============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TRP 4 1.040 13.312 -4.177 -10.212 -99.200 -91.000 TRP6 4 1.020 12.275 -4.082 -12.329 -99.200 -91.000 TYR 9 0.840 9.285 1.089 2.851 -99.200 -91.000 TYR 11 0.840 4.404 -2.989 10.843 -99.200 -91.000 PHE 16 1.000 7.216 -0.188 9.581 -99.200 -91.000 PHE 17 1.000 10.597 -7.724 6.314 -99.200 -91.000 TRP 44 1.040 0.035 -7.251 2.939 -99.200 -91.000 TRP6 44 1.020 -1.112 -7.063 0.889 -99.200 -91.000 HIS 72 0.900 -3.918 -2.153 9.573 -99.200 -91.000 TYR 73 0.840 -4.310 -9.142 1.796 -99.200 -91.000 TYR 79 0.840 -15.407 -6.472 -3.358 -99.200 -91.000 TYR 86 0.840 -5.287 1.914 9.199 -99.200 -91.000 TYR 91 0.840 -9.361 11.983 7.809 -99.200 -91.000 PHE 100 1.000 -3.675 0.769 -3.051 -99.200 -91.000 HIS 106 0.900 -14.295 8.138 -8.401 -99.200 -91.000 TYR 107 0.840 -10.305 10.117 -0.765 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yr1A9 GLY 115 HA2 -0.07 -0.13 0.22 -0.51 4.01 3.52 1yr1A9 GLY 115 HA3 -0.07 -0.06 0.14 -0.51 4.01 3.51 1yr1A9 SER 116 H -0.08 -0.01 0.06 -0.55 8.46 7.89 1yr1A9 SER 116 HA -0.09 -0.06 0.37 -0.75 4.49 3.96 1yr1A9 SER 116 HB2 -0.09 -0.07 -0.29 -0.04 3.95 3.46 1yr1A9 SER 116 HB3 -0.15 0.16 0.04 -0.04 3.93 3.94 1yr1A9 GLU 117 H -0.12 0.10 0.13 -0.55 8.60 8.17 1yr1A9 GLU 117 HA -0.43 0.25 0.85 -0.75 4.29 4.20 1yr1A9 GLU 117 HB2 -0.08 -0.02 0.02 -0.04 2.09 1.97 1yr1A9 GLU 117 HB3 -0.07 -0.04 0.14 -0.04 1.99 1.98 1yr1A9 GLU 117 HG2 -0.17 0.03 0.03 -0.04 2.34 2.19 1yr1A9 GLU 117 HG3 -0.11 0.00 -0.25 -0.04 2.34 1.95 1yr1A9 TRP 118 H -0.24 0.08 0.13 -0.55 7.97 7.39 1yr1A9 TRP 118 HA -0.02 0.13 0.49 -0.75 4.62 4.46 1yr1A9 TRP 118 HB2 -0.04 0.00 0.03 -0.04 3.23 3.19 1yr1A9 TRP 118 HB3 -0.04 -0.14 0.10 -0.04 3.23 3.11 1yr1A9 TRP 118 HD1 -0.03 0.01 0.04 -0.04 7.22 7.19 1yr1A9 TRP 118 HE1 -0.02 0.03 -0.00 -0.04 10.20 10.17 1yr1A9 TRP 118 HE3 -0.02 -0.01 0.01 -0.04 7.59 7.53 1yr1A9 TRP 118 HZ2 -0.01 0.01 -0.01 -0.04 7.44 7.39 1yr1A9 TRP 118 HZ3 -0.01 0.04 -0.03 -0.04 7.13 7.09 1yr1A9 TRP 118 HH2 -0.01 0.02 -0.02 -0.04 7.19 7.14 1yr1A9 ARG 119 H 0.23 0.12 0.21 -0.55 8.46 8.46 1yr1A9 ARG 119 HA 0.05 0.16 0.80 -0.75 4.34 4.60 1yr1A9 ARG 119 HB2 0.03 0.12 0.01 -0.04 1.90 2.02 1yr1A9 ARG 119 HB3 0.05 0.04 0.07 -0.04 1.80 1.92 1yr1A9 ARG 119 HG2 0.11 -0.09 0.17 -0.04 1.67 1.82 1yr1A9 ARG 119 HG3 0.05 -0.01 0.00 -0.04 1.67 1.67 1yr1A9 ARG 119 HD2 0.03 0.07 -0.02 -0.04 3.22 3.26 1yr1A9 ARG 119 HD3 0.04 -0.01 0.02 -0.04 3.22 3.23 1yr1A9 ARG 120 H 0.01 0.17 0.14 -0.55 8.46 8.22 1yr1A9 ARG 120 HA -0.08 0.05 0.54 -0.75 4.34 4.09 1yr1A9 ARG 120 HB2 -0.06 0.01 0.09 -0.04 1.90 1.90 1yr1A9 ARG 120 HB3 -0.24 0.09 -0.00 -0.04 1.80 1.61 1yr1A9 ARG 120 HG2 -0.08 -0.01 -0.17 -0.04 1.67 1.36 1yr1A9 ARG 120 HG3 -0.01 -0.04 0.04 -0.04 1.67 1.62 1yr1A9 ARG 120 HD2 -0.06 0.04 -0.01 -0.04 3.22 3.15 1yr1A9 ARG 120 HD3 -0.02 -0.00 -0.02 -0.04 3.22 3.13 1yr1A9 ILE 121 H -0.12 0.34 0.29 -0.55 8.25 8.21 1yr1A9 ILE 121 HA -0.03 0.22 0.80 -0.75 4.18 4.43 1yr1A9 ILE 121 HB -0.02 0.07 -0.00 -0.04 1.89 1.90 1yr1A9 ILE 121 HG12 -0.09 -0.06 -0.32 -0.04 1.49 0.98 1yr1A9 ILE 121 HG13 -0.06 0.03 -0.30 -0.04 1.21 0.85 1yr1A9 ILE 121 HG23 -0.01 0.06 -0.30 -0.04 0.93 0.64 1yr1A9 ILE 121 HD13 -0.11 0.00 -0.37 -0.04 0.88 0.37 1yr1A9 ALA 122 H -0.21 0.32 0.23 -0.55 8.40 8.18 1yr1A9 ALA 122 HA -0.01 0.25 0.42 -0.75 4.34 4.24 1yr1A9 ALA 122 HB3 -0.17 -0.03 -0.24 -0.04 1.41 0.93 1yr1A9 TYR 123 H 0.03 0.19 0.04 -0.55 8.29 8.00 1yr1A9 TYR 123 HA -0.02 0.20 0.89 -0.75 4.56 4.88 1yr1A9 TYR 123 HB2 0.00 0.20 0.07 -0.04 3.06 3.30 1yr1A9 TYR 123 HB3 0.07 -0.18 -0.05 -0.04 2.98 2.78 1yr1A9 TYR 123 HD2 0.02 0.12 -0.60 -0.04 7.15 6.64 1yr1A9 TYR 123 HE2 -0.00 0.02 -0.10 -0.04 6.85 6.72 1yr1A9 VAL 124 H 0.19 0.48 0.21 -0.55 8.24 8.56 1yr1A9 VAL 124 HA -0.08 0.08 1.03 -0.75 4.13 4.40 1yr1A9 VAL 124 HB 0.05 -0.04 0.09 -0.04 2.12 2.17 1yr1A9 VAL 124 HG13 -0.03 0.03 -0.07 -0.04 0.97 0.87 1yr1A9 VAL 124 HG23 -0.11 0.06 -0.33 -0.04 0.95 0.53 1yr1A9 TYR 125 H 0.10 0.47 0.06 -0.55 8.29 8.37 1yr1A9 TYR 125 HA -0.40 0.18 0.57 -0.75 4.56 4.15 1yr1A9 TYR 125 HB2 -0.02 -0.04 -0.14 -0.04 3.06 2.82 1yr1A9 TYR 125 HB3 -0.10 -0.13 0.14 -0.04 2.98 2.86 1yr1A9 TYR 125 HD2 -0.15 -0.02 -0.19 -0.04 7.15 6.74 1yr1A9 TYR 125 HE2 -0.09 -0.01 -0.15 -0.04 6.85 6.55 1yr1A9 ASP 126 H -0.51 0.84 0.39 -0.55 8.40 8.57 1yr1A9 ASP 126 HA -0.10 -0.02 0.65 -0.75 4.63 4.41 1yr1A9 ASP 126 HB2 -0.17 0.07 -0.22 -0.04 2.71 2.35 1yr1A9 ASP 126 HB3 -0.82 0.07 -0.02 -0.04 2.70 1.89 1yr1A9 ARG 127 H -0.04 0.14 0.16 -0.55 8.46 8.16 1yr1A9 ARG 127 HA 0.01 0.03 0.34 -0.75 4.34 3.97 1yr1A9 ARG 127 HB2 0.19 -0.03 -0.39 -0.04 1.90 1.64 1yr1A9 ARG 127 HB3 0.14 0.10 0.24 -0.04 1.80 2.24 1yr1A9 ARG 127 HG2 0.07 0.03 0.06 -0.04 1.67 1.79 1yr1A9 ARG 127 HG3 0.05 -0.04 0.07 -0.04 1.67 1.72 1yr1A9 ARG 127 HD2 0.14 -0.04 -0.04 -0.04 3.22 3.25 1yr1A9 ARG 127 HD3 0.13 0.04 -0.01 -0.04 3.22 3.34 1yr1A9 GLN 128 H -0.01 -0.01 -0.18 -0.55 8.47 7.72 1yr1A9 GLN 128 HA 0.08 -0.03 0.20 -0.75 4.36 3.86 1yr1A9 GLN 128 HB2 0.01 -0.06 -0.41 -0.04 2.15 1.65 1yr1A9 GLN 128 HB3 0.01 0.08 0.20 -0.04 2.02 2.27 1yr1A9 GLN 128 HG2 0.04 0.02 0.05 -0.04 2.40 2.47 1yr1A9 GLN 128 HG3 0.01 -0.06 0.00 -0.04 2.39 2.30 1yr1A9 GLN 128 HE21 0.01 -0.01 -0.00 -0.04 6.97 6.93 1yr1A9 GLN 128 HE22 0.01 0.00 -0.00 -0.04 7.69 7.66 1yr1A9 THR 129 H -0.24 0.12 -0.54 -0.55 8.28 7.07 1yr1A9 THR 129 HA -0.25 0.22 0.74 -0.75 4.39 4.34 1yr1A9 THR 129 HB 0.23 0.06 -0.07 -0.04 4.32 4.50 1yr1A9 THR 129 HG23 0.22 -0.07 -0.34 -0.04 1.22 1.00 1yr1A9 PHE 130 H 0.05 0.74 0.29 -0.55 8.34 8.87 1yr1A9 PHE 130 HA -0.29 0.15 0.73 -0.75 4.62 4.46 1yr1A9 PHE 130 HB2 -0.26 0.05 0.19 -0.04 3.15 3.09 1yr1A9 PHE 130 HB3 -0.23 -0.03 -0.05 -0.04 3.06 2.71 1yr1A9 PHE 130 HD2 -0.33 0.04 -0.14 -0.04 7.28 6.82 1yr1A9 PHE 130 HE2 -0.26 -0.01 -0.33 -0.04 7.38 6.74 1yr1A9 PHE 130 HZ -0.16 0.00 -0.17 -0.04 7.32 6.95 1yr1A9 PHE 131 H -0.06 0.79 0.39 -0.55 8.34 8.90 1yr1A9 PHE 131 HA 0.10 0.19 0.57 -0.75 4.62 4.73 1yr1A9 PHE 131 HB2 0.03 -0.12 0.08 -0.04 3.15 3.09 1yr1A9 PHE 131 HB3 0.02 0.04 -0.34 -0.04 3.06 2.74 1yr1A9 PHE 131 HD2 0.03 -0.11 -0.25 -0.04 7.28 6.91 1yr1A9 PHE 131 HE2 0.01 -0.04 -0.06 -0.04 7.38 7.25 1yr1A9 PHE 131 HZ 0.01 -0.06 -0.08 -0.04 7.32 7.15 1yr1A9 PRO 132 HA -0.72 0.11 0.48 -0.51 4.44 3.79 1yr1A9 PRO 132 HB2 -0.06 -0.08 0.08 -0.04 2.28 2.18 1yr1A9 PRO 132 HB3 -0.16 0.03 0.08 -0.04 2.02 1.94 1yr1A9 PRO 132 HG2 0.07 -0.04 0.15 -0.04 2.03 2.16 1yr1A9 PRO 132 HG3 0.25 0.08 0.15 -0.04 2.03 2.47 1yr1A9 PRO 132 HD2 0.09 0.09 0.11 -0.04 3.68 3.92 1yr1A9 PRO 132 HD3 0.26 0.27 0.02 -0.04 3.65 4.15 1yr1A9 LEU 133 H -0.53 0.79 0.43 -0.55 8.37 8.51 1yr1A9 LEU 133 HA -0.13 0.17 0.68 -0.75 4.35 4.31 1yr1A9 LEU 133 HB2 -0.20 0.02 -0.66 -0.04 1.64 0.76 1yr1A9 LEU 133 HB3 -0.20 -0.05 -0.29 -0.04 1.64 1.05 1yr1A9 LEU 133 HG -0.12 -0.03 -0.35 -0.04 1.64 1.10 1yr1A9 LEU 133 HD13 -0.29 -0.00 -0.25 -0.04 0.93 0.34 1yr1A9 LEU 133 HD23 -0.15 0.03 -0.47 -0.04 0.89 0.25 1yr1A9 LEU 134 H -0.12 0.38 -0.08 -0.55 8.37 8.00 1yr1A9 LEU 134 HA -0.06 0.19 0.41 -0.75 4.35 4.14 1yr1A9 LEU 134 HB2 -0.16 -0.26 -0.01 -0.04 1.64 1.16 1yr1A9 LEU 134 HB3 0.09 -0.07 -0.06 -0.04 1.64 1.56 1yr1A9 LEU 134 HG -0.03 0.38 0.02 -0.04 1.64 1.97 1yr1A9 LEU 134 HD13 0.20 -0.00 -0.04 -0.04 0.93 1.05 1yr1A9 LEU 134 HD23 0.01 0.03 -0.32 -0.04 0.89 0.57 1yr1A9 GLU 135 H 0.02 0.39 0.13 -0.55 8.60 8.59 1yr1A9 GLU 135 HA -0.08 0.17 0.32 -0.75 4.29 3.94 1yr1A9 GLU 135 HB2 0.00 0.06 0.07 -0.04 2.09 2.18 1yr1A9 GLU 135 HB3 0.03 0.16 0.18 -0.04 1.99 2.32 1yr1A9 GLU 135 HG2 0.22 -0.14 0.24 -0.04 2.34 2.62 1yr1A9 GLU 135 HG3 0.07 -0.07 0.02 -0.04 2.34 2.32 1yr1A9 ASN 136 H -0.36 -0.03 -0.40 -0.55 8.53 7.20 1yr1A9 ASN 136 HA -0.36 0.26 0.60 -0.75 4.76 4.51 1yr1A9 ASN 136 HB2 -0.79 0.05 0.13 -0.04 2.88 2.23 1yr1A9 ASN 136 HB3 -1.42 0.04 0.02 -0.04 2.79 1.39 1yr1A9 ASN 136 HD21 -0.70 0.06 -0.03 -0.04 7.03 6.32 1yr1A9 ASN 136 HD22 -0.69 -0.00 -0.06 -0.04 7.74 6.95 1yr1A9 GLY 137 H -0.22 0.61 -0.69 -0.55 8.43 7.58 1yr1A9 GLY 137 HA2 -0.18 0.06 0.10 -0.51 4.01 3.49 1yr1A9 GLY 137 HA3 -0.17 0.06 0.43 -0.51 4.01 3.81 1yr1A9 ARG 138 H -0.27 -0.04 -0.54 -0.55 8.46 7.06 1yr1A9 ARG 138 HA -0.12 0.09 0.33 -0.75 4.34 3.89 1yr1A9 ARG 138 HB2 -0.25 -0.10 0.01 -0.04 1.90 1.51 1yr1A9 ARG 138 HB3 -0.04 0.02 0.04 -0.04 1.80 1.78 1yr1A9 ARG 138 HG2 -0.13 0.04 -0.05 -0.04 1.67 1.49 1yr1A9 ARG 138 HG3 0.05 -0.00 -0.04 -0.04 1.67 1.64 1yr1A9 ARG 138 HD2 -0.03 0.06 -0.25 -0.04 3.22 2.96 1yr1A9 ARG 138 HD3 -0.04 0.01 -0.04 -0.04 3.22 3.11 1yr1A9 LEU 139 H -0.06 0.21 0.30 -0.55 8.37 8.27 1yr1A9 LEU 139 HA -0.03 0.20 0.54 -0.75 4.35 4.30 1yr1A9 LEU 139 HB2 -0.02 0.09 0.10 -0.04 1.64 1.77 1yr1A9 LEU 139 HB3 0.02 -0.08 0.05 -0.04 1.64 1.60 1yr1A9 LEU 139 HG -0.00 0.03 -0.19 -0.04 1.64 1.45 1yr1A9 LEU 139 HD13 0.09 -0.02 -0.08 -0.04 0.93 0.88 1yr1A9 LEU 139 HD23 0.25 -0.00 -0.37 -0.04 0.89 0.72 1yr1A9 LEU 140 H 0.00 0.63 0.08 -0.55 8.37 8.53 1yr1A9 LEU 140 HA -0.07 0.11 0.91 -0.75 4.35 4.55 1yr1A9 LEU 140 HB2 -0.01 0.10 0.22 -0.04 1.64 1.91 1yr1A9 LEU 140 HB3 -0.04 -0.12 0.07 -0.04 1.64 1.51 1yr1A9 LEU 140 HG -0.02 0.22 -0.13 -0.04 1.64 1.67 1yr1A9 LEU 140 HD13 0.00 -0.00 -0.02 -0.04 0.93 0.86 1yr1A9 LEU 140 HD23 -0.00 0.00 -0.17 -0.04 0.89 0.67 1yr1A9 LYS 141 H -0.19 0.27 0.05 -0.55 8.42 8.00 1yr1A9 LYS 141 HA -1.84 0.14 0.43 -0.75 4.32 2.29 1yr1A9 LYS 141 HB2 -0.30 -0.00 0.04 -0.04 1.87 1.57 1yr1A9 LYS 141 HB3 -0.69 0.05 0.04 -0.04 1.79 1.15 1yr1A9 LYS 141 HG2 -0.05 -0.01 -0.10 -0.04 1.46 1.26 1yr1A9 LYS 141 HG3 -0.09 0.04 0.01 -0.04 1.46 1.38 1yr1A9 LYS 141 HD2 0.01 0.00 -0.01 -0.04 1.69 1.66 1yr1A9 LYS 141 HD3 0.18 0.02 -0.02 -0.04 1.68 1.82 1yr1A9 LYS 141 HE2 0.22 0.00 -0.02 -0.04 2.99 3.15 1yr1A9 LYS 141 HE3 0.24 -0.01 -0.06 -0.04 2.99 3.13 1yr1A9 GLN 142 H -0.21 0.03 -0.15 -0.55 8.47 7.59 1yr1A9 GLN 142 HA -0.15 0.17 0.56 -0.75 4.36 4.18 1yr1A9 GLN 142 HB2 -0.08 -0.04 0.05 -0.04 2.15 2.04 1yr1A9 GLN 142 HB3 -0.06 0.06 0.03 -0.04 2.02 2.01 1yr1A9 GLN 142 HG2 -0.07 0.05 0.03 -0.04 2.40 2.37 1yr1A9 GLN 142 HG3 -0.11 -0.07 -0.03 -0.04 2.39 2.14 1yr1A9 GLN 142 HE21 -0.06 -0.07 0.03 -0.04 6.97 6.83 1yr1A9 GLN 142 HE22 -0.03 0.02 0.01 -0.04 7.69 7.64 1yr1A9 GLU 143 H -0.12 0.02 -0.44 -0.55 8.60 7.52 1yr1A9 GLU 143 HA 0.00 0.19 0.72 -0.75 4.29 4.45 1yr1A9 GLU 143 HB2 0.01 0.05 0.14 -0.04 2.09 2.25 1yr1A9 GLU 143 HB3 0.03 0.02 0.19 -0.04 1.99 2.19 1yr1A9 GLU 143 HG2 -0.03 -0.15 -0.04 -0.04 2.34 2.08 1yr1A9 GLU 143 HG3 -0.00 0.01 0.01 -0.04 2.34 2.32 1yr1A9 GLY 144 H -0.06 0.10 -0.70 -0.55 8.43 7.23 1yr1A9 GLY 144 HA2 0.32 0.28 0.53 -0.51 4.01 4.63 1yr1A9 GLY 144 HA3 0.38 -0.01 0.08 -0.51 4.01 3.95 1yr1A9 THR 145 H 0.24 0.42 0.27 -0.55 8.28 8.66 1yr1A9 THR 145 HA 0.09 0.20 0.93 -0.75 4.39 4.86 1yr1A9 THR 145 HB 0.07 0.09 0.00 -0.04 4.32 4.45 1yr1A9 THR 145 HG23 0.04 0.03 0.15 -0.04 1.22 1.40 1yr1A9 LYS 146 H 0.07 0.19 0.13 -0.55 8.42 8.26 1yr1A9 LYS 146 HA 0.08 0.27 0.82 -0.75 4.32 4.73 1yr1A9 LYS 146 HB2 0.06 -0.01 0.27 -0.04 1.87 2.15 1yr1A9 LYS 146 HB3 0.05 0.07 0.12 -0.04 1.79 1.99 1yr1A9 LYS 146 HG2 0.04 0.00 0.06 -0.04 1.46 1.52 1yr1A9 LYS 146 HG3 0.05 -0.00 0.10 -0.04 1.46 1.56 1yr1A9 LYS 146 HD2 0.04 -0.03 -0.16 -0.04 1.69 1.51 1yr1A9 LYS 146 HD3 0.03 -0.00 -0.09 -0.04 1.68 1.58 1yr1A9 LYS 146 HE2 0.03 0.02 0.03 -0.04 2.99 3.02 1yr1A9 LYS 146 HE3 0.01 -0.00 -0.03 -0.04 2.99 2.93 1yr1A9 THR 147 H 0.16 0.15 -0.58 -0.55 8.28 7.46 1yr1A9 THR 147 HA 0.07 0.13 0.70 -0.75 4.39 4.53 1yr1A9 THR 147 HB -0.01 0.07 -0.08 -0.04 4.32 4.26 1yr1A9 THR 147 HG23 -0.05 -0.03 -0.09 -0.04 1.22 1.01 1yr1A9 ALA 148 H -0.28 0.12 0.06 -0.55 8.40 7.76 1yr1A9 ALA 148 HA -2.35 0.10 0.41 -0.75 4.34 1.74 1yr1A9 ALA 148 HB3 -0.33 0.02 0.02 -0.04 1.41 1.08 1yr1A9 PRO 149 HA -0.31 -0.01 0.49 -0.51 4.44 4.11 1yr1A9 PRO 149 HB2 -0.35 -0.08 0.07 -0.04 2.28 1.88 1yr1A9 PRO 149 HB3 -0.61 0.02 0.08 -0.04 2.02 1.47 1yr1A9 PRO 149 HG2 -0.81 0.26 0.04 -0.04 2.03 1.48 1yr1A9 PRO 149 HG3 -2.68 -0.01 0.01 -0.04 2.03 -0.69 1yr1A9 PRO 149 HD2 -1.01 0.05 0.13 -0.04 3.68 2.81 1yr1A9 PRO 149 HD3 -1.18 0.24 0.28 -0.04 3.65 2.95 1yr1A9 SER 150 H -0.15 0.17 0.24 -0.55 8.46 8.18 1yr1A9 SER 150 HA -0.08 0.20 0.41 -0.75 4.49 4.26 1yr1A9 SER 150 HB2 -0.07 -0.00 0.11 -0.04 3.95 3.95 1yr1A9 SER 150 HB3 -0.06 -0.07 0.10 -0.04 3.93 3.86 1yr1A9 ASP 151 H -0.06 -0.09 -0.46 -0.55 8.40 7.24 1yr1A9 ASP 151 HA 0.01 0.09 0.50 -0.75 4.63 4.48 1yr1A9 ASP 151 HB2 0.03 -0.07 0.00 -0.04 2.71 2.64 1yr1A9 ASP 151 HB3 0.05 0.03 -0.05 -0.04 2.70 2.69 1yr1A9 ALA 152 H 0.03 0.23 -0.25 -0.55 8.40 7.86 1yr1A9 ALA 152 HA 0.08 0.22 0.62 -0.75 4.34 4.51 1yr1A9 ALA 152 HB3 0.24 -0.04 -0.34 -0.04 1.41 1.22 1yr1A9 PRO 153 HA 0.07 0.21 0.20 -0.51 4.44 4.42 1yr1A9 PRO 153 HB2 0.06 -0.12 -0.07 -0.04 2.28 2.11 1yr1A9 PRO 153 HB3 0.10 0.11 -0.06 -0.04 2.02 2.13 1yr1A9 PRO 153 HG2 -0.01 -0.17 0.08 -0.04 2.03 1.89 1yr1A9 PRO 153 HG3 0.04 0.03 0.03 -0.04 2.03 2.10 1yr1A9 PRO 153 HD2 0.05 0.14 -0.05 -0.04 3.68 3.78 1yr1A9 PRO 153 HD3 0.06 0.30 -0.03 -0.04 3.65 3.95 1yr1A9 VAL 154 H 0.11 0.08 0.11 -0.55 8.24 8.00 1yr1A9 VAL 154 HA 0.16 0.11 0.79 -0.75 4.13 4.44 1yr1A9 VAL 154 HB 0.22 -0.04 0.11 -0.04 2.12 2.37 1yr1A9 VAL 154 HG13 0.32 -0.04 -0.28 -0.04 0.97 0.93 1yr1A9 VAL 154 HG23 0.02 0.05 -0.25 -0.04 0.95 0.73 1yr1A9 LEU 155 H 0.03 0.17 -0.14 -0.55 8.37 7.88 1yr1A9 LEU 155 HA 0.09 0.20 1.00 -0.75 4.35 4.89 1yr1A9 LEU 155 HB2 -0.53 -0.02 0.36 -0.04 1.64 1.41 1yr1A9 LEU 155 HB3 -2.23 -0.03 -0.01 -0.04 1.64 -0.67 1yr1A9 LEU 155 HG -0.41 0.14 -0.13 -0.04 1.64 1.20 1yr1A9 LEU 155 HD13 -1.03 -0.03 -0.07 -0.04 0.93 -0.25 1yr1A9 LEU 155 HD23 -0.50 0.01 -0.14 -0.04 0.89 0.22 1yr1A9 VAL 156 H 0.45 0.87 0.26 -0.55 8.24 9.27 1yr1A9 VAL 156 HA 0.20 0.02 0.71 -0.75 4.13 4.31 1yr1A9 VAL 156 HB -0.07 0.05 0.27 -0.04 2.12 2.33 1yr1A9 VAL 156 HG13 -0.46 -0.00 -0.06 -0.04 0.97 0.41 1yr1A9 VAL 156 HG23 0.12 0.00 -0.12 -0.04 0.95 0.90 1yr1A9 GLY 157 H 0.10 0.20 0.24 -0.55 8.43 8.43 1yr1A9 GLY 157 HA2 -0.01 -0.02 0.42 -0.51 4.01 3.90 1yr1A9 GLY 157 HA3 -0.11 0.09 0.50 -0.51 4.01 3.99 1yr1A9 TRP 158 H 0.24 0.19 0.00 -0.55 7.97 7.86 1yr1A9 TRP 158 HA 0.15 0.10 0.74 -0.75 4.62 4.85 1yr1A9 TRP 158 HB2 0.06 0.05 -0.01 -0.04 3.23 3.28 1yr1A9 TRP 158 HB3 0.11 -0.07 -0.13 -0.04 3.23 3.10 1yr1A9 TRP 158 HD1 0.06 -0.07 -1.36 -0.04 7.22 5.81 1yr1A9 TRP 158 HE1 0.04 -0.00 -0.24 -0.04 10.20 9.96 1yr1A9 TRP 158 HE3 0.17 -0.09 -0.18 -0.04 7.59 7.45 1yr1A9 TRP 158 HZ2 -0.24 -0.01 -0.18 -0.04 7.44 6.96 1yr1A9 TRP 158 HZ3 -0.16 0.00 -0.28 -0.04 7.13 6.65 1yr1A9 TRP 158 HH2 -0.45 -0.04 -0.11 -0.04 7.19 6.56 1yr1A9 LYS 159 H 0.02 0.19 0.07 -0.55 8.42 8.14 1yr1A9 LYS 159 HA 0.09 0.20 0.70 -0.75 4.32 4.56 1yr1A9 LYS 159 HB2 -0.03 0.01 0.10 -0.04 1.87 1.90 1yr1A9 LYS 159 HB3 -0.00 0.02 -0.02 -0.04 1.79 1.74 1yr1A9 LYS 159 HG2 0.03 0.03 0.10 -0.04 1.46 1.58 1yr1A9 LYS 159 HG3 -0.01 0.01 0.01 -0.04 1.46 1.44 1yr1A9 LYS 159 HD2 -0.00 -0.02 0.01 -0.04 1.69 1.64 1yr1A9 LYS 159 HD3 0.01 0.02 0.03 -0.04 1.68 1.70 1yr1A9 LYS 159 HE2 -0.02 0.01 0.01 -0.04 2.99 2.95 1yr1A9 LYS 159 HE3 -0.04 -0.00 0.01 -0.04 2.99 2.91 1yr1A9 ASP 160 H 0.13 0.07 -0.03 -0.55 8.40 8.03 1yr1A9 ASP 160 HA 0.08 0.22 0.84 -0.75 4.63 5.02 1yr1A9 ASP 160 HB2 0.13 0.05 0.20 -0.04 2.71 3.05 1yr1A9 ASP 160 HB3 0.12 -0.15 0.11 -0.04 2.70 2.74 1yr1A9 GLY 161 H 0.09 0.38 0.10 -0.55 8.43 8.45 1yr1A9 GLY 161 HA2 0.11 0.10 0.33 -0.51 4.01 4.03 1yr1A9 GLY 161 HA3 0.06 0.16 0.32 -0.51 4.01 4.04 1yr1A9 ASP 162 H 0.08 0.05 -0.46 -0.55 8.40 7.52 1yr1A9 ASP 162 HA 0.03 0.15 0.38 -0.75 4.63 4.44 1yr1A9 ASP 162 HB2 0.06 -0.06 0.06 -0.04 2.71 2.72 1yr1A9 ASP 162 HB3 0.06 0.06 -0.09 -0.04 2.70 2.69 1yr1A9 ALA 163 H 0.18 0.21 -0.24 -0.55 8.40 8.01 1yr1A9 ALA 163 HA 0.19 0.08 0.44 -0.75 4.34 4.30 1yr1A9 ALA 163 HB3 0.45 0.00 0.08 -0.04 1.41 1.91 1yr1A9 ILE 164 H 0.21 0.25 -0.29 -0.55 8.25 7.88 1yr1A9 ILE 164 HA -0.48 0.04 0.36 -0.75 4.18 3.35 1yr1A9 ILE 164 HB -0.01 0.12 0.19 -0.04 1.89 2.15 1yr1A9 ILE 164 HG12 -0.38 0.04 -0.07 -0.04 1.49 1.04 1yr1A9 ILE 164 HG13 0.38 -0.03 -0.12 -0.04 1.21 1.39 1yr1A9 ILE 164 HG23 -0.22 0.02 -0.15 -0.04 0.93 0.53 1yr1A9 ILE 164 HD13 0.12 -0.00 -0.20 -0.04 0.88 0.76 1yr1A9 ALA 165 H -0.03 0.69 -0.07 -0.55 8.40 8.45 1yr1A9 ALA 165 HA -0.14 -0.03 0.31 -0.75 4.34 3.73 1yr1A9 ALA 165 HB3 -0.07 0.06 0.05 -0.04 1.41 1.41 1yr1A9 GLU 166 H -0.01 0.20 -0.73 -0.55 8.60 7.51 1yr1A9 GLU 166 HA -0.03 0.07 0.45 -0.75 4.29 4.03 1yr1A9 GLU 166 HB2 0.07 0.18 0.19 -0.04 2.09 2.49 1yr1A9 GLU 166 HB3 0.04 -0.04 -0.01 -0.04 1.99 1.94 1yr1A9 GLU 166 HG2 0.02 0.06 0.02 -0.04 2.34 2.39 1yr1A9 GLU 166 HG3 0.07 -0.08 0.00 -0.04 2.34 2.29 1yr1A9 MET 167 H -0.09 0.52 0.00 -0.55 8.47 8.35 1yr1A9 MET 167 HA -0.21 -0.02 0.43 -0.75 4.52 3.96 1yr1A9 MET 167 HB2 -0.44 0.12 0.20 -0.04 2.15 1.99 1yr1A9 MET 167 HB3 -0.52 0.04 -0.05 -0.04 2.03 1.46 1yr1A9 MET 167 HG2 0.08 -0.07 -0.00 -0.04 2.63 2.60 1yr1A9 MET 167 HG3 -0.20 0.01 -0.08 -0.04 2.56 2.26 1yr1A9 MET 167 HE3 -0.83 0.01 -0.20 -0.04 2.10 1.04 1yr1A9 THR 168 H -0.26 0.64 -0.11 -0.55 8.28 7.99 1yr1A9 THR 168 HA -0.22 0.04 0.24 -0.75 4.39 3.69 1yr1A9 THR 168 HB -0.17 0.08 -0.18 -0.04 4.32 4.01 1yr1A9 THR 168 HG23 -0.20 0.03 -0.30 -0.04 1.22 0.72 1yr1A9 GLY 169 H -0.13 0.26 -0.63 -0.55 8.43 7.39 1yr1A9 GLY 169 HA2 -0.09 0.15 0.44 -0.51 4.01 4.00 1yr1A9 GLY 169 HA3 -0.07 0.07 0.35 -0.51 4.01 3.84 1yr1A9 GLN 170 H -0.09 0.49 -0.18 -0.55 8.47 8.15 1yr1A9 GLN 170 HA 0.03 0.01 0.48 -0.75 4.36 4.12 1yr1A9 GLN 170 HB2 -0.06 0.17 0.13 -0.04 2.15 2.35 1yr1A9 GLN 170 HB3 0.17 -0.34 0.10 -0.04 2.02 1.92 1yr1A9 GLN 170 HG2 -0.03 0.36 0.23 -0.04 2.40 2.92 1yr1A9 GLN 170 HG3 0.10 -0.14 0.14 -0.04 2.39 2.45 1yr1A9 GLN 170 HE21 0.11 -0.41 -0.36 -0.04 6.97 6.26 1yr1A9 GLN 170 HE22 0.06 0.12 -0.01 -0.04 7.69 7.81 1yr1A9 LEU 171 H -0.12 0.41 -0.21 -0.55 8.37 7.90 1yr1A9 LEU 171 HA 0.06 -0.02 0.37 -0.75 4.35 4.00 1yr1A9 LEU 171 HB2 -0.13 0.05 0.07 -0.04 1.64 1.59 1yr1A9 LEU 171 HB3 -0.04 0.08 -0.04 -0.04 1.64 1.59 1yr1A9 LEU 171 HG 0.01 0.01 -0.01 -0.04 1.64 1.61 