============================================================================= 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 4.908 -6.608 -9.690 -99.200 -91.000 HIS 20 0.900 -11.352 12.635 -0.218 -99.200 -91.000 PHE 21 1.000 -14.752 5.992 0.881 -99.200 -91.000 TYR 25 0.840 -22.909 2.500 -0.137 -99.200 -91.000 TYR 29 0.840 -19.468 -1.906 4.660 -99.200 -91.000 TYR 30 0.840 -12.305 3.713 5.454 -99.200 -91.000 TYR 35 0.840 -12.402 -4.891 11.839 -99.200 -91.000 TYR 37 0.840 -11.511 -2.460 4.137 -99.200 -91.000 TYR 42 0.840 1.777 -8.242 -1.748 -99.200 -91.000 TYR 43 0.840 6.524 -0.402 -3.489 -99.200 -91.000 HIS 48 0.900 11.673 0.275 -16.057 -99.200 -91.000 TYR 49 0.840 7.702 0.923 -13.440 -99.200 -91.000 PHE 55 1.000 6.483 3.151 -9.088 -99.200 -91.000 HIS 57 0.900 -4.228 1.516 -14.416 -99.200 -91.000 HIS 67 0.900 -6.566 -8.047 1.483 -99.200 -91.000 PHE 78 1.000 -11.370 -9.919 0.699 -99.200 -91.000 TYR 98 0.840 6.584 8.211 -6.719 -99.200 -91.000 TYR 105 0.840 16.430 6.115 -7.608 -99.200 -91.000 TYR 106 0.840 14.337 12.419 -0.346 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xyuA16 VAL 121 HA 0.04 -0.03 0.13 -0.75 4.13 3.51 1xyuA16 VAL 121 HB 0.05 -0.11 0.16 -0.04 2.12 2.18 1xyuA16 VAL 121 HG13 0.03 0.01 0.04 -0.04 0.97 1.00 1xyuA16 VAL 121 HG23 0.03 0.03 -0.08 -0.04 0.95 0.89 1xyuA16 VAL 122 H 0.06 0.13 0.10 -0.55 8.24 7.98 1xyuA16 VAL 122 HA 0.03 0.01 0.35 -0.75 4.13 3.77 1xyuA16 VAL 122 HB 0.01 -0.13 0.11 -0.04 2.12 2.07 1xyuA16 VAL 122 HG13 0.10 0.04 0.05 -0.04 0.97 1.11 1xyuA16 VAL 122 HG23 0.11 -0.01 0.12 -0.04 0.95 1.13 1xyuA16 GLY 123 H 0.01 0.15 0.24 -0.55 8.43 8.28 1xyuA16 GLY 123 HA2 0.02 0.21 0.54 -0.51 4.01 4.27 1xyuA16 GLY 123 HA3 0.01 0.09 0.35 -0.51 4.01 3.95 1xyuA16 GLY 124 H -0.02 -0.10 -0.01 -0.55 8.43 7.76 1xyuA16 GLY 124 HA2 -0.02 0.26 0.81 -0.51 4.01 4.55 1xyuA16 GLY 124 HA3 -0.04 0.03 0.29 -0.51 4.01 3.79 1xyuA16 LEU 125 H -0.05 -0.09 -0.02 -0.55 8.37 7.67 1xyuA16 LEU 125 HA -0.17 0.13 0.29 -0.75 4.35 3.85 1xyuA16 LEU 125 HB2 0.01 -0.10 0.04 -0.04 1.64 1.55 1xyuA16 LEU 125 HB3 -0.22 0.06 -0.08 -0.04 1.64 1.36 1xyuA16 LEU 125 HG -0.19 -0.07 0.01 -0.04 1.64 1.35 1xyuA16 LEU 125 HD13 -0.27 0.01 -0.06 -0.04 0.93 0.56 1xyuA16 LEU 125 HD23 -0.37 0.03 -0.04 -0.04 0.89 0.47 1xyuA16 GLY 126 H 0.06 0.06 -0.34 -0.55 8.43 7.66 1xyuA16 GLY 126 HA2 0.07 0.06 0.11 -0.51 4.01 3.73 1xyuA16 GLY 126 HA3 0.14 0.19 0.55 -0.51 4.01 4.38 1xyuA16 GLY 127 H 0.16 -0.05 -0.02 -0.55 8.43 7.97 1xyuA16 GLY 127 HA2 0.05 0.07 0.30 -0.51 4.01 3.92 1xyuA16 GLY 127 HA3 0.01 0.16 0.75 -0.51 4.01 4.42 1xyuA16 TYR 128 H 0.27 -0.06 0.06 -0.55 8.29 8.01 1xyuA16 TYR 128 HA -0.01 0.22 0.71 -0.75 4.56 4.72 1xyuA16 TYR 128 HB2 0.02 -0.13 -0.06 -0.04 3.06 2.85 1xyuA16 TYR 128 HB3 0.09 0.04 -0.05 -0.04 2.98 3.02 1xyuA16 TYR 128 HD2 0.03 -0.18 -0.58 -0.04 7.15 6.38 1xyuA16 TYR 128 HE2 -0.00 0.06 -0.11 -0.04 6.85 6.75 1xyuA16 MET 129 H 0.17 0.69 0.32 -0.55 8.47 9.09 1xyuA16 MET 129 HA 0.13 0.12 0.86 -0.75 4.52 4.88 1xyuA16 MET 129 HB2 0.02 -0.01 -0.01 -0.04 2.15 2.11 1xyuA16 MET 129 HB3 -0.02 0.04 -0.19 -0.04 2.03 1.82 1xyuA16 MET 129 HG2 -0.28 -0.00 -0.13 -0.04 2.63 2.17 1xyuA16 MET 129 HG3 -0.14 0.00 -0.12 -0.04 2.56 2.26 1xyuA16 MET 129 HE3 -0.13 -0.01 -0.09 -0.04 2.10 1.83 1xyuA16 LEU 130 H 0.09 0.20 0.13 -0.55 8.37 8.24 1xyuA16 LEU 130 HA -0.08 0.20 0.94 -0.75 4.35 4.65 1xyuA16 LEU 130 HB2 -0.01 -0.04 0.03 -0.04 1.64 1.57 1xyuA16 LEU 130 HB3 0.02 -0.02 0.20 -0.04 1.64 1.80 1xyuA16 LEU 130 HG -0.07 0.19 -0.13 -0.04 1.64 1.59 1xyuA16 LEU 130 HD13 -0.48 -0.01 0.07 -0.04 0.93 0.47 1xyuA16 LEU 130 HD23 -0.02 -0.02 -0.01 -0.04 0.89 0.80 1xyuA16 GLY 131 H 0.12 0.16 0.07 -0.55 8.43 8.23 1xyuA16 GLY 131 HA2 0.11 0.07 0.55 -0.51 4.01 4.23 1xyuA16 GLY 131 HA3 0.20 0.03 0.29 -0.51 4.01 4.02 1xyuA16 SER 132 H 0.05 0.05 0.13 -0.55 8.46 8.14 1xyuA16 SER 132 HA 0.01 0.01 0.38 -0.75 4.49 4.13 1xyuA16 SER 132 HB2 0.00 0.08 0.02 -0.04 3.95 4.01 1xyuA16 SER 132 HB3 0.01 0.00 0.12 -0.04 3.93 4.02 1xyuA16 ALA 133 H 0.00 0.00 0.16 -0.55 8.40 8.01 1xyuA16 ALA 133 HA -0.02 0.21 0.63 -0.75 4.34 4.40 1xyuA16 ALA 133 HB3 0.01 -0.02 0.03 -0.04 1.41 1.39 1xyuA16 MET 134 H 0.00 0.62 0.33 -0.55 8.47 8.88 1xyuA16 MET 134 HA 0.00 -0.01 0.41 -0.75 4.52 4.17 1xyuA16 MET 134 HB2 -0.00 -0.05 0.09 -0.04 2.15 2.15 1xyuA16 MET 134 HB3 -0.01 0.09 -0.07 -0.04 2.03 2.00 1xyuA16 MET 134 