============================================================================= 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 4 0.840 43.429 7.939 19.999 -99.200 -91.000 HIS 16 0.900 16.517 15.590 10.412 -99.200 -91.000 PHE 17 1.000 23.649 14.689 7.626 -99.200 -91.000 TYR 21 0.840 24.084 19.553 -2.053 -99.200 -91.000 TYR 25 0.840 27.909 15.180 -1.417 -99.200 -91.000 TYR 26 0.840 23.817 9.850 5.620 -99.200 -91.000 HIS 31 0.900 27.393 1.671 0.788 -99.200 -91.000 TYR 33 0.840 29.844 10.313 4.082 -99.200 -91.000 TYR 38 0.840 40.594 3.974 14.080 -99.200 -91.000 TYR 39 0.840 36.750 3.346 22.032 -99.200 -91.000 TYR 45 0.840 38.510 10.439 26.715 -99.200 -91.000 PHE 51 1.000 34.540 7.856 24.312 -99.200 -91.000 HIS 53 0.900 36.810 18.417 20.877 -99.200 -91.000 HIS 63 0.900 36.696 7.451 6.340 -99.200 -91.000 PHE 74 1.000 36.409 11.778 2.773 -99.200 -91.000 TYR 94 0.840 30.758 8.555 27.925 -99.200 -91.000 TYR 101 0.840 35.907 3.153 34.046 -99.200 -91.000 TYR 102 0.840 31.611 5.499 35.720 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uw3A1 LEU 125 HA 0.08 -0.10 0.15 -0.75 4.35 3.72 1uw3A1 LEU 125 HB2 -0.22 -0.01 0.05 -0.04 1.64 1.42 1uw3A1 LEU 125 HB3 -0.10 0.02 0.15 -0.04 1.64 1.67 1uw3A1 LEU 125 HG -0.11 0.01 -0.11 -0.04 1.64 1.39 1uw3A1 LEU 125 HD13 -0.82 -0.01 -0.04 -0.04 0.93 0.02 1uw3A1 LEU 125 HD23 -0.18 0.01 -0.01 -0.04 0.89 0.67 1uw3A1 GLY 126 H 0.20 -0.11 0.17 -0.55 8.43 8.15 1uw3A1 GLY 126 HA2 0.04 0.13 0.54 -0.51 4.01 4.20 1uw3A1 GLY 126 HA3 0.04 0.08 0.26 -0.51 4.01 3.88 1uw3A1 GLY 127 H 0.07 0.17 0.12 -0.55 8.43 8.24 1uw3A1 GLY 127 HA2 -0.06 0.23 0.69 -0.51 4.01 4.37 1uw3A1 GLY 127 HA3 -0.11 0.03 0.41 -0.51 4.01 3.83 1uw3A1 TYR 128 H 0.10 0.09 -0.30 -0.55 8.29 7.62 1uw3A1 TYR 128 HA -0.03 0.21 0.93 -0.75 4.56 4.91 1uw3A1 TYR 128 HB2 -0.02 -0.12 -0.00 -0.04 3.06 2.88 1uw3A1 TYR 128 HB3 0.05 0.12 -0.11 -0.04 2.98 2.99 1uw3A1 TYR 128 HD2 0.00 -0.10 -0.19 -0.04 7.15 6.82 1uw3A1 TYR 128 HE2 0.02 -0.02 -0.10 -0.04 6.85 6.71 1uw3A1 MET 129 H -0.16 0.64 0.33 -0.55 8.47 8.73 1uw3A1 MET 129 HA -0.07 0.13 0.76 -0.75 4.52 4.59 1uw3A1 MET 129 HB2 -1.03 0.07 0.04 -0.04 2.15 1.20 1uw3A1 MET 129 HB3 -0.36 -0.01 -0.04 -0.04 2.03 1.58 1uw3A1 MET 129 HG2 -0.11 0.03 -0.08 -0.04 2.63 2.43 1uw3A1 MET 129 HG3 -0.18 -0.01 -0.00 -0.04 2.56 2.32 1uw3A1 MET 129 HE3 0.12 -0.01 -0.05 -0.04 2.10 2.12 1uw3A1 LEU 130 H -0.04 0.22 0.08 -0.55 8.37 8.07 1uw3A1 LEU 130 HA -0.20 0.22 0.92 -0.75 4.35 4.53 1uw3A1 LEU 130 HB2 0.10 -0.00 -0.04 -0.04 1.64 1.65 1uw3A1 LEU 130 HB3 0.01 -0.05 0.16 -0.04 1.64 1.71 1uw3A1 LEU 130 HG -0.08 0.02 -0.13 -0.04 1.64 1.42 1uw3A1 LEU 130 HD13 -0.62 0.03 -0.16 -0.04 0.93 0.14 1uw3A1 LEU 130 HD23 0.08 -0.02 -0.06 -0.04 0.89 0.85 1uw3A1 GLY 131 H 0.10 0.45 0.09 -0.55 8.43 8.53 1uw3A1 GLY 131 HA2 0.21 0.01 0.46 -0.51 4.01 4.18 1uw3A1 GLY 131 HA3 0.29 -0.01 0.29 -0.51 4.01 4.07 1uw3A1 SER 132 H 0.07 0.03 0.11 -0.55 8.46 8.13 1uw3A1 SER 132 HA 0.02 0.06 0.26 -0.75 4.49 4.07 1uw3A1 SER 132 HB2 0.03 -0.05 0.06 -0.04 3.95 3.94 1uw3A1 SER 132 HB3 0.02 0.16 0.09 -0.04 3.93 4.15 1uw3A1 ALA 133 H 0.01 0.06 0.15 -0.55 8.40 8.06 1uw3A1 ALA 133 HA 0.00 0.25 0.66 -0.75 4.34 4.50 1uw3A1 ALA 133 HB3 0.01 -0.01 0.07 -0.04 1.41 1.44 1uw3A1 MET 134 H 0.01 0.47 0.24 -0.55 8.47 8.64 1uw3A1 MET 134 HA 0.01 0.13 0.90 -0.75 4.52 4.80 1uw3A1 MET 134 HB2 0.02 0.05 -0.08 -0.04 2.15 2.10 1uw3A1 MET 134 HB3 0.01 -0.07 0.06 -0.04 2.03 1.99 1uw3A1 MET 134 HG2 0.02 0.25 -0.48 -0.04 2.63 2.38 1uw3A1 MET 134 HG3 0.01 -0.05 -0.10 -0.04 2.56 2.38 1uw3A1 MET 134 HE3 0.03 -0.01 -0.02 -0.04 2.10 2.05 1uw3A1 SER 135 H 0.02 0.08 0.10 -0.55 8.46 8.11 1uw3A1 SER 135 HA 0.03 0.02 0.49 -0.75 4.49 4.27 1uw3A1 SER 135 HB2 0.01 -0.03 0.13 -0.04 3.95 4.03 1uw3A1 SER 135 HB3 0.02 -0.01 0.06 -0.04 3.93 3.95 1uw3A1 ARG 136 H 0.04 0.08 0.20 -0.55 8.46 8.23 1uw3A1 ARG 136 HA 0.04 0.14 0.61 -0.75 4.34 4.38 1uw3A1 ARG 136 HB2 0.10 0.13 -0.00 -0.04 1.90 2.09 1uw3A1 ARG 136 HB3 0.07 0.07 0.10 -0.04 1.80 2.01 1uw3A1 ARG 136 HG2 0.07 0.04 0.10 -0.04 1.67 1.85 1uw3A1 ARG 136 HG3 0.06 -0.13 0.17 -0.04 1.67 1.73 1uw3A1 ARG 136 HD2 0.08 -0.07 -0.02 -0.04 3.22 3.16 1uw3A1 