============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 12 1.000 6.144 4.497 1.288 -99.200 -91.000 HIS 14 0.900 2.184 7.729 -0.346 -99.200 -91.000 HIS 24 0.900 -6.128 0.939 6.769 -99.200 -91.000 HIS 26 0.900 -11.117 -6.252 -0.876 -99.200 -91.000 TRP 27 1.040 -7.602 0.359 -0.519 -99.200 -91.000 TRP6 27 1.020 -8.567 -0.686 -2.394 -99.200 -91.000 HIS 28 0.900 -2.418 -5.951 5.494 -99.200 -91.000 HIS 43 0.900 8.295 -3.422 8.851 -99.200 -91.000 TYR 45 0.840 -0.082 -2.869 7.234 -99.200 -91.000 PHE 56 1.000 -8.855 4.321 4.671 -99.200 -91.000 PHE 61 1.000 1.691 -1.560 -1.725 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1owtA1 SER 124 HA 0.00 -0.00 0.11 -0.75 4.49 3.84 1owtA1 SER 124 HB2 0.01 -0.01 0.08 -0.04 3.95 3.98 1owtA1 SER 124 HB3 0.00 0.01 0.09 -0.04 3.93 3.99 1owtA1 ASP 125 H -0.00 0.26 0.01 -0.55 8.40 8.12 1owtA1 ASP 125 HA 0.00 0.12 0.52 -0.75 4.63 4.52 1owtA1 ASP 125 HB2 -0.02 -0.03 0.23 -0.04 2.71 2.85 1owtA1 ASP 125 HB3 -0.02 -0.00 0.08 -0.04 2.70 2.72 1owtA1 ALA 126 H 0.03 0.53 -0.17 -0.55 8.40 8.23 1owtA1 ALA 126 HA 0.02 0.08 0.61 -0.75 4.34 4.30 1owtA1 ALA 126 HB3 0.06 0.03 0.04 -0.04 1.41 1.50 1owtA1 LEU 127 H -0.04 0.32 0.11 -0.55 8.37 8.22 1owtA1 LEU 127 HA -0.13 0.15 0.63 -0.75 4.35 4.25 1owtA1 LEU 127 HB2 -0.18 0.03 -0.00 -0.04 1.64 1.45 1owtA1 LEU 127 HB3 -0.22 0.01 0.05 -0.04 1.64 1.44 1owtA1 LEU 127 HG -1.07 -0.02 0.11 -0.04 1.64 0.62 1owtA1 LEU 127 HD13 -0.42 -0.01 -0.06 -0.04 0.93 0.41 1owtA1 LEU 127 HD23 -0.37 0.01 0.04 -0.04 0.89 0.53 1owtA1 LEU 128 H 0.06 0.05 -0.47 -0.55 8.37 7.46 1owtA1 LEU 128 HA -0.10 0.21 0.75 -0.75 4.35 4.46 1owtA1 LEU 128 HB2 -0.05 -0.04 -0.15 -0.04 1.64 1.36 1owtA1 LEU 128 HB3 0.00 0.10 0.04 -0.04 1.64 1.74 1owtA1 LEU 128 HG -0.06 0.01 0.05 -0.04 1.64 1.60 1owtA1 LEU 128 HD13 -0.01 0.04 0.09 -0.04 0.93 1.00 1owtA1 LEU 128 HD23 -0.07 0.01 0.19 -0.04 0.89 0.98 1owtA1 VAL 129 H 0.04 0.12 0.15 -0.55 8.24 8.01 1owtA1 VAL 129 HA 0.11 -0.09 0.47 -0.75 4.13 3.87 1owtA1 VAL 129 HB 0.02 -0.00 0.15 -0.04 2.12 2.25 1owtA1 VAL 129 HG13 0.02 0.14 -0.15 -0.04 0.97 0.94 1owtA1 VAL 129 HG23 0.02 -0.00 0.13 -0.04 0.95 1.06 1owtA1 PRO 130 HA 0.03 0.12 0.56 -0.51 4.44 4.63 1owtA1 PRO 130 HB2 -0.03 -0.24 0.22 -0.04 2.28 2.19 1owtA1 PRO 130 HB3 -0.01 0.08 0.10 -0.04 2.02 2.16 1owtA1 PRO 130 HG2 -0.12 -0.09 0.05 -0.04 2.03 1.83 1owtA1 PRO 130 HG3 -0.10 0.16 0.05 -0.04 2.03 2.10 1owtA1 PRO 130 HD2 0.00 0.27 0.08 -0.04 3.68 3.99 1owtA1 PRO 130 HD3 0.10 0.00 0.15 -0.04 3.65 3.86 1owtA1 ASP 131 H -0.02 0.03 0.10 -0.55 8.40 7.96 1owtA1 ASP 131 HA -0.01 0.20 0.62 -0.75 4.63 4.68 1owtA1 ASP 131 HB2 -0.02 0.04 0.13 -0.04 2.71 2.82 1owtA1 ASP 131 HB3 -0.03 -0.25 0.27 -0.04 2.70 2.66 1owtA1 LYS 132 H -0.02 0.05 0.15 -0.55 8.42 8.04 1owtA1 LYS 132 HA -0.01 0.28 0.84 -0.75 4.32 4.68 1owtA1 LYS 132 HB2 -0.02 -0.02 0.02 -0.04 1.87 1.81 1owtA1 LYS 132 HB3 -0.01 0.05 0.14 -0.04 1.79 1.93 1owtA1 LYS 132 HG2 -0.01 0.07 -0.06 -0.04 1.46 1.42 1owtA1 LYS 132 HG3 -0.02 -0.14 -0.08 -0.04 1.46 1.19 1owtA1 LYS 132 HD2 -0.03 -0.01 0.01 -0.04 1.69 1.62 1owtA1 LYS 132 HD3 -0.02 0.03 0.00 -0.04 1.68 1.66 1owtA1 LYS 132 HE2 -0.03 -0.02 0.01 -0.04 2.99 2.91 1owtA1 LYS 132 HE3 -0.02 0.02 -0.00 -0.04 2.99 2.94 1owtA1 CYS 133 H -0.02 -0.10 -0.04 -0.55 8.50 7.78 1owtA1 CYS 133 HA 0.00 0.21 0.63 -0.75 4.58 4.67 1owtA1 CYS 133 HB2 -0.03 -0.08 -0.03 -0.04 2.97 2.78 1owtA1 CYS 133 HB3 -0.01 -0.02 -0.41 -0.04 2.97 2.50 1owtA1 LYS 134 H 0.03 0.85 0.11 -0.55 8.42 8.86 1owtA1 LYS 134 HA 0.04 0.10 0.75 -0.75 4.32 4.45 1owtA1 LYS 134 HB2 0.03 0.05 0.08 -0.04 1.87 1.98 1owtA1 LYS 134 HB3 0.04 -0.04 0.17 -0.04 1.79 1.92 1owtA1 LYS 134 HG2 -0.01 0.02 -0.24 -0.04 1.46 1.19 1owtA1 LYS 134 HG3 0.01 -0.00 0.00 -0.04 1.46 1.43 1owtA1 LYS 134 HD2 0.01 0.00 -0.03 -0.04 1.69 1.63 1owtA1 LYS 134 HD3 0.03 0.00 -0.04 -0.04 1.68 1.63 1owtA1 LYS 134 HE2 0.00 -0.01 -0.05 -0.04 2.99 2.90 1owtA1 LYS 134 HE3 0.01 -0.01 -0.08 -0.04 2.99 2.87 1owtA1 PHE 135 H 0.14 0.15 0.08 -0.55 8.34 8.15 1owtA1 PHE 135 HA -0.10 0.22 0.69 -0.75 4.62 4.68 1owtA1 PHE 135 HB2 -0.02 0.04 -0.25 -0.04 3.15 2.88 1owtA1 PHE 135 HB3 -0.04 -0.18 -0.51 -0.04 3.06 2.29 1owtA1 PHE 135 HD2 -0.05 0.20 -0.36 -0.04 7.28 7.04 1owtA1 PHE 135 HE2 0.02 0.07 -0.36 -0.04 7.38 7.08 1owtA1 PHE 135 HZ 0.16 -0.03 -0.13 -0.04 7.32 7.28 1owtA1 LEU 136 H -0.08 0.81 0.18 -0.55 8.37 8.73 1owtA1 LEU 136 HA -0.31 0.19 0.91 -0.75 4.35 4.39 1owtA1 LEU 136 HB2 -2.01 -0.04 0.22 -0.04 1.64 -0.22 1owtA1 LEU 136 HB3 -0.73 -0.01 0.12 -0.04 1.64 0.98 1owtA1 LEU 136 HG -0.21 0.06 -0.21 -0.04 1.64 1.24 1owtA1 LEU 136 HD13 -0.20 -0.00 -0.22 -0.04 0.93 0.47 1owtA1 LEU 136 HD23 -0.05 -0.01 -0.06 -0.04 0.89 0.74 1owtA1 HIS 137 H -0.44 0.31 -0.17 -0.55 8.41 7.57 1owtA1 HIS 137 HA -0.36 0.12 0.96 -0.75 4.63 4.59 1owtA1 HIS 137 HB2 -1.57 -0.04 -0.03 -0.04 3.26 1.59 1owtA1 HIS 137 HB3 -0.54 0.23 0.28 -0.04 3.20 3.12 1owtA1 HIS 137 HD2 -0.18 0.04 -0.07 -0.04 6.97 6.71 1owtA1 HIS 137 HE1 -0.05 -0.07 -0.14 -0.04 7.75 7.44 1owtA1 GLN 138 H -0.18 0.85 0.36 -0.55 8.47 8.95 1owtA1 GLN 138 HA -0.03 0.14 0.89 -0.75 4.36 4.61 1owtA1 GLN 138 HB2 -0.10 0.02 -0.04 -0.04 