============================================================================= 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 7.437 4.475 -5.197 -99.200 -91.000 PHE 15 1.000 -2.708 0.554 3.077 -99.200 -91.000 TYR 16 0.840 -8.171 -4.547 4.681 -99.200 -91.000 PHE 26 1.000 -0.796 -7.267 1.881 -99.200 -91.000 PHE 72 1.000 -9.032 9.183 -7.181 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bdoA12 GLU 77 HA 0.00 -0.09 0.13 -0.75 4.29 3.58 2bdoA12 GLU 77 HB2 0.00 0.03 -0.01 -0.04 2.09 2.07 2bdoA12 GLU 77 HB3 0.00 -0.09 0.02 -0.04 1.99 1.89 2bdoA12 GLU 77 HG2 0.00 -0.02 0.04 -0.04 2.34 2.31 2bdoA12 GLU 77 HG3 0.00 0.02 0.02 -0.04 2.34 2.35 2bdoA12 ILE 78 H 0.01 0.05 0.04 -0.55 8.25 7.79 2bdoA12 ILE 78 HA 0.01 -0.10 0.40 -0.75 4.18 3.73 2bdoA12 ILE 78 HB 0.01 -0.02 0.02 -0.04 1.89 1.85 2bdoA12 ILE 78 HG12 0.02 -0.02 -0.10 -0.04 1.49 1.34 2bdoA12 ILE 78 HG13 0.03 0.16 -0.24 -0.04 1.21 1.12 2bdoA12 ILE 78 HG23 0.01 0.02 -0.27 -0.04 0.93 0.65 2bdoA12 ILE 78 HD13 0.02 -0.01 -0.05 -0.04 0.88 0.80 2bdoA12 SER 79 H 0.01 0.04 0.04 -0.55 8.46 8.01 2bdoA12 SER 79 HA 0.01 0.27 0.55 -0.75 4.49 4.57 2bdoA12 SER 79 HB2 0.01 0.01 0.15 -0.04 3.95 4.08 2bdoA12 SER 79 HB3 0.01 0.06 0.07 -0.04 3.93 4.02 2bdoA12 GLY 80 H 0.03 -0.10 -0.66 -0.55 8.43 7.16 2bdoA12 GLY 80 HA2 0.10 0.19 0.80 -0.51 4.01 4.59 2bdoA12 GLY 80 HA3 0.08 0.17 0.51 -0.51 4.01 4.27 2bdoA12 HIS 81 H 0.11 0.55 0.17 -0.55 8.41 8.70 2bdoA12 HIS 81 HA -0.01 0.06 0.47 -0.75 4.63 4.39 2bdoA12 HIS 81 HB2 -0.01 0.01 -0.01 -0.04 3.26 3.20 2bdoA12 HIS 81 HB3 -0.01 0.29 -0.14 -0.04 3.20 3.29 2bdoA12 HIS 81 HD2 -0.01 0.00 -0.15 -0.04 6.97 6.77 2bdoA12 HIS 81 HE1 -0.01 -0.11 -0.10 -0.04 7.75 7.48 2bdoA12 ILE 82 H -0.02 0.19 0.11 -0.55 8.25 7.99 2bdoA12 ILE 82 HA -0.16 0.06 0.82 -0.75 4.18 4.15 2bdoA12 ILE 82 HB -0.05 0.03 0.10 -0.04 1.89 1.93 2bdoA12 ILE 82 HG12 -0.04 0.05 -0.04 -0.04 1.49 1.42 2bdoA12 ILE 82 HG13 -0.07 -0.02 -0.04 -0.04 1.21 1.05 2bdoA12 ILE 82 HG23 -0.09 0.01 -0.24 -0.04 0.93 0.57 2bdoA12 ILE 82 HD13 -0.03 -0.01 -0.10 -0.04 0.88 0.71 2bdoA12 VAL 83 H -0.19 0.77 0.37 -0.55 8.24 8.64 2bdoA12 VAL 83 HA -0.09 0.14 0.73 -0.75 4.13 4.16 2bdoA12 VAL 83 HB -0.14 -0.19 0.24 -0.04 2.12 1.98 2bdoA12 VAL 83 HG13 -0.07 -0.00 -0.08 -0.04 0.97 0.78 2bdoA12 VAL 83 HG23 -0.20 0.01 -0.03 -0.04 0.95 0.69 2bdoA12 ARG 84 H -0.09 0.30 0.08 -0.55 8.46 8.19 2bdoA12 ARG 84 HA -0.14 0.07 0.21 -0.75 4.34 3.72 2bdoA12 ARG 84 HB2 -0.09 -0.14 -0.41 -0.04 1.90 1.22 2bdoA12 ARG 84 HB3 -0.07 0.07 -0.28 -0.04 1.80 1.47 2bdoA12 ARG 84 HG2 -0.09 -0.03 0.10 -0.04 1.67 1.62 2bdoA12 ARG 84 HG3 -0.08 -0.01 -0.11 -0.04 1.67 1.43 2bdoA12 ARG 84 HD2 -0.03 0.02 -0.09 -0.04 3.22 3.08 2bdoA12 ARG 84 HD3 -0.04 0.10 0.01 -0.04 3.22 3.25 2bdoA12 SER 85 H -0.17 0.95 0.16 -0.55 8.46 8.85 2bdoA12 SER 85 HA -0.15 0.07 0.30 -0.75 4.49 3.96 2bdoA12 SER 85 HB2 -0.14 0.12 0.15 -0.04 3.95 4.04 2bdoA12 SER 85 HB3 -0.14 -0.13 -0.07 -0.04 3.93 3.55 2bdoA12 PRO 86 HA -0.48 0.06 0.43 -0.51 4.44 3.93 2bdoA12 PRO 86 HB2 -0.16 -0.03 0.10 -0.04 2.28 2.16 2bdoA12 