============================================================================= 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 7 0.900 -6.697 6.712 2.156 -99.200 -91.000 PHE 17 1.000 2.481 -0.378 -3.304 -99.200 -91.000 TYR 18 0.840 8.062 -4.784 -1.669 -99.200 -91.000 PHE 28 1.000 -0.594 -6.421 2.897 -99.200 -91.000 PHE 74 1.000 6.974 12.163 3.665 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3bdoA9 ALA 75 H 0.00 0.03 0.07 -0.55 8.40 7.96 3bdoA9 ALA 75 HA 0.00 -0.03 0.15 -0.75 4.34 3.70 3bdoA9 ALA 75 HB3 0.00 -0.01 0.00 -0.04 1.41 1.36 3bdoA9 ALA 76 H 0.00 0.16 -0.02 -0.55 8.40 8.00 3bdoA9 ALA 76 HA 0.00 0.07 0.52 -0.75 4.34 4.17 3bdoA9 ALA 76 HB3 0.00 0.03 -0.00 -0.04 1.41 1.40 3bdoA9 GLU 77 H 0.00 0.22 -0.03 -0.55 8.60 8.25 3bdoA9 GLU 77 HA 0.00 0.01 0.45 -0.75 4.29 3.99 3bdoA9 GLU 77 HB2 0.00 0.06 -0.42 -0.04 2.09 1.69 3bdoA9 GLU 77 HB3 0.00 0.01 0.04 -0.04 1.99 2.00 3bdoA9 GLU 77 HG2 0.00 -0.03 0.20 -0.04 2.34 2.48 3bdoA9 GLU 77 HG3 0.00 0.07 0.12 -0.04 2.34 2.50 3bdoA9 ILE 78 H 0.00 0.18 0.12 -0.55 8.25 8.00 3bdoA9 ILE 78 HA 0.00 0.18 0.52 -0.75 4.18 4.13 3bdoA9 ILE 78 HB 0.00 -0.01 0.08 -0.04 1.89 1.92 3bdoA9 ILE 78 HG12 0.00 -0.00 -0.01 -0.04 1.49 1.44 3bdoA9 ILE 78 HG13 0.00 0.05 0.08 -0.04 1.21 1.31 3bdoA9 ILE 78 HG23 0.00 -0.02 -0.13 -0.04 0.93 0.74 3bdoA9 ILE 78 HD13 -0.00 0.00 -0.01 -0.04 0.88 0.83 3bdoA9 SER 79 H 0.01 -0.06 -0.41 -0.55 8.46 7.46 3bdoA9 SER 79 HA 0.02 0.03 0.33 -0.75 4.49 4.11 3bdoA9 SER 79 HB2 0.01 -0.06 0.11 -0.04 3.95 3.97 3bdoA9 SER 79 HB3 0.01 0.02 -0.01 -0.04 3.93 3.90 3bdoA9 GLY 80 H 0.03 0.01 -0.03 -0.55 8.43 7.88 3bdoA9 GLY 80 HA2 0.04 0.26 0.89 -0.51 4.01 4.69 3bdoA9 GLY 80 HA3 0.02 -0.06 0.23 -0.51 4.01 3.70 3bdoA9 HIS 81 H 0.06 -0.02 0.06 -0.55 8.41 7.97 3bdoA9 HIS 81 HA -0.01 0.01 0.37 -0.75 4.63 4.25 3bdoA9 HIS 81 HB2 -0.00 0.25 0.18 -0.04 3.26 3.65 3bdoA9 HIS 81 HB3 -0.00 0.16 -0.11 -0.04 3.20 3.20 3bdoA9 HIS 81 HD2 -0.00 0.04 -0.07 -0.04 6.97 6.89 3bdoA9 HIS 81 HE1 -0.00 -0.09 -0.13 -0.04 7.75 7.48 3bdoA9 ILE 82 H -0.11 0.19 0.14 -0.55 8.25 7.92 3bdoA9 ILE 82 HA -0.00 0.34 0.99 -0.75 4.18 4.76 3bdoA9 ILE 82 HB -0.07 0.03 0.06 -0.04 1.89 1.87 3bdoA9 ILE 82 HG12 -0.01 -0.06 -0.07 -0.04 1.49 1.30 3bdoA9 ILE 82 HG13 -0.03 -0.09 0.01 -0.04 1.21 1.06 3bdoA9 ILE 82 HG23 -0.06 -0.03 -0.53 -0.04 0.93 0.26 3bdoA9 ILE 82 HD13 -0.04 0.03 -0.07 -0.04 0.88 0.76 3bdoA9 VAL 83 H -0.00 0.73 0.20 -0.55 8.24 8.62 3bdoA9 VAL 83 HA -0.09 0.19 0.51 -0.75 4.13 3.99 3bdoA9 VAL 83 HB 0.06 -0.12 0.20 -0.04 2.12 2.21 3bdoA9 VAL 83 HG13 0.03 0.01 -0.00 -0.04 0.97 0.97 3bdoA9 VAL 83 HG23 0.12 0.00 -0.03 -0.04 0.95 1.00 3bdoA9 ARG 84 H -0.07 0.49 -0.46 -0.55 8.46 7.87 3bdoA9 ARG 84 HA -0.05 -0.16 -0.04 -0.75 4.34 3.34 3bdoA9 ARG 84 HB2 -0.07 -0.07 -0.38 -0.04 1.90 1.34 3bdoA9 ARG 84 HB3 -0.08 0.03 -0.17 -0.04 1.80 1.54 3bdoA9 ARG 84 HG2 -0.08 0.15 0.04 -0.04 1.67 1.73 3bdoA9 ARG 84 HG3 -0.03 0.01 -0.07 -0.04 1.67 1.53 3bdoA9 ARG 84 HD2 -0.15 -0.00 -0.06 -0.04 3.22 2.97 3bdoA9 ARG 84 HD3 -0.13 0.06 -0.10 -0.04 3.22 