2.15 1.99 1owtA1 GLN 138 HB3 -0.08 0.00 -0.09 -0.04 2.02 1.82 1owtA1 GLN 138 HG2 -0.07 -0.02 -0.04 -0.04 2.40 2.23 1owtA1 GLN 138 HG3 -0.08 0.15 0.03 -0.04 2.39 2.45 1owtA1 GLN 138 HE21 -0.12 0.15 -0.08 -0.04 6.97 6.88 1owtA1 GLN 138 HE22 -0.15 -0.02 -0.04 -0.04 7.69 7.44 1owtA1 GLU 139 H -0.03 0.21 0.14 -0.55 8.60 8.38 1owtA1 GLU 139 HA -0.08 -0.02 0.83 -0.75 4.29 4.28 1owtA1 GLU 139 HB2 -0.01 0.04 0.15 -0.04 2.09 2.23 1owtA1 GLU 139 HB3 -0.01 0.02 -0.06 -0.04 1.99 1.90 1owtA1 GLU 139 HG2 0.04 -0.03 -0.17 -0.04 2.34 2.14 1owtA1 GLU 139 HG3 0.03 0.07 -0.02 -0.04 2.34 2.38 1owtA1 ARG 140 H -0.15 0.50 0.29 -0.55 8.46 8.55 1owtA1 ARG 140 HA -0.09 0.16 0.96 -0.75 4.34 4.61 1owtA1 ARG 140 HB2 -0.21 0.01 0.03 -0.04 1.90 1.68 1owtA1 ARG 140 HB3 -0.35 0.17 0.35 -0.04 1.80 1.93 1owtA1 ARG 140 HG2 -0.21 0.02 0.07 -0.04 1.67 1.51 1owtA1 ARG 140 HG3 -0.12 -0.32 0.11 -0.04 1.67 1.30 1owtA1 ARG 140 HD2 -0.06 -0.02 0.01 -0.04 3.22 3.11 1owtA1 ARG 140 HD3 -0.09 0.08 0.04 -0.04 3.22 3.20 1owtA1 MET 141 H -0.03 0.25 -0.10 -0.55 8.47 8.03 1owtA1 MET 141 HA 0.02 0.16 0.43 -0.75 4.52 4.38 1owtA1 MET 141 HB2 0.00 -0.04 0.05 -0.04 2.15 2.12 1owtA1 MET 141 HB3 0.00 0.02 0.13 -0.04 2.03 2.13 1owtA1 MET 141 HG2 0.03 0.06 0.08 -0.04 2.63 2.76 1owtA1 MET 141 HG3 0.03 -0.02 0.00 -0.04 2.56 2.53 1owtA1 MET 141 HE3 0.02 -0.01 -0.01 -0.04 2.10 2.06 1owtA1 ASP 142 H -0.02 0.27 -1.02 -0.55 8.40 7.08 1owtA1 ASP 142 HA 0.02 0.19 0.87 -0.75 4.63 4.95 1owtA1 ASP 142 HB2 -0.03 -0.06 0.05 -0.04 2.71 2.63 1owtA1 ASP 142 HB3 0.00 0.00 -0.03 -0.04 2.70 2.63 1owtA1 VAL 143 H -0.00 0.08 0.18 -0.55 8.24 7.94 1owtA1 VAL 143 HA 0.14 0.16 0.76 -0.75 4.13 4.44 1owtA1 VAL 143 HB 0.28 0.02 0.02 -0.04 2.12 2.40 1owtA1 VAL 143 HG13 0.33 -0.01 0.02 -0.04 0.97 1.27 1owtA1 VAL 143 HG23 -0.04 -0.02 0.01 -0.04 0.95 0.87 1owtA1 CYS 144 H 0.25 0.11 0.07 -0.55 8.50 8.39 1owtA1 CYS 144 HA 0.41 0.57 0.90 -0.75 4.58 5.70 1owtA1 CYS 144 HB2 0.13 0.15 -0.18 -0.04 2.97 3.02 1owtA1 CYS 144 HB3 0.09 -0.04 0.09 -0.04 2.97 3.07 1owtA1 GLU 145 H -0.08 0.38 0.18 -0.55 8.60 8.53 1owtA1 GLU 145 HA -0.26 0.22 0.94 -0.75 4.29 4.44 1owtA1 GLU 145 HB2 -2.35 0.03 -0.01 -0.04 2.09 -0.29 1owtA1 GLU 145 HB3 -0.73 -0.10 0.16 -0.04 1.99 1.28 1owtA1 GLU 145 HG2 -0.32 0.03 -0.23 -0.04 2.34 1.78 1owtA1 GLU 145 HG3 -0.85 0.01 -0.01 -0.04 2.34 1.45 1owtA1 THR 146 H -0.22 0.12 0.19 -0.55 8.28 7.82 1owtA1 THR 146 HA -0.02 0.48 0.56 -0.75 4.39 4.66 1owtA1 THR 146 HB -0.11 -0.13 0.12 -0.04 4.32 4.17 1owtA1 THR 146 HG23 0.01 0.00 0.13 -0.04 1.22 1.32 1owtA1 HIS 147 H 0.22 