============================================================================= 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 6.640 -8.564 -1.601 -99.200 -91.000 HIS 20 0.900 -5.279 14.560 -3.298 -99.200 -91.000 PHE 21 1.000 -8.894 9.038 -0.715 -99.200 -91.000 TYR 25 0.840 -20.607 6.196 -4.425 -99.200 -91.000 TYR 29 0.840 -16.863 2.370 -0.607 -99.200 -91.000 TYR 30 0.840 -10.900 3.227 0.202 -99.200 -91.000 TYR 35 0.840 -13.774 1.817 10.493 -99.200 -91.000 TYR 37 0.840 -6.279 2.544 4.592 -99.200 -91.000 TYR 42 0.840 2.863 -6.911 4.552 -99.200 -91.000 TYR 43 0.840 9.870 -1.451 2.079 -99.200 -91.000 TYR 49 0.840 14.777 -4.132 -14.620 -99.200 -91.000 PHE 55 1.000 9.468 0.135 -4.254 -99.200 -91.000 HIS 57 0.900 0.278 -3.631 -9.609 -99.200 -91.000 HIS 67 0.900 -6.601 -3.207 2.940 -99.200 -91.000 PHE 78 1.000 -11.333 -4.532 -0.716 -99.200 -91.000 TYR 98 0.840 11.301 4.680 -4.472 -99.200 -91.000 TYR 105 0.840 17.860 -0.369 2.936 -99.200 -91.000 TYR 106 0.840 19.677 5.192 -3.768 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xyjA20 VAL 121 HA 0.03 -0.04 0.07 -0.75 4.13 3.43 1xyjA20 VAL 121 HB 0.03 -0.02 0.11 -0.04 2.12 2.19 1xyjA20 VAL 121 HG13 0.02 -0.01 0.03 -0.04 0.97 0.96 1xyjA20 VAL 121 HG23 0.02 0.00 -0.01 -0.04 0.95 0.92 1xyjA20 VAL 122 H 0.03 0.39 0.15 -0.55 8.24 8.26 1xyjA20 VAL 122 HA 0.07 0.09 0.73 -0.75 4.13 4.27 1xyjA20 VAL 122 HB 0.05 0.11 -0.19 -0.04 2.12 2.05 1xyjA20 VAL 122 HG13 0.03 -0.01 -0.21 -0.04 0.97 0.73 1xyjA20 VAL 122 HG23 0.09 -0.05 -0.14 -0.04 0.95 0.81 1xyjA20 GLY 123 H 0.04 0.07 -0.02 -0.55 8.43 7.97 1xyjA20 GLY 123 HA2 0.01 0.24 0.81 -0.51 4.01 4.56 1xyjA20 GLY 123 HA3 0.01 0.02 0.36 -0.51 4.01 3.89 1xyjA20 GLY 124 H -0.00 0.20 0.01 -0.55 8.43 8.09 1xyjA20 GLY 124 HA2 -0.00 0.14 0.78 -0.51 4.01 4.41 1xyjA20 GLY 124 HA3 -0.01 0.09 0.27 -0.51 4.01 3.85 1xyjA20 LEU 125 H 0.02 0.06 0.13 -0.55 8.37 8.03 1xyjA20 LEU 125 HA -0.03 0.24 0.64 -0.75 4.35 4.43 1xyjA20 LEU 125 HB2 0.07 -0.09 0.03 -0.04 1.64 1.62 1xyjA20 LEU 125 HB3 0.03 0.05 0.14 -0.04 1.64 1.82 1xyjA20 LEU 125 HG -0.09 -0.11 -0.44 -0.04 1.64 0.95 1xyjA20 LEU 125 HD13 -0.24 0.02 -0.06 -0.04 0.93 0.60 1xyjA20 LEU 125 HD23 -0.32 0.05 0.11 -0.04 0.89 0.68 1xyjA20 GLY 126 H 0.03 0.00 0.15 -0.55 8.43 8.07 1xyjA20 GLY 126 HA2 0.01 0.07 0.34 -0.51 4.01 3.92 1xyjA20 GLY 126 HA3 0.04 0.20 0.76 -0.51 4.01 4.50 1xyjA20 GLY 127 H 0.06 -0.14 -0.13 -0.55 8.43 7.67 1xyjA20 GLY 127 HA2 0.01 0.05 0.21 -0.51 4.01 3.77 1xyjA20 GLY 127 HA3 -0.03 0.22 0.76 -0.51 4.01 4.44 1xyjA20 TYR 128 H 0.21 -0.09 -0.14 -0.55 8.29 7.72 1xyjA20 TYR 128 HA -0.02 0.05 0.23 -0.75 4.56 4.06 1xyjA20 TYR 128 HB2 -0.02 -0.11 0.04 -0.04 3.06 2.92 1xyjA20 TYR 128 HB3 0.11 0.17 -0.03 -0.04 2.98 3.20 1xyjA20 TYR 128 HD2 -0.01 0.06 -0.20 -0.04 7.15 6.96 1xyjA20 TYR 128 HE2 -0.05 -0.00 0.02 -0.04 6.85 6.78 1xyjA20 MET 129 H 0.10 0.35 0.30 -0.55 8.47 8.67 1xyjA20 MET 129 HA 0.01 0.22 0.88 -0.75 4.52 4.89 1xyjA20 MET 129 HB2 -0.33 0.05 0.19 -0.04 2.15 2.02 1xyjA20 MET 129 HB3 -0.28 -0.03 0.14 -0.04 2.03 1.82 1xyjA20 MET 129 HG2 -0.05 0.02 0.08 -0.04 2.63 2.63 1xyjA20 MET 129 HG3 -0.06 0.09 -0.10 -0.04 2.56 2.45 1xyjA20 MET 129 HE3 -0.07 -0.01 0.01 -0.04 2.10 1.99 1xyjA20 LEU 130 H -0.07 0.30 0.19 -0.55 8.37 8.25 1xyjA20 LEU 130 HA 0.08 0.06 0.45 -0.75 4.35 4.18 1xyjA20 LEU 130 HB2 -0.45 0.02 -0.31 -0.04 1.64 0.86 1xyjA20 LEU 130 HB3 -0.30 0.02 -0.30 -0.04 1.64 1.03 1xyjA20 LEU 130 HG -0.15 0.06 -0.29 -0.04 1.64 1.22 1xyjA20 LEU 130 HD13 -0.49 -0.00 -0.17 -0.04 0.93 0.23 1xyjA20 LEU 130 HD23 -0.04 0.00 -0.08 -0.04 0.89 0.73 1xyjA20 GLY 131 H 0.16 0.68 0.24 -0.55 8.43 8.98 1xyjA20 GLY 131 HA2 0.24 0.07 0.52 -0.51 4.01 4.34 1xyjA20 GLY 131 HA3 0.18 0.01 0.25 -0.51 4.01 3.93 1xyjA20 SER 132 H 0.07 0.11 0.14 -0.55 8.46 8.24 1xyjA20 SER 132 HA 0.02 -0.02 0.39 -0.75 4.49 4.12 1xyjA20 SER 132 HB2 0.03 0.06 0.00 -0.04 3.95 4.00 1xyjA20 SER 132 HB3 0.03 0.02 0.11 -0.04 3.93 4.04 1xyjA20 ALA 133 H 0.01 0.05 0.21 -0.55 8.40 8.13 1xyjA20 ALA 133 HA 0.01 0.25 0.56 -0.75 4.34 4.39 1xyjA20 ALA 133 HB3 0.01 -0.01 0.09 -0.04 1.41 1.46 1xyjA20 MET 134 H 0.02 0.43 0.24 -0.55 8.47 8.62 1xyjA20 MET 134 HA 0.02 0.11 0.72 -0.75 4.52 4.62 1xyjA20 MET 134 HB2 0.03 -0.18 -0.11 -0.04 2.15 1.86 1xyjA20 MET 134 HB3 0.04 -0.01 -0.03 -0.04 2.03 1.99 1xyjA20 MET 134 HG2 0.02 0.14 -0.75 -0.04 2.63 2.00 1xyjA20 MET 134 HG3 0.03 -0.19 -0.13 -0.04 2.56 2.23 1xyjA20 MET 134 HE3 0.01 -0.08 0.02 -0.04 2.10 2.01 1xyjA20 SER 135 H 0.04 0.09 -0.03 -0.55 8.46 8.01 1xyjA20 SER 135 HA 0.12 0.42 0.69 -0.75 4.49 4.96 1xyjA20 SER 135 HB2 0.03 -0.02 0.10 -0.04 3.95 4.02 1xyjA20 SER 135 HB3 0.04 0.11 -0.44 -0.04 3.93 3.59 1xyjA20 ARG 136 H -0.07 0.20 0.09 -0.55 8.46 8.12 1xyjA20 ARG 136 HA -0.25 0.11 0.80 -0.75 4.34 4.25 1xyjA20 ARG 136 HB2 -0.58 -0.14 0.03 -0.04 1.90 1.16 1xyjA20 ARG 136 HB3 -1.61 0.10 0.12 -0.04 1.80 0.38 1xyjA20 ARG 136 HG2 -0.20 -0.03 0.08 -0.04 1.67 1.48 1xyjA20 ARG 136 HG3 -0.31 -0.01 -0.01 -0.04 1.67 1.30 1xyjA20 ARG 136 HD2 -0.13 0.01 -0.01 -0.04 3.22 3.05 1xyjA20 ARG 136 HD3 -0.30 0.13 0.11 -0.04 3.22 3.12 1xyjA20 PRO 137 HA -0.04 0.12 0.29 -0.51 4.44 4.31 1xyjA20 PRO 137 HB2 -0.03 0.01 -0.11 -0.04 2.28 2.10 1xyjA20 PRO 137 HB3 0.01 0.02 -0.00 -0.04 2.02 2.00 1xyjA20 PRO 137 HG2 -0.01 -0.06 0.02 -0.04 2.03 1.94 1xyjA20 PRO 137 HG3 0.06 0.00 0.15 -0.04 2.03 2.20 1xyjA20 PRO 137 HD2 0.02 -0.01 0.19 -0.04 3.68 3.84 1xyjA20 PRO 137 HD3 0.13 0.37 0.32 -0.04 3.65 4.43 1xyjA20 LEU 138 H -0.18 0.00 -0.37 -0.55 8.37 7.28 1xyjA20 LEU 138 HA -0.30 -0.09 0.29 -0.75 4.35 3.50 1xyjA20 LEU 138 HB2 -0.15 0.07 -0.21 -0.04 1.64 1.32 1xyjA20 LEU 138 HB3 -0.12 0.09 -0.02 -0.04 1.64 1.55 1xyjA20 LEU 138 HG -0.10 0.00 -0.05 -0.04 1.64 1.45 1xyjA20 LEU 138 HD13 -0.14 0.04 -0.18 -0.04 0.93 0.61 1xyjA20 LEU 138 HD23 -0.16 -0.02 -0.03 -0.04 0.89 0.64 1xyjA20 ILE 139 H -0.68 0.05 0.06 -0.55 8.25 7.12 1xyjA20 ILE 139 HA -0.29 0.19 0.62 -0.75 4.18 3.94 1xyjA20 ILE 139 HB -1.40 -0.01 0.03 -0.04 1.89 0.47 1xyjA20 ILE 139 HG12 -0.20 0.10 -0.10 -0.04 1.49 1.25 1xyjA20 ILE 139 HG13 -0.29 -0.05 -0.07 -0.04 1.21 0.75 1xyjA20 ILE 139 HG23 -0.57 -0.08 0.03 -0.04 0.93 0.28 1xyjA20 ILE 139 HD13 0.01 -0.01 -0.01 -0.04 0.88 0.83 1xyjA20 HIS 140 H -0.48 0.10 0.12 -0.55 8.41 7.60 1xyjA20 HIS 140 HA -0.04 0.17 0.40 -0.75 4.63 4.41 1xyjA20 HIS 140 HB2 0.03 0.02 0.01 -0.04 3.26 3.28 1xyjA20 HIS 140 HB3 -0.01 0.09 0.11 -0.04 3.20 3.35 1xyjA20 HIS 140 HD2 0.09 -0.22 0.00 -0.04 6.97 6.80 1xyjA20 HIS 140 HE1 0.03 0.05 0.04 -0.04 7.75 7.82 1xyjA20 PHE 141 H -0.25 0.01 -0.13 -0.55 8.34 7.42 1xyjA20 PHE 141 HA -0.02 -0.05 0.25 -0.75 4.62 4.05 1xyjA20 PHE 141 HB2 -0.01 0.27 -0.06 -0.04 3.15 3.30 1xyjA20 PHE 141 HB3 0.01 -0.16 0.17 -0.04 3.06 3.04 1xyjA20 PHE 141 HD2 -0.09 0.00 0.02 -0.04 7.28 7.17 1xyjA20 PHE 141 HE2 -0.04 0.03 -0.03 -0.04 7.38 7.30 1xyjA20 PHE 141 HZ -0.14 0.05 -0.03 -0.04 7.32 7.16 1xyjA20 GLY 142 H 0.37 0.02 -0.18 -0.55 8.43 8.09 1xyjA20 GLY 142 HA2 0.12 0.24 0.58 -0.51 4.01 4.44 1xyjA20 GLY 142 HA3 0.13 -0.01 0.30 -0.51 4.01 3.93 1xyjA20 ASN 143 H 0.13 0.23 -1.06 -0.55 8.53 7.28 1xyjA20 ASN 143 HA 0.05 0.20 0.67 -0.75 4.76 4.92 1xyjA20 ASN 143 HB2 -0.02 0.04 0.00 -0.04 2.88 2.87 1xyjA20 ASN 143 HB3 0.00 -0.19 -0.04 -0.04 2.79 2.51 1xyjA20 ASN 143 HD21 -0.06 0.05 -0.01 -0.04 7.03 6.97 1xyjA20 ASN 143 HD22 -0.02 0.03 0.03 -0.04 7.74 7.74 1xyjA20 ASP 144 H 0.07 -0.03 0.06 -0.55 8.40 7.95 1xyjA20 ASP 144 HA 0.07 0.32 0.79 -0.75 4.63 5.06 1xyjA20 ASP 144 HB2 0.07 -0.12 0.16 -0.04 2.71 2.79 1xyjA20 ASP 144 HB3 0.07 0.08 0.03 -0.04 2.70 2.84 1xyjA20 TYR 145 H 0.17 0.15 0.17 -0.55 8.29 8.23 1xyjA20 TYR 145 HA 0.03 0.18 0.38 -0.75 4.56 4.39 1xyjA20 TYR 145 HB2 -0.01 0.09 0.15 -0.04 3.06 3.26 1xyjA20 TYR 145 HB3 -0.02 -0.12 0.20 -0.04 2.98 3.00 1xyjA20 TYR 145 HD2 -0.05 -0.03 -0.09 -0.04 7.15 6.94 1xyjA20 TYR 145 HE2 -0.18 0.01 -0.03 -0.04 6.85 6.62 1xyjA20 GLU 146 H 0.23 0.06 -0.00 -0.55 8.60 8.34 1xyjA20 GLU 146 HA 0.24 0.13 0.17 -0.75 4.29 4.07 1xyjA20 GLU 146 HB2 -0.03 -0.01 0.01 -0.04 2.09 2.02 1xyjA20 GLU 146 HB3 0.03 0.07 0.01 -0.04 1.99 2.05 1xyjA20 GLU 146 HG2 0.12 0.04 0.01 -0.04 2.34 2.47 1xyjA20 GLU 146 HG3 0.11 -0.10 0.10 -0.04 2.34 2.41 1xyjA20 ASP 147 H 0.03 -0.06 -0.44 -0.55 8.40 7.39 1xyjA20 ASP 147 HA -0.12 0.04 0.42 -0.75 4.63 4.21 1xyjA20 ASP 147 HB2 0.10 -0.10 -0.04 -0.04 2.71 2.63 1xyjA20 ASP 147 HB3 0.08 -0.03 -0.35 -0.04 2.70 2.37 1xyjA20 ARG 148 H 0.08 0.51 -0.17 -0.55 8.46 8.33 1xyjA20 ARG 148 HA 0.08 0.04 0.14 -0.75 4.34 3.85 1xyjA20 ARG 148 HB2 0.04 0.20 0.16 -0.04 1.90 2.26 1xyjA20 ARG 148 HB3 0.01 0.02 -0.01 -0.04 1.80 1.78 1xyjA20 ARG 148 HG2 0.05 0.01 0.00 -0.04 1.67 1.70 1xyjA20 ARG 148 HG3 0.03 0.02 0.01 -0.04 1.67 1.69 1xyjA20 ARG 148 HD2 0.02 0.00 -0.03 -0.04 