============================================================================= 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 -18.195 -1.579 16.762 -99.200 -91.000 HIS 4 0.900 -23.123 -3.092 11.021 -99.200 -91.000 HIS 5 0.900 -15.572 -0.450 7.145 -99.200 -91.000 HIS 6 0.900 -21.726 5.424 2.729 -99.200 -91.000 HIS 7 0.900 -25.169 2.148 1.014 -99.200 -91.000 HIS 8 0.900 -23.245 5.229 -1.618 -99.200 -91.000 TYR 19 0.840 -0.078 2.606 6.951 -99.200 -91.000 TYR 23 0.840 -2.502 -7.912 0.057 -99.200 -91.000 PHE 26 1.000 -11.604 0.008 3.644 -99.200 -91.000 PHE 34 1.000 -1.692 -2.597 5.457 -99.200 -91.000 PHE 36 1.000 -9.339 -6.516 12.470 -99.200 -91.000 HIS 37 0.900 -8.931 -4.332 5.070 -99.200 -91.000 HIS 42 0.900 -7.269 -8.118 1.949 -99.200 -91.000 TYR 51 0.840 7.893 -1.142 -7.394 -99.200 -91.000 PHE 58 1.000 1.335 1.650 0.971 -99.200 -91.000 TYR 63 0.840 5.080 2.820 -11.552 -99.200 -91.000 HIS 69 0.900 4.255 5.765 1.206 -99.200 -91.000 TYR 73 0.840 0.513 8.109 1.340 -99.200 -91.000 HIS 74 0.900 7.460 7.374 4.581 -99.200 -91.000 PHE 80 1.000 9.929 5.555 -1.295 -99.200 -91.000 PHE 93 1.000 10.414 -6.024 -8.131 -99.200 -91.000 PHE 102 1.000 11.778 11.722 8.632 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ghfA9 MET -8 HA -0.06 -0.04 0.20 -0.75 4.52 3.86 2ghfA9 MET -8 HB2 -0.04 -0.08 0.12 -0.04 2.15 2.11 2ghfA9 MET -8 HB3 -0.03 -0.00 -0.03 -0.04 2.03 1.93 2ghfA9 MET -8 HG2 -0.02 -0.00 0.02 -0.04 2.63 2.59 2ghfA9 MET -8 HG3 -0.02 0.00 0.04 -0.04 2.56 2.54 2ghfA9 MET -8 HE3 -0.01 -0.01 0.04 -0.04 2.10 2.09 2ghfA9 ALA -7 H -0.08 0.11 0.11 -0.55 8.40 7.99 2ghfA9 ALA -7 HA 0.00 0.09 0.76 -0.75 4.34 4.44 2ghfA9 ALA -7 HB3 -0.02 0.00 0.13 -0.04 1.41 1.48 2ghfA9 HIS -6 H 0.08 0.13 0.17 -0.55 8.41 8.24 2ghfA9 HIS -6 HA -0.10 0.20 0.52 -0.75 4.63 4.50 2ghfA9 HIS -6 HB2 -0.23 -0.03 0.10 -0.04 3.26 3.06 2ghfA9 HIS -6 HB3 -0.21 -0.00 0.16 -0.04 3.20 3.11 2ghfA9 HIS -6 HD2 -0.06 0.02 0.05 -0.04 6.97 6.93 2ghfA9 HIS -6 HE1 -0.04 -0.03 -0.03 -0.04 7.75 7.61 2ghfA9 HIS -5 H 0.00 0.11 -0.42 -0.55 8.41 7.56 2ghfA9 HIS -5 HA 0.07 0.14 0.65 -0.75 4.63 4.74 2ghfA9 HIS -5 HB2 0.06 -0.07 -0.00 -0.04 3.26 3.20 2ghfA9 HIS -5 HB3 0.08 0.10 0.03 -0.04 3.20 3.37 2ghfA9 HIS -5 HD2 0.08 0.05 0.13 -0.04 6.97 7.18 2ghfA9 HIS -5 HE1 0.03 -0.02 -0.03 -0.04 7.75 7.69 2ghfA9 HIS -4 H 0.29 0.12 0.07 -0.55 8.41 8.34 2ghfA9 HIS -4 HA 0.15 0.16 0.76 -0.75 4.63 4.95 2ghfA9 HIS -4 HB2 0.09 0.01 0.02 -0.04 3.26 3.34 2ghfA9 HIS -4 HB3 0.15 0.04 0.12 -0.04 3.20 3.47 2ghfA9 HIS -4 HD2 0.06 -0.00 -0.07 -0.04 6.97 6.91 2ghfA9 HIS -4 HE1 0.35 -0.02 -0.02 -0.04 7.75 8.02 2ghfA9 HIS -3 H 0.35 0.14 0.16 -0.55 8.41 8.51 2ghfA9 HIS -3 HA 0.07 0.12 0.70 -0.75 4.63 4.76 2ghfA9 HIS -3 HB2 0.07 0.02 0.11 -0.04 3.26 3.42 2ghfA9 HIS -3 HB3 0.09 0.13 0.15 -0.04 3.20 3.54 2ghfA9 HIS -3 HD2 -0.26 -0.07 0.15 -0.04 6.97 6.74 2ghfA9 HIS -3 HE1 -0.01 0.02 -0.00 -0.04 7.75 7.71 2ghfA9 HIS -2 H 0.11 0.14 0.15 -0.55 8.41 8.26 2ghfA9 HIS -2 HA -0.03 0.13 0.38 -0.75 4.63 4.35 2ghfA9 HIS -2 HB2 -0.14 0.01 0.10 -0.04 3.26 3.20 2ghfA9 HIS -2 HB3 -0.03 0.03 0.09 -0.04 3.20 3.24 2ghfA9 HIS -2 HD2 -0.68 0.01 -0.19 -0.04 6.97 6.06 2ghfA9 HIS -2 HE1 0.13 0.01 0.01 -0.04 7.75 7.86 2ghfA9 HIS -1 H -0.97 -0.05 -0.42 -0.55 8.41 6.43 2ghfA9 HIS -1 HA -0.15 0.14 0.89 -0.75 4.63 4.76 2ghfA9 HIS -1 HB2 -0.94 -0.06 0.04 -0.04 3.26 2.26 2ghfA9 HIS -1 HB3 -0.21 0.11 -0.01 -0.04 3.20 3.04 2ghfA9 HIS -1 HD2 -0.04 0.03 0.02 -0.04 6.97 6.93 2ghfA9 HIS -1 HE1 0.16 -0.00 -0.02 -0.04 7.75 7.84 2ghfA9 ASN 60 H 0.06 0.09 0.12 -0.55 8.53 8.24 2ghfA9 ASN 60 HA 0.09 0.15 0.53 -0.75 4.76 4.77 2ghfA9 ASN 60 HB2 0.05 -0.02 0.04 -0.04 2.88 2.92 2ghfA9 ASN 60 HB3 0.08 0.06 0.10 -0.04 2.79 2.98 2ghfA9 ASN 60 HD21 0.04 -0.06 0.07 -0.04 7.03 7.04 2ghfA9 ASN 60 HD22 0.03 0.03 0.01 -0.04 7.74 7.76 2ghfA9 GLN 61 H 0.10 0.15 0.14 -0.55 8.47 8.31 2ghfA9 GLN 61 HA 0.03 0.03 0.48 -0.75 4.36 4.15 2ghfA9 GLN 61 HB2 -0.02 -0.09 0.07 -0.04 2.15 2.06 2ghfA9 GLN 61 HB3 -0.02 0.00 0.13 -0.04 2.02 2.10 2ghfA9 GLN 61 HG2 0.06 0.00 0.16 -0.04 2.40 2.59 2ghfA9 GLN 