0.37 0.26 -0.55 8.41 8.72 1owtA1 HIS 147 HA -0.00 0.10 0.35 -0.75 4.63 4.32 1owtA1 HIS 147 HB2 0.16 0.10 0.19 -0.04 3.26 3.66 1owtA1 HIS 147 HB3 0.03 0.01 -0.00 -0.04 3.20 3.20 1owtA1 HIS 147 HD2 0.12 -0.02 -0.08 -0.04 6.97 6.94 1owtA1 HIS 147 HE1 -0.29 0.06 0.05 -0.04 7.75 7.53 1owtA1 LEU 148 H 0.01 0.05 -0.34 -0.55 8.37 7.54 1owtA1 LEU 148 HA -0.06 0.15 0.44 -0.75 4.35 4.12 1owtA1 LEU 148 HB2 -0.08 0.00 0.07 -0.04 1.64 1.60 1owtA1 LEU 148 HB3 -0.15 0.00 -0.03 -0.04 1.64 1.42 1owtA1 LEU 148 HG -0.22 0.02 0.05 -0.04 1.64 1.44 1owtA1 LEU 148 HD13 -0.12 0.02 -0.00 -0.04 0.93 0.78 1owtA1 LEU 148 HD23 -0.18 0.00 -0.07 -0.04 0.89 0.60 1owtA1 HIS 149 H -0.14 0.13 -0.22 -0.55 8.41 7.64 1owtA1 HIS 149 HA -0.09 0.10 0.43 -0.75 4.63 4.31 1owtA1 HIS 149 HB2 -0.44 -0.10 0.17 -0.04 3.26 2.85 1owtA1 HIS 149 HB3 -0.70 0.06 -0.03 -0.04 3.20 2.49 1owtA1 HIS 149 HD2 -0.02 -0.03 0.05 -0.04 6.97 6.93 1owtA1 HIS 149 HE1 -0.07 0.04 0.02 -0.04 7.75 7.70 1owtA1 TRP 150 H -0.23 0.43 -0.15 -0.55 7.97 7.48 1owtA1 TRP 150 HA -0.04 0.03 0.34 -0.75 4.62 4.19 1owtA1 TRP 150 HB2 -0.14 0.07 -0.02 -0.04 3.23 3.10 1owtA1 TRP 150 HB3 -0.10 0.02 -0.04 -0.04 3.23 3.08 1owtA1 TRP 150 HD1 -0.06 0.03 -0.11 -0.04 7.22 7.05 1owtA1 TRP 150 HE1 0.15 0.01 -0.80 -0.04 10.20 9.51 1owtA1 TRP 150 HE3 -0.03 -0.03 -0.27 -0.04 7.59 7.22 1owtA1 TRP 150 HZ2 0.02 0.22 -0.37 -0.04 7.44 7.27 1owtA1 TRP 150 HZ3 -0.12 0.02 -0.11 -0.04 7.13 6.89 1owtA1 TRP 150 HH2 -0.06 -0.05 -0.12 -0.04 7.19 6.93 1owtA1 HIS 151 H 0.14 0.27 -0.58 -0.55 8.41 7.69 1owtA1 HIS 151 HA -0.16 -0.00 0.35 -0.75 4.63 4.06 1owtA1 HIS 151 HB2 -0.16 0.11 0.11 -0.04 3.26 3.27 1owtA1 HIS 151 HB3 -0.13 0.15 0.18 -0.04 3.20 3.35 1owtA1 HIS 151 HD2 -0.79 0.00 -0.04 -0.04 6.97 6.09 1owtA1 HIS 151 HE1 -0.21 0.03 -0.04 -0.04 7.75 7.48 1owtA1 THR 152 H 0.09 0.50 -0.18 -0.55 8.28 8.15 1owtA1 THR 152 HA 0.07 0.04 0.49 -0.75 4.39 4.23 1owtA1 THR 152 HB 0.09 0.04 0.16 -0.04 4.32 4.57 1owtA1 THR 152 HG23 0.01 -0.01 -0.01 -0.04 1.22 1.17 1owtA1 VAL 153 H 0.15 0.77 0.05 -0.55 8.24 8.66 1owtA1 VAL 153 HA 0.05 0.02 0.36 -0.75 4.13 3.80 1owtA1 VAL 153 HB 0.18 0.02 0.08 -0.04 2.12 2.36 1owtA1 VAL 153 HG13 0.03 -0.01 -0.05 -0.04 0.97 0.89 1owtA1 VAL 153 HG23 0.28 0.06 -0.04 -0.04 0.95 1.21 1owtA1 ALA 154 H -0.17 0.64 -0.28 -0.55 8.40 8.05 1owtA1 ALA 154 HA -1.04 0.03 0.38 -0.75 4.34 2.96 1owtA1 ALA 154 HB3 -1.39 0.10 0.07 -0.04 1.41 0.15 1owtA1 LYS 155 H -0.23 0.63 -0.11 -0.55 8.42 8.15 1owtA1 LYS 155 HA -0.07 -0.07 0.42 -0.75 4.32 3.84 1owtA1 LYS 155 HB2 -0.10 0.14 0.18 -0.04 1.87 2.06 1owtA1 