============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 50 rings ring int. center anis. iso. HIS 3 0.900 12.465 72.817 111.970 -99.200 -91.000 TYR 13 0.840 17.599 55.636 93.666 -99.200 -91.000 PHE 16 1.000 19.138 58.508 101.647 -99.200 -91.000 TYR 20 0.840 11.136 50.778 98.938 -99.200 -91.000 TYR 33 0.840 2.117 44.072 114.491 -99.200 -91.000 TYR 36 0.840 -0.563 34.908 109.908 -99.200 -91.000 TYR 39 0.840 5.588 44.379 112.711 -99.200 -91.000 TRP 48 1.040 -1.598 60.126 111.107 -99.200 -91.000 TRP6 48 1.020 -2.128 62.427 111.240 -99.200 -91.000 HIS 49 0.900 -0.393 58.916 115.656 -99.200 -91.000 TRP 54 1.040 5.101 72.091 110.657 -99.200 -91.000 TRP6 54 1.020 3.827 73.097 108.959 -99.200 -91.000 HIS 57 0.900 -0.975 78.901 113.659 -99.200 -91.000 TYR 64 0.840 15.101 69.326 110.215 -99.200 -91.000 TYR 68 0.840 7.461 57.219 118.237 -99.200 -91.000 PHE 70 1.000 15.048 63.222 121.987 -99.200 -91.000 PHE 74 1.000 8.646 54.676 122.360 -99.200 -91.000 PHE 86 1.000 11.989 53.204 118.706 -99.200 -91.000 PHE 88 1.000 9.125 46.105 110.140 -99.200 -91.000 HIS 93 0.900 18.452 54.777 113.090 -99.200 -91.000 PHE 96 1.000 20.815 49.732 105.650 -99.200 -91.000 TRP 98 1.040 24.076 54.908 106.286 -99.200 -91.000 TRP6 98 1.020 22.454 55.805 104.844 -99.200 -91.000 PHE 105 1.000 11.509 57.372 114.005 -99.200 -91.000 TRP 123 1.040 11.452 59.788 102.148 -99.200 -91.000 TRP6 123 1.020 13.786 59.542 102.197 -99.200 -91.000 TYR 150 0.840 -10.996 67.795 116.465 -99.200 -91.000 PHE 154 1.000 -5.247 67.706 114.012 -99.200 -91.000 PHE 155 1.000 -6.074 66.230 108.897 -99.200 -91.000 HIS 172 0.900 -8.138 56.534 109.798 -99.200 -91.000 HIS 178 0.900 -4.839 47.417 116.689 -99.200 -91.000 TYR 184 0.840 -12.869 55.257 119.181 -99.200 -91.000 PHE 195 1.000 -2.940 53.538 99.926 -99.200 -91.000 PHE 199 1.000 -12.166 56.241 105.023 -99.200 -91.000 TYR 200 0.840 -11.731 57.560 99.917 -99.200 -91.000 TRP 208 1.040 -21.202 52.868 107.287 -99.200 -91.000 TRP6 208 1.020 -19.451 51.491 107.984 -99.200 -91.000 TRP 220 1.040 -21.077 56.543 113.095 -99.200 -91.000 TRP6 220 1.020 -23.361 56.827 112.666 -99.200 -91.000 TYR 226 0.840 -16.273 45.579 106.146 -99.200 -91.000 TYR 233 0.840 -21.739 58.026 109.446 -99.200 -91.000 TYR 241 0.840 -14.126 67.277 105.252 -99.200 -91.000 TYR 248 0.840 -10.172 61.272 96.447 -99.200 -91.000 PHE 255 1.000 -7.172 56.834 98.011 -99.200 -91.000 PHE 256 1.000 -3.802 53.564 94.376 -99.200 -91.000 PHE 259 1.000 -2.090 58.139 100.977 -99.200 -91.000 PHE 263 1.000 2.241 59.020 103.687 -99.200 -91.000 PHE 273 1.000 13.100 69.118 101.595 -99.200 -91.000 PHE 281 1.000 17.190 60.371 96.672 -99.200 -91.000 PHE 283 1.000 13.828 55.619 98.001 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cmpA1 LEU 4 H -0.05 -0.02 0.04 -0.55 8.37 7.79 1cmpA1 LEU 4 HA -0.13 -0.16 0.20 -0.75 4.35 3.51 1cmpA1 LEU 4 HB2 -0.15 0.11 -0.01 -0.04 1.64 1.56 1cmpA1 LEU 4 HB3 -0.45 -0.00 -0.11 -0.04 1.64 1.04 1cmpA1 LEU 4 HG -0.02 0.03 0.03 -0.04 1.64 1.63 1cmpA1 LEU 4 HD13 0.14 0.03 -0.04 -0.04 0.93 1.02 1cmpA1 LEU 4 HD23 -0.02 -0.03 0.04 -0.04 0.89 0.84 1cmpA1 VAL 5 H -0.20 0.12 0.12 -0.55 8.24 7.73 1cmpA1 VAL 5 HA -0.21 0.22 0.76 -0.75 4.13 4.15 1cmpA1 VAL 5 HB -0.12 -0.05 0.10 -0.04 2.12 2.01 1cmpA1 VAL 5 HG13 -0.10 -0.01 -0.07 -0.04 0.97 0.74 1cmpA1 VAL 5 HG23 -0.08 0.00 -0.11 -0.04 0.95 0.73 1cmpA1 HIS 6 H -0.26 0.24 0.02 -0.55 8.41 7.87 1cmpA1 HIS 6 HA -0.40 0.14 0.89 -0.75 4.63 4.50 1cmpA1 HIS 6 HB2 -0.69 0.14 0.33 -0.04 3.26 3.01 1cmpA1 HIS 6 HB3 -2.31 -0.06 0.05 -0.04 3.20 0.84 1cmpA1 HIS 6 HD2 -0.18 -0.04 0.03 -0.04 6.97 6.73 1cmpA1 HIS 6 HE1 0.08 0.54 0.14 -0.04 7.75 8.46 1cmpA1 VAL 7 H -0.09 0.15 0.03 -0.55 8.24 7.79 1cmpA1 VAL 7 HA -0.16 0.17 0.86 -0.75 4.13 4.25 1cmpA1 VAL 7 HB -0.01 -0.03 0.08 -0.04 2.12 2.13 1cmpA1 VAL 7 HG13 -0.04 0.05 -0.03 -0.04 0.97 0.91 1cmpA1 VAL 7 HG23 -0.07 -0.01 -0.08 -0.04 0.95 0.75 1cmpA1 ALA 8 H -0.25 0.66 0.33 -0.55 8.40 8.60 1cmpA1 ALA 8 HA 0.08 0.16 0.51 -0.75 4.34 4.34 1cmpA1 ALA 8 HB3 -0.29 -0.02 0.07 -0.04 1.41 1.12 1cmpA1 SER 9 H 0.07 0.63 0.27 -0.55 8.46 8.88 1cmpA1 SER 9 HA 0.05 0.13 0.96 -0.75 4.49 4.88 1cmpA1 SER 9 HB2 0.07 0.05 -0.07 -0.04 3.95 3.97 1cmpA1 SER 9 HB3 0.07 -0.03 0.11 -0.04 3.93 4.03 1cmpA1 VAL 10 H 0.08 0.15 0.01 -0.55 8.24 7.93 1cmpA1 VAL 10 HA 0.16 -0.07 0.32 -0.75 4.13 3.78 1cmpA1 VAL 10 HB 0.11 -0.03 0.02 -0.04 2.12 2.18 1cmpA1 VAL 10 HG13 0.25 0.06 -0.06 -0.04 0.97 1.17 1cmpA1 VAL 10 HG23 0.09 0.01 0.00 -0.04 0.95 1.01 1cmpA1 GLU 11 H 0.31 0.01 0.16 -0.55 8.60 8.54 1cmpA1 GLU 11 HA 0.17 0.07 0.52 -0.75 4.29 4.29 1cmpA1 GLU 11 HB2 0.42 -0.11 0.12 -0.04 2.09 2.48 1cmpA1 GLU 11 HB3 0.31 0.11 0.02 -0.04 1.99 2.39 1cmpA1 GLU 11 HG2 0.44 0.34 0.20 -0.04 2.34 3.28 1cmpA1 GLU 11 HG3 0.25 0.07 0.15 -0.04 2.34 2.77 1cmpA1 LYS 12 H 0.09 0.13 0.20 -0.55 8.42 8.29 1cmpA1 LYS 12 HA 0.04 -0.04 0.39 -0.75 4.32 3.95 1cmpA1 LYS 12 HB2 0.05 0.05 0.20 -0.04 1.87 2.12 1cmpA1 LYS 12 HB3 0.02 0.00 0.18 -0.04 1.79 1.95 1cmpA1 LYS 12 HG2 0.01 0.00 -0.06 -0.04 1.46 1.37 1cmpA1 LYS 12 HG3 0.03 0.00 0.07 -0.04 1.46 1.51 1cmpA1 LYS 12 HD2 0.03 0.02 0.04 -0.04 1.69 1.73 1cmpA1 LYS 12 HD3 0.02 -0.01 0.03 -0.04 1.68 1.68 1cmpA1 GLY 13 H 0.01 0.18 0.22 -0.55 8.43 8.29 1cmpA1 GLY 13 HA2 -0.03 -0.01 0.30 -0.51 4.01 3.76 1cmpA1 GLY 13 HA3 -0.08 0.11 0.39 -0.51 4.01 3.92 1cmpA1 ARG 14 H -0.03 0.51 -0.11 -0.55 8.46 8.27 1cmpA1 ARG 14 HA -0.28 0.12 0.81 -0.75 4.34 4.24 1cmpA1 ARG 14 HB2 -0.01 0.01 0.04 -0.04 1.90 1.90 1cmpA1 ARG 14 HB3 -0.65 -0.07 0.03 -0.04 1.80 1.06 1cmpA1 ARG 14 HG2 -0.31 0.13 -0.47 -0.04 1.67 0.98 1cmpA1 ARG 14 HG3 -0.72 -0.05 -0.15 -0.04 1.67 0.71 1cmpA1 ARG 14 HD2 -1.88 -0.06 -0.08 -0.04 3.22 1.15 1cmpA1 ARG 14 HD3 -0.69 0.06 -0.25 -0.04 3.22 2.29 1cmpA1 SER 15 H -0.14 0.10 0.19 -0.55 8.46 8.07 1cmpA1 SER 15 HA 0.26 0.31 0.89 -0.75 4.49 5.20 1cmpA1 SER 15 HB2 0.12 -0.05 0.19 -0.04 3.95 4.16 1cmpA1 SER 15 HB3 0.05 0.16 -0.09 -0.04 3.93 4.00 1cmpA1 TYR 16 H 0.17 0.25 0.15 -0.55 8.29 8.30 1cmpA1 TYR 16 HA -0.72 0.09 0.33 -0.75 4.56 3.51 1cmpA1 TYR 16 HB2 -0.34 0.10 0.14 -0.04 3.06 2.93 1cmpA1 TYR 16 HB3 -0.09 -0.03 0.18 -0.04 2.98 2.99 1cmpA1 TYR 16 HD2 -0.44 -0.01 -0.01 -0.04 7.15 6.65 1cmpA1 TYR 16 HE2 -0.10 0.03 -0.12 -0.04 6.85 6.62 1cmpA1 GLU 17 H -0.03 0.13 -0.08 -0.55 8.60 8.06 1cmpA1 GLU 17 HA -0.40 0.08 0.35 -0.75 4.29 3.57 1cmpA1 GLU 17 HB2 -0.07 -0.01 0.05 -0.04 2.09 2.03 1cmpA1 GLU 17 HB3 -0.08 0.07 0.05 -0.04 1.99 1.99 1cmpA1 GLU 17 HG2 0.01 0.07 0.03 -0.04 2.34 2.41 1cmpA1 GLU 17 HG3 0.01 0.03 0.03 -0.04 2.34 2.37 1cmpA1 ASP 18 H -0.15 0.16 -0.29 -0.55 8.40 7.57 1cmpA1 ASP 18 HA -0.08 0.10 0.47 -0.75 4.63 4.36 1cmpA1 ASP 18 HB2 -0.54 0.11 0.15 -0.04 2.71 2.39 1cmpA1 ASP 18 HB3 -0.53 0.03 -0.02 -0.04 2.70 2.14 1cmpA1 PHE 19 H -0.05 0.38 -0.07 -0.55 8.34 8.04 1cmpA1 PHE 19 HA 0.03 0.04 0.47 -0.75 4.62 4.41 1cmpA1 PHE 19 HB2 0.16 0.09 0.12 -0.04 3.15 3.48 1cmpA1 PHE 19 HB3 0.24 0.00 -0.01 -0.04 3.06 3.25 1cmpA1 PHE 19 HD2 0.21 0.02 -0.14 -0.04 7.28 7.33 1cmpA1 PHE 19 HE2 0.47 0.01 -0.10 -0.04 7.38 7.71 1cmpA1 PHE 19 HZ 0.45 -0.06 0.01 -0.04 7.32 7.68 1cmpA1 GLN 20 H -0.19 0.62 -0.06 -0.55 8.47 8.30 1cmpA1 GLN 20 HE21 -0.58 0.27 0.04 -0.04 6.97 6.66 1cmpA1 GLN 20 HE22 -0.21 -0.13 0.08 -0.04 7.69 7.38 1cmpA1 GLN 20 HA -0.46 0.01 0.43 -0.75 4.36 3.58 1cmpA1 GLN 20 HB2 -0.56 0.00 0.06 -0.04 2.15 1.61 1cmpA1 GLN 20 HB3 -0.32 0.12 0.08 -0.04 2.02 1.85 1cmpA1 GLN 20 HG2 -0.14 0.00 -0.02 -0.04 2.40 2.20 1cmpA1 GLN 20 HG3 -0.13 0.01 -0.11 -0.04 2.39 2.11 1cmpA1 LYS 21 H -0.16 0.37 -0.41 -0.55 8.42 7.67 1cmpA1 LYS 21 HA -0.07 0.03 0.51 -0.75 4.32 4.04 1cmpA1 LYS 21 HB2 -0.02 0.19 0.17 -0.04 1.87 2.17 1cmpA1 LYS 21 HB3 0.13 -0.03 0.03 -0.04 1.79 1.88 1cmpA1 LYS 21 HG2 0.01 -0.05 0.03 -0.04 1.46 1.41 1cmpA1 LYS 21 HG3 -0.04 0.26 0.12 -0.04 1.46 1.77 1cmpA1 LYS 21 HD2 0.20 0.02 0.04 -0.04 1.69 1.91 1cmpA1 LYS 21 HD3 0.14 -0.01 0.01 -0.04 1.68 1.78 1cmpA1 LYS 21 HE2 0.03 -0.01 -0.02 -0.04 2.99 2.96 1cmpA1 LYS 21 HE3 0.00 -0.02 -0.04 -0.04 2.99 2.90 1cmpA1 VAL 22 H -0.39 0.37 -0.07 -0.55 8.24 7.59 1cmpA1 VAL 22 HA -1.07 0.07 0.45 -0.75 4.13 2.83 1cmpA1 VAL 22 HB -0.40 0.08 0.16 -0.04 2.12 1.91 1cmpA1 VAL 22 HG13 -0.45 -0.01 -0.08 -0.04 0.97 0.39 1cmpA1 VAL 22 HG23 -0.93 0.04 0.05 -0.04 0.95 0.07 1cmpA1 TYR 23 H -0.35 0.60 -0.06 -0.55 8.29 7.93 1cmpA1 TYR 23 HA -0.36 0.01 0.35 -0.75 4.56 3.81 1cmpA1 TYR 23 HB2 -0.93 0.00 0.05 -0.04 3.06 2.14 1cmpA1 TYR 23 HB3 -0.51 0.09 0.14 -0.04 2.98 2.66 1cmpA1 TYR 23 HD2 -0.27 0.02 -0.31 -0.04 7.15 6.55 1cmpA1 TYR 23 HE2 0.01 -0.08 -0.09 -0.04 6.85 6.65 1cmpA1 ASN 24 H 0.01 0.65 -0.10 -0.55 8.53 8.54 1cmpA1 ASN 24 HD21 -0.01 -0.04 -0.06 -0.04 7.03 6.88 1cmpA1 ASN 24 HD22 -0.00 -0.02 -0.03 -0.04 7.74 7.64 1cmpA1 ASN 24 HA 0.11 -0.06 0.46 -0.75 4.76 4.51 1cmpA1 ASN 24 HB2 -0.01 0.12 0.17 -0.04 2.88 3.11 1cmpA1 ASN 24 HB3 0.02 -0.06 0.01 -0.04 2.79 2.72 1cmpA1 ALA 25 H -0.10 0.57 -0.25 -0.55 8.40 8.08 1cmpA1 ALA 25 HA -0.01 -0.02 0.43 -0.75 4.34 3.99 1cmpA1 ALA 25 HB3 0.05 0.04 0.11 -0.04 1.41 1.57 1cmpA1 ILE 26 H -0.17 0.62 -0.07 -0.55 8.25 8.08 1cmpA1 ILE 26 HA -0.07 0.03 0.49 -0.75 4.18 3.88 1cmpA1 ILE 26 HB -0.27 0.08 0.15 -0.04 1.89 1.81 1cmpA1 ILE 26 HG12 -0.08 -0.04 0.00 -0.04 1.49 1.33 1cmpA1 ILE 26 HG13 -0.18 0.09 0.05 -0.04 1.21 1.13 1cmpA1 ILE 26 HG23 0.01 -0.02 -0.08 -0.04 0.93 0.81 1cmpA1 ILE 26 HD13 -0.25 -0.02 -0.18 -0.04 0.88 0.38 1cmpA1 ALA 27 H -0.19 0.69 -0.06 -0.55 8.40 8.28 1cmpA1 ALA 27 HA -0.08 0.01 0.29 -0.75 4.34 3.80 1cmpA1 ALA 27 HB3 -0.12 0.01 0.11 -0.04 1.41 1.37 1cmpA1 LEU 28 H -0.03 0.64 -0.10 -0.55 8.37 8.34 1cmpA1 LEU 28 HA 0.01 -0.01 0.46 -0.75 4.35 4.05 1cmpA1 LEU 28 HB2 -0.02 0.25 0.22 -0.04 1.64 2.05 1cmpA1 LEU 28 HB3 -0.02 -0.01 0.01 -0.04 1.64 1.58 1cmpA1 LEU 28 HG 0.00 -0.02 0.02 -0.04 1.64 1.60 1cmpA1 LEU 28 HD13 0.02 -0.03 0.03 -0.04 0.93 0.90 1cmpA1 LEU 28 HD23 0.01 0.01 -0.03 -0.04 0.89 0.85 1cmpA1 LYS 29 H -0.04 0.48 -0.24 -0.55 8.42 8.06 1cmpA1 LYS 29 HA -0.06 -0.00 0.43 -0.75 4.32 3.93 1cmpA1 LYS 29 HB2 -0.24 0.10 0.15 -0.04 1.87 1.84 1cmpA1 LYS 29 HB3 -0.29 0.10 0.14 -0.04 1.79 1.71 1cmpA1 LYS 29 HG2 -0.55 -0.07 -0.01 -0.04 1.46 0.79 1cmpA1 LYS 29 HG3 -0.28 -0.06 0.09 -0.04 1.46 1.17 1cmpA1 LYS 29 HD2 -0.48 -0.03 0.03 -0.04 1.69 1.17 1cmpA1 LYS 29 HD3 -1.22 0.05 0.02 -0.04 1.68 0.50 1cmpA1 LYS 29 HE2 -0.68 0.20 0.14 -0.04 2.99 2.60 1cmpA1 LYS 29 HE3 -1.36 -0.09 0.06 -0.04 2.99 1.56 1cmpA1 LEU 30 H 0.13 0.58 -0.15 -0.55 8.37 8.38 1cmpA1 LEU 30 HA 0.25 -0.05 0.40 -0.75 4.35 4.19 1cmpA1 LEU 30 HB2 0.04 0.15 0.14 -0.04 1.64 1.92 1cmpA1 LEU 30 HB3 0.04 -0.02 -0.07 -0.04 1.64 1.55 1cmpA1 LEU 30 HG 0.10 0.13 -0.06 -0.04 1.64 1.78 1cmpA1 LEU 30 HD13 -0.08 -0.01 -0.13 -0.04 0.93 0.67 1cmpA1 LEU 30 HD23 -0.17 -0.03 -0.13 -0.04 0.89 0.52 1cmpA1 ARG 31 H 0.05 0.54 -0.11 -0.55 8.46 8.39 1cmpA1 ARG 31 HA 0.06 0.02 0.43 -0.75 4.34 4.10 1cmpA1 ARG 31 HB2 0.04 0.06 0.18 -0.04 1.90 2.14 1cmpA1 ARG 31 HB3 0.03 0.13 0.16 -0.04 1.80 2.08 1cmpA1 ARG 31 HG2 0.04 -0.03 -0.04 -0.04 1.67 1.59 1cmpA1 ARG 31 HG3 0.05 -0.01 0.08 -0.04 1.67 1.75 1cmpA1 ARG 31 HD2 0.04 -0.02 0.02 -0.04 3.22 3.22 1cmpA1 ARG 31 HD3 0.03 0.01 0.04 -0.04 3.22 3.26 1cmpA1 GLU 32 H 0.05 0.43 -0.28 -0.55 8.60 8.25 1cmpA1 GLU 32 HA 0.04 0.02 0.44 -0.75 4.29 4.04 1cmpA1 GLU 32 HB2 0.01 0.03 0.11 -0.04 2.09 2.20 1cmpA1 GLU 32 HB3 0.01 0.07 0.23 -0.04 1.99 2.26 