ARG 136 HD3 0.11 0.04 -0.11 -0.04 3.22 3.23 1uw3A1 PRO 137 HA 0.04 0.06 0.58 -0.51 4.44 4.61 1uw3A1 PRO 137 HB2 0.01 -0.01 -0.20 -0.04 2.28 2.03 1uw3A1 PRO 137 HB3 0.01 0.02 0.04 -0.04 2.02 2.05 1uw3A1 PRO 137 HG2 0.01 -0.00 0.06 -0.04 2.03 2.05 1uw3A1 PRO 137 HG3 -0.00 0.02 0.01 -0.04 2.03 2.02 1uw3A1 PRO 137 HD2 0.03 0.11 0.23 -0.04 3.68 4.02 1uw3A1 PRO 137 HD3 0.02 0.21 0.13 -0.04 3.65 3.97 1uw3A1 LEU 138 H 0.06 0.13 0.05 -0.55 8.37 8.07 1uw3A1 LEU 138 HA 0.23 0.14 0.73 -0.75 4.35 4.70 1uw3A1 LEU 138 HB2 0.08 0.03 0.09 -0.04 1.64 1.80 1uw3A1 LEU 138 HB3 0.08 -0.05 0.17 -0.04 1.64 1.80 1uw3A1 LEU 138 HG 0.17 0.06 -0.09 -0.04 1.64 1.74 1uw3A1 LEU 138 HD13 0.12 0.00 -0.01 -0.04 0.93 1.00 1uw3A1 LEU 138 HD23 0.06 -0.02 0.01 -0.04 0.89 0.90 1uw3A1 ILE 139 H 0.14 0.27 -0.12 -0.55 8.25 7.98 1uw3A1 ILE 139 HA -0.10 -0.02 0.22 -0.75 4.18 3.53 1uw3A1 ILE 139 HB -0.48 -0.03 -0.05 -0.04 1.89 1.29 1uw3A1 ILE 139 HG12 -0.04 0.13 0.04 -0.04 1.49 1.59 1uw3A1 ILE 139 HG13 -0.20 -0.01 -0.05 -0.04 1.21 0.92 1uw3A1 ILE 139 HG23 -0.66 -0.00 -0.20 -0.04 0.93 0.03 1uw3A1 ILE 139 HD13 -0.08 -0.01 -0.02 -0.04 0.88 0.72 1uw3A1 HIS 140 H -0.11 0.09 0.11 -0.55 8.41 7.96 1uw3A1 HIS 140 HA -0.05 0.21 0.84 -0.75 4.63 4.88 1uw3A1 HIS 140 HB2 -0.06 0.06 0.06 -0.04 3.26 3.28 1uw3A1 HIS 140 HB3 -0.13 -0.05 0.13 -0.04 3.20 3.11 1uw3A1 HIS 140 HD2 0.02 0.04 -0.04 -0.04 6.97 6.95 1uw3A1 HIS 140 HE1 -0.00 -0.04 -0.11 -0.04 7.75 7.55 1uw3A1 PHE 141 H -0.09 0.26 0.04 -0.55 8.34 8.00 1uw3A1 PHE 141 HA -0.26 0.15 0.79 -0.75 4.62 4.54 1uw3A1 PHE 141 HB2 -0.11 -0.01 -0.04 -0.04 3.15 2.95 1uw3A1 PHE 141 HB3 -0.13 -0.11 -0.06 -0.04 3.06 2.72 1uw3A1 PHE 141 HD2 -0.14 -0.01 -0.12 -0.04 7.28 6.96 1uw3A1 PHE 141 HE2 -0.81 0.06 -0.12 -0.04 7.38 6.47 1uw3A1 PHE 141 HZ -0.52 0.12 -0.00 -0.04 7.32 6.88 1uw3A1 GLY 142 H -0.16 0.18 0.02 -0.55 8.43 7.92 1uw3A1 GLY 142 HA2 -0.10 0.11 0.37 -0.51 4.01 3.89 1uw3A1 GLY 142 HA3 -0.02 0.04 0.29 -0.51 4.01 3.81 1uw3A1 ASN 143 H 0.03 0.05 -0.15 -0.55 8.53 7.92 1uw3A1 ASN 143 HA 0.04 0.09 0.45 -0.75 4.76 4.59 1uw3A1 ASN 143 HB2 0.04 0.09 0.09 -0.04 2.88 3.06 1uw3A1 ASN 143 HB3 0.05 -0.03 0.12 -0.04 2.79 2.90 1uw3A1 ASN 143 HD21 0.02 0.04 0.01 -0.04 7.03 7.06 1uw3A1 ASN 143 HD22 0.02 0.07 0.02 -0.04 7.74 7.81 1uw3A1 ASP 144 H 0.05 0.24 0.27 -0.55 8.40 8.41 1uw3A1 ASP 144 HA 0.05 0.17 0.32 -0.75 4.63 4.41 1uw3A1 ASP 144 HB2 0.07 -0.04 0.09 -0.04 2.71 2.79 1uw3A1 ASP 144 HB3 0.06 0.03 0.04 -0.04 2.70 2.79 1uw3A1 TYR 145 H 0.16 0.09 -0.17 -0.55 8.29 7.82 1uw3A1 TYR 145 HA 0.02 0.14 0.53 -0.75 4.56 4.49 1uw3A1 TYR 145 HB2 -0.01 0.05 0.07 -0.04 3.06 3.13 1uw3A1 TYR 145 HB3 -0.03 -0.06 -0.01 -0.04 2.98 2.84 1uw3A1 TYR 145 HD2 -0.05 0.00 -0.12 -0.04 7.15 6.94 1uw3A1 TYR 145 HE2 -0.14 0.00 -0.04 -0.04 6.85 6.64 1uw3A1 GLU 146 H 0.08 0.06 -0.26 -0.55 8.60 7.93 1uw3A1 GLU 146 HA -0.20 0.04 0.51 -0.75 4.29 3.89 1uw3A1 GLU 146 HB2 -0.02 0.13 0.10 -0.04 2.09 2.25 1uw3A1 GLU 146 HB3 -0.45 0.05 -0.13 -0.04 1.99 1.41 1uw3A1 GLU 146 HG2 -0.18 0.04 0.01 -0.04 2.34 2.16 1uw3A1 GLU 146 HG3 0.02 -0.07 -0.00 -0.04 2.34 2.25 1uw3A1 ASP 147 H 0.00 0.55 -0.13 -0.55 8.40 8.27 1uw3A1 ASP 147 HA 0.18 0.05 0.46 -0.75 4.63 4.56 1uw3A1 ASP 147 HB2 0.10 0.13 0.07 -0.04 2.71 2.97 1uw3A1 ASP 147 HB3 0.06 0.09 0.17 -0.04 2.70 2.98 1uw3A1 CYS 148 H -0.02 0.57 -0.10 -0.55 8.50 8.41 1uw3A1 CYS 148 HA -0.03 0.03 0.35 -0.75 4.58 4.19 1uw3A1 CYS 148 HB2 -0.02 0.11 0.18 -0.04 2.97 3.20 1uw3A1 CYS 148 HB3 -0.15 0.07 0.18 -0.04 2.97 3.03 1uw3A1 TYR 149 H -0.16 0.60 -0.09 -0.55 8.29 8.09 1uw3A1 TYR 149 HA -0.17 0.03 0.47 -0.75 4.56 4.14 1uw3A1 TYR 149 HB2 -0.65 0.12 0.15 -0.04 3.06 2.63 1uw3A1 TYR 149 HB3 -0.26 0.06 0.04 -0.04 2.98 2.78 1uw3A1 TYR 149 HD2 -0.12 0.05 -0.15 -0.04 7.15 6.89 1uw3A1 TYR 149 HE2 0.10 -0.01 -0.03 -0.04 6.85 6.87 1uw3A1 TYR 150 H 0.06 0.58 -0.28 -0.55 8.29 8.10 1uw3A1 TYR 150 HA 0.07 -0.01 0.40 -0.75 4.56 4.26 1uw3A1 TYR 150 HB2 -0.44 -0.06 0.08 -0.04 3.06 2.59 1uw3A1 TYR 150 HB3 -0.12 0.22 0.23 -0.04 2.98 3.27 1uw3A1 TYR 150 HD2 0.08 -0.01 -0.01 -0.04 7.15 7.17 1uw3A1 TYR 150 HE2 0.13 0.05 -0.02 -0.04 6.85 6.97 1uw3A1 ARG 151 H -0.04 0.51 -0.15 -0.55 8.46 8.23 1uw3A1 ARG 151 HA -0.42 0.02 0.32 -0.75 4.34 3.51 1uw3A1 ARG 151 HB2 -0.08 0.05 0.19 -0.04 1.90 2.03 1uw3A1 ARG 151 HB3 -0.12 -0.04 0.04 -0.04 1.80 1.64 1uw3A1 ARG 151 HG2 -0.17 -0.02 0.02 -0.04 1.67 1.45 1uw3A1 ARG 151 HG3 0.01 0.17 0.04 -0.04 1.67 1.84 1uw3A1 ARG 151 HD2 0.01 -0.04 -0.06 -0.04 3.22 3.08 1uw3A1 ARG 151 HD3 -0.03 -0.01 -0.01 -0.04 3.22 3.13 1uw3A1 GLU 152 H -0.13 0.61 -0.02 -0.55 8.60 8.51 1uw3A1 GLU 152 HA -0.14 0.01 0.40 -0.75 4.29 3.81 1uw3A1 GLU 152 HB2 -0.12 -0.03 0.12 -0.04 2.09 2.01 1uw3A1 GLU 152 HB3 -0.22 0.06 0.16 -0.04 1.99 1.95 1uw3A1 GLU 152 HG2 -0.19 -0.06 -0.04 -0.04 2.34 2.01 1uw3A1 GLU 152 HG3 -0.18 0.02 -0.24 -0.04 2.34 1.90 1uw3A1 ASN 153 H -0.16 0.39 -0.45 -0.55 8.53 7.76 1uw3A1 ASN 153 HA -0.18 0.17 0.90 -0.75 4.76 4.90 1uw3A1 ASN 153 HB2 -0.17 0.11 0.07 -0.04 2.88 2.84 1uw3A1 ASN 153 HB3 -0.22 -0.08 0.19 -0.04 2.79 2.64 1uw3A1 ASN 153 HD21 -0.87 -0.08 -0.03 -0.04 7.03 6.01 1uw3A1 ASN 153 HD22 -1.14 0.23 0.05 -0.04 7.74 6.85 1uw3A1 MET 154 H -0.21 0.36 -0.20 -0.55 8.47 7.87 1uw3A1 MET 154 HA 0.22 0.03 0.31 -0.75 4.52 4.33 1uw3A1 MET 154 HB2 -0.33 0.19 0.22 -0.04 2.15 2.18 1uw3A1 MET 154 HB3 -0.31 -0.06 0.03 -0.04 2.03 1.65 1uw3A1 MET 154 HG2 0.02 -0.01 -0.03 -0.04 2.63 2.58 1uw3A1 MET 154 HG3 -0.48 -0.03 0.03 -0.04 2.56 2.04 1uw3A1 MET 154 HE3 -0.07 -0.00 -0.03 -0.04 2.10 1.95 1uw3A1 HIS 155 H -0.19 0.07 -0.38 -0.55 8.41 7.36 1uw3A1 HIS 155 HA 0.00 0.13 0.36 -0.75 4.63 4.37 1uw3A1 HIS 155 HB2 -0.04 -0.01 -0.00 -0.04 3.26 3.16 1uw3A1 HIS 155 HB3 -0.01 0.01 0.08 -0.04 3.20 3.24 1uw3A1 HIS 155 HD2 -0.03 -0.00 -0.00 -0.04 6.97 6.89 1uw3A1 HIS 155 HE1 -0.01 -0.01 -0.02 -0.04 7.75 7.66 1uw3A1 ARG 156 H -0.21 0.43 -0.19 -0.55 8.46 7.94 1uw3A1 ARG 156 HA 0.03 0.07 0.65 -0.75 4.34 4.34 1uw3A1 ARG 156 HB2 -0.74 0.09 0.06 -0.04 1.90 1.27 1uw3A1 ARG 156 HB3 0.03 -0.08 0.07 -0.04 1.80 1.78 1uw3A1 ARG 156 HG2 -0.03 -0.01 0.03 -0.04 1.67 1.62 1uw3A1 ARG 156 HG3 -0.13 -0.01 0.07 -0.04 1.67 1.55 1uw3A1 ARG 156 HD2 -0.06 -0.03 0.05 -0.04 3.22 3.13 1uw3A1 ARG 156 HD3 -0.13 -0.01 0.08 -0.04 3.22 3.13 1uw3A1 TYR 157 H -0.14 0.33 -0.23 -0.55 8.29 7.70 1uw3A1 TYR 157 HA -0.09 0.07 0.66 -0.75 4.56 4.44 1uw3A1 TYR 157 HB2 0.09 0.12 0.06 -0.04 3.06 3.29 1uw3A1 TYR 157 HB3 -0.03 -0.06 0.06 -0.04 2.98 2.91 1uw3A1 TYR 157 HD2 0.03 0.11 0.01 -0.04 7.15 7.25 1uw3A1 TYR 157 HE2 0.05 -0.02 -0.09 -0.04 6.85 6.74 1uw3A1 PRO 158 HA -0.12 0.04 0.17 -0.51 4.44 4.01 1uw3A1 PRO 158 HB2 -0.08 0.01 -0.09 -0.04 2.28 2.08 1uw3A1 PRO 158 HB3 -0.12 0.07 0.13 -0.04 2.02 2.07 1uw3A1 PRO 158 HG2 -0.16 -0.02 0.02 -0.04 2.03 1.83 1uw3A1 PRO 158 HG3 -0.74 0.05 0.11 -0.04 2.03 1.41 1uw3A1 PRO 158 HD2 -0.07 0.04 0.12 -0.04 3.68 3.74 1uw3A1 PRO 158 HD3 -0.30 0.10 0.25 -0.04 3.65 3.66 1uw3A1 ASN 159 H 0.02 0.04 0.19 -0.55 8.53 8.23 1uw3A1 ASN 159 HA 0.03 0.22 0.85 -0.75 4.76 5.11 1uw3A1 ASN 159 HB2 0.02 -0.04 0.07 -0.04 2.88 2.89 1uw3A1 ASN 159 HB3 0.02 -0.07 0.03 -0.04 2.79 2.73 1uw3A1 ASN 159 HD21 0.05 0.00 0.00 -0.04 7.03 7.04 1uw3A1 ASN 159 HD22 0.04 -0.01 0.08 -0.04 7.74 7.81 1uw3A1 GLN 160 H -0.02 0.09 0.17 -0.55 8.47 8.17 1uw3A1 GLN 160 HA -0.02 0.24 0.67 -0.75 4.36 4.50 1uw3A1 GLN 160 HB2 -0.14 0.17 -0.12 -0.04 2.15 2.02 1uw3A1 GLN 160 HB3 -0.04 0.02 -0.19 -0.04 2.02 1.77 1uw3A1 GLN 160 HG2 -0.02 -0.18 -0.00 -0.04 2.40 2.16 1uw3A1 GLN 160 HG3 -0.12 -0.00 -0.08 -0.04 2.39 2.15 1uw3A1 GLN 160 HE21 0.02 0.00 -0.04 -0.04 6.97 6.91 1uw3A1 GLN 160 HE22 0.03 -0.03 -0.03 -0.04 7.69 7.61 1uw3A1 VAL 161 H -0.03 0.21 0.03 -0.55 8.24 7.90 1uw3A1 VAL 161 HA -0.04 0.18 0.92 -0.75 4.13 4.43 1uw3A1 VAL 161 HB 0.07 0.09 0.02 -0.04 2.12 2.25 1uw3A1 VAL 161 HG13 0.01 0.00 -0.25 -0.04 0.97 0.70 1uw3A1 VAL 161 HG23 0.13 -0.01 -0.19 -0.04 0.95 0.83 1uw3A1 TYR 162 H 0.17 0.16 0.18 -0.55 8.29 8.25 1uw3A1 TYR 162 HA 0.07 0.36 1.06 -0.75 4.56 5.30 1uw3A1 TYR 162 HB2 -0.08 -0.07 -0.01 -0.04 3.06 2.85 1uw3A1 TYR 162 HB3 -0.02 0.01 0.01 -0.04 2.98 2.94 1uw3A1 TYR 162 HD2 0.01 0.03 -0.10 -0.04 7.15 7.05 1uw3A1 TYR 162 HE2 0.03 0.01 -0.08 -0.04 6.85 6.77 1uw3A1 TYR 163 H 0.09 0.60 0.27 -0.55 8.29 8.70 1uw3A1 TYR 163 HA 0.17 0.06 0.59 -0.75 