============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TYR 4 0.840 8.066 -7.842 2.603 -99.200 -91.000 HIS 16 0.900 -17.236 8.371 -5.561 -99.200 -91.000 PHE 17 1.000 -14.449 0.524 -6.707 -99.200 -91.000 TYR 21 0.840 -25.216 -4.721 -4.668 -99.200 -91.000 TYR 25 0.840 -19.146 -7.558 -2.595 -99.200 -91.000 TYR 26 0.840 -14.140 0.245 -0.237 -99.200 -91.000 HIS 31 0.900 -14.203 0.859 10.456 -99.200 -91.000 TYR 33 0.840 -11.609 -4.977 1.284 -99.200 -91.000 TYR 38 0.840 3.117 -5.690 6.000 -99.200 -91.000 TYR 39 0.840 5.759 2.901 4.212 -99.200 -91.000 TYR 45 0.840 11.125 1.122 -4.849 -99.200 -91.000 PHE 51 1.000 7.587 3.170 -2.284 -99.200 -91.000 HIS 53 0.900 2.355 -2.718 -10.268 -99.200 -91.000 HIS 63 0.900 -7.098 -7.761 4.579 -99.200 -91.000 PHE 74 1.000 -10.253 -10.524 0.492 -99.200 -91.000 TYR 94 0.840 6.541 7.729 -2.874 -99.200 -91.000 TYR 101 0.840 14.619 11.782 1.695 -99.200 -91.000 TYR 102 0.840 11.202 20.587 -0.525 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qm1A7 LEU 125 H 0.06 0.09 0.07 -0.55 8.37 8.04 1qm1A7 LEU 125 HA 0.19 -0.05 0.11 -0.75 4.35 3.85 1qm1A7 LEU 125 HB2 0.03 0.03 0.04 -0.04 1.64 1.70 1qm1A7 LEU 125 HB3 0.08 -0.04 0.07 -0.04 1.64 1.70 1qm1A7 LEU 125 HG -0.10 0.01 0.02 -0.04 1.64 1.53 1qm1A7 LEU 125 HD13 -0.08 0.01 0.01 -0.04 0.93 0.83 1qm1A7 LEU 125 HD23 0.05 -0.00 0.01 -0.04 0.89 0.90 1qm1A7 GLY 126 H 0.17 0.17 0.07 -0.55 8.43 8.30 1qm1A7 GLY 126 HA2 0.08 0.15 0.56 -0.51 4.01 4.29 1qm1A7 GLY 126 HA3 0.10 0.07 0.38 -0.51 4.01 4.05 1qm1A7 GLY 127 H 0.23 0.10 -0.52 -0.55 8.43 7.69 1qm1A7 GLY 127 HA2 -0.03 0.01 0.30 -0.51 4.01 3.78 1qm1A7 GLY 127 HA3 -0.01 0.17 0.71 -0.51 4.01 4.37 1qm1A7 TYR 128 H 0.14 0.30 -0.41 -0.55 8.29 7.77 1qm1A7 TYR 128 HA -0.05 0.16 0.68 -0.75 4.56 4.60 1qm1A7 TYR 128 HB2 0.15 -0.13 -0.02 -0.04 3.06 3.01 1qm1A7 TYR 128 HB3 0.03 0.09 -0.08 -0.04 2.98 2.98 1qm1A7 TYR 128 HD2 0.12 -0.12 -0.19 -0.04 7.15 6.92 1qm1A7 TYR 128 HE2 0.07 -0.01 -0.07 -0.04 6.85 6.80 1qm1A7 MET 129 H -0.11 0.44 0.26 -0.55 8.47 8.52 1qm1A7 MET 129 HA -0.16 0.16 0.79 -0.75 4.52 4.56 1qm1A7 MET 129 HB2 -0.10 0.02 0.02 -0.04 2.15 2.05 1qm1A7 MET 129 HB3 -0.10 -0.01 -0.14 -0.04 2.03 1.74 1qm1A7 MET 129 HG2 -0.20 -0.01 -0.07 -0.04 2.63 2.31 1qm1A7 MET 129 HG3 -0.23 0.15 0.04 -0.04 2.56 2.48 1qm1A7 MET 129 HE3 -0.05 -0.00 -0.28 -0.04 2.10 1.73 1qm1A7 LEU 130 H -0.12 0.26 0.11 -0.55 8.37 8.08 1qm1A7 LEU 130 HA 0.01 0.13 0.78 -0.75 4.35 4.52 1qm1A7 LEU 130 HB2 -0.26 -0.03 -0.13 -0.04 1.64 1.19 1qm1A7 LEU 130 HB3 -0.01 -0.03 0.10 -0.04 1.64 1.66 1qm1A7 LEU 130 HG 0.08 0.28 -0.22 -0.04 1.64 1.75 1qm1A7 LEU 130 HD13 0.19 0.01 -0.34 -0.04 0.93 0.74 1qm1A7 LEU 130 HD23 0.17 -0.02 -0.11 -0.04 0.89 0.89 1qm1A7 GLY 131 H 0.28 0.20 0.06 -0.55 8.43 8.43 1qm1A7 GLY 131 HA2 0.28 -0.00 0.35 -0.51 4.01 4.12 1qm1A7 GLY 131 HA3 0.10 0.10 0.63 -0.51 4.01 4.33 1qm1A7 SER 132 H 0.08 0.05 0.12 -0.55 8.46 8.16 1qm1A7 SER 132 HA 0.03 0.05 0.25 -0.75 4.49 4.07 1qm1A7 SER 132 HB2 0.01 0.04 0.02 -0.04 3.95 3.97 1qm1A7 SER 132 HB3 0.02 0.02 0.17 -0.04 3.93 4.09 1qm1A7 ALA 133 H 0.01 0.10 0.21 -0.55 8.40 8.17 1qm1A7 ALA 133 HA -0.00 0.24 0.89 -0.75 4.34 4.71 1qm1A7 ALA 133 HB3 0.00 0.01 0.04 -0.04 1.41 1.43 1qm1A7 MET 134 H -0.02 0.48 0.27 -0.55 8.47 8.66 1qm1A7 MET 134 HA -0.01 0.08 0.76 -0.75 4.52 4.59 1qm1A7 MET 134 HB2 -0.02 -0.05 0.09 -0.04 2.15 2.13 1qm1A7 MET 134 HB3 -0.02 -0.00 -0.24 -0.04 2.03 1.73 1qm1A7 MET 134 HG2 -0.02 0.04 -0.01 -0.04 2.63 2.59 1qm1A7 MET 134 HG3 -0.02 0.21 -0.20 -0.04 2.56 2.51 1qm1A7 MET 134 HE3 -0.05 0.05 -0.07 -0.04 2.10 1.99 1qm1A7 SER 135 H -0.01 0.09 0.13 -0.55 8.46 8.12 1qm1A7 SER 135 HA -0.03 0.06 0.65 -0.75 4.49 4.41 1qm1A7 SER 135 HB2 0.01 0.15 -0.00 -0.04 3.95 4.06 1qm1A7 SER 135 HB3 -0.00 -0.02 0.12 -0.04 3.93 3.98 1qm1A7 ARG 136 H -0.01 0.08 0.12 -0.55 8.46 8.10 1qm1A7 ARG 136 HA 0.05 0.14 0.50 -0.75 4.34 4.27 1qm1A7 ARG 136 HB2 0.06 -0.03 0.06 -0.04 1.90 1.96 1qm1A7 ARG 136 HB3 0.17 -0.07 0.05 -0.04 1.80 1.91 1qm1A7 ARG 136 HG2 0.04 0.03 0.02 -0.04 1.67 1.72 1qm1A7 ARG 136 HG3 -0.01 0.09 0.04 -0.04 1.67 1.75 1qm1A7 ARG 136 HD2 -0.01 -0.04 0.01 -0.04 3.22 3.14 1qm1A7 ARG 136 HD3 -0.11 0.06 -0.08 -0.04 3.22 3.05 1qm1A7 PRO 137 HB2 -0.00 -0.01 -0.05 -0.04 2.28 2.18 1qm1A7 PRO 137 HB3 -0.01 0.04 0.04 -0.04 2.02 2.05 1qm1A7 PRO 137 HG2 0.02 -0.11 0.10 -0.04 2.03 2.00 1qm1A7 PRO 137 HG3 -0.02 0.19 0.16 -0.04 2.03 2.32 1qm1A7 PRO 137 HD2 0.09 0.05 0.23 -0.04 3.68 4.01 1qm1A7 PRO 137 HD3 0.02 0.26 0.18 -0.04 3.65 4.07 1qm1A7 PRO 137 HA 0.02 0.14 0.36 -0.51 4.44 4.45 1qm1A7 ILE 138 H 0.14 0.05 -0.23 -0.55 8.25 7.66 1qm1A7 ILE 138 HA 0.22 -0.01 0.26 -0.75 4.18 3.89 1qm1A7 ILE 138 HB 0.11 0.14 0.11 -0.04 1.89 2.21 1qm1A7 ILE 138 HG12 0.09 0.17 -0.36 -0.04 1.49 1.35 1qm1A7 ILE 138 HG13 0.09 -0.01 -0.08 -0.04 1.21 1.17 1qm1A7 ILE 138 HG23 0.18 -0.02 -0.05 -0.04 0.93 1.00 1qm1A7 ILE 138 HD13 0.15 -0.02 -0.05 -0.04 0.88 0.93 1qm1A7 ILE 139 H 0.08 0.07 0.02 -0.55 8.25 7.87 1qm1A7 ILE 139 HA 0.03 0.13 0.61 -0.75 4.18 4.20 1qm1A7 ILE 139 HB -0.16 -0.02 0.02 -0.04 1.89 1.69 1qm1A7 ILE 139 HG12 -0.06 0.07 -0.12 -0.04 1.49 1.34 1qm1A7 ILE 139 HG13 -0.03 -0.12 -0.16 -0.04 1.21 0.87 1qm1A7 ILE 139 HG23 -0.30 0.05 -0.05 -0.04 0.93 0.59 1qm1A7 ILE 139 HD13 -0.11 -0.02 -0.19 -0.04 0.88 0.52 1qm1A7 HIS 140 H 0.11 0.14 0.14 -0.55 8.41 8.26 1qm1A7 HIS 140 HA 0.08 0.08 0.54 -0.75 4.63 4.58 1qm1A7 HIS 140 HB2 -0.06 0.06 0.07 -0.04 3.26 3.29 1qm1A7 HIS 140 HB3 -0.00 -0.14 0.03 -0.04 3.20 3.05 1qm1A7 HIS 140 HD2 0.02 -0.04 -0.01 -0.04 6.97 6.90 1qm1A7 HIS 140 HE1 0.04 0.07 -0.06 -0.04 7.75 7.76 1qm1A7 PHE 141 H 0.14 -0.05 0.16 -0.55 8.34 8.03 1qm1A7 PHE 141 HA -0.00 0.26 0.75 -0.75 4.62 4.87 1qm1A7 PHE 141 HB2 -0.02 -0.07 -0.05 -0.04 3.15 2.97 1qm1A7 PHE 141 HB3 -0.02 -0.02 0.02 -0.04 3.06 3.00 1qm1A7 PHE 141 HD2 -0.06 -0.01 -0.10 -0.04 7.28 7.06 1qm1A7 PHE 141 HE2 -0.26 0.04 -0.06 -0.04 7.38 7.06 1qm1A7 PHE 141 HZ -0.26 0.14 0.10 -0.04 7.32 7.26 1qm1A7 GLY 142 H 0.11 -0.03 0.08 -0.55 8.43 8.05 1qm1A7 GLY 142 HA2 0.07 0.21 0.44 -0.51 4.01 4.22 1qm1A7 GLY 142 HA3 0.08 0.05 0.28 -0.51 4.01 3.91 1qm1A7 SER 143 H 0.12 0.12 -0.42 -0.55 8.46 7.73 1qm1A7 SER 143 HA 0.08 0.20 0.74 -0.75 4.49 4.76 1qm1A7 SER 143 HB2 0.09 -0.14 0.14 -0.04 3.95 4.01 1qm1A7 SER 143 HB3 0.12 0.02 0.11 -0.04 3.93 4.14 1qm1A7 ASP 144 H 0.07 0.31 0.08 -0.55 8.40 8.32 1qm1A7 ASP 144 HA 0.04 0.06 0.44 -0.75 4.63 4.42 1qm1A7 ASP 144 HB2 0.04 0.04 0.10 -0.04 2.71 2.86 1qm1A7 ASP 144 HB3 0.07 0.06 0.05 -0.04 2.70 2.84 1qm1A7 TYR 145 H 0.18 0.06 -0.30 -0.55 8.29 7.68 1qm1A7 TYR 145 HA 0.04 0.16 0.56 -0.75 4.56 4.56 1qm1A7 TYR 145 HB2 0.03 0.03 0.07 -0.04 3.06 3.15 1qm1A7 TYR 145 HB3 0.03 -0.02 0.03 -0.04 2.98 2.99 1qm1A7 TYR 145 HD2 0.04 -0.01 -0.04 -0.04 7.15 7.10 1qm1A7 TYR 145 HE2 0.06 0.03 -0.03 -0.04 6.85 6.87 1qm1A7 GLU 146 H 0.09 0.10 -0.14 -0.55 8.60 8.10 1qm1A7 GLU 146 HA -0.14 0.08 0.46 -0.75 4.29 3.94 1qm1A7 GLU 146 HB2 0.03 -0.01 0.10 -0.04 2.09 2.16 1qm1A7 GLU 146 HB3 -0.21 0.05 -0.03 -0.04 1.99 1.77 1qm1A7 GLU 146 HG2 -0.06 0.02 0.02 -0.04 2.34 2.28 1qm1A7 GLU 146 HG3 0.06 -0.08 0.04 -0.04 2.34 2.33 1qm1A7 ASP 147 H 0.03 0.53 -0.12 -0.55 8.40 8.29 1qm1A7 ASP 147 HA 0.08 0.08 0.34 -0.75 4.63 4.38 1qm1A7 ASP 147 HB2 0.08 -0.10 0.07 -0.04 2.71 2.72 1qm1A7 ASP 147 HB3 0.03 0.12 0.11 -0.04 2.70 2.92 1qm1A7 ARG 148 H -0.01 0.37 -0.35 -0.55 8.46 7.93 1qm1A7 ARG 148 HA -0.02 0.01 0.51 -0.75 4.34 4.09 1qm1A7 ARG 148 HB2 -0.07 0.05 0.25 -0.04 1.90 2.09 1qm1A7 ARG 148 HB3 -0.08 -0.03 -0.00 -0.04 1.80 1.65 1qm1A7 ARG 148 HG2 -0.00 -0.02 0.03 -0.04 1.67 1.64 1qm1A7 ARG 148 HG3 0.02 -0.01 0.05 -0.04 1.67 1.69 1qm1A7 ARG 148 HD2 0.11 -0.04 -0.19 -0.04 3.22 3.05 1qm1A7 ARG 148 HD3 0.08 -0.01 -0.03 -0.04 3.22 3.22 1qm1A7 TYR 149 H -0.10 0.50 -0.17 -0.55 8.29 7.98 1qm1A7 TYR 149 HA -0.21 0.02 0.21 -0.75 4.56 3.83 1qm1A7 TYR 149 HB2 -0.36 0.05 0.16 -0.04 3.06 2.86 1qm1A7 TYR 149 HB3 -0.18 0.06 0.15 -0.04 2.98 2.97 1qm1A7 TYR 149 HD2 -0.15 0.01 -0.19 -0.04 7.15 6.78 1qm1A7 TYR 149 HE2 0.00 -0.00 -0.04 -0.04 6.85 6.77 1qm1A7 TYR 150 H 0.20 0.34 -0.16 -0.55 8.29 8.12 1qm1A7 TYR 150 HA 0.20 0.07 0.47 -0.75 4.56 4.54 1qm1A7 TYR 150 HB2 0.20 -0.02 0.01 -0.04 3.06 3.21 1qm1A7 