1cmpA1 GLU 32 HG2 0.02 -0.03 -0.20 -0.04 2.34 2.09 1cmpA1 GLU 32 HG3 0.02 -0.04 0.04 -0.04 2.34 2.31 1cmpA1 ASP 33 H 0.12 0.68 -0.01 -0.55 8.40 8.65 1cmpA1 ASP 33 HA 0.10 0.06 0.60 -0.75 4.63 4.64 1cmpA1 ASP 33 HB2 0.33 0.09 0.22 -0.04 2.71 3.31 1cmpA1 ASP 33 HB3 0.35 -0.14 0.21 -0.04 2.70 3.08 1cmpA1 ASP 34 H 0.08 0.60 -0.48 -0.55 8.40 8.04 1cmpA1 ASP 34 HA 0.07 0.06 0.30 -0.75 4.63 4.30 1cmpA1 ASP 34 HB2 0.10 -0.00 0.12 -0.04 2.71 2.88 1cmpA1 ASP 34 HB3 0.08 0.33 0.08 -0.04 2.70 3.15 1cmpA1 GLU 35 H -0.06 0.08 -0.56 -0.55 8.60 7.51 1cmpA1 GLU 35 HA -1.32 0.18 0.48 -0.75 4.29 2.87 1cmpA1 GLU 35 HB2 -0.43 -0.02 0.05 -0.04 2.09 1.64 1cmpA1 GLU 35 HB3 -0.22 0.05 0.01 -0.04 1.99 1.79 1cmpA1 GLU 35 HG2 -0.06 -0.05 -0.23 -0.04 2.34 1.96 1cmpA1 GLU 35 HG3 -0.02 0.02 -0.04 -0.04 2.34 2.26 1cmpA1 TYR 36 H -0.02 0.29 -0.12 -0.55 8.29 7.89 1cmpA1 TYR 36 HA -0.20 -0.04 0.43 -0.75 4.56 3.99 1cmpA1 TYR 36 HB2 -0.40 0.04 0.08 -0.04 3.06 2.74 1cmpA1 TYR 36 HB3 -0.50 0.00 -0.04 -0.04 2.98 2.40 1cmpA1 TYR 36 HD2 -0.40 0.10 -0.26 -0.04 7.15 6.56 1cmpA1 TYR 36 HE2 -0.18 -0.01 -0.04 -0.04 6.85 6.58 1cmpA1 ASP 37 H -0.63 0.10 0.18 -0.55 8.40 7.50 1cmpA1 ASP 37 HA -0.38 0.01 0.38 -0.75 4.63 3.88 1cmpA1 ASP 37 HB2 -1.22 -0.04 -0.26 -0.04 2.71 1.14 1cmpA1 ASP 37 HB3 -0.29 0.10 0.19 -0.04 2.70 2.66 1cmpA1 ASN 38 H -0.13 0.06 0.05 -0.55 8.53 7.97 1cmpA1 ASN 38 HD21 0.03 -0.03 0.02 -0.04 7.03 7.00 1cmpA1 ASN 38 HD22 0.07 0.04 0.04 -0.04 7.74 7.84 1cmpA1 ASN 38 HA 0.09 0.01 0.34 -0.75 4.76 4.44 1cmpA1 ASN 38 HB2 0.01 0.14 -0.11 -0.04 2.88 2.88 1cmpA1 ASN 38 HB3 0.07 0.03 0.22 -0.04 2.79 3.08 1cmpA1 TYR 39 H -0.27 0.32 -0.39 -0.55 8.29 7.41 1cmpA1 TYR 39 HA 0.01 0.25 0.35 -0.75 4.56 4.43 1cmpA1 TYR 39 HB2 0.00 0.18 -0.18 -0.04 3.06 3.02 1cmpA1 TYR 39 HB3 0.01 -0.02 0.19 -0.04 2.98 3.13 1cmpA1 TYR 39 HD2 0.01 -0.02 -0.16 -0.04 7.15 6.94 1cmpA1 TYR 39 HE2 0.02 -0.03 -0.05 -0.04 6.85 6.75 1cmpA1 ILE 40 H -0.03 0.35 -0.52 -0.55 8.25 7.50 1cmpA1 ILE 40 HA 0.04 0.06 0.76 -0.75 4.18 4.29 1cmpA1 ILE 40 HB -0.05 0.03 0.16 -0.04 1.89 1.99 1cmpA1 ILE 40 HG12 0.01 -0.07 0.02 -0.04 1.49 1.41 1cmpA1 ILE 40 HG13 0.01 0.13 -0.02 -0.04 1.21 1.28 1cmpA1 ILE 40 HG23 0.02 -0.03 -0.01 -0.04 0.93 0.87 1cmpA1 ILE 40 HD13 -0.01 -0.05 -0.00 -0.04 0.88 0.78 1cmpA1 GLY 41 H -0.04 0.45 -0.08 -0.55 8.43 8.22 1cmpA1 GLY 41 HA2 0.05 0.04 0.24 -0.51 4.01 3.83 1cmpA1 GLY 41 HA3 0.06 0.19 0.71 -0.51 4.01 4.45 1cmpA1 TYR 42 H 0.18 0.26 0.08 -0.55 8.29 8.25 1cmpA1 TYR 42 HA -0.07 0.16 0.77 -0.75 4.56 4.67 1cmpA1 TYR 42 HB2 -0.69 0.07 0.04 -0.04 3.06 2.44 1cmpA1 TYR 42 HB3 -0.75 -0.05 0.08 -0.04 2.98 2.22 1cmpA1 TYR 42 HD2 -0.32 0.03 -0.02 -0.04 7.15 6.80 1cmpA1 TYR 42 HE2 -0.25 0.01 -0.01 -0.04 6.85 6.56 1cmpA1 GLY 43 H 0.00 0.20 -0.26 -0.55 8.43 7.83 1cmpA1 GLY 43 HA2 -0.07 0.00 0.34 -0.51 4.01 3.77 1cmpA1 GLY 43 HA3 -0.01 0.16 0.25 -0.51 4.01 3.90 1cmpA1 PRO 44 HA 0.04 0.06 0.38 -0.51 4.44 4.42 1cmpA1 PRO 44 HB2 0.06 -0.01 0.04 -0.04 2.28 2.32 1cmpA1 PRO 44 HB3 0.04 0.08 -0.14 -0.04 2.02 1.96 1cmpA1 PRO 44 HG2 0.03 0.15 0.15 -0.04 2.03 2.32 1cmpA1 PRO 44 HG3 0.03 0.05 0.04 -0.04 2.03 2.11 1cmpA1 PRO 44 HD2 0.04 0.23 -0.17 -0.04 3.68 3.75 1cmpA1 PRO 44 HD3 0.02 0.13 0.04 -0.04 3.65 3.80 1cmpA1 VAL 45 H 0.06 0.22 -0.24 -0.55 8.24 7.73 1cmpA1 VAL 45 HA 0.05 0.06 0.29 -0.75 4.13 3.77 1cmpA1 VAL 45 HB 0.14 0.02 0.05 -0.04 2.12 2.29 1cmpA1 VAL 45 HG13 -0.02 0.02 -0.06 -0.04 0.97 0.88 1cmpA1 VAL 45 HG23 0.03 -0.01 0.00 -0.04 0.95 0.94 1cmpA1 LEU 46 H -0.03 0.46 -0.35 -0.55 8.37 7.91 1cmpA1 LEU 46 HA -0.04 -0.01 0.44 -0.75 4.35 3.99 1cmpA1 LEU 46 HB2 -0.08 0.17 0.09 -0.04 1.64 1.78 1cmpA1 LEU 46 HB3 -0.05 -0.06 -0.20 -0.04 1.64 1.29 1cmpA1 LEU 46 HG -0.33 0.22 -0.00 -0.04 1.64 1.49 1cmpA1 LEU 46 HD13 -0.36 -0.02 -0.08 -0.04 0.93 0.43 1cmpA1 LEU 46 HD23 -0.17 -0.04 -0.02 -0.04 0.89 0.61 1cmpA1 VAL 47 H 0.04 0.56 -0.02 -0.55 8.24 8.27 1cmpA1 VAL 47 HA 0.20 0.04 0.76 -0.75 4.13 4.38 1cmpA1 VAL 47 HB 0.05 -0.00 0.10 -0.04 2.12 2.22 1cmpA1 VAL 47 HG13 0.03 0.02 0.03 -0.04 0.97 1.00 1cmpA1 VAL 47 HG23 0.12 -0.00 -0.08 -0.04 0.95 0.94 1cmpA1 ARG 48 H 0.11 0.57 -0.14 -0.55 8.46 8.45 1cmpA1 ARG 48 HA 0.41 0.01 0.28 -0.75 4.34 4.29 1cmpA1 ARG 48 HB2 0.13 0.07 0.04 -0.04 1.90 2.10 1cmpA1 ARG 48 HB3 0.02 0.05 0.09 -0.04 1.80 1.92 1cmpA1 ARG 48 HG2 -0.19 -0.04 -0.04 -0.04 1.67 1.36 1cmpA1 ARG 48 HG3 0.27 -0.01 -0.00 -0.04 1.67 1.89 1cmpA1 ARG 48 HD2 0.06 -0.00 -0.05 -0.04 3.22 3.19 1cmpA1 ARG 48 HD3 -0.09 -0.03 -0.08 -0.04 3.22 2.99 1cmpA1 LEU 49 H -0.00 0.57 -0.19 -0.55 8.37 8.20 1cmpA1 LEU 49 HA -0.24 -0.01 0.42 -0.75 4.35 3.76 1cmpA1 LEU 49 HB2 -0.15 -0.00 0.14 -0.04 1.64 1.58 1cmpA1 LEU 49 HB3 -0.06 0.12 0.19 -0.04 1.64 1.84 1cmpA1 LEU 49 HG -0.26 0.01 -0.20 -0.04 1.64 1.14 1cmpA1 LEU 49 HD13 -0.85 -0.02 -0.01 -0.04 0.93 0.01 1cmpA1 LEU 49 HD23 -0.11 -0.02 -0.12 -0.04 0.89 0.59 1cmpA1 ALA 50 H 0.10 0.50 -0.13 -0.55 8.40 8.32 1cmpA1 ALA 50 HA 0.08 -0.04 0.24 -0.75 4.34 3.87 1cmpA1 ALA 50 HB3 0.22 0.03 0.15 -0.04 1.41 1.77 1cmpA1 TRP 51 H 0.37 0.53 -0.24 -0.55 7.97 8.08 1cmpA1 TRP 51 HE1 0.33 -0.02 -0.07 -0.04 10.20 10.41 1cmpA1 TRP 51 HA 0.15 0.04 0.56 -0.75 4.62 4.63 1cmpA1 TRP 51 HB2 0.30 -0.03 0.04 -0.04 3.23 3.50 1cmpA1 TRP 51 HB3 0.24 0.17 0.12 -0.04 3.23 3.72 1cmpA1 TRP 51 HD1 0.25 -0.01 0.01 -0.04 7.22 7.43 1cmpA1 TRP 51 HE3 0.21 0.01 -0.00 -0.04 7.59 7.77 1cmpA1 TRP 51 HZ2 -0.01 -0.01 -0.04 -0.04 7.44 7.34 1cmpA1 TRP 51 HZ3 0.20 0.03 -0.01 -0.04 7.13 7.32 1cmpA1 TRP 51 HH2 0.05 0.02 -0.00 -0.04 7.19 7.22 1cmpA1 HIS 52 H -0.10 0.71 0.00 -0.55 8.41 8.47 1cmpA1 HIS 52 HA -0.91 0.02 0.36 -0.75 4.63 3.35 1cmpA1 HIS 52 HB2 -0.30 0.12 0.18 -0.04 3.26 3.21 1cmpA1 HIS 52 HB3 -0.30 -0.05 -0.06 -0.04 3.20 2.75 1cmpA1 HIS 52 HD2 -0.85 -0.04 -0.04 -0.04 6.97 5.99 1cmpA1 HIS 52 HE1 0.03 0.32 0.11 -0.04 7.75 8.17 1cmpA1 ILE 53 H -0.14 0.62 -0.10 -0.55 8.25 8.08 1cmpA1 ILE 53 HA -0.04 0.03 0.48 -0.75 4.18 3.90 1cmpA1 ILE 53 HB 0.09 -0.12 -0.00 -0.04 1.89 1.82 1cmpA1 ILE 53 HG12 -0.01 0.05 -0.10 -0.04 1.49 1.39 1cmpA1 ILE 53 HG13 0.02 0.16 -0.04 -0.04 1.21 1.31 1cmpA1 ILE 53 HG23 -0.34 0.03 -0.04 -0.04 0.93 0.54 1cmpA1 ILE 53 HD13 0.20 -0.05 -0.08 -0.04 0.88 0.91 1cmpA1 SER 54 H -0.06 0.32 -0.46 -0.55 8.46 7.71 1cmpA1 SER 54 HA 0.03 -0.05 0.71 -0.75 4.49 4.42 1cmpA1 SER 54 HB2 0.09 0.08 0.13 -0.04 3.95 4.21 1cmpA1 SER 54 HB3 0.05 0.17 0.05 -0.04 3.93 4.16 1cmpA1 GLY 55 H -0.28 0.47 -0.07 -0.55 8.43 8.00 1cmpA1 GLY 55 HA2 0.08 0.08 0.37 -0.51 4.01 4.02 1cmpA1 GLY 55 HA3 -0.59 0.04 0.29 -0.51 4.01 3.24 1cmpA1 THR 56 H -0.05 0.16 -0.57 -0.55 8.28 7.27 1cmpA1 THR 56 HA -0.01 0.15 0.57 -0.75 4.39 4.35 1cmpA1 THR 56 HB 0.04 -0.04 0.07 -0.04 4.32 4.35 1cmpA1 THR 56 HG23 -0.02 0.04 -0.06 -0.04 1.22 1.14 1cmpA1 TRP 57 H 0.20 0.26 -0.36 -0.55 7.97 7.52 1cmpA1 TRP 57 HE1 0.02 0.00 -0.11 -0.04 10.20 10.07 1cmpA1 TRP 57 HA -0.01 0.14 0.32 -0.75 4.62 4.31 1cmpA1 TRP 57 HB2 -0.00 0.01 0.05 -0.04 3.23 3.24 1cmpA1 TRP 57 HB3 -0.02 0.00 0.03 -0.04 3.23 3.20 1cmpA1 TRP 57 HD1 0.02 0.24 -0.53 -0.04 7.22 6.91 1cmpA1 TRP 57 HE3 -0.02 0.02 -0.04 -0.04 7.59 7.51 1cmpA1 TRP 57 HZ2 -0.03 0.02 -0.03 -0.04 7.44 7.36 1cmpA1 TRP 57 HZ3 -0.03 0.04 -0.25 -0.04 7.13 6.85 1cmpA1 TRP 57 HH2 -0.04 -0.00 -0.03 -0.04 7.19 7.08 1cmpA1 ASP 58 H -0.44 0.68 0.20 -0.55 8.40 8.29 1cmpA1 ASP 58 HA -0.55 0.27 0.82 -0.75 4.63 4.41 1cmpA1 ASP 58 HB2 -0.19 0.16 -0.02 -0.04 2.71 2.62 1cmpA1 ASP 58 HB3 -0.25 -0.14 0.18 -0.04 2.70 2.45 1cmpA1 LYS 59 H -1.08 0.73 0.19 -0.55 8.42 7.71 1cmpA1 LYS 59 HA -1.50 0.05 0.26 -0.75 4.32 2.38 1cmpA1 LYS 59 HB2 -0.39 -0.04 0.09 -0.04 1.87 1.49 1cmpA1 LYS 59 HB3 -0.82 0.15 0.09 -0.04 1.79 1.16 1cmpA1 LYS 59 HG2 -0.79 0.03 0.14 -0.04 1.46 0.80 1cmpA1 LYS 59 HG3 -0.85 -0.04 -0.23 -0.04 1.46 0.30 1cmpA1 LYS 59 HD2 -0.16 -0.05 -0.03 -0.04 1.69 1.40 1cmpA1 LYS 59 HD3 -0.18 0.01 -0.03 -0.04 1.68 1.44 1cmpA1 LYS 59 HE2 -0.28 -0.00 -0.02 -0.04 2.99 2.65 1cmpA1 LYS 59 HE3 -0.21 -0.07 -0.04 -0.04 2.99 2.63 1cmpA1 HIS 60 H -0.60 0.07 -0.38 -0.55 8.41 6.95 1cmpA1 HIS 60 HA -0.14 0.14 0.49 -0.75 4.63 4.37 1cmpA1 HIS 60 HB2 -0.14 -0.02 0.05 -0.04 3.26 3.11 1cmpA1 HIS 60 HB3 -0.10 0.01 0.05 -0.04 3.20 3.11 1cmpA1 HIS 60 HD2 -0.09 0.02 -0.02 -0.04 6.97 6.84 1cmpA1 HIS 60 HE1 -0.12 0.02 0.01 -0.04 7.75 7.62 1cmpA1 ASP 61 H -0.15 0.16 -0.05 -0.55 8.40 7.81 1cmpA1 ASP 61 HA -0.03 0.25 0.92 -0.75 4.63 5.01 1cmpA1 ASP 61 HB2 -0.02 0.01 0.16 -0.04 2.71 2.81 1cmpA1 ASP 61 HB3 -0.02 -0.01 -0.06 -0.04 2.70 2.57 1cmpA1 ASN 62 H -0.18 0.18 -0.10 -0.55 8.53 7.88 1cmpA1 ASN 62 HD21 0.07 0.05 0.01 -0.04 7.03 7.12 1cmpA1 ASN 62 HD22 -0.14 0.48 -0.10 -0.04 7.74 7.94 1cmpA1 ASN 62 HA 0.12 0.05 0.30 -0.75 4.76 4.47 1cmpA1 ASN 62 HB2 0.06 -0.04 -0.21 -0.04 2.88 2.64 1cmpA1 ASN 62 HB3 0.02 0.09 0.04 -0.04 2.79 2.90 1cmpA1 THR 63 H -0.07 -0.03 -0.28 -0.55 8.28 7.35 1cmpA1 THR 63 HA 0.18 0.20 0.91 -0.75 4.39 4.93 1cmpA1 THR 63 HB 0.06 -0.02 0.11 -0.04 4.32 4.43 1cmpA1 THR 63 HG23 0.03 0.02 -0.02 -0.04 1.22 1.21 1cmpA1 GLY 64 H 0.14 0.10 0.12 -0.55 8.43 8.25 1cmpA1 GLY 64 HA2 0.13 0.01 0.27 -0.51 4.01 3.90 1cmpA1 GLY 64 HA3 0.13 0.21 0.15 -0.51 4.01 3.99 1cmpA1 GLY 65 H 0.17 -0.00 -0.18 -0.55 8.43 7.87 1cmpA1 GLY 65 HA2 0.12 0.22 0.44 -0.51 4.01 4.29 1cmpA1 GLY 65 HA3 0.09 0.23 0.64 -0.51 4.01 4.46 1cmpA1 SER 66 H -0.01 0.32 0.17 -0.55 8.46 8.39 1cmpA1 SER 66 HA 0.08 0.11 0.21 -0.75 4.49 4.15 1cmpA1 SER 66 HB2 0.07 -0.11 0.08 -0.04 3.95 3.95 1cmpA1 SER 66 HB3 0.03 0.06 0.09 -0.04 3.93 4.06 1cmpA1 TYR 67 H 0.06 0.27 -0.39 -0.55 8.29 7.68 1cmpA1 TYR 67 HA -0.07 -0.03 0.18 -0.75 4.56 3.89 1cmpA1 TYR 67 HB2 -0.23 0.12 -0.03 -0.04 3.06 2.89 1cmpA1 TYR 67 HB3 -0.36 0.07 0.04 -0.04 2.98 2.68 1cmpA1 TYR 67 HD2 -0.18 0.02 -0.13 -0.04 7.15 6.82 1cmpA1 TYR 67 HE2 -0.02 0.06 -0.17 -0.04 6.85 6.68 1cmpA1 GLY 68 H 0.09 0.28 -0.19 -0.55 8.43 8.06 1cmpA1 GLY 68 HA2 -0.02 0.41 0.27 -0.51 4.01 4.16 1cmpA1 GLY 68 HA3 0.12 0.04 0.30 -0.51 4.01 3.97 1cmpA1 GLY 69 H 0.07 0.40 -0.46 -0.55 8.43 7.89 1cmpA1 GLY 69 HA2 0.23 0.09 0.19 -0.51 4.01 4.01 1cmpA1 GLY 69 HA3 0.04 -0.10 0.34 -0.51 4.01 3.78 1cmpA1 THR 70 H 0.19 0.15 -0.38 -0.55 8.28 7.69 1cmpA1 THR 70 HA 0.17 0.13 0.14 -0.75 4.39 4.08 1cmpA1 THR 70 HB 0.33 -0.04 0.05 -0.04 4.32 4.61 1cmpA1 THR 70 HG23 0.31 0.04 -0.25 -0.04 1.22 1.28 1cmpA1 TYR 71 H 0.30 0.11 -0.38 -0.55 8.29 7.76 1cmpA1 TYR 71 HA 0.06 0.06 0.40 -0.75 4.56 4.34 1cmpA1 TYR 71 HB2 -0.04 0.04 -0.02 -0.04 3.06 2.99 1cmpA1 TYR 71 HB3 -0.12 -0.02 -0.08 -0.04 2.98 2.73 1cmpA1 TYR 71 HD2 -0.32 0.02 -0.20 -0.04 7.15 6.61 1cmpA1 TYR 71 HE2 -0.15 0.04 -0.07 -0.04 6.85 6.62 1cmpA1 ARG 72 H 0.13 0.32 -0.26 -0.55 8.46 8.10 1cmpA1 ARG 72 HA -0.24 0.05 0.37 -0.75 4.34 3.76 1cmpA1 ARG 72 HB2 -0.01 -0.03 0.08 -0.04 1.90 1.90 1cmpA1 ARG 72 HB3 0.08 0.10 0.13 -0.04 1.80 2.07 1cmpA1 ARG 72 HG2 -1.01 0.04 -0.08 -0.04 1.67 0.58 1cmpA1 ARG 72 HG3 -0.95 -0.05 -0.41 -0.04 1.67 0.22 1cmpA1 ARG 72 HD2 -0.37 -0.04 -0.05 -0.04 3.22 2.71 1cmpA1 ARG 72 HD3 -0.14 -0.02 -0.00 -0.04 3.22 3.02 1cmpA1 PHE 73 H -0.18 0.38 -0.46 -0.55 8.34 7.53 1cmpA1 PHE 73 HA -0.07 0.11 0.85 -0.75 4.62 4.76 1cmpA1 PHE 73 HB2 0.02 0.17 0.14 -0.04 3.15 3.44 1cmpA1 PHE 73 HB3 -0.01 -0.11 0.08 -0.04 3.06 2.98 1cmpA1 PHE 73 HD2 0.02 0.02 0.06 -0.04 7.28 7.34 1cmpA1 PHE 73 HE2 0.04 0.14 -0.09 -0.04 7.38 7.43 1cmpA1 PHE 73 HZ 0.04 0.02 -0.03 -0.04 7.32 7.31 1cmpA1 LYS 74 H 0.12 0.16 0.15 -0.55 