4.56 4.63 1uw3A1 TYR 163 HB2 -0.45 0.05 0.02 -0.04 3.06 2.64 1uw3A1 TYR 163 HB3 -0.13 0.08 -0.27 -0.04 2.98 2.62 1uw3A1 TYR 163 HD2 0.20 0.16 -0.49 -0.04 7.15 6.97 1uw3A1 TYR 163 HE2 0.12 -0.06 -0.15 -0.04 6.85 6.72 1uw3A1 ARG 164 H 0.19 0.13 0.12 -0.55 8.46 8.35 1uw3A1 ARG 164 HA -0.17 0.18 0.91 -0.75 4.34 4.50 1uw3A1 ARG 164 HB2 0.21 -0.06 0.11 -0.04 1.90 2.11 1uw3A1 ARG 164 HB3 -0.04 0.09 0.01 -0.04 1.80 1.81 1uw3A1 ARG 164 HG2 -0.70 0.37 0.17 -0.04 1.67 1.47 1uw3A1 ARG 164 HG3 -1.04 0.00 -0.01 -0.04 1.67 0.58 1uw3A1 ARG 164 HD2 -0.20 0.00 0.02 -0.04 3.22 3.00 1uw3A1 ARG 164 HD3 -0.23 0.01 0.06 -0.04 3.22 3.02 1uw3A1 PRO 165 HA 0.28 0.02 0.26 -0.51 4.44 4.49 1uw3A1 PRO 165 HB2 -0.01 -0.04 -0.01 -0.04 2.28 2.18 1uw3A1 PRO 165 HB3 0.03 0.06 0.09 -0.04 2.02 2.17 1uw3A1 PRO 165 HG2 -0.05 0.02 0.06 -0.04 2.03 2.02 1uw3A1 PRO 165 HG3 -0.04 0.08 0.06 -0.04 2.03 2.09 1uw3A1 PRO 165 HD2 -0.10 0.16 0.25 -0.04 3.68 3.94 1uw3A1 PRO 165 HD3 -0.08 0.15 0.19 -0.04 3.65 3.87 1uw3A1 VAL 166 H 0.13 0.13 0.13 -0.55 8.24 8.08 1uw3A1 VAL 166 HA 0.47 0.11 0.25 -0.75 4.13 4.21 1uw3A1 VAL 166 HB -0.11 -0.02 0.03 -0.04 2.12 1.97 1uw3A1 VAL 166 HG13 -0.42 0.05 -0.08 -0.04 0.97 0.48 1uw3A1 VAL 166 HG23 -0.16 0.01 -0.07 -0.04 0.95 0.69 1uw3A1 ASP 167 H -0.40 0.05 -0.22 -0.55 8.40 7.29 1uw3A1 ASP 167 HA -0.49 0.10 0.29 -0.75 4.63 3.77 1uw3A1 ASP 167 HB2 -0.11 0.03 -0.04 -0.04 2.71 2.54 1uw3A1 ASP 167 HB3 -0.38 0.05 0.07 -0.04 2.70 2.39 1uw3A1 GLN 168 H -0.10 0.43 -0.64 -0.55 8.47 7.62 1uw3A1 GLN 168 HA -0.18 0.08 0.57 -0.75 4.36 4.08 1uw3A1 GLN 168 HB2 -0.72 0.02 -0.06 -0.04 2.15 1.36 1uw3A1 GLN 168 HB3 -0.33 -0.07 0.10 -0.04 2.02 1.68 1uw3A1 GLN 168 HG2 -0.13 -0.13 -0.17 -0.04 2.40 1.93 1uw3A1 GLN 168 HG3 -0.09 0.48 -0.02 -0.04 2.39 2.71 1uw3A1 GLN 168 HE21 -0.09 -0.00 0.01 -0.04 6.97 6.85 1uw3A1 GLN 168 HE22 -0.08 -0.04 -0.04 -0.04 7.69 7.50 1uw3A1 TYR 169 H 0.06 0.60 -0.25 -0.55 8.29 8.15 1uw3A1 TYR 169 HA 0.07 0.06 0.99 -0.75 4.56 4.92 1uw3A1 TYR 169 HB2 0.21 0.12 0.06 -0.04 3.06 3.42 1uw3A1 TYR 169 HB3 0.14 -0.09 -0.10 -0.04 2.98 2.89 1uw3A1 TYR 169 HD2 0.21 -0.04 -0.17 -0.04 7.15 7.11 1uw3A1 TYR 169 HE2 0.10 0.12 -0.10 -0.04 6.85 6.93 1uw3A1 SER 170 H 0.14 0.10 0.11 -0.55 8.46 8.27 1uw3A1 SER 170 HA 0.13 0.14 0.40 -0.75 4.49 4.41 1uw3A1 SER 170 HB2 0.08 -0.00 0.03 -0.04 3.95 4.01 1uw3A1 SER 170 HB3 0.07 0.06 0.10 -0.04 3.93 4.12 1uw3A1 ASN 171 H 0.11 -0.03 -0.05 -0.55 8.53 8.02 1uw3A1 ASN 171 HA 0.11 0.39 0.92 -0.75 4.76 5.42 1uw3A1 ASN 171 HB2 -0.03 -0.17 0.21 -0.04 2.88 2.84 1uw3A1 ASN 171 HB3 0.04 0.17 -0.05 -0.04 2.79 2.91 1uw3A1 ASN 171 HD21 0.01 0.04 -0.00 -0.04 7.03 7.04 1uw3A1 ASN 171 HD22 0.01 0.11 -0.01 -0.04 7.74 7.81 1uw3A1 GLN 172 H -0.22 0.20 0.15 -0.55 8.47 8.06 1uw3A1 GLN 172 HA -1.74 0.18 0.60 -0.75 4.36 2.65 1uw3A1 GLN 172 HB2 -0.56 0.11 0.12 -0.04 2.15 1.78 1uw3A1 GLN 172 HB3 -0.23 -0.03 0.18 -0.04 2.02 1.90 1uw3A1 GLN 172 HG2 -0.17 -0.04 -0.25 -0.04 2.40 1.90 1uw3A1 GLN 172 HG3 -0.36 -0.00 0.02 -0.04 2.39 2.00 1uw3A1 GLN 172 HE21 -0.00 0.04 -0.01 -0.04 6.97 6.96 1uw3A1 GLN 172 HE22 -0.04 -0.03 -0.04 -0.04 7.69 7.54 1uw3A1 ASN 173 H -0.12 0.13 -0.00 -0.55 8.53 7.99 1uw3A1 ASN 173 HA -0.05 0.09 0.31 -0.75 4.76 4.36 1uw3A1 ASN 173 HB2 -0.03 0.01 0.09 -0.04 2.88 2.91 1uw3A1 ASN 173 HB3 -0.01 0.07 0.03 -0.04 2.79 2.84 1uw3A1 ASN 173 HD21 -0.02 0.06 0.02 -0.04 7.03 7.04 1uw3A1 ASN 173 HD22 -0.02 0.02 0.03 -0.04 7.74 7.73 1uw3A1 ASN 174 H -0.01 0.05 -0.23 -0.55 8.53 7.80 1uw3A1 ASN 174 HA 0.03 0.11 0.59 -0.75 4.76 4.73 1uw3A1 ASN 174 HB2 0.16 -0.01 -0.02 -0.04 2.88 2.96 1uw3A1 ASN 174 HB3 0.37 0.12 -0.08 -0.04 2.79 3.16 1uw3A1 ASN 174 HD21 0.06 0.07 0.05 -0.04 7.03 7.17 1uw3A1 ASN 174 HD22 0.14 -0.06 0.10 -0.04 7.74 7.88 1uw3A1 PHE 175 H -0.08 0.28 -0.43 -0.55 8.34 7.56 1uw3A1 PHE 175 HA -1.25 0.13 0.59 -0.75 4.62 3.33 1uw3A1 PHE 175 HB2 -0.47 0.11 0.10 -0.04 3.15 2.84 1uw3A1 PHE 175 HB3 -0.46 0.14 0.26 -0.04 3.06 2.96 1uw3A1 PHE 175 HD2 -0.21 0.04 -0.12 -0.04 7.28 6.95 1uw3A1 PHE 175 HE2 0.02 0.12 -0.06 -0.04 7.38 7.42 1uw3A1 PHE 175 HZ -0.70 -0.02 -0.18 -0.04 7.32 6.37 1uw3A1 VAL 176 H -0.00 0.51 0.10 -0.55 8.24 8.30 