============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TYR 8 0.840 10.992 -3.767 -5.729 -99.200 -91.000 HIS 20 0.900 -8.316 15.335 1.489 -99.200 -91.000 PHE 21 1.000 -10.272 7.869 -0.707 -99.200 -91.000 TYR 25 0.840 -20.213 3.388 -2.469 -99.200 -91.000 TYR 29 0.840 -15.883 -0.466 -0.610 -99.200 -91.000 TYR 30 0.840 -9.737 1.263 1.212 -99.200 -91.000 TYR 35 0.840 -10.820 -1.584 11.960 -99.200 -91.000 TYR 37 0.840 -5.488 0.829 4.676 -99.200 -91.000 TYR 42 0.840 5.576 -4.749 0.262 -99.200 -91.000 TYR 43 0.840 12.238 2.126 1.052 -99.200 -91.000 TYR 49 0.840 15.176 11.013 -9.991 -99.200 -91.000 PHE 55 1.000 6.970 11.412 -4.768 -99.200 -91.000 HIS 67 0.900 -3.355 -4.284 -0.554 -99.200 -91.000 PHE 78 1.000 -7.209 -10.456 -8.121 -99.200 -91.000 TYR 98 0.840 10.744 6.448 -0.730 -99.200 -91.000 TYR 105 0.840 19.745 13.604 4.329 -99.200 -91.000 TYR 106 0.840 16.601 15.447 -1.155 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xykA10 VAL 121 HA 0.01 -0.09 0.19 -0.75 4.13 3.49 1xykA10 VAL 121 HB 0.01 -0.02 0.03 -0.04 2.12 2.10 1xykA10 VAL 121 HG13 0.01 0.01 0.02 -0.04 0.97 0.97 1xykA10 VAL 121 HG23 0.01 0.01 -0.09 -0.04 0.95 0.84 1xykA10 VAL 122 H 0.02 0.12 0.04 -0.55 8.24 7.87 1xykA10 VAL 122 HA 0.02 -0.05 0.41 -0.75 4.13 3.75 1xykA10 VAL 122 HB 0.01 -0.00 0.11 -0.04 2.12 2.19 1xykA10 VAL 122 HG13 0.01 0.01 -0.04 -0.04 0.97 0.91 1xykA10 VAL 122 HG23 0.01 0.00 -0.01 -0.04 0.95 0.91 1xykA10 GLY 123 H 0.02 -0.05 0.33 -0.55 8.43 8.18 1xykA10 GLY 123 HA2 0.01 0.10 0.68 -0.51 4.01 4.29 1xykA10 GLY 123 HA3 0.01 0.15 0.42 -0.51 4.01 4.09 1xykA10 GLY 124 H 0.02 -0.09 0.16 -0.55 8.43 7.97 1xykA10 GLY 124 HA2 0.02 -0.05 0.35 -0.51 4.01 3.82 1xykA10 GLY 124 HA3 0.01 0.19 0.64 -0.51 4.01 4.34 1xykA10 LEU 125 H 0.01 0.18 0.20 -0.55 8.37 8.21 1xykA10 LEU 125 HA -0.03 0.22 0.71 -0.75 4.35 4.50 1xykA10 LEU 125 HB2 0.01 0.00 -0.01 -0.04 1.64 1.59 1xykA10 LEU 125 HB3 -0.09 -0.13 0.09 -0.04 1.64 1.48 1xykA10 LEU 125 HG 0.01 -0.01 -0.35 -0.04 1.64 1.25 1xykA10 LEU 125 HD13 -0.02 0.01 -0.08 -0.04 0.93 0.80 1xykA10 LEU 125 HD23 -0.08 0.05 0.04 -0.04 0.89 0.86 1xykA10 GLY 126 H -0.08 0.17 0.13 -0.55 8.43 8.10 1xykA10 GLY 126 HA2 0.00 0.12 0.30 -0.51 4.01 3.92 1xykA10 GLY 126 HA3 -0.02 0.01 0.33 -0.51 4.01 3.82 1xykA10 GLY 127 H 0.04 0.02 -0.54 -0.55 8.43 7.40 1xykA10 GLY 127 HA2 0.04 0.04 0.25 -0.51 4.01 3.84 1xykA10 GLY 127 HA3 0.05 0.11 0.45 -0.51 4.01 4.11 1xykA10 TYR 128 H 0.21 -0.08 -0.13 -0.55 8.29 7.73 1xykA10 TYR 128 HA 0.01 0.15 0.71 -0.75 4.56 4.67 1xykA10 TYR 128 HB2 0.01 -0.08 0.01 -0.04 3.06 2.95 1xykA10 TYR 128 HB3 0.13 0.02 0.07 -0.04 2.98 3.15 1xykA10 TYR 128 HD2 0.07 -0.02 -0.27 -0.04 7.15 6.89 1xykA10 TYR 128 HE2 0.05 0.01 -0.05 -0.04 6.85 6.82 1xykA10 MET 129 H 0.05 0.48 0.27 -0.55 8.47 8.72 1xykA10 MET 129 HA 0.01 0.15 0.65 -0.75 4.52 4.57 1xykA10 MET 129 HB2 -0.29 -0.06 0.05 -0.04 2.15 1.82 1xykA10 MET 129 HB3 -0.19 0.02 -0.01 -0.04 2.03 1.81 1xykA10 MET 129 HG2 -0.17 0.03 0.02 -0.04 2.63 2.47 1xykA10 MET 129 HG3 -0.16 0.03 -0.00 -0.04 2.56 2.39 1xykA10 MET 129 HE3 -1.15 -0.02 -0.23 -0.04 2.10 0.67 1xykA10 LEU 130 H 0.05 0.25 0.13 -0.55 8.37 8.25 1xykA10 LEU 130 HA 0.13 0.23 0.83 -0.75 4.35 4.78 1xykA10 LEU 130 HB2 0.23 0.00 -0.08 -0.04 1.64 1.76 1xykA10 LEU 130 HB3 0.09 -0.04 0.10 -0.04 1.64 1.75 1xykA10 LEU 130 HG 0.12 -0.05 -0.04 -0.04 1.64 1.63 1xykA10 LEU 130 HD13 0.04 0.01 -0.17 -0.04 0.93 0.76 1xykA10 LEU 130 HD23 -0.06 0.01 -0.01 -0.04 0.89 0.79 1xykA10 GLY 131 H 0.00 0.52 0.19 -0.55 8.43 8.60 1xykA10 GLY 131 HA2 0.12 0.09 0.59 -0.51 4.01 4.30 1xykA10 GLY 131 HA3 0.12 -0.03 0.31 -0.51 4.01 3.90 1xykA10 SER 132 H 0.05 0.07 0.15 -0.55 8.46 8.18 1xykA10 SER 132 HA 0.01 0.09 0.58 -0.75 4.49 4.43 1xykA10 SER 132 HB2 0.02 0.21 0.14 -0.04 3.95 4.28 1xykA10 SER 132 HB3 0.02 -0.01 0.14 -0.04 3.93 4.04 1xykA10 ALA 133 H 0.01 0.06 0.17 -0.55 8.40 8.09 1xykA10 ALA 133 HA 0.00 0.35 0.65 -0.75 4.34 4.58 1xykA10 ALA 133 HB3 -0.00 -0.01 0.04 -0.04 1.41 1.40 1xykA10 MET 134 H 0.01 0.32 0.20 -0.55 8.47 8.45 1xykA10 MET 134 HA 0.01 0.04 0.49 -0.75 4.52 4.31 1xykA10 MET 134 HB2 0.03 -0.03 0.07 -0.04 2.15 2.18 1xykA10 MET 134 HB3 0.02 0.05 0.00 -0.04 2.03 2.06 1xykA10 MET 134 HG2 0.02 0.03 -0.53 -0.04 2.63 2.12 1xykA10 MET 134 HG3 0.04 0.11 -0.09 -0.04 2.56 2.58 1xykA10 MET 134 HE3 0.02 0.03 -0.10 -0.04 2.10 2.02 