8.42 8.29 1cmpA1 LYS 74 HA -0.02 0.11 0.17 -0.75 4.32 3.83 1cmpA1 LYS 74 HB2 0.03 -0.03 0.08 -0.04 1.87 1.91 1cmpA1 LYS 74 HB3 0.02 0.04 0.01 -0.04 1.79 1.83 1cmpA1 LYS 74 HG2 0.00 0.03 0.04 -0.04 1.46 1.49 1cmpA1 LYS 74 HG3 -0.04 0.05 0.07 -0.04 1.46 1.51 1cmpA1 LYS 74 HD2 0.09 -0.08 0.21 -0.04 1.69 1.87 1cmpA1 LYS 74 HD3 0.05 -0.01 0.10 -0.04 1.68 1.78 1cmpA1 LYS 74 HE2 0.01 0.04 0.06 -0.04 2.99 3.06 1cmpA1 LYS 74 HE3 0.08 -0.00 0.07 -0.04 2.99 3.10 1cmpA1 LYS 75 H 0.07 0.08 -0.11 -0.55 8.42 7.91 1cmpA1 LYS 75 HA 0.05 0.05 0.34 -0.75 4.32 4.00 1cmpA1 LYS 75 HB2 0.03 -0.03 0.09 -0.04 1.87 1.92 1cmpA1 LYS 75 HB3 0.07 0.03 0.01 -0.04 1.79 1.86 1cmpA1 LYS 75 HG2 0.04 0.07 -0.19 -0.04 1.46 1.35 1cmpA1 LYS 75 HG3 0.03 -0.05 0.04 -0.04 1.46 1.44 1cmpA1 LYS 75 HD2 0.02 -0.07 -0.01 -0.04 1.69 1.59 1cmpA1 LYS 75 HD3 0.01 -0.04 -0.02 -0.04 1.68 1.60 1cmpA1 LYS 75 HE2 0.03 -0.05 -0.17 -0.04 2.99 2.76 1cmpA1 LYS 75 HE3 0.04 0.25 -0.30 -0.04 2.99 2.94 1cmpA1 GLU 76 H 0.11 0.14 -0.22 -0.55 8.60 8.08 1cmpA1 GLU 76 HA 0.08 0.06 0.50 -0.75 4.29 4.17 1cmpA1 GLU 76 HB2 0.14 0.00 -0.03 -0.04 2.09 2.15 1cmpA1 GLU 76 HB3 0.12 0.16 0.09 -0.04 1.99 2.32 1cmpA1 GLU 76 HG2 0.32 -0.02 -0.17 -0.04 2.34 2.43 1cmpA1 GLU 76 HG3 0.14 -0.00 -0.03 -0.04 2.34 2.40 1cmpA1 PHE 77 H 0.05 0.56 -0.06 -0.55 8.34 8.33 1cmpA1 PHE 77 HA -0.51 -0.00 0.44 -0.75 4.62 3.80 1cmpA1 PHE 77 HB2 -0.48 0.30 -0.06 -0.04 3.15 2.86 1cmpA1 PHE 77 HB3 -0.24 -0.05 -0.00 -0.04 3.06 2.73 1cmpA1 PHE 77 HD2 -0.91 0.10 -0.12 -0.04 7.28 6.32 1cmpA1 PHE 77 HE2 -0.66 -0.05 -0.06 -0.04 7.38 6.58 1cmpA1 PHE 77 HZ -0.15 -0.05 -0.01 -0.04 7.32 7.07 1cmpA1 ASN 78 H 0.08 0.60 -0.24 -0.55 8.53 8.42 1cmpA1 ASN 78 HD21 0.14 -0.05 -0.08 -0.04 7.03 6.99 1cmpA1 ASN 78 HD22 0.05 0.04 -0.06 -0.04 7.74 7.73 1cmpA1 ASN 78 HA -0.02 0.14 0.67 -0.75 4.76 4.79 1cmpA1 ASN 78 HB2 0.05 0.10 0.01 -0.04 2.88 3.00 1cmpA1 ASN 78 HB3 0.04 -0.07 0.09 -0.04 2.79 2.81 1cmpA1 ASP 79 H 0.02 0.29 -0.52 -0.55 8.40 7.65 1cmpA1 ASP 79 HA 0.03 0.03 0.51 -0.75 4.63 4.45 1cmpA1 ASP 79 HB2 0.05 0.16 0.18 -0.04 2.71 3.06 1cmpA1 ASP 79 HB3 0.05 0.01 0.09 -0.04 2.70 2.81 1cmpA1 PRO 80 HA 0.02 0.09 0.48 -0.51 4.44 4.53 1cmpA1 PRO 80 HB2 0.03 -0.06 0.13 -0.04 2.28 2.34 1cmpA1 PRO 80 HB3 0.03 0.06 0.13 -0.04 2.02 2.20 1cmpA1 PRO 80 HG2 0.02 0.01 0.13 -0.04 2.03 2.15 1cmpA1 PRO 80 HG3 0.02 0.09 0.16 -0.04 2.03 2.25 1cmpA1 PRO 80 HD2 0.03 -0.01 0.26 -0.04 3.68 3.92 1cmpA1 PRO 80 HD3 0.02 0.31 0.34 -0.04 3.65 4.29 1cmpA1 SER 81 H 0.04 0.05 -0.22 -0.55 8.46 7.79 1cmpA1 SER 81 HA 0.10 0.11 0.41 -0.75 4.49 4.35 1cmpA1 SER 81 HB2 0.02 -0.02 -0.07 -0.04 3.95 3.84 1cmpA1 SER 81 HB3 0.04 0.05 0.03 -0.04 3.93 4.02 1cmpA1 ASN 82 H 0.06 0.58 -0.49 -0.55 8.53 8.13 1cmpA1 ASN 82 HD21 0.11 -0.08 -0.09 -0.04 7.03 6.94 1cmpA1 ASN 82 HD22 0.17 0.57 0.07 -0.04 7.74 8.52 1cmpA1 ASN 82 HA 0.08 0.14 0.84 -0.75 4.76 5.08 1cmpA1 ASN 82 HB2 0.04 0.24 0.04 -0.04 2.88 3.16 1cmpA1 ASN 82 HB3 0.07 -0.13 0.13 -0.04 2.79 2.81 1cmpA1 ALA 83 H 0.03 0.44 -0.18 -0.55 8.40 8.15 1cmpA1 ALA 83 HA -0.04 -0.04 0.41 -0.75 4.34 3.91 1cmpA1 ALA 83 HB3 0.02 0.03 0.20 -0.04 1.41 1.62 1cmpA1 GLY 84 H -0.04 0.11 0.20 -0.55 8.43 8.16 1cmpA1 GLY 84 HA2 -0.02 -0.05 0.38 -0.51 4.01 3.81 1cmpA1 GLY 84 HA3 -0.02 0.24 0.74 -0.51 4.01 4.46 1cmpA1 LEU 85 H -0.07 0.70 -0.29 -0.55 8.37 8.16 1cmpA1 LEU 85 HA -0.05 0.05 0.43 -0.75 4.35 4.03 1cmpA1 LEU 85 HB2 -0.10 0.23 0.14 -0.04 1.64 1.86 1cmpA1 LEU 85 HB3 -0.23 -0.08 0.09 -0.04 1.64 1.38 1cmpA1 LEU 85 HG -0.20 0.12 -0.08 -0.04 1.64 1.44 1cmpA1 LEU 85 HD13 -0.43 0.01 -0.01 -0.04 0.93 0.46 1cmpA1 LEU 85 HD23 -0.19 -0.03 -0.10 -0.04 0.89 0.52 1cmpA1 GLN 86 H -0.07 0.13 -0.27 -0.55 8.47 7.72 1cmpA1 GLN 86 HE21 -0.12 -0.06 0.01 -0.04 6.97 6.76 1cmpA1 GLN 86 HE22 -0.24 0.10 -0.03 -0.04 7.69 7.48 1cmpA1 GLN 86 HA 0.08 0.11 0.30 -0.75 4.36 4.09 1cmpA1 GLN 86 HB2 0.05 -0.03 0.02 -0.04 2.15 2.14 1cmpA1 GLN 86 HB3 0.19 0.03 0.02 -0.04 2.02 2.22 1cmpA1 GLN 86 HG2 0.01 0.03 0.00 -0.04 2.40 2.40 1cmpA1 GLN 86 HG3 -0.73 0.09 0.02 -0.04 2.39 1.73 1cmpA1 ASN 87 H 0.08 0.25 -0.34 -0.55 8.53 7.98 1cmpA1 ASN 87 HD21 0.13 0.00 0.01 -0.04 7.03 7.13 1cmpA1 ASN 87 HD22 0.16 -0.01 0.01 -0.04 7.74 7.85 1cmpA1 ASN 87 HA 0.15 0.05 0.44 -0.75 4.76 4.65 1cmpA1 ASN 87 HB2 0.09 0.15 0.10 -0.04 2.88 3.18 1cmpA1 ASN 87 HB3 0.03 -0.02 -0.03 -0.04 2.79 2.73 1cmpA1 GLY 88 H 0.07 0.28 -0.17 -0.55 8.43 8.07 1cmpA1 GLY 88 HA2 0.00 0.04 0.44 -0.51 4.01 3.98 1cmpA1 GLY 88 HA3 0.02 0.11 0.25 -0.51 4.01 3.87 1cmpA1 PHE 89 H 0.26 0.49 -0.13 -0.55 8.34 8.40 1cmpA1 PHE 89 HA 0.17 0.03 0.39 -0.75 4.62 4.46 1cmpA1 PHE 89 HB2 0.41 0.03 0.02 -0.04 3.15 3.57 1cmpA1 PHE 89 HB3 0.30 0.12 0.11 -0.04 3.06 3.55 1cmpA1 PHE 89 HD2 0.25 0.00 -0.10 -0.04 7.28 7.39 1cmpA1 PHE 89 HE2 0.14 -0.02 -0.06 -0.04 7.38 7.40 1cmpA1 PHE 89 HZ -0.03 0.01 -0.02 -0.04 7.32 7.24 1cmpA1 LYS 90 H 0.28 0.61 -0.08 -0.55 8.42 8.67 1cmpA1 LYS 90 HA -0.01 0.02 0.46 -0.75 4.32 4.03 1cmpA1 LYS 90 HB2 0.14 0.07 0.20 -0.04 1.87 2.23 1cmpA1 LYS 90 HB3 0.07 -0.03 0.04 -0.04 1.79 1.82 1cmpA1 LYS 90 HG2 0.17 -0.04 0.04 -0.04 1.46 1.59 1cmpA1 LYS 90 HG3 0.30 0.16 0.08 -0.04 1.46 1.96 1cmpA1 LYS 90 HD2 0.11 -0.01 -0.00 -0.04 1.69 1.74 1cmpA1 LYS 90 HD3 0.13 -0.03 -0.01 -0.04 1.68 1.73 1cmpA1 LYS 90 HE2 0.16 0.03 -0.26 -0.04 2.99 2.89 1cmpA1 LYS 90 HE3 0.12 -0.04 -0.07 -0.04 2.99 2.96 1cmpA1 PHE 91 H 0.07 0.42 -0.29 -0.55 8.34 7.99 1cmpA1 PHE 91 HA -0.29 0.02 0.46 -0.75 4.62 4.06 1cmpA1 PHE 91 HB2 -0.83 0.00 0.11 -0.04 3.15 2.39 1cmpA1 PHE 91 HB3 -0.30 0.17 0.15 -0.04 3.06 3.03 1cmpA1 PHE 91 HD2 -0.87 0.01 -0.14 -0.04 7.28 6.23 1cmpA1 PHE 91 HE2 -0.22 0.03 -0.11 -0.04 7.38 7.03 1cmpA1 PHE 91 HZ -0.15 0.02 -0.19 -0.04 7.32 6.97 1cmpA1 LEU 92 H 0.07 0.44 -0.19 -0.55 8.37 8.14 1cmpA1 LEU 92 HA -0.09 0.07 0.62 -0.75 4.35 4.19 1cmpA1 LEU 92 HB2 0.04 0.10 0.08 -0.04 1.64 1.82 1cmpA1 LEU 92 HB3 -0.01 -0.08 0.01 -0.04 1.64 1.51 1cmpA1 LEU 92 HG 0.20 0.11 0.03 -0.04 1.64 1.93 1cmpA1 LEU 92 HD13 0.19 -0.02 -0.09 -0.04 0.93 0.97 1cmpA1 LEU 92 HD23 0.08 -0.01 -0.03 -0.04 0.89 0.89 1cmpA1 GLU 93 H -0.20 0.39 -0.30 -0.55 8.60 7.95 1cmpA1 GLU 93 HA -0.18 -0.03 0.41 -0.75 4.29 3.74 1cmpA1 GLU 93 HB2 -0.31 0.19 0.20 -0.04 2.09 2.12 1cmpA1 GLU 93 HB3 -0.16 0.06 0.10 -0.04 1.99 1.96 1cmpA1 GLU 93 HG2 -0.15 -0.06 -0.00 -0.04 2.34 2.08 1cmpA1 GLU 93 HG3 -0.47 -0.02 0.01 -0.04 2.34 1.83 1cmpA1 PRO 94 HA -0.10 0.02 0.48 -0.51 4.44 4.33 1cmpA1 PRO 94 HB2 -0.14 0.02 -0.03 -0.04 2.28 2.08 1cmpA1 PRO 94 HB3 -0.12 -0.00 0.09 -0.04 2.02 1.94 1cmpA1 PRO 94 HG2 -0.27 0.08 0.01 -0.04 2.03 1.81 1cmpA1 PRO 94 HG3 -0.23 0.02 0.06 -0.04 2.03 1.84 1cmpA1 PRO 94 HD2 -0.19 0.20 -0.19 -0.04 3.68 3.46 1cmpA1 PRO 94 HD3 -0.14 0.08 0.10 -0.04 3.65 3.65 1cmpA1 ILE 95 H -0.15 0.28 -0.44 -0.55 8.25 7.39 1cmpA1 ILE 95 HA -0.01 0.03 0.48 -0.75 4.18 3.93 1cmpA1 ILE 95 HB -0.11 0.17 0.13 -0.04 1.89 2.03 1cmpA1 ILE 95 HG12 -0.10 -0.03 -0.09 -0.04 1.49 1.23 1cmpA1 ILE 95 HG13 -0.22 -0.02 -0.02 -0.04 1.21 0.90 1cmpA1 ILE 95 HG23 -0.06 -0.02 -0.08 -0.04 0.93 0.73 1cmpA1 ILE 95 HD13 -0.27 -0.00 -0.08 -0.04 0.88 0.49 1cmpA1 HIS 96 H -0.02 0.54 -0.06 -0.55 8.41 8.32 1cmpA1 HIS 96 HA -0.13 0.08 0.42 -0.75 4.63 4.24 1cmpA1 HIS 96 HB2 -0.14 0.03 0.06 -0.04 3.26 3.18 1cmpA1 HIS 96 HB3 -0.13 0.03 0.02 -0.04 3.20 3.08 1cmpA1 HIS 96 HD2 -0.20 0.15 0.06 -0.04 6.97 6.93 1cmpA1 HIS 96 HE1 -0.15 -0.18 -0.09 -0.04 7.75 7.30 1cmpA1 LYS 97 H -0.05 0.48 -0.14 -0.55 8.42 8.16 1cmpA1 LYS 97 HA -0.12 0.01 0.42 -0.75 4.32 3.87 1cmpA1 LYS 97 HB2 -0.09 0.12 0.06 -0.04 1.87 1.91 1cmpA1 LYS 97 HB3 -0.09 -0.05 0.02 -0.04 1.79 1.62 1cmpA1 LYS 97 HG2 -0.08 0.16 0.01 -0.04 1.46 1.50 1cmpA1 LYS 97 HG3 -0.08 -0.06 -0.01 -0.04 1.46 1.28 1cmpA1 LYS 97 HD2 -0.08 -0.03 0.01 -0.04 1.69 1.55 1cmpA1 LYS 97 HD3 -0.11 0.01 -0.03 -0.04 1.68 1.51 1cmpA1 LYS 97 HE2 -0.06 -0.03 -0.03 -0.04 2.99 2.82 1cmpA1 LYS 97 HE3 -0.07 -0.03 -0.03 -0.04 2.99 2.82 1cmpA1 GLU 98 H -0.11 0.36 -0.38 -0.55 8.60 7.93 1cmpA1 GLU 98 HA -0.26 0.03 0.59 -0.75 4.29 3.89 1cmpA1 GLU 98 HB2 -0.19 0.02 0.10 -0.04 2.09 1.98 1cmpA1 GLU 98 HB3 -0.20 0.12 0.12 -0.04 1.99 1.99 1cmpA1 GLU 98 HG2 -1.45 -0.02 -0.15 -0.04 2.34 0.68 1cmpA1 GLU 98 HG3 -0.43 -0.04 0.07 -0.04 2.34 1.89 1cmpA1 PHE 99 H -0.06 0.47 -0.21 -0.55 8.34 7.98 1cmpA1 PHE 99 HA -0.15 0.13 0.82 -0.75 4.62 4.66 1cmpA1 PHE 99 HB2 -0.45 0.05 0.19 -0.04 3.15 2.91 1cmpA1 PHE 99 HB3 -1.07 -0.14 0.13 -0.04 3.06 1.93 1cmpA1 PHE 99 HD2 0.06 0.10 0.01 -0.04 7.28 7.41 1cmpA1 PHE 99 HE2 -0.01 -0.04 -0.05 -0.04 7.38 7.25 1cmpA1 PHE 99 HZ -0.03 -0.00 -0.11 -0.04 7.32 7.13 1cmpA1 PRO 100 HA -0.20 0.19 0.32 -0.51 4.44 4.25 1cmpA1 PRO 100 HB2 0.01 -0.05 -0.01 -0.04 2.28 2.19 1cmpA1 PRO 100 HB3 -0.10 -0.01 0.09 -0.04 2.02 1.96 1cmpA1 PRO 100 HG2 -0.04 -0.03 0.03 -0.04 2.03 1.95 1cmpA1 PRO 100 HG3 -0.10 0.27 -0.01 -0.04 2.03 2.16 1cmpA1 PRO 100 HD2 0.11 -0.01 0.05 -0.04 3.68 3.78 1cmpA1 PRO 100 HD3 -0.10 0.30 -0.59 -0.04 3.65 3.21 1cmpA1 TRP 101 H 0.00 0.08 -0.40 -0.55 7.97 7.10 1cmpA1 TRP 101 HE1 0.21 0.05 0.01 -0.04 10.20 10.43 1cmpA1 TRP 101 HA 0.03 0.09 0.49 -0.75 4.62 4.47 1cmpA1 TRP 101 HB2 0.02 -0.03 0.01 -0.04 3.23 3.19 1cmpA1 TRP 101 HB3 0.01 0.01 0.02 -0.04 3.23 3.23 1cmpA1 TRP 101 HD1 0.02 0.04 -0.02 -0.04 7.22 7.22 1cmpA1 TRP 101 HE3 0.02 -0.03 -0.43 -0.04 7.59 7.10 1cmpA1 TRP 101 HZ2 -0.10 0.07 -0.04 -0.04 7.44 7.32 1cmpA1 TRP 101 HZ3 -0.53 -0.08 -0.10 -0.04 7.13 6.38 1cmpA1 TRP 101 HH2 -0.79 -0.07 -0.32 -0.04 7.19 5.97 1cmpA1 ILE 102 H -0.54 0.38 -0.27 -0.55 8.25 7.27 1cmpA1 ILE 102 HA 0.14 -0.03 0.62 -0.75 4.18 4.17 1cmpA1 ILE 102 HB -1.18 -0.04 0.06 -0.04 1.89 0.69 1cmpA1 ILE 102 HG12 -0.08 0.08 -0.05 -0.04 1.49 1.40 1cmpA1 ILE 102 HG13 0.21 -0.11 0.09 -0.04 1.21 1.37 1cmpA1 ILE 102 HG23 -0.36 0.10 -0.03 -0.04 0.93 0.60 1cmpA1 ILE 102 HD13 -0.05 -0.01 -0.10 -0.04 0.88 0.69 1cmpA1 SER 103 H 0.14 0.04 0.20 -0.55 8.46 8.30 1cmpA1 SER 103 HA 0.05 0.22 0.67 -0.75 4.49 4.67 1cmpA1 SER 103 HB2 -0.05 -0.11 0.05 -0.04 3.95 3.80 1cmpA1 SER 103 HB3 0.03 0.13 0.21 -0.04 3.93 4.25 1cmpA1 SER 104 H -0.06 0.21 0.13 -0.55 8.46 8.20 1cmpA1 SER 104 HA -0.61 0.14 0.49 -0.75 4.49 3.75 1cmpA1 SER 104 HB2 -0.15 -0.04 0.17 -0.04 3.95 3.89 1cmpA1 SER 104 HB3 -0.63 0.02 0.05 -0.04 3.93 3.33 1cmpA1 GLY 105 H -0.14 0.16 -0.14 -0.55 8.43 7.77 1cmpA1 GLY 105 HA2 0.07 0.05 0.44 -0.51 4.01 4.06 1cmpA1 GLY 105 HA3 -0.03 0.28 0.24 -0.51 4.01 4.00 1cmpA1 ASP 106 H -0.02 0.06 -0.35 -0.55 8.40 7.54 1cmpA1 ASP 106 HA 0.36 0.11 0.45 -0.75 4.63 4.80 1cmpA1 ASP 106 HB2 0.15 0.05 0.14 -0.04 2.71 3.01 1cmpA1 ASP 106 HB3 0.45 0.02 0.00 -0.04 2.70 3.14 1cmpA1 LEU 107 H -0.19 0.53 -0.19 -0.55 8.37 7.98 1cmpA1 LEU 107 HA -0.17 0.00 0.38 -0.75 4.35 3.80 1cmpA1 LEU 107 HB2 -0.47 0.04 0.01 -0.04 1.64 1.18 1cmpA1 LEU 107 HB3 -0.59 0.07 0.12 -0.04 1.64 1.20 1cmpA1 LEU 107 HG -0.14 -0.03 -0.29 -0.04 1.64 1.14 1cmpA1 LEU 107 HD13 -0.25 -0.01 -0.05 -0.04 0.93 0.58 1cmpA1 LEU 107 HD23 -0.56 0.02 -0.09 -0.04 0.89 0.21 1cmpA1 PHE 108 H -0.33 0.70 -0.03 -0.55 8.34 8.14 1cmpA1 PHE 108 HA -0.00 0.02 0.40 -0.75 4.62 4.28 1cmpA1 PHE 108 HB2 0.04 0.07 0.10 -0.04 3.15 3.32 1cmpA1 PHE 108 HB3 0.01 -0.02 -0.05 -0.04 3.06 2.96 1cmpA1 PHE 108 HD2 0.07 -0.02 -0.11 -0.04 7.28 7.18 1cmpA1 PHE 108 HE2 0.22 -0.02 -0.09 -0.04 7.38 7.44 1cmpA1 PHE 108 HZ 0.41 0.00 -0.07 -0.04 7.32 7.62 1cmpA1 SER 109 H 0.19 0.54 -0.18 -0.55 8.46 8.47 1cmpA1 