3.01 3bdoA9 SER 85 H -0.01 0.30 -0.12 -0.55 8.46 8.09 3bdoA9 SER 85 HA 0.06 0.07 0.29 -0.75 4.49 4.16 3bdoA9 SER 85 HB2 0.03 0.04 -0.01 -0.04 3.95 3.97 3bdoA9 SER 85 HB3 0.07 0.11 -0.16 -0.04 3.93 3.91 3bdoA9 PRO 86 HA 0.21 0.04 0.36 -0.51 4.44 4.53 3bdoA9 PRO 86 HB2 -0.01 0.00 -0.02 -0.04 2.28 2.22 3bdoA9 PRO 86 HB3 0.02 0.01 0.10 -0.04 2.02 2.11 3bdoA9 PRO 86 HG2 0.02 -0.02 0.06 -0.04 2.03 2.05 3bdoA9 PRO 86 HG3 0.04 0.04 0.05 -0.04 2.03 2.12 3bdoA9 PRO 86 HD2 0.04 0.00 0.14 -0.04 3.68 3.82 3bdoA9 PRO 86 HD3 0.05 0.32 -0.12 -0.04 3.65 3.87 3bdoA9 MET 87 H 0.05 0.10 -0.64 -0.55 8.47 7.43 3bdoA9 MET 87 HA -0.20 0.14 0.65 -0.75 4.52 4.35 3bdoA9 MET 87 HB2 -0.12 -0.02 0.06 -0.04 2.15 2.03 3bdoA9 MET 87 HB3 -0.13 0.05 -0.28 -0.04 2.03 1.63 3bdoA9 MET 87 HG2 -0.02 -0.05 -0.23 -0.04 2.63 2.28 3bdoA9 MET 87 HG3 -0.03 0.05 -0.48 -0.04 2.56 2.06 3bdoA9 MET 87 HE3 -0.04 -0.00 -0.09 -0.04 2.10 1.93 3bdoA9 VAL 88 H -0.02 0.17 0.10 -0.55 8.24 7.93 3bdoA9 VAL 88 HA 0.05 -0.01 0.54 -0.75 4.13 3.96 3bdoA9 VAL 88 HB 0.05 -0.08 0.22 -0.04 2.12 2.26 3bdoA9 VAL 88 HG13 -0.01 0.00 0.18 -0.04 0.97 1.11 3bdoA9 VAL 88 HG23 0.02 0.06 0.08 -0.04 0.95 1.06 3bdoA9 GLY 89 H 0.02 0.24 0.07 -0.55 8.43 8.21 3bdoA9 GLY 89 HA2 -0.00 0.03 0.81 -0.51 4.01 4.33 3bdoA9 GLY 89 HA3 -0.02 0.04 0.27 -0.51 4.01 3.80 3bdoA9 THR 90 H -0.08 0.52 0.02 -0.55 8.28 8.20 3bdoA9 THR 90 HA -0.06 0.12 0.85 -0.75 4.39 4.54 3bdoA9 THR 90 HB -0.42 -0.12 -0.11 -0.04 4.32 3.63 3bdoA9 THR 90 HG23 -0.09 0.08 -0.32 -0.04 1.22 0.84 3bdoA9 PHE 91 H -0.07 0.57 0.16 -0.55 8.34 8.45 3bdoA9 PHE 91 HA -0.23 0.47 1.14 -0.75 4.62 5.25 3bdoA9 PHE 91 HB2 -0.07 -0.02 -0.05 -0.04 3.15 2.97 3bdoA9 PHE 91 HB3 -0.06 0.15 0.03 -0.04 3.06 3.13 3bdoA9 PHE 91 HD2 0.01 0.00 -0.21 -0.04 7.28 7.03 3bdoA9 PHE 91 HE2 0.03 -0.06 -0.09 -0.04 7.38 7.23 3bdoA9 PHE 91 HZ 0.05 0.02 -0.10 -0.04 7.32 7.24 3bdoA9 TYR 92 H -0.75 0.30 0.36 -0.55 8.29 7.66 3bdoA9 TYR 92 HA -0.24 -0.03 0.94 -0.75 4.56 4.47 3bdoA9 TYR 92 HB2 -0.10 -0.04 0.02 -0.04 3.06 2.89 3bdoA9 TYR 92 HB3 -0.08 -0.04 0.13 -0.04 2.98 2.95 3bdoA9 TYR 92 HD2 -0.00 -0.11 0.13 -0.04 7.15 7.12 3bdoA9 TYR 92 HE2 0.03 0.01 -0.19 -0.04 6.85 6.65 3bdoA9 ARG 93 H 0.03 0.20 0.22 -0.55 8.46 8.35 3bdoA9 ARG 93 HA 0.04 0.22 0.97 -0.75 4.34 4.82 3bdoA9 ARG 93 HB2 0.12 0.07 0.28 -0.04 1.90 2.33 3bdoA9 ARG 93 HB3 0.11 0.01 -0.01 -0.04 1.80 1.86 3bdoA9 ARG 93 HG2 0.06 -0.03 -0.10 -0.04 1.67 1.55 3bdoA9 ARG 93 HG3 0.10 0.08 0.07 -0.04 1.67 1.88 3bdoA9 ARG 93 HD2 0.13 0.06 0.02 -0.04 3.22 3.39 3bdoA9 ARG 93 HD3 0.08 -0.18 0.10 -0.04 3.22 3.18 3bdoA9 THR 94 H 0.04 0.06 0.00 -0.55 8.28 7.83 3bdoA9 THR 94 HA -0.09 0.16 0.62 -0.75 4.39 4.33 3bdoA9 THR 94 HB -0.07 0.21 0.12 -0.04 4.32 4.53 3bdoA9 THR 94 HG23 -0.02 -0.01 0.01 -0.04 1.22 1.16 3bdoA9 PRO 95 HA -0.08 0.06 0.39 -0.51 4.44 4.29 3bdoA9 PRO 95 HB2 -0.19 0.07 -0.00 -0.04 2.28 2.12 3bdoA9 PRO 95 HB3 -0.33 -0.01 -0.00 -0.04 2.02 1.63 3bdoA9 PRO 95 HG2 -0.29 0.04 -0.09 -0.04 2.03 1.65 3bdoA9 PRO 95 HG3 -0.76 0.11 -0.08 -0.04 2.03 1.26 3bdoA9 