============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. HIS 5 0.900 7.122 4.840 -5.463 -99.200 -91.000 PHE 15 1.000 -2.715 0.457 4.319 -99.200 -91.000 TYR 16 0.840 -8.156 -4.232 5.858 -99.200 -91.000 PHE 26 1.000 -0.855 -7.461 1.748 -99.200 -91.000 PHE 72 1.000 -7.974 8.590 -8.945 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bdoA16 GLU 77 HA 0.00 -0.13 0.23 -0.75 4.29 3.64 2bdoA16 GLU 77 HB2 0.00 -0.04 0.07 -0.04 2.09 2.08 2bdoA16 GLU 77 HB3 0.00 0.01 0.05 -0.04 1.99 2.02 2bdoA16 GLU 77 HG2 0.00 0.05 -0.02 -0.04 2.34 2.33 2bdoA16 GLU 77 HG3 0.00 -0.05 0.02 -0.04 2.34 2.27 2bdoA16 ILE 78 H 0.00 0.02 0.07 -0.55 8.25 7.80 2bdoA16 ILE 78 HA 0.01 0.16 0.55 -0.75 4.18 4.14 2bdoA16 ILE 78 HB 0.01 -0.27 0.19 -0.04 1.89 1.78 2bdoA16 ILE 78 HG12 0.01 0.04 0.04 -0.04 1.49 1.54 2bdoA16 ILE 78 HG13 0.01 0.03 -0.07 -0.04 1.21 1.14 2bdoA16 ILE 78 HG23 0.01 0.03 0.03 -0.04 0.93 0.96 2bdoA16 ILE 78 HD13 0.01 -0.01 -0.07 -0.04 0.88 0.77 2bdoA16 SER 79 H 0.01 -0.03 0.20 -0.55 8.46 8.10 2bdoA16 SER 79 HA 0.01 0.24 0.91 -0.75 4.49 4.90 2bdoA16 SER 79 HB2 0.03 0.11 0.01 -0.04 3.95 4.05 2bdoA16 SER 79 HB3 0.01 0.04 0.03 -0.04 3.93 3.98 2bdoA16 GLY 80 H 0.02 -0.17 0.13 -0.55 8.43 7.86 2bdoA16 GLY 80 HA2 0.04 -0.16 0.19 -0.51 4.01 3.57 2bdoA16 GLY 80 HA3 0.03 0.06 0.34 -0.51 4.01 3.94 2bdoA16 HIS 81 H 0.08 0.38 0.13 -0.55 8.41 8.46 2bdoA16 HIS 81 HA -0.00 0.10 0.49 -0.75 4.63 4.46 2bdoA16 HIS 81 HB2 -0.00 0.26 0.17 -0.04 3.26 3.65 2bdoA16 HIS 81 HB3 -0.00 -0.19 -0.15 -0.04 3.20 2.82 2bdoA16 HIS 81 HD2 -0.00 -0.02 0.03 -0.04 6.97 6.93 2bdoA16 HIS 81 HE1 -0.01 -0.12 -0.18 -0.04 7.75 7.39 2bdoA16 ILE 82 H -0.11 0.22 0.17 -0.55 8.25 7.97 2bdoA16 ILE 82 HA 0.02 0.02 0.91 -0.75 4.18 4.38 2bdoA16 ILE 82 HB -0.07 0.04 0.07 -0.04 1.89 1.90 2bdoA16 ILE 82 HG12 -0.00 -0.07 -0.02 -0.04 1.49 1.35 2bdoA16 ILE 82 HG13 -0.02 0.05 0.02 -0.04 1.21 1.22 2bdoA16 ILE 82 HG23 -0.04 0.01 -0.19 -0.04 0.93 0.67 2bdoA16 ILE 82 HD13 -0.02 0.02 -0.04 -0.04 0.88 0.80 2bdoA16 VAL 83 H 0.00 0.40 0.20 -0.55 8.24 8.29 2bdoA16 VAL 83 HA -0.06 0.19 0.92 -0.75 4.13 4.43 2bdoA16 VAL 83 HB 0.00 -0.22 0.20 -0.04 2.12 2.06 2bdoA16 VAL 83 HG13 0.03 0.00 -0.09 -0.04 0.97 0.87 2bdoA16 VAL 83 HG23 0.21 0.03 -0.07 -0.04 0.95 1.08 2bdoA16 ARG 84 H -0.05 0.27 0.09 -0.55 8.46 8.22 2bdoA16 ARG 84 HA -0.04 0.17 0.56 -0.75 4.34 4.27 2bdoA16 ARG 84 HB2 -0.01 0.06 0.04 -0.04 1.90 1.95 2bdoA16 ARG 84 HB3 0.01 -0.07 -0.12 -0.04 1.80 1.58 2bdoA16 ARG 84 HG2 -0.01 0.07 -0.33 -0.04 1.67 1.37 2bdoA16 ARG 84 HG3 -0.03 -0.07 -0.45 -0.04 1.67 1.07 2bdoA16 ARG 84 HD2 0.00 0.04 -0.09 -0.04 3.22 3.13 2bdoA16 ARG 84 HD3 -0.02 0.02 -0.14 -0.04 3.22 3.04 2bdoA16 SER 85 H -0.06 0.94 0.36 -0.55 8.46 9.15 2bdoA16 SER 85 HA -0.08 0.03 0.35 -0.75 4.49 4.03 2bdoA16 SER 85 HB2 -0.06 0.06 0.21 -0.04 3.95 4.12 2bdoA16 SER 85 HB3 -0.06 0.16 -0.06 -0.04 3.93 3.93 2bdoA16 PRO 86 HA -0.42 0.05 0.43 -0.51 4.44 3.98 2bdoA16 PRO 86 HB2 -0.22 -0.03 0.08 -0.04 2.28 2.07 2bdoA16 PRO 86 HB3 -0.20 0.03 0.11 -0.04 2.02 1.93 2bdoA16 PRO 86 HG2 -0.09 -0.01 0.09 -0.04 2.03 1.98 2bdoA16 PRO 86 HG3 -0.08 0.08 0.15 -0.04 2.03 2.13 2bdoA16 PRO 86 HD2 -0.11 0.03 0.18 -0.04 3.68 3.74 2bdoA16 PRO 86 HD3 -0.08 0.18 0.14 -0.04 3.65 3.85 2bdoA16 MET 87 H -0.24 0.10 -0.10 -0.55 8.47 7.69 2bdoA16 MET 87 HA -0.40 0.20 0.88 -0.75 4.52 4.45 2bdoA16 MET 87 HB2 -0.18 0.01 -0.06 -0.04 2.15 1.87 2bdoA16 MET 87 HB3 -0.12 -0.03 -0.02 -0.04 2.03 1.82 2bdoA16 MET 87 HG2 -0.05 0.27 0.03 -0.04 2.63 2.83 2bdoA16 MET 87 HG3 -0.05 -0.02 0.11 -0.04 2.56 2.55 2bdoA16 MET 87 HE3 -0.02 0.00 -0.01 -0.04 2.10 2.03 2bdoA16 VAL 88 H -0.05 0.09 0.10 -0.55 8.24 7.84 2bdoA16 VAL 88 HA -0.02 0.19 0.24 -0.75 4.13 3.79 2bdoA16 VAL 88 HB 0.01 -0.05 0.13 -0.04 2.12 2.16 2bdoA16 VAL 88 HG13 0.01 0.10 0.05 -0.04 0.97 1.09 2bdoA16 VAL 88 HG23 0.05 -0.03 0.12 -0.04 0.95 1.05 2bdoA16 GLY 89 H -0.00 0.59 0.20 -0.55 8.43 8.67 2bdoA16 GLY 89 HA2 0.01 0.05 0.39 -0.51 4.01 3.95 2bdoA16 GLY 89 HA3 0.00 -0.04 0.42 -0.51 4.01 3.88 2bdoA16 THR 90 H 0.02 0.36 0.07 -0.55 8.28 8.18 2bdoA16 THR 90 HA -0.04 -0.01 0.67 -0.75 4.39 4.25 2bdoA16 THR 90 HB 0.05 -0.04 -0.01 -0.04 4.32 4.28 2bdoA16 THR 90 HG23 -0.19 0.02 -0.22 -0.04 1.22 0.79 2bdoA16 PHE 91 H 0.05 0.31 0.13 -0.55 8.34 8.27 2bdoA16 PHE 91 HA -0.08 0.08 0.41 -0.75 4.62 4.28 2bdoA16 PHE 91 HB2 -0.08 -0.03 0.03 -0.04 3.15 3.02 2bdoA16 PHE 91 HB3 -0.12 0.18 -0.10 -0.04 3.06 2.98 2bdoA16 PHE 91 HD2 -0.07 0.05 -0.40 -0.04 7.28 6.82 2bdoA16 PHE 91 HE2 -0.02 -0.10 -0.04 -0.04 7.38 7.18 2bdoA16 PHE 91 HZ 0.02 0.01 -0.09 -0.04 7.32 7.22 2bdoA16 TYR 92 H -0.98 0.28 0.19 -0.55 8.29 7.23 2bdoA16 TYR 92 HA -0.57 -0.04 0.55 -0.75 4.56 3.75 2bdoA16 TYR 92 HB2 -0.17 0.15 -0.20 -0.04 3.06 2.80 2bdoA16 TYR 92 HB3 -0.09 -0.13 -0.10 -0.04 2.98 2.62 2bdoA16 TYR 92 HD2 -0.09 -0.06 -0.07 -0.04 7.15 6.89 2bdoA16 TYR 92 HE2 -0.03 0.02 -0.02 -0.04 6.85 6.78 2bdoA16 ARG 93 H 0.07 0.01 0.13 -0.55 8.46 8.13 2bdoA16 ARG 93 HA 0.15 0.25 0.87 -0.75 4.34 4.86 2bdoA16 ARG 93 HB2 0.05 0.05 -0.02 -0.04 1.90 1.94 2bdoA16 ARG 93 HB3 0.11 0.08 -0.02 -0.04 1.80 1.94 2bdoA16 ARG 93 HG2 -0.41 -0.15 -0.68 -0.04 1.67 0.40 2bdoA16 ARG 93 HG3 0.00 0.04 -0.06 -0.04 1.67 1.61 2bdoA16 ARG 93 HD2 0.23 0.07 -0.10 -0.04 3.22 3.39 2bdoA16 ARG 93 HD3 0.45 -0.06 -0.10 -0.04 3.22 3.48 2bdoA16 THR 94 H 0.05 -0.00 0.11 -0.55 8.28 7.89 2bdoA16 THR 94 HA -0.09 0.15 0.95 -0.75 4.39 4.65 2bdoA16 THR 94 HB -0.05 0.09 0.06 -0.04 4.32 4.37 2bdoA16 THR 94 HG23 -0.02 0.01 -0.08 -0.04 1.22 1.09 2bdoA16 PRO 95 HA -0.19 0.01 0.36 -0.51 4.44 4.11 2bdoA16 PRO 95 HB2 -0.09 0.13 -0.19 -0.04 2.28 2.09 2bdoA16 PRO 95 HB3 0.07 -0.04 -0.03 -0.04 2.02 1.98 2bdoA16 PRO 95 HG2 -0.31 0.11 -0.15 -0.04 2.03 1.64 2bdoA16 PRO 95 HG3 -0.66 0.06 -0.06 -0.04 2.03 1.33 2bdoA16 PRO 95 HD2 -0.34 0.02 0.16 -0.04 3.68 3.49 2bdoA16 PRO 95 HD3 -0.12 0.12 -0.25 -0.04 3.65 3.35 2bdoA16 SER 96 H -0.20 0.12 0.19 -0.55 8.46 8.03 2bdoA16 SER 96 HA -0.09 0.05 0.36 -0.75 4.49 4.05 2bdoA16 SER 96 HB2 -0.07 0.02 0.00 -0.04 3.95 3.86 2bdoA16 SER 96 HB3 -0.09 0.03 0.15 -0.04 3.93 3.97 2bdoA16 PRO 97 HA -0.05 0.05 0.33 -0.51 4.44 4.25 2bdoA16 PRO 97 HB2 -0.04 0.06 0.15 -0.04 2.28 2.41 2bdoA16 PRO 97 HB3 -0.04 0.02 0.08 -0.04 2.02 2.04 2bdoA16 PRO 97 HG2 -0.05 0.02 -0.11 -0.04 2.03 1.85 2bdoA16 PRO 97 HG3 -0.04 0.02 -0.00 -0.04 2.03 1.97 2bdoA16 PRO 97 HD2 -0.10 -0.11 -0.23 -0.04 3.68 3.20 2bdoA16 PRO 97 HD3 -0.07 0.12 0.05 -0.04 3.65 3.71 2bdoA16 ASP 98 H -0.06 0.60 0.58 -0.55 8.40 8.97 2bdoA16 ASP 98 HA -0.07 -0.00 0.31 -0.75 4.63 4.12 2bdoA16 ASP 98 HB2 -0.06 -0.06 -0.41 -0.04 2.71 2.14 2bdoA16 ASP 98 HB3 -0.08 0.02 0.40 -0.04 2.70 3.00 2bdoA16 ALA 99 H -0.09 0.20 -0.04 -0.55 8.40 7.92 2bdoA16 ALA 99 HA -0.21 -0.05 0.30 -0.75 4.34 3.63 2bdoA16 ALA 99 HB3 -0.10 -0.07 -0.40 -0.04 1.41 0.80 2bdoA16 LYS 100 H -0.26 0.24 0.28 -0.55 8.42 8.13 2bdoA16 LYS 100 HA -0.09 0.13 0.62 -0.75 4.32 4.22 2bdoA16 LYS 100 HB2 -0.09 -0.01 0.18 -0.04 1.87 1.90 2bdoA16 LYS 100 HB3 -0.12 0.07 0.09 -0.04 1.79 1.80 2bdoA16 LYS 100 HG2 -0.31 -0.07 -0.18 -0.04 1.46 0.86 2bdoA16 LYS 100 HG3 -0.13 -0.00 -0.01 -0.04 1.46 1.28 2bdoA16 LYS 100 HD2 -0.12 -0.02 0.04 -0.04 1.69 1.55 2bdoA16 LYS 100 HD3 -0.23 0.15 0.09 -0.04 1.68 1.65 2bdoA16 LYS 100 HE2 -0.35 -0.06 -0.07 -0.04 2.99 2.46 2bdoA16 LYS 100 HE3 -0.10 -0.01 -0.03 -0.04 2.99 2.81 2bdoA16 ALA 101 H -0.13 -0.00 -0.72 -0.55 8.40 7.00 2bdoA16 ALA 101 HA -0.03 -0.08 0.30 -0.75 4.34 3.78 2bdoA16 ALA 101 HB3 -0.01 0.02 0.05 -0.04 1.41 1.42 2bdoA16 PHE 102 H 0.02 0.94 0.32 -0.55 8.34 9.06 2bdoA16 PHE 102 HA 0.01 0.03 0.25 -0.75 4.62 4.16 2bdoA16 PHE 102 HB2 -0.00 -0.05 0.27 -0.04 3.15 3.33 2bdoA16 PHE 102 HB3 0.04 0.14 0.26 -0.04 3.06 3.46 2bdoA16 PHE 102 HD2 -0.01 -0.01 -0.22 -0.04 7.28 6.99 2bdoA16 PHE 102 HE2 -0.02 -0.02 -0.13 -0.04 7.38 7.18 2bdoA16 PHE 102 HZ -0.01 0.02 -0.08 -0.04 7.32 7.21 2bdoA16 ILE 103 H 0.31 0.33 0.15 -0.55 8.25 8.50 2bdoA16 ILE 103 HA 0.10 0.10 0.44 -0.75 4.18 4.07 2bdoA16 ILE 103 HB 0.09 -0.09 0.25 -0.04 1.89 2.10 2bdoA16 ILE 103 HG12 0.12 0.10 0.25 -0.04 1.49 1.92 2bdoA16 ILE 103 HG13 0.07 0.11 0.22 -0.04 1.21 1.56 2bdoA16 ILE 103 HG23 0.05 -0.01 -0.07 -0.04 0.93 0.86 2bdoA16 ILE 103 HD13 0.15 -0.02 -0.05 -0.04 0.88 0.91 2bdoA16 GLU 104 H 0.10 0.71 0.34 -0.55 8.60 9.21 2bdoA16 GLU 104 HA 0.13 -0.06 0.27 -0.75 4.29 3.88 2bdoA16 GLU 104 HB2 0.07 0.17 0.11 -0.04 2.09 2.39 2bdoA16 GLU 104 HB3 0.06 0.11 0.01 -0.04 1.99 2.14 2bdoA16 GLU 104 HG2 0.10 -0.12 0.06 -0.04 2.34 2.33 2bdoA16 GLU 104 HG3 0.09 -0.03 -0.05 -0.04 2.34 2.31 2bdoA16 VAL 105 H 0.08 0.03 0.11 -0.55 8.24 7.91 2bdoA16 VAL 105 HA 0.04 0.03 0.30 -0.75 4.13 3.75 2bdoA16 VAL 105 HB 0.04 0.01 0.07 -0.04 2.12 2.20 2bdoA16 VAL 105 HG13 0.02 -0.01 -0.09 -0.04 0.97 0.85 2bdoA16 VAL 105 HG23 0.04 -0.02 0.09 -0.04 0.95 1.02 2bdoA16 GLY 106 H 0.02 0.28 -0.01 -0.55 8.43 8.17 2bdoA16 GLY 106 HA2 0.02 0.13 0.37 -0.51 4.01 4.02 2bdoA16 GLY 106 HA3 0.02 -0.01 0.40 -0.51 4.01 3.90 2bdoA16 GLN 107 H 0.03 0.09 -0.68 -0.55 8.47 7.36 2bdoA16 GLN 107 HA 0.02 0.11 0.60 -0.75 4.36 4.35 2bdoA16 GLN 107 HB2 0.04 -0.01 -0.10 -0.04 2.15 2.04 2bdoA16 GLN 107 