SER 109 HA 0.15 0.04 0.39 -0.75 4.49 4.31 1cmpA1 SER 109 HB2 0.23 -0.02 0.08 -0.04 3.95 4.20 1cmpA1 SER 109 HB3 0.18 0.05 0.13 -0.04 3.93 4.25 1cmpA1 LEU 110 H 0.08 0.60 -0.10 -0.55 8.37 8.41 1cmpA1 LEU 110 HA -0.53 -0.01 0.43 -0.75 4.35 3.49 1cmpA1 LEU 110 HB2 -0.91 0.03 0.09 -0.04 1.64 0.80 1cmpA1 LEU 110 HB3 -0.32 0.09 0.11 -0.04 1.64 1.47 1cmpA1 LEU 110 HG -0.46 -0.02 -0.17 -0.04 1.64 0.95 1cmpA1 LEU 110 HD13 -0.88 -0.03 -0.01 -0.04 0.93 -0.03 1cmpA1 LEU 110 HD23 -0.57 -0.01 -0.07 -0.04 0.89 0.20 1cmpA1 GLY 111 H -0.04 0.63 -0.29 -0.55 8.43 8.18 1cmpA1 GLY 111 HA2 -0.09 -0.05 0.37 -0.51 4.01 3.72 1cmpA1 GLY 111 HA3 0.00 0.10 0.29 -0.51 4.01 3.89 1cmpA1 GLY 112 H 0.08 0.40 -0.24 -0.55 8.43 8.13 1cmpA1 GLY 112 HA2 0.13 -0.02 0.17 -0.51 4.01 3.77 1cmpA1 GLY 112 HA3 0.30 0.08 0.30 -0.51 4.01 4.18 1cmpA1 VAL 113 H 0.13 0.48 -0.07 -0.55 8.24 8.23 1cmpA1 VAL 113 HA 0.24 0.02 0.37 -0.75 4.13 4.02 1cmpA1 VAL 113 HB -0.05 0.06 0.14 -0.04 2.12 2.22 1cmpA1 VAL 113 HG13 0.26 -0.02 -0.11 -0.04 0.97 1.05 1cmpA1 VAL 113 HG23 0.28 0.02 -0.03 -0.04 0.95 1.19 1cmpA1 THR 114 H -0.12 0.68 -0.15 -0.55 8.28 8.15 1cmpA1 THR 114 HA -0.30 -0.01 0.35 -0.75 4.39 3.68 1cmpA1 THR 114 HB -0.30 0.09 0.06 -0.04 4.32 4.13 1cmpA1 THR 114 HG23 -0.91 -0.03 -0.09 -0.04 1.22 0.15 1cmpA1 ALA 115 H -0.10 0.62 -0.13 -0.55 8.40 8.24 1cmpA1 ALA 115 HA -0.09 -0.03 0.35 -0.75 4.34 3.82 1cmpA1 ALA 115 HB3 -0.05 0.03 0.11 -0.04 1.41 1.45 1cmpA1 VAL 116 H -0.06 0.58 -0.17 -0.55 8.24 8.04 1cmpA1 VAL 116 HA -0.24 -0.01 0.18 -0.75 4.13 3.32 1cmpA1 VAL 116 HB -0.15 0.10 0.10 -0.04 2.12 2.13 1cmpA1 VAL 116 HG13 -0.85 -0.00 -0.17 -0.04 0.97 -0.08 1cmpA1 VAL 116 HG23 -0.35 0.02 -0.01 -0.04 0.95 0.58 1cmpA1 GLN 117 H -0.04 0.53 -0.17 -0.55 8.47 8.23 1cmpA1 GLN 117 HE21 0.10 0.21 -0.05 -0.04 6.97 7.19 1cmpA1 GLN 117 HE22 0.26 -0.06 -0.18 -0.04 7.69 7.66 1cmpA1 GLN 117 HA -0.08 0.14 0.21 -0.75 4.36 3.88 1cmpA1 GLN 117 HB2 0.20 0.01 0.05 -0.04 2.15 2.38 1cmpA1 GLN 117 HB3 0.11 -0.10 -0.04 -0.04 2.02 1.95 1cmpA1 GLN 117 HG2 0.01 0.16 -0.02 -0.04 2.40 2.52 1cmpA1 GLN 117 HG3 0.12 0.38 0.11 -0.04 2.39 2.95 1cmpA1 GLU 118 H -0.03 0.69 -0.10 -0.55 8.60 8.62 1cmpA1 GLU 118 HA 0.04 -0.04 0.58 -0.75 4.29 4.12 1cmpA1 GLU 118 HB2 -0.05 0.13 0.11 -0.04 2.09 2.24 1cmpA1 GLU 118 HB3 -0.00 -0.04 0.10 -0.04 1.99 2.01 1cmpA1 GLU 118 HG2 -0.09 0.13 0.07 -0.04 2.34 2.41 1cmpA1 GLU 118 HG3 -0.10 -0.06 0.04 -0.04 2.34 2.18 1cmpA1 MET 119 H -0.03 0.54 -0.31 -0.55 8.47 8.12 1cmpA1 MET 119 HA 0.03 0.17 0.71 -0.75 4.52 4.68 1cmpA1 MET 119 HB2 0.00 0.11 0.06 -0.04 2.15 2.28 1cmpA1 MET 119 HB3 0.08 -0.18 -0.00 -0.04 2.03 1.88 1cmpA1 MET 119 HG2 0.03 0.14 -0.00 -0.04 2.63 2.75 1cmpA1 MET 119 HG3 -0.00 0.04 -0.03 -0.04 2.56 2.53 1cmpA1 MET 119 HE3 0.03 -0.01 -0.35 -0.04 2.10 1.73 1cmpA1 GLN 120 H 0.02 0.25 -0.80 -0.55 8.47 7.40 1cmpA1 GLN 120 HE21 0.05 -0.08 0.03 -0.04 6.97 6.93 1cmpA1 GLN 120 HE22 0.05 0.18 -0.02 -0.04 7.69 7.86 1cmpA1 GLN 120 HA 0.05 0.05 0.32 -0.75 4.36 4.02 1cmpA1 GLN 120 HB2 0.13 0.04 0.33 -0.04 2.15 2.62 1cmpA1 GLN 120 HB3 0.10 -0.08 0.20 -0.04 2.02 2.20 1cmpA1 GLN 120 HG2 0.07 -0.00 -0.57 -0.04 2.40 1.85 1cmpA1 GLN 120 HG3 0.08 -0.07 -0.03 -0.04 2.39 2.33 1cmpA1 GLY 121 H -0.12 0.38 -0.15 -0.55 8.43 7.99 1cmpA1 GLY 121 HA2 -0.42 0.07 0.50 -0.51 4.01 3.65 1cmpA1 GLY 121 HA3 -0.75 0.01 0.23 -0.51 4.01 2.99 1cmpA1 PRO 122 HA -0.11 0.04 0.52 -0.51 4.44 4.38 1cmpA1 PRO 122 HB2 -0.10 0.11 -0.05 -0.04 2.28 2.21 1cmpA1 PRO 122 HB3 -0.17 -0.09 0.04 -0.04 2.02 1.77 1cmpA1 PRO 122 HG2 -0.28 0.03 -0.14 -0.04 2.03 1.59 1cmpA1 PRO 122 HG3 -0.37 0.05 0.08 -0.04 2.03 1.75 1cmpA1 PRO 122 HD2 -1.25 0.07 0.09 -0.04 3.68 2.55 1cmpA1 PRO 122 HD3 -1.76 0.09 0.11 -0.04 3.65 2.05 1cmpA1 LYS 123 H -0.02 0.05 0.09 -0.55 8.42 7.99 1cmpA1 LYS 123 HA 0.01 0.09 0.56 -0.75 4.32 4.23 1cmpA1 LYS 123 HB2 0.01 -0.04 0.10 -0.04 1.87 1.89 1cmpA1 LYS 123 HB3 0.02 0.01 -0.12 -0.04 1.79 1.65 1cmpA1 LYS 123 HG2 0.02 -0.01 0.02 -0.04 1.46 1.45 1cmpA1 LYS 123 HG3 0.01 -0.02 -0.03 -0.04 1.46 1.38 1cmpA1 LYS 123 HD2 0.03 0.04 -0.05 -0.04 1.69 1.68 1cmpA1 LYS 123 HD3 0.04 0.04 -0.05 -0.04 1.68 1.66 1cmpA1 LYS 123 HE2 0.04 -0.06 -0.01 -0.04 2.99 2.92 1cmpA1 LYS 123 HE3 0.03 -0.02 -0.02 -0.04 2.99 2.94 1cmpA1 ILE 124 H 0.07 0.15 0.08 -0.55 8.25 8.01 1cmpA1 ILE 124 HA 0.06 0.16 0.73 -0.75 4.18 4.37 1cmpA1 ILE 124 HB 0.20 -0.08 0.09 -0.04 1.89 2.06 1cmpA1 ILE 124 HG12 0.03 0.08 -0.07 -0.04 1.49 1.49 1cmpA1 ILE 124 HG13 0.20 -0.04 -0.05 -0.04 1.21 1.29 1cmpA1 ILE 124 HG23 0.21 0.07 -0.09 -0.04 0.93 1.08 1cmpA1 ILE 124 HD13 0.05 0.01 -0.24 -0.04 0.88 0.67 1cmpA1 PRO 125 HA 0.01 0.15 0.50 -0.51 4.44 4.59 1cmpA1 PRO 125 HB2 -0.07 -0.01 0.01 -0.04 2.28 2.17 1cmpA1 PRO 125 HB3 -0.08 0.02 -0.07 -0.04 2.02 1.85 1cmpA1 PRO 125 HG2 -0.04 0.01 -0.01 -0.04 2.03 1.95 1cmpA1 PRO 125 HG3 -0.03 0.01 -0.09 -0.04 2.03 1.88 1cmpA1 PRO 125 HD2 -0.00 0.10 0.13 -0.04 3.68 3.87 1cmpA1 PRO 125 HD3 0.01 0.26 0.02 -0.04 3.65 3.90 1cmpA1 TRP 126 H 0.12 0.62 0.28 -0.55 7.97 8.44 1cmpA1 TRP 126 HE1 0.02 -0.05 -0.12 -0.04 10.20 10.01 1cmpA1 TRP 126 HA -0.08 0.18 0.75 -0.75 4.62 4.72 1cmpA1 TRP 126 HB2 0.11 0.10 -0.10 -0.04 3.23 3.30 1cmpA1 TRP 126 HB3 0.17 -0.05 0.08 -0.04 3.23 3.38 1cmpA1 TRP 126 HD1 0.02 0.06 -0.07 -0.04 7.22 7.18 1cmpA1 TRP 126 HE3 0.35 -0.05 -0.23 -0.04 7.59 7.62 1cmpA1 TRP 126 HZ2 0.00 -0.03 0.07 -0.04 7.44 7.44 1cmpA1 TRP 126 HZ3 -0.38 -0.08 -0.14 -0.04 7.13 6.49 1cmpA1 TRP 126 HH2 -0.20 -0.11 -0.04 -0.04 7.19 6.80 1cmpA1 ARG 127 H -0.84 0.24 0.06 -0.55 8.46 7.37 1cmpA1 ARG 127 HA -0.77 0.14 1.04 -0.75 4.34 3.99 1cmpA1 ARG 127 HB2 -0.75 0.01 0.01 -0.04 1.90 1.13 1cmpA1 ARG 127 HB3 -0.72 0.13 -0.07 -0.04 1.80 1.10 1cmpA1 ARG 127 HG2 -0.65 0.05 -0.19 -0.04 1.67 0.84 1cmpA1 ARG 127 HG3 -0.60 -0.06 -0.22 -0.04 1.67 0.75 1cmpA1 ARG 127 HD2 -1.86 0.01 -0.09 -0.04 3.22 1.23 1cmpA1 ARG 127 HD3 -1.72 0.05 -0.09 -0.04 3.22 1.42 1cmpA1 CYS 128 H -0.72 0.15 0.08 -0.55 8.50 7.46 1cmpA1 CYS 128 HA -0.86 0.15 0.81 -0.75 4.58 3.93 1cmpA1 CYS 128 HB2 -0.11 -0.08 0.13 -0.04 2.97 2.86 1cmpA1 CYS 128 HB3 -0.67 0.01 0.02 -0.04 2.97 2.29 1cmpA1 GLY 129 H 0.01 0.08 0.14 -0.55 8.43 8.11 1cmpA1 GLY 129 HA2 0.06 0.12 -0.13 -0.51 4.01 3.55 1cmpA1 GLY 129 HA3 0.04 0.32 0.99 -0.51 4.01 4.85 1cmpA1 ARG 130 H -0.06 -0.00 -0.01 -0.55 8.46 7.83 1cmpA1 ARG 130 HA -0.48 0.13 0.55 -0.75 4.34 3.79 1cmpA1 ARG 130 HB2 -0.10 -0.30 -0.01 -0.04 1.90 1.45 1cmpA1 ARG 130 HB3 -0.29 0.38 0.10 -0.04 1.80 1.95 1cmpA1 ARG 130 HG2 -0.03 0.07 -0.14 -0.04 1.67 1.53 1cmpA1 ARG 130 HG3 -0.06 -0.07 -0.11 -0.04 1.67 1.39 1cmpA1 ARG 130 HD2 0.05 -0.11 -0.54 -0.04 3.22 2.57 1cmpA1 ARG 130 HD3 0.02 0.02 -0.40 -0.04 3.22 2.82 1cmpA1 VAL 131 H -1.34 0.27 0.17 -0.55 8.24 6.79 1cmpA1 VAL 131 HA -0.12 0.07 0.89 -0.75 4.13 4.21 1cmpA1 VAL 131 HB -0.11 -0.01 0.07 -0.04 2.12 2.04 1cmpA1 VAL 131 HG13 0.04 0.03 -0.07 -0.04 0.97 0.93 1cmpA1 VAL 131 HG23 0.00 0.04 -0.07 -0.04 0.95 0.88 1cmpA1 ASP 132 H -0.04 0.09 0.15 -0.55 8.40 8.05 1cmpA1 ASP 132 HA -0.02 0.12 0.47 -0.75 4.63 4.44 1cmpA1 ASP 132 HB2 0.02 -0.01 0.18 -0.04 2.71 2.86 1cmpA1 ASP 132 HB3 0.05 0.08 -0.01 -0.04 2.70 2.79 1cmpA1 THR 133 H 0.13 0.49 0.35 -0.55 8.28 8.70 1cmpA1 THR 133 HA 0.12 0.24 1.06 -0.75 4.39 5.06 1cmpA1 THR 133 HB 0.15 -0.01 0.14 -0.04 4.32 4.56 1cmpA1 THR 133 HG23 0.22 0.06 -0.10 -0.04 1.22 1.36 1cmpA1 PRO 134 HA 0.12 0.10 0.46 -0.51 4.44 4.62 1cmpA1 PRO 134 HB2 -0.01 -0.06 -0.00 -0.04 2.28 2.17 1cmpA1 PRO 134 HB3 -0.00 0.02 0.12 -0.04 2.02 2.11 1cmpA1 PRO 134 HG2 0.04 0.06 0.08 -0.04 2.03 2.17 1cmpA1 PRO 134 HG3 0.06 0.08 0.08 -0.04 2.03 2.21 1cmpA1 PRO 134 HD2 0.09 0.11 0.19 -0.04 3.68 4.02 1cmpA1 PRO 134 HD3 0.10 0.22 0.25 -0.04 3.65 4.18 1cmpA1 GLU 135 H -0.33 0.16 0.17 -0.55 8.60 8.05 1cmpA1 GLU 135 HA -1.83 0.10 0.29 -0.75 4.29 2.10 1cmpA1 GLU 135 HB2 -0.94 0.03 0.18 -0.04 2.09 1.32 1cmpA1 GLU 135 HB3 -0.39 0.01 0.12 -0.04 1.99 1.69 1cmpA1 GLU 135 HG2 -0.34 0.04 -0.01 -0.04 2.34 1.99 1cmpA1 GLU 135 HG3 -0.86 -0.03 0.15 -0.04 2.34 1.56 1cmpA1 ASP 136 H -0.17 0.04 -0.41 -0.55 8.40 7.31 1cmpA1 ASP 136 HA -0.09 0.20 0.72 -0.75 4.63 4.70 1cmpA1 ASP 136 HB2 -0.04 0.05 0.13 -0.04 2.71 2.81 1cmpA1 ASP 136 HB3 -0.07 -0.04 0.03 -0.04 2.70 2.58 1cmpA1 THR 137 H -0.04 0.55 -0.23 -0.55 8.28 8.01 1cmpA1 THR 137 HA 0.04 0.20 0.86 -0.75 4.39 4.73 1cmpA1 THR 137 HB 0.12 -0.02 0.13 -0.04 4.32 4.51 1cmpA1 THR 137 HG23 0.08 -0.02 -0.01 -0.04 1.22 1.22 1cmpA1 THR 138 H -0.03 0.18 -0.31 -0.55 8.28 7.58 1cmpA1 THR 138 HA 0.14 -0.00 0.37 -0.75 4.39 4.14 1cmpA1 THR 138 HB 0.00 0.02 0.13 -0.04 4.32 4.44 1cmpA1 THR 138 HG23 0.13 0.00 -0.11 -0.04 1.22 1.21 1cmpA1 PRO 139 HA 0.04 0.03 0.40 -0.51 4.44 4.41 1cmpA1 PRO 139 HB2 0.04 0.13 0.03 -0.04 2.28 2.44 1cmpA1 PRO 139 HB3 0.06 -0.00 0.08 -0.04 2.02 2.12 1cmpA1 PRO 139 HG2 0.08 0.00 0.01 -0.04 2.03 2.08 1cmpA1 PRO 139 HG3 0.08 -0.01 0.06 -0.04 2.03 2.12 1cmpA1 PRO 139 HD2 0.13 -0.03 0.16 -0.04 3.68 3.89 1cmpA1 PRO 139 HD3 0.11 0.20 0.23 -0.04 3.65 4.15 1cmpA1 ASP 140 H 0.03 0.07 0.11 -0.55 8.40 8.06 1cmpA1 ASP 140 HA 0.03 0.07 0.66 -0.75 4.63 4.64 1cmpA1 ASP 140 HB2 0.02 -0.00 0.06 -0.04 2.71 2.74 1cmpA1 ASP 140 HB3 0.02 0.06 0.06 -0.04 2.70 2.79 1cmpA1 ASN 141 H 0.03 0.07 0.10 -0.55 8.53 8.19 1cmpA1 ASN 141 HD21 0.03 0.15 0.01 -0.04 7.03 7.18 1cmpA1 ASN 141 HD22 0.03 -0.04 0.06 -0.04 7.74 7.75 1cmpA1 ASN 141 HA 0.03 0.07 0.45 -0.75 4.76 4.56 1cmpA1 ASN 141 HB2 0.03 0.00 0.07 -0.04 2.88 2.94 1cmpA1 ASN 141 HB3 0.03 -0.08 0.11 -0.04 2.79 2.81 1cmpA1 GLY 142 H 0.03 0.07 0.17 -0.55 8.43 8.15 1cmpA1 GLY 142 HA2 0.05 0.00 0.33 -0.51 4.01 3.89 1cmpA1 GLY 142 HA3 0.04 0.21 0.81 -0.51 4.01 4.56 1cmpA1 ARG 143 H 0.04 0.11 -0.04 -0.55 8.46 8.01 1cmpA1 ARG 143 HA 0.09 0.21 0.94 -0.75 4.34 4.82 1cmpA1 ARG 143 HB2 0.02 -0.05 -0.00 -0.04 1.90 1.83 1cmpA1 ARG 143 HB3 0.02 0.11 0.09 -0.04 1.80 1.98 1cmpA1 ARG 143 HG2 0.02 -0.03 -0.14 -0.04 1.67 1.48 1cmpA1 ARG 143 HG3 0.02 0.13 -0.11 -0.04 1.67 1.68 1cmpA1 ARG 143 HD2 0.01 0.02 0.03 -0.04 3.22 3.24 1cmpA1 ARG 143 HD3 -0.02 0.07 -0.07 -0.04 3.22 3.16 1cmpA1 LEU 144 H 0.04 -0.11 -0.15 -0.55 8.37 7.60 1cmpA1 LEU 144 HA 0.11 0.29 0.76 -0.75 4.35 4.76 1cmpA1 LEU 144 HB2 -0.09 -0.16 0.02 -0.04 1.64 1.37 1cmpA1 LEU 144 HB3 -0.23 0.09 -0.02 -0.04 1.64 1.44 1cmpA1 LEU 144 HG -0.15 -0.08 -0.23 -0.04 1.64 1.14 1cmpA1 LEU 144 HD13 -0.40 0.01 -0.09 -0.04 0.93 0.41 1cmpA1 LEU 144 HD23 -0.59 0.06 -0.11 -0.04 0.89 0.21 1cmpA1 PRO 145 HA -0.23 0.03 0.14 -0.51 4.44 3.86 1cmpA1 PRO 145 HB2 -0.25 0.06 -0.07 -0.04 2.28 1.97 1cmpA1 PRO 145 HB3 -2.00 0.04 0.02 -0.04 2.02 0.04 1cmpA1 PRO 145 HG2 0.05 -0.01 -0.00 -0.04 2.03 2.03 1cmpA1 PRO 145 HG3 -0.07 0.04 0.00 -0.04 2.03 1.96 1cmpA1 PRO 145 HD2 0.02 0.08 0.10 -0.04 3.68 3.84 1cmpA1 PRO 145 HD3 -0.05 0.23 0.18 -0.04 3.65 3.98 1cmpA1 ASP 146 H 0.13 0.10 0.10 -0.55 8.40 8.18 1cmpA1 ASP 146 HA 0.01 0.20 0.83 -0.75 4.63 4.92 1cmpA1 ASP 146 HB2 -0.34 -0.04 -0.00 -0.04 2.71 2.29 1cmpA1 ASP 146 HB3 -0.08 -0.13 0.05 -0.04 2.70 2.49 1cmpA1 ALA 147 H 0.03 0.22 0.15 -0.55 8.40 8.25 1cmpA1 ALA 147 HA -0.02 0.19 0.65 -0.75 4.34 4.40 1cmpA1 ALA 147 HB3 -0.15 0.03 0.08 -0.04 1.41 1.33 1cmpA1 ASP 148 H -0.01 0.08 -0.07 -0.55 8.40 7.86 1cmpA1 ASP 148 HA 0.06 0.15 0.59 -0.75 4.63 4.68 1cmpA1 ASP 148 HB2 0.06 0.04 0.21 -0.04 2.71 2.97 1cmpA1 ASP 148 HB3 0.14 0.03 0.12 -0.04 2.70 2.95 1cmpA1 LYS 149 H -0.03 0.28 -0.43 -0.55 