============================================================================= 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 8.621 -6.762 2.080 -99.200 -91.000 HIS 16 0.900 -16.206 9.246 -5.712 -99.200 -91.000 PHE 17 1.000 -14.025 0.548 -6.345 -99.200 -91.000 TYR 21 0.840 -24.778 -5.451 -6.607 -99.200 -91.000 TYR 25 0.840 -18.152 -7.866 -2.796 -99.200 -91.000 TYR 26 0.840 -13.177 0.238 0.785 -99.200 -91.000 HIS 31 0.900 -15.390 0.389 10.525 -99.200 -91.000 TYR 33 0.840 -11.407 -3.951 0.938 -99.200 -91.000 TYR 38 0.840 3.165 -5.177 6.257 -99.200 -91.000 TYR 39 0.840 6.090 3.017 4.015 -99.200 -91.000 TYR 45 0.840 10.657 0.136 -3.907 -99.200 -91.000 PHE 51 1.000 6.355 3.510 -2.660 -99.200 -91.000 HIS 53 0.900 2.298 -2.650 -10.540 -99.200 -91.000 HIS 63 0.900 -6.565 -7.465 4.641 -99.200 -91.000 PHE 74 1.000 -9.810 -10.418 0.465 -99.200 -91.000 TYR 94 0.840 6.619 8.197 -2.800 -99.200 -91.000 TYR 101 0.840 15.364 13.608 1.194 -99.200 -91.000 TYR 102 0.840 12.686 20.237 -0.183 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qm1A11 LEU 125 H -0.00 0.08 0.07 -0.55 8.37 7.97 1qm1A11 LEU 125 HA 0.05 -0.08 0.15 -0.75 4.35 3.70 1qm1A11 LEU 125 HB2 -0.06 0.05 0.06 -0.04 1.64 1.65 1qm1A11 LEU 125 HB3 -0.05 -0.03 0.09 -0.04 1.64 1.61 1qm1A11 LEU 125 HG -0.17 0.03 0.05 -0.04 1.64 1.51 1qm1A11 LEU 125 HD13 -0.25 0.02 0.02 -0.04 0.93 0.68 1qm1A11 LEU 125 HD23 -0.20 -0.03 0.06 -0.04 0.89 0.68 1qm1A11 GLY 126 H 0.01 0.14 0.08 -0.55 8.43 8.11 1qm1A11 GLY 126 HA2 0.04 0.14 0.52 -0.51 4.01 4.20 1qm1A11 GLY 126 HA3 0.05 0.05 0.32 -0.51 4.01 3.93 1qm1A11 GLY 127 H 0.10 -0.10 -0.40 -0.55 8.43 7.48 1qm1A11 GLY 127 HA2 0.02 -0.01 0.23 -0.51 4.01 3.74 1qm1A11 GLY 127 HA3 0.02 0.20 0.79 -0.51 4.01 4.51 1qm1A11 TYR 128 H 0.26 -0.17 0.03 -0.55 8.29 7.87 1qm1A11 TYR 128 HA 0.03 0.13 0.51 -0.75 4.56 4.48 1qm1A11 TYR 128 HB2 -0.16 -0.10 0.05 -0.04 3.06 2.81 1qm1A11 TYR 128 HB3 0.07 0.07 0.08 -0.04 2.98 3.15 1qm1A11 TYR 128 HD2 0.00 -0.04 -0.03 -0.04 7.15 7.04 1qm1A11 TYR 128 HE2 0.01 0.01 -0.06 -0.04 6.85 6.77 1qm1A11 MET 129 H 0.27 0.40 0.28 -0.55 8.47 8.87 1qm1A11 MET 129 HA 0.19 0.12 0.73 -0.75 4.52 4.80 1qm1A11 MET 129 HB2 0.03 0.12 -0.15 -0.04 2.15 2.11 1qm1A11 MET 129 HB3 -0.05 0.00 -0.00 -0.04 2.03 1.94 1qm1A11 MET 129 HG2 0.02 0.04 -0.02 -0.04 2.63 2.62 1qm1A11 MET 129 HG3 -0.01 0.01 -0.02 -0.04 2.56 2.50 1qm1A11 MET 129 HE3 -0.67 0.03 -0.48 -0.04 2.10 0.95 1qm1A11 LEU 130 H 0.09 0.25 0.15 -0.55 8.37 8.31 1qm1A11 LEU 130 HA 0.03 0.17 0.85 -0.75 4.35 4.64 1qm1A11 LEU 130 HB2 -0.53 -0.05 -0.17 -0.04 1.64 0.84 1qm1A11 LEU 130 HB3 -0.06 -0.00 0.03 -0.04 1.64 1.57 1qm1A11 LEU 130 HG -0.10 0.30 -0.14 -0.04 1.64 1.66 1qm1A11 LEU 130 HD13 -0.44 -0.03 -0.27 -0.04 0.93 0.15 1qm1A11 LEU 130 HD23 -0.13 -0.02 -0.11 -0.04 0.89 0.59 1qm1A11 GLY 131 H 0.11 0.21 0.15 -0.55 8.43 8.35 1qm1A11 GLY 131 HA2 0.12 0.02 0.35 -0.51 4.01 3.98 1qm1A11 GLY 131 HA3 0.14 0.11 0.62 -0.51 4.01 4.37 1qm1A11 SER 132 H 0.02 0.07 0.13 -0.55 8.46 8.14 1qm1A11 SER 132 HA 0.00 0.08 0.53 -0.75 4.49 4.34 1qm1A11 SER 132 HB2 -0.00 -0.02 0.09 -0.04 3.95 3.99 1qm1A11 SER 132 HB3 -0.00 0.09 0.09 -0.04 3.93 4.06 1qm1A11 ALA 133 H -0.01 0.06 0.17 -0.55 8.40 8.08 1qm1A11 ALA 133 HA -0.03 0.21 0.62 -0.75 4.34 4.39 1qm1A11 ALA 133 HB3 0.00 0.00 0.07 -0.04 1.41 1.44 1qm1A11 MET 134 H -0.01 0.39 0.23 -0.55 8.47 8.52 1qm1A11 MET 134 HA -0.01 0.10 0.70 -0.75 4.52 4.56 1qm1A11 MET 134 HB2 -0.01 0.04 0.00 -0.04 2.15 2.14 1qm1A11 MET 134 HB3 -0.01 0.03 0.08 -0.04 2.03 2.08 1qm1A11 MET 134 HG2 -0.03 -0.05 -0.00 -0.04 2.63 2.50 1qm1A11 MET 134 HG3 -0.03 0.02 -0.23 -0.04 2.56 2.28 1qm1A11 MET 134 HE3 -0.08 -0.05 -0.06 -0.04 2.10 1.87 1qm1A11 SER 135 H -0.01 0.11 0.13 -0.55 8.46 8.14 1qm1A11 SER 135 HA -0.00 0.08 0.70 -0.75 4.49 4.51 1qm1A11 SER 135 HB2 -0.00 0.11 -0.07 -0.04 3.95 3.94 1qm1A11 SER 135 HB3 -0.00 0.00 0.09 -0.04 3.93 3.98 1qm1A11 ARG 136 H -0.01 0.11 0.07 -0.55 8.46 8.08 1qm1A11 ARG 136 HA 0.07 0.15 0.50 -0.75 4.34 4.30 1qm1A11 ARG 136 HB2 -0.04 -0.03 0.13 -0.04 1.90 1.92 1qm1A11 ARG 136 HB3 0.05 -0.06 0.04 -0.04 1.80 1.79 1qm1A11 ARG 136 HG2 0.02 0.09 0.00 -0.04 1.67 1.74 1qm1A11 ARG 136 HG3 -0.05 -0.01 0.06 -0.04 