============================================================================= 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 9.444 6.367 -5.423 -99.200 -91.000 PHE 15 1.000 -2.538 0.507 2.899 -99.200 -91.000 TYR 16 0.840 -8.167 -3.706 6.049 -99.200 -91.000 PHE 26 1.000 -0.196 -8.818 0.472 -99.200 -91.000 PHE 72 1.000 -9.417 8.665 -7.775 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bdoA22 GLU 77 HA -0.00 -0.14 0.21 -0.75 4.29 3.60 2bdoA22 GLU 77 HB2 -0.01 -0.04 -0.08 -0.04 2.09 1.92 2bdoA22 GLU 77 HB3 0.00 -0.04 0.03 -0.04 1.99 1.94 2bdoA22 GLU 77 HG2 0.02 0.03 0.08 -0.04 2.34 2.42 2bdoA22 GLU 77 HG3 0.00 0.10 -0.00 -0.04 2.34 2.40 2bdoA22 ILE 78 H -0.01 0.02 0.07 -0.55 8.25 7.78 2bdoA22 ILE 78 HA -0.02 -0.01 0.31 -0.75 4.18 3.72 2bdoA22 ILE 78 HB -0.02 -0.06 0.15 -0.04 1.89 1.91 2bdoA22 ILE 78 HG12 -0.03 -0.06 -0.28 -0.04 1.49 1.08 2bdoA22 ILE 78 HG13 -0.05 0.34 -0.34 -0.04 1.21 1.11 2bdoA22 ILE 78 HG23 -0.02 -0.01 -0.04 -0.04 0.93 0.82 2bdoA22 ILE 78 HD13 -0.05 0.00 -0.24 -0.04 0.88 0.55 2bdoA22 SER 79 H -0.04 0.07 0.10 -0.55 8.46 8.05 2bdoA22 SER 79 HA -0.04 0.17 0.75 -0.75 4.49 4.62 2bdoA22 SER 79 HB2 -0.04 0.05 0.25 -0.04 3.95 4.17 2bdoA22 SER 79 HB3 -0.03 -0.01 0.17 -0.04 3.93 4.01 2bdoA22 GLY 80 H -0.11 0.67 -0.24 -0.55 8.43 8.21 2bdoA22 GLY 80 HA2 -0.56 -0.01 0.49 -0.51 4.01 3.42 2bdoA22 GLY 80 HA3 -0.23 0.06 0.32 -0.51 4.01 3.66 2bdoA22 HIS 81 H -0.28 0.46 0.24 -0.55 8.41 8.29 2bdoA22 HIS 81 HA -0.00 0.14 0.54 -0.75 4.63 4.55 2bdoA22 HIS 81 HB2 -0.00 -0.07 -0.11 -0.04 3.26 3.05 2bdoA22 HIS 81 HB3 -0.00 0.15 0.12 -0.04 3.20 3.42 2bdoA22 HIS 81 HD2 0.00 0.13 -0.17 -0.04 6.97 6.88 2bdoA22 HIS 81 HE1 0.00 0.06 -0.10 -0.04 7.75 7.67 2bdoA22 ILE 82 H 0.08 0.24 0.13 -0.55 8.25 8.16 2bdoA22 ILE 82 HA 0.04 0.06 0.97 -0.75 4.18 4.49 2bdoA22 ILE 82 HB 0.02 0.03 0.12 -0.04 1.89 2.02 2bdoA22 ILE 82 HG12 0.00 0.04 -0.06 -0.04 1.49 1.43 2bdoA22 ILE 82 HG13 0.00 0.00 -0.10 -0.04 1.21 1.08 2bdoA22 ILE 82 HG23 -0.01 0.01 -0.26 -0.04 0.93 0.63 2bdoA22 ILE 82 HD13 0.01 0.03 -0.19 -0.04 0.88 0.69 2bdoA22 VAL 83 H 0.03 0.60 0.29 -0.55 8.24 8.61 2bdoA22 VAL 83 HA 0.01 0.11 0.53 -0.75 4.13 4.02 2bdoA22 VAL 83 HB 0.01 -0.15 0.35 -0.04 2.12 2.29 2bdoA22 VAL 83 HG13 0.01 0.01 -0.12 -0.04 0.97 0.83 2bdoA22 VAL 83 HG23 0.03 -0.03 0.00 -0.04 0.95 0.91 2bdoA22 ARG 84 H 0.00 0.36 0.20 -0.55 8.46 8.46 2bdoA22 ARG 84 HA -0.02 -0.06 0.26 -0.75 4.34 3.76 2bdoA22 ARG 84 HB2 0.01 0.11 0.05 -0.04 1.90 2.03 2bdoA22 ARG 84 HB3 0.03 0.05 -0.10 -0.04 1.80 1.74 2bdoA22 ARG 84 HG2 0.03 -0.08 -0.27 -0.04 1.67 1.30 2bdoA22 ARG 84 HG3 -0.00 -0.06 -0.27 -0.04 1.67 1.29 2bdoA22 ARG 84 HD2 0.02 0.07 -0.09 -0.04 3.22 3.18 2bdoA22 ARG 84 HD3 0.01 -0.00 -0.08 -0.04 3.22 3.11 2bdoA22 SER 85 H -0.03 0.39 -0.06 -0.55 8.46 8.22 2bdoA22 SER 85 HA -0.03 0.09 0.35 -0.75 4.49 4.14 2bdoA22 SER 85 HB2 -0.02 0.07 0.08 -0.04 3.95 4.04 2bdoA22 SER 85 HB3 -0.04 0.15 0.30 -0.04 3.93 4.31 2bdoA22 PRO 86 HA -0.11 0.09 0.41 -0.51 4.44 4.32 2bdoA22 PRO 86 HB2 -0.16 -0.11 0.17 -0.04 2.28 2.14 2bdoA22 PRO 86 