1uw3A1 VAL 176 HA -0.00 0.06 0.36 -0.75 4.13 3.80 1uw3A1 VAL 176 HB -0.01 -0.01 0.10 -0.04 2.12 2.16 1uw3A1 VAL 176 HG13 -0.00 0.01 -0.10 -0.04 0.97 0.84 1uw3A1 VAL 176 HG23 0.08 0.01 -0.11 -0.04 0.95 0.89 1uw3A1 HIS 177 H 0.08 0.46 -0.10 -0.55 8.41 8.30 1uw3A1 HIS 177 HA -0.03 0.03 0.44 -0.75 4.63 4.31 1uw3A1 HIS 177 HB2 -0.02 0.06 0.16 -0.04 3.26 3.43 1uw3A1 HIS 177 HB3 -0.01 0.04 0.10 -0.04 3.20 3.29 1uw3A1 HIS 177 HD2 0.02 0.02 -0.29 -0.04 6.97 6.69 1uw3A1 HIS 177 HE1 0.00 -0.00 -0.00 -0.04 7.75 7.71 1uw3A1 ASP 178 H 0.02 0.23 -0.54 -0.55 8.40 7.56 1uw3A1 ASP 178 HA 0.12 0.03 0.44 -0.75 4.63 4.46 1uw3A1 ASP 178 HB2 0.17 0.09 0.15 -0.04 2.71 3.08 1uw3A1 ASP 178 HB3 -0.15 0.15 0.21 -0.04 2.70 2.88 1uw3A1 CYS 179 H -0.23 0.58 0.01 -0.55 8.50 8.31 1uw3A1 CYS 179 HA -0.01 0.15 0.51 -0.75 4.58 4.47 1uw3A1 CYS 179 HB2 -0.49 -0.05 0.16 -0.04 2.97 2.56 1uw3A1 CYS 179 HB3 -0.27 0.02 0.21 -0.04 2.97 2.89 1uw3A1 VAL 180 H -0.08 0.67 -0.10 -0.55 8.24 8.17 1uw3A1 VAL 180 HA -0.04 0.01 0.40 -0.75 4.13 3.75 1uw3A1 VAL 180 HB -0.12 0.06 0.15 -0.04 2.12 2.16 1uw3A1 VAL 180 HG13 -0.07 -0.02 -0.04 -0.04 0.97 0.79 1uw3A1 VAL 180 HG23 -0.05 0.07 -0.01 -0.04 0.95 0.92 1uw3A1 ASN 181 H -0.10 0.55 -0.16 -0.55 8.53 8.28 1uw3A1 ASN 181 HA -0.07 -0.03 0.30 -0.75 4.76 4.20 1uw3A1 ASN 181 HB2 -0.04 0.10 0.23 -0.04 2.88 3.13 1uw3A1 ASN 181 HB3 -0.04 -0.05 0.07 -0.04 2.79 2.73 1uw3A1 ASN 181 HD21 -0.36 -0.07 0.01 -0.04 7.03 6.57 1uw3A1 ASN 181 HD22 0.01 -0.02 0.00 -0.04 7.74 7.69 1uw3A1 ILE 182 H -0.05 0.67 -0.05 -0.55 8.25 8.27 1uw3A1 ILE 182 HA -0.16 0.01 0.44 -0.75 4.18 3.71 1uw3A1 ILE 182 HB -0.33 -0.01 0.09 -0.04 1.89 1.60 1uw3A1 ILE 182 HG12 -1.60 -0.03 -0.09 -0.04 1.49 -0.27 1uw3A1 ILE 182 HG13 -0.38 -0.02 -0.17 -0.04 1.21 0.60 1uw3A1 ILE 182 HG23 -0.01 0.03 0.03 -0.04 0.93 0.93 1uw3A1 ILE 182 HD13 -0.45 -0.02 0.07 -0.04 0.88 0.44 1uw3A1 THR 183 H -0.00 0.76 -0.04 -0.55 8.28 8.45 1uw3A1 THR 183 HA 0.18 -0.01 0.47 -0.75 4.39 4.28 1uw3A1 THR 183 HB 0.03 0.08 0.16 -0.04 4.32 4.55 1uw3A1 THR 183 HG23 0.08 -0.01 0.03 -0.04 1.22 1.28 1uw3A1 VAL 184 H -0.00 0.69 -0.02 -0.55 8.24 8.36 1uw3A1 VAL 184 HA 0.06 0.04 0.61 -0.75 4.13 4.09 1uw3A1 VAL 184 HB -0.01 0.13 0.09 -0.04 2.12 2.28 1uw3A1 VAL 184 HG13 0.02 -0.02 -0.10 -0.04 0.97 0.82 1uw3A1 VAL 184 HG23 -0.03 -0.01 -0.02 -0.04 0.95 0.84 1uw3A1 LYS 185 H -0.01 0.47 -0.24 -0.55 8.42 8.08 1uw3A1 LYS 185 HA 0.02 -0.01 0.46 -0.75 4.32 4.03 1uw3A1 LYS 185 HB2 -0.04 0.10 0.18 -0.04 1.87 2.07 1uw3A1 LYS 185 HB3 -0.08 0.09 0.26 -0.04 1.79 2.02 1uw3A1 LYS 185 HG2 -0.03 -0.07 -0.07 -0.04 1.46 1.25 1uw3A1 LYS 185 HG3 -0.02 -0.04 0.03 -0.04 1.46 1.39 1uw3A1 LYS 185 HD2 -0.07 -0.02 -0.00 -0.04 1.69 1.57 1uw3A1 LYS 185 HD3 -0.11 0.04 -0.00 -0.04 1.68 1.56 1uw3A1 LYS 185 HE2 -0.05 -0.02 -0.08 -0.04 2.99 2.79 1uw3A1 LYS 185 HE3 -0.03 -0.03 -0.03 -0.04 2.99 2.86 1uw3A1 GLN 186 H -0.05 0.68 0.06 -0.55 8.47 8.61 1uw3A1 GLN 186 HA -0.07 -0.01 0.33 -0.75 4.36 3.87 1uw3A1 GLN 186 HB2 -0.27 0.12 0.18 -0.04 2.15 2.14 1uw3A1 GLN 186 HB3 0.03 0.05 0.10 -0.04 2.02 2.16 1uw3A1 GLN 186 HG2 -0.69 -0.00 -0.00 -0.04 2.40 1.67 1uw3A1 GLN 186 HG3 -0.07 -0.02 -0.05 -0.04 2.39 2.20 1uw3A1 GLN 186 HE21 -0.08 0.01 0.02 -0.04 6.97 6.87 1uw3A1 GLN 186 HE22 -0.06 -0.03 0.04 -0.04 7.69 7.61 1uw3A1 HIS 187 H 0.20 0.46 -0.31 -0.55 8.41 8.21 1uw3A1 HIS 187 HA 0.12 0.02 0.47 -0.75 4.63 4.49 1uw3A1 HIS 187 HB2 0.12 0.07 0.18 -0.04 3.26 3.60 1uw3A1 HIS 187 HB3 0.10 0.02 0.18 -0.04 3.20 3.45 1uw3A1 HIS 187 HD2 0.03 -0.07 -0.06 -0.04 6.97 6.82 1uw3A1 HIS 187 HE1 0.12 0.02 -0.12 -0.04 7.75 7.73 1uw3A1 THR 188 H 0.19 0.68 -0.03 -0.55 8.28 8.57 1uw3A1 THR 188 HA 0.36 -0.01 0.56 -0.75 4.39 4.55 1uw3A1 THR 188 HB 0.10 0.12 0.20 -0.04 4.32 4.70 1uw3A1 THR 188 HG23 0.17 -0.04 -0.01 -0.04 1.22 1.29 1uw3A1 VAL 189 H 0.04 0.66 -0.12 -0.55 8.24 8.27 1uw3A1 VAL 189 HA -0.01 -0.02 0.42 -0.75 4.13 3.77 1uw3A1 VAL 189 HB -0.01 0.14 0.15 -0.04 2.12 2.36 1uw3A1 VAL 189 HG13 -0.02 -0.01 -0.10 -0.04 0.97 0.79 1uw3A1 VAL 189 HG23 -0.01 -0.00 0.02 -0.04 0.95 0.91 1uw3A1 THR 190 H -0.01 0.59 -0.03 -0.55 8.28 8.29 1uw3A1 THR 190 HA -0.03 -0.01 0.41 -0.75 4.39 3.99 