LYS 155 HB3 -0.00 0.05 0.14 -0.04 1.79 1.94 1owtA1 LYS 155 HG2 0.01 -0.04 0.05 -0.04 1.46 1.45 1owtA1 LYS 155 HG3 0.00 -0.06 0.10 -0.04 1.46 1.46 1owtA1 LYS 155 HD2 0.08 0.00 0.01 -0.04 1.69 1.74 1owtA1 LYS 155 HD3 0.05 0.01 -0.01 -0.04 1.68 1.69 1owtA1 LYS 155 HE2 0.04 -0.01 0.02 -0.04 2.99 3.00 1owtA1 LYS 155 HE3 0.03 -0.00 -0.01 -0.04 2.99 2.97 1owtA1 GLU 156 H -0.04 0.90 -0.11 -0.55 8.60 8.80 1owtA1 GLU 156 HA 0.01 0.01 0.39 -0.75 4.29 3.94 1owtA1 GLU 156 HB2 0.01 0.08 0.16 -0.04 2.09 2.30 1owtA1 GLU 156 HB3 0.02 -0.03 -0.04 -0.04 1.99 1.90 1owtA1 GLU 156 HG2 0.02 -0.03 -0.00 -0.04 2.34 2.29 1owtA1 GLU 156 HG3 0.02 0.01 0.03 -0.04 2.34 2.36 1owtA1 THR 157 H -0.02 0.62 -0.11 -0.55 8.28 8.22 1owtA1 THR 157 HA 0.04 -0.01 0.34 -0.75 4.39 4.01 1owtA1 THR 157 HB 0.14 0.09 0.10 -0.04 4.32 4.61 1owtA1 THR 157 HG23 0.12 -0.02 -0.02 -0.04 1.22 1.25 1owtA1 CYS 158 H 0.06 0.39 -0.37 -0.55 8.50 8.03 1owtA1 CYS 158 HA 0.10 0.04 0.51 -0.75 4.58 4.49 1owtA1 CYS 158 HB2 0.11 0.06 0.04 -0.04 2.97 3.15 1owtA1 CYS 158 HB3 0.11 -0.08 -0.36 -0.04 2.97 2.60 1owtA1 SER 159 H 0.04 0.81 0.13 -0.55 8.46 8.90 1owtA1 SER 159 HA 0.04 0.20 0.49 -0.75 4.49 4.46 1owtA1 SER 159 HB2 0.02 0.03 0.11 -0.04 3.95 4.07 1owtA1 SER 159 HB3 0.02 -0.06 0.06 -0.04 3.93 3.91 1owtA1 GLU 160 H 0.03 0.55 -0.33 -0.55 8.60 8.31 1owtA1 GLU 160 HA 0.02 -0.02 0.45 -0.75 4.29 3.98 1owtA1 GLU 160 HB2 0.03 0.21 0.08 -0.04 2.09 2.37 1owtA1 GLU 160 HB3 0.03 0.01 -0.02 -0.04 1.99 1.97 1owtA1 GLU 160 HG2 0.02 -0.01 0.08 -0.04 2.34 2.39 1owtA1 GLU 160 HG3 0.02 -0.06 0.04 -0.04 2.34 2.30 1owtA1 LYS 161 H 0.04 0.21 -0.62 -0.55 8.42 7.50 1owtA1 LYS 161 HA 0.02 0.11 0.70 -0.75 4.32 4.40 1owtA1 LYS 161 HB2 0.04 0.10 0.11 -0.04 1.87 2.08 1owtA1 LYS 161 HB3 0.04 -0.03 0.20 -0.04 1.79 1.95 1owtA1 LYS 161 HG2 0.02 0.02 0.10 -0.04 1.46 1.56 1owtA1 LYS 161 HG3 0.02 0.01 0.04 -0.04 1.46 1.49 1owtA1 LYS 161 HD2 0.02 0.00 0.01 -0.04 1.69 1.69 1owtA1 LYS 161 HD3 0.03 0.02 0.02 -0.04 1.68 1.71 1owtA1 LYS 161 HE2 0.02 0.02 0.02 -0.04 2.99 3.01 1owtA1 LYS 161 HE3 0.02 0.00 0.00 -0.04 2.99 2.97 1owtA1 SER 162 H 0.03 0.10 0.06 -0.55 8.46 8.10 1owtA1 SER 162 HA 0.02 0.31 0.97 -0.75 4.49 5.04 1owtA1 SER 162 HB2 0.02 -0.09 0.28 -0.04 3.95 4.12 1owtA1 SER 162 HB3 0.02 0.05 0.12 -0.04 3.93 4.07 1owtA1 THR 163 H 0.04 0.56 -0.18 -0.55 8.28 8.15 1owtA1 THR 163 HA 0.04 0.22 0.75 -0.75 4.39 4.64 1owtA1 THR 163 HB 0.06 -0.09 -0.38 -0.04 4.32 3.87 1owtA1 THR 163 HG23 0.04 0.06 -0.35 -0.04 1.22 0.92 1owtA1 ASN 164 H 0.05 0.55 0.15 -0.55 8.53 8.73 1owtA1 ASN 164 HA 0.06 0.17 