============================================================================= 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 8 0.840 6.918 -8.411 -2.466 -99.200 -91.000 HIS 20 0.900 -4.913 13.328 -4.553 -99.200 -91.000 PHE 21 1.000 -9.429 9.196 -0.241 -99.200 -91.000 TYR 25 0.840 -20.161 6.491 -4.161 -99.200 -91.000 TYR 29 0.840 -16.936 2.546 -0.341 -99.200 -91.000 TYR 30 0.840 -11.345 2.166 1.603 -99.200 -91.000 TYR 35 0.840 -13.733 1.794 11.253 -99.200 -91.000 TYR 37 0.840 -7.093 2.068 4.501 -99.200 -91.000 TYR 42 0.840 2.804 -7.771 3.368 -99.200 -91.000 TYR 43 0.840 10.089 -1.683 1.949 -99.200 -91.000 TYR 49 0.840 21.126 3.499 -7.883 -99.200 -91.000 PHE 55 1.000 8.002 5.625 -7.570 -99.200 -91.000 HIS 57 0.900 1.082 -4.292 -11.206 -99.200 -91.000 HIS 67 0.900 -6.636 -5.397 4.515 -99.200 -91.000 PHE 78 1.000 -11.717 -5.773 -0.500 -99.200 -91.000 TYR 98 0.840 11.869 4.309 -4.464 -99.200 -91.000 TYR 105 0.840 21.329 3.666 3.735 -99.200 -91.000 TYR 106 0.840 18.203 8.554 -4.368 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xyjA9 VAL 121 HA 0.02 -0.05 0.16 -0.75 4.13 3.51 1xyjA9 VAL 121 HB 0.00 -0.01 0.13 -0.04 2.12 2.20 1xyjA9 VAL 121 HG13 0.01 -0.00 0.03 -0.04 0.97 0.97 1xyjA9 VAL 121 HG23 0.02 0.00 0.03 -0.04 0.95 0.96 1xyjA9 VAL 122 H 0.02 0.33 0.15 -0.55 8.24 8.20 1xyjA9 VAL 122 HA -0.02 0.03 0.65 -0.75 4.13 4.04 1xyjA9 VAL 122 HB 0.12 0.15 -0.23 -0.04 2.12 2.12 1xyjA9 VAL 122 HG13 0.09 0.02 -0.09 -0.04 0.97 0.95 1xyjA9 VAL 122 HG23 -0.31 -0.03 -0.00 -0.04 0.95 0.57 1xyjA9 GLY 123 H -0.06 -0.07 0.17 -0.55 8.43 7.93 1xyjA9 GLY 123 HA2 -0.03 0.10 0.32 -0.51 4.01 3.88 1xyjA9 GLY 123 HA3 -0.02 0.16 0.42 -0.51 4.01 4.06 1xyjA9 GLY 124 H -0.05 0.03 0.13 -0.55 8.43 8.00 1xyjA9 GLY 124 HA2 -0.03 0.18 0.41 -0.51 4.01 4.06 1xyjA9 GLY 124 HA3 -0.04 0.07 0.34 -0.51 4.01 3.88 1xyjA9 LEU 125 H -0.04 0.16 -0.55 -0.55 8.37 7.39 1xyjA9 LEU 125 HA -0.01 0.25 0.76 -0.75 4.35 4.59 1xyjA9 LEU 125 HB2 -0.05 -0.06 -0.04 -0.04 1.64 1.45 1xyjA9 LEU 125 HB3 0.09 0.04 0.10 -0.04 1.64 1.83 1xyjA9 LEU 125 HG -0.15 -0.18 -0.13 -0.04 1.64 1.14 1xyjA9 LEU 125 HD13 -0.51 0.04 -0.01 -0.04 0.93 0.41 1xyjA9 LEU 125 HD23 -0.13 0.06 -0.10 -0.04 0.89 0.67 1xyjA9 GLY 126 H -0.02 0.17 -0.08 -0.55 8.43 7.96 1xyjA9 GLY 126 HA2 -0.02 0.06 0.34 -0.51 4.01 3.87 1xyjA9 GLY 126 HA3 -0.02 0.15 0.55 -0.51 4.01 4.18 1xyjA9 GLY 127 H -0.03 0.23 -0.67 -0.55 8.43 7.41 1xyjA9 GLY 127 HA2 -0.07 0.03 0.18 -0.51 4.01 3.65 1xyjA9 GLY 127 HA3 -0.10 0.13 0.48 -0.51 4.01 4.01 1xyjA9 TYR 128 H -0.01 0.07 -0.03 -0.55 8.29 7.76 1xyjA9 TYR 128 HA -0.08 0.13 0.87 -0.75 4.56 4.73 1xyjA9 TYR 128 HB2 -0.28 -0.11 0.10 -0.04 3.06 2.73 1xyjA9 TYR 128 HB3 -0.13 0.08 -0.02 -0.04 2.98 2.87 1xyjA9 TYR 128 HD2 -0.02 0.07 -0.14 -0.04 7.15 7.01 1xyjA9 TYR 128 HE2 -0.02 -0.04 -0.11 -0.04 6.85 6.64 1xyjA9 MET 129 H -0.15 0.28 0.22 -0.55 8.47 8.28 1xyjA9 MET 129 HA 0.08 0.13 0.75 -0.75 4.52 4.73 1xyjA9 MET 129 HB2 -0.25 0.04 0.15 -0.04 2.15 2.05 1xyjA9 MET 129 HB3 -0.11 0.05 0.09 -0.04 2.03 2.02 1xyjA9 MET 129 HG2 -0.03 0.00 0.03 -0.04 2.63 2.59 1xyjA9 MET 129 HG3 -0.10 0.01 -0.02 -0.04 2.56 2.41 1xyjA9 MET 129 HE3 -0.20 -0.00 0.01 -0.04 2.10 1.87 1xyjA9 LEU 130 H 0.12 0.20 0.16 -0.55 8.37 8.30 1xyjA9 LEU 130 HA 0.36 0.22 0.97 -0.75 4.35 5.15 1xyjA9 LEU 130 HB2 -0.05 -0.05 -0.47 -0.04 1.64 1.04 1xyjA9 LEU 130 HB3 0.17 -0.02 -0.36 -0.04 1.64 1.40 1xyjA9 LEU 130 HG 0.02 0.25 -0.16 -0.04 1.64 1.71 1xyjA9 LEU 130 HD13 -0.05 0.00 -0.16 -0.04 0.93 0.68 1xyjA9 LEU 130 HD23 0.11 -0.02 -0.04 -0.04 0.89 0.90 1xyjA9 GLY 131 H 0.11 0.40 0.17 -0.55 8.43 8.56 1xyjA9 GLY 131 HA2 0.10 0.10 0.59 -0.51 4.01 4.30 1xyjA9 GLY 131 HA3 -0.03 -0.03 0.35 -0.51 4.01 3.78 1xyjA9 SER 132 H 0.00 0.12 0.10 -0.55 8.46 8.14 1xyjA9 SER 132 HA 0.02 0.19 0.57 -0.75 4.49 4.52 1xyjA9 SER 132 HB2 0.00 -0.02 0.09 -0.04 3.95 3.98 1xyjA9 SER 132 HB3 0.00 0.04 0.02 -0.04 3.93 3.96 1xyjA9 ALA 133 H -0.02 -0.04 -0.15 -0.55 8.40 7.63 1xyjA9 ALA 133 HA -0.02 0.15 0.25 -0.75 4.34 3.96 1xyjA9 ALA 133 HB3 -0.01 0.04 0.11 -0.04 1.41 1.51 1xyjA9 MET 134 H -0.05 0.61 0.20 -0.55 8.47 8.69 1xyjA9 MET 134 HA -0.06 0.12 0.68 -0.75 4.52 4.50 1xyjA9 MET 134 HB2 -0.09 -0.07 0.13 -0.04 2.15 2.09 1xyjA9 MET 134 HB3 -0.09 0.05 0.09 -0.04 2.03 2.05 1xyjA9 MET 134 HG2 -0.06 0.28 -0.44 -0.04 2.63 2.37 1xyjA9 MET 134 HG3 -0.07 -0.21 -0.13 -0.04 2.56 2.11 1xyjA9 MET 134 HE3 -0.13 -0.09 0.08 -0.04 2.10 1.93 1xyjA9 SER 135 H -0.08 0.33 0.10 -0.55 8.46 8.26 1xyjA9 SER 135 HA -0.15 0.09 0.47 -0.75 4.49 4.14 1xyjA9 SER 135 HB2 -0.04 0.12 -0.19 -0.04 3.95 3.80 1xyjA9 SER 135 HB3 -0.04 -0.05 -0.09 -0.04 3.93 3.71 1xyjA9 ARG 136 H -0.24 0.15 0.08 -0.55 8.46 7.89 1xyjA9 ARG 136 HA -0.31 0.03 0.35 -0.75 4.34 3.66 1xyjA9 ARG 136 HB2 -0.04 -0.03 -0.00 -0.04 1.90 1.79 1xyjA9 ARG 136 HB3 -0.04 0.05 0.14 -0.04 1.80 1.91 1xyjA9 ARG 136 HG2 0.09 -0.01 -0.01 -0.04 1.67 1.70 1xyjA9 ARG 136 HG3 0.11 0.02 0.14 -0.04 1.67 1.90 1xyjA9 ARG 136 HD2 0.13 0.02 0.05 -0.04 3.22 3.37 1xyjA9 ARG 136 HD3 0.02 -0.09 -0.05 -0.04 3.22 3.06 1xyjA9 PRO 137 HA -0.14 0.15 0.58 -0.51 4.44 4.53 1xyjA9 PRO 137 HB2 -0.22 -0.08 -0.15 -0.04 2.28 1.79 1xyjA9 PRO 137 HB3 -0.15 0.07 -0.00 -0.04 2.02 1.89 1xyjA9 PRO 137 HG2 -0.26 0.02 -0.15 -0.04 2.03 1.61 1xyjA9 PRO 137 HG3 -0.20 0.05 -0.20 -0.04 2.03 1.63 1xyjA9 PRO 137 HD2 -0.44 0.07 -0.01 -0.04 3.68 3.26 1xyjA9 PRO 137 HD3 -0.39 0.02 -0.21 -0.04 3.65 3.03 1xyjA9 LEU 138 H -0.17 0.21 -0.00 -0.55 8.37 7.86 1xyjA9 LEU 138 HA -0.33 0.06 0.45 -0.75 4.35 3.78 1xyjA9 LEU 138 HB2 -0.12 0.15 -0.15 -0.04 1.64 1.49 1xyjA9 LEU 138 HB3 -0.10 -0.04 0.06 -0.04 1.64 1.52 1xyjA9 LEU 138 HG -0.07 -0.01 -0.01 -0.04 1.64 1.51 1xyjA9 LEU 138 HD13 -0.06 0.01 -0.21 -0.04 0.93 0.64 1xyjA9 LEU 138 HD23 -0.19 -0.01 0.04 -0.04 0.89 0.69 1xyjA9 ILE 139 H -0.58 0.15 0.00 -0.55 8.25 7.26 1xyjA9 ILE 139 HA -0.19 0.17 0.63 -0.75 4.18 4.04 1xyjA9 ILE 139 HB -0.52 -0.03 -0.05 -0.04 1.89 1.25 1xyjA9 ILE 139 HG12 -0.22 0.05 -0.05 -0.04 1.49 1.23 1xyjA9 ILE 139 HG13 -0.39 -0.03 -0.22 -0.04 1.21 0.53 1xyjA9 ILE 139 HG23 -0.69 -0.02 0.06 -0.04 0.93 0.25 1xyjA9 ILE 139 HD13 -0.27 0.01 -0.11 -0.04 0.88 0.46 1xyjA9 HIS 140 H -0.19 0.12 0.11 -0.55 8.41 7.91 1xyjA9 HIS 140 HA 0.04 0.16 0.43 -0.75 4.63 4.51 1xyjA9 HIS 140 HB2 0.06 0.01 0.03 -0.04 3.26 3.32 1xyjA9 HIS 140 HB3 0.04 0.08 0.12 -0.04 3.20 3.40 1xyjA9 HIS 140 HD2 0.09 -0.13 0.02 -0.04 6.97 6.90 1xyjA9 HIS 140 HE1 0.05 0.06 0.03 -0.04 7.75 7.85 1xyjA9 PHE 141 H -0.08 0.01 -0.20 -0.55 8.34 7.52 1xyjA9 PHE 141 HA -0.02 -0.11 0.27 -0.75 4.62 4.00 1xyjA9 PHE 141 HB2 -0.04 0.26 -0.35 -0.04 3.15 2.98 1xyjA9 PHE 141 HB3 0.00 0.04 0.15 -0.04 3.06 3.20 1xyjA9 PHE 141 HD2 -0.08 -0.02 -0.05 -0.04 7.28 7.09 1xyjA9 PHE 141 HE2 -0.02 0.06 -0.12 -0.04 7.38 7.26 1xyjA9 PHE 141 HZ -0.09 0.05 -0.09 -0.04 7.32 7.15 1xyjA9 GLY 142 H 0.26 -0.01 -0.22 -0.55 8.43 7.91 1xyjA9 GLY 142 HA2 0.10 0.25 0.52 -0.51 4.01 4.37 1xyjA9 GLY 142 HA3 0.11 -0.03 0.22 -0.51 4.01 3.80 1xyjA9 ASN 143 H 0.03 -0.05 -0.39 -0.55 8.53 7.57 1xyjA9 ASN 143 HA 0.02 0.15 0.64 -0.75 4.76 4.81 1xyjA9 ASN 143 HB2 -0.04 -0.26 0.05 -0.04 2.88 2.58 1xyjA9 ASN 143 HB3 -0.02 0.10 0.10 -0.04 2.79 2.93 1xyjA9 ASN 143 HD21 -0.08 0.03 -0.01 -0.04 7.03 6.93 1xyjA9 ASN 143 HD22 -0.22 0.07 -0.06 -0.04 7.74 7.49 1xyjA9 ASP 144 H 0.03 -0.03 0.14 -0.55 8.40 7.99 1xyjA9 ASP 144 HA 0.03 0.31 0.82 -0.75 4.63 5.03 1xyjA9 ASP 144 HB2 0.06 -0.08 0.08 -0.04 2.71 2.72 1xyjA9 ASP 144 HB3 0.04 0.07 0.01 -0.04 2.70 2.77 1xyjA9 TYR 145 H 0.13 0.03 0.16 -0.55 8.29 8.06 1xyjA9 TYR 145 HA -0.00 0.19 0.47 -0.75 4.56 4.46 1xyjA9 TYR 145 HB2 -0.03 0.08 0.13 -0.04 3.06 3.20 1xyjA9 TYR 145 HB3 -0.06 -0.11 0.19 -0.04 2.98 2.96 1xyjA9 TYR 145 HD2 -0.07 -0.03 -0.06 -0.04 7.15 6.95 1xyjA9 TYR 145 HE2 -0.14 0.01 -0.04 -0.04 6.85 6.63 1xyjA9 GLU 146 H 0.10 0.02 -0.01 -0.55 8.60 8.17 1xyjA9 GLU 146 HA -0.13 0.12 0.26 -0.75 4.29 3.79 1xyjA9 GLU 146 HB2 -0.13 -0.16 0.06 -0.04 2.09 1.82 1xyjA9 GLU 146 HB3 -0.18 0.11 -0.04 -0.04 1.99 1.84 1xyjA9 GLU 146 HG2 -0.00 0.08 0.04 -0.04 2.34 2.42 1xyjA9 GLU 146 HG3 0.12 -0.07 0.08 -0.04 2.34 2.42 1xyjA9 ASP 147 H -0.19 -0.10 -0.52 -0.55 8.40 7.04 1xyjA9 ASP 147 HA -0.80 0.05 0.24 -0.75 4.63 3.37 1xyjA9 ASP 147 HB2 -0.17 -0.03 -0.13 -0.04 2.71 2.33 1xyjA9 ASP 147 HB3 -0.07 -0.18 -0.49 -0.04 2.70 1.93 1xyjA9 ARG 148 H -0.02 0.50 -0.17 -0.55 8.46 8.22 1xyjA9 ARG 148 HA 0.06 0.02 0.27 -0.75 4.34 3.93 1xyjA9 ARG 148 HB2 -0.02 0.21 0.21 -0.04 1.90 2.26 1xyjA9 ARG 148 HB3 -0.01 -0.02 0.03 -0.04 1.80 1.76 1xyjA9 ARG 148 HG2 0.03 -0.02 0.05 -0.04 1.67 1.69 1xyjA9 ARG 148 HG3 0.04 -0.01 