============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 47 rings ring int. center anis. iso. PHE 3 1.000 -2.940 -14.636 -4.679 -99.200 -91.000 PHE 4 1.000 2.861 -10.894 -9.389 -99.200 -91.000 TRP 8 1.040 2.001 -3.092 -10.932 -99.200 -91.000 TRP6 8 1.020 3.845 -2.076 -9.854 -99.200 -91.000 HIS 11 0.900 5.642 -4.079 -18.853 -99.200 -91.000 PHE 16 1.000 5.221 -14.401 -12.297 -99.200 -91.000 TYR 20 0.840 14.614 -15.004 -8.837 -99.200 -91.000 PHE 21 1.000 8.473 -15.878 -8.528 -99.200 -91.000 PHE 27 1.000 12.283 -19.744 3.042 -99.200 -91.000 HIS 34 0.900 6.730 -27.861 8.598 -99.200 -91.000 TYR 35 0.840 8.901 -22.209 11.441 -99.200 -91.000 TYR 38 0.840 2.103 -12.584 10.656 -99.200 -91.000 HIS 42 0.900 -5.723 -12.568 1.100 -99.200 -91.000 PHE 45 1.000 3.587 -11.555 -5.211 -99.200 -91.000 TRP 47 1.040 4.295 -5.660 -3.845 -99.200 -91.000 TRP6 47 1.020 5.484 -5.799 -5.885 -99.200 -91.000 TYR 66 0.840 4.360 -2.625 9.952 -99.200 -91.000 HIS 67 0.900 8.560 -8.560 13.705 -99.200 -91.000 HIS 73 0.900 -2.503 -3.518 3.665 -99.200 -91.000 PHE 77 1.000 8.126 1.367 6.280 -99.200 -91.000 TYR 93 0.840 0.381 7.985 9.989 -99.200 -91.000 PHE 103 1.000 0.231 13.343 7.675 -99.200 -91.000 HIS 105 0.900 -2.283 9.300 13.896 -99.200 -91.000 HIS 108 0.900 -6.511 5.725 7.725 -99.200 -91.000 TRP 114 1.040 0.495 8.459 1.640 -99.200 -91.000 TRP6 114 1.020 2.102 7.835 3.260 -99.200 -91.000 HIS 131 0.900 5.334 -13.197 17.138 -99.200 -91.000 HIS 136 0.900 10.091 -16.090 5.284 -99.200 -91.000 TRP 141 1.040 10.407 -12.889 -0.640 -99.200 -91.000 TRP6 141 1.020 8.662 -12.849 -2.238 -99.200 -91.000 PHE 144 1.000 8.939 -10.556 -8.128 -99.200 -91.000 TRP 151 1.040 9.546 -2.854 -16.820 -99.200 -91.000 TRP6 151 1.020 8.058 -1.023 -16.608 -99.200 -91.000 PHE 161 1.000 13.706 4.317 -7.908 -99.200 -91.000 TRP 164 1.040 12.349 5.896 3.860 -99.200 -91.000 TRP6 164 1.020 10.044 6.125 4.341 -99.200 -91.000 TYR 167 0.840 19.350 -6.283 5.507 -99.200 -91.000 HIS 180 0.900 14.700 6.875 -12.864 -99.200 -91.000 HIS 181 0.900 15.530 13.514 -9.418 -99.200 -91.000 HIS 187 0.900 12.557 0.079 8.928 -99.200 -91.000 TYR 194 0.840 19.296 6.024 17.321 -99.200 -91.000 PHE 197 1.000 11.359 8.223 8.677 -99.200 -91.000 PHE 198 1.000 11.402 10.578 14.682 -99.200 -91.000 HIS 202 0.900 14.050 10.611 2.676 -99.200 -91.000 PHE 203 1.000 7.261 11.316 4.472 -99.200 -91.000 TRP 220 1.040 3.737 13.362 0.817 -99.200 -91.000 TRP6 220 1.020 4.400 11.140 0.322 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2oytA1 MET 82 HA 0.04 -0.11 0.21 -0.75 4.52 3.92 2oytA1 MET 82 HB2 0.03 -0.03 0.07 -0.04 2.15 2.18 2oytA1 MET 82 HB3 0.05 0.04 -0.07 -0.04 2.03 2.01 2oytA1 MET 82 HG2 0.04 -0.02 0.04 -0.04 2.63 2.64 2oytA1 MET 82 HG3 0.03 -0.02 0.03 -0.04 2.56 2.56 2oytA1 MET 82 HE3 0.04 0.01 -0.01 -0.04 2.10 2.10 2oytA1 GLU 83 H 0.07 0.14 0.03 -0.55 8.60 8.30 2oytA1 GLU 83 HA 0.13 0.19 0.69 -0.75 4.29 4.55 2oytA1 GLU 83 HB2 -0.01 0.09 -0.28 -0.04 2.09 1.85 2oytA1 GLU 83 HB3 0.02 -0.05 0.05 -0.04 1.99 1.97 2oytA1 GLU 83 HG2 -0.21 0.02 0.03 -0.04 2.34 2.13 2oytA1 GLU 83 HG3 -0.40 -0.33 0.16 -0.04 2.34 1.73 2oytA1 PHE 84 H 0.11 0.09 0.11 -0.55 8.34 8.10 2oytA1 PHE 84 HA 0.01 0.16 0.25 -0.75 4.62 4.29 2oytA1 PHE 84 HB2 0.07 -0.05 0.10 -0.04 3.15 3.23 2oytA1 PHE 84 HB3 0.11 -0.04 -0.03 -0.04 3.06 3.06 2oytA1 PHE 84 HD2 0.14 -0.02 -0.10 -0.04 7.28 7.26 2oytA1 PHE 84 HE2 0.10 0.01 -0.08 -0.04 7.38 7.37 2oytA1 PHE 84 HZ 0.09 -0.01 -0.08 -0.04 7.32 7.28 2oytA1 PHE 85 H 0.31 0.01 -0.07 -0.55 8.34 8.04 2oytA1 PHE 85 HA -0.14 0.12 0.69 -0.75 4.62 4.54 2oytA1 PHE 85 HB2 -0.01 -0.04 0.05 -0.04 3.15 3.10 2oytA1 PHE 85 HB3 0.02 0.07 -0.07 -0.04 3.06 3.03 2oytA1 PHE 85 HD2 -0.11 -0.04 -0.09 -0.04 7.28 7.00 2oytA1 PHE 85 HE2 -0.22 0.02 -0.09 -0.04 7.38 7.05 2oytA1 PHE 85 HZ -0.12 0.00 -0.09 -0.04 7.32 7.08 2oytA1 GLY 86 H -0.10 0.13 0.04 -0.55 8.43 7.95 2oytA1 GLY 86 HA2 0.09 0.12 0.59 -0.51 4.01 4.30 2oytA1 GLY 86 HA3 0.13 0.36 0.37 -0.51 4.01 4.36 2oytA1 GLU 87 H 0.12 0.21 0.15 -0.55 8.60 8.54 2oytA1 GLU 87 HA 0.07 0.11 0.23 -0.75 4.29 3.94 2oytA1 GLU 87 HB2 0.06 -0.01 0.17 -0.04 2.09 2.27 2oytA1 GLU 87 HB3 0.02 0.03 -0.00 -0.04 1.99 2.01 2oytA1 GLU 87 HG2 0.05 0.03 0.08 -0.04 2.34 2.47 2oytA1 GLU 87 HG3 0.03 0.05 0.04 -0.04 2.34 2.42 2oytA1 SER 88 H 0.13 0.13 -0.04 -0.55 8.46 8.14 2oytA1 SER 88 HA -0.08 0.13 0.40 -0.75 4.49 4.19 2oytA1 SER 88 HB2 -0.12 0.07 0.11 -0.04 3.95 3.96 2oytA1 SER 88 HB3 -0.00 0.07 0.14 -0.04 3.93 4.09 2oytA1 TRP 89 H 0.41 0.15 -0.32 -0.55 7.97 7.66 2oytA1 TRP 89 HA -0.10 0.12 0.52 -0.75 4.62 4.41 2oytA1 TRP 89 HB2 0.07 0.07 0.13 -0.04 3.23 3.47 2oytA1 TRP 89 HB3 0.09 0.01 0.01 -0.04 3.23 3.31 2oytA1 TRP 89 HD1 0.00 -0.15 0.06 -0.04 7.22 7.10 2oytA1 TRP 89 HE1 0.04 0.62 0.12 -0.04 10.20 10.93 2oytA1 TRP 89 HE3 0.27 -0.03 -0.02 -0.04 7.59 7.77 2oytA1 TRP 89 HZ2 0.12 0.06 -0.15 -0.04 7.44 7.43 2oytA1 TRP 89 HZ3 0.41 -0.02 -0.05 -0.04 7.13 7.43 2oytA1 TRP 89 HH2 0.21 -0.01 -0.03 -0.04 7.19 7.32 2oytA1 LYS 90 H 0.23 0.59 -0.08 -0.55 8.42 8.60 2oytA1 LYS 90 HA -0.22 -0.01 0.39 -0.75 4.32 3.72 2oytA1 LYS 90 HB2 0.11 0.07 -0.03 -0.04 1.87 1.98 2oytA1 LYS 90 HB3 -0.01 0.12 0.06 -0.04 1.79 1.93 2oytA1 LYS 90 HG2 -0.16 -0.07 0.02 -0.04 1.46 1.21 2oytA1 LYS 90 HG3 -0.03 -0.02 -0.04 -0.04 1.46 1.33 2oytA1 LYS 90 HD2 -0.09 0.02 -0.26 -0.04 1.69 1.31 2oytA1 LYS 90 HD3 -0.02 -0.02 -0.06 -0.04 1.68 1.54 2oytA1 LYS 90 HE2 -0.00 0.04 -0.04 -0.04 2.99 2.94 2oytA1 LYS 90 HE3 -0.03 0.00 -0.05 -0.04 2.99 2.87 2oytA1 LYS 91 H -0.13 0.54 -0.14 -0.55 8.42 8.14 2oytA1 LYS 91 HA -0.23 0.01 0.39 -0.75 4.32 3.73 2oytA1 LYS 91 HB2 -0.21 0.01 0.11 -0.04 1.87 1.74 2oytA1 LYS 91 HB3 -0.45 0.11 0.11 -0.04 1.79 1.52 2oytA1 LYS 91 HG2 -0.64 0.02 -0.17 -0.04 1.46 0.63 2oytA1 LYS 91 HG3 -0.25 -0.03 0.04 -0.04 1.46 1.17 2oytA1 LYS 91 HD2 -0.18 -0.04 -0.00 -0.04 1.69 1.42 2oytA1 LYS 91 HD3 -0.51 0.02 -0.01 -0.04 1.68 1.15 2oytA1 LYS 91 HE2 -0.02 0.00 -0.01 -0.04 2.99 2.92 2oytA1 LYS 91 HE3 -0.22 0.02 -0.04 -0.04 2.99 2.71 2oytA1 HIS 92 H -0.29 0.30 -0.45 -0.55 8.41 7.42 2oytA1 HIS 92 HA -0.23 0.16 0.73 -0.75 4.63 4.54 2oytA1 HIS 92 HB2 -0.98 0.06 0.11 -0.04 3.26 2.41 2oytA1 HIS 92 HB3 -1.42 -0.00 0.15 -0.04 3.20 1.88 2oytA1 HIS 92 HD2 -0.58 0.11 0.07 -0.04 6.97 6.52 2oytA1 HIS 92 HE1 0.16 -0.00 -0.03 -0.04 7.75 7.84 2oytA1 LEU 93 H -0.24 0.26 -0.15 -0.55 8.37 7.69 2oytA1 LEU 93 HA -0.13 0.20 0.92 -0.75 4.35 4.59 2oytA1 LEU 93 HB2 0.02 0.08 0.00 -0.04 1.64 1.70 2oytA1 LEU 93 HB3 0.07 -0.10 0.08 -0.04 1.64 1.64 2oytA1 LEU 93 HG -0.02 0.03 -0.27 -0.04 1.64 1.35 2oytA1 LEU 93 HD13 0.58 -0.03 -0.08 -0.04 0.93 1.36 2oytA1 LEU 93 HD23 -0.04 0.03 -0.09 -0.04 0.89 0.75 2oytA1 SER 94 H -0.42 0.42 0.06 -0.55 8.46 7.97 2oytA1 SER 94 HA -2.18 0.01 0.40 -0.75 4.49 1.95 2oytA1 SER 94 HB2 -0.39 -0.07 0.09 -0.04 3.95 3.55 2oytA1 SER 94 HB3 -0.45 0.15 0.15 -0.04 3.93 3.73 2oytA1 GLY 95 H -0.27 0.18 -0.42 -0.55 8.43 7.38 2oytA1 GLY 95 HA2 -0.13 0.07 0.42 -0.51 4.01 3.85 2oytA1 GLY 95 HA3 -0.10 0.09 0.21 -0.51 4.01 3.70 2oytA1 GLU 96 H -0.31 0.50 -0.37 -0.55 8.60 7.86 2oytA1 GLU 96 HA 0.06 0.08 0.62 -0.75 4.29 4.29 2oytA1 GLU 96 HB2 0.03 0.15 0.09 -0.04 2.09 2.32 2oytA1 GLU 96 HB3 0.31 -0.10 0.05 -0.04 1.99 2.20 2oytA1 GLU 96 HG2 0.01 0.04 0.04 -0.04 2.34 2.39 2oytA1 GLU 96 HG3 0.17 0.00 0.07 -0.04 2.34 2.54 2oytA1 PHE 97 H -0.46 0.41 -0.19 -0.55 8.34 7.54 2oytA1 PHE 97 HA -0.98 0.00 0.17 -0.75 4.62 3.06 2oytA1 PHE 97 HB2 -0.20 0.13 0.13 -0.04 3.15 3.16 2oytA1 PHE 97 HB3 -0.18 -0.02 0.01 -0.04 3.06 2.83 2oytA1 PHE 97 HD2 -0.83 -0.01 -0.02 -0.04 7.28 6.37 2oytA1 PHE 97 HE2 -0.41 -0.01 -0.04 -0.04 7.38 6.88 2oytA1 PHE 97 HZ -1.81 -0.04 -0.07 -0.04 7.32 5.36 2oytA1 GLY 98 H -0.00 0.18 -0.29 -0.55 8.43 7.77 2oytA1 GLY 98 HA2 0.05 0.09 0.44 -0.51 4.01 4.09 2oytA1 GLY 98 HA3 0.03 0.01 0.24 -0.51 4.01 3.78 2oytA1 LYS 99 H 0.02 0.35 -0.38 -0.55 8.42 7.85 2oytA1 LYS 99 HA 0.07 0.14 0.54 -0.75 4.32 4.32 2oytA1 LYS 99 HB2 0.07 0.12 0.17 -0.04 1.87 2.20 2oytA1 LYS 99 HB3 0.26 -0.12 0.08 -0.04 1.79 1.97 2oytA1 LYS 99 HG2 0.11 0.00 0.04 -0.04 1.46 1.57 2oytA1 LYS 99 HG3 0.08 0.11 0.08 -0.04 1.46 1.69 2oytA1 LYS 99 HD2 0.33 -0.04 0.08 -0.04 1.69 2.01 2oytA1 LYS 99 HD3 0.27 -0.07 0.03 -0.04 1.68 1.87 2oytA1 LYS 99 HE2 0.09 -0.02 0.00 -0.04 2.99 3.02 2oytA1 LYS 99 HE3 0.08 0.24 -0.04 -0.04 2.99 3.23 2oytA1 PRO 100 HA 0.04 0.09 0.42 -0.51 4.44 4.48 2oytA1 PRO 100 HB2 0.10 -0.02 0.09 -0.04 2.28 2.41 2oytA1 PRO 100 HB3 0.05 0.06 0.10 -0.04 2.02 2.18 2oytA1 PRO 100 HG2 0.07 0.05 0.11 -0.04 2.03 2.22 2oytA1 PRO 100 HG3 0.05 0.09 0.13 -0.04 2.03 2.26 2oytA1 PRO 100 HD2 0.11 0.07 0.24 -0.04 3.68 4.06 2oytA1 PRO 100 HD3 0.06 0.27 0.29 -0.04 3.65 4.24 2oytA1 TYR 101 H 0.27 0.15 -0.16 -0.55 8.29 7.99 2oytA1 TYR 101 HA 0.01 0.09 0.39 -0.75 4.56 4.30 2oytA1 TYR 101 HB2 0.04 -0.01 0.08 -0.04 3.06 3.13 2oytA1 TYR 101 HB3 0.07 0.02 0.09 -0.04 2.98 3.11 2oytA1 TYR 101 HD2 0.10 -0.06 -0.06 -0.04 7.15 7.09 2oytA1 TYR 101 HE2 0.29 0.05 -0.01 -0.04 6.85 7.13 2oytA1 PHE 102 H -0.50 0.34 -0.26 -0.55 8.34 7.37 2oytA1 PHE 102 HA -0.51 -0.01 0.43 -0.75 4.62 3.77 2oytA1 PHE 102 HB2 -0.83 -0.03 0.06 -0.04 3.15 2.31 2oytA1 PHE 102 HB3 -0.27 0.29 0.07 -0.04 3.06 3.11 2oytA1 PHE 102 HD2 -0.08 0.08 -0.10 -0.04 7.28 7.14 2oytA1 PHE 102 HE2 -0.49 -0.00 -0.05 -0.04 7.38 6.79 2oytA1 PHE 102 HZ -0.09 -0.01 -0.06 -0.04 7.32 7.12 2oytA1 ILE 103 H -0.01 0.42 -0.09 -0.55 8.25 8.02 2oytA1 ILE 103 HA -0.05 0.04 0.52 -0.75 4.18 3.95 2oytA1 ILE 103 HB 0.00 0.06 0.11 -0.04 1.89 2.02 2oytA1 ILE 103 HG12 0.03 -0.05 0.01 -0.04 1.49 1.45 2oytA1 ILE 103 HG13 0.10 0.08 0.01 -0.04 1.21 1.36 2oytA1 ILE 103 HG23 -0.01 -0.01 -0.09 -0.04 0.93 0.78 2oytA1 ILE 103 HD13 0.04 0.00 -0.23 -0.04 0.88 0.65 2oytA1 LYS 104 H -0.06 0.55 -0.12 -0.55 8.42 8.24 2oytA1 LYS 104 HA -0.04 0.02 0.45 -0.75 4.32 4.00 2oytA1 LYS 104 HB2 -0.02 0.07 0.14 -0.04 1.87 2.02 2oytA1 LYS 104 HB3 -0.03 -0.02 0.04 -0.04 1.79 1.74 2oytA1 LYS 104 HG2 -0.00 -0.03 0.03 -0.04 1.46 1.41 2oytA1 LYS 104 HG3 0.00 0.14 0.07 -0.04 1.46 1.63 2oytA1 LYS 104 HD2 0.02 -0.03 -0.05 -0.04 1.69 1.58 2oytA1 LYS 104 HD3 -0.00 -0.00 -0.00 -0.04 1.68 1.63 2oytA1 LYS 104 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 2oytA1 LYS 104 HE3 0.01 0.00 -0.01 -0.04 2.99 2.95 2oytA1 LEU 105 H -0.21 0.44 -0.19 -0.55 8.37 7.86 2oytA1 LEU 105 HA -0.21 0.12 0.60 -0.75 4.35 4.10 2oytA1 LEU 105 HB2 -0.32 0.02 0.18 -0.04 1.64 1.47 2oytA1 LEU 105 HB3 -0.60 0.11 0.25 -0.04 1.64 1.36 2oytA1 LEU 105 HG -1.05 0.03 -0.32 -0.04 1.64 0.26 2oytA1 LEU 105 HD13 -1.33 -0.08 -0.14 -0.04 0.93 -0.65 2oytA1 LEU 105 HD23 -1.31 -0.01 -0.19 -0.04 0.89 -0.66 2oytA1 MET 106 H -0.46 0.69 -0.01 -0.55 8.47 8.15 2oytA1 MET 106 HA -0.24 -0.03 0.39 -0.75 4.52 3.88 2oytA1 MET 106 HB2 -0.22 0.12 0.15 -0.04 2.15 2.16 2oytA1 MET 106 HB3 -0.13 -0.05 0.04 -0.04 2.03 1.85 2oytA1 MET 106 HG2 -1.11 0.22 0.10 -0.04 2.63 1.79 2oytA1 MET 106 HG3 -0.28 -0.02 0.01 -0.04 2.56 2.23 2oytA1 MET 106 HE3 0.12 -0.00 -0.00 -0.04 2.10 2.17 2oytA1 GLY 107 H -0.10 0.52 -0.25 -0.55 8.43 8.05 2oytA1 GLY 107 HA2 -0.03 0.01 0.49 -0.51 4.01 3.97 2oytA1 GLY 107 HA3 -0.02 0.09 0.30 -0.51 4.01 3.86 2oytA1 PHE 108 H 0.06 0.52 -0.18 -0.55 8.34 8.20 2oytA1 PHE 108 HA -0.06 -0.00 0.45 -0.75 4.62 4.26 2oytA1 PHE 108 HB2 -0.11 0.02 0.17 -0.04 3.15 3.19 2oytA1 PHE 108 HB3 -0.18 0.17 0.29 -0.04 3.06 3.29 2oytA1 PHE 108 HD2 -0.16 0.01 -0.01 -0.04 7.28 7.07 2oytA1 PHE 108 HE2 -0.51 -0.04 -0.04 -0.04 7.38 6.75 2oytA1 PHE 108 HZ -0.37 0.04 -0.05 -0.04 7.32 6.90 2oytA1 VAL 109 H -0.04 0.56 -0.08 -0.55 8.24 8.13 2oytA1 VAL 109 HA -0.29 -0.01 0.42 -0.75 4.13 3.49 2oytA1 VAL 109 HB 0.00 0.10 0.09 -0.04 2.12 2.27 2oytA1 VAL 109 HG13 0.14 -0.01 -0.11 -0.04 0.97 0.94 2oytA1 VAL 109 HG23 0.18 0.05 -0.02 -0.04 0.95 1.12 2oytA1 ALA 110 H -0.06 0.53 -0.17 -0.55 8.40 8.15 2oytA1 ALA 110 HA -0.02 -0.00 0.43 -0.75 4.34 3.99 2oytA1 ALA 110 HB3 -0.02 0.03 0.12 -0.04 1.41 1.50 2oytA1 GLU 111 H -0.07 0.52 -0.15 -0.55 8.60 8.35 2oytA1 GLU 111 HA 0.03 0.02 0.48 -0.75 4.29 4.06 2oytA1 GLU 111 HB2 0.01 0.03 0.12 -0.04 2.09 2.21 2oytA1 GLU 111 HB3 -0.06 0.11 0.16 -0.04 1.99 2.15 2oytA1 GLU 111 HG2 0.04 -0.02 -0.01 -0.04 2.34 2.30 2oytA1 GLU 111 HG3 0.07 -0.01 -0.15 -0.04 2.34 2.21 2oytA1 GLU 112 H -0.26 0.59 -0.09 -0.55 8.60 8.29 2oytA1 GLU 112 HA 0.13 -0.00 0.47 -0.75 4.29 4.13 2oytA1 GLU 112 HB2 -0.27 0.13 0.16 -0.04 2.09 2.07 2oytA1 GLU 112 HB3 0.02 -0.09 -0.09 -0.04 1.99 1.79 2oytA1 GLU 112 HG2 -0.87 0.07 0.04 -0.04 2.34 1.54 2oytA1 GLU 112 HG3 -1.47 -0.06 -0.08 -0.04 2.34 0.68 2oytA1 ARG 113 H -0.04 0.59 -0.15 -0.55 8.46 8.31 2oytA1 ARG 113 HA -0.01 0.07 0.46 -0.75 4.34 4.11 2oytA1 ARG 113 HB2 -0.02 0.13 0.14 -0.04 1.90 2.10 2oytA1 ARG 113 HB3 -0.02 -0.06 0.10 -0.04 1.80 1.78 2oytA1 ARG 113 HG2 -0.01 -0.09 0.03 -0.04 1.67 1.56 2oytA1 ARG 113 HG3 0.00 0.23 0.02 -0.04 1.67 1.88 2oytA1 ARG 113 HD2 0.02 -0.01 -0.01 -0.04 3.22 3.19 2oytA1 ARG 113 HD3 0.01 -0.03 0.04 -0.04 3.22 3.20 2oytA1 LYS 114 H -0.05 0.29 -0.46 -0.55 8.42 7.64 2oytA1 LYS 114 HA -0.18 0.04 0.58 -0.75 4.32 4.01 2oytA1 LYS 114 HB2 -0.20 0.19 0.17 -0.04 1.87 1.99 2oytA1 LYS 114 HB3 -0.51 -0.08 0.06 -0.04 1.79 1.22 2oytA1 LYS 114 HG2 -0.11 -0.06 0.04 -0.04 1.46 1.28 2oytA1 LYS 114 HG3 -0.07 0.23 0.07 -0.04 1.46 1.65 2oytA1 LYS 114 HD2 -0.02 -0.00 0.02 -0.04 1.69 1.65 2oytA1 LYS 114 HD3 -0.08 -0.05 0.02 -0.04 1.68 1.52 2oytA1 LYS 114 HE2 -0.03 -0.03 -0.02 -0.04 2.99 2.86 2oytA1 LYS 114 HE3 -0.02 0.03 -0.11 -0.04 2.99 2.85 2oytA1 HIS 115 H -0.04 0.28 -0.17 -0.55 8.41 7.93 2oytA1 HIS 115 HA -0.23 0.17 0.94 -0.75 4.63 4.75 2oytA1 HIS 115 HB2 -0.34 0.02 0.06 -0.04 3.26 2.97 2oytA1 HIS 115 HB3 -0.52 -0.07 0.10 -0.04 3.20 2.66 2oytA1 HIS 115 HD2 -0.06 0.36 0.06 -0.04 6.97 7.29 2oytA1 HIS 115 HE1 -0.05 -0.05 -0.02 -0.04 7.75 7.58 2oytA1 TYR 116 H 0.02 0.60 0.18 -0.55 8.29 8.53 2oytA1 TYR 116 HA -0.01 0.11 0.77 -0.75 4.56 4.67 2oytA1 TYR 116 HB2 -0.02 0.02 -0.07 -0.04 3.06 2.95 2oytA1 TYR 116 HB3 -0.03 -0.08 0.12 -0.04 2.98 2.95 2oytA1 TYR 116 HD2 0.02 0.01 0.03 -0.04 7.15 7.17 2oytA1 TYR 116 HE2 0.02 -0.02 -0.03 -0.04 6.85 6.78 2oytA1 THR 117 H 0.05 0.10 0.15 -0.55 8.28 8.04 2oytA1 THR 117 HA -0.11 0.20 0.87 -0.75 4.39 4.60 2oytA1 THR 117 HB -0.18 -0.08 0.16 -0.04 4.32 4.18 2oytA1 THR 117 HG23 -0.36 0.00 -0.10 -0.04 1.22 0.72 2oytA1 VAL 118 H -0.19 0.26 0.13 -0.55 8.24 7.90 2oytA1 VAL 118 HA -0.30 0.20 0.98 -0.75 4.13 4.26 2oytA1 VAL 118 HB -0.05 0.01 0.02 -0.04 2.12 2.05 2oytA1 VAL 118 HG13 -0.01 0.01 -0.20 -0.04 0.97 0.73 2oytA1 VAL 118 HG23 0.02 0.02 -0.39 -0.04 0.95 0.56 2oytA1 TYR 119 H -0.17 0.63 0.28 -0.55 8.29 8.47 2oytA1 TYR 119 HA -0.07 0.13 0.78 -0.75 4.56 4.64 2oytA1 TYR 119 HB2 -0.08 0.03 -0.00 -0.04 3.06 2.97 2oytA1 TYR 119 HB3 -0.07 -0.04 0.06 -0.04 2.98 2.89 2oytA1 TYR 119 HD2 -0.06 0.01 -0.15 -0.04 7.15 6.91 2oytA1 TYR 119 HE2 -0.12 0.04 -0.22 -0.04 6.85 6.51 2oytA1 PRO 120 HA 0.10 0.07 0.32 -0.51 4.44 4.43 2oytA1 PRO 120 HB2 -0.13 0.09 -0.14 -0.04 2.28 2.06 2oytA1 PRO 120 HB3 -0.07 -0.10 -0.35 -0.04 2.02 1.46 2oytA1 PRO 120 HG2 -0.19 0.05 -0.29 -0.04 2.03 1.56 2oytA1 PRO 120 HG3 -0.18 -0.03 -0.14 -0.04 2.03 1.64 2oytA1 PRO 120 HD2 -0.16 0.24 0.53 -0.04 3.68 4.25 2oytA1 PRO 120 HD3 -0.14 -0.05 0.04 -0.04 3.65 3.46 2oytA1 PRO 121 HA 0.00 0.20 0.55 -0.51 4.44 4.69 2oytA1 PRO 121 HB2 -0.30 -0.10 -0.02 -0.04 2.28 1.82 2oytA1 PRO 121 HB3 0.08 0.07 0.12 -0.04 2.02 2.26 2oytA1 PRO 121 HG2 -0.01 0.06 0.08 -0.04 2.03 2.12 2oytA1 PRO 121 HG3 0.06 0.07 0.11 -0.04 2.03 2.23 2oytA1 PRO 121 HD2 -0.09 0.13 0.18 -0.04 3.68 3.86 2oytA1 PRO 121 HD3 0.06 0.10 0.18 -0.04 3.65 3.95 2oytA1 PRO 122 HA -0.03 0.10 0.31 -0.51 4.44 4.31 2oytA1 PRO 122 HB2 0.14 0.01 0.04 -0.04 2.28 2.44 2oytA1 PRO 122 HB3 0.16 0.05 0.07 -0.04 2.02 2.26 2oytA1 PRO 122 HG2 0.09 0.07 0.09 -0.04 2.03 2.24 2oytA1 PRO 122 HG3 0.06 0.09 0.09 -0.04 2.03 2.23 2oytA1 PRO 122 HD2 0.09 0.08 0.20 -0.04 3.68 4.00 2oytA1 PRO 122 HD3 0.03 0.21 0.26 -0.04 3.65 4.10 2oytA1 HIS 123 H -0.04 0.13 -0.25 -0.55 8.41 7.70 2oytA1 HIS 123 HA -1.88 0.08 0.39 -0.75 4.63 2.46 2oytA1 HIS 123 HB2 -0.29 0.05 0.07 -0.04 3.26 3.05 2oytA1 HIS 123 HB3 -0.17 -0.01 0.04 -0.04 3.20 3.02 2oytA1 HIS 123 HD2 -0.08 0.03 -0.14 -0.04 6.97 6.74 2oytA1 HIS 123 HE1 -0.02 0.01 -0.02 -0.04 7.75 7.67 2oytA1 GLN 124 H -0.49 0.52 -0.55 -0.55 8.47 7.41 2oytA1 GLN 124 HA -0.32 0.22 0.85 -0.75 4.36 4.36 2oytA1 GLN 124 HB2 -0.39 0.05 -0.05 -0.04 2.15 1.72 2oytA1 GLN 124 HB3 -0.20 -0.05 -0.08 -0.04 2.02 1.65 2oytA1 GLN 124 HG2 -0.18 0.07 -0.02 -0.04 2.40 2.23 2oytA1 GLN 124 HG3 -0.95 -0.08 -0.31 -0.04 2.39 1.02 2oytA1 GLN 124 HE21 -0.00 0.00 0.01 -0.04 6.97 6.94 2oytA1 GLN 124 HE22 0.02 0.02 0.00 -0.04 7.69 7.69 2oytA1 VAL 125 H -0.33 0.34 -0.17 -0.55 8.24 7.52 2oytA1 VAL 125 HA -0.32 0.08 0.44 -0.75 4.13 3.57 2oytA1 VAL 125 HB -0.47 0.06 0.08 -0.04 2.12 1.75 2oytA1 VAL 125 HG13 -0.95 0.00 -0.12 -0.04 0.97 -0.14 2oytA1 VAL 125 HG23 -0.15 0.03 -0.08 -0.04 0.95 0.71 2oytA1 PHE 126 H -0.26 0.18 -0.34 -0.55 8.34 7.37 2oytA1 PHE 126 HA -0.82 0.18 0.75 -0.75 4.62 3.97 2oytA1 PHE 126 HB2 -0.57 0.13 -0.11 -0.04 3.15 2.56 2oytA1 PHE 126 HB3 -1.24 -0.07 0.07 -0.04 3.06 1.77 2oytA1 PHE 126 HD2 -0.20 0.03 -0.09 -0.04 7.28 6.98 2oytA1 PHE 126 HE2 0.40 0.01 -0.08 -0.04 7.38 7.67 2oytA1 PHE 126 HZ 0.48 -0.01 -0.08 -0.04 7.32 7.67 2oytA1 THR 127 H -0.24 0.39 -0.37 -0.55 8.28 7.52 2oytA1 THR 127 HA -0.20 0.10 0.38 -0.75 4.39 3.91 2oytA1 THR 127 HB -0.15 -0.06 0.03 -0.04 4.32 4.09 2oytA1 THR 127 HG23 -0.05 -0.03 -0.05 -0.04 1.22 1.06 2oytA1 TRP 128 H -0.10 0.28 -0.20 -0.55 7.97 7.39 2oytA1 TRP 128 HA -0.23 0.01 0.45 -0.75 4.62 4.10 2oytA1 TRP 128 HB2 -0.24 -0.10 0.05 -0.04 3.23 2.90 2oytA1 TRP 128 HB3 -0.20 0.24 0.24 -0.04 3.23 3.47 2oytA1 TRP 128 HD1 -0.26 0.27 0.24 -0.04 7.22 7.42 2oytA1 TRP 128 HE1 -0.30 0.16 0.13 -0.04 10.20 10.15 2oytA1 TRP 128 HE3 -0.50 -0.01 -0.22 -0.04 7.59 6.82 2oytA1 TRP 128 HZ2 0.73 -0.02 -0.07 -0.04 7.44 8.04 2oytA1 TRP 128 HZ3 0.34 0.01 -0.08 -0.04 7.13 7.36 2oytA1 TRP 128 HH2 0.55 0.00 -0.07 -0.04 7.19 7.63 2oytA1 THR 129 H -0.91 0.59 -0.48 -0.55 8.28 6.92 2oytA1 THR 129 HA -2.18 0.18 0.85 -0.75 4.39 2.48 2oytA1 THR 129 HB -0.69 -0.16 0.25 -0.04 4.32 3.67 2oytA1 THR 129 HG23 -1.55 -0.00 -0.03 -0.04 