HB3 0.04 0.16 -0.11 -0.04 2.02 2.07 2bdoA16 GLN 107 HG2 0.03 0.17 -0.06 -0.04 2.40 2.49 2bdoA16 GLN 107 HG3 0.03 -0.09 0.14 -0.04 2.39 2.42 2bdoA16 GLN 107 HE21 0.04 0.10 0.05 -0.04 6.97 7.12 2bdoA16 GLN 107 HE22 0.06 0.04 -0.06 -0.04 7.69 7.69 2bdoA16 LYS 108 H 0.02 0.15 0.16 -0.55 8.42 8.19 2bdoA16 LYS 108 HA 0.01 0.18 0.88 -0.75 4.32 4.64 2bdoA16 LYS 108 HB2 0.00 0.01 0.02 -0.04 1.87 1.86 2bdoA16 LYS 108 HB3 0.01 0.05 0.10 -0.04 1.79 1.90 2bdoA16 LYS 108 HG2 0.01 -0.02 0.18 -0.04 1.46 1.59 2bdoA16 LYS 108 HG3 0.01 -0.00 0.04 -0.04 1.46 1.47 2bdoA16 LYS 108 HD2 0.01 0.07 0.02 -0.04 1.69 1.75 2bdoA16 LYS 108 HD3 0.01 -0.03 0.14 -0.04 1.68 1.76 2bdoA16 LYS 108 HE2 0.01 0.00 0.04 -0.04 2.99 3.00 2bdoA16 LYS 108 HE3 0.01 -0.02 0.03 -0.04 2.99 2.97 2bdoA16 VAL 109 H -0.00 0.41 0.09 -0.55 8.24 8.19 2bdoA16 VAL 109 HA 0.00 0.14 0.43 -0.75 4.13 3.95 2bdoA16 VAL 109 HB -0.01 -0.03 0.04 -0.04 2.12 2.08 2bdoA16 VAL 109 HG13 0.03 0.08 0.06 -0.04 0.97 1.10 2bdoA16 VAL 109 HG23 0.01 -0.02 -0.36 -0.04 0.95 0.54 2bdoA16 ASN 110 H -0.02 0.32 0.10 -0.55 8.53 8.39 2bdoA16 ASN 110 HA -0.06 -0.17 0.21 -0.75 4.76 4.00 2bdoA16 ASN 110 HB2 -0.02 0.03 -0.49 -0.04 2.88 2.37 2bdoA16 ASN 110 HB3 -0.02 0.07 0.04 -0.04 2.79 2.85 2bdoA16 ASN 110 HD21 -0.02 -0.14 0.09 -0.04 7.03 6.92 2bdoA16 ASN 110 HD22 -0.02 0.08 0.07 -0.04 7.74 7.83 2bdoA16 VAL 111 H -0.03 0.21 0.06 -0.55 8.24 7.93 2bdoA16 VAL 111 HA -0.03 -0.09 0.31 -0.75 4.13 3.57 2bdoA16 VAL 111 HB -0.01 0.02 0.04 -0.04 2.12 2.13 2bdoA16 VAL 111 HG13 -0.00 0.05 -0.00 -0.04 0.97 0.97 2bdoA16 VAL 111 HG23 -0.02 0.02 -0.05 -0.04 0.95 0.87 2bdoA16 GLY 112 H -0.01 0.26 0.40 -0.55 8.43 8.54 2bdoA16 GLY 112 HA2 0.00 -0.03 0.24 -0.51 4.01 3.71 2bdoA16 GLY 112 HA3 0.00 0.07 0.48 -0.51 4.01 4.06 2bdoA16 ASP 113 H -0.00 0.64 -0.19 -0.55 8.40 8.29 2bdoA16 ASP 113 HA 0.02 0.12 0.84 -0.75 4.63 4.85 2bdoA16 ASP 113 HB2 -0.00 0.11 0.06 -0.04 2.71 2.83 2bdoA16 ASP 113 HB3 0.01 0.07 0.12 -0.04 2.70 2.86 2bdoA16 THR 114 H 0.04 0.18 0.11 -0.55 8.28 8.07 2bdoA16 THR 114 HA 0.05 -0.00 0.36 -0.75 4.39 4.04 2bdoA16 THR 114 HB 0.20 0.04 -0.11 -0.04 4.32 4.40 2bdoA16 THR 114 HG23 0.17 0.01 -0.04 -0.04 1.22 1.32 2bdoA16 LEU 115 H -0.01 0.65 0.37 -0.55 8.37 8.84 2bdoA16 LEU 115 HA 0.01 0.21 1.02 -0.75 4.35 4.83 2bdoA16 LEU 115 HB2 -0.02 -0.18 -0.27 -0.04 1.64 1.13 2bdoA16 LEU 115 HB3 -0.08 -0.08 0.09 -0.04 1.64 1.52 2bdoA16 LEU 115 HG -0.01 0.05 -0.12 -0.04 1.64 1.52 2bdoA16 LEU 115 HD13 0.01 -0.01 -0.07 -0.04 0.93 0.81 2bdoA16 LEU 115 HD23 -0.02 -0.02 -0.10 -0.04 0.89 0.71 2bdoA16 CYS 116 H -0.29 0.27 0.25 -0.55 8.50 8.18 2bdoA16 CYS 116 HA -3.29 0.03 0.36 -0.75 4.58 0.93 2bdoA16 CYS 116 HB2 -0.76 0.02 0.12 -0.04 2.97 2.31 2bdoA16 CYS 116 HB3 -0.40 0.27 -0.12 -0.04 2.97 2.68 2bdoA16 ILE 117 H -0.60 0.14 0.04 -0.55 8.25 7.28 2bdoA16 ILE 117 HA -0.05 0.05 0.21 -0.75 4.18 3.64 2bdoA16 ILE 117 HB 0.14 0.05 -0.01 -0.04 1.89 2.02 2bdoA16 ILE 117 HG12 0.11 0.03 -0.04 -0.04 1.49 1.54 2bdoA16 ILE 117 HG13 0.21 -0.01 -0.09 -0.04 1.21 1.29 2bdoA16 ILE 117 HG23 