61 HG3 0.02 0.18 -0.01 -0.04 2.39 2.54 2ghfA9 GLN 61 HE21 -0.02 0.72 0.01 -0.04 6.97 7.63 2ghfA9 GLN 61 HE22 -0.07 -0.18 -0.14 -0.04 7.69 7.26 2ghfA9 GLN 62 H 0.01 0.10 0.16 -0.55 8.47 8.19 2ghfA9 GLN 62 HA 0.01 0.11 0.42 -0.75 4.36 4.14 2ghfA9 GLN 62 HB2 -0.00 0.04 0.12 -0.04 2.15 2.27 2ghfA9 GLN 62 HB3 -0.01 -0.06 0.10 -0.04 2.02 2.01 2ghfA9 GLN 62 HG2 -0.01 0.00 -0.02 -0.04 2.40 2.33 2ghfA9 GLN 62 HG3 -0.00 -0.03 -0.19 -0.04 2.39 2.12 2ghfA9 GLN 62 HE21 -0.01 -0.00 0.01 -0.04 6.97 6.92 2ghfA9 GLN 62 HE22 -0.01 0.00 0.01 -0.04 7.69 7.65 2ghfA9 ASN 63 H -0.01 0.02 -0.14 -0.55 8.53 7.85 2ghfA9 ASN 63 HA -0.00 0.01 0.60 -0.75 4.76 4.61 2ghfA9 ASN 63 HB2 -0.02 -0.04 0.02 -0.04 2.88 2.80 2ghfA9 ASN 63 HB3 -0.01 0.17 -0.21 -0.04 2.79 2.70 2ghfA9 ASN 63 HD21 -0.03 -0.04 -0.00 -0.04 7.03 6.92 2ghfA9 ASN 63 HD22 -0.02 0.04 -0.04 -0.04 7.74 7.68 2ghfA9 LYS 64 H 0.00 0.17 0.24 -0.55 8.42 8.27 2ghfA9 LYS 64 HA 0.02 0.19 0.68 -0.75 4.32 4.46 2ghfA9 LYS 64 HB2 0.01 -0.07 0.06 -0.04 1.87 1.82 2ghfA9 LYS 64 HB3 0.01 -0.03 0.07 -0.04 1.79 1.80 2ghfA9 LYS 64 HG2 0.02 0.03 -0.00 -0.04 1.46 1.47 2ghfA9 LYS 64 HG3 0.01 0.20 0.01 -0.04 1.46 1.65 2ghfA9 LYS 64 HD2 0.01 -0.04 0.01 -0.04 1.69 1.63 2ghfA9 LYS 64 HD3 0.01 0.02 0.02 -0.04 1.68 1.68 2ghfA9 LYS 64 HE2 0.01 0.08 0.06 -0.04 2.99 3.09 2ghfA9 LYS 64 HE3 0.00 -0.07 0.03 -0.04 2.99 2.91 2ghfA9 LYS 65 H 0.00 -0.07 -0.05 -0.55 8.42 7.75 2ghfA9 LYS 65 HA 0.00 0.11 0.65 -0.75 4.32 4.33 2ghfA9 LYS 65 HB2 -0.00 -0.01 0.02 -0.04 1.87 1.84 2ghfA9 LYS 65 HB3 0.00 0.07 0.05 -0.04 1.79 1.86 2ghfA9 LYS 65 HG2 -0.02 0.01 -0.06 -0.04 1.46 1.35 2ghfA9 LYS 65 HG3 -0.02 0.04 -0.01 -0.04 1.46 1.44 2ghfA9 LYS 65 HD2 -0.03 0.01 0.06 -0.04 1.69 1.69 2ghfA9 LYS 65 HD3 -0.05 0.00 -0.01 -0.04 1.68 1.58 2ghfA9 LYS 65 HE2 -0.02 -0.02 0.04 -0.04 2.99 2.95 2ghfA9 LYS 65 HE3 -0.07 -0.14 -0.05 -0.04 2.99 2.68 2ghfA9 VAL 66 H 0.02 0.05 0.05 -0.55 8.24 7.81 2ghfA9 VAL 66 HA 0.04 0.10 0.30 -0.75 4.13 3.82 2ghfA9 VAL 66 HB 0.05 -0.09 0.08 -0.04 2.12 2.12 2ghfA9 VAL 66 HG13 0.09 0.03 -0.13 -0.04 0.97 0.91 2ghfA9 VAL 66 HG23 0.10 0.01 -0.09 -0.04 0.95 0.93 2ghfA9 GLU 67 H 0.03 0.04 -0.04 -0.55 8.60 8.08 2ghfA9 GLU 67 HA 0.02 0.27 0.93 -0.75 4.29 4.76 2ghfA9 GLU 67 HB2 -0.06 0.04 -0.01 -0.04 2.09 2.02 2ghfA9 GLU 67 HB3 -0.03 0.02 -0.13 -0.04 1.99 1.82 2ghfA9 GLU 67 HG2 -0.06 0.02 -0.02 -0.04 2.34 2.25 2ghfA9 GLU 67 HG3 -0.09 -0.06 0.05 -0.04 2.34 2.19 2ghfA9 GLY 68 H -0.10 0.07 -0.12 -0.55 8.43 7.74 2ghfA9 GLY 68 HA2 -0.66 0.12 0.62 -0.51 4.01 3.58 2ghfA9 GLY 68 HA3 -0.30 0.09 0.25 -0.51 4.01 3.53 2ghfA9 GLY 69 H -0.18 0.26 0.07 -0.55 8.43 8.03 2ghfA9 GLY 69 HA2 -0.63 0.10 0.26 -0.51 4.01 3.23 2ghfA9 GLY 69 HA3 -0.37 0.11 0.62 -0.51 4.01 3.87 2ghfA9 TYR 70 H -0.39 0.56 -0.19 -0.55 8.29 7.72 2ghfA9 TYR 70 HA -0.91 0.06 0.88 -0.75 4.56 3.84 2ghfA9 TYR 70 HB2 -0.54 0.03 0.15 -0.04 3.06 2.67 2ghfA9 TYR 70 HB3 -1.22 0.04 -0.01 -0.04 2.98 1.75 2ghfA9 TYR 70 HD2 -0.35 0.02 -0.22 -0.04 7.15 6.56 2ghfA9 TYR 70 HE2 -0.02 -0.12 -0.12 -0.04 6.85 6.55 2ghfA9 GLU 71 H -0.21 0.18 0.09 -0.55 8.60 8.10 2ghfA9 GLU 71 HA 0.12 0.23 0.93 -0.75 4.29 4.81 2ghfA9 GLU 71 HB2 0.05 -0.11 -0.12 -0.04 2.09 1.86 2ghfA9 GLU 71 HB3 0.27 -0.07 0.01 -0.04 1.99 2.16 2ghfA9 GLU 71 HG2 0.11 0.44 -0.02 -0.04 2.34 2.83 2ghfA9 GLU 71 HG3 0.07 -0.03 -0.13 -0.04 2.34 2.21 2ghfA9 CYS 72 H 0.24 0.49 0.30 -0.55 8.50 8.99 2ghfA9 CYS 72 HA 0.23 0.09 0.77 -0.75 4.58 4.92 2ghfA9 CYS 72 HB2 0.15 0.14 0.14 -0.04 2.97 3.36 2ghfA9 CYS 72 HB3 -0.09 -0.20 0.08 -0.04 2.97 2.71 2ghfA9 LYS 73 H -0.73 0.21 0.15 -0.55 8.42 7.50 2ghfA9 LYS 73 HA -0.16 -0.01 0.70 -0.75 4.32 4.09 2ghfA9 LYS 73 HB2 -0.26 -0.06 -0.67 -0.04 1.87 0.84 2ghfA9 LYS 73 HB3 -0.71 0.01 -0.11 -0.04 1.79 0.94 2ghfA9 LYS 73 HG2 -0.09 -0.06 -0.11 -0.04 1.46 1.16 2ghfA9 LYS 73 HG3 -0.07 0.05 -0.28 -0.04 1.46 1.11 2ghfA9 LYS 73 HD2 0.07 -0.03 -0.21 -0.04 1.69 1.48 2ghfA9 LYS 73 HD3 -0.02 0.06 -0.53 -0.04 1.68 1.14 2ghfA9 LYS 73 HE2 0.06 0.00 -0.13 -0.04 2.99 2.89 2ghfA9 LYS 73 HE3 0.00 -0.01 -0.06 -0.04 2.99 2.89 2ghfA9 TYR 74 H -0.66 