8.42 7.69 1cmpA1 LYS 149 HA -0.04 0.25 0.91 -0.75 4.32 4.69 1cmpA1 LYS 149 HB2 -0.30 0.09 -0.15 -0.04 1.87 1.47 1cmpA1 LYS 149 HB3 -0.20 -0.17 0.09 -0.04 1.79 1.46 1cmpA1 LYS 149 HG2 -0.35 -0.16 -0.55 -0.04 1.46 0.35 1cmpA1 LYS 149 HG3 -1.43 0.05 -0.16 -0.04 1.46 -0.11 1cmpA1 LYS 149 HD2 -0.26 -0.06 -0.02 -0.04 1.69 1.31 1cmpA1 LYS 149 HD3 -0.16 0.13 -0.11 -0.04 1.68 1.50 1cmpA1 LYS 149 HE2 -0.45 0.00 -0.05 -0.04 2.99 2.45 1cmpA1 LYS 149 HE3 -0.08 0.02 -0.03 -0.04 2.99 2.86 1cmpA1 ASP 150 H 0.09 0.08 0.10 -0.55 8.40 8.12 1cmpA1 ASP 150 HA 0.12 0.33 0.74 -0.75 4.63 5.07 1cmpA1 ASP 150 HB2 0.11 -0.00 0.13 -0.04 2.71 2.91 1cmpA1 ASP 150 HB3 0.10 0.12 -0.03 -0.04 2.70 2.85 1cmpA1 ALA 151 H 0.13 0.24 0.14 -0.55 8.40 8.36 1cmpA1 ALA 151 HA 0.28 0.15 0.22 -0.75 4.34 4.23 1cmpA1 ALA 151 HB3 0.15 0.06 0.09 -0.04 1.41 1.66 1cmpA1 GLY 152 H 0.13 0.09 -0.22 -0.55 8.43 7.88 1cmpA1 GLY 152 HA2 0.08 0.11 0.38 -0.51 4.01 4.07 1cmpA1 GLY 152 HA3 0.10 0.08 0.27 -0.51 4.01 3.95 1cmpA1 TYR 153 H 0.26 0.04 -0.15 -0.55 8.29 7.88 1cmpA1 TYR 153 HA 0.12 0.10 0.51 -0.75 4.56 4.53 1cmpA1 TYR 153 HB2 0.09 -0.02 0.09 -0.04 3.06 3.18 1cmpA1 TYR 153 HB3 0.10 0.06 0.10 -0.04 2.98 3.20 1cmpA1 TYR 153 HD2 0.09 0.02 -0.15 -0.04 7.15 7.06 1cmpA1 TYR 153 HE2 -0.03 0.08 -0.04 -0.04 6.85 6.82 1cmpA1 VAL 154 H 0.35 0.39 -0.21 -0.55 8.24 8.22 1cmpA1 VAL 154 HA 0.31 0.07 0.30 -0.75 4.13 4.06 1cmpA1 VAL 154 HB 0.35 0.05 0.07 -0.04 2.12 2.55 1cmpA1 VAL 154 HG13 0.22 0.01 -0.18 -0.04 0.97 0.98 1cmpA1 VAL 154 HG23 0.26 0.05 -0.07 -0.04 0.95 1.15 1cmpA1 ARG 155 H 0.26 0.39 -0.28 -0.55 8.46 8.27 1cmpA1 ARG 155 HA 0.29 0.04 0.31 -0.75 4.34 4.23 1cmpA1 ARG 155 HB2 0.10 0.00 0.10 -0.04 1.90 2.06 1cmpA1 ARG 155 HB3 0.09 0.05 0.17 -0.04 1.80 2.07 1cmpA1 ARG 155 HG2 0.06 0.05 -0.17 -0.04 1.67 1.57 1cmpA1 ARG 155 HG3 0.09 -0.03 0.00 -0.04 1.67 1.70 1cmpA1 ARG 155 HD2 -0.04 -0.00 -0.01 -0.04 3.22 3.12 1cmpA1 ARG 155 HD3 -0.02 0.01 -0.02 -0.04 3.22 3.14 1cmpA1 THR 156 H 0.09 0.50 -0.10 -0.55 8.28 8.22 1cmpA1 THR 156 HA 0.04 0.01 0.36 -0.75 4.39 4.05 1cmpA1 THR 156 HB 0.01 0.12 0.24 -0.04 4.32 4.65 1cmpA1 THR 156 HG23 -0.01 -0.01 -0.07 -0.04 1.22 1.09 1cmpA1 PHE 157 H 0.00 0.65 -0.14 -0.55 8.34 8.30 1cmpA1 PHE 157 HA -0.19 0.02 0.40 -0.75 4.62 4.10 1cmpA1 PHE 157 HB2 -0.63 -0.05 0.06 -0.04 3.15 2.50 1cmpA1 PHE 157 HB3 -0.19 0.07 0.13 -0.04 3.06 3.03 1cmpA1 PHE 157 HD2 -0.65 -0.03 -0.12 -0.04 7.28 6.44 1cmpA1 PHE 157 HE2 -0.14 0.08 -0.13 -0.04 7.38 7.15 1cmpA1 PHE 157 HZ -0.04 0.18 0.14 -0.04 7.32 7.56 1cmpA1 PHE 158 H 0.36 0.60 -0.09 -0.55 8.34 8.66 1cmpA1 PHE 158 HA 0.01 0.11 0.37 -0.75 4.62 4.35 1cmpA1 PHE 158 HB2 0.15 0.11 0.08 -0.04 3.15 3.45 1cmpA1 PHE 158 HB3 0.11 -0.05 0.01 -0.04 3.06 3.08 1cmpA1 PHE 158 HD2 0.18 0.10 0.02 -0.04 7.28 7.55 1cmpA1 PHE 158 HE2 0.02 -0.01 -0.05 -0.04 7.38 7.30 1cmpA1 PHE 158 HZ -0.41 0.01 -0.06 -0.04 7.32 6.81 1cmpA1 GLN 159 H 0.09 0.36 -0.46 -0.55 8.47 7.92 1cmpA1 GLN 159 HE21 -0.01 -0.09 -0.01 -0.04 6.97 6.81 1cmpA1 GLN 159 HE22 -0.02 0.45 0.16 -0.04 7.69 8.23 1cmpA1 GLN 159 HA 0.07 0.02 0.59 -0.75 4.36 4.28 1cmpA1 GLN 159 HB2 0.05 -0.06 0.10 -0.04 2.15 2.20 1cmpA1 GLN 159 HB3 0.03 0.24 0.17 -0.04 2.02 2.42 1cmpA1 GLN 159 HG2 0.01 -0.06 -0.03 -0.04 2.40 2.28 1cmpA1 GLN 159 HG3 0.02 -0.07 -0.01 -0.04 2.39 2.29 1cmpA1 ARG 160 H -0.18 0.54 -0.09 -0.55 8.46 8.18 1cmpA1 ARG 160 HA -0.24 -0.02 0.55 -0.75 4.34 3.88 1cmpA1 ARG 160 HB2 -0.30 0.05 0.23 -0.04 1.90 1.84 1cmpA1 ARG 160 HB3 -0.41 0.17 0.10 -0.04 1.80 1.61 1cmpA1 ARG 160 HG2 -0.35 -0.18 0.24 -0.04 1.67 1.34 1cmpA1 ARG 160 HG3 -0.17 -0.09 0.14 -0.04 1.67 1.51 1cmpA1 ARG 160 HD2 -0.14 -0.10 0.05 -0.04 3.22 2.98 1cmpA1 ARG 160 HD3 -0.21 -0.01 0.07 -0.04 3.22 3.03 1cmpA1 LEU 161 H -0.05 0.22 -0.61 -0.55 8.37 7.38 1cmpA1 LEU 161 HA 0.37 0.13 0.66 -0.75 4.35 4.75 1cmpA1 LEU 161 HB2 0.26 0.01 0.04 -0.04 1.64 1.91 1cmpA1 LEU 161 HB3 0.35 -0.00 0.14 -0.04 1.64 2.09 1cmpA1 LEU 161 HG -0.18 -0.02 -0.06 -0.04 1.64 1.35 1cmpA1 LEU 161 HD13 0.30 -0.01 0.01 -0.04 0.93 1.19 1cmpA1 LEU 161 HD23 0.17 0.11 -0.05 -0.04 0.89 1.07 1cmpA1 ASN 162 H 0.05 0.28 -0.48 -0.55 8.53 7.83 1cmpA1 ASN 162 HD21 0.14 -0.02 0.03 -0.04 7.03 7.14 1cmpA1 ASN 162 HD22 0.11 -0.05 0.19 -0.04 7.74 7.94 1cmpA1 ASN 162 HA 0.10 0.00 0.31 -0.75 4.76 4.42 1cmpA1 ASN 162 HB2 0.08 -0.09 0.05 -0.04 2.88 2.88 1cmpA1 ASN 162 HB3 0.06 0.07 0.09 -0.04 2.79 2.97 1cmpA1 MET 163 H 0.17 0.59 -0.04 -0.55 8.47 8.64 1cmpA1 MET 163 HA 0.10 0.06 0.61 -0.75 4.52 4.54 1cmpA1 MET 163 HB2 0.35 0.13 0.08 -0.04 2.15 2.66 1cmpA1 MET 163 HB3 0.08 -0.10 -0.07 -0.04 2.03 1.89 1cmpA1 MET 163 HG2 0.28 0.15 -0.18 -0.04 2.63 2.84 1cmpA1 MET 163 HG3 0.35 -0.02 -0.08 -0.04 2.56 2.77 1cmpA1 MET 163 HE3 0.15 0.05 -0.05 -0.04 2.10 2.21 1cmpA1 ASN 164 H 0.06 0.09 0.10 -0.55 8.53 8.25 1cmpA1 ASN 164 HD21 0.04 0.01 0.01 -0.04 7.03 7.05 1cmpA1 ASN 164 HD22 0.04 0.09 0.02 -0.04 7.74 7.84 1cmpA1 ASN 164 HA 0.08 0.26 0.76 -0.75 4.76 5.11 1cmpA1 ASN 164 HB2 0.05 -0.10 0.17 -0.04 2.88 2.95 1cmpA1 ASN 164 HB3 0.05 0.15 0.04 -0.04 2.79 3.00 1cmpA1 ASP 165 H 0.07 0.19 0.11 -0.55 8.40 8.22 1cmpA1 ASP 165 HA 0.26 0.12 0.05 -0.75 4.63 4.31 1cmpA1 ASP 165 HB2 0.08 -0.02 0.11 -0.04 2.71 2.83 1cmpA1 ASP 165 HB3 0.21 0.04 -0.10 -0.04 2.70 2.81 1cmpA1 ARG 166 H 0.07 0.09 -0.06 -0.55 8.46 8.00 1cmpA1 ARG 166 HA 0.07 0.09 0.37 -0.75 4.34 4.11 1cmpA1 ARG 166 HB2 0.05 0.02 0.09 -0.04 1.90 2.02 1cmpA1 ARG 166 HB3 0.06 -0.04 0.07 -0.04 1.80 1.85 1cmpA1 ARG 166 HG2 0.13 0.05 -0.17 -0.04 1.67 1.63 1cmpA1 ARG 166 HG3 0.14 0.00 0.01 -0.04 1.67 1.78 1cmpA1 ARG 166 HD2 0.04 -0.02 0.00 -0.04 3.22 3.20 1cmpA1 ARG 166 HD3 0.07 0.04 -0.02 -0.04 3.22 3.26 1cmpA1 GLU 167 H 0.05 0.04 -0.24 -0.55 8.60 7.90 1cmpA1 GLU 167 HA 0.04 0.07 0.36 -0.75 4.29 4.01 1cmpA1 GLU 167 HB2 0.02 0.02 0.07 -0.04 2.09 2.16 1cmpA1 GLU 167 HB3 0.01 0.11 0.02 -0.04 1.99 2.09 1cmpA1 GLU 167 HG2 0.03 0.07 0.03 -0.04 2.34 2.43 1cmpA1 GLU 167 HG3 0.04 -0.16 0.05 -0.04 2.34 2.23 1cmpA1 VAL 168 H -0.06 0.49 -0.25 -0.55 8.24 7.87 1cmpA1 VAL 168 HA -0.60 0.07 0.37 -0.75 4.13 3.22 1cmpA1 VAL 168 HB -0.15 0.06 0.04 -0.04 2.12 2.03 1cmpA1 VAL 168 HG13 -0.57 -0.01 -0.19 -0.04 0.97 0.15 1cmpA1 VAL 168 HG23 -0.24 0.08 -0.16 -0.04 0.95 0.59 1cmpA1 VAL 169 H -0.06 0.54 -0.09 -0.55 8.24 8.08 1cmpA1 VAL 169 HA -0.06 0.04 0.33 -0.75 4.13 3.68 1cmpA1 VAL 169 HB 0.12 0.04 0.09 -0.04 2.12 2.33 1cmpA1 VAL 169 HG13 0.19 -0.02 -0.18 -0.04 0.97 0.92 1cmpA1 VAL 169 HG23 -0.09 0.04 0.04 -0.04 0.95 0.89 1cmpA1 ALA 170 H 0.22 0.60 -0.10 -0.55 8.40 8.58 1cmpA1 ALA 170 HA 0.40 -0.00 0.40 -0.75 4.34 4.38 1cmpA1 ALA 170 HB3 0.19 -0.00 -0.04 -0.04 1.41 1.51 1cmpA1 LEU 171 H 0.02 0.62 -0.12 -0.55 8.37 8.34 1cmpA1 LEU 171 HA 0.12 -0.00 0.30 -0.75 4.35 4.01 1cmpA1 LEU 171 HB2 -0.18 0.28 0.21 -0.04 1.64 1.91 1cmpA1 LEU 171 HB3 -0.25 -0.01 -0.05 -0.04 1.64 1.29 1cmpA1 LEU 171 HG -0.01 -0.02 -0.03 -0.04 1.64 1.54 1cmpA1 LEU 171 HD13 -0.15 -0.01 -0.14 -0.04 0.93 0.58 1cmpA1 LEU 171 HD23 0.00 0.01 -0.09 -0.04 0.89 0.77 1cmpA1 MET 172 H -0.14 0.48 -0.37 -0.55 8.47 7.89 1cmpA1 MET 172 HA -0.55 0.02 0.39 -0.75 4.52 3.62 1cmpA1 MET 172 HB2 -0.26 0.25 0.12 -0.04 2.15 2.23 1cmpA1 MET 172 HB3 -0.22 0.02 -0.02 -0.04 2.03 1.77 1cmpA1 MET 172 HG2 -0.11 -0.02 -0.04 -0.04 2.63 2.42 1cmpA1 MET 172 HG3 -0.40 -0.07 0.04 -0.04 2.56 2.09 1cmpA1 MET 172 HE3 -0.10 0.02 -0.10 -0.04 2.10 1.88 1cmpA1 GLY 173 H 0.01 0.57 -0.35 -0.55 8.43 8.11 1cmpA1 GLY 173 HA2 -0.97 -0.06 0.37 -0.51 4.01 2.84 1cmpA1 GLY 173 HA3 -0.26 0.07 0.32 -0.51 4.01 3.64 1cmpA1 ALA 174 H -0.13 0.47 -0.41 -0.55 8.40 7.79 1cmpA1 ALA 174 HA -0.26 0.03 0.37 -0.75 4.34 3.72 1cmpA1 ALA 174 HB3 0.00 0.02 0.05 -0.04 1.41 1.44 1cmpA1 HIS 175 H -0.56 0.54 -0.49 -0.55 8.41 7.36 1cmpA1 HIS 175 HA -0.19 0.17 0.51 -0.75 4.63 4.36 1cmpA1 HIS 175 HB2 -0.89 0.22 0.10 -0.04 3.26 2.66 1cmpA1 HIS 175 HB3 -0.18 -0.06 0.09 -0.04 3.20 3.01 1cmpA1 HIS 175 HD2 -0.11 0.07 -0.20 -0.04 6.97 6.68 1cmpA1 HIS 175 HE1 -0.05 -0.05 -0.07 -0.04 7.75 7.54 1cmpA1 ALA 176 H -0.31 0.41 -0.37 -0.55 8.40 7.59 1cmpA1 ALA 176 HA -0.03 0.04 0.61 -0.75 4.34 4.21 1cmpA1 ALA 176 HB3 -0.18 -0.06 0.08 -0.04 1.41 1.21 1cmpA1 LEU 177 H -0.11 0.36 -0.25 -0.55 8.37 7.83 1cmpA1 LEU 177 HA -0.04 0.15 0.69 -0.75 4.35 4.39 1cmpA1 LEU 177 HB2 -0.00 0.12 0.09 -0.04 1.64 1.80 1cmpA1 LEU 177 HB3 0.01 -0.05 -0.00 -0.04 1.64 1.56 1cmpA1 LEU 177 HG -0.15 -0.07 -0.03 -0.04 1.64 1.35 1cmpA1 LEU 177 HD13 0.12 -0.02 -0.06 -0.04 0.93 0.94 1cmpA1 LEU 177 HD23 0.00 0.00 -0.30 -0.04 0.89 0.55 1cmpA1 GLY 178 H -0.01 0.68 0.36 -0.55 8.43 8.91 1cmpA1 GLY 178 HA2 0.01 0.04 0.39 -0.51 4.01 3.93 1cmpA1 GLY 178 HA3 0.02 -0.06 0.41 -0.51 4.01 3.86 1cmpA1 LYS 179 H -0.04 0.17 0.21 -0.55 8.42 8.20 1cmpA1 LYS 179 HA -0.11 0.12 0.57 -0.75 4.32 4.16 1cmpA1 LYS 179 HB2 -0.18 0.03 -0.17 -0.04 1.87 1.51 1cmpA1 LYS 179 HB3 -0.09 0.11 -0.22 -0.04 1.79 1.54 1cmpA1 LYS 179 HG2 -0.15 -0.09 -0.16 -0.04 1.46 1.03 1cmpA1 LYS 179 HG3 -0.82 -0.02 -0.33 -0.04 1.46 0.24 1cmpA1 LYS 179 HD2 -0.05 0.07 -0.12 -0.04 1.69 1.55 1cmpA1 LYS 179 HD3 -0.02 -0.05 -0.09 -0.04 1.68 1.48 1cmpA1 LYS 179 HE2 -0.09 -0.01 -0.06 -0.04 2.99 2.78 1cmpA1 LYS 179 HE3 -0.03 -0.00 -0.02 -0.04 2.99 2.89 1cmpA1 THR 180 H -0.13 0.69 0.20 -0.55 8.28 8.48 1cmpA1 THR 180 HA -0.10 0.12 0.81 -0.75 4.39 4.47 1cmpA1 THR 180 HB 0.07 -0.05 -0.19 -0.04 4.32 4.11 1cmpA1 THR 180 HG23 -0.10 0.03 -0.11 -0.04 1.22 1.00 1cmpA1 HIS 181 H 0.07 0.17 0.13 -0.55 8.41 8.23 1cmpA1 HIS 181 HA 0.01 0.18 1.01 -0.75 4.63 5.07 1cmpA1 HIS 181 HB2 0.01 -0.09 0.12 -0.04 3.26 3.26 1cmpA1 HIS 181 HB3 -0.00 -0.04 0.01 -0.04 3.20 3.12 1cmpA1 HIS 181 HD2 -0.05 -0.02 -0.05 -0.04 6.97 6.80 1cmpA1 HIS 181 HE1 -0.01 0.01 -0.01 -0.04 7.75 7.69 1cmpA1 LEU 182 H 0.06 0.18 0.13 -0.55 8.37 8.19 1cmpA1 LEU 182 HA 0.02 0.03 0.06 -0.75 4.35 3.70 1cmpA1 LEU 182 HB2 0.02 0.03 0.04 -0.04 1.64 1.69 1cmpA1 LEU 182 HB3 0.02 0.01 0.06 -0.04 1.64 1.69 1cmpA1 LEU 182 HG -0.02 0.05 -0.12 -0.04 1.64 1.51 1cmpA1 LEU 182 HD13 -0.03 -0.04 -0.26 -0.04 0.93 0.55 1cmpA1 LEU 182 HD23 -0.01 0.01 -0.11 -0.04 0.89 0.74 1cmpA1 LYS 183 H 0.05 0.07 -0.12 -0.55 8.42 7.86 1cmpA1 LYS 183 HA 0.01 0.13 0.36 -0.75 4.32 4.07 1cmpA1 LYS 183 HB2 0.02 -0.03 0.07 -0.04 1.87 1.88 1cmpA1 LYS 183 HB3 0.02 -0.01 -0.00 -0.04 1.79 1.75 1cmpA1 LYS 183 HG2 0.01 0.04 -0.02 -0.04 1.46 1.45 1cmpA1 LYS 183 HG3 0.01 0.03 0.06 -0.04 1.46 1.51 1cmpA1 LYS 183 HD2 0.01 -0.02 0.00 -0.04 1.69 1.64 1cmpA1 LYS 183 HD3 0.00 -0.02 -0.02 -0.04 1.68 1.60 1cmpA1 LYS 183 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.95 1cmpA1 LYS 183 HE3 0.01 0.01 -0.00 -0.04 2.99 2.96 1cmpA1 ASN 184 H 0.08 0.16 -0.27 -0.55 8.53 7.96 1cmpA1 ASN 184 HD21 -0.23 -0.06 0.01 -0.04 7.03 6.71 1cmpA1 ASN 184 HD22 0.07 0.06 0.03 -0.04 7.74 7.86 1cmpA1 ASN 184 HA 0.03 0.09 0.62 -0.75 4.76 4.75 1cmpA1 ASN 184 HB2 0.13 -0.08 0.18 -0.04 2.88 3.07 1cmpA1 ASN 184 HB3 0.07 0.22 -0.04 -0.04 2.79 3.00 1cmpA1 SER 185 H 0.10 0.35 0.12 -0.55 8.46 8.49 1cmpA1 SER 185 HA 0.09 0.36 1.06 -0.75 4.49 5.25 1cmpA1 SER 185 HB2 0.26 -0.01 0.08 -0.04 3.95 4.24 1cmpA1 SER 185 HB3 0.15 0.07 -0.07 -0.04 3.93 4.04 1cmpA1 GLY 186 H 0.01 0.52 0.02 -0.55 8.43 8.43 1cmpA1 GLY 186 HA2 -0.11 0.03 0.34 -0.51 4.01 3.76 1cmpA1 GLY 186 HA3 -0.22 0.11 0.57 -0.51 4.01 3.97 1cmpA1 TYR 187 H 0.07 0.11 -0.30 -0.55 8.29 7.61 1cmpA1 TYR 187 HA 0.00 0.20 0.65 -0.75 4.56 4.65 1cmpA1 TYR 