1uw3A1 THR 190 HB -0.07 0.11 0.17 -0.04 4.32 4.49 1uw3A1 THR 190 HG23 -0.02 -0.02 -0.07 -0.04 1.22 1.06 1uw3A1 THR 191 H -0.11 0.50 -0.24 -0.55 8.28 7.88 1uw3A1 THR 191 HA -0.18 -0.00 0.45 -0.75 4.39 3.91 1uw3A1 THR 191 HB -0.28 0.07 0.13 -0.04 4.32 4.20 1uw3A1 THR 191 HG23 -0.76 -0.01 -0.31 -0.04 1.22 0.10 1uw3A1 THR 192 H -0.09 0.76 -0.01 -0.55 8.28 8.39 1uw3A1 THR 192 HA -0.11 0.23 0.49 -0.75 4.39 4.24 1uw3A1 THR 192 HB -0.05 0.01 0.17 -0.04 4.32 4.41 1uw3A1 THR 192 HG23 -0.02 0.00 0.05 -0.04 1.22 1.21 1uw3A1 THR 193 H -0.05 0.69 -0.09 -0.55 8.28 8.28 1uw3A1 THR 193 HA -0.03 0.03 0.46 -0.75 4.39 4.09 1uw3A1 THR 193 HB -0.03 -0.07 0.13 -0.04 4.32 4.32 1uw3A1 THR 193 HG23 -0.03 0.07 0.05 -0.04 1.22 1.28 1uw3A1 LYS 194 H -0.07 0.38 -0.35 -0.55 8.42 7.83 1uw3A1 LYS 194 HA -0.04 0.02 0.59 -0.75 4.32 4.14 1uw3A1 LYS 194 HB2 -0.09 0.20 0.15 -0.04 1.87 2.09 1uw3A1 LYS 194 HB3 -0.06 -0.09 0.09 -0.04 1.79 1.68 1uw3A1 LYS 194 HG2 -0.04 -0.08 0.06 -0.04 1.46 1.36 1uw3A1 LYS 194 HG3 -0.04 0.03 0.05 -0.04 1.46 1.45 1uw3A1 LYS 194 HD2 -0.04 -0.08 -0.02 -0.04 1.69 1.51 1uw3A1 LYS 194 HD3 -0.07 0.11 -0.13 -0.04 1.68 1.54 1uw3A1 LYS 194 HE2 -0.10 0.04 0.02 -0.04 2.99 2.91 1uw3A1 LYS 194 HE3 -0.06 -0.05 0.00 -0.04 2.99 2.85 1uw3A1 GLY 195 H -0.06 0.44 -0.42 -0.55 8.43 7.84 1uw3A1 GLY 195 HA2 -0.05 0.02 0.30 -0.51 4.01 3.77 1uw3A1 GLY 195 HA3 -0.04 0.02 0.54 -0.51 4.01 4.02 1uw3A1 GLU 196 H -0.11 0.42 0.01 -0.55 8.60 8.37 1uw3A1 GLU 196 HA -0.09 0.08 0.61 -0.75 4.29 4.14 1uw3A1 GLU 196 HB2 -0.22 0.03 -0.08 -0.04 2.09 1.77 1uw3A1 GLU 196 HB3 -0.16 -0.08 0.07 -0.04 1.99 1.78 1uw3A1 GLU 196 HG2 -0.08 0.01 -0.19 -0.04 2.34 2.04 1uw3A1 GLU 196 HG3 -0.10 0.06 -0.20 -0.04 2.34 2.06 1uw3A1 ASN 197 H -0.15 0.14 0.15 -0.55 8.53 8.12 1uw3A1 ASN 197 HA -0.25 0.21 0.74 -0.75 4.76 4.71 1uw3A1 ASN 197 HB2 -0.02 -0.02 -0.02 -0.04 2.88 2.78 1uw3A1 ASN 197 HB3 -0.06 0.08 0.03 -0.04 2.79 2.81 1uw3A1 ASN 197 HD21 -0.03 0.03 -0.11 -0.04 7.03 6.88 1uw3A1 ASN 197 HD22 -0.05 0.13 -0.34 -0.04 7.74 7.44 1uw3A1 PHE 198 H -0.02 0.21 0.14 -0.55 8.34 8.12 1uw3A1 PHE 198 HA 0.09 0.15 0.78 -0.75 4.62 4.88 1uw3A1 PHE 198 HB2 0.07 -0.00 0.07 -0.04 3.15 3.24 1uw3A1 PHE 198 HB3 0.12 -0.04 -0.00 -0.04 3.06 3.09 1uw3A1 PHE 198 HD2 0.09 -0.04 0.05 -0.04 7.28 7.33 1uw3A1 PHE 198 HE2 0.03 0.04 -0.11 -0.04 7.38 7.30 1uw3A1 PHE 198 HZ -0.04 0.14 -0.02 -0.04 7.32 7.36 1uw3A1 THR 199 H 0.29 0.10 0.12 -0.55 8.28 8.24 1uw3A1 THR 199 HA 0.10 0.21 0.64 -0.75 4.39 4.59 1uw3A1 THR 199 HB 0.04 -0.01 0.17 -0.04 4.32 4.49 1uw3A1 THR 199 HG23 0.18 0.06 0.03 -0.04 1.22 1.46 1uw3A1 GLU 200 H 0.04 0.22 0.15 -0.55 8.60 8.45 1uw3A1 GLU 200 HA 0.03 0.13 0.58 -0.75 4.29 4.28 1uw3A1 GLU 200 HB2 0.00 0.05 0.18 -0.04 2.09 2.28 1uw3A1 GLU 200 HB3 -0.02 -0.02 0.00 -0.04 1.99 1.92 1uw3A1 GLU 200 HG2 -0.01 -0.01 -0.03 -0.04 2.34 2.24 1uw3A1 GLU 200 HG3 0.00 0.03 0.08 -0.04 2.34 2.42 1uw3A1 THR 201 H -0.07 0.10 -0.14 -0.55 8.28 7.62 1uw3A1 THR 201 HA -0.10 0.09 0.52 -0.75 4.39 4.14 1uw3A1 THR 201 HB -0.66 -0.00 0.01 -0.04 4.32 3.63 1uw3A1 THR 201 HG23 -0.29 0.02 -0.07 -0.04 1.22 0.84 1uw3A1 ASP 202 H 0.07 0.00 -0.16 -0.55 8.40 7.77 1uw3A1 ASP 202 HA 0.34 0.08 0.36 -0.75 4.63 4.66 1uw3A1 ASP 202 HB2 0.29 0.02 0.18 -0.04 2.71 3.16 1uw3A1 ASP 202 HB3 0.16 0.10 -0.04 -0.04 2.70 2.89 1uw3A1 ILE 203 H 0.05 0.44 -0.31 -0.55 8.25 7.88 1uw3A1 ILE 203 HA -0.07 0.05 0.38 -0.75 4.18 3.78 1uw3A1 ILE 203 HB 0.01 0.04 0.12 -0.04 1.89 2.02 1uw3A1 ILE 203 HG12 0.10 0.30 -0.05 -0.04 1.49 1.79 1uw3A1 ILE 203 HG13 0.07 -0.01 -0.06 -0.04 1.21 1.17 1uw3A1 ILE 203 HG23 -0.00 -0.00 -0.08 -0.04 0.93 0.80 1uw3A1 ILE 203 HD13 0.09 -0.01 -0.08 -0.04 0.88 0.84 1uw3A1 LYS 204 H -0.04 0.46 -0.03 -0.55 8.42 8.26 1uw3A1 LYS 204 HA -0.03 0.01 0.49 -0.75 4.32 4.03 1uw3A1 LYS 204 HB2 -0.03 -0.02 0.12 -0.04 1.87 1.90 1uw3A1 LYS 204 HB3 -0.06 0.10 0.21 -0.04 1.79 2.00 1uw3A1 LYS 204 HG2 -0.03 -0.07 -0.01 -0.04 1.46 1.31 1uw3A1 LYS 204 HG3 -0.03 0.04 -0.30 -0.04 1.46 1.13 1uw3A1 LYS 204 HD2 0.03 -0.01 0.03 -0.04 1.69 1.70 1uw3A1 LYS 204 HD3 0.01 0.01 0.02 -0.04 1.68 1.67 1uw3A1 LYS 204 HE2 0.16 -0.03 -0.05 -0.04 2.99 3.04 1uw3A1 LYS 204 