TYR 150 HB3 -0.10 0.05 0.08 -0.04 2.98 2.97 1qm1A7 TYR 150 HD2 0.06 0.09 -0.02 -0.04 7.15 7.23 1qm1A7 TYR 150 HE2 0.06 0.01 -0.02 -0.04 6.85 6.86 1qm1A7 ARG 151 H -0.04 0.29 -0.26 -0.55 8.46 7.90 1qm1A7 ARG 151 HA -0.52 -0.03 0.40 -0.75 4.34 3.43 1qm1A7 ARG 151 HB2 -0.05 0.16 0.29 -0.04 1.90 2.26 1qm1A7 ARG 151 HB3 -0.09 0.01 0.03 -0.04 1.80 1.71 1qm1A7 ARG 151 HG2 -0.03 -0.03 -0.01 -0.04 1.67 1.56 1qm1A7 ARG 151 HG3 -0.09 -0.04 0.05 -0.04 1.67 1.55 1qm1A7 ARG 151 HD2 0.05 -0.03 -0.02 -0.04 3.22 3.17 1qm1A7 ARG 151 HD3 0.05 -0.02 0.03 -0.04 3.22 3.23 1qm1A7 GLU 152 H -0.15 0.61 -0.24 -0.55 8.60 8.27 1qm1A7 GLU 152 HA -0.11 0.01 0.31 -0.75 4.29 3.74 1qm1A7 GLU 152 HB2 -0.22 0.16 0.08 -0.04 2.09 2.06 1qm1A7 GLU 152 HB3 -0.15 -0.04 0.08 -0.04 1.99 1.84 1qm1A7 GLU 152 HG2 -0.10 -0.06 -0.00 -0.04 2.34 2.14 1qm1A7 GLU 152 HG3 -0.15 0.09 -0.09 -0.04 2.34 2.14 1qm1A7 ASN 153 H -0.17 0.40 -0.44 -0.55 8.53 7.77 1qm1A7 ASN 153 HA -0.11 0.11 0.81 -0.75 4.76 4.81 1qm1A7 ASN 153 HB2 -0.27 -0.06 0.17 -0.04 2.88 2.68 1qm1A7 ASN 153 HB3 -0.16 0.03 -0.02 -0.04 2.79 2.59 1qm1A7 ASN 153 HD21 -0.22 -0.05 -0.05 -0.04 7.03 6.67 1qm1A7 ASN 153 HD22 -0.13 0.05 0.02 -0.04 7.74 7.64 1qm1A7 MET 154 H -0.14 0.50 -0.09 -0.55 8.47 8.20 1qm1A7 MET 154 HA 0.10 0.03 0.16 -0.75 4.52 4.06 1qm1A7 MET 154 HB2 -0.26 -0.08 0.06 -0.04 2.15 1.83 1qm1A7 MET 154 HB3 -0.65 0.04 0.06 -0.04 2.03 1.44 1qm1A7 MET 154 HG2 -0.01 0.06 0.10 -0.04 2.63 2.74 1qm1A7 MET 154 HG3 0.01 -0.03 -0.20 -0.04 2.56 2.29 1qm1A7 MET 154 HE3 -0.15 -0.03 -0.00 -0.04 2.10 1.88 1qm1A7 HIS 155 H 0.09 0.06 -0.39 -0.55 8.41 7.63 1qm1A7 HIS 155 HA 0.00 0.13 0.68 -0.75 4.63 4.69 1qm1A7 HIS 155 HB2 -0.04 -0.02 0.07 -0.04 3.26 3.24 1qm1A7 HIS 155 HB3 -0.01 0.04 -0.05 -0.04 3.20 3.14 1qm1A7 HIS 155 HD2 -0.04 -0.03 -0.05 -0.04 6.97 6.81 1qm1A7 HIS 155 HE1 -0.00 -0.01 0.00 -0.04 7.75 7.70 1qm1A7 ARG 156 H 0.05 0.05 -0.10 -0.55 8.46 7.91 1qm1A7 ARG 156 HA 0.08 0.10 0.60 -0.75 4.34 4.37 1qm1A7 ARG 156 HB2 0.10 0.00 0.10 -0.04 1.90 2.06 1qm1A7 ARG 156 HB3 0.04 -0.05 0.09 -0.04 1.80 1.84 1qm1A7 ARG 156 HG2 -0.05 -0.07 0.11 -0.04 1.67 1.61 1qm1A7 ARG 156 HG3 -0.07 0.15 -0.01 -0.04 1.67 1.70 1qm1A7 ARG 156 HD2 0.01 -0.01 0.01 -0.04 3.22 3.18 1qm1A7 ARG 156 HD3 -0.04 -0.04 -0.00 -0.04 3.22 3.10 1qm1A7 TYR 157 H 0.10 0.19 -0.25 -0.55 8.29 7.77 1qm1A7 TYR 157 HA -0.04 0.03 0.35 -0.75 4.56 4.15 1qm1A7 TYR 157 HB2 0.02 0.04 0.03 -0.04 3.06 3.11 1qm1A7 TYR 157 HB3 0.00 -0.01 -0.06 -0.04 2.98 2.87 1qm1A7 TYR 157 HD2 0.14 0.04 -0.06 -0.04 7.15 7.22 1qm1A7 TYR 157 HE2 -0.24 -0.07 -0.04 -0.04 6.85 6.47 1qm1A7 PRO 158 HB2 -0.06 0.09 0.18 -0.04 2.28 2.45 1qm1A7 PRO 158 HB3 -0.17 0.04 0.12 -0.04 2.02 1.96 1qm1A7 PRO 158 HG2 -0.13 -0.01 0.05 -0.04 2.03 1.91 1qm1A7 PRO 158 HG3 -0.09 -0.02 0.03 -0.04 2.03 1.91 1qm1A7 PRO 158 HD2 -0.20 0.04 0.08 -0.04 3.68 3.57 1qm1A7 PRO 158 HD3 -0.10 0.10 0.15 -0.04 3.65 3.76 1qm1A7 PRO 158 HA -0.20 0.15 0.44 -0.51 4.44 4.32 1qm1A7 ASN 159 H -0.04 0.74 0.13 -0.55 8.53 8.82 1qm1A7 ASN 159 HA -0.02 -0.00 0.33 -0.75 4.76 4.31 1qm1A7 ASN 159 HB2 -0.05 -0.01 0.17 -0.04 2.88 2.95 1qm1A7 ASN 159 HB3 -0.04 0.14 0.08 -0.04 2.79 2.93 1qm1A7 ASN 159 HD21 -0.02 -0.07 -0.03 -0.04 7.03 6.87 1qm1A7 ASN 159 HD22 -0.00 -0.05 -0.09 -0.04 7.74 7.56 1qm1A7 GLN 160 H -0.01 0.26 -0.97 -0.55 8.47 7.21 1qm1A7 GLN 160 HA 0.01 0.12 0.51 -0.75 4.36 4.24 1qm1A7 GLN 160 HB2 0.05 -0.06 -0.12 -0.04 2.15 1.97 1qm1A7 GLN 160 HB3 0.09 0.00 -0.15 -0.04 2.02 1.93 1qm1A7 GLN 160 HG2 0.03 0.28 -0.08 -0.04 2.40 2.59 1qm1A7 GLN 160 HG3 0.02 0.02 -0.07 -0.04 2.39 2.32 1qm1A7 GLN 160 HE21 0.05 0.66 -0.07 -0.04 6.97 7.57 1qm1A7 GLN 160 HE22 0.05 -0.10 -0.13 -0.04 7.69 7.47 1qm1A7 VAL 161 H 0.03 0.27 0.06 -0.55 8.24 8.04 1qm1A7 VAL 161 HA 0.10 0.13 0.85 -0.75 4.13 4.46 1qm1A7 VAL 161 HB 0.03 0.01 -0.07 -0.04 2.12 2.05 1qm1A7 VAL 161 HG13 -0.02 0.04 -0.29 -0.04 0.97 0.66 1qm1A7 VAL 161 HG23 -0.12 0.01 -0.19 -0.04 0.95 0.61 1qm1A7 TYR 162 H 0.29 0.12 0.19 -0.55 8.29 8.34 1qm1A7 TYR 162 HA 0.20 0.21 0.71 -0.75 4.56 4.93 1qm1A7 TYR 162 HB2 0.07 -0.06 0.08 -0.04 3.06 3.11 1qm1A7 TYR 