1.67 1.63 1qm1A11 ARG 136 HD2 -0.19 -0.08 -0.02 -0.04 3.22 2.89 1qm1A11 ARG 136 HD3 -0.17 0.19 -0.07 -0.04 3.22 3.12 1qm1A11 PRO 137 HB2 -0.02 0.00 -0.16 -0.04 2.28 2.06 1qm1A11 PRO 137 HB3 -0.01 0.04 -0.00 -0.04 2.02 2.01 1qm1A11 PRO 137 HG2 0.05 -0.12 0.01 -0.04 2.03 1.93 1qm1A11 PRO 137 HG3 -0.01 0.17 0.09 -0.04 2.03 2.24 1qm1A11 PRO 137 HD2 0.15 0.03 0.17 -0.04 3.68 3.99 1qm1A11 PRO 137 HD3 0.03 0.31 0.21 -0.04 3.65 4.17 1qm1A11 PRO 137 HA -0.00 0.11 0.07 -0.51 4.44 4.11 1qm1A11 ILE 138 H 0.10 0.02 -0.35 -0.55 8.25 7.47 1qm1A11 ILE 138 HA 0.05 -0.11 0.31 -0.75 4.18 3.68 1qm1A11 ILE 138 HB 0.01 0.13 0.19 -0.04 1.89 2.18 1qm1A11 ILE 138 HG12 -0.01 0.17 -0.26 -0.04 1.49 1.35 1qm1A11 ILE 138 HG13 -0.01 -0.01 -0.05 -0.04 1.21 1.10 1qm1A11 ILE 138 HG23 0.08 -0.01 -0.02 -0.04 0.93 0.93 1qm1A11 ILE 138 HD13 -0.07 -0.03 -0.04 -0.04 0.88 0.70 1qm1A11 ILE 139 H -0.01 0.02 0.04 -0.55 8.25 7.75 1qm1A11 ILE 139 HA -0.20 0.20 0.56 -0.75 4.18 3.98 1qm1A11 ILE 139 HB -0.87 -0.06 -0.01 -0.04 1.89 0.92 1qm1A11 ILE 139 HG12 -0.08 -0.06 -0.04 -0.04 1.49 1.27 1qm1A11 ILE 139 HG13 -0.18 0.01 -0.06 -0.04 1.21 0.95 1qm1A11 ILE 139 HG23 -0.50 0.02 -0.09 -0.04 0.93 0.31 1qm1A11 ILE 139 HD13 -0.10 0.05 -0.25 -0.04 0.88 0.54 1qm1A11 HIS 140 H -0.17 0.24 -0.03 -0.55 8.41 7.90 1qm1A11 HIS 140 HA -0.10 0.08 0.66 -0.75 4.63 4.52 1qm1A11 HIS 140 HB2 -0.06 0.04 0.14 -0.04 3.26 3.35 1qm1A11 HIS 140 HB3 -0.02 -0.04 0.08 -0.04 3.20 3.18 1qm1A11 HIS 140 HD2 -0.02 -0.01 -0.01 -0.04 6.97 6.89 1qm1A11 HIS 140 HE1 -0.03 0.03 -0.05 -0.04 7.75 7.65 1qm1A11 PHE 141 H 0.02 0.17 -0.05 -0.55 8.34 7.92 1qm1A11 PHE 141 HA 0.07 0.21 0.52 -0.75 4.62 4.66 1qm1A11 PHE 141 HB2 0.08 -0.09 0.04 -0.04 3.15 3.14 1qm1A11 PHE 141 HB3 0.06 0.05 0.05 -0.04 3.06 3.19 1qm1A11 PHE 141 HD2 0.08 0.01 -0.03 -0.04 7.28 7.30 1qm1A11 PHE 141 HE2 0.12 0.05 0.02 -0.04 7.38 7.53 1qm1A11 PHE 141 HZ 0.05 0.14 0.09 -0.04 7.32 7.55 1qm1A11 GLY 142 H 0.11 0.00 -0.31 -0.55 8.43 7.69 1qm1A11 GLY 142 HA2 0.08 0.21 0.53 -0.51 4.01 4.32 1qm1A11 GLY 142 HA3 0.05 0.04 0.22 -0.51 4.01 3.82 1qm1A11 SER 143 H 0.15 0.01 -0.27 -0.55 8.46 7.80 1qm1A11 SER 143 HA 0.08 0.19 0.64 -0.75 4.49 4.64 1qm1A11 SER 143 HB2 0.16 -0.08 -0.01 -0.04 3.95 3.99 1qm1A11 SER 143 HB3 0.11 -0.07 0.06 -0.04 3.93 3.99 1qm1A11 ASP 144 H 0.07 0.33 0.05 -0.55 8.40 8.30 1qm1A11 ASP 144 HA 0.08 0.06 0.20 -0.75 4.63 4.21 1qm1A11 ASP 144 HB2 0.03 0.08 0.11 -0.04 2.71 2.89 1qm1A11 ASP 144 HB3 0.03 0.02 0.05 -0.04 2.70 2.75 1qm1A11 TYR 145 H 0.20 -0.03 -0.39 -0.55 8.29 7.52 1qm1A11 TYR 145 HA 0.04 0.24 0.82 -0.75 4.56 4.90 1qm1A11 TYR 145 HB2 0.03 0.06 0.05 -0.04 3.06 3.16 1qm1A11 TYR 145 HB3 0.04 -0.07 0.08 -0.04 2.98 2.98 1qm1A11 TYR 145 HD2 0.05 -0.02 -0.15 -0.04 7.15 6.98 1qm1A11 TYR 145 HE2 0.06 0.01 -0.04 -0.04 6.85 6.84 1qm1A11 GLU 146 H 0.27 0.02 -0.09 -0.55 8.60 8.26 1qm1A11 GLU 146 HA 0.24 0.11 0.32 -0.75 4.29 4.21 1qm1A11 GLU 146 HB2 0.13 0.02 0.14 -0.04 2.09 2.33 1qm1A11 GLU 146 HB3 0.01 0.03 0.03 -0.04 1.99 2.02 1qm1A11 GLU 146 HG2 0.05 0.07 0.02 -0.04 2.34 2.44 1qm1A11 GLU 146 HG3 0.16 0.04 0.01 -0.04 2.34 2.52 1qm1A11 ASP 147 H 0.19 0.71 0.00 -0.55 8.40 8.76 1qm1A11 ASP 147 HA 0.48 0.02 0.27 -0.75 4.63 4.65 1qm1A11 ASP 147 HB2 0.23 0.01 0.06 -0.04 2.71 2.97 1qm1A11 ASP 147 HB3 0.11 0.10 -0.06 -0.04 2.70 2.82 1qm1A11 ARG 148 H 0.08 0.17 -0.66 -0.55 8.46 7.49 1qm1A11 ARG 148 HA -0.03 0.04 0.51 -0.75 4.34 4.10 1qm1A11 ARG 148 HB2 -0.11 0.26 0.07 -0.04 1.90 2.08 1qm1A11 ARG 148 HB3 -0.10 -0.02 0.00 -0.04 1.80 1.64 1qm1A11 ARG 148 HG2 -0.05 -0.02 0.05 -0.04 1.67 1.61 1qm1A11 ARG 148 HG3 -0.02 -0.06 0.02 -0.04 1.67 1.57 1qm1A11 ARG 148 HD2 -0.01 0.01 0.10 -0.04 3.22 3.27 1qm1A11 ARG 148 HD3 -0.05 0.04 0.22 -0.04 3.22 3.39 1qm1A11 TYR 149 H 0.16 0.49 -0.32 -0.55 8.29 8.06 1qm1A11 TYR 149 HA -0.04 0.06 0.23 -0.75 4.56 4.04 1qm1A11 TYR 149 HB2 -0.01 0.05 0.18 -0.04 3.06 3.24 1qm1A11 TYR 149 HB3 0.04 -0.05 0.13 -0.04 2.98 3.06 1qm1A11 TYR 149 HD2 0.06 0.01 -0.10 -0.04 7.15 7.07 1qm1A11 TYR 149 HE2 0.08 0.01 -0.02 -0.04 6.85 6.89 1qm1A11 TYR 150 H 0.28 0.18 -0.08 -0.55 8.29 8.12 1qm1A11 TYR 150 HA -0.33 0.09 0.46 -0.75 4.56 4.02 1qm1A11 TYR 150 HB2 -0.16 -0.01 0.03 -0.04 