============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 3 1.000 10.442 -7.885 0.273 -99.200 -91.000 PHE 4 1.000 6.685 0.023 -0.874 -99.200 -91.000 HIS 8 0.900 7.545 2.606 13.190 -99.200 -91.000 PHE 13 1.000 12.592 13.843 -0.745 -99.200 -91.000 PHE 48 1.000 9.047 14.581 3.253 -99.200 -91.000 PHE 60 1.000 4.807 17.395 -8.091 -99.200 -91.000 TYR 62 0.840 7.967 8.044 -10.636 -99.200 -91.000 TYR 70 0.840 -0.985 5.314 -8.181 -99.200 -91.000 TRP 73 1.040 -1.138 14.699 -7.587 -99.200 -91.000 TRP6 73 1.020 0.636 15.409 -6.183 -99.200 -91.000 HIS 81 0.900 -0.350 27.339 1.315 -99.200 -91.000 TRP 96 1.040 0.269 10.213 -3.483 -99.200 -91.000 TRP6 96 1.020 1.407 10.112 -5.550 -99.200 -91.000 HIS 105 0.900 5.297 15.275 6.417 -99.200 -91.000 PHE 111 1.000 15.710 -1.758 1.436 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2msbB1 LYS 109 HA -0.15 0.08 0.21 -0.75 4.32 3.71 2msbB1 LYS 110 H -0.37 0.33 0.16 -0.55 8.42 7.99 2msbB1 LYS 110 HA -0.28 0.30 0.92 -0.75 4.32 4.51 2msbB1 LYS 110 HB2 -0.39 -0.09 -0.01 -0.04 1.87 1.33 2msbB1 LYS 110 HB3 -0.76 0.01 -0.10 -0.04 1.79 0.90 2msbB1 LYS 110 HG2 -0.18 0.08 -0.07 -0.04 1.46 1.25 2msbB1 LYS 110 HG3 -0.15 -0.04 -0.33 -0.04 1.46 0.90 2msbB1 LYS 110 HD2 0.01 -0.12 -0.04 -0.04 1.69 1.50 2msbB1 LYS 110 HD3 -0.13 -0.01 -0.07 -0.04 1.68 1.44 2msbB1 LYS 110 HE2 -0.06 0.04 -0.06 -0.04 2.99 2.87 2msbB1 LYS 110 HE3 -0.04 -0.05 -0.04 -0.04 2.99 2.82 2msbB1 PHE 111 H -0.10 0.57 0.34 -0.55 8.34 8.60 2msbB1 PHE 111 HA -0.15 0.15 0.88 -0.75 4.62 4.74 2msbB1 PHE 111 HB2 0.03 -0.01 0.06 -0.04 3.15 3.19 2msbB1 PHE 111 HB3 -0.01 0.03 -0.02 -0.04 3.06 3.02 2msbB1 PHE 111 HD2 -0.03 0.04 -0.10 -0.04 7.28 7.15 2msbB1 PHE 111 HE2 -0.03 -0.02 -0.07 -0.04 7.38 7.22 2msbB1 PHE 111 HZ -0.03 -0.02 -0.05 -0.04 7.32 7.17 2msbB1 PHE 112 H 0.21 0.25 0.15 -0.55 8.34 8.40 2msbB1 PHE 112 HA 0.13 0.31 0.99 -0.75 4.62 5.29 2msbB1 PHE 112 HB2 0.07 0.00 0.03 -0.04 3.15 3.22 2msbB1 PHE 112 HB3 0.06 0.02 -0.05 -0.04 3.06 3.05 2msbB1 PHE 112 HD2 0.03 0.04 -0.16 -0.04 7.28 7.16 2msbB1 PHE 112 HE2 -0.01 -0.09 -0.09 -0.04 7.38 7.14 2msbB1 PHE 112 HZ -0.02 -0.04 -0.10 -0.04 7.32 7.12 2msbB1 VAL 113 H 0.27 0.67 0.35 -0.55 8.24 8.98 2msbB1 VAL 113 HA 0.11 0.22 0.98 -0.75 4.13 4.69 2msbB1 VAL 113 HB 0.06 0.02 0.06 -0.04 2.12 2.22 2msbB1 VAL 113 HG13 0.07 0.00 -0.24 -0.04 0.97 0.76 2msbB1 VAL 113 HG23 0.33 0.01 -0.15 -0.04 0.95 1.10 2msbB1 THR 114 H -0.02 0.35 0.25 -0.55 8.28 8.31 2msbB1 THR 114 HA 0.01 0.18 0.88 -0.75 4.39 4.70 2msbB1 THR 114 HB -0.01 0.03 -0.20 -0.04 4.32 4.09 2msbB1 THR 114 HG23 -0.37 0.05 -0.08 -0.04 1.22 0.77 2msbB1 ASN 115 H -0.03 0.22 0.20 -0.55 8.53 8.37 2msbB1 ASN 115 HA -0.08 0.24 0.82 -0.75 4.76 4.99 2msbB1 ASN 115 HB2 0.01 0.03 0.20 -0.04 2.88 3.08 2msbB1 ASN 115 HB3 0.00 0.05 0.06 -0.04 2.79 2.86 2msbB1 ASN 115 HD21 0.03 0.00 -0.03 -0.04 7.03 6.99 2msbB1 ASN 115 HD22 0.02 0.04 0.00 -0.04 7.74 7.76 2msbB1 HIS 116 H -0.14 0.07 0.02 -0.55 8.41 7.81 2msbB1 HIS 116 HA 0.03 0.09 0.33 -0.75 4.63 4.33 2msbB1 HIS 116 HB2 0.02 0.20 -0.07 -0.04 3.26 3.37 2msbB1 HIS 116 HB3 0.02 -0.03 0.12 -0.04 3.20 3.27 2msbB1 HIS 116 HD2 0.02 0.11 0.06 -0.04 6.97 7.12 2msbB1 HIS 116 HE1 0.02 -0.02 -0.04 -0.04 7.75 7.67 2msbB1 GLU 117 H 0.07 -0.00 -0.52 -0.55 8.60 7.60 2msbB1 GLU 117 HA 0.06 0.11 0.48 -0.75 4.29 4.19 2msbB1 GLU 117 HB2 0.05 -0.07 0.03 -0.04 2.09 2.06 2msbB1 GLU 117 HB3 0.04 0.06 -0.05 -0.04 1.99 2.00 2msbB1 GLU 117 HG2 0.04 -0.00 0.03 -0.04 2.34 2.36 2msbB1 GLU 117 HG3 0.06 0.05 -0.02 -0.04 2.34 2.38 2msbB1 ARG 118 H 0.04 0.15 0.16 -0.55 8.46 8.25 2msbB1 ARG 118 HA 0.06 0.28 0.48 -0.75 4.34 4.40 2msbB1 ARG 118 HB2 -0.00 -0.03 0.01 -0.04 1.90 1.83 2msbB1 ARG 118 HB3 -0.04 -0.02 -0.35 -0.04 1.80 1.35 2msbB1 ARG 118 HG2 -0.00 0.01 -0.23 -0.04 1.67 1.41 2msbB1 ARG 118 HG3 0.01 0.06 -0.06 -0.04 1.67 1.64 2msbB1 ARG 118 HD2 -0.03 0.02 -0.03 -0.04 3.22 3.14 2msbB1 ARG 118 HD3 -0.04 -0.04 -0.04 -0.04 3.22 3.06 2msbB1 MET 119 H 0.14 0.67 0.29 -0.55 8.47 9.03 2msbB1 MET 119 HA 0.08 0.11 0.56 -0.75 4.52 4.51 2msbB1 MET 119 HB2 0.06 -0.03 0.09 -0.04 2.15 2.23 2msbB1 MET 119 HB3 0.06 0.09 -0.27 -0.04 2.03 1.86 2msbB1 MET 119 HG2 0.12 0.05 -0.13 -0.04 