HG2 -0.01 0.06 -0.07 -0.04 2.63 2.57 1xyuA16 MET 134 HG3 0.00 0.19 -0.19 -0.04 2.56 2.53 1xyuA16 MET 134 HE3 -0.06 0.04 -0.12 -0.04 2.10 1.92 1xyuA16 SER 135 H 0.01 0.07 0.10 -0.55 8.46 8.10 1xyuA16 SER 135 HA 0.03 0.08 0.55 -0.75 4.49 4.39 1xyuA16 SER 135 HB2 0.03 -0.02 0.13 -0.04 3.95 4.05 1xyuA16 SER 135 HB3 0.02 -0.03 0.11 -0.04 3.93 3.99 1xyuA16 ARG 136 H 0.05 0.06 0.15 -0.55 8.46 8.17 1xyuA16 ARG 136 HA 0.09 0.19 0.34 -0.75 4.34 4.21 1xyuA16 ARG 136 HB2 0.09 -0.05 0.13 -0.04 1.90 2.03 1xyuA16 ARG 136 HB3 0.22 -0.11 0.03 -0.04 1.80 1.90 1xyuA16 ARG 136 HG2 0.09 -0.03 0.09 -0.04 1.67 1.79 1xyuA16 ARG 136 HG3 0.11 -0.00 -0.02 -0.04 1.67 1.72 1xyuA16 ARG 136 HD2 0.30 0.09 0.08 -0.04 3.22 3.65 1xyuA16 ARG 136 HD3 0.18 -0.07 0.06 -0.04 3.22 3.35 1xyuA16 PRO 137 HA 0.03 0.12 0.19 -0.51 4.44 4.27 1xyuA16 PRO 137 HB2 0.00 -0.03 -0.01 -0.04 2.28 2.20 1xyuA16 PRO 137 HB3 0.01 0.06 0.02 -0.04 2.02 2.06 1xyuA16 PRO 137 HG2 0.02 -0.10 0.02 -0.04 2.03 1.94 1xyuA16 PRO 137 HG3 -0.00 0.17 0.11 -0.04 2.03 2.27 1xyuA16 PRO 137 HD2 0.10 0.04 0.19 -0.04 3.68 3.98 1xyuA16 PRO 137 HD3 0.04 0.28 0.16 -0.04 3.65 4.09 1xyuA16 LEU 138 H 0.18 0.02 -0.77 -0.55 8.37 7.25 1xyuA16 LEU 138 HA 0.36 -0.09 0.28 -0.75 4.35 4.15 1xyuA16 LEU 138 HB2 0.08 0.12 -0.11 -0.04 1.64 1.69 1xyuA16 LEU 138 HB3 0.06 0.04 0.08 -0.04 1.64 1.78 1xyuA16 LEU 138 HG 0.08 -0.03 0.01 -0.04 1.64 1.66 1xyuA16 LEU 138 HD13 0.03 -0.01 -0.01 -0.04 0.93 0.91 1xyuA16 LEU 138 HD23 0.16 -0.01 -0.07 -0.04 0.89 0.93 1xyuA16 ILE 139 H 0.12 -0.00 -0.01 -0.55 8.25 7.81 1xyuA16 ILE 139 HA -0.08 0.18 0.19 -0.75 4.18 3.72 1xyuA16 ILE 139 HB -0.79 -0.04 -0.01 -0.04 1.89 1.01 1xyuA16 ILE 139 HG12 -0.13 -0.05 -0.18 -0.04 1.49 1.09 1xyuA16 ILE 139 HG13 -0.30 0.00 -0.12 -0.04 1.21 0.76 1xyuA16 ILE 139 HG23 -1.11 -0.00 -0.11 -0.04 0.93 -0.33 1xyuA16 ILE 139 HD13 -0.12 0.02 -0.20 -0.04 0.88 0.53 1xyuA16 HIS 140 H -0.41 0.18 -0.01 -0.55 8.41 7.63 1xyuA16 HIS 140 HA -0.15 0.12 0.76 -0.75 4.63 4.60 1xyuA16 HIS 140 HB2 -0.09 0.02 0.04 -0.04 3.26 3.19 1xyuA16 HIS 140 HB3 -0.11 0.12 -0.09 -0.04 3.20 3.09 1xyuA16 HIS 140 HD2 -0.20 -0.05 0.07 -0.04 6.97 6.75 1xyuA16 HIS 140 HE1 -0.06 -0.00 0.02 -0.04 7.75 7.67 1xyuA16 PHE 141 H -0.12 0.17 0.00 -0.55 8.34 7.84 1xyuA16 PHE 141 HA -0.16 0.21 0.70 -0.75 4.62 4.62 1xyuA16 PHE 141 HB2 -0.05 -0.07 -0.02 -0.04 3.15 2.98 1xyuA16 PHE 141 HB3 -0.13 -0.12 -0.05 -0.04 3.06 2.72 1xyuA16 PHE 141 HD2 -0.07 0.08 -0.11 -0.04 7.28 7.13 1xyuA16 PHE 141 HE2 -0.46 0.05 -0.05 -0.04 7.38 6.88 1xyuA16 PHE 141 HZ -0.39 0.09 0.01 -0.04 7.32 6.99 1xyuA16 GLY 142 H 0.15 0.07 0.06 -0.55 8.43 8.16 1xyuA16 GLY 142 HA2 0.07 0.04 0.26 -0.51 4.01 3.86 1xyuA16 GLY 142 HA3 0.05 0.17 0.40 -0.51 4.01 4.11 1xyuA16 ASN 143 H 0.05 -0.15 -0.51 -0.55 8.53 7.38 1xyuA16 ASN 143 HA -0.01 0.24 0.31 -0.75 4.76 4.55 1xyuA16 ASN 143 HB2 -0.25 -0.26 0.10 -0.04 2.88 2.43 1xyuA16 ASN 143 HB3 -0.13 0.05 0.09 -0.04 2.79 2.76 1xyuA16 ASN 143 HD21 -0.21 -0.12 0.00 -0.04 7.03 6.66 1xyuA16 ASN 143 HD22 0.06 0.13 0.00 -0.04 7.74 7.89 1xyuA16 ASP 144 H -0.20 -0.14 0.06 -0.55 8.40 7.58 1xyuA16 ASP 144 HA 0.04 0.32 0.55 -0.75 4.63 4.78 1xyuA16 ASP 144 HB2 0.23 -0.11 0.16 -0.04 2.71 2.95 1xyuA16 ASP 144 HB3 0.20 0.04 0.05 -0.04 2.70 2.94 1xyuA16 TYR 145 H -0.15 0.11 0.20 -0.55 8.29 7.89 1xyuA16 TYR 145 HA 0.04 0.24 0.38 -0.75 4.56 4.45 1xyuA16 TYR 145 HB2 -0.05 0.08 0.06 -0.04 3.06 3.11 1xyuA16 TYR 145 HB3 -0.03 0.12 0.06 -0.04 2.98 3.10 1xyuA16 TYR 145 HD2 -0.15 0.05 0.03 -0.04 7.15 7.05 1xyuA16 TYR 145 HE2 -0.13 0.06 0.04 -0.04 6.85 6.79 1xyuA16 GLU 146 H -1.33 0.11 0.15 -0.55 8.60 6.98 1xyuA16 GLU 146 HA -0.17 0.10 0.31 -0.75 4.29 3.78 1xyuA16 GLU 146 HB2 -0.63 -0.06 0.04 -0.04 2.09 1.40 1xyuA16 GLU 146 HB3 -1.11 0.12 0.06 -0.04 1.99 1.02 1xyuA16 GLU 146 HG2 -0.59 0.05 0.08 -0.04 2.34 1.83 1xyuA16 GLU 146 HG3 -1.68 -0.13 0.15 -0.04 2.34 0.63 1xyuA16 ASP 147 H -0.09 -0.01 -0.75 -0.55 8.40 7.00 1xyuA16 ASP 147 HA 0.25 -0.02 0.33 -0.75 4.63 4.44 1xyuA16 ASP 147 HB2 0.07 -0.19 -0.15 -0.04 2.71 2.40 1xyuA16 ASP 147 HB3 0.06 0.26 -0.12 -0.04 2.70 2.86 1xyuA16 ARG 148 H 0.11 0.26 -0.04 -0.55 8.46 8.25 1xyuA16 ARG 148 HA 0.10 0.16 0.76 -0.75 4.34 4.61 1xyuA16 ARG 148 HB2 0.08 0.05 0.05 -0.04 1.90 2.04 1xyuA16 ARG 148 HB3 0.11 0.02 0.12 -0.04 1.80 2.01 1xyuA16 ARG 148 HG2 0.08 -0.02 -0.27 -0.04 1.67 1.42 1xyuA16 ARG 148 HG3 0.05 0.01 