============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. HIS 3 0.900 -0.210 -2.600 -26.409 -99.200 -91.000 HIS 4 0.900 -4.714 2.358 -23.724 -99.200 -91.000 HIS 5 0.900 0.437 0.466 -14.984 -99.200 -91.000 HIS 6 0.900 -3.748 4.678 -15.995 -99.200 -91.000 HIS 7 0.900 -9.047 -4.202 -15.784 -99.200 -91.000 HIS 8 0.900 -12.364 -0.748 -14.752 -99.200 -91.000 TYR 19 0.840 -0.179 2.953 6.503 -99.200 -91.000 TYR 23 0.840 -2.197 -8.383 -0.077 -99.200 -91.000 PHE 26 1.000 -13.170 -2.957 1.425 -99.200 -91.000 PHE 34 1.000 -1.595 -2.365 5.592 -99.200 -91.000 PHE 36 1.000 -8.992 -6.414 13.119 -99.200 -91.000 HIS 37 0.900 -7.494 -3.632 5.850 -99.200 -91.000 HIS 42 0.900 -6.808 -7.839 2.597 -99.200 -91.000 TYR 51 0.840 8.164 -1.355 -7.208 -99.200 -91.000 PHE 58 1.000 1.400 1.714 0.979 -99.200 -91.000 TYR 63 0.840 4.506 0.189 -11.701 -99.200 -91.000 HIS 69 0.900 4.517 5.823 1.389 -99.200 -91.000 TYR 73 0.840 0.660 7.955 1.442 -99.200 -91.000 HIS 74 0.900 6.851 7.491 4.837 -99.200 -91.000 PHE 80 1.000 10.048 5.587 -1.291 -99.200 -91.000 PHE 93 1.000 10.405 -6.120 -8.155 -99.200 -91.000 PHE 102 1.000 10.886 10.837 8.403 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ghfA15 MET -8 HA -0.16 -0.07 0.20 -0.75 4.52 3.74 2ghfA15 MET -8 HB2 -0.14 -0.06 0.05 -0.04 2.15 1.95 2ghfA15 MET -8 HB3 -0.12 -0.01 0.06 -0.04 2.03 1.93 2ghfA15 MET -8 HG2 -0.20 -0.01 -0.00 -0.04 2.63 2.38 2ghfA15 MET -8 HG3 -0.24 -0.01 0.02 -0.04 2.56 2.29 2ghfA15 MET -8 HE3 -0.55 0.03 0.05 -0.04 2.10 1.59 2ghfA15 ALA -7 H -0.24 0.04 0.08 -0.55 8.40 7.73 2ghfA15 ALA -7 HA -0.38 0.02 0.32 -0.75 4.34 3.54 2ghfA15 ALA -7 HB3 -0.43 0.03 0.02 -0.04 1.41 0.99 2ghfA15 HIS -6 H -0.58 0.13 0.17 -0.55 8.41 7.59 2ghfA15 HIS -6 HA -0.08 0.25 0.70 -0.75 4.63 4.74 2ghfA15 HIS -6 HB2 -0.10 -0.01 0.05 -0.04 3.26 3.17 2ghfA15 HIS -6 HB3 -0.05 0.02 0.18 -0.04 3.20 3.31 2ghfA15 HIS -6 HD2 -0.13 -0.03 -0.09 -0.04 6.97 6.67 2ghfA15 HIS -6 HE1 -0.04 0.00 -0.04 -0.04 7.75 7.63 2ghfA15 HIS -5 H -0.17 0.21 0.05 -0.55 8.41 7.96 2ghfA15 HIS -5 HA 0.01 0.17 0.41 -0.75 4.63 4.47 2ghfA15 HIS -5 HB2 0.00 0.18 0.02 -0.04 3.26 3.43 2ghfA15 HIS -5 HB3 0.03 0.02 0.12 -0.04 3.20 3.32 2ghfA15 HIS -5 HD2 0.05 0.07 -0.13 -0.04 6.97 6.91 2ghfA15 HIS -5 HE1 0.02 0.03 0.01 -0.04 7.75 7.76 2ghfA15 HIS -4 H 0.04 0.10 -0.30 -0.55 8.41 7.70 2ghfA15 HIS -4 HA -0.04 0.07 0.25 -0.75 4.63 4.16 2ghfA15 HIS -4 HB2 -0.08 0.02 -0.17 -0.04 3.26 3.01 2ghfA15 HIS -4 HB3 -0.29 0.18 0.13 -0.04 3.20 3.17 2ghfA15 HIS -4 HD2 0.04 0.05 0.02 -0.04 6.97 7.04 2ghfA15 HIS -4 HE1 -0.46 -0.17 0.03 -0.04 7.75 7.11 2ghfA15 HIS -3 H -0.09 0.59 -0.67 -0.55 8.41 7.70 2ghfA15 HIS -3 HA -0.09 -0.02 0.51 -0.75 4.63 4.27 2ghfA15 HIS -3 HB2 0.04 0.09 -0.10 -0.04 3.26 3.25 2ghfA15 HIS -3 HB3 0.02 -0.16 -0.26 -0.04 3.20 2.76 2ghfA15 HIS -3 HD2 -0.02 -0.06 -0.05 -0.04 6.97 6.79 2ghfA15 HIS -3 HE1 0.02 0.01 0.02 -0.04 7.75 7.75 2ghfA15 HIS -2 H 0.11 0.05 0.14 -0.55 8.41 8.16 2ghfA15 HIS -2 HA -0.11 0.24 0.54 -0.75 4.63 4.55 2ghfA15 HIS -2 HB2 -0.11 0.08 0.09 -0.04 3.26 3.29 2ghfA15 HIS -2 HB3 -0.13 -0.14 0.09 -0.04 3.20 2.98 2ghfA15 HIS -2 HD2 -1.25 -0.05 -0.20 -0.04 6.97 5.43 2ghfA15 HIS -2 HE1 -0.07 0.02 0.00 -0.04 7.75 7.66 2ghfA15 HIS -1 H 0.14 -0.11 -0.06 -0.55 8.41 7.84 2ghfA15 HIS -1 HA 0.07 0.34 0.84 -0.75 4.63 5.12 2ghfA15 HIS -1 HB2 0.02 -0.23 0.19 -0.04 3.26 3.20 2ghfA15 HIS -1 HB3 0.02 -0.03 0.05 -0.04 3.20 3.20 2ghfA15 HIS -1 HD2 -0.03 -0.05 -0.03 -0.04 6.97 6.82 2ghfA15 HIS -1 HE1 0.09 0.04 -0.02 -0.04 7.75 7.81 2ghfA15 ASN 60 H 0.11 0.01 0.11 -0.55 8.53 8.22 2ghfA15 ASN 60 HA -0.09 -0.02 0.17 -0.75 4.76 4.06 2ghfA15 ASN 60 HB2 -0.41 -0.14 -0.08 -0.04 2.88 2.21 2ghfA15 ASN 60 HB3 -0.15 0.22 0.14 -0.04 2.79 2.96 2ghfA15 ASN 60 HD21 -0.14 0.05 0.12 -0.04 7.03 7.01 2ghfA15 ASN 60 HD22 -0.17 0.02 0.01 -0.04 7.74 7.56 2ghfA15 GLN 61 H 0.03 -0.14 -0.23 -0.55 8.47 7.58 2ghfA15 GLN 61 HA -0.01 0.26 0.64 -0.75 4.36 4.50 2ghfA15 GLN 61 HB2 -0.03 -0.20 0.09 -0.04 2.15 1.96 2ghfA15 GLN 61 HB3 -0.01 0.07 -0.03 -0.04 2.02 2.01 2ghfA15 GLN 61 HG2 0.03 0.11 -0.09 -0.04 2.40 2.42 2ghfA15 GLN 61 HG3 0.09 -0.11 -0.19 -0.04 2.39 2.15 2ghfA15 