162 HB3 0.15 -0.01 -0.06 -0.04 2.98 3.02 1qm1A7 TYR 162 HD2 0.02 -0.04 -0.12 -0.04 7.15 6.96 1qm1A7 TYR 162 HE2 0.01 -0.03 -0.11 -0.04 6.85 6.68 1qm1A7 TYR 163 H 0.23 0.57 0.34 -0.55 8.29 8.88 1qm1A7 TYR 163 HA 0.08 0.06 0.49 -0.75 4.56 4.44 1qm1A7 TYR 163 HB2 0.31 -0.06 0.15 -0.04 3.06 3.42 1qm1A7 TYR 163 HB3 0.19 0.05 -0.24 -0.04 2.98 2.94 1qm1A7 TYR 163 HD2 0.13 0.01 -0.03 -0.04 7.15 7.22 1qm1A7 TYR 163 HE2 -0.00 -0.09 -0.02 -0.04 6.85 6.69 1qm1A7 ARG 164 H 0.09 0.30 0.18 -0.55 8.46 8.48 1qm1A7 ARG 164 HA -0.24 0.13 0.58 -0.75 4.34 4.05 1qm1A7 ARG 164 HB2 -0.13 -0.08 0.04 -0.04 1.90 1.68 1qm1A7 ARG 164 HB3 -0.10 0.13 0.04 -0.04 1.80 1.83 1qm1A7 ARG 164 HG2 -0.14 -0.01 0.02 -0.04 1.67 1.50 1qm1A7 ARG 164 HG3 -0.16 0.04 0.08 -0.04 1.67 1.59 1qm1A7 ARG 164 HD2 -0.15 0.07 -0.25 -0.04 3.22 2.85 1qm1A7 ARG 164 HD3 -0.15 -0.11 -0.18 -0.04 3.22 2.75 1qm1A7 PRO 165 HB2 -0.04 0.16 -0.03 -0.04 2.28 2.33 1qm1A7 PRO 165 HB3 -0.11 0.01 0.09 -0.04 2.02 1.97 1qm1A7 PRO 165 HG2 -0.06 0.02 0.03 -0.04 2.03 1.98 1qm1A7 PRO 165 HG3 -0.08 0.05 0.04 -0.04 2.03 2.00 1qm1A7 PRO 165 HD2 -0.14 0.09 0.19 -0.04 3.68 3.77 1qm1A7 PRO 165 HD3 -0.23 0.12 0.09 -0.04 3.65 3.59 1qm1A7 PRO 165 HA -0.20 0.03 0.52 -0.51 4.44 4.27 1qm1A7 MET 166 H -0.02 0.10 0.18 -0.55 8.47 8.18 1qm1A7 MET 166 HA 0.14 -0.04 0.48 -0.75 4.52 4.34 1qm1A7 MET 166 HB2 -0.20 0.08 0.03 -0.04 2.15 2.01 1qm1A7 MET 166 HB3 -0.16 0.00 0.14 -0.04 2.03 1.97 1qm1A7 MET 166 HG2 -0.10 -0.08 0.11 -0.04 2.63 2.52 1qm1A7 MET 166 HG3 -0.42 0.07 -0.18 -0.04 2.56 1.98 1qm1A7 MET 166 HE3 -0.86 0.01 -0.03 -0.04 2.10 1.18 1qm1A7 ASP 167 H 0.12 0.00 -0.05 -0.55 8.40 7.92 1qm1A7 ASP 167 HA 0.05 0.14 0.19 -0.75 4.63 4.26 1qm1A7 ASP 167 HB2 0.06 0.17 0.00 -0.04 2.71 2.90 1qm1A7 ASP 167 HB3 0.07 -0.19 0.18 -0.04 2.70 2.72 1qm1A7 GLU 168 H 0.11 0.14 0.16 -0.55 8.60 8.46 1qm1A7 GLU 168 HA 0.07 0.13 0.26 -0.75 4.29 3.99 1qm1A7 GLU 168 HB2 0.05 0.03 0.10 -0.04 2.09 2.23 1qm1A7 GLU 168 HB3 0.09 -0.04 0.14 -0.04 1.99 2.13 1qm1A7 GLU 168 HG2 0.01 0.03 0.00 -0.04 2.34 2.34 1qm1A7 GLU 168 HG3 0.01 0.02 0.00 -0.04 2.34 2.33 1qm1A7 TYR 169 H 0.32 -0.06 -0.03 -0.55 8.29 7.98 1qm1A7 TYR 169 HA 0.09 -0.01 0.27 -0.75 4.56 4.16 1qm1A7 TYR 169 HB2 0.29 -0.04 0.11 -0.04 3.06 3.37 1qm1A7 TYR 169 HB3 0.50 0.02 -0.05 -0.04 2.98 3.41 1qm1A7 TYR 169 HD2 0.08 -0.05 -0.02 -0.04 7.15 7.12 1qm1A7 TYR 169 HE2 -0.14 0.06 -0.05 -0.04 6.85 6.68 1qm1A7 SER 170 H 0.09 0.07 0.07 -0.55 8.46 8.15 1qm1A7 SER 170 HA 0.16 0.19 0.82 -0.75 4.49 4.90 1qm1A7 SER 170 HB2 0.05 -0.06 0.19 -0.04 3.95 4.09 1qm1A7 SER 170 HB3 0.07 0.10 -0.02 -0.04 3.93 4.05 1qm1A7 ASN 171 H 0.24 0.29 0.09 -0.55 8.53 8.61 1qm1A7 ASN 171 HA 0.07 0.18 0.62 -0.75 4.76 4.88 1qm1A7 ASN 171 HB2 0.10 0.02 -0.23 -0.04 2.88 2.73 1qm1A7 ASN 171 HB3 0.11 -0.07 -0.17 -0.04 2.79 2.62 1qm1A7 ASN 171 HD21 0.01 0.06 -0.04 -0.04 7.03 7.01 1qm1A7 ASN 171 HD22 0.00 0.01 0.02 -0.04 7.74 7.72 1qm1A7 GLN 172 H 0.03 0.06 0.04 -0.55 8.47 8.06 1qm1A7 GLN 172 HA -0.07 0.29 0.84 -0.75 4.36 4.67 1qm1A7 GLN 172 HB2 0.03 0.10 0.10 -0.04 2.15 2.34 1qm1A7 GLN 172 HB3 0.00 -0.15 0.26 -0.04 2.02 2.08 1qm1A7 GLN 172 HG2 0.03 0.09 0.08 -0.04 2.40 2.55 1qm1A7 GLN 172 HG3 0.01 0.05 0.07 -0.04 2.39 2.47 1qm1A7 GLN 172 HE21 -0.01 0.03 0.05 -0.04 6.97 6.99 1qm1A7 GLN 172 HE22 -0.03 0.02 -0.01 -0.04 7.69 7.63 1qm1A7 ASN 173 H -0.01 0.23 0.16 -0.55 8.53 8.37 1qm1A7 ASN 173 HA -0.00 0.08 0.23 -0.75 4.76 4.32 1qm1A7 ASN 173 HB2 0.02 0.07 0.07 -0.04 2.88 3.00 1qm1A7 ASN 173 HB3 -0.00 0.07 0.16 -0.04 2.79 2.98 1qm1A7 ASN 173 HD21 -0.00 0.03 0.10 -0.04 7.03 7.11 1qm1A7 ASN 173 HD22 -0.01 0.10 0.03 -0.04 7.74 7.82 1qm1A7 ASN 174 H 0.02 0.05 -0.22 -0.55 8.53 7.83 1qm1A7 ASN 174 HA 0.02 0.09 0.25 -0.75 4.76 4.36 1qm1A7 ASN 174 HB2 0.00 -0.01 0.06 -0.04 2.88 2.90 1qm1A7 ASN 174 HB3 0.07 -0.00 -0.04 -0.04 2.79 2.78 1qm1A7 ASN 174 HD21 -0.08 -0.03 0.02 -0.04 7.03 6.90 1qm1A7 ASN 174 HD22 -0.05 0.05 0.01 -0.04 7.74 7.70 1qm1A7 PHE 175 H 0.14 0.45 -0.27 -0.55 8.34 8.11 1qm1A7 PHE 175 HA 0.07 0.09 0.64 -0.75 4.62 4.67 1qm1A7 PHE 175 HB2 -0.05 -0.03 0.02 -0.04 3.15 3.05 1qm1A7 