 116.900 118.403 -1.503 17768 244 1 1 . 1 1 71 71 PHE HA H 68 4.830 4.830 4.698 0.132 17768 245 1 1 . 1 1 71 71 PHE CA C 68 57.000 57.000 56.165 0.835 17768 246 1 1 . 1 1 71 71 PHE CB C 68 43.000 43.000 41.970 1.030 17768 247 1 1 . 1 1 71 71 PHE H H 68 9.130 9.130 8.783 0.347 17768 248 1 1 . 1 1 72 72 HIS N N 69 120.400 120.400 120.753 -0.353 17768 249 1 1 . 1 1 72 72 HIS HA H 69 5.430 5.430 5.001 0.429 17768 250 1 1 . 1 1 72 72 HIS CA C 69 55.200 55.200 54.252 0.948 17768 251 1 1 . 1 1 72 72 HIS CB C 69 35.100 35.100 31.463 3.637 17768 252 1 1 . 1 1 72 72 HIS H H 69 9.350 9.350 9.033 0.317 17768 253 1 1 . 1 1 73 73 VAL N N 70 124.900 124.900 121.683 3.217 17768 254 1 1 . 1 1 73 73 VAL HA H 70 4.440 4.440 4.233 0.207 17768 255 1 1 . 1 1 73 73 VAL CA C 70 62.000 62.000 60.415 1.585 17768 256 1 1 . 1 1 73 73 VAL CB C 70 34.300 34.300 33.939 0.361 17768 257 1 1 . 1 1 73 73 VAL H H 70 9.610 9.610 8.499 1.111 17768 258 1 1 . 1 1 74 74 TRP N N 71 129.500 129.500 126.364 3.136 17768 259 1 1 . 1 1 74 74 TRP HA H 71 4.940 4.940 5.130 -0.190 17768 260 1 1 . 1 1 74 74 TRP CA C 71 55.800 55.800 55.837 -0.037 17768 261 1 1 . 1 1 74 74 TRP CB C 71 31.000 31.000 31.303 -0.303 17768 262 1 1 . 1 1 74 74 TRP H H 71 8.790 8.790 8.599 0.191 17768 263 1 1 . 1 1 75 75 GLY CA C 72 44.400 44.400 45.168 -0.768 17768 264 1 1 . 1 1 76 76 GLY N N 73 105.500 105.500 109.642 -4.142 17768 265 1 1 . 1 1 76 76 GLY CA C 73 44.800 44.800 45.732 -0.932 17768 266 1 1 . 1 1 76 76 GLY H H 73 8.710 8.710 8.139 0.571 17768 267 1 1 . 1 1 77 77 THR N N 74 114.200 114.200 112.565 1.635 17768 268 1 1 . 1 1 77 77 THR HA H 74 4.460 4.460 4.990 -0.530 17768 269 1 1 . 1 1 77 77 THR CA C 74 62.700 62.700 61.575 1.125 17768 270 1 1 . 1 1 77 77 THR CB C 74 70.000 70.000 70.226 -0.226 17768 271 1 1 . 1 1 77 77 THR H H 74 9.010 9.010 7.987 1.023 17768 272 1 1 . 1 1 78 78 THR N N 75 110.800 110.800 114.927 -4.127 17768 273 1 1 . 1 1 78 78 THR CA C 75 59.100 59.100 59.782 -0.682 17768 274 1 1 . 1 1 78 78 THR H H 75 7.960 7.960 7.897 0.063 17768 275 1 1 . 1 1 79 79 ARG CA C 76 60.300 60.300 60.016 0.284 17768 276 1 1 . 1 1 79 79 ARG CB C 76 29.600 29.600 30.261 -0.661 17768 277 1 1 . 1 1 80 80 ALA N N 77 120.500 120.500 119.172 1.328 17768 278 1 1 . 1 1 80 80 ALA HA H 77 4.020 4.020 4.228 -0.208 17768 279 1 1 . 1 1 80 80 ALA CA C 77 55.400 55.400 54.548 0.852 17768 280 1 1 . 1 1 80 80 ALA CB C 77 18.700 18.700 18.166 0.534 17768 281 1 1 . 1 1 80 80 ALA H H 77 8.290 8.290 8.327 -0.037 17768 282 1 1 . 1 1 81 81 GLU N N 78 118.800 118.800 119.266 -0.466 17768 283 1 1 . 1 1 81 81 GLU HA H 78 4.040 4.040 4.146 -0.106 17768 284 1 1 . 1 1 81 81 GLU CA C 78 59.700 59.700 59.233 0.468 17768 285 1 1 . 1 1 81 81 GLU CB C 78 30.500 30.500 29.132 1.368 17768 286 1 1 . 1 1 81 81 GLU H H 78 7.930 7.930 7.933 -0.003 17768 287 1 1 . 1 1 82 82 ALA N N 79 119.700 119.700 121.867 -2.167 17768 288 1 1 . 1 1 82 82 ALA HA H 79 3.880 3.880 4.035 -0.155 17768 289 1 1 . 1 1 82 82 ALA CA C 79 55.500 55.500 55.409 0.091 17768 290 1 1 . 1 1 82 82 ALA CB C 79 18.400 18.400 18.213 0.187 17768 291 1 1 . 1 1 82 82 ALA H H 79 7.470 7.470 7.727 -0.257 17768 292 1 1 . 1 1 83 83 GLN N N 80 120.700 120.700 118.755 1.945 17768 293 1 1 . 1 1 83 83 GLN HA H 80 3.830 3.830 4.202 -0.372 17768 294 1 1 . 1 1 83 83 GLN CA C 80 59.200 59.200 58.279 0.922 17768 295 1 1 . 1 1 83 83 GLN CB C 80 28.700 28.700 28.631 0.069 17768 296 1 1 . 1 1 83 83 GLN H H 80 8.690 8.690 8.028 0.662 17768 297 1 1 . 1 1 84 84 ASP N N 81 123.100 123.100 121.499 1.601 17768 298 1 1 . 1 1 84 84 ASP HA H 81 4.370 4.370 4.376 -0.006 17768 299 1 1 . 1 1 84 84 ASP CA C 81 58.500 58.500 57.936 0.564 17768 300 1 1 . 1 1 84 84 ASP CB C 81 40.300 40.300 40.806 -0.506 17768 301 1 1 . 1 1 84 84 ASP H H 81 8.480 8.480 7.711 0.769 17768 302 1 1 . 1 1 85 85 ILE N N 82 119.300 119.300 116.004 3.296 17768 303 1 1 . 1 1 85 85 ILE HA H 82 3.540 3.540 3.908 -0.368 17768 304 1 1 . 1 1 85 85 ILE CA C 82 66.700 66.700 64.690 2.010 17768 305 1 1 . 1 1 85 85 ILE CB C 82 38.500 38.500 37.786 0.714 17768 306 1 1 . 1 1 85 85 ILE H H 82 8.340 8.340 8.385 -0.045 17768 307 1 1 . 1 1 86 86 SER N N 83 114.800 114.800 117.055 -2.255 17768 308 1 1 . 1 1 86 86 SER HA H 83 4.560 4.560 4.054 0.506 17768 309 1 1 . 1 1 86 86 SER CA C 83 63.500 63.500 61.801 1.699 17768 310 1 1 . 1 1 86 86 SER H H 83 7.880 7.880 8.056 -0.176 17768 311 1 1 . 1 1 87 87 SER N N 84 117.400 117.400 118.170 -0.770 17768 312 1 1 . 1 1 87 87 SER HA H 84 4.400 4.400 4.231 0.169 17768 313 1 1 . 1 1 87 87 SER CA C 84 58.100 58.100 61.008 -2.908 17768 314 1 1 . 1 1 87 87 SER H H 84 8.320 8.320 8.530 -0.210 17768 315 1 1 . 1 1 88 88 ARG N N 85 121.100 121.100 121.749 -0.649 17768 316 1 1 . 1 1 88 88 ARG HA H 85 4.090 4.090 4.186 -0.096 17768 317 1 1 . 1 1 88 88 ARG CA C 85 58.700 58.700 58.575 0.125 17768 318 1 1 . 1 1 88 88 ARG H H 85 7.780 7.780 8.220 -0.440 17768 319 1 1 . 1 1 89 89 VAL N N 86 121.200 121.200 120.390 0.810 17768 320 1 1 . 1 1 89 89 VAL HA H 86 3.360 3.360 3.634 -0.274 17768 321 1 1 . 1 1 89 89 VAL CA C 86 67.500 67.500 66.193 1.307 17768 322 1 1 . 1 1 89 89 VAL CB C 86 31.000 31.000 31.548 -0.548 17768 323 1 1 . 1 1 89 89 VAL H H 86 8.190 8.190 7.988 0.202 17768 324 1 1 . 1 1 90 90 LEU N N 87 117.500 117.500 119.832 -2.332 17768 325 1 1 . 1 1 90 90 LEU HA H 87 3.690 3.690 3.882 -0.192 17768 326 1 1 . 1 1 90 90 LEU CA C 87 58.300 58.300 58.115 0.185 17768 327 1 1 . 1 1 90 90 LEU CB C 87 41.300 41.300 41.324 -0.024 17768 328 1 1 . 1 1 90 90 LEU H H 87 7.330 7.330 7.848 -0.518 17768 329 1 1 . 1 1 91 91 GLU N N 88 118.500 118.500 119.790 -1.290 17768 330 1 1 . 1 1 91 91 GLU HA H 88 3.620 3.620 3.863 -0.243 17768 331 1 1 . 1 1 91 91 GLU CA C 88 59.100 59.100 59.059 0.041 17768 332 1 1 . 1 1 91 91 GLU CB C 88 30.600 30.600 29.514 1.086 17768 333 1 1 . 1 1 91 91 GLU H H 88 7.810 7.810 8.219 -0.409 17768 334 1 1 . 1 1 92 92 ALA N N 89 121.800 121.800 121.504 0.296 17768 335 1 1 . 1 1 92 92 ALA HA H 89 3.060 3.060 3.806 -0.746 17768 336 1 1 . 1 1 92 92 ALA CA C 89 54.400 54.400 54.671 -0.271 17768 337 1 1 . 1 1 92 92 ALA CB C 89 20.200 20.200 18.860 1.340 17768 338 1 1 . 1 1 92 92 ALA H H 89 7.820 7.820 7.756 0.064 17768 339 1 1 . 1 1 93 93 LEU N N 90 113.600 113.600 117.652 -4.052 17768 340 1 1 . 1 1 93 93 LEU HA H 90 4.020 4.020 4.053 -0.033 17768 341 1 1 . 1 1 93 93 LEU CA C 90 57.200 57.200 57.934 -0.734 17768 342 1 1 . 1 1 93 93 LEU CB C 90 43.700 43.700 42.198 1.502 17768 343 1 1 . 1 1 93 93 LEU H H 90 7.570 7.570 7.950 -0.380 17768 344 1 1 . 1 1 94 94 THR N N 91 102.400 102.400 109.552 -7.152 17768 345 1 1 . 1 1 94 94 THR HA H 91 4.510 4.510 4.467 0.043 17768 346 1 1 . 1 1 94 94 THR CA C 91 61.500 61.500 62.006 -0.506 17768 347 1 1 . 1 1 94 94 THR CB C 91 71.300 71.300 69.309 1.991 17768 348 1 1 . 1 1 94 94 THR H H 91 7.280 7.280 7.608 -0.328 17768 349 1 1 . 1 1 95 95 TYR N N 92 123.600 123.600 125.358 -1.758 17768 350 1 1 . 1 1 95 95 TYR HA H 92 4.330 4.330 4.298 0.032 17768 351 1 1 . 1 1 95 95 TYR CA C 92 59.700 59.700 59.755 -0.055 17768 352 1 1 . 1 1 95 95 TYR CB C 92 37.600 37.600 39.157 -1.557 17768 353 1 1 . 1 1 95 95 TYR H H 92 7.900 7.900 8.180 -0.280 17768 354 1 1 . 1 1 96 96 LYS N N 93 117.500 117.500 119.924 -2.424 17768 355 1 1 . 1 1 96 96 LYS HA H 93 4.550 4.550 4.524 0.026 17768 356 1 1 . 1 1 96 96 LYS CA C 93 53.700 53.700 53.088 0.612 17768 357 1 1 . 1 1 96 96 LYS CB C 93 33.500 33.500 32.823 0.677 17768 358 1 1 . 1 1 96 96 LYS H H 93 7.000 7.000 7.402 -0.402 17768 359 1 1 . 1 1 97 97 PRO HA H 94 4.370 4.370 4.395 -0.025 17768 360 1 1 . 1 1 97 97 PRO CA C 94 63.600 63.600 62.558 1.042 17768 361 1 1 . 1 1 97 97 PRO CB C 94 32.700 32.700 32.345 0.355 17768 362 1 1 . 1 1 98 98 LEU N N 95 125.400 125.400 124.179 1.221 17768 363 1 1 . 1 1 98 98 LEU HA H 95 4.620 4.620 4.492 0.129 17768 364 1 1 . 1 1 98 98 LEU CA C 95 53.800 53.800 54.723 -0.923 17768 365 1 1 . 1 1 98 98 LEU CB C 95 43.600 43.600 41.225 2.375 17768 366 1 1 . 1 1 98 98 LEU H H 95 8.380 8.380 8.604 -0.224 17768 367 1 1 . 1 1 99 99 MET N N 96 123.100 123.100 123.195 -0.095 17768 368 1 1 . 1 1 99 99 MET HA H 96 5.480 5.480 5.162 0.318 17768 369 1 1 . 1 1 99 99 MET CA C 96 55.200 55.200 54.762 0.438 17768 370 1 1 . 1 1 99 99 MET CB C 96 37.200 37.200 37.035 0.165 17768 371 1 1 . 1 1 99 99 MET H H 96 8.480 8.480 8.193 0.287 17768 372 1 1 . 1 1 100 100 PHE N N 97 122.900 122.900 122.922 -0.022 17768 373 1 1 . 1 1 100 100 PHE HA H 97 4.390 4.390 5.092 -0.702 17768 374 1 1 . 1 1 100 100 PHE CA C 97 60.300 60.300 56.618 3.682 17768 375 1 1 . 1 1 100 100 PHE CB C 97 43.100 43.100 44.005 -0.905 17768 376 1 1 . 1 1 100 100 PHE H H 97 8.640 8.640 8.971 -0.331 17768 377 1 1 . 1 1 101 101 GLU N N 98 125.300 125.300 124.956 0.344 17768 378 1 1 . 1 1 101 101 GLU HA H 98 3.430 3.430 3.809 -0.379 17768 379 1 1 . 1 1 101 101 GLU CA C 98 58.200 58.200 57.218 0.982 17768 380 1 1 . 1 1 101 101 GLU CB C 98 28.400 28.400 27.118 1.282 17768 381 1 1 . 1 1 101 101 GLU H H 98 8.640 8.640 8.171 0.469 17768 382 1 1 . 1 1 102 102 GLY N N 99 107.100 107.100 110.117 -3.017 17768 383 1 1 . 1 1 102 102 GLY CA C 99 45.700 45.700 44.303 1.397 17768 384 1 1 . 1 1 102 102 GLY H H 99 8.250 8.250 8.132 0.118 17768 385 1 1 . 1 1 103 103 PHE N N 100 120.200 120.200 121.545 -1.345 17768 386 1 1 . 1 1 103 103 PHE HA H 100 4.730 4.730 4.709 0.021 17768 387 1 1 . 1 1 103 103 PHE CA C 100 57.900 57.900 56.759 1.141 17768 388 1 1 . 1 1 103 103 PHE CB C 100 43.000 43.000 40.906 2.094 17768 389 1 1 . 1 1 103 103 PHE H H 100 8.310 8.310 8.121 0.189 17768 390 1 1 . 1 1 104 104 THR N N 101 116.100 116.100 118.228 -2.128 17768 391 1 1 . 1 1 104 104 THR HA H 101 4.970 4.970 4.458 0.512 17768 392 1 1 . 1 1 104 104 THR CA C 101 61.900 61.900 60.858 1.042 17768 393 1 1 . 1 1 104 104 THR CB C 101 71.400 71.400 71.034 0.366 17768 394 1 1 . 1 1 104 104 THR H H 101 8.250 8.250 8.343 -0.093 17768 395 1 1 . 1 1 105 105 PHE N N 102 123.200 123.200 122.521 0.679 17768 396 1 1 . 1 1 105 105 PHE HA H 102 5.610 5.610 4.864 0.746 17768 397 1 1 . 1 1 105 105 PHE CA C 102 55.600 55.600 56.114 -0.514 17768 398 1 1 . 1 1 105 105 PHE CB C 102 42.600 42.600 41.093 1.507 17768 399 1 1 . 1 1 105 105 PHE H H 102 8.840 8.840 7.970 0.870 17768 400 1 1 . 1 1 106 106 VAL N N 103 120.000 120.000 121.480 -1.480 17768 401 1 1 . 1 1 106 106 VAL HA H 103 4.500 4.500 4.470 0.030 17768 402 1 1 . 1 1 106 106 VAL CA C 103 61.200 61.200 60.365 0.835 17768 403 1 1 . 1 1 106 106 VAL CB C 103 35.200 35.200 36.056 -0.856 17768 404 1 1 . 1 1 106 106 VAL H H 103 8.460 8.460 8.337 0.123 17768 405 1 1 . 1 1 107 107 ALA N N 104 130.400 130.400 130.406 -0.006 17768 406 1 1 . 1 1 107 107 ALA HA H 104 3.840 3.840 4.504 -0.664 17768 407 1 1 . 1 1 107 107 ALA CA C 104 52.400 52.400 51.933 0.467 17768 408 1 1 . 1 1 107 107 ALA CB C 104 17.800 17.800 18.642 -0.843 17768 409 1 1 . 1 1 107 107 ALA H H 104 9.210 9.210 8.648 0.562 17768 410 1 1 . 1 1 108 108 LYS N N 105 127.100 127.100 127.092 0.008 17768 411 1 1 . 1 1 108 108 LYS HA H 105 4.230 4.230 4.486 -0.256 17768 412 1 1 . 1 1 108 108 LYS CA C 105 56.200 56.200 56.452 -0.252 17768 413 1 1 . 1 1 108 108 LYS H H 105 8.670 8.670 8.109 0.561 17768 414 1 1 . 1 1 115 115 VAL HA H 112 4.500 4.500 4.451 0.049 17768 415 1 1 . 1 1 115 115 VAL CA C 112 62.200 62.200 61.764 0.436 17768 416 1 1 . 1 1 115 115 VAL CB C 112 33.500 33.500 32.207 1.293 17768 417 1 1 . 1 1 116 116 ILE N N 113 125.200 125.200 121.737 3.463 17768 418 1 1 . 1 1 116 116 ILE HA H 113 4.520 4.520 4.490 0.030 17768 419 1 1 . 1 1 116 116 ILE CA C 113 59.900 59.900 59.437 0.463 17768 420 1 1 . 1 1 116 116 ILE CB C 113 41.700 41.700 41.359 0.341 17768 421 1 1 . 1 1 116 116 ILE H H 113 8.760 8.760 8.106 0.654 17768 422 1 1 . 1 1 117 117 THR N N 114 119.000 119.000 118.080 0.920 17768 423 1 1 . 1 1 117 117 THR HA H 114 4.560 4.560 4.605 -0.045 17768 424 1 1 . 1 1 117 117 THR CA C 114 62.300 62.300 61.681 0.619 17768 425 1 1 . 1 1 117 117 THR CB C 114 69.400 69.400 69.899 -0.499 17768 426 1 1 . 1 1 117 117 THR H H 114 8.380 8.380 8.194 0.186 17768 427 1 1 . 1 1 118 118 ASP N N 115 126.200 126.200 126.317 -0.117 17768 428 1 1 . 1 1 118 118 ASP HA H 115 4.650 4.650 4.962 -0.312 17768 429 1 1 . 1 1 118 118 ASP CA C 115 54.500 54.500 53.307 1.193 17768 430 1 1 . 1 1 118 118 ASP CB C 115 43.300 43.300 43.720 -0.420 17768 431 1 1 . 1 1 118 118 ASP H H 115 8.920 8.920 8.468 0.452 17768 432 1 1 . 1 1 119 119 THR HA H 116 3.990 3.990 4.120 -0.130 17768 433 1 1 . 1 1 119 119 THR CA C 116 64.800 64.800 64.654 0.146 17768 434 1 1 . 1 1 119 119 THR CB C 116 69.200 69.200 69.055 0.145 17768 435 1 1 . 1 1 120 120 ASP N N 117 120.500 120.500 121.043 -0.543 17768 436 1 1 . 1 1 120 120 ASP CA C 117 54.800 54.800 53.700 1.100 17768 437 1 1 . 1 1 120 120 ASP CB C 117 39.700 39.700 41.057 -1.357 17768 438 1 1 . 1 1 120 120 ASP H H 117 8.360 8.360 8.131 0.229 17768 439 1 1 . 1 1 121 121 GLY N N 118 108.600 108.600 108.848 -0.248 17768 440 1 1 . 1 1 121 121 GLY CA C 118 45.800 45.800 45.043 0.757 17768 441 1 1 . 1 1 121 121 GLY H H 118 8.310 8.310 7.736 0.574 17768 442 1 1 . 1 1 122 122 VAL N N 119 118.600 118.600 119.046 -0.446 17768 443 1 1 . 1 1 122 122 VAL HA H 119 4.200 4.200 4.202 -0.002 17768 444 1 1 . 1 1 122 122 VAL CA C 119 63.200 63.200 61.672 1.528 17768 445 1 1 . 1 1 122 122 VAL CB C 119 36.000 36.000 32.913 3.087 17768 446 1 1 . 1 1 122 122 VAL H H 119 8.500 8.500 7.792 0.708 17768 447 1 1 . 1 1 123 123 THR N N 120 123.300 123.300 118.881 4.419 17768 448 1 1 . 1 1 123 123 THR HA H 120 4.030 4.030 4.252 -0.222 17768 449 1 1 . 1 1 123 123 THR CA C 120 64.800 64.800 62.417 2.383 17768 450 1 1 . 1 1 123 123 THR CB C 120 68.400 68.400 69.520 -1.120 17768 451 1 1 . 1 1 123 123 THR H H 120 9.700 9.700 8.086 1.614 17768 452 1 1 . 1 1 124 124 LYS N N 121 125.500 125.500 126.737 -1.237 17768 453 1 1 . 1 1 124 124 LYS HA H 121 4.550 4.550 4.482 0.068 17768 454 1 1 . 1 1 124 124 LYS CA C 121 54.300 54.300 55.585 -1.285 17768 455 1 1 . 1 1 124 124 LYS H H 121 8.650 8.650 8.653 -0.003 17768 456 1 1 . 1 1 125 125 HIS N N 122 121.400 121.400 122.289 -0.889 17768 457 1 1 . 1 1 125 125 HIS HA H 122 5.080 5.080 5.190 -0.110 17768 458 1 1 . 1 1 125 125 HIS CA C 122 51.600 51.600 54.246 -2.646 17768 459 1 1 . 1 1 125 125 HIS CB C 122 31.600 31.600 34.471 -2.871 17768 460 1 1 . 1 1 125 125 HIS H H 122 8.580 8.580 8.586 -0.006 17768 461 1 1 . 1 1 126 126 GLY N N 123 114.000 114.000 110.518 3.482 17768 462 1 1 . 1 1 126 126 GLY CA C 123 44.200 44.200 44.420 -0.220 17768 463 1 1 . 1 1 126 126 GLY H H 123 10.010 10.010 8.849 1.161 17768 464 1 1 . 1 1 127 127 ILE N N 124 124.000 124.000 126.671 -2.671 17768 465 1 1 . 1 1 127 127 ILE HA H 124 4.480 4.480 4.658 -0.178 17768 466 1 1 . 1 1 127 127 ILE CA C 124 60.700 60.700 58.949 1.751 17768 467 1 1 . 1 1 127 127 ILE CB C 124 41.100 41.100 39.483 1.617 17768 468 1 1 . 1 1 127 127 ILE H H 124 8.740 8.740 8.498 0.242 17768 469 1 1 . 1 1 128 128 ILE N N 125 126.200 126.200 130.090 -3.890 17768 470 1 1 . 1 1 128 128 ILE HA H 125 4.780 4.780 4.415 0.365 17768 471 1 1 . 1 1 128 128 ILE CA C 125 60.100 60.100 60.148 -0.048 17768 472 1 1 . 1 1 128 128 ILE CB C 125 41.800 41.800 40.590 1.210 17768 473 1 1 . 1 1 128 128 ILE H H 125 8.640 8.640 8.953 -0.313 17768 474 1 1 . 1 1 129 129 LYS N N 126 126.300 126.300 126.825 -0.525 17768 475 1 1 . 1 1 129 129 LYS HA H 126 5.410 5.410 4.826 0.584 17768 476 1 1 . 1 1 129 129 LYS CA C 126 55.600 55.600 55.564 0.036 17768 477 1 1 . 1 1 129 129 LYS CB C 126 36.100 36.100 34.347 1.753 17768 478 1 1 . 1 1 129 129 LYS H H 126 8.990 8.990 8.547 0.443 17768 479 1 1 . 1 1 130 130 VAL N N 127 126.300 126.300 125.532 0.768 17768 480 1 1 . 1 1 130 130 VAL HA H 127 4.560 4.560 4.237 0.323 17768 481 1 1 . 1 1 130 130 VAL CA C 127 61.100 61.100 60.730 0.369 17768 482 1 1 . 1 1 130 130 VAL CB C 127 36.000 36.000 35.544 0.456 17768 483 1 1 . 1 1 130 130 VAL H H 127 8.880 8.880 9.053 -0.173 17768 484 1 1 . 1 1 131 131 ARG N N 128 126.600 126.600 122.867 3.733 17768 485 1 1 . 1 1 131 131 ARG HA H 128 4.960 4.960 4.984 -0.024 17768 486 1 1 . 1 1 131 131 ARG CA C 128 55.600 55.600 54.663 0.937 17768 487 1 1 . 1 1 131 131 ARG CB C 128 32.600 32.600 34.207 -1.607 17768 488 1 1 . 1 1 131 131 ARG H H 128 8.720 8.720 8.144 0.576 17768 489 1 1 . 1 1 132 132 PHE N N 129 125.700 125.700 121.214 4.486 17768 490 1 1 . 1 1 132 132 PHE HA H 129 5.610 5.610 5.358 0.252 17768 491 1 1 . 1 1 132 132 PHE CA C 129 56.600 56.600 56.104 0.496 17768 492 1 1 . 1 1 132 132 PHE CB C 129 42.400 42.400 41.931 0.469 17768 493 1 1 . 1 1 132 132 PHE H H 129 9.720 9.720 9.210 0.510 17768 494 1 1 . 1 1 133 133 THR N N 130 114.700 114.700 117.751 -3.051 17768 495 1 1 . 1 1 133 133 THR HA H 130 5.070 5.070 4.805 0.265 17768 496 1 1 . 1 1 133 133 THR CA C 130 61.800 61.800 61.598 0.202 17768 497 1 1 . 1 1 133 133 THR CB C 130 71.100 71.100 71.533 -0.433 17768 498 1 1 . 1 1 133 133 THR H H 130 9.100 9.100 9.190 -0.090 17768 499 1 1 . 1 1 134 134 ILE N N 131 123.000 123.000 120.758 2.242 17768 500 1 1 . 1 1 134 134 ILE CA C 131 61.400 61.400 60.406 0.994 17768 501 1 1 . 1 1 134 134 ILE H H 131 8.400 8.400 8.622 -0.222 17768 502 1 2 . 1 1 6 6 TRP HA H 3 4.240 4.240 4.841 -0.601 17768 503 1 2 . 1 1 6 6 TRP CB C 3 29.900 29.900 30.668 -0.768 17768 504 1 2 . 1 1 8 8 LEU CA C 5 57.800 57.800 56.932 0.868 17768 505 1 2 . 1 1 8 8 LEU CB C 5 39.700 39.700 41.651 -1.951 17768 506 1 2 . 1 1 9 9 ALA N N 6 122.500 122.500 120.562 1.938 17768 507 1 2 . 1 1 9 9 ALA HA H 6 2.980 2.980 4.047 -1.067 17768 508 1 2 . 1 1 9 9 ALA CA C 6 54.700 54.700 55.278 -0.578 17768 509 1 2 . 1 1 9 9 ALA CB C 6 18.800 18.800 18.259 0.541 17768 510 1 2 . 1 1 9 9 ALA H H 6 8.150 8.150 8.626 -0.476 17768 511 1 2 . 1 1 10 10 SER N N 7 112.300 112.300 114.153 -1.853 17768 512 1 2 . 1 1 10 10 SER HA H 7 3.660 3.660 3.990 -0.330 17768 513 1 2 . 1 1 10 10 SER CA C 7 62.300 62.300 61.389 0.911 17768 514 1 2 . 1 1 10 10 SER H H 7 7.910 7.910 7.797 0.113 17768 515 1 2 . 1 1 11 11 ARG N N 8 122.300 122.300 120.677 1.623 17768 516 1 2 . 1 1 11 11 ARG HA H 8 3.950 3.950 4.078 -0.128 17768 517 1 2 . 1 1 11 11 ARG CA C 8 58.600 58.600 57.691 0.909 17768 518 1 2 . 1 1 11 11 ARG CB C 8 29.800 29.800 29.929 -0.129 17768 519 1 2 . 1 1 11 11 ARG H H 8 7.390 7.390 7.584 -0.194 17768 520 1 2 . 1 1 12 12 ALA N N 9 121.500 121.500 122.529 -1.029 17768 521 1 2 . 1 1 12 12 ALA HA H 9 3.870 3.870 3.678 0.193 17768 522 1 2 . 1 1 12 12 ALA CA C 9 55.000 55.000 54.388 0.612 17768 523 1 2 . 1 1 12 12 ALA CB C 9 19.200 19.200 17.241 1.959 17768 524 1 2 . 1 1 12 12 ALA H H 9 7.720 7.720 8.344 -0.624 17768 525 1 2 . 1 1 13 13 LEU N N 10 119.000 119.000 119.571 -0.571 17768 526 1 2 . 1 1 13 13 LEU HA H 10 2.910 2.910 3.765 -0.855 17768 527 1 2 . 1 1 13 13 LEU CA C 10 57.600 57.600 57.695 -0.095 17768 528 1 2 . 1 1 13 13 LEU CB C 10 40.000 40.000 40.621 -0.621 17768 529 1 2 . 1 1 13 13 LEU H H 10 7.940 7.940 7.299 0.641 17768 530 1 2 . 1 1 14 14 GLN N N 11 119.300 119.300 118.900 0.400 17768 531 1 2 . 1 1 14 14 GLN HA H 11 3.350 3.350 3.942 -0.592 17768 532 1 2 . 1 1 14 14 GLN CA C 11 60.700 60.700 58.867 1.833 17768 533 1 2 . 1 1 14 14 GLN CB C 11 28.000 28.000 28.317 -0.317 17768 534 1 2 . 1 1 14 14 GLN H H 11 7.390 7.390 8.045 -0.655 17768 535 1 2 . 1 1 15 15 LYS N N 12 116.200 116.200 119.766 -3.566 17768 536 1 2 . 1 1 15 15 LYS HA H 12 3.620 3.620 4.163 -0.543 17768 537 1 2 . 1 1 15 15 LYS CA C 12 58.300 58.300 58.660 -0.360 17768 538 1 2 . 1 1 15 15 LYS CB C 12 31.800 31.800 31.294 0.506 17768 539 1 2 . 1 1 15 15 LYS H H 12 7.470 7.470 7.536 -0.066 17768 540 1 2 . 1 1 16 16 ALA N N 13 121.700 121.700 122.328 -0.628 17768 541 1 2 . 1 1 16 16 ALA HA H 13 4.170 4.170 4.282 -0.112 17768 542 1 2 . 1 1 16 16 ALA CA C 13 55.400 55.400 54.882 0.518 17768 543 1 2 . 1 1 16 16 ALA CB C 13 19.600 19.600 18.351 1.249 17768 544 1 2 . 1 1 16 16 ALA H H 13 8.560 8.560 7.718 0.842 17768 545 1 2 . 1 1 17 17 THR N N 14 108.700 108.700 116.736 -8.036 17768 546 1 2 . 1 1 17 17 THR HA H 14 3.650 3.650 4.348 -0.698 17768 547 1 2 . 1 1 17 17 THR CA C 14 66.500 66.500 66.560 -0.060 17768 548 1 2 . 1 1 17 17 THR CB C 14 69.300 69.300 68.878 0.422 17768 549 1 2 . 1 1 17 17 THR H H 14 8.210 8.210 8.154 0.056 17768 550 1 2 . 1 1 18 18 VAL N N 15 122.600 122.600 121.735 0.865 17768 551 1 2 . 1 1 18 18 VAL HA H 15 3.400 3.400 3.722 -0.322 17768 552 1 2 . 1 1 18 18 VAL CA C 15 68.400 68.400 66.828 1.572 17768 553 1 2 . 1 1 18 18 VAL CB C 15 31.500 31.500 31.564 -0.063 17768 554 1 2 . 1 1 18 18 VAL H H 15 7.570 7.570 8.314 -0.744 17768 555 1 2 . 1 1 19 19 GLU N N 16 117.400 117.400 120.257 -2.857 17768 556 1 2 . 1 1 19 19 GLU HA H 16 4.170 4.170 4.055 0.115 17768 557 1 2 . 1 1 19 19 GLU CA C 16 59.700 59.700 59.755 -0.055 17768 558 1 2 . 1 1 19 19 GLU CB C 16 29.200 29.200 29.405 -0.205 17768 559 1 2 . 1 1 19 19 GLU H H 16 7.560 7.560 8.078 -0.518 17768 560 1 2 . 1 1 20 20 ASN N N 17 120.900 120.900 119.381 1.519 17768 561 1 2 . 1 1 20 20 ASN HA H 17 4.230 4.230 4.719 -0.489 17768 562 1 2 . 1 1 20 20 ASN CA C 17 57.200 57.200 56.505 0.695 17768 563 1 2 . 1 1 20 20 ASN CB C 17 37.900 37.900 38.139 -0.239 17768 564 1 2 . 1 1 20 20 ASN H H 17 8.150 8.150 7.946 0.204 17768 565 1 2 . 1 1 21 21 LEU N N 18 119.500 119.500 119.433 0.067 17768 566 1 2 . 1 1 21 21 LEU HA H 18 3.920 3.920 4.161 -0.241 17768 567 1 2 . 1 1 21 21 LEU CA C 18 60.100 60.100 58.454 1.646 17768 568 1 2 . 1 1 21 21 LEU CB C 18 42.600 42.600 42.024 0.576 17768 569 1 2 . 1 1 21 21 LEU H H 18 8.500 8.500 8.243 0.257 17768 570 1 2 . 1 1 22 22 GLU N N 19 112.100 112.100 114.089 -1.989 17768 571 1 2 . 1 1 22 22 GLU HA H 19 4.600 4.600 4.225 0.375 17768 572 1 2 . 1 1 22 22 GLU CA C 19 58.700 58.700 57.679 1.020 17768 573 1 2 . 1 1 22 22 GLU CB C 19 30.200 30.200 30.122 0.078 17768 574 1 2 . 1 1 22 22 GLU H H 19 8.450 8.450 8.053 0.397 17768 575 1 2 . 1 1 23 23 SER N N 20 110.300 110.300 114.823 -4.523 17768 576 1 2 . 1 1 23 23 SER HA H 20 4.490 4.490 4.519 -0.029 17768 577 1 2 . 1 1 23 23 SER CA C 20 58.600 58.600 58.972 -0.372 17768 578 1 2 . 1 1 23 23 SER H H 20 7.570 7.570 7.952 -0.382 17768 579 1 2 . 1 1 24 24 TYR N N 21 125.300 125.300 124.556 0.744 17768 580 1 2 . 1 1 24 24 TYR HA H 21 4.580 4.580 3.782 0.798 17768 581 1 2 . 1 1 24 24 TYR CA C 21 57.700 57.700 56.765 0.935 17768 582 1 2 . 1 1 24 24 TYR CB C 21 37.400 37.400 38.112 -0.712 17768 583 1 2 . 1 1 24 24 TYR H H 21 7.560 7.560 8.428 -0.868 17768 584 1 2 . 1 1 25 25 GLN N N 22 130.000 130.000 127.281 2.719 17768 585 1 2 . 1 1 25 25 GLN HA H 22 3.850 3.850 3.823 0.027 17768 586 1 2 . 1 1 25 25 GLN CA C 22 60.800 60.800 59.816 0.984 17768 587 1 2 . 1 1 25 25 GLN CB C 22 26.300 26.300 25.597 0.703 17768 588 1 2 . 1 1 25 25 GLN H H 22 8.710 8.710 8.190 0.520 17768 589 1 2 . 1 1 26 26 PRO HA H 23 4.010 4.010 4.360 -0.350 17768 590 1 2 . 1 1 27 27 LEU N N 24 112.400 112.400 117.553 -5.153 17768 591 1 2 . 1 1 27 27 LEU HA H 24 4.210 4.210 4.029 0.181 17768 592 1 2 . 1 1 27 27 LEU CA C 24 57.300 57.300 57.174 0.126 17768 593 1 2 . 1 1 27 27 LEU CB C 24 43.100 43.100 41.608 1.492 17768 594 1 2 . 1 1 27 27 LEU H H 24 6.720 6.720 8.006 -1.286 17768 595 1 2 . 1 1 28 28 MET N N 25 116.900 116.900 115.629 1.271 17768 596 1 2 . 1 1 28 28 MET HA H 25 4.510 4.510 4.147 0.363 17768 597 1 2 . 1 1 28 28 MET CA C 25 55.900 55.900 58.512 -2.612 17768 598 1 2 . 1 1 28 28 MET CB C 25 29.100 29.100 32.616 -3.516 17768 599 1 2 . 1 1 28 28 MET H H 25 7.620 7.620 7.384 0.236 17768 600 1 2 . 1 1 29 29 GLU N N 26 116.100 116.100 117.055 -0.955 17768 601 1 2 . 1 1 29 29 GLU HA H 26 4.140 4.140 4.242 -0.102 17768 602 1 2 . 1 1 29 29 GLU CA C 26 58.400 58.400 57.566 0.834 17768 603 1 2 . 1 1 29 29 GLU CB C 26 30.300 30.300 29.980 0.320 17768 604 1 2 . 1 1 29 29 GLU H H 26 8.060 8.060 7.557 0.503 17768 605 1 2 . 1 1 30 30 MET N N 27 115.100 115.100 118.127 -3.027 17768 606 1 2 . 1 1 30 30 MET HA H 27 4.450 4.450 4.478 -0.028 17768 607 1 2 . 1 1 30 30 MET CA C 27 57.000 57.000 56.057 0.943 17768 608 1 2 . 1 1 30 30 MET CB C 27 36.500 36.500 34.318 2.182 17768 609 1 2 . 1 1 30 30 MET H H 27 7.920 7.920 7.800 0.120 17768 610 1 2 . 1 1 31 31 VAL N N 28 107.100 107.100 116.146 -9.046 17768 611 1 2 . 1 1 31 31 VAL HA H 28 4.710 4.710 4.566 0.144 17768 612 1 2 . 1 1 31 31 VAL CA C 28 58.600 58.600 59.705 -1.105 17768 613 1 2 . 1 1 31 31 VAL CB C 28 36.500 36.500 34.277 2.223 17768 614 1 2 . 1 1 31 31 VAL H H 28 7.180 7.180 7.705 -0.525 17768 615 1 2 . 1 1 32 32 ASN N N 29 115.300 115.300 123.271 -7.971 17768 616 1 2 . 1 1 32 32 ASN HA H 29 4.700 4.700 4.774 -0.074 17768 617 1 2 . 1 1 32 32 ASN CA C 29 55.800 55.800 53.816 1.984 17768 618 1 2 . 1 1 32 32 ASN CB C 29 40.400 40.400 39.780 0.620 17768 619 1 2 . 1 1 32 32 ASN H H 29 8.670 8.670 8.720 -0.050 17768 620 1 2 . 1 1 33 33 GLN N N 30 108.900 108.900 119.307 -10.407 17768 621 1 2 . 1 1 33 33 GLN HA H 30 4.620 4.620 4.582 0.038 17768 622 1 2 . 1 1 33 33 GLN CA C 30 55.600 55.600 54.671 0.929 17768 623 1 2 . 1 1 33 33 GLN CB C 30 30.400 30.400 29.428 0.972 17768 624 1 2 . 1 1 33 33 GLN H H 30 7.190 7.190 8.256 -1.066 17768 625 1 2 . 1 1 34 34 VAL N N 31 122.000 122.000 120.764 1.236 17768 626 1 2 . 1 1 34 34 VAL HA H 31 4.910 4.910 4.873 0.037 17768 627 1 2 . 1 1 34 34 VAL CA C 31 62.600 62.600 61.450 1.150 17768 628 1 2 . 1 1 34 34 VAL CB C 31 33.800 33.800 32.416 1.384 17768 629 1 2 . 1 1 34 34 VAL H H 31 8.860 8.860 7.908 0.952 17768 630 1 2 . 1 1 35 35 THR N N 32 119.200 119.200 123.556 -4.356 17768 631 1 2 . 1 1 35 35 THR HA H 32 4.900 4.900 4.665 0.235 17768 632 1 2 . 1 1 35 35 THR CA C 32 59.100 59.100 60.168 -1.068 17768 633 1 2 . 1 1 35 35 THR CB C 32 70.100 70.100 70.847 -0.746 17768 634 1 2 . 1 1 35 35 THR H H 32 8.910 8.910 8.871 0.039 17768 635 1 2 . 1 1 36 36 GLU H H 33 8.200 8.200 8.864 -0.664 17768 636 1 2 . 1 1 38 38 PRO HA H 35 4.120 4.120 4.526 -0.406 17768 637 1 2 . 1 1 39 39 GLY N N 36 111.100 111.100 109.322 1.778 17768 638 1 2 . 1 1 39 39 GLY CA C 36 44.700 44.700 45.535 -0.835 17768 639 1 2 . 1 1 39 39 GLY H H 36 8.570 8.570 8.732 -0.162 17768 640 1 2 . 1 1 40 40 LYS HA H 37 3.820 3.820 4.137 -0.317 17768 641 1 2 . 1 1 40 40 LYS CA C 37 58.800 58.800 57.651 1.149 17768 642 1 2 . 1 1 40 40 LYS CB C 37 32.600 32.600 31.817 0.783 17768 643 1 2 . 1 1 40 40 LYS H H 37 7.070 7.070 8.442 -1.372 17768 644 1 2 . 1 1 41 41 ASP N N 38 116.100 116.100 116.670 -0.570 17768 645 1 2 . 1 1 41 41 ASP HA H 38 4.570 4.570 4.597 -0.027 17768 646 1 2 . 1 1 41 41 ASP CA C 38 53.500 53.500 53.557 -0.057 17768 647 1 2 . 1 1 41 41 ASP CB C 38 40.800 40.800 40.447 0.353 17768 648 1 2 . 1 1 41 41 ASP H H 38 8.250 8.250 8.214 0.036 17768 649 1 2 . 1 1 42 42 ASP N N 39 123.300 123.300 121.924 1.376 17768 650 1 2 . 1 1 42 42 ASP HA H 39 4.450 4.450 4.775 -0.325 17768 651 1 2 . 1 1 42 42 ASP CA C 39 53.500 53.500 52.234 1.266 17768 652 1 2 . 1 1 42 42 ASP CB C 39 39.300 39.300 41.400 -2.100 17768 653 1 2 . 1 1 42 42 ASP H H 39 7.070 7.070 7.230 -0.160 17768 654 1 2 . 1 1 43 43 PRO HA H 40 4.300 4.300 4.247 0.053 17768 655 1 2 . 1 1 43 43 PRO CA C 40 62.500 62.500 63.237 -0.737 17768 656 1 2 . 1 1 43 43 PRO CB C 40 32.100 32.100 32.210 -0.110 17768 657 1 2 . 1 1 44 44 TYR N N 41 122.700 122.700 121.642 1.058 17768 658 1 2 . 1 1 44 44 TYR HA H 41 4.600 4.600 4.809 -0.209 17768 659 1 2 . 1 1 44 44 TYR CA C 41 55.100 55.100 55.596 -0.497 17768 660 1 2 . 1 1 44 44 TYR CB C 41 37.500 37.500 38.775 -1.275 17768 661 1 2 . 1 1 44 44 TYR H H 41 8.200 8.200 8.398 -0.198 17768 662 1 2 . 1 1 45 45 PRO HA H 42 5.600 5.600 4.983 0.617 17768 663 1 2 . 1 1 45 45 PRO CA C 42 62.500 62.500 62.689 -0.189 17768 664 1 2 . 1 1 45 45 PRO CB C 42 36.100 36.100 33.022 3.078 17768 665 1 2 . 1 1 46 46 TYR N N 43 113.000 113.000 115.812 -2.812 17768 666 1 2 . 1 1 46 46 TYR HA H 43 5.160 5.160 4.785 0.376 17768 667 1 2 . 1 1 46 46 TYR CA C 43 57.700 57.700 56.832 0.868 17768 668 1 2 . 1 1 46 46 TYR CB C 43 40.900 40.900 39.440 1.460 17768 669 1 2 . 1 1 46 46 TYR H H 43 8.640 8.640 8.839 -0.199 17768 670 1 2 . 1 1 47 47 VAL N N 44 118.300 118.300 120.677 -2.377 17768 671 1 2 . 1 1 47 47 VAL HA H 44 5.500 5.500 4.780 0.720 17768 672 1 2 . 1 1 47 47 VAL CA C 44 60.800 60.800 59.865 0.935 17768 673 1 2 . 1 1 47 47 VAL CB C 44 35.300 35.300 36.197 -0.896 17768 674 1 2 . 1 1 47 47 VAL H H 44 8.210 8.210 8.232 -0.022 17768 675 1 2 . 1 1 48 48 VAL N N 45 127.100 127.100 125.152 1.948 17768 676 1 2 . 1 1 48 48 VAL HA H 45 5.510 5.510 5.431 0.079 17768 677 1 2 . 1 1 48 48 VAL CA C 45 59.700 59.700 59.035 0.665 17768 678 1 2 . 1 1 48 48 VAL CB C 45 35.300 35.300 34.520 0.780 17768 679 1 2 . 1 1 48 48 VAL H H 45 9.960 9.960 8.597 1.363 17768 680 1 2 . 1 1 49 49 ILE N N 46 126.500 126.500 125.730 0.770 17768 681 1 2 . 1 1 49 49 ILE HA H 46 3.990 3.990 4.760 -0.770 17768 682 1 2 . 1 1 49 49 ILE CA C 46 60.900 60.900 59.827 1.073 17768 683 1 2 . 1 1 49 49 ILE CB C 46 38.200 38.200 36.717 1.484 17768 684 1 2 . 1 1 49 49 ILE H H 46 8.160 8.160 8.331 -0.171 17768 685 1 2 . 1 1 50 50 GLY N N 47 116.200 116.200 114.142 2.058 17768 686 1 2 . 1 1 50 50 GLY CA C 47 44.900 44.900 45.654 -0.754 17768 687 1 2 . 1 1 50 50 GLY H H 47 8.100 8.100 8.693 -0.593 17768 688 1 2 . 1 1 51 51 ASP N N 48 118.000 118.000 119.334 -1.334 17768 689 1 2 . 1 1 51 51 ASP HA H 48 4.490 4.490 4.867 -0.377 17768 690 1 2 . 1 1 51 51 ASP CA C 48 54.900 54.900 53.141 1.759 17768 691 1 2 . 1 1 51 51 ASP CB C 48 42.500 42.500 44.200 -1.700 17768 692 1 2 . 1 1 51 51 ASP H H 48 8.150 8.150 8.343 -0.193 17768 693 1 2 . 1 1 52 52 GLN N N 49 118.000 118.000 122.749 -4.749 17768 694 1 2 . 1 1 52 52 GLN HA H 49 4.910 4.910 4.519 0.391 17768 695 1 2 . 1 1 52 52 GLN CA C 49 55.000 55.000 55.411 -0.411 17768 696 1 2 . 1 1 52 52 GLN CB C 49 31.100 31.100 30.655 0.445 17768 697 1 2 . 1 1 52 52 GLN H H 49 8.400 8.400 8.410 -0.010 17768 698 1 2 . 1 1 53 53 SER N N 50 115.900 115.900 121.378 -5.478 17768 699 1 2 . 1 1 53 53 SER CA C 50 58.200 58.200 58.278 -0.077 17768 700 1 2 . 1 1 53 53 SER CB C 50 64.700 64.700 62.114 2.586 17768 701 1 2 . 1 1 53 53 SER H H 50 8.770 8.770 8.754 0.016 17768 702 1 2 . 1 1 56 56 PRO HA H 53 4.300 4.300 4.595 -0.295 17768 703 1 2 . 1 1 57 57 PHE N N 54 126.200 126.200 125.025 1.175 17768 704 1 2 . 1 1 57 57 PHE HA H 54 4.860 4.860 4.731 0.129 17768 705 1 2 . 1 1 57 57 PHE CA C 54 53.100 53.100 57.918 -4.818 17768 706 1 2 . 1 1 57 57 PHE CB C 54 40.400 40.400 41.952 -1.552 17768 707 1 2 . 1 1 57 57 PHE H H 54 8.620 8.620 8.512 0.108 17768 708 1 2 . 1 1 59 59 THR HA H 56 4.910 4.910 4.462 0.448 17768 709 1 2 . 1 1 60 60 LYS N N 57 123.900 123.900 125.025 -1.125 17768 710 1 2 . 1 1 60 60 LYS HA H 57 4.670 4.670 4.707 -0.037 17768 711 1 2 . 1 1 60 60 LYS CA C 57 56.900 56.900 56.608 0.292 17768 712 1 2 . 1 1 60 60 LYS CB C 57 31.400 31.400 33.066 -1.666 17768 713 1 2 . 1 1 60 60 LYS H H 57 8.760 8.760 8.696 0.064 17768 714 1 2 . 1 1 61 61 SER N N 58 113.900 113.900 117.433 -3.533 17768 715 1 2 . 1 1 61 61 SER HA H 58 4.690 4.690 4.502 0.188 17768 716 1 2 . 1 1 61 61 SER CA C 58 55.000 55.000 57.954 -2.954 17768 717 1 2 . 1 1 61 61 SER CB C 58 63.000 63.000 64.038 -1.038 17768 718 1 2 . 1 1 61 61 SER H H 58 8.400 8.400 8.204 0.196 17768 719 1 2 . 1 1 66 66 ASN N N 63 117.100 117.100 118.234 -1.134 17768 720 1 2 . 1 1 66 66 ASN HA H 63 5.660 5.660 5.669 -0.009 17768 721 1 2 . 1 1 66 66 ASN CA C 63 53.100 53.100 52.737 0.363 17768 722 1 2 . 1 1 66 66 ASN CB C 63 41.400 41.400 41.435 -0.035 17768 723 1 2 . 1 1 66 66 ASN H H 63 8.260 8.260 8.553 -0.293 17768 724 1 2 . 1 1 67 67 ILE N N 64 120.300 120.300 120.287 0.013 17768 725 1 2 . 1 1 67 67 ILE HA H 64 4.620 4.620 4.553 0.067 17768 726 1 2 . 1 1 67 67 ILE CA C 64 61.300 61.300 60.721 0.579 17768 727 1 2 . 1 1 67 67 ILE CB C 64 43.200 43.200 41.119 2.081 17768 728 1 2 . 1 1 67 67 ILE H H 64 8.910 8.910 8.719 0.191 17768 729 1 2 . 1 1 68 68 THR N N 65 124.100 124.100 122.667 1.433 17768 730 1 2 . 1 1 68 68 THR HA H 65 5.490 5.490 5.143 0.347 17768 731 1 2 . 1 1 68 68 THR CA C 65 61.900 61.900 60.434 1.466 17768 732 1 2 . 1 1 68 68 THR CB C 65 70.200 70.200 70.041 0.159 17768 733 1 2 . 1 1 68 68 THR H H 65 8.940 8.940 8.321 0.619 17768 734 1 2 . 1 1 69 69 MET N N 66 126.700 126.700 129.045 -2.345 17768 735 1 2 . 1 1 69 69 MET HA H 66 5.050 5.050 4.722 0.328 17768 736 1 2 . 1 1 69 69 MET CA C 66 55.100 55.100 55.088 0.012 17768 737 1 2 . 1 1 69 69 MET CB C 66 38.100 38.100 36.686 1.414 17768 738 1 2 . 1 1 69 69 MET H H 66 9.200 9.200 9.137 0.063 17768 739 1 2 . 1 1 70 70 ASP N N 67 123.500 123.500 123.652 -0.152 17768 740 1 2 . 1 1 70 70 ASP HA H 67 5.410 5.410 5.069 0.341 17768 741 1 2 . 1 1 70 70 ASP CA C 67 53.000 53.000 52.884 0.116 17768 742 1 2 . 1 1 70 70 ASP CB C 67 43.500 43.500 45.556 -2.056 17768 743 1 2 . 1 1 70 70 ASP H H 67 7.720 7.720 7.994 -0.274 17768 744 1 2 . 1 1 71 71 PHE N N 68 116.900 116.900 116.740 0.160 17768 745 1 2 . 1 1 71 71 PHE HA H 68 4.830 4.830 5.301 -0.471 17768 746 1 2 . 1 1 71 71 PHE CA C 68 57.000 57.000 55.608 1.392 17768 747 1 2 . 1 1 71 71 PHE CB C 68 43.000 43.000 41.887 1.113 17768 748 1 2 . 1 1 71 71 PHE H H 68 9.130 9.130 8.663 0.467 17768 749 1 2 . 1 1 72 72 HIS N N 69 120.400 120.400 119.779 0.621 17768 750 1 2 . 1 1 72 72 HIS HA H 69 5.430 5.430 4.881 0.549 17768 751 1 2 . 1 1 72 72 HIS CA C 69 55.200 55.200 54.400 0.800 17768 752 1 2 . 1 1 72 72 HIS CB C 69 35.100 35.100 31.211 3.889 17768 753 1 2 . 1 1 72 72 HIS H H 69 9.350 9.350 9.279 0.071 17768 754 1 2 . 1 1 73 73 VAL N N 70 124.900 124.900 122.897 2.003 17768 755 1 2 . 1 1 73 73 VAL HA H 70 4.440 4.440 4.312 0.128 17768 756 1 2 . 1 1 73 73 VAL CA C 70 62.000 62.000 61.316 0.684 17768 757 1 2 . 1 1 73 73 VAL CB C 70 34.300 34.300 33.946 0.354 17768 758 1 2 . 1 1 73 73 VAL H H 70 9.610 9.610 8.339 1.271 17768 759 1 2 . 1 1 74 74 TRP N N 71 129.500 129.500 126.643 2.857 17768 760 1 2 . 1 1 74 74 TRP HA H 71 4.940 4.940 5.227 -0.287 17768 761 1 2 . 1 1 74 74 TRP CA C 71 55.800 55.800 55.655 0.145 17768 762 1 2 . 1 1 74 74 TRP CB C 71 31.000 31.000 32.357 -1.357 17768 763 1 2 . 1 1 74 74 TRP H H 71 8.790 8.790 8.913 -0.123 17768 764 1 2 . 1 1 75 75 GLY CA C 72 44.400 44.400 44.183 0.217 17768 765 1 2 . 1 1 76 76 GLY N N 73 105.500 105.500 109.733 -4.233 17768 766 1 2 . 1 1 76 76 GLY CA C 73 44.800 44.800 43.783 1.017 17768 767 1 2 . 1 1 76 76 GLY H H 73 8.710 8.710 8.279 0.431 17768 768 1 2 . 1 1 77 77 THR N N 74 114.200 114.200 112.569 1.631 17768 769 1 2 . 1 1 77 77 THR HA H 74 4.460 4.460 4.052 0.408 17768 770 1 2 . 1 1 77 77 THR CA C 74 62.700 62.700 64.993 -2.293 17768 771 1 2 . 1 1 77 77 THR CB C 74 70.000 70.000 67.973 2.027 17768 772 1 2 . 1 1 77 77 THR H H 74 9.010 9.010 8.651 0.359 17768 773 1 2 . 1 1 78 78 THR N N 75 110.800 110.800 111.376 -0.576 17768 774 1 2 . 1 1 78 78 THR CA C 75 59.100 59.100 59.767 -0.667 17768 775 1 2 . 1 1 78 78 THR H H 75 7.960 7.960 7.761 0.199 17768 776 1 2 . 1 1 79 79 ARG CA C 76 60.300 60.300 59.327 0.973 17768 777 1 2 . 1 1 79 79 ARG CB C 76 29.600 29.600 29.618 -0.018 17768 778 1 2 . 1 1 80 80 ALA N N 77 120.500 120.500 121.294 -0.794 17768 779 1 2 . 1 1 80 80 ALA HA H 77 4.020 4.020 4.166 -0.146 17768 780 1 2 . 1 1 80 80 ALA CA C 77 55.400 55.400 54.499 0.901 17768 781 1 2 . 1 1 80 80 ALA CB C 77 18.700 18.700 18.368 0.332 17768 782 1 2 . 1 1 80 80 ALA H H 77 8.290 8.290 8.138 0.152 17768 783 1 2 . 1 1 81 81 GLU N N 78 118.800 118.800 119.702 -0.902 17768 784 1 2 . 1 1 81 81 GLU HA H 78 4.040 4.040 4.094 -0.054 17768 785 1 2 . 1 1 81 81 GLU CA C 78 59.700 59.700 59.017 0.683 17768 786 1 2 . 1 1 81 81 GLU CB C 78 30.500 30.500 29.619 0.881 17768 787 1 2 . 1 1 81 81 GLU H H 78 7.930 7.930 8.220 -0.290 17768 788 1 2 . 1 1 82 82 ALA N N 79 119.700 119.700 122.118 -2.418 17768 789 1 2 . 1 1 82 82 ALA HA H 79 3.880 3.880 4.015 -0.135 17768 790 1 2 . 1 1 82 82 ALA CA C 79 55.500 55.500 55.526 -0.026 17768 791 1 2 . 1 1 82 82 ALA CB C 79 18.400 18.400 18.305 0.095 17768 792 1 2 . 1 1 82 82 ALA H H 79 7.470 7.470 7.596 -0.126 17768 793 1 2 . 1 1 83 83 GLN N N 80 120.700 120.700 119.162 1.538 17768 794 1 2 . 1 1 83 83 GLN HA H 80 3.830 3.830 4.020 -0.190 17768 795 1 2 . 1 1 83 83 GLN CA C 80 59.200 59.200 58.884 0.316 17768 796 1 2 . 1 1 83 83 GLN CB C 80 28.700 28.700 28.784 -0.084 17768 797 1 2 . 1 1 83 83 GLN H H 80 8.690 8.690 7.861 0.829 17768 798 1 2 . 1 1 84 84 ASP N N 81 123.100 123.100 120.823 2.277 17768 799 1 2 . 1 1 84 84 ASP HA H 81 4.370 4.370 4.416 -0.046 17768 800 1 2 . 1 1 84 84 ASP CA C 81 58.500 58.500 57.488 1.012 17768 801 1 2 . 1 1 84 84 ASP CB C 81 40.300 40.300 40.471 -0.171 17768 802 1 2 . 1 1 84 84 ASP H H 81 8.480 8.480 8.292 0.188 17768 803 1 2 . 1 1 85 85 ILE N N 82 119.300 119.300 116.449 2.851 17768 804 1 2 . 1 1 85 85 ILE HA H 82 3.540 3.540 3.729 -0.189 17768 805 1 2 . 1 1 85 85 ILE CA C 82 66.700 66.700 65.010 1.690 17768 806 1 2 . 1 1 85 85 ILE CB C 82 38.500 38.500 37.462 1.038 17768 807 1 2 . 1 1 85 85 ILE H H 82 8.340 8.340 7.845 0.495 17768 808 1 2 . 1 1 86 86 SER N N 83 114.800 114.800 117.727 -2.927 17768 809 1 2 . 1 1 86 86 SER HA H 83 4.560 4.560 4.084 0.476 17768 810 1 2 . 1 1 86 86 SER CA C 83 63.500 63.500 61.652 1.848 17768 811 1 2 . 1 1 86 86 SER H H 83 7.880 7.880 7.994 -0.114 17768 812 1 2 . 1 1 87 87 SER N N 84 117.400 117.400 118.756 -1.356 17768 813 1 2 . 1 1 87 87 SER HA H 84 4.400 4.400 4.287 0.113 17768 814 1 2 . 1 1 87 87 SER CA C 84 58.100 58.100 61.244 -3.144 17768 815 1 2 . 1 1 87 87 SER H H 84 8.320 8.320 8.460 -0.140 17768 816 1 2 . 1 1 88 88 ARG N N 85 121.100 121.100 121.672 -0.572 17768 817 1 2 . 1 1 88 88 ARG HA H 85 4.090 4.090 4.371 -0.281 17768 818 1 2 . 1 1 88 88 ARG CA C 85 58.700 58.700 57.906 0.794 17768 819 1 2 . 1 1 88 88 ARG H H 85 7.780 7.780 8.694 -0.914 17768 820 1 2 . 1 1 89 89 VAL N N 86 121.200 121.200 120.949 0.251 17768 821 1 2 . 1 1 89 89 VAL HA H 86 3.360 3.360 3.659 -0.299 17768 822 1 2 . 1 1 89 89 VAL CA C 86 67.500 67.500 66.004 1.496 17768 823 1 2 . 1 1 89 89 VAL CB C 86 31.000 31.000 31.153 -0.153 17768 824 1 2 . 1 1 89 89 VAL H H 86 8.190 8.190 8.163 0.027 17768 825 1 2 . 1 1 90 90 LEU N N 87 117.500 117.500 119.778 -2.278 17768 826 1 2 . 1 1 90 90 LEU HA H 87 3.690 3.690 3.938 -0.248 17768 827 1 2 . 1 1 90 90 LEU CA C 87 58.300 58.300 58.226 0.074 17768 828 1 2 . 1 1 90 90 LEU CB C 87 41.300 41.300 40.962 0.338 17768 829 1 2 . 1 1 90 90 LEU H H 87 7.330 7.330 8.054 -0.724 17768 830 1 2 . 1 1 91 91 GLU N N 88 118.500 118.500 119.540 -1.040 17768 831 1 2 . 1 1 91 91 GLU HA H 88 3.620 3.620 3.882 -0.262 17768 832 1 2 . 1 1 91 91 GLU CA C 88 59.100 59.100 58.909 0.191 17768 833 1 2 . 1 1 91 91 GLU CB C 88 30.600 30.600 29.027 1.573 17768 834 1 2 . 1 1 91 91 GLU H H 88 7.810 7.810 7.827 -0.017 17768 835 1 2 . 1 1 92 92 ALA N N 89 121.800 121.800 120.920 0.880 17768 836 1 2 . 1 1 92 92 ALA HA H 89 3.060 3.060 4.042 -0.982 17768 837 1 2 . 1 1 92 92 ALA CA C 89 54.400 54.400 54.925 -0.525 17768 838 1 2 . 1 1 92 92 ALA CB C 89 20.200 20.200 18.711 1.489 17768 839 1 2 . 1 1 92 92 ALA H H 89 7.820 7.820 7.483 0.337 17768 840 1 2 . 1 1 93 93 LEU N N 90 113.600 113.600 116.484 -2.884 17768 841 1 2 . 1 1 93 93 LEU HA H 90 4.020 4.020 4.115 -0.095 17768 842 1 2 . 1 1 93 93 LEU CA C 90 57.200 57.200 57.569 -0.369 17768 843 1 2 . 1 1 93 93 LEU CB C 90 43.700 43.700 42.211 1.490 17768 844 1 2 . 1 1 93 93 LEU H H 90 7.570 7.570 8.058 -0.488 17768 845 1 2 . 1 1 94 94 THR N N 91 102.400 102.400 107.887 -5.487 17768 846 1 2 . 1 1 94 94 THR HA H 91 4.510 4.510 4.426 0.084 17768 847 1 2 . 1 1 94 94 THR CA C 91 61.500 61.500 62.492 -0.992 17768 848 1 2 . 1 1 94 94 THR CB C 91 71.300 71.300 68.856 2.444 17768 849 1 2 . 1 1 94 94 THR H H 91 7.280 7.280 7.527 -0.247 17768 850 1 2 . 1 1 95 95 TYR N N 92 123.600 123.600 123.841 -0.241 17768 851 1 2 . 1 1 95 95 TYR HA H 92 4.330 4.330 4.309 0.021 17768 852 1 2 . 1 1 95 95 TYR CA C 92 59.700 59.700 59.985 -0.285 17768 853 1 2 . 1 1 95 95 TYR CB C 92 37.600 37.600 39.534 -1.934 17768 854 1 2 . 1 1 95 95 TYR H H 92 7.900 7.900 7.874 0.026 17768 855 1 2 . 1 1 96 96 LYS N N 93 117.500 117.500 118.679 -1.179 17768 856 1 2 . 1 1 96 96 LYS HA H 93 4.550 4.550 4.420 0.130 17768 857 1 2 . 1 1 96 96 LYS CA C 93 53.700 53.700 52.628 1.072 17768 858 1 2 . 1 1 96 96 LYS CB C 93 33.500 33.500 32.883 0.617 17768 859 1 2 . 1 1 96 96 LYS H H 93 7.000 7.000 7.385 -0.385 17768 860 1 2 . 1 1 97 97 PRO HA H 94 4.370 4.370 4.492 -0.122 17768 861 1 2 . 1 1 97 97 PRO CA C 94 63.600 63.600 62.535 1.065 17768 862 1 2 . 1 1 97 97 PRO CB C 94 32.700 32.700 32.280 0.420 17768 863 1 2 . 1 1 98 98 LEU N N 95 125.400 125.400 125.924 -0.524 17768 864 1 2 . 1 1 98 98 LEU HA H 95 4.620 4.620 4.405 0.215 17768 865 1 2 . 1 1 98 98 LEU CA C 95 53.800 53.800 54.384 -0.584 17768 866 1 2 . 1 1 98 98 LEU CB C 95 43.600 43.600 40.228 3.372 17768 867 1 2 . 1 1 98 98 LEU H H 95 8.380 8.380 8.632 -0.252 17768 868 1 2 . 1 1 99 99 MET N N 96 123.100 123.100 123.187 -0.087 17768 869 1 2 . 1 1 99 99 MET HA H 96 5.480 5.480 5.202 0.278 17768 870 1 2 . 1 1 99 99 MET CA C 96 55.200 55.200 54.663 0.536 17768 871 1 2 . 1 1 99 99 MET CB C 96 37.200 37.200 36.786 0.414 17768 872 1 2 . 1 1 99 99 MET H H 96 8.480 8.480 8.328 0.152 17768 873 1 2 . 1 1 100 100 PHE N N 97 122.900 122.900 125.322 -2.422 17768 874 1 2 . 1 1 100 100 PHE HA H 97 4.390 4.390 4.893 -0.503 17768 875 1 2 . 1 1 100 100 PHE CA C 97 60.300 60.300 57.677 2.623 17768 876 1 2 . 1 1 100 100 PHE CB C 97 43.100 43.100 41.616 1.484 17768 877 1 2 . 1 1 100 100 PHE H H 97 8.640 8.640 9.180 -0.540 17768 878 1 2 . 1 1 101 101 GLU N N 98 125.300 125.300 125.547 -0.247 17768 879 1 2 . 1 1 101 101 GLU HA H 98 3.430 3.430 3.477 -0.047 17768 880 1 2 . 1 1 101 101 GLU CA C 98 58.200 58.200 56.539 1.661 17768 881 1 2 . 1 1 101 101 GLU CB C 98 28.400 28.400 26.916 1.484 17768 882 1 2 . 1 1 101 101 GLU H H 98 8.640 8.640 8.889 -0.249 17768 883 1 2 . 1 1 102 102 GLY N N 99 107.100 107.100 101.119 5.981 17768 884 1 2 . 1 1 102 102 GLY CA C 99 45.700 45.700 44.967 0.733 17768 885 1 2 . 1 1 102 102 GLY H H 99 8.250 8.250 7.994 0.256 17768 886 1 2 . 1 1 103 103 PHE N N 100 120.200 120.200 122.850 -2.650 17768 887 1 2 . 1 1 103 103 PHE HA H 100 4.730 4.730 4.739 -0.009 17768 888 1 2 . 1 1 103 103 PHE CA C 100 57.900 57.900 54.674 3.226 17768 889 1 2 . 1 1 103 103 PHE CB C 100 43.000 43.000 39.325 3.675 17768 890 1 2 . 1 1 103 103 PHE H H 100 8.310 8.310 7.687 0.623 17768 891 1 2 . 1 1 104 104 THR N N 101 116.100 116.100 115.179 0.921 17768 892 1 2 . 1 1 104 104 THR HA H 101 4.970 4.970 4.820 0.150 17768 893 1 2 . 1 1 104 104 THR CA C 101 61.900 61.900 60.674 1.226 17768 894 1 2 . 1 1 104 104 THR CB C 101 71.400 71.400 70.095 1.305 17768 895 1 2 . 1 1 104 104 THR H H 101 8.250 8.250 8.480 -0.230 17768 896 1 2 . 1 1 105 105 PHE N N 102 123.200 123.200 121.196 2.004 17768 897 1 2 . 1 1 105 105 PHE HA H 102 5.610 5.610 4.991 0.619 17768 898 1 2 . 1 1 105 105 PHE CA C 102 55.600 55.600 56.436 -0.836 17768 899 1 2 . 1 1 105 105 PHE CB C 102 42.600 42.600 42.133 0.467 17768 900 1 2 . 1 1 105 105 PHE H H 102 8.840 8.840 7.910 0.930 17768 901 1 2 . 1 1 106 106 VAL N N 103 120.000 120.000 123.280 -3.280 17768 902 1 2 . 1 1 106 106 VAL HA H 103 4.500 4.500 4.462 0.038 17768 903 1 2 . 1 1 106 106 VAL CA C 103 61.200 61.200 61.028 0.172 17768 904 1 2 . 1 1 106 106 VAL CB C 103 35.200 35.200 33.094 2.106 17768 905 1 2 . 1 1 106 106 VAL H H 103 8.460 8.460 9.314 -0.854 17768 906 1 2 . 1 1 107 107 ALA N N 104 130.400 130.400 131.244 -0.844 17768 907 1 2 . 1 1 107 107 ALA HA H 104 3.840 3.840 4.571 -0.731 17768 908 1 2 . 1 1 107 107 ALA CA C 104 52.400 52.400 51.359 1.041 17768 909 1 2 . 1 1 107 107 ALA CB C 104 17.800 17.800 19.867 -2.067 17768 910 1 2 . 1 1 107 107 ALA H H 104 9.210 9.210 8.800 0.410 17768 911 1 2 . 1 1 108 108 LYS N N 105 127.100 127.100 124.604 2.496 17768 912 1 2 . 1 1 108 108 LYS HA H 105 4.230 4.230 4.497 -0.267 17768 913 1 2 . 1 1 108 108 LYS CA C 105 56.200 56.200 55.387 0.813 17768 914 1 2 . 1 1 108 108 LYS H H 105 8.670 8.670 8.572 0.098 17768 915 1 2 . 1 1 115 115 VAL HA H 112 4.500 4.500 4.233 0.267 17768 916 1 2 . 1 1 115 115 VAL CA C 112 62.200 62.200 61.961 0.239 17768 917 1 2 . 1 1 115 115 VAL CB C 112 33.500 33.500 32.305 1.195 17768 918 1 2 . 1 1 116 116 ILE N N 113 125.200 125.200 128.168 -2.968 17768 919 1 2 . 1 1 116 116 ILE HA H 113 4.520 4.520 4.470 0.050 17768 920 1 2 . 1 1 116 116 ILE CA C 113 59.900 59.900 60.671 -0.771 17768 921 1 2 . 1 1 116 116 ILE CB C 113 41.700 41.700 40.751 0.949 17768 922 1 2 . 1 1 116 116 ILE H H 113 8.760 8.760 8.512 0.248 17768 923 1 2 . 1 1 117 117 THR N N 114 119.000 119.000 119.720 -0.720 17768 924 1 2 . 1 1 117 117 THR HA H 114 4.560 4.560 4.492 0.068 17768 925 1 2 . 1 1 117 117 THR CA C 114 62.300 62.300 61.309 0.990 17768 926 1 2 . 1 1 117 117 THR CB C 114 69.400 69.400 69.572 -0.172 17768 927 1 2 . 1 1 117 117 THR H H 114 8.380 8.380 8.461 -0.081 17768 928 1 2 . 1 1 118 118 ASP N N 115 126.200 126.200 126.291 -0.091 17768 929 1 2 . 1 1 118 118 ASP HA H 115 4.650 4.650 4.852 -0.202 17768 930 1 2 . 1 1 118 118 ASP CA C 115 54.500 54.500 53.670 0.830 17768 931 1 2 . 1 1 118 118 ASP CB C 115 43.300 43.300 42.962 0.339 17768 932 1 2 . 1 1 118 118 ASP H H 115 8.920 8.920 8.715 0.205 17768 933 1 2 . 1 1 119 119 THR HA H 116 3.990 3.990 4.190 -0.200 17768 934 1 2 . 1 1 119 119 THR CA C 116 64.800 64.800 64.552 0.248 17768 935 1 2 . 1 1 119 119 THR CB C 116 69.200 69.200 69.089 0.111 17768 936 1 2 . 1 1 120 120 ASP N N 117 120.500 120.500 120.442 0.058 17768 937 1 2 . 1 1 120 120 ASP CA C 117 54.800 54.800 53.670 1.130 17768 938 1 2 . 1 1 120 120 ASP CB C 117 39.700 39.700 40.899 -1.199 17768 939 1 2 . 1 1 120 120 ASP H H 117 8.360 8.360 7.955 0.405 17768 940 1 2 . 1 1 121 121 GLY N N 118 108.600 108.600 108.334 0.266 17768 941 1 2 . 1 1 121 121 GLY CA C 118 45.800 45.800 45.239 0.561 17768 942 1 2 . 1 1 121 121 GLY H H 118 8.310 8.310 7.753 0.557 17768 943 1 2 . 1 1 122 122 VAL N N 119 118.600 118.600 119.297 -0.697 17768 944 1 2 . 1 1 122 122 VAL HA H 119 4.200 4.200 4.240 -0.040 17768 945 1 2 . 1 1 122 122 VAL CA C 119 63.200 63.200 60.753 2.447 17768 946 1 2 . 1 1 122 122 VAL CB C 119 36.000 36.000 33.093 2.907 17768 947 1 2 . 1 1 122 122 VAL H H 119 8.500 8.500 7.599 0.901 17768 948 1 2 . 1 1 123 123 THR N N 120 123.300 123.300 117.372 5.928 17768 949 1 2 . 1 1 123 123 THR HA H 120 4.030 4.030 4.444 -0.414 17768 950 1 2 . 1 1 123 123 THR CA C 120 64.800 64.800 61.533 3.267 17768 951 1 2 . 1 1 123 123 THR CB C 120 68.400 68.400 70.405 -2.005 17768 952 1 2 . 1 1 123 123 THR H H 120 9.700 9.700 7.931 1.769 17768 953 1 2 . 1 1 124 124 LYS N N 121 125.500 125.500 123.060 2.440 17768 954 1 2 . 1 1 124 124 LYS HA H 121 4.550 4.550 4.367 0.183 17768 955 1 2 . 1 1 124 124 LYS CA C 121 54.300 54.300 55.248 -0.948 17768 956 1 2 . 1 1 124 124 LYS H H 121 8.650 8.650 8.523 0.127 17768 957 1 2 . 1 1 125 125 HIS N N 122 121.400 121.400 121.089 0.311 17768 958 1 2 . 1 1 125 125 HIS HA H 122 5.080 5.080 4.872 0.208 17768 959 1 2 . 1 1 125 125 HIS CA C 122 51.600 51.600 55.464 -3.864 17768 960 1 2 . 1 1 125 125 HIS CB C 122 31.600 31.600 30.490 1.110 17768 961 1 2 . 1 1 125 125 HIS H H 122 8.580 8.580 8.166 0.414 17768 962 1 2 . 1 1 126 126 GLY N N 123 114.000 114.000 109.567 4.433 17768 963 1 2 . 1 1 126 126 GLY CA C 123 44.200 44.200 44.671 -0.471 17768 964 1 2 . 1 1 126 126 GLY H H 123 10.010 10.010 8.539 1.471 17768 965 1 2 . 1 1 127 127 ILE N N 124 124.000 124.000 120.724 3.276 17768 966 1 2 . 1 1 127 127 ILE HA H 124 4.480 4.480 5.052 -0.572 17768 967 1 2 . 1 1 127 127 ILE CA C 124 60.700 60.700 58.751 1.949 17768 968 1 2 . 1 1 127 127 ILE CB C 124 41.100 41.100 40.952 0.148 17768 969 1 2 . 1 1 127 127 ILE H H 124 8.740 8.740 8.329 0.411 17768 970 1 2 . 1 1 128 128 ILE N N 125 126.200 126.200 129.450 -3.250 17768 971 1 2 . 1 1 128 128 ILE HA H 125 4.780 4.780 4.590 0.190 17768 972 1 2 . 1 1 128 128 ILE CA C 125 60.100 60.100 60.078 0.022 17768 973 1 2 . 1 1 128 128 ILE CB C 125 41.800 41.800 42.003 -0.203 17768 974 1 2 . 1 1 128 128 ILE H H 125 8.640 8.640 8.951 -0.311 17768 975 1 2 . 1 1 129 129 LYS N N 126 126.300 126.300 128.730 -2.430 17768 976 1 2 . 1 1 129 129 LYS HA H 126 5.410 5.410 4.763 0.647 17768 977 1 2 . 1 1 129 129 LYS CA C 126 55.600 55.600 54.815 0.785 17768 978 1 2 . 1 1 129 129 LYS CB C 126 36.100 36.100 34.675 1.425 17768 979 1 2 . 1 1 129 129 LYS H H 126 8.990 8.990 8.160 0.830 17768 980 1 2 . 1 1 130 130 VAL N N 127 126.300 126.300 122.226 4.074 17768 981 1 2 . 1 1 130 130 VAL HA H 127 4.560 4.560 4.385 0.175 17768 982 1 2 . 1 1 130 130 VAL CA C 127 61.100 61.100 59.385 1.715 17768 983 1 2 . 1 1 130 130 VAL CB C 127 36.000 36.000 35.389 0.611 17768 984 1 2 . 1 1 130 130 VAL H H 127 8.880 8.880 8.751 0.129 17768 985 1 2 . 1 1 131 131 ARG N N 128 126.600 126.600 126.610 -0.010 17768 986 1 2 . 1 1 131 131 ARG HA H 128 4.960 4.960 5.175 -0.215 17768 987 1 2 . 1 1 131 131 ARG CA C 128 55.600 55.600 54.060 1.540 17768 988 1 2 . 1 1 131 131 ARG CB C 128 32.600 32.600 34.069 -1.469 17768 989 1 2 . 1 1 131 131 ARG H H 128 8.720 8.720 7.781 0.939 17768 990 1 2 . 1 1 132 132 PHE N N 129 125.700 125.700 122.913 2.787 17768 991 1 2 . 1 1 132 132 PHE HA H 129 5.610 5.610 5.711 -0.101 17768 992 1 2 . 1 1 132 132 PHE CA C 129 56.600 56.600 55.759 0.841 17768 993 1 2 . 1 1 132 132 PHE CB C 129 42.400 42.400 43.019 -0.619 17768 994 1 2 . 1 1 132 132 PHE H H 129 9.720 9.720 9.352 0.368 17768 995 1 2 . 1 1 133 133 THR N N 130 114.700 114.700 114.858 -0.158 17768 996 1 2 . 1 1 133 133 THR HA H 130 5.070 5.070 5.059 0.011 17768 997 1 2 . 1 1 133 133 THR CA C 130 61.800 61.800 60.268 1.532 17768 998 1 2 . 1 1 133 133 THR CB C 130 71.100 71.100 70.718 0.382 17768 999 1 2 . 1 1 133 133 THR H H 130 9.100 9.100 9.264 -0.164 17768 1000 1 2 . 1 1 134 134 ILE N N 131 123.000 123.000 120.383 2.617 17768 1001 1 2 . 1 1 134 134 ILE CA C 131 61.400 61.400 61.138 0.262 17768 1002 1 2 . 1 1 134 134 ILE H H 131 8.400 8.400 7.932 0.468 17768 1003 1 3 . 1 1 6 6 TRP HA H 3 4.240 4.240 4.893 -0.653 17768 1004 1 3 . 1 1 6 6 TRP CB C 3 29.900 29.900 29.681 0.219 17768 1005 1 3 . 1 1 8 8 LEU CA C 5 57.800 57.800 57.537 0.263 17768 1006 1 3 . 1 1 8 8 LEU CB C 5 39.700 39.700 42.168 -2.468 17768 1007 1 3 . 1 1 9 9 ALA N N 6 122.500 122.500 120.732 1.768 17768 1008 1 3 . 1 1 9 9 ALA HA H 6 2.980 2.980 3.931 -0.951 17768 1009 1 3 . 1 1 9 9 ALA CA C 6 54.700 54.700 54.933 -0.233 17768 1010 1 3 . 1 1 9 9 ALA CB C 6 18.800 18.800 17.346 1.454 17768 1011 1 3 . 1 1 9 9 ALA H H 6 8.150 8.150 8.468 -0.318 17768 1012 1 3 . 1 1 10 10 SER N N 7 112.300 112.300 113.370 -1.070 17768 1013 1 3 . 1 1 10 10 SER HA H 7 3.660 3.660 4.064 -0.404 17768 1014 1 3 . 1 1 10 10 SER CA C 7 62.300 62.300 61.593 0.707 17768 1015 1 3 . 1 1 10 10 SER H H 7 7.910 7.910 8.166 -0.256 17768 1016 1 3 . 1 1 11 11 ARG N N 8 122.300 122.300 120.013 2.287 17768 1017 1 3 . 1 1 11 11 ARG HA H 8 3.950 3.950 4.097 -0.147 17768 1018 1 3 . 1 1 11 11 ARG CA C 8 58.600 58.600 57.536 1.064 17768 1019 1 3 . 1 1 11 11 ARG CB C 8 29.800 29.800 30.171 -0.371 17768 1020 1 3 . 1 1 11 11 ARG H H 8 7.390 7.390 7.376 0.014 17768 1021 1 3 . 1 1 12 12 ALA N N 9 121.500 121.500 123.002 -1.502 17768 1022 1 3 . 1 1 12 12 ALA HA H 9 3.870 3.870 3.755 0.115 17768 1023 1 3 . 1 1 12 12 ALA CA C 9 55.000 55.000 54.288 0.712 17768 1024 1 3 . 1 1 12 12 ALA CB C 9 19.200 19.200 16.811 2.389 17768 1025 1 3 . 1 1 12 12 ALA H H 9 7.720 7.720 7.917 -0.197 17768 1026 1 3 . 1 1 13 13 LEU N N 10 119.000 119.000 119.992 -0.992 17768 1027 1 3 . 1 1 13 13 LEU HA H 10 2.910 2.910 3.822 -0.912 17768 1028 1 3 . 1 1 13 13 LEU CA C 10 57.600 57.600 57.679 -0.079 17768 1029 1 3 . 1 1 13 13 LEU CB C 10 40.000 40.000 40.503 -0.503 17768 1030 1 3 . 1 1 13 13 LEU H H 10 7.940 7.940 7.402 0.538 17768 1031 1 3 . 1 1 14 14 GLN N N 11 119.300 119.300 118.728 0.572 17768 1032 1 3 . 1 1 14 14 GLN HA H 11 3.350 3.350 3.847 -0.497 17768 1033 1 3 . 1 1 14 14 GLN CA C 11 60.700 60.700 58.894 1.806 17768 1034 1 3 . 1 1 14 14 GLN CB C 11 28.000 28.000 28.205 -0.205 17768 1035 1 3 . 1 1 14 14 GLN H H 11 7.390 7.390 8.203 -0.813 17768 1036 1 3 . 1 1 15 15 LYS N N 12 116.200 116.200 119.941 -3.741 17768 1037 1 3 . 1 1 15 15 LYS HA H 12 3.620 3.620 4.082 -0.462 17768 1038 1 3 . 1 1 15 15 LYS CA C 12 58.300 58.300 59.100 -0.800 17768 1039 1 3 . 1 1 15 15 LYS CB C 12 31.800 31.800 32.169 -0.369 17768 1040 1 3 . 1 1 15 15 LYS H H 12 7.470 7.470 7.429 0.041 17768 1041 1 3 . 1 1 16 16 ALA N N 13 121.700 121.700 121.264 0.436 17768 1042 1 3 . 1 1 16 16 ALA HA H 13 4.170 4.170 4.295 -0.125 17768 1043 1 3 . 1 1 16 16 ALA CA C 13 55.400 55.400 55.006 0.394 17768 1044 1 3 . 1 1 16 16 ALA CB C 13 19.600 19.600 18.462 1.137 17768 1045 1 3 . 1 1 16 16 ALA H H 13 8.560 8.560 7.873 0.687 17768 1046 1 3 . 1 1 17 17 THR N N 14 108.700 108.700 116.517 -7.817 17768 1047 1 3 . 1 1 17 17 THR HA H 14 3.650 3.650 4.090 -0.440 17768 1048 1 3 . 1 1 17 17 THR CA C 14 66.500 66.500 67.399 -0.899 17768 1049 1 3 . 1 1 17 17 THR CB C 14 69.300 69.300 68.559 0.741 17768 1050 1 3 . 1 1 17 17 THR H H 14 8.210 8.210 8.054 0.156 17768 1051 1 3 . 1 1 18 18 VAL N N 15 122.600 122.600 121.301 1.299 17768 1052 1 3 . 1 1 18 18 VAL HA H 15 3.400 3.400 3.818 -0.418 17768 1053 1 3 . 1 1 18 18 VAL CA C 15 68.400 68.400 66.668 1.732 17768 1054 1 3 . 1 1 18 18 VAL CB C 15 31.500 31.500 31.346 0.154 17768 1055 1 3 . 1 1 18 18 VAL H H 15 7.570 7.570 8.478 -0.908 17768 1056 1 3 . 1 1 19 19 GLU N N 16 117.400 117.400 120.268 -2.868 17768 1057 1 3 . 1 1 19 19 GLU HA H 16 4.170 4.170 4.076 0.094 17768 1058 1 3 . 1 1 19 19 GLU CA C 16 59.700 59.700 59.689 0.011 17768 1059 1 3 . 1 1 19 19 GLU CB C 16 29.200 29.200 29.444 -0.244 17768 1060 1 3 . 1 1 19 19 GLU H H 16 7.560 7.560 8.060 -0.500 17768 1061 1 3 . 1 1 20 20 ASN N N 17 120.900 120.900 119.042 1.858 17768 1062 1 3 . 1 1 20 20 ASN HA H 17 4.230 4.230 4.759 -0.529 17768 1063 1 3 . 1 1 20 20 ASN CA C 17 57.200 57.200 56.685 0.515 17768 1064 1 3 . 1 1 20 20 ASN CB C 17 37.900 37.900 38.646 -0.746 17768 1065 1 3 . 1 1 20 20 ASN H H 17 8.150 8.150 7.931 0.219 17768 1066 1 3 . 1 1 21 21 LEU N N 18 119.500 119.500 117.859 1.641 17768 1067 1 3 . 1 1 21 21 LEU HA H 18 3.920 3.920 4.136 -0.216 17768 1068 1 3 . 1 1 21 21 LEU CA C 18 60.100 60.100 57.681 2.419 17768 1069 1 3 . 1 1 21 21 LEU CB C 18 42.600 42.600 41.869 0.731 17768 1070 1 3 . 1 1 21 21 LEU H H 18 8.500 8.500 8.248 0.252 17768 1071 1 3 . 1 1 22 22 GLU N N 19 112.100 112.100 114.570 -2.470 17768 1072 1 3 . 1 1 22 22 GLU HA H 19 4.600 4.600 4.229 0.371 17768 1073 1 3 . 1 1 22 22 GLU CA C 19 58.700 58.700 57.663 1.037 17768 1074 1 3 . 1 1 22 22 GLU CB C 19 30.200 30.200 30.201 -0.001 17768 1075 1 3 . 1 1 22 22 GLU H H 19 8.450 8.450 8.109 0.341 17768 1076 1 3 . 1 1 23 23 SER N N 20 110.300 110.300 114.815 -4.515 17768 1077 1 3 . 1 1 23 23 SER HA H 20 4.490 4.490 4.487 0.003 17768 1078 1 3 . 1 1 23 23 SER CA C 20 58.600 58.600 59.797 -1.197 17768 1079 1 3 . 1 1 23 23 SER H H 20 7.570 7.570 7.998 -0.428 17768 1080 1 3 . 1 1 24 24 TYR N N 21 125.300 125.300 124.883 0.417 17768 1081 1 3 . 1 1 24 24 TYR HA H 21 4.580 4.580 3.880 0.700 17768 1082 1 3 . 1 1 24 24 TYR CA C 21 57.700 57.700 56.227 1.474 17768 1083 1 3 . 1 1 24 24 TYR CB C 21 37.400 37.400 37.441 -0.041 17768 1084 1 3 . 1 1 24 24 TYR H H 21 7.560 7.560 8.443 -0.883 17768 1085 1 3 . 1 1 25 25 GLN N N 22 130.000 130.000 127.185 2.815 17768 1086 1 3 . 1 1 25 25 GLN HA H 22 3.850 3.850 3.787 0.063 17768 1087 1 3 . 1 1 25 25 GLN CA C 22 60.800 60.800 59.734 1.066 17768 1088 1 3 . 1 1 25 25 GLN CB C 22 26.300 26.300 25.869 0.431 17768 1089 1 3 . 1 1 25 25 GLN H H 22 8.710 8.710 7.928 0.782 17768 1090 1 3 . 1 1 26 26 PRO HA H 23 4.010 4.010 4.142 -0.132 17768 1091 1 3 . 1 1 27 27 LEU N N 24 112.400 112.400 116.832 -4.432 17768 1092 1 3 . 1 1 27 27 LEU HA H 24 4.210 4.210 4.163 0.047 17768 1093 1 3 . 1 1 27 27 LEU CA C 24 57.300 57.300 56.925 0.375 17768 1094 1 3 . 1 1 27 27 LEU CB C 24 43.100 43.100 42.012 1.088 17768 1095 1 3 . 1 1 27 27 LEU H H 24 6.720 6.720 8.025 -1.305 17768 1096 1 3 . 1 1 28 28 MET N N 25 116.900 116.900 115.844 1.056 17768 1097 1 3 . 1 1 28 28 MET HA H 25 4.510 4.510 4.170 0.340 17768 1098 1 3 . 1 1 28 28 MET CA C 25 55.900 55.900 58.544 -2.644 17768 1099 1 3 . 1 1 28 28 MET CB C 25 29.100 29.100 32.753 -3.653 17768 1100 1 3 . 1 1 28 28 MET H H 25 7.620 7.620 7.399 0.221 17768 1101 1 3 . 1 1 29 29 GLU N N 26 116.100 116.100 114.263 1.837 17768 1102 1 3 . 1 1 29 29 GLU HA H 26 4.140 4.140 4.346 -0.206 17768 1103 1 3 . 1 1 29 29 GLU CA C 26 58.400 58.400 56.790 1.610 17768 1104 1 3 . 1 1 29 29 GLU CB C 26 30.300 30.300 29.760 0.540 17768 1105 1 3 . 1 1 29 29 GLU H H 26 8.060 8.060 8.072 -0.012 17768 1106 1 3 . 1 1 30 30 MET N N 27 115.100 115.100 118.166 -3.066 17768 1107 1 3 . 1 1 30 30 MET HA H 27 4.450 4.450 4.548 -0.098 17768 1108 1 3 . 1 1 30 30 MET CA C 27 57.000 57.000 55.617 1.383 17768 1109 1 3 . 1 1 30 30 MET CB C 27 36.500 36.500 35.241 1.259 17768 1110 1 3 . 1 1 30 30 MET H H 27 7.920 7.920 7.528 0.392 17768 1111 1 3 . 1 1 31 31 VAL N N 28 107.100 107.100 118.126 -11.026 17768 1112 1 3 . 1 1 31 31 VAL HA H 28 4.710 4.710 4.398 0.312 17768 1113 1 3 . 1 1 31 31 VAL CA C 28 58.600 58.600 60.595 -1.995 17768 1114 1 3 . 1 1 31 31 VAL CB C 28 36.500 36.500 34.031 2.469 17768 1115 1 3 . 1 1 31 31 VAL H H 28 7.180 7.180 8.078 -0.898 17768 1116 1 3 . 1 1 32 32 ASN N N 29 115.300 115.300 123.835 -8.535 17768 1117 1 3 . 1 1 32 32 ASN HA H 29 4.700 4.700 4.761 -0.061 17768 1118 1 3 . 1 1 32 32 ASN CA C 29 55.800 55.800 53.858 1.942 17768 1119 1 3 . 1 1 32 32 ASN CB C 29 40.400 40.400 39.739 0.661 17768 1120 1 3 . 1 1 32 32 ASN H H 29 8.670 8.670 9.061 -0.391 17768 1121 1 3 . 1 1 33 33 GLN N N 30 108.900 108.900 119.508 -10.608 17768 1122 1 3 . 1 1 33 33 GLN HA H 30 4.620 4.620 4.538 0.082 17768 1123 1 3 . 1 1 33 33 GLN CA C 30 55.600 55.600 55.241 0.359 17768 1124 1 3 . 1 1 33 33 GLN CB C 30 30.400 30.400 29.908 0.492 17768 1125 1 3 . 1 1 33 33 GLN H H 30 7.190 7.190 8.126 -0.936 17768 1126 1 3 . 1 1 34 34 VAL N N 31 122.000 122.000 120.904 1.096 17768 1127 1 3 . 1 1 34 34 VAL HA H 31 4.910 4.910 5.172 -0.262 17768 1128 1 3 . 1 1 34 34 VAL CA C 31 62.600 62.600 61.545 1.054 17768 1129 1 3 . 1 1 34 34 VAL CB C 31 33.800 33.800 31.593 2.207 17768 1130 1 3 . 1 1 34 34 VAL H H 31 8.860 8.860 7.900 0.960 17768 1131 1 3 . 1 1 35 35 THR N N 32 119.200 119.200 123.903 -4.703 17768 1132 1 3 . 1 1 35 35 THR HA H 32 4.900 4.900 4.644 0.256 17768 1133 1 3 . 1 1 35 35 THR CA C 32 59.100 59.100 60.613 -1.513 17768 1134 1 3 . 1 1 35 35 THR CB C 32 70.100 70.100 70.886 -0.786 17768 1135 1 3 . 1 1 35 35 THR H H 32 8.910 8.910 8.743 0.167 17768 1136 1 3 . 1 1 36 36 GLU H H 33 8.200 8.200 8.682 -0.482 17768 1137 1 3 . 1 1 38 38 PRO HA H 35 4.120 4.120 4.470 -0.350 17768 1138 1 3 . 1 1 39 39 GLY N N 36 111.100 111.100 108.004 3.096 17768 1139 1 3 . 1 1 39 39 GLY CA C 36 44.700 44.700 45.305 -0.605 17768 1140 1 3 . 1 1 39 39 GLY H H 36 8.570 8.570 8.601 -0.031 17768 1141 1 3 . 1 1 40 40 LYS HA H 37 3.820 3.820 4.075 -0.255 17768 1142 1 3 . 1 1 40 40 LYS CA C 37 58.800 58.800 58.460 0.340 17768 1143 1 3 . 1 1 40 40 LYS CB C 37 32.600 32.600 31.826 0.774 17768 1144 1 3 . 1 1 40 40 LYS H H 37 7.070 7.070 8.550 -1.480 17768 1145 1 3 . 1 1 41 41 ASP N N 38 116.100 116.100 118.353 -2.253 17768 1146 1 3 . 1 1 41 41 ASP HA H 38 4.570 4.570 4.677 -0.107 17768 1147 1 3 . 1 1 41 41 ASP CA C 38 53.500 53.500 53.116 0.384 17768 1148 1 3 . 1 1 41 41 ASP CB C 38 40.800 40.800 40.933 -0.133 17768 1149 1 3 . 1 1 41 41 ASP H H 38 8.250 8.250 8.239 0.011 17768 1150 1 3 . 1 1 42 42 ASP N N 39 123.300 123.300 120.766 2.534 17768 1151 1 3 . 1 1 42 42 ASP HA H 39 4.450 4.450 4.751 -0.301 17768 1152 1 3 . 1 1 42 42 ASP CA C 39 53.500 53.500 52.066 1.433 17768 1153 1 3 . 1 1 42 42 ASP CB C 39 39.300 39.300 41.500 -2.200 17768 1154 1 3 . 1 1 42 42 ASP H H 39 7.070 7.070 7.259 -0.189 17768 1155 1 3 . 1 1 43 43 PRO HA H 40 4.300 4.300 4.469 -0.169 17768 1156 1 3 . 1 1 43 43 PRO CA C 40 62.500 62.500 62.969 -0.469 17768 1157 1 3 . 1 1 43 43 PRO CB C 40 32.100 32.100 32.322 -0.222 17768 1158 1 3 . 1 1 44 44 TYR N N 41 122.700 122.700 121.719 0.981 17768 1159 1 3 . 1 1 44 44 TYR HA H 41 4.600 4.600 4.880 -0.280 17768 1160 1 3 . 1 1 44 44 TYR CA C 41 55.100 55.100 56.481 -1.381 17768 1161 1 3 . 1 1 44 44 TYR CB C 41 37.500 37.500 38.360 -0.860 17768 1162 1 3 . 1 1 44 44 TYR H H 41 8.200 8.200 8.690 -0.490 17768 1163 1 3 . 1 1 45 45 PRO HA H 42 5.600 5.600 5.240 0.360 17768 1164 1 3 . 1 1 45 45 PRO CA C 42 62.500 62.500 62.607 -0.107 17768 1165 1 3 . 1 1 45 45 PRO CB C 42 36.100 36.100 33.595 2.505 17768 1166 1 3 . 1 1 46 46 TYR N N 43 113.000 113.000 116.312 -3.312 17768 1167 1 3 . 1 1 46 46 TYR HA H 43 5.160 5.160 4.825 0.335 17768 1168 1 3 . 1 1 46 46 TYR CA C 43 57.700 57.700 57.409 0.291 17768 1169 1 3 . 1 1 46 46 TYR CB C 43 40.900 40.900 39.758 1.142 17768 1170 1 3 . 1 1 46 46 TYR H H 43 8.640 8.640 8.541 0.099 17768 1171 1 3 . 1 1 47 47 VAL N N 44 118.300 118.300 119.609 -1.309 17768 1172 1 3 . 1 1 47 47 VAL HA H 44 5.500 5.500 4.809 0.691 17768 1173 1 3 . 1 1 47 47 VAL CA C 44 60.800 60.800 60.647 0.153 17768 1174 1 3 . 1 1 47 47 VAL CB C 44 35.300 35.300 35.613 -0.313 17768 1175 1 3 . 1 1 47 47 VAL H H 44 8.210 8.210 8.231 -0.021 17768 1176 1 3 . 1 1 48 48 VAL N N 45 127.100 127.100 122.656 4.444 17768 1177 1 3 . 1 1 48 48 VAL HA H 45 5.510 5.510 5.406 0.104 17768 1178 1 3 . 1 1 48 48 VAL CA C 45 59.700 59.700 59.600 0.100 17768 1179 1 3 . 1 1 48 48 VAL CB C 45 35.300 35.300 34.681 0.619 17768 1180 1 3 . 1 1 48 48 VAL H H 45 9.960 9.960 8.877 1.083 17768 1181 1 3 . 1 1 49 49 ILE N N 46 126.500 126.500 125.982 0.518 17768 1182 1 3 . 1 1 49 49 ILE HA H 46 3.990 3.990 4.744 -0.754 17768 1183 1 3 . 1 1 49 49 ILE CA C 46 60.900 60.900 60.747 0.153 17768 1184 1 3 . 1 1 49 49 ILE CB C 46 38.200 38.200 38.368 -0.168 17768 1185 1 3 . 1 1 49 49 ILE H H 46 8.160 8.160 8.806 -0.646 17768 1186 1 3 . 1 1 50 50 GLY N N 47 116.200 116.200 114.232 1.968 17768 1187 1 3 . 1 1 50 50 GLY CA C 47 44.900 44.900 45.122 -0.222 17768 1188 1 3 . 1 1 50 50 GLY H H 47 8.100 8.100 8.853 -0.753 17768 1189 1 3 . 1 1 51 51 ASP N N 48 118.000 118.000 119.169 -1.169 17768 1190 1 3 . 1 1 51 51 ASP HA H 48 4.490 4.490 4.866 -0.376 17768 1191 1 3 . 1 1 51 51 ASP CA C 48 54.900 54.900 53.564 1.336 17768 1192 1 3 . 1 1 51 51 ASP CB C 48 42.500 42.500 44.253 -1.753 17768 1193 1 3 . 1 1 51 51 ASP H H 48 8.150 8.150 8.293 -0.143 17768 1194 1 3 . 1 1 52 52 GLN N N 49 118.000 118.000 120.577 -2.577 17768 1195 1 3 . 1 1 52 52 GLN HA H 49 4.910 4.910 4.757 0.153 17768 1196 1 3 . 1 1 52 52 GLN CA C 49 55.000 55.000 54.488 0.512 17768 1197 1 3 . 1 1 52 52 GLN CB C 49 31.100 31.100 32.164 -1.064 17768 1198 1 3 . 1 1 52 52 GLN H H 49 8.400 8.400 8.380 0.019 17768 1199 1 3 . 1 1 53 53 SER N N 50 115.900 115.900 114.914 0.986 17768 1200 1 3 . 1 1 53 53 SER CA C 50 58.200 58.200 57.652 0.548 17768 1201 1 3 . 1 1 53 53 SER CB C 50 64.700 64.700 64.438 0.262 17768 1202 1 3 . 1 1 53 53 SER H H 50 8.770 8.770 8.243 0.527 17768 1203 1 3 . 1 1 56 56 PRO HA H 53 4.300 4.300 4.686 -0.386 17768 1204 1 3 . 1 1 57 57 PHE N N 54 126.200 126.200 120.726 5.474 17768 1205 1 3 . 1 1 57 57 PHE HA H 54 4.860 4.860 4.683 0.177 17768 1206 1 3 . 1 1 57 57 PHE CA C 54 53.100 53.100 56.215 -3.115 17768 1207 1 3 . 1 1 57 57 PHE CB C 54 40.400 40.400 42.037 -1.637 17768 1208 1 3 . 1 1 57 57 PHE H H 54 8.620 8.620 8.096 0.524 17768 1209 1 3 . 1 1 59 59 THR HA H 56 4.910 4.910 4.248 0.662 17768 1210 1 3 . 1 1 60 60 LYS N N 57 123.900 123.900 120.099 3.801 17768 1211 1 3 . 1 1 60 60 LYS HA H 57 4.670 4.670 4.749 -0.079 17768 1212 1 3 . 1 1 60 60 LYS CA C 57 56.900 56.900 56.349 0.551 17768 1213 1 3 . 1 1 60 60 LYS CB C 57 31.400 31.400 33.424 -2.024 17768 1214 1 3 . 1 1 60 60 LYS H H 57 8.760 8.760 8.457 0.303 17768 1215 1 3 . 1 1 61 61 SER N N 58 113.900 113.900 115.725 -1.825 17768 1216 1 3 . 1 1 61 61 SER HA H 58 4.690 4.690 4.654 0.036 17768 1217 1 3 . 1 1 61 61 SER CA C 58 55.000 55.000 58.493 -3.493 17768 1218 1 3 . 1 1 61 61 SER CB C 58 63.000 63.000 63.422 -0.422 17768 1219 1 3 . 1 1 61 61 SER H H 58 8.400 8.400 7.822 0.578 17768 1220 1 3 . 1 1 66 66 ASN N N 63 117.100 117.100 119.045 -1.945 17768 1221 1 3 . 1 1 66 66 ASN HA H 63 5.660 5.660 4.996 0.664 17768 1222 1 3 . 1 1 66 66 ASN CA C 63 53.100 53.100 52.620 0.480 17768 1223 1 3 . 1 1 66 66 ASN CB C 63 41.400 41.400 41.176 0.224 17768 1224 1 3 . 1 1 66 66 ASN H H 63 8.260 8.260 8.488 -0.228 17768 1225 1 3 . 1 1 67 67 ILE N N 64 120.300 120.300 119.928 0.372 17768 1226 1 3 . 1 1 67 67 ILE HA H 64 4.620 4.620 4.547 0.073 17768 1227 1 3 . 1 1 67 67 ILE CA C 64 61.300 61.300 60.882 0.418 17768 1228 1 3 . 1 1 67 67 ILE CB C 64 43.200 43.200 40.897 2.303 17768 1229 1 3 . 1 1 67 67 ILE H H 64 8.910 8.910 8.443 0.467 17768 1230 1 3 . 1 1 68 68 THR N N 65 124.100 124.100 119.576 4.524 17768 1231 1 3 . 1 1 68 68 THR HA H 65 5.490 5.490 4.641 0.849 17768 1232 1 3 . 1 1 68 68 THR CA C 65 61.900 61.900 61.299 0.601 17768 1233 1 3 . 1 1 68 68 THR CB C 65 70.200 70.200 69.937 0.263 17768 1234 1 3 . 1 1 68 68 THR H H 65 8.940 8.940 8.358 0.582 17768 1235 1 3 . 1 1 69 69 MET N N 66 126.700 126.700 124.533 2.167 17768 1236 1 3 . 1 1 69 69 MET HA H 66 5.050 5.050 4.835 0.215 17768 1237 1 3 . 1 1 69 69 MET CA C 66 55.100 55.100 54.933 0.167 17768 1238 1 3 . 1 1 69 69 MET CB C 66 38.100 38.100 38.050 0.049 17768 1239 1 3 . 1 1 69 69 MET H H 66 9.200 9.200 8.885 0.315 17768 1240 1 3 . 1 1 70 70 ASP N N 67 123.500 123.500 119.511 3.989 17768 1241 1 3 . 1 1 70 70 ASP HA H 67 5.410 5.410 5.193 0.217 17768 1242 1 3 . 1 1 70 70 ASP CA C 67 53.000 53.000 52.932 0.068 17768 1243 1 3 . 1 1 70 70 ASP CB C 67 43.500 43.500 44.963 -1.463 17768 1244 1 3 . 1 1 70 70 ASP H H 67 7.720 7.720 8.049 -0.329 17768 1245 1 3 . 1 1 71 71 PHE N N 68 116.900 116.900 119.804 -2.904 17768 1246 1 3 . 1 1 71 71 PHE HA H 68 4.830 4.830 4.977 -0.147 17768 1247 1 3 . 1 1 71 71 PHE CA C 68 57.000 57.000 56.000 1.000 17768 1248 1 3 . 1 1 71 71 PHE CB C 68 43.000 43.000 41.463 1.537 17768 1249 1 3 . 1 1 71 71 PHE H H 68 9.130 9.130 8.905 0.225 17768 1250 1 3 . 1 1 72 72 HIS N N 69 120.400 120.400 120.864 -0.464 17768 1251 1 3 . 1 1 72 72 HIS HA H 69 5.430 5.430 5.033 0.397 17768 1252 1 3 . 1 1 72 72 HIS CA C 69 55.200 55.200 54.441 0.759 17768 1253 1 3 . 1 1 72 72 HIS CB C 69 35.100 35.100 31.069 4.032 17768 1254 1 3 . 1 1 72 72 HIS H H 69 9.350 9.350 9.345 0.005 17768 1255 1 3 . 1 1 73 73 VAL N N 70 124.900 124.900 122.939 1.961 17768 1256 1 3 . 1 1 73 73 VAL HA H 70 4.440 4.440 4.332 0.108 17768 1257 1 3 . 1 1 73 73 VAL CA C 70 62.000 62.000 61.197 0.804 17768 1258 1 3 . 1 1 73 73 VAL CB C 70 34.300 34.300 34.206 0.094 17768 1259 1 3 . 1 1 73 73 VAL H H 70 9.610 9.610 8.347 1.263 17768 1260 1 3 . 1 1 74 74 TRP N N 71 129.500 129.500 126.232 3.268 17768 1261 1 3 . 1 1 74 74 TRP HA H 71 4.940 4.940 5.403 -0.463 17768 1262 1 3 . 1 1 74 74 TRP CA C 71 55.800 55.800 55.714 0.086 17768 1263 1 3 . 1 1 74 74 TRP CB C 71 31.000 31.000 32.685 -1.685 17768 1264 1 3 . 1 1 74 74 TRP H H 71 8.790 8.790 8.700 0.090 17768 1265 1 3 . 1 1 75 75 GLY CA C 72 44.400 44.400 44.285 0.115 17768 1266 1 3 . 1 1 76 76 GLY N N 73 105.500 105.500 108.317 -2.817 17768 1267 1 3 . 1 1 76 76 GLY CA C 73 44.800 44.800 45.684 -0.884 17768 1268 1 3 . 1 1 76 76 GLY H H 73 8.710 8.710 8.617 0.093 17768 1269 1 3 . 1 1 77 77 THR N N 74 114.200 114.200 114.200 0.000 17768 1270 1 3 . 1 1 77 77 THR HA H 74 4.460 4.460 4.378 0.082 17768 1271 1 3 . 1 1 77 77 THR CA C 74 62.700 62.700 62.815 -0.115 17768 1272 1 3 . 1 1 77 77 THR CB C 74 70.000 70.000 70.396 -0.396 17768 1273 1 3 . 1 1 77 77 THR H H 74 9.010 9.010 8.027 0.983 17768 1274 1 3 . 1 1 78 78 THR N N 75 110.800 110.800 118.374 -7.574 17768 1275 1 3 . 1 1 78 78 THR CA C 75 59.100 59.100 61.218 -2.118 17768 1276 1 3 . 1 1 78 78 THR H H 75 7.960 7.960 7.950 0.010 17768 1277 1 3 . 1 1 79 79 ARG CA C 76 60.300 60.300 59.262 1.038 17768 1278 1 3 . 1 1 79 79 ARG CB C 76 29.600 29.600 29.963 -0.363 17768 1279 1 3 . 1 1 80 80 ALA N N 77 120.500 120.500 122.349 -1.849 17768 1280 1 3 . 1 1 80 80 ALA HA H 77 4.020 4.020 4.141 -0.121 17768 1281 1 3 . 1 1 80 80 ALA CA C 77 55.400 55.400 54.647 0.753 17768 1282 1 3 . 1 1 80 80 ALA CB C 77 18.700 18.700 18.244 0.456 17768 1283 1 3 . 1 1 80 80 ALA H H 77 8.290 8.290 8.335 -0.045 17768 1284 1 3 . 1 1 81 81 GLU N N 78 118.800 118.800 119.090 -0.290 17768 1285 1 3 . 1 1 81 81 GLU HA H 78 4.040 4.040 4.147 -0.107 17768 1286 1 3 . 1 1 81 81 GLU CA C 78 59.700 59.700 59.097 0.603 17768 1287 1 3 . 1 1 81 81 GLU CB C 78 30.500 30.500 29.436 1.064 17768 1288 1 3 . 1 1 81 81 GLU H H 78 7.930 7.930 8.209 -0.279 17768 1289 1 3 . 1 1 82 82 ALA N N 79 119.700 119.700 120.954 -1.254 17768 1290 1 3 . 1 1 82 82 ALA HA H 79 3.880 3.880 3.961 -0.081 17768 1291 1 3 . 1 1 82 82 ALA CA C 79 55.500 55.500 55.380 0.120 17768 1292 1 3 . 1 1 82 82 ALA CB C 79 18.400 18.400 18.334 0.066 17768 1293 1 3 . 1 1 82 82 ALA H H 79 7.470 7.470 7.632 -0.162 17768 1294 1 3 . 1 1 83 83 GLN N N 80 120.700 120.700 117.818 2.882 17768 1295 1 3 . 1 1 83 83 GLN HA H 80 3.830 3.830 4.003 -0.173 17768 1296 1 3 . 1 1 83 83 GLN CA C 80 59.200 59.200 58.968 0.232 17768 1297 1 3 . 1 1 83 83 GLN CB C 80 28.700 28.700 28.721 -0.021 17768 1298 1 3 . 1 1 83 83 GLN H H 80 8.690 8.690 7.761 0.929 17768 1299 1 3 . 1 1 84 84 ASP N N 81 123.100 123.100 121.740 1.360 17768 1300 1 3 . 1 1 84 84 ASP HA H 81 4.370 4.370 4.425 -0.055 17768 1301 1 3 . 1 1 84 84 ASP CA C 81 58.500 58.500 57.707 0.793 17768 1302 1 3 . 1 1 84 84 ASP CB C 81 40.300 40.300 40.726 -0.426 17768 1303 1 3 . 1 1 84 84 ASP H H 81 8.480 8.480 8.080 0.400 17768 1304 1 3 . 1 1 85 85 ILE N N 82 119.300 119.300 116.912 2.388 17768 1305 1 3 . 1 1 85 85 ILE HA H 82 3.540 3.540 3.805 -0.265 17768 1306 1 3 . 1 1 85 85 ILE CA C 82 66.700 66.700 65.313 1.387 17768 1307 1 3 . 1 1 85 85 ILE CB C 82 38.500 38.500 37.468 1.032 17768 1308 1 3 . 1 1 85 85 ILE H H 82 8.340 8.340 8.548 -0.208 17768 1309 1 3 . 1 1 86 86 SER N N 83 114.800 114.800 116.555 -1.755 17768 1310 1 3 . 1 1 86 86 SER HA H 83 4.560 4.560 4.074 0.486 17768 1311 1 3 . 1 1 86 86 SER CA C 83 63.500 63.500 61.619 1.881 17768 1312 1 3 . 1 1 86 86 SER H H 83 7.880 7.880 7.916 -0.036 17768 1313 1 3 . 1 1 87 87 SER N N 84 117.400 117.400 118.524 -1.124 17768 1314 1 3 . 1 1 87 87 SER HA H 84 4.400 4.400 4.144 0.256 17768 1315 1 3 . 1 1 87 87 SER CA C 84 58.100 58.100 62.255 -4.155 17768 1316 1 3 . 1 1 87 87 SER H H 84 8.320 8.320 7.743 0.577 17768 1317 1 3 . 1 1 88 88 ARG N N 85 121.100 121.100 122.050 -0.950 17768 1318 1 3 . 1 1 88 88 ARG HA H 85 4.090 4.090 4.130 -0.040 17768 1319 1 3 . 1 1 88 88 ARG CA C 85 58.700 58.700 59.521 -0.821 17768 1320 1 3 . 1 1 88 88 ARG H H 85 7.780 7.780 8.275 -0.495 17768 1321 1 3 . 1 1 89 89 VAL N N 86 121.200 121.200 120.369 0.831 17768 1322 1 3 . 1 1 89 89 VAL HA H 86 3.360 3.360 3.612 -0.252 17768 1323 1 3 . 1 1 89 89 VAL CA C 86 67.500 67.500 65.821 1.679 17768 1324 1 3 . 1 1 89 89 VAL CB C 86 31.000 31.000 31.593 -0.593 17768 1325 1 3 . 1 1 89 89 VAL H H 86 8.190 8.190 8.067 0.123 17768 1326 1 3 . 1 1 90 90 LEU N N 87 117.500 117.500 118.867 -1.367 17768 1327 1 3 . 1 1 90 90 LEU HA H 87 3.690 3.690 4.087 -0.397 17768 1328 1 3 . 1 1 90 90 LEU CA C 87 58.300 58.300 58.141 0.159 17768 1329 1 3 . 1 1 90 90 LEU CB C 87 41.300 41.300 40.119 1.181 17768 1330 1 3 . 1 1 90 90 LEU H H 87 7.330 7.330 7.859 -0.529 17768 1331 1 3 . 1 1 91 91 GLU N N 88 118.500 118.500 120.582 -2.082 17768 1332 1 3 . 1 1 91 91 GLU HA H 88 3.620 3.620 3.879 -0.259 17768 1333 1 3 . 1 1 91 91 GLU CA C 88 59.100 59.100 58.793 0.307 17768 1334 1 3 . 1 1 91 91 GLU CB C 88 30.600 30.600 28.985 1.615 17768 1335 1 3 . 1 1 91 91 GLU H H 88 7.810 7.810 8.204 -0.394 17768 1336 1 3 . 1 1 92 92 ALA N N 89 121.800 121.800 121.229 0.571 17768 1337 1 3 . 1 1 92 92 ALA HA H 89 3.060 3.060 4.010 -0.950 17768 1338 1 3 . 1 1 92 92 ALA CA C 89 54.400 54.400 54.855 -0.455 17768 1339 1 3 . 1 1 92 92 ALA CB C 89 20.200 20.200 18.706 1.494 17768 1340 1 3 . 1 1 92 92 ALA H H 89 7.820 7.820 7.616 0.204 17768 1341 1 3 . 1 1 93 93 LEU N N 90 113.600 113.600 115.966 -2.366 17768 1342 1 3 . 1 1 93 93 LEU HA H 90 4.020 4.020 4.097 -0.077 17768 1343 1 3 . 1 1 93 93 LEU CA C 90 57.200 57.200 57.639 -0.439 17768 1344 1 3 . 1 1 93 93 LEU CB C 90 43.700 43.700 42.025 1.675 17768 1345 1 3 . 1 1 93 93 LEU H H 90 7.570 7.570 7.925 -0.355 17768 1346 1 3 . 1 1 94 94 THR N N 91 102.400 102.400 109.020 -6.620 17768 1347 1 3 . 1 1 94 94 THR HA H 91 4.510 4.510 4.499 0.011 17768 1348 1 3 . 1 1 94 94 THR CA C 91 61.500 61.500 61.660 -0.160 17768 1349 1 3 . 1 1 94 94 THR CB C 91 71.300 71.300 69.299 2.001 17768 1350 1 3 . 1 1 94 94 THR H H 91 7.280 7.280 7.477 -0.197 17768 1351 1 3 . 1 1 95 95 TYR N N 92 123.600 123.600 124.888 -1.288 17768 1352 1 3 . 1 1 95 95 TYR HA H 92 4.330 4.330 4.293 0.037 17768 1353 1 3 . 1 1 95 95 TYR CA C 92 59.700 59.700 60.293 -0.593 17768 1354 1 3 . 1 1 95 95 TYR CB C 92 37.600 37.600 39.414 -1.814 17768 1355 1 3 . 1 1 95 95 TYR H H 92 7.900 7.900 8.054 -0.154 17768 1356 1 3 . 1 1 96 96 LYS N N 93 117.500 117.500 119.334 -1.834 17768 1357 1 3 . 1 1 96 96 LYS HA H 93 4.550 4.550 4.501 0.049 17768 1358 1 3 . 1 1 96 96 LYS CA C 93 53.700 53.700 52.658 1.042 17768 1359 1 3 . 1 1 96 96 LYS CB C 93 33.500 33.500 32.956 0.544 17768 1360 1 3 . 1 1 96 96 LYS H H 93 7.000 7.000 8.262 -1.262 17768 1361 1 3 . 1 1 97 97 PRO HA H 94 4.370 4.370 4.492 -0.122 17768 1362 1 3 . 1 1 97 97 PRO CA C 94 63.600 63.600 62.429 1.171 17768 1363 1 3 . 1 1 97 97 PRO CB C 94 32.700 32.700 32.441 0.259 17768 1364 1 3 . 1 1 98 98 LEU N N 95 125.400 125.400 124.604 0.796 17768 1365 1 3 . 1 1 98 98 LEU HA H 95 4.620 4.620 4.535 0.085 17768 1366 1 3 . 1 1 98 98 LEU CA C 95 53.800 53.800 54.801 -1.002 17768 1367 1 3 . 1 1 98 98 LEU CB C 95 43.600 43.600 39.912 3.688 17768 1368 1 3 . 1 1 98 98 LEU H H 95 8.380 8.380 8.650 -0.270 17768 1369 1 3 . 1 1 99 99 MET N N 96 123.100 123.100 122.390 0.710 17768 1370 1 3 . 1 1 99 99 MET HA H 96 5.480 5.480 4.946 0.534 17768 1371 1 3 . 1 1 99 99 MET CA C 96 55.200 55.200 54.565 0.635 17768 1372 1 3 . 1 1 99 99 MET CB C 96 37.200 37.200 37.175 0.025 17768 1373 1 3 . 1 1 99 99 MET H H 96 8.480 8.480 8.310 0.170 17768 1374 1 3 . 1 1 100 100 PHE N N 97 122.900 122.900 124.067 -1.167 17768 1375 1 3 . 1 1 100 100 PHE HA H 97 4.390 4.390 5.007 -0.617 17768 1376 1 3 . 1 1 100 100 PHE CA C 97 60.300 60.300 58.064 2.236 17768 1377 1 3 . 1 1 100 100 PHE CB C 97 43.100 43.100 41.366 1.734 17768 1378 1 3 . 1 1 100 100 PHE H H 97 8.640 8.640 9.077 -0.437 17768 1379 1 3 . 1 1 101 101 GLU N N 98 125.300 125.300 123.883 1.417 17768 1380 1 3 . 1 1 101 101 GLU HA H 98 3.430 3.430 3.644 -0.214 17768 1381 1 3 . 1 1 101 101 GLU CA C 98 58.200 58.200 57.949 0.251 17768 1382 1 3 . 1 1 101 101 GLU CB C 98 28.400 28.400 27.835 0.564 17768 1383 1 3 . 1 1 101 101 GLU H H 98 8.640 8.640 8.631 0.009 17768 1384 1 3 . 1 1 102 102 GLY N N 99 107.100 107.100 107.146 -0.046 17768 1385 1 3 . 1 1 102 102 GLY CA C 99 45.700 45.700 44.489 1.211 17768 1386 1 3 . 1 1 102 102 GLY H H 99 8.250 8.250 7.471 0.779 17768 1387 1 3 . 1 1 103 103 PHE N N 100 120.200 120.200 121.013 -0.813 17768 1388 1 3 . 1 1 103 103 PHE HA H 100 4.730 4.730 4.666 0.064 17768 1389 1 3 . 1 1 103 103 PHE CA C 100 57.900 57.900 56.040 1.860 17768 1390 1 3 . 1 1 103 103 PHE CB C 100 43.000 43.000 41.266 1.734 17768 1391 1 3 . 1 1 103 103 PHE H H 100 8.310 8.310 7.826 0.484 17768 1392 1 3 . 1 1 104 104 THR N N 101 116.100 116.100 120.147 -4.047 17768 1393 1 3 . 1 1 104 104 THR HA H 101 4.970 4.970 4.422 0.548 17768 1394 1 3 . 1 1 104 104 THR CA C 101 61.900 61.900 61.348 0.552 17768 1395 1 3 . 1 1 104 104 THR CB C 101 71.400 71.400 70.588 0.812 17768 1396 1 3 . 1 1 104 104 THR H H 101 8.250 8.250 8.438 -0.189 17768 1397 1 3 . 1 1 105 105 PHE N N 102 123.200 123.200 124.802 -1.602 17768 1398 1 3 . 1 1 105 105 PHE HA H 102 5.610 5.610 5.202 0.408 17768 1399 1 3 . 1 1 105 105 PHE CA C 102 55.600 55.600 54.968 0.632 17768 1400 1 3 . 1 1 105 105 PHE CB C 102 42.600 42.600 40.983 1.617 17768 1401 1 3 . 1 1 105 105 PHE H H 102 8.840 8.840 7.630 1.210 17768 1402 1 3 . 1 1 106 106 VAL N N 103 120.000 120.000 122.918 -2.918 17768 1403 1 3 . 1 1 106 106 VAL HA H 103 4.500 4.500 4.459 0.041 17768 1404 1 3 . 1 1 106 106 VAL CA C 103 61.200 61.200 61.192 0.008 17768 1405 1 3 . 1 1 106 106 VAL CB C 103 35.200 35.200 34.404 0.796 17768 1406 1 3 . 1 1 106 106 VAL H H 103 8.460 8.460 9.186 -0.726 17768 1407 1 3 . 1 1 107 107 ALA N N 104 130.400 130.400 131.159 -0.759 17768 1408 1 3 . 1 1 107 107 ALA HA H 104 3.840 3.840 4.394 -0.554 17768 1409 1 3 . 1 1 107 107 ALA CA C 104 52.400 52.400 51.547 0.853 17768 1410 1 3 . 1 1 107 107 ALA CB C 104 17.800 17.800 19.763 -1.963 17768 1411 1 3 . 1 1 107 107 ALA H H 104 9.210 9.210 8.712 0.498 17768 1412 1 3 . 1 1 108 108 LYS N N 105 127.100 127.100 124.319 2.781 17768 1413 1 3 . 1 1 108 108 LYS HA H 105 4.230 4.230 4.541 -0.311 17768 1414 1 3 . 1 1 108 108 LYS CA C 105 56.200 56.200 55.158 1.042 17768 1415 1 3 . 1 1 108 108 LYS H H 105 8.670 8.670 8.784 -0.114 17768 1416 1 3 . 1 1 115 115 VAL HA H 112 4.500 4.500 4.189 0.311 17768 1417 1 3 . 1 1 115 115 VAL CA C 112 62.200 62.200 61.804 0.396 17768 1418 1 3 . 1 1 115 115 VAL CB C 112 33.500 33.500 32.358 1.142 17768 1419 1 3 . 1 1 116 116 ILE N N 113 125.200 125.200 125.538 -0.338 17768 1420 1 3 . 1 1 116 116 ILE HA H 113 4.520 4.520 4.431 0.089 17768 1421 1 3 . 1 1 116 116 ILE CA C 113 59.900 59.900 59.915 -0.015 17768 1422 1 3 . 1 1 116 116 ILE CB C 113 41.700 41.700 40.167 1.533 17768 1423 1 3 . 1 1 116 116 ILE H H 113 8.760 8.760 8.199 0.561 17768 1424 1 3 . 1 1 117 117 THR N N 114 119.000 119.000 118.864 0.136 17768 1425 1 3 . 1 1 117 117 THR HA H 114 4.560 4.560 4.633 -0.073 17768 1426 1 3 . 1 1 117 117 THR CA C 114 62.300 62.300 61.836 0.464 17768 1427 1 3 . 1 1 117 117 THR CB C 114 69.400 69.400 69.698 -0.298 17768 1428 1 3 . 1 1 117 117 THR H H 114 8.380 8.380 8.258 0.122 17768 1429 1 3 . 1 1 118 118 ASP N N 115 126.200 126.200 126.692 -0.492 17768 1430 1 3 . 1 1 118 118 ASP HA H 115 4.650 4.650 4.855 -0.205 17768 1431 1 3 . 1 1 118 118 ASP CA C 115 54.500 54.500 53.932 0.568 17768 1432 1 3 . 1 1 118 118 ASP CB C 115 43.300 43.300 42.142 1.158 17768 1433 1 3 . 1 1 118 118 ASP H H 115 8.920 8.920 8.620 0.300 17768 1434 1 3 . 1 1 119 119 THR HA H 116 3.990 3.990 4.063 -0.073 17768 1435 1 3 . 1 1 119 119 THR CA C 116 64.800 64.800 64.834 -0.034 17768 1436 1 3 . 1 1 119 119 THR CB C 116 69.200 69.200 68.738 0.462 17768 1437 1 3 . 1 1 120 120 ASP N N 117 120.500 120.500 119.663 0.837 17768 1438 1 3 . 1 1 120 120 ASP CA C 117 54.800 54.800 54.344 0.456 17768 1439 1 3 . 1 1 120 120 ASP CB C 117 39.700 39.700 41.260 -1.560 17768 1440 1 3 . 1 1 120 120 ASP H H 117 8.360 8.360 8.172 0.188 17768 1441 1 3 . 1 1 121 121 GLY N N 118 108.600 108.600 109.691 -1.091 17768 1442 1 3 . 1 1 121 121 GLY CA C 118 45.800 45.800 45.200 0.600 17768 1443 1 3 . 1 1 121 121 GLY H H 118 8.310 8.310 7.994 0.316 17768 1444 1 3 . 1 1 122 122 VAL N N 119 118.600 118.600 119.381 -0.781 17768 1445 1 3 . 1 1 122 122 VAL HA H 119 4.200 4.200 4.266 -0.066 17768 1446 1 3 . 1 1 122 122 VAL CA C 119 63.200 63.200 61.242 1.958 17768 1447 1 3 . 1 1 122 122 VAL CB C 119 36.000 36.000 33.363 2.637 17768 1448 1 3 . 1 1 122 122 VAL H H 119 8.500 8.500 7.878 0.622 17768 1449 1 3 . 1 1 123 123 THR N N 120 123.300 123.300 121.801 1.499 17768 1450 1 3 . 1 1 123 123 THR HA H 120 4.030 4.030 4.251 -0.221 17768 1451 1 3 . 1 1 123 123 THR CA C 120 64.800 64.800 63.392 1.408 17768 1452 1 3 . 1 1 123 123 THR CB C 120 68.400 68.400 69.088 -0.688 17768 1453 1 3 . 1 1 123 123 THR H H 120 9.700 9.700 8.207 1.493 17768 1454 1 3 . 1 1 124 124 LYS N N 121 125.500 125.500 127.959 -2.459 17768 1455 1 3 . 1 1 124 124 LYS HA H 121 4.550 4.550 4.719 -0.169 17768 1456 1 3 . 1 1 124 124 LYS CA C 121 54.300 54.300 55.447 -1.147 17768 1457 1 3 . 1 1 124 124 LYS H H 121 8.650 8.650 8.333 0.317 17768 1458 1 3 . 1 1 125 125 HIS N N 122 121.400 121.400 122.620 -1.220 17768 1459 1 3 . 1 1 125 125 HIS HA H 122 5.080 5.080 5.136 -0.056 17768 1460 1 3 . 1 1 125 125 HIS CA C 122 51.600 51.600 54.619 -3.019 17768 1461 1 3 . 1 1 125 125 HIS CB C 122 31.600 31.600 31.161 0.439 17768 1462 1 3 . 1 1 125 125 HIS H H 122 8.580 8.580 8.695 -0.115 17768 1463 1 3 . 1 1 126 126 GLY N N 123 114.000 114.000 112.514 1.486 17768 1464 1 3 . 1 1 126 126 GLY CA C 123 44.200 44.200 44.178 0.021 17768 1465 1 3 . 1 1 126 126 GLY H H 123 10.010 10.010 8.446 1.564 17768 1466 1 3 . 1 1 127 127 ILE N N 124 124.000 124.000 122.826 1.174 17768 1467 1 3 . 1 1 127 127 ILE HA H 124 4.480 4.480 4.917 -0.437 17768 1468 1 3 . 1 1 127 127 ILE CA C 124 60.700 60.700 59.497 1.203 17768 1469 1 3 . 1 1 127 127 ILE CB C 124 41.100 41.100 41.067 0.033 17768 1470 1 3 . 1 1 127 127 ILE H H 124 8.740 8.740 8.214 0.526 17768 1471 1 3 . 1 1 128 128 ILE N N 125 126.200 126.200 130.012 -3.812 17768 1472 1 3 . 1 1 128 128 ILE HA H 125 4.780 4.780 4.426 0.354 17768 1473 1 3 . 1 1 128 128 ILE CA C 125 60.100 60.100 59.898 0.202 17768 1474 1 3 . 1 1 128 128 ILE CB C 125 41.800 41.800 39.317 2.483 17768 1475 1 3 . 1 1 128 128 ILE H H 125 8.640 8.640 8.863 -0.223 17768 1476 1 3 . 1 1 129 129 LYS N N 126 126.300 126.300 128.430 -2.130 17768 1477 1 3 . 1 1 129 129 LYS HA H 126 5.410 5.410 4.931 0.479 17768 1478 1 3 . 1 1 129 129 LYS CA C 126 55.600 55.600 54.205 1.395 17768 1479 1 3 . 1 1 129 129 LYS CB C 126 36.100 36.100 33.719 2.381 17768 1480 1 3 . 1 1 129 129 LYS H H 126 8.990 8.990 8.404 0.586 17768 1481 1 3 . 1 1 130 130 VAL N N 127 126.300 126.300 123.919 2.381 17768 1482 1 3 . 1 1 130 130 VAL HA H 127 4.560 4.560 4.194 0.366 17768 1483 1 3 . 1 1 130 130 VAL CA C 127 61.100 61.100 61.282 -0.182 17768 1484 1 3 . 1 1 130 130 VAL CB C 127 36.000 36.000 35.530 0.470 17768 1485 1 3 . 1 1 130 130 VAL H H 127 8.880 8.880 8.830 0.050 17768 1486 1 3 . 1 1 131 131 ARG N N 128 126.600 126.600 124.475 2.125 17768 1487 1 3 . 1 1 131 131 ARG HA H 128 4.960 4.960 5.139 -0.179 17768 1488 1 3 . 1 1 131 131 ARG CA C 128 55.600 55.600 54.355 1.245 17768 1489 1 3 . 1 1 131 131 ARG CB C 128 32.600 32.600 32.404 0.196 17768 1490 1 3 . 1 1 131 131 ARG H H 128 8.720 8.720 8.366 0.354 17768 1491 1 3 . 1 1 132 132 PHE N N 129 125.700 125.700 121.100 4.600 17768 1492 1 3 . 1 1 132 132 PHE HA H 129 5.610 5.610 5.561 0.049 17768 1493 1 3 . 1 1 132 132 PHE CA C 129 56.600 56.600 56.464 0.136 17768 1494 1 3 . 1 1 132 132 PHE CB C 129 42.400 42.400 43.479 -1.079 17768 1495 1 3 . 1 1 132 132 PHE H H 129 9.720 9.720 9.369 0.351 17768 1496 1 3 . 1 1 133 133 THR N N 130 114.700 114.700 116.335 -1.635 17768 1497 1 3 . 1 1 133 133 THR HA H 130 5.070 5.070 4.838 0.232 17768 1498 1 3 . 1 1 133 133 THR CA C 130 61.800 61.800 62.007 -0.207 17768 1499 1 3 . 1 1 133 133 THR CB C 130 71.100 71.100 72.441 -1.341 17768 1500 1 3 . 1 1 133 133 THR H H 130 9.100 9.100 9.226 -0.126 17768 1501 1 3 . 1 1 134 134 ILE N N 131 123.000 123.000 123.815 -0.815 17768 1502 1 3 . 1 1 134 134 ILE CA C 131 61.400 61.400 60.153 1.247 17768 1503 1 3 . 1 1 134 134 ILE H H 131 8.400 8.400 8.242 0.158 17768 1504 1 4 . 1 1 6 6 TRP HA H 3 4.240 4.240 4.896 -0.656 17768 1505 1 4 . 1 1 6 6 TRP CB C 3 29.900 29.900 31.424 -1.524 17768 1506 1 4 . 1 1 8 8 LEU CA C 5 57.800 57.800 56.243 1.557 17768 1507 1 4 . 1 1 8 8 LEU CB C 5 39.700 39.700 41.609 -1.909 17768 1508 1 4 . 1 1 9 9 ALA N N 6 122.500 122.500 121.521 0.979 17768 1509 1 4 . 1 1 9 9 ALA HA H 6 2.980 2.980 3.926 -0.946 17768 1510 1 4 . 1 1 9 9 ALA CA C 6 54.700 54.700 55.144 -0.444 17768 1511 1 4 . 1 1 9 9 ALA CB C 6 18.800 18.800 17.832 0.968 17768 1512 1 4 . 1 1 9 9 ALA H H 6 8.150 8.150 7.440 0.710 17768 1513 1 4 . 1 1 10 10 SER N N 7 112.300 112.300 114.248 -1.948 17768 1514 1 4 . 1 1 10 10 SER HA H 7 3.660 3.660 3.806 -0.146 17768 1515 1 4 . 1 1 10 10 SER CA C 7 62.300 62.300 61.206 1.094 17768 1516 1 4 . 1 1 10 10 SER H H 7 7.910 7.910 7.683 0.227 17768 1517 1 4 . 1 1 11 11 ARG N N 8 122.300 122.300 119.932 2.368 17768 1518 1 4 . 1 1 11 11 ARG HA H 8 3.950 3.950 4.112 -0.162 17768 1519 1 4 . 1 1 11 11 ARG CA C 8 58.600 58.600 57.699 0.901 17768 1520 1 4 . 1 1 11 11 ARG CB C 8 29.800 29.800 30.082 -0.282 17768 1521 1 4 . 1 1 11 11 ARG H H 8 7.390 7.390 7.707 -0.317 17768 1522 1 4 . 1 1 12 12 ALA N N 9 121.500 121.500 122.726 -1.226 17768 1523 1 4 . 1 1 12 12 ALA HA H 9 3.870 3.870 3.791 0.079 17768 1524 1 4 . 1 1 12 12 ALA CA C 9 55.000 55.000 54.280 0.720 17768 1525 1 4 . 1 1 12 12 ALA CB C 9 19.200 19.200 16.927 2.272 17768 1526 1 4 . 1 1 12 12 ALA H H 9 7.720 7.720 7.893 -0.173 17768 1527 1 4 . 1 1 13 13 LEU N N 10 119.000 119.000 119.038 -0.038 17768 1528 1 4 . 1 1 13 13 LEU HA H 10 2.910 2.910 3.973 -1.063 17768 1529 1 4 . 1 1 13 13 LEU CA C 10 57.600 57.600 57.295 0.305 17768 1530 1 4 . 1 1 13 13 LEU CB C 10 40.000 40.000 40.789 -0.789 17768 1531 1 4 . 1 1 13 13 LEU H H 10 7.940 7.940 7.279 0.661 17768 1532 1 4 . 1 1 14 14 GLN N N 11 119.300 119.300 118.326 0.974 17768 1533 1 4 . 1 1 14 14 GLN HA H 11 3.350 3.350 3.975 -0.625 17768 1534 1 4 . 1 1 14 14 GLN CA C 11 60.700 60.700 58.564 2.136 17768 1535 1 4 . 1 1 14 14 GLN CB C 11 28.000 28.000 28.317 -0.317 17768 1536 1 4 . 1 1 14 14 GLN H H 11 7.390 7.390 8.228 -0.838 17768 1537 1 4 . 1 1 15 15 LYS N N 12 116.200 116.200 119.788 -3.588 17768 1538 1 4 . 1 1 15 15 LYS HA H 12 3.620 3.620 4.088 -0.468 17768 1539 1 4 . 1 1 15 15 LYS CA C 12 58.300 58.300 58.633 -0.333 17768 1540 1 4 . 1 1 15 15 LYS CB C 12 31.800 31.800 31.250 0.549 17768 1541 1 4 . 1 1 15 15 LYS H H 12 7.470 7.470 7.521 -0.051 17768 1542 1 4 . 1 1 16 16 ALA N N 13 121.700 121.700 122.631 -0.931 17768 1543 1 4 . 1 1 16 16 ALA HA H 13 4.170 4.170 4.225 -0.055 17768 1544 1 4 . 1 1 16 16 ALA CA C 13 55.400 55.400 55.023 0.377 17768 1545 1 4 . 1 1 16 16 ALA CB C 13 19.600 19.600 18.286 1.314 17768 1546 1 4 . 1 1 16 16 ALA H H 13 8.560 8.560 7.714 0.846 17768 1547 1 4 . 1 1 17 17 THR N N 14 108.700 108.700 112.693 -3.993 17768 1548 1 4 . 1 1 17 17 THR HA H 14 3.650 3.650 4.276 -0.626 17768 1549 1 4 . 1 1 17 17 THR CA C 14 66.500 66.500 65.724 0.776 17768 1550 1 4 . 1 1 17 17 THR CB C 14 69.300 69.300 69.149 0.151 17768 1551 1 4 . 1 1 17 17 THR H H 14 8.210 8.210 7.929 0.281 17768 1552 1 4 . 1 1 18 18 VAL N N 15 122.600 122.600 118.434 4.166 17768 1553 1 4 . 1 1 18 18 VAL HA H 15 3.400 3.400 3.726 -0.326 17768 1554 1 4 . 1 1 18 18 VAL CA C 15 68.400 68.400 66.069 2.331 17768 1555 1 4 . 1 1 18 18 VAL CB C 15 31.500 31.500 30.738 0.762 17768 1556 1 4 . 1 1 18 18 VAL H H 15 7.570 7.570 8.143 -0.573 17768 1557 1 4 . 1 1 19 19 GLU N N 16 117.400 117.400 120.826 -3.426 17768 1558 1 4 . 1 1 19 19 GLU HA H 16 4.170 4.170 4.025 0.145 17768 1559 1 4 . 