187 HB2 -0.00 -0.06 -0.14 -0.04 3.06 2.81 1cmpA1 TYR 187 HB3 -0.00 0.03 -0.10 -0.04 2.98 2.87 1cmpA1 TYR 187 HD2 0.01 -0.02 -0.17 -0.04 7.15 6.93 1cmpA1 TYR 187 HE2 0.01 0.17 -0.01 -0.04 6.85 6.98 1cmpA1 GLU 188 H 0.13 0.26 -0.01 -0.55 8.60 8.44 1cmpA1 GLU 188 HA 0.02 0.18 0.71 -0.75 4.29 4.44 1cmpA1 GLU 188 HB2 0.02 -0.10 -0.29 -0.04 2.09 1.68 1cmpA1 GLU 188 HB3 0.03 -0.00 -0.01 -0.04 1.99 1.97 1cmpA1 GLU 188 HG2 0.01 -0.03 -0.04 -0.04 2.34 2.24 1cmpA1 GLU 188 HG3 0.02 0.12 -0.22 -0.04 2.34 2.21 1cmpA1 GLY 189 H -0.04 0.45 0.18 -0.55 8.43 8.47 1cmpA1 GLY 189 HA2 0.02 0.04 0.36 -0.51 4.01 3.92 1cmpA1 GLY 189 HA3 0.06 0.25 0.90 -0.51 4.01 4.71 1cmpA1 PRO 190 HA -0.03 0.18 0.87 -0.51 4.44 4.95 1cmpA1 PRO 190 HB2 -0.01 0.08 0.18 -0.04 2.28 2.50 1cmpA1 PRO 190 HB3 -0.00 0.03 0.15 -0.04 2.02 2.16 1cmpA1 PRO 190 HG2 0.20 -0.00 0.01 -0.04 2.03 2.19 1cmpA1 PRO 190 HG3 0.10 0.06 0.09 -0.04 2.03 2.24 1cmpA1 PRO 190 HD2 0.11 0.25 0.33 -0.04 3.68 4.32 1cmpA1 PRO 190 HD3 0.04 0.06 0.22 -0.04 3.65 3.94 1cmpA1 GLY 191 H -0.04 0.32 0.12 -0.55 8.43 8.29 1cmpA1 GLY 191 HA2 0.08 0.24 0.77 -0.51 4.01 4.59 1cmpA1 GLY 191 HA3 0.00 0.15 0.36 -0.51 4.01 4.01 1cmpA1 GLY 192 H -0.23 0.26 -0.05 -0.55 8.43 7.86 1cmpA1 GLY 192 HA2 -1.71 0.05 0.36 -0.51 4.01 2.20 1cmpA1 GLY 192 HA3 -0.43 -0.01 0.21 -0.51 4.01 3.28 1cmpA1 ALA 193 H -0.25 0.10 0.09 -0.55 8.40 7.80 1cmpA1 ALA 193 HA 0.03 0.23 0.67 -0.75 4.34 4.51 1cmpA1 ALA 193 HB3 0.07 0.01 0.08 -0.04 1.41 1.53 1cmpA1 ALA 194 H -0.06 0.03 -0.01 -0.55 8.40 7.82 1cmpA1 ALA 194 HA 0.00 0.17 0.64 -0.75 4.34 4.39 1cmpA1 ALA 194 HB3 -0.00 -0.00 0.13 -0.04 1.41 1.50 1cmpA1 ASN 195 H -0.01 0.50 -0.12 -0.55 8.53 8.35 1cmpA1 ASN 195 HD21 0.00 -0.01 0.02 -0.04 7.03 7.00 1cmpA1 ASN 195 HD22 -0.02 0.19 0.04 -0.04 7.74 7.91 1cmpA1 ASN 195 HA -0.04 0.38 0.97 -0.75 4.76 5.31 1cmpA1 ASN 195 HB2 -0.03 -0.13 0.32 -0.04 2.88 3.00 1cmpA1 ASN 195 HB3 -0.05 0.03 0.02 -0.04 2.79 2.75 1cmpA1 ASN 196 H 0.01 0.07 -0.27 -0.55 8.53 7.80 1cmpA1 ASN 196 HD21 0.06 -0.06 0.07 -0.04 7.03 7.06 1cmpA1 ASN 196 HD22 0.05 0.38 0.14 -0.04 7.74 8.27 1cmpA1 ASN 196 HA 0.03 0.08 0.50 -0.75 4.76 4.61 1cmpA1 ASN 196 HB2 0.04 0.04 0.26 -0.04 2.88 3.18 1cmpA1 ASN 196 HB3 0.03 0.00 -0.01 -0.04 2.79 2.77 1cmpA1 VAL 197 H 0.02 0.31 -0.08 -0.55 8.24 7.93 1cmpA1 VAL 197 HA 0.07 0.27 0.73 -0.75 4.13 4.45 1cmpA1 VAL 197 HB 0.04 -0.08 0.03 -0.04 2.12 2.07 1cmpA1 VAL 197 HG13 0.08 0.03 -0.07 -0.04 0.97 0.97 1cmpA1 VAL 197 HG23 0.04 -0.01 -0.14 -0.04 0.95 0.80 1cmpA1 PHE 198 H 0.18 0.76 0.15 -0.55 8.34 8.88 1cmpA1 PHE 198 HA -0.03 0.04 0.61 -0.75 4.62 4.48 1cmpA1 PHE 198 HB2 -0.13 0.03 -0.02 -0.04 3.15 2.99 1cmpA1 PHE 198 HB3 -0.14 0.06 -0.06 -0.04 3.06 2.87 1cmpA1 PHE 198 HD2 -0.46 -0.01 -0.11 -0.04 7.28 6.67 1cmpA1 PHE 198 HE2 -0.84 -0.04 -0.09 -0.04 7.38 6.38 1cmpA1 PHE 198 HZ -2.32 -0.02 -0.12 -0.04 7.32 4.83 1cmpA1 THR 199 H -0.18 0.25 0.21 -0.55 8.28 8.01 1cmpA1 THR 199 HA 0.29 0.26 0.79 -0.75 4.39 4.97 1cmpA1 THR 199 HB 0.05 -0.08 0.15 -0.04 4.32 4.40 1cmpA1 THR 199 HG23 0.07 0.06 -0.26 -0.04 1.22 1.05 1cmpA1 ASN 200 H 0.08 0.19 0.13 -0.55 8.53 8.39 1cmpA1 ASN 200 HD21 0.02 0.04 0.05 -0.04 7.03 7.10 1cmpA1 ASN 200 HD22 0.03 0.52 0.13 -0.04 7.74 8.38 1cmpA1 ASN 200 HA -0.14 0.23 0.72 -0.75 4.76 4.81 1cmpA1 ASN 200 HB2 0.08 0.01 0.10 -0.04 2.88 3.03 1cmpA1 ASN 200 HB3 0.14 -0.00 0.11 -0.04 2.79 3.00 1cmpA1 GLU 201 H -0.05 0.21 -0.72 -0.55 8.60 7.49 1cmpA1 GLU 201 HA -0.02 0.04 0.14 -0.75 4.29 3.70 1cmpA1 GLU 201 HB2 -0.05 0.03 0.05 -0.04 2.09 2.08 1cmpA1 GLU 201 HB3 -0.08 0.12 -0.01 -0.04 1.99 1.97 1cmpA1 GLU 201 HG2 -0.06 -0.00 0.02 -0.04 2.34 2.25 1cmpA1 GLU 201 HG3 -0.03 0.01 0.05 -0.04 2.34 2.32 1cmpA1 PHE 202 H -0.12 0.20 -0.16 -0.55 8.34 7.70 1cmpA1 PHE 202 HA -0.22 0.14 0.31 -0.75 4.62 4.10 1cmpA1 PHE 202 HB2 -0.37 0.03 0.03 -0.04 3.15 2.79 1cmpA1 PHE 202 HB3 -0.84 -0.02 0.08 -0.04 3.06 2.23 1cmpA1 PHE 202 HD2 -0.88 0.03 -0.22 -0.04 7.28 6.17 1cmpA1 PHE 202 HE2 -0.19 -0.04 -0.10 -0.04 7.38 7.00 1cmpA1 PHE 202 HZ -0.17 -0.05 -0.04 -0.04 7.32 7.03 1cmpA1 TYR 203 H -0.26 0.23 -0.31 -0.55 8.29 7.40 1cmpA1 TYR 203 HA -0.23 0.07 0.34 -0.75 4.56 3.98 1cmpA1 TYR 203 HB2 -0.07 0.09 0.05 -0.04 3.06 3.09 1cmpA1 TYR 203 HB3 -0.05 0.08 0.02 -0.04 2.98 2.99 1cmpA1 TYR 203 HD2 -0.17 0.04 -0.01 -0.04 7.15 6.97 1cmpA1 TYR 203 HE2 -0.95 0.03 -0.05 -0.04 6.85 5.84 1cmpA1 LEU 204 H 0.07 0.33 -0.03 -0.55 8.37 8.20 1cmpA1 LEU 204 HA 0.03 0.04 0.43 -0.75 4.35 4.10 1cmpA1 LEU 204 HB2 0.02 0.05 0.14 -0.04 1.64 1.81 1cmpA1 LEU 204 HB3 0.03 -0.01 0.03 -0.04 1.64 1.65 1cmpA1 LEU 204 HG 0.05 0.01 0.09 -0.04 1.64 1.75 1cmpA1 LEU 204 HD13 0.02 -0.02 -0.03 -0.04 0.93 0.85 1cmpA1 LEU 204 HD23 0.02 0.03 0.02 -0.04 0.89 0.93 1cmpA1 ASN 205 H 0.00 0.62 -0.12 -0.55 8.53 8.49 1cmpA1 ASN 205 HD21 -0.34 -0.27 0.10 -0.04 7.03 6.48 1cmpA1 ASN 205 HD22 -0.22 0.72 0.30 -0.04 7.74 8.50 1cmpA1 ASN 205 HA 0.14 -0.04 0.27 -0.75 4.76 4.36 1cmpA1 ASN 205 HB2 0.05 0.13 0.10 -0.04 2.88 3.12 1cmpA1 ASN 205 HB3 0.46 -0.02 -0.06 -0.04 2.79 3.13 1cmpA1 LEU 206 H -0.09 0.46 -0.22 -0.55 8.37 7.97 1cmpA1 LEU 206 HA 0.07 -0.01 0.48 -0.75 4.35 4.14 1cmpA1 LEU 206 HB2 -0.56 0.31 0.19 -0.04 1.64 1.55 1cmpA1 LEU 206 HB3 -0.25 0.02 0.09 -0.04 1.64 1.46 1cmpA1 LEU 206 HG -0.44 -0.05 -0.03 -0.04 1.64 1.07 1cmpA1 LEU 206 HD13 -0.71 -0.02 -0.09 -0.04 0.93 0.07 1cmpA1 LEU 206 HD23 -0.81 0.03 -0.09 -0.04 0.89 -0.02 1cmpA1 LEU 207 H 0.02 0.51 -0.14 -0.55 8.37 8.21 1cmpA1 LEU 207 HA 0.02 0.08 0.54 -0.75 4.35 4.24 1cmpA1 LEU 207 HB2 0.02 0.04 0.10 -0.04 1.64 1.76 1cmpA1 LEU 207 HB3 0.01 -0.06 0.03 -0.04 1.64 1.57 1cmpA1 LEU 207 HG -0.01 0.11 -0.04 -0.04 1.64 1.66 1cmpA1 LEU 207 HD13 -0.01 -0.04 -0.10 -0.04 0.93 0.74 1cmpA1 LEU 207 HD23 -0.04 -0.01 -0.07 -0.04 0.89 0.73 1cmpA1 ASN 208 H 0.09 0.46 -0.09 -0.55 8.53 8.44 1cmpA1 ASN 208 HD21 0.01 -0.03 -0.04 -0.04 7.03 6.93 1cmpA1 ASN 208 HD22 0.02 -0.06 -0.04 -0.04 7.74 7.62 1cmpA1 ASN 208 HA 0.01 0.25 1.06 -0.75 4.76 5.33 1cmpA1 ASN 208 HB2 0.02 0.01 -0.03 -0.04 2.88 2.84 1cmpA1 ASN 208 HB3 -0.01 -0.09 0.06 -0.04 2.79 2.72 1cmpA1 GLU 209 H 0.06 0.51 -0.02 -0.55 8.60 8.61 1cmpA1 GLU 209 HA -0.26 0.08 0.86 -0.75 4.29 4.21 1cmpA1 GLU 209 HB2 -1.23 0.19 0.01 -0.04 2.09 1.01 1cmpA1 GLU 209 HB3 -1.13 -0.14 -0.06 -0.04 1.99 0.63 1cmpA1 GLU 209 HG2 -0.04 -0.03 -0.03 -0.04 2.34 2.21 1cmpA1 GLU 209 HG3 -0.10 0.01 -0.04 -0.04 2.34 2.17 1cmpA1 ASP 210 H -0.35 0.07 0.09 -0.55 8.40 7.66 1cmpA1 ASP 210 HA -0.08 0.16 0.71 -0.75 4.63 4.67 1cmpA1 ASP 210 HB2 -0.11 0.06 0.10 -0.04 2.71 2.72 1cmpA1 ASP 210 HB3 -0.16 -0.14 0.27 -0.04 2.70 2.62 1cmpA1 TRP 211 H 0.06 0.32 -0.09 -0.55 7.97 7.71 1cmpA1 TRP 211 HE1 -0.02 0.30 0.15 -0.04 10.20 10.59 1cmpA1 TRP 211 HA 0.13 0.15 0.48 -0.75 4.62 4.63 1cmpA1 TRP 211 HB2 0.16 0.01 -0.01 -0.04 3.23 3.35 1cmpA1 TRP 211 HB3 0.29 -0.07 -0.18 -0.04 3.23 3.24 1cmpA1 TRP 211 HD1 0.10 0.08 -0.01 -0.04 7.22 7.35 1cmpA1 TRP 211 HE3 0.18 -0.04 -0.69 -0.04 7.59 7.00 1cmpA1 TRP 211 HZ2 0.01 0.01 -0.44 -0.04 7.44 6.99 1cmpA1 TRP 211 HZ3 0.14 0.06 -0.66 -0.04 7.13 6.63 1cmpA1 TRP 211 HH2 0.16 0.06 -0.29 -0.04 7.19 7.09 1cmpA1 LYS 212 H 0.34 0.76 0.31 -0.55 8.42 9.27 1cmpA1 LYS 212 HA 0.19 0.12 0.92 -0.75 4.32 4.79 1cmpA1 LYS 212 HB2 0.06 0.02 -0.12 -0.04 1.87 1.79 1cmpA1 LYS 212 HB3 0.05 0.06 0.12 -0.04 1.79 1.98 1cmpA1 LYS 212 HG2 -0.04 0.07 -0.27 -0.04 1.46 1.17 1cmpA1 LYS 212 HG3 -0.01 -0.02 0.03 -0.04 1.46 1.42 1cmpA1 LYS 212 HD2 -0.02 -0.02 -0.03 -0.04 1.69 1.59 1cmpA1 LYS 212 HD3 -0.00 -0.01 -0.04 -0.04 1.68 1.59 1cmpA1 LYS 212 HE2 -0.00 0.02 -0.07 -0.04 2.99 2.89 1cmpA1 LYS 212 HE3 -0.03 0.00 -0.09 -0.04 2.99 2.83 1cmpA1 LEU 213 H -0.30 0.15 0.12 -0.55 8.37 7.80 1cmpA1 LEU 213 HA -0.91 0.14 0.68 -0.75 4.35 3.50 1cmpA1 LEU 213 HB2 -2.03 -0.02 0.05 -0.04 1.64 -0.40 1cmpA1 LEU 213 HB3 -0.58 -0.02 0.13 -0.04 1.64 1.13 1cmpA1 LEU 213 HG -0.47 0.03 -0.24 -0.04 1.64 0.92 1cmpA1 LEU 213 HD13 -1.14 0.02 -0.17 -0.04 0.93 -0.40 1cmpA1 LEU 213 HD23 -0.34 -0.01 -0.06 -0.04 0.89 0.43 1cmpA1 GLU 214 H -0.30 0.73 0.48 -0.55 8.60 8.97 1cmpA1 GLU 214 HA -0.14 0.16 0.90 -0.75 4.29 4.45 1cmpA1 GLU 214 HB2 -0.06 0.00 -0.07 -0.04 2.09 1.93 1cmpA1 GLU 214 HB3 -0.06 -0.00 0.12 -0.04 1.99 2.01 1cmpA1 GLU 214 HG2 -0.08 0.07 -0.44 -0.04 2.34 1.85 1cmpA1 GLU 214 HG3 -0.05 0.10 -0.15 -0.04 2.34 2.20 1cmpA1 LYS 215 H -0.08 0.12 0.15 -0.55 8.42 8.06 1cmpA1 LYS 215 HA -0.07 0.20 0.90 -0.75 4.32 4.60 1cmpA1 LYS 215 HB2 -0.05 -0.03 0.07 -0.04 1.87 1.81 1cmpA1 LYS 215 HB3 -0.05 0.05 -0.04 -0.04 1.79 1.71 1cmpA1 LYS 215 HG2 -0.07 0.01 -0.18 -0.04 1.46 1.18 1cmpA1 LYS 215 HG3 -0.06 -0.04 -0.04 -0.04 1.46 1.28 1cmpA1 LYS 215 HD2 -0.04 -0.01 -0.03 -0.04 1.69 1.56 1cmpA1 LYS 215 HD3 -0.05 0.00 -0.08 -0.04 1.68 1.51 1cmpA1 LYS 215 HE2 -0.03 0.02 -0.01 -0.04 2.99 2.92 1cmpA1 LYS 215 HE3 -0.04 0.01 -0.05 -0.04 2.99 2.87 1cmpA1 ASN 216 H -0.05 0.61 0.25 -0.55 8.53 8.79 1cmpA1 ASN 216 HD21 -0.32 0.56 0.17 -0.04 7.03 7.40 1cmpA1 ASN 216 HD22 0.02 -0.11 -0.00 -0.04 7.74 7.61 1cmpA1 ASN 216 HA -0.02 0.24 0.81 -0.75 4.76 5.03 1cmpA1 ASN 216 HB2 -0.02 -0.09 0.12 -0.04 2.88 2.85 1cmpA1 ASN 216 HB3 0.00 0.10 0.00 -0.04 2.79 2.85 1cmpA1 ASP 217 H -0.03 0.17 0.10 -0.55 8.40 8.10 1cmpA1 ASP 217 HA -0.03 0.14 0.37 -0.75 4.63 4.36 1cmpA1 ASP 217 HB2 -0.02 -0.03 0.07 -0.04 2.71 2.68 1cmpA1 ASP 217 HB3 -0.02 0.05 0.09 -0.04 2.70 2.77 1cmpA1 ALA 218 H -0.07 0.03 -0.39 -0.55 8.40 7.42 1cmpA1 ALA 218 HA -0.06 0.18 0.64 -0.75 4.34 4.35 1cmpA1 ALA 218 HB3 -0.13 0.03 0.09 -0.04 1.41 1.36 1cmpA1 ASN 219 H -0.06 0.45 -0.35 -0.55 8.53 8.02 1cmpA1 ASN 219 HD21 -0.03 -0.04 -0.07 -0.04 7.03 6.85 1cmpA1 ASN 219 HD22 -0.04 0.03 -0.37 -0.04 7.74 7.32 1cmpA1 ASN 219 HA -0.05 0.05 0.27 -0.75 4.76 4.28 1cmpA1 ASN 219 HB2 -0.05 0.32 0.40 -0.04 2.88 3.50 1cmpA1 ASN 219 HB3 -0.04 -0.07 0.28 -0.04 2.79 2.91 1cmpA1 ASN 220 H -0.13 -0.01 -0.15 -0.55 8.53 7.70 1cmpA1 ASN 220 HD21 -0.23 -0.01 0.01 -0.04 7.03 6.76 1cmpA1 ASN 220 HD22 -0.52 0.40 0.15 -0.04 7.74 7.73 1cmpA1 ASN 220 HA -0.08 0.21 0.97 -0.75 4.76 5.11 1cmpA1 ASN 220 HB2 -0.46 0.05 0.07 -0.04 2.88 2.50 1cmpA1 ASN 220 HB3 -0.22 0.03 0.06 -0.04 2.79 2.62 1cmpA1 GLU 221 H 0.01 0.13 0.18 -0.55 8.60 8.37 1cmpA1 GLU 221 HA -0.07 0.26 1.07 -0.75 4.29 4.81 1cmpA1 GLU 221 HB2 -0.03 -0.05 0.12 -0.04 2.09 2.10 1cmpA1 GLU 221 HB3 -0.18 0.02 -0.02 -0.04 1.99 1.77 1cmpA1 GLU 221 HG2 -0.12 0.04 -0.17 -0.04 2.34 2.05 1cmpA1 GLU 221 HG3 -0.06 -0.02 -0.07 -0.04 2.34 2.14 1cmpA1 GLN 222 H -0.09 0.73 0.42 -0.55 8.47 8.98 1cmpA1 GLN 222 HE21 0.09 0.44 0.10 -0.04 6.97 7.56 1cmpA1 GLN 222 HE22 0.11 0.02 -0.10 -0.04 7.69 7.68 1cmpA1 GLN 222 HA 0.05 0.07 0.41 -0.75 4.36 4.14 1cmpA1 GLN 222 HB2 0.12 0.13 0.06 -0.04 2.15 2.42 1cmpA1 GLN 222 HB3 0.24 -0.01 0.07 -0.04 2.02 2.29 1cmpA1 GLN 222 HG2 0.07 -0.02 -0.11 -0.04 2.40 2.29 1cmpA1 GLN 222 HG3 0.06 0.03 -0.22 -0.04 2.39 2.22 1cmpA1 TRP 223 H 0.23 0.54 0.21 -0.55 7.97 8.40 1cmpA1 TRP 223 HE1 -0.15 -0.02 -0.11 -0.04 10.20 9.87 1cmpA1 TRP 223 HA -0.01 0.20 0.69 -0.75 4.62 4.75 1cmpA1 TRP 223 HB2 -0.27 -0.01 0.12 -0.04 3.23 3.03 1cmpA1 TRP 223 HB3 -0.08 0.01 -0.12 -0.04 3.23 3.00 1cmpA1 TRP 223 HD1 -0.17 0.04 -0.29 -0.04 7.22 6.76 1cmpA1 TRP 223 HE3 -0.14 -0.01 -0.48 -0.04 7.59 6.91 1cmpA1 TRP 223 HZ2 -0.14 -0.02 -0.08 -0.04 7.44 7.16 1cmpA1 TRP 223 HZ3 -0.10 0.09 -0.09 -0.04 7.13 6.99 1cmpA1 TRP 223 HH2 -0.08 0.01 -0.05 -0.04 7.19 