0.04 -0.04 1.67 1.70 1xyjA9 ARG 148 HD2 0.03 0.01 0.03 -0.04 3.22 3.25 1xyjA9 ARG 148 HD3 0.02 0.04 0.06 -0.04 3.22 3.29 1xyjA9 TYR 149 H -0.02 0.46 -0.27 -0.55 8.29 7.91 1xyjA9 TYR 149 HA -0.18 -0.01 0.40 -0.75 4.56 4.02 1xyjA9 TYR 149 HB2 -0.48 -0.04 0.10 -0.04 3.06 2.60 1xyjA9 TYR 149 HB3 -0.26 0.14 0.12 -0.04 2.98 2.95 1xyjA9 TYR 149 HD2 -0.08 0.06 -0.09 -0.04 7.15 7.00 1xyjA9 TYR 149 HE2 -0.01 -0.02 -0.02 -0.04 6.85 6.76 1xyjA9 TYR 150 H 0.20 0.45 -0.31 -0.55 8.29 8.07 1xyjA9 TYR 150 HA -0.20 0.21 0.69 -0.75 4.56 4.50 1xyjA9 TYR 150 HB2 0.15 0.01 0.01 -0.04 3.06 3.20 1xyjA9 TYR 150 HB3 0.30 -0.01 -0.06 -0.04 2.98 3.17 1xyjA9 TYR 150 HD2 0.07 -0.02 -0.01 -0.04 7.15 7.16 1xyjA9 TYR 150 HE2 -0.65 -0.04 -0.01 -0.04 6.85 6.11 1xyjA9 ARG 151 H 0.15 0.25 -0.04 -0.55 8.46 8.27 1xyjA9 ARG 151 HA 0.15 0.12 0.61 -0.75 4.34 4.47 1xyjA9 ARG 151 HB2 0.17 0.03 -0.12 -0.04 1.90 1.94 1xyjA9 ARG 151 HB3 0.08 -0.02 -0.02 -0.04 1.80 1.79 1xyjA9 ARG 151 HG2 0.09 0.04 0.03 -0.04 1.67 1.78 1xyjA9 ARG 151 HG3 0.22 -0.02 -0.05 -0.04 1.67 1.77 1xyjA9 ARG 151 HD2 0.07 -0.01 -0.06 -0.04 3.22 3.17 1xyjA9 ARG 151 HD3 0.07 0.02 -0.03 -0.04 3.22 3.24 1xyjA9 GLU 152 H -0.02 0.43 -0.00 -0.55 8.60 8.46 1xyjA9 GLU 152 HA 0.03 0.11 0.51 -0.75 4.29 4.19 1xyjA9 GLU 152 HB2 -0.05 -0.00 0.09 -0.04 2.09 2.08 1xyjA9 GLU 152 HB3 0.02 -0.01 0.06 -0.04 1.99 2.01 1xyjA9 GLU 152 HG2 0.01 -0.03 0.00 -0.04 2.34 2.28 1xyjA9 GLU 152 HG3 -0.02 0.20 0.10 -0.04 2.34 2.57 1xyjA9 ASN 153 H -0.20 0.18 -0.18 -0.55 8.53 7.78 1xyjA9 ASN 153 HA -0.42 0.05 0.34 -0.75 4.76 3.98 1xyjA9 ASN 153 HB2 -0.56 0.22 0.24 -0.04 2.88 2.74 1xyjA9 ASN 153 HB3 -0.52 -0.01 0.14 -0.04 2.79 2.37 1xyjA9 ASN 153 HD21 -0.25 0.07 0.08 -0.04 7.03 6.89 1xyjA9 ASN 153 HD22 -0.14 -0.03 0.01 -0.04 7.74 7.54 1xyjA9 MET 154 H -0.44 0.64 -0.09 -0.55 8.47 8.03 1xyjA9 MET 154 HA -0.28 0.16 0.79 -0.75 4.52 4.43 1xyjA9 MET 154 HB2 0.20 -0.03 0.09 -0.04 2.15 2.37 1xyjA9 MET 154 HB3 -0.00 0.16 -0.37 -0.04 2.03 1.77 1xyjA9 MET 154 HG2 0.03 0.10 0.00 -0.04 2.63 2.73 1xyjA9 MET 154 HG3 0.05 -0.09 -0.24 -0.04 2.56 2.24 1xyjA9 MET 154 HE3 0.10 0.02 0.03 -0.04 2.10 2.22 1xyjA9 TYR 155 H -1.27 0.15 0.09 -0.55 8.29 6.71 1xyjA9 TYR 155 HA 0.05 0.10 0.45 -0.75 4.56 4.41 1xyjA9 TYR 155 HB2 0.00 0.02 0.20 -0.04 3.06 3.23 1xyjA9 TYR 155 HB3 0.00 0.02 0.14 -0.04 2.98 3.10 1xyjA9 TYR 155 HD2 -0.03 0.05 -0.05 -0.04 7.15 7.08 1xyjA9 TYR 155 HE2 -0.07 0.08 -0.03 -0.04 6.85 6.78 1xyjA9 ARG 156 H -0.24 0.38 -1.06 -0.55 8.46 6.98 1xyjA9 ARG 156 HA 0.02 0.16 0.62 -0.75 4.34 4.39 1xyjA9 ARG 156 HB2 -0.19 -0.00 0.05 -0.04 1.90 1.72 1xyjA9 ARG 156 HB3 -0.17 -0.02 -0.23 -0.04 1.80 1.34 1xyjA9 ARG 156 HG2 -0.57 -0.03 -0.21 -0.04 1.67 0.82 1xyjA9 ARG 156 HG3 -0.81 -0.24 -0.62 -0.04 1.67 -0.03 1xyjA9 ARG 156 HD2 -0.71 0.05 -0.04 -0.04 3.22 2.48 1xyjA9 ARG 156 HD3 -0.62 -0.00 -0.42 -0.04 3.22 2.13 1xyjA9 TYR 157 H 0.12 0.14 -0.05 -0.55 8.29 7.95 1xyjA9 TYR 157 HA -0.18 0.12 0.78 -0.75 4.56 4.53 1xyjA9 TYR 157 HB2 -0.03 0.02 0.14 -0.04 3.06 3.15 1xyjA9 TYR 157 HB3 -0.04 0.10 0.06 -0.04 2.98 3.06 1xyjA9 TYR 157 HD2 -0.07 0.14 0.12 -0.04 7.15 7.31 1xyjA9 TYR 157 HE2 -0.02 0.00 0.01 -0.04 6.85 6.80 1xyjA9 PRO 158 HA 0.19 0.09 0.49 -0.51 4.44 4.70 1xyjA9 PRO 158 HB2 0.03 0.04 0.04 -0.04 2.28 2.34 1xyjA9 PRO 158 HB3 0.24 0.07 0.12 -0.04 2.02 2.41 1xyjA9 PRO 158 HG2 0.05 0.01 -0.02 -0.04 2.03 2.03 1xyjA9 PRO 158 HG3 0.23 0.06 0.05 -0.04 2.03 2.32 1xyjA9 PRO 158 HD2 0.22 0.04 0.18 -0.04 3.68 4.08 1xyjA9 PRO 158 HD3 -0.08 0.16 0.21 -0.04 3.65 3.89 1xyjA9 ASN 159 H 0.03 0.13 0.14 -0.55 8.53 8.29 1xyjA9 ASN 159 HA 0.01 0.11 0.52 -0.75 4.76 4.65 1xyjA9 ASN 159 HB2 0.01 -0.00 0.06 -0.04 2.88 2.90 1xyjA9 ASN 159 HB3 -0.00 -0.00 -0.14 -0.04 2.79 2.60 1xyjA9 ASN 159 HD21 0.01 0.01 -0.03 -0.04 7.03 6.98 1xyjA9 ASN 159 HD22 0.02 -0.00 -0.02 -0.04 7.74 7.70 1xyjA9 GLN 160 H -0.06 0.14 -0.03 -0.55 8.47 7.97 1xyjA9 GLN 160 HA -0.06 0.08 0.70 -0.75 4.36 4.32 1xyjA9 GLN 160 HB2 -0.06 -0.02 -0.15 -0.04 2.15 1.88 1xyjA9 GLN 160 HB3 -0.04 0.03 -0.16 -0.04 2.02 1.81 1xyjA9 GLN 160 HG2 -0.02 -0.20 -0.72 -0.04 2.40 1.41 1xyjA9 GLN 160 HG3 -0.02 0.12 -0.55 -0.04 2.39 1.89 1xyjA9 GLN 160 HE21 0.02 0.54 0.06 -0.04 6.97 7.54 1xyjA9 GLN 160 HE22 0.01 -0.02 -0.02 -0.04 7.69 7.62 1xyjA9 VAL 161 H -0.07 0.05 0.14 -0.55 