============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TYR 8 0.840 15.288 -4.836 3.446 -99.200 -91.000 HIS 20 0.900 -5.149 13.386 -7.687 -99.200 -91.000 PHE 21 1.000 -3.133 4.773 -8.303 -99.200 -91.000 TRP 25 1.040 -11.059 4.493 -12.257 -99.200 -91.000 TRP6 25 1.020 -11.295 2.537 -10.889 -99.200 -91.000 TYR 29 0.840 -9.530 0.334 -5.784 -99.200 -91.000 TYR 30 0.840 -4.478 6.251 -1.805 -99.200 -91.000 TYR 35 0.840 -10.305 1.307 4.353 -99.200 -91.000 TYR 37 0.840 -4.074 0.076 -0.362 -99.200 -91.000 TYR 42 0.840 9.752 -3.987 6.921 -99.200 -91.000 TYR 43 0.840 13.719 3.628 5.248 -99.200 -91.000 TYR 49 0.840 21.655 6.149 -1.973 -99.200 -91.000 PHE 55 1.000 16.305 3.538 -0.280 -99.200 -91.000 HIS 57 0.900 11.626 -3.409 -8.412 -99.200 -91.000 HIS 67 0.900 1.354 -4.335 5.624 -99.200 -91.000 PHE 78 1.000 -3.300 -6.395 0.612 -99.200 -91.000 TYR 98 0.840 16.932 7.982 -0.604 -99.200 -91.000 TYR 105 0.840 25.029 11.722 4.387 -99.200 -91.000 TYR 106 0.840 21.201 15.315 -0.776 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xyxA16 VAL 121 HA 0.01 -0.05 0.17 -0.75 4.13 3.51 1xyxA16 VAL 121 HB 0.00 -0.03 0.05 -0.04 2.12 2.11 1xyxA16 VAL 121 HG13 0.01 -0.00 -0.08 -0.04 0.97 0.85 1xyxA16 VAL 121 HG23 0.00 0.01 0.03 -0.04 0.95 0.96 1xyxA16 VAL 122 H 0.02 0.17 0.02 -0.55 8.24 7.91 1xyxA16 VAL 122 HA 0.04 0.07 0.22 -0.75 4.13 3.70 1xyxA16 VAL 122 HB 0.07 0.03 0.15 -0.04 2.12 2.33 1xyxA16 VAL 122 HG13 0.06 0.03 -0.01 -0.04 0.97 1.00 1xyxA16 VAL 122 HG23 -0.00 -0.03 -0.16 -0.04 0.95 0.72 1xyxA16 GLY 123 H 0.01 0.19 -0.60 -0.55 8.43 7.48 1xyxA16 GLY 123 HA2 0.00 0.01 0.31 -0.51 4.01 3.82 1xyxA16 GLY 123 HA3 -0.01 0.12 0.78 -0.51 4.01 4.39 1xyxA16 GLY 124 H -0.04 0.28 -0.50 -0.55 8.43 7.63 1xyxA16 GLY 124 HA2 -0.01 0.10 0.47 -0.51 4.01 4.06 1xyxA16 GLY 124 HA3 -0.02 0.03 0.27 -0.51 4.01 3.78 1xyxA16 LEU 125 H -0.02 0.26 0.07 -0.55 8.37 8.13 1xyxA16 LEU 125 HA -0.08 0.23 0.83 -0.75 4.35 4.57 1xyxA16 LEU 125 HB2 -0.11 0.09 0.07 -0.04 1.64 1.65 1xyxA16 LEU 125 HB3 0.11 -0.28 0.00 -0.04 1.64 1.43 1xyxA16 LEU 125 HG -0.65 -0.06 0.04 -0.04 1.64 0.93 1xyxA16 LEU 125 HD13 -0.48 0.03 0.10 -0.04 0.93 0.54 1xyxA16 LEU 125 HD23 -0.68 0.02 0.01 -0.04 0.89 0.19 1xyxA16 GLY 126 H 0.02 0.11 -0.06 -0.55 8.43 7.95 1xyxA16 GLY 126 HA2 0.01 0.06 0.35 -0.51 4.01 3.91 1xyxA16 GLY 126 HA3 0.02 0.17 0.70 -0.51 4.01 4.39 1xyxA16 GLY 127 H 0.05 0.19 -0.41 -0.55 8.43 7.73 1xyxA16 GLY 127 HA2 0.01 0.02 0.21 -0.51 4.01 3.74 1xyxA16 GLY 127 HA3 -0.03 0.11 0.44 -0.51 4.01 4.01 1xyxA16 TYR 128 H 0.18 0.01 0.01 -0.55 8.29 7.94 1xyxA16 TYR 128 HA -0.07 0.18 0.46 -0.75 4.56 4.37 1xyxA16 TYR 128 HB2 -0.14 -0.06 0.06 -0.04 3.06 2.88 1xyxA16 TYR 128 HB3 0.07 -0.02 -0.12 -0.04 2.98 2.88 1xyxA16 TYR 128 HD2 -0.09 -0.07 -0.22 -0.04 7.15 6.73 1xyxA16 TYR 128 HE2 -0.10 0.07 -0.02 -0.04 6.85 6.76 1xyxA16 MET 129 H -0.16 0.75 0.21 -0.55 8.47 8.72 1xyxA16 MET 129 HA -0.15 0.10 0.65 -0.75 4.52 4.37 1xyxA16 MET 129 HB2 -0.25 -0.02 -0.07 -0.04 2.15 1.77 1xyxA16 MET 129 HB3 -1.13 -0.14 -0.21 -0.04 2.03 0.52 1xyxA16 MET 129 HG2 -0.13 -0.09 -0.18 -0.04 2.63 2.19 1xyxA16 MET 129 HG3 -0.27 0.12 -0.14 -0.04 2.56 2.23 1xyxA16 MET 129 HE3 0.06 -0.02 -0.01 -0.04 2.10 2.09 1xyxA16 LEU 130 H -0.04 0.23 0.11 -0.55 8.37 8.13 1xyxA16 LEU 130 HA -0.15 0.16 0.88 -0.75 4.35 4.49 1xyxA16 LEU 130 HB2 0.08 -0.04 0.03 -0.04 1.64 1.67 1xyxA16 LEU 130 HB3 0.00 -0.01 0.11 -0.04 1.64 1.70 1xyxA16 LEU 130 HG -0.11 0.28 -0.14 -0.04 1.64 1.62 1xyxA16 LEU 130 HD13 -0.74 -0.03 -0.15 -0.04 0.93 -0.03 1xyxA16 LEU 130 HD23 -0.06 -0.02 -0.05 -0.04 0.89 0.72 1xyxA16 GLY 131 H 0.04 0.53 0.23 -0.55 8.43 8.68 1xyxA16 GLY 131 HA2 0.26 0.05 0.44 -0.51 4.01 4.25 1xyxA16 GLY 131 HA3 0.22 -0.03 0.37 -0.51 4.01 4.06 1xyxA16 SER 132 H 0.09 0.14 0.19 -0.55 8.46 8.33 1xyxA16 SER 132 HA 0.02 0.13 0.79 -0.75 4.49 4.68 1xyxA16 SER 132 HB2 0.04 0.03 0.08 -0.04 3.95 4.06 1xyxA16 SER 132 HB3 0.03 0.02 0.13 -0.04 3.93 4.06 1xyxA16 ALA 133 H 0.01 0.08 0.08 -0.55 8.40 8.03 1xyxA16 ALA 133 HA 0.00 0.15 0.25 -0.75 4.34 4.00 1xyxA16 ALA 133 HB3 0.01 0.00 0.03 -0.04 1.41 1.42 1xyxA16 MET 134 H 0.01 0.18 0.18 -0.55 8.47 8.29 1xyxA16 MET 134 HA 0.01 0.11 0.69 -0.75 4.52 4.58 1xyxA16 MET 134 HB2 0.01 0.15 0.07 -0.04 2.15 2.34 1xyxA16 MET 134 HB3 0.01 0.04 0.13 -0.04 2.03 2.16 1xyxA16 MET 134 HG2 0.01 -0.08 -0.06 -0.04 2.63 2.45 1xyxA16 MET 134 HG3 0.01 0.11 -0.72 -0.04 2.56 1.92 1xyxA16 MET 134 HE3 -0.01 -0.01 -0.00 -0.04 2.10 2.04 1xyxA16 SER 135 H 0.01 0.16 0.16 -0.55 8.46 8.25 1xyxA16 SER 135 HA 0.03 0.15 0.75 -0.75 4.49 4.66 1xyxA16 SER 135 HB2 0.01 -0.01 0.11 -0.04 3.95 4.02 1xyxA16 SER 135 HB3 0.02 0.01 0.05 -0.04 3.93 3.97 1xyxA16 ARG 136 H 0.04 0.07 0.10 -0.55 8.46 8.11 1xyxA16 ARG 136 HA 0.08 0.10 0.31 -0.75 4.34 4.09 1xyxA16 ARG 136 HB2 0.08 -0.03 0.10 -0.04 1.90 2.01 1xyxA16 ARG 136 HB3 0.18 0.06 0.08 -0.04 1.80 2.09 1xyxA16 ARG 136 HG2 0.06 -0.01 -0.02 -0.04 1.67 1.65 1xyxA16 ARG 136 HG3 0.08 0.06 -0.04 -0.04 1.67 1.73 1xyxA16 ARG 136 HD2 0.04 -0.07 0.09 -0.04 3.22 3.23 1xyxA16 ARG 136 HD3 0.03 -0.02 0.07 -0.04 3.22 3.26 1xyxA16 PRO 137 HA 0.02 0.11 0.63 -0.51 4.44 4.69 1xyxA16 PRO 137 HB2 -0.04 0.05 -0.02 -0.04 2.28 2.23 1xyxA16 PRO 137 HB3 -0.03 0.03 0.05 -0.04 2.02 2.04 1xyxA16 PRO 137 HG2 -0.03 -0.02 -0.02 -0.04 2.03 1.93 1xyxA16 PRO 137 HG3 -0.02 0.03 -0.04 -0.04 2.03 1.97 1xyxA16 PRO 137 HD2 0.13 0.06 0.15 -0.04 3.68 3.98 1xyxA16 PRO 137 HD3 0.05 0.22 0.15 -0.04 3.65 4.02 1xyxA16 MET 138 H -0.02 0.24 0.16 -0.55 8.47 8.31 1xyxA16 MET 138 HA 0.17 0.20 0.76 -0.75 4.52 4.90 1xyxA16 MET 138 HB2 -0.08 -0.04 0.01 -0.04 2.15 1.99 1xyxA16 MET 138 HB3 0.01 -0.01 0.03 -0.04 2.03 2.02 1xyxA16 MET 138 HG2 0.03 0.01 -0.04 -0.04 2.63 2.59 1xyxA16 MET 138 HG3 0.05 0.10 -0.30 -0.04 2.56 2.37 1xyxA16 MET 138 HE3 -0.02 -0.00 0.06 -0.04 2.10 2.09 1xyxA16 ILE 139 H 0.17 0.35 0.11 -0.55 8.25 8.33 1xyxA16 ILE 139 HA -0.18 0.08 0.36 -0.75 4.18 3.68 1xyxA16 ILE 139 HB -0.41 -0.01 -0.11 -0.04 1.89 1.32 1xyxA16 ILE 139 HG12 -0.26 0.18 -0.52 -0.04 1.49 0.85 1xyxA16 ILE 139 HG13 -0.58 0.02 -0.28 -0.04 1.21 0.32 1xyxA16 ILE 139 HG23 -0.53 -0.05 0.08 -0.04 0.93 0.39 1xyxA16 ILE 139 HD13 -0.44 0.03 -0.26 -0.04 0.88 0.16 1xyxA16 HIS 140 H -0.02 0.15 0.12 -0.55 8.41 8.12 1xyxA16 HIS 140 HA 0.16 0.19 0.76 -0.75 4.63 4.99 1xyxA16 HIS 140 HB2 0.03 -0.01 0.06 -0.04 3.26 3.30 1xyxA16 HIS 140 HB3 0.06 0.20 0.13 -0.04 3.20 3.55 1xyxA16 HIS 140 HD2 0.11 0.18 -0.40 -0.04 6.97 6.81 1xyxA16 HIS 140 HE1 0.03 0.04 -0.03 -0.04 7.75 7.75 1xyxA16 PHE 141 H -0.10 0.10 0.03 -0.55 8.34 7.82 1xyxA16 PHE 141 HA -0.05 0.11 0.29 -0.75 4.62 4.22 1xyxA16 PHE 141 HB2 -0.10 -0.00 -0.07 -0.04 3.15 2.94 1xyxA16 PHE 141 HB3 -0.07 0.07 0.16 -0.04 3.06 3.19 1xyxA16 PHE 141 HD2 -0.09 -0.04 -0.38 -0.04 7.28 6.73 1xyxA16 PHE 141 HE2 -0.17 0.11 -0.16 -0.04 7.38 7.12 1xyxA16 PHE 141 HZ -0.20 0.05 0.04 -0.04 7.32 7.16 1xyxA16 GLY 142 H 0.13 -0.04 -0.84 -0.55 8.43 7.14 1xyxA16 GLY 142 HA2 0.08 0.02 0.27 -0.51 4.01 3.87 1xyxA16 GLY 142 HA3 0.06 0.13 0.62 -0.51 4.01 4.32 1xyxA16 ASN 143 H 0.13 0.31 -0.20 -0.55 8.53 8.22 1xyxA16 ASN 143 HA 0.10 0.22 0.73 -0.75 4.76 5.05 1xyxA16 ASN 143 HB2 -0.02 -0.02 0.11 -0.04 2.88 2.91 1xyxA16 ASN 143 HB3 0.19 -0.30 0.26 -0.04 2.79 2.90 1xyxA16 ASN 143 HD21 0.07 -0.03 -0.01 -0.04 7.03 7.02 1xyxA16 ASN 143 HD22 0.14 0.06 -0.02 -0.04 7.74 7.88 1xyxA16 ASP 144 H 0.12 -0.07 0.24 -0.55 8.40 8.15 1xyxA16 ASP 144 HA -0.06 0.18 0.70 -0.75 4.63 4.69 1xyxA16 ASP 144 HB2 0.01 0.14 -0.05 -0.04 2.71 2.77 1xyxA16 ASP 144 HB3 0.07 -0.01 0.05 -0.04 2.70 2.77 1xyxA16 TRP 145 H 0.28 0.03 0.23 -0.55 7.97 7.96 1xyxA16 TRP 145 HA 0.01 0.23 0.76 -0.75 4.62 4.86 1xyxA16 TRP 145 HB2 0.02 0.09 0.12 -0.04 3.23 3.42 1xyxA16 TRP 145 HB3 0.01 0.05 0.15 -0.04 3.23 3.40 1xyxA16 TRP 145 HD1 -0.01 -0.08 0.14 -0.04 7.22 7.24 1xyxA16 TRP 145 HE1 -0.05 0.06 0.01 -0.04 10.20 10.19 1xyxA16 TRP 145 HE3 0.07 0.02 -0.06 -0.04 7.59 7.58 1xyxA16 TRP 145 HZ2 -0.14 0.03 -0.03 -0.04 7.44 7.26 1xyxA16 TRP 145 HZ3 0.24 0.05 -0.04 -0.04 7.13 7.34 1xyxA16 TRP 145 HH2 -0.11 0.01 -0.04 -0.04 7.19 7.01 1xyxA16 GLU 146 H -0.85 0.05 -0.02 -0.55 8.60 7.23 1xyxA16 GLU 146 HA -1.45 0.10 0.31 -0.75 4.29 2.49 1xyxA16 GLU 146 HB2 -0.39 0.04 -0.05 -0.04 2.09 1.65 1xyxA16 GLU 146 HB3 -1.10 0.06 -0.13 -0.04 1.99 0.79 1xyxA16 GLU 146 HG2 -1.43 0.02 -0.00 -0.04 2.34 0.88 1xyxA16 GLU 146 HG3 -0.51 -0.05 0.04 -0.04 2.34 1.78 1xyxA16 ASP 147 H -0.17 0.03 -0.49 -0.55 8.40 7.22 1xyxA16 ASP 147 HA 0.19 0.18 0.52 -0.75 4.63 4.77 1xyxA16 ASP 147 HB2 -0.16 -0.03 0.14 -0.04 2.71 2.62 1xyxA16 ASP 147 HB3 -0.13 0.03 0.04 -0.04 2.70 2.59 1xyxA16 ARG 148 H -0.07 0.25 -0.33 -0.55 8.46 7.76 1xyxA16 ARG 148 HA -0.00 0.07 0.45 -0.75 4.34 4.11 1xyxA16 ARG 148 HB2 0.02 0.01 0.10 -0.04 1.90 2.00 1xyxA16 ARG 148 HB3 0.07 0.06 0.20 -0.04 1.80 2.08 1xyxA16 ARG 148 HG2 0.06 0.01 -0.21 -0.04 1.67 1.49 1xyxA16 ARG 148 