GLN 61 HE21 0.06 0.06 -0.03 -0.04 6.97 7.02 2ghfA15 GLN 61 HE22 0.06 0.00 -0.01 -0.04 7.69 7.70 2ghfA15 GLN 62 H -0.04 -0.13 0.00 -0.55 8.47 7.75 2ghfA15 GLN 62 HA -0.04 0.30 0.79 -0.75 4.36 4.66 2ghfA15 GLN 62 HB2 -0.05 0.07 0.03 -0.04 2.15 2.15 2ghfA15 GLN 62 HB3 -0.06 -0.25 0.17 -0.04 2.02 1.84 2ghfA15 GLN 62 HG2 -0.04 0.04 -0.37 -0.04 2.40 1.99 2ghfA15 GLN 62 HG3 -0.04 0.08 -0.05 -0.04 2.39 2.35 2ghfA15 GLN 62 HE21 -0.03 0.06 -0.05 -0.04 6.97 6.91 2ghfA15 GLN 62 HE22 -0.04 0.00 -0.02 -0.04 7.69 7.59 2ghfA15 ASN 63 H -0.05 -0.03 0.07 -0.55 8.53 7.97 2ghfA15 ASN 63 HA -0.04 -0.10 0.40 -0.75 4.76 4.27 2ghfA15 ASN 63 HB2 -0.06 -0.23 -0.05 -0.04 2.88 2.49 2ghfA15 ASN 63 HB3 -0.08 0.34 0.10 -0.04 2.79 3.12 2ghfA15 ASN 63 HD21 -0.14 0.12 -0.02 -0.04 7.03 6.95 2ghfA15 ASN 63 HD22 -0.06 -0.04 -0.03 -0.04 7.74 7.57 2ghfA15 LYS 64 H -0.04 0.03 0.08 -0.55 8.42 7.93 2ghfA15 LYS 64 HA -0.03 0.12 0.36 -0.75 4.32 4.02 2ghfA15 LYS 64 HB2 -0.04 -0.11 0.16 -0.04 1.87 1.84 2ghfA15 LYS 64 HB3 -0.02 0.14 -0.00 -0.04 1.79 1.86 2ghfA15 LYS 64 HG2 -0.05 -0.10 0.05 -0.04 1.46 1.31 2ghfA15 LYS 64 HG3 -0.05 0.04 0.05 -0.04 1.46 1.45 2ghfA15 LYS 64 HD2 -0.03 0.03 -0.02 -0.04 1.69 1.63 2ghfA15 LYS 64 HD3 -0.03 -0.00 -0.00 -0.04 1.68 1.60 2ghfA15 LYS 64 HE2 -0.02 -0.01 0.01 -0.04 2.99 2.93 2ghfA15 LYS 64 HE3 -0.02 0.07 0.01 -0.04 2.99 3.01 2ghfA15 LYS 65 H -0.02 -0.10 -0.17 -0.55 8.42 7.57 2ghfA15 LYS 65 HA 0.00 -0.08 0.21 -0.75 4.32 3.70 2ghfA15 LYS 65 HB2 -0.01 0.32 -0.36 -0.04 1.87 1.78 2ghfA15 LYS 65 HB3 0.02 0.05 0.09 -0.04 1.79 1.90 2ghfA15 LYS 65 HG2 -0.02 -0.04 -0.13 -0.04 1.46 1.22 2ghfA15 LYS 65 HG3 -0.01 0.09 -0.06 -0.04 1.46 1.44 2ghfA15 LYS 65 HD2 0.00 -0.07 0.02 -0.04 1.69 1.60 2ghfA15 LYS 65 HD3 -0.00 -0.01 -0.03 -0.04 1.68 1.60 2ghfA15 LYS 65 HE2 0.03 0.06 0.07 -0.04 2.99 3.11 2ghfA15 LYS 65 HE3 0.01 -0.14 -0.02 -0.04 2.99 2.80 2ghfA15 VAL 66 H 0.05 0.09 0.07 -0.55 8.24 7.90 2ghfA15 VAL 66 HA 0.08 0.05 0.63 -0.75 4.13 4.12 2ghfA15 VAL 66 HB 0.11 -0.13 0.08 -0.04 2.12 2.13 2ghfA15 VAL 66 HG13 0.15 0.04 0.00 -0.04 0.97 1.11 2ghfA15 VAL 66 HG23 0.14 0.02 -0.07 -0.04 0.95 1.00 2ghfA15 GLU 67 H 0.05 0.04 0.03 -0.55 8.60 8.18 2ghfA15 GLU 67 HA 0.01 0.27 0.79 -0.75 4.29 4.60 2ghfA15 GLU 67 HB2 -0.02 -0.26 0.16 -0.04 2.09 1.92 2ghfA15 GLU 67 HB3 -0.04 0.07 0.02 -0.04 1.99 2.00 2ghfA15 GLU 67 HG2 -0.01 0.16 -0.15 -0.04 2.34 2.30 2ghfA15 GLU 67 HG3 0.01 0.04 -0.07 -0.04 2.34 2.28 2ghfA15 GLY 68 H -0.08 -0.08 0.09 -0.55 8.43 7.81 2ghfA15 GLY 68 HA2 -0.62 0.29 0.78 -0.51 4.01 3.95 2ghfA15 GLY 68 HA3 -0.27 0.04 0.25 -0.51 4.01 3.51 2ghfA15 GLY 69 H -0.10 -0.21 -0.05 -0.55 8.43 7.53 2ghfA15 GLY 69 HA2 -0.53 0.35 0.97 -0.51 4.01 4.29 2ghfA15 GLY 69 HA3 -0.26 -0.13 -0.12 -0.51 4.01 2.99 2ghfA15 TYR 70 H -0.25 0.58 -0.12 -0.55 8.29 7.95 2ghfA15 TYR 70 HA -0.91 0.14 0.83 -0.75 4.56 3.86 2ghfA15 TYR 70 HB2 -0.56 0.01 0.18 -0.04 3.06 2.65 2ghfA15 TYR 70 HB3 -1.05 0.03 -0.04 -0.04 2.98 1.88 2ghfA15 TYR 70 HD2 -0.48 0.02 -0.21 -0.04 7.15 6.44 2ghfA15 TYR 70 HE2 0.02 -0.08 -0.21 -0.04 6.85 6.54 2ghfA15 GLU 71 H -0.11 0.21 0.06 -0.55 8.60 8.21 2ghfA15 GLU 71 HA 0.20 0.08 0.72 -0.75 4.29 4.55 2ghfA15 GLU 71 HB2 0.10 -0.06 -0.03 -0.04 2.09 2.06 2ghfA15 GLU 71 HB3 0.25 -0.06 0.04 -0.04 1.99 2.18 2ghfA15 GLU 71 HG2 0.11 0.32 -0.22 -0.04 2.34 2.51 2ghfA15 GLU 71 HG3 0.08 0.03 -0.07 -0.04 2.34 2.35 2ghfA15 CYS 72 H 0.28 0.21 0.06 -0.55 8.50 8.50 2ghfA15 CYS 72 HA 0.21 0.21 0.72 -0.75 4.58 4.97 2ghfA15 CYS 72 HB2 0.09 0.09 0.08 -0.04 2.97 3.19 2ghfA15 CYS 72 HB3 -0.16 -0.16 0.07 -0.04 2.97 2.68 2ghfA15 LYS 73 H -0.39 0.34 0.10 -0.55 8.42 7.91 2ghfA15 LYS 73 HA -0.10 -0.04 0.24 -0.75 4.32 3.67 2ghfA15 LYS 73 HB2 -0.17 0.02 -0.43 -0.04 1.87 1.25 2ghfA15 LYS 73 HB3 -0.70 0.01 -0.07 -0.04 1.79 0.99 2ghfA15 LYS 73 HG2 0.05 0.03 -0.20 -0.04 1.46 1.29 2ghfA15 LYS 73 HG3 0.05 -0.00 -0.38 -0.04 1.46 1.08 2ghfA15 LYS 73 HD2 -0.01 -0.09 -0.07 -0.04 1.69 1.48 2ghfA15 LYS 73 HD3 0.02 0.15 -0.11 -0.04 1.68 1.69 2ghfA15 LYS 73 HE2 0.09 0.02 -0.17 -0.04 2.99 2.88 2ghfA15 LYS 73 HE3 0.07 -0.03 -0.11 -0.04 2.99 2.87 2ghfA15 TYR 74 H -0.66 0.08 -0.16 -0.55 8.29 7.01 