1 1 19 19 GLU CA C 16 59.700 59.700 59.733 -0.034 17768 1560 1 4 . 1 1 19 19 GLU CB C 16 29.200 29.200 29.474 -0.274 17768 1561 1 4 . 1 1 19 19 GLU H H 16 7.560 7.560 8.221 -0.661 17768 1562 1 4 . 1 1 20 20 ASN N N 17 120.900 120.900 119.210 1.690 17768 1563 1 4 . 1 1 20 20 ASN HA H 17 4.230 4.230 4.754 -0.524 17768 1564 1 4 . 1 1 20 20 ASN CA C 17 57.200 57.200 56.074 1.126 17768 1565 1 4 . 1 1 20 20 ASN CB C 17 37.900 37.900 37.893 0.007 17768 1566 1 4 . 1 1 20 20 ASN H H 17 8.150 8.150 8.242 -0.092 17768 1567 1 4 . 1 1 21 21 LEU N N 18 119.500 119.500 120.575 -1.075 17768 1568 1 4 . 1 1 21 21 LEU HA H 18 3.920 3.920 4.223 -0.303 17768 1569 1 4 . 1 1 21 21 LEU CA C 18 60.100 60.100 58.228 1.871 17768 1570 1 4 . 1 1 21 21 LEU CB C 18 42.600 42.600 41.754 0.846 17768 1571 1 4 . 1 1 21 21 LEU H H 18 8.500 8.500 8.650 -0.150 17768 1572 1 4 . 1 1 22 22 GLU N N 19 112.100 112.100 114.787 -2.687 17768 1573 1 4 . 1 1 22 22 GLU HA H 19 4.600 4.600 4.171 0.429 17768 1574 1 4 . 1 1 22 22 GLU CA C 19 58.700 58.700 58.147 0.554 17768 1575 1 4 . 1 1 22 22 GLU CB C 19 30.200 30.200 29.838 0.362 17768 1576 1 4 . 1 1 22 22 GLU H H 19 8.450 8.450 7.965 0.485 17768 1577 1 4 . 1 1 23 23 SER N N 20 110.300 110.300 114.478 -4.178 17768 1578 1 4 . 1 1 23 23 SER HA H 20 4.490 4.490 4.464 0.026 17768 1579 1 4 . 1 1 23 23 SER CA C 20 58.600 58.600 59.868 -1.268 17768 1580 1 4 . 1 1 23 23 SER H H 20 7.570 7.570 8.227 -0.657 17768 1581 1 4 . 1 1 24 24 TYR N N 21 125.300 125.300 124.257 1.043 17768 1582 1 4 . 1 1 24 24 TYR HA H 21 4.580 4.580 3.853 0.727 17768 1583 1 4 . 1 1 24 24 TYR CA C 21 57.700 57.700 56.911 0.789 17768 1584 1 4 . 1 1 24 24 TYR CB C 21 37.400 37.400 37.994 -0.594 17768 1585 1 4 . 1 1 24 24 TYR H H 21 7.560 7.560 7.961 -0.401 17768 1586 1 4 . 1 1 25 25 GLN N N 22 130.000 130.000 127.520 2.480 17768 1587 1 4 . 1 1 25 25 GLN HA H 22 3.850 3.850 3.814 0.036 17768 1588 1 4 . 1 1 25 25 GLN CA C 22 60.800 60.800 59.802 0.998 17768 1589 1 4 . 1 1 25 25 GLN CB C 22 26.300 26.300 25.469 0.831 17768 1590 1 4 . 1 1 25 25 GLN H H 22 8.710 8.710 8.248 0.462 17768 1591 1 4 . 1 1 26 26 PRO HA H 23 4.010 4.010 4.206 -0.196 17768 1592 1 4 . 1 1 27 27 LEU N N 24 112.400 112.400 117.058 -4.658 17768 1593 1 4 . 1 1 27 27 LEU HA H 24 4.210 4.210 4.051 0.159 17768 1594 1 4 . 1 1 27 27 LEU CA C 24 57.300 57.300 56.293 1.007 17768 1595 1 4 . 1 1 27 27 LEU CB C 24 43.100 43.100 41.721 1.379 17768 1596 1 4 . 1 1 27 27 LEU H H 24 6.720 6.720 7.713 -0.993 17768 1597 1 4 . 1 1 28 28 MET N N 25 116.900 116.900 115.856 1.044 17768 1598 1 4 . 1 1 28 28 MET HA H 25 4.510 4.510 4.144 0.366 17768 1599 1 4 . 1 1 28 28 MET CA C 25 55.900 55.900 58.413 -2.513 17768 1600 1 4 . 1 1 28 28 MET CB C 25 29.100 29.100 32.862 -3.762 17768 1601 1 4 . 1 1 28 28 MET H H 25 7.620 7.620 7.330 0.290 17768 1602 1 4 . 1 1 29 29 GLU N N 26 116.100 116.100 115.966 0.134 17768 1603 1 4 . 1 1 29 29 GLU HA H 26 4.140 4.140 4.240 -0.100 17768 1604 1 4 . 1 1 29 29 GLU CA C 26 58.400 58.400 57.129 1.271 17768 1605 1 4 . 1 1 29 29 GLU CB C 26 30.300 30.300 29.724 0.576 17768 1606 1 4 . 1 1 29 29 GLU H H 26 8.060 8.060 8.048 0.012 17768 1607 1 4 . 1 1 30 30 MET N N 27 115.100 115.100 118.667 -3.567 17768 1608 1 4 . 1 1 30 30 MET HA H 27 4.450 4.450 4.565 -0.115 17768 1609 1 4 . 1 1 30 30 MET CA C 27 57.000 57.000 55.749 1.250 17768 1610 1 4 . 1 1 30 30 MET CB C 27 36.500 36.500 34.844 1.656 17768 1611 1 4 . 1 1 30 30 MET H H 27 7.920 7.920 7.501 0.419 17768 1612 1 4 . 1 1 31 31 VAL N N 28 107.100 107.100 118.194 -11.094 17768 1613 1 4 . 1 1 31 31 VAL HA H 28 4.710 4.710 4.738 -0.028 17768 1614 1 4 . 1 1 31 31 VAL CA C 28 58.600 58.600 60.069 -1.469 17768 1615 1 4 . 1 1 31 31 VAL CB C 28 36.500 36.500 34.147 2.353 17768 1616 1 4 . 1 1 31 31 VAL H H 28 7.180 7.180 8.030 -0.850 17768 1617 1 4 . 1 1 32 32 ASN N N 29 115.300 115.300 123.732 -8.432 17768 1618 1 4 . 1 1 32 32 ASN HA H 29 4.700 4.700 4.776 -0.076 17768 1619 1 4 . 1 1 32 32 ASN CA C 29 55.800 55.800 53.773 2.027 17768 1620 1 4 . 1 1 32 32 ASN CB C 29 40.400 40.400 39.808 0.592 17768 1621 1 4 . 1 1 32 32 ASN H H 29 8.670 8.670 8.799 -0.129 17768 1622 1 4 . 1 1 33 33 GLN N N 30 108.900 108.900 118.227 -9.327 17768 1623 1 4 . 1 1 33 33 GLN HA H 30 4.620 4.620 4.669 -0.049 17768 1624 1 4 . 1 1 33 33 GLN CA C 30 55.600 55.600 54.306 1.294 17768 1625 1 4 . 1 1 33 33 GLN CB C 30 30.400 30.400 28.838 1.562 17768 1626 1 4 . 1 1 33 33 GLN H H 30 7.190 7.190 8.324 -1.134 17768 1627 1 4 . 1 1 34 34 VAL N N 31 122.000 122.000 121.400 0.600 17768 1628 1 4 . 1 1 34 34 VAL HA H 31 4.910 4.910 5.083 -0.173 17768 1629 1 4 . 1 1 34 34 VAL CA C 31 62.600 62.600 61.535 1.065 17768 1630 1 4 . 1 1 34 34 VAL CB C 31 33.800 33.800 31.693 2.107 17768 1631 1 4 . 1 1 34 34 VAL H H 31 8.860 8.860 7.821 1.039 17768 1632 1 4 . 1 1 35 35 THR N N 32 119.200 119.200 122.117 -2.917 17768 1633 1 4 . 1 1 35 35 THR HA H 32 4.900 4.900 4.808 0.092 17768 1634 1 4 . 1 1 35 35 THR CA C 32 59.100 59.100 59.927 -0.827 17768 1635 1 4 . 1 1 35 35 THR CB C 32 70.100 70.100 70.553 -0.453 17768 1636 1 4 . 1 1 35 35 THR H H 32 8.910 8.910 8.792 0.118 17768 1637 1 4 . 1 1 36 36 GLU H H 33 8.200 8.200 8.982 -0.782 17768 1638 1 4 . 1 1 38 38 PRO HA H 35 4.120 4.120 4.624 -0.504 17768 1639 1 4 . 1 1 39 39 GLY N N 36 111.100 111.100 112.036 -0.936 17768 1640 1 4 . 1 1 39 39 GLY CA C 36 44.700 44.700 45.768 -1.068 17768 1641 1 4 . 1 1 39 39 GLY H H 36 8.570 8.570 8.725 -0.155 17768 1642 1 4 . 1 1 40 40 LYS HA H 37 3.820 3.820 4.353 -0.533 17768 1643 1 4 . 1 1 40 40 LYS CA C 37 58.800 58.800 57.022 1.778 17768 1644 1 4 . 1 1 40 40 LYS CB C 37 32.600 32.600 31.677 0.923 17768 1645 1 4 . 1 1 40 40 LYS H H 37 7.070 7.070 8.125 -1.055 17768 1646 1 4 . 1 1 41 41 ASP N N 38 116.100 116.100 120.214 -4.114 17768 1647 1 4 . 1 1 41 41 ASP HA H 38 4.570 4.570 4.637 -0.067 17768 1648 1 4 . 1 1 41 41 ASP CA C 38 53.500 53.500 52.919 0.581 17768 1649 1 4 . 1 1 41 41 ASP CB C 38 40.800 40.800 40.600 0.200 17768 1650 1 4 . 1 1 41 41 ASP H H 38 8.250 8.250 7.968 0.282 17768 1651 1 4 . 1 1 42 42 ASP N N 39 123.300 123.300 120.548 2.752 17768 1652 1 4 . 1 1 42 42 ASP HA H 39 4.450 4.450 3.933 0.517 17768 1653 1 4 . 1 1 42 42 ASP CA C 39 53.500 53.500 52.319 1.181 17768 1654 1 4 . 1 1 42 42 ASP CB C 39 39.300 39.300 39.300 -0.000 17768 1655 1 4 . 1 1 42 42 ASP H H 39 7.070 7.070 7.432 -0.362 17768 1656 1 4 . 1 1 43 43 PRO HA H 40 4.300 4.300 4.539 -0.239 17768 1657 1 4 . 1 1 43 43 PRO CA C 40 62.500 62.500 62.659 -0.159 17768 1658 1 4 . 1 1 43 43 PRO CB C 40 32.100 32.100 32.307 -0.207 17768 1659 1 4 . 1 1 44 44 TYR N N 41 122.700 122.700 124.592 -1.892 17768 1660 1 4 . 1 1 44 44 TYR HA H 41 4.600 4.600 4.709 -0.109 17768 1661 1 4 . 1 1 44 44 TYR CA C 41 55.100 55.100 55.718 -0.618 17768 1662 1 4 . 1 1 44 44 TYR CB C 41 37.500 37.500 37.593 -0.093 17768 1663 1 4 . 1 1 44 44 TYR H H 41 8.200 8.200 8.551 -0.351 17768 1664 1 4 . 1 1 45 45 PRO HA H 42 5.600 5.600 5.081 0.519 17768 1665 1 4 . 1 1 45 45 PRO CA C 42 62.500 62.500 62.952 -0.452 17768 1666 1 4 . 1 1 45 45 PRO CB C 42 36.100 36.100 32.815 3.285 17768 1667 1 4 . 1 1 46 46 TYR N N 43 113.000 113.000 118.330 -5.330 17768 1668 1 4 . 1 1 46 46 TYR HA H 43 5.160 5.160 4.806 0.354 17768 1669 1 4 . 1 1 46 46 TYR CA C 43 57.700 57.700 57.100 0.600 17768 1670 1 4 . 1 1 46 46 TYR CB C 43 40.900 40.900 41.038 -0.139 17768 1671 1 4 . 1 1 46 46 TYR H H 43 8.640 8.640 8.809 -0.169 17768 1672 1 4 . 1 1 47 47 VAL N N 44 118.300 118.300 119.941 -1.641 17768 1673 1 4 . 1 1 47 47 VAL HA H 44 5.500 5.500 4.764 0.736 17768 1674 1 4 . 1 1 47 47 VAL CA C 44 60.800 60.800 60.721 0.079 17768 1675 1 4 . 1 1 47 47 VAL CB C 44 35.300 35.300 35.097 0.203 17768 1676 1 4 . 1 1 47 47 VAL H H 44 8.210 8.210 8.148 0.062 17768 1677 1 4 . 1 1 48 48 VAL N N 45 127.100 127.100 120.933 6.167 17768 1678 1 4 . 1 1 48 48 VAL HA H 45 5.510 5.510 5.469 0.041 17768 1679 1 4 . 1 1 48 48 VAL CA C 45 59.700 59.700 58.580 1.120 17768 1680 1 4 . 1 1 48 48 VAL CB C 45 35.300 35.300 35.515 -0.215 17768 1681 1 4 . 1 1 48 48 VAL H H 45 9.960 9.960 8.760 1.200 17768 1682 1 4 . 1 1 49 49 ILE N N 46 126.500 126.500 122.742 3.758 17768 1683 1 4 . 1 1 49 49 ILE HA H 46 3.990 3.990 4.997 -1.007 17768 1684 1 4 . 1 1 49 49 ILE CA C 46 60.900 60.900 59.063 1.837 17768 1685 1 4 . 1 1 49 49 ILE CB C 46 38.200 38.200 37.172 1.028 17768 1686 1 4 . 1 1 49 49 ILE H H 46 8.160 8.160 8.041 0.119 17768 1687 1 4 . 1 1 50 50 GLY N N 47 116.200 116.200 112.897 3.303 17768 1688 1 4 . 1 1 50 50 GLY CA C 47 44.900 44.900 45.559 -0.659 17768 1689 1 4 . 1 1 50 50 GLY H H 47 8.100 8.100 8.774 -0.674 17768 1690 1 4 . 1 1 51 51 ASP N N 48 118.000 118.000 118.464 -0.464 17768 1691 1 4 . 1 1 51 51 ASP HA H 48 4.490 4.490 5.143 -0.653 17768 1692 1 4 . 1 1 51 51 ASP CA C 48 54.900 54.900 52.966 1.934 17768 1693 1 4 . 1 1 51 51 ASP CB C 48 42.500 42.500 43.946 -1.446 17768 1694 1 4 . 1 1 51 51 ASP H H 48 8.150 8.150 8.285 -0.135 17768 1695 1 4 . 1 1 52 52 GLN N N 49 118.000 118.000 121.506 -3.506 17768 1696 1 4 . 1 1 52 52 GLN HA H 49 4.910 4.910 4.679 0.231 17768 1697 1 4 . 1 1 52 52 GLN CA C 49 55.000 55.000 55.580 -0.579 17768 1698 1 4 . 1 1 52 52 GLN CB C 49 31.100 31.100 30.127 0.973 17768 1699 1 4 . 1 1 52 52 GLN H H 49 8.400 8.400 8.552 -0.152 17768 1700 1 4 . 1 1 53 53 SER N N 50 115.900 115.900 118.067 -2.167 17768 1701 1 4 . 1 1 53 53 SER CA C 50 58.200 58.200 57.992 0.208 17768 1702 1 4 . 1 1 53 53 SER CB C 50 64.700 64.700 64.099 0.601 17768 1703 1 4 . 1 1 53 53 SER H H 50 8.770 8.770 8.624 0.146 17768 1704 1 4 . 1 1 56 56 PRO HA H 53 4.300 4.300 4.296 0.004 17768 1705 1 4 . 1 1 57 57 PHE N N 54 126.200 126.200 121.619 4.581 17768 1706 1 4 . 1 1 57 57 PHE HA H 54 4.860 4.860 4.877 -0.017 17768 1707 1 4 . 1 1 57 57 PHE CA C 54 53.100 53.100 57.051 -3.951 17768 1708 1 4 . 1 1 57 57 PHE CB C 54 40.400 40.400 39.948 0.452 17768 1709 1 4 . 1 1 57 57 PHE H H 54 8.620 8.620 7.673 0.947 17768 1710 1 4 . 1 1 59 59 THR HA H 56 4.910 4.910 4.473 0.437 17768 1711 1 4 . 1 1 60 60 LYS N N 57 123.900 123.900 124.519 -0.619 17768 1712 1 4 . 1 1 60 60 LYS HA H 57 4.670 4.670 4.599 0.071 17768 1713 1 4 . 1 1 60 60 LYS CA C 57 56.900 56.900 54.952 1.948 17768 1714 1 4 . 1 1 60 60 LYS CB C 57 31.400 31.400 31.457 -0.057 17768 1715 1 4 . 1 1 60 60 LYS H H 57 8.760 8.760 8.559 0.201 17768 1716 1 4 . 1 1 61 61 SER N N 58 113.900 113.900 118.631 -4.731 17768 1717 1 4 . 1 1 61 61 SER HA H 58 4.690 4.690 4.294 0.396 17768 1718 1 4 . 1 1 61 61 SER CA C 58 55.000 55.000 59.230 -4.230 17768 1719 1 4 . 1 1 61 61 SER CB C 58 63.000 63.000 62.402 0.598 17768 1720 1 4 . 1 1 61 61 SER H H 58 8.400 8.400 8.427 -0.027 17768 1721 1 4 . 1 1 66 66 ASN N N 63 117.100 117.100 116.823 0.277 17768 1722 1 4 . 1 1 66 66 ASN HA H 63 5.660 5.660 5.311 0.349 17768 1723 1 4 . 1 1 66 66 ASN CA C 63 53.100 53.100 52.491 0.609 17768 1724 1 4 . 1 1 66 66 ASN CB C 63 41.400 41.400 42.771 -1.371 17768 1725 1 4 . 1 1 66 66 ASN H H 63 8.260 8.260 7.915 0.345 17768 1726 1 4 . 1 1 67 67 ILE N N 64 120.300 120.300 119.456 0.844 17768 1727 1 4 . 1 1 67 67 ILE HA H 64 4.620 4.620 4.459 0.161 17768 1728 1 4 . 1 1 67 67 ILE CA C 64 61.300 61.300 61.367 -0.067 17768 1729 1 4 . 1 1 67 67 ILE CB C 64 43.200 43.200 41.313 1.887 17768 1730 1 4 . 1 1 67 67 ILE H H 64 8.910 8.910 8.423 0.487 17768 1731 1 4 . 1 1 68 68 THR N N 65 124.100 124.100 124.159 -0.059 17768 1732 1 4 . 1 1 68 68 THR HA H 65 5.490 5.490 5.039 0.451 17768 1733 1 4 . 1 1 68 68 THR CA C 65 61.900 61.900 61.329 0.571 17768 1734 1 4 . 1 1 68 68 THR CB C 65 70.200 70.200 70.092 0.108 17768 1735 1 4 . 1 1 68 68 THR H H 65 8.940 8.940 8.276 0.664 17768 1736 1 4 . 1 1 69 69 MET N N 66 126.700 126.700 126.951 -0.251 17768 1737 1 4 . 1 1 69 69 MET HA H 66 5.050 5.050 4.813 0.237 17768 1738 1 4 . 1 1 69 69 MET CA C 66 55.100 55.100 54.468 0.632 17768 1739 1 4 . 1 1 69 69 MET CB C 66 38.100 38.100 37.373 0.727 17768 1740 1 4 . 1 1 69 69 MET H H 66 9.200 9.200 9.012 0.188 17768 1741 1 4 . 1 1 70 70 ASP N N 67 123.500 123.500 121.289 2.211 17768 1742 1 4 . 1 1 70 70 ASP HA H 67 5.410 5.410 5.140 0.270 17768 1743 1 4 . 1 1 70 70 ASP CA C 67 53.000 53.000 53.019 -0.019 17768 1744 1 4 . 1 1 70 70 ASP CB C 67 43.500 43.500 45.373 -1.873 17768 1745 1 4 . 1 1 70 70 ASP H H 67 7.720 7.720 8.112 -0.392 17768 1746 1 4 . 1 1 71 71 PHE N N 68 116.900 116.900 118.301 -1.401 17768 1747 1 4 . 1 1 71 71 PHE HA H 68 4.830 4.830 5.097 -0.267 17768 1748 1 4 . 1 1 71 71 PHE CA C 68 57.000 57.000 55.977 1.023 17768 1749 1 4 . 1 1 71 71 PHE CB C 68 43.000 43.000 42.124 0.876 17768 1750 1 4 . 1 1 71 71 PHE H H 68 9.130 9.130 8.697 0.433 17768 1751 1 4 . 1 1 72 72 HIS N N 69 120.400 120.400 121.134 -0.734 17768 1752 1 4 . 1 1 72 72 HIS HA H 69 5.430 5.430 5.023 0.407 17768 1753 1 4 . 1 1 72 72 HIS CA C 69 55.200 55.200 54.340 0.860 17768 1754 1 4 . 1 1 72 72 HIS CB C 69 35.100 35.100 31.082 4.018 17768 1755 1 4 . 1 1 72 72 HIS H H 69 9.350 9.350 9.320 0.030 17768 1756 1 4 . 1 1 73 73 VAL N N 70 124.900 124.900 117.750 7.150 17768 1757 1 4 . 1 1 73 73 VAL HA H 70 4.440 4.440 4.734 -0.294 17768 1758 1 4 . 1 1 73 73 VAL CA C 70 62.000 62.000 59.805 2.195 17768 1759 1 4 . 1 1 73 73 VAL CB C 70 34.300 34.300 32.844 1.456 17768 1760 1 4 . 1 1 73 73 VAL H H 70 9.610 9.610 8.330 1.280 17768 1761 1 4 . 1 1 74 74 TRP N N 71 129.500 129.500 126.265 3.235 17768 1762 1 4 . 1 1 74 74 TRP HA H 71 4.940 4.940 5.125 -0.185 17768 1763 1 4 . 1 1 74 74 TRP CA C 71 55.800 55.800 56.100 -0.300 17768 1764 1 4 . 1 1 74 74 TRP CB C 71 31.000 31.000 32.741 -1.741 17768 1765 1 4 . 1 1 74 74 TRP H H 71 8.790 8.790 8.809 -0.019 17768 1766 1 4 . 1 1 75 75 GLY CA C 72 44.400 44.400 45.515 -1.115 17768 1767 1 4 . 1 1 76 76 GLY N N 73 105.500 105.500 107.025 -1.525 17768 1768 1 4 . 1 1 76 76 GLY CA C 73 44.800 44.800 45.516 -0.716 17768 1769 1 4 . 1 1 76 76 GLY H H 73 8.710 8.710 7.979 0.731 17768 1770 1 4 . 1 1 77 77 THR N N 74 114.200 114.200 113.421 0.779 17768 1771 1 4 . 1 1 77 77 THR HA H 74 4.460 4.460 4.485 -0.025 17768 1772 1 4 . 1 1 77 77 THR CA C 74 62.700 62.700 61.860 0.840 17768 1773 1 4 . 1 1 77 77 THR CB C 74 70.000 70.000 69.759 0.241 17768 1774 1 4 . 1 1 77 77 THR H H 74 9.010 9.010 7.903 1.107 17768 1775 1 4 . 1 1 78 78 THR N N 75 110.800 110.800 116.086 -5.286 17768 1776 1 4 . 1 1 78 78 THR CA C 75 59.100 59.100 60.218 -1.118 17768 1777 1 4 . 1 1 78 78 THR H H 75 7.960 7.960 7.921 0.039 17768 1778 1 4 . 1 1 79 79 ARG CA C 76 60.300 60.300 59.068 1.232 17768 1779 1 4 . 1 1 79 79 ARG CB C 76 29.600 29.600 29.362 0.238 17768 1780 1 4 . 1 1 80 80 ALA N N 77 120.500 120.500 121.173 -0.673 17768 1781 1 4 . 1 1 80 80 ALA HA H 77 4.020 4.020 4.380 -0.360 17768 1782 1 4 . 1 1 80 80 ALA CA C 77 55.400 55.400 54.645 0.756 17768 1783 1 4 . 1 1 80 80 ALA CB C 77 18.700 18.700 18.125 0.575 17768 1784 1 4 . 1 1 80 80 ALA H H 77 8.290 8.290 8.522 -0.232 17768 1785 1 4 . 1 1 81 81 GLU N N 78 118.800 118.800 119.280 -0.480 17768 1786 1 4 . 1 1 81 81 GLU HA H 78 4.040 4.040 4.128 -0.088 17768 1787 1 4 . 1 1 81 81 GLU CA C 78 59.700 59.700 58.484 1.216 17768 1788 1 4 . 1 1 81 81 GLU CB C 78 30.500 30.500 29.224 1.276 17768 1789 1 4 . 1 1 81 81 GLU H H 78 7.930 7.930 7.921 0.009 17768 1790 1 4 . 1 1 82 82 ALA N N 79 119.700 119.700 121.912 -2.212 17768 1791 1 4 . 1 1 82 82 ALA HA H 79 3.880 3.880 4.153 -0.273 17768 1792 1 4 . 1 1 82 82 ALA CA C 79 55.500 55.500 55.128 0.372 17768 1793 1 4 . 1 1 82 82 ALA CB C 79 18.400 18.400 18.339 0.061 17768 1794 1 4 . 1 1 82 82 ALA H H 79 7.470 7.470 7.461 0.009 17768 1795 1 4 . 1 1 83 83 GLN N N 80 120.700 120.700 118.385 2.315 17768 1796 1 4 . 1 1 83 83 GLN HA H 80 3.830 3.830 4.176 -0.346 17768 1797 1 4 . 1 1 83 83 GLN CA C 80 59.200 59.200 58.568 0.632 17768 1798 1 4 . 1 1 83 83 GLN CB C 80 28.700 28.700 28.836 -0.136 17768 1799 1 4 . 1 1 83 83 GLN H H 80 8.690 8.690 8.447 0.243 17768 1800 1 4 . 1 1 84 84 ASP N N 81 123.100 123.100 121.526 1.574 17768 1801 1 4 . 1 1 84 84 ASP HA H 81 4.370 4.370 4.373 -0.003 17768 1802 1 4 . 1 1 84 84 ASP CA C 81 58.500 58.500 57.540 0.960 17768 1803 1 4 . 1 1 84 84 ASP CB C 81 40.300 40.300 40.885 -0.584 17768 1804 1 4 . 1 1 84 84 ASP H H 81 8.480 8.480 8.031 0.449 17768 1805 1 4 . 1 1 85 85 ILE N N 82 119.300 119.300 116.543 2.757 17768 1806 1 4 . 1 1 85 85 ILE HA H 82 3.540 3.540 3.747 -0.207 17768 1807 1 4 . 1 1 85 85 ILE CA C 82 66.700 66.700 64.993 1.707 17768 1808 1 4 . 1 1 85 85 ILE CB C 82 38.500 38.500 37.401 1.099 17768 1809 1 4 . 1 1 85 85 ILE H H 82 8.340 8.340 8.045 0.295 17768 1810 1 4 . 1 1 86 86 SER N N 83 114.800 114.800 117.147 -2.347 17768 1811 1 4 . 1 1 86 86 SER HA H 83 4.560 4.560 4.055 0.505 17768 1812 1 4 . 1 1 86 86 SER CA C 83 63.500 63.500 61.840 1.660 17768 1813 1 4 . 1 1 86 86 SER H H 83 7.880 7.880 7.951 -0.071 17768 1814 1 4 . 1 1 87 87 SER N N 84 117.400 117.400 118.519 -1.119 17768 1815 1 4 . 1 1 87 87 SER HA H 84 4.400 4.400 4.202 0.198 17768 1816 1 4 . 1 1 87 87 SER CA C 84 58.100 58.100 61.756 -3.656 17768 1817 1 4 . 1 1 87 87 SER H H 84 8.320 8.320 8.327 -0.007 17768 1818 1 4 . 1 1 88 88 ARG N N 85 121.100 121.100 120.602 0.498 17768 1819 1 4 . 1 1 88 88 ARG HA H 85 4.090 4.090 4.305 -0.215 17768 1820 1 4 . 1 1 88 88 ARG CA C 85 58.700 58.700 57.501 1.199 17768 1821 1 4 . 1 1 88 88 ARG H H 85 7.780 7.780 8.502 -0.722 17768 1822 1 4 . 1 1 89 89 VAL N N 86 121.200 121.200 121.075 0.125 17768 1823 1 4 . 1 1 89 89 VAL HA H 86 3.360 3.360 3.688 -0.328 17768 1824 1 4 . 1 1 89 89 VAL CA C 86 67.500 67.500 66.338 1.161 17768 1825 1 4 . 1 1 89 89 VAL CB C 86 31.000 31.000 31.766 -0.766 17768 1826 1 4 . 1 1 89 89 VAL H H 86 8.190 8.190 8.457 -0.267 17768 1827 1 4 . 1 1 90 90 LEU N N 87 117.500 117.500 120.337 -2.837 17768 1828 1 4 . 1 1 90 90 LEU HA H 87 3.690 3.690 3.953 -0.263 17768 1829 1 4 . 1 1 90 90 LEU CA C 87 58.300 58.300 58.368 -0.068 17768 1830 1 4 . 1 1 90 90 LEU CB C 87 41.300 41.300 41.440 -0.140 17768 1831 1 4 . 1 1 90 90 LEU H H 87 7.330 7.330 8.241 -0.911 17768 1832 1 4 . 1 1 91 91 GLU N N 88 118.500 118.500 119.595 -1.095 17768 1833 1 4 . 1 1 91 91 GLU HA H 88 3.620 3.620 3.877 -0.257 17768 1834 1 4 . 1 1 91 91 GLU CA C 88 59.100 59.100 59.008 0.092 17768 1835 1 4 . 1 1 91 91 GLU CB C 88 30.600 30.600 29.466 1.134 17768 1836 1 4 . 1 1 91 91 GLU H H 88 7.810 7.810 8.059 -0.249 17768 1837 1 4 . 1 1 92 92 ALA N N 89 121.800 121.800 121.326 0.474 17768 1838 1 4 . 1 1 92 92 ALA HA H 89 3.060 3.060 3.919 -0.859 17768 1839 1 4 . 1 1 92 92 ALA CA C 89 54.400 54.400 54.801 -0.401 17768 1840 1 4 . 1 1 92 92 ALA CB C 89 20.200 20.200 18.984 1.216 17768 1841 1 4 . 1 1 92 92 ALA H H 89 7.820 7.820 7.712 0.108 17768 1842 1 4 . 1 1 93 93 LEU N N 90 113.600 113.600 118.425 -4.825 17768 1843 1 4 . 1 1 93 93 LEU HA H 90 4.020 4.020 4.371 -0.351 17768 1844 1 4 . 1 1 93 93 LEU CA C 90 57.200 57.200 57.938 -0.738 17768 1845 1 4 . 1 1 93 93 LEU CB C 90 43.700 43.700 42.323 1.377 17768 1846 1 4 . 1 1 93 93 LEU H H 90 7.570 7.570 7.962 -0.392 17768 1847 1 4 . 1 1 94 94 THR N N 91 102.400 102.400 110.014 -7.614 17768 1848 1 4 . 1 1 94 94 THR HA H 91 4.510 4.510 4.437 0.073 17768 1849 1 4 . 1 1 94 94 THR CA C 91 61.500 61.500 62.861 -1.361 17768 1850 1 4 . 1 1 94 94 THR CB C 91 71.300 71.300 68.754 2.546 17768 1851 1 4 . 1 1 94 94 THR H H 91 7.280 7.280 7.691 -0.411 17768 1852 1 4 . 1 1 95 95 TYR N N 92 123.600 123.600 124.482 -0.882 17768 1853 1 4 . 1 1 95 95 TYR HA H 92 4.330 4.330 4.352 -0.022 17768 1854 1 4 . 1 1 95 95 TYR CA C 92 59.700 59.700 59.401 0.298 17768 1855 1 4 . 1 1 95 95 TYR CB C 92 37.600 37.600 39.261 -1.661 17768 1856 1 4 . 1 1 95 95 TYR H H 92 7.900 7.900 7.883 0.017 17768 1857 1 4 . 1 1 96 96 LYS N N 93 117.500 117.500 119.934 -2.434 17768 1858 1 4 . 1 1 96 96 LYS HA H 93 4.550 4.550 4.519 0.031 17768 1859 1 4 . 1 1 96 96 LYS CA C 93 53.700 53.700 52.741 0.959 17768 1860 1 4 . 1 1 96 96 LYS CB C 93 33.500 33.500 33.291 0.209 17768 1861 1 4 . 1 1 96 96 LYS H H 93 7.000 7.000 7.477 -0.477 17768 1862 1 4 . 1 1 97 97 PRO HA H 94 4.370 4.370 4.410 -0.040 17768 1863 1 4 . 1 1 97 97 PRO CA C 94 63.600 63.600 62.064 1.536 17768 1864 1 4 . 1 1 97 97 PRO CB C 94 32.700 32.700 32.631 0.069 17768 1865 1 4 . 1 1 98 98 LEU N N 95 125.400 125.400 122.723 2.677 17768 1866 1 4 . 1 1 98 98 LEU HA H 95 4.620 4.620 4.428 0.192 17768 1867 1 4 . 1 1 98 98 LEU CA C 95 53.800 53.800 54.836 -1.036 17768 1868 1 4 . 1 1 98 98 LEU CB C 95 43.600 43.600 39.594 4.006 17768 1869 1 4 . 1 1 98 98 LEU H H 95 8.380 8.380 8.726 -0.346 17768 1870 1 4 . 1 1 99 99 MET N N 96 123.100 123.100 122.797 0.303 17768 1871 1 4 . 1 1 99 99 MET HA H 96 5.480 5.480 5.142 0.338 17768 1872 1 4 . 1 1 99 99 MET CA C 96 55.200 55.200 54.739 0.461 17768 1873 1 4 . 1 1 99 99 MET CB C 96 37.200 37.200 36.964 0.236 17768 1874 1 4 . 1 1 99 99 MET H H 96 8.480 8.480 8.325 0.155 17768 1875 1 4 . 1 1 100 100 PHE N N 97 122.900 122.900 125.471 -2.571 17768 1876 1 4 . 1 1 100 100 PHE HA H 97 4.390 4.390 4.915 -0.525 17768 1877 1 4 . 1 1 100 100 PHE CA C 97 60.300 60.300 58.220 2.080 17768 1878 1 4 . 1 1 100 100 PHE CB C 97 43.100 43.100 41.441 1.659 17768 1879 1 4 . 1 1 100 100 PHE H H 97 8.640 8.640 9.070 -0.430 17768 1880 1 4 . 1 1 101 101 GLU N N 98 125.300 125.300 124.485 0.815 17768 1881 1 4 . 1 1 101 101 GLU HA H 98 3.430 3.430 3.656 -0.226 17768 1882 1 4 . 1 1 101 101 GLU CA C 98 58.200 58.200 58.086 0.114 17768 1883 1 4 . 1 1 101 101 GLU CB C 98 28.400 28.400 28.183 0.217 17768 1884 1 4 . 1 1 101 101 GLU H H 98 8.640 8.640 8.578 0.062 17768 1885 1 4 . 1 1 102 102 GLY N N 99 107.100 107.100 108.407 -1.307 17768 1886 1 4 . 1 1 102 102 GLY CA C 99 45.700 45.700 44.492 1.208 17768 1887 1 4 . 1 1 102 102 GLY H H 99 8.250 8.250 7.815 0.435 17768 1888 1 4 . 1 1 103 103 PHE N N 100 120.200 120.200 119.695 0.505 17768 1889 1 4 . 1 1 103 103 PHE HA H 100 4.730 4.730 4.588 0.142 17768 1890 1 4 . 1 1 103 103 PHE CA C 100 57.900 57.900 56.026 1.874 17768 1891 1 4 . 1 1 103 103 PHE CB C 100 43.000 43.000 41.170 1.830 17768 1892 1 4 . 1 1 103 103 PHE H H 100 8.310 8.310 7.314 0.996 17768 1893 1 4 . 1 1 104 104 THR N N 101 116.100 116.100 118.776 -2.676 17768 1894 1 4 . 1 1 104 104 THR HA H 101 4.970 4.970 4.813 0.157 17768 1895 1 4 . 1 1 104 104 THR CA C 101 61.900 61.900 61.536 0.364 17768 1896 1 4 . 1 1 104 104 THR CB C 101 71.400 71.400 70.950 0.450 17768 1897 1 4 . 1 1 104 104 THR H H 101 8.250 8.250 8.348 -0.098 17768 1898 1 4 . 1 1 105 105 PHE N N 102 123.200 123.200 125.364 -2.164 17768 1899 1 4 . 1 1 105 105 PHE HA H 102 5.610 5.610 5.098 0.512 17768 1900 1 4 . 1 1 105 105 PHE CA C 102 55.600 55.600 55.568 0.032 17768 1901 1 4 . 1 1 105 105 PHE CB C 102 42.600 42.600 41.174 1.426 17768 1902 1 4 . 1 1 105 105 PHE H H 102 8.840 8.840 8.259 0.581 17768 1903 1 4 . 1 1 106 106 VAL N N 103 120.000 120.000 122.777 -2.777 17768 1904 1 4 . 1 1 106 106 VAL HA H 103 4.500 4.500 4.451 0.049 17768 1905 1 4 . 1 1 106 106 VAL CA C 103 61.200 61.200 61.063 0.137 17768 1906 1 4 . 1 1 106 106 VAL CB C 103 35.200 35.200 34.623 0.577 17768 1907 1 4 . 1 1 106 106 VAL H H 103 8.460 8.460 9.297 -0.837 17768 1908 1 4 . 1 1 107 107 ALA N N 104 130.400 130.400 130.252 0.148 17768 1909 1 4 . 1 1 107 107 ALA HA H 104 3.840 3.840 4.673 -0.833 17768 1910 1 4 . 1 1 107 107 ALA CA C 104 52.400 52.400 51.546 0.854 17768 1911 1 4 . 1 1 107 107 ALA CB C 104 17.800 17.800 19.912 -2.112 17768 1912 1 4 . 1 1 107 107 ALA H H 104 9.210 9.210 8.707 0.503 17768 1913 1 4 . 1 1 108 108 LYS N N 105 127.100 127.100 125.186 1.914 17768 1914 1 4 . 1 1 108 108 LYS HA H 105 4.230 4.230 4.530 -0.300 17768 1915 1 4 . 1 1 108 108 LYS CA C 105 56.200 56.200 54.597 1.603 17768 1916 1 4 . 1 1 108 108 LYS H H 105 8.670 8.670 8.493 0.177 17768 1917 1 4 . 1 1 115 115 VAL HA H 112 4.500 4.500 4.339 0.161 17768 1918 1 4 . 1 1 115 115 VAL CA C 112 62.200 62.200 61.786 0.414 17768 1919 1 4 . 1 1 115 115 VAL CB C 112 33.500 33.500 32.928 0.572 17768 1920 1 4 . 1 1 116 116 ILE N N 113 125.200 125.200 128.560 -3.360 17768 1921 1 4 . 1 1 116 116 ILE HA H 113 4.520 4.520 4.429 0.091 17768 1922 1 4 . 1 1 116 116 ILE CA C 113 59.900 59.900 60.432 -0.532 17768 1923 1 4 . 1 1 116 116 ILE CB C 113 41.700 41.700 40.931 0.769 17768 1924 1 4 . 1 1 116 116 ILE H H 113 8.760 8.760 8.103 0.657 17768 1925 1 4 . 1 1 117 117 THR N N 114 119.000 119.000 120.735 -1.735 17768 1926 1 4 . 1 1 117 117 THR HA H 114 4.560 4.560 4.609 -0.049 17768 1927 1 4 . 1 1 117 117 THR CA C 114 62.300 62.300 61.102 1.198 17768 1928 1 4 . 1 1 117 117 THR CB C 114 69.400 69.400 69.263 0.137 17768 1929 1 4 . 1 1 117 117 THR H H 114 8.380 8.380 8.267 0.113 17768 1930 1 4 . 1 1 118 118 ASP N N 115 126.200 126.200 127.007 -0.807 17768 1931 1 4 . 1 1 118 118 ASP HA H 115 4.650 4.650 4.928 -0.278 17768 1932 1 4 . 1 1 118 118 ASP CA C 115 54.500 54.500 53.951 0.549 17768 1933 1 4 . 1 1 118 118 ASP CB C 115 43.300 43.300 42.307 0.993 17768 1934 1 4 . 1 1 118 118 ASP H H 115 8.920 8.920 8.670 0.250 17768 1935 1 4 . 1 1 119 119 THR HA H 116 3.990 3.990 4.222 -0.232 17768 1936 1 4 . 1 1 119 119 THR CA C 116 64.800 64.800 63.861 0.939 17768 1937 1 4 . 1 1 119 119 THR CB C 116 69.200 69.200 69.336 -0.136 17768 1938 1 4 . 1 1 120 120 ASP N N 117 120.500 120.500 120.037 0.463 17768 1939 1 4 . 1 1 120 120 ASP CA C 117 54.800 54.800 53.507 1.293 17768 1940 1 4 . 1 1 120 120 ASP CB C 117 39.700 39.700 41.036 -1.336 17768 1941 1 4 . 1 1 120 120 ASP H H 117 8.360 8.360 8.211 0.149 17768 1942 1 4 . 1 1 121 121 GLY N N 118 108.600 108.600 107.604 0.996 17768 1943 1 4 . 1 1 121 121 GLY CA C 118 45.800 45.800 45.227 0.573 17768 1944 1 4 . 1 1 121 121 GLY H H 118 8.310 8.310 8.242 0.068 17768 1945 1 4 . 1 1 122 122 VAL N N 119 118.600 118.600 118.640 -0.040 17768 1946 1 4 . 1 1 122 122 VAL HA H 119 4.200 4.200 4.234 -0.035 17768 1947 1 4 . 1 1 122 122 VAL CA C 119 63.200 63.200 60.764 2.437 17768 1948 1 4 . 1 1 122 122 VAL CB C 119 36.000 36.000 33.075 2.925 17768 1949 1 4 . 1 1 122 122 VAL H H 119 8.500 8.500 7.427 1.073 17768 1950 1 4 . 1 1 123 123 THR N N 120 123.300 123.300 117.607 5.693 17768 1951 1 4 . 1 1 123 123 THR HA H 120 4.030 4.030 4.293 -0.263 17768 1952 1 4 . 1 1 123 123 THR CA C 120 64.800 64.800 63.316 1.484 17768 1953 1 4 . 1 1 123 123 THR CB C 120 68.400 68.400 69.834 -1.434 17768 1954 1 4 . 1 1 123 123 THR H H 120 9.700 9.700 8.422 1.278 17768 1955 1 4 . 1 1 124 124 LYS N N 121 125.500 125.500 128.105 -2.605 17768 1956 1 4 . 1 1 124 124 LYS HA H 121 4.550 4.550 4.718 -0.168 17768 1957 1 4 . 1 1 124 124 LYS CA C 121 54.300 54.300 54.982 -0.682 17768 1958 1 4 . 1 1 124 124 LYS H H 121 8.650 8.650 8.385 0.265 17768 1959 1 4 . 1 1 125 125 HIS N N 122 121.400 121.400 120.342 1.058 17768 1960 1 4 . 1 1 125 125 HIS HA H 122 5.080 5.080 4.952 0.128 17768 1961 1 4 . 1 1 125 125 HIS CA C 122 51.600 51.600 54.511 -2.911 17768 1962 1 4 . 1 1 125 125 HIS CB C 122 31.600 31.600 30.174 1.427 17768 1963 1 4 . 1 1 125 125 HIS H H 122 8.580 8.580 8.379 0.201 17768 1964 1 4 . 1 1 126 126 GLY N N 123 114.000 114.000 111.489 2.511 17768 1965 1 4 . 1 1 126 126 GLY CA C 123 44.200 44.200 44.189 0.011 17768 1966 1 4 . 1 1 126 126 GLY H H 123 10.010 10.010 8.412 1.598 17768 1967 1 4 . 1 1 127 127 ILE N N 124 124.000 124.000 125.962 -1.962 17768 1968 1 4 . 1 1 127 127 ILE HA H 124 4.480 4.480 4.730 -0.250 17768 1969 1 4 . 1 1 127 127 ILE CA C 124 60.700 60.700 58.760 1.940 17768 1970 1 4 . 1 1 127 127 ILE CB C 124 41.100 41.100 40.163 0.938 17768 1971 1 4 . 1 1 127 127 ILE H H 124 8.740 8.740 8.476 0.264 17768 1972 1 4 . 1 1 128 128 ILE N N 125 126.200 126.200 127.835 -1.635 17768 1973 1 4 . 1 1 128 128 ILE HA H 125 4.780 4.780 4.350 0.430 17768 1974 1 4 . 1 1 128 128 ILE CA C 125 60.100 60.100 60.025 0.075 17768 1975 1 4 . 1 1 128 128 ILE CB C 125 41.800 41.800 40.895 0.905 17768 1976 1 4 . 1 1 128 128 ILE H H 125 8.640 8.640 8.853 -0.213 17768 1977 1 4 . 1 1 129 129 LYS N N 126 126.300 126.300 128.230 -1.930 17768 1978 1 4 . 1 1 129 129 LYS HA H 126 5.410 5.410 4.739 0.671 17768 1979 1 4 . 1 1 129 129 LYS CA C 126 55.600 55.600 54.435 1.165 17768 1980 1 4 . 1 1 129 129 LYS CB C 126 36.100 36.100 34.748 1.352 17768 1981 1 4 . 1 1 129 129 LYS H H 126 8.990 8.990 8.488 0.502 17768 1982 1 4 . 1 1 130 130 VAL N N 127 126.300 126.300 124.861 1.439 17768 1983 1 4 . 1 1 130 130 VAL HA H 127 4.560 4.560 4.329 0.231 17768 1984 1 4 . 1 1 130 130 VAL CA C 127 61.100 61.100 59.368 1.732 17768 1985 1 4 . 1 1 130 130 VAL CB C 127 36.000 36.000 35.638 0.362 17768 1986 1 4 . 1 1 130 130 VAL H H 127 8.880 8.880 8.907 -0.027 17768 1987 1 4 . 1 1 131 131 ARG N N 128 126.600 126.600 126.472 0.128 17768 1988 1 4 . 1 1 131 131 ARG HA H 128 4.960 4.960 4.881 0.079 17768 1989 1 4 . 1 1 131 131 ARG CA C 128 55.600 55.600 54.825 0.775 17768 1990 1 4 . 1 1 131 131 ARG CB C 128 32.600 32.600 32.651 -0.051 17768 1991 1 4 . 1 1 131 131 ARG H H 128 8.720 8.720 8.293 0.427 17768 1992 1 4 . 1 1 132 132 PHE N N 129 125.700 125.700 122.085 3.615 17768 1993 1 4 . 1 1 132 132 PHE HA H 129 5.610 5.610 5.576 0.034 17768 1994 1 4 . 1 1 132 132 PHE CA C 129 56.600 56.600 56.146 0.454 17768 1995 1 4 . 1 1 132 132 PHE CB C 129 42.400 42.400 42.906 -0.506 17768 1996 1 4 . 1 1 132 132 PHE H H 129 9.720 9.720 9.235 0.485 17768 1997 1 4 . 1 1 133 133 THR N N 130 114.700 114.700 116.831 -2.131 17768 1998 1 4 . 1 1 133 133 THR HA H 130 5.070 5.070 5.020 0.050 17768 1999 1 4 . 1 1 133 133 THR CA C 130 61.800 61.800 62.184 -0.383 17768 2000 1 4 . 1 1 133 133 THR CB C 130 71.100 71.100 72.689 -1.589 17768 2001 1 4 . 1 1 133 133 THR H H 130 9.100 9.100 9.321 -0.221 17768 2002 1 4 . 1 1 134 134 ILE N N 131 123.000 123.000 126.401 -3.401 17768 2003 1 4 . 1 1 134 134 ILE CA C 131 61.400 61.400 58.696 2.704 17768 2004 1 4 . 1 1 134 134 ILE H H 131 8.400 8.400 8.569 -0.169 17768 2005 1 5 . 1 1 6 6 TRP HA H 3 4.240 4.240 4.426 -0.186 17768 2006 1 5 . 1 1 6 6 TRP CB C 3 29.900 29.900 27.290 2.610 17768 2007 1 5 . 1 1 8 8 LEU CA C 5 57.800 57.800 57.225 0.575 17768 2008 1 5 . 1 1 8 8 LEU CB C 5 39.700 39.700 41.528 -1.828 17768 2009 1 5 . 1 1 9 9 ALA N N 6 122.500 122.500 121.547 0.953 17768 2010 1 5 . 1 1 9 9 ALA HA H 6 2.980 2.980 3.953 -0.973 17768 2011 1 5 . 1 1 9 9 ALA CA C 6 54.700 54.700 54.439 0.261 17768 2012 1 5 . 1 1 9 9 ALA CB C 6 18.800 18.800 17.814 0.986 17768 2013 1 5 . 1 1 9 9 ALA H H 6 8.150 8.150 8.180 -0.030 17768 2014 1 5 . 1 1 10 10 SER N N 7 112.300 112.300 114.736 -2.436 17768 2015 1 5 . 1 1 10 10 SER HA H 7 3.660 3.660 4.116 -0.456 17768 2016 1 5 . 1 1 10 10 SER CA C 7 62.300 62.300 61.486 0.814 17768 2017 1 5 . 1 1 10 10 SER H H 7 7.910 7.910 7.783 0.127 17768 2018 1 5 . 1 1 11 11 ARG N N 8 122.300 122.300 121.035 1.265 17768 2019 1 5 . 1 1 11 11 ARG HA H 8 3.950 3.950 4.056 -0.106 17768 2020 1 5 . 1 1 11 11 ARG CA C 8 58.600 58.600 57.669 0.931 17768 2021 1 5 . 1 1 11 11 ARG CB C 8 29.800 29.800 29.815 -0.015 17768 2022 1 5 . 1 1 11 11 ARG H H 8 7.390 7.390 7.377 0.013 17768 2023 1 5 . 1 1 12 12 ALA N N 9 121.500 121.500 122.151 -0.651 17768 2024 1 5 . 1 1 12 12 ALA HA H 9 3.870 3.870 3.727 0.143 17768 2025 1 5 . 1 1 12 12 ALA CA C 9 55.000 55.000 54.236 0.764 17768 2026 1 5 . 1 1 12 12 ALA CB C 9 19.200 19.200 16.865 2.335 17768 2027 1 5 . 1 1 12 12 ALA H H 9 7.720 7.720 7.986 -0.266 17768 2028 1 5 . 1 1 13 13 LEU N N 10 119.000 119.000 118.729 0.271 17768 2029 1 5 . 1 1 13 13 LEU HA H 10 2.910 2.910 3.856 -0.946 17768 2030 1 5 . 1 1 13 13 LEU CA C 10 57.600 57.600 57.504 0.096 17768 2031 1 5 . 1 1 13 13 LEU CB C 10 40.000 40.000 40.390 -0.390 17768 2032 1 5 . 1 1 13 13 LEU H H 10 7.940 7.940 7.160 0.780 17768 2033 1 5 . 1 1 14 14 GLN N N 11 119.300 119.300 118.058 1.242 17768 2034 1 5 . 1 1 14 14 GLN HA H 11 3.350 3.350 3.830 -0.480 17768 2035 1 5 . 1 1 14 14 GLN CA C 11 60.700 60.700 58.808 1.892 17768 2036 1 5 . 1 1 14 14 GLN CB C 11 28.000 28.000 28.094 -0.094 17768 2037 1 5 . 1 1 14 14 GLN H H 11 7.390 7.390 7.888 -0.498 17768 2038 1 5 . 1 1 15 15 LYS N N 12 116.200 116.200 120.199 -3.999 17768 2039 1 5 . 1 1 15 15 LYS HA H 12 3.620 3.620 4.035 -0.415 17768 2040 1 5 . 1 1 15 15 LYS CA C 12 58.300 58.300 59.096 -0.796 17768 2041 1 5 . 1 1 15 15 LYS CB C 12 31.800 31.800 32.070 -0.270 17768 2042 1 5 . 1 1 15 15 LYS H H 12 7.470 7.470 7.524 -0.054 17768 2043 1 5 . 1 1 16 16 ALA N N 13 121.700 121.700 121.786 -0.086 17768 2044 1 5 . 1 1 16 16 ALA HA H 13 4.170 4.170 4.235 -0.065 17768 2045 1 5 . 1 1 16 16 ALA CA C 13 55.400 55.400 55.137 0.263 17768 2046 1 5 . 1 1 16 16 ALA CB C 13 19.600 19.600 18.216 1.383 17768 2047 1 5 . 1 1 16 16 ALA H H 13 8.560 8.560 7.737 0.823 17768 2048 1 5 . 1 1 17 17 THR N N 14 108.700 108.700 114.362 -5.662 17768 2049 1 5 . 1 1 17 17 THR HA H 14 3.650 3.650 4.152 -0.502 17768 2050 1 5 . 1 1 17 17 THR CA C 14 66.500 66.500 65.909 0.591 17768 2051 1 5 . 1 1 17 17 THR CB C 14 69.300 69.300 68.755 0.545 17768 2052 1 5 . 1 1 17 17 THR H H 14 8.210 8.210 8.136 0.074 17768 2053 1 5 . 1 1 18 18 VAL N N 15 122.600 122.600 121.407 1.193 17768 2054 1 5 . 1 1 18 18 VAL HA H 15 3.400 3.400 3.842 -0.442 17768 2055 1 5 . 1 1 18 18 VAL CA C 15 68.400 68.400 66.742 1.658 17768 2056 1 5 . 1 1 18 18 VAL CB C 15 31.500 31.500 31.208 0.292 17768 2057 1 5 . 1 1 18 18 VAL H H 15 7.570 7.570 8.098 -0.528 17768 2058 1 5 . 1 1 19 19 GLU N N 16 117.400 117.400 120.418 -3.018 17768 2059 1 5 . 1 1 19 19 GLU HA H 16 4.170 4.170 4.077 0.093 17768 2060 1 5 . 1 1 19 19 GLU CA C 16 59.700 59.700 59.645 0.055 17768 2061 1 5 . 1 1 19 19 GLU CB C 16 29.200 29.200 29.493 -0.293 17768 2062 1 5 . 1 1 19 19 GLU H H 16 7.560 7.560 8.346 -0.786 17768 2063 1 5 . 1 1 20 20 ASN N N 17 120.900 120.900 119.260 1.640 17768 2064 1 5 . 1 1 20 20 ASN HA H 17 4.230 4.230 4.647 -0.417 17768 2065 1 5 . 1 1 20 20 ASN CA C 17 57.200 57.200 56.565 0.635 17768 2066 1 5 . 1 1 20 20 ASN CB C 17 37.900 37.900 38.754 -0.854 17768 2067 1 5 . 1 1 20 20 ASN H H 17 8.150 8.150 8.146 0.004 17768 2068 1 5 . 1 1 21 21 LEU N N 18 119.500 119.500 118.794 0.706 17768 2069 1 5 . 1 1 21 21 LEU HA H 18 3.920 3.920 4.294 -0.374 17768 2070 1 5 . 1 1 21 21 LEU CA C 18 60.100 60.100 57.786 2.314 17768 2071 1 5 . 1 1 21 21 LEU CB C 18 42.600 42.600 41.740 0.860 17768 2072 1 5 . 1 1 21 21 LEU H H 18 8.500 8.500 8.314 0.186 17768 2073 1 5 . 1 1 22 22 GLU N N 19 112.100 112.100 116.224 -4.124 17768 2074 1 5 . 1 1 22 22 GLU HA H 19 4.600 4.600 4.248 0.352 17768 2075 1 5 . 1 1 22 22 GLU CA C 19 58.700 58.700 57.798 0.902 17768 2076 1 5 . 1 1 22 22 GLU CB C 19 30.200 30.200 29.844 0.356 17768 2077 1 5 . 1 1 22 22 GLU H H 19 8.450 8.450 8.077 0.373 17768 2078 1 5 . 1 1 23 23 SER N N 20 110.300 110.300 115.446 -5.146 17768 2079 1 5 . 1 1 23 23 SER HA H 20 4.490 4.490 4.462 0.028 17768 2080 1 5 . 1 1 23 23 SER CA C 20 58.600 58.600 60.621 -2.021 17768 2081 1 5 . 1 1 23 23 SER H H 20 7.570 7.570 7.736 -0.166 17768 2082 1 5 . 1 1 24 24 TYR N N 21 125.300 125.300 124.685 0.615 17768 2083 1 5 . 1 1 24 24 TYR HA H 21 4.580 4.580 4.035 0.545 17768 2084 1 5 . 1 1 24 24 TYR CA C 21 57.700 57.700 55.919 1.781 17768 2085 1 5 . 1 1 24 24 TYR CB C 21 37.400 37.400 37.627 -0.227 17768 2086 1 5 . 1 1 24 24 TYR H H 21 7.560 7.560 7.983 -0.423 17768 2087 1 5 . 1 1 25 25 GLN N N 22 130.000 130.000 127.464 2.536 17768 2088 1 5 . 1 1 25 25 GLN HA H 22 3.850 3.850 3.873 -0.023 17768 2089 1 5 . 1 1 25 25 GLN CA C 22 60.800 60.800 59.622 1.178 17768 2090 1 5 . 1 1 25 25 GLN CB C 22 26.300 26.300 26.012 0.288 17768 2091 1 5 . 1 1 25 25 GLN H H 22 8.710 8.710 7.896 0.814 17768 2092 1 5 . 1 1 26 26 PRO HA H 23 4.010 4.010 4.121 -0.111 17768 2093 1 5 . 1 1 27 27 LEU N N 24 112.400 112.400 118.294 -5.894 17768 2094 1 5 . 1 1 27 27 LEU HA H 24 4.210 4.210 3.918 0.292 17768 2095 1 5 . 1 1 27 27 LEU CA C 24 57.300 57.300 58.146 -0.846 17768 2096 1 5 . 1 1 27 27 LEU CB C 24 43.100 43.100 41.648 1.452 17768 2097 1 5 . 1 1 27 27 LEU H H 24 6.720 6.720 7.931 -1.211 17768 2098 1 5 . 1 1 28 28 MET N N 25 116.900 116.900 114.337 2.563 17768 2099 1 5 . 1 1 28 28 MET HA H 25 4.510 4.510 4.407 0.103 17768 2100 1 5 . 1 1 28 28 MET CA C 25 55.900 55.900 58.144 -2.244 17768 2101 1 5 . 1 1 28 28 MET CB C 25 29.100 29.100 32.032 -2.932 17768 2102 1 5 . 1 1 28 28 MET H H 25 7.620 7.620 7.787 -0.167 17768 2103 1 5 . 1 1 29 29 GLU N N 26 116.100 116.100 118.477 -2.377 17768 2104 1 5 . 1 1 29 29 GLU HA H 26 4.140 4.140 4.239 -0.099 17768 2105 1 5 . 1 1 29 29 GLU CA C 26 58.400 58.400 57.856 0.544 17768 2106 1 5 . 1 1 29 29 GLU CB C 26 30.300 30.300 29.402 0.898 17768 2107 1 5 . 1 1 29 29 GLU H H 26 8.060 8.060 7.746 0.314 17768 2108 1 5 . 1 1 30 30 MET N N 27 115.100 115.100 117.366 -2.266 17768 2109 1 5 . 1 1 30 30 MET HA H 27 4.450 4.450 4.492 -0.042 17768 2110 1 5 . 1 1 30 30 MET CA C 27 57.000 57.000 56.273 0.727 17768 2111 1 5 . 1 1 30 30 MET CB C 27 36.500 36.500 34.844 1.656 17768 2112 1 5 . 1 1 30 30 MET H H 27 7.920 7.920 7.707 0.213 17768 2113 1 5 . 1 1 31 31 VAL N N 28 107.100 107.100 116.501 -9.401 17768 2114 1 5 . 1 1 31 31 VAL HA H 28 4.710 4.710 4.578 0.132 17768 2115 1 5 . 1 1 31 31 VAL CA C 28 58.600 58.600 59.518 -0.918 17768 2116 1 5 . 1 1 31 31 VAL CB C 28 36.500 36.500 34.959 1.541 17768 2117 1 5 . 1 1 31 31 VAL H H 28 7.180 7.180 8.033 -0.853 17768 2118 1 5 . 1 1 32 32 ASN N N 29 115.300 115.300 123.414 -8.114 17768 2119 1 5 . 1 1 32 32 ASN HA H 29 4.700 4.700 4.802 -0.102 17768 2120 1 5 . 1 1 32 32 ASN CA C 29 55.800 55.800 53.611 2.189 17768 2121 1 5 . 1 1 32 32 ASN CB C 29 40.400 40.400 39.717 0.684 17768 2122 1 5 . 1 1 32 32 ASN H H 29 8.670 8.670 8.543 0.127 17768 2123 1 5 . 1 1 33 33 GLN N N 30 108.900 108.900 118.088 -9.188 17768 2124 1 5 . 1 1 33 33 GLN HA H 30 4.620 4.620 4.571 0.049 17768 2125 1 5 . 1 1 33 33 GLN CA C 30 55.600 55.600 54.602 0.998 17768 2126 1 5 . 1 1 33 33 GLN CB C 30 30.400 30.400 29.568 0.832 17768 2127 1 5 . 1 1 33 33 GLN H H 30 7.190 7.190 8.206 -1.016 17768 2128 1 5 . 1 1 34 34 VAL N N 31 122.000 122.000 121.332 0.668 17768 2129 1 5 . 1 1 34 34 VAL HA H 31 4.910 4.910 4.774 0.136 17768 2130 1 5 . 1 1 34 34 VAL CA C 31 62.600 62.600 61.727 0.873 17768 2131 1 5 . 1 1 34 34 VAL CB C 31 33.800 33.800 32.149 1.651 17768 2132 1 5 . 1 1 34 34 VAL H H 31 8.860 8.860 8.104 0.756 17768 2133 1 5 . 1 1 35 35 THR N N 32 119.200 119.200 122.842 -3.642 17768 2134 1 5 . 1 1 35 35 THR HA H 32 4.900 4.900 4.722 0.178 17768 2135 1 5 . 1 1 35 35 THR CA C 32 59.100 59.100 60.253 -1.153 17768 2136 1 5 . 1 1 35 35 THR CB C 32 70.100 70.100 70.710 -0.610 17768 2137 1 5 . 1 1 35 35 THR H H 32 8.910 8.910 8.791 0.119 17768 2138 1 5 . 1 1 36 36 GLU H H 33 8.200 8.200 8.904 -0.704 17768 2139 1 5 . 1 1 38 38 PRO HA H 35 4.120 4.120 4.434 -0.314 17768 2140 1 5 . 1 1 39 39 GLY N N 36 111.100 111.100 111.025 0.075 17768 2141 1 5 . 1 1 39 39 GLY CA C 36 44.700 44.700 45.940 -1.240 17768 2142 1 5 . 1 1 39 39 GLY H H 36 8.570 8.570 8.381 0.189 17768 2143 1 5 . 1 1 40 40 LYS HA H 37 3.820 3.820 3.077 0.743 17768 2144 1 5 . 1 1 40 40 LYS CA C 37 58.800 58.800 57.079 1.721 17768 2145 1 5 . 1 1 40 40 LYS CB C 37 32.600 32.600 31.090 1.510 17768 2146 1 5 . 1 1 40 40 LYS H H 37 7.070 7.070 8.000 -0.930 17768 2147 1 5 . 1 1 41 41 ASP N N 38 116.100 116.100 116.201 -0.101 17768 2148 1 5 . 1 1 41 41 ASP HA H 38 4.570 4.570 4.566 0.004 17768 2149 1 5 . 1 1 41 41 ASP CA C 38 53.500 53.500 53.608 -0.108 17768 2150 1 5 . 1 1 41 41 ASP CB C 38 40.800 40.800 39.750 1.050 17768 2151 1 5 . 1 1 41 41 ASP H H 38 8.250 8.250 8.368 -0.118 17768 2152 1 5 . 1 1 42 42 ASP N N 39 123.300 123.300 121.575 1.725 17768 2153 1 5 . 1 1 42 42 ASP HA H 39 4.450 4.450 5.075 -0.625 17768 2154 1 5 . 1 1 42 42 ASP CA C 39 53.500 53.500 52.185 1.315 17768 2155 1 5 . 1 1 42 42 ASP CB C 39 39.300 39.300 41.904 -2.604 17768 2156 1 5 . 1 1 42 42 ASP H H 39 7.070 7.070 7.301 -0.231 17768 2157 1 5 . 1 1 43 43 PRO HA H 40 4.300 4.300 4.669 -0.369 17768 2158 1 5 . 1 1 43 43 PRO CA C 40 62.500 62.500 63.270 -0.770 17768 2159 1 5 . 1 1 43 43 PRO CB C 40 32.100 32.100 32.531 -0.431 17768 2160 1 5 . 1 1 44 44 TYR N N 41 122.700 122.700 120.017 2.683 17768 2161 1 5 . 1 1 44 44 TYR HA H 41 4.600 4.600 4.676 -0.076 17768 2162 1 5 . 1 1 44 44 TYR CA C 41 55.100 55.100 55.760 -0.659 17768 2163 1 5 . 1 1 44 44 TYR CB C 41 37.500 37.500 38.528 -1.028 17768 2164 1 5 . 1 1 44 44 TYR H H 41 8.200 8.200 8.677 -0.477 17768 2165 1 5 . 1 1 45 45 PRO HA H 42 5.600 5.600 4.764 0.836 17768 2166 1 5 . 1 1 45 45 PRO CA C 42 62.500 62.500 62.446 0.054 17768 2167 1 5 . 1 1 45 45 PRO CB C 42 36.100 36.100 33.164 2.936 17768 2168 1 5 . 1 1 46 46 TYR N N 43 113.000 113.000 116.019 -3.019 17768 2169 1 5 . 1 1 46 46 TYR HA H 43 5.160 5.160 4.840 0.320 17768 2170 1 5 . 1 1 46 46 TYR CA C 43 57.700 57.700 56.879 0.821 17768 2171 1 5 . 1 1 46 46 TYR CB C 43 40.900 40.900 40.276 0.624 17768 2172 1 5 . 1 1 46 46 TYR H H 43 8.640 8.640 8.626 0.014 17768 2173 1 5 . 1 1 47 47 VAL N N 44 118.300 118.300 120.007 -1.707 17768 2174 1 5 . 1 1 47 47 VAL HA H 44 5.500 5.500 4.938 0.562 17768 2175 1 5 . 1 1 47 47 VAL CA C 44 60.800 60.800 60.955 -0.155 17768 2176 1 5 . 1 1 47 47 VAL CB C 44 35.300 35.300 35.913 -0.613 17768 2177 1 5 . 1 1 47 47 VAL H H 44 8.210 8.210 8.261 -0.051 17768 2178 1 5 . 1 1 48 48 VAL N N 45 127.100 127.100 123.273 3.827 17768 2179 1 5 . 1 1 48 48 VAL HA H 45 5.510 5.510 5.387 0.123 17768 2180 1 5 . 1 1 48 48 VAL CA C 45 59.700 59.700 59.666 0.034 17768 2181 1 5 . 1 1 48 48 VAL CB C 45 35.300 35.300 34.597 0.703 17768 2182 1 5 . 1 1 48 48 VAL H H 45 9.960 9.960 9.383 0.577 17768 2183 1 5 . 1 1 49 49 ILE N N 46 126.500 126.500 125.618 0.882 17768 2184 1 5 . 1 1 49 49 ILE HA H 46 3.990 3.990 4.925 -0.935 17768 2185 1 5 . 1 1 49 49 ILE CA C 46 60.900 60.900 60.453 0.447 17768 2186 1 5 . 1 1 49 49 ILE CB C 46 38.200 38.200 38.833 -0.633 17768 2187 1 5 . 1 1 49 49 ILE H H 46 8.160 8.160 8.648 -0.488 17768 2188 1 5 . 1 1 50 50 GLY N N 47 116.200 116.200 114.243 1.957 17768 2189 1 5 . 1 1 50 50 GLY CA C 47 44.900 44.900 45.574 -0.674 17768 2190 1 5 . 1 1 50 50 GLY H H 47 8.100 8.100 8.789 -0.688 17768 2191 1 5 . 1 1 51 51 ASP N N 48 118.000 118.000 119.808 -1.808 17768 2192 1 5 . 1 1 51 51 ASP HA H 48 4.490 4.490 5.181 -0.691 17768 2193 1 5 . 1 1 51 51 ASP CA C 48 54.900 54.900 53.233 1.667 17768 2194 1 5 . 1 1 51 51 ASP CB C 48 42.500 42.500 44.402 -1.902 17768 2195 1 5 . 1 1 51 51 ASP H H 48 8.150 8.150 8.242 -0.092 17768 2196 1 5 . 1 1 52 52 GLN N N 49 118.000 118.000 121.266 -3.266 17768 2197 1 5 . 1 1 52 52 GLN HA H 49 4.910 4.910 4.738 0.172 17768 2198 1 5 . 1 1 52 52 GLN CA C 49 55.000 55.000 55.535 -0.535 17768 2199 1 5 . 1 1 52 52 GLN CB C 49 31.100 31.100 30.095 1.005 17768 2200 1 5 . 1 1 52 52 GLN H H 49 8.400 8.400 8.930 -0.530 17768 2201 1 5 . 1 1 53 53 SER N N 50 115.900 115.900 116.694 -0.794 17768 2202 1 5 . 1 1 53 53 SER CA C 50 58.200 58.200 58.272 -0.072 17768 2203 1 5 . 1 1 53 53 SER CB C 50 64.700 64.700 64.190 0.510 17768 2204 1 5 . 1 1 53 53 SER H H 50 8.770 8.770 8.535 0.235 17768 2205 1 5 . 1 1 56 56 PRO HA H 53 4.300 4.300 4.605 -0.305 17768 2206 1 5 . 1 1 57 57 PHE N N 54 126.200 126.200 120.270 5.930 17768 2207 1 5 . 1 1 57 57 PHE HA H 54 4.860 4.860 4.729 0.131 17768 2208 1 5 . 1 1 57 57 PHE CA C 54 53.100 53.100 57.508 -4.408 17768 2209 1 5 . 1 1 57 57 PHE CB C 54 40.400 40.400 40.458 -0.058 17768 2210 1 5 . 1 1 57 57 PHE H H 54 8.620 8.620 8.275 0.345 17768 2211 1 5 . 1 1 59 59 THR HA H 56 4.910 4.910 4.374 0.536 17768 2212 1 5 . 1 1 60 60 LYS N N 57 123.900 123.900 125.047 -1.147 17768 2213 1 5 . 1 1 60 60 LYS HA H 57 4.670 4.670 4.599 0.071 17768 2214 1 5 . 1 1 60 60 LYS CA C 57 56.900 56.900 56.236 0.664 17768 2215 1 5 . 1 1 60 60 LYS CB C 57 31.400 31.400 32.276 -0.876 17768 2216 1 5 . 1 1 60 60 LYS H H 57 8.760 8.760 8.663 0.097 17768 2217 1 5 . 1 1 61 61 SER N N 58 113.900 113.900 114.451 -0.551 17768 2218 1 5 . 1 1 61 61 SER HA H 58 4.690 4.690 4.506 0.184 17768 2219 1 5 . 1 1 61 61 SER CA C 58 55.000 55.000 58.046 -3.046 17768 2220 1 5 . 1 1 61 61 SER CB C 58 63.000 63.000 63.811 -0.811 17768 2221 1 5 . 1 1 61 61 SER H H 58 8.400 8.400 7.649 0.751 17768 2222 1 5 . 1 1 66 66 ASN N N 63 117.100 117.100 116.337 0.763 17768 2223 1 5 . 1 1 66 66 ASN HA H 63 5.660 5.660 5.409 0.251 17768 2224 1 5 . 1 1 66 66 ASN CA C 63 53.100 53.100 52.177 0.923 17768 2225 1 5 . 1 1 66 66 ASN CB C 63 41.400 41.400 41.273 0.127 17768 2226 1 5 . 1 1 66 66 ASN H H 63 8.260 8.260 7.921 0.339 17768 2227 1 5 . 1 1 67 67 ILE N N 64 120.300 120.300 118.884 1.416 17768 2228 1 5 . 1 1 67 67 ILE HA H 64 4.620 4.620 4.503 0.117 17768 2229 1 5 . 1 1 67 67 ILE CA C 64 61.300 61.300 60.331 0.969 17768 2230 1 5 . 1 1 67 67 ILE CB C 64 43.200 43.200 40.565 2.635 17768 2231 1 5 . 1 1 67 67 ILE H H 64 8.910 8.910 8.838 0.072 17768 2232 1 5 . 1 1 68 68 THR N N 65 124.100 124.100 124.386 -0.286 17768 2233 1 5 . 1 1 68 68 THR HA H 65 5.490 5.490 4.808 0.682 17768 2234 1 5 . 1 1 68 68 THR CA C 65 61.900 61.900 60.975 0.925 17768 2235 1 5 . 1 1 68 68 THR CB C 65 70.200 70.200 70.536 -0.336 17768 2236 1 5 . 1 1 68 68 THR H H 65 8.940 8.940 8.384 0.556 17768 2237 1 5 . 1 1 69 69 MET N N 66 126.700 126.700 124.858 1.842 17768 2238 1 5 . 1 1 69 69 MET HA H 66 5.050 5.050 4.836 0.214 17768 2239 1 5 . 1 1 69 69 MET CA C 66 55.100 55.100 53.388 1.712 17768 2240 1 5 . 1 1 69 69 MET CB C 66 38.100 38.100 37.964 0.136 17768 2241 1 5 . 1 1 69 69 MET H H 66 9.200 9.200 9.085 0.115 17768 2242 1 5 . 1 1 70 70 ASP N N 67 123.500 123.500 120.562 2.938 17768 2243 1 5 . 1 1 70 70 ASP HA H 67 5.410 5.410 5.022 0.388 17768 2244 1 5 . 1 1 70 70 ASP CA C 67 53.000 53.000 53.364 -0.364 17768 2245 1 5 . 1 1 70 70 ASP CB C 67 43.500 43.500 45.569 -2.069 17768 2246 1 5 . 1 1 70 70 ASP H H 67 7.720 7.720 8.124 -0.404 17768 2247 1 5 . 1 1 71 71 PHE N N 68 116.900 116.900 117.827 -0.927 17768 2248 1 5 . 1 1 71 71 PHE HA H 68 4.830 4.830 5.160 -0.330 17768 2249 1 5 . 1 1 71 71 PHE CA C 68 57.000 57.000 56.284 0.716 17768 2250 1 5 . 1 1 71 71 PHE CB C 68 43.000 43.000 41.793 1.207 17768 2251 1 5 . 1 1 71 71 PHE H H 68 9.130 9.130 9.084 0.046 17768 2252 1 5 . 1 1 72 72 HIS N N 69 120.400 120.400 121.704 -1.304 17768 2253 1 5 . 1 1 72 72 HIS HA H 69 5.430 5.430 5.180 0.250 17768 2254 1 5 . 1 1 72 72 HIS CA C 69 55.200 55.200 54.310 0.890 17768 2255 1 5 . 1 1 72 72 HIS CB C 69 35.100 35.100 31.526 3.574 17768 2256 1 5 . 1 1 72 72 HIS H H 69 9.350 9.350 9.569 -0.219 17768 2257 1 5 . 1 1 73 73 VAL N N 70 124.900 124.900 118.371 6.529 17768 2258 1 5 . 1 1 73 73 VAL HA H 70 4.440 4.440 4.840 -0.400 17768 2259 1 5 . 1 1 73 73 VAL CA C 70 62.000 62.000 59.698 2.302 17768 2260 1 5 . 1 1 73 73 VAL CB C 70 34.300 34.300 34.456 -0.156 17768 2261 1 5 . 1 1 73 73 VAL H H 70 9.610 9.610 8.601 1.009 17768 2262 1 5 . 1 1 74 74 TRP N N 71 129.500 129.500 125.797 3.703 17768 2263 1 5 . 1 1 74 74 TRP HA H 71 4.940 4.940 5.070 -0.130 17768 2264 1 5 . 1 1 74 74 TRP CA C 71 55.800 55.800 55.779 0.021 17768 2265 1 5 . 1 1 74 74 TRP CB C 71 31.000 31.000 32.874 -1.875 17768 2266 1 5 . 1 1 74 74 TRP H H 71 8.790 8.790 9.032 -0.242 17768 2267 1 5 . 1 1 75 75 GLY CA C 72 44.400 44.400 44.762 -0.362 17768 2268 1 5 . 1 1 76 76 GLY N N 73 105.500 105.500 109.726 -4.226 17768 2269 1 5 . 1 1 76 76 GLY CA C 73 44.800 44.800 45.587 -0.787 17768 2270 1 5 . 1 1 76 76 GLY H H 73 8.710 8.710 8.556 0.154 17768 2271 1 5 . 1 1 77 77 THR N N 74 114.200 114.200 114.457 -0.257 17768 2272 1 5 . 1 1 77 77 THR HA H 74 4.460 4.460 4.545 -0.085 17768 2273 1 5 . 1 1 77 77 THR CA C 74 62.700 62.700 61.939 0.761 17768 2274 1 5 . 1 1 77 77 THR CB C 74 70.000 70.000 70.493 -0.493 17768 2275 1 5 . 1 1 77 77 THR H H 74 9.010 9.010 8.018 0.992 17768 2276 1 5 . 1 1 78 78 THR N N 75 110.800 110.800 117.555 -6.755 17768 2277 1 5 . 1 1 78 78 THR CA C 75 59.100 59.100 61.001 -1.901 17768 2278 1 5 . 1 1 78 78 THR H H 75 7.960 7.960 8.031 -0.071 17768 2279 1 5 . 1 1 79 79 ARG CA C 76 60.300 60.300 59.758 0.541 17768 2280 1 5 . 1 1 79 79 ARG CB C 76 29.600 29.600 30.243 -0.643 17768 2281 1 5 . 1 1 80 80 ALA N N 77 120.500 120.500 120.795 -0.295 17768 2282 1 5 . 1 1 80 80 ALA HA H 77 4.020 4.020 4.080 -0.060 17768 2283 1 5 . 1 1 80 80 ALA CA C 77 55.400 55.400 54.525 0.875 17768 2284 1 5 . 1 1 80 80 ALA CB C 77 18.700 18.700 18.123 0.577 17768 2285 1 5 . 1 1 80 80 ALA H H 77 8.290 8.290 8.181 0.109 17768 2286 1 5 . 1 1 81 81 GLU N N 78 118.800 118.800 118.959 -0.159 17768 2287 1 5 . 1 1 81 81 GLU HA H 78 4.040 4.040 4.059 -0.019 17768 2288 1 5 . 1 1 81 81 GLU CA C 78 59.700 59.700 58.969 0.731 17768 2289 1 5 . 1 1 81 81 GLU CB C 78 30.500 30.500 29.211 1.289 17768 2290 1 5 . 1 1 81 81 GLU H H 78 7.930 7.930 8.051 -0.121 17768 2291 1 5 . 1 1 82 82 ALA N N 79 119.700 119.700 120.877 -1.177 17768 2292 1 5 . 1 1 82 82 ALA HA H 79 3.880 3.880 4.037 -0.157 17768 2293 1 5 . 1 1 82 82 ALA CA C 79 55.500 55.500 55.689 -0.189 17768 2294 1 5 . 1 1 82 82 ALA CB C 79 18.400 18.400 18.373 0.027 17768 2295 1 5 . 1 1 82 82 ALA H H 79 7.470 7.470 7.613 -0.143 17768 2296 1 5 . 1 1 83 83 GLN N N 80 120.700 120.700 118.274 2.426 17768 2297 1 5 . 1 1 83 83 GLN HA H 80 3.830 3.830 4.075 -0.245 17768 2298 1 5 . 1 1 83 83 GLN CA C 80 59.200 59.200 58.927 0.273 17768 2299 1 5 . 1 1 83 83 GLN CB C 80 28.700 28.700 28.387 0.313 17768 2300 1 5 . 1 1 83 83 GLN H H 80 8.690 8.690 7.803 0.887 17768 2301 1 5 . 1 1 84 84 ASP N N 81 123.100 123.100 121.767 1.333 17768 2302 1 5 . 1 1 84 84 ASP HA H 81 4.370 4.370 4.403 -0.033 17768 2303 1 5 . 1 1 84 84 ASP CA C 81 58.500 58.500 58.400 0.100 17768 2304 1 5 . 1 1 84 84 ASP CB C 81 40.300 40.300 40.726 -0.426 17768 2305 1 5 . 1 1 84 84 ASP H H 81 8.480 8.480 8.626 -0.146 17768 2306 1 5 . 1 1 85 85 ILE N N 82 119.300 119.300 117.296 2.004 17768 2307 1 5 . 1 1 85 85 ILE HA H 82 3.540 3.540 3.721 -0.181 17768 2308 1 5 . 1 1 85 85 ILE CA C 82 66.700 66.700 65.559 1.141 17768 2309 1 5 . 1 1 85 85 ILE CB C 82 38.500 38.500 37.597 0.903 17768 2310 1 5 . 1 1 85 85 ILE H H 82 8.340 8.340 8.509 -0.169 17768 2311 1 5 . 1 1 86 86 SER N N 83 114.800 114.800 117.839 -3.039 17768 2312 1 5 . 1 1 86 86 SER HA H 83 4.560 4.560 4.066 0.494 17768 2313 1 5 . 1 1 86 86 SER CA C 83 63.500 63.500 62.543 0.957 17768 2314 1 5 . 1 1 86 86 SER H H 83 7.880 7.880 7.907 -0.027 17768 2315 1 5 . 1 1 87 87 SER N N 84 117.400 117.400 118.719 -1.319 17768 2316 1 5 . 1 1 87 87 SER HA H 84 4.400 4.400 4.138 0.262 17768 2317 1 5 . 1 1 87 87 SER CA C 84 58.100 58.100 61.979 -3.879 17768 2318 1 5 . 1 1 87 87 SER H H 84 8.320 8.320 8.020 0.300 17768 2319 1 5 . 1 1 88 88 ARG N N 85 121.100 121.100 121.669 -0.569 17768 2320 1 5 . 1 1 88 88 ARG HA H 85 4.090 4.090 4.234 -0.144 17768 2321 1 5 . 1 1 88 88 ARG CA C 85 58.700 58.700 58.875 -0.175 17768 2322 1 5 . 1 1 88 88 ARG H H 85 7.780 7.780 8.154 -0.374 17768 2323 1 5 . 1 1 89 89 VAL N N 86 121.200 121.200 121.059 0.141 17768 2324 1 5 . 1 1 89 89 VAL HA H 86 3.360 3.360 3.730 -0.370 17768 2325 1 5 . 1 1 89 89 VAL CA C 86 67.500 67.500 65.899 1.601 17768 2326 1 5 . 1 1 89 89 VAL CB C 86 31.000 31.000 31.710 -0.710 17768 2327 1 5 . 1 1 89 89 VAL H H 86 8.190 8.190 8.132 0.058 17768 2328 1 5 . 1 1 90 90 LEU N N 87 117.500 117.500 120.844 -3.344 17768 2329 1 5 . 1 1 90 90 LEU HA H 87 3.690 3.690 3.920 -0.230 17768 2330 1 5 . 1 1 90 90 LEU CA C 87 58.300 58.300 58.188 0.112 17768 2331 1 5 . 1 1 90 90 LEU CB C 87 41.300 41.300 40.995 0.305 17768 2332 1 5 . 1 1 90 90 LEU H H 87 7.330 7.330 7.861 -0.531 17768 2333 1 5 . 1 1 91 91 GLU N N 88 118.500 118.500 119.532 -1.032 17768 2334 1 5 . 1 1 91 91 GLU HA H 88 3.620 3.620 3.934 -0.314 17768 2335 1 5 . 1 1 91 91 GLU CA C 88 59.100 59.100 58.679 0.421 17768 2336 1 5 . 1 1 91 91 GLU CB C 88 30.600 30.600 29.150 1.450 17768 2337 1 5 . 1 1 91 91 GLU H H 88 7.810 7.810 8.276 -0.466 17768 2338 1 5 . 1 1 92 92 ALA N N 89 121.800 121.800 121.130 0.670 17768 2339 1 5 . 1 1 92 92 ALA HA H 89 3.060 3.060 3.885 -0.825 17768 2340 1 5 . 1 1 92 92 ALA CA C 89 54.400 54.400 54.984 -0.584 17768 2341 1 5 . 1 1 92 92 ALA CB C 89 20.200 20.200 18.838 1.362 17768 2342 1 5 . 1 1 92 92 ALA H H 89 7.820 7.820 7.503 0.317 17768 2343 1 5 . 1 1 93 93 LEU N N 90 113.600 113.600 115.656 -2.056 17768 2344 1 5 . 1 1 93 93 LEU HA H 90 4.020 4.020 4.349 -0.329 17768 2345 1 5 . 1 1 93 93 LEU CA C 90 57.200 57.200 57.153 0.047 17768 2346 1 5 . 1 1 93 93 LEU CB C 90 43.700 43.700 42.027 1.673 17768 2347 1 5 . 1 1 93 93 LEU H H 90 7.570 7.570 8.035 -0.465 17768 2348 1 5 . 1 1 94 94 THR N N 91 102.400 102.400 109.017 -6.617 17768 2349 1 5 . 1 1 94 94 THR HA H 91 4.510 4.510 4.403 0.107 17768 2350 1 5 . 1 1 94 94 THR CA C 91 61.500 61.500 62.256 -0.756 17768 2351 1 5 . 1 1 94 94 THR CB C 91 71.300 71.300 69.209 2.091 17768 2352 1 5 . 1 1 94 94 THR H H 91 7.280 7.280 7.516 -0.236 17768 2353 1 5 . 1 1 95 95 TYR N N 92 123.600 123.600 124.516 -0.916 17768 2354 1 5 . 1 1 95 95 TYR HA H 92 4.330 4.330 4.300 0.030 17768 2355 1 5 . 1 1 95 95 TYR CA C 92 59.700 59.700 60.192 -0.492 17768 2356 1 5 . 1 1 95 95 TYR CB C 92 37.600 37.600 39.497 -1.897 17768 2357 1 5 . 1 1 95 95 TYR H H 92 7.900 7.900 7.957 -0.057 17768 2358 1 5 . 1 1 96 96 LYS N N 93 117.500 117.500 119.463 -1.963 17768 2359 1 5 . 1 1 96 96 LYS HA H 93 4.550 4.550 4.454 0.096 17768 2360 1 5 . 1 1 96 96 LYS CA C 93 53.700 53.700 52.597 1.103 17768 2361 1 5 . 1 1 96 96 LYS CB C 93 33.500 33.500 33.795 -0.295 17768 2362 1 5 . 1 1 96 96 LYS H H 93 7.000 7.000 7.351 -0.351 17768 2363 1 5 . 1 1 97 97 PRO HA H 94 4.370 4.370 4.517 -0.147 17768 2364 1 5 . 1 1 97 97 PRO CA C 94 63.600 63.600 62.307 1.293 17768 2365 1 5 . 1 1 97 97 PRO CB C 94 32.700 32.700 32.636 0.064 17768 2366 1 5 . 1 1 98 98 LEU N N 95 125.400 125.400 124.437 0.963 17768 2367 1 5 . 1 1 98 98 LEU HA H 95 4.620 4.620 4.456 0.164 17768 2368 1 5 . 1 1 98 98 LEU CA C 95 53.800 53.800 54.247 -0.447 17768 2369 1 5 . 1 1 98 98 LEU CB C 95 43.600 43.600 40.005 3.595 17768 2370 1 5 . 1 1 98 98 LEU H H 95 8.380 8.380 8.518 -0.138 17768 2371 1 5 . 1 1 99 99 MET N N 96 123.100 123.100 122.438 0.662 17768 2372 1 5 . 1 1 99 99 MET HA H 96 5.480 5.480 4.833 0.647 17768 2373 1 5 . 1 1 99 99 MET CA C 96 55.200 55.200 54.960 0.240 17768 2374 1 5 . 1 1 99 99 MET CB C 96 37.200 37.200 37.099 0.101 17768 2375 1 5 . 1 1 99 99 MET H H 96 8.480 8.480 8.157 0.323 17768 2376 1 5 . 1 1 100 100 PHE N N 97 122.900 122.900 123.211 -0.311 17768 2377 1 5 . 1 1 100 100 PHE HA H 97 4.390 4.390 4.988 -0.598 17768 2378 1 5 . 1 1 100 100 PHE CA C 97 60.300 60.300 58.077 2.223 17768 2379 1 5 . 1 1 100 100 PHE CB C 97 43.100 43.100 41.288 1.812 17768 2380 1 5 . 1 1 100 100 PHE H H 97 8.640 8.640 9.049 -0.409 17768 2381 1 5 . 1 1 101 101 GLU N N 98 125.300 125.300 124.381 0.919 17768 2382 1 5 . 1 1 101 101 GLU HA H 98 3.430 3.430 3.621 -0.191 17768 2383 1 5 . 1 1 101 101 GLU CA C 98 58.200 58.200 58.054 0.145 17768 2384 1 5 . 1 1 101 101 GLU CB C 98 28.400 28.400 28.543 -0.143 17768 2385 1 5 . 1 1 101 101 GLU H H 98 8.640 8.640 8.743 -0.103 17768 2386 1 5 . 1 1 102 102 GLY N N 99 107.100 107.100 106.142 0.958 17768 2387 1 5 . 1 1 102 102 GLY CA C 99 45.700 45.700 44.662 1.038 17768 2388 1 5 . 1 1 102 102 GLY H H 99 8.250 8.250 7.462 0.788 17768 2389 1 5 . 1 1 103 103 PHE N N 100 120.200 120.200 121.213 -1.013 17768 2390 1 5 . 1 1 103 103 PHE HA H 100 4.730 4.730 4.688 0.042 17768 2391 1 5 . 1 1 103 103 PHE CA C 100 57.900 57.900 56.130 1.770 17768 2392 1 5 . 1 1 103 103 PHE CB C 100 43.000 43.000 40.852 2.148 17768 2393 1 5 . 1 1 103 103 PHE H H 100 8.310 8.310 8.065 0.245 17768 2394 1 5 . 1 1 104 104 THR N N 101 116.100 116.100 118.664 -2.564 17768 2395 1 5 . 1 1 104 104 THR HA H 101 4.970 4.970 4.265 0.705 17768 2396 1 5 . 1 1 104 104 THR CA C 101 61.900 61.900 61.277 0.623 17768 2397 1 5 . 1 1 104 104 THR CB C 101 71.400 71.400 70.521 0.879 17768 2398 1 5 . 1 1 104 104 THR H H 101 8.250 8.250 8.409 -0.159 17768 2399 1 5 . 1 1 105 105 PHE N N 102 123.200 123.200 122.740 0.460 17768 2400 1 5 . 1 1 105 105 PHE HA H 102 5.610 5.610 4.875 0.735 17768 2401 1 5 . 1 1 105 105 PHE CA C 102 55.600 55.600 56.142 -0.542 17768 2402 1 5 . 1 1 105 105 PHE CB C 102 42.600 42.600 40.756 1.844 17768 2403 1 5 . 1 1 105 105 PHE H H 102 8.840 8.840 8.305 0.535 17768 2404 1 5 . 1 1 106 106 VAL N N 103 120.000 120.000 122.623 -2.623 17768 2405 1 5 . 1 1 106 106 VAL HA H 103 4.500 4.500 4.479 0.021 17768 2406 1 5 . 1 1 106 106 VAL CA C 103 61.200 61.200 60.745 0.456 17768 2407 1 5 . 1 1 106 106 VAL CB C 103 35.200 35.200 34.883 0.317 17768 2408 1 5 . 1 1 106 106 VAL H H 103 8.460 8.460 8.344 0.116 17768 2409 1 5 . 1 1 107 107 ALA N N 104 130.400 130.400 130.243 0.157 17768 2410 1 5 . 1 1 107 107 ALA HA H 104 3.840 3.840 4.670 -0.830 17768 2411 1 5 . 1 1 107 107 ALA CA C 104 52.400 52.400 51.445 0.955 17768 2412 1 5 . 1 1 107 107 ALA CB C 104 17.800 17.800 19.627 -1.827 17768 2413 1 5 . 1 1 107 107 ALA H H 104 9.210 9.210 8.578 0.632 17768 2414 1 5 . 1 1 108 108 LYS N N 105 127.100 127.100 125.601 1.499 17768 2415 1 5 . 1 1 108 108 LYS HA H 105 4.230 4.230 4.533 -0.303 17768 2416 1 5 . 1 1 108 108 LYS CA C 105 56.200 56.200 56.111 0.089 17768 2417 1 5 . 1 1 108 108 LYS H H 105 8.670 8.670 8.505 0.165 17768 2418 1 5 . 1 1 115 115 VAL HA H 112 4.500 4.500 4.325 0.175 17768 2419 1 5 . 1 1 115 115 VAL CA C 112 62.200 62.200 62.096 0.104 17768 2420 1 5 . 1 1 115 115 VAL CB C 112 33.500 33.500 32.809 0.691 17768 2421 1 5 . 1 1 116 116 ILE N N 113 125.200 125.200 123.753 1.447 17768 2422 1 5 . 1 1 116 116 ILE HA H 113 4.520 4.520 4.499 0.021 17768 2423 1 5 . 1 1 116 116 ILE CA C 113 59.900 59.900 60.406 -0.506 17768 2424 1 5 . 1 1 116 116 ILE CB C 113 41.700 41.700 40.393 1.307 17768 2425 1 5 . 1 1 116 116 ILE H H 113 8.760 8.760 8.259 0.501 17768 2426 1 5 . 1 1 117 117 THR N N 114 119.000 119.000 119.534 -0.534 17768 2427 1 5 . 1 1 117 117 THR HA H 114 4.560 4.560 4.618 -0.058 17768 2428 1 5 . 1 1 117 117 THR CA C 114 62.300 62.300 60.810 1.490 17768 2429 1 5 . 1 1 117 117 THR CB C 114 69.400 69.400 70.320 -0.920 17768 2430 1 5 . 1 1 117 117 THR H H 114 8.380 8.380 8.189 0.191 17768 2431 1 5 . 1 1 118 118 ASP N N 115 126.200 126.200 127.435 -1.235 17768 2432 1 5 . 1 1 118 118 ASP HA H 115 4.650 4.650 4.882 -0.232 17768 2433 1 5 . 1 1 118 118 ASP CA C 115 54.500 54.500 53.758 0.742 17768 2434 1 5 . 1 1 118 118 ASP CB C 115 43.300 43.300 42.502 0.798 17768 2435 1 5 . 1 1 118 118 ASP H H 115 8.920 8.920 8.526 0.394 17768 2436 1 5 . 1 1 119 119 THR HA H 116 3.990 3.990 4.144 -0.154 17768 2437 1 5 . 1 1 119 119 THR CA C 116 64.800 64.800 64.135 0.665 17768 2438 1 5 . 1 1 119 119 THR CB C 116 69.200 69.200 68.909 0.291 17768 2439 1 5 . 1 1 120 120 ASP N N 117 120.500 120.500 121.462 -0.962 17768 2440 1 5 . 1 1 120 120 ASP CA C 117 54.800 54.800 54.305 0.495 17768 2441 1 5 . 1 1 120 120 ASP CB C 117 39.700 39.700 40.476 -0.776 17768 2442 1 5 . 1 1 120 120 ASP H H 117 8.360 8.360 8.193 0.167 17768 2443 1 5 . 1 1 121 121 GLY N N 118 108.600 108.600 108.228 0.372 17768 2444 1 5 . 1 1 121 121 GLY CA C 118 45.800 45.800 45.226 0.574 17768 2445 1 5 . 1 1 121 121 GLY H H 118 8.310 8.310 7.766 0.544 17768 2446 1 5 . 1 1 122 122 VAL N N 119 118.600 118.600 118.195 0.405 17768 2447 1 5 . 1 1 122 122 VAL HA H 119 4.200 4.200 4.177 0.023 17768 2448 1 5 . 1 1 122 122 VAL CA C 119 63.200 63.200 62.541 0.659 17768 2449 1 5 . 1 1 122 122 VAL CB C 119 36.000 36.000 31.698 4.302 17768 2450 1 5 . 1 1 122 122 VAL H H 119 8.500 8.500 7.591 0.909 17768 2451 1 5 . 1 1 123 123 THR N N 120 123.300 123.300 123.672 -0.372 17768 2452 1 5 . 1 1 123 123 THR HA H 120 4.030 4.030 4.364 -0.334 17768 2453 1 5 . 1 1 123 123 THR CA C 120 64.800 64.800 63.003 1.797 17768 2454 1 5 . 1 1 123 123 THR CB C 120 68.400 68.400 69.155 -0.755 17768 2455 1 5 . 1 1 123 123 THR H H 120 9.700 9.700 8.276 1.424 17768 2456 1 5 . 1 1 124 124 LYS N N 121 125.500 125.500 127.560 -2.060 17768 2457 1 5 . 1 1 124 124 LYS HA H 121 4.550 4.550 4.612 -0.062 17768 2458 1 5 . 1 1 124 124 LYS CA C 121 54.300 54.300 55.635 -1.335 17768 2459 1 5 . 1 1 124 124 LYS H H 121 8.650 8.650 8.601 0.049 17768 2460 1 5 . 1 1 125 125 HIS N N 122 121.400 121.400 121.268 0.132 17768 2461 1 5 . 1 1 125 125 HIS HA H 122 5.080 5.080 4.786 0.294 17768 2462 1 5 . 1 1 125 125 HIS CA C 122 51.600 51.600 55.182 -3.582 17768 2463 1 5 . 1 1 125 125 HIS CB C 122 31.600 31.600 31.561 0.039 17768 2464 1 5 . 1 1 125 125 HIS H H 122 8.580 8.580 8.466 0.114 17768 2465 1 5 . 1 1 126 126 GLY N N 123 114.000 114.000 110.092 3.908 17768 2466 1 5 . 1 1 126 126 GLY CA C 123 44.200 44.200 44.070 0.130 17768 2467 1 5 . 1 1 126 126 GLY H H 123 10.010 10.010 8.408 1.602 17768 2468 1 5 . 1 1 127 127 ILE N N 124 124.000 124.000 123.065 0.935 17768 2469 1 5 . 1 1 127 127 ILE HA H 124 4.480 4.480 4.801 -0.322 17768 2470 1 5 . 1 1 127 127 ILE CA C 124 60.700 60.700 58.971 1.729 17768 2471 1 5 . 1 1 127 127 ILE CB C 124 41.100 41.100 39.889 1.211 17768 2472 1 5 . 1 1 127 127 ILE H H 124 8.740 8.740 8.297 0.443 17768 2473 1 5 . 1 1 128 128 ILE N N 125 126.200 126.200 129.134 -2.934 17768 2474 1 5 . 1 1 128 128 ILE HA H 125 4.780 4.780 4.449 0.331 17768 2475 1 5 . 1 1 128 128 ILE CA C 125 60.100 60.100 60.128 -0.028 17768 2476 1 5 . 1 1 128 128 ILE CB C 125 41.800 41.800 40.356 1.444 17768 2477 1 5 . 1 1 128 128 ILE H H 125 8.640 8.640 9.160 -0.520 17768 2478 1 5 . 1 1 129 129 LYS N N 126 126.300 126.300 126.961 -0.661 17768 2479 1 5 . 1 1 129 129 LYS HA H 126 5.410 5.410 4.763 0.647 17768 2480 1 5 . 1 1 129 129 LYS CA C 126 55.600 55.600 55.246 0.354 17768 2481 1 5 . 1 1 129 129 LYS CB C 126 36.100 36.100 34.440 1.660 17768 2482 1 5 . 1 1 129 129 LYS H H 126 8.990 8.990 8.523 0.467 17768 2483 1 5 . 1 1 130 130 VAL N N 127 126.300 126.300 121.592 4.708 17768 2484 1 5 . 1 1 130 130 VAL HA H 127 4.560 4.560 4.327 0.233 17768 2485 1 5 . 1 1 130 130 VAL CA C 127 61.100 61.100 59.998 1.102 17768 2486 1 5 . 1 1 130 130 VAL CB C 127 36.000 36.000 35.139 0.861 17768 2487 1 5 . 1 1 130 130 VAL H H 127 8.880 8.880 8.946 -0.066 17768 2488 1 5 . 1 1 131 131 ARG N N 128 126.600 126.600 126.508 0.092 17768 2489 1 5 . 1 1 131 131 ARG HA H 128 4.960 4.960 4.888 0.072 17768 2490 1 5 . 1 1 131 131 ARG CA C 128 55.600 55.600 52.864 2.736 17768 2491 1 5 . 1 1 131 131 ARG CB C 128 32.600 32.600 32.362 0.238 17768 2492 1 5 . 1 1 131 131 ARG H H 128 8.720 8.720 8.383 0.337 17768 2493 1 5 . 1 1 132 132 PHE N N 129 125.700 125.700 121.788 3.912 17768 2494 1 5 . 1 1 132 132 PHE HA H 129 5.610 5.610 5.481 0.129 17768 2495 1 5 . 1 1 132 132 PHE CA C 129 56.600 56.600 56.523 0.077 17768 2496 1 5 . 1 1 132 132 PHE CB C 129 42.400 42.400 41.960 0.440 17768 2497 1 5 . 1 1 132 132 PHE H H 129 9.720 9.720 9.006 0.714 17768 2498 1 5 . 1 1 133 133 THR N N 130 114.700 114.700 118.626 -3.926 17768 2499 1 5 . 1 1 133 133 THR HA H 130 5.070 5.070 5.132 -0.062 17768 2500 1 5 . 1 1 133 133 THR CA C 130 61.800 61.800 61.780 0.020 17768 2501 1 5 . 1 1 133 133 THR CB C 130 71.100 71.100 71.419 -0.319 17768 2502 1 5 . 1 1 133 133 THR H H 130 9.100 9.100 9.231 -0.131 17768 2503 1 5 . 1 1 134 134 ILE N N 131 123.000 123.000 122.875 0.125 17768 2504 1 5 . 1 1 134 134 ILE CA C 131 61.400 61.400 59.935 1.464 17768 2505 1 5 . 1 1 134 134 ILE H H 131 8.400 8.400 8.802 -0.402 17768 2506 1 6 . 1 1 6 6 TRP HA H 3 4.240 4.240 4.140 0.100 17768 2507 1 6 . 1 1 6 6 TRP CB C 3 29.900 29.900 28.626 1.274 17768 2508 1 6 . 1 1 8 8 LEU CA C 5 57.800 57.800 57.366 0.434 17768 2509 1 6 . 1 1 8 8 LEU CB C 5 39.700 39.700 41.285 -1.585 17768 2510 1 6 . 1 1 9 9 ALA N N 6 122.500 122.500 120.604 1.896 17768 2511 1 6 . 1 1 9 9 ALA HA H 6 2.980 2.980 3.712 -0.732 17768 2512 1 6 . 1 1 9 9 ALA CA C 6 54.700 54.700 54.642 0.058 17768 2513 1 6 . 1 1 9 9 ALA CB C 6 18.800 18.800 17.723 1.077 17768 2514 1 6 . 1 1 9 9 ALA H H 6 8.150 8.150 7.957 0.193 17768 2515 1 6 . 1 1 10 10 SER N N 7 112.300 112.300 114.293 -1.993 17768 2516 1 6 . 1 1 10 10 SER HA H 7 3.660 3.660 3.945 -0.285 17768 2517 1 6 . 1 1 10 10 SER CA C 7 62.300 62.300 61.179 1.121 17768 2518 1 6 . 1 1 10 10 SER H H 7 7.910 7.910 7.858 0.052 17768 2519 1 6 . 1 1 11 11 ARG N N 8 122.300 122.300 122.010 0.290 17768 2520 1 6 . 1 1 11 11 ARG HA H 8 3.950 3.950 4.085 -0.135 17768 2521 1 6 . 1 1 11 11 ARG CA C 8 58.600 58.600 57.650 0.950 17768 2522 1 6 . 1 1 11 11 ARG CB C 8 29.800 29.800 29.873 -0.073 17768 2523 1 6 . 1 1 11 11 ARG H H 8 7.390 7.390 7.516 -0.126 17768 2524 1 6 . 1 1 12 12 ALA N N 9 121.500 121.500 122.369 -0.869 17768 2525 1 6 . 1 1 12 12 ALA HA H 9 3.870 3.870 3.792 0.078 17768 2526 1 6 . 1 1 12 12 ALA CA C 9 55.000 55.000 54.300 0.700 17768 2527 1 6 . 1 1 12 12 ALA CB C 9 19.200 19.200 16.951 2.249 17768 2528 1 6 . 1 1 12 12 ALA H H 9 7.720 7.720 7.436 0.284 17768 2529 1 6 . 1 1 13 13 LEU N N 10 119.000 119.000 118.499 0.501 17768 2530 1 6 . 1 1 13 13 LEU HA H 10 2.910 2.910 4.036 -1.126 17768 2531 1 6 . 1 1 13 13 LEU CA C 10 57.600 57.600 57.405 0.195 17768 2532 1 6 . 1 1 13 13 LEU CB C 10 40.000 40.000 40.667 -0.667 17768 2533 1 6 . 1 1 13 13 LEU H H 10 7.940 7.940 7.268 0.672 17768 2534 1 6 . 1 1 14 14 GLN N N 11 119.300 119.300 119.526 -0.226 17768 2535 1 6 . 1 1 14 14 GLN HA H 11 3.350 3.350 3.941 -0.591 17768 2536 1 6 . 1 1 14 14 GLN CA C 11 60.700 60.700 58.258 2.442 17768 2537 1 6 . 1 1 14 14 GLN CB C 11 28.000 28.000 27.827 0.173 17768 2538 1 6 . 1 1 14 14 GLN H H 11 7.390 7.390 8.022 -0.632 17768 2539 1 6 . 1 1 15 15 LYS N N 12 116.200 116.200 121.066 -4.866 17768 2540 1 6 . 1 1 15 15 LYS HA H 12 3.620 3.620 3.974 -0.354 17768 2541 1 6 . 1 1 15 15 LYS CA C 12 58.300 58.300 59.444 -1.144 17768 2542 1 6 . 1 1 15 15 LYS CB C 12 31.800 31.800 32.162 -0.362 17768 2543 1 6 . 1 1 15 15 LYS H H 12 7.470 7.470 7.608 -0.138 17768 2544 1 6 . 1 1 16 16 ALA N N 13 121.700 121.700 121.518 0.182 17768 2545 1 6 . 1 1 16 16 ALA HA H 13 4.170 4.170 4.363 -0.193 17768 2546 1 6 . 1 1 16 16 ALA CA C 13 55.400 55.400 54.946 0.454 17768 2547 1 6 . 1 1 16 16 ALA CB C 13 19.600 19.600 18.270 1.329 17768 2548 1 6 . 1 1 16 16 ALA H H 13 8.560 8.560 7.825 0.735 17768 2549 1 6 . 1 1 17 17 THR N N 14 108.700 108.700 113.443 -4.743 17768 2550 1 6 . 1 1 17 17 THR HA H 14 3.650 3.650 4.198 -0.548 17768 2551 1 6 . 1 1 17 17 THR CA C 14 66.500 66.500 65.730 0.770 17768 2552 1 6 . 1 1 17 17 THR CB C 14 69.300 69.300 68.239 1.061 17768 2553 1 6 . 1 1 17 17 THR H H 14 8.210 8.210 7.841 0.369 17768 2554 1 6 . 1 1 18 18 VAL N N 15 122.600 122.600 121.842 0.758 17768 2555 1 6 . 1 1 18 18 VAL HA H 15 3.400 3.400 3.605 -0.205 17768 2556 1 6 . 1 1 18 18 VAL CA C 15 68.400 68.400 66.092 2.308 17768 2557 1 6 . 1 1 18 18 VAL CB C 15 31.500 31.500 31.664 -0.164 17768 2558 1 6 . 1 1 18 18 VAL H H 15 7.570 7.570 8.043 -0.473 17768 2559 1 6 . 1 1 19 19 GLU N N 16 117.400 117.400 119.476 -2.076 17768 2560 1 6 . 1 1 19 19 GLU HA H 16 4.170 4.170 4.268 -0.098 17768 2561 1 6 . 1 1 19 19 GLU CA C 16 59.700 59.700 59.569 0.131 17768 2562 1 6 . 1 1 19 19 GLU CB C 16 29.200 29.200 29.525 -0.325 17768 2563 1 6 . 1 1 19 19 GLU H H 16 7.560 7.560 8.519 -0.959 17768 2564 1 6 . 1 1 20 20 ASN N N 17 120.900 120.900 119.480 1.420 17768 2565 1 6 . 1 1 20 20 ASN HA H 17 4.230 4.230 4.660 -0.430 17768 2566 1 6 . 1 1 20 20 ASN CA C 17 57.200 57.200 56.049 1.151 17768 2567 1 6 . 1 1 20 20 ASN CB C 17 37.900 37.900 37.780 0.120 17768 2568 1 6 . 1 1 20 20 ASN H H 17 8.150 8.150 8.472 -0.322 17768 2569 1 6 . 1 1 21 21 LEU N N 18 119.500 119.500 119.855 -0.355 17768 2570 1 6 . 1 1 21 21 LEU HA H 18 3.920 3.920 4.163 -0.243 17768 2571 1 6 . 1 1 21 21 LEU CA C 18 60.100 60.100 57.625 2.475 17768 2572 1 6 . 1 1 21 21 LEU CB C 18 42.600 42.600 41.850 0.750 17768 2573 1 6 . 1 1 21 21 LEU H H 18 8.500 8.500 8.171 0.329 17768 2574 1 6 . 1 1 22 22 GLU N N 19 112.100 112.100 116.784 -4.684 17768 2575 1 6 . 1 1 22 22 GLU HA H 19 4.600 4.600 4.197 0.403 17768 2576 1 6 . 1 1 22 22 GLU CA C 19 58.700 58.700 58.066 0.633 17768 2577 1 6 . 1 1 22 22 GLU CB C 19 30.200 30.200 30.457 -0.257 17768 2578 1 6 . 1 1 22 22 GLU H H 19 8.450 8.450 8.085 0.365 17768 2579 1 6 . 1 1 23 23 SER N N 20 110.300 110.300 115.137 -4.837 17768 2580 1 6 . 1 1 23 23 SER HA H 20 4.490 4.490 4.533 -0.043 17768 2581 1 6 . 1 1 23 23 SER CA C 20 58.600 58.600 60.289 -1.689 17768 2582 1 6 . 1 1 23 23 SER H H 20 7.570 7.570 8.101 -0.531 17768 2583 1 6 . 1 1 24 24 TYR N N 21 125.300 125.300 125.188 0.112 17768 2584 1 6 . 1 1 24 24 TYR HA H 21 4.580 4.580 4.164 0.416 17768 2585 1 6 . 1 1 24 24 TYR CA C 21 57.700 57.700 55.251 2.450 17768 2586 1 6 . 1 1 24 24 TYR CB C 21 37.400 37.400 37.410 -0.010 17768 2587 1 6 . 1 1 24 24 TYR H H 21 7.560 7.560 8.142 -0.582 17768 2588 1 6 . 1 1 25 25 GLN N N 22 130.000 130.000 127.633 2.367 17768 2589 1 6 . 1 1 25 25 GLN HA H 22 3.850 3.850 3.994 -0.144 17768 2590 1 6 . 1 1 25 25 GLN CA C 22 60.800 60.800 59.603 1.197 17768 2591 1 6 . 1 1 25 25 GLN CB C 22 26.300 26.300 26.032 0.268 17768 2592 1 6 . 1 1 25 25 GLN H H 22 8.710 8.710 8.206 0.504 17768 2593 1 6 . 1 1 26 26 PRO HA H 23 4.010 4.010 4.336 -0.326 17768 2594 1 6 . 1 1 27 27 LEU N N 24 112.400 112.400 118.430 -6.030 17768 2595 1 6 . 1 1 27 27 LEU HA H 24 4.210 4.210 4.157 0.053 17768 2596 1 6 . 1 1 27 27 LEU CA C 24 57.300 57.300 56.599 0.701 17768 2597 1 6 . 1 1 27 27 LEU CB C 24 43.100 43.100 42.096 1.004 17768 2598 1 6 . 1 1 27 27 LEU H H 24 6.720 6.720 7.549 -0.829 17768 2599 1 6 . 1 1 28 28 MET N N 25 116.900 116.900 115.748 1.152 17768 2600 1 6 . 1 1 28 28 MET HA H 25 4.510 4.510 4.153 0.357 17768 2601 1 6 . 1 1 28 28 MET CA C 25 55.900 55.900 58.529 -2.629 17768 2602 1 6 . 1 1 28 28 MET CB C 25 29.100 29.100 32.720 -3.620 17768 2603 1 6 . 1 1 28 28 MET H H 25 7.620 7.620 7.318 0.302 17768 2604 1 6 . 1 1 29 29 GLU N N 26 116.100 116.100 117.515 -1.415 17768 2605 1 6 . 1 1 29 29 GLU HA H 26 4.140 4.140 4.212 -0.072 17768 2606 1 6 . 1 1 29 29 GLU CA C 26 58.400 58.400 57.764 0.636 17768 2607 1 6 . 1 1 29 29 GLU CB C 26 30.300 30.300 29.706 0.594 17768 2608 1 6 . 1 1 29 29 GLU H H 26 8.060 8.060 7.801 0.259 17768 2609 1 6 . 1 1 30 30 MET N N 27 115.100 115.100 118.209 -3.109 17768 2610 1 6 . 1 1 30 30 MET HA H 27 4.450 4.450 4.478 -0.028 17768 2611 1 6 . 1 1 30 30 MET CA C 27 57.000 57.000 56.344 0.656 17768 2612 1 6 . 1 1 30 30 MET CB C 27 36.500 36.500 34.408 2.092 17768 2613 1 6 . 1 1 30 30 MET H H 27 7.920 7.920 7.326 0.594 17768 2614 1 6 . 1 1 31 31 VAL N N 28 107.100 107.100 117.462 -10.362 17768 2615 1 6 . 1 1 31 31 VAL HA H 28 4.710 4.710 4.227 0.483 17768 2616 1 6 . 1 1 31 31 VAL CA C 28 58.600 58.600 60.141 -1.541 17768 2617 1 6 . 1 1 31 31 VAL CB C 28 36.500 36.500 34.562 1.938 17768 2618 1 6 . 1 1 31 31 VAL H H 28 7.180 7.180 8.038 -0.858 17768 2619 1 6 . 1 1 32 32 ASN N N 29 115.300 115.300 123.207 -7.907 17768 2620 1 6 . 1 1 32 32 ASN HA H 29 4.700 4.700 4.830 -0.130 17768 2621 1 6 . 1 1 32 32 ASN CA C 29 55.800 55.800 53.991 1.809 17768 2622 1 6 . 1 1 32 32 ASN CB C 29 40.400 40.400 40.154 0.246 17768 2623 1 6 . 1 1 32 32 ASN H H 29 8.670 8.670 8.548 0.122 17768 2624 1 6 . 1 1 33 33 GLN N N 30 108.900 108.900 119.352 -10.452 17768 2625 1 6 . 1 1 33 33 GLN HA H 30 4.620 4.620 4.596 0.024 17768 2626 1 6 . 1 1 33 33 GLN CA C 30 55.600 55.600 54.337 1.263 17768 2627 1 6 . 1 1 33 33 GLN CB C 30 30.400 30.400 29.246 1.154 17768 2628 1 6 . 1 1 33 33 GLN H H 30 7.190 7.190 8.451 -1.261 17768 2629 1 6 . 1 1 34 34 VAL N N 31 122.000 122.000 122.065 -0.065 17768 2630 1 6 . 1 1 34 34 VAL HA H 31 4.910 4.910 4.968 -0.058 17768 2631 1 6 . 1 1 34 34 VAL CA C 31 62.600 62.600 61.790 0.810 17768 2632 1 6 . 1 1 34 34 VAL CB C 31 33.800 33.800 32.452 1.348 17768 2633 1 6 . 1 1 34 34 VAL H H 31 8.860 8.860 8.034 0.826 17768 2634 1 6 . 1 1 35 35 THR N N 32 119.200 119.200 123.442 -4.242 17768 2635 1 6 . 1 1 35 35 THR HA H 32 4.900 4.900 4.731 0.169 17768 2636 1 6 . 1 1 35 35 THR CA C 32 59.100 59.100 60.515 -1.415 17768 2637 1 6 . 1 1 35 35 THR CB C 32 70.100 70.100 70.993 -0.893 17768 2638 1 6 . 1 1 35 35 THR H H 32 8.910 8.910 8.721 0.189 17768 2639 1 6 . 1 1 36 36 GLU H H 33 8.200 8.200 8.698 -0.498 17768 2640 1 6 . 1 1 38 38 PRO HA H 35 4.120 4.120 4.583 -0.463 17768 2641 1 6 . 1 1 39 39 GLY N N 36 111.100 111.100 105.942 5.158 17768 2642 1 6 . 1 1 39 39 GLY CA C 36 44.700 44.700 45.384 -0.684 17768 2643 1 6 . 1 1 39 39 GLY H H 36 8.570 8.570 8.429 0.141 17768 2644 1 6 . 1 1 40 40 LYS HA H 37 3.820 3.820 4.067 -0.247 17768 2645 1 6 . 1 1 40 40 LYS CA C 37 58.800 58.800 58.035 0.765 17768 2646 1 6 . 1 1 40 40 LYS CB C 37 32.600 32.600 31.474 1.126 17768 2647 1 6 . 1 1 40 40 LYS H H 37 7.070 7.070 8.653 -1.583 17768 2648 1 6 . 1 1 41 41 ASP N N 38 116.100 116.100 115.801 0.299 17768 2649 1 6 . 1 1 41 41 ASP HA H 38 4.570 4.570 4.663 -0.093 17768 2650 1 6 . 1 1 41 41 ASP CA C 38 53.500 53.500 53.513 -0.013 17768 2651 1 6 . 1 1 41 41 ASP CB C 38 40.800 40.800 40.158 0.642 17768 2652 1 6 . 1 1 41 41 ASP H H 38 8.250 8.250 8.301 -0.051 17768 2653 1 6 . 1 1 42 42 ASP N N 39 123.300 123.300 122.744 0.556 17768 2654 1 6 . 1 1 42 42 ASP HA H 39 4.450 4.450 4.843 -0.393 17768 2655 1 6 . 1 1 42 42 ASP CA C 39 53.500 53.500 52.174 1.326 17768 2656 1 6 . 1 1 42 42 ASP CB C 39 39.300 39.300 40.248 -0.948 17768 2657 1 6 . 1 1 42 42 ASP H H 39 7.070 7.070 7.467 -0.397 17768 2658 1 6 . 1 1 43 43 PRO HA H 40 4.300 4.300 4.450 -0.150 17768 2659 1 6 . 1 1 43 43 PRO CA C 40 62.500 62.500 62.826 -0.326 17768 2660 1 6 . 1 1 43 43 PRO CB C 40 32.100 32.100 32.352 -0.252 17768 2661 1 6 . 1 1 44 44 TYR N N 41 122.700 122.700 119.470 3.230 17768 2662 1 6 . 1 1 44 44 TYR HA H 41 4.600 4.600 4.945 -0.345 17768 2663 1 6 . 1 1 44 44 TYR CA C 41 55.100 55.100 55.692 -0.592 17768 2664 1 6 . 1 1 44 44 TYR CB C 41 37.500 37.500 38.903 -1.403 17768 2665 1 6 . 1 1 44 44 TYR H H 41 8.200 8.200 8.501 -0.301 17768 2666 1 6 . 1 1 45 45 PRO HA H 42 5.600 5.600 5.275 0.325 17768 2667 1 6 . 1 1 45 45 PRO CA C 42 62.500 62.500 62.581 -0.081 17768 2668 1 6 . 1 1 45 45 PRO CB C 42 36.100 36.100 33.811 2.289 17768 2669 1 6 . 1 1 46 46 TYR N N 43 113.000 113.000 116.263 -3.263 17768 2670 1 6 . 1 1 46 46 TYR HA H 43 5.160 5.160 4.798 0.362 17768 2671 1 6 . 1 1 46 46 TYR CA C 43 57.700 57.700 56.788 0.912 17768 2672 1 6 . 1 1 46 46 TYR CB C 43 40.900 40.900 40.117 0.783 17768 2673 1 6 . 1 1 46 46 TYR H H 43 8.640 8.640 8.837 -0.197 17768 2674 1 6 . 1 1 47 47 VAL N N 44 118.300 118.300 120.018 -1.718 17768 2675 1 6 . 1 1 47 47 VAL HA H 44 5.500 5.500 4.772 0.728 17768 2676 1 6 . 1 1 47 47 VAL CA C 44 60.800 60.800 60.836 -0.036 17768 2677 1 6 . 1 1 47 47 VAL CB C 44 35.300 35.300 36.040 -0.740 17768 2678 1 6 . 1 1 47 47 VAL H H 44 8.210 8.210 8.151 0.059 17768 2679 1 6 . 1 1 48 48 VAL N N 45 127.100 127.100 122.836 4.264 17768 2680 1 6 . 1 1 48 48 VAL HA H 45 5.510 5.510 5.329 0.181 17768 2681 1 6 . 1 1 48 48 VAL CA C 45 59.700 59.700 59.503 0.197 17768 2682 1 6 . 1 1 48 48 VAL CB C 45 35.300 35.300 34.889 0.411 17768 2683 1 6 . 1 1 48 48 VAL H H 45 9.960 9.960 9.069 0.891 17768 2684 1 6 . 1 1 49 49 ILE N N 46 126.500 126.500 126.414 0.086 17768 2685 1 6 . 1 1 49 49 ILE HA H 46 3.990 3.990 4.918 -0.928 17768 2686 1 6 . 1 1 49 49 ILE CA C 46 60.900 60.900 60.699 0.201 17768 2687 1 6 . 1 1 49 49 ILE CB C 46 38.200 38.200 37.997 0.203 17768 2688 1 6 . 1 1 49 49 ILE H H 46 8.160 8.160 8.090 0.070 17768 2689 1 6 . 1 1 50 50 GLY N N 47 116.200 116.200 114.559 1.641 17768 2690 1 6 . 1 1 50 50 GLY CA C 47 44.900 44.900 46.061 -1.161 17768 2691 1 6 . 1 1 50 50 GLY H H 47 8.100 8.100 9.168 -1.068 17768 2692 1 6 . 1 1 51 51 ASP N N 48 118.000 118.000 118.286 -0.286 17768 2693 1 6 . 1 1 51 51 ASP HA H 48 4.490 4.490 5.063 -0.573 17768 2694 1 6 . 1 1 51 51 ASP CA C 48 54.900 54.900 52.670 2.230 17768 2695 1 6 . 1 1 51 51 ASP CB C 48 42.500 42.500 43.489 -0.989 17768 2696 1 6 . 1 1 51 51 ASP H H 48 8.150 8.150 8.262 -0.112 17768 2697 1 6 . 1 1 52 52 GLN N N 49 118.000 118.000 118.944 -0.944 17768 2698 1 6 . 1 1 52 52 GLN HA H 49 4.910 4.910 4.579 0.331 17768 2699 1 6 . 1 1 52 52 GLN CA C 49 55.000 55.000 54.157 0.843 17768 2700 1 6 . 1 1 52 52 GLN CB C 49 31.100 31.100 30.481 0.619 17768 2701 1 6 . 1 1 52 52 GLN H H 49 8.400 8.400 8.732 -0.332 17768 2702 1 6 . 1 1 53 53 SER N N 50 115.900 115.900 119.045 -3.145 17768 2703 1 6 . 1 1 53 53 SER CA C 50 58.200 58.200 58.796 -0.596 17768 2704 1 6 . 1 1 53 53 SER CB C 50 64.700 64.700 61.467 3.233 17768 2705 1 6 . 1 1 53 53 SER H H 50 8.770 8.770 8.733 0.037 17768 2706 1 6 . 1 1 56 56 PRO HA H 53 4.300 4.300 4.622 -0.322 17768 2707 1 6 . 1 1 57 57 PHE N N 54 126.200 126.200 123.914 2.286 17768 2708 1 6 . 1 1 57 57 PHE HA H 54 4.860 4.860 4.740 0.120 17768 2709 1 6 . 1 1 57 57 PHE CA C 54 53.100 53.100 57.568 -4.468 17768 2710 1 6 . 1 1 57 57 PHE CB C 54 40.400 40.400 40.133 0.267 17768 2711 1 6 . 1 1 57 57 PHE H H 54 8.620 8.620 8.610 0.010 17768 2712 1 6 . 1 1 59 59 THR HA H 56 4.910 4.910 4.450 0.460 17768 2713 1 6 . 1 1 60 60 LYS N N 57 123.900 123.900 120.996 2.904 17768 2714 1 6 . 1 1 60 60 LYS HA H 57 4.670 4.670 4.632 0.038 17768 2715 1 6 . 1 1 60 60 LYS CA C 57 56.900 56.900 55.858 1.042 17768 2716 1 6 . 1 1 60 60 LYS CB C 57 31.400 31.400 33.286 -1.887 17768 2717 1 6 . 1 1 60 60 LYS H H 57 8.760 8.760 8.467 0.293 17768 2718 1 6 . 1 1 61 61 SER N N 58 113.900 113.900 113.651 0.249 17768 2719 1 6 . 1 1 61 61 SER HA H 58 4.690 4.690 4.744 -0.054 17768 2720 1 6 . 1 1 61 61 SER CA C 58 55.000 55.000 58.069 -3.070 17768 2721 1 6 . 1 1 61 61 SER CB C 58 63.000 63.000 65.044 -2.045 17768 2722 1 6 . 1 1 61 61 SER H H 58 8.400 8.400 8.054 0.346 17768 2723 1 6 . 1 1 66 66 ASN N N 63 117.100 117.100 116.398 0.702 17768 2724 1 6 . 1 1 66 66 ASN HA H 63 5.660 5.660 5.154 0.506 17768 2725 1 6 . 1 1 66 66 ASN CA C 63 53.100 53.100 53.231 -0.131 17768 2726 1 6 . 1 1 66 66 ASN CB C 63 41.400 41.400 40.752 0.648 17768 2727 1 6 . 1 1 66 66 ASN H H 63 8.260 8.260 7.770 0.490 17768 2728 1 6 . 1 1 67 67 ILE N N 64 120.300 120.300 125.749 -5.449 17768 2729 1 6 . 1 1 67 67 ILE HA H 64 4.620 4.620 4.508 0.112 17768 2730 1 6 . 1 1 67 67 ILE CA C 64 61.300 61.300 58.753 2.547 17768 2731 1 6 . 1 1 67 67 ILE CB C 64 43.200 43.200 37.969 5.231 17768 2732 1 6 . 1 1 67 67 ILE H H 64 8.910 8.910 8.896 0.014 17768 2733 1 6 . 1 1 68 68 THR N N 65 124.100 124.100 120.708 3.392 17768 2734 1 6 . 1 1 68 68 THR HA H 65 5.490 5.490 4.748 0.742 17768 2735 1 6 . 1 1 68 68 THR CA C 65 61.900 61.900 60.855 1.045 17768 2736 1 6 . 1 1 68 68 THR CB C 65 70.200 70.200 70.567 -0.367 17768 2737 1 6 . 1 1 68 68 THR H H 65 8.940 8.940 8.590 0.350 17768 2738 1 6 . 1 1 69 69 MET N N 66 126.700 126.700 125.552 1.148 17768 2739 1 6 . 1 1 69 69 MET HA H 66 5.050 5.050 4.916 0.134 17768 2740 1 6 . 1 1 69 69 MET CA C 66 55.100 55.100 54.605 0.495 17768 2741 1 6 . 1 1 69 69 MET CB C 66 38.100 38.100 38.096 0.004 17768 2742 1 6 . 1 1 69 69 MET H H 66 9.200 9.200 8.996 0.204 17768 2743 1 6 . 1 1 70 70 ASP N N 67 123.500 123.500 121.104 2.396 17768 2744 1 6 . 1 1 70 70 ASP HA H 67 5.410 5.410 5.389 0.021 17768 2745 1 6 . 1 1 70 70 ASP CA C 67 53.000 53.000 53.341 -0.341 17768 2746 1 6 . 1 1 70 70 ASP CB C 67 43.500 43.500 45.158 -1.658 17768 2747 1 6 . 1 1 70 70 ASP H H 67 7.720 7.720 8.300 -0.580 17768 2748 1 6 . 1 1 71 71 PHE N N 68 116.900 116.900 116.683 0.217 17768 2749 1 6 . 1 1 71 71 PHE HA H 68 4.830 4.830 5.321 -0.491 17768 2750 1 6 . 1 1 71 71 PHE CA C 68 57.000 57.000 55.302 1.698 17768 2751 1 6 . 1 1 71 71 PHE CB C 68 43.000 43.000 41.515 1.485 17768 2752 1 6 . 1 1 71 71 PHE H H 68 9.130 9.130 8.695 0.435 17768 2753 1 6 . 1 1 72 72 HIS N N 69 120.400 120.400 119.719 0.681 17768 2754 1 6 . 1 1 72 72 HIS HA H 69 5.430 5.430 5.072 0.358 17768 2755 1 6 . 1 1 72 72 HIS CA C 69 55.200 55.200 54.112 1.088 17768 2756 1 6 . 1 1 72 72 HIS CB C 69 35.100 35.100 32.287 2.813 17768 2757 1 6 . 1 1 72 72 HIS H H 69 9.350 9.350 9.278 0.072 17768 2758 1 6 . 1 1 73 73 VAL N N 70 124.900 124.900 122.456 2.444 17768 2759 1 6 . 1 1 73 73 VAL HA H 70 4.440 4.440 4.383 0.057 17768 2760 1 6 . 1 1 73 73 VAL CA C 70 62.000 62.000 61.207 0.793 17768 2761 1 6 . 1 1 73 73 VAL CB C 70 34.300 34.300 33.694 0.606 17768 2762 1 6 . 1 1 73 73 VAL H H 70 9.610 9.610 8.513 1.097 17768 2763 1 6 . 1 1 74 74 TRP N N 71 129.500 129.500 126.008 3.492 17768 2764 1 6 . 1 1 74 74 TRP HA H 71 4.940 4.940 5.607 -0.667 17768 2765 1 6 . 1 1 74 74 TRP CA C 71 55.800 55.800 55.330 0.470 17768 2766 1 6 . 1 1 74 74 TRP CB C 71 31.000 31.000 33.952 -2.952 17768 2767 1 6 . 1 1 74 74 TRP H H 71 8.790 8.790 8.750 0.040 17768 2768 1 6 . 1 1 75 75 GLY CA C 72 44.400 44.400 45.209 -0.809 17768 2769 1 6 . 1 1 76 76 GLY N N 73 105.500 105.500 105.676 -0.176 17768 2770 1 6 . 1 1 76 76 GLY CA C 73 44.800 44.800 45.142 -0.342 17768 2771 1 6 . 1 1 76 76 GLY H H 73 8.710 8.710 8.407 0.303 17768 2772 1 6 . 1 1 77 77 THR N N 74 114.200 114.200 116.421 -2.221 17768 2773 1 6 . 1 1 77 77 THR HA H 74 4.460 4.460 4.521 -0.061 17768 2774 1 6 . 1 1 77 77 THR CA C 74 62.700 62.700 62.809 -0.109 17768 2775 1 6 . 1 1 77 77 THR CB C 74 70.000 70.000 69.619 0.381 17768 2776 1 6 . 1 1 77 77 THR H H 74 9.010 9.010 8.098 0.912 17768 2777 1 6 . 1 1 78 78 THR N N 75 110.800 110.800 114.913 -4.113 17768 2778 1 6 . 1 1 78 78 THR CA C 75 59.100 59.100 60.393 -1.293 17768 2779 1 6 . 1 1 78 78 THR H H 75 7.960 7.960 7.747 0.213 17768 2780 1 6 . 1 1 79 79 ARG CA C 76 60.300 60.300 58.584 1.716 17768 2781 1 6 . 1 1 79 79 ARG CB C 76 29.600 29.600 29.756 -0.156 17768 2782 1 6 . 1 1 80 80 ALA N N 77 120.500 120.500 121.061 -0.561 17768 2783 1 6 . 1 1 80 80 ALA HA H 77 4.020 4.020 4.242 -0.222 17768 2784 1 6 . 1 1 80 80 ALA CA C 77 55.400 55.400 54.352 1.048 17768 2785 1 6 . 1 1 80 80 ALA CB C 77 18.700 18.700 18.118 0.582 17768 2786 1 6 . 1 1 80 80 ALA H H 77 8.290 8.290 8.191 0.099 17768 2787 1 6 . 1 1 81 81 GLU N N 78 118.800 118.800 120.157 -1.357 17768 2788 1 6 . 1 1 81 81 GLU HA H 78 4.040 4.040 4.196 -0.156 17768 2789 1 6 . 1 1 81 81 GLU CA C 78 59.700 59.700 58.893 0.807 17768 2790 1 6 . 1 1 81 81 GLU CB C 78 30.500 30.500 29.192 1.308 17768 2791 1 6 . 1 1 81 81 GLU H H 78 7.930 7.930 7.907 0.023 17768 2792 1 6 . 1 1 82 82 ALA N N 79 119.700 119.700 120.816 -1.116 17768 2793 1 6 . 1 1 82 82 ALA HA H 79 3.880 3.880 3.975 -0.095 17768 2794 1 6 . 1 1 82 82 ALA CA C 79 55.500 55.500 55.449 0.051 17768 2795 1 6 . 1 1 82 82 ALA CB C 79 18.400 18.400 18.263 0.137 17768 2796 1 6 . 1 1 82 82 ALA H H 79 7.470 7.470 7.777 -0.307 17768 2797 1 6 . 1 1 83 83 GLN N N 80 120.700 120.700 116.706 3.994 17768 2798 1 6 . 1 1 83 83 GLN HA H 80 3.830 3.830 4.071 -0.241 17768 2799 1 6 . 1 1 83 83 GLN CA C 80 59.200 59.200 57.858 1.342 17768 2800 1 6 . 1 1 83 83 GLN CB C 80 28.700 28.700 27.913 0.787 17768 2801 1 6 . 1 1 83 83 GLN H H 80 8.690 8.690 7.660 1.030 17768 2802 1 6 . 1 1 84 84 ASP N N 81 123.100 123.100 121.671 1.429 17768 2803 1 6 . 1 1 84 84 ASP HA H 81 4.370 4.370 4.457 -0.087 17768 2804 1 6 . 1 1 84 84 ASP CA C 81 58.500 58.500 57.553 0.947 17768 2805 1 6 . 1 1 84 84 ASP CB C 81 40.300 40.300 40.864 -0.564 17768 2806 1 6 . 1 1 84 84 ASP H H 81 8.480 8.480 8.116 0.364 17768 2807 1 6 . 1 1 85 85 ILE N N 82 119.300 119.300 116.883 2.417 17768 2808 1 6 . 1 1 85 85 ILE HA H 82 3.540 3.540 3.771 -0.231 17768 2809 1 6 . 1 1 85 85 ILE CA C 82 66.700 66.700 65.186 1.514 17768 2810 1 6 . 1 1 85 85 ILE CB C 82 38.500 38.500 37.432 1.068 17768 2811 1 6 . 1 1 85 85 ILE H H 82 8.340 8.340 8.626 -0.286 17768 2812 1 6 . 1 1 86 86 SER N N 83 114.800 114.800 116.148 -1.348 17768 2813 1 6 . 1 1 86 86 SER HA H 83 4.560 4.560 4.129 0.431 17768 2814 1 6 . 1 1 86 86 SER CA C 83 63.500 63.500 61.834 1.666 17768 2815 1 6 . 1 1 86 86 SER H H 83 7.880 7.880 7.942 -0.062 17768 2816 1 6 . 1 1 87 87 SER N N 84 117.400 117.400 117.508 -0.108 17768 2817 1 6 . 1 1 87 87 SER HA H 84 4.400 4.400 4.222 0.178 17768 2818 1 6 . 1 1 87 87 SER CA C 84 58.100 58.100 61.754 -3.654 17768 2819 1 6 . 1 1 87 87 SER H H 84 8.320 8.320 8.192 0.128 17768 2820 1 6 . 1 1 88 88 ARG N N 85 121.100 121.100 120.856 0.244 17768 2821 1 6 . 1 1 88 88 ARG HA H 85 4.090 4.090 4.268 -0.178 17768 2822 1 6 . 1 1 88 88 ARG CA C 85 58.700 58.700 58.682 0.018 17768 2823 1 6 . 1 1 88 88 ARG H H 85 7.780 7.780 7.946 -0.166 17768 2824 1 6 . 1 1 89 89 VAL N N 86 121.200 121.200 121.311 -0.111 17768 2825 1 6 . 1 1 89 89 VAL HA H 86 3.360 3.360 3.687 -0.327 17768 2826 1 6 . 1 1 89 89 VAL CA C 86 67.500 67.500 66.520 0.980 17768 2827 1 6 . 1 1 89 89 VAL CB C 86 31.000 31.000 31.416 -0.416 17768 2828 1 6 . 1 1 89 89 VAL H H 86 8.190 8.190 8.443 -0.253 17768 2829 1 6 . 1 1 90 90 LEU N N 87 117.500 117.500 119.475 -1.975 17768 2830 1 6 . 1 1 90 90 LEU HA H 87 3.690 3.690 4.121 -0.431 17768 2831 1 6 . 1 1 90 90 LEU CA C 87 58.300 58.300 58.122 0.178 17768 2832 1 6 . 1 1 90 90 LEU CB C 87 41.300 41.300 41.026 0.274 17768 2833 1 6 . 1 1 90 90 LEU H H 87 7.330 7.330 8.756 -1.426 17768 2834 1 6 . 1 1 91 91 GLU N N 88 118.500 118.500 120.257 -1.757 17768 2835 1 6 . 1 1 91 91 GLU HA H 88 3.620 3.620 3.977 -0.357 17768 2836 1 6 . 1 1 91 91 GLU CA C 88 59.100 59.100 58.939 0.161 17768 2837 1 6 . 1 1 91 91 GLU CB C 88 30.600 30.600 29.060 1.540 17768 2838 1 6 . 1 1 91 91 GLU H H 88 7.810 7.810 7.905 -0.095 17768 2839 1 6 . 1 1 92 92 ALA N N 89 121.800 121.800 121.094 0.706 17768 2840 1 6 . 1 1 92 92 ALA HA H 89 3.060 3.060 3.953 -0.893 17768 2841 1 6 . 1 1 92 92 ALA CA C 89 54.400 54.400 54.673 -0.273 17768 2842 1 6 . 1 1 92 92 ALA CB C 89 20.200 20.200 18.838 1.362 17768 2843 1 6 . 1 1 92 92 ALA H H 89 7.820 7.820 7.720 0.100 17768 2844 1 6 . 1 1 93 93 LEU N N 90 113.600 113.600 118.918 -5.318 17768 2845 1 6 . 1 1 93 93 LEU HA H 90 4.020 4.020 4.261 -0.241 17768 2846 1 6 . 1 1 93 93 LEU CA C 90 57.200 57.200 58.070 -0.870 17768 2847 1 6 . 1 1 93 93 LEU CB C 90 43.700 43.700 42.095 1.605 17768 2848 1 6 . 1 1 93 93 LEU H H 90 7.570 7.570 8.058 -0.488 17768 2849 1 6 . 1 1 94 94 THR N N 91 102.400 102.400 111.062 -8.662 17768 2850 1 6 . 1 1 94 94 THR HA H 91 4.510 4.510 4.410 0.100 17768 2851 1 6 . 1 1 94 94 THR CA C 91 61.500 61.500 62.795 -1.295 17768 2852 1 6 . 1 1 94 94 THR CB C 91 71.300 71.300 68.556 2.744 17768 2853 1 6 . 1 1 94 94 THR H H 91 7.280 7.280 7.749 -0.469 17768 2854 1 6 . 1 1 95 95 TYR N N 92 123.600 123.600 124.262 -0.662 17768 2855 1 6 . 1 1 95 95 TYR HA H 92 4.330 4.330 4.331 -0.001 17768 2856 1 6 . 1 1 95 95 TYR CA C 92 59.700 59.700 59.780 -0.080 17768 2857 1 6 . 1 1 95 95 TYR CB C 92 37.600 37.600 39.671 -2.071 17768 2858 1 6 . 1 1 95 95 TYR H H 92 7.900 7.900 7.970 -0.070 17768 2859 1 6 . 1 1 96 96 LYS N N 93 117.500 117.500 119.953 -2.453 17768 2860 1 6 . 1 1 96 96 LYS HA H 93 4.550 4.550 4.508 0.042 17768 2861 1 6 . 1 1 96 96 LYS CA C 93 53.700 53.700 52.924 0.776 17768 2862 1 6 . 1 1 96 96 LYS CB C 93 33.500 33.500 32.599 0.901 17768 2863 1 6 . 1 1 96 96 LYS H H 93 7.000 7.000 7.362 -0.362 17768 2864 1 6 . 1 1 97 97 PRO HA H 94 4.370 4.370 4.302 0.068 17768 2865 1 6 . 1 1 97 97 PRO CA C 94 63.600 63.600 62.440 1.161 17768 2866 1 6 . 1 1 97 97 PRO CB C 94 32.700 32.700 32.449 0.251 17768 2867 1 6 . 1 1 98 98 LEU N N 95 125.400 125.400 122.911 2.489 17768 2868 1 6 . 1 1 98 98 LEU HA H 95 4.620 4.620 4.434 0.186 17768 2869 1 6 . 