3.06 2.87 1qm1A11 TYR 150 HB3 0.14 0.01 0.09 -0.04 2.98 3.19 1qm1A11 TYR 150 HD2 -0.52 -0.03 -0.06 -0.04 7.15 6.50 1qm1A11 TYR 150 HE2 -0.04 -0.01 -0.04 -0.04 6.85 6.72 1qm1A11 ARG 151 H -0.10 0.27 -0.26 -0.55 8.46 7.82 1qm1A11 ARG 151 HA -0.46 -0.01 0.34 -0.75 4.34 3.45 1qm1A11 ARG 151 HB2 -0.10 0.11 0.24 -0.04 1.90 2.11 1qm1A11 ARG 151 HB3 -0.11 0.05 0.06 -0.04 1.80 1.77 1qm1A11 ARG 151 HG2 -0.09 -0.00 -0.00 -0.04 1.67 1.53 1qm1A11 ARG 151 HG3 -0.18 -0.01 0.05 -0.04 1.67 1.49 1qm1A11 ARG 151 HD2 -0.10 0.01 -0.01 -0.04 3.22 3.07 1qm1A11 ARG 151 HD3 -0.22 -0.06 0.01 -0.04 3.22 2.92 1qm1A11 GLU 152 H -0.09 0.70 -0.12 -0.55 8.60 8.53 1qm1A11 GLU 152 HA -0.06 0.02 0.37 -0.75 4.29 3.86 1qm1A11 GLU 152 HB2 -0.11 0.10 0.10 -0.04 2.09 2.14 1qm1A11 GLU 152 HB3 -0.08 -0.03 0.08 -0.04 1.99 1.92 1qm1A11 GLU 152 HG2 -0.08 -0.05 0.03 -0.04 2.34 2.20 1qm1A11 GLU 152 HG3 -0.12 0.11 0.00 -0.04 2.34 2.30 1qm1A11 ASN 153 H -0.07 0.33 -0.45 -0.55 8.53 7.79 1qm1A11 ASN 153 HA 0.07 0.10 0.65 -0.75 4.76 4.84 1qm1A11 ASN 153 HB2 0.02 0.08 0.14 -0.04 2.88 3.08 1qm1A11 ASN 153 HB3 0.26 -0.11 0.15 -0.04 2.79 3.05 1qm1A11 ASN 153 HD21 0.04 0.63 0.14 -0.04 7.03 7.80 1qm1A11 ASN 153 HD22 -0.07 -0.08 -0.03 -0.04 7.74 7.52 1qm1A11 MET 154 H -0.10 0.48 -0.22 -0.55 8.47 8.09 1qm1A11 MET 154 HA 0.11 -0.00 0.03 -0.75 4.52 3.89 1qm1A11 MET 154 HB2 -0.33 -0.09 0.06 -0.04 2.15 1.76 1qm1A11 MET 154 HB3 -0.72 0.03 0.00 -0.04 2.03 1.30 1qm1A11 MET 154 HG2 -0.16 0.11 0.11 -0.04 2.63 2.66 1qm1A11 MET 154 HG3 -0.31 -0.03 -0.11 -0.04 2.56 2.07 1qm1A11 MET 154 HE3 -0.30 -0.03 -0.02 -0.04 2.10 1.72 1qm1A11 HIS 155 H 0.10 0.10 -0.31 -0.55 8.41 7.75 1qm1A11 HIS 155 HA 0.07 0.14 0.73 -0.75 4.63 4.82 1qm1A11 HIS 155 HB2 0.03 0.00 0.06 -0.04 3.26 3.31 1qm1A11 HIS 155 HB3 0.05 0.02 0.05 -0.04 3.20 3.27 1qm1A11 HIS 155 HD2 0.03 0.02 0.07 -0.04 6.97 7.05 1qm1A11 HIS 155 HE1 -0.01 -0.02 -0.01 -0.04 7.75 7.67 1qm1A11 ARG 156 H 0.21 0.33 -0.13 -0.55 8.46 8.32 1qm1A11 ARG 156 HA 0.21 0.19 0.86 -0.75 4.34 4.84 1qm1A11 ARG 156 HB2 0.19 -0.01 0.10 -0.04 1.90 2.14 1qm1A11 ARG 156 HB3 0.16 -0.03 -0.02 -0.04 1.80 1.86 1qm1A11 ARG 156 HG2 0.29 0.18 0.15 -0.04 1.67 2.24 1qm1A11 ARG 156 HG3 0.28 -0.04 -0.06 -0.04 1.67 1.80 1qm1A11 ARG 156 HD2 0.14 -0.04 0.03 -0.04 3.22 3.31 1qm1A11 ARG 156 HD3 0.11 0.00 0.01 -0.04 3.22 3.29 1qm1A11 TYR 157 H 0.39 0.35 0.11 -0.55 8.29 8.59 1qm1A11 TYR 157 HA 0.14 0.01 0.39 -0.75 4.56 4.35 1qm1A11 TYR 157 HB2 0.28 0.08 0.01 -0.04 3.06 3.39 1qm1A11 TYR 157 HB3 0.07 -0.00 -0.15 -0.04 2.98 2.85 1qm1A11 TYR 157 HD2 -0.12 0.02 -0.03 -0.04 7.15 6.98 1qm1A11 TYR 157 HE2 -0.06 -0.04 -0.08 -0.04 6.85 6.63 1qm1A11 PRO 158 HB2 -0.27 0.11 0.19 -0.04 2.28 2.27 1qm1A11 PRO 158 HB3 -0.74 0.03 0.10 -0.04 2.02 1.37 1qm1A11 PRO 158 HG2 -0.36 -0.01 0.07 -0.04 2.03 1.69 1qm1A11 PRO 158 HG3 -0.57 -0.01 0.06 -0.04 2.03 1.47 1qm1A11 PRO 158 HD2 -0.49 0.04 0.07 -0.04 3.68 3.25 1qm1A11 PRO 158 HD3 -0.87 0.09 0.18 -0.04 3.65 3.01 1qm1A11 PRO 158 HA -0.29 0.14 0.24 -0.51 4.44 4.02 1qm1A11 ASN 159 H 0.00 0.57 0.28 -0.55 8.53 8.83 1qm1A11 ASN 159 HA -0.00 0.01 0.23 -0.75 4.76 4.24 1qm1A11 ASN 159 HB2 0.04 0.14 0.05 -0.04 2.88 3.08 1qm1A11 ASN 159 HB3 0.02 -0.02 0.03 -0.04 2.79 2.79 1qm1A11 ASN 159 HD21 0.01 -0.07 0.08 -0.04 7.03 7.01 1qm1A11 ASN 159 HD22 0.00 0.59 0.17 -0.04 7.74 8.45 1qm1A11 GLN 160 H -0.07 0.27 -0.80 -0.55 8.47 7.32 1qm1A11 GLN 160 HA -0.07 0.13 0.46 -0.75 4.36 4.12 1qm1A11 GLN 160 HB2 -0.05 -0.05 -0.10 -0.04 2.15 1.90 1qm1A11 GLN 160 HB3 -0.12 -0.00 -0.10 -0.04 2.02 1.76 1qm1A11 GLN 160 HG2 -0.05 0.18 -0.22 -0.04 2.40 2.27 1qm1A11 GLN 160 HG3 -0.03 0.04 -0.12 -0.04 2.39 2.24 1qm1A11 GLN 160 HE21 -0.03 0.57 0.02 -0.04 6.97 7.48 1qm1A11 GLN 160 HE22 -0.01 -0.09 -0.06 -0.04 7.69 7.49 1qm1A11 VAL 161 H -0.12 0.24 0.06 -0.55 8.24 7.88 1qm1A11 VAL 161 HA -0.07 0.13 0.85 -0.75 4.13 4.29 1qm1A11 VAL 161 HB -0.06 0.02 -0.06 -0.04 2.12 1.99 1qm1A11 VAL 161 HG13 -0.09 0.06 -0.32 -0.04 0.97 0.58 1qm1A11 VAL 161 HG23 -0.12 0.00 -0.22 -0.04 0.95 0.57 1qm1A11 TYR 162 H 0.12 0.14 0.18 -0.55 8.29 8.18 1qm1A11 TYR 162 HA 0.19 0.20 0.74 -0.75 4.56 4.94 1qm1A11 TYR 162 HB2 -0.00 -0.05 0.10 -0.04 3.06 3.07 1qm1A11 TYR 