2ghfA15 TYR 74 HA -0.06 0.19 0.38 -0.75 4.56 4.31 2ghfA15 TYR 74 HB2 -0.27 0.05 0.01 -0.04 3.06 2.81 2ghfA15 TYR 74 HB3 -0.05 -0.01 -0.00 -0.04 2.98 2.88 2ghfA15 TYR 74 HD2 -0.09 -0.00 -0.13 -0.04 7.15 6.89 2ghfA15 TYR 74 HE2 0.07 0.06 -0.06 -0.04 6.85 6.88 2ghfA15 CYS 75 H -0.10 0.28 -0.51 -0.55 8.50 7.63 2ghfA15 CYS 75 HA -0.02 0.11 0.35 -0.75 4.58 4.28 2ghfA15 CYS 75 HB2 0.34 -0.06 0.13 -0.04 2.97 3.34 2ghfA15 CYS 75 HB3 -0.11 0.21 -0.16 -0.04 2.97 2.87 2ghfA15 THR 76 H -0.22 0.21 0.09 -0.55 8.28 7.81 2ghfA15 THR 76 HA -0.07 0.19 0.61 -0.75 4.39 4.37 2ghfA15 THR 76 HB -0.39 0.03 0.05 -0.04 4.32 3.97 2ghfA15 THR 76 HG23 -0.12 -0.01 0.10 -0.04 1.22 1.15 2ghfA15 PHE 77 H 0.03 0.01 -0.47 -0.55 8.34 7.36 2ghfA15 PHE 77 HA 0.00 0.11 0.74 -0.75 4.62 4.71 2ghfA15 PHE 77 HB2 -0.03 0.00 0.10 -0.04 3.15 3.18 2ghfA15 PHE 77 HB3 -0.19 0.07 -0.02 -0.04 3.06 2.88 2ghfA15 PHE 77 HD2 0.02 0.03 0.02 -0.04 7.28 7.30 2ghfA15 PHE 77 HE2 0.01 0.03 -0.00 -0.04 7.38 7.38 2ghfA15 PHE 77 HZ 0.00 0.02 -0.01 -0.04 7.32 7.29 2ghfA15 GLN 78 H 0.13 0.22 0.21 -0.55 8.47 8.49 2ghfA15 GLN 78 HA 0.28 0.37 0.91 -0.75 4.36 5.17 2ghfA15 GLN 78 HB2 0.10 -0.03 -0.12 -0.04 2.15 2.06 2ghfA15 GLN 78 HB3 0.06 0.03 0.03 -0.04 2.02 2.10 2ghfA15 GLN 78 HG2 0.02 -0.05 -0.46 -0.04 2.40 1.86 2ghfA15 GLN 78 HG3 0.05 0.07 -1.00 -0.04 2.39 1.47 2ghfA15 GLN 78 HE21 -0.07 0.11 -1.13 -0.04 6.97 5.84 2ghfA15 GLN 78 HE22 0.06 -0.03 -0.18 -0.04 7.69 7.51 2ghfA15 THR 79 H 0.25 0.58 0.21 -0.55 8.28 8.77 2ghfA15 THR 79 HA 0.07 0.20 0.62 -0.75 4.39 4.52 2ghfA15 THR 79 HB 0.16 0.13 -0.12 -0.04 4.32 4.45 2ghfA15 THR 79 HG23 0.49 0.05 -0.12 -0.04 1.22 1.61 2ghfA15 PRO 80 HA -0.60 0.07 0.70 -0.51 4.44 4.10 2ghfA15 PRO 80 HB2 -0.14 0.09 0.07 -0.04 2.28 2.25 2ghfA15 PRO 80 HB3 -0.22 0.11 -0.10 -0.04 2.02 1.76 2ghfA15 PRO 80 HG2 -0.03 0.04 -0.01 -0.04 2.03 1.99 2ghfA15 PRO 80 HG3 -0.07 0.08 -0.01 -0.04 2.03 1.99 2ghfA15 PRO 80 HD2 0.01 0.14 0.22 -0.04 3.68 4.01 2ghfA15 PRO 80 HD3 -0.05 0.10 0.03 -0.04 3.65 3.69 2ghfA15 ASP 81 H 0.11 0.03 -0.41 -0.55 8.40 7.58 2ghfA15 ASP 81 HA 0.15 0.21 0.77 -0.75 4.63 5.01 2ghfA15 ASP 81 HB2 0.12 0.09 0.09 -0.04 2.71 2.97 2ghfA15 ASP 81 HB3 0.20 -0.22 0.09 -0.04 2.70 2.73 2ghfA15 LEU 82 H 0.29 0.29 0.18 -0.55 8.37 8.59 2ghfA15 LEU 82 HA 0.32 0.17 0.47 -0.75 4.35 4.55 2ghfA15 LEU 82 HB2 0.21 0.08 0.18 -0.04 1.64 2.08 2ghfA15 LEU 82 HB3 0.15 -0.02 0.11 -0.04 1.64 1.84 2ghfA15 LEU 82 HG 0.04 0.06 0.05 -0.04 1.64 1.74 2ghfA15 LEU 82 HD13 0.17 -0.02 0.03 -0.04 0.93 1.07 2ghfA15 LEU 82 HD23 -0.43 0.07 0.06 -0.04 0.89 0.55 2ghfA15 ASN 83 H 0.17 0.10 -0.06 -0.55 8.53 8.20 2ghfA15 ASN 83 HA 0.13 0.14 0.28 -0.75 4.76 4.57 2ghfA15 ASN 83 HB2 0.09 0.04 0.12 -0.04 2.88 3.09 2ghfA15 ASN 83 HB3 0.10 -0.05 0.05 -0.04 2.79 2.85 2ghfA15 ASN 83 HD21 -0.01 0.04 -0.01 -0.04 7.03 7.01 2ghfA15 ASN 83 HD22 0.03 0.00 0.01 -0.04 7.74 7.74 2ghfA15 MET 84 H 0.21 0.00 -0.33 -0.55 8.47 7.81 2ghfA15 MET 84 HA 0.34 0.10 0.40 -0.75 4.52 4.61 2ghfA15 MET 84 HB2 0.25 0.02 0.03 -0.04 2.15 2.41 2ghfA15 MET 84 HB3 0.26 0.05 0.01 -0.04 2.03 2.31 2ghfA15 MET 84 HG2 0.15 -0.10 0.03 -0.04 2.63 2.66 2ghfA15 MET 84 HG3 0.13 0.04 0.02 -0.04 2.56 2.71 2ghfA15 MET 84 HE3 0.04 0.01 -0.02 -0.04 2.10 2.09 2ghfA15 PHE 85 H 0.41 0.42 -0.32 -0.55 8.34 8.30 2ghfA15 PHE 85 HA 0.25 0.03 0.50 -0.75 4.62 4.64 2ghfA15 PHE 85 HB2 0.37 0.05 0.15 -0.04 3.15 3.68 2ghfA15 PHE 85 HB3 0.19 0.05 0.30 -0.04 3.06 3.56 2ghfA15 PHE 85 HD2 0.14 0.03 0.03 -0.04 7.28 7.44 2ghfA15 PHE 85 HE2 0.11 0.11 -0.10 -0.04 7.38 7.46 2ghfA15 PHE 85 HZ 0.12 -0.13 0.09 -0.04 7.32 7.36 2ghfA15 THR 86 H 0.23 0.82 0.03 -0.55 8.28 8.82 2ghfA15 THR 86 HA -0.33 0.06 0.25 -0.75 4.39 3.62 2ghfA15 THR 86 HB 0.12 0.04 0.11 -0.04 4.32 4.55 2ghfA15 THR 86 HG23 0.12 0.08 0.02 -0.04 1.22 1.40 2ghfA15 PHE 87 H 0.19 0.35 -0.42 -0.55 8.34 7.90 2ghfA15 PHE 87 HA -0.04 0.06 0.53 -0.75 4.62 4.43 2ghfA15 PHE 87 HB2 0.02 0.00 0.10 -0.04 3.15 3.23 2ghfA15 PHE 87 HB3 0.05 0.00 0.22 -0.04 3.06 3.29 2ghfA15 PHE 87 HD2 0.02 -0.01 0.02 -0.04 7.28 7.26 2ghfA15 PHE 87 HE2 -0.00 -0.01 -0.04 -0.04 7.38 7.29 2ghfA15 PHE 87 HZ -0.01 -0.00 -0.04 -0.04 7.32 7.23 