HE3 0.06 0.02 -0.01 -0.04 2.99 3.02 1uw3A1 ILE 205 H -0.16 0.53 -0.26 -0.55 8.25 7.81 1uw3A1 ILE 205 HA -0.14 -0.02 0.26 -0.75 4.18 3.53 1uw3A1 ILE 205 HB -0.41 0.10 0.12 -0.04 1.89 1.66 1uw3A1 ILE 205 HG12 -1.17 -0.03 -0.05 -0.04 1.49 0.19 1uw3A1 ILE 205 HG13 -0.39 -0.01 -0.01 -0.04 1.21 0.75 1uw3A1 ILE 205 HG23 -0.75 0.00 -0.16 -0.04 0.93 -0.01 1uw3A1 ILE 205 HD13 -0.00 -0.02 -0.17 -0.04 0.88 0.64 1uw3A1 MET 206 H -0.26 0.63 -0.03 -0.55 8.47 8.27 1uw3A1 MET 206 HA -0.24 -0.00 0.48 -0.75 4.52 4.00 1uw3A1 MET 206 HB2 -0.06 0.04 0.11 -0.04 2.15 2.20 1uw3A1 MET 206 HB3 -0.14 0.07 0.18 -0.04 2.03 2.10 1uw3A1 MET 206 HG2 -0.08 -0.04 -0.16 -0.04 2.63 2.31 1uw3A1 MET 206 HG3 -0.08 -0.02 0.08 -0.04 2.56 2.50 1uw3A1 MET 206 HE3 -0.29 -0.01 -0.04 -0.04 2.10 1.71 1uw3A1 GLU 207 H -0.08 0.61 -0.05 -0.55 8.60 8.52 1uw3A1 GLU 207 HA -0.06 0.02 0.41 -0.75 4.29 3.90 1uw3A1 GLU 207 HB2 -0.05 0.05 0.11 -0.04 2.09 2.17 1uw3A1 GLU 207 HB3 -0.05 -0.06 0.06 -0.04 1.99 1.90 1uw3A1 GLU 207 HG2 -0.05 -0.03 0.01 -0.04 2.34 2.23 1uw3A1 GLU 207 HG3 -0.05 0.22 0.07 -0.04 2.34 2.54 1uw3A1 ARG 208 H -0.05 0.42 -0.26 -0.55 8.46 8.02 1uw3A1 ARG 208 HA -0.09 0.00 0.64 -0.75 4.34 4.14 1uw3A1 ARG 208 HB2 -0.01 0.06 0.12 -0.04 1.90 2.03 1uw3A1 ARG 208 HB3 -0.10 0.11 0.05 -0.04 1.80 1.82 1uw3A1 ARG 208 HG2 -0.42 -0.00 -0.07 -0.04 1.67 1.14 1uw3A1 ARG 208 HG3 -0.16 -0.06 0.10 -0.04 1.67 1.50 1uw3A1 ARG 208 HD2 -0.12 -0.04 0.02 -0.04 3.22 3.04 1uw3A1 ARG 208 HD3 -0.07 0.02 0.02 -0.04 3.22 3.15 1uw3A1 VAL 209 H -0.12 0.66 0.09 -0.55 8.24 8.33 1uw3A1 VAL 209 HA -0.10 0.00 0.56 -0.75 4.13 3.84 1uw3A1 VAL 209 HB -0.10 0.03 0.19 -0.04 2.12 2.20 1uw3A1 VAL 209 HG13 0.06 0.01 -0.08 -0.04 0.97 0.93 1uw3A1 VAL 209 HG23 -0.22 0.06 -0.00 -0.04 0.95 0.75 1uw3A1 VAL 210 H -0.07 0.85 0.01 -0.55 8.24 8.48 1uw3A1 VAL 210 HA -0.02 0.03 0.21 -0.75 4.13 3.59 1uw3A1 VAL 210 HB -0.05 0.07 0.12 -0.04 2.12 2.22 1uw3A1 VAL 210 HG13 -0.02 -0.03 -0.12 -0.04 0.97 0.77 1uw3A1 VAL 210 HG23 -0.05 0.02 -0.01 -0.04 0.95 0.86 1uw3A1 GLU 211 H -0.05 0.55 -0.21 -0.55 8.60 8.34 1uw3A1 GLU 211 HA -0.03 -0.04 0.43 -0.75 4.29 3.89 1uw3A1 GLU 211 HB2 -0.05 0.43 0.29 -0.04 2.09 2.71 1uw3A1 GLU 211 HB3 -0.06 0.06 0.17 -0.04 1.99 2.11 1uw3A1 GLU 211 HG2 -0.03 -0.10 -0.01 -0.04 2.34 2.17 1uw3A1 GLU 211 HG3 -0.04 -0.03 0.03 -0.04 2.34 2.26 1uw3A1 GLN 212 H -0.05 0.58 -0.15 -0.55 8.47 8.30 1uw3A1 GLN 212 HA -0.02 -0.05 0.41 -0.75 4.36 3.95 1uw3A1 GLN 212 HB2 -0.05 0.21 0.17 -0.04 2.15 2.45 1uw3A1 GLN 212 HB3 -0.03 -0.05 0.03 -0.04 2.02 1.93 1uw3A1 GLN 212 HG2 -0.09 0.14 0.11 -0.04 2.40 2.51 1uw3A1 GLN 212 HG3 -0.08 -0.05 0.04 -0.04 2.39 2.26 1uw3A1 GLN 212 HE21 -0.04 -0.04 -0.03 -0.04 6.97 6.83 1uw3A1 GLN 212 HE22 -0.06 0.02 -0.04 -0.04 7.69 7.57 1uw3A1 MET 213 H -0.01 0.46 -0.18 -0.55 8.47 8.19 1uw3A1 MET 213 HA 0.01 0.05 0.63 -0.75 4.52 4.45 1uw3A1 MET 213 HB2 0.00 0.13 0.02 -0.04 2.15 2.26 1uw3A1 MET 213 HB3 0.01 -0.08 -0.13 -0.04 2.03 1.79 1uw3A1 MET 213 HG2 0.01 -0.01 -0.04 -0.04 2.63 2.55 1uw3A1 MET 213 HG3 0.01 0.05 -0.02 -0.04 2.56 2.56 1uw3A1 MET 213 HE3 -0.01 0.02 -0.34 -0.04 2.10 1.73 1uw3A1 CYS 214 H 0.02 0.56 -0.19 -0.55 8.50 8.33 1uw3A1 CYS 214 HA 0.09 0.02 0.44 -0.75 4.58 4.37 1uw3A1 CYS 214 HB2 0.02 0.19 0.20 -0.04 2.97 3.35 1uw3A1 CYS 214 HB3 0.08 -0.13 0.02 -0.04 2.97 2.89 1uw3A1 ILE 215 H 0.04 0.48 -0.14 -0.55 8.25 8.08 1uw3A1 ILE 215 HA 0.09 -0.03 0.42 -0.75 4.18 3.91 1uw3A1 ILE 215 HB 0.01 0.19 0.20 -0.04 1.89 2.25 1uw3A1 ILE 215 HG12 0.01 -0.08 0.02 -0.04 1.49 1.40 1uw3A1 ILE 215 HG13 0.02 -0.02 0.04 -0.04 1.21 1.21 1uw3A1 ILE 215 HG23 0.02 -0.01 -0.16 -0.04 0.93 0.75 1uw3A1 ILE 215 HD13 -0.01 0.01 -0.08 -0.04 0.88 0.76 1uw3A1 THR 216 H 0.02 0.48 -0.07 -0.55 8.28 8.16 1uw3A1 THR 216 HA -0.00 -0.00 0.46 -0.75 4.39 4.09 1uw3A1 THR 216 HB 0.01 0.21 0.14 -0.04 4.32 4.64 1uw3A1 THR 216 HG23 -0.00 -0.01 -0.01 -0.04 1.22 1.16 1uw3A1 GLN 217 H 0.02 0.46 -0.35 -0.55 8.47 8.05 1uw3A1 GLN 217 HA -0.08 -0.02 0.27 -0.75 4.36 3.78 1uw3A1 GLN 217 HB2 -0.01 0.20 0.13 -0.04 2.15 2.42 1uw3A1 GLN 217 HB3 0.08 0.10 0.05 -0.04 2.02 2.21 1uw3A1 GLN 217 HG2 -0.37 0.00 -0.10 -0.04 2.40 1.89 1uw3A1 