162 HB3 0.09 0.00 -0.05 -0.04 2.98 2.99 1qm1A11 TYR 162 HD2 0.08 0.07 -0.10 -0.04 7.15 7.15 1qm1A11 TYR 162 HE2 0.06 0.02 -0.20 -0.04 6.85 6.69 1qm1A11 TYR 163 H 0.45 0.69 0.38 -0.55 8.29 9.26 1qm1A11 TYR 163 HA 0.10 0.07 0.60 -0.75 4.56 4.58 1qm1A11 TYR 163 HB2 0.29 -0.05 0.13 -0.04 3.06 3.38 1qm1A11 TYR 163 HB3 0.14 0.03 -0.32 -0.04 2.98 2.78 1qm1A11 TYR 163 HD2 0.17 0.04 -0.03 -0.04 7.15 7.28 1qm1A11 TYR 163 HE2 0.02 -0.05 -0.20 -0.04 6.85 6.58 1qm1A11 ARG 164 H 0.13 0.24 0.16 -0.55 8.46 8.43 1qm1A11 ARG 164 HA -0.21 0.15 0.68 -0.75 4.34 4.20 1qm1A11 ARG 164 HB2 -0.03 -0.09 0.02 -0.04 1.90 1.76 1qm1A11 ARG 164 HB3 0.03 0.14 -0.01 -0.04 1.80 1.92 1qm1A11 ARG 164 HG2 0.02 -0.03 -0.00 -0.04 1.67 1.62 1qm1A11 ARG 164 HG3 -0.08 0.05 0.09 -0.04 1.67 1.70 1qm1A11 ARG 164 HD2 -0.13 0.18 0.08 -0.04 3.22 3.31 1qm1A11 ARG 164 HD3 -0.13 -0.09 -0.21 -0.04 3.22 2.76 1qm1A11 PRO 165 HB2 -0.03 0.12 -0.03 -0.04 2.28 2.30 1qm1A11 PRO 165 HB3 -0.08 0.03 0.07 -0.04 2.02 1.99 1qm1A11 PRO 165 HG2 -0.02 0.02 -0.04 -0.04 2.03 1.95 1qm1A11 PRO 165 HG3 -0.05 0.06 0.03 -0.04 2.03 2.02 1qm1A11 PRO 165 HD2 -0.07 0.08 0.18 -0.04 3.68 3.82 1qm1A11 PRO 165 HD3 -0.16 0.15 0.13 -0.04 3.65 3.73 1qm1A11 PRO 165 HA -0.13 0.05 0.41 -0.51 4.44 4.26 1qm1A11 MET 166 H -0.04 0.10 0.12 -0.55 8.47 8.10 1qm1A11 MET 166 HA -0.06 0.00 0.43 -0.75 4.52 4.15 1qm1A11 MET 166 HB2 -0.23 0.01 0.02 -0.04 2.15 1.91 1qm1A11 MET 166 HB3 -0.26 0.01 0.10 -0.04 2.03 1.84 1qm1A11 MET 166 HG2 -0.01 -0.04 0.12 -0.04 2.63 2.65 1qm1A11 MET 166 HG3 -0.05 0.05 -0.05 -0.04 2.56 2.47 1qm1A11 MET 166 HE3 -0.39 -0.00 -0.01 -0.04 2.10 1.66 1qm1A11 ASP 167 H 0.08 0.06 -0.10 -0.55 8.40 7.90 1qm1A11 ASP 167 HA 0.03 0.12 0.42 -0.75 4.63 4.45 1qm1A11 ASP 167 HB2 0.05 0.11 -0.18 -0.04 2.71 2.66 1qm1A11 ASP 167 HB3 0.10 -0.09 0.14 -0.04 2.70 2.80 1qm1A11 GLU 168 H 0.14 0.31 0.10 -0.55 8.60 8.61 1qm1A11 GLU 168 HA 0.08 0.11 0.84 -0.75 4.29 4.56 1qm1A11 GLU 168 HB2 0.03 0.06 -0.20 -0.04 2.09 1.94 1qm1A11 GLU 168 HB3 0.03 0.03 0.13 -0.04 1.99 2.13 1qm1A11 GLU 168 HG2 0.00 -0.04 -0.09 -0.04 2.34 2.18 1qm1A11 GLU 168 HG3 0.02 0.01 0.04 -0.04 2.34 2.36 1qm1A11 TYR 169 H 0.18 0.15 0.14 -0.55 8.29 8.21 1qm1A11 TYR 169 HA 0.12 0.15 0.68 -0.75 4.56 4.75 1qm1A11 TYR 169 HB2 0.21 -0.08 -0.40 -0.04 3.06 2.75 1qm1A11 TYR 169 HB3 0.41 0.00 0.08 -0.04 2.98 3.43 1qm1A11 TYR 169 HD2 0.17 -0.02 0.05 -0.04 7.15 7.31 1qm1A11 TYR 169 HE2 0.06 -0.01 0.03 -0.04 6.85 6.89 1qm1A11 SER 170 H 0.10 0.02 0.11 -0.55 8.46 8.13 1qm1A11 SER 170 HA 0.06 0.03 0.31 -0.75 4.49 4.14 1qm1A11 SER 170 HB2 0.04 0.02 -0.11 -0.04 3.95 3.86 1qm1A11 SER 170 HB3 0.11 0.18 0.08 -0.04 3.93 4.25 1qm1A11 ASN 171 H 0.05 0.09 0.14 -0.55 8.53 8.26 1qm1A11 ASN 171 HA 0.05 0.16 0.48 -0.75 4.76 4.70 1qm1A11 ASN 171 HB2 0.02 0.06 0.13 -0.04 2.88 3.06 1qm1A11 ASN 171 HB3 0.02 -0.03 0.04 -0.04 2.79 2.78 1qm1A11 ASN 171 HD21 0.00 -0.02 0.02 -0.04 7.03 6.99 1qm1A11 ASN 171 HD22 0.01 0.08 0.07 -0.04 7.74 7.86 1qm1A11 GLN 172 H 0.01 0.19 0.15 -0.55 8.47 8.28 1qm1A11 GLN 172 HA -0.21 0.14 0.16 -0.75 4.36 3.70 1qm1A11 GLN 172 HB2 -0.01 0.02 0.20 -0.04 2.15 2.32 1qm1A11 GLN 172 HB3 -0.05 -0.00 0.13 -0.04 2.02 2.05 1qm1A11 GLN 172 HG2 -0.05 0.03 0.05 -0.04 2.40 2.40 1qm1A11 GLN 172 HG3 0.01 0.05 0.04 -0.04 2.39 2.45 1qm1A11 GLN 172 HE21 -0.43 -0.08 -0.00 -0.04 6.97 6.42 1qm1A11 GLN 172 HE22 -0.31 0.04 -0.08 -0.04 7.69 7.30 1qm1A11 ASN 173 H -0.02 0.14 0.06 -0.55 8.53 8.17 1qm1A11 ASN 173 HA -0.01 0.07 0.36 -0.75 4.76 4.43 1qm1A11 ASN 173 HB2 -0.01 -0.02 0.08 -0.04 2.88 2.89 1qm1A11 ASN 173 HB3 -0.01 0.06 -0.00 -0.04 2.79 2.79 1qm1A11 ASN 173 HD21 0.00 0.01 0.05 -0.04 7.03 7.05 1qm1A11 ASN 173 HD22 -0.01 0.03 0.01 -0.04 7.74 7.74 1qm1A11 ASN 174 H 0.02 0.17 -0.58 -0.55 8.53 7.58 1qm1A11 ASN 174 HA -0.01 0.07 0.61 -0.75 4.76 4.67 1qm1A11 ASN 174 HB2 0.05 0.06 0.09 -0.04 2.88 3.04 1qm1A11 ASN 174 HB3 0.03 0.03 0.02 -0.04 2.79 2.84 1qm1A11 ASN 174 HD21 -0.12 0.04 0.03 -0.04 7.03 6.93 1qm1A11 ASN 174 HD22 -0.08 0.02 -0.02 -0.04 7.74 7.62 1qm1A11 PHE 175 H 0.16 0.57 -0.02 -0.55 8.34 8.49 1qm1A11 PHE 175 HA 0.24 0.12 0.56 -0.75 4.62 4.79 1qm1A11 PHE 175 HB2 0.10 0.12 0.05 -0.04 3.15 3.38 1qm1A11 PHE 175 