PRO 95 HD2 -0.26 0.07 0.01 -0.04 3.68 3.46 3bdoA9 PRO 95 HD3 -0.64 0.13 -0.20 -0.04 3.65 2.90 3bdoA9 SER 96 H -0.12 0.03 -0.45 -0.55 8.46 7.37 3bdoA9 SER 96 HA -0.07 0.21 0.57 -0.75 4.49 4.44 3bdoA9 SER 96 HB2 -0.09 -0.09 -0.28 -0.04 3.95 3.44 3bdoA9 SER 96 HB3 -0.07 0.04 -0.19 -0.04 3.93 3.68 3bdoA9 PRO 97 HA -0.05 0.04 0.49 -0.51 4.44 4.42 3bdoA9 PRO 97 HB2 -0.03 0.06 0.07 -0.04 2.28 2.34 3bdoA9 PRO 97 HB3 -0.04 0.03 0.09 -0.04 2.02 2.06 3bdoA9 PRO 97 HG2 -0.03 0.06 0.14 -0.04 2.03 2.15 3bdoA9 PRO 97 HG3 -0.03 0.06 0.09 -0.04 2.03 2.10 3bdoA9 PRO 97 HD2 -0.05 0.11 0.15 -0.04 3.68 3.85 3bdoA9 PRO 97 HD3 -0.05 0.16 0.15 -0.04 3.65 3.86 3bdoA9 ASP 98 H -0.04 0.16 0.26 -0.55 8.40 8.24 3bdoA9 ASP 98 HA -0.02 0.02 0.36 -0.75 4.63 4.23 3bdoA9 ASP 98 HB2 -0.02 -0.03 -0.47 -0.04 2.71 2.15 3bdoA9 ASP 98 HB3 -0.02 0.05 0.31 -0.04 2.70 2.99 3bdoA9 ALA 99 H -0.05 0.12 -0.22 -0.55 8.40 7.70 3bdoA9 ALA 99 HA -0.05 0.20 0.36 -0.75 4.34 4.10 3bdoA9 ALA 99 HB3 -0.09 -0.04 -0.01 -0.04 1.41 1.23 3bdoA9 LYS 100 H -0.07 0.14 0.06 -0.55 8.42 8.01 3bdoA9 LYS 100 HA -0.02 0.17 0.62 -0.75 4.32 4.34 3bdoA9 LYS 100 HB2 -0.03 0.07 0.15 -0.04 1.87 2.02 3bdoA9 LYS 100 HB3 -0.01 0.01 0.16 -0.04 1.79 1.91 3bdoA9 LYS 100 HG2 -0.02 0.02 0.02 -0.04 1.46 1.44 3bdoA9 LYS 100 HG3 -0.03 -0.04 -0.06 -0.04 1.46 1.29 3bdoA9 LYS 100 HD2 -0.03 0.01 0.01 -0.04 1.69 1.63 3bdoA9 LYS 100 HD3 -0.06 -0.06 0.05 -0.04 1.68 1.57 3bdoA9 LYS 100 HE2 -0.03 -0.01 0.01 -0.04 2.99 2.91 3bdoA9 LYS 100 HE3 -0.03 0.05 0.03 -0.04 2.99 3.00 3bdoA9 ALA 101 H -0.04 0.02 -0.81 -0.55 8.40 7.02 3bdoA9 ALA 101 HA -0.01 0.11 0.49 -0.75 4.34 4.18 3bdoA9 ALA 101 HB3 0.04 -0.03 -0.12 -0.04 1.41 1.26 3bdoA9 PHE 102 H 0.15 0.26 0.33 -0.55 8.34 8.52 3bdoA9 PHE 102 HA -0.00 0.20 0.88 -0.75 4.62 4.94 3bdoA9 PHE 102 HB2 -0.04 -0.25 -0.21 -0.04 3.15 2.61 3bdoA9 PHE 102 HB3 -0.03 0.19 0.17 -0.04 3.06 3.35 3bdoA9 PHE 102 HD2 -0.03 -0.02 -0.10 -0.04 7.28 7.09 3bdoA9 PHE 102 HE2 -0.01 -0.03 -0.19 -0.04 7.38 7.11 3bdoA9 PHE 102 HZ -0.00 0.00 -0.13 -0.04 7.32 7.15 3bdoA9 ILE 103 H 0.16 0.00 0.21 -0.55 8.25 8.08 3bdoA9 ILE 103 HA 0.10 0.08 0.52 -0.75 4.18 4.12 3bdoA9 ILE 103 HB 0.09 -0.11 -0.03 -0.04 1.89 1.79 3bdoA9 ILE 103 HG12 0.01 0.09 -0.46 -0.04 1.49 1.09 3bdoA9 ILE 103 HG13 0.12 -0.18 -0.05 -0.04 1.21 1.07 3bdoA9 ILE 103 HG23 0.03 0.07 0.23 -0.04 0.93 1.22 3bdoA9 ILE 103 HD13 0.23 -0.04 -0.07 -0.04 0.88 0.96 3bdoA9 GLU 104 H 0.07 0.25 0.15 -0.55 8.60 8.51 3bdoA9 GLU 104 HA 0.08 0.14 0.82 -0.75 4.29 4.57 3bdoA9 GLU 104 HB2 0.05 0.00 -0.11 -0.04 2.09 2.00 3bdoA9 GLU 104 HB3 0.04 0.12 -0.17 -0.04 1.99 1.94 3bdoA9 GLU 104 HG2 0.05 -0.01 0.04 -0.04 2.34 2.38 3bdoA9 GLU 104 HG3 0.07 0.06 0.00 -0.04 2.34 2.44 3bdoA9 VAL 105 H 0.05 0.13 -0.02 -0.55 8.24 7.85 3bdoA9 VAL 105 HA 0.03 -0.04 -0.21 -0.75 4.13 3.16 3bdoA9 VAL 105 HB 0.02 -0.01 0.11 -0.04 2.12 2.20 3bdoA9 VAL 105 HG13 0.02 0.01 -0.01 -0.04 0.97 0.95 3bdoA9 VAL 105 HG23 0.03 -0.04 -0.26 -0.04 0.95 0.63 3bdoA9 GLY 106 H 0.03 0.06 0.27 -0.55 8.43 8.25 3bdoA9 GLY 106 