PHE 175 HB3 -0.50 0.05 0.03 -0.04 3.06 2.61 1qm1A7 PHE 175 HD2 -0.04 -0.04 -0.26 -0.04 7.28 6.89 1qm1A7 PHE 175 HE2 0.02 0.00 -0.03 -0.04 7.38 7.34 1qm1A7 PHE 175 HZ 0.12 0.18 0.02 -0.04 7.32 7.59 1qm1A7 VAL 176 H 0.04 0.24 -0.12 -0.55 8.24 7.85 1qm1A7 VAL 176 HA 0.11 0.05 0.24 -0.75 4.13 3.79 1qm1A7 VAL 176 HB 0.03 0.03 0.04 -0.04 2.12 2.18 1qm1A7 VAL 176 HG13 -0.02 -0.00 0.03 -0.04 0.97 0.93 1qm1A7 VAL 176 HG23 -0.08 0.01 -0.10 -0.04 0.95 0.74 1qm1A7 HIS 177 H 0.15 0.78 -0.09 -0.55 8.41 8.70 1qm1A7 HIS 177 HA 0.00 -0.00 0.15 -0.75 4.63 4.03 1qm1A7 HIS 177 HB2 0.01 0.00 0.03 -0.04 3.26 3.26 1qm1A7 HIS 177 HB3 0.02 0.10 0.02 -0.04 3.20 3.29 1qm1A7 HIS 177 HD2 -0.00 -0.02 -0.02 -0.04 6.97 6.88 1qm1A7 HIS 177 HE1 0.01 0.01 -0.04 -0.04 7.75 7.69 1qm1A7 ASP 178 H 0.11 0.35 -0.54 -0.55 8.40 7.77 1qm1A7 ASP 178 HA 0.08 0.02 0.50 -0.75 4.63 4.48 1qm1A7 ASP 178 HB2 0.04 0.16 0.21 -0.04 2.71 3.09 1qm1A7 ASP 178 HB3 -0.19 0.02 0.15 -0.04 2.70 2.65 1qm1A7 CYS 179 H 0.00 0.49 0.05 -0.55 8.50 8.49 1qm1A7 CYS 179 HA 0.10 0.09 0.42 -0.75 4.58 4.43 1qm1A7 CYS 179 HB2 0.24 -0.04 0.12 -0.04 2.97 3.25 1qm1A7 CYS 179 HB3 0.17 0.02 0.15 -0.04 2.97 3.27 1qm1A7 VAL 180 H 0.02 0.79 -0.11 -0.55 8.24 8.39 1qm1A7 VAL 180 HA -0.02 -0.01 0.36 -0.75 4.13 3.72 1qm1A7 VAL 180 HB -0.08 0.09 0.03 -0.04 2.12 2.11 1qm1A7 VAL 180 HG13 -0.10 -0.02 -0.11 -0.04 0.97 0.70 1qm1A7 VAL 180 HG23 -0.03 -0.04 -0.27 -0.04 0.95 0.57 1qm1A7 ASN 181 H -0.07 0.52 -0.19 -0.55 8.53 8.25 1qm1A7 ASN 181 HA -0.07 -0.05 0.29 -0.75 4.76 4.17 1qm1A7 ASN 181 HB2 -0.14 0.18 0.24 -0.04 2.88 3.12 1qm1A7 ASN 181 HB3 -0.01 0.05 0.19 -0.04 2.79 2.99 1qm1A7 ASN 181 HD21 0.02 0.02 -0.01 -0.04 7.03 7.02 1qm1A7 ASN 181 HD22 0.00 -0.03 -0.00 -0.04 7.74 7.67 1qm1A7 ILE 182 H 0.03 0.65 -0.03 -0.55 8.25 8.35 1qm1A7 ILE 182 HA 0.00 -0.02 0.44 -0.75 4.18 3.85 1qm1A7 ILE 182 HB 0.16 0.15 0.11 -0.04 1.89 2.27 1qm1A7 ILE 182 HG12 0.11 0.22 0.00 -0.04 1.49 1.78 1qm1A7 ILE 182 HG13 0.31 -0.03 -0.04 -0.04 1.21 1.41 1qm1A7 ILE 182 HG23 0.07 -0.02 -0.09 -0.04 0.93 0.86 1qm1A7 ILE 182 HD13 0.10 -0.03 -0.03 -0.04 0.88 0.88 1qm1A7 THR 183 H 0.05 0.74 0.01 -0.55 8.28 8.54 1qm1A7 THR 183 HA -0.01 -0.03 0.49 -0.75 4.39 4.08 1qm1A7 THR 183 HB 0.02 0.10 0.26 -0.04 4.32 4.65 1qm1A7 THR 183 HG23 0.02 0.01 0.04 -0.04 1.22 1.25 1qm1A7 ILE 184 H -0.01 0.69 -0.06 -0.55 8.25 8.33 1qm1A7 ILE 184 HA 0.03 0.02 0.35 -0.75 4.18 3.83 1qm1A7 ILE 184 HB -0.03 0.13 0.13 -0.04 1.89 2.08 1qm1A7 ILE 184 HG12 -0.08 -0.06 -0.02 -0.04 1.49 1.29 1qm1A7 ILE 184 HG13 -0.05 0.11 0.08 -0.04 1.21 1.32 1qm1A7 ILE 184 HG23 -0.03 -0.02 -0.02 -0.04 0.93 0.82 1qm1A7 ILE 184 HD13 -0.09 -0.03 -0.13 -0.04 0.88 0.59 1qm1A7 LYS 185 H -0.01 0.60 -0.09 -0.55 8.42 8.36 1qm1A7 LYS 185 HA 0.01 -0.06 0.47 -0.75 4.32 3.99 1qm1A7 LYS 185 HB2 -0.01 0.13 0.18 -0.04 1.87 2.13 1qm1A7 LYS 185 HB3 -0.05 0.10 0.27 -0.04 1.79 2.07 1qm1A7 LYS 185 HG2 -0.04 -0.01 0.00 -0.04 1.46 1.37 1qm1A7 LYS 185 HG3 -0.03 -0.07 -0.05 -0.04 1.46 1.27 1qm1A7 LYS 185 HD2 -0.00 0.01 0.00 -0.04 1.69 1.66 1qm1A7 LYS 185 HD3 -0.01 -0.02 -0.00 -0.04 1.68 1.61 1qm1A7 LYS 185 HE2 0.00 -0.05 0.04 -0.04 2.99 2.95 1qm1A7 LYS 185 HE3 0.00 0.02 0.04 -0.04 2.99 3.02 1qm1A7 GLN 186 H -0.10 0.80 0.04 -0.55 8.47 8.67 1qm1A7 GLN 186 HA -0.14 -0.06 0.32 -0.75 4.36 3.73 1qm1A7 GLN 186 HB2 -0.36 0.18 0.22 -0.04 2.15 2.14 1qm1A7 GLN 186 HB3 -0.34 0.03 0.04 -0.04 2.02 1.71 1qm1A7 GLN 186 HG2 -0.36 -0.05 0.06 -0.04 2.40 2.01 1qm1A7 GLN 186 HG3 -1.05 -0.01 0.01 -0.04 2.39 1.29 1qm1A7 GLN 186 HE21 -0.14 -0.04 0.08 -0.04 6.97 6.82 1qm1A7 GLN 186 HE22 -0.10 0.00 0.02 -0.04 7.69 7.56 1qm1A7 HIS 187 H 0.08 0.57 -0.16 -0.55 8.41 8.36 1qm1A7 HIS 187 HA 0.04 0.02 0.46 -0.75 4.63 4.39 1qm1A7 HIS 187 HB2 0.05 0.08 0.16 -0.04 3.26 3.52 1qm1A7 HIS 187 HB3 0.14 0.04 0.14 -0.04 3.20 3.47 1qm1A7 HIS 187 HD2 0.40 -0.06 -0.04 -0.04 6.97 7.22 1qm1A7 HIS 187 HE1 0.12 0.12 0.04 -0.04 7.75 7.99 1qm1A7 THR 188 H 0.15 0.71 0.04 -0.55 8.28 8.63 1qm1A7 THR 188 HA 0.24 -0.01 0.48 -0.75 4.39 4.35 1qm1A7 THR 188 HB 0.10 0.07 0.20 -0.04 4.32 4.64 1qm1A7 THR 188 HG23 0.17 -0.03 -0.00 -0.04 1.22 1.32 1qm1A7 VAL 189 H -0.00 0.83 0.00 -0.55 8.24 8.52 1qm1A7 VAL 189 HA -0.04 -0.03 0.34 -0.75 4.13 3.65 1qm1A7 VAL 189 HB -0.05 0.13 0.13 -0.04 2.12 2.29 1qm1A7 VAL 189 HG13 -0.04 -0.02 -0.05 -0.04 0.97 0.82 1qm1A7 VAL 189 HG23 -0.03 -0.01 0.00 -0.04 0.95 0.88 1qm1A7 THR 190 H -0.06 0.48 -0.08 -0.55 8.28 8.07 1qm1A7 THR 190 HA -0.07 -0.01 0.37 -0.75 4.39 3.92 1qm1A7 THR 190 HB -0.06 -0.03 0.05 -0.04 4.32 4.24 1qm1A7 THR 190 HG23 -0.04 0.01 0.08 -0.04 1.22 1.24 1qm1A7 THR 191 H -0.20 0.54 -0.14 -0.55 8.28 7.92 1qm1A7 THR 191 HA -0.25 -0.02 0.31 -0.75 4.39 3.68 1qm1A7 THR 191 HB -0.61 0.05 0.21 -0.04 4.32 3.94 1qm1A7 THR 191 HG23 -0.89 0.01 0.01 -0.04 1.22 0.30 1qm1A7 THR 192 H -0.18 0.65 -0.18 -0.55 8.28 8.02 1qm1A7 THR 192 HA -0.16 0.02 0.18 -0.75 4.39 3.68 1qm1A7 THR 192 HB -0.07 0.07 0.12 -0.04 4.32 4.40 1qm1A7 THR 192 HG23 -0.05 -0.05 -0.07 -0.04 1.22 1.01 1qm1A7 THR 193 H -0.09 0.59 -0.01 -0.55 8.28 8.23 1qm1A7 THR 193 HA -0.05 0.02 0.58 -0.75 4.39 4.18 1qm1A7 THR 193 HB -0.04 -0.06 0.10 -0.04 4.32 4.28 1qm1A7 THR 193 HG23 -0.04 -0.01 0.04 -0.04 1.22 1.17 1qm1A7 LYS 194 H -0.11 0.53 -0.28 -0.55 8.42 8.01 1qm1A7 LYS 194 HA -0.07 0.02 0.52 -0.75 4.32 4.04 1qm1A7 LYS 194 HB2 -0.14 0.05 0.15 -0.04 1.87 1.89 1qm1A7 LYS 194 HB3 -0.09 -0.08 0.19 -0.04 1.79 1.78 1qm1A7 LYS 194 HG2 -0.06 -0.05 -0.05 -0.04 1.46 1.27 1qm1A7 LYS 194 HG3 -0.08 0.12 -0.09 -0.04 1.46 1.37 1qm1A7 LYS 194 HD2 -0.06 -0.01 0.00 -0.04 1.69 1.58 1qm1A7 LYS 194 HD3 -0.04 -0.02 0.01 -0.04 1.68 1.59 1qm1A7 LYS 194 HE2 -0.03 -0.01 -0.03 -0.04 2.99 2.88 1qm1A7 LYS 194 HE3 -0.03 -0.01 -0.04 -0.04 2.99 2.87 1qm1A7 GLY 195 H -0.08 0.31 -1.08 -0.55 8.43 7.03 1qm1A7 GLY 195 HA2 -0.06 -0.03 0.17 -0.51 4.01 3.58 1qm1A7 GLY 195 HA3 -0.06 0.02 0.27 -0.51 4.01 3.73 1qm1A7 GLU 196 H -0.17 0.61 -0.36 -0.55 8.60 8.14 1qm1A7 GLU 196 HA -0.11 0.04 0.73 -0.75 4.29 4.19 1qm1A7 GLU 196 HB2 -0.17 0.13 -0.05 -0.04 2.09 1.96 1qm1A7 GLU 196 HB3 -0.37 0.04 0.05 -0.04 1.99 1.67 1qm1A7 GLU 196 HG2 -0.21 -0.03 -0.06 -0.04 2.34 2.00 1qm1A7 GLU 196 HG3 -0.22 -0.06 -0.23 -0.04 2.34 1.79 1qm1A7 ASN 197 H -0.07 0.24 0.07 -0.55 8.53 8.22 1qm1A7 ASN 197 HA -0.06 0.07 0.48 -0.75 4.76 4.50 1qm1A7 ASN 197 HB2 0.01 -0.07 0.07 -0.04 2.88 2.84 1qm1A7 ASN 197 HB3 0.00 0.01 -0.01 -0.04 2.79 2.76 1qm1A7 ASN 197 HD21 -0.02 0.03 -0.02 -0.04 7.03 6.98 1qm1A7 ASN 197 HD22 -0.02 -0.02 -0.03 -0.04 7.74 7.64 1qm1A7 PHE 198 H 0.03 0.22 0.15 -0.55 8.34 8.19 1qm1A7 PHE 198 HA 0.04 0.02 0.72 -0.75 4.62 4.65 1qm1A7 PHE 198 HB2 0.03 0.02 0.16 -0.04 3.15 3.32 1qm1A7 PHE 198 HB3 0.06 -0.10 0.01 -0.04 3.06 3.00 1qm1A7 PHE 198 HD2 0.06 -0.05 0.00 -0.04 7.28 7.26 1qm1A7 PHE 198 HE2 -0.04 0.02 -0.12 -0.04 7.38 7.20 1qm1A7 PHE 198 HZ 0.06 0.04 -0.06 -0.04 7.32 7.32 1qm1A7 THR 199 H 0.18 0.08 0.15 -0.55 8.28 8.14 1qm1A7 THR 199 HA 0.05 0.16 0.39 -0.75 4.39 4.24 1qm1A7 THR 199 HB -0.00 -0.14 0.12 -0.04 4.32 4.26 1qm1A7 THR 199 HG23 0.04 0.08 0.07 -0.04 1.22 1.37 1qm1A7 GLU 200 H 0.01 0.19 0.14 -0.55 8.60 8.40 1qm1A7 GLU 200 HA 0.01 0.14 0.56 -0.75 4.29 4.24 1qm1A7 GLU 200 HB2 0.00 0.07 0.10 -0.04 2.09 2.23 1qm1A7 GLU 200 HB3 0.01 0.06 0.17 -0.04 1.99 2.18 1qm1A7 GLU 200 HG2 -0.01 -0.21 0.10 -0.04 2.34 2.19 1qm1A7 GLU 200 HG3 -0.01 0.05 -0.19 -0.04 2.34 2.14 1qm1A7 THR 201 H -0.03 0.11 -0.11 -0.55 8.28 7.70 1qm1A7 THR 201 HA -0.06 0.11 0.25 -0.75 4.39 3.93 1qm1A7 THR 201 HB -0.15 -0.02 0.04 -0.04 4.32 4.15 1qm1A7 THR 201 HG23 -0.21 0.02 -0.09 -0.04 1.22 0.91 1qm1A7 ASP 202 H -0.04 0.03 -0.27 -0.55 8.40 7.57 1qm1A7 ASP 202 HA -0.06 0.07 0.35 -0.75 4.63 4.24 1qm1A7 ASP 202 HB2 0.08 -0.08 0.12 -0.04 2.71 2.79 1qm1A7 ASP 202 HB3 -0.28 0.10 0.00 -0.04 2.70 2.49 1qm1A7 VAL 203 H -0.03 0.53 -0.23 -0.55 8.24 7.96 1qm1A7 VAL 203 HA -0.11 0.01 0.32 -0.75 4.13 3.59 1qm1A7 VAL 203 HB -0.01 0.09 0.15 -0.04 2.12 2.31 1qm1A7 VAL 203 HG13 -0.02 -0.01 -0.03 -0.04 0.97 0.87 1qm1A7 VAL 203 HG23 0.06 0.03 -0.04 -0.04 0.95 0.96 1qm1A7 LYS 204 H -0.04 0.69 -0.13 -0.55 8.42 8.39 1qm1A7 LYS 204 HA -0.03 -0.04 0.39 -0.75 4.32 3.90 1qm1A7 LYS 204 HB2 -0.02 0.08 0.08 -0.04 1.87 1.97 