HB3 -0.23 0.11 0.11 -0.04 3.06 3.01 1qm1A11 PHE 175 HD2 -0.41 0.01 -0.04 -0.04 7.28 6.80 1qm1A11 PHE 175 HE2 -0.11 0.05 -0.04 -0.04 7.38 7.24 1qm1A11 PHE 175 HZ 0.23 0.02 -0.04 -0.04 7.32 7.49 1qm1A11 VAL 176 H 0.03 0.43 -0.14 -0.55 8.24 8.02 1qm1A11 VAL 176 HA -0.47 0.02 0.26 -0.75 4.13 3.19 1qm1A11 VAL 176 HB -0.03 0.07 -0.04 -0.04 2.12 2.07 1qm1A11 VAL 176 HG13 -0.01 -0.00 -0.01 -0.04 0.97 0.90 1qm1A11 VAL 176 HG23 0.01 -0.01 0.03 -0.04 0.95 0.93 1qm1A11 HIS 177 H 0.04 0.32 -0.55 -0.55 8.41 7.67 1qm1A11 HIS 177 HA -0.07 -0.01 0.27 -0.75 4.63 4.06 1qm1A11 HIS 177 HB2 -0.03 0.08 0.22 -0.04 3.26 3.49 1qm1A11 HIS 177 HB3 -0.02 0.14 0.13 -0.04 3.20 3.40 1qm1A11 HIS 177 HD2 -0.03 -0.00 0.05 -0.04 6.97 6.94 1qm1A11 HIS 177 HE1 -0.01 -0.01 -0.00 -0.04 7.75 7.68 1qm1A11 ASP 178 H -0.06 0.44 -0.31 -0.55 8.40 7.93 1qm1A11 ASP 178 HA -0.03 0.01 0.51 -0.75 4.63 4.37 1qm1A11 ASP 178 HB2 0.16 0.09 0.17 -0.04 2.71 3.09 1qm1A11 ASP 178 HB3 -0.05 0.04 0.08 -0.04 2.70 2.73 1qm1A11 CYS 179 H -0.43 0.35 -0.00 -0.55 8.50 7.88 1qm1A11 CYS 179 HA -0.09 0.16 0.49 -0.75 4.58 4.40 1qm1A11 CYS 179 HB2 -0.65 -0.02 0.11 -0.04 2.97 2.37 1qm1A11 CYS 179 HB3 -0.37 -0.01 0.18 -0.04 2.97 2.73 1qm1A11 VAL 180 H -0.17 0.77 -0.07 -0.55 8.24 8.23 1qm1A11 VAL 180 HA -0.11 -0.02 0.31 -0.75 4.13 3.56 1qm1A11 VAL 180 HB -0.13 0.12 0.09 -0.04 2.12 2.16 1qm1A11 VAL 180 HG13 -0.11 -0.02 -0.06 -0.04 0.97 0.74 1qm1A11 VAL 180 HG23 -0.08 -0.04 -0.16 -0.04 0.95 0.62 1qm1A11 ASN 181 H -0.17 0.54 -0.12 -0.55 8.53 8.24 1qm1A11 ASN 181 HA -0.15 -0.05 0.26 -0.75 4.76 4.06 1qm1A11 ASN 181 HB2 -0.26 0.17 0.21 -0.04 2.88 2.96 1qm1A11 ASN 181 HB3 -0.12 0.04 0.17 -0.04 2.79 2.84 1qm1A11 ASN 181 HD21 -0.11 -0.10 0.13 -0.04 7.03 6.90 1qm1A11 ASN 181 HD22 -0.09 -0.01 0.01 -0.04 7.74 7.60 1qm1A11 ILE 182 H -0.09 0.61 -0.10 -0.55 8.25 8.12 1qm1A11 ILE 182 HA -0.12 -0.02 0.39 -0.75 4.18 3.67 1qm1A11 ILE 182 HB -0.05 0.24 0.16 -0.04 1.89 2.20 1qm1A11 ILE 182 HG12 -0.05 -0.01 0.01 -0.04 1.49 1.41 1qm1A11 ILE 182 HG13 -0.17 -0.05 0.04 -0.04 1.21 0.98 1qm1A11 ILE 182 HG23 -0.35 -0.02 -0.08 -0.04 0.93 0.44 1qm1A11 ILE 182 HD13 -0.03 0.02 0.02 -0.04 0.88 0.84 1qm1A11 THR 183 H -0.04 0.62 -0.06 -0.55 8.28 8.25 1qm1A11 THR 183 HA 0.11 -0.02 0.51 -0.75 4.39 4.23 1qm1A11 THR 183 HB -0.07 0.11 0.26 -0.04 4.32 4.58 1qm1A11 THR 183 HG23 -0.07 -0.00 0.05 -0.04 1.22 1.17 1qm1A11 ILE 184 H -0.11 0.69 -0.02 -0.55 8.25 8.26 1qm1A11 ILE 184 HA -0.20 -0.00 0.35 -0.75 4.18 3.57 1qm1A11 ILE 184 HB -0.15 0.13 0.15 -0.04 1.89 1.99 1qm1A11 ILE 184 HG12 -0.26 -0.08 -0.02 -0.04 1.49 1.10 1qm1A11 ILE 184 HG13 -0.16 0.12 0.09 -0.04 1.21 1.21 1qm1A11 ILE 184 HG23 -0.24 -0.02 -0.04 -0.04 0.93 0.59 1qm1A11 ILE 184 HD13 -0.15 -0.03 -0.19 -0.04 0.88 0.47 1qm1A11 LYS 185 H -0.10 0.71 -0.03 -0.55 8.42 8.44 1qm1A11 LYS 185 HA -0.07 -0.06 0.39 -0.75 4.32 3.82 1qm1A11 LYS 185 HB2 -0.09 0.03 0.15 -0.04 1.87 1.92 1qm1A11 LYS 185 HB3 -0.10 0.10 0.20 -0.04 1.79 1.96 1qm1A11 LYS 185 HG2 -0.08 0.01 -0.08 -0.04 1.46 1.27 1qm1A11 LYS 185 HG3 -0.05 -0.08 0.03 -0.04 1.46 1.32 1qm1A11 LYS 185 HD2 -0.07 0.02 -0.02 -0.04 1.69 1.58 1qm1A11 LYS 185 HD3 -0.05 -0.01 -0.01 -0.04 1.68 1.56 1qm1A11 LYS 185 HE2 -0.04 -0.03 0.01 -0.04 2.99 2.89 1qm1A11 LYS 185 HE3 -0.06 0.01 0.02 -0.04 2.99 2.91 1qm1A11 GLN 186 H -0.06 0.68 -0.07 -0.55 8.47 8.47 1qm1A11 GLN 186 HA -0.05 -0.04 0.39 -0.75 4.36 3.90 1qm1A11 GLN 186 HB2 -0.02 0.21 0.25 -0.04 2.15 2.55 1qm1A11 GLN 186 HB3 0.04 -0.01 0.02 -0.04 2.02 2.02 1qm1A11 GLN 186 HG2 -0.20 -0.01 0.08 -0.04 2.40 2.22 1qm1A11 GLN 186 HG3 -0.33 -0.04 0.03 -0.04 2.39 2.01 1qm1A11 GLN 186 HE21 -0.11 -0.00 0.02 -0.04 6.97 6.83 1qm1A11 GLN 186 HE22 -0.08 -0.01 0.01 -0.04 7.69 7.58 1qm1A11 HIS 187 H 0.08 0.59 -0.10 -0.55 8.41 8.44 1qm1A11 HIS 187 HA 0.04 0.01 0.44 -0.75 4.63 4.36 1qm1A11 HIS 187 HB2 -0.07 0.11 0.17 -0.04 3.26 3.43 1qm1A11 HIS 187 HB3 -0.21 0.03 0.17 -0.04 3.20 3.14 1qm1A11 HIS 187 HD2 -0.18 -0.07 -0.05 -0.04 6.97 6.62 1qm1A11 HIS 187 HE1 0.09 0.16 -0.01 -0.04 7.75 7.94 1qm1A11 THR 188 H -0.03 0.77 0.06 -0.55 8.28 8.53 1qm1A11 THR 188 HA 0.37 -0.03 0.48 -0.75 4.39 4.45 1qm1A11 THR 188 HB -0.03 0.12 0.20 -0.04 4.32 4.57 1qm1A11 THR 188 