HA2 0.01 0.01 0.30 -0.51 4.01 3.83 3bdoA9 GLY 106 HA3 0.02 0.16 0.87 -0.51 4.01 4.54 3bdoA9 GLN 107 H 0.03 0.24 0.31 -0.55 8.47 8.50 3bdoA9 GLN 107 HA 0.03 0.10 0.58 -0.75 4.36 4.31 3bdoA9 GLN 107 HB2 0.05 -0.13 0.30 -0.04 2.15 2.33 3bdoA9 GLN 107 HB3 0.03 -0.09 0.24 -0.04 2.02 2.17 3bdoA9 GLN 107 HG2 0.05 0.04 0.06 -0.04 2.40 2.51 3bdoA9 GLN 107 HG3 0.07 0.10 0.15 -0.04 2.39 2.67 3bdoA9 GLN 107 HE21 0.03 -0.01 0.04 -0.04 6.97 6.99 3bdoA9 GLN 107 HE22 0.03 0.09 -0.12 -0.04 7.69 7.65 3bdoA9 LYS 108 H 0.01 0.20 0.27 -0.55 8.42 8.35 3bdoA9 LYS 108 HA -0.00 0.19 0.74 -0.75 4.32 4.50 3bdoA9 LYS 108 HB2 0.01 -0.04 0.27 -0.04 1.87 2.07 3bdoA9 LYS 108 HB3 -0.00 0.01 0.17 -0.04 1.79 1.93 3bdoA9 LYS 108 HG2 -0.00 -0.01 0.02 -0.04 1.46 1.43 3bdoA9 LYS 108 HG3 0.00 0.03 -0.02 -0.04 1.46 1.43 3bdoA9 LYS 108 HD2 0.01 0.05 0.10 -0.04 1.69 1.80 3bdoA9 LYS 108 HD3 0.00 -0.03 0.06 -0.04 1.68 1.67 3bdoA9 LYS 108 HE2 0.00 -0.02 0.01 -0.04 2.99 2.94 3bdoA9 LYS 108 HE3 0.00 0.02 0.02 -0.04 2.99 2.99 3bdoA9 VAL 109 H -0.02 0.44 0.30 -0.55 8.24 8.41 3bdoA9 VAL 109 HA -0.00 0.10 0.54 -0.75 4.13 4.01 3bdoA9 VAL 109 HB -0.01 0.08 0.05 -0.04 2.12 2.21 3bdoA9 VAL 109 HG13 -0.06 0.02 -0.01 -0.04 0.97 0.88 3bdoA9 VAL 109 HG23 -0.03 -0.05 -0.18 -0.04 0.95 0.64 3bdoA9 ASN 110 H -0.01 0.17 0.09 -0.55 8.53 8.23 3bdoA9 ASN 110 HA -0.03 -0.03 0.63 -0.75 4.76 4.57 3bdoA9 ASN 110 HB2 -0.01 0.02 -0.04 -0.04 2.88 2.81 3bdoA9 ASN 110 HB3 -0.01 0.02 -0.01 -0.04 2.79 2.75 3bdoA9 ASN 110 HD21 -0.01 -0.07 0.01 -0.04 7.03 6.91 3bdoA9 ASN 110 HD22 -0.01 0.02 -0.07 -0.04 7.74 7.64 3bdoA9 VAL 111 H -0.03 0.05 -0.05 -0.55 8.24 7.66 3bdoA9 VAL 111 HA -0.01 0.05 0.06 -0.75 4.13 3.48 3bdoA9 VAL 111 HB -0.00 0.12 -0.10 -0.04 2.12 2.10 3bdoA9 VAL 111 HG13 -0.01 -0.05 -0.36 -0.04 0.97 0.52 3bdoA9 VAL 111 HG23 -0.01 -0.01 0.03 -0.04 0.95 0.92 3bdoA9 GLY 112 H -0.00 0.14 0.21 -0.55 8.43 8.24 3bdoA9 GLY 112 HA2 0.00 0.00 0.35 -0.51 4.01 3.86 3bdoA9 GLY 112 HA3 0.00 0.20 0.94 -0.51 4.01 4.64 3bdoA9 ASP 113 H -0.00 -0.10 0.14 -0.55 8.40 7.89 3bdoA9 ASP 113 HA 0.02 0.27 0.93 -0.75 4.63 5.09 3bdoA9 ASP 113 HB2 0.01 0.20 0.10 -0.04 2.71 2.97 3bdoA9 ASP 113 HB3 0.00 -0.05 0.21 -0.04 2.70 2.82 3bdoA9 THR 114 H 0.03 0.24 0.23 -0.55 8.28 8.22 3bdoA9 THR 114 HA -0.07 0.45 1.02 -0.75 4.39 5.04 3bdoA9 THR 114 HB 0.20 0.05 -0.00 -0.04 4.32 4.53 3bdoA9 THR 114 HG23 -0.19 0.02 -0.11 -0.04 1.22 0.90 3bdoA9 LEU 115 H -0.29 0.41 0.17 -0.55 8.37 8.11 3bdoA9 LEU 115 HA -0.11 0.25 0.97 -0.75 4.35 4.70 3bdoA9 LEU 115 HB2 -0.11 -0.09 0.14 -0.04 1.64 1.54 3bdoA9 LEU 115 HB3 -0.03 -0.01 0.01 -0.04 1.64 1.57 3bdoA9 LEU 115 HG -0.04 -0.07 -0.41 -0.04 1.64 1.08 3bdoA9 LEU 115 HD13 0.07 -0.03 -0.16 -0.04 0.93 0.77 3bdoA9 LEU 115 HD23 -0.00 0.02 -0.09 -0.04 0.89 0.77 3bdoA9 CYS 116 H -0.30 0.11 0.21 -0.55 8.50 7.98 3bdoA9 CYS 116 HA -0.60 0.22 0.82 -0.75 4.58 4.26 3bdoA9 CYS 116 HB2 -0.54 0.35 0.32 -0.04 2.97 3.06 3bdoA9 CYS 116 HB3 -0.00 -0.02 -0.12 -0.04 2.97 2.79 3bdoA9 ILE 117 H -0.24 0.40 0.22 -0.55 8.25 8.08 3bdoA9 ILE 117 