0.04 -0.16 -0.55 8.29 6.96 2ghfA9 TYR 74 HA -0.08 0.15 0.20 -0.75 4.56 4.07 2ghfA9 TYR 74 HB2 -0.89 0.09 -0.02 -0.04 3.06 2.20 2ghfA9 TYR 74 HB3 -0.16 0.03 0.04 -0.04 2.98 2.85 2ghfA9 TYR 74 HD2 -0.31 0.04 -0.08 -0.04 7.15 6.76 2ghfA9 TYR 74 HE2 -0.01 0.01 -0.03 -0.04 6.85 6.79 2ghfA9 CYS 75 H -0.03 0.24 -0.55 -0.55 8.50 7.61 2ghfA9 CYS 75 HA 0.10 0.09 0.33 -0.75 4.58 4.34 2ghfA9 CYS 75 HB2 0.24 -0.00 -0.02 -0.04 2.97 3.14 2ghfA9 CYS 75 HB3 0.29 0.26 -0.14 -0.04 2.97 3.34 2ghfA9 THR 76 H 0.12 0.19 0.01 -0.55 8.28 8.05 2ghfA9 THR 76 HA 0.09 0.20 0.85 -0.75 4.39 4.77 2ghfA9 THR 76 HB 0.09 -0.01 0.24 -0.04 4.32 4.59 2ghfA9 THR 76 HG23 0.05 0.04 0.09 -0.04 1.22 1.35 2ghfA9 PHE 77 H 0.21 0.50 -0.16 -0.55 8.34 8.34 2ghfA9 PHE 77 HA 0.04 0.10 0.53 -0.75 4.62 4.54 2ghfA9 PHE 77 HB2 0.10 0.07 -0.22 -0.04 3.15 3.06 2ghfA9 PHE 77 HB3 0.15 -0.02 -0.11 -0.04 3.06 3.04 2ghfA9 PHE 77 HD2 -0.14 -0.00 -0.11 -0.04 7.28 6.99 2ghfA9 PHE 77 HE2 0.01 -0.02 -0.04 -0.04 7.38 7.29 2ghfA9 PHE 77 HZ 0.13 -0.02 0.01 -0.04 7.32 7.40 2ghfA9 GLN 78 H -0.74 0.23 0.14 -0.55 8.47 7.55 2ghfA9 GLN 78 HA -0.02 0.35 1.09 -0.75 4.36 5.02 2ghfA9 GLN 78 HB2 -0.06 -0.02 -0.30 -0.04 2.15 1.72 2ghfA9 GLN 78 HB3 -0.18 0.01 -0.08 -0.04 2.02 1.72 2ghfA9 GLN 78 HG2 -0.18 0.10 -0.49 -0.04 2.40 1.79 2ghfA9 GLN 78 HG3 -0.15 0.02 -0.68 -0.04 2.39 1.54 2ghfA9 GLN 78 HE21 -0.15 -0.00 -0.90 -0.04 6.97 5.87 2ghfA9 GLN 78 HE22 0.02 -0.05 -0.32 -0.04 7.69 7.29 2ghfA9 THR 79 H 0.01 0.76 0.25 -0.55 8.28 8.75 2ghfA9 THR 79 HA -0.09 0.23 0.67 -0.75 4.39 4.44 2ghfA9 THR 79 HB 0.14 0.12 -0.02 -0.04 4.32 4.52 2ghfA9 THR 79 HG23 0.28 0.02 -0.07 -0.04 1.22 1.41 2ghfA9 PRO 80 HA -0.64 -0.06 0.67 -0.51 4.44 3.90 2ghfA9 PRO 80 HB2 -0.20 0.04 0.05 -0.04 2.28 2.13 2ghfA9 PRO 80 HB3 -0.30 0.09 -0.03 -0.04 2.02 1.74 2ghfA9 PRO 80 HG2 -0.09 0.01 0.06 -0.04 2.03 1.97 2ghfA9 PRO 80 HG3 -0.14 0.12 0.08 -0.04 2.03 2.05 2ghfA9 PRO 80 HD2 -0.08 0.12 0.27 -0.04 3.68 3.95 2ghfA9 PRO 80 HD3 -0.17 0.27 0.13 -0.04 3.65 3.85 2ghfA9 ASP 81 H 0.04 0.06 -0.49 -0.55 8.40 7.46 2ghfA9 ASP 81 HA 0.12 0.23 0.95 -0.75 4.63 5.17 2ghfA9 ASP 81 HB2 0.11 0.01 0.16 -0.04 2.71 2.96 2ghfA9 ASP 81 HB3 0.11 -0.09 0.06 -0.04 2.70 2.74 2ghfA9 LEU 82 H 0.33 0.33 0.15 -0.55 8.37 8.64 2ghfA9 LEU 82 HA 0.28 0.12 0.38 -0.75 4.35 4.38 2ghfA9 LEU 82 HB2 0.19 0.07 0.18 -0.04 1.64 2.04 2ghfA9 LEU 82 HB3 0.13 -0.01 0.08 -0.04 1.64 1.80 2ghfA9 LEU 82 HG 0.01 0.05 0.05 -0.04 1.64 1.71 2ghfA9 LEU 82 HD13 0.16 -0.02 0.02 -0.04 0.93 1.05 2ghfA9 LEU 82 HD23 -0.55 0.07 0.08 -0.04 0.89 0.44 2ghfA9 ASN 83 H 0.16 0.11 -0.17 -0.55 8.53 8.09 2ghfA9 ASN 83 HA 0.13 0.11 0.31 -0.75 4.76 4.55 2ghfA9 ASN 83 HB2 0.09 0.01 0.09 -0.04 2.88 3.03 2ghfA9 ASN 83 HB3 0.10 -0.02 0.02 -0.04 2.79 2.84 2ghfA9 ASN 83 HD21 0.00 0.04 -0.01 -0.04 7.03 7.02 2ghfA9 ASN 83 HD22 0.03 -0.01 0.01 -0.04 7.74 7.73 2ghfA9 MET 84 H 0.20 0.11 -0.37 -0.55 8.47 7.87 2ghfA9 MET 84 HA 0.31 0.11 0.42 -0.75 4.52 4.60 2ghfA9 MET 84 HB2 0.23 0.06 0.10 -0.04 2.15 2.50 2ghfA9 MET 84 HB3 0.29 0.04 0.04 -0.04 2.03 2.36 2ghfA9 MET 84 HG2 0.12 -0.12 0.04 -0.04 2.63 2.63 2ghfA9 MET 84 HG3 0.12 0.05 0.03 -0.04 2.56 2.73 2ghfA9 MET 84 HE3 -0.01 0.01 -0.02 -0.04 2.10 2.04 2ghfA9 PHE 85 H 0.39 0.55 -0.06 -0.55 8.34 8.67 2ghfA9 PHE 85 HA 0.19 0.02 0.36 -0.75 4.62 4.43 2ghfA9 PHE 85 HB2 0.30 0.06 0.09 -0.04 3.15 3.56 2ghfA9 PHE 85 HB3 0.18 0.02 0.23 -0.04 3.06 3.44 2ghfA9 PHE 85 HD2 0.11 0.03 -0.06 -0.04 7.28 7.32 2ghfA9 PHE 85 HE2 0.15 0.13 -0.13 -0.04 7.38 7.49 2ghfA9 PHE 85 HZ 0.19 -0.19 0.09 -0.04 7.32 7.37 2ghfA9 THR 86 H 0.29 0.81 0.03 -0.55 8.28 8.86 2ghfA9 THR 86 HA -0.17 0.06 0.37 -0.75 4.39 3.90 2ghfA9 THR 86 HB 0.17 0.02 0.11 -0.04 4.32 4.58 2ghfA9 THR 86 HG23 0.15 0.10 -0.01 -0.04 1.22 1.42 2ghfA9 PHE 87 H 0.27 0.27 -0.49 -0.55 8.34 7.83 2ghfA9 PHE 87 HA 0.03 0.05 0.54 -0.75 4.62 4.48 2ghfA9 PHE 87 HB2 0.06 0.00 0.13 -0.04 3.15 3.30 2ghfA9 PHE 87 HB3 0.10 0.05 0.27 -0.04 3.06 3.44 2ghfA9 PHE 87 HD2 0.07 0.01 0.01 -0.04 7.28 7.32 2ghfA9 PHE 87 HE2 0.04 0.00 -0.05 -0.04 7.38 7.33 2ghfA9 PHE 87 HZ 0.02 0.01 -0.05 -0.04 7.32 7.26 2ghfA9 HIS 88 H 0.24 0.84 0.04 -0.55 8.41 8.98 2ghfA9 HIS 88 HA -0.44 0.00 0.37 -0.75 4.63 3.80 2ghfA9 HIS 88 HB2 0.10 -0.04 0.08 -0.04 3.26 3.37 2ghfA9 HIS 88 HB3 0.10 0.15 0.18 -0.04 3.20 3.59 2ghfA9 HIS 88 HD2 0.23 0.03 -0.32 -0.04 6.97 6.87 2ghfA9 HIS 88 HE1 -0.33 -0.02 -0.10 -0.04 7.75 7.25 2ghfA9 VAL 89 H -0.05 0.41 -0.47 -0.55 8.24 7.59 2ghfA9 VAL 89 HA 0.09 0.03 0.56 -0.75 4.13 4.05 2ghfA9 VAL 89 HB -0.17 0.05 0.19 -0.04 2.12 2.15 2ghfA9 VAL 89 HG13 -0.05 0.01 -0.09 -0.04 0.97 0.80 2ghfA9 VAL 89 HG23 -0.33 0.04 -0.01 -0.04 0.95 0.61 2ghfA9 ASP 90 H -0.10 0.69 -0.01 -0.55 8.40 8.43 2ghfA9 ASP 90 HA -0.08 0.02 0.16 -0.75 4.63 3.97 2ghfA9 ASP 90 HB2 -0.01 0.01 0.17 -0.04 2.71 2.83 2ghfA9 ASP 90 HB3 -0.04 0.04 0.19 -0.04 2.70 2.85 2ghfA9 SER 91 H -0.32 0.43 -0.49 -0.55 8.46 7.54 2ghfA9 SER 91 HA -0.20 0.09 0.63 -0.75 4.49 4.25 2ghfA9 SER 91 HB2 -0.64 -0.02 0.03 -0.04 3.95 3.28 2ghfA9 SER 91 HB3 -0.68 -0.01 0.05 -0.04 3.93 3.26 2ghfA9 GLU 92 H -0.46 0.39 -0.16 -0.55 8.60 7.83 2ghfA9 GLU 92 HA -0.35 0.13 0.62 -0.75 4.29 3.93 2ghfA9 GLU 92 HB2 -1.18 0.15 0.08 -0.04 2.09 1.10 2ghfA9 GLU 92 HB3 -0.62 -0.08 0.09 -0.04 1.99 1.33 2ghfA9 GLU 92 HG2 -0.58 -0.02 0.02 -0.04 2.34 1.72 2ghfA9 GLU 92 HG3 -0.64 -0.07 -0.00 -0.04 2.34 1.59 2ghfA9 HIS 93 H -0.32 0.54 -0.03 -0.55 8.41 8.05 2ghfA9 HIS 93 HA -0.17 0.09 0.53 -0.75 4.63 4.33 2ghfA9 HIS 93 HB2 -0.30 -0.05 0.18 -0.04 3.26 3.05 2ghfA9 HIS 93 HB3 -0.37 -0.08 0.07 -0.04 3.20 2.77 2ghfA9 HIS 93 HD2 0.19 -0.04 -0.14 -0.04 6.97 6.93 2ghfA9 HIS 93 HE1 0.04 0.00 -0.17 -0.04 7.75 7.58 2ghfA9 PRO 94 HA -0.10 0.05 0.17 -0.51 4.44 4.05 2ghfA9 PRO 94 HB2 -0.07 -0.05 0.02 -0.04 2.28 2.14 2ghfA9 PRO 94 HB3 -0.09 0.33 0.12 -0.04 2.02 2.34 2ghfA9 PRO 94 HG2 -0.08 -0.13 0.05 -0.04 2.03 1.84 2ghfA9 PRO 94 HG3 -0.09 0.09 0.01 -0.04 2.03 2.00 2ghfA9 PRO 94 HD2 -0.10 0.09 -0.17 -0.04 3.68 3.45 2ghfA9 PRO 94 HD3 -0.16 0.20 -0.43 -0.04 3.65 3.22 2ghfA9 ASN 95 H -0.08 0.16 -0.11 -0.55 8.53 7.95 2ghfA9 ASN 95 HA -0.07 0.24 1.00 -0.75 4.76 5.18 2ghfA9 ASN 95 HB2 -0.05 -0.03 0.12 -0.04 2.88 2.88 2ghfA9 ASN 95 HB3 -0.04 0.00 -0.03 -0.04 2.79 2.68 2ghfA9 ASN 95 HD21 -0.03 -0.02 -0.03 -0.04 7.03 6.91 2ghfA9 ASN 95 HD22 -0.03 -0.01 -0.03 -0.04 7.74 7.62 2ghfA9 VAL 96 H -0.12 0.32 0.08 -0.55 8.24 7.97 2ghfA9 VAL 96 HA -0.11 0.17 0.92 -0.75 4.13 4.36 2ghfA9 VAL 96 HB -0.22 -0.11 -0.07 -0.04 2.12 1.68 2ghfA9 VAL 96 HG13 -0.64 0.03 -0.24 -0.04 0.97 0.08 2ghfA9 VAL 96 HG23 -0.37 0.02 0.03 -0.04 0.95 0.59 2ghfA9 VAL 97 H -0.04 0.30 -0.10 -0.55 8.24 7.86 2ghfA9 VAL 97 HA 0.00 -0.04 0.23 -0.75 4.13 3.56 2ghfA9 VAL 97 HB -0.02 0.12 -0.19 -0.04 2.12 1.99 2ghfA9 VAL 97 HG13 -0.02 0.01 -0.07 -0.04 0.97 0.85 2ghfA9 VAL 97 HG23 -0.01 -0.01 -0.12 -0.04 0.95 0.76 2ghfA9 LEU 98 H 0.04 0.07 -0.08 -0.55 8.37 7.85 2ghfA9 LEU 98 HA 0.02 0.25 0.88 -0.75 4.35 4.74 2ghfA9 LEU 98 HB2 0.08 -0.08 0.07 -0.04 1.64 1.67 2ghfA9 LEU 98 HB3 0.05 0.05 -0.01 -0.04 1.64 1.68 2ghfA9 LEU 98 HG 0.07 -0.11 -0.15 -0.04 1.64 1.41 2ghfA9 LEU 98 HD13 0.17 0.01 -0.11 -0.04 0.93 0.97 2ghfA9 LEU 98 HD23 0.02 0.05 -0.13 -0.04 0.89 0.79 2ghfA9 ASN 99 H 0.04 0.17 0.06 -0.55 8.53 8.25 2ghfA9 ASN 99 HA 0.02 0.13 0.55 -0.75 4.76 4.71 2ghfA9 ASN 99 HB2 0.03 -0.14 0.18 -0.04 2.88 2.91 2ghfA9 ASN 99 HB3 0.02 0.15 -0.15 -0.04 2.79 2.78 2ghfA9 ASN 99 HD21 0.02 0.02 -0.08 -0.04 7.03 6.96 2ghfA9 ASN 99 HD22 0.03 0.01 -0.07 -0.04 7.74 7.67 2ghfA9 SER 100 H 0.05 0.14 0.16 -0.55 8.46 8.26 2ghfA9 SER 100 HA 0.05 0.22 0.75 -0.75 4.49 4.75 2ghfA9 SER 100 HB2 0.16 -0.01 0.12 -0.04 3.95 4.17 2ghfA9 SER 100 HB3 0.33 -0.02 0.12 -0.04 3.93 4.32 2ghfA9 SER 101 H 0.20 0.28 0.35 -0.55 8.46 8.75 2ghfA9 SER 101 HA 0.11 0.12 0.51 -0.75 4.49 4.47 2ghfA9 SER 101 HB2 0.06 -0.06 -0.19 -0.04 3.95 3.71 2ghfA9 SER 101 HB3 0.02 0.20 0.11 -0.04 3.93 4.22 2ghfA9 TYR 102 H 0.11 0.35 0.13 -0.55 8.29 8.33 2ghfA9 TYR 102 HA 0.02 0.45 1.09 -0.75 4.56 5.37 2ghfA9 TYR 102 HB2 -0.09 -0.07 0.01 -0.04 3.06 2.87 2ghfA9 TYR 102 HB3 -0.16 0.02 -0.05 -0.04 2.98 2.74 2ghfA9 TYR 102 HD2 -0.01 -0.01 -0.32 -0.04 