1.22 -0.40 2oytA1 GLN 130 H -0.33 0.62 -0.07 -0.55 8.47 8.15 2oytA1 GLN 130 HA -0.07 0.07 0.71 -0.75 4.36 4.31 2oytA1 GLN 130 HB2 -0.10 0.12 0.13 -0.04 2.15 2.26 2oytA1 GLN 130 HB3 -0.03 -0.03 0.14 -0.04 2.02 2.06 2oytA1 GLN 130 HG2 -0.07 -0.03 -0.18 -0.04 2.40 2.08 2oytA1 GLN 130 HG3 -0.23 0.03 -0.03 -0.04 2.39 2.13 2oytA1 GLN 130 HE21 0.02 -0.05 -0.04 -0.04 6.97 6.86 2oytA1 GLN 130 HE22 0.02 0.19 -0.04 -0.04 7.69 7.82 2oytA1 MET 131 H -0.07 0.08 -0.23 -0.55 8.47 7.70 2oytA1 MET 131 HA 0.05 0.17 0.58 -0.75 4.52 4.56 2oytA1 MET 131 HB2 0.06 0.06 -0.09 -0.04 2.15 2.14 2oytA1 MET 131 HB3 0.08 -0.03 -0.28 -0.04 2.03 1.76 2oytA1 MET 131 HG2 -0.03 0.13 -0.04 -0.04 2.63 2.65 2oytA1 MET 131 HG3 0.05 -0.09 -0.06 -0.04 2.56 2.42 2oytA1 MET 131 HE3 0.06 -0.01 0.01 -0.04 2.10 2.12 2oytA1 CYS 132 H 0.20 0.16 -0.03 -0.55 8.50 8.29 2oytA1 CYS 132 HA 0.15 0.10 0.40 -0.75 4.58 4.48 2oytA1 CYS 132 HB2 0.15 -0.00 0.07 -0.04 2.97 3.15 2oytA1 CYS 132 HB3 0.15 0.20 -0.10 -0.04 2.97 3.18 2oytA1 ASP 133 H 0.15 0.18 0.08 -0.55 8.40 8.27 2oytA1 ASP 133 HA 0.19 -0.01 0.59 -0.75 4.63 4.64 2oytA1 ASP 133 HB2 0.08 0.07 0.12 -0.04 2.71 2.95 2oytA1 ASP 133 HB3 0.06 0.05 0.07 -0.04 2.70 2.83 2oytA1 ILE 134 H -0.42 0.04 0.10 -0.55 8.25 7.43 2oytA1 ILE 134 HA -0.76 0.14 0.30 -0.75 4.18 3.10 2oytA1 ILE 134 HB -2.13 -0.08 -0.02 -0.04 1.89 -0.39 2oytA1 ILE 134 HG12 -0.59 0.08 -0.09 -0.04 1.49 0.86 2oytA1 ILE 134 HG13 -1.68 0.00 0.04 -0.04 1.21 -0.48 2oytA1 ILE 134 HG23 -0.61 0.02 -0.10 -0.04 0.93 0.20 2oytA1 ILE 134 HD13 -1.10 0.00 -0.03 -0.04 0.88 -0.29 2oytA1 LYS 135 H -0.08 -0.03 -0.28 -0.55 8.42 7.47 2oytA1 LYS 135 HA 0.09 0.21 0.47 -0.75 4.32 4.34 2oytA1 LYS 135 HB2 0.06 0.11 0.10 -0.04 1.87 2.09 2oytA1 LYS 135 HB3 0.08 -0.06 0.05 -0.04 1.79 1.82 2oytA1 LYS 135 HG2 0.02 -0.17 -0.06 -0.04 1.46 1.21 2oytA1 LYS 135 HG3 0.03 0.10 -0.26 -0.04 1.46 1.29 2oytA1 LYS 135 HD2 0.04 0.00 -0.03 -0.04 1.69 1.65 2oytA1 LYS 135 HD3 0.05 0.07 -0.01 -0.04 1.68 1.74 2oytA1 LYS 135 HE2 0.06 -0.00 0.01 -0.04 2.99 3.02 2oytA1 LYS 135 HE3 0.04 -0.08 0.00 -0.04 2.99 2.91 2oytA1 ASP 136 H 0.03 0.29 -0.48 -0.55 8.40 7.69 2oytA1 ASP 136 HA 0.04 0.20 0.65 -0.75 4.63 4.76 2oytA1 ASP 136 HB2 0.09 0.03 0.03 -0.04 2.71 2.82 2oytA1 ASP 136 HB3 0.06 0.05 0.10 -0.04 2.70 2.87 2oytA1 VAL 137 H 0.05 0.21 -0.40 -0.55 8.24 7.55 2oytA1 VAL 137 HA 0.11 0.03 0.58 -0.75 4.13 4.09 2oytA1 VAL 137 HB 0.06 0.11 0.06 -0.04 2.12 2.31 2oytA1 VAL 137 HG13 0.08 -0.03 -0.19 -0.04 0.97 0.78 2oytA1 VAL 137 HG23 0.29 -0.04 -0.05 -0.04 0.95 1.11 2oytA1 LYS 138 H 0.02 0.66 0.46 -0.55 8.42 9.00 2oytA1 LYS 138 HA -0.02 0.20 0.90 -0.75 4.32 4.65 2oytA1 LYS 138 HB2 -0.03 0.02 0.09 -0.04 1.87 1.91 2oytA1 LYS 138 HB3 -0.02 -0.05 0.03 -0.04 1.79 1.71 2oytA1 LYS 138 HG2 0.00 0.03 -0.10 -0.04 1.46 1.36 2oytA1 LYS 138 HG3 0.01 0.17 -0.17 -0.04 1.46 1.43 2oytA1 LYS 138 HD2 -0.01 -0.03 -0.01 -0.04 1.69 1.60 2oytA1 LYS 138 HD3 -0.00 -0.08 0.00 -0.04 1.68 1.56 2oytA1 LYS 138 HE2 -0.01 0.11 0.06 -0.04 2.99 3.11 2oytA1 LYS 138 HE3 -0.05 -0.07 -0.01 -0.04 2.99 2.82 2oytA1 VAL 139 H -0.02 0.45 0.41 -0.55 8.24 8.52 2oytA1 VAL 139 HA -0.12 0.19 1.00 -0.75 4.13 4.45 2oytA1 VAL 139 HB -0.01 -0.08 0.06 -0.04 2.12 2.05 2oytA1 VAL 139 HG13 0.06 -0.02 -0.12 -0.04 0.97 0.86 2oytA1 VAL 139 HG23 -0.02 0.01 -0.17 -0.04 0.95 0.73 2oytA1 VAL 140 H -0.25 0.84 0.34 -0.55 8.24 8.62 2oytA1 VAL 140 HA -0.04 0.18 1.00 -0.75 4.13 4.52 2oytA1 VAL 140 HB -0.32 -0.05 0.10 -0.04 2.12 1.80 2oytA1 VAL 140 HG13 0.08 -0.02 -0.23 -0.04 0.97 0.76 2oytA1 VAL 140 HG23 -0.22 0.01 -0.22 -0.04 0.95 0.47 2oytA1 ILE 141 H -0.04 0.56 0.16 -0.55 8.25 8.38 2oytA1 ILE 141 HA -0.41 0.19 1.03 -0.75 4.18 4.25 2oytA1 ILE 141 HB -0.06 -0.02 0.12 -0.04 1.89 1.89 2oytA1 ILE 141 HG12 -0.40 0.02 -0.05 -0.04 1.49 1.01 2oytA1 ILE 141 HG13 -0.02 -0.01 -0.19 -0.04 1.21 0.95 2oytA1 ILE 141 HG23 -0.93 -0.02 -0.17 -0.04 0.93 -0.23 2oytA1 ILE 141 HD13 0.15 -0.01 -0.11 -0.04 0.88 0.87 2oytA1 LEU 142 H -0.29 0.80 0.28 -0.55 8.37 8.61 2oytA1 LEU 142 HA -0.09 0.42 1.01 -0.75 4.35 4.94 2oytA1 LEU 142 HB2 0.00 0.00 -0.18 -0.04 1.64 1.42 2oytA1 LEU 142 HB3 -0.01 -0.04 0.08 -0.04 1.64 1.63 2oytA1 LEU 142 HG 0.01 -0.03 -0.13 -0.04 1.64 1.45 2oytA1 LEU 142 HD13 -0.07 -0.00 -0.35 -0.04 0.93 0.46 2oytA1 LEU 142 HD23 0.03 0.01 -0.07 -0.04 0.89 0.81 2oytA1 GLY 143 H -0.07 0.57 0.33 -0.55 8.43 8.72 2oytA1 GLY 143 HA2 0.31 0.29 0.95 -0.51 4.01 5.05 2oytA1 GLY 143 HA3 -0.01 -0.07 0.38 -0.51 4.01 3.81 2oytA1 GLN 144 H 0.16 0.11 0.20 -0.55 8.47 8.38 2oytA1 GLN 144 HA 0.06 0.07 0.54 -0.75 4.36 4.28 2oytA1 GLN 144 HB2 0.07 -0.02 0.14 -0.04 2.15 2.30 2oytA1 GLN 144 HB3 -0.07 -0.02 0.24 -0.04 2.02 2.13 2oytA1 GLN 144 HG2 -0.17 0.04 -0.23 -0.04 2.40 2.01 2oytA1 GLN 144 HG3 -0.17 -0.03 -0.00 -0.04 2.39 2.15 2oytA1 GLN 144 HE21 -0.14 0.04 -0.06 -0.04 6.97 6.77 2oytA1 GLN 144 HE22 -0.15 -0.04 -0.05 -0.04 7.69 7.42 2oytA1 ASP 145 H -0.15 0.22 0.20 -0.55 8.40 8.12 2oytA1 ASP 145 HA -0.22 0.41 0.51 -0.75 4.63 4.58 2oytA1 ASP 145 HB2 -0.14 0.18 0.06 -0.04 2.71 2.77 2oytA1 ASP 145 HB3 -0.13 0.00 -0.16 -0.04 2.70 2.37 2oytA1 PRO 146 HA -0.34 -0.05 0.34 -0.51 4.44 3.88 2oytA1 PRO 146 HB2 -0.09 0.13 -0.29 -0.04 2.28 1.98 2oytA1 PRO 146 HB3 -0.17 -0.05 -0.04 -0.04 2.02 1.71 2oytA1 PRO 146 HG2 -0.21 0.17 -0.44 -0.04 2.03 1.51 2oytA1 PRO 146 HG3 -0.29 0.08 -0.10 -0.04 2.03 1.67 2oytA1 PRO 146 HD2 -0.16 0.09 -0.26 -0.04 3.68 3.30 2oytA1 PRO 146 HD3 -0.26 0.39 -0.02 -0.04 3.65 3.72 2oytA1 TYR 147 H -0.33 0.07 0.13 -0.55 8.29 7.61 2oytA1 TYR 147 HA -0.22 0.01 0.52 -0.75 4.56 4.11 2oytA1 TYR 147 HB2 -0.17 -0.04 0.09 -0.04 3.06 2.90 2oytA1 TYR 147 HB3 -0.21 -0.02 0.02 -0.04 2.98 2.73 2oytA1 TYR 147 HD2 -0.12 0.04 -0.08 -0.04 7.15 6.96 2oytA1 TYR 147 HE2 0.02 0.06 -0.30 -0.04 6.85 6.59 2oytA1 HIS 148 H -0.44 0.08 0.11 -0.55 8.41 7.62 2oytA1 HIS 148 HA 0.17 0.28 0.60 -0.75 4.63 4.93 2oytA1 HIS 148 HB2 0.02 -0.08 0.07 -0.04 3.26 3.23 2oytA1 HIS 148 HB3 0.00 0.10 -0.19 -0.04 3.20 3.07 2oytA1 HIS 148 HD2 -0.01 0.00 -0.06 -0.04 6.97 6.85 2oytA1 HIS 148 HE1 0.06 0.07 -0.04 -0.04 7.75 7.79 2oytA1 GLY 149 H -0.19 -0.00 -0.18 -0.55 8.43 7.50 2oytA1 GLY 149 HA2 -0.05 0.20 0.83 -0.51 4.01 4.48 2oytA1 GLY 149 HA3 -0.12 0.06 0.28 -0.51 4.01 3.72 2oytA1 PRO 150 HA -0.41 0.02 0.43 -0.51 4.44 3.97 2oytA1 PRO 150 HB2 -0.00 0.08 -0.03 -0.04 2.28 2.29 2oytA1 PRO 150 HB3 0.10 0.04 0.09 -0.04 2.02 2.21 2oytA1 PRO 150 HG2 0.01 0.06 0.08 -0.04 2.03 2.14 2oytA1 PRO 150 HG3 0.10 0.07 0.08 -0.04 2.03 2.24 2oytA1 PRO 150 HD2 0.03 0.07 0.21 -0.04 3.68 3.95 2oytA1 PRO 150 HD3 0.09 0.15 0.19 -0.04 3.65 4.03 2oytA1 ASN 151 H -0.23 0.13 0.15 -0.55 8.53 8.04 2oytA1 ASN 151 HA -0.10 0.04 0.29 -0.75 4.76 4.24 2oytA1 ASN 151 HB2 -0.05 -0.07 -0.18 -0.04 2.88 2.55 2oytA1 ASN 151 HB3 -0.07 0.12 0.01 -0.04 2.79 2.81 2oytA1 ASN 151 HD21 -0.03 0.02 0.01 -0.04 7.03 6.99 2oytA1 ASN 151 HD22 -0.04 0.00 0.00 -0.04 7.74 7.66 2oytA1 GLN 152 H -0.32 0.12 -0.35 -0.55 8.47 7.38 2oytA1 GLN 152 HA -0.11 0.23 0.79 -0.75 4.36 4.51 2oytA1 GLN 152 HB2 -0.22 -0.03 -0.00 -0.04 2.15 1.86 2oytA1 GLN 152 HB3 -0.25 -0.08 -0.05 -0.04 2.02 1.61 2oytA1 GLN 152 HG2 -0.24 0.10 -0.11 -0.04 2.40 2.11 2oytA1 GLN 152 HG3 -0.21 0.26 -0.33 -0.04 2.39 2.07 2oytA1 GLN 152 HE21 -0.25 -0.09 0.00 -0.04 6.97 6.59 2oytA1 GLN 152 HE22 -0.24 0.16 -0.04 -0.04 7.69 7.53 2oytA1 ALA 153 H -0.12 0.12 0.08 -0.55 8.40 7.94 2oytA1 ALA 153 HA 0.09 0.05 0.48 -0.75 4.34 4.20 2oytA1 ALA 153 HB3 -0.05 -0.02 0.09 -0.04 1.41 1.39 2oytA1 HIS 154 H -0.04 0.09 0.22 -0.55 8.41 8.14 2oytA1 HIS 154 HA -0.12 0.17 0.61 -0.75 4.63 4.54 2oytA1 HIS 154 HB2 -0.08 0.01 0.18 -0.04 3.26 3.34 2oytA1 HIS 154 HB3 -0.06 0.12 -0.15 -0.04 3.20 3.07 2oytA1 HIS 154 HD2 0.01 0.34 -0.16 -0.04 6.97 7.12 2oytA1 HIS 154 HE1 -0.00 -0.02 -0.08 -0.04 7.75 7.59 2oytA1 GLY 155 H -0.20 -0.01 0.08 -0.55 8.43 7.76 2oytA1 GLY 155 HA2 -0.14 0.08 0.38 -0.51 4.01 3.82 2oytA1 GLY 155 HA3 -0.16 0.29 0.63 -0.51 4.01 4.27 2oytA1 LEU 156 H -0.48 0.07 -0.21 -0.55 8.37 7.20 2oytA1 LEU 156 HA -0.08 0.36 0.89 -0.75 4.35 4.77 2oytA1 LEU 156 HB2 -0.27 -0.11 0.01 -0.04 1.64 1.24 2oytA1 LEU 156 HB3 -0.02 0.07 -0.01 -0.04 1.64 1.64 2oytA1 LEU 156 HG -0.29 0.02 -0.33 -0.04 1.64 1.01 2oytA1 LEU 156 HD13 0.06 -0.00 -0.15 -0.04 0.93 0.80 2oytA1 LEU 156 HD23 0.02 0.07 -0.15 -0.04 0.89 0.79 2oytA1 CYS 157 H -0.12 0.51 -0.08 -0.55 8.50 8.27 2oytA1 CYS 157 HA -0.41 -0.08 0.20 -0.75 4.58 3.53 2oytA1 CYS 157 HB2 -0.57 -0.10 -0.13 -0.04 2.97 2.13 2oytA1 CYS 157 HB3 -0.26 0.03 -0.50 -0.04 2.97 2.20 2oytA1 PHE 158 H -0.71 0.05 0.13 -0.55 8.34 7.27 2oytA1 PHE 158 HA -0.26 -0.08 0.30 -0.75 4.62 3.83 2oytA1 PHE 158 HB2 0.13 0.26 -0.13 -0.04 3.15 3.37 2oytA1 PHE 158 HB3 0.10 -0.04 0.05 -0.04 3.06 3.12 2oytA1 PHE 158 HD2 0.04 0.05 -0.22 -0.04 7.28 7.11 2oytA1 PHE 158 HE2 -0.15 -0.01 -0.10 -0.04 7.38 7.08 2oytA1 PHE 158 HZ -0.14 -0.01 0.05 -0.04 7.32 7.17 2oytA1 SER 159 H 0.05 0.37 -0.54 -0.55 8.46 7.80 2oytA1 SER 159 HA 0.14 0.26 0.62 -0.75 4.49 4.77 2oytA1 SER 159 HB2 0.10 0.03 -0.02 -0.04 3.95 4.02 2oytA1 SER 159 HB3 0.05 0.04 0.02 -0.04 3.93 4.00 2oytA1 VAL 160 H 0.11 0.70 0.19 -0.55 