0.04 -0.04 1.67 1.73 1xyuA16 ARG 148 HD2 0.05 0.03 -0.01 -0.04 3.22 3.25 1xyuA16 ARG 148 HD3 0.07 -0.00 -0.02 -0.04 3.22 3.22 1xyuA16 TYR 149 H 0.23 0.57 0.12 -0.55 8.29 8.67 1xyuA16 TYR 149 HA 0.08 0.07 0.34 -0.75 4.56 4.29 1xyuA16 TYR 149 HB2 0.13 0.00 -0.00 -0.04 3.06 3.15 1xyuA16 TYR 149 HB3 0.09 -0.10 -0.13 -0.04 2.98 2.80 1xyuA16 TYR 149 HD2 0.10 0.02 -0.15 -0.04 7.15 7.08 1xyuA16 TYR 149 HE2 0.10 0.02 -0.12 -0.04 6.85 6.81 1xyuA16 TYR 150 H 0.31 0.39 -0.33 -0.55 8.29 8.10 1xyuA16 TYR 150 HA 0.15 0.02 0.42 -0.75 4.56 4.40 1xyuA16 TYR 150 HB2 0.18 -0.06 0.10 -0.04 3.06 3.23 1xyuA16 TYR 150 HB3 0.25 0.12 0.09 -0.04 2.98 3.40 1xyuA16 TYR 150 HD2 0.33 0.03 -0.03 -0.04 7.15 7.43 1xyuA16 TYR 150 HE2 0.21 0.02 0.01 -0.04 6.85 7.05 1xyuA16 ARG 151 H 0.12 0.17 -0.25 -0.55 8.46 7.95 1xyuA16 ARG 151 HA -0.25 0.01 0.32 -0.75 4.34 3.66 1xyuA16 ARG 151 HB2 0.02 0.07 0.22 -0.04 1.90 2.17 1xyuA16 ARG 151 HB3 -0.02 -0.01 0.06 -0.04 1.80 1.79 1xyuA16 ARG 151 HG2 0.12 0.05 0.22 -0.04 1.67 2.02 1xyuA16 ARG 151 HG3 0.07 -0.04 0.18 -0.04 1.67 1.85 1xyuA16 ARG 151 HD2 0.00 -0.01 0.06 -0.04 3.22 3.23 1xyuA16 ARG 151 HD3 0.04 -0.01 0.06 -0.04 3.22 3.27 1xyuA16 GLU 152 H -0.04 0.47 -0.20 -0.55 8.60 8.28 1xyuA16 GLU 152 HA -0.03 0.13 0.60 -0.75 4.29 4.23 1xyuA16 GLU 152 HB2 -0.04 0.01 0.03 -0.04 2.09 2.05 1xyuA16 GLU 152 HB3 -0.02 -0.01 0.08 -0.04 1.99 2.01 1xyuA16 GLU 152 HG2 -0.01 -0.00 -0.12 -0.04 2.34 2.17 1xyuA16 GLU 152 HG3 0.01 0.03 -0.02 -0.04 2.34 2.32 1xyuA16 ASN 153 H -0.18 0.46 -0.06 -0.55 8.53 8.21 1xyuA16 ASN 153 HA -0.22 0.11 0.77 -0.75 4.76 4.66 1xyuA16 ASN 153 HB2 -0.45 0.13 0.09 -0.04 2.88 2.61 1xyuA16 ASN 153 HB3 -0.54 -0.09 0.11 -0.04 2.79 2.24 1xyuA16 ASN 153 HD21 -0.89 0.46 0.14 -0.04 7.03 6.70 1xyuA16 ASN 153 HD22 -0.68 -0.08 -0.02 -0.04 7.74 6.92 1xyuA16 MET 154 H -0.18 0.47 -0.19 -0.55 8.47 8.01 1xyuA16 MET 154 HA 0.07 -0.03 0.08 -0.75 4.52 3.88 1xyuA16 MET 154 HB2 -0.13 -0.08 0.05 -0.04 2.15 1.95 1xyuA16 MET 154 HB3 -0.82 0.11 -0.01 -0.04 2.03 1.26 1xyuA16 MET 154 HG2 -0.12 0.10 0.01 -0.04 2.63 2.59 1xyuA16 MET 154 HG3 -0.04 -0.01 -0.27 -0.04 2.56 2.20 1xyuA16 MET 154 HE3 -0.23 -0.02 -0.02 -0.04 2.10 1.78 1xyuA16 TYR 155 H 0.02 0.13 -0.56 -0.55 8.29 7.33 1xyuA16 TYR 155 HA -0.03 0.06 0.41 -0.75 4.56 4.25 1xyuA16 TYR 155 HB2 -0.04 0.01 0.04 -0.04 3.06 3.03 1xyuA16 TYR 155 HB3 -0.07 0.00 0.06 -0.04 2.98 2.93 1xyuA16 TYR 155 HD2 -0.09 0.06 -0.13 -0.04 7.15 6.95 1xyuA16 TYR 155 HE2 -0.09 0.05 0.06 -0.04 6.85 6.83 1xyuA16 ARG 156 H -1.24 0.26 -0.09 -0.55 8.46 6.84 1xyuA16 ARG 156 HA -0.21 0.06 0.22 -0.75 4.34 3.65 1xyuA16 ARG 156 HB2 -0.25 -0.04 0.12 -0.04 1.90 1.69 1xyuA16 ARG 156 HB3 -0.83 -0.04 0.09 -0.04 1.80 0.98 1xyuA16 ARG 156 HG2 -1.10 0.06 0.15 -0.04 1.67 0.74 1xyuA16 ARG 156 HG3 -0.92 0.05 -0.05 -0.04 1.67 0.71 1xyuA16 ARG 156 HD2 -0.31 -0.02 0.03 -0.04 3.22 2.88 1xyuA16 ARG 156 HD3 -0.39 -0.06 0.02 -0.04 3.22 2.75 1xyuA16 TYR 157 H -0.12 0.16 -0.73 -0.55 8.29 7.05 1xyuA16 TYR 157 HA 0.01 0.01 0.46 -0.75 4.56 4.28 1xyuA16 TYR 157 HB2 0.03 0.21 0.05 -0.04 3.06 3.31 1xyuA16 TYR 157 HB3 -0.03 0.00 0.11 -0.04 2.98 3.03 1xyuA16 TYR 157 HD2 0.14 0.07 -0.05 -0.04 7.15 7.27 1xyuA16 TYR 157 HE2 0.25 -0.10 -0.09 -0.04 6.85 6.87 1xyuA16 PRO 158 HA 0.12 0.06 0.56 -0.51 4.44 4.66 1xyuA16 PRO 158 HB2 -0.03 0.24 0.08 -0.04 2.28 2.53 1xyuA16 PRO 158 HB3 -0.01 -0.01 0.11 -0.04 2.02 2.07 1xyuA16 PRO 158 HG2 -0.18 0.04 0.08 -0.04 2.03 1.93 1xyuA16 PRO 158 HG3 -0.50 -0.02 0.06 -0.04 2.03 1.53 1xyuA16 PRO 158 HD2 -0.19 0.03 0.22 -0.04 3.68 3.71 1xyuA16 PRO 158 HD3 -0.80 0.12 0.16 -0.04 3.65 3.10 1xyuA16 ASN 159 H 0.05 0.04 0.21 -0.55 8.53 8.28 1xyuA16 ASN 159 HA 0.03 0.25 0.82 -0.75 4.76 5.11 1xyuA16 ASN 159 HB2 0.05 0.05 0.09 -0.04 2.88 3.02 1xyuA16 ASN 159 HB3 0.03 -0.07 0.02 -0.04 2.79 2.73 1xyuA16 ASN 159 HD21 0.02 -0.07 -0.01 -0.04 7.03 6.93 1xyuA16 ASN 159 HD22 0.02 -0.05 -0.14 -0.04 7.74 7.54 1xyuA16 GLN 160 H -0.01 0.03 0.07 -0.55 8.47 8.01 1xyuA16 GLN 160 HA -0.05 0.24 0.66 -0.75 4.36 4.46 1xyuA16 GLN 160 HB2 -0.11 -0.05 0.02 -0.04 2.15 1.97 1xyuA16 GLN 160 HB3 -0.12 0.06 0.09 -0.04 2.02 2.01 1xyuA16 GLN 160 HG2 -0.03 0.18 -0.36 -0.04 2.40 2.14 1xyuA16 GLN 160 HG3 -0.02 -0.16 -0.39 -0.04 2.39 1.79 1xyuA16 GLN 160 HE21 -0.03 0.58 -0.04 -0.04 6.97 7.43 1xyuA16 GLN 160 HE22 -0.02 -0.07 -0.06 -0.04 7.69 7.50 1xyuA16 VAL 161 H -0.13 