0.88 -0.75 4.76 5.12 1owtA1 ASN 164 HB2 0.07 0.06 -0.09 -0.04 2.88 2.87 1owtA1 ASN 164 HB3 0.05 0.06 -0.05 -0.04 2.79 2.80 1owtA1 ASN 164 HD21 0.06 -0.25 0.35 -0.04 7.03 7.14 1owtA1 ASN 164 HD22 0.02 0.05 -0.03 -0.04 7.74 7.73 1owtA1 LEU 165 H 0.07 0.18 0.10 -0.55 8.37 8.18 1owtA1 LEU 165 HA 0.16 0.03 0.35 -0.75 4.35 4.14 1owtA1 LEU 165 HB2 0.02 0.01 0.12 -0.04 1.64 1.74 1owtA1 LEU 165 HB3 0.06 0.03 -0.12 -0.04 1.64 1.56 1owtA1 LEU 165 HG 0.25 -0.09 -0.27 -0.04 1.64 1.49 1owtA1 LEU 165 HD13 0.15 0.02 -0.39 -0.04 0.93 0.67 1owtA1 LEU 165 HD23 -0.22 0.00 -0.13 -0.04 0.89 0.50 1owtA1 HIS 166 H 0.18 0.46 0.31 -0.55 8.41 8.81 1owtA1 HIS 166 HA 0.07 0.20 0.95 -0.75 4.63 5.10 1owtA1 HIS 166 HB2 0.02 0.02 0.02 -0.04 3.26 3.28 1owtA1 HIS 166 HB3 -0.01 0.05 0.22 -0.04 3.20 3.41 1owtA1 HIS 166 HD2 0.02 0.03 0.05 -0.04 6.97 7.03 1owtA1 HIS 166 HE1 -0.04 -0.01 -0.02 -0.04 7.75 7.64 1owtA1 ASP 167 H 0.05 0.27 0.24 -0.55 8.40 8.42 1owtA1 ASP 167 HA -0.39 0.24 1.01 -0.75 4.63 4.73 1owtA1 ASP 167 HB2 -0.19 -0.04 0.22 -0.04 2.71 2.66 1owtA1 ASP 167 HB3 -0.21 0.08 0.07 -0.04 2.70 2.60 1owtA1 TYR 168 H -0.81 0.23 0.02 -0.55 8.29 7.18 1owtA1 TYR 168 HA 0.13 0.08 0.78 -0.75 4.56 4.80 1owtA1 TYR 168 HB2 -0.08 0.01 -0.11 -0.04 3.06 2.84 1owtA1 TYR 168 HB3 -0.15 -0.02 -0.05 -0.04 2.98 2.72 1owtA1 TYR 168 HD2 -0.04 -0.04 -0.23 -0.04 7.15 6.79 1owtA1 TYR 168 HE2 0.08 0.04 -0.04 -0.04 6.85 6.89 1owtA1 GLY 169 H 0.20 0.09 -0.01 -0.55 8.43 8.17 1owtA1 GLY 169 HA2 0.08 0.15 0.75 -0.51 4.01 4.47 1owtA1 GLY 169 HA3 0.05 0.10 0.26 -0.51 4.01 3.91 1owtA1 MET 170 H -0.09 0.25 0.10 -0.55 8.47 8.18 1owtA1 MET 170 HA -0.13 0.34 0.99 -0.75 4.52 4.96 1owtA1 MET 170 HB2 -1.18 -0.05 0.08 -0.04 2.15 0.96 1owtA1 MET 170 HB3 -1.00 0.03 -0.02 -0.04 2.03 0.99 1owtA1 MET 170 HG2 -0.55 -0.09 -0.02 -0.04 2.63 1.92 1owtA1 MET 170 HG3 0.36 0.13 0.04 -0.04 2.56 3.04 1owtA1 MET 170 HE3 -0.24 -0.02 -0.13 -0.04 2.10 1.67 1owtA1 LEU 171 H -0.03 0.15 -0.21 -0.55 8.37 7.74 1owtA1 LEU 171 HA 0.17 0.29 0.85 -0.75 4.35 4.91 1owtA1 LEU 171 HB2 0.05 -0.00 -0.01 -0.04 1.64 1.63 1owtA1 LEU 171 HB3 0.09 0.03 0.09 -0.04 1.64 1.82 1owtA1 LEU 171 HG -0.07 -0.10 -0.53 -0.04 1.64 0.90 1owtA1 LEU 171 HD13 -0.26 0.00 -0.32 -0.04 0.93 0.31 1owtA1 LEU 171 HD23 0.10 0.04 -0.14 -0.04 0.89 0.85 1owtA1 LEU 172 H 0.13 0.15 0.09 -0.55 8.37 8.20 1owtA1 LEU 172 HA 0.10 0.11 0.33 -0.75 4.35 4.14 1owtA1 LEU 172 HB2 0.08 -0.16 -0.35 -0.04 1.64 1.16 1owtA1 LEU 172 HB3 0.09 0.10 0.09 -0.04 1.64 1.88 1owtA1 LEU 172 HG 0.05 -0.04 -0.02 -0.04 1.64 1.59 1owtA1 LEU 172 HD13 