7.03 1cmpA1 ASP 224 H 0.21 0.77 0.37 -0.55 8.40 9.20 1cmpA1 ASP 224 HA 0.38 0.31 1.05 -0.75 4.63 5.62 1cmpA1 ASP 224 HB2 0.08 0.00 0.11 -0.04 2.71 2.86 1cmpA1 ASP 224 HB3 0.09 0.05 0.02 -0.04 2.70 2.82 1cmpA1 SER 225 H 0.13 0.65 0.22 -0.55 8.46 8.91 1cmpA1 SER 225 HA -0.18 0.43 1.26 -0.75 4.49 5.24 1cmpA1 SER 225 HB2 -0.72 -0.04 0.01 -0.04 3.95 3.16 1cmpA1 SER 225 HB3 -1.45 0.07 -0.20 -0.04 3.93 2.30 1cmpA1 LYS 226 H -0.21 0.32 0.19 -0.55 8.42 8.16 1cmpA1 LYS 226 HA -0.11 0.09 0.36 -0.75 4.32 3.91 1cmpA1 LYS 226 HB2 -0.17 -0.03 0.21 -0.04 1.87 1.84 1cmpA1 LYS 226 HB3 -0.14 0.04 -0.03 -0.04 1.79 1.62 1cmpA1 LYS 226 HG2 -0.08 0.01 0.05 -0.04 1.46 1.39 1cmpA1 LYS 226 HG3 -0.08 0.02 0.08 -0.04 1.46 1.43 1cmpA1 LYS 226 HD2 -0.07 0.01 0.03 -0.04 1.69 1.62 1cmpA1 LYS 226 HD3 -0.10 0.03 0.11 -0.04 1.68 1.69 1cmpA1 LYS 226 HE2 -0.04 0.02 0.01 -0.04 2.99 2.94 1cmpA1 LYS 226 HE3 -0.05 -0.01 0.03 -0.04 2.99 2.92 1cmpA1 SER 227 H -0.34 0.04 -0.23 -0.55 8.46 7.39 1cmpA1 SER 227 HA -0.28 0.09 0.29 -0.75 4.49 3.84 1cmpA1 SER 227 HB2 -1.10 -0.06 -0.10 -0.04 3.95 2.65 1cmpA1 SER 227 HB3 -0.92 0.04 0.04 -0.04 3.93 3.05 1cmpA1 GLY 228 H -0.23 0.53 -0.51 -0.55 8.43 7.67 1cmpA1 GLY 228 HA2 -0.06 0.02 0.29 -0.51 4.01 3.75 1cmpA1 GLY 228 HA3 -0.10 0.16 0.76 -0.51 4.01 4.31 1cmpA1 TYR 229 H -0.28 -0.06 -0.17 -0.55 8.29 7.23 1cmpA1 TYR 229 HA 0.10 0.32 0.77 -0.75 4.56 4.99 1cmpA1 TYR 229 HB2 0.19 -0.12 -0.13 -0.04 3.06 2.96 1cmpA1 TYR 229 HB3 0.28 0.15 -0.11 -0.04 2.98 3.26 1cmpA1 TYR 229 HD2 0.03 0.09 -0.34 -0.04 7.15 6.89 1cmpA1 TYR 229 HE2 -0.01 0.03 -0.18 -0.04 6.85 6.64 1cmpA1 MET 230 H 0.31 0.76 0.31 -0.55 8.47 9.31 1cmpA1 MET 230 HA 0.43 0.25 0.90 -0.75 4.52 5.35 1cmpA1 MET 230 HB2 0.14 -0.05 -0.00 -0.04 2.15 2.20 1cmpA1 MET 230 HB3 0.16 0.03 -0.10 -0.04 2.03 2.08 1cmpA1 MET 230 HG2 0.07 0.11 -0.32 -0.04 2.63 2.45 1cmpA1 MET 230 HG3 0.09 0.14 -0.35 -0.04 2.56 2.40 1cmpA1 MET 230 HE3 0.03 -0.03 -0.28 -0.04 2.10 1.78 1cmpA1 MET 231 H 0.11 0.77 0.28 -0.55 8.47 9.08 1cmpA1 MET 231 HA -0.12 0.15 0.59 -0.75 4.52 4.38 1cmpA1 MET 231 HB2 -0.54 -0.03 0.06 -0.04 2.15 1.60 1cmpA1 MET 231 HB3 -0.33 -0.04 0.02 -0.04 2.03 1.64 1cmpA1 MET 231 HG2 -0.96 0.06 -0.46 -0.04 2.63 1.23 1cmpA1 MET 231 HG3 -1.60 -0.00 -0.14 -0.04 2.56 0.77 1cmpA1 MET 231 HE3 -0.25 0.02 -0.03 -0.04 2.10 1.79 1cmpA1 LEU 232 H -0.07 0.17 0.08 -0.55 8.37 8.00 1cmpA1 LEU 232 HA -0.13 0.19 0.72 -0.75 4.35 4.38 1cmpA1 LEU 232 HB2 -0.06 -0.15 0.09 -0.04 1.64 1.48 1cmpA1 LEU 232 HB3 -0.19 0.09 0.13 -0.04 1.64 1.63 1cmpA1 LEU 232 HG -0.22 0.03 -0.01 -0.04 1.64 1.40 1cmpA1 LEU 232 HD13 -0.14 0.01 -0.02 -0.04 0.93 0.74 1cmpA1 LEU 232 HD23 -0.72 0.01 -0.02 -0.04 0.89 0.12 1cmpA1 PRO 233 HA 0.32 0.01 0.46 -0.51 4.44 4.71 1cmpA1 PRO 233 HB2 0.08 0.07 0.25 -0.04 2.28 2.64 1cmpA1 PRO 233 HB3 0.18 0.00 0.03 -0.04 2.02 2.19 1cmpA1 PRO 233 HG2 0.11 0.02 0.12 -0.04 2.03 2.24 1cmpA1 PRO 233 HG3 0.15 -0.00 0.00 -0.04 2.03 2.14 1cmpA1 PRO 233 HD2 -0.08 0.23 0.24 -0.04 3.68 4.02 1cmpA1 PRO 233 HD3 0.03 0.21 0.32 -0.04 3.65 4.16 1cmpA1 THR 234 H 0.03 0.50 0.03 -0.55 8.28 8.29 1cmpA1 THR 234 HA 0.09 0.04 0.28 -0.75 4.39 4.05 1cmpA1 THR 234 HB 0.11 0.00 -0.03 -0.04 4.32 4.36 1cmpA1 THR 234 HG23 0.05 0.08 -0.06 -0.04 1.22 1.25 1cmpA1 ASP 235 H 0.03 0.11 -0.44 -0.55 8.40 7.55 1cmpA1 ASP 235 HA 0.10 0.10 0.48 -0.75 4.63 4.56 1cmpA1 ASP 235 HB2 -0.04 0.05 0.13 -0.04 2.71 2.80 1cmpA1 ASP 235 HB3 0.03 0.06 -0.05 -0.04 2.70 2.70 1cmpA1 TYR 236 H -0.02 0.60 -0.07 -0.55 8.29 8.25 1cmpA1 TYR 236 HA -0.51 0.08 0.44 -0.75 4.56 3.81 1cmpA1 TYR 236 HB2 -0.67 0.04 -0.01 -0.04 3.06 2.37 1cmpA1 TYR 236 HB3 -0.45 0.04 0.04 -0.04 2.98 2.58 1cmpA1 TYR 236 HD2 -0.88 -0.00 -0.11 -0.04 7.15 6.12 1cmpA1 TYR 236 HE2 -0.57 0.03 -0.06 -0.04 6.85 6.21 1cmpA1 SER 237 H 0.01 0.64 -0.27 -0.55 8.46 8.30 1cmpA1 SER 237 HA -0.00 -0.05 0.38 -0.75 4.49 4.06 1cmpA1 SER 237 HB2 0.07 0.44 -0.01 -0.04 3.95 4.40 1cmpA1 SER 237 HB3 0.15 -0.20 -0.10 -0.04 3.93 3.74 1cmpA1 LEU 238 H -0.11 0.54 -0.57 -0.55 8.37 7.69 1cmpA1 LEU 238 HA 0.09 -0.06 0.35 -0.75 4.35 3.98 1cmpA1 LEU 238 HB2 -0.12 0.16 -0.00 -0.04 1.64 1.63 1cmpA1 LEU 238 HB3 -0.06 -0.08 0.03 -0.04 1.64 1.49 1cmpA1 LEU 238 HG -0.04 0.20 0.10 -0.04 1.64 1.87 1cmpA1 LEU 238 HD13 0.07 -0.01 -0.03 -0.04 0.93 0.92 1cmpA1 LEU 238 HD23 -0.45 -0.05 -0.08 -0.04 0.89 0.27 1cmpA1 ILE 239 H -0.34 0.58 -0.26 -0.55 8.25 7.68 1cmpA1 ILE 239 HA -0.13 0.18 0.96 -0.75 4.18 4.44 1cmpA1 ILE 239 HB -0.26 -0.01 0.09 -0.04 1.89 1.67 1cmpA1 ILE 239 HG12 -0.81 0.06 0.10 -0.04 1.49 0.79 1cmpA1 ILE 239 HG13 -0.89 -0.02 -0.08 -0.04 1.21 0.17 1cmpA1 ILE 239 HG23 -0.20 0.00 -0.13 -0.04 0.93 0.57 1cmpA1 ILE 239 HD13 -0.61 0.01 -0.01 -0.04 0.88 0.23 1cmpA1 GLN 240 H -0.18 0.25 -0.16 -0.55 8.47 7.83 1cmpA1 GLN 240 HE21 0.18 -0.00 -0.06 -0.04 6.97 7.05 1cmpA1 GLN 240 HE22 0.07 -0.08 -0.00 -0.04 7.69 7.64 1cmpA1 GLN 240 HA -0.09 0.17 0.70 -0.75 4.36 4.39 1cmpA1 GLN 240 HB2 -0.02 -0.01 0.14 -0.04 2.15 2.22 1cmpA1 GLN 240 HB3 0.00 -0.07 0.08 -0.04 2.02 2.00 1cmpA1 GLN 240 HG2 -0.05 0.04 -0.04 -0.04 2.40 2.30 1cmpA1 GLN 240 HG3 -0.31 0.11 -0.12 -0.04 2.39 2.03 1cmpA1 ASP 241 H 0.01 0.29 -0.11 -0.55 8.40 8.05 1cmpA1 ASP 241 HA -0.03 0.21 0.85 -0.75 4.63 4.90 1cmpA1 ASP 241 HB2 0.00 -0.02 0.06 -0.04 2.71 2.71 1cmpA1 ASP 241 HB3 0.06 0.00 0.14 -0.04 2.70 2.86 1cmpA1 PRO 242 HA -0.03 0.16 0.27 -0.51 4.44 4.33 1cmpA1 PRO 242 HB2 -0.03 0.03 -0.04 -0.04 2.28 2.20 1cmpA1 PRO 242 HB3 -0.03 0.10 0.07 -0.04 2.02 2.12 1cmpA1 PRO 242 HG2 -0.05 -0.03 0.10 -0.04 2.03 2.01 1cmpA1 PRO 242 HG3 -0.03 0.10 0.08 -0.04 2.03 2.14 1cmpA1 PRO 242 HD2 -0.05 0.04 0.26 -0.04 3.68 3.89 1cmpA1 PRO 242 HD3 -0.03 0.33 0.19 -0.04 3.65 4.10 1cmpA1 LYS 243 H -0.09 0.13 -0.11 -0.55 8.42 7.79 1cmpA1 LYS 243 HA -0.04 0.13 0.54 -0.75 4.32 4.20 1cmpA1 LYS 243 HB2 -0.19 -0.04 0.08 -0.04 1.87 1.68 1cmpA1 LYS 243 HB3 -0.07 0.01 0.01 -0.04 1.79 1.70 1cmpA1 LYS 243 HG2 -0.05 0.04 0.02 -0.04 1.46 1.43 1cmpA1 LYS 243 HG3 -0.06 -0.02 -0.00 -0.04 1.46 1.34 1cmpA1 LYS 243 HD2 -0.07 0.04 0.01 -0.04 1.69 1.63 1cmpA1 LYS 243 HD3 -0.14 -0.03 0.02 -0.04 1.68 1.49 1cmpA1 LYS 243 HE2 -0.07 -0.04 0.01 -0.04 2.99 2.85 1cmpA1 LYS 243 HE3 -0.04 0.03 0.00 -0.04 2.99 2.94 1cmpA1 TYR 244 H -0.08 0.05 -0.19 -0.55 8.29 7.52 1cmpA1 TYR 244 HA -0.03 -0.01 0.36 -0.75 4.56 4.12 1cmpA1 TYR 244 HB2 -0.03 0.08 0.18 -0.04 3.06 3.25 1cmpA1 TYR 244 HB3 -0.02 0.09 0.16 -0.04 2.98 3.17 1cmpA1 TYR 244 HD2 -0.00 0.01 -0.06 -0.04 7.15 7.06 1cmpA1 TYR 244 HE2 0.03 -0.02 -0.01 -0.04 6.85 6.80 1cmpA1 LEU 245 H 0.04 0.44 -0.23 -0.55 8.37 8.08 1cmpA1 LEU 245 HA -0.02 0.10 0.22 -0.75 4.35 3.89 1cmpA1 LEU 245 HB2 -0.04 0.10 0.00 -0.04 1.64 1.66 1cmpA1 LEU 245 HB3 -0.03 0.01 0.07 -0.04 1.64 1.65 1cmpA1 LEU 245 HG -0.04 -0.06 -0.19 -0.04 1.64 1.30 1cmpA1 LEU 245 HD13 -0.07 -0.01 0.06 -0.04 0.93 0.87 1cmpA1 LEU 245 HD23 -0.04 0.03 -0.04 -0.04 0.89 0.80 1cmpA1 SER 246 H -0.02 0.39 -0.19 -0.55 8.46 8.09 1cmpA1 SER 246 HA -0.05 0.05 0.36 -0.75 4.49 4.09 1cmpA1 SER 246 HB2 -0.06 -0.05 -0.00 -0.04 3.95 3.80 1cmpA1 SER 246 HB3 -0.04 0.00 0.12 -0.04 3.93 3.97 1cmpA1 ILE 247 H -0.06 0.39 -0.30 -0.55 8.25 7.74 1cmpA1 ILE 247 HA -0.30 0.02 0.50 -0.75 4.18 3.64 1cmpA1 ILE 247 HB -0.08 0.15 0.13 -0.04 1.89 2.04 1cmpA1 ILE 247 HG12 -0.10 -0.05 -0.03 -0.04 1.49 1.28 1cmpA1 ILE 247 HG13 -0.05 0.13 0.04 -0.04 1.21 1.28 1cmpA1 ILE 247 HG23 -0.43 -0.02 -0.05 -0.04 0.93 0.39 1cmpA1 ILE 247 HD13 0.06 -0.04 -0.20 -0.04 0.88 0.67 1cmpA1 VAL 248 H -0.08 0.66 0.02 -0.55 8.24 8.29 1cmpA1 VAL 248 HA -0.08 -0.02 0.39 -0.75 4.13 3.66 1cmpA1 VAL 248 HB -0.03 0.15 0.13 -0.04 2.12 2.33 1cmpA1 VAL 248 HG13 0.05 -0.02 -0.11 -0.04 0.97 0.84 1cmpA1 VAL 248 HG23 0.07 0.03 -0.07 -0.04 0.95 0.93 1cmpA1 LYS 249 H -0.09 0.55 -0.30 -0.55 8.42 8.02 1cmpA1 LYS 249 HA -0.05 0.01 0.20 -0.75 4.32 3.72 1cmpA1 LYS 249 HB2 -0.07 0.15 0.11 -0.04 1.87 2.01 1cmpA1 LYS 249 HB3 -0.05 -0.05 -0.02 -0.04 1.79 1.63 1cmpA1 LYS 249 HG2 -0.04 -0.03 0.00 -0.04 1.46 1.35 1cmpA1 LYS 249 HG3 -0.05 0.21 0.04 -0.04 1.46 1.62 1cmpA1 LYS 249 HD2 -0.04 -0.02 -0.03 -0.04 1.69 1.56 1cmpA1 LYS 249 HD3 -0.03 -0.03 -0.01 -0.04 1.68 1.56 1cmpA1 LYS 249 HE2 -0.03 0.02 -0.02 -0.04 2.99 2.92 1cmpA1 LYS 249 HE3 -0.04 0.01 -0.07 -0.04 2.99 2.86 1cmpA1 GLU 250 H -0.19 0.38 -0.25 -0.55 8.60 8.00 1cmpA1 GLU 250 HA -0.08 0.03 0.52 -0.75 4.29 4.01 1cmpA1 GLU 250 HB2 -0.21 0.17 0.23 -0.04 2.09 2.24 1cmpA1 GLU 250 HB3 -0.49 0.07 0.16 -0.04 1.99 1.68 1cmpA1 GLU 250 HG2 -0.05 -0.05 -0.06 -0.04 2.34 2.14 1cmpA1 GLU 250 HG3 -0.07 -0.01 0.06 -0.04 2.34 2.28 1cmpA1 TYR 251 H -0.37 0.63 -0.06 -0.55 8.29 7.93 1cmpA1 TYR 251 HA -0.12 0.08 0.42 -0.75 4.56 4.19 1cmpA1 TYR 251 HB2 -1.10 0.13 0.11 -0.04 3.06 2.15 1cmpA1 TYR 251 HB3 -0.94 -0.06 0.01 -0.04 2.98 1.95 1cmpA1 TYR 251 HD2 -0.40 0.02 -0.18 -0.04 7.15 6.54 1cmpA1 TYR 251 HE2 0.06 -0.03 -0.22 -0.04 6.85 6.62 1cmpA1 ALA 252 H -0.10 0.63 -0.10 -0.55 8.40 8.29 1cmpA1 ALA 252 HA 0.05 -0.01 0.45 -0.75 4.34 4.08 1cmpA1 ALA 252 HB3 0.03 0.02 -0.06 -0.04 1.41 1.35 1cmpA1 ASN 253 H -0.02 0.43 -0.33 -0.55 8.53 8.06 1cmpA1 ASN 253 HD21 -0.01 -0.09 -0.01 -0.04 7.03 6.88 1cmpA1 ASN 253 HD22 -0.03 0.44 0.11 -0.04 7.74 8.22 1cmpA1 ASN 253 HA 0.00 0.12 0.72 -0.75 4.76 4.85 1cmpA1 ASN 253 HB2 -0.01 0.12 0.15 -0.04 2.88 3.10 1cmpA1 ASN 253 HB3 -0.00 -0.09 0.11 -0.04 2.79 2.77 1cmpA1 ASP 254 H 0.03 0.28 -0.47 -0.55 8.40 7.70 1cmpA1 ASP 254 HA 0.01 0.05 0.77 -0.75 4.63 4.71 1cmpA1 ASP 254 HB2 0.02 0.12 -0.26 -0.04 2.71 2.56 1cmpA1 ASP 254 HB3 0.07 0.08 0.15 -0.04 2.70 2.96 1cmpA1 GLN 255 H -0.01 0.24 0.07 -0.55 8.47 8.22 1cmpA1 GLN 255 HE21 -0.11 0.06 0.05 -0.04 6.97 6.92 1cmpA1 GLN 255 HE22 -0.53 -0.00 -0.02 -0.04 7.69 7.10 1cmpA1 GLN 255 HA 0.08 0.14 0.45 -0.75 4.36 4.27 1cmpA1 GLN 255 HB2 -0.06 0.07 0.16 -0.04 2.15 2.28 1cmpA1 GLN 255 HB3 -0.19 0.01 0.12 -0.04 2.02 1.92 1cmpA1 GLN 255 HG2 -0.84 0.01 -0.06 -0.04 2.40 1.47 1cmpA1 GLN 255 HG3 0.03 -0.04 0.09 -0.04 2.39 2.42 1cmpA1 ASP 256 H -0.08 0.12 -0.10 -0.55 8.40 7.79 1cmpA1 ASP 256 HA -0.14 0.11 0.47 -0.75 4.63 4.32 1cmpA1 ASP 256 HB2 -0.01 -0.01 0.10 -0.04 2.71 2.74 1cmpA1 ASP 256 HB3 -0.00 0.05 0.04 -0.04 2.70 2.75 1cmpA1 LYS 257 H 0.05 0.12 -0.21 -0.55 8.42 7.83 1cmpA1 LYS 257 HA 0.09 0.03 0.40 -0.75 4.32 4.08 1cmpA1 LYS 257 HB2 0.09 -0.02 0.08 -0.04 1.87 1.98 1cmpA1 LYS 257 HB3 0.18 0.21 0.08 -0.04 1.79 2.22 1cmpA1 LYS 257 HG2 0.14 0.03 -0.05 -0.04 1.46 1.54 1cmpA1 LYS 257 HG3 0.36 -0.01 -0.18 -0.04 1.46 1.58 1cmpA1 LYS 257 HD2 0.12 -0.05 0.06 -0.04 1.69 1.78 1cmpA1 LYS 257 HD3 0.08 0.00 0.02 -0.04 1.68 1.74 1cmpA1 LYS 257 HE2 0.07 0.00 -0.01 -0.04 2.99 3.01 1cmpA1 LYS 257 HE3 0.06 0.02 -0.02 -0.04 2.99 3.02 1cmpA1 PHE 258 H 0.16 0.51 -0.12 -0.55 8.34 8.33 1cmpA1 PHE 258 HA -0.80 -0.02 0.48 -0.75 4.62 3.52 1cmpA1 PHE 258 HB2 -0.36 -0.01 0.12 -0.04 3.15 2.86 1cmpA1 PHE 258 HB3 -0.06 0.12 0.21 -0.04 3.06 3.29 1cmpA1 PHE 258 HD2 -0.28 -0.06 -0.04 -0.04 7.28 6.87 1cmpA1 PHE 258 HE2 -0.03 0.19 -0.08 -0.04 7.38 7.42 1cmpA1 PHE 258 HZ -0.36 -0.01 -0.15 -0.04 7.32 6.76 1cmpA1 PHE 259 H 0.11 0.68 -0.03 -0.55 8.34 8.55 1cmpA1 PHE 259 HA -0.38 0.04 0.41 -0.75 4.62 3.93 1cmpA1 PHE 259 HB2 -0.04 0.07 0.20 -0.04 3.15 3.33 1cmpA1 PHE 259 HB3 -0.06 -0.03 -0.00 -0.04 3.06 2.93 1cmpA1 PHE 259 HD2 -0.16 -0.07 -0.09 -0.04 7.28 6.91 1cmpA1 PHE 259 HE2 0.15 0.02 -0.15 -0.04 7.38 7.36 1cmpA1 PHE 259 HZ 0.17 0.33 