============================================================================= 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 -8.254 6.981 -28.994 -99.200 -91.000 HIS 4 0.900 -8.804 1.613 -25.486 -99.200 -91.000 HIS 5 0.900 -14.327 5.593 -30.704 -99.200 -91.000 HIS 6 0.900 -17.682 4.935 -24.302 -99.200 -91.000 HIS 7 0.900 -8.139 7.396 -21.783 -99.200 -91.000 HIS 8 0.900 -14.975 2.929 -19.963 -99.200 -91.000 TYR 19 0.840 -0.268 3.120 6.008 -99.200 -91.000 TYR 23 0.840 -2.707 -8.149 -0.080 -99.200 -91.000 PHE 26 1.000 -13.194 -2.893 1.851 -99.200 -91.000 PHE 34 1.000 -1.814 -2.196 4.990 -99.200 -91.000 PHE 36 1.000 -8.674 -6.012 13.063 -99.200 -91.000 HIS 37 0.900 -7.546 -3.628 5.683 -99.200 -91.000 HIS 42 0.900 -7.215 -8.099 2.646 -99.200 -91.000 TYR 51 0.840 7.895 -1.425 -7.226 -99.200 -91.000 PHE 58 1.000 1.190 1.680 1.009 -99.200 -91.000 TYR 63 0.840 3.871 2.342 -12.122 -99.200 -91.000 HIS 69 0.900 4.326 5.790 1.391 -99.200 -91.000 TYR 73 0.840 0.481 8.061 1.270 -99.200 -91.000 HIS 74 0.900 6.848 7.330 4.843 -99.200 -91.000 PHE 80 1.000 9.923 5.498 -1.283 -99.200 -91.000 PHE 93 1.000 10.207 -6.450 -8.180 -99.200 -91.000 PHE 102 1.000 10.643 11.076 8.348 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ghfA13 MET -8 HA 0.05 -0.09 0.19 -0.75 4.52 3.92 2ghfA13 MET -8 HB2 0.03 0.00 0.01 -0.04 2.15 2.16 2ghfA13 MET -8 HB3 0.10 -0.01 0.03 -0.04 2.03 2.11 2ghfA13 MET -8 HG2 0.11 0.01 -0.12 -0.04 2.63 2.59 2ghfA13 MET -8 HG3 0.40 -0.06 -0.44 -0.04 2.56 2.42 2ghfA13 MET -8 HE3 -0.03 0.00 -0.02 -0.04 2.10 2.01 2ghfA13 ALA -7 H 0.05 0.16 0.04 -0.55 8.40 8.11 2ghfA13 ALA -7 HA -0.00 0.18 0.95 -0.75 4.34 4.72 2ghfA13 ALA -7 HB3 -0.01 0.00 0.08 -0.04 1.41 1.44 2ghfA13 HIS -6 H -0.32 0.40 0.13 -0.55 8.41 8.08 2ghfA13 HIS -6 HA -0.25 0.11 0.51 -0.75 4.63 4.24 2ghfA13 HIS -6 HB2 -0.06 0.10 -0.42 -0.04 3.26 2.84 2ghfA13 HIS -6 HB3 -0.12 0.01 -0.29 -0.04 3.20 2.76 2ghfA13 HIS -6 HD2 -0.06 0.05 0.06 -0.04 6.97 6.96 2ghfA13 HIS -6 HE1 -0.07 0.04 -0.02 -0.04 7.75 7.66 2ghfA13 HIS -5 H -0.85 0.20 0.07 -0.55 8.41 7.29 2ghfA13 HIS -5 HA -0.16 0.12 0.90 -0.75 4.63 4.74 2ghfA13 HIS -5 HB2 -0.13 0.09 0.24 -0.04 3.26 3.42 2ghfA13 HIS -5 HB3 -0.02 -0.21 0.18 -0.04 3.20 3.11 2ghfA13 HIS -5 HD2 -0.05 0.03 0.01 -0.04 6.97 6.92 2ghfA13 HIS -5 HE1 -0.05 0.04 0.00 -0.04 7.75 7.71 2ghfA13 HIS -4 H -0.15 0.32 0.15 -0.55 8.41 8.19 2ghfA13 HIS -4 HA 0.08 0.13 0.32 -0.75 4.63 4.41 2ghfA13 HIS -4 HB2 -0.19 -0.04 0.06 -0.04 3.26 3.06 2ghfA13 HIS -4 HB3 -0.14 0.04 0.04 -0.04 3.20 3.10 2ghfA13 HIS -4 HD2 0.05 -0.02 -0.17 -0.04 6.97 6.78 2ghfA13 HIS -4 HE1 0.02 0.14 0.09 -0.04 7.75 7.95 2ghfA13 HIS -3 H 0.09 -0.09 -0.16 -0.55 8.41 7.70 2ghfA13 HIS -3 HA -0.02 0.25 0.78 -0.75 4.63 4.89 2ghfA13 HIS -3 HB2 -0.46 -0.13 0.02 -0.04 3.26 2.64 2ghfA13 HIS -3 HB3 -0.42 0.07 -0.05 -0.04 3.20 2.76 2ghfA13 HIS -3 HD2 0.06 -0.06 0.04 -0.04 6.97 6.96 2ghfA13 HIS -3 HE1 0.05 0.02 -0.03 -0.04 7.75 7.76 2ghfA13 HIS -2 H 0.05 -0.17 -0.15 -0.55 8.41 7.59 2ghfA13 HIS -2 HA -0.07 -0.10 0.37 -0.75 4.63 4.07 2ghfA13 HIS -2 HB2 0.05 0.19 -0.07 -0.04 3.26 3.39 2ghfA13 HIS -2 HB3 0.01 0.25 0.10 -0.04 3.20 3.52 2ghfA13 HIS -2 HD2 0.02 -0.04 0.06 -0.04 6.97 6.96 2ghfA13 HIS -2 HE1 0.01 0.03 0.03 -0.04 7.75 7.78 2ghfA13 HIS -1 H -0.18 0.06 0.03 -0.55 8.41 7.77 2ghfA13 HIS -1 HA -0.09 0.24 0.44 -0.75 4.63 4.46 2ghfA13 HIS -1 HB2 -0.15 -0.03 0.08 -0.04 3.26 3.12 2ghfA13 HIS -1 HB3 -0.11 0.02 0.16 -0.04 3.20 3.24 2ghfA13 HIS -1 HD2 -0.04 0.06 -0.08 -0.04 6.97 6.87 2ghfA13 HIS -1 HE1 -0.28 0.01 -0.02 -0.04 7.75 7.42 2ghfA13 ASN 60 H -0.59 0.07 -0.90 -0.55 8.53 6.57 2ghfA13 ASN 60 HA -0.19 0.06 0.65 -0.75 4.76 4.52 2ghfA13 ASN 60 HB2 -0.40 -0.05 0.05 -0.04 2.88 2.45 2ghfA13 ASN 60 HB3 -1.08 0.05 0.11 -0.04 2.79 1.83 2ghfA13 ASN 60 HD21 0.15 0.01 -0.01 -0.04 7.03 7.13 2ghfA13 ASN 60 HD22 0.04 -0.01 -0.07 -0.04 7.74 7.66 2ghfA13 GLN 61 H -0.09 0.26 0.29 -0.55 8.47 8.38 2ghfA13 GLN 61 HA -0.04 0.24 0.87 -0.75 4.36 4.67 2ghfA13 GLN 61 HB2 -0.04 0.02 0.02 -0.04 2.15 2.11 2ghfA13 GLN 61 HB3 -0.03 -0.09 0.13 -0.04 2.02 1.99 2ghfA13 GLN 61 HG2 -0.01 0.12 -0.21 -0.04 2.40 2.26 2ghfA13 GLN 61 HG3 -0.03 0.08 -0.56 -0.04 2.39 1.85 2ghfA13 GLN 61 HE21 0.04 0.08 -0.07 -0.04 6.97 6.98 2ghfA13 GLN 61 HE22 0.03 -0.02 -0.04 -0.04 7.69 7.63 2ghfA13 GLN 62 H -0.03 0.26 0.15 -0.55 8.47 8.31 2ghfA13 GLN 62 HA -0.06 0.20 0.86 -0.75 4.36 4.60 2ghfA13 GLN 62 HB2 -0.03 0.11 0.04 -0.04 2.15 2.22 2ghfA13 GLN 62 HB3 -0.05 -0.08 0.14 -0.04 2.02 1.99 2ghfA13 GLN 62 HG2 -0.07 0.00 -0.03 -0.04 2.40 2.26 2ghfA13 GLN 62 HG3 -0.03 0.01 -0.11 -0.04 2.39 2.22 2ghfA13 GLN 62 HE21 -0.05 -0.01 -0.03 -0.04 6.97 6.84 2ghfA13 GLN 62 HE22 -0.03 0.02 -0.02 -0.04 7.69 7.61 2ghfA13 ASN 63 H -0.04 -0.03 -0.17 -0.55 8.53 7.74 2ghfA13 ASN 63 HA -0.03 0.08 0.26 -0.75 4.76 4.31 2ghfA13 ASN 63 HB2 -0.04 0.21 -0.05 -0.04 2.88 2.95 2ghfA13 ASN 63 HB3 -0.04 -0.16 0.24 -0.04 2.79 2.79 2ghfA13 ASN 63 HD21 -0.05 -0.02 0.04 -0.04 7.03 6.96 2ghfA13 ASN 63 HD22 -0.05 0.04 -0.01 -0.04 7.74 7.68 2ghfA13 LYS 64 H -0.03 0.15 0.15 -0.55 8.42 8.13 2ghfA13 LYS 64 HA -0.02 0.11 0.49 -0.75 4.32 4.14 2ghfA13 LYS 64 HB2 -0.02 0.01 0.12 -0.04 1.87 1.94 2ghfA13 LYS 64 HB3 -0.03 -0.04 0.11 -0.04 1.79 1.80 2ghfA13 LYS 64 HG2 -0.03 -0.09 0.10 -0.04 1.46 1.39 2ghfA13 LYS 64 HG3 -0.02 0.25 -0.15 -0.04 1.46 1.50 2ghfA13 LYS 64 HD2 -0.04 -0.03 0.04 -0.04 1.69 1.62 2ghfA13 LYS 64 HD3 -0.04 0.06 0.07 -0.04 1.68 1.72 2ghfA13 LYS 64 HE2 -0.01 -0.00 0.04 -0.04 2.99 2.98 2ghfA13 LYS 64 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 2ghfA13 LYS 65 H -0.02 0.06 -0.60 -0.55 8.42 7.30 2ghfA13 LYS 65 HA -0.02 0.07 0.20 -0.75 4.32 3.82 2ghfA13 LYS 65 HB2 -0.01 0.06 -0.49 -0.04 1.87 1.39 2ghfA13 LYS 65 HB3 0.01 0.10 0.08 -0.04 1.79 1.93 2ghfA13 LYS 65 HG2 -0.03 -0.00 -0.04 -0.04 1.46 1.35 2ghfA13 LYS 65 HG3 -0.01 0.03 -0.03 -0.04 1.46 1.42 2ghfA13 LYS 65 HD2 0.01 0.03 0.08 -0.04 1.69 1.76 2ghfA13 LYS 65 HD3 -0.02 0.01 0.05 -0.04 1.68 1.67 2ghfA13 LYS 65 HE2 -0.05 -0.15 -0.03 -0.04 2.99 2.71 2ghfA13 LYS 65 HE3 -0.06 0.01 0.01 -0.04 2.99 2.91 2ghfA13 VAL 66 H 0.03 0.18 0.09 -0.55 8.24 7.98 2ghfA13 VAL 66 HA 0.06 0.17 0.94 -0.75 4.13 4.54 2ghfA13 VAL 66 HB 0.06 -0.11 -0.03 -0.04 2.12 2.00 2ghfA13 VAL 66 HG13 0.11 0.02 -0.04 -0.04 0.97 1.02 2ghfA13 VAL 66 HG23 0.14 0.01 -0.05 -0.04 0.95 1.02 2ghfA13 GLU 67 H 0.04 0.07 -0.03 -0.55 8.60 8.13 2ghfA13 GLU 67 HA -0.01 0.26 0.78 -0.75 4.29 4.57 2ghfA13 GLU 67 HB2 -0.04 -0.22 0.15 -0.04 2.09 1.94 2ghfA13 GLU 67 HB3 -0.05 0.07 0.03 -0.04 1.99 1.99 2ghfA13 GLU 67 HG2 -0.01 0.10 -0.13 -0.04 2.34 2.26 2ghfA13 GLU 67 HG3 -0.00 0.01 -0.13 -0.04 2.34 2.17 2ghfA13 GLY 68 H -0.12 0.04 0.07 -0.55 8.43 7.87 2ghfA13 GLY 68 HA2 -0.84 0.27 0.72 -0.51 4.01 3.65 2ghfA13 GLY 68 HA3 -0.35 0.05 0.28 -0.51 4.01 3.48 2ghfA13 GLY 69 H -0.11 -0.08 -0.04 -0.55 8.43 7.65 2ghfA13 GLY 69 HA2 -0.58 0.33 0.92 -0.51 4.01 4.17 2ghfA13 GLY 69 HA3 -0.26 -0.09 -0.09 -0.51 4.01 3.07 2ghfA13 TYR 70 H -0.33 0.59 -0.18 -0.55 8.29 7.83 2ghfA13 TYR 70 HA -0.92 0.09 0.81 -0.75 4.56 3.78 2ghfA13 TYR 70 HB2 -0.62 0.02 0.16 -0.04 3.06 2.58 2ghfA13 TYR 70 HB3 -1.23 0.02 -0.03 -0.04 2.98 1.70 2ghfA13 TYR 70 HD2 -0.72 0.02 -0.20 -0.04 7.15 6.22 2ghfA13 TYR 70 HE2 -0.01 -0.07 -0.16 -0.04 6.85 6.56 2ghfA13 GLU 71 H 0.08 0.19 0.10 -0.55 8.60 8.42 2ghfA13 GLU 71 HA 0.23 0.16 0.74 -0.75 4.29 4.66 2ghfA13 GLU 71 HB2 0.11 -0.03 -0.01 -0.04 2.09 2.13 2ghfA13 GLU 71 HB3 0.23 -0.10 0.05 -0.04 1.99 2.13 2ghfA13 GLU 71 HG2 0.10 0.36 -0.14 -0.04 2.34 2.63 2ghfA13 GLU 71 HG3 0.07 0.01 0.00 -0.04 2.34 2.38 2ghfA13 CYS 72 H 0.30 0.28 0.09 -0.55 8.50 8.62 2ghfA13 CYS 72 HA 0.18 0.25 0.81 -0.75 4.58 5.08 2ghfA13 CYS 72 HB2 0.04 0.05 0.13 -0.04 2.97 3.15 2ghfA13 CYS 72 HB3 -0.47 -0.16 0.07 -0.04 2.97 2.37 2ghfA13 LYS 73 H -0.44 0.38 0.07 -0.55 8.42 7.87 2ghfA13 LYS 73 HA -0.10 -0.04 0.14 -0.75 4.32 3.57 2ghfA13 LYS 73 HB2 -0.11 0.01 -0.42 -0.04 1.87 1.31 2ghfA13 LYS 73 HB3 -0.42 0.01 -0.11 -0.04 1.79 1.22 2ghfA13 LYS 73 HG2 0.10 -0.05 -0.17 -0.04 1.46 1.30 2ghfA13 LYS 73 HG3 0.15 0.04 -0.29 -0.04 1.46 1.32 2ghfA13 LYS 73 HD2 -0.01 -0.04 0.00 -0.04 1.69 1.60 2ghfA13 LYS 73 HD3 0.02 0.10 -0.02 -0.04 1.68 1.74 2ghfA13 LYS 73 HE2 0.07 -0.04 -0.03 -0.04 2.99 2.94 2ghfA13 LYS 73 HE3 0.06 0.02 -0.03 -0.04 2.99 3.00 2ghfA13 