7.15 6.77 2ghfA9 TYR 102 HE2 -0.37 0.02 -0.08 -0.04 6.85 6.38 2ghfA9 VAL 103 H -0.09 0.67 0.38 -0.55 8.24 8.64 2ghfA9 VAL 103 HA -0.37 0.36 1.03 -0.75 4.13 4.39 2ghfA9 VAL 103 HB -0.07 -0.01 -0.30 -0.04 2.12 1.70 2ghfA9 VAL 103 HG13 -0.05 0.01 -0.21 -0.04 0.97 0.68 2ghfA9 VAL 103 HG23 -0.06 -0.01 -0.55 -0.04 0.95 0.29 2ghfA9 CYS 104 H -0.52 0.59 0.26 -0.55 8.50 8.28 2ghfA9 CYS 104 HA -0.10 0.31 1.04 -0.75 4.58 5.08 2ghfA9 CYS 104 HB2 -0.42 0.06 0.19 -0.04 2.97 2.76 2ghfA9 CYS 104 HB3 0.08 0.00 0.30 -0.04 2.97 3.31 2ghfA9 VAL 105 H 0.02 0.40 0.17 -0.55 8.24 8.28 2ghfA9 VAL 105 HA 0.02 0.09 0.41 -0.75 4.13 3.89 2ghfA9 VAL 105 HB 0.03 0.06 -0.10 -0.04 2.12 2.07 2ghfA9 VAL 105 HG13 0.01 0.02 0.03 -0.04 0.97 0.99 2ghfA9 VAL 105 HG23 0.02 0.01 -0.27 -0.04 0.95 0.68 2ghfA9 GLU 106 H 0.10 0.09 -0.22 -0.55 8.60 8.03 2ghfA9 GLU 106 HA 0.08 0.12 0.31 -0.75 4.29 4.05 2ghfA9 GLU 106 HB2 0.24 -0.04 0.01 -0.04 2.09 2.27 2ghfA9 GLU 106 HB3 0.15 0.23 0.07 -0.04 1.99 2.39 2ghfA9 GLU 106 HG2 0.06 -0.06 0.22 -0.04 2.34 2.51 2ghfA9 GLU 106 HG3 -0.30 0.06 0.04 -0.04 2.34 2.10 2ghfA9 CYS 107 H 0.20 0.02 -0.35 -0.55 8.50 7.83 2ghfA9 CYS 107 HA 0.09 0.21 0.75 -0.75 4.58 4.88 2ghfA9 CYS 107 HB2 0.37 -0.05 0.04 -0.04 2.97 3.28 2ghfA9 CYS 107 HB3 0.07 0.00 0.01 -0.04 2.97 3.02 2ghfA9 ASN 108 H 0.08 0.12 -0.24 -0.55 8.53 7.93 2ghfA9 ASN 108 HA 0.04 -0.05 0.28 -0.75 4.76 4.27 2ghfA9 ASN 108 HB2 0.05 0.14 0.06 -0.04 2.88 3.09 2ghfA9 ASN 108 HB3 0.10 -0.05 0.19 -0.04 2.79 3.00 2ghfA9 ASN 108 HD21 0.04 -0.04 0.01 -0.04 7.03 7.00 2ghfA9 ASN 108 HD22 0.05 -0.01 -0.03 -0.04 7.74 7.72 2ghfA9 PHE 109 H 0.00 0.19 0.04 -0.55 8.34 8.02 2ghfA9 PHE 109 HA 0.05 0.19 0.84 -0.75 4.62 4.96 2ghfA9 PHE 109 HB2 -0.64 0.06 0.01 -0.04 3.15 2.54 2ghfA9 PHE 109 HB3 -0.36 0.03 -0.24 -0.04 3.06 2.44 2ghfA9 PHE 109 HD2 -0.09 0.27 -0.02 -0.04 7.28 7.40 2ghfA9 PHE 109 HE2 -0.55 -0.01 -0.06 -0.04 7.38 6.72 2ghfA9 PHE 109 HZ -0.27 -0.02 -0.12 -0.04 7.32 6.87 2ghfA9 LEU 110 H 0.22 0.22 0.15 -0.55 8.37 8.42 2ghfA9 LEU 110 HA -0.26 0.19 0.87 -0.75 4.35 4.39 2ghfA9 LEU 110 HB2 0.03 0.01 0.10 -0.04 1.64 1.74 2ghfA9 LEU 110 HB3 -0.20 -0.04 -0.14 -0.04 1.64 1.23 2ghfA9 LEU 110 HG 0.01 -0.03 -0.22 -0.04 1.64 1.36 2ghfA9 LEU 110 HD13 0.17 0.01 -0.12 -0.04 0.93 0.95 2ghfA9 LEU 110 HD23 -0.03 0.06 -0.39 -0.04 0.89 0.49 2ghfA9 THR 111 H -0.28 0.63 0.32 -0.55 8.28 8.41 2ghfA9 THR 111 HA -0.08 0.27 0.65 -0.75 4.39 4.47 2ghfA9 THR 111 HB 0.07 0.09 -0.18 -0.04 4.32 4.26 2ghfA9 THR 111 HG23 -0.37 0.02 -0.04 -0.04 1.22 0.79 2ghfA9 LYS 112 H -0.05 0.24 0.16 -0.55 8.42 8.21 2ghfA9 LYS 112 HA -0.05 0.13 0.48 -0.75 4.32 4.13 2ghfA9 LYS 112 HB2 -0.04 0.17 0.17 -0.04 1.87 2.13 2ghfA9 LYS 112 HB3 -0.03 -0.03 0.12 -0.04 1.79 1.81 2ghfA9 LYS 112 HG2 -0.01 -0.06 -0.01 -0.04 1.46 1.33 2ghfA9 LYS 112 HG3 -0.01 0.03 0.09 -0.04 1.46 1.52 2ghfA9 LYS 112 HD2 -0.00 0.12 0.01 -0.04 1.69 1.78 2ghfA9 LYS 112 HD3 -0.00 -0.03 -0.01 -0.04 1.68 1.59 2ghfA9 LYS 112 HE2 0.00 -0.05 -0.00 -0.04 2.99 2.90 2ghfA9 LYS 112 HE3 0.01 0.02 0.00 -0.04 2.99 2.97 2ghfA9 ARG 113 H -0.07 0.05 -0.08 -0.55 8.46 7.82 2ghfA9 ARG 113 HA -0.05 0.33 1.07 -0.75 4.34 4.93 2ghfA9 ARG 113 HB2 -0.14 -0.01 0.10 -0.04 1.90 1.81 2ghfA9 ARG 113 HB3 -0.07 0.14 -0.01 -0.04 1.80 1.82 2ghfA9 ARG 113 HG2 -0.17 -0.37 -0.09 -0.04 1.67 0.99 2ghfA9 ARG 113 HG3 -0.13 0.11 0.01 -0.04 1.67 1.62 2ghfA9 ARG 113 HD2 -0.06 -0.07 0.12 -0.04 3.22 3.17 2ghfA9 ARG 113 HD3 -0.05 -0.03 0.05 -0.04 3.22 3.15 2ghfA9 TYR 114 H 0.02 0.29 0.16 -0.55 8.29 8.21 2ghfA9 TYR 114 HA -0.38 0.12 0.31 -0.75 4.56 3.86 2ghfA9 TYR 114 HB2 -0.88 0.04 0.06 -0.04 3.06 2.24 2ghfA9 TYR 114 HB3 -0.85 0.07 0.09 -0.04 2.98 2.25 2ghfA9 TYR 114 HD2 -0.21 -0.00 -0.02 -0.04 7.15 6.88 2ghfA9 TYR 114 HE2 -0.10 0.04 -0.03 -0.04 6.85 6.73 2ghfA9 ASP 115 H -0.60 0.07 -0.41 -0.55 8.40 6.92 2ghfA9 ASP 115 HA -0.53 0.11 0.33 -0.75 4.63 3.79 2ghfA9 ASP 115 HB2 -0.26 0.01 0.02 -0.04 2.71 2.44 2ghfA9 ASP 115 HB3 -0.27 0.07 0.03 -0.04 2.70 2.49 2ghfA9 ALA 116 H -0.18 0.32 -0.31 -0.55 8.40 7.68 2ghfA9 ALA 116 HA -0.05 0.07 0.22 -0.75 