HG23 0.12 -0.03 -0.05 -0.04 1.22 1.22 1qm1A11 VAL 189 H 0.01 0.80 0.01 -0.55 8.24 8.52 1qm1A11 VAL 189 HA 0.03 -0.01 0.18 -0.75 4.13 3.58 1qm1A11 VAL 189 HB -0.02 0.06 0.10 -0.04 2.12 2.22 1qm1A11 VAL 189 HG13 -0.01 -0.02 0.01 -0.04 0.97 0.91 1qm1A11 VAL 189 HG23 -0.02 -0.04 0.01 -0.04 0.95 0.85 1qm1A11 THR 190 H 0.00 0.53 -0.09 -0.55 8.28 8.17 1qm1A11 THR 190 HA -0.01 0.02 0.61 -0.75 4.39 4.26 1qm1A11 THR 190 HB -0.03 -0.03 0.01 -0.04 4.32 4.24 1qm1A11 THR 190 HG23 0.00 -0.01 0.06 -0.04 1.22 1.23 1qm1A11 THR 191 H 0.02 0.45 -0.19 -0.55 8.28 8.00 1qm1A11 THR 191 HA -0.05 -0.03 0.30 -0.75 4.39 3.87 1qm1A11 THR 191 HB 0.12 0.05 0.20 -0.04 4.32 4.65 1qm1A11 THR 191 HG23 -0.31 -0.01 0.05 -0.04 1.22 0.91 1qm1A11 THR 192 H 0.04 0.47 -0.14 -0.55 8.28 8.10 1qm1A11 THR 192 HA -0.01 0.04 0.42 -0.75 4.39 4.09 1qm1A11 THR 192 HB 0.01 -0.07 0.12 -0.04 4.32 4.33 1qm1A11 THR 192 HG23 0.04 0.01 -0.00 -0.04 1.22 1.23 1qm1A11 THR 193 H -0.01 0.55 -0.43 -0.55 8.28 7.85 1qm1A11 THR 193 HA -0.01 0.11 0.85 -0.75 4.39 4.59 1qm1A11 THR 193 HB -0.01 -0.07 0.17 -0.04 4.32 4.37 1qm1A11 THR 193 HG23 -0.01 0.02 -0.06 -0.04 1.22 1.13 1qm1A11 LYS 194 H -0.03 0.48 -0.09 -0.55 8.42 8.23 1qm1A11 LYS 194 HA -0.02 0.13 0.73 -0.75 4.32 4.40 1qm1A11 LYS 194 HB2 -0.06 0.06 0.19 -0.04 1.87 2.01 1qm1A11 LYS 194 HB3 -0.04 -0.04 0.18 -0.04 1.79 1.84 1qm1A11 LYS 194 HG2 -0.02 0.03 -0.08 -0.04 1.46 1.35 1qm1A11 LYS 194 HG3 -0.03 0.06 -0.19 -0.04 1.46 1.26 1qm1A11 LYS 194 HD2 -0.04 -0.01 -0.01 -0.04 1.69 1.59 1qm1A11 LYS 194 HD3 -0.02 -0.01 0.03 -0.04 1.68 1.63 1qm1A11 LYS 194 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.92 1qm1A11 LYS 194 HE3 -0.02 -0.01 -0.07 -0.04 2.99 2.86 1qm1A11 GLY 195 H -0.03 0.15 -0.42 -0.55 8.43 7.58 1qm1A11 GLY 195 HA2 -0.03 0.09 0.44 -0.51 4.01 4.00 1qm1A11 GLY 195 HA3 -0.03 0.02 0.19 -0.51 4.01 3.68 1qm1A11 GLU 196 H -0.08 0.38 -0.14 -0.55 8.60 8.21 1qm1A11 GLU 196 HA -0.09 0.08 0.72 -0.75 4.29 4.24 1qm1A11 GLU 196 HB2 -0.12 0.09 -0.18 -0.04 2.09 1.83 1qm1A11 GLU 196 HB3 -0.27 0.00 -0.01 -0.04 1.99 1.67 1qm1A11 GLU 196 HG2 -0.23 -0.01 -0.10 -0.04 2.34 1.96 1qm1A11 GLU 196 HG3 -0.26 -0.04 -0.24 -0.04 2.34 1.75 1qm1A11 ASN 197 H -0.07 0.20 0.09 -0.55 8.53 8.21 1qm1A11 ASN 197 HA -0.02 0.16 0.70 -0.75 4.76 4.85 1qm1A11 ASN 197 HB2 0.00 -0.05 0.13 -0.04 2.88 2.92 1qm1A11 ASN 197 HB3 0.02 0.02 -0.06 -0.04 2.79 2.72 1qm1A11 ASN 197 HD21 0.01 0.01 -0.03 -0.04 7.03 6.97 1qm1A11 ASN 197 HD22 -0.00 0.04 -0.08 -0.04 7.74 7.66 1qm1A11 PHE 198 H 0.06 0.29 0.01 -0.55 8.34 8.15 1qm1A11 PHE 198 HA 0.05 -0.00 0.65 -0.75 4.62 4.56 1qm1A11 PHE 198 HB2 -0.00 0.04 0.15 -0.04 3.15 3.29 1qm1A11 PHE 198 HB3 -0.00 -0.05 -0.00 -0.04 3.06 2.97 1qm1A11 PHE 198 HD2 0.04 -0.02 0.05 -0.04 7.28 7.31 1qm1A11 PHE 198 HE2 0.09 0.09 -0.10 -0.04 7.38 7.42 1qm1A11 PHE 198 HZ 0.15 0.06 -0.08 -0.04 7.32 7.41 1qm1A11 THR 199 H 0.13 0.10 0.18 -0.55 8.28 8.14 1qm1A11 THR 199 HA 0.05 0.21 0.50 -0.75 4.39 4.39 1qm1A11 THR 199 HB 0.00 -0.05 0.16 -0.04 4.32 4.39 1qm1A11 THR 199 HG23 0.05 0.08 0.07 -0.04 1.22 1.38 1qm1A11 GLU 200 H 0.00 0.22 0.15 -0.55 8.60 8.43 1qm1A11 GLU 200 HA -0.02 0.15 0.46 -0.75 4.29 4.13 1qm1A11 GLU 200 HB2 -0.01 0.07 0.14 -0.04 2.09 2.26 1qm1A11 GLU 200 HB3 -0.02 -0.01 0.09 -0.04 1.99 2.01 1qm1A11 GLU 200 HG2 -0.03 -0.02 -0.10 -0.04 2.34 2.15 1qm1A11 GLU 200 HG3 -0.02 0.02 0.07 -0.04 2.34 2.37 1qm1A11 THR 201 H -0.05 0.09 -0.18 -0.55 8.28 7.59 1qm1A11 THR 201 HA -0.10 0.12 0.41 -0.75 4.39 4.06 1qm1A11 THR 201 HB -0.16 -0.01 0.03 -0.04 4.32 4.14 1qm1A11 THR 201 HG23 -0.20 0.02 -0.07 -0.04 1.22 0.92 1qm1A11 ASP 202 H -0.05 0.08 -0.30 -0.55 8.40 7.58 1qm1A11 ASP 202 HA -0.03 0.05 0.39 -0.75 4.63 4.29 1qm1A11 ASP 202 HB2 0.18 -0.14 0.16 -0.04 2.71 2.88 1qm1A11 ASP 202 HB3 0.25 0.10 -0.01 -0.04 2.70 3.00 1qm1A11 VAL 203 H -0.03 0.49 -0.23 -0.55 8.24 7.92 1qm1A11 VAL 203 HA -0.19 0.01 0.34 -0.75 4.13 3.54 1qm1A11 VAL 203 HB -0.06 0.09 0.13 -0.04 2.12 2.25 1qm1A11 VAL 203 HG13 -0.10 -0.00 -0.05 -0.04 0.97 0.78 1qm1A11 VAL 203 HG23 -0.07 0.05 -0.05 -0.04 0.95 0.84 1qm1A11 LYS 204 H -0.07 0.60 -0.15 -0.55 8.42 8.25 1qm1A11 LYS 204 HA -0.04 0.00 0.34 -0.75 4.32 3.86 1qm1A11 LYS 204 HB2 -0.10 