1 1 98 98 LEU CA C 95 53.800 53.800 54.782 -0.982 17768 2870 1 6 . 1 1 98 98 LEU CB C 95 43.600 43.600 41.129 2.471 17768 2871 1 6 . 1 1 98 98 LEU H H 95 8.380 8.380 8.560 -0.180 17768 2872 1 6 . 1 1 99 99 MET N N 96 123.100 123.100 123.344 -0.244 17768 2873 1 6 . 1 1 99 99 MET HA H 96 5.480 5.480 5.123 0.357 17768 2874 1 6 . 1 1 99 99 MET CA C 96 55.200 55.200 54.699 0.501 17768 2875 1 6 . 1 1 99 99 MET CB C 96 37.200 37.200 37.124 0.076 17768 2876 1 6 . 1 1 99 99 MET H H 96 8.480 8.480 8.115 0.365 17768 2877 1 6 . 1 1 100 100 PHE N N 97 122.900 122.900 125.016 -2.116 17768 2878 1 6 . 1 1 100 100 PHE HA H 97 4.390 4.390 4.977 -0.587 17768 2879 1 6 . 1 1 100 100 PHE CA C 97 60.300 60.300 57.553 2.747 17768 2880 1 6 . 1 1 100 100 PHE CB C 97 43.100 43.100 42.010 1.090 17768 2881 1 6 . 1 1 100 100 PHE H H 97 8.640 8.640 9.110 -0.470 17768 2882 1 6 . 1 1 101 101 GLU N N 98 125.300 125.300 126.231 -0.931 17768 2883 1 6 . 1 1 101 101 GLU HA H 98 3.430 3.430 3.610 -0.180 17768 2884 1 6 . 1 1 101 101 GLU CA C 98 58.200 58.200 58.012 0.188 17768 2885 1 6 . 1 1 101 101 GLU CB C 98 28.400 28.400 28.384 0.016 17768 2886 1 6 . 1 1 101 101 GLU H H 98 8.640 8.640 8.513 0.127 17768 2887 1 6 . 1 1 102 102 GLY N N 99 107.100 107.100 105.223 1.877 17768 2888 1 6 . 1 1 102 102 GLY CA C 99 45.700 45.700 44.591 1.109 17768 2889 1 6 . 1 1 102 102 GLY H H 99 8.250 8.250 7.447 0.803 17768 2890 1 6 . 1 1 103 103 PHE N N 100 120.200 120.200 121.017 -0.817 17768 2891 1 6 . 1 1 103 103 PHE HA H 100 4.730 4.730 4.619 0.111 17768 2892 1 6 . 1 1 103 103 PHE CA C 100 57.900 57.900 56.096 1.804 17768 2893 1 6 . 1 1 103 103 PHE CB C 100 43.000 43.000 41.060 1.940 17768 2894 1 6 . 1 1 103 103 PHE H H 100 8.310 8.310 8.044 0.266 17768 2895 1 6 . 1 1 104 104 THR N N 101 116.100 116.100 119.638 -3.538 17768 2896 1 6 . 1 1 104 104 THR HA H 101 4.970 4.970 4.482 0.488 17768 2897 1 6 . 1 1 104 104 THR CA C 101 61.900 61.900 61.533 0.367 17768 2898 1 6 . 1 1 104 104 THR CB C 101 71.400 71.400 70.478 0.922 17768 2899 1 6 . 1 1 104 104 THR H H 101 8.250 8.250 8.423 -0.173 17768 2900 1 6 . 1 1 105 105 PHE N N 102 123.200 123.200 125.449 -2.249 17768 2901 1 6 . 1 1 105 105 PHE HA H 102 5.610 5.610 5.111 0.499 17768 2902 1 6 . 1 1 105 105 PHE CA C 102 55.600 55.600 55.286 0.314 17768 2903 1 6 . 1 1 105 105 PHE CB C 102 42.600 42.600 41.018 1.582 17768 2904 1 6 . 1 1 105 105 PHE H H 102 8.840 8.840 8.062 0.778 17768 2905 1 6 . 1 1 106 106 VAL N N 103 120.000 120.000 122.544 -2.544 17768 2906 1 6 . 1 1 106 106 VAL HA H 103 4.500 4.500 4.447 0.053 17768 2907 1 6 . 1 1 106 106 VAL CA C 103 61.200 61.200 60.695 0.505 17768 2908 1 6 . 1 1 106 106 VAL CB C 103 35.200 35.200 34.859 0.341 17768 2909 1 6 . 1 1 106 106 VAL H H 103 8.460 8.460 9.187 -0.727 17768 2910 1 6 . 1 1 107 107 ALA N N 104 130.400 130.400 130.922 -0.522 17768 2911 1 6 . 1 1 107 107 ALA HA H 104 3.840 3.840 4.700 -0.860 17768 2912 1 6 . 1 1 107 107 ALA CA C 104 52.400 52.400 51.544 0.856 17768 2913 1 6 . 1 1 107 107 ALA CB C 104 17.800 17.800 19.905 -2.105 17768 2914 1 6 . 1 1 107 107 ALA H H 104 9.210 9.210 8.523 0.687 17768 2915 1 6 . 1 1 108 108 LYS N N 105 127.100 127.100 124.077 3.023 17768 2916 1 6 . 1 1 108 108 LYS HA H 105 4.230 4.230 4.645 -0.415 17768 2917 1 6 . 1 1 108 108 LYS CA C 105 56.200 56.200 55.574 0.626 17768 2918 1 6 . 1 1 108 108 LYS H H 105 8.670 8.670 8.938 -0.269 17768 2919 1 6 . 1 1 115 115 VAL HA H 112 4.500 4.500 4.561 -0.061 17768 2920 1 6 . 1 1 115 115 VAL CA C 112 62.200 62.200 60.678 1.522 17768 2921 1 6 . 1 1 115 115 VAL CB C 112 33.500 33.500 33.660 -0.160 17768 2922 1 6 . 1 1 116 116 ILE N N 113 125.200 125.200 122.667 2.533 17768 2923 1 6 . 1 1 116 116 ILE HA H 113 4.520 4.520 4.519 0.001 17768 2924 1 6 . 1 1 116 116 ILE CA C 113 59.900 59.900 60.013 -0.112 17768 2925 1 6 . 1 1 116 116 ILE CB C 113 41.700 41.700 39.226 2.474 17768 2926 1 6 . 1 1 116 116 ILE H H 113 8.760 8.760 8.180 0.580 17768 2927 1 6 . 1 1 117 117 THR N N 114 119.000 119.000 116.344 2.656 17768 2928 1 6 . 1 1 117 117 THR HA H 114 4.560 4.560 4.430 0.130 17768 2929 1 6 . 1 1 117 117 THR CA C 114 62.300 62.300 62.026 0.274 17768 2930 1 6 . 1 1 117 117 THR CB C 114 69.400 69.400 69.823 -0.423 17768 2931 1 6 . 1 1 117 117 THR H H 114 8.380 8.380 8.186 0.194 17768 2932 1 6 . 1 1 118 118 ASP N N 115 126.200 126.200 126.179 0.021 17768 2933 1 6 . 1 1 118 118 ASP HA H 115 4.650 4.650 4.817 -0.167 17768 2934 1 6 . 1 1 118 118 ASP CA C 115 54.500 54.500 53.205 1.295 17768 2935 1 6 . 1 1 118 118 ASP CB C 115 43.300 43.300 42.245 1.056 17768 2936 1 6 . 1 1 118 118 ASP H H 115 8.920 8.920 8.370 0.550 17768 2937 1 6 . 1 1 119 119 THR HA H 116 3.990 3.990 4.062 -0.072 17768 2938 1 6 . 1 1 119 119 THR CA C 116 64.800 64.800 64.280 0.520 17768 2939 1 6 . 1 1 119 119 THR CB C 116 69.200 69.200 68.817 0.383 17768 2940 1 6 . 1 1 120 120 ASP N N 117 120.500 120.500 120.716 -0.216 17768 2941 1 6 . 1 1 120 120 ASP CA C 117 54.800 54.800 54.424 0.376 17768 2942 1 6 . 1 1 120 120 ASP CB C 117 39.700 39.700 40.842 -1.142 17768 2943 1 6 . 1 1 120 120 ASP H H 117 8.360 8.360 8.192 0.168 17768 2944 1 6 . 1 1 121 121 GLY N N 118 108.600 108.600 109.334 -0.734 17768 2945 1 6 . 1 1 121 121 GLY CA C 118 45.800 45.800 45.213 0.587 17768 2946 1 6 . 1 1 121 121 GLY H H 118 8.310 8.310 7.818 0.492 17768 2947 1 6 . 1 1 122 122 VAL N N 119 118.600 118.600 119.278 -0.678 17768 2948 1 6 . 1 1 122 122 VAL HA H 119 4.200 4.200 4.314 -0.114 17768 2949 1 6 . 1 1 122 122 VAL CA C 119 63.200 63.200 60.902 2.298 17768 2950 1 6 . 1 1 122 122 VAL CB C 119 36.000 36.000 33.309 2.691 17768 2951 1 6 . 1 1 122 122 VAL H H 119 8.500 8.500 7.776 0.724 17768 2952 1 6 . 1 1 123 123 THR N N 120 123.300 123.300 122.383 0.917 17768 2953 1 6 . 1 1 123 123 THR HA H 120 4.030 4.030 4.151 -0.121 17768 2954 1 6 . 1 1 123 123 THR CA C 120 64.800 64.800 63.667 1.133 17768 2955 1 6 . 1 1 123 123 THR CB C 120 68.400 68.400 69.334 -0.934 17768 2956 1 6 . 1 1 123 123 THR H H 120 9.700 9.700 8.613 1.087 17768 2957 1 6 . 1 1 124 124 LYS N N 121 125.500 125.500 128.446 -2.946 17768 2958 1 6 . 1 1 124 124 LYS HA H 121 4.550 4.550 4.580 -0.030 17768 2959 1 6 . 1 1 124 124 LYS CA C 121 54.300 54.300 55.258 -0.958 17768 2960 1 6 . 1 1 124 124 LYS H H 121 8.650 8.650 8.390 0.260 17768 2961 1 6 . 1 1 125 125 HIS N N 122 121.400 121.400 123.707 -2.307 17768 2962 1 6 . 1 1 125 125 HIS HA H 122 5.080 5.080 5.657 -0.577 17768 2963 1 6 . 1 1 125 125 HIS CA C 122 51.600 51.600 53.365 -1.765 17768 2964 1 6 . 1 1 125 125 HIS CB C 122 31.600 31.600 32.971 -1.371 17768 2965 1 6 . 1 1 125 125 HIS H H 122 8.580 8.580 8.388 0.192 17768 2966 1 6 . 1 1 126 126 GLY N N 123 114.000 114.000 109.017 4.983 17768 2967 1 6 . 1 1 126 126 GLY CA C 123 44.200 44.200 44.344 -0.144 17768 2968 1 6 . 1 1 126 126 GLY H H 123 10.010 10.010 8.724 1.286 17768 2969 1 6 . 1 1 127 127 ILE N N 124 124.000 124.000 124.989 -0.989 17768 2970 1 6 . 1 1 127 127 ILE HA H 124 4.480 4.480 4.705 -0.225 17768 2971 1 6 . 1 1 127 127 ILE CA C 124 60.700 60.700 59.032 1.668 17768 2972 1 6 . 1 1 127 127 ILE CB C 124 41.100 41.100 40.701 0.399 17768 2973 1 6 . 1 1 127 127 ILE H H 124 8.740 8.740 8.303 0.437 17768 2974 1 6 . 1 1 128 128 ILE N N 125 126.200 126.200 128.640 -2.440 17768 2975 1 6 . 1 1 128 128 ILE HA H 125 4.780 4.780 4.231 0.549 17768 2976 1 6 . 1 1 128 128 ILE CA C 125 60.100 60.100 59.904 0.196 17768 2977 1 6 . 1 1 128 128 ILE CB C 125 41.800 41.800 40.247 1.553 17768 2978 1 6 . 1 1 128 128 ILE H H 125 8.640 8.640 8.947 -0.307 17768 2979 1 6 . 1 1 129 129 LYS N N 126 126.300 126.300 126.826 -0.526 17768 2980 1 6 . 1 1 129 129 LYS HA H 126 5.410 5.410 4.372 1.038 17768 2981 1 6 . 1 1 129 129 LYS CA C 126 55.600 55.600 55.126 0.474 17768 2982 1 6 . 1 1 129 129 LYS CB C 126 36.100 36.100 34.004 2.096 17768 2983 1 6 . 1 1 129 129 LYS H H 126 8.990 8.990 8.231 0.759 17768 2984 1 6 . 1 1 130 130 VAL N N 127 126.300 126.300 120.513 5.787 17768 2985 1 6 . 1 1 130 130 VAL HA H 127 4.560 4.560 4.153 0.407 17768 2986 1 6 . 1 1 130 130 VAL CA C 127 61.100 61.100 60.470 0.630 17768 2987 1 6 . 1 1 130 130 VAL CB C 127 36.000 36.000 36.153 -0.153 17768 2988 1 6 . 1 1 130 130 VAL H H 127 8.880 8.880 8.624 0.256 17768 2989 1 6 . 1 1 131 131 ARG N N 128 126.600 126.600 126.195 0.405 17768 2990 1 6 . 1 1 131 131 ARG HA H 128 4.960 4.960 5.180 -0.220 17768 2991 1 6 . 1 1 131 131 ARG CA C 128 55.600 55.600 53.801 1.799 17768 2992 1 6 . 1 1 131 131 ARG CB C 128 32.600 32.600 33.707 -1.107 17768 2993 1 6 . 1 1 131 131 ARG H H 128 8.720 8.720 8.162 0.558 17768 2994 1 6 . 1 1 132 132 PHE N N 129 125.700 125.700 123.051 2.649 17768 2995 1 6 . 1 1 132 132 PHE HA H 129 5.610 5.610 5.617 -0.007 17768 2996 1 6 . 1 1 132 132 PHE CA C 129 56.600 56.600 55.982 0.618 17768 2997 1 6 . 1 1 132 132 PHE CB C 129 42.400 42.400 42.856 -0.456 17768 2998 1 6 . 1 1 132 132 PHE H H 129 9.720 9.720 9.110 0.610 17768 2999 1 6 . 1 1 133 133 THR N N 130 114.700 114.700 116.988 -2.288 17768 3000 1 6 . 1 1 133 133 THR HA H 130 5.070 5.070 5.020 0.050 17768 3001 1 6 . 1 1 133 133 THR CA C 130 61.800 61.800 61.742 0.058 17768 3002 1 6 . 1 1 133 133 THR CB C 130 71.100 71.100 72.490 -1.391 17768 3003 1 6 . 1 1 133 133 THR H H 130 9.100 9.100 9.240 -0.140 17768 3004 1 6 . 1 1 134 134 ILE N N 131 123.000 123.000 125.498 -2.498 17768 3005 1 6 . 1 1 134 134 ILE CA C 131 61.400 61.400 59.126 2.274 17768 3006 1 6 . 1 1 134 134 ILE H H 131 8.400 8.400 8.377 0.023 17768 3007 1 7 . 1 1 6 6 TRP HA H 3 4.240 4.240 4.951 -0.711 17768 3008 1 7 . 1 1 6 6 TRP CB C 3 29.900 29.900 30.741 -0.841 17768 3009 1 7 . 1 1 8 8 LEU CA C 5 57.800 57.800 57.358 0.442 17768 3010 1 7 . 1 1 8 8 LEU CB C 5 39.700 39.700 41.688 -1.988 17768 3011 1 7 . 1 1 9 9 ALA N N 6 122.500 122.500 120.360 2.140 17768 3012 1 7 . 1 1 9 9 ALA HA H 6 2.980 2.980 3.942 -0.962 17768 3013 1 7 . 1 1 9 9 ALA CA C 6 54.700 54.700 54.743 -0.043 17768 3014 1 7 . 1 1 9 9 ALA CB C 6 18.800 18.800 17.745 1.055 17768 3015 1 7 . 1 1 9 9 ALA H H 6 8.150 8.150 8.301 -0.151 17768 3016 1 7 . 1 1 10 10 SER N N 7 112.300 112.300 114.899 -2.599 17768 3017 1 7 . 1 1 10 10 SER HA H 7 3.660 3.660 4.198 -0.538 17768 3018 1 7 . 1 1 10 10 SER CA C 7 62.300 62.300 61.158 1.142 17768 3019 1 7 . 1 1 10 10 SER H H 7 7.910 7.910 7.883 0.027 17768 3020 1 7 . 1 1 11 11 ARG N N 8 122.300 122.300 122.609 -0.309 17768 3021 1 7 . 1 1 11 11 ARG HA H 8 3.950 3.950 4.084 -0.134 17768 3022 1 7 . 1 1 11 11 ARG CA C 8 58.600 58.600 57.597 1.003 17768 3023 1 7 . 1 1 11 11 ARG CB C 8 29.800 29.800 29.772 0.028 17768 3024 1 7 . 1 1 11 11 ARG H H 8 7.390 7.390 7.622 -0.232 17768 3025 1 7 . 1 1 12 12 ALA N N 9 121.500 121.500 122.512 -1.012 17768 3026 1 7 . 1 1 12 12 ALA HA H 9 3.870 3.870 3.732 0.138 17768 3027 1 7 . 1 1 12 12 ALA CA C 9 55.000 55.000 54.378 0.622 17768 3028 1 7 . 1 1 12 12 ALA CB C 9 19.200 19.200 17.009 2.191 17768 3029 1 7 . 1 1 12 12 ALA H H 9 7.720 7.720 7.822 -0.102 17768 3030 1 7 . 1 1 13 13 LEU N N 10 119.000 119.000 117.497 1.503 17768 3031 1 7 . 1 1 13 13 LEU HA H 10 2.910 2.910 4.023 -1.113 17768 3032 1 7 . 1 1 13 13 LEU CA C 10 57.600 57.600 57.419 0.181 17768 3033 1 7 . 1 1 13 13 LEU CB C 10 40.000 40.000 40.316 -0.315 17768 3034 1 7 . 1 1 13 13 LEU H H 10 7.940 7.940 7.283 0.657 17768 3035 1 7 . 1 1 14 14 GLN N N 11 119.300 119.300 118.986 0.314 17768 3036 1 7 . 1 1 14 14 GLN HA H 11 3.350 3.350 3.966 -0.616 17768 3037 1 7 . 1 1 14 14 GLN CA C 11 60.700 60.700 58.946 1.754 17768 3038 1 7 . 1 1 14 14 GLN CB C 11 28.000 28.000 28.594 -0.594 17768 3039 1 7 . 1 1 14 14 GLN H H 11 7.390 7.390 8.124 -0.734 17768 3040 1 7 . 1 1 15 15 LYS N N 12 116.200 116.200 119.181 -2.981 17768 3041 1 7 . 1 1 15 15 LYS HA H 12 3.620 3.620 4.126 -0.506 17768 3042 1 7 . 1 1 15 15 LYS CA C 12 58.300 58.300 58.747 -0.447 17768 3043 1 7 . 1 1 15 15 LYS CB C 12 31.800 31.800 31.252 0.548 17768 3044 1 7 . 1 1 15 15 LYS H H 12 7.470 7.470 7.512 -0.042 17768 3045 1 7 . 1 1 16 16 ALA N N 13 121.700 121.700 122.461 -0.761 17768 3046 1 7 . 1 1 16 16 ALA HA H 13 4.170 4.170 4.635 -0.465 17768 3047 1 7 . 1 1 16 16 ALA CA C 13 55.400 55.400 54.679 0.721 17768 3048 1 7 . 1 1 16 16 ALA CB C 13 19.600 19.600 18.423 1.177 17768 3049 1 7 . 1 1 16 16 ALA H H 13 8.560 8.560 8.018 0.542 17768 3050 1 7 . 1 1 17 17 THR N N 14 108.700 108.700 115.873 -7.173 17768 3051 1 7 . 1 1 17 17 THR HA H 14 3.650 3.650 4.097 -0.447 17768 3052 1 7 . 1 1 17 17 THR CA C 14 66.500 66.500 66.870 -0.369 17768 3053 1 7 . 1 1 17 17 THR CB C 14 69.300 69.300 68.619 0.681 17768 3054 1 7 . 1 1 17 17 THR H H 14 8.210 8.210 8.171 0.039 17768 3055 1 7 . 1 1 18 18 VAL N N 15 122.600 122.600 121.829 0.771 17768 3056 1 7 . 1 1 18 18 VAL HA H 15 3.400 3.400 3.698 -0.298 17768 3057 1 7 . 1 1 18 18 VAL CA C 15 68.400 68.400 66.284 2.116 17768 3058 1 7 . 1 1 18 18 VAL CB C 15 31.500 31.500 31.703 -0.203 17768 3059 1 7 . 1 1 18 18 VAL H H 15 7.570 7.570 8.189 -0.619 17768 3060 1 7 . 1 1 19 19 GLU N N 16 117.400 117.400 119.127 -1.727 17768 3061 1 7 . 1 1 19 19 GLU HA H 16 4.170 4.170 4.197 -0.027 17768 3062 1 7 . 1 1 19 19 GLU CA C 16 59.700 59.700 59.229 0.471 17768 3063 1 7 . 1 1 19 19 GLU CB C 16 29.200 29.200 29.328 -0.129 17768 3064 1 7 . 1 1 19 19 GLU H H 16 7.560 7.560 8.053 -0.493 17768 3065 1 7 . 1 1 20 20 ASN N N 17 120.900 120.900 119.655 1.245 17768 3066 1 7 . 1 1 20 20 ASN HA H 17 4.230 4.230 4.735 -0.505 17768 3067 1 7 . 1 1 20 20 ASN CA C 17 57.200 57.200 56.175 1.025 17768 3068 1 7 . 1 1 20 20 ASN CB C 17 37.900 37.900 38.515 -0.615 17768 3069 1 7 . 1 1 20 20 ASN H H 17 8.150 8.150 8.183 -0.033 17768 3070 1 7 . 1 1 21 21 LEU N N 18 119.500 119.500 120.946 -1.446 17768 3071 1 7 . 1 1 21 21 LEU HA H 18 3.920 3.920 4.168 -0.248 17768 3072 1 7 . 1 1 21 21 LEU CA C 18 60.100 60.100 57.495 2.605 17768 3073 1 7 . 1 1 21 21 LEU CB C 18 42.600 42.600 41.489 1.111 17768 3074 1 7 . 1 1 21 21 LEU H H 18 8.500 8.500 8.290 0.210 17768 3075 1 7 . 1 1 22 22 GLU N N 19 112.100 112.100 118.184 -6.084 17768 3076 1 7 . 1 1 22 22 GLU HA H 19 4.600 4.600 4.088 0.512 17768 3077 1 7 . 1 1 22 22 GLU CA C 19 58.700 58.700 58.891 -0.191 17768 3078 1 7 . 1 1 22 22 GLU CB C 19 30.200 30.200 30.165 0.035 17768 3079 1 7 . 1 1 22 22 GLU H H 19 8.450 8.450 7.957 0.493 17768 3080 1 7 . 1 1 23 23 SER N N 20 110.300 110.300 113.936 -3.636 17768 3081 1 7 . 1 1 23 23 SER HA H 20 4.490 4.490 4.354 0.136 17768 3082 1 7 . 1 1 23 23 SER CA C 20 58.600 58.600 60.042 -1.442 17768 3083 1 7 . 1 1 23 23 SER H H 20 7.570 7.570 7.667 -0.097 17768 3084 1 7 . 1 1 24 24 TYR N N 21 125.300 125.300 124.598 0.702 17768 3085 1 7 . 1 1 24 24 TYR HA H 21 4.580 4.580 3.886 0.694 17768 3086 1 7 . 1 1 24 24 TYR CA C 21 57.700 57.700 55.794 1.906 17768 3087 1 7 . 1 1 24 24 TYR CB C 21 37.400 37.400 37.249 0.151 17768 3088 1 7 . 1 1 24 24 TYR H H 21 7.560 7.560 7.750 -0.190 17768 3089 1 7 . 1 1 25 25 GLN N N 22 130.000 130.000 127.247 2.753 17768 3090 1 7 . 1 1 25 25 GLN HA H 22 3.850 3.850 3.987 -0.137 17768 3091 1 7 . 1 1 25 25 GLN CA C 22 60.800 60.800 59.347 1.452 17768 3092 1 7 . 1 1 25 25 GLN CB C 22 26.300 26.300 26.056 0.243 17768 3093 1 7 . 1 1 25 25 GLN H H 22 8.710 8.710 7.933 0.777 17768 3094 1 7 . 1 1 26 26 PRO HA H 23 4.010 4.010 4.283 -0.273 17768 3095 1 7 . 1 1 27 27 LEU N N 24 112.400 112.400 117.449 -5.049 17768 3096 1 7 . 1 1 27 27 LEU HA H 24 4.210 4.210 4.150 0.060 17768 3097 1 7 . 1 1 27 27 LEU CA C 24 57.300 57.300 57.232 0.068 17768 3098 1 7 . 1 1 27 27 LEU CB C 24 43.100 43.100 42.167 0.933 17768 3099 1 7 . 1 1 27 27 LEU H H 24 6.720 6.720 7.401 -0.681 17768 3100 1 7 . 1 1 28 28 MET N N 25 116.900 116.900 115.048 1.852 17768 3101 1 7 . 1 1 28 28 MET HA H 25 4.510 4.510 4.119 0.392 17768 3102 1 7 . 1 1 28 28 MET CA C 25 55.900 55.900 58.507 -2.607 17768 3103 1 7 . 1 1 28 28 MET CB C 25 29.100 29.100 32.616 -3.516 17768 3104 1 7 . 1 1 28 28 MET H H 25 7.620 7.620 7.366 0.254 17768 3105 1 7 . 1 1 29 29 GLU N N 26 116.100 116.100 116.188 -0.088 17768 3106 1 7 . 1 1 29 29 GLU HA H 26 4.140 4.140 4.259 -0.119 17768 3107 1 7 . 1 1 29 29 GLU CA C 26 58.400 58.400 57.408 0.992 17768 3108 1 7 . 1 1 29 29 GLU CB C 26 30.300 30.300 29.906 0.394 17768 3109 1 7 . 1 1 29 29 GLU H H 26 8.060 8.060 7.977 0.083 17768 3110 1 7 . 1 1 30 30 MET N N 27 115.100 115.100 116.996 -1.896 17768 3111 1 7 . 1 1 30 30 MET HA H 27 4.450 4.450 4.620 -0.170 17768 3112 1 7 . 1 1 30 30 MET CA C 27 57.000 57.000 55.424 1.576 17768 3113 1 7 . 1 1 30 30 MET CB C 27 36.500 36.500 34.741 1.759 17768 3114 1 7 . 1 1 30 30 MET H H 27 7.920 7.920 7.552 0.368 17768 3115 1 7 . 1 1 31 31 VAL N N 28 107.100 107.100 118.486 -11.386 17768 3116 1 7 . 1 1 31 31 VAL HA H 28 4.710 4.710 4.389 0.321 17768 3117 1 7 . 1 1 31 31 VAL CA C 28 58.600 58.600 60.394 -1.794 17768 3118 1 7 . 1 1 31 31 VAL CB C 28 36.500 36.500 34.562 1.938 17768 3119 1 7 . 1 1 31 31 VAL H H 28 7.180 7.180 8.056 -0.875 17768 3120 1 7 . 1 1 32 32 ASN N N 29 115.300 115.300 123.756 -8.456 17768 3121 1 7 . 1 1 32 32 ASN HA H 29 4.700 4.700 4.856 -0.156 17768 3122 1 7 . 1 1 32 32 ASN CA C 29 55.800 55.800 53.847 1.952 17768 3123 1 7 . 1 1 32 32 ASN CB C 29 40.400 40.400 39.814 0.586 17768 3124 1 7 . 1 1 32 32 ASN H H 29 8.670 8.670 8.572 0.098 17768 3125 1 7 . 1 1 33 33 GLN N N 30 108.900 108.900 118.509 -9.609 17768 3126 1 7 . 1 1 33 33 GLN HA H 30 4.620 4.620 4.608 0.012 17768 3127 1 7 . 1 1 33 33 GLN CA C 30 55.600 55.600 55.016 0.584 17768 3128 1 7 . 1 1 33 33 GLN CB C 30 30.400 30.400 28.898 1.502 17768 3129 1 7 . 1 1 33 33 GLN H H 30 7.190 7.190 8.412 -1.222 17768 3130 1 7 . 1 1 34 34 VAL N N 31 122.000 122.000 121.088 0.912 17768 3131 1 7 . 1 1 34 34 VAL HA H 31 4.910 4.910 4.938 -0.028 17768 3132 1 7 . 1 1 34 34 VAL CA C 31 62.600 62.600 62.215 0.385 17768 3133 1 7 . 1 1 34 34 VAL CB C 31 33.800 33.800 32.548 1.252 17768 3134 1 7 . 1 1 34 34 VAL H H 31 8.860 8.860 7.702 1.158 17768 3135 1 7 . 1 1 35 35 THR N N 32 119.200 119.200 123.701 -4.501 17768 3136 1 7 . 1 1 35 35 THR HA H 32 4.900 4.900 4.741 0.159 17768 3137 1 7 . 1 1 35 35 THR CA C 32 59.100 59.100 60.570 -1.470 17768 3138 1 7 . 1 1 35 35 THR CB C 32 70.100 70.100 70.898 -0.798 17768 3139 1 7 . 1 1 35 35 THR H H 32 8.910 8.910 9.023 -0.113 17768 3140 1 7 . 1 1 36 36 GLU H H 33 8.200 8.200 8.792 -0.592 17768 3141 1 7 . 1 1 38 38 PRO HA H 35 4.120 4.120 4.601 -0.481 17768 3142 1 7 . 1 1 39 39 GLY N N 36 111.100 111.100 107.801 3.299 17768 3143 1 7 . 1 1 39 39 GLY CA C 36 44.700 44.700 45.644 -0.944 17768 3144 1 7 . 1 1 39 39 GLY H H 36 8.570 8.570 8.679 -0.109 17768 3145 1 7 . 1 1 40 40 LYS HA H 37 3.820 3.820 3.886 -0.066 17768 3146 1 7 . 1 1 40 40 LYS CA C 37 58.800 58.800 58.363 0.437 17768 3147 1 7 . 1 1 40 40 LYS CB C 37 32.600 32.600 32.092 0.508 17768 3148 1 7 . 1 1 40 40 LYS H H 37 7.070 7.070 8.393 -1.323 17768 3149 1 7 . 1 1 41 41 ASP N N 38 116.100 116.100 116.445 -0.345 17768 3150 1 7 . 1 1 41 41 ASP HA H 38 4.570 4.570 4.771 -0.201 17768 3151 1 7 . 1 1 41 41 ASP CA C 38 53.500 53.500 52.931 0.569 17768 3152 1 7 . 1 1 41 41 ASP CB C 38 40.800 40.800 40.899 -0.099 17768 3153 1 7 . 1 1 41 41 ASP H H 38 8.250 8.250 8.003 0.247 17768 3154 1 7 . 1 1 42 42 ASP N N 39 123.300 123.300 120.519 2.781 17768 3155 1 7 . 1 1 42 42 ASP HA H 39 4.450 4.450 4.866 -0.416 17768 3156 1 7 . 1 1 42 42 ASP CA C 39 53.500 53.500 52.071 1.429 17768 3157 1 7 . 1 1 42 42 ASP CB C 39 39.300 39.300 41.807 -2.507 17768 3158 1 7 . 1 1 42 42 ASP H H 39 7.070 7.070 7.510 -0.440 17768 3159 1 7 . 1 1 43 43 PRO HA H 40 4.300 4.300 4.521 -0.221 17768 3160 1 7 . 1 1 43 43 PRO CA C 40 62.500 62.500 63.132 -0.632 17768 3161 1 7 . 1 1 43 43 PRO CB C 40 32.100 32.100 32.457 -0.357 17768 3162 1 7 . 1 1 44 44 TYR N N 41 122.700 122.700 119.997 2.703 17768 3163 1 7 . 1 1 44 44 TYR HA H 41 4.600 4.600 4.995 -0.395 17768 3164 1 7 . 1 1 44 44 TYR CA C 41 55.100 55.100 55.813 -0.713 17768 3165 1 7 . 1 1 44 44 TYR CB C 41 37.500 37.500 39.411 -1.911 17768 3166 1 7 . 1 1 44 44 TYR H H 41 8.200 8.200 8.646 -0.446 17768 3167 1 7 . 1 1 45 45 PRO HA H 42 5.600 5.600 5.005 0.595 17768 3168 1 7 . 1 1 45 45 PRO CA C 42 62.500 62.500 62.431 0.069 17768 3169 1 7 . 1 1 45 45 PRO CB C 42 36.100 36.100 33.294 2.806 17768 3170 1 7 . 1 1 46 46 TYR N N 43 113.000 113.000 116.397 -3.397 17768 3171 1 7 . 1 1 46 46 TYR HA H 43 5.160 5.160 4.788 0.372 17768 3172 1 7 . 1 1 46 46 TYR CA C 43 57.700 57.700 57.320 0.380 17768 3173 1 7 . 1 1 46 46 TYR CB C 43 40.900 40.900 40.272 0.628 17768 3174 1 7 . 1 1 46 46 TYR H H 43 8.640 8.640 8.813 -0.173 17768 3175 1 7 . 1 1 47 47 VAL N N 44 118.300 118.300 119.925 -1.625 17768 3176 1 7 . 1 1 47 47 VAL HA H 44 5.500 5.500 4.878 0.622 17768 3177 1 7 . 1 1 47 47 VAL CA C 44 60.800 60.800 60.967 -0.167 17768 3178 1 7 . 1 1 47 47 VAL CB C 44 35.300 35.300 36.144 -0.844 17768 3179 1 7 . 1 1 47 47 VAL H H 44 8.210 8.210 8.225 -0.015 17768 3180 1 7 . 1 1 48 48 VAL N N 45 127.100 127.100 122.006 5.094 17768 3181 1 7 . 1 1 48 48 VAL HA H 45 5.510 5.510 5.508 0.002 17768 3182 1 7 . 1 1 48 48 VAL CA C 45 59.700 59.700 59.283 0.417 17768 3183 1 7 . 1 1 48 48 VAL CB C 45 35.300 35.300 35.313 -0.013 17768 3184 1 7 . 1 1 48 48 VAL H H 45 9.960 9.960 9.069 0.891 17768 3185 1 7 . 1 1 49 49 ILE N N 46 126.500 126.500 124.117 2.383 17768 3186 1 7 . 1 1 49 49 ILE HA H 46 3.990 3.990 4.824 -0.834 17768 3187 1 7 . 1 1 49 49 ILE CA C 46 60.900 60.900 59.301 1.599 17768 3188 1 7 . 1 1 49 49 ILE CB C 46 38.200 38.200 36.501 1.699 17768 3189 1 7 . 1 1 49 49 ILE H H 46 8.160 8.160 7.955 0.205 17768 3190 1 7 . 1 1 50 50 GLY N N 47 116.200 116.200 114.977 1.223 17768 3191 1 7 . 1 1 50 50 GLY CA C 47 44.900 44.900 45.971 -1.071 17768 3192 1 7 . 1 1 50 50 GLY H H 47 8.100 8.100 8.635 -0.535 17768 3193 1 7 . 1 1 51 51 ASP N N 48 118.000 118.000 118.369 -0.369 17768 3194 1 7 . 1 1 51 51 ASP HA H 48 4.490 4.490 5.105 -0.615 17768 3195 1 7 . 1 1 51 51 ASP CA C 48 54.900 54.900 52.605 2.295 17768 3196 1 7 . 1 1 51 51 ASP CB C 48 42.500 42.500 44.241 -1.741 17768 3197 1 7 . 1 1 51 51 ASP H H 48 8.150 8.150 8.272 -0.122 17768 3198 1 7 . 1 1 52 52 GLN N N 49 118.000 118.000 121.225 -3.225 17768 3199 1 7 . 1 1 52 52 GLN HA H 49 4.910 4.910 4.473 0.437 17768 3200 1 7 . 1 1 52 52 GLN CA C 49 55.000 55.000 55.868 -0.868 17768 3201 1 7 . 1 1 52 52 GLN CB C 49 31.100 31.100 30.115 0.985 17768 3202 1 7 . 1 1 52 52 GLN H H 49 8.400 8.400 8.388 0.012 17768 3203 1 7 . 1 1 53 53 SER N N 50 115.900 115.900 122.060 -6.160 17768 3204 1 7 . 1 1 53 53 SER CA C 50 58.200 58.200 59.000 -0.800 17768 3205 1 7 . 1 1 53 53 SER CB C 50 64.700 64.700 61.932 2.768 17768 3206 1 7 . 1 1 53 53 SER H H 50 8.770 8.770 8.903 -0.133 17768 3207 1 7 . 1 1 56 56 PRO HA H 53 4.300 4.300 4.551 -0.251 17768 3208 1 7 . 1 1 57 57 PHE N N 54 126.200 126.200 124.716 1.484 17768 3209 1 7 . 1 1 57 57 PHE HA H 54 4.860 4.860 4.601 0.259 17768 3210 1 7 . 1 1 57 57 PHE CA C 54 53.100 53.100 57.889 -4.789 17768 3211 1 7 . 1 1 57 57 PHE CB C 54 40.400 40.400 40.647 -0.247 17768 3212 1 7 . 1 1 57 57 PHE H H 54 8.620 8.620 8.392 0.228 17768 3213 1 7 . 1 1 59 59 THR HA H 56 4.910 4.910 4.508 0.402 17768 3214 1 7 . 1 1 60 60 LYS N N 57 123.900 123.900 123.450 0.450 17768 3215 1 7 . 1 1 60 60 LYS HA H 57 4.670 4.670 4.061 0.609 17768 3216 1 7 . 1 1 60 60 LYS CA C 57 56.900 56.900 56.870 0.030 17768 3217 1 7 . 1 1 60 60 LYS CB C 57 31.400 31.400 30.847 0.553 17768 3218 1 7 . 1 1 60 60 LYS H H 57 8.760 8.760 8.852 -0.092 17768 3219 1 7 . 1 1 61 61 SER N N 58 113.900 113.900 115.798 -1.898 17768 3220 1 7 . 1 1 61 61 SER HA H 58 4.690 4.690 4.383 0.307 17768 3221 1 7 . 1 1 61 61 SER CA C 58 55.000 55.000 58.420 -3.420 17768 3222 1 7 . 1 1 61 61 SER CB C 58 63.000 63.000 63.893 -0.893 17768 3223 1 7 . 1 1 61 61 SER H H 58 8.400 8.400 8.348 0.052 17768 3224 1 7 . 1 1 66 66 ASN N N 63 117.100 117.100 123.101 -6.001 17768 3225 1 7 . 1 1 66 66 ASN HA H 63 5.660 5.660 5.556 0.104 17768 3226 1 7 . 1 1 66 66 ASN CA C 63 53.100 53.100 51.973 1.127 17768 3227 1 7 . 1 1 66 66 ASN CB C 63 41.400 41.400 42.269 -0.869 17768 3228 1 7 . 1 1 66 66 ASN H H 63 8.260 8.260 8.563 -0.303 17768 3229 1 7 . 1 1 67 67 ILE N N 64 120.300 120.300 119.412 0.888 17768 3230 1 7 . 1 1 67 67 ILE HA H 64 4.620 4.620 4.585 0.035 17768 3231 1 7 . 1 1 67 67 ILE CA C 64 61.300 61.300 59.182 2.118 17768 3232 1 7 . 1 1 67 67 ILE CB C 64 43.200 43.200 40.856 2.344 17768 3233 1 7 . 1 1 67 67 ILE H H 64 8.910 8.910 8.456 0.454 17768 3234 1 7 . 1 1 68 68 THR N N 65 124.100 124.100 120.881 3.219 17768 3235 1 7 . 1 1 68 68 THR HA H 65 5.490 5.490 4.633 0.857 17768 3236 1 7 . 1 1 68 68 THR CA C 65 61.900 61.900 61.126 0.774 17768 3237 1 7 . 1 1 68 68 THR CB C 65 70.200 70.200 69.967 0.233 17768 3238 1 7 . 1 1 68 68 THR H H 65 8.940 8.940 8.197 0.743 17768 3239 1 7 . 1 1 69 69 MET N N 66 126.700 126.700 129.872 -3.172 17768 3240 1 7 . 1 1 69 69 MET HA H 66 5.050 5.050 4.700 0.350 17768 3241 1 7 . 1 1 69 69 MET CA C 66 55.100 55.100 54.698 0.402 17768 3242 1 7 . 1 1 69 69 MET CB C 66 38.100 38.100 36.638 1.462 17768 3243 1 7 . 1 1 69 69 MET H H 66 9.200 9.200 8.901 0.299 17768 3244 1 7 . 1 1 70 70 ASP N N 67 123.500 123.500 125.674 -2.174 17768 3245 1 7 . 1 1 70 70 ASP HA H 67 5.410 5.410 5.523 -0.113 17768 3246 1 7 . 1 1 70 70 ASP CA C 67 53.000 53.000 52.632 0.368 17768 3247 1 7 . 1 1 70 70 ASP CB C 67 43.500 43.500 44.392 -0.892 17768 3248 1 7 . 1 1 70 70 ASP H H 67 7.720 7.720 8.086 -0.366 17768 3249 1 7 . 1 1 71 71 PHE N N 68 116.900 116.900 119.799 -2.899 17768 3250 1 7 . 1 1 71 71 PHE HA H 68 4.830 4.830 4.927 -0.097 17768 3251 1 7 . 1 1 71 71 PHE CA C 68 57.000 57.000 56.347 0.653 17768 3252 1 7 . 1 1 71 71 PHE CB C 68 43.000 43.000 41.342 1.658 17768 3253 1 7 . 1 1 71 71 PHE H H 68 9.130 9.130 9.027 0.103 17768 3254 1 7 . 1 1 72 72 HIS N N 69 120.400 120.400 121.729 -1.329 17768 3255 1 7 . 1 1 72 72 HIS HA H 69 5.430 5.430 4.889 0.541 17768 3256 1 7 . 1 1 72 72 HIS CA C 69 55.200 55.200 54.444 0.756 17768 3257 1 7 . 1 1 72 72 HIS CB C 69 35.100 35.100 31.306 3.794 17768 3258 1 7 . 1 1 72 72 HIS H H 69 9.350 9.350 9.352 -0.002 17768 3259 1 7 . 1 1 73 73 VAL N N 70 124.900 124.900 121.790 3.110 17768 3260 1 7 . 1 1 73 73 VAL HA H 70 4.440 4.440 4.416 0.024 17768 3261 1 7 . 1 1 73 73 VAL CA C 70 62.000 62.000 60.896 1.104 17768 3262 1 7 . 1 1 73 73 VAL CB C 70 34.300 34.300 33.777 0.523 17768 3263 1 7 . 1 1 73 73 VAL H H 70 9.610 9.610 8.571 1.039 17768 3264 1 7 . 1 1 74 74 TRP N N 71 129.500 129.500 125.980 3.520 17768 3265 1 7 . 1 1 74 74 TRP HA H 71 4.940 4.940 5.306 -0.366 17768 3266 1 7 . 1 1 74 74 TRP CA C 71 55.800 55.800 55.574 0.226 17768 3267 1 7 . 1 1 74 74 TRP CB C 71 31.000 31.000 32.973 -1.973 17768 3268 1 7 . 1 1 74 74 TRP H H 71 8.790 8.790 8.993 -0.203 17768 3269 1 7 . 1 1 75 75 GLY CA C 72 44.400 44.400 44.971 -0.571 17768 3270 1 7 . 1 1 76 76 GLY N N 73 105.500 105.500 111.049 -5.549 17768 3271 1 7 . 1 1 76 76 GLY CA C 73 44.800 44.800 44.777 0.023 17768 3272 1 7 . 1 1 76 76 GLY H H 73 8.710 8.710 8.693 0.017 17768 3273 1 7 . 1 1 77 77 THR N N 74 114.200 114.200 114.081 0.119 17768 3274 1 7 . 1 1 77 77 THR HA H 74 4.460 4.460 4.585 -0.125 17768 3275 1 7 . 1 1 77 77 THR CA C 74 62.700 62.700 61.737 0.963 17768 3276 1 7 . 1 1 77 77 THR CB C 74 70.000 70.000 69.574 0.426 17768 3277 1 7 . 1 1 77 77 THR H H 74 9.010 9.010 7.653 1.357 17768 3278 1 7 . 1 1 78 78 THR N N 75 110.800 110.800 117.422 -6.622 17768 3279 1 7 . 1 1 78 78 THR CA C 75 59.100 59.100 60.450 -1.350 17768 3280 1 7 . 1 1 78 78 THR H H 75 7.960 7.960 7.794 0.166 17768 3281 1 7 . 1 1 79 79 ARG CA C 76 60.300 60.300 59.198 1.102 17768 3282 1 7 . 1 1 79 79 ARG CB C 76 29.600 29.600 30.163 -0.563 17768 3283 1 7 . 1 1 80 80 ALA N N 77 120.500 120.500 118.608 1.892 17768 3284 1 7 . 1 1 80 80 ALA HA H 77 4.020 4.020 4.144 -0.124 17768 3285 1 7 . 1 1 80 80 ALA CA C 77 55.400 55.400 54.708 0.692 17768 3286 1 7 . 1 1 80 80 ALA CB C 77 18.700 18.700 18.368 0.332 17768 3287 1 7 . 1 1 80 80 ALA H H 77 8.290 8.290 8.142 0.148 17768 3288 1 7 . 1 1 81 81 GLU N N 78 118.800 118.800 119.213 -0.413 17768 3289 1 7 . 1 1 81 81 GLU HA H 78 4.040 4.040 4.077 -0.037 17768 3290 1 7 . 1 1 81 81 GLU CA C 78 59.700 59.700 58.875 0.825 17768 3291 1 7 . 1 1 81 81 GLU CB C 78 30.500 30.500 29.144 1.356 17768 3292 1 7 . 1 1 81 81 GLU H H 78 7.930 7.930 7.905 0.025 17768 3293 1 7 . 1 1 82 82 ALA N N 79 119.700 119.700 120.887 -1.187 17768 3294 1 7 . 1 1 82 82 ALA HA H 79 3.880 3.880 4.025 -0.145 17768 3295 1 7 . 1 1 82 82 ALA CA C 79 55.500 55.500 55.735 -0.235 17768 3296 1 7 . 1 1 82 82 ALA CB C 79 18.400 18.400 18.099 0.301 17768 3297 1 7 . 1 1 82 82 ALA H H 79 7.470 7.470 7.619 -0.149 17768 3298 1 7 . 1 1 83 83 GLN N N 80 120.700 120.700 117.663 3.037 17768 3299 1 7 . 1 1 83 83 GLN HA H 80 3.830 3.830 4.121 -0.291 17768 3300 1 7 . 1 1 83 83 GLN CA C 80 59.200 59.200 58.266 0.934 17768 3301 1 7 . 1 1 83 83 GLN CB C 80 28.700 28.700 28.260 0.440 17768 3302 1 7 . 1 1 83 83 GLN H H 80 8.690 8.690 8.113 0.577 17768 3303 1 7 . 1 1 84 84 ASP N N 81 123.100 123.100 121.608 1.492 17768 3304 1 7 . 1 1 84 84 ASP HA H 81 4.370 4.370 4.411 -0.041 17768 3305 1 7 . 1 1 84 84 ASP CA C 81 58.500 58.500 57.609 0.891 17768 3306 1 7 . 1 1 84 84 ASP CB C 81 40.300 40.300 40.500 -0.200 17768 3307 1 7 . 1 1 84 84 ASP H H 81 8.480 8.480 8.149 0.331 17768 3308 1 7 . 1 1 85 85 ILE N N 82 119.300 119.300 116.857 2.443 17768 3309 1 7 . 1 1 85 85 ILE HA H 82 3.540 3.540 3.777 -0.237 17768 3310 1 7 . 1 1 85 85 ILE CA C 82 66.700 66.700 65.143 1.557 17768 3311 1 7 . 1 1 85 85 ILE CB C 82 38.500 38.500 37.457 1.043 17768 3312 1 7 . 1 1 85 85 ILE H H 82 8.340 8.340 8.288 0.052 17768 3313 1 7 . 1 1 86 86 SER N N 83 114.800 114.800 117.114 -2.314 17768 3314 1 7 . 1 1 86 86 SER HA H 83 4.560 4.560 4.074 0.486 17768 3315 1 7 . 1 1 86 86 SER CA C 83 63.500 63.500 62.196 1.304 17768 3316 1 7 . 1 1 86 86 SER H H 83 7.880 7.880 7.873 0.007 17768 3317 1 7 . 1 1 87 87 SER N N 84 117.400 117.400 118.120 -0.720 17768 3318 1 7 . 1 1 87 87 SER HA H 84 4.400 4.400 4.171 0.229 17768 3319 1 7 . 1 1 87 87 SER CA C 84 58.100 58.100 62.129 -4.029 17768 3320 1 7 . 1 1 87 87 SER H H 84 8.320 8.320 8.301 0.019 17768 3321 1 7 . 1 1 88 88 ARG N N 85 121.100 121.100 122.611 -1.511 17768 3322 1 7 . 1 1 88 88 ARG HA H 85 4.090 4.090 4.226 -0.136 17768 3323 1 7 . 1 1 88 88 ARG CA C 85 58.700 58.700 59.162 -0.462 17768 3324 1 7 . 1 1 88 88 ARG H H 85 7.780 7.780 8.047 -0.267 17768 3325 1 7 . 1 1 89 89 VAL N N 86 121.200 121.200 120.809 0.391 17768 3326 1 7 . 1 1 89 89 VAL HA H 86 3.360 3.360 3.655 -0.295 17768 3327 1 7 . 1 1 89 89 VAL CA C 86 67.500 67.500 66.286 1.214 17768 3328 1 7 . 1 1 89 89 VAL CB C 86 31.000 31.000 31.807 -0.807 17768 3329 1 7 . 1 1 89 89 VAL H H 86 8.190 8.190 8.112 0.078 17768 3330 1 7 . 1 1 90 90 LEU N N 87 117.500 117.500 121.114 -3.614 17768 3331 1 7 . 1 1 90 90 LEU HA H 87 3.690 3.690 3.829 -0.139 17768 3332 1 7 . 1 1 90 90 LEU CA C 87 58.300 58.300 58.158 0.142 17768 3333 1 7 . 1 1 90 90 LEU CB C 87 41.300 41.300 41.089 0.211 17768 3334 1 7 . 1 1 90 90 LEU H H 87 7.330 7.330 7.756 -0.426 17768 3335 1 7 . 1 1 91 91 GLU N N 88 118.500 118.500 119.566 -1.066 17768 3336 1 7 . 1 1 91 91 GLU HA H 88 3.620 3.620 3.968 -0.348 17768 3337 1 7 . 1 1 91 91 GLU CA C 88 59.100 59.100 58.886 0.214 17768 3338 1 7 . 1 1 91 91 GLU CB C 88 30.600 30.600 29.676 0.924 17768 3339 1 7 . 1 1 91 91 GLU H H 88 7.810 7.810 8.123 -0.313 17768 3340 1 7 . 1 1 92 92 ALA N N 89 121.800 121.800 121.832 -0.032 17768 3341 1 7 . 1 1 92 92 ALA HA H 89 3.060 3.060 3.288 -0.228 17768 3342 1 7 . 1 1 92 92 ALA CA C 89 54.400 54.400 54.702 -0.302 17768 3343 1 7 . 1 1 92 92 ALA CB C 89 20.200 20.200 18.516 1.684 17768 3344 1 7 . 1 1 92 92 ALA H H 89 7.820 7.820 7.887 -0.067 17768 3345 1 7 . 1 1 93 93 LEU N N 90 113.600 113.600 118.063 -4.463 17768 3346 1 7 . 1 1 93 93 LEU HA H 90 4.020 4.020 3.894 0.126 17768 3347 1 7 . 1 1 93 93 LEU CA C 90 57.200 57.200 58.061 -0.861 17768 3348 1 7 . 1 1 93 93 LEU CB C 90 43.700 43.700 42.027 1.673 17768 3349 1 7 . 1 1 93 93 LEU H H 90 7.570 7.570 7.900 -0.330 17768 3350 1 7 . 1 1 94 94 THR N N 91 102.400 102.400 110.085 -7.685 17768 3351 1 7 . 1 1 94 94 THR HA H 91 4.510 4.510 4.310 0.200 17768 3352 1 7 . 1 1 94 94 THR CA C 91 61.500 61.500 62.187 -0.687 17768 3353 1 7 . 1 1 94 94 THR CB C 91 71.300 71.300 68.727 2.574 17768 3354 1 7 . 1 1 94 94 THR H H 91 7.280 7.280 7.388 -0.108 17768 3355 1 7 . 1 1 95 95 TYR N N 92 123.600 123.600 123.006 0.594 17768 3356 1 7 . 1 1 95 95 TYR HA H 92 4.330 4.330 4.419 -0.089 17768 3357 1 7 . 1 1 95 95 TYR CA C 92 59.700 59.700 59.282 0.418 17768 3358 1 7 . 1 1 95 95 TYR CB C 92 37.600 37.600 38.940 -1.340 17768 3359 1 7 . 1 1 95 95 TYR H H 92 7.900 7.900 8.157 -0.257 17768 3360 1 7 . 1 1 96 96 LYS N N 93 117.500 117.500 119.043 -1.543 17768 3361 1 7 . 1 1 96 96 LYS HA H 93 4.550 4.550 4.559 -0.009 17768 3362 1 7 . 1 1 96 96 LYS CA C 93 53.700 53.700 52.479 1.221 17768 3363 1 7 . 1 1 96 96 LYS CB C 93 33.500 33.500 33.020 0.480 17768 3364 1 7 . 1 1 96 96 LYS H H 93 7.000 7.000 6.684 0.316 17768 3365 1 7 . 1 1 97 97 PRO HA H 94 4.370 4.370 4.393 -0.023 17768 3366 1 7 . 1 1 97 97 PRO CA C 94 63.600 63.600 62.129 1.471 17768 3367 1 7 . 1 1 97 97 PRO CB C 94 32.700 32.700 32.754 -0.054 17768 3368 1 7 . 1 1 98 98 LEU N N 95 125.400 125.400 122.303 3.097 17768 3369 1 7 . 1 1 98 98 LEU HA H 95 4.620 4.620 4.407 0.213 17768 3370 1 7 . 1 1 98 98 LEU CA C 95 53.800 53.800 54.739 -0.939 17768 3371 1 7 . 1 1 98 98 LEU CB C 95 43.600 43.600 41.047 2.553 17768 3372 1 7 . 1 1 98 98 LEU H H 95 8.380 8.380 8.533 -0.153 17768 3373 1 7 . 1 1 99 99 MET N N 96 123.100 123.100 123.737 -0.637 17768 3374 1 7 . 1 1 99 99 MET HA H 96 5.480 5.480 5.346 0.134 17768 3375 1 7 . 1 1 99 99 MET CA C 96 55.200 55.200 54.789 0.411 17768 3376 1 7 . 1 1 99 99 MET CB C 96 37.200 37.200 36.967 0.233 17768 3377 1 7 . 1 1 99 99 MET H H 96 8.480 8.480 8.461 0.019 17768 3378 1 7 . 1 1 100 100 PHE N N 97 122.900 122.900 125.727 -2.827 17768 3379 1 7 . 1 1 100 100 PHE HA H 97 4.390 4.390 5.056 -0.666 17768 3380 1 7 . 1 1 100 100 PHE CA C 97 60.300 60.300 57.784 2.516 17768 3381 1 7 . 1 1 100 100 PHE CB C 97 43.100 43.100 41.416 1.684 17768 3382 1 7 . 1 1 100 100 PHE H H 97 8.640 8.640 9.318 -0.678 17768 3383 1 7 . 1 1 101 101 GLU N N 98 125.300 125.300 123.989 1.311 17768 3384 1 7 . 1 1 101 101 GLU HA H 98 3.430 3.430 3.621 -0.191 17768 3385 1 7 . 1 1 101 101 GLU CA C 98 58.200 58.200 57.964 0.236 17768 3386 1 7 . 1 1 101 101 GLU CB C 98 28.400 28.400 27.792 0.608 17768 3387 1 7 . 1 1 101 101 GLU H H 98 8.640 8.640 8.645 -0.005 17768 3388 1 7 . 1 1 102 102 GLY N N 99 107.100 107.100 106.766 0.334 17768 3389 1 7 . 1 1 102 102 GLY CA C 99 45.700 45.700 44.488 1.212 17768 3390 1 7 . 1 1 102 102 GLY H H 99 8.250 8.250 7.458 0.792 17768 3391 1 7 . 1 1 103 103 PHE N N 100 120.200 120.200 121.021 -0.821 17768 3392 1 7 . 1 1 103 103 PHE HA H 100 4.730 4.730 4.608 0.122 17768 3393 1 7 . 1 1 103 103 PHE CA C 100 57.900 57.900 56.000 1.900 17768 3394 1 7 . 1 1 103 103 PHE CB C 100 43.000 43.000 41.057 1.943 17768 3395 1 7 . 1 1 103 103 PHE H H 100 8.310 8.310 7.929 0.381 17768 3396 1 7 . 1 1 104 104 THR N N 101 116.100 116.100 119.226 -3.126 17768 3397 1 7 . 1 1 104 104 THR HA H 101 4.970 4.970 4.924 0.046 17768 3398 1 7 . 1 1 104 104 THR CA C 101 61.900 61.900 61.178 0.722 17768 3399 1 7 . 1 1 104 104 THR CB C 101 71.400 71.400 70.673 0.727 17768 3400 1 7 . 1 1 104 104 THR H H 101 8.250 8.250 8.322 -0.072 17768 3401 1 7 . 1 1 105 105 PHE N N 102 123.200 123.200 127.188 -3.988 17768 3402 1 7 . 1 1 105 105 PHE HA H 102 5.610 5.610 4.745 0.865 17768 3403 1 7 . 1 1 105 105 PHE CA C 102 55.600 55.600 57.005 -1.405 17768 3404 1 7 . 1 1 105 105 PHE CB C 102 42.600 42.600 40.634 1.966 17768 3405 1 7 . 1 1 105 105 PHE H H 102 8.840 8.840 8.747 0.093 17768 3406 1 7 . 1 1 106 106 VAL N N 103 120.000 120.000 124.158 -4.158 17768 3407 1 7 . 1 1 106 106 VAL HA H 103 4.500 4.500 4.370 0.130 17768 3408 1 7 . 1 1 106 106 VAL CA C 103 61.200 61.200 60.728 0.472 17768 3409 1 7 . 1 1 106 106 VAL CB C 103 35.200 35.200 34.034 1.166 17768 3410 1 7 . 1 1 106 106 VAL H H 103 8.460 8.460 8.334 0.126 17768 3411 1 7 . 1 1 107 107 ALA N N 104 130.400 130.400 130.661 -0.261 17768 3412 1 7 . 1 1 107 107 ALA HA H 104 3.840 3.840 4.910 -1.070 17768 3413 1 7 . 1 1 107 107 ALA CA C 104 52.400 52.400 52.039 0.360 17768 3414 1 7 . 1 1 107 107 ALA CB C 104 17.800 17.800 19.708 -1.908 17768 3415 1 7 . 1 1 107 107 ALA H H 104 9.210 9.210 8.620 0.590 17768 3416 1 7 . 1 1 108 108 LYS N N 105 127.100 127.100 126.815 0.285 17768 3417 1 7 . 1 1 108 108 LYS HA H 105 4.230 4.230 4.453 -0.223 17768 3418 1 7 . 1 1 108 108 LYS CA C 105 56.200 56.200 55.362 0.838 17768 3419 1 7 . 1 1 108 108 LYS H H 105 8.670 8.670 8.642 0.028 17768 3420 1 7 . 1 1 115 115 VAL HA H 112 4.500 4.500 4.606 -0.106 17768 3421 1 7 . 1 1 115 115 VAL CA C 112 62.200 62.200 61.231 0.969 17768 3422 1 7 . 1 1 115 115 VAL CB C 112 33.500 33.500 33.562 -0.062 17768 3423 1 7 . 1 1 116 116 ILE N N 113 125.200 125.200 127.486 -2.286 17768 3424 1 7 . 1 1 116 116 ILE HA H 113 4.520 4.520 4.487 0.033 17768 3425 1 7 . 1 1 116 116 ILE CA C 113 59.900 59.900 60.163 -0.262 17768 3426 1 7 . 1 1 116 116 ILE CB C 113 41.700 41.700 40.827 0.873 17768 3427 1 7 . 1 1 116 116 ILE H H 113 8.760 8.760 8.812 -0.052 17768 3428 1 7 . 1 1 117 117 THR N N 114 119.000 119.000 121.566 -2.566 17768 3429 1 7 . 1 1 117 117 THR HA H 114 4.560 4.560 4.344 0.216 17768 3430 1 7 . 1 1 117 117 THR CA C 114 62.300 62.300 62.333 -0.033 17768 3431 1 7 . 1 1 117 117 THR CB C 114 69.400 69.400 69.504 -0.104 17768 3432 1 7 . 1 1 117 117 THR H H 114 8.380 8.380 8.528 -0.148 17768 3433 1 7 . 1 1 118 118 ASP N N 115 126.200 126.200 124.201 1.999 17768 3434 1 7 . 1 1 118 118 ASP HA H 115 4.650 4.650 4.784 -0.134 17768 3435 1 7 . 1 1 118 118 ASP CA C 115 54.500 54.500 53.452 1.048 17768 3436 1 7 . 1 1 118 118 ASP CB C 115 43.300 43.300 41.134 2.166 17768 3437 1 7 . 1 1 118 118 ASP H H 115 8.920 8.920 8.394 0.526 17768 3438 1 7 . 1 1 119 119 THR HA H 116 3.990 3.990 4.074 -0.084 17768 3439 1 7 . 1 1 119 119 THR CA C 116 64.800 64.800 64.714 0.086 17768 3440 1 7 . 1 1 119 119 THR CB C 116 69.200 69.200 68.775 0.425 17768 3441 1 7 . 1 1 120 120 ASP N N 117 120.500 120.500 120.797 -0.297 17768 3442 1 7 . 1 1 120 120 ASP CA C 117 54.800 54.800 53.710 1.090 17768 3443 1 7 . 1 1 120 120 ASP CB C 117 39.700 39.700 41.013 -1.313 17768 3444 1 7 . 1 1 120 120 ASP H H 117 8.360 8.360 8.147 0.213 17768 3445 1 7 . 1 1 121 121 GLY N N 118 108.600 108.600 108.135 0.465 17768 3446 1 7 . 1 1 121 121 GLY CA C 118 45.800 45.800 45.343 0.457 17768 3447 1 7 . 1 1 121 121 GLY H H 118 8.310 8.310 8.120 0.190 17768 3448 1 7 . 1 1 122 122 VAL N N 119 118.600 118.600 120.186 -1.586 17768 3449 1 7 . 1 1 122 122 VAL HA H 119 4.200 4.200 4.337 -0.137 17768 3450 1 7 . 1 1 122 122 VAL CA C 119 63.200 63.200 61.554 1.646 17768 3451 1 7 . 1 1 122 122 VAL CB C 119 36.000 36.000 31.702 4.298 17768 3452 1 7 . 1 1 122 122 VAL H H 119 8.500 8.500 7.712 0.788 17768 3453 1 7 . 1 1 123 123 THR N N 120 123.300 123.300 122.491 0.809 17768 3454 1 7 . 1 1 123 123 THR HA H 120 4.030 4.030 4.415 -0.385 17768 3455 1 7 . 1 1 123 123 THR CA C 120 64.800 64.800 62.477 2.323 17768 3456 1 7 . 1 1 123 123 THR CB C 120 68.400 68.400 69.097 -0.697 17768 3457 1 7 . 1 1 123 123 THR H H 120 9.700 9.700 8.332 1.368 17768 3458 1 7 . 1 1 124 124 LYS N N 121 125.500 125.500 129.027 -3.527 17768 3459 1 7 . 1 1 124 124 LYS HA H 121 4.550 4.550 4.687 -0.137 17768 3460 1 7 . 1 1 124 124 LYS CA C 121 54.300 54.300 55.660 -1.359 17768 3461 1 7 . 1 1 124 124 LYS H H 121 8.650 8.650 8.630 0.020 17768 3462 1 7 . 1 1 125 125 HIS N N 122 121.400 121.400 124.813 -3.413 17768 3463 1 7 . 1 1 125 125 HIS HA H 122 5.080 5.080 5.203 -0.123 17768 3464 1 7 . 1 1 125 125 HIS CA C 122 51.600 51.600 55.391 -3.791 17768 3465 1 7 . 1 1 125 125 HIS CB C 122 31.600 31.600 33.096 -1.496 17768 3466 1 7 . 1 1 125 125 HIS H H 122 8.580 8.580 8.661 -0.081 17768 3467 1 7 . 1 1 126 126 GLY N N 123 114.000 114.000 113.440 0.560 17768 3468 1 7 . 1 1 126 126 GLY CA C 123 44.200 44.200 43.837 0.363 17768 3469 1 7 . 1 1 126 126 GLY H H 123 10.010 10.010 8.501 1.509 17768 3470 1 7 . 1 1 127 127 ILE N N 124 124.000 124.000 124.037 -0.037 17768 3471 1 7 . 1 1 127 127 ILE HA H 124 4.480 4.480 4.685 -0.205 17768 3472 1 7 . 1 1 127 127 ILE CA C 124 60.700 60.700 58.944 1.756 17768 3473 1 7 . 1 1 127 127 ILE CB C 124 41.100 41.100 40.781 0.319 17768 3474 1 7 . 1 1 127 127 ILE H H 124 8.740 8.740 8.085 0.655 17768 3475 1 7 . 1 1 128 128 ILE N N 125 126.200 126.200 129.411 -3.211 17768 3476 1 7 . 1 1 128 128 ILE HA H 125 4.780 4.780 4.279 0.501 17768 3477 1 7 . 1 1 128 128 ILE CA C 125 60.100 60.100 60.440 -0.340 17768 3478 1 7 . 1 1 128 128 ILE CB C 125 41.800 41.800 40.168 1.632 17768 3479 1 7 . 1 1 128 128 ILE H H 125 8.640 8.640 8.935 -0.295 17768 3480 1 7 . 1 1 129 129 LYS N N 126 126.300 126.300 129.255 -2.955 17768 3481 1 7 . 1 1 129 129 LYS HA H 126 5.410 5.410 4.972 0.438 17768 3482 1 7 . 1 1 129 129 LYS CA C 126 55.600 55.600 54.967 0.633 17768 3483 1 7 . 1 1 129 129 LYS CB C 126 36.100 36.100 35.442 0.658 17768 3484 1 7 . 1 1 129 129 LYS H H 126 8.990 8.990 8.246 0.744 17768 3485 1 7 . 1 1 130 130 VAL N N 127 126.300 126.300 125.183 1.117 17768 3486 1 7 . 1 1 130 130 VAL HA H 127 4.560 4.560 4.677 -0.117 17768 3487 1 7 . 1 1 130 130 VAL CA C 127 61.100 61.100 59.218 1.882 17768 3488 1 7 . 1 1 130 130 VAL CB C 127 36.000 36.000 36.266 -0.266 17768 3489 1 7 . 1 1 130 130 VAL H H 127 8.880 8.880 8.890 -0.010 17768 3490 1 7 . 1 1 131 131 ARG N N 128 126.600 126.600 126.417 0.183 17768 3491 1 7 . 1 1 131 131 ARG HA H 128 4.960 4.960 4.891 0.069 17768 3492 1 7 . 1 1 131 131 ARG CA C 128 55.600 55.600 53.631 1.969 17768 3493 1 7 . 1 1 131 131 ARG CB C 128 32.600 32.600 33.275 -0.675 17768 3494 1 7 . 1 1 131 131 ARG H H 128 8.720 8.720 8.039 0.681 17768 3495 1 7 . 1 1 132 132 PHE N N 129 125.700 125.700 123.990 1.710 17768 3496 1 7 . 1 1 132 132 PHE HA H 129 5.610 5.610 5.516 0.094 17768 3497 1 7 . 1 1 132 132 PHE CA C 129 56.600 56.600 55.913 0.687 17768 3498 1 7 . 1 1 132 132 PHE CB C 129 42.400 42.400 41.893 0.507 17768 3499 1 7 . 1 1 132 132 PHE H H 129 9.720 9.720 8.758 0.962 17768 3500 1 7 . 1 1 133 133 THR N N 130 114.700 114.700 117.646 -2.946 17768 3501 1 7 . 1 1 133 133 THR HA H 130 5.070 5.070 4.836 0.234 17768 3502 1 7 . 1 1 133 133 THR CA C 130 61.800 61.800 61.942 -0.142 17768 3503 1 7 . 1 1 133 133 THR CB C 130 71.100 71.100 71.241 -0.141 17768 3504 1 7 . 1 1 133 133 THR H H 130 9.100 9.100 9.245 -0.145 17768 3505 1 7 . 1 1 134 134 ILE N N 131 123.000 123.000 121.834 1.166 17768 3506 1 7 . 1 1 134 134 ILE CA C 131 61.400 61.400 60.383 1.017 17768 3507 1 7 . 1 1 134 134 ILE H H 131 8.400 8.400 8.287 0.113 17768 3508 1 8 . 1 1 6 6 TRP HA H 3 4.240 4.240 4.864 -0.624 17768 3509 1 8 . 1 1 6 6 TRP CB C 3 29.900 29.900 30.939 -1.039 17768 3510 1 8 . 1 1 8 8 LEU CA C 5 57.800 57.800 57.259 0.541 17768 3511 1 8 . 1 1 8 8 LEU CB C 5 39.700 39.700 41.314 -1.614 17768 3512 1 8 . 1 1 9 9 ALA N N 6 122.500 122.500 121.045 1.455 17768 3513 1 8 . 1 1 9 9 ALA HA H 6 2.980 2.980 4.174 -1.194 17768 3514 1 8 . 1 1 9 9 ALA CA C 6 54.700 54.700 54.884 -0.184 17768 3515 1 8 . 1 1 9 9 ALA CB C 6 18.800 18.800 18.376 0.424 17768 3516 1 8 . 1 1 9 9 ALA H H 6 8.150 8.150 8.677 -0.527 17768 3517 1 8 . 1 1 10 10 SER N N 7 112.300 112.300 114.169 -1.869 17768 3518 1 8 . 1 1 10 10 SER HA H 7 3.660 3.660 4.371 -0.711 17768 3519 1 8 . 1 1 10 10 SER CA C 7 62.300 62.300 61.989 0.312 17768 3520 1 8 . 1 1 10 10 SER H H 7 7.910 7.910 7.830 0.080 17768 3521 1 8 . 1 1 11 11 ARG N N 8 122.300 122.300 120.456 1.844 17768 3522 1 8 . 1 1 11 11 ARG HA H 8 3.950 3.950 3.994 -0.044 17768 3523 1 8 . 1 1 11 11 ARG CA C 8 58.600 58.600 57.904 0.696 17768 3524 1 8 . 1 1 11 11 ARG CB C 8 29.800 29.800 30.200 -0.400 17768 3525 1 8 . 1 1 11 11 ARG H H 8 7.390 7.390 7.599 -0.209 17768 3526 1 8 . 1 1 12 12 ALA N N 9 121.500 121.500 122.960 -1.460 17768 3527 1 8 . 1 1 12 12 ALA HA H 9 3.870 3.870 3.700 0.170 17768 3528 1 8 . 1 1 12 12 ALA CA C 9 55.000 55.000 54.650 0.350 17768 3529 1 8 . 1 1 12 12 ALA CB C 9 19.200 19.200 17.367 1.833 17768 3530 1 8 . 1 1 12 12 ALA H H 9 7.720 7.720 8.273 -0.553 17768 3531 1 8 . 1 1 13 13 LEU N N 10 119.000 119.000 118.997 0.003 17768 3532 1 8 . 1 1 13 13 LEU HA H 10 2.910 2.910 3.970 -1.060 17768 3533 1 8 . 1 1 13 13 LEU CA C 10 57.600 57.600 57.681 -0.081 17768 3534 1 8 . 1 1 13 13 LEU CB C 10 40.000 40.000 39.592 0.408 17768 3535 1 8 . 1 1 13 13 LEU H H 10 7.940 7.940 7.441 0.499 17768 3536 1 8 . 1 1 14 14 GLN N N 11 119.300 119.300 118.585 0.715 17768 3537 1 8 . 1 1 14 14 GLN HA H 11 3.350 3.350 3.913 -0.563 17768 3538 1 8 . 1 1 14 14 GLN CA C 11 60.700 60.700 57.983 2.717 17768 3539 1 8 . 1 1 14 14 GLN CB C 11 28.000 28.000 27.473 0.527 17768 3540 1 8 . 1 1 14 14 GLN H H 11 7.390 7.390 8.124 -0.734 17768 3541 1 8 . 1 1 15 15 LYS N N 12 116.200 116.200 121.486 -5.286 17768 3542 1 8 . 1 1 15 15 LYS HA H 12 3.620 3.620 4.240 -0.620 17768 3543 1 8 . 1 1 15 15 LYS CA C 12 58.300 58.300 58.777 -0.477 17768 3544 1 8 . 1 1 15 15 LYS CB C 12 31.800 31.800 31.948 -0.148 17768 3545 1 8 . 1 1 15 15 LYS H H 12 7.470 7.470 7.467 0.003 17768 3546 1 8 . 1 1 16 16 ALA N N 13 121.700 121.700 121.881 -0.181 17768 3547 1 8 . 1 1 16 16 ALA HA H 13 4.170 4.170 4.188 -0.018 17768 3548 1 8 . 1 1 16 16 ALA CA C 13 55.400 55.400 55.069 0.331 17768 3549 1 8 . 1 1 16 16 ALA CB C 13 19.600 19.600 18.573 1.027 17768 3550 1 8 . 1 1 16 16 ALA H H 13 8.560 8.560 8.162 0.398 17768 3551 1 8 . 1 1 17 17 THR N N 14 108.700 108.700 116.946 -8.246 17768 3552 1 8 . 1 1 17 17 THR HA H 14 3.650 3.650 4.091 -0.441 17768 3553 1 8 . 1 1 17 17 THR CA C 14 66.500 66.500 66.824 -0.324 17768 3554 1 8 . 1 1 17 17 THR CB C 14 69.300 69.300 68.971 0.329 17768 3555 1 8 . 1 1 17 17 THR H H 14 8.210 8.210 7.813 0.397 17768 3556 1 8 . 1 1 18 18 VAL N N 15 122.600 122.600 121.079 1.521 17768 3557 1 8 . 1 1 18 18 VAL HA H 15 3.400 3.400 3.878 -0.478 17768 3558 1 8 . 1 1 18 18 VAL CA C 15 68.400 68.400 65.646 2.754 17768 3559 1 8 . 1 1 18 18 VAL CB C 15 31.500 31.500 31.338 0.162 17768 3560 1 8 . 1 1 18 18 VAL H H 15 7.570 7.570 8.521 -0.951 17768 3561 1 8 . 1 1 19 19 GLU N N 16 117.400 117.400 120.363 -2.963 17768 3562 1 8 . 1 1 19 19 GLU HA H 16 4.170 4.170 4.410 -0.240 17768 3563 1 8 . 1 1 19 19 GLU CA C 16 59.700 59.700 59.196 0.504 17768 3564 1 8 . 1 1 19 19 GLU CB C 16 29.200 29.200 29.406 -0.206 17768 3565 1 8 . 1 1 19 19 GLU H H 16 7.560 7.560 8.421 -0.861 17768 3566 1 8 . 1 1 20 20 ASN N N 17 120.900 120.900 119.579 1.321 17768 3567 1 8 . 1 1 20 20 ASN HA H 17 4.230 4.230 4.700 -0.470 17768 3568 1 8 . 1 1 20 20 ASN CA C 17 57.200 57.200 56.118 1.082 17768 3569 1 8 . 1 1 20 20 ASN CB C 17 37.900 37.900 37.833 0.067 17768 3570 1 8 . 1 1 20 20 ASN H H 17 8.150 8.150 8.162 -0.012 17768 3571 1 8 . 1 1 21 21 LEU N N 18 119.500 119.500 120.038 -0.538 17768 3572 1 8 . 1 1 21 21 LEU HA H 18 3.920 3.920 4.098 -0.178 17768 3573 1 8 . 1 1 21 21 LEU CA C 18 60.100 60.100 57.952 2.148 17768 3574 1 8 . 1 1 21 21 LEU CB C 18 42.600 42.600 41.849 0.751 17768 3575 1 8 . 1 1 21 21 LEU H H 18 8.500 8.500 8.157 0.343 17768 3576 1 8 . 1 1 22 22 GLU N N 19 112.100 112.100 115.093 -2.993 17768 3577 1 8 . 1 1 22 22 GLU HA H 19 4.600 4.600 4.194 0.406 17768 3578 1 8 . 1 1 22 22 GLU CA C 19 58.700 58.700 57.995 0.705 17768 3579 1 8 . 1 1 22 22 GLU CB C 19 30.200 30.200 30.211 -0.011 17768 3580 1 8 . 1 1 22 22 GLU H H 19 8.450 8.450 8.047 0.403 17768 3581 1 8 . 1 1 23 23 SER N N 20 110.300 110.300 115.582 -5.282 17768 3582 1 8 . 1 1 23 23 SER HA H 20 4.490 4.490 4.513 -0.023 17768 3583 1 8 . 1 1 23 23 SER CA C 20 58.600 58.600 60.429 -1.829 17768 3584 1 8 . 1 1 23 23 SER H H 20 7.570 7.570 8.162 -0.592 17768 3585 1 8 . 1 1 24 24 TYR N N 21 125.300 125.300 125.755 -0.455 17768 3586 1 8 . 1 1 24 24 TYR HA H 21 4.580 4.580 3.881 0.699 17768 3587 1 8 . 1 1 24 24 TYR CA C 21 57.700 57.700 55.408 2.292 17768 3588 1 8 . 1 1 24 24 TYR CB C 21 37.400 37.400 37.278 0.122 17768 3589 1 8 . 1 1 24 24 TYR H H 21 7.560 7.560 8.033 -0.473 17768 3590 1 8 . 1 1 25 25 GLN N N 22 130.000 130.000 128.377 1.623 17768 3591 1 8 . 1 1 25 25 GLN HA H 22 3.850 3.850 3.794 0.056 17768 3592 1 8 . 1 1 25 25 GLN CA C 22 60.800 60.800 59.841 0.959 17768 3593 1 8 . 1 1 25 25 GLN CB C 22 26.300 26.300 25.997 0.303 17768 3594 1 8 . 1 1 25 25 GLN H H 22 8.710 8.710 8.170 0.540 17768 3595 1 8 . 1 1 26 26 PRO HA H 23 4.010 4.010 4.211 -0.201 17768 3596 1 8 . 1 1 27 27 LEU N N 24 112.400 112.400 120.379 -7.979 17768 3597 1 8 . 1 1 27 27 LEU HA H 24 4.210 4.210 4.011 0.199 17768 3598 1 8 . 1 1 27 27 LEU CA C 24 57.300 57.300 57.757 -0.457 17768 3599 1 8 . 1 1 27 27 LEU CB C 24 43.100 43.100 42.032 1.068 17768 3600 1 8 . 1 1 27 27 LEU H H 24 6.720 6.720 7.882 -1.162 17768 3601 1 8 . 1 1 28 28 MET N N 25 116.900 116.900 116.397 0.503 17768 3602 1 8 . 1 1 28 28 MET HA H 25 4.510 4.510 4.264 0.246 17768 3603 1 8 . 1 1 28 28 MET CA C 25 55.900 55.900 57.626 -1.726 17768 3604 1 8 . 1 1 28 28 MET CB C 25 29.100 29.100 31.202 -2.102 17768 3605 1 8 . 1 1 28 28 MET H H 25 7.620 7.620 7.576 0.044 17768 3606 1 8 . 1 1 29 29 GLU N N 26 116.100 116.100 118.765 -2.665 17768 3607 1 8 . 1 1 29 29 GLU HA H 26 4.140 4.140 4.160 -0.020 17768 3608 1 8 . 1 1 29 29 GLU CA C 26 58.400 58.400 58.549 -0.149 17768 3609 1 8 . 1 1 29 29 GLU CB C 26 30.300 30.300 29.867 0.433 17768 3610 1 8 . 1 1 29 29 GLU H H 26 8.060 8.060 7.792 0.268 17768 3611 1 8 . 1 1 30 30 MET N N 27 115.100 115.100 116.322 -1.222 17768 3612 1 8 . 1 1 30 30 MET HA H 27 4.450 4.450 4.427 0.023 17768 3613 1 8 . 1 1 30 30 MET CA C 27 57.000 57.000 56.437 0.563 17768 3614 1 8 . 1 1 30 30 MET CB C 27 36.500 36.500 34.011 2.489 17768 3615 1 8 . 1 1 30 30 MET H H 27 7.920 7.920 7.729 0.191 17768 3616 1 8 . 1 1 31 31 VAL N N 28 107.100 107.100 111.438 -4.338 17768 3617 1 8 . 1 1 31 31 VAL HA H 28 4.710 4.710 4.568 0.142 17768 3618 1 8 . 1 1 31 31 VAL CA C 28 58.600 58.600 59.810 -1.210 17768 3619 1 8 . 1 1 31 31 VAL CB C 28 36.500 36.500 34.078 2.422 17768 3620 1 8 . 1 1 31 31 VAL H H 28 7.180 7.180 7.869 -0.689 17768 3621 1 8 . 1 1 32 32 ASN N N 29 115.300 115.300 120.217 -4.917 17768 3622 1 8 . 1 1 32 32 ASN HA H 29 4.700 4.700 4.986 -0.286 17768 3623 1 8 . 1 1 32 32 ASN CA C 29 55.800 55.800 53.751 2.049 17768 3624 1 8 . 1 1 32 32 ASN CB C 29 40.400 40.400 39.667 0.733 17768 3625 1 8 . 1 1 32 32 ASN H H 29 8.670 8.670 9.065 -0.395 17768 3626 1 8 . 1 1 33 33 GLN N N 30 108.900 108.900 119.017 -10.117 17768 3627 1 8 . 1 1 33 33 GLN HA H 30 4.620 4.620 4.601 0.019 17768 3628 1 8 . 1 1 33 33 GLN CA C 30 55.600 55.600 54.880 0.720 17768 3629 1 8 . 1 1 33 33 GLN CB C 30 30.400 30.400 28.048 2.352 17768 3630 1 8 . 1 1 33 33 GLN H H 30 7.190 7.190 8.493 -1.303 17768 3631 1 8 . 1 1 34 34 VAL N N 31 122.000 122.000 118.261 3.739 17768 3632 1 8 . 1 1 34 34 VAL HA H 31 4.910 4.910 5.065 -0.155 17768 3633 1 8 . 1 1 34 34 VAL CA C 31 62.600 62.600 61.035 1.565 17768 3634 1 8 . 1 1 34 34 VAL CB C 31 33.800 33.800 31.243 2.557 17768 3635 1 8 . 1 1 34 34 VAL H H 31 8.860 8.860 7.431 1.429 17768 3636 1 8 . 1 1 35 35 THR N N 32 119.200 119.200 121.200 -2.000 17768 3637 1 8 . 1 1 35 35 THR HA H 32 4.900 4.900 4.709 0.191 17768 3638 1 8 . 1 1 35 35 THR CA C 32 59.100 59.100 60.325 -1.225 17768 3639 1 8 . 1 1 35 35 THR CB C 32 70.100 70.100 72.208 -2.108 17768 3640 1 8 . 1 1 35 35 THR H H 32 8.910 8.910 8.708 0.202 17768 3641 1 8 . 1 1 36 36 GLU H H 33 8.200 8.200 9.067 -0.867 17768 3642 1 8 . 1 1 38 38 PRO HA H 35 4.120 4.120 4.585 -0.465 17768 3643 1 8 . 1 1 39 39 GLY N N 36 111.100 111.100 112.148 -1.048 17768 3644 1 8 . 1 1 39 39 GLY CA C 36 44.700 44.700 45.481 -0.781 17768 3645 1 8 . 1 1 39 39 GLY H H 36 8.570 8.570 8.917 -0.347 17768 3646 1 8 . 1 1 40 40 LYS HA H 37 3.820 3.820 4.571 -0.751 17768 3647 1 8 . 1 1 40 40 LYS CA C 37 58.800 58.800 58.302 0.498 17768 3648 1 8 . 1 1 40 40 LYS CB C 37 32.600 32.600 32.308 0.292 17768 3649 1 8 . 1 1 40 40 LYS H H 37 7.070 7.070 8.546 -1.476 17768 3650 1 8 . 1 1 41 41 ASP N N 38 116.100 116.100 116.596 -0.496 17768 3651 1 8 . 1 1 41 41 ASP HA H 38 4.570 4.570 4.703 -0.133 17768 3652 1 8 . 1 1 41 41 ASP CA C 38 53.500 53.500 53.097 0.403 17768 3653 1 8 . 1 1 41 41 ASP CB C 38 40.800 40.800 39.531 1.269 17768 3654 1 8 . 1 1 41 41 ASP H H 38 8.250 8.250 8.413 -0.163 17768 3655 1 8 . 1 1 42 42 ASP N N 39 123.300 123.300 122.397 0.903 17768 3656 1 8 . 1 1 42 42 ASP HA H 39 4.450 4.450 4.676 -0.226 17768 3657 1 8 . 1 1 42 42 ASP CA C 39 53.500 53.500 52.055 1.445 17768 3658 1 8 . 1 1 42 42 ASP CB C 39 39.300 39.300 41.173 -1.873 17768 3659 1 8 . 1 1 42 42 ASP H H 39 7.070 7.070 7.318 -0.248 17768 3660 1 8 . 1 1 43 43 PRO HA H 40 4.300 4.300 4.150 0.150 17768 3661 1 8 . 1 1 43 43 PRO CA C 40 62.500 62.500 62.694 -0.194 17768 3662 1 8 . 1 1 43 43 PRO CB C 40 32.100 32.100 32.559 -0.459 17768 3663 1 8 . 1 1 44 44 TYR N N 41 122.700 122.700 119.516 3.184 17768 3664 1 8 . 1 1 44 44 TYR HA H 41 4.600 4.600 4.895 -0.295 17768 3665 1 8 . 1 1 44 44 TYR CA C 41 55.100 55.100 56.750 -1.650 17768 3666 1 8 . 1 1 44 44 TYR CB C 41 37.500 37.500 38.143 -0.643 17768 3667 1 8 . 1 1 44 44 TYR H H 41 8.200 8.200 8.383 -0.183 17768 3668 1 8 . 1 1 45 45 PRO HA H 42 5.600 5.600 5.181 0.419 17768 3669 1 8 . 1 1 45 45 PRO CA C 42 62.500 62.500 62.793 -0.293 17768 3670 1 8 . 1 1 45 45 PRO CB C 42 36.100 36.100 33.321 2.780 17768 3671 1 8 . 1 1 46 46 TYR N N 43 113.000 113.000 116.521 -3.521 17768 3672 1 8 . 1 1 46 46 TYR HA H 43 5.160 5.160 4.829 0.331 17768 3673 1 8 . 1 1 46 46 TYR CA C 43 57.700 57.700 57.395 0.305 17768 3674 1 8 . 1 1 46 46 TYR CB C 43 40.900 40.900 39.802 1.098 17768 3675 1 8 . 1 1 46 46 TYR H H 43 8.640 8.640 8.659 -0.019 17768 3676 1 8 . 1 1 47 47 VAL N N 44 118.300 118.300 120.744 -2.444 17768 3677 1 8 . 1 1 47 47 VAL HA H 44 5.500 5.500 4.882 0.618 17768 3678 1 8 . 1 1 47 47 VAL CA C 44 60.800 60.800 60.895 -0.095 17768 3679 1 8 . 1 1 47 47 VAL CB C 44 35.300 35.300 34.727 0.573 17768 3680 1 8 . 1 1 47 47 VAL H H 44 8.210 8.210 8.428 -0.218 17768 3681 1 8 . 1 1 48 48 VAL N N 45 127.100 127.100 124.176 2.924 17768 3682 1 8 . 1 1 48 48 VAL HA H 45 5.510 5.510 5.104 0.406 17768 3683 1 8 . 1 1 48 48 VAL CA C 45 59.700 59.700 59.288 0.413 17768 3684 1 8 . 1 1 48 48 VAL CB C 45 35.300 35.300 34.578 0.722 17768 3685 1 8 . 1 1 48 48 VAL H H 45 9.960 9.960 8.474 1.486 17768 3686 1 8 . 1 1 49 49 ILE N N 46 126.500 126.500 124.359 2.141 17768 3687 1 8 . 1 1 49 49 ILE HA H 46 3.990 3.990 4.843 -0.853 17768 3688 1 8 . 1 1 49 49 ILE CA C 46 60.900 60.900 59.916 0.984 17768 3689 1 8 . 1 1 49 49 ILE CB C 46 38.200 38.200 38.564 -0.364 17768 3690 1 8 . 1 1 49 49 ILE H H 46 8.160 8.160 8.097 0.063 17768 3691 1 8 . 1 1 50 50 GLY N N 47 116.200 116.200 113.729 2.471 17768 3692 1 8 . 1 1 50 50 GLY CA C 47 44.900 44.900 45.441 -0.541 17768 3693 1 8 . 1 1 50 50 GLY H H 47 8.100 8.100 8.077 0.023 17768 3694 1 8 . 1 1 51 51 ASP N N 48 118.000 118.000 118.492 -0.492 17768 3695 1 8 . 1 1 51 51 ASP HA H 48 4.490 4.490 5.017 -0.527 17768 3696 1 8 . 1 1 51 51 ASP CA C 48 54.900 54.900 52.981 1.919 17768 3697 1 8 . 1 1 51 51 ASP CB C 48 42.500 42.500 44.269 -1.769 17768 3698 1 8 . 1 1 51 51 ASP H H 48 8.150 8.150 8.320 -0.170 17768 3699 1 8 . 1 1 52 52 GLN N N 49 118.000 118.000 121.027 -3.027 17768 3700 1 8 . 1 1 52 52 GLN HA H 49 4.910 4.910 4.673 0.237 17768 3701 1 8 . 1 1 52 52 GLN CA C 49 55.000 55.000 54.603 0.397 17768 3702 1 8 . 1 1 52 52 GLN CB C 49 31.100 31.100 31.619 -0.519 17768 3703 1 8 . 1 1 52 52 GLN H H 49 8.400 8.400 8.546 -0.146 17768 3704 1 8 . 1 1 53 53 SER N N 50 115.900 115.900 117.817 -1.917 17768 3705 1 8 . 1 1 53 53 SER CA C 50 58.200 58.200 57.642 0.558 17768 3706 1 8 . 1 1 53 53 SER CB C 50 64.700 64.700 63.931 0.769 17768 3707 1 8 . 1 1 53 53 SER H H 50 8.770 8.770 8.575 0.195 17768 3708 1 8 . 1 1 56 56 PRO HA H 53 4.300 4.300 4.530 -0.230 17768 3709 1 8 . 1 1 57 57 PHE N N 54 126.200 126.200 119.816 6.384 17768 3710 1 8 . 1 1 57 57 PHE HA H 54 4.860 4.860 4.708 0.152 17768 3711 1 8 . 1 1 57 57 PHE CA C 54 53.100 53.100 56.928 -3.828 17768 3712 1 8 . 1 1 57 57 PHE CB C 54 40.400 40.400 42.065 -1.665 17768 3713 1 8 . 1 1 57 57 PHE H H 54 8.620 8.620 8.456 0.164 17768 3714 1 8 . 1 1 59 59 THR HA H 56 4.910 4.910 4.426 0.484 17768 3715 1 8 . 1 1 60 60 LYS N N 57 123.900 123.900 123.274 0.626 17768 3716 1 8 . 1 1 60 60 LYS HA H 57 4.670 4.670 4.081 0.589 17768 3717 1 8 . 1 1 60 60 LYS CA C 57 56.900 56.900 56.480 0.420 17768 3718 1 8 . 1 1 60 60 LYS CB C 57 31.400 31.400 32.096 -0.696 17768 3719 1 8 . 1 1 60 60 LYS H H 57 8.760 8.760 8.492 0.268 17768 3720 1 8 . 1 1 61 61 SER N N 58 113.900 113.900 121.051 -7.151 17768 3721 1 8 . 1 1 61 61 SER HA H 58 4.690 4.690 3.879 0.811 17768 3722 1 8 . 1 1 61 61 SER CA C 58 55.000 55.000 58.083 -3.083 17768 3723 1 8 . 1 1 61 61 SER CB C 58 63.000 63.000 62.311 0.689 17768 3724 1 8 . 1 1 61 61 SER H H 58 8.400 8.400 8.605 -0.205 17768 3725 1 8 . 1 1 66 66 ASN N N 63 117.100 117.100 118.097 -0.997 17768 3726 1 8 . 1 1 66 66 ASN HA H 63 5.660 5.660 5.439 0.221 17768 3727 1 8 . 1 1 66 66 ASN CA C 63 53.100 53.100 52.471 0.629 17768 3728 1 8 . 1 1 66 66 ASN CB C 63 41.400 41.400 40.646 0.754 17768 3729 1 8 . 1 1 66 66 ASN H H 63 8.260 8.260 7.721 0.539 17768 3730 1 8 . 1 1 67 67 ILE N N 64 120.300 120.300 125.599 -5.299 17768 3731 1 8 . 1 1 67 67 ILE HA H 64 4.620 4.620 4.486 0.134 17768 3732 1 8 . 1 1 67 67 ILE CA C 64 61.300 61.300 58.889 2.410 17768 3733 1 8 . 1 1 67 67 ILE CB C 64 43.200 43.200 39.697 3.503 17768 3734 1 8 . 1 1 67 67 ILE H H 64 8.910 8.910 9.101 -0.191 17768 3735 1 8 . 1 1 68 68 THR N N 65 124.100 124.100 124.203 -0.103 17768 3736 1 8 . 1 1 68 68 THR HA H 65 5.490 5.490 5.223 0.267 17768 3737 1 8 . 1 1 68 68 THR CA C 65 61.900 61.900 61.585 0.315 17768 3738 1 8 . 1 1 68 68 THR CB C 65 70.200 70.200 70.731 -0.531 17768 3739 1 8 . 1 1 68 68 THR H H 65 8.940 8.940 8.432 0.508 17768 3740 1 8 . 1 1 69 69 MET N N 66 126.700 126.700 126.224 0.476 17768 3741 1 8 . 1 1 69 69 MET HA H 66 5.050 5.050 5.089 -0.039 17768 3742 1 8 . 1 1 69 69 MET CA C 66 55.100 55.100 54.480 0.620 17768 3743 1 8 . 1 1 69 69 MET CB C 66 38.100 38.100 37.334 0.766 17768 3744 1 8 . 1 1 69 69 MET H H 66 9.200 9.200 9.201 -0.001 17768 3745 1 8 . 1 1 70 70 ASP N N 67 123.500 123.500 121.255 2.245 17768 3746 1 8 . 1 1 70 70 ASP HA H 67 5.410 5.410 5.235 0.175 17768 3747 1 8 . 1 1 70 70 ASP CA C 67 53.000 53.000 52.942 0.058 17768 3748 1 8 . 1 1 70 70 ASP CB C 67 43.500 43.500 45.595 -2.095 17768 3749 1 8 . 1 1 70 70 ASP H H 67 7.720 7.720 8.240 -0.520 17768 3750 1 8 . 1 1 71 71 PHE N N 68 116.900 116.900 116.718 0.182 17768 3751 1 8 . 1 1 71 71 PHE HA H 68 4.830 4.830 5.239 -0.409 17768 3752 1 8 . 1 1 71 71 PHE CA C 68 57.000 57.000 55.088 1.912 17768 3753 1 8 . 1 1 71 71 PHE CB C 68 43.000 43.000 41.258 1.742 17768 3754 1 8 . 1 1 71 71 PHE H H 68 9.130 9.130 8.612 0.518 17768 3755 1 8 . 1 1 72 72 HIS N N 69 120.400 120.400 120.291 0.109 17768 3756 1 8 . 1 1 72 72 HIS HA H 69 5.430 5.430 4.653 0.777 17768 3757 1 8 . 1 1 72 72 HIS CA C 69 55.200 55.200 54.599 0.601 17768 3758 1 8 . 1 1 72 72 HIS CB C 69 35.100 35.100 31.267 3.833 17768 3759 1 8 . 1 1 72 72 HIS H H 69 9.350 9.350 9.301 0.049 17768 3760 1 8 . 1 1 73 73 VAL N N 70 124.900 124.900 123.934 0.966 17768 3761 1 8 . 1 1 73 73 VAL HA H 70 4.440 4.440 4.152 0.288 17768 3762 1 8 . 1 1 73 73 VAL CA C 70 62.000 62.000 61.809 0.191 17768 3763 1 8 . 1 1 73 73 VAL CB C 70 34.300 34.300 32.731 1.569 17768 3764 1 8 . 1 1 73 73 VAL H H 70 9.610 9.610 8.228 1.382 17768 3765 1 8 . 1 1 74 74 TRP N N 71 129.500 129.500 126.380 3.120 17768 3766 1 8 . 1 1 74 74 TRP HA H 71 4.940 4.940 5.156 -0.216 17768 3767 1 8 . 1 1 74 74 TRP CA C 71 55.800 55.800 55.064 0.736 17768 3768 1 8 . 1 1 74 74 TRP CB C 71 31.000 31.000 33.336 -2.336 17768 3769 1 8 . 1 1 74 74 TRP H H 71 8.790 8.790 9.176 -0.386 17768 3770 1 8 . 1 1 75 75 GLY CA C 72 44.400 44.400 44.756 -0.356 17768 3771 1 8 . 1 1 76 76 GLY N N 73 105.500 105.500 110.167 -4.667 17768 3772 1 8 . 1 1 76 76 GLY CA C 73 44.800 44.800 45.110 -0.310 17768 3773 1 8 . 1 1 76 76 GLY H H 73 8.710 8.710 8.378 0.332 17768 3774 1 8 . 1 1 77 77 THR N N 74 114.200 114.200 117.878 -3.678 17768 3775 1 8 . 1 1 77 77 THR HA H 74 4.460 4.460 4.417 0.043 17768 3776 1 8 . 1 1 77 77 THR CA C 74 62.700 62.700 62.634 0.066 17768 3777 1 8 . 1 1 77 77 THR CB C 74 70.000 70.000 70.515 -0.515 17768 3778 1 8 . 1 1 77 77 THR H H 74 9.010 9.010 7.920 1.090 17768 3779 1 8 . 1 1 78 78 THR N N 75 110.800 110.800 115.138 -4.338 17768 3780 1 8 . 1 1 78 78 THR CA C 75 59.100 59.100 61.430 -2.330 17768 3781 1 8 . 1 1 78 78 THR H H 75 7.960 7.960 7.468 0.492 17768 3782 1 8 . 1 1 79 79 ARG CA C 76 60.300 60.300 59.904 0.397 17768 3783 1 8 . 1 1 79 79 ARG CB C 76 29.600 29.600 30.536 -0.936 17768 3784 1 8 . 1 1 80 80 ALA N N 77 120.500 120.500 120.318 0.182 17768 3785 1 8 . 1 1 80 80 ALA HA H 77 4.020 4.020 4.088 -0.068 17768 3786 1 8 . 1 1 80 80 ALA CA C 77 55.400 55.400 55.043 0.357 17768 3787 1 8 . 1 1 80 80 ALA CB C 77 18.700 18.700 17.994 0.706 17768 3788 1 8 . 1 1 80 80 ALA H H 77 8.290 8.290 8.545 -0.255 17768 3789 1 8 . 1 1 81 81 GLU N N 78 118.800 118.800 118.495 0.305 17768 3790 1 8 . 1 1 81 81 GLU HA H 78 4.040 4.040 4.088 -0.048 17768 3791 1 8 . 1 1 81 81 GLU CA C 78 59.700 59.700 59.729 -0.029 17768 3792 1 8 . 1 1 81 81 GLU CB C 78 30.500 30.500 29.095 1.405 17768 3793 1 8 . 1 1 81 81 GLU H H 78 7.930 7.930 7.973 -0.043 17768 3794 1 8 . 1 1 82 82 ALA N N 79 119.700 119.700 122.322 -2.622 17768 3795 1 8 . 1 1 82 82 ALA HA H 79 3.880 3.880 4.073 -0.193 17768 3796 1 8 . 1 1 82 82 ALA CA C 79 55.500 55.500 55.276 0.224 17768 3797 1 8 . 1 1 82 82 ALA CB C 79 18.400 18.400 18.270 0.130 17768 3798 1 8 . 1 1 82 82 ALA H H 79 7.470 7.470 7.468 0.002 17768 3799 1 8 . 1 1 83 83 GLN N N 80 120.700 120.700 117.119 3.581 17768 3800 1 8 . 1 1 83 83 GLN HA H 80 3.830 3.830 3.982 -0.152 17768 3801 1 8 . 1 1 83 83 GLN CA C 80 59.200 59.200 59.038 0.162 17768 3802 1 8 . 1 1 83 83 GLN CB C 80 28.700 28.700 28.127 0.574 17768 3803 1 8 . 1 1 83 83 GLN H H 80 8.690 8.690 8.291 0.399 17768 3804 1 8 . 1 1 84 84 ASP N N 81 123.100 123.100 120.688 2.412 17768 3805 1 8 . 1 1 84 84 ASP HA H 81 4.370 4.370 4.510 -0.140 17768 3806 1 8 . 1 1 84 84 ASP CA C 81 58.500 58.500 57.157 1.343 17768 3807 1 8 . 1 1 84 84 ASP CB C 81 40.300 40.300 41.402 -1.102 17768 3808 1 8 . 1 1 84 84 ASP H H 81 8.480 8.480 7.789 0.691 17768 3809 1 8 . 1 1 85 85 ILE N N 82 119.300 119.300 117.588 1.712 17768 3810 1 8 . 1 1 85 85 ILE HA H 82 3.540 3.540 3.713 -0.173 17768 3811 1 8 . 1 1 85 85 ILE CA C 82 66.700 66.700 65.034 1.666 17768 3812 1 8 . 1 1 85 85 ILE CB C 82 38.500 38.500 37.604 0.896 17768 3813 1 8 . 1 1 85 85 ILE H H 82 8.340 8.340 8.229 0.111 17768 3814 1 8 . 1 1 86 86 SER N N 83 114.800 114.800 116.719 -1.919 17768 3815 1 8 . 1 1 86 86 SER HA H 83 4.560 4.560 4.083 0.477 17768 3816 1 8 . 1 1 86 86 SER CA C 83 63.500 63.500 62.596 0.904 17768 3817 1 8 . 1 1 86 86 SER H H 83 7.880 7.880 8.384 -0.504 17768 3818 1 8 . 1 1 87 87 SER N N 84 117.400 117.400 117.604 -0.204 17768 3819 1 8 . 1 1 87 87 SER HA H 84 4.400 4.400 4.269 0.131 17768 3820 1 8 . 1 1 87 87 SER CA C 84 58.100 58.100 61.355 -3.255 17768 3821 1 8 . 1 1 87 87 SER H H 84 8.320 8.320 7.707 0.613 17768 3822 1 8 . 1 1 88 88 ARG N N 85 121.100 121.100 121.744 -0.644 17768 3823 1 8 . 1 1 88 88 ARG HA H 85 4.090 4.090 4.336 -0.246 17768 3824 1 8 . 1 1 88 88 ARG CA C 85 58.700 58.700 58.265 0.435 17768 3825 1 8 . 1 1 88 88 ARG H H 85 7.780 7.780 8.410 -0.630 17768 3826 1 8 . 1 1 89 89 VAL N N 86 121.200 121.200 120.492 0.708 17768 3827 1 8 . 1 1 89 89 VAL HA H 86 3.360 3.360 3.663 -0.303 17768 3828 1 8 . 1 1 89 89 VAL CA C 86 67.500 67.500 66.517 0.983 17768 3829 1 8 . 1 1 89 89 VAL CB C 86 31.000 31.000 31.196 -0.196 17768 3830 1 8 . 1 1 89 89 VAL H H 86 8.190 8.190 8.231 -0.041 17768 3831 1 8 . 1 1 90 90 LEU N N 87 117.500 117.500 119.498 -1.998 17768 3832 1 8 . 1 1 90 90 LEU HA H 87 3.690 3.690 4.057 -0.367 17768 3833 1 8 . 1 1 90 90 LEU CA C 87 58.300 58.300 58.305 -0.005 17768 3834 1 8 . 1 1 90 90 LEU CB C 87 41.300 41.300 40.029 1.271 17768 3835 1 8 . 1 1 90 90 LEU H H 87 7.330 7.330 7.884 -0.554 17768 3836 1 8 . 1 1 91 91 GLU N N 88 118.500 118.500 120.980 -2.480 17768 3837 1 8 . 1 1 91 91 GLU HA H 88 3.620 3.620 3.862 -0.242 17768 3838 1 8 . 1 1 91 91 GLU CA C 88 59.100 59.100 58.949 0.151 17768 3839 1 8 . 1 1 91 91 GLU CB C 88 30.600 30.600 29.048 1.552 17768 3840 1 8 . 1 1 91 91 GLU H H 88 7.810 7.810 7.907 -0.097 17768 3841 1 8 . 1 1 92 92 ALA N N 89 121.800 121.800 120.398 1.402 17768 3842 1 8 . 1 1 92 92 ALA HA H 89 3.060 3.060 3.947 -0.887 17768 3843 1 8 . 1 1 92 92 ALA CA C 89 54.400 54.400 54.811 -0.411 17768 3844 1 8 . 1 1 92 92 ALA CB C 89 20.200 20.200 18.794 1.406 17768 3845 1 8 . 1 1 92 92 ALA H H 89 7.820 7.820 7.503 0.318 17768 3846 1 8 . 1 1 93 93 LEU N N 90 113.600 113.600 117.476 -3.876 17768 3847 1 8 . 1 1 93 93 LEU HA H 90 4.020 4.020 4.356 -0.336 17768 3848 1 8 . 1 1 93 93 LEU CA C 90 57.200 57.200 57.617 -0.417 17768 3849 1 8 . 1 1 93 93 LEU CB C 90 43.700 43.700 41.680 2.020 17768 3850 1 8 . 1 1 93 93 LEU H H 90 7.570 7.570 8.197 -0.627 17768 3851 1 8 . 1 1 94 94 THR N N 91 102.400 102.400 109.814 -7.414 17768 3852 1 8 . 1 1 94 94 THR HA H 91 4.510 4.510 4.407 0.103 17768 3853 1 8 . 1 1 94 94 THR CA C 91 61.500 61.500 62.908 -1.408 17768 3854 1 8 . 1 1 94 94 THR CB C 91 71.300 71.300 68.540 2.760 17768 3855 1 8 . 1 1 94 94 THR H H 91 7.280 7.280 7.604 -0.324 17768 3856 1 8 . 1 1 95 95 TYR N N 92 123.600 123.600 123.186 0.414 17768 3857 1 8 . 1 1 95 95 TYR HA H 92 4.330 4.330 4.337 -0.007 17768 3858 1 8 . 1 1 95 95 TYR CA C 92 59.700 59.700 59.858 -0.158 17768 3859 1 8 . 1 1 95 95 TYR CB C 92 37.600 37.600 39.471 -1.871 17768 3860 1 8 . 1 1 95 95 TYR H H 92 7.900 7.900 7.882 0.018 17768 3861 1 8 . 1 1 96 96 LYS N N 93 117.500 117.500 120.472 -2.972 17768 3862 1 8 . 1 1 96 96 LYS HA H 93 4.550 4.550 4.414 0.136 17768 3863 1 8 . 1 1 96 96 LYS CA C 93 53.700 53.700 52.579 1.121 17768 3864 1 8 . 1 1 96 96 LYS CB C 93 33.500 33.500 32.921 0.579 17768 3865 1 8 . 1 1 96 96 LYS H H 93 7.000 7.000 7.389 -0.389 17768 3866 1 8 . 1 1 97 97 PRO HA H 94 4.370 4.370 4.380 -0.010 17768 3867 1 8 . 1 1 97 97 PRO CA C 94 63.600 63.600 62.408 1.192 17768 3868 1 8 . 1 1 97 97 PRO CB C 94 32.700 32.700 32.495 0.205 17768 3869 1 8 . 1 1 98 98 LEU N N 95 125.400 125.400 122.866 2.534 17768 3870 1 8 . 1 1 98 98 LEU HA H 95 4.620 4.620 4.471 0.149 17768 3871 1 8 . 1 1 98 98 LEU CA C 95 53.800 53.800 54.874 -1.074 17768 3872 1 8 . 1 1 98 98 LEU CB C 95 43.600 43.600 40.840 2.760 17768 3873 1 8 . 1 1 98 98 LEU H H 95 8.380 8.380 8.653 -0.273 17768 3874 1 8 . 1 1 99 99 MET N N 96 123.100 123.100 124.136 -1.036 17768 3875 1 8 . 1 1 99 99 MET HA H 96 5.480 5.480 5.401 0.079 17768 3876 1 8 . 1 1 99 99 MET CA C 96 55.200 55.200 54.818 0.382 17768 3877 1 8 . 1 1 99 99 MET CB C 96 37.200 37.200 36.513 0.687 17768 3878 1 8 . 1 1 99 99 MET H H 96 8.480 8.480 8.291 0.189 17768 3879 1 8 . 1 1 100 100 PHE N N 97 122.900 122.900 125.880 -2.980 17768 3880 1 8 . 1 1 100 100 PHE HA H 97 4.390 4.390 4.958 -0.568 17768 3881 1 8 . 1 1 100 100 PHE CA C 97 60.300 60.300 58.303 1.997 17768 3882 1 8 . 1 1 100 100 PHE CB C 97 43.100 43.100 42.166 0.934 17768 3883 1 8 . 1 1 100 100 PHE H H 97 8.640 8.640 9.164 -0.524 17768 3884 1 8 . 1 1 101 101 GLU N N 98 125.300 125.300 125.391 -0.091 17768 3885 1 8 . 1 1 101 101 GLU HA H 98 3.430 3.430 3.627 -0.197 17768 3886 1 8 . 1 1 101 101 GLU CA C 98 58.200 58.200 56.539 1.661 17768 3887 1 8 . 1 1 101 101 GLU CB C 98 28.400 28.400 27.486 0.914 17768 3888 1 8 . 1 1 101 101 GLU H H 98 8.640 8.640 8.662 -0.022 17768 3889 1 8 . 1 1 102 102 GLY N N 99 107.100 107.100 104.408 2.692 17768 3890 1 8 . 1 1 102 102 GLY CA C 99 45.700 45.700 44.794 0.907 17768 3891 1 8 . 1 1 102 102 GLY H H 99 8.250 8.250 8.158 0.092 17768 3892 1 8 . 1 1 103 103 PHE N N 100 120.200 120.200 123.564 -3.364 17768 3893 1 8 . 1 1 103 103 PHE HA H 100 4.730 4.730 4.680 0.050 17768 3894 1 8 . 1 1 103 103 PHE CA C 100 57.900 57.900 55.311 2.589 17768 3895 1 8 . 1 1 103 103 PHE CB C 100 43.000 43.000 40.370 2.630 17768 3896 1 8 . 1 1 103 103 PHE H H 100 8.310 8.310 7.548 0.762 17768 3897 1 8 . 1 1 104 104 THR N N 101 116.100 116.100 121.876 -5.776 17768 3898 1 8 . 1 1 104 104 THR HA H 101 4.970 4.970 4.917 0.053 17768 3899 1 8 . 1 1 104 104 THR CA C 101 61.900 61.900 60.793 1.107 17768 3900 1 8 . 1 1 104 104 THR CB C 101 71.400 71.400 70.073 1.327 17768 3901 1 8 . 1 1 104 104 THR H H 101 8.250 8.250 7.972 0.278 17768 3902 1 8 . 1 1 105 105 PHE N N 102 123.200 123.200 123.045 0.155 17768 3903 1 8 . 1 1 105 105 PHE HA H 102 5.610 5.610 4.596 1.014 17768 3904 1 8 . 1 1 105 105 PHE CA C 102 55.600 55.600 55.923 -0.324 17768 3905 1 8 . 1 1 105 105 PHE CB C 102 42.600 42.600 41.383 1.218 17768 3906 1 8 . 1 1 105 105 PHE H H 102 8.840 8.840 8.529 0.311 17768 3907 1 8 . 1 1 106 106 VAL N N 103 120.000 120.000 123.545 -3.545 17768 3908 1 8 . 1 1 106 106 VAL HA H 103 4.500 4.500 4.382 0.118 17768 3909 1 8 . 1 1 106 106 VAL CA C 103 61.200 61.200 60.986 0.214 17768 3910 1 8 . 1 1 106 106 VAL CB C 103 35.200 35.200 32.901 2.299 17768 3911 1 8 . 1 1 106 106 VAL H H 103 8.460 8.460 8.331 0.129 17768 3912 1 8 . 1 1 107 107 ALA N N 104 130.400 130.400 131.396 -0.996 17768 3913 1 8 . 1 1 107 107 ALA HA H 104 3.840 3.840 4.595 -0.755 17768 3914 1 8 . 1 1 107 107 ALA CA C 104 52.400 52.400 51.228 1.172 17768 3915 1 8 . 1 1 107 107 ALA CB C 104 17.800 17.800 19.977 -2.177 17768 3916 1 8 . 1 1 107 107 ALA H H 104 9.210 9.210 8.771 0.439 17768 3917 1 8 . 1 1 108 108 LYS N N 105 127.100 127.100 125.442 1.658 17768 3918 1 8 . 1 1 108 108 LYS HA H 105 4.230 4.230 4.361 -0.131 17768 3919 1 8 . 1 1 108 108 LYS CA C 105 56.200 56.200 55.922 0.278 17768 3920 1 8 . 1 1 108 108 LYS H H 105 8.670 8.670 8.528 0.142 17768 3921 1 8 . 1 1 115 115 VAL HA H 112 4.500 4.500 4.141 0.359 17768 3922 1 8 . 1 1 115 115 VAL CA C 112 62.200 62.200 61.842 0.358 17768 3923 1 8 . 1 1 115 115 VAL CB C 112 33.500 33.500 32.445 1.055 17768 3924 1 8 . 1 1 116 116 ILE N N 113 125.200 125.200 127.258 -2.058 17768 3925 1 8 . 1 1 116 116 ILE HA H 113 4.520 4.520 4.414 0.106 17768 3926 1 8 . 1 1 116 116 ILE CA C 113 59.900 59.900 59.898 0.002 17768 3927 1 8 . 1 1 116 116 ILE CB C 113 41.700 41.700 41.653 0.047 17768 3928 1 8 . 1 1 116 116 ILE H H 113 8.760 8.760 8.300 0.460 17768 3929 1 8 . 1 1 117 117 THR N N 114 119.000 119.000 118.816 0.184 17768 3930 1 8 . 1 1 117 117 THR HA H 114 4.560 4.560 4.846 -0.286 17768 3931 1 8 . 1 1 117 117 THR CA C 114 62.300 62.300 61.382 0.918 17768 3932 1 8 . 1 1 117 117 THR CB C 114 69.400 69.400 70.130 -0.730 17768 3933 1 8 . 1 1 117 117 THR H H 114 8.380 8.380 8.205 0.175 17768 3934 1 8 . 1 1 118 118 ASP N N 115 126.200 126.200 125.853 0.347 17768 3935 1 8 . 1 1 118 118 ASP HA H 115 4.650 4.650 4.968 -0.318 17768 3936 1 8 . 1 1 118 118 ASP CA C 115 54.500 54.500 53.809 0.691 17768 3937 1 8 . 1 1 118 118 ASP CB C 115 43.300 43.300 42.476 0.824 17768 3938 1 8 . 1 1 118 118 ASP H H 115 8.920 8.920 8.715 0.205 17768 3939 1 8 . 1 1 119 119 THR HA H 116 3.990 3.990 4.189 -0.199 17768 3940 1 8 . 1 1 119 119 THR CA C 116 64.800 64.800 64.258 0.542 17768 3941 1 8 . 1 1 119 119 THR CB C 116 69.200 69.200 69.023 0.176 17768 3942 1 8 . 1 1 120 120 ASP N N 117 120.500 120.500 120.574 -0.074 17768 3943 1 8 . 1 1 120 120 ASP CA C 117 54.800 54.800 53.494 1.306 17768 3944 1 8 . 1 1 120 120 ASP CB C 117 39.700 39.700 41.093 -1.393 17768 3945 1 8 . 1 1 120 120 ASP H H 117 8.360 8.360 7.978 0.382 17768 3946 1 8 . 1 1 121 121 GLY N N 118 108.600 108.600 108.362 0.238 17768 3947 1 8 . 1 1 121 121 GLY CA C 118 45.800 45.800 45.101 0.699 17768 3948 1 8 . 1 1 121 121 GLY H H 118 8.310 8.310 7.744 0.566 17768 3949 1 8 . 1 1 122 122 VAL N N 119 118.600 118.600 117.117 1.483 17768 3950 1 8 . 1 1 122 122 VAL HA H 119 4.200 4.200 4.121 0.079 17768 3951 1 8 . 1 1 122 122 VAL CA C 119 63.200 63.200 62.513 0.687 17768 3952 1 8 . 1 1 122 122 VAL CB C 119 36.000 36.000 32.531 3.470 17768 3953 1 8 . 1 1 122 122 VAL H H 119 8.500 8.500 7.582 0.918 17768 3954 1 8 . 1 1 123 123 THR N N 120 123.300 123.300 118.316 4.984 17768 3955 1 8 . 1 1 123 123 THR HA H 120 4.030 4.030 4.041 -0.011 17768 3956 1 8 . 1 1 123 123 THR CA C 120 64.800 64.800 63.679 1.121 17768 3957 1 8 . 1 1 123 123 THR CB C 120 68.400 68.400 69.215 -0.815 17768 3958 1 8 . 1 1 123 123 THR H H 120 9.700 9.700 8.197 1.503 17768 3959 1 8 . 1 1 124 124 LYS N N 121 125.500 125.500 129.290 -3.790 17768 3960 1 8 . 1 1 124 124 LYS HA H 121 4.550 4.550 4.700 -0.150 17768 3961 1 8 . 1 1 124 124 LYS CA C 121 54.300 54.300 54.831 -0.531 17768 3962 1 8 . 1 1 124 124 LYS H H 121 8.650 8.650 8.318 0.332 17768 3963 1 8 . 1 1 125 125 HIS N N 122 121.400 121.400 122.087 -0.687 17768 3964 1 8 . 1 1 125 125 HIS HA H 122 5.080 5.080 5.314 -0.234 17768 3965 1 8 . 1 1 125 125 HIS CA C 122 51.600 51.600 54.196 -2.596 17768 3966 1 8 . 1 1 125 125 HIS CB C 122 31.600 31.600 32.016 -0.416 17768 3967 1 8 . 1 1 125 125 HIS H H 122 8.580 8.580 8.336 0.244 17768 3968 1 8 . 1 1 126 126 GLY N N 123 114.000 114.000 110.647 3.353 17768 3969 1 8 . 1 1 126 126 GLY CA C 123 44.200 44.200 44.239 -0.039 17768 3970 1 8 . 1 1 126 126 GLY H H 123 10.010 10.010 8.464 1.546 17768 3971 1 8 . 1 1 127 127 ILE N N 124 124.000 124.000 123.728 0.272 17768 3972 1 8 . 1 1 127 127 ILE HA H 124 4.480 4.480 4.380 0.100 17768 3973 1 8 . 1 1 127 127 ILE CA C 124 60.700 60.700 59.531 1.169 17768 3974 1 8 . 1 1 127 127 ILE CB C 124 41.100 41.100 39.290 1.810 17768 3975 1 8 . 1 1 127 127 ILE H H 124 8.740 8.740 8.451 0.289 17768 3976 1 8 . 1 1 128 128 ILE N N 125 126.200 126.200 129.940 -3.740 17768 3977 1 8 . 1 1 128 128 ILE HA H 125 4.780 4.780 4.354 0.426 17768 3978 1 8 . 1 1 128 128 ILE CA C 125 60.100 60.100 60.241 -0.141 17768 3979 1 8 . 1 1 128 128 ILE CB C 125 41.800 41.800 39.217 2.583 17768 3980 1 8 . 1 1 128 128 ILE H H 125 8.640 8.640 8.656 -0.016 17768 3981 1 8 . 1 1 129 129 LYS N N 126 126.300 126.300 128.597 -2.297 17768 3982 1 8 . 1 1 129 129 LYS HA H 126 5.410 5.410 4.734 0.676 17768 3983 1 8 . 1 1 129 129 LYS CA C 126 55.600 55.600 55.237 0.363 17768 3984 1 8 . 1 1 129 129 LYS CB C 126 36.100 36.100 34.155 1.945 17768 3985 1 8 . 1 1 129 129 LYS H H 126 8.990 8.990 8.446 0.544 17768 3986 1 8 . 1 1 130 130 VAL N N 127 126.300 126.300 125.605 0.695 17768 3987 1 8 . 1 1 130 130 VAL HA H 127 4.560 4.560 4.067 0.493 17768 3988 1 8 . 1 1 130 130 VAL CA C 127 61.100 61.100 60.649 0.451 17768 3989 1 8 . 1 1 130 130 VAL CB C 127 36.000 36.000 34.595 1.405 17768 3990 1 8 . 1 1 130 130 VAL H H 127 8.880 8.880 8.919 -0.039 17768 3991 1 8 . 1 1 131 131 ARG N N 128 126.600 126.600 126.829 -0.229 17768 3992 1 8 . 1 1 131 131 ARG HA H 128 4.960 4.960 5.019 -0.059 17768 3993 1 8 . 1 1 131 131 ARG CA C 128 55.600 55.600 54.683 0.917 17768 3994 1 8 . 1 1 131 131 ARG CB C 128 32.600 32.600 32.466 0.134 17768 3995 1 8 . 1 1 131 131 ARG H H 128 8.720 8.720 8.413 0.307 17768 3996 1 8 . 1 1 132 132 PHE N N 129 125.700 125.700 126.075 -0.375 17768 3997 1 8 . 1 1 132 132 PHE HA H 129 5.610 5.610 5.644 -0.034 17768 3998 1 8 . 1 1 132 132 PHE CA C 129 56.600 56.600 55.804 0.796 17768 3999 1 8 . 1 1 132 132 PHE CB C 129 42.400 42.400 41.993 0.407 17768 4000 1 8 . 1 1 132 132 PHE H H 129 9.720 9.720 9.282 0.438 17768 4001 1 8 . 1 1 133 133 THR N N 130 114.700 114.700 119.221 -4.521 17768 4002 1 8 . 1 1 133 133 THR HA H 130 5.070 5.070 5.400 -0.330 17768 4003 1 8 . 1 1 133 133 THR CA C 130 61.800 61.800 61.248 0.552 17768 4004 1 8 . 1 1 133 133 THR CB C 130 71.100 71.100 72.127 -1.027 17768 4005 1 8 . 1 1 133 133 THR H H 130 9.100 9.100 9.298 -0.198 17768 4006 1 8 . 1 1 134 134 ILE N N 131 123.000 123.000 122.710 0.290 17768 4007 1 8 . 1 1 134 134 ILE CA C 131 61.400 61.400 58.496 2.904 17768 4008 1 8 . 1 1 134 134 ILE H H 131 8.400 8.400 8.168 0.232 17768 4009 1 9 . 1 1 6 6 TRP HA H 3 4.240 4.240 4.638 -0.398 17768 4010 1 9 . 1 1 6 6 TRP CB C 3 29.900 29.900 30.478 -0.578 17768 4011 1 9 . 1 1 8 8 LEU CA C 5 57.800 57.800 56.917 0.883 17768 4012 1 9 . 1 1 8 8 LEU CB C 5 39.700 39.700 40.229 -0.529 17768 4013 1 9 . 1 1 9 9 ALA N N 6 122.500 122.500 121.489 1.011 17768 4014 1 9 . 1 1 9 9 ALA HA H 6 2.980 2.980 4.147 -1.167 17768 4015 1 9 . 1 1 9 9 ALA CA C 6 54.700 54.700 55.071 -0.371 17768 4016 1 9 . 1 1 9 9 ALA CB C 6 18.800 18.800 17.990 0.810 17768 4017 1 9 . 1 1 9 9 ALA H H 6 8.150 8.150 8.054 0.096 17768 4018 1 9 . 1 1 10 10 SER N N 7 112.300 112.300 114.073 -1.773 17768 4019 1 9 . 1 1 10 10 SER HA H 7 3.660 3.660 4.253 -0.593 17768 4020 1 9 . 1 1 10 10 SER CA C 7 62.300 62.300 61.366 0.934 17768 4021 1 9 . 1 1 10 10 SER H H 7 7.910 7.910 7.828 0.082 17768 4022 1 9 . 1 1 11 11 ARG N N 8 122.300 122.300 121.222 1.078 17768 4023 1 9 . 1 1 11 11 ARG HA H 8 3.950 3.950 3.978 -0.028 17768 4024 1 9 . 1 1 11 11 ARG CA C 8 58.600 58.600 57.551 1.049 17768 4025 1 9 . 1 1 11 11 ARG CB C 8 29.800 29.800 29.580 0.220 17768 4026 1 9 . 1 1 11 11 ARG H H 8 7.390 7.390 7.340 0.050 17768 4027 1 9 . 1 1 12 12 ALA N N 9 121.500 121.500 122.307 -0.807 17768 4028 1 9 . 1 1 12 12 ALA HA H 9 3.870 3.870 3.696 0.174 17768 4029 1 9 . 1 1 12 12 ALA CA C 9 55.000 55.000 54.239 0.761 17768 4030 1 9 . 1 1 12 12 ALA CB C 9 19.200 19.200 16.680 2.520 17768 4031 1 9 . 1 1 12 12 ALA H H 9 7.720 7.720 7.753 -0.033 17768 4032 1 9 . 1 1 13 13 LEU N N 10 119.000 119.000 117.909 1.091 17768 4033 1 9 . 1 1 13 13 LEU HA H 10 2.910 2.910 3.925 -1.015 17768 4034 1 9 . 1 1 13 13 LEU CA C 10 57.600 57.600 57.441 0.159 17768 4035 1 9 . 1 1 13 13 LEU CB C 10 40.000 40.000 40.242 -0.242 17768 4036 1 9 . 1 1 13 13 LEU H H 10 7.940 7.940 7.229 0.711 17768 4037 1 9 . 1 1 14 14 GLN N N 11 119.300 119.300 118.505 0.795 17768 4038 1 9 . 1 1 14 14 GLN HA H 11 3.350 3.350 3.918 -0.568 17768 4039 1 9 . 1 1 14 14 GLN CA C 11 60.700 60.700 58.697 2.003 17768 4040 1 9 . 1 1 14 14 GLN CB C 11 28.000 28.000 28.307 -0.307 17768 4041 1 9 . 1 1 14 14 GLN H H 11 7.390 7.390 8.091 -0.701 17768 4042 1 9 . 1 1 15 15 LYS N N 12 116.200 116.200 120.926 -4.726 17768 4043 1 9 . 1 1 15 15 LYS HA H 12 3.620 3.620 4.041 -0.421 17768 4044 1 9 . 1 1 15 15 LYS CA C 12 58.300 58.300 59.093 -0.792 17768 4045 1 9 . 1 1 15 15 LYS CB C 12 31.800 31.800 32.046 -0.246 17768 4046 1 9 . 1 1 15 15 LYS H H 12 7.470 7.470 7.382 0.088 17768 4047 1 9 . 1 1 16 16 ALA N N 13 121.700 121.700 121.177 0.523 17768 4048 1 9 . 1 1 16 16 ALA HA H 13 4.170 4.170 4.224 -0.054 17768 4049 1 9 . 1 1 16 16 ALA CA C 13 55.400 55.400 55.063 0.337 17768 4050 1 9 . 1 1 16 16 ALA CB C 13 19.600 19.600 18.446 1.154 17768 4051 1 9 . 1 1 16 16 ALA H H 13 8.560 8.560 8.167 0.393 17768 4052 1 9 . 1 1 17 17 THR N N 14 108.700 108.700 116.583 -7.883 17768 4053 1 9 . 1 1 17 17 THR HA H 14 3.650 3.650 4.387 -0.737 17768 4054 1 9 . 1 1 17 17 THR CA C 14 66.500 66.500 66.371 0.129 17768 4055 1 9 . 1 1 17 17 THR CB C 14 69.300 69.300 68.609 0.691 17768 4056 1 9 . 1 1 17 17 THR H H 14 8.210 8.210 8.049 0.161 17768 4057 1 9 . 1 1 18 18 VAL N N 15 122.600 122.600 121.393 1.207 17768 4058 1 9 . 1 1 18 18 VAL HA H 15 3.400 3.400 3.759 -0.359 17768 4059 1 9 . 1 1 18 18 VAL CA C 15 68.400 68.400 66.753 1.647 17768 4060 1 9 . 1 1 18 18 VAL CB C 15 31.500 31.500 31.183 0.317 17768 4061 1 9 . 1 1 18 18 VAL H H 15 7.570 7.570 8.357 -0.787 17768 4062 1 9 . 1 1 19 19 GLU N N 16 117.400 117.400 120.193 -2.793 17768 4063 1 9 . 1 1 19 19 GLU HA H 16 4.170 4.170 4.291 -0.121 17768 4064 1 9 . 1 1 19 19 GLU CA C 16 59.700 59.700 59.717 -0.017 17768 4065 1 9 . 1 1 19 19 GLU CB C 16 29.200 29.200 29.623 -0.423 17768 4066 1 9 . 1 1 19 19 GLU H H 16 7.560 7.560 8.113 -0.553 17768 4067 1 9 . 1 1 20 20 ASN N N 17 120.900 120.900 118.691 2.209 17768 4068 1 9 . 1 1 20 20 ASN HA H 17 4.230 4.230 4.677 -0.447 17768 4069 1 9 . 1 1 20 20 ASN CA C 17 57.200 57.200 56.232 0.968 17768 4070 1 9 . 1 1 20 20 ASN CB C 17 37.900 37.900 38.181 -0.281 17768 4071 1 9 . 1 1 20 20 ASN H H 17 8.150 8.150 8.117 0.033 17768 4072 1 9 . 1 1 21 21 LEU N N 18 119.500 119.500 120.641 -1.141 17768 4073 1 9 . 1 1 21 21 LEU HA H 18 3.920 3.920 4.200 -0.280 17768 4074 1 9 . 1 1 21 21 LEU CA C 18 60.100 60.100 57.601 2.499 17768 4075 1 9 . 1 1 21 21 LEU CB C 18 42.600 42.600 41.844 0.756 17768 4076 1 9 . 1 1 21 21 LEU H H 18 8.500 8.500 8.132 0.368 17768 4077 1 9 . 1 1 22 22 GLU N N 19 112.100 112.100 116.266 -4.166 17768 4078 1 9 . 1 1 22 22 GLU HA H 19 4.600 4.600 4.203 0.397 17768 4079 1 9 . 1 1 22 22 GLU CA C 19 58.700 58.700 58.080 0.620 17768 4080 1 9 . 1 1 22 22 GLU CB C 19 30.200 30.200 30.319 -0.119 17768 4081 1 9 . 1 1 22 22 GLU H H 19 8.450 8.450 8.333 0.117 17768 4082 1 9 . 1 1 23 23 SER N N 20 110.300 110.300 114.898 -4.598 17768 4083 1 9 . 1 1 23 23 SER HA H 20 4.490 4.490 4.549 -0.059 17768 4084 1 9 . 1 1 23 23 SER CA C 20 58.600 58.600 60.306 -1.706 17768 4085 1 9 . 1 1 23 23 SER H H 20 7.570 7.570 7.999 -0.429 17768 4086 1 9 . 1 1 24 24 TYR N N 21 125.300 125.300 125.038 0.262 17768 4087 1 9 . 1 1 24 24 TYR HA H 21 4.580 4.580 4.176 0.404 17768 4088 1 9 . 1 1 24 24 TYR CA C 21 57.700 57.700 55.183 2.517 17768 4089 1 9 . 1 1 24 24 TYR CB C 21 37.400 37.400 37.474 -0.074 17768 4090 1 9 . 1 1 24 24 TYR H H 21 7.560 7.560 8.227 -0.667 17768 4091 1 9 . 1 1 25 25 GLN N N 22 130.000 130.000 127.551 2.449 17768 4092 1 9 . 1 1 25 25 GLN HA H 22 3.850 3.850 4.008 -0.158 17768 4093 1 9 . 1 1 25 25 GLN CA C 22 60.800 60.800 59.360 1.440 17768 4094 1 9 . 1 1 25 25 GLN CB C 22 26.300 26.300 26.077 0.223 17768 4095 1 9 . 1 1 25 25 GLN H H 22 8.710 8.710 8.209 0.501 17768 4096 1 9 . 1 1 26 26 PRO HA H 23 4.010 4.010 4.098 -0.088 17768 4097 1 9 . 1 1 27 27 LEU N N 24 112.400 112.400 117.772 -5.372 17768 4098 1 9 . 1 1 27 27 LEU HA H 24 4.210 4.210 4.151 0.059 17768 4099 1 9 . 1 1 27 27 LEU CA C 24 57.300 57.300 56.767 0.533 17768 4100 1 9 . 1 1 27 27 LEU CB C 24 43.100 43.100 42.199 0.901 17768 4101 1 9 . 1 1 27 27 LEU H H 24 6.720 6.720 7.507 -0.787 17768 4102 1 9 . 1 1 28 28 MET N N 25 116.900 116.900 115.738 1.162 17768 4103 1 9 . 1 1 28 28 MET HA H 25 4.510 4.510 4.182 0.328 17768 4104 1 9 . 1 1 28 28 MET CA C 25 55.900 55.900 58.473 -2.573 17768 4105 1 9 . 1 1 28 28 MET CB C 25 29.100 29.100 32.725 -3.625 17768 4106 1 9 . 1 1 28 28 MET H H 25 7.620 7.620 7.293 0.327 17768 4107 1 9 . 1 1 29 29 GLU N N 26 116.100 116.100 116.703 -0.603 17768 4108 1 9 . 1 1 29 29 GLU HA H 26 4.140 4.140 4.285 -0.145 17768 4109 1 9 . 1 1 29 29 GLU CA C 26 58.400 58.400 57.711 0.689 17768 4110 1 9 . 1 1 29 29 GLU CB C 26 30.300 30.300 29.683 0.617 17768 4111 1 9 . 1 1 29 29 GLU H H 26 8.060 8.060 7.860 0.200 17768 4112 1 9 . 1 1 30 30 MET N N 27 115.100 115.100 116.774 -1.674 17768 4113 1 9 . 1 1 30 30 MET HA H 27 4.450 4.450 4.542 -0.092 17768 4114 1 9 . 1 1 30 30 MET CA C 27 57.000 57.000 55.373 1.627 17768 4115 1 9 . 1 1 30 30 MET CB C 27 36.500 36.500 34.267 2.233 17768 4116 1 9 . 1 1 30 30 MET H H 27 7.920 7.920 7.268 0.652 17768 4117 1 9 . 1 1 31 31 VAL N N 28 107.100 107.100 118.570 -11.470 17768 4118 1 9 . 1 1 31 31 VAL HA H 28 4.710 4.710 4.314 0.396 17768 4119 1 9 . 1 1 31 31 VAL CA C 28 58.600 58.600 60.425 -1.825 17768 4120 1 9 . 1 1 31 31 VAL CB C 28 36.500 36.500 35.336 1.164 17768 4121 1 9 . 1 1 31 31 VAL H H 28 7.180 7.180 8.117 -0.937 17768 4122 1 9 . 1 1 32 32 ASN N N 29 115.300 115.300 123.565 -8.265 17768 4123 1 9 . 1 1 32 32 ASN HA H 29 4.700 4.700 4.875 -0.175 17768 4124 1 9 . 1 1 32 32 ASN CA C 29 55.800 55.800 54.148 1.652 17768 4125 1 9 . 1 1 32 32 ASN CB C 29 40.400 40.400 40.141 0.260 17768 4126 1 9 . 1 1 32 32 ASN H H 29 8.670 8.670 8.727 -0.057 17768 4127 1 9 . 1 1 33 33 GLN N N 30 108.900 108.900 118.651 -9.751 17768 4128 1 9 . 1 1 33 33 GLN HA H 30 4.620 4.620 4.561 0.059 17768 4129 1 9 . 1 1 33 33 GLN CA C 30 55.600 55.600 54.710 0.890 17768 4130 1 9 . 1 1 33 33 GLN CB C 30 30.400 30.400 29.525 0.875 17768 4131 1 9 . 1 1 33 33 GLN H H 30 7.190 7.190 8.465 -1.275 17768 4132 1 9 . 1 1 34 34 VAL N N 31 122.000 122.000 121.554 0.446 17768 4133 1 9 . 1 1 34 34 VAL HA H 31 4.910 4.910 4.664 0.246 17768 4134 1 9 . 1 1 34 34 VAL CA C 31 62.600 62.600 61.790 0.810 17768 4135 1 9 . 1 1 34 34 VAL CB C 31 33.800 33.800 32.260 1.540 17768 4136 1 9 . 1 1 34 34 VAL H H 31 8.860 8.860 7.986 0.874 17768 4137 1 9 . 1 1 35 35 THR N N 32 119.200 119.200 123.695 -4.495 17768 4138 1 9 . 1 1 35 35 THR HA H 32 4.900 4.900 4.732 0.168 17768 4139 1 9 . 1 1 35 35 THR CA C 32 59.100 59.100 60.819 -1.719 17768 4140 1 9 . 1 1 35 35 THR CB C 32 70.100 70.100 71.728 -1.628 17768 4141 1 9 . 1 1 35 35 THR H H 32 8.910 8.910 8.962 -0.052 17768 4142 1 9 . 1 1 36 36 GLU H H 33 8.200 8.200 8.753 -0.553 17768 4143 1 9 . 1 1 38 38 PRO HA H 35 4.120 4.120 4.616 -0.496 17768 4144 1 9 . 1 1 39 39 GLY N N 36 111.100 111.100 108.669 2.431 17768 4145 1 9 . 1 1 39 39 GLY CA C 36 44.700 44.700 45.707 -1.007 17768 4146 1 9 . 1 1 39 39 GLY H H 36 8.570 8.570 8.155 0.415 17768 4147 1 9 . 1 1 40 40 LYS HA H 37 3.820 3.820 4.293 -0.473 17768 4148 1 9 . 1 1 40 40 LYS CA C 37 58.800 58.800 57.596 1.204 17768 4149 1 9 . 1 1 40 40 LYS CB C 37 32.600 32.600 32.541 0.059 17768 4150 1 9 . 1 1 40 40 LYS H H 37 7.070 7.070 8.385 -1.315 17768 4151 1 9 . 1 1 41 41 ASP N N 38 116.100 116.100 115.142 0.958 17768 4152 1 9 . 1 1 41 41 ASP HA H 38 4.570 4.570 4.523 0.047 17768 4153 1 9 . 1 1 41 41 ASP CA C 38 53.500 53.500 52.939 0.561 17768 4154 1 9 . 1 1 41 41 ASP CB C 38 40.800 40.800 40.189 0.611 17768 4155 1 9 . 1 1 41 41 ASP H H 38 8.250 8.250 8.212 0.038 17768 4156 1 9 . 1 1 42 42 ASP N N 39 123.300 123.300 122.644 0.656 17768 4157 1 9 . 1 1 42 42 ASP HA H 39 4.450 4.450 4.743 -0.293 17768 4158 1 9 . 1 1 42 42 ASP CA C 39 53.500 53.500 52.127 1.373 17768 4159 1 9 . 1 1 42 42 ASP CB C 39 39.300 39.300 40.844 -1.544 17768 4160 1 9 . 1 1 42 42 ASP H H 39 7.070 7.070 7.178 -0.108 17768 4161 1 9 . 1 1 43 43 PRO HA H 40 4.300 4.300 4.275 0.025 17768 4162 1 9 . 1 1 43 43 PRO CA C 40 62.500 62.500 63.066 -0.566 17768 4163 1 9 . 1 1 43 43 PRO CB C 40 32.100 32.100 32.249 -0.149 17768 4164 1 9 . 1 1 44 44 TYR N N 41 122.700 122.700 121.151 1.549 17768 4165 1 9 . 1 1 44 44 TYR HA H 41 4.600 4.600 4.821 -0.221 17768 4166 1 9 . 1 1 44 44 TYR CA C 41 55.100 55.100 56.342 -1.242 17768 4167 1 9 . 1 1 44 44 TYR CB C 41 37.500 37.500 38.505 -1.005 17768 4168 1 9 . 1 1 44 44 TYR H H 41 8.200 8.200 8.448 -0.248 17768 4169 1 9 . 1 1 45 45 PRO HA H 42 5.600 5.600 5.050 0.550 17768 4170 1 9 . 1 1 45 45 PRO CA C 42 62.500 62.500 62.659 -0.159 17768 4171 1 9 . 1 1 45 45 PRO CB C 42 36.100 36.100 33.630 2.470 17768 4172 1 9 . 1 1 46 46 TYR N N 43 113.000 113.000 116.344 -3.344 17768 4173 1 9 . 1 1 46 46 TYR HA H 43 5.160 5.160 4.753 0.407 17768 4174 1 9 . 