HG3 0.01 -0.00 0.02 -0.04 1.67 1.66 1xyxA16 ARG 148 HD2 0.05 -0.00 0.01 -0.04 3.22 3.24 1xyxA16 ARG 148 HD3 0.09 -0.02 -0.01 -0.04 3.22 3.24 1xyxA16 TYR 149 H -0.13 0.56 -0.01 -0.55 8.29 8.16 1xyxA16 TYR 149 HA -0.05 0.05 0.38 -0.75 4.56 4.18 1xyxA16 TYR 149 HB2 -0.57 -0.03 0.04 -0.04 3.06 2.46 1xyxA16 TYR 149 HB3 -0.65 0.04 0.11 -0.04 2.98 2.44 1xyxA16 TYR 149 HD2 0.10 0.02 -0.28 -0.04 7.15 6.96 1xyxA16 TYR 149 HE2 0.16 -0.01 -0.11 -0.04 6.85 6.84 1xyxA16 TYR 150 H 0.10 0.64 -0.22 -0.55 8.29 8.26 1xyxA16 TYR 150 HA 0.17 -0.01 0.34 -0.75 4.56 4.31 1xyxA16 TYR 150 HB2 0.18 -0.05 0.07 -0.04 3.06 3.21 1xyxA16 TYR 150 HB3 0.11 0.19 0.20 -0.04 2.98 3.44 1xyxA16 TYR 150 HD2 0.26 0.02 0.03 -0.04 7.15 7.42 1xyxA16 TYR 150 HE2 0.19 0.07 -0.03 -0.04 6.85 7.04 1xyxA16 ARG 151 H -0.03 0.53 -0.08 -0.55 8.46 8.34 1xyxA16 ARG 151 HA -0.36 -0.01 0.40 -0.75 4.34 3.62 1xyxA16 ARG 151 HB2 -0.05 0.06 0.18 -0.04 1.90 2.06 1xyxA16 ARG 151 HB3 -0.07 -0.04 0.13 -0.04 1.80 1.78 1xyxA16 ARG 151 HG2 -0.09 -0.03 0.08 -0.04 1.67 1.59 1xyxA16 ARG 151 HG3 0.02 0.15 0.14 -0.04 1.67 1.94 1xyxA16 ARG 151 HD2 0.01 -0.01 0.02 -0.04 3.22 3.19 1xyxA16 ARG 151 HD3 0.07 -0.04 0.01 -0.04 3.22 3.21 1xyxA16 GLU 152 H -0.14 0.40 -0.63 -0.55 8.60 7.67 1xyxA16 GLU 152 HA -0.01 0.10 0.71 -0.75 4.29 4.34 1xyxA16 GLU 152 HB2 -0.15 0.08 0.11 -0.04 2.09 2.09 1xyxA16 GLU 152 HB3 -0.07 -0.07 0.15 -0.04 1.99 1.96 1xyxA16 GLU 152 HG2 -0.03 -0.02 -0.22 -0.04 2.34 2.03 1xyxA16 GLU 152 HG3 -0.02 -0.01 -0.08 -0.04 2.34 2.19 1xyxA16 ASN 153 H -0.31 0.41 -0.08 -0.55 8.53 8.00 1xyxA16 ASN 153 HA -0.83 0.12 0.79 -0.75 4.76 4.09 1xyxA16 ASN 153 HB2 -0.21 0.13 0.02 -0.04 2.88 2.78 1xyxA16 ASN 153 HB3 -0.34 -0.10 0.03 -0.04 2.79 2.34 1xyxA16 ASN 153 HD21 -0.85 0.46 -0.09 -0.04 7.03 6.51 1xyxA16 ASN 153 HD22 -0.69 -0.06 -0.11 -0.04 7.74 6.83 1xyxA16 MET 154 H -0.50 0.51 0.23 -0.55 8.47 8.17 1xyxA16 MET 154 HA -0.26 0.00 0.29 -0.75 4.52 3.80 1xyxA16 MET 154 HB2 -0.22 0.01 0.04 -0.04 2.15 1.94 1xyxA16 MET 154 HB3 -1.02 0.07 0.07 -0.04 2.03 1.10 1xyxA16 MET 154 HG2 -0.21 -0.03 0.05 -0.04 2.63 2.40 1xyxA16 MET 154 HG3 -0.09 0.01 -0.05 -0.04 2.56 2.39 1xyxA16 MET 154 HE3 -0.08 -0.01 0.00 -0.04 2.10 1.97 1xyxA16 TYR 155 H -0.49 0.10 -0.38 -0.55 8.29 6.97 1xyxA16 TYR 155 HA -0.05 0.09 0.34 -0.75 4.56 4.19 1xyxA16 TYR 155 HB2 -0.04 0.01 0.06 -0.04 3.06 3.05 1xyxA16 TYR 155 HB3 -0.08 -0.02 0.04 -0.04 2.98 2.88 1xyxA16 TYR 155 HD2 -0.09 0.00 -0.25 -0.04 7.15 6.78 1xyxA16 TYR 155 HE2 -0.09 0.03 -0.16 -0.04 6.85 6.60 1xyxA16 ARG 156 H -0.77 0.51 -0.39 -0.55 8.46 7.25 1xyxA16 ARG 156 HA 0.08 0.08 0.63 -0.75 4.34 4.38 1xyxA16 ARG 156 HB2 -0.53 0.07 0.05 -0.04 1.90 1.46 1xyxA16 ARG 156 HB3 0.17 -0.07 0.10 -0.04 1.80 1.97 1xyxA16 ARG 156 HG2 -0.02 -0.02 -0.00 -0.04 1.67 1.59 1xyxA16 ARG 156 HG3 -1.08 0.00 0.01 -0.04 1.67 0.56 1xyxA16 ARG 156 HD2 -0.22 0.01 0.07 -0.04 3.22 3.05 1xyxA16 ARG 156 HD3 -0.23 -0.03 0.08 -0.04 3.22 3.00 1xyxA16 TYR 157 H -0.02 0.33 -0.17 -0.55 8.29 7.88 1xyxA16 TYR 157 HA 0.11 0.09 0.54 -0.75 4.56 4.54 1xyxA16 TYR 157 HB2 0.07 0.17 0.08 -0.04 3.06 3.34 1xyxA16 TYR 157 HB3 0.01 -0.04 0.05 -0.04 2.98 2.96 1xyxA16 TYR 157 HD2 0.17 0.09 -0.27 -0.04 7.15 7.10 1xyxA16 TYR 157 HE2 0.28 -0.07 -0.12 -0.04 6.85 6.90 1xyxA16 PRO 158 HA -0.15 0.09 0.43 -0.51 4.44 4.30 1xyxA16 PRO 158 HB2 -0.24 0.15 0.08 -0.04 2.28 2.23 1xyxA16 PRO 158 HB3 -0.87 0.02 0.12 -0.04 2.02 1.26 1xyxA16 PRO 158 HG2 -0.13 -0.01 -0.03 -0.04 2.03 1.83 1xyxA16 PRO 158 HG3 -0.26 0.03 0.02 -0.04 2.03 1.77 1xyxA16 PRO 158 HD2 -0.02 0.03 0.16 -0.04 3.68 3.81 1xyxA16 PRO 158 HD3 -0.00 0.16 0.15 -0.04 3.65 3.92 1xyxA16 ASN 159 H -0.07 0.03 0.19 -0.55 8.53 8.13 1xyxA16 ASN 159 HA 0.01 0.21 0.73 -0.75 4.76 4.96 1xyxA16 ASN 159 HB2 0.03 0.10 -0.05 -0.04 2.88 2.91 1xyxA16 ASN 159 HB3 0.01 -0.04 -0.01 -0.04 2.79 2.71 1xyxA16 ASN 159 HD21 0.02 -0.02 0.02 -0.04 7.03 7.01 1xyxA16 ASN 159 HD22 0.02 0.42 0.13 -0.04 7.74 8.27 1xyxA16 GLN 160 H -0.09 0.05 0.15 -0.55 8.47 8.03 1xyxA16 GLN 160 HA -0.02 0.25 0.55 -0.75 4.36 4.38 1xyxA16 GLN 160 HB2 -0.14 0.01 -0.22 -0.04 2.15 1.76 1xyxA16 GLN 160 HB3 -0.03 0.07 -0.42 -0.04 2.02 1.60 1xyxA16 GLN 160 HG2 -0.02 -0.01 -0.44 -0.04 2.40 1.89 1xyxA16 GLN 160 HG3 -0.05 -0.15 -0.15 -0.04 2.39 1.99 1xyxA16 GLN 160 HE21 -0.01 -0.11 -0.07 -0.04 6.97 6.74 1xyxA16 GLN 160 HE22 -0.02 0.01 -0.05 -0.04 7.69 7.59 1xyxA16 VAL 161 H 0.03 0.17 0.12 -0.55 8.24 8.01 1xyxA16 VAL 161 HA -0.10 0.18 0.83 -0.75 4.13 4.28 1xyxA16 VAL 161 HB 0.06 0.05 0.01 -0.04 2.12 2.19 1xyxA16 VAL 161 HG13 -0.03 0.03 -0.24 -0.04 0.97 0.69 1xyxA16 VAL 161 HG23 0.07 -0.00 -0.16 -0.04 0.95 0.81 1xyxA16 TYR 162 H 0.12 0.21 0.18 -0.55 8.29 8.25 1xyxA16 TYR 162 HA 0.02 0.24 0.77 -0.75 4.56 4.83 1xyxA16 TYR 162 HB2 -0.12 -0.04 0.16 -0.04 3.06 3.02 1xyxA16 TYR 162 HB3 -0.18 0.03 -0.04 -0.04 2.98 2.76 1xyxA16 TYR 162 HD2 -0.03 0.00 -0.13 -0.04 7.15 6.96 1xyxA16 TYR 162 HE2 0.01 0.01 -0.03 -0.04 6.85 6.81 1xyxA16 TYR 163 H -0.09 0.74 0.22 -0.55 8.29 8.61 1xyxA16 TYR 163 HA -0.19 0.14 0.73 -0.75 4.56 4.49 1xyxA16 TYR 163 HB2 -0.79 -0.05 0.16 -0.04 3.06 2.33 1xyxA16 TYR 163 HB3 -0.26 0.00 -0.17 -0.04 2.98 2.51 1xyxA16 TYR 163 HD2 0.15 0.02 -0.25 -0.04 7.15 7.04 1xyxA16 TYR 163 HE2 0.09 -0.08 -0.09 -0.04 6.85 6.73 1xyxA16 ARG 164 H 0.03 0.28 0.19 -0.55 8.46 8.42 1xyxA16 ARG 164 HA -0.12 0.10 0.63 -0.75 4.34 4.20 1xyxA16 ARG 164 HB2 -0.03 0.09 0.15 -0.04 1.90 2.07 1xyxA16 ARG 164 HB3 -0.24 0.02 0.01 -0.04 1.80 1.55 1xyxA16 ARG 164 HG2 0.32 -0.11 -0.02 -0.04 1.67 1.82 1xyxA16 ARG 164 HG3 0.15 0.24 0.03 -0.04 1.67 2.05 1xyxA16 ARG 164 HD2 -0.14 0.03 -0.04 -0.04 3.22 3.03 1xyxA16 ARG 164 HD3 -0.19 -0.09 -0.04 -0.04 3.22 2.86 1xyxA16 PRO 165 HA 0.25 0.06 0.35 -0.51 4.44 4.58 1xyxA16 PRO 165 HB2 0.12 -0.08 0.01 -0.04 2.28 2.29 1xyxA16 PRO 165 HB3 0.10 0.08 0.11 -0.04 2.02 2.27 1xyxA16 PRO 165 HG2 0.07 0.01 0.10 -0.04 2.03 2.18 1xyxA16 PRO 165 HG3 0.04 0.10 0.08 -0.04 2.03 2.21 1xyxA16 PRO 165 HD2 0.00 0.16 0.23 -0.04 3.68 4.04 1xyxA16 PRO 165 HD3 -0.01 0.16 0.17 -0.04 3.65 3.92 1xyxA16 VAL 166 H 0.22 0.17 0.15 -0.55 8.24 8.24 1xyxA16 VAL 166 HA 0.17 0.09 0.19 -0.75 4.13 3.82 1xyxA16 VAL 166 HB 0.08 0.03 0.09 -0.04 2.12 2.28 1xyxA16 VAL 166 HG13 0.06 0.02 -0.12 -0.04 0.97 0.90 1xyxA16 VAL 166 HG23 -0.30 0.00 0.02 -0.04 0.95 0.63 1xyxA16 ASP 167 H 0.14 -0.00 -0.47 -0.55 8.40 7.53 1xyxA16 ASP 167 HA 0.11 0.05 0.38 -0.75 4.63 4.42 1xyxA16 ASP 167 HB2 0.11 -0.01 -0.04 -0.04 2.71 2.73 1xyxA16 ASP 167 HB3 0.10 0.04 -0.13 -0.04 2.70 2.67 1xyxA16 GLN 168 H 0.17 0.49 -0.35 -0.55 8.47 8.23 1xyxA16 GLN 168 HA 0.02 0.05 0.80 -0.75 4.36 4.48 1xyxA16 GLN 168 HB2 0.04 0.03 -0.33 -0.04 2.15 1.86 1xyxA16 GLN 168 HB3 0.05 0.01 0.05 -0.04 2.02 2.09 1xyxA16 GLN 168 HG2 -0.01 -0.01 -0.21 -0.04 2.40 2.13 1xyxA16 GLN 168 HG3 -0.02 0.01 -0.01 -0.04 2.39 2.33 1xyxA16 GLN 168 HE21 -0.02 -0.01 -0.08 -0.04 6.97 6.82 1xyxA16 GLN 168 HE22 -0.01 0.00 -0.04 -0.04 7.69 7.60 1xyxA16 TYR 169 H -0.14 -0.01 0.08 -0.55 8.29 7.67 1xyxA16 TYR 169 HA 0.09 0.21 0.74 -0.75 4.56 4.85 1xyxA16 TYR 169 HB2 0.16 -0.02 -0.03 -0.04 3.06 3.13 1xyxA16 TYR 169 HB3 0.16 0.15 -0.30 -0.04 2.98 2.95 1xyxA16 TYR 169 HD2 -0.13 0.11 -0.36 -0.04 7.15 6.73 1xyxA16 TYR 169 HE2 -0.09 -0.00 -0.24 -0.04 6.85 6.48 1xyxA16 SER 170 H -1.09 0.01 0.10 -0.55 8.46 6.93 1xyxA16 SER 170 HA -0.69 0.07 0.37 -0.75 4.49 3.48 1xyxA16 SER 170 HB2 -0.18 0.13 0.03 -0.04 3.95 3.88 1xyxA16 SER 170 HB3 -0.19 0.00 0.04 -0.04 3.93 3.74 1xyxA16 ASN 171 H -0.15 0.74 -0.41 -0.55 8.53 8.16 1xyxA16 ASN 171 HA 0.00 0.14 0.66 -0.75 4.76 4.80 1xyxA16 ASN 171 HB2 0.07 -0.02 0.12 -0.04 2.88 3.01 1xyxA16 ASN 171 HB3 0.03 -0.13 0.01 -0.04 2.79 2.67 1xyxA16 ASN 171 HD21 0.01 0.08 0.08 -0.04 7.03 7.16 1xyxA16 ASN 171 HD22 -0.03 0.03 0.01 -0.04 7.74 7.71 1xyxA16 GLN 172 H 0.14 0.27 0.12 -0.55 8.47 8.45 1xyxA16 GLN 172 HA -0.18 0.12 0.38 -0.75 4.36 3.93 1xyxA16 GLN 172 HB2 0.13 0.09 0.11 -0.04 2.15 2.44 1xyxA16 GLN 172 HB3 0.05 -0.05 0.18 -0.04 2.02 2.16 1xyxA16 GLN 172 HG2 -0.01 0.02 0.02 -0.04 2.40 2.39 1xyxA16 GLN 172 HG3 0.06 0.06 0.01 -0.04 2.39 2.48 1xyxA16 GLN 172 HE21 0.02 0.04 -0.00 -0.04 6.97 6.98 1xyxA16 GLN 172 HE22 0.01 0.01 -0.04 -0.04 7.69 7.62 1xyxA16 ASN 173 H 0.04 0.15 -0.00 -0.55 8.53 8.17 1xyxA16 ASN 173 HA 0.04 0.09 0.25 -0.75 4.76 4.39 1xyxA16 ASN 173 HB2 0.03 0.04 0.12 -0.04 2.88 3.03 1xyxA16 ASN 173 HB3 0.04 -0.01 0.07 -0.04 2.79 2.85 1xyxA16 ASN 173 HD21 0.07 -0.01 -0.34 -0.04 7.03 6.71 1xyxA16 ASN 173 HD22 0.02 0.04 -0.05 -0.04 7.74 7.71 1xyxA16 ASN 174 H 0.07 0.10 -0.17 -0.55 8.53 7.99 1xyxA16 ASN 174 HA 0.12 0.05 0.44 -0.75 4.76 4.61 1xyxA16 ASN 174 HB2 0.06 -0.02 0.06 -0.04 2.88 2.94 1xyxA16 ASN 174 HB3 0.06 0.07 0.03 -0.04 2.79 2.91 1xyxA16 ASN 174 HD21 0.03 0.04 -0.05 -0.04 7.03 7.01 1xyxA16 ASN 174 HD22 0.01 0.03 -0.00 -0.04 7.74 7.73 1xyxA16 PHE 175 H 0.20 0.42 -0.30 -0.55 8.34 8.11 