HB3 -0.10 0.05 0.11 -0.04 2.02 2.03 2bdoA22 PRO 86 HG2 -0.06 0.00 0.08 -0.04 2.03 2.01 2bdoA22 PRO 86 HG3 -0.05 0.08 0.11 -0.04 2.03 2.13 2bdoA22 PRO 86 HD2 -0.06 0.05 0.18 -0.04 3.68 3.80 2bdoA22 PRO 86 HD3 -0.04 0.19 0.11 -0.04 3.65 3.87 2bdoA22 MET 87 H -0.28 0.11 0.01 -0.55 8.47 7.76 2bdoA22 MET 87 HA -1.53 0.23 0.91 -0.75 4.52 3.38 2bdoA22 MET 87 HB2 -0.24 -0.04 0.14 -0.04 2.15 1.97 2bdoA22 MET 87 HB3 -0.35 0.03 -0.03 -0.04 2.03 1.64 2bdoA22 MET 87 HG2 -0.15 -0.05 -0.00 -0.04 2.63 2.39 2bdoA22 MET 87 HG3 -0.16 0.03 -0.10 -0.04 2.56 2.29 2bdoA22 MET 87 HE3 -0.04 -0.00 -0.02 -0.04 2.10 1.99 2bdoA22 VAL 88 H -0.16 0.14 0.09 -0.55 8.24 7.76 2bdoA22 VAL 88 HA -0.02 -0.22 0.20 -0.75 4.13 3.33 2bdoA22 VAL 88 HB 0.02 -0.01 0.04 -0.04 2.12 2.13 2bdoA22 VAL 88 HG13 0.02 0.13 0.00 -0.04 0.97 1.08 2bdoA22 VAL 88 HG23 0.15 -0.03 -0.06 -0.04 0.95 0.96 2bdoA22 GLY 89 H -0.00 0.46 -0.02 -0.55 8.43 8.32 2bdoA22 GLY 89 HA2 -0.01 0.04 0.29 -0.51 4.01 3.82 2bdoA22 GLY 89 HA3 -0.01 0.01 0.50 -0.51 4.01 3.99 2bdoA22 THR 90 H -0.00 0.70 0.12 -0.55 8.28 8.55 2bdoA22 THR 90 HA -0.06 -0.08 0.94 -0.75 4.39 4.43 2bdoA22 THR 90 HB -0.04 -0.10 0.07 -0.04 4.32 4.21 2bdoA22 THR 90 HG23 -0.17 0.03 -0.01 -0.04 1.22 1.03 2bdoA22 PHE 91 H 0.01 0.25 0.10 -0.55 8.34 8.14 2bdoA22 PHE 91 HA -0.05 0.21 0.60 -0.75 4.62 4.63 2bdoA22 PHE 91 HB2 -0.06 -0.02 0.06 -0.04 3.15 3.09 2bdoA22 PHE 91 HB3 -0.10 -0.05 -0.01 -0.04 3.06 2.86 2bdoA22 PHE 91 HD2 -0.02 -0.13 -0.11 -0.04 7.28 6.98 2bdoA22 PHE 91 HE2 0.03 -0.07 -0.06 -0.04 7.38 7.24 2bdoA22 PHE 91 HZ 0.04 0.03 0.05 -0.04 7.32 7.40 2bdoA22 TYR 92 H -1.66 0.28 0.20 -0.55 8.29 6.57 2bdoA22 TYR 92 HA 0.01 0.01 0.44 -0.75 4.56 4.27 2bdoA22 TYR 92 HB2 -0.17 0.06 -0.24 -0.04 3.06 2.66 2bdoA22 TYR 92 HB3 -0.10 -0.22 0.05 -0.04 2.98 2.67 2bdoA22 TYR 92 HD2 -0.01 -0.10 -0.15 -0.04 7.15 6.85 2bdoA22 TYR 92 HE2 0.01 0.01 -0.03 -0.04 6.85 6.80 2bdoA22 ARG 93 H 0.18 0.13 0.16 -0.55 8.46 8.37 2bdoA22 ARG 93 HA 0.06 0.25 0.93 -0.75 4.34 4.83 2bdoA22 ARG 93 HB2 0.10 0.05 0.04 -0.04 1.90 2.04 2bdoA22 ARG 93 HB3 0.09 0.02 0.06 -0.04 1.80 1.93 2bdoA22 ARG 93 HG2 0.29 -0.04 -0.39 -0.04 1.67 1.48 2bdoA22 ARG 93 HG3 0.16 0.06 -0.05 -0.04 1.67 1.80 2bdoA22 ARG 93 HD2 0.18 -0.01 0.05 -0.04 3.22 3.39 2bdoA22 ARG 93 HD3 0.19 0.05 -0.00 -0.04 3.22 3.42 2bdoA22 THR 94 H -0.01 0.04 0.12 -0.55 8.28 7.88 2bdoA22 THR 94 HA -0.11 0.06 0.89 -0.75 4.39 4.48 2bdoA22 THR 94 HB -0.11 -0.01 -0.00 -0.04 4.32 4.16 2bdoA22 THR 94 HG23 -0.04 0.01 -0.30 -0.04 1.22 0.86 2bdoA22 PRO 95 HA -0.08 0.09 0.41 -0.51 4.44 4.36 2bdoA22 PRO 95 HB2 -0.20 0.10 0.22 -0.04 2.28 2.36 2bdoA22 PRO 95 HB3 0.04 -0.06 0.09 -0.04 2.02 2.05 2bdoA22 PRO 95 HG2 -0.61 0.07 -0.00 -0.04 2.03 1.44 2bdoA22 PRO 95 HG3 -2.32 0.07 -0.01 -0.04 2.03 -0.27 2bdoA22 PRO 95 HD2 -0.35 0.02 0.10 -0.04 3.68 3.42 2bdoA22 PRO 95 HD3 -0.36 0.02 0.06 -0.04 3.65 3.33 2bdoA22 SER 96 H -0.18 0.62 -0.44 -0.55 8.46 7.91 2bdoA22 SER 96 HA -0.11 0.10 0.32 -0.75 4.49 4.04 2bdoA22 SER 96 HB2 -0.14 -0.09 -0.51 -0.04 3.95 3.17 2bdoA22 SER 96 HB3 -0.09 -0.14 -0.15 -0.04 3.93 3.50 2bdoA22 PRO 97 HA -0.09 0.08 0.38 -0.51 4.44 4.29 2bdoA22 PRO 97 HB2 -0.05 0.05 -0.03 -0.04 2.28 2.21 2bdoA22 PRO 97 HB3 -0.06 0.05 0.12 -0.04 2.02 2.10 2bdoA22 PRO 97 HG2 -0.05 0.07 0.07 -0.04 2.03 2.07 2bdoA22 PRO 97 HG3 -0.07 0.05 0.09 -0.04 2.03 2.06 2bdoA22 PRO 97 HD2 -0.07 0.13 0.16 -0.04 3.68 3.86 2bdoA22 PRO 97 HD3 -0.09 0.12 0.17 -0.04 3.65 3.81 2bdoA22 ASP 98 H -0.08 -0.03 -0.78 -0.55 8.40 6.97 2bdoA22 ASP 98 HA -0.05 0.20 0.62 -0.75 4.63 4.64 2bdoA22 ASP 98 HB2 -0.05 -0.06 0.01 -0.04 2.71 2.58 2bdoA22 ASP 98 HB3 -0.04 0.03 0.15 -0.04 2.70 2.79 2bdoA22 ALA 99 H -0.09 0.29 -0.13 -0.55 8.40 7.92 2bdoA22 ALA 99 HA -0.10 0.23 0.64 -0.75 4.34 4.36 2bdoA22 ALA 99 HB3 -0.18 -0.02 -0.11 -0.04 1.41 1.07 2bdoA22 LYS 100 H -0.15 0.13 0.04 -0.55 8.42 7.89 2bdoA22 LYS 100 HA -0.06 0.23 0.84 -0.75 4.32 4.58 2bdoA22 LYS 100 HB2 -0.08 -0.07 0.08 -0.04 1.87 1.77 2bdoA22 LYS 100 HB3 -0.05 0.11 0.22 -0.04 1.79 2.02 2bdoA22 LYS 100 HG2 -0.04 0.06 0.04 -0.04 1.46 1.48 2bdoA22 LYS 100 HG3 -0.04 -0.02 -0.03 -0.04 1.46 1.33 2bdoA22 LYS 100 HD2 -0.02 0.04 0.10 -0.04 1.69 1.77 2bdoA22 LYS 100 HD3 -0.02 -0.00 0.04 -0.04 1.68 1.66 2bdoA22 LYS 100 HE2 -0.03 -0.02 0.01 -0.04 2.99 2.92 2bdoA22 LYS 100 HE3 -0.02 0.00 0.04 -0.04 2.99 2.97 2bdoA22 ALA 101 H -0.12 -0.09 -0.31 -0.55 8.40 7.34 2bdoA22 ALA 101 HA -0.07 0.02 0.65 -0.75 4.34 4.18 2bdoA22 ALA 101 HB3 0.00 0.04 -0.06 -0.04 1.41 1.36 2bdoA22 PHE 102 H 0.04 0.14 0.04 -0.55 8.34 8.00 2bdoA22 PHE 102 HA -0.01 0.07 0.38 -0.75 4.62 4.31 2bdoA22 PHE 102 HB2 -0.05 -0.05 0.08 -0.04 3.15 3.08 2bdoA22 PHE 102 HB3 -0.02 0.29 -0.20 -0.04 3.06 3.09 2bdoA22 PHE 102 HD2 -0.04 -0.02 -0.06 -0.04 7.28 7.12 2bdoA22 PHE 102 HE2 -0.03 0.01 -0.03 -0.04 7.38 7.30 2bdoA22 PHE 102 HZ -0.02 0.07 -0.02 -0.04 7.32 7.30 2bdoA22 ILE 103 H 0.21 0.24 0.07 -0.55 8.25 8.22 2bdoA22 ILE 103 HA 0.10 0.18 0.97 -0.75 4.18 4.68 2bdoA22 ILE 103 HB 0.10 0.14 0.28 -0.04 1.89 2.37 2bdoA22 ILE 103 HG12 0.05 -0.12 -0.32 -0.04 1.49 1.07 2bdoA22 ILE 103 HG13 0.03 -0.11 0.20 -0.04 1.21 1.29 2bdoA22 ILE 103 HG23 0.08 -0.04 -0.04 -0.04 0.93 0.89 2bdoA22 ILE 103 HD13 0.07 0.03 0.01 -0.04 0.88 0.95 2bdoA22 GLU 104 H 0.08 0.27 -0.11 -0.55 8.60 8.29 2bdoA22 GLU 104 HA 0.10 0.05 0.50 -0.75 4.29 4.19 2bdoA22 GLU 104 HB2 0.05 0.06 0.05 -0.04 2.09 2.21 2bdoA22 GLU 104 HB3 0.05 0.05 0.06 -0.04 1.99 2.11 2bdoA22 GLU 104 HG2 0.07 -0.05 -0.04 -0.04 2.34 2.28 2bdoA22 GLU 104 HG3 0.04 0.11 -0.03 -0.04 2.34 2.41 2bdoA22 VAL 105 H 0.07 0.09 0.14 -0.55 8.24 7.99 2bdoA22 VAL 105 HA 0.05 -0.04 0.27 -0.75 4.13 3.65 2bdoA22 VAL 105 HB 0.04 0.04 0.07 -0.04 2.12 2.23 2bdoA22 VAL 105 HG13 0.02 0.01 -0.17 -0.04 0.97 0.78 2bdoA22 VAL 105 HG23 0.04 -0.01 0.10 -0.04 0.95 1.05 2bdoA22 GLY 106 H 0.03 0.18 -0.02 -0.55 8.43 8.07 2bdoA22 GLY 106 HA2 0.02 0.17 0.41 -0.51 4.01 4.10 2bdoA22 GLY 106 HA3 0.02 0.03 0.41 -0.51 4.01 3.96 2bdoA22 GLN 107 H 0.04 0.04 -0.53 -0.55 8.47 7.47 2bdoA22 GLN 107 HA 0.03 0.23 0.89 -0.75 4.36 4.75 2bdoA22 GLN 107 HB2 0.04 0.06 -0.12 -0.04 2.15 