1 1 46 46 TYR CA C 43 57.700 57.700 56.568 1.132 17768 4175 1 9 . 1 1 46 46 TYR CB C 43 40.900 40.900 39.919 0.981 17768 4176 1 9 . 1 1 46 46 TYR H H 43 8.640 8.640 8.847 -0.207 17768 4177 1 9 . 1 1 47 47 VAL N N 44 118.300 118.300 119.598 -1.298 17768 4178 1 9 . 1 1 47 47 VAL HA H 44 5.500 5.500 4.642 0.858 17768 4179 1 9 . 1 1 47 47 VAL CA C 44 60.800 60.800 60.795 0.005 17768 4180 1 9 . 1 1 47 47 VAL CB C 44 35.300 35.300 36.232 -0.932 17768 4181 1 9 . 1 1 47 47 VAL H H 44 8.210 8.210 8.021 0.189 17768 4182 1 9 . 1 1 48 48 VAL N N 45 127.100 127.100 119.740 7.360 17768 4183 1 9 . 1 1 48 48 VAL HA H 45 5.510 5.510 5.478 0.032 17768 4184 1 9 . 1 1 48 48 VAL CA C 45 59.700 59.700 58.940 0.760 17768 4185 1 9 . 1 1 48 48 VAL CB C 45 35.300 35.300 35.066 0.233 17768 4186 1 9 . 1 1 48 48 VAL H H 45 9.960 9.960 8.715 1.245 17768 4187 1 9 . 1 1 49 49 ILE N N 46 126.500 126.500 122.747 3.753 17768 4188 1 9 . 1 1 49 49 ILE HA H 46 3.990 3.990 4.870 -0.880 17768 4189 1 9 . 1 1 49 49 ILE CA C 46 60.900 60.900 60.006 0.894 17768 4190 1 9 . 1 1 49 49 ILE CB C 46 38.200 38.200 39.585 -1.385 17768 4191 1 9 . 1 1 49 49 ILE H H 46 8.160 8.160 8.155 0.005 17768 4192 1 9 . 1 1 50 50 GLY N N 47 116.200 116.200 113.190 3.010 17768 4193 1 9 . 1 1 50 50 GLY CA C 47 44.900 44.900 46.096 -1.196 17768 4194 1 9 . 1 1 50 50 GLY H H 47 8.100 8.100 8.930 -0.830 17768 4195 1 9 . 1 1 51 51 ASP N N 48 118.000 118.000 119.822 -1.822 17768 4196 1 9 . 1 1 51 51 ASP HA H 48 4.490 4.490 4.823 -0.333 17768 4197 1 9 . 1 1 51 51 ASP CA C 48 54.900 54.900 52.721 2.179 17768 4198 1 9 . 1 1 51 51 ASP CB C 48 42.500 42.500 43.299 -0.799 17768 4199 1 9 . 1 1 51 51 ASP H H 48 8.150 8.150 8.253 -0.103 17768 4200 1 9 . 1 1 52 52 GLN N N 49 118.000 118.000 121.711 -3.711 17768 4201 1 9 . 1 1 52 52 GLN HA H 49 4.910 4.910 4.065 0.845 17768 4202 1 9 . 1 1 52 52 GLN CA C 49 55.000 55.000 55.484 -0.484 17768 4203 1 9 . 1 1 52 52 GLN CB C 49 31.100 31.100 30.248 0.852 17768 4204 1 9 . 1 1 52 52 GLN H H 49 8.400 8.400 8.635 -0.235 17768 4205 1 9 . 1 1 53 53 SER N N 50 115.900 115.900 122.312 -6.412 17768 4206 1 9 . 1 1 53 53 SER CA C 50 58.200 58.200 60.378 -2.178 17768 4207 1 9 . 1 1 53 53 SER CB C 50 64.700 64.700 63.189 1.511 17768 4208 1 9 . 1 1 53 53 SER H H 50 8.770 8.770 8.933 -0.163 17768 4209 1 9 . 1 1 56 56 PRO HA H 53 4.300 4.300 4.741 -0.441 17768 4210 1 9 . 1 1 57 57 PHE N N 54 126.200 126.200 123.204 2.996 17768 4211 1 9 . 1 1 57 57 PHE HA H 54 4.860 4.860 4.731 0.129 17768 4212 1 9 . 1 1 57 57 PHE CA C 54 53.100 53.100 57.356 -4.256 17768 4213 1 9 . 1 1 57 57 PHE CB C 54 40.400 40.400 41.330 -0.930 17768 4214 1 9 . 1 1 57 57 PHE H H 54 8.620 8.620 8.386 0.234 17768 4215 1 9 . 1 1 59 59 THR HA H 56 4.910 4.910 4.460 0.450 17768 4216 1 9 . 1 1 60 60 LYS N N 57 123.900 123.900 129.511 -5.611 17768 4217 1 9 . 1 1 60 60 LYS HA H 57 4.670 4.670 4.355 0.315 17768 4218 1 9 . 1 1 60 60 LYS CA C 57 56.900 56.900 56.004 0.896 17768 4219 1 9 . 1 1 60 60 LYS CB C 57 31.400 31.400 30.979 0.421 17768 4220 1 9 . 1 1 60 60 LYS H H 57 8.760 8.760 8.776 -0.016 17768 4221 1 9 . 1 1 61 61 SER N N 58 113.900 113.900 115.217 -1.317 17768 4222 1 9 . 1 1 61 61 SER HA H 58 4.690 4.690 4.638 0.052 17768 4223 1 9 . 1 1 61 61 SER CA C 58 55.000 55.000 58.077 -3.076 17768 4224 1 9 . 1 1 61 61 SER CB C 58 63.000 63.000 63.615 -0.615 17768 4225 1 9 . 1 1 61 61 SER H H 58 8.400 8.400 7.939 0.461 17768 4226 1 9 . 1 1 66 66 ASN N N 63 117.100 117.100 118.512 -1.412 17768 4227 1 9 . 1 1 66 66 ASN HA H 63 5.660 5.660 5.617 0.043 17768 4228 1 9 . 1 1 66 66 ASN CA C 63 53.100 53.100 52.586 0.514 17768 4229 1 9 . 1 1 66 66 ASN CB C 63 41.400 41.400 42.441 -1.041 17768 4230 1 9 . 1 1 66 66 ASN H H 63 8.260 8.260 7.995 0.265 17768 4231 1 9 . 1 1 67 67 ILE N N 64 120.300 120.300 118.533 1.767 17768 4232 1 9 . 1 1 67 67 ILE HA H 64 4.620 4.620 4.506 0.114 17768 4233 1 9 . 1 1 67 67 ILE CA C 64 61.300 61.300 60.753 0.547 17768 4234 1 9 . 1 1 67 67 ILE CB C 64 43.200 43.200 41.719 1.481 17768 4235 1 9 . 1 1 67 67 ILE H H 64 8.910 8.910 8.303 0.607 17768 4236 1 9 . 1 1 68 68 THR N N 65 124.100 124.100 121.163 2.937 17768 4237 1 9 . 1 1 68 68 THR HA H 65 5.490 5.490 4.931 0.559 17768 4238 1 9 . 1 1 68 68 THR CA C 65 61.900 61.900 60.865 1.035 17768 4239 1 9 . 1 1 68 68 THR CB C 65 70.200 70.200 70.256 -0.056 17768 4240 1 9 . 1 1 68 68 THR H H 65 8.940 8.940 8.294 0.646 17768 4241 1 9 . 1 1 69 69 MET N N 66 126.700 126.700 128.549 -1.849 17768 4242 1 9 . 1 1 69 69 MET HA H 66 5.050 5.050 4.545 0.505 17768 4243 1 9 . 1 1 69 69 MET CA C 66 55.100 55.100 54.775 0.325 17768 4244 1 9 . 1 1 69 69 MET CB C 66 38.100 38.100 36.680 1.420 17768 4245 1 9 . 1 1 69 69 MET H H 66 9.200 9.200 9.210 -0.010 17768 4246 1 9 . 1 1 70 70 ASP N N 67 123.500 123.500 123.448 0.052 17768 4247 1 9 . 1 1 70 70 ASP HA H 67 5.410 5.410 5.251 0.159 17768 4248 1 9 . 1 1 70 70 ASP CA C 67 53.000 53.000 52.854 0.146 17768 4249 1 9 . 1 1 70 70 ASP CB C 67 43.500 43.500 44.084 -0.584 17768 4250 1 9 . 1 1 70 70 ASP H H 67 7.720 7.720 8.150 -0.430 17768 4251 1 9 . 1 1 71 71 PHE N N 68 116.900 116.900 118.807 -1.907 17768 4252 1 9 . 1 1 71 71 PHE HA H 68 4.830 4.830 4.890 -0.060 17768 4253 1 9 . 1 1 71 71 PHE CA C 68 57.000 57.000 55.522 1.478 17768 4254 1 9 . 1 1 71 71 PHE CB C 68 43.000 43.000 41.561 1.439 17768 4255 1 9 . 1 1 71 71 PHE H H 68 9.130 9.130 9.073 0.057 17768 4256 1 9 . 1 1 72 72 HIS N N 69 120.400 120.400 121.277 -0.877 17768 4257 1 9 . 1 1 72 72 HIS HA H 69 5.430 5.430 5.034 0.396 17768 4258 1 9 . 1 1 72 72 HIS CA C 69 55.200 55.200 54.599 0.601 17768 4259 1 9 . 1 1 72 72 HIS CB C 69 35.100 35.100 31.098 4.002 17768 4260 1 9 . 1 1 72 72 HIS H H 69 9.350 9.350 8.968 0.382 17768 4261 1 9 . 1 1 73 73 VAL N N 70 124.900 124.900 116.591 8.309 17768 4262 1 9 . 1 1 73 73 VAL HA H 70 4.440 4.440 4.535 -0.095 17768 4263 1 9 . 1 1 73 73 VAL CA C 70 62.000 62.000 59.763 2.237 17768 4264 1 9 . 1 1 73 73 VAL CB C 70 34.300 34.300 34.375 -0.075 17768 4265 1 9 . 1 1 73 73 VAL H H 70 9.610 9.610 8.664 0.946 17768 4266 1 9 . 1 1 74 74 TRP N N 71 129.500 129.500 125.281 4.219 17768 4267 1 9 . 1 1 74 74 TRP HA H 71 4.940 4.940 5.087 -0.147 17768 4268 1 9 . 1 1 74 74 TRP CA C 71 55.800 55.800 55.555 0.245 17768 4269 1 9 . 1 1 74 74 TRP CB C 71 31.000 31.000 33.455 -2.455 17768 4270 1 9 . 1 1 74 74 TRP H H 71 8.790 8.790 8.736 0.054 17768 4271 1 9 . 1 1 75 75 GLY CA C 72 44.400 44.400 44.223 0.177 17768 4272 1 9 . 1 1 76 76 GLY N N 73 105.500 105.500 106.262 -0.762 17768 4273 1 9 . 1 1 76 76 GLY CA C 73 44.800 44.800 45.519 -0.719 17768 4274 1 9 . 1 1 76 76 GLY H H 73 8.710 8.710 8.306 0.404 17768 4275 1 9 . 1 1 77 77 THR N N 74 114.200 114.200 113.997 0.203 17768 4276 1 9 . 1 1 77 77 THR HA H 74 4.460 4.460 4.282 0.178 17768 4277 1 9 . 1 1 77 77 THR CA C 74 62.700 62.700 62.538 0.162 17768 4278 1 9 . 1 1 77 77 THR CB C 74 70.000 70.000 69.175 0.825 17768 4279 1 9 . 1 1 77 77 THR H H 74 9.010 9.010 8.444 0.566 17768 4280 1 9 . 1 1 78 78 THR N N 75 110.800 110.800 115.878 -5.078 17768 4281 1 9 . 1 1 78 78 THR CA C 75 59.100 59.100 61.254 -2.154 17768 4282 1 9 . 1 1 78 78 THR H H 75 7.960 7.960 7.739 0.221 17768 4283 1 9 . 1 1 79 79 ARG CA C 76 60.300 60.300 58.935 1.365 17768 4284 1 9 . 1 1 79 79 ARG CB C 76 29.600 29.600 29.669 -0.069 17768 4285 1 9 . 1 1 80 80 ALA N N 77 120.500 120.500 121.511 -1.011 17768 4286 1 9 . 1 1 80 80 ALA HA H 77 4.020 4.020 4.190 -0.170 17768 4287 1 9 . 1 1 80 80 ALA CA C 77 55.400 55.400 54.409 0.991 17768 4288 1 9 . 1 1 80 80 ALA CB C 77 18.700 18.700 17.870 0.830 17768 4289 1 9 . 1 1 80 80 ALA H H 77 8.290 8.290 8.333 -0.043 17768 4290 1 9 . 1 1 81 81 GLU N N 78 118.800 118.800 119.186 -0.386 17768 4291 1 9 . 1 1 81 81 GLU HA H 78 4.040 4.040 3.992 0.048 17768 4292 1 9 . 1 1 81 81 GLU CA C 78 59.700 59.700 59.442 0.258 17768 4293 1 9 . 1 1 81 81 GLU CB C 78 30.500 30.500 29.400 1.100 17768 4294 1 9 . 1 1 81 81 GLU H H 78 7.930 7.930 7.969 -0.039 17768 4295 1 9 . 1 1 82 82 ALA N N 79 119.700 119.700 121.038 -1.338 17768 4296 1 9 . 1 1 82 82 ALA HA H 79 3.880 3.880 4.139 -0.259 17768 4297 1 9 . 1 1 82 82 ALA CA C 79 55.500 55.500 55.215 0.285 17768 4298 1 9 . 1 1 82 82 ALA CB C 79 18.400 18.400 18.207 0.193 17768 4299 1 9 . 1 1 82 82 ALA H H 79 7.470 7.470 7.741 -0.271 17768 4300 1 9 . 1 1 83 83 GLN N N 80 120.700 120.700 117.317 3.383 17768 4301 1 9 . 1 1 83 83 GLN HA H 80 3.830 3.830 4.117 -0.287 17768 4302 1 9 . 1 1 83 83 GLN CA C 80 59.200 59.200 57.911 1.289 17768 4303 1 9 . 1 1 83 83 GLN CB C 80 28.700 28.700 28.122 0.578 17768 4304 1 9 . 1 1 83 83 GLN H H 80 8.690 8.690 7.649 1.041 17768 4305 1 9 . 1 1 84 84 ASP N N 81 123.100 123.100 121.472 1.628 17768 4306 1 9 . 1 1 84 84 ASP HA H 81 4.370 4.370 4.450 -0.080 17768 4307 1 9 . 1 1 84 84 ASP CA C 81 58.500 58.500 57.404 1.096 17768 4308 1 9 . 1 1 84 84 ASP CB C 81 40.300 40.300 40.989 -0.689 17768 4309 1 9 . 1 1 84 84 ASP H H 81 8.480 8.480 7.965 0.515 17768 4310 1 9 . 1 1 85 85 ILE N N 82 119.300 119.300 116.348 2.952 17768 4311 1 9 . 1 1 85 85 ILE HA H 82 3.540 3.540 3.756 -0.216 17768 4312 1 9 . 1 1 85 85 ILE CA C 82 66.700 66.700 64.951 1.748 17768 4313 1 9 . 1 1 85 85 ILE CB C 82 38.500 38.500 37.524 0.976 17768 4314 1 9 . 1 1 85 85 ILE H H 82 8.340 8.340 8.254 0.086 17768 4315 1 9 . 1 1 86 86 SER N N 83 114.800 114.800 115.754 -0.954 17768 4316 1 9 . 1 1 86 86 SER HA H 83 4.560 4.560 4.012 0.548 17768 4317 1 9 . 1 1 86 86 SER CA C 83 63.500 63.500 61.795 1.705 17768 4318 1 9 . 1 1 86 86 SER H H 83 7.880 7.880 7.890 -0.010 17768 4319 1 9 . 1 1 87 87 SER N N 84 117.400 117.400 117.422 -0.022 17768 4320 1 9 . 1 1 87 87 SER HA H 84 4.400 4.400 4.159 0.241 17768 4321 1 9 . 1 1 87 87 SER CA C 84 58.100 58.100 61.669 -3.569 17768 4322 1 9 . 1 1 87 87 SER H H 84 8.320 8.320 8.158 0.162 17768 4323 1 9 . 1 1 88 88 ARG N N 85 121.100 121.100 121.724 -0.624 17768 4324 1 9 . 1 1 88 88 ARG HA H 85 4.090 4.090 4.223 -0.133 17768 4325 1 9 . 1 1 88 88 ARG CA C 85 58.700 58.700 59.046 -0.346 17768 4326 1 9 . 1 1 88 88 ARG H H 85 7.780 7.780 7.838 -0.058 17768 4327 1 9 . 1 1 89 89 VAL N N 86 121.200 121.200 120.996 0.204 17768 4328 1 9 . 1 1 89 89 VAL HA H 86 3.360 3.360 3.658 -0.298 17768 4329 1 9 . 1 1 89 89 VAL CA C 86 67.500 67.500 65.877 1.623 17768 4330 1 9 . 1 1 89 89 VAL CB C 86 31.000 31.000 31.617 -0.617 17768 4331 1 9 . 1 1 89 89 VAL H H 86 8.190 8.190 8.006 0.184 17768 4332 1 9 . 1 1 90 90 LEU N N 87 117.500 117.500 120.963 -3.463 17768 4333 1 9 . 1 1 90 90 LEU HA H 87 3.690 3.690 3.897 -0.207 17768 4334 1 9 . 1 1 90 90 LEU CA C 87 58.300 58.300 58.296 0.004 17768 4335 1 9 . 1 1 90 90 LEU CB C 87 41.300 41.300 41.089 0.211 17768 4336 1 9 . 1 1 90 90 LEU H H 87 7.330 7.330 8.395 -1.065 17768 4337 1 9 . 1 1 91 91 GLU N N 88 118.500 118.500 119.563 -1.063 17768 4338 1 9 . 1 1 91 91 GLU HA H 88 3.620 3.620 3.857 -0.237 17768 4339 1 9 . 1 1 91 91 GLU CA C 88 59.100 59.100 59.029 0.071 17768 4340 1 9 . 1 1 91 91 GLU CB C 88 30.600 30.600 29.497 1.103 17768 4341 1 9 . 1 1 91 91 GLU H H 88 7.810 7.810 7.983 -0.173 17768 4342 1 9 . 1 1 92 92 ALA N N 89 121.800 121.800 120.406 1.394 17768 4343 1 9 . 1 1 92 92 ALA HA H 89 3.060 3.060 3.891 -0.831 17768 4344 1 9 . 1 1 92 92 ALA CA C 89 54.400 54.400 54.944 -0.544 17768 4345 1 9 . 1 1 92 92 ALA CB C 89 20.200 20.200 18.983 1.217 17768 4346 1 9 . 1 1 92 92 ALA H H 89 7.820 7.820 7.553 0.267 17768 4347 1 9 . 1 1 93 93 LEU N N 90 113.600 113.600 116.111 -2.511 17768 4348 1 9 . 1 1 93 93 LEU HA H 90 4.020 4.020 3.988 0.032 17768 4349 1 9 . 1 1 93 93 LEU CA C 90 57.200 57.200 57.528 -0.327 17768 4350 1 9 . 1 1 93 93 LEU CB C 90 43.700 43.700 41.928 1.772 17768 4351 1 9 . 1 1 93 93 LEU H H 90 7.570 7.570 7.931 -0.361 17768 4352 1 9 . 1 1 94 94 THR N N 91 102.400 102.400 109.795 -7.395 17768 4353 1 9 . 1 1 94 94 THR HA H 91 4.510 4.510 4.336 0.174 17768 4354 1 9 . 1 1 94 94 THR CA C 91 61.500 61.500 62.913 -1.413 17768 4355 1 9 . 1 1 94 94 THR CB C 91 71.300 71.300 68.914 2.386 17768 4356 1 9 . 1 1 94 94 THR H H 91 7.280 7.280 7.636 -0.356 17768 4357 1 9 . 1 1 95 95 TYR N N 92 123.600 123.600 125.215 -1.615 17768 4358 1 9 . 1 1 95 95 TYR HA H 92 4.330 4.330 4.327 0.003 17768 4359 1 9 . 1 1 95 95 TYR CA C 92 59.700 59.700 59.421 0.279 17768 4360 1 9 . 1 1 95 95 TYR CB C 92 37.600 37.600 39.368 -1.768 17768 4361 1 9 . 1 1 95 95 TYR H H 92 7.900 7.900 7.959 -0.059 17768 4362 1 9 . 1 1 96 96 LYS N N 93 117.500 117.500 119.545 -2.045 17768 4363 1 9 . 1 1 96 96 LYS HA H 93 4.550 4.550 4.510 0.040 17768 4364 1 9 . 1 1 96 96 LYS CA C 93 53.700 53.700 52.944 0.756 17768 4365 1 9 . 1 1 96 96 LYS CB C 93 33.500 33.500 32.567 0.933 17768 4366 1 9 . 1 1 96 96 LYS H H 93 7.000 7.000 7.398 -0.398 17768 4367 1 9 . 1 1 97 97 PRO HA H 94 4.370 4.370 4.334 0.036 17768 4368 1 9 . 1 1 97 97 PRO CA C 94 63.600 63.600 62.282 1.318 17768 4369 1 9 . 1 1 97 97 PRO CB C 94 32.700 32.700 32.463 0.237 17768 4370 1 9 . 1 1 98 98 LEU N N 95 125.400 125.400 123.492 1.908 17768 4371 1 9 . 1 1 98 98 LEU HA H 95 4.620 4.620 4.367 0.253 17768 4372 1 9 . 1 1 98 98 LEU CA C 95 53.800 53.800 55.006 -1.206 17768 4373 1 9 . 1 1 98 98 LEU CB C 95 43.600 43.600 41.013 2.587 17768 4374 1 9 . 1 1 98 98 LEU H H 95 8.380 8.380 8.591 -0.211 17768 4375 1 9 . 1 1 99 99 MET N N 96 123.100 123.100 123.665 -0.565 17768 4376 1 9 . 1 1 99 99 MET HA H 96 5.480 5.480 5.302 0.178 17768 4377 1 9 . 1 1 99 99 MET CA C 96 55.200 55.200 54.516 0.684 17768 4378 1 9 . 1 1 99 99 MET CB C 96 37.200 37.200 36.888 0.312 17768 4379 1 9 . 1 1 99 99 MET H H 96 8.480 8.480 8.342 0.138 17768 4380 1 9 . 1 1 100 100 PHE N N 97 122.900 122.900 125.296 -2.396 17768 4381 1 9 . 1 1 100 100 PHE HA H 97 4.390 4.390 4.900 -0.510 17768 4382 1 9 . 1 1 100 100 PHE CA C 97 60.300 60.300 57.962 2.338 17768 4383 1 9 . 1 1 100 100 PHE CB C 97 43.100 43.100 41.610 1.490 17768 4384 1 9 . 1 1 100 100 PHE H H 97 8.640 8.640 9.056 -0.416 17768 4385 1 9 . 1 1 101 101 GLU N N 98 125.300 125.300 125.233 0.067 17768 4386 1 9 . 1 1 101 101 GLU HA H 98 3.430 3.430 3.489 -0.059 17768 4387 1 9 . 1 1 101 101 GLU CA C 98 58.200 58.200 56.384 1.816 17768 4388 1 9 . 1 1 101 101 GLU CB C 98 28.400 28.400 27.888 0.512 17768 4389 1 9 . 1 1 101 101 GLU H H 98 8.640 8.640 8.784 -0.144 17768 4390 1 9 . 1 1 102 102 GLY N N 99 107.100 107.100 102.193 4.907 17768 4391 1 9 . 1 1 102 102 GLY CA C 99 45.700 45.700 44.700 1.000 17768 4392 1 9 . 1 1 102 102 GLY H H 99 8.250 8.250 7.725 0.525 17768 4393 1 9 . 1 1 103 103 PHE N N 100 120.200 120.200 122.963 -2.763 17768 4394 1 9 . 1 1 103 103 PHE HA H 100 4.730 4.730 4.658 0.072 17768 4395 1 9 . 1 1 103 103 PHE CA C 100 57.900 57.900 55.680 2.220 17768 4396 1 9 . 1 1 103 103 PHE CB C 100 43.000 43.000 38.669 4.331 17768 4397 1 9 . 1 1 103 103 PHE H H 100 8.310 8.310 7.552 0.758 17768 4398 1 9 . 1 1 104 104 THR N N 101 116.100 116.100 115.031 1.069 17768 4399 1 9 . 1 1 104 104 THR HA H 101 4.970 4.970 4.982 -0.012 17768 4400 1 9 . 1 1 104 104 THR CA C 101 61.900 61.900 60.382 1.518 17768 4401 1 9 . 1 1 104 104 THR CB C 101 71.400 71.400 70.322 1.078 17768 4402 1 9 . 1 1 104 104 THR H H 101 8.250 8.250 8.445 -0.195 17768 4403 1 9 . 1 1 105 105 PHE N N 102 123.200 123.200 122.844 0.356 17768 4404 1 9 . 1 1 105 105 PHE HA H 102 5.610 5.610 5.539 0.071 17768 4405 1 9 . 1 1 105 105 PHE CA C 102 55.600 55.600 55.788 -0.188 17768 4406 1 9 . 1 1 105 105 PHE CB C 102 42.600 42.600 40.765 1.835 17768 4407 1 9 . 1 1 105 105 PHE H H 102 8.840 8.840 8.017 0.823 17768 4408 1 9 . 1 1 106 106 VAL N N 103 120.000 120.000 123.256 -3.256 17768 4409 1 9 . 1 1 106 106 VAL HA H 103 4.500 4.500 4.515 -0.015 17768 4410 1 9 . 1 1 106 106 VAL CA C 103 61.200 61.200 60.591 0.609 17768 4411 1 9 . 1 1 106 106 VAL CB C 103 35.200 35.200 36.031 -0.831 17768 4412 1 9 . 1 1 106 106 VAL H H 103 8.460 8.460 8.803 -0.343 17768 4413 1 9 . 1 1 107 107 ALA N N 104 130.400 130.400 128.875 1.525 17768 4414 1 9 . 1 1 107 107 ALA HA H 104 3.840 3.840 4.764 -0.924 17768 4415 1 9 . 1 1 107 107 ALA CA C 104 52.400 52.400 51.793 0.607 17768 4416 1 9 . 1 1 107 107 ALA CB C 104 17.800 17.800 19.364 -1.565 17768 4417 1 9 . 1 1 107 107 ALA H H 104 9.210 9.210 8.691 0.519 17768 4418 1 9 . 1 1 108 108 LYS N N 105 127.100 127.100 126.751 0.349 17768 4419 1 9 . 1 1 108 108 LYS HA H 105 4.230 4.230 4.404 -0.174 17768 4420 1 9 . 1 1 108 108 LYS CA C 105 56.200 56.200 56.539 -0.339 17768 4421 1 9 . 1 1 108 108 LYS H H 105 8.670 8.670 8.441 0.229 17768 4422 1 9 . 1 1 115 115 VAL HA H 112 4.500 4.500 4.427 0.073 17768 4423 1 9 . 1 1 115 115 VAL CA C 112 62.200 62.200 61.324 0.876 17768 4424 1 9 . 1 1 115 115 VAL CB C 112 33.500 33.500 32.907 0.593 17768 4425 1 9 . 1 1 116 116 ILE N N 113 125.200 125.200 127.121 -1.921 17768 4426 1 9 . 1 1 116 116 ILE HA H 113 4.520 4.520 4.450 0.070 17768 4427 1 9 . 1 1 116 116 ILE CA C 113 59.900 59.900 59.914 -0.014 17768 4428 1 9 . 1 1 116 116 ILE CB C 113 41.700 41.700 41.205 0.495 17768 4429 1 9 . 1 1 116 116 ILE H H 113 8.760 8.760 8.543 0.217 17768 4430 1 9 . 1 1 117 117 THR N N 114 119.000 119.000 121.887 -2.887 17768 4431 1 9 . 1 1 117 117 THR HA H 114 4.560 4.560 4.662 -0.102 17768 4432 1 9 . 1 1 117 117 THR CA C 114 62.300 62.300 60.853 1.447 17768 4433 1 9 . 1 1 117 117 THR CB C 114 69.400 69.400 68.952 0.448 17768 4434 1 9 . 1 1 117 117 THR H H 114 8.380 8.380 8.494 -0.114 17768 4435 1 9 . 1 1 118 118 ASP N N 115 126.200 126.200 126.717 -0.517 17768 4436 1 9 . 1 1 118 118 ASP HA H 115 4.650 4.650 4.857 -0.207 17768 4437 1 9 . 1 1 118 118 ASP CA C 115 54.500 54.500 52.580 1.920 17768 4438 1 9 . 1 1 118 118 ASP CB C 115 43.300 43.300 41.349 1.952 17768 4439 1 9 . 1 1 118 118 ASP H H 115 8.920 8.920 8.173 0.747 17768 4440 1 9 . 1 1 119 119 THR HA H 116 3.990 3.990 4.056 -0.066 17768 4441 1 9 . 1 1 119 119 THR CA C 116 64.800 64.800 64.334 0.466 17768 4442 1 9 . 1 1 119 119 THR CB C 116 69.200 69.200 68.709 0.491 17768 4443 1 9 . 1 1 120 120 ASP N N 117 120.500 120.500 119.811 0.689 17768 4444 1 9 . 1 1 120 120 ASP CA C 117 54.800 54.800 54.340 0.459 17768 4445 1 9 . 1 1 120 120 ASP CB C 117 39.700 39.700 41.101 -1.401 17768 4446 1 9 . 1 1 120 120 ASP H H 117 8.360 8.360 8.200 0.160 17768 4447 1 9 . 1 1 121 121 GLY N N 118 108.600 108.600 108.805 -0.205 17768 4448 1 9 . 1 1 121 121 GLY CA C 118 45.800 45.800 45.994 -0.194 17768 4449 1 9 . 1 1 121 121 GLY H H 118 8.310 8.310 8.048 0.262 17768 4450 1 9 . 1 1 122 122 VAL N N 119 118.600 118.600 120.535 -1.935 17768 4451 1 9 . 1 1 122 122 VAL HA H 119 4.200 4.200 4.372 -0.172 17768 4452 1 9 . 1 1 122 122 VAL CA C 119 63.200 63.200 60.980 2.220 17768 4453 1 9 . 1 1 122 122 VAL CB C 119 36.000 36.000 33.290 2.710 17768 4454 1 9 . 1 1 122 122 VAL H H 119 8.500 8.500 7.539 0.961 17768 4455 1 9 . 1 1 123 123 THR N N 120 123.300 123.300 123.874 -0.574 17768 4456 1 9 . 1 1 123 123 THR HA H 120 4.030 4.030 4.710 -0.680 17768 4457 1 9 . 1 1 123 123 THR CA C 120 64.800 64.800 62.266 2.534 17768 4458 1 9 . 1 1 123 123 THR CB C 120 68.400 68.400 69.809 -1.409 17768 4459 1 9 . 1 1 123 123 THR H H 120 9.700 9.700 8.268 1.432 17768 4460 1 9 . 1 1 124 124 LYS N N 121 125.500 125.500 127.023 -1.523 17768 4461 1 9 . 1 1 124 124 LYS HA H 121 4.550 4.550 4.713 -0.163 17768 4462 1 9 . 1 1 124 124 LYS CA C 121 54.300 54.300 55.682 -1.383 17768 4463 1 9 . 1 1 124 124 LYS H H 121 8.650 8.650 8.712 -0.062 17768 4464 1 9 . 1 1 125 125 HIS N N 122 121.400 121.400 124.031 -2.631 17768 4465 1 9 . 1 1 125 125 HIS HA H 122 5.080 5.080 4.928 0.152 17768 4466 1 9 . 1 1 125 125 HIS CA C 122 51.600 51.600 55.159 -3.559 17768 4467 1 9 . 1 1 125 125 HIS CB C 122 31.600 31.600 33.390 -1.790 17768 4468 1 9 . 1 1 125 125 HIS H H 122 8.580 8.580 8.692 -0.112 17768 4469 1 9 . 1 1 126 126 GLY N N 123 114.000 114.000 113.698 0.302 17768 4470 1 9 . 1 1 126 126 GLY CA C 123 44.200 44.200 44.178 0.022 17768 4471 1 9 . 1 1 126 126 GLY H H 123 10.010 10.010 9.150 0.860 17768 4472 1 9 . 1 1 127 127 ILE N N 124 124.000 124.000 125.628 -1.628 17768 4473 1 9 . 1 1 127 127 ILE HA H 124 4.480 4.480 4.771 -0.291 17768 4474 1 9 . 1 1 127 127 ILE CA C 124 60.700 60.700 59.332 1.368 17768 4475 1 9 . 1 1 127 127 ILE CB C 124 41.100 41.100 40.636 0.464 17768 4476 1 9 . 1 1 127 127 ILE H H 124 8.740 8.740 8.395 0.345 17768 4477 1 9 . 1 1 128 128 ILE N N 125 126.200 126.200 129.147 -2.947 17768 4478 1 9 . 1 1 128 128 ILE HA H 125 4.780 4.780 4.551 0.229 17768 4479 1 9 . 1 1 128 128 ILE CA C 125 60.100 60.100 59.904 0.196 17768 4480 1 9 . 1 1 128 128 ILE CB C 125 41.800 41.800 42.128 -0.328 17768 4481 1 9 . 1 1 128 128 ILE H H 125 8.640 8.640 8.719 -0.079 17768 4482 1 9 . 1 1 129 129 LYS N N 126 126.300 126.300 130.422 -4.122 17768 4483 1 9 . 1 1 129 129 LYS HA H 126 5.410 5.410 5.069 0.341 17768 4484 1 9 . 1 1 129 129 LYS CA C 126 55.600 55.600 54.831 0.768 17768 4485 1 9 . 1 1 129 129 LYS CB C 126 36.100 36.100 35.954 0.146 17768 4486 1 9 . 1 1 129 129 LYS H H 126 8.990 8.990 8.306 0.684 17768 4487 1 9 . 1 1 130 130 VAL N N 127 126.300 126.300 123.930 2.370 17768 4488 1 9 . 1 1 130 130 VAL HA H 127 4.560 4.560 4.757 -0.197 17768 4489 1 9 . 1 1 130 130 VAL CA C 127 61.100 61.100 59.756 1.344 17768 4490 1 9 . 1 1 130 130 VAL CB C 127 36.000 36.000 35.470 0.530 17768 4491 1 9 . 1 1 130 130 VAL H H 127 8.880 8.880 9.084 -0.204 17768 4492 1 9 . 1 1 131 131 ARG N N 128 126.600 126.600 126.507 0.093 17768 4493 1 9 . 1 1 131 131 ARG HA H 128 4.960 4.960 4.970 -0.010 17768 4494 1 9 . 1 1 131 131 ARG CA C 128 55.600 55.600 53.820 1.780 17768 4495 1 9 . 1 1 131 131 ARG CB C 128 32.600 32.600 33.892 -1.292 17768 4496 1 9 . 1 1 131 131 ARG H H 128 8.720 8.720 8.362 0.358 17768 4497 1 9 . 1 1 132 132 PHE N N 129 125.700 125.700 123.475 2.225 17768 4498 1 9 . 1 1 132 132 PHE HA H 129 5.610 5.610 5.427 0.183 17768 4499 1 9 . 1 1 132 132 PHE CA C 129 56.600 56.600 56.067 0.533 17768 4500 1 9 . 1 1 132 132 PHE CB C 129 42.400 42.400 42.760 -0.360 17768 4501 1 9 . 1 1 132 132 PHE H H 129 9.720 9.720 9.091 0.629 17768 4502 1 9 . 1 1 133 133 THR N N 130 114.700 114.700 116.648 -1.948 17768 4503 1 9 . 1 1 133 133 THR HA H 130 5.070 5.070 4.819 0.251 17768 4504 1 9 . 1 1 133 133 THR CA C 130 61.800 61.800 62.028 -0.228 17768 4505 1 9 . 1 1 133 133 THR CB C 130 71.100 71.100 70.637 0.463 17768 4506 1 9 . 1 1 133 133 THR H H 130 9.100 9.100 9.406 -0.306 17768 4507 1 9 . 1 1 134 134 ILE N N 131 123.000 123.000 126.082 -3.082 17768 4508 1 9 . 1 1 134 134 ILE CA C 131 61.400 61.400 60.681 0.719 17768 4509 1 9 . 1 1 134 134 ILE H H 131 8.400 8.400 8.088 0.312 17768 4510 1 10 . 1 1 6 6 TRP HA H 3 4.240 4.240 4.660 -0.420 17768 4511 1 10 . 1 1 6 6 TRP CB C 3 29.900 29.900 29.183 0.717 17768 4512 1 10 . 1 1 8 8 LEU CA C 5 57.800 57.800 56.725 1.075 17768 4513 1 10 . 1 1 8 8 LEU CB C 5 39.700 39.700 41.179 -1.479 17768 4514 1 10 . 1 1 9 9 ALA N N 6 122.500 122.500 122.247 0.253 17768 4515 1 10 . 1 1 9 9 ALA HA H 6 2.980 2.980 4.240 -1.260 17768 4516 1 10 . 1 1 9 9 ALA CA C 6 54.700 54.700 55.760 -1.060 17768 4517 1 10 . 1 1 9 9 ALA CB C 6 18.800 18.800 18.473 0.327 17768 4518 1 10 . 1 1 9 9 ALA H H 6 8.150 8.150 7.943 0.207 17768 4519 1 10 . 1 1 10 10 SER N N 7 112.300 112.300 113.963 -1.663 17768 4520 1 10 . 1 1 10 10 SER HA H 7 3.660 3.660 4.028 -0.368 17768 4521 1 10 . 1 1 10 10 SER CA C 7 62.300 62.300 61.426 0.874 17768 4522 1 10 . 1 1 10 10 SER H H 7 7.910 7.910 8.110 -0.200 17768 4523 1 10 . 1 1 11 11 ARG N N 8 122.300 122.300 121.275 1.025 17768 4524 1 10 . 1 1 11 11 ARG HA H 8 3.950 3.950 4.078 -0.128 17768 4525 1 10 . 1 1 11 11 ARG CA C 8 58.600 58.600 58.532 0.068 17768 4526 1 10 . 1 1 11 11 ARG CB C 8 29.800 29.800 30.334 -0.534 17768 4527 1 10 . 1 1 11 11 ARG H H 8 7.390 7.390 7.598 -0.208 17768 4528 1 10 . 1 1 12 12 ALA N N 9 121.500 121.500 120.924 0.576 17768 4529 1 10 . 1 1 12 12 ALA HA H 9 3.870 3.870 3.812 0.058 17768 4530 1 10 . 1 1 12 12 ALA CA C 9 55.000 55.000 54.323 0.677 17768 4531 1 10 . 1 1 12 12 ALA CB C 9 19.200 19.200 17.621 1.579 17768 4532 1 10 . 1 1 12 12 ALA H H 9 7.720 7.720 8.194 -0.474 17768 4533 1 10 . 1 1 13 13 LEU N N 10 119.000 119.000 117.727 1.273 17768 4534 1 10 . 1 1 13 13 LEU HA H 10 2.910 2.910 4.067 -1.157 17768 4535 1 10 . 1 1 13 13 LEU CA C 10 57.600 57.600 57.428 0.172 17768 4536 1 10 . 1 1 13 13 LEU CB C 10 40.000 40.000 40.720 -0.720 17768 4537 1 10 . 1 1 13 13 LEU H H 10 7.940 7.940 7.293 0.647 17768 4538 1 10 . 1 1 14 14 GLN N N 11 119.300 119.300 120.335 -1.035 17768 4539 1 10 . 1 1 14 14 GLN HA H 11 3.350 3.350 3.954 -0.604 17768 4540 1 10 . 1 1 14 14 GLN CA C 11 60.700 60.700 58.791 1.909 17768 4541 1 10 . 1 1 14 14 GLN CB C 11 28.000 28.000 28.189 -0.189 17768 4542 1 10 . 1 1 14 14 GLN H H 11 7.390 7.390 7.918 -0.528 17768 4543 1 10 . 1 1 15 15 LYS N N 12 116.200 116.200 119.755 -3.555 17768 4544 1 10 . 1 1 15 15 LYS HA H 12 3.620 3.620 4.120 -0.500 17768 4545 1 10 . 1 1 15 15 LYS CA C 12 58.300 58.300 58.855 -0.555 17768 4546 1 10 . 1 1 15 15 LYS CB C 12 31.800 31.800 31.224 0.576 17768 4547 1 10 . 1 1 15 15 LYS H H 12 7.470 7.470 7.594 -0.124 17768 4548 1 10 . 1 1 16 16 ALA N N 13 121.700 121.700 122.568 -0.868 17768 4549 1 10 . 1 1 16 16 ALA HA H 13 4.170 4.170 4.171 -0.001 17768 4550 1 10 . 1 1 16 16 ALA CA C 13 55.400 55.400 55.211 0.189 17768 4551 1 10 . 1 1 16 16 ALA CB C 13 19.600 19.600 18.491 1.109 17768 4552 1 10 . 1 1 16 16 ALA H H 13 8.560 8.560 7.893 0.667 17768 4553 1 10 . 1 1 17 17 THR N N 14 108.700 108.700 113.863 -5.163 17768 4554 1 10 . 1 1 17 17 THR HA H 14 3.650 3.650 4.151 -0.501 17768 4555 1 10 . 1 1 17 17 THR CA C 14 66.500 66.500 65.984 0.516 17768 4556 1 10 . 1 1 17 17 THR CB C 14 69.300 69.300 68.879 0.421 17768 4557 1 10 . 1 1 17 17 THR H H 14 8.210 8.210 8.000 0.210 17768 4558 1 10 . 1 1 18 18 VAL N N 15 122.600 122.600 122.796 -0.196 17768 4559 1 10 . 1 1 18 18 VAL HA H 15 3.400 3.400 3.816 -0.416 17768 4560 1 10 . 1 1 18 18 VAL CA C 15 68.400 68.400 66.916 1.484 17768 4561 1 10 . 1 1 18 18 VAL CB C 15 31.500 31.500 31.887 -0.387 17768 4562 1 10 . 1 1 18 18 VAL H H 15 7.570 7.570 8.563 -0.993 17768 4563 1 10 . 1 1 19 19 GLU N N 16 117.400 117.400 119.800 -2.400 17768 4564 1 10 . 1 1 19 19 GLU HA H 16 4.170 4.170 3.995 0.175 17768 4565 1 10 . 1 1 19 19 GLU CA C 16 59.700 59.700 59.681 0.019 17768 4566 1 10 . 1 1 19 19 GLU CB C 16 29.200 29.200 29.607 -0.407 17768 4567 1 10 . 1 1 19 19 GLU H H 16 7.560 7.560 8.697 -1.137 17768 4568 1 10 . 1 1 20 20 ASN N N 17 120.900 120.900 119.828 1.072 17768 4569 1 10 . 1 1 20 20 ASN HA H 17 4.230 4.230 4.651 -0.421 17768 4570 1 10 . 1 1 20 20 ASN CA C 17 57.200 57.200 56.071 1.129 17768 4571 1 10 . 1 1 20 20 ASN CB C 17 37.900 37.900 38.242 -0.342 17768 4572 1 10 . 1 1 20 20 ASN H H 17 8.150 8.150 8.089 0.061 17768 4573 1 10 . 1 1 21 21 LEU N N 18 119.500 119.500 118.007 1.493 17768 4574 1 10 . 1 1 21 21 LEU HA H 18 3.920 3.920 4.168 -0.248 17768 4575 1 10 . 1 1 21 21 LEU CA C 18 60.100 60.100 57.539 2.561 17768 4576 1 10 . 1 1 21 21 LEU CB C 18 42.600 42.600 41.890 0.710 17768 4577 1 10 . 1 1 21 21 LEU H H 18 8.500 8.500 8.267 0.233 17768 4578 1 10 . 1 1 22 22 GLU N N 19 112.100 112.100 117.625 -5.525 17768 4579 1 10 . 1 1 22 22 GLU HA H 19 4.600 4.600 4.189 0.411 17768 4580 1 10 . 1 1 22 22 GLU CA C 19 58.700 58.700 58.243 0.457 17768 4581 1 10 . 1 1 22 22 GLU CB C 19 30.200 30.200 29.986 0.214 17768 4582 1 10 . 1 1 22 22 GLU H H 19 8.450 8.450 8.044 0.406 17768 4583 1 10 . 1 1 23 23 SER N N 20 110.300 110.300 114.548 -4.248 17768 4584 1 10 . 1 1 23 23 SER HA H 20 4.490 4.490 4.478 0.012 17768 4585 1 10 . 1 1 23 23 SER CA C 20 58.600 58.600 60.361 -1.761 17768 4586 1 10 . 1 1 23 23 SER H H 20 7.570 7.570 7.795 -0.225 17768 4587 1 10 . 1 1 24 24 TYR N N 21 125.300 125.300 125.054 0.246 17768 4588 1 10 . 1 1 24 24 TYR HA H 21 4.580 4.580 4.142 0.438 17768 4589 1 10 . 1 1 24 24 TYR CA C 21 57.700 57.700 55.441 2.259 17768 4590 1 10 . 1 1 24 24 TYR CB C 21 37.400 37.400 37.788 -0.388 17768 4591 1 10 . 1 1 24 24 TYR H H 21 7.560 7.560 8.082 -0.522 17768 4592 1 10 . 1 1 25 25 GLN N N 22 130.000 130.000 128.482 1.518 17768 4593 1 10 . 1 1 25 25 GLN HA H 22 3.850 3.850 3.908 -0.058 17768 4594 1 10 . 1 1 25 25 GLN CA C 22 60.800 60.800 59.247 1.553 17768 4595 1 10 . 1 1 25 25 GLN CB C 22 26.300 26.300 26.013 0.287 17768 4596 1 10 . 1 1 25 25 GLN H H 22 8.710 8.710 8.366 0.344 17768 4597 1 10 . 1 1 26 26 PRO HA H 23 4.010 4.010 4.203 -0.193 17768 4598 1 10 . 1 1 27 27 LEU N N 24 112.400 112.400 120.609 -8.209 17768 4599 1 10 . 1 1 27 27 LEU HA H 24 4.210 4.210 4.086 0.124 17768 4600 1 10 . 1 1 27 27 LEU CA C 24 57.300 57.300 57.271 0.029 17768 4601 1 10 . 1 1 27 27 LEU CB C 24 43.100 43.100 41.644 1.456 17768 4602 1 10 . 1 1 27 27 LEU H H 24 6.720 6.720 7.660 -0.940 17768 4603 1 10 . 1 1 28 28 MET N N 25 116.900 116.900 115.972 0.928 17768 4604 1 10 . 1 1 28 28 MET HA H 25 4.510 4.510 4.247 0.263 17768 4605 1 10 . 1 1 28 28 MET CA C 25 55.900 55.900 58.961 -3.061 17768 4606 1 10 . 1 1 28 28 MET CB C 25 29.100 29.100 32.344 -3.244 17768 4607 1 10 . 1 1 28 28 MET H H 25 7.620 7.620 7.597 0.023 17768 4608 1 10 . 1 1 29 29 GLU N N 26 116.100 116.100 116.857 -0.757 17768 4609 1 10 . 1 1 29 29 GLU HA H 26 4.140 4.140 4.299 -0.159 17768 4610 1 10 . 1 1 29 29 GLU CA C 26 58.400 58.400 57.365 1.034 17768 4611 1 10 . 1 1 29 29 GLU CB C 26 30.300 30.300 29.418 0.882 17768 4612 1 10 . 1 1 29 29 GLU H H 26 8.060 8.060 7.627 0.433 17768 4613 1 10 . 1 1 30 30 MET N N 27 115.100 115.100 117.627 -2.527 17768 4614 1 10 . 1 1 30 30 MET HA H 27 4.450 4.450 4.442 0.008 17768 4615 1 10 . 1 1 30 30 MET CA C 27 57.000 57.000 56.239 0.761 17768 4616 1 10 . 1 1 30 30 MET CB C 27 36.500 36.500 34.772 1.728 17768 4617 1 10 . 1 1 30 30 MET H H 27 7.920 7.920 7.544 0.376 17768 4618 1 10 . 1 1 31 31 VAL N N 28 107.100 107.100 111.164 -4.064 17768 4619 1 10 . 1 1 31 31 VAL HA H 28 4.710 4.710 4.600 0.110 17768 4620 1 10 . 1 1 31 31 VAL CA C 28 58.600 58.600 59.955 -1.355 17768 4621 1 10 . 1 1 31 31 VAL CB C 28 36.500 36.500 34.482 2.018 17768 4622 1 10 . 1 1 31 31 VAL H H 28 7.180 7.180 7.828 -0.648 17768 4623 1 10 . 1 1 32 32 ASN N N 29 115.300 115.300 120.202 -4.902 17768 4624 1 10 . 1 1 32 32 ASN HA H 29 4.700 4.700 4.857 -0.157 17768 4625 1 10 . 1 1 32 32 ASN CA C 29 55.800 55.800 53.777 2.023 17768 4626 1 10 . 1 1 32 32 ASN CB C 29 40.400 40.400 40.612 -0.212 17768 4627 1 10 . 1 1 32 32 ASN H H 29 8.670 8.670 8.640 0.030 17768 4628 1 10 . 1 1 33 33 GLN N N 30 108.900 108.900 119.398 -10.498 17768 4629 1 10 . 1 1 33 33 GLN HA H 30 4.620 4.620 4.592 0.028 17768 4630 1 10 . 1 1 33 33 GLN CA C 30 55.600 55.600 54.417 1.183 17768 4631 1 10 . 1 1 33 33 GLN CB C 30 30.400 30.400 27.849 2.551 17768 4632 1 10 . 1 1 33 33 GLN H H 30 7.190 7.190 8.079 -0.889 17768 4633 1 10 . 1 1 34 34 VAL N N 31 122.000 122.000 122.729 -0.729 17768 4634 1 10 . 1 1 34 34 VAL HA H 31 4.910 4.910 4.825 0.085 17768 4635 1 10 . 1 1 34 34 VAL CA C 31 62.600 62.600 62.372 0.228 17768 4636 1 10 . 1 1 34 34 VAL CB C 31 33.800 33.800 31.249 2.551 17768 4637 1 10 . 1 1 34 34 VAL H H 31 8.860 8.860 7.701 1.159 17768 4638 1 10 . 1 1 35 35 THR N N 32 119.200 119.200 122.244 -3.044 17768 4639 1 10 . 1 1 35 35 THR HA H 32 4.900 4.900 4.737 0.163 17768 4640 1 10 . 1 1 35 35 THR CA C 32 59.100 59.100 59.619 -0.519 17768 4641 1 10 . 1 1 35 35 THR CB C 32 70.100 70.100 72.114 -2.014 17768 4642 1 10 . 1 1 35 35 THR H H 32 8.910 8.910 8.957 -0.047 17768 4643 1 10 . 1 1 36 36 GLU H H 33 8.200 8.200 9.042 -0.842 17768 4644 1 10 . 1 1 38 38 PRO HA H 35 4.120 4.120 4.525 -0.405 17768 4645 1 10 . 1 1 39 39 GLY N N 36 111.100 111.100 111.746 -0.646 17768 4646 1 10 . 1 1 39 39 GLY CA C 36 44.700 44.700 45.865 -1.165 17768 4647 1 10 . 1 1 39 39 GLY H H 36 8.570 8.570 8.886 -0.316 17768 4648 1 10 . 1 1 40 40 LYS HA H 37 3.820 3.820 4.394 -0.574 17768 4649 1 10 . 1 1 40 40 LYS CA C 37 58.800 58.800 58.462 0.338 17768 4650 1 10 . 1 1 40 40 LYS CB C 37 32.600 32.600 31.993 0.607 17768 4651 1 10 . 1 1 40 40 LYS H H 37 7.070 7.070 7.590 -0.520 17768 4652 1 10 . 1 1 41 41 ASP N N 38 116.100 116.100 115.829 0.271 17768 4653 1 10 . 1 1 41 41 ASP HA H 38 4.570 4.570 4.664 -0.094 17768 4654 1 10 . 1 1 41 41 ASP CA C 38 53.500 53.500 52.910 0.590 17768 4655 1 10 . 1 1 41 41 ASP CB C 38 40.800 40.800 39.611 1.188 17768 4656 1 10 . 1 1 41 41 ASP H H 38 8.250 8.250 8.309 -0.059 17768 4657 1 10 . 1 1 42 42 ASP N N 39 123.300 123.300 122.248 1.052 17768 4658 1 10 . 1 1 42 42 ASP HA H 39 4.450 4.450 4.757 -0.307 17768 4659 1 10 . 1 1 42 42 ASP CA C 39 53.500 53.500 52.116 1.384 17768 4660 1 10 . 1 1 42 42 ASP CB C 39 39.300 39.300 41.297 -1.997 17768 4661 1 10 . 1 1 42 42 ASP H H 39 7.070 7.070 7.183 -0.113 17768 4662 1 10 . 1 1 43 43 PRO HA H 40 4.300 4.300 4.086 0.214 17768 4663 1 10 . 1 1 43 43 PRO CA C 40 62.500 62.500 62.147 0.353 17768 4664 1 10 . 1 1 43 43 PRO CB C 40 32.100 32.100 32.457 -0.357 17768 4665 1 10 . 1 1 44 44 TYR N N 41 122.700 122.700 118.785 3.915 17768 4666 1 10 . 1 1 44 44 TYR HA H 41 4.600 4.600 4.717 -0.117 17768 4667 1 10 . 1 1 44 44 TYR CA C 41 55.100 55.100 57.013 -1.913 17768 4668 1 10 . 1 1 44 44 TYR CB C 41 37.500 37.500 37.946 -0.446 17768 4669 1 10 . 1 1 44 44 TYR H H 41 8.200 8.200 8.009 0.191 17768 4670 1 10 . 1 1 45 45 PRO HA H 42 5.600 5.600 5.036 0.564 17768 4671 1 10 . 1 1 45 45 PRO CA C 42 62.500 62.500 62.601 -0.101 17768 4672 1 10 . 1 1 45 45 PRO CB C 42 36.100 36.100 33.055 3.045 17768 4673 1 10 . 1 1 46 46 TYR N N 43 113.000 113.000 116.614 -3.614 17768 4674 1 10 . 1 1 46 46 TYR HA H 43 5.160 5.160 4.896 0.264 17768 4675 1 10 . 1 1 46 46 TYR CA C 43 57.700 57.700 57.665 0.035 17768 4676 1 10 . 1 1 46 46 TYR CB C 43 40.900 40.900 40.231 0.669 17768 4677 1 10 . 1 1 46 46 TYR H H 43 8.640 8.640 8.919 -0.279 17768 4678 1 10 . 1 1 47 47 VAL N N 44 118.300 118.300 120.413 -2.113 17768 4679 1 10 . 1 1 47 47 VAL HA H 44 5.500 5.500 5.065 0.435 17768 4680 1 10 . 1 1 47 47 VAL CA C 44 60.800 60.800 60.478 0.322 17768 4681 1 10 . 1 1 47 47 VAL CB C 44 35.300 35.300 35.727 -0.428 17768 4682 1 10 . 1 1 47 47 VAL H H 44 8.210 8.210 8.196 0.014 17768 4683 1 10 . 1 1 48 48 VAL N N 45 127.100 127.100 122.397 4.703 17768 4684 1 10 . 1 1 48 48 VAL HA H 45 5.510 5.510 5.524 -0.014 17768 4685 1 10 . 1 1 48 48 VAL CA C 45 59.700 59.700 58.744 0.956 17768 4686 1 10 . 1 1 48 48 VAL CB C 45 35.300 35.300 35.417 -0.117 17768 4687 1 10 . 1 1 48 48 VAL H H 45 9.960 9.960 8.691 1.269 17768 4688 1 10 . 1 1 49 49 ILE N N 46 126.500 126.500 124.192 2.308 17768 4689 1 10 . 1 1 49 49 ILE HA H 46 3.990 3.990 4.643 -0.653 17768 4690 1 10 . 1 1 49 49 ILE CA C 46 60.900 60.900 60.262 0.638 17768 4691 1 10 . 1 1 49 49 ILE CB C 46 38.200 38.200 36.957 1.243 17768 4692 1 10 . 1 1 49 49 ILE H H 46 8.160 8.160 8.046 0.114 17768 4693 1 10 . 1 1 50 50 GLY N N 47 116.200 116.200 114.490 1.710 17768 4694 1 10 . 1 1 50 50 GLY CA C 47 44.900 44.900 45.437 -0.537 17768 4695 1 10 . 1 1 50 50 GLY H H 47 8.100 8.100 8.247 -0.147 17768 4696 1 10 . 1 1 51 51 ASP N N 48 118.000 118.000 118.592 -0.592 17768 4697 1 10 . 1 1 51 51 ASP HA H 48 4.490 4.490 4.917 -0.427 17768 4698 1 10 . 1 1 51 51 ASP CA C 48 54.900 54.900 52.806 2.094 17768 4699 1 10 . 1 1 51 51 ASP CB C 48 42.500 42.500 44.538 -2.038 17768 4700 1 10 . 1 1 51 51 ASP H H 48 8.150 8.150 8.344 -0.194 17768 4701 1 10 . 1 1 52 52 GLN N N 49 118.000 118.000 123.941 -5.941 17768 4702 1 10 . 1 1 52 52 GLN HA H 49 4.910 4.910 4.522 0.388 17768 4703 1 10 . 1 1 52 52 GLN CA C 49 55.000 55.000 55.720 -0.720 17768 4704 1 10 . 1 1 52 52 GLN CB C 49 31.100 31.100 28.773 2.327 17768 4705 1 10 . 1 1 52 52 GLN H H 49 8.400 8.400 8.479 -0.079 17768 4706 1 10 . 1 1 53 53 SER N N 50 115.900 115.900 119.498 -3.598 17768 4707 1 10 . 1 1 53 53 SER CA C 50 58.200 58.200 57.932 0.268 17768 4708 1 10 . 1 1 53 53 SER CB C 50 64.700 64.700 64.190 0.510 17768 4709 1 10 . 1 1 53 53 SER H H 50 8.770 8.770 8.384 0.386 17768 4710 1 10 . 1 1 56 56 PRO HA H 53 4.300 4.300 4.401 -0.101 17768 4711 1 10 . 1 1 57 57 PHE N N 54 126.200 126.200 124.693 1.507 17768 4712 1 10 . 1 1 57 57 PHE HA H 54 4.860 4.860 4.695 0.165 17768 4713 1 10 . 1 1 57 57 PHE CA C 54 53.100 53.100 56.506 -3.406 17768 4714 1 10 . 1 1 57 57 PHE CB C 54 40.400 40.400 41.009 -0.609 17768 4715 1 10 . 1 1 57 57 PHE H H 54 8.620 8.620 7.953 0.667 17768 4716 1 10 . 1 1 59 59 THR HA H 56 4.910 4.910 4.529 0.381 17768 4717 1 10 . 1 1 60 60 LYS N N 57 123.900 123.900 122.783 1.117 17768 4718 1 10 . 1 1 60 60 LYS HA H 57 4.670 4.670 4.392 0.278 17768 4719 1 10 . 1 1 60 60 LYS CA C 57 56.900 56.900 56.097 0.803 17768 4720 1 10 . 1 1 60 60 LYS CB C 57 31.400 31.400 32.913 -1.513 17768 4721 1 10 . 1 1 60 60 LYS H H 57 8.760 8.760 8.411 0.349 17768 4722 1 10 . 1 1 61 61 SER N N 58 113.900 113.900 117.261 -3.361 17768 4723 1 10 . 1 1 61 61 SER HA H 58 4.690 4.690 4.317 0.373 17768 4724 1 10 . 1 1 61 61 SER CA C 58 55.000 55.000 59.136 -4.136 17768 4725 1 10 . 1 1 61 61 SER CB C 58 63.000 63.000 63.732 -0.732 17768 4726 1 10 . 1 1 61 61 SER H H 58 8.400 8.400 8.652 -0.252 17768 4727 1 10 . 1 1 66 66 ASN N N 63 117.100 117.100 117.587 -0.487 17768 4728 1 10 . 1 1 66 66 ASN HA H 63 5.660 5.660 5.017 0.643 17768 4729 1 10 . 1 1 66 66 ASN CA C 63 53.100 53.100 53.299 -0.199 17768 4730 1 10 . 1 1 66 66 ASN CB C 63 41.400 41.400 41.675 -0.275 17768 4731 1 10 . 1 1 66 66 ASN H H 63 8.260 8.260 7.677 0.583 17768 4732 1 10 . 1 1 67 67 ILE N N 64 120.300 120.300 122.508 -2.208 17768 4733 1 10 . 1 1 67 67 ILE HA H 64 4.620 4.620 4.449 0.171 17768 4734 1 10 . 1 1 67 67 ILE CA C 64 61.300 61.300 60.500 0.800 17768 4735 1 10 . 1 1 67 67 ILE CB C 64 43.200 43.200 39.144 4.056 17768 4736 1 10 . 1 1 67 67 ILE H H 64 8.910 8.910 8.992 -0.082 17768 4737 1 10 . 1 1 68 68 THR N N 65 124.100 124.100 121.719 2.381 17768 4738 1 10 . 1 1 68 68 THR HA H 65 5.490 5.490 4.805 0.685 17768 4739 1 10 . 1 1 68 68 THR CA C 65 61.900 61.900 60.709 1.191 17768 4740 1 10 . 1 1 68 68 THR CB C 65 70.200 70.200 70.614 -0.414 17768 4741 1 10 . 1 1 68 68 THR H H 65 8.940 8.940 8.571 0.369 17768 4742 1 10 . 1 1 69 69 MET N N 66 126.700 126.700 125.272 1.428 17768 4743 1 10 . 1 1 69 69 MET HA H 66 5.050 5.050 5.026 0.024 17768 4744 1 10 . 1 1 69 69 MET CA C 66 55.100 55.100 54.815 0.285 17768 4745 1 10 . 1 1 69 69 MET CB C 66 38.100 38.100 37.917 0.183 17768 4746 1 10 . 1 1 69 69 MET H H 66 9.200 9.200 9.002 0.198 17768 4747 1 10 . 1 1 70 70 ASP N N 67 123.500 123.500 119.816 3.684 17768 4748 1 10 . 1 1 70 70 ASP HA H 67 5.410 5.410 5.184 0.226 17768 4749 1 10 . 1 1 70 70 ASP CA C 67 53.000 53.000 52.834 0.167 17768 4750 1 10 . 1 1 70 70 ASP CB C 67 43.500 43.500 45.284 -1.784 17768 4751 1 10 . 1 1 70 70 ASP H H 67 7.720 7.720 8.078 -0.358 17768 4752 1 10 . 1 1 71 71 PHE N N 68 116.900 116.900 115.968 0.932 17768 4753 1 10 . 1 1 71 71 PHE HA H 68 4.830 4.830 5.343 -0.513 17768 4754 1 10 . 1 1 71 71 PHE CA C 68 57.000 57.000 54.990 2.010 17768 4755 1 10 . 1 1 71 71 PHE CB C 68 43.000 43.000 41.621 1.379 17768 4756 1 10 . 1 1 71 71 PHE H H 68 9.130 9.130 8.698 0.432 17768 4757 1 10 . 1 1 72 72 HIS N N 69 120.400 120.400 119.139 1.261 17768 4758 1 10 . 1 1 72 72 HIS HA H 69 5.430 5.430 4.712 0.718 17768 4759 1 10 . 1 1 72 72 HIS CA C 69 55.200 55.200 54.627 0.573 17768 4760 1 10 . 1 1 72 72 HIS CB C 69 35.100 35.100 31.309 3.791 17768 4761 1 10 . 1 1 72 72 HIS H H 69 9.350 9.350 9.203 0.147 17768 4762 1 10 . 1 1 73 73 VAL N N 70 124.900 124.900 124.330 0.570 17768 4763 1 10 . 1 1 73 73 VAL HA H 70 4.440 4.440 4.193 0.247 17768 4764 1 10 . 1 1 73 73 VAL CA C 70 62.000 62.000 61.839 0.161 17768 4765 1 10 . 1 1 73 73 VAL CB C 70 34.300 34.300 32.689 1.611 17768 4766 1 10 . 1 1 73 73 VAL H H 70 9.610 9.610 8.204 1.406 17768 4767 1 10 . 1 1 74 74 TRP N N 71 129.500 129.500 126.854 2.646 17768 4768 1 10 . 1 1 74 74 TRP HA H 71 4.940 4.940 5.025 -0.085 17768 4769 1 10 . 1 1 74 74 TRP CA C 71 55.800 55.800 55.676 0.124 17768 4770 1 10 . 1 1 74 74 TRP CB C 71 31.000 31.000 33.154 -2.154 17768 4771 1 10 . 1 1 74 74 TRP H H 71 8.790 8.790 9.098 -0.308 17768 4772 1 10 . 1 1 75 75 GLY CA C 72 44.400 44.400 43.566 0.834 17768 4773 1 10 . 1 1 76 76 GLY N N 73 105.500 105.500 106.669 -1.169 17768 4774 1 10 . 1 1 76 76 GLY CA C 73 44.800 44.800 44.370 0.430 17768 4775 1 10 . 1 1 76 76 GLY H H 73 8.710 8.710 8.498 0.212 17768 4776 1 10 . 1 1 77 77 THR N N 74 114.200 114.200 113.263 0.937 17768 4777 1 10 . 1 1 77 77 THR HA H 74 4.460 4.460 3.966 0.494 17768 4778 1 10 . 1 1 77 77 THR CA C 74 62.700 62.700 65.047 -2.347 17768 4779 1 10 . 1 1 77 77 THR CB C 74 70.000 70.000 68.335 1.665 17768 4780 1 10 . 1 1 77 77 THR H H 74 9.010 9.010 8.506 0.504 17768 4781 1 10 . 1 1 78 78 THR N N 75 110.800 110.800 114.313 -3.513 17768 4782 1 10 . 1 1 78 78 THR CA C 75 59.100 59.100 60.053 -0.953 17768 4783 1 10 . 1 1 78 78 THR H H 75 7.960 7.960 7.782 0.178 17768 4784 1 10 . 1 1 79 79 ARG CA C 76 60.300 60.300 59.620 0.680 17768 4785 1 10 . 1 1 79 79 ARG CB C 76 29.600 29.600 30.218 -0.618 17768 4786 1 10 . 1 1 80 80 ALA N N 77 120.500 120.500 119.354 1.146 17768 4787 1 10 . 1 1 80 80 ALA HA H 77 4.020 4.020 4.177 -0.157 17768 4788 1 10 . 1 1 80 80 ALA CA C 77 55.400 55.400 54.691 0.709 17768 4789 1 10 . 1 1 80 80 ALA CB C 77 18.700 18.700 18.160 0.540 17768 4790 1 10 . 1 1 80 80 ALA H H 77 8.290 8.290 8.207 0.083 17768 4791 1 10 . 1 1 81 81 GLU N N 78 118.800 118.800 119.492 -0.692 17768 4792 1 10 . 1 1 81 81 GLU HA H 78 4.040 4.040 4.052 -0.012 17768 4793 1 10 . 1 1 81 81 GLU CA C 78 59.700 59.700 59.009 0.691 17768 4794 1 10 . 1 1 81 81 GLU CB C 78 30.500 30.500 29.140 1.360 17768 4795 1 10 . 1 1 81 81 GLU H H 78 7.930 7.930 7.924 0.006 17768 4796 1 10 . 1 1 82 82 ALA N N 79 119.700 119.700 121.175 -1.475 17768 4797 1 10 . 1 1 82 82 ALA HA H 79 3.880 3.880 4.165 -0.285 17768 4798 1 10 . 1 1 82 82 ALA CA C 79 55.500 55.500 55.117 0.383 17768 4799 1 10 . 1 1 82 82 ALA CB C 79 18.400 18.400 17.909 0.491 17768 4800 1 10 . 1 1 82 82 ALA H H 79 7.470 7.470 7.937 -0.467 17768 4801 1 10 . 1 1 83 83 GLN N N 80 120.700 120.700 117.803 2.897 17768 4802 1 10 . 1 1 83 83 GLN HA H 80 3.830 3.830 4.078 -0.248 17768 4803 1 10 . 1 1 83 83 GLN CA C 80 59.200 59.200 58.727 0.473 17768 4804 1 10 . 1 1 83 83 GLN CB C 80 28.700 28.700 28.084 0.616 17768 4805 1 10 . 1 1 83 83 GLN H H 80 8.690 8.690 8.057 0.633 17768 4806 1 10 . 1 1 84 84 ASP N N 81 123.100 123.100 120.847 2.253 17768 4807 1 10 . 1 1 84 84 ASP HA H 81 4.370 4.370 4.406 -0.036 17768 4808 1 10 . 1 1 84 84 ASP CA C 81 58.500 58.500 57.458 1.042 17768 4809 1 10 . 1 1 84 84 ASP CB C 81 40.300 40.300 40.483 -0.183 17768 4810 1 10 . 1 1 84 84 ASP H H 81 8.480 8.480 8.425 0.055 17768 4811 1 10 . 1 1 85 85 ILE N N 82 119.300 119.300 116.855 2.445 17768 4812 1 10 . 1 1 85 85 ILE HA H 82 3.540 3.540 3.751 -0.211 17768 4813 1 10 . 1 1 85 85 ILE CA C 82 66.700 66.700 65.025 1.675 17768 4814 1 10 . 1 1 85 85 ILE CB C 82 38.500 38.500 37.467 1.033 17768 4815 1 10 . 1 1 85 85 ILE H H 82 8.340 8.340 8.053 0.287 17768 4816 1 10 . 1 1 86 86 SER N N 83 114.800 114.800 116.094 -1.294 17768 4817 1 10 . 1 1 86 86 SER HA H 83 4.560 4.560 4.083 0.477 17768 4818 1 10 . 1 1 86 86 SER CA C 83 63.500 63.500 61.980 1.520 17768 4819 1 10 . 1 1 86 86 SER H H 83 7.880 7.880 7.993 -0.113 17768 4820 1 10 . 1 1 87 87 SER N N 84 117.400 117.400 117.461 -0.061 17768 4821 1 10 . 1 1 87 87 SER HA H 84 4.400 4.400 4.242 0.158 17768 4822 1 10 . 1 1 87 87 SER CA C 84 58.100 58.100 61.703 -3.603 17768 4823 1 10 . 1 1 87 87 SER H H 84 8.320 8.320 8.539 -0.219 17768 4824 1 10 . 1 1 88 88 ARG N N 85 121.100 121.100 122.188 -1.088 17768 4825 1 10 . 1 1 88 88 ARG HA H 85 4.090 4.090 4.331 -0.241 17768 4826 1 10 . 1 1 88 88 ARG CA C 85 58.700 58.700 57.967 0.733 17768 4827 1 10 . 1 1 88 88 ARG H H 85 7.780 7.780 7.947 -0.167 17768 4828 1 10 . 1 1 89 89 VAL N N 86 121.200 121.200 120.712 0.488 17768 4829 1 10 . 1 1 89 89 VAL HA H 86 3.360 3.360 3.592 -0.232 17768 4830 1 10 . 1 1 89 89 VAL CA C 86 67.500 67.500 67.167 0.333 17768 4831 1 10 . 1 1 89 89 VAL CB C 86 31.000 31.000 31.671 -0.671 17768 4832 1 10 . 1 1 89 89 VAL H H 86 8.190 8.190 8.051 0.139 17768 4833 1 10 . 1 1 90 90 LEU N N 87 117.500 117.500 117.922 -0.422 17768 4834 1 10 . 1 1 90 90 LEU HA H 87 3.690 3.690 4.035 -0.345 17768 4835 1 10 . 1 1 90 90 LEU CA C 87 58.300 58.300 58.434 -0.134 17768 4836 1 10 . 1 1 90 90 LEU CB C 87 41.300 41.300 40.412 0.888 17768 4837 1 10 . 1 1 90 90 LEU H H 87 7.330 7.330 8.113 -0.783 17768 4838 1 10 . 1 1 91 91 GLU N N 88 118.500 118.500 120.109 -1.609 17768 4839 1 10 . 1 1 91 91 GLU HA H 88 3.620 3.620 3.869 -0.249 17768 4840 1 10 . 1 1 91 91 GLU CA C 88 59.100 59.100 59.190 -0.090 17768 4841 1 10 . 1 1 91 91 GLU CB C 88 30.600 30.600 29.683 0.917 17768 4842 1 10 . 1 1 91 91 GLU H H 88 7.810 7.810 7.923 -0.113 17768 4843 1 10 . 1 1 92 92 ALA N N 89 121.800 121.800 121.510 0.290 17768 4844 1 10 . 1 1 92 92 ALA HA H 89 3.060 3.060 3.646 -0.586 17768 4845 1 10 . 1 1 92 92 ALA CA C 89 54.400 54.400 54.749 -0.349 17768 4846 1 10 . 1 1 92 92 ALA CB C 89 20.200 20.200 18.756 1.444 17768 4847 1 10 . 1 1 92 92 ALA H H 89 7.820 7.820 7.650 0.170 17768 4848 1 10 . 1 1 93 93 LEU N N 90 113.600 113.600 116.777 -3.177 17768 4849 1 10 . 1 1 93 93 LEU HA H 90 4.020 4.020 4.033 -0.013 17768 4850 1 10 . 1 1 93 93 LEU CA C 90 57.200 57.200 57.560 -0.360 17768 4851 1 10 . 1 1 93 93 LEU CB C 90 43.700 43.700 42.148 1.552 17768 4852 1 10 . 1 1 93 93 LEU H H 90 7.570 7.570 8.381 -0.811 17768 4853 1 10 . 1 1 94 94 THR N N 91 102.400 102.400 107.937 -5.537 17768 4854 1 10 . 1 1 94 94 THR HA H 91 4.510 4.510 4.449 0.061 17768 4855 1 10 . 1 1 94 94 THR CA C 91 61.500 61.500 61.849 -0.349 17768 4856 1 10 . 1 1 94 94 THR CB C 91 71.300 71.300 69.265 2.035 17768 4857 1 10 . 1 1 94 94 THR H H 91 7.280 7.280 7.526 -0.246 17768 4858 1 10 . 1 1 95 95 TYR N N 92 123.600 123.600 123.997 -0.397 17768 4859 1 10 . 1 1 95 95 TYR HA H 92 4.330 4.330 4.337 -0.007 17768 4860 1 10 . 1 1 95 95 TYR CA C 92 59.700 59.700 59.447 0.253 17768 4861 1 10 . 1 1 95 95 TYR CB C 92 37.600 37.600 38.883 -1.282 17768 4862 1 10 . 1 1 95 95 TYR H H 92 7.900 7.900 8.251 -0.351 17768 4863 1 10 . 1 1 96 96 LYS N N 93 117.500 117.500 120.427 -2.927 17768 4864 1 10 . 1 1 96 96 LYS HA H 93 4.550 4.550 4.505 0.045 17768 4865 1 10 . 1 1 96 96 LYS CA C 93 53.700 53.700 52.303 1.397 17768 4866 1 10 . 1 1 96 96 LYS CB C 93 33.500 33.500 33.834 -0.334 17768 4867 1 10 . 1 1 96 96 LYS H H 93 7.000 7.000 7.459 -0.459 17768 4868 1 10 . 1 1 97 97 PRO HA H 94 4.370 4.370 4.508 -0.138 17768 4869 1 10 . 1 1 97 97 PRO CA C 94 63.600 63.600 62.395 1.205 17768 4870 1 10 . 1 1 97 97 PRO CB C 94 32.700 32.700 32.928 -0.228 17768 4871 1 10 . 1 1 98 98 LEU N N 95 125.400 125.400 122.344 3.056 17768 4872 1 10 . 1 1 98 98 LEU HA H 95 4.620 4.620 4.583 0.037 17768 4873 1 10 . 1 1 98 98 LEU CA C 95 53.800 53.800 54.452 -0.652 17768 4874 1 10 . 1 1 98 98 LEU CB C 95 43.600 43.600 41.392 2.208 17768 4875 1 10 . 1 1 98 98 LEU H H 95 8.380 8.380 8.678 -0.298 17768 4876 1 10 . 1 1 99 99 MET N N 96 123.100 123.100 123.291 -0.191 17768 4877 1 10 . 1 1 99 99 MET HA H 96 5.480 5.480 5.384 0.096 17768 4878 1 10 . 1 1 99 99 MET CA C 96 55.200 55.200 54.817 0.383 17768 4879 1 10 . 1 1 99 99 MET CB C 96 37.200 37.200 36.867 0.333 17768 4880 1 10 . 1 1 99 99 MET H H 96 8.480 8.480 8.382 0.098 17768 4881 1 10 . 1 1 100 100 PHE N N 97 122.900 122.900 125.906 -3.006 17768 4882 1 10 . 1 1 100 100 PHE HA H 97 4.390 4.390 4.954 -0.564 17768 4883 1 10 . 1 1 100 100 PHE CA C 97 60.300 60.300 57.640 2.660 17768 4884 1 10 . 1 1 100 100 PHE CB C 97 43.100 43.100 41.200 1.900 17768 4885 1 10 . 1 1 100 100 PHE H H 97 8.640 8.640 8.949 -0.309 17768 4886 1 10 . 1 1 101 101 GLU N N 98 125.300 125.300 126.338 -1.038 17768 4887 1 10 . 1 1 101 101 GLU HA H 98 3.430 3.430 3.760 -0.330 17768 4888 1 10 . 1 1 101 101 GLU CA C 98 58.200 58.200 56.620 1.580 17768 4889 1 10 . 1 1 101 101 GLU CB C 98 28.400 28.400 27.502 0.898 17768 4890 1 10 . 1 1 101 101 GLU H H 98 8.640 8.640 8.975 -0.335 17768 4891 1 10 . 1 1 102 102 GLY N N 99 107.100 107.100 104.119 2.981 17768 4892 1 10 . 1 1 102 102 GLY CA C 99 45.700 45.700 44.860 0.840 17768 4893 1 10 . 1 1 102 102 GLY H H 99 8.250 8.250 8.135 0.115 17768 4894 1 10 . 1 1 103 103 PHE N N 100 120.200 120.200 123.674 -3.474 17768 4895 1 10 . 1 1 103 103 PHE HA H 100 4.730 4.730 4.589 0.141 17768 4896 1 10 . 1 1 103 103 PHE CA C 100 57.900 57.900 55.480 2.420 17768 4897 1 10 . 1 1 103 103 PHE CB C 100 43.000 43.000 40.075 2.925 17768 4898 1 10 . 1 1 103 103 PHE H H 100 8.310 8.310 7.379 0.931 17768 4899 1 10 . 1 1 104 104 THR N N 101 116.100 116.100 121.050 -4.950 17768 4900 1 10 . 1 1 104 104 THR HA H 101 4.970 4.970 4.846 0.124 17768 4901 1 10 . 1 1 104 104 THR CA C 101 61.900 61.900 60.565 1.335 17768 4902 1 10 . 1 1 104 104 THR CB C 101 71.400 71.400 69.449 1.951 17768 4903 1 10 . 1 1 104 104 THR H H 101 8.250 8.250 7.976 0.274 17768 4904 1 10 . 1 1 105 105 PHE N N 102 123.200 123.200 122.344 0.856 17768 4905 1 10 . 1 1 105 105 PHE HA H 102 5.610 5.610 4.729 0.881 17768 4906 1 10 . 1 1 105 105 PHE CA C 102 55.600 55.600 55.267 0.333 17768 4907 1 10 . 1 1 105 105 PHE CB C 102 42.600 42.600 41.027 1.573 17768 4908 1 10 . 1 1 105 105 PHE H H 102 8.840 8.840 8.167 0.673 17768 4909 1 10 . 1 1 106 106 VAL N N 103 120.000 120.000 122.199 -2.199 17768 4910 1 10 . 1 1 106 106 VAL HA H 103 4.500 4.500 4.357 0.143 17768 4911 1 10 . 1 1 106 106 VAL CA C 103 61.200 61.200 61.383 -0.183 17768 4912 1 10 . 1 1 106 106 VAL CB C 103 35.200 35.200 33.458 1.742 17768 4913 1 10 . 1 1 106 106 VAL H H 103 8.460 8.460 8.321 0.139 17768 4914 1 10 . 1 1 107 107 ALA N N 104 130.400 130.400 131.586 -1.186 17768 4915 1 10 . 1 1 107 107 ALA HA H 104 3.840 3.840 4.427 -0.587 17768 4916 1 10 . 1 1 107 107 ALA CA C 104 52.400 52.400 51.647 0.753 17768 4917 1 10 . 1 1 107 107 ALA CB C 104 17.800 17.800 19.901 -2.101 17768 4918 1 10 . 1 1 107 107 ALA H H 104 9.210 9.210 8.732 0.478 17768 4919 1 10 . 1 1 108 108 LYS N N 105 127.100 127.100 123.335 3.765 17768 4920 1 10 . 1 1 108 108 LYS HA H 105 4.230 4.230 4.609 -0.379 17768 4921 1 10 . 1 1 108 108 LYS CA C 105 56.200 56.200 54.518 1.682 17768 4922 1 10 . 1 1 108 108 LYS H H 105 8.670 8.670 8.829 -0.159 17768 4923 1 10 . 1 1 115 115 VAL HA H 112 4.500 4.500 4.386 0.114 17768 4924 1 10 . 1 1 115 115 VAL CA C 112 62.200 62.200 60.949 1.251 17768 4925 1 10 . 1 1 115 115 VAL CB C 112 33.500 33.500 33.455 0.045 17768 4926 1 10 . 1 1 116 116 ILE N N 113 125.200 125.200 124.429 0.771 17768 4927 1 10 . 1 1 116 116 ILE HA H 113 4.520 4.520 4.421 0.099 17768 4928 1 10 . 1 1 116 116 ILE CA C 113 59.900 59.900 59.832 0.068 17768 4929 1 10 . 1 1 116 116 ILE CB C 113 41.700 41.700 39.450 2.250 17768 4930 1 10 . 1 1 116 116 ILE H H 113 8.760 8.760 8.128 0.632 17768 4931 1 10 . 1 1 117 117 THR N N 114 119.000 119.000 120.930 -1.930 17768 4932 1 10 . 1 1 117 117 THR HA H 114 4.560 4.560 4.363 0.197 17768 4933 1 10 . 1 1 117 117 THR CA C 114 62.300 62.300 62.815 -0.515 17768 4934 1 10 . 1 1 117 117 THR CB C 114 69.400 69.400 69.291 0.109 17768 4935 1 10 . 1 1 117 117 THR H H 114 8.380 8.380 8.270 0.111 17768 4936 1 10 . 1 1 118 118 ASP N N 115 126.200 126.200 126.399 -0.199 17768 4937 1 10 . 1 1 118 118 ASP HA H 115 4.650 4.650 4.849 -0.199 17768 4938 1 10 . 1 1 118 118 ASP CA C 115 54.500 54.500 53.381 1.119 17768 4939 1 10 . 1 1 118 118 ASP CB C 115 43.300 43.300 43.863 -0.563 17768 4940 1 10 . 1 1 118 118 ASP H H 115 8.920 8.920 8.414 0.506 17768 4941 1 10 . 1 1 119 119 THR HA H 116 3.990 3.990 4.184 -0.194 17768 4942 1 10 . 1 1 119 119 THR CA C 116 64.800 64.800 64.521 0.279 17768 4943 1 10 . 1 1 119 119 THR CB C 116 69.200 69.200 68.891 0.309 17768 4944 1 10 . 1 1 120 120 ASP N N 117 120.500 120.500 120.382 0.118 17768 4945 1 10 . 1 1 120 120 ASP CA C 117 54.800 54.800 54.176 0.624 17768 4946 1 10 . 1 1 120 120 ASP CB C 117 39.700 39.700 41.093 -1.393 17768 4947 1 10 . 1 1 120 120 ASP H H 117 8.360 8.360 8.115 0.245 17768 4948 1 10 . 1 1 121 121 GLY N N 118 108.600 108.600 109.578 -0.978 17768 4949 1 10 . 1 1 121 121 GLY CA C 118 45.800 45.800 45.066 0.734 17768 4950 1 10 . 1 1 121 121 GLY H H 118 8.310 8.310 7.687 0.623 17768 4951 1 10 . 1 1 122 122 VAL N N 119 118.600 118.600 117.159 1.441 17768 4952 1 10 . 1 1 122 122 VAL HA H 119 4.200 4.200 4.233 -0.033 17768 4953 1 10 . 1 1 122 122 VAL CA C 119 63.200 63.200 60.228 2.972 17768 4954 1 10 . 1 1 122 122 VAL CB C 119 36.000 36.000 33.385 2.615 17768 4955 1 10 . 1 1 122 122 VAL H H 119 8.500 8.500 7.622 0.878 17768 4956 1 10 . 1 1 123 123 THR N N 120 123.300 123.300 117.976 5.324 17768 4957 1 10 . 1 1 123 123 THR HA H 120 4.030 4.030 4.439 -0.409 17768 4958 1 10 . 1 1 123 123 THR CA C 120 64.800 64.800 61.712 3.088 17768 4959 1 10 . 1 1 123 123 THR CB C 120 68.400 68.400 69.428 -1.028 17768 4960 1 10 . 1 1 123 123 THR H H 120 9.700 9.700 8.252 1.448 17768 4961 1 10 . 1 1 124 124 LYS N N 121 125.500 125.500 124.678 0.822 17768 4962 1 10 . 1 1 124 124 LYS HA H 121 4.550 4.550 4.385 0.165 17768 4963 1 10 . 1 1 124 124 LYS CA C 121 54.300 54.300 55.078 -0.778 17768 4964 1 10 . 1 1 124 124 LYS H H 121 8.650 8.650 8.464 0.186 17768 4965 1 10 . 1 1 125 125 HIS N N 122 121.400 121.400 121.946 -0.546 17768 4966 1 10 . 1 1 125 125 HIS HA H 122 5.080 5.080 4.843 0.237 17768 4967 1 10 . 1 1 125 125 HIS CA C 122 51.600 51.600 54.213 -2.613 17768 4968 1 10 . 1 1 125 125 HIS CB C 122 31.600 31.600 31.137 0.463 17768 4969 1 10 . 1 1 125 125 HIS H H 122 8.580 8.580 8.133 0.447 17768 4970 1 10 . 1 1 126 126 GLY N N 123 114.000 114.000 109.396 4.604 17768 4971 1 10 . 1 1 126 126 GLY CA C 123 44.200 44.200 44.287 -0.087 17768 4972 1 10 . 1 1 126 126 GLY H H 123 10.010 10.010 8.371 1.639 17768 4973 1 10 . 1 1 127 127 ILE N N 124 124.000 124.000 122.790 1.210 17768 4974 1 10 . 1 1 127 127 ILE HA H 124 4.480 4.480 4.380 0.100 17768 4975 1 10 . 1 1 127 127 ILE CA C 124 60.700 60.700 58.841 1.859 17768 4976 1 10 . 1 1 127 127 ILE CB C 124 41.100 41.100 38.597 2.503 17768 4977 1 10 . 1 1 127 127 ILE H H 124 8.740 8.740 8.388 0.352 17768 4978 1 10 . 1 1 128 128 ILE N N 125 126.200 126.200 130.358 -4.158 17768 4979 1 10 . 1 1 128 128 ILE HA H 125 4.780 4.780 4.361 0.419 17768 4980 1 10 . 1 1 128 128 ILE CA C 125 60.100 60.100 60.169 -0.069 17768 4981 1 10 . 1 1 128 128 ILE CB C 125 41.800 41.800 40.134 1.666 17768 4982 1 10 . 1 1 128 128 ILE H H 125 8.640 8.640 8.840 -0.200 17768 4983 1 10 . 1 1 129 129 LYS N N 126 126.300 126.300 128.950 -2.650 17768 4984 1 10 . 1 1 129 129 LYS HA H 126 5.410 5.410 4.463 0.947 17768 4985 1 10 . 1 1 129 129 LYS CA C 126 55.600 55.600 55.618 -0.018 17768 4986 1 10 . 1 1 129 129 LYS CB C 126 36.100 36.100 33.505 2.595 17768 4987 1 10 . 1 1 129 129 LYS H H 126 8.990 8.990 8.541 0.449 17768 4988 1 10 . 1 1 130 130 VAL N N 127 126.300 126.300 122.249 4.051 17768 4989 1 10 . 1 1 130 130 VAL HA H 127 4.560 4.560 4.239 0.321 17768 4990 1 10 . 1 1 130 130 VAL CA C 127 61.100 61.100 59.218 1.882 17768 4991 1 10 . 1 1 130 130 VAL CB C 127 36.000 36.000 32.408 3.592 17768 4992 1 10 . 1 1 130 130 VAL H H 127 8.880 8.880 8.692 0.188 17768 4993 1 10 . 1 1 131 131 ARG N N 128 126.600 126.600 123.759 2.841 17768 4994 1 10 . 1 1 131 131 ARG HA H 128 4.960 4.960 5.255 -0.295 17768 4995 1 10 . 1 1 131 131 ARG CA C 128 55.600 55.600 53.636 1.964 17768 4996 1 10 . 1 1 131 131 ARG CB C 128 32.600 32.600 32.954 -0.354 17768 4997 1 10 . 1 1 131 131 ARG H H 128 8.720 8.720 7.996 0.724 17768 4998 1 10 . 1 1 132 132 PHE N N 129 125.700 125.700 122.567 3.133 17768 4999 1 10 . 1 1 132 132 PHE HA H 129 5.610 5.610 5.519 0.091 17768 5000 1 10 . 1 1 132 132 PHE CA C 129 56.600 56.600 55.471 1.129 17768 5001 1 10 . 1 1 132 132 PHE CB C 129 42.400 42.400 41.803 0.597 17768 5002 1 10 . 1 1 132 132 PHE H H 129 9.720 9.720 9.385 0.335 17768 5003 1 10 . 1 1 133 133 THR N N 130 114.700 114.700 116.381 -1.681 17768 5004 1 10 . 1 1 133 133 THR HA H 130 5.070 5.070 4.918 0.152 17768 5005 1 10 . 1 1 133 133 THR CA C 130 61.800 61.800 62.049 -0.249 17768 5006 1 10 . 1 1 133 133 THR CB C 130 71.100 71.100 72.326 -1.226 17768 5007 1 10 . 1 1 133 133 THR H H 130 9.100 9.100 9.305 -0.205 17768 5008 1 10 . 1 1 134 134 ILE N N 131 123.000 123.000 126.192 -3.192 17768 5009 1 10 . 1 1 134 134 ILE CA C 131 61.400 61.400 60.811 0.589 17768 5010 1 10 . 1 1 134 134 ILE H H 131 8.400 8.400 8.743 -0.343 17768 5011 1 11 . 1 1 6 6 TRP HA H 3 4.240 4.240 4.947 -0.707 17768 5012 1 11 . 1 1 6 6 TRP CB C 3 29.900 29.900 31.416 -1.516 17768 5013 1 11 . 1 1 8 8 LEU CA C 5 57.800 57.800 55.921 1.879 17768 5014 1 11 . 1 1 8 8 LEU CB C 5 39.700 39.700 40.003 -0.303 17768 5015 1 11 . 1 1 9 9 ALA N N 6 122.500 122.500 122.357 0.143 17768 5016 1 11 . 1 1 9 9 ALA HA H 6 2.980 2.980 4.434 -1.454 17768 5017 1 11 . 1 1 9 9 ALA CA C 6 54.700 54.700 55.573 -0.873 17768 5018 1 11 . 1 1 9 9 ALA CB C 6 18.800 18.800 18.433 0.367 17768 5019 1 11 . 1 1 9 9 ALA H H 6 8.150 8.150 8.088 0.062 17768 5020 1 11 . 1 1 10 10 SER N N 7 112.300 112.300 114.099 -1.799 17768 5021 1 11 . 1 1 10 10 SER HA H 7 3.660 3.660 4.159 -0.499 17768 5022 1 11 . 1 1 10 10 SER CA C 7 62.300 62.300 61.402 0.898 17768 5023 1 11 . 1 1 10 10 SER H H 7 7.910 7.910 7.845 0.065 17768 5024 1 11 . 1 1 11 11 ARG N N 8 122.300 122.300 120.491 1.809 17768 5025 1 11 . 1 1 11 11 ARG HA H 8 3.950 3.950 4.037 -0.087 17768 5026 1 11 . 1 1 11 11 ARG CA C 8 58.600 58.600 58.246 0.354 17768 5027 1 11 . 1 1 11 11 ARG CB C 8 29.800 29.800 30.393 -0.594 17768 5028 1 11 . 1 1 11 11 ARG H H 8 7.390 7.390 7.810 -0.420 17768 5029 1 11 . 1 1 12 12 ALA N N 9 121.500 121.500 123.430 -1.930 17768 5030 1 11 . 1 1 12 12 ALA HA H 9 3.870 3.870 3.739 0.131 17768 5031 1 11 . 1 1 12 12 ALA CA C 9 55.000 55.000 54.553 0.447 17768 5032 1 11 . 1 1 12 12 ALA CB C 9 19.200 19.200 17.206 1.994 17768 5033 1 11 . 1 1 12 12 ALA H H 9 7.720 7.720 8.371 -0.651 17768 5034 1 11 . 1 1 13 13 LEU N N 10 119.000 119.000 119.143 -0.143 17768 5035 1 11 . 1 1 13 13 LEU HA H 10 2.910 2.910 4.080 -1.170 17768 5036 1 11 . 1 1 13 13 LEU CA C 10 57.600 57.600 57.629 -0.029 17768 5037 1 11 . 1 1 13 13 LEU CB C 10 40.000 40.000 39.749 0.251 17768 5038 1 11 . 1 1 13 13 LEU H H 10 7.940 7.940 7.565 0.375 17768 5039 1 11 . 1 1 14 14 GLN N N 11 119.300 119.300 120.022 -0.722 17768 5040 1 11 . 1 1 14 14 GLN HA H 11 3.350 3.350 3.893 -0.543 17768 5041 1 11 . 1 1 14 14 GLN CA C 11 60.700 60.700 58.895 1.805 17768 5042 1 11 . 1 1 14 14 GLN CB C 11 28.000 28.000 28.063 -0.063 17768 5043 1 11 . 1 1 14 14 GLN H H 11 7.390 7.390 8.222 -0.832 17768 5044 1 11 . 1 1 15 15 LYS N N 12 116.200 116.200 120.302 -4.102 17768 5045 1 11 . 1 1 15 15 LYS HA H 12 3.620 3.620 4.089 -0.469 17768 5046 1 11 . 1 1 15 15 LYS CA C 12 58.300 58.300 59.188 -0.888 17768 5047 1 11 . 1 1 15 15 LYS CB C 12 31.800 31.800 31.981 -0.181 17768 5048 1 11 . 1 1 15 15 LYS H H 12 7.470 7.470 7.406 0.064 17768 5049 1 11 . 1 1 16 16 ALA N N 13 121.700 121.700 122.407 -0.707 17768 5050 1 11 . 1 1 16 16 ALA HA H 13 4.170 4.170 4.294 -0.124 17768 5051 1 11 . 1 1 16 16 ALA CA C 13 55.400 55.400 55.063 0.337 17768 5052 1 11 . 1 1 16 16 ALA CB C 13 19.600 19.600 18.428 1.172 17768 5053 1 11 . 1 1 16 16 ALA H H 13 8.560 8.560 7.994 0.566 17768 5054 1 11 . 1 1 17 17 THR N N 14 108.700 108.700 116.242 -7.542 17768 5055 1 11 . 1 1 17 17 THR HA H 14 3.650 3.650 4.175 -0.525 17768 5056 1 11 . 1 1 17 17 THR CA C 14 66.500 66.500 66.755 -0.255 17768 5057 1 11 . 1 1 17 17 THR CB C 14 69.300 69.300 68.826 0.475 17768 5058 1 11 . 1 1 17 17 THR H H 14 8.210 8.210 8.041 0.169 17768 5059 1 11 . 1 1 18 18 VAL N N 15 122.600 122.600 121.765 0.835 17768 5060 1 11 . 1 1 18 18 VAL HA H 15 3.400 3.400 3.869 -0.469 17768 5061 1 11 . 1 1 18 18 VAL CA C 15 68.400 68.400 66.514 1.886 17768 5062 1 11 . 1 1 18 18 VAL CB C 15 31.500 31.500 31.968 -0.468 17768 5063 1 11 . 1 1 18 18 VAL H H 15 7.570 7.570 8.486 -0.916 17768 5064 1 11 . 1 1 19 19 GLU N N 16 117.400 117.400 120.215 -2.815 17768 5065 1 11 . 1 1 19 19 GLU HA H 16 4.170 4.170 3.993 0.177 17768 5066 1 11 . 1 1 19 19 GLU CA C 16 59.700 59.700 59.824 -0.124 17768 5067 1 11 . 1 1 19 19 GLU CB C 16 29.200 29.200 29.577 -0.377 17768 5068 1 11 . 1 1 19 19 GLU H H 16 7.560 7.560 8.173 -0.613 17768 5069 1 11 . 1 1 20 20 ASN N N 17 120.900 120.900 119.300 1.600 17768 5070 1 11 . 1 1 20 20 ASN HA H 17 4.230 4.230 4.634 -0.404 17768 5071 1 11 . 1 1 20 20 ASN CA C 17 57.200 57.200 55.938 1.262 17768 5072 1 11 . 1 1 20 20 ASN CB C 17 37.900 37.900 38.023 -0.123 17768 5073 1 11 . 1 1 20 20 ASN H H 17 8.150 8.150 8.182 -0.032 17768 5074 1 11 . 1 1 21 21 LEU N N 18 119.500 119.500 119.811 -0.311 17768 5075 1 11 . 1 1 21 21 LEU HA H 18 3.920 3.920 4.131 -0.211 17768 5076 1 11 . 1 1 21 21 LEU CA C 18 60.100 60.100 58.046 2.054 17768 5077 1 11 . 1 1 21 21 LEU CB C 18 42.600 42.600 41.869 0.731 17768 5078 1 11 . 1 1 21 21 LEU H H 18 8.500 8.500 8.220 0.280 17768 5079 1 11 . 1 1 22 22 GLU N N 19 112.100 112.100 114.327 -2.227 17768 5080 1 11 . 1 1 22 22 GLU HA H 19 4.600 4.600 4.232 0.368 17768 5081 1 11 . 1 1 22 22 GLU CA C 19 58.700 58.700 57.761 0.939 17768 5082 1 11 . 1 1 22 22 GLU CB C 19 30.200 30.200 29.968 0.232 17768 5083 1 11 . 1 1 22 22 GLU H H 19 8.450 8.450 8.043 0.407 17768 5084 1 11 . 1 1 23 23 SER N N 20 110.300 110.300 114.968 -4.668 17768 5085 1 11 . 1 1 23 23 SER HA H 20 4.490 4.490 4.538 -0.048 17768 5086 1 11 . 1 1 23 23 SER CA C 20 58.600 58.600 60.219 -1.619 17768 5087 1 11 . 1 1 23 23 SER H H 20 7.570 7.570 7.824 -0.254 17768 5088 1 11 . 1 1 24 24 TYR N N 21 125.300 125.300 125.090 0.210 17768 5089 1 11 . 1 1 24 24 TYR HA H 21 4.580 4.580 4.093 0.487 17768 5090 1 11 . 1 1 24 24 TYR CA C 21 57.700 57.700 55.770 1.930 17768 5091 1 11 . 1 1 24 24 TYR CB C 21 37.400 37.400 37.930 -0.530 17768 5092 1 11 . 1 1 24 24 TYR H H 21 7.560 7.560 8.124 -0.564 17768 5093 1 11 . 1 1 25 25 GLN N N 22 130.000 130.000 128.491 1.509 17768 5094 1 11 . 1 1 25 25 GLN HA H 22 3.850 3.850 3.852 -0.002 17768 5095 1 11 . 1 1 25 25 GLN CA C 22 60.800 60.800 59.771 1.029 17768 5096 1 11 . 1 1 25 25 GLN CB C 22 26.300 26.300 25.916 0.384 17768 5097 1 11 . 1 1 25 25 GLN H H 22 8.710 8.710 8.446 0.264 17768 5098 1 11 . 1 1 26 26 PRO HA H 23 4.010 4.010 4.137 -0.127 17768 5099 1 11 . 1 1 27 27 LEU N N 24 112.400 112.400 119.608 -7.208 17768 5100 1 11 . 1 1 27 27 LEU HA H 24 4.210 4.210 4.031 0.179 17768 5101 1 11 . 1 1 27 27 LEU CA C 24 57.300 57.300 57.603 -0.303 17768 5102 1 11 . 1 1 27 27 LEU CB C 24 43.100 43.100 42.170 0.929 17768 5103 1 11 . 1 1 27 27 LEU H H 24 6.720 6.720 7.547 -0.827 17768 5104 1 11 . 1 1 28 28 MET N N 25 116.900 116.900 115.837 1.063 17768 5105 1 11 . 1 1 28 28 MET HA H 25 4.510 4.510 4.292 0.218 17768 5106 1 11 . 1 1 28 28 MET CA C 25 55.900 55.900 56.941 -1.041 17768 5107 1 11 . 1 1 28 28 MET CB C 25 29.100 29.100 31.821 -2.721 17768 5108 1 11 . 1 1 28 28 MET H H 25 7.620 7.620 7.547 0.073 17768 5109 1 11 . 1 1 29 29 GLU N N 26 116.100 116.100 116.921 -0.821 17768 5110 1 11 . 1 1 29 29 GLU HA H 26 4.140 4.140 4.193 -0.053 17768 5111 1 11 . 1 1 29 29 GLU CA C 26 58.400 58.400 57.946 0.454 17768 5112 1 11 . 1 1 29 29 GLU CB C 26 30.300 30.300 29.535 0.764 17768 5113 1 11 . 1 1 29 29 GLU H H 26 8.060 8.060 7.653 0.407 17768 5114 1 11 . 1 1 30 30 MET N N 27 115.100 115.100 118.162 -3.062 17768 5115 1 11 . 1 1 30 30 MET HA H 27 4.450 4.450 4.528 -0.078 17768 5116 1 11 . 1 1 30 30 MET CA C 27 57.000 57.000 56.158 0.842 17768 5117 1 11 . 1 1 30 30 MET CB C 27 36.500 36.500 34.082 2.418 17768 5118 1 11 . 1 1 30 30 MET H H 27 7.920 7.920 7.467 0.453 17768 5119 1 11 . 1 1 31 31 VAL N N 28 107.100 107.100 112.903 -5.803 17768 5120 1 11 . 1 1 31 31 VAL HA H 28 4.710 4.710 4.523 0.187 17768 5121 1 11 . 1 1 31 31 VAL CA C 28 58.600 58.600 59.421 -0.821 17768 5122 1 11 . 1 1 31 31 VAL CB C 28 36.500 36.500 33.848 2.652 17768 5123 1 11 . 1 1 31 31 VAL H H 28 7.180 7.180 7.936 -0.756 17768 5124 1 11 . 1 1 32 32 ASN N N 29 115.300 115.300 121.101 -5.801 17768 5125 1 11 . 1 1 32 32 ASN HA H 29 4.700 4.700 4.764 -0.064 17768 5126 1 11 . 1 1 32 32 ASN CA C 29 55.800 55.800 54.204 1.596 17768 5127 1 11 . 1 1 32 32 ASN CB C 29 40.400 40.400 40.007 0.393 17768 5128 1 11 . 1 1 32 32 ASN H H 29 8.670 8.670 8.948 -0.278 17768 5129 1 11 . 1 1 33 33 GLN N N 30 108.900 108.900 121.407 -12.507 17768 5130 1 11 . 1 1 33 33 GLN HA H 30 4.620 4.620 4.504 0.116 17768 5131 1 11 . 1 1 33 33 GLN CA C 30 55.600 55.600 54.661 0.939 17768 5132 1 11 . 1 1 33 33 GLN CB C 30 30.400 30.400 28.432 1.968 17768 5133 1 11 . 1 1 33 33 GLN H H 30 7.190 7.190 8.419 -1.229 17768 5134 1 11 . 1 1 34 34 VAL N N 31 122.000 122.000 121.266 0.734 17768 5135 1 11 . 1 1 34 34 VAL HA H 31 4.910 4.910 4.519 0.391 17768 5136 1 11 . 1 1 34 34 VAL CA C 31 62.600 62.600 62.672 -0.072 17768 5137 1 11 . 1 1 34 34 VAL CB C 31 33.800 33.800 30.874 2.926 17768 5138 1 11 . 1 1 34 34 VAL H H 31 8.860 8.860 7.703 1.157 17768 5139 1 11 . 1 1 35 35 THR N N 32 119.200 119.200 121.995 -2.795 17768 5140 1 11 . 1 1 35 35 THR HA H 32 4.900 4.900 4.783 0.117 17768 5141 1 11 . 1 1 35 35 THR CA C 32 59.100 59.100 59.890 -0.790 17768 5142 1 11 . 1 1 35 35 THR CB C 32 70.100 70.100 70.043 0.057 17768 5143 1 11 . 1 1 35 35 THR H H 32 8.910 8.910 8.474 0.436 17768 5144 1 11 . 1 1 36 36 GLU H H 33 8.200 8.200 8.736 -0.536 17768 5145 1 11 . 1 1 38 38 PRO HA H 35 4.120 4.120 4.544 -0.424 17768 5146 1 11 . 1 1 39 39 GLY N N 36 111.100 111.100 110.405 0.695 17768 5147 1 11 . 1 1 39 39 GLY CA C 36 44.700 44.700 46.124 -1.424 17768 5148 1 11 . 1 1 39 39 GLY H H 36 8.570 8.570 8.742 -0.172 17768 5149 1 11 . 1 1 40 40 LYS HA H 37 3.820 3.820 4.249 -0.429 17768 5150 1 11 . 1 1 40 40 LYS CA C 37 58.800 58.800 58.363 0.437 17768 5151 1 11 . 1 1 40 40 LYS CB C 37 32.600 32.600 31.787 0.813 17768 5152 1 11 . 1 1 40 40 LYS H H 37 7.070 7.070 8.522 -1.452 17768 5153 1 11 . 1 1 41 41 ASP N N 38 116.100 116.100 117.177 -1.077 17768 5154 1 11 . 1 1 41 41 ASP HA H 38 4.570 4.570 4.653 -0.083 17768 5155 1 11 . 1 1 41 41 ASP CA C 38 53.500 53.500 52.691 0.808 17768 5156 1 11 . 1 1 41 41 ASP CB C 38 40.800 40.800 39.915 0.885 17768 5157 1 11 . 1 1 41 41 ASP H H 38 8.250 8.250 8.288 -0.038 17768 5158 1 11 . 1 1 42 42 ASP N N 39 123.300 123.300 122.505 0.795 17768 5159 1 11 . 1 1 42 42 ASP HA H 39 4.450 4.450 4.753 -0.303 17768 5160 1 11 . 1 1 42 42 ASP CA C 39 53.500 53.500 52.664 0.836 17768 5161 1 11 . 1 1 42 42 ASP CB C 39 39.300 39.300 41.062 -1.762 17768 5162 1 11 . 1 1 42 42 ASP H H 39 7.070 7.070 7.155 -0.085 17768 5163 1 11 . 1 1 43 43 PRO HA H 40 4.300 4.300 4.546 -0.246 17768 5164 1 11 . 1 1 43 43 PRO CA C 40 62.500 62.500 63.300 -0.800 17768 5165 1 11 . 1 1 43 43 PRO CB C 40 32.100 32.100 32.183 -0.083 17768 5166 1 11 . 1 1 44 44 TYR N N 41 122.700 122.700 123.460 -0.760 17768 5167 1 11 . 1 1 44 44 TYR HA H 41 4.600 4.600 4.896 -0.296 17768 5168 1 11 . 1 1 44 44 TYR CA C 41 55.100 55.100 56.534 -1.434 17768 5169 1 11 . 1 1 44 44 TYR CB C 41 37.500 37.500 38.788 -1.288 17768 5170 1 11 . 1 1 44 44 TYR H H 41 8.200 8.200 8.670 -0.470 17768 5171 1 11 . 1 1 45 45 PRO HA H 42 5.600 5.600 5.072 0.528 17768 5172 1 11 . 1 1 45 45 PRO CA C 42 62.500 62.500 62.177 0.323 17768 5173 1 11 . 1 1 45 45 PRO CB C 42 36.100 36.100 33.144 2.956 17768 5174 1 11 . 1 1 46 46 TYR N N 43 113.000 113.000 115.923 -2.923 17768 5175 1 11 . 1 1 46 46 TYR HA H 43 5.160 5.160 4.815 0.345 17768 5176 1 11 . 1 1 46 46 TYR CA C 43 57.700 57.700 57.548 0.152 17768 5177 1 11 . 1 1 46 46 TYR CB C 43 40.900 40.900 39.427 1.473 17768 5178 1 11 . 1 1 46 46 TYR H H 43 8.640 8.640 8.208 0.432 17768 5179 1 11 . 1 1 47 47 VAL N N 44 118.300 118.300 120.192 -1.892 17768 5180 1 11 . 1 1 47 47 VAL HA H 44 5.500 5.500 4.758 0.742 17768 5181 1 11 . 1 1 47 47 VAL CA C 44 60.800 60.800 59.127 1.673 17768 5182 1 11 . 1 1 47 47 VAL CB C 44 35.300 35.300 35.111 0.189 17768 5183 1 11 . 1 1 47 47 VAL H H 44 8.210 8.210 8.257 -0.047 17768 5184 1 11 . 1 1 48 48 VAL N N 45 127.100 127.100 122.036 5.064 17768 5185 1 11 . 1 1 48 48 VAL HA H 45 5.510 5.510 5.481 0.029 17768 5186 1 11 . 1 1 48 48 VAL CA C 45 59.700 59.700 58.545 1.155 17768 5187 1 11 . 1 1 48 48 VAL CB C 45 35.300 35.300 35.853 -0.553 17768 5188 1 11 . 1 1 48 48 VAL H H 45 9.960 9.960 8.411 1.549 17768 5189 1 11 . 1 1 49 49 ILE N N 46 126.500 126.500 122.020 4.480 17768 5190 1 11 . 1 1 49 49 ILE HA H 46 3.990 3.990 4.705 -0.715 17768 5191 1 11 . 1 1 49 49 ILE CA C 46 60.900 60.900 59.528 1.372 17768 5192 1 11 . 1 1 49 49 ILE CB C 46 38.200 38.200 36.873 1.327 17768 5193 1 11 . 1 1 49 49 ILE H H 46 8.160 8.160 7.958 0.202 17768 5194 1 11 . 1 1 50 50 GLY N N 47 116.200 116.200 113.257 2.943 17768 5195 1 11 . 1 1 50 50 GLY CA C 47 44.900 44.900 44.791 0.109 17768 5196 1 11 . 1 1 50 50 GLY H H 47 8.100 8.100 8.461 -0.361 17768 5197 1 11 . 1 1 51 51 ASP N N 48 118.000 118.000 118.742 -0.742 17768 5198 1 11 . 1 1 51 51 ASP HA H 48 4.490 4.490 5.118 -0.628 17768 5199 1 11 . 1 1 51 51 ASP CA C 48 54.900 54.900 52.703 2.197 17768 5200 1 11 . 1 1 51 51 ASP CB C 48 42.500 42.500 44.441 -1.941 17768 5201 1 11 . 1 1 51 51 ASP H H 48 8.150 8.150 8.384 -0.234 17768 5202 1 11 . 1 1 52 52 GLN N N 49 118.000 118.000 124.211 -6.211 17768 5203 1 11 . 1 1 52 52 GLN HA H 49 4.910 4.910 4.534 0.376 17768 5204 1 11 . 1 1 52 52 GLN CA C 49 55.000 55.000 57.205 -2.205 17768 5205 1 11 . 1 1 52 52 GLN CB C 49 31.100 31.100 29.451 1.649 17768 5206 1 11 . 1 1 52 52 GLN H H 49 8.400 8.400 8.607 -0.207 17768 5207 1 11 . 1 1 53 53 SER N N 50 115.900 115.900 120.306 -4.406 17768 5208 1 11 . 1 1 53 53 SER CA C 50 58.200 58.200 60.536 -2.337 17768 5209 1 11 . 1 1 53 53 SER CB C 50 64.700 64.700 62.613 2.087 17768 5210 1 11 . 1 1 53 53 SER H H 50 8.770 8.770 9.136 -0.366 17768 5211 1 11 . 1 1 56 56 PRO HA H 53 4.300 4.300 4.504 -0.204 17768 5212 1 11 . 1 1 57 57 PHE N N 54 126.200 126.200 122.113 4.087 17768 5213 1 11 . 1 1 57 57 PHE HA H 54 4.860 4.860 4.607 0.253 17768 5214 1 11 . 1 1 57 57 PHE CA C 54 53.100 53.100 57.632 -4.532 17768 5215 1 11 . 1 1 57 57 PHE CB C 54 40.400 40.400 41.346 -0.946 17768 5216 1 11 . 1 1 57 57 PHE H H 54 8.620 8.620 8.189 0.431 17768 5217 1 11 . 1 1 59 59 THR HA H 56 4.910 4.910 4.431 0.479 17768 5218 1 11 . 1 1 60 60 LYS N N 57 123.900 123.900 124.339 -0.439 17768 5219 1 11 . 1 1 60 60 LYS HA H 57 4.670 4.670 3.975 0.695 17768 5220 1 11 . 1 1 60 60 LYS CA C 57 56.900 56.900 56.356 0.544 17768 5221 1 11 . 1 1 60 60 LYS CB C 57 31.400 31.400 33.490 -2.090 17768 5222 1 11 . 1 1 60 60 LYS H H 57 8.760 8.760 8.426 0.334 17768 5223 1 11 . 1 1 61 61 SER N N 58 113.900 113.900 119.638 -5.738 17768 5224 1 11 . 1 1 61 61 SER HA H 58 4.690 4.690 4.416 0.274 17768 5225 1 11 . 1 1 61 61 SER CA C 58 55.000 55.000 58.468 -3.468 17768 5226 1 11 . 1 1 61 61 SER CB C 58 63.000 63.000 62.887 0.113 17768 5227 1 11 . 1 1 61 61 SER H H 58 8.400 8.400 8.677 -0.277 17768 5228 1 11 . 1 1 66 66 ASN N N 63 117.100 117.100 115.942 1.158 17768 5229 1 11 . 1 1 66 66 ASN HA H 63 5.660 5.660 5.563 0.097 17768 5230 1 11 . 1 1 66 66 ASN CA C 63 53.100 53.100 51.982 1.118 17768 5231 1 11 . 1 1 66 66 ASN CB C 63 41.400 41.400 41.942 -0.542 17768 5232 1 11 . 1 1 66 66 ASN H H 63 8.260 8.260 7.790 0.470 17768 5233 1 11 . 1 1 67 67 ILE N N 64 120.300 120.300 121.893 -1.593 17768 5234 1 11 . 1 1 67 67 ILE HA H 64 4.620 4.620 4.471 0.149 17768 5235 1 11 . 1 1 67 67 ILE CA C 64 61.300 61.300 60.406 0.895 17768 5236 1 11 . 1 1 67 67 ILE CB C 64 43.200 43.200 40.627 2.573 17768 5237 1 11 . 1 1 67 67 ILE H H 64 8.910 8.910 9.215 -0.305 17768 5238 1 11 . 1 1 68 68 THR N N 65 124.100 124.100 118.646 5.454 17768 5239 1 11 . 1 1 68 68 THR HA H 65 5.490 5.490 4.710 0.780 17768 5240 1 11 . 1 1 68 68 THR CA C 65 61.900 61.900 60.943 0.957 17768 5241 1 11 . 1 1 68 68 THR CB C 65 70.200 70.200 69.952 0.248 17768 5242 1 11 . 1 1 68 68 THR H H 65 8.940 8.940 8.361 0.579 17768 5243 1 11 . 1 1 69 69 MET N N 66 126.700 126.700 126.442 0.258 17768 5244 1 11 . 1 1 69 69 MET HA H 66 5.050 5.050 4.729 0.321 17768 5245 1 11 . 1 1 69 69 MET CA C 66 55.100 55.100 54.934 0.165 17768 5246 1 11 . 1 1 69 69 MET CB C 66 38.100 38.100 36.875 1.225 17768 5247 1 11 . 1 1 69 69 MET H H 66 9.200 9.200 9.032 0.168 17768 5248 1 11 . 1 1 70 70 ASP N N 67 123.500 123.500 123.567 -0.067 17768 5249 1 11 . 1 1 70 70 ASP HA H 67 5.410 5.410 5.477 -0.067 17768 5250 1 11 . 1 1 70 70 ASP CA C 67 53.000 53.000 52.827 0.173 17768 5251 1 11 . 1 1 70 70 ASP CB C 67 43.500 43.500 45.634 -2.134 17768 5252 1 11 . 1 1 70 70 ASP H H 67 7.720 7.720 8.488 -0.768 17768 5253 1 11 . 1 1 71 71 PHE N N 68 116.900 116.900 116.727 0.173 17768 5254 1 11 . 1 1 71 71 PHE HA H 68 4.830 4.830 5.286 -0.456 17768 5255 1 11 . 1 1 71 71 PHE CA C 68 57.000 57.000 55.143 1.857 17768 5256 1 11 . 1 1 71 71 PHE CB C 68 43.000 43.000 41.311 1.689 17768 5257 1 11 . 1 1 71 71 PHE H H 68 9.130 9.130 8.772 0.358 17768 5258 1 11 . 1 1 72 72 HIS N N 69 120.400 120.400 120.687 -0.287 17768 5259 1 11 . 1 1 72 72 HIS HA H 69 5.430 5.430 4.812 0.618 17768 5260 1 11 . 1 1 72 72 HIS CA C 69 55.200 55.200 54.990 0.210 17768 5261 1 11 . 1 1 72 72 HIS CB C 69 35.100 35.100 32.056 3.044 17768 5262 1 11 . 1 1 72 72 HIS H H 69 9.350 9.350 9.295 0.055 17768 5263 1 11 . 1 1 73 73 VAL N N 70 124.900 124.900 123.437 1.463 17768 5264 1 11 . 1 1 73 73 VAL HA H 70 4.440 4.440 3.882 0.558 17768 5265 1 11 . 1 1 73 73 VAL CA C 70 62.000 62.000 59.695 2.305 17768 5266 1 11 . 1 1 73 73 VAL CB C 70 34.300 34.300 34.786 -0.486 17768 5267 1 11 . 1 1 73 73 VAL H H 70 9.610 9.610 8.101 1.509 17768 5268 1 11 . 1 1 74 74 TRP N N 71 129.500 129.500 127.714 1.786 17768 5269 1 11 . 1 1 74 74 TRP HA H 71 4.940 4.940 4.692 0.248 17768 5270 1 11 . 1 1 74 74 TRP CA C 71 55.800 55.800 55.123 0.676 17768 5271 1 11 . 1 1 74 74 TRP CB C 71 31.000 31.000 31.944 -0.944 17768 5272 1 11 . 1 1 74 74 TRP H H 71 8.790 8.790 8.545 0.245 17768 5273 1 11 . 1 1 75 75 GLY CA C 72 44.400 44.400 44.272 0.128 17768 5274 1 11 . 1 1 76 76 GLY N N 73 105.500 105.500 111.799 -6.299 17768 5275 1 11 . 1 1 76 76 GLY CA C 73 44.800 44.800 45.300 -0.500 17768 5276 1 11 . 1 1 76 76 GLY H H 73 8.710 8.710 9.129 -0.419 17768 5277 1 11 . 1 1 77 77 THR N N 74 114.200 114.200 114.738 -0.538 17768 5278 1 11 . 1 1 77 77 THR HA H 74 4.460 4.460 4.453 0.007 17768 5279 1 11 . 1 1 77 77 THR CA C 74 62.700 62.700 62.160 0.540 17768 5280 1 11 . 1 1 77 77 THR CB C 74 70.000 70.000 69.793 0.207 17768 5281 1 11 . 1 1 77 77 THR H H 74 9.010 9.010 7.870 1.140 17768 5282 1 11 . 1 1 78 78 THR N N 75 110.800 110.800 115.248 -4.448 17768 5283 1 11 . 1 1 78 78 THR CA C 75 59.100 59.100 60.592 -1.492 17768 5284 1 11 . 1 1 78 78 THR H H 75 7.960 7.960 8.091 -0.131 17768 5285 1 11 . 1 1 79 79 ARG CA C 76 60.300 60.300 59.970 0.330 17768 5286 1 11 . 1 1 79 79 ARG CB C 76 29.600 29.600 30.181 -0.581 17768 5287 1 11 . 1 1 80 80 ALA N N 77 120.500 120.500 120.445 0.055 17768 5288 1 11 . 1 1 80 80 ALA HA H 77 4.020 4.020 4.386 -0.366 17768 5289 1 11 . 1 1 80 80 ALA CA C 77 55.400 55.400 54.382 1.018 17768 5290 1 11 . 1 1 80 80 ALA CB C 77 18.700 18.700 18.478 0.222 17768 5291 1 11 . 1 1 80 80 ALA H H 77 8.290 8.290 8.251 0.039 17768 5292 1 11 . 1 1 81 81 GLU N N 78 118.800 118.800 118.762 0.038 17768 5293 1 11 . 1 1 81 81 GLU HA H 78 4.040 4.040 4.021 0.019 17768 5294 1 11 . 1 1 81 81 GLU CA C 78 59.700 59.700 58.743 0.957 17768 5295 1 11 . 1 1 81 81 GLU CB C 78 30.500 30.500 29.144 1.356 17768 5296 1 11 . 1 1 81 81 GLU H H 78 7.930 7.930 7.860 0.070 17768 5297 1 11 . 1 1 82 82 ALA N N 79 119.700 119.700 122.446 -2.746 17768 5298 1 11 . 1 1 82 82 ALA HA H 79 3.880 3.880 3.965 -0.085 17768 5299 1 11 . 1 1 82 82 ALA CA C 79 55.500 55.500 55.426 0.074 17768 5300 1 11 . 1 1 82 82 ALA CB C 79 18.400 18.400 18.285 0.115 17768 5301 1 11 . 1 1 82 82 ALA H H 79 7.470 7.470 7.710 -0.240 17768 5302 1 11 . 1 1 83 83 GLN N N 80 120.700 120.700 118.435 2.265 17768 5303 1 11 . 1 1 83 83 GLN HA H 80 3.830 3.830 3.940 -0.110 17768 5304 1 11 . 1 1 83 83 GLN CA C 80 59.200 59.200 58.991 0.209 17768 5305 1 11 . 1 1 83 83 GLN CB C 80 28.700 28.700 28.603 0.097 17768 5306 1 11 . 1 1 83 83 GLN H H 80 8.690 8.690 7.943 0.747 17768 5307 1 11 . 1 1 84 84 ASP N N 81 123.100 123.100 121.051 2.049 17768 5308 1 11 . 1 1 84 84 ASP HA H 81 4.370 4.370 4.330 0.040 17768 5309 1 11 . 1 1 84 84 ASP CA C 81 58.500 58.500 57.684 0.815 17768 5310 1 11 . 1 1 84 84 ASP CB C 81 40.300 40.300 40.934 -0.634 17768 5311 1 11 . 1 1 84 84 ASP H H 81 8.480 8.480 7.889 0.591 17768 5312 1 11 . 1 1 85 85 ILE N N 82 119.300 119.300 116.784 2.516 17768 5313 1 11 . 1 1 85 85 ILE HA H 82 3.540 3.540 3.678 -0.138 17768 5314 1 11 . 1 1 85 85 ILE CA C 82 66.700 66.700 65.004 1.696 17768 5315 1 11 . 1 1 85 85 ILE CB C 82 38.500 38.500 37.547 0.953 17768 5316 1 11 . 1 1 85 85 ILE H H 82 8.340 8.340 8.210 0.130 17768 5317 1 11 . 1 1 86 86 SER N N 83 114.800 114.800 116.860 -2.060 17768 5318 1 11 . 1 1 86 86 SER HA H 83 4.560 4.560 4.043 0.517 17768 5319 1 11 . 1 1 86 86 SER CA C 83 63.500 63.500 62.455 1.045 17768 5320 1 11 . 1 1 86 86 SER H H 83 7.880 7.880 8.331 -0.451 17768 5321 1 11 . 1 1 87 87 SER N N 84 117.400 117.400 117.293 0.107 17768 5322 1 11 . 1 1 87 87 SER HA H 84 4.400 4.400 4.271 0.129 17768 5323 1 11 . 1 1 87 87 SER CA C 84 58.100 58.100 60.117 -2.017 17768 5324 1 11 . 1 1 87 87 SER H H 84 8.320 8.320 8.368 -0.048 17768 5325 1 11 . 1 1 88 88 ARG N N 85 121.100 121.100 122.927 -1.827 17768 5326 1 11 . 1 1 88 88 ARG HA H 85 4.090 4.090 4.183 -0.093 17768 5327 1 11 . 1 1 88 88 ARG CA C 85 58.700 58.700 58.829 -0.129 17768 5328 1 11 . 1 1 88 88 ARG H H 85 7.780 7.780 8.245 -0.465 17768 5329 1 11 . 1 1 89 89 VAL N N 86 121.200 121.200 120.125 1.075 17768 5330 1 11 . 1 1 89 89 VAL HA H 86 3.360 3.360 3.513 -0.153 17768 5331 1 11 . 1 1 89 89 VAL CA C 86 67.500 67.500 66.366 1.134 17768 5332 1 11 . 1 1 89 89 VAL CB C 86 31.000 31.000 31.158 -0.158 17768 5333 1 11 . 1 1 89 89 VAL H H 86 8.190 8.190 7.980 0.210 17768 5334 1 11 . 1 1 90 90 LEU N N 87 117.500 117.500 120.360 -2.860 17768 5335 1 11 . 1 1 90 90 LEU HA H 87 3.690 3.690 3.870 -0.180 17768 5336 1 11 . 1 1 90 90 LEU CA C 87 58.300 58.300 58.550 -0.250 17768 5337 1 11 . 1 1 90 90 LEU CB C 87 41.300 41.300 41.255 0.045 17768 5338 1 11 . 1 1 90 90 LEU H H 87 7.330 7.330 7.845 -0.515 17768 5339 1 11 . 1 1 91 91 GLU N N 88 118.500 118.500 119.175 -0.675 17768 5340 1 11 . 1 1 91 91 GLU HA H 88 3.620 3.620 3.905 -0.285 17768 5341 1 11 . 1 1 91 91 GLU CA C 88 59.100 59.100 59.031 0.069 17768 5342 1 11 . 1 1 91 91 GLU CB C 88 30.600 30.600 29.655 0.945 17768 5343 1 11 . 1 1 91 91 GLU H H 88 7.810 7.810 8.276 -0.466 17768 5344 1 11 . 1 1 92 92 ALA N N 89 121.800 121.800 121.433 0.367 17768 5345 1 11 . 1 1 92 92 ALA HA H 89 3.060 3.060 3.451 -0.391 17768 5346 1 11 . 1 1 92 92 ALA CA C 89 54.400 54.400 54.787 -0.387 17768 5347 1 11 . 1 1 92 92 ALA CB C 89 20.200 20.200 18.780 1.420 17768 5348 1 11 . 1 1 92 92 ALA H H 89 7.820 7.820 7.695 0.125 17768 5349 1 11 . 1 1 93 93 LEU N N 90 113.600 113.600 117.901 -4.301 17768 5350 1 11 . 1 1 93 93 LEU HA H 90 4.020 4.020 4.025 -0.005 17768 5351 1 11 . 1 1 93 93 LEU CA C 90 57.200 57.200 57.943 -0.743 17768 5352 1 11 . 1 1 93 93 LEU CB C 90 43.700 43.700 41.403 2.297 17768 5353 1 11 . 1 1 93 93 LEU H H 90 7.570 7.570 8.345 -0.775 17768 5354 1 11 . 1 1 94 94 THR N N 91 102.400 102.400 109.716 -7.316 17768 5355 1 11 . 1 1 94 94 THR HA H 91 4.510 4.510 4.414 0.096 17768 5356 1 11 . 1 1 94 94 THR CA C 91 61.500 61.500 62.590 -1.090 17768 5357 1 11 . 1 1 94 94 THR CB C 91 71.300 71.300 68.855 2.445 17768 5358 1 11 . 1 1 94 94 THR H H 91 7.280 7.280 7.600 -0.320 17768 5359 1 11 . 1 1 95 95 TYR N N 92 123.600 123.600 124.079 -0.479 17768 5360 1 11 . 1 1 95 95 TYR HA H 92 4.330 4.330 4.315 0.015 17768 5361 1 11 . 1 1 95 95 TYR CA C 92 59.700 59.700 59.566 0.134 17768 5362 1 11 . 1 1 95 95 TYR CB C 92 37.600 37.600 39.054 -1.454 17768 5363 1 11 . 1 1 95 95 TYR H H 92 7.900 7.900 7.623 0.277 17768 5364 1 11 . 1 1 96 96 LYS N N 93 117.500 117.500 119.057 -1.557 17768 5365 1 11 . 1 1 96 96 LYS HA H 93 4.550 4.550 4.532 0.019 17768 5366 1 11 . 1 1 96 96 LYS CA C 93 53.700 53.700 52.578 1.122 17768 5367 1 11 . 1 1 96 96 LYS CB C 93 33.500 33.500 33.614 -0.114 17768 5368 1 11 . 1 1 96 96 LYS H H 93 7.000 7.000 7.390 -0.390 17768 5369 1 11 . 1 1 97 97 PRO HA H 94 4.370 4.370 4.539 -0.169 17768 5370 1 11 . 1 1 97 97 PRO CA C 94 63.600 63.600 61.999 1.601 17768 5371 1 11 . 1 1 97 97 PRO CB C 94 32.700 32.700 33.092 -0.392 17768 5372 1 11 . 1 1 98 98 LEU N N 95 125.400 125.400 118.542 6.858 17768 5373 1 11 . 1 1 98 98 LEU HA H 95 4.620 4.620 4.748 -0.128 17768 5374 1 11 . 1 1 98 98 LEU CA C 95 53.800 53.800 53.729 0.071 17768 5375 1 11 . 1 1 98 98 LEU CB C 95 43.600 43.600 40.547 3.054 17768 5376 1 11 . 1 1 98 98 LEU H H 95 8.380 8.380 8.512 -0.132 17768 5377 1 11 . 1 1 99 99 MET N N 96 123.100 123.100 123.798 -0.698 17768 5378 1 11 . 1 1 99 99 MET HA H 96 5.480 5.480 5.192 0.288 17768 5379 1 11 . 1 1 99 99 MET CA C 96 55.200 55.200 55.166 0.034 17768 5380 1 11 . 1 1 99 99 MET CB C 96 37.200 37.200 36.103 1.097 17768 5381 1 11 . 1 1 99 99 MET H H 96 8.480 8.480 8.340 0.140 17768 5382 1 11 . 1 1 100 100 PHE N N 97 122.900 122.900 126.411 -3.511 17768 5383 1 11 . 1 1 100 100 PHE HA H 97 4.390 4.390 4.889 -0.499 17768 5384 1 11 . 1 1 100 100 PHE CA C 97 60.300 60.300 57.897 2.403 17768 5385 1 11 . 1 1 100 100 PHE CB C 97 43.100 43.100 41.806 1.294 17768 5386 1 11 . 1 1 100 100 PHE H H 97 8.640 8.640 8.859 -0.219 17768 5387 1 11 . 1 1 101 101 GLU N N 98 125.300 125.300 125.240 0.060 17768 5388 1 11 . 1 1 101 101 GLU HA H 98 3.430 3.430 3.733 -0.303 17768 5389 1 11 . 1 1 101 101 GLU CA C 98 58.200 58.200 56.721 1.479 17768 5390 1 11 . 1 1 101 101 GLU CB C 98 28.400 28.400 28.088 0.312 17768 5391 1 11 . 1 1 101 101 GLU H H 98 8.640 8.640 8.688 -0.048 17768 5392 1 11 . 1 1 102 102 GLY N N 99 107.100 107.100 104.818 2.282 17768 5393 1 11 . 1 1 102 102 GLY CA C 99 45.700 45.700 45.035 0.665 17768 5394 1 11 . 1 1 102 102 GLY H H 99 8.250 8.250 8.133 0.117 17768 5395 1 11 . 1 1 103 103 PHE N N 100 120.200 120.200 121.222 -1.022 17768 5396 1 11 . 1 1 103 103 PHE HA H 100 4.730 4.730 4.602 0.128 17768 5397 1 11 . 1 1 103 103 PHE CA C 100 57.900 57.900 57.208 0.692 17768 5398 1 11 . 1 1 103 103 PHE CB C 100 43.000 43.000 40.879 2.121 17768 5399 1 11 . 1 1 103 103 PHE H H 100 8.310 8.310 7.467 0.843 17768 5400 1 11 . 1 1 104 104 THR N N 101 116.100 116.100 119.790 -3.690 17768 5401 1 11 . 1 1 104 104 THR HA H 101 4.970 4.970 4.645 0.325 17768 5402 1 11 . 1 1 104 104 THR CA C 101 61.900 61.900 60.283 1.617 17768 5403 1 11 . 1 1 104 104 THR CB C 101 71.400 71.400 70.803 0.597 17768 5404 1 11 . 1 1 104 104 THR H H 101 8.250 8.250 8.007 0.243 17768 5405 1 11 . 1 1 105 105 PHE N N 102 123.200 123.200 122.010 1.190 17768 5406 1 11 . 1 1 105 105 PHE HA H 102 5.610 5.610 4.885 0.725 17768 5407 1 11 . 1 1 105 105 PHE CA C 102 55.600 55.600 56.520 -0.920 17768 5408 1 11 . 1 1 105 105 PHE CB C 102 42.600 42.600 41.791 0.809 17768 5409 1 11 . 1 1 105 105 PHE H H 102 8.840 8.840 8.771 0.069 17768 5410 1 11 . 1 1 106 106 VAL N N 103 120.000 120.000 121.761 -1.761 17768 5411 1 11 . 1 1 106 106 VAL HA H 103 4.500 4.500 4.364 0.136 17768 5412 1 11 . 1 1 106 106 VAL CA C 103 61.200 61.200 61.157 0.043 17768 5413 1 11 . 1 1 106 106 VAL CB C 103 35.200 35.200 33.288 1.912 17768 5414 1 11 . 1 1 106 106 VAL H H 103 8.460 8.460 9.396 -0.936 17768 5415 1 11 . 1 1 107 107 ALA N N 104 130.400 130.400 131.588 -1.188 17768 5416 1 11 . 1 1 107 107 ALA HA H 104 3.840 3.840 4.802 -0.962 17768 5417 1 11 . 1 1 107 107 ALA CA C 104 52.400 52.400 51.381 1.019 17768 5418 1 11 . 1 1 107 107 ALA CB C 104 17.800 17.800 19.822 -2.022 17768 5419 1 11 . 1 1 107 107 ALA H H 104 9.210 9.210 8.657 0.553 17768 5420 1 11 . 1 1 108 108 LYS N N 105 127.100 127.100 124.336 2.764 17768 5421 1 11 . 1 1 108 108 LYS HA H 105 4.230 4.230 4.544 -0.314 17768 5422 1 11 . 1 1 108 108 LYS CA C 105 56.200 56.200 55.319 0.881 17768 5423 1 11 . 1 1 108 108 LYS H H 105 8.670 8.670 8.861 -0.191 17768 5424 1 11 . 1 1 115 115 VAL HA H 112 4.500 4.500 4.234 0.266 17768 5425 1 11 . 1 1 115 115 VAL CA C 112 62.200 62.200 62.230 -0.030 17768 5426 1 11 . 1 1 115 115 VAL CB C 112 33.500 33.500 31.959 1.541 17768 5427 1 11 . 1 1 116 116 ILE N N 113 125.200 125.200 126.467 -1.267 17768 5428 1 11 . 1 1 116 116 ILE HA H 113 4.520 4.520 4.411 0.109 17768 5429 1 11 . 1 1 116 116 ILE CA C 113 59.900 59.900 59.613 0.287 17768 5430 1 11 . 1 1 116 116 ILE CB C 113 41.700 41.700 41.327 0.373 17768 5431 1 11 . 1 1 116 116 ILE H H 113 8.760 8.760 8.124 0.636 17768 5432 1 11 . 1 1 117 117 THR N N 114 119.000 119.000 119.948 -0.948 17768 5433 1 11 . 1 1 117 117 THR HA H 114 4.560 4.560 4.426 0.134 17768 5434 1 11 . 1 1 117 117 THR CA C 114 62.300 62.300 61.948 0.352 17768 5435 1 11 . 1 1 117 117 THR CB C 114 69.400 69.400 69.271 0.129 17768 5436 1 11 . 1 1 117 117 THR H H 114 8.380 8.380 8.305 0.075 17768 5437 1 11 . 1 1 118 118 ASP N N 115 126.200 126.200 127.354 -1.154 17768 5438 1 11 . 1 1 118 118 ASP HA H 115 4.650 4.650 4.777 -0.127 17768 5439 1 11 . 1 1 118 118 ASP CA C 115 54.500 54.500 54.160 0.340 17768 5440 1 11 . 1 1 118 118 ASP CB C 115 43.300 43.300 42.064 1.236 17768 5441 1 11 . 1 1 118 118 ASP H H 115 8.920 8.920 8.604 0.316 17768 5442 1 11 . 1 1 119 119 THR HA H 116 3.990 3.990 4.188 -0.198 17768 5443 1 11 . 1 1 119 119 THR CA C 116 64.800 64.800 64.248 0.552 17768 5444 1 11 . 1 1 119 119 THR CB C 116 69.200 69.200 69.251 -0.051 17768 5445 1 11 . 1 1 120 120 ASP N N 117 120.500 120.500 119.728 0.772 17768 5446 1 11 . 1 1 120 120 ASP CA C 117 54.800 54.800 54.208 0.592 17768 5447 1 11 . 1 1 120 120 ASP CB C 117 39.700 39.700 40.792 -1.092 17768 5448 1 11 . 1 1 120 120 ASP H H 117 8.360 8.360 8.140 0.220 17768 5449 1 11 . 1 1 121 121 GLY N N 118 108.600 108.600 107.821 0.779 17768 5450 1 11 . 1 1 121 121 GLY CA C 118 45.800 45.800 45.372 0.428 17768 5451 1 11 . 1 1 121 121 GLY H H 118 8.310 8.310 7.718 0.592 17768 5452 1 11 . 1 1 122 122 VAL N N 119 118.600 118.600 119.137 -0.537 17768 5453 1 11 . 1 1 122 122 VAL HA H 119 4.200 4.200 4.139 0.061 17768 5454 1 11 . 1 1 122 122 VAL CA C 119 63.200 63.200 61.656 1.544 17768 5455 1 11 . 1 1 122 122 VAL CB C 119 36.000 36.000 32.256 3.744 17768 5456 1 11 . 1 1 122 122 VAL H H 119 8.500 8.500 7.556 0.944 17768 5457 1 11 . 1 1 123 123 THR N N 120 123.300 123.300 119.384 3.916 17768 5458 1 11 . 1 1 123 123 THR HA H 120 4.030 4.030 4.234 -0.204 17768 5459 1 11 . 1 1 123 123 THR CA C 120 64.800 64.800 63.922 0.878 17768 5460 1 11 . 1 1 123 123 THR CB C 120 68.400 68.400 69.774 -1.374 17768 5461 1 11 . 1 1 123 123 THR H H 120 9.700 9.700 8.336 1.364 17768 5462 1 11 . 1 1 124 124 LYS N N 121 125.500 125.500 125.033 0.467 17768 5463 1 11 . 1 1 124 124 LYS HA H 121 4.550 4.550 4.714 -0.164 17768 5464 1 11 . 1 1 124 124 LYS CA C 121 54.300 54.300 55.815 -1.515 17768 5465 1 11 . 1 1 124 124 LYS H H 121 8.650 8.650 8.302 0.348 17768 5466 1 11 . 