PRO 86 HB3 -0.16 0.04 0.12 -0.04 2.02 1.98 2bdoA12 PRO 86 HG2 -0.09 -0.00 0.09 -0.04 2.03 1.98 2bdoA12 PRO 86 HG3 -0.12 0.08 0.12 -0.04 2.03 2.07 2bdoA12 PRO 86 HD2 -0.13 0.02 0.17 -0.04 3.68 3.70 2bdoA12 PRO 86 HD3 -0.14 0.17 -0.01 -0.04 3.65 3.62 2bdoA12 MET 87 H -0.20 0.12 -0.07 -0.55 8.47 7.77 2bdoA12 MET 87 HA -0.11 0.19 0.94 -0.75 4.52 4.78 2bdoA12 MET 87 HB2 -0.03 -0.00 -0.05 -0.04 2.15 2.02 2bdoA12 MET 87 HB3 -0.03 -0.01 0.03 -0.04 2.03 1.98 2bdoA12 MET 87 HG2 0.06 0.05 0.01 -0.04 2.63 2.71 2bdoA12 MET 87 HG3 0.10 0.01 0.06 -0.04 2.56 2.69 2bdoA12 MET 87 HE3 0.05 0.00 -0.01 -0.04 2.10 2.10 2bdoA12 VAL 88 H 0.15 0.14 0.09 -0.55 8.24 8.06 2bdoA12 VAL 88 HA 0.03 -0.14 0.15 -0.75 4.13 3.43 2bdoA12 VAL 88 HB 0.07 -0.01 0.05 -0.04 2.12 2.19 2bdoA12 VAL 88 HG13 0.03 0.13 0.05 -0.04 0.97 1.14 2bdoA12 VAL 88 HG23 0.15 0.00 0.03 -0.04 0.95 1.08 2bdoA12 GLY 89 H 0.01 0.40 0.08 -0.55 8.43 8.38 2bdoA12 GLY 89 HA2 0.01 -0.03 0.34 -0.51 4.01 3.82 2bdoA12 GLY 89 HA3 0.00 0.10 0.58 -0.51 4.01 4.18 2bdoA12 THR 90 H -0.02 0.66 0.16 -0.55 8.28 8.54 2bdoA12 THR 90 HA -0.07 -0.10 0.67 -0.75 4.39 4.13 2bdoA12 THR 90 HB -0.18 -0.02 -0.07 -0.04 4.32 4.01 2bdoA12 THR 90 HG23 -0.24 0.06 -0.40 -0.04 1.22 0.60 2bdoA12 PHE 91 H -0.02 0.32 0.12 -0.55 8.34 8.21 2bdoA12 PHE 91 HA -0.13 0.21 0.66 -0.75 4.62 4.60 2bdoA12 PHE 91 HB2 -0.10 -0.05 0.05 -0.04 3.15 3.01 2bdoA12 PHE 91 HB3 -0.11 0.00 -0.05 -0.04 3.06 2.86 2bdoA12 PHE 91 HD2 -0.06 -0.03 0.00 -0.04 7.28 7.15 2bdoA12 PHE 91 HE2 -0.04 -0.06 -0.00 -0.04 7.38 7.24 2bdoA12 PHE 91 HZ -0.01 0.02 0.01 -0.04 7.32 7.29 2bdoA12 TYR 92 H -1.76 0.25 0.25 -0.55 8.29 6.49 2bdoA12 TYR 92 HA -0.26 0.07 0.63 -0.75 4.56 4.24 2bdoA12 TYR 92 HB2 -0.21 -0.01 -0.05 -0.04 3.06 2.75 2bdoA12 TYR 92 HB3 -0.05 -0.17 0.17 -0.04 2.98 2.89 2bdoA12 TYR 92 HD2 -0.05 -0.09 -0.05 -0.04 7.15 6.92 2bdoA12 TYR 92 HE2 -0.01 -0.02 -0.04 -0.04 6.85 6.74 2bdoA12 ARG 93 H 0.11 0.17 0.18 -0.55 8.46 8.37 2bdoA12 ARG 93 HA 0.05 0.18 0.68 -0.75 4.34 4.50 2bdoA12 ARG 93 HB2 0.04 0.00 -0.07 -0.04 1.90 1.83 2bdoA12 ARG 93 HB3 0.05 0.05 0.13 -0.04 1.80 1.99 2bdoA12 ARG 93 HG2 0.12 0.02 0.00 -0.04 1.67 1.77 2bdoA12 ARG 93 HG3 0.01 0.12 -0.20 -0.04 1.67 1.55 2bdoA12 ARG 93 HD2 0.16 0.02 -0.03 -0.04 3.22 3.34 2bdoA12 ARG 93 HD3 0.09 -0.00 -0.10 -0.04 3.22 3.17 2bdoA12 THR 94 H 0.17 0.08 0.13 -0.55 8.28 8.10 2bdoA12 THR 94 HA -0.32 -0.05 0.68 -0.75 4.39 3.94 2bdoA12 THR 94 HB -0.16 0.07 -0.18 -0.04 4.32 4.01 2bdoA12 THR 94 HG23 -0.06 0.10 -0.30 -0.04 1.22 0.92 2bdoA12 PRO 95 HA -0.20 0.02 0.28 -0.51 4.44 4.02 2bdoA12 PRO 95 HB2 -0.28 0.08 0.09 -0.04 2.28 2.13 2bdoA12 PRO 95 HB3 -0.28 0.04 0.12 -0.04 2.02 1.86 2bdoA12 PRO 95 HG2 -0.49 0.06 0.00 -0.04 2.03 1.56 2bdoA12 PRO 95 HG3 -1.67 0.03 -0.03 -0.04 2.03 0.33 2bdoA12 PRO 95 HD2 -0.46 0.08 0.00 -0.04 3.68 3.26 2bdoA12 PRO 95 HD3 -1.05 0.04 0.02 -0.04 3.65 2.62 2bdoA12 SER 96 H -0.10 0.05 0.07 -0.55 8.46 7.93 2bdoA12 SER 96 HA -0.07 0.08 0.30 -0.75 4.49 4.05 2bdoA12 SER 96 HB2 -0.05 0.10 -0.01 -0.04 3.95 3.94 2bdoA12 SER 96 