GLN 217 HG3 -0.63 -0.05 -0.12 -0.04 2.39 1.55 1uw3A1 GLN 217 HE21 0.08 -0.03 0.02 -0.04 6.97 7.00 1uw3A1 GLN 217 HE22 -0.07 -0.00 -0.03 -0.04 7.69 7.54 1uw3A1 TYR 218 H 0.04 0.61 -0.12 -0.55 8.29 8.28 1uw3A1 TYR 218 HA -1.06 -0.01 0.44 -0.75 4.56 3.18 1uw3A1 TYR 218 HB2 -0.49 0.01 0.14 -0.04 3.06 2.69 1uw3A1 TYR 218 HB3 -0.20 0.14 0.21 -0.04 2.98 3.09 1uw3A1 TYR 218 HD2 -0.83 0.03 -0.02 -0.04 7.15 6.29 1uw3A1 TYR 218 HE2 -0.10 0.07 -0.09 -0.04 6.85 6.70 1uw3A1 GLN 219 H -0.05 0.62 -0.11 -0.55 8.47 8.38 1uw3A1 GLN 219 HA -0.24 -0.03 0.42 -0.75 4.36 3.76 1uw3A1 GLN 219 HB2 -0.04 0.14 0.19 -0.04 2.15 2.39 1uw3A1 GLN 219 HB3 -0.05 -0.05 0.06 -0.04 2.02 1.94 1uw3A1 GLN 219 HG2 0.06 -0.09 0.04 -0.04 2.40 2.36 1uw3A1 GLN 219 HG3 0.06 0.38 0.12 -0.04 2.39 2.91 1uw3A1 GLN 219 HE21 0.02 -0.01 -0.02 -0.04 6.97 6.92 1uw3A1 GLN 219 HE22 0.05 -0.04 -0.01 -0.04 7.69 7.66 1uw3A1 ARG 220 H -0.11 0.59 -0.00 -0.55 8.46 8.38 1uw3A1 ARG 220 HA -0.07 0.01 0.47 -0.75 4.34 4.00 1uw3A1 ARG 220 HB2 -0.09 0.10 0.17 -0.04 1.90 2.05 1uw3A1 ARG 220 HB3 -0.05 -0.03 -0.06 -0.04 1.80 1.62 1uw3A1 ARG 220 HG2 -0.02 -0.03 0.03 -0.04 1.67 1.61 1uw3A1 ARG 220 HG3 -0.04 -0.01 0.05 -0.04 1.67 1.62 1uw3A1 ARG 220 HD2 -0.03 0.04 -0.14 -0.04 3.22 3.04 1uw3A1 ARG 220 HD3 -0.02 -0.02 -0.03 -0.04 3.22 3.10 1uw3A1 GLU 221 H -0.24 0.77 -0.04 -0.55 8.60 8.54 1uw3A1 GLU 221 HA -0.07 0.00 0.33 -0.75 4.29 3.79 1uw3A1 GLU 221 HB2 -0.42 0.11 0.15 -0.04 2.09 1.88 1uw3A1 GLU 221 HB3 -0.13 -0.15 -0.01 -0.04 1.99 1.66 1uw3A1 GLU 221 HG2 -0.27 0.21 0.04 -0.04 2.34 2.29 1uw3A1 GLU 221 HG3 -0.20 -0.06 -0.07 -0.04 2.34 1.98 1uw3A1 SER 222 H -0.47 0.74 -0.10 -0.55 8.46 8.07 1uw3A1 SER 222 HA -0.26 0.00 0.36 -0.75 4.49 3.84 1uw3A1 SER 222 HB2 -1.27 -0.07 0.06 -0.04 3.95 2.62 1uw3A1 SER 222 HB3 -1.01 0.33 0.17 -0.04 3.93 3.38 1uw3A1 GLN 223 H -0.14 0.51 -0.11 -0.55 8.47 8.18 1uw3A1 GLN 223 HA 0.07 0.05 0.65 -0.75 4.36 4.38 1uw3A1 GLN 223 HB2 -0.02 -0.05 0.12 -0.04 2.15 2.15 1uw3A1 GLN 223 HB3 -0.05 0.25 0.24 -0.04 2.02 2.41 1uw3A1 GLN 223 HG2 -0.01 0.04 -0.42 -0.04 2.40 1.97 1uw3A1 GLN 223 HG3 0.00 -0.06 -0.07 -0.04 2.39 2.22 1uw3A1 GLN 223 HE21 -0.01 -0.02 -0.01 -0.04 6.97 6.88 1uw3A1 GLN 223 HE22 -0.01 -0.02 -0.02 -0.04 7.69 7.59 1uw3A1 ALA 224 H -0.03 0.63 0.03 -0.55 8.40 8.49 1uw3A1 ALA 224 HA 0.00 -0.02 0.40 -0.75 4.34 3.97 1uw3A1 ALA 224 HB3 0.01 0.00 0.12 -0.04 1.41 1.50 1uw3A1 TYR 225 H 0.06 0.28 -0.52 -0.55 8.29 7.56 1uw3A1 TYR 225 HA -0.08 0.05 0.54 -0.75 4.56 4.31 1uw3A1 TYR 225 HB2 -0.13 -0.07 0.10 -0.04 3.06 2.91 1uw3A1 TYR 225 HB3 -0.26 0.10 0.11 -0.04 2.98 2.89 1uw3A1 TYR 225 HD2 -0.51 0.04 -0.03 -0.04 7.15 6.60 1uw3A1 TYR 225 HE2 -0.31 0.00 -0.03 -0.04 6.85 6.47 1uw3A1 TYR 226 H 0.03 0.29 -0.08 -0.55 8.29 7.99 1uw3A1 TYR 226 HA -0.29 0.08 0.70 -0.75 4.56 4.30 1uw3A1 TYR 226 HB2 -0.04 0.07 0.24 -0.04 3.06 3.29 1uw3A1 TYR 226 HB3 -0.06 -0.10 0.08 -0.04 2.98 2.85 1uw3A1 TYR 226 HD2 -0.06 0.04 0.05 -0.04 7.15 7.14 1uw3A1 TYR 226 HE2 0.08 -0.04 0.01 -0.04 6.85 6.85 1uw3A1 GLN 227 H 0.01 0.41 -0.27 -0.55 8.47 8.07 1uw3A1 GLN 227 HA 0.01 -0.11 0.35 -0.75 4.36 3.85 1uw3A1 GLN 227 HB2 -0.00 0.18 0.12 -0.04 2.15 2.41 1uw3A1 GLN 227 HB3 -0.01 -0.05 -0.05 -0.04 2.02 1.88 1uw3A1 GLN 227 HG2 0.00 0.01 -0.01 -0.04 2.40 2.36 1uw3A1 GLN 227 HG3 -0.00 -0.03 0.00 -0.04 2.39 2.32 1uw3A1 GLN 227 HE21 -0.01 -0.01 0.03 -0.04 6.97 6.94 1uw3A1 GLN 227 HE22 -0.00 0.02 0.01 -0.04 7.69 7.67 1uw3A1 ARG 228 H -0.01 0.01 0.22 -0.55 8.46 8.12 1uw3A1 ARG 228 HA -0.03 0.26 0.74 -0.75 4.34 4.56 1uw3A1 ARG 228 HB2 -0.01 -0.01 0.09 -0.04 1.90 1.92 1uw3A1 ARG 228 HB3 -0.01 -0.02 0.10 -0.04 1.80 1.82 1uw3A1 ARG 228 HG2 -0.01 0.06 0.02 -0.04 1.67 1.70 1uw3A1 ARG 228 HG3 -0.01 0.03 0.11 -0.04 1.67 1.76 1uw3A1 ARG 228 HD2 -0.01 -0.03 0.04 -0.04 3.22 3.17 1uw3A1 ARG 228 HD3 -0.01 -0.02 0.03 -0.04 3.22 3.17 1uw3A1 GLY 229 H -0.01 -0.05 -0.01 -0.55 8.43 7.82 1uw3A1 GLY 229 HA2 -0.01 -0.03 0.25 -0.51 4.01 3.71 1uw3A1 GLY 229 HA3 -0.01 0.04 0.38 -0.51 4.01 3.91 1uw3A1 ALA 230 H -0.01 0.03 0.05 -0.55 8.40 7.93 1uw3A1 ALA 230 HA -0.00 0.01 0.20 -0.75 4.34 3.79 1uw3A1 ALA 230 HB3 -0.01 0.08 -0.10 -0.04 1.41 1.34