1 1 125 125 HIS N N 122 121.400 121.400 122.639 -1.239 17768 5467 1 11 . 1 1 125 125 HIS HA H 122 5.080 5.080 5.101 -0.021 17768 5468 1 11 . 1 1 125 125 HIS CA C 122 51.600 51.600 55.250 -3.650 17768 5469 1 11 . 1 1 125 125 HIS CB C 122 31.600 31.600 32.014 -0.414 17768 5470 1 11 . 1 1 125 125 HIS H H 122 8.580 8.580 8.596 -0.016 17768 5471 1 11 . 1 1 126 126 GLY N N 123 114.000 114.000 110.759 3.241 17768 5472 1 11 . 1 1 126 126 GLY CA C 123 44.200 44.200 44.018 0.182 17768 5473 1 11 . 1 1 126 126 GLY H H 123 10.010 10.010 8.822 1.188 17768 5474 1 11 . 1 1 127 127 ILE N N 124 124.000 124.000 123.933 0.067 17768 5475 1 11 . 1 1 127 127 ILE HA H 124 4.480 4.480 4.534 -0.054 17768 5476 1 11 . 1 1 127 127 ILE CA C 124 60.700 60.700 59.728 0.972 17768 5477 1 11 . 1 1 127 127 ILE CB C 124 41.100 41.100 40.448 0.652 17768 5478 1 11 . 1 1 127 127 ILE H H 124 8.740 8.740 7.868 0.872 17768 5479 1 11 . 1 1 128 128 ILE N N 125 126.200 126.200 130.777 -4.577 17768 5480 1 11 . 1 1 128 128 ILE HA H 125 4.780 4.780 4.424 0.356 17768 5481 1 11 . 1 1 128 128 ILE CA C 125 60.100 60.100 60.110 -0.010 17768 5482 1 11 . 1 1 128 128 ILE CB C 125 41.800 41.800 39.395 2.405 17768 5483 1 11 . 1 1 128 128 ILE H H 125 8.640 8.640 8.608 0.032 17768 5484 1 11 . 1 1 129 129 LYS N N 126 126.300 126.300 128.484 -2.184 17768 5485 1 11 . 1 1 129 129 LYS HA H 126 5.410 5.410 4.905 0.505 17768 5486 1 11 . 1 1 129 129 LYS CA C 126 55.600 55.600 54.737 0.862 17768 5487 1 11 . 1 1 129 129 LYS CB C 126 36.100 36.100 35.026 1.074 17768 5488 1 11 . 1 1 129 129 LYS H H 126 8.990 8.990 8.590 0.400 17768 5489 1 11 . 1 1 130 130 VAL N N 127 126.300 126.300 124.390 1.910 17768 5490 1 11 . 1 1 130 130 VAL HA H 127 4.560 4.560 4.296 0.264 17768 5491 1 11 . 1 1 130 130 VAL CA C 127 61.100 61.100 60.243 0.857 17768 5492 1 11 . 1 1 130 130 VAL CB C 127 36.000 36.000 34.715 1.284 17768 5493 1 11 . 1 1 130 130 VAL H H 127 8.880 8.880 8.904 -0.024 17768 5494 1 11 . 1 1 131 131 ARG N N 128 126.600 126.600 124.417 2.183 17768 5495 1 11 . 1 1 131 131 ARG HA H 128 4.960 4.960 5.235 -0.275 17768 5496 1 11 . 1 1 131 131 ARG CA C 128 55.600 55.600 54.056 1.544 17768 5497 1 11 . 1 1 131 131 ARG CB C 128 32.600 32.600 33.806 -1.206 17768 5498 1 11 . 1 1 131 131 ARG H H 128 8.720 8.720 8.313 0.407 17768 5499 1 11 . 1 1 132 132 PHE N N 129 125.700 125.700 123.785 1.915 17768 5500 1 11 . 1 1 132 132 PHE HA H 129 5.610 5.610 5.480 0.130 17768 5501 1 11 . 1 1 132 132 PHE CA C 129 56.600 56.600 55.691 0.909 17768 5502 1 11 . 1 1 132 132 PHE CB C 129 42.400 42.400 42.484 -0.084 17768 5503 1 11 . 1 1 132 132 PHE H H 129 9.720 9.720 9.327 0.393 17768 5504 1 11 . 1 1 133 133 THR N N 130 114.700 114.700 118.591 -3.891 17768 5505 1 11 . 1 1 133 133 THR HA H 130 5.070 5.070 5.249 -0.179 17768 5506 1 11 . 1 1 133 133 THR CA C 130 61.800 61.800 61.747 0.053 17768 5507 1 11 . 1 1 133 133 THR CB C 130 71.100 71.100 71.603 -0.503 17768 5508 1 11 . 1 1 133 133 THR H H 130 9.100 9.100 9.410 -0.310 17768 5509 1 11 . 1 1 134 134 ILE N N 131 123.000 123.000 122.470 0.530 17768 5510 1 11 . 1 1 134 134 ILE CA C 131 61.400 61.400 60.408 0.992 17768 5511 1 11 . 1 1 134 134 ILE H H 131 8.400 8.400 8.587 -0.187 17768 5512 1 12 . 1 1 6 6 TRP HA H 3 4.240 4.240 4.971 -0.731 17768 5513 1 12 . 1 1 6 6 TRP CB C 3 29.900 29.900 30.445 -0.545 17768 5514 1 12 . 1 1 8 8 LEU CA C 5 57.800 57.800 56.765 1.035 17768 5515 1 12 . 1 1 8 8 LEU CB C 5 39.700 39.700 41.651 -1.952 17768 5516 1 12 . 1 1 9 9 ALA N N 6 122.500 122.500 121.233 1.267 17768 5517 1 12 . 1 1 9 9 ALA HA H 6 2.980 2.980 3.949 -0.969 17768 5518 1 12 . 1 1 9 9 ALA CA C 6 54.700 54.700 55.439 -0.739 17768 5519 1 12 . 1 1 9 9 ALA CB C 6 18.800 18.800 17.942 0.858 17768 5520 1 12 . 1 1 9 9 ALA H H 6 8.150 8.150 7.736 0.414 17768 5521 1 12 . 1 1 10 10 SER N N 7 112.300 112.300 114.450 -2.150 17768 5522 1 12 . 1 1 10 10 SER HA H 7 3.660 3.660 4.341 -0.681 17768 5523 1 12 . 1 1 10 10 SER CA C 7 62.300 62.300 61.315 0.985 17768 5524 1 12 . 1 1 10 10 SER H H 7 7.910 7.910 7.813 0.097 17768 5525 1 12 . 1 1 11 11 ARG N N 8 122.300 122.300 119.865 2.435 17768 5526 1 12 . 1 1 11 11 ARG HA H 8 3.950 3.950 4.010 -0.060 17768 5527 1 12 . 1 1 11 11 ARG CA C 8 58.600 58.600 58.138 0.462 17768 5528 1 12 . 1 1 11 11 ARG CB C 8 29.800 29.800 29.697 0.103 17768 5529 1 12 . 1 1 11 11 ARG H H 8 7.390 7.390 7.611 -0.221 17768 5530 1 12 . 1 1 12 12 ALA N N 9 121.500 121.500 123.702 -2.202 17768 5531 1 12 . 1 1 12 12 ALA HA H 9 3.870 3.870 3.747 0.123 17768 5532 1 12 . 1 1 12 12 ALA CA C 9 55.000 55.000 54.334 0.666 17768 5533 1 12 . 1 1 12 12 ALA CB C 9 19.200 19.200 17.105 2.095 17768 5534 1 12 . 1 1 12 12 ALA H H 9 7.720 7.720 8.400 -0.680 17768 5535 1 12 . 1 1 13 13 LEU N N 10 119.000 119.000 118.457 0.543 17768 5536 1 12 . 1 1 13 13 LEU HA H 10 2.910 2.910 3.814 -0.904 17768 5537 1 12 . 1 1 13 13 LEU CA C 10 57.600 57.600 57.380 0.220 17768 5538 1 12 . 1 1 13 13 LEU CB C 10 40.000 40.000 38.973 1.027 17768 5539 1 12 . 1 1 13 13 LEU H H 10 7.940 7.940 7.315 0.625 17768 5540 1 12 . 1 1 14 14 GLN N N 11 119.300 119.300 119.431 -0.131 17768 5541 1 12 . 1 1 14 14 GLN HA H 11 3.350 3.350 3.768 -0.418 17768 5542 1 12 . 1 1 14 14 GLN CA C 11 60.700 60.700 58.591 2.109 17768 5543 1 12 . 1 1 14 14 GLN CB C 11 28.000 28.000 27.904 0.096 17768 5544 1 12 . 1 1 14 14 GLN H H 11 7.390 7.390 8.006 -0.616 17768 5545 1 12 . 1 1 15 15 LYS N N 12 116.200 116.200 120.070 -3.870 17768 5546 1 12 . 1 1 15 15 LYS HA H 12 3.620 3.620 4.059 -0.439 17768 5547 1 12 . 1 1 15 15 LYS CA C 12 58.300 58.300 58.896 -0.596 17768 5548 1 12 . 1 1 15 15 LYS CB C 12 31.800 31.800 32.217 -0.417 17768 5549 1 12 . 1 1 15 15 LYS H H 12 7.470 7.470 7.387 0.083 17768 5550 1 12 . 1 1 16 16 ALA N N 13 121.700 121.700 121.076 0.624 17768 5551 1 12 . 1 1 16 16 ALA HA H 13 4.170 4.170 4.359 -0.189 17768 5552 1 12 . 1 1 16 16 ALA CA C 13 55.400 55.400 54.882 0.518 17768 5553 1 12 . 1 1 16 16 ALA CB C 13 19.600 19.600 18.462 1.138 17768 5554 1 12 . 1 1 16 16 ALA H H 13 8.560 8.560 8.079 0.481 17768 5555 1 12 . 1 1 17 17 THR N N 14 108.700 108.700 116.296 -7.596 17768 5556 1 12 . 1 1 17 17 THR HA H 14 3.650 3.650 4.097 -0.447 17768 5557 1 12 . 1 1 17 17 THR CA C 14 66.500 66.500 67.430 -0.930 17768 5558 1 12 . 1 1 17 17 THR CB C 14 69.300 69.300 68.670 0.630 17768 5559 1 12 . 1 1 17 17 THR H H 14 8.210 8.210 7.940 0.270 17768 5560 1 12 . 1 1 18 18 VAL N N 15 122.600 122.600 121.352 1.248 17768 5561 1 12 . 1 1 18 18 VAL HA H 15 3.400 3.400 3.924 -0.524 17768 5562 1 12 . 1 1 18 18 VAL CA C 15 68.400 68.400 65.648 2.752 17768 5563 1 12 . 1 1 18 18 VAL CB C 15 31.500 31.500 31.523 -0.023 17768 5564 1 12 . 1 1 18 18 VAL H H 15 7.570 7.570 8.450 -0.880 17768 5565 1 12 . 1 1 19 19 GLU N N 16 117.400 117.400 119.891 -2.491 17768 5566 1 12 . 1 1 19 19 GLU HA H 16 4.170 4.170 4.311 -0.141 17768 5567 1 12 . 1 1 19 19 GLU CA C 16 59.700 59.700 59.390 0.310 17768 5568 1 12 . 1 1 19 19 GLU CB C 16 29.200 29.200 29.328 -0.128 17768 5569 1 12 . 1 1 19 19 GLU H H 16 7.560 7.560 8.162 -0.602 17768 5570 1 12 . 1 1 20 20 ASN N N 17 120.900 120.900 119.898 1.002 17768 5571 1 12 . 1 1 20 20 ASN HA H 17 4.230 4.230 4.621 -0.391 17768 5572 1 12 . 1 1 20 20 ASN CA C 17 57.200 57.200 56.275 0.925 17768 5573 1 12 . 1 1 20 20 ASN CB C 17 37.900 37.900 38.120 -0.220 17768 5574 1 12 . 1 1 20 20 ASN H H 17 8.150 8.150 8.035 0.115 17768 5575 1 12 . 1 1 21 21 LEU N N 18 119.500 119.500 118.636 0.864 17768 5576 1 12 . 1 1 21 21 LEU HA H 18 3.920 3.920 4.141 -0.221 17768 5577 1 12 . 1 1 21 21 LEU CA C 18 60.100 60.100 57.695 2.405 17768 5578 1 12 . 1 1 21 21 LEU CB C 18 42.600 42.600 41.800 0.799 17768 5579 1 12 . 1 1 21 21 LEU H H 18 8.500 8.500 8.138 0.362 17768 5580 1 12 . 1 1 22 22 GLU N N 19 112.100 112.100 116.223 -4.123 17768 5581 1 12 . 1 1 22 22 GLU HA H 19 4.600 4.600 4.183 0.417 17768 5582 1 12 . 1 1 22 22 GLU CA C 19 58.700 58.700 58.199 0.501 17768 5583 1 12 . 1 1 22 22 GLU CB C 19 30.200 30.200 30.080 0.120 17768 5584 1 12 . 1 1 22 22 GLU H H 19 8.450 8.450 8.031 0.419 17768 5585 1 12 . 1 1 23 23 SER N N 20 110.300 110.300 115.185 -4.885 17768 5586 1 12 . 1 1 23 23 SER HA H 20 4.490 4.490 4.471 0.019 17768 5587 1 12 . 1 1 23 23 SER CA C 20 58.600 58.600 60.361 -1.761 17768 5588 1 12 . 1 1 23 23 SER H H 20 7.570 7.570 7.851 -0.281 17768 5589 1 12 . 1 1 24 24 TYR N N 21 125.300 125.300 125.232 0.068 17768 5590 1 12 . 1 1 24 24 TYR HA H 21 4.580 4.580 4.015 0.565 17768 5591 1 12 . 1 1 24 24 TYR CA C 21 57.700 57.700 56.466 1.234 17768 5592 1 12 . 1 1 24 24 TYR CB C 21 37.400 37.400 37.618 -0.218 17768 5593 1 12 . 1 1 24 24 TYR H H 21 7.560 7.560 8.020 -0.460 17768 5594 1 12 . 1 1 25 25 GLN N N 22 130.000 130.000 128.293 1.707 17768 5595 1 12 . 1 1 25 25 GLN HA H 22 3.850 3.850 3.837 0.013 17768 5596 1 12 . 1 1 25 25 GLN CA C 22 60.800 60.800 59.620 1.179 17768 5597 1 12 . 1 1 25 25 GLN CB C 22 26.300 26.300 25.960 0.340 17768 5598 1 12 . 1 1 25 25 GLN H H 22 8.710 8.710 8.273 0.437 17768 5599 1 12 . 1 1 26 26 PRO HA H 23 4.010 4.010 4.256 -0.246 17768 5600 1 12 . 1 1 27 27 LEU N N 24 112.400 112.400 117.709 -5.309 17768 5601 1 12 . 1 1 27 27 LEU HA H 24 4.210 4.210 4.409 -0.199 17768 5602 1 12 . 1 1 27 27 LEU CA C 24 57.300 57.300 57.302 -0.002 17768 5603 1 12 . 1 1 27 27 LEU CB C 24 43.100 43.100 41.570 1.530 17768 5604 1 12 . 1 1 27 27 LEU H H 24 6.720 6.720 7.657 -0.937 17768 5605 1 12 . 1 1 28 28 MET N N 25 116.900 116.900 118.690 -1.790 17768 5606 1 12 . 1 1 28 28 MET HA H 25 4.510 4.510 4.415 0.095 17768 5607 1 12 . 1 1 28 28 MET CA C 25 55.900 55.900 57.691 -1.791 17768 5608 1 12 . 1 1 28 28 MET CB C 25 29.100 29.100 31.546 -2.446 17768 5609 1 12 . 1 1 28 28 MET H H 25 7.620 7.620 7.675 -0.055 17768 5610 1 12 . 1 1 29 29 GLU N N 26 116.100 116.100 118.890 -2.790 17768 5611 1 12 . 1 1 29 29 GLU HA H 26 4.140 4.140 4.130 0.010 17768 5612 1 12 . 1 1 29 29 GLU CA C 26 58.400 58.400 58.596 -0.195 17768 5613 1 12 . 1 1 29 29 GLU CB C 26 30.300 30.300 29.805 0.495 17768 5614 1 12 . 1 1 29 29 GLU H H 26 8.060 8.060 7.589 0.471 17768 5615 1 12 . 1 1 30 30 MET N N 27 115.100 115.100 116.614 -1.514 17768 5616 1 12 . 1 1 30 30 MET HA H 27 4.450 4.450 4.499 -0.049 17768 5617 1 12 . 1 1 30 30 MET CA C 27 57.000 57.000 56.437 0.563 17768 5618 1 12 . 1 1 30 30 MET CB C 27 36.500 36.500 34.255 2.245 17768 5619 1 12 . 1 1 30 30 MET H H 27 7.920 7.920 7.552 0.368 17768 5620 1 12 . 1 1 31 31 VAL N N 28 107.100 107.100 112.814 -5.714 17768 5621 1 12 . 1 1 31 31 VAL HA H 28 4.710 4.710 4.505 0.205 17768 5622 1 12 . 1 1 31 31 VAL CA C 28 58.600 58.600 59.711 -1.111 17768 5623 1 12 . 1 1 31 31 VAL CB C 28 36.500 36.500 33.622 2.878 17768 5624 1 12 . 1 1 31 31 VAL H H 28 7.180 7.180 8.191 -1.011 17768 5625 1 12 . 1 1 32 32 ASN N N 29 115.300 115.300 121.006 -5.706 17768 5626 1 12 . 1 1 32 32 ASN HA H 29 4.700 4.700 4.808 -0.108 17768 5627 1 12 . 1 1 32 32 ASN CA C 29 55.800 55.800 54.196 1.604 17768 5628 1 12 . 1 1 32 32 ASN CB C 29 40.400 40.400 39.789 0.611 17768 5629 1 12 . 1 1 32 32 ASN H H 29 8.670 8.670 9.091 -0.421 17768 5630 1 12 . 1 1 33 33 GLN N N 30 108.900 108.900 119.346 -10.446 17768 5631 1 12 . 1 1 33 33 GLN HA H 30 4.620 4.620 4.579 0.041 17768 5632 1 12 . 1 1 33 33 GLN CA C 30 55.600 55.600 54.846 0.754 17768 5633 1 12 . 1 1 33 33 GLN CB C 30 30.400 30.400 27.790 2.610 17768 5634 1 12 . 1 1 33 33 GLN H H 30 7.190 7.190 8.476 -1.286 17768 5635 1 12 . 1 1 34 34 VAL N N 31 122.000 122.000 121.441 0.559 17768 5636 1 12 . 1 1 34 34 VAL HA H 31 4.910 4.910 4.626 0.284 17768 5637 1 12 . 1 1 34 34 VAL CA C 31 62.600 62.600 61.706 0.894 17768 5638 1 12 . 1 1 34 34 VAL CB C 31 33.800 33.800 31.965 1.835 17768 5639 1 12 . 1 1 34 34 VAL H H 31 8.860 8.860 7.542 1.318 17768 5640 1 12 . 1 1 35 35 THR N N 32 119.200 119.200 122.812 -3.612 17768 5641 1 12 . 1 1 35 35 THR HA H 32 4.900 4.900 4.734 0.166 17768 5642 1 12 . 1 1 35 35 THR CA C 32 59.100 59.100 60.295 -1.195 17768 5643 1 12 . 1 1 35 35 THR CB C 32 70.100 70.100 71.763 -1.663 17768 5644 1 12 . 1 1 35 35 THR H H 32 8.910 8.910 8.927 -0.017 17768 5645 1 12 . 1 1 36 36 GLU H H 33 8.200 8.200 8.905 -0.705 17768 5646 1 12 . 1 1 38 38 PRO HA H 35 4.120 4.120 4.550 -0.430 17768 5647 1 12 . 1 1 39 39 GLY N N 36 111.100 111.100 111.629 -0.529 17768 5648 1 12 . 1 1 39 39 GLY CA C 36 44.700 44.700 45.651 -0.951 17768 5649 1 12 . 1 1 39 39 GLY H H 36 8.570 8.570 8.980 -0.410 17768 5650 1 12 . 1 1 40 40 LYS HA H 37 3.820 3.820 4.417 -0.597 17768 5651 1 12 . 1 1 40 40 LYS CA C 37 58.800 58.800 58.223 0.577 17768 5652 1 12 . 1 1 40 40 LYS CB C 37 32.600 32.600 31.801 0.799 17768 5653 1 12 . 1 1 40 40 LYS H H 37 7.070 7.070 8.547 -1.477 17768 5654 1 12 . 1 1 41 41 ASP N N 38 116.100 116.100 116.216 -0.116 17768 5655 1 12 . 1 1 41 41 ASP HA H 38 4.570 4.570 4.623 -0.053 17768 5656 1 12 . 1 1 41 41 ASP CA C 38 53.500 53.500 53.053 0.447 17768 5657 1 12 . 1 1 41 41 ASP CB C 38 40.800 40.800 39.791 1.009 17768 5658 1 12 . 1 1 41 41 ASP H H 38 8.250 8.250 8.363 -0.113 17768 5659 1 12 . 1 1 42 42 ASP N N 39 123.300 123.300 122.530 0.770 17768 5660 1 12 . 1 1 42 42 ASP HA H 39 4.450 4.450 4.747 -0.297 17768 5661 1 12 . 1 1 42 42 ASP CA C 39 53.500 53.500 51.827 1.673 17768 5662 1 12 . 1 1 42 42 ASP CB C 39 39.300 39.300 40.777 -1.477 17768 5663 1 12 . 1 1 42 42 ASP H H 39 7.070 7.070 7.265 -0.195 17768 5664 1 12 . 1 1 43 43 PRO HA H 40 4.300 4.300 4.116 0.184 17768 5665 1 12 . 1 1 43 43 PRO CA C 40 62.500 62.500 62.297 0.203 17768 5666 1 12 . 1 1 43 43 PRO CB C 40 32.100 32.100 32.331 -0.232 17768 5667 1 12 . 1 1 44 44 TYR N N 41 122.700 122.700 120.009 2.691 17768 5668 1 12 . 1 1 44 44 TYR HA H 41 4.600 4.600 4.704 -0.104 17768 5669 1 12 . 1 1 44 44 TYR CA C 41 55.100 55.100 57.052 -1.952 17768 5670 1 12 . 1 1 44 44 TYR CB C 41 37.500 37.500 38.011 -0.511 17768 5671 1 12 . 1 1 44 44 TYR H H 41 8.200 8.200 8.232 -0.031 17768 5672 1 12 . 1 1 45 45 PRO HA H 42 5.600 5.600 5.196 0.404 17768 5673 1 12 . 1 1 45 45 PRO CA C 42 62.500 62.500 62.580 -0.080 17768 5674 1 12 . 1 1 45 45 PRO CB C 42 36.100 36.100 33.040 3.060 17768 5675 1 12 . 1 1 46 46 TYR N N 43 113.000 113.000 115.762 -2.762 17768 5676 1 12 . 1 1 46 46 TYR HA H 43 5.160 5.160 4.810 0.350 17768 5677 1 12 . 1 1 46 46 TYR CA C 43 57.700 57.700 57.714 -0.014 17768 5678 1 12 . 1 1 46 46 TYR CB C 43 40.900 40.900 39.478 1.422 17768 5679 1 12 . 1 1 46 46 TYR H H 43 8.640 8.640 8.579 0.062 17768 5680 1 12 . 1 1 47 47 VAL N N 44 118.300 118.300 120.236 -1.936 17768 5681 1 12 . 1 1 47 47 VAL HA H 44 5.500 5.500 5.028 0.472 17768 5682 1 12 . 1 1 47 47 VAL CA C 44 60.800 60.800 60.576 0.224 17768 5683 1 12 . 1 1 47 47 VAL CB C 44 35.300 35.300 35.797 -0.497 17768 5684 1 12 . 1 1 47 47 VAL H H 44 8.210 8.210 8.315 -0.105 17768 5685 1 12 . 1 1 48 48 VAL N N 45 127.100 127.100 121.590 5.510 17768 5686 1 12 . 1 1 48 48 VAL HA H 45 5.510 5.510 5.348 0.162 17768 5687 1 12 . 1 1 48 48 VAL CA C 45 59.700 59.700 58.829 0.871 17768 5688 1 12 . 1 1 48 48 VAL CB C 45 35.300 35.300 35.865 -0.565 17768 5689 1 12 . 1 1 48 48 VAL H H 45 9.960 9.960 8.667 1.293 17768 5690 1 12 . 1 1 49 49 ILE N N 46 126.500 126.500 122.087 4.413 17768 5691 1 12 . 1 1 49 49 ILE HA H 46 3.990 3.990 4.894 -0.904 17768 5692 1 12 . 1 1 49 49 ILE CA C 46 60.900 60.900 59.332 1.568 17768 5693 1 12 . 1 1 49 49 ILE CB C 46 38.200 38.200 37.371 0.829 17768 5694 1 12 . 1 1 49 49 ILE H H 46 8.160 8.160 7.998 0.162 17768 5695 1 12 . 1 1 50 50 GLY N N 47 116.200 116.200 112.994 3.206 17768 5696 1 12 . 1 1 50 50 GLY CA C 47 44.900 44.900 44.740 0.160 17768 5697 1 12 . 1 1 50 50 GLY H H 47 8.100 8.100 8.813 -0.713 17768 5698 1 12 . 1 1 51 51 ASP N N 48 118.000 118.000 119.383 -1.383 17768 5699 1 12 . 1 1 51 51 ASP HA H 48 4.490 4.490 4.937 -0.447 17768 5700 1 12 . 1 1 51 51 ASP CA C 48 54.900 54.900 53.502 1.398 17768 5701 1 12 . 1 1 51 51 ASP CB C 48 42.500 42.500 43.670 -1.170 17768 5702 1 12 . 1 1 51 51 ASP H H 48 8.150 8.150 8.323 -0.173 17768 5703 1 12 . 1 1 52 52 GLN N N 49 118.000 118.000 124.562 -6.562 17768 5704 1 12 . 1 1 52 52 GLN HA H 49 4.910 4.910 4.601 0.309 17768 5705 1 12 . 1 1 52 52 GLN CA C 49 55.000 55.000 55.649 -0.649 17768 5706 1 12 . 1 1 52 52 GLN CB C 49 31.100 31.100 30.417 0.683 17768 5707 1 12 . 1 1 52 52 GLN H H 49 8.400 8.400 8.585 -0.185 17768 5708 1 12 . 1 1 53 53 SER N N 50 115.900 115.900 121.061 -5.161 17768 5709 1 12 . 1 1 53 53 SER CA C 50 58.200 58.200 58.342 -0.142 17768 5710 1 12 . 1 1 53 53 SER CB C 50 64.700 64.700 62.375 2.325 17768 5711 1 12 . 1 1 53 53 SER H H 50 8.770 8.770 9.021 -0.251 17768 5712 1 12 . 1 1 56 56 PRO HA H 53 4.300 4.300 4.630 -0.330 17768 5713 1 12 . 1 1 57 57 PHE N N 54 126.200 126.200 124.242 1.958 17768 5714 1 12 . 1 1 57 57 PHE HA H 54 4.860 4.860 4.651 0.209 17768 5715 1 12 . 1 1 57 57 PHE CA C 54 53.100 53.100 57.040 -3.940 17768 5716 1 12 . 1 1 57 57 PHE CB C 54 40.400 40.400 42.903 -2.503 17768 5717 1 12 . 1 1 57 57 PHE H H 54 8.620 8.620 8.414 0.206 17768 5718 1 12 . 1 1 59 59 THR HA H 56 4.910 4.910 4.547 0.363 17768 5719 1 12 . 1 1 60 60 LYS N N 57 123.900 123.900 128.793 -4.893 17768 5720 1 12 . 1 1 60 60 LYS HA H 57 4.670 4.670 4.479 0.191 17768 5721 1 12 . 1 1 60 60 LYS CA C 57 56.900 56.900 55.978 0.922 17768 5722 1 12 . 1 1 60 60 LYS CB C 57 31.400 31.400 31.645 -0.245 17768 5723 1 12 . 1 1 60 60 LYS H H 57 8.760 8.760 8.743 0.017 17768 5724 1 12 . 1 1 61 61 SER N N 58 113.900 113.900 118.806 -4.906 17768 5725 1 12 . 1 1 61 61 SER HA H 58 4.690 4.690 4.491 0.199 17768 5726 1 12 . 1 1 61 61 SER CA C 58 55.000 55.000 58.388 -3.388 17768 5727 1 12 . 1 1 61 61 SER CB C 58 63.000 63.000 62.458 0.542 17768 5728 1 12 . 1 1 61 61 SER H H 58 8.400 8.400 8.399 0.001 17768 5729 1 12 . 1 1 66 66 ASN N N 63 117.100 117.100 121.707 -4.607 17768 5730 1 12 . 1 1 66 66 ASN HA H 63 5.660 5.660 5.111 0.549 17768 5731 1 12 . 1 1 66 66 ASN CA C 63 53.100 53.100 52.675 0.425 17768 5732 1 12 . 1 1 66 66 ASN CB C 63 41.400 41.400 41.197 0.203 17768 5733 1 12 . 1 1 66 66 ASN H H 63 8.260 8.260 8.470 -0.210 17768 5734 1 12 . 1 1 67 67 ILE N N 64 120.300 120.300 121.136 -0.836 17768 5735 1 12 . 1 1 67 67 ILE HA H 64 4.620 4.620 4.447 0.173 17768 5736 1 12 . 1 1 67 67 ILE CA C 64 61.300 61.300 59.649 1.651 17768 5737 1 12 . 1 1 67 67 ILE CB C 64 43.200 43.200 38.632 4.568 17768 5738 1 12 . 1 1 67 67 ILE H H 64 8.910 8.910 9.001 -0.091 17768 5739 1 12 . 1 1 68 68 THR N N 65 124.100 124.100 119.594 4.506 17768 5740 1 12 . 1 1 68 68 THR HA H 65 5.490 5.490 4.695 0.795 17768 5741 1 12 . 1 1 68 68 THR CA C 65 61.900 61.900 60.989 0.911 17768 5742 1 12 . 1 1 68 68 THR CB C 65 70.200 70.200 70.188 0.012 17768 5743 1 12 . 1 1 68 68 THR H H 65 8.940 8.940 8.470 0.470 17768 5744 1 12 . 1 1 69 69 MET N N 66 126.700 126.700 126.192 0.508 17768 5745 1 12 . 1 1 69 69 MET HA H 66 5.050 5.050 4.897 0.153 17768 5746 1 12 . 1 1 69 69 MET CA C 66 55.100 55.100 55.413 -0.313 17768 5747 1 12 . 1 1 69 69 MET CB C 66 38.100 38.100 37.539 0.561 17768 5748 1 12 . 1 1 69 69 MET H H 66 9.200 9.200 9.243 -0.043 17768 5749 1 12 . 1 1 70 70 ASP N N 67 123.500 123.500 120.415 3.085 17768 5750 1 12 . 1 1 70 70 ASP HA H 67 5.410 5.410 5.385 0.025 17768 5751 1 12 . 1 1 70 70 ASP CA C 67 53.000 53.000 52.362 0.638 17768 5752 1 12 . 1 1 70 70 ASP CB C 67 43.500 43.500 45.620 -2.120 17768 5753 1 12 . 1 1 70 70 ASP H H 67 7.720 7.720 8.235 -0.515 17768 5754 1 12 . 1 1 71 71 PHE N N 68 116.900 116.900 118.812 -1.912 17768 5755 1 12 . 1 1 71 71 PHE HA H 68 4.830 4.830 5.481 -0.651 17768 5756 1 12 . 1 1 71 71 PHE CA C 68 57.000 57.000 53.839 3.161 17768 5757 1 12 . 1 1 71 71 PHE CB C 68 43.000 43.000 40.461 2.539 17768 5758 1 12 . 1 1 71 71 PHE H H 68 9.130 9.130 8.796 0.334 17768 5759 1 12 . 1 1 72 72 HIS N N 69 120.400 120.400 121.696 -1.296 17768 5760 1 12 . 1 1 72 72 HIS HA H 69 5.430 5.430 4.686 0.744 17768 5761 1 12 . 1 1 72 72 HIS CA C 69 55.200 55.200 54.760 0.440 17768 5762 1 12 . 1 1 72 72 HIS CB C 69 35.100 35.100 31.440 3.660 17768 5763 1 12 . 1 1 72 72 HIS H H 69 9.350 9.350 9.028 0.322 17768 5764 1 12 . 1 1 73 73 VAL N N 70 124.900 124.900 119.015 5.885 17768 5765 1 12 . 1 1 73 73 VAL HA H 70 4.440 4.440 4.491 -0.051 17768 5766 1 12 . 1 1 73 73 VAL CA C 70 62.000 62.000 60.490 1.510 17768 5767 1 12 . 1 1 73 73 VAL CB C 70 34.300 34.300 33.504 0.796 17768 5768 1 12 . 1 1 73 73 VAL H H 70 9.610 9.610 8.176 1.434 17768 5769 1 12 . 1 1 74 74 TRP N N 71 129.500 129.500 126.032 3.468 17768 5770 1 12 . 1 1 74 74 TRP HA H 71 4.940 4.940 5.152 -0.212 17768 5771 1 12 . 1 1 74 74 TRP CA C 71 55.800 55.800 55.474 0.326 17768 5772 1 12 . 1 1 74 74 TRP CB C 71 31.000 31.000 33.341 -2.341 17768 5773 1 12 . 1 1 74 74 TRP H H 71 8.790 8.790 8.974 -0.184 17768 5774 1 12 . 1 1 75 75 GLY CA C 72 44.400 44.400 44.056 0.344 17768 5775 1 12 . 1 1 76 76 GLY N N 73 105.500 105.500 109.831 -4.331 17768 5776 1 12 . 1 1 76 76 GLY CA C 73 44.800 44.800 44.003 0.797 17768 5777 1 12 . 1 1 76 76 GLY H H 73 8.710 8.710 8.324 0.386 17768 5778 1 12 . 1 1 77 77 THR N N 74 114.200 114.200 112.226 1.974 17768 5779 1 12 . 1 1 77 77 THR HA H 74 4.460 4.460 3.932 0.528 17768 5780 1 12 . 1 1 77 77 THR CA C 74 62.700 62.700 65.393 -2.693 17768 5781 1 12 . 1 1 77 77 THR CB C 74 70.000 70.000 68.369 1.631 17768 5782 1 12 . 1 1 77 77 THR H H 74 9.010 9.010 8.659 0.351 17768 5783 1 12 . 1 1 78 78 THR N N 75 110.800 110.800 113.487 -2.687 17768 5784 1 12 . 1 1 78 78 THR CA C 75 59.100 59.100 60.380 -1.280 17768 5785 1 12 . 1 1 78 78 THR H H 75 7.960 7.960 7.862 0.098 17768 5786 1 12 . 1 1 79 79 ARG CA C 76 60.300 60.300 58.813 1.487 17768 5787 1 12 . 1 1 79 79 ARG CB C 76 29.600 29.600 29.753 -0.152 17768 5788 1 12 . 1 1 80 80 ALA N N 77 120.500 120.500 121.556 -1.056 17768 5789 1 12 . 1 1 80 80 ALA HA H 77 4.020 4.020 4.205 -0.185 17768 5790 1 12 . 1 1 80 80 ALA CA C 77 55.400 55.400 54.068 1.332 17768 5791 1 12 . 1 1 80 80 ALA CB C 77 18.700 18.700 18.274 0.426 17768 5792 1 12 . 1 1 80 80 ALA H H 77 8.290 8.290 8.099 0.191 17768 5793 1 12 . 1 1 81 81 GLU N N 78 118.800 118.800 119.364 -0.564 17768 5794 1 12 . 1 1 81 81 GLU HA H 78 4.040 4.040 4.006 0.034 17768 5795 1 12 . 1 1 81 81 GLU CA C 78 59.700 59.700 59.712 -0.012 17768 5796 1 12 . 1 1 81 81 GLU CB C 78 30.500 30.500 29.457 1.043 17768 5797 1 12 . 1 1 81 81 GLU H H 78 7.930 7.930 8.007 -0.077 17768 5798 1 12 . 1 1 82 82 ALA N N 79 119.700 119.700 120.259 -0.559 17768 5799 1 12 . 1 1 82 82 ALA HA H 79 3.880 3.880 4.039 -0.159 17768 5800 1 12 . 1 1 82 82 ALA CA C 79 55.500 55.500 55.155 0.345 17768 5801 1 12 . 1 1 82 82 ALA CB C 79 18.400 18.400 18.251 0.149 17768 5802 1 12 . 1 1 82 82 ALA H H 79 7.470 7.470 8.297 -0.827 17768 5803 1 12 . 1 1 83 83 GLN N N 80 120.700 120.700 119.200 1.500 17768 5804 1 12 . 1 1 83 83 GLN HA H 80 3.830 3.830 4.135 -0.305 17768 5805 1 12 . 1 1 83 83 GLN CA C 80 59.200 59.200 58.767 0.433 17768 5806 1 12 . 1 1 83 83 GLN CB C 80 28.700 28.700 28.830 -0.130 17768 5807 1 12 . 1 1 83 83 GLN H H 80 8.690 8.690 8.090 0.600 17768 5808 1 12 . 1 1 84 84 ASP N N 81 123.100 123.100 121.501 1.599 17768 5809 1 12 . 1 1 84 84 ASP HA H 81 4.370 4.370 4.364 0.006 17768 5810 1 12 . 1 1 84 84 ASP CA C 81 58.500 58.500 57.886 0.614 17768 5811 1 12 . 1 1 84 84 ASP CB C 81 40.300 40.300 40.631 -0.331 17768 5812 1 12 . 1 1 84 84 ASP H H 81 8.480 8.480 8.439 0.041 17768 5813 1 12 . 1 1 85 85 ILE N N 82 119.300 119.300 116.566 2.734 17768 5814 1 12 . 1 1 85 85 ILE HA H 82 3.540 3.540 3.796 -0.256 17768 5815 1 12 . 1 1 85 85 ILE CA C 82 66.700 66.700 65.134 1.566 17768 5816 1 12 . 1 1 85 85 ILE CB C 82 38.500 38.500 37.797 0.703 17768 5817 1 12 . 1 1 85 85 ILE H H 82 8.340 8.340 8.357 -0.017 17768 5818 1 12 . 1 1 86 86 SER N N 83 114.800 114.800 117.104 -2.304 17768 5819 1 12 . 1 1 86 86 SER HA H 83 4.560 4.560 4.065 0.495 17768 5820 1 12 . 1 1 86 86 SER CA C 83 63.500 63.500 61.699 1.801 17768 5821 1 12 . 1 1 86 86 SER H H 83 7.880 7.880 7.896 -0.016 17768 5822 1 12 . 1 1 87 87 SER N N 84 117.400 117.400 118.902 -1.502 17768 5823 1 12 . 1 1 87 87 SER HA H 84 4.400 4.400 4.145 0.255 17768 5824 1 12 . 1 1 87 87 SER CA C 84 58.100 58.100 61.900 -3.800 17768 5825 1 12 . 1 1 87 87 SER H H 84 8.320 8.320 8.651 -0.331 17768 5826 1 12 . 1 1 88 88 ARG N N 85 121.100 121.100 120.822 0.278 17768 5827 1 12 . 1 1 88 88 ARG HA H 85 4.090 4.090 4.318 -0.228 17768 5828 1 12 . 1 1 88 88 ARG CA C 85 58.700 58.700 58.089 0.611 17768 5829 1 12 . 1 1 88 88 ARG H H 85 7.780 7.780 8.475 -0.695 17768 5830 1 12 . 1 1 89 89 VAL N N 86 121.200 121.200 121.783 -0.583 17768 5831 1 12 . 1 1 89 89 VAL HA H 86 3.360 3.360 3.570 -0.210 17768 5832 1 12 . 1 1 89 89 VAL CA C 86 67.500 67.500 66.885 0.615 17768 5833 1 12 . 1 1 89 89 VAL CB C 86 31.000 31.000 31.547 -0.547 17768 5834 1 12 . 1 1 89 89 VAL H H 86 8.190 8.190 7.983 0.207 17768 5835 1 12 . 1 1 90 90 LEU N N 87 117.500 117.500 119.943 -2.443 17768 5836 1 12 . 1 1 90 90 LEU HA H 87 3.690 3.690 3.828 -0.138 17768 5837 1 12 . 1 1 90 90 LEU CA C 87 58.300 58.300 58.803 -0.503 17768 5838 1 12 . 1 1 90 90 LEU CB C 87 41.300 41.300 41.343 -0.043 17768 5839 1 12 . 1 1 90 90 LEU H H 87 7.330 7.330 8.016 -0.686 17768 5840 1 12 . 1 1 91 91 GLU N N 88 118.500 118.500 119.153 -0.653 17768 5841 1 12 . 1 1 91 91 GLU HA H 88 3.620 3.620 3.925 -0.305 17768 5842 1 12 . 1 1 91 91 GLU CA C 88 59.100 59.100 58.969 0.131 17768 5843 1 12 . 1 1 91 91 GLU CB C 88 30.600 30.600 29.659 0.941 17768 5844 1 12 . 1 1 91 91 GLU H H 88 7.810 7.810 7.808 0.002 17768 5845 1 12 . 1 1 92 92 ALA N N 89 121.800 121.800 121.968 -0.168 17768 5846 1 12 . 1 1 92 92 ALA HA H 89 3.060 3.060 3.601 -0.541 17768 5847 1 12 . 1 1 92 92 ALA CA C 89 54.400 54.400 54.712 -0.312 17768 5848 1 12 . 1 1 92 92 ALA CB C 89 20.200 20.200 18.914 1.286 17768 5849 1 12 . 1 1 92 92 ALA H H 89 7.820 7.820 7.687 0.133 17768 5850 1 12 . 1 1 93 93 LEU N N 90 113.600 113.600 116.738 -3.138 17768 5851 1 12 . 1 1 93 93 LEU HA H 90 4.020 4.020 4.068 -0.048 17768 5852 1 12 . 1 1 93 93 LEU CA C 90 57.200 57.200 57.199 0.001 17768 5853 1 12 . 1 1 93 93 LEU CB C 90 43.700 43.700 41.780 1.920 17768 5854 1 12 . 1 1 93 93 LEU H H 90 7.570 7.570 8.456 -0.886 17768 5855 1 12 . 1 1 94 94 THR N N 91 102.400 102.400 107.819 -5.419 17768 5856 1 12 . 1 1 94 94 THR HA H 91 4.510 4.510 4.492 0.018 17768 5857 1 12 . 1 1 94 94 THR CA C 91 61.500 61.500 61.793 -0.293 17768 5858 1 12 . 1 1 94 94 THR CB C 91 71.300 71.300 68.931 2.369 17768 5859 1 12 . 1 1 94 94 THR H H 91 7.280 7.280 7.604 -0.324 17768 5860 1 12 . 1 1 95 95 TYR N N 92 123.600 123.600 123.913 -0.313 17768 5861 1 12 . 1 1 95 95 TYR HA H 92 4.330 4.330 4.518 -0.188 17768 5862 1 12 . 1 1 95 95 TYR CA C 92 59.700 59.700 59.059 0.641 17768 5863 1 12 . 1 1 95 95 TYR CB C 92 37.600 37.600 39.490 -1.890 17768 5864 1 12 . 1 1 95 95 TYR H H 92 7.900 7.900 8.328 -0.428 17768 5865 1 12 . 1 1 96 96 LYS N N 93 117.500 117.500 121.087 -3.587 17768 5866 1 12 . 1 1 96 96 LYS HA H 93 4.550 4.550 4.455 0.095 17768 5867 1 12 . 1 1 96 96 LYS CA C 93 53.700 53.700 52.445 1.255 17768 5868 1 12 . 1 1 96 96 LYS CB C 93 33.500 33.500 33.479 0.021 17768 5869 1 12 . 1 1 96 96 LYS H H 93 7.000 7.000 7.627 -0.627 17768 5870 1 12 . 1 1 97 97 PRO HA H 94 4.370 4.370 4.555 -0.185 17768 5871 1 12 . 1 1 97 97 PRO CA C 94 63.600 63.600 62.456 1.145 17768 5872 1 12 . 1 1 97 97 PRO CB C 94 32.700 32.700 32.817 -0.117 17768 5873 1 12 . 1 1 98 98 LEU N N 95 125.400 125.400 123.484 1.916 17768 5874 1 12 . 1 1 98 98 LEU HA H 95 4.620 4.620 4.663 -0.043 17768 5875 1 12 . 1 1 98 98 LEU CA C 95 53.800 53.800 54.369 -0.569 17768 5876 1 12 . 1 1 98 98 LEU CB C 95 43.600 43.600 41.683 1.917 17768 5877 1 12 . 1 1 98 98 LEU H H 95 8.380 8.380 8.631 -0.251 17768 5878 1 12 . 1 1 99 99 MET N N 96 123.100 123.100 122.835 0.265 17768 5879 1 12 . 1 1 99 99 MET HA H 96 5.480 5.480 5.307 0.173 17768 5880 1 12 . 1 1 99 99 MET CA C 96 55.200 55.200 54.688 0.512 17768 5881 1 12 . 1 1 99 99 MET CB C 96 37.200 37.200 37.071 0.130 17768 5882 1 12 . 1 1 99 99 MET H H 96 8.480 8.480 8.532 -0.052 17768 5883 1 12 . 1 1 100 100 PHE N N 97 122.900 122.900 125.354 -2.454 17768 5884 1 12 . 1 1 100 100 PHE HA H 97 4.390 4.390 5.030 -0.640 17768 5885 1 12 . 1 1 100 100 PHE CA C 97 60.300 60.300 56.970 3.330 17768 5886 1 12 . 1 1 100 100 PHE CB C 97 43.100 43.100 41.036 2.064 17768 5887 1 12 . 1 1 100 100 PHE H H 97 8.640 8.640 9.375 -0.735 17768 5888 1 12 . 1 1 101 101 GLU N N 98 125.300 125.300 125.599 -0.299 17768 5889 1 12 . 1 1 101 101 GLU HA H 98 3.430 3.430 3.736 -0.306 17768 5890 1 12 . 1 1 101 101 GLU CA C 98 58.200 58.200 57.012 1.188 17768 5891 1 12 . 1 1 101 101 GLU CB C 98 28.400 28.400 27.596 0.804 17768 5892 1 12 . 1 1 101 101 GLU H H 98 8.640 8.640 9.186 -0.546 17768 5893 1 12 . 1 1 102 102 GLY N N 99 107.100 107.100 103.822 3.278 17768 5894 1 12 . 1 1 102 102 GLY CA C 99 45.700 45.700 44.554 1.146 17768 5895 1 12 . 1 1 102 102 GLY H H 99 8.250 8.250 7.990 0.260 17768 5896 1 12 . 1 1 103 103 PHE N N 100 120.200 120.200 123.835 -3.635 17768 5897 1 12 . 1 1 103 103 PHE HA H 100 4.730 4.730 4.675 0.055 17768 5898 1 12 . 1 1 103 103 PHE CA C 100 57.900 57.900 56.135 1.765 17768 5899 1 12 . 1 1 103 103 PHE CB C 100 43.000 43.000 39.846 3.154 17768 5900 1 12 . 1 1 103 103 PHE H H 100 8.310 8.310 8.273 0.037 17768 5901 1 12 . 1 1 104 104 THR N N 101 116.100 116.100 123.033 -6.933 17768 5902 1 12 . 1 1 104 104 THR HA H 101 4.970 4.970 4.684 0.286 17768 5903 1 12 . 1 1 104 104 THR CA C 101 61.900 61.900 61.458 0.442 17768 5904 1 12 . 1 1 104 104 THR CB C 101 71.400 71.400 70.051 1.349 17768 5905 1 12 . 1 1 104 104 THR H H 101 8.250 8.250 8.033 0.217 17768 5906 1 12 . 1 1 105 105 PHE N N 102 123.200 123.200 123.580 -0.380 17768 5907 1 12 . 1 1 105 105 PHE HA H 102 5.610 5.610 4.689 0.921 17768 5908 1 12 . 1 1 105 105 PHE CA C 102 55.600 55.600 56.349 -0.749 17768 5909 1 12 . 1 1 105 105 PHE CB C 102 42.600 42.600 41.775 0.825 17768 5910 1 12 . 1 1 105 105 PHE H H 102 8.840 8.840 7.978 0.862 17768 5911 1 12 . 1 1 106 106 VAL N N 103 120.000 120.000 123.096 -3.096 17768 5912 1 12 . 1 1 106 106 VAL HA H 103 4.500 4.500 4.410 0.090 17768 5913 1 12 . 1 1 106 106 VAL CA C 103 61.200 61.200 61.205 -0.005 17768 5914 1 12 . 1 1 106 106 VAL CB C 103 35.200 35.200 34.456 0.744 17768 5915 1 12 . 1 1 106 106 VAL H H 103 8.460 8.460 8.344 0.116 17768 5916 1 12 . 1 1 107 107 ALA N N 104 130.400 130.400 130.718 -0.318 17768 5917 1 12 . 1 1 107 107 ALA HA H 104 3.840 3.840 4.521 -0.681 17768 5918 1 12 . 1 1 107 107 ALA CA C 104 52.400 52.400 51.114 1.286 17768 5919 1 12 . 1 1 107 107 ALA CB C 104 17.800 17.800 19.993 -2.193 17768 5920 1 12 . 1 1 107 107 ALA H H 104 9.210 9.210 8.662 0.548 17768 5921 1 12 . 1 1 108 108 LYS N N 105 127.100 127.100 124.952 2.148 17768 5922 1 12 . 1 1 108 108 LYS HA H 105 4.230 4.230 4.430 -0.200 17768 5923 1 12 . 1 1 108 108 LYS CA C 105 56.200 56.200 55.365 0.834 17768 5924 1 12 . 1 1 108 108 LYS H H 105 8.670 8.670 8.633 0.037 17768 5925 1 12 . 1 1 115 115 VAL HA H 112 4.500 4.500 4.288 0.212 17768 5926 1 12 . 1 1 115 115 VAL CA C 112 62.200 62.200 61.296 0.904 17768 5927 1 12 . 1 1 115 115 VAL CB C 112 33.500 33.500 32.961 0.539 17768 5928 1 12 . 1 1 116 116 ILE N N 113 125.200 125.200 126.777 -1.577 17768 5929 1 12 . 1 1 116 116 ILE HA H 113 4.520 4.520 4.340 0.180 17768 5930 1 12 . 1 1 116 116 ILE CA C 113 59.900 59.900 60.321 -0.420 17768 5931 1 12 . 1 1 116 116 ILE CB C 113 41.700 41.700 39.699 2.001 17768 5932 1 12 . 1 1 116 116 ILE H H 113 8.760 8.760 8.285 0.475 17768 5933 1 12 . 1 1 117 117 THR N N 114 119.000 119.000 119.915 -0.915 17768 5934 1 12 . 1 1 117 117 THR HA H 114 4.560 4.560 4.357 0.203 17768 5935 1 12 . 1 1 117 117 THR CA C 114 62.300 62.300 62.489 -0.188 17768 5936 1 12 . 1 1 117 117 THR CB C 114 69.400 69.400 69.410 -0.010 17768 5937 1 12 . 1 1 117 117 THR H H 114 8.380 8.380 8.259 0.121 17768 5938 1 12 . 1 1 118 118 ASP N N 115 126.200 126.200 126.610 -0.410 17768 5939 1 12 . 1 1 118 118 ASP HA H 115 4.650 4.650 4.828 -0.178 17768 5940 1 12 . 1 1 118 118 ASP CA C 115 54.500 54.500 53.686 0.814 17768 5941 1 12 . 1 1 118 118 ASP CB C 115 43.300 43.300 41.891 1.409 17768 5942 1 12 . 1 1 118 118 ASP H H 115 8.920 8.920 8.438 0.482 17768 5943 1 12 . 1 1 119 119 THR HA H 116 3.990 3.990 4.155 -0.165 17768 5944 1 12 . 1 1 119 119 THR CA C 116 64.800 64.800 64.039 0.761 17768 5945 1 12 . 1 1 119 119 THR CB C 116 69.200 69.200 69.137 0.063 17768 5946 1 12 . 1 1 120 120 ASP N N 117 120.500 120.500 120.273 0.227 17768 5947 1 12 . 1 1 120 120 ASP CA C 117 54.800 54.800 53.476 1.324 17768 5948 1 12 . 1 1 120 120 ASP CB C 117 39.700 39.700 41.048 -1.348 17768 5949 1 12 . 1 1 120 120 ASP H H 117 8.360 8.360 7.956 0.404 17768 5950 1 12 . 1 1 121 121 GLY N N 118 108.600 108.600 108.175 0.425 17768 5951 1 12 . 1 1 121 121 GLY CA C 118 45.800 45.800 45.014 0.786 17768 5952 1 12 . 1 1 121 121 GLY H H 118 8.310 8.310 7.668 0.642 17768 5953 1 12 . 1 1 122 122 VAL N N 119 118.600 118.600 119.331 -0.731 17768 5954 1 12 . 1 1 122 122 VAL HA H 119 4.200 4.200 4.158 0.042 17768 5955 1 12 . 1 1 122 122 VAL CA C 119 63.200 63.200 61.293 1.907 17768 5956 1 12 . 1 1 122 122 VAL CB C 119 36.000 36.000 32.939 3.061 17768 5957 1 12 . 1 1 122 122 VAL H H 119 8.500 8.500 7.738 0.762 17768 5958 1 12 . 1 1 123 123 THR N N 120 123.300 123.300 123.837 -0.537 17768 5959 1 12 . 1 1 123 123 THR HA H 120 4.030 4.030 4.208 -0.178 17768 5960 1 12 . 1 1 123 123 THR CA C 120 64.800 64.800 63.218 1.582 17768 5961 1 12 . 1 1 123 123 THR CB C 120 68.400 68.400 68.941 -0.541 17768 5962 1 12 . 1 1 123 123 THR H H 120 9.700 9.700 8.339 1.361 17768 5963 1 12 . 1 1 124 124 LYS N N 121 125.500 125.500 127.940 -2.440 17768 5964 1 12 . 1 1 124 124 LYS HA H 121 4.550 4.550 4.330 0.220 17768 5965 1 12 . 1 1 124 124 LYS CA C 121 54.300 54.300 55.385 -1.085 17768 5966 1 12 . 1 1 124 124 LYS H H 121 8.650 8.650 8.393 0.257 17768 5967 1 12 . 1 1 125 125 HIS N N 122 121.400 121.400 121.141 0.259 17768 5968 1 12 . 1 1 125 125 HIS HA H 122 5.080 5.080 4.938 0.142 17768 5969 1 12 . 1 1 125 125 HIS CA C 122 51.600 51.600 54.075 -2.475 17768 5970 1 12 . 1 1 125 125 HIS CB C 122 31.600 31.600 30.897 0.703 17768 5971 1 12 . 1 1 125 125 HIS H H 122 8.580 8.580 8.050 0.530 17768 5972 1 12 . 1 1 126 126 GLY N N 123 114.000 114.000 109.025 4.975 17768 5973 1 12 . 1 1 126 126 GLY CA C 123 44.200 44.200 44.179 0.021 17768 5974 1 12 . 1 1 126 126 GLY H H 123 10.010 10.010 8.421 1.589 17768 5975 1 12 . 1 1 127 127 ILE N N 124 124.000 124.000 123.111 0.889 17768 5976 1 12 . 1 1 127 127 ILE HA H 124 4.480 4.480 4.352 0.128 17768 5977 1 12 . 1 1 127 127 ILE CA C 124 60.700 60.700 59.925 0.775 17768 5978 1 12 . 1 1 127 127 ILE CB C 124 41.100 41.100 39.469 1.631 17768 5979 1 12 . 1 1 127 127 ILE H H 124 8.740 8.740 8.420 0.320 17768 5980 1 12 . 1 1 128 128 ILE N N 125 126.200 126.200 130.485 -4.285 17768 5981 1 12 . 1 1 128 128 ILE HA H 125 4.780 4.780 4.436 0.344 17768 5982 1 12 . 1 1 128 128 ILE CA C 125 60.100 60.100 60.068 0.032 17768 5983 1 12 . 1 1 128 128 ILE CB C 125 41.800 41.800 39.870 1.930 17768 5984 1 12 . 1 1 128 128 ILE H H 125 8.640 8.640 8.767 -0.127 17768 5985 1 12 . 1 1 129 129 LYS N N 126 126.300 126.300 128.593 -2.293 17768 5986 1 12 . 1 1 129 129 LYS HA H 126 5.410 5.410 4.949 0.461 17768 5987 1 12 . 1 1 129 129 LYS CA C 126 55.600 55.600 55.115 0.485 17768 5988 1 12 . 1 1 129 129 LYS CB C 126 36.100 36.100 34.759 1.341 17768 5989 1 12 . 1 1 129 129 LYS H H 126 8.990 8.990 8.475 0.515 17768 5990 1 12 . 1 1 130 130 VAL N N 127 126.300 126.300 124.018 2.282 17768 5991 1 12 . 1 1 130 130 VAL HA H 127 4.560 4.560 4.287 0.273 17768 5992 1 12 . 1 1 130 130 VAL CA C 127 61.100 61.100 60.172 0.928 17768 5993 1 12 . 1 1 130 130 VAL CB C 127 36.000 36.000 35.870 0.130 17768 5994 1 12 . 1 1 130 130 VAL H H 127 8.880 8.880 8.696 0.184 17768 5995 1 12 . 1 1 131 131 ARG N N 128 126.600 126.600 122.098 4.502 17768 5996 1 12 . 1 1 131 131 ARG HA H 128 4.960 4.960 5.110 -0.150 17768 5997 1 12 . 1 1 131 131 ARG CA C 128 55.600 55.600 54.230 1.370 17768 5998 1 12 . 1 1 131 131 ARG CB C 128 32.600 32.600 32.533 0.067 17768 5999 1 12 . 1 1 131 131 ARG H H 128 8.720 8.720 7.988 0.732 17768 6000 1 12 . 1 1 132 132 PHE N N 129 125.700 125.700 120.998 4.702 17768 6001 1 12 . 1 1 132 132 PHE HA H 129 5.610 5.610 5.393 0.217 17768 6002 1 12 . 1 1 132 132 PHE CA C 129 56.600 56.600 56.260 0.340 17768 6003 1 12 . 1 1 132 132 PHE CB C 129 42.400 42.400 42.792 -0.392 17768 6004 1 12 . 1 1 132 132 PHE H H 129 9.720 9.720 9.295 0.425 17768 6005 1 12 . 1 1 133 133 THR N N 130 114.700 114.700 116.749 -2.049 17768 6006 1 12 . 1 1 133 133 THR HA H 130 5.070 5.070 4.836 0.234 17768 6007 1 12 . 1 1 133 133 THR CA C 130 61.800 61.800 61.465 0.335 17768 6008 1 12 . 1 1 133 133 THR CB C 130 71.100 71.100 72.230 -1.130 17768 6009 1 12 . 1 1 133 133 THR H H 130 9.100 9.100 9.116 -0.016 17768 6010 1 12 . 1 1 134 134 ILE N N 131 123.000 123.000 122.654 0.346 17768 6011 1 12 . 1 1 134 134 ILE CA C 131 61.400 61.400 61.338 0.062 17768 6012 1 12 . 1 1 134 134 ILE H H 131 8.400 8.400 8.660 -0.260 17768 6013 1 13 . 1 1 6 6 TRP HA H 3 4.240 4.240 4.917 -0.677 17768 6014 1 13 . 1 1 6 6 TRP CB C 3 29.900 29.900 32.109 -2.209 17768 6015 1 13 . 1 1 8 8 LEU CA C 5 57.800 57.800 57.023 0.777 17768 6016 1 13 . 1 1 8 8 LEU CB C 5 39.700 39.700 41.497 -1.797 17768 6017 1 13 . 1 1 9 9 ALA N N 6 122.500 122.500 120.809 1.691 17768 6018 1 13 . 1 1 9 9 ALA HA H 6 2.980 2.980 3.159 -0.179 17768 6019 1 13 . 1 1 9 9 ALA CA C 6 54.700 54.700 55.029 -0.329 17768 6020 1 13 . 1 1 9 9 ALA CB C 6 18.800 18.800 18.395 0.405 17768 6021 1 13 . 1 1 9 9 ALA H H 6 8.150 8.150 7.661 0.489 17768 6022 1 13 . 1 1 10 10 SER N N 7 112.300 112.300 114.723 -2.423 17768 6023 1 13 . 1 1 10 10 SER HA H 7 3.660 3.660 4.198 -0.538 17768 6024 1 13 . 1 1 10 10 SER CA C 7 62.300 62.300 61.274 1.026 17768 6025 1 13 . 1 1 10 10 SER H H 7 7.910 7.910 8.007 -0.097 17768 6026 1 13 . 1 1 11 11 ARG N N 8 122.300 122.300 122.473 -0.173 17768 6027 1 13 . 1 1 11 11 ARG HA H 8 3.950 3.950 3.930 0.020 17768 6028 1 13 . 1 1 11 11 ARG CA C 8 58.600 58.600 58.008 0.592 17768 6029 1 13 . 1 1 11 11 ARG CB C 8 29.800 29.800 29.648 0.152 17768 6030 1 13 . 1 1 11 11 ARG H H 8 7.390 7.390 7.691 -0.301 17768 6031 1 13 . 1 1 12 12 ALA N N 9 121.500 121.500 122.307 -0.807 17768 6032 1 13 . 1 1 12 12 ALA HA H 9 3.870 3.870 3.933 -0.063 17768 6033 1 13 . 1 1 12 12 ALA CA C 9 55.000 55.000 54.559 0.441 17768 6034 1 13 . 1 1 12 12 ALA CB C 9 19.200 19.200 17.316 1.884 17768 6035 1 13 . 1 1 12 12 ALA H H 9 7.720 7.720 7.646 0.074 17768 6036 1 13 . 1 1 13 13 LEU N N 10 119.000 119.000 117.723 1.277 17768 6037 1 13 . 1 1 13 13 LEU HA H 10 2.910 2.910 3.855 -0.945 17768 6038 1 13 . 1 1 13 13 LEU CA C 10 57.600 57.600 57.068 0.532 17768 6039 1 13 . 1 1 13 13 LEU CB C 10 40.000 40.000 39.062 0.938 17768 6040 1 13 . 1 1 13 13 LEU H H 10 7.940 7.940 7.278 0.662 17768 6041 1 13 . 1 1 14 14 GLN N N 11 119.300 119.300 119.806 -0.506 17768 6042 1 13 . 1 1 14 14 GLN HA H 11 3.350 3.350 4.024 -0.674 17768 6043 1 13 . 1 1 14 14 GLN CA C 11 60.700 60.700 58.464 2.236 17768 6044 1 13 . 1 1 14 14 GLN CB C 11 28.000 28.000 27.939 0.061 17768 6045 1 13 . 1 1 14 14 GLN H H 11 7.390 7.390 8.264 -0.874 17768 6046 1 13 . 1 1 15 15 LYS N N 12 116.200 116.200 120.617 -4.417 17768 6047 1 13 . 1 1 15 15 LYS HA H 12 3.620 3.620 4.057 -0.437 17768 6048 1 13 . 1 1 15 15 LYS CA C 12 58.300 58.300 58.855 -0.555 17768 6049 1 13 . 1 1 15 15 LYS CB C 12 31.800 31.800 32.073 -0.273 17768 6050 1 13 . 1 1 15 15 LYS H H 12 7.470 7.470 7.465 0.005 17768 6051 1 13 . 1 1 16 16 ALA N N 13 121.700 121.700 120.845 0.855 17768 6052 1 13 . 1 1 16 16 ALA HA H 13 4.170 4.170 4.220 -0.050 17768 6053 1 13 . 1 1 16 16 ALA CA C 13 55.400 55.400 55.068 0.332 17768 6054 1 13 . 1 1 16 16 ALA CB C 13 19.600 19.600 18.290 1.310 17768 6055 1 13 . 1 1 16 16 ALA H H 13 8.560 8.560 7.844 0.716 17768 6056 1 13 . 1 1 17 17 THR N N 14 108.700 108.700 116.540 -7.840 17768 6057 1 13 . 1 1 17 17 THR HA H 14 3.650 3.650 4.140 -0.490 17768 6058 1 13 . 1 1 17 17 THR CA C 14 66.500 66.500 67.050 -0.550 17768 6059 1 13 . 1 1 17 17 THR CB C 14 69.300 69.300 68.915 0.385 17768 6060 1 13 . 1 1 17 17 THR H H 14 8.210 8.210 7.735 0.475 17768 6061 1 13 . 1 1 18 18 VAL N N 15 122.600 122.600 118.327 4.273 17768 6062 1 13 . 1 1 18 18 VAL HA H 15 3.400 3.400 3.807 -0.407 17768 6063 1 13 . 1 1 18 18 VAL CA C 15 68.400 68.400 65.693 2.707 17768 6064 1 13 . 1 1 18 18 VAL CB C 15 31.500 31.500 30.171 1.329 17768 6065 1 13 . 1 1 18 18 VAL H H 15 7.570 7.570 8.503 -0.933 17768 6066 1 13 . 1 1 19 19 GLU N N 16 117.400 117.400 121.337 -3.937 17768 6067 1 13 . 1 1 19 19 GLU HA H 16 4.170 4.170 4.030 0.140 17768 6068 1 13 . 1 1 19 19 GLU CA C 16 59.700 59.700 59.797 -0.097 17768 6069 1 13 . 1 1 19 19 GLU CB C 16 29.200 29.200 29.475 -0.275 17768 6070 1 13 . 1 1 19 19 GLU H H 16 7.560 7.560 8.230 -0.670 17768 6071 1 13 . 1 1 20 20 ASN N N 17 120.900 120.900 119.125 1.775 17768 6072 1 13 . 1 1 20 20 ASN HA H 17 4.230 4.230 4.724 -0.494 17768 6073 1 13 . 1 1 20 20 ASN CA C 17 57.200 57.200 56.178 1.022 17768 6074 1 13 . 1 1 20 20 ASN CB C 17 37.900 37.900 37.741 0.159 17768 6075 1 13 . 1 1 20 20 ASN H H 17 8.150 8.150 8.260 -0.110 17768 6076 1 13 . 1 1 21 21 LEU N N 18 119.500 119.500 120.095 -0.595 17768 6077 1 13 . 1 1 21 21 LEU HA H 18 3.920 3.920 4.155 -0.235 17768 6078 1 13 . 1 1 21 21 LEU CA C 18 60.100 60.100 58.192 1.908 17768 6079 1 13 . 1 1 21 21 LEU CB C 18 42.600 42.600 41.929 0.671 17768 6080 1 13 . 1 1 21 21 LEU H H 18 8.500 8.500 8.239 0.261 17768 6081 1 13 . 1 1 22 22 GLU N N 19 112.100 112.100 114.627 -2.527 17768 6082 1 13 . 1 1 22 22 GLU HA H 19 4.600 4.600 4.205 0.395 17768 6083 1 13 . 1 1 22 22 GLU CA C 19 58.700 58.700 57.887 0.813 17768 6084 1 13 . 1 1 22 22 GLU CB C 19 30.200 30.200 30.036 0.164 17768 6085 1 13 . 1 1 22 22 GLU H H 19 8.450 8.450 8.156 0.294 17768 6086 1 13 . 1 1 23 23 SER N N 20 110.300 110.300 114.744 -4.444 17768 6087 1 13 . 1 1 23 23 SER HA H 20 4.490 4.490 4.461 0.029 17768 6088 1 13 . 1 1 23 23 SER CA C 20 58.600 58.600 59.838 -1.238 17768 6089 1 13 . 1 1 23 23 SER H H 20 7.570 7.570 8.128 -0.558 17768 6090 1 13 . 1 1 24 24 TYR N N 21 125.300 125.300 124.558 0.742 17768 6091 1 13 . 1 1 24 24 TYR HA H 21 4.580 4.580 3.822 0.758 17768 6092 1 13 . 1 1 24 24 TYR CA C 21 57.700 57.700 56.450 1.250 17768 6093 1 13 . 1 1 24 24 TYR CB C 21 37.400 37.400 37.743 -0.343 17768 6094 1 13 . 1 1 24 24 TYR H H 21 7.560 7.560 7.985 -0.425 17768 6095 1 13 . 1 1 25 25 GLN N N 22 130.000 130.000 127.387 2.613 17768 6096 1 13 . 1 1 25 25 GLN HA H 22 3.850 3.850 3.855 -0.005 17768 6097 1 13 . 1 1 25 25 GLN CA C 22 60.800 60.800 59.423 1.377 17768 6098 1 13 . 1 1 25 25 GLN CB C 22 26.300 26.300 25.870 0.430 17768 6099 1 13 . 1 1 25 25 GLN H H 22 8.710 8.710 8.216 0.494 17768 6100 1 13 . 1 1 26 26 PRO HA H 23 4.010 4.010 4.139 -0.129 17768 6101 1 13 . 1 1 27 27 LEU N N 24 112.400 112.400 116.473 -4.073 17768 6102 1 13 . 1 1 27 27 LEU HA H 24 4.210 4.210 4.201 0.009 17768 6103 1 13 . 1 1 27 27 LEU CA C 24 57.300 57.300 56.966 0.334 17768 6104 1 13 . 1 1 27 27 LEU CB C 24 43.100 43.100 42.620 0.479 17768 6105 1 13 . 1 1 27 27 LEU H H 24 6.720 6.720 7.644 -0.924 17768 6106 1 13 . 1 1 28 28 MET N N 25 116.900 116.900 114.958 1.942 17768 6107 1 13 . 1 1 28 28 MET HA H 25 4.510 4.510 4.207 0.303 17768 6108 1 13 . 1 1 28 28 MET CA C 25 55.900 55.900 58.548 -2.648 17768 6109 1 13 . 1 1 28 28 MET CB C 25 29.100 29.100 32.409 -3.309 17768 6110 1 13 . 1 1 28 28 MET H H 25 7.620 7.620 7.340 0.280 17768 6111 1 13 . 1 1 29 29 GLU N N 26 116.100 116.100 117.778 -1.678 17768 6112 1 13 . 1 1 29 29 GLU HA H 26 4.140 4.140 4.287 -0.147 17768 6113 1 13 . 1 1 29 29 GLU CA C 26 58.400 58.400 57.248 1.152 17768 6114 1 13 . 1 1 29 29 GLU CB C 26 30.300 30.300 29.809 0.491 17768 6115 1 13 . 1 1 29 29 GLU H H 26 8.060 8.060 8.254 -0.194 17768 6116 1 13 . 1 1 30 30 MET N N 27 115.100 115.100 118.007 -2.907 17768 6117 1 13 . 1 1 30 30 MET HA H 27 4.450 4.450 4.533 -0.083 17768 6118 1 13 . 1 1 30 30 MET CA C 27 57.000 57.000 55.521 1.479 17768 6119 1 13 . 1 1 30 30 MET CB C 27 36.500 36.500 34.567 1.933 17768 6120 1 13 . 1 1 30 30 MET H H 27 7.920 7.920 7.497 0.423 17768 6121 1 13 . 1 1 31 31 VAL N N 28 107.100 107.100 118.560 -11.460 17768 6122 1 13 . 1 1 31 31 VAL HA H 28 4.710 4.710 4.590 0.120 17768 6123 1 13 . 1 1 31 31 VAL CA C 28 58.600 58.600 59.969 -1.369 17768 6124 1 13 . 1 1 31 31 VAL CB C 28 36.500 36.500 33.967 2.533 17768 6125 1 13 . 1 1 31 31 VAL H H 28 7.180 7.180 7.926 -0.746 17768 6126 1 13 . 1 1 32 32 ASN N N 29 115.300 115.300 122.971 -7.671 17768 6127 1 13 . 1 1 32 32 ASN HA H 29 4.700 4.700 4.882 -0.182 17768 6128 1 13 . 1 1 32 32 ASN CA C 29 55.800 55.800 54.050 1.750 17768 6129 1 13 . 1 1 32 32 ASN CB C 29 40.400 40.400 39.656 0.744 17768 6130 1 13 . 1 1 32 32 ASN H H 29 8.670 8.670 8.907 -0.237 17768 6131 1 13 . 1 1 33 33 GLN N N 30 108.900 108.900 118.056 -9.156 17768 6132 1 13 . 1 1 33 33 GLN HA H 30 4.620 4.620 4.587 0.033 17768 6133 1 13 . 1 1 33 33 GLN CA C 30 55.600 55.600 55.062 0.538 17768 6134 1 13 . 1 1 33 33 GLN CB C 30 30.400 30.400 29.546 0.854 17768 6135 1 13 . 1 1 33 33 GLN H H 30 7.190 7.190 8.097 -0.907 17768 6136 1 13 . 1 1 34 34 VAL N N 31 122.000 122.000 121.177 0.823 17768 6137 1 13 . 1 1 34 34 VAL HA H 31 4.910 4.910 4.824 0.086 17768 6138 1 13 . 1 1 34 34 VAL CA C 31 62.600 62.600 61.910 0.690 17768 6139 1 13 . 1 1 34 34 VAL CB C 31 33.800 33.800 31.381 2.420 17768 6140 1 13 . 1 1 34 34 VAL H H 31 8.860 8.860 7.869 0.991 17768 6141 1 13 . 1 1 35 35 THR N N 32 119.200 119.200 124.136 -4.936 17768 6142 1 13 . 1 1 35 35 THR HA H 32 4.900 4.900 4.732 0.168 17768 6143 1 13 . 1 1 35 35 THR CA C 32 59.100 59.100 60.816 -1.716 17768 6144 1 13 . 1 1 35 35 THR CB C 32 70.100 70.100 71.072 -0.972 17768 6145 1 13 . 1 1 35 35 THR H H 32 8.910 8.910 8.795 0.115 17768 6146 1 13 . 1 1 36 36 GLU H H 33 8.200 8.200 8.781 -0.581 17768 6147 1 13 . 1 1 38 38 PRO HA H 35 4.120 4.120 4.629 -0.509 17768 6148 1 13 . 1 1 39 39 GLY N N 36 111.100 111.100 106.224 4.876 17768 6149 1 13 . 1 1 39 39 GLY CA C 36 44.700 44.700 45.687 -0.987 17768 6150 1 13 . 1 1 39 39 GLY H H 36 8.570 8.570 8.284 0.286 17768 6151 1 13 . 1 1 40 40 LYS HA H 37 3.820 3.820 3.930 -0.110 17768 6152 1 13 . 1 1 40 40 LYS CA C 37 58.800 58.800 57.700 1.100 17768 6153 1 13 . 1 1 40 40 LYS CB C 37 32.600 32.600 32.211 0.390 17768 6154 1 13 . 1 1 40 40 LYS H H 37 7.070 7.070 8.534 -1.464 17768 6155 1 13 . 1 1 41 41 ASP N N 38 116.100 116.100 116.458 -0.358 17768 6156 1 13 . 1 1 41 41 ASP HA H 38 4.570 4.570 4.667 -0.097 17768 6157 1 13 . 1 1 41 41 ASP CA C 38 53.500 53.500 54.078 -0.578 17768 6158 1 13 . 1 1 41 41 ASP CB C 38 40.800 40.800 40.142 0.658 17768 6159 1 13 . 1 1 41 41 ASP H H 38 8.250 8.250 8.255 -0.005 17768 6160 1 13 . 1 1 42 42 ASP N N 39 123.300 123.300 122.535 0.765 17768 6161 1 13 . 1 1 42 42 ASP HA H 39 4.450 4.450 4.855 -0.405 17768 6162 1 13 . 1 1 42 42 ASP CA C 39 53.500 53.500 52.804 0.696 17768 6163 1 13 . 1 1 42 42 ASP CB C 39 39.300 39.300 40.726 -1.426 17768 6164 1 13 . 1 1 42 42 ASP H H 39 7.070 7.070 7.552 -0.482 17768 6165 1 13 . 1 1 43 43 PRO HA H 40 4.300 4.300 4.458 -0.158 17768 6166 1 13 . 1 1 43 43 PRO CA C 40 62.500 62.500 63.108 -0.608 17768 6167 1 13 . 1 1 43 43 PRO CB C 40 32.100 32.100 32.307 -0.207 17768 6168 1 13 . 1 1 44 44 TYR N N 41 122.700 122.700 120.848 1.852 17768 6169 1 13 . 1 1 44 44 TYR HA H 41 4.600 4.600 5.003 -0.403 17768 6170 1 13 . 1 1 44 44 TYR CA C 41 55.100 55.100 55.573 -0.473 17768 6171 1 13 . 1 1 44 44 TYR CB C 41 37.500 37.500 38.944 -1.444 17768 6172 1 13 . 1 1 44 44 TYR H H 41 8.200 8.200 8.508 -0.308 17768 6173 1 13 . 1 1 45 45 PRO HA H 42 5.600 5.600 5.276 0.324 17768 6174 1 13 . 1 1 45 45 PRO CA C 42 62.500 62.500 62.617 -0.117 17768 6175 1 13 . 1 1 45 45 PRO CB C 42 36.100 36.100 33.581 2.519 17768 6176 1 13 . 1 1 46 46 TYR N N 43 113.000 113.000 116.545 -3.545 17768 6177 1 13 . 1 1 46 46 TYR HA H 43 5.160 5.160 4.828 0.332 17768 6178 1 13 . 1 1 46 46 TYR CA C 43 57.700 57.700 56.864 0.836 17768 6179 1 13 . 1 1 46 46 TYR CB C 43 40.900 40.900 40.020 0.880 17768 6180 1 13 . 1 1 46 46 TYR H H 43 8.640 8.640 8.379 0.261 17768 6181 1 13 . 1 1 47 47 VAL N N 44 118.300 118.300 120.100 -1.800 17768 6182 1 13 . 1 1 47 47 VAL HA H 44 5.500 5.500 4.763 0.737 17768 6183 1 13 . 1 1 47 47 VAL CA C 44 60.800 60.800 59.446 1.354 17768 6184 1 13 . 1 1 47 47 VAL CB C 44 35.300 35.300 35.901 -0.601 17768 6185 1 13 . 1 1 47 47 VAL H H 44 8.210 8.210 8.168 0.042 17768 6186 1 13 . 1 1 48 48 VAL N N 45 127.100 127.100 129.031 -1.931 17768 6187 1 13 . 1 1 48 48 VAL HA H 45 5.510 5.510 5.086 0.424 17768 6188 1 13 . 1 1 48 48 VAL CA C 45 59.700 59.700 60.433 -0.733 17768 6189 1 13 . 1 1 48 48 VAL CB C 45 35.300 35.300 35.493 -0.193 17768 6190 1 13 . 1 1 48 48 VAL H H 45 9.960 9.960 8.848 1.112 17768 6191 1 13 . 1 1 49 49 ILE N N 46 126.500 126.500 126.556 -0.056 17768 6192 1 13 . 1 1 49 49 ILE HA H 46 3.990 3.990 5.124 -1.134 17768 6193 1 13 . 1 1 49 49 ILE CA C 46 60.900 60.900 59.728 1.172 17768 6194 1 13 . 1 1 49 49 ILE CB C 46 38.200 38.200 39.497 -1.297 17768 6195 1 13 . 1 1 49 49 ILE H H 46 8.160 8.160 8.312 -0.152 17768 6196 1 13 . 1 1 50 50 GLY N N 47 116.200 116.200 112.544 3.656 17768 6197 1 13 . 1 1 50 50 GLY CA C 47 44.900 44.900 45.986 -1.086 17768 6198 1 13 . 1 1 50 50 GLY H H 47 8.100 8.100 9.046 -0.946 17768 6199 1 13 . 1 1 51 51 ASP N N 48 118.000 118.000 117.940 0.060 17768 6200 1 13 . 1 1 51 51 ASP HA H 48 4.490 4.490 4.723 -0.233 17768 6201 1 13 . 1 1 51 51 ASP CA C 48 54.900 54.900 52.905 1.995 17768 6202 1 13 . 1 1 51 51 ASP CB C 48 42.500 42.500 44.233 -1.734 17768 6203 1 13 . 1 1 51 51 ASP H H 48 8.150 8.150 8.372 -0.222 17768 6204 1 13 . 1 1 52 52 GLN N N 49 118.000 118.000 119.912 -1.912 17768 6205 1 13 . 1 1 52 52 GLN HA H 49 4.910 4.910 4.522 0.388 17768 6206 1 13 . 1 1 52 52 GLN CA C 49 55.000 55.000 55.627 -0.626 17768 6207 1 13 . 1 1 52 52 GLN CB C 49 31.100 31.100 29.003 2.097 17768 6208 1 13 . 1 1 52 52 GLN H H 49 8.400 8.400 8.319 0.081 17768 6209 1 13 . 1 1 53 53 SER N N 50 115.900 115.900 117.913 -2.013 17768 6210 1 13 . 1 1 53 53 SER CA C 50 58.200 58.200 58.729 -0.529 17768 6211 1 13 . 1 1 53 53 SER CB C 50 64.700 64.700 62.099 2.601 17768 6212 1 13 . 1 1 53 53 SER H H 50 8.770 8.770 8.803 -0.033 17768 6213 1 13 . 1 1 56 56 PRO HA H 53 4.300 4.300 4.494 -0.194 17768 6214 1 13 . 1 1 57 57 PHE N N 54 126.200 126.200 118.384 7.816 17768 6215 1 13 . 1 1 57 57 PHE HA H 54 4.860 4.860 4.779 0.081 17768 6216 1 13 . 1 1 57 57 PHE CA C 54 53.100 53.100 56.255 -3.155 17768 6217 1 13 . 1 1 57 57 PHE CB C 54 40.400 40.400 40.813 -0.413 17768 6218 1 13 . 1 1 57 57 PHE H H 54 8.620 8.620 7.538 1.082 17768 6219 1 13 . 1 1 59 59 THR HA H 56 4.910 4.910 4.642 0.268 17768 6220 1 13 . 1 1 60 60 LYS N N 57 123.900 123.900 124.496 -0.596 17768 6221 1 13 . 1 1 60 60 LYS HA H 57 4.670 4.670 4.158 0.512 17768 6222 1 13 . 1 1 60 60 LYS CA C 57 56.900 56.900 56.998 -0.098 17768 6223 1 13 . 1 1 60 60 LYS CB C 57 31.400 31.400 31.211 0.189 17768 6224 1 13 . 1 1 60 60 LYS H H 57 8.760 8.760 8.880 -0.120 17768 6225 1 13 . 1 1 61 61 SER N N 58 113.900 113.900 114.339 -0.439 17768 6226 1 13 . 1 1 61 61 SER HA H 58 4.690 4.690 4.543 0.147 17768 6227 1 13 . 1 1 61 61 SER CA C 58 55.000 55.000 58.619 -3.619 17768 6228 1 13 . 1 1 61 61 SER CB C 58 63.000 63.000 63.858 -0.857 17768 6229 1 13 . 1 1 61 61 SER H H 58 8.400 8.400 8.387 0.013 17768 6230 1 13 . 1 1 66 66 ASN N N 63 117.100 117.100 116.444 0.656 17768 6231 1 13 . 1 1 66 66 ASN HA H 63 5.660 5.660 5.127 0.533 17768 6232 1 13 . 1 1 66 66 ASN CA C 63 53.100 53.100 53.428 -0.328 17768 6233 1 13 . 1 1 66 66 ASN CB C 63 41.400 41.400 42.581 -1.181 17768 6234 1 13 . 1 1 66 66 ASN H H 63 8.260 8.260 7.631 0.629 17768 6235 1 13 . 1 1 67 67 ILE N N 64 120.300 120.300 119.567 0.733 17768 6236 1 13 . 1 1 67 67 ILE HA H 64 4.620 4.620 4.642 -0.022 17768 6237 1 13 . 1 1 67 67 ILE CA C 64 61.300 61.300 60.706 0.594 17768 6238 1 13 . 1 1 67 67 ILE CB C 64 43.200 43.200 41.325 1.875 17768 6239 1 13 . 1 1 67 67 ILE H H 64 8.910 8.910 8.312 0.598 17768 6240 1 13 . 1 1 68 68 THR N N 65 124.100 124.100 126.058 -1.958 17768 6241 1 13 . 1 1 68 68 THR HA H 65 5.490 5.490 4.763 0.727 17768 6242 1 13 . 1 1 68 68 THR CA C 65 61.900 61.900 61.633 0.267 17768 6243 1 13 . 1 1 68 68 THR CB C 65 70.200 70.200 70.485 -0.285 17768 6244 1 13 . 1 1 68 68 THR H H 65 8.940 8.940 8.353 0.587 17768 6245 1 13 . 1 1 69 69 MET N N 66 126.700 126.700 124.916 1.784 17768 6246 1 13 . 1 1 69 69 MET HA H 66 5.050 5.050 4.774 0.276 17768 6247 1 13 . 1 1 69 69 MET CA C 66 55.100 55.100 54.284 0.816 17768 6248 1 13 . 1 1 69 69 MET CB C 66 38.100 38.100 37.634 0.466 17768 6249 1 13 . 1 1 69 69 MET H H 66 9.200 9.200 8.840 0.360 17768 6250 1 13 . 1 1 70 70 ASP N N 67 123.500 123.500 120.561 2.939 17768 6251 1 13 . 1 1 70 70 ASP HA H 67 5.410 5.410 5.040 0.370 17768 6252 1 13 . 1 1 70 70 ASP CA C 67 53.000 53.000 52.910 0.090 17768 6253 1 13 . 1 1 70 70 ASP CB C 67 43.500 43.500 45.368 -1.868 17768 6254 1 13 . 1 1 70 70 ASP H H 67 7.720 7.720 8.202 -0.482 17768 6255 1 13 . 1 1 71 71 PHE N N 68 116.900 116.900 121.123 -4.223 17768 6256 1 13 . 1 1 71 71 PHE HA H 68 4.830 4.830 4.836 -0.006 17768 6257 1 13 . 1 1 71 71 PHE CA C 68 57.000 57.000 56.065 0.935 17768 6258 1 13 . 1 1 71 71 PHE CB C 68 43.000 43.000 40.905 2.095 17768 6259 1 13 . 1 1 71 71 PHE H H 68 9.130 9.130 8.663 0.467 17768 6260 1 13 . 1 1 72 72 HIS N N 69 120.400 120.400 121.631 -1.231 17768 6261 1 13 . 1 1 72 72 HIS HA H 69 5.430 5.430 5.310 0.120 17768 6262 1 13 . 1 1 72 72 HIS CA C 69 55.200 55.200 54.076 1.124 17768 6263 1 13 . 1 1 72 72 HIS CB C 69 35.100 35.100 31.341 3.759 17768 6264 1 13 . 1 1 72 72 HIS H H 69 9.350 9.350 9.398 -0.048 17768 6265 1 13 . 1 1 73 73 VAL N N 70 124.900 124.900 121.647 3.253 17768 6266 1 13 . 1 1 73 73 VAL HA H 70 4.440 4.440 4.452 -0.012 17768 6267 1 13 . 1 1 73 73 VAL CA C 70 62.000 62.000 60.349 1.651 17768 6268 1 13 . 1 1 73 73 VAL CB C 70 34.300 34.300 34.330 -0.030 17768 6269 1 13 . 1 1 73 73 VAL H H 70 9.610 9.610 8.865 0.745 17768 6270 1 13 . 1 1 74 74 TRP N N 71 129.500 129.500 125.704 3.796 17768 6271 1 13 . 1 1 74 74 TRP HA H 71 4.940 4.940 5.186 -0.246 17768 6272 1 13 . 1 1 74 74 TRP CA C 71 55.800 55.800 55.735 0.065 17768 6273 1 13 . 1 1 74 74 TRP CB C 71 31.000 31.000 32.233 -1.233 17768 6274 1 13 . 1 1 74 74 TRP H H 71 8.790 8.790 8.842 -0.052 17768 6275 1 13 . 1 1 75 75 GLY CA C 72 44.400 44.400 43.992 0.408 17768 6276 1 13 . 1 1 76 76 GLY N N 73 105.500 105.500 106.491 -0.991 17768 6277 1 13 . 1 1 76 76 GLY CA C 73 44.800 44.800 45.166 -0.366 17768 6278 1 13 . 1 1 76 76 GLY H H 73 8.710 8.710 8.090 0.620 17768 6279 1 13 . 1 1 77 77 THR N N 74 114.200 114.200 114.636 -0.436 17768 6280 1 13 . 1 1 77 77 THR HA H 74 4.460 4.460 4.294 0.166 17768 6281 1 13 . 1 1 77 77 THR CA C 74 62.700 62.700 63.026 -0.326 17768 6282 1 13 . 1 1 77 77 THR CB C 74 70.000 70.000 68.925 1.075 17768 6283 1 13 . 1 1 77 77 THR H H 74 9.010 9.010 8.600 0.410 17768 6284 1 13 . 1 1 78 78 THR N N 75 110.800 110.800 116.143 -5.343 17768 6285 1 13 . 1 1 78 78 THR CA C 75 59.100 59.100 61.143 -2.043 17768 6286 1 13 . 1 1 78 78 THR H H 75 7.960 7.960 7.625 0.335 17768 6287 1 13 . 1 1 79 79 ARG CA C 76 60.300 60.300 58.831 1.469 17768 6288 1 13 . 1 1 79 79 ARG CB C 76 29.600 29.600 29.742 -0.142 17768 6289 1 13 . 1 1 80 80 ALA N N 77 120.500 120.500 121.762 -1.262 17768 6290 1 13 . 1 1 80 80 ALA HA H 77 4.020 4.020 4.136 -0.116 17768 6291 1 13 . 1 1 80 80 ALA CA C 77 55.400 55.400 54.999 0.401 17768 6292 1 13 . 1 1 80 80 ALA CB C 77 18.700 18.700 18.410 0.290 17768 6293 1 13 . 1 1 80 80 ALA H H 77 8.290 8.290 8.468 -0.178 17768 6294 1 13 . 1 1 81 81 GLU N N 78 118.800 118.800 118.044 0.756 17768 6295 1 13 . 1 1 81 81 GLU HA H 78 4.040 4.040 4.046 -0.006 17768 6296 1 13 . 1 1 81 81 GLU CA C 78 59.700 59.700 58.790 0.910 17768 6297 1 13 . 1 1 81 81 GLU CB C 78 30.500 30.500 29.064 1.436 17768 6298 1 13 . 1 1 81 81 GLU H H 78 7.930 7.930 7.802 0.128 17768 6299 1 13 . 1 1 82 82 ALA N N 79 119.700 119.700 121.747 -2.047 17768 6300 1 13 . 1 1 82 82 ALA HA H 79 3.880 3.880 3.993 -0.113 17768 6301 1 13 . 1 1 82 82 ALA CA C 79 55.500 55.500 55.425 0.075 17768 6302 1 13 . 1 1 82 82 ALA CB C 79 18.400 18.400 18.324 0.076 17768 6303 1 13 . 1 1 82 82 ALA H H 79 7.470 7.470 7.904 -0.434 17768 6304 1 13 . 1 1 83 83 GLN N N 80 120.700 120.700 118.583 2.117 17768 6305 1 13 . 1 1 83 83 GLN HA H 80 3.830 3.830 4.020 -0.190 17768 6306 1 13 . 1 1 83 83 GLN CA C 80 59.200 59.200 59.237 -0.037 17768 6307 1 13 . 1 1 83 83 GLN CB C 80 28.700 28.700 28.707 -0.007 17768 6308 1 13 . 1 1 83 83 GLN H H 80 8.690 8.690 7.817 0.873 17768 6309 1 13 . 1 1 84 84 ASP N N 81 123.100 123.100 121.053 2.047 17768 6310 1 13 . 1 1 84 84 ASP HA H 81 4.370 4.370 4.401 -0.031 17768 6311 1 13 . 1 1 84 84 ASP CA C 81 58.500 58.500 57.818 0.682 17768 6312 1 13 . 1 1 84 84 ASP CB C 81 40.300 40.300 40.909 -0.609 17768 6313 1 13 . 1 1 84 84 ASP H H 81 8.480 8.480 7.687 0.793 17768 6314 1 13 . 1 1 85 85 ILE N N 82 119.300 119.300 116.930 2.370 17768 6315 1 13 . 1 1 85 85 ILE HA H 82 3.540 3.540 3.822 -0.282 17768 6316 1 13 . 1 1 85 85 ILE CA C 82 66.700 66.700 65.217 1.483 17768 6317 1 13 . 1 1 85 85 ILE CB C 82 38.500 38.500 37.710 0.790 17768 6318 1 13 . 1 1 85 85 ILE H H 82 8.340 8.340 8.503 -0.163 17768 6319 1 13 . 1 1 86 86 SER N N 83 114.800 114.800 117.658 -2.858 17768 6320 1 13 . 1 1 86 86 SER HA H 83 4.560 4.560 4.120 0.440 17768 6321 1 13 . 1 1 86 86 SER CA C 83 63.500 63.500 62.318 1.182 17768 6322 1 13 . 1 1 86 86 SER H H 83 7.880 7.880 7.927 -0.047 17768 6323 1 13 . 1 1 87 87 SER N N 84 117.400 117.400 118.287 -0.887 17768 6324 1 13 . 1 1 87 87 SER HA H 84 4.400 4.400 4.124 0.276 17768 6325 1 13 . 1 1 87 87 SER CA C 84 58.100 58.100 62.229 -4.129 17768 6326 1 13 . 1 1 87 87 SER H H 84 8.320 8.320 7.906 0.414 17768 6327 1 13 . 1 1 88 88 ARG N N 85 121.100 121.100 121.659 -0.559 17768 6328 1 13 . 1 1 88 88 ARG HA H 85 4.090 4.090 4.224 -0.134 17768 6329 1 13 . 1 1 88 88 ARG CA C 85 58.700 58.700 59.135 -0.435 17768 6330 1 13 . 1 1 88 88 ARG H H 85 7.780 7.780 7.903 -0.123 17768 6331 1 13 . 1 1 89 89 VAL N N 86 121.200 121.200 117.647 3.553 17768 6332 1 13 . 1 1 89 89 VAL HA H 86 3.360 3.360 3.569 -0.209 17768 6333 1 13 . 1 1 89 89 VAL CA C 86 67.500 67.500 65.463 2.037 17768 6334 1 13 . 1 1 89 89 VAL CB C 86 31.000 31.000 31.503 -0.503 17768 6335 1 13 . 1 1 89 89 VAL H H 86 8.190 8.190 7.924 0.266 17768 6336 1 13 . 1 1 90 90 LEU N N 87 117.500 117.500 121.698 -4.198 17768 6337 1 13 . 1 1 90 90 LEU HA H 87 3.690 3.690 3.936 -0.246 17768 6338 1 13 . 1 1 90 90 LEU CA C 87 58.300 58.300 57.792 0.508 17768 6339 1 13 . 1 1 90 90 LEU CB C 87 41.300 41.300 41.297 0.003 17768 6340 1 13 . 1 1 90 90 LEU H H 87 7.330 7.330 7.960 -0.630 17768 6341 1 13 . 1 1 91 91 GLU N N 88 118.500 118.500 119.658 -1.158 17768 6342 1 13 . 1 1 91 91 GLU HA H 88 3.620 3.620 3.921 -0.301 17768 6343 1 13 . 1 1 91 91 GLU CA C 88 59.100 59.100 58.961 0.140 17768 6344 1 13 . 1 1 91 91 GLU CB C 88 30.600 30.600 29.640 0.960 17768 6345 1 13 . 1 1 91 91 GLU H H 88 7.810 7.810 8.319 -0.509 17768 6346 1 13 . 1 1 92 92 ALA N N 89 121.800 121.800 121.486 0.314 17768 6347 1 13 . 1 1 92 92 ALA HA H 89 3.060 3.060 3.502 -0.442 17768 6348 1 13 . 1 1 92 92 ALA CA C 89 54.400 54.400 54.695 -0.295 17768 6349 1 13 . 1 1 92 92 ALA CB C 89 20.200 20.200 18.718 1.482 17768 6350 1 13 . 1 1 92 92 ALA H H 89 7.820 7.820 7.762 0.058 17768 6351 1 13 . 1 1 93 93 LEU N N 90 113.600 113.600 118.426 -4.826 17768 6352 1 13 . 1 1 93 93 LEU HA H 90 4.020 4.020 4.216 -0.196 17768 6353 1 13 . 1 1 93 93 LEU CA C 90 57.200 57.200 57.404 -0.204 17768 6354 1 13 . 1 1 93 93 LEU CB C 90 43.700 43.700 42.273 1.427 17768 6355 1 13 . 1 1 93 93 LEU H H 90 7.570 7.570 7.717 -0.147 17768 6356 1 13 . 1 1 94 94 THR N N 91 102.400 102.400 112.093 -9.693 17768 6357 1 13 . 1 1 94 94 THR HA H 91 4.510 4.510 4.387 0.123 17768 6358 1 13 . 1 1 94 94 THR CA C 91 61.500 61.500 63.363 -1.863 17768 6359 1 13 . 1 1 94 94 THR CB C 91 71.300 71.300 68.441 2.859 17768 6360 1 13 . 1 1 94 94 THR H H 91 7.280 7.280 7.727 -0.447 17768 6361 1 13 . 1 1 95 95 TYR N N 92 123.600 123.600 124.408 -0.808 17768 6362 1 13 . 1 1 95 95 TYR HA H 92 4.330 4.330 4.383 -0.053 17768 6363 1 13 . 1 1 95 95 TYR CA C 92 59.700 59.700 59.314 0.386 17768 6364 1 13 . 1 1 95 95 TYR CB C 92 37.600 37.600 39.365 -1.765 17768 6365 1 13 . 1 1 95 95 TYR H H 92 7.900 7.900 7.837 0.063 17768 6366 1 13 . 1 1 96 96 LYS N N 93 117.500 117.500 119.748 -2.248 17768 6367 1 13 . 1 1 96 96 LYS HA H 93 4.550 4.550 4.564 -0.014 17768 6368 1 13 . 1 1 96 96 LYS CA C 93 53.700 53.700 52.629 1.071 17768 6369 1 13 . 1 1 96 96 LYS CB C 93 33.500 33.500 33.334 0.166 17768 6370 1 13 . 1 1 96 96 LYS H H 93 7.000 7.000 7.481 -0.481 17768 6371 1 13 . 1 1 97 97 PRO HA H 94 4.370 4.370 4.665 -0.295 17768 6372 1 13 . 1 1 97 97 PRO CA C 94 63.600 63.600 62.061 1.539 17768 6373 1 13 . 1 1 97 97 PRO CB C 94 32.700 32.700 32.889 -0.188 17768 6374 1 13 . 1 1 98 98 LEU N N 95 125.400 125.400 121.688 3.712 17768 6375 1 13 . 1 1 98 98 LEU HA H 95 4.620 4.620 4.342 0.278 17768 6376 1 13 . 1 1 98 98 LEU CA C 95 53.800 53.800 54.998 -1.198 17768 6377 1 13 . 1 1 98 98 LEU CB C 95 43.600 43.600 40.738 2.862 17768 6378 1 13 . 1 1 98 98 LEU H H 95 8.380 8.380 8.595 -0.215 17768 6379 1 13 . 1 1 99 99 MET N N 96 123.100 123.100 123.529 -0.429 17768 6380 1 13 . 1 1 99 99 MET HA H 96 5.480 5.480 5.390 0.090 17768 6381 1 13 . 1 1 99 99 MET CA C 96 55.200 55.200 54.620 0.580 17768 6382 1 13 . 1 1 99 99 MET CB C 96 37.200 37.200 36.876 0.324 17768 6383 1 13 . 1 1 99 99 MET H H 96 8.480 8.480 8.419 0.061 17768 6384 1 13 . 1 1 100 100 PHE N N 97 122.900 122.900 125.887 -2.987 17768 6385 1 13 . 1 1 100 100 PHE HA H 97 4.390 4.390 4.924 -0.534 17768 6386 1 13 . 1 1 100 100 PHE CA C 97 60.300 60.300 57.763 2.537 17768 6387 1 13 . 1 1 100 100 PHE CB C 97 43.100 43.100 41.649 1.451 17768 6388 1 13 . 1 1 100 100 PHE H H 97 8.640 8.640 9.291 -0.651 17768 6389 1 13 . 1 1 101 101 GLU N N 98 125.300 125.300 125.934 -0.634 17768 6390 1 13 . 1 1 101 101 GLU HA H 98 3.430 3.430 3.590 -0.160 17768 6391 1 13 . 1 1 101 101 GLU CA C 98 58.200 58.200 56.613 1.587 17768 6392 1 13 . 1 1 101 101 GLU CB C 98 28.400 28.400 27.159 1.241 17768 6393 1 13 . 1 1 101 101 GLU H H 98 8.640 8.640 8.889 -0.249 17768 6394 1 13 . 1 1 102 102 GLY N N 99 107.100 107.100 102.548 4.552 17768 6395 1 13 . 1 1 102 102 GLY CA C 99 45.700 45.700 44.801 0.899 17768 6396 1 13 . 1 1 102 102 GLY H H 99 8.250 8.250 7.928 0.322 17768 6397 1 13 . 1 1 103 103 PHE N N 100 120.200 120.200 122.791 -2.591 17768 6398 1 13 . 1 1 103 103 PHE HA H 100 4.730 4.730 4.594 0.136 17768 6399 1 13 . 1 1 103 103 PHE CA C 100 57.900 57.900 55.573 2.327 17768 6400 1 13 . 1 1 103 103 PHE CB C 100 43.000 43.000 39.023 3.977 17768 6401 1 13 . 1 1 103 103 PHE H H 100 8.310 8.310 7.494 0.816 17768 6402 1 13 . 1 1 104 104 THR N N 101 116.100 116.100 113.242 2.858 17768 6403 1 13 . 1 1 104 104 THR HA H 101 4.970 4.970 4.964 0.006 17768 6404 1 13 . 1 1 104 104 THR CA C 101 61.900 61.900 60.255 1.645 17768 6405 1 13 . 1 1 104 104 THR CB C 101 71.400 71.400 71.013 0.387 17768 6406 1 13 . 1 1 104 104 THR H H 101 8.250 8.250 8.324 -0.074 17768 6407 1 13 . 1 1 105 105 PHE N N 102 123.200 123.200 121.649 1.551 17768 6408 1 13 . 1 1 105 105 PHE HA H 102 5.610 5.610 5.246 0.364 17768 6409 1 13 . 1 1 105 105 PHE CA C 102 55.600 55.600 56.718 -1.118 17768 6410 1 13 . 1 1 105 105 PHE CB C 102 42.600 42.600 40.825 1.776 17768 6411 1 13 . 1 1 105 105 PHE H H 102 8.840 8.840 8.027 0.812 17768 6412 1 13 . 1 1 106 106 VAL N N 103 120.000 120.000 125.506 -5.506 17768 6413 1 13 . 1 1 106 106 VAL HA H 103 4.500 4.500 4.479 0.021 17768 6414 1 13 . 1 1 106 106 VAL CA C 103 61.200 61.200 60.931 0.269 17768 6415 1 13 . 1 1 106 106 VAL CB C 103 35.200 35.200 33.883 1.317 17768 6416 1 13 . 1 1 106 106 VAL H H 103 8.460 8.460 8.686 -0.226 17768 6417 1 13 . 1 1 107 107 ALA N N 104 130.400 130.400 130.942 -0.542 17768 6418 1 13 . 1 1 107 107 ALA HA H 104 3.840 3.840 4.303 -0.463 17768 6419 1 13 . 1 1 107 107 ALA CA C 104 52.400 52.400 51.321 1.079 17768 6420 1 13 . 1 1 107 107 ALA CB C 104 17.800 17.800 19.862 -2.062 17768 6421 1 13 . 1 1 107 107 ALA H H 104 9.210 9.210 8.609 0.601 17768 6422 1 13 . 1 1 108 108 LYS N N 105 127.100 127.100 124.439 2.661 17768 6423 1 13 . 1 1 108 108 LYS HA H 105 4.230 4.230 4.533 -0.303 17768 6424 1 13 . 1 1 108 108 LYS CA C 105 56.200 56.200 55.407 0.793 17768 6425 1 13 . 1 1 108 108 LYS H H 105 8.670 8.670 8.615 0.055 17768 6426 1 13 . 1 1 115 115 VAL HA H 112 4.500 4.500 4.449 0.051 17768 6427 1 13 . 1 1 115 115 VAL CA C 112 62.200 62.200 61.309 0.891 17768 6428 1 13 . 1 1 115 115 VAL CB C 112 33.500 33.500 33.359 0.141 17768 6429 1 13 . 1 1 116 116 ILE N N 113 125.200 125.200 129.297 -4.097 17768 6430 1 13 . 1 1 116 116 ILE HA H 113 4.520 4.520 4.432 0.088 17768 6431 1 13 . 1 1 116 116 ILE CA C 113 59.900 59.900 60.735 -0.835 17768 6432 1 13 . 1 1 116 116 ILE CB C 113 41.700 41.700 38.818 2.882 17768 6433 1 13 . 1 1 116 116 ILE H H 113 8.760 8.760 8.431 0.329 17768 6434 1 13 . 1 1 117 117 THR N N 114 119.000 119.000 122.481 -3.481 17768 6435 1 13 . 1 1 117 117 THR HA H 114 4.560 4.560 4.629 -0.069 17768 6436 1 13 . 1 1 117 117 THR CA C 114 62.300 62.300 61.924 0.376 17768 6437 1 13 . 1 1 117 117 THR CB C 114 69.400 69.400 69.444 -0.044 17768 6438 1 13 . 1 1 117 117 THR H H 114 8.380 8.380 8.301 0.079 17768 6439 1 13 . 1 1 118 118 ASP N N 115 126.200 126.200 125.778 0.422 17768 6440 1 13 . 1 1 118 118 ASP HA H 115 4.650 4.650 4.873 -0.223 17768 6441 1 13 . 1 1 118 118 ASP CA C 115 54.500 54.500 53.287 1.213 17768 6442 1 13 . 1 1 118 118 ASP CB C 115 43.300 43.300 43.202 0.098 17768 6443 1 13 . 1 1 118 118 ASP H H 115 8.920 8.920 8.404 0.516 17768 6444 1 13 . 1 1 119 119 THR HA H 116 3.990 3.990 4.130 -0.140 17768 6445 1 13 . 1 1 119 119 THR CA C 116 64.800 64.800 64.858 -0.058 17768 6446 1 13 . 1 1 119 119 THR CB C 116 69.200 69.200 68.917 0.283 17768 6447 1 13 . 1 1 120 120 ASP N N 117 120.500 120.500 119.575 0.925 17768 6448 1 13 . 1 1 120 120 ASP CA C 117 54.800 54.800 54.008 0.792 17768 6449 1 13 . 1 1 120 120 ASP CB C 117 39.700 39.700 41.189 -1.489 17768 6450 1 13 . 1 1 120 120 ASP H H 117 8.360 8.360 8.108 0.252 17768 6451 1 13 . 1 1 121 121 GLY N N 118 108.600 108.600 108.176 0.424 17768 6452 1 13 . 1 1 121 121 GLY CA C 118 45.800 45.800 45.515 0.285 17768 6453 1 13 . 1 1 121 121 GLY H H 118 8.310 8.310 7.949 0.361 17768 6454 1 13 . 1 1 122 122 VAL N N 119 118.600 118.600 117.775 0.825 17768 6455 1 13 . 1 1 122 122 VAL HA H 119 4.200 4.200 4.509 -0.309 17768 6456 1 13 . 1 1 122 122 VAL CA C 119 63.200 63.200 60.854 2.346 17768 6457 1 13 . 1 1 122 122 VAL CB C 119 36.000 36.000 32.478 3.522 17768 6458 1 13 . 1 1 122 122 VAL H H 119 8.500 8.500 7.669 0.831 17768 6459 1 13 . 1 1 123 123 THR N N 120 123.300 123.300 120.102 3.198 17768 6460 1 13 . 1 1 123 123 THR HA H 120 4.030 4.030 4.435 -0.405 17768 6461 1 13 . 1 1 123 123 THR CA C 120 64.800 64.800 62.072 2.728 17768 6462 1 13 . 1 1 123 123 THR CB C 120 68.400 68.400 69.995 -1.595 17768 6463 1 13 . 1 1 123 123 THR H H 120 9.700 9.700 8.317 1.383 17768 6464 1 13 . 1 1 124 124 LYS N N 121 125.500 125.500 127.054 -1.554 17768 6465 1 13 . 1 1 124 124 LYS HA H 121 4.550 4.550 4.671 -0.121 17768 6466 1 13 . 1 1 124 124 LYS CA C 121 54.300 54.300 55.041 -0.741 17768 6467 1 13 . 1 1 124 124 LYS H H 121 8.650 8.650 8.612 0.038 17768 6468 1 13 . 1 1 125 125 HIS N N 122 121.400 121.400 121.340 0.060 17768 6469 1 13 . 1 1 125 125 HIS HA H 122 5.080 5.080 5.263 -0.183 17768 6470 1 13 . 1 1 125 125 HIS CA C 122 51.600 51.600 54.170 -2.570 17768 6471 1 13 . 1 1 125 125 HIS CB C 122 31.600 31.600 33.159 -1.559 17768 6472 1 13 . 1 1 125 125 HIS H H 122 8.580 8.580 8.482 0.098 17768 6473 1 13 . 1 1 126 126 GLY N N 123 114.000 114.000 109.188 4.812 17768 6474 1 13 . 1 1 126 126 GLY CA C 123 44.200 44.200 43.871 0.329 17768 6475 1 13 . 1 1 126 126 GLY H H 123 10.010 10.010 8.930 1.080 17768 6476 1 13 . 1 1 127 127 ILE N N 124 124.000 124.000 127.562 -3.562 17768 6477 1 13 . 1 1 127 127 ILE HA H 124 4.480 4.480 4.793 -0.313 17768 6478 1 13 . 1 1 127 127 ILE CA C 124 60.700 60.700 59.168 1.532 17768 6479 1 13 . 1 1 127 127 ILE CB C 124 41.100 41.100 39.102 1.998 17768 6480 1 13 . 1 1 127 127 ILE H H 124 8.740 8.740 8.253 0.487 17768 6481 1 13 . 1 1 128 128 ILE N N 125 126.200 126.200 130.290 -4.090 17768 6482 1 13 . 1 1 128 128 ILE HA H 125 4.780 4.780 4.375 0.405 17768 6483 1 13 . 1 1 128 128 ILE CA C 125 60.100 60.100 60.090 0.010 17768 6484 1 13 . 1 1 128 128 ILE CB C 125 41.800 41.800 39.849 1.951 17768 6485 1 13 . 1 1 128 128 ILE H H 125 8.640 8.640 9.078 -0.438 17768 6486 1 13 . 1 1 129 129 LYS N N 126 126.300 126.300 127.964 -1.664 17768 6487 1 13 . 1 1 129 129 LYS HA H 126 5.410 5.410 4.874 0.536 17768 6488 1 13 . 1 1 129 129 LYS CA C 126 55.600 55.600 54.962 0.638 17768 6489 1 13 . 1 1 129 129 LYS CB C 126 36.100 36.100 33.968 2.132 17768 6490 1 13 . 1 1 129 129 LYS H H 126 8.990 8.990 8.444 0.546 17768 6491 1 13 . 1 1 130 130 VAL N N 127 126.300 126.300 115.330 10.970 17768 6492 1 13 . 1 1 130 130 VAL HA H 127 4.560 4.560 4.438 0.122 17768 6493 1 13 . 1 1 130 130 VAL CA C 127 61.100 61.100 60.038 1.062 17768 6494 1 13 . 1 1 130 130 VAL CB C 127 36.000 36.000 35.270 0.730 17768 6495 1 13 . 1 1 130 130 VAL H H 127 8.880 8.880 8.598 0.282 17768 6496 1 13 . 1 1 131 131 ARG N N 128 126.600 126.600 121.814 4.786 17768 6497 1 13 . 1 1 131 131 ARG HA H 128 4.960 4.960 5.011 -0.051 17768 6498 1 13 . 1 1 131 131 ARG CA C 128 55.600 55.600 54.466 1.134 17768 6499 1 13 . 1 1 131 131 ARG CB C 128 32.600 32.600 34.047 -1.447 17768 6500 1 13 . 1 1 131 131 ARG H H 128 8.720 8.720 7.767 0.953 17768 6501 1 13 . 1 1 132 132 PHE N N 129 125.700 125.700 123.572 2.128 17768 6502 1 13 . 1 1 132 132 PHE HA H 129 5.610 5.610 5.687 -0.077 17768 6503 1 13 . 1 1 132 132 PHE CA C 129 56.600 56.600 56.536 0.064 17768 6504 1 13 . 1 1 132 132 PHE CB C 129 42.400 42.400 43.776 -1.376 17768 6505 1 13 . 1 1 132 132 PHE H H 129 9.720 9.720 9.235 0.485 17768 6506 1 13 . 1 1 133 133 THR N N 130 114.700 114.700 117.049 -2.349 17768 6507 1 13 . 1 1 133 133 THR HA H 130 5.070 5.070 4.904 0.166 17768 6508 1 13 . 1 1 133 133 THR CA C 130 61.800 61.800 61.163 0.636 17768 6509 1 13 . 1 1 133 133 THR CB C 130 71.100 71.100 71.574 -0.474 17768 6510 1 13 . 1 1 133 133 THR H H 130 9.100 9.100 8.898 0.202 17768 6511 1 13 . 1 1 134 134 ILE N N 131 123.000 123.000 121.024 1.976 17768 6512 1 13 . 1 1 134 134 ILE CA C 131 61.400 61.400 59.765 1.635 17768 6513 1 13 . 1 1 134 134 ILE H H 131 8.400 8.400 8.599 -0.199 17768 6514 1 14 . 1 1 6 6 TRP HA H 3 4.240 4.240 4.898 -0.658 17768 6515 1 14 . 1 1 6 6 TRP CB C 3 29.900 29.900 31.283 -1.383 17768 6516 1 14 . 1 1 8 8 LEU CA C 5 57.800 57.800 56.294 1.506 17768 6517 1 14 . 1 1 8 8 LEU CB C 5 39.700 39.700 41.192 -1.492 17768 6518 1 14 . 1 1 9 9 ALA N N 6 122.500 122.500 121.937 0.563 17768 6519 1 14 . 1 1 9 9 ALA HA H 6 2.980 2.980 4.051 -1.071 17768 6520 1 14 . 1 1 9 9 ALA CA C 6 54.700 54.700 55.331 -0.631 17768 6521 1 14 . 1 1 9 9 ALA CB C 6 18.800 18.800 18.239 0.561 17768 6522 1 14 . 1 1 9 9 ALA H H 6 8.150 8.150 7.784 0.366 17768 6523 1 14 . 1 1 10 10 SER N N 7 112.300 112.300 113.908 -1.608 17768 6524 1 14 . 1 1 10 10 SER HA H 7 3.660 3.660 4.145 -0.485 17768 6525 1 14 . 1 1 10 10 SER CA C 7 62.300 62.300 61.244 1.056 17768 6526 1 14 . 1 1 10 10 SER H H 7 7.910 7.910 7.760 0.150 17768 6527 1 14 . 1 1 11 11 ARG N N 8 122.300 122.300 118.307 3.993 17768 6528 1 14 . 1 1 11 11 ARG HA H 8 3.950 3.950 4.061 -0.111 17768 6529 1 14 . 1 1 11 11 ARG CA C 8 58.600 58.600 58.045 0.555 17768 6530 1 14 . 1 1 11 11 ARG CB C 8 29.800 29.800 30.062 -0.262 17768 6531 1 14 . 1 1 11 11 ARG H H 8 7.390 7.390 7.619 -0.229 17768 6532 1 14 . 1 1 12 12 ALA N N 9 121.500 121.500 123.139 -1.639 17768 6533 1 14 . 1 1 12 12 ALA HA H 9 3.870 3.870 3.843 0.027 17768 6534 1 14 . 1 1 12 12 ALA CA C 9 55.000 55.000 54.178 0.822 17768 6535 1 14 . 1 1 12 12 ALA CB C 9 19.200 19.200 17.270 1.930 17768 6536 1 14 . 1 1 12 12 ALA H H 9 7.720 7.720 8.601 -0.881 17768 6537 1 14 . 1 1 13 13 LEU N N 10 119.000 119.000 119.147 -0.147 17768 6538 1 14 . 1 1 13 13 LEU HA H 10 2.910 2.910 4.073 -1.163 17768 6539 1 14 . 1 1 13 13 LEU CA C 10 57.600 57.600 57.549 0.051 17768 6540 1 14 . 1 1 13 13 LEU CB C 10 40.000 40.000 41.373 -1.373 17768 6541 1 14 . 1 1 13 13 LEU H H 10 7.940 7.940 7.495 0.445 17768 6542 1 14 . 1 1 14 14 GLN N N 11 119.300 119.300 119.028 0.272 17768 6543 1 14 . 1 1 14 14 GLN HA H 11 3.350 3.350 3.895 -0.545 17768 6544 1 14 . 1 1 14 14 GLN CA C 11 60.700 60.700 57.827 2.873 17768 6545 1 14 . 1 1 14 14 GLN CB C 11 28.000 28.000 27.452 0.548 17768 6546 1 14 . 1 1 14 14 GLN H H 11 7.390 7.390 8.219 -0.829 17768 6547 1 14 . 1 1 15 15 LYS N N 12 116.200 116.200 120.046 -3.846 17768 6548 1 14 . 1 1 15 15 LYS HA H 12 3.620 3.620 4.077 -0.457 17768 6549 1 14 . 1 1 15 15 LYS CA C 12 58.300 58.300 58.379 -0.079 17768 6550 1 14 . 1 1 15 15 LYS CB C 12 31.800 31.800 31.213 0.587 17768 6551 1 14 . 1 1 15 15 LYS H H 12 7.470 7.470 7.636 -0.166 17768 6552 1 14 . 1 1 16 16 ALA N N 13 121.700 121.700 122.990 -1.290 17768 6553 1 14 . 1 1 16 16 ALA HA H 13 4.170 4.170 4.269 -0.099 17768 6554 1 14 . 1 1 16 16 ALA CA C 13 55.400 55.400 55.206 0.194 17768 6555 1 14 . 1 1 16 16 ALA CB C 13 19.600 19.600 18.496 1.104 17768 6556 1 14 . 1 1 16 16 ALA H H 13 8.560 8.560 7.686 0.874 17768 6557 1 14 . 1 1 17 17 THR N N 14 108.700 108.700 116.080 -7.380 17768 6558 1 14 . 1 1 17 17 THR HA H 14 3.650 3.650 4.068 -0.418 17768 6559 1 14 . 1 1 17 17 THR CA C 14 66.500 66.500 66.864 -0.364 17768 6560 1 14 . 1 1 17 17 THR CB C 14 69.300 69.300 68.754 0.546 17768 6561 1 14 . 1 1 17 17 THR H H 14 8.210 8.210 8.370 -0.160 17768 6562 1 14 . 1 1 18 18 VAL N N 15 122.600 122.600 122.039 0.561 17768 6563 1 14 . 1 1 18 18 VAL HA H 15 3.400 3.400 3.931 -0.531 17768 6564 1 14 . 1 1 18 18 VAL CA C 15 68.400 68.400 66.153 2.247 17768 6565 1 14 . 1 1 18 18 VAL CB C 15 31.500 31.500 31.407 0.093 17768 6566 1 14 . 1 1 18 18 VAL H H 15 7.570 7.570 8.320 -0.750 17768 6567 1 14 . 1 1 19 19 GLU N N 16 117.400 117.400 120.608 -3.208 17768 6568 1 14 . 1 1 19 19 GLU HA H 16 4.170 4.170 4.094 0.076 17768 6569 1 14 . 1 1 19 19 GLU CA C 16 59.700 59.700 59.438 0.262 17768 6570 1 14 . 1 1 19 19 GLU CB C 16 29.200 29.200 29.364 -0.164 17768 6571 1 14 . 1 1 19 19 GLU H H 16 7.560 7.560 8.109 -0.549 17768 6572 1 14 . 1 1 20 20 ASN N N 17 120.900 120.900 119.087 1.813 17768 6573 1 14 . 1 1 20 20 ASN HA H 17 4.230 4.230 4.557 -0.327 17768 6574 1 14 . 1 1 20 20 ASN CA C 17 57.200 57.200 56.518 0.682 17768 6575 1 14 . 1 1 20 20 ASN CB C 17 37.900 37.900 38.439 -0.539 17768 6576 1 14 . 1 1 20 20 ASN H H 17 8.150 8.150 8.295 -0.145 17768 6577 1 14 . 1 1 21 21 LEU N N 18 119.500 119.500 119.492 0.008 17768 6578 1 14 . 1 1 21 21 LEU HA H 18 3.920 3.920 4.168 -0.248 17768 6579 1 14 . 1 1 21 21 LEU CA C 18 60.100 60.100 58.051 2.049 17768 6580 1 14 . 1 1 21 21 LEU CB C 18 42.600 42.600 41.896 0.704 17768 6581 1 14 . 1 1 21 21 LEU H H 18 8.500 8.500 8.030 0.470 17768 6582 1 14 . 1 1 22 22 GLU N N 19 112.100 112.100 116.170 -4.070 17768 6583 1 14 . 1 1 22 22 GLU HA H 19 4.600 4.600 4.088 0.512 17768 6584 1 14 . 1 1 22 22 GLU CA C 19 58.700 58.700 58.495 0.205 17768 6585 1 14 . 1 1 22 22 GLU CB C 19 30.200 30.200 29.560 0.640 17768 6586 1 14 . 1 1 22 22 GLU H H 19 8.450 8.450 7.872 0.578 17768 6587 1 14 . 1 1 23 23 SER N N 20 110.300 110.300 114.879 -4.579 17768 6588 1 14 . 1 1 23 23 SER HA H 20 4.490 4.490 4.412 0.078 17768 6589 1 14 . 1 1 23 23 SER CA C 20 58.600 58.600 59.617 -1.017 17768 6590 1 14 . 1 1 23 23 SER H H 20 7.570 7.570 7.827 -0.257 17768 6591 1 14 . 1 1 24 24 TYR N N 21 125.300 125.300 124.751 0.549 17768 6592 1 14 . 1 1 24 24 TYR HA H 21 4.580 4.580 3.828 0.752 17768 6593 1 14 . 1 1 24 24 TYR CA C 21 57.700 57.700 56.168 1.532 17768 6594 1 14 . 1 1 24 24 TYR CB C 21 37.400 37.400 37.421 -0.021 17768 6595 1 14 . 1 1 24 24 TYR H H 21 7.560 7.560 7.935 -0.375 17768 6596 1 14 . 1 1 25 25 GLN N N 22 130.000 130.000 127.962 2.038 17768 6597 1 14 . 1 1 25 25 GLN HA H 22 3.850 3.850 3.797 0.053 17768 6598 1 14 . 1 1 25 25 GLN CA C 22 60.800 60.800 59.532 1.268 17768 6599 1 14 . 1 1 25 25 GLN CB C 22 26.300 26.300 25.912 0.388 17768 6600 1 14 . 1 1 25 25 GLN H H 22 8.710 8.710 7.980 0.730 17768 6601 1 14 . 1 1 26 26 PRO HA H 23 4.010 4.010 4.391 -0.381 17768 6602 1 14 . 1 1 27 27 LEU N N 24 112.400 112.400 120.090 -7.690 17768 6603 1 14 . 1 1 27 27 LEU HA H 24 4.210 4.210 4.291 -0.081 17768 6604 1 14 . 1 1 27 27 LEU CA C 24 57.300 57.300 56.949 0.351 17768 6605 1 14 . 1 1 27 27 LEU CB C 24 43.100 43.100 41.771 1.329 17768 6606 1 14 . 1 1 27 27 LEU H H 24 6.720 6.720 7.805 -1.085 17768 6607 1 14 . 1 1 28 28 MET N N 25 116.900 116.900 116.932 -0.032 17768 6608 1 14 . 1 1 28 28 MET HA H 25 4.510 4.510 4.305 0.205 17768 6609 1 14 . 1 1 28 28 MET CA C 25 55.900 55.900 57.815 -1.915 17768 6610 1 14 . 1 1 28 28 MET CB C 25 29.100 29.100 31.758 -2.658 17768 6611 1 14 . 1 1 28 28 MET H H 25 7.620 7.620 7.448 0.172 17768 6612 1 14 . 1 1 29 29 GLU N N 26 116.100 116.100 118.063 -1.963 17768 6613 1 14 . 1 1 29 29 GLU HA H 26 4.140 4.140 4.121 0.019 17768 6614 1 14 . 1 1 29 29 GLU CA C 26 58.400 58.400 58.294 0.107 17768 6615 1 14 . 1 1 29 29 GLU CB C 26 30.300 30.300 29.434 0.866 17768 6616 1 14 . 1 1 29 29 GLU H H 26 8.060 8.060 7.590 0.470 17768 6617 1 14 . 1 1 30 30 MET N N 27 115.100 115.100 117.138 -2.038 17768 6618 1 14 . 1 1 30 30 MET HA H 27 4.450 4.450 4.332 0.118 17768 6619 1 14 . 1 1 30 30 MET CA C 27 57.000 57.000 57.946 -0.946 17768 6620 1 14 . 1 1 30 30 MET CB C 27 36.500 36.500 33.836 2.664 17768 6621 1 14 . 1 1 30 30 MET H H 27 7.920 7.920 7.427 0.493 17768 6622 1 14 . 1 1 31 31 VAL N N 28 107.100 107.100 116.262 -9.162 17768 6623 1 14 . 1 1 31 31 VAL HA H 28 4.710 4.710 4.385 0.325 17768 6624 1 14 . 1 1 31 31 VAL CA C 28 58.600 58.600 59.815 -1.215 17768 6625 1 14 . 1 1 31 31 VAL CB C 28 36.500 36.500 35.263 1.237 17768 6626 1 14 . 1 1 31 31 VAL H H 28 7.180 7.180 7.976 -0.796 17768 6627 1 14 . 1 1 32 32 ASN N N 29 115.300 115.300 124.767 -9.467 17768 6628 1 14 . 1 1 32 32 ASN HA H 29 4.700 4.700 4.869 -0.169 17768 6629 1 14 . 1 1 32 32 ASN CA C 29 55.800 55.800 54.019 1.781 17768 6630 1 14 . 1 1 32 32 ASN CB C 29 40.400 40.400 39.619 0.781 17768 6631 1 14 . 1 1 32 32 ASN H H 29 8.670 8.670 9.072 -0.402 17768 6632 1 14 . 1 1 33 33 GLN N N 30 108.900 108.900 120.005 -11.105 17768 6633 1 14 . 1 1 33 33 GLN HA H 30 4.620 4.620 4.556 0.064 17768 6634 1 14 . 1 1 33 33 GLN CA C 30 55.600 55.600 54.865 0.735 17768 6635 1 14 . 1 1 33 33 GLN CB C 30 30.400 30.400 28.197 2.204 17768 6636 1 14 . 1 1 33 33 GLN H H 30 7.190 7.190 8.422 -1.232 17768 6637 1 14 . 1 1 34 34 VAL N N 31 122.000 122.000 121.944 0.056 17768 6638 1 14 . 1 1 34 34 VAL HA H 31 4.910 4.910 4.682 0.228 17768 6639 1 14 . 1 1 34 34 VAL CA C 31 62.600 62.600 61.554 1.046 17768 6640 1 14 . 1 1 34 34 VAL CB C 31 33.800 33.800 31.970 1.830 17768 6641 1 14 . 1 1 34 34 VAL H H 31 8.860 8.860 7.609 1.251 17768 6642 1 14 . 1 1 35 35 THR N N 32 119.200 119.200 123.269 -4.069 17768 6643 1 14 . 1 1 35 35 THR HA H 32 4.900 4.900 4.772 0.128 17768 6644 1 14 . 1 1 35 35 THR CA C 32 59.100 59.100 59.388 -0.288 17768 6645 1 14 . 1 1 35 35 THR CB C 32 70.100 70.100 71.107 -1.007 17768 6646 1 14 . 1 1 35 35 THR H H 32 8.910 8.910 8.828 0.082 17768 6647 1 14 . 1 1 36 36 GLU H H 33 8.200 8.200 8.909 -0.710 17768 6648 1 14 . 1 1 38 38 PRO HA H 35 4.120 4.120 4.479 -0.359 17768 6649 1 14 . 1 1 39 39 GLY N N 36 111.100 111.100 112.394 -1.294 17768 6650 1 14 . 1 1 39 39 GLY CA C 36 44.700 44.700 45.471 -0.771 17768 6651 1 14 . 1 1 39 39 GLY H H 36 8.570 8.570 8.602 -0.032 17768 6652 1 14 . 1 1 40 40 LYS HA H 37 3.820 3.820 4.237 -0.417 17768 6653 1 14 . 1 1 40 40 LYS CA C 37 58.800 58.800 58.295 0.505 17768 6654 1 14 . 1 1 40 40 LYS CB C 37 32.600 32.600 31.880 0.720 17768 6655 1 14 . 1 1 40 40 LYS H H 37 7.070 7.070 8.051 -0.981 17768 6656 1 14 . 1 1 41 41 ASP N N 38 116.100 116.100 119.488 -3.388 17768 6657 1 14 . 1 1 41 41 ASP HA H 38 4.570 4.570 4.725 -0.155 17768 6658 1 14 . 1 1 41 41 ASP CA C 38 53.500 53.500 53.962 -0.461 17768 6659 1 14 . 1 1 41 41 ASP CB C 38 40.800 40.800 41.130 -0.330 17768 6660 1 14 . 1 1 41 41 ASP H H 38 8.250 8.250 8.492 -0.242 17768 6661 1 14 . 1 1 42 42 ASP N N 39 123.300 123.300 121.042 2.258 17768 6662 1 14 . 1 1 42 42 ASP HA H 39 4.450 4.450 5.018 -0.568 17768 6663 1 14 . 1 1 42 42 ASP CA C 39 53.500 53.500 52.653 0.847 17768 6664 1 14 . 1 1 42 42 ASP CB C 39 39.300 39.300 42.072 -2.772 17768 6665 1 14 . 1 1 42 42 ASP H H 39 7.070 7.070 7.949 -0.879 17768 6666 1 14 . 1 1 43 43 PRO HA H 40 4.300 4.300 4.159 0.141 17768 6667 1 14 . 1 1 43 43 PRO CA C 40 62.500 62.500 62.343 0.157 17768 6668 1 14 . 1 1 43 43 PRO CB C 40 32.100 32.100 32.331 -0.232 17768 6669 1 14 . 1 1 44 44 TYR N N 41 122.700 122.700 119.378 3.322 17768 6670 1 14 . 1 1 44 44 TYR HA H 41 4.600 4.600 4.180 0.420 17768 6671 1 14 . 1 1 44 44 TYR CA C 41 55.100 55.100 54.956 0.144 17768 6672 1 14 . 1 1 44 44 TYR CB C 41 37.500 37.500 37.703 -0.202 17768 6673 1 14 . 1 1 44 44 TYR H H 41 8.200 8.200 8.121 0.079 17768 6674 1 14 . 1 1 45 45 PRO HA H 42 5.600 5.600 4.824 0.776 17768 6675 1 14 . 1 1 45 45 PRO CA C 42 62.500 62.500 62.598 -0.098 17768 6676 1 14 . 1 1 45 45 PRO CB C 42 36.100 36.100 32.743 3.357 17768 6677 1 14 . 1 1 46 46 TYR N N 43 113.000 113.000 117.279 -4.279 17768 6678 1 14 . 1 1 46 46 TYR HA H 43 5.160 5.160 4.819 0.341 17768 6679 1 14 . 1 1 46 46 TYR CA C 43 57.700 57.700 55.886 1.813 17768 6680 1 14 . 1 1 46 46 TYR CB C 43 40.900 40.900 39.419 1.481 17768 6681 1 14 . 1 1 46 46 TYR H H 43 8.640 8.640 9.254 -0.614 17768 6682 1 14 . 1 1 47 47 VAL N N 44 118.300 118.300 119.800 -1.500 17768 6683 1 14 . 1 1 47 47 VAL HA H 44 5.500 5.500 4.938 0.562 17768 6684 1 14 . 1 1 47 47 VAL CA C 44 60.800 60.800 60.578 0.222 17768 6685 1 14 . 1 1 47 47 VAL CB C 44 35.300 35.300 35.466 -0.166 17768 6686 1 14 . 1 1 47 47 VAL H H 44 8.210 8.210 8.027 0.183 17768 6687 1 14 . 1 1 48 48 VAL N N 45 127.100 127.100 122.508 4.592 17768 6688 1 14 . 1 1 48 48 VAL HA H 45 5.510 5.510 5.333 0.177 17768 6689 1 14 . 1 1 48 48 VAL CA C 45 59.700 59.700 58.708 0.992 17768 6690 1 14 . 1 1 48 48 VAL CB C 45 35.300 35.300 35.560 -0.260 17768 6691 1 14 . 1 1 48 48 VAL H H 45 9.960 9.960 8.576 1.384 17768 6692 1 14 . 1 1 49 49 ILE N N 46 126.500 126.500 123.467 3.033 17768 6693 1 14 . 1 1 49 49 ILE HA H 46 3.990 3.990 4.836 -0.846 17768 6694 1 14 . 1 1 49 49 ILE CA C 46 60.900 60.900 60.354 0.546 17768 6695 1 14 . 1 1 49 49 ILE CB C 46 38.200 38.200 38.077 0.123 17768 6696 1 14 . 1 1 49 49 ILE H H 46 8.160 8.160 8.351 -0.191 17768 6697 1 14 . 1 1 50 50 GLY N N 47 116.200 116.200 113.635 2.565 17768 6698 1 14 . 1 1 50 50 GLY CA C 47 44.900 44.900 45.124 -0.224 17768 6699 1 14 . 1 1 50 50 GLY H H 47 8.100 8.100 8.858 -0.758 17768 6700 1 14 . 1 1 51 51 ASP N N 48 118.000 118.000 118.677 -0.677 17768 6701 1 14 . 1 1 51 51 ASP HA H 48 4.490 4.490 4.729 -0.239 17768 6702 1 14 . 1 1 51 51 ASP CA C 48 54.900 54.900 53.559 1.341 17768 6703 1 14 . 1 1 51 51 ASP CB C 48 42.500 42.500 43.647 -1.147 17768 6704 1 14 . 1 1 51 51 ASP H H 48 8.150 8.150 8.265 -0.115 17768 6705 1 14 . 1 1 52 52 GLN N N 49 118.000 118.000 124.295 -6.295 17768 6706 1 14 . 1 1 52 52 GLN HA H 49 4.910 4.910 4.754 0.156 17768 6707 1 14 . 1 1 52 52 GLN CA C 49 55.000 55.000 54.926 0.074 17768 6708 1 14 . 1 1 52 52 GLN CB C 49 31.100 31.100 31.464 -0.364 17768 6709 1 14 . 1 1 52 52 GLN H H 49 8.400 8.400 8.682 -0.282 17768 6710 1 14 . 1 1 53 53 SER N N 50 115.900 115.900 116.774 -0.874 17768 6711 1 14 . 1 1 53 53 SER CA C 50 58.200 58.200 57.330 0.870 17768 6712 1 14 . 1 1 53 53 SER CB C 50 64.700 64.700 64.008 0.691 17768 6713 1 14 . 1 1 53 53 SER H H 50 8.770 8.770 8.463 0.307 17768 6714 1 14 . 1 1 56 56 PRO HA H 53 4.300 4.300 4.528 -0.228 17768 6715 1 14 . 1 1 57 57 PHE N N 54 126.200 126.200 119.805 6.395 17768 6716 1 14 . 1 1 57 57 PHE HA H 54 4.860 4.860 4.753 0.107 17768 6717 1 14 . 1 1 57 57 PHE CA C 54 53.100 53.100 57.120 -4.020 17768 6718 1 14 . 1 1 57 57 PHE CB C 54 40.400 40.400 41.207 -0.807 17768 6719 1 14 . 1 1 57 57 PHE H H 54 8.620 8.620 7.978 0.642 17768 6720 1 14 . 1 1 59 59 THR HA H 56 4.910 4.910 4.535 0.375 17768 6721 1 14 . 1 1 60 60 LYS N N 57 123.900 123.900 122.305 1.595 17768 6722 1 14 . 1 1 60 60 LYS HA H 57 4.670 4.670 4.386 0.284 17768 6723 1 14 . 1 1 60 60 LYS CA C 57 56.900 56.900 55.791 1.109 17768 6724 1 14 . 1 1 60 60 LYS CB C 57 31.400 31.400 34.427 -3.027 17768 6725 1 14 . 1 1 60 60 LYS H H 57 8.760 8.760 8.499 0.261 17768 6726 1 14 . 1 1 61 61 SER N N 58 113.900 113.900 120.694 -6.794 17768 6727 1 14 . 1 1 61 61 SER HA H 58 4.690 4.690 4.567 0.123 17768 6728 1 14 . 1 1 61 61 SER CA C 58 55.000 55.000 58.444 -3.443 17768 6729 1 14 . 1 1 61 61 SER CB C 58 63.000 63.000 61.263 1.737 17768 6730 1 14 . 1 1 61 61 SER H H 58 8.400 8.400 8.669 -0.269 17768 6731 1 14 . 1 1 66 66 ASN N N 63 117.100 117.100 115.180 1.920 17768 6732 1 14 . 1 1 66 66 ASN HA H 63 5.660 5.660 5.191 0.469 17768 6733 1 14 . 1 1 66 66 ASN CA C 63 53.100 53.100 52.005 1.095 17768 6734 1 14 . 1 1 66 66 ASN CB C 63 41.400 41.400 40.650 0.750 17768 6735 1 14 . 1 1 66 66 ASN H H 63 8.260 8.260 7.957 0.303 17768 6736 1 14 . 1 1 67 67 ILE N N 64 120.300 120.300 122.682 -2.382 17768 6737 1 14 . 1 1 67 67 ILE HA H 64 4.620 4.620 4.466 0.154 17768 6738 1 14 . 1 1 67 67 ILE CA C 64 61.300 61.300 60.282 1.018 17768 6739 1 14 . 1 1 67 67 ILE CB C 64 43.200 43.200 40.118 3.082 17768 6740 1 14 . 1 1 67 67 ILE H H 64 8.910 8.910 8.734 0.176 17768 6741 1 14 . 1 1 68 68 THR N N 65 124.100 124.100 122.748 1.352 17768 6742 1 14 . 1 1 68 68 THR HA H 65 5.490 5.490 4.934 0.556 17768 6743 1 14 . 1 1 68 68 THR CA C 65 61.900 61.900 60.834 1.065 17768 6744 1 14 . 1 1 68 68 THR CB C 65 70.200 70.200 70.314 -0.114 17768 6745 1 14 . 1 1 68 68 THR H H 65 8.940 8.940 8.494 0.446 17768 6746 1 14 . 1 1 69 69 MET N N 66 126.700 126.700 126.911 -0.211 17768 6747 1 14 . 1 1 69 69 MET HA H 66 5.050 5.050 4.661 0.389 17768 6748 1 14 . 1 1 69 69 MET CA C 66 55.100 55.100 55.278 -0.178 17768 6749 1 14 . 1 1 69 69 MET CB C 66 38.100 38.100 36.846 1.254 17768 6750 1 14 . 1 1 69 69 MET H H 66 9.200 9.200 9.063 0.137 17768 6751 1 14 . 1 1 70 70 ASP N N 67 123.500 123.500 123.648 -0.148 17768 6752 1 14 . 1 1 70 70 ASP HA H 67 5.410 5.410 5.361 0.049 17768 6753 1 14 . 1 1 70 70 ASP CA C 67 53.000 53.000 53.275 -0.275 17768 6754 1 14 . 