8.24 8.69 2oytA1 VAL 160 HA 0.13 0.26 0.70 -0.75 4.13 4.47 2oytA1 VAL 160 HB -0.04 0.13 -0.00 -0.04 2.12 2.16 2oytA1 VAL 160 HG13 -0.06 0.02 -0.16 -0.04 0.97 0.73 2oytA1 VAL 160 HG23 -0.01 0.03 -0.22 -0.04 0.95 0.71 2oytA1 GLN 161 H -0.22 0.24 0.08 -0.55 8.47 8.03 2oytA1 GLN 161 HA -0.17 -0.06 0.52 -0.75 4.36 3.89 2oytA1 GLN 161 HB2 -0.22 0.07 0.09 -0.04 2.15 2.04 2oytA1 GLN 161 HB3 -0.18 0.09 0.07 -0.04 2.02 1.96 2oytA1 GLN 161 HG2 -0.53 -0.06 0.01 -0.04 2.40 1.78 2oytA1 GLN 161 HG3 -1.45 -0.05 -0.02 -0.04 2.39 0.83 2oytA1 GLN 161 HE21 -0.03 0.03 0.01 -0.04 6.97 6.94 2oytA1 GLN 161 HE22 -0.13 -0.05 0.00 -0.04 7.69 7.47 2oytA1 ARG 162 H -0.07 0.04 0.19 -0.55 8.46 8.07 2oytA1 ARG 162 HA -0.01 0.08 0.45 -0.75 4.34 4.10 2oytA1 ARG 162 HB2 -0.06 -0.01 0.12 -0.04 1.90 1.90 2oytA1 ARG 162 HB3 -0.04 0.07 0.06 -0.04 1.80 1.86 2oytA1 ARG 162 HG2 -0.02 0.07 0.09 -0.04 1.67 1.77 2oytA1 ARG 162 HG3 -0.08 -0.11 0.15 -0.04 1.67 1.59 2oytA1 ARG 162 HD2 -0.13 -0.02 0.05 -0.04 3.22 3.08 2oytA1 ARG 162 HD3 -0.10 0.05 0.03 -0.04 3.22 3.16 2oytA1 PRO 163 HA -0.00 0.02 0.33 -0.51 4.44 4.27 2oytA1 PRO 163 HB2 -0.01 0.03 0.13 -0.04 2.28 2.40 2oytA1 PRO 163 HB3 -0.01 0.01 0.09 -0.04 2.02 2.07 2oytA1 PRO 163 HG2 -0.02 0.03 -0.03 -0.04 2.03 1.97 2oytA1 PRO 163 HG3 -0.02 0.01 0.06 -0.04 2.03 2.04 2oytA1 PRO 163 HD2 -0.03 0.09 0.14 -0.04 3.68 3.85 2oytA1 PRO 163 HD3 -0.03 0.12 0.39 -0.04 3.65 4.09 2oytA1 VAL 164 H -0.03 0.40 0.06 -0.55 8.24 8.12 2oytA1 VAL 164 HA -0.03 0.04 0.34 -0.75 4.13 3.72 2oytA1 VAL 164 HB -0.05 0.02 0.02 -0.04 2.12 2.07 2oytA1 VAL 164 HG13 -0.09 0.02 -0.12 -0.04 0.97 0.75 2oytA1 VAL 164 HG23 -0.06 0.08 0.06 -0.04 0.95 0.99 2oytA1 PRO 165 HA 0.04 0.10 0.46 -0.51 4.44 4.52 2oytA1 PRO 165 HB2 -0.02 -0.02 -0.09 -0.04 2.28 2.11 2oytA1 PRO 165 HB3 0.01 0.02 0.05 -0.04 2.02 2.06 2oytA1 PRO 165 HG2 -0.02 -0.02 0.05 -0.04 2.03 2.00 2oytA1 PRO 165 HG3 -0.00 0.08 0.08 -0.04 2.03 2.15 2oytA1 PRO 165 HD2 -0.04 0.04 0.15 -0.04 3.68 3.78 2oytA1 PRO 165 HD3 -0.02 0.16 0.20 -0.04 3.65 3.95 2oytA1 PRO 166 HA -0.04 0.08 0.49 -0.51 4.44 4.47 2oytA1 PRO 166 HB2 0.12 -0.03 -0.01 -0.04 2.28 2.31 2oytA1 PRO 166 HB3 -0.03 -0.01 -0.02 -0.04 2.02 1.93 2oytA1 PRO 166 HG2 0.34 0.01 -0.10 -0.04 2.03 2.24 2oytA1 PRO 166 HG3 0.16 0.05 -0.37 -0.04 2.03 1.84 2oytA1 PRO 166 HD2 0.13 0.08 0.09 -0.04 3.68 3.94 2oytA1 PRO 166 HD3 0.11 0.17 0.04 -0.04 3.65 3.93 2oytA1 PRO 167 HA -0.13 0.20 0.49 -0.51 4.44 4.49 2oytA1 PRO 167 HB2 -0.30 -0.23 0.04 -0.04 2.28 1.75 2oytA1 PRO 167 HB3 -0.39 0.03 0.14 -0.04 2.02 1.75 2oytA1 PRO 167 HG2 -1.68 -0.03 0.01 -0.04 2.03 0.29 2oytA1 PRO 167 HG3 -0.55 0.16 0.05 -0.04 2.03 1.65 2oytA1 PRO 167 HD2 -0.15 0.04 0.19 -0.04 3.68 3.72 2oytA1 PRO 167 HD3 -0.19 0.31 0.21 -0.04 3.65 3.94 2oytA1 PRO 168 HA 0.02 0.13 0.42 -0.51 4.44 4.50 2oytA1 PRO 168 HB2 0.02 -0.08 0.12 -0.04 2.28 2.30 2oytA1 PRO 168 HB3 0.02 0.08 0.12 -0.04 2.02 2.20 2oytA1 PRO 168 HG2 0.00 0.04 0.11 -0.04 2.03 2.14 2oytA1 PRO 168 HG3 0.00 0.13 0.11 -0.04 2.03 2.23 2oytA1 PRO 168 HD2 -0.06 0.04 0.22 -0.04 3.68 3.84 2oytA1 PRO 168 HD3 -0.06 0.24 0.21 -0.04 3.65 4.00 2oytA1 SER 169 H 0.08 0.09 -0.19 -0.55 8.46 7.89 2oytA1 SER 169 HA -0.07 0.25 0.26 -0.75 4.49 4.18 2oytA1 SER 169 HB2 0.42 0.02 0.02 -0.04 3.95 4.36 2oytA1 SER 169 HB3 0.21 0.02 -0.13 -0.04 3.93 3.98 2oytA1 LEU 170 H 0.06 0.18 -0.23 -0.55 8.37 7.83 2oytA1 LEU 170 HA -0.16 0.02 0.43 -0.75 4.35 3.89 2oytA1 LEU 170 HB2 0.08 0.11 0.16 -0.04 1.64 1.95 2oytA1 LEU 170 HB3 -0.10 0.06 0.06 -0.04 1.64 1.62 2oytA1 LEU 170 HG -0.90 -0.02 -0.09 -0.04 1.64 0.59 2oytA1 LEU 170 HD13 -0.36 -0.02 0.03 -0.04 0.93 0.53 2oytA1 LEU 170 HD23 -0.06 0.08 0.16 -0.04 0.89 1.02 2oytA1 GLU 171 H -0.03 0.50 -0.20 -0.55 8.60 8.32 2oytA1 GLU 171 HA 0.15 0.04 0.47 -0.75 4.29 4.21 2oytA1 GLU 171 HB2 0.07 0.06 0.07 -0.04 2.09 2.25 2oytA1 GLU 171 HB3 0.14 -0.03 -0.01 -0.04 1.99 2.05 2oytA1 GLU 171 HG2 0.09 0.13 -0.15 -0.04 2.34 2.38 2oytA1 GLU 171 HG3 0.09 -0.00 -0.07 -0.04 2.34 2.32 2oytA1 ASN 172 H -0.02 0.49 -0.24 -0.55 8.53 8.21 2oytA1 ASN 172 HA 0.28 0.01 0.53 -0.75 4.76 4.83 2oytA1 ASN 172 HB2 -0.27 0.23 0.24 -0.04 2.88 3.04 2oytA1 ASN 172 HB3 -0.38 -0.12 0.04 -0.04 2.79 2.29 2oytA1 ASN 172 HD21 -0.01 -0.16 -0.04 -0.04 7.03 6.78 2oytA1 ASN 172 HD22 -0.22 0.57 -0.01 -0.04 7.74 8.05 2oytA1 ILE 173 H -0.18 0.49 -0.05 -0.55 8.25 7.96 2oytA1 ILE 173 HA 0.22 -0.03 0.47 -0.75 4.18 4.09 2oytA1 ILE 173 HB -0.17 0.15 0.19 -0.04 1.89 2.02 2oytA1 ILE 173 HG12 -0.16 -0.04 0.00 -0.04 1.49 1.25 2oytA1 ILE 173 HG13 -0.54 0.06 0.05 -0.04 1.21 0.74 2oytA1 ILE 173 HG23 0.30 -0.01 -0.14 -0.04 0.93 1.04 2oytA1 ILE 173 HD13 -0.35 -0.02 -0.09 -0.04 0.88 0.37 2oytA1 TYR 174 H -0.03 0.64 -0.16 -0.55 8.29 8.20 2oytA1 TYR 174 HA -0.05 0.01 0.39 -0.75 4.56 4.17 2oytA1 TYR 174 HB2 0.09 0.11 0.17 -0.04 3.06 3.39 2oytA1 TYR 174 HB3 0.16 -0.05 -0.01 -0.04 2.98 3.04 2oytA1 TYR 174 HD2 -0.10 -0.05 -0.06 -0.04 7.15 6.90 2oytA1 TYR 174 HE2 -0.13 0.03 -0.03 -0.04 6.85 6.68 2oytA1 LYS 175 H 0.23 0.52 -0.18 -0.55 8.42 8.43 2oytA1 LYS 175 HA 0.14 0.05 0.50 -0.75 4.32 4.25 2oytA1 LYS 175 HB2 0.30 0.07 0.23 -0.04 1.87 2.43 2oytA1 LYS 175 HB3 0.02 -0.06 -0.02 -0.04 1.79 1.70 2oytA1 LYS 175 HG2 0.08 -0.02 0.05 -0.04 1.46 1.52 2oytA1 LYS 175 HG3 0.15 0.09 0.02 -0.04 1.46 1.68 2oytA1 LYS 175 HD2 0.07 -0.03 -0.03 -0.04 1.69 1.66 2oytA1 LYS 175 HD3 -0.18 -0.02 -0.01 -0.04 1.68 1.43 2oytA1 LYS 175 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 2oytA1 LYS 175 HE3 0.04 0.00 -0.02 -0.04 2.99 2.97 2oytA1 GLU 176 H 0.26 0.57 -0.11 -0.55 8.60 8.77 2oytA1 GLU 176 HA 0.09 0.00 0.52 -0.75 4.29 4.16 2oytA1 GLU 176 HB2 0.25 0.01 0.10 -0.04 2.09 2.41 2oytA1 GLU 176 HB3 0.20 0.15 0.16 -0.04 1.99 2.46 2oytA1 GLU 176 HG2 -0.49 0.03 0.04 -0.04 2.34 1.87 2oytA1 GLU 176 HG3 0.04 -0.04 -0.14 -0.04 2.34 2.16 2oytA1 LEU 177 H -0.16 0.56 -0.16 -0.55 8.37 8.07 2oytA1 LEU 177 HA -0.47 -0.11 0.38 -0.75 4.35 3.40 2oytA1 LEU 177 HB2 -0.69 0.13 0.13 -0.04 1.64 1.16 2oytA1 LEU 177 HB3 -1.69 0.01 -0.10 -0.04 1.64 -0.18 2oytA1 LEU 177 HG -2.02 -0.08 -0.01 -0.04 1.64 -0.50 2oytA1 LEU 177 HD13 -0.55 0.02 -0.15 -0.04 0.93 0.20 2oytA1 LEU 177 HD23 -1.33 -0.02 -0.05 -0.04 0.89 -0.56 2oytA1 SER 178 H 0.03 0.41 -0.32 -0.55 8.46 8.03 2oytA1 SER 178 HA 0.22 0.22 0.42 -0.75 4.49 4.59 2oytA1 SER 178 HB2 0.21 0.00 0.08 -0.04 3.95 4.20 2oytA1 SER 178 HB3 0.09 0.04 0.09 -0.04 3.93 4.12 2oytA1 THR 179 H 0.01 0.26 -0.22 -0.55 8.28 7.78 2oytA1 THR 179 HA 0.01 0.15 0.65 -0.75 4.39 4.45 2oytA1 THR 179 HB -0.01 -0.04 0.05 -0.04 4.32 4.27 2oytA1 THR 179 HG23 -0.02 0.01 0.00 -0.04 1.22 1.17 2oytA1 ASP 180 H -0.03 0.38 -0.11 -0.55 8.40 8.09 2oytA1 ASP 180 HA -0.00 0.08 0.46 -0.75 4.63 4.41 2oytA1 ASP 180 HB2 -0.01 0.01 0.09 -0.04 2.71 2.76 2oytA1 ASP 180 HB3 -0.04 0.01 0.08 -0.04 2.70 2.71 2oytA1 ILE 181 H -0.02 0.72 -0.04 -0.55 8.25 8.36 2oytA1 ILE 181 HA 0.07 0.07 0.81 -0.75 4.18 4.38 2oytA1 ILE 181 HB 0.06 0.17 0.14 -0.04 1.89 2.22 2oytA1 ILE 181 HG12 -0.14 -0.10 -0.12 -0.04 1.49 1.08 2oytA1 ILE 181 HG13 -0.14 -0.03 -0.07 -0.04 1.21 0.93 2oytA1 ILE 181 HG23 0.21 -0.06 -0.11 -0.04 0.93 0.93 2oytA1 ILE 181 HD13 0.14 0.02 -0.22 -0.04 0.88 0.78 2oytA1 GLU 182 H 0.07 0.14 0.10 -0.55 8.60 8.36 2oytA1 GLU 182 HA 0.05 0.16 0.22 -0.75 4.29 3.98 2oytA1 GLU 182 HB2 0.04 0.03 0.12 -0.04 2.09 2.24 2oytA1 GLU 182 HB3 0.06 -0.08 0.12 -0.04 1.99 2.04 2oytA1 GLU 182 HG2 0.04 0.02 -0.18 -0.04 2.34 2.18 2oytA1 GLU 182 HG3 0.03 0.03 0.03 -0.04 2.34 2.40 2oytA1 ASP 183 H 0.11 -0.02 -0.22 -0.55 8.40 7.72 2oytA1 ASP 183 HA 0.06 0.18 0.46 -0.75 4.63 4.57 2oytA1 ASP 183 HB2 0.10 -0.05 -0.03 -0.04 2.71 2.69 2oytA1 ASP 183 HB3 0.06 0.01 0.08 -0.04 2.70 2.81 2oytA1 PHE 184 H 0.22 0.43 -0.38 -0.55 8.34 8.06 2oytA1 PHE 184 HA 0.05 -0.01 0.43 -0.75 4.62 4.33 2oytA1 PHE 184 HB2 0.06 -0.17 -0.06 -0.04 3.15 2.93 2oytA1 PHE 184 HB3 0.01 0.23 -0.12 -0.04 3.06 3.14 2oytA1 PHE 184 HD2 0.08 -0.08 -0.44 -0.04 7.28 6.80 2oytA1 PHE 184 HE2 0.07 0.09 -0.14 -0.04 7.38 7.36 2oytA1 PHE 184 HZ -0.24 -0.06 -0.06 -0.04 7.32 6.91 2oytA1 VAL 185 H -0.59 0.21 0.19 -0.55 8.24 7.50 2oytA1 VAL 185 HA -0.08 0.14 0.67 -0.75 4.13 4.11 2oytA1 VAL 185 HB -0.09 -0.04 0.07 -0.04 2.12 2.02 2oytA1 VAL 185 HG13 -0.03 0.02 -0.16 -0.04 0.97 0.76 2oytA1 VAL 185 HG23 -0.16 0.02 -0.06 -0.04 0.95 0.71 2oytA1 HIS 186 H -0.01 0.11 0.09 -0.55 8.41 8.05 2oytA1 HIS 186 HA -0.42 0.07 0.43 -0.75 4.63 3.95 2oytA1 HIS 186 HB2 -0.05 0.02 0.14 -0.04 3.26 3.33 2oytA1 HIS 186 HB3 -0.11 0.01 0.11 -0.04 3.20 3.17 2oytA1 HIS 186 HD2 0.14 0.01 0.01 -0.04 6.97 7.08 2oytA1 HIS 186 HE1 0.05 0.02 -0.05 -0.04 7.75 7.72 2oytA1 PRO 187 HA -0.19 0.18 0.49 -0.51 4.44 4.41 2oytA1 PRO 187 HB2 -0.49 -0.05 0.04 -0.04 2.28 1.74 2oytA1 PRO 187 HB3 -0.30 0.10 0.14 -0.04 2.02 1.91 2oytA1 PRO 187 HG2 -0.73 0.16 0.13 -0.04 2.03 1.55 2oytA1 PRO 187 HG3 -0.60 0.04 0.07 -0.04 2.03 1.50 2oytA1 PRO 187 HD2 -1.70 0.02 0.24 -0.04 3.68 2.20 2oytA1 PRO 187 HD3 -1.07 0.17 0.23 -0.04 3.65 2.93 2oytA1 GLY 188 H 0.22 0.06 -0.18 -0.55 8.43 7.98 2oytA1 GLY 188 HA2 0.18 -0.01 0.25 -0.51 4.01 3.91 2oytA1 GLY 188 HA3 0.10 0.14 0.49 -0.51 4.01 4.24 