0.02 0.01 -0.15 -0.04 0.93 0.77 1owtA1 LEU 172 HD23 0.05 0.04 -0.00 -0.04 0.89 0.93 1owtA1 PRO 173 HA -0.21 0.04 0.44 -0.51 4.44 4.21 1owtA1 PRO 173 HB2 -0.04 0.02 -0.02 -0.04 2.28 2.20 1owtA1 PRO 173 HB3 -0.24 0.12 0.05 -0.04 2.02 1.92 1owtA1 PRO 173 HG2 0.08 0.04 0.03 -0.04 2.03 2.13 1owtA1 PRO 173 HG3 0.22 0.06 -0.01 -0.04 2.03 2.26 1owtA1 PRO 173 HD2 0.10 0.11 0.12 -0.04 3.68 3.96 1owtA1 PRO 173 HD3 0.22 -0.04 -0.05 -0.04 3.65 3.73 1owtA1 CYS 174 H -0.18 0.57 0.24 -0.55 8.50 8.59 1owtA1 CYS 174 HA 0.00 0.22 0.87 -0.75 4.58 4.92 1owtA1 CYS 174 HB2 0.09 0.13 -0.18 -0.04 2.97 2.97 1owtA1 CYS 174 HB3 0.05 -0.14 -0.30 -0.04 2.97 2.54 1owtA1 GLY 175 H -0.17 0.40 0.16 -0.55 8.43 8.27 1owtA1 GLY 175 HA2 -0.06 0.29 0.75 -0.51 4.01 4.48 1owtA1 GLY 175 HA3 -0.07 -0.11 0.36 -0.51 4.01 3.69 1owtA1 ILE 176 H -0.06 0.15 0.17 -0.55 8.25 7.97 1owtA1 ILE 176 HA -0.07 0.19 0.53 -0.75 4.18 4.07 1owtA1 ILE 176 HB -0.03 -0.03 0.05 -0.04 1.89 1.84 1owtA1 ILE 176 HG12 -0.04 -0.09 0.14 -0.04 1.49 1.47 1owtA1 ILE 176 HG13 -0.02 0.04 0.06 -0.04 1.21 1.24 1owtA1 ILE 176 HG23 -0.02 0.02 0.06 -0.04 0.93 0.95 1owtA1 ILE 176 HD13 -0.02 0.03 -0.01 -0.04 0.88 0.83 1owtA1 ASP 177 H -0.08 -0.10 -0.03 -0.55 8.40 7.64 1owtA1 ASP 177 HA 0.01 0.28 0.85 -0.75 4.63 5.01 1owtA1 ASP 177 HB2 0.03 -0.05 0.14 -0.04 2.71 2.79 1owtA1 ASP 177 HB3 -0.01 0.06 -0.07 -0.04 2.70 2.63 1owtA1 LYS 178 H -0.14 -0.18 -0.11 -0.55 8.42 7.43 1owtA1 LYS 178 HA -0.02 0.37 0.63 -0.75 4.32 4.54 1owtA1 LYS 178 HB2 -0.06 -0.07 -0.07 -0.04 1.87 1.62 1owtA1 LYS 178 HB3 -0.02 0.12 -0.23 -0.04 1.79 1.62 1owtA1 LYS 178 HG2 -0.06 -0.15 -0.31 -0.04 1.46 0.91 1owtA1 LYS 178 HG3 -0.05 0.00 -0.08 -0.04 1.46 1.30 1owtA1 LYS 178 HD2 -0.04 0.09 -0.08 -0.04 1.69 1.63 1owtA1 LYS 178 HD3 -0.08 0.11 -0.42 -0.04 1.68 1.25 1owtA1 LYS 178 HE2 -0.05 0.09 0.03 -0.04 2.99 3.02 1owtA1 LYS 178 HE3 -0.09 -0.23 -0.09 -0.04 2.99 2.54 1owtA1 PHE 179 H 0.24 0.62 0.32 -0.55 8.34 8.96 1owtA1 PHE 179 HA 0.18 0.02 0.86 -0.75 4.62 4.92 1owtA1 PHE 179 HB2 0.51 -0.03 -0.05 -0.04 3.15 3.54 1owtA1 PHE 179 HB3 0.27 0.19 0.09 -0.04 3.06 3.58 1owtA1 PHE 179 HD2 0.11 0.01 -0.33 -0.04 7.28 7.03 1owtA1 PHE 179 HE2 0.21 -0.02 -0.08 -0.04 7.38 7.44 1owtA1 PHE 179 HZ 0.19 0.00 -0.06 -0.04 7.32 7.42 1owtA1 ARG 180 H 0.41 0.34 0.26 -0.55 8.46 8.92 1owtA1 ARG 180 HA 0.25 0.20 0.86 -0.75 4.34 4.89 1owtA1 ARG 180 HB2 0.10 -0.05 -0.03 -0.04 1.90 1.88 1owtA1 ARG 180 HB3 0.04 0.11 0.01 -0.04 1.80 1.92 1owtA1 ARG 180 HG2 0.17 0.38 0.04 -0.04 1.67 2.21 1owtA1 ARG 180 HG3 0.18 -0.14 -0.53 -0.04 1.67 1.14 