3.22 3.17 1xyjA20 ARG 148 HD3 0.04 -0.10 0.06 -0.04 3.22 3.17 1xyjA20 TYR 149 H 0.09 0.50 -0.14 -0.55 8.29 8.19 1xyjA20 TYR 149 HA -0.11 0.02 0.41 -0.75 4.56 4.13 1xyjA20 TYR 149 HB2 -0.33 -0.01 0.08 -0.04 3.06 2.76 1xyjA20 TYR 149 HB3 -0.07 0.01 0.09 -0.04 2.98 2.97 1xyjA20 TYR 149 HD2 0.00 0.04 -0.03 -0.04 7.15 7.11 1xyjA20 TYR 149 HE2 -0.01 -0.03 -0.04 -0.04 6.85 6.73 1xyjA20 TYR 150 H 0.20 0.42 -0.36 -0.55 8.29 8.00 1xyjA20 TYR 150 HA -0.26 0.07 0.72 -0.75 4.56 4.33 1xyjA20 TYR 150 HB2 -0.04 0.15 0.22 -0.04 3.06 3.35 1xyjA20 TYR 150 HB3 0.24 -0.00 0.03 -0.04 2.98 3.21 1xyjA20 TYR 150 HD2 0.18 0.01 -0.07 -0.04 7.15 7.23 1xyjA20 TYR 150 HE2 0.10 -0.03 -0.06 -0.04 6.85 6.82 1xyjA20 ARG 151 H 0.22 0.69 0.15 -0.55 8.46 8.96 1xyjA20 ARG 151 HA 0.10 -0.01 0.13 -0.75 4.34 3.80 1xyjA20 ARG 151 HB2 0.15 0.02 -0.02 -0.04 1.90 2.01 1xyjA20 ARG 151 HB3 0.07 0.03 -0.08 -0.04 1.80 1.77 1xyjA20 ARG 151 HG2 0.05 -0.00 0.01 -0.04 1.67 1.69 1xyjA20 ARG 151 HG3 0.20 -0.04 -0.01 -0.04 1.67 1.79 1xyjA20 ARG 151 HD2 0.04 0.00 -0.05 -0.04 3.22 3.17 1xyjA20 ARG 151 HD3 0.03 0.05 -0.04 -0.04 3.22 3.22 1xyjA20 GLU 152 H -0.02 0.57 -0.21 -0.55 8.60 8.40 1xyjA20 GLU 152 HA 0.03 0.06 0.59 -0.75 4.29 4.23 1xyjA20 GLU 152 HB2 0.03 -0.03 0.07 -0.04 2.09 2.11 1xyjA20 GLU 152 HB3 0.01 -0.03 0.10 -0.04 1.99 2.02 1xyjA20 GLU 152 HG2 -0.10 0.05 0.09 -0.04 2.34 2.34 1xyjA20 GLU 152 HG3 -0.05 -0.01 0.00 -0.04 2.34 2.24 1xyjA20 ASN 153 H -0.21 0.26 -0.06 -0.55 8.53 7.98 1xyjA20 ASN 153 HA -0.45 0.02 0.31 -0.75 4.76 3.88 1xyjA20 ASN 153 HB2 -0.51 0.21 0.23 -0.04 2.88 2.77 1xyjA20 ASN 153 HB3 -0.46 -0.07 0.12 -0.04 2.79 2.34 1xyjA20 ASN 153 HD21 -0.49 0.64 0.26 -0.04 7.03 7.40 1xyjA20 ASN 153 HD22 -0.17 -0.12 0.09 -0.04 7.74 7.50 1xyjA20 MET 154 H -0.26 0.53 -0.35 -0.55 8.47 7.85 1xyjA20 MET 154 HA -0.13 -0.02 -0.02 -0.75 4.52 3.60 1xyjA20 MET 154 HB2 0.03 -0.10 0.01 -0.04 2.15 2.05 1xyjA20 MET 154 HB3 0.02 0.03 -0.28 -0.04 2.03 1.75 1xyjA20 MET 154 HG2 -0.06 0.34 -0.10 -0.04 2.63 2.77 1xyjA20 MET 154 HG3 -0.16 -0.01 -0.24 -0.04 2.56 2.11 1xyjA20 MET 154 HE3 -0.25 -0.04 -0.03 -0.04 2.10 1.74 1xyjA20 TYR 155 H -0.87 0.38 -0.44 -0.55 8.29 6.82 1xyjA20 TYR 155 HA 0.00 0.03 0.61 -0.75 4.56 4.45 1xyjA20 TYR 155 HB2 0.01 -0.01 0.05 -0.04 3.06 3.07 1xyjA20 TYR 155 HB3 -0.01 -0.01 0.12 -0.04 2.98 3.05 1xyjA20 TYR 155 HD2 -0.01 0.00 0.00 -0.04 7.15 7.11 1xyjA20 TYR 155 HE2 -0.03 0.01 0.03 -0.04 6.85 6.82 1xyjA20 ARG 156 H -0.30 0.28 -0.10 -0.55 8.46 7.79 1xyjA20 ARG 156 HA 0.14 0.04 0.14 -0.75 4.34 3.92 1xyjA20 ARG 156 HB2 -0.00 -0.01 0.15 -0.04 1.90 2.00 1xyjA20 ARG 156 HB3 0.00 -0.01 0.11 -0.04 1.80 1.86 1xyjA20 ARG 156 HG2 -0.15 -0.05 -0.01 -0.04 1.67 1.42 1xyjA20 ARG 156 HG3 -0.33 0.22 -0.03 -0.04 1.67 1.49 1xyjA20 ARG 156 HD2 0.16 0.01 -0.28 -0.04 3.22 3.07 1xyjA20 ARG 156 HD3 0.12 0.02 -0.25 -0.04 3.22 3.07 1xyjA20 TYR 157 H 0.32 0.53 -0.25 -0.55 8.29 8.34 1xyjA20 TYR 157 HA 0.33 0.01 0.36 -0.75 4.56 4.50 1xyjA20 TYR 157 HB2 0.08 0.07 0.07 -0.04 3.06 3.24 1xyjA20 TYR 157 HB3 0.10 0.06 -0.06 -0.04 2.98 3.04 1xyjA20 TYR 157 HD2 0.07 0.06 -0.22 -0.04 7.15 7.01 1xyjA20 TYR 157 HE2 0.07 -0.07 -0.05 -0.04 6.85 6.76 1xyjA20 PRO 158 HA 0.09 0.10 0.50 -0.51 4.44 4.61 1xyjA20 PRO 158 HB2 0.10 0.10 0.15 -0.04 2.28 2.59 1xyjA20 PRO 158 HB3 0.16 0.02 0.12 -0.04 2.02 2.28 1xyjA20 PRO 158 HG2 0.16 0.04 -0.15 -0.04 2.03 2.04 1xyjA20 PRO 158 HG3 0.18 -0.03 0.02 -0.04 2.03 2.15 1xyjA20 PRO 158 HD2 0.32 0.05 0.06 -0.04 3.68 4.07 1xyjA20 PRO 158 HD3 0.25 0.12 0.13 -0.04 3.65 4.11 1xyjA20 ASN 159 H 0.05 0.09 0.19 -0.55 8.53 8.32 1xyjA20 ASN 159 HA 0.05 0.14 0.61 -0.75 4.76 4.81 1xyjA20 ASN 159 HB2 0.02 -0.02 0.15 -0.04 2.88 2.99 1xyjA20 ASN 159 HB3 -0.00 -0.02 -0.04 -0.04 2.79 2.69 1xyjA20 ASN 159 HD21 0.03 0.01 0.02 -0.04 7.03 7.05 1xyjA20 ASN 159 HD22 0.02 -0.02 0.02 -0.04 7.74 7.72 1xyjA20 GLN 160 H -0.01 0.16 0.02 -0.55 8.47 8.08 1xyjA20 GLN 160 HA -0.01 -0.04 0.60 -0.75 4.36 4.15 1xyjA20 GLN 160 HB2 -0.18 -0.07 -0.10 -0.04 2.15 1.76 1xyjA20 GLN 160 HB3 -0.12 0.09 -0.02 -0.04 2.02 1.93 1xyjA20 GLN 160 HG2 -0.02 0.02 0.21 -0.04 2.40 2.57 1xyjA20 GLN 160 HG3 -0.03 0.05 -0.31 -0.04 2.39 2.07 1xyjA20 GLN 160 HE21 -0.01 0.26 -0.61 -0.04 6.97 6.57 1xyjA20 GLN 160 HE22 -0.02 0.01 -0.22 -0.04 7.69 7.42 1xyjA20 VAL 161 H 0.00 0.24 0.13 -0.55 8.24 8.06 1xyjA20 VAL 161 HA 0.06 0.17 0.82 -0.75 4.13 4.42 