1xyxA16 PHE 175 HA 0.02 0.06 0.70 -0.75 4.62 4.64 1xyxA16 PHE 175 HB2 0.03 0.03 0.12 -0.04 3.15 3.28 1xyxA16 PHE 175 HB3 -0.13 0.15 0.20 -0.04 3.06 3.24 1xyxA16 PHE 175 HD2 -0.09 0.03 -0.21 -0.04 7.28 6.96 1xyxA16 PHE 175 HE2 -0.07 0.15 -0.05 -0.04 7.38 7.36 1xyxA16 PHE 175 HZ 0.06 0.02 0.01 -0.04 7.32 7.36 1xyxA16 VAL 176 H 0.20 0.53 -0.05 -0.55 8.24 8.36 1xyxA16 VAL 176 HA 0.18 0.03 0.43 -0.75 4.13 4.02 1xyxA16 VAL 176 HB 0.08 0.09 0.23 -0.04 2.12 2.48 1xyxA16 VAL 176 HG13 0.04 -0.01 -0.04 -0.04 0.97 0.92 1xyxA16 VAL 176 HG23 0.05 0.02 0.01 -0.04 0.95 0.98 1xyxA16 HIS 177 H 0.16 0.68 0.11 -0.55 8.41 8.82 1xyxA16 HIS 177 HA 0.00 0.01 0.34 -0.75 4.63 4.22 1xyxA16 HIS 177 HB2 0.01 0.00 0.10 -0.04 3.26 3.34 1xyxA16 HIS 177 HB3 0.02 0.02 0.12 -0.04 3.20 3.31 1xyxA16 HIS 177 HD2 0.01 -0.01 -0.02 -0.04 6.97 6.90 1xyxA16 HIS 177 HE1 -0.01 0.01 -0.01 -0.04 7.75 7.69 1xyxA16 ASP 178 H 0.02 0.44 -0.34 -0.55 8.40 7.98 1xyxA16 ASP 178 HA -0.18 -0.00 0.43 -0.75 4.63 4.12 1xyxA16 ASP 178 HB2 -0.05 0.04 0.19 -0.04 2.71 2.84 1xyxA16 ASP 178 HB3 -0.01 0.08 0.23 -0.04 2.70 2.96 1xyxA16 CYS 179 H -0.03 0.68 -0.08 -0.55 8.50 8.52 1xyxA16 CYS 179 HA -0.00 0.18 0.56 -0.75 4.58 4.57 1xyxA16 CYS 179 HB2 -0.24 -0.02 0.17 -0.04 2.97 2.84 1xyxA16 CYS 179 HB3 -0.01 0.09 0.20 -0.04 2.97 3.20 1xyxA16 VAL 180 H 0.03 0.70 -0.10 -0.55 8.24 8.32 1xyxA16 VAL 180 HA -0.00 -0.03 0.43 -0.75 4.13 3.76 1xyxA16 VAL 180 HB 0.11 0.10 0.19 -0.04 2.12 2.48 1xyxA16 VAL 180 HG13 0.01 -0.02 -0.03 -0.04 0.97 0.88 1xyxA16 VAL 180 HG23 0.01 -0.02 -0.10 -0.04 0.95 0.80 1xyxA16 ASN 181 H 0.02 0.60 -0.13 -0.55 8.53 8.48 1xyxA16 ASN 181 HA 0.02 -0.03 0.24 -0.75 4.76 4.23 1xyxA16 ASN 181 HB2 -0.04 0.00 0.12 -0.04 2.88 2.93 1xyxA16 ASN 181 HB3 -0.11 0.11 0.18 -0.04 2.79 2.94 1xyxA16 ASN 181 HD21 -0.08 0.06 -0.39 -0.04 7.03 6.58 1xyxA16 ASN 181 HD22 -0.04 -0.03 -0.06 -0.04 7.74 7.57 1xyxA16 ILE 182 H -0.07 0.68 -0.05 -0.55 8.25 8.26 1xyxA16 ILE 182 HA -0.15 0.01 0.54 -0.75 4.18 3.82 1xyxA16 ILE 182 HB -0.20 0.16 0.22 -0.04 1.89 2.04 1xyxA16 ILE 182 HG12 -0.13 0.08 0.11 -0.04 1.49 1.52 1xyxA16 ILE 182 HG13 -0.28 -0.02 0.01 -0.04 1.21 0.87 1xyxA16 ILE 182 HG23 -0.79 -0.03 -0.04 -0.04 0.93 0.03 1xyxA16 ILE 182 HD13 -0.20 -0.02 0.02 -0.04 0.88 0.65 1xyxA16 THR 183 H -0.00 0.76 0.12 -0.55 8.28 8.62 1xyxA16 THR 183 HA 0.23 -0.02 0.52 -0.75 4.39 4.37 1xyxA16 THR 183 HB -0.01 0.07 0.18 -0.04 4.32 4.53 1xyxA16 THR 183 HG23 -0.06 0.00 0.09 -0.04 1.22 1.21 1xyxA16 ILE 184 H -0.01 0.63 -0.12 -0.55 8.25 8.20 1xyxA16 ILE 184 HA -0.03 -0.02 0.39 -0.75 4.18 3.76 1xyxA16 ILE 184 HB -0.02 0.19 0.12 -0.04 1.89 2.13 1xyxA16 ILE 184 HG12 -0.13 -0.07 -0.06 -0.04 1.49 1.19 1xyxA16 ILE 184 HG13 -0.06 0.04 0.03 -0.04 1.21 1.17 1xyxA16 ILE 184 HG23 -0.04 -0.02 -0.13 -0.04 0.93 0.70 1xyxA16 ILE 184 HD13 -0.07 -0.02 -0.21 -0.04 0.88 0.54 1xyxA16 LYS 185 H -0.02 0.60 -0.18 -0.55 8.42 8.27 1xyxA16 LYS 185 HA 0.01 -0.03 0.33 -0.75 4.32 3.88 1xyxA16 LYS 185 HB2 -0.04 0.06 0.18 -0.04 1.87 2.04 1xyxA16 LYS 185 HB3 -0.07 0.10 0.34 -0.04 1.79 2.12 1xyxA16 LYS 185 HG2 -0.03 -0.06 -0.16 -0.04 1.46 1.16 1xyxA16 LYS 185 HG3 -0.03 -0.03 0.02 -0.04 1.46 1.38 1xyxA16 LYS 185 HD2 -0.10 -0.01 0.04 -0.04 1.69 1.58 1xyxA16 LYS 185 HD3 -0.12 0.01 0.05 -0.04 1.68 1.58 1xyxA16 LYS 185 HE2 -0.09 0.03 0.02 -0.04 2.99 2.91 1xyxA16 LYS 185 HE3 -0.05 -0.02 -0.01 -0.04 2.99 2.86 1xyxA16 GLN 186 H 0.01 0.73 0.02 -0.55 8.47 8.67 1xyxA16 GLN 186 HA 0.03 -0.10 0.41 -0.75 4.36 3.95 1xyxA16 GLN 186 HB2 0.17 0.13 0.23 -0.04 2.15 2.64 1xyxA16 GLN 186 HB3 0.23 -0.01 0.04 -0.04 2.02 2.24 1xyxA16 GLN 186 HG2 -0.21 0.00 0.05 -0.04 2.40 2.20 1xyxA16 GLN 186 HG3 -0.02 -0.03 0.09 -0.04 2.39 2.38 1xyxA16 GLN 186 HE21 -0.07 -0.04 0.02 -0.04 6.97 6.84 1xyxA16 GLN 186 HE22 -0.13 0.04 0.01 -0.04 7.69 7.57 1xyxA16 HIS 187 H 0.22 0.71 -0.00 -0.55 8.41 8.79 1xyxA16 HIS 187 HA 0.12 -0.01 0.41 -0.75 4.63 4.40 1xyxA16 HIS 187 HB2 0.02 0.15 0.15 -0.04 3.26 3.55 1xyxA16 HIS 187 HB3 0.01 -0.01 0.07 -0.04 3.20 3.23 1xyxA16 HIS 187 HD2 0.16 0.05 0.02 -0.04 6.97 7.16 1xyxA16 HIS 187 HE1 0.08 -0.01 -0.04 -0.04 7.75 7.73 1xyxA16 THR 188 H 0.11 0.52 -0.45 -0.55 8.28 7.91 1xyxA16 THR 188 HA 0.28 0.11 0.78 -0.75 4.39 4.80 1xyxA16 THR 188 HB 0.06 0.08 -0.01 -0.04 4.32 4.42 1xyxA16 THR 188 HG23 0.14 -0.05 0.09 -0.04 1.22 1.35 1xyxA16 VAL 189 H 0.07 0.35 0.11 -0.55 8.24 8.22 1xyxA16 VAL 189 HA 0.03 0.10 0.84 -0.75 4.13 4.35 1xyxA16 VAL 189 HB 0.01 