0.06 -0.03 -0.19 -0.04 0.93 0.73 2bdoA16 ILE 117 HD13 0.28 0.03 -0.05 -0.04 0.88 1.10 2bdoA16 VAL 118 H 0.00 0.02 -0.17 -0.55 8.24 7.54 2bdoA16 VAL 118 HA 0.03 0.27 0.59 -0.75 4.13 4.28 2bdoA16 VAL 118 HB 0.00 -0.20 0.05 -0.04 2.12 1.93 2bdoA16 VAL 118 HG13 -0.00 0.00 -0.10 -0.04 0.97 0.82 2bdoA16 VAL 118 HG23 -0.02 0.01 0.03 -0.04 0.95 0.93 2bdoA16 GLU 119 H 0.04 -0.12 -0.01 -0.55 8.60 7.97 2bdoA16 GLU 119 HA 0.04 -0.35 0.41 -0.75 4.29 3.64 2bdoA16 GLU 119 HB2 0.08 -0.03 -0.01 -0.04 2.09 2.10 2bdoA16 GLU 119 HB3 0.17 0.32 -0.23 -0.04 1.99 2.20 2bdoA16 GLU 119 HG2 0.06 -0.21 0.10 -0.04 2.34 2.25 2bdoA16 GLU 119 HG3 0.05 0.02 0.05 -0.04 2.34 2.42 2bdoA16 ALA 120 H 0.02 -0.05 -0.21 -0.55 8.40 7.61 2bdoA16 ALA 120 HA 0.02 0.15 0.48 -0.75 4.34 4.23 2bdoA16 ALA 120 HB3 0.00 0.05 0.06 -0.04 1.41 1.48 2bdoA16 MET 121 H 0.02 -0.37 -0.37 -0.55 8.47 7.20 2bdoA16 MET 121 HA 0.02 0.16 0.24 -0.75 4.52 4.18 2bdoA16 MET 121 HB2 0.01 0.03 0.15 -0.04 2.15 2.30 2bdoA16 MET 121 HB3 0.01 0.37 0.13 -0.04 2.03 2.50 2bdoA16 MET 121 HG2 0.01 -0.23 -0.30 -0.04 2.63 2.07 2bdoA16 MET 121 HG3 0.01 0.04 -0.04 -0.04 2.56 2.53 2bdoA16 MET 121 HE3 0.01 -0.01 -0.07 -0.04 2.10 1.99 2bdoA16 LYS 122 H 0.03 0.12 0.00 -0.55 8.42 8.02 2bdoA16 LYS 122 HA 0.02 0.01 0.32 -0.75 4.32 3.91 2bdoA16 LYS 122 HB2 0.01 0.28 -0.28 -0.04 1.87 1.84 2bdoA16 LYS 122 HB3 0.01 0.03 0.27 -0.04 1.79 2.06 2bdoA16 LYS 122 HG2 0.01 -0.00 -0.10 -0.04 1.46 1.33 2bdoA16 LYS 122 HG3 0.01 0.05 -0.01 -0.04 1.46 1.47 2bdoA16 LYS 122 HD2 0.00 0.04 0.01 -0.04 1.69 1.71 2bdoA16 LYS 122 HD3 0.01 -0.02 0.05 -0.04 1.68 1.68 2bdoA16 LYS 122 HE2 0.01 -0.05 0.03 -0.04 2.99 2.93 2bdoA16 LYS 122 HE3 0.02 -0.09 0.05 -0.04 2.99 2.93 2bdoA16 MET 123 H 0.02 -0.27 -0.10 -0.55 8.47 7.57 2bdoA16 MET 123 HA 0.01 0.37 0.77 -0.75 4.52 4.91 2bdoA16 MET 123 HB2 0.01 0.19 -0.10 -0.04 2.15 2.20 2bdoA16 MET 123 HB3 0.01 -0.25 -0.02 -0.04 2.03 1.73 2bdoA16 MET 123 HG2 0.01 -0.07 -0.29 -0.04 2.63 2.24 2bdoA16 MET 123 HG3 0.01 0.12 0.00 -0.04 2.56 2.65 2bdoA16 MET 123 HE3 0.00 -0.06 -0.03 -0.04 2.10 1.97 2bdoA16 MET 124 H 0.02 -0.14 0.06 -0.55 8.47 7.86 2bdoA16 MET 124 HA 0.03 -0.09 0.31 -0.75 4.52 4.03 2bdoA16 MET 124 HB2 0.02 0.21 0.15 -0.04 2.15 2.49 2bdoA16 MET 124 HB3 0.04 0.01 0.12 -0.04 2.03 2.15 2bdoA16 MET 124 HG2 0.01 -0.15 -0.75 -0.04 2.63 1.71 2bdoA16 MET 124 HG3 0.01 0.13 -0.19 -0.04 2.56 2.47 2bdoA16 MET 124 HE3 0.01 0.02 -0.09 -0.04 2.10 1.99 2bdoA16 ASN 125 H 0.01 -0.15 -0.20 -0.55 8.53 7.65 2bdoA16 ASN 125 HA 0.00 0.27 0.40 -0.75 4.76 4.68 2bdoA16 ASN 125 HB2 -0.00 0.11 0.01 -0.04 2.88 2.96 2bdoA16 ASN 125 HB3 -0.00 -0.19 0.14 -0.04 2.79 2.69 2bdoA16 ASN 125 HD21 -0.02 -0.01 -0.01 -0.04 7.03 6.95 2bdoA16 ASN 125 HD22 -0.03 0.03 -0.03 -0.04 7.74 7.67 2bdoA16 GLN 126 H 0.02 0.66 0.29 -0.55 8.47 8.90 2bdoA16 GLN 126 HA -0.07 0.24 0.47 -0.75 4.36 4.24 2bdoA16 GLN 126 HB2 0.03 -0.04 -0.20 -0.04 2.15 1.89 2bdoA16 GLN 126 HB3 0.08 -0.05 -0.04 -0.04 2.02 1.97 2bdoA16 GLN 126 HG2 0.04 0.06 0.18 -0.04 2.40 2.64 2bdoA16 GLN 126 HG3 0.05 -0.01 -0.01 -0.04 2.39 2.38 2bdoA16 GLN 126 HE21 0.05 0.08 0.08 -0.04 6.97 7.14 2bdoA16 GLN 126 HE22 0.06 0.02 0.01 -0.04 7.69 7.74 2bdoA16 ILE 127 H -0.08 0.45 0.32 -0.55 8.25 8.39 2bdoA16 ILE 127 HA -0.02 0.13 0.46 -0.75 4.18 3.99 2bdoA16 ILE 127 HB -0.04 -0.06 0.03 -0.04 1.89 1.78 2bdoA16 ILE 127 HG12 -0.04 0.13 0.12 -0.04 1.49 1.66 2bdoA16 ILE 127 HG13 -0.04 -0.01 0.01 -0.04 1.21 1.13 2bdoA16 ILE 127 HG23 -0.01 -0.02 -0.07 -0.04 0.93 0.79 2bdoA16 ILE 127 HD13 -0.03 0.00 -0.08 -0.04 0.88 0.73 2bdoA16 GLU 128 H -0.00 0.21 0.04 -0.55 8.60 8.30 2bdoA16 GLU 128 HA 0.01 0.01 0.75 -0.75 4.29 4.31 2bdoA16 GLU 128 HB2 0.02 0.05 -0.43 -0.04 2.09 1.68 2bdoA16 GLU 128 HB3 0.02 0.05 -0.19 -0.04 1.99 1.82 2bdoA16 GLU 128 HG2 0.01 -0.06 0.09 -0.04 2.34 2.33 2bdoA16 GLU 128 HG3 0.01 -0.02 -0.25 -0.04 2.34 2.03 2bdoA16 ALA 129 H 0.00 0.46 -0.13 -0.55 8.40 8.19 2bdoA16 ALA 129 HA -0.01 -0.08 0.27 -0.75 4.34 3.76 2bdoA16 ALA 129 HB3 -0.04 0.01 0.10 -0.04 1.41 1.44 2bdoA16 ASP 130 H 0.00 0.16 0.14 -0.55 8.40 8.15 2bdoA16 ASP 130 HA -0.01 -0.13 0.94 -0.75 4.63 4.68 2bdoA16 ASP 130 HB2 0.01 0.01 0.23 -0.04 2.71 2.93 2bdoA16 ASP 130 HB3 0.01 0.10 0.14 -0.04 2.70 2.91 2bdoA16 LYS 131 H -0.10 0.06 -0.70 -0.55 8.42 7.13 2bdoA16 LYS 131 HA -0.07 0.01 0.26 -0.75 4.32 3.77 2bdoA16 LYS 131 HB2 0.04 0.05 -0.45 -0.04 1.87 1.47 2bdoA16 LYS 131 HB3 -0.04 0.00 0.14 -0.04 1.79 1.84 2bdoA16 LYS 131 HG2 -0.00 -0.03 0.10 -0.04 1.46 1.49 2bdoA16 LYS 131 HG3 0.02 0.12 0.22 -0.04 1.46 1.78 2bdoA16 LYS 131 HD2 0.18 -0.03 0.03 -0.04 1.69 1.83 2bdoA16 LYS 131 HD3 0.07 0.01 0.02 -0.04 1.68 1.74 2bdoA16 LYS 131 HE2 0.04 -0.01 0.03 -0.04 2.99 3.01 2bdoA16 LYS 131 HE3 0.04 0.03 0.06 -0.04 2.99 3.09 2bdoA16 SER 132 H -0.11 -0.08 -0.16 -0.55 8.46 7.56 2bdoA16 SER 132 HA -0.25 0.25 0.76 -0.75 4.49 4.50 2bdoA16 SER 132 HB2 -0.12 -0.01 -0.25 -0.04 3.95 3.52 2bdoA16 SER 132 HB3 -0.06 0.05 -0.78 -0.04 3.93 3.09 2bdoA16 GLY 133 H -0.05 -0.04 -0.08 -0.55 8.43 7.71 2bdoA16 GLY 133 HA2 -0.02 0.16 0.59 -0.51 4.01 4.23 2bdoA16 GLY 133 HA3 -0.02 0.06 0.49 -0.51 4.01 4.02 2bdoA16 THR 134 H -0.02 0.03 -0.02 -0.55 8.28 7.74 2bdoA16 THR 134 HA 0.00 0.26 0.74 -0.75 4.39 4.64 2bdoA16 THR 134 HB 0.00 0.08 0.08 -0.04 4.32 4.45 2bdoA16 THR 134 HG23 0.01 0.01 -0.06 -0.04 1.22 1.13 2bdoA16 VAL 135 H 0.01 0.28 0.06 -0.55 8.24 8.04 2bdoA16 VAL 135 HA 0.01 -0.06 0.39 -0.75 4.13 3.72 2bdoA16 VAL 135 HB 0.02 0.04 0.09 -0.04 2.12 2.23 2bdoA16 VAL 135 HG13 0.02 -0.01 -0.20 -0.04 0.97 0.74 2bdoA16 VAL 135 HG23 0.02 0.02 -0.09 -0.04 0.95 0.85 2bdoA16 LYS 136 H 0.01 0.62 0.53 -0.55 8.42 9.02 2bdoA16 LYS 136 HA 0.01 0.15 0.70 -0.75 4.32 4.43 2bdoA16 LYS 136 HB2 0.01 -0.03 -0.03 -0.04 1.87 1.78 2bdoA16 LYS 136 HB3 0.01 -0.02 -0.01 -0.04 1.79 1.73 2bdoA16 LYS 136 HG2 0.01 0.04 0.03 -0.04 1.46 1.50 2bdoA16 LYS 136 HG3 0.01 -0.04 -0.06 -0.04 1.46 1.33 2bdoA16 LYS 136 HD2 0.01 0.03 0.13 -0.04 1.69 1.82 2bdoA16 LYS 136 HD3 0.01 -0.01 0.01 -0.04 1.68 1.65 2bdoA16 LYS 136 HE2 0.00 -0.02 -0.09 -0.04 2.99 2.84 2bdoA16 LYS 136 HE3 0.00 