1xykA10 SER 135 H 0.02 0.11 0.12 -0.55 8.46 8.16 1xykA10 SER 135 HA 0.01 0.08 0.64 -0.75 4.49 4.47 1xykA10 SER 135 HB2 0.01 -0.00 0.08 -0.04 3.95 3.99 1xykA10 SER 135 HB3 0.02 -0.01 0.02 -0.04 3.93 3.92 1xykA10 ARG 136 H 0.00 0.09 0.11 -0.55 8.46 8.12 1xykA10 ARG 136 HA 0.10 0.12 0.21 -0.75 4.34 4.02 1xykA10 ARG 136 HB2 -0.02 0.06 -0.10 -0.04 1.90 1.80 1xykA10 ARG 136 HB3 -0.18 0.11 0.07 -0.04 1.80 1.76 1xykA10 ARG 136 HG2 -0.05 -0.01 -0.15 -0.04 1.67 1.42 1xykA10 ARG 136 HG3 -0.01 -0.06 0.07 -0.04 1.67 1.63 1xykA10 ARG 136 HD2 0.02 -0.05 0.01 -0.04 3.22 3.16 1xykA10 ARG 136 HD3 0.03 0.00 -0.08 -0.04 3.22 3.13 1xykA10 PRO 137 HA 0.06 0.01 0.34 -0.51 4.44 4.34 1xykA10 PRO 137 HB2 0.04 -0.06 -0.06 -0.04 2.28 2.17 1xykA10 PRO 137 HB3 0.05 0.03 0.02 -0.04 2.02 2.07 1xykA10 PRO 137 HG2 0.12 -0.02 0.07 -0.04 2.03 2.16 1xykA10 PRO 137 HG3 0.08 0.01 -0.02 -0.04 2.03 2.07 1xykA10 PRO 137 HD2 0.36 0.06 0.09 -0.04 3.68 4.15 1xykA10 PRO 137 HD3 0.13 0.31 0.12 -0.04 3.65 4.18 1xykA10 LEU 138 H 0.03 0.19 0.17 -0.55 8.37 8.21 1xykA10 LEU 138 HA 0.12 0.07 0.76 -0.75 4.35 4.55 1xykA10 LEU 138 HB2 0.08 0.06 0.03 -0.04 1.64 1.77 1xykA10 LEU 138 HB3 0.02 0.03 0.16 -0.04 1.64 1.81 1xykA10 LEU 138 HG 0.02 -0.00 -0.01 -0.04 1.64 1.61 1xykA10 LEU 138 HD13 -0.06 -0.02 -0.18 -0.04 0.93 0.63 1xykA10 LEU 138 HD23 0.08 0.02 -0.06 -0.04 0.89 0.89 1xykA10 ILE 139 H -0.03 0.21 0.02 -0.55 8.25 7.89 1xykA10 ILE 139 HA -0.29 0.14 0.78 -0.75 4.18 4.06 1xykA10 ILE 139 HB -0.41 -0.04 -0.05 -0.04 1.89 1.35 1xykA10 ILE 139 HG12 -0.08 0.04 -0.08 -0.04 1.49 1.32 1xykA10 ILE 139 HG13 -0.11 0.03 -0.21 -0.04 1.21 0.89 1xykA10 ILE 139 HG23 -0.33 0.01 -0.11 -0.04 0.93 0.46 1xykA10 ILE 139 HD13 0.00 0.01 -0.26 -0.04 0.88 0.59 1xykA10 HIS 140 H -0.38 0.19 0.10 -0.55 8.41 7.77 1xykA10 HIS 140 HA -0.25 0.06 0.81 -0.75 4.63 4.49 1xykA10 HIS 140 HB2 -0.10 -0.04 -0.01 -0.04 3.26 3.08 1xykA10 HIS 140 HB3 -0.09 0.06 0.08 -0.04 3.20 3.21 1xykA10 HIS 140 HD2 -0.05 0.02 0.01 -0.04 6.97 6.91 1xykA10 HIS 140 HE1 -0.06 0.02 0.04 -0.04 7.75 7.70 1xykA10 PHE 141 H -0.04 0.14 0.17 -0.55 8.34 8.06 1xykA10 PHE 141 HA 0.02 0.24 0.76 -0.75 4.62 4.88 1xykA10 PHE 141 HB2 0.02 -0.09 0.04 -0.04 3.15 3.08 1xykA10 PHE 141 HB3 0.00 -0.00 0.09 -0.04 3.06 3.11 1xykA10 PHE 141 HD2 -0.01 -0.04 -0.02 -0.04 7.28 7.18 1xykA10 PHE 141 HE2 -0.07 0.03 0.00 -0.04 7.38 7.30 1xykA10 PHE 141 HZ -0.17 0.03 -0.03 -0.04 7.32 7.11 1xykA10 GLY 142 H 0.09 0.05 0.06 -0.55 8.43 8.08 1xykA10 GLY 142 HA2 0.02 0.03 0.33 -0.51 4.01 3.88 1xykA10 GLY 142 HA3 0.01 0.14 0.44 -0.51 4.01 4.09 1xykA10 ASN 143 H 0.14 0.06 -0.69 -0.55 8.53 7.50 1xykA10 ASN 143 HA 0.07 0.20 0.74 -0.75 4.76 5.02 1xykA10 ASN 143 HB2 0.11 -0.20 0.16 -0.04 2.88 2.91 1xykA10 ASN 143 HB3 0.07 0.17 0.12 -0.04 2.79 3.11 1xykA10 ASN 143 HD21 0.09 0.15 0.02 -0.04 7.03 7.25 1xykA10 ASN 143 HD22 0.06 0.02 -0.01 -0.04 7.74 7.77 1xykA10 ASP 144 H 0.11 0.06 0.17 -0.55 8.40 8.18 1xykA10 ASP 144 HA 0.10 0.21 0.83 -0.75 4.63 5.02 1xykA10 ASP 144 HB2 0.07 0.09 -0.12 -0.04 2.71 2.71 1xykA10 ASP 144 HB3 0.08 0.03 0.04 -0.04 2.70 2.81 1xykA10 TYR 145 H 0.19 -0.03 0.17 -0.55 8.29 8.06 1xykA10 TYR 145 HA 0.04 0.20 0.58 -0.75 4.56 4.62 1xykA10 TYR 145 HB2 0.00 0.09 0.12 -0.04 3.06 3.23 1xykA10 TYR 145 HB3 -0.01 -0.10 0.17 -0.04 2.98 3.00 1xykA10 TYR 145 HD2 -0.05 -0.03 -0.07 -0.04 7.15 6.97 1xykA10 TYR 145 HE2 -0.19 0.02 -0.04 -0.04 6.85 6.59 1xykA10 GLU 146 H 0.19 0.05 -0.06 -0.55 8.60 8.24 1xykA10 GLU 146 HA -0.07 0.12 0.31 -0.75 4.29 3.90 1xykA10 GLU 146 HB2 0.10 -0.05 0.11 -0.04 2.09 2.20 1xykA10 GLU 146 HB3 -0.13 0.06 -0.01 -0.04 1.99 1.87 1xykA10 GLU 146 HG2 -0.13 0.05 0.04 -0.04 2.34 2.25 1xykA10 GLU 146 HG3 0.07 -0.01 0.03 -0.04 2.34 2.39 1xykA10 ASP 147 H 0.11 -0.03 -0.42 -0.55 8.40 7.51 1xykA10 ASP 147 HA 0.30 0.11 0.39 -0.75 4.63 4.68 1xykA10 ASP 147 HB2 0.32 -0.06 0.07 -0.04 2.71 3.00 1xykA10 ASP 147 HB3 0.14 0.05 0.02 -0.04 2.70 2.87 1xykA10 ARG 148 H 0.04 0.39 -0.27 -0.55 8.46 8.06 1xykA10 ARG 148 HA 0.03 0.04 0.34 -0.75 4.34 3.99 1xykA10 ARG 148 HB2 0.01 0.18 0.19 -0.04 1.90 2.24 1xykA10 ARG 148 HB3 -0.04 0.03 -0.03 -0.04 1.80 1.71 1xykA10 ARG 148 HG2 -0.01 -0.01 0.03 -0.04 1.67 1.65 1xykA10 ARG 148 HG3 0.02 -0.02 0.03 -0.04 1.67 1.66 1xykA10 ARG 148 HD2 0.01 0.01 -0.00 -0.04 3.22 3.20 1xykA10 ARG 148 HD3 0.02 -0.00 0.01 -0.04 3.22 3.21 