2.63 2.64 2msbB1 MET 119 HG3 0.11 0.04 -0.26 -0.04 2.56 2.41 2msbB1 MET 119 HE3 0.05 -0.01 -0.27 -0.04 2.10 1.83 2msbB1 PRO 120 HA 0.30 0.51 0.48 -0.51 4.44 5.23 2msbB1 PRO 120 HB2 0.05 -0.20 0.07 -0.04 2.28 2.16 2msbB1 PRO 120 HB3 0.10 0.10 0.16 -0.04 2.02 2.33 2msbB1 PRO 120 HG2 0.06 0.03 0.07 -0.04 2.03 2.15 2msbB1 PRO 120 HG3 0.10 0.18 -0.05 -0.04 2.03 2.22 2msbB1 PRO 120 HD2 0.06 0.04 0.21 -0.04 3.68 3.94 2msbB1 PRO 120 HD3 0.07 0.16 0.19 -0.04 3.65 4.03 2msbB1 PHE 121 H -0.07 0.55 0.30 -0.55 8.34 8.57 2msbB1 PHE 121 HA -0.57 0.07 0.34 -0.75 4.62 3.71 2msbB1 PHE 121 HB2 -1.17 0.05 0.25 -0.04 3.15 2.24 2msbB1 PHE 121 HB3 -0.34 -0.02 0.17 -0.04 3.06 2.83 2msbB1 PHE 121 HD2 -0.47 -0.00 0.00 -0.04 7.28 6.78 2msbB1 PHE 121 HE2 -0.08 0.04 -0.08 -0.04 7.38 7.22 2msbB1 PHE 121 HZ -0.05 -0.04 0.00 -0.04 7.32 7.19 2msbB1 SER 122 H -0.02 0.16 -0.18 -0.55 8.46 7.87 2msbB1 SER 122 HA -0.22 0.07 0.44 -0.75 4.49 4.04 2msbB1 SER 122 HB2 -0.05 0.05 -0.01 -0.04 3.95 3.90 2msbB1 SER 122 HB3 -0.02 0.01 0.07 -0.04 3.93 3.95 2msbB1 LYS 123 H -0.05 0.25 -0.23 -0.55 8.42 7.83 2msbB1 LYS 123 HA -0.05 0.06 0.49 -0.75 4.32 4.07 2msbB1 LYS 123 HB2 0.02 0.14 0.09 -0.04 1.87 2.07 2msbB1 LYS 123 HB3 0.00 0.01 -0.02 -0.04 1.79 1.74 2msbB1 LYS 123 HG2 -0.01 0.01 0.02 -0.04 1.46 1.44 2msbB1 LYS 123 HG3 -0.00 -0.06 0.01 -0.04 1.46 1.36 2msbB1 LYS 123 HD2 0.02 -0.00 0.02 -0.04 1.69 1.69 2msbB1 LYS 123 HD3 0.03 0.01 0.06 -0.04 1.68 1.74 2msbB1 LYS 123 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.95 2msbB1 LYS 123 HE3 0.01 -0.00 0.00 -0.04 2.99 2.96 2msbB1 VAL 124 H -0.10 0.37 -0.24 -0.55 8.24 7.71 2msbB1 VAL 124 HA -0.02 0.03 0.38 -0.75 4.13 3.77 2msbB1 VAL 124 HB -0.22 0.10 0.11 -0.04 2.12 2.07 2msbB1 VAL 124 HG13 0.04 -0.02 -0.09 -0.04 0.97 0.85 2msbB1 VAL 124 HG23 0.22 0.03 -0.11 -0.04 0.95 1.05 2msbB1 LYS 125 H -0.45 0.55 -0.07 -0.55 8.42 7.89 2msbB1 LYS 125 HA -0.24 -0.02 0.43 -0.75 4.32 3.74 2msbB1 LYS 125 HB2 -0.34 0.11 0.16 -0.04 1.87 1.76 2msbB1 LYS 125 HB3 -0.21 0.01 -0.04 -0.04 1.79 1.51 2msbB1 LYS 125 HG2 -0.40 -0.06 0.05 -0.04 1.46 1.02 2msbB1 LYS 125 HG3 -1.24 0.07 0.06 -0.04 1.46 0.30 2msbB1 LYS 125 HD2 -0.16 0.04 0.00 -0.04 1.69 1.53 2msbB1 LYS 125 HD3 -0.15 -0.03 -0.00 -0.04 1.68 1.46 2msbB1 LYS 125 HE2 -0.40 -0.05 -0.08 -0.04 2.99 2.41 2msbB1 LYS 125 HE3 -0.25 0.03 0.02 -0.04 2.99 2.75 2msbB1 ALA 126 H -0.14 0.44 -0.22 -0.55 8.40 7.93 2msbB1 ALA 126 HA -0.06 0.03 0.40 -0.75 4.34 3.96 2msbB1 ALA 126 HB3 -0.05 0.02 0.10 -0.04 1.41 1.44 2msbB1 LEU 127 H -0.05 0.61 -0.14 -0.55 8.37 8.25 2msbB1 LEU 127 HA -0.01 0.02 0.37 -0.75 4.35 3.97 2msbB1 LEU 127 HB2 -0.00 0.00 0.08 -0.04 1.64 1.67 2msbB1 LEU 127 HB3 -0.02 0.07 0.16 -0.04 1.64 1.82 2msbB1 LEU 127 HG 0.02 0.01 -0.40 -0.04 1.64 1.23 2msbB1 LEU 127 HD13 0.02 -0.01 -0.04 -0.04 0.93 0.86 2msbB1 LEU 127 HD23 0.03 -0.02 -0.08 -0.04 0.89 0.77 2msbB1 CYS 128 H -0.05 0.62 -0.12 -0.55 8.50 8.40 2msbB1 CYS 128 HA -0.03 0.00 0.28 -0.75 4.58 4.08 2msbB1 CYS 128 HB2 -0.09 0.06 -0.10 -0.04 2.97 2.80 2msbB1 CYS 128 HB3 -0.13 -0.03 -0.48 -0.04 2.97 2.29 2msbB1 SER 129 H -0.06 0.50 -0.27 -0.55 8.46 8.08 2msbB1 SER 129 HA -0.04 0.16 0.47 -0.75 4.49 4.32 2msbB1 SER 129 HB2 -0.03 -0.06 0.04 -0.04 3.95 3.86 2msbB1 SER 129 HB3 -0.05 -0.03 0.11 -0.04 3.93 3.92 2msbB1 GLU 130 H -0.02 0.48 -0.21 -0.55 8.60 8.31 2msbB1 GLU 130 HA 0.00 0.03 0.50 -0.75 4.29 4.06 2msbB1 GLU 130 HB2 -0.01 0.11 0.15 -0.04 2.09 2.30 2msbB1 GLU 130 HB3 0.01 0.05 0.05 -0.04 1.99 2.06 2msbB1 GLU 130 HG2 0.01 -0.01 0.03 -0.04 2.34 2.33 2msbB1 GLU 130 HG3 0.00 -0.03 0.08 -0.04 2.34 2.35 2msbB1 LEU 131 H 0.03 0.34 -0.34 -0.55 8.37 7.86 2msbB1 LEU 131 HA 0.09 0.06 0.53 -0.75 4.35 4.28 2msbB1 LEU 131 HB2 0.14 0.05 -0.01 -0.04 1.64 1.78 2msbB1 LEU 131 HB3 0.33 -0.05 0.04 -0.04 1.64 1.92 2msbB1 LEU 131 HG 0.06 0.26 -0.05 -0.04 1.64 1.87 2msbB1 LEU 131 HD13 0.14 -0.04 -0.13 -0.04 0.93 0.86 2msbB1 LEU 131 HD23 0.06 -0.01 -0.09 -0.04 0.89 0.80 2msbB1 ARG 132 H 0.03 0.22 -0.73 -0.55 8.46 7.43 2msbB1 ARG 132 HA 0.01 0.08 0.35 -0.75 4.34 4.03 2msbB1 ARG 132 HB2 0.12 0.13 0.01 -0.04 1.90 2.12 2msbB1 ARG 132 HB3 0.06 -0.09 0.21 -0.04 1.80 1.94 2msbB1 ARG 132 HG2 0.02 