2ghfA15 HIS 88 H 0.02 0.72 -0.00 -0.55 8.41 8.60 2ghfA15 HIS 88 HA -0.62 0.04 0.39 -0.75 4.63 3.68 2ghfA15 HIS 88 HB2 -0.23 -0.06 0.09 -0.04 3.26 3.01 2ghfA15 HIS 88 HB3 -0.12 0.04 0.14 -0.04 3.20 3.21 2ghfA15 HIS 88 HD2 0.05 -0.08 -0.18 -0.04 6.97 6.72 2ghfA15 HIS 88 HE1 0.39 -0.05 -0.00 -0.04 7.75 8.05 2ghfA15 VAL 89 H -0.58 0.51 -0.34 -0.55 8.24 7.28 2ghfA15 VAL 89 HA -0.76 -0.03 0.46 -0.75 4.13 3.05 2ghfA15 VAL 89 HB -0.49 0.02 0.13 -0.04 2.12 1.74 2ghfA15 VAL 89 HG13 -0.04 0.04 -0.10 -0.04 0.97 0.82 2ghfA15 VAL 89 HG23 -0.88 0.02 0.01 -0.04 0.95 0.06 2ghfA15 ASP 90 H -0.22 0.62 -0.11 -0.55 8.40 8.14 2ghfA15 ASP 90 HA -0.11 -0.02 0.18 -0.75 4.63 3.92 2ghfA15 ASP 90 HB2 -0.05 0.04 0.18 -0.04 2.71 2.84 2ghfA15 ASP 90 HB3 -0.03 0.05 0.17 -0.04 2.70 2.84 2ghfA15 SER 91 H -0.29 0.30 -0.63 -0.55 8.46 7.29 2ghfA15 SER 91 HA -0.13 0.05 0.53 -0.75 4.49 4.18 2ghfA15 SER 91 HB2 -0.42 0.02 0.05 -0.04 3.95 3.56 2ghfA15 SER 91 HB3 -0.42 0.01 0.12 -0.04 3.93 3.60 2ghfA15 GLU 92 H -0.38 0.53 -0.04 -0.55 8.60 8.17 2ghfA15 GLU 92 HA -0.10 0.10 0.62 -0.75 4.29 4.15 2ghfA15 GLU 92 HB2 -0.56 0.04 0.10 -0.04 2.09 1.63 2ghfA15 GLU 92 HB3 0.06 -0.09 0.06 -0.04 1.99 1.98 2ghfA15 GLU 92 HG2 -0.23 0.14 0.12 -0.04 2.34 2.33 2ghfA15 GLU 92 HG3 -0.07 -0.10 0.03 -0.04 2.34 2.16 2ghfA15 HIS 93 H -0.48 0.61 0.08 -0.55 8.41 8.07 2ghfA15 HIS 93 HA -0.11 0.08 0.76 -0.75 4.63 4.60 2ghfA15 HIS 93 HB2 -0.22 -0.05 0.11 -0.04 3.26 3.06 2ghfA15 HIS 93 HB3 -0.02 0.03 -0.02 -0.04 3.20 3.14 2ghfA15 HIS 93 HD2 0.24 -0.01 0.01 -0.04 6.97 7.17 2ghfA15 HIS 93 HE1 0.34 -0.05 -0.09 -0.04 7.75 7.91 2ghfA15 PRO 94 HA -0.10 0.02 0.15 -0.51 4.44 4.00 2ghfA15 PRO 94 HB2 -0.06 -0.02 -0.04 -0.04 2.28 2.12 2ghfA15 PRO 94 HB3 -0.08 0.16 0.14 -0.04 2.02 2.19 2ghfA15 PRO 94 HG2 -0.07 -0.16 0.05 -0.04 2.03 1.81 2ghfA15 PRO 94 HG3 -0.06 0.13 0.02 -0.04 2.03 2.07 2ghfA15 PRO 94 HD2 -0.07 0.05 -0.08 -0.04 3.68 3.53 2ghfA15 PRO 94 HD3 -0.11 0.25 -0.43 -0.04 3.65 3.32 2ghfA15 ASN 95 H -0.12 0.00 -0.17 -0.55 8.53 7.70 2ghfA15 ASN 95 HA -0.07 0.34 1.04 -0.75 4.76 5.31 2ghfA15 ASN 95 HB2 -0.05 0.03 -0.04 -0.04 2.88 2.78 2ghfA15 ASN 95 HB3 -0.07 -0.20 0.12 -0.04 2.79 2.60 2ghfA15 ASN 95 HD21 -0.03 0.18 -0.05 -0.04 7.03 7.09 2ghfA15 ASN 95 HD22 -0.03 -0.07 -0.26 -0.04 7.74 7.34 2ghfA15 VAL 96 H -0.13 0.01 0.02 -0.55 8.24 7.59 2ghfA15 VAL 96 HA -0.13 -0.05 0.31 -0.75 4.13 3.50 2ghfA15 VAL 96 HB -0.72 0.24 -0.06 -0.04 2.12 1.54 2ghfA15 VAL 96 HG13 -0.11 -0.02 -0.13 -0.04 0.97 0.67 2ghfA15 VAL 96 HG23 -0.51 -0.02 -0.26 -0.04 0.95 0.11 2ghfA15 VAL 97 H -0.04 0.03 0.05 -0.55 8.24 7.73 2ghfA15 VAL 97 HA -0.01 0.37 1.18 -0.75 4.13 4.92 2ghfA15 VAL 97 HB -0.00 -0.10 0.13 -0.04 2.12 2.10 2ghfA15 VAL 97 HG13 0.00 0.03 -0.17 -0.04 0.97 0.79 2ghfA15 VAL 97 HG23 -0.02 0.00 -0.17 -0.04 0.95 0.72 2ghfA15 LEU 98 H 0.01 0.03 0.10 -0.55 8.37 7.96 2ghfA15 LEU 98 HA 0.04 0.00 0.37 -0.75 4.35 4.01 2ghfA15 LEU 98 HB2 0.11 0.16 -0.07 -0.04 1.64 1.79 2ghfA15 LEU 98 HB3 0.08 0.04 0.06 -0.04 1.64 1.77 2ghfA15 LEU 98 HG 0.07 -0.12 -0.15 -0.04 1.64 1.40 2ghfA15 LEU 98 HD13 0.18 0.02 -0.16 -0.04 0.93 0.93 2ghfA15 LEU 98 HD23 0.05 0.00 0.02 -0.04 0.89 0.92 2ghfA15 ASN 99 H 0.07 0.33 0.26 -0.55 8.53 8.65 2ghfA15 ASN 99 HA 0.04 0.10 0.60 -0.75 4.76 4.75 2ghfA15 ASN 99 HB2 0.07 0.02 -0.08 -0.04 2.88 2.85 2ghfA15 ASN 99 HB3 0.07 -0.16 0.19 -0.04 2.79 2.85 2ghfA15 ASN 99 HD21 0.04 -0.05 0.08 -0.04 7.03 7.07 2ghfA15 ASN 99 HD22 0.03 -0.02 0.01 -0.04 7.74 7.72 2ghfA15 SER 100 H 0.09 0.09 0.17 -0.55 8.46 8.27 2ghfA15 SER 100 HA 0.09 0.28 0.87 -0.75 4.49 4.98 2ghfA15 SER 100 HB2 0.23 -0.05 0.13 -0.04 3.95 4.22 2ghfA15 SER 100 HB3 0.27 -0.07 0.15 -0.04 3.93 4.24 2ghfA15 SER 101 H 0.20 0.23 0.34 -0.55 8.46 8.67 2ghfA15 SER 101 HA 0.23 0.11 0.63 -0.75 4.49 4.71 2ghfA15 SER 101 HB2 0.10 0.00 -0.14 -0.04 3.95 3.88 2ghfA15 SER 101 HB3 0.09 0.09 0.07 -0.04 3.93 4.15 2ghfA15 TYR 102 H 0.21 0.23 0.12 -0.55 8.29 8.30 2ghfA15 TYR 102 HA 0.03 0.49 1.10 -0.75 4.56 5.43 2ghfA15 TYR 102 HB2 -0.01 -0.10 0.08 -0.04 3.06 2.99 2ghfA15 TYR 102 HB3 -0.13 0.02 -0.03 -0.04 2.98 2.79 2ghfA15 TYR 102 HD2 -0.11 -0.06 -0.23 -0.04 7.15 6.71 2ghfA15 