1 1 70 70 ASP CB C 67 43.500 43.500 45.602 -2.102 17768 6755 1 14 . 1 1 70 70 ASP H H 67 7.720 7.720 8.045 -0.325 17768 6756 1 14 . 1 1 71 71 PHE N N 68 116.900 116.900 118.415 -1.515 17768 6757 1 14 . 1 1 71 71 PHE HA H 68 4.830 4.830 5.385 -0.555 17768 6758 1 14 . 1 1 71 71 PHE CA C 68 57.000 57.000 54.069 2.931 17768 6759 1 14 . 1 1 71 71 PHE CB C 68 43.000 43.000 40.743 2.257 17768 6760 1 14 . 1 1 71 71 PHE H H 68 9.130 9.130 8.907 0.223 17768 6761 1 14 . 1 1 72 72 HIS N N 69 120.400 120.400 120.967 -0.567 17768 6762 1 14 . 1 1 72 72 HIS HA H 69 5.430 5.430 4.605 0.825 17768 6763 1 14 . 1 1 72 72 HIS CA C 69 55.200 55.200 54.541 0.659 17768 6764 1 14 . 1 1 72 72 HIS CB C 69 35.100 35.100 31.038 4.062 17768 6765 1 14 . 1 1 72 72 HIS H H 69 9.350 9.350 9.116 0.234 17768 6766 1 14 . 1 1 73 73 VAL N N 70 124.900 124.900 123.462 1.438 17768 6767 1 14 . 1 1 73 73 VAL HA H 70 4.440 4.440 4.346 0.094 17768 6768 1 14 . 1 1 73 73 VAL CA C 70 62.000 62.000 61.392 0.608 17768 6769 1 14 . 1 1 73 73 VAL CB C 70 34.300 34.300 32.436 1.864 17768 6770 1 14 . 1 1 73 73 VAL H H 70 9.610 9.610 8.251 1.359 17768 6771 1 14 . 1 1 74 74 TRP N N 71 129.500 129.500 126.992 2.508 17768 6772 1 14 . 1 1 74 74 TRP HA H 71 4.940 4.940 5.166 -0.226 17768 6773 1 14 . 1 1 74 74 TRP CA C 71 55.800 55.800 55.132 0.668 17768 6774 1 14 . 1 1 74 74 TRP CB C 71 31.000 31.000 33.476 -2.476 17768 6775 1 14 . 1 1 74 74 TRP H H 71 8.790 8.790 9.402 -0.612 17768 6776 1 14 . 1 1 75 75 GLY CA C 72 44.400 44.400 44.371 0.029 17768 6777 1 14 . 1 1 76 76 GLY N N 73 105.500 105.500 107.332 -1.832 17768 6778 1 14 . 1 1 76 76 GLY CA C 73 44.800 44.800 45.026 -0.226 17768 6779 1 14 . 1 1 76 76 GLY H H 73 8.710 8.710 8.586 0.124 17768 6780 1 14 . 1 1 77 77 THR N N 74 114.200 114.200 115.061 -0.861 17768 6781 1 14 . 1 1 77 77 THR HA H 74 4.460 4.460 4.349 0.111 17768 6782 1 14 . 1 1 77 77 THR CA C 74 62.700 62.700 62.924 -0.224 17768 6783 1 14 . 1 1 77 77 THR CB C 74 70.000 70.000 69.117 0.883 17768 6784 1 14 . 1 1 77 77 THR H H 74 9.010 9.010 7.784 1.226 17768 6785 1 14 . 1 1 78 78 THR N N 75 110.800 110.800 116.673 -5.873 17768 6786 1 14 . 1 1 78 78 THR CA C 75 59.100 59.100 60.759 -1.659 17768 6787 1 14 . 1 1 78 78 THR H H 75 7.960 7.960 7.534 0.426 17768 6788 1 14 . 1 1 79 79 ARG CA C 76 60.300 60.300 58.240 2.060 17768 6789 1 14 . 1 1 79 79 ARG CB C 76 29.600 29.600 29.155 0.445 17768 6790 1 14 . 1 1 80 80 ALA N N 77 120.500 120.500 122.499 -1.999 17768 6791 1 14 . 1 1 80 80 ALA HA H 77 4.020 4.020 4.150 -0.130 17768 6792 1 14 . 1 1 80 80 ALA CA C 77 55.400 55.400 54.026 1.375 17768 6793 1 14 . 1 1 80 80 ALA CB C 77 18.700 18.700 18.082 0.618 17768 6794 1 14 . 1 1 80 80 ALA H H 77 8.290 8.290 8.196 0.094 17768 6795 1 14 . 1 1 81 81 GLU N N 78 118.800 118.800 119.717 -0.917 17768 6796 1 14 . 1 1 81 81 GLU HA H 78 4.040 4.040 4.142 -0.102 17768 6797 1 14 . 1 1 81 81 GLU CA C 78 59.700 59.700 59.393 0.307 17768 6798 1 14 . 1 1 81 81 GLU CB C 78 30.500 30.500 29.369 1.131 17768 6799 1 14 . 1 1 81 81 GLU H H 78 7.930 7.930 8.196 -0.266 17768 6800 1 14 . 1 1 82 82 ALA N N 79 119.700 119.700 120.973 -1.273 17768 6801 1 14 . 1 1 82 82 ALA HA H 79 3.880 3.880 4.005 -0.125 17768 6802 1 14 . 1 1 82 82 ALA CA C 79 55.500 55.500 55.734 -0.234 17768 6803 1 14 . 1 1 82 82 ALA CB C 79 18.400 18.400 18.059 0.341 17768 6804 1 14 . 1 1 82 82 ALA H H 79 7.470 7.470 8.353 -0.883 17768 6805 1 14 . 1 1 83 83 GLN N N 80 120.700 120.700 118.211 2.489 17768 6806 1 14 . 1 1 83 83 GLN HA H 80 3.830 3.830 4.091 -0.261 17768 6807 1 14 . 1 1 83 83 GLN CA C 80 59.200 59.200 58.843 0.357 17768 6808 1 14 . 1 1 83 83 GLN CB C 80 28.700 28.700 28.345 0.356 17768 6809 1 14 . 1 1 83 83 GLN H H 80 8.690 8.690 8.009 0.681 17768 6810 1 14 . 1 1 84 84 ASP N N 81 123.100 123.100 121.916 1.184 17768 6811 1 14 . 1 1 84 84 ASP HA H 81 4.370 4.370 4.393 -0.023 17768 6812 1 14 . 1 1 84 84 ASP CA C 81 58.500 58.500 57.753 0.747 17768 6813 1 14 . 1 1 84 84 ASP CB C 81 40.300 40.300 40.645 -0.345 17768 6814 1 14 . 1 1 84 84 ASP H H 81 8.480 8.480 8.112 0.368 17768 6815 1 14 . 1 1 85 85 ILE N N 82 119.300 119.300 116.902 2.398 17768 6816 1 14 . 1 1 85 85 ILE HA H 82 3.540 3.540 3.739 -0.199 17768 6817 1 14 . 1 1 85 85 ILE CA C 82 66.700 66.700 64.961 1.739 17768 6818 1 14 . 1 1 85 85 ILE CB C 82 38.500 38.500 37.407 1.093 17768 6819 1 14 . 1 1 85 85 ILE H H 82 8.340 8.340 8.452 -0.112 17768 6820 1 14 . 1 1 86 86 SER N N 83 114.800 114.800 117.897 -3.097 17768 6821 1 14 . 1 1 86 86 SER HA H 83 4.560 4.560 4.097 0.463 17768 6822 1 14 . 1 1 86 86 SER CA C 83 63.500 63.500 62.450 1.050 17768 6823 1 14 . 1 1 86 86 SER H H 83 7.880 7.880 7.940 -0.060 17768 6824 1 14 . 1 1 87 87 SER N N 84 117.400 117.400 118.171 -0.771 17768 6825 1 14 . 1 1 87 87 SER HA H 84 4.400 4.400 4.236 0.164 17768 6826 1 14 . 1 1 87 87 SER CA C 84 58.100 58.100 62.121 -4.021 17768 6827 1 14 . 1 1 87 87 SER H H 84 8.320 8.320 8.107 0.213 17768 6828 1 14 . 1 1 88 88 ARG N N 85 121.100 121.100 121.813 -0.713 17768 6829 1 14 . 1 1 88 88 ARG HA H 85 4.090 4.090 4.331 -0.241 17768 6830 1 14 . 1 1 88 88 ARG CA C 85 58.700 58.700 57.632 1.068 17768 6831 1 14 . 1 1 88 88 ARG H H 85 7.780 7.780 8.521 -0.741 17768 6832 1 14 . 1 1 89 89 VAL N N 86 121.200 121.200 121.142 0.058 17768 6833 1 14 . 1 1 89 89 VAL HA H 86 3.360 3.360 3.540 -0.180 17768 6834 1 14 . 1 1 89 89 VAL CA C 86 67.500 67.500 66.614 0.886 17768 6835 1 14 . 1 1 89 89 VAL CB C 86 31.000 31.000 31.648 -0.648 17768 6836 1 14 . 1 1 89 89 VAL H H 86 8.190 8.190 8.032 0.158 17768 6837 1 14 . 1 1 90 90 LEU N N 87 117.500 117.500 120.863 -3.363 17768 6838 1 14 . 1 1 90 90 LEU HA H 87 3.690 3.690 3.833 -0.143 17768 6839 1 14 . 1 1 90 90 LEU CA C 87 58.300 58.300 58.507 -0.207 17768 6840 1 14 . 1 1 90 90 LEU CB C 87 41.300 41.300 41.970 -0.670 17768 6841 1 14 . 1 1 90 90 LEU H H 87 7.330 7.330 7.746 -0.416 17768 6842 1 14 . 1 1 91 91 GLU N N 88 118.500 118.500 118.774 -0.274 17768 6843 1 14 . 1 1 91 91 GLU HA H 88 3.620 3.620 3.807 -0.187 17768 6844 1 14 . 1 1 91 91 GLU CA C 88 59.100 59.100 59.163 -0.063 17768 6845 1 14 . 1 1 91 91 GLU CB C 88 30.600 30.600 29.550 1.050 17768 6846 1 14 . 1 1 91 91 GLU H H 88 7.810 7.810 8.282 -0.472 17768 6847 1 14 . 1 1 92 92 ALA N N 89 121.800 121.800 121.832 -0.032 17768 6848 1 14 . 1 1 92 92 ALA HA H 89 3.060 3.060 3.849 -0.789 17768 6849 1 14 . 1 1 92 92 ALA CA C 89 54.400 54.400 54.939 -0.539 17768 6850 1 14 . 1 1 92 92 ALA CB C 89 20.200 20.200 18.409 1.791 17768 6851 1 14 . 1 1 92 92 ALA H H 89 7.820 7.820 7.539 0.281 17768 6852 1 14 . 1 1 93 93 LEU N N 90 113.600 113.600 115.458 -1.858 17768 6853 1 14 . 1 1 93 93 LEU HA H 90 4.020 4.020 4.118 -0.098 17768 6854 1 14 . 1 1 93 93 LEU CA C 90 57.200 57.200 57.090 0.110 17768 6855 1 14 . 1 1 93 93 LEU CB C 90 43.700 43.700 42.064 1.636 17768 6856 1 14 . 1 1 93 93 LEU H H 90 7.570 7.570 7.902 -0.332 17768 6857 1 14 . 1 1 94 94 THR N N 91 102.400 102.400 106.642 -4.242 17768 6858 1 14 . 1 1 94 94 THR HA H 91 4.510 4.510 4.560 -0.050 17768 6859 1 14 . 1 1 94 94 THR CA C 91 61.500 61.500 61.568 -0.068 17768 6860 1 14 . 1 1 94 94 THR CB C 91 71.300 71.300 68.900 2.400 17768 6861 1 14 . 1 1 94 94 THR H H 91 7.280 7.280 7.516 -0.236 17768 6862 1 14 . 1 1 95 95 TYR N N 92 123.600 123.600 123.312 0.288 17768 6863 1 14 . 1 1 95 95 TYR HA H 92 4.330 4.330 4.432 -0.102 17768 6864 1 14 . 1 1 95 95 TYR CA C 92 59.700 59.700 59.185 0.515 17768 6865 1 14 . 1 1 95 95 TYR CB C 92 37.600 37.600 39.198 -1.598 17768 6866 1 14 . 1 1 95 95 TYR H H 92 7.900 7.900 7.565 0.335 17768 6867 1 14 . 1 1 96 96 LYS N N 93 117.500 117.500 120.183 -2.683 17768 6868 1 14 . 1 1 96 96 LYS HA H 93 4.550 4.550 4.505 0.045 17768 6869 1 14 . 1 1 96 96 LYS CA C 93 53.700 53.700 52.235 1.465 17768 6870 1 14 . 1 1 96 96 LYS CB C 93 33.500 33.500 33.875 -0.375 17768 6871 1 14 . 1 1 96 96 LYS H H 93 7.000 7.000 7.529 -0.529 17768 6872 1 14 . 1 1 97 97 PRO HA H 94 4.370 4.370 4.495 -0.125 17768 6873 1 14 . 1 1 97 97 PRO CA C 94 63.600 63.600 62.336 1.264 17768 6874 1 14 . 1 1 97 97 PRO CB C 94 32.700 32.700 32.728 -0.028 17768 6875 1 14 . 1 1 98 98 LEU N N 95 125.400 125.400 121.983 3.417 17768 6876 1 14 . 1 1 98 98 LEU HA H 95 4.620 4.620 4.671 -0.051 17768 6877 1 14 . 1 1 98 98 LEU CA C 95 53.800 53.800 53.977 -0.177 17768 6878 1 14 . 1 1 98 98 LEU CB C 95 43.600 43.600 40.126 3.474 17768 6879 1 14 . 1 1 98 98 LEU H H 95 8.380 8.380 8.724 -0.344 17768 6880 1 14 . 1 1 99 99 MET N N 96 123.100 123.100 121.213 1.887 17768 6881 1 14 . 1 1 99 99 MET HA H 96 5.480 5.480 5.513 -0.033 17768 6882 1 14 . 1 1 99 99 MET CA C 96 55.200 55.200 55.017 0.183 17768 6883 1 14 . 1 1 99 99 MET CB C 96 37.200 37.200 37.583 -0.383 17768 6884 1 14 . 1 1 99 99 MET H H 96 8.480 8.480 8.342 0.138 17768 6885 1 14 . 1 1 100 100 PHE N N 97 122.900 122.900 124.248 -1.348 17768 6886 1 14 . 1 1 100 100 PHE HA H 97 4.390 4.390 4.936 -0.546 17768 6887 1 14 . 1 1 100 100 PHE CA C 97 60.300 60.300 57.399 2.901 17768 6888 1 14 . 1 1 100 100 PHE CB C 97 43.100 43.100 41.221 1.879 17768 6889 1 14 . 1 1 100 100 PHE H H 97 8.640 8.640 8.777 -0.137 17768 6890 1 14 . 1 1 101 101 GLU N N 98 125.300 125.300 126.667 -1.367 17768 6891 1 14 . 1 1 101 101 GLU HA H 98 3.430 3.430 3.829 -0.399 17768 6892 1 14 . 1 1 101 101 GLU CA C 98 58.200 58.200 56.571 1.629 17768 6893 1 14 . 1 1 101 101 GLU CB C 98 28.400 28.400 27.413 0.987 17768 6894 1 14 . 1 1 101 101 GLU H H 98 8.640 8.640 9.055 -0.415 17768 6895 1 14 . 1 1 102 102 GLY N N 99 107.100 107.100 104.241 2.859 17768 6896 1 14 . 1 1 102 102 GLY CA C 99 45.700 45.700 44.929 0.770 17768 6897 1 14 . 1 1 102 102 GLY H H 99 8.250 8.250 8.229 0.021 17768 6898 1 14 . 1 1 103 103 PHE N N 100 120.200 120.200 123.183 -2.983 17768 6899 1 14 . 1 1 103 103 PHE HA H 100 4.730 4.730 4.663 0.067 17768 6900 1 14 . 1 1 103 103 PHE CA C 100 57.900 57.900 56.938 0.962 17768 6901 1 14 . 1 1 103 103 PHE CB C 100 43.000 43.000 40.205 2.796 17768 6902 1 14 . 1 1 103 103 PHE H H 100 8.310 8.310 7.393 0.917 17768 6903 1 14 . 1 1 104 104 THR N N 101 116.100 116.100 123.399 -7.299 17768 6904 1 14 . 1 1 104 104 THR HA H 101 4.970 4.970 5.012 -0.042 17768 6905 1 14 . 1 1 104 104 THR CA C 101 61.900 61.900 61.393 0.507 17768 6906 1 14 . 1 1 104 104 THR CB C 101 71.400 71.400 69.811 1.589 17768 6907 1 14 . 1 1 104 104 THR H H 101 8.250 8.250 7.856 0.394 17768 6908 1 14 . 1 1 105 105 PHE N N 102 123.200 123.200 123.114 0.086 17768 6909 1 14 . 1 1 105 105 PHE HA H 102 5.610 5.610 4.740 0.870 17768 6910 1 14 . 1 1 105 105 PHE CA C 102 55.600 55.600 55.969 -0.369 17768 6911 1 14 . 1 1 105 105 PHE CB C 102 42.600 42.600 41.537 1.063 17768 6912 1 14 . 1 1 105 105 PHE H H 102 8.840 8.840 8.398 0.442 17768 6913 1 14 . 1 1 106 106 VAL N N 103 120.000 120.000 121.970 -1.970 17768 6914 1 14 . 1 1 106 106 VAL HA H 103 4.500 4.500 4.478 0.022 17768 6915 1 14 . 1 1 106 106 VAL CA C 103 61.200 61.200 61.099 0.101 17768 6916 1 14 . 1 1 106 106 VAL CB C 103 35.200 35.200 33.129 2.071 17768 6917 1 14 . 1 1 106 106 VAL H H 103 8.460 8.460 8.301 0.159 17768 6918 1 14 . 1 1 107 107 ALA N N 104 130.400 130.400 130.806 -0.406 17768 6919 1 14 . 1 1 107 107 ALA HA H 104 3.840 3.840 4.196 -0.356 17768 6920 1 14 . 1 1 107 107 ALA CA C 104 52.400 52.400 51.446 0.954 17768 6921 1 14 . 1 1 107 107 ALA CB C 104 17.800 17.800 19.716 -1.916 17768 6922 1 14 . 1 1 107 107 ALA H H 104 9.210 9.210 8.737 0.473 17768 6923 1 14 . 1 1 108 108 LYS N N 105 127.100 127.100 125.016 2.084 17768 6924 1 14 . 1 1 108 108 LYS HA H 105 4.230 4.230 4.477 -0.247 17768 6925 1 14 . 1 1 108 108 LYS CA C 105 56.200 56.200 55.182 1.018 17768 6926 1 14 . 1 1 108 108 LYS H H 105 8.670 8.670 8.645 0.025 17768 6927 1 14 . 1 1 115 115 VAL HA H 112 4.500 4.500 4.108 0.392 17768 6928 1 14 . 1 1 115 115 VAL CA C 112 62.200 62.200 61.505 0.695 17768 6929 1 14 . 1 1 115 115 VAL CB C 112 33.500 33.500 31.128 2.373 17768 6930 1 14 . 1 1 116 116 ILE N N 113 125.200 125.200 127.200 -2.000 17768 6931 1 14 . 1 1 116 116 ILE HA H 113 4.520 4.520 4.407 0.113 17768 6932 1 14 . 1 1 116 116 ILE CA C 113 59.900 59.900 60.064 -0.164 17768 6933 1 14 . 1 1 116 116 ILE CB C 113 41.700 41.700 40.646 1.054 17768 6934 1 14 . 1 1 116 116 ILE H H 113 8.760 8.760 8.144 0.616 17768 6935 1 14 . 1 1 117 117 THR N N 114 119.000 119.000 119.010 -0.010 17768 6936 1 14 . 1 1 117 117 THR HA H 114 4.560 4.560 4.516 0.044 17768 6937 1 14 . 1 1 117 117 THR CA C 114 62.300 62.300 61.762 0.538 17768 6938 1 14 . 1 1 117 117 THR CB C 114 69.400 69.400 69.483 -0.083 17768 6939 1 14 . 1 1 117 117 THR H H 114 8.380 8.380 8.248 0.132 17768 6940 1 14 . 1 1 118 118 ASP N N 115 126.200 126.200 125.762 0.438 17768 6941 1 14 . 1 1 118 118 ASP HA H 115 4.650 4.650 4.815 -0.165 17768 6942 1 14 . 1 1 118 118 ASP CA C 115 54.500 54.500 53.288 1.212 17768 6943 1 14 . 1 1 118 118 ASP CB C 115 43.300 43.300 43.208 0.092 17768 6944 1 14 . 1 1 118 118 ASP H H 115 8.920 8.920 8.582 0.338 17768 6945 1 14 . 1 1 119 119 THR HA H 116 3.990 3.990 4.218 -0.228 17768 6946 1 14 . 1 1 119 119 THR CA C 116 64.800 64.800 64.473 0.327 17768 6947 1 14 . 1 1 119 119 THR CB C 116 69.200 69.200 68.867 0.333 17768 6948 1 14 . 1 1 120 120 ASP N N 117 120.500 120.500 120.807 -0.307 17768 6949 1 14 . 1 1 120 120 ASP CA C 117 54.800 54.800 54.175 0.625 17768 6950 1 14 . 1 1 120 120 ASP CB C 117 39.700 39.700 40.849 -1.149 17768 6951 1 14 . 1 1 120 120 ASP H H 117 8.360 8.360 8.110 0.250 17768 6952 1 14 . 1 1 121 121 GLY N N 118 108.600 108.600 109.601 -1.001 17768 6953 1 14 . 1 1 121 121 GLY CA C 118 45.800 45.800 45.182 0.618 17768 6954 1 14 . 1 1 121 121 GLY H H 118 8.310 8.310 7.771 0.539 17768 6955 1 14 . 1 1 122 122 VAL N N 119 118.600 118.600 119.611 -1.011 17768 6956 1 14 . 1 1 122 122 VAL HA H 119 4.200 4.200 4.277 -0.077 17768 6957 1 14 . 1 1 122 122 VAL CA C 119 63.200 63.200 61.164 2.036 17768 6958 1 14 . 1 1 122 122 VAL CB C 119 36.000 36.000 33.434 2.566 17768 6959 1 14 . 1 1 122 122 VAL H H 119 8.500 8.500 7.808 0.692 17768 6960 1 14 . 1 1 123 123 THR N N 120 123.300 123.300 121.440 1.860 17768 6961 1 14 . 1 1 123 123 THR HA H 120 4.030 4.030 4.366 -0.336 17768 6962 1 14 . 1 1 123 123 THR CA C 120 64.800 64.800 63.250 1.550 17768 6963 1 14 . 1 1 123 123 THR CB C 120 68.400 68.400 69.515 -1.115 17768 6964 1 14 . 1 1 123 123 THR H H 120 9.700 9.700 8.395 1.305 17768 6965 1 14 . 1 1 124 124 LYS N N 121 125.500 125.500 126.179 -0.679 17768 6966 1 14 . 1 1 124 124 LYS HA H 121 4.550 4.550 4.725 -0.175 17768 6967 1 14 . 1 1 124 124 LYS CA C 121 54.300 54.300 55.473 -1.173 17768 6968 1 14 . 1 1 124 124 LYS H H 121 8.650 8.650 8.508 0.142 17768 6969 1 14 . 1 1 125 125 HIS N N 122 121.400 121.400 120.052 1.348 17768 6970 1 14 . 1 1 125 125 HIS HA H 122 5.080 5.080 5.231 -0.151 17768 6971 1 14 . 1 1 125 125 HIS CA C 122 51.600 51.600 54.193 -2.593 17768 6972 1 14 . 1 1 125 125 HIS CB C 122 31.600 31.600 31.940 -0.340 17768 6973 1 14 . 1 1 125 125 HIS H H 122 8.580 8.580 8.421 0.159 17768 6974 1 14 . 1 1 126 126 GLY N N 123 114.000 114.000 111.202 2.798 17768 6975 1 14 . 1 1 126 126 GLY CA C 123 44.200 44.200 44.455 -0.255 17768 6976 1 14 . 1 1 126 126 GLY H H 123 10.010 10.010 8.402 1.608 17768 6977 1 14 . 1 1 127 127 ILE N N 124 124.000 124.000 124.416 -0.416 17768 6978 1 14 . 1 1 127 127 ILE HA H 124 4.480 4.480 4.493 -0.013 17768 6979 1 14 . 1 1 127 127 ILE CA C 124 60.700 60.700 58.761 1.939 17768 6980 1 14 . 1 1 127 127 ILE CB C 124 41.100 41.100 39.989 1.111 17768 6981 1 14 . 1 1 127 127 ILE H H 124 8.740 8.740 8.038 0.702 17768 6982 1 14 . 1 1 128 128 ILE N N 125 126.200 126.200 130.925 -4.725 17768 6983 1 14 . 1 1 128 128 ILE HA H 125 4.780 4.780 4.412 0.368 17768 6984 1 14 . 1 1 128 128 ILE CA C 125 60.100 60.100 60.290 -0.190 17768 6985 1 14 . 1 1 128 128 ILE CB C 125 41.800 41.800 39.541 2.260 17768 6986 1 14 . 1 1 128 128 ILE H H 125 8.640 8.640 8.750 -0.110 17768 6987 1 14 . 1 1 129 129 LYS N N 126 126.300 126.300 129.173 -2.873 17768 6988 1 14 . 1 1 129 129 LYS HA H 126 5.410 5.410 4.972 0.438 17768 6989 1 14 . 1 1 129 129 LYS CA C 126 55.600 55.600 55.078 0.522 17768 6990 1 14 . 1 1 129 129 LYS CB C 126 36.100 36.100 35.033 1.067 17768 6991 1 14 . 1 1 129 129 LYS H H 126 8.990 8.990 8.582 0.408 17768 6992 1 14 . 1 1 130 130 VAL N N 127 126.300 126.300 123.444 2.856 17768 6993 1 14 . 1 1 130 130 VAL HA H 127 4.560 4.560 4.476 0.084 17768 6994 1 14 . 1 1 130 130 VAL CA C 127 61.100 61.100 59.510 1.590 17768 6995 1 14 . 1 1 130 130 VAL CB C 127 36.000 36.000 35.722 0.278 17768 6996 1 14 . 1 1 130 130 VAL H H 127 8.880 8.880 8.766 0.114 17768 6997 1 14 . 1 1 131 131 ARG N N 128 126.600 126.600 123.773 2.827 17768 6998 1 14 . 1 1 131 131 ARG HA H 128 4.960 4.960 5.289 -0.329 17768 6999 1 14 . 1 1 131 131 ARG CA C 128 55.600 55.600 53.573 2.027 17768 7000 1 14 . 1 1 131 131 ARG CB C 128 32.600 32.600 32.461 0.139 17768 7001 1 14 . 1 1 131 131 ARG H H 128 8.720 8.720 7.853 0.867 17768 7002 1 14 . 1 1 132 132 PHE N N 129 125.700 125.700 120.647 5.053 17768 7003 1 14 . 1 1 132 132 PHE HA H 129 5.610 5.610 5.593 0.017 17768 7004 1 14 . 1 1 132 132 PHE CA C 129 56.600 56.600 56.101 0.499 17768 7005 1 14 . 1 1 132 132 PHE CB C 129 42.400 42.400 42.402 -0.002 17768 7006 1 14 . 1 1 132 132 PHE H H 129 9.720 9.720 9.310 0.410 17768 7007 1 14 . 1 1 133 133 THR N N 130 114.700 114.700 117.979 -3.279 17768 7008 1 14 . 1 1 133 133 THR HA H 130 5.070 5.070 4.972 0.098 17768 7009 1 14 . 1 1 133 133 THR CA C 130 61.800 61.800 61.778 0.022 17768 7010 1 14 . 1 1 133 133 THR CB C 130 71.100 71.100 71.520 -0.420 17768 7011 1 14 . 1 1 133 133 THR H H 130 9.100 9.100 9.049 0.051 17768 7012 1 14 . 1 1 134 134 ILE N N 131 123.000 123.000 120.861 2.139 17768 7013 1 14 . 1 1 134 134 ILE CA C 131 61.400 61.400 60.030 1.370 17768 7014 1 14 . 1 1 134 134 ILE H H 131 8.400 8.400 8.102 0.298 17768 7015 1 15 . 1 1 6 6 TRP HA H 3 4.240 4.240 5.265 -1.025 17768 7016 1 15 . 1 1 6 6 TRP CB C 3 29.900 29.900 29.737 0.163 17768 7017 1 15 . 1 1 8 8 LEU CA C 5 57.800 57.800 56.904 0.896 17768 7018 1 15 . 1 1 8 8 LEU CB C 5 39.700 39.700 41.864 -2.163 17768 7019 1 15 . 1 1 9 9 ALA N N 6 122.500 122.500 122.308 0.192 17768 7020 1 15 . 1 1 9 9 ALA HA H 6 2.980 2.980 4.068 -1.088 17768 7021 1 15 . 1 1 9 9 ALA CA C 6 54.700 54.700 55.318 -0.618 17768 7022 1 15 . 1 1 9 9 ALA CB C 6 18.800 18.800 18.093 0.707 17768 7023 1 15 . 1 1 9 9 ALA H H 6 8.150 8.150 8.009 0.141 17768 7024 1 15 . 1 1 10 10 SER N N 7 112.300 112.300 113.432 -1.132 17768 7025 1 15 . 1 1 10 10 SER HA H 7 3.660 3.660 4.297 -0.637 17768 7026 1 15 . 1 1 10 10 SER CA C 7 62.300 62.300 61.933 0.367 17768 7027 1 15 . 1 1 10 10 SER H H 7 7.910 7.910 8.411 -0.501 17768 7028 1 15 . 1 1 11 11 ARG N N 8 122.300 122.300 120.519 1.781 17768 7029 1 15 . 1 1 11 11 ARG HA H 8 3.950 3.950 4.023 -0.073 17768 7030 1 15 . 1 1 11 11 ARG CA C 8 58.600 58.600 58.682 -0.082 17768 7031 1 15 . 1 1 11 11 ARG CB C 8 29.800 29.800 30.233 -0.433 17768 7032 1 15 . 1 1 11 11 ARG H H 8 7.390 7.390 7.617 -0.227 17768 7033 1 15 . 1 1 12 12 ALA N N 9 121.500 121.500 122.544 -1.044 17768 7034 1 15 . 1 1 12 12 ALA HA H 9 3.870 3.870 3.707 0.163 17768 7035 1 15 . 1 1 12 12 ALA CA C 9 55.000 55.000 54.440 0.560 17768 7036 1 15 . 1 1 12 12 ALA CB C 9 19.200 19.200 17.504 1.696 17768 7037 1 15 . 1 1 12 12 ALA H H 9 7.720 7.720 7.968 -0.248 17768 7038 1 15 . 1 1 13 13 LEU N N 10 119.000 119.000 117.529 1.471 17768 7039 1 15 . 1 1 13 13 LEU HA H 10 2.910 2.910 4.066 -1.156 17768 7040 1 15 . 1 1 13 13 LEU CA C 10 57.600 57.600 56.591 1.009 17768 7041 1 15 . 1 1 13 13 LEU CB C 10 40.000 40.000 39.736 0.264 17768 7042 1 15 . 1 1 13 13 LEU H H 10 7.940 7.940 7.469 0.471 17768 7043 1 15 . 1 1 14 14 GLN N N 11 119.300 119.300 119.490 -0.190 17768 7044 1 15 . 1 1 14 14 GLN HA H 11 3.350 3.350 3.920 -0.570 17768 7045 1 15 . 1 1 14 14 GLN CA C 11 60.700 60.700 58.825 1.875 17768 7046 1 15 . 1 1 14 14 GLN CB C 11 28.000 28.000 28.456 -0.456 17768 7047 1 15 . 1 1 14 14 GLN H H 11 7.390 7.390 8.169 -0.779 17768 7048 1 15 . 1 1 15 15 LYS N N 12 116.200 116.200 119.739 -3.539 17768 7049 1 15 . 1 1 15 15 LYS HA H 12 3.620 3.620 4.068 -0.448 17768 7050 1 15 . 1 1 15 15 LYS CA C 12 58.300 58.300 58.674 -0.374 17768 7051 1 15 . 1 1 15 15 LYS CB C 12 31.800 31.800 31.340 0.460 17768 7052 1 15 . 1 1 15 15 LYS H H 12 7.470 7.470 7.569 -0.099 17768 7053 1 15 . 1 1 16 16 ALA N N 13 121.700 121.700 122.249 -0.549 17768 7054 1 15 . 1 1 16 16 ALA HA H 13 4.170 4.170 4.219 -0.049 17768 7055 1 15 . 1 1 16 16 ALA CA C 13 55.400 55.400 55.100 0.300 17768 7056 1 15 . 1 1 16 16 ALA CB C 13 19.600 19.600 18.438 1.162 17768 7057 1 15 . 1 1 16 16 ALA H H 13 8.560 8.560 7.988 0.572 17768 7058 1 15 . 1 1 17 17 THR N N 14 108.700 108.700 116.874 -8.174 17768 7059 1 15 . 1 1 17 17 THR HA H 14 3.650 3.650 3.997 -0.347 17768 7060 1 15 . 1 1 17 17 THR CA C 14 66.500 66.500 67.106 -0.606 17768 7061 1 15 . 1 1 17 17 THR CB C 14 69.300 69.300 68.794 0.506 17768 7062 1 15 . 1 1 17 17 THR H H 14 8.210 8.210 8.205 0.005 17768 7063 1 15 . 1 1 18 18 VAL N N 15 122.600 122.600 121.316 1.284 17768 7064 1 15 . 1 1 18 18 VAL HA H 15 3.400 3.400 3.724 -0.324 17768 7065 1 15 . 1 1 18 18 VAL CA C 15 68.400 68.400 66.228 2.172 17768 7066 1 15 . 1 1 18 18 VAL CB C 15 31.500 31.500 31.804 -0.304 17768 7067 1 15 . 1 1 18 18 VAL H H 15 7.570 7.570 8.417 -0.847 17768 7068 1 15 . 1 1 19 19 GLU N N 16 117.400 117.400 120.226 -2.826 17768 7069 1 15 . 1 1 19 19 GLU HA H 16 4.170 4.170 4.079 0.091 17768 7070 1 15 . 1 1 19 19 GLU CA C 16 59.700 59.700 59.323 0.377 17768 7071 1 15 . 1 1 19 19 GLU CB C 16 29.200 29.200 29.301 -0.101 17768 7072 1 15 . 1 1 19 19 GLU H H 16 7.560 7.560 8.219 -0.659 17768 7073 1 15 . 1 1 20 20 ASN N N 17 120.900 120.900 119.105 1.795 17768 7074 1 15 . 1 1 20 20 ASN HA H 17 4.230 4.230 4.597 -0.367 17768 7075 1 15 . 1 1 20 20 ASN CA C 17 57.200 57.200 55.953 1.247 17768 7076 1 15 . 1 1 20 20 ASN CB C 17 37.900 37.900 38.144 -0.244 17768 7077 1 15 . 1 1 20 20 ASN H H 17 8.150 8.150 7.993 0.157 17768 7078 1 15 . 1 1 21 21 LEU N N 18 119.500 119.500 119.329 0.171 17768 7079 1 15 . 1 1 21 21 LEU HA H 18 3.920 3.920 4.072 -0.152 17768 7080 1 15 . 1 1 21 21 LEU CA C 18 60.100 60.100 57.928 2.172 17768 7081 1 15 . 1 1 21 21 LEU CB C 18 42.600 42.600 41.791 0.809 17768 7082 1 15 . 1 1 21 21 LEU H H 18 8.500 8.500 8.182 0.318 17768 7083 1 15 . 1 1 22 22 GLU N N 19 112.100 112.100 116.068 -3.968 17768 7084 1 15 . 1 1 22 22 GLU HA H 19 4.600 4.600 4.171 0.429 17768 7085 1 15 . 1 1 22 22 GLU CA C 19 58.700 58.700 58.043 0.657 17768 7086 1 15 . 1 1 22 22 GLU CB C 19 30.200 30.200 29.678 0.522 17768 7087 1 15 . 1 1 22 22 GLU H H 19 8.450 8.450 8.078 0.372 17768 7088 1 15 . 1 1 23 23 SER N N 20 110.300 110.300 115.009 -4.709 17768 7089 1 15 . 1 1 23 23 SER HA H 20 4.490 4.490 4.507 -0.017 17768 7090 1 15 . 1 1 23 23 SER CA C 20 58.600 58.600 60.270 -1.670 17768 7091 1 15 . 1 1 23 23 SER H H 20 7.570 7.570 7.786 -0.216 17768 7092 1 15 . 1 1 24 24 TYR N N 21 125.300 125.300 125.373 -0.073 17768 7093 1 15 . 1 1 24 24 TYR HA H 21 4.580 4.580 4.082 0.498 17768 7094 1 15 . 1 1 24 24 TYR CA C 21 57.700 57.700 55.775 1.925 17768 7095 1 15 . 1 1 24 24 TYR CB C 21 37.400 37.400 38.064 -0.664 17768 7096 1 15 . 1 1 24 24 TYR H H 21 7.560 7.560 8.059 -0.499 17768 7097 1 15 . 1 1 25 25 GLN N N 22 130.000 130.000 128.398 1.602 17768 7098 1 15 . 1 1 25 25 GLN HA H 22 3.850 3.850 3.849 0.001 17768 7099 1 15 . 1 1 25 25 GLN CA C 22 60.800 60.800 59.853 0.946 17768 7100 1 15 . 1 1 25 25 GLN CB C 22 26.300 26.300 25.369 0.931 17768 7101 1 15 . 1 1 25 25 GLN H H 22 8.710 8.710 8.473 0.237 17768 7102 1 15 . 1 1 26 26 PRO HA H 23 4.010 4.010 4.109 -0.099 17768 7103 1 15 . 1 1 27 27 LEU N N 24 112.400 112.400 117.731 -5.331 17768 7104 1 15 . 1 1 27 27 LEU HA H 24 4.210 4.210 4.223 -0.013 17768 7105 1 15 . 1 1 27 27 LEU CA C 24 57.300 57.300 57.030 0.270 17768 7106 1 15 . 1 1 27 27 LEU CB C 24 43.100 43.100 42.056 1.044 17768 7107 1 15 . 1 1 27 27 LEU H H 24 6.720 6.720 7.412 -0.692 17768 7108 1 15 . 1 1 28 28 MET N N 25 116.900 116.900 115.634 1.266 17768 7109 1 15 . 1 1 28 28 MET HA H 25 4.510 4.510 4.228 0.282 17768 7110 1 15 . 1 1 28 28 MET CA C 25 55.900 55.900 58.307 -2.407 17768 7111 1 15 . 1 1 28 28 MET CB C 25 29.100 29.100 32.209 -3.109 17768 7112 1 15 . 1 1 28 28 MET H H 25 7.620 7.620 8.069 -0.449 17768 7113 1 15 . 1 1 29 29 GLU N N 26 116.100 116.100 119.174 -3.074 17768 7114 1 15 . 1 1 29 29 GLU HA H 26 4.140 4.140 4.178 -0.038 17768 7115 1 15 . 1 1 29 29 GLU CA C 26 58.400 58.400 58.146 0.254 17768 7116 1 15 . 1 1 29 29 GLU CB C 26 30.300 30.300 29.665 0.635 17768 7117 1 15 . 1 1 29 29 GLU H H 26 8.060 8.060 7.756 0.304 17768 7118 1 15 . 1 1 30 30 MET N N 27 115.100 115.100 116.359 -1.259 17768 7119 1 15 . 1 1 30 30 MET HA H 27 4.450 4.450 4.499 -0.049 17768 7120 1 15 . 1 1 30 30 MET CA C 27 57.000 57.000 55.157 1.843 17768 7121 1 15 . 1 1 30 30 MET CB C 27 36.500 36.500 34.407 2.093 17768 7122 1 15 . 1 1 30 30 MET H H 27 7.920 7.920 7.435 0.485 17768 7123 1 15 . 1 1 31 31 VAL N N 28 107.100 107.100 114.736 -7.636 17768 7124 1 15 . 1 1 31 31 VAL HA H 28 4.710 4.710 4.714 -0.004 17768 7125 1 15 . 1 1 31 31 VAL CA C 28 58.600 58.600 59.996 -1.396 17768 7126 1 15 . 1 1 31 31 VAL CB C 28 36.500 36.500 34.575 1.925 17768 7127 1 15 . 1 1 31 31 VAL H H 28 7.180 7.180 7.709 -0.529 17768 7128 1 15 . 1 1 32 32 ASN N N 29 115.300 115.300 120.593 -5.293 17768 7129 1 15 . 1 1 32 32 ASN HA H 29 4.700 4.700 4.776 -0.076 17768 7130 1 15 . 1 1 32 32 ASN CA C 29 55.800 55.800 53.641 2.159 17768 7131 1 15 . 1 1 32 32 ASN CB C 29 40.400 40.400 39.634 0.766 17768 7132 1 15 . 1 1 32 32 ASN H H 29 8.670 8.670 8.620 0.050 17768 7133 1 15 . 1 1 33 33 GLN N N 30 108.900 108.900 118.260 -9.360 17768 7134 1 15 . 1 1 33 33 GLN HA H 30 4.620 4.620 4.542 0.078 17768 7135 1 15 . 1 1 33 33 GLN CA C 30 55.600 55.600 54.352 1.248 17768 7136 1 15 . 1 1 33 33 GLN CB C 30 30.400 30.400 29.326 1.074 17768 7137 1 15 . 1 1 33 33 GLN H H 30 7.190 7.190 8.150 -0.960 17768 7138 1 15 . 1 1 34 34 VAL N N 31 122.000 122.000 121.983 0.017 17768 7139 1 15 . 1 1 34 34 VAL HA H 31 4.910 4.910 4.901 0.009 17768 7140 1 15 . 1 1 34 34 VAL CA C 31 62.600 62.600 62.110 0.490 17768 7141 1 15 . 1 1 34 34 VAL CB C 31 33.800 33.800 30.866 2.934 17768 7142 1 15 . 1 1 34 34 VAL H H 31 8.860 8.860 8.174 0.686 17768 7143 1 15 . 1 1 35 35 THR N N 32 119.200 119.200 121.257 -2.057 17768 7144 1 15 . 1 1 35 35 THR HA H 32 4.900 4.900 4.733 0.167 17768 7145 1 15 . 1 1 35 35 THR CA C 32 59.100 59.100 59.846 -0.746 17768 7146 1 15 . 1 1 35 35 THR CB C 32 70.100 70.100 70.671 -0.572 17768 7147 1 15 . 1 1 35 35 THR H H 32 8.910 8.910 8.835 0.075 17768 7148 1 15 . 1 1 36 36 GLU H H 33 8.200 8.200 9.019 -0.819 17768 7149 1 15 . 1 1 38 38 PRO HA H 35 4.120 4.120 4.583 -0.463 17768 7150 1 15 . 1 1 39 39 GLY N N 36 111.100 111.100 111.983 -0.883 17768 7151 1 15 . 1 1 39 39 GLY CA C 36 44.700 44.700 45.886 -1.186 17768 7152 1 15 . 1 1 39 39 GLY H H 36 8.570 8.570 8.836 -0.266 17768 7153 1 15 . 1 1 40 40 LYS HA H 37 3.820 3.820 4.276 -0.456 17768 7154 1 15 . 1 1 40 40 LYS CA C 37 58.800 58.800 58.783 0.017 17768 7155 1 15 . 1 1 40 40 LYS CB C 37 32.600 32.600 31.503 1.097 17768 7156 1 15 . 1 1 40 40 LYS H H 37 7.070 7.070 7.741 -0.671 17768 7157 1 15 . 1 1 41 41 ASP N N 38 116.100 116.100 114.720 1.380 17768 7158 1 15 . 1 1 41 41 ASP HA H 38 4.570 4.570 4.863 -0.293 17768 7159 1 15 . 1 1 41 41 ASP CA C 38 53.500 53.500 52.497 1.003 17768 7160 1 15 . 1 1 41 41 ASP CB C 38 40.800 40.800 40.420 0.380 17768 7161 1 15 . 1 1 41 41 ASP H H 38 8.250 8.250 8.102 0.148 17768 7162 1 15 . 1 1 42 42 ASP N N 39 123.300 123.300 121.636 1.664 17768 7163 1 15 . 1 1 42 42 ASP HA H 39 4.450 4.450 4.734 -0.284 17768 7164 1 15 . 1 1 42 42 ASP CA C 39 53.500 53.500 51.756 1.744 17768 7165 1 15 . 1 1 42 42 ASP CB C 39 39.300 39.300 42.496 -3.196 17768 7166 1 15 . 1 1 42 42 ASP H H 39 7.070 7.070 7.732 -0.662 17768 7167 1 15 . 1 1 43 43 PRO HA H 40 4.300 4.300 4.071 0.229 17768 7168 1 15 . 1 1 43 43 PRO CA C 40 62.500 62.500 62.587 -0.087 17768 7169 1 15 . 1 1 43 43 PRO CB C 40 32.100 32.100 32.611 -0.512 17768 7170 1 15 . 1 1 44 44 TYR N N 41 122.700 122.700 118.382 4.318 17768 7171 1 15 . 1 1 44 44 TYR HA H 41 4.600 4.600 4.859 -0.259 17768 7172 1 15 . 1 1 44 44 TYR CA C 41 55.100 55.100 57.691 -2.591 17768 7173 1 15 . 1 1 44 44 TYR CB C 41 37.500 37.500 37.931 -0.431 17768 7174 1 15 . 1 1 44 44 TYR H H 41 8.200 8.200 8.326 -0.126 17768 7175 1 15 . 1 1 45 45 PRO HA H 42 5.600 5.600 5.120 0.480 17768 7176 1 15 . 1 1 45 45 PRO CA C 42 62.500 62.500 62.562 -0.062 17768 7177 1 15 . 1 1 45 45 PRO CB C 42 36.100 36.100 32.850 3.250 17768 7178 1 15 . 1 1 46 46 TYR N N 43 113.000 113.000 116.486 -3.486 17768 7179 1 15 . 1 1 46 46 TYR HA H 43 5.160 5.160 4.851 0.309 17768 7180 1 15 . 1 1 46 46 TYR CA C 43 57.700 57.700 57.580 0.120 17768 7181 1 15 . 1 1 46 46 TYR CB C 43 40.900 40.900 40.457 0.443 17768 7182 1 15 . 1 1 46 46 TYR H H 43 8.640 8.640 9.116 -0.476 17768 7183 1 15 . 1 1 47 47 VAL N N 44 118.300 118.300 120.284 -1.984 17768 7184 1 15 . 1 1 47 47 VAL HA H 44 5.500 5.500 4.888 0.612 17768 7185 1 15 . 1 1 47 47 VAL CA C 44 60.800 60.800 60.622 0.178 17768 7186 1 15 . 1 1 47 47 VAL CB C 44 35.300 35.300 35.293 0.007 17768 7187 1 15 . 1 1 47 47 VAL H H 44 8.210 8.210 8.185 0.025 17768 7188 1 15 . 1 1 48 48 VAL N N 45 127.100 127.100 122.577 4.523 17768 7189 1 15 . 1 1 48 48 VAL HA H 45 5.510 5.510 5.318 0.192 17768 7190 1 15 . 1 1 48 48 VAL CA C 45 59.700 59.700 59.173 0.527 17768 7191 1 15 . 1 1 48 48 VAL CB C 45 35.300 35.300 35.063 0.237 17768 7192 1 15 . 1 1 48 48 VAL H H 45 9.960 9.960 8.410 1.550 17768 7193 1 15 . 1 1 49 49 ILE N N 46 126.500 126.500 124.961 1.539 17768 7194 1 15 . 1 1 49 49 ILE HA H 46 3.990 3.990 4.599 -0.609 17768 7195 1 15 . 1 1 49 49 ILE CA C 46 60.900 60.900 60.855 0.046 17768 7196 1 15 . 1 1 49 49 ILE CB C 46 38.200 38.200 36.781 1.419 17768 7197 1 15 . 1 1 49 49 ILE H H 46 8.160 8.160 7.964 0.196 17768 7198 1 15 . 1 1 50 50 GLY N N 47 116.200 116.200 114.555 1.645 17768 7199 1 15 . 1 1 50 50 GLY CA C 47 44.900 44.900 45.509 -0.609 17768 7200 1 15 . 1 1 50 50 GLY H H 47 8.100 8.100 8.555 -0.455 17768 7201 1 15 . 1 1 51 51 ASP N N 48 118.000 118.000 118.677 -0.677 17768 7202 1 15 . 1 1 51 51 ASP HA H 48 4.490 4.490 5.106 -0.616 17768 7203 1 15 . 1 1 51 51 ASP CA C 48 54.900 54.900 53.387 1.513 17768 7204 1 15 . 1 1 51 51 ASP CB C 48 42.500 42.500 42.976 -0.476 17768 7205 1 15 . 1 1 51 51 ASP H H 48 8.150 8.150 8.275 -0.125 17768 7206 1 15 . 1 1 52 52 GLN N N 49 118.000 118.000 124.294 -6.294 17768 7207 1 15 . 1 1 52 52 GLN HA H 49 4.910 4.910 4.708 0.202 17768 7208 1 15 . 1 1 52 52 GLN CA C 49 55.000 55.000 54.687 0.313 17768 7209 1 15 . 1 1 52 52 GLN CB C 49 31.100 31.100 31.601 -0.500 17768 7210 1 15 . 1 1 52 52 GLN H H 49 8.400 8.400 8.557 -0.157 17768 7211 1 15 . 1 1 53 53 SER N N 50 115.900 115.900 115.123 0.777 17768 7212 1 15 . 1 1 53 53 SER CA C 50 58.200 58.200 58.481 -0.281 17768 7213 1 15 . 1 1 53 53 SER CB C 50 64.700 64.700 62.651 2.049 17768 7214 1 15 . 1 1 53 53 SER H H 50 8.770 8.770 8.437 0.333 17768 7215 1 15 . 1 1 56 56 PRO HA H 53 4.300 4.300 4.576 -0.276 17768 7216 1 15 . 1 1 57 57 PHE N N 54 126.200 126.200 126.236 -0.036 17768 7217 1 15 . 1 1 57 57 PHE HA H 54 4.860 4.860 4.743 0.117 17768 7218 1 15 . 1 1 57 57 PHE CA C 54 53.100 53.100 57.160 -4.060 17768 7219 1 15 . 1 1 57 57 PHE CB C 54 40.400 40.400 40.617 -0.217 17768 7220 1 15 . 1 1 57 57 PHE H H 54 8.620 8.620 8.733 -0.113 17768 7221 1 15 . 1 1 59 59 THR HA H 56 4.910 4.910 4.293 0.617 17768 7222 1 15 . 1 1 60 60 LYS N N 57 123.900 123.900 119.345 4.555 17768 7223 1 15 . 1 1 60 60 LYS HA H 57 4.670 4.670 4.618 0.052 17768 7224 1 15 . 1 1 60 60 LYS CA C 57 56.900 56.900 55.488 1.412 17768 7225 1 15 . 1 1 60 60 LYS CB C 57 31.400 31.400 33.594 -2.194 17768 7226 1 15 . 1 1 60 60 LYS H H 57 8.760 8.760 8.234 0.526 17768 7227 1 15 . 1 1 61 61 SER N N 58 113.900 113.900 114.884 -0.984 17768 7228 1 15 . 1 1 61 61 SER HA H 58 4.690 4.690 4.682 0.008 17768 7229 1 15 . 1 1 61 61 SER CA C 58 55.000 55.000 57.909 -2.909 17768 7230 1 15 . 1 1 61 61 SER CB C 58 63.000 63.000 64.183 -1.183 17768 7231 1 15 . 1 1 61 61 SER H H 58 8.400 8.400 8.274 0.126 17768 7232 1 15 . 1 1 66 66 ASN N N 63 117.100 117.100 118.351 -1.251 17768 7233 1 15 . 1 1 66 66 ASN HA H 63 5.660 5.660 5.378 0.282 17768 7234 1 15 . 1 1 66 66 ASN CA C 63 53.100 53.100 52.026 1.074 17768 7235 1 15 . 1 1 66 66 ASN CB C 63 41.400 41.400 41.713 -0.313 17768 7236 1 15 . 1 1 66 66 ASN H H 63 8.260 8.260 8.038 0.222 17768 7237 1 15 . 1 1 67 67 ILE N N 64 120.300 120.300 121.843 -1.543 17768 7238 1 15 . 1 1 67 67 ILE HA H 64 4.620 4.620 4.512 0.108 17768 7239 1 15 . 1 1 67 67 ILE CA C 64 61.300 61.300 59.151 2.149 17768 7240 1 15 . 1 1 67 67 ILE CB C 64 43.200 43.200 38.714 4.486 17768 7241 1 15 . 1 1 67 67 ILE H H 64 8.910 8.910 8.811 0.099 17768 7242 1 15 . 1 1 68 68 THR N N 65 124.100 124.100 119.684 4.416 17768 7243 1 15 . 1 1 68 68 THR HA H 65 5.490 5.490 4.560 0.930 17768 7244 1 15 . 1 1 68 68 THR CA C 65 61.900 61.900 60.635 1.265 17768 7245 1 15 . 1 1 68 68 THR CB C 65 70.200 70.200 69.934 0.266 17768 7246 1 15 . 1 1 68 68 THR H H 65 8.940 8.940 8.423 0.517 17768 7247 1 15 . 1 1 69 69 MET N N 66 126.700 126.700 122.772 3.928 17768 7248 1 15 . 1 1 69 69 MET HA H 66 5.050 5.050 4.787 0.263 17768 7249 1 15 . 1 1 69 69 MET CA C 66 55.100 55.100 54.825 0.275 17768 7250 1 15 . 1 1 69 69 MET CB C 66 38.100 38.100 36.533 1.567 17768 7251 1 15 . 1 1 69 69 MET H H 66 9.200 9.200 8.948 0.252 17768 7252 1 15 . 1 1 70 70 ASP N N 67 123.500 123.500 121.841 1.659 17768 7253 1 15 . 1 1 70 70 ASP HA H 67 5.410 5.410 5.451 -0.041 17768 7254 1 15 . 1 1 70 70 ASP CA C 67 53.000 53.000 52.691 0.309 17768 7255 1 15 . 1 1 70 70 ASP CB C 67 43.500 43.500 44.749 -1.250 17768 7256 1 15 . 1 1 70 70 ASP H H 67 7.720 7.720 8.022 -0.302 17768 7257 1 15 . 1 1 71 71 PHE N N 68 116.900 116.900 116.704 0.196 17768 7258 1 15 . 1 1 71 71 PHE HA H 68 4.830 4.830 5.338 -0.508 17768 7259 1 15 . 1 1 71 71 PHE CA C 68 57.000 57.000 55.028 1.972 17768 7260 1 15 . 1 1 71 71 PHE CB C 68 43.000 43.000 41.438 1.562 17768 7261 1 15 . 1 1 71 71 PHE H H 68 9.130 9.130 8.738 0.392 17768 7262 1 15 . 1 1 72 72 HIS N N 69 120.400 120.400 119.602 0.798 17768 7263 1 15 . 1 1 72 72 HIS HA H 69 5.430 5.430 4.872 0.558 17768 7264 1 15 . 1 1 72 72 HIS CA C 69 55.200 55.200 54.615 0.585 17768 7265 1 15 . 1 1 72 72 HIS CB C 69 35.100 35.100 31.828 3.272 17768 7266 1 15 . 1 1 72 72 HIS H H 69 9.350 9.350 9.323 0.027 17768 7267 1 15 . 1 1 73 73 VAL N N 70 124.900 124.900 124.052 0.848 17768 7268 1 15 . 1 1 73 73 VAL HA H 70 4.440 4.440 4.543 -0.103 17768 7269 1 15 . 1 1 73 73 VAL CA C 70 62.000 62.000 60.121 1.879 17768 7270 1 15 . 1 1 73 73 VAL CB C 70 34.300 34.300 34.032 0.268 17768 7271 1 15 . 1 1 73 73 VAL H H 70 9.610 9.610 8.719 0.891 17768 7272 1 15 . 1 1 74 74 TRP N N 71 129.500 129.500 128.067 1.433 17768 7273 1 15 . 1 1 74 74 TRP HA H 71 4.940 4.940 5.161 -0.221 17768 7274 1 15 . 1 1 74 74 TRP CA C 71 55.800 55.800 55.128 0.672 17768 7275 1 15 . 1 1 74 74 TRP CB C 71 31.000 31.000 32.851 -1.851 17768 7276 1 15 . 1 1 74 74 TRP H H 71 8.790 8.790 9.161 -0.371 17768 7277 1 15 . 1 1 75 75 GLY CA C 72 44.400 44.400 44.743 -0.343 17768 7278 1 15 . 1 1 76 76 GLY N N 73 105.500 105.500 108.883 -3.383 17768 7279 1 15 . 1 1 76 76 GLY CA C 73 44.800 44.800 45.758 -0.958 17768 7280 1 15 . 1 1 76 76 GLY H H 73 8.710 8.710 8.200 0.510 17768 7281 1 15 . 1 1 77 77 THR N N 74 114.200 114.200 117.879 -3.679 17768 7282 1 15 . 1 1 77 77 THR HA H 74 4.460 4.460 4.502 -0.042 17768 7283 1 15 . 1 1 77 77 THR CA C 74 62.700 62.700 62.700 -0.000 17768 7284 1 15 . 1 1 77 77 THR CB C 74 70.000 70.000 70.887 -0.887 17768 7285 1 15 . 1 1 77 77 THR H H 74 9.010 9.010 7.845 1.165 17768 7286 1 15 . 1 1 78 78 THR N N 75 110.800 110.800 116.407 -5.607 17768 7287 1 15 . 1 1 78 78 THR CA C 75 59.100 59.100 61.304 -2.204 17768 7288 1 15 . 1 1 78 78 THR H H 75 7.960 7.960 7.669 0.291 17768 7289 1 15 . 1 1 79 79 ARG CA C 76 60.300 60.300 59.213 1.087 17768 7290 1 15 . 1 1 79 79 ARG CB C 76 29.600 29.600 30.398 -0.798 17768 7291 1 15 . 1 1 80 80 ALA N N 77 120.500 120.500 120.064 0.436 17768 7292 1 15 . 1 1 80 80 ALA HA H 77 4.020 4.020 4.132 -0.112 17768 7293 1 15 . 1 1 80 80 ALA CA C 77 55.400 55.400 54.850 0.550 17768 7294 1 15 . 1 1 80 80 ALA CB C 77 18.700 18.700 18.409 0.291 17768 7295 1 15 . 1 1 80 80 ALA H H 77 8.290 8.290 8.413 -0.123 17768 7296 1 15 . 1 1 81 81 GLU N N 78 118.800 118.800 118.075 0.725 17768 7297 1 15 . 1 1 81 81 GLU HA H 78 4.040 4.040 4.079 -0.039 17768 7298 1 15 . 1 1 81 81 GLU CA C 78 59.700 59.700 58.977 0.723 17768 7299 1 15 . 1 1 81 81 GLU CB C 78 30.500 30.500 29.111 1.389 17768 7300 1 15 . 1 1 81 81 GLU H H 78 7.930 7.930 7.981 -0.051 17768 7301 1 15 . 1 1 82 82 ALA N N 79 119.700 119.700 121.809 -2.109 17768 7302 1 15 . 1 1 82 82 ALA HA H 79 3.880 3.880 4.072 -0.192 17768 7303 1 15 . 1 1 82 82 ALA CA C 79 55.500 55.500 55.656 -0.156 17768 7304 1 15 . 1 1 82 82 ALA CB C 79 18.400 18.400 18.363 0.037 17768 7305 1 15 . 1 1 82 82 ALA H H 79 7.470 7.470 7.700 -0.230 17768 7306 1 15 . 1 1 83 83 GLN N N 80 120.700 120.700 117.782 2.918 17768 7307 1 15 . 1 1 83 83 GLN HA H 80 3.830 3.830 4.231 -0.401 17768 7308 1 15 . 1 1 83 83 GLN CA C 80 59.200 59.200 57.683 1.517 17768 7309 1 15 . 1 1 83 83 GLN CB C 80 28.700 28.700 28.051 0.649 17768 7310 1 15 . 1 1 83 83 GLN H H 80 8.690 8.690 7.869 0.821 17768 7311 1 15 . 1 1 84 84 ASP N N 81 123.100 123.100 121.805 1.295 17768 7312 1 15 . 1 1 84 84 ASP HA H 81 4.370 4.370 4.451 -0.081 17768 7313 1 15 . 1 1 84 84 ASP CA C 81 58.500 58.500 57.393 1.107 17768 7314 1 15 . 1 1 84 84 ASP CB C 81 40.300 40.300 40.552 -0.252 17768 7315 1 15 . 1 1 84 84 ASP H H 81 8.480 8.480 7.972 0.508 17768 7316 1 15 . 1 1 85 85 ILE N N 82 119.300 119.300 116.213 3.087 17768 7317 1 15 . 1 1 85 85 ILE HA H 82 3.540 3.540 3.917 -0.377 17768 7318 1 15 . 1 1 85 85 ILE CA C 82 66.700 66.700 64.969 1.731 17768 7319 1 15 . 1 1 85 85 ILE CB C 82 38.500 38.500 37.915 0.585 17768 7320 1 15 . 1 1 85 85 ILE H H 82 8.340 8.340 8.384 -0.044 17768 7321 1 15 . 1 1 86 86 SER N N 83 114.800 114.800 117.918 -3.118 17768 7322 1 15 . 1 1 86 86 SER HA H 83 4.560 4.560 4.144 0.416 17768 7323 1 15 . 1 1 86 86 SER CA C 83 63.500 63.500 62.087 1.413 17768 7324 1 15 . 1 1 86 86 SER H H 83 7.880 7.880 8.255 -0.375 17768 7325 1 15 . 1 1 87 87 SER N N 84 117.400 117.400 119.780 -2.380 17768 7326 1 15 . 1 1 87 87 SER HA H 84 4.400 4.400 4.197 0.203 17768 7327 1 15 . 1 1 87 87 SER CA C 84 58.100 58.100 62.102 -4.002 17768 7328 1 15 . 1 1 87 87 SER H H 84 8.320 8.320 8.281 0.039 17768 7329 1 15 . 1 1 88 88 ARG N N 85 121.100 121.100 120.901 0.199 17768 7330 1 15 . 1 1 88 88 ARG HA H 85 4.090 4.090 4.332 -0.242 17768 7331 1 15 . 1 1 88 88 ARG CA C 85 58.700 58.700 58.312 0.388 17768 7332 1 15 . 1 1 88 88 ARG H H 85 7.780 7.780 7.900 -0.120 17768 7333 1 15 . 1 1 89 89 VAL N N 86 121.200 121.200 120.984 0.216 17768 7334 1 15 . 1 1 89 89 VAL HA H 86 3.360 3.360 3.688 -0.328 17768 7335 1 15 . 1 1 89 89 VAL CA C 86 67.500 67.500 66.235 1.265 17768 7336 1 15 . 1 1 89 89 VAL CB C 86 31.000 31.000 31.671 -0.671 17768 7337 1 15 . 1 1 89 89 VAL H H 86 8.190 8.190 7.999 0.191 17768 7338 1 15 . 1 1 90 90 LEU N N 87 117.500 117.500 119.638 -2.138 17768 7339 1 15 . 1 1 90 90 LEU HA H 87 3.690 3.690 3.942 -0.252 17768 7340 1 15 . 1 1 90 90 LEU CA C 87 58.300 58.300 58.175 0.125 17768 7341 1 15 . 1 1 90 90 LEU CB C 87 41.300 41.300 41.114 0.187 17768 7342 1 15 . 1 1 90 90 LEU H H 87 7.330 7.330 7.906 -0.576 17768 7343 1 15 . 1 1 91 91 GLU N N 88 118.500 118.500 119.858 -1.358 17768 7344 1 15 . 1 1 91 91 GLU HA H 88 3.620 3.620 3.969 -0.349 17768 7345 1 15 . 1 1 91 91 GLU CA C 88 59.100 59.100 58.932 0.168 17768 7346 1 15 . 1 1 91 91 GLU CB C 88 30.600 30.600 29.201 1.399 17768 7347 1 15 . 1 1 91 91 GLU H H 88 7.810 7.810 7.882 -0.072 17768 7348 1 15 . 1 1 92 92 ALA N N 89 121.800 121.800 121.051 0.749 17768 7349 1 15 . 1 1 92 92 ALA HA H 89 3.060 3.060 3.806 -0.746 17768 7350 1 15 . 1 1 92 92 ALA CA C 89 54.400 54.400 54.858 -0.458 17768 7351 1 15 . 1 1 92 92 ALA CB C 89 20.200 20.200 18.901 1.299 17768 7352 1 15 . 1 1 92 92 ALA H H 89 7.820 7.820 7.716 0.104 17768 7353 1 15 . 1 1 93 93 LEU N N 90 113.600 113.600 118.117 -4.517 17768 7354 1 15 . 1 1 93 93 LEU HA H 90 4.020 4.020 3.978 0.042 17768 7355 1 15 . 1 1 93 93 LEU CA C 90 57.200 57.200 58.280 -1.080 17768 7356 1 15 . 1 1 93 93 LEU CB C 90 43.700 43.700 42.052 1.648 17768 7357 1 15 . 1 1 93 93 LEU H H 90 7.570 7.570 8.146 -0.576 17768 7358 1 15 . 1 1 94 94 THR N N 91 102.400 102.400 108.844 -6.444 17768 7359 1 15 . 1 1 94 94 THR HA H 91 4.510 4.510 4.415 0.095 17768 7360 1 15 . 1 1 94 94 THR CA C 91 61.500 61.500 62.813 -1.313 17768 7361 1 15 . 1 1 94 94 THR CB C 91 71.300 71.300 68.599 2.701 17768 7362 1 15 . 1 1 94 94 THR H H 91 7.280 7.280 7.603 -0.323 17768 7363 1 15 . 1 1 95 95 TYR N N 92 123.600 123.600 122.636 0.964 17768 7364 1 15 . 1 1 95 95 TYR HA H 92 4.330 4.330 4.310 0.020 17768 7365 1 15 . 1 1 95 95 TYR CA C 92 59.700 59.700 59.843 -0.143 17768 7366 1 15 . 1 1 95 95 TYR CB C 92 37.600 37.600 39.446 -1.846 17768 7367 1 15 . 1 1 95 95 TYR H H 92 7.900 7.900 7.489 0.411 17768 7368 1 15 . 1 1 96 96 LYS N N 93 117.500 117.500 120.559 -3.059 17768 7369 1 15 . 1 1 96 96 LYS HA H 93 4.550 4.550 4.455 0.095 17768 7370 1 15 . 1 1 96 96 LYS CA C 93 53.700 53.700 52.332 1.368 17768 7371 1 15 . 1 1 96 96 LYS CB C 93 33.500 33.500 33.612 -0.112 17768 7372 1 15 . 1 1 96 96 LYS H H 93 7.000 7.000 7.505 -0.505 17768 7373 1 15 . 1 1 97 97 PRO HA H 94 4.370 4.370 4.484 -0.114 17768 7374 1 15 . 1 1 97 97 PRO CA C 94 63.600 63.600 62.053 1.547 17768 7375 1 15 . 1 1 97 97 PRO CB C 94 32.700 32.700 32.920 -0.220 17768 7376 1 15 . 1 1 98 98 LEU N N 95 125.400 125.400 121.083 4.317 17768 7377 1 15 . 1 1 98 98 LEU HA H 95 4.620 4.620 4.435 0.185 17768 7378 1 15 . 1 1 98 98 LEU CA C 95 53.800 53.800 54.641 -0.841 17768 7379 1 15 . 1 1 98 98 LEU CB C 95 43.600 43.600 40.869 2.731 17768 7380 1 15 . 1 1 98 98 LEU H H 95 8.380 8.380 8.606 -0.226 17768 7381 1 15 . 1 1 99 99 MET N N 96 123.100 123.100 123.845 -0.745 17768 7382 1 15 . 1 1 99 99 MET HA H 96 5.480 5.480 5.548 -0.068 17768 7383 1 15 . 1 1 99 99 MET CA C 96 55.200 55.200 54.624 0.576 17768 7384 1 15 . 1 1 99 99 MET CB C 96 37.200 37.200 36.989 0.211 17768 7385 1 15 . 1 1 99 99 MET H H 96 8.480 8.480 8.225 0.255 17768 7386 1 15 . 1 1 100 100 PHE N N 97 122.900 122.900 125.392 -2.492 17768 7387 1 15 . 1 1 100 100 PHE HA H 97 4.390 4.390 5.031 -0.641 17768 7388 1 15 . 1 1 100 100 PHE CA C 97 60.300 60.300 57.696 2.604 17768 7389 1 15 . 1 1 100 100 PHE CB C 97 43.100 43.100 41.589 1.512 17768 7390 1 15 . 1 1 100 100 PHE H H 97 8.640 8.640 9.434 -0.794 17768 7391 1 15 . 1 1 101 101 GLU N N 98 125.300 125.300 126.405 -1.105 17768 7392 1 15 . 1 1 101 101 GLU HA H 98 3.430 3.430 3.756 -0.326 17768 7393 1 15 . 1 1 101 101 GLU CA C 98 58.200 58.200 56.560 1.640 17768 7394 1 15 . 1 1 101 101 GLU CB C 98 28.400 28.400 28.005 0.395 17768 7395 1 15 . 1 1 101 101 GLU H H 98 8.640 8.640 8.991 -0.351 17768 7396 1 15 . 1 1 102 102 GLY N N 99 107.100 107.100 102.311 4.789 17768 7397 1 15 . 1 1 102 102 GLY CA C 99 45.700 45.700 44.988 0.712 17768 7398 1 15 . 1 1 102 102 GLY H H 99 8.250 8.250 8.097 0.153 17768 7399 1 15 . 1 1 103 103 PHE N N 100 120.200 120.200 123.532 -3.332 17768 7400 1 15 . 1 1 103 103 PHE HA H 100 4.730 4.730 4.559 0.171 17768 7401 1 15 . 1 1 103 103 PHE CA C 100 57.900 57.900 56.845 1.055 17768 7402 1 15 . 1 1 103 103 PHE CB C 100 43.000 43.000 39.657 3.343 17768 7403 1 15 . 1 1 103 103 PHE H H 100 8.310 8.310 7.803 0.507 17768 7404 1 15 . 1 1 104 104 THR N N 101 116.100 116.100 116.013 0.087 17768 7405 1 15 . 1 1 104 104 THR HA H 101 4.970 4.970 5.143 -0.173 17768 7406 1 15 . 1 1 104 104 THR CA C 101 61.900 61.900 60.923 0.977 17768 7407 1 15 . 1 1 104 104 THR CB C 101 71.400 71.400 70.438 0.962 17768 7408 1 15 . 1 1 104 104 THR H H 101 8.250 8.250 8.371 -0.121 17768 7409 1 15 . 1 1 105 105 PHE N N 102 123.200 123.200 120.442 2.758 17768 7410 1 15 . 1 1 105 105 PHE HA H 102 5.610 5.610 4.858 0.752 17768 7411 1 15 . 1 1 105 105 PHE CA C 102 55.600 55.600 56.067 -0.467 17768 7412 1 15 . 1 1 105 105 PHE CB C 102 42.600 42.600 41.770 0.830 17768 7413 1 15 . 1 1 105 105 PHE H H 102 8.840 8.840 8.360 0.480 17768 7414 1 15 . 1 1 106 106 VAL N N 103 120.000 120.000 123.116 -3.116 17768 7415 1 15 . 1 1 106 106 VAL HA H 103 4.500 4.500 4.446 0.054 17768 7416 1 15 . 1 1 106 106 VAL CA C 103 61.200 61.200 61.290 -0.090 17768 7417 1 15 . 1 1 106 106 VAL CB C 103 35.200 35.200 33.771 1.429 17768 7418 1 15 . 1 1 106 106 VAL H H 103 8.460 8.460 8.374 0.086 17768 7419 1 15 . 1 1 107 107 ALA N N 104 130.400 130.400 131.488 -1.088 17768 7420 1 15 . 1 1 107 107 ALA HA H 104 3.840 3.840 4.671 -0.831 17768 7421 1 15 . 1 1 107 107 ALA CA C 104 52.400 52.400 51.808 0.592 17768 7422 1 15 . 1 1 107 107 ALA CB C 104 17.800 17.800 19.815 -2.015 17768 7423 1 15 . 1 1 107 107 ALA H H 104 9.210 9.210 8.851 0.359 17768 7424 1 15 . 1 1 108 108 LYS N N 105 127.100 127.100 126.380 0.720 17768 7425 1 15 . 1 1 108 108 LYS HA H 105 4.230 4.230 4.455 -0.225 17768 7426 1 15 . 1 1 108 108 LYS CA C 105 56.200 56.200 56.342 -0.142 17768 7427 1 15 . 1 1 108 108 LYS H H 105 8.670 8.670 8.708 -0.038 17768 7428 1 15 . 1 1 115 115 VAL HA H 112 4.500 4.500 4.434 0.066 17768 7429 1 15 . 1 1 115 115 VAL CA C 112 62.200 62.200 60.973 1.227 17768 7430 1 15 . 1 1 115 115 VAL CB C 112 33.500 33.500 33.622 -0.122 17768 7431 1 15 . 1 1 116 116 ILE N N 113 125.200 125.200 126.101 -0.901 17768 7432 1 15 . 1 1 116 116 ILE HA H 113 4.520 4.520 4.302 0.218 17768 7433 1 15 . 1 1 116 116 ILE CA C 113 59.900 59.900 60.467 -0.567 17768 7434 1 15 . 1 1 116 116 ILE CB C 113 41.700 41.700 39.762 1.938 17768 7435 1 15 . 1 1 116 116 ILE H H 113 8.760 8.760 8.265 0.495 17768 7436 1 15 . 1 1 117 117 THR N N 114 119.000 119.000 121.972 -2.972 17768 7437 1 15 . 1 1 117 117 THR HA H 114 4.560 4.560 4.494 0.066 17768 7438 1 15 . 1 1 117 117 THR CA C 114 62.300 62.300 62.153 0.147 17768 7439 1 15 . 1 1 117 117 THR CB C 114 69.400 69.400 69.332 0.069 17768 7440 1 15 . 1 1 117 117 THR H H 114 8.380 8.380 8.396 -0.016 17768 7441 1 15 . 1 1 118 118 ASP N N 115 126.200 126.200 127.944 -1.744 17768 7442 1 15 . 1 1 118 118 ASP HA H 115 4.650 4.650 4.935 -0.285 17768 7443 1 15 . 1 1 118 118 ASP CA C 115 54.500 54.500 53.420 1.080 17768 7444 1 15 . 1 1 118 118 ASP CB C 115 43.300 43.300 43.102 0.198 17768 7445 1 15 . 1 1 118 118 ASP H H 115 8.920 8.920 8.617 0.303 17768 7446 1 15 . 1 1 119 119 THR HA H 116 3.990 3.990 3.979 0.011 17768 7447 1 15 . 1 1 119 119 THR CA C 116 64.800 64.800 64.774 0.026 17768 7448 1 15 . 1 1 119 119 THR CB C 116 69.200 69.200 68.971 0.229 17768 7449 1 15 . 1 1 120 120 ASP N N 117 120.500 120.500 119.376 1.124 17768 7450 1 15 . 1 1 120 120 ASP CA C 117 54.800 54.800 53.861 0.939 17768 7451 1 15 . 1 1 120 120 ASP CB C 117 39.700 39.700 40.663 -0.963 17768 7452 1 15 . 1 1 120 120 ASP H H 117 8.360 8.360 8.108 0.252 17768 7453 1 15 . 1 1 121 121 GLY N N 118 108.600 108.600 109.852 -1.252 17768 7454 1 15 . 1 1 121 121 GLY CA C 118 45.800 45.800 45.063 0.737 17768 7455 1 15 . 1 1 121 121 GLY H H 118 8.310 8.310 8.259 0.051 17768 7456 1 15 . 1 1 122 122 VAL N N 119 118.600 118.600 120.492 -1.892 17768 7457 1 15 . 1 1 122 122 VAL HA H 119 4.200 4.200 4.073 0.127 17768 7458 1 15 . 1 1 122 122 VAL CA C 119 63.200 63.200 62.182 1.018 17768 7459 1 15 . 1 1 122 122 VAL CB C 119 36.000 36.000 31.128 4.872 17768 7460 1 15 . 1 1 122 122 VAL H H 119 8.500 8.500 7.736 0.764 17768 7461 1 15 . 1 1 123 123 THR N N 120 123.300 123.300 124.797 -1.497 17768 7462 1 15 . 1 1 123 123 THR HA H 120 4.030 4.030 4.140 -0.110 17768 7463 1 15 . 1 1 123 123 THR CA C 120 64.800 64.800 63.448 1.352 17768 7464 1 15 . 1 1 123 123 THR CB C 120 68.400 68.400 69.053 -0.653 17768 7465 1 15 . 1 1 123 123 THR H H 120 9.700 9.700 8.545 1.155 17768 7466 1 15 . 1 1 124 124 LYS N N 121 125.500 125.500 128.774 -3.274 17768 7467 1 15 . 1 1 124 124 LYS HA H 121 4.550 4.550 4.518 0.032 17768 7468 1 15 . 1 1 124 124 LYS CA C 121 54.300 54.300 55.354 -1.054 17768 7469 1 15 . 1 1 124 124 LYS H H 121 8.650 8.650 8.679 -0.029 17768 7470 1 15 . 1 1 125 125 HIS N N 122 121.400 121.400 120.012 1.388 17768 7471 1 15 . 1 1 125 125 HIS HA H 122 5.080 5.080 5.226 -0.146 17768 7472 1 15 . 1 1 125 125 HIS CA C 122 51.600 51.600 53.877 -2.277 17768 7473 1 15 . 1 1 125 125 HIS CB C 122 31.600 31.600 32.727 -1.127 17768 7474 1 15 . 1 1 125 125 HIS H H 122 8.580 8.580 8.104 0.476 17768 7475 1 15 . 1 1 126 126 GLY N N 123 114.000 114.000 108.689 5.311 17768 7476 1 15 . 1 1 126 126 GLY CA C 123 44.200 44.200 44.334 -0.134 17768 7477 1 15 . 1 1 126 126 GLY H H 123 10.010 10.010 8.966 1.044 17768 7478 1 15 . 1 1 127 127 ILE N N 124 124.000 124.000 125.356 -1.356 17768 7479 1 15 . 1 1 127 127 ILE HA H 124 4.480 4.480 4.414 0.066 17768 7480 1 15 . 1 1 127 127 ILE CA C 124 60.700 60.700 59.599 1.101 17768 7481 1 15 . 1 1 127 127 ILE CB C 124 41.100 41.100 38.609 2.491 17768 7482 1 15 . 1 1 127 127 ILE H H 124 8.740 8.740 8.527 0.213 17768 7483 1 15 . 1 1 128 128 ILE N N 125 126.200 126.200 130.083 -3.883 17768 7484 1 15 . 1 1 128 128 ILE HA H 125 4.780 4.780 4.444 0.336 17768 7485 1 15 . 1 1 128 128 ILE CA C 125 60.100 60.100 60.263 -0.163 17768 7486 1 15 . 1 1 128 128 ILE CB C 125 41.800 41.800 40.239 1.561 17768 7487 1 15 . 1 1 128 128 ILE H H 125 8.640 8.640 8.774 -0.134 17768 7488 1 15 . 1 1 129 129 LYS N N 126 126.300 126.300 128.094 -1.794 17768 7489 1 15 . 1 1 129 129 LYS HA H 126 5.410 5.410 5.014 0.396 17768 7490 1 15 . 1 1 129 129 LYS CA C 126 55.600 55.600 54.802 0.798 17768 7491 1 15 . 1 1 129 129 LYS CB C 126 36.100 36.100 34.928 1.172 17768 7492 1 15 . 1 1 129 129 LYS H H 126 8.990 8.990 8.508 0.482 17768 7493 1 15 . 1 1 130 130 VAL N N 127 126.300 126.300 124.072 2.228 17768 7494 1 15 . 1 1 130 130 VAL HA H 127 4.560 4.560 4.679 -0.119 17768 7495 1 15 . 1 1 130 130 VAL CA C 127 61.100 61.100 60.270 0.830 17768 7496 1 15 . 1 1 130 130 VAL CB C 127 36.000 36.000 36.914 -0.914 17768 7497 1 15 . 1 1 130 130 VAL H H 127 8.880 8.880 8.931 -0.051 17768 7498 1 15 . 1 1 131 131 ARG N N 128 126.600 126.600 119.771 6.829 17768 7499 1 15 . 1 1 131 131 ARG HA H 128 4.960 4.960 4.348 0.612 17768 7500 1 15 . 1 1 131 131 ARG CA C 128 55.600 55.600 53.886 1.714 17768 7501 1 15 . 1 1 131 131 ARG CB C 128 32.600 32.600 33.120 -0.520 17768 7502 1 15 . 1 1 131 131 ARG H H 128 8.720 8.720 8.118 0.602 17768 7503 1 15 . 1 1 132 132 PHE N N 129 125.700 125.700 120.042 5.658 17768 7504 1 15 . 1 1 132 132 PHE HA H 129 5.610 5.610 5.531 0.079 17768 7505 1 15 . 1 1 132 132 PHE CA C 129 56.600 56.600 55.693 0.907 17768 7506 1 15 . 1 1 132 132 PHE CB C 129 42.400 42.400 41.786 0.614 17768 7507 1 15 . 1 1 132 132 PHE H H 129 9.720 9.720 8.164 1.556 17768 7508 1 15 . 1 1 133 133 THR N N 130 114.700 114.700 118.806 -4.106 17768 7509 1 15 . 1 1 133 133 THR HA H 130 5.070 5.070 4.870 0.200 17768 7510 1 15 . 1 1 133 133 THR CA C 130 61.800 61.800 62.184 -0.384 17768 7511 1 15 . 1 1 133 133 THR CB C 130 71.100 71.100 70.246 0.855 17768 7512 1 15 . 1 1 133 133 THR H H 130 9.100 9.100 9.126 -0.026 17768 7513 1 15 . 1 1 134 134 ILE N N 131 123.000 123.000 122.389 0.611 17768 7514 1 15 . 1 1 134 134 ILE CA C 131 61.400 61.400 59.865 1.535 17768 7515 1 15 . 1 1 134 134 ILE H H 131 8.400 8.400 8.120 0.280 17768 7516 1 16 . 1 1 6 6 TRP HA H 3 4.240 4.240 4.751 -0.511 17768 7517 1 16 . 1 1 6 6 TRP CB C 3 29.900 29.900 30.107 -0.207 17768 7518 1 16 . 1 1 8 8 LEU CA C 5 57.800 57.800 57.077 0.723 17768 7519 1 16 . 1 1 8 8 LEU CB C 5 39.700 39.700 40.453 -0.753 17768 7520 1 16 . 1 1 9 9 ALA N N 6 122.500 122.500 121.672 0.828 17768 7521 1 16 . 1 1 9 9 ALA HA H 6 2.980 2.980 4.309 -1.329 17768 7522 1 16 . 1 1 9 9 ALA CA C 6 54.700 54.700 55.203 -0.503 17768 7523 1 16 . 1 1 9 9 ALA CB C 6 18.800 18.800 17.287 1.513 17768 7524 1 16 . 1 1 9 9 ALA H H 6 8.150 8.150 8.152 -0.002 17768 7525 1 16 . 1 1 10 10 SER N N 7 112.300 112.300 114.974 -2.674 17768 7526 1 16 . 1 1 10 10 SER HA H 7 3.660 3.660 4.033 -0.373 17768 7527 1 16 . 1 1 10 10 SER CA C 7 62.300 62.300 61.018 1.282 17768 7528 1 16 . 1 1 10 10 SER H H 7 7.910 7.910 8.024 -0.114 17768 7529 1 16 . 1 1 11 11 ARG N N 8 122.300 122.300 119.530 2.770 17768 7530 1 16 . 1 1 11 11 ARG HA H 8 3.950 3.950 4.043 -0.093 17768 7531 1 16 . 1 1 11 11 ARG CA C 8 58.600 58.600 58.031 0.569 17768 7532 1 16 . 1 1 11 11 ARG CB C 8 29.800 29.800 30.026 -0.226 17768 7533 1 16 . 1 1 11 11 ARG H H 8 7.390 7.390 8.264 -0.874 17768 7534 1 16 . 1 1 12 12 ALA N N 9 121.500 121.500 123.381 -1.881 17768 7535 1 16 . 1 1 12 12 ALA HA H 9 3.870 3.870 3.803 0.067 17768 7536 1 16 . 1 1 12 12 ALA CA C 9 55.000 55.000 54.313 0.687 17768 7537 1 16 . 1 1 12 12 ALA CB C 9 19.200 19.200 17.364 1.836 17768 7538 1 16 . 1 1 12 12 ALA H H 9 7.720 7.720 7.445 0.275 17768 7539 1 16 . 1 1 13 13 LEU N N 10 119.000 119.000 119.648 -0.648 17768 7540 1 16 . 1 1 13 13 LEU HA H 10 2.910 2.910 3.909 -0.999 17768 7541 1 16 . 1 1 13 13 LEU CA C 10 57.600 57.600 58.056 -0.456 17768 7542 1 16 . 1 1 13 13 LEU CB C 10 40.000 40.000 40.490 -0.490 17768 7543 1 16 . 1 1 13 13 LEU H H 10 7.940 7.940 7.568 0.372 17768 7544 1 16 . 1 1 14 14 GLN N N 11 119.300 119.300 118.050 1.250 17768 7545 1 16 . 1 1 14 14 GLN HA H 11 3.350 3.350 3.928 -0.578 17768 7546 1 16 . 1 1 14 14 GLN CA C 11 60.700 60.700 58.896 1.804 17768 7547 1 16 . 1 1 14 14 GLN CB C 11 28.000 28.000 28.137 -0.136 17768 7548 1 16 . 1 1 14 14 GLN H H 11 7.390 7.390 8.004 -0.614 17768 7549 1 16 . 1 1 15 15 LYS N N 12 116.200 116.200 120.490 -4.290 17768 7550 1 16 . 1 1 15 15 LYS HA H 12 3.620 3.620 4.316 -0.696 17768 7551 1 16 . 1 1 15 15 LYS CA C 12 58.300 58.300 58.644 -0.344 17768 7552 1 16 . 1 1 15 15 LYS CB C 12 31.800 31.800 31.341 0.459 17768 7553 1 16 . 1 1 15 15 LYS H H 12 7.470 7.470 7.458 0.012 17768 7554 1 16 . 1 1 16 16 ALA N N 13 121.700 121.700 122.234 -0.534 17768 7555 1 16 . 1 1 16 16 ALA HA H 13 4.170 4.170 4.187 -0.017 17768 7556 1 16 . 1 1 16 16 ALA CA C 13 55.400 55.400 55.084 0.317 17768 7557 1 16 . 1 1 16 16 ALA CB C 13 19.600 19.600 18.620 0.980 17768 7558 1 16 . 1 1 16 16 ALA H H 13 8.560 8.560 8.248 0.312 17768 7559 1 16 . 1 1 17 17 THR N N 14 108.700 108.700 117.110 -8.410 17768 7560 1 16 . 1 1 17 17 THR HA H 14 3.650 3.650 4.081 -0.431 17768 7561 1 16 . 1 1 17 17 THR CA C 14 66.500 66.500 67.181 -0.681 17768 7562 1 16 . 1 1 17 17 THR CB C 14 69.300 69.300 68.982 0.318 17768 7563 1 16 . 1 1 17 17 THR H H 14 8.210 8.210 8.129 0.081 17768 7564 1 16 . 1 1 18 18 VAL N N 15 122.600 122.600 121.511 1.089 17768 7565 1 16 . 1 1 18 18 VAL HA H 15 3.400 3.400 3.793 -0.393 17768 7566 1 16 . 1 1 18 18 VAL CA C 15 68.400 68.400 66.439 1.961 17768 7567 1 16 . 1 1 18 18 VAL CB C 15 31.500 31.500 31.884 -0.383 17768 7568 1 16 . 1 1 18 18 VAL H H 15 7.570 7.570 8.689 -1.119 17768 7569 1 16 . 1 1 19 19 GLU N N 16 117.400 117.400 120.070 -2.670 17768 7570 1 16 . 1 1 19 19 GLU HA H 16 4.170 4.170 4.146 0.024 17768 7571 1 16 . 1 1 19 19 GLU CA C 16 59.700 59.700 59.394 0.306 17768 7572 1 16 . 1 1 19 19 GLU CB C 16 29.200 29.200 29.142 0.058 17768 7573 1 16 . 1 1 19 19 GLU H H 16 7.560 7.560 8.183 -0.623 17768 7574 1 16 . 1 1 20 20 ASN N N 17 120.900 120.900 119.495 1.405 17768 7575 1 16 . 1 1 20 20 ASN HA H 17 4.230 4.230 4.638 -0.408 17768 7576 1 16 . 1 1 20 20 ASN CA C 17 57.200 57.200 55.961 1.239 17768 7577 1 16 . 1 1 20 20 ASN CB C 17 37.900 37.900 37.781 0.119 17768 7578 1 16 . 1 1 20 20 ASN H H 17 8.150 8.150 8.100 0.050 17768 7579 1 16 . 1 1 21 21 LEU N N 18 119.500 119.500 121.309 -1.809 17768 7580 1 16 . 1 1 21 21 LEU HA H 18 3.920 3.920 4.163 -0.243 17768 7581 1 16 . 1 1 21 21 LEU CA C 18 60.100 60.100 58.542 1.558 17768 7582 1 16 . 1 1 21 21 LEU CB C 18 42.600 42.600 41.768 0.832 17768 7583 1 16 . 1 1 21 21 LEU H H 18 8.500 8.500 8.323 0.177 17768 7584 1 16 . 1 1 22 22 GLU N N 19 112.100 112.100 115.570 -3.470 17768 7585 1 16 . 1 1 22 22 GLU HA H 19 4.600 4.600 4.204 0.396 17768 7586 1 16 . 1 1 22 22 GLU CA C 19 58.700 58.700 58.285 0.415 17768 7587 1 16 . 1 1 22 22 GLU CB C 19 30.200 30.200 29.529 0.671 17768 7588 1 16 . 1 1 22 22 GLU H H 19 8.450 8.450 8.117 0.333 17768 7589 1 16 . 1 1 23 23 SER N N 20 110.300 110.300 115.104 -4.804 17768 7590 1 16 . 1 1 23 23 SER HA H 20 4.490 4.490 4.488 0.002 17768 7591 1 16 . 1 1 23 23 SER CA C 20 58.600 58.600 60.497 -1.897 17768 7592 1 16 . 1 1 23 23 SER H H 20 7.570 7.570 7.684 -0.114 17768 7593 1 16 . 1 1 24 24 TYR N N 21 125.300 125.300 124.902 0.398 17768 7594 1 16 . 1 1 24 24 TYR HA H 21 4.580 4.580 4.099 0.481 17768 7595 1 16 . 1 1 24 24 TYR CA C 21 57.700 57.700 56.048 1.652 17768 7596 1 16 . 1 1 24 24 TYR CB C 21 37.400 37.400 37.504 -0.103 17768 7597 1 16 . 1 1 24 24 TYR H H 21 7.560 7.560 7.997 -0.437 17768 7598 1 16 . 1 1 25 25 GLN N N 22 130.000 130.000 127.520 2.480 17768 7599 1 16 . 1 1 25 25 GLN HA H 22 3.850 3.850 3.877 -0.027 17768 7600 1 16 . 1 1 25 25 GLN CA C 22 60.800 60.800 59.824 0.976 17768 7601 1 16 . 1 1 25 25 GLN CB C 22 26.300 26.300 26.079 0.221 17768 7602 1 16 . 1 1 25 25 GLN H H 22 8.710 8.710 8.025 0.685 17768 7603 1 16 . 1 1 26 26 PRO HA H 23 4.010 4.010 4.172 -0.162 17768 7604 1 16 . 1 1 27 27 LEU N N 24 112.400 112.400 112.985 -0.585 17768 7605 1 16 . 1 1 27 27 LEU HA H 24 4.210 4.210 4.521 -0.311 17768 7606 1 16 . 1 1 27 27 LEU CA C 24 57.300 57.300 56.142 1.158 17768 7607 1 16 . 1 1 27 27 LEU CB C 24 43.100 43.100 41.211 1.889 17768 7608 1 16 . 1 1 27 27 LEU H H 24 6.720 6.720 7.754 -1.034 17768 7609 1 16 . 1 1 28 28 MET N N 25 116.900 116.900 116.876 0.024 17768 7610 1 16 . 1 1 28 28 MET HA H 25 4.510 4.510 4.192 0.318 17768 7611 1 16 . 1 1 28 28 MET CA C 25 55.900 55.900 56.938 -1.038 17768 7612 1 16 . 1 1 28 28 MET CB C 25 29.100 29.100 31.817 -2.717 17768 7613 1 16 . 1 1 28 28 MET H H 25 7.620 7.620 7.428 0.193 17768 7614 1 16 . 1 1 29 29 GLU N N 26 116.100 116.100 115.065 1.035 17768 7615 1 16 . 1 1 29 29 GLU HA H 26 4.140 4.140 4.290 -0.150 17768 7616 1 16 . 1 1 29 29 GLU CA C 26 58.400 58.400 57.475 0.925 17768 7617 1 16 . 1 1 29 29 GLU CB C 26 30.300 30.300 29.213 1.087 17768 7618 1 16 . 1 1 29 29 GLU H H 26 8.060 8.060 8.268 -0.208 17768 7619 1 16 . 1 1 30 30 MET N N 27 115.100 115.100 118.058 -2.958 17768 7620 1 16 . 1 1 30 30 MET HA H 27 4.450 4.450 4.512 -0.062 17768 7621 1 16 . 1 1 30 30 MET CA C 27 57.000 57.000 55.633 1.367 17768 7622 1 16 . 1 1 30 30 MET CB C 27 36.500 36.500 34.812 1.688 17768 7623 1 16 . 1 1 30 30 MET H H 27 7.920 7.920 7.458 0.462 17768 7624 1 16 . 1 1 31 31 VAL N N 28 107.100 107.100 112.846 -5.746 17768 7625 1 16 . 1 1 31 31 VAL HA H 28 4.710 4.710 4.680 0.030 17768 7626 1 16 . 1 1 31 31 VAL CA C 28 58.600 58.600 60.074 -1.474 17768 7627 1 16 . 1 1 31 31 VAL CB C 28 36.500 36.500 34.622 1.878 17768 7628 1 16 . 1 1 31 31 VAL H H 28 7.180 7.180 7.676 -0.496 17768 7629 1 16 . 1 1 32 32 ASN N N 29 115.300 115.300 120.633 -5.333 17768 7630 1 16 . 1 1 32 32 ASN HA H 29 4.700 4.700 4.929 -0.229 17768 7631 1 16 . 1 1 32 32 ASN CA C 29 55.800 55.800 54.170 1.630 17768 7632 1 16 . 1 1 32 32 ASN CB C 29 40.400 40.400 40.037 0.363 17768 7633 1 16 . 1 1 32 32 ASN H H 29 8.670 8.670 8.375 0.295 17768 7634 1 16 . 1 1 33 33 GLN N N 30 108.900 108.900 119.207 -10.307 17768 7635 1 16 . 1 1 33 33 GLN HA H 30 4.620 4.620 4.654 -0.034 17768 7636 1 16 . 1 1 33 33 GLN CA C 30 55.600 55.600 54.708 0.892 17768 7637 1 16 . 1 1 33 33 GLN CB C 30 30.400 30.400 28.185 2.215 17768 7638 1 16 . 1 1 33 33 GLN H H 30 7.190 7.190 8.518 -1.328 17768 7639 1 16 . 1 1 34 34 VAL N N 31 122.000 122.000 121.786 0.214 17768 7640 1 16 . 1 1 34 34 VAL HA H 31 4.910 4.910 4.926 -0.016 17768 7641 1 16 . 1 1 34 34 VAL CA C 31 62.600 62.600 62.123 0.477 17768 7642 1 16 . 1 1 34 34 VAL CB C 31 33.800 33.800 32.842 0.959 17768 7643 1 16 . 1 1 34 34 VAL H H 31 8.860 8.860 7.747 1.113 17768 7644 1 16 . 1 1 35 35 THR N N 32 119.200 119.200 122.823 -3.623 17768 7645 1 16 . 1 1 35 35 THR HA H 32 4.900 4.900 4.712 0.188 17768 7646 1 16 . 1 1 35 35 THR CA C 32 59.100 59.100 59.548 -0.448 17768 7647 1 16 . 1 1 35 35 THR CB C 32 70.100 70.100 70.936 -0.836 17768 7648 1 16 . 1 1 35 35 THR H H 32 8.910 8.910 8.943 -0.033 17768 7649 1 16 . 1 1 36 36 GLU H H 33 8.200 8.200 8.842 -0.642 17768 7650 1 16 . 1 1 38 38 PRO HA H 35 4.120 4.120 4.508 -0.388 17768 7651 1 16 . 1 1 39 39 GLY N N 36 111.100 111.100 112.162 -1.062 17768 7652 1 16 . 1 1 39 39 GLY CA C 36 44.700 44.700 45.465 -0.765 17768 7653 1 16 . 1 1 39 39 GLY H H 36 8.570 8.570 8.885 -0.315 17768 7654 1 16 . 1 1 40 40 LYS HA H 37 3.820 3.820 4.394 -0.574 17768 7655 1 16 . 1 1 40 40 LYS CA C 37 58.800 58.800 58.255 0.544 17768 7656 1 16 . 1 1 40 40 LYS CB C 37 32.600 32.600 32.236 0.364 17768 7657 1 16 . 1 1 40 40 LYS H H 37 7.070 7.070 8.644 -1.574 17768 7658 1 16 . 1 1 41 41 ASP N N 38 116.100 116.100 115.669 0.431 17768 7659 1 16 . 1 1 41 41 ASP HA H 38 4.570 4.570 4.705 -0.135 17768 7660 1 16 . 1 1 41 41 ASP CA C 38 53.500 53.500 52.645 0.855 17768 7661 1 16 . 1 1 41 41 ASP CB C 38 40.800 40.800 39.794 1.006 17768 7662 1 16 . 1 1 41 41 ASP H H 38 8.250 8.250 8.197 0.053 17768 7663 1 16 . 1 1 42 42 ASP N N 39 123.300 123.300 122.397 0.903 17768 7664 1 16 . 1 1 42 42 ASP HA H 39 4.450 4.450 4.776 -0.326 17768 7665 1 16 . 1 1 42 42 ASP CA C 39 53.500 53.500 52.117 1.383 17768 7666 1 16 . 1 1 42 42 ASP CB C 39 39.300 39.300 40.854 -1.554 17768 7667 1 16 . 1 1 42 42 ASP H H 39 7.070 7.070 7.397 -0.327 17768 7668 1 16 . 1 1 43 43 PRO HA H 40 4.300 4.300 4.246 0.054 17768 7669 1 16 . 1 1 43 43 PRO CA C 40 62.500 62.500 63.565 -1.065 17768 7670 1 16 . 1 1 43 43 PRO CB C 40 32.100 32.100 32.141 -0.041 17768 7671 1 16 . 1 1 44 44 TYR N N 41 122.700 122.700 121.532 1.168 17768 7672 1 16 . 1 1 44 44 TYR HA H 41 4.600 4.600 4.839 -0.239 17768 7673 1 16 . 1 1 44 44 TYR CA C 41 55.100 55.100 55.999 -0.899 17768 7674 1 16 . 1 1 44 44 TYR CB C 41 37.500 37.500 38.511 -1.011 17768 7675 1 16 . 1 1 44 44 TYR H H 41 8.200 8.200 8.584 -0.384 17768 7676 1 16 . 1 1 45 45 PRO HA H 42 5.600 5.600 5.007 0.593 17768 7677 1 16 . 1 1 45 45 PRO CA C 42 62.500 62.500 62.653 -0.153 17768 7678 1 16 . 1 1 45 45 PRO CB C 42 36.100 36.100 33.205 2.895 17768 7679 1 16 . 1 1 46 46 TYR N N 43 113.000 113.000 115.737 -2.737 17768 7680 1 16 . 1 1 46 46 TYR HA H 43 5.160 5.160 4.741 0.419 17768 7681 1 16 . 1 1 46 46 TYR CA C 43 57.700 57.700 56.815 0.885 17768 7682 1 16 . 1 1 46 46 TYR CB C 43 40.900 40.900 39.532 1.368 17768 7683 1 16 . 1 1 46 46 TYR H H 43 8.640 8.640 9.070 -0.430 17768 7684 1 16 . 1 1 47 47 VAL N N 44 118.300 118.300 119.765 -1.465 17768 7685 1 16 . 1 1 47 47 VAL HA H 44 5.500 5.500 4.751 0.749 17768 7686 1 16 . 1 1 47 47 VAL CA C 44 60.800 60.800 60.793 0.007 17768 7687 1 16 . 1 1 47 47 VAL CB C 44 35.300 35.300 35.914 -0.614 17768 7688 1 16 . 1 1 47 47 VAL H H 44 8.210 8.210 8.078 0.132 17768 7689 1 16 . 1 1 48 48 VAL N N 45 127.100 127.100 121.007 6.093 17768 7690 1 16 . 1 1 48 48 VAL HA H 45 5.510 5.510 5.312 0.198 17768 7691 1 16 . 1 1 48 48 VAL CA C 45 59.700 59.700 58.667 1.033 17768 7692 1 16 . 1 1 48 48 VAL CB C 45 35.300 35.300 35.283 0.017 17768 7693 1 16 . 1 1 48 48 VAL H H 45 9.960 9.960 8.722 1.238 17768 7694 1 16 . 1 1 49 49 ILE N N 46 126.500 126.500 122.640 3.860 17768 7695 1 16 . 1 1 49 49 ILE HA H 46 3.990 3.990 4.666 -0.676 17768 7696 1 16 . 1 1 49 49 ILE CA C 46 60.900 60.900 60.226 0.674 17768 7697 1 16 . 1 1 49 49 ILE CB C 46 38.200 38.200 37.345 0.855 17768 7698 1 16 . 1 1 49 49 ILE H H 46 8.160 8.160 8.201 -0.041 17768 7699 1 16 . 1 1 50 50 GLY N N 47 116.200 116.200 113.365 2.835 17768 7700 1 16 . 1 1 50 50 GLY CA C 47 44.900 44.900 44.752 0.148 17768 7701 1 16 . 1 1 50 50 GLY H H 47 8.100 8.100 8.698 -0.598 17768 7702 1 16 . 1 1 51 51 ASP N N 48 118.000 118.000 119.601 -1.601 17768 7703 1 16 . 1 1 51 51 ASP HA H 48 4.490 4.490 4.832 -0.342 17768 7704 1 16 . 1 1 51 51 ASP CA C 48 54.900 54.900 53.666 1.234 17768 7705 1 16 . 1 1 51 51 ASP CB C 48 42.500 42.500 43.492 -0.992 17768 7706 1 16 . 1 1 51 51 ASP H H 48 8.150 8.150 8.293 -0.143 17768 7707 1 16 . 1 1 52 52 GLN N N 49 118.000 118.000 124.613 -6.613 17768 7708 1 16 . 1 1 52 52 GLN HA H 49 4.910 4.910 4.531 0.379 17768 7709 1 16 . 1 1 52 52 GLN CA C 49 55.000 55.000 55.009 -0.009 17768 7710 1 16 . 1 1 52 52 GLN CB C 49 31.100 31.100 30.926 0.174 17768 7711 1 16 . 1 1 52 52 GLN H H 49 8.400 8.400 8.192 0.208 17768 7712 1 16 . 1 1 53 53 SER N N 50 115.900 115.900 120.340 -4.440 17768 7713 1 16 . 1 1 53 53 SER CA C 50 58.200 58.200 57.203 0.997 17768 7714 1 16 . 1 1 53 53 SER CB C 50 64.700 64.700 63.400 1.300 17768 7715 1 16 . 1 1 53 53 SER H H 50 8.770 8.770 8.600 0.170 17768 7716 1 16 . 1 1 56 56 PRO HA H 53 4.300 4.300 4.452 -0.152 17768 7717 1 16 . 1 1 57 57 PHE N N 54 126.200 126.200 121.743 4.457 17768 7718 1 16 . 1 1 57 57 PHE HA H 54 4.860 4.860 4.898 -0.038 17768 7719 1 16 . 1 1 57 57 PHE CA C 54 53.100 53.100 55.725 -2.625 17768 7720 1 16 . 1 1 57 57 PHE CB C 54 40.400 40.400 40.340 0.060 17768 7721 1 16 . 1 1 57 57 PHE H H 54 8.620 8.620 7.703 0.917 17768 7722 1 16 . 1 1 59 59 THR HA H 56 4.910 4.910 4.504 0.406 17768 7723 1 16 . 1 1 60 60 LYS N N 57 123.900 123.900 128.071 -4.171 17768 7724 1 16 . 1 1 60 60 LYS HA H 57 4.670 4.670 4.427 0.243 17768 7725 1 16 . 1 1 60 60 LYS CA C 57 56.900 56.900 56.216 0.684 17768 7726 1 16 . 1 1 60 60 LYS CB C 57 31.400 31.400 32.577 -1.177 17768 7727 1 16 . 1 1 60 60 LYS H H 57 8.760 8.760 8.495 0.265 17768 7728 1 16 . 1 1 61 61 SER N N 58 113.900 113.900 117.657 -3.757 17768 7729 1 16 . 1 1 61 61 SER HA H 58 4.690 4.690 4.389 0.301 17768 7730 1 16 . 1 1 61 61 SER CA C 58 55.000 55.000 58.238 -3.238 17768 7731 1 16 . 1 1 61 61 SER CB C 58 63.000 63.000 63.798 -0.798 17768 7732 1 16 . 1 1 61 61 SER H H 58 8.400 8.400 8.743 -0.343 17768 7733 1 16 . 1 1 66 66 ASN N N 63 117.100 117.100 120.826 -3.726 17768 7734 1 16 . 1 1 66 66 ASN HA H 63 5.660 5.660 5.358 0.302 17768 7735 1 16 . 1 1 66 66 ASN CA C 63 53.100 53.100 51.813 1.287 17768 7736 1 16 . 1 1 66 66 ASN CB C 63 41.400 41.400 41.257 0.143 17768 7737 1 16 . 1 1 66 66 ASN H H 63 8.260 8.260 8.360 -0.100 17768 7738 1 16 . 1 1 67 67 ILE N N 64 120.300 120.300 120.743 -0.443 17768 7739 1 16 . 1 1 67 67 ILE HA H 64 4.620 4.620 4.427 0.193 17768 7740 1 16 . 1 1 67 67 ILE CA C 64 61.300 61.300 59.688 1.612 17768 7741 1 16 . 1 1 67 67 ILE CB C 64 43.200 43.200 38.536 4.664 17768 7742 1 16 . 1 1 67 67 ILE H H 64 8.910 8.910 8.886 0.024 17768 7743 1 16 . 1 1 68 68 THR N N 65 124.100 124.100 120.737 3.363 17768 7744 1 16 . 1 1 68 68 THR HA H 65 5.490 5.490 4.629 0.861 17768 7745 1 16 . 1 1 68 68 THR CA C 65 61.900 61.900 61.181 0.719 17768 7746 1 16 . 1 1 68 68 THR CB C 65 70.200 70.200 69.845 0.355 17768 7747 1 16 . 1 1 68 68 THR H H 65 8.940 8.940 8.507 0.433 17768 7748 1 16 . 1 1 69 69 MET N N 66 126.700 126.700 124.255 2.445 17768 7749 1 16 . 1 1 69 69 MET HA H 66 5.050 5.050 4.654 0.396 17768 7750 1 16 . 1 1 69 69 MET CA C 66 55.100 55.100 55.475 -0.375 17768 7751 1 16 . 1 1 69 69 MET CB C 66 38.100 38.100 37.395 0.705 17768 7752 1 16 . 1 1 69 69 MET H H 66 9.200 9.200 8.813 0.387 17768 7753 1 16 . 1 1 70 70 ASP N N 67 123.500 123.500 119.210 4.290 17768 7754 1 16 . 1 1 70 70 ASP HA H 67 5.410 5.410 5.167 0.243 17768 7755 1 16 . 1 1 70 70 ASP CA C 67 53.000 53.000 52.108 0.892 17768 7756 1 16 . 1 1 70 70 ASP CB C 67 43.500 43.500 44.585 -1.085 17768 7757 1 16 . 1 1 70 70 ASP H H 67 7.720 7.720 8.381 -0.661 17768 7758 1 16 . 1 1 71 71 PHE N N 68 116.900 116.900 115.248 1.652 17768 7759 1 16 . 1 1 71 71 PHE HA H 68 4.830 4.830 5.425 -0.595 17768 7760 1 16 . 1 1 71 71 PHE CA C 68 57.000 57.000 55.072 1.928 17768 7761 1 16 . 1 1 71 71 PHE CB C 68 43.000 43.000 41.503 1.497 17768 7762 1 16 . 1 1 71 71 PHE H H 68 9.130 9.130 8.709 0.421 17768 7763 1 16 . 1 1 72 72 HIS N N 69 120.400 120.400 121.132 -0.732 17768 7764 1 16 . 1 1 72 72 HIS HA H 69 5.430 5.430 4.717 0.713 17768 7765 1 16 . 1 1 72 72 HIS CA C 69 55.200 55.200 54.876 0.324 17768 7766 1 16 . 1 1 72 72 HIS CB C 69 35.100 35.100 31.737 3.363 17768 7767 1 16 . 1 1 72 72 HIS H H 69 9.350 9.350 9.283 0.067 17768 7768 1 16 . 1 1 73 73 VAL N N 70 124.900 124.900 123.567 1.333 17768 7769 1 16 . 1 1 73 73 VAL HA H 70 4.440 4.440 4.394 0.046 17768 7770 1 16 . 1 1 73 73 VAL CA C 70 62.000 62.000 59.712 2.288 17768 7771 1 16 . 1 1 73 73 VAL CB C 70 34.300 34.300 34.423 -0.123 17768 7772 1 16 . 1 1 73 73 VAL H H 70 9.610 9.610 8.370 1.240 17768 7773 1 16 . 1 1 74 74 TRP N N 71 129.500 129.500 127.192 2.308 17768 7774 1 16 . 1 1 74 74 TRP HA H 71 4.940 4.940 5.599 -0.659 17768 7775 1 16 . 1 1 74 74 TRP CA C 71 55.800 55.800 55.194 0.606 17768 7776 1 16 . 1 1 74 74 TRP CB C 71 31.000 31.000 33.576 -2.576 17768 7777 1 16 . 1 1 74 74 TRP H H 71 8.790 8.790 8.955 -0.165 17768 7778 1 16 . 1 1 75 75 GLY CA C 72 44.400 44.400 44.388 0.012 17768 7779 1 16 . 1 1 76 76 GLY N N 73 105.500 105.500 109.504 -4.004 17768 7780 1 16 . 1 1 76 76 GLY CA C 73 44.800 44.800 46.196 -1.395 17768 7781 1 16 . 1 1 76 76 GLY H H 73 8.710 8.710 9.067 -0.357 17768 7782 1 16 . 1 1 77 77 THR N N 74 114.200 114.200 115.916 -1.716 17768 7783 1 16 . 1 1 77 77 THR HA H 74 4.460 4.460 4.514 -0.054 17768 7784 1 16 . 1 1 77 77 THR CA C 74 62.700 62.700 61.984 0.716 17768 7785 1 16 . 1 1 77 77 THR CB C 74 70.000 70.000 70.603 -0.603 17768 7786 1 16 . 1 1 77 77 THR H H 74 9.010 9.010 7.941 1.069 17768 7787 1 16 . 1 1 78 78 THR N N 75 110.800 110.800 114.473 -3.673 17768 7788 1 16 . 1 1 78 78 THR CA C 75 59.100 59.100 59.788 -0.688 17768 7789 1 16 . 1 1 78 78 THR H H 75 7.960 7.960 7.936 0.024 17768 7790 1 16 . 1 1 79 79 ARG CA C 76 60.300 60.300 59.582 0.718 17768 7791 1 16 . 1 1 79 79 ARG CB C 76 29.600 29.600 29.439 0.161 17768 7792 1 16 . 1 1 80 80 ALA N N 77 120.500 120.500 120.356 0.144 17768 7793 1 16 . 1 1 80 80 ALA HA H 77 4.020 4.020 4.184 -0.164 17768 7794 1 16 . 1 1 80 80 ALA CA C 77 55.400 55.400 54.753 0.647 17768 7795 1 16 . 1 1 80 80 ALA CB C 77 18.700 18.700 18.157 0.543 17768 7796 1 16 . 1 1 80 80 ALA H H 77 8.290 8.290 8.190 0.100 17768 7797 1 16 . 1 1 81 81 GLU N N 78 118.800 118.800 119.248 -0.448 17768 7798 1 16 . 1 1 81 81 GLU HA H 78 4.040 4.040 4.063 -0.023 17768 7799 1 16 . 1 1 81 81 GLU CA C 78 59.700 59.700 59.090 0.610 17768 7800 1 16 . 1 1 81 81 GLU CB C 78 30.500 30.500 29.178 1.322 17768 7801 1 16 . 1 1 81 81 GLU H H 78 7.930 7.930 7.989 -0.059 17768 7802 1 16 . 1 1 82 82 ALA N N 79 119.700 119.700 121.588 -1.888 17768 7803 1 16 . 1 1 82 82 ALA HA H 79 3.880 3.880 4.046 -0.166 17768 7804 1 16 . 1 1 82 82 ALA CA C 79 55.500 55.500 55.531 -0.030 17768 7805 1 16 . 1 1 82 82 ALA CB C 79 18.400 18.400 18.540 -0.140 17768 7806 1 16 . 1 1 82 82 ALA H H 79 7.470 7.470 7.693 -0.223 17768 7807 1 16 . 1 1 83 83 GLN N N 80 120.700 120.700 117.589 3.111 17768 7808 1 16 . 1 1 83 83 GLN HA H 80 3.830 3.830 4.039 -0.209 17768 7809 1 16 . 1 1 83 83 GLN CA C 80 59.200 59.200 58.595 0.605 17768 7810 1 16 . 1 1 83 83 GLN CB C 80 28.700 28.700 28.351 0.349 17768 7811 1 16 . 1 1 83 83 GLN H H 80 8.690 8.690 8.128 0.562 17768 7812 1 16 . 1 1 84 84 ASP N N 81 123.100 123.100 123.037 0.063 17768 7813 1 16 . 1 1 84 84 ASP HA H 81 4.370 4.370 4.498 -0.128 17768 7814 1 16 . 1 1 84 84 ASP CA C 81 58.500 58.500 57.142 1.358 17768 7815 1 16 . 1 1 84 84 ASP CB C 81 40.300 40.300 40.849 -0.549 17768 7816 1 16 . 1 1 84 84 ASP H H 81 8.480 8.480 8.387 0.093 17768 7817 1 16 . 1 1 85 85 ILE N N 82 119.300 119.300 117.577 1.723 17768 7818 1 16 . 1 1 85 85 ILE HA H 82 3.540 3.540 3.689 -0.149 17768 7819 1 16 . 1 1 85 85 ILE CA C 82 66.700 66.700 65.277 1.423 17768 7820 1 16 . 1 1 85 85 ILE CB C 82 38.500 38.500 37.581 0.919 17768 7821 1 16 . 1 1 85 85 ILE H H 82 8.340 8.340 8.398 -0.058 17768 7822 1 16 . 1 1 86 86 SER N N 83 114.800 114.800 116.698 -1.898 17768 7823 1 16 . 1 1 86 86 SER HA H 83 4.560 4.560 4.084 0.476 17768 7824 1 16 . 1 1 86 86 SER CA C 83 63.500 63.500 62.621 0.879 17768 7825 1 16 . 1 1 86 86 SER H H 83 7.880 7.880 8.508 -0.628 17768 7826 1 16 . 1 1 87 87 SER N N 84 117.400 117.400 117.509 -0.109 17768 7827 1 16 . 1 1 87 87 SER HA H 84 4.400 4.400 4.193 0.207 17768 7828 1 16 . 1 1 87 87 SER CA C 84 58.100 58.100 61.749 -3.649 17768 7829 1 16 . 1 1 87 87 SER H H 84 8.320 8.320 7.993 0.327 17768 7830 1 16 . 1 1 88 88 ARG N N 85 121.100 121.100 121.401 -0.301 17768 7831 1 16 . 1 1 88 88 ARG HA H 85 4.090 4.090 4.296 -0.206 17768 7832 1 16 . 1 1 88 88 ARG CA C 85 58.700 58.700 57.923 0.777 17768 7833 1 16 . 1 1 88 88 ARG H H 85 7.780 7.780 8.050 -0.270 17768 7834 1 16 . 1 1 89 89 VAL N N 86 121.200 121.200 121.370 -0.170 17768 7835 1 16 . 1 1 89 89 VAL HA H 86 3.360 3.360 3.628 -0.268 17768 7836 1 16 . 1 1 89 89 VAL CA C 86 67.500 67.500 66.368 1.131 17768 7837 1 16 . 1 1 89 89 VAL CB C 86 31.000 31.000 31.743 -0.743 17768 7838 1 16 . 1 1 89 89 VAL H H 86 8.190 8.190 8.020 0.170 17768 7839 1 16 . 1 1 90 90 LEU N N 87 117.500 117.500 119.544 -2.044 17768 7840 1 16 . 1 1 90 90 LEU HA H 87 3.690 3.690 3.927 -0.237 17768 7841 1 16 . 1 1 90 90 LEU CA C 87 58.300 58.300 58.025 0.275 17768 7842 1 16 . 1 1 90 90 LEU CB C 87 41.300 41.300 40.946 0.354 17768 7843 1 16 . 1 1 90 90 LEU H H 87 7.330 7.330 7.880 -0.550 17768 7844 1 16 . 1 1 91 91 GLU N N 88 118.500 118.500 119.952 -1.452 17768 7845 1 16 . 1 1 91 91 GLU HA H 88 3.620 3.620 3.922 -0.302 17768 7846 1 16 . 1 1 91 91 GLU CA C 88 59.100 59.100 58.973 0.127 17768 7847 1 16 . 1 1 91 91 GLU CB C 88 30.600 30.600 29.113 1.487 17768 7848 1 16 . 1 1 91 91 GLU H H 88 7.810 7.810 7.828 -0.018 17768 7849 1 16 . 1 1 92 92 ALA N N 89 121.800 121.800 120.778 1.022 17768 7850 1 16 . 1 1 92 92 ALA HA H 89 3.060 3.060 3.792 -0.732 17768 7851 1 16 . 1 1 92 92 ALA CA C 89 54.400 54.400 54.812 -0.412 17768 7852 1 16 . 1 1 92 92 ALA CB C 89 20.200 20.200 18.866 1.334 17768 7853 1 16 . 1 1 92 92 ALA H H 89 7.820 7.820 7.642 0.178 17768 7854 1 16 . 1 1 93 93 LEU N N 90 113.600 113.600 118.303 -4.703 17768 7855 1 16 . 1 1 93 93 LEU HA H 90 4.020 4.020 4.286 -0.266 17768 7856 1 16 . 1 1 93 93 LEU CA C 90 57.200 57.200 58.102 -0.902 17768 7857 1 16 . 1 1 93 93 LEU CB C 90 43.700 43.700 42.214 1.486 17768 7858 1 16 . 1 1 93 93 LEU H H 90 7.570 7.570 8.045 -0.475 17768 7859 1 16 . 1 1 94 94 THR N N 91 102.400 102.400 110.458 -8.058 17768 7860 1 16 . 1 1 94 94 THR HA H 91 4.510 4.510 4.412 0.098 17768 7861 1 16 . 1 1 94 94 THR CA C 91 61.500 61.500 62.529 -1.030 17768 7862 1 16 . 1 1 94 94 THR CB C 91 71.300 71.300 68.948 2.352 17768 7863 1 16 . 1 1 94 94 THR H H 91 7.280 7.280 7.564 -0.284 17768 7864 1 16 . 1 1 95 95 TYR N N 92 123.600 123.600 123.346 0.254 17768 7865 1 16 . 1 1 95 95 TYR HA H 92 4.330 4.330 4.322 0.008 17768 7866 1 16 . 1 1 95 95 TYR CA C 92 59.700 59.700 60.162 -0.462 17768 7867 1 16 . 1 1 95 95 TYR CB C 92 37.600 37.600 39.348 -1.748 17768 7868 1 16 . 1 1 95 95 TYR H H 92 7.900 7.900 7.651 0.249 17768 7869 1 16 . 1 1 96 96 LYS N N 93 117.500 117.500 120.925 -3.425 17768 7870 1 16 . 1 1 96 96 LYS HA H 93 4.550 4.550 4.432 0.118 17768 7871 1 16 . 1 1 96 96 LYS CA C 93 53.700 53.700 52.220 1.480 17768 7872 1 16 . 1 1 96 96 LYS CB C 93 33.500 33.500 32.646 0.854 17768 7873 1 16 . 1 1 96 96 LYS H H 93 7.000 7.000 7.466 -0.466 17768 7874 1 16 . 1 1 97 97 PRO HA H 94 4.370 4.370 4.342 0.028 17768 7875 1 16 . 1 1 97 97 PRO CA C 94 63.600 63.600 62.795 0.805 17768 7876 1 16 . 1 1 97 97 PRO CB C 94 32.700 32.700 32.509 0.191 17768 7877 1 16 . 1 1 98 98 LEU N N 95 125.400 125.400 121.723 3.677 17768 7878 1 16 . 1 1 98 98 LEU HA H 95 4.620 4.620 4.555 0.065 17768 7879 1 16 . 1 1 98 98 LEU CA C 95 53.800 53.800 54.679 -0.879 17768 7880 1 16 . 1 1 98 98 LEU CB C 95 43.600 43.600 41.271 2.329 17768 7881 1 16 . 1 1 98 98 LEU H H 95 8.380 8.380 8.662 -0.282 17768 7882 1 16 . 1 1 99 99 MET N N 96 123.100 123.100 123.696 -0.596 17768 7883 1 16 . 1 1 99 99 MET HA H 96 5.480 5.480 5.350 0.130 17768 7884 1 16 . 1 1 99 99 MET CA C 96 55.200 55.200 54.829 0.371 17768 7885 1 16 . 1 1 99 99 MET CB C 96 37.200 37.200 37.083 0.117 17768 7886 1 16 . 1 1 99 99 MET H H 96 8.480 8.480 8.397 0.083 17768 7887 1 16 . 1 1 100 100 PHE N N 97 122.900 122.900 126.604 -3.704 17768 7888 1 16 . 1 1 100 100 PHE HA H 97 4.390 4.390 5.017 -0.627 17768 7889 1 16 . 1 1 100 100 PHE CA C 97 60.300 60.300 57.379 2.921 17768 7890 1 16 . 1 1 100 100 PHE CB C 97 43.100 43.100 41.356 1.744 17768 7891 1 16 . 1 1 100 100 PHE H H 97 8.640 8.640 9.443 -0.803 17768 7892 1 16 . 1 1 101 101 GLU N N 98 125.300 125.300 124.981 0.319 17768 7893 1 16 . 1 1 101 101 GLU HA H 98 3.430 3.430 3.664 -0.234 17768 7894 1 16 . 1 1 101 101 GLU CA C 98 58.200 58.200 58.567 -0.367 17768 7895 1 16 . 1 1 101 101 GLU CB C 98 28.400 28.400 28.240 0.160 17768 7896 1 16 . 1 1 101 101 GLU H H 98 8.640 8.640 8.760 -0.120 17768 7897 1 16 . 1 1 102 102 GLY N N 99 107.100 107.100 106.404 0.696 17768 7898 1 16 . 1 1 102 102 GLY CA C 99 45.700 45.700 44.678 1.022 17768 7899 1 16 . 1 1 102 102 GLY H H 99 8.250 8.250 7.624 0.626 17768 7900 1 16 . 1 1 103 103 PHE N N 100 120.200 120.200 120.993 -0.793 17768 7901 1 16 . 1 1 103 103 PHE HA H 100 4.730 4.730 4.571 0.159 17768 7902 1 16 . 1 1 103 103 PHE CA C 100 57.900 57.900 55.989 1.911 17768 7903 1 16 . 1 1 103 103 PHE CB C 100 43.000 43.000 41.084 1.916 17768 7904 1 16 . 1 1 103 103 PHE H H 100 8.310 8.310 7.953 0.357 17768 7905 1 16 . 1 1 104 104 THR N N 101 116.100 116.100 119.339 -3.239 17768 7906 1 16 . 1 1 104 104 THR HA H 101 4.970 4.970 5.114 -0.144 17768 7907 1 16 . 1 1 104 104 THR CA C 101 61.900 61.900 61.212 0.688 17768 7908 1 16 . 1 1 104 104 THR CB C 101 71.400 71.400 70.757 0.643 17768 7909 1 16 . 1 1 104 104 THR H H 101 8.250 8.250 8.299 -0.049 17768 7910 1 16 . 1 1 105 105 PHE N N 102 123.200 123.200 125.939 -2.739 17768 7911 1 16 . 1 1 105 105 PHE HA H 102 5.610 5.610 4.830 0.780 17768 7912 1 16 . 1 1 105 105 PHE CA C 102 55.600 55.600 56.282 -0.682 17768 7913 1 16 . 1 1 105 105 PHE CB C 102 42.600 42.600 41.353 1.247 17768 7914 1 16 . 1 1 105 105 PHE H H 102 8.840 8.840 8.719 0.121 17768 7915 1 16 . 1 1 106 106 VAL N N 103 120.000 120.000 122.765 -2.765 17768 7916 1 16 . 1 1 106 106 VAL HA H 103 4.500 4.500 4.415 0.085 17768 7917 1 16 . 1 1 106 106 VAL CA C 103 61.200 61.200 60.696 0.505 17768 7918 1 16 . 1 1 106 106 VAL CB C 103 35.200 35.200 34.343 0.857 17768 7919 1 16 . 1 1 106 106 VAL H H 103 8.460 8.460 8.471 -0.011 17768 7920 1 16 . 1 1 107 107 ALA N N 104 130.400 130.400 131.219 -0.819 17768 7921 1 16 . 1 1 107 107 ALA HA H 104 3.840 3.840 4.578 -0.738 17768 7922 1 16 . 1 1 107 107 ALA CA C 104 52.400 52.400 51.779 0.621 17768 7923 1 16 . 1 1 107 107 ALA CB C 104 17.800 17.800 18.788 -0.988 17768 7924 1 16 . 1 1 107 107 ALA H H 104 9.210 9.210 8.679 0.531 17768 7925 1 16 . 1 1 108 108 LYS N N 105 127.100 127.100 126.608 0.492 17768 7926 1 16 . 1 1 108 108 LYS HA H 105 4.230 4.230 4.389 -0.159 17768 7927 1 16 . 1 1 108 108 LYS CA C 105 56.200 56.200 56.215 -0.014 17768 7928 1 16 . 1 1 108 108 LYS H H 105 8.670 8.670 8.213 0.457 17768 7929 1 16 . 1 1 115 115 VAL HA H 112 4.500 4.500 4.394 0.106 17768 7930 1 16 . 1 1 115 115 VAL CA C 112 62.200 62.200 61.520 0.680 17768 7931 1 16 . 1 1 115 115 VAL CB C 112 33.500 33.500 33.390 0.110 17768 7932 1 16 . 1 1 116 116 ILE N N 113 125.200 125.200 126.384 -1.184 17768 7933 1 16 . 1 1 116 116 ILE HA H 113 4.520 4.520 4.411 0.109 17768 7934 1 16 . 1 1 116 116 ILE CA C 113 59.900 59.900 59.858 0.043 17768 7935 1 16 . 1 1 116 116 ILE CB C 113 41.700 41.700 38.909 2.791 17768 7936 1 16 . 1 1 116 116 ILE H H 113 8.760 8.760 8.329 0.431 17768 7937 1 16 . 1 1 117 117 THR N N 114 119.000 119.000 120.471 -1.471 17768 7938 1 16 . 1 1 117 117 THR HA H 114 4.560 4.560 4.362 0.198 17768 7939 1 16 . 1 1 117 117 THR CA C 114 62.300 62.300 63.114 -0.814 17768 7940 1 16 . 1 1 117 117 THR CB C 114 69.400 69.400 69.670 -0.270 17768 7941 1 16 . 1 1 117 117 THR H H 114 8.380 8.380 8.366 0.014 17768 7942 1 16 . 1 1 118 118 ASP N N 115 126.200 126.200 124.136 2.064 17768 7943 1 16 . 1 1 118 118 ASP HA H 115 4.650 4.650 4.708 -0.058 17768 7944 1 16 . 1 1 118 118 ASP CA C 115 54.500 54.500 53.141 1.359 17768 7945 1 16 . 1 1 118 118 ASP CB C 115 43.300 43.300 42.886 0.414 17768 7946 1 16 . 1 1 118 118 ASP H H 115 8.920 8.920 8.347 0.573 17768 7947 1 16 . 1 1 119 119 THR HA H 116 3.990 3.990 4.275 -0.285 17768 7948 1 16 . 1 1 119 119 THR CA C 116 64.800 64.800 64.000 0.800 17768 7949 1 16 . 1 1 119 119 THR CB C 116 69.200 69.200 68.691 0.509 17768 7950 1 16 . 1 1 120 120 ASP N N 117 120.500 120.500 121.206 -0.706 17768 7951 1 16 . 1 1 120 120 ASP CA C 117 54.800 54.800 54.605 0.195 17768 7952 1 16 . 1 1 120 120 ASP CB C 117 39.700 39.700 40.866 -1.166 17768 7953 1 16 . 1 1 120 120 ASP H H 117 8.360 8.360 8.046 0.314 17768 7954 1 16 . 1 1 121 121 GLY N N 118 108.600 108.600 108.295 0.305 17768 7955 1 16 . 1 1 121 121 GLY CA C 118 45.800 45.800 45.230 0.570 17768 7956 1 16 . 1 1 121 121 GLY H H 118 8.310 8.310 8.326 -0.016 17768 7957 1 16 . 1 1 122 122 VAL N N 119 118.600 118.600 119.057 -0.457 17768 7958 1 16 . 1 1 122 122 VAL HA H 119 4.200 4.200 4.143 0.057 17768 7959 1 16 . 1 1 122 122 VAL CA C 119 63.200 63.200 61.584 1.616 17768 7960 1 16 . 1 1 122 122 VAL CB C 119 36.000 36.000 33.425 2.575 17768 7961 1 16 . 1 1 122 122 VAL H H 119 8.500 8.500 7.640 0.860 17768 7962 1 16 . 1 1 123 123 THR N N 120 123.300 123.300 120.272 3.028 17768 7963 1 16 . 1 1 123 123 THR HA H 120 4.030 4.030 4.252 -0.222 17768 7964 1 16 . 1 1 123 123 THR CA C 120 64.800 64.800 62.800 2.000 17768 7965 1 16 . 1 1 123 123 THR CB C 120 68.400 68.400 68.941 -0.541 17768 7966 1 16 . 1 1 123 123 THR H H 120 9.700 9.700 8.212 1.488 17768 7967 1 16 . 1 1 124 124 LYS N N 121 125.500 125.500 127.945 -2.445 17768 7968 1 16 . 1 1 124 124 LYS HA H 121 4.550 4.550 4.405 0.145 17768 7969 1 16 . 1 1 124 124 LYS CA C 121 54.300 54.300 55.031 -0.731 17768 7970 1 16 . 1 1 124 124 LYS H H 121 8.650 8.650 8.559 0.091 17768 7971 1 16 . 1 1 125 125 HIS N N 122 121.400 121.400 120.343 1.057 17768 7972 1 16 . 1 1 125 125 HIS HA H 122 5.080 5.080 5.615 -0.535 17768 7973 1 16 . 1 1 125 125 HIS CA C 122 51.600 51.600 53.381 -1.781 17768 7974 1 16 . 1 1 125 125 HIS CB C 122 31.600 31.600 31.346 0.254 17768 7975 1 16 . 1 1 125 125 HIS H H 122 8.580 8.580 8.199 0.381 17768 7976 1 16 . 1 1 126 126 GLY N N 123 114.000 114.000 110.461 3.539 17768 7977 1 16 . 1 1 126 126 GLY CA C 123 44.200 44.200 44.502 -0.302 17768 7978 1 16 . 1 1 126 126 GLY H H 123 10.010 10.010 8.840 1.170 17768 7979 1 16 . 1 1 127 127 ILE N N 124 124.000 124.000 125.239 -1.239 17768 7980 1 16 . 1 1 127 127 ILE HA H 124 4.480 4.480 4.471 0.009 17768 7981 1 16 . 1 1 127 127 ILE CA C 124 60.700 60.700 59.357 1.343 17768 7982 1 16 . 1 1 127 127 ILE CB C 124 41.100 41.100 39.795 1.305 17768 7983 1 16 . 1 1 127 127 ILE H H 124 8.740 8.740 8.349 0.391 17768 7984 1 16 . 1 1 128 128 ILE N N 125 126.200 126.200 130.491 -4.291 17768 7985 1 16 . 1 1 128 128 ILE HA H 125 4.780 4.780 4.346 0.434 17768 7986 1 16 . 1 1 128 128 ILE CA C 125 60.100 60.100 60.334 -0.234 17768 7987 1 16 . 1 1 128 128 ILE CB C 125 41.800 41.800 39.432 2.368 17768 7988 1 16 . 1 1 128 128 ILE H H 125 8.640 8.640 8.868 -0.228 17768 7989 1 16 . 1 1 129 129 LYS N N 126 126.300 126.300 128.621 -2.321 17768 7990 1 16 . 1 1 129 129 LYS HA H 126 5.410 5.410 4.817 0.593 17768 7991 1 16 . 1 1 129 129 LYS CA C 126 55.600 55.600 54.633 0.967 17768 7992 1 16 . 1 1 129 129 LYS CB C 126 36.100 36.100 35.018 1.082 17768 7993 1 16 . 1 1 129 129 LYS H H 126 8.990 8.990 8.495 0.495 17768 7994 1 16 . 1 1 130 130 VAL N N 127 126.300 126.300 122.838 3.462 17768 7995 1 16 . 1 1 130 130 VAL HA H 127 4.560 4.560 4.209 0.351 17768 7996 1 16 . 1 1 130 130 VAL CA C 127 61.100 61.100 60.482 0.618 17768 7997 1 16 . 1 1 130 130 VAL CB C 127 36.000 36.000 35.255 0.744 17768 7998 1 16 . 1 1 130 130 VAL H H 127 8.880 8.880 8.643 0.237 17768 7999 1 16 . 1 1 131 131 ARG N N 128 126.600 126.600 123.211 3.389 17768 8000 1 16 . 1 1 131 131 ARG HA H 128 4.960 4.960 5.238 -0.278 17768 8001 1 16 . 1 1 131 131 ARG CA C 128 55.600 55.600 54.205 1.395 17768 8002 1 16 . 1 1 131 131 ARG CB C 128 32.600 32.600 32.998 -0.398 17768 8003 1 16 . 1 1 131 131 ARG H H 128 8.720 8.720 7.876 0.844 17768 8004 1 16 . 1 1 132 132 PHE N N 129 125.700 125.700 124.505 1.195 17768 8005 1 16 . 1 1 132 132 PHE HA H 129 5.610 5.610 5.509 0.101 17768 8006 1 16 . 1 1 132 132 PHE CA C 129 56.600 56.600 54.915 1.685 17768 8007 1 16 . 1 1 132 132 PHE CB C 129 42.400 42.400 41.923 0.477 17768 8008 1 16 . 1 1 132 132 PHE H H 129 9.720 9.720 9.203 0.517 17768 8009 1 16 . 1 1 133 133 THR N N 130 114.700 114.700 117.673 -2.973 17768 8010 1 16 . 1 1 133 133 THR HA H 130 5.070 5.070 5.185 -0.115 17768 8011 1 16 . 1 1 133 133 THR CA C 130 61.800 61.800 61.997 -0.197 17768 8012 1 16 . 1 1 133 133 THR CB C 130 71.100 71.100 71.871 -0.771 17768 8013 1 16 . 1 1 133 133 THR H H 130 9.100 9.100 9.270 -0.170 17768 8014 1 16 . 1 1 134 134 ILE N N 131 123.000 123.000 121.547 1.453 17768 8015 1 16 . 1 1 134 134 ILE CA C 131 61.400 61.400 60.422 0.978 17768 8016 1 16 . 1 1 134 134 ILE H H 131 8.400 8.400 8.277 0.123 17768 8017 1 17 . 1 1 6 6 TRP HA H 3 4.240 4.240 5.024 -0.784 17768 8018 1 17 . 1 1 6 6 TRP CB C 3 29.900 29.900 30.142 -0.242 17768 8019 1 17 . 1 1 8 8 LEU CA C 5 57.800 57.800 56.905 0.895 17768 8020 1 17 . 1 1 8 8 LEU CB C 5 39.700 39.700 41.181 -1.481 17768 8021 1 17 . 1 1 9 9 ALA N N 6 122.500 122.500 121.509 0.991 17768 8022 1 17 . 1 1 9 9 ALA HA H 6 2.980 2.980 4.048 -1.068 17768 8023 1 17 . 1 1 9 9 ALA CA C 6 54.700 54.700 55.379 -0.679 17768 8024 1 17 . 1 1 9 9 ALA CB C 6 18.800 18.800 18.018 0.782 17768 8025 1 17 . 1 1 9 9 ALA H H 6 8.150 8.150 7.819 0.331 17768 8026 1 17 . 1 1 10 10 SER N N 7 112.300 112.300 114.780 -2.480 17768 8027 1 17 . 1 1 10 10 SER HA H 7 3.660 3.660 4.357 -0.697 17768 8028 1 17 . 1 1 10 10 SER CA C 7 62.300 62.300 61.324 0.976 17768 8029 1 17 . 1 1 10 10 SER H H 7 7.910 7.910 7.917 -0.007 17768 8030 1 17 . 1 1 11 11 ARG N N 8 122.300 122.300 119.425 2.875 17768 8031 1 17 . 1 1 11 11 ARG HA H 8 3.950 3.950 4.066 -0.116 17768 8032 1 17 . 1 1 11 11 ARG CA C 8 58.600 58.600 57.853 0.747 17768 8033 1 17 . 1 1 11 11 ARG CB C 8 29.800 29.800 29.859 -0.059 17768 8034 1 17 . 1 1 11 11 ARG H H 8 7.390 7.390 7.778 -0.388 17768 8035 1 17 . 1 1 12 12 ALA N N 9 121.500 121.500 124.009 -2.509 17768 8036 1 17 . 1 1 12 12 ALA HA H 9 3.870 3.870 3.747 0.123 17768 8037 1 17 . 1 1 12 12 ALA CA C 9 55.000 55.000 54.382 0.618 17768 8038 1 17 . 1 1 12 12 ALA CB C 9 19.200 19.200 16.984 2.216 17768 8039 1 17 . 