8.24 7.81 1xyjA9 VAL 161 HA -0.12 0.11 0.57 -0.75 4.13 3.94 1xyjA9 VAL 161 HB -0.08 0.05 -0.03 -0.04 2.12 2.01 1xyjA9 VAL 161 HG13 -0.11 0.03 -0.01 -0.04 0.97 0.83 1xyjA9 VAL 161 HG23 -0.02 0.06 -0.13 -0.04 0.95 0.82 1xyjA9 TYR 162 H -0.06 0.12 0.19 -0.55 8.29 7.98 1xyjA9 TYR 162 HA 0.19 0.26 0.74 -0.75 4.56 4.99 1xyjA9 TYR 162 HB2 0.00 -0.08 0.09 -0.04 3.06 3.03 1xyjA9 TYR 162 HB3 0.13 -0.01 -0.08 -0.04 2.98 2.98 1xyjA9 TYR 162 HD2 0.05 0.06 -0.25 -0.04 7.15 6.98 1xyjA9 TYR 162 HE2 0.03 0.03 -0.08 -0.04 6.85 6.79 1xyjA9 TYR 163 H 0.43 0.88 0.28 -0.55 8.29 9.34 1xyjA9 TYR 163 HA 0.25 0.03 0.51 -0.75 4.56 4.59 1xyjA9 TYR 163 HB2 0.02 0.01 0.05 -0.04 3.06 3.11 1xyjA9 TYR 163 HB3 0.05 0.04 -0.31 -0.04 2.98 2.71 1xyjA9 TYR 163 HD2 0.02 0.11 -0.22 -0.04 7.15 7.02 1xyjA9 TYR 163 HE2 -0.00 0.01 -0.37 -0.04 6.85 6.45 1xyjA9 ARG 164 H 0.14 0.18 0.12 -0.55 8.46 8.34 1xyjA9 ARG 164 HA -0.39 0.18 0.93 -0.75 4.34 4.30 1xyjA9 ARG 164 HB2 -0.09 -0.03 0.06 -0.04 1.90 1.80 1xyjA9 ARG 164 HB3 -0.21 0.09 0.04 -0.04 1.80 1.68 1xyjA9 ARG 164 HG2 -0.86 0.06 -0.03 -0.04 1.67 0.81 1xyjA9 ARG 164 HG3 -0.22 -0.09 -0.04 -0.04 1.67 1.28 1xyjA9 ARG 164 HD2 -0.28 0.06 -0.00 -0.04 3.22 2.96 1xyjA9 ARG 164 HD3 -0.45 -0.02 -0.04 -0.04 3.22 2.67 1xyjA9 PRO 165 HA -0.38 0.01 0.07 -0.51 4.44 3.63 1xyjA9 PRO 165 HB2 -0.12 0.09 -0.14 -0.04 2.28 2.08 1xyjA9 PRO 165 HB3 -0.24 0.02 0.02 -0.04 2.02 1.79 1xyjA9 PRO 165 HG2 -0.14 0.02 -0.00 -0.04 2.03 1.86 1xyjA9 PRO 165 HG3 -0.17 0.05 0.03 -0.04 2.03 1.90 1xyjA9 PRO 165 HD2 -0.25 0.08 0.18 -0.04 3.68 3.65 1xyjA9 PRO 165 HD3 -0.37 0.15 0.18 -0.04 3.65 3.57 1xyjA9 VAL 166 H 0.13 0.07 0.07 -0.55 8.24 7.96 1xyjA9 VAL 166 HA 0.08 0.06 0.49 -0.75 4.13 4.01 1xyjA9 VAL 166 HB 0.07 -0.04 0.16 -0.04 2.12 2.28 1xyjA9 VAL 166 HG13 -0.02 -0.01 -0.02 -0.04 0.97 0.88 1xyjA9 VAL 166 HG23 0.30 -0.01 0.04 -0.04 0.95 1.24 1xyjA9 ASP 167 H -0.01 0.36 0.28 -0.55 8.40 8.48 1xyjA9 ASP 167 HA -0.03 0.09 0.45 -0.75 4.63 4.38 1xyjA9 ASP 167 HB2 -0.04 0.08 -0.38 -0.04 2.71 2.32 1xyjA9 ASP 167 HB3 -0.04 0.04 -0.16 -0.04 2.70 2.51 1xyjA9 GLN 168 H 0.02 0.09 0.13 -0.55 8.47 8.16 1xyjA9 GLN 168 HA 0.08 0.00 0.29 -0.75 4.36 3.98 1xyjA9 GLN 168 HB2 0.02 0.00 -0.05 -0.04 2.15 2.09 1xyjA9 GLN 168 HB3 0.06 0.13 0.36 -0.04 2.02 2.52 1xyjA9 GLN 168 HG2 0.03 -0.03 0.08 -0.04 2.40 2.43 1xyjA9 GLN 168 HG3 0.03 0.02 0.09 -0.04 2.39 2.49 1xyjA9 GLN 168 HE21 0.03 -0.01 0.04 -0.04 6.97 6.99 1xyjA9 GLN 168 HE22 0.04 -0.01 0.02 -0.04 7.69 7.69 1xyjA9 TYR 169 H 0.16 0.41 0.27 -0.55 8.29 8.59 1xyjA9 TYR 169 HA 0.05 0.09 0.07 -0.75 4.56 4.01 1xyjA9 TYR 169 HB2 0.02 -0.03 -0.00 -0.04 3.06 3.01 1xyjA9 TYR 169 HB3 0.04 -0.04 0.03 -0.04 2.98 2.97 1xyjA9 TYR 169 HD2 0.03 -0.05 -0.05 -0.04 7.15 7.04 1xyjA9 TYR 169 HE2 0.01 -0.00 0.01 -0.04 6.85 6.82 1xyjA9 SER 170 H 0.25 0.11 0.04 -0.55 8.46 8.31 1xyjA9 SER 170 HA 0.16 -0.01 0.40 -0.75 4.49 4.28 1xyjA9 SER 170 HB2 0.11 -0.03 -0.24 -0.04 3.95 3.75 1xyjA9 SER 170 HB3 0.09 0.17 0.35 -0.04 3.93 4.51 1xyjA9 ASN 171 H 0.14 0.32 0.22 -0.55 8.53 8.66 1xyjA9 ASN 171 HA 0.08 0.07 0.47 -0.75 4.76 4.62 1xyjA9 ASN 171 HB2 0.09 -0.16 -0.09 -0.04 2.88 2.68 1xyjA9 ASN 171 HB3 0.05 0.18 -0.05 -0.04 2.79 2.93 1xyjA9 ASN 171 HD21 0.07 0.11 -0.27 -0.04 7.03 6.90 1xyjA9 ASN 171 HD22 0.26 0.06 -0.11 -0.04 7.74 7.91 1xyjA9 GLN 172 H 0.08 -0.06 0.02 -0.55 8.47 7.97 1xyjA9 GLN 172 HA 0.07 0.21 0.31 -0.75 4.36 4.20 1xyjA9 GLN 172 HB2 0.02 0.05 0.12 -0.04 2.15 2.30 1xyjA9 GLN 172 HB3 0.05 0.16 0.16 -0.04 2.02 2.34 1xyjA9 GLN 172 HG2 0.05 -0.05 0.05 -0.04 2.40 2.41 1xyjA9 GLN 172 HG3 0.04 -0.03 0.13 -0.04 2.39 2.49 1xyjA9 GLN 172 HE21 0.02 -0.02 0.02 -0.04 6.97 6.95 1xyjA9 GLN 172 HE22 0.02 0.05 0.01 -0.04 7.69 7.72 1xyjA9 ASN 173 H 0.07 0.18 0.19 -0.55 8.53 8.42 1xyjA9 ASN 173 HA 0.08 0.10 0.40 -0.75 4.76 4.59 1xyjA9 ASN 173 HB2 0.08 0.03 0.18 -0.04 2.88 3.13 1xyjA9 ASN 173 HB3 0.13 0.06 -0.04 -0.04 2.79 2.90 1xyjA9 ASN 173 HD21 0.05 0.03 0.05 -0.04 7.03 7.12 1xyjA9 ASN 173 HD22 0.02 0.04 0.03 -0.04 7.74 7.79 1xyjA9 ASN 174 H 0.09 -0.04 -0.11 -0.55 8.53 7.92 1xyjA9 ASN 174 HA 0.08 0.19 0.22 -0.75 4.76 4.49 1xyjA9 ASN 174 HB2 0.03 0.03 -0.09 -0.04 2.88 2.81 1xyjA9 ASN 174 HB3 0.03 0.09 0.07 -0.04 2.79 2.94 1xyjA9 ASN 174 HD21 0.06 0.01 0.01 -0.04 7.03 7.07 1xyjA9 ASN 174 HD22 0.05 