HB3 -0.05 -0.01 0.08 -0.04 3.93 3.91 2bdoA12 PRO 97 HA -0.10 0.12 0.37 -0.51 4.44 4.32 2bdoA12 PRO 97 HB2 -0.05 0.04 0.25 -0.04 2.28 2.48 2bdoA12 PRO 97 HB3 -0.07 0.03 0.14 -0.04 2.02 2.08 2bdoA12 PRO 97 HG2 -0.04 0.04 0.05 -0.04 2.03 2.03 2bdoA12 PRO 97 HG3 -0.05 0.03 0.08 -0.04 2.03 2.06 2bdoA12 PRO 97 HD2 -0.05 0.05 0.14 -0.04 3.68 3.78 2bdoA12 PRO 97 HD3 -0.07 0.12 0.14 -0.04 3.65 3.79 2bdoA12 ASP 98 H -0.09 0.89 0.24 -0.55 8.40 8.89 2bdoA12 ASP 98 HA -0.06 0.06 0.28 -0.75 4.63 4.16 2bdoA12 ASP 98 HB2 -0.05 0.09 -0.54 -0.04 2.71 2.17 2bdoA12 ASP 98 HB3 -0.05 -0.07 0.01 -0.04 2.70 2.55 2bdoA12 ALA 99 H -0.11 0.16 0.11 -0.55 8.40 8.02 2bdoA12 ALA 99 HA -0.09 0.22 0.86 -0.75 4.34 4.57 2bdoA12 ALA 99 HB3 -0.19 -0.01 -0.03 -0.04 1.41 1.14 2bdoA12 LYS 100 H -0.13 0.04 0.11 -0.55 8.42 7.89 2bdoA12 LYS 100 HA -0.06 0.19 0.73 -0.75 4.32 4.43 2bdoA12 LYS 100 HB2 -0.07 -0.05 0.16 -0.04 1.87 1.87 2bdoA12 LYS 100 HB3 -0.06 0.08 0.16 -0.04 1.79 1.92 2bdoA12 LYS 100 HG2 -0.03 0.03 0.01 -0.04 1.46 1.43 2bdoA12 LYS 100 HG3 -0.04 0.02 0.02 -0.04 1.46 1.42 2bdoA12 LYS 100 HD2 -0.02 -0.00 0.01 -0.04 1.69 1.63 2bdoA12 LYS 100 HD3 -0.03 -0.03 0.02 -0.04 1.68 1.60 2bdoA12 LYS 100 HE2 -0.03 0.01 0.04 -0.04 2.99 2.97 2bdoA12 LYS 100 HE3 -0.02 0.02 0.01 -0.04 2.99 2.96 2bdoA12 ALA 101 H -0.13 0.04 0.11 -0.55 8.40 7.87 2bdoA12 ALA 101 HA -0.12 0.02 0.72 -0.75 4.34 4.21 2bdoA12 ALA 101 HB3 -0.01 -0.01 0.07 -0.04 1.41 1.42 2bdoA12 PHE 102 H -0.06 0.17 -0.42 -0.55 8.34 7.47 2bdoA12 PHE 102 HA -0.01 -0.02 0.24 -0.75 4.62 4.08 2bdoA12 PHE 102 HB2 -0.05 -0.08 -0.13 -0.04 3.15 2.85 2bdoA12 PHE 102 HB3 0.01 0.32 0.20 -0.04 3.06 3.55 2bdoA12 PHE 102 HD2 -0.05 -0.03 -0.28 -0.04 7.28 6.88 2bdoA12 PHE 102 HE2 -0.04 0.09 -0.27 -0.04 7.38 7.11 2bdoA12 PHE 102 HZ -0.03 0.01 -0.12 -0.04 7.32 7.14 2bdoA12 ILE 103 H 0.28 0.28 0.12 -0.55 8.25 8.39 2bdoA12 ILE 103 HA 0.09 0.05 0.46 -0.75 4.18 4.03 2bdoA12 ILE 103 HB 0.10 -0.05 0.19 -0.04 1.89 2.08 2bdoA12 ILE 103 HG12 0.14 0.01 0.10 -0.04 1.49 1.69 2bdoA12 ILE 103 HG13 0.08 0.01 0.05 -0.04 1.21 1.32 2bdoA12 ILE 103 HG23 0.06 0.01 -0.16 -0.04 0.93 0.80 2bdoA12 ILE 103 HD13 0.10 -0.01 -0.10 -0.04 0.88 0.83 2bdoA12 GLU 104 H 0.07 0.21 0.23 -0.55 8.60 8.56 2bdoA12 GLU 104 HA 0.10 0.14 0.69 -0.75 4.29 4.47 2bdoA12 GLU 104 HB2 0.05 0.07 0.14 -0.04 2.09 2.31 2bdoA12 GLU 104 HB3 0.08 -0.03 0.12 -0.04 1.99 2.11 2bdoA12 GLU 104 HG2 0.08 0.15 -0.15 -0.04 2.34 2.38 2bdoA12 GLU 104 HG3 0.05 0.01 0.09 -0.04 2.34 2.45 2bdoA12 VAL 105 H 0.05 0.10 0.13 -0.55 8.24 7.97 2bdoA12 VAL 105 HA 0.03 0.10 0.31 -0.75 4.13 3.82 2bdoA12 VAL 105 HB 0.02 0.02 0.03 -0.04 2.12 2.16 2bdoA12 VAL 105 HG13 0.01 -0.01 -0.07 -0.04 0.97 0.87 2bdoA12 VAL 105 HG23 0.03 -0.01 0.13 -0.04 0.95 1.06 2bdoA12 GLY 106 H 0.02 0.50 0.21 -0.55 8.43 8.61 2bdoA12 GLY 106 HA2 0.02 0.00 0.36 -0.51 4.01 3.88 2bdoA12 GLY 106 HA3 0.02 0.05 0.43 -0.51 4.01 4.00 2bdoA12 GLN 107 H 0.03 0.19 -0.59 -0.55 8.47 7.56 2bdoA12 GLN 107 HA 0.02 0.14 0.81 -0.75 4.36 4.59 2bdoA12 GLN 107 HB2 0.04 0.05 -0.15 -0.04 2.15 