0.27 0.13 -0.55 8.24 7.95 1xyuA16 VAL 161 HA -0.02 0.12 0.54 -0.75 4.13 4.01 1xyuA16 VAL 161 HB -0.01 -0.04 0.08 -0.04 2.12 2.10 1xyuA16 VAL 161 HG13 -0.05 0.03 -0.19 -0.04 0.97 0.72 1xyuA16 VAL 161 HG23 -0.13 0.02 -0.25 -0.04 0.95 0.55 1xyuA16 TYR 162 H 0.16 0.25 0.14 -0.55 8.29 8.29 1xyuA16 TYR 162 HA 0.20 0.30 0.81 -0.75 4.56 5.12 1xyuA16 TYR 162 HB2 0.04 -0.07 -0.04 -0.04 3.06 2.96 1xyuA16 TYR 162 HB3 0.09 -0.01 -0.06 -0.04 2.98 2.97 1xyuA16 TYR 162 HD2 0.08 0.00 -0.15 -0.04 7.15 7.04 1xyuA16 TYR 162 HE2 0.07 -0.02 -0.12 -0.04 6.85 6.73 1xyuA16 TYR 163 H 0.50 0.45 0.28 -0.55 8.29 8.98 1xyuA16 TYR 163 HA 0.21 0.12 0.64 -0.75 4.56 4.78 1xyuA16 TYR 163 HB2 -0.14 0.08 0.12 -0.04 3.06 3.08 1xyuA16 TYR 163 HB3 0.03 0.04 -0.10 -0.04 2.98 2.91 1xyuA16 TYR 163 HD2 0.08 0.02 -0.10 -0.04 7.15 7.11 1xyuA16 TYR 163 HE2 0.10 -0.03 -0.19 -0.04 6.85 6.68 1xyuA16 ARG 164 H -0.10 0.16 0.12 -0.55 8.46 8.09 1xyuA16 ARG 164 HA -0.37 0.13 0.73 -0.75 4.34 4.08 1xyuA16 ARG 164 HB2 -0.32 -0.07 0.07 -0.04 1.90 1.54 1xyuA16 ARG 164 HB3 -0.17 0.11 -0.10 -0.04 1.80 1.60 1xyuA16 ARG 164 HG2 -0.41 0.12 0.15 -0.04 1.67 1.50 1xyuA16 ARG 164 HG3 -1.34 -0.05 -0.02 -0.04 1.67 0.22 1xyuA16 ARG 164 HD2 -0.10 -0.05 -0.03 -0.04 3.22 3.00 1xyuA16 ARG 164 HD3 -0.25 0.06 -0.00 -0.04 3.22 2.99 1xyuA16 PRO 165 HA -0.27 0.09 0.24 -0.51 4.44 3.99 1xyuA16 PRO 165 HB2 -0.09 -0.07 0.06 -0.04 2.28 2.14 1xyuA16 PRO 165 HB3 -0.15 0.07 0.07 -0.04 2.02 1.97 1xyuA16 PRO 165 HG2 -0.06 -0.02 -0.02 -0.04 2.03 1.89 1xyuA16 PRO 165 HG3 -0.09 0.09 0.03 -0.04 2.03 2.02 1xyuA16 PRO 165 HD2 -0.18 0.15 0.16 -0.04 3.68 3.77 1xyuA16 PRO 165 HD3 -0.22 0.16 0.13 -0.04 3.65 3.68 1xyuA16 VAL 166 H -0.04 0.11 0.11 -0.55 8.24 7.88 1xyuA16 VAL 166 HA 0.09 0.09 0.33 -0.75 4.13 3.89 1xyuA16 VAL 166 HB -0.20 -0.04 0.12 -0.04 2.12 1.96 1xyuA16 VAL 166 HG13 -0.68 0.00 -0.07 -0.04 0.97 0.18 1xyuA16 VAL 166 HG23 -0.09 0.01 0.03 -0.04 0.95 0.85 1xyuA16 ASP 167 H -0.18 -0.00 -0.16 -0.55 8.40 7.50 1xyuA16 ASP 167 HA -0.02 0.06 0.21 -0.75 4.63 4.11 1xyuA16 ASP 167 HB2 -0.01 0.06 -0.41 -0.04 2.71 2.32 1xyuA16 ASP 167 HB3 -0.01 0.05 -0.14 -0.04 2.70 2.56 1xyuA16 HIS 168 H 0.04 0.14 0.10 -0.55 8.41 8.15 1xyuA16 HIS 168 HA 0.10 0.11 0.46 -0.75 4.63 4.54 1xyuA16 HIS 168 HB2 0.10 0.02 0.15 -0.04 3.26 3.49 1xyuA16 HIS 168 HB3 0.09 0.00 0.11 -0.04 3.20 3.36 1xyuA16 HIS 168 HD2 0.09 -0.01 0.04 -0.04 6.97 7.05 1xyuA16 HIS 168 HE1 -0.29 0.00 -0.05 -0.04 7.75 7.37 1xyuA16 TYR 169 H -0.14 0.32 -0.43 -0.55 8.29 7.48 1xyuA16 TYR 169 HA 0.02 0.15 0.81 -0.75 4.56 4.79 1xyuA16 TYR 169 HB2 0.05 -0.05 0.14 -0.04 3.06 3.15 1xyuA16 TYR 169 HB3 0.04 0.03 -0.25 -0.04 2.98 2.76 1xyuA16 TYR 169 HD2 -0.51 -0.13 -0.01 -0.04 7.15 6.46 1xyuA16 TYR 169 HE2 -0.19 -0.01 -0.11 -0.04 6.85 6.50 1xyuA16 SER 170 H -0.18 0.25 -0.06 -0.55 8.46 7.93 1xyuA16 SER 170 HA -1.08 0.12 0.23 -0.75 4.49 3.01 1xyuA16 SER 170 HB2 -0.16 -0.05 0.16 -0.04 3.95 3.86 1xyuA16 SER 170 HB3 -0.30 0.14 0.08 -0.04 3.93 3.80 1xyuA16 ASN 171 H -0.20 0.61 -0.16 -0.55 8.53 8.23 1xyuA16 ASN 171 HA -0.26 0.04 0.58 -0.75 4.76 4.37 1xyuA16 ASN 171 HB2 0.00 0.12 0.15 -0.04 2.88 3.11 1xyuA16 ASN 171 HB3 -0.06 -0.25 -0.10 -0.04 2.79 2.34 1xyuA16 ASN 171 HD21 0.03 -0.06 0.03 -0.04 7.03 6.99 1xyuA16 ASN 171 HD22 0.01 0.05 0.02 -0.04 7.74 7.77 1xyuA16 GLN 172 H -0.35 0.18 0.19 -0.55 8.47 7.94 1xyuA16 GLN 172 HA -0.55 0.15 0.31 -0.75 4.36 3.52 1xyuA16 GLN 172 HB2 -0.19 0.09 0.13 -0.04 2.15 2.14 1xyuA16 GLN 172 HB3 -0.10 -0.08 0.12 -0.04 2.02 1.91 1xyuA16 GLN 172 HG2 -0.02 0.02 -0.04 -0.04 2.40 2.33 1xyuA16 GLN 172 HG3 0.02 0.06 -0.01 -0.04 2.39 2.41 1xyuA16 GLN 172 HE21 0.00 -0.00 -0.06 -0.04 6.97 6.88 1xyuA16 GLN 172 HE22 -0.01 0.03 -0.03 -0.04 7.69 7.65 1xyuA16 ASN 173 H -0.07 0.11 -0.07 -0.55 8.53 7.95 1xyuA16 ASN 173 HA 0.03 0.08 0.32 -0.75 4.76 4.45 1xyuA16 ASN 173 HB2 -0.00 0.04 0.11 -0.04 2.88 2.99 1xyuA16 ASN 173 HB3 0.00 0.01 0.07 -0.04 2.79 2.83 1xyuA16 ASN 173 HD21 0.04 0.02 0.04 -0.04 7.03 7.09 1xyuA16 ASN 173 HD22 0.08 0.02 0.03 -0.04 7.74 7.83 1xyuA16 ASN 174 H 0.06 0.15 -0.23 -0.55 8.53 7.97 1xyuA16 ASN 174 HA 0.11 -0.02 0.40 -0.75 4.76 4.49 1xyuA16 ASN 174 HB2 0.31 0.21 0.14 -0.04 2.88 3.50 1xyuA16 ASN 174 HB3 0.35 0.03 0.07 -0.04 2.79 3.19 1xyuA16 ASN 174 HD21 0.15 0.02 0.05 -0.04 7.03 7.21 1xyuA16 ASN 174 HD22 0.09 0.01 0.03 -0.04 7.74 7.83 1xyuA16 PHE 175 H 0.32 0.43 -0.31 -0.55 8.34 8.23 1xyuA16 PHE 175 HA 0.06 0.04 0.29 -0.75 4.62 4.25 1xyuA16 PHE 175 HB2 -0.21 0.10 0.04 -0.04 3.15 3.04 1xyuA16 PHE 175 HB3 0.02 -0.03 0.07 -0.04 3.06 3.08 1xyuA16 PHE 175 HD2 -0.01 -0.06 -0.02 -0.04 7.28 7.14 1xyuA16 PHE 175 HE2 -0.64 -0.00 -0.28 -0.04 7.38 6.42 1xyuA16 PHE 175 HZ -0.59 0.22 -0.10 -0.04 7.32 6.81 1xyuA16 VAL 176 H 0.13 0.26 -0.69 -0.55 8.24 7.39 1xyuA16 VAL 176 HA 0.06 0.14 0.88 -0.75 4.13 4.46 1xyuA16 VAL 176 HB 0.07 0.01 0.13 -0.04 2.12 2.28 1xyuA16 VAL 176 HG13 0.03 -0.00 0.03 -0.04 0.97 0.98 1xyuA16 VAL 176 HG23 0.07 0.02 -0.22 -0.04 0.95 0.77 1xyuA16 HIS 177 H 0.17 0.72 0.27 -0.55 8.41 9.03 1xyuA16 HIS 177 HA 0.01 0.03 0.47 -0.75 4.63 4.39 1xyuA16 HIS 177 HB2 0.02 0.02 0.18 -0.04 3.26 3.44 1xyuA16 HIS 177 HB3 0.04 -0.01 0.22 -0.04 3.20 3.41 1xyuA16 HIS 177 HD2 0.02 0.02 -0.28 -0.04 6.97 6.69 1xyuA16 HIS 177 HE1 0.01 0.01 -0.01 -0.04 7.75 7.72 1xyuA16 ASP 178 H 0.21 0.37 0.13 -0.55 8.40 8.56 1xyuA16 ASP 178 HA 0.16 0.02 0.32 -0.75 4.63 4.39 1xyuA16 ASP 178 HB2 0.15 0.04 0.24 -0.04 2.71 3.09 1xyuA16 ASP 178 HB3 0.13 0.06 0.00 -0.04 2.70 2.85 1xyuA16 CYS 179 H 0.08 0.06 -1.05 -0.55 8.50 7.04 1xyuA16 CYS 179 HA 0.10 0.17 0.70 -0.75 4.58 4.80 1xyuA16 CYS 179 HB2 0.06 -0.01 -0.11 -0.04 2.97 2.86 1xyuA16 CYS 179 HB3 0.05 0.01 -0.11 -0.04 2.97 2.88 1xyuA16 VAL 180 H 0.01 0.80 0.15 -0.55 8.24 8.65 1xyuA16 VAL 180 HA -0.02 0.00 0.52 -0.75 4.13 3.87 1xyuA16 VAL 180 HB -0.06 0.08 0.22 -0.04 2.12 2.32 1xyuA16 VAL 180 HG13 -0.08 -0.02 -0.04 -0.04 0.97 0.79 1xyuA16 VAL 180 HG23 -0.03 0.00 -0.01 -0.04 0.95 0.87 1xyuA16 ASN 181 H -0.05 0.51 -0.09 -0.55 8.53 8.35 1xyuA16 ASN 181 HA -0.07 -0.01 0.25 -0.75 4.76 4.18 1xyuA16 ASN 181 HB2 -0.08 0.09 0.10 -0.04 2.88 2.95 1xyuA16 ASN 181 HB3 -0.01 0.07 0.00 -0.04 2.79 2.80 1xyuA16 ASN 181 HD21 0.02 0.01 -0.04 -0.04 7.03 6.98 1xyuA16 ASN 181 HD22 -0.01 -0.01 -0.04 -0.04 7.74 7.64 1xyuA16 ILE 182 H -0.02 0.25 -0.46 -0.55 8.25 7.47 1xyuA16 ILE 182 HA -0.13 0.02 0.47 -0.75 4.18 3.79 1xyuA16 ILE 182 HB -0.02 0.21 0.20 -0.04 1.89 2.23 1xyuA16 ILE 182 HG12 -0.10 0.02 0.06 -0.04 1.49 1.43 1xyuA16 ILE 182 HG13 -0.35 0.02 0.04 -0.04 1.21 0.89 1xyuA16 ILE 182 HG23 -0.23 -0.04 -0.16 -0.04 0.93 0.46 1xyuA16 ILE 182 HD13 -0.36 -0.02 -0.01 -0.04 0.88 0.44 1xyuA16 THR 183 H 0.02 0.71 -0.02 -0.55 8.28 8.45 1xyuA16 THR 183 HA 0.22 -0.00 0.42 -0.75 4.39 4.28 1xyuA16 THR 183 HB 0.02 0.05 0.24 -0.04 4.32 4.60 1xyuA16 THR 183 HG23 0.07 0.00 -0.02 -0.04 1.22 1.23 1xyuA16 VAL 184 H -0.03 0.81 0.03 -0.55 8.24 8.51 1xyuA16 VAL 184 HA -0.04 0.02 0.40 -0.75 4.13 3.76 1xyuA16 VAL 184 HB -0.07 0.11 0.08 -0.04 2.12 2.21 1xyuA16 VAL 184 HG13 -0.10 -0.02 -0.08 -0.04 0.97 0.73 1xyuA16 VAL 184 HG23 -0.10 -0.01 0.02 -0.04 0.95 0.82 1xyuA16 LYS 185 H -0.05 0.50 -0.22 -0.55 8.42 8.09 1xyuA16 LYS 185 HA -0.04 -0.03 0.37 -0.75 4.32 3.86 1xyuA16 LYS 185 HB2 -0.07 0.12 0.17 -0.04 1.87 2.06 1xyuA16 LYS 185 HB3 -0.10 0.13 0.16 -0.04 1.79 1.94 1xyuA16 LYS 185 HG2 -0.06 -0.10 0.04 -0.04 1.46 1.30 1xyuA16 LYS 185 HG3 -0.06 -0.01 0.03 -0.04 1.46 1.38 1xyuA16 LYS 185 HD2 -0.08 -0.01 -0.04 -0.04 1.69 1.51 1xyuA16 LYS 185 HD3 -0.12 0.04 -0.03 -0.04 1.68 1.53 1xyuA16 LYS 185 HE2 -0.17 -0.01 -0.09 -0.04 2.99 2.68 1xyuA16 LYS 185 HE3 -0.13 0.06 -0.38 -0.04 2.99 2.50 1xyuA16 GLN 186 H -0.07 0.63 -0.20 -0.55 8.47 8.29 1xyuA16 GLN 186 HA -0.11 -0.07 0.73 -0.75 4.36 4.15 1xyuA16 GLN 186 HB2 -0.08 0.17 0.18 -0.04 2.15 2.39 1xyuA16 GLN 186 HB3 -0.12 -0.05 -0.06 -0.04 2.02 1.75 1xyuA16 GLN 186 HG2 -0.43 0.12 0.03 -0.04 2.40 2.08 1xyuA16 GLN 186 HG3 -1.53 -0.02 -0.03 -0.04 2.39 0.76 1xyuA16 GLN 186 HE21 -0.23 0.07 -0.06 -0.04 6.97 6.71 1xyuA16 GLN 186 HE22 -0.16 -0.04 -0.00 -0.04 7.69 7.44 1xyuA16 HIS 187 H 0.12 0.72 -0.05 -0.55 8.41 8.65 1xyuA16 HIS 187 HA 0.09 0.01 0.26 -0.75 4.63 4.23 1xyuA16 HIS 187 HB2 0.03 0.06 0.07 -0.04 3.26 3.38 1xyuA16 HIS 187 HB3 -0.13 -0.00 0.07 -0.04 3.20 3.09 1xyuA16 HIS 187 HD2 -0.63 -0.05 -0.09 -0.04 6.97 6.15 1xyuA16 HIS 187 HE1 0.17 0.06 -0.06 -0.04 7.75 7.87 1xyuA16 THR 188 H -0.00 0.44 -0.35 -0.55 8.28 7.82 1xyuA16 THR 188 HA 0.16 0.10 0.70 -0.75 4.39 4.59 1xyuA16 THR 188 HB 0.05 -0.00 0.01 -0.04 4.32 4.33 1xyuA16 THR 188 HG23 -0.06 -0.00 -0.09 -0.04 1.22 1.02 1xyuA16 VAL 189 H -0.01 0.56 0.10 -0.55 8.24 8.34 1xyuA16 VAL 189 HA 0.00 0.00 0.23 -0.75 4.13 3.61 1xyuA16 VAL 189 HB -0.05 0.09 