0.07 0.03 -0.04 1.67 1.75 2msbB1 ARG 132 HG3 0.04 0.08 -0.30 -0.04 1.67 1.45 2msbB1 ARG 132 HD2 0.03 -0.03 -0.04 -0.04 3.22 3.15 2msbB1 ARG 132 HD3 0.03 -0.05 0.02 -0.04 3.22 3.17 2msbB1 GLY 133 H -0.11 0.61 -0.03 -0.55 8.43 8.36 2msbB1 GLY 133 HA2 -0.34 0.16 0.87 -0.51 4.01 4.19 2msbB1 GLY 133 HA3 -0.96 -0.02 0.28 -0.51 4.01 2.80 2msbB1 THR 134 H -0.32 0.48 0.32 -0.55 8.28 8.21 2msbB1 THR 134 HA -0.10 0.19 0.83 -0.75 4.39 4.55 2msbB1 THR 134 HB -0.04 -0.05 0.11 -0.04 4.32 4.29 2msbB1 THR 134 HG23 -0.07 0.01 -0.19 -0.04 1.22 0.94 2msbB1 VAL 135 H -0.04 0.11 0.14 -0.55 8.24 7.89 2msbB1 VAL 135 HA -0.00 0.16 0.66 -0.75 4.13 4.19 2msbB1 VAL 135 HB 0.08 -0.10 0.08 -0.04 2.12 2.14 2msbB1 VAL 135 HG13 0.18 0.04 -0.20 -0.04 0.97 0.95 2msbB1 VAL 135 HG23 -0.15 0.01 -0.05 -0.04 0.95 0.72 2msbB1 ALA 136 H 0.06 0.59 0.30 -0.55 8.40 8.80 2msbB1 ALA 136 HA 0.19 -0.02 0.25 -0.75 4.34 4.00 2msbB1 ALA 136 HB3 0.02 0.02 -0.07 -0.04 1.41 1.34 2msbB1 ILE 137 H 0.18 0.22 0.06 -0.55 8.25 8.16 2msbB1 ILE 137 HA -0.00 0.15 0.85 -0.75 4.18 4.42 2msbB1 ILE 137 HB -0.03 -0.02 0.08 -0.04 1.89 1.89 2msbB1 ILE 137 HG12 0.09 -0.05 -0.05 -0.04 1.49 1.43 2msbB1 ILE 137 HG13 0.04 0.26 -0.25 -0.04 1.21 1.22 2msbB1 ILE 137 HG23 -0.13 -0.01 -0.24 -0.04 0.93 0.51 2msbB1 ILE 137 HD13 0.03 -0.03 0.06 -0.04 0.88 0.90 2msbB1 PRO 138 HA 0.09 0.03 0.65 -0.51 4.44 4.71 2msbB1 PRO 138 HB2 0.18 0.02 -0.07 -0.04 2.28 2.37 2msbB1 PRO 138 HB3 0.01 0.09 -0.30 -0.04 2.02 1.78 2msbB1 PRO 138 HG2 0.65 0.03 -0.01 -0.04 2.03 2.67 2msbB1 PRO 138 HG3 0.20 0.09 -0.06 -0.04 2.03 2.22 2msbB1 PRO 138 HD2 -0.03 0.10 0.09 -0.04 3.68 3.80 2msbB1 PRO 138 HD3 -0.10 0.18 -0.10 -0.04 3.65 3.59 2msbB1 ARG 139 H 0.02 0.15 0.13 -0.55 8.46 8.21 2msbB1 ARG 139 HA 0.11 0.19 0.74 -0.75 4.34 4.63 2msbB1 ARG 139 HB2 -0.03 -0.03 0.02 -0.04 1.90 1.82 2msbB1 ARG 139 HB3 -0.01 0.01 0.14 -0.04 1.80 1.90 2msbB1 ARG 139 HG2 -0.02 0.08 -0.09 -0.04 1.67 1.60 2msbB1 ARG 139 HG3 -0.05 0.04 -0.01 -0.04 1.67 1.61 2msbB1 ARG 139 HD2 -0.11 -0.01 0.00 -0.04 3.22 3.07 2msbB1 ARG 139 HD3 -0.11 0.02 -0.14 -0.04 3.22 2.94 2msbB1 ASN 140 H -0.28 0.12 -0.08 -0.55 8.53 7.74 2msbB1 ASN 140 HA -1.12 0.18 0.33 -0.75 4.76 3.39 2msbB1 ASN 140 HB2 -0.23 -0.08 0.18 -0.04 2.88 2.71 2msbB1 ASN 140 HB3 -0.18 0.30 0.08 -0.04 2.79 2.95 2msbB1 ASN 140 HD21 -0.06 0.07 -0.06 -0.04 7.03 6.94 2msbB1 ASN 140 HD22 -0.08 0.16 -0.15 -0.04 7.74 7.64 2msbB1 ALA 141 H -0.39 0.25 0.12 -0.55 8.40 7.84 2msbB1 ALA 141 HA -0.08 0.14 0.36 -0.75 4.34 4.01 2msbB1 ALA 141 HB3 -0.01 0.05 0.08 -0.04 1.41 1.49 2msbB1 GLU 142 H -0.12 0.07 -0.20 -0.55 8.60 7.81 2msbB1 GLU 142 HA -0.02 0.15 0.44 -0.75 4.29 4.11 2msbB1 GLU 142 HB2 -0.05 -0.06 0.07 -0.04 2.09 2.02 2msbB1 GLU 142 HB3 -0.01 0.10 -0.01 -0.04 1.99 2.03 2msbB1 GLU 142 HG2 -0.03 0.08 0.01 -0.04 2.34 2.37 2msbB1 GLU 142 HG3 -0.02 0.06 0.01 -0.04 2.34 2.34 2msbB1 GLU 143 H -0.06 0.05 -0.14 -0.55 8.60 7.90 2msbB1 GLU 143 HA 0.15 0.13 0.38 -0.75 4.29 4.20 2msbB1 GLU 143 HB2 -0.01 -0.15 0.16 -0.04 2.09 2.05 2msbB1 GLU 143 HB3 0.19 0.10 0.05 -0.04 1.99 2.28 2msbB1 GLU 143 HG2 0.16 0.12 0.02 -0.04 2.34 2.59 2msbB1 GLU 143 HG3 0.01 -0.06 0.03 -0.04 2.34 2.28 2msbB1 ASN 144 H -0.06 0.39 -0.35 -0.55 8.53 7.97 2msbB1 ASN 144 HA 0.03 0.03 0.36 -0.75 4.76 4.42 2msbB1 ASN 144 HB2 0.17 0.02 0.00 -0.04 2.88 3.04 2msbB1 ASN 144 HB3 0.09 0.12 0.08 -0.04 2.79 3.03 2msbB1 ASN 144 HD21 0.20 0.60 0.08 -0.04 7.03 7.87 2msbB1 ASN 144 HD22 0.11 -0.05 -0.11 -0.04 7.74 7.65 2msbB1 LYS 145 H -0.00 0.47 -0.15 -0.55 8.42 8.18 2msbB1 LYS 145 HA 0.01 0.02 0.36 -0.75 4.32 3.96 2msbB1 LYS 145 HB2 0.01 0.02 0.12 -0.04 1.87 1.98 2msbB1 LYS 145 HB3 0.01 0.12 0.18 -0.04 1.79 2.05 2msbB1 LYS 145 HG2 0.01 -0.02 -0.02 -0.04 1.46 1.39 2msbB1 LYS 145 HG3 0.01 0.00 -0.24 -0.04 1.46 1.20 2msbB1 LYS 145 HD2 0.01 -0.05 0.06 -0.04 1.69 1.67 2msbB1 LYS 145 HD3 0.01 0.01 -0.01 -0.04 1.68 1.66 2msbB1 LYS 145 HE2 0.01 0.00 -0.03 -0.04 2.99 2.93 2msbB1 LYS 145 HE3 0.02 0.01 -0.04 -0.04 2.99 2.93 2msbB1 ALA 146 H -0.00 0.44 -0.21 -0.55 8.40 8.08 2msbB1 ALA 146 HA 0.04 0.02 0.37 -0.75 4.34 4.02 2msbB1 ALA 146 HB3 0.16 0.03 0.08 -0.04 1.41 1.63 2msbB1 ILE 147 H -0.27 0.53 -0.21 -0.55 8.25 7.75 2msbB1 ILE 147 HA -0.33 -0.00 0.33 -0.75 4.18 3.42 2msbB1 ILE 147 HB -0.22 0.14 0.11 -0.04 1.89 1.87 2msbB1 ILE 147 HG12 -1.34 -0.06 -0.10 -0.04 1.49 -0.05 2msbB1 ILE 147 HG13 -1.07 0.23 0.00 -0.04 1.21 0.34 2msbB1 ILE 147 HG23 -0.18 -0.01 -0.17 -0.04 0.93 0.53 2msbB1 ILE 147 HD13 -0.32 -0.03 -0.29 -0.04 0.88 0.20 2msbB1 GLN 148 H -0.06 0.53 -0.15 -0.55 8.47 8.24 2msbB1 GLN 148 HA -0.02 0.02 0.28 -0.75 4.36 3.89 2msbB1 GLN 148 HB2 0.01 0.01 0.07 -0.04 2.15 2.21 2msbB1 GLN 148 HB3 0.00 0.15 0.15 -0.04 2.02 2.28 2msbB1 GLN 148 HG2 0.01 0.03 -0.23 -0.04 2.40 2.16 2msbB1 GLN 148 HG3 0.01 0.01 -0.05 -0.04 2.39 2.32 2msbB1 GLN 148 HE21 0.02 -0.02 -0.15 -0.04 6.97 6.77 2msbB1 GLN 148 HE22 0.02 -0.06 -0.02 -0.04 7.69 7.59 2msbB1 GLU 149 H -0.00 0.58 -0.23 -0.55 8.60 8.39 2msbB1 GLU 149 HA 0.03 -0.02 0.31 -0.75 4.29 3.85 2msbB1 GLU 149 HB2 0.03 0.14 0.15 -0.04 2.09 2.37 2msbB1 GLU 149 HB3 0.04 -0.05 -0.06 -0.04 1.99 1.89 2msbB1 GLU 149 HG2 0.02 0.07 0.02 -0.04 2.34 2.40 2msbB1 GLU 149 HG3 0.03 -0.08 -0.06 -0.04 2.34 2.19 2msbB1 VAL 150 H 0.02 0.45 -0.15 -0.55 8.24 8.02 2msbB1 VAL 150 HA 0.07 0.03 0.51 -0.75 4.13 3.99 2msbB1 VAL 150 HB 0.04 0.03 0.08 -0.04 2.12 2.23 2msbB1 VAL 150 HG13 0.07 -0.03 -0.29 -0.04 0.97 0.68 2msbB1 VAL 150 HG23 0.14 0.04 0.03 -0.04 0.95 1.12 2msbB1 ALA 151 H 0.01 0.63 -0.04 -0.55 8.40 8.45 2msbB1 ALA 151 HA 0.08 -0.02 0.40 -0.75 4.34 4.05 2msbB1 ALA 151 HB3 0.02 -0.00 -0.01 -0.04 1.41 1.37 2msbB1 LYS 152 H 0.03 0.62 -0.14 -0.55 8.42 8.38 2msbB1 LYS 152 HA 0.03 0.03 0.31 -0.75 4.32 3.93 2msbB1 LYS 152 HB2 0.05 0.23 0.05 -0.04 1.87 2.15 2msbB1 LYS 152 HB3 0.02 -0.14 0.08 -0.04 1.79 1.71 2msbB1 LYS 152 HG2 0.04 0.07 -0.01 -0.04 1.46 1.52 2msbB1 LYS 152 HG3 0.09 0.17 -0.30 -0.04 1.46 1.37 2msbB1 LYS 152 HD2 0.04 -0.02 0.00 -0.04 1.69 1.67 2msbB1 LYS 152 HD3 0.01 -0.04 -0.02 -0.04 1.68 1.59 2msbB1 LYS 152 HE2 0.00 -0.03 0.02 -0.04 2.99 2.95 2msbB1 LYS 152 HE3 0.02 -0.01 0.03 -0.04 2.99 2.99 2msbB1 THR 153 H 0.04 0.25 -0.96 -0.55 8.28 7.06 2msbB1 THR 153 HA 0.01 0.07 0.68 -0.75 4.39 4.40 2msbB1 THR 153 HB 0.01 0.03 -0.14 -0.04 4.32 4.18 2msbB1 THR 153 HG23 0.03 0.11 -0.07 -0.04 1.22 1.25 2msbB1 SER 154 H 0.03 0.03 0.10 -0.55 8.46 8.08 2msbB1 SER 154 HA -0.01 0.36 0.52 -0.75 4.49 4.61 2msbB1 SER 154 HB2 0.03 0.00 -0.01 -0.04 3.95 3.93 2msbB1 SER 154 HB3 0.05 -0.07 0.12 -0.04 3.93 3.99 2msbB1 ALA 155 H -0.09 0.44 0.36 -0.55 8.40 8.56 2msbB1 ALA 155 HA -0.02 0.06 0.92 -0.75 4.34 4.55 2msbB1 ALA 155 HB3 -0.01 0.03 -0.03 -0.04 1.41 1.37 2msbB1 PHE 156 H 0.13 0.35 0.15 -0.55 8.34 8.42 2msbB1 PHE 156 HA -0.12 0.16 0.81 -0.75 4.62 4.72 2msbB1 PHE 156 HB2 0.16 0.01 0.12 -0.04 3.15 3.40 2msbB1 PHE 156 HB3 0.22 0.05 0.03 -0.04 3.06 3.32 2msbB1 PHE 156 HD2 0.01 0.13 -0.02 -0.04 7.28 7.36 2msbB1 PHE 156 HE2 0.07 0.10 -0.00 -0.04 7.38 7.50 2msbB1 PHE 156 HZ 0.20 0.13 -0.06 -0.04 7.32 7.55 2msbB1 LEU 157 H -0.02 0.54 0.41 -0.55 8.37 8.75 2msbB1 LEU 157 HA -0.06 0.32 0.84 -0.75 4.35 4.69 2msbB1 LEU 157 HB2 -0.47 -0.07 0.00 -0.04 1.64 1.06 2msbB1 LEU 157 HB3 -0.35 0.01 0.03 -0.04 1.64 1.29 2msbB1 LEU 157 HG -0.45 -0.03 -0.29 -0.04 1.64 0.84 2msbB1 LEU 157 HD13 -1.37 -0.01 -0.17 -0.04 0.93 -0.66 2msbB1 LEU 157 HD23 -0.21 0.04 -0.15 -0.04 0.89 0.52 2msbB1 GLY 158 H 0.03 0.74 0.01 -0.55 8.43 8.67 2msbB1 GLY 158 HA2 0.29 0.05 0.49 -0.51 4.01 4.33 2msbB1 GLY 158 HA3 0.13 0.07 0.33 -0.51 4.01 4.03 2msbB1 ILE 159 H -0.05 0.68 -0.05 -0.55 8.25 8.28 2msbB1 ILE 159 HA 0.10 0.27 0.84 -0.75 4.18 4.63 2msbB1 ILE 159 HB -0.21 -0.05 -0.08 -0.04 1.89 1.51 2msbB1 ILE 159 HG12 0.20 0.06 -0.23 -0.04 1.49 1.48 2msbB1 ILE 159 HG13 0.02 -0.14 -0.82 -0.04 1.21 0.23 2msbB1 ILE 159 HG23 0.11 -0.01 -0.26 -0.04 0.93 0.73 2msbB1 ILE 159 HD13 -0.30 0.01 -0.14 -0.04 0.88 0.40 2msbB1 THR 160 H 0.11 0.68 0.37 -0.55 8.28 8.88 2msbB1 THR 160 HA 0.16 0.26 0.83 -0.75 4.39 4.88 2msbB1 THR 160 HB -0.06 0.10 0.24 -0.04 4.32 4.56 2msbB1 THR 160 HG23 -0.15 0.00 -0.19 -0.04 1.22 0.84 2msbB1 ASP 161 H -0.14 0.41 0.18 -0.55 8.40 8.30 2msbB1 ASP 161 HA -0.29 0.41 0.88 -0.75 4.63 4.87 2msbB1 ASP 161 HB2 -0.57 0.08 0.04 -0.04 2.71 2.21 2msbB1 ASP 161 HB3 -1.86 -0.01 -0.31 -0.04 2.70 