2.05 2bdoA12 GLN 107 HB3 0.05 -0.02 -0.06 -0.04 2.02 1.94 2bdoA12 GLN 107 HG2 0.03 0.02 0.04 -0.04 2.40 2.45 2bdoA12 GLN 107 HG3 0.04 -0.01 0.03 -0.04 2.39 2.41 2bdoA12 GLN 107 HE21 0.05 -0.14 -0.16 -0.04 6.97 6.68 2bdoA12 GLN 107 HE22 0.04 0.59 -0.00 -0.04 7.69 8.28 2bdoA12 LYS 108 H 0.03 0.19 0.20 -0.55 8.42 8.28 2bdoA12 LYS 108 HA 0.03 0.18 1.08 -0.75 4.32 4.86 2bdoA12 LYS 108 HB2 0.02 0.01 -0.07 -0.04 1.87 1.79 2bdoA12 LYS 108 HB3 0.02 -0.00 0.07 -0.04 1.79 1.83 2bdoA12 LYS 108 HG2 0.02 -0.04 -0.18 -0.04 1.46 1.22 2bdoA12 LYS 108 HG3 0.03 0.01 -0.05 -0.04 1.46 1.40 2bdoA12 LYS 108 HD2 0.02 -0.01 -0.32 -0.04 1.69 1.34 2bdoA12 LYS 108 HD3 0.02 -0.00 -0.12 -0.04 1.68 1.54 2bdoA12 LYS 108 HE2 0.02 -0.03 -0.14 -0.04 2.99 2.79 2bdoA12 LYS 108 HE3 0.01 0.01 -0.13 -0.04 2.99 2.84 2bdoA12 VAL 109 H 0.04 0.50 0.24 -0.55 8.24 8.47 2bdoA12 VAL 109 HA 0.03 0.09 0.72 -0.75 4.13 4.22 2bdoA12 VAL 109 HB 0.05 0.09 -0.14 -0.04 2.12 2.08 2bdoA12 VAL 109 HG13 0.05 -0.03 -0.01 -0.04 0.97 0.94 2bdoA12 VAL 109 HG23 0.05 0.07 -0.08 -0.04 0.95 0.94 2bdoA12 ASN 110 H 0.03 0.17 0.11 -0.55 8.53 8.28 2bdoA12 ASN 110 HA 0.02 0.03 0.71 -0.75 4.76 4.76 2bdoA12 ASN 110 HB2 0.01 0.07 0.04 -0.04 2.88 2.97 2bdoA12 ASN 110 HB3 0.01 0.01 0.03 -0.04 2.79 2.80 2bdoA12 ASN 110 HD21 0.01 0.01 -0.03 -0.04 7.03 6.98 2bdoA12 ASN 110 HD22 0.01 0.00 -0.04 -0.04 7.74 7.67 2bdoA12 VAL 111 H 0.01 0.12 0.08 -0.55 8.24 7.90 2bdoA12 VAL 111 HA 0.01 0.09 0.24 -0.75 4.13 3.72 2bdoA12 VAL 111 HB -0.00 0.02 0.04 -0.04 2.12 2.13 2bdoA12 VAL 111 HG13 -0.00 0.05 -0.09 -0.04 0.97 0.89 2bdoA12 VAL 111 HG23 -0.01 -0.00 -0.47 -0.04 0.95 0.43 2bdoA12 GLY 112 H 0.02 0.73 0.35 -0.55 8.43 8.98 2bdoA12 GLY 112 HA2 0.01 -0.02 0.32 -0.51 4.01 3.82 2bdoA12 GLY 112 HA3 0.01 0.15 0.85 -0.51 4.01 4.51 2bdoA12 ASP 113 H 0.03 0.25 0.10 -0.55 8.40 8.23 2bdoA12 ASP 113 HA 0.03 0.16 0.89 -0.75 4.63 4.96 2bdoA12 ASP 113 HB2 0.03 0.25 0.09 -0.04 2.71 3.04 2bdoA12 ASP 113 HB3 0.04 0.07 0.06 -0.04 2.70 2.84 2bdoA12 THR 114 H 0.06 0.09 0.16 -0.55 8.28 8.04 2bdoA12 THR 114 HA 0.06 0.15 0.45 -0.75 4.39 4.29 2bdoA12 THR 114 HB 0.16 -0.00 0.03 -0.04 4.32 4.47 2bdoA12 THR 114 HG23 0.30 0.01 -0.08 -0.04 1.22 1.42 2bdoA12 LEU 115 H -0.00 0.38 0.22 -0.55 8.37 8.42 2bdoA12 LEU 115 HA 0.05 0.16 0.88 -0.75 4.35 4.68 2bdoA12 LEU 115 HB2 0.01 -0.19 -0.24 -0.04 1.64 1.19 2bdoA12 LEU 115 HB3 -0.04 0.03 -0.23 -0.04 1.64 1.36 2bdoA12 LEU 115 HG 0.00 0.05 -0.31 -0.04 1.64 1.34 2bdoA12 LEU 115 HD13 0.02 -0.00 -0.07 -0.04 0.93 0.84 2bdoA12 LEU 115 HD23 -0.01 -0.01 -0.14 -0.04 0.89 0.69 2bdoA12 CYS 116 H -0.23 0.35 0.25 -0.55 8.50 8.32 2bdoA12 CYS 116 HA -1.92 0.05 0.38 -0.75 4.58 2.33 2bdoA12 CYS 116 HB2 0.00 -0.05 -0.33 -0.04 2.97 2.56 2bdoA12 CYS 116 HB3 -0.15 0.03 -0.04 -0.04 2.97 2.77 2bdoA12 ILE 117 H -0.56 0.19 0.06 -0.55 8.25 7.39 2bdoA12 ILE 117 HA -0.10 0.28 0.71 -0.75 4.18 4.31 2bdoA12 ILE 117 HB 0.07 0.08 -0.04 -0.04 1.89 1.95 2bdoA12 ILE 117 HG12 0.04 0.08 -0.31 -0.04 1.49 1.27 2bdoA12 ILE 117 HG13 -0.12 -0.07 -0.36 -0.04 1.21 0.61 2bdoA12 