1xykA10 TYR 149 H -0.05 0.47 -0.29 -0.55 8.29 7.87 1xykA10 TYR 149 HA -0.17 0.03 0.36 -0.75 4.56 4.02 1xykA10 TYR 149 HB2 -0.63 -0.01 0.07 -0.04 3.06 2.44 1xykA10 TYR 149 HB3 -0.24 0.06 0.19 -0.04 2.98 2.95 1xykA10 TYR 149 HD2 -0.03 0.03 -0.03 -0.04 7.15 7.08 1xykA10 TYR 149 HE2 0.07 -0.03 -0.08 -0.04 6.85 6.77 1xykA10 TYR 150 H 0.19 0.46 -0.10 -0.55 8.29 8.28 1xykA10 TYR 150 HA -0.26 0.05 0.37 -0.75 4.56 3.97 1xykA10 TYR 150 HB2 -0.07 0.07 0.13 -0.04 3.06 3.15 1xykA10 TYR 150 HB3 0.04 0.06 0.00 -0.04 2.98 3.03 1xykA10 TYR 150 HD2 0.06 -0.00 -0.06 -0.04 7.15 7.11 1xykA10 TYR 150 HE2 -0.25 -0.01 -0.04 -0.04 6.85 6.52 1xykA10 ARG 151 H 0.10 0.52 -0.12 -0.55 8.46 8.40 1xykA10 ARG 151 HA 0.04 -0.03 0.24 -0.75 4.34 3.84 1xykA10 ARG 151 HB2 0.09 0.06 0.09 -0.04 1.90 2.10 1xykA10 ARG 151 HB3 0.02 0.04 0.15 -0.04 1.80 1.97 1xykA10 ARG 151 HG2 -0.01 0.00 -0.12 -0.04 1.67 1.50 1xykA10 ARG 151 HG3 -0.02 -0.02 0.02 -0.04 1.67 1.60 1xykA10 ARG 151 HD2 0.01 0.00 -0.03 -0.04 3.22 3.16 1xykA10 ARG 151 HD3 0.06 -0.01 -0.02 -0.04 3.22 3.21 1xykA10 GLU 152 H -0.08 0.52 -0.21 -0.55 8.60 8.29 1xykA10 GLU 152 HA -0.11 0.00 0.45 -0.75 4.29 3.87 1xykA10 GLU 152 HB2 -0.11 0.12 0.09 -0.04 2.09 2.14 1xykA10 GLU 152 HB3 -0.08 -0.04 0.07 -0.04 1.99 1.91 1xykA10 GLU 152 HG2 -0.04 -0.05 0.06 -0.04 2.34 2.27 1xykA10 GLU 152 HG3 -0.05 0.17 0.06 -0.04 2.34 2.48 1xykA10 ASN 153 H -0.21 0.41 -0.40 -0.55 8.53 7.79 1xykA10 ASN 153 HA -0.28 0.14 0.74 -0.75 4.76 4.61 1xykA10 ASN 153 HB2 -0.07 -0.05 0.13 -0.04 2.88 2.84 1xykA10 ASN 153 HB3 -0.09 0.02 -0.16 -0.04 2.79 2.52 1xykA10 ASN 153 HD21 -0.20 -0.04 -0.03 -0.04 7.03 6.72 1xykA10 ASN 153 HD22 -0.44 -0.01 0.01 -0.04 7.74 7.27 1xykA10 MET 154 H -0.24 0.34 0.02 -0.55 8.47 8.03 1xykA10 MET 154 HA 0.00 0.00 0.18 -0.75 4.52 3.95 1xykA10 MET 154 HB2 0.21 0.00 -0.01 -0.04 2.15 2.31 1xykA10 MET 154 HB3 0.08 -0.01 -0.01 -0.04 2.03 2.04 1xykA10 MET 154 HG2 -0.32 -0.08 -0.02 -0.04 2.63 2.16 1xykA10 MET 154 HG3 -0.08 -0.01 -0.19 -0.04 2.56 2.24 1xykA10 MET 154 HE3 0.06 -0.02 -0.02 -0.04 2.10 2.08 1xykA10 TYR 155 H -0.49 0.12 -0.53 -0.55 8.29 6.84 1xykA10 TYR 155 HA -0.27 0.09 0.65 -0.75 4.56 4.28 1xykA10 TYR 155 HB2 -0.11 0.02 0.11 -0.04 3.06 3.03 1xykA10 TYR 155 HB3 -0.10 -0.04 0.07 -0.04 2.98 2.87 1xykA10 TYR 155 HD2 -0.09 0.04 -0.09 -0.04 7.15 6.97 1xykA10 TYR 155 HE2 -0.06 -0.02 0.03 -0.04 6.85 6.76 1xykA10 ARG 156 H -0.03 0.49 -0.14 -0.55 8.46 8.23 1xykA10 ARG 156 HA -0.02 0.09 0.56 -0.75 4.34 4.22 1xykA10 ARG 156 HB2 -0.02 0.03 0.06 -0.04 1.90 1.93 1xykA10 ARG 156 HB3 0.00 -0.04 0.02 -0.04 1.80 1.73 1xykA10 ARG 156 HG2 0.07 -0.02 -0.04 -0.04 1.67 1.64 1xykA10 ARG 156 HG3 0.15 0.06 0.10 -0.04 1.67 1.93 1xykA10 ARG 156 HD2 -0.01 -0.03 -0.00 -0.04 3.22 3.14 1xykA10 ARG 156 HD3 -0.01 0.01 0.00 -0.04 3.22 3.18 1xykA10 TYR 157 H -0.40 0.09 -0.18 -0.55 8.29 7.26 1xykA10 TYR 157 HA 0.03 0.08 0.38 -0.75 4.56 4.29 1xykA10 TYR 157 HB2 0.19 0.01 0.04 -0.04 3.06 3.26 1xykA10 TYR 157 HB3 -0.03 -0.08 -0.02 -0.04 2.98 2.81 1xykA10 TYR 157 HD2 -0.07 0.05 -0.33 -0.04 7.15 6.75 1xykA10 TYR 157 HE2 0.15 -0.07 -0.10 -0.04 6.85 6.79 1xykA10 PRO 158 HA 0.00 0.07 0.55 -0.51 4.44 4.55 1xykA10 PRO 158 HB2 -0.06 0.05 0.04 -0.04 2.28 2.27 1xykA10 PRO 158 HB3 -0.06 0.06 0.10 -0.04 2.02 2.08 1xykA10 PRO 158 HG2 -0.47 -0.00 0.13 -0.04 2.03 1.64 1xykA10 PRO 158 HG3 -0.55 0.04 0.10 -0.04 2.03 1.57 1xykA10 PRO 158 HD2 -0.08 0.01 0.18 -0.04 3.68 3.75 1xykA10 PRO 158 HD3 -0.12 0.16 0.19 -0.04 3.65 3.84 1xykA10 ASP 159 H 0.02 0.16 0.15 -0.55 8.40 8.19 1xykA10 ASP 159 HA 0.16 0.15 0.61 -0.75 4.63 4.80 1xykA10 ASP 159 HB2 0.09 -0.04 0.04 -0.04 2.71 2.76 1xykA10 ASP 159 HB3 0.13 0.05 -0.08 -0.04 2.70 2.75 1xykA10 GLN 160 H -0.03 0.19 -0.27 -0.55 8.47 7.82 1xykA10 GLN 160 HA -0.04 0.34 0.65 -0.75 4.36 4.55 1xykA10 GLN 160 HB2 -0.13 -0.05 -0.11 -0.04 2.15 1.82 1xykA10 GLN 160 HB3 -0.10 0.12 -0.10 -0.04 2.02 1.90 1xykA10 GLN 160 HG2 -0.02 0.08 -0.58 -0.04 2.40 1.84 1xykA10 GLN 160 HG3 -0.02 -0.18 -0.30 -0.04 2.39 1.85 1xykA10 GLN 160 HE21 -0.02 0.51 -0.05 -0.04 6.97 7.38 1xykA10 GLN 160 HE22 0.01 -0.07 -0.05 -0.04 7.69 7.53 1xykA10 VAL 161 H -0.14 0.16 0.05 -0.55 8.24 7.76 1xykA10 VAL 161 HA -0.45 0.20 0.71 -0.75 4.13 3.83 1xykA10 VAL 161 HB 0.01 -0.06 0.07 -0.04 2.12 2.10 1xykA10 VAL 161 HG13 -0.02 0.03 -0.34 -0.04 0.97 0.60 1xykA10 VAL 