0.02 -0.35 -0.04 2.99 2.62 2bdoA16 ALA 137 H 0.00 0.31 0.27 -0.55 8.40 8.45 2bdoA16 ALA 137 HA 0.01 0.00 0.38 -0.75 4.34 3.99 2bdoA16 ALA 137 HB3 0.00 0.07 0.03 -0.04 1.41 1.47 2bdoA16 ILE 138 H -0.00 0.19 0.20 -0.55 8.25 8.09 2bdoA16 ILE 138 HA -0.10 0.13 0.92 -0.75 4.18 4.38 2bdoA16 ILE 138 HB -0.01 -0.05 0.11 -0.04 1.89 1.89 2bdoA16 ILE 138 HG12 -0.12 0.13 0.28 -0.04 1.49 1.74 2bdoA16 ILE 138 HG13 0.01 -0.11 -0.12 -0.04 1.21 0.94 2bdoA16 ILE 138 HG23 -0.43 0.06 0.02 -0.04 0.93 0.53 2bdoA16 ILE 138 HD13 -0.05 -0.01 0.02 -0.04 0.88 0.79 2bdoA16 LEU 139 H -0.16 0.30 0.20 -0.55 8.37 8.16 2bdoA16 LEU 139 HA -0.05 0.22 0.91 -0.75 4.35 4.67 2bdoA16 LEU 139 HB2 -0.08 0.08 0.08 -0.04 1.64 1.68 2bdoA16 LEU 139 HB3 -0.05 0.03 0.03 -0.04 1.64 1.61 2bdoA16 LEU 139 HG -0.03 0.01 -0.07 -0.04 1.64 1.51 2bdoA16 LEU 139 HD13 -0.03 0.06 -0.23 -0.04 0.93 0.69 2bdoA16 LEU 139 HD23 -0.05 -0.03 -0.19 -0.04 0.89 0.58 2bdoA16 VAL 140 H -0.25 0.12 0.18 -0.55 8.24 7.74 2bdoA16 VAL 140 HA -0.10 0.08 0.30 -0.75 4.13 3.65 2bdoA16 VAL 140 HB -0.76 -0.09 0.06 -0.04 2.12 1.30 2bdoA16 VAL 140 HG13 0.00 -0.00 -0.29 -0.04 0.97 0.64 2bdoA16 VAL 140 HG23 -0.22 0.06 -0.29 -0.04 0.95 0.46 2bdoA16 GLU 141 H -0.15 -0.07 -0.28 -0.55 8.60 7.55 2bdoA16 GLU 141 HA 0.13 -0.11 0.24 -0.75 4.29 3.80 2bdoA16 GLU 141 HB2 0.03 0.21 0.48 -0.04 2.09 2.78 2bdoA16 GLU 141 HB3 0.05 -0.05 0.03 -0.04 1.99 1.98 2bdoA16 GLU 141 HG2 0.01 -0.10 -0.14 -0.04 2.34 2.08 2bdoA16 GLU 141 HG3 -0.01 -0.10 -0.92 -0.04 2.34 1.27 2bdoA16 SER 142 H 0.45 0.01 -0.01 -0.55 8.46 8.36 2bdoA16 SER 142 HA -0.13 0.04 -0.03 -0.75 4.49 3.62 2bdoA16 SER 142 HB2 -0.33 -0.17 -0.04 -0.04 3.95 3.36 2bdoA16 SER 142 HB3 0.07 0.01 0.03 -0.04 3.93 4.00 2bdoA16 GLY 143 H -0.70 0.25 0.14 -0.55 8.43 7.58 2bdoA16 GLY 143 HA2 -0.33 -0.03 0.34 -0.51 4.01 3.48 2bdoA16 GLY 143 HA3 -0.05 0.04 0.41 -0.51 4.01 3.90 2bdoA16 GLN 144 H -0.11 0.05 -0.58 -0.55 8.47 7.28 2bdoA16 GLN 144 HA -0.04 0.17 0.95 -0.75 4.36 4.68 2bdoA16 GLN 144 HB2 0.00 0.00 -0.03 -0.04 2.15 2.08 2bdoA16 GLN 144 HB3 0.02 0.10 -0.03 -0.04 2.02 2.08 2bdoA16 GLN 144 HG2 -0.01 0.08 -0.08 -0.04 2.40 2.36 2bdoA16 GLN 144 HG3 -0.00 -0.09 0.08 -0.04 2.39 2.33 2bdoA16 GLN 144 HE21 -0.01 -0.16 -0.12 -0.04 6.97 6.63 2bdoA16 GLN 144 HE22 -0.02 -0.10 0.09 -0.04 7.69 7.63 2bdoA16 PRO 145 HA -0.02 0.11 0.63 -0.51 4.44 4.65 2bdoA16 PRO 145 HB2 -0.00 0.02 0.03 -0.04 2.28 2.28 2bdoA16 PRO 145 HB3 -0.01 0.04 0.18 -0.04 2.02 2.20 2bdoA16 PRO 145 HG2 -0.00 0.01 0.13 -0.04 2.03 2.13 2bdoA16 PRO 145 HG3 -0.00 0.02 0.11 -0.04 2.03 2.12 2bdoA16 PRO 145 HD2 -0.01 0.11 0.25 -0.04 3.68 3.99 2bdoA16 PRO 145 HD3 -0.02 0.16 0.21 -0.04 3.65 3.96 2bdoA16 VAL 146 H -0.00 0.09 -0.23 -0.55 8.24 7.54 2bdoA16 VAL 146 HA -0.01 0.19 0.60 -0.75 4.13 4.16 2bdoA16 VAL 146 HB -0.02 0.03 0.01 -0.04 2.12 2.10 2bdoA16 VAL 146 HG13 0.05 0.03 -0.06 -0.04 0.97 0.95 2bdoA16 VAL 146 HG23 -0.01 -0.00 -0.19 -0.04 0.95 0.70 2bdoA16 GLU 147 H -0.01 0.20 0.07 -0.55 8.60 8.32 2bdoA16 GLU 147 HA 0.02 0.06 0.73 -0.75 4.29 4.35 2bdoA16 GLU 