TYR 74 H -0.72 0.02 -0.40 -0.55 8.29 6.64 2ghfA13 TYR 74 HA -0.06 0.24 0.77 -0.75 4.56 4.76 2ghfA13 TYR 74 HB2 -0.26 0.06 0.04 -0.04 3.06 2.86 2ghfA13 TYR 74 HB3 -0.07 0.03 -0.07 -0.04 2.98 2.82 2ghfA13 TYR 74 HD2 -0.29 0.03 -0.20 -0.04 7.15 6.65 2ghfA13 TYR 74 HE2 0.06 0.03 -0.08 -0.04 6.85 6.81 2ghfA13 CYS 75 H -0.09 0.33 -0.29 -0.55 8.50 7.90 2ghfA13 CYS 75 HA -0.01 0.09 0.32 -0.75 4.58 4.22 2ghfA13 CYS 75 HB2 0.32 -0.07 0.14 -0.04 2.97 3.31 2ghfA13 CYS 75 HB3 -0.00 0.27 -0.05 -0.04 2.97 3.15 2ghfA13 THR 76 H -0.18 0.20 0.10 -0.55 8.28 7.85 2ghfA13 THR 76 HA -0.04 0.19 0.66 -0.75 4.39 4.45 2ghfA13 THR 76 HB -0.27 0.02 0.07 -0.04 4.32 4.10 2ghfA13 THR 76 HG23 -0.09 -0.00 0.11 -0.04 1.22 1.20 2ghfA13 PHE 77 H -0.02 -0.01 -0.38 -0.55 8.34 7.38 2ghfA13 PHE 77 HA -0.01 0.08 0.66 -0.75 4.62 4.59 2ghfA13 PHE 77 HB2 -0.09 -0.00 0.10 -0.04 3.15 3.12 2ghfA13 PHE 77 HB3 -0.24 0.06 -0.02 -0.04 3.06 2.81 2ghfA13 PHE 77 HD2 0.02 0.02 0.02 -0.04 7.28 7.30 2ghfA13 PHE 77 HE2 0.01 0.03 0.00 -0.04 7.38 7.38 2ghfA13 PHE 77 HZ 0.00 0.02 -0.00 -0.04 7.32 7.30 2ghfA13 GLN 78 H 0.12 0.22 0.25 -0.55 8.47 8.51 2ghfA13 GLN 78 HA 0.25 0.43 0.97 -0.75 4.36 5.26 2ghfA13 GLN 78 HB2 0.10 -0.03 -0.17 -0.04 2.15 2.01 2ghfA13 GLN 78 HB3 0.06 0.04 0.04 -0.04 2.02 2.12 2ghfA13 GLN 78 HG2 0.00 -0.02 -0.51 -0.04 2.40 1.83 2ghfA13 GLN 78 HG3 0.01 0.01 -0.74 -0.04 2.39 1.63 2ghfA13 GLN 78 HE21 -0.01 0.03 -0.82 -0.04 6.97 6.13 2ghfA13 GLN 78 HE22 0.07 -0.07 -0.14 -0.04 7.69 7.51 2ghfA13 THR 79 H 0.23 0.62 0.20 -0.55 8.28 8.77 2ghfA13 THR 79 HA 0.05 0.21 0.70 -0.75 4.39 4.60 2ghfA13 THR 79 HB 0.14 0.13 -0.14 -0.04 4.32 4.41 2ghfA13 THR 79 HG23 0.45 0.04 -0.15 -0.04 1.22 1.52 2ghfA13 PRO 80 HA -0.67 0.06 0.72 -0.51 4.44 4.04 2ghfA13 PRO 80 HB2 -0.16 0.06 0.09 -0.04 2.28 2.23 2ghfA13 PRO 80 HB3 -0.27 0.32 0.09 -0.04 2.02 2.12 2ghfA13 PRO 80 HG2 -0.05 0.03 0.02 -0.04 2.03 1.99 2ghfA13 PRO 80 HG3 -0.10 0.08 -0.01 -0.04 2.03 1.96 2ghfA13 PRO 80 HD2 -0.01 0.15 0.22 -0.04 3.68 4.00 2ghfA13 PRO 80 HD3 -0.08 0.09 -0.03 -0.04 3.65 3.59 2ghfA13 ASP 81 H 0.08 0.04 -0.40 -0.55 8.40 7.58 2ghfA13 ASP 81 HA 0.14 0.21 0.81 -0.75 4.63 5.04 2ghfA13 ASP 81 HB2 0.15 -0.02 0.16 -0.04 2.71 2.97 2ghfA13 ASP 81 HB3 0.13 -0.08 0.08 -0.04 2.70 2.79 2ghfA13 LEU 82 H 0.31 0.34 0.17 -0.55 8.37 8.64 2ghfA13 LEU 82 HA 0.31 0.13 0.39 -0.75 4.35 4.42 2ghfA13 LEU 82 HB2 0.21 0.08 0.18 -0.04 1.64 2.07 2ghfA13 LEU 82 HB3 0.14 -0.03 0.08 -0.04 1.64 1.80 2ghfA13 LEU 82 HG 0.03 0.06 0.06 -0.04 1.64 1.75 2ghfA13 LEU 82 HD13 0.15 -0.01 0.02 -0.04 0.93 1.05 2ghfA13 LEU 82 HD23 -0.51 0.10 0.06 -0.04 0.89 0.49 2ghfA13 ASN 83 H 0.17 0.10 -0.15 -0.55 8.53 8.10 2ghfA13 ASN 83 HA 0.13 0.13 0.35 -0.75 4.76 4.61 2ghfA13 ASN 83 HB2 0.08 0.05 0.10 -0.04 2.88 3.07 2ghfA13 ASN 83 HB3 0.10 -0.08 0.08 -0.04 2.79 2.85 2ghfA13 ASN 83 HD21 -0.08 0.04 -0.05 -0.04 7.03 6.90 2ghfA13 ASN 83 HD22 0.01 -0.01 -0.03 -0.04 7.74 7.67 2ghfA13 MET 84 H 0.21 0.07 -0.32 -0.55 8.47 7.88 2ghfA13 MET 84 HA 0.36 0.07 0.25 -0.75 4.52 4.44 2ghfA13 MET 84 HB2 0.25 0.06 0.06 -0.04 2.15 2.47 2ghfA13 MET 84 HB3 0.26 0.03 0.03 -0.04 2.03 2.31 2ghfA13 MET 84 HG2 0.14 -0.11 0.05 -0.04 2.63 2.66 2ghfA13 MET 84 HG3 0.12 0.03 0.03 -0.04 2.56 2.70 2ghfA13 MET 84 HE3 0.21 0.01 -0.00 -0.04 2.10 2.28 2ghfA13 PHE 85 H 0.40 0.46 -0.29 -0.55 8.34 8.36 2ghfA13 PHE 85 HA 0.30 0.05 0.49 -0.75 4.62 4.70 2ghfA13 PHE 85 HB2 0.37 0.05 0.11 -0.04 3.15 3.64 2ghfA13 PHE 85 HB3 0.18 0.07 0.26 -0.04 3.06 3.52 2ghfA13 PHE 85 HD2 0.16 0.08 0.00 -0.04 7.28 7.48 2ghfA13 PHE 85 HE2 0.12 0.15 -0.12 -0.04 7.38 7.48 2ghfA13 PHE 85 HZ 0.11 -0.24 0.08 -0.04 7.32 7.23 2ghfA13 THR 86 H 0.22 0.79 0.06 -0.55 8.28 8.80 2ghfA13 THR 86 HA -0.36 0.06 0.28 -0.75 4.39 3.62 2ghfA13 THR 86 HB 0.12 0.05 0.12 -0.04 4.32 4.57 2ghfA13 THR 86 HG23 0.11 0.07 0.03 -0.04 1.22 1.40 2ghfA13 PHE 87 H 0.17 0.45 -0.27 -0.55 8.34 8.14 2ghfA13 PHE 87 HA -0.05 0.06 0.49 -0.75 4.62 4.36 2ghfA13 PHE 87 HB2 0.01 -0.02 0.07 -0.04 3.15 3.17 2ghfA13 PHE 87 HB3 0.04 0.00 0.15 -0.04 3.06 3.22 2ghfA13 PHE 87 HD2 0.01 -0.01 -0.01 -0.04 7.28 7.23 2ghfA13 PHE 87 HE2 -0.01 -0.00 -0.05 -0.04 7.38 7.28 2ghfA13 PHE 87 HZ -0.01 -0.00 -0.05 -0.04 7.32 7.22 2ghfA13 HIS 88 H -0.01 0.69 -0.06 -0.55 8.41 8.49 2ghfA13 HIS 88 HA -0.67 0.04 0.42 -0.75 4.63 3.66 2ghfA13 HIS 88 HB2 -0.26 -0.07 0.09 -0.04 3.26 2.99 2ghfA13 HIS 88 HB3 -0.12 0.06 0.15 -0.04 3.20 3.24 2ghfA13 HIS 88 HD2 -0.03 -0.07 -0.20 -0.04 6.97 6.63 2ghfA13 HIS 88 HE1 0.37 -0.01 0.02 -0.04 7.75 8.09 2ghfA13 VAL 89 H -0.62 0.42 -0.40 -0.55 8.24 7.10 2ghfA13 VAL 89 HA -0.69 -0.02 0.50 -0.75 4.13 3.18 2ghfA13 VAL 89 HB -0.41 0.05 0.17 -0.04 2.12 1.89 2ghfA13 VAL 89 HG13 0.04 0.01 -0.10 -0.04 0.97 0.88 2ghfA13 VAL 89 HG23 -0.72 0.04 0.02 -0.04 0.95 0.25 2ghfA13 ASP 90 H -0.23 0.67 -0.08 -0.55 8.40 8.22 2ghfA13 ASP 90 HA -0.11 -0.00 0.17 -0.75 4.63 3.93 2ghfA13 ASP 90 HB2 -0.05 0.05 0.17 -0.04 2.71 2.84 2ghfA13 ASP 90 HB3 -0.05 0.04 0.15 -0.04 2.70 2.80 2ghfA13 SER 91 H -0.33 0.31 -0.62 -0.55 8.46 7.27 2ghfA13 SER 91 HA -0.15 0.05 0.56 -0.75 4.49 4.19 2ghfA13 SER 91 HB2 -0.51 -0.02 0.05 -0.04 3.95 3.43 2ghfA13 SER 91 HB3 -0.49 0.01 0.14 -0.04 3.93 3.54 2ghfA13 GLU 92 H -0.40 0.52 -0.05 -0.55 8.60 8.13 2ghfA13 GLU 92 HA -0.12 0.08 0.53 -0.75 4.29 4.03 2ghfA13 GLU 92 HB2 -0.56 0.06 0.12 -0.04 2.09 1.67 2ghfA13 GLU 92 HB3 -0.02 -0.09 0.06 -0.04 1.99 1.91 2ghfA13 GLU 92 HG2 -0.27 0.07 0.11 -0.04 2.34 2.21 2ghfA13 GLU 92 HG3 -0.14 -0.10 0.03 -0.04 2.34 2.09 2ghfA13 HIS 93 H -0.47 0.55 0.05 -0.55 8.41 8.00 2ghfA13 HIS 93 HA -0.08 0.16 0.80 -0.75 4.63 4.76 2ghfA13 HIS 93 HB2 -0.20 -0.07 0.09 -0.04 3.26 3.04 2ghfA13 HIS 93 HB3 -0.02 0.02 -0.01 -0.04 3.20 3.13 2ghfA13 HIS 93 HD2 0.25 -0.04 0.02 -0.04 6.97 7.15 2ghfA13 HIS 93 HE1 0.32 -0.06 -0.08 -0.04 7.75 7.88 2ghfA13 PRO 94 HA -0.08 0.01 0.25 -0.51 4.44 4.11 2ghfA13 PRO 94 HB2 -0.05 -0.06 0.02 -0.04 2.28 2.15 2ghfA13 PRO 94 HB3 -0.07 0.28 0.13 -0.04 2.02 2.32 2ghfA13 PRO 94 HG2 -0.05 -0.14 0.09 -0.04 2.03 1.89 2ghfA13 PRO 94 HG3 -0.06 0.10 0.01 -0.04 2.03 2.04 2ghfA13 PRO 94 HD2 -0.05 0.12 -0.12 -0.04 3.68 3.60 2ghfA13 PRO 94 HD3 -0.10 0.19 -0.60 -0.04 3.65 3.11 2ghfA13 ASN 95 H -0.06 0.17 0.00 -0.55 8.53 8.09 2ghfA13 ASN 95 HA -0.08 0.20 0.97 -0.75 4.76 5.11 2ghfA13 ASN 95 HB2 -0.04 0.00 0.03 -0.04 2.88 2.83 2ghfA13 ASN 95 HB3 -0.05 -0.03 0.12 -0.04 2.79 2.79 2ghfA13 ASN 95 HD21 -0.04 0.05 0.06 -0.04 7.03 7.07 2ghfA13 ASN 95 HD22 -0.03 -0.01 -0.01 -0.04 7.74 7.65 2ghfA13 VAL 96 H -0.13 0.36 0.10 -0.55 8.24 8.02 2ghfA13 VAL 96 HA -0.12 0.12 0.56 -0.75 4.13 3.93 2ghfA13 VAL 96 HB -0.33 0.11 -0.33 -0.04 2.12 1.53 2ghfA13 VAL 96 HG13 -0.89 0.01 -0.20 -0.04 0.97 -0.15 2ghfA13 VAL 96 HG23 -0.30 -0.02 -0.15 -0.04 0.95 0.45 2ghfA13 VAL 97 H -0.07 0.20 0.02 -0.55 8.24 7.85 2ghfA13 VAL 97 HA -0.04 0.18 0.93 -0.75 4.13 4.45 2ghfA13 VAL 97 HB -0.03 -0.04 0.09 -0.04 2.12 2.10 2ghfA13 VAL 97 HG13 -0.02 -0.01 -0.07 -0.04 0.97 0.83 2ghfA13 VAL 97 HG23 -0.04 0.07 -0.17 -0.04 0.95 0.77 2ghfA13 LEU 98 H 0.00 0.17 -0.03 -0.55 8.37 7.96 2ghfA13 LEU 98 HA 0.03 0.22 0.75 -0.75 4.35 4.59 2ghfA13 LEU 98 HB2 0.07 0.01 -0.21 -0.04 1.64 1.46 2ghfA13 LEU 98 HB3 0.07 -0.13 -0.06 -0.04 1.64 1.48 2ghfA13 LEU 98 HG 0.15 -0.00 -0.18 -0.04 1.64 1.57 2ghfA13 LEU 98 HD13 0.08 0.05 -0.11 -0.04 0.93 0.91 2ghfA13 LEU 98 HD23 0.15 -0.03 -0.40 -0.04 0.89 0.57 2ghfA13 ASN 99 H 0.04 0.03 0.08 -0.55 8.53 8.14 2ghfA13 ASN 99 HA -0.01 0.30 1.00 -0.75 4.76 5.29 2ghfA13 ASN 99 HB2 0.01 0.03 -0.10 -0.04 2.88 2.78 2ghfA13 ASN 99 HB3 0.03 -0.03 0.04 -0.04 2.79 2.79 2ghfA13 ASN 99 HD21 -0.01 0.02 0.06 -0.04 7.03 7.06 2ghfA13 ASN 99 HD22 -0.01 -0.02 0.04 -0.04 7.74 7.71 2ghfA13 SER 100 H 0.08 -0.00 0.05 -0.55 8.46 8.04 2ghfA13 SER 100 HA 0.26 0.19 0.90 -0.75 4.49 5.09 2ghfA13 SER 100 HB2 0.14 -0.03 0.15 -0.04 3.95 4.17 2ghfA13 SER 100 HB3 0.28 0.00 0.08 -0.04 3.93 4.25 2ghfA13 SER 101 H 0.22 0.27 0.15 -0.55 8.46 8.56 2ghfA13 SER 101 HA 0.18 0.15 0.45 -0.75 4.49 4.52 2ghfA13 SER 101 HB2 0.09 -0.04 -0.16 -0.04 3.95 3.81 2ghfA13 SER 101 HB3 0.07 0.12 0.10 -0.04 3.93 4.18 2ghfA13 TYR 102 H 0.16 0.28 0.17 -0.55 8.29 8.35 2ghfA13 TYR 102 HA 0.02 0.55 1.10 -0.75 4.56 5.47 2ghfA13 TYR 102 HB2 -0.06 -0.07 0.05 -0.04 3.06 2.94 2ghfA13 TYR 102 HB3 -0.15 0.00 -0.04 -0.04 2.98 2.75 2ghfA13 TYR 102 HD2 -0.06 -0.08 -0.30 -0.04 7.15 6.68 2ghfA13 TYR 102 HE2 -0.34 0.01 -0.10 -0.04 6.85 6.38 2ghfA13 VAL 103 H -0.14 0.61 0.37 -0.55 8.24 8.54 2ghfA13 VAL 103 HA -0.35 0.38 1.01 -0.75 4.13 4.41 2ghfA13 VAL 103 HB -0.08 -0.01 -0.32 -0.04 2.12 1.67 2ghfA13 VAL 103 HG13 -0.07 0.01 -0.20 -0.04 0.97 0.67 2ghfA13 VAL 103 HG23 -0.07 -0.00 -0.60 -0.04 0.95 0.24 2ghfA13 CYS 104 H -0.52 0.56 0.24 -0.55 8.50 8.23 2ghfA13 CYS 104 HA -0.10 0.30 1.03 -0.75 4.58 5.06 2ghfA13 CYS 104 HB2 -0.51 0.07 0.19 -0.04 2.97 2.67 2ghfA13 CYS 104 HB3 -0.06 -0.01 0.29 -0.04 2.97 3.15 2ghfA13 VAL 105 H 0.02 0.43 0.19 -0.55 8.24 8.34 2ghfA13 VAL 105 HA 0.00 0.08 0.34 -0.75 4.13 3.80 2ghfA13 VAL 105 HB 0.03 0.06 -0.11 -0.04 2.12 2.06 2ghfA13 VAL 105 HG13 0.00 0.02 0.02 -0.04 0.97 0.98 2ghfA13 VAL 105 HG23 0.03 0.02 -0.23 -0.04 0.95 0.73 2ghfA13 GLU 106 H 0.11 0.09 -0.22 -0.55 8.60 8.04 2ghfA13 GLU 106 HA 0.03 0.11 0.33 -0.75 4.29 4.01 2ghfA13 GLU 106 HB2 0.34 -0.04 0.03 -0.04 2.09 2.38 2ghfA13 GLU 106 HB3 -0.08 0.28 0.08 -0.04 1.99 2.24 2ghfA13 GLU 106 HG2 0.16 -0.06 0.20 -0.04 2.34 2.59 2ghfA13 GLU 106 HG3 -0.01 0.08 0.03 -0.04 2.34 2.40 2ghfA13 CYS 107 H 0.15 0.06 -0.34 -0.55 8.50 7.82 2ghfA13 CYS 107 HA 0.06 0.21 0.70 -0.75 4.58 4.79 2ghfA13 CYS 107 HB2 0.14 -0.06 0.01 -0.04 2.97 3.01 2ghfA13 CYS 107 HB3 -0.28 -0.00 0.02 -0.04 2.97 2.67 2ghfA13 ASN 108 H 0.04 0.12 -0.28 -0.55 8.53 7.87 2ghfA13 ASN 108 HA 0.02 -0.06 0.25 -0.75 4.76 4.21 2ghfA13 ASN 108 HB2 0.05 0.09 0.02 -0.04 2.88 3.00 2ghfA13 ASN 108 HB3 0.08 -0.05 0.19 -0.04 2.79 2.98 2ghfA13 ASN 108 HD21 0.02 -0.07 0.04 -0.04 7.03 6.98 2ghfA13 ASN 108 HD22 0.03 0.02 0.01 -0.04 7.74 7.76 2ghfA13 PHE 109 H -0.02 0.21 0.01 -0.55 8.34 7.99 2ghfA13 PHE 109 HA 0.09 0.22 0.86 -0.75 4.62 5.04 2ghfA13 PHE 109 HB2 -1.13 0.05 -0.03 -0.04 3.15 2.00 2ghfA13 PHE 109 HB3 -0.62 0.02 -0.19 -0.04 3.06 2.23 2ghfA13 PHE 109 HD2 -0.17 0.15 -0.09 -0.04 7.28 7.13 2ghfA13 PHE 109 HE2 -0.31 -0.01 -0.03 -0.04 7.38 6.99 2ghfA13 PHE 109 HZ -0.17 -0.02 -0.10 -0.04 7.32 6.99 2ghfA13 LEU 110 H 0.27 0.22 0.11 -0.55 8.37 8.43 2ghfA13 LEU 110 HA -0.24 0.22 0.91 -0.75 4.35 4.49 2ghfA13 LEU 110 HB2 0.03 0.01 0.10 -0.04 1.64 1.74 2ghfA13 LEU 110 HB3 -0.08 -0.03 -0.13 -0.04 1.64 1.36 2ghfA13 LEU 110 HG 0.02 -0.02 -0.24 -0.04 1.64 1.36 2ghfA13 LEU 110 HD13 0.20 0.01 -0.16 -0.04 0.93 0.95 2ghfA13 LEU 110 HD23 0.00 0.05 -0.41 -0.04 0.89 0.50 2ghfA13 THR 111 H -0.24 0.55 0.34 -0.55 8.28 8.38 2ghfA13 THR 111 HA -0.01 0.29 0.57 -0.75 4.39 4.48 2ghfA13 THR 111 HB 0.11 0.14 -0.13 -0.04 4.32 4.40 2ghfA13 THR 111 HG23 -0.35 0.03 0.01 -0.04 1.22 0.87 2ghfA13 LYS 112 H -0.02 0.24 -0.03 -0.55 8.42 8.06 2ghfA13 LYS 112 HA -0.03 0.20 0.81 -0.75 4.32 4.54 2ghfA13 LYS 112 HB2 -0.03 -0.01 0.22 -0.04 1.87 2.01 2ghfA13 LYS 112 HB3 -0.03 0.20 0.14 -0.04 1.79 2.06 2ghfA13 LYS 112 HG2 -0.02 0.10 0.02 -0.04 1.46 1.52 2ghfA13 LYS 112 HG3 -0.03 -0.06 -0.05 -0.04 1.46 1.27 2ghfA13 LYS 112 HD2 -0.03 -0.05 -0.05 -0.04 1.69 1.52 2ghfA13 LYS 112 HD3 -0.03 0.14 -0.16 -0.04 1.68 1.59 2ghfA13 LYS 112 HE2 -0.04 -0.10 -0.28 -0.04 2.99 2.53 2ghfA13 LYS 112 HE3 -0.02 0.29 -0.26 -0.04 2.99 2.95 2ghfA13 ARG 113 H -0.07 0.17 -0.43 -0.55 8.46 7.59 2ghfA13 ARG 113 HA -0.16 0.21 0.61 -0.75 4.34 4.25 2ghfA13 ARG 113 HB2 -0.26 -0.09 0.10 -0.04 1.90 1.62 2ghfA13 ARG 113 HB3 -0.13 0.23 -0.09 -0.04 1.80 1.77 2ghfA13 ARG 113 HG2 -0.05 0.03 -0.08 -0.04 1.67 1.52 2ghfA13 ARG 113 HG3 -0.10 -0.38 -0.09 -0.04 1.67 1.06 2ghfA13 ARG 113 HD2 -0.03 0.01 -0.09 -0.04 3.22 3.08 2ghfA13 ARG 113 HD3 -0.11 -0.03 -0.02 -0.04 3.22 3.02 2ghfA13 TYR 114 H -0.45 0.28 0.13 -0.55 8.29 7.69 2ghfA13 TYR 114 HA -0.28 0.18 0.59 -0.75 4.56 4.30 2ghfA13 TYR 114 HB2 -0.54 0.04 0.07 -0.04 3.06 2.59 2ghfA13 TYR 114 HB3 -0.50 0.06 0.04 -0.04 2.98 2.54 2ghfA13 TYR 114 HD2 -0.19 0.01 -0.14 -0.04 7.15 6.79 2ghfA13 TYR 114 HE2 -0.09 0.04 -0.02 -0.04 6.85 6.73 2ghfA13 ASP 115 H -0.43 0.07 -0.21 -0.55 8.40 7.27 2ghfA13 ASP 115 HA -0.06 0.13 0.40 -0.75 4.63 4.34 2ghfA13 ASP 115 HB2 -0.15 0.01 0.04 -0.04 2.71 2.57 2ghfA13 ASP 115 HB3 -0.09 0.07 0.02 -0.04 2.70 2.67 2ghfA13 ALA 116 H -0.10 0.18 -0.38 -0.55 8.40 7.55 2ghfA13 ALA 116 HA -0.00 0.10 0.08 -0.75 4.34 3.76 2ghfA13 ALA 116 HB3 0.07 0.05 0.01 -0.04 1.41 1.50 2ghfA13 LEU 117 H -0.11 0.18 -0.58 -0.55 8.37 7.31 2ghfA13 LEU 117 HA -0.27 0.11 0.62 -0.75 4.35 4.05 2ghfA13 LEU 117 HB2 -0.17 0.16 0.01 -0.04 1.64 1.60 2ghfA13 LEU 117 HB3 -0.48 0.00 -0.01 -0.04 1.64 1.12 2ghfA13 LEU 117 HG -0.03 -0.00 -0.16 -0.04 1.64 1.41 2ghfA13 LEU 117 HD13 -0.46 0.01 -0.23 -0.04 0.93 0.21 2ghfA13 LEU 117 HD23 -0.11 -0.03 -0.02 -0.04 0.89 0.69 2ghfA13 SER 118 H -0.07 0.30 -0.14 -0.55 8.46 8.00 2ghfA13 SER 118 HA -0.02 0.07 0.44 -0.75 4.49 4.22 2ghfA13 SER 118 HB2 0.01 0.12 0.28 -0.04 3.95 4.32 2ghfA13 SER 118 HB3 0.04 0.01 -0.03 -0.04 3.93 3.91 2ghfA13 GLU 119 H 0.02 0.66 0.05 -0.55 8.60 8.78 2ghfA13 GLU 119 HA 0.09 0.15 0.66 -0.75 4.29 4.44 2ghfA13 GLU 119 HB2 0.09 0.06 -0.13 -0.04 2.09 2.07 2ghfA13 GLU 119 HB3 0.08 0.03 0.07 -0.04 1.99 2.13 2ghfA13 GLU 119 HG2 0.03 -0.04 -0.02 -0.04 2.34 2.27 2ghfA13 GLU 119 HG3 0.01 0.29 -0.07 -0.04 2.34 2.53 2ghfA13 HIS 120 H 0.09 0.08 -0.75 -0.55 8.41 7.28 2ghfA13 HIS 120 HA -0.19 0.05 0.40 -0.75 4.63 4.13 2ghfA13 HIS 120 HB2 -0.13 0.24 0.38 -0.04 3.26 3.71 2ghfA13 HIS 120 HB3 0.18 0.04 0.14 -0.04 3.20 3.51 2ghfA13 HIS 120 HD2 0.30 0.02 -0.11 -0.04 6.97 7.14 2ghfA13 HIS 120 HE1 -0.08 0.02 -0.06 -0.04 7.75 7.59 2ghfA13 ASN 121 H 0.51 0.29 -0.22 -0.55 8.53 8.56 2ghfA13 ASN 121 HA 0.20 0.12 0.42 -0.75 4.76 4.75 2ghfA13 ASN 121 HB2 0.09 0.18 0.17 -0.04 2.88 3.29 2ghfA13 ASN 121 HB3 0.14 -0.09 0.08 -0.04 2.79 2.88 2ghfA13 ASN 121 HD21 0.07 -0.13 0.05 -0.04 7.03 6.98 2ghfA13 ASN 121 HD22 0.29 -0.00 -0.03 -0.04 7.74 7.95 2ghfA13 LEU 122 H 0.17 0.06 -0.92 -0.55 8.37 7.14 2ghfA13 LEU 122 HA 0.09 0.08 0.69 -0.75 4.35 4.45 2ghfA13 LEU 122 HB2 0.09 -0.04 0.07 -0.04 1.64 1.72 2ghfA13 LEU 122 HB3 0.11 0.05 0.22 -0.04 1.64 1.98 2ghfA13 LEU 122 HG 0.07 0.06 -0.16 -0.04 1.64 1.57 2ghfA13 LEU 122 HD13 0.05 -0.01 -0.03 -0.04 0.93 0.89 2ghfA13 LEU 122 HD23 0.06 -0.03 0.01 -0.04 0.89 0.88 2ghfA13 LYS 123 H 0.14 0.52 0.06 -0.55 8.42 8.59 2ghfA13 LYS 123 HA 0.01 0.19 0.80 -0.75 4.32 4.57 2ghfA13 LYS 123 HB2 -0.11 0.05 -0.03 -0.04 1.87 1.74 2ghfA13 LYS 123 HB3 0.00 -0.03 0.00 -0.04 1.79 1.72 2ghfA13 LYS 123 HG2 0.13 -0.00 0.08 -0.04 1.46 1.63 2ghfA13 LYS 123 HG3 0.40 -0.03 -0.03 -0.04 1.46 1.75 2ghfA13 LYS 123 HD2 0.06 -0.05 -0.02 -0.04 1.69 1.65 2ghfA13 LYS 123 HD3 0.15 -0.11 -0.04 -0.04 1.68 1.63 2ghfA13 LYS 123 HE2 0.14 0.08 0.01 -0.04 2.99 3.18 2ghfA13 LYS 123 HE3 -0.04 -0.05 0.02 -0.04 2.99 2.88 2ghfA13 TYR 124 H 0.21 0.25 0.23 -0.55 8.29 8.43 2ghfA13 TYR 124 HA -0.23 0.09 0.59 -0.75 4.56 4.26 2ghfA13 TYR 124 HB2 -1.08 0.02 0.23 -0.04 3.06 2.19 2ghfA13 TYR 124 HB3 -0.93 -0.03 -0.02 -0.04 2.98 1.96 2ghfA13 TYR 124 HD2 -0.27 -0.02 -0.02 -0.04 7.15 6.80 2ghfA13 TYR 124 HE2 -0.22 0.14 -0.23 -0.04 6.85 6.50 2ghfA13 HIS 125 H -0.07 0.57 0.04 -0.55 8.41 8.40 2ghfA13 HIS 125 HA -0.04 0.25 0.86 -0.75 4.63 4.95 2ghfA13 HIS 125 HB2 0.02 -0.19 0.09 -0.04 3.26 3.14 2ghfA13 HIS 125 HB3 -0.27 0.02 0.16 -0.04 3.20 3.07 2ghfA13 HIS 125 HD2 0.36 -0.17 -0.06 -0.04 6.97 7.06 2ghfA13 HIS 125 HE1 0.16 -0.03 -0.11 -0.04 7.75 7.73 2ghfA13 PRO 126 HA 0.09 0.42 0.45 -0.51 4.44 4.90 2ghfA13 PRO 126 HB2 0.07 -0.07 -0.05 -0.04 2.28 2.19 2ghfA13 PRO 126 HB3 0.06 0.29 -0.04 -0.04 2.02 2.29 2ghfA13 PRO 126 HG2 0.12 -0.06 -0.00 -0.04 2.03 2.05 2ghfA13 PRO 126 HG3 0.06 0.07 -0.05 -0.04 2.03 2.06 2ghfA13 PRO 126 HD2 0.16 0.11 -0.01 -0.04 3.68 3.90 2ghfA13 PRO 126 HD3 0.06 0.16 -0.83 -0.04 3.65 2.99 2ghfA13 GLY 127 H 0.08 0.21 0.15 -0.55 8.43 8.32 2ghfA13 GLY 127 HA2 0.08 -0.00 0.34 -0.51 4.01 3.92 2ghfA13 GLY 127 HA3 0.13 0.13 0.69 -0.51 4.01 4.44 2ghfA13 GLU 128 H 0.06 0.44 0.21 -0.55 8.60 8.77 2ghfA13 GLU 128 HA 0.04 0.13 0.54 -0.75 4.29 4.24 2ghfA13 GLU 128 HB2 0.02 -0.06 0.07 -0.04 2.09 2.08 2ghfA13 GLU 128 HB3 0.04 0.16 -0.13 -0.04 1.99 2.02 2ghfA13 GLU 128 HG2 0.04 0.05 -0.17 -0.04 2.34 2.22 2ghfA13 GLU 128 HG3 0.01 0.01 -0.11 -0.04 2.34 2.21 2ghfA13 GLU 129 H 0.04 0.21 0.03 -0.55 8.60 8.32 2ghfA13 GLU 129 HA 0.07 0.21 0.93 -0.75 4.29 4.75 2ghfA13 GLU 129 HB2 0.07 0.07 -0.15 -0.04 2.09 2.04 2ghfA13 GLU 129 HB3 0.06 -0.01 0.21 -0.04 1.99 2.21 2ghfA13 GLU 129 HG2 0.11 -0.05 -0.11 -0.04 2.34 2.25 2ghfA13 GLU 129 HG3 0.14 0.05 -0.00 -0.04 2.34 2.49 2ghfA13 ASN 130 H -0.02 0.21 -0.14 -0.55 8.53 8.03 2ghfA13 ASN 130 HA 0.06 0.18 0.69 -0.75 4.76 4.95 2ghfA13 ASN 130 HB2 -0.02 -0.12 0.10 -0.04 2.88 2.79 2ghfA13 ASN 130 HB3 0.01 0.04 0.05 -0.04 2.79 2.85 2ghfA13 ASN 130 HD21 0.02 0.01 0.00 -0.04 7.03 7.02 2ghfA13 ASN 130 HD22 0.03 -0.00 0.05 -0.04 7.74 7.78 2ghfA13 PHE 131 H 0.20 0.22 0.08 -0.55 8.34 8.29 2ghfA13 PHE 131 HA 0.03 0.21 1.04 -0.75 4.62 5.15 2ghfA13 PHE 131 HB2 0.05 -0.03 0.06 -0.04 3.15 3.19 2ghfA13 PHE 131 HB3 0.05 0.06 -0.09 -0.04 3.06 3.04 2ghfA13 PHE 131 HD2 0.05 0.02 -0.19 -0.04 7.28 7.13 2ghfA13 PHE 131 HE2 0.11 -0.03 -0.05 -0.04 7.38 7.37 2ghfA13 PHE 131 HZ 0.24 -0.02 -0.00 -0.04 7.32 7.49 2ghfA13 LYS 132 H 0.23 0.87 0.40 -0.55 8.42 9.36 2ghfA13 LYS 132 HA 0.09 0.18 0.85 -0.75 4.32 4.68 2ghfA13 LYS 132 HB2 0.04 0.02 0.06 -0.04 1.87 1.95 2ghfA13 LYS 132 HB3 0.05 -0.00 -0.04 -0.04 1.79 1.76 2ghfA13 LYS 132 HG2 0.08 -0.09 -0.06 -0.04 1.46 1.34 2ghfA13 LYS 132 HG3 0.05 0.04 -0.54 -0.04 1.46 0.97 2ghfA13 LYS 132 HD2 0.02 0.04 -0.09 -0.04 1.69 1.61 2ghfA13 LYS 132 HD3 0.02 0.01 -0.18 -0.04 1.68 1.49 2ghfA13 LYS 132 HE2 0.02 -0.09 -0.15 -0.04 2.99 2.73 2ghfA13 LYS 132 HE3 0.02 0.05 -0.21 -0.04 2.99 2.81 2ghfA13 LEU 133 H 0.05 0.23 0.20 -0.55 8.37 8.30 2ghfA13 LEU 133 HA -0.00 0.33 1.18 -0.75 4.35 5.10 2ghfA13 LEU 133 HB2 -0.01 -0.00 0.01 -0.04 1.64 1.59 2ghfA13 LEU 133 HB3 0.02 0.01 -0.07 -0.04 1.64 1.56 2ghfA13 LEU 133 HG 0.03 0.00 0.07 -0.04 1.64 1.70 2ghfA13 LEU 133 HD13 0.01 0.00 -0.03 -0.04 0.93 0.87 2ghfA13 LEU 133 HD23 0.03 -0.02 0.07 -0.04 0.89 0.94 2ghfA13 THR 134 H -0.02 0.83 0.33 -0.55 8.28 8.87 2ghfA13 THR 134 HA 0.02 0.13 0.66 -0.75 4.39 4.44 2ghfA13 THR 134 HB 0.01 0.08 -0.10 -0.04 4.32 4.27 2ghfA13 THR 134 HG23 -0.00 -0.01 -0.06 -0.04 1.22 1.11 2ghfA13 MET 135 H -0.01 0.22 0.08 -0.55 8.47 8.22 2ghfA13 MET 135 HA -0.15 0.11 1.16 -0.75 4.52 4.88 2ghfA13 MET 135 HB2 -0.22 -0.04 0.01 -0.04 2.15 1.86 2ghfA13 MET 135 HB3 -0.16 0.01 0.21 -0.04 2.03 2.04 2ghfA13 MET 135 HG2 -0.34 -0.03 -0.29 -0.04 2.63 1.93 2ghfA13 MET 135 HG3 -0.81 -0.02 -0.53 -0.04 2.56 1.15 2ghfA13 MET 135 HE3 -0.43 0.01 -0.10 -0.04 2.10 1.54 2ghfA13 VAL 136 H -0.09 0.32 0.10 -0.55 8.24 8.02 2ghfA13 VAL 136 HA -0.08 0.08 0.54 -0.75 4.13 3.91 2ghfA13 VAL 136 HB -0.03 -0.01 -0.03 -0.04 2.12 2.00 2ghfA13 VAL 136 HG13 -0.04 0.04 -0.04 -0.04 0.97 0.88 2ghfA13 VAL 136 HG23 -0.03 -0.02 -0.12 -0.04 0.95 0.73 2ghfA13 LYS 137 H -0.08 0.22 0.01 -0.55 8.42 8.02 2ghfA13 LYS 137 HA -0.03 0.15 0.66 -0.75 4.32 4.34 2ghfA13 LYS 137 HB2 -0.06 -0.02 -0.02 -0.04 1.87 1.74 2ghfA13 LYS 137 HB3 -0.05 0.53 0.50 -0.04 1.79 2.74 2ghfA13 LYS 137 HG2 -0.00 -0.06 0.00 -0.04 1.46 1.36 2ghfA13 LYS 137 HG3 -0.01 0.02 0.00 -0.04 1.46 1.44 2ghfA13 LYS 137 HD2 -0.01 0.04 0.12 -0.04 1.69 1.80 2ghfA13 LYS 137 HD3 -0.02 -0.02 0.02 -0.04 1.68 1.62 2ghfA13 LYS 137 HE2 0.02 -0.06 -0.10 -0.04 2.99 2.81 2ghfA13 LYS 137 HE3 0.03 -0.06 -0.12 -0.04 2.99 2.80 2ghfA13 ARG 138 H -0.02 0.23 0.08 -0.55 8.46 8.20 2ghfA13 ARG 138 HA -0.03 0.18 0.84 -0.75 4.34 4.58 2ghfA13 ARG 138 HB2 -0.01 0.05 0.05 -0.04 1.90 1.94 2ghfA13 ARG 138 HB3 -0.02 0.03 0.06 -0.04 1.80 1.83 2ghfA13 ARG 138 HG2 -0.03 -0.14 -0.26 -0.04 1.67 1.20 2ghfA13 ARG 138 HG3 -0.02 0.06 -0.06 -0.04 1.67 1.61 2ghfA13 ARG 138 HD2 -0.03 0.05 -0.18 -0.04 3.22 3.02 2ghfA13 ARG 138 HD3 -0.03 -0.00 -0.11 -0.04 3.22 3.04 2ghfA13 ASN 139 H -0.02 0.17 0.06 -0.55 8.53 8.20 2ghfA13 ASN 139 HA -0.02 0.03 0.29 -0.75 4.76 4.31 2ghfA13 ASN 139 HB2 -0.01 -0.07 -0.12 -0.04 2.88 2.65 2ghfA13 ASN 139 HB3 -0.01 0.26 0.10 -0.04 2.79 3.10 2ghfA13 ASN 139 HD21 -0.01 -0.05 0.04 -0.04 7.03 6.98 2ghfA13 ASN 139 HD22 -0.01 0.01 0.04 -0.04 7.74 7.74 2ghfA13 ASN 140 H -0.02 -0.02 -0.78 -0.55 8.53 7.16 2ghfA13 ASN 140 HA -0.03 0.23 1.01 -0.75 4.76 5.22 2ghfA13 ASN 140 HB2 -0.00 -0.12 0.06 -0.04 2.88 2.78 2ghfA13 ASN 140 HB3 -0.01 0.08 0.04 -0.04 2.79 2.86 2ghfA13 ASN 140 HD21 0.01 0.02 -0.08 -0.04 7.03 6.93 2ghfA13 ASN 140 HD22 0.01 0.01 -0.06 -0.04 7.74 7.66 2ghfA13 GLN 141 H -0.02 