2.09 2bdoA22 GLN 107 HB3 0.05 0.03 0.18 -0.04 2.02 2.24 2bdoA22 GLN 107 HG2 0.04 0.17 0.17 -0.04 2.40 2.74 2bdoA22 GLN 107 HG3 0.03 0.02 0.08 -0.04 2.39 2.48 2bdoA22 GLN 107 HE21 0.05 -0.08 0.20 -0.04 6.97 7.09 2bdoA22 GLN 107 HE22 0.07 0.40 0.29 -0.04 7.69 8.41 2bdoA22 LYS 108 H 0.05 0.14 0.17 -0.55 8.42 8.22 2bdoA22 LYS 108 HA 0.04 -0.00 0.33 -0.75 4.32 3.94 2bdoA22 LYS 108 HB2 0.04 -0.24 -0.43 -0.04 1.87 1.20 2bdoA22 LYS 108 HB3 0.03 0.44 0.55 -0.04 1.79 2.77 2bdoA22 LYS 108 HG2 0.04 -0.05 -0.46 -0.04 1.46 0.96 2bdoA22 LYS 108 HG3 0.04 -0.16 -0.05 -0.04 1.46 1.24 2bdoA22 LYS 108 HD2 0.04 0.03 -0.02 -0.04 1.69 1.69 2bdoA22 LYS 108 HD3 0.05 0.02 -0.11 -0.04 1.68 1.60 2bdoA22 LYS 108 HE2 0.05 -0.03 -0.25 -0.04 2.99 2.72 2bdoA22 LYS 108 HE3 0.05 -0.06 -0.22 -0.04 2.99 2.72 2bdoA22 VAL 109 H 0.03 0.15 0.09 -0.55 8.24 7.95 2bdoA22 VAL 109 HA 0.02 0.11 0.42 -0.75 4.13 3.93 2bdoA22 VAL 109 HB 0.02 -0.05 0.13 -0.04 2.12 2.18 2bdoA22 VAL 109 HG13 0.02 0.01 0.14 -0.04 0.97 1.11 2bdoA22 VAL 109 HG23 0.03 0.03 -0.21 -0.04 0.95 0.76 2bdoA22 ASN 110 H 0.02 0.25 0.19 -0.55 8.53 8.44 2bdoA22 ASN 110 HA 0.02 -0.04 0.67 -0.75 4.76 4.66 2bdoA22 ASN 110 HB2 0.01 0.01 -0.25 -0.04 2.88 2.61 2bdoA22 ASN 110 HB3 0.01 0.11 -0.08 -0.04 2.79 2.78 2bdoA22 ASN 110 HD21 0.01 -0.00 -0.09 -0.04 7.03 6.91 2bdoA22 ASN 110 HD22 0.01 0.01 0.02 -0.04 7.74 7.74 2bdoA22 VAL 111 H 0.01 0.19 0.07 -0.55 8.24 7.97 2bdoA22 VAL 111 HA -0.00 0.09 0.35 -0.75 4.13 3.81 2bdoA22 VAL 111 HB 0.00 0.01 0.15 -0.04 2.12 2.25 2bdoA22 VAL 111 HG13 -0.01 0.07 -0.03 -0.04 0.97 0.95 2bdoA22 VAL 111 HG23 0.00 0.02 -0.34 -0.04 0.95 0.59 2bdoA22 GLY 112 H -0.00 0.48 0.39 -0.55 8.43 8.75 2bdoA22 GLY 112 HA2 -0.01 0.01 0.34 -0.51 4.01 3.84 2bdoA22 GLY 112 HA3 0.00 0.08 0.55 -0.51 4.01 4.13 2bdoA22 ASP 113 H 0.00 0.24 0.21 -0.55 8.40 8.31 2bdoA22 ASP 113 HA 0.01 0.12 0.58 -0.75 4.63 4.60 2bdoA22 ASP 113 HB2 0.02 -0.03 0.19 -0.04 2.71 2.85 2bdoA22 ASP 113 HB3 0.03 0.13 0.10 -0.04 2.70 2.91 2bdoA22 THR 114 H 0.03 0.12 0.16 -0.55 8.28 8.04 2bdoA22 THR 114 HA -0.13 0.15 0.62 -0.75 4.39 4.27 2bdoA22 THR 114 HB -0.07 0.00 -0.06 -0.04 4.32 4.16 2bdoA22 THR 114 HG23 -0.72 0.01 -0.01 -0.04 1.22 0.46 2bdoA22 LEU 115 H -0.42 0.61 0.33 -0.55 8.37 8.34 2bdoA22 LEU 115 HA -0.05 0.17 0.89 -0.75 4.35 4.61 2bdoA22 LEU 115 HB2 -0.08 -0.14 -0.60 -0.04 1.64 0.78 2bdoA22 LEU 115 HB3 -0.13 -0.07 -0.05 -0.04 1.64 1.36 2bdoA22 LEU 115 HG 0.04 0.04 -0.09 -0.04 1.64 1.59 2bdoA22 LEU 115 HD13 0.01 0.00 -0.18 -0.04 0.93 0.72 2bdoA22 LEU 115 HD23 0.05 0.01 -0.14 -0.04 0.89 0.77 2bdoA22 CYS 116 H -0.38 0.27 0.25 -0.55 8.50 8.09 2bdoA22 CYS 116 HA -0.19 -0.02 0.33 -0.75 4.58 3.95 2bdoA22 CYS 116 HB2 -0.40 0.06 -0.00 -0.04 2.97 2.59 2bdoA22 CYS 116 HB3 -0.09 0.11 0.32 -0.04 2.97 3.27 2bdoA22 ILE 117 H 0.09 0.11 0.05 -0.55 8.25 7.96 2bdoA22 ILE 117 HA -0.04 0.14 0.33 -0.75 4.18 3.87 2bdoA22 ILE 117 HB 0.12 0.03 -0.00 -0.04 1.89 2.00 2bdoA22 ILE 117 HG12 0.09 0.11 -0.05 -0.04 1.49 1.60 2bdoA22 ILE 117 HG13 0.18 -0.06 -0.10 -0.04 1.21 1.19 2bdoA22 ILE 117 