161 HG23 0.01 0.01 -0.24 -0.04 0.95 0.69 1xykA10 TYR 162 H 0.14 0.27 0.13 -0.55 8.29 8.28 1xykA10 TYR 162 HA 0.24 0.18 0.72 -0.75 4.56 4.95 1xykA10 TYR 162 HB2 0.11 -0.08 -0.03 -0.04 3.06 3.01 1xykA10 TYR 162 HB3 0.20 0.13 0.03 -0.04 2.98 3.30 1xykA10 TYR 162 HD2 0.07 0.06 -0.03 -0.04 7.15 7.20 1xykA10 TYR 162 HE2 0.04 0.03 -0.07 -0.04 6.85 6.81 1xykA10 TYR 163 H 0.33 0.19 0.10 -0.55 8.29 8.36 1xykA10 TYR 163 HA 0.39 0.17 0.63 -0.75 4.56 5.00 1xykA10 TYR 163 HB2 0.33 -0.04 0.24 -0.04 3.06 3.54 1xykA10 TYR 163 HB3 0.35 0.09 -0.12 -0.04 2.98 3.26 1xykA10 TYR 163 HD2 0.04 0.00 -0.14 -0.04 7.15 7.02 1xykA10 TYR 163 HE2 -0.16 -0.02 -0.12 -0.04 6.85 6.51 1xykA10 ARG 164 H 0.29 0.27 0.26 -0.55 8.46 8.72 1xykA10 ARG 164 HA -0.23 0.19 0.55 -0.75 4.34 4.09 1xykA10 ARG 164 HB2 -0.03 -0.06 0.02 -0.04 1.90 1.80 1xykA10 ARG 164 HB3 -0.07 0.07 -0.16 -0.04 1.80 1.60 1xykA10 ARG 164 HG2 -0.22 0.02 -0.01 -0.04 1.67 1.41 1xykA10 ARG 164 HG3 -0.25 0.07 0.10 -0.04 1.67 1.55 1xykA10 ARG 164 HD2 -0.65 0.14 -0.07 -0.04 3.22 2.60 1xykA10 ARG 164 HD3 -0.82 -0.08 -0.16 -0.04 3.22 2.12 1xykA10 PRO 165 HA 0.00 0.04 0.56 -0.51 4.44 4.54 1xykA10 PRO 165 HB2 -0.05 0.07 0.11 -0.04 2.28 2.37 1xykA10 PRO 165 HB3 -0.09 0.04 0.08 -0.04 2.02 2.01 1xykA10 PRO 165 HG2 -0.07 0.07 0.10 -0.04 2.03 2.09 1xykA10 PRO 165 HG3 -0.09 0.07 0.07 -0.04 2.03 2.04 1xykA10 PRO 165 HD2 -0.11 0.13 0.09 -0.04 3.68 3.75 1xykA10 PRO 165 HD3 -0.18 0.14 0.14 -0.04 3.65 3.71 1xykA10 VAL 166 H 0.13 0.50 0.10 -0.55 8.24 8.42 1xykA10 VAL 166 HA 0.02 0.16 0.55 -0.75 4.13 4.11 1xykA10 VAL 166 HB 0.14 0.06 0.07 -0.04 2.12 2.34 1xykA10 VAL 166 HG13 0.30 0.03 0.12 -0.04 0.97 1.39 1xykA10 VAL 166 HG23 0.09 -0.09 -0.08 -0.04 0.95 0.83 1xykA10 ASP 167 H 0.02 0.07 -0.07 -0.55 8.40 7.88 1xykA10 ASP 167 HA -0.10 -0.01 0.22 -0.75 4.63 3.98 1xykA10 ASP 167 HB2 -0.07 0.16 -0.34 -0.04 2.71 2.43 1xykA10 ASP 167 HB3 -0.11 0.05 0.13 -0.04 2.70 2.74 1xykA10 GLN 168 H -0.08 -0.16 -0.43 -0.55 8.47 7.26 1xykA10 GLN 168 HA -0.19 0.23 0.84 -0.75 4.36 4.49 1xykA10 GLN 168 HB2 -0.29 -0.02 -0.11 -0.04 2.15 1.70 1xykA10 GLN 168 HB3 -0.60 -0.04 -0.02 -0.04 2.02 1.32 1xykA10 GLN 168 HG2 -0.16 0.03 -0.00 -0.04 2.40 2.23 1xykA10 GLN 168 HG3 -0.13 0.21 -0.23 -0.04 2.39 2.21 1xykA10 GLN 168 HE21 -0.12 0.08 0.00 -0.04 6.97 6.89 1xykA10 GLN 168 HE22 -0.10 -0.05 -0.01 -0.04 7.69 7.50 1xykA10 TYR 169 H -0.01 -0.05 -0.07 -0.55 8.29 7.61 1xykA10 TYR 169 HA -0.06 0.30 0.76 -0.75 4.56 4.80 1xykA10 TYR 169 HB2 0.04 -0.03 0.06 -0.04 3.06 3.08 1xykA10 TYR 169 HB3 0.00 -0.16 0.10 -0.04 2.98 2.88 1xykA10 TYR 169 HD2 0.02 0.03 0.01 -0.04 7.15 7.17 1xykA10 TYR 169 HE2 0.02 0.03 -0.02 -0.04 6.85 6.85 1xykA10 SER 170 H -0.24 0.24 -0.13 -0.55 8.46 7.78 1xykA10 SER 170 HA -0.08 0.03 0.59 -0.75 4.49 4.27 1xykA10 SER 170 HB2 -0.40 0.05 -0.00 -0.04 3.95 3.56 1xykA10 SER 170 HB3 -0.16 0.06 -0.05 -0.04 3.93 3.74 1xykA10 ASN 171 H -0.58 0.14 0.11 -0.55 8.53 7.65 1xykA10 ASN 171 HA -1.69 0.02 0.25 -0.75 4.76 2.58 1xykA10 ASN 171 HB2 -0.17 0.12 -0.31 -0.04 2.88 2.49 1xykA10 ASN 171 HB3 -0.24 0.03 0.11 -0.04 2.79 2.66 1xykA10 ASN 171 HD21 -0.07 0.02 0.01 -0.04 7.03 6.95 1xykA10 ASN 171 HD22 0.02 0.03 -0.05 -0.04 7.74 7.70 1xykA10 GLN 172 H -0.62 0.07 -0.53 -0.55 8.47 6.84 1xykA10 GLN 172 HA -0.15 0.19 0.31 -0.75 4.36 3.96 1xykA10 GLN 172 HB2 -0.07 0.16 -0.06 -0.04 2.15 2.14 1xykA10 GLN 172 HB3 -0.10 -0.18 0.11 -0.04 2.02 1.80 1xykA10 GLN 172 HG2 -0.60 0.01 0.05 -0.04 2.40 1.82 1xykA10 GLN 172 HG3 -0.19 -0.05 0.07 -0.04 2.39 2.18 1xykA10 GLN 172 HE21 -0.05 -0.00 0.02 -0.04 6.97 6.90 1xykA10 GLN 172 HE22 0.07 0.05 0.01 -0.04 7.69 7.77 1xykA10 ASN 173 H 0.01 0.00 0.10 -0.55 8.53 8.10 1xykA10 ASN 173 HA 0.17 0.29 0.88 -0.75 4.76 5.35 1xykA10 ASN 173 HB2 -0.00 0.12 -0.00 -0.04 2.88 2.95 1xykA10 ASN 173 HB3 -0.03 -0.09 0.17 -0.04 2.79 2.80 1xykA10 ASN 173 HD21 -0.01 -0.05 -0.06 -0.04 7.03 6.86 1xykA10 ASN 173 HD22 -0.01 0.02 -0.09 -0.04 7.74 7.62 1xykA10 ASN 174 H 0.01 0.19 0.16 -0.55 8.53 8.34 1xykA10 ASN 174 HA -0.01 0.07 0.37 -0.75 4.76 4.43 1xykA10 ASN 174 HB2 0.01 0.01 0.11 -0.04 2.88 2.97 1xykA10 ASN 174 HB3 -0.01 0.07 0.11 -0.04 2.79 2.92 1xykA10 ASN 174 HD21 0.03 0.07 -0.03 -0.04 7.03 7.07 1xykA10 ASN 174 HD22 -0.05 0.02 0.04 -0.04 7.74 7.71 1xykA10 PHE 175 H 0.33 -0.01 -0.48 -0.55 8.34 7.62 1xykA10 PHE 175 HA -0.10 0.10 0.42 -0.75 4.62 4.29 1xykA10 PHE 175 HB2 -0.24 0.06 0.09 -0.04 3.15 3.01 1xykA10 PHE 175 HB3 -0.05 0.04 0.05 -0.04 3.06 3.05 1xykA10 PHE 175 HD2 -0.16 -0.10 -0.33 -0.04 7.28 6.65 1xykA10 PHE 175 HE2 -0.06 0.13 -0.18 -0.04 7.38 7.24 1xykA10 PHE 175 HZ -0.03 0.06 -0.09 -0.04 7.32 7.22 1xykA10 VAL 176 H -0.60 0.35 -0.37 -0.55 8.24 7.08 1xykA10 VAL 176 HA -0.51 0.20 0.84 -0.75 4.13 3.90 1xykA10 VAL 176 HB -0.27 0.01 0.06 -0.04 2.12 1.87 1xykA10 VAL 176 HG13 -0.78 0.02 -0.04 -0.04 0.97 0.13 1xykA10 VAL 176 HG23 -0.23 -0.02 0.11 -0.04 0.95 0.77 1xykA10 ARG 177 H -0.15 0.21 0.07 -0.55 8.46 8.04 1xykA10 ARG 177 HA -0.07 0.05 0.24 -0.75 4.34 3.80 1xykA10 ARG 177 HB2 -0.05 0.03 0.12 -0.04 1.90 1.96 1xykA10 ARG 177 HB3 -0.04 -0.03 0.12 -0.04 1.80 1.81 1xykA10 ARG 177 HG2 -0.04 -0.00 0.05 -0.04 1.67 1.64 1xykA10 ARG 177 HG3 -0.03 0.03 0.01 -0.04 1.67 1.63 1xykA10 ARG 177 HD2 -0.01 -0.01 -0.07 -0.04 3.22 3.09 1xykA10 ARG 177 HD3 -0.02 0.03 -0.54 -0.04 3.22 2.65 1xykA10 ASP 178 H -0.05 0.64 -0.23 -0.55 8.40 8.20 1xykA10 ASP 178 HA 0.00 0.04 0.68 -0.75 4.63 4.60 1xykA10 ASP 178 HB2 0.02 -0.04 0.00 -0.04 2.71 2.65 1xykA10 ASP 178 HB3 0.04 0.09 0.04 -0.04 2.70 2.82 1xykA10 CYS 179 H -0.07 0.34 -0.14 -0.55 8.50 8.09 1xykA10 CYS 179 HA 0.09 0.12 0.87 -0.75 4.58 4.91 1xykA10 CYS 179 HB2 -0.17 0.22 0.27 -0.04 2.97 3.25 1xykA10 CYS 179 HB3 -0.04 -0.05 0.09 -0.04 2.97 2.92 1xykA10 VAL 180 H -0.07 0.63 -0.05 -0.55 8.24 8.21 1xykA10 VAL 180 HA -0.00 0.02 0.06 -0.75 4.13 3.46 1xykA10 VAL 180 HB -0.06 0.08 -0.02 -0.04 2.12 2.09 1xykA10 VAL 180 HG13 -0.03 -0.01 -0.03 -0.04 0.97 0.86 1xykA10 VAL 180 HG23 -0.09 0.02 -0.10 -0.04 0.95 0.74 1xykA10 ASN 181 H -0.02 0.24 -0.24 -0.55 8.53 7.96 1xykA10 ASN 181 HA -0.03 0.04 0.19 -0.75 4.76 4.21 1xykA10 ASN 181 HB2 -0.04 0.01 -0.01 -0.04 2.88 2.80 1xykA10 ASN 181 HB3 -0.03 0.07 0.13 -0.04 2.79 2.92 1xykA10 ASN 181 HD21 -0.01 -0.01 0.03 -0.04 7.03 7.00 1xykA10 ASN 181 HD22 0.02 0.02 0.10 -0.04 7.74 7.83 1xykA10 ILE 182 H -0.08 0.21 0.00 -0.55 8.25 7.84 1xykA10 ILE 182 HA -0.17 0.04 0.53 -0.75 4.18 3.83 1xykA10 ILE 182 HB -0.37 0.13 0.09 -0.04 1.89 1.71 1xykA10 ILE 182 HG12 -0.20 -0.05 0.06 -0.04 1.49 1.26 1xykA10 ILE 182 HG13 -0.78 0.05 0.03 -0.04 1.21 0.46 1xykA10 ILE 182 HG23 -0.79 -0.00 -0.07 -0.04 0.93 0.03 1xykA10 ILE 182 HD13 -0.23 0.00 0.01 -0.04 0.88 0.62 1xykA10 THR 183 H 0.03 0.32 -0.36 -0.55 8.28 7.73 1xykA10 THR 183 HA 0.29 0.04 0.43 -0.75 4.39 4.39 1xykA10 THR 183 HB 0.10 0.03 0.08 -0.04 4.32 4.50 1xykA10 THR 183 HG23 0.20 -0.00 0.01 -0.04 1.22 1.39 1xykA10 VAL 184 H 0.05 0.78 0.08 -0.55 8.24 8.60 1xykA10 VAL 184 HA 0.12 0.01 0.42 -0.75 4.13 3.93 1xykA10 VAL 184 HB 0.01 0.04 0.12 -0.04 2.12 2.26 1xykA10 VAL 184 HG13 -0.03 0.02 0.03 -0.04 0.97 0.95 1xykA10 VAL 184 HG23 -0.03 -0.02 0.01 -0.04 0.95 0.87 1xykA10 LYS 185 H -0.02 0.62 -0.20 -0.55 8.42 8.26 1xykA10 LYS 185 HA -0.04 -0.03 0.50 -0.75 4.32 4.00 1xykA10 LYS 185 HB2 -0.09 0.08 0.27 -0.04 1.87 2.09 1xykA10 LYS 185 HB3 -0.08 -0.03 0.06 -0.04 1.79 1.70 1xykA10 LYS 185 HG2 -0.07 -0.04 0.04 -0.04 1.46 1.35 1xykA10 LYS 185 HG3 -0.06 0.01 0.06 -0.04 1.46 1.43 1xykA10 LYS 185 HD2 -0.06 -0.04 -0.05 -0.04 1.69 1.50 1xykA10 LYS 185 HD3 -0.08 -0.03 -0.26 -0.04 1.68 1.28 1xykA10 LYS 185 HE2 -0.10 0.02 0.01 -0.04 2.99 2.87 1xykA10 LYS 185 HE3 -0.06 -0.00 -0.01 -0.04 2.99 2.88 1xykA10 GLN 186 H -0.07 0.73 0.00 -0.55 8.47 8.58 1xykA10 GLN 186 HA -0.07 -0.01 0.35 -0.75 4.36 3.88 1xykA10 GLN 186 HB2 -0.41 0.09 0.14 -0.04 2.15 1.93 1xykA10 GLN 186 HB3 -0.35 -0.02 0.10 -0.04 2.02 1.70 1xykA10 GLN 186 HG2 -0.21 -0.06 0.04 -0.04 2.40 2.13 1xykA10 GLN 186 HG3 -0.33 0.23 0.11 -0.04 2.39 2.36 1xykA10 GLN 186 HE21 -1.97 0.08 -0.06 -0.04 6.97 4.98 1xykA10 GLN 186 HE22 -0.67 -0.03 -0.05 -0.04 7.69 6.89 1xykA10 HIS 187 H 0.18 0.53 -0.27 -0.55 8.41 8.30 1xykA10 HIS 187 HA 0.11 0.07 0.58 -0.75 4.63 4.63 1xykA10 HIS 187 HB2 0.12 0.10 0.08 -0.04 3.26 3.53 1xykA10 HIS 187 HB3 0.08 0.04 0.19 -0.04 3.20 3.46 1xykA10 HIS 187 HD2 0.08 -0.00 -0.00 -0.04 6.97 7.00 1xykA10 HIS 187 HE1 0.12 -0.00 0.00 -0.04 7.75 7.82 1xykA10 THR 188 H 0.12 0.81 0.13 -0.55 8.28 8.79 1xykA10 THR 188 HA 0.19 -0.01 0.41 -0.75 4.39 4.22 1xykA10 THR 188 HB -0.00 0.19 0.20 -0.04 4.32 4.66 1xykA10 THR 188 HG23 -0.10 0.03 0.04 -0.04 1.22 1.14 1xykA10 VAL 189 H 0.07 0.67 -0.07 -0.55 8.24 8.36 