4.34 3.83 2ghfA9 ALA 116 HB3 0.01 0.05 0.05 -0.04 1.41 1.47 2ghfA9 LEU 117 H -0.17 0.26 -0.53 -0.55 8.37 7.39 2ghfA9 LEU 117 HA -0.28 0.11 0.60 -0.75 4.35 4.02 2ghfA9 LEU 117 HB2 -0.15 0.19 0.02 -0.04 1.64 1.66 2ghfA9 LEU 117 HB3 -0.58 -0.00 0.01 -0.04 1.64 1.02 2ghfA9 LEU 117 HG -0.15 0.00 -0.18 -0.04 1.64 1.27 2ghfA9 LEU 117 HD13 -0.55 0.00 -0.19 -0.04 0.93 0.15 2ghfA9 LEU 117 HD23 -0.12 -0.03 -0.07 -0.04 0.89 0.63 2ghfA9 SER 118 H -0.14 0.28 -0.18 -0.55 8.46 7.87 2ghfA9 SER 118 HA -0.01 0.09 0.49 -0.75 4.49 4.30 2ghfA9 SER 118 HB2 -0.08 0.03 0.10 -0.04 3.95 3.95 2ghfA9 SER 118 HB3 -0.09 0.06 0.11 -0.04 3.93 3.97 2ghfA9 GLU 119 H -0.04 0.63 0.03 -0.55 8.60 8.67 2ghfA9 GLU 119 HA 0.06 0.14 0.58 -0.75 4.29 4.32 2ghfA9 GLU 119 HB2 0.06 0.05 -0.14 -0.04 2.09 2.03 2ghfA9 GLU 119 HB3 0.06 0.03 0.05 -0.04 1.99 2.09 2ghfA9 GLU 119 HG2 -0.03 -0.03 -0.02 -0.04 2.34 2.21 2ghfA9 GLU 119 HG3 -0.05 0.25 -0.05 -0.04 2.34 2.46 2ghfA9 HIS 120 H 0.09 0.07 -0.76 -0.55 8.41 7.28 2ghfA9 HIS 120 HA -0.15 0.03 0.39 -0.75 4.63 4.14 2ghfA9 HIS 120 HB2 -0.08 0.19 0.40 -0.04 3.26 3.73 2ghfA9 HIS 120 HB3 0.22 0.07 0.16 -0.04 3.20 3.61 2ghfA9 HIS 120 HD2 0.57 0.01 -0.04 -0.04 6.97 7.47 2ghfA9 HIS 120 HE1 -0.07 0.05 0.01 -0.04 7.75 7.69 2ghfA9 ASN 121 H 0.50 0.31 -0.18 -0.55 8.53 8.61 2ghfA9 ASN 121 HA 0.18 0.09 0.43 -0.75 4.76 4.71 2ghfA9 ASN 121 HB2 0.01 0.20 0.17 -0.04 2.88 3.22 2ghfA9 ASN 121 HB3 0.00 -0.10 0.07 -0.04 2.79 2.72 2ghfA9 ASN 121 HD21 -0.01 -0.12 0.01 -0.04 7.03 6.87 2ghfA9 ASN 121 HD22 0.23 -0.04 -0.02 -0.04 7.74 7.87 2ghfA9 LEU 122 H 0.16 0.04 -1.00 -0.55 8.37 7.03 2ghfA9 LEU 122 HA 0.07 0.09 0.68 -0.75 4.35 4.44 2ghfA9 LEU 122 HB2 0.07 -0.02 0.06 -0.04 1.64 1.71 2ghfA9 LEU 122 HB3 0.10 0.01 0.19 -0.04 1.64 1.89 2ghfA9 LEU 122 HG 0.06 0.05 -0.14 -0.04 1.64 1.57 2ghfA9 LEU 122 HD13 0.03 -0.01 -0.05 -0.04 0.93 0.87 2ghfA9 LEU 122 HD23 0.04 -0.04 -0.00 -0.04 0.89 0.85 2ghfA9 LYS 123 H 0.16 0.53 0.05 -0.55 8.42 8.61 2ghfA9 LYS 123 HA 0.02 0.22 0.90 -0.75 4.32 4.70 2ghfA9 LYS 123 HB2 -0.04 0.03 -0.04 -0.04 1.87 1.78 2ghfA9 LYS 123 HB3 0.01 -0.02 0.00 -0.04 1.79 1.75 2ghfA9 LYS 123 HG2 0.14 0.01 0.07 -0.04 1.46 1.63 2ghfA9 LYS 123 HG3 0.41 -0.03 -0.02 -0.04 1.46 1.78 2ghfA9 LYS 123 HD2 0.06 -0.03 -0.03 -0.04 1.69 1.64 2ghfA9 LYS 123 HD3 0.14 -0.09 -0.06 -0.04 1.68 1.63 2ghfA9 LYS 123 HE2 0.18 0.04 -0.06 -0.04 2.99 3.11 2ghfA9 LYS 123 HE3 -0.04 -0.00 -0.00 -0.04 2.99 2.91 2ghfA9 TYR 124 H 0.30 0.24 0.24 -0.55 8.29 8.53 2ghfA9 TYR 124 HA -0.22 0.05 0.50 -0.75 4.56 4.13 2ghfA9 TYR 124 HB2 -0.65 0.04 0.25 -0.04 3.06 2.66 2ghfA9 TYR 124 HB3 -0.65 -0.02 0.01 -0.04 2.98 2.28 2ghfA9 TYR 124 HD2 -0.15 0.01 0.06 -0.04 7.15 7.02 2ghfA9 TYR 124 HE2 -0.16 0.18 -0.03 -0.04 6.85 6.79 2ghfA9 HIS 125 H 0.10 0.56 0.03 -0.55 8.41 8.55 2ghfA9 HIS 125 HA -0.12 0.26 0.83 -0.75 4.63 4.85 2ghfA9 HIS 125 HB2 -0.06 -0.19 0.10 -0.04 3.26 3.07 2ghfA9 HIS 125 HB3 -0.24 0.03 0.15 -0.04 3.20 3.10 2ghfA9 HIS 125 HD2 -0.25 -0.11 -0.18 -0.04 6.97 6.38 2ghfA9 HIS 125 HE1 0.05 0.05 -0.10 -0.04 7.75 7.71 2ghfA9 PRO 126 HA 0.04 0.40 0.41 -0.51 4.44 4.79 2ghfA9 PRO 126 HB2 0.03 -0.07 -0.06 -0.04 2.28 2.13 2ghfA9 PRO 126 HB3 0.02 0.28 -0.06 -0.04 2.02 2.22 2ghfA9 PRO 126 HG2 0.03 -0.06 0.00 -0.04 2.03 1.96 2ghfA9 PRO 126 HG3 -0.01 0.08 -0.04 -0.04 2.03 2.02 2ghfA9 PRO 126 HD2 -0.03 0.11 -0.03 -0.04 3.68 3.69 2ghfA9 PRO 126 HD3 -0.02 0.18 -0.85 -0.04 3.65 2.92 2ghfA9 GLY 127 H 0.03 0.23 0.12 -0.55 8.43 8.27 2ghfA9 GLY 127 HA2 0.05 -0.00 0.35 -0.51 4.01 3.90 2ghfA9 GLY 127 HA3 0.07 0.13 0.69 -0.51 4.01 4.40 2ghfA9 GLU 128 H 0.01 0.38 0.16 -0.55 8.60 8.60 2ghfA9 GLU 128 HA 0.02 0.17 0.69 -0.75 4.29 4.42 2ghfA9 GLU 128 HB2 0.00 -0.06 0.05 -0.04 2.09 2.05 2ghfA9 GLU 128 HB3 0.02 0.13 -0.18 -0.04 1.99 1.91 2ghfA9 GLU 128 HG2 0.01 0.04 -0.13 -0.04 2.34 2.22 2ghfA9 GLU 128 HG3 -0.02 0.03 -0.06 -0.04 2.34 2.24 2ghfA9 GLU 129 H 0.01 0.21 0.02 -0.55 8.60 8.30 2ghfA9 GLU 129 HA 0.04 0.20 0.84 -0.75 4.29 4.62 2ghfA9 GLU 129 HB2 0.05 0.07 -0.12 -0.04 2.09 2.05 2ghfA9 GLU 129 HB3 0.04 -0.01 0.22 -0.04 1.99 