1 1 12 12 ALA H H 9 7.720 7.720 8.161 -0.441 17768 8040 1 17 . 1 1 13 13 LEU N N 10 119.000 119.000 118.609 0.391 17768 8041 1 17 . 1 1 13 13 LEU HA H 10 2.910 2.910 3.850 -0.940 17768 8042 1 17 . 1 1 13 13 LEU CA C 10 57.600 57.600 57.361 0.239 17768 8043 1 17 . 1 1 13 13 LEU CB C 10 40.000 40.000 39.237 0.763 17768 8044 1 17 . 1 1 13 13 LEU H H 10 7.940 7.940 7.225 0.715 17768 8045 1 17 . 1 1 14 14 GLN N N 11 119.300 119.300 120.058 -0.758 17768 8046 1 17 . 1 1 14 14 GLN HA H 11 3.350 3.350 3.755 -0.405 17768 8047 1 17 . 1 1 14 14 GLN CA C 11 60.700 60.700 58.908 1.792 17768 8048 1 17 . 1 1 14 14 GLN CB C 11 28.000 28.000 28.136 -0.136 17768 8049 1 17 . 1 1 14 14 GLN H H 11 7.390 7.390 8.399 -1.009 17768 8050 1 17 . 1 1 15 15 LYS N N 12 116.200 116.200 120.657 -4.457 17768 8051 1 17 . 1 1 15 15 LYS HA H 12 3.620 3.620 4.257 -0.637 17768 8052 1 17 . 1 1 15 15 LYS CA C 12 58.300 58.300 58.523 -0.223 17768 8053 1 17 . 1 1 15 15 LYS CB C 12 31.800 31.800 31.277 0.523 17768 8054 1 17 . 1 1 15 15 LYS H H 12 7.470 7.470 7.400 0.070 17768 8055 1 17 . 1 1 16 16 ALA N N 13 121.700 121.700 121.536 0.164 17768 8056 1 17 . 1 1 16 16 ALA HA H 13 4.170 4.170 4.142 0.028 17768 8057 1 17 . 1 1 16 16 ALA CA C 13 55.400 55.400 55.080 0.320 17768 8058 1 17 . 1 1 16 16 ALA CB C 13 19.600 19.600 18.178 1.422 17768 8059 1 17 . 1 1 16 16 ALA H H 13 8.560 8.560 8.283 0.277 17768 8060 1 17 . 1 1 17 17 THR N N 14 108.700 108.700 115.709 -7.009 17768 8061 1 17 . 1 1 17 17 THR HA H 14 3.650 3.650 4.139 -0.489 17768 8062 1 17 . 1 1 17 17 THR CA C 14 66.500 66.500 66.921 -0.421 17768 8063 1 17 . 1 1 17 17 THR CB C 14 69.300 69.300 69.000 0.300 17768 8064 1 17 . 1 1 17 17 THR H H 14 8.210 8.210 7.830 0.380 17768 8065 1 17 . 1 1 18 18 VAL N N 15 122.600 122.600 121.441 1.159 17768 8066 1 17 . 1 1 18 18 VAL HA H 15 3.400 3.400 3.741 -0.341 17768 8067 1 17 . 1 1 18 18 VAL CA C 15 68.400 68.400 66.383 2.017 17768 8068 1 17 . 1 1 18 18 VAL CB C 15 31.500 31.500 31.684 -0.184 17768 8069 1 17 . 1 1 18 18 VAL H H 15 7.570 7.570 8.382 -0.812 17768 8070 1 17 . 1 1 19 19 GLU N N 16 117.400 117.400 120.192 -2.792 17768 8071 1 17 . 1 1 19 19 GLU HA H 16 4.170 4.170 4.092 0.078 17768 8072 1 17 . 1 1 19 19 GLU CA C 16 59.700 59.700 60.043 -0.343 17768 8073 1 17 . 1 1 19 19 GLU CB C 16 29.200 29.200 29.422 -0.222 17768 8074 1 17 . 1 1 19 19 GLU H H 16 7.560 7.560 8.336 -0.776 17768 8075 1 17 . 1 1 20 20 ASN N N 17 120.900 120.900 119.477 1.423 17768 8076 1 17 . 1 1 20 20 ASN HA H 17 4.230 4.230 4.613 -0.383 17768 8077 1 17 . 1 1 20 20 ASN CA C 17 57.200 57.200 56.154 1.046 17768 8078 1 17 . 1 1 20 20 ASN CB C 17 37.900 37.900 37.714 0.186 17768 8079 1 17 . 1 1 20 20 ASN H H 17 8.150 8.150 8.117 0.033 17768 8080 1 17 . 1 1 21 21 LEU N N 18 119.500 119.500 120.034 -0.534 17768 8081 1 17 . 1 1 21 21 LEU HA H 18 3.920 3.920 4.150 -0.230 17768 8082 1 17 . 1 1 21 21 LEU CA C 18 60.100 60.100 57.860 2.240 17768 8083 1 17 . 1 1 21 21 LEU CB C 18 42.600 42.600 41.923 0.676 17768 8084 1 17 . 1 1 21 21 LEU H H 18 8.500 8.500 8.138 0.362 17768 8085 1 17 . 1 1 22 22 GLU N N 19 112.100 112.100 114.160 -2.060 17768 8086 1 17 . 1 1 22 22 GLU HA H 19 4.600 4.600 4.238 0.362 17768 8087 1 17 . 1 1 22 22 GLU CA C 19 58.700 58.700 57.696 1.004 17768 8088 1 17 . 1 1 22 22 GLU CB C 19 30.200 30.200 29.905 0.295 17768 8089 1 17 . 1 1 22 22 GLU H H 19 8.450 8.450 8.034 0.416 17768 8090 1 17 . 1 1 23 23 SER N N 20 110.300 110.300 115.259 -4.959 17768 8091 1 17 . 1 1 23 23 SER HA H 20 4.490 4.490 4.522 -0.032 17768 8092 1 17 . 1 1 23 23 SER CA C 20 58.600 58.600 60.292 -1.692 17768 8093 1 17 . 1 1 23 23 SER H H 20 7.570 7.570 7.848 -0.278 17768 8094 1 17 . 1 1 24 24 TYR N N 21 125.300 125.300 125.401 -0.101 17768 8095 1 17 . 1 1 24 24 TYR HA H 21 4.580 4.580 4.281 0.299 17768 8096 1 17 . 1 1 24 24 TYR CA C 21 57.700 57.700 55.621 2.079 17768 8097 1 17 . 1 1 24 24 TYR CB C 21 37.400 37.400 37.359 0.041 17768 8098 1 17 . 1 1 24 24 TYR H H 21 7.560 7.560 8.071 -0.511 17768 8099 1 17 . 1 1 25 25 GLN N N 22 130.000 130.000 128.372 1.628 17768 8100 1 17 . 1 1 25 25 GLN HA H 22 3.850 3.850 3.910 -0.060 17768 8101 1 17 . 1 1 25 25 GLN CA C 22 60.800 60.800 59.699 1.101 17768 8102 1 17 . 1 1 25 25 GLN CB C 22 26.300 26.300 26.057 0.243 17768 8103 1 17 . 1 1 25 25 GLN H H 22 8.710 8.710 8.345 0.365 17768 8104 1 17 . 1 1 26 26 PRO HA H 23 4.010 4.010 4.314 -0.304 17768 8105 1 17 . 1 1 27 27 LEU N N 24 112.400 112.400 118.254 -5.854 17768 8106 1 17 . 1 1 27 27 LEU HA H 24 4.210 4.210 4.054 0.156 17768 8107 1 17 . 1 1 27 27 LEU CA C 24 57.300 57.300 57.839 -0.539 17768 8108 1 17 . 1 1 27 27 LEU CB C 24 43.100 43.100 42.122 0.978 17768 8109 1 17 . 1 1 27 27 LEU H H 24 6.720 6.720 7.683 -0.963 17768 8110 1 17 . 1 1 28 28 MET N N 25 116.900 116.900 115.442 1.458 17768 8111 1 17 . 1 1 28 28 MET HA H 25 4.510 4.510 4.464 0.046 17768 8112 1 17 . 1 1 28 28 MET CA C 25 55.900 55.900 56.392 -0.492 17768 8113 1 17 . 1 1 28 28 MET CB C 25 29.100 29.100 31.525 -2.425 17768 8114 1 17 . 1 1 28 28 MET H H 25 7.620 7.620 7.805 -0.185 17768 8115 1 17 . 1 1 29 29 GLU N N 26 116.100 116.100 118.603 -2.503 17768 8116 1 17 . 1 1 29 29 GLU HA H 26 4.140 4.140 4.189 -0.049 17768 8117 1 17 . 1 1 29 29 GLU CA C 26 58.400 58.400 58.340 0.060 17768 8118 1 17 . 1 1 29 29 GLU CB C 26 30.300 30.300 29.756 0.544 17768 8119 1 17 . 1 1 29 29 GLU H H 26 8.060 8.060 7.392 0.668 17768 8120 1 17 . 1 1 30 30 MET N N 27 115.100 115.100 116.206 -1.106 17768 8121 1 17 . 1 1 30 30 MET HA H 27 4.450 4.450 4.426 0.024 17768 8122 1 17 . 1 1 30 30 MET CA C 27 57.000 57.000 56.415 0.585 17768 8123 1 17 . 1 1 30 30 MET CB C 27 36.500 36.500 33.776 2.724 17768 8124 1 17 . 1 1 30 30 MET H H 27 7.920 7.920 7.994 -0.074 17768 8125 1 17 . 1 1 31 31 VAL N N 28 107.100 107.100 116.343 -9.243 17768 8126 1 17 . 1 1 31 31 VAL HA H 28 4.710 4.710 4.537 0.173 17768 8127 1 17 . 1 1 31 31 VAL CA C 28 58.600 58.600 60.806 -2.206 17768 8128 1 17 . 1 1 31 31 VAL CB C 28 36.500 36.500 34.942 1.558 17768 8129 1 17 . 1 1 31 31 VAL H H 28 7.180 7.180 7.691 -0.511 17768 8130 1 17 . 1 1 32 32 ASN N N 29 115.300 115.300 122.218 -6.918 17768 8131 1 17 . 1 1 32 32 ASN HA H 29 4.700 4.700 4.888 -0.188 17768 8132 1 17 . 1 1 32 32 ASN CA C 29 55.800 55.800 53.644 2.156 17768 8133 1 17 . 1 1 32 32 ASN CB C 29 40.400 40.400 39.956 0.444 17768 8134 1 17 . 1 1 32 32 ASN H H 29 8.670 8.670 9.021 -0.351 17768 8135 1 17 . 1 1 33 33 GLN N N 30 108.900 108.900 118.776 -9.876 17768 8136 1 17 . 1 1 33 33 GLN HA H 30 4.620 4.620 4.524 0.096 17768 8137 1 17 . 1 1 33 33 GLN CA C 30 55.600 55.600 55.289 0.311 17768 8138 1 17 . 1 1 33 33 GLN CB C 30 30.400 30.400 29.873 0.527 17768 8139 1 17 . 1 1 33 33 GLN H H 30 7.190 7.190 8.122 -0.932 17768 8140 1 17 . 1 1 34 34 VAL N N 31 122.000 122.000 121.441 0.559 17768 8141 1 17 . 1 1 34 34 VAL HA H 31 4.910 4.910 4.941 -0.031 17768 8142 1 17 . 1 1 34 34 VAL CA C 31 62.600 62.600 61.647 0.953 17768 8143 1 17 . 1 1 34 34 VAL CB C 31 33.800 33.800 31.003 2.797 17768 8144 1 17 . 1 1 34 34 VAL H H 31 8.860 8.860 8.046 0.814 17768 8145 1 17 . 1 1 35 35 THR N N 32 119.200 119.200 122.533 -3.333 17768 8146 1 17 . 1 1 35 35 THR HA H 32 4.900 4.900 4.739 0.161 17768 8147 1 17 . 1 1 35 35 THR CA C 32 59.100 59.100 60.821 -1.721 17768 8148 1 17 . 1 1 35 35 THR CB C 32 70.100 70.100 71.847 -1.747 17768 8149 1 17 . 1 1 35 35 THR H H 32 8.910 8.910 8.375 0.535 17768 8150 1 17 . 1 1 36 36 GLU H H 33 8.200 8.200 8.809 -0.609 17768 8151 1 17 . 1 1 38 38 PRO HA H 35 4.120 4.120 4.717 -0.597 17768 8152 1 17 . 1 1 39 39 GLY N N 36 111.100 111.100 108.836 2.264 17768 8153 1 17 . 1 1 39 39 GLY CA C 36 44.700 44.700 45.862 -1.162 17768 8154 1 17 . 1 1 39 39 GLY H H 36 8.570 8.570 8.423 0.147 17768 8155 1 17 . 1 1 40 40 LYS HA H 37 3.820 3.820 4.103 -0.283 17768 8156 1 17 . 1 1 40 40 LYS CA C 37 58.800 58.800 57.703 1.097 17768 8157 1 17 . 1 1 40 40 LYS CB C 37 32.600 32.600 30.948 1.652 17768 8158 1 17 . 1 1 40 40 LYS H H 37 7.070 7.070 8.628 -1.558 17768 8159 1 17 . 1 1 41 41 ASP N N 38 116.100 116.100 118.892 -2.792 17768 8160 1 17 . 1 1 41 41 ASP HA H 38 4.570 4.570 4.730 -0.160 17768 8161 1 17 . 1 1 41 41 ASP CA C 38 53.500 53.500 53.365 0.135 17768 8162 1 17 . 1 1 41 41 ASP CB C 38 40.800 40.800 41.519 -0.719 17768 8163 1 17 . 1 1 41 41 ASP H H 38 8.250 8.250 7.647 0.603 17768 8164 1 17 . 1 1 42 42 ASP N N 39 123.300 123.300 120.812 2.488 17768 8165 1 17 . 1 1 42 42 ASP HA H 39 4.450 4.450 4.787 -0.337 17768 8166 1 17 . 1 1 42 42 ASP CA C 39 53.500 53.500 51.730 1.770 17768 8167 1 17 . 1 1 42 42 ASP CB C 39 39.300 39.300 40.681 -1.381 17768 8168 1 17 . 1 1 42 42 ASP H H 39 7.070 7.070 7.694 -0.624 17768 8169 1 17 . 1 1 43 43 PRO HA H 40 4.300 4.300 4.036 0.264 17768 8170 1 17 . 1 1 43 43 PRO CA C 40 62.500 62.500 62.975 -0.475 17768 8171 1 17 . 1 1 43 43 PRO CB C 40 32.100 32.100 32.094 0.006 17768 8172 1 17 . 1 1 44 44 TYR N N 41 122.700 122.700 121.591 1.109 17768 8173 1 17 . 1 1 44 44 TYR HA H 41 4.600 4.600 4.872 -0.272 17768 8174 1 17 . 1 1 44 44 TYR CA C 41 55.100 55.100 56.135 -1.035 17768 8175 1 17 . 1 1 44 44 TYR CB C 41 37.500 37.500 37.755 -0.255 17768 8176 1 17 . 1 1 44 44 TYR H H 41 8.200 8.200 7.855 0.345 17768 8177 1 17 . 1 1 45 45 PRO HA H 42 5.600 5.600 5.362 0.238 17768 8178 1 17 . 1 1 45 45 PRO CA C 42 62.500 62.500 62.705 -0.205 17768 8179 1 17 . 1 1 45 45 PRO CB C 42 36.100 36.100 33.610 2.490 17768 8180 1 17 . 1 1 46 46 TYR N N 43 113.000 113.000 116.530 -3.530 17768 8181 1 17 . 1 1 46 46 TYR HA H 43 5.160 5.160 4.802 0.358 17768 8182 1 17 . 1 1 46 46 TYR CA C 43 57.700 57.700 57.965 -0.265 17768 8183 1 17 . 1 1 46 46 TYR CB C 43 40.900 40.900 39.611 1.289 17768 8184 1 17 . 1 1 46 46 TYR H H 43 8.640 8.640 8.539 0.101 17768 8185 1 17 . 1 1 47 47 VAL N N 44 118.300 118.300 119.344 -1.044 17768 8186 1 17 . 1 1 47 47 VAL HA H 44 5.500 5.500 4.716 0.784 17768 8187 1 17 . 1 1 47 47 VAL CA C 44 60.800 60.800 60.726 0.074 17768 8188 1 17 . 1 1 47 47 VAL CB C 44 35.300 35.300 36.127 -0.827 17768 8189 1 17 . 1 1 47 47 VAL H H 44 8.210 8.210 8.295 -0.085 17768 8190 1 17 . 1 1 48 48 VAL N N 45 127.100 127.100 119.219 7.881 17768 8191 1 17 . 1 1 48 48 VAL HA H 45 5.510 5.510 5.368 0.142 17768 8192 1 17 . 1 1 48 48 VAL CA C 45 59.700 59.700 59.045 0.654 17768 8193 1 17 . 1 1 48 48 VAL CB C 45 35.300 35.300 36.082 -0.782 17768 8194 1 17 . 1 1 48 48 VAL H H 45 9.960 9.960 8.671 1.289 17768 8195 1 17 . 1 1 49 49 ILE N N 46 126.500 126.500 121.227 5.273 17768 8196 1 17 . 1 1 49 49 ILE HA H 46 3.990 3.990 4.725 -0.735 17768 8197 1 17 . 1 1 49 49 ILE CA C 46 60.900 60.900 60.003 0.897 17768 8198 1 17 . 1 1 49 49 ILE CB C 46 38.200 38.200 37.700 0.500 17768 8199 1 17 . 1 1 49 49 ILE H H 46 8.160 8.160 7.983 0.177 17768 8200 1 17 . 1 1 50 50 GLY N N 47 116.200 116.200 113.418 2.782 17768 8201 1 17 . 1 1 50 50 GLY CA C 47 44.900 44.900 45.368 -0.468 17768 8202 1 17 . 1 1 50 50 GLY H H 47 8.100 8.100 8.224 -0.124 17768 8203 1 17 . 1 1 51 51 ASP N N 48 118.000 118.000 119.255 -1.255 17768 8204 1 17 . 1 1 51 51 ASP HA H 48 4.490 4.490 5.278 -0.788 17768 8205 1 17 . 1 1 51 51 ASP CA C 48 54.900 54.900 53.067 1.833 17768 8206 1 17 . 1 1 51 51 ASP CB C 48 42.500 42.500 44.188 -1.688 17768 8207 1 17 . 1 1 51 51 ASP H H 48 8.150 8.150 8.367 -0.217 17768 8208 1 17 . 1 1 52 52 GLN N N 49 118.000 118.000 124.508 -6.508 17768 8209 1 17 . 1 1 52 52 GLN HA H 49 4.910 4.910 4.758 0.152 17768 8210 1 17 . 1 1 52 52 GLN CA C 49 55.000 55.000 55.639 -0.639 17768 8211 1 17 . 1 1 52 52 GLN CB C 49 31.100 31.100 30.689 0.411 17768 8212 1 17 . 1 1 52 52 GLN H H 49 8.400 8.400 8.495 -0.095 17768 8213 1 17 . 1 1 53 53 SER N N 50 115.900 115.900 116.413 -0.513 17768 8214 1 17 . 1 1 53 53 SER CA C 50 58.200 58.200 58.236 -0.036 17768 8215 1 17 . 1 1 53 53 SER CB C 50 64.700 64.700 64.207 0.493 17768 8216 1 17 . 1 1 53 53 SER H H 50 8.770 8.770 8.190 0.580 17768 8217 1 17 . 1 1 56 56 PRO HA H 53 4.300 4.300 4.620 -0.320 17768 8218 1 17 . 1 1 57 57 PHE N N 54 126.200 126.200 125.725 0.475 17768 8219 1 17 . 1 1 57 57 PHE HA H 54 4.860 4.860 4.688 0.172 17768 8220 1 17 . 1 1 57 57 PHE CA C 54 53.100 53.100 57.383 -4.283 17768 8221 1 17 . 1 1 57 57 PHE CB C 54 40.400 40.400 41.557 -1.157 17768 8222 1 17 . 1 1 57 57 PHE H H 54 8.620 8.620 8.427 0.193 17768 8223 1 17 . 1 1 59 59 THR HA H 56 4.910 4.910 4.479 0.431 17768 8224 1 17 . 1 1 60 60 LYS N N 57 123.900 123.900 125.273 -1.373 17768 8225 1 17 . 1 1 60 60 LYS HA H 57 4.670 4.670 4.438 0.232 17768 8226 1 17 . 1 1 60 60 LYS CA C 57 56.900 56.900 55.623 1.277 17768 8227 1 17 . 1 1 60 60 LYS CB C 57 31.400 31.400 33.081 -1.681 17768 8228 1 17 . 1 1 60 60 LYS H H 57 8.760 8.760 8.558 0.202 17768 8229 1 17 . 1 1 61 61 SER N N 58 113.900 113.900 115.461 -1.561 17768 8230 1 17 . 1 1 61 61 SER HA H 58 4.690 4.690 4.144 0.546 17768 8231 1 17 . 1 1 61 61 SER CA C 58 55.000 55.000 58.967 -3.967 17768 8232 1 17 . 1 1 61 61 SER CB C 58 63.000 63.000 62.297 0.703 17768 8233 1 17 . 1 1 61 61 SER H H 58 8.400 8.400 8.852 -0.452 17768 8234 1 17 . 1 1 66 66 ASN N N 63 117.100 117.100 118.291 -1.191 17768 8235 1 17 . 1 1 66 66 ASN HA H 63 5.660 5.660 5.752 -0.092 17768 8236 1 17 . 1 1 66 66 ASN CA C 63 53.100 53.100 52.311 0.789 17768 8237 1 17 . 1 1 66 66 ASN CB C 63 41.400 41.400 40.647 0.753 17768 8238 1 17 . 1 1 66 66 ASN H H 63 8.260 8.260 7.803 0.457 17768 8239 1 17 . 1 1 67 67 ILE N N 64 120.300 120.300 122.232 -1.932 17768 8240 1 17 . 1 1 67 67 ILE HA H 64 4.620 4.620 4.458 0.162 17768 8241 1 17 . 1 1 67 67 ILE CA C 64 61.300 61.300 59.834 1.466 17768 8242 1 17 . 1 1 67 67 ILE CB C 64 43.200 43.200 38.952 4.248 17768 8243 1 17 . 1 1 67 67 ILE H H 64 8.910 8.910 9.018 -0.108 17768 8244 1 17 . 1 1 68 68 THR N N 65 124.100 124.100 122.332 1.768 17768 8245 1 17 . 1 1 68 68 THR HA H 65 5.490 5.490 5.071 0.419 17768 8246 1 17 . 1 1 68 68 THR CA C 65 61.900 61.900 60.847 1.053 17768 8247 1 17 . 1 1 68 68 THR CB C 65 70.200 70.200 69.730 0.470 17768 8248 1 17 . 1 1 68 68 THR H H 65 8.940 8.940 8.581 0.359 17768 8249 1 17 . 1 1 69 69 MET N N 66 126.700 126.700 124.921 1.779 17768 8250 1 17 . 1 1 69 69 MET HA H 66 5.050 5.050 5.102 -0.052 17768 8251 1 17 . 1 1 69 69 MET CA C 66 55.100 55.100 54.515 0.585 17768 8252 1 17 . 1 1 69 69 MET CB C 66 38.100 38.100 37.837 0.263 17768 8253 1 17 . 1 1 69 69 MET H H 66 9.200 9.200 8.838 0.362 17768 8254 1 17 . 1 1 70 70 ASP N N 67 123.500 123.500 120.949 2.551 17768 8255 1 17 . 1 1 70 70 ASP HA H 67 5.410 5.410 5.418 -0.008 17768 8256 1 17 . 1 1 70 70 ASP CA C 67 53.000 53.000 52.588 0.412 17768 8257 1 17 . 1 1 70 70 ASP CB C 67 43.500 43.500 44.848 -1.348 17768 8258 1 17 . 1 1 70 70 ASP H H 67 7.720 7.720 8.284 -0.564 17768 8259 1 17 . 1 1 71 71 PHE N N 68 116.900 116.900 116.361 0.539 17768 8260 1 17 . 1 1 71 71 PHE HA H 68 4.830 4.830 5.384 -0.554 17768 8261 1 17 . 1 1 71 71 PHE CA C 68 57.000 57.000 55.091 1.909 17768 8262 1 17 . 1 1 71 71 PHE CB C 68 43.000 43.000 41.261 1.739 17768 8263 1 17 . 1 1 71 71 PHE H H 68 9.130 9.130 8.913 0.217 17768 8264 1 17 . 1 1 72 72 HIS N N 69 120.400 120.400 120.526 -0.126 17768 8265 1 17 . 1 1 72 72 HIS HA H 69 5.430 5.430 4.931 0.499 17768 8266 1 17 . 1 1 72 72 HIS CA C 69 55.200 55.200 54.940 0.260 17768 8267 1 17 . 1 1 72 72 HIS CB C 69 35.100 35.100 32.539 2.561 17768 8268 1 17 . 1 1 72 72 HIS H H 69 9.350 9.350 9.368 -0.018 17768 8269 1 17 . 1 1 73 73 VAL N N 70 124.900 124.900 122.470 2.430 17768 8270 1 17 . 1 1 73 73 VAL HA H 70 4.440 4.440 4.031 0.409 17768 8271 1 17 . 1 1 73 73 VAL CA C 70 62.000 62.000 59.335 2.665 17768 8272 1 17 . 1 1 73 73 VAL CB C 70 34.300 34.300 34.398 -0.098 17768 8273 1 17 . 1 1 73 73 VAL H H 70 9.610 9.610 8.454 1.156 17768 8274 1 17 . 1 1 74 74 TRP N N 71 129.500 129.500 126.868 2.632 17768 8275 1 17 . 1 1 74 74 TRP HA H 71 4.940 4.940 4.962 -0.022 17768 8276 1 17 . 1 1 74 74 TRP CA C 71 55.800 55.800 55.214 0.586 17768 8277 1 17 . 1 1 74 74 TRP CB C 71 31.000 31.000 32.631 -1.631 17768 8278 1 17 . 1 1 74 74 TRP H H 71 8.790 8.790 8.490 0.300 17768 8279 1 17 . 1 1 75 75 GLY CA C 72 44.400 44.400 43.868 0.532 17768 8280 1 17 . 1 1 76 76 GLY N N 73 105.500 105.500 107.702 -2.202 17768 8281 1 17 . 1 1 76 76 GLY CA C 73 44.800 44.800 45.407 -0.608 17768 8282 1 17 . 1 1 76 76 GLY H H 73 8.710 8.710 8.089 0.621 17768 8283 1 17 . 1 1 77 77 THR N N 74 114.200 114.200 115.341 -1.141 17768 8284 1 17 . 1 1 77 77 THR HA H 74 4.460 4.460 4.352 0.108 17768 8285 1 17 . 1 1 77 77 THR CA C 74 62.700 62.700 62.580 0.120 17768 8286 1 17 . 1 1 77 77 THR CB C 74 70.000 70.000 69.761 0.239 17768 8287 1 17 . 1 1 77 77 THR H H 74 9.010 9.010 8.653 0.357 17768 8288 1 17 . 1 1 78 78 THR N N 75 110.800 110.800 115.456 -4.656 17768 8289 1 17 . 1 1 78 78 THR CA C 75 59.100 59.100 59.814 -0.714 17768 8290 1 17 . 1 1 78 78 THR H H 75 7.960 7.960 7.680 0.280 17768 8291 1 17 . 1 1 79 79 ARG CA C 76 60.300 60.300 58.360 1.940 17768 8292 1 17 . 1 1 79 79 ARG CB C 76 29.600 29.600 29.742 -0.142 17768 8293 1 17 . 1 1 80 80 ALA N N 77 120.500 120.500 122.428 -1.928 17768 8294 1 17 . 1 1 80 80 ALA HA H 77 4.020 4.020 4.073 -0.053 17768 8295 1 17 . 1 1 80 80 ALA CA C 77 55.400 55.400 54.630 0.770 17768 8296 1 17 . 1 1 80 80 ALA CB C 77 18.700 18.700 18.476 0.225 17768 8297 1 17 . 1 1 80 80 ALA H H 77 8.290 8.290 8.322 -0.032 17768 8298 1 17 . 1 1 81 81 GLU N N 78 118.800 118.800 118.493 0.307 17768 8299 1 17 . 1 1 81 81 GLU HA H 78 4.040 4.040 4.172 -0.132 17768 8300 1 17 . 1 1 81 81 GLU CA C 78 59.700 59.700 59.418 0.282 17768 8301 1 17 . 1 1 81 81 GLU CB C 78 30.500 30.500 29.206 1.294 17768 8302 1 17 . 1 1 81 81 GLU H H 78 7.930 7.930 7.953 -0.023 17768 8303 1 17 . 1 1 82 82 ALA N N 79 119.700 119.700 121.095 -1.395 17768 8304 1 17 . 1 1 82 82 ALA HA H 79 3.880 3.880 4.024 -0.144 17768 8305 1 17 . 1 1 82 82 ALA CA C 79 55.500 55.500 55.401 0.099 17768 8306 1 17 . 1 1 82 82 ALA CB C 79 18.400 18.400 18.429 -0.029 17768 8307 1 17 . 1 1 82 82 ALA H H 79 7.470 7.470 7.710 -0.240 17768 8308 1 17 . 1 1 83 83 GLN N N 80 120.700 120.700 118.481 2.219 17768 8309 1 17 . 1 1 83 83 GLN HA H 80 3.830 3.830 4.052 -0.222 17768 8310 1 17 . 1 1 83 83 GLN CA C 80 59.200 59.200 58.812 0.388 17768 8311 1 17 . 1 1 83 83 GLN CB C 80 28.700 28.700 28.659 0.041 17768 8312 1 17 . 1 1 83 83 GLN H H 80 8.690 8.690 7.643 1.047 17768 8313 1 17 . 1 1 84 84 ASP N N 81 123.100 123.100 121.232 1.868 17768 8314 1 17 . 1 1 84 84 ASP HA H 81 4.370 4.370 4.344 0.026 17768 8315 1 17 . 1 1 84 84 ASP CA C 81 58.500 58.500 57.877 0.623 17768 8316 1 17 . 1 1 84 84 ASP CB C 81 40.300 40.300 40.638 -0.338 17768 8317 1 17 . 1 1 84 84 ASP H H 81 8.480 8.480 8.541 -0.061 17768 8318 1 17 . 1 1 85 85 ILE N N 82 119.300 119.300 116.621 2.679 17768 8319 1 17 . 1 1 85 85 ILE HA H 82 3.540 3.540 3.779 -0.239 17768 8320 1 17 . 1 1 85 85 ILE CA C 82 66.700 66.700 64.916 1.784 17768 8321 1 17 . 1 1 85 85 ILE CB C 82 38.500 38.500 37.598 0.902 17768 8322 1 17 . 1 1 85 85 ILE H H 82 8.340 8.340 8.156 0.184 17768 8323 1 17 . 1 1 86 86 SER N N 83 114.800 114.800 116.279 -1.479 17768 8324 1 17 . 1 1 86 86 SER HA H 83 4.560 4.560 4.051 0.509 17768 8325 1 17 . 1 1 86 86 SER CA C 83 63.500 63.500 61.805 1.695 17768 8326 1 17 . 1 1 86 86 SER H H 83 7.880 7.880 7.827 0.053 17768 8327 1 17 . 1 1 87 87 SER N N 84 117.400 117.400 117.439 -0.039 17768 8328 1 17 . 1 1 87 87 SER HA H 84 4.400 4.400 4.139 0.261 17768 8329 1 17 . 1 1 87 87 SER CA C 84 58.100 58.100 61.830 -3.730 17768 8330 1 17 . 1 1 87 87 SER H H 84 8.320 8.320 8.484 -0.164 17768 8331 1 17 . 1 1 88 88 ARG N N 85 121.100 121.100 120.671 0.429 17768 8332 1 17 . 1 1 88 88 ARG HA H 85 4.090 4.090 4.261 -0.171 17768 8333 1 17 . 1 1 88 88 ARG CA C 85 58.700 58.700 58.124 0.576 17768 8334 1 17 . 1 1 88 88 ARG H H 85 7.780 7.780 8.415 -0.635 17768 8335 1 17 . 1 1 89 89 VAL N N 86 121.200 121.200 121.324 -0.124 17768 8336 1 17 . 1 1 89 89 VAL HA H 86 3.360 3.360 3.614 -0.254 17768 8337 1 17 . 1 1 89 89 VAL CA C 86 67.500 67.500 66.417 1.083 17768 8338 1 17 . 1 1 89 89 VAL CB C 86 31.000 31.000 31.708 -0.708 17768 8339 1 17 . 1 1 89 89 VAL H H 86 8.190 8.190 7.929 0.261 17768 8340 1 17 . 1 1 90 90 LEU N N 87 117.500 117.500 119.673 -2.173 17768 8341 1 17 . 1 1 90 90 LEU HA H 87 3.690 3.690 3.849 -0.159 17768 8342 1 17 . 1 1 90 90 LEU CA C 87 58.300 58.300 58.349 -0.049 17768 8343 1 17 . 1 1 90 90 LEU CB C 87 41.300 41.300 41.075 0.225 17768 8344 1 17 . 1 1 90 90 LEU H H 87 7.330 7.330 7.921 -0.591 17768 8345 1 17 . 1 1 91 91 GLU N N 88 118.500 118.500 119.592 -1.092 17768 8346 1 17 . 1 1 91 91 GLU HA H 88 3.620 3.620 3.902 -0.282 17768 8347 1 17 . 1 1 91 91 GLU CA C 88 59.100 59.100 59.037 0.063 17768 8348 1 17 . 1 1 91 91 GLU CB C 88 30.600 30.600 29.541 1.059 17768 8349 1 17 . 1 1 91 91 GLU H H 88 7.810 7.810 7.818 -0.008 17768 8350 1 17 . 1 1 92 92 ALA N N 89 121.800 121.800 121.331 0.469 17768 8351 1 17 . 1 1 92 92 ALA HA H 89 3.060 3.060 3.719 -0.659 17768 8352 1 17 . 1 1 92 92 ALA CA C 89 54.400 54.400 54.810 -0.410 17768 8353 1 17 . 1 1 92 92 ALA CB C 89 20.200 20.200 18.978 1.222 17768 8354 1 17 . 1 1 92 92 ALA H H 89 7.820 7.820 7.719 0.101 17768 8355 1 17 . 1 1 93 93 LEU N N 90 113.600 113.600 118.951 -5.351 17768 8356 1 17 . 1 1 93 93 LEU HA H 90 4.020 4.020 4.344 -0.324 17768 8357 1 17 . 1 1 93 93 LEU CA C 90 57.200 57.200 57.798 -0.598 17768 8358 1 17 . 1 1 93 93 LEU CB C 90 43.700 43.700 41.669 2.031 17768 8359 1 17 . 1 1 93 93 LEU H H 90 7.570 7.570 8.396 -0.826 17768 8360 1 17 . 1 1 94 94 THR N N 91 102.400 102.400 110.604 -8.204 17768 8361 1 17 . 1 1 94 94 THR HA H 91 4.510 4.510 4.415 0.095 17768 8362 1 17 . 1 1 94 94 THR CA C 91 61.500 61.500 62.533 -1.033 17768 8363 1 17 . 1 1 94 94 THR CB C 91 71.300 71.300 68.334 2.966 17768 8364 1 17 . 1 1 94 94 THR H H 91 7.280 7.280 7.621 -0.341 17768 8365 1 17 . 1 1 95 95 TYR N N 92 123.600 123.600 122.611 0.989 17768 8366 1 17 . 1 1 95 95 TYR HA H 92 4.330 4.330 4.334 -0.004 17768 8367 1 17 . 1 1 95 95 TYR CA C 92 59.700 59.700 59.689 0.011 17768 8368 1 17 . 1 1 95 95 TYR CB C 92 37.600 37.600 39.214 -1.614 17768 8369 1 17 . 1 1 95 95 TYR H H 92 7.900 7.900 7.534 0.366 17768 8370 1 17 . 1 1 96 96 LYS N N 93 117.500 117.500 120.733 -3.233 17768 8371 1 17 . 1 1 96 96 LYS HA H 93 4.550 4.550 4.473 0.077 17768 8372 1 17 . 1 1 96 96 LYS CA C 93 53.700 53.700 52.250 1.450 17768 8373 1 17 . 1 1 96 96 LYS CB C 93 33.500 33.500 32.825 0.675 17768 8374 1 17 . 1 1 96 96 LYS H H 93 7.000 7.000 7.512 -0.512 17768 8375 1 17 . 1 1 97 97 PRO HA H 94 4.370 4.370 4.419 -0.049 17768 8376 1 17 . 1 1 97 97 PRO CA C 94 63.600 63.600 62.529 1.071 17768 8377 1 17 . 1 1 97 97 PRO CB C 94 32.700 32.700 32.518 0.182 17768 8378 1 17 . 1 1 98 98 LEU N N 95 125.400 125.400 123.192 2.208 17768 8379 1 17 . 1 1 98 98 LEU HA H 95 4.620 4.620 4.384 0.236 17768 8380 1 17 . 1 1 98 98 LEU CA C 95 53.800 53.800 55.118 -1.318 17768 8381 1 17 . 1 1 98 98 LEU CB C 95 43.600 43.600 40.706 2.894 17768 8382 1 17 . 1 1 98 98 LEU H H 95 8.380 8.380 8.626 -0.246 17768 8383 1 17 . 1 1 99 99 MET N N 96 123.100 123.100 123.409 -0.309 17768 8384 1 17 . 1 1 99 99 MET HA H 96 5.480 5.480 5.338 0.142 17768 8385 1 17 . 1 1 99 99 MET CA C 96 55.200 55.200 54.613 0.587 17768 8386 1 17 . 1 1 99 99 MET CB C 96 37.200 37.200 36.921 0.279 17768 8387 1 17 . 1 1 99 99 MET H H 96 8.480 8.480 8.363 0.117 17768 8388 1 17 . 1 1 100 100 PHE N N 97 122.900 122.900 125.646 -2.746 17768 8389 1 17 . 1 1 100 100 PHE HA H 97 4.390 4.390 4.945 -0.555 17768 8390 1 17 . 1 1 100 100 PHE CA C 97 60.300 60.300 57.792 2.508 17768 8391 1 17 . 1 1 100 100 PHE CB C 97 43.100 43.100 41.233 1.867 17768 8392 1 17 . 1 1 100 100 PHE H H 97 8.640 8.640 9.262 -0.622 17768 8393 1 17 . 1 1 101 101 GLU N N 98 125.300 125.300 126.558 -1.258 17768 8394 1 17 . 1 1 101 101 GLU HA H 98 3.430 3.430 3.798 -0.368 17768 8395 1 17 . 1 1 101 101 GLU CA C 98 58.200 58.200 56.671 1.529 17768 8396 1 17 . 1 1 101 101 GLU CB C 98 28.400 28.400 27.368 1.032 17768 8397 1 17 . 1 1 101 101 GLU H H 98 8.640 8.640 9.041 -0.401 17768 8398 1 17 . 1 1 102 102 GLY N N 99 107.100 107.100 103.446 3.654 17768 8399 1 17 . 1 1 102 102 GLY CA C 99 45.700 45.700 44.866 0.834 17768 8400 1 17 . 1 1 102 102 GLY H H 99 8.250 8.250 8.176 0.074 17768 8401 1 17 . 1 1 103 103 PHE N N 100 120.200 120.200 123.784 -3.584 17768 8402 1 17 . 1 1 103 103 PHE HA H 100 4.730 4.730 4.563 0.167 17768 8403 1 17 . 1 1 103 103 PHE CA C 100 57.900 57.900 55.610 2.290 17768 8404 1 17 . 1 1 103 103 PHE CB C 100 43.000 43.000 39.934 3.066 17768 8405 1 17 . 1 1 103 103 PHE H H 100 8.310 8.310 7.575 0.735 17768 8406 1 17 . 1 1 104 104 THR N N 101 116.100 116.100 123.131 -7.031 17768 8407 1 17 . 1 1 104 104 THR HA H 101 4.970 4.970 4.674 0.296 17768 8408 1 17 . 1 1 104 104 THR CA C 101 61.900 61.900 61.195 0.705 17768 8409 1 17 . 1 1 104 104 THR CB C 101 71.400 71.400 69.940 1.460 17768 8410 1 17 . 1 1 104 104 THR H H 101 8.250 8.250 8.237 0.013 17768 8411 1 17 . 1 1 105 105 PHE N N 102 123.200 123.200 125.179 -1.979 17768 8412 1 17 . 1 1 105 105 PHE HA H 102 5.610 5.610 5.223 0.387 17768 8413 1 17 . 1 1 105 105 PHE CA C 102 55.600 55.600 55.603 -0.003 17768 8414 1 17 . 1 1 105 105 PHE CB C 102 42.600 42.600 40.894 1.706 17768 8415 1 17 . 1 1 105 105 PHE H H 102 8.840 8.840 8.054 0.786 17768 8416 1 17 . 1 1 106 106 VAL N N 103 120.000 120.000 122.449 -2.449 17768 8417 1 17 . 1 1 106 106 VAL HA H 103 4.500 4.500 4.430 0.070 17768 8418 1 17 . 1 1 106 106 VAL CA C 103 61.200 61.200 60.164 1.036 17768 8419 1 17 . 1 1 106 106 VAL CB C 103 35.200 35.200 35.360 -0.160 17768 8420 1 17 . 1 1 106 106 VAL H H 103 8.460 8.460 9.066 -0.606 17768 8421 1 17 . 1 1 107 107 ALA N N 104 130.400 130.400 129.686 0.714 17768 8422 1 17 . 1 1 107 107 ALA HA H 104 3.840 3.840 4.329 -0.489 17768 8423 1 17 . 1 1 107 107 ALA CA C 104 52.400 52.400 51.824 0.577 17768 8424 1 17 . 1 1 107 107 ALA CB C 104 17.800 17.800 19.390 -1.590 17768 8425 1 17 . 1 1 107 107 ALA H H 104 9.210 9.210 8.552 0.658 17768 8426 1 17 . 1 1 108 108 LYS N N 105 127.100 127.100 125.043 2.057 17768 8427 1 17 . 1 1 108 108 LYS HA H 105 4.230 4.230 4.453 -0.223 17768 8428 1 17 . 1 1 108 108 LYS CA C 105 56.200 56.200 55.698 0.502 17768 8429 1 17 . 1 1 108 108 LYS H H 105 8.670 8.670 8.632 0.038 17768 8430 1 17 . 1 1 115 115 VAL HA H 112 4.500 4.500 4.243 0.257 17768 8431 1 17 . 1 1 115 115 VAL CA C 112 62.200 62.200 61.820 0.380 17768 8432 1 17 . 1 1 115 115 VAL CB C 112 33.500 33.500 32.781 0.719 17768 8433 1 17 . 1 1 116 116 ILE N N 113 125.200 125.200 124.416 0.784 17768 8434 1 17 . 1 1 116 116 ILE HA H 113 4.520 4.520 4.394 0.126 17768 8435 1 17 . 1 1 116 116 ILE CA C 113 59.900 59.900 60.300 -0.400 17768 8436 1 17 . 1 1 116 116 ILE CB C 113 41.700 41.700 38.156 3.544 17768 8437 1 17 . 1 1 116 116 ILE H H 113 8.760 8.760 8.245 0.515 17768 8438 1 17 . 1 1 117 117 THR N N 114 119.000 119.000 122.048 -3.048 17768 8439 1 17 . 1 1 117 117 THR HA H 114 4.560 4.560 4.435 0.125 17768 8440 1 17 . 1 1 117 117 THR CA C 114 62.300 62.300 62.393 -0.093 17768 8441 1 17 . 1 1 117 117 THR CB C 114 69.400 69.400 70.052 -0.651 17768 8442 1 17 . 1 1 117 117 THR H H 114 8.380 8.380 8.339 0.041 17768 8443 1 17 . 1 1 118 118 ASP N N 115 126.200 126.200 127.280 -1.080 17768 8444 1 17 . 1 1 118 118 ASP HA H 115 4.650 4.650 4.929 -0.279 17768 8445 1 17 . 1 1 118 118 ASP CA C 115 54.500 54.500 53.584 0.916 17768 8446 1 17 . 1 1 118 118 ASP CB C 115 43.300 43.300 43.648 -0.348 17768 8447 1 17 . 1 1 118 118 ASP H H 115 8.920 8.920 8.645 0.275 17768 8448 1 17 . 1 1 119 119 THR HA H 116 3.990 3.990 4.165 -0.175 17768 8449 1 17 . 1 1 119 119 THR CA C 116 64.800 64.800 64.463 0.337 17768 8450 1 17 . 1 1 119 119 THR CB C 116 69.200 69.200 69.169 0.031 17768 8451 1 17 . 1 1 120 120 ASP N N 117 120.500 120.500 119.642 0.858 17768 8452 1 17 . 1 1 120 120 ASP CA C 117 54.800 54.800 54.252 0.548 17768 8453 1 17 . 1 1 120 120 ASP CB C 117 39.700 39.700 41.238 -1.538 17768 8454 1 17 . 1 1 120 120 ASP H H 117 8.360 8.360 8.126 0.234 17768 8455 1 17 . 1 1 121 121 GLY N N 118 108.600 108.600 109.425 -0.825 17768 8456 1 17 . 1 1 121 121 GLY CA C 118 45.800 45.800 45.215 0.585 17768 8457 1 17 . 1 1 121 121 GLY H H 118 8.310 8.310 7.739 0.571 17768 8458 1 17 . 1 1 122 122 VAL N N 119 118.600 118.600 119.524 -0.924 17768 8459 1 17 . 1 1 122 122 VAL HA H 119 4.200 4.200 4.198 0.002 17768 8460 1 17 . 1 1 122 122 VAL CA C 119 63.200 63.200 61.320 1.880 17768 8461 1 17 . 1 1 122 122 VAL CB C 119 36.000 36.000 33.033 2.967 17768 8462 1 17 . 1 1 122 122 VAL H H 119 8.500 8.500 7.621 0.879 17768 8463 1 17 . 1 1 123 123 THR N N 120 123.300 123.300 117.258 6.042 17768 8464 1 17 . 1 1 123 123 THR HA H 120 4.030 4.030 4.373 -0.343 17768 8465 1 17 . 1 1 123 123 THR CA C 120 64.800 64.800 62.031 2.769 17768 8466 1 17 . 1 1 123 123 THR CB C 120 68.400 68.400 69.564 -1.164 17768 8467 1 17 . 1 1 123 123 THR H H 120 9.700 9.700 8.344 1.356 17768 8468 1 17 . 1 1 124 124 LYS N N 121 125.500 125.500 127.189 -1.689 17768 8469 1 17 . 1 1 124 124 LYS HA H 121 4.550 4.550 4.543 0.007 17768 8470 1 17 . 1 1 124 124 LYS CA C 121 54.300 54.300 55.743 -1.443 17768 8471 1 17 . 1 1 124 124 LYS H H 121 8.650 8.650 8.662 -0.012 17768 8472 1 17 . 1 1 125 125 HIS N N 122 121.400 121.400 120.056 1.344 17768 8473 1 17 . 1 1 125 125 HIS HA H 122 5.080 5.080 5.127 -0.047 17768 8474 1 17 . 1 1 125 125 HIS CA C 122 51.600 51.600 53.753 -2.153 17768 8475 1 17 . 1 1 125 125 HIS CB C 122 31.600 31.600 32.435 -0.835 17768 8476 1 17 . 1 1 125 125 HIS H H 122 8.580 8.580 8.220 0.360 17768 8477 1 17 . 1 1 126 126 GLY N N 123 114.000 114.000 109.540 4.460 17768 8478 1 17 . 1 1 126 126 GLY CA C 123 44.200 44.200 44.354 -0.154 17768 8479 1 17 . 1 1 126 126 GLY H H 123 10.010 10.010 8.765 1.245 17768 8480 1 17 . 1 1 127 127 ILE N N 124 124.000 124.000 125.005 -1.005 17768 8481 1 17 . 1 1 127 127 ILE HA H 124 4.480 4.480 4.470 0.010 17768 8482 1 17 . 1 1 127 127 ILE CA C 124 60.700 60.700 59.289 1.411 17768 8483 1 17 . 1 1 127 127 ILE CB C 124 41.100 41.100 39.328 1.772 17768 8484 1 17 . 1 1 127 127 ILE H H 124 8.740 8.740 8.420 0.320 17768 8485 1 17 . 1 1 128 128 ILE N N 125 126.200 126.200 130.419 -4.219 17768 8486 1 17 . 1 1 128 128 ILE HA H 125 4.780 4.780 4.336 0.444 17768 8487 1 17 . 1 1 128 128 ILE CA C 125 60.100 60.100 60.400 -0.300 17768 8488 1 17 . 1 1 128 128 ILE CB C 125 41.800 41.800 39.929 1.871 17768 8489 1 17 . 1 1 128 128 ILE H H 125 8.640 8.640 8.852 -0.212 17768 8490 1 17 . 1 1 129 129 LYS N N 126 126.300 126.300 128.653 -2.353 17768 8491 1 17 . 1 1 129 129 LYS HA H 126 5.410 5.410 4.753 0.657 17768 8492 1 17 . 1 1 129 129 LYS CA C 126 55.600 55.600 55.018 0.582 17768 8493 1 17 . 1 1 129 129 LYS CB C 126 36.100 36.100 34.706 1.394 17768 8494 1 17 . 1 1 129 129 LYS H H 126 8.990 8.990 8.589 0.401 17768 8495 1 17 . 1 1 130 130 VAL N N 127 126.300 126.300 125.294 1.006 17768 8496 1 17 . 1 1 130 130 VAL HA H 127 4.560 4.560 4.141 0.419 17768 8497 1 17 . 1 1 130 130 VAL CA C 127 61.100 61.100 60.151 0.949 17768 8498 1 17 . 1 1 130 130 VAL CB C 127 36.000 36.000 34.947 1.053 17768 8499 1 17 . 1 1 130 130 VAL H H 127 8.880 8.880 8.829 0.051 17768 8500 1 17 . 1 1 131 131 ARG N N 128 126.600 126.600 122.689 3.911 17768 8501 1 17 . 1 1 131 131 ARG HA H 128 4.960 4.960 5.358 -0.398 17768 8502 1 17 . 1 1 131 131 ARG CA C 128 55.600 55.600 53.756 1.844 17768 8503 1 17 . 1 1 131 131 ARG CB C 128 32.600 32.600 31.230 1.370 17768 8504 1 17 . 1 1 131 131 ARG H H 128 8.720 8.720 7.853 0.867 17768 8505 1 17 . 1 1 132 132 PHE N N 129 125.700 125.700 125.275 0.425 17768 8506 1 17 . 1 1 132 132 PHE HA H 129 5.610 5.610 5.263 0.347 17768 8507 1 17 . 1 1 132 132 PHE CA C 129 56.600 56.600 56.253 0.347 17768 8508 1 17 . 1 1 132 132 PHE CB C 129 42.400 42.400 40.729 1.671 17768 8509 1 17 . 1 1 132 132 PHE H H 129 9.720 9.720 9.212 0.508 17768 8510 1 17 . 1 1 133 133 THR N N 130 114.700 114.700 118.599 -3.899 17768 8511 1 17 . 1 1 133 133 THR HA H 130 5.070 5.070 4.871 0.199 17768 8512 1 17 . 1 1 133 133 THR CA C 130 61.800 61.800 61.774 0.026 17768 8513 1 17 . 1 1 133 133 THR CB C 130 71.100 71.100 70.659 0.441 17768 8514 1 17 . 1 1 133 133 THR H H 130 9.100 9.100 9.417 -0.317 17768 8515 1 17 . 1 1 134 134 ILE N N 131 123.000 123.000 123.072 -0.072 17768 8516 1 17 . 1 1 134 134 ILE CA C 131 61.400 61.400 60.724 0.676 17768 8517 1 17 . 1 1 134 134 ILE H H 131 8.400 8.400 8.242 0.158 17768 8518 1 18 . 1 1 6 6 TRP HA H 3 4.240 4.240 4.766 -0.526 17768 8519 1 18 . 1 1 6 6 TRP CB C 3 29.900 29.900 30.450 -0.550 17768 8520 1 18 . 1 1 8 8 LEU CA C 5 57.800 57.800 56.825 0.975 17768 8521 1 18 . 1 1 8 8 LEU CB C 5 39.700 39.700 40.867 -1.167 17768 8522 1 18 . 1 1 9 9 ALA N N 6 122.500 122.500 121.924 0.576 17768 8523 1 18 . 1 1 9 9 ALA HA H 6 2.980 2.980 4.124 -1.144 17768 8524 1 18 . 1 1 9 9 ALA CA C 6 54.700 54.700 55.415 -0.715 17768 8525 1 18 . 1 1 9 9 ALA CB C 6 18.800 18.800 18.320 0.480 17768 8526 1 18 . 1 1 9 9 ALA H H 6 8.150 8.150 8.527 -0.377 17768 8527 1 18 . 1 1 10 10 SER N N 7 112.300 112.300 113.928 -1.628 17768 8528 1 18 . 1 1 10 10 SER HA H 7 3.660 3.660 4.308 -0.648 17768 8529 1 18 . 1 1 10 10 SER CA C 7 62.300 62.300 61.811 0.489 17768 8530 1 18 . 1 1 10 10 SER H H 7 7.910 7.910 8.306 -0.396 17768 8531 1 18 . 1 1 11 11 ARG N N 8 122.300 122.300 120.894 1.406 17768 8532 1 18 . 1 1 11 11 ARG HA H 8 3.950 3.950 4.227 -0.277 17768 8533 1 18 . 1 1 11 11 ARG CA C 8 58.600 58.600 58.078 0.522 17768 8534 1 18 . 1 1 11 11 ARG CB C 8 29.800 29.800 30.116 -0.316 17768 8535 1 18 . 1 1 11 11 ARG H H 8 7.390 7.390 7.756 -0.366 17768 8536 1 18 . 1 1 12 12 ALA N N 9 121.500 121.500 123.159 -1.659 17768 8537 1 18 . 1 1 12 12 ALA HA H 9 3.870 3.870 3.799 0.071 17768 8538 1 18 . 1 1 12 12 ALA CA C 9 55.000 55.000 54.300 0.700 17768 8539 1 18 . 1 1 12 12 ALA CB C 9 19.200 19.200 16.826 2.374 17768 8540 1 18 . 1 1 12 12 ALA H H 9 7.720 7.720 8.442 -0.722 17768 8541 1 18 . 1 1 13 13 LEU N N 10 119.000 119.000 120.063 -1.063 17768 8542 1 18 . 1 1 13 13 LEU HA H 10 2.910 2.910 4.122 -1.212 17768 8543 1 18 . 1 1 13 13 LEU CA C 10 57.600 57.600 57.632 -0.032 17768 8544 1 18 . 1 1 13 13 LEU CB C 10 40.000 40.000 40.722 -0.723 17768 8545 1 18 . 1 1 13 13 LEU H H 10 7.940 7.940 7.546 0.394 17768 8546 1 18 . 1 1 14 14 GLN N N 11 119.300 119.300 118.324 0.976 17768 8547 1 18 . 1 1 14 14 GLN HA H 11 3.350 3.350 3.862 -0.512 17768 8548 1 18 . 1 1 14 14 GLN CA C 11 60.700 60.700 58.913 1.787 17768 8549 1 18 . 1 1 14 14 GLN CB C 11 28.000 28.000 28.153 -0.153 17768 8550 1 18 . 1 1 14 14 GLN H H 11 7.390 7.390 8.380 -0.990 17768 8551 1 18 . 1 1 15 15 LYS N N 12 116.200 116.200 120.025 -3.825 17768 8552 1 18 . 1 1 15 15 LYS HA H 12 3.620 3.620 4.133 -0.513 17768 8553 1 18 . 1 1 15 15 LYS CA C 12 58.300 58.300 58.455 -0.155 17768 8554 1 18 . 1 1 15 15 LYS CB C 12 31.800 31.800 31.396 0.404 17768 8555 1 18 . 1 1 15 15 LYS H H 12 7.470 7.470 7.621 -0.151 17768 8556 1 18 . 1 1 16 16 ALA N N 13 121.700 121.700 122.600 -0.900 17768 8557 1 18 . 1 1 16 16 ALA HA H 13 4.170 4.170 4.363 -0.193 17768 8558 1 18 . 1 1 16 16 ALA CA C 13 55.400 55.400 55.016 0.384 17768 8559 1 18 . 1 1 16 16 ALA CB C 13 19.600 19.600 18.525 1.075 17768 8560 1 18 . 1 1 16 16 ALA H H 13 8.560 8.560 8.290 0.270 17768 8561 1 18 . 1 1 17 17 THR N N 14 108.700 108.700 116.074 -7.374 17768 8562 1 18 . 1 1 17 17 THR HA H 14 3.650 3.650 4.187 -0.537 17768 8563 1 18 . 1 1 17 17 THR CA C 14 66.500 66.500 66.961 -0.461 17768 8564 1 18 . 1 1 17 17 THR CB C 14 69.300 69.300 68.885 0.415 17768 8565 1 18 . 1 1 17 17 THR H H 14 8.210 8.210 8.323 -0.113 17768 8566 1 18 . 1 1 18 18 VAL N N 15 122.600 122.600 121.781 0.819 17768 8567 1 18 . 1 1 18 18 VAL HA H 15 3.400 3.400 3.882 -0.482 17768 8568 1 18 . 1 1 18 18 VAL CA C 15 68.400 68.400 66.416 1.984 17768 8569 1 18 . 1 1 18 18 VAL CB C 15 31.500 31.500 32.003 -0.503 17768 8570 1 18 . 1 1 18 18 VAL H H 15 7.570 7.570 8.359 -0.789 17768 8571 1 18 . 1 1 19 19 GLU N N 16 117.400 117.400 119.874 -2.474 17768 8572 1 18 . 1 1 19 19 GLU HA H 16 4.170 4.170 4.032 0.138 17768 8573 1 18 . 1 1 19 19 GLU CA C 16 59.700 59.700 59.590 0.110 17768 8574 1 18 . 1 1 19 19 GLU CB C 16 29.200 29.200 29.584 -0.384 17768 8575 1 18 . 1 1 19 19 GLU H H 16 7.560 7.560 8.192 -0.632 17768 8576 1 18 . 1 1 20 20 ASN N N 17 120.900 120.900 118.891 2.009 17768 8577 1 18 . 1 1 20 20 ASN HA H 17 4.230 4.230 4.648 -0.418 17768 8578 1 18 . 1 1 20 20 ASN CA C 17 57.200 57.200 55.779 1.421 17768 8579 1 18 . 1 1 20 20 ASN CB C 17 37.900 37.900 38.072 -0.172 17768 8580 1 18 . 1 1 20 20 ASN H H 17 8.150 8.150 8.142 0.008 17768 8581 1 18 . 1 1 21 21 LEU N N 18 119.500 119.500 119.627 -0.127 17768 8582 1 18 . 1 1 21 21 LEU HA H 18 3.920 3.920 4.210 -0.290 17768 8583 1 18 . 1 1 21 21 LEU CA C 18 60.100 60.100 57.927 2.173 17768 8584 1 18 . 1 1 21 21 LEU CB C 18 42.600 42.600 41.853 0.747 17768 8585 1 18 . 1 1 21 21 LEU H H 18 8.500 8.500 8.267 0.233 17768 8586 1 18 . 1 1 22 22 GLU N N 19 112.100 112.100 116.689 -4.589 17768 8587 1 18 . 1 1 22 22 GLU HA H 19 4.600 4.600 4.153 0.447 17768 8588 1 18 . 1 1 22 22 GLU CA C 19 58.700 58.700 58.355 0.345 17768 8589 1 18 . 1 1 22 22 GLU CB C 19 30.200 30.200 29.677 0.523 17768 8590 1 18 . 1 1 22 22 GLU H H 19 8.450 8.450 7.849 0.601 17768 8591 1 18 . 1 1 23 23 SER N N 20 110.300 110.300 114.392 -4.092 17768 8592 1 18 . 1 1 23 23 SER HA H 20 4.490 4.490 4.409 0.081 17768 8593 1 18 . 1 1 23 23 SER CA C 20 58.600 58.600 60.322 -1.722 17768 8594 1 18 . 1 1 23 23 SER H H 20 7.570 7.570 7.857 -0.287 17768 8595 1 18 . 1 1 24 24 TYR N N 21 125.300 125.300 124.513 0.787 17768 8596 1 18 . 1 1 24 24 TYR HA H 21 4.580 4.580 4.054 0.526 17768 8597 1 18 . 1 1 24 24 TYR CA C 21 57.700 57.700 56.013 1.687 17768 8598 1 18 . 1 1 24 24 TYR CB C 21 37.400 37.400 37.572 -0.171 17768 8599 1 18 . 1 1 24 24 TYR H H 21 7.560 7.560 8.131 -0.571 17768 8600 1 18 . 1 1 25 25 GLN N N 22 130.000 130.000 127.370 2.630 17768 8601 1 18 . 1 1 25 25 GLN HA H 22 3.850 3.850 3.815 0.035 17768 8602 1 18 . 1 1 25 25 GLN CA C 22 60.800 60.800 59.855 0.945 17768 8603 1 18 . 1 1 25 25 GLN CB C 22 26.300 26.300 25.710 0.590 17768 8604 1 18 . 1 1 25 25 GLN H H 22 8.710 8.710 8.073 0.637 17768 8605 1 18 . 1 1 26 26 PRO HA H 23 4.010 4.010 4.140 -0.130 17768 8606 1 18 . 1 1 27 27 LEU N N 24 112.400 112.400 117.364 -4.964 17768 8607 1 18 . 1 1 27 27 LEU HA H 24 4.210 4.210 4.123 0.087 17768 8608 1 18 . 1 1 27 27 LEU CA C 24 57.300 57.300 57.344 -0.045 17768 8609 1 18 . 1 1 27 27 LEU CB C 24 43.100 43.100 42.353 0.747 17768 8610 1 18 . 1 1 27 27 LEU H H 24 6.720 6.720 7.820 -1.100 17768 8611 1 18 . 1 1 28 28 MET N N 25 116.900 116.900 115.744 1.156 17768 8612 1 18 . 1 1 28 28 MET HA H 25 4.510 4.510 4.218 0.292 17768 8613 1 18 . 1 1 28 28 MET CA C 25 55.900 55.900 56.602 -0.702 17768 8614 1 18 . 1 1 28 28 MET CB C 25 29.100 29.100 31.388 -2.288 17768 8615 1 18 . 1 1 28 28 MET H H 25 7.620 7.620 7.461 0.159 17768 8616 1 18 . 1 1 29 29 GLU N N 26 116.100 116.100 117.868 -1.768 17768 8617 1 18 . 1 1 29 29 GLU HA H 26 4.140 4.140 4.200 -0.060 17768 8618 1 18 . 1 1 29 29 GLU CA C 26 58.400 58.400 57.905 0.495 17768 8619 1 18 . 1 1 29 29 GLU CB C 26 30.300 30.300 29.983 0.317 17768 8620 1 18 . 1 1 29 29 GLU H H 26 8.060 8.060 8.229 -0.169 17768 8621 1 18 . 1 1 30 30 MET N N 27 115.100 115.100 116.654 -1.554 17768 8622 1 18 . 1 1 30 30 MET HA H 27 4.450 4.450 4.539 -0.089 17768 8623 1 18 . 1 1 30 30 MET CA C 27 57.000 57.000 56.799 0.201 17768 8624 1 18 . 1 1 30 30 MET CB C 27 36.500 36.500 34.901 1.599 17768 8625 1 18 . 1 1 30 30 MET H H 27 7.920 7.920 7.432 0.488 17768 8626 1 18 . 1 1 31 31 VAL N N 28 107.100 107.100 117.662 -10.562 17768 8627 1 18 . 1 1 31 31 VAL HA H 28 4.710 4.710 4.452 0.258 17768 8628 1 18 . 1 1 31 31 VAL CA C 28 58.600 58.600 60.396 -1.796 17768 8629 1 18 . 1 1 31 31 VAL CB C 28 36.500 36.500 35.258 1.242 17768 8630 1 18 . 1 1 31 31 VAL H H 28 7.180 7.180 7.969 -0.789 17768 8631 1 18 . 1 1 32 32 ASN N N 29 115.300 115.300 123.968 -8.668 17768 8632 1 18 . 1 1 32 32 ASN HA H 29 4.700 4.700 4.872 -0.172 17768 8633 1 18 . 1 1 32 32 ASN CA C 29 55.800 55.800 54.110 1.690 17768 8634 1 18 . 1 1 32 32 ASN CB C 29 40.400 40.400 39.541 0.859 17768 8635 1 18 . 1 1 32 32 ASN H H 29 8.670 8.670 9.177 -0.507 17768 8636 1 18 . 1 1 33 33 GLN N N 30 108.900 108.900 119.906 -11.006 17768 8637 1 18 . 1 1 33 33 GLN HA H 30 4.620 4.620 4.563 0.057 17768 8638 1 18 . 1 1 33 33 GLN CA C 30 55.600 55.600 54.901 0.699 17768 8639 1 18 . 1 1 33 33 GLN CB C 30 30.400 30.400 27.557 2.843 17768 8640 1 18 . 1 1 33 33 GLN H H 30 7.190 7.190 8.594 -1.403 17768 8641 1 18 . 1 1 34 34 VAL N N 31 122.000 122.000 117.765 4.235 17768 8642 1 18 . 1 1 34 34 VAL HA H 31 4.910 4.910 5.175 -0.265 17768 8643 1 18 . 1 1 34 34 VAL CA C 31 62.600 62.600 61.034 1.566 17768 8644 1 18 . 1 1 34 34 VAL CB C 31 33.800 33.800 30.831 2.969 17768 8645 1 18 . 1 1 34 34 VAL H H 31 8.860 8.860 7.530 1.330 17768 8646 1 18 . 1 1 35 35 THR N N 32 119.200 119.200 120.778 -1.578 17768 8647 1 18 . 1 1 35 35 THR HA H 32 4.900 4.900 4.787 0.113 17768 8648 1 18 . 1 1 35 35 THR CA C 32 59.100 59.100 59.576 -0.476 17768 8649 1 18 . 1 1 35 35 THR CB C 32 70.100 70.100 71.449 -1.349 17768 8650 1 18 . 1 1 35 35 THR H H 32 8.910 8.910 8.598 0.312 17768 8651 1 18 . 1 1 36 36 GLU H H 33 8.200 8.200 9.011 -0.811 17768 8652 1 18 . 1 1 38 38 PRO HA H 35 4.120 4.120 4.534 -0.414 17768 8653 1 18 . 1 1 39 39 GLY N N 36 111.100 111.100 111.855 -0.755 17768 8654 1 18 . 1 1 39 39 GLY CA C 36 44.700 44.700 45.434 -0.734 17768 8655 1 18 . 1 1 39 39 GLY H H 36 8.570 8.570 8.757 -0.187 17768 8656 1 18 . 1 1 40 40 LYS HA H 37 3.820 3.820 4.646 -0.826 17768 8657 1 18 . 1 1 40 40 LYS CA C 37 58.800 58.800 57.830 0.970 17768 8658 1 18 . 1 1 40 40 LYS CB C 37 32.600 32.600 32.486 0.114 17768 8659 1 18 . 1 1 40 40 LYS H H 37 7.070 7.070 8.529 -1.459 17768 8660 1 18 . 1 1 41 41 ASP N N 38 116.100 116.100 117.625 -1.525 17768 8661 1 18 . 1 1 41 41 ASP HA H 38 4.570 4.570 4.588 -0.018 17768 8662 1 18 . 1 1 41 41 ASP CA C 38 53.500 53.500 53.414 0.086 17768 8663 1 18 . 1 1 41 41 ASP CB C 38 40.800 40.800 39.297 1.503 17768 8664 1 18 . 1 1 41 41 ASP H H 38 8.250 8.250 8.399 -0.149 17768 8665 1 18 . 1 1 42 42 ASP N N 39 123.300 123.300 119.709 3.591 17768 8666 1 18 . 1 1 42 42 ASP HA H 39 4.450 4.450 4.558 -0.108 17768 8667 1 18 . 1 1 42 42 ASP CA C 39 53.500 53.500 51.904 1.596 17768 8668 1 18 . 1 1 42 42 ASP CB C 39 39.300 39.300 40.316 -1.016 17768 8669 1 18 . 1 1 42 42 ASP H H 39 7.070 7.070 7.518 -0.448 17768 8670 1 18 . 1 1 43 43 PRO HA H 40 4.300 4.300 4.248 0.052 17768 8671 1 18 . 1 1 43 43 PRO CA C 40 62.500 62.500 62.734 -0.234 17768 8672 1 18 . 1 1 43 43 PRO CB C 40 32.100 32.100 32.240 -0.140 17768 8673 1 18 . 1 1 44 44 TYR N N 41 122.700 122.700 121.078 1.622 17768 8674 1 18 . 1 1 44 44 TYR HA H 41 4.600 4.600 4.730 -0.130 17768 8675 1 18 . 1 1 44 44 TYR CA C 41 55.100 55.100 57.249 -2.149 17768 8676 1 18 . 1 1 44 44 TYR CB C 41 37.500 37.500 38.146 -0.646 17768 8677 1 18 . 1 1 44 44 TYR H H 41 8.200 8.200 8.125 0.075 17768 8678 1 18 . 1 1 45 45 PRO HA H 42 5.600 5.600 5.197 0.403 17768 8679 1 18 . 1 1 45 45 PRO CA C 42 62.500 62.500 62.325 0.175 17768 8680 1 18 . 1 1 45 45 PRO CB C 42 36.100 36.100 33.230 2.870 17768 8681 1 18 . 1 1 46 46 TYR N N 43 113.000 113.000 115.840 -2.840 17768 8682 1 18 . 1 1 46 46 TYR HA H 43 5.160 5.160 4.827 0.333 17768 8683 1 18 . 1 1 46 46 TYR CA C 43 57.700 57.700 57.956 -0.256 17768 8684 1 18 . 1 1 46 46 TYR CB C 43 40.900 40.900 39.642 1.258 17768 8685 1 18 . 1 1 46 46 TYR H H 43 8.640 8.640 8.599 0.041 17768 8686 1 18 . 1 1 47 47 VAL N N 44 118.300 118.300 120.417 -2.117 17768 8687 1 18 . 1 1 47 47 VAL HA H 44 5.500 5.500 5.041 0.459 17768 8688 1 18 . 1 1 47 47 VAL CA C 44 60.800 60.800 61.049 -0.249 17768 8689 1 18 . 1 1 47 47 VAL CB C 44 35.300 35.300 35.060 0.240 17768 8690 1 18 . 1 1 47 47 VAL H H 44 8.210 8.210 8.328 -0.118 17768 8691 1 18 . 1 1 48 48 VAL N N 45 127.100 127.100 120.525 6.575 17768 8692 1 18 . 1 1 48 48 VAL HA H 45 5.510 5.510 5.160 0.350 17768 8693 1 18 . 1 1 48 48 VAL CA C 45 59.700 59.700 58.922 0.778 17768 8694 1 18 . 1 1 48 48 VAL CB C 45 35.300 35.300 35.241 0.059 17768 8695 1 18 . 1 1 48 48 VAL H H 45 9.960 9.960 8.650 1.310 17768 8696 1 18 . 1 1 49 49 ILE N N 46 126.500 126.500 123.132 3.368 17768 8697 1 18 . 1 1 49 49 ILE HA H 46 3.990 3.990 4.581 -0.591 17768 8698 1 18 . 1 1 49 49 ILE CA C 46 60.900 60.900 60.624 0.276 17768 8699 1 18 . 1 1 49 49 ILE CB C 46 38.200 38.200 37.141 1.059 17768 8700 1 18 . 1 1 49 49 ILE H H 46 8.160 8.160 8.154 0.006 17768 8701 1 18 . 1 1 50 50 GLY N N 47 116.200 116.200 113.636 2.564 17768 8702 1 18 . 1 1 50 50 GLY CA C 47 44.900 44.900 45.375 -0.475 17768 8703 1 18 . 1 1 50 50 GLY H H 47 8.100 8.100 8.634 -0.534 17768 8704 1 18 . 1 1 51 51 ASP N N 48 118.000 118.000 119.108 -1.108 17768 8705 1 18 . 1 1 51 51 ASP HA H 48 4.490 4.490 5.277 -0.787 17768 8706 1 18 . 1 1 51 51 ASP CA C 48 54.900 54.900 53.157 1.743 17768 8707 1 18 . 1 1 51 51 ASP CB C 48 42.500 42.500 43.903 -1.403 17768 8708 1 18 . 1 1 51 51 ASP H H 48 8.150 8.150 8.330 -0.180 17768 8709 1 18 . 1 1 52 52 GLN N N 49 118.000 118.000 123.871 -5.871 17768 8710 1 18 . 1 1 52 52 GLN HA H 49 4.910 4.910 4.607 0.303 17768 8711 1 18 . 1 1 52 52 GLN CA C 49 55.000 55.000 55.889 -0.889 17768 8712 1 18 . 1 1 52 52 GLN CB C 49 31.100 31.100 29.511 1.589 17768 8713 1 18 . 1 1 52 52 GLN H H 49 8.400 8.400 8.586 -0.186 17768 8714 1 18 . 1 1 53 53 SER N N 50 115.900 115.900 119.410 -3.510 17768 8715 1 18 . 1 1 53 53 SER CA C 50 58.200 58.200 58.773 -0.573 17768 8716 1 18 . 1 1 53 53 SER CB C 50 64.700 64.700 64.466 0.234 17768 8717 1 18 . 1 1 53 53 SER H H 50 8.770 8.770 8.434 0.336 17768 8718 1 18 . 1 1 56 56 PRO HA H 53 4.300 4.300 4.561 -0.261 17768 8719 1 18 . 1 1 57 57 PHE N N 54 126.200 126.200 119.994 6.206 17768 8720 1 18 . 1 1 57 57 PHE HA H 54 4.860 4.860 4.736 0.124 17768 8721 1 18 . 1 1 57 57 PHE CA C 54 53.100 53.100 56.139 -3.039 17768 8722 1 18 . 1 1 57 57 PHE CB C 54 40.400 40.400 42.292 -1.892 17768 8723 1 18 . 1 1 57 57 PHE H H 54 8.620 8.620 8.384 0.236 17768 8724 1 18 . 1 1 59 59 THR HA H 56 4.910 4.910 4.381 0.529 17768 8725 1 18 . 1 1 60 60 LYS N N 57 123.900 123.900 121.558 2.342 17768 8726 1 18 . 1 1 60 60 LYS HA H 57 4.670 4.670 4.170 0.500 17768 8727 1 18 . 1 1 60 60 LYS CA C 57 56.900 56.900 56.722 0.178 17768 8728 1 18 . 1 1 60 60 LYS CB C 57 31.400 31.400 31.692 -0.292 17768 8729 1 18 . 1 1 60 60 LYS H H 57 8.760 8.760 8.420 0.340 17768 8730 1 18 . 1 1 61 61 SER N N 58 113.900 113.900 114.060 -0.160 17768 8731 1 18 . 1 1 61 61 SER HA H 58 4.690 4.690 4.663 0.027 17768 8732 1 18 . 1 1 61 61 SER CA C 58 55.000 55.000 57.350 -2.350 17768 8733 1 18 . 1 1 61 61 SER CB C 58 63.000 63.000 64.124 -1.124 17768 8734 1 18 . 1 1 61 61 SER H H 58 8.400 8.400 7.887 0.513 17768 8735 1 18 . 1 1 66 66 ASN N N 63 117.100 117.100 119.340 -2.240 17768 8736 1 18 . 1 1 66 66 ASN HA H 63 5.660 5.660 4.933 0.727 17768 8737 1 18 . 1 1 66 66 ASN CA C 63 53.100 53.100 53.057 0.043 17768 8738 1 18 . 1 1 66 66 ASN CB C 63 41.400 41.400 42.185 -0.785 17768 8739 1 18 . 1 1 66 66 ASN H H 63 8.260 8.260 8.045 0.215 17768 8740 1 18 . 1 1 67 67 ILE N N 64 120.300 120.300 121.908 -1.608 17768 8741 1 18 . 1 1 67 67 ILE HA H 64 4.620 4.620 4.505 0.115 17768 8742 1 18 . 1 1 67 67 ILE CA C 64 61.300 61.300 59.593 1.707 17768 8743 1 18 . 1 1 67 67 ILE CB C 64 43.200 43.200 38.964 4.236 17768 8744 1 18 . 1 1 67 67 ILE H H 64 8.910 8.910 8.639 0.271 17768 8745 1 18 . 1 1 68 68 THR N N 65 124.100 124.100 119.597 4.503 17768 8746 1 18 . 1 1 68 68 THR HA H 65 5.490 5.490 4.755 0.735 17768 8747 1 18 . 1 1 68 68 THR CA C 65 61.900 61.900 60.637 1.263 17768 8748 1 18 . 1 1 68 68 THR CB C 65 70.200 70.200 70.408 -0.208 17768 8749 1 18 . 1 1 68 68 THR H H 65 8.940 8.940 8.432 0.508 17768 8750 1 18 . 1 1 69 69 MET N N 66 126.700 126.700 126.599 0.101 17768 8751 1 18 . 1 1 69 69 MET HA H 66 5.050 5.050 5.146 -0.096 17768 8752 1 18 . 1 1 69 69 MET CA C 66 55.100 55.100 54.268 0.832 17768 8753 1 18 . 1 1 69 69 MET CB C 66 38.100 38.100 37.305 0.795 17768 8754 1 18 . 1 1 69 69 MET H H 66 9.200 9.200 9.060 0.140 17768 8755 1 18 . 1 1 70 70 ASP N N 67 123.500 123.500 119.971 3.529 17768 8756 1 18 . 1 1 70 70 ASP HA H 67 5.410 5.410 5.310 0.100 17768 8757 1 18 . 1 1 70 70 ASP CA C 67 53.000 53.000 52.423 0.577 17768 8758 1 18 . 1 1 70 70 ASP CB C 67 43.500 43.500 44.750 -1.250 17768 8759 1 18 . 1 1 70 70 ASP H H 67 7.720 7.720 8.255 -0.535 17768 8760 1 18 . 1 1 71 71 PHE N N 68 116.900 116.900 115.011 1.889 17768 8761 1 18 . 1 1 71 71 PHE HA H 68 4.830 4.830 5.404 -0.574 17768 8762 1 18 . 1 1 71 71 PHE CA C 68 57.000 57.000 54.998 2.002 17768 8763 1 18 . 1 1 71 71 PHE CB C 68 43.000 43.000 41.559 1.442 17768 8764 1 18 . 1 1 71 71 PHE H H 68 9.130 9.130 8.827 0.303 17768 8765 1 18 . 1 1 72 72 HIS N N 69 120.400 120.400 120.229 0.171 17768 8766 1 18 . 1 1 72 72 HIS HA H 69 5.430 5.430 4.605 0.825 17768 8767 1 18 . 1 1 72 72 HIS CA C 69 55.200 55.200 54.553 0.647 17768 8768 1 18 . 1 1 72 72 HIS CB C 69 35.100 35.100 31.422 3.678 17768 8769 1 18 . 1 1 72 72 HIS H H 69 9.350 9.350 9.431 -0.081 17768 8770 1 18 . 1 1 73 73 VAL N N 70 124.900 124.900 124.023 0.877 17768 8771 1 18 . 1 1 73 73 VAL HA H 70 4.440 4.440 4.253 0.187 17768 8772 1 18 . 1 1 73 73 VAL CA C 70 62.000 62.000 61.738 0.262 17768 8773 1 18 . 1 1 73 73 VAL CB C 70 34.300 34.300 32.859 1.441 17768 8774 1 18 . 1 1 73 73 VAL H H 70 9.610 9.610 8.244 1.366 17768 8775 1 18 . 1 1 74 74 TRP N N 71 129.500 129.500 126.654 2.846 17768 8776 1 18 . 1 1 74 74 TRP HA H 71 4.940 4.940 5.036 -0.096 17768 8777 1 18 . 1 1 74 74 TRP CA C 71 55.800 55.800 55.163 0.637 17768 8778 1 18 . 1 1 74 74 TRP CB C 71 31.000 31.000 33.397 -2.397 17768 8779 1 18 . 1 1 74 74 TRP H H 71 8.790 8.790 9.126 -0.336 17768 8780 1 18 . 1 1 75 75 GLY CA C 72 44.400 44.400 44.574 -0.174 17768 8781 1 18 . 1 1 76 76 GLY N N 73 105.500 105.500 107.123 -1.623 17768 8782 1 18 . 1 1 76 76 GLY CA C 73 44.800 44.800 45.530 -0.730 17768 8783 1 18 . 1 1 76 76 GLY H H 73 8.710 8.710 8.535 0.175 17768 8784 1 18 . 1 1 77 77 THR N N 74 114.200 114.200 115.249 -1.049 17768 8785 1 18 . 1 1 77 77 THR HA H 74 4.460 4.460 4.458 0.002 17768 8786 1 18 . 1 1 77 77 THR CA C 74 62.700 62.700 62.323 0.377 17768 8787 1 18 . 1 1 77 77 THR CB C 74 70.000 70.000 69.670 0.330 17768 8788 1 18 . 1 1 77 77 THR H H 74 9.010 9.010 8.144 0.866 17768 8789 1 18 . 1 1 78 78 THR N N 75 110.800 110.800 114.887 -4.087 17768 8790 1 18 . 1 1 78 78 THR CA C 75 59.100 59.100 61.506 -2.406 17768 8791 1 18 . 1 1 78 78 THR H H 75 7.960 7.960 7.802 0.158 17768 8792 1 18 . 1 1 79 79 ARG CA C 76 60.300 60.300 59.791 0.509 17768 8793 1 18 . 1 1 79 79 ARG CB C 76 29.600 29.600 30.332 -0.732 17768 8794 1 18 . 1 1 80 80 ALA N N 77 120.500 120.500 120.596 -0.096 17768 8795 1 18 . 1 1 80 80 ALA HA H 77 4.020 4.020 4.241 -0.221 17768 8796 1 18 . 1 1 80 80 ALA CA C 77 55.400 55.400 54.395 1.005 17768 8797 1 18 . 1 1 80 80 ALA CB C 77 18.700 18.700 18.075 0.625 17768 8798 1 18 . 1 1 80 80 ALA H H 77 8.290 8.290 8.239 0.051 17768 8799 1 18 . 1 1 81 81 GLU N N 78 118.800 118.800 119.945 -1.145 17768 8800 1 18 . 1 1 81 81 GLU HA H 78 4.040 4.040 4.043 -0.003 17768 8801 1 18 . 1 1 81 81 GLU CA C 78 59.700 59.700 58.943 0.757 17768 8802 1 18 . 1 1 81 81 GLU CB C 78 30.500 30.500 29.011 1.489 17768 8803 1 18 . 1 1 81 81 GLU H H 78 7.930 7.930 8.716 -0.786 17768 8804 1 18 . 1 1 82 82 ALA N N 79 119.700 119.700 121.293 -1.593 17768 8805 1 18 . 1 1 82 82 ALA HA H 79 3.880 3.880 4.085 -0.205 17768 8806 1 18 . 1 1 82 82 ALA CA C 79 55.500 55.500 55.312 0.188 17768 8807 1 18 . 1 1 82 82 ALA CB C 79 18.400 18.400 18.422 -0.022 17768 8808 1 18 . 1 1 82 82 ALA H H 79 7.470 7.470 7.752 -0.282 17768 8809 1 18 . 1 1 83 83 GLN N N 80 120.700 120.700 118.165 2.535 17768 8810 1 18 . 1 1 83 83 GLN HA H 80 3.830 3.830 4.118 -0.288 17768 8811 1 18 . 1 1 83 83 GLN CA C 80 59.200 59.200 57.939 1.261 17768 8812 1 18 . 1 1 83 83 GLN CB C 80 28.700 28.700 28.570 0.130 17768 8813 1 18 . 1 1 83 83 GLN H H 80 8.690 8.690 7.843 0.847 17768 8814 1 18 . 1 1 84 84 ASP N N 81 123.100 123.100 121.476 1.624 17768 8815 1 18 . 1 1 84 84 ASP HA H 81 4.370 4.370 4.396 -0.026 17768 8816 1 18 . 1 1 84 84 ASP CA C 81 58.500 58.500 57.676 0.824 17768 8817 1 18 . 1 1 84 84 ASP CB C 81 40.300 40.300 40.760 -0.460 17768 8818 1 18 . 1 1 84 84 ASP H H 81 8.480 8.480 8.104 0.376 17768 8819 1 18 . 1 1 85 85 ILE N N 82 119.300 119.300 116.183 3.117 17768 8820 1 18 . 1 1 85 85 ILE HA H 82 3.540 3.540 3.834 -0.294 17768 8821 1 18 . 1 1 85 85 ILE CA C 82 66.700 66.700 64.866 1.834 17768 8822 1 18 . 1 1 85 85 ILE CB C 82 38.500 38.500 37.530 0.970 17768 8823 1 18 . 1 1 85 85 ILE H H 82 8.340 8.340 8.272 0.068 17768 8824 1 18 . 1 1 86 86 SER N N 83 114.800 114.800 116.716 -1.916 17768 8825 1 18 . 1 1 86 86 SER HA H 83 4.560 4.560 4.035 0.525 17768 8826 1 18 . 1 1 86 86 SER CA C 83 63.500 63.500 62.107 1.393 17768 8827 1 18 . 1 1 86 86 SER H H 83 7.880 7.880 7.817 0.063 17768 8828 1 18 . 1 1 87 87 SER N N 84 117.400 117.400 117.464 -0.064 17768 8829 1 18 . 1 1 87 87 SER HA H 84 4.400 4.400 4.196 0.204 17768 8830 1 18 . 1 1 87 87 SER CA C 84 58.100 58.100 61.657 -3.557 17768 8831 1 18 . 1 1 87 87 SER H H 84 8.320 8.320 8.487 -0.167 17768 8832 1 18 . 1 1 88 88 ARG N N 85 121.100 121.100 121.338 -0.238 17768 8833 1 18 . 1 1 88 88 ARG HA H 85 4.090 4.090 4.258 -0.168 17768 8834 1 18 . 1 1 88 88 ARG CA C 85 58.700 58.700 58.183 0.517 17768 8835 1 18 . 1 1 88 88 ARG H H 85 7.780 7.780 8.471 -0.691 17768 8836 1 18 . 1 1 89 89 VAL N N 86 121.200 121.200 121.502 -0.302 17768 8837 1 18 . 1 1 89 89 VAL HA H 86 3.360 3.360 3.749 -0.389 17768 8838 1 18 . 1 1 89 89 VAL CA C 86 67.500 67.500 66.093 1.407 17768 8839 1 18 . 1 1 89 89 VAL CB C 86 31.000 31.000 31.468 -0.468 17768 8840 1 18 . 1 1 89 89 VAL H H 86 8.190 8.190 8.106 0.084 17768 8841 1 18 . 1 1 90 90 LEU N N 87 117.500 117.500 121.012 -3.512 17768 8842 1 18 . 1 1 90 90 LEU HA H 87 3.690 3.690 3.882 -0.192 17768 8843 1 18 . 1 1 90 90 LEU CA C 87 58.300 58.300 58.474 -0.174 17768 8844 1 18 . 1 1 90 90 LEU CB C 87 41.300 41.300 40.932 0.368 17768 8845 1 18 . 1 1 90 90 LEU H H 87 7.330 7.330 7.884 -0.554 17768 8846 1 18 . 1 1 91 91 GLU N N 88 118.500 118.500 119.569 -1.069 17768 8847 1 18 . 1 1 91 91 GLU HA H 88 3.620 3.620 3.871 -0.251 17768 8848 1 18 . 1 1 91 91 GLU CA C 88 59.100 59.100 59.201 -0.101 17768 8849 1 18 . 1 1 91 91 GLU CB C 88 30.600 30.600 29.524 1.076 17768 8850 1 18 . 1 1 91 91 GLU H H 88 7.810 7.810 8.288 -0.478 17768 8851 1 18 . 1 1 92 92 ALA N N 89 121.800 121.800 121.638 0.162 17768 8852 1 18 . 1 1 92 92 ALA HA H 89 3.060 3.060 3.775 -0.715 17768 8853 1 18 . 1 1 92 92 ALA CA C 89 54.400 54.400 54.831 -0.431 17768 8854 1 18 . 1 1 92 92 ALA CB C 89 20.200 20.200 18.595 1.605 17768 8855 1 18 . 1 1 92 92 ALA H H 89 7.820 7.820 7.646 0.174 17768 8856 1 18 . 1 1 93 93 LEU N N 90 113.600 113.600 117.872 -4.272 17768 8857 1 18 . 1 1 93 93 LEU HA H 90 4.020 4.020 4.117 -0.097 17768 8858 1 18 . 1 1 93 93 LEU CA C 90 57.200 57.200 57.915 -0.715 17768 8859 1 18 . 1 1 93 93 LEU CB C 90 43.700 43.700 41.953 1.747 17768 8860 1 18 . 1 1 93 93 LEU H H 90 7.570 7.570 8.418 -0.848 17768 8861 1 18 . 1 1 94 94 THR N N 91 102.400 102.400 108.633 -6.233 17768 8862 1 18 . 1 1 94 94 THR HA H 91 4.510 4.510 4.684 -0.173 17768 8863 1 18 . 1 1 94 94 THR CA C 91 61.500 61.500 61.986 -0.486 17768 8864 1 18 . 1 1 94 94 THR CB C 91 71.300 71.300 68.832 2.468 17768 8865 1 18 . 1 1 94 94 THR H H 91 7.280 7.280 7.522 -0.242 17768 8866 1 18 . 1 1 95 95 TYR N N 92 123.600 123.600 122.349 1.251 17768 8867 1 18 . 1 1 95 95 TYR HA H 92 4.330 4.330 4.393 -0.063 17768 8868 1 18 . 1 1 95 95 TYR CA C 92 59.700 59.700 59.259 0.441 17768 8869 1 18 . 1 1 95 95 TYR CB C 92 37.600 37.600 38.959 -1.359 17768 8870 1 18 . 1 1 95 95 TYR H H 92 7.900 7.900 7.375 0.525 17768 8871 1 18 . 1 1 96 96 LYS N N 93 117.500 117.500 120.530 -3.030 17768 8872 1 18 . 1 1 96 96 LYS HA H 93 4.550 4.550 4.540 0.010 17768 8873 1 18 . 1 1 96 96 LYS CA C 93 53.700 53.700 52.468 1.232 17768 8874 1 18 . 1 1 96 96 LYS CB C 93 33.500 33.500 34.048 -0.548 17768 8875 1 18 . 1 1 96 96 LYS H H 93 7.000 7.000 7.572 -0.572 17768 8876 1 18 . 1 1 97 97 PRO HA H 94 4.370 4.370 4.530 -0.160 17768 8877 1 18 . 1 1 97 97 PRO CA C 94 63.600 63.600 62.270 1.329 17768 8878 1 18 . 1 1 97 97 PRO CB C 94 32.700 32.700 32.724 -0.024 17768 8879 1 18 . 1 1 98 98 LEU N N 95 125.400 125.400 122.226 3.174 17768 8880 1 18 . 1 1 98 98 LEU HA H 95 4.620 4.620 4.627 -0.007 17768 8881 1 18 . 1 1 98 98 LEU CA C 95 53.800 53.800 54.465 -0.666 17768 8882 1 18 . 1 1 98 98 LEU CB C 95 43.600 43.600 40.159 3.441 17768 8883 1 18 . 1 1 98 98 LEU H H 95 8.380 8.380 8.665 -0.285 17768 8884 1 18 . 1 1 99 99 MET N N 96 123.100 123.100 122.471 0.629 17768 8885 1 18 . 1 1 99 99 MET HA H 96 5.480 5.480 4.776 0.704 17768 8886 1 18 . 1 1 99 99 MET CA C 96 55.200 55.200 54.705 0.495 17768 8887 1 18 . 1 1 99 99 MET CB C 96 37.200 37.200 37.240 -0.040 17768 8888 1 18 . 1 1 99 99 MET H H 96 8.480 8.480 8.159 0.321 17768 8889 1 18 . 1 1 100 100 PHE N N 97 122.900 122.900 125.144 -2.244 17768 8890 1 18 . 1 1 100 100 PHE HA H 97 4.390 4.390 4.980 -0.590 17768 8891 1 18 . 1 1 100 100 PHE CA C 97 60.300 60.300 57.331 2.969 17768 8892 1 18 . 1 1 100 100 PHE CB C 97 43.100 43.100 41.240 1.860 17768 8893 1 18 . 1 1 100 100 PHE H H 97 8.640 8.640 9.046 -0.406 17768 8894 1 18 . 1 1 101 101 GLU N N 98 125.300 125.300 124.969 0.331 17768 8895 1 18 . 1 1 101 101 GLU HA H 98 3.430 3.430 3.668 -0.238 17768 8896 1 18 . 1 1 101 101 GLU CA C 98 58.200 58.200 58.478 -0.278 17768 8897 1 18 . 1 1 101 101 GLU CB C 98 28.400 28.400 28.223 0.177 17768 8898 1 18 . 1 1 101 101 GLU H H 98 8.640 8.640 8.731 -0.091 17768 8899 1 18 . 1 1 102 102 GLY N N 99 107.100 107.100 107.093 0.007 17768 8900 1 18 . 1 1 102 102 GLY CA C 99 45.700 45.700 44.856 0.844 17768 8901 1 18 . 1 1 102 102 GLY H H 99 8.250 8.250 7.978 0.272 17768 8902 1 18 . 1 1 103 103 PHE N N 100 120.200 120.200 122.255 -2.055 17768 8903 1 18 . 1 1 103 103 PHE HA H 100 4.730 4.730 4.740 -0.010 17768 8904 1 18 . 1 1 103 103 PHE CA C 100 57.900 57.900 56.144 1.756 17768 8905 1 18 . 1 1 103 103 PHE CB C 100 43.000 43.000 41.483 1.517 17768 8906 1 18 . 1 1 103 103 PHE H H 100 8.310 8.310 8.160 0.150 17768 8907 1 18 . 1 1 104 104 THR N N 101 116.100 116.100 122.792 -6.692 17768 8908 1 18 . 1 1 104 104 THR HA H 101 4.970 4.970 4.117 0.853 17768 8909 1 18 . 1 1 104 104 THR CA C 101 61.900 61.900 60.870 1.030 17768 8910 1 18 . 1 1 104 104 THR CB C 101 71.400 71.400 70.937 0.463 17768 8911 1 18 . 1 1 104 104 THR H H 101 8.250 8.250 8.148 0.102 17768 8912 1 18 . 1 1 105 105 PHE N N 102 123.200 123.200 122.701 0.499 17768 8913 1 18 . 1 1 105 105 PHE HA H 102 5.610 5.610 4.928 0.682 17768 8914 1 18 . 1 1 105 105 PHE CA C 102 55.600 55.600 55.474 0.126 17768 8915 1 18 . 1 1 105 105 PHE CB C 102 42.600 42.600 41.142 1.458 17768 8916 1 18 . 1 1 105 105 PHE H H 102 8.840 8.840 7.595 1.246 17768 8917 1 18 . 1 1 106 106 VAL N N 103 120.000 120.000 122.555 -2.555 17768 8918 1 18 . 1 1 106 106 VAL HA H 103 4.500 4.500 4.420 0.080 17768 8919 1 18 . 1 1 106 106 VAL CA C 103 61.200 61.200 61.159 0.041 17768 8920 1 18 . 1 1 106 106 VAL CB C 103 35.200 35.200 34.188 1.012 17768 8921 1 18 . 1 1 106 106 VAL H H 103 8.460 8.460 8.840 -0.380 17768 8922 1 18 . 1 1 107 107 ALA N N 104 130.400 130.400 130.613 -0.213 17768 8923 1 18 . 1 1 107 107 ALA HA H 104 3.840 3.840 4.577 -0.737 17768 8924 1 18 . 1 1 107 107 ALA CA C 104 52.400 52.400 51.253 1.147 17768 8925 1 18 . 1 1 107 107 ALA CB C 104 17.800 17.800 19.821 -2.021 17768 8926 1 18 . 1 1 107 107 ALA H H 104 9.210 9.210 8.520 0.690 17768 8927 1 18 . 1 1 108 108 LYS N N 105 127.100 127.100 124.266 2.834 17768 8928 1 18 . 1 1 108 108 LYS HA H 105 4.230 4.230 4.252 -0.022 17768 8929 1 18 . 1 1 108 108 LYS CA C 105 56.200 56.200 56.527 -0.327 17768 8930 1 18 . 1 1 108 108 LYS H H 105 8.670 8.670 8.445 0.225 17768 8931 1 18 . 1 1 115 115 VAL HA H 112 4.500 4.500 4.199 0.301 17768 8932 1 18 . 1 1 115 115 VAL CA C 112 62.200 62.200 62.055 0.145 17768 8933 1 18 . 1 1 115 115 VAL CB C 112 33.500 33.500 33.176 0.324 17768 8934 1 18 . 1 1 116 116 ILE N N 113 125.200 125.200 127.084 -1.884 17768 8935 1 18 . 1 1 116 116 ILE HA H 113 4.520 4.520 4.453 0.067 17768 8936 1 18 . 1 1 116 116 ILE CA C 113 59.900 59.900 59.517 0.383 17768 8937 1 18 . 1 1 116 116 ILE CB C 113 41.700 41.700 39.752 1.948 17768 8938 1 18 . 1 1 116 116 ILE H H 113 8.760 8.760 8.245 0.515 17768 8939 1 18 . 1 1 117 117 THR N N 114 119.000 119.000 119.104 -0.104 17768 8940 1 18 . 1 1 117 117 THR HA H 114 4.560 4.560 4.519 0.041 17768 8941 1 18 . 1 1 117 117 THR CA C 114 62.300 62.300 61.803 0.497 17768 8942 1 18 . 1 1 117 117 THR CB C 114 69.400 69.400 70.325 -0.925 17768 8943 1 18 . 1 1 117 117 THR H H 114 8.380 8.380 8.359 0.021 17768 8944 1 18 . 1 1 118 118 ASP N N 115 126.200 126.200 125.673 0.527 17768 8945 1 18 . 1 1 118 118 ASP HA H 115 4.650 4.650 4.923 -0.273 17768 8946 1 18 . 1 1 118 118 ASP CA C 115 54.500 54.500 53.880 0.620 17768 8947 1 18 . 1 1 118 118 ASP CB C 115 43.300 43.300 42.749 0.551 17768 8948 1 18 . 1 1 118 118 ASP H H 115 8.920 8.920 8.709 0.211 17768 8949 1 18 . 1 1 119 119 THR HA H 116 3.990 3.990 4.133 -0.143 17768 8950 1 18 . 1 1 119 119 THR CA C 116 64.800 64.800 64.335 0.465 17768 8951 1 18 . 1 1 119 119 THR CB C 116 69.200 69.200 68.955 0.245 17768 8952 1 18 . 1 1 120 120 ASP N N 117 120.500 120.500 120.784 -0.284 17768 8953 1 18 . 1 1 120 120 ASP CA C 117 54.800 54.800 54.149 0.651 17768 8954 1 18 . 1 1 120 120 ASP CB C 117 39.700 39.700 40.830 -1.130 17768 8955 1 18 . 1 1 120 120 ASP H H 117 8.360 8.360 8.155 0.205 17768 8956 1 18 . 1 1 121 121 GLY N N 118 108.600 108.600 109.110 -0.510 17768 8957 1 18 . 1 1 121 121 GLY CA C 118 45.800 45.800 45.220 0.580 17768 8958 1 18 . 1 1 121 121 GLY H H 118 8.310 8.310 7.701 0.609 17768 8959 1 18 . 1 1 122 122 VAL N N 119 118.600 118.600 118.411 0.189 17768 8960 1 18 . 1 1 122 122 VAL HA H 119 4.200 4.200 4.161 0.039 17768 8961 1 18 . 1 1 122 122 VAL CA C 119 63.200 63.200 60.981 2.219 17768 8962 1 18 . 1 1 122 122 VAL CB C 119 36.000 36.000 33.032 2.967 17768 8963 1 18 . 1 1 122 122 VAL H H 119 8.500 8.500 7.494 1.006 17768 8964 1 18 . 1 1 123 123 THR N N 120 123.300 123.300 118.919 4.381 17768 8965 1 18 . 1 1 123 123 THR HA H 120 4.030 4.030 4.166 -0.136 17768 8966 1 18 . 1 1 123 123 THR CA C 120 64.800 64.800 62.218 2.582 17768 8967 1 18 . 1 1 123 123 THR CB C 120 68.400 68.400 69.231 -0.831 17768 8968 1 18 . 1 1 123 123 THR H H 120 9.700 9.700 8.211 1.489 17768 8969 1 18 . 1 1 124 124 LYS N N 121 125.500 125.500 126.898 -1.398 17768 8970 1 18 . 1 1 124 124 LYS HA H 121 4.550 4.550 4.219 0.331 17768 8971 1 18 . 1 1 124 124 LYS CA C 121 54.300 54.300 54.641 -0.341 17768 8972 1 18 . 1 1 124 124 LYS H H 121 8.650 8.650 8.453 0.197 17768 8973 1 18 . 1 1 125 125 HIS N N 122 121.400 121.400 120.133 1.267 17768 8974 1 18 . 1 1 125 125 HIS HA H 122 5.080 5.080 5.152 -0.072 17768 8975 1 18 . 1 1 125 125 HIS CA C 122 51.600 51.600 53.737 -2.137 17768 8976 1 18 . 1 1 125 125 HIS CB C 122 31.600 31.600 30.655 0.945 17768 8977 1 18 . 1 1 125 125 HIS H H 122 8.580 8.580 8.080 0.500 17768 8978 1 18 . 1 1 126 126 GLY N N 123 114.000 114.000 112.500 1.500 17768 8979 1 18 . 1 1 126 126 GLY CA C 123 44.200 44.200 44.422 -0.222 17768 8980 1 18 . 1 1 126 126 GLY H H 123 10.010 10.010 8.423 1.587 17768 8981 1 18 . 1 1 127 127 ILE N N 124 124.000 124.000 126.400 -2.400 17768 8982 1 18 . 1 1 127 127 ILE HA H 124 4.480 4.480 4.263 0.217 17768 8983 1 18 . 1 1 127 127 ILE CA C 124 60.700 60.700 59.318 1.382 17768 8984 1 18 . 1 1 127 127 ILE CB C 124 41.100 41.100 38.467 2.633 17768 8985 1 18 . 1 1 127 127 ILE H H 124 8.740 8.740 8.495 0.245 17768 8986 1 18 . 1 1 128 128 ILE N N 125 126.200 126.200 131.304 -5.104 17768 8987 1 18 . 1 1 128 128 ILE HA H 125 4.780 4.780 4.318 0.462 17768 8988 1 18 . 1 1 128 128 ILE CA C 125 60.100 60.100 59.233 0.867 17768 8989 1 18 . 1 1 128 128 ILE CB C 125 41.800 41.800 37.498 4.302 17768 8990 1 18 . 1 1 128 128 ILE H H 125 8.640 8.640 8.736 -0.096 17768 8991 1 18 . 1 1 129 129 LYS N N 126 126.300 126.300 128.659 -2.359 17768 8992 1 18 . 1 1 129 129 LYS HA H 126 5.410 5.410 4.860 0.550 17768 8993 1 18 . 1 1 129 129 LYS CA C 126 55.600 55.600 54.439 1.161 17768 8994 1 18 . 1 1 129 129 LYS CB C 126 36.100 36.100 35.422 0.678 17768 8995 1 18 . 1 1 129 129 LYS H H 126 8.990 8.990 8.525 0.465 17768 8996 1 18 . 1 1 130 130 VAL N N 127 126.300 126.300 124.063 2.237 17768 8997 1 18 . 1 1 130 130 VAL HA H 127 4.560 4.560 4.222 0.338 17768 8998 1 18 . 1 1 130 130 VAL CA C 127 61.100 61.100 59.969 1.131 17768 8999 1 18 . 1 1 130 130 VAL CB C 127 36.000 36.000 35.915 0.085 17768 9000 1 18 . 1 1 130 130 VAL H H 127 8.880 8.880 8.653 0.227 17768 9001 1 18 . 1 1 131 131 ARG N N 128 126.600 126.600 125.290 1.310 17768 9002 1 18 . 1 1 131 131 ARG HA H 128 4.960 4.960 5.075 -0.115 17768 9003 1 18 . 1 1 131 131 ARG CA C 128 55.600 55.600 54.589 1.011 17768 9004 1 18 . 1 1 131 131 ARG CB C 128 32.600 32.600 32.728 -0.128 17768 9005 1 18 . 1 1 131 131 ARG H H 128 8.720 8.720 8.379 0.341 17768 9006 1 18 . 1 1 132 132 PHE N N 129 125.700 125.700 125.088 0.612 17768 9007 1 18 . 1 1 132 132 PHE HA H 129 5.610 5.610 5.455 0.155 17768 9008 1 18 . 1 1 132 132 PHE CA C 129 56.600 56.600 55.908 0.692 17768 9009 1 18 . 1 1 132 132 PHE CB C 129 42.400 42.400 42.528 -0.128 17768 9010 1 18 . 1 1 132 132 PHE H H 129 9.720 9.720 9.217 0.503 17768 9011 1 18 . 1 1 133 133 THR N N 130 114.700 114.700 117.707 -3.007 17768 9012 1 18 . 1 1 133 133 THR HA H 130 5.070 5.070 4.861 0.209 17768 9013 1 18 . 1 1 133 133 THR CA C 130 61.800 61.800 61.656 0.144 17768 9014 1 18 . 1 1 133 133 THR CB C 130 71.100 71.100 71.493 -0.394 17768 9015 1 18 . 1 1 133 133 THR H H 130 9.100 9.100 9.302 -0.202 17768 9016 1 18 . 1 1 134 134 ILE N N 131 123.000 123.000 120.669 2.331 17768 9017 1 18 . 1 1 134 134 ILE CA C 131 61.400 61.400 59.532 1.868 17768 9018 1 18 . 1 1 134 134 ILE H H 131 8.400 8.400 8.305 0.095 17768 9019 1 19 . 1 1 6 6 TRP HA H 3 4.240 4.240 4.457 -0.217 17768 9020 1 19 . 1 1 6 6 TRP CB C 3 29.900 29.900 26.994 2.906 17768 9021 1 19 . 1 1 8 8 LEU CA C 5 57.800 57.800 57.237 0.563 17768 9022 1 19 . 1 1 8 8 LEU CB C 5 39.700 39.700 41.138 -1.438 17768 9023 1 19 . 1 1 9 9 ALA N N 6 122.500 122.500 121.598 0.902 17768 9024 1 19 . 1 1 9 9 ALA HA H 6 2.980 2.980 3.912 -0.932 17768 9025 1 19 . 1 1 9 9 ALA CA C 6 54.700 54.700 54.929 -0.229 17768 9026 1 19 . 1 1 9 9 ALA CB C 6 18.800 18.800 18.052 0.748 17768 9027 1 19 . 1 1 9 9 ALA H H 6 8.150 8.150 8.356 -0.206 17768 9028 1 19 . 1 1 10 10 SER N N 7 112.300 112.300 114.486 -2.186 17768 9029 1 19 . 1 1 10 10 SER HA H 7 3.660 3.660 4.351 -0.691 17768 9030 1 19 . 1 1 10 10 SER CA C 7 62.300 62.300 61.973 0.327 17768 9031 1 19 . 1 1 10 10 SER H H 7 7.910 7.910 7.874 0.036 17768 9032 1 19 . 1 1 11 11 ARG N N 8 122.300 122.300 121.366 0.934 17768 9033 1 19 . 1 1 11 11 ARG HA H 8 3.950 3.950 4.079 -0.129 17768 9034 1 19 . 1 1 11 11 ARG CA C 8 58.600 58.600 58.109 0.491 17768 9035 1 19 . 1 1 11 11 ARG CB C 8 29.800 29.800 30.100 -0.300 17768 9036 1 19 . 1 1 11 11 ARG H H 8 7.390 7.390 7.683 -0.293 17768 9037 1 19 . 1 1 12 12 ALA N N 9 121.500 121.500 123.309 -1.809 17768 9038 1 19 . 1 1 12 12 ALA HA H 9 3.870 3.870 3.711 0.159 17768 9039 1 19 . 1 1 12 12 ALA CA C 9 55.000 55.000 54.391 0.609 17768 9040 1 19 . 1 1 12 12 ALA CB C 9 19.200 19.200 16.841 2.359 17768 9041 1 19 . 1 1 12 12 ALA H H 9 7.720 7.720 7.902 -0.182 17768 9042 1 19 . 1 1 13 13 LEU N N 10 119.000 119.000 118.357 0.643 17768 9043 1 19 . 1 1 13 13 LEU HA H 10 2.910 2.910 3.816 -0.906 17768 9044 1 19 . 1 1 13 13 LEU CA C 10 57.600 57.600 57.585 0.015 17768 9045 1 19 . 1 1 13 13 LEU CB C 10 40.000 40.000 39.062 0.938 17768 9046 1 19 . 1 1 13 13 LEU H H 10 7.940 7.940 7.314 0.626 17768 9047 1 19 . 1 1 14 14 GLN N N 11 119.300 119.300 119.399 -0.099 17768 9048 1 19 . 1 1 14 14 GLN HA H 11 3.350 3.350 3.846 -0.496 17768 9049 1 19 . 1 1 14 14 GLN CA C 11 60.700 60.700 58.497 2.203 17768 9050 1 19 . 1 1 14 14 GLN CB C 11 28.000 28.000 27.926 0.074 17768 9051 1 19 . 1 1 14 14 GLN H H 11 7.390 7.390 8.177 -0.787 17768 9052 1 19 . 1 1 15 15 LYS N N 12 116.200 116.200 120.211 -4.011 17768 9053 1 19 . 1 1 15 15 LYS HA H 12 3.620 3.620 4.044 -0.424 17768 9054 1 19 . 1 1 15 15 LYS CA C 12 58.300 58.300 58.896 -0.596 17768 9055 1 19 . 1 1 15 15 LYS CB C 12 31.800 31.800 32.098 -0.298 17768 9056 1 19 . 1 1 15 15 LYS H H 12 7.470 7.470 7.383 0.087 17768 9057 1 19 . 1 1 16 16 ALA N N 13 121.700 121.700 121.443 0.257 17768 9058 1 19 . 1 1 16 16 ALA HA H 13 4.170 4.170 4.269 -0.099 17768 9059 1 19 . 1 1 16 16 ALA CA C 13 55.400 55.400 55.048 0.352 17768 9060 1 19 . 1 1 16 16 ALA CB C 13 19.600 19.600 18.516 1.084 17768 9061 1 19 . 1 1 16 16 ALA H H 13 8.560 8.560 8.008 0.552 17768 9062 1 19 . 1 1 17 17 THR N N 14 108.700 108.700 117.109 -8.409 17768 9063 1 19 . 1 1 17 17 THR HA H 14 3.650 3.650 4.056 -0.406 17768 9064 1 19 . 1 1 17 17 THR CA C 14 66.500 66.500 67.001 -0.501 17768 9065 1 19 . 1 1 17 17 THR CB C 14 69.300 69.300 68.667 0.633 17768 9066 1 19 . 1 1 17 17 THR H H 14 8.210 8.210 7.736 0.474 17768 9067 1 19 . 1 1 18 18 VAL N N 15 122.600 122.600 121.533 1.067 17768 9068 1 19 . 1 1 18 18 VAL HA H 15 3.400 3.400 3.722 -0.322 17768 9069 1 19 . 1 1 18 18 VAL CA C 15 68.400 68.400 66.381 2.019 17768 9070 1 19 . 1 1 18 18 VAL CB C 15 31.500 31.500 31.695 -0.195 17768 9071 1 19 . 1 1 18 18 VAL H H 15 7.570 7.570 8.759 -1.189 17768 9072 1 19 . 1 1 19 19 GLU N N 16 117.400 117.400 120.261 -2.861 17768 9073 1 19 . 1 1 19 19 GLU HA H 16 4.170 4.170 4.019 0.151 17768 9074 1 19 . 1 1 19 19 GLU CA C 16 59.700 59.700 59.862 -0.162 17768 9075 1 19 . 1 1 19 19 GLU CB C 16 29.200 29.200 29.629 -0.429 17768 9076 1 19 . 1 1 19 19 GLU H H 16 7.560 7.560 8.245 -0.685 17768 9077 1 19 . 1 1 20 20 ASN N N 17 120.900 120.900 119.063 1.837 17768 9078 1 19 . 1 1 20 20 ASN HA H 17 4.230 4.230 4.637 -0.407 17768 9079 1 19 . 1 1 20 20 ASN CA C 17 57.200 57.200 56.220 0.980 17768 9080 1 19 . 1 1 20 20 ASN CB C 17 37.900 37.900 37.711 0.189 17768 9081 1 19 . 1 1 20 20 ASN H H 17 8.150 8.150 8.037 0.113 17768 9082 1 19 . 1 1 21 21 LEU N N 18 119.500 119.500 119.608 -0.108 17768 9083 1 19 . 1 1 21 21 LEU HA H 18 3.920 3.920 4.137 -0.217 17768 9084 1 19 . 1 1 21 21 LEU CA C 18 60.100 60.100 57.528 2.572 17768 9085 1 19 . 1 1 21 21 LEU CB C 18 42.600 42.600 41.788 0.812 17768 9086 1 19 . 1 1 21 21 LEU H H 18 8.500 8.500 8.101 0.399 17768 9087 1 19 . 1 1 22 22 GLU N N 19 112.100 112.100 116.964 -4.864 17768 9088 1 19 . 1 1 22 22 GLU HA H 19 4.600 4.600 4.182 0.418 17768 9089 1 19 . 1 1 22 22 GLU CA C 19 58.700 58.700 58.050 0.650 17768 9090 1 19 . 1 1 22 22 GLU CB C 19 30.200 30.200 29.996 0.204 17768 9091 1 19 . 1 1 22 22 GLU H H 19 8.450 8.450 8.034 0.416 17768 9092 1 19 . 1 1 23 23 SER N N 20 110.300 110.300 114.576 -4.276 17768 9093 1 19 . 1 1 23 23 SER HA H 20 4.490 4.490 4.502 -0.012 17768 9094 1 19 . 1 1 23 23 SER CA C 20 58.600 58.600 60.229 -1.629 17768 9095 1 19 . 1 1 23 23 SER H H 20 7.570 7.570 8.000 -0.430 17768 9096 1 19 . 1 1 24 24 TYR N N 21 125.300 125.300 125.627 -0.327 17768 9097 1 19 . 1 1 24 24 TYR HA H 21 4.580 4.580 3.882 0.698 17768 9098 1 19 . 1 1 24 24 TYR CA C 21 57.700 57.700 55.622 2.078 17768 9099 1 19 . 1 1 24 24 TYR CB C 21 37.400 37.400 37.521 -0.121 17768 9100 1 19 . 1 1 24 24 TYR H H 21 7.560 7.560 8.098 -0.538 17768 9101 1 19 . 1 1 25 25 GLN N N 22 130.000 130.000 128.120 1.880 17768 9102 1 19 . 1 1 25 25 GLN HA H 22 3.850 3.850 3.834 0.016 17768 9103 1 19 . 1 1 25 25 GLN CA C 22 60.800 60.800 59.377 1.423 17768 9104 1 19 . 1 1 25 25 GLN CB C 22 26.300 26.300 25.933 0.367 17768 9105 1 19 . 1 1 25 25 GLN H H 22 8.710 8.710 8.247 0.463 17768 9106 1 19 . 1 1 26 26 PRO HA H 23 4.010 4.010 4.136 -0.126 17768 9107 1 19 . 1 1 27 27 LEU N N 24 112.400 112.400 118.472 -6.072 17768 9108 1 19 . 1 1 27 27 LEU HA H 24 4.210 4.210 4.112 0.098 17768 9109 1 19 . 1 1 27 27 LEU CA C 24 57.300 57.300 56.483 0.817 17768 9110 1 19 . 1 1 27 27 LEU CB C 24 43.100 43.100 42.145 0.955 17768 9111 1 19 . 1 1 27 27 LEU H H 24 6.720 6.720 7.678 -0.958 17768 9112 1 19 . 1 1 28 28 MET N N 25 116.900 116.900 115.580 1.320 17768 9113 1 19 . 1 1 28 28 MET HA H 25 4.510 4.510 4.137 0.373 17768 9114 1 19 . 1 1 28 28 MET CA C 25 55.900 55.900 58.603 -2.703 17768 9115 1 19 . 1 1 28 28 MET CB C 25 29.100 29.100 32.727 -3.627 17768 9116 1 19 . 1 1 28 28 MET H H 25 7.620 7.620 7.300 0.320 17768 9117 1 19 . 1 1 29 29 GLU N N 26 116.100 116.100 116.781 -0.681 17768 9118 1 19 . 1 1 29 29 GLU HA H 26 4.140 4.140 4.178 -0.038 17768 9119 1 19 . 1 1 29 29 GLU CA C 26 58.400 58.400 57.602 0.798 17768 9120 1 19 . 1 1 29 29 GLU CB C 26 30.300 30.300 29.558 0.741 17768 9121 1 19 . 1 1 29 29 GLU H H 26 8.060 8.060 7.872 0.188 17768 9122 1 19 . 1 1 30 30 MET N N 27 115.100 115.100 116.304 -1.204 17768 9123 1 19 . 1 1 30 30 MET HA H 27 4.450 4.450 4.563 -0.113 17768 9124 1 19 . 1 1 30 30 MET CA C 27 57.000 57.000 55.352 1.648 17768 9125 1 19 . 1 1 30 30 MET CB C 27 36.500 36.500 34.429 2.071 17768 9126 1 19 . 1 1 30 30 MET H H 27 7.920 7.920 7.618 0.302 17768 9127 1 19 . 1 1 31 31 VAL N N 28 107.100 107.100 112.962 -5.862 17768 9128 1 19 . 1 1 31 31 VAL HA H 28 4.710 4.710 4.482 0.228 17768 9129 1 19 . 1 1 31 31 VAL CA C 28 58.600 58.600 60.302 -1.702 17768 9130 1 19 . 1 1 31 31 VAL CB C 28 36.500 36.500 34.625 1.875 17768 9131 1 19 . 1 1 31 31 VAL H H 28 7.180 7.180 7.806 -0.626 17768 9132 1 19 . 1 1 32 32 ASN N N 29 115.300 115.300 120.621 -5.321 17768 9133 1 19 . 1 1 32 32 ASN HA H 29 4.700 4.700 4.875 -0.175 17768 9134 1 19 . 1 1 32 32 ASN CA C 29 55.800 55.800 53.772 2.028 17768 9135 1 19 . 1 1 32 32 ASN CB C 29 40.400 40.400 39.929 0.471 17768 9136 1 19 . 1 1 32 32 ASN H H 29 8.670 8.670 8.654 0.016 17768 9137 1 19 . 1 1 33 33 GLN N N 30 108.900 108.900 118.589 -9.689 17768 9138 1 19 . 1 1 33 33 GLN HA H 30 4.620 4.620 4.633 -0.013 17768 9139 1 19 . 1 1 33 33 GLN CA C 30 55.600 55.600 55.137 0.463 17768 9140 1 19 . 1 1 33 33 GLN CB C 30 30.400 30.400 30.260 0.140 17768 9141 1 19 . 1 1 33 33 GLN H H 30 7.190 7.190 8.188 -0.998 17768 9142 1 19 . 1 1 34 34 VAL N N 31 122.000 122.000 122.076 -0.076 17768 9143 1 19 . 1 1 34 34 VAL HA H 31 4.910 4.910 4.821 0.089 17768 9144 1 19 . 1 1 34 34 VAL CA C 31 62.600 62.600 61.400 1.200 17768 9145 1 19 . 1 1 34 34 VAL CB C 31 33.800 33.800 31.920 1.880 17768 9146 1 19 . 1 1 34 34 VAL H H 31 8.860 8.860 7.920 0.940 17768 9147 1 19 . 1 1 35 35 THR N N 32 119.200 119.200 123.093 -3.893 17768 9148 1 19 . 1 1 35 35 THR HA H 32 4.900 4.900 4.681 0.219 17768 9149 1 19 . 1 1 35 35 THR CA C 32 59.100 59.100 60.245 -1.145 17768 9150 1 19 . 1 1 35 35 THR CB C 32 70.100 70.100 70.923 -0.823 17768 9151 1 19 . 1 1 35 35 THR H H 32 8.910 8.910 8.931 -0.021 17768 9152 1 19 . 1 1 36 36 GLU H H 33 8.200 8.200 8.862 -0.662 17768 9153 1 19 . 1 1 38 38 PRO HA H 35 4.120 4.120 4.477 -0.357 17768 9154 1 19 . 1 1 39 39 GLY N N 36 111.100 111.100 110.232 0.868 17768 9155 1 19 . 1 1 39 39 GLY CA C 36 44.700 44.700 45.619 -0.919 17768 9156 1 19 . 1 1 39 39 GLY H H 36 8.570 8.570 8.173 0.397 17768 9157 1 19 . 1 1 40 40 LYS HA H 37 3.820 3.820 4.428 -0.608 17768 9158 1 19 . 1 1 40 40 LYS CA C 37 58.800 58.800 57.773 1.026 17768 9159 1 19 . 1 1 40 40 LYS CB C 37 32.600 32.600 32.281 0.319 17768 9160 1 19 . 1 1 40 40 LYS H H 37 7.070 7.070 8.345 -1.275 17768 9161 1 19 . 1 1 41 41 ASP N N 38 116.100 116.100 120.155 -4.055 17768 9162 1 19 . 1 1 41 41 ASP HA H 38 4.570 4.570 4.697 -0.127 17768 9163 1 19 . 1 1 41 41 ASP CA C 38 53.500 53.500 53.650 -0.150 17768 9164 1 19 . 1 1 41 41 ASP CB C 38 40.800 40.800 40.954 -0.154 17768 9165 1 19 . 1 1 41 41 ASP H H 38 8.250 8.250 8.532 -0.282 17768 9166 1 19 . 1 1 42 42 ASP N N 39 123.300 123.300 121.130 2.170 17768 9167 1 19 . 1 1 42 42 ASP HA H 39 4.450 4.450 5.002 -0.552 17768 9168 1 19 . 1 1 42 42 ASP CA C 39 53.500 53.500 52.472 1.028 17768 9169 1 19 . 1 1 42 42 ASP CB C 39 39.300 39.300 42.134 -2.834 17768 9170 1 19 . 1 1 42 42 ASP H H 39 7.070 7.070 7.694 -0.624 17768 9171 1 19 . 1 1 43 43 PRO HA H 40 4.300 4.300 4.097 0.203 17768 9172 1 19 . 1 1 43 43 PRO CA C 40 62.500 62.500 62.352 0.148 17768 9173 1 19 . 1 1 43 43 PRO CB C 40 32.100 32.100 32.310 -0.210 17768 9174 1 19 . 1 1 44 44 TYR N N 41 122.700 122.700 117.259 5.441 17768 9175 1 19 . 1 1 44 44 TYR HA H 41 4.600 4.600 4.125 0.475 17768 9176 1 19 . 1 1 44 44 TYR CA C 41 55.100 55.100 54.700 0.400 17768 9177 1 19 . 1 1 44 44 TYR CB C 41 37.500 37.500 37.057 0.443 17768 9178 1 19 . 1 1 44 44 TYR H H 41 8.200 8.200 8.129 0.071 17768 9179 1 19 . 1 1 45 45 PRO HA H 42 5.600 5.600 4.938 0.662 17768 9180 1 19 . 1 1 45 45 PRO CA C 42 62.500 62.500 62.833 -0.333 17768 9181 1 19 . 1 1 45 45 PRO CB C 42 36.100 36.100 33.499 2.601 17768 9182 1 19 . 1 1 46 46 TYR N N 43 113.000 113.000 116.544 -3.544 17768 9183 1 19 . 1 1 46 46 TYR HA H 43 5.160 5.160 4.815 0.345 17768 9184 1 19 . 1 1 46 46 TYR CA C 43 57.700 57.700 55.906 1.794 17768 9185 1 19 . 1 1 46 46 TYR CB C 43 40.900 40.900 39.386 1.514 17768 9186 1 19 . 1 1 46 46 TYR H H 43 8.640 8.640 8.979 -0.339 17768 9187 1 19 . 1 1 47 47 VAL N N 44 118.300 118.300 120.164 -1.864 17768 9188 1 19 . 1 1 47 47 VAL HA H 44 5.500 5.500 5.048 0.452 17768 9189 1 19 . 1 1 47 47 VAL CA C 44 60.800 60.800 60.639 0.161 17768 9190 1 19 . 1 1 47 47 VAL CB C 44 35.300 35.300 35.327 -0.027 17768 9191 1 19 . 1 1 47 47 VAL H H 44 8.210 8.210 8.143 0.067 17768 9192 1 19 . 1 1 48 48 VAL N N 45 127.100 127.100 123.225 3.875 17768 9193 1 19 . 1 1 48 48 VAL HA H 45 5.510 5.510 5.432 0.078 17768 9194 1 19 . 1 1 48 48 VAL CA C 45 59.700 59.700 58.267 1.433 17768 9195 1 19 . 1 1 48 48 VAL CB C 45 35.300 35.300 35.385 -0.085 17768 9196 1 19 . 1 1 48 48 VAL H H 45 9.960 9.960 8.620 1.340 17768 9197 1 19 . 1 1 49 49 ILE N N 46 126.500 126.500 123.863 2.637 17768 9198 1 19 . 1 1 49 49 ILE HA H 46 3.990 3.990 4.179 -0.189 17768 9199 1 19 . 1 1 49 49 ILE CA C 46 60.900 60.900 61.369 -0.469 17768 9200 1 19 . 1 1 49 49 ILE CB C 46 38.200 38.200 38.171 0.029 17768 9201 1 19 . 1 1 49 49 ILE H H 46 8.160 8.160 7.857 0.303 17768 9202 1 19 . 1 1 50 50 GLY N N 47 116.200 116.200 115.419 0.781 17768 9203 1 19 . 1 1 50 50 GLY CA C 47 44.900 44.900 45.214 -0.314 17768 9204 1 19 . 1 1 50 50 GLY H H 47 8.100 8.100 8.058 0.042 17768 9205 1 19 . 1 1 51 51 ASP N N 48 118.000 118.000 118.801 -0.801 17768 9206 1 19 . 1 1 51 51 ASP HA H 48 4.490 4.490 5.242 -0.752 17768 9207 1 19 . 1 1 51 51 ASP CA C 48 54.900 54.900 53.091 1.809 17768 9208 1 19 . 1 1 51 51 ASP CB C 48 42.500 42.500 44.049 -1.549 17768 9209 1 19 . 1 1 51 51 ASP H H 48 8.150 8.150 8.282 -0.132 17768 9210 1 19 . 1 1 52 52 GLN N N 49 118.000 118.000 126.173 -8.173 17768 9211 1 19 . 1 1 52 52 GLN HA H 49 4.910 4.910 4.509 0.401 17768 9212 1 19 . 1 1 52 52 GLN CA C 49 55.000 55.000 55.959 -0.959 17768 9213 1 19 . 1 1 52 52 GLN CB C 49 31.100 31.100 29.707 1.393 17768 9214 1 19 . 1 1 52 52 GLN H H 49 8.400 8.400 8.394 0.006 17768 9215 1 19 . 1 1 53 53 SER N N 50 115.900 115.900 118.897 -2.997 17768 9216 1 19 . 1 1 53 53 SER CA C 50 58.200 58.200 59.795 -1.595 17768 9217 1 19 . 1 1 53 53 SER CB C 50 64.700 64.700 61.848 2.852 17768 9218 1 19 . 1 1 53 53 SER H H 50 8.770 8.770 8.934 -0.164 17768 9219 1 19 . 1 1 56 56 PRO HA H 53 4.300 4.300 4.652 -0.352 17768 9220 1 19 . 1 1 57 57 PHE N N 54 126.200 126.200 119.848 6.352 17768 9221 1 19 . 1 1 57 57 PHE HA H 54 4.860 4.860 4.901 -0.041 17768 9222 1 19 . 1 1 57 57 PHE CA C 54 53.100 53.100 55.451 -2.351 17768 9223 1 19 . 1 1 57 57 PHE CB C 54 40.400 40.400 40.254 0.146 17768 9224 1 19 . 1 1 57 57 PHE H H 54 8.620 8.620 7.595 1.025 17768 9225 1 19 . 1 1 59 59 THR HA H 56 4.910 4.910 4.568 0.342 17768 9226 1 19 . 1 1 60 60 LYS N N 57 123.900 123.900 122.120 1.780 17768 9227 1 19 . 1 1 60 60 LYS HA H 57 4.670 4.670 4.069 0.601 17768 9228 1 19 . 1 1 60 60 LYS CA C 57 56.900 56.900 57.294 -0.394 17768 9229 1 19 . 1 1 60 60 LYS CB C 57 31.400 31.400 31.143 0.257 17768 9230 1 19 . 1 1 60 60 LYS H H 57 8.760 8.760 8.992 -0.232 17768 9231 1 19 . 1 1 61 61 SER N N 58 113.900 113.900 112.874 1.026 17768 9232 1 19 . 1 1 61 61 SER HA H 58 4.690 4.690 4.627 0.063 17768 9233 1 19 . 1 1 61 61 SER CA C 58 55.000 55.000 57.371 -2.371 17768 9234 1 19 . 1 1 61 61 SER CB C 58 63.000 63.000 64.017 -1.017 17768 9235 1 19 . 1 1 61 61 SER H H 58 8.400 8.400 7.937 0.463 17768 9236 1 19 . 1 1 66 66 ASN N N 63 117.100 117.100 118.215 -1.115 17768 9237 1 19 . 1 1 66 66 ASN HA H 63 5.660 5.660 5.391 0.269 17768 9238 1 19 . 1 1 66 66 ASN CA C 63 53.100 53.100 51.852 1.248 17768 9239 1 19 . 1 1 66 66 ASN CB C 63 41.400 41.400 40.963 0.437 17768 9240 1 19 . 1 1 66 66 ASN H H 63 8.260 8.260 7.785 0.475 17768 9241 1 19 . 1 1 67 67 ILE N N 64 120.300 120.300 120.944 -0.644 17768 9242 1 19 . 1 1 67 67 ILE HA H 64 4.620 4.620 4.610 0.010 17768 9243 1 19 . 1 1 67 67 ILE CA C 64 61.300 61.300 59.237 2.063 17768 9244 1 19 . 1 1 67 67 ILE CB C 64 43.200 43.200 41.041 2.159 17768 9245 1 19 . 1 1 67 67 ILE H H 64 8.910 8.910 8.843 0.067 17768 9246 1 19 . 1 1 68 68 THR N N 65 124.100 124.100 123.450 0.650 17768 9247 1 19 . 1 1 68 68 THR HA H 65 5.490 5.490 4.640 0.850 17768 9248 1 19 . 1 1 68 68 THR CA C 65 61.900 61.900 61.358 0.542 17768 9249 1 19 . 1 1 68 68 THR CB C 65 70.200 70.200 70.291 -0.091 17768 9250 1 19 . 1 1 68 68 THR H H 65 8.940 8.940 8.343 0.597 17768 9251 1 19 . 1 1 69 69 MET N N 66 126.700 126.700 126.110 0.590 17768 9252 1 19 . 1 1 69 69 MET HA H 66 5.050 5.050 4.836 0.214 17768 9253 1 19 . 1 1 69 69 MET CA C 66 55.100 55.100 53.139 1.961 17768 9254 1 19 . 1 1 69 69 MET CB C 66 38.100 38.100 37.746 0.354 17768 9255 1 19 . 1 1 69 69 MET H H 66 9.200 9.200 9.354 -0.154 17768 9256 1 19 . 1 1 70 70 ASP N N 67 123.500 123.500 120.941 2.559 17768 9257 1 19 . 1 1 70 70 ASP HA H 67 5.410 5.410 5.377 0.033 17768 9258 1 19 . 1 1 70 70 ASP CA C 67 53.000 53.000 52.494 0.506 17768 9259 1 19 . 1 1 70 70 ASP CB C 67 43.500 43.500 44.494 -0.994 17768 9260 1 19 . 1 1 70 70 ASP H H 67 7.720 7.720 8.179 -0.459 17768 9261 1 19 . 1 1 71 71 PHE N N 68 116.900 116.900 116.001 0.899 17768 9262 1 19 . 1 1 71 71 PHE HA H 68 4.830 4.830 5.271 -0.441 17768 9263 1 19 . 1 1 71 71 PHE CA C 68 57.000 57.000 54.898 2.102 17768 9264 1 19 . 1 1 71 71 PHE CB C 68 43.000 43.000 41.046 1.954 17768 9265 1 19 . 1 1 71 71 PHE H H 68 9.130 9.130 8.738 0.392 17768 9266 1 19 . 1 1 72 72 HIS N N 69 120.400 120.400 120.576 -0.176 17768 9267 1 19 . 1 1 72 72 HIS HA H 69 5.430 5.430 4.537 0.893 17768 9268 1 19 . 1 1 72 72 HIS CA C 69 55.200 55.200 54.621 0.579 17768 9269 1 19 . 1 1 72 72 HIS CB C 69 35.100 35.100 31.235 3.865 17768 9270 1 19 . 1 1 72 72 HIS H H 69 9.350 9.350 9.170 0.180 17768 9271 1 19 . 1 1 73 73 VAL N N 70 124.900 124.900 123.456 1.444 17768 9272 1 19 . 1 1 73 73 VAL HA H 70 4.440 4.440 4.287 0.153 17768 9273 1 19 . 1 1 73 73 VAL CA C 70 62.000 62.000 61.398 0.603 17768 9274 1 19 . 1 1 73 73 VAL CB C 70 34.300 34.300 32.251 2.049 17768 9275 1 19 . 1 1 73 73 VAL H H 70 9.610 9.610 8.251 1.359 17768 9276 1 19 . 1 1 74 74 TRP N N 71 129.500 129.500 126.831 2.669 17768 9277 1 19 . 1 1 74 74 TRP HA H 71 4.940 4.940 4.915 0.025 17768 9278 1 19 . 1 1 74 74 TRP CA C 71 55.800 55.800 55.263 0.537 17768 9279 1 19 . 1 1 74 74 TRP CB C 71 31.000 31.000 33.241 -2.241 17768 9280 1 19 . 1 1 74 74 TRP H H 71 8.790 8.790 9.325 -0.535 17768 9281 1 19 . 1 1 75 75 GLY CA C 72 44.400 44.400 44.293 0.107 17768 9282 1 19 . 1 1 76 76 GLY N N 73 105.500 105.500 106.587 -1.087 17768 9283 1 19 . 1 1 76 76 GLY CA C 73 44.800 44.800 44.505 0.294 17768 9284 1 19 . 1 1 76 76 GLY H H 73 8.710 8.710 8.306 0.404 17768 9285 1 19 . 1 1 77 77 THR N N 74 114.200 114.200 112.810 1.390 17768 9286 1 19 . 1 1 77 77 THR HA H 74 4.460 4.460 3.957 0.503 17768 9287 1 19 . 1 1 77 77 THR CA C 74 62.700 62.700 65.074 -2.374 17768 9288 1 19 . 1 1 77 77 THR CB C 74 70.000 70.000 68.560 1.440 17768 9289 1 19 . 1 1 77 77 THR H H 74 9.010 9.010 8.331 0.679 17768 9290 1 19 . 1 1 78 78 THR N N 75 110.800 110.800 114.323 -3.523 17768 9291 1 19 . 1 1 78 78 THR CA C 75 59.100 59.100 61.534 -2.434 17768 9292 1 19 . 1 1 78 78 THR H H 75 7.960 7.960 7.656 0.304 17768 9293 1 19 . 1 1 79 79 ARG CA C 76 60.300 60.300 59.121 1.179 17768 9294 1 19 . 1 1 79 79 ARG CB C 76 29.600 29.600 29.538 0.062 17768 9295 1 19 . 1 1 80 80 ALA N N 77 120.500 120.500 120.361 0.139 17768 9296 1 19 . 1 1 80 80 ALA HA H 77 4.020 4.020 4.195 -0.175 17768 9297 1 19 . 1 1 80 80 ALA CA C 77 55.400 55.400 54.678 0.722 17768 9298 1 19 . 1 1 80 80 ALA CB C 77 18.700 18.700 18.137 0.563 17768 9299 1 19 . 1 1 80 80 ALA H H 77 8.290 8.290 8.277 0.013 17768 9300 1 19 . 1 1 81 81 GLU N N 78 118.800 118.800 118.153 0.647 17768 9301 1 19 . 1 1 81 81 GLU HA H 78 4.040 4.040 4.023 0.017 17768 9302 1 19 . 1 1 81 81 GLU CA C 78 59.700 59.700 58.486 1.214 17768 9303 1 19 . 1 1 81 81 GLU CB C 78 30.500 30.500 29.244 1.256 17768 9304 1 19 . 1 1 81 81 GLU H H 78 7.930 7.930 7.944 -0.014 17768 9305 1 19 . 1 1 82 82 ALA N N 79 119.700 119.700 121.471 -1.771 17768 9306 1 19 . 1 1 82 82 ALA HA H 79 3.880 3.880 4.094 -0.214 17768 9307 1 19 . 1 1 82 82 ALA CA C 79 55.500 55.500 55.399 0.101 17768 9308 1 19 . 1 1 82 82 ALA CB C 79 18.400 18.400 18.255 0.145 17768 9309 1 19 . 1 1 82 82 ALA H H 79 7.470 7.470 7.971 -0.501 17768 9310 1 19 . 1 1 83 83 GLN N N 80 120.700 120.700 117.656 3.044 17768 9311 1 19 . 1 1 83 83 GLN HA H 80 3.830 3.830 4.203 -0.373 17768 9312 1 19 . 1 1 83 83 GLN CA C 80 59.200 59.200 57.882 1.318 17768 9313 1 19 . 1 1 83 83 GLN CB C 80 28.700 28.700 28.271 0.429 17768 9314 1 19 . 1 1 83 83 GLN H H 80 8.690 8.690 7.860 0.830 17768 9315 1 19 . 1 1 84 84 ASP N N 81 123.100 123.100 121.432 1.668 17768 9316 1 19 . 1 1 84 84 ASP HA H 81 4.370 4.370 4.461 -0.091 17768 9317 1 19 . 1 1 84 84 ASP CA C 81 58.500 58.500 57.372 1.128 17768 9318 1 19 . 1 1 84 84 ASP CB C 81 40.300 40.300 40.972 -0.672 17768 9319 1 19 . 1 1 84 84 ASP H H 81 8.480 8.480 7.526 0.954 17768 9320 1 19 . 1 1 85 85 ILE N N 82 119.300 119.300 116.612 2.688 17768 9321 1 19 . 1 1 85 85 ILE HA H 82 3.540 3.540 3.795 -0.255 17768 9322 1 19 . 1 1 85 85 ILE CA C 82 66.700 66.700 65.095 1.605 17768 9323 1 19 . 1 1 85 85 ILE CB C 82 38.500 38.500 37.670 0.830 17768 9324 1 19 . 1 1 85 85 ILE H H 82 8.340 8.340 8.430 -0.090 17768 9325 1 19 . 1 1 86 86 SER N N 83 114.800 114.800 116.947 -2.147 17768 9326 1 19 . 1 1 86 86 SER HA H 83 4.560 4.560 4.089 0.471 17768 9327 1 19 . 1 1 86 86 SER CA C 83 63.500 63.500 61.818 1.682 17768 9328 1 19 . 1 1 86 86 SER H H 83 7.880 7.880 7.943 -0.063 17768 9329 1 19 . 1 1 87 87 SER N N 84 117.400 117.400 118.332 -0.932 17768 9330 1 19 . 