HA -0.03 0.16 0.72 -0.75 4.18 4.27 3bdoA9 ILE 117 HB 0.08 -0.03 0.05 -0.04 1.89 1.95 3bdoA9 ILE 117 HG12 0.60 0.05 -0.30 -0.04 1.49 1.80 3bdoA9 ILE 117 HG13 0.24 -0.06 -0.17 -0.04 1.21 1.17 3bdoA9 ILE 117 HG23 0.16 -0.01 -0.10 -0.04 0.93 0.95 3bdoA9 ILE 117 HD13 0.21 0.02 -0.27 -0.04 0.88 0.80 3bdoA9 VAL 118 H -0.04 0.39 0.07 -0.55 8.24 8.11 3bdoA9 VAL 118 HA -0.05 0.35 0.83 -0.75 4.13 4.50 3bdoA9 VAL 118 HB -0.01 -0.02 0.07 -0.04 2.12 2.13 3bdoA9 VAL 118 HG13 -0.02 -0.03 0.14 -0.04 0.97 1.02 3bdoA9 VAL 118 HG23 0.00 -0.01 -0.01 -0.04 0.95 0.89 3bdoA9 GLU 119 H -0.17 0.21 -0.53 -0.55 8.60 7.57 3bdoA9 GLU 119 HA -0.00 0.23 0.05 -0.75 4.29 3.81 3bdoA9 GLU 119 HB2 -0.33 0.06 -0.10 -0.04 2.09 1.68 3bdoA9 GLU 119 HB3 -0.05 -0.04 -0.04 -0.04 1.99 1.82 3bdoA9 GLU 119 HG2 0.09 -0.06 -0.66 -0.04 2.34 1.66 3bdoA9 GLU 119 HG3 0.28 -0.01 -0.20 -0.04 2.34 2.37 3bdoA9 ALA 120 H -0.01 0.50 0.32 -0.55 8.40 8.67 3bdoA9 ALA 120 HA -0.01 0.09 1.03 -0.75 4.34 4.69 3bdoA9 ALA 120 HB3 -0.02 0.04 0.03 -0.04 1.41 1.41 3bdoA9 MET 121 H 0.00 0.24 0.17 -0.55 8.47 8.34 3bdoA9 MET 121 HA 0.00 0.06 0.32 -0.75 4.52 4.15 3bdoA9 MET 121 HB2 -0.00 -0.02 0.14 -0.04 2.15 2.23 3bdoA9 MET 121 HB3 -0.00 -0.02 -0.39 -0.04 2.03 1.57 3bdoA9 MET 121 HG2 0.01 -0.03 -0.11 -0.04 2.63 2.46 3bdoA9 MET 121 HG3 0.00 -0.06 0.06 -0.04 2.56 2.52 3bdoA9 MET 121 HE3 0.00 -0.02 -0.03 -0.04 2.10 2.02 3bdoA9 LYS 122 H 0.02 0.02 -0.28 -0.55 8.42 7.62 3bdoA9 LYS 122 HA 0.04 -0.00 0.15 -0.75 4.32 3.76 3bdoA9 LYS 122 HB2 0.02 -0.03 -0.42 -0.04 1.87 1.40 3bdoA9 LYS 122 HB3 0.02 0.12 0.34 -0.04 1.79 2.23 3bdoA9 LYS 122 HG2 0.03 -0.03 -0.00 -0.04 1.46 1.42 3bdoA9 LYS 122 HG3 0.02 0.01 0.04 -0.04 1.46 1.50 3bdoA9 LYS 122 HD2 0.03 0.01 0.13 -0.04 1.69 1.82 3bdoA9 LYS 122 HD3 0.05 -0.05 -0.00 -0.04 1.68 1.64 3bdoA9 LYS 122 HE2 0.03 0.02 0.00 -0.04 2.99 3.00 3bdoA9 LYS 122 HE3 0.04 -0.02 -0.02 -0.04 2.99 2.95 3bdoA9 MET 123 H 0.02 0.03 -0.47 -0.55 8.47 7.51 3bdoA9 MET 123 HA 0.04 0.14 0.71 -0.75 4.52 4.66 3bdoA9 MET 123 HB2 0.01 0.08 -0.09 -0.04 2.15 2.12 3bdoA9 MET 123 HB3 0.02 0.03 -0.06 -0.04 2.03 1.98 3bdoA9 MET 123 HG2 0.02 0.06 -1.05 -0.04 2.63 1.62 3bdoA9 MET 123 HG3 0.01 0.03 -0.22 -0.04 2.56 2.34 3bdoA9 MET 123 HE3 0.01 -0.01 -0.04 -0.04 2.10 2.02 3bdoA9 MET 124 H 0.06 0.20 0.04 -0.55 8.47 8.22 3bdoA9 MET 124 HA 0.06 -0.09 0.33 -0.75 4.52 4.07 3bdoA9 MET 124 HB2 0.11 -0.02 -0.10 -0.04 2.15 2.10 3bdoA9 MET 124 HB3 0.14 0.02 0.01 -0.04 2.03 2.16 3bdoA9 MET 124 HG2 0.06 0.04 0.07 -0.04 2.63 2.76 3bdoA9 MET 124 HG3 0.05 0.02 0.11 -0.04 2.56 2.70 3bdoA9 MET 124 HE3 0.02 0.03 0.01 -0.04 2.10 2.13 3bdoA9 ASN 125 H 0.02 -0.04 -0.10 -0.55 8.53 7.87 3bdoA9 ASN 125 HA 0.02 0.25 0.87 -0.75 4.76 5.15 3bdoA9 ASN 125 HB2 -0.00 0.07 -0.02 -0.04 2.88 2.89 3bdoA9 ASN 125 HB3 -0.01 -0.02 0.09 -0.04 2.79 2.82 3bdoA9 ASN 125 HD21 0.00 0.02 -0.10 -0.04 7.03 6.91 3bdoA9 ASN 125 HD22 0.00 0.01 -0.03 -0.04 7.74 7.68 3bdoA9 GLN 126 H 0.06 0.21 -0.07 -0.55 8.47 8.12 3bdoA9 GLN 126 HA -0.06 0.07 0.41 -0.75 4.36 4.03 3bdoA9 GLN 