HG23 0.06 -0.01 -0.24 -0.04 0.93 0.70 2bdoA22 ILE 117 HD13 0.22 0.01 0.01 -0.04 0.88 1.09 2bdoA22 VAL 118 H -0.01 0.17 -0.07 -0.55 8.24 7.78 2bdoA22 VAL 118 HA 0.00 0.28 0.62 -0.75 4.13 4.27 2bdoA22 VAL 118 HB -0.01 -0.16 0.04 -0.04 2.12 1.94 2bdoA22 VAL 118 HG13 -0.00 -0.01 -0.08 -0.04 0.97 0.84 2bdoA22 VAL 118 HG23 -0.01 0.01 0.00 -0.04 0.95 0.91 2bdoA22 GLU 119 H 0.03 -0.10 -0.04 -0.55 8.60 7.94 2bdoA22 GLU 119 HA 0.04 -0.31 0.40 -0.75 4.29 3.66 2bdoA22 GLU 119 HB2 0.10 -0.02 -0.02 -0.04 2.09 2.11 2bdoA22 GLU 119 HB3 0.12 0.34 -0.18 -0.04 1.99 2.22 2bdoA22 GLU 119 HG2 0.05 -0.24 0.06 -0.04 2.34 2.17 2bdoA22 GLU 119 HG3 0.08 0.03 0.04 -0.04 2.34 2.45 2bdoA22 ALA 120 H 0.01 -0.04 -0.10 -0.55 8.40 7.72 2bdoA22 ALA 120 HA 0.01 0.25 0.67 -0.75 4.34 4.51 2bdoA22 ALA 120 HB3 -0.01 0.04 0.04 -0.04 1.41 1.43 2bdoA22 MET 121 H 0.01 -0.33 -0.12 -0.55 8.47 7.49 2bdoA22 MET 121 HA 0.01 0.22 0.33 -0.75 4.52 4.33 2bdoA22 MET 121 HB2 0.01 0.06 0.17 -0.04 2.15 2.35 2bdoA22 MET 121 HB3 0.01 0.27 -0.06 -0.04 2.03 2.21 2bdoA22 MET 121 HG2 0.00 -0.31 -0.15 -0.04 2.63 2.13 2bdoA22 MET 121 HG3 0.00 0.08 -0.04 -0.04 2.56 2.56 2bdoA22 MET 121 HE3 0.00 0.02 -0.03 -0.04 2.10 2.04 2bdoA22 LYS 122 H 0.02 0.10 -0.01 -0.55 8.42 7.98 2bdoA22 LYS 122 HA 0.02 0.04 0.33 -0.75 4.32 3.95 2bdoA22 LYS 122 HB2 0.02 0.00 -0.19 -0.04 1.87 1.66 2bdoA22 LYS 122 HB3 0.01 0.29 0.17 -0.04 1.79 2.22 2bdoA22 LYS 122 HG2 0.01 0.04 0.04 -0.04 1.46 1.50 2bdoA22 LYS 122 HG3 0.01 0.02 0.16 -0.04 1.46 1.61 2bdoA22 LYS 122 HD2 0.01 0.04 0.04 -0.04 1.69 1.74 2bdoA22 LYS 122 HD3 0.02 -0.10 0.09 -0.04 1.68 1.64 2bdoA22 LYS 122 HE2 0.02 -0.07 0.04 -0.04 2.99 2.94 2bdoA22 LYS 122 HE3 0.02 0.05 0.01 -0.04 2.99 3.03 2bdoA22 MET 123 H 0.01 -0.20 -0.40 -0.55 8.47 7.34 2bdoA22 MET 123 HA 0.01 0.30 0.57 -0.75 4.52 4.64 2bdoA22 MET 123 HB2 0.00 0.12 0.06 -0.04 2.15 2.29 2bdoA22 MET 123 HB3 0.00 0.10 -0.06 -0.04 2.03 2.03 2bdoA22 MET 123 HG2 0.00 -0.42 -0.08 -0.04 2.63 2.09 2bdoA22 MET 123 HG3 -0.00 0.10 -0.17 -0.04 2.56 2.45 2bdoA22 MET 123 HE3 -0.01 -0.03 -0.00 -0.04 2.10 2.02 2bdoA22 MET 124 H 0.02 -0.09 -0.21 -0.55 8.47 7.64 2bdoA22 MET 124 HA 0.03 -0.07 0.27 -0.75 4.52 4.00 2bdoA22 MET 124 HB2 0.02 0.26 -0.02 -0.04 2.15 2.37 2bdoA22 MET 124 HB3 0.04 -0.01 0.16 -0.04 2.03 2.18 2bdoA22 MET 124 HG2 0.02 -0.07 -0.32 -0.04 2.63 2.22 2bdoA22 MET 124 HG3 0.02 0.11 -0.13 -0.04 2.56 2.51 2bdoA22 MET 124 HE3 0.02 0.01 -0.03 -0.04 2.10 2.06 2bdoA22 ASN 125 H 0.00 -0.14 -0.26 -0.55 8.53 7.59 2bdoA22 ASN 125 HA -0.02 0.24 0.33 -0.75 4.76 4.55 2bdoA22 ASN 125 HB2 -0.01 0.06 0.04 -0.04 2.88 2.92 2bdoA22 ASN 125 HB3 -0.02 -0.19 0.17 -0.04 2.79 2.71 2bdoA22 ASN 125 HD21 -0.03 -0.04 0.01 -0.04 7.03 6.92 2bdoA22 ASN 125 HD22 -0.04 0.05 -0.03 -0.04 7.74 7.68 2bdoA22 GLN 126 H -0.03 0.55 0.54 -0.55 8.47 8.98 2bdoA22 GLN 126 HA -0.13 0.25 0.68 -0.75 4.36 4.40 2bdoA22 GLN 126 HB2 -0.42 -0.11 -0.15 -0.04 2.15 1.43 2bdoA22 GLN 126 HB3 -0.02 0.02 0.04 -0.04 2.02 2.02 2bdoA22 GLN 126 HG2 -0.06 0.02 0.21 -0.04 2.40 2.53 2bdoA22 GLN 126 HG3 -0.19 