0.04 0.02 -0.04 7.74 7.81 1xyjA9 PHE 175 H 0.19 0.18 -0.69 -0.55 8.34 7.48 1xyjA9 PHE 175 HA -0.21 0.08 0.43 -0.75 4.62 4.16 1xyjA9 PHE 175 HB2 -0.02 -0.06 0.00 -0.04 3.15 3.03 1xyjA9 PHE 175 HB3 0.01 0.05 0.04 -0.04 3.06 3.12 1xyjA9 PHE 175 HD2 0.08 -0.02 -0.16 -0.04 7.28 7.13 1xyjA9 PHE 175 HE2 0.23 -0.01 -0.03 -0.04 7.38 7.52 1xyjA9 PHE 175 HZ 0.18 0.01 -0.04 -0.04 7.32 7.43 1xyjA9 VAL 176 H 0.19 0.38 -0.09 -0.55 8.24 8.17 1xyjA9 VAL 176 HA 0.14 0.18 0.88 -0.75 4.13 4.57 1xyjA9 VAL 176 HB 0.13 -0.08 0.21 -0.04 2.12 2.34 1xyjA9 VAL 176 HG13 0.11 -0.01 -0.03 -0.04 0.97 0.99 1xyjA9 VAL 176 HG23 0.23 0.02 -0.12 -0.04 0.95 1.04 1xyjA9 HIS 177 H 0.20 0.27 0.27 -0.55 8.41 8.60 1xyjA9 HIS 177 HA 0.03 -0.04 0.40 -0.75 4.63 4.27 1xyjA9 HIS 177 HB2 0.04 0.03 0.18 -0.04 3.26 3.47 1xyjA9 HIS 177 HB3 0.04 -0.01 -0.01 -0.04 3.20 3.18 1xyjA9 HIS 177 HD2 0.02 0.02 0.00 -0.04 6.97 6.97 1xyjA9 HIS 177 HE1 0.01 0.05 0.02 -0.04 7.75 7.78 1xyjA9 ASP 178 H -0.51 0.13 0.08 -0.55 8.40 7.55 1xyjA9 ASP 178 HA -0.19 0.03 0.40 -0.75 4.63 4.11 1xyjA9 ASP 178 HB2 0.06 0.19 0.36 -0.04 2.71 3.29 1xyjA9 ASP 178 HB3 0.09 0.05 0.06 -0.04 2.70 2.86 1xyjA9 CYS 179 H 0.03 0.72 -0.39 -0.55 8.50 8.30 1xyjA9 CYS 179 HA 0.03 0.06 0.30 -0.75 4.58 4.22 1xyjA9 CYS 179 HB2 0.07 0.08 0.14 -0.04 2.97 3.21 1xyjA9 CYS 179 HB3 0.03 0.12 0.10 -0.04 2.97 3.17 1xyjA9 VAL 180 H 0.03 0.79 0.10 -0.55 8.24 8.61 1xyjA9 VAL 180 HA 0.03 0.11 0.37 -0.75 4.13 3.88 1xyjA9 VAL 180 HB 0.09 -0.04 -0.09 -0.04 2.12 2.04 1xyjA9 VAL 180 HG13 0.06 -0.01 -0.08 -0.04 0.97 0.89 1xyjA9 VAL 180 HG23 0.05 0.05 -0.07 -0.04 0.95 0.94 1xyjA9 ASN 181 H -0.02 0.03 -0.46 -0.55 8.53 7.54 1xyjA9 ASN 181 HA 0.01 0.05 0.26 -0.75 4.76 4.33 1xyjA9 ASN 181 HB2 -0.33 -0.11 0.10 -0.04 2.88 2.49 1xyjA9 ASN 181 HB3 -0.27 0.09 0.08 -0.04 2.79 2.64 1xyjA9 ASN 181 HD21 0.05 -0.02 0.03 -0.04 7.03 7.05 1xyjA9 ASN 181 HD22 -0.02 0.04 -0.01 -0.04 7.74 7.72 1xyjA9 ILE 182 H -0.18 0.62 -0.08 -0.55 8.25 8.06 1xyjA9 ILE 182 HA -0.13 -0.04 0.52 -0.75 4.18 3.78 1xyjA9 ILE 182 HB -0.48 0.24 0.17 -0.04 1.89 1.78 1xyjA9 ILE 182 HG12 -0.39 -0.01 0.09 -0.04 1.49 1.14 1xyjA9 ILE 182 HG13 -0.81 0.02 0.03 -0.04 1.21 0.41 1xyjA9 ILE 182 HG23 -0.35 -0.01 -0.12 -0.04 0.93 0.41 1xyjA9 ILE 182 HD13 -0.18 -0.02 0.05 -0.04 0.88 0.69 1xyjA9 THR 183 H 0.01 0.59 -0.15 -0.55 8.28 8.18 1xyjA9 THR 183 HA 0.21 0.03 0.42 -0.75 4.39 4.29 1xyjA9 THR 183 HB 0.05 0.09 0.19 -0.04 4.32 4.60 1xyjA9 THR 183 HG23 0.05 -0.00 -0.04 -0.04 1.22 1.18 1xyjA9 VAL 184 H 0.05 0.60 -0.23 -0.55 8.24 8.11 1xyjA9 VAL 184 HA 0.13 0.05 0.42 -0.75 4.13 3.98 1xyjA9 VAL 184 HB 0.06 0.09 0.12 -0.04 2.12 2.35 1xyjA9 VAL 184 HG13 0.10 -0.03 -0.06 -0.04 0.97 0.94 1xyjA9 VAL 184 HG23 0.09 -0.01 -0.16 -0.04 0.95 0.83 1xyjA9 ARG 185 H 0.01 0.70 0.03 -0.55 8.46 8.65 1xyjA9 ARG 185 HA -0.02 -0.08 0.48 -0.75 4.34 3.96 1xyjA9 ARG 185 HB2 -0.04 0.15 0.24 -0.04 1.90 2.21 1xyjA9 ARG 185 HB3 -0.04 0.01 0.07 -0.04 1.80 1.80 1xyjA9 ARG 185 HG2 -0.04 -0.00 0.02 -0.04 1.67 1.61 1xyjA9 ARG 185 HG3 -0.03 -0.06 0.09 -0.04 1.67 1.62 1xyjA9 ARG 185 HD2 -0.00 0.04 0.08 -0.04 3.22 3.30 1xyjA9 ARG 185 HD3 -0.03 -0.05 -0.01 -0.04 3.22 3.09 1xyjA9 GLN 186 H 0.05 0.78 -0.01 -0.55 8.47 8.74 1xyjA9 GLN 186 HA 0.01 -0.04 0.28 -0.75 4.36 3.86 1xyjA9 GLN 186 HB2 0.23 0.11 0.10 -0.04 2.15 2.55 1xyjA9 GLN 186 HB3 0.14 0.04 0.16 -0.04 2.02 2.32 1xyjA9 GLN 186 HG2 -0.04 0.06 0.09 -0.04 2.40 2.47 1xyjA9 GLN 186 HG3 -0.11 -0.04 0.02 -0.04 2.39 2.22 1xyjA9 GLN 186 HE21 -0.05 -0.03 -0.06 -0.04 6.97 6.78 1xyjA9 GLN 186 HE22 -0.05 -0.00 -0.05 -0.04 7.69 7.55 1xyjA9 HIS 187 H 0.14 0.29 -0.59 -0.55 8.41 7.71 1xyjA9 HIS 187 HA 0.07 0.19 0.89 -0.75 4.63 5.02 1xyjA9 HIS 187 HB2 0.11 0.09 0.06 -0.04 3.26 3.49 1xyjA9 HIS 187 HB3 0.18 -0.03 0.07 -0.04 3.20 3.37 1xyjA9 HIS 187 HD2 0.09 -0.03 0.03 -0.04 6.97 7.01 1xyjA9 HIS 187 HE1 0.08 0.04 -0.02 -0.04 7.75 7.81 1xyjA9 THR 188 H -0.00 0.47 0.18 -0.55 8.28 8.37 1xyjA9 THR 188 HA -0.99 0.13 0.88 -0.75 4.39 3.65 1xyjA9 THR 188 HB -0.28 0.04 0.12 -0.04 4.32 4.16 1xyjA9 THR 188 HG23 -0.11 0.03 0.14 -0.04 1.22 1.24 1xyjA9 VAL 189 H -0.12 0.68 0.30 -0.55 8.24 8.56 1xyjA9 VAL 189 HA -0.11 -0.03 0.35 -0.75 4.13 3.59 1xyjA9 VAL 189 HB -0.07 0.06 0.20 -0.04 2.12 2.27 1xyjA9 VAL 189 HG13 -0.04 0.00 -0.15 -0.04 0.97 0.74 1xyjA9 