126 HB2 0.09 0.05 -0.03 -0.04 2.15 2.22 3bdoA9 GLN 126 HB3 0.21 -0.03 0.04 -0.04 2.02 2.20 3bdoA9 GLN 126 HG2 0.04 -0.06 0.09 -0.04 2.40 2.43 3bdoA9 GLN 126 HG3 0.04 0.06 -0.03 -0.04 2.39 2.42 3bdoA9 GLN 126 HE21 0.05 -0.01 0.02 -0.04 6.97 6.98 3bdoA9 GLN 126 HE22 0.05 0.02 -0.01 -0.04 7.69 7.71 3bdoA9 ILE 127 H -0.17 0.43 0.45 -0.55 8.25 8.40 3bdoA9 ILE 127 HA -0.04 0.10 0.54 -0.75 4.18 4.03 3bdoA9 ILE 127 HB -0.10 -0.26 0.19 -0.04 1.89 1.68 3bdoA9 ILE 127 HG12 -0.07 0.10 0.18 -0.04 1.49 1.66 3bdoA9 ILE 127 HG13 -0.02 -0.04 0.02 -0.04 1.21 1.14 3bdoA9 ILE 127 HG23 -0.01 -0.00 -0.13 -0.04 0.93 0.75 3bdoA9 ILE 127 HD13 -0.01 0.03 0.03 -0.04 0.88 0.88 3bdoA9 GLU 128 H -0.02 0.16 0.17 -0.55 8.60 8.36 3bdoA9 GLU 128 HA -0.02 0.47 0.89 -0.75 4.29 4.88 3bdoA9 GLU 128 HB2 -0.00 -0.05 0.14 -0.04 2.09 2.14 3bdoA9 GLU 128 HB3 0.00 -0.00 -0.02 -0.04 1.99 1.93 3bdoA9 GLU 128 HG2 0.01 0.14 -0.02 -0.04 2.34 2.42 3bdoA9 GLU 128 HG3 -0.00 0.03 -0.09 -0.04 2.34 2.24 3bdoA9 ALA 129 H -0.01 0.30 -0.17 -0.55 8.40 7.96 3bdoA9 ALA 129 HA 0.00 0.02 0.15 -0.75 4.34 3.76 3bdoA9 ALA 129 HB3 -0.02 -0.05 -0.29 -0.04 1.41 1.01 3bdoA9 ASP 130 H 0.07 0.10 0.11 -0.55 8.40 8.13 3bdoA9 ASP 130 HA 0.04 0.22 0.82 -0.75 4.63 4.95 3bdoA9 ASP 130 HB2 0.09 0.03 0.07 -0.04 2.71 2.85 3bdoA9 ASP 130 HB3 0.17 0.01 -0.04 -0.04 2.70 2.80 3bdoA9 LYS 131 H -0.03 -0.02 -0.14 -0.55 8.42 7.67 3bdoA9 LYS 131 HA -0.02 0.05 0.46 -0.75 4.32 4.05 3bdoA9 LYS 131 HB2 0.06 0.17 -0.02 -0.04 1.87 2.04 3bdoA9 LYS 131 HB3 0.04 -0.07 -0.14 -0.04 1.79 1.58 3bdoA9 LYS 131 HG2 -0.08 0.23 -0.46 -0.04 1.46 1.11 3bdoA9 LYS 131 HG3 0.00 -0.03 -0.01 -0.04 1.46 1.39 3bdoA9 LYS 131 HD2 0.11 -0.04 -0.04 -0.04 1.69 1.68 3bdoA9 LYS 131 HD3 0.18 -0.03 -0.09 -0.04 1.68 1.69 3bdoA9 LYS 131 HE2 0.04 0.04 -0.06 -0.04 2.99 2.97 3bdoA9 LYS 131 HE3 -0.00 0.08 -0.06 -0.04 2.99 2.97 3bdoA9 SER 132 H -0.05 0.12 0.07 -0.55 8.46 8.06 3bdoA9 SER 132 HA -0.07 -0.03 0.29 -0.75 4.49 3.93 3bdoA9 SER 132 HB2 -0.03 0.16 0.09 -0.04 3.95 4.13 3bdoA9 SER 132 HB3 -0.03 -0.10 0.19 -0.04 3.93 3.95 3bdoA9 GLY 133 H -0.10 0.23 0.16 -0.55 8.43 8.17 3bdoA9 GLY 133 HA2 -0.07 0.16 0.51 -0.51 4.01 4.10 3bdoA9 GLY 133 HA3 -0.17 0.04 0.19 -0.51 4.01 3.55 3bdoA9 THR 134 H -0.03 0.52 0.02 -0.55 8.28 8.24 3bdoA9 THR 134 HA -0.01 0.45 1.01 -0.75 4.39 5.09 3bdoA9 THR 134 HB -0.00 -0.06 0.13 -0.04 4.32 4.34 3bdoA9 THR 134 HG23 0.01 -0.01 -0.19 -0.04 1.22 0.98 3bdoA9 VAL 135 H 0.01 0.49 0.24 -0.55 8.24 8.44 3bdoA9 VAL 135 HA 0.04 0.26 0.61 -0.75 4.13 4.29 3bdoA9 VAL 135 HB 0.04 -0.18 0.01 -0.04 2.12 1.95 3bdoA9 VAL 135 HG13 0.06 -0.05 -0.34 -0.04 0.97 0.60 3bdoA9 VAL 135 HG23 0.05 0.01 0.03 -0.04 0.95 1.00 3bdoA9 LYS 136 H 0.03 0.84 0.36 -0.55 8.42 9.10 3bdoA9 LYS 136 HA 0.02 0.21 0.96 -0.75 4.32 4.75 3bdoA9 LYS 136 HB2 0.02 -0.10 -0.14 -0.04 1.87 1.61 3bdoA9 LYS 136 HB3 0.01 0.01 0.04 -0.04 1.79 1.81 3bdoA9 LYS 136 HG2 0.02 0.15 -0.29 -0.04 1.46 1.30 3bdoA9 LYS 136 HG3 0.02 0.02 -0.16 -0.04 1.46 1.29 3bdoA9 LYS 136 HD2 0.01 -0.02 0.08 -0.04 1.69 1.72 3bdoA9 