0.00 -0.13 -0.04 2.39 2.03 2bdoA22 GLN 126 HE21 0.02 0.07 0.11 -0.04 6.97 7.12 2bdoA22 GLN 126 HE22 0.08 -0.01 0.04 -0.04 7.69 7.76 2bdoA22 ILE 127 H -0.16 0.50 0.33 -0.55 8.25 8.37 2bdoA22 ILE 127 HA -0.09 0.20 0.64 -0.75 4.18 4.18 2bdoA22 ILE 127 HB -0.07 -0.08 -0.01 -0.04 1.89 1.69 2bdoA22 ILE 127 HG12 -0.06 0.11 0.09 -0.04 1.49 1.59 2bdoA22 ILE 127 HG13 -0.03 -0.00 -0.02 -0.04 1.21 1.12 2bdoA22 ILE 127 HG23 -0.05 0.03 -0.02 -0.04 0.93 0.85 2bdoA22 ILE 127 HD13 -0.05 0.01 -0.19 -0.04 0.88 0.62 2bdoA22 GLU 128 H -0.07 0.23 0.09 -0.55 8.60 8.30 2bdoA22 GLU 128 HA -0.11 -0.13 0.95 -0.75 4.29 4.25 2bdoA22 GLU 128 HB2 -0.05 -0.03 -0.00 -0.04 2.09 1.97 2bdoA22 GLU 128 HB3 -0.05 0.33 -0.18 -0.04 1.99 2.05 2bdoA22 GLU 128 HG2 -0.06 0.05 -0.16 -0.04 2.34 2.13 2bdoA22 GLU 128 HG3 -0.11 -0.11 -0.64 -0.04 2.34 1.44 2bdoA22 ALA 129 H -0.05 0.24 -0.42 -0.55 8.40 7.63 2bdoA22 ALA 129 HA -0.01 -0.08 0.26 -0.75 4.34 3.76 2bdoA22 ALA 129 HB3 0.01 0.06 -0.00 -0.04 1.41 1.43 2bdoA22 ASP 130 H -0.02 0.08 0.14 -0.55 8.40 8.06 2bdoA22 ASP 130 HA -0.02 0.09 0.78 -0.75 4.63 4.73 2bdoA22 ASP 130 HB2 -0.03 0.01 0.19 -0.04 2.71 2.84 2bdoA22 ASP 130 HB3 -0.03 0.12 -0.01 -0.04 2.70 2.74 2bdoA22 LYS 131 H -0.01 -0.06 0.01 -0.55 8.42 7.81 2bdoA22 LYS 131 HA -0.08 0.28 0.87 -0.75 4.32 4.64 2bdoA22 LYS 131 HB2 0.06 -0.07 -0.08 -0.04 1.87 1.73 2bdoA22 LYS 131 HB3 -0.01 0.12 0.00 -0.04 1.79 1.86 2bdoA22 LYS 131 HG2 -0.14 -0.01 -0.29 -0.04 1.46 0.98 2bdoA22 LYS 131 HG3 -0.06 -0.06 -0.09 -0.04 1.46 1.21 2bdoA22 LYS 131 HD2 -0.41 -0.03 -0.11 -0.04 1.69 1.10 2bdoA22 LYS 131 HD3 -1.14 0.09 -0.04 -0.04 1.68 0.54 2bdoA22 LYS 131 HE2 -0.28 0.03 -0.08 -0.04 2.99 2.61 2bdoA22 LYS 131 HE3 -0.24 0.06 -0.07 -0.04 2.99 2.69 2bdoA22 SER 132 H 0.02 -0.17 -0.21 -0.55 8.46 7.56 2bdoA22 SER 132 HA 0.03 -0.17 0.29 -0.75 4.49 3.88 2bdoA22 SER 132 HB2 0.02 -0.13 -0.11 -0.04 3.95 3.69 2bdoA22 SER 132 HB3 0.04 0.36 0.08 -0.04 3.93 4.36 2bdoA22 GLY 133 H 0.03 0.28 0.04 -0.55 8.43 8.24 2bdoA22 GLY 133 HA2 0.02 0.07 0.30 -0.51 4.01 3.90 2bdoA22 GLY 133 HA3 0.04 0.21 0.88 -0.51 4.01 4.63 2bdoA22 THR 134 H 0.01 0.14 0.16 -0.55 8.28 8.04 2bdoA22 THR 134 HA 0.02 0.34 0.96 -0.75 4.39 4.96 2bdoA22 THR 134 HB 0.01 -0.08 0.02 -0.04 4.32 4.23 2bdoA22 THR 134 HG23 0.02 0.14 -0.06 -0.04 1.22 1.28 2bdoA22 VAL 135 H 0.03 0.40 -0.07 -0.55 8.24 8.05 2bdoA22 VAL 135 HA 0.03 0.05 0.53 -0.75 4.13 3.99 2bdoA22 VAL 135 HB 0.04 -0.17 0.02 -0.04 2.12 1.97 2bdoA22 VAL 135 HG13 0.04 0.00 -0.24 -0.04 0.97 0.73 2bdoA22 VAL 135 HG23 0.05 0.02 -0.26 -0.04 0.95 0.72 2bdoA22 LYS 136 H 0.01 0.73 0.44 -0.55 8.42 9.05 2bdoA22 LYS 136 HA 0.00 0.11 0.64 -0.75 4.32 4.32 2bdoA22 LYS 136 HB2 -0.01 0.11 -0.08 -0.04 1.87 1.84 2bdoA22 LYS 136 HB3 -0.01 -0.01 -0.03 -0.04 1.79 1.70 2bdoA22 LYS 136 HG2 -0.01 -0.05 -0.04 -0.04 1.46 1.31 2bdoA22 LYS 136 HG3 -0.02 0.03 -0.15 -0.04 1.46 1.28 2bdoA22 LYS 136 HD2 -0.01 -0.00 -0.07 -0.04 1.69 1.56 2bdoA22 LYS 136 HD3 -0.01 0.01 -0.08 -0.04 1.68 1.56 2bdoA22 LYS 136 HE2 -0.00 -0.01 0.03 -0.04 2.99 2.97 2bdoA22 LYS 136 