0.03 -0.04 7.32 7.81 1cmpA1 LYS 260 H 0.10 0.54 -0.17 -0.55 8.42 8.34 1cmpA1 LYS 260 HA 0.04 0.04 0.48 -0.75 4.32 4.13 1cmpA1 LYS 260 HB2 0.06 0.01 0.11 -0.04 1.87 2.01 1cmpA1 LYS 260 HB3 0.06 0.10 0.22 -0.04 1.79 2.13 1cmpA1 LYS 260 HG2 0.04 -0.02 -0.14 -0.04 1.46 1.31 1cmpA1 LYS 260 HG3 0.03 -0.01 0.03 -0.04 1.46 1.47 1cmpA1 LYS 260 HD2 0.04 -0.01 -0.02 -0.04 1.69 1.66 1cmpA1 LYS 260 HD3 0.05 -0.01 0.00 -0.04 1.68 1.68 1cmpA1 ASP 261 H 0.03 0.59 -0.05 -0.55 8.40 8.42 1cmpA1 ASP 261 HA 0.04 0.02 0.45 -0.75 4.63 4.39 1cmpA1 ASP 261 HB2 0.04 0.13 0.16 -0.04 2.71 2.99 1cmpA1 ASP 261 HB3 0.14 -0.08 -0.00 -0.04 2.70 2.71 1cmpA1 PHE 262 H -0.05 0.71 -0.09 -0.55 8.34 8.35 1cmpA1 PHE 262 HA -0.04 -0.05 0.30 -0.75 4.62 4.08 1cmpA1 PHE 262 HB2 -0.54 0.04 0.04 -0.04 3.15 2.64 1cmpA1 PHE 262 HB3 -0.38 0.06 0.07 -0.04 3.06 2.77 1cmpA1 PHE 262 HD2 -0.13 0.12 -0.26 -0.04 7.28 6.97 1cmpA1 PHE 262 HE2 -0.42 0.06 -0.03 -0.04 7.38 6.95 1cmpA1 PHE 262 HZ -0.65 0.00 -0.04 -0.04 7.32 6.59 1cmpA1 SER 263 H 0.03 0.55 -0.27 -0.55 8.46 8.22 1cmpA1 SER 263 HA 0.01 0.00 0.26 -0.75 4.49 4.01 1cmpA1 SER 263 HB2 -0.01 0.12 0.13 -0.04 3.95 4.15 1cmpA1 SER 263 HB3 0.00 0.04 0.21 -0.04 3.93 4.14 1cmpA1 LYS 264 H -0.01 0.51 -0.07 -0.55 8.42 8.29 1cmpA1 LYS 264 HA -0.03 0.02 0.40 -0.75 4.32 3.96 1cmpA1 LYS 264 HB2 -0.00 0.07 0.18 -0.04 1.87 2.08 1cmpA1 LYS 264 HB3 -0.01 -0.06 0.02 -0.04 1.79 1.70 1cmpA1 LYS 264 HG2 -0.01 -0.03 0.06 -0.04 1.46 1.44 1cmpA1 LYS 264 HG3 -0.00 0.13 0.11 -0.04 1.46 1.66 1cmpA1 LYS 264 HD2 0.01 -0.04 0.00 -0.04 1.69 1.62 1cmpA1 LYS 264 HD3 0.00 -0.02 0.00 -0.04 1.68 1.62 1cmpA1 LYS 264 HE2 0.02 -0.05 -0.04 -0.04 2.99 2.88 1cmpA1 LYS 264 HE3 0.02 0.10 -0.11 -0.04 2.99 2.97 1cmpA1 ALA 265 H -0.06 0.63 -0.12 -0.55 8.40 8.31 1cmpA1 ALA 265 HA -0.03 -0.00 0.35 -0.75 4.34 3.91 1cmpA1 ALA 265 HB3 -0.06 -0.01 0.11 -0.04 1.41 1.41 1cmpA1 PHE 266 H -0.19 0.68 -0.12 -0.55 8.34 8.15 1cmpA1 PHE 266 HA -0.19 0.01 0.46 -0.75 4.62 4.15 1cmpA1 PHE 266 HB2 -1.18 0.03 0.06 -0.04 3.15 2.03 1cmpA1 PHE 266 HB3 -0.36 0.07 0.07 -0.04 3.06 2.80 1cmpA1 PHE 266 HD2 -0.06 0.01 -0.06 -0.04 7.28 7.12 1cmpA1 PHE 266 HE2 0.15 -0.02 -0.17 -0.04 7.38 7.29 1cmpA1 PHE 266 HZ 0.14 -0.05 -0.04 -0.04 7.32 7.33 1cmpA1 GLU 267 H -0.03 0.55 -0.02 -0.55 8.60 8.56 1cmpA1 GLU 267 HA -0.12 0.03 0.49 -0.75 4.29 3.93 1cmpA1 GLU 267 HB2 -0.02 0.07 0.15 -0.04 2.09 2.25 1cmpA1 GLU 267 HB3 -0.06 0.04 0.16 -0.04 1.99 2.09 1cmpA1 GLU 267 HG2 -0.13 -0.06 -0.21 -0.04 2.34 1.91 1cmpA1 GLU 267 HG3 -0.10 0.04 0.05 -0.04 2.34 2.29 1cmpA1 LYS 268 H -0.07 0.53 -0.11 -0.55 8.42 8.22 1cmpA1 LYS 268 HA -0.09 -0.02 0.33 -0.75 4.32 3.79 1cmpA1 LYS 268 HB2 -0.04 -0.02 0.12 -0.04 1.87 1.89 1cmpA1 LYS 268 HB3 -0.03 0.11 0.17 -0.04 1.79 2.00 1cmpA1 LYS 268 HG2 -0.01 0.07 -0.23 -0.04 1.46 1.25 1cmpA1 LYS 268 HG3 -0.05 -0.05 0.00 -0.04 1.46 1.32 1cmpA1 LYS 268 HD2 -0.00 -0.06 0.01 -0.04 1.69 1.59 1cmpA1 LYS 268 HD3 0.02 -0.07 0.00 -0.04 1.68 1.59 1cmpA1 LYS 268 HE2 0.07 0.10 -0.07 -0.04 2.99 3.04 1cmpA1 LYS 268 HE3 0.03 -0.04 0.01 -0.04 2.99 2.95 1cmpA1 LEU 269 H -0.06 0.56 -0.18 -0.55 8.37 8.14 1cmpA1 LEU 269 HA 0.02 0.03 0.44 -0.75 4.35 4.09 1cmpA1 LEU 269 HB2 0.10 0.00 0.13 -0.04 1.64 1.84 1cmpA1 LEU 269 HB3 -0.07 0.14 0.20 -0.04 1.64 1.87 1cmpA1 LEU 269 HG 0.14 0.00 -0.23 -0.04 1.64 1.50 1cmpA1 LEU 269 HD13 0.45 -0.01 -0.02 -0.04 0.93 1.32 1cmpA1 LEU 269 HD23 0.42 -0.02 -0.02 -0.04 0.89 1.22 1cmpA1 LEU 270 H -0.20 0.59 -0.10 -0.55 8.37 8.11 1cmpA1 LEU 270 HA -0.09 0.01 0.57 -0.75 4.35 4.09 1cmpA1 LEU 270 HB2 -0.16 0.11 0.15 -0.04 1.64 1.70 1cmpA1 LEU 270 HB3 -0.05 -0.12 0.09 -0.04 1.64 1.53 1cmpA1 LEU 270 HG -0.72 0.25 0.04 -0.04 1.64 1.17 1cmpA1 LEU 270 HD13 -0.14 -0.04 -0.03 -0.04 0.93 0.68 1cmpA1 LEU 270 HD23 -0.16 -0.05 -0.02 -0.04 0.89 0.62 1cmpA1 GLU 271 H -0.13 0.45 -0.29 -0.55 8.60 8.09 1cmpA1 GLU 271 HA -0.04 0.10 0.82 -0.75 4.29 4.41 1cmpA1 GLU 271 HB2 -0.09 0.07 0.01 -0.04 2.09 2.04 1cmpA1 GLU 271 HB3 0.11 -0.07 0.07 -0.04 1.99 2.05 1cmpA1 GLU 271 HG2 -0.07 -0.04 -0.12 -0.04 2.34 2.08 1cmpA1 GLU 271 HG3 -0.14 0.06 -0.17 -0.04 2.34 2.05 1cmpA1 ASN 272 H -0.26 0.36 -0.07 -0.55 8.53 8.01 1cmpA1 ASN 272 HA -0.62 -0.03 0.58 -0.75 4.76 3.93 1cmpA1 ASN 272 HB2 -0.57 0.10 0.18 -0.04 2.88 2.55 1cmpA1 ASN 272 HB3 -2.43 -0.07 -0.04 -0.04 2.79 0.21 1cmpA1 ASN 272 HD21 0.07 0.07 0.01 -0.04 7.03 7.14 1cmpA1 ASN 272 HD22 0.06 -0.04 0.09 -0.04 7.74 7.82 1cmpA1 GLY 273 H -0.81 0.11 0.17 -0.55 8.43 7.36 1cmpA1 GLY 273 HA2 0.05 -0.02 0.29 -0.51 4.01 3.82 1cmpA1 GLY 273 HA3 -0.39 0.17 0.53 -0.51 4.01 3.81 1cmpA1 ILE 274 H -0.26 0.39 -0.15 -0.55 8.25 7.67 1cmpA1 ILE 274 HA -0.26 0.23 1.02 -0.75 4.18 4.42 1cmpA1 ILE 274 HB -0.25 0.09 0.02 -0.04 1.89 1.71 1cmpA1 ILE 274 HG12 0.02 -0.06 -0.25 -0.04 1.49 1.17 1cmpA1 ILE 274 HG13 -0.16 0.07 -0.52 -0.04 1.21 0.56 1cmpA1 ILE 274 HG23 -0.54 -0.02 -0.24 -0.04 0.93 0.09 1cmpA1 ILE 274 HD13 0.02 -0.05 -0.10 -0.04 0.88 0.71 1cmpA1 THR 275 H -0.29 0.65 0.31 -0.55 8.28 8.40 1cmpA1 THR 275 HA -0.15 0.15 0.88 -0.75 4.39 4.50 1cmpA1 THR 275 HB -0.15 -0.07 0.11 -0.04 4.32 4.17 1cmpA1 THR 275 HG23 -0.06 -0.01 -0.13 -0.04 1.22 0.98 1cmpA1 PHE 276 H 0.02 0.19 0.11 -0.55 8.34 8.11 1cmpA1 PHE 276 HA -0.06 0.17 0.96 -0.75 4.62 4.95 1cmpA1 PHE 276 HB2 -0.09 -0.05 0.12 -0.04 3.15 3.09 1cmpA1 PHE 276 HB3 -0.10 0.09 0.00 -0.04 3.06 3.01 1cmpA1 PHE 276 HD2 -0.12 0.02 -0.03 -0.04 7.28 7.10 1cmpA1 PHE 276 HE2 -0.19 0.11 -0.12 -0.04 7.38 7.13 1cmpA1 PHE 276 HZ -0.21 0.00 -0.16 -0.04 7.32 6.91 1cmpA1 PRO 277 HA 0.01 0.07 0.50 -0.51 4.44 4.51 1cmpA1 PRO 277 HB2 0.02 -0.13 0.05 -0.04 2.28 2.18 1cmpA1 PRO 277 HB3 0.00 0.03 0.12 -0.04 2.02 2.14 1cmpA1 PRO 277 HG2 0.01 0.10 0.12 -0.04 2.03 2.23 1cmpA1 PRO 277 HG3 -0.02 0.03 0.07 -0.04 2.03 2.08 1cmpA1 PRO 277 HD2 0.06 0.06 0.27 -0.04 3.68 4.03 1cmpA1 PRO 277 HD3 -0.05 0.27 0.38 -0.04 3.65 4.21 1cmpA1 LYS 278 H 0.01 0.14 0.14 -0.55 8.42 8.15 1cmpA1 LYS 278 HA 0.01 0.29 0.47 -0.75 4.32 4.33 1cmpA1 LYS 278 HB2 -0.00 -0.02 0.11 -0.04 1.87 1.92 1cmpA1 LYS 278 HB3 -0.00 -0.01 0.05 -0.04 1.79 1.78 1cmpA1 LYS 278 HG2 -0.02 0.12 0.13 -0.04 1.46 1.65 1cmpA1 LYS 278 HG3 -0.01 0.01 0.00 -0.04 1.46 1.42 1cmpA1 LYS 278 HD2 -0.03 0.00 0.01 -0.04 1.69 1.64 1cmpA1 LYS 278 HD3 -0.02 -0.04 0.02 -0.04 1.68 1.61 1cmpA1 LYS 278 HE2 -0.02 -0.04 0.02 -0.04 2.99 2.91 1cmpA1 LYS 278 HE3 -0.01 -0.03 0.04 -0.04 2.99 2.95 1cmpA1 ASP 279 H 0.01 -0.03 -0.43 -0.55 8.40 7.41 1cmpA1 ASP 279 HA 0.00 0.15 0.82 -0.75 4.63 4.85 1cmpA1 ASP 279 HB2 0.02 0.00 0.00 -0.04 2.71 2.69 1cmpA1 ASP 279 HB3 0.01 -0.03 0.05 -0.04 2.70 2.70 1cmpA1 ALA 280 H 0.02 0.32 -0.28 -0.55 8.40 7.91 1cmpA1 ALA 280 HA 0.02 -0.05 0.28 -0.75 4.34 3.84 1cmpA1 ALA 280 HB3 0.05 0.01 0.05 -0.04 1.41 1.47 1cmpA1 PRO 281 HA -0.05 -0.01 0.56 -0.51 4.44 4.43 1cmpA1 PRO 281 HB2 -0.24 0.11 0.06 -0.04 2.28 2.17 1cmpA1 PRO 281 HB3 0.07 -0.04 0.15 -0.04 2.02 2.16 1cmpA1 PRO 281 HG2 -0.23 0.01 0.07 -0.04 2.03 1.84 1cmpA1 PRO 281 HG3 0.07 -0.03 0.07 -0.04 2.03 2.10 1cmpA1 PRO 281 HD2 -0.00 0.05 0.20 -0.04 3.68 3.88 1cmpA1 PRO 281 HD3 0.04 0.12 0.15 -0.04 3.65 3.91 1cmpA1 SER 282 H -0.10 0.02 0.13 -0.55 8.46 7.96 1cmpA1 SER 282 HA -0.19 0.11 0.50 -0.75 4.49 4.15 1cmpA1 SER 282 HB2 -0.11 -0.05 -0.03 -0.04 3.95 3.72 1cmpA1 SER 282 HB3 -0.13 0.05 0.07 -0.04 3.93 3.88 1cmpA1 PRO 283 HA -0.50 0.09 0.39 -0.51 4.44 3.91 1cmpA1 PRO 283 HB2 -0.17 -0.03 -0.14 -0.04 2.28 1.89 1cmpA1 PRO 283 HB3 -0.32 0.02 -0.22 -0.04 2.02 1.46 1cmpA1 PRO 283 HG2 -0.16 -0.01 0.02 -0.04 2.03 1.84 1cmpA1 PRO 283 HG3 -0.22 0.05 -0.02 -0.04 2.03 1.80 1cmpA1 PRO 283 HD2 -0.20 0.05 0.17 -0.04 3.68 3.66 1cmpA1 PRO 283 HD3 -0.32 0.18 0.06 -0.04 3.65 3.53 1cmpA1 PHE 284 H -0.34 0.58 0.32 -0.55 8.34 8.35 1cmpA1 PHE 284 HA -0.21 0.12 0.85 -0.75 4.62 4.62 1cmpA1 PHE 284 HB2 -0.41 0.00 0.08 -0.04 3.15 2.78 1cmpA1 PHE 284 HB3 -0.32 -0.04 -0.04 -0.04 3.06 2.61 1cmpA1 PHE 284 HD2 0.18 0.03 -0.04 -0.04 7.28 7.41 1cmpA1 PHE 284 HE2 -0.02 -0.04 -0.03 -0.04 7.38 7.24 1cmpA1 PHE 284 HZ 0.25 -0.01 -0.07 -0.04 7.32 7.44 1cmpA1 ILE 285 H -0.14 0.17 0.06 -0.55 8.25 7.80 1cmpA1 ILE 285 HA -0.09 0.22 0.81 -0.75 4.18 4.37 1cmpA1 ILE 285 HB -0.09 -0.04 0.09 -0.04 1.89 1.81 1cmpA1 ILE 285 HG12 -0.08 0.01 -0.24 -0.04 1.49 1.14 1cmpA1 ILE 285 HG13 -0.06 -0.01 -0.07 -0.04 1.21 1.04 1cmpA1 ILE 285 HG23 -0.02 0.02 -0.20 -0.04 0.93 0.70 1cmpA1 ILE 285 HD13 -0.03 0.01 -0.18 -0.04 0.88 0.64 1cmpA1 PHE 286 H -0.04 0.21 -0.04 -0.55 8.34 7.91 1cmpA1 PHE 286 HA 0.07 0.06 0.57 -0.75 4.62 4.57 1cmpA1 PHE 286 HB2 -0.43 0.02 0.00 -0.04 3.15 2.70 1cmpA1 PHE 286 HB3 -0.78 0.09 0.01 -0.04 3.06 2.34 1cmpA1 PHE 286 HD2 0.00 0.03 -0.07 -0.04 7.28 7.20 1cmpA1 PHE 286 HE2 -0.15 -0.00 -0.10 -0.04 7.38 7.08 1cmpA1 PHE 286 HZ 0.33 -0.03 -0.12 -0.04 7.32 7.46 1cmpA1 LYS 287 H 0.10 0.09 0.13 -0.55 8.42 8.18 1cmpA1 LYS 287 HA -0.02 0.11 0.77 -0.75 4.32 4.43 1cmpA1 LYS 287 HB2 0.00 -0.03 0.05 -0.04 1.87 1.85 1cmpA1 LYS 287 HB3 0.00 0.05 -0.03 -0.04 1.79 1.77 1cmpA1 LYS 287 HG2 0.02 0.02 0.01 -0.04 1.46 1.47 1cmpA1 LYS 287 HG3 0.07 -0.01 0.03 -0.04 1.46 1.51 1cmpA1 LYS 287 HD2 0.05 -0.02 -0.05 -0.04 1.69 1.64 1cmpA1 LYS 287 HD3 0.03 0.06 -0.09 -0.04 1.68 1.63 1cmpA1 LYS 287 HE2 0.04 -0.02 -0.01 -0.04 2.99 2.96 1cmpA1 LYS 287 HE3 0.03 0.01 -0.02 -0.04 2.99 2.97 1cmpA1 THR 288 H 0.01 0.11 0.09 -0.55 8.28 7.94 1cmpA1 THR 288 HA 0.19 0.20 0.60 -0.75 4.39 4.62 1cmpA1 THR 288 HB 0.11 0.01 0.07 -0.04 4.32 4.46 1cmpA1 THR 288 HG23 0.10 0.06 -0.03 -0.04 1.22 1.30 1cmpA1 LEU 289 H 0.18 0.23 0.08 -0.55 8.37 8.31 1cmpA1 LEU 289 HA 0.07 0.09 0.34 -0.75 4.35 4.09 1cmpA1 LEU 289 HB2 0.06 0.01 0.15 -0.04 1.64 1.82 1cmpA1 LEU 289 HB3 0.05 0.12 0.06 -0.04 1.64 1.83 1cmpA1 LEU 289 HG 0.11 -0.02 0.09 -0.04 1.64 1.78 1cmpA1 LEU 289 HD13 0.04 0.01 -0.12 -0.04 0.93 0.81 1cmpA1 LEU 289 HD23 0.07 0.01 0.02 -0.04 0.89 0.95 1cmpA1 GLU 290 H 0.06 0.10 -0.24 -0.55 8.60 7.98 1cmpA1 GLU 290 HA 0.04 0.12 0.14 -0.75 4.29 3.83 1cmpA1 GLU 290 HB2 0.04 0.05 0.08 -0.04 2.09 2.23 1cmpA1 GLU 290 HB3 0.04 -0.04 0.04 -0.04 1.99 2.00 1cmpA1 GLU 290 HG2 0.03 0.01 -0.14 -0.04 2.34 2.20 1cmpA1 GLU 290 HG3 0.03 0.02 0.02 -0.04 2.34 2.38 1cmpA1 GLU 291 H 0.04 0.05 -0.28 -0.55 8.60 7.86 1cmpA1 GLU 291 HA 0.03 0.08 0.42 -0.75 4.29 4.07 1cmpA1 GLU 291 HB2 0.02 -0.01 0.12 -0.04 2.09 2.18 1cmpA1 GLU 291 HB3 0.02 0.02 0.01 -0.04 1.99 2.00 1cmpA1 GLU 291 HG2 0.02 0.04 0.06 -0.04 2.34 2.42 1cmpA1 GLU 291 HG3 0.03 -0.02 0.02 -0.04 2.34 2.33 1cmpA1 GLN 292 H 0.03 0.33 -0.50 -0.55 8.47 7.79 1cmpA1 GLN 292 HE21 -0.01 -0.04 -0.19 -0.04 6.97 6.70 1cmpA1 GLN 292 HE22 0.01 0.16 -0.73 -0.04 7.69 7.09 1cmpA1 GLN 292 HA 0.02 0.11 0.58 -0.75 4.36 4.32 1cmpA1 GLN 292 HB2 0.03 0.06 0.04 -0.04 2.15 2.23 1cmpA1 GLN 292 HB3 0.02 -0.04 0.04 -0.04 2.02 1.99 1cmpA1 GLN 292 HG2 0.02 -0.03 -0.10 -0.04 2.40 2.25 1cmpA1 GLN 292 HG3 0.01 -0.02 -0.22 -0.04 2.39 2.12 1cmpA1 GLY 293 H 0.03 0.32 -0.30 -0.55 8.43 7.93 1cmpA1 GLY 293 HA2 0.02 0.01 0.28 -0.51 4.01 3.81 1cmpA1 GLY 293 HA3 0.02 0.03 0.55 -0.51 4.01 4.10 1cmpA1 LEU 294 H 0.03 0.47 -0.18 -0.55 8.37 8.15 1cmpA1 LEU 294 HA 0.02 0.28 0.73 -0.75 4.35 4.62 1cmpA1 LEU 294 HB2 0.03 -0.06 0.05 -0.04 1.64 1.62 1cmpA1 LEU 294 HB3 0.02 -0.00 0.02 -0.04 1.64 1.64 1cmpA1 LEU 294 HG 0.02 0.12 -0.38 -0.04 1.64 1.35 1cmpA1 LEU 294 HD13 0.02 -0.02 -0.05 -0.04 0.93 0.84 1cmpA1 LEU 294 HD23 0.02 0.03 -0.09 -0.04 0.89 0.80