1xykA10 VAL 189 HA 0.10 0.01 0.51 -0.75 4.13 4.00 1xykA10 VAL 189 HB 0.01 0.07 0.07 -0.04 2.12 2.23 1xykA10 VAL 189 HG13 0.02 -0.00 -0.07 -0.04 0.97 0.87 1xykA10 VAL 189 HG23 -0.01 -0.02 0.00 -0.04 0.95 0.89 1xykA10 THR 190 H 0.11 0.32 -0.43 -0.55 8.28 7.73 1xykA10 THR 190 HA 0.06 0.04 0.42 -0.75 4.39 4.16 1xykA10 THR 190 HB 0.16 0.09 0.36 -0.04 4.32 4.89 1xykA10 THR 190 HG23 0.08 -0.03 -0.08 -0.04 1.22 1.15 1xykA10 THR 191 H 0.17 0.52 -0.09 -0.55 8.28 8.34 1xykA10 THR 191 HA 0.07 -0.00 0.38 -0.75 4.39 4.08 1xykA10 THR 191 HB 0.02 0.01 -0.05 -0.04 4.32 4.26 1xykA10 THR 191 HG23 0.14 -0.00 -0.00 -0.04 1.22 1.32 1xykA10 THR 192 H 0.15 0.43 -0.21 -0.55 8.28 8.10 1xykA10 THR 192 HA 0.03 -0.02 0.45 -0.75 4.39 4.10 1xykA10 THR 192 HB 0.11 0.15 0.17 -0.04 4.32 4.71 1xykA10 THR 192 HG23 0.12 -0.04 0.00 -0.04 1.22 1.27 1xykA10 THR 193 H 0.06 0.52 -0.28 -0.55 8.28 8.02 1xykA10 THR 193 HA 0.03 -0.00 0.55 -0.75 4.39 4.21 1xykA10 THR 193 HB 0.04 0.16 0.21 -0.04 4.32 4.69 1xykA10 THR 193 HG23 0.02 -0.03 -0.07 -0.04 1.22 1.11 1xykA10 LYS 194 H 0.03 0.27 -0.26 -0.55 8.42 7.91 1xykA10 LYS 194 HA 0.01 0.08 0.55 -0.75 4.32 4.21 1xykA10 LYS 194 HB2 0.03 -0.07 0.18 -0.04 1.87 1.97 1xykA10 LYS 194 HB3 0.02 -0.05 -0.03 -0.04 1.79 1.68 1xykA10 LYS 194 HG2 0.03 0.07 -0.08 -0.04 1.46 1.44 1xykA10 LYS 194 HG3 0.04 -0.09 -0.12 -0.04 1.46 1.25 1xykA10 LYS 194 HD2 0.01 0.02 -0.02 -0.04 1.69 1.66 1xykA10 LYS 194 HD3 0.02 -0.00 -0.05 -0.04 1.68 1.61 1xykA10 LYS 194 HE2 0.02 -0.02 -0.04 -0.04 2.99 2.91 1xykA10 LYS 194 HE3 0.01 -0.01 -0.05 -0.04 2.99 2.90 1xykA10 GLY 195 H -0.00 0.36 0.16 -0.55 8.43 8.40 1xykA10 GLY 195 HA2 -0.03 0.02 0.31 -0.51 4.01 3.80 1xykA10 GLY 195 HA3 -0.01 0.10 0.72 -0.51 4.01 4.30 1xykA10 GLU 196 H -0.06 0.51 0.24 -0.55 8.60 8.74 1xykA10 GLU 196 HA -0.06 0.04 0.45 -0.75 4.29 3.96 1xykA10 GLU 196 HB2 -0.01 0.14 0.01 -0.04 2.09 2.18 1xykA10 GLU 196 HB3 -0.01 -0.03 0.02 -0.04 1.99 1.93 1xykA10 GLU 196 HG2 0.01 -0.01 -0.00 -0.04 2.34 2.30 1xykA10 GLU 196 HG3 -0.03 0.18 -0.07 -0.04 2.34 2.39 1xykA10 ASN 197 H -0.11 0.08 0.11 -0.55 8.53 8.07 1xykA10 ASN 197 HA -0.65 0.22 0.64 -0.75 4.76 4.22 1xykA10 ASN 197 HB2 -0.14 -0.00 0.06 -0.04 2.88 2.75 1xykA10 ASN 197 HB3 -0.16 0.06 0.10 -0.04 2.79 2.75 1xykA10 ASN 197 HD21 -0.16 -0.03 -0.14 -0.04 7.03 6.65 1xykA10 ASN 197 HD22 -0.15 0.02 -0.03 -0.04 7.74 7.54 1xykA10 PHE 198 H -0.43 0.17 0.18 -0.55 8.34 7.71 1xykA10 PHE 198 HA 0.00 0.13 0.82 -0.75 4.62 4.82 1xykA10 PHE 198 HB2 0.00 -0.02 0.05 -0.04 3.15 3.14 1xykA10 PHE 198 HB3 -0.01 0.01 0.05 -0.04 3.06 3.07 1xykA10 PHE 198 HD2 -0.00 0.00 -0.02 -0.04 7.28 7.22 1xykA10 PHE 198 HE2 0.01 0.13 0.01 -0.04 7.38 7.48 1xykA10 PHE 198 HZ 0.01 0.06 -0.00 -0.04 7.32 7.34 1xykA10 THR 199 H 0.13 0.25 0.20 -0.55 8.28 8.30 1xykA10 THR 199 HA 0.07 0.19 0.81 -0.75 4.39 4.71 1xykA10 THR 199 HB 0.09 -0.31 -0.01 -0.04 4.32 4.04 1xykA10 THR 199 HG23 0.07 0.06 -0.14 -0.04 1.22 1.17 1xykA10 GLU 200 H 0.03 0.22 0.18 -0.55 8.60 8.48 1xykA10 GLU 200 HA 0.01 0.16 0.48 -0.75 4.29 4.19 1xykA10 GLU 200 HB2 -0.00 -0.00 0.11 -0.04 2.09 2.15 1xykA10 GLU 200 HB3 -0.01 0.06 -0.02 -0.04 1.99 1.97 1xykA10 GLU 200 HG2 0.00 0.02 -0.02 -0.04 2.34 2.30 1xykA10 GLU 200 HG3 0.01 0.03 0.01 -0.04 2.34 2.35 1xykA10 THR 201 H 0.00 0.03 0.00 -0.55 8.28 7.76 1xykA10 THR 201 HA -0.04 0.12 0.52 -0.75 4.39 4.23 1xykA10 THR 201 HB -0.04 -0.06 0.10 -0.04 4.32 4.28 1xykA10 THR 201 HG23 -0.21 0.02 -0.06 -0.04 1.22 0.93 1xykA10 ASP 202 H 0.09 0.03 -0.28 -0.55 8.40 7.69 1xykA10 ASP 202 HA 0.23 0.09 0.35 -0.75 4.63 4.55 1xykA10 ASP 202 HB2 0.11 -0.01 0.12 -0.04 2.71 2.90 1xykA10 ASP 202 HB3 0.13 0.09 -0.01 -0.04 2.70 2.87 1xykA10 MET 203 H 0.03 0.51 -0.08 -0.55 8.47 8.38 1xykA10 MET 203 HA -0.03 0.00 0.21 -0.75 4.52 3.95 1xykA10 MET 203 HB2 -0.00 0.02 0.18 -0.04 2.15 2.31 1xykA10 MET 203 HB3 -0.02 -0.00 0.06 -0.04 2.03 2.02 1xykA10 MET 203 HG2 0.02 -0.03 0.16 -0.04 2.63 2.74 1xykA10 MET 203 HG3 0.01 -0.03 0.01 -0.04 2.56 2.52 1xykA10 MET 203 HE3 -0.08 -0.01 -0.01 -0.04 2.10 1.96 1xykA10 LYS 204 H -0.04 0.28 -0.68 -0.55 8.42 7.43 1xykA10 LYS 204 HA -0.04 0.05 0.63 -0.75 4.32 4.20 1xykA10 LYS 204 HB2 -0.05 0.19 0.22 -0.04 1.87 2.19 1xykA10 LYS 204 HB3 -0.10 -0.03 0.14 -0.04 1.79 1.75 1xykA10 LYS 204 HG2 -0.03 -0.04 0.05 -0.04 1.46 1.39 1xykA10 LYS 204 HG3 -0.02 -0.02 0.06 -0.04 1.46 