HE3 -0.01 -0.00 0.02 -0.04 2.99 2.96 2bdoA22 ALA 137 H 0.00 0.25 0.21 -0.55 8.40 8.31 2bdoA22 ALA 137 HA 0.01 -0.00 0.39 -0.75 4.34 3.99 2bdoA22 ALA 137 HB3 -0.00 0.07 -0.04 -0.04 1.41 1.39 2bdoA22 ILE 138 H 0.00 0.18 0.16 -0.55 8.25 8.04 2bdoA22 ILE 138 HA -0.07 0.08 0.85 -0.75 4.18 4.28 2bdoA22 ILE 138 HB 0.02 -0.05 0.15 -0.04 1.89 1.97 2bdoA22 ILE 138 HG12 -0.01 -0.00 0.21 -0.04 1.49 1.64 2bdoA22 ILE 138 HG13 0.06 -0.16 -0.02 -0.04 1.21 1.04 2bdoA22 ILE 138 HG23 -0.20 0.08 -0.10 -0.04 0.93 0.67 2bdoA22 ILE 138 HD13 0.23 0.01 0.09 -0.04 0.88 1.18 2bdoA22 LEU 139 H -0.14 0.29 0.11 -0.55 8.37 8.10 2bdoA22 LEU 139 HA -0.05 0.13 0.62 -0.75 4.35 4.30 2bdoA22 LEU 139 HB2 -0.10 0.17 0.18 -0.04 1.64 1.85 2bdoA22 LEU 139 HB3 -0.06 -0.02 -0.07 -0.04 1.64 1.45 2bdoA22 LEU 139 HG -0.04 0.03 -0.08 -0.04 1.64 1.51 2bdoA22 LEU 139 HD13 -0.05 -0.04 -0.10 -0.04 0.93 0.70 2bdoA22 LEU 139 HD23 -0.03 -0.01 -0.03 -0.04 0.89 0.78 2bdoA22 VAL 140 H -0.23 0.27 0.06 -0.55 8.24 7.79 2bdoA22 VAL 140 HA -0.11 -0.00 0.24 -0.75 4.13 3.51 2bdoA22 VAL 140 HB -0.61 0.03 0.02 -0.04 2.12 1.52 2bdoA22 VAL 140 HG13 0.05 -0.03 -0.20 -0.04 0.97 0.75 2bdoA22 VAL 140 HG23 -0.43 0.01 -0.13 -0.04 0.95 0.37 2bdoA22 GLU 141 H -0.03 0.10 0.04 -0.55 8.60 8.16 2bdoA22 GLU 141 HA 0.01 0.23 0.51 -0.75 4.29 4.28 2bdoA22 GLU 141 HB2 -0.00 -0.08 0.14 -0.04 2.09 2.11 2bdoA22 GLU 141 HB3 0.02 0.05 0.20 -0.04 1.99 2.22 2bdoA22 GLU 141 HG2 -0.00 -0.01 0.03 -0.04 2.34 2.31 2bdoA22 GLU 141 HG3 0.01 0.03 0.04 -0.04 2.34 2.37 2bdoA22 SER 142 H 0.08 0.65 -0.62 -0.55 8.46 8.03 2bdoA22 SER 142 HA 0.28 -0.08 0.14 -0.75 4.49 4.07 2bdoA22 SER 142 HB2 0.15 0.02 -0.01 -0.04 3.95 4.08 2bdoA22 SER 142 HB3 0.10 0.07 -0.22 -0.04 3.93 3.84 2bdoA22 GLY 143 H 0.04 0.04 -0.40 -0.55 8.43 7.56 2bdoA22 GLY 143 HA2 -1.57 0.24 0.41 -0.51 4.01 2.59 2bdoA22 GLY 143 HA3 -0.08 0.18 0.81 -0.51 4.01 4.40 2bdoA22 GLN 144 H -0.03 0.12 -0.87 -0.55 8.47 7.15 2bdoA22 GLN 144 HA -0.03 0.13 0.27 -0.75 4.36 3.97 2bdoA22 GLN 144 HB2 -0.01 -0.10 -0.05 -0.04 2.15 1.95 2bdoA22 GLN 144 HB3 -0.03 -0.11 -0.12 -0.04 2.02 1.72 2bdoA22 GLN 144 HG2 -0.01 0.13 -0.00 -0.04 2.40 2.47 2bdoA22 GLN 144 HG3 -0.01 0.01 0.00 -0.04 2.39 2.36 2bdoA22 GLN 144 HE21 -0.01 0.02 -0.04 -0.04 6.97 6.90 2bdoA22 GLN 144 HE22 -0.01 0.02 -0.09 -0.04 7.69 7.57 2bdoA22 PRO 145 HA -0.05 0.09 0.67 -0.51 4.44 4.64 2bdoA22 PRO 145 HB2 -0.00 0.07 0.25 -0.04 2.28 2.55 2bdoA22 PRO 145 HB3 -0.01 -0.00 0.20 -0.04 2.02 2.17 2bdoA22 PRO 145 HG2 -0.00 -0.00 0.14 -0.04 2.03 2.12 2bdoA22 PRO 145 HG3 -0.00 0.01 0.12 -0.04 2.03 2.12 2bdoA22 PRO 145 HD2 -0.01 0.01 0.17 -0.04 3.68 3.80 2bdoA22 PRO 145 HD3 -0.02 0.16 0.16 -0.04 3.65 3.92 2bdoA22 VAL 146 H -0.02 0.04 0.34 -0.55 8.24 8.06 2bdoA22 VAL 146 HA -0.00 -0.04 0.19 -0.75 4.13 3.52 2bdoA22 VAL 146 HB -0.00 -0.10 -0.25 -0.04 2.12 1.73 2bdoA22 VAL 146 HG13 -0.01 -0.08 -0.11 -0.04 0.97 0.72 2bdoA22 VAL 146 HG23 0.04 0.01 -0.05 -0.04 0.95 0.91 2bdoA22 GLU 147 H 0.02 0.08 -0.08 -0.55 8.60 8.07 2bdoA22 GLU 147 HA 0.06 0.08 0.69 -0.75 4.29 4.37 2bdoA22 