2oytA1 HIS 189 H -0.16 0.21 -0.07 -0.55 8.41 7.84 2oytA1 HIS 189 HA 0.07 0.18 0.40 -0.75 4.63 4.52 2oytA1 HIS 189 HB2 0.01 -0.10 0.15 -0.04 3.26 3.28 2oytA1 HIS 189 HB3 0.01 0.19 -0.12 -0.04 3.20 3.23 2oytA1 HIS 189 HD2 -0.02 0.27 -0.27 -0.04 6.97 6.90 2oytA1 HIS 189 HE1 -0.05 0.00 0.05 -0.04 7.75 7.71 2oytA1 GLY 190 H 0.16 0.27 0.09 -0.55 8.43 8.41 2oytA1 GLY 190 HA2 0.07 0.19 0.87 -0.51 4.01 4.62 2oytA1 GLY 190 HA3 0.05 0.04 0.34 -0.51 4.01 3.93 2oytA1 ASP 191 H 0.48 0.08 -0.03 -0.55 8.40 8.37 2oytA1 ASP 191 HA 0.10 0.05 0.54 -0.75 4.63 4.57 2oytA1 ASP 191 HB2 0.07 0.02 0.17 -0.04 2.71 2.93 2oytA1 ASP 191 HB3 0.14 0.01 0.18 -0.04 2.70 2.99 2oytA1 LEU 192 H 0.07 0.19 0.16 -0.55 8.37 8.23 2oytA1 LEU 192 HA -0.42 0.20 0.59 -0.75 4.35 3.98 2oytA1 LEU 192 HB2 0.01 0.02 0.03 -0.04 1.64 1.65 2oytA1 LEU 192 HB3 -0.27 -0.01 0.12 -0.04 1.64 1.44 2oytA1 LEU 192 HG -0.10 0.11 -0.09 -0.04 1.64 1.51 2oytA1 LEU 192 HD13 0.14 0.03 -0.14 -0.04 0.93 0.91 2oytA1 LEU 192 HD23 -1.01 0.01 -0.19 -0.04 0.89 -0.34 2oytA1 SER 193 H 0.05 0.10 -0.38 -0.55 8.46 7.69 2oytA1 SER 193 HA 0.09 0.07 0.39 -0.75 4.49 4.28 2oytA1 SER 193 HB2 0.05 0.01 -0.01 -0.04 3.95 3.96 2oytA1 SER 193 HB3 0.06 0.10 -0.01 -0.04 3.93 4.04 2oytA1 GLY 194 H 0.02 0.10 -0.25 -0.55 8.43 7.75 2oytA1 GLY 194 HA2 0.09 0.04 0.36 -0.51 4.01 4.00 2oytA1 GLY 194 HA3 0.08 0.15 0.35 -0.51 4.01 4.09 2oytA1 TRP 195 H 0.11 0.14 -0.24 -0.55 7.97 7.43 2oytA1 TRP 195 HA 0.00 0.13 0.50 -0.75 4.62 4.50 2oytA1 TRP 195 HB2 0.19 0.08 0.08 -0.04 3.23 3.54 2oytA1 TRP 195 HB3 0.14 -0.04 -0.06 -0.04 3.23 3.23 2oytA1 TRP 195 HD1 0.13 0.15 -0.22 -0.04 7.22 7.24 2oytA1 TRP 195 HE1 0.43 0.49 -0.05 -0.04 10.20 11.03 2oytA1 TRP 195 HE3 0.36 0.01 -0.06 -0.04 7.59 7.86 2oytA1 TRP 195 HZ2 0.20 0.06 -0.07 -0.04 7.44 7.60 2oytA1 TRP 195 HZ3 0.30 -0.04 -0.08 -0.04 7.13 7.27 2oytA1 TRP 195 HH2 0.05 -0.05 -0.10 -0.04 7.19 7.05 2oytA1 ALA 196 H 0.25 0.30 -0.06 -0.55 8.40 8.34 2oytA1 ALA 196 HA 0.19 0.32 0.44 -0.75 4.34 4.53 2oytA1 ALA 196 HB3 0.13 -0.02 0.10 -0.04 1.41 1.58 2oytA1 LYS 197 H 0.13 0.52 -0.19 -0.55 8.42 8.32 2oytA1 LYS 197 HA 0.10 0.27 0.42 -0.75 4.32 4.36 2oytA1 LYS 197 HB2 0.09 0.10 0.09 -0.04 1.87 2.10 2oytA1 LYS 197 HB3 0.07 -0.04 0.05 -0.04 1.79 1.83 2oytA1 LYS 197 HG2 0.07 0.09 0.11 -0.04 1.46 1.69 2oytA1 LYS 197 HG3 0.08 -0.04 0.06 -0.04 1.46 1.52 2oytA1 LYS 197 HD2 0.06 -0.03 -0.11 -0.04 1.69 1.57 2oytA1 LYS 197 HD3 0.05 -0.02 -0.01 -0.04 1.68 1.67 2oytA1 LYS 197 HE2 0.04 0.02 -0.00 -0.04 2.99 3.01 2oytA1 LYS 197 HE3 0.05 -0.05 -0.05 -0.04 2.99 2.90 2oytA1 GLN 198 H 0.11 0.30 -0.48 -0.55 8.47 7.86 2oytA1 GLN 198 HA 0.03 0.10 0.59 -0.75 4.36 4.33 2oytA1 GLN 198 HB2 -0.01 0.10 0.12 -0.04 2.15 2.33 2oytA1 GLN 198 HB3 -0.06 -0.05 0.16 -0.04 2.02 2.03 2oytA1 GLN 198 HG2 0.02 -0.04 0.04 -0.04 2.40 2.38 2oytA1 GLN 198 HG3 0.08 0.24 0.10 -0.04 2.39 2.77 2oytA1 GLN 198 HE21 0.12 0.30 0.06 -0.04 6.97 7.41 2oytA1 GLN 198 HE22 0.21 0.31 -0.09 -0.04 7.69 8.08 2oytA1 GLY 199 H 0.10 0.36 -0.53 -0.55 8.43 7.81 2oytA1 GLY 199 HA2 0.13 -0.02 0.13 -0.51 4.01 3.74 2oytA1 GLY 199 HA3 0.05 0.32 0.71 -0.51 4.01 4.59 2oytA1 VAL 200 H 0.10 0.34 -0.03 -0.55 8.24 8.10 2oytA1 VAL 200 HA 0.05 0.23 0.94 -0.75 4.13 4.60 2oytA1 VAL 200 HB 0.22 -0.07 -0.23 -0.04 2.12 2.00 2oytA1 VAL 200 HG13 0.20 -0.03 -0.29 -0.04 0.97 0.81 2oytA1 VAL 200 HG23 -0.18 0.02 -0.15 -0.04 0.95 0.59 2oytA1 LEU 201 H 0.11 0.66 0.25 -0.55 8.37 8.84 2oytA1 LEU 201 HA 0.19 0.07 0.60 -0.75 4.35 4.46 2oytA1 LEU 201 HB2 0.39 0.06 0.07 -0.04 1.64 2.12 2oytA1 LEU 201 HB3 0.14 0.01 0.23 -0.04 1.64 1.99 2oytA1 LEU 201 HG 0.07 -0.11 -0.24 -0.04 1.64 1.32 2oytA1 LEU 201 HD13 0.24 -0.01 -0.07 -0.04 0.93 1.05 2oytA1 LEU 201 HD23 0.35 0.00 -0.08 -0.04 0.89 1.11 2oytA1 LEU 202 H 0.12 0.20 0.20 -0.55 8.37 8.34 2oytA1 LEU 202 HA 0.06 0.23 0.89 -0.75 4.35 4.78 2oytA1 LEU 202 HB2 0.08 -0.06 0.27 -0.04 1.64 1.89 2oytA1 LEU 202 HB3 0.10 -0.03 0.11 -0.04 1.64 1.78 2oytA1 LEU 202 HG 0.22 0.23 -0.09 -0.04 1.64 1.96 2oytA1 LEU 202 HD13 0.23 0.01 -0.04 -0.04 0.93 1.08 2oytA1 LEU 202 HD23 0.41 0.01 -0.14 -0.04 0.89 1.14 2oytA1 LEU 203 H -0.09 0.68 0.14 -0.55 8.37 8.55 2oytA1 LEU 203 HA -0.50 0.13 0.78 -0.75 4.35 4.01 2oytA1 LEU 203 HB2 -0.27 -0.01 -0.12 -0.04 1.64 1.20 2oytA1 LEU 203 HB3 -0.18 0.02 -0.04 -0.04 1.64 1.41 2oytA1 LEU 203 HG -0.41 0.15 -0.20 -0.04 1.64 1.15 2oytA1 LEU 203 HD13 -1.54 -0.02 -0.00 -0.04 0.93 -0.68 2oytA1 LEU 203 HD23 -0.17 -0.01 -0.09 -0.04 0.89 0.58 2oytA1 ASN 204 H -0.48 0.24 0.09 -0.55 8.53 7.84 2oytA1 ASN 204 HA -0.19 0.02 0.61 -0.75 4.76 4.44 2oytA1 ASN 204 HB2 -0.36 0.06 -0.09 -0.04 2.88 2.46 2oytA1 ASN 204 HB3 -0.26 0.16 -0.32 -0.04 2.79 2.33 2oytA1 ASN 204 HD21 -0.51 -0.12 -0.27 -0.04 7.03 6.09 2oytA1 ASN 204 HD22 -0.36 0.11 -0.30 -0.04 7.74 7.15 2oytA1 ALA 205 H -0.07 0.51 0.07 -0.55 8.40 8.36 2oytA1 ALA 205 HA -0.02 0.05 0.37 -0.75 4.34 3.98 2oytA1 ALA 205 HB3 0.06 0.00 0.04 -0.04 1.41 1.47 2oytA1 VAL 206 H -0.12 0.46 0.02 -0.55 8.24 8.05 2oytA1 VAL 206 HA 0.00 0.03 0.76 -0.75 4.13 4.17 2oytA1 VAL 206 HB -0.07 0.05 0.13 -0.04 2.12 2.18 2oytA1 VAL 206 HG13 0.11 -0.00 -0.14 -0.04 0.97 0.89 2oytA1 VAL 206 HG23 0.13 -0.05 -0.09 -0.04 0.95 0.90 2oytA1 LEU 207 H -1.72 0.05 0.13 -0.55 8.37 6.29 2oytA1 LEU 207 HA -0.61 0.17 0.69 -0.75 4.35 3.85 2oytA1 LEU 207 HB2 -2.78 -0.05 0.04 -0.04 1.64 -1.20 2oytA1 LEU 207 HB3 -0.96 0.10 0.11 -0.04 1.64 0.85 2oytA1 LEU 207 HG -0.50 -0.01 -0.30 -0.04 1.64 0.78 2oytA1 LEU 207 HD13 0.14 0.00 -0.05 -0.04 0.93 0.98 2oytA1 LEU 207 HD23 -0.57 0.03 -0.02 -0.04 0.89 0.30 2oytA1 THR 208 H -0.57 -0.00 0.09 -0.55 8.28 7.25 2oytA1 THR 208 HA -0.16 0.42 0.82 -0.75 4.39 4.71 2oytA1 THR 208 HB 0.14 0.05 0.05 -0.04 4.32 4.52 2oytA1 THR 208 HG23 0.16 0.01 -0.16 -0.04 1.22 1.19 2oytA1 VAL 209 H -0.16 0.64 0.27 -0.55 8.24 8.43 2oytA1 VAL 209 HA -0.46 -0.05 0.57 -0.75 4.13 3.43 2oytA1 VAL 209 HB -0.11 0.00 -0.23 -0.04 2.12 1.75 2oytA1 VAL 209 HG13 0.04 0.04 -0.36 -0.04 0.97 0.65 2oytA1 VAL 209 HG23 -0.05 -0.01 -0.02 -0.04 0.95 0.83 2oytA1 ARG 210 H -0.43 0.07 0.10 -0.55 8.46 7.64 2oytA1 ARG 210 HA -0.24 0.19 0.78 -0.75 4.34 4.32 2oytA1 ARG 210 HB2 -0.08 -0.03 0.05 -0.04 1.90 1.79 2oytA1 ARG 210 HB3 -0.14 -0.02 0.09 -0.04 1.80 1.69 2oytA1 ARG 210 HG2 -0.15 0.12 -0.00 -0.04 1.67 1.59 2oytA1 ARG 210 HG3 -0.19 0.00 0.01 -0.04 1.67 1.45 2oytA1 ARG 210 HD2 -0.27 -0.02 -0.02 -0.04 3.22 2.87 2oytA1 ARG 210 HD3 -0.73 0.02 -0.01 -0.04 3.22 2.46 2oytA1 ALA 211 H -0.25 0.73 0.32 -0.55 8.40 8.65 2oytA1 ALA 211 HA -0.04 0.01 0.36 -0.75 4.34 3.92 2oytA1 ALA 211 HB3 -0.28 -0.01 0.11 -0.04 1.41 1.18 2oytA1 HIS 212 H -0.04 0.62 0.33 -0.55 8.41 8.77 2oytA1 HIS 212 HA 0.07 -0.06 0.34 -0.75 4.63 4.23 2oytA1 HIS 212 HB2 -0.00 0.18 -0.08 -0.04 3.26 3.32 2oytA1 HIS 212 HB3 0.01 -0.05 0.17 -0.04 3.20 3.28 2oytA1 HIS 212 HD2 0.06 0.06 -0.14 -0.04 6.97 6.90 2oytA1 HIS 212 HE1 0.09 -0.02 0.06 -0.04 7.75 7.84 2oytA1 GLN 213 H -0.17 0.45 -0.38 -0.55 8.47 7.82 2oytA1 GLN 213 HA -0.21 0.14 0.97 -0.75 4.36 4.50 2oytA1 GLN 213 HB2 -0.10 0.04 0.05 -0.04 2.15 2.09 2oytA1 GLN 213 HB3 -0.09 -0.04 0.01 -0.04 2.02 1.87 2oytA1 GLN 213 HG2 -0.06 -0.01 -0.03 -0.04 2.40 2.26 2oytA1 GLN 213 HG3 -0.03 0.07 -0.39 -0.04 2.39 2.00 2oytA1 GLN 213 HE21 -0.07 -0.02 -0.02 -0.04 6.97 6.82 2oytA1 GLN 213 HE22 -0.01 0.02 -0.04 -0.04 7.69 7.62 2oytA1 ALA 214 H -0.36 0.17 0.03 -0.55 8.40 7.69 2oytA1 ALA 214 HA 0.02 0.00 0.39 -0.75 4.34 3.99 2oytA1 ALA 214 HB3 0.02 0.00 0.07 -0.04 1.41 1.47 2oytA1 ASN 215 H -0.06 0.14 0.19 -0.55 8.53 8.25 2oytA1 ASN 215 HA -0.11 -0.02 0.32 -0.75 4.76 4.20 2oytA1 ASN 215 HB2 -0.19 -0.06 -0.40 -0.04 2.88 2.19 2oytA1 ASN 215 HB3 -0.19 0.13 0.11 -0.04 2.79 2.80 2oytA1 ASN 215 HD21 -1.93 -0.04 -0.00 -0.04 7.03 5.02 2oytA1 ASN 215 HD22 -0.82 0.06 -0.02 -0.04 7.74 6.93 2oytA1 SER 216 H -0.05 0.34 -0.20 -0.55 8.46 8.01 2oytA1 SER 216 HA 0.03 0.14 0.40 -0.75 4.49 4.30 2oytA1 SER 216 HB2 0.08 0.02 0.06 -0.04 3.95 4.07 2oytA1 SER 216 HB3 -0.03 0.06 0.04 -0.04 3.93 3.95 2oytA1 HIS 217 H 0.15 -0.00 -0.24 -0.55 8.41 7.77 2oytA1 HIS 217 HA 0.19 0.31 0.78 -0.75 4.63 5.17 2oytA1 HIS 217 HB2 0.18 0.20 -0.00 -0.04 3.26 3.59 2oytA1 HIS 217 HB3 0.44 -0.09 0.09 -0.04 3.20 3.60 2oytA1 HIS 217 HD2 0.17 0.08 -0.57 -0.04 6.97 6.60 2oytA1 HIS 217 HE1 -0.06 0.06 -0.18 -0.04 7.75 7.53 2oytA1 LYS 218 H 0.07 0.38 -0.40 -0.55 8.42 7.91 2oytA1 LYS 218 HA 0.11 -0.07 0.56 -0.75 4.32 4.16 2oytA1 LYS 218 HB2 -0.00 -0.09 0.11 -0.04 1.87 1.84 2oytA1 LYS 218 HB3 -0.10 -0.01 0.12 -0.04 1.79 1.76 2oytA1 LYS 218 HG2 -0.01 0.19 0.02 -0.04 1.46 1.62 2oytA1 LYS 218 HG3 0.03 -0.01 -0.31 -0.04 1.46 1.13 2oytA1 LYS 218 HD2 0.04 -0.08 -0.01 -0.04 1.69 1.60 2oytA1 LYS 218 HD3 -0.18 0.01 0.05 -0.04 1.68 1.52 2oytA1 LYS 218 HE2 0.02 0.07 -0.02 -0.04 2.99 3.01 2oytA1 LYS 218 HE3 0.06 -0.01 -0.05 -0.04 2.99 2.95 2oytA1 GLU 219 H 0.09 0.04 0.17 -0.55 8.60 8.35 2oytA1 GLU 219 HA 0.03 -0.08 0.35 -0.75 4.29 3.85 2oytA1 GLU 219 HB2 0.00 0.17 -0.30 -0.04 2.09 1.93 2oytA1 GLU 219 HB3 -0.01 0.05 0.22 -0.04 1.99 2.20 2oytA1 GLU 219 HG2 0.04 -0.01 0.05 -0.04 2.34 2.38 2oytA1 GLU 219 HG3 0.08 -0.08 -0.01 -0.04 