ILE 117 HG23 0.08 0.01 -0.26 -0.04 0.93 0.71 2bdoA12 ILE 117 HD13 0.33 0.02 -0.11 -0.04 0.88 1.07 2bdoA12 VAL 118 H -0.00 0.30 0.12 -0.55 8.24 8.10 2bdoA12 VAL 118 HA 0.05 0.19 0.59 -0.75 4.13 4.22 2bdoA12 VAL 118 HB 0.00 -0.13 0.08 -0.04 2.12 2.03 2bdoA12 VAL 118 HG13 -0.01 0.00 -0.02 -0.04 0.97 0.90 2bdoA12 VAL 118 HG23 -0.01 0.06 0.04 -0.04 0.95 0.99 2bdoA12 GLU 119 H 0.05 -0.08 -0.04 -0.55 8.60 7.98 2bdoA12 GLU 119 HA 0.08 -0.26 0.31 -0.75 4.29 3.67 2bdoA12 GLU 119 HB2 0.28 0.01 -0.14 -0.04 2.09 2.20 2bdoA12 GLU 119 HB3 0.08 0.41 -0.14 -0.04 1.99 2.31 2bdoA12 GLU 119 HG2 0.10 -0.23 0.15 -0.04 2.34 2.31 2bdoA12 GLU 119 HG3 0.23 0.06 0.01 -0.04 2.34 2.60 2bdoA12 ALA 120 H 0.02 -0.02 -0.21 -0.55 8.40 7.64 2bdoA12 ALA 120 HA 0.02 0.13 0.56 -0.75 4.34 4.29 2bdoA12 ALA 120 HB3 0.01 0.09 0.07 -0.04 1.41 1.54 2bdoA12 MET 121 H 0.02 0.24 0.24 -0.55 8.47 8.43 2bdoA12 MET 121 HA 0.02 0.06 0.31 -0.75 4.52 4.16 2bdoA12 MET 121 HB2 0.02 0.02 0.13 -0.04 2.15 2.28 2bdoA12 MET 121 HB3 0.02 -0.03 -0.10 -0.04 2.03 1.88 2bdoA12 MET 121 HG2 0.02 -0.07 -0.38 -0.04 2.63 2.16 2bdoA12 MET 121 HG3 0.02 0.11 0.00 -0.04 2.56 2.65 2bdoA12 MET 121 HE3 0.01 0.00 -0.03 -0.04 2.10 2.04 2bdoA12 LYS 122 H 0.04 0.21 -0.47 -0.55 8.42 7.65 2bdoA12 LYS 122 HA 0.04 -0.06 0.18 -0.75 4.32 3.73 2bdoA12 LYS 122 HB2 0.03 -0.04 -0.24 -0.04 1.87 1.58 2bdoA12 LYS 122 HB3 0.02 0.23 0.23 -0.04 1.79 2.23 2bdoA12 LYS 122 HG2 0.02 0.02 0.01 -0.04 1.46 1.46 2bdoA12 LYS 122 HG3 0.02 0.01 0.06 -0.04 1.46 1.51 2bdoA12 LYS 122 HD2 0.02 0.02 -0.02 -0.04 1.69 1.67 2bdoA12 LYS 122 HD3 0.04 -0.09 -0.05 -0.04 1.68 1.53 2bdoA12 LYS 122 HE2 0.05 -0.06 -0.00 -0.04 2.99 2.94 2bdoA12 LYS 122 HE3 0.03 0.03 -0.03 -0.04 2.99 2.99 2bdoA12 MET 123 H 0.03 -0.13 -0.39 -0.55 8.47 7.43 2bdoA12 MET 123 HA 0.02 0.30 0.71 -0.75 4.52 4.80 2bdoA12 MET 123 HB2 0.02 0.16 0.00 -0.04 2.15 2.29 2bdoA12 MET 123 HB3 0.02 -0.11 0.09 -0.04 2.03 1.99 2bdoA12 MET 123 HG2 0.01 -0.35 -0.19 -0.04 2.63 2.07 2bdoA12 MET 123 HG3 0.01 0.09 0.00 -0.04 2.56 2.63 2bdoA12 MET 123 HE3 0.01 -0.05 0.03 -0.04 2.10 2.04 2bdoA12 MET 124 H 0.04 -0.07 -0.05 -0.55 8.47 7.85 2bdoA12 MET 124 HA 0.05 -0.05 0.24 -0.75 4.52 4.01 2bdoA12 MET 124 HB2 0.02 0.22 -0.02 -0.04 2.15 2.33 2bdoA12 MET 124 HB3 0.03 -0.02 0.11 -0.04 2.03 2.11 2bdoA12 MET 124 HG2 0.03 -0.13 -0.45 -0.04 2.63 2.03 2bdoA12 MET 124 HG3 0.02 0.11 -0.21 -0.04 2.56 2.43 2bdoA12 MET 124 HE3 0.06 -0.03 -0.04 -0.04 2.10 2.04 2bdoA12 ASN 125 H 0.02 -0.14 -0.34 -0.55 8.53 7.52 2bdoA12 ASN 125 HA 0.01 0.25 0.51 -0.75 4.76 4.78 2bdoA12 ASN 125 HB2 -0.00 0.08 0.04 -0.04 2.88 2.96 2bdoA12 ASN 125 HB3 0.01 0.13 0.02 -0.04 2.79 2.90 2bdoA12 ASN 125 HD21 -0.01 0.12 0.05 -0.04 7.03 7.14 2bdoA12 ASN 125 HD22 -0.01 -0.00 0.07 -0.04 7.74 7.75 2bdoA12 GLN 126 H 0.01 0.46 0.21 -0.55 8.47 8.60 2bdoA12 GLN 126 HA -0.12 0.12 0.48 -0.75 4.36 4.10 2bdoA12 GLN 126 HB2 -0.04 -0.06 -0.12 -0.04 2.15 1.89 2bdoA12 GLN 126 HB3 0.05 -0.01 -0.03 -0.04 2.02 1.98 2bdoA12 GLN 126 HG2 0.06 0.04 0.07 -0.04 2.40 2.53 2bdoA12 GLN 126 HG3 