2.20 2ghfA9 GLU 129 HG2 0.09 -0.05 -0.10 -0.04 2.34 2.24 2ghfA9 GLU 129 HG3 0.12 0.05 0.01 -0.04 2.34 2.48 2ghfA9 ASN 130 H -0.06 0.21 -0.17 -0.55 8.53 7.97 2ghfA9 ASN 130 HA 0.04 0.18 0.66 -0.75 4.76 4.89 2ghfA9 ASN 130 HB2 -0.05 -0.13 0.11 -0.04 2.88 2.77 2ghfA9 ASN 130 HB3 -0.02 0.04 0.05 -0.04 2.79 2.82 2ghfA9 ASN 130 HD21 0.01 0.01 0.00 -0.04 7.03 7.01 2ghfA9 ASN 130 HD22 0.01 -0.00 0.05 -0.04 7.74 7.76 2ghfA9 PHE 131 H 0.17 0.22 0.08 -0.55 8.34 8.26 2ghfA9 PHE 131 HA -0.02 0.21 1.05 -0.75 4.62 5.11 2ghfA9 PHE 131 HB2 0.02 -0.04 0.05 -0.04 3.15 3.14 2ghfA9 PHE 131 HB3 0.00 0.05 -0.11 -0.04 3.06 2.97 2ghfA9 PHE 131 HD2 -0.01 0.04 -0.19 -0.04 7.28 7.07 2ghfA9 PHE 131 HE2 0.02 -0.04 -0.03 -0.04 7.38 7.28 2ghfA9 PHE 131 HZ 0.14 -0.03 -0.00 -0.04 7.32 7.39 2ghfA9 LYS 132 H 0.19 0.88 0.40 -0.55 8.42 9.34 2ghfA9 LYS 132 HA 0.05 0.20 0.91 -0.75 4.32 4.73 2ghfA9 LYS 132 HB2 0.02 0.02 0.05 -0.04 1.87 1.93 2ghfA9 LYS 132 HB3 0.03 -0.01 -0.05 -0.04 1.79 1.72 2ghfA9 LYS 132 HG2 0.05 -0.08 -0.06 -0.04 1.46 1.32 2ghfA9 LYS 132 HG3 0.02 0.03 -0.52 -0.04 1.46 0.95 2ghfA9 LYS 132 HD2 0.01 0.03 -0.10 -0.04 1.69 1.60 2ghfA9 LYS 132 HD3 0.01 0.01 -0.17 -0.04 1.68 1.48 2ghfA9 LYS 132 HE2 0.01 -0.08 -0.13 -0.04 2.99 2.75 2ghfA9 LYS 132 HE3 0.01 0.03 -0.19 -0.04 2.99 2.80 2ghfA9 LEU 133 H 0.01 0.24 0.18 -0.55 8.37 8.26 2ghfA9 LEU 133 HA -0.07 0.32 1.25 -0.75 4.35 5.09 2ghfA9 LEU 133 HB2 -0.18 -0.01 -0.05 -0.04 1.64 1.36 2ghfA9 LEU 133 HB3 -0.16 0.01 -0.16 -0.04 1.64 1.29 2ghfA9 LEU 133 HG -0.02 0.01 0.08 -0.04 1.64 1.67 2ghfA9 LEU 133 HD13 -0.13 -0.00 -0.05 -0.04 0.93 0.71 2ghfA9 LEU 133 HD23 -0.02 -0.01 0.04 -0.04 0.89 0.86 2ghfA9 THR 134 H -0.03 0.96 0.37 -0.55 8.28 9.03 2ghfA9 THR 134 HA 0.02 0.17 0.89 -0.75 4.39 4.71 2ghfA9 THR 134 HB 0.00 0.03 -0.13 -0.04 4.32 4.18 2ghfA9 THR 134 HG23 -0.01 -0.00 0.02 -0.04 1.22 1.19 2ghfA9 MET 135 H 0.01 0.22 0.08 -0.55 8.47 8.24 2ghfA9 MET 135 HA -0.12 0.08 1.05 -0.75 4.52 4.77 2ghfA9 MET 135 HB2 -0.28 -0.04 -0.02 -0.04 2.15 1.77 2ghfA9 MET 135 HB3 -0.15 0.02 0.18 -0.04 2.03 2.04 2ghfA9 MET 135 HG2 -0.29 -0.02 -0.35 -0.04 2.63 1.94 2ghfA9 MET 135 HG3 -0.67 -0.02 -0.62 -0.04 2.56 1.20 2ghfA9 MET 135 HE3 -0.13 -0.00 -0.02 -0.04 2.10 1.90 2ghfA9 VAL 136 H -0.07 0.33 0.19 -0.55 8.24 8.14 2ghfA9 VAL 136 HA -0.06 0.09 0.54 -0.75 4.13 3.94 2ghfA9 VAL 136 HB -0.02 -0.00 -0.03 -0.04 2.12 2.03 2ghfA9 VAL 136 HG13 -0.03 0.03 -0.08 -0.04 0.97 0.85 2ghfA9 VAL 136 HG23 -0.02 -0.02 -0.13 -0.04 0.95 0.73 2ghfA9 LYS 137 H -0.06 0.21 0.00 -0.55 8.42 8.01 2ghfA9 LYS 137 HA -0.02 0.14 0.82 -0.75 4.32 4.50 2ghfA9 LYS 137 HB2 -0.04 -0.04 -0.05 -0.04 1.87 1.69 2ghfA9 LYS 137 HB3 -0.03 0.52 0.34 -0.04 1.79 2.58 2ghfA9 LYS 137 HG2 0.01 -0.08 -0.04 -0.04 1.46 1.31 2ghfA9 LYS 137 HG3 0.01 0.06 -0.11 -0.04 1.46 1.38 2ghfA9 LYS 137 HD2 0.01 0.01 0.11 -0.04 1.69 1.78 2ghfA9 LYS 137 HD3 -0.01 0.03 0.06 -0.04 1.68 1.72 2ghfA9 LYS 137 HE2 0.03 -0.10 -0.14 -0.04 2.99 2.74 2ghfA9 LYS 137 HE3 0.06 0.05 -0.07 -0.04 2.99 2.99 2ghfA9 ARG 138 H -0.01 0.21 0.07 -0.55 8.46 8.18 2ghfA9 ARG 138 HA -0.02 0.22 0.87 -0.75 4.34 4.66 2ghfA9 ARG 138 HB2 -0.00 0.04 0.05 -0.04 1.90 1.94 2ghfA9 ARG 138 HB3 -0.01 0.02 0.07 -0.04 1.80 1.84 2ghfA9 ARG 138 HG2 -0.01 0.04 -0.06 -0.04 1.67 1.60 2ghfA9 ARG 138 HG3 -0.02 0.03 -0.20 -0.04 1.67 1.45 2ghfA9 ARG 138 HD2 -0.02 0.01 -0.17 -0.04 3.22 3.01 2ghfA9 ARG 138 HD3 -0.02 -0.19 -0.41 -0.04 3.22 2.56 2ghfA9 ASN 139 H -0.01 0.17 0.15 -0.55 8.53 8.29 2ghfA9 ASN 139 HA -0.01 0.02 0.32 -0.75 4.76 4.33 2ghfA9 ASN 139 HB2 0.00 0.22 0.05 -0.04 2.88 3.12 2ghfA9 ASN 139 HB3 -0.00 0.02 0.19 -0.04 2.79 2.95 2ghfA9 ASN 139 HD21 0.01 0.07 -0.09 -0.04 7.03 6.97 2ghfA9 ASN 139 HD22 0.00 -0.02 -0.07 -0.04 7.74 7.61 2ghfA9 ASN 140 H -0.01 0.03 -0.53 -0.55 8.53 7.47 2ghfA9 ASN 140 HA -0.02 0.25 0.69 -0.75 4.76 4.93 2ghfA9 ASN 140 HB2 0.01 0.03 -0.18 -0.04 2.88 2.70 2ghfA9 ASN 140 HB3 0.02 -0.18 0.17 -0.04 2.79 2.76 2ghfA9 ASN 140 HD21 0.01 0.21 -0.20 -0.04 7.03 7.01 2ghfA9 ASN 140 HD22 0.02 -0.03 -0.08 -0.04 7.74 7.61 2ghfA9 GLN 141 H 0.01 0.11 