147 HB2 0.03 0.09 -0.15 -0.04 2.09 2.03 2bdoA16 GLU 147 HB3 0.05 -0.03 0.02 -0.04 1.99 1.99 2bdoA16 GLU 147 HG2 0.02 -0.00 -0.14 -0.04 2.34 2.17 2bdoA16 GLU 147 HG3 0.01 0.00 -0.95 -0.04 2.34 1.37 2bdoA16 PHE 148 H 0.15 0.04 -0.02 -0.55 8.34 7.96 2bdoA16 PHE 148 HA -0.01 0.27 0.21 -0.75 4.62 4.33 2bdoA16 PHE 148 HB2 -0.01 -0.10 0.15 -0.04 3.15 3.15 2bdoA16 PHE 148 HB3 -0.01 -0.01 0.05 -0.04 3.06 3.05 2bdoA16 PHE 148 HD2 -0.01 -0.07 0.00 -0.04 7.28 7.16 2bdoA16 PHE 148 HE2 -0.01 -0.08 0.04 -0.04 7.38 7.29 2bdoA16 PHE 148 HZ -0.01 -0.08 0.04 -0.04 7.32 7.23 2bdoA16 ASP 149 H 0.12 0.47 0.08 -0.55 8.40 8.52 2bdoA16 ASP 149 HA 0.10 -0.10 0.21 -0.75 4.63 4.09 2bdoA16 ASP 149 HB2 0.08 0.23 0.42 -0.04 2.71 3.40 2bdoA16 ASP 149 HB3 0.06 -0.08 0.11 -0.04 2.70 2.75 2bdoA16 GLU 150 H -0.01 0.03 0.04 -0.55 8.60 8.11 2bdoA16 GLU 150 HA -0.02 0.31 0.91 -0.75 4.29 4.73 2bdoA16 GLU 150 HB2 -0.02 0.35 0.09 -0.04 2.09 2.47 2bdoA16 GLU 150 HB3 -0.06 -0.12 0.01 -0.04 1.99 1.77 2bdoA16 GLU 150 HG2 -0.00 0.15 -0.12 -0.04 2.34 2.33 2bdoA16 GLU 150 HG3 -0.02 -0.11 0.03 -0.04 2.34 2.20 2bdoA16 PRO 151 HA -0.06 0.14 0.30 -0.51 4.44 4.30 2bdoA16 PRO 151 HB2 -0.07 -0.07 0.18 -0.04 2.28 2.27 2bdoA16 PRO 151 HB3 -0.05 0.02 0.02 -0.04 2.02 1.97 2bdoA16 PRO 151 HG2 -0.04 0.08 0.03 -0.04 2.03 2.06 2bdoA16 PRO 151 HG3 -0.03 0.05 -0.01 -0.04 2.03 1.99 2bdoA16 PRO 151 HD2 -0.04 0.15 0.11 -0.04 3.68 3.86 2bdoA16 PRO 151 HD3 -0.02 0.28 0.05 -0.04 3.65 3.91 2bdoA16 LEU 152 H -0.10 0.58 0.72 -0.55 8.37 9.03 2bdoA16 LEU 152 HA -0.37 -0.04 0.50 -0.75 4.35 3.69 2bdoA16 LEU 152 HB2 -0.09 0.05 0.10 -0.04 1.64 1.66 2bdoA16 LEU 152 HB3 -0.13 -0.00 -0.04 -0.04 1.64 1.42 2bdoA16 LEU 152 HG -0.11 0.05 0.09 -0.04 1.64 1.63 2bdoA16 LEU 152 HD13 -0.03 -0.01 -0.05 -0.04 0.93 0.80 2bdoA16 LEU 152 HD23 -0.17 -0.02 0.01 -0.04 0.89 0.68 2bdoA16 VAL 153 H -0.07 0.30 0.10 -0.55 8.24 8.01 2bdoA16 VAL 153 HA -0.08 0.13 0.62 -0.75 4.13 4.05 2bdoA16 VAL 153 HB 0.01 -0.05 -0.00 -0.04 2.12 2.03 2bdoA16 VAL 153 HG13 0.01 0.02 -0.11 -0.04 0.97 0.86 2bdoA16 VAL 153 HG23 -0.05 0.02 -0.37 -0.04 0.95 0.51 2bdoA16 VAL 154 H -0.02 0.70 0.30 -0.55 8.24 8.67 2bdoA16 VAL 154 HA 0.03 0.03 0.94 -0.75 4.13 4.38 2bdoA16 VAL 154 HB 0.01 0.04 0.01 -0.04 2.12 2.13 2bdoA16 VAL 154 HG13 -0.02 -0.02 -0.07 -0.04 0.97 0.82 2bdoA16 VAL 154 HG23 -0.00 0.03 0.08 -0.04 0.95 1.02 2bdoA16 ILE 155 H 0.11 0.64 0.18 -0.55 8.25 8.63 2bdoA16 ILE 155 HA 0.02 0.01 0.74 -0.75 4.18 4.20 2bdoA16 ILE 155 HB 0.15 0.18 0.20 -0.04 1.89 2.38 2bdoA16 ILE 155 HG12 -0.05 -0.18 -0.08 -0.04 1.49 1.14 2bdoA16 ILE 155 HG13 0.05 -0.02 -0.17 -0.04 1.21 1.03 2bdoA16 ILE 155 HG23 -0.02 -0.06 -0.28 -0.04 0.93 0.53 2bdoA16 ILE 155 HD13 -0.43 -0.02 0.01 -0.04 0.88 0.40 2bdoA16 GLU 156 H 0.01 0.45 0.05 -0.55 8.60 8.57 2bdoA16 GLU 156 HA 0.02 0.16 0.76 -0.75 4.29 4.48 2bdoA16 GLU 156 HB2 0.01 -0.00 -0.03 -0.04 2.09 2.03 2bdoA16 GLU 156 HB3 0.01 0.24 0.11 -0.04 1.99 2.30 2bdoA16 GLU 156 HG2 0.01 0.03 0.05 -0.04 2.34 2.39 2bdoA16 GLU 156 HG3 0.01 -0.05 0.07 -0.04 2.34 2.32