VAL 189 HG23 -0.05 -0.01 0.05 -0.04 0.95 0.90 1xyjA9 THR 190 H -0.07 0.15 -0.53 -0.55 8.28 7.28 1xyjA9 THR 190 HA -0.04 0.08 0.46 -0.75 4.39 4.13 1xyjA9 THR 190 HB -0.06 0.05 0.02 -0.04 4.32 4.29 1xyjA9 THR 190 HG23 -0.15 0.01 -0.10 -0.04 1.22 0.94 1xyjA9 THR 191 H -0.09 0.45 -0.34 -0.55 8.28 7.75 1xyjA9 THR 191 HA 0.05 0.13 0.69 -0.75 4.39 4.51 1xyjA9 THR 191 HB 0.08 -0.04 0.13 -0.04 4.32 4.45 1xyjA9 THR 191 HG23 0.26 -0.02 -0.05 -0.04 1.22 1.37 1xyjA9 THR 192 H -0.16 0.66 0.11 -0.55 8.28 8.35 1xyjA9 THR 192 HA 0.01 0.02 0.15 -0.75 4.39 3.81 1xyjA9 THR 192 HB -0.06 0.03 0.05 -0.04 4.32 4.29 1xyjA9 THR 192 HG23 -0.25 -0.00 -0.09 -0.04 1.22 0.84 1xyjA9 THR 193 H -0.05 0.35 -0.08 -0.55 8.28 7.96 1xyjA9 THR 193 HA -0.01 0.00 0.42 -0.75 4.39 4.05 1xyjA9 THR 193 HB -0.03 0.08 0.17 -0.04 4.32 4.50 1xyjA9 THR 193 HG23 -0.02 -0.01 -0.12 -0.04 1.22 1.04 1xyjA9 LYS 194 H 0.00 0.22 -0.69 -0.55 8.42 7.39 1xyjA9 LYS 194 HA 0.01 0.05 0.47 -0.75 4.32 4.10 1xyjA9 LYS 194 HB2 0.02 0.11 0.08 -0.04 1.87 2.04 1xyjA9 LYS 194 HB3 0.02 -0.02 0.04 -0.04 1.79 1.80 1xyjA9 LYS 194 HG2 0.00 -0.04 -0.03 -0.04 1.46 1.35 1xyjA9 LYS 194 HG3 0.01 -0.00 0.04 -0.04 1.46 1.46 1xyjA9 LYS 194 HD2 0.01 -0.01 0.08 -0.04 1.69 1.74 1xyjA9 LYS 194 HD3 0.01 0.02 0.09 -0.04 1.68 1.76 1xyjA9 LYS 194 HE2 0.01 -0.03 0.02 -0.04 2.99 2.94 1xyjA9 LYS 194 HE3 0.00 -0.01 0.00 -0.04 2.99 2.95 1xyjA9 GLY 195 H 0.02 0.35 -0.45 -0.55 8.43 7.81 1xyjA9 GLY 195 HA2 0.03 -0.02 0.32 -0.51 4.01 3.83 1xyjA9 GLY 195 HA3 0.03 0.09 0.82 -0.51 4.01 4.43 1xyjA9 GLU 196 H 0.05 0.49 0.31 -0.55 8.60 8.90 1xyjA9 GLU 196 HA 0.09 0.09 0.26 -0.75 4.29 3.97 1xyjA9 GLU 196 HB2 0.13 0.21 -0.16 -0.04 2.09 2.24 1xyjA9 GLU 196 HB3 0.20 -0.09 -0.34 -0.04 1.99 1.72 1xyjA9 GLU 196 HG2 0.25 0.05 -0.07 -0.04 2.34 2.53 1xyjA9 GLU 196 HG3 0.39 -0.14 -0.19 -0.04 2.34 2.35 1xyjA9 ASN 197 H 0.17 0.24 -0.04 -0.55 8.53 8.35 1xyjA9 ASN 197 HA 0.11 0.10 0.65 -0.75 4.76 4.87 1xyjA9 ASN 197 HB2 0.07 0.06 -0.16 -0.04 2.88 2.81 1xyjA9 ASN 197 HB3 0.08 -0.04 0.07 -0.04 2.79 2.87 1xyjA9 ASN 197 HD21 0.04 0.07 0.00 -0.04 7.03 7.10 1xyjA9 ASN 197 HD22 0.03 -0.02 -0.00 -0.04 7.74 7.71 1xyjA9 PHE 198 H 0.27 0.20 0.02 -0.55 8.34 8.27 1xyjA9 PHE 198 HA 0.07 0.06 0.66 -0.75 4.62 4.66 1xyjA9 PHE 198 HB2 0.06 -0.01 0.16 -0.04 3.15 3.32 1xyjA9 PHE 198 HB3 0.08 -0.03 0.03 -0.04 3.06 3.10 1xyjA9 PHE 198 HD2 0.07 -0.10 -0.12 -0.04 7.28 7.09 1xyjA9 PHE 198 HE2 0.08 0.05 -0.09 -0.04 7.38 7.38 1xyjA9 PHE 198 HZ 0.13 0.19 0.02 -0.04 7.32 7.62 1xyjA9 THR 199 H 0.12 0.22 0.25 -0.55 8.28 8.32 1xyjA9 THR 199 HA 0.08 0.18 0.57 -0.75 4.39 4.47 1xyjA9 THR 199 HB 0.03 -0.18 0.02 -0.04 4.32 4.15 1xyjA9 THR 199 HG23 0.03 0.01 0.10 -0.04 1.22 1.32 1xyjA9 GLU 200 H 0.04 0.23 0.16 -0.55 8.60 8.48 1xyjA9 GLU 200 HA 0.06 0.11 0.31 -0.75 4.29 4.01 1xyjA9 GLU 200 HB2 0.02 0.05 0.04 -0.04 2.09 2.16 1xyjA9 GLU 200 HB3 0.03 0.08 0.13 -0.04 1.99 2.19 1xyjA9 GLU 200 HG2 0.01 -0.09 0.15 -0.04 2.34 2.37 1xyjA9 GLU 200 HG3 -0.00 0.02 -0.03 -0.04 2.34 2.29 1xyjA9 THR 201 H -0.00 0.13 -0.15 -0.55 8.28 7.71 1xyjA9 THR 201 HA -0.02 0.10 0.45 -0.75 4.39 4.17 1xyjA9 THR 201 HB -0.08 0.04 0.02 -0.04 4.32 4.26 1xyjA9 THR 201 HG23 -0.03 0.01 0.00 -0.04 1.22 1.16 1xyjA9 ASP 202 H 0.02 0.23 -0.45 -0.55 8.40 7.65 1xyjA9 ASP 202 HA 0.14 0.13 0.55 -0.75 4.63 4.70 1xyjA9 ASP 202 HB2 0.07 -0.04 0.11 -0.04 2.71 2.80 1xyjA9 ASP 202 HB3 0.08 0.05 0.13 -0.04 2.70 2.93 1xyjA9 MET 203 H 0.12 0.60 -0.03 -0.55 8.47 8.61 1xyjA9 MET 203 HA 0.18 0.04 0.28 -0.75 4.52 4.26 1xyjA9 MET 203 HB2 0.10 0.01 0.01 -0.04 2.15 2.23 1xyjA9 MET 203 HB3 0.11 -0.02 0.02 -0.04 2.03 2.10 1xyjA9 MET 203 HG2 0.33 -0.03 -0.03 -0.04 2.63 2.86 1xyjA9 MET 203 HG3 0.22 0.14 -0.19 -0.04 2.56 2.69 1xyjA9 MET 203 HE3 0.09 -0.00 -0.02 -0.04 2.10 2.13 1xyjA9 LYS 204 H 0.04 0.43 -0.45 -0.55 8.42 7.88 1xyjA9 LYS 204 HA 0.03 0.02 0.54 -0.75 4.32 4.15 1xyjA9 LYS 204 HB2 0.00 0.09 0.17 -0.04 1.87 2.09 1xyjA9 LYS 204 HB3 -0.01 -0.01 0.01 -0.04 1.79 1.73 1xyjA9 LYS 204 HG2 -0.00 -0.03 0.00 -0.04 1.46 1.39 1xyjA9 LYS 204 HG3 0.01 -0.03 0.03 -0.04 1.46 1.43 1xyjA9 LYS 204 HD2 0.01 -0.02 -0.02 -0.04 1.69 1.62 1xyjA9 LYS 204 HD3 0.02 0.09 0.01 -0.04 1.68 1.76 1xyjA9 LYS 204 HE2 0.01 -0.07 -0.16 -0.04 2.99 2.72 1xyjA9 LYS 204 HE3 -0.01 -0.04 -0.12 -0.04 2.99 2.78 1xyjA9 