0.08 0.13 -0.04 1.87 1.94 1qm1A11 LYS 204 HB3 -0.06 -0.04 -0.01 -0.04 1.79 1.64 1qm1A11 LYS 204 HG2 -0.03 -0.02 0.01 -0.04 1.46 1.38 1qm1A11 LYS 204 HG3 -0.05 0.10 0.05 -0.04 1.46 1.53 1qm1A11 LYS 204 HD2 -0.03 -0.02 -0.09 -0.04 1.69 1.50 1qm1A11 LYS 204 HD3 -0.06 -0.09 -0.21 -0.04 1.68 1.28 1qm1A11 LYS 204 HE2 -0.05 0.01 -0.03 -0.04 2.99 2.89 1qm1A11 LYS 204 HE3 -0.02 0.01 -0.03 -0.04 2.99 2.92 1qm1A11 MET 205 H -0.10 0.49 -0.30 -0.55 8.47 8.02 1qm1A11 MET 205 HA -0.04 0.00 0.58 -0.75 4.52 4.31 1qm1A11 MET 205 HB2 0.02 0.10 0.22 -0.04 2.15 2.45 1qm1A11 MET 205 HB3 0.13 -0.09 0.03 -0.04 2.03 2.06 1qm1A11 MET 205 HG2 -1.22 -0.07 0.00 -0.04 2.63 1.30 1qm1A11 MET 205 HG3 -0.38 0.15 0.01 -0.04 2.56 2.30 1qm1A11 MET 205 HE3 -0.35 -0.01 -0.08 -0.04 2.10 1.62 1qm1A11 MET 206 H -0.05 0.77 0.11 -0.55 8.47 8.75 1qm1A11 MET 206 HA -0.14 -0.02 0.45 -0.75 4.52 4.05 1qm1A11 MET 206 HB2 -0.29 0.07 0.13 -0.04 2.15 2.02 1qm1A11 MET 206 HB3 -0.45 -0.01 0.08 -0.04 2.03 1.60 1qm1A11 MET 206 HG2 -1.07 0.00 0.03 -0.04 2.63 1.55 1qm1A11 MET 206 HG3 -0.33 0.01 0.08 -0.04 2.56 2.28 1qm1A11 MET 206 HE3 -1.30 0.01 -0.03 -0.04 2.10 0.74 1qm1A11 GLU 207 H -0.09 0.76 -0.11 -0.55 8.60 8.62 1qm1A11 GLU 207 HA -0.09 -0.03 0.22 -0.75 4.29 3.63 1qm1A11 GLU 207 HB2 -0.04 0.13 0.11 -0.04 2.09 2.25 1qm1A11 GLU 207 HB3 -0.04 -0.05 0.03 -0.04 1.99 1.90 1qm1A11 GLU 207 HG2 -0.11 -0.06 -0.03 -0.04 2.34 2.10 1qm1A11 GLU 207 HG3 -0.10 0.12 -0.03 -0.04 2.34 2.29 1qm1A11 ARG 208 H 0.07 0.43 -0.39 -0.55 8.46 8.02 1qm1A11 ARG 208 HA 0.01 0.06 0.78 -0.75 4.34 4.43 1qm1A11 ARG 208 HB2 0.23 0.16 0.18 -0.04 1.90 2.43 1qm1A11 ARG 208 HB3 -0.00 -0.07 -0.06 -0.04 1.80 1.62 1qm1A11 ARG 208 HG2 0.10 -0.04 0.02 -0.04 1.67 1.71 1qm1A11 ARG 208 HG3 0.04 -0.03 0.07 -0.04 1.67 1.71 1qm1A11 ARG 208 HD2 0.11 -0.03 0.00 -0.04 3.22 3.26 1qm1A11 ARG 208 HD3 0.08 -0.03 -0.08 -0.04 3.22 3.15 1qm1A11 VAL 209 H -0.01 0.42 0.06 -0.55 8.24 8.16 1qm1A11 VAL 209 HA -0.06 -0.00 0.33 -0.75 4.13 3.64 1qm1A11 VAL 209 HB -0.16 0.04 0.13 -0.04 2.12 2.08 1qm1A11 VAL 209 HG13 -0.18 0.04 -0.00 -0.04 0.97 0.79 1qm1A11 VAL 209 HG23 -0.31 -0.01 0.00 -0.04 0.95 0.59 1qm1A11 VAL 210 H -0.10 0.72 -0.06 -0.55 8.24 8.26 1qm1A11 VAL 210 HA -0.09 0.12 0.40 -0.75 4.13 3.80 1qm1A11 VAL 210 HB -0.11 0.00 -0.03 -0.04 2.12 1.94 1qm1A11 VAL 210 HG13 -0.10 0.00 -0.04 -0.04 0.97 0.79 1qm1A11 VAL 210 HG23 -0.20 -0.01 -0.06 -0.04 0.95 0.64 1qm1A11 GLU 211 H -0.05 0.29 -0.47 -0.55 8.60 7.82 1qm1A11 GLU 211 HA -0.04 -0.02 0.40 -0.75 4.29 3.88 1qm1A11 GLU 211 HB2 -0.03 0.26 0.24 -0.04 2.09 2.52 1qm1A11 GLU 211 HB3 -0.02 0.08 0.24 -0.04 1.99 2.24 1qm1A11 GLU 211 HG2 -0.02 -0.05 -0.02 -0.04 2.34 2.21 1qm1A11 GLU 211 HG3 -0.02 -0.07 0.04 -0.04 2.34 2.26 1qm1A11 GLN 212 H -0.04 0.56 -0.05 -0.55 8.47 8.39 1qm1A11 GLN 212 HA -0.03 -0.03 0.28 -0.75 4.36 3.83 1qm1A11 GLN 212 HB2 -0.04 0.14 0.10 -0.04 2.15 2.32 1qm1A11 GLN 212 HB3 -0.03 0.01 -0.02 -0.04 2.02 1.93 1qm1A11 GLN 212 HG2 -0.04 -0.04 0.04 -0.04 2.40 2.31 1qm1A11 GLN 212 HG3 -0.06 -0.02 -0.06 -0.04 2.39 2.21 1qm1A11 GLN 212 HE21 -0.05 0.02 -0.01 -0.04 6.97 6.90 1qm1A11 GLN 212 HE22 -0.04 -0.05 -0.01 -0.04 7.69 7.55 1qm1A11 MET 213 H -0.04 0.39 -0.36 -0.55 8.47 7.90 1qm1A11 MET 213 HA -0.03 0.02 0.51 -0.75 4.52 4.26 1qm1A11 MET 213 HB2 -0.06 0.07 0.10 -0.04 2.15 2.22 1qm1A11 MET 213 HB3 -0.05 -0.02 -0.02 -0.04 2.03 1.90 1qm1A11 MET 213 HG2 -0.02 -0.04 -0.03 -0.04 2.63 2.50 1qm1A11 MET 213 HG3 -0.03 0.14 0.05 -0.04 2.56 2.68 1qm1A11 MET 213 HE3 -0.05 -0.03 -0.19 -0.04 2.10 1.78 1qm1A11 CYS 214 H -0.04 0.70 -0.06 -0.55 8.50 8.55 1qm1A11 CYS 214 HA -0.04 0.01 0.46 -0.75 4.58 4.25 1qm1A11 CYS 214 HB2 -0.03 0.15 0.18 -0.04 2.97 3.22 1qm1A11 CYS 214 HB3 0.05 -0.11 0.01 -0.04 2.97 2.88 1qm1A11 ILE 215 H 0.00 0.66 -0.10 -0.55 8.25 8.27 1qm1A11 ILE 215 HA 0.06 -0.03 0.62 -0.75 4.18 4.08 1qm1A11 ILE 215 HB -0.00 0.15 0.14 -0.04 1.89 2.14 1qm1A11 ILE 215 HG12 -0.01 -0.01 -0.02 -0.04 1.49 1.41 1qm1A11 ILE 215 HG13 -0.01 -0.07 0.01 -0.04 1.21 1.10 1qm1A11 ILE 215 HG23 0.02 -0.01 -0.08 -0.04 0.93 0.82 1qm1A11 ILE 215 HD13 -0.01 -0.03 -0.13 -0.04 0.88 0.68 1qm1A11 THR 216 H -0.00 0.56 -0.07 -0.55 8.28 8.22 1qm1A11 THR 216 HA 