2.34 2.29 2oytA1 ARG 220 H 0.01 -0.14 -0.08 -0.55 8.46 7.70 2oytA1 ARG 220 HA -0.24 0.30 0.89 -0.75 4.34 4.54 2oytA1 ARG 220 HB2 -0.18 0.02 -0.02 -0.04 1.90 1.68 2oytA1 ARG 220 HB3 -0.64 0.00 0.11 -0.04 1.80 1.23 2oytA1 ARG 220 HG2 -0.30 0.25 -0.52 -0.04 1.67 1.06 2oytA1 ARG 220 HG3 -0.69 -0.04 -0.11 -0.04 1.67 0.79 2oytA1 ARG 220 HD2 -1.93 -0.05 0.02 -0.04 3.22 1.21 2oytA1 ARG 220 HD3 -0.56 0.04 0.04 -0.04 3.22 2.70 2oytA1 GLY 221 H 0.03 -0.13 0.09 -0.55 8.43 7.88 2oytA1 GLY 221 HA2 0.13 0.02 0.33 -0.51 4.01 3.98 2oytA1 GLY 221 HA3 0.02 0.38 0.83 -0.51 4.01 4.72 2oytA1 TRP 222 H 0.14 0.13 0.09 -0.55 7.97 7.79 2oytA1 TRP 222 HA 0.30 0.14 0.46 -0.75 4.62 4.77 2oytA1 TRP 222 HB2 0.10 -0.03 0.25 -0.04 3.23 3.51 2oytA1 TRP 222 HB3 0.14 0.20 0.20 -0.04 3.23 3.72 2oytA1 TRP 222 HD1 0.13 0.24 0.10 -0.04 7.22 7.64 2oytA1 TRP 222 HE1 0.17 0.10 -0.02 -0.04 10.20 10.41 2oytA1 TRP 222 HE3 0.34 -0.03 0.06 -0.04 7.59 7.92 2oytA1 TRP 222 HZ2 -0.01 0.07 -0.13 -0.04 7.44 7.33 2oytA1 TRP 222 HZ3 0.20 0.04 -0.06 -0.04 7.13 7.26 2oytA1 TRP 222 HH2 -0.01 0.05 -0.09 -0.04 7.19 7.09 2oytA1 GLU 223 H 0.26 -0.08 -0.05 -0.55 8.60 8.18 2oytA1 GLU 223 HA 0.19 0.24 0.42 -0.75 4.29 4.38 2oytA1 GLU 223 HB2 0.10 -0.11 0.10 -0.04 2.09 2.14 2oytA1 GLU 223 HB3 0.09 0.12 -0.02 -0.04 1.99 2.13 2oytA1 GLU 223 HG2 0.12 0.09 0.04 -0.04 2.34 2.55 2oytA1 GLU 223 HG3 0.15 0.12 0.02 -0.04 2.34 2.59 2oytA1 GLN 224 H 0.08 0.04 -0.22 -0.55 8.47 7.82 2oytA1 GLN 224 HA -0.03 0.10 0.45 -0.75 4.36 4.13 2oytA1 GLN 224 HB2 -0.64 0.11 0.07 -0.04 2.15 1.64 2oytA1 GLN 224 HB3 -0.59 0.05 0.03 -0.04 2.02 1.46 2oytA1 GLN 224 HG2 -0.27 0.06 0.01 -0.04 2.40 2.15 2oytA1 GLN 224 HG3 -0.10 0.00 -0.01 -0.04 2.39 2.24 2oytA1 GLN 224 HE21 0.00 -0.00 -0.05 -0.04 6.97 6.88 2oytA1 GLN 224 HE22 -0.13 0.04 -0.01 -0.04 7.69 7.56 2oytA1 PHE 225 H 0.53 0.27 -0.22 -0.55 8.34 8.36 2oytA1 PHE 225 HA 0.47 0.07 0.49 -0.75 4.62 4.90 2oytA1 PHE 225 HB2 0.79 0.00 0.09 -0.04 3.15 3.99 2oytA1 PHE 225 HB3 0.74 0.07 0.17 -0.04 3.06 4.00 2oytA1 PHE 225 HD2 0.68 0.01 -0.07 -0.04 7.28 7.85 2oytA1 PHE 225 HE2 0.79 0.03 -0.06 -0.04 7.38 8.10 2oytA1 PHE 225 HZ 0.93 -0.01 -0.08 -0.04 7.32 8.12 2oytA1 THR 226 H 0.42 0.70 0.09 -0.55 8.28 8.94 2oytA1 THR 226 HA 0.06 0.02 0.55 -0.75 4.39 4.27 2oytA1 THR 226 HB 0.00 -0.07 0.04 -0.04 4.32 4.26 2oytA1 THR 226 HG23 0.07 0.03 0.03 -0.04 1.22 1.31 2oytA1 ASP 227 H 0.11 0.55 -0.19 -0.55 8.40 8.33 2oytA1 ASP 227 HA 0.03 0.02 0.57 -0.75 4.63 4.49 2oytA1 ASP 227 HB2 0.04 0.12 0.21 -0.04 2.71 3.04 2oytA1 ASP 227 HB3 0.02 -0.02 -0.03 -0.04 2.70 2.63 2oytA1 ALA 228 H 0.05 0.37 -0.31 -0.55 8.40 7.96 2oytA1 ALA 228 HA 0.07 0.02 0.44 -0.75 4.34 4.11 2oytA1 ALA 228 HB3 0.01 0.05 0.15 -0.04 1.41 1.58 2oytA1 VAL 229 H 0.00 0.26 -0.23 -0.55 8.24 7.72 2oytA1 VAL 229 HA 0.19 0.07 0.51 -0.75 4.13 4.14 2oytA1 VAL 229 HB 0.07 0.13 0.17 -0.04 2.12 2.45 2oytA1 VAL 229 HG13 0.37 -0.01 -0.13 -0.04 0.97 1.16 2oytA1 VAL 229 HG23 0.13 0.04 0.03 -0.04 0.95 1.11 2oytA1 VAL 230 H 0.09 0.53 -0.05 -0.55 8.24 8.26 2oytA1 VAL 230 HA 0.21 0.01 0.32 -0.75 4.13 3.92 2oytA1 VAL 230 HB 0.01 0.07 0.14 -0.04 2.12 2.29 2oytA1 VAL 230 HG13 -0.19 0.01 -0.20 -0.04 0.97 0.55 2oytA1 VAL 230 HG23 0.07 0.02 -0.02 -0.04 0.95 0.99 2oytA1 SER 231 H 0.07 0.62 -0.17 -0.55 8.46 8.43 2oytA1 SER 231 HA -0.00 0.07 0.39 -0.75 4.49 4.19 2oytA1 SER 231 HB2 0.02 0.02 0.11 -0.04 3.95 4.06 2oytA1 SER 231 HB3 0.07 0.02 0.12 -0.04 3.93 4.10 2oytA1 TRP 232 H 0.26 0.45 -0.25 -0.55 7.97 7.88 2oytA1 TRP 232 HA -0.03 0.01 0.47 -0.75 4.62 4.32 2oytA1 TRP 232 HB2 -0.01 0.10 0.19 -0.04 3.23 3.47 2oytA1 TRP 232 HB3 -0.02 0.05 0.14 -0.04 3.23 3.36 2oytA1 TRP 232 HD1 -0.03 0.00 0.08 -0.04 7.22 7.24 2oytA1 TRP 232 HE1 -0.24 -0.03 0.03 -0.04 10.20 9.92 2oytA1 TRP 232 HE3 -0.15 0.07 -0.38 -0.04 7.59 7.09 2oytA1 TRP 232 HZ2 -0.93 -0.02 -0.02 -0.04 7.44 6.42 2oytA1 TRP 232 HZ3 -0.25 0.11 -0.19 -0.04 7.13 6.75 2oytA1 TRP 232 HH2 -0.32 -0.03 -0.11 -0.04 7.19 6.69 2oytA1 LEU 233 H 0.31 0.45 -0.16 -0.55 8.37 8.42 2oytA1 LEU 233 HA 0.08 0.04 0.37 -0.75 4.35 4.09 2oytA1 LEU 233 HB2 0.24 0.08 0.09 -0.04 1.64 2.00 2oytA1 LEU 233 HB3 0.10 -0.02 -0.10 -0.04 1.64 1.58 2oytA1 LEU 233 HG 0.36 0.04 0.02 -0.04 1.64 2.01 2oytA1 LEU 233 HD13 0.23 -0.04 -0.13 -0.04 0.93 0.95 2oytA1 LEU 233 HD23 0.18 -0.01 -0.04 -0.04 0.89 0.98 2oytA1 ASN 234 H 0.03 0.66 -0.09 -0.55 8.53 8.58 2oytA1 ASN 234 HA -0.17 -0.04 0.39 -0.75 4.76 4.19 2oytA1 ASN 234 HB2 -0.10 0.01 0.08 -0.04 2.88 2.83 2oytA1 ASN 234 HB3 -0.04 0.13 0.17 -0.04 2.79 3.01 2oytA1 ASN 234 HD21 -0.01 -0.14 -0.00 -0.04 7.03 6.84 2oytA1 ASN 234 HD22 -0.03 0.04 -0.02 -0.04 7.74 7.69 2oytA1 GLN 235 H -0.17 0.35 -0.36 -0.55 8.47 7.74 2oytA1 GLN 235 HA -0.10 0.03 0.49 -0.75 4.36 4.03 2oytA1 GLN 235 HB2 -0.13 -0.04 0.10 -0.04 2.15 2.04 2oytA1 GLN 235 HB3 -0.32 0.10 0.18 -0.04 2.02 1.95 2oytA1 GLN 235 HG2 -0.21 -0.06 -0.01 -0.04 2.40 2.08 2oytA1 GLN 235 HG3 -0.23 0.02 -0.12 -0.04 2.39 2.03 2oytA1 GLN 235 HE21 -0.07 -0.07 0.04 -0.04 6.97 6.84 2oytA1 GLN 235 HE22 -0.10 0.09 0.13 -0.04 7.69 7.76 2oytA1 ASN 236 H -0.57 0.43 0.01 -0.55 8.53 7.86 2oytA1 ASN 236 HA -0.39 0.12 0.74 -0.75 4.76 4.48 2oytA1 ASN 236 HB2 -2.00 0.07 0.06 -0.04 2.88 0.98 2oytA1 ASN 236 HB3 -0.86 -0.08 0.14 -0.04 2.79 1.95 2oytA1 ASN 236 HD21 -0.98 -0.10 0.01 -0.04 7.03 5.93 2oytA1 ASN 236 HD22 -1.48 0.48 0.19 -0.04 7.74 6.89 2oytA1 SER 237 H -0.13 0.32 -0.21 -0.55 8.46 7.89 2oytA1 SER 237 HA -0.06 0.15 0.92 -0.75 4.49 4.75 2oytA1 SER 237 HB2 0.03 0.06 -0.03 -0.04 3.95 3.97 2oytA1 SER 237 HB3 0.03 0.00 0.08 -0.04 3.93 4.00 2oytA1 ASN 238 H 0.04 0.29 0.17 -0.55 8.53 8.47 2oytA1 ASN 238 HA -0.12 0.13 0.70 -0.75 4.76 4.72 2oytA1 ASN 238 HB2 -0.03 -0.03 0.05 -0.04 2.88 2.84 2oytA1 ASN 238 HB3 -0.06 0.03 0.02 -0.04 2.79 2.74 2oytA1 ASN 238 HD21 -0.06 -0.03 -0.06 -0.04 7.03 6.84 2oytA1 ASN 238 HD22 -0.05 -0.03 -0.06 -0.04 7.74 7.57 2oytA1 GLY 239 H -0.22 0.46 0.24 -0.55 8.43 8.36 2oytA1 GLY 239 HA2 -0.09 0.13 0.42 -0.51 4.01 3.96 2oytA1 GLY 239 HA3 0.05 0.03 0.38 -0.51 4.01 3.96 2oytA1 LEU 240 H 0.54 -0.01 -0.20 -0.55 8.37 8.15 2oytA1 LEU 240 HA -0.01 0.35 0.61 -0.75 4.35 4.54 2oytA1 LEU 240 HB2 -0.18 -0.11 -0.13 -0.04 1.64 1.18 2oytA1 LEU 240 HB3 -0.54 -0.05 -0.22 -0.04 1.64 0.79 2oytA1 LEU 240 HG 0.03 -0.04 -0.23 -0.04 1.64 1.36 2oytA1 LEU 240 HD13 -0.27 -0.02 -0.26 -0.04 0.93 0.34 2oytA1 LEU 240 HD23 -0.07 0.02 -0.20 -0.04 0.89 0.59 2oytA1 VAL 241 H -0.12 0.52 0.32 -0.55 8.24 8.42 2oytA1 VAL 241 HA 0.10 0.28 1.03 -0.75 4.13 4.79 2oytA1 VAL 241 HB -0.01 -0.10 0.22 -0.04 2.12 2.20 2oytA1 VAL 241 HG13 0.00 -0.03 -0.11 -0.04 0.97 0.79 2oytA1 VAL 241 HG23 0.08 0.06 -0.03 -0.04 0.95 1.01 2oytA1 PHE 242 H 0.23 0.62 0.17 -0.55 8.34 8.81 2oytA1 PHE 242 HA -0.05 0.14 0.92 -0.75 4.62 4.87 2oytA1 PHE 242 HB2 -0.03 -0.01 0.03 -0.04 3.15 3.11 2oytA1 PHE 242 HB3 -0.05 -0.03 -0.10 -0.04 3.06 2.83 2oytA1 PHE 242 HD2 -0.04 0.01 -0.22 -0.04 7.28 6.99 2oytA1 PHE 242 HE2 -0.30 -0.00 -0.17 -0.04 7.38 6.87 2oytA1 PHE 242 HZ -0.24 0.04 -0.21 -0.04 7.32 6.88 2oytA1 LEU 243 H -0.09 0.96 0.38 -0.55 8.37 9.08 2oytA1 LEU 243 HA -0.05 0.28 0.99 -0.75 4.35 4.81 2oytA1 LEU 243 HB2 -0.53 -0.09 0.26 -0.04 1.64 1.24 2oytA1 LEU 243 HB3 -0.12 -0.06 -0.01 -0.04 1.64 1.41 2oytA1 LEU 243 HG -0.11 0.09 -0.18 -0.04 1.64 1.40 2oytA1 LEU 243 HD13 -0.09 -0.03 -0.14 -0.04 0.93 0.64 2oytA1 LEU 243 HD23 -0.22 0.03 -0.15 -0.04 0.89 0.51 2oytA1 LEU 244 H 0.11 0.76 0.24 -0.55 8.37 8.94 2oytA1 LEU 244 HA 0.02 0.13 0.76 -0.75 4.35 4.51 2oytA1 LEU 244 HB2 0.11 -0.02 0.09 -0.04 1.64 1.78 2oytA1 LEU 244 HB3 0.09 -0.08 -0.32 -0.04 1.64 1.29 2oytA1 LEU 244 HG 0.06 0.10 -0.21 -0.04 1.64 1.55 2oytA1 LEU 244 HD13 -0.01 0.01 -0.17 -0.04 0.93 0.72 2oytA1 LEU 244 HD23 0.05 0.01 -0.36 -0.04 0.89 0.55 2oytA1 TRP 245 H 0.20 0.70 0.28 -0.55 7.97 8.60 2oytA1 TRP 245 HA 0.09 0.32 0.70 -0.75 4.62 4.97 2oytA1 TRP 245 HB2 0.12 -0.00 0.18 -0.04 3.23 3.49 2oytA1 TRP 245 HB3 -0.04 -0.10 -0.02 -0.04 3.23 3.04 2oytA1 TRP 245 HD1 0.12 0.07 -0.65 -0.04 7.22 6.72 2oytA1 TRP 245 HE1 0.36 0.00 -0.20 -0.04 10.20 10.32 2oytA1 TRP 245 HE3 -0.68 -0.11 -0.07 -0.04 7.59 6.69 2oytA1 TRP 245 HZ2 -0.50 -0.03 -0.11 -0.04 7.44 6.76 2oytA1 TRP 245 HZ3 -0.47 -0.01 -0.09 -0.04 7.13 6.51 2oytA1 TRP 245 HH2 0.18 0.02 -0.08 -0.04 7.19 7.27 2oytA1 GLY 246 H 0.24 0.68 0.18 -0.55 8.43 8.98 2oytA1 GLY 246 HA2 0.17 -0.06 0.41 -0.51 4.01 4.02 2oytA1 GLY 246 HA3 0.29 0.06 0.73 -0.51 4.01 4.57 2oytA1 SER 247 H 0.10 0.14 0.14 -0.55 8.46 8.29 2oytA1 SER 247 HA -0.00 0.15 0.27 -0.75 4.49 4.15 2oytA1 SER 247 HB2 -0.03 0.04 0.12 -0.04 3.95 4.05 2oytA1 SER 247 HB3 -0.07 -0.05 0.11 -0.04 3.93 3.88 2oytA1 TYR 248 H 0.26 0.02 -0.16 -0.55 8.29 7.86 2oytA1 TYR 248 HA 0.03 0.14 0.36 -0.75 4.56 4.33 2oytA1 TYR 248 HB2 0.03 -0.08 0.07 -0.04 3.06 3.04 2oytA1 TYR 248 HB3 0.02 0.06 0.00 -0.04 2.98 3.03 2oytA1 TYR 248 HD2 0.02 -0.05 0.03 -0.04 7.15 7.10 2oytA1 TYR 248 HE2 0.01 0.02 -0.01 -0.04 6.85 6.83 2oytA1 ALA 249 H 0.19 0.08 -0.34 -0.55 8.40 7.78 2oytA1 ALA 249 HA 0.08 0.07 0.42 -0.75 4.34 4.17 2oytA1 ALA 249 HB3 0.13 0.03 -0.24 -0.04 1.41 1.29 2oytA1 GLN 250 H 0.08 0.39 -0.45 -0.55 8.47 7.94 2oytA1 GLN 250 HA 0.03 0.04 0.23 -0.75 4.36 3.90 2oytA1 GLN 250 HB2 0.03 0.09 0.01 -0.04 2.15 2.24 2oytA1 GLN 250 HB3 0.02 -0.02 -0.00 -0.04 2.02 1.97 2oytA1 GLN 250 HG2 0.07 -0.01 -0.04 -0.04 2.40 2.37 2oytA1 GLN 250 HG3 0.11 0.00 -0.18 -0.04 2.39 2.28 2oytA1 GLN 250 HE21 0.09 -0.10 -0.26 -0.04 6.97 6.66 2oytA1 GLN 250 HE22 0.16 0.28 0.06 -0.04 7.69 8.15 2oytA1 LYS 251 H 0.01 0.29 -0.60 -0.55 8.42 7.56 2oytA1 LYS 251 HA -0.03 0.05 0.48 -0.75 4.32 4.07 2oytA1 LYS 251 HB2 0.03 0.19 0.07 -0.04 1.87 2.11 2oytA1 LYS 251 HB3 -0.00 -0.06 0.04 -0.04 1.79 1.74 2oytA1 LYS 251 HG2 -0.07 -0.02 0.03 -0.04 1.46 1.35 2oytA1 LYS 251 HG3 -0.10 0.13 0.07 -0.04 1.46 1.52 2oytA1 LYS 251 HD2 0.05 -0.01 0.05 -0.04 1.69 1.73 2oytA1 LYS 251 HD3 -0.00 -0.02 0.01 -0.04 1.68 1.62 2oytA1 LYS 251 HE2 -0.15 0.03 -0.03 -0.04 2.99 2.80 2oytA1 LYS 251 HE3 -0.47 -0.04 -0.08 -0.04 2.99 2.36 2oytA1 LYS 252 H -0.00 0.48 -0.35 -0.55 8.42 7.99 2oytA1 LYS 252 HA -0.03 0.09 0.54 -0.75 4.32 4.16 2oytA1 LYS 252 HB2 -0.02 0.20 0.04 -0.04 1.87 2.06 2oytA1 LYS 252 HB3 -0.06 -0.02 0.02 -0.04 1.79 1.69 2oytA1 LYS 252 HG2 0.00 -0.02 -0.05 -0.04 1.46 1.36 2oytA1 LYS 252 HG3 0.02 -0.06 -0.13 -0.04 1.46 1.25 2oytA1 LYS 252 HD2 0.02 0.05 -0.04 -0.04 1.69 1.67 2oytA1 LYS 252 HD3 0.02 0.03 -0.15 -0.04 1.68 1.54 2oytA1 LYS 252 HE2 0.06 0.01 -0.01 -0.04 2.99 3.00 2oytA1 LYS 252 HE3 0.04 -0.01 -0.04 -0.04 2.99 2.94 2oytA1 GLY 253 H -0.04 0.39 -0.41 -0.55 8.43 7.82 2oytA1 GLY 253 HA2 -0.11 0.04 0.27 -0.51 4.01 3.70 2oytA1 GLY 253 HA3 -0.05 0.10 0.24 -0.51 4.01 3.79 2oytA1 SER 254 H -0.05 0.19 -0.37 -0.55 8.46 7.68 2oytA1 SER 254 HA -0.04 0.10 0.36 -0.75 4.49 4.15 2oytA1 SER 254 HB2 -0.03 -0.01 0.05 -0.04 3.95 3.92 2oytA1 SER 254 HB3 -0.03 -0.02 0.05 -0.04 3.93 3.89 2oytA1 ALA 255 H -0.08 0.30 -0.36 -0.55 8.40 7.72 2oytA1 ALA 255 HA -0.05 0.09 0.52 -0.75 4.34 4.15 2oytA1 ALA 255 HB3 -0.06 0.00 0.04 -0.04 1.41 1.35 2oytA1 ILE 256 H -0.13 0.36 -0.50 -0.55 8.25 7.42 2oytA1 ILE 256 HA -0.17 0.13 0.76 -0.75 4.18 4.15 2oytA1 ILE 256 HB -0.24 0.08 -0.02 -0.04 1.89 1.67 2oytA1 ILE 256 HG12 -0.98 0.02 -0.20 -0.04 1.49 0.28 2oytA1 ILE 256 HG13 -0.39 0.01 -0.26 -0.04 1.21 0.53 2oytA1 ILE 256 HG23 -0.28 0.01 -0.31 -0.04 0.93 0.31 2oytA1 ILE 256 HD13 -0.75 -0.04 -0.21 -0.04 0.88 -0.15 2oytA1 ASP 257 H 0.04 0.21 0.10 -0.55 8.40 8.20 2oytA1 ASP 257 HA -0.03 0.05 0.60 -0.75 4.63 4.50 2oytA1 ASP 257 HB2 -0.01 0.12 0.15 -0.04 2.71 2.93 2oytA1 ASP 257 HB3 0.02 0.04 0.24 -0.04 2.70 2.95 2oytA1 ARG 258 H -0.03 0.17 0.24 -0.55 8.46 8.28 2oytA1 ARG 258 HA -0.01 0.13 0.19 -0.75 4.34 3.89 2oytA1 ARG 258 HB2 -0.01 -0.06 0.09 -0.04 1.90 1.88 2oytA1 ARG 258 HB3 0.00 0.00 0.15 -0.04 1.80 1.91 2oytA1 ARG 258 HG2 -0.03 0.12 0.16 -0.04 1.67 1.88 2oytA1 ARG 258 HG3 -0.02 -0.06 0.06 -0.04 1.67 1.61 2oytA1 ARG 258 HD2 -0.01 -0.08 0.02 -0.04 3.22 3.12 2oytA1 ARG 258 HD3 -0.04 0.02 -0.16 -0.04 3.22 2.99 2oytA1 LYS 259 H -0.05 -0.11 -0.23 -0.55 8.42 7.48 2oytA1 LYS 259 HA -0.02 0.22 0.89 -0.75 4.32 4.66 2oytA1 LYS 259 HB2 -0.05 -0.04 0.05 -0.04 1.87 1.78 2oytA1 LYS 259 HB3 -0.03 0.04 0.05 -0.04 1.79 1.80 2oytA1 LYS 259 HG2 -0.02 -0.11 -0.03 -0.04 1.46 1.25 2oytA1 LYS 259 HG3 -0.02 -0.00 0.01 -0.04 1.46 1.40 2oytA1 LYS 259 HD2 -0.00 0.02 0.01 -0.04 1.69 1.68 2oytA1 LYS 259 HD3 -0.00 0.10 -0.12 -0.04 1.68 1.62 2oytA1 LYS 259 HE2 -0.01 -0.03 -0.03 -0.04 2.99 2.88 2oytA1 LYS 259 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 2oytA1 ARG 260 H -0.13 -0.10 -0.06 -0.55 8.46 7.62 2oytA1 ARG 260 HA -0.23 0.07 0.50 -0.75 4.34 3.93 2oytA1 ARG 260 HB2 -0.19 -0.08 0.14 -0.04 1.90 1.73 2oytA1 ARG 260 HB3 -0.33 0.02 0.16 -0.04 1.80 1.61 2oytA1 ARG 260 HG2 -0.85 -0.04 0.00 -0.04 1.67 0.73 2oytA1 ARG 260 HG3 -0.28 -0.04 0.15 -0.04 1.67 1.45 2oytA1 ARG 260 HD2 -0.14 -0.11 0.09 -0.04 3.22 3.01 2oytA1 ARG 260 HD3 -0.16 0.01 0.11 -0.04 3.22 3.14 2oytA1 HIS 261 H -0.15 0.51 0.01 -0.55 8.41 8.24 2oytA1 HIS 261 HA -0.30 0.13 0.81 -0.75 4.63 4.51 2oytA1 HIS 261 HB2 0.08 -0.00 -0.13 -0.04 3.26 3.17 2oytA1 HIS 261 HB3 0.24 0.04 -0.02 -0.04 3.20 3.42 2oytA1 HIS 261 HD2 -0.01 -0.14 0.05 -0.04 6.97 6.83 2oytA1 HIS 261 HE1 -0.02 0.02 -0.71 -0.04 7.75 7.00 2oytA1 HIS 262 H 0.13 0.73 0.19 -0.55 8.41 8.91 2oytA1 HIS 262 HA 0.07 0.21 0.89 -0.75 4.63 5.04 2oytA1 HIS 262 HB2 0.04 -0.05 0.14 -0.04 3.26 3.35 2oytA1 HIS 262 HB3 0.02 -0.03 -0.04 -0.04 3.20 3.11 2oytA1 HIS 262 HD2 0.03 0.11 -0.23 -0.04 6.97 6.84 2oytA1 HIS 262 HE1 -0.00 0.00 -0.09 -0.04 7.75 7.62 2oytA1 VAL 263 H 0.10 0.27 0.13 -0.55 8.24 8.19 2oytA1 VAL 263 HA 0.13 0.20 0.90 -0.75 4.13 4.61 2oytA1 VAL 263 HB 0.03 0.00 0.12 -0.04 2.12 2.23 2oytA1 VAL 263 HG13 0.02 -0.03 -0.18 -0.04 0.97 0.74 2oytA1 VAL 263 HG23 -0.02 0.02 -0.19 -0.04 0.95 0.73 2oytA1 LEU 264 H 0.00 0.76 0.38 -0.55 8.37 8.97 2oytA1 LEU 264 HA -0.04 0.16 0.90 -0.75 4.35 4.61 2oytA1 LEU 264 HB2 -0.51 -0.06 0.10 -0.04 1.64 1.13 2oytA1 LEU 264 HB3 -0.64 -0.01 0.01 -0.04 1.64 0.96 2oytA1 LEU 264 HG -0.11 0.06 -0.22 -0.04 1.64 1.33 2oytA1 LEU 264 HD13 -0.28 -0.01 -0.11 -0.04 0.93 0.50 2oytA1 LEU 264 HD23 -0.07 0.05 -0.15 -0.04 0.89 0.68 2oytA1 GLN 265 H 0.09 0.27 0.14 -0.55 8.47 8.42 2oytA1 GLN 265 HA 0.24 0.22 1.04 -0.75 4.36 5.10 2oytA1 GLN 265 HB2 0.07 0.00 0.05 -0.04 2.15 2.24 2oytA1 GLN 265 HB3 0.10 0.00 -0.00 -0.04 2.02 2.08 2oytA1 GLN 265 HG2 0.07 0.01 -0.21 -0.04 2.40 2.23 2oytA1 GLN 265 HG3 0.05 -0.01 -0.43 -0.04 2.39 1.96 2oytA1 GLN 265 HE21 0.01 -0.01 -0.04 -0.04 6.97 6.89 2oytA1 GLN 265 HE22 0.02 0.07 -0.08 -0.04 7.69 7.65 2oytA1 THR 266 H 0.31 0.53 0.26 -0.55 8.28 8.84 2oytA1 THR 266 HA 0.02 0.16 0.50 -0.75 4.39 4.32 2oytA1 THR 266 HB -0.17 0.09 -0.26 -0.04 4.32 3.94 2oytA1 THR 266 HG23 -0.46 0.05 -0.21 -0.04 1.22 0.55 2oytA1 ALA 267 H -0.07 0.18 -0.04 -0.55 8.40 7.92 2oytA1 ALA 267 HA 0.02 -0.05 0.43 -0.75 4.34 3.99 2oytA1 ALA 267 HB3 -0.10 0.02 -0.08 -0.04 1.41 1.21 2oytA1 HIS 268 H 0.12 0.02 0.11 -0.55 8.41 8.12 2oytA1 HIS 268 HA 0.02 0.17 0.38 -0.75 4.63 4.45 2oytA1 HIS 268 HB2 0.09 -0.05 0.08 -0.04 3.26 3.35 2oytA1 HIS 268 HB3 0.00 -0.03 0.08 -0.04 3.20 3.21 2oytA1 HIS 268 HD2 0.23 0.18 0.12 -0.04 6.97 7.45 2oytA1 HIS 268 HE1 0.20 0.01 0.02 -0.04 7.75 7.93 2oytA1 PRO 269 HA -1.04 0.11 0.35 -0.51 4.44 3.35 2oytA1 PRO 269 HB2 -0.91 0.14 0.07 -0.04 2.28 1.54 2oytA1 PRO 269 HB3 -2.65 0.07 0.03 -0.04 2.02 -0.58 2oytA1 PRO 269 HG2 -0.75 -0.07 -0.03 -0.04 2.03 1.14 2oytA1 PRO 269 HG3 -1.33 0.10 -0.00 -0.04 2.03 0.75 2oytA1 PRO 269 HD2 -1.13 0.00 0.17 -0.04 3.68 2.68 2oytA1 PRO 269 HD3 -0.81 0.25 0.16 -0.04 3.65 3.21 2oytA1 SER 270 H 0.31 -0.00 -0.43 -0.55 8.46 7.80 2oytA1 SER 270 HA 0.06 0.08 0.52 -0.75 4.49 4.40 2oytA1 SER 270 HB2 0.26 0.02 0.08 -0.04 3.95 4.27 2oytA1 SER 270 HB3 0.19 -0.01 0.02 -0.04 3.93 4.09 2oytA1 PRO 271 HA 0.02 0.10 0.42 -0.51 4.44 4.47 2oytA1 PRO 271 HB2 0.04 0.03 0.00 -0.04 2.28 2.31 2oytA1 PRO 271 HB3 0.05 0.10 0.08 -0.04 2.02 2.21 2oytA1 PRO 271 HG2 0.03 0.05 0.08 -0.04 2.03 2.15 2oytA1 PRO 271 HG3 0.03 0.13 0.05 -0.04 2.03 2.20 2oytA1 PRO 271 HD2 0.05 0.05 0.19 -0.04 3.68 3.93 2oytA1 PRO 271 HD3 0.01 0.13 0.04 -0.04 3.65 3.80 2oytA1 LEU 272 H 0.06 0.02 -0.39 -0.55 8.37 7.51 2oytA1 LEU 272 HA 0.10 0.15 0.42 -0.75 4.35 4.27 2oytA1 LEU 272 HB2 0.05 -0.07 -0.02 -0.04 1.64 1.56 2oytA1 LEU 272 HB3 0.07 0.06 0.05 -0.04 1.64 1.78 2oytA1 LEU 272 HG 0.06 -0.09 0.01 -0.04 1.64 1.58 2oytA1 LEU 272 HD13 0.05 0.01 0.00 -0.04 0.93 0.95 2oytA1 LEU 272 HD23 0.05 0.03 -0.02 -0.04 0.89 0.91 2oytA1 SER 273 H 0.04 0.41 -0.31 -0.55 8.46 8.06 2oytA1 SER 273 HA -0.07 0.23 0.91 -0.75 4.49 4.81 2oytA1 SER 273 HB2 -0.05 -0.09 0.08 -0.04 3.95 3.85 2oytA1 SER 273 HB3 0.01 0.00 -0.11 -0.04 3.93 3.79 2oytA1 VAL 274 H -0.05 0.41 0.04 -0.55 8.24 8.09 2oytA1 VAL 274 HA -0.30 0.07 0.16 -0.75 4.13 3.30 2oytA1 VAL 274 HB -0.37 0.17 -0.23 -0.04 2.12 1.65 2oytA1 VAL 274 HG13 -0.09 0.03 -0.05 -0.04 0.97 0.82 2oytA1 VAL 274 HG23 -1.18 -0.04 -0.06 -0.04 0.95 -0.37 2oytA1 TYR 275 H 0.23 0.19 -0.32 -0.55 8.29 7.84 2oytA1 TYR 275 HA 0.09 0.06 0.37 -0.75 4.56 4.32 2oytA1 TYR 275 HB2 0.07 0.04 0.10 -0.04 3.06 3.22 2oytA1 TYR 275 HB3 0.07 0.00 0.05 -0.04 2.98 3.06 2oytA1 TYR 275 HD2 0.01 -0.02 -0.18 -0.04 7.15 6.92 2oytA1 TYR 275 HE2 0.01 0.15 -0.05 -0.04 6.85 6.92 2oytA1 ARG 276 H -0.45 0.54 -0.48 -0.55 8.46 7.51 2oytA1 ARG 276 HA -0.28 0.18 0.66 -0.75 4.34 4.15 2oytA1 ARG 276 HB2 -0.30 0.07 0.15 -0.04 1.90 1.78 2oytA1 ARG 276 HB3 -0.21 -0.03 0.23 -0.04 1.80 1.75 2oytA1 ARG 276 HG2 -0.50 0.03 0.01 -0.04 1.67 1.17 2oytA1 ARG 276 HG3 -1.40 -0.04 -0.03 -0.04 1.67 0.16 2oytA1 ARG 276 HD2 -0.23 -0.05 0.11 -0.04 3.22 3.01 2oytA1 ARG 276 HD3 -0.16 -0.03 0.07 -0.04 3.22 3.05 2oytA1 GLY 277 H -0.09 0.19 -0.41 -0.55 8.43 7.58 2oytA1 GLY 277 HA2 -0.06 0.12 0.19 -0.51 4.01 3.75 2oytA1 GLY 277 HA3 -0.09 0.16 0.87 -0.51 4.01 4.44 2oytA1 PHE 278 H -0.10 0.21 0.02 -0.55 8.34 7.92 2oytA1 PHE 278 HA -0.46 0.02 0.35 -0.75 4.62 3.78 2oytA1 PHE 278 HB2 -0.49 0.12 -0.13 -0.04 3.15 2.62 2oytA1 PHE 278 HB3 -0.58 0.01 0.07 -0.04 3.06 2.52 2oytA1 PHE 278 HD2 -0.88 0.13 -0.21 -0.04 7.28 6.28 2oytA1 PHE 278 HE2 -1.81 0.05 -0.12 -0.04 