ILE 205 H -0.01 0.39 -0.12 -0.55 8.25 7.97 1xyjA9 ILE 205 HA -0.02 -0.06 0.30 -0.75 4.18 3.65 1xyjA9 ILE 205 HB -0.17 0.15 0.15 -0.04 1.89 1.99 1xyjA9 ILE 205 HG12 -0.16 -0.12 -0.02 -0.04 1.49 1.15 1xyjA9 ILE 205 HG13 -0.05 0.14 0.14 -0.04 1.21 1.39 1xyjA9 ILE 205 HG23 -0.30 0.01 -0.10 -0.04 0.93 0.49 1xyjA9 ILE 205 HD13 0.03 -0.04 -0.06 -0.04 0.88 0.77 1xyjA9 MET 206 H -0.00 0.58 -0.20 -0.55 8.47 8.30 1xyjA9 MET 206 HA 0.02 0.06 0.36 -0.75 4.52 4.20 1xyjA9 MET 206 HB2 0.13 0.05 0.14 -0.04 2.15 2.43 1xyjA9 MET 206 HB3 0.14 -0.01 -0.00 -0.04 2.03 2.13 1xyjA9 MET 206 HG2 0.11 0.05 -0.06 -0.04 2.63 2.70 1xyjA9 MET 206 HG3 0.33 -0.09 -0.14 -0.04 2.56 2.62 1xyjA9 MET 206 HE3 0.34 -0.03 -0.01 -0.04 2.10 2.36 1xyjA9 GLU 207 H 0.06 0.64 -0.05 -0.55 8.60 8.70 1xyjA9 GLU 207 HA 0.06 0.02 0.37 -0.75 4.29 3.98 1xyjA9 GLU 207 HB2 0.05 0.12 0.17 -0.04 2.09 2.40 1xyjA9 GLU 207 HB3 0.06 -0.08 0.03 -0.04 1.99 1.96 1xyjA9 GLU 207 HG2 0.08 -0.04 -0.05 -0.04 2.34 2.29 1xyjA9 GLU 207 HG3 0.08 0.08 0.06 -0.04 2.34 2.52 1xyjA9 ARG 208 H 0.03 0.71 -0.11 -0.55 8.46 8.53 1xyjA9 ARG 208 HA 0.05 -0.03 0.37 -0.75 4.34 3.98 1xyjA9 ARG 208 HB2 0.04 0.15 -0.02 -0.04 1.90 2.03 1xyjA9 ARG 208 HB3 0.07 0.08 0.06 -0.04 1.80 1.97 1xyjA9 ARG 208 HG2 0.08 -0.01 0.00 -0.04 1.67 1.70 1xyjA9 ARG 208 HG3 0.07 -0.06 -0.07 -0.04 1.67 1.57 1xyjA9 ARG 208 HD2 0.10 -0.09 -0.04 -0.04 3.22 3.15 1xyjA9 ARG 208 HD3 0.12 0.05 -0.19 -0.04 3.22 3.16 1xyjA9 VAL 209 H 0.01 0.77 -0.09 -0.55 8.24 8.38 1xyjA9 VAL 209 HA -0.07 0.01 0.58 -0.75 4.13 3.90 1xyjA9 VAL 209 HB -0.01 -0.03 0.03 -0.04 2.12 2.08 1xyjA9 VAL 209 HG13 -0.04 0.03 -0.01 -0.04 0.97 0.92 1xyjA9 VAL 209 HG23 -0.26 -0.00 -0.09 -0.04 0.95 0.55 1xyjA9 VAL 210 H -0.00 0.60 0.03 -0.55 8.24 8.31 1xyjA9 VAL 210 HA -0.05 0.06 0.49 -0.75 4.13 3.88 1xyjA9 VAL 210 HB 0.04 0.07 0.15 -0.04 2.12 2.34 1xyjA9 VAL 210 HG13 0.02 -0.01 0.00 -0.04 0.97 0.94 1xyjA9 VAL 210 HG23 0.04 0.00 -0.00 -0.04 0.95 0.95 1xyjA9 GLU 211 H 0.02 0.64 -0.24 -0.55 8.60 8.48 1xyjA9 GLU 211 HA 0.04 0.03 0.57 -0.75 4.29 4.18 1xyjA9 GLU 211 HB2 0.06 0.06 0.14 -0.04 2.09 2.31 1xyjA9 GLU 211 HB3 0.05 0.19 0.17 -0.04 1.99 2.36 1xyjA9 GLU 211 HG2 0.10 -0.05 -0.11 -0.04 2.34 2.24 1xyjA9 GLU 211 HG3 0.12 -0.02 0.06 -0.04 2.34 2.46 1xyjA9 GLN 212 H -0.01 0.41 -0.14 -0.55 8.47 8.18 1xyjA9 GLN 212 HA 0.00 -0.02 0.31 -0.75 4.36 3.90 1xyjA9 GLN 212 HB2 -0.03 -0.06 0.13 -0.04 2.15 2.15 1xyjA9 GLN 212 HB3 -0.05 0.10 0.19 -0.04 2.02 2.22 1xyjA9 GLN 212 HG2 -0.17 -0.05 -0.04 -0.04 2.40 2.10 1xyjA9 GLN 212 HG3 -0.13 0.16 -0.22 -0.04 2.39 2.15 1xyjA9 GLN 212 HE21 -0.07 -0.01 0.14 -0.04 6.97 6.98 1xyjA9 GLN 212 HE22 -0.07 0.04 0.04 -0.04 7.69 7.66 1xyjA9 MET 213 H -0.06 0.36 -0.59 -0.55 8.47 7.62 1xyjA9 MET 213 HA -0.09 0.08 0.83 -0.75 4.52 4.58 1xyjA9 MET 213 HB2 -0.11 -0.06 0.04 -0.04 2.15 1.98 1xyjA9 MET 213 HB3 -0.14 0.02 -0.09 -0.04 2.03 1.77 1xyjA9 MET 213 HG2 -0.08 0.12 0.08 -0.04 2.63 2.71 1xyjA9 MET 213 HG3 -0.08 -0.05 -0.24 -0.04 2.56 2.15 1xyjA9 MET 213 HE3 -0.28 0.01 -0.27 -0.04 2.10 1.51 1xyjA9 CYS 214 H -0.04 0.40 -0.09 -0.55 8.50 8.23 1xyjA9 CYS 214 HA -0.09 0.09 0.79 -0.75 4.58 4.62 1xyjA9 CYS 214 HB2 -0.02 0.03 0.12 -0.04 2.97 3.06 1xyjA9 CYS 214 HB3 -0.01 0.04 0.32 -0.04 2.97 3.28 1xyjA9 VAL 215 H -0.01 0.41 0.01 -0.55 8.24 8.10 1xyjA9 VAL 215 HA -0.02 0.08 0.19 -0.75 4.13 3.62 1xyjA9 VAL 215 HB 0.08 -0.01 -0.03 -0.04 2.12 2.12 1xyjA9 VAL 215 HG13 0.20 0.01 -0.03 -0.04 0.97 1.11 1xyjA9 VAL 215 HG23 0.02 -0.02 0.04 -0.04 0.95 0.94 1xyjA9 THR 216 H -0.03 0.22 -0.27 -0.55 8.28 7.65 1xyjA9 THR 216 HA -0.02 0.05 0.13 -0.75 4.39 3.80 1xyjA9 THR 216 HB -0.04 0.12 0.12 -0.04 4.32 4.48 1xyjA9 THR 216 HG23 -0.08 0.02 0.02 -0.04 1.22 1.14 1xyjA9 GLN 217 H -0.10 0.29 -0.27 -0.55 8.47 7.84 1xyjA9 GLN 217 HA -0.10 0.00 0.37 -0.75 4.36 3.87 1xyjA9 GLN 217 HB2 -0.34 -0.04 0.03 -0.04 2.15 1.77 1xyjA9 GLN 217 HB3 -0.22 -0.02 0.09 -0.04 2.02 1.83 1xyjA9 GLN 217 HG2 -0.31 0.01 0.06 -0.04 2.40 2.11 1xyjA9 GLN 217 HG3 -0.18 0.09 -0.04 -0.04 2.39 2.22 1xyjA9 GLN 217 HE21 -0.17 0.72 0.20 -0.04 6.97 7.68 1xyjA9 GLN 217 HE22 -0.20 -0.08 0.02 -0.04 7.69 7.39 1xyjA9 TYR 218 H -0.01 0.53 -0.31 -0.55 8.29 7.94 1xyjA9 TYR 218 HA -0.11 -0.02 0.60 -0.75 4.56 4.27 1xyjA9 TYR 218 HB2 -0.28 0.08 0.14 -0.04 3.06 2.95 1xyjA9 TYR 