1.43 1xykA10 LYS 204 HD2 -0.03 -0.00 -0.00 -0.04 1.69 1.62 1xykA10 LYS 204 HD3 -0.03 -0.02 0.01 -0.04 1.68 1.60 1xykA10 LYS 204 HE2 -0.02 -0.01 0.02 -0.04 2.99 2.94 1xykA10 LYS 204 HE3 -0.02 -0.01 0.04 -0.04 2.99 2.96 1xykA10 ILE 205 H -0.19 0.40 0.10 -0.55 8.25 8.01 1xykA10 ILE 205 HA -0.22 -0.00 0.46 -0.75 4.18 3.67 1xykA10 ILE 205 HB -0.62 0.11 0.19 -0.04 1.89 1.52 1xykA10 ILE 205 HG12 -1.40 -0.04 -0.00 -0.04 1.49 0.01 1xykA10 ILE 205 HG13 -0.50 0.05 0.08 -0.04 1.21 0.79 1xykA10 ILE 205 HG23 -1.31 0.00 -0.09 -0.04 0.93 -0.51 1xykA10 ILE 205 HD13 -0.85 -0.05 -0.09 -0.04 0.88 -0.15 1xykA10 MET 206 H -0.13 0.77 -0.05 -0.55 8.47 8.52 1xykA10 MET 206 HA -0.05 0.04 0.25 -0.75 4.52 4.00 1xykA10 MET 206 HB2 -0.04 0.03 -0.24 -0.04 2.15 1.86 1xykA10 MET 206 HB3 -0.05 0.10 -0.02 -0.04 2.03 2.01 1xykA10 MET 206 HG2 -0.18 0.01 -0.04 -0.04 2.63 2.36 1xykA10 MET 206 HG3 -0.02 -0.02 0.04 -0.04 2.56 2.52 1xykA10 MET 206 HE3 -0.35 -0.00 -0.06 -0.04 2.10 1.64 1xykA10 GLU 207 H -0.05 0.44 -0.36 -0.55 8.60 8.08 1xykA10 GLU 207 HA -0.03 0.01 0.58 -0.75 4.29 4.10 1xykA10 GLU 207 HB2 -0.03 0.01 0.14 -0.04 2.09 2.17 1xykA10 GLU 207 HB3 -0.03 0.19 0.21 -0.04 1.99 2.33 1xykA10 GLU 207 HG2 -0.03 0.02 -0.24 -0.04 2.34 2.06 1xykA10 GLU 207 HG3 -0.04 -0.09 -0.02 -0.04 2.34 2.15 1xykA10 ARG 208 H -0.01 0.36 -0.08 -0.55 8.46 8.18 1xykA10 ARG 208 HA 0.00 -0.03 0.30 -0.75 4.34 3.86 1xykA10 ARG 208 HB2 0.19 0.09 0.23 -0.04 1.90 2.37 1xykA10 ARG 208 HB3 0.17 -0.01 -0.06 -0.04 1.80 1.86 1xykA10 ARG 208 HG2 0.28 -0.02 0.00 -0.04 1.67 1.89 1xykA10 ARG 208 HG3 0.02 -0.01 0.02 -0.04 1.67 1.66 1xykA10 ARG 208 HD2 0.04 0.00 0.07 -0.04 3.22 3.29 1xykA10 ARG 208 HD3 0.07 0.00 0.02 -0.04 3.22 3.27 1xykA10 VAL 209 H -0.04 0.63 -0.21 -0.55 8.24 8.07 1xykA10 VAL 209 HA -0.02 0.04 0.49 -0.75 4.13 3.88 1xykA10 VAL 209 HB -0.18 0.02 0.06 -0.04 2.12 1.98 1xykA10 VAL 209 HG13 -0.43 0.05 -0.06 -0.04 0.97 0.48 1xykA10 VAL 209 HG23 -0.07 0.01 -0.02 -0.04 0.95 0.84 1xykA10 VAL 210 H -0.03 0.64 0.04 -0.55 8.24 8.34 1xykA10 VAL 210 HA 0.02 0.06 0.39 -0.75 4.13 3.84 1xykA10 VAL 210 HB 0.02 0.13 0.23 -0.04 2.12 2.46 1xykA10 VAL 210 HG13 0.05 -0.04 -0.05 -0.04 0.97 0.88 1xykA10 VAL 210 HG23 0.15 -0.00 0.04 -0.04 0.95 1.09 1xykA10 GLU 211 H -0.04 0.77 -0.20 -0.55 8.60 8.59 1xykA10 GLU 211 HA -0.12 -0.05 0.45 -0.75 4.29 3.82 1xykA10 GLU 211 HB2 -0.08 -0.02 0.03 -0.04 2.09 1.98 1xykA10 GLU 211 HB3 -0.06 0.15 0.10 -0.04 1.99 2.14 1xykA10 GLU 211 HG2 -0.14 0.01 -0.14 -0.04 2.34 2.03 1xykA10 GLU 211 HG3 -0.19 -0.14 0.01 -0.04 2.34 1.98 1xykA10 GLN 212 H -0.04 0.66 0.03 -0.55 8.47 8.58 1xykA10 GLN 212 HA -0.03 -0.05 0.34 -0.75 4.36 3.87 1xykA10 GLN 212 HB2 -0.03 -0.03 0.13 -0.04 2.15 2.18 1xykA10 GLN 212 HB3 -0.02 0.16 0.21 -0.04 2.02 2.33 1xykA10 GLN 212 HG2 0.01 0.05 -0.18 -0.04 2.40 2.24 1xykA10 GLN 212 HG3 -0.00 -0.10 0.07 -0.04 2.39 2.31 1xykA10 GLN 212 HE21 -0.01 -0.04 0.01 -0.04 6.97 6.89 1xykA10 GLN 212 HE22 -0.04 -0.00 -0.01 -0.04 7.69 7.59 1xykA10 MET 213 H -0.01 0.67 -0.28 -0.55 8.47 8.31 1xykA10 MET 213 HA 0.03 0.02 0.42 -0.75 4.52 4.23 1xykA10 MET 213 HB2 0.02 0.08 0.10 -0.04 2.15 2.30 1xykA10 MET 213 HB3 0.02 -0.04 -0.19 -0.04 2.03 1.78 1xykA10 MET 213 HG2 0.09 -0.01 -0.05 -0.04 2.63 2.61 1xykA10 MET 213 HG3 0.05 0.06 0.01 -0.04 2.56 2.64 1xykA10 MET 213 HE3 0.05 -0.02 -0.09 -0.04 2.10 2.01 1xykA10 CYS 214 H -0.03 0.75 -0.04 -0.55 8.50 8.64 1xykA10 CYS 214 HA 0.00 -0.05 0.42 -0.75 4.58 4.19 1xykA10 CYS 214 HB2 -0.11 0.15 0.25 -0.04 2.97 3.22 1xykA10 CYS 214 HB3 -0.15 -0.04 0.10 -0.04 2.97 2.84 1xykA10 VAL 215 H -0.07 0.59 -0.27 -0.55 8.24 7.94 1xykA10 VAL 215 HA 0.01 -0.03 0.58 -0.75 4.13 3.93 1xykA10 VAL 215 HB -0.00 0.14 0.15 -0.04 2.12 2.37 1xykA10 VAL 215 HG13 0.14 -0.03 -0.08 -0.04 0.97 0.96 1xykA10 VAL 215 HG23 -0.13 0.03 -0.05 -0.04 0.95 0.75 1xykA10 THR 216 H 0.02 0.77 -0.01 -0.55 8.28 8.52 1xykA10 THR 216 HA 0.05 -0.06 0.23 -0.75 4.39 3.86 1xykA10 THR 216 HB 0.03 0.09 0.19 -0.04 4.32 4.59 1xykA10 THR 216 HG23 0.03 -0.01 -0.09 -0.04 1.22 1.11 1xykA10 GLN 217 H 0.04 0.81 -0.10 -0.55 8.47 8.67 1xykA10 GLN 217 HA 0.01 0.03 0.36 -0.75 4.36 4.00 1xykA10 GLN 217 HB2 0.01 0.10 0.03 -0.04 2.15 2.24 1xykA10 GLN 217 HB3 0.02 0.04 0.05 -0.04 2.02 2.10 1xykA10 GLN 217 HG2 0.00 -0.04 0.06 -0.04 2.40 2.38 1xykA10 GLN 217 HG3 0.02 -0.07 -0.04 -0.04 2.39 2.25 