1xyjA20 VAL 161 HB 0.07 0.03 -0.10 -0.04 2.12 2.08 1xyjA20 VAL 161 HG13 0.06 0.01 -0.16 -0.04 0.97 0.83 1xyjA20 VAL 161 HG23 0.11 0.04 -0.03 -0.04 0.95 1.02 1xyjA20 TYR 162 H 0.25 0.13 0.18 -0.55 8.29 8.30 1xyjA20 TYR 162 HA 0.14 0.22 0.79 -0.75 4.56 4.95 1xyjA20 TYR 162 HB2 -0.08 -0.09 0.07 -0.04 3.06 2.92 1xyjA20 TYR 162 HB3 -0.11 0.04 -0.03 -0.04 2.98 2.83 1xyjA20 TYR 162 HD2 0.01 0.05 -0.07 -0.04 7.15 7.10 1xyjA20 TYR 162 HE2 0.01 0.03 -0.06 -0.04 6.85 6.78 1xyjA20 TYR 163 H 0.27 0.77 0.20 -0.55 8.29 8.98 1xyjA20 TYR 163 HA 0.24 0.05 0.47 -0.75 4.56 4.56 1xyjA20 TYR 163 HB2 0.35 0.04 0.00 -0.04 3.06 3.41 1xyjA20 TYR 163 HB3 0.24 0.06 -0.19 -0.04 2.98 3.04 1xyjA20 TYR 163 HD2 0.21 0.11 -0.42 -0.04 7.15 7.02 1xyjA20 TYR 163 HE2 -0.06 -0.04 -0.29 -0.04 6.85 6.41 1xyjA20 ARG 164 H 0.26 0.17 0.08 -0.55 8.46 8.42 1xyjA20 ARG 164 HA -0.13 0.16 0.80 -0.75 4.34 4.42 1xyjA20 ARG 164 HB2 -0.01 -0.05 0.04 -0.04 1.90 1.84 1xyjA20 ARG 164 HB3 -0.07 0.09 0.01 -0.04 1.80 1.79 1xyjA20 ARG 164 HG2 -0.53 0.04 -0.00 -0.04 1.67 1.13 1xyjA20 ARG 164 HG3 -0.81 -0.03 -0.03 -0.04 1.67 0.75 1xyjA20 ARG 164 HD2 -0.21 0.03 -0.02 -0.04 3.22 2.98 1xyjA20 ARG 164 HD3 -0.48 0.01 -0.04 -0.04 3.22 2.66 1xyjA20 PRO 165 HA 0.13 0.01 0.17 -0.51 4.44 4.24 1xyjA20 PRO 165 HB2 -0.06 0.10 -0.04 -0.04 2.28 2.23 1xyjA20 PRO 165 HB3 -0.14 0.03 0.05 -0.04 2.02 1.92 1xyjA20 PRO 165 HG2 0.01 0.03 0.01 -0.04 2.03 2.04 1xyjA20 PRO 165 HG3 0.00 0.08 0.04 -0.04 2.03 2.11 1xyjA20 PRO 165 HD2 -0.07 0.09 0.16 -0.04 3.68 3.81 1xyjA20 PRO 165 HD3 -0.16 0.17 0.14 -0.04 3.65 3.75 1xyjA20 VAL 166 H -0.15 0.06 0.09 -0.55 8.24 7.70 1xyjA20 VAL 166 HA 0.17 0.03 0.24 -0.75 4.13 3.81 1xyjA20 VAL 166 HB -0.41 0.03 0.04 -0.04 2.12 1.75 1xyjA20 VAL 166 HG13 -0.87 -0.01 0.04 -0.04 0.97 0.09 1xyjA20 VAL 166 HG23 -0.53 -0.00 0.06 -0.04 0.95 0.44 1xyjA20 ASP 167 H 0.15 0.16 0.06 -0.55 8.40 8.22 1xyjA20 ASP 167 HA -0.01 0.05 0.37 -0.75 4.63 4.29 1xyjA20 ASP 167 HB2 0.03 0.10 -0.29 -0.04 2.71 2.51 1xyjA20 ASP 167 HB3 0.02 -0.05 -0.00 -0.04 2.70 2.62 1xyjA20 GLN 168 H 0.09 0.19 0.14 -0.55 8.47 8.35 1xyjA20 GLN 168 HA 0.01 0.01 0.22 -0.75 4.36 3.85 1xyjA20 GLN 168 HB2 0.10 -0.01 0.05 -0.04 2.15 2.25 1xyjA20 GLN 168 HB3 0.09 0.04 0.08 -0.04 2.02 2.19 1xyjA20 GLN 168 HG2 0.04 -0.02 0.06 -0.04 2.40 2.44 1xyjA20 GLN 168 HG3 0.02 0.02 0.02 -0.04 2.39 2.41 1xyjA20 GLN 168 HE21 0.01 -0.01 -0.03 -0.04 6.97 6.90 1xyjA20 GLN 168 HE22 0.03 0.01 0.00 -0.04 7.69 7.68 1xyjA20 TYR 169 H 0.15 0.05 0.17 -0.55 8.29 8.11 1xyjA20 TYR 169 HA 0.08 0.05 0.49 -0.75 4.56 4.43 1xyjA20 TYR 169 HB2 0.04 -0.05 0.11 -0.04 3.06 3.13 1xyjA20 TYR 169 HB3 0.04 0.13 -0.01 -0.04 2.98 3.11 1xyjA20 TYR 169 HD2 0.04 -0.02 0.07 -0.04 7.15 7.20 1xyjA20 TYR 169 HE2 0.03 -0.00 0.02 -0.04 6.85 6.85 1xyjA20 SER 170 H 0.26 0.12 0.09 -0.55 8.46 8.38 1xyjA20 SER 170 HA 0.10 0.12 0.49 -0.75 4.49 4.44 1xyjA20 SER 170 HB2 0.10 -0.41 -0.56 -0.04 3.95 3.04 1xyjA20 SER 170 HB3 0.18 0.21 -0.65 -0.04 3.93 3.64 1xyjA20 ASN 171 H 0.07 -0.15 -0.07 -0.55 8.53 7.83 1xyjA20 ASN 171 HA 0.03 0.29 0.72 -0.75 4.76 5.05 1xyjA20 ASN 171 HB2 0.11 -0.19 0.10 -0.04 2.88 2.87 1xyjA20 ASN 171 HB3 0.05 0.10 0.03 -0.04 2.79 2.93 1xyjA20 ASN 171 HD21 0.05 0.02 -0.08 -0.04 7.03 6.98 1xyjA20 ASN 171 HD22 0.05 0.05 -0.14 -0.04 7.74 7.66 1xyjA20 GLN 172 H 0.06 -0.16 0.18 -0.55 8.47 8.00 1xyjA20 GLN 172 HA -0.06 0.20 0.31 -0.75 4.36 4.05 1xyjA20 GLN 172 HB2 0.01 -0.48 0.28 -0.04 2.15 1.92 1xyjA20 GLN 172 HB3 -0.04 0.10 -0.02 -0.04 2.02 2.01 1xyjA20 GLN 172 HG2 -0.42 0.06 0.06 -0.04 2.40 2.05 1xyjA20 GLN 172 HG3 -0.32 -0.04 0.06 -0.04 2.39 2.06 1xyjA20 GLN 172 HE21 -0.27 -0.03 0.00 -0.04 6.97 6.63 1xyjA20 GLN 172 HE22 -0.14 0.04 -0.00 -0.04 7.69 7.55 1xyjA20 ASN 173 H 0.03 -0.24 -0.17 -0.55 8.53 7.61 1xyjA20 ASN 173 HA 0.01 0.37 0.88 -0.75 4.76 5.27 1xyjA20 ASN 173 HB2 0.01 -0.19 0.16 -0.04 2.88 2.81 1xyjA20 ASN 173 HB3 0.00 -0.05 0.24 -0.04 2.79 2.94 1xyjA20 ASN 173 HD21 -0.01 0.23 -0.53 -0.04 7.03 6.67 1xyjA20 ASN 173 HD22 -0.01 0.04 -0.04 -0.04 7.74 7.69 1xyjA20 ASN 174 H 0.02 -0.04 0.16 -0.55 8.53 8.12 1xyjA20 ASN 174 HA 0.10 0.26 0.57 -0.75 4.76 4.94 1xyjA20 ASN 174 HB2 0.08 0.11 0.07 -0.04 2.88 3.10 1xyjA20 ASN 174 HB3 0.04 0.06 -0.06 -0.04 2.79 2.79 1xyjA20 ASN 174 HD21 -0.01 0.06 -0.00 -0.04 7.03 7.04 1xyjA20 ASN 174 HD22 -0.08 0.04 0.01 -0.04 7.74 7.67 1xyjA20 PHE 175 H 0.09 -0.32 0.12 -0.55 8.34 7.67 1xyjA20 PHE 175 HA 0.07 0.33 0.58 -0.75 4.62 4.84 1xyjA20 PHE 175 HB2 -0.29 0.12 -0.11 -0.04 3.15 2.83 1xyjA20 PHE 175 HB3 -0.24 -0.09 0.14 -0.04 3.06 2.83 1xyjA20 PHE 175 HD2 0.10 0.08 0.04 -0.04 7.28 7.45 1xyjA20 PHE 175 HE2 0.13 0.07 -0.06 -0.04 7.38 7.48 1xyjA20 PHE 175 HZ 0.34 0.19 -0.05 -0.04 7.32 7.76 1xyjA20 VAL 176 H 0.09 0.10 0.18 -0.55 8.24 8.05 1xyjA20 VAL 176 HA 0.04 0.19 0.22 -0.75 4.13 3.82 1xyjA20 VAL 176 HB 0.03 -0.20 0.22 -0.04 2.12 2.12 1xyjA20 VAL 176 HG13 0.05 0.05 -0.02 -0.04 0.97 1.01 1xyjA20 VAL 176 HG23 0.02 0.06 0.09 -0.04 0.95 1.08 1xyjA20 HIS 177 H 0.10 -0.05 0.33 -0.55 8.41 8.25 1xyjA20 HIS 177 HA -0.05 -0.07 0.28 -0.75 4.63 4.05 1xyjA20 HIS 177 HB2 -0.02 -0.20 0.27 -0.04 3.26 3.28 1xyjA20 HIS 177 HB3 -0.02 0.17 0.07 -0.04 3.20 3.38 1xyjA20 HIS 177 HD2 -0.02 0.08 0.01 -0.04 6.97 7.00 1xyjA20 HIS 177 HE1 -0.02 0.04 0.00 -0.04 7.75 7.73 1xyjA20 ASP 178 H -0.07 0.47 -0.19 -0.55 8.40 8.07 1xyjA20 ASP 178 HA -0.01 0.13 0.60 -0.75 4.63 4.59 1xyjA20 ASP 178 HB2 -0.02 0.04 0.13 -0.04 2.71 2.82 1xyjA20 ASP 178 HB3 -0.29 0.01 0.03 -0.04 2.70 2.40 1xyjA20 CYS 179 H -0.24 0.30 -0.22 -0.55 8.50 7.78 1xyjA20 CYS 179 HA -0.01 0.15 0.64 -0.75 4.58 4.61 1xyjA20 CYS 179 HB2 -0.09 0.06 0.10 -0.04 2.97 3.00 1xyjA20 CYS 179 HB3 -1.14 -0.06 -0.03 -0.04 2.97 1.70 1xyjA20 VAL 180 H -0.06 0.58 0.18 -0.55 8.24 8.40 1xyjA20 VAL 180 HA -0.00 0.16 0.12 -0.75 4.13 3.66 1xyjA20 VAL 180 HB 0.02 0.04 -0.04 -0.04 2.12 2.10 1xyjA20 VAL 180 HG13 0.04 0.04 -0.11 -0.04 0.97 0.91 1xyjA20 VAL 180 HG23 0.13 -0.01 -0.21 -0.04 0.95 0.82 1xyjA20 ASN 181 H -0.17 0.08 -0.14 -0.55 8.53 7.75 1xyjA20 ASN 181 HA -0.29 -0.01 0.33 -0.75 4.76 4.04 1xyjA20 ASN 181 HB2 -1.00 -0.09 0.17 -0.04 2.88 1.92 1xyjA20 ASN 181 HB3 -0.31 0.19 -0.01 -0.04 2.79 2.61 1xyjA20 ASN 181 HD21 -0.19 0.08 -0.21 -0.04 7.03 6.67 1xyjA20 ASN 181 HD22 -0.16 -0.00 -0.09 -0.04 7.74 7.44 1xyjA20 ILE 182 H -0.24 0.33 -0.46 -0.55 8.25 7.33 1xyjA20 ILE 182 HA -0.30 0.04 0.42 -0.75 4.18 3.58 1xyjA20 ILE 182 HB -0.67 0.07 0.06 -0.04 1.89 1.30 1xyjA20 ILE 182 HG12 -1.30 0.04 0.04 -0.04 1.49 0.23 1xyjA20 ILE 182 HG13 -0.61 -0.04 0.07 -0.04 1.21 0.59 1xyjA20 ILE 182 HG23 -0.87 0.06 -0.10 -0.04 0.93 -0.02 1xyjA20 ILE 182 HD13 -0.22 -0.00 0.06 -0.04 0.88 0.67 1xyjA20 THR 183 H -0.13 0.37 -0.14 -0.55 8.28 7.84 1xyjA20 THR 183 HA -0.01 0.06 0.58 -0.75 4.39 4.28 1xyjA20 THR 183 HB 0.01 0.05 0.13 -0.04 4.32 4.46 1xyjA20 THR 183 HG23 0.16 -0.00 0.08 -0.04 1.22 1.42 1xyjA20 VAL 184 H -0.10 0.48 -0.06 -0.55 8.24 8.02 1xyjA20 VAL 184 HA -0.10 0.09 0.20 -0.75 4.13 3.56 1xyjA20 VAL 184 HB -0.07 -0.04 -0.02 -0.04 2.12 1.95 1xyjA20 VAL 184 HG13 -0.06 -0.01 -0.20 -0.04 0.97 0.65 1xyjA20 VAL 184 HG23 -0.06 0.01 -0.13 -0.04 0.95 0.74 1xyjA20 ARG 185 H -0.14 0.71 0.00 -0.55 8.46 8.48 1xyjA20 ARG 185 HA -0.13 -0.05 0.55 -0.75 4.34 3.95 1xyjA20 ARG 185 HB2 -0.18 0.18 0.25 -0.04 1.90 2.11 1xyjA20 ARG 185 HB3 -0.14 0.01 0.05 -0.04 1.80 1.67 1xyjA20 ARG 185 HG2 -0.13 0.01 0.01 -0.04 1.67 1.52 1xyjA20 ARG 185 HG3 -0.10 -0.04 0.06 -0.04 1.67 1.55 1xyjA20 ARG 185 HD2 -0.14 0.09 0.12 -0.04 3.22 3.25 1xyjA20 ARG 185 HD3 -0.12 -0.03 0.01 -0.04 3.22 3.04 1xyjA20 GLN 186 H -0.17 0.58 -0.12 -0.55 8.47 8.21 1xyjA20 GLN 186 HA -0.13 -0.03 0.32 -0.75 4.36 3.76 1xyjA20 GLN 186 HB2 -0.29 0.04 0.20 -0.04 2.15 2.05 1xyjA20 GLN 186 HB3 -0.19 0.09 0.17 -0.04 2.02 2.04 1xyjA20 GLN 186 HG2 -0.31 -0.01 0.06 -0.04 2.40 2.10 1xyjA20 GLN 186 HG3 -0.10 0.00 0.13 -0.04 2.39 2.39 1xyjA20 GLN 186 HE21 -0.12 -0.01 0.02 -0.04 6.97 6.82 1xyjA20 GLN 186 HE22 -0.10 0.01 0.04 -0.04 7.69 7.60 1xyjA20 HIS 187 H -0.04 0.22 -0.80 -0.55 8.41 7.25 1xyjA20 HIS 187 HA -0.11 0.17 0.72 -0.75 4.63 4.66 1xyjA20 HIS 187 HB2 -0.08 0.11 -0.00 -0.04 3.26 3.25 1xyjA20 HIS 187 HB3 -0.15 -0.02 0.08 -0.04 3.20 3.07 1xyjA20 HIS 187 HD2 -0.08 -0.01 -0.01 -0.04 6.97 6.82 1xyjA20 HIS 187 HE1 -0.05 -0.03 -0.07 -0.04 7.75 7.55 1xyjA20 THR 188 H -0.21 0.44 0.14 -0.55 8.28 8.10 1xyjA20 THR 188 HA -0.89 0.15 0.93 -0.75 4.39 3.82 1xyjA20 THR 188 HB -0.80 0.03 0.06 -0.04 4.32 3.56 1xyjA20 THR 188 HG23 -0.19 0.04 0.12 -0.04 1.22 1.15 1xyjA20 VAL 189 H -0.16 0.68 0.30 -0.55 8.24 8.51 1xyjA20 VAL 189 HA -0.08 -0.01 0.24 -0.75 4.13 3.53 1xyjA20 VAL 189 HB -0.09 0.09 0.06 -0.04 2.12 2.13 1xyjA20 VAL 189 HG13 -0.06 0.00 0.02 -0.04 0.97 0.89 1xyjA20 VAL 189 HG23 -0.09 0.00 0.12 -0.04 0.95 0.94 1xyjA20 THR 190 H -0.11 0.18 -0.51 -0.55 8.28 7.29 1xyjA20 THR 190 HA -0.05 0.07 0.43 -0.75 4.39 4.09 1xyjA20 THR 190 HB -0.10 0.10 -0.05 -0.04 4.32 4.24 1xyjA20 THR 190 HG23 -0.05 -0.01 0.04 -0.04 1.22 1.16 1xyjA20 THR 191 H -0.08 0.45 -0.33 -0.55 8.28 7.78 1xyjA20 THR 191 HA 0.03 0.15 0.69 -0.75 4.39 4.51 1xyjA20 THR 191 HB 0.23 -0.06 0.01 -0.04 4.32 4.46 1xyjA20 THR 191 HG23 0.18 -0.00 -0.04 -0.04 1.22 1.32 1xyjA20 THR 192 H -0.03 0.52 0.01 -0.55 8.28 8.23 1xyjA20 THR 192 HA 0.07 0.04 0.13 -0.75 4.39 3.88 1xyjA20 THR 192 HB 0.01 0.02 0.04 -0.04 4.32 4.35 1xyjA20 THR 192 HG23 0.01 -0.01 -0.12 -0.04 1.22 1.06 1xyjA20 THR 193 H -0.01 0.31 -0.10 -0.55 8.28 7.93 1xyjA20 THR 193 HA 0.00 0.02 0.48 -0.75 4.39 4.14 1xyjA20 THR 193 HB -0.01 0.08 0.14 -0.04 4.32 4.48 1xyjA20 THR 193 HG23 -0.01 -0.00 -0.16 -0.04 1.22 1.00 1xyjA20 LYS 194 H 0.02 0.20 -0.88 -0.55 8.42 7.21 1xyjA20 LYS 194 HA 0.01 0.06 0.46 -0.75 4.32 4.10 1xyjA20 LYS 194 HB2 0.03 0.12 0.06 -0.04 1.87 2.03 1xyjA20 LYS 194 HB3 0.02 -0.06 0.15 -0.04 1.79 1.86 1xyjA20 LYS 194 HG2 0.01 -0.05 -0.08 -0.04 1.46 1.30 1xyjA20 LYS 194 HG3 0.00 0.06 -0.06 -0.04 1.46 1.43 1xyjA20 LYS 194 HD2 0.01 0.03 0.06 -0.04 1.69 1.75 1xyjA20 LYS 194 HD3 0.01 -0.06 0.03 -0.04 1.68 1.62 1xyjA20 LYS 194 HE2 -0.00 -0.06 -0.01 -0.04 2.99 2.88 1xyjA20 LYS 194 HE3 -0.01 0.12 0.05 -0.04 2.99 3.11 1xyjA20 GLY 195 H 0.03 0.37 -0.58 -0.55 8.43 7.71 1xyjA20 GLY 195 HA2 0.03 -0.04 0.33 -0.51 4.01 3.82 1xyjA20 GLY 195 HA3 0.03 0.05 0.66 -0.51 4.01 4.24 1xyjA20 GLU 196 H 0.06 0.41 0.25 -0.55 8.60 8.77 1xyjA20 GLU 196 HA 0.08 0.09 0.36 -0.75 4.29 4.06 1xyjA20 GLU 196 HB2 0.13 0.24 -0.44 -0.04 2.09 1.98 1xyjA20 GLU 196 HB3 0.24 -0.15 -0.41 -0.04 1.99 1.63 1xyjA20 GLU 196 HG2 0.25 -0.02 -0.13 -0.04 2.34 2.40 1xyjA20 GLU 196 HG3 0.13 -0.17 -0.14 -0.04 2.34 2.11 1xyjA20 ASN 197 H 0.11 0.29 -0.04 -0.55 8.53 8.35 1xyjA20 ASN 197 HA 0.14 0.10 0.44 -0.75 4.76 4.69 1xyjA20 ASN 197 HB2 0.06 0.09 -0.04 -0.04 2.88 2.95 1xyjA20 ASN 197 HB3 0.06 -0.05 0.09 -0.04 2.79 2.85 1xyjA20 ASN 197 HD21 0.04 0.06 0.01 -0.04 7.03 7.10 1xyjA20 ASN 197 HD22 0.04 -0.01 -0.02 -0.04 7.74 7.70 1xyjA20 PHE 198 H 0.36 0.20 -0.02 -0.55 8.34 8.33 1xyjA20 PHE 198 HA 0.08 0.06 0.68 -0.75 4.62 4.68 1xyjA20 PHE 198 HB2 0.04 0.00 0.14 -0.04 3.15 3.30 1xyjA20 PHE 198 HB3 0.07 -0.04 -0.01 -0.04 3.06 3.03 1xyjA20 PHE 198 HD2 0.07 -0.09 -0.16 -0.04 7.28 7.05 1xyjA20 PHE 198 HE2 0.06 0.03 -0.06 -0.04 7.38 7.37 1xyjA20 PHE 198 HZ 0.08 0.12 0.01 -0.04 7.32 7.49 1xyjA20 THR 199 H 0.05 0.22 0.22 -0.55 8.28 8.22 1xyjA20 THR 199 HA 0.05 0.18 0.41 -0.75 4.39 4.28 1xyjA20 THR 199 HB -0.01 -0.14 0.09 -0.04 4.32 4.22 1xyjA20 THR 199 HG23 -0.01 -0.00 0.12 -0.04 1.22 1.29 1xyjA20 GLU 200 H 0.02 0.21 0.14 -0.55 8.60 8.43 1xyjA20 GLU 200 HA 0.04 0.14 0.25 -0.75 4.29 3.96 1xyjA20 GLU 200 HB2 0.00 0.06 0.07 -0.04 2.09 2.18 1xyjA20 GLU 200 HB3 0.00 0.07 0.14 -0.04 1.99 2.17 1xyjA20 GLU 200 HG2 -0.02 -0.10 0.11 -0.04 2.34 2.29 1xyjA20 GLU 200 HG3 -0.02 0.02 -0.13 -0.04 2.34 2.17 1xyjA20 THR 201 H -0.00 0.10 -0.18 -0.55 8.28 7.64 1xyjA20 THR 201 HA -0.01 0.08 0.39 -0.75 4.39 4.09 1xyjA20 THR 201 HB -0.03 -0.00 0.04 -0.04 4.32 4.28 1xyjA20 THR 201 HG23 0.02 0.02 -0.07 -0.04 1.22 1.15 1xyjA20 ASP 202 H 0.07 0.09 -0.30 -0.55 8.40 7.72 1xyjA20 ASP 202 HA 0.36 0.08 0.36 -0.75 4.63 4.68 1xyjA20 ASP 202 HB2 0.10 -0.05 0.11 -0.04 2.71 2.82 1xyjA20 ASP 202 HB3 0.09 0.01 0.05 -0.04 2.70 2.81 1xyjA20 MET 203 H 0.15 0.67 -0.23 -0.55 8.47 8.52 1xyjA20 MET 203 HA 0.18 0.02 0.31 -0.75 4.52 4.28 1xyjA20 MET 203 HB2 0.07 0.05 0.02 -0.04 2.15 2.25 1xyjA20 MET 203 HB3 0.07 -0.05 -0.07 -0.04 2.03 1.94 1xyjA20 MET 203 HG2 0.23 -0.10 -0.06 -0.04 2.63 2.66 1xyjA20 MET 203 HG3 0.11 0.08 -0.19 -0.04 2.56 2.52 1xyjA20 MET 203 HE3 0.02 -0.02 -0.02 -0.04 2.10 2.04 1xyjA20 LYS 204 H 0.03 0.52 -0.32 -0.55 8.42 8.11 1xyjA20 LYS 204 HA -0.00 0.00 0.52 -0.75 4.32 4.09 1xyjA20 LYS 204 HB2 -0.03 0.09 0.23 -0.04 1.87 2.13 1xyjA20 LYS 204 HB3 -0.05 -0.06 0.02 -0.04 1.79 1.67 1xyjA20 LYS 204 HG2 -0.01 -0.04 0.03 -0.04 1.46 1.39 1xyjA20 LYS 204 HG3 0.00 0.05 0.04 -0.04 1.46 1.50 1xyjA20 LYS 204 HD2 -0.02 -0.05 -0.21 -0.04 1.69 1.37 1xyjA20 LYS 204 HD3 -0.03 -0.03 -0.03 -0.04 1.68 1.55 1xyjA20 LYS 204 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.92 1xyjA20 LYS 204 HE3 -0.02 -0.03 -0.05 -0.04 2.99 2.85 1xyjA20 ILE 205 H -0.11 0.62 0.04 -0.55 8.25 8.24 1xyjA20 ILE 205 HA -0.24 -0.04 0.38 -0.75 4.18 3.52 1xyjA20 ILE 205 HB -0.86 0.11 0.11 -0.04 1.89 1.21 1xyjA20 ILE 205 HG12 -0.50 -0.08 -0.01 -0.04 1.49 0.86 1xyjA20 ILE 205 HG13 -0.26 0.11 0.08 -0.04 1.21 1.10 1xyjA20 ILE 205 HG23 -1.10 -0.00 -0.07 -0.04 0.93 -0.27 1xyjA20 ILE 205 HD13 -0.49 -0.03 -0.14 -0.04 0.88 0.18 1xyjA20 MET 206 H 0.01 0.71 -0.22 -0.55 8.47 8.42 1xyjA20 MET 206 HA 0.04 0.03 0.30 -0.75 4.52 4.14 1xyjA20 MET 206 HB2 0.17 0.06 0.11 -0.04 2.15 2.45 1xyjA20 MET 206 HB3 0.02 -0.04 -0.11 -0.04 2.03 1.86 1xyjA20 MET 206 HG2 0.07 -0.01 -0.02 -0.04 2.63 2.63 1xyjA20 MET 206 HG3 0.53 -0.01 -0.11 -0.04 2.56 2.93 1xyjA20 MET 206 HE3 -0.11 0.02 -0.06 -0.04 2.10 1.92 1xyjA20 GLU 207 H 0.02 0.65 -0.10 -0.55 8.60 8.62 1xyjA20 GLU 207 HA 0.02 0.02 0.50 -0.75 4.29 4.07 1xyjA20 GLU 207 HB2 0.02 0.17 0.23 -0.04 2.09 2.47 1xyjA20 GLU 207 HB3 0.04 -0.09 0.02 -0.04 1.99 1.92 1xyjA20 GLU 207 HG2 0.08 -0.11 -0.02 -0.04 2.34 2.25 1xyjA20 GLU 207 HG3 0.05 0.08 0.03 -0.04 2.34 2.45 1xyjA20 ARG 208 H -0.00 0.72 0.04 -0.55 8.46 8.66 1xyjA20 ARG 208 HA 0.03 -0.05 0.30 -0.75 4.34 3.86 1xyjA20 ARG 208 HB2 -0.01 0.06 0.09 -0.04 1.90 2.00 1xyjA20 ARG 208 HB3 -0.01 0.07 0.10 -0.04 1.80 1.92 1xyjA20 ARG 208 HG2 0.04 -0.03 0.05 -0.04 1.67 1.69 1xyjA20 ARG 208 HG3 0.01 -0.03 -0.04 -0.04 1.67 1.58 1xyjA20 ARG 208 HD2 0.20 0.05 -0.14 -0.04 3.22 3.30 1xyjA20 ARG 208 HD3 0.09 -0.02 -0.12 -0.04 3.22 3.13 1xyjA20 VAL 209 H 0.04 0.62 -0.38 -0.55 8.24 7.97 1xyjA20 VAL 209 HA 0.08 0.03 0.77 -0.75 4.13 4.25 1xyjA20 VAL 209 HB 0.23 0.00 0.05 -0.04 2.12 2.36 1xyjA20 VAL 209 HG13 0.22 0.04 -0.01 -0.04 0.97 1.18 1xyjA20 VAL 209 HG23 0.18 -0.02 0.03 -0.04 0.95 1.10 1xyjA20 VAL 210 H 0.04 0.56 0.05 -0.55 8.24 8.34 1xyjA20 VAL 210 HA 0.07 0.06 0.57 -0.75 4.13 4.07 1xyjA20 VAL 210 HB -0.00 0.10 0.25 -0.04 2.12 2.42 1xyjA20 VAL 210 HG13 0.02 -0.02 0.03 -0.04 0.97 0.95 1xyjA20 VAL 210 HG23 -0.09 0.00 0.02 -0.04 0.95 0.85 1xyjA20 GLU 211 H 0.04 0.76 -0.18 -0.55 8.60 8.68 1xyjA20 GLU 211 HA 0.05 -0.06 0.42 -0.75 4.29 3.95 1xyjA20 GLU 211 HB2 0.04 0.23 0.07 -0.04 2.09 2.38 1xyjA20 GLU 211 HB3 0.03 -0.04 -0.02 -0.04 1.99 1.92 1xyjA20 GLU 211 HG2 0.04 -0.16 -0.01 -0.04 2.34 2.17 1xyjA20 GLU 211 HG3 0.04 0.11 -0.09 -0.04 2.34 2.36 1xyjA20 GLN 212 H 0.04 0.34 -0.15 -0.55 8.47 8.15 1xyjA20 GLN 212 HA 0.02 -0.02 0.19 -0.75 4.36 3.79 1xyjA20 GLN 212 HB2 0.01 0.10 0.21 -0.04 2.15 2.42 1xyjA20 GLN 212 HB3 -0.01 0.06 -0.05 -0.04 2.02 1.98 1xyjA20 GLN 212 HG2 0.01 0.01 0.08 -0.04 2.40 2.46 1xyjA20 GLN 212 HG3 -0.03 -0.01 0.00 -0.04 2.39 2.31 1xyjA20 GLN 212 HE21 -0.01 0.10 -0.05 -0.04 6.97 6.97 1xyjA20 GLN 212 HE22 0.01 -0.02 -0.00 -0.04 7.69 7.64 1xyjA20 MET 213 H 0.05 0.52 -0.10 -0.55 8.47 8.39 1xyjA20 MET 213 HA 0.03 0.04 0.55 -0.75 4.52 4.39 1xyjA20 MET 213 HB2 0.06 -0.05 -0.00 -0.04 2.15 2.12 1xyjA20 MET 213 HB3 0.07 0.10 0.13 -0.04 2.03 2.28 1xyjA20 MET 213 HG2 0.14 0.07 0.10 -0.04 2.63 2.89 1xyjA20 MET 213 HG3 0.08 0.01 0.20 -0.04 2.56 2.80 1xyjA20 MET 213 HE3 0.22 0.04 -0.08 -0.04 2.10 2.25 1xyjA20 CYS 214 H 0.06 0.63 -0.13 -0.55 8.50 8.51 1xyjA20 CYS 214 HA 0.02 0.07 0.57 -0.75 4.58 4.49 1xyjA20 CYS 214 HB2 0.08 0.13 0.10 -0.04 2.97 3.25 1xyjA20 CYS 214 HB3 0.13 -0.11 0.05 -0.04 2.97 3.00 1xyjA20 VAL 215 H 0.04 0.42 -0.39 -0.55 8.24 7.76 1xyjA20 VAL 215 HA 0.03 0.00 0.77 -0.75 4.13 4.18 1xyjA20 VAL 215 HB 0.02 0.13 0.09 -0.04 2.12 2.32 1xyjA20 VAL 215 HG13 0.01 -0.01 -0.10 -0.04 0.97 0.83 1xyjA20 VAL 215 HG23 -0.00 -0.01 -0.08 -0.04 0.95 0.81 1xyjA20 THR 216 H 0.02 0.61 0.06 -0.55 8.28 8.42 1xyjA20 THR 216 HA 0.01 0.02 0.39 -0.75 4.39 4.07 1xyjA20 THR 216 HB 0.01 0.02 0.14 -0.04 4.32 4.45 1xyjA20 THR 216 HG23 0.00 0.04 0.17 -0.04 1.22 1.39 1xyjA20 GLN 217 H -0.02 0.41 -0.17 -0.55 8.47 8.14 1xyjA20 GLN 217 HA -0.08 0.08 0.40 -0.75 4.36 4.01 1xyjA20 GLN 217 HB2 -0.25 -0.04 0.00 -0.04 2.15 1.83 1xyjA20 GLN 217 HB3 -0.10 0.07 0.04 -0.04 2.02 1.99 1xyjA20 GLN 217 HG2 -0.29 -0.02 -0.07 -0.04 2.40 1.98 1xyjA20 GLN 217 HG3 -0.10 0.02 0.00 -0.04 2.39 2.27 1xyjA20 GLN 217 HE21 0.04 0.62 0.12 -0.04 6.97 7.70 1xyjA20 GLN 217 HE22 -0.21 -0.13 -0.08 -0.04 7.69 7.24 1xyjA20 TYR 218 H 0.04 0.32 -0.67 -0.55 8.29 7.43 1xyjA20 TYR 218 HA -0.32 -0.03 0.15 -0.75 4.56 3.61 1xyjA20 TYR 218 HB2 -0.21 0.16 0.21 -0.04 3.06 3.18 1xyjA20 