218 HB3 -0.36 0.09 0.13 -0.04 2.98 2.81 1xyjA9 TYR 218 HD2 -0.44 0.00 0.03 -0.04 7.15 6.70 1xyjA9 TYR 218 HE2 0.09 -0.02 0.00 -0.04 6.85 6.88 1xyjA9 GLN 219 H -0.02 0.45 -0.21 -0.55 8.47 8.14 1xyjA9 GLN 219 HA -0.07 0.11 0.86 -0.75 4.36 4.51 1xyjA9 GLN 219 HB2 0.00 -0.04 0.12 -0.04 2.15 2.19 1xyjA9 GLN 219 HB3 0.04 -0.01 -0.10 -0.04 2.02 1.91 1xyjA9 GLN 219 HG2 0.01 0.01 -0.43 -0.04 2.40 1.95 1xyjA9 GLN 219 HG3 -0.01 0.07 -0.18 -0.04 2.39 2.22 1xyjA9 GLN 219 HE21 0.05 -0.07 -0.16 -0.04 6.97 6.75 1xyjA9 GLN 219 HE22 0.04 -0.01 -0.05 -0.04 7.69 7.62 1xyjA9 LYS 220 H -0.04 0.33 0.08 -0.55 8.42 8.23 1xyjA9 LYS 220 HA -0.02 0.16 0.80 -0.75 4.32 4.51 1xyjA9 LYS 220 HB2 -0.02 -0.01 0.13 -0.04 1.87 1.93 1xyjA9 LYS 220 HB3 -0.03 0.02 -0.05 -0.04 1.79 1.69 1xyjA9 LYS 220 HG2 -0.05 -0.07 -0.35 -0.04 1.46 0.95 1xyjA9 LYS 220 HG3 -0.05 -0.00 -0.16 -0.04 1.46 1.21 1xyjA9 LYS 220 HD2 -0.04 -0.04 -0.08 -0.04 1.69 1.48 1xyjA9 LYS 220 HD3 -0.03 0.00 -0.06 -0.04 1.68 1.55 1xyjA9 LYS 220 HE2 -0.03 0.01 -0.01 -0.04 2.99 2.92 1xyjA9 LYS 220 HE3 -0.04 -0.02 -0.05 -0.04 2.99 2.83 1xyjA9 GLU 221 H -0.03 0.10 0.03 -0.55 8.60 8.15 1xyjA9 GLU 221 HA 0.00 0.21 0.90 -0.75 4.29 4.65 1xyjA9 GLU 221 HB2 -0.05 -0.00 0.04 -0.04 2.09 2.04 1xyjA9 GLU 221 HB3 -0.03 0.04 0.19 -0.04 1.99 2.15 1xyjA9 GLU 221 HG2 -0.02 0.04 0.03 -0.04 2.34 2.34 1xyjA9 GLU 221 HG3 -0.03 -0.02 0.03 -0.04 2.34 2.28 1xyjA9 SER 222 H -0.04 0.33 0.20 -0.55 8.46 8.40 1xyjA9 SER 222 HA -0.02 0.09 0.38 -0.75 4.49 4.19 1xyjA9 SER 222 HB2 -0.25 0.03 0.24 -0.04 3.95 3.93 1xyjA9 SER 222 HB3 -0.15 0.10 0.05 -0.04 3.93 3.90 1xyjA9 GLU 223 H 0.02 0.03 -0.48 -0.55 8.60 7.63 1xyjA9 GLU 223 HA 0.09 0.06 0.32 -0.75 4.29 4.00 1xyjA9 GLU 223 HB2 -0.00 -0.03 -0.23 -0.04 2.09 1.79 1xyjA9 GLU 223 HB3 -0.01 0.04 -0.12 -0.04 1.99 1.86 1xyjA9 GLU 223 HG2 -0.10 -0.03 -0.01 -0.04 2.34 2.16 1xyjA9 GLU 223 HG3 -0.05 0.00 -0.11 -0.04 2.34 2.14 1xyjA9 ALA 224 H 0.06 0.16 -0.42 -0.55 8.40 7.66 1xyjA9 ALA 224 HA 0.05 0.05 0.32 -0.75 4.34 4.01 1xyjA9 ALA 224 HB3 0.07 0.05 0.09 -0.04 1.41 1.58 1xyjA9 TYR 225 H 0.21 0.28 -0.37 -0.55 8.29 7.86 1xyjA9 TYR 225 HA 0.02 -0.00 0.34 -0.75 4.56 4.16 1xyjA9 TYR 225 HB2 -0.00 0.02 0.01 -0.04 3.06 3.04 1xyjA9 TYR 225 HB3 -0.04 0.02 -0.07 -0.04 2.98 2.86 1xyjA9 TYR 225 HD2 -0.02 -0.05 -0.03 -0.04 7.15 7.01 1xyjA9 TYR 225 HE2 -0.01 -0.03 0.03 -0.04 6.85 6.80 1xyjA9 TYR 226 H 0.23 0.39 -0.03 -0.55 8.29 8.33 1xyjA9 TYR 226 HA 0.01 -0.01 0.48 -0.75 4.56 4.29 1xyjA9 TYR 226 HB2 -0.02 0.03 0.22 -0.04 3.06 3.25 1xyjA9 TYR 226 HB3 -0.00 -0.04 -0.11 -0.04 2.98 2.78 1xyjA9 TYR 226 HD2 -0.04 -0.02 -0.21 -0.04 7.15 6.84 1xyjA9 TYR 226 HE2 -0.06 -0.02 -0.02 -0.04 6.85 6.71 1xyjA9 GLN 227 H 0.11 0.46 -0.24 -0.55 8.47 8.26 1xyjA9 GLN 227 HA 0.04 0.11 0.71 -0.75 4.36 4.46 1xyjA9 GLN 227 HB2 0.03 0.08 0.02 -0.04 2.15 2.24 1xyjA9 GLN 227 HB3 0.02 -0.05 -0.03 -0.04 2.02 1.92 1xyjA9 GLN 227 HG2 0.03 0.01 -0.05 -0.04 2.40 2.35 1xyjA9 GLN 227 HG3 0.07 -0.03 -0.44 -0.04 2.39 1.95 1xyjA9 GLN 227 HE21 -0.14 -0.01 -0.06 -0.04 6.97 6.72 1xyjA9 GLN 227 HE22 -0.09 -0.02 -0.04 -0.04 7.69 7.50 1xyjA9 ARG 228 H -0.01 0.15 0.06 -0.55 8.46 8.11 1xyjA9 ARG 228 HA -0.02 0.01 0.36 -0.75 4.34 3.93 1xyjA9 ARG 228 HB2 0.00 0.25 -0.01 -0.04 1.90 2.10 1xyjA9 ARG 228 HB3 -0.01 -0.01 0.07 -0.04 1.80 1.82 1xyjA9 ARG 228 HG2 -0.00 -0.04 -0.03 -0.04 1.67 1.56 1xyjA9 ARG 228 HG3 0.00 0.03 -0.30 -0.04 1.67 1.36 1xyjA9 ARG 228 HD2 -0.00 -0.01 -0.04 -0.04 3.22 3.13 1xyjA9 ARG 228 HD3 -0.00 0.03 -0.03 -0.04 3.22 3.18 1xyjA9 ARG 229 H -0.03 0.89 0.06 -0.55 8.46 8.83 1xyjA9 ARG 229 HA -0.16 0.14 0.70 -0.75 4.34 4.26 1xyjA9 ARG 229 HB2 0.13 -0.03 -0.10 -0.04 1.90 1.86 1xyjA9 ARG 229 HB3 -0.08 -0.04 0.19 -0.04 1.80 1.83 1xyjA9 ARG 229 HG2 0.01 -0.00 -0.02 -0.04 1.67 1.62 1xyjA9 ARG 229 HG3 0.05 0.14 0.03 -0.04 1.67 1.85 1xyjA9 ARG 229 HD2 0.08 -0.04 -0.01 -0.04 3.22 3.21 1xyjA9 ARG 229 HD3 0.19 -0.05 -0.06 -0.04 3.22 3.26 1xyjA9 ALA 230 H -0.14 0.01 -0.77 -0.55 8.40 6.95 1xyjA9 ALA 230 HA -0.31 0.26 0.60 -0.75 4.34 4.14 1xyjA9 ALA 230 HB3 -0.05 0.00 -0.02 -0.04 1.41 1.30 1xyjA9 SER 231 H -0.58 0.69 -0.68 -0.55 8.46 7.33 1xyjA9 SER 231 HA -0.11 0.07 0.14 -0.75 4.49 3.84 1xyjA9 SER 231 HB2 -0.10 0.02 -0.13 -0.04 3.95 3.70 1xyjA9 SER 231 HB3 -0.05 -0.03 0.02 -0.04 3.93 3.83