0.01 0.12 -0.04 2.12 2.22 1xyxA16 VAL 189 HG13 0.00 -0.01 -0.09 -0.04 0.97 0.82 1xyxA16 VAL 189 HG23 0.01 0.01 -0.08 -0.04 0.95 0.85 1xyxA16 THR 190 H 0.03 0.45 0.40 -0.55 8.28 8.61 1xyxA16 THR 190 HA 0.01 0.06 0.39 -0.75 4.39 4.10 1xyxA16 THR 190 HB 0.02 -0.03 0.26 -0.04 4.32 4.53 1xyxA16 THR 190 HG23 0.06 0.01 -0.05 -0.04 1.22 1.20 1xyxA16 THR 191 H 0.02 0.13 -0.39 -0.55 8.28 7.49 1xyxA16 THR 191 HA -0.02 0.18 0.83 -0.75 4.39 4.62 1xyxA16 THR 191 HB -0.01 0.17 0.03 -0.04 4.32 4.47 1xyxA16 THR 191 HG23 -0.08 -0.01 0.05 -0.04 1.22 1.14 1xyxA16 THR 192 H 0.03 0.07 -0.23 -0.55 8.28 7.60 1xyxA16 THR 192 HA -0.01 -0.02 0.26 -0.75 4.39 3.86 1xyxA16 THR 192 HB 0.03 0.05 0.11 -0.04 4.32 4.46 1xyxA16 THR 192 HG23 0.02 -0.02 -0.06 -0.04 1.22 1.12 1xyxA16 THR 193 H 0.01 0.62 -0.09 -0.55 8.28 8.27 1xyxA16 THR 193 HA 0.00 0.03 0.34 -0.75 4.39 4.00 1xyxA16 THR 193 HB 0.00 0.08 0.06 -0.04 4.32 4.43 1xyxA16 THR 193 HG23 0.00 -0.05 -0.24 -0.04 1.22 0.89 1xyxA16 LYS 194 H -0.01 0.06 -0.88 -0.55 8.42 7.03 1xyxA16 LYS 194 HA -0.01 0.13 0.52 -0.75 4.32 4.21 1xyxA16 LYS 194 HB2 -0.01 -0.01 0.01 -0.04 1.87 1.82 1xyxA16 LYS 194 HB3 -0.01 -0.03 0.13 -0.04 1.79 1.84 1xyxA16 LYS 194 HG2 -0.00 -0.03 -0.06 -0.04 1.46 1.33 1xyxA16 LYS 194 HG3 -0.00 -0.06 -0.63 -0.04 1.46 0.73 1xyxA16 LYS 194 HD2 -0.00 0.28 0.08 -0.04 1.69 2.01 1xyxA16 LYS 194 HD3 -0.01 0.09 0.09 -0.04 1.68 1.81 1xyxA16 LYS 194 HE2 0.00 -0.04 0.01 -0.04 2.99 2.93 1xyxA16 LYS 194 HE3 -0.00 -0.01 0.05 -0.04 2.99 2.98 1xyxA16 GLY 195 H -0.02 0.20 0.28 -0.55 8.43 8.34 1xyxA16 GLY 195 HA2 -0.02 0.11 0.13 -0.51 4.01 3.72 1xyxA16 GLY 195 HA3 -0.02 0.09 0.76 -0.51 4.01 4.32 1xyxA16 GLU 196 H -0.04 0.44 0.11 -0.55 8.60 8.57 1xyxA16 GLU 196 HA -0.14 0.11 0.59 -0.75 4.29 4.09 1xyxA16 GLU 196 HB2 -0.09 0.01 0.02 -0.04 2.09 1.99 1xyxA16 GLU 196 HB3 -0.07 -0.08 0.01 -0.04 1.99 1.82 1xyxA16 GLU 196 HG2 -0.21 0.02 -0.22 -0.04 2.34 1.89 1xyxA16 GLU 196 HG3 -0.42 0.04 -0.08 -0.04 2.34 1.85 1xyxA16 ASN 197 H -0.23 0.27 0.28 -0.55 8.53 8.31 1xyxA16 ASN 197 HA -0.17 0.19 0.47 -0.75 4.76 4.50 1xyxA16 ASN 197 HB2 -0.02 0.03 -0.11 -0.04 2.88 2.75 1xyxA16 ASN 197 HB3 -0.01 -0.00 0.05 -0.04 2.79 2.78 1xyxA16 ASN 197 HD21 0.10 0.13 0.20 -0.04 7.03 7.42 1xyxA16 ASN 197 HD22 0.17 0.02 0.19 -0.04 7.74 8.08 1xyxA16 PHE 198 H 0.17 0.25 0.21 -0.55 8.34 8.42 1xyxA16 PHE 198 HA 0.08 0.16 0.78 -0.75 4.62 4.89 1xyxA16 PHE 198 HB2 0.05 -0.01 -0.01 -0.04 3.15 3.15 1xyxA16 PHE 198 HB3 0.10 -0.12 0.01 -0.04 3.06 3.01 1xyxA16 PHE 198 HD2 0.14 -0.06 -0.05 -0.04 7.28 7.27 1xyxA16 PHE 198 HE2 0.14 0.27 -0.02 -0.04 7.38 7.73 1xyxA16 PHE 198 HZ 0.11 0.08 -0.01 -0.04 7.32 7.46 1xyxA16 THR 199 H 0.23 0.14 0.20 -0.55 8.28 8.30 1xyxA16 THR 199 HA 0.11 0.24 0.80 -0.75 4.39 4.78 1xyxA16 THR 199 HB 0.12 -0.07 0.11 -0.04 4.32 4.44 1xyxA16 THR 199 HG23 0.08 0.05 0.03 -0.04 1.22 1.35 1xyxA16 GLU 200 H 0.07 0.26 0.17 -0.55 8.60 8.56 1xyxA16 GLU 200 HA 0.05 0.11 0.28 -0.75 4.29 3.97 1xyxA16 GLU 200 HB2 0.04 0.08 0.17 -0.04 2.09 2.34 1xyxA16 GLU 200 HB3 0.04 -0.01 0.12 -0.04 1.99 2.09 1xyxA16 GLU 200 HG2 0.02 -0.01 -0.06 -0.04 2.34 2.25 1xyxA16 GLU 200 HG3 0.02 0.02 0.07 -0.04 2.34 2.41 1xyxA16 THR 201 H 0.06 0.10 -0.26 -0.55 8.28 7.64 1xyxA16 THR 201 HA -0.09 0.09 0.38 -0.75 4.39 4.02 1xyxA16 THR 201 HB 0.13 0.05 -0.04 -0.04 4.32 4.42 1xyxA16 THR 201 HG23 -0.33 0.02 -0.03 -0.04 1.22 0.84 1xyxA16 ASP 202 H 0.16 0.35 -0.19 -0.55 8.40 8.17 1xyxA16 ASP 202 HA 0.31 0.10 0.57 -0.75 4.63 4.85 1xyxA16 ASP 202 HB2 0.36 -0.10 0.22 -0.04 2.71 3.15 1xyxA16 ASP 202 HB3 0.42 0.09 -0.03 -0.04 2.70 3.13 1xyxA16 VAL 203 H 0.09 0.62 -0.08 -0.55 8.24 8.32 1xyxA16 VAL 203 HA -0.16 0.06 0.24 -0.75 4.13 3.51 1xyxA16 VAL 203 HB 0.02 0.00 0.04 -0.04 2.12 2.15 1xyxA16 VAL 203 HG13 -0.02 0.01 -0.07 -0.04 0.97 0.85 1xyxA16 VAL 203 HG23 0.12 0.04 -0.19 -0.04 0.95 0.87 1xyxA16 LYS 204 H -0.03 0.57 -0.25 -0.55 8.42 8.15 1xyxA16 LYS 204 HA -0.03 0.05 0.49 -0.75 4.32 4.08 1xyxA16 LYS 204 HB2 0.02 -0.05 0.08 -0.04 1.87 1.88 1xyxA16 LYS 204 HB3 -0.01 0.07 0.09 -0.04 1.79 1.90 1xyxA16 LYS 204 HG2 -0.10 0.19 0.08 -0.04 1.46 1.58 1xyxA16 LYS 204 HG3 -0.02 -0.05 -0.22 -0.04 1.46 1.13 1xyxA16 LYS 204 HD2 -0.00 -0.01 -0.02 -0.04 1.69 1.61 1xyxA16 LYS 204 HD3 -0.04 -0.04 -0.06 -0.04 1.68 1.50 1xyxA16 LYS 204 HE2 -0.09 -0.02 -0.04 -0.04 2.99 2.80 1xyxA16 LYS 204 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.90 1xyxA16 MET 205 H -0.08 0.36 -0.36 -0.55 8.47 7.84 1xyxA16 MET 205 HA 0.32 0.00 0.52 -0.75 4.52 4.61 1xyxA16 MET 205 HB2 -0.08 0.17 0.14 -0.04 2.15 2.34 1xyxA16 MET 205 HB3 0.22 -0.05 0.00 -0.04 2.03 2.16 1xyxA16 MET 205 HG2 -0.26 0.04 0.10 -0.04 2.63 2.47 1xyxA16 MET 205 HG3 0.12 0.00 0.04 -0.04 2.56 2.68 1xyxA16 MET 205 HE3 -1.28 -0.03 -0.05 -0.04 2.10 0.71 1xyxA16 MET 206 H -0.33 0.60 -0.17 -0.55 8.47 8.03 1xyxA16 MET 206 HA -0.45 0.03 0.45 -0.75 4.52 3.80 1xyxA16 MET 206 HB2 -0.34 0.15 0.12 -0.04 2.15 2.03 1xyxA16 MET 206 HB3 -0.30 -0.02 -0.03 -0.04 2.03 1.65 1xyxA16 MET 206 HG2 -0.52 0.04 -0.03 -0.04 2.63 2.08 1xyxA16 MET 206 HG3 -0.99 -0.03 -0.03 -0.04 2.56 1.47 1xyxA16 MET 206 HE3 -0.85 -0.01 -0.14 -0.04 2.10 1.06 1xyxA16 GLU 207 H -0.13 0.46 -0.14 -0.55 8.60 8.24 1xyxA16 GLU 207 HA -0.09 0.02 0.43 -0.75 4.29 3.89 1xyxA16 GLU 207 HB2 -0.06 0.12 0.16 -0.04 2.09 2.27 1xyxA16 GLU 207 HB3 -0.07 -0.04 0.00 -0.04 1.99 1.84 1xyxA16 GLU 207 HG2 -0.04 -0.03 0.02 -0.04 2.34 2.24 1xyxA16 GLU 207 HG3 -0.06 0.08 0.02 -0.04 2.34 2.34 1xyxA16 ARG 208 H -0.13 0.33 -0.56 -0.55 8.46 7.55 1xyxA16 ARG 208 HA -0.21 0.03 0.39 -0.75 4.34 3.80 1xyxA16 ARG 208 HB2 -0.31 0.17 0.18 -0.04 1.90 1.91 1xyxA16 ARG 208 HB3 -0.64 -0.09 0.02 -0.04 1.80 1.05 1xyxA16 ARG 208 HG2 -0.20 -0.03 -0.05 -0.04 1.67 1.35 1xyxA16 ARG 208 HG3 -0.19 0.08 0.03 -0.04 1.67 1.56 1xyxA16 ARG 208 HD2 -0.99 -0.09 0.02 -0.04 3.22 2.12 1xyxA16 ARG 208 HD3 -0.53 -0.03 0.03 -0.04 3.22 2.65 1xyxA16 VAL 209 H -0.19 0.61 0.04 -0.55 8.24 8.14 1xyxA16 VAL 209 HA -0.17 0.01 0.45 -0.75 4.13 3.66 1xyxA16 VAL 209 HB -0.17 0.05 0.09 -0.04 2.12 2.05 1xyxA16 VAL 209 HG13 -0.07 0.03 -0.02 -0.04 0.97 0.87 1xyxA16 VAL 209 HG23 0.03 0.00 -0.03 -0.04 0.95 0.91 1xyxA16 VAL 210 H -0.13 0.75 -0.08 -0.55 8.24 8.23 1xyxA16 VAL 210 HA -0.06 0.06 0.27 -0.75 4.13 3.65 1xyxA16 VAL 210 HB -0.08 0.08 0.10 -0.04 2.12 2.18 1xyxA16 VAL 210 HG13 -0.03 -0.01 -0.01 -0.04 0.97 0.88 1xyxA16 VAL 210 HG23 -0.11 0.01 -0.01 -0.04 0.95 0.80 1xyxA16 GLU 211 H -0.09 0.44 -0.34 -0.55 8.60 8.07 1xyxA16 GLU 211 HA -0.02 -0.00 0.49 -0.75 4.29 4.00 1xyxA16 GLU 211 HB2 -0.06 0.07 0.15 -0.04 2.09 2.20 1xyxA16 GLU 211 HB3 -0.11 0.13 0.23 -0.04 1.99 2.20 1xyxA16 GLU 211 HG2 -0.06 -0.02 -0.19 -0.04 2.34 2.03 1xyxA16 GLU 211 HG3 -0.03 -0.07 0.01 -0.04 2.34 2.21 1xyxA16 GLN 212 H -0.11 0.66 -0.01 -0.55 8.47 8.47 1xyxA16 GLN 212 HA -0.07 -0.04 0.30 -0.75 4.36 3.80 1xyxA16 GLN 212 HB2 -0.11 0.09 0.16 -0.04 2.15 2.24 1xyxA16 GLN 212 HB3 -0.08 -0.05 0.08 -0.04 2.02 1.93 1xyxA16 GLN 212 HG2 -0.16 0.06 0.14 -0.04 2.40 2.40 1xyxA16 GLN 212 HG3 -0.20 -0.01 0.04 -0.04 2.39 2.18 1xyxA16 GLN 212 HE21 -0.21 -0.06 0.06 -0.04 6.97 6.73 1xyxA16 GLN 212 HE22 -0.14 -0.03 0.04 -0.04 7.69 7.52 1xyxA16 MET 213 H -0.05 0.71 -0.21 -0.55 8.47 8.37 1xyxA16 MET 213 HA -0.03 0.02 0.48 -0.75 4.52 4.25 1xyxA16 MET 213 HB2 -0.03 0.08 0.05 -0.04 2.15 2.21 1xyxA16 MET 213 HB3 -0.02 -0.08 -0.17 -0.04 2.03 1.72 1xyxA16 MET 213 HG2 -0.00 -0.03 -0.02 -0.04 2.63 2.54 1xyxA16 MET 213 HG3 -0.01 0.09 -0.03 -0.04 2.56 2.56 1xyxA16 MET 213 HE3 -0.04 -0.05 -0.38 -0.04 2.10 1.59 1xyxA16 CYS 214 H -0.02 0.71 -0.11 -0.55 8.50 8.53 1xyxA16 CYS 214 HA -0.03 -0.05 0.37 -0.75 4.58 4.12 1xyxA16 CYS 214 HB2 0.02 0.03 0.09 -0.04 2.97 3.07 1xyxA16 CYS 214 HB3 0.02 0.13 0.25 -0.04 2.97 3.34 1xyxA16 VAL 215 H -0.00 0.79 -0.11 -0.55 8.24 8.36 1xyxA16 VAL 215 HA 0.06 -0.04 0.37 -0.75 4.13 3.77 1xyxA16 VAL 215 HB -0.03 0.12 0.15 -0.04 2.12 2.32 1xyxA16 VAL 215 HG13 -0.03 -0.02 -0.06 -0.04 0.97 0.82 1xyxA16 VAL 215 HG23 -0.00 -0.02 -0.01 -0.04 0.95 0.88 1xyxA16 THR 216 H -0.03 0.68 -0.08 -0.55 8.28 8.31 1xyxA16 THR 216 HA -0.05 -0.02 0.52 -0.75 4.39 4.09 1xyxA16 THR 216 HB -0.03 0.17 0.26 -0.04 4.32 4.67 1xyxA16 THR 216 HG23 -0.03 -0.02 -0.09 -0.04 1.22 1.05 1xyxA16 GLN 217 H -0.05 0.83 -0.01 -0.55 8.47 8.70 1xyxA16 GLN 217 HA -0.06 0.00 0.30 -0.75 4.36 3.85 1xyxA16 GLN 217 HB2 -0.07 0.10 0.11 -0.04 2.15 2.25 1xyxA16 GLN 217 HB3 -0.22 0.02 0.12 -0.04 2.02 1.91 1xyxA16 GLN 217 HG2 -0.50 -0.02 -0.07 -0.04 2.40 1.78 1xyxA16 GLN 217 HG3 -0.06 -0.05 0.08 -0.04 2.39 2.33 1xyxA16 GLN 217 HE21 0.08 -0.05 0.12 -0.04 6.97 7.08 1xyxA16 GLN 217 HE22 0.06 0.55 0.19 -0.04 7.69 8.45 1xyxA16 TYR 218 H -0.00 0.74 -0.13 -0.55 8.29 8.35 1xyxA16 TYR 218 HA -0.17 -0.03 0.51 -0.75 4.56 4.12 1xyxA16 TYR 218 HB2 -0.01 0.01 0.10 -0.04 3.06 3.11 1xyxA16 TYR 218 HB3 -0.15 0.12 0.16 -0.04 2.98 3.07 1xyxA16 TYR 218 HD2 -0.28 