0.48 2msbB1 GLU 162 H -0.07 0.12 -0.18 -0.55 8.60 7.93 2msbB1 GLU 162 HA -0.06 0.06 0.42 -0.75 4.29 3.96 2msbB1 GLU 162 HB2 -0.00 0.03 -0.03 -0.04 2.09 2.04 2msbB1 GLU 162 HB3 -0.01 0.05 -0.01 -0.04 1.99 1.98 2msbB1 GLU 162 HG2 -0.01 -0.04 0.01 -0.04 2.34 2.25 2msbB1 GLU 162 HG3 -0.03 -0.04 0.06 -0.04 2.34 2.29 2msbB1 VAL 163 H -0.05 0.05 -0.27 -0.55 8.24 7.42 2msbB1 VAL 163 HA -0.02 0.12 0.56 -0.75 4.13 4.03 2msbB1 VAL 163 HB -0.03 0.01 0.06 -0.04 2.12 2.11 2msbB1 VAL 163 HG13 -0.02 0.01 -0.12 -0.04 0.97 0.80 2msbB1 VAL 163 HG23 -0.00 -0.01 -0.04 -0.04 0.95 0.86 2msbB1 THR 164 H -0.08 0.20 -0.16 -0.55 8.28 7.69 2msbB1 THR 164 HA -0.05 0.15 0.81 -0.75 4.39 4.54 2msbB1 THR 164 HB -0.06 -0.03 0.09 -0.04 4.32 4.28 2msbB1 THR 164 HG23 -0.04 0.04 -0.05 -0.04 1.22 1.13 2msbB1 GLU 165 H -0.07 0.15 0.03 -0.55 8.60 8.17 2msbB1 GLU 165 HA -0.16 0.11 0.51 -0.75 4.29 4.00 2msbB1 GLU 165 HB2 -0.07 0.04 0.11 -0.04 2.09 2.13 2msbB1 GLU 165 HB3 -0.06 -0.00 0.12 -0.04 1.99 2.00 2msbB1 GLU 165 HG2 -0.05 0.02 -0.02 -0.04 2.34 2.25 2msbB1 GLU 165 HG3 -0.07 0.02 -0.22 -0.04 2.34 2.03 2msbB1 GLY 166 H -0.30 0.10 0.17 -0.55 8.43 7.86 2msbB1 GLY 166 HA2 -0.12 -0.03 0.34 -0.51 4.01 3.69 2msbB1 GLY 166 HA3 -0.08 0.17 0.53 -0.51 4.01 4.12 2msbB1 GLN 167 H -0.20 0.61 -0.39 -0.55 8.47 7.96 2msbB1 GLN 167 HA -0.01 0.17 0.95 -0.75 4.36 4.71 2msbB1 GLN 167 HB2 -0.08 -0.01 0.18 -0.04 2.15 2.20 2msbB1 GLN 167 HB3 -0.03 -0.01 0.02 -0.04 2.02 1.96 2msbB1 GLN 167 HG2 -0.05 0.08 -0.21 -0.04 2.40 2.17 2msbB1 GLN 167 HG3 -0.03 -0.05 -0.04 -0.04 2.39 2.23 2msbB1 GLN 167 HE21 0.00 -0.01 -0.06 -0.04 6.97 6.86 2msbB1 GLN 167 HE22 -0.02 0.03 -0.17 -0.04 7.69 7.48 2msbB1 PHE 168 H 0.23 0.22 -0.01 -0.55 8.34 8.22 2msbB1 PHE 168 HA 0.03 0.18 0.52 -0.75 4.62 4.59 2msbB1 PHE 168 HB2 0.18 0.02 0.09 -0.04 3.15 3.39 2msbB1 PHE 168 HB3 0.11 0.00 -0.10 -0.04 3.06 3.03 2msbB1 PHE 168 HD2 0.12 0.06 -0.23 -0.04 7.28 7.19 2msbB1 PHE 168 HE2 -0.01 0.04 -0.17 -0.04 7.38 7.20 2msbB1 PHE 168 HZ -0.01 -0.03 -0.05 -0.04 7.32 7.19 2msbB1 MET 169 H 0.05 0.68 0.45 -0.55 8.47 9.11 2msbB1 MET 169 HA -0.11 0.16 0.96 -0.75 4.52 4.77 2msbB1 MET 169 HB2 0.02 -0.07 -0.03 -0.04 2.15 2.03 2msbB1 MET 169 HB3 0.02 0.08 0.00 -0.04 2.03 2.09 2msbB1 MET 169 HG2 -0.01 0.03 -0.37 -0.04 2.63 2.23 2msbB1 MET 169 HG3 -0.03 0.03 -0.04 -0.04 2.56 2.48 2msbB1 MET 169 HE3 0.01 -0.01 -0.04 -0.04 2.10 2.01 2msbB1 TYR 170 H -0.06 0.64 0.06 -0.55 8.29 8.38 2msbB1 TYR 170 HA 0.07 0.25 0.65 -0.75 4.56 4.78 2msbB1 TYR 170 HB2 0.06 0.19 -0.02 -0.04 3.06 3.25 2msbB1 TYR 170 HB3 0.05 -0.08 0.08 -0.04 2.98 2.99 2msbB1 TYR 170 HD2 0.06 0.15 -0.07 -0.04 7.15 7.25 2msbB1 TYR 170 HE2 0.11 0.06 -0.08 -0.04 6.85 6.90 2msbB1 VAL 171 H 0.20 0.53 0.21 -0.55 8.24 8.63 2msbB1 VAL 171 HA 0.11 0.06 0.35 -0.75 4.13 3.89 2msbB1 VAL 171 HB 0.08 0.02 0.08 -0.04 2.12 2.25 2msbB1 VAL 171 HG13 0.27 -0.00 -0.11 -0.04 0.97 1.09 2msbB1 VAL 171 HG23 0.09 0.04 0.06 -0.04 0.95 1.10 2msbB1 THR 172 H 0.13 0.05 -0.33 -0.55 8.28 7.59 2msbB1 THR 172 HA 0.04 0.16 0.71 -0.75 4.39 4.54 2msbB1 THR 172 HB 0.01 0.03 0.10 -0.04 4.32 4.42 2msbB1 THR 172 HG23 -0.00 -0.01 -0.01 -0.04 1.22 1.16 2msbB1 GLY 173 H 0.15 0.35 -0.44 -0.55 8.43 7.95 2msbB1 GLY 173 HA2 0.09 -0.03 0.30 -0.51 4.01 3.86 2msbB1 GLY 173 HA3 0.08 0.19 0.83 -0.51 4.01 4.60 2msbB1 GLY 174 H 0.08 0.07 0.08 -0.55 8.43 8.12 2msbB1 GLY 174 HA2 0.09 -0.03 0.39 -0.51 4.01 3.95 2msbB1 GLY 174 HA3 0.20 0.23 0.68 -0.51 4.01 4.61 2msbB1 ARG 175 H 0.06 0.09 0.16 -0.55 8.46 8.22 2msbB1 ARG 175 HA -0.04 0.15 0.71 -0.75 4.34 4.41 2msbB1 ARG 175 HB2 0.04 -0.02 0.11 -0.04 1.90 1.98 2msbB1 ARG 175 HB3 0.03 0.11 0.11 -0.04 1.80 2.00 2msbB1 ARG 175 HG2 0.01 0.04 0.00 -0.04 1.67 1.69 2msbB1 ARG 175 HG3 0.03 -0.10 0.05 -0.04 1.67 1.60 2msbB1 ARG 175 HD2 0.02 -0.02 0.01 -0.04 3.22 3.19 2msbB1 ARG 175 HD3 0.03 -0.01 0.03 -0.04 3.22 3.23 2msbB1 LEU 176 H -0.08 0.53 0.23 -0.55 8.37 8.50 2msbB1 LEU 176 HA -0.64 -0.04 0.32 -0.75 4.35 3.25 2msbB1 LEU 176 HB2 -0.03 -0.06 -0.09 -0.04 1.64 1.42 2msbB1 LEU 176 HB3 0.11 -0.01 0.08 -0.04 1.64 1.77 2msbB1 LEU 176 HG 0.12 0.18 -0.41 -0.04 1.64 1.49 2msbB1 LEU 176 HD13 0.21 -0.03 -0.08 -0.04 0.93 0.98 2msbB1 