TYR 102 HE2 -0.50 0.02 -0.10 -0.04 6.85 6.23 2ghfA15 VAL 103 H -0.11 0.65 0.39 -0.55 8.24 8.63 2ghfA15 VAL 103 HA -0.36 0.36 0.99 -0.75 4.13 4.37 2ghfA15 VAL 103 HB -0.07 0.00 -0.33 -0.04 2.12 1.67 2ghfA15 VAL 103 HG13 -0.06 0.02 -0.22 -0.04 0.97 0.67 2ghfA15 VAL 103 HG23 -0.07 -0.01 -0.66 -0.04 0.95 0.17 2ghfA15 CYS 104 H -0.56 0.60 0.23 -0.55 8.50 8.22 2ghfA15 CYS 104 HA -0.09 0.31 1.05 -0.75 4.58 5.10 2ghfA15 CYS 104 HB2 -0.53 0.06 0.17 -0.04 2.97 2.63 2ghfA15 CYS 104 HB3 -0.08 0.00 0.28 -0.04 2.97 3.13 2ghfA15 VAL 105 H 0.03 0.42 0.17 -0.55 8.24 8.30 2ghfA15 VAL 105 HA 0.01 0.10 0.39 -0.75 4.13 3.87 2ghfA15 VAL 105 HB 0.04 0.05 -0.08 -0.04 2.12 2.08 2ghfA15 VAL 105 HG13 0.01 0.02 0.03 -0.04 0.97 0.99 2ghfA15 VAL 105 HG23 0.04 0.01 -0.23 -0.04 0.95 0.74 2ghfA15 GLU 106 H 0.12 0.10 -0.19 -0.55 8.60 8.08 2ghfA15 GLU 106 HA 0.05 0.12 0.32 -0.75 4.29 4.02 2ghfA15 GLU 106 HB2 0.38 -0.03 0.01 -0.04 2.09 2.40 2ghfA15 GLU 106 HB3 0.01 0.28 0.10 -0.04 1.99 2.33 2ghfA15 GLU 106 HG2 0.16 -0.05 0.22 -0.04 2.34 2.63 2ghfA15 GLU 106 HG3 0.06 0.04 0.04 -0.04 2.34 2.45 2ghfA15 CYS 107 H 0.16 0.01 -0.35 -0.55 8.50 7.77 2ghfA15 CYS 107 HA 0.06 0.22 0.80 -0.75 4.58 4.91 2ghfA15 CYS 107 HB2 0.27 -0.05 0.02 -0.04 2.97 3.16 2ghfA15 CYS 107 HB3 -0.18 0.00 0.05 -0.04 2.97 2.80 2ghfA15 ASN 108 H 0.05 0.11 -0.27 -0.55 8.53 7.88 2ghfA15 ASN 108 HA 0.03 -0.06 0.22 -0.75 4.76 4.19 2ghfA15 ASN 108 HB2 0.06 0.11 -0.12 -0.04 2.88 2.89 2ghfA15 ASN 108 HB3 0.11 -0.04 0.21 -0.04 2.79 3.03 2ghfA15 ASN 108 HD21 0.04 -0.04 0.00 -0.04 7.03 6.99 2ghfA15 ASN 108 HD22 0.05 -0.02 -0.04 -0.04 7.74 7.69 2ghfA15 PHE 109 H -0.02 0.22 -0.04 -0.55 8.34 7.95 2ghfA15 PHE 109 HA 0.12 0.22 0.94 -0.75 4.62 5.15 2ghfA15 PHE 109 HB2 -0.62 0.03 -0.09 -0.04 3.15 2.44 2ghfA15 PHE 109 HB3 -0.48 0.06 -0.23 -0.04 3.06 2.37 2ghfA15 PHE 109 HD2 -0.08 0.20 -0.11 -0.04 7.28 7.25 2ghfA15 PHE 109 HE2 -0.32 -0.02 -0.05 -0.04 7.38 6.94 2ghfA15 PHE 109 HZ -0.18 -0.01 -0.13 -0.04 7.32 6.96 2ghfA15 LEU 110 H 0.19 0.22 0.17 -0.55 8.37 8.40 2ghfA15 LEU 110 HA -0.23 0.20 0.85 -0.75 4.35 4.42 2ghfA15 LEU 110 HB2 -0.07 0.01 0.12 -0.04 1.64 1.66 2ghfA15 LEU 110 HB3 -0.17 -0.03 -0.14 -0.04 1.64 1.26 2ghfA15 LEU 110 HG 0.00 -0.03 -0.23 -0.04 1.64 1.34 2ghfA15 LEU 110 HD13 0.17 0.03 -0.12 -0.04 0.93 0.97 2ghfA15 LEU 110 HD23 -0.00 0.06 -0.40 -0.04 0.89 0.50 2ghfA15 THR 111 H -0.19 0.55 0.30 -0.55 8.28 8.39 2ghfA15 THR 111 HA 0.01 0.30 0.59 -0.75 4.39 4.55 2ghfA15 THR 111 HB 0.22 0.16 -0.17 -0.04 4.32 4.49 2ghfA15 THR 111 HG23 -0.29 0.06 -0.00 -0.04 1.22 0.94 2ghfA15 LYS 112 H 0.01 0.20 0.03 -0.55 8.42 8.10 2ghfA15 LYS 112 HA -0.01 0.16 0.45 -0.75 4.32 4.17 2ghfA15 LYS 112 HB2 -0.02 0.19 0.12 -0.04 1.87 2.12 2ghfA15 LYS 112 HB3 -0.01 -0.10 0.06 -0.04 1.79 1.70 2ghfA15 LYS 112 HG2 -0.03 -0.06 0.02 -0.04 1.46 1.36 2ghfA15 LYS 112 HG3 -0.02 0.09 0.11 -0.04 1.46 1.60 2ghfA15 LYS 112 HD2 -0.03 -0.09 -0.01 -0.04 1.69 1.52 2ghfA15 LYS 112 HD3 -0.03 -0.03 0.01 -0.04 1.68 1.58 2ghfA15 LYS 112 HE2 -0.03 0.11 -0.08 -0.04 2.99 2.95 2ghfA15 LYS 112 HE3 -0.04 -0.09 -0.06 -0.04 2.99 2.76 2ghfA15 ARG 113 H -0.02 0.09 -0.30 -0.55 8.46 7.68 2ghfA15 ARG 113 HA -0.09 0.30 0.87 -0.75 4.34 4.68 2ghfA15 ARG 113 HB2 -0.20 -0.09 0.10 -0.04 1.90 1.67 2ghfA15 ARG 113 HB3 -0.08 0.16 -0.10 -0.04 1.80 1.74 2ghfA15 ARG 113 HG2 -0.06 -0.27 -0.07 -0.04 1.67 1.22 2ghfA15 ARG 113 HG3 -0.05 0.09 -0.03 -0.04 1.67 1.63 2ghfA15 ARG 113 HD2 -0.01 -0.10 -0.02 -0.04 3.22 3.06 2ghfA15 ARG 113 HD3 0.01 0.00 -0.02 -0.04 3.22 3.17 2ghfA15 TYR 114 H -0.63 0.27 0.15 -0.55 8.29 7.53 2ghfA15 TYR 114 HA -0.23 0.21 0.67 -0.75 4.56 4.45 2ghfA15 TYR 114 HB2 -0.98 0.04 0.07 -0.04 3.06 2.15 2ghfA15 TYR 114 HB3 -0.74 0.05 0.04 -0.04 2.98 2.29 2ghfA15 TYR 114 HD2 -0.24 0.01 -0.05 -0.04 7.15 6.84 2ghfA15 TYR 114 HE2 -0.09 0.06 0.00 -0.04 6.85 6.79 2ghfA15 ASP 115 H -0.36 0.07 -0.15 -0.55 8.40 7.42 2ghfA15 ASP 115 HA -0.11 0.16 0.57 -0.75 4.63 4.50 2ghfA15 ASP 115 HB2 -0.06 0.06 0.05 -0.04 2.71 2.72 2ghfA15 ASP 115 HB3 -0.15 0.08 0.07 -0.04 2.70 2.66 2ghfA15 ALA 116 H -0.08 0.14 -0.33 -0.55 8.40 7.59 2ghfA15 ALA 116 HA 0.03 0.10 0.28 -0.75 4.34 4.00 