0.02 0.01 -0.04 7.15 6.85 1xyxA16 TYR 218 HE2 -0.61 -0.02 -0.04 -0.04 6.85 6.13 1xyxA16 GLN 219 H -0.08 0.59 -0.11 -0.55 8.47 8.32 1xyxA16 GLN 219 HA -0.35 -0.06 0.40 -0.75 4.36 3.59 1xyxA16 GLN 219 HB2 -0.10 0.18 0.26 -0.04 2.15 2.45 1xyxA16 GLN 219 HB3 -0.13 -0.07 0.04 -0.04 2.02 1.82 1xyxA16 GLN 219 HG2 -0.18 -0.09 0.06 -0.04 2.40 2.15 1xyxA16 GLN 219 HG3 -0.09 0.05 0.12 -0.04 2.39 2.43 1xyxA16 GLN 219 HE21 -0.05 0.29 -0.43 -0.04 6.97 6.74 1xyxA16 GLN 219 HE22 -0.05 -0.07 -0.11 -0.04 7.69 7.41 1xyxA16 LYS 220 H -0.09 0.71 -0.15 -0.55 8.42 8.33 1xyxA16 LYS 220 HA -0.05 0.00 0.40 -0.75 4.32 3.91 1xyxA16 LYS 220 HB2 -0.04 0.15 0.19 -0.04 1.87 2.13 1xyxA16 LYS 220 HB3 -0.01 -0.04 -0.00 -0.04 1.79 1.69 1xyxA16 LYS 220 HG2 -0.03 -0.05 0.03 -0.04 1.46 1.37 1xyxA16 LYS 220 HG3 -0.04 0.11 -0.01 -0.04 1.46 1.48 1xyxA16 LYS 220 HD2 -0.02 -0.02 -0.12 -0.04 1.69 1.49 1xyxA16 LYS 220 HD3 -0.01 -0.00 -0.01 -0.04 1.68 1.62 1xyxA16 LYS 220 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.95 1xyxA16 LYS 220 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.92 1xyxA16 GLU 221 H -0.06 0.51 -0.03 -0.55 8.60 8.47 1xyxA16 GLU 221 HA 0.03 0.05 0.55 -0.75 4.29 4.16 1xyxA16 GLU 221 HB2 0.02 0.05 0.16 -0.04 2.09 2.29 1xyxA16 GLU 221 HB3 0.09 -0.10 0.07 -0.04 1.99 2.02 1xyxA16 GLU 221 HG2 0.05 0.31 0.14 -0.04 2.34 2.81 1xyxA16 GLU 221 HG3 0.26 -0.08 0.03 -0.04 2.34 2.51 1xyxA16 SER 222 H -0.25 0.79 0.03 -0.55 8.46 8.48 1xyxA16 SER 222 HA -0.10 -0.03 0.35 -0.75 4.49 3.96 1xyxA16 SER 222 HB2 -0.21 -0.05 0.05 -0.04 3.95 3.70 1xyxA16 SER 222 HB3 -0.92 0.06 0.08 -0.04 3.93 3.12 1xyxA16 GLN 223 H -0.07 0.67 -0.20 -0.55 8.47 8.33 1xyxA16 GLN 223 HA 0.08 -0.04 0.31 -0.75 4.36 3.96 1xyxA16 GLN 223 HB2 -0.08 0.06 0.15 -0.04 2.15 2.24 1xyxA16 GLN 223 HB3 -0.03 0.14 0.14 -0.04 2.02 2.23 1xyxA16 GLN 223 HG2 -0.01 0.01 -0.06 -0.04 2.40 2.30 1xyxA16 GLN 223 HG3 0.01 -0.08 0.07 -0.04 2.39 2.34 1xyxA16 GLN 223 HE21 -0.04 -0.02 -0.01 -0.04 6.97 6.85 1xyxA16 GLN 223 HE22 -0.08 -0.01 -0.01 -0.04 7.69 7.55 1xyxA16 ALA 224 H 0.03 0.36 -0.34 -0.55 8.40 7.91 1xyxA16 ALA 224 HA 0.03 0.00 0.43 -0.75 4.34 4.05 1xyxA16 ALA 224 HB3 0.04 0.03 0.13 -0.04 1.41 1.57 1xyxA16 TYR 225 H 0.16 0.37 -0.12 -0.55 8.29 8.14 1xyxA16 TYR 225 HA -0.03 0.02 0.47 -0.75 4.56 4.26 1xyxA16 TYR 225 HB2 -0.04 -0.05 0.10 -0.04 3.06 3.03 1xyxA16 TYR 225 HB3 -0.11 0.11 0.14 -0.04 2.98 3.08 1xyxA16 TYR 225 HD2 -0.12 -0.02 -0.18 -0.04 7.15 6.79 1xyxA16 TYR 225 HE2 -0.05 -0.02 -0.03 -0.04 6.85 6.71 1xyxA16 TYR 226 H 0.25 0.66 -0.03 -0.55 8.29 8.62 1xyxA16 TYR 226 HA 0.10 0.01 0.30 -0.75 4.56 4.22 1xyxA16 TYR 226 HB2 -0.01 0.05 0.11 -0.04 3.06 3.17 1xyxA16 TYR 226 HB3 -0.00 -0.04 -0.05 -0.04 2.98 2.85 1xyxA16 TYR 226 HD2 -0.05 0.05 -0.18 -0.04 7.15 6.93 1xyxA16 TYR 226 HE2 -0.11 -0.03 -0.04 -0.04 6.85 6.63 1xyxA16 ASP 227 H 0.12 0.60 -0.21 -0.55 8.40 8.35 1xyxA16 ASP 227 HA 0.05 -0.03 0.40 -0.75 4.63 4.30 1xyxA16 ASP 227 HB2 0.04 0.21 0.18 -0.04 2.71 3.10 1xyxA16 ASP 227 HB3 0.01 -0.05 0.07 -0.04 2.70 2.70 1xyxA16 GLY 228 H -0.00 0.45 -0.58 -0.55 8.43 7.75 1xyxA16 GLY 228 HA2 -0.05 -0.03 0.48 -0.51 4.01 3.91 1xyxA16 GLY 228 HA3 -0.10 0.08 0.37 -0.51 4.01 3.85 1xyxA16 ARG 229 H 0.01 0.42 -0.68 -0.55 8.46 7.66 1xyxA16 ARG 229 HA 0.00 0.10 0.47 -0.75 4.34 4.15 1xyxA16 ARG 229 HB2 0.03 -0.09 0.19 -0.04 1.90 1.99 1xyxA16 ARG 229 HB3 0.03 0.07 -0.06 -0.04 1.80 1.80 1xyxA16 ARG 229 HG2 0.09 0.09 -0.01 -0.04 1.67 1.81 1xyxA16 ARG 229 HG3 0.05 0.03 -0.09 -0.04 1.67 1.61 1xyxA16 ARG 229 HD2 0.03 -0.06 0.02 -0.04 3.22 3.18 1xyxA16 ARG 229 HD3 0.06 -0.03 -0.01 -0.04 3.22 3.20 1xyxA16 ARG 230 H 0.00 0.33 0.09 -0.55 8.46 8.33 1xyxA16 ARG 230 HA 0.01 0.12 0.59 -0.75 4.34 4.30 1xyxA16 ARG 230 HB2 0.01 0.20 0.29 -0.04 1.90 2.36 1xyxA16 ARG 230 HB3 0.00 -0.08 0.21 -0.04 1.80 1.90 1xyxA16 ARG 230 HG2 0.02 0.01 -0.15 -0.04 1.67 1.52 1xyxA16 ARG 230 HG3 0.02 0.03 0.06 -0.04 1.67 1.73 1xyxA16 ARG 230 HD2 0.01 0.01 -0.01 -0.04 3.22 3.19 1xyxA16 ARG 230 HD3 0.01 -0.02 0.03 -0.04 3.22 3.18 1xyxA16 SER 231 H 0.00 0.44 -0.12 -0.55 8.46 8.24 1xyxA16 SER 231 HA -0.00 0.15 0.70 -0.75 4.49 4.58 1xyxA16 SER 231 HB2 -0.00 0.01 0.15 -0.04 3.95 4.07 1xyxA16 SER 231 HB3 -0.00 0.02 0.02 -0.04 3.93 3.92 1xyxA16 SER 232 H -0.00 0.43 -0.71 -0.55 8.46 7.64 1xyxA16 SER 232 HA 0.00 0.05 0.08 -0.75 4.49 3.86 1xyxA16 SER 232 HB2 -0.00 0.14 0.18 -0.04 3.95 4.22 1xyxA16 SER 232 HB3 -0.00 -0.02 0.07 -0.04 3.93 3.94