LYS 136 HD3 0.01 0.04 -0.01 -0.04 1.68 1.68 3bdoA9 LYS 136 HE2 0.01 0.05 -0.01 -0.04 2.99 3.00 3bdoA9 LYS 136 HE3 0.01 -0.04 0.01 -0.04 2.99 2.93 3bdoA9 ALA 137 H 0.03 0.19 0.30 -0.55 8.40 8.36 3bdoA9 ALA 137 HA 0.02 0.04 0.39 -0.75 4.34 4.03 3bdoA9 ALA 137 HB3 0.00 0.03 -0.11 -0.04 1.41 1.29 3bdoA9 ILE 138 H 0.01 0.22 0.10 -0.55 8.25 8.02 3bdoA9 ILE 138 HA -0.10 0.30 1.17 -0.75 4.18 4.79 3bdoA9 ILE 138 HB -0.02 0.22 0.31 -0.04 1.89 2.36 3bdoA9 ILE 138 HG12 0.05 -0.00 0.16 -0.04 1.49 1.66 3bdoA9 ILE 138 HG13 0.14 0.02 0.11 -0.04 1.21 1.43 3bdoA9 ILE 138 HG23 0.00 -0.04 -0.04 -0.04 0.93 0.81 3bdoA9 ILE 138 HD13 0.10 0.02 -0.16 -0.04 0.88 0.81 3bdoA9 LEU 139 H -0.10 0.18 -0.04 -0.55 8.37 7.87 3bdoA9 LEU 139 HA -0.06 -0.02 0.27 -0.75 4.35 3.79 3bdoA9 LEU 139 HB2 -0.12 0.17 -0.19 -0.04 1.64 1.46 3bdoA9 LEU 139 HB3 -0.08 0.02 -0.00 -0.04 1.64 1.54 3bdoA9 LEU 139 HG -0.07 -0.10 -0.16 -0.04 1.64 1.27 3bdoA9 LEU 139 HD13 -0.05 0.00 -0.06 -0.04 0.93 0.78 3bdoA9 LEU 139 HD23 -0.04 -0.02 -0.10 -0.04 0.89 0.69 3bdoA9 VAL 140 H -0.28 0.01 -0.57 -0.55 8.24 6.85 3bdoA9 VAL 140 HA -0.11 0.14 0.80 -0.75 4.13 4.20 3bdoA9 VAL 140 HB -0.69 -0.21 0.01 -0.04 2.12 1.19 3bdoA9 VAL 140 HG13 -0.07 0.00 -0.23 -0.04 0.97 0.62 3bdoA9 VAL 140 HG23 -0.19 0.01 -0.14 -0.04 0.95 0.59 3bdoA9 GLU 141 H -0.02 0.15 0.12 -0.55 8.60 8.30 3bdoA9 GLU 141 HA 0.04 0.02 0.52 -0.75 4.29 4.12 3bdoA9 GLU 141 HB2 0.03 -0.02 0.20 -0.04 2.09 2.26 3bdoA9 GLU 141 HB3 0.06 0.10 0.08 -0.04 1.99 2.19 3bdoA9 GLU 141 HG2 0.03 -0.01 0.04 -0.04 2.34 2.36 3bdoA9 GLU 141 HG3 0.01 0.01 0.06 -0.04 2.34 2.37 3bdoA9 SER 142 H 0.18 0.18 0.28 -0.55 8.46 8.55 3bdoA9 SER 142 HA 0.69 -0.01 0.21 -0.75 4.49 4.62 3bdoA9 SER 142 HB2 0.22 -0.19 0.09 -0.04 3.95 4.03 3bdoA9 SER 142 HB3 0.42 0.03 0.12 -0.04 3.93 4.45 3bdoA9 GLY 143 H 0.44 0.04 0.37 -0.55 8.43 8.73 3bdoA9 GLY 143 HA2 0.33 -0.07 0.42 -0.51 4.01 4.18 3bdoA9 GLY 143 HA3 0.12 0.02 0.49 -0.51 4.01 4.13 3bdoA9 GLN 144 H 0.33 0.25 0.08 -0.55 8.47 8.57 3bdoA9 GLN 144 HA 0.16 0.08 0.74 -0.75 4.36 4.58 3bdoA9 GLN 144 HB2 0.10 0.01 0.05 -0.04 2.15 2.27 3bdoA9 GLN 144 HB3 0.08 -0.08 0.13 -0.04 2.02 2.10 3bdoA9 GLN 144 HG2 0.14 0.23 -0.79 -0.04 2.40 1.95 3bdoA9 GLN 144 HG3 0.08 -0.19 -0.02 -0.04 2.39 2.22 3bdoA9 GLN 144 HE21 0.06 -0.05 -0.01 -0.04 6.97 6.93 3bdoA9 GLN 144 HE22 0.05 -0.10 0.05 -0.04 7.69 7.65 3bdoA9 PRO 145 HA 0.01 -0.01 0.50 -0.51 4.44 4.44 3bdoA9 PRO 145 HB2 0.03 0.02 0.01 -0.04 2.28 2.30 3bdoA9 PRO 145 HB3 0.03 0.06 0.16 -0.04 2.02 2.23 3bdoA9 PRO 145 HG2 0.05 0.04 0.08 -0.04 2.03 2.15 3bdoA9 PRO 145 HG3 0.06 0.01 0.08 -0.04 2.03 2.14 3bdoA9 PRO 145 HD2 0.06 0.12 0.21 -0.04 3.68 4.04 3bdoA9 PRO 145 HD3 0.10 0.14 0.21 -0.04 3.65 4.07 3bdoA9 VAL 146 H 0.01 0.72 0.48 -0.55 8.24 8.89 3bdoA9 VAL 146 HA 0.01 0.08 0.48 -0.75 4.13 3.94 3bdoA9 VAL 146 HB 0.01 -0.02 0.07 -0.04 2.12 2.14 3bdoA9 VAL 146 HG13 -0.01 0.04 0.04 -0.04 0.97 1.00 3bdoA9 VAL 146 HG23 0.03 0.03 -0.40 -0.04 0.95 0.56 3bdoA9 GLU 147 H 0.01 0.22 0.15 -0.55 8.60 8.43 3bdoA9 GLU 147 HA 