1yr1A9 LEU 171 HD13 -0.45 0.04 -0.10 -0.04 0.93 0.37 1yr1A9 LEU 171 HD23 -0.19 0.06 -0.14 -0.04 0.89 0.58 1yr1A9 ALA 172 H -0.04 0.41 -0.36 -0.55 8.40 7.87 1yr1A9 ALA 172 HA -0.00 0.03 0.47 -0.75 4.34 4.09 1yr1A9 ALA 172 HB3 -0.02 -0.01 0.15 -0.04 1.41 1.49 1yr1A9 GLU 173 H 0.02 0.20 -0.41 -0.55 8.60 7.86 1yr1A9 GLU 173 HA 0.02 0.11 0.81 -0.75 4.29 4.48 1yr1A9 GLU 173 HB2 0.03 -0.09 0.02 -0.04 2.09 2.01 1yr1A9 GLU 173 HB3 0.02 -0.01 0.04 -0.04 1.99 2.00 1yr1A9 GLU 173 HG2 0.03 0.15 0.31 -0.04 2.34 2.78 1yr1A9 GLU 173 HG3 0.05 0.01 0.14 -0.04 2.34 2.50 1yr1A9 LEU 174 H 0.05 0.48 0.10 -0.55 8.37 8.46 1yr1A9 LEU 174 HA 0.04 0.04 0.49 -0.75 4.35 4.17 1yr1A9 LEU 174 HB2 0.07 -0.02 0.10 -0.04 1.64 1.75 1yr1A9 LEU 174 HB3 0.10 -0.10 0.13 -0.04 1.64 1.72 1yr1A9 LEU 174 HG 0.09 0.15 0.01 -0.04 1.64 1.84 1yr1A9 LEU 174 HD13 0.08 -0.00 -0.23 -0.04 0.93 0.74 1yr1A9 LEU 174 HD23 0.29 -0.03 -0.32 -0.04 0.89 0.79 1yr1A9 PRO 175 HA 0.03 0.07 0.40 -0.51 4.44 4.43 1yr1A9 PRO 175 HB2 0.03 -0.19 0.13 -0.04 2.28 2.21 1yr1A9 PRO 175 HB3 0.02 0.05 0.14 -0.04 2.02 2.19 1yr1A9 PRO 175 HG2 0.02 0.04 0.12 -0.04 2.03 2.17 1yr1A9 PRO 175 HG3 0.02 0.09 0.13 -0.04 2.03 2.23 1yr1A9 PRO 175 HD2 0.04 0.06 0.19 -0.04 3.68 3.92 1yr1A9 PRO 175 HD3 0.03 0.18 0.23 -0.04 3.65 4.05 1yr1A9 ALA 176 H 0.03 0.17 0.20 -0.55 8.40 8.25 1yr1A9 ALA 176 HA 0.03 0.20 0.37 -0.75 4.34 4.19 1yr1A9 ALA 176 HB3 0.02 0.03 0.10 -0.04 1.41 1.52 1yr1A9 ALA 177 H 0.02 0.04 -0.27 -0.55 8.40 7.65 1yr1A9 ALA 177 HA 0.02 0.15 0.33 -0.75 4.34 4.09 1yr1A9 ALA 177 HB3 0.02 0.01 -0.11 -0.04 1.41 1.29 1yr1A9 VAL 178 H 0.03 0.10 -0.37 -0.55 8.24 7.44 1yr1A9 VAL 178 HA 0.02 0.02 0.22 -0.75 4.13 3.63 1yr1A9 VAL 178 HB 0.04 0.24 0.09 -0.04 2.12 2.46 1yr1A9 VAL 178 HG13 0.01 -0.01 -0.22 -0.04 0.97 0.72 1yr1A9 VAL 178 HG23 0.03 -0.03 -0.03 -0.04 0.95 0.87 1yr1A9 LEU 179 H 0.06 0.47 -0.13 -0.55 8.37 8.23 1yr1A9 LEU 179 HA 0.14 -0.04 0.26 -0.75 4.35 3.95 1yr1A9 LEU 179 HB2 0.10 -0.02 0.04 -0.04 1.64 1.72 1yr1A9 LEU 179 HB3 0.14 -0.09 0.01 -0.04 1.64 1.65 1yr1A9 LEU 179 HG 0.05 0.04 0.09 -0.04 1.64 1.78 1yr1A9 LEU 179 HD13 0.04 0.02 -0.15 -0.04 0.93 0.80 1yr1A9 LEU 179 HD23 0.03 -0.07 0.02 -0.04 0.89 0.83 1yr1A9 GLY 180 H 0.04 0.20 -0.75 -0.55 8.43 7.38 1yr1A9 GLY 180 HA2 0.04 0.09 0.37 -0.51 4.01 4.00 1yr1A9 GLY 180 HA3 0.03 -0.01 0.27 -0.51 4.01 3.80 1yr1A9 ALA 181 H 0.03 0.43 -0.38 -0.55 8.40 7.94 1yr1A9 ALA 181 HA 0.02 0.05 0.61 -0.75 4.34 4.26 1yr1A9 ALA 181 HB3 0.01 -0.02 0.21 -0.04 1.41 1.57 1yr1A9 MET 182 H 0.04 0.68 0.09 -0.55 8.47 8.73 1yr1A9 MET 182 HA 0.06 -0.20 0.38 -0.75 4.52 4.01 1yr1A9 MET 182 HB2 0.12 -0.15 -0.16 -0.04 2.15 1.91 1yr1A9 MET 182 HB3 0.07 0.03 0.01 -0.04 2.03 2.09 1yr1A9 MET 182 HG2 0.07 0.00 -1.00 -0.04 2.63 1.66 1yr1A9 MET 182 HG3 0.09 -0.01 -0.32 -0.04 2.56 2.28 1yr1A9 MET 182 HE3 0.07 0.02 -0.17 -0.04 2.10 1.97 1yr1A9 SER 183 H 0.11 0.76 0.18 -0.55 8.46 8.96 1yr1A9 SER 183 HA 0.02 0.24 0.74 -0.75 4.49 4.73 1yr1A9 SER 183 HB2 0.08 -0.07 0.07 -0.04 3.95 3.99 1yr1A9 SER 183 HB3 0.03 -0.02 0.01 -0.04 3.93 3.91 1yr1A9 GLU 184 H 0.14 0.22 0.24 -0.55 8.60 8.65 1yr1A9 GLU 184 HA 0.15 -0.03 0.66 -0.75 4.29 4.31 1yr1A9 GLU 184 HB2 0.25 -0.02 -0.08 -0.04 2.09 2.19 1yr1A9 GLU 184 HB3 0.21 0.13 -0.14 -0.04 1.99 2.16 1yr1A9 GLU 184 HG2 -0.07 -0.05 0.02 -0.04 2.34 2.20 1yr1A9 GLU 184 HG3 -0.02 0.00 -0.17 -0.04 2.34 2.11 1yr1A9 ILE 185 H 0.22 0.59 0.26 -0.55 8.25 8.77 1yr1A9 ILE 185 HA 0.32 0.14 1.03 -0.75 4.18 4.92 1yr1A9 ILE 185 HB 0.24 0.07 0.22 -0.04 1.89 2.38 1yr1A9 ILE 185 HG12 0.32 -0.03 -0.12 -0.04 1.49 1.61 1yr1A9 ILE 185 HG13 0.21 -0.15 -0.26 -0.04 1.21 0.97 1yr1A9 ILE 185 HG23 0.34 -0.02 -0.34 -0.04 0.93 0.88 1yr1A9 ILE 185 HD13 0.02 0.05 -0.12 -0.04 0.88 0.78 1yr1A9 HIS 186 H 0.40 0.93 0.33 -0.55 8.41 9.53 1yr1A9 HIS 186 HA 0.15 0.10 0.96 -0.75 4.63 5.09 1yr1A9 HIS 186 HB2 0.28 0.13 0.20 -0.04 3.26 3.83 1yr1A9 HIS 186 HB3 0.12 0.03 -0.05 -0.04 3.20 3.25 1yr1A9 HIS 186 HD2 -0.12 -0.09 -0.67 -0.04 6.97 6.05 1yr1A9 HIS 186 HE1 -0.14 -0.01 -0.06 -0.04 7.75 7.50 1yr1A9 TYR 187 H 0.08 0.42 0.24 -0.55 8.29 8.48 1yr1A9 TYR 187 HA -0.18 -0.04 0.64 -0.75 4.56 4.23 1yr1A9 TYR 187 HB2 -1.04 0.30 0.31 -0.04 3.06 2.59 1yr1A9 TYR 187 HB3 -0.49 -0.08 0.32 -0.04 2.98 2.68 1yr1A9 TYR 187 HD2 -1.41 0.16 0.05 -0.04 7.15 5.90 1yr1A9 TYR 187 HE2 -0.38 -0.05 -0.00 -0.04 6.85 6.39 1yr1A9 LYS 188 H 0.18 0.36 0.35 -0.55 8.42 8.76 1yr1A9 LYS 188 HA 0.04 0.15 0.91 -0.75 4.32 4.66 1yr1A9 LYS 188 HB2 0.10 -0.04 0.13 -0.04 1.87 2.02 