0.34 0.12 -0.55 8.47 8.36 2ghfA13 GLN 141 HA -0.03 0.10 0.61 -0.75 4.36 4.28 2ghfA13 GLN 141 HB2 -0.02 0.34 0.15 -0.04 2.15 2.58 2ghfA13 GLN 141 HB3 -0.02 0.12 -0.10 -0.04 2.02 1.98 2ghfA13 GLN 141 HG2 -0.01 -0.00 -0.75 -0.04 2.40 1.60 2ghfA13 GLN 141 HG3 0.02 -0.21 -0.22 -0.04 2.39 1.93 2ghfA13 GLN 141 HE21 0.00 -0.03 -0.03 -0.04 6.97 6.87 2ghfA13 GLN 141 HE22 0.05 0.07 -0.08 -0.04 7.69 7.69 2ghfA13 THR 142 H -0.06 0.21 0.15 -0.55 8.28 8.04 2ghfA13 THR 142 HA -0.10 0.11 1.00 -0.75 4.39 4.65 2ghfA13 THR 142 HB -0.17 0.02 -0.00 -0.04 4.32 4.13 2ghfA13 THR 142 HG23 -0.08 -0.05 -0.02 -0.04 1.22 1.03 2ghfA13 ILE 143 H -0.13 0.24 0.17 -0.55 8.25 7.98 2ghfA13 ILE 143 HA -0.20 0.21 0.70 -0.75 4.18 4.13 2ghfA13 ILE 143 HB 0.02 0.19 -0.14 -0.04 1.89 1.91 2ghfA13 ILE 143 HG12 0.03 -0.01 -0.26 -0.04 1.49 1.20 2ghfA13 ILE 143 HG13 -0.03 0.08 -0.14 -0.04 1.21 1.08 2ghfA13 ILE 143 HG23 0.04 -0.05 -0.47 -0.04 0.93 0.40 2ghfA13 ILE 143 HD13 -0.04 -0.01 -0.34 -0.04 0.88 0.45 2ghfA13 PHE 144 H 0.10 0.57 0.30 -0.55 8.34 8.75 2ghfA13 PHE 144 HA -0.20 0.02 0.58 -0.75 4.62 4.26 2ghfA13 PHE 144 HB2 -0.79 0.01 0.17 -0.04 3.15 2.49 2ghfA13 PHE 144 HB3 -0.66 0.01 -0.04 -0.04 3.06 2.33 2ghfA13 PHE 144 HD2 -0.04 -0.02 0.01 -0.04 7.28 7.18 2ghfA13 PHE 144 HE2 0.01 0.01 0.03 -0.04 7.38 7.38 2ghfA13 PHE 144 HZ 0.01 0.02 -0.00 -0.04 7.32 7.31 2ghfA13 GLU 145 H -0.10 0.72 0.55 -0.55 8.60 9.23 2ghfA13 GLU 145 HA -0.13 0.11 0.96 -0.75 4.29 4.47 2ghfA13 GLU 145 HB2 -0.04 0.06 0.23 -0.04 2.09 2.29 2ghfA13 GLU 145 HB3 -0.04 -0.10 0.11 -0.04 1.99 1.92 2ghfA13 GLU 145 HG2 -0.06 -0.07 -0.10 -0.04 2.34 2.07 2ghfA13 GLU 145 HG3 -0.07 -0.11 0.18 -0.04 2.34 2.29 2ghfA13 GLN 146 H -0.09 0.73 0.50 -0.55 8.47 9.06 2ghfA13 GLN 146 HA 0.03 0.42 1.26 -0.75 4.36 5.32 2ghfA13 GLN 146 HB2 -0.14 -0.05 -0.04 -0.04 2.15 1.88 2ghfA13 GLN 146 HB3 -0.30 -0.09 0.19 -0.04 2.02 1.78 2ghfA13 GLN 146 HG2 0.04 -0.04 -0.04 -0.04 2.40 2.32 2ghfA13 GLN 146 HG3 0.03 0.12 -0.03 -0.04 2.39 2.47 2ghfA13 GLN 146 HE21 -2.14 0.02 -0.10 -0.04 6.97 4.70 2ghfA13 GLN 146 HE22 -0.49 -0.06 -0.41 -0.04 7.69 6.68 2ghfA13 THR 147 H 0.16 0.35 0.15 -0.55 8.28 8.39 2ghfA13 THR 147 HA 0.17 0.07 0.95 -0.75 4.39 4.83 2ghfA13 THR 147 HB 0.02 0.12 -0.11 -0.04 4.32 4.31 2ghfA13 THR 147 HG23 0.02 -0.01 0.03 -0.04 1.22 1.21 2ghfA13 ILE 148 H -0.11 0.18 0.18 -0.55 8.25 7.94 2ghfA13 ILE 148 HA -0.28 0.36 1.03 -0.75 4.18 4.53 2ghfA13 ILE 148 HB -0.30 -0.07 -0.13 -0.04 1.89 1.35 2ghfA13 ILE 148 HG12 -1.88 0.06 -0.13 -0.04 1.49 -0.49 2ghfA13 ILE 148 HG13 -0.65 -0.15 -0.14 -0.04 1.21 0.23 2ghfA13 ILE 148 HG23 -0.31 0.01 0.12 -0.04 0.93 0.71 2ghfA13 ILE 148 HD13 -0.22 0.09 -0.15 -0.04 0.88 0.55 2ghfA13 ASN 149 H -0.11 0.39 0.22 -0.55 8.53 8.48 2ghfA13 ASN 149 HA -0.03 0.20 0.72 -0.75 4.76 4.90 2ghfA13 ASN 149 HB2 -0.01 0.04 0.16 -0.04 2.88 3.03 2ghfA13 ASN 149 HB3 -0.02 0.01 0.04 -0.04 2.79 2.79 2ghfA13 ASN 149 HD21 -0.00 -0.00 -0.03 -0.04 7.03 6.95 2ghfA13 ASN 149 HD22 -0.00 0.02 0.00 -0.04 7.74 7.72 2ghfA13 ASP 150 H -0.10 -0.08 -0.44 -0.55 8.40 7.23 2ghfA13 ASP 150 HA 0.02 0.26 0.85 -0.75 4.63 5.01 2ghfA13 ASP 150 HB2 -0.00 0.04 -0.42 -0.04 2.71 2.29 2ghfA13 ASP 150 HB3 -0.02 -0.11 0.03 -0.04 2.70 2.56 2ghfA13 LEU 151 H -0.14 0.07 0.07 -0.55 8.37 7.82 2ghfA13 LEU 151 HA -0.45 0.18 0.27 -0.75 4.35 3.59 2ghfA13 LEU 151 HB2 -0.31 -0.09 0.08 -0.04 1.64 1.28 2ghfA13 LEU 151 HB3 -0.38 0.18 0.13 -0.04 1.64 1.52 2ghfA13 LEU 151 HG -0.05 -0.21 -0.01 -0.04 1.64 1.34 2ghfA13 LEU 151 HD13 -0.07 0.07 0.06 -0.04 0.93 0.94 2ghfA13 LEU 151 HD23 0.12 0.04 -0.27 -0.04 0.89 0.73 2ghfA13 THR 152 H -0.16 0.17 -1.29 -0.55 8.28 6.45 2ghfA13 THR 152 HA -0.24 -0.05 0.31 -0.75 4.39 3.66 2ghfA13 THR 152 HB -0.03 0.08 -0.09 -0.04 4.32 4.24 2ghfA13 THR 152 HG23 -0.04 -0.01 0.00 -0.04 1.22 1.13 2ghfA13 PHE 153 H -0.16 0.05 -0.41 -0.55 8.34 7.27 2ghfA13 PHE 153 HA -0.04 0.08 0.19 -0.75 4.62 4.09 2ghfA13 PHE 153 HB2 -0.02 0.02 0.04 -0.04 3.15 3.15 2ghfA13 PHE 153 HB3 -0.03 -0.00 0.03 -0.04 3.06 3.01 2ghfA13 PHE 153 HD2 -0.02 0.05 0.03 -0.04 7.28 7.30 2ghfA13 PHE 153 HE2 0.01 0.00 -0.05 -0.04 7.38 7.30 2ghfA13 PHE 153 HZ 0.02 0.21 -0.02 -0.04 7.32 7.48