TYR 218 HB3 -0.12 0.11 0.20 -0.04 2.98 3.14 1xyjA20 TYR 218 HD2 -0.78 0.04 -0.06 -0.04 7.15 6.30 1xyjA20 TYR 218 HE2 -0.50 0.03 -0.03 -0.04 6.85 6.31 1xyjA20 GLN 219 H 0.06 0.52 -0.17 -0.55 8.47 8.34 1xyjA20 GLN 219 HA 0.03 0.04 0.52 -0.75 4.36 4.19 1xyjA20 GLN 219 HB2 0.04 -0.03 0.13 -0.04 2.15 2.25 1xyjA20 GLN 219 HB3 0.09 -0.04 0.08 -0.04 2.02 2.11 1xyjA20 GLN 219 HG2 0.03 -0.01 -0.00 -0.04 2.40 2.38 1xyjA20 GLN 219 HG3 0.01 0.23 -0.03 -0.04 2.39 2.56 1xyjA20 GLN 219 HE21 0.02 -0.03 -0.03 -0.04 6.97 6.89 1xyjA20 GLN 219 HE22 0.02 -0.01 -0.01 -0.04 7.69 7.64 1xyjA20 LYS 220 H -0.04 0.35 -0.37 -0.55 8.42 7.80 1xyjA20 LYS 220 HA -0.01 0.14 0.89 -0.75 4.32 4.58 1xyjA20 LYS 220 HB2 -0.00 -0.03 0.12 -0.04 1.87 1.92 1xyjA20 LYS 220 HB3 -0.01 0.02 -0.07 -0.04 1.79 1.70 1xyjA20 LYS 220 HG2 -0.02 0.01 -0.23 -0.04 1.46 1.18 1xyjA20 LYS 220 HG3 -0.04 0.00 -0.13 -0.04 1.46 1.25 1xyjA20 LYS 220 HD2 -0.00 -0.03 0.02 -0.04 1.69 1.64 1xyjA20 LYS 220 HD3 -0.00 -0.01 -0.02 -0.04 1.68 1.61 1xyjA20 LYS 220 HE2 -0.01 0.00 -0.09 -0.04 2.99 2.85 1xyjA20 LYS 220 HE3 -0.01 -0.05 -0.07 -0.04 2.99 2.82 1xyjA20 GLU 221 H -0.11 0.27 0.06 -0.55 8.60 8.27 1xyjA20 GLU 221 HA -0.02 0.15 0.83 -0.75 4.29 4.50 1xyjA20 GLU 221 HB2 -0.11 0.02 -0.02 -0.04 2.09 1.94 1xyjA20 GLU 221 HB3 -0.24 0.05 0.05 -0.04 1.99 1.81 1xyjA20 GLU 221 HG2 -0.11 -0.03 -0.06 -0.04 2.34 2.09 1xyjA20 GLU 221 HG3 -0.26 -0.06 -0.02 -0.04 2.34 1.96 1xyjA20 SER 222 H -0.25 0.40 0.18 -0.55 8.46 8.24 1xyjA20 SER 222 HA -0.38 0.04 0.36 -0.75 4.49 3.76 1xyjA20 SER 222 HB2 -0.22 0.05 0.18 -0.04 3.95 3.92 1xyjA20 SER 222 HB3 -0.33 -0.02 0.05 -0.04 3.93 3.59 1xyjA20 GLU 223 H -0.01 0.16 -0.23 -0.55 8.60 7.98 1xyjA20 GLU 223 HA 0.21 0.09 0.42 -0.75 4.29 4.26 1xyjA20 GLU 223 HB2 0.03 0.05 -0.03 -0.04 2.09 2.11 1xyjA20 GLU 223 HB3 0.05 0.03 -0.01 -0.04 1.99 2.03 1xyjA20 GLU 223 HG2 0.09 -0.01 -0.03 -0.04 2.34 2.35 1xyjA20 GLU 223 HG3 0.04 0.04 0.02 -0.04 2.34 2.39 1xyjA20 ALA 224 H 0.04 0.03 -0.54 -0.55 8.40 7.38 1xyjA20 ALA 224 HA 0.05 0.05 0.44 -0.75 4.34 4.13 1xyjA20 ALA 224 HB3 0.09 0.06 0.10 -0.04 1.41 1.62 1xyjA20 TYR 225 H 0.24 0.52 -0.06 -0.55 8.29 8.44 1xyjA20 TYR 225 HA -0.04 0.15 0.15 -0.75 4.56 4.07 1xyjA20 TYR 225 HB2 -0.19 0.07 0.16 -0.04 3.06 3.05 1xyjA20 TYR 225 HB3 -0.20 0.01 -0.05 -0.04 2.98 2.71 1xyjA20 TYR 225 HD2 -0.06 0.02 0.01 -0.04 7.15 7.07 1xyjA20 TYR 225 HE2 -0.01 -0.00 0.00 -0.04 6.85 6.80 1xyjA20 TYR 226 H 0.09 0.69 -0.08 -0.55 8.29 8.45 1xyjA20 TYR 226 HA 0.02 -0.00 0.28 -0.75 4.56 4.10 1xyjA20 TYR 226 HB2 -0.01 -0.01 0.11 -0.04 3.06 3.12 1xyjA20 TYR 226 HB3 -0.01 -0.04 -0.01 -0.04 2.98 2.89 1xyjA20 TYR 226 HD2 -0.04 -0.03 -0.14 -0.04 7.15 6.91 1xyjA20 TYR 226 HE2 -0.07 -0.03 -0.03 -0.04 6.85 6.67 1xyjA20 GLN 227 H 0.11 0.45 -0.37 -0.55 8.47 8.11 1xyjA20 GLN 227 HA 0.04 0.07 0.82 -0.75 4.36 4.53 1xyjA20 GLN 227 HB2 0.03 0.10 0.12 -0.04 2.15 2.37 1xyjA20 GLN 227 HB3 0.02 -0.09 0.06 -0.04 2.02 1.96 1xyjA20 GLN 227 HG2 0.06 0.15 0.04 -0.04 2.40 2.61 1xyjA20 GLN 227 HG3 0.02 -0.07 0.01 -0.04 2.39 2.31 1xyjA20 GLN 227 HE21 0.01 -0.03 -0.07 -0.04 6.97 6.84 1xyjA20 GLN 227 HE22 -0.01 -0.02 -0.05 -0.04 7.69 7.56 1xyjA20 ARG 228 H 0.01 0.63 -0.04 -0.55 8.46 8.51 1xyjA20 ARG 228 HA -0.04 -0.03 0.65 -0.75 4.34 4.17 1xyjA20 ARG 228 HB2 -0.04 0.09 0.09 -0.04 1.90 2.00 1xyjA20 ARG 228 HB3 -0.06 0.08 0.06 -0.04 1.80 1.84 1xyjA20 ARG 228 HG2 -0.02 -0.04 -0.06 -0.04 1.67 1.51 1xyjA20 ARG 228 HG3 -0.01 -0.04 -0.39 -0.04 1.67 1.19 1xyjA20 ARG 228 HD2 0.01 -0.04 -0.02 -0.04 3.22 3.12 1xyjA20 ARG 228 HD3 0.02 0.13 0.09 -0.04 3.22 3.42 1xyjA20 ARG 229 H -0.05 0.29 -0.17 -0.55 8.46 7.98 1xyjA20 ARG 229 HA -0.29 0.07 0.89 -0.75 4.34 4.26 1xyjA20 ARG 229 HB2 -0.02 0.14 0.08 -0.04 1.90 2.07 1xyjA20 ARG 229 HB3 -0.04 -0.06 0.06 -0.04 1.80 1.71 1xyjA20 ARG 229 HG2 -0.07 -0.07 0.02 -0.04 1.67 1.52 1xyjA20 ARG 229 HG3 -0.09 -0.01 -0.05 -0.04 1.67 1.47 1xyjA20 ARG 229 HD2 0.01 -0.06 -0.18 -0.04 3.22 2.95 1xyjA20 ARG 229 HD3 0.05 0.05 -0.08 -0.04 3.22 3.19 1xyjA20 ALA 230 H -0.21 0.25 0.04 -0.55 8.40 7.94 1xyjA20 ALA 230 HA -0.09 0.02 0.31 -0.75 4.34 3.83 1xyjA20 ALA 230 HB3 -0.05 0.03 0.05 -0.04 1.41 1.40 1xyjA20 SER 231 H -0.07 0.24 -1.14 -0.55 8.46 6.94 1xyjA20 SER 231 HA -0.04 0.18 0.54 -0.75 4.49 4.41 1xyjA20 SER 231 HB2 -0.03 0.10 0.04 -0.04 3.95 4.02 1xyjA20 SER 231 HB3 -0.02 -0.01 0.04 -0.04 3.93 3.90