LEU 176 HD23 0.28 -0.05 -0.10 -0.04 0.89 0.98 2msbB1 THR 177 H 0.33 0.06 0.06 -0.55 8.28 8.18 2msbB1 THR 177 HA 0.12 0.18 0.82 -0.75 4.39 4.75 2msbB1 THR 177 HB 0.15 -0.01 0.13 -0.04 4.32 4.54 2msbB1 THR 177 HG23 0.16 0.04 -0.01 -0.04 1.22 1.37 2msbB1 TYR 178 H 0.32 0.09 0.12 -0.55 8.29 8.27 2msbB1 TYR 178 HA -0.02 0.05 0.29 -0.75 4.56 4.13 2msbB1 TYR 178 HB2 0.03 0.06 -0.01 -0.04 3.06 3.10 2msbB1 TYR 178 HB3 0.11 0.02 -0.06 -0.04 2.98 3.01 2msbB1 TYR 178 HD2 0.07 0.13 -0.23 -0.04 7.15 7.08 2msbB1 TYR 178 HE2 0.00 0.02 -0.20 -0.04 6.85 6.63 2msbB1 SER 179 H -0.86 0.26 0.19 -0.55 8.46 7.50 2msbB1 SER 179 HA -1.75 0.12 0.54 -0.75 4.49 2.66 2msbB1 SER 179 HB2 -1.16 -0.12 0.04 -0.04 3.95 2.67 2msbB1 SER 179 HB3 -0.27 0.15 -0.22 -0.04 3.93 3.54 2msbB1 ASN 180 H -3.27 0.14 -0.03 -0.55 8.53 4.83 2msbB1 ASN 180 HA -0.77 0.21 0.69 -0.75 4.76 4.13 2msbB1 ASN 180 HB2 -0.90 -0.03 -0.26 -0.04 2.88 1.64 2msbB1 ASN 180 HB3 -1.43 0.05 0.07 -0.04 2.79 1.44 2msbB1 ASN 180 HD21 -0.10 -0.01 -0.20 -0.04 7.03 6.69 2msbB1 ASN 180 HD22 -0.14 0.43 0.01 -0.04 7.74 8.00 2msbB1 TRP 181 H -0.62 0.12 -0.07 -0.55 7.97 6.86 2msbB1 TRP 181 HA -0.09 -0.04 0.38 -0.75 4.62 4.11 2msbB1 TRP 181 HB2 -0.17 -0.01 0.01 -0.04 3.23 3.03 2msbB1 TRP 181 HB3 -0.08 0.20 -0.13 -0.04 3.23 3.18 2msbB1 TRP 181 HD1 -0.20 0.03 -0.02 -0.04 7.22 6.98 2msbB1 TRP 181 HE1 -0.11 0.05 -0.04 -0.04 10.20 10.06 2msbB1 TRP 181 HE3 0.05 0.13 -0.30 -0.04 7.59 7.44 2msbB1 TRP 181 HZ2 -0.91 0.02 -0.09 -0.04 7.44 6.42 2msbB1 TRP 181 HZ3 -0.07 -0.09 -0.36 -0.04 7.13 6.57 2msbB1 TRP 181 HH2 -0.96 0.01 -0.15 -0.04 7.19 6.04 2msbB1 LYS 182 H 0.29 0.59 0.35 -0.55 8.42 9.10 2msbB1 LYS 182 HA 0.04 0.04 0.53 -0.75 4.32 4.17 2msbB1 LYS 182 HB2 0.10 -0.05 0.05 -0.04 1.87 1.92 2msbB1 LYS 182 HB3 0.13 0.03 0.13 -0.04 1.79 2.04 2msbB1 LYS 182 HG2 0.04 0.17 -0.07 -0.04 1.46 1.56 2msbB1 LYS 182 HG3 0.04 -0.05 0.08 -0.04 1.46 1.49 2msbB1 LYS 182 HD2 0.05 -0.03 -0.06 -0.04 1.69 1.61 2msbB1 LYS 182 HD3 0.06 -0.02 -0.06 -0.04 1.68 1.61 2msbB1 LYS 182 HE2 0.02 0.05 -0.02 -0.04 2.99 3.00 2msbB1 LYS 182 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.96 2msbB1 LYS 183 H 0.02 0.08 0.14 -0.55 8.42 8.11 2msbB1 LYS 183 HA 0.01 0.05 0.42 -0.75 4.32 4.05 2msbB1 LYS 183 HB2 0.00 0.00 0.14 -0.04 1.87 1.97 2msbB1 LYS 183 HB3 0.01 -0.02 0.12 -0.04 1.79 1.86 2msbB1 LYS 183 HG2 -0.00 0.05 -0.23 -0.04 1.46 1.24 2msbB1 LYS 183 HG3 -0.00 0.00 0.03 -0.04 1.46 1.45 2msbB1 LYS 183 HD2 -0.00 -0.00 0.00 -0.04 1.69 1.65 2msbB1 LYS 183 HD3 0.00 -0.01 -0.05 -0.04 1.68 1.58 2msbB1 LYS 183 HE2 -0.00 0.01 -0.05 -0.04 2.99 2.90 2msbB1 LYS 183 HE3 -0.01 0.00 -0.01 -0.04 2.99 2.94 2msbB1 ASP 184 H -0.02 0.14 0.18 -0.55 8.40 8.15 2msbB1 ASP 184 HA -0.04 0.02 0.29 -0.75 4.63 4.15 2msbB1 ASP 184 HB2 -0.00 0.23 0.06 -0.04 2.71 2.96 2msbB1 ASP 184 HB3 -0.01 -0.03 0.18 -0.04 2.70 2.79 2msbB1 GLU 185 H -0.03 0.43 -0.16 -0.55 8.60 8.30 2msbB1 GLU 185 HA -0.13 -0.02 0.63 -0.75 4.29 4.02 2msbB1 GLU 185 HB2 0.20 0.15 0.10 -0.04 2.09 2.50 2msbB1 GLU 185 HB3 0.08 -0.26 0.17 -0.04 1.99 1.94 2msbB1 GLU 185 HG2 0.05 0.19 -0.38 -0.04 2.34 2.16 2msbB1 GLU 185 HG3 0.13 -0.00 0.06 -0.04 2.34 2.49 2msbB1 PRO 186 HA -0.33 -0.09 0.46 -0.51 4.44 3.97 2msbB1 PRO 186 HB2 -0.22 -0.02 0.04 -0.04 2.28 2.04 2msbB1 PRO 186 HB3 -1.47 0.00 0.09 -0.04 2.02 0.60 2msbB1 PRO 186 HG2 -0.37 0.07 0.06 -0.04 2.03 1.75 2msbB1 PRO 186 HG3 -0.66 0.05 0.06 -0.04 2.03 1.43 2msbB1 PRO 186 HD2 -0.87 0.18 0.41 -0.04 3.68 3.35 2msbB1 PRO 186 HD3 -3.14 0.04 0.11 -0.04 3.65 0.62 2msbB1 ASN 187 H -0.05 -0.02 0.24 -0.55 8.53 8.15 2msbB1 ASN 187 HA -0.06 0.33 0.96 -0.75 4.76 5.23 2msbB1 ASN 187 HB2 0.02 0.01 0.15 -0.04 2.88 3.02 2msbB1 ASN 187 HB3 -0.02 0.39 0.03 -0.04 2.79 3.15 2msbB1 ASN 187 HD21 0.08 -0.04 0.01 -0.04 7.03 7.04 2msbB1 ASN 187 HD22 0.08 0.09 0.03 -0.04 7.74 7.90 2msbB1 ASP 188 H 0.02 -0.01 0.11 -0.55 8.40 7.97 2msbB1 ASP 188 HA 0.05 -0.04 0.35 -0.75 4.63 4.23 2msbB1 ASP 188 HB2 -0.01 -0.02 -0.10 -0.04 2.71 2.55 2msbB1 ASP 188 HB3 -0.02 0.20 -0.02 -0.04 2.70 2.82 2msbB1 HIS 189 H 0.14 -0.08 -0.33 -0.55 8.41 7.59 2msbB1 HIS 189 HA -0.00 0.18 0.23 -0.75 4.63 4.29 2msbB1 HIS 189 HB2 0.00 0.03 0.02 -0.04 3.26 3.27 2msbB1 HIS 189 HB3 0.02 -0.06 -0.03 -0.04 3.20 3.09 2msbB1 HIS 189 HD2 0.00 0.06 0.02 -0.04 6.97 7.01 2msbB1 HIS 189 HE1 0.01 -0.00 -0.01 -0.04 7.75 7.71 2msbB1 GLY 190 H -0.93 0.13 0.14 -0.55 8.43 7.23 2msbB1 GLY 190 HA2 -0.23 0.06 0.36 -0.51 4.01 3.68 2msbB1 GLY 190 HA3 0.01 -0.04 0.41 -0.51 4.01 3.88 2msbB1 SER 191 H 0.03 0.09 0.20 -0.55 8.46 8.22 2msbB1 SER 191 HA -0.01 0.11 0.46 -0.75 4.49 4.29 2msbB1 SER 191 HB2 0.01 0.01 0.17 -0.04 3.95 4.10 2msbB1 SER 191 HB3 0.01 -0.02 0.13 -0.04 3.93 4.01 2msbB1 GLY 192 H 0.02 0.39 -0.63 -0.55 8.43 7.67 2msbB1 GLY 192 HA2 0.01 0.10 0.17 -0.51 4.01 3.78 2msbB1 GLY 192 HA3 0.01 0.17 0.81 -0.51 4.01 4.49 2msbB1 GLU 193 H 0.04 0.26 -0.03 -0.55 8.60 8.32 2msbB1 GLU 193 HA 0.07 0.02 0.49 -0.75 4.29 4.12 2msbB1 GLU 193 HB2 0.09 -0.16 0.02 -0.04 2.09 1.99 2msbB1 GLU 193 HB3 0.10 -0.00 -0.40 -0.04 1.99 1.65 2msbB1 GLU 193 HG2 0.09 -0.05 -0.20 -0.04 2.34 2.14 2msbB1 GLU 193 HG3 0.11 0.27 -0.61 -0.04 2.34 2.06 2msbB1 ASP 194 H 0.05 0.06 0.11 -0.55 8.40 8.07 2msbB1 ASP 194 HA 0.04 0.24 1.02 -0.75 4.63 5.18 2msbB1 ASP 194 HB2 -0.01 -0.01 0.04 -0.04 2.71 2.69 2msbB1 ASP 194 HB3 -0.04 -0.13 0.02 -0.04 2.70 2.50 2msbB1 CYS 195 H 0.06 0.40 0.22 -0.55 8.50 8.64 2msbB1 CYS 195 HA -0.16 0.31 1.07 -0.75 4.58 5.05 2msbB1 CYS 195 HB2 0.04 0.05 -0.10 -0.04 2.97 2.91 2msbB1 CYS 195 HB3 -0.10 0.08 0.12 -0.04 2.97 3.02 2msbB1 VAL 196 H -0.11 0.34 0.32 -0.55 8.24 8.24 2msbB1 VAL 196 HA 0.03 0.18 1.01 -0.75 4.13 4.59 2msbB1 VAL 196 HB -0.31 0.03 0.09 -0.04 2.12 1.89 2msbB1 VAL 196 HG13 -0.69 -0.01 -0.22 -0.04 0.97 0.02 2msbB1 VAL 196 HG23 0.08 -0.00 -0.31 -0.04 0.95 0.67 2msbB1 THR 197 H -0.12 0.67 0.31 -0.55 8.28 8.59 2msbB1 THR 197 HA -0.28 0.33 1.09 -0.75 4.39 4.77 2msbB1 THR 197 HB -0.39 0.06 -0.14 -0.04 4.32 3.81 2msbB1 THR 197 HG23 -1.19 -0.03 -0.37 -0.04 1.22 -0.41 2msbB1 ILE 198 H -0.21 0.66 0.25 -0.55 8.25 8.39 2msbB1 ILE 198 HA 0.01 0.19 0.65 -0.75 4.18 4.28 2msbB1 ILE 198 HB -0.22 -0.05 -0.03 -0.04 1.89 1.55 2msbB1 ILE 198 HG12 0.03 0.06 -0.14 -0.04 1.49 1.40 2msbB1 ILE 198 HG13 0.18 0.15 -0.19 -0.04 1.21 1.32 2msbB1 ILE 198 HG23 -0.10 0.04 0.03 -0.04 0.93 0.85 2msbB1 ILE 198 HD13 0.05 -0.04 -0.04 -0.04 0.88 0.81 2msbB1 VAL 199 H 0.06 0.74 0.05 -0.55 8.24 8.54 2msbB1 VAL 199 HA -0.01 0.12 0.78 -0.75 4.13 4.27 2msbB1 VAL 199 HB 0.02 -0.15 0.15 -0.04 2.12 2.09 2msbB1 VAL 199 HG13 -0.02 0.01 -0.19 -0.04 0.97 0.73 2msbB1 VAL 199 HG23 0.05 0.12 -0.14 -0.04 0.95 0.95 2msbB1 ASP 200 H 0.02 0.10 0.08 -0.55 8.40 8.06 2msbB1 ASP 200 HA 0.02 0.13 0.53 -0.75 4.63 4.55 2msbB1 ASP 200 HB2 0.01 0.04 0.04 -0.04 2.71 2.76 2msbB1 ASP 200 HB3 0.01 0.04 0.09 -0.04 2.70 2.80 2msbB1 ASN 201 H 0.02 0.21 0.15 -0.55 8.53 8.36 2msbB1 ASN 201 HA 0.01 0.05 0.31 -0.75 4.76 4.38 2msbB1 ASN 201 HB2 0.01 -0.04 -0.17 -0.04 2.88 2.63 2msbB1 ASN 201 HB3 0.01 0.17 0.19 -0.04 2.79 3.12 2msbB1 ASN 201 HD21 0.00 0.00 0.03 -0.04 7.03 7.02 2msbB1 ASN 201 HD22 0.01 -0.01 0.04 -0.04 7.74 7.74 2msbB1 GLY 202 H 0.03 0.29 -0.49 -0.55 8.43 7.72 2msbB1 GLY 202 HA2 0.07 0.06 0.18 -0.51 4.01 3.81 2msbB1 GLY 202 HA3 0.05 0.04 0.29 -0.51 4.01 3.88 2msbB1 LEU 203 H 0.05 0.18 -0.60 -0.55 8.37 7.45 2msbB1 LEU 203 HA -0.06 0.24 0.52 -0.75 4.35 4.30 2msbB1 LEU 203 HB2 0.04 -0.00 -0.03 -0.04 1.64 1.61 2msbB1 LEU 203 HB3 0.04 -0.05 0.02 -0.04 1.64 1.61 2msbB1 LEU 203 HG -0.00 0.06 -0.12 -0.04 1.64 1.54 2msbB1 LEU 203 HD13 0.01 -0.03 0.01 -0.04 0.93 0.88 2msbB1 LEU 203 HD23 -0.07 0.02 -0.11 -0.04 0.89 0.70 2msbB1 TRP 204 H 0.03 0.45 0.25 -0.55 7.97 8.16 2msbB1 TRP 204 HA -0.12 0.36 1.09 -0.75 4.62 5.19 2msbB1 TRP 204 HB2 -0.56 -0.15 -0.21 -0.04 3.23 2.27 2msbB1 TRP 204 HB3 -0.53 -0.00 -0.13 -0.04 3.23 2.53 2msbB1 TRP 204 HD1 -0.18 0.11 -0.62 -0.04 7.22 6.49 2msbB1 TRP 204 HE1 -0.11 0.04 -0.11 -0.04 10.20 9.97 2msbB1 TRP 204 HE3 -2.39 0.00 -0.14 -0.04 7.59 5.02 2msbB1 TRP 204 HZ2 0.01 0.04 -0.15 -0.04 7.44 7.30 2msbB1 TRP 204 HZ3 -0.66 0.06 -0.04 -0.04 7.13 6.44 2msbB1 TRP 204 HH2 -0.14 0.28 -0.04 -0.04 7.19 7.24 2msbB1 ASN 205 H 0.13 0.65 0.29 -0.55 8.53 9.05 2msbB1 ASN 205 HA 0.32 0.08 0.82 -0.75 4.76 5.23 2msbB1 ASN 205 HB2 0.10 0.04 -0.12 -0.04 2.88 2.86 2msbB1 