0.10 -0.55 8.47 8.15 2ghfA9 GLN 141 HA -0.02 0.18 0.78 -0.75 4.36 4.55 2ghfA9 GLN 141 HB2 -0.01 0.06 -0.05 -0.04 2.15 2.11 2ghfA9 GLN 141 HB3 0.01 -0.18 -0.00 -0.04 2.02 1.80 2ghfA9 GLN 141 HG2 0.01 -0.02 -0.48 -0.04 2.40 1.86 2ghfA9 GLN 141 HG3 0.03 0.20 -0.07 -0.04 2.39 2.51 2ghfA9 GLN 141 HE21 0.14 0.10 -0.21 -0.04 6.97 6.96 2ghfA9 GLN 141 HE22 0.08 -0.51 -0.08 -0.04 7.69 7.13 2ghfA9 THR 142 H -0.05 0.15 0.06 -0.55 8.28 7.89 2ghfA9 THR 142 HA -0.08 0.16 1.00 -0.75 4.39 4.71 2ghfA9 THR 142 HB -0.16 -0.00 -0.02 -0.04 4.32 4.09 2ghfA9 THR 142 HG23 -0.06 -0.02 -0.04 -0.04 1.22 1.06 2ghfA9 ILE 143 H -0.11 0.27 0.15 -0.55 8.25 8.01 2ghfA9 ILE 143 HA -0.18 0.10 0.87 -0.75 4.18 4.22 2ghfA9 ILE 143 HB 0.04 0.16 -0.10 -0.04 1.89 1.95 2ghfA9 ILE 143 HG12 0.03 -0.01 -0.20 -0.04 1.49 1.27 2ghfA9 ILE 143 HG13 -0.02 0.10 -0.09 -0.04 1.21 1.15 2ghfA9 ILE 143 HG23 0.03 -0.10 -0.13 -0.04 0.93 0.69 2ghfA9 ILE 143 HD13 -0.02 -0.02 -0.34 -0.04 0.88 0.47 2ghfA9 PHE 144 H 0.20 0.62 0.34 -0.55 8.34 8.94 2ghfA9 PHE 144 HA -0.13 0.02 0.50 -0.75 4.62 4.26 2ghfA9 PHE 144 HB2 -0.55 -0.01 0.16 -0.04 3.15 2.70 2ghfA9 PHE 144 HB3 -0.45 0.01 -0.09 -0.04 3.06 2.48 2ghfA9 PHE 144 HD2 0.03 0.03 -0.03 -0.04 7.28 7.27 2ghfA9 PHE 144 HE2 0.02 0.01 -0.03 -0.04 7.38 7.34 2ghfA9 PHE 144 HZ 0.02 0.02 -0.03 -0.04 7.32 7.29 2ghfA9 GLU 145 H -0.05 0.69 0.50 -0.55 8.60 9.19 2ghfA9 GLU 145 HA -0.10 0.14 0.99 -0.75 4.29 4.58 2ghfA9 GLU 145 HB2 -0.03 0.05 0.25 -0.04 2.09 2.33 2ghfA9 GLU 145 HB3 -0.03 -0.11 0.11 -0.04 1.99 1.92 2ghfA9 GLU 145 HG2 -0.04 -0.07 -0.11 -0.04 2.34 2.07 2ghfA9 GLU 145 HG3 -0.04 -0.02 0.19 -0.04 2.34 2.43 2ghfA9 GLN 146 H -0.11 0.77 0.52 -0.55 8.47 9.11 2ghfA9 GLN 146 HA -0.04 0.39 1.33 -0.75 4.36 5.29 2ghfA9 GLN 146 HB2 -0.33 -0.04 -0.03 -0.04 2.15 1.71 2ghfA9 GLN 146 HB3 -0.36 -0.09 0.20 -0.04 2.02 1.73 2ghfA9 GLN 146 HG2 -0.09 -0.05 -0.05 -0.04 2.40 2.16 2ghfA9 GLN 146 HG3 -0.10 0.18 -0.07 -0.04 2.39 2.36 2ghfA9 GLN 146 HE21 -1.92 0.03 -0.11 -0.04 6.97 4.93 2ghfA9 GLN 146 HE22 -0.40 -0.05 -0.31 -0.04 7.69 6.89 2ghfA9 THR 147 H 0.11 0.35 0.20 -0.55 8.28 8.39 2ghfA9 THR 147 HA 0.12 0.07 0.97 -0.75 4.39 4.79 2ghfA9 THR 147 HB 0.00 0.11 -0.11 -0.04 4.32 4.28 2ghfA9 THR 147 HG23 0.01 -0.01 0.03 -0.04 1.22 1.20 2ghfA9 ILE 148 H -0.17 0.19 0.21 -0.55 8.25 7.93 2ghfA9 ILE 148 HA -0.35 0.35 1.05 -0.75 4.18 4.48 2ghfA9 ILE 148 HB -0.37 -0.07 -0.11 -0.04 1.89 1.30 2ghfA9 ILE 148 HG12 -2.02 0.06 -0.10 -0.04 1.49 -0.60 2ghfA9 ILE 148 HG13 -0.82 -0.15 -0.10 -0.04 1.21 0.10 2ghfA9 ILE 148 HG23 -0.40 0.02 0.12 -0.04 0.93 0.62 2ghfA9 ILE 148 HD13 -0.79 0.07 -0.16 -0.04 0.88 -0.04 2ghfA9 ASN 149 H -0.14 0.38 0.21 -0.55 8.53 8.44 2ghfA9 ASN 149 HA -0.04 0.21 0.71 -0.75 4.76 4.89 2ghfA9 ASN 149 HB2 -0.02 0.04 0.15 -0.04 2.88 3.02 2ghfA9 ASN 149 HB3 -0.03 0.02 0.01 -0.04 2.79 2.75 2ghfA9 ASN 149 HD21 -0.02 -0.01 -0.03 -0.04 7.03 6.93 2ghfA9 ASN 149 HD22 -0.01 0.01 -0.05 -0.04 7.74 7.65 2ghfA9 ASP 150 H -0.12 -0.09 -0.34 -0.55 8.40 7.30 2ghfA9 ASP 150 HA 0.04 0.24 0.78 -0.75 4.63 4.95 2ghfA9 ASP 150 HB2 -0.01 0.02 -0.40 -0.04 2.71 2.28 2ghfA9 ASP 150 HB3 -0.02 -0.06 -0.00 -0.04 2.70 2.58 2ghfA9 LEU 151 H -0.17 0.06 0.07 -0.55 8.37 7.78 2ghfA9 LEU 151 HA -0.59 0.19 0.40 -0.75 4.35 3.60 2ghfA9 LEU 151 HB2 -0.39 -0.08 0.06 -0.04 1.64 1.19 2ghfA9 LEU 151 HB3 -0.33 0.17 0.13 -0.04 1.64 1.57 2ghfA9 LEU 151 HG -0.11 -0.19 -0.02 -0.04 1.64 1.28 2ghfA9 LEU 151 HD13 -0.15 0.06 0.06 -0.04 0.93 0.86 2ghfA9 LEU 151 HD23 -0.03 0.03 -0.27 -0.04 0.89 0.58 2ghfA9 THR 152 H -0.10 0.01 -1.18 -0.55 8.28 6.46 2ghfA9 THR 152 HA -0.15 -0.05 0.29 -0.75 4.39 3.73 2ghfA9 THR 152 HB 0.05 0.07 -0.12 -0.04 4.32 4.28 2ghfA9 THR 152 HG23 0.00 -0.01 0.01 -0.04 1.22 1.18 2ghfA9 PHE 153 H -0.04 0.04 -0.55 -0.55 8.34 7.25 2ghfA9 PHE 153 HA 0.06 0.12 0.27 -0.75 4.62 4.31 2ghfA9 PHE 153 HB2 0.04 0.02 0.04 -0.04 3.15 3.20 2ghfA9 PHE 153 HB3 0.03 -0.01 0.01 -0.04 3.06 3.04 2ghfA9 PHE 153 HD2 0.02 0.04 0.05 -0.04 7.28 7.35 2ghfA9 PHE 153 HE2 0.01 0.01 -0.03 -0.04 7.38 7.33 2ghfA9 PHE 153 HZ 0.02 0.05 -0.01 -0.04 7.32 7.34