0.31 -0.04 2.12 2.43 1xyuA16 VAL 189 HG13 -0.03 -0.02 -0.07 -0.04 0.97 0.80 1xyuA16 VAL 189 HG23 -0.03 -0.01 0.10 -0.04 0.95 0.97 1xyuA16 THR 190 H -0.02 0.56 0.18 -0.55 8.28 8.45 1xyuA16 THR 190 HA -0.00 0.01 0.44 -0.75 4.39 4.09 1xyuA16 THR 190 HB -0.00 0.20 0.13 -0.04 4.32 4.61 1xyuA16 THR 190 HG23 0.06 -0.01 -0.01 -0.04 1.22 1.22 1xyuA16 THR 191 H 0.00 0.32 -0.64 -0.55 8.28 7.41 1xyuA16 THR 191 HA -0.01 0.08 0.74 -0.75 4.39 4.45 1xyuA16 THR 191 HB 0.07 0.19 0.02 -0.04 4.32 4.55 1xyuA16 THR 191 HG23 -0.05 -0.05 0.07 -0.04 1.22 1.16 1xyuA16 THR 192 H 0.02 0.46 -0.03 -0.55 8.28 8.18 1xyuA16 THR 192 HA 0.01 0.08 0.42 -0.75 4.39 4.14 1xyuA16 THR 192 HB 0.02 0.10 0.14 -0.04 4.32 4.55 1xyuA16 THR 192 HG23 0.00 -0.02 -0.06 -0.04 1.22 1.10 1xyuA16 THR 193 H 0.00 0.25 -0.33 -0.55 8.28 7.65 1xyuA16 THR 193 HA -0.00 0.03 0.41 -0.75 4.39 4.07 1xyuA16 THR 193 HB 0.01 0.13 0.02 -0.04 4.32 4.44 1xyuA16 THR 193 HG23 0.01 -0.01 -0.06 -0.04 1.22 1.11 1xyuA16 LYS 194 H -0.01 0.32 -0.40 -0.55 8.42 7.78 1xyuA16 LYS 194 HA -0.01 0.06 0.48 -0.75 4.32 4.10 1xyuA16 LYS 194 HB2 -0.02 0.12 0.17 -0.04 1.87 2.09 1xyuA16 LYS 194 HB3 -0.02 -0.05 0.14 -0.04 1.79 1.82 1xyuA16 LYS 194 HG2 0.00 -0.02 -0.02 -0.04 1.46 1.38 1xyuA16 LYS 194 HG3 0.00 0.05 0.11 -0.04 1.46 1.58 1xyuA16 LYS 194 HD2 0.02 -0.01 0.02 -0.04 1.69 1.68 1xyuA16 LYS 194 HD3 0.00 -0.00 0.04 -0.04 1.68 1.68 1xyuA16 LYS 194 HE2 -0.00 0.03 0.06 -0.04 2.99 3.03 1xyuA16 LYS 194 HE3 0.01 -0.02 0.01 -0.04 2.99 2.95 1xyuA16 GLY 195 H -0.02 0.27 -0.46 -0.55 8.43 7.67 1xyuA16 GLY 195 HA2 -0.02 0.09 0.31 -0.51 4.01 3.87 1xyuA16 GLY 195 HA3 -0.03 0.06 0.68 -0.51 4.01 4.21 1xyuA16 GLU 196 H -0.06 0.25 -0.07 -0.55 8.60 8.18 1xyuA16 GLU 196 HA -0.22 0.01 0.21 -0.75 4.29 3.54 1xyuA16 GLU 196 HB2 -0.08 0.09 -0.07 -0.04 2.09 2.00 1xyuA16 GLU 196 HB3 -0.51 -0.04 -0.04 -0.04 1.99 1.35 1xyuA16 GLU 196 HG2 -0.28 0.04 0.02 -0.04 2.34 2.07 1xyuA16 GLU 196 HG3 -0.39 -0.09 0.03 -0.04 2.34 1.85 1xyuA16 ASN 197 H -0.45 -0.09 0.20 -0.55 8.53 7.64 1xyuA16 ASN 197 HA 0.03 0.17 0.81 -0.75 4.76 5.03 1xyuA16 ASN 197 HB2 -0.05 0.16 -0.18 -0.04 2.88 2.78 1xyuA16 ASN 197 HB3 -0.09 -0.07 0.07 -0.04 2.79 2.67 1xyuA16 ASN 197 HD21 0.00 -0.06 0.01 -0.04 7.03 6.94 1xyuA16 ASN 197 HD22 -0.01 0.06 -0.01 -0.04 7.74 7.74 1xyuA16 PHE 198 H -0.49 -0.08 0.17 -0.55 8.34 7.39 1xyuA16 PHE 198 HA 0.07 0.02 0.31 -0.75 4.62 4.27 1xyuA16 PHE 198 HB2 0.06 0.20 -0.08 -0.04 3.15 3.29 1xyuA16 PHE 198 HB3 0.09 -0.15 0.17 -0.04 3.06 3.12 1xyuA16 PHE 198 HD2 0.11 -0.00 -0.22 -0.04 7.28 7.12 1xyuA16 PHE 198 HE2 0.15 0.12 -0.03 -0.04 7.38 7.58 1xyuA16 PHE 198 HZ -0.23 0.11 0.02 -0.04 7.32 7.18 1xyuA16 THR 199 H 0.28 0.19 0.26 -0.55 8.28 8.46 1xyuA16 THR 199 HA 0.09 0.26 0.34 -0.75 4.39 4.33 1xyuA16 THR 199 HB 0.05 -0.08 0.17 -0.04 4.32 4.41 1xyuA16 THR 199 HG23 0.06 0.06 -0.04 -0.04 1.22 1.26 1xyuA16 GLU 200 H 0.04 0.27 0.14 -0.55 8.60 8.50 1xyuA16 GLU 200 HA 0.03 0.12 0.42 -0.75 4.29 4.10 1xyuA16 GLU 200 HB2 -0.00 0.00 0.18 -0.04 2.09 2.23 1xyuA16 GLU 200 HB3 -0.00 0.04 -0.01 -0.04 1.99 1.98 1xyuA16 GLU 200 HG2 0.01 0.03 0.05 -0.04 2.34 2.39 1xyuA16 GLU 200 HG3 0.00 0.07 0.06 -0.04 2.34 2.42 1xyuA16 THR 201 H 0.01 0.14 -0.10 -0.55 8.28 7.78 1xyuA16 THR 201 HA 0.01 0.07 0.43 -0.75 4.39 4.15 1xyuA16 THR 201 HB -0.08 0.04 0.01 -0.04 4.32 4.25 1xyuA16 THR 201 HG23 -0.17 0.01 -0.06 -0.04 1.22 0.96 1xyuA16 ASP 202 H 0.15 0.09 -0.44 -0.55 8.40 7.65 1xyuA16 ASP 202 HA 0.39 0.10 0.32 -0.75 4.63 4.68 1xyuA16 ASP 202 HB2 0.34 -0.10 0.22 -0.04 2.71 3.12 1xyuA16 ASP 202 HB3 0.49 0.12 0.03 -0.04 2.70 3.30 1xyuA16 ILE 203 H 0.08 0.50 0.05 -0.55 8.25 8.34 1xyuA16 ILE 203 HA -0.13 0.08 0.41 -0.75 4.18 3.79 1xyuA16 ILE 203 HB -0.01 0.02 0.14 -0.04 1.89 1.99 1xyuA16 ILE 203 HG12 0.07 0.05 0.01 -0.04 1.49 1.58 1xyuA16 ILE 203 HG13 -0.00 0.03 -0.06 -0.04 1.21 1.13 1xyuA16 ILE 203 HG23 -0.07 0.00 -0.09 -0.04 0.93 0.73 1xyuA16 ILE 203 HD13 -0.26 0.01 -0.07 -0.04 0.88 0.52 1xyuA16 LYS 204 H -0.01 0.63 -0.13 -0.55 8.42 8.35 1xyuA16 LYS 204 HA -0.06 0.05 0.25 -0.75 4.32 3.80 1xyuA16 LYS 204 HB2 -0.03 0.03 0.15 -0.04 1.87 1.98 1xyuA16 LYS 204 HB3 -0.05 -0.03 0.01 -0.04 1.79 1.67 1xyuA16 LYS 204 HG2 -0.04 -0.01 0.02 -0.04 1.46 1.39 1xyuA16 LYS 204 HG3 -0.02 0.09 0.07 -0.04 1.46 1.56 1xyuA16 LYS 204 HD2 -0.01 -0.05 -0.05 -0.04 1.69 1.54 1xyuA16 LYS 204 HD3 -0.02 -0.00 -0.01 -0.04 1.68 