7.38 5.45 2oytA1 PHE 278 HZ -0.70 -0.00 -0.03 -0.04 7.32 6.55 2oytA1 PHE 279 H -0.08 0.26 -0.05 -0.55 8.34 7.92 2oytA1 PHE 279 HA -0.07 -0.02 0.54 -0.75 4.62 4.31 2oytA1 PHE 279 HB2 0.02 0.01 0.06 -0.04 3.15 3.20 2oytA1 PHE 279 HB3 -0.00 0.06 -0.04 -0.04 3.06 3.03 2oytA1 PHE 279 HD2 0.06 -0.01 -0.05 -0.04 7.28 7.24 2oytA1 PHE 279 HE2 0.06 0.06 0.00 -0.04 7.38 7.47 2oytA1 PHE 279 HZ 0.02 -0.00 -0.00 -0.04 7.32 7.30 2oytA1 GLY 280 H -0.02 0.06 0.23 -0.55 8.43 8.16 2oytA1 GLY 280 HA2 -0.04 -0.00 0.32 -0.51 4.01 3.77 2oytA1 GLY 280 HA3 -0.03 0.19 0.63 -0.51 4.01 4.29 2oytA1 CYS 281 H -0.34 0.47 -0.06 -0.55 8.50 8.02 2oytA1 CYS 281 HA -0.18 0.17 0.43 -0.75 4.58 4.25 2oytA1 CYS 281 HB2 -0.66 -0.02 0.03 -0.04 2.97 2.28 2oytA1 CYS 281 HB3 -0.56 0.26 0.14 -0.04 2.97 2.78 2oytA1 ARG 282 H -0.24 0.03 -0.16 -0.55 8.46 7.53 2oytA1 ARG 282 HA -0.10 -0.04 0.26 -0.75 4.34 3.71 2oytA1 ARG 282 HB2 -0.04 0.22 -0.12 -0.04 1.90 1.92 2oytA1 ARG 282 HB3 -0.03 -0.08 0.16 -0.04 1.80 1.81 2oytA1 ARG 282 HG2 -0.05 -0.09 -0.07 -0.04 1.67 1.41 2oytA1 ARG 282 HG3 -0.05 0.26 -0.24 -0.04 1.67 1.60 2oytA1 ARG 282 HD2 -0.02 0.03 -0.02 -0.04 3.22 3.17 2oytA1 ARG 282 HD3 -0.02 0.02 -0.02 -0.04 3.22 3.16 2oytA1 HIS 283 H -0.39 0.08 -0.30 -0.55 8.41 7.25 2oytA1 HIS 283 HA -0.20 0.18 0.23 -0.75 4.63 4.08 2oytA1 HIS 283 HB2 -0.76 -0.06 -0.02 -0.04 3.26 2.37 2oytA1 HIS 283 HB3 -0.37 0.04 -0.12 -0.04 3.20 2.70 2oytA1 HIS 283 HD2 -0.18 0.23 -0.24 -0.04 6.97 6.73 2oytA1 HIS 283 HE1 0.15 -0.06 -0.56 -0.04 7.75 7.24 2oytA1 PHE 284 H -0.43 0.03 -0.31 -0.55 8.34 7.08 2oytA1 PHE 284 HA -0.41 0.14 0.36 -0.75 4.62 3.95 2oytA1 PHE 284 HB2 -0.58 -0.00 -0.02 -0.04 3.15 2.50 2oytA1 PHE 284 HB3 -1.88 0.06 -0.02 -0.04 3.06 1.17 2oytA1 PHE 284 HD2 -1.61 0.01 -0.09 -0.04 7.28 5.55 2oytA1 PHE 284 HE2 -0.40 0.01 -0.07 -0.04 7.38 6.88 2oytA1 PHE 284 HZ 0.00 -0.01 -0.03 -0.04 7.32 7.24 2oytA1 SER 285 H 0.02 0.08 -0.15 -0.55 8.46 7.87 2oytA1 SER 285 HA 0.14 0.08 0.53 -0.75 4.49 4.48 2oytA1 SER 285 HB2 0.05 0.03 0.06 -0.04 3.95 4.04 2oytA1 SER 285 HB3 0.05 0.10 0.06 -0.04 3.93 4.10 2oytA1 LYS 286 H -0.00 0.45 -0.14 -0.55 8.42 8.18 2oytA1 LYS 286 HA -0.00 0.04 0.42 -0.75 4.32 4.03 2oytA1 LYS 286 HB2 -0.05 0.01 0.07 -0.04 1.87 1.86 2oytA1 LYS 286 HB3 -0.05 -0.00 -0.04 -0.04 1.79 1.66 2oytA1 LYS 286 HG2 -0.02 -0.04 0.02 -0.04 1.46 1.38 2oytA1 LYS 286 HG3 -0.01 0.02 0.08 -0.04 1.46 1.50 2oytA1 LYS 286 HD2 0.02 0.08 -0.17 -0.04 1.69 1.58 2oytA1 LYS 286 HD3 -0.02 -0.05 -0.04 -0.04 1.68 1.53 2oytA1 LYS 286 HE2 -0.01 -0.03 -0.02 -0.04 2.99 2.88 2oytA1 LYS 286 HE3 0.00 0.03 -0.01 -0.04 2.99 2.98 2oytA1 THR 287 H 0.03 0.46 -0.26 -0.55 8.28 7.96 2oytA1 THR 287 HA 0.02 0.05 0.41 -0.75 4.39 4.12 2oytA1 THR 287 HB 0.32 0.09 0.17 -0.04 4.32 4.86 2oytA1 THR 287 HG23 0.17 -0.02 -0.14 -0.04 1.22 1.20 2oytA1 ASN 288 H 0.20 0.37 -0.15 -0.55 8.53 8.40 2oytA1 ASN 288 HA 0.05 0.01 0.44 -0.75 4.76 4.51 2oytA1 ASN 288 HB2 0.16 0.10 0.18 -0.04 2.88 3.29 2oytA1 ASN 288 HB3 0.08 -0.01 0.06 -0.04 2.79 2.88 2oytA1 ASN 288 HD21 0.01 0.31 0.15 -0.04 7.03 7.46 2oytA1 ASN 288 HD22 0.24 -0.07 0.06 -0.04 7.74 7.93 2oytA1 GLU 289 H 0.04 0.48 -0.20 -0.55 8.60 8.37 2oytA1 GLU 289 HA 0.01 -0.00 0.49 -0.75 4.29 4.03 2oytA1 GLU 289 HB2 -0.01 0.16 0.19 -0.04 2.09 2.38 2oytA1 GLU 289 HB3 -0.02 -0.04 0.01 -0.04 1.99 1.91 2oytA1 GLU 289 HG2 0.01 -0.05 0.04 -0.04 2.34 2.30 2oytA1 GLU 289 HG3 0.03 0.12 0.07 -0.04 2.34 2.51 2oytA1 LEU 290 H -0.03 0.51 -0.14 -0.55 8.37 8.16 2oytA1 LEU 290 HA -0.12 0.00 0.43 -0.75 4.35 3.90 2oytA1 LEU 290 HB2 -0.06 0.15 0.18 -0.04 1.64 1.87 2oytA1 LEU 290 HB3 -0.23 0.02 -0.01 -0.04 1.64 1.38 2oytA1 LEU 290 HG -0.13 0.04 0.05 -0.04 1.64 1.56 2oytA1 LEU 290 HD13 -0.08 -0.03 -0.09 -0.04 0.93 0.70 2oytA1 LEU 290 HD23 -0.56 -0.01 -0.03 -0.04 0.89 0.25 2oytA1 LEU 291 H 0.00 0.45 -0.08 -0.55 8.37 8.20 2oytA1 LEU 291 HA 0.02 0.10 0.39 -0.75 4.35 4.10 2oytA1 LEU 291 HB2 0.00 -0.05 0.07 -0.04 1.64 1.63 2oytA1 LEU 291 HB3 -0.00 0.06 -0.25 -0.04 1.64 1.40 2oytA1 LEU 291 HG 0.02 0.10 -0.02 -0.04 1.64 1.71 2oytA1 LEU 291 HD13 -0.03 -0.02 -0.10 -0.04 0.93 0.73 2oytA1 LEU 291 HD23 0.01 0.03 -0.03 -0.04 0.89 0.86 2oytA1 GLN 292 H 0.00 0.63 -0.07 -0.55 8.47 8.49 2oytA1 GLN 292 HA 0.00 0.21 0.46 -0.75 4.36 4.28 2oytA1 GLN 292 HB2 0.01 0.05 0.16 -0.04 2.15 2.32 2oytA1 GLN 292 HB3 0.01 -0.08 0.05 -0.04 2.02 1.95 2oytA1 GLN 292 HG2 0.00 0.06 0.06 -0.04 2.40 2.49 2oytA1 GLN 292 HG3 0.01 0.10 0.11 -0.04 2.39 2.56 2oytA1 GLN 292 HE21 0.02 -0.07 -0.00 -0.04 6.97 6.87 2oytA1 GLN 292 HE22 0.01 0.03 0.01 -0.04 7.69 7.70 2oytA1 LYS 293 H -0.01 0.50 -0.20 -0.55 8.42 8.15 2oytA1 LYS 293 HA -0.01 -0.02 0.51 -0.75 4.32 4.04 2oytA1 LYS 293 HB2 -0.04 0.18 0.20 -0.04 1.87 2.17 2oytA1 LYS 293 HB3 -0.02 -0.04 -0.02 -0.04 1.79 1.67 2oytA1 LYS 293 HG2 -0.01 -0.08 0.07 -0.04 1.46 1.40 2oytA1 LYS 293 HG3 -0.02 0.06 0.08 -0.04 1.46 1.54 2oytA1 LYS 293 HD2 -0.05 0.01 -0.04 -0.04 1.69 1.56 2oytA1 LYS 293 HD3 -0.03 -0.01 0.00 -0.04 1.68 1.60 2oytA1 LYS 293 HE2 -0.02 -0.03 0.01 -0.04 2.99 2.91 2oytA1 LYS 293 HE3 -0.02 -0.03 -0.01 -0.04 2.99 2.89 2oytA1 SER 294 H 0.00 0.40 -0.27 -0.55 8.46 8.06 2oytA1 SER 294 HA 0.02 0.04 0.57 -0.75 4.49 4.36 2oytA1 SER 294 HB2 0.03 -0.06 0.17 -0.04 3.95 4.05 2oytA1 SER 294 HB3 0.06 -0.00 0.12 -0.04 3.93 4.07 2oytA1 GLY 295 H 0.00 0.34 -0.70 -0.55 8.43 7.53 2oytA1 GLY 295 HA2 0.00 0.02 0.29 -0.51 4.01 3.81 2oytA1 GLY 295 HA3 0.00 -0.01 0.48 -0.51 4.01 3.97 2oytA1 LYS 296 H 0.01 0.54 -0.10 -0.55 8.42 8.31 2oytA1 LYS 296 HA 0.00 0.07 0.70 -0.75 4.32 4.34 2oytA1 LYS 296 HB2 0.00 0.00 -0.02 -0.04 1.87 1.82 2oytA1 LYS 296 HB3 -0.00 -0.00 0.02 -0.04 1.79 1.77 2oytA1 LYS 296 HG2 0.01 -0.04 -0.06 -0.04 1.46 1.33 2oytA1 LYS 296 HG3 0.01 0.06 -0.15 -0.04 1.46 1.34 2oytA1 LYS 296 HD2 0.02 0.01 0.03 -0.04 1.69 1.70 2oytA1 LYS 296 HD3 0.01 -0.03 0.01 -0.04 1.68 1.62 2oytA1 LYS 296 HE2 0.01 -0.08 0.01 -0.04 2.99 2.90 2oytA1 LYS 296 HE3 0.03 0.00 0.03 -0.04 2.99 3.00 2oytA1 LYS 297 H -0.01 0.09 0.11 -0.55 8.42 8.06 2oytA1 LYS 297 HA -0.01 0.08 0.54 -0.75 4.32 4.18 2oytA1 LYS 297 HB2 -0.01 -0.04 0.12 -0.04 1.87 1.91 2oytA1 LYS 297 HB3 -0.02 0.01 0.11 -0.04 1.79 1.85 2oytA1 LYS 297 HG2 -0.03 0.25 -0.08 -0.04 1.46 1.56 2oytA1 LYS 297 HG3 -0.01 -0.06 0.06 -0.04 1.46 1.41 2oytA1 LYS 297 HD2 -0.00 -0.04 0.02 -0.04 1.69 1.63 2oytA1 LYS 297 HD3 -0.01 0.01 0.01 -0.04 1.68 1.65 2oytA1 LYS 297 HE2 -0.01 0.03 -0.01 -0.04 2.99 2.96 2oytA1 LYS 297 HE3 -0.00 -0.04 0.00 -0.04 2.99 2.91 2oytA1 PRO 298 HA -0.05 0.06 0.45 -0.51 4.44 4.39 2oytA1 PRO 298 HB2 -0.03 0.05 -0.05 -0.04 2.28 2.20 2oytA1 PRO 298 HB3 0.00 0.04 0.12 -0.04 2.02 2.14 2oytA1 PRO 298 HG2 -0.02 -0.03 -0.04 -0.04 2.03 1.89 2oytA1 PRO 298 HG3 0.00 0.01 0.03 -0.04 2.03 2.04 2oytA1 PRO 298 HD2 -0.01 0.03 0.21 -0.04 3.68 3.86 2oytA1 PRO 298 HD3 -0.01 0.25 0.18 -0.04 3.65 4.03 2oytA1 ILE 299 H -0.23 0.07 0.10 -0.55 8.25 7.64 2oytA1 ILE 299 HA -0.33 0.19 0.64 -0.75 4.18 3.92 2oytA1 ILE 299 HB -1.48 -0.09 0.03 -0.04 1.89 0.31 2oytA1 ILE 299 HG12 -0.30 -0.02 -0.02 -0.04 1.49 1.11 2oytA1 ILE 299 HG13 -0.59 -0.06 -0.08 -0.04 1.21 0.44 2oytA1 ILE 299 HG23 -1.30 -0.01 -0.25 -0.04 0.93 -0.67 2oytA1 ILE 299 HD13 -0.21 0.04 -0.18 -0.04 0.88 0.49 2oytA1 ASP 300 H -0.19 0.28 0.07 -0.55 8.40 8.01 2oytA1 ASP 300 HA -0.05 0.10 0.77 -0.75 4.63 4.70 2oytA1 ASP 300 HB2 -0.01 0.11 0.06 -0.04 2.71 2.83 2oytA1 ASP 300 HB3 0.02 0.05 0.19 -0.04 2.70 2.92 2oytA1 TRP 301 H 0.08 0.28 -0.03 -0.55 7.97 7.75 2oytA1 TRP 301 HA -0.00 0.11 0.21 -0.75 4.62 4.19 2oytA1 TRP 301 HB2 0.01 -0.01 -0.02 -0.04 3.23 3.17 2oytA1 TRP 301 HB3 -0.18 0.00 -0.01 -0.04 3.23 2.99 2oytA1 TRP 301 HD1 -0.02 0.01 -0.04 -0.04 7.22 7.13 2oytA1 TRP 301 HE1 0.01 0.24 0.06 -0.04 10.20 10.47 2oytA1 TRP 301 HE3 -2.36 0.01 -0.07 -0.04 7.59 5.13 2oytA1 TRP 301 HZ2 -0.06 0.05 -0.02 -0.04 7.44 7.37 2oytA1 TRP 301 HZ3 -1.18 -0.01 -0.10 -0.04 7.13 5.79 2oytA1 TRP 301 HH2 -0.18 0.01 -0.11 -0.04 7.19 6.87 2oytA1 LYS 302 H 0.34 0.01 -0.41 -0.55 8.42 7.81 2oytA1 LYS 302 HA 0.36 0.14 0.51 -0.75 4.32 4.57 2oytA1 LYS 302 HB2 0.15 -0.00 -0.11 -0.04 1.87 1.86 2oytA1 LYS 302 HB3 0.07 0.06 0.02 -0.04 1.79 1.89 2oytA1 LYS 302 HG2 0.26 0.00 -0.16 -0.04 1.46 1.52 2oytA1 LYS 302 HG3 0.28 -0.12 -0.11 -0.04 1.46 1.47 2oytA1 LYS 302 HD2 0.05 0.04 -0.07 -0.04 1.69 1.67 2oytA1 LYS 302 HD3 0.09 0.16 -0.38 -0.04 1.68 1.51 2oytA1 LYS 302 HE2 0.07 0.04 -0.06 -0.04 2.99 3.00 2oytA1 LYS 302 HE3 0.11 -0.08 -0.10 -0.04 2.99 2.89 2oytA1 GLU 303 H 0.27 0.35 -0.47 -0.55 8.60 8.20 2oytA1 GLU 303 HA 0.12 0.07 0.39 -0.75 4.29 4.13 2oytA1 GLU 303 HB2 0.10 -0.10 0.05 -0.04 2.09 2.10 2oytA1 GLU 303 HB3 0.15 0.16 0.17 -0.04 1.99 2.43 2oytA1 GLU 303 HG2 0.10 -0.01 -0.08 -0.04 2.34 2.31 2oytA1 GLU 303 HG3 0.08 -0.00 -0.03 -0.04 2.34 2.34 2oytA1 LEU 304 H 0.12 0.46 0.16 -0.55 8.37 8.56 2oytA1 LEU 304 HA 0.08 0.03 0.61 -0.75 4.35 4.31 2oytA1 LEU 304 HB2 0.06 0.11 -0.02 -0.04 1.64 1.74 2oytA1 LEU 304 HB3 0.10 0.03 0.04 -0.04 1.64 1.76 2oytA1 LEU 304 HG 0.19 0.08 -0.63 -0.04 1.64 1.25 2oytA1 LEU 304 HD13 -0.03 0.00 -0.09 -0.04 0.93 0.77 2oytA1 LEU 304 HD23 -0.84 0.01 -0.01 -0.04 0.89 0.01