1xykA10 GLN 217 HE21 -0.07 -0.00 -0.04 -0.04 6.97 6.82 1xykA10 GLN 217 HE22 -0.48 -0.03 -0.17 -0.04 7.69 6.96 1xykA10 TYR 218 H 0.19 0.38 -0.41 -0.55 8.29 7.90 1xykA10 TYR 218 HA -0.16 -0.02 0.52 -0.75 4.56 4.15 1xykA10 TYR 218 HB2 -0.01 0.27 0.31 -0.04 3.06 3.60 1xykA10 TYR 218 HB3 -0.01 -0.13 0.07 -0.04 2.98 2.86 1xykA10 TYR 218 HD2 -0.18 0.00 0.05 -0.04 7.15 6.98 1xykA10 TYR 218 HE2 -0.20 -0.08 0.01 -0.04 6.85 6.54 1xykA10 GLN 219 H 0.14 0.80 0.09 -0.55 8.47 8.96 1xykA10 GLN 219 HA 0.10 -0.17 0.23 -0.75 4.36 3.76 1xykA10 GLN 219 HB2 0.07 0.11 0.04 -0.04 2.15 2.33 1xykA10 GLN 219 HB3 0.07 -0.02 0.03 -0.04 2.02 2.06 1xykA10 GLN 219 HG2 0.12 0.21 -0.02 -0.04 2.40 2.66 1xykA10 GLN 219 HG3 0.08 -0.02 -0.06 -0.04 2.39 2.36 1xykA10 GLN 219 HE21 0.17 -0.06 -0.12 -0.04 6.97 6.92 1xykA10 GLN 219 HE22 0.09 -0.02 -0.19 -0.04 7.69 7.54 1xykA10 LYS 220 H 0.05 0.61 -0.39 -0.55 8.42 8.14 1xykA10 LYS 220 HA 0.03 0.00 0.40 -0.75 4.32 4.01 1xykA10 LYS 220 HB2 0.02 0.25 0.14 -0.04 1.87 2.24 1xykA10 LYS 220 HB3 0.02 -0.05 0.03 -0.04 1.79 1.75 1xykA10 LYS 220 HG2 0.02 -0.05 0.04 -0.04 1.46 1.43 1xykA10 LYS 220 HG3 0.03 0.04 0.01 -0.04 1.46 1.50 1xykA10 LYS 220 HD2 0.02 0.01 -0.17 -0.04 1.69 1.51 1xykA10 LYS 220 HD3 0.02 -0.04 -0.00 -0.04 1.68 1.62 1xykA10 LYS 220 HE2 0.02 -0.04 -0.10 -0.04 2.99 2.83 1xykA10 LYS 220 HE3 0.02 0.03 -0.14 -0.04 2.99 2.86 1xykA10 GLU 221 H 0.02 0.38 -0.03 -0.55 8.60 8.43 1xykA10 GLU 221 HA 0.06 0.20 0.87 -0.75 4.29 4.67 1xykA10 GLU 221 HB2 0.07 -0.01 0.06 -0.04 2.09 2.17 1xykA10 GLU 221 HB3 0.04 0.03 0.04 -0.04 1.99 2.05 1xykA10 GLU 221 HG2 -0.03 0.14 0.20 -0.04 2.34 2.61 1xykA10 GLU 221 HG3 -0.02 -0.06 0.01 -0.04 2.34 2.24 1xykA10 SER 222 H 0.03 0.72 0.18 -0.55 8.46 8.85 1xykA10 SER 222 HA 0.09 0.04 0.25 -0.75 4.49 4.12 1xykA10 SER 222 HB2 -0.01 0.05 0.04 -0.04 3.95 3.98 1xykA10 SER 222 HB3 0.11 -0.04 -0.36 -0.04 3.93 3.61 1xykA10 GLU 223 H 0.09 0.53 -0.15 -0.55 8.60 8.53 1xykA10 GLU 223 HA 0.12 0.29 0.66 -0.75 4.29 4.61 1xykA10 GLU 223 HB2 0.08 -0.18 0.08 -0.04 2.09 2.03 1xykA10 GLU 223 HB3 0.06 0.20 0.05 -0.04 1.99 2.26 1xykA10 GLU 223 HG2 0.05 0.08 -0.00 -0.04 2.34 2.42 1xykA10 GLU 223 HG3 0.06 -0.06 0.10 -0.04 2.34 2.40 1xykA10 ALA 224 H 0.10 0.19 -0.49 -0.55 8.40 7.65 1xykA10 ALA 224 HA 0.03 0.10 0.60 -0.75 4.34 4.32 1xykA10 ALA 224 HB3 0.04 0.02 0.12 -0.04 1.41 1.55 1xykA10 TYR 225 H 0.21 0.02 -0.71 -0.55 8.29 7.27 1xykA10 TYR 225 HA 0.07 0.13 0.76 -0.75 4.56 4.76 1xykA10 TYR 225 HB2 0.09 0.06 -0.03 -0.04 3.06 3.14 1xykA10 TYR 225 HB3 0.25 -0.05 0.00 -0.04 2.98 3.14 1xykA10 TYR 225 HD2 0.11 0.01 -0.12 -0.04 7.15 7.11 1xykA10 TYR 225 HE2 0.05 -0.03 -0.02 -0.04 6.85 6.81 1xykA10 TYR 226 H 0.36 0.54 0.24 -0.55 8.29 8.88 1xykA10 TYR 226 HA 0.09 0.12 0.69 -0.75 4.56 4.71 1xykA10 TYR 226 HB2 0.08 0.12 0.08 -0.04 3.06 3.30 1xykA10 TYR 226 HB3 0.04 -0.09 -0.10 -0.04 2.98 2.79 1xykA10 TYR 226 HD2 0.08 -0.01 -0.14 -0.04 7.15 7.03 1xykA10 TYR 226 HE2 -0.02 0.02 -0.05 -0.04 6.85 6.77 1xykA10 GLN 227 H 0.09 0.06 0.08 -0.55 8.47 8.15 1xykA10 GLN 227 HA 0.04 -0.02 0.24 -0.75 4.36 3.87 1xykA10 GLN 227 HB2 0.10 -0.03 -0.30 -0.04 2.15 1.88 1xykA10 GLN 227 HB3 0.06 0.05 0.25 -0.04 2.02 2.34 1xykA10 GLN 227 HG2 0.04 0.02 0.04 -0.04 2.40 2.45 1xykA10 GLN 227 HG3 0.03 -0.00 -0.01 -0.04 2.39 2.37 1xykA10 GLN 227 HE21 0.03 0.02 0.02 -0.04 6.97 7.00 1xykA10 GLN 227 HE22 0.02 0.00 0.04 -0.04 7.69 7.71 1xykA10 ARG 228 H 0.03 0.04 0.10 -0.55 8.46 8.07 1xykA10 ARG 228 HA 0.01 -0.14 0.34 -0.75 4.34 3.80 1xykA10 ARG 228 HB2 0.04 0.23 -0.07 -0.04 1.90 2.06 1xykA10 ARG 228 HB3 0.02 0.06 0.01 -0.04 1.80 1.85 1xykA10 ARG 228 HG2 0.03 0.05 0.00 -0.04 1.67 1.71 1xykA10 ARG 228 HG3 0.02 -0.05 0.03 -0.04 1.67 1.62 1xykA10 ARG 228 HD2 0.04 0.01 0.09 -0.04 3.22 3.31 1xykA10 ARG 228 HD3 0.03 0.00 0.03 -0.04 3.22 3.24 1xykA10 GLY 229 H 0.00 -0.04 0.01 -0.55 8.43 7.85 1xykA10 GLY 229 HA2 -0.02 0.24 0.30 -0.51 4.01 4.02 1xykA10 GLY 229 HA3 -0.01 -0.11 0.29 -0.51 4.01 3.67 1xykA10 ALA 230 H -0.00 -0.04 -0.05 -0.55 8.40 7.76 1xykA10 ALA 230 HA -0.00 -0.04 0.23 -0.75 4.34 3.78 1xykA10 ALA 230 HB3 -0.01 0.07 0.01 -0.04 1.41 1.44 1xykA10 SER 231 H -0.01 -0.02 -0.11 -0.55 8.46 7.77 1xykA10 SER 231 HA -0.01 -0.00 0.07 -0.75 4.49 3.79 1xykA10 SER 231 HB2 -0.01 0.02 0.07 -0.04 3.95 3.99 1xykA10 SER 231 HB3 -0.01 -0.04 0.04 -0.04 3.93 3.88