0.02 -0.00 0.21 -0.04 2.39 2.58 2bdoA12 GLN 126 HE21 0.03 0.01 -0.02 -0.04 6.97 6.94 2bdoA12 GLN 126 HE22 0.05 -0.01 -0.12 -0.04 7.69 7.56 2bdoA12 ILE 127 H -0.10 0.76 0.50 -0.55 8.25 8.86 2bdoA12 ILE 127 HA -0.02 0.10 0.42 -0.75 4.18 3.94 2bdoA12 ILE 127 HB -0.04 -0.12 0.06 -0.04 1.89 1.75 2bdoA12 ILE 127 HG12 -0.04 0.06 0.11 -0.04 1.49 1.58 2bdoA12 ILE 127 HG13 -0.03 -0.01 0.00 -0.04 1.21 1.13 2bdoA12 ILE 127 HG23 -0.01 -0.02 -0.08 -0.04 0.93 0.79 2bdoA12 ILE 127 HD13 -0.02 0.03 -0.10 -0.04 0.88 0.75 2bdoA12 GLU 128 H 0.00 0.19 0.07 -0.55 8.60 8.31 2bdoA12 GLU 128 HA 0.02 0.03 0.96 -0.75 4.29 4.55 2bdoA12 GLU 128 HB2 0.02 -0.06 0.04 -0.04 2.09 2.04 2bdoA12 GLU 128 HB3 0.02 0.18 -0.32 -0.04 1.99 1.84 2bdoA12 GLU 128 HG2 0.03 -0.00 -0.23 -0.04 2.34 2.09 2bdoA12 GLU 128 HG3 0.01 -0.02 -0.57 -0.04 2.34 1.72 2bdoA12 ALA 129 H 0.03 0.23 -0.23 -0.55 8.40 7.89 2bdoA12 ALA 129 HA 0.06 -0.06 0.27 -0.75 4.34 3.86 2bdoA12 ALA 129 HB3 0.06 0.04 -0.06 -0.04 1.41 1.41 2bdoA12 ASP 130 H 0.07 0.12 0.10 -0.55 8.40 8.14 2bdoA12 ASP 130 HA 0.01 0.08 0.89 -0.75 4.63 4.85 2bdoA12 ASP 130 HB2 -0.01 0.02 0.23 -0.04 2.71 2.92 2bdoA12 ASP 130 HB3 0.01 0.12 0.03 -0.04 2.70 2.83 2bdoA12 LYS 131 H 0.01 -0.09 -0.06 -0.55 8.42 7.73 2bdoA12 LYS 131 HA -0.14 0.28 0.90 -0.75 4.32 4.61 2bdoA12 LYS 131 HB2 -0.29 -0.14 -0.10 -0.04 1.87 1.30 2bdoA12 LYS 131 HB3 -0.20 0.03 -0.20 -0.04 1.79 1.38 2bdoA12 LYS 131 HG2 -1.52 0.01 -0.13 -0.04 1.46 -0.22 2bdoA12 LYS 131 HG3 -0.38 0.07 0.03 -0.04 1.46 1.15 2bdoA12 LYS 131 HD2 -0.28 0.01 -0.23 -0.04 1.69 1.15 2bdoA12 LYS 131 HD3 -0.71 -0.04 -0.10 -0.04 1.68 0.79 2bdoA12 LYS 131 HE2 -0.18 0.02 0.06 -0.04 2.99 2.85 2bdoA12 LYS 131 HE3 -0.12 -0.01 0.01 -0.04 2.99 2.83 2bdoA12 SER 132 H 0.02 -0.12 0.03 -0.55 8.46 7.85 2bdoA12 SER 132 HA 0.02 0.09 0.56 -0.75 4.49 4.40 2bdoA12 SER 132 HB2 -0.01 -0.17 -0.13 -0.04 3.95 3.60 2bdoA12 SER 132 HB3 -0.01 0.34 0.49 -0.04 3.93 4.71 2bdoA12 GLY 133 H 0.05 0.38 0.23 -0.55 8.43 8.53 2bdoA12 GLY 133 HA2 0.03 0.11 0.41 -0.51 4.01 4.05 2bdoA12 GLY 133 HA3 0.05 0.10 0.28 -0.51 4.01 3.93 2bdoA12 THR 134 H 0.04 0.48 0.16 -0.55 8.28 8.41 2bdoA12 THR 134 HA 0.03 0.17 0.97 -0.75 4.39 4.81 2bdoA12 THR 134 HB 0.02 -0.02 0.04 -0.04 4.32 4.32 2bdoA12 THR 134 HG23 0.02 0.03 -0.18 -0.04 1.22 1.05 2bdoA12 VAL 135 H 0.03 0.70 0.27 -0.55 8.24 8.69 2bdoA12 VAL 135 HA 0.01 0.03 0.69 -0.75 4.13 4.10 2bdoA12 VAL 135 HB 0.03 0.05 0.22 -0.04 2.12 2.38 2bdoA12 VAL 135 HG13 0.01 -0.03 -0.26 -0.04 0.97 0.65 2bdoA12 VAL 135 HG23 0.04 -0.01 -0.12 -0.04 0.95 0.82 2bdoA12 LYS 136 H -0.01 0.52 0.50 -0.55 8.42 8.88 2bdoA12 LYS 136 HA 0.01 0.05 0.49 -0.75 4.32 4.11 2bdoA12 LYS 136 HB2 -0.01 0.00 0.00 -0.04 1.87 1.82 2bdoA12 LYS 136 HB3 -0.01 0.02 -0.08 -0.04 1.79 1.68 2bdoA12 LYS 136 HG2 0.00 -0.04 -0.06 -0.04 1.46 1.32 2bdoA12 LYS 136 HG3 0.00 0.02 0.01 -0.04 1.46 1.45 2bdoA12 LYS 136 HD2 0.01 -0.01 -0.12 -0.04 1.69 1.53 2bdoA12 LYS 136 HD3 0.01 -0.06 -0.04 -0.04 1.68 1.55 2bdoA12 LYS 136 HE2 0.01 0.01 0.04 -0.04 2.99 3.00 2bdoA12 LYS 136 HE3 0.01 