0.00 -0.04 0.29 -0.75 4.39 3.89 1qm1A11 THR 216 HB -0.03 0.18 0.20 -0.04 4.32 4.63 1qm1A11 THR 216 HG23 -0.02 -0.01 -0.07 -0.04 1.22 1.08 1qm1A11 GLN 217 H -0.06 0.56 -0.17 -0.55 8.47 8.25 1qm1A11 GLN 217 HA -0.11 0.04 0.45 -0.75 4.36 3.99 1qm1A11 GLN 217 HB2 -0.27 0.10 0.10 -0.04 2.15 2.03 1qm1A11 GLN 217 HB3 -0.78 -0.03 -0.04 -0.04 2.02 1.13 1qm1A11 GLN 217 HG2 -0.12 0.02 -0.07 -0.04 2.40 2.19 1qm1A11 GLN 217 HG3 -0.21 0.04 0.00 -0.04 2.39 2.19 1qm1A11 GLN 217 HE21 -0.04 0.13 -0.06 -0.04 6.97 6.97 1qm1A11 GLN 217 HE22 0.00 -0.05 0.06 -0.04 7.69 7.67 1qm1A11 TYR 218 H 0.07 0.55 -0.19 -0.55 8.29 8.18 1qm1A11 TYR 218 HA -0.15 0.03 0.49 -0.75 4.56 4.18 1qm1A11 TYR 218 HB2 -0.12 0.05 0.14 -0.04 3.06 3.09 1qm1A11 TYR 218 HB3 -0.06 0.10 0.27 -0.04 2.98 3.26 1qm1A11 TYR 218 HD2 -0.89 0.04 -0.05 -0.04 7.15 6.21 1qm1A11 TYR 218 HE2 -0.33 -0.01 -0.04 -0.04 6.85 6.43 1qm1A11 GLU 219 H 0.12 0.79 0.01 -0.55 8.60 8.96 1qm1A11 GLU 219 HA -0.03 -0.04 0.44 -0.75 4.29 3.90 1qm1A11 GLU 219 HB2 0.03 0.18 0.11 -0.04 2.09 2.37 1qm1A11 GLU 219 HB3 0.01 -0.04 -0.00 -0.04 1.99 1.92 1qm1A11 GLU 219 HG2 0.16 0.02 0.06 -0.04 2.34 2.53 1qm1A11 GLU 219 HG3 0.05 -0.01 -0.05 -0.04 2.34 2.29 1qm1A11 ARG 220 H -0.02 0.64 -0.17 -0.55 8.46 8.36 1qm1A11 ARG 220 HA -0.01 -0.02 0.37 -0.75 4.34 3.93 1qm1A11 ARG 220 HB2 -0.03 0.11 0.16 -0.04 1.90 2.10 1qm1A11 ARG 220 HB3 -0.00 -0.06 0.08 -0.04 1.80 1.78 1qm1A11 ARG 220 HG2 -0.01 -0.07 0.06 -0.04 1.67 1.61 1qm1A11 ARG 220 HG3 -0.01 0.07 0.07 -0.04 1.67 1.76 1qm1A11 ARG 220 HD2 -0.03 -0.00 -0.24 -0.04 3.22 2.91 1qm1A11 ARG 220 HD3 -0.02 -0.06 -0.02 -0.04 3.22 3.08 1qm1A11 GLU 221 H -0.07 0.18 -0.95 -0.55 8.60 7.22 1qm1A11 GLU 221 HA 0.01 0.13 0.87 -0.75 4.29 4.55 1qm1A11 GLU 221 HB2 -0.06 0.15 0.20 -0.04 2.09 2.33 1qm1A11 GLU 221 HB3 -0.01 -0.09 0.09 -0.04 1.99 1.94 1qm1A11 GLU 221 HG2 0.12 0.10 -0.13 -0.04 2.34 2.40 1qm1A11 GLU 221 HG3 0.22 -0.05 0.00 -0.04 2.34 2.48 1qm1A11 SER 222 H -0.18 0.51 0.21 -0.55 8.46 8.45 1qm1A11 SER 222 HA -0.08 0.03 0.44 -0.75 4.49 4.12 1qm1A11 SER 222 HB2 -0.39 0.13 0.18 -0.04 3.95 3.83 1qm1A11 SER 222 HB3 -0.10 0.02 0.16 -0.04 3.93 3.97 1qm1A11 GLN 223 H -0.02 0.75 -0.00 -0.55 8.47 8.66 1qm1A11 GLN 223 HA 0.06 0.02 0.40 -0.75 4.36 4.08 1qm1A11 GLN 223 HB2 0.02 -0.01 0.01 -0.04 2.15 2.13 1qm1A11 GLN 223 HB3 0.01 0.01 0.06 -0.04 2.02 2.05 1qm1A11 GLN 223 HG2 0.00 0.02 -0.09 -0.04 2.40 2.28 1qm1A11 GLN 223 HG3 0.02 0.03 -0.14 -0.04 2.39 2.26 1qm1A11 GLN 223 HE21 0.01 0.27 0.11 -0.04 6.97 7.32 1qm1A11 GLN 223 HE22 0.00 -0.05 0.03 -0.04 7.69 7.63 1qm1A11 ALA 224 H 0.03 0.27 -0.52 -0.55 8.40 7.63 1qm1A11 ALA 224 HA 0.02 0.02 0.33 -0.75 4.34 3.95 1qm1A11 ALA 224 HB3 0.01 0.05 0.12 -0.04 1.41 1.55 1qm1A11 TYR 225 H 0.13 0.39 -0.16 -0.55 8.29 8.10 1qm1A11 TYR 225 HA -0.06 0.04 0.47 -0.75 4.56 4.25 1qm1A11 TYR 225 HB2 -0.06 -0.00 0.12 -0.04 3.06 3.08 1qm1A11 TYR 225 HB3 -0.02 0.09 0.13 -0.04 2.98 3.14 1qm1A11 TYR 225 HD2 -0.11 0.02 -0.13 -0.04 7.15 6.89 1qm1A11 TYR 225 HE2 -0.09 -0.00 -0.01 -0.04 6.85 6.71 1qm1A11 TYR 226 H 0.22 0.38 -0.17 -0.55 8.29 8.17 1qm1A11 TYR 226 HA 0.07 0.12 0.68 -0.75 4.56 4.68 1qm1A11 TYR 226 HB2 0.06 0.02 0.09 -0.04 3.06 3.18 1qm1A11 TYR 226 HB3 0.03 0.01 0.01 -0.04 2.98 2.98 1qm1A11 TYR 226 HD2 0.05 0.01 0.01 -0.04 7.15 7.17 1qm1A11 TYR 226 HE2 0.03 -0.02 0.00 -0.04 6.85 6.82 1qm1A11 GLN 227 H 0.08 0.39 -0.10 -0.55 8.47 8.30 1qm1A11 GLN 227 HA 0.05 -0.01 0.46 -0.75 4.36 4.11 1qm1A11 GLN 227 HB2 0.04 0.05 0.07 -0.04 2.15 2.26 1qm1A11 GLN 227 HB3 0.01 0.04 0.18 -0.04 2.02 2.21 1qm1A11 GLN 227 HG2 -0.00 0.02 -0.19 -0.04 2.40 2.18 1qm1A11 GLN 227 HG3 0.02 -0.04 0.02 -0.04 2.39 2.34 1qm1A11 GLN 227 HE21 -0.01 0.05 -0.01 -0.04 6.97 6.96 1qm1A11 GLN 227 HE22 0.00 -0.03 -0.02 -0.04 7.69 7.60 1qm1A11 ARG 228 H -0.06 0.56 -0.17 -0.55 8.46 8.24 1qm1A11 ARG 228 HA -0.06 -0.00 0.09 -0.75 4.34 3.62 1qm1A11 ARG 228 HB2 -0.11 -0.08 0.06 -0.04 1.90 1.73 1qm1A11 ARG 228 HB3 -0.10 0.08 0.10 -0.04 1.80 1.83 1qm1A11 ARG 228 HG2 -0.26 0.26 0.02 -0.04 1.67 1.64 1qm1A11 ARG 228 HG3 -0.23 -0.08 0.04 -0.04 1.67 1.36 1qm1A11 ARG 228 HD2 -0.25 -0.08 0.03 -0.04 3.22 2.88 1qm1A11 ARG 228 HD3 -0.29 -0.00 0.04 -0.04 3.22 2.92