1owtA1 ARG 180 HD2 0.06 -0.17 -0.05 -0.04 3.22 3.02 1owtA1 ARG 180 HD3 0.07 -0.00 -0.15 -0.04 3.22 3.09 1owtA1 GLY 181 H 0.17 0.43 0.12 -0.55 8.43 8.61 1owtA1 GLY 181 HA2 -0.16 0.10 1.11 -0.51 4.01 4.56 1owtA1 GLY 181 HA3 -0.04 -0.09 0.18 -0.51 4.01 3.55 1owtA1 VAL 182 H -0.17 0.67 0.32 -0.55 8.24 8.51 1owtA1 VAL 182 HA -0.06 0.34 1.00 -0.75 4.13 4.66 1owtA1 VAL 182 HB 0.19 0.04 0.11 -0.04 2.12 2.42 1owtA1 VAL 182 HG13 0.06 0.01 0.02 -0.04 0.97 1.02 1owtA1 VAL 182 HG23 -0.49 0.03 -0.31 -0.04 0.95 0.14 1owtA1 GLU 183 H 0.04 0.82 0.23 -0.55 8.60 9.15 1owtA1 GLU 183 HA -0.25 0.31 0.85 -0.75 4.29 4.45 1owtA1 GLU 183 HB2 0.21 0.05 0.03 -0.04 2.09 2.34 1owtA1 GLU 183 HB3 -1.13 0.02 -0.02 -0.04 1.99 0.82 1owtA1 GLU 183 HG2 -0.55 -0.05 -0.37 -0.04 2.34 1.33 1owtA1 GLU 183 HG3 -0.11 -0.02 -0.22 -0.04 2.34 1.95 1owtA1 PHE 184 H -0.21 0.43 0.05 -0.55 8.34 8.06 1owtA1 PHE 184 HA 0.14 0.47 1.19 -0.75 4.62 5.66 1owtA1 PHE 184 HB2 0.08 -0.01 -0.21 -0.04 3.15 2.97 1owtA1 PHE 184 HB3 0.08 -0.07 -0.04 -0.04 3.06 2.99 1owtA1 PHE 184 HD2 0.02 -0.09 -0.16 -0.04 7.28 7.01 1owtA1 PHE 184 HE2 -0.03 0.03 -0.01 -0.04 7.38 7.33 1owtA1 PHE 184 HZ -0.03 0.01 0.00 -0.04 7.32 7.27 1owtA1 VAL 185 H 0.14 0.37 0.08 -0.55 8.24 8.28 1owtA1 VAL 185 HA 0.08 0.48 0.85 -0.75 4.13 4.79 1owtA1 VAL 185 HB -0.07 -0.14 0.13 -0.04 2.12 2.00 1owtA1 VAL 185 HG13 -0.16 0.00 -0.39 -0.04 0.97 0.38 1owtA1 VAL 185 HG23 -0.72 0.11 -0.06 -0.04 0.95 0.25 1owtA1 CYS 186 H 0.10 0.81 0.20 -0.55 8.50 9.06 1owtA1 CYS 186 HA 0.11 0.34 1.09 -0.75 4.58 5.37 1owtA1 CYS 186 HB2 0.11 -0.03 -0.47 -0.04 2.97 2.54 1owtA1 CYS 186 HB3 0.19 -0.10 -0.43 -0.04 2.97 2.60 1owtA1 CYS 187 H 0.05 0.40 0.26 -0.55 8.50 8.66 1owtA1 CYS 187 HA 0.02 0.18 0.86 -0.75 4.58 4.89 1owtA1 CYS 187 HB2 -0.01 -0.03 0.09 -0.04 2.97 2.98 1owtA1 CYS 187 HB3 -0.01 0.17 -0.03 -0.04 2.97 3.06 1owtA1 PRO 188 HA 0.02 0.30 0.69 -0.51 4.44 4.94 1owtA1 PRO 188 HB2 0.01 0.01 0.05 -0.04 2.28 2.31 1owtA1 PRO 188 HB3 0.01 0.01 0.16 -0.04 2.02 2.16 1owtA1 PRO 188 HG2 0.00 -0.01 0.17 -0.04 2.03 2.15 1owtA1 PRO 188 HG3 0.01 0.05 0.15 -0.04 2.03 2.19 1owtA1 PRO 188 HD2 -0.00 0.06 0.28 -0.04 3.68 3.97 1owtA1 PRO 188 HD3 0.01 0.18 0.33 -0.04 3.65 4.13 1owtA1 LEU 189 H 0.02 0.73 0.12 -0.55 8.37 8.69 1owtA1 LEU 189 HA 0.01 0.18 0.63 -0.75 4.35 4.42 1owtA1 LEU 189 HB2 0.02 0.01 -0.26 -0.04 1.64 1.37 1owtA1 LEU 189 HB3 0.02 0.03 -0.11 -0.04 1.64 1.54 1owtA1 LEU 189 HG 0.02 -0.03 -0.08 -0.04 1.64 1.51 1owtA1 LEU 189 HD13 0.01 -0.00 -0.02 -0.04 0.93 0.88 1owtA1 LEU 189 HD23 0.01 0.02 0.02 -0.04 0.89 0.89