0.04 -0.01 -0.04 2.99 2.98 2bdoA12 ALA 137 H -0.01 0.34 0.13 -0.55 8.40 8.32 2bdoA12 ALA 137 HA 0.01 -0.01 0.28 -0.75 4.34 3.88 2bdoA12 ALA 137 HB3 0.00 0.05 0.07 -0.04 1.41 1.49 2bdoA12 ILE 138 H 0.01 0.21 0.17 -0.55 8.25 8.10 2bdoA12 ILE 138 HA -0.06 0.10 0.97 -0.75 4.18 4.44 2bdoA12 ILE 138 HB 0.08 -0.06 0.13 -0.04 1.89 1.99 2bdoA12 ILE 138 HG12 0.00 0.00 0.22 -0.04 1.49 1.67 2bdoA12 ILE 138 HG13 0.08 -0.17 -0.14 -0.04 1.21 0.94 2bdoA12 ILE 138 HG23 0.03 0.02 -0.02 -0.04 0.93 0.92 2bdoA12 ILE 138 HD13 0.35 0.05 0.06 -0.04 0.88 1.31 2bdoA12 LEU 139 H -0.11 0.28 0.13 -0.55 8.37 8.12 2bdoA12 LEU 139 HA -0.03 0.17 0.81 -0.75 4.35 4.55 2bdoA12 LEU 139 HB2 -0.09 0.05 0.13 -0.04 1.64 1.69 2bdoA12 LEU 139 HB3 -0.06 -0.01 -0.06 -0.04 1.64 1.47 2bdoA12 LEU 139 HG -0.04 -0.01 -0.05 -0.04 1.64 1.49 2bdoA12 LEU 139 HD13 -0.02 0.01 -0.03 -0.04 0.93 0.85 2bdoA12 LEU 139 HD23 -0.04 -0.02 -0.26 -0.04 0.89 0.53 2bdoA12 VAL 140 H -0.19 0.47 0.12 -0.55 8.24 8.09 2bdoA12 VAL 140 HA -0.09 -0.02 0.25 -0.75 4.13 3.51 2bdoA12 VAL 140 HB -0.64 0.06 0.07 -0.04 2.12 1.57 2bdoA12 VAL 140 HG13 -0.04 -0.03 -0.28 -0.04 0.97 0.59 2bdoA12 VAL 140 HG23 -0.28 0.02 -0.60 -0.04 0.95 0.05 2bdoA12 GLU 141 H -0.01 0.09 0.09 -0.55 8.60 8.22 2bdoA12 GLU 141 HA 0.04 0.12 0.40 -0.75 4.29 4.11 2bdoA12 GLU 141 HB2 0.01 -0.06 0.15 -0.04 2.09 2.14 2bdoA12 GLU 141 HB3 0.02 0.05 0.18 -0.04 1.99 2.20 2bdoA12 GLU 141 HG2 0.01 -0.02 0.04 -0.04 2.34 2.33 2bdoA12 GLU 141 HG3 0.02 0.04 0.05 -0.04 2.34 2.41 2bdoA12 SER 142 H 0.20 0.94 0.21 -0.55 8.46 9.26 2bdoA12 SER 142 HA 0.31 -0.12 0.05 -0.75 4.49 3.97 2bdoA12 SER 142 HB2 0.48 0.14 0.02 -0.04 3.95 4.54 2bdoA12 SER 142 HB3 0.13 0.01 -0.13 -0.04 3.93 3.90 2bdoA12 GLY 143 H -0.19 0.35 -0.08 -0.55 8.43 7.96 2bdoA12 GLY 143 HA2 -0.01 -0.03 0.38 -0.51 4.01 3.84 2bdoA12 GLY 143 HA3 0.05 0.10 0.55 -0.51 4.01 4.20 2bdoA12 GLN 144 H -0.06 0.09 -0.46 -0.55 8.47 7.50 2bdoA12 GLN 144 HA -0.04 0.18 0.91 -0.75 4.36 4.65 2bdoA12 GLN 144 HB2 -0.00 -0.01 -0.06 -0.04 2.15 2.04 2bdoA12 GLN 144 HB3 -0.00 0.23 0.02 -0.04 2.02 2.23 2bdoA12 GLN 144 HG2 -0.01 0.17 -0.12 -0.04 2.40 2.39 2bdoA12 GLN 144 HG3 -0.00 -0.06 0.05 -0.04 2.39 2.33 2bdoA12 GLN 144 HE21 -0.00 0.30 -0.02 -0.04 6.97 7.21 2bdoA12 GLN 144 HE22 -0.00 -0.12 -0.03 -0.04 7.69 7.50 2bdoA12 PRO 145 HA -0.05 0.06 0.84 -0.51 4.44 4.78 2bdoA12 PRO 145 HB2 -0.00 0.04 0.11 -0.04 2.28 2.38 2bdoA12 PRO 145 HB3 -0.01 0.01 0.24 -0.04 2.02 2.21 2bdoA12 PRO 145 HG2 -0.00 0.01 0.15 -0.04 2.03 2.14 2bdoA12 PRO 145 HG3 -0.00 0.01 0.14 -0.04 2.03 2.13 2bdoA12 PRO 145 HD2 -0.01 0.10 0.26 -0.04 3.68 3.99 2bdoA12 PRO 145 HD3 -0.02 0.14 0.21 -0.04 3.65 3.93 2bdoA12 VAL 146 H -0.02 0.04 -0.31 -0.55 8.24 7.41 2bdoA12 VAL 146 HA -0.01 0.18 0.49 -0.75 4.13 4.03 2bdoA12 VAL 146 HB -0.03 -0.06 -0.01 -0.04 2.12 1.98 2bdoA12 VAL 146 HG13 -0.01 0.02 -0.06 -0.04 0.97 0.87 2bdoA12 VAL 146 HG23 -0.02 -0.04 -0.23 -0.04 0.95 0.62 2bdoA12 GLU 147 H 0.01 0.19 -0.04 -0.55 8.60 8.20 2bdoA12 GLU 147 HA 0.06 0.08 0.76 -0.75 4.29 4.43 2bdoA12 GLU 147 HB2 0.02 