1.60 1xyuA16 LYS 204 HE2 -0.02 0.02 -0.01 -0.04 2.99 2.94 1xyuA16 LYS 204 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.90 1xyuA16 ILE 205 H -0.06 0.52 -0.07 -0.55 8.25 8.09 1xyuA16 ILE 205 HA -0.14 -0.02 0.54 -0.75 4.18 3.81 1xyuA16 ILE 205 HB 0.07 0.17 0.13 -0.04 1.89 2.22 1xyuA16 ILE 205 HG12 -0.59 -0.07 0.05 -0.04 1.49 0.84 1xyuA16 ILE 205 HG13 -0.14 0.06 0.11 -0.04 1.21 1.20 1xyuA16 ILE 205 HG23 -0.01 -0.01 -0.09 -0.04 0.93 0.77 1xyuA16 ILE 205 HD13 0.07 -0.03 -0.03 -0.04 0.88 0.86 1xyuA16 MET 206 H -0.25 0.50 -0.24 -0.55 8.47 7.93 1xyuA16 MET 206 HA -0.59 0.03 0.50 -0.75 4.52 3.71 1xyuA16 MET 206 HB2 -0.52 0.01 0.10 -0.04 2.15 1.69 1xyuA16 MET 206 HB3 -0.26 0.10 0.23 -0.04 2.03 2.05 1xyuA16 MET 206 HG2 -0.22 -0.01 -0.24 -0.04 2.63 2.11 1xyuA16 MET 206 HG3 -0.31 -0.04 -0.05 -0.04 2.56 2.13 1xyuA16 MET 206 HE3 -0.36 -0.00 -0.06 -0.04 2.10 1.64 1xyuA16 GLU 207 H -0.15 0.63 -0.07 -0.55 8.60 8.47 1xyuA16 GLU 207 HA -0.11 -0.01 0.40 -0.75 4.29 3.82 1xyuA16 GLU 207 HB2 -0.08 0.18 0.23 -0.04 2.09 2.37 1xyuA16 GLU 207 HB3 -0.07 -0.05 0.03 -0.04 1.99 1.86 1xyuA16 GLU 207 HG2 -0.11 0.00 0.05 -0.04 2.34 2.24 1xyuA16 GLU 207 HG3 -0.08 -0.02 -0.05 -0.04 2.34 2.15 1xyuA16 ARG 208 H -0.07 0.45 -0.11 -0.55 8.46 8.17 1xyuA16 ARG 208 HA -0.05 -0.00 0.40 -0.75 4.34 3.93 1xyuA16 ARG 208 HB2 0.06 0.11 0.20 -0.04 1.90 2.22 1xyuA16 ARG 208 HB3 -0.03 -0.01 -0.01 -0.04 1.80 1.71 1xyuA16 ARG 208 HG2 -0.01 -0.01 0.05 -0.04 1.67 1.66 1xyuA16 ARG 208 HG3 0.16 -0.02 0.03 -0.04 1.67 1.80 1xyuA16 ARG 208 HD2 -0.19 -0.02 -0.03 -0.04 3.22 2.94 1xyuA16 ARG 208 HD3 -0.09 0.01 0.02 -0.04 3.22 3.11 1xyuA16 VAL 209 H -0.14 0.48 -0.20 -0.55 8.24 7.83 1xyuA16 VAL 209 HA -0.08 -0.03 0.48 -0.75 4.13 3.75 1xyuA16 VAL 209 HB -0.21 0.16 0.22 -0.04 2.12 2.26 1xyuA16 VAL 209 HG13 -0.02 0.01 -0.09 -0.04 0.97 0.83 1xyuA16 VAL 209 HG23 -0.09 -0.01 0.04 -0.04 0.95 0.85 1xyuA16 VAL 210 H -0.12 0.71 -0.01 -0.55 8.24 8.27 1xyuA16 VAL 210 HA -0.06 0.03 0.40 -0.75 4.13 3.74 1xyuA16 VAL 210 HB -0.09 0.07 0.18 -0.04 2.12 2.24 1xyuA16 VAL 210 HG13 -0.04 -0.03 0.01 -0.04 0.97 0.86 1xyuA16 VAL 210 HG23 -0.13 0.03 0.02 -0.04 0.95 0.83 1xyuA16 GLU 211 H -0.06 0.65 -0.19 -0.55 8.60 8.45 1xyuA16 GLU 211 HA -0.02 -0.03 0.42 -0.75 4.29 3.91 1xyuA16 GLU 211 HB2 -0.04 0.14 0.20 -0.04 2.09 2.35 1xyuA16 GLU 211 HB3 -0.03 0.04 0.14 -0.04 1.99 2.11 1xyuA16 GLU 211 HG2 -0.00 -0.04 0.00 -0.04 2.34 2.26 1xyuA16 GLU 211 HG3 -0.02 -0.03 0.02 -0.04 2.34 2.27 1xyuA16 GLN 212 H -0.03 0.48 -0.06 -0.55 8.47 8.31 1xyuA16 GLN 212 HA -0.00 -0.02 0.33 -0.75 4.36 3.91 1xyuA16 GLN 212 HB2 -0.02 0.11 0.14 -0.04 2.15 2.34 1xyuA16 GLN 212 HB3 -0.01 -0.01 0.06 -0.04 2.02 2.02 1xyuA16 GLN 212 HG2 -0.04 0.19 0.10 -0.04 2.40 2.62 1xyuA16 GLN 212 HG3 -0.02 0.01 -0.01 -0.04 2.39 2.33 1xyuA16 GLN 212 HE21 -0.00 0.05 0.01 -0.04 6.97 6.98 1xyuA16 GLN 212 HE22 0.01 -0.03 -0.02 -0.04 7.69 7.60 1xyuA16 MET 213 H -0.03 0.59 -0.13 -0.55 8.47 8.35 1xyuA16 MET 213 HA -0.03 0.04 0.48 -0.75 4.52 4.25 1xyuA16 MET 213 HB2 -0.05 0.02 0.03 -0.04 2.15 2.12 1xyuA16 MET 213 HB3 -0.05 -0.04 -0.10 -0.04 2.03 1.80 1xyuA16 MET 213 HG2 -0.01 -0.04 -0.05 -0.04 2.63 2.49 1xyuA16 MET 213 HG3 -0.02 0.11 -0.07 -0.04 2.56 2.54 1xyuA16 MET 213 HE3 -0.03 -0.04 -0.30 -0.04 2.10 1.69 1xyuA16 CYS 214 H -0.03 0.67 -0.17 -0.55 8.50 8.42 1xyuA16 CYS 214 HA -0.11 -0.05 0.40 -0.75 4.58 4.07 1xyuA16 CYS 214 HB2 0.00 0.14 0.32 -0.04 2.97 3.39 1xyuA16 CYS 214 HB3 0.03 0.27 0.26 -0.04 2.97 3.49 1xyuA16 ILE 215 H 0.02 0.50 -0.09 -0.55 8.25 8.12 1xyuA16 ILE 215 HA 0.13 -0.02 0.41 -0.75 4.18 3.95 1xyuA16 ILE 215 HB 0.03 0.21 0.15 -0.04 1.89 2.24 1xyuA16 ILE 215 HG12 0.05 -0.10 -0.00 -0.04 1.49 1.40 1xyuA16 ILE 215 HG13 0.03 0.19 0.08 -0.04 1.21 1.47 1xyuA16 ILE 215 HG23 0.07 -0.03 -0.05 -0.04 0.93 0.88 1xyuA16 ILE 215 HD13 0.02 -0.03 -0.07 -0.04 0.88 0.76 1xyuA16 THR 216 H -0.01 0.45 -0.30 -0.55 8.28 7.87 1xyuA16 THR 216 HA -0.01 -0.02 0.41 -0.75 4.39 4.02 1xyuA16 THR 216 HB -0.04 0.22 0.17 -0.04 4.32 4.63 1xyuA16 THR 216 HG23 -0.02 -0.02 -0.03 -0.04 1.22 1.10 1xyuA16 GLN 217 H -0.10 0.47 -0.21 -0.55 8.47 8.08 1xyuA16 GLN 217 HA -0.15 -0.01 0.39 -0.75 4.36 3.84 1xyuA16 GLN 217 HB2 -0.58 0.15 0.14 -0.04 2.15 1.82 1xyuA16 GLN 217 HB3 -1.61 -0.09 -0.03 -0.04 2.02 0.26 1xyuA16 GLN 217 HG2 -0.23 0.27 -0.04 -0.04 2.40 2.36 1xyuA16 GLN 217 HG3 -0.52 -0.10 -0.10 -0.04 