1yr1A9 LYS 188 HB3 0.07 -0.03 0.09 -0.04 1.79 1.89 1yr1A9 LYS 188 HG2 0.09 0.08 -0.12 -0.04 1.46 1.47 1yr1A9 LYS 188 HG3 0.17 -0.04 -0.51 -0.04 1.46 1.04 1yr1A9 LYS 188 HD2 0.10 -0.03 -0.03 -0.04 1.69 1.69 1yr1A9 LYS 188 HD3 0.10 -0.01 -0.04 -0.04 1.68 1.68 1yr1A9 LYS 188 HE2 0.26 0.01 -0.06 -0.04 2.99 3.17 1yr1A9 LYS 188 HE3 0.14 -0.01 -0.04 -0.04 2.99 3.05 1yr1A9 PRO 189 HA 0.13 0.05 0.62 -0.51 4.44 4.73 1yr1A9 PRO 189 HB2 -0.01 -0.05 0.07 -0.04 2.28 2.24 1yr1A9 PRO 189 HB3 0.07 0.24 0.16 -0.04 2.02 2.46 1yr1A9 PRO 189 HG2 -0.13 -0.01 0.02 -0.04 2.03 1.87 1yr1A9 PRO 189 HG3 -0.38 0.00 0.06 -0.04 2.03 1.67 1yr1A9 PRO 189 HD2 -0.10 0.12 0.12 -0.04 3.68 3.78 1yr1A9 PRO 189 HD3 -0.14 0.07 -0.14 -0.04 3.65 3.40 1yr1A9 THR 190 H 0.09 0.47 0.02 -0.55 8.28 8.30 1yr1A9 THR 190 HA 0.02 0.25 0.72 -0.75 4.39 4.62 1yr1A9 THR 190 HB 0.04 -0.01 0.14 -0.04 4.32 4.45 1yr1A9 THR 190 HG23 0.09 0.12 -0.24 -0.04 1.22 1.15 1yr1A9 ARG 191 H -0.01 0.24 0.13 -0.55 8.46 8.27 1yr1A9 ARG 191 HA -0.02 0.11 0.36 -0.75 4.34 4.03 1yr1A9 ARG 191 HB2 -0.03 0.05 0.08 -0.04 1.90 1.96 1yr1A9 ARG 191 HB3 -0.02 0.04 0.12 -0.04 1.80 1.90 1yr1A9 ARG 191 HG2 -0.02 -0.17 0.10 -0.04 1.67 1.54 1yr1A9 ARG 191 HG3 -0.04 0.05 -0.09 -0.04 1.67 1.55 1yr1A9 ARG 191 HD2 -0.01 0.01 0.05 -0.04 3.22 3.23 1yr1A9 ARG 191 HD3 -0.01 0.02 0.03 -0.04 3.22 3.22 1yr1A9 GLU 192 H -0.06 -0.03 -0.42 -0.55 8.60 7.55 1yr1A9 GLU 192 HA -0.21 0.24 0.81 -0.75 4.29 4.38 1yr1A9 GLU 192 HB2 -0.55 0.04 0.05 -0.04 2.09 1.58 1yr1A9 GLU 192 HB3 -0.18 0.03 -0.01 -0.04 1.99 1.79 1yr1A9 GLU 192 HG2 -0.05 -0.08 -0.00 -0.04 2.34 2.16 1yr1A9 GLU 192 HG3 -0.13 0.02 -0.14 -0.04 2.34 2.05 1yr1A9 TYR 193 H 0.01 0.05 -0.33 -0.55 8.29 7.47 1yr1A9 TYR 193 HA 0.03 0.17 0.76 -0.75 4.56 4.77 1yr1A9 TYR 193 HB2 0.03 0.03 0.11 -0.04 3.06 3.19 1yr1A9 TYR 193 HB3 0.04 -0.06 0.05 -0.04 2.98 2.97 1yr1A9 TYR 193 HD2 0.02 -0.05 -0.02 -0.04 7.15 7.06 1yr1A9 TYR 193 HE2 0.01 0.00 -0.04 -0.04 6.85 6.79 1yr1A9 GLU 194 H 0.08 0.26 0.01 -0.55 8.60 8.41 1yr1A9 GLU 194 HA 0.06 0.09 0.47 -0.75 4.29 4.16 1yr1A9 GLU 194 HB2 0.06 -0.02 0.08 -0.04 2.09 2.18 1yr1A9 GLU 194 HB3 0.05 0.01 0.06 -0.04 1.99 2.07 1yr1A9 GLU 194 HG2 0.00 0.00 0.03 -0.04 2.34 2.33 1yr1A9 GLU 194 HG3 0.01 0.09 0.02 -0.04 2.34 2.42 1yr1A9 ASP 195 H 0.17 0.03 -0.46 -0.55 8.40 7.58 1yr1A9 ASP 195 HA 0.19 0.30 0.84 -0.75 4.63 5.21 1yr1A9 ASP 195 HB2 0.11 -0.20 0.27 -0.04 2.71 2.85 1yr1A9 ASP 195 HB3 0.13 0.11 0.01 -0.04 2.70 2.90 1yr1A9 ARG 196 H 0.17 0.35 -0.31 -0.55 8.46 8.11 1yr1A9 ARG 196 HA 0.04 0.09 0.76 -0.75 4.34 4.47 1yr1A9 ARG 196 HB2 0.16 -0.16 0.17 -0.04 1.90 2.03 1yr1A9 ARG 196 HB3 0.13 0.18 0.32 -0.04 1.80 2.39 1yr1A9 ARG 196 HG2 0.07 0.17 -0.04 -0.04 1.67 1.83 1yr1A9 ARG 196 HG3 0.01 0.06 -0.01 -0.04 1.67 1.69 1yr1A9 ARG 196 HD2 -0.04 -0.03 -0.04 -0.04 3.22 3.06 1yr1A9 ARG 196 HD3 0.17 -0.12 0.01 -0.04 3.22 3.24 1yr1A9 VAL 197 H 0.07 0.64 0.43 -0.55 8.24 8.83 1yr1A9 VAL 197 HA 0.07 0.11 1.04 -0.75 4.13 4.59 1yr1A9 VAL 197 HB 0.24 0.03 -0.19 -0.04 2.12 2.17 1yr1A9 VAL 197 HG13 -0.15 -0.01 -0.26 -0.04 0.97 0.51 1yr1A9 VAL 197 HG23 0.31 -0.02 -0.22 -0.04 0.95 0.98 1yr1A9 ILE 198 H 0.19 0.83 0.35 -0.55 8.25 9.06 1yr1A9 ILE 198 HA 0.09 0.11 1.20 -0.75 4.18 4.82 1yr1A9 ILE 198 HB 0.22 -0.05 0.23 -0.04 1.89 2.24 1yr1A9 ILE 198 HG12 0.12 0.02 -0.01 -0.04 1.49 1.58 1yr1A9 ILE 198 HG13 0.09 -0.01 -0.02 -0.04 1.21 1.22 1yr1A9 ILE 198 HG23 -0.01 0.02 -0.09 -0.04 0.93 0.81 1yr1A9 ILE 198 HD13 0.04 -0.01 -0.15 -0.04 0.88 0.72 1yr1A9 VAL 199 H 0.09 0.23 0.16 -0.55 8.24 8.18 1yr1A9 VAL 199 HA 0.29 0.06 0.78 -0.75 4.13 4.51 1yr1A9 VAL 199 HB 0.19 0.05 -0.05 -0.04 2.12 2.27 1yr1A9 VAL 199 HG13 0.27 0.01 -0.17 -0.04 0.97 1.04 1yr1A9 VAL 199 HG23 -0.04 -0.02 -0.16 -0.04 0.95 0.69 1yr1A9 TYR 200 H 0.30 0.31 0.20 -0.55 8.29 8.55 1yr1A9 TYR 200 HA -0.01 0.23 1.16 -0.75 4.56 5.19 1yr1A9 TYR 200 HB2 0.02 -0.01 0.37 -0.04 3.06 3.40 1yr1A9 TYR 200 HB3 -0.01 0.05 0.11 -0.04 2.98 3.09 1yr1A9 TYR 200 HD2 -0.07 -0.03 -0.18 -0.04 7.15 6.83 1yr1A9 TYR 200 HE2 -0.26 -0.00 -0.06 -0.04 6.85 6.48 1yr1A9 MET 201 H 0.01 0.27 0.05 -0.55 8.47 8.25 1yr1A9 MET 201 HA 0.02 0.27 0.37 -0.75 4.52 4.42 1yr1A9 MET 201 HB2 0.04 0.04 0.02 -0.04 2.15 2.21 1yr1A9 MET 201 HB3 0.16 -0.28 -0.00 -0.04 2.03 1.87 1yr1A9 MET 201 HG2 0.02 -0.02 -0.01 -0.04 2.63 2.57 1yr1A9 MET 201 HG3 -0.03 0.15 0.07 -0.04 2.56 2.70 1yr1A9 MET 201 HE3 -0.18 0.02 -0.04 -0.04 2.10 1.86 1yr1A9 ASN 202 H 0.04 0.29 -0.14 -0.55 8.53 8.17 1yr1A9 ASN 202 HA 0.04 0.14 