0.05 -0.18 -0.04 2.09 1.94 2bdoA12 GLU 147 HB3 0.04 0.06 0.18 -0.04 1.99 2.23 2bdoA12 GLU 147 HG2 0.03 0.02 0.05 -0.04 2.34 2.39 2bdoA12 GLU 147 HG3 0.02 -0.00 0.02 -0.04 2.34 2.34 2bdoA12 PHE 148 H 0.07 -0.01 -0.26 -0.55 8.34 7.58 2bdoA12 PHE 148 HA -0.02 0.24 0.14 -0.75 4.62 4.22 2bdoA12 PHE 148 HB2 -0.01 -0.11 -0.33 -0.04 3.15 2.66 2bdoA12 PHE 148 HB3 -0.02 0.12 -0.01 -0.04 3.06 3.11 2bdoA12 PHE 148 HD2 -0.01 -0.12 0.03 -0.04 7.28 7.14 2bdoA12 PHE 148 HE2 -0.01 -0.09 0.09 -0.04 7.38 7.33 2bdoA12 PHE 148 HZ -0.01 -0.08 0.08 -0.04 7.32 7.27 2bdoA12 ASP 149 H -0.27 0.29 0.00 -0.55 8.40 7.88 2bdoA12 ASP 149 HA -0.03 -0.02 0.13 -0.75 4.63 3.95 2bdoA12 ASP 149 HB2 0.24 -0.01 -0.03 -0.04 2.71 2.86 2bdoA12 ASP 149 HB3 0.11 0.17 -0.07 -0.04 2.70 2.87 2bdoA12 GLU 150 H -0.11 0.10 -0.49 -0.55 8.60 7.56 2bdoA12 GLU 150 HA -0.07 0.36 0.84 -0.75 4.29 4.67 2bdoA12 GLU 150 HB2 -0.07 -0.04 -0.17 -0.04 2.09 1.78 2bdoA12 GLU 150 HB3 -0.13 -0.09 0.04 -0.04 1.99 1.76 2bdoA12 GLU 150 HG2 -0.05 -0.08 -0.04 -0.04 2.34 2.13 2bdoA12 GLU 150 HG3 -0.07 0.02 -0.07 -0.04 2.34 2.18 2bdoA12 PRO 151 HA -0.14 0.15 0.08 -0.51 4.44 4.02 2bdoA12 PRO 151 HB2 -0.11 -0.10 0.15 -0.04 2.28 2.18 2bdoA12 PRO 151 HB3 -0.10 0.03 -0.07 -0.04 2.02 1.84 2bdoA12 PRO 151 HG2 -0.06 0.07 0.01 -0.04 2.03 2.00 2bdoA12 PRO 151 HG3 -0.06 0.06 -0.08 -0.04 2.03 1.91 2bdoA12 PRO 151 HD2 -0.08 0.10 0.12 -0.04 3.68 3.78 2bdoA12 PRO 151 HD3 -0.06 0.46 -0.03 -0.04 3.65 3.98 2bdoA12 LEU 152 H -0.27 0.39 0.70 -0.55 8.37 8.65 2bdoA12 LEU 152 HA -0.99 -0.03 0.47 -0.75 4.35 3.05 2bdoA12 LEU 152 HB2 -0.30 -0.02 0.14 -0.04 1.64 1.42 2bdoA12 LEU 152 HB3 -0.97 -0.02 0.05 -0.04 1.64 0.65 2bdoA12 LEU 152 HG -0.27 0.17 0.25 -0.04 1.64 1.75 2bdoA12 LEU 152 HD13 -0.07 -0.02 -0.10 -0.04 0.93 0.70 2bdoA12 LEU 152 HD23 -0.42 -0.01 0.02 -0.04 0.89 0.43 2bdoA12 VAL 153 H -0.22 0.31 0.14 -0.55 8.24 7.92 2bdoA12 VAL 153 HA -0.10 0.20 0.81 -0.75 4.13 4.28 2bdoA12 VAL 153 HB -0.07 -0.10 -0.00 -0.04 2.12 1.91 2bdoA12 VAL 153 HG13 -0.02 -0.00 -0.20 -0.04 0.97 0.70 2bdoA12 VAL 153 HG23 0.08 0.03 -0.33 -0.04 0.95 0.69 2bdoA12 VAL 154 H -0.07 0.54 0.24 -0.55 8.24 8.40 2bdoA12 VAL 154 HA -0.16 0.14 1.08 -0.75 4.13 4.43 2bdoA12 VAL 154 HB -0.07 0.01 -0.03 -0.04 2.12 1.98 2bdoA12 VAL 154 HG13 -0.08 -0.01 -0.18 -0.04 0.97 0.66 2bdoA12 VAL 154 HG23 -0.04 -0.01 0.07 -0.04 0.95 0.94 2bdoA12 ILE 155 H -0.23 0.46 0.16 -0.55 8.25 8.09 2bdoA12 ILE 155 HA -0.01 0.12 1.12 -0.75 4.18 4.66 2bdoA12 ILE 155 HB 0.11 -0.00 -0.03 -0.04 1.89 1.93 2bdoA12 ILE 155 HG12 0.04 0.03 -0.26 -0.04 1.49 1.26 2bdoA12 ILE 155 HG13 -0.08 -0.11 -0.49 -0.04 1.21 0.50 2bdoA12 ILE 155 HG23 0.10 0.01 -0.38 -0.04 0.93 0.61 2bdoA12 ILE 155 HD13 -0.35 0.03 -0.09 -0.04 0.88 0.43 2bdoA12 GLU 156 H 0.03 0.86 0.26 -0.55 8.60 9.21 2bdoA12 GLU 156 HA 0.05 0.14 0.65 -0.75 4.29 4.38 2bdoA12 GLU 156 HB2 0.01 -0.03 -0.16 -0.04 2.09 1.87 2bdoA12 GLU 156 HB3 0.02 0.05 0.03 -0.04 1.99 2.05 2bdoA12 GLU 156 HG2 0.02 0.01 -0.01 -0.04 2.34 2.32 2bdoA12 GLU 156 HG3 0.02 -0.03 -0.01 -0.04 2.34 2.27