2.39 1.63 1xyuA16 GLN 217 HE21 -0.12 -0.18 -0.09 -0.04 6.97 6.53 1xyuA16 GLN 217 HE22 -0.05 0.59 -0.13 -0.04 7.69 8.07 1xyuA16 TYR 218 H 0.13 0.64 0.00 -0.55 8.29 8.50 1xyuA16 TYR 218 HA 0.21 -0.02 0.50 -0.75 4.56 4.49 1xyuA16 TYR 218 HB2 0.15 0.01 0.08 -0.04 3.06 3.26 1xyuA16 TYR 218 HB3 0.01 0.19 0.16 -0.04 2.98 3.30 1xyuA16 TYR 218 HD2 -0.37 0.00 0.01 -0.04 7.15 6.75 1xyuA16 TYR 218 HE2 -0.23 -0.04 0.02 -0.04 6.85 6.56 1xyuA16 GLN 219 H -0.07 0.46 -0.36 -0.55 8.47 7.95 1xyuA16 GLN 219 HA -0.51 -0.02 0.33 -0.75 4.36 3.41 1xyuA16 GLN 219 HB2 -0.08 0.19 0.18 -0.04 2.15 2.41 1xyuA16 GLN 219 HB3 -0.10 -0.06 0.04 -0.04 2.02 1.86 1xyuA16 GLN 219 HG2 -0.26 -0.08 0.01 -0.04 2.40 2.03 1xyuA16 GLN 219 HG3 -0.04 0.21 0.06 -0.04 2.39 2.58 1xyuA16 GLN 219 HE21 0.04 -0.02 -0.03 -0.04 6.97 6.93 1xyuA16 GLN 219 HE22 0.00 -0.02 -0.03 -0.04 7.69 7.60 1xyuA16 ARG 220 H -0.05 0.60 -0.04 -0.55 8.46 8.42 1xyuA16 ARG 220 HA -0.02 0.02 0.55 -0.75 4.34 4.13 1xyuA16 ARG 220 HB2 0.02 0.11 0.22 -0.04 1.90 2.22 1xyuA16 ARG 220 HB3 0.05 -0.07 0.01 -0.04 1.80 1.75 1xyuA16 ARG 220 HG2 0.01 -0.05 0.05 -0.04 1.67 1.63 1xyuA16 ARG 220 HG3 -0.01 -0.03 0.07 -0.04 1.67 1.65 1xyuA16 ARG 220 HD2 -0.03 0.23 -0.17 -0.04 3.22 3.20 1xyuA16 ARG 220 HD3 -0.02 -0.01 -0.06 -0.04 3.22 3.09 1xyuA16 GLU 221 H 0.10 0.63 -0.03 -0.55 8.60 8.74 1xyuA16 GLU 221 HA 0.04 0.01 0.50 -0.75 4.29 4.08 1xyuA16 GLU 221 HB2 0.16 0.21 0.21 -0.04 2.09 2.62 1xyuA16 GLU 221 HB3 -0.01 -0.12 0.06 -0.04 1.99 1.88 1xyuA16 GLU 221 HG2 0.24 0.07 0.03 -0.04 2.34 2.64 1xyuA16 GLU 221 HG3 0.12 -0.06 0.04 -0.04 2.34 2.40 1xyuA16 SER 222 H -0.17 0.57 -0.15 -0.55 8.46 8.17 1xyuA16 SER 222 HA 0.03 -0.02 0.41 -0.75 4.49 4.16 1xyuA16 SER 222 HB2 -0.50 0.08 0.12 -0.04 3.95 3.61 1xyuA16 SER 222 HB3 -0.21 0.09 0.13 -0.04 3.93 3.90 1xyuA16 GLN 223 H -0.03 0.54 -0.26 -0.55 8.47 8.16 1xyuA16 GLN 223 HA -0.49 -0.04 0.46 -0.75 4.36 3.54 1xyuA16 GLN 223 HB2 -0.04 -0.07 0.13 -0.04 2.15 2.13 1xyuA16 GLN 223 HB3 -0.04 0.17 0.30 -0.04 2.02 2.41 1xyuA16 GLN 223 HG2 -0.08 0.07 0.07 -0.04 2.40 2.42 1xyuA16 GLN 223 HG3 -0.20 -0.06 -0.15 -0.04 2.39 1.94 1xyuA16 GLN 223 HE21 -0.08 -0.00 0.01 -0.04 6.97 6.86 1xyuA16 GLN 223 HE22 -0.03 -0.02 0.01 -0.04 7.69 7.61 1xyuA16 ALA 224 H -0.06 0.46 -0.05 -0.55 8.40 8.20 1xyuA16 ALA 224 HA -0.11 0.02 0.41 -0.75 4.34 3.91 1xyuA16 ALA 224 HB3 -0.00 0.01 0.14 -0.04 1.41 1.51 1xyuA16 TYR 225 H 0.10 0.48 -0.19 -0.55 8.29 8.13 1xyuA16 TYR 225 HA -0.02 0.01 0.34 -0.75 4.56 4.14 1xyuA16 TYR 225 HB2 -0.01 0.06 0.11 -0.04 3.06 3.18 1xyuA16 TYR 225 HB3 0.01 0.04 0.13 -0.04 2.98 3.12 1xyuA16 TYR 225 HD2 0.01 0.01 -0.03 -0.04 7.15 7.10 1xyuA16 TYR 225 HE2 0.02 -0.02 -0.03 -0.04 6.85 6.78 1xyuA16 TYR 226 H 0.12 0.64 -0.03 -0.55 8.29 8.47 1xyuA16 TYR 226 HA -0.03 0.03 0.47 -0.75 4.56 4.28 1xyuA16 TYR 226 HB2 -0.01 -0.09 0.05 -0.04 3.06 2.98 1xyuA16 TYR 226 HB3 0.02 0.05 0.11 -0.04 2.98 3.12 1xyuA16 TYR 226 HD2 -0.03 0.00 -0.39 -0.04 7.15 6.69 1xyuA16 TYR 226 HE2 -0.03 -0.07 -0.05 -0.04 6.85 6.66 1xyuA16 GLN 227 H -0.45 0.50 -0.13 -0.55 8.47 7.85 1xyuA16 GLN 227 HA -0.44 -0.09 0.36 -0.75 4.36 3.44 1xyuA16 GLN 227 HB2 -0.12 0.21 0.02 -0.04 2.15 2.22 1xyuA16 GLN 227 HB3 -0.09 -0.08 0.11 -0.04 2.02 1.92 1xyuA16 GLN 227 HG2 -0.28 0.16 0.09 -0.04 2.40 2.33 1xyuA16 GLN 227 HG3 -0.11 -0.01 0.11 -0.04 2.39 2.33 1xyuA16 GLN 227 HE21 -0.20 0.03 0.07 -0.04 6.97 6.83 1xyuA16 GLN 227 HE22 -0.08 -0.03 0.04 -0.04 7.69 7.58 1xyuA16 ARG 228 H 0.14 0.05 -0.07 -0.55 8.46 8.02 1xyuA16 ARG 228 HA 0.07 0.19 0.78 -0.75 4.34 4.63 1xyuA16 ARG 228 HB2 0.19 0.10 0.02 -0.04 1.90 2.17 1xyuA16 ARG 228 HB3 0.31 -0.05 -0.07 -0.04 1.80 1.95 1xyuA16 ARG 228 HG2 0.05 -0.04 -0.07 -0.04 1.67 1.57 1xyuA16 ARG 228 HG3 0.07 -0.10 -0.30 -0.04 1.67 1.30 1xyuA16 ARG 228 HD2 0.04 0.09 0.15 -0.04 3.22 3.45 1xyuA16 ARG 228 HD3 0.03 0.01 0.03 -0.04 3.22 3.25 1xyuA16 GLY 229 H 0.03 0.12 -0.11 -0.55 8.43 7.91 1xyuA16 GLY 229 HA2 -0.00 0.05 0.33 -0.51 4.01 3.88 1xyuA16 GLY 229 HA3 0.02 0.12 0.70 -0.51 4.01 4.34 1xyuA16 ALA 230 H 0.04 0.20 -0.13 -0.55 8.40 7.96 1xyuA16 ALA 230 HA 0.05 -0.04 0.31 -0.75 4.34 3.91 1xyuA16 ALA 230 HB3 0.06 0.03 0.11 -0.04 1.41 1.57 1xyuA16 SER 231 H 0.02 0.08 0.02 -0.55 8.46 8.03 1xyuA16 SER 231 HA 0.01 0.14 0.18 -0.75 4.49 4.06 1xyuA16 SER 231 HB2 0.01 0.01 0.07 -0.04 3.95 4.00 1xyuA16 SER 231 HB3 0.01 0.17 0.06 -0.04 3.93 4.13