0.32 -0.75 4.76 4.51 1yr1A9 ASN 202 HB2 0.02 0.06 0.02 -0.04 2.88 2.95 1yr1A9 ASN 202 HB3 0.03 0.10 0.06 -0.04 2.79 2.94 1yr1A9 ASN 202 HD21 0.02 0.15 0.02 -0.04 7.03 7.18 1yr1A9 ASN 202 HD22 0.03 0.00 -0.01 -0.04 7.74 7.72 1yr1A9 ASP 203 H 0.10 -0.03 -0.36 -0.55 8.40 7.56 1yr1A9 ASP 203 HA 0.04 0.17 0.45 -0.75 4.63 4.54 1yr1A9 ASP 203 HB2 0.33 -0.10 -0.02 -0.04 2.71 2.88 1yr1A9 ASP 203 HB3 0.25 0.04 -0.02 -0.04 2.70 2.94 1yr1A9 GLY 204 H 0.03 0.27 -0.51 -0.55 8.43 7.67 1yr1A9 GLY 204 HA2 -0.03 0.07 0.20 -0.51 4.01 3.74 1yr1A9 GLY 204 HA3 -0.16 0.18 0.81 -0.51 4.01 4.33 1yr1A9 TYR 205 H 0.07 -0.10 -0.01 -0.55 8.29 7.70 1yr1A9 TYR 205 HA -0.07 0.25 0.80 -0.75 4.56 4.79 1yr1A9 TYR 205 HB2 -0.07 -0.10 0.00 -0.04 3.06 2.85 1yr1A9 TYR 205 HB3 -0.06 0.01 0.06 -0.04 2.98 2.95 1yr1A9 TYR 205 HD2 -0.02 -0.07 -0.08 -0.04 7.15 6.94 1yr1A9 TYR 205 HE2 0.00 0.01 -0.07 -0.04 6.85 6.75 1yr1A9 GLU 206 H 0.04 0.20 0.14 -0.55 8.60 8.43 1yr1A9 GLU 206 HA -0.36 0.25 1.12 -0.75 4.29 4.55 1yr1A9 GLU 206 HB2 -0.38 0.01 -0.07 -0.04 2.09 1.61 1yr1A9 GLU 206 HB3 -0.16 -0.04 0.14 -0.04 1.99 1.89 1yr1A9 GLU 206 HG2 -0.27 0.09 -0.15 -0.04 2.34 1.97 1yr1A9 GLU 206 HG3 -0.94 0.03 -0.02 -0.04 2.34 1.36 1yr1A9 VAL 207 H -0.13 0.70 0.31 -0.55 8.24 8.57 1yr1A9 VAL 207 HA -0.06 0.18 0.99 -0.75 4.13 4.49 1yr1A9 VAL 207 HB -0.13 -0.02 -0.03 -0.04 2.12 1.90 1yr1A9 VAL 207 HG13 -0.10 0.04 0.06 -0.04 0.97 0.92 1yr1A9 VAL 207 HG23 -0.21 -0.01 -0.17 -0.04 0.95 0.52 1yr1A9 SER 208 H -0.04 0.19 0.23 -0.55 8.46 8.29 1yr1A9 SER 208 HA 0.00 0.19 1.16 -0.75 4.49 5.09 1yr1A9 SER 208 HB2 -0.01 0.04 0.05 -0.04 3.95 3.98 1yr1A9 SER 208 HB3 -0.01 0.01 -0.05 -0.04 3.93 3.83 1yr1A9 ALA 209 H 0.01 0.80 0.43 -0.55 8.40 9.09 1yr1A9 ALA 209 HA -0.09 0.09 0.58 -0.75 4.34 4.18 1yr1A9 ALA 209 HB3 -0.17 0.01 0.03 -0.04 1.41 1.24 1yr1A9 THR 210 H 0.01 0.20 0.09 -0.55 8.28 8.03 1yr1A9 THR 210 HA 0.06 0.41 1.15 -0.75 4.39 5.26 1yr1A9 THR 210 HB 0.05 -0.20 0.05 -0.04 4.32 4.17 1yr1A9 THR 210 HG23 -0.15 0.04 -0.18 -0.04 1.22 0.89 1yr1A9 ILE 211 H 0.10 0.59 0.31 -0.55 8.25 8.70 1yr1A9 ILE 211 HA 0.13 0.12 0.48 -0.75 4.18 4.15 1yr1A9 ILE 211 HB 0.10 -0.04 0.08 -0.04 1.89 1.99 1yr1A9 ILE 211 HG12 0.13 0.01 -0.02 -0.04 1.49 1.57 1yr1A9 ILE 211 HG13 0.06 0.09 0.11 -0.04 1.21 1.43 1yr1A9 ILE 211 HG23 0.05 0.04 -0.13 -0.04 0.93 0.85 1yr1A9 ILE 211 HD13 0.18 0.02 0.01 -0.04 0.88 1.05 1yr1A9 ARG 212 H 0.09 0.02 -0.18 -0.55 8.46 7.84 1yr1A9 ARG 212 HA 0.06 0.21 0.57 -0.75 4.34 4.44 1yr1A9 ARG 212 HB2 0.06 0.08 0.04 -0.04 1.90 2.04 1yr1A9 ARG 212 HB3 0.07 0.00 0.06 -0.04 1.80 1.89 1yr1A9 ARG 212 HG2 0.07 -0.22 0.01 -0.04 1.67 1.48 1yr1A9 ARG 212 HG3 0.07 0.08 -0.13 -0.04 1.67 1.65 1yr1A9 ARG 212 HD2 0.10 -0.03 0.01 -0.04 3.22 3.27 1yr1A9 ARG 212 HD3 0.13 -0.02 -0.01 -0.04 3.22 3.29 1yr1A9 GLN 213 H 0.08 0.03 -0.34 -0.55 8.47 7.69 1yr1A9 GLN 213 HA 0.06 0.25 0.82 -0.75 4.36 4.74 1yr1A9 GLN 213 HB2 0.01 -0.01 0.09 -0.04 2.15 2.19 1yr1A9 GLN 213 HB3 0.02 0.01 0.16 -0.04 2.02 2.17 1yr1A9 GLN 213 HG2 0.04 0.18 -0.51 -0.04 2.40 2.07 1yr1A9 GLN 213 HG3 0.04 -0.05 -0.16 -0.04 2.39 2.18 1yr1A9 GLN 213 HE21 0.05 -0.03 -0.06 -0.04 6.97 6.89 1yr1A9 GLN 213 HE22 0.03 0.04 -0.03 -0.04 7.69 7.70 1yr1A9 PHE 214 H 0.20 0.25 -0.21 -0.55 8.34 8.03 1yr1A9 PHE 214 HA 0.01 -0.03 0.51 -0.75 4.62 4.35 1yr1A9 PHE 214 HB2 0.02 0.12 0.17 -0.04 3.15 3.42 1yr1A9 PHE 214 HB3 0.01 -0.02 0.10 -0.04 3.06 3.11 1yr1A9 PHE 214 HD2 0.02 -0.02 -0.29 -0.04 7.28 6.95 1yr1A9 PHE 214 HE2 0.03 0.02 -0.17 -0.04 7.38 7.22 1yr1A9 PHE 214 HZ 0.03 0.05 -0.14 -0.04 7.32 7.22 1yr1A9 ALA 215 H 0.20 0.16 -0.09 -0.55 8.40 8.13 1yr1A9 ALA 215 HA 0.10 0.12 0.35 -0.75 4.34 4.16 1yr1A9 ALA 215 HB3 0.09 0.06 0.06 -0.04 1.41 1.58 1yr1A9 ASP 216 H 0.05 -0.01 -0.48 -0.55 8.40 7.41 1yr1A9 ASP 216 HA 0.04 0.11 0.42 -0.75 4.63 4.44 1yr1A9 ASP 216 HB2 0.04 -0.02 0.09 -0.04 2.71 2.77 1yr1A9 ASP 216 HB3 0.02 0.08 0.11 -0.04 2.70 2.87 1yr1A9 LYS 217 H -0.03 0.70 -0.02 -0.55 8.42 8.51 1yr1A9 LYS 217 HA -0.04 0.02 0.42 -0.75 4.32 3.97 1yr1A9 LYS 217 HB2 -0.22 0.10 0.33 -0.04 1.87 2.04 1yr1A9 LYS 217 HB3 -0.16 0.07 0.09 -0.04 1.79 1.74 1yr1A9 LYS 217 HG2 -0.06 0.09 0.15 -0.04 1.46 1.59 1yr1A9 LYS 217 HG3 -0.09 -0.42 0.21 -0.04 1.46 1.12 1yr1A9 LYS 217 HD2 -0.10 -0.06 0.06 -0.04 1.69 1.54 1yr1A9 LYS 217 HD3 -0.08 0.13 0.16 -0.04 1.68 1.85 1yr1A9 LYS 217 HE2 -0.07 0.04 0.05 -0.04 2.99 2.97 1yr1A9 LYS 217 HE3 -0.06 -0.04 0.01 -0.04 2.99 2.86 1yr1A9 LEU 218 H -0.19 0.57 -0.09 -0.55 8.37 8.11 1yr1A9 LEU 218 