2ghfA15 ALA 116 HB3 0.07 0.05 0.02 -0.04 1.41 1.51 2ghfA15 LEU 117 H -0.12 0.18 -0.70 -0.55 8.37 7.19 2ghfA15 LEU 117 HA -0.26 0.12 0.53 -0.75 4.35 3.98 2ghfA15 LEU 117 HB2 -0.19 0.17 -0.01 -0.04 1.64 1.56 2ghfA15 LEU 117 HB3 -0.47 0.00 -0.02 -0.04 1.64 1.11 2ghfA15 LEU 117 HG -0.09 -0.00 -0.25 -0.04 1.64 1.26 2ghfA15 LEU 117 HD13 -0.54 0.01 -0.21 -0.04 0.93 0.14 2ghfA15 LEU 117 HD23 -0.10 -0.02 -0.04 -0.04 0.89 0.69 2ghfA15 SER 118 H -0.12 0.23 -0.23 -0.55 8.46 7.80 2ghfA15 SER 118 HA -0.10 0.09 0.51 -0.75 4.49 4.23 2ghfA15 SER 118 HB2 -0.07 0.02 0.17 -0.04 3.95 4.02 2ghfA15 SER 118 HB3 -0.02 0.05 0.20 -0.04 3.93 4.11 2ghfA15 GLU 119 H 0.01 0.63 0.04 -0.55 8.60 8.74 2ghfA15 GLU 119 HA 0.09 0.09 0.33 -0.75 4.29 4.04 2ghfA15 GLU 119 HB2 0.11 0.07 -0.14 -0.04 2.09 2.09 2ghfA15 GLU 119 HB3 0.09 0.03 0.05 -0.04 1.99 2.12 2ghfA15 GLU 119 HG2 0.03 -0.04 0.01 -0.04 2.34 2.30 2ghfA15 GLU 119 HG3 0.02 0.20 -0.08 -0.04 2.34 2.44 2ghfA15 HIS 120 H 0.11 0.08 -0.96 -0.55 8.41 7.10 2ghfA15 HIS 120 HA -0.06 0.05 0.42 -0.75 4.63 4.28 2ghfA15 HIS 120 HB2 -0.10 0.11 0.25 -0.04 3.26 3.49 2ghfA15 HIS 120 HB3 0.23 0.06 0.08 -0.04 3.20 3.53 2ghfA15 HIS 120 HD2 0.26 0.01 -0.12 -0.04 6.97 7.08 2ghfA15 HIS 120 HE1 -0.17 0.04 -0.05 -0.04 7.75 7.53 2ghfA15 ASN 121 H 0.52 0.34 -0.20 -0.55 8.53 8.65 2ghfA15 ASN 121 HA 0.22 0.08 0.46 -0.75 4.76 4.77 2ghfA15 ASN 121 HB2 0.10 0.18 0.20 -0.04 2.88 3.31 2ghfA15 ASN 121 HB3 0.14 -0.12 0.08 -0.04 2.79 2.86 2ghfA15 ASN 121 HD21 0.02 -0.11 -0.05 -0.04 7.03 6.85 2ghfA15 ASN 121 HD22 0.32 -0.06 -0.01 -0.04 7.74 7.95 2ghfA15 LEU 122 H 0.18 0.10 -0.85 -0.55 8.37 7.24 2ghfA15 LEU 122 HA 0.09 0.07 0.68 -0.75 4.35 4.44 2ghfA15 LEU 122 HB2 0.09 -0.05 0.04 -0.04 1.64 1.68 2ghfA15 LEU 122 HB3 0.11 0.03 0.21 -0.04 1.64 1.95 2ghfA15 LEU 122 HG 0.07 0.07 -0.19 -0.04 1.64 1.55 2ghfA15 LEU 122 HD13 0.04 -0.01 -0.04 -0.04 0.93 0.89 2ghfA15 LEU 122 HD23 0.05 -0.03 -0.01 -0.04 0.89 0.86 2ghfA15 LYS 123 H 0.15 0.50 0.07 -0.55 8.42 8.58 2ghfA15 LYS 123 HA 0.01 0.20 0.86 -0.75 4.32 4.63 2ghfA15 LYS 123 HB2 -0.15 0.05 -0.02 -0.04 1.87 1.71 2ghfA15 LYS 123 HB3 -0.01 -0.03 0.01 -0.04 1.79 1.72 2ghfA15 LYS 123 HG2 0.14 0.00 0.06 -0.04 1.46 1.62 2ghfA15 LYS 123 HG3 0.40 -0.03 -0.02 -0.04 1.46 1.77 2ghfA15 LYS 123 HD2 0.06 -0.05 -0.02 -0.04 1.69 1.64 2ghfA15 LYS 123 HD3 0.16 -0.10 -0.05 -0.04 1.68 1.65 2ghfA15 LYS 123 HE2 0.14 0.02 -0.03 -0.04 2.99 3.08 2ghfA15 LYS 123 HE3 -0.08 -0.05 0.02 -0.04 2.99 2.84 2ghfA15 TYR 124 H 0.21 0.23 0.23 -0.55 8.29 8.41 2ghfA15 TYR 124 HA -0.19 0.10 0.51 -0.75 4.56 4.22 2ghfA15 TYR 124 HB2 -1.10 0.03 0.24 -0.04 3.06 2.19 2ghfA15 TYR 124 HB3 -0.90 -0.03 -0.02 -0.04 2.98 1.99 2ghfA15 TYR 124 HD2 -0.23 -0.03 0.01 -0.04 7.15 6.86 2ghfA15 TYR 124 HE2 -0.20 0.15 -0.26 -0.04 6.85 6.50 2ghfA15 HIS 125 H -0.02 0.64 0.09 -0.55 8.41 8.57 2ghfA15 HIS 125 HA 0.12 0.25 0.88 -0.75 4.63 5.12 2ghfA15 HIS 125 HB2 0.08 -0.15 0.06 -0.04 3.26 3.21 2ghfA15 HIS 125 HB3 -0.12 -0.02 0.15 -0.04 3.20 3.17 2ghfA15 HIS 125 HD2 0.34 -0.14 -0.08 -0.04 6.97 7.05 2ghfA15 HIS 125 HE1 0.27 0.05 -0.10 -0.04 7.75 7.92 2ghfA15 PRO 126 HA 0.10 0.47 0.47 -0.51 4.44 4.97 2ghfA15 PRO 126 HB2 0.07 -0.07 -0.05 -0.04 2.28 2.19 2ghfA15 PRO 126 HB3 0.06 0.26 -0.08 -0.04 2.02 2.23 2ghfA15 PRO 126 HG2 0.10 -0.06 0.01 -0.04 2.03 2.04 2ghfA15 PRO 126 HG3 0.05 0.08 -0.06 -0.04 2.03 2.07 2ghfA15 PRO 126 HD2 0.19 0.11 -0.03 -0.04 3.68 3.91 2ghfA15 PRO 126 HD3 0.09 0.16 -0.83 -0.04 3.65 3.03 2ghfA15 GLY 127 H 0.07 0.22 0.15 -0.55 8.43 8.33 2ghfA15 GLY 127 HA2 0.07 0.01 0.34 -0.51 4.01 3.91 2ghfA15 GLY 127 HA3 0.10 0.12 0.66 -0.51 4.01 4.38 2ghfA15 GLU 128 H 0.04 0.38 0.19 -0.55 8.60 8.66 2ghfA15 GLU 128 HA 0.03 0.14 0.59 -0.75 4.29 4.30 2ghfA15 GLU 128 HB2 0.01 -0.06 0.06 -0.04 2.09 2.06 2ghfA15 GLU 128 HB3 0.02 0.16 -0.16 -0.04 1.99 1.98 2ghfA15 GLU 128 HG2 0.00 0.05 -0.15 -0.04 2.34 2.20 2ghfA15 GLU 128 HG3 -0.02 -0.01 -0.09 -0.04 2.34 2.19 2ghfA15 GLU 129 H 0.03 0.21 0.03 -0.55 8.60 8.33 2ghfA15 GLU 129 HA 0.08 0.21 0.91 -0.75 4.29 4.74 2ghfA15 GLU 129 HB2 0.07 0.06 -0.09 -0.04 2.09 2.08 2ghfA15 GLU 129 HB3 0.05 -0.00 0.21 -0.04 1.99 2.21 