GLU 147 HB2 0.05 0.05 0.17 -0.04 2.09 2.31 2bdoA22 GLU 147 HB3 0.04 -0.01 0.16 -0.04 1.99 2.14 2bdoA22 GLU 147 HG2 0.02 -0.05 -0.06 -0.04 2.34 2.20 2bdoA22 GLU 147 HG3 0.02 0.55 -0.46 -0.04 2.34 2.41 2bdoA22 PHE 148 H 0.04 0.02 -0.32 -0.55 8.34 7.53 2bdoA22 PHE 148 HA -0.00 0.05 0.01 -0.75 4.62 3.92 2bdoA22 PHE 148 HB2 -0.00 -0.12 -0.37 -0.04 3.15 2.61 2bdoA22 PHE 148 HB3 -0.01 0.13 0.15 -0.04 3.06 3.30 2bdoA22 PHE 148 HD2 -0.00 -0.04 -0.03 -0.04 7.28 7.16 2bdoA22 PHE 148 HE2 -0.00 -0.07 0.07 -0.04 7.38 7.33 2bdoA22 PHE 148 HZ -0.00 -0.07 0.03 -0.04 7.32 7.24 2bdoA22 ASP 149 H 0.12 0.73 0.05 -0.55 8.40 8.75 2bdoA22 ASP 149 HA 0.10 -0.01 0.19 -0.75 4.63 4.16 2bdoA22 ASP 149 HB2 0.17 0.17 -0.44 -0.04 2.71 2.57 2bdoA22 ASP 149 HB3 0.07 -0.03 0.30 -0.04 2.70 2.99 2bdoA22 GLU 150 H 0.00 0.11 0.00 -0.55 8.60 8.17 2bdoA22 GLU 150 HA -0.02 0.36 0.85 -0.75 4.29 4.73 2bdoA22 GLU 150 HB2 -0.01 -0.11 -0.14 -0.04 2.09 1.78 2bdoA22 GLU 150 HB3 -0.07 -0.05 -0.03 -0.04 1.99 1.81 2bdoA22 GLU 150 HG2 -0.02 0.21 -0.09 -0.04 2.34 2.41 2bdoA22 GLU 150 HG3 -0.01 -0.10 -0.17 -0.04 2.34 2.02 2bdoA22 PRO 151 HA -0.05 0.11 0.13 -0.51 4.44 4.12 2bdoA22 PRO 151 HB2 -0.08 -0.07 0.16 -0.04 2.28 2.25 2bdoA22 PRO 151 HB3 -0.04 0.05 -0.04 -0.04 2.02 1.94 2bdoA22 PRO 151 HG2 -0.03 0.08 0.01 -0.04 2.03 2.05 2bdoA22 PRO 151 HG3 -0.02 0.07 -0.04 -0.04 2.03 2.00 2bdoA22 PRO 151 HD2 -0.04 0.13 0.11 -0.04 3.68 3.83 2bdoA22 PRO 151 HD3 -0.02 0.28 -0.07 -0.04 3.65 3.80 2bdoA22 LEU 152 H -0.11 0.42 0.60 -0.55 8.37 8.74 2bdoA22 LEU 152 HA -0.71 -0.04 0.51 -0.75 4.35 3.35 2bdoA22 LEU 152 HB2 -0.01 0.02 0.14 -0.04 1.64 1.75 2bdoA22 LEU 152 HB3 -0.03 -0.04 0.06 -0.04 1.64 1.59 2bdoA22 LEU 152 HG -0.05 0.11 0.24 -0.04 1.64 1.89 2bdoA22 LEU 152 HD13 0.12 -0.02 -0.04 -0.04 0.93 0.95 2bdoA22 LEU 152 HD23 -0.13 -0.00 0.04 -0.04 0.89 0.75 2bdoA22 VAL 153 H -0.06 0.35 0.08 -0.55 8.24 8.06 2bdoA22 VAL 153 HA -0.04 0.12 0.55 -0.75 4.13 4.01 2bdoA22 VAL 153 HB 0.05 -0.06 -0.08 -0.04 2.12 1.99 2bdoA22 VAL 153 HG13 0.07 0.00 -0.10 -0.04 0.97 0.89 2bdoA22 VAL 153 HG23 0.15 0.04 -0.37 -0.04 0.95 0.73 2bdoA22 VAL 154 H -0.00 0.40 0.15 -0.55 8.24 8.24 2bdoA22 VAL 154 HA 0.03 0.13 1.22 -0.75 4.13 4.76 2bdoA22 VAL 154 HB 0.00 0.12 -0.02 -0.04 2.12 2.17 2bdoA22 VAL 154 HG13 -0.02 0.01 -0.12 -0.04 0.97 0.81 2bdoA22 VAL 154 HG23 -0.01 -0.01 0.11 -0.04 0.95 0.99 2bdoA22 ILE 155 H 0.09 0.48 0.32 -0.55 8.25 8.58 2bdoA22 ILE 155 HA 0.02 0.01 0.79 -0.75 4.18 4.25 2bdoA22 ILE 155 HB 0.09 0.01 0.08 -0.04 1.89 2.03 2bdoA22 ILE 155 HG12 0.08 -0.02 -0.29 -0.04 1.49 1.23 2bdoA22 ILE 155 HG13 0.10 -0.11 -0.16 -0.04 1.21 1.00 2bdoA22 ILE 155 HG23 0.03 -0.00 -0.10 -0.04 0.93 0.82 2bdoA22 ILE 155 HD13 0.21 0.01 -0.12 -0.04 0.88 0.93 2bdoA22 GLU 156 H -0.02 0.47 0.15 -0.55 8.60 8.64 2bdoA22 GLU 156 HA -0.06 0.09 0.27 -0.75 4.29 3.84 2bdoA22 GLU 156 HB2 -0.02 -0.00 -0.03 -0.04 2.09 2.00 2bdoA22 GLU 156 HB3 -0.03 0.00 0.07 -0.04 1.99 2.00 2bdoA22 GLU 156 HG2 -0.04 0.03 0.02 -0.04 2.34 2.32 2bdoA22 GLU 156 HG3 -0.02 -0.01 -0.01 -0.04 2.34 2.26