0.05 0.07 0.88 -0.75 4.29 4.53 3bdoA9 GLU 147 HB2 0.02 0.11 -0.08 -0.04 2.09 2.10 3bdoA9 GLU 147 HB3 0.05 -0.05 0.09 -0.04 1.99 2.04 3bdoA9 GLU 147 HG2 0.02 0.03 -0.13 -0.04 2.34 2.23 3bdoA9 GLU 147 HG3 0.02 -0.18 -0.67 -0.04 2.34 1.47 3bdoA9 PHE 148 H 0.18 0.03 -0.04 -0.55 8.34 7.96 3bdoA9 PHE 148 HA -0.02 0.44 0.14 -0.75 4.62 4.43 3bdoA9 PHE 148 HB2 -0.01 -0.13 0.03 -0.04 3.15 3.00 3bdoA9 PHE 148 HB3 -0.01 -0.01 0.00 -0.04 3.06 3.00 3bdoA9 PHE 148 HD2 -0.02 0.08 -0.08 -0.04 7.28 7.23 3bdoA9 PHE 148 HE2 -0.02 -0.03 0.00 -0.04 7.38 7.29 3bdoA9 PHE 148 HZ -0.02 -0.03 0.00 -0.04 7.32 7.23 3bdoA9 ASP 149 H -0.04 0.33 -0.05 -0.55 8.40 8.09 3bdoA9 ASP 149 HA -0.31 -0.03 0.20 -0.75 4.63 3.73 3bdoA9 ASP 149 HB2 -0.77 -0.05 -0.47 -0.04 2.71 1.37 3bdoA9 ASP 149 HB3 -0.27 0.07 0.20 -0.04 2.70 2.66 3bdoA9 GLU 150 H -0.03 0.14 -0.31 -0.55 8.60 7.85 3bdoA9 GLU 150 HA -0.07 0.24 0.81 -0.75 4.29 4.51 3bdoA9 GLU 150 HB2 -0.03 0.05 -0.03 -0.04 2.09 2.04 3bdoA9 GLU 150 HB3 -0.01 -0.01 0.21 -0.04 1.99 2.13 3bdoA9 GLU 150 HG2 -0.04 -0.08 0.07 -0.04 2.34 2.26 3bdoA9 GLU 150 HG3 -0.07 0.11 -0.15 -0.04 2.34 2.18 3bdoA9 PRO 151 HA -0.08 -0.16 0.17 -0.51 4.44 3.86 3bdoA9 PRO 151 HB2 -0.08 0.07 -0.00 -0.04 2.28 2.23 3bdoA9 PRO 151 HB3 -0.08 -0.05 -0.06 -0.04 2.02 1.80 3bdoA9 PRO 151 HG2 -0.07 0.08 0.01 -0.04 2.03 2.01 3bdoA9 PRO 151 HG3 -0.08 0.01 -0.02 -0.04 2.03 1.90 3bdoA9 PRO 151 HD2 -0.08 0.28 0.13 -0.04 3.68 3.96 3bdoA9 PRO 151 HD3 -0.10 0.04 -0.55 -0.04 3.65 3.00 3bdoA9 LEU 152 H -0.12 -0.01 -0.20 -0.55 8.37 7.50 3bdoA9 LEU 152 HA -0.37 0.19 0.91 -0.75 4.35 4.32 3bdoA9 LEU 152 HB2 -0.53 -0.09 0.06 -0.04 1.64 1.04 3bdoA9 LEU 152 HB3 -1.06 0.06 -0.01 -0.04 1.64 0.59 3bdoA9 LEU 152 HG -0.11 -0.03 -0.03 -0.04 1.64 1.43 3bdoA9 LEU 152 HD13 0.14 0.06 -0.03 -0.04 0.93 1.05 3bdoA9 LEU 152 HD23 -0.08 0.06 -0.06 -0.04 0.89 0.77 3bdoA9 VAL 153 H -0.09 0.17 0.01 -0.55 8.24 7.78 3bdoA9 VAL 153 HA -0.01 0.21 0.85 -0.75 4.13 4.43 3bdoA9 VAL 153 HB 0.40 0.06 0.01 -0.04 2.12 2.55 3bdoA9 VAL 153 HG13 0.15 -0.05 0.12 -0.04 0.97 1.14 3bdoA9 VAL 153 HG23 0.11 0.02 -0.17 -0.04 0.95 0.87 3bdoA9 VAL 154 H -0.01 0.86 0.45 -0.55 8.24 8.99 3bdoA9 VAL 154 HA 0.02 0.00 0.58 -0.75 4.13 3.98 3bdoA9 VAL 154 HB 0.01 -0.08 0.15 -0.04 2.12 2.16 3bdoA9 VAL 154 HG13 0.01 -0.01 -0.15 -0.04 0.97 0.77 3bdoA9 VAL 154 HG23 -0.03 -0.01 -0.12 -0.04 0.95 0.74 3bdoA9 ILE 155 H 0.11 0.30 -0.06 -0.55 8.25 8.04 3bdoA9 ILE 155 HA 0.04 0.05 0.56 -0.75 4.18 4.07 3bdoA9 ILE 155 HB 0.21 0.22 0.04 -0.04 1.89 2.31 3bdoA9 ILE 155 HG12 0.05 -0.08 -0.19 -0.04 1.49 1.23 3bdoA9 ILE 155 HG13 0.12 -0.06 -0.66 -0.04 1.21 0.57 3bdoA9 ILE 155 HG23 -0.08 0.04 -0.40 -0.04 0.93 0.44 3bdoA9 ILE 155 HD13 0.06 -0.01 -0.13 -0.04 0.88 0.77 3bdoA9 GLU 156 H 0.02 1.18 0.07 -0.55 8.60 9.31 3bdoA9 GLU 156 HA 0.03 0.42 0.41 -0.75 4.29 4.40 3bdoA9 GLU 156 HB2 0.01 0.03 0.10 -0.04 2.09 2.20 3bdoA9 GLU 156 HB3 0.00 -0.12 0.16 -0.04 1.99 1.99 3bdoA9 GLU 156 HG2 0.01 0.16 0.15 -0.04 2.34 2.63 3bdoA9 GLU 156 HG3 0.01 -0.01 0.06 -0.04 2.34 2.36