2ghfA15 GLU 129 HG2 0.09 -0.04 -0.11 -0.04 2.34 2.25 2ghfA15 GLU 129 HG3 0.13 0.05 0.00 -0.04 2.34 2.47 2ghfA15 ASN 130 H -0.01 0.22 -0.17 -0.55 8.53 8.02 2ghfA15 ASN 130 HA 0.06 0.17 0.63 -0.75 4.76 4.86 2ghfA15 ASN 130 HB2 -0.04 -0.13 0.09 -0.04 2.88 2.76 2ghfA15 ASN 130 HB3 -0.00 0.04 0.04 -0.04 2.79 2.83 2ghfA15 ASN 130 HD21 0.02 0.01 0.01 -0.04 7.03 7.02 2ghfA15 ASN 130 HD22 0.02 -0.00 0.05 -0.04 7.74 7.76 2ghfA15 PHE 131 H 0.20 0.22 0.10 -0.55 8.34 8.30 2ghfA15 PHE 131 HA 0.03 0.22 1.05 -0.75 4.62 5.17 2ghfA15 PHE 131 HB2 0.05 -0.05 0.07 -0.04 3.15 3.18 2ghfA15 PHE 131 HB3 0.05 0.05 -0.09 -0.04 3.06 3.04 2ghfA15 PHE 131 HD2 0.06 0.02 -0.17 -0.04 7.28 7.15 2ghfA15 PHE 131 HE2 0.11 -0.04 -0.05 -0.04 7.38 7.36 2ghfA15 PHE 131 HZ 0.24 -0.04 -0.01 -0.04 7.32 7.46 2ghfA15 LYS 132 H 0.23 0.89 0.41 -0.55 8.42 9.40 2ghfA15 LYS 132 HA 0.10 0.20 0.95 -0.75 4.32 4.81 2ghfA15 LYS 132 HB2 0.05 0.03 0.06 -0.04 1.87 1.96 2ghfA15 LYS 132 HB3 0.05 -0.01 -0.05 -0.04 1.79 1.74 2ghfA15 LYS 132 HG2 0.08 -0.10 -0.05 -0.04 1.46 1.34 2ghfA15 LYS 132 HG3 0.05 0.05 -0.55 -0.04 1.46 0.97 2ghfA15 LYS 132 HD2 0.02 0.04 -0.10 -0.04 1.69 1.61 2ghfA15 LYS 132 HD3 0.02 -0.00 -0.18 -0.04 1.68 1.47 2ghfA15 LYS 132 HE2 0.02 -0.08 -0.15 -0.04 2.99 2.74 2ghfA15 LYS 132 HE3 0.02 0.05 -0.22 -0.04 2.99 2.80 2ghfA15 LEU 133 H 0.06 0.23 0.20 -0.55 8.37 8.31 2ghfA15 LEU 133 HA 0.02 0.34 1.22 -0.75 4.35 5.18 2ghfA15 LEU 133 HB2 0.00 -0.01 -0.02 -0.04 1.64 1.57 2ghfA15 LEU 133 HB3 0.05 0.01 -0.10 -0.04 1.64 1.55 2ghfA15 LEU 133 HG 0.05 0.00 0.07 -0.04 1.64 1.72 2ghfA15 LEU 133 HD13 0.05 0.00 -0.05 -0.04 0.93 0.89 2ghfA15 LEU 133 HD23 0.05 -0.02 0.04 -0.04 0.89 0.92 2ghfA15 THR 134 H -0.02 0.90 0.33 -0.55 8.28 8.95 2ghfA15 THR 134 HA 0.00 0.13 0.73 -0.75 4.39 4.49 2ghfA15 THR 134 HB 0.00 0.06 -0.11 -0.04 4.32 4.24 2ghfA15 THR 134 HG23 -0.00 -0.01 -0.02 -0.04 1.22 1.15 2ghfA15 MET 135 H -0.06 0.22 0.08 -0.55 8.47 8.16 2ghfA15 MET 135 HA -0.19 0.05 1.18 -0.75 4.52 4.80 2ghfA15 MET 135 HB2 -0.57 -0.04 0.01 -0.04 2.15 1.50 2ghfA15 MET 135 HB3 -0.29 0.02 0.19 -0.04 2.03 1.90 2ghfA15 MET 135 HG2 -0.37 0.00 -0.30 -0.04 2.63 1.91 2ghfA15 MET 135 HG3 -0.73 0.02 -0.56 -0.04 2.56 1.26 2ghfA15 MET 135 HE3 -0.35 0.00 -0.22 -0.04 2.10 1.49 2ghfA15 VAL 136 H -0.11 0.32 0.16 -0.55 8.24 8.07 2ghfA15 VAL 136 HA -0.09 0.09 0.57 -0.75 4.13 3.95 2ghfA15 VAL 136 HB -0.04 0.00 -0.04 -0.04 2.12 2.00 2ghfA15 VAL 136 HG13 -0.05 0.02 -0.11 -0.04 0.97 0.79 2ghfA15 VAL 136 HG23 -0.04 -0.02 -0.12 -0.04 0.95 0.73 2ghfA15 LYS 137 H -0.07 0.20 0.03 -0.55 8.42 8.03 2ghfA15 LYS 137 HA -0.02 0.14 0.77 -0.75 4.32 4.45 2ghfA15 LYS 137 HB2 -0.05 -0.02 -0.05 -0.04 1.87 1.72 2ghfA15 LYS 137 HB3 -0.03 0.47 0.29 -0.04 1.79 2.48 2ghfA15 LYS 137 HG2 0.02 -0.04 -0.04 -0.04 1.46 1.36 2ghfA15 LYS 137 HG3 0.01 0.04 -0.12 -0.04 1.46 1.34 2ghfA15 LYS 137 HD2 0.00 -0.00 0.12 -0.04 1.69 1.77 2ghfA15 LYS 137 HD3 -0.01 -0.01 0.02 -0.04 1.68 1.64 2ghfA15 LYS 137 HE2 0.03 -0.10 -0.16 -0.04 2.99 2.72 2ghfA15 LYS 137 HE3 0.06 0.07 -0.07 -0.04 2.99 3.01 2ghfA15 ARG 138 H -0.01 0.25 0.09 -0.55 8.46 8.24 2ghfA15 ARG 138 HA -0.02 0.23 0.94 -0.75 4.34 4.74 2ghfA15 ARG 138 HB2 -0.01 0.03 0.02 -0.04 1.90 1.90 2ghfA15 ARG 138 HB3 -0.01 0.01 0.06 -0.04 1.80 1.81 2ghfA15 ARG 138 HG2 -0.02 0.02 -0.07 -0.04 1.67 1.56 2ghfA15 ARG 138 HG3 -0.02 0.06 -0.24 -0.04 1.67 1.43 2ghfA15 ARG 138 HD2 -0.03 0.01 -0.19 -0.04 3.22 2.96 2ghfA15 ARG 138 HD3 -0.03 -0.20 -0.48 -0.04 3.22 2.47 2ghfA15 ASN 139 H -0.01 0.17 0.14 -0.55 8.53 8.28 2ghfA15 ASN 139 HA -0.01 -0.00 0.31 -0.75 4.76 4.31 2ghfA15 ASN 139 HB2 0.00 0.20 -0.00 -0.04 2.88 3.04 2ghfA15 ASN 139 HB3 -0.00 0.03 0.21 -0.04 2.79 2.98 2ghfA15 ASN 139 HD21 -0.00 0.04 0.02 -0.04 7.03 7.05 2ghfA15 ASN 139 HD22 -0.00 -0.03 -0.01 -0.04 7.74 7.66 2ghfA15 ASN 140 H -0.01 0.03 -0.63 -0.55 8.53 7.38 2ghfA15 ASN 140 HA -0.01 0.19 0.66 -0.75 4.76 4.84 2ghfA15 ASN 140 HB2 0.03 -0.01 -0.20 -0.04 2.88 2.66 2ghfA15 ASN 140 HB3 0.05 -0.06 0.13 -0.04 2.79 2.87 2ghfA15 ASN 140 HD21 0.02 0.13 -0.15 -0.04 7.03 6.98 2ghfA15 ASN 140 HD22 0.04 -0.04 -0.06 -0.04 7.74 7.63 2ghfA15 GLN 141 H 0.03 0.15 0.07 -0.55 8.47 8.17 2ghfA15 GLN 141 HA -0.01 0.10 0.64 -0.75 4.36 4.34 2ghfA15 GLN 141 HB2 0.02 -0.07 0.05 -0.04 2.15 2.11 2ghfA15 GLN 141 HB3 0.01 0.19 0.10 -0.04 2.02 2.28 2ghfA15 GLN 141 HG2 0.06 -0.15 -0.44 -0.04 2.40 1.82 2ghfA15 GLN 141 HG3 0.09 0.23 -0.07 -0.04 2.39 2.60 2ghfA15 GLN 141 HE21 0.24 0.02 -0.07 -0.04 6.97 7.12 2ghfA15 GLN 141 HE22 0.12 -0.04 -0.32 -0.04 7.69 7.41 2ghfA15 THR 142 H -0.02 0.14 0.08 -0.55 8.28 7.94 2ghfA15 THR 142 HA -0.06 0.15 0.86 -0.75 4.39 4.58 2ghfA15 THR 142 HB -0.13 -0.02 -0.01 -0.04 4.32 4.12 2ghfA15 THR 142 HG23 -0.06 -0.01 -0.00 -0.04 1.22 1.11 2ghfA15 ILE 143 H -0.08 0.28 0.21 -0.55 8.25 8.11 2ghfA15 ILE 143 HA -0.04 0.05 0.90 -0.75 4.18 4.34 2ghfA15 ILE 143 HB 0.05 0.17 -0.06 -0.04 1.89 2.02 2ghfA15 ILE 143 HG12 0.06 0.02 -0.19 -0.04 1.49 1.33 2ghfA15 ILE 143 HG13 -0.00 0.12 -0.05 -0.04 1.21 1.24 2ghfA15 ILE 143 HG23 0.08 -0.08 -0.17 -0.04 0.93 0.72 2ghfA15 ILE 143 HD13 -0.02 -0.02 -0.35 -0.04 0.88 0.44 2ghfA15 PHE 144 H 0.19 0.66 0.35 -0.55 8.34 8.98 2ghfA15 PHE 144 HA -0.21 -0.01 0.58 -0.75 4.62 4.22 2ghfA15 PHE 144 HB2 -0.95 0.00 0.14 -0.04 3.15 2.30 2ghfA15 PHE 144 HB3 -0.75 0.01 -0.08 -0.04 3.06 2.19 2ghfA15 PHE 144 HD2 -0.13 0.01 -0.03 -0.04 7.28 7.08 2ghfA15 PHE 144 HE2 -0.02 0.01 -0.05 -0.04 7.38 7.28 2ghfA15 PHE 144 HZ -0.02 0.02 -0.04 -0.04 7.32 7.24 2ghfA15 GLU 145 H -0.10 0.67 0.50 -0.55 8.60 9.12 2ghfA15 GLU 145 HA -0.11 0.14 0.98 -0.75 4.29 4.56 2ghfA15 GLU 145 HB2 -0.04 0.06 0.24 -0.04 2.09 2.32 2ghfA15 GLU 145 HB3 -0.03 -0.11 0.09 -0.04 1.99 1.90 2ghfA15 GLU 145 HG2 -0.05 -0.06 -0.14 -0.04 2.34 2.04 2ghfA15 GLU 145 HG3 -0.06 -0.02 0.18 -0.04 2.34 2.39 2ghfA15 GLN 146 H -0.06 0.76 0.51 -0.55 8.47 9.13 2ghfA15 GLN 146 HA 0.06 0.41 1.29 -0.75 4.36 5.36 2ghfA15 GLN 146 HB2 -0.06 -0.05 -0.02 -0.04 2.15 1.98 2ghfA15 GLN 146 HB3 -0.23 -0.08 0.19 -0.04 2.02 1.86 2ghfA15 GLN 146 HG2 0.05 -0.03 -0.04 -0.04 2.40 2.34 2ghfA15 GLN 146 HG3 0.07 0.08 -0.07 -0.04 2.39 2.43 2ghfA15 GLN 146 HE21 -2.13 0.04 -0.13 -0.04 6.97 4.70 2ghfA15 GLN 146 HE22 -0.54 -0.08 -0.50 -0.04 7.69 6.53 2ghfA15 THR 147 H 0.17 0.41 0.21 -0.55 8.28 8.53 2ghfA15 THR 147 HA 0.16 0.06 0.94 -0.75 4.39 4.80 2ghfA15 THR 147 HB 0.02 0.07 -0.11 -0.04 4.32 4.27 2ghfA15 THR 147 HG23 0.02 -0.01 0.03 -0.04 1.22 1.22 2ghfA15 ILE 148 H -0.12 0.18 0.20 -0.55 8.25 7.96 2ghfA15 ILE 148 HA -0.29 0.35 1.04 -0.75 4.18 4.52 2ghfA15 ILE 148 HB -0.35 -0.10 -0.17 -0.04 1.89 1.23 2ghfA15 ILE 148 HG12 -1.87 0.08 -0.11 -0.04 1.49 -0.45 2ghfA15 ILE 148 HG13 -0.75 -0.14 -0.19 -0.04 1.21 0.09 2ghfA15 ILE 148 HG23 -0.35 0.02 0.11 -0.04 0.93 0.66 2ghfA15 ILE 148 HD13 -0.18 0.07 -0.16 -0.04 0.88 0.58 2ghfA15 ASN 149 H -0.14 0.36 0.18 -0.55 8.53 8.38 2ghfA15 ASN 149 HA -0.06 0.21 0.66 -0.75 4.76 4.82 2ghfA15 ASN 149 HB2 -0.03 0.04 0.17 -0.04 2.88 3.02 2ghfA15 ASN 149 HB3 -0.03 0.02 0.00 -0.04 2.79 2.74 2ghfA15 ASN 149 HD21 -0.01 -0.01 -0.03 -0.04 7.03 6.94 2ghfA15 ASN 149 HD22 -0.01 0.01 -0.05 -0.04 7.74 7.65 2ghfA15 ASP 150 H -0.18 -0.06 -0.44 -0.55 8.40 7.17 2ghfA15 ASP 150 HA -0.04 0.24 0.75 -0.75 4.63 4.83 2ghfA15 ASP 150 HB2 -0.05 0.06 -0.35 -0.04 2.71 2.34 2ghfA15 ASP 150 HB3 -0.10 -0.14 0.05 -0.04 2.70 2.48 2ghfA15 LEU 151 H -0.27 0.11 0.06 -0.55 8.37 7.72 2ghfA15 LEU 151 HA -1.32 0.20 0.30 -0.75 4.35 2.77 2ghfA15 LEU 151 HB2 -0.35 -0.06 0.05 -0.04 1.64 1.24 2ghfA15 LEU 151 HB3 -0.38 0.15 0.11 -0.04 1.64 1.49 2ghfA15 LEU 151 HG -0.14 -0.19 -0.00 -0.04 1.64 1.26 2ghfA15 LEU 151 HD13 -0.09 0.04 0.06 -0.04 0.93 0.90 2ghfA15 LEU 151 HD23 0.06 0.04 -0.27 -0.04 0.89 0.68 2ghfA15 THR 152 H -0.39 0.09 -1.26 -0.55 8.28 6.18 2ghfA15 THR 152 HA -0.25 -0.06 0.28 -0.75 4.39 3.60 2ghfA15 THR 152 HB -0.10 0.08 -0.09 -0.04 4.32 4.17 2ghfA15 THR 152 HG23 -0.06 0.00 0.01 -0.04 1.22 1.13 2ghfA15 PHE 153 H -0.55 0.11 -0.47 -0.55 8.34 6.87 2ghfA15 PHE 153 HA -0.05 0.08 0.23 -0.75 4.62 4.12 2ghfA15 PHE 153 HB2 -0.03 0.02 0.04 -0.04 3.15 3.14 2ghfA15 PHE 153 HB3 -0.04 -0.02 0.02 -0.04 3.06 2.99 2ghfA15 PHE 153 HD2 -0.05 0.02 0.01 -0.04 7.28 7.22 2ghfA15 PHE 153 HE2 -0.00 0.04 -0.02 -0.04 7.38 7.35 2ghfA15 PHE 153 HZ -0.00 0.08 -0.04 -0.04 7.32 7.32