1qm1A7 LYS 204 HB3 0.02 -0.05 -0.01 -0.04 1.79 1.71 1qm1A7 LYS 204 HG2 -0.00 -0.04 -0.00 -0.04 1.46 1.38 1qm1A7 LYS 204 HG3 -0.01 0.02 0.03 -0.04 1.46 1.45 1qm1A7 LYS 204 HD2 -0.01 -0.08 -0.21 -0.04 1.69 1.35 1qm1A7 LYS 204 HD3 -0.02 -0.09 -0.36 -0.04 1.68 1.17 1qm1A7 LYS 204 HE2 0.00 0.02 -0.04 -0.04 2.99 2.93 1qm1A7 LYS 204 HE3 -0.00 -0.03 -0.07 -0.04 2.99 2.85 1qm1A7 MET 205 H -0.09 0.50 -0.31 -0.55 8.47 8.02 1qm1A7 MET 205 HA 0.17 0.03 0.63 -0.75 4.52 4.60 1qm1A7 MET 205 HB2 -0.16 0.10 0.16 -0.04 2.15 2.21 1qm1A7 MET 205 HB3 -0.32 -0.06 -0.00 -0.04 2.03 1.60 1qm1A7 MET 205 HG2 -0.80 -0.04 -0.03 -0.04 2.63 1.72 1qm1A7 MET 205 HG3 -0.23 0.13 -0.04 -0.04 2.56 2.38 1qm1A7 MET 205 HE3 -0.75 -0.02 -0.06 -0.04 2.10 1.24 1qm1A7 MET 206 H -0.23 0.63 0.08 -0.55 8.47 8.40 1qm1A7 MET 206 HA -0.38 0.05 0.63 -0.75 4.52 4.06 1qm1A7 MET 206 HB2 -0.22 0.04 0.13 -0.04 2.15 2.05 1qm1A7 MET 206 HB3 -0.32 -0.01 0.06 -0.04 2.03 1.72 1qm1A7 MET 206 HG2 -0.74 0.02 0.02 -0.04 2.63 1.89 1qm1A7 MET 206 HG3 -0.82 -0.03 0.04 -0.04 2.56 1.70 1qm1A7 MET 206 HE3 -0.24 0.01 -0.02 -0.04 2.10 1.81 1qm1A7 GLU 207 H -0.12 0.75 0.04 -0.55 8.60 8.72 1qm1A7 GLU 207 HA -0.09 -0.02 0.27 -0.75 4.29 3.69 1qm1A7 GLU 207 HB2 -0.06 0.10 0.16 -0.04 2.09 2.25 1qm1A7 GLU 207 HB3 -0.07 -0.04 0.03 -0.04 1.99 1.87 1qm1A7 GLU 207 HG2 -0.09 -0.06 -0.01 -0.04 2.34 2.14 1qm1A7 GLU 207 HG3 -0.08 0.12 0.05 -0.04 2.34 2.39 1qm1A7 ARG 208 H -0.06 0.39 -0.26 -0.55 8.46 7.99 1qm1A7 ARG 208 HA -0.10 -0.03 0.41 -0.75 4.34 3.87 1qm1A7 ARG 208 HB2 -0.05 0.17 0.12 -0.04 1.90 2.10 1qm1A7 ARG 208 HB3 -0.20 -0.02 -0.08 -0.04 1.80 1.46 1qm1A7 ARG 208 HG2 -0.46 0.04 0.01 -0.04 1.67 1.23 1qm1A7 ARG 208 HG3 -0.19 -0.06 0.05 -0.04 1.67 1.42 1qm1A7 ARG 208 HD2 -0.14 -0.03 0.02 -0.04 3.22 3.03 1qm1A7 ARG 208 HD3 -0.08 -0.08 0.03 -0.04 3.22 3.05 1qm1A7 VAL 209 H -0.13 0.43 -0.20 -0.55 8.24 7.79 1qm1A7 VAL 209 HA -0.09 -0.04 0.44 -0.75 4.13 3.69 1qm1A7 VAL 209 HB -0.24 0.15 0.20 -0.04 2.12 2.18 1qm1A7 VAL 209 HG13 -0.17 0.03 0.04 -0.04 0.97 0.83 1qm1A7 VAL 209 HG23 -0.03 -0.03 0.07 -0.04 0.95 0.91 1qm1A7 VAL 210 H -0.11 0.78 -0.05 -0.55 8.24 8.32 1qm1A7 VAL 210 HA -0.06 0.08 0.47 -0.75 4.13 3.87 1qm1A7 VAL 210 HB -0.06 -0.01 0.00 -0.04 2.12 2.01 1qm1A7 VAL 210 HG13 -0.03 0.01 0.01 -0.04 0.97 0.92 1qm1A7 VAL 210 HG23 -0.11 0.00 -0.11 -0.04 0.95 0.69 1qm1A7 GLU 211 H -0.07 0.61 -0.20 -0.55 8.60 8.39 1qm1A7 GLU 211 HA -0.03 -0.07 0.42 -0.75 4.29 3.85 1qm1A7 GLU 211 HB2 -0.06 0.24 0.20 -0.04 2.09 2.44 1qm1A7 GLU 211 HB3 -0.05 0.05 0.15 -0.04 1.99 2.09 1qm1A7 GLU 211 HG2 -0.03 -0.02 0.00 -0.04 2.34 2.25 1qm1A7 GLU 211 HG3 -0.02 -0.12 0.03 -0.04 2.34 2.20 1qm1A7 GLN 212 H -0.06 0.48 -0.09 -0.55 8.47 8.26 1qm1A7 GLN 212 HA -0.04 -0.03 0.36 -0.75 4.36 3.91 1qm1A7 GLN 212 HB2 -0.04 0.13 0.17 -0.04 2.15 2.37 1qm1A7 GLN 212 HB3 -0.03 0.02 -0.02 -0.04 2.02 1.96 1qm1A7 GLN 212 HG2 -0.04 -0.06 0.03 -0.04 2.40 2.29 1qm1A7 GLN 212 HG3 -0.05 0.03 0.03 -0.04 2.39 2.35 1qm1A7 GLN 212 HE21 -0.03 0.06 -0.03 -0.04 6.97 6.93 1qm1A7 GLN 212 HE22 -0.05 -0.04 -0.02 -0.04 7.69 7.54 1qm1A7 MET 213 H -0.04 0.46 -0.21 -0.55 8.47 8.13 1qm1A7 MET 213 HA -0.04 0.04 0.45 -0.75 4.52 4.22 1qm1A7 MET 213 HB2 -0.04 0.04 0.08 -0.04 2.15 2.19 1qm1A7 MET 213 HB3 -0.04 -0.01 -0.03 -0.04 2.03 1.91 1qm1A7 MET 213 HG2 -0.02 -0.04 -0.05 -0.04 2.63 2.48 1qm1A7 MET 213 HG3 -0.02 0.17 0.06 -0.04 2.56 2.72 1qm1A7 MET 213 HE3 -0.03 -0.03 -0.17 -0.04 2.10 1.83 1qm1A7 CYS 214 H -0.04 0.75 -0.09 -0.55 8.50 8.58 1qm1A7 CYS 214 HA -0.08 0.04 0.52 -0.75 4.58 4.31 1qm1A7 CYS 214 HB2 -0.01 0.13 0.19 -0.04 2.97 3.23 1qm1A7 CYS 214 HB3 0.03 -0.13 0.02 -0.04 2.97 2.85 1qm1A7 ILE 215 H -0.04 0.72 -0.02 -0.55 8.25 8.36 1qm1A7 ILE 215 HA -0.02 -0.06 0.42 -0.75 4.18 3.76 1qm1A7 ILE 215 HB -0.03 0.17 0.20 -0.04 1.89 2.19 1qm1A7 ILE 215 HG12 -0.04 -0.10 0.03 -0.04 1.49 1.33 1qm1A7 ILE 215 HG13 -0.05 0.05 0.08 -0.04 1.21 1.25 1qm1A7 ILE 215 HG23 0.00 -0.01 -0.08 -0.04 0.93 0.80 1qm1A7 ILE 215 HD13 -0.03 -0.02 -0.09 -0.04 0.88 0.70 1qm1A7 THR 216 H -0.03 0.66 -0.15 -0.55 8.28 8.20 1qm1A7 THR 216 HA -0.03 -0.03 0.39 -0.75 4.39 3.96 1qm1A7 THR 216 HB -0.05 0.14 0.20 -0.04 4.32 4.57 1qm1A7 THR 216 HG23 -0.04 -0.02 -0.15 -0.04 1.22 0.97 1qm1A7 GLN 217 H -0.10 0.67 -0.14 -0.55 8.47 8.35 1qm1A7 GLN 217 HA -0.12 0.03 0.25 -0.75 4.36 3.77 1qm1A7 GLN 217 HB2 -0.17 0.13 0.09 -0.04 2.15 2.16 1qm1A7 GLN 217 HB3 -0.41 0.01 0.04 -0.04 2.02 1.62 1qm1A7 GLN 217 HG2 -0.19 0.13 -0.03 -0.04 2.40 2.27 1qm1A7 GLN 217 HG3 -0.65 -0.06 -0.02 -0.04 2.39 1.62 1qm1A7 GLN 217 HE21 -0.03 0.00 0.09 -0.04 6.97 6.99 1qm1A7 GLN 217 HE22 0.02 -0.00 -0.00 -0.04 7.69 7.66 1qm1A7 TYR 218 H -0.06 0.54 -0.28 -0.55 8.29 7.94 1qm1A7 TYR 218 HA -0.29 0.02 0.59 -0.75 4.56 4.14 1qm1A7 TYR 218 HB2 -0.46 -0.01 0.07 -0.04 3.06 2.62 1qm1A7 TYR 218 HB3 -0.24 0.12 0.22 -0.04 2.98 3.05 1qm1A7 TYR 218 HD2 -0.90 0.02 0.03 -0.04 7.15 6.26 1qm1A7 TYR 218 HE2 -0.26 -0.02 0.01 -0.04 6.85 6.54 1qm1A7 GLU 219 H 0.02 0.73 0.07 -0.55 8.60 8.88 1qm1A7 GLU 219 HA -0.21 -0.04 0.38 -0.75 4.29 3.67 1qm1A7 GLU 219 HB2 -0.02 0.21 0.22 -0.04 2.09 2.46 1qm1A7 GLU 219 HB3 -0.05 -0.04 -0.00 -0.04 1.99 1.86 1qm1A7 GLU 219 HG2 0.08 -0.04 0.09 -0.04 2.34 2.44 1qm1A7 GLU 219 HG3 0.02 -0.01 0.01 -0.04 2.34 2.32 1qm1A7 ARG 220 H -0.07 0.73 -0.12 -0.55 8.46 8.44 1qm1A7 ARG 220 HA -0.03 -0.01 0.35 -0.75 4.34 3.90 1qm1A7 ARG 220 HB2 -0.05 0.10 0.09 -0.04 1.90 1.99 1qm1A7 ARG 220 HB3 -0.01 -0.05 0.05 -0.04 1.80 1.75 1qm1A7 ARG 220 HG2 -0.02 -0.05 0.05 -0.04 1.67 1.60 1qm1A7 ARG 220 HG3 -0.04 0.08 0.03 -0.04 1.67 1.70 1qm1A7 ARG 220 HD2 -0.05 -0.00 -0.20 -0.04 3.22 2.93 1qm1A7 ARG 220 HD3 -0.02 -0.04 -0.04 -0.04 3.22 3.08 1qm1A7 GLU 221 H -0.11 0.29 -0.77 -0.55 8.60 7.47 1qm1A7 GLU 221 HA 0.01 0.12 0.91 -0.75 4.29 4.57 1qm1A7 GLU 221 HB2 -0.08 0.13 0.19 -0.04 2.09 2.29 1qm1A7 GLU 221 HB3 -0.01 -0.06 0.12 -0.04 1.99 2.00 1qm1A7 GLU 221 HG2 0.10 0.15 -0.05 -0.04 2.34 2.50 1qm1A7 GLU 221 HG3 0.20 -0.06 0.07 -0.04 2.34 2.50 1qm1A7 SER 222 H -0.23 0.36 0.15 -0.55 8.46 8.19 1qm1A7 SER 222 HA -0.13 0.03 0.42 -0.75 4.49 4.06 1qm1A7 SER 222 HB2 -0.53 0.03 0.10 -0.04 3.95 3.50 1qm1A7 SER 222 HB3 -0.24 0.03 0.17 -0.04 3.93 3.85 1qm1A7 GLN 223 H -0.05 0.66 -0.11 -0.55 8.47 8.42 1qm1A7 GLN 223 HA -0.00 0.04 0.46 -0.75 4.36 4.11 1qm1A7 GLN 223 HB2 -0.00 -0.01 -0.00 -0.04 2.15 2.10 1qm1A7 GLN 223 HB3 -0.03 0.00 0.05 -0.04 2.02 2.00 1qm1A7 GLN 223 HG2 -0.03 0.07 -0.02 -0.04 2.40 2.38 1qm1A7 GLN 223 HG3 0.00 -0.08 -0.02 -0.04 2.39 2.25 1qm1A7 GLN 223 HE21 0.01 -0.02 0.02 -0.04 6.97 6.94 1qm1A7 GLN 223 HE22 -0.00 -0.04 0.03 -0.04 7.69 7.64 1qm1A7 ALA 224 H 0.03 0.25 -0.25 -0.55 8.40 7.88 1qm1A7 ALA 224 HA 0.05 0.02 0.27 -0.75 4.34 3.93 1qm1A7 ALA 224 HB3 0.05 0.05 0.12 -0.04 1.41 1.58 1qm1A7 TYR 225 H 0.17 0.47 -0.15 -0.55 8.29 8.24 1qm1A7 TYR 225 HA -0.00 0.03 0.40 -0.75 4.56 4.23 1qm1A7 TYR 225 HB2 -0.03 0.06 0.10 -0.04 3.06 3.15 1qm1A7 TYR 225 HB3 0.01 0.07 0.05 -0.04 2.98 3.07 1qm1A7 TYR 225 HD2 -0.01 -0.00 -0.04 -0.04 7.15 7.06 1qm1A7 TYR 225 HE2 0.00 0.01 -0.02 -0.04 6.85 6.80 1qm1A7 TYR 226 H 0.24 0.39 -0.31 -0.55 8.29 8.05 1qm1A7 TYR 226 HA 0.02 0.07 0.60 -0.75 4.56 4.49 1qm1A7 TYR 226 HB2 0.04 0.02 0.12 -0.04 3.06 3.20 1qm1A7 TYR 226 HB3 0.01 0.10 0.10 -0.04 2.98 3.15 1qm1A7 TYR 226 HD2 0.02 0.02 -0.09 -0.04 7.15 7.05 1qm1A7 TYR 226 HE2 0.01 -0.03 -0.01 -0.04 6.85 6.78 1qm1A7 GLN 227 H 0.14 0.31 -0.13 -0.55 8.47 8.25 1qm1A7 GLN 227 HA 0.11 0.00 0.41 -0.75 4.36 4.12 1qm1A7 GLN 227 HB2 0.06 0.04 0.05 -0.04 2.15 2.26 1qm1A7 GLN 227 HB3 0.04 0.06 0.12 -0.04 2.02 2.20 1qm1A7 GLN 227 HG2 0.04 -0.01 0.08 -0.04 2.40 2.47 1qm1A7 GLN 227 HG3 0.03 -0.05 0.00 -0.04 2.39 2.33 1qm1A7 GLN 227 HE21 0.01 0.03 -0.00 -0.04 6.97 6.97 1qm1A7 GLN 227 HE22 0.00 -0.03 -0.09 -0.04 7.69 7.53 1qm1A7 ARG 228 H -0.01 0.45 -0.35 -0.55 8.46 7.99 1qm1A7 ARG 228 HA -0.04 0.03 0.36 -0.75 4.34 3.94 1qm1A7 ARG 228 HB2 -0.15 0.17 0.08 -0.04 1.90 1.96 1qm1A7 ARG 228 HB3 -0.11 -0.07 0.06 -0.04 1.80 1.64 1qm1A7 ARG 228 HG2 -0.04 -0.04 -0.03 -0.04 1.67 1.52 1qm1A7 ARG 228 HG3 -0.03 0.12 -0.01 -0.04 1.67 1.70 1qm1A7 ARG 228 HD2 -0.08 -0.00 -0.02 -0.04 3.22 3.08 1qm1A7 ARG 228 HD3 -0.08 -0.03 0.01 -0.04 3.22 3.08