ASN 205 HB3 0.04 -0.03 -0.01 -0.04 2.79 2.75 2msbB1 ASN 205 HD21 0.01 -0.01 -0.03 -0.04 7.03 6.96 2msbB1 ASN 205 HD22 0.00 -0.07 -0.12 -0.04 7.74 7.50 2msbB1 ASP 206 H 0.21 0.03 0.21 -0.55 8.40 8.30 2msbB1 ASP 206 HA 0.21 0.34 0.99 -0.75 4.63 5.42 2msbB1 ASP 206 HB2 0.24 0.16 0.04 -0.04 2.71 3.11 2msbB1 ASP 206 HB3 0.19 0.01 0.11 -0.04 2.70 2.97 2msbB1 ILE 207 H 0.11 0.66 0.14 -0.55 8.25 8.60 2msbB1 ILE 207 HA 0.07 0.12 0.65 -0.75 4.18 4.27 2msbB1 ILE 207 HB -0.04 0.07 -0.39 -0.04 1.89 1.48 2msbB1 ILE 207 HG12 0.09 0.05 -0.10 -0.04 1.49 1.49 2msbB1 ILE 207 HG13 0.11 -0.20 0.11 -0.04 1.21 1.20 2msbB1 ILE 207 HG23 -0.04 0.03 -0.39 -0.04 0.93 0.49 2msbB1 ILE 207 HD13 0.04 0.02 0.01 -0.04 0.88 0.91 2msbB1 SER 208 H 0.11 0.20 0.15 -0.55 8.46 8.36 2msbB1 SER 208 HA 0.09 0.05 0.62 -0.75 4.49 4.49 2msbB1 SER 208 HB2 0.09 0.18 0.18 -0.04 3.95 4.36 2msbB1 SER 208 HB3 0.12 0.00 0.15 -0.04 3.93 4.16 2msbB1 CYS 209 H 0.06 0.17 0.26 -0.55 8.50 8.44 2msbB1 CYS 209 HA 0.02 0.15 0.54 -0.75 4.58 4.54 2msbB1 CYS 209 HB2 0.04 0.04 0.09 -0.04 2.97 3.10 2msbB1 CYS 209 HB3 0.04 -0.01 0.14 -0.04 2.97 3.09 2msbB1 GLN 210 H 0.11 -0.02 -0.34 -0.55 8.47 7.68 2msbB1 GLN 210 HA 0.10 0.11 0.68 -0.75 4.36 4.49 2msbB1 GLN 210 HB2 0.07 -0.04 0.06 -0.04 2.15 2.19 2msbB1 GLN 210 HB3 0.08 0.02 -0.04 -0.04 2.02 2.05 2msbB1 GLN 210 HG2 0.05 0.03 0.02 -0.04 2.40 2.46 2msbB1 GLN 210 HG3 0.06 0.03 0.08 -0.04 2.39 2.52 2msbB1 GLN 210 HE21 0.04 -0.02 0.04 -0.04 6.97 6.99 2msbB1 GLN 210 HE22 0.05 0.03 0.08 -0.04 7.69 7.81 2msbB1 ALA 211 H 0.25 0.24 -0.37 -0.55 8.40 7.97 2msbB1 ALA 211 HA 0.12 0.06 0.40 -0.75 4.34 4.17 2msbB1 ALA 211 HB3 0.26 0.01 -0.00 -0.04 1.41 1.64 2msbB1 SER 212 H -0.04 0.13 0.07 -0.55 8.46 8.07 2msbB1 SER 212 HA 0.19 0.23 0.40 -0.75 4.49 4.55 2msbB1 SER 212 HB2 -0.07 -0.02 0.04 -0.04 3.95 3.85 2msbB1 SER 212 HB3 -0.02 0.02 -0.32 -0.04 3.93 3.57 2msbB1 HIS 213 H 0.21 0.62 0.24 -0.55 8.41 8.94 2msbB1 HIS 213 HA -0.11 0.17 0.69 -0.75 4.63 4.63 2msbB1 HIS 213 HB2 -1.21 -0.02 -0.13 -0.04 3.26 1.85 2msbB1 HIS 213 HB3 -0.40 0.04 -0.21 -0.04 3.20 2.60 2msbB1 HIS 213 HD2 -0.45 0.04 -0.66 -0.04 6.97 5.86 2msbB1 HIS 213 HE1 -0.11 -0.04 -0.09 -0.04 7.75 7.47 2msbB1 THR 214 H 0.03 0.60 0.26 -0.55 8.28 8.62 2msbB1 THR 214 HA 0.07 0.23 0.50 -0.75 4.39 4.43 2msbB1 THR 214 HB 0.05 0.02 0.07 -0.04 4.32 4.42 2msbB1 THR 214 HG23 0.08 0.01 -0.16 -0.04 1.22 1.11 2msbB1 ALA 215 H 0.09 0.47 0.27 -0.55 8.40 8.69 2msbB1 ALA 215 HA 0.14 0.05 0.73 -0.75 4.34 4.51 2msbB1 ALA 215 HB3 0.07 -0.02 0.08 -0.04 1.41 1.50 2msbB1 VAL 216 H 0.09 0.26 0.23 -0.55 8.24 8.27 2msbB1 VAL 216 HA 0.07 0.32 0.94 -0.75 4.13 4.70 2msbB1 VAL 216 HB 0.03 -0.00 0.13 -0.04 2.12 2.24 2msbB1 VAL 216 HG13 0.07 -0.01 -0.13 -0.04 0.97 0.86 2msbB1 VAL 216 HG23 0.02 0.01 -0.26 -0.04 0.95 0.69 2msbB1 CYS 217 H 0.11 0.64 0.34 -0.55 8.50 9.03 2msbB1 CYS 217 HA -0.01 0.18 1.10 -0.75 4.58 5.10 2msbB1 CYS 217 HB2 0.08 -0.02 -0.00 -0.04 2.97 2.98 2msbB1 CYS 217 HB3 -0.25 0.08 0.02 -0.04 2.97 2.78 2msbB1 GLU 218 H -0.15 0.65 0.31 -0.55 8.60 8.86 2msbB1 GLU 218 HA 0.02 0.40 1.21 -0.75 4.29 5.17 2msbB1 GLU 218 HB2 -0.21 0.05 0.03 -0.04 2.09 1.92 2msbB1 GLU 218 HB3 0.28 -0.15 -0.09 -0.04 1.99 1.99 2msbB1 GLU 218 HG2 -0.03 0.02 -0.22 -0.04 2.34 2.07 2msbB1 GLU 218 HG3 -0.11 0.03 -0.33 -0.04 2.34 1.89 2msbB1 PHE 219 H 0.06 0.51 0.36 -0.55 8.34 8.72 2msbB1 PHE 219 HA -0.00 0.21 0.94 -0.75 4.62 5.01 2msbB1 PHE 219 HB2 0.11 -0.10 0.03 -0.04 3.15 3.14 2msbB1 PHE 219 HB3 0.05 0.13 -0.01 -0.04 3.06 3.19 2msbB1 PHE 219 HD2 0.02 0.04 -0.15 -0.04 7.28 7.15 2msbB1 PHE 219 HE2 0.00 0.16 -0.24 -0.04 7.38 7.26 2msbB1 PHE 219 HZ -0.00 -0.04 -0.15 -0.04 7.32 7.08 2msbB1 PRO 220 HA -0.04 0.21 0.67 -0.51 4.44 4.77 2msbB1 PRO 220 HB2 0.01 0.04 0.06 -0.04 2.28 2.34 2msbB1 PRO 220 HB3 -0.01 -0.01 0.13 -0.04 2.02 2.08 2msbB1 PRO 220 HG2 0.07 0.02 0.16 -0.04 2.03 2.24 2msbB1 PRO 220 HG3 0.03 0.04 0.11 -0.04 2.03 2.17 2msbB1 PRO 220 HD2 0.16 0.15 0.29 -0.04 3.68 4.23 2msbB1 PRO 220 HD3 0.00 0.12 0.20 -0.04 3.65 3.93 2msbB1 ALA 221 H -0.09 0.82 0.06 -0.55 8.40 8.64 2msbB1 ALA 221 HA 0.14 0.19 0.54 -0.75 4.34 4.45 2msbB1 ALA 221 HB3 -0.30 -0.01 -0.16 -0.04 1.41 0.89