HA -0.05 0.05 0.50 -0.75 4.35 4.10 1yr1A9 LEU 218 HB2 -0.15 0.08 0.03 -0.04 1.64 1.56 1yr1A9 LEU 218 HB3 -0.08 -0.03 -0.02 -0.04 1.64 1.47 1yr1A9 LEU 218 HG -0.26 0.06 -0.13 -0.04 1.64 1.27 1yr1A9 LEU 218 HD13 -0.24 -0.01 -0.06 -0.04 0.93 0.58 1yr1A9 LEU 218 HD23 -0.95 -0.02 -0.06 -0.04 0.89 -0.18 1yr1A9 SER 219 H 0.00 0.28 -0.45 -0.55 8.46 7.74 1yr1A9 SER 219 HA 0.02 -0.02 0.43 -0.75 4.49 4.18 1yr1A9 SER 219 HB2 0.04 0.01 0.33 -0.04 3.95 4.28 1yr1A9 SER 219 HB3 0.02 -0.08 0.02 -0.04 3.93 3.85 1yr1A9 HIS 220 H 0.13 0.40 -0.43 -0.55 8.41 7.96 1yr1A9 HIS 220 HA -0.01 0.05 0.49 -0.75 4.63 4.40 1yr1A9 HIS 220 HB2 -0.01 0.10 0.13 -0.04 3.26 3.45 1yr1A9 HIS 220 HB3 -0.01 0.01 0.07 -0.04 3.20 3.24 1yr1A9 HIS 220 HD2 -0.08 -0.03 0.14 -0.04 6.97 6.96 1yr1A9 HIS 220 HE1 -0.02 -0.03 0.02 -0.04 7.75 7.67 1yr1A9 TYR 221 H 0.14 0.49 -0.73 -0.55 8.29 7.65 1yr1A9 TYR 221 HA -0.01 0.18 0.95 -0.75 4.56 4.93 1yr1A9 TYR 221 HB2 -0.03 0.15 0.18 -0.04 3.06 3.32 1yr1A9 TYR 221 HB3 -0.03 -0.25 0.24 -0.04 2.98 2.90 1yr1A9 TYR 221 HD2 -0.04 -0.12 0.01 -0.04 7.15 6.96 1yr1A9 TYR 221 HE2 -0.09 0.00 0.02 -0.04 6.85 6.74 1yr1A9 PRO 222 HA -0.01 0.13 0.39 -0.51 4.44 4.43 1yr1A9 PRO 222 HB2 -0.04 0.03 -0.02 -0.04 2.28 2.21 1yr1A9 PRO 222 HB3 -0.06 0.07 0.08 -0.04 2.02 2.07 1yr1A9 PRO 222 HG2 -0.11 -0.02 0.08 -0.04 2.03 1.94 1yr1A9 PRO 222 HG3 -0.11 0.08 0.08 -0.04 2.03 2.04 1yr1A9 PRO 222 HD2 -0.31 0.05 0.32 -0.04 3.68 3.70 1yr1A9 PRO 222 HD3 -0.13 0.35 0.08 -0.04 3.65 3.90 1yr1A9 ALA 223 H 0.06 0.13 -0.22 -0.55 8.40 7.82 1yr1A9 ALA 223 HA 0.04 0.14 0.47 -0.75 4.34 4.24 1yr1A9 ALA 223 HB3 0.12 0.02 0.05 -0.04 1.41 1.57 1yr1A9 ILE 224 H 0.25 0.09 -0.13 -0.55 8.25 7.91 1yr1A9 ILE 224 HA 0.03 0.10 0.45 -0.75 4.18 4.01 1yr1A9 ILE 224 HB 0.04 0.10 0.17 -0.04 1.89 2.16 1yr1A9 ILE 224 HG12 -0.17 0.01 0.07 -0.04 1.49 1.36 1yr1A9 ILE 224 HG13 -0.05 -0.15 0.10 -0.04 1.21 1.07 1yr1A9 ILE 224 HG23 -0.02 0.01 0.08 -0.04 0.93 0.95 1yr1A9 ILE 224 HD13 -0.47 0.04 0.06 -0.04 0.88 0.47 1yr1A9 ALA 225 H 0.07 0.52 -0.03 -0.55 8.40 8.41 1yr1A9 ALA 225 HA 0.02 -0.03 0.34 -0.75 4.34 3.92 1yr1A9 ALA 225 HB3 0.02 0.08 0.09 -0.04 1.41 1.56 1yr1A9 ALA 226 H 0.03 0.22 -0.88 -0.55 8.40 7.22 1yr1A9 ALA 226 HA 0.01 -0.03 0.38 -0.75 4.34 3.94 1yr1A9 ALA 226 HB3 0.02 0.04 0.15 -0.04 1.41 1.57 1yr1A9 ALA 227 H 0.02 0.68 -0.45 -0.55 8.40 8.11 1yr1A9 ALA 227 HA 0.02 0.01 0.33 -0.75 4.34 3.95 1yr1A9 ALA 227 HB3 0.02 -0.01 0.02 -0.04 1.41 1.40 1yr1A9 LEU 228 H 0.02 0.66 -0.42 -0.55 8.37 8.08 1yr1A9 LEU 228 HA 0.01 0.05 0.56 -0.75 4.35 4.22 1yr1A9 LEU 228 HB2 0.01 0.08 0.08 -0.04 1.64 1.77 1yr1A9 LEU 228 HB3 0.01 -0.05 0.10 -0.04 1.64 1.66 1yr1A9 LEU 228 HG 0.02 0.04 0.08 -0.04 1.64 1.74 1yr1A9 LEU 228 HD13 0.01 -0.00 0.09 -0.04 0.93 1.00 1yr1A9 LEU 228 HD23 0.02 -0.05 0.02 -0.04 0.89 0.83 1yr1A9 ASP 229 H 0.01 0.30 -0.05 -0.55 8.40 8.11 1yr1A9 ASP 229 HA 0.00 0.05 0.62 -0.75 4.63 4.56 1yr1A9 ASP 229 HB2 0.01 0.06 0.21 -0.04 2.71 2.94 1yr1A9 ASP 229 HB3 0.00 -0.00 0.03 -0.04 2.70 2.69 1yr1A9 ARG 230 H 0.01 0.65 -0.03 -0.55 8.46 8.54 1yr1A9 ARG 230 HA 0.01 0.05 0.35 -0.75 4.34 4.00 1yr1A9 ARG 230 HB2 0.01 0.01 -0.00 -0.04 1.90 1.87 1yr1A9 ARG 230 HB3 0.01 0.07 -0.05 -0.04 1.80 1.79 1yr1A9 ARG 230 HG2 0.01 -0.03 -0.04 -0.04 1.67 1.57 1yr1A9 ARG 230 HG3 0.01 0.04 0.06 -0.04 1.67 1.73 1yr1A9 ARG 230 HD2 0.01 -0.01 -0.04 -0.04 3.22 3.14 1yr1A9 ARG 230 HD3 0.01 -0.04 -0.03 -0.04 3.22 3.12 1yr1A9 ASN 231 H 0.01 0.14 -0.66 -0.55 8.53 7.48 1yr1A9 ASN 231 HA 0.01 -0.00 0.31 -0.75 4.76 4.32 1yr1A9 ASN 231 HB2 0.01 0.22 0.10 -0.04 2.88 3.17 1yr1A9 ASN 231 HB3 0.01 -0.08 -0.04 -0.04 2.79 2.63 1yr1A9 ASN 231 HD21 0.01 0.07 0.23 -0.04 7.03 7.30 1yr1A9 ASN 231 HD22 0.01 -0.10 0.05 -0.04 7.74 7.66 1yr1A9 VAL 232 H 0.00 0.19 -0.21 -0.55 8.24 7.67 1yr1A9 VAL 232 HA 0.00 -0.09 0.43 -0.75 4.13 3.72 1yr1A9 VAL 232 HB 0.00 -0.06 -0.01 -0.04 2.12 2.01 1yr1A9 VAL 232 HG13 0.00 -0.02 0.05 -0.04 0.97 0.96 1yr1A9 VAL 232 HG23 0.00 0.01 0.13 -0.04 0.95 1.06 1yr1A9 LYS 233 H 0.00 0.02 0.13 -0.55 8.42 8.02 1yr1A9 LYS 233 HA 0.00 0.09 0.30 -0.75 4.32 3.96 1yr1A9 LYS 233 HB2 0.00 0.30 -0.49 -0.04 1.87 1.64 1yr1A9 LYS 233 HB3 0.00 -0.06 0.02 -0.04 1.79 1.71 1yr1A9 LYS 233 HG2 0.00 -0.10 0.06 -0.04 1.46 1.38 1yr1A9 LYS 233 HG3 0.00 0.07 0.09 -0.04 1.46 1.59 1yr1A9 LYS 233 HD2 0.00 -0.04 0.01 -0.04 1.69 1.62 1yr1A9 LYS 233 HD3 0.00 0.09 -0.02 -0.04 1.68 1.71 1yr1A9 LYS 233 HE2 0.00 -0.04 0.02 -0.04 2.99 2.93 1yr1A9 LYS 233 HE3 0.00 -0.04 0.01 -0.04 2.99 2.92