1 1 87 87 SER HA H 84 4.400 4.400 4.186 0.214 17768 9331 1 19 . 1 1 87 87 SER CA C 84 58.100 58.100 61.419 -3.319 17768 9332 1 19 . 1 1 87 87 SER H H 84 8.320 8.320 8.034 0.286 17768 9333 1 19 . 1 1 88 88 ARG N N 85 121.100 121.100 121.130 -0.030 17768 9334 1 19 . 1 1 88 88 ARG HA H 85 4.090 4.090 4.256 -0.166 17768 9335 1 19 . 1 1 88 88 ARG CA C 85 58.700 58.700 58.380 0.320 17768 9336 1 19 . 1 1 88 88 ARG H H 85 7.780 7.780 8.431 -0.651 17768 9337 1 19 . 1 1 89 89 VAL N N 86 121.200 121.200 120.888 0.312 17768 9338 1 19 . 1 1 89 89 VAL HA H 86 3.360 3.360 3.507 -0.147 17768 9339 1 19 . 1 1 89 89 VAL CA C 86 67.500 67.500 66.572 0.928 17768 9340 1 19 . 1 1 89 89 VAL CB C 86 31.000 31.000 31.556 -0.556 17768 9341 1 19 . 1 1 89 89 VAL H H 86 8.190 8.190 8.010 0.180 17768 9342 1 19 . 1 1 90 90 LEU N N 87 117.500 117.500 120.183 -2.683 17768 9343 1 19 . 1 1 90 90 LEU HA H 87 3.690 3.690 3.876 -0.186 17768 9344 1 19 . 1 1 90 90 LEU CA C 87 58.300 58.300 58.449 -0.149 17768 9345 1 19 . 1 1 90 90 LEU CB C 87 41.300 41.300 41.301 -0.001 17768 9346 1 19 . 1 1 90 90 LEU H H 87 7.330 7.330 7.862 -0.532 17768 9347 1 19 . 1 1 91 91 GLU N N 88 118.500 118.500 119.266 -0.766 17768 9348 1 19 . 1 1 91 91 GLU HA H 88 3.620 3.620 3.870 -0.250 17768 9349 1 19 . 1 1 91 91 GLU CA C 88 59.100 59.100 59.073 0.027 17768 9350 1 19 . 1 1 91 91 GLU CB C 88 30.600 30.600 29.561 1.039 17768 9351 1 19 . 1 1 91 91 GLU H H 88 7.810 7.810 8.442 -0.632 17768 9352 1 19 . 1 1 92 92 ALA N N 89 121.800 121.800 121.326 0.474 17768 9353 1 19 . 1 1 92 92 ALA HA H 89 3.060 3.060 3.766 -0.706 17768 9354 1 19 . 1 1 92 92 ALA CA C 89 54.400 54.400 54.904 -0.504 17768 9355 1 19 . 1 1 92 92 ALA CB C 89 20.200 20.200 18.954 1.246 17768 9356 1 19 . 1 1 92 92 ALA H H 89 7.820 7.820 7.537 0.283 17768 9357 1 19 . 1 1 93 93 LEU N N 90 113.600 113.600 117.441 -3.841 17768 9358 1 19 . 1 1 93 93 LEU HA H 90 4.020 4.020 4.273 -0.253 17768 9359 1 19 . 1 1 93 93 LEU CA C 90 57.200 57.200 57.264 -0.064 17768 9360 1 19 . 1 1 93 93 LEU CB C 90 43.700 43.700 41.817 1.883 17768 9361 1 19 . 1 1 93 93 LEU H H 90 7.570 7.570 7.962 -0.392 17768 9362 1 19 . 1 1 94 94 THR N N 91 102.400 102.400 109.116 -6.716 17768 9363 1 19 . 1 1 94 94 THR HA H 91 4.510 4.510 4.420 0.090 17768 9364 1 19 . 1 1 94 94 THR CA C 91 61.500 61.500 62.604 -1.104 17768 9365 1 19 . 1 1 94 94 THR CB C 91 71.300 71.300 68.401 2.899 17768 9366 1 19 . 1 1 94 94 THR H H 91 7.280 7.280 7.619 -0.339 17768 9367 1 19 . 1 1 95 95 TYR N N 92 123.600 123.600 123.818 -0.218 17768 9368 1 19 . 1 1 95 95 TYR HA H 92 4.330 4.330 4.361 -0.031 17768 9369 1 19 . 1 1 95 95 TYR CA C 92 59.700 59.700 59.449 0.251 17768 9370 1 19 . 1 1 95 95 TYR CB C 92 37.600 37.600 39.251 -1.651 17768 9371 1 19 . 1 1 95 95 TYR H H 92 7.900 7.900 7.743 0.157 17768 9372 1 19 . 1 1 96 96 LYS N N 93 117.500 117.500 120.613 -3.113 17768 9373 1 19 . 1 1 96 96 LYS HA H 93 4.550 4.550 4.444 0.106 17768 9374 1 19 . 1 1 96 96 LYS CA C 93 53.700 53.700 52.242 1.458 17768 9375 1 19 . 1 1 96 96 LYS CB C 93 33.500 33.500 33.393 0.107 17768 9376 1 19 . 1 1 96 96 LYS H H 93 7.000 7.000 7.414 -0.414 17768 9377 1 19 . 1 1 97 97 PRO HA H 94 4.370 4.370 4.427 -0.057 17768 9378 1 19 . 1 1 97 97 PRO CA C 94 63.600 63.600 62.049 1.551 17768 9379 1 19 . 1 1 97 97 PRO CB C 94 32.700 32.700 32.879 -0.179 17768 9380 1 19 . 1 1 98 98 LEU N N 95 125.400 125.400 121.728 3.672 17768 9381 1 19 . 1 1 98 98 LEU HA H 95 4.620 4.620 4.399 0.221 17768 9382 1 19 . 1 1 98 98 LEU CA C 95 53.800 53.800 54.913 -1.113 17768 9383 1 19 . 1 1 98 98 LEU CB C 95 43.600 43.600 40.539 3.061 17768 9384 1 19 . 1 1 98 98 LEU H H 95 8.380 8.380 8.612 -0.232 17768 9385 1 19 . 1 1 99 99 MET N N 96 123.100 123.100 123.541 -0.441 17768 9386 1 19 . 1 1 99 99 MET HA H 96 5.480 5.480 5.451 0.029 17768 9387 1 19 . 1 1 99 99 MET CA C 96 55.200 55.200 54.851 0.349 17768 9388 1 19 . 1 1 99 99 MET CB C 96 37.200 37.200 36.840 0.360 17768 9389 1 19 . 1 1 99 99 MET H H 96 8.480 8.480 8.446 0.034 17768 9390 1 19 . 1 1 100 100 PHE N N 97 122.900 122.900 126.278 -3.378 17768 9391 1 19 . 1 1 100 100 PHE HA H 97 4.390 4.390 4.974 -0.584 17768 9392 1 19 . 1 1 100 100 PHE CA C 97 60.300 60.300 57.818 2.482 17768 9393 1 19 . 1 1 100 100 PHE CB C 97 43.100 43.100 41.281 1.819 17768 9394 1 19 . 1 1 100 100 PHE H H 97 8.640 8.640 9.535 -0.895 17768 9395 1 19 . 1 1 101 101 GLU N N 98 125.300 125.300 126.439 -1.139 17768 9396 1 19 . 1 1 101 101 GLU HA H 98 3.430 3.430 3.808 -0.378 17768 9397 1 19 . 1 1 101 101 GLU CA C 98 58.200 58.200 56.704 1.496 17768 9398 1 19 . 1 1 101 101 GLU CB C 98 28.400 28.400 27.492 0.908 17768 9399 1 19 . 1 1 101 101 GLU H H 98 8.640 8.640 9.056 -0.416 17768 9400 1 19 . 1 1 102 102 GLY N N 99 107.100 107.100 103.962 3.138 17768 9401 1 19 . 1 1 102 102 GLY CA C 99 45.700 45.700 44.875 0.825 17768 9402 1 19 . 1 1 102 102 GLY H H 99 8.250 8.250 8.183 0.067 17768 9403 1 19 . 1 1 103 103 PHE N N 100 120.200 120.200 124.021 -3.821 17768 9404 1 19 . 1 1 103 103 PHE HA H 100 4.730 4.730 4.623 0.107 17768 9405 1 19 . 1 1 103 103 PHE CA C 100 57.900 57.900 56.765 1.135 17768 9406 1 19 . 1 1 103 103 PHE CB C 100 43.000 43.000 40.484 2.516 17768 9407 1 19 . 1 1 103 103 PHE H H 100 8.310 8.310 7.572 0.738 17768 9408 1 19 . 1 1 104 104 THR N N 101 116.100 116.100 117.969 -1.869 17768 9409 1 19 . 1 1 104 104 THR HA H 101 4.970 4.970 4.864 0.106 17768 9410 1 19 . 1 1 104 104 THR CA C 101 61.900 61.900 60.362 1.538 17768 9411 1 19 . 1 1 104 104 THR CB C 101 71.400 71.400 69.750 1.650 17768 9412 1 19 . 1 1 104 104 THR H H 101 8.250 8.250 7.743 0.507 17768 9413 1 19 . 1 1 105 105 PHE N N 102 123.200 123.200 120.285 2.915 17768 9414 1 19 . 1 1 105 105 PHE HA H 102 5.610 5.610 4.791 0.819 17768 9415 1 19 . 1 1 105 105 PHE CA C 102 55.600 55.600 56.937 -1.337 17768 9416 1 19 . 1 1 105 105 PHE CB C 102 42.600 42.600 42.677 -0.077 17768 9417 1 19 . 1 1 105 105 PHE H H 102 8.840 8.840 8.487 0.353 17768 9418 1 19 . 1 1 106 106 VAL N N 103 120.000 120.000 124.443 -4.443 17768 9419 1 19 . 1 1 106 106 VAL HA H 103 4.500 4.500 4.381 0.119 17768 9420 1 19 . 1 1 106 106 VAL CA C 103 61.200 61.200 61.070 0.130 17768 9421 1 19 . 1 1 106 106 VAL CB C 103 35.200 35.200 32.868 2.332 17768 9422 1 19 . 1 1 106 106 VAL H H 103 8.460 8.460 8.357 0.103 17768 9423 1 19 . 1 1 107 107 ALA N N 104 130.400 130.400 131.660 -1.260 17768 9424 1 19 . 1 1 107 107 ALA HA H 104 3.840 3.840 4.794 -0.954 17768 9425 1 19 . 1 1 107 107 ALA CA C 104 52.400 52.400 51.629 0.771 17768 9426 1 19 . 1 1 107 107 ALA CB C 104 17.800 17.800 20.140 -2.341 17768 9427 1 19 . 1 1 107 107 ALA H H 104 9.210 9.210 8.817 0.393 17768 9428 1 19 . 1 1 108 108 LYS N N 105 127.100 127.100 123.675 3.425 17768 9429 1 19 . 1 1 108 108 LYS HA H 105 4.230 4.230 4.499 -0.269 17768 9430 1 19 . 1 1 108 108 LYS CA C 105 56.200 56.200 55.218 0.983 17768 9431 1 19 . 1 1 108 108 LYS H H 105 8.670 8.670 8.993 -0.323 17768 9432 1 19 . 1 1 115 115 VAL HA H 112 4.500 4.500 4.539 -0.039 17768 9433 1 19 . 1 1 115 115 VAL CA C 112 62.200 62.200 61.105 1.095 17768 9434 1 19 . 1 1 115 115 VAL CB C 112 33.500 33.500 34.168 -0.668 17768 9435 1 19 . 1 1 116 116 ILE N N 113 125.200 125.200 124.950 0.250 17768 9436 1 19 . 1 1 116 116 ILE HA H 113 4.520 4.520 4.526 -0.006 17768 9437 1 19 . 1 1 116 116 ILE CA C 113 59.900 59.900 60.488 -0.588 17768 9438 1 19 . 1 1 116 116 ILE CB C 113 41.700 41.700 39.199 2.501 17768 9439 1 19 . 1 1 116 116 ILE H H 113 8.760 8.760 8.191 0.569 17768 9440 1 19 . 1 1 117 117 THR N N 114 119.000 119.000 119.488 -0.488 17768 9441 1 19 . 1 1 117 117 THR HA H 114 4.560 4.560 4.434 0.126 17768 9442 1 19 . 1 1 117 117 THR CA C 114 62.300 62.300 62.188 0.112 17768 9443 1 19 . 1 1 117 117 THR CB C 114 69.400 69.400 69.702 -0.302 17768 9444 1 19 . 1 1 117 117 THR H H 114 8.380 8.380 8.184 0.196 17768 9445 1 19 . 1 1 118 118 ASP N N 115 126.200 126.200 123.501 2.699 17768 9446 1 19 . 1 1 118 118 ASP HA H 115 4.650 4.650 4.733 -0.083 17768 9447 1 19 . 1 1 118 118 ASP CA C 115 54.500 54.500 53.216 1.284 17768 9448 1 19 . 1 1 118 118 ASP CB C 115 43.300 43.300 42.516 0.784 17768 9449 1 19 . 1 1 118 118 ASP H H 115 8.920 8.920 8.357 0.563 17768 9450 1 19 . 1 1 119 119 THR HA H 116 3.990 3.990 4.063 -0.073 17768 9451 1 19 . 1 1 119 119 THR CA C 116 64.800 64.800 64.924 -0.124 17768 9452 1 19 . 1 1 119 119 THR CB C 116 69.200 69.200 68.675 0.525 17768 9453 1 19 . 1 1 120 120 ASP N N 117 120.500 120.500 119.809 0.691 17768 9454 1 19 . 1 1 120 120 ASP CA C 117 54.800 54.800 54.209 0.591 17768 9455 1 19 . 1 1 120 120 ASP CB C 117 39.700 39.700 41.470 -1.770 17768 9456 1 19 . 1 1 120 120 ASP H H 117 8.360 8.360 7.947 0.413 17768 9457 1 19 . 1 1 121 121 GLY N N 118 108.600 108.600 109.788 -1.188 17768 9458 1 19 . 1 1 121 121 GLY CA C 118 45.800 45.800 45.095 0.705 17768 9459 1 19 . 1 1 121 121 GLY H H 118 8.310 8.310 8.133 0.177 17768 9460 1 19 . 1 1 122 122 VAL N N 119 118.600 118.600 120.422 -1.822 17768 9461 1 19 . 1 1 122 122 VAL HA H 119 4.200 4.200 4.146 0.054 17768 9462 1 19 . 1 1 122 122 VAL CA C 119 63.200 63.200 62.298 0.902 17768 9463 1 19 . 1 1 122 122 VAL CB C 119 36.000 36.000 32.324 3.676 17768 9464 1 19 . 1 1 122 122 VAL H H 119 8.500 8.500 7.752 0.748 17768 9465 1 19 . 1 1 123 123 THR N N 120 123.300 123.300 117.798 5.502 17768 9466 1 19 . 1 1 123 123 THR HA H 120 4.030 4.030 4.237 -0.207 17768 9467 1 19 . 1 1 123 123 THR CA C 120 64.800 64.800 62.322 2.478 17768 9468 1 19 . 1 1 123 123 THR CB C 120 68.400 68.400 69.674 -1.274 17768 9469 1 19 . 1 1 123 123 THR H H 120 9.700 9.700 8.109 1.591 17768 9470 1 19 . 1 1 124 124 LYS N N 121 125.500 125.500 124.453 1.047 17768 9471 1 19 . 1 1 124 124 LYS HA H 121 4.550 4.550 4.404 0.146 17768 9472 1 19 . 1 1 124 124 LYS CA C 121 54.300 54.300 55.731 -1.431 17768 9473 1 19 . 1 1 124 124 LYS H H 121 8.650 8.650 8.523 0.127 17768 9474 1 19 . 1 1 125 125 HIS N N 122 121.400 121.400 120.071 1.329 17768 9475 1 19 . 1 1 125 125 HIS HA H 122 5.080 5.080 5.338 -0.258 17768 9476 1 19 . 1 1 125 125 HIS CA C 122 51.600 51.600 53.134 -1.534 17768 9477 1 19 . 1 1 125 125 HIS CB C 122 31.600 31.600 33.153 -1.553 17768 9478 1 19 . 1 1 125 125 HIS H H 122 8.580 8.580 8.269 0.311 17768 9479 1 19 . 1 1 126 126 GLY N N 123 114.000 114.000 109.238 4.762 17768 9480 1 19 . 1 1 126 126 GLY CA C 123 44.200 44.200 44.046 0.154 17768 9481 1 19 . 1 1 126 126 GLY H H 123 10.010 10.010 8.781 1.229 17768 9482 1 19 . 1 1 127 127 ILE N N 124 124.000 124.000 124.800 -0.800 17768 9483 1 19 . 1 1 127 127 ILE HA H 124 4.480 4.480 4.225 0.255 17768 9484 1 19 . 1 1 127 127 ILE CA C 124 60.700 60.700 59.535 1.165 17768 9485 1 19 . 1 1 127 127 ILE CB C 124 41.100 41.100 38.606 2.494 17768 9486 1 19 . 1 1 127 127 ILE H H 124 8.740 8.740 8.447 0.293 17768 9487 1 19 . 1 1 128 128 ILE N N 125 126.200 126.200 130.354 -4.154 17768 9488 1 19 . 1 1 128 128 ILE HA H 125 4.780 4.780 4.382 0.398 17768 9489 1 19 . 1 1 128 128 ILE CA C 125 60.100 60.100 59.170 0.930 17768 9490 1 19 . 1 1 128 128 ILE CB C 125 41.800 41.800 38.780 3.020 17768 9491 1 19 . 1 1 128 128 ILE H H 125 8.640 8.640 8.656 -0.016 17768 9492 1 19 . 1 1 129 129 LYS N N 126 126.300 126.300 128.694 -2.394 17768 9493 1 19 . 1 1 129 129 LYS HA H 126 5.410 5.410 4.809 0.601 17768 9494 1 19 . 1 1 129 129 LYS CA C 126 55.600 55.600 54.738 0.862 17768 9495 1 19 . 1 1 129 129 LYS CB C 126 36.100 36.100 34.884 1.216 17768 9496 1 19 . 1 1 129 129 LYS H H 126 8.990 8.990 8.519 0.471 17768 9497 1 19 . 1 1 130 130 VAL N N 127 126.300 126.300 117.855 8.445 17768 9498 1 19 . 1 1 130 130 VAL HA H 127 4.560 4.560 4.680 -0.120 17768 9499 1 19 . 1 1 130 130 VAL CA C 127 61.100 61.100 59.460 1.640 17768 9500 1 19 . 1 1 130 130 VAL CB C 127 36.000 36.000 35.575 0.425 17768 9501 1 19 . 1 1 130 130 VAL H H 127 8.880 8.880 8.739 0.141 17768 9502 1 19 . 1 1 131 131 ARG N N 128 126.600 126.600 121.412 5.188 17768 9503 1 19 . 1 1 131 131 ARG HA H 128 4.960 4.960 4.221 0.739 17768 9504 1 19 . 1 1 131 131 ARG CA C 128 55.600 55.600 53.965 1.635 17768 9505 1 19 . 1 1 131 131 ARG CB C 128 32.600 32.600 34.220 -1.620 17768 9506 1 19 . 1 1 131 131 ARG H H 128 8.720 8.720 8.110 0.610 17768 9507 1 19 . 1 1 132 132 PHE N N 129 125.700 125.700 122.357 3.343 17768 9508 1 19 . 1 1 132 132 PHE HA H 129 5.610 5.610 5.650 -0.040 17768 9509 1 19 . 1 1 132 132 PHE CA C 129 56.600 56.600 55.921 0.679 17768 9510 1 19 . 1 1 132 132 PHE CB C 129 42.400 42.400 42.431 -0.030 17768 9511 1 19 . 1 1 132 132 PHE H H 129 9.720 9.720 7.822 1.898 17768 9512 1 19 . 1 1 133 133 THR N N 130 114.700 114.700 116.723 -2.023 17768 9513 1 19 . 1 1 133 133 THR HA H 130 5.070 5.070 5.190 -0.120 17768 9514 1 19 . 1 1 133 133 THR CA C 130 61.800 61.800 61.479 0.321 17768 9515 1 19 . 1 1 133 133 THR CB C 130 71.100 71.100 72.184 -1.084 17768 9516 1 19 . 1 1 133 133 THR H H 130 9.100 9.100 9.046 0.054 17768 9517 1 19 . 1 1 134 134 ILE N N 131 123.000 123.000 124.492 -1.492 17768 9518 1 19 . 1 1 134 134 ILE CA C 131 61.400 61.400 59.496 1.904 17768 9519 1 19 . 1 1 134 134 ILE H H 131 8.400 8.400 8.198 0.202 17768 9520 1 20 . 1 1 6 6 TRP HA H 3 4.240 4.240 4.766 -0.526 17768 9521 1 20 . 1 1 6 6 TRP CB C 3 29.900 29.900 32.045 -2.145 17768 9522 1 20 . 1 1 8 8 LEU CA C 5 57.800 57.800 57.992 -0.192 17768 9523 1 20 . 1 1 8 8 LEU CB C 5 39.700 39.700 41.766 -2.066 17768 9524 1 20 . 1 1 9 9 ALA N N 6 122.500 122.500 120.622 1.878 17768 9525 1 20 . 1 1 9 9 ALA HA H 6 2.980 2.980 4.427 -1.447 17768 9526 1 20 . 1 1 9 9 ALA CA C 6 54.700 54.700 55.155 -0.455 17768 9527 1 20 . 1 1 9 9 ALA CB C 6 18.800 18.800 17.801 0.999 17768 9528 1 20 . 1 1 9 9 ALA H H 6 8.150 8.150 8.356 -0.206 17768 9529 1 20 . 1 1 10 10 SER N N 7 112.300 112.300 114.489 -2.189 17768 9530 1 20 . 1 1 10 10 SER HA H 7 3.660 3.660 4.059 -0.399 17768 9531 1 20 . 1 1 10 10 SER CA C 7 62.300 62.300 61.361 0.939 17768 9532 1 20 . 1 1 10 10 SER H H 7 7.910 7.910 8.057 -0.147 17768 9533 1 20 . 1 1 11 11 ARG N N 8 122.300 122.300 120.077 2.223 17768 9534 1 20 . 1 1 11 11 ARG HA H 8 3.950 3.950 4.032 -0.082 17768 9535 1 20 . 1 1 11 11 ARG CA C 8 58.600 58.600 57.781 0.819 17768 9536 1 20 . 1 1 11 11 ARG CB C 8 29.800 29.800 29.997 -0.198 17768 9537 1 20 . 1 1 11 11 ARG H H 8 7.390 7.390 8.313 -0.923 17768 9538 1 20 . 1 1 12 12 ALA N N 9 121.500 121.500 122.299 -0.799 17768 9539 1 20 . 1 1 12 12 ALA HA H 9 3.870 3.870 3.801 0.069 17768 9540 1 20 . 1 1 12 12 ALA CA C 9 55.000 55.000 54.397 0.603 17768 9541 1 20 . 1 1 12 12 ALA CB C 9 19.200 19.200 17.371 1.829 17768 9542 1 20 . 1 1 12 12 ALA H H 9 7.720 7.720 7.512 0.208 17768 9543 1 20 . 1 1 13 13 LEU N N 10 119.000 119.000 117.710 1.290 17768 9544 1 20 . 1 1 13 13 LEU HA H 10 2.910 2.910 4.034 -1.124 17768 9545 1 20 . 1 1 13 13 LEU CA C 10 57.600 57.600 57.677 -0.077 17768 9546 1 20 . 1 1 13 13 LEU CB C 10 40.000 40.000 40.560 -0.560 17768 9547 1 20 . 1 1 13 13 LEU H H 10 7.940 7.940 7.385 0.555 17768 9548 1 20 . 1 1 14 14 GLN N N 11 119.300 119.300 119.277 0.023 17768 9549 1 20 . 1 1 14 14 GLN HA H 11 3.350 3.350 3.974 -0.624 17768 9550 1 20 . 1 1 14 14 GLN CA C 11 60.700 60.700 58.299 2.401 17768 9551 1 20 . 1 1 14 14 GLN CB C 11 28.000 28.000 28.195 -0.195 17768 9552 1 20 . 1 1 14 14 GLN H H 11 7.390 7.390 8.256 -0.866 17768 9553 1 20 . 1 1 15 15 LYS N N 12 116.200 116.200 120.892 -4.692 17768 9554 1 20 . 1 1 15 15 LYS HA H 12 3.620 3.620 4.093 -0.473 17768 9555 1 20 . 1 1 15 15 LYS CA C 12 58.300 58.300 58.773 -0.473 17768 9556 1 20 . 1 1 15 15 LYS CB C 12 31.800 31.800 32.056 -0.257 17768 9557 1 20 . 1 1 15 15 LYS H H 12 7.470 7.470 7.597 -0.127 17768 9558 1 20 . 1 1 16 16 ALA N N 13 121.700 121.700 122.166 -0.466 17768 9559 1 20 . 1 1 16 16 ALA HA H 13 4.170 4.170 4.212 -0.042 17768 9560 1 20 . 1 1 16 16 ALA CA C 13 55.400 55.400 55.194 0.206 17768 9561 1 20 . 1 1 16 16 ALA CB C 13 19.600 19.600 18.451 1.149 17768 9562 1 20 . 1 1 16 16 ALA H H 13 8.560 8.560 7.813 0.747 17768 9563 1 20 . 1 1 17 17 THR N N 14 108.700 108.700 113.186 -4.486 17768 9564 1 20 . 1 1 17 17 THR HA H 14 3.650 3.650 3.958 -0.308 17768 9565 1 20 . 1 1 17 17 THR CA C 14 66.500 66.500 66.092 0.408 17768 9566 1 20 . 1 1 17 17 THR CB C 14 69.300 69.300 68.849 0.451 17768 9567 1 20 . 1 1 17 17 THR H H 14 8.210 8.210 8.297 -0.087 17768 9568 1 20 . 1 1 18 18 VAL N N 15 122.600 122.600 121.681 0.919 17768 9569 1 20 . 1 1 18 18 VAL HA H 15 3.400 3.400 3.725 -0.325 17768 9570 1 20 . 1 1 18 18 VAL CA C 15 68.400 68.400 66.440 1.960 17768 9571 1 20 . 1 1 18 18 VAL CB C 15 31.500 31.500 31.672 -0.172 17768 9572 1 20 . 1 1 18 18 VAL H H 15 7.570 7.570 8.178 -0.608 17768 9573 1 20 . 1 1 19 19 GLU N N 16 117.400 117.400 120.518 -3.118 17768 9574 1 20 . 1 1 19 19 GLU HA H 16 4.170 4.170 4.070 0.100 17768 9575 1 20 . 1 1 19 19 GLU CA C 16 59.700 59.700 59.947 -0.247 17768 9576 1 20 . 1 1 19 19 GLU CB C 16 29.200 29.200 29.406 -0.206 17768 9577 1 20 . 1 1 19 19 GLU H H 16 7.560 7.560 8.273 -0.713 17768 9578 1 20 . 1 1 20 20 ASN N N 17 120.900 120.900 119.173 1.727 17768 9579 1 20 . 1 1 20 20 ASN HA H 17 4.230 4.230 4.624 -0.394 17768 9580 1 20 . 1 1 20 20 ASN CA C 17 57.200 57.200 56.071 1.129 17768 9581 1 20 . 1 1 20 20 ASN CB C 17 37.900 37.900 38.023 -0.122 17768 9582 1 20 . 1 1 20 20 ASN H H 17 8.150 8.150 8.428 -0.278 17768 9583 1 20 . 1 1 21 21 LEU N N 18 119.500 119.500 120.411 -0.911 17768 9584 1 20 . 1 1 21 21 LEU HA H 18 3.920 3.920 4.106 -0.186 17768 9585 1 20 . 1 1 21 21 LEU CA C 18 60.100 60.100 58.264 1.837 17768 9586 1 20 . 1 1 21 21 LEU CB C 18 42.600 42.600 41.951 0.649 17768 9587 1 20 . 1 1 21 21 LEU H H 18 8.500 8.500 8.352 0.148 17768 9588 1 20 . 1 1 22 22 GLU N N 19 112.100 112.100 115.682 -3.582 17768 9589 1 20 . 1 1 22 22 GLU HA H 19 4.600 4.600 4.159 0.441 17768 9590 1 20 . 1 1 22 22 GLU CA C 19 58.700 58.700 58.328 0.372 17768 9591 1 20 . 1 1 22 22 GLU CB C 19 30.200 30.200 29.753 0.447 17768 9592 1 20 . 1 1 22 22 GLU H H 19 8.450 8.450 8.266 0.184 17768 9593 1 20 . 1 1 23 23 SER N N 20 110.300 110.300 115.000 -4.700 17768 9594 1 20 . 1 1 23 23 SER HA H 20 4.490 4.490 4.490 0.000 17768 9595 1 20 . 1 1 23 23 SER CA C 20 58.600 58.600 60.018 -1.418 17768 9596 1 20 . 1 1 23 23 SER H H 20 7.570 7.570 7.786 -0.216 17768 9597 1 20 . 1 1 24 24 TYR N N 21 125.300 125.300 125.355 -0.055 17768 9598 1 20 . 1 1 24 24 TYR HA H 21 4.580 4.580 3.950 0.630 17768 9599 1 20 . 1 1 24 24 TYR CA C 21 57.700 57.700 56.487 1.213 17768 9600 1 20 . 1 1 24 24 TYR CB C 21 37.400 37.400 37.737 -0.337 17768 9601 1 20 . 1 1 24 24 TYR H H 21 7.560 7.560 7.920 -0.360 17768 9602 1 20 . 1 1 25 25 GLN N N 22 130.000 130.000 127.764 2.236 17768 9603 1 20 . 1 1 25 25 GLN HA H 22 3.850 3.850 3.802 0.048 17768 9604 1 20 . 1 1 25 25 GLN CA C 22 60.800 60.800 59.968 0.832 17768 9605 1 20 . 1 1 25 25 GLN CB C 22 26.300 26.300 25.882 0.418 17768 9606 1 20 . 1 1 25 25 GLN H H 22 8.710 8.710 8.092 0.618 17768 9607 1 20 . 1 1 26 26 PRO HA H 23 4.010 4.010 4.400 -0.390 17768 9608 1 20 . 1 1 27 27 LEU N N 24 112.400 112.400 114.891 -2.491 17768 9609 1 20 . 1 1 27 27 LEU HA H 24 4.210 4.210 4.560 -0.350 17768 9610 1 20 . 1 1 27 27 LEU CA C 24 57.300 57.300 57.233 0.067 17768 9611 1 20 . 1 1 27 27 LEU CB C 24 43.100 43.100 41.623 1.477 17768 9612 1 20 . 1 1 27 27 LEU H H 24 6.720 6.720 7.828 -1.108 17768 9613 1 20 . 1 1 28 28 MET N N 25 116.900 116.900 118.476 -1.576 17768 9614 1 20 . 1 1 28 28 MET HA H 25 4.510 4.510 4.343 0.167 17768 9615 1 20 . 1 1 28 28 MET CA C 25 55.900 55.900 56.683 -0.783 17768 9616 1 20 . 1 1 28 28 MET CB C 25 29.100 29.100 31.075 -1.975 17768 9617 1 20 . 1 1 28 28 MET H H 25 7.620 7.620 7.554 0.066 17768 9618 1 20 . 1 1 29 29 GLU N N 26 116.100 116.100 117.379 -1.279 17768 9619 1 20 . 1 1 29 29 GLU HA H 26 4.140 4.140 4.152 -0.012 17768 9620 1 20 . 1 1 29 29 GLU CA C 26 58.400 58.400 58.118 0.282 17768 9621 1 20 . 1 1 29 29 GLU CB C 26 30.300 30.300 29.733 0.567 17768 9622 1 20 . 1 1 29 29 GLU H H 26 8.060 8.060 8.115 -0.055 17768 9623 1 20 . 1 1 30 30 MET N N 27 115.100 115.100 117.916 -2.816 17768 9624 1 20 . 1 1 30 30 MET HA H 27 4.450 4.450 4.561 -0.111 17768 9625 1 20 . 1 1 30 30 MET CA C 27 57.000 57.000 55.711 1.289 17768 9626 1 20 . 1 1 30 30 MET CB C 27 36.500 36.500 34.687 1.813 17768 9627 1 20 . 1 1 30 30 MET H H 27 7.920 7.920 7.464 0.456 17768 9628 1 20 . 1 1 31 31 VAL N N 28 107.100 107.100 113.271 -6.171 17768 9629 1 20 . 1 1 31 31 VAL HA H 28 4.710 4.710 4.549 0.161 17768 9630 1 20 . 1 1 31 31 VAL CA C 28 58.600 58.600 60.299 -1.699 17768 9631 1 20 . 1 1 31 31 VAL CB C 28 36.500 36.500 33.669 2.831 17768 9632 1 20 . 1 1 31 31 VAL H H 28 7.180 7.180 7.971 -0.791 17768 9633 1 20 . 1 1 32 32 ASN N N 29 115.300 115.300 121.806 -6.506 17768 9634 1 20 . 1 1 32 32 ASN HA H 29 4.700 4.700 4.917 -0.217 17768 9635 1 20 . 1 1 32 32 ASN CA C 29 55.800 55.800 54.192 1.608 17768 9636 1 20 . 1 1 32 32 ASN CB C 29 40.400 40.400 39.706 0.694 17768 9637 1 20 . 1 1 32 32 ASN H H 29 8.670 8.670 9.050 -0.380 17768 9638 1 20 . 1 1 33 33 GLN N N 30 108.900 108.900 119.023 -10.123 17768 9639 1 20 . 1 1 33 33 GLN HA H 30 4.620 4.620 4.605 0.015 17768 9640 1 20 . 1 1 33 33 GLN CA C 30 55.600 55.600 55.074 0.526 17768 9641 1 20 . 1 1 33 33 GLN CB C 30 30.400 30.400 28.133 2.267 17768 9642 1 20 . 1 1 33 33 GLN H H 30 7.190 7.190 8.586 -1.396 17768 9643 1 20 . 1 1 34 34 VAL N N 31 122.000 122.000 120.904 1.096 17768 9644 1 20 . 1 1 34 34 VAL HA H 31 4.910 4.910 5.143 -0.233 17768 9645 1 20 . 1 1 34 34 VAL CA C 31 62.600 62.600 62.092 0.508 17768 9646 1 20 . 1 1 34 34 VAL CB C 31 33.800 33.800 32.607 1.193 17768 9647 1 20 . 1 1 34 34 VAL H H 31 8.860 8.860 7.387 1.473 17768 9648 1 20 . 1 1 35 35 THR N N 32 119.200 119.200 123.181 -3.981 17768 9649 1 20 . 1 1 35 35 THR HA H 32 4.900 4.900 4.780 0.120 17768 9650 1 20 . 1 1 35 35 THR CA C 32 59.100 59.100 59.914 -0.814 17768 9651 1 20 . 1 1 35 35 THR CB C 32 70.100 70.100 71.085 -0.985 17768 9652 1 20 . 1 1 35 35 THR H H 32 8.910 8.910 9.005 -0.095 17768 9653 1 20 . 1 1 36 36 GLU H H 33 8.200 8.200 9.019 -0.819 17768 9654 1 20 . 1 1 38 38 PRO HA H 35 4.120 4.120 4.499 -0.379 17768 9655 1 20 . 1 1 39 39 GLY N N 36 111.100 111.100 111.503 -0.403 17768 9656 1 20 . 1 1 39 39 GLY CA C 36 44.700 44.700 45.714 -1.014 17768 9657 1 20 . 1 1 39 39 GLY H H 36 8.570 8.570 8.675 -0.105 17768 9658 1 20 . 1 1 40 40 LYS HA H 37 3.820 3.820 4.443 -0.623 17768 9659 1 20 . 1 1 40 40 LYS CA C 37 58.800 58.800 58.022 0.778 17768 9660 1 20 . 1 1 40 40 LYS CB C 37 32.600 32.600 32.556 0.044 17768 9661 1 20 . 1 1 40 40 LYS H H 37 7.070 7.070 7.561 -0.491 17768 9662 1 20 . 1 1 41 41 ASP N N 38 116.100 116.100 117.293 -1.193 17768 9663 1 20 . 1 1 41 41 ASP HA H 38 4.570 4.570 4.720 -0.150 17768 9664 1 20 . 1 1 41 41 ASP CA C 38 53.500 53.500 52.770 0.730 17768 9665 1 20 . 1 1 41 41 ASP CB C 38 40.800 40.800 40.565 0.235 17768 9666 1 20 . 1 1 41 41 ASP H H 38 8.250 8.250 8.275 -0.025 17768 9667 1 20 . 1 1 42 42 ASP N N 39 123.300 123.300 120.757 2.543 17768 9668 1 20 . 1 1 42 42 ASP HA H 39 4.450 4.450 4.747 -0.297 17768 9669 1 20 . 1 1 42 42 ASP CA C 39 53.500 53.500 51.899 1.601 17768 9670 1 20 . 1 1 42 42 ASP CB C 39 39.300 39.300 41.028 -1.728 17768 9671 1 20 . 1 1 42 42 ASP H H 39 7.070 7.070 7.159 -0.089 17768 9672 1 20 . 1 1 43 43 PRO HA H 40 4.300 4.300 4.168 0.132 17768 9673 1 20 . 1 1 43 43 PRO CA C 40 62.500 62.500 62.617 -0.117 17768 9674 1 20 . 1 1 43 43 PRO CB C 40 32.100 32.100 32.348 -0.248 17768 9675 1 20 . 1 1 44 44 TYR N N 41 122.700 122.700 119.892 2.808 17768 9676 1 20 . 1 1 44 44 TYR HA H 41 4.600 4.600 4.717 -0.117 17768 9677 1 20 . 1 1 44 44 TYR CA C 41 55.100 55.100 57.108 -2.009 17768 9678 1 20 . 1 1 44 44 TYR CB C 41 37.500 37.500 38.301 -0.801 17768 9679 1 20 . 1 1 44 44 TYR H H 41 8.200 8.200 8.163 0.037 17768 9680 1 20 . 1 1 45 45 PRO HA H 42 5.600 5.600 5.206 0.394 17768 9681 1 20 . 1 1 45 45 PRO CA C 42 62.500 62.500 62.355 0.145 17768 9682 1 20 . 1 1 45 45 PRO CB C 42 36.100 36.100 33.148 2.952 17768 9683 1 20 . 1 1 46 46 TYR N N 43 113.000 113.000 116.348 -3.348 17768 9684 1 20 . 1 1 46 46 TYR HA H 43 5.160 5.160 4.840 0.320 17768 9685 1 20 . 1 1 46 46 TYR CA C 43 57.700 57.700 57.763 -0.063 17768 9686 1 20 . 1 1 46 46 TYR CB C 43 40.900 40.900 39.909 0.991 17768 9687 1 20 . 1 1 46 46 TYR H H 43 8.640 8.640 8.746 -0.106 17768 9688 1 20 . 1 1 47 47 VAL N N 44 118.300 118.300 120.345 -2.045 17768 9689 1 20 . 1 1 47 47 VAL HA H 44 5.500 5.500 5.024 0.476 17768 9690 1 20 . 1 1 47 47 VAL CA C 44 60.800 60.800 60.928 -0.128 17768 9691 1 20 . 1 1 47 47 VAL CB C 44 35.300 35.300 35.376 -0.076 17768 9692 1 20 . 1 1 47 47 VAL H H 44 8.210 8.210 8.211 -0.001 17768 9693 1 20 . 1 1 48 48 VAL N N 45 127.100 127.100 121.323 5.777 17768 9694 1 20 . 1 1 48 48 VAL HA H 45 5.510 5.510 5.444 0.066 17768 9695 1 20 . 1 1 48 48 VAL CA C 45 59.700 59.700 58.732 0.968 17768 9696 1 20 . 1 1 48 48 VAL CB C 45 35.300 35.300 35.575 -0.276 17768 9697 1 20 . 1 1 48 48 VAL H H 45 9.960 9.960 8.921 1.039 17768 9698 1 20 . 1 1 49 49 ILE N N 46 126.500 126.500 122.431 4.069 17768 9699 1 20 . 1 1 49 49 ILE HA H 46 3.990 3.990 4.764 -0.774 17768 9700 1 20 . 1 1 49 49 ILE CA C 46 60.900 60.900 61.511 -0.611 17768 9701 1 20 . 1 1 49 49 ILE CB C 46 38.200 38.200 38.395 -0.195 17768 9702 1 20 . 1 1 49 49 ILE H H 46 8.160 8.160 8.042 0.118 17768 9703 1 20 . 1 1 50 50 GLY N N 47 116.200 116.200 113.930 2.270 17768 9704 1 20 . 1 1 50 50 GLY CA C 47 44.900 44.900 45.351 -0.451 17768 9705 1 20 . 1 1 50 50 GLY H H 47 8.100 8.100 8.891 -0.791 17768 9706 1 20 . 1 1 51 51 ASP N N 48 118.000 118.000 118.328 -0.328 17768 9707 1 20 . 1 1 51 51 ASP HA H 48 4.490 4.490 4.822 -0.332 17768 9708 1 20 . 1 1 51 51 ASP CA C 48 54.900 54.900 53.166 1.734 17768 9709 1 20 . 1 1 51 51 ASP CB C 48 42.500 42.500 43.752 -1.252 17768 9710 1 20 . 1 1 51 51 ASP H H 48 8.150 8.150 8.361 -0.211 17768 9711 1 20 . 1 1 52 52 GLN N N 49 118.000 118.000 121.743 -3.743 17768 9712 1 20 . 1 1 52 52 GLN HA H 49 4.910 4.910 4.514 0.396 17768 9713 1 20 . 1 1 52 52 GLN CA C 49 55.000 55.000 54.956 0.044 17768 9714 1 20 . 1 1 52 52 GLN CB C 49 31.100 31.100 30.582 0.518 17768 9715 1 20 . 1 1 52 52 GLN H H 49 8.400 8.400 8.537 -0.137 17768 9716 1 20 . 1 1 53 53 SER N N 50 115.900 115.900 121.386 -5.486 17768 9717 1 20 . 1 1 53 53 SER CA C 50 58.200 58.200 58.749 -0.549 17768 9718 1 20 . 1 1 53 53 SER CB C 50 64.700 64.700 62.367 2.333 17768 9719 1 20 . 1 1 53 53 SER H H 50 8.770 8.770 8.707 0.063 17768 9720 1 20 . 1 1 56 56 PRO HA H 53 4.300 4.300 4.307 -0.007 17768 9721 1 20 . 1 1 57 57 PHE N N 54 126.200 126.200 121.826 4.374 17768 9722 1 20 . 1 1 57 57 PHE HA H 54 4.860 4.860 4.893 -0.033 17768 9723 1 20 . 1 1 57 57 PHE CA C 54 53.100 53.100 56.317 -3.217 17768 9724 1 20 . 1 1 57 57 PHE CB C 54 40.400 40.400 39.938 0.462 17768 9725 1 20 . 1 1 57 57 PHE H H 54 8.620 8.620 7.591 1.029 17768 9726 1 20 . 1 1 59 59 THR HA H 56 4.910 4.910 4.607 0.303 17768 9727 1 20 . 1 1 60 60 LYS N N 57 123.900 123.900 122.704 1.196 17768 9728 1 20 . 1 1 60 60 LYS HA H 57 4.670 4.670 4.088 0.582 17768 9729 1 20 . 1 1 60 60 LYS CA C 57 56.900 56.900 56.700 0.200 17768 9730 1 20 . 1 1 60 60 LYS CB C 57 31.400 31.400 31.482 -0.082 17768 9731 1 20 . 1 1 60 60 LYS H H 57 8.760 8.760 8.752 0.008 17768 9732 1 20 . 1 1 61 61 SER N N 58 113.900 113.900 114.668 -0.768 17768 9733 1 20 . 1 1 61 61 SER HA H 58 4.690 4.690 4.193 0.497 17768 9734 1 20 . 1 1 61 61 SER CA C 58 55.000 55.000 57.302 -2.302 17768 9735 1 20 . 1 1 61 61 SER CB C 58 63.000 63.000 62.409 0.591 17768 9736 1 20 . 1 1 61 61 SER H H 58 8.400 8.400 8.452 -0.052 17768 9737 1 20 . 1 1 66 66 ASN N N 63 117.100 117.100 118.005 -0.905 17768 9738 1 20 . 1 1 66 66 ASN HA H 63 5.660 5.660 5.061 0.599 17768 9739 1 20 . 1 1 66 66 ASN CA C 63 53.100 53.100 52.096 1.004 17768 9740 1 20 . 1 1 66 66 ASN CB C 63 41.400 41.400 40.807 0.593 17768 9741 1 20 . 1 1 66 66 ASN H H 63 8.260 8.260 7.884 0.376 17768 9742 1 20 . 1 1 67 67 ILE N N 64 120.300 120.300 123.961 -3.661 17768 9743 1 20 . 1 1 67 67 ILE HA H 64 4.620 4.620 4.431 0.189 17768 9744 1 20 . 1 1 67 67 ILE CA C 64 61.300 61.300 59.775 1.526 17768 9745 1 20 . 1 1 67 67 ILE CB C 64 43.200 43.200 38.710 4.490 17768 9746 1 20 . 1 1 67 67 ILE H H 64 8.910 8.910 8.814 0.096 17768 9747 1 20 . 1 1 68 68 THR N N 65 124.100 124.100 119.893 4.207 17768 9748 1 20 . 1 1 68 68 THR HA H 65 5.490 5.490 4.822 0.668 17768 9749 1 20 . 1 1 68 68 THR CA C 65 61.900 61.900 60.725 1.175 17768 9750 1 20 . 1 1 68 68 THR CB C 65 70.200 70.200 70.499 -0.299 17768 9751 1 20 . 1 1 68 68 THR H H 65 8.940 8.940 8.368 0.572 17768 9752 1 20 . 1 1 69 69 MET N N 66 126.700 126.700 122.529 4.171 17768 9753 1 20 . 1 1 69 69 MET HA H 66 5.050 5.050 5.140 -0.090 17768 9754 1 20 . 1 1 69 69 MET CA C 66 55.100 55.100 54.498 0.602 17768 9755 1 20 . 1 1 69 69 MET CB C 66 38.100 38.100 37.495 0.605 17768 9756 1 20 . 1 1 69 69 MET H H 66 9.200 9.200 8.912 0.288 17768 9757 1 20 . 1 1 70 70 ASP N N 67 123.500 123.500 120.602 2.898 17768 9758 1 20 . 1 1 70 70 ASP HA H 67 5.410 5.410 5.038 0.372 17768 9759 1 20 . 1 1 70 70 ASP CA C 67 53.000 53.000 52.897 0.103 17768 9760 1 20 . 1 1 70 70 ASP CB C 67 43.500 43.500 45.699 -2.199 17768 9761 1 20 . 1 1 70 70 ASP H H 67 7.720 7.720 8.034 -0.314 17768 9762 1 20 . 1 1 71 71 PHE N N 68 116.900 116.900 119.821 -2.921 17768 9763 1 20 . 1 1 71 71 PHE HA H 68 4.830 4.830 5.478 -0.648 17768 9764 1 20 . 1 1 71 71 PHE CA C 68 57.000 57.000 54.519 2.481 17768 9765 1 20 . 1 1 71 71 PHE CB C 68 43.000 43.000 40.665 2.335 17768 9766 1 20 . 1 1 71 71 PHE H H 68 9.130 9.130 8.380 0.750 17768 9767 1 20 . 1 1 72 72 HIS N N 69 120.400 120.400 121.690 -1.290 17768 9768 1 20 . 1 1 72 72 HIS HA H 69 5.430 5.430 4.970 0.460 17768 9769 1 20 . 1 1 72 72 HIS CA C 69 55.200 55.200 54.494 0.706 17768 9770 1 20 . 1 1 72 72 HIS CB C 69 35.100 35.100 31.578 3.522 17768 9771 1 20 . 1 1 72 72 HIS H H 69 9.350 9.350 9.440 -0.090 17768 9772 1 20 . 1 1 73 73 VAL N N 70 124.900 124.900 123.630 1.270 17768 9773 1 20 . 1 1 73 73 VAL HA H 70 4.440 4.440 4.559 -0.119 17768 9774 1 20 . 1 1 73 73 VAL CA C 70 62.000 62.000 59.990 2.010 17768 9775 1 20 . 1 1 73 73 VAL CB C 70 34.300 34.300 33.875 0.425 17768 9776 1 20 . 1 1 73 73 VAL H H 70 9.610 9.610 8.710 0.900 17768 9777 1 20 . 1 1 74 74 TRP N N 71 129.500 129.500 127.577 1.923 17768 9778 1 20 . 1 1 74 74 TRP HA H 71 4.940 4.940 5.073 -0.133 17768 9779 1 20 . 1 1 74 74 TRP CA C 71 55.800 55.800 55.258 0.542 17768 9780 1 20 . 1 1 74 74 TRP CB C 71 31.000 31.000 33.404 -2.404 17768 9781 1 20 . 1 1 74 74 TRP H H 71 8.790 8.790 9.213 -0.423 17768 9782 1 20 . 1 1 75 75 GLY CA C 72 44.400 44.400 45.298 -0.898 17768 9783 1 20 . 1 1 76 76 GLY N N 73 105.500 105.500 112.567 -7.067 17768 9784 1 20 . 1 1 76 76 GLY CA C 73 44.800 44.800 44.956 -0.156 17768 9785 1 20 . 1 1 76 76 GLY H H 73 8.710 8.710 8.794 -0.084 17768 9786 1 20 . 1 1 77 77 THR N N 74 114.200 114.200 116.214 -2.014 17768 9787 1 20 . 1 1 77 77 THR HA H 74 4.460 4.460 4.547 -0.087 17768 9788 1 20 . 1 1 77 77 THR CA C 74 62.700 62.700 63.025 -0.325 17768 9789 1 20 . 1 1 77 77 THR CB C 74 70.000 70.000 70.630 -0.631 17768 9790 1 20 . 1 1 77 77 THR H H 74 9.010 9.010 7.788 1.222 17768 9791 1 20 . 1 1 78 78 THR N N 75 110.800 110.800 116.463 -5.663 17768 9792 1 20 . 1 1 78 78 THR CA C 75 59.100 59.100 61.423 -2.323 17768 9793 1 20 . 1 1 78 78 THR H H 75 7.960 7.960 7.535 0.425 17768 9794 1 20 . 1 1 79 79 ARG CA C 76 60.300 60.300 59.155 1.145 17768 9795 1 20 . 1 1 79 79 ARG CB C 76 29.600 29.600 29.687 -0.087 17768 9796 1 20 . 1 1 80 80 ALA N N 77 120.500 120.500 120.697 -0.197 17768 9797 1 20 . 1 1 80 80 ALA HA H 77 4.020 4.020 4.198 -0.178 17768 9798 1 20 . 1 1 80 80 ALA CA C 77 55.400 55.400 54.505 0.895 17768 9799 1 20 . 1 1 80 80 ALA CB C 77 18.700 18.700 18.081 0.619 17768 9800 1 20 . 1 1 80 80 ALA H H 77 8.290 8.290 8.288 0.002 17768 9801 1 20 . 1 1 81 81 GLU N N 78 118.800 118.800 119.108 -0.308 17768 9802 1 20 . 1 1 81 81 GLU HA H 78 4.040 4.040 4.024 0.016 17768 9803 1 20 . 1 1 81 81 GLU CA C 78 59.700 59.700 59.237 0.463 17768 9804 1 20 . 1 1 81 81 GLU CB C 78 30.500 30.500 29.557 0.943 17768 9805 1 20 . 1 1 81 81 GLU H H 78 7.930 7.930 7.924 0.006 17768 9806 1 20 . 1 1 82 82 ALA N N 79 119.700 119.700 120.179 -0.479 17768 9807 1 20 . 1 1 82 82 ALA HA H 79 3.880 3.880 4.050 -0.170 17768 9808 1 20 . 1 1 82 82 ALA CA C 79 55.500 55.500 55.053 0.447 17768 9809 1 20 . 1 1 82 82 ALA CB C 79 18.400 18.400 18.256 0.144 17768 9810 1 20 . 1 1 82 82 ALA H H 79 7.470 7.470 7.974 -0.504 17768 9811 1 20 . 1 1 83 83 GLN N N 80 120.700 120.700 117.471 3.229 17768 9812 1 20 . 1 1 83 83 GLN HA H 80 3.830 3.830 4.036 -0.206 17768 9813 1 20 . 1 1 83 83 GLN CA C 80 59.200 59.200 58.741 0.459 17768 9814 1 20 . 1 1 83 83 GLN CB C 80 28.700 28.700 28.297 0.403 17768 9815 1 20 . 1 1 83 83 GLN H H 80 8.690 8.690 7.690 1.000 17768 9816 1 20 . 1 1 84 84 ASP N N 81 123.100 123.100 121.655 1.445 17768 9817 1 20 . 1 1 84 84 ASP HA H 81 4.370 4.370 4.452 -0.082 17768 9818 1 20 . 1 1 84 84 ASP CA C 81 58.500 58.500 57.687 0.813 17768 9819 1 20 . 1 1 84 84 ASP CB C 81 40.300 40.300 40.883 -0.583 17768 9820 1 20 . 1 1 84 84 ASP H H 81 8.480 8.480 7.755 0.725 17768 9821 1 20 . 1 1 85 85 ILE N N 82 119.300 119.300 116.982 2.318 17768 9822 1 20 . 1 1 85 85 ILE HA H 82 3.540 3.540 3.781 -0.241 17768 9823 1 20 . 1 1 85 85 ILE CA C 82 66.700 66.700 65.052 1.648 17768 9824 1 20 . 1 1 85 85 ILE CB C 82 38.500 38.500 37.694 0.806 17768 9825 1 20 . 1 1 85 85 ILE H H 82 8.340 8.340 8.515 -0.175 17768 9826 1 20 . 1 1 86 86 SER N N 83 114.800 114.800 116.502 -1.702 17768 9827 1 20 . 1 1 86 86 SER HA H 83 4.560 4.560 4.100 0.460 17768 9828 1 20 . 1 1 86 86 SER CA C 83 63.500 63.500 62.008 1.492 17768 9829 1 20 . 1 1 86 86 SER H H 83 7.880 7.880 7.928 -0.048 17768 9830 1 20 . 1 1 87 87 SER N N 84 117.400 117.400 118.155 -0.755 17768 9831 1 20 . 1 1 87 87 SER HA H 84 4.400 4.400 4.117 0.283 17768 9832 1 20 . 1 1 87 87 SER CA C 84 58.100 58.100 62.317 -4.217 17768 9833 1 20 . 1 1 87 87 SER H H 84 8.320 8.320 8.069 0.251 17768 9834 1 20 . 1 1 88 88 ARG N N 85 121.100 121.100 123.036 -1.936 17768 9835 1 20 . 1 1 88 88 ARG HA H 85 4.090 4.090 4.228 -0.138 17768 9836 1 20 . 1 1 88 88 ARG CA C 85 58.700 58.700 59.361 -0.660 17768 9837 1 20 . 1 1 88 88 ARG H H 85 7.780 7.780 8.198 -0.418 17768 9838 1 20 . 1 1 89 89 VAL N N 86 121.200 121.200 119.927 1.273 17768 9839 1 20 . 1 1 89 89 VAL HA H 86 3.360 3.360 3.721 -0.361 17768 9840 1 20 . 1 1 89 89 VAL CA C 86 67.500 67.500 66.061 1.438 17768 9841 1 20 . 1 1 89 89 VAL CB C 86 31.000 31.000 31.939 -0.939 17768 9842 1 20 . 1 1 89 89 VAL H H 86 8.190 8.190 8.071 0.119 17768 9843 1 20 . 1 1 90 90 LEU N N 87 117.500 117.500 118.019 -0.519 17768 9844 1 20 . 1 1 90 90 LEU HA H 87 3.690 3.690 4.009 -0.319 17768 9845 1 20 . 1 1 90 90 LEU CA C 87 58.300 58.300 58.008 0.292 17768 9846 1 20 . 1 1 90 90 LEU CB C 87 41.300 41.300 40.227 1.073 17768 9847 1 20 . 1 1 90 90 LEU H H 87 7.330 7.330 8.466 -1.136 17768 9848 1 20 . 1 1 91 91 GLU N N 88 118.500 118.500 120.354 -1.854 17768 9849 1 20 . 1 1 91 91 GLU HA H 88 3.620 3.620 3.821 -0.201 17768 9850 1 20 . 1 1 91 91 GLU CA C 88 59.100 59.100 59.085 0.015 17768 9851 1 20 . 1 1 91 91 GLU CB C 88 30.600 30.600 29.599 1.001 17768 9852 1 20 . 1 1 91 91 GLU H H 88 7.810 7.810 7.834 -0.024 17768 9853 1 20 . 1 1 92 92 ALA N N 89 121.800 121.800 121.200 0.600 17768 9854 1 20 . 1 1 92 92 ALA HA H 89 3.060 3.060 3.388 -0.328 17768 9855 1 20 . 1 1 92 92 ALA CA C 89 54.400 54.400 54.651 -0.251 17768 9856 1 20 . 1 1 92 92 ALA CB C 89 20.200 20.200 18.281 1.919 17768 9857 1 20 . 1 1 92 92 ALA H H 89 7.820 7.820 7.377 0.443 17768 9858 1 20 . 1 1 93 93 LEU N N 90 113.600 113.600 116.125 -2.525 17768 9859 1 20 . 1 1 93 93 LEU HA H 90 4.020 4.020 3.926 0.094 17768 9860 1 20 . 1 1 93 93 LEU CA C 90 57.200 57.200 57.559 -0.360 17768 9861 1 20 . 1 1 93 93 LEU CB C 90 43.700 43.700 42.118 1.582 17768 9862 1 20 . 1 1 93 93 LEU H H 90 7.570 7.570 7.807 -0.237 17768 9863 1 20 . 1 1 94 94 THR N N 91 102.400 102.400 108.579 -6.179 17768 9864 1 20 . 1 1 94 94 THR HA H 91 4.510 4.510 4.403 0.107 17768 9865 1 20 . 1 1 94 94 THR CA C 91 61.500 61.500 62.346 -0.846 17768 9866 1 20 . 1 1 94 94 THR CB C 91 71.300 71.300 69.024 2.276 17768 9867 1 20 . 1 1 94 94 THR H H 91 7.280 7.280 7.584 -0.304 17768 9868 1 20 . 1 1 95 95 TYR N N 92 123.600 123.600 123.720 -0.120 17768 9869 1 20 . 1 1 95 95 TYR HA H 92 4.330 4.330 4.410 -0.080 17768 9870 1 20 . 1 1 95 95 TYR CA C 92 59.700 59.700 59.500 0.200 17768 9871 1 20 . 1 1 95 95 TYR CB C 92 37.600 37.600 39.347 -1.747 17768 9872 1 20 . 1 1 95 95 TYR H H 92 7.900 7.900 7.556 0.344 17768 9873 1 20 . 1 1 96 96 LYS N N 93 117.500 117.500 120.464 -2.964 17768 9874 1 20 . 1 1 96 96 LYS HA H 93 4.550 4.550 4.505 0.045 17768 9875 1 20 . 1 1 96 96 LYS CA C 93 53.700 53.700 52.300 1.400 17768 9876 1 20 . 1 1 96 96 LYS CB C 93 33.500 33.500 34.122 -0.622 17768 9877 1 20 . 1 1 96 96 LYS H H 93 7.000 7.000 7.500 -0.500 17768 9878 1 20 . 1 1 97 97 PRO HA H 94 4.370 4.370 4.558 -0.188 17768 9879 1 20 . 1 1 97 97 PRO CA C 94 63.600 63.600 62.128 1.472 17768 9880 1 20 . 1 1 97 97 PRO CB C 94 32.700 32.700 32.857 -0.157 17768 9881 1 20 . 1 1 98 98 LEU N N 95 125.400 125.400 119.879 5.521 17768 9882 1 20 . 1 1 98 98 LEU HA H 95 4.620 4.620 4.614 0.006 17768 9883 1 20 . 1 1 98 98 LEU CA C 95 53.800 53.800 53.730 0.070 17768 9884 1 20 . 1 1 98 98 LEU CB C 95 43.600 43.600 40.242 3.358 17768 9885 1 20 . 1 1 98 98 LEU H H 95 8.380 8.380 8.336 0.044 17768 9886 1 20 . 1 1 99 99 MET N N 96 123.100 123.100 123.438 -0.338 17768 9887 1 20 . 1 1 99 99 MET HA H 96 5.480 5.480 5.401 0.079 17768 9888 1 20 . 1 1 99 99 MET CA C 96 55.200 55.200 54.905 0.295 17768 9889 1 20 . 1 1 99 99 MET CB C 96 37.200 37.200 36.695 0.505 17768 9890 1 20 . 1 1 99 99 MET H H 96 8.480 8.480 7.980 0.500 17768 9891 1 20 . 1 1 100 100 PHE N N 97 122.900 122.900 126.087 -3.187 17768 9892 1 20 . 1 1 100 100 PHE HA H 97 4.390 4.390 4.960 -0.570 17768 9893 1 20 . 1 1 100 100 PHE CA C 97 60.300 60.300 57.491 2.809 17768 9894 1 20 . 1 1 100 100 PHE CB C 97 43.100 43.100 41.260 1.840 17768 9895 1 20 . 1 1 100 100 PHE H H 97 8.640 8.640 9.132 -0.492 17768 9896 1 20 . 1 1 101 101 GLU N N 98 125.300 125.300 126.279 -0.979 17768 9897 1 20 . 1 1 101 101 GLU HA H 98 3.430 3.430 3.776 -0.346 17768 9898 1 20 . 1 1 101 101 GLU CA C 98 58.200 58.200 56.931 1.268 17768 9899 1 20 . 1 1 101 101 GLU CB C 98 28.400 28.400 27.529 0.871 17768 9900 1 20 . 1 1 101 101 GLU H H 98 8.640 8.640 9.152 -0.512 17768 9901 1 20 . 1 1 102 102 GLY N N 99 107.100 107.100 103.883 3.217 17768 9902 1 20 . 1 1 102 102 GLY CA C 99 45.700 45.700 44.768 0.932 17768 9903 1 20 . 1 1 102 102 GLY H H 99 8.250 8.250 8.046 0.204 17768 9904 1 20 . 1 1 103 103 PHE N N 100 120.200 120.200 123.428 -3.228 17768 9905 1 20 . 1 1 103 103 PHE HA H 100 4.730 4.730 4.618 0.112 17768 9906 1 20 . 1 1 103 103 PHE CA C 100 57.900 57.900 57.153 0.747 17768 9907 1 20 . 1 1 103 103 PHE CB C 100 43.000 43.000 40.193 2.807 17768 9908 1 20 . 1 1 103 103 PHE H H 100 8.310 8.310 8.038 0.272 17768 9909 1 20 . 1 1 104 104 THR N N 101 116.100 116.100 120.129 -4.029 17768 9910 1 20 . 1 1 104 104 THR HA H 101 4.970 4.970 4.555 0.415 17768 9911 1 20 . 1 1 104 104 THR CA C 101 61.900 61.900 60.782 1.118 17768 9912 1 20 . 1 1 104 104 THR CB C 101 71.400 71.400 70.788 0.612 17768 9913 1 20 . 1 1 104 104 THR H H 101 8.250 8.250 7.819 0.431 17768 9914 1 20 . 1 1 105 105 PHE N N 102 123.200 123.200 121.501 1.699 17768 9915 1 20 . 1 1 105 105 PHE HA H 102 5.610 5.610 4.881 0.729 17768 9916 1 20 . 1 1 105 105 PHE CA C 102 55.600 55.600 56.958 -1.358 17768 9917 1 20 . 1 1 105 105 PHE CB C 102 42.600 42.600 42.248 0.352 17768 9918 1 20 . 1 1 105 105 PHE H H 102 8.840 8.840 8.876 -0.036 17768 9919 1 20 . 1 1 106 106 VAL N N 103 120.000 120.000 122.789 -2.789 17768 9920 1 20 . 1 1 106 106 VAL HA H 103 4.500 4.500 4.423 0.077 17768 9921 1 20 . 1 1 106 106 VAL CA C 103 61.200 61.200 61.458 -0.258 17768 9922 1 20 . 1 1 106 106 VAL CB C 103 35.200 35.200 33.466 1.734 17768 9923 1 20 . 1 1 106 106 VAL H H 103 8.460 8.460 8.486 -0.026 17768 9924 1 20 . 1 1 107 107 ALA N N 104 130.400 130.400 131.571 -1.171 17768 9925 1 20 . 1 1 107 107 ALA HA H 104 3.840 3.840 4.645 -0.805 17768 9926 1 20 . 1 1 107 107 ALA CA C 104 52.400 52.400 51.114 1.286 17768 9927 1 20 . 1 1 107 107 ALA CB C 104 17.800 17.800 19.361 -1.561 17768 9928 1 20 . 1 1 107 107 ALA H H 104 9.210 9.210 8.806 0.404 17768 9929 1 20 . 1 1 108 108 LYS N N 105 127.100 127.100 126.870 0.230 17768 9930 1 20 . 1 1 108 108 LYS HA H 105 4.230 4.230 4.283 -0.053 17768 9931 1 20 . 1 1 108 108 LYS CA C 105 56.200 56.200 55.651 0.548 17768 9932 1 20 . 1 1 108 108 LYS H H 105 8.670 8.670 8.154 0.516 17768 9933 1 20 . 1 1 115 115 VAL HA H 112 4.500 4.500 4.496 0.004 17768 9934 1 20 . 1 1 115 115 VAL CA C 112 62.200 62.200 62.017 0.183 17768 9935 1 20 . 1 1 115 115 VAL CB C 112 33.500 33.500 32.493 1.007 17768 9936 1 20 . 1 1 116 116 ILE N N 113 125.200 125.200 125.195 0.005 17768 9937 1 20 . 1 1 116 116 ILE HA H 113 4.520 4.520 4.394 0.126 17768 9938 1 20 . 1 1 116 116 ILE CA C 113 59.900 59.900 59.199 0.701 17768 9939 1 20 . 1 1 116 116 ILE CB C 113 41.700 41.700 41.830 -0.130 17768 9940 1 20 . 1 1 116 116 ILE H H 113 8.760 8.760 8.143 0.617 17768 9941 1 20 . 1 1 117 117 THR N N 114 119.000 119.000 119.710 -0.710 17768 9942 1 20 . 1 1 117 117 THR HA H 114 4.560 4.560 4.350 0.210 17768 9943 1 20 . 1 1 117 117 THR CA C 114 62.300 62.300 63.098 -0.798 17768 9944 1 20 . 1 1 117 117 THR CB C 114 69.400 69.400 69.157 0.243 17768 9945 1 20 . 1 1 117 117 THR H H 114 8.380 8.380 8.254 0.126 17768 9946 1 20 . 1 1 118 118 ASP N N 115 126.200 126.200 125.398 0.802 17768 9947 1 20 . 1 1 118 118 ASP HA H 115 4.650 4.650 4.865 -0.215 17768 9948 1 20 . 1 1 118 118 ASP CA C 115 54.500 54.500 53.235 1.265 17768 9949 1 20 . 1 1 118 118 ASP CB C 115 43.300 43.300 41.954 1.346 17768 9950 1 20 . 1 1 118 118 ASP H H 115 8.920 8.920 8.503 0.417 17768 9951 1 20 . 1 1 119 119 THR HA H 116 3.990 3.990 4.077 -0.087 17768 9952 1 20 . 1 1 119 119 THR CA C 116 64.800 64.800 64.031 0.770 17768 9953 1 20 . 1 1 119 119 THR CB C 116 69.200 69.200 68.758 0.442 17768 9954 1 20 . 1 1 120 120 ASP N N 117 120.500 120.500 120.846 -0.346 17768 9955 1 20 . 1 1 120 120 ASP CA C 117 54.800 54.800 54.083 0.717 17768 9956 1 20 . 1 1 120 120 ASP CB C 117 39.700 39.700 40.495 -0.795 17768 9957 1 20 . 1 1 120 120 ASP H H 117 8.360 8.360 8.365 -0.005 17768 9958 1 20 . 1 1 121 121 GLY N N 118 108.600 108.600 110.616 -2.016 17768 9959 1 20 . 1 1 121 121 GLY CA C 118 45.800 45.800 44.829 0.971 17768 9960 1 20 . 1 1 121 121 GLY H H 118 8.310 8.310 8.519 -0.209 17768 9961 1 20 . 1 1 122 122 VAL N N 119 118.600 118.600 117.917 0.683 17768 9962 1 20 . 1 1 122 122 VAL HA H 119 4.200 4.200 4.404 -0.204 17768 9963 1 20 . 1 1 122 122 VAL CA C 119 63.200 63.200 60.173 3.027 17768 9964 1 20 . 1 1 122 122 VAL CB C 119 36.000 36.000 33.671 2.329 17768 9965 1 20 . 1 1 122 122 VAL H H 119 8.500 8.500 7.880 0.620 17768 9966 1 20 . 1 1 123 123 THR N N 120 123.300 123.300 122.309 0.991 17768 9967 1 20 . 1 1 123 123 THR HA H 120 4.030 4.030 4.323 -0.293 17768 9968 1 20 . 1 1 123 123 THR CA C 120 64.800 64.800 62.986 1.814 17768 9969 1 20 . 1 1 123 123 THR CB C 120 68.400 68.400 69.105 -0.705 17768 9970 1 20 . 1 1 123 123 THR H H 120 9.700 9.700 8.368 1.332 17768 9971 1 20 . 1 1 124 124 LYS N N 121 125.500 125.500 127.376 -1.876 17768 9972 1 20 . 1 1 124 124 LYS HA H 121 4.550 4.550 4.450 0.100 17768 9973 1 20 . 1 1 124 124 LYS CA C 121 54.300 54.300 55.825 -1.525 17768 9974 1 20 . 1 1 124 124 LYS H H 121 8.650 8.650 8.680 -0.030 17768 9975 1 20 . 1 1 125 125 HIS N N 122 121.400 121.400 119.506 1.894 17768 9976 1 20 . 1 1 125 125 HIS HA H 122 5.080 5.080 5.225 -0.145 17768 9977 1 20 . 1 1 125 125 HIS CA C 122 51.600 51.600 53.954 -2.354 17768 9978 1 20 . 1 1 125 125 HIS CB C 122 31.600 31.600 32.651 -1.051 17768 9979 1 20 . 1 1 125 125 HIS H H 122 8.580 8.580 8.068 0.512 17768 9980 1 20 . 1 1 126 126 GLY N N 123 114.000 114.000 108.744 5.256 17768 9981 1 20 . 1 1 126 126 GLY CA C 123 44.200 44.200 44.308 -0.108 17768 9982 1 20 . 1 1 126 126 GLY H H 123 10.010 10.010 9.002 1.008 17768 9983 1 20 . 1 1 127 127 ILE N N 124 124.000 124.000 126.618 -2.618 17768 9984 1 20 . 1 1 127 127 ILE HA H 124 4.480 4.480 4.384 0.096 17768 9985 1 20 . 1 1 127 127 ILE CA C 124 60.700 60.700 59.821 0.879 17768 9986 1 20 . 1 1 127 127 ILE CB C 124 41.100 41.100 39.356 1.744 17768 9987 1 20 . 1 1 127 127 ILE H H 124 8.740 8.740 8.559 0.181 17768 9988 1 20 . 1 1 128 128 ILE N N 125 126.200 126.200 130.126 -3.926 17768 9989 1 20 . 1 1 128 128 ILE HA H 125 4.780 4.780 4.423 0.357 17768 9990 1 20 . 1 1 128 128 ILE CA C 125 60.100 60.100 60.161 -0.061 17768 9991 1 20 . 1 1 128 128 ILE CB C 125 41.800 41.800 40.548 1.252 17768 9992 1 20 . 1 1 128 128 ILE H H 125 8.640 8.640 8.671 -0.031 17768 9993 1 20 . 1 1 129 129 LYS N N 126 126.300 126.300 128.138 -1.838 17768 9994 1 20 . 1 1 129 129 LYS HA H 126 5.410 5.410 4.711 0.699 17768 9995 1 20 . 1 1 129 129 LYS CA C 126 55.600 55.600 55.108 0.492 17768 9996 1 20 . 1 1 129 129 LYS CB C 126 36.100 36.100 34.568 1.532 17768 9997 1 20 . 1 1 129 129 LYS H H 126 8.990 8.990 8.382 0.608 17768 9998 1 20 . 1 1 130 130 VAL N N 127 126.300 126.300 123.904 2.396 17768 9999 1 20 . 1 1 130 130 VAL HA H 127 4.560 4.560 4.113 0.447 17768 10000 1 20 . 1 1 130 130 VAL CA C 127 61.100 61.100 60.427 0.673 17768 10001 1 20 . 1 1 130 130 VAL CB C 127 36.000 36.000 35.852 0.148 17768 10002 1 20 . 1 1 130 130 VAL H H 127 8.880 8.880 8.593 0.287 17768 10003 1 20 . 1 1 131 131 ARG N N 128 126.600 126.600 124.976 1.624 17768 10004 1 20 . 1 1 131 131 ARG HA H 128 4.960 4.960 4.997 -0.037 17768 10005 1 20 . 1 1 131 131 ARG CA C 128 55.600 55.600 54.867 0.733 17768 10006 1 20 . 1 1 131 131 ARG CB C 128 32.600 32.600 32.626 -0.026 17768 10007 1 20 . 1 1 131 131 ARG H H 128 8.720 8.720 8.245 0.475 17768 10008 1 20 . 1 1 132 132 PHE N N 129 125.700 125.700 125.503 0.197 17768 10009 1 20 . 1 1 132 132 PHE HA H 129 5.610 5.610 5.503 0.107 17768 10010 1 20 . 1 1 132 132 PHE CA C 129 56.600 56.600 55.911 0.688 17768 10011 1 20 . 1 1 132 132 PHE CB C 129 42.400 42.400 41.671 0.729 17768 10012 1 20 . 1 1 132 132 PHE H H 129 9.720 9.720 9.228 0.492 17768 10013 1 20 . 1 1 133 133 THR N N 130 114.700 114.700 119.373 -4.673 17768 10014 1 20 . 1 1 133 133 THR HA H 130 5.070 5.070 4.939 0.131 17768 10015 1 20 . 1 1 133 133 THR CA C 130 61.800 61.800 61.855 -0.056 17768 10016 1 20 . 1 1 133 133 THR CB C 130 71.100 71.100 71.151 -0.051 17768 10017 1 20 . 1 1 133 133 THR H H 130 9.100 9.100 9.270 -0.170 17768 10018 1 20 . 1 1 134 134 ILE N N 131 123.000 123.000 121.636 1.364 17768 10019 1 20 . 1 1 134 134 ILE CA C 131 61.400 61.400 60.014 1.386 17768 10020 1 20 . 1 1 134 134 ILE H H 131 8.400 8.400 7.970 0.430 17768 stop_ loop_ _SPARTA_output.Data_ID _SPARTA_output.Entity_delta_chem_shifts_ID _SPARTA_output.Conformer_ID _SPARTA_output.Data_type _SPARTA_output.Data_atom _SPARTA_output.Data_num_shifts _SPARTA_output.Data_value _SPARTA_output.Data_low_range _SPARTA_output.Data_high_range _SPARTA_output.Entry_ID 1 1 1 "Average Difference" N 99 2.889 0.697 2.818 17768 2 1 1 "Average Difference" HA 114 0.393 0.002 0.394 17768 3 1 1 "Average Difference" C 0 0.000 0.000 0.000 17768 4 1 1 "Average Difference" CA 108 1.186 -0.344 1.140 17768 5 1 1 "Average Difference" CB 93 1.288 -0.290 1.261 17768 6 1 1 "Average Difference" HN 101 0.510 -0.101 0.503 17768 7 1 2 "Average Difference" N 99 2.959 0.628 2.907 17768 8 1 2 "Average Difference" HA 114 0.406 0.034 0.406 17768 9 1 2 "Average Difference" C 0 0.000 0.000 0.000 17768 10 1 2 "Average Difference" CA 108 1.324 -0.392 1.271 17768 11 1 2 "Average Difference" CB 93 1.444 -0.412 1.392 17768 12 1 2 "Average Difference" HN 101 0.556 -0.060 0.556 17768 13 1 3 "Average Difference" N 99 3.098 0.599 3.055 17768 14 1 3 "Average Difference" HA 114 0.400 0.016 0.402 17768 15 1 3 "Average Difference" C 0 0.000 0.000 0.000 17768 16 1 3 "Average Difference" CA 108 1.191 -0.258 1.168 17768 17 1 3 "Average Difference" CB 93 1.387 -0.335 1.354 17768 18 1 3 "Average Difference" HN 101 0.569 -0.058 0.569 17768 19 1 4 "Average Difference" N 99 3.158 0.756 3.082 17768 20 1 4 "Average Difference" HA 114 0.405 0.032 0.406 17768 21 1 4 "Average Difference" C 0 0.000 0.000 0.000 17768 22 1 4 "Average Difference" CA 108 1.344 -0.444 1.274 17768 23 1 4 "Average Difference" CB 93 1.345 -0.419 1.285 17768 24 1 4 "Average Difference" HN 101 0.550 -0.077 0.547 17768 25 1 5 "Average Difference" N 99 2.938 0.583 2.895 17768 26 1 5 "Average Difference" HA 114 0.405 0.002 0.407 17768 27 1 5 "Average Difference" C 0 0.000 0.000 0.000 17768 28 1 5 "Average Difference" CA 108 1.262 -0.290 1.234 17768 29 1 5 "Average Difference" CB 93 1.381 -0.412 1.325 17768 30 1 5 "Average Difference" HN 101 0.504 -0.062 0.502 17768 31 1 6 "Average Difference" N 99 3.105 0.642 3.053 17768 32 1 6 "Average Difference" HA 114 0.424 0.047 0.423 17768 33 1 6 "Average Difference" C 0 0.000 0.000 0.000 17768 34 1 6 "Average Difference" CA 108 1.305 -0.403 1.247 17768 35 1 6 "Average Difference" CB 93 1.445 -0.381 1.402 17768 36 1 6 "Average Difference" HN 101 0.543 -0.066 0.542 17768 37 1 7 "Average Difference" N 99 3.260 1.124 3.076 17768 38 1 7 "Average Difference" HA 114 0.410 0.033 0.410 17768 39 1 7 "Average Difference" C 0 0.000 0.000 0.000 17768 40 1 7 "Average Difference" CA 108 1.350 -0.322 1.317 17768 41 1 7 "Average Difference" CB 93 1.394 -0.406 1.341 17768 42 1 7 "Average Difference" HN 101 0.503 -0.078 0.499 17768 43 1 8 "Average Difference" N 99 3.110 0.943 2.979 17768 44 1 8 "Average Difference" HA 114 0.423 0.026 0.424 17768 45 1 8 "Average Difference" C 0 0.000 0.000 0.000 17768 46 1 8 "Average Difference" CA 108 1.235 -0.337 1.193 17768 47 1 8 "Average Difference" CB 93 1.479 -0.503 1.399 17768 48 1 8 "Average Difference" HN 101 0.564 -0.063 0.563 17768 49 1 9 "Average Difference" N 99 3.304 0.852 3.208 17768 50 1 9 "Average Difference" HA 114 0.412 0.037 0.412 17768 51 1 9 "Average Difference" C 0 0.000 0.000 0.000 17768 52 1 9 "Average Difference" CA 108 1.384 -0.366 1.341 17768 53 1 9 "Average Difference" CB 93 1.327 -0.331 1.292 17768 54 1 9 "Average Difference" HN 101 0.511 -0.080 0.508 17768 55 1 10 "Average Difference" N 99 2.874 0.539 2.837 17768 56 1 10 "Average Difference" HA 114 0.410 0.008 0.412 17768 57 1 10 "Average Difference" C 0 0.000 0.000 0.000 17768 58 1 10 "Average Difference" CA 108 1.343 -0.383 1.293 17768 59 1 10 "Average Difference" CB 93 1.531 -0.514 1.451 17768 60 1 10 "Average Difference" HN 101 0.525 -0.085 0.520 17768 61 1 11 "Average Difference" N 99 3.166 0.810 3.076 17768 62 1 11 "Average Difference" HA 114 0.415 0.015 0.417 17768 63 1 11 "Average Difference" C 0 0.000 0.000 0.000 17768 64 1 11 "Average Difference" CA 108 1.248 -0.296 1.218 17768 65 1 11 "Average Difference" CB 93 1.405 -0.452 1.338 17768 66 1 11 "Average Difference" HN 101 0.556 -0.052 0.557 17768 67 1 12 "Average Difference" N 99 3.176 0.831 3.080 17768 68 1 12 "Average Difference" HA 114 0.397 0.015 0.398 17768 69 1 12 "Average Difference" C 0 0.000 0.000 0.000 17768 70 1 12 "Average Difference" CA 108 1.291 -0.353 1.247 17768 71 1 12 "Average Difference" CB 93 1.485 -0.523 1.398 17768 72 1 12 "Average Difference" HN 101 0.556 -0.028 0.558 17768 73 1 13 "Average Difference" N 99 3.560 0.558 3.534 17768 74 1 13 "Average Difference" HA 114 0.378 0.025 0.379 17768 75 1 13 "Average Difference" C 0 0.000 0.000 0.000 17768 76 1 13 "Average Difference" CA 108 1.305 -0.330 1.269 17768 77 1 13 "Average Difference" CB 93 1.496 -0.401 1.449 17768 78 1 13 "Average Difference" HN 101 0.537 -0.089 0.532 17768 79 1 14 "Average Difference" N 99 3.307 0.887 3.203 17768 80 1 14 "Average Difference" HA 114 0.413 0.025 0.414 17768 81 1 14 "Average Difference" C 0 0.000 0.000 0.000 17768 82 1 14 "Average Difference" CA 108 1.265 -0.421 1.198 17768 83 1 14 "Average Difference" CB 93 1.489 -0.476 1.419 17768 84 1 14 "Average Difference" HN 101 0.573 -0.079 0.570 17768 85 1 15 "Average Difference" N 99 3.133 0.627 3.086 17768 86 1 15 "Average Difference" HA 114 0.409 0.022 0.410 17768 87 1 15 "Average Difference" C 0 0.000 0.000 0.000 17768 88 1 15 "Average Difference" CA 108 1.290 -0.333 1.253 17768 89 1 15 "Average Difference" CB 93 1.512 -0.455 1.450 17768 90 1 15 "Average Difference" HN 101 0.498 -0.066 0.496 17768 91 1 16 "Average Difference" N 99 3.048 0.793 2.958 17768 92 1 16 "Average Difference" HA 114 0.419 0.030 0.420 17768 93 1 16 "Average Difference" C 0 0.000 0.000 0.000 17768 94 1 16 "Average Difference" CA 108 1.163 -0.383 1.103 17768 95 1 16 "Average Difference" CB 93 1.317 -0.485 1.231 17768 96 1 16 "Average Difference" HN 101 0.538 -0.050 0.538 17768 97 1 17 "Average Difference" N 99 3.228 0.796 3.145 17768 98 1 17 "Average Difference" HA 114 0.396 0.026 0.397 17768 99 1 17 "Average Difference" C 0 0.000 0.000 0.000 17768 100 1 17 "Average Difference" CA 108 1.301 -0.362 1.256 17768 101 1 17 "Average Difference" CB 93 1.424 -0.512 1.336 17768 102 1 17 "Average Difference" HN 101 0.537 -0.073 0.535 17768 103 1 18 "Average Difference" N 99 3.223 0.660 3.171 17768 104 1 18 "Average Difference" HA 114 0.428 0.010 0.430 17768 105 1 18 "Average Difference" C 0 0.000 0.000 0.000 17768 106 1 18 "Average Difference" CA 108 1.188 -0.371 1.134 17768 107 1 18 "Average Difference" CB 93 1.455 -0.484 1.380 17768 108 1 18 "Average Difference" HN 101 0.581 -0.042 0.583 17768 109 1 19 "Average Difference" N 99 3.215 0.437 3.201 17768 110 1 19 "Average Difference" HA 114 0.412 -0.002 0.413 17768 111 1 19 "Average Difference" C 0 0.000 0.000 0.000 17768 112 1 19 "Average Difference" CA 108 1.286 -0.413 1.223 17768 113 1 19 "Average Difference" CB 93 1.531 -0.514 1.450 17768 114 1 19 "Average Difference" HN 101 0.578 -0.102 0.572 17768 115 1 20 "Average Difference" N 99 3.042 0.711 2.973 17768 116 1 20 "Average Difference" HA 114 0.405 0.017 0.406 17768 117 1 20 "Average Difference" C 0 0.000 0.000 0.000 17768 118 1 20 "Average Difference" CA 108 1.223 -0.331 1.183 17768 119 1 20 "Average Difference" CB 93 1.397 -0.459 1.326 17768 120 1 20 "Average Difference" HN 101 0.536 -0.067 0.534 17768 stop_ save_ save_delta_chem_shifts_average _Entity_delta_chem_shifts.Sf_category delta_chem_shifts _Entity_delta_chem_shifts.Sf_framecode delta_chem_shifts_average _Entity_delta_chem_shifts.Model_type average _Entity_delta_chem_shifts.Entry_ID 17768 _Entity_delta_chem_shifts.ID 2 _Entity_delta_chem_shifts.Details ; This saveframe contains the averaged SPARTA chemical shift over all the models used. ; loop_ _Delta_CS.Atom_chem_shift_ID _Delta_CS.Entity_delta_chem_shifts_ID _Delta_CS.Assembly_atom_ID _Delta_CS.Entity_assembly_ID _Delta_CS.Entity_ID _Delta_CS.Comp_index_ID _Delta_CS.Seq_ID _Delta_CS.Comp_ID _Delta_CS.Atom_ID _Delta_CS.Atom_type _Delta_CS.Auth_seq_ID _Delta_CS.Original_CS_value _Delta_CS.Corrected_CS_value _Delta_CS.Sparta_CS_value _Delta_CS.Delta_CS_value _Delta_CS.Entry_ID 1 1 . 1 1 6 6 TRP HA H 3 4.240 4.240 4.787 -0.547 17768 2 1 . 1 1 6 6 TRP CB C 3 29.900 29.900 30.169 -0.269 17768 3 1 . 1 1 8 8 LEU CA C 5 57.800 57.800 56.988 0.812 17768 4 1 . 1 1 8 8 LEU CB C 5 39.700 39.700 41.253 -1.553 17768 5 1 . 1 1 9 9 ALA N N 6 122.500 122.500 121.478 1.022 17768 6 1 . 1 1 9 9 ALA HA H 6 2.980 2.980 4.022 -1.042 17768 7 1 . 1 1 9 9 ALA CA C 6 54.700 54.700 55.154 -0.454 17768 8 1 . 1 1 9 9 ALA CB C 6 18.800 18.800 17.985 0.815 17768 9 1 . 1 1 9 9 ALA H H 6 8.150 8.150 8.123 0.027 17768 10 1 . 1 1 10 10 SER N N 7 112.300 112.300 114.266 -1.966 17768 11 1 . 1 1 10 10 SER HA H 7 3.660 3.660 4.149 -0.489 17768 12 1 . 1 1 10 10 SER CA C 7 62.300 62.300 61.437 0.863 17768 13 1 . 1 1 10 10 SER H H 7 7.910 7.910 7.957 -0.047 17768 14 1 . 1 1 11 11 ARG N N 8 122.300 122.300 120.684 1.616 17768 15 1 . 1 1 11 11 ARG HA H 8 3.950 3.950 4.051 -0.101 17768 16 1 . 1 1 11 11 ARG CA C 8 58.600 58.600 57.929 0.671 17768 17 1 . 1 1 11 11 ARG CB C 8 29.800 29.800 29.982 -0.183 17768 18 1 . 1 1 11 11 ARG H H 8 7.390 7.390 7.661 -0.271 17768 19 1 . 1 1 12 12 ALA N N 9 121.500 121.500 122.725 -1.225 17768 20 1 . 1 1 12 12 ALA HA H 9 3.870 3.870 3.763 0.107 17768 21 1 . 1 1 12 12 ALA CA C 9 55.000 55.000 54.358 0.642 17768 22 1 . 1 1 12 12 ALA CB C 9 19.200 19.200 17.112 2.088 17768 23 1 . 1 1 12 12 ALA H H 9 7.720 7.720 7.985 -0.265 17768 24 1 . 1 1 13 13 LEU N N 10 119.000 119.000 118.634 0.366 17768 25 1 . 1 1 13 13 LEU HA H 10 2.910 2.910 3.947 -1.037 17768 26 1 . 1 1 13 13 LEU CA C 10 57.600 57.600 57.476 0.124 17768 27 1 . 1 1 13 13 LEU CB C 10 40.000 40.000 40.149 -0.149 17768 28 1 . 1 1 13 13 LEU H H 10 7.940 7.940 7.351 0.589 17768 29 1 . 1 1 14 14 GLN N N 11 119.300 119.300 119.130 0.170 17768 30 1 . 1 1 14 14 GLN HA H 11 3.350 3.350 3.900 -0.550 17768 31 1 . 1 1 14 14 GLN CA C 11 60.700 60.700 58.627 2.073 17768 32 1 . 1 1 14 14 GLN CB C 11 28.000 28.000 28.103 -0.103 17768 33 1 . 1 1 14 14 GLN H H 11 7.390 7.390 8.123 -0.733 17768 34 1 . 1 1 15 15 LYS N N 12 116.200 116.200 120.317 -4.117 17768 35 1 . 1 1 15 15 LYS HA H 12 3.620 3.620 4.105 -0.485 17768 36 1 . 1 1 15 15 LYS CA C 12 58.300 58.300 58.838 -0.538 17768 37 1 . 1 1 15 15 LYS CB C 12 31.800 31.800 31.718 0.082 17768 38 1 . 1 1 15 15 LYS H H 12 7.470 7.470 7.494 -0.024 17768 39 1 . 1 1 16 16 ALA N N 13 121.700 121.700 121.914 -0.214 17768 40 1 . 1 1 16 16 ALA HA H 13 4.170 4.170 4.270 -0.100 17768 41 1 . 1 1 16 16 ALA CA C 13 55.400 55.400 55.039 0.361 17768 42 1 . 1 1 16 16 ALA CB C 13 19.600 19.600 18.424 1.176 17768 43 1 . 1 1 16 16 ALA H H 13 8.560 8.560 7.965 0.595 17768 44 1 . 1 1 17 17 THR N N 14 108.700 108.700 115.767 -7.067 17768 45 1 . 1 1 17 17 THR HA H 14 3.650 3.650 4.156 -0.506 17768 46 1 . 1 1 17 17 THR CA C 14 66.500 66.500 66.652 -0.151 17768 47 1 . 1 1 17 17 THR CB C 14 69.300 69.300 68.796 0.504 17768 48 1 . 1 1 17 17 THR H H 14 8.210 8.210 8.042 0.168 17768 49 1 . 1 1 18 18 VAL N N 15 122.600 122.600 121.294 1.306 17768 50 1 . 1 1 18 18 VAL HA H 15 3.400 3.400 3.786 -0.386 17768 51 1 . 1 1 18 18 VAL CA C 15 68.400 68.400 66.359 2.041 17768 52 1 . 1 1 18 18 VAL CB C 15 31.500 31.500 31.490 0.010 17768 53 1 . 1 1 18 18 VAL H H 15 7.570 7.570 8.376 -0.806 17768 54 1 . 1 1 19 19 GLU N N 16 117.400 117.400 120.224 -2.824 17768 55 1 . 1 1 19 19 GLU HA H 16 4.170 4.170 4.124 0.046 17768 56 1 . 1 1 19 19 GLU CA C 16 59.700 59.700 59.629 0.071 17768 57 1 . 1 1 19 19 GLU CB C 16 29.200 29.200 29.447 -0.247 17768 58 1 . 1 1 19 19 GLU H H 16 7.560 7.560 8.241 -0.681 17768 59 1 . 1 1 20 20 ASN N N 17 120.900 120.900 119.259 1.641 17768 60 1 . 1 1 20 20 ASN HA H 17 4.230 4.230 4.661 -0.432 17768 61 1 . 1 1 20 20 ASN CA C 17 57.200 57.200 56.187 1.013 17768 62 1 . 1 1 20 20 ASN CB C 17 37.900 37.900 38.102 -0.202 17768 63 1 . 1 1 20 20 ASN H H 17 8.150 8.150 8.148 0.002 17768 64 1 . 1 1 21 21 LEU N N 18 119.500 119.500 119.765 -0.265 17768 65 1 . 1 1 21 21 LEU HA H 18 3.920 3.920 4.160 -0.240 17768 66 1 . 1 1 21 21 LEU CA C 18 60.100 60.100 57.910 2.190 17768 67 1 . 1 1 21 21 LEU CB C 18 42.600 42.600 41.840 0.760 17768 68 1 . 1 1 21 21 LEU H H 18 8.500 8.500 8.234 0.266 17768 69 1 . 1 1 22 22 GLU N N 19 112.100 112.100 115.826 -3.726 17768 70 1 . 1 1 22 22 GLU HA H 19 4.600 4.600 4.186 0.414 17768 71 1 . 1 1 22 22 GLU CA C 19 58.700 58.700 58.099 0.601 17768 72 1 . 1 1 22 22 GLU CB C 19 30.200 30.200 29.975 0.225 17768 73 1 . 1 1 22 22 GLU H H 19 8.450 8.450 8.079 0.371 17768 74 1 . 1 1 23 23 SER N N 20 110.300 110.300 114.885 -4.585 17768 75 1 . 1 1 23 23 SER HA H 20 4.490 4.490 4.485 0.005 17768 76 1 . 1 1 23 23 SER CA C 20 58.600 58.600 60.135 -1.535 17768 77 1 . 1 1 23 23 SER H H 20 7.570 7.570 7.913 -0.343 17768 78 1 . 1 1 24 24 TYR N N 21 125.300 125.300 124.996 0.304 17768 79 1 . 1 1 24 24 TYR HA H 21 4.580 4.580 4.007 0.573 17768 80 1 . 1 1 24 24 TYR CA C 21 57.700 57.700 55.939 1.761 17768 81 1 . 1 1 24 24 TYR CB C 21 37.400 37.400 37.616 -0.216 17768 82 1 . 1 1 24 24 TYR H H 21 7.560 7.560 8.079 -0.519 17768 83 1 . 1 1 25 25 GLN N N 22 130.000 130.000 127.786 2.214 17768 84 1 . 1 1 25 25 GLN HA H 22 3.850 3.850 3.868 -0.018 17768 85 1 . 1 1 25 25 GLN CA C 22 60.800 60.800 59.653 1.147 17768 86 1 . 1 1 25 25 GLN CB C 22 26.300 26.300 25.889 0.411 17768 87 1 . 1 1 25 25 GLN H H 22 8.710 8.710 8.168 0.542 17768 88 1 . 1 1 26 26 PRO HA H 23 4.010 4.010 4.211 -0.201 17768 89 1 . 1 1 27 27 LEU N N 24 112.400 112.400 117.784 -5.384 17768 90 1 . 1 1 27 27 LEU HA H 24 4.210 4.210 4.168 0.042 17768 91 1 . 1 1 27 27 LEU CA C 24 57.300 57.300 57.137 0.163 17768 92 1 . 1 1 27 27 LEU CB C 24 43.100 43.100 41.947 1.153 17768 93 1 . 1 1 27 27 LEU H H 24 6.720 6.720 7.696 -0.976 17768 94 1 . 1 1 28 28 MET N N 25 116.900 116.900 116.008 0.892 17768 95 1 . 1 1 28 28 MET HA H 25 4.510 4.510 4.248 0.262 17768 96 1 . 1 1 28 28 MET CA C 25 55.900 55.900 57.930 -2.030 17768 97 1 . 1 1 28 28 MET CB C 25 29.100 29.100 32.108 -3.008 17768 98 1 . 1 1 28 28 MET H H 25 7.620 7.620 7.507 0.113 17768 99 1 . 1 1 29 29 GLU N N 26 116.100 116.100 117.315 -1.215 17768 100 1 . 1 1 29 29 GLU HA H 26 4.140 4.140 4.220 -0.080 17768 101 1 . 1 1 29 29 GLU CA C 26 58.400 58.400 57.785 0.615 17768 102 1 . 1 1 29 29 GLU CB C 26 30.300 30.300 29.667 0.633 17768 103 1 . 1 1 29 29 GLU H H 26 8.060 8.060 7.869 0.191 17768 104 1 . 1 1 30 30 MET N N 27 115.100 115.100 117.386 -2.286 17768 105 1 . 1 1 30 30 MET HA H 27 4.450 4.450 4.502 -0.052 17768 106 1 . 1 1 30 30 MET CA C 27 57.000 57.000 56.089 0.911 17768 107 1 . 1 1 30 30 MET CB C 27 36.500 36.500 34.483 2.017 17768 108 1 . 1 1 30 30 MET H H 27 7.920 7.920 7.544 0.376 17768 109 1 . 1 1 31 31 VAL N N 28 107.100 107.100 115.296 -8.196 17768 110 1 . 1 1 31 31 VAL HA H 28 4.710 4.710 4.530 0.180 17768 111 1 . 1 1 31 31 VAL CA C 28 58.600 58.600 60.052 -1.452 17768 112 1 . 1 1 31 31 VAL CB C 28 36.500 36.500 34.489 2.011 17768 113 1 . 1 1 31 31 VAL H H 28 7.180 7.180 7.911 -0.731 17768 114 1 . 1 1 32 32 ASN N N 29 115.300 115.300 122.305 -7.005 17768 115 1 . 1 1 32 32 ASN HA H 29 4.700 4.700 4.842 -0.142 17768 116 1 . 1 1 32 32 ASN CA C 29 55.800 55.800 53.910 1.890 17768 117 1 . 1 1 32 32 ASN CB C 29 40.400 40.400 39.837 0.563 17768 118 1 . 1 1 32 32 ASN H H 29 8.670 8.670 8.817 -0.147 17768 119 1 . 1 1 33 33 GLN N N 30 108.900 108.900 119.090 -10.190 17768 120 1 . 1 1 33 33 GLN HA H 30 4.620 4.620 4.583 0.037 17768 121 1 . 1 1 33 33 GLN CA C 30 55.600 55.600 54.775 0.825 17768 122 1 . 1 1 33 33 GLN CB C 30 30.400 30.400 28.910 1.490 17768 123 1 . 1 1 33 33 GLN H H 30 7.190 7.190 8.328 -1.138 17768 124 1 . 1 1 34 34 VAL N N 31 122.000 122.000 120.936 1.064 17768 125 1 . 1 1 34 34 VAL HA H 31 4.910 4.910 4.880 0.030 17768 126 1 . 1 1 34 34 VAL CA C 31 62.600 62.600 61.760 0.840 17768 127 1 . 1 1 34 34 VAL CB C 31 33.800 33.800 31.762 2.038 17768 128 1 . 1 1 34 34 VAL H H 31 8.860 8.860 7.801 1.059 17768 129 1 . 1 1 35 35 THR N N 32 119.200 119.200 122.748 -3.548 17768 130 1 . 1 1 35 35 THR HA H 32 4.900 4.900 4.727 0.173 17768 131 1 . 1 1 35 35 THR CA C 32 59.100 59.100 60.155 -1.055 17768 132 1 . 1 1 35 35 THR CB C 32 70.100 70.100 71.145 -1.045 17768 133 1 . 1 1 35 35 THR H H 32 8.910 8.910 8.786 0.124 17768 134 1 . 1 1 36 36 GLU H H 33 8.200 8.200 8.878 -0.678 17768 135 1 . 1 1 38 38 PRO HA H 35 4.120 4.120 4.556 -0.436 17768 136 1 . 1 1 39 39 GLY N N 36 111.100 111.100 110.206 0.894 17768 137 1 . 1 1 39 39 GLY CA C 36 44.700 44.700 45.636 -0.936 17768 138 1 . 1 1 39 39 GLY H H 36 8.570 8.570 8.631 -0.061 17768 139 1 . 1 1 40 40 LYS HA H 37 3.820 3.820 4.221 -0.401 17768 140 1 . 1 1 40 40 LYS CA C 37 58.800 58.800 58.014 0.786 17768 141 1 . 1 1 40 40 LYS CB C 37 32.600 32.600 31.949 0.651 17768 142 1 . 1 1 40 40 LYS H H 37 7.070 7.070 8.308 -1.237 17768 143 1 . 1 1 41 41 ASP N N 38 116.100 116.100 117.110 -1.010 17768 144 1 . 1 1 41 41 ASP HA H 38 4.570 4.570 4.672 -0.102 17768 145 1 . 1 1 41 41 ASP CA C 38 53.500 53.500 53.173 0.327 17768 146 1 . 1 1 41 41 ASP CB C 38 40.800 40.800 40.272 0.528 17768 147 1 . 1 1 41 41 ASP H H 38 8.250 8.250 8.248 0.002 17768 148 1 . 1 1 42 42 ASP N N 39 123.300 123.300 121.652 1.648 17768 149 1 . 1 1 42 42 ASP HA H 39 4.450 4.450 4.760 -0.310 17768 150 1 . 1 1 42 42 ASP CA C 39 53.500 53.500 52.197 1.302 17768 151 1 . 1 1 42 42 ASP CB C 39 39.300 39.300 41.168 -1.868 17768 152 1 . 1 1 42 42 ASP H H 39 7.070 7.070 7.415 -0.345 17768 153 1 . 1 1 43 43 PRO HA H 40 4.300 4.300 4.295 0.005 17768 154 1 . 1 1 43 43 PRO CA C 40 62.500 62.500 62.844 -0.344 17768 155 1 . 1 1 43 43 PRO CB C 40 32.100 32.100 32.332 -0.233 17768 156 1 . 1 1 44 44 TYR N N 41 122.700 122.700 120.546 2.154 17768 157 1 . 1 1 44 44 TYR HA H 41 4.600 4.600 4.765 -0.165 17768 158 1 . 1 1 44 44 TYR CA C 41 55.100 55.100 56.190 -1.090 17768 159 1 . 1 1 44 44 TYR CB C 41 37.500 37.500 38.288 -0.788 17768 160 1 . 1 1 44 44 TYR H H 41 8.200 8.200 8.376 -0.176 17768 161 1 . 1 1 45 45 PRO HA H 42 5.600 5.600 5.093 0.507 17768 162 1 . 1 1 45 45 PRO CA C 42 62.500 62.500 62.598 -0.098 17768 163 1 . 1 1 45 45 PRO CB C 42 36.100 36.100 33.249 2.851 17768 164 1 . 1 1 46 46 TYR N N 43 113.000 113.000 116.399 -3.399 17768 165 1 . 1 1 46 46 TYR HA H 43 5.160 5.160 4.811 0.349 17768 166 1 . 1 1 46 46 TYR CA C 43 57.700 57.700 57.156 0.544 17768 167 1 . 1 1 46 46 TYR CB C 43 40.900 40.900 39.868 1.032 17768 168 1 . 1 1 46 46 TYR H H 43 8.640 8.640 8.739 -0.099 17768 169 1 . 1 1 47 47 VAL N N 44 118.300 118.300 120.143 -1.843 17768 170 1 . 1 1 47 47 VAL HA H 44 5.500 5.500 4.857 0.643 17768 171 1 . 1 1 47 47 VAL CA C 44 60.800 60.800 60.499 0.301 17768 172 1 . 1 1 47 47 VAL CB C 44 35.300 35.300 35.632 -0.332 17768 173 1 . 1 1 47 47 VAL H H 44 8.210 8.210 8.204 0.006 17768 174 1 . 1 1 48 48 VAL N N 45 127.100 127.100 122.475 4.625 17768 175 1 . 1 1 48 48 VAL HA H 45 5.510 5.510 5.357 0.153 17768 176 1 . 1 1 48 48 VAL CA C 45 59.700 59.700 59.044 0.656 17768 177 1 . 1 1 48 48 VAL CB C 45 35.300 35.300 35.224 0.076 17768 178 1 . 1 1 48 48 VAL H H 45 9.960 9.960 8.737 1.223 17768 179 1 . 1 1 49 49 ILE N N 46 126.500 126.500 123.909 2.591 17768 180 1 . 1 1 49 49 ILE HA H 46 3.990 3.990 4.763 -0.772 17768 181 1 . 1 1 49 49 ILE CA C 46 60.900 60.900 60.214 0.687 17768 182 1 . 1 1 49 49 ILE CB C 46 38.200 38.200 37.842 0.358 17768 183 1 . 1 1 49 49 ILE H H 46 8.160 8.160 8.151 0.009 17768 184 1 . 1 1 50 50 GLY N N 47 116.200 116.200 113.846 2.354 17768 185 1 . 1 1 50 50 GLY CA C 47 44.900 44.900 45.452 -0.552 17768 186 1 . 1 1 50 50 GLY H H 47 8.100 8.100 8.657 -0.557 17768 187 1 . 1 1 51 51 ASP N N 48 118.000 118.000 118.944 -0.944 17768 188 1 . 1 1 51 51 ASP HA H 48 4.490 4.490 5.013 -0.523 17768 189 1 . 1 1 51 51 ASP CA C 48 54.900 54.900 53.120 1.780 17768 190 1 . 1 1 51 51 ASP CB C 48 42.500 42.500 43.996 -1.496 17768 191 1 . 1 1 51 51 ASP H H 48 8.150 8.150 8.306 -0.156 17768 192 1 . 1 1 52 52 GLN N N 49 118.000 118.000 122.581 -4.581 17768 193 1 . 1 1 52 52 GLN HA H 49 4.910 4.910 4.585 0.325 17768 194 1 . 1 1 52 52 GLN CA C 49 55.000 55.000 55.362 -0.362 17768 195 1 . 1 1 52 52 GLN CB C 49 31.100 31.100 30.429 0.671 17768 196 1 . 1 1 52 52 GLN H H 49 8.400 8.400 8.529 -0.129 17768 197 1 . 1 1 53 53 SER N N 50 115.900 115.900 118.938 -3.038 17768 198 1 . 1 1 53 53 SER CA C 50 58.200 58.200 58.586 -0.386 17768 199 1 . 1 1 53 53 SER CB C 50 64.700 64.700 63.122 1.578 17768 200 1 . 1 1 53 53 SER H H 50 8.770 8.770 8.662 0.108 17768 201 1 . 1 1 56 56 PRO HA H 53 4.300 4.300 4.543 -0.243 17768 202 1 . 1 1 57 57 PHE N N 54 126.200 126.200 122.462 3.738 17768 203 1 . 1 1 57 57 PHE HA H 54 4.860 4.860 4.740 0.120 17768 204 1 . 1 1 57 57 PHE CA C 54 53.100 53.100 56.906 -3.806 17768 205 1 . 1 1 57 57 PHE CB C 54 40.400 40.400 41.117 -0.716 17768 206 1 . 1 1 57 57 PHE H H 54 8.620 8.620 8.159 0.461 17768 207 1 . 1 1 59 59 THR HA H 56 4.910 4.910 4.473 0.437 17768 208 1 . 1 1 60 60 LYS N N 57 123.900 123.900 123.733 0.167 17768 209 1 . 1 1 60 60 LYS HA H 57 4.670 4.670 4.379 0.291 17768 210 1 . 1 1 60 60 LYS CA C 57 56.900 56.900 56.211 0.689 17768 211 1 . 1 1 60 60 LYS CB C 57 31.400 31.400 32.359 -0.959 17768 212 1 . 1 1 60 60 LYS H H 57 8.760 8.760 8.592 0.168 17768 213 1 . 1 1 61 61 SER N N 58 113.900 113.900 116.449 -2.549 17768 214 1 . 1 1 61 61 SER HA H 58 4.690 4.690 4.465 0.225 17768 215 1 . 1 1 61 61 SER CA C 58 55.000 55.000 58.187 -3.187 17768 216 1 . 1 1 61 61 SER CB C 58 63.000 63.000 63.363 -0.363 17768 217 1 . 1 1 61 61 SER H H 58 8.400 8.400 8.277 0.123 17768 218 1 . 1 1 66 66 ASN N N 63 117.100 117.100 118.250 -1.150 17768 219 1 . 1 1 66 66 ASN HA H 63 5.660 5.660 5.305 0.355 17768 220 1 . 1 1 66 66 ASN CA C 63 53.100 53.100 52.493 0.607 17768 221 1 . 1 1 66 66 ASN CB C 63 41.400 41.400 41.514 -0.114 17768 222 1 . 1 1 66 66 ASN H H 63 8.260 8.260 8.001 0.259 17768 223 1 . 1 1 67 67 ILE N N 64 120.300 120.300 121.460 -1.160 17768 224 1 . 1 1 67 67 ILE HA H 64 4.620 4.620 4.501 0.119 17768 225 1 . 1 1 67 67 ILE CA C 64 61.300 61.300 60.004 1.296 17768 226 1 . 1 1 67 67 ILE CB C 64 43.200 43.200 40.005 3.195 17768 227 1 . 1 1 67 67 ILE H H 64 8.910 8.910 8.765 0.145 17768 228 1 . 1 1 68 68 THR N N 65 124.100 124.100 121.758 2.342 17768 229 1 . 1 1 68 68 THR HA H 65 5.490 5.490 4.833 0.657 17768 230 1 . 1 1 68 68 THR CA C 65 61.900 61.900 61.003 0.897 17768 231 1 . 1 1 68 68 THR CB C 65 70.200 70.200 70.276 -0.076 17768 232 1 . 1 1 68 68 THR H H 65 8.940 8.940 8.404 0.536 17768 233 1 . 1 1 69 69 MET N N 66 126.700 126.700 125.944 0.756 17768 234 1 . 1 1 69 69 MET HA H 66 5.050 5.050 4.844 0.206 17768 235 1 . 1 1 69 69 MET CA C 66 55.100 55.100 54.637 0.463 17768 236 1 . 1 1 69 69 MET CB C 66 38.100 38.100 37.338 0.762 17768 237 1 . 1 1 69 69 MET H H 66 9.200 9.200 9.039 0.161 17768 238 1 . 1 1 70 70 ASP N N 67 123.500 123.500 121.700 1.800 17768 239 1 . 1 1 70 70 ASP HA H 67 5.410 5.410 5.270 0.140 17768 240 1 . 1 1 70 70 ASP CA C 67 53.000 53.000 52.779 0.221 17768 241 1 . 1 1 70 70 ASP CB C 67 43.500 43.500 45.094 -1.594 17768 242 1 . 1 1 70 70 ASP H H 67 7.720 7.720 8.169 -0.449 17768 243 1 . 1 1 71 71 PHE N N 68 116.900 116.900 117.664 -0.764 17768 244 1 . 1 1 71 71 PHE HA H 68 4.830 4.830 5.212 -0.382 17768 245 1 . 1 1 71 71 PHE CA C 68 57.000 57.000 55.300 1.700 17768 246 1 . 1 1 71 71 PHE CB C 68 43.000 43.000 41.371 1.629 17768 247 1 . 1 1 71 71 PHE H H 68 9.130 9.130 8.784 0.346 17768 248 1 . 1 1 72 72 HIS N N 69 120.400 120.400 120.756 -0.356 17768 249 1 . 1 1 72 72 HIS HA H 69 5.430 5.430 4.876 0.554 17768 250 1 . 1 1 72 72 HIS CA C 69 55.200 55.200 54.529 0.671 17768 251 1 . 1 1 72 72 HIS CB C 69 35.100 35.100 31.492 3.608 17768 252 1 . 1 1 72 72 HIS H H 69 9.350 9.350 9.275 0.075 17768 253 1 . 1 1 73 73 VAL N N 70 124.900 124.900 122.075 2.825 17768 254 1 . 1 1 73 73 VAL HA H 70 4.440 4.440 4.368 0.072 17768 255 1 . 1 1 73 73 VAL CA C 70 62.000 62.000 60.608 1.392 17768 256 1 . 1 1 73 73 VAL CB C 70 34.300 34.300 33.678 0.622 17768 257 1 . 1 1 73 73 VAL H H 70 9.610 9.610 8.422 1.188 17768 258 1 . 1 1 74 74 TRP N N 71 129.500 129.500 126.572 2.928 17768 259 1 . 1 1 74 74 TRP HA H 71 4.940 4.940 5.154 -0.214 17768 260 1 . 1 1 74 74 TRP CA C 71 55.800 55.800 55.448 0.352 17768 261 1 . 1 1 74 74 TRP CB C 71 31.000 31.000 32.946 -1.946 17768 262 1 . 1 1 74 74 TRP H H 71 8.790 8.790 8.942 -0.152 17768 263 1 . 1 1 75 75 GLY CA C 72 44.400 44.400 44.525 -0.125 17768 264 1 . 1 1 76 76 GLY N N 73 105.500 105.500 108.604 -3.104 17768 265 1 . 1 1 76 76 GLY CA C 73 44.800 44.800 45.153 -0.353 17768 266 1 . 1 1 76 76 GLY H H 73 8.710 8.710 8.449 0.261 17768 267 1 . 1 1 77 77 THR N N 74 114.200 114.200 114.646 -0.446 17768 268 1 . 1 1 77 77 THR HA H 74 4.460 4.460 4.379 0.081 17768 269 1 . 1 1 77 77 THR CA C 74 62.700 62.700 62.957 -0.257 17768 270 1 . 1 1 77 77 THR CB C 74 70.000 70.000 69.619 0.381 17768 271 1 . 1 1 77 77 THR H H 74 9.010 9.010 8.141 0.869 17768 272 1 . 1 1 78 78 THR N N 75 110.800 110.800 115.477 -4.677 17768 273 1 . 1 1 78 78 THR CA C 75 59.100 59.100 60.690 -1.590 17768 274 1 . 1 1 78 78 THR H H 75 7.960 7.960 7.774 0.186 17768 275 1 . 1 1 79 79 ARG CA C 76 60.300 60.300 59.237 1.063 17768 276 1 . 1 1 79 79 ARG CB C 76 29.600 29.600 29.888 -0.288 17768 277 1 . 1 1 80 80 ALA N N 77 120.500 120.500 120.820 -0.320 17768 278 1 . 1 1 80 80 ALA HA H 77 4.020 4.020 4.187 -0.167 17768 279 1 . 1 1 80 80 ALA CA C 77 55.400 55.400 54.568 0.832 17768 280 1 . 1 1 80 80 ALA CB C 77 18.700 18.700 18.206 0.494 17768 281 1 . 1 1 80 80 ALA H H 77 8.290 8.290 8.283 0.007 17768 282 1 . 1 1 81 81 GLU N N 78 118.800 118.800 119.087 -0.287 17768 283 1 . 1 1 81 81 GLU HA H 78 4.040 4.040 4.080 -0.040 17768 284 1 . 1 1 81 81 GLU CA C 78 59.700 59.700 59.077 0.623 17768 285 1 . 1 1 81 81 GLU CB C 78 30.500 30.500 29.247 1.253 17768 286 1 . 1 1 81 81 GLU H H 78 7.930 7.930 8.019 -0.089 17768 287 1 . 1 1 82 82 ALA N N 79 119.700 119.700 121.341 -1.641 17768 288 1 . 1 1 82 82 ALA HA H 79 3.880 3.880 4.048 -0.168 17768 289 1 . 1 1 82 82 ALA CA C 79 55.500 55.500 55.401 0.099 17768 290 1 . 1 1 82 82 ALA CB C 79 18.400 18.400 18.275 0.125 17768 291 1 . 1 1 82 82 ALA H H 79 7.470 7.470 7.782 -0.312 17768 292 1 . 1 1 83 83 GLN N N 80 120.700 120.700 118.029 2.671 17768 293 1 . 1 1 83 83 GLN HA H 80 3.830 3.830 4.086 -0.256 17768 294 1 . 1 1 83 83 GLN CA C 80 59.200 59.200 58.546 0.654 17768 295 1 . 1 1 83 83 GLN CB C 80 28.700 28.700 28.427 0.273 17768 296 1 . 1 1 83 83 GLN H H 80 8.690 8.690 7.928 0.762 17768 297 1 . 1 1 84 84 ASP N N 81 123.100 123.100 121.490 1.610 17768 298 1 . 1 1 84 84 ASP HA H 81 4.370 4.370 4.416 -0.046 17768 299 1 . 1 1 84 84 ASP CA C 81 58.500 58.500 57.627 0.873 17768 300 1 . 1 1 84 84 ASP CB C 81 40.300 40.300 40.781 -0.481 17768 301 1 . 1 1 84 84 ASP H H 81 8.480 8.480 8.080 0.400 17768 302 1 . 1 1 85 85 ILE N N 82 119.300 119.300 116.755 2.545 17768 303 1 . 1 1 85 85 ILE HA H 82 3.540 3.540 3.775 -0.235 17768 304 1 . 1 1 85 85 ILE CA C 82 66.700 66.700 65.070 1.630 17768 305 1 . 1 1 85 85 ILE CB C 82 38.500 38.500 37.582 0.918 17768 306 1 . 1 1 85 85 ILE H H 82 8.340 8.340 8.323 0.017 17768 307 1 . 1 1 86 86 SER N N 83 114.800 114.800 116.937 -2.137 17768 308 1 . 1 1 86 86 SER HA H 83 4.560 4.560 4.077 0.483 17768 309 1 . 1 1 86 86 SER CA C 83 63.500 63.500 62.061 1.439 17768 310 1 . 1 1 86 86 SER H H 83 7.880 7.880 8.014 -0.134 17768 311 1 . 1 1 87 87 SER N N 84 117.400 117.400 118.107 -0.707 17768 312 1 . 1 1 87 87 SER HA H 84 4.400 4.400 4.193 0.207 17768 313 1 . 1 1 87 87 SER CA C 84 58.100 58.100 61.715 -3.615 17768 314 1 . 1 1 87 87 SER H H 84 8.320 8.320 8.218 0.102 17768 315 1 . 1 1 88 88 ARG N N 85 121.100 121.100 121.628 -0.528 17768 316 1 . 1 1 88 88 ARG HA H 85 4.090 4.090 4.265 -0.175 17768 317 1 . 1 1 88 88 ARG CA C 85 58.700 58.700 58.473 0.227 17768 318 1 . 1 1 88 88 ARG H H 85 7.780 7.780 8.232 -0.452 17768 319 1 . 1 1 89 89 VAL N N 86 121.200 121.200 120.743 0.457 17768 320 1 . 1 1 89 89 VAL HA H 86 3.360 3.360 3.634 -0.274 17768 321 1 . 1 1 89 89 VAL CA C 86 67.500 67.500 66.285 1.215 17768 322 1 . 1 1 89 89 VAL CB C 86 31.000 31.000 31.571 -0.571 17768 323 1 . 1 1 89 89 VAL H H 86 8.190 8.190 8.085 0.105 17768 324 1 . 1 1 90 90 LEU N N 87 117.500 117.500 119.978 -2.478 17768 325 1 . 1 1 90 90 LEU HA H 87 3.690 3.690 3.934 -0.244 17768 326 1 . 1 1 90 90 LEU CA C 87 58.300 58.300 58.274 0.026 17768 327 1 . 1 1 90 90 LEU CB C 87 41.300 41.300 40.997 0.303 17768 328 1 . 1 1 90 90 LEU H H 87 7.330 7.330 8.013 -0.683 17768 329 1 . 1 1 91 91 GLU N N 88 118.500 118.500 119.743 -1.243 17768 330 1 . 1 1 91 91 GLU HA H 88 3.620 3.620 3.894 -0.274 17768 331 1 . 1 1 91 91 GLU CA C 88 59.100 59.100 58.993 0.107 17768 332 1 . 1 1 91 91 GLU CB C 88 30.600 30.600 29.407 1.193 17768 333 1 . 1 1 91 91 GLU H H 88 7.810 7.810 8.060 -0.250 17768 334 1 . 1 1 92 92 ALA N N 89 121.800 121.800 121.270 0.530 17768 335 1 . 1 1 92 92 ALA HA H 89 3.060 3.060 3.752 -0.692 17768 336 1 . 1 1 92 92 ALA CA C 89 54.400 54.400 54.806 -0.406 17768 337 1 . 1 1 92 92 ALA CB C 89 20.200 20.200 18.769 1.431 17768 338 1 . 1 1 92 92 ALA H H 89 7.820 7.820 7.635 0.185 17768 339 1 . 1 1 93 93 LEU N N 90 113.600 113.600 117.343 -3.743 17768 340 1 . 1 1 93 93 LEU HA H 90 4.020 4.020 4.143 -0.123 17768 341 1 . 1 1 93 93 LEU CA C 90 57.200 57.200 57.681 -0.481 17768 342 1 . 1 1 93 93 LEU CB C 90 43.700 43.700 42.000 1.700 17768 343 1 . 1 1 93 93 LEU H H 90 7.570 7.570 8.080 -0.510 17768 344 1 . 1 1 94 94 THR N N 91 102.400 102.400 109.334 -6.934 17768 345 1 . 1 1 94 94 THR HA H 91 4.510 4.510 4.437 0.073 17768 346 1 . 1 1 94 94 THR CA C 91 61.500 61.500 62.403 -0.903 17768 347 1 . 1 1 94 94 THR CB C 91 71.300 71.300 68.835 2.465 17768 348 1 . 1 1 94 94 THR H H 91 7.280 7.280 7.584 -0.304 17768 349 1 . 1 1 95 95 TYR N N 92 123.600 123.600 123.847 -0.247 17768 350 1 . 1 1 95 95 TYR HA H 92 4.330 4.330 4.354 -0.024 17768 351 1 . 1 1 95 95 TYR CA C 92 59.700 59.700 59.622 0.078 17768 352 1 . 1 1 95 95 TYR CB C 92 37.600 37.600 39.293 -1.693 17768 353 1 . 1 1 95 95 TYR H H 92 7.900 7.900 7.843 0.057 17768 354 1 . 1 1 96 96 LYS N N 93 117.500 117.500 120.034 -2.534 17768 355 1 . 1 1 96 96 LYS HA H 93 4.550 4.550 4.491 0.059 17768 356 1 . 1 1 96 96 LYS CA C 93 53.700 53.700 52.532 1.168 17768 357 1 . 1 1 96 96 LYS CB C 93 33.500 33.500 33.282 0.218 17768 358 1 . 1 1 96 96 LYS H H 93 7.000 7.000 7.458 -0.458 17768 359 1 . 1 1 97 97 PRO HA H 94 4.370 4.370 4.462 -0.092 17768 360 1 . 1 1 97 97 PRO CA C 94 63.600 63.600 62.311 1.289 17768 361 1 . 1 1 97 97 PRO CB C 94 32.700 32.700 32.668 0.032 17768 362 1 . 1 1 98 98 LEU N N 95 125.400 125.400 122.566 2.834 17768 363 1 . 1 1 98 98 LEU HA H 95 4.620 4.620 4.501 0.119 17768 364 1 . 1 1 98 98 LEU CA C 95 53.800 53.800 54.573 -0.773 17768 365 1 . 1 1 98 98 LEU CB C 95 43.600 43.600 40.663 2.937 17768 366 1 . 1 1 98 98 LEU H H 95 8.380 8.380 8.606 -0.226 17768 367 1 . 1 1 99 99 MET N N 96 123.100 123.100 123.198 -0.098 17768 368 1 . 1 1 99 99 MET HA H 96 5.480 5.480 5.255 0.225 17768 369 1 . 1 1 99 99 MET CA C 96 55.200 55.200 54.767 0.433 17768 370 1 . 1 1 99 99 MET CB C 96 37.200 37.200 36.941 0.259 17768 371 1 . 1 1 99 99 MET H H 96 8.480 8.480 8.305 0.175 17768 372 1 . 1 1 100 100 PHE N N 97 122.900 122.900 125.293 -2.393 17768 373 1 . 1 1 100 100 PHE HA H 97 4.390 4.390 4.971 -0.581 17768 374 1 . 1 1 100 100 PHE CA C 97 60.300 60.300 57.672 2.628 17768 375 1 . 1 1 100 100 PHE CB C 97 43.100 43.100 41.589 1.511 17768 376 1 . 1 1 100 100 PHE H H 97 8.640 8.640 9.155 -0.515 17768 377 1 . 1 1 101 101 GLU N N 98 125.300 125.300 125.475 -0.175 17768 378 1 . 1 1 101 101 GLU HA H 98 3.430 3.430 3.684 -0.254 17768 379 1 . 1 1 101 101 GLU CA C 98 58.200 58.200 57.210 0.990 17768 380 1 . 1 1 101 101 GLU CB C 98 28.400 28.400 27.738 0.662 17768 381 1 . 1 1 101 101 GLU H H 98 8.640 8.640 8.807 -0.167 17768 382 1 . 1 1 102 102 GLY N N 99 107.100 107.100 104.908 2.192 17768 383 1 . 1 1 102 102 GLY CA C 99 45.700 45.700 44.735 0.965 17768 384 1 . 1 1 102 102 GLY H H 99 8.250 8.250 7.909 0.341 17768 385 1 . 1 1 103 103 PHE N N 100 120.200 120.200 122.380 -2.180 17768 386 1 . 1 1 103 103 PHE HA H 100 4.730 4.730 4.638 0.092 17768 387 1 . 1 1 103 103 PHE CA C 100 57.900 57.900 56.128 1.772 17768 388 1 . 1 1 103 103 PHE CB C 100 43.000 43.000 40.377 2.623 17768 389 1 . 1 1 103 103 PHE H H 100 8.310 8.310 7.760 0.550 17768 390 1 . 1 1 104 104 THR N N 101 116.100 116.100 119.333 -3.233 17768 391 1 . 1 1 104 104 THR HA H 101 4.970 4.970 4.735 0.235 17768 392 1 . 1 1 104 104 THR CA C 101 61.900 61.900 60.944 0.956 17768 393 1 . 1 1 104 104 THR CB C 101 71.400 71.400 70.424 0.976 17768 394 1 . 1 1 104 104 THR H H 101 8.250 8.250 8.200 0.050 17768 395 1 . 1 1 105 105 PHE N N 102 123.200 123.200 123.195 0.005 17768 396 1 . 1 1 105 105 PHE HA H 102 5.610 5.610 4.941 0.669 17768 397 1 . 1 1 105 105 PHE CA C 102 55.600 55.600 56.069 -0.469 17768 398 1 . 1 1 105 105 PHE CB C 102 42.600 42.600 41.349 1.251 17768 399 1 . 1 1 105 105 PHE H H 102 8.840 8.840 8.243 0.597 17768 400 1 . 1 1 106 106 VAL N N 103 120.000 120.000 122.962 -2.962 17768 401 1 . 1 1 106 106 VAL HA H 103 4.500 4.500 4.432 0.068 17768 402 1 . 1 1 106 106 VAL CA C 103 61.200 61.200 60.950 0.250 17768 403 1 . 1 1 106 106 VAL CB C 103 35.200 35.200 34.155 1.045 17768 404 1 . 1 1 106 106 VAL H H 103 8.460 8.460 8.689 -0.229 17768 405 1 . 1 1 107 107 ALA N N 104 130.400 130.400 130.852 -0.452 17768 406 1 . 1 1 107 107 ALA HA H 104 3.840 3.840 4.581 -0.741 17768 407 1 . 1 1 107 107 ALA CA C 104 52.400 52.400 51.538 0.863 17768 408 1 . 1 1 107 107 ALA CB C 104 17.800 17.800 19.669 -1.869 17768 409 1 . 1 1 107 107 ALA H H 104 9.210 9.210 8.684 0.526 17768 410 1 . 1 1 108 108 LYS N N 105 127.100 127.100 125.240 1.860 17768 411 1 . 1 1 108 108 LYS HA H 105 4.230 4.230 4.469 -0.239 17768 412 1 . 1 1 108 108 LYS CA C 105 56.200 56.200 55.627 0.573 17768 413 1 . 1 1 108 108 LYS H H 105 8.670 8.670 8.587 0.083 17768 414 1 . 1 1 115 115 VAL HA H 112 4.500 4.500 4.352 0.148 17768 415 1 . 1 1 115 115 VAL CA C 112 62.200 62.200 61.563 0.637 17768 416 1 . 1 1 115 115 VAL CB C 112 33.500 33.500 32.884 0.616 17768 417 1 . 1 1 116 116 ILE N N 113 125.200 125.200 126.029 -0.829 17768 418 1 . 1 1 116 116 ILE HA H 113 4.520 4.520 4.434 0.086 17768 419 1 . 1 1 116 116 ILE CA C 113 59.900 59.900 60.062 -0.162 17768 420 1 . 1 1 116 116 ILE CB C 113 41.700 41.700 40.203 1.497 17768 421 1 . 1 1 116 116 ILE H H 113 8.760 8.760 8.277 0.483 17768 422 1 . 1 1 117 117 THR N N 114 119.000 119.000 120.031 -1.031 17768 423 1 . 1 1 117 117 THR HA H 114 4.560 4.560 4.506 0.054 17768 424 1 . 1 1 117 117 THR CA C 114 62.300 62.300 61.951 0.349 17768 425 1 . 1 1 117 117 THR CB C 114 69.400 69.400 69.615 -0.215 17768 426 1 . 1 1 117 117 THR H H 114 8.380 8.380 8.303 0.077 17768 427 1 . 1 1 118 118 ASP N N 115 126.200 126.200 126.126 0.074 17768 428 1 . 1 1 118 118 ASP HA H 115 4.650 4.650 4.857 -0.207 17768 429 1 . 1 1 118 118 ASP CA C 115 54.500 54.500 53.497 1.003 17768 430 1 . 1 1 118 118 ASP CB C 115 43.300 43.300 42.596 0.704 17768 431 1 . 1 1 118 118 ASP H H 115 8.920 8.920 8.514 0.406 17768 432 1 . 1 1 119 119 THR HA H 116 3.990 3.990 4.134 -0.144 17768 433 1 . 1 1 119 119 THR CA C 116 64.800 64.800 64.414 0.386 17768 434 1 . 1 1 119 119 THR CB C 116 69.200 69.200 68.937 0.263 17768 435 1 . 1 1 120 120 ASP N N 117 120.500 120.500 120.349 0.151 17768 436 1 . 1 1 120 120 ASP CA C 117 54.800 54.800 54.035 0.765 17768 437 1 . 1 1 120 120 ASP CB C 117 39.700 39.700 40.966 -1.266 17768 438 1 . 1 1 120 120 ASP H H 117 8.360 8.360 8.118 0.242 17768 439 1 . 1 1 121 121 GLY N N 118 108.600 108.600 108.889 -0.289 17768 440 1 . 1 1 121 121 GLY CA C 118 45.800 45.800 45.219 0.581 17768 441 1 . 1 1 121 121 GLY H H 118 8.310 8.310 7.935 0.375 17768 442 1 . 1 1 122 122 VAL N N 119 118.600 118.600 119.026 -0.426 17768 443 1 . 1 1 122 122 VAL HA H 119 4.200 4.200 4.235 -0.035 17768 444 1 . 1 1 122 122 VAL CA C 119 63.200 63.200 61.333 1.867 17768 445 1 . 1 1 122 122 VAL CB C 119 36.000 36.000 32.804 3.196 17768 446 1 . 1 1 122 122 VAL H H 119 8.500 8.500 7.671 0.829 17768 447 1 . 1 1 123 123 THR N N 120 123.300 123.300 120.524 2.776 17768 448 1 . 1 1 123 123 THR HA H 120 4.030 4.030 4.305 -0.275 17768 449 1 . 1 1 123 123 THR CA C 120 64.800 64.800 62.786 2.014 17768 450 1 . 1 1 123 123 THR CB C 120 68.400 68.400 69.434 -1.034 17768 451 1 . 1 1 123 123 THR H H 120 9.700 9.700 8.288 1.412 17768 452 1 . 1 1 124 124 LYS N N 121 125.500 125.500 127.036 -1.536 17768 453 1 . 1 1 124 124 LYS HA H 121 4.550 4.550 4.547 0.003 17768 454 1 . 1 1 124 124 LYS CA C 121 54.300 54.300 55.372 -1.072 17768 455 1 . 1 1 124 124 LYS H H 121 8.650 8.650 8.519 0.131 17768 456 1 . 1 1 125 125 HIS N N 122 121.400 121.400 121.474 -0.074 17768 457 1 . 1 1 125 125 HIS HA H 122 5.080 5.080 5.155 -0.075 17768 458 1 . 1 1 125 125 HIS CA C 122 51.600 51.600 54.293 -2.693 17768 459 1 . 1 1 125 125 HIS CB C 122 31.600 31.600 32.072 -0.472 17768 460 1 . 1 1 125 125 HIS H H 122 8.580 8.580 8.350 0.230 17768 461 1 . 1 1 126 126 GLY N N 123 114.000 114.000 110.486 3.514 17768 462 1 . 1 1 126 126 GLY CA C 123 44.200 44.200 44.245 -0.045 17768 463 1 . 1 1 126 126 GLY H H 123 10.010 10.010 8.661 1.349 17768 464 1 . 1 1 127 127 ILE N N 124 124.000 124.000 124.643 -0.643 17768 465 1 . 1 1 127 127 ILE HA H 124 4.480 4.480 4.574 -0.094 17768 466 1 . 1 1 127 127 ILE CA C 124 60.700 60.700 59.255 1.445 17768 467 1 . 1 1 127 127 ILE CB C 124 41.100 41.100 39.736 1.364 17768 468 1 . 1 1 127 127 ILE H H 124 8.740 8.740 8.341 0.399 17768 469 1 . 1 1 128 128 ILE N N 125 126.200 126.200 129.964 -3.764 17768 470 1 . 1 1 128 128 ILE HA H 125 4.780 4.780 4.395 0.385 17768 471 1 . 1 1 128 128 ILE CA C 125 60.100 60.100 60.053 0.047 17768 472 1 . 1 1 128 128 ILE CB C 125 41.800 41.800 40.007 1.793 17768 473 1 . 1 1 128 128 ILE H H 125 8.640 8.640 8.832 -0.192 17768 474 1 . 1 1 129 129 LYS N N 126 126.300 126.300 128.415 -2.115 17768 475 1 . 1 1 129 129 LYS HA H 126 5.410 5.410 4.815 0.595 17768 476 1 . 1 1 129 129 LYS CA C 126 55.600 55.600 54.934 0.666 17768 477 1 . 1 1 129 129 LYS CB C 126 36.100 36.100 34.665 1.435 17768 478 1 . 1 1 129 129 LYS H H 126 8.990 8.990 8.450 0.540 17768 479 1 . 1 1 130 130 VAL N N 127 126.300 126.300 123.041 3.259 17768 480 1 . 1 1 130 130 VAL HA H 127 4.560 4.560 4.345 0.215 17768 481 1 . 1 1 130 130 VAL CA C 127 61.100 61.100 60.040 1.060 17768 482 1 . 1 1 130 130 VAL CB C 127 36.000 36.000 35.408 0.592 17768 483 1 . 1 1 130 130 VAL H H 127 8.880 8.880 8.802 0.078 17768 484 1 . 1 1 131 131 ARG N N 128 126.600 126.600 124.304 2.296 17768 485 1 . 1 1 131 131 ARG HA H 128 4.960 4.960 5.013 -0.053 17768 486 1 . 1 1 131 131 ARG CA C 128 55.600 55.600 54.097 1.503 17768 487 1 . 1 1 131 131 ARG CB C 128 32.600 32.600 33.088 -0.488 17768 488 1 . 1 1 131 131 ARG H H 128 8.720 8.720 8.122 0.598 17768 489 1 . 1 1 132 132 PHE N N 129 125.700 125.700 123.002 2.699 17768 490 1 . 1 1 132 132 PHE HA H 129 5.610 5.610 5.524 0.086 17768 491 1 . 1 1 132 132 PHE CA C 129 56.600 56.600 55.971 0.629 17768 492 1 . 1 1 132 132 PHE CB C 129 42.400 42.400 42.356 0.044 17768 493 1 . 1 1 132 132 PHE H H 129 9.720 9.720 9.091 0.629 17768 494 1 . 1 1 133 133 THR N N 130 114.700 114.700 117.527 -2.827 17768 495 1 . 1 1 133 133 THR HA H 130 5.070 5.070 4.986 0.084 17768 496 1 . 1 1 133 133 THR CA C 130 61.800 61.800 61.697 0.103 17768 497 1 . 1 1 133 133 THR CB C 130 71.100 71.100 71.608 -0.508 17768 498 1 . 1 1 133 133 THR H H 130 9.100 9.100 9.232 -0.132 17768 499 1 . 1 1 134 134 ILE N N 131 123.000 123.000 122.868 0.132 17768 500 1 . 1 1 134 134 ILE CA C 131 61.400 61.400 60.071 1.329 17768 501 1 . 1 1 134 134 ILE H H 131 8.400 8.400 8.345 0.055 17768 stop_ save_