============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 47 rings ring int. center anis. iso. PHE 3 1.000 11.098 33.352 -18.626 -99.200 -91.000 PHE 4 1.000 11.742 24.502 -24.392 -99.200 -91.000 TRP 8 1.040 16.444 24.576 -28.888 -99.200 -91.000 TRP6 8 1.020 18.039 22.874 -28.496 -99.200 -91.000 HIS 11 0.900 11.854 20.013 -34.314 -99.200 -91.000 PHE 16 1.000 7.451 21.787 -23.328 -99.200 -91.000 TYR 20 0.840 7.967 13.569 -18.122 -99.200 -91.000 PHE 21 1.000 7.686 19.593 -18.747 -99.200 -91.000 PHE 27 1.000 10.109 18.785 -6.469 -99.200 -91.000 HIS 34 0.900 6.671 26.913 0.770 -99.200 -91.000 TYR 35 0.840 13.221 23.337 0.612 -99.200 -91.000 TYR 38 0.840 20.838 29.097 -6.030 -99.200 -91.000 HIS 42 0.900 16.425 35.269 -15.775 -99.200 -91.000 PHE 45 1.000 12.887 24.937 -19.429 -99.200 -91.000 TRP 47 1.040 18.878 23.616 -21.671 -99.200 -91.000 TRP6 47 1.020 17.531 22.207 -22.998 -99.200 -91.000 TYR 66 0.840 28.693 24.655 -11.157 -99.200 -91.000 HIS 67 0.900 25.592 22.310 -4.131 -99.200 -91.000 HIS 73 0.900 25.038 30.904 -17.295 -99.200 -91.000 PHE 77 1.000 31.224 19.925 -16.718 -99.200 -91.000 TYR 93 0.840 38.051 27.618 -18.634 -99.200 -91.000 PHE 103 1.000 41.263 27.543 -23.665 -99.200 -91.000 HIS 105 0.900 41.425 30.501 -16.938 -99.200 -91.000 HIS 108 0.900 34.462 34.317 -19.458 -99.200 -91.000 TRP 114 1.040 33.392 26.779 -25.215 -99.200 -91.000 TRP6 114 1.020 33.993 25.204 -23.567 -99.200 -91.000 HIS 131 0.900 23.694 27.188 0.316 -99.200 -91.000 HIS 136 0.900 14.552 20.856 -6.693 -99.200 -91.000 TRP 141 1.040 14.027 19.227 -13.537 -99.200 -91.000 TRP6 141 1.020 13.204 20.473 -15.385 -99.200 -91.000 PHE 144 1.000 12.191 18.604 -21.033 -99.200 -91.000 TRP 151 1.040 13.804 15.812 -31.865 -99.200 -91.000 TRP6 151 1.020 15.470 17.140 -32.906 -99.200 -91.000 PHE 161 1.000 25.148 12.738 -28.428 -99.200 -91.000 TRP 164 1.040 34.328 14.760 -20.779 -99.200 -91.000 TRP6 164 1.020 34.100 17.106 -20.872 -99.200 -91.000 TYR 167 0.840 23.921 11.279 -13.785 -99.200 -91.000 HIS 180 0.900 24.188 11.115 -33.602 -99.200 -91.000 HIS 181 0.900 31.485 11.587 -35.392 -99.200 -91.000 HIS 187 0.900 33.054 15.290 -13.379 -99.200 -91.000 TYR 194 0.840 46.555 14.648 -11.862 -99.200 -91.000 PHE 197 1.000 38.868 16.604 -18.717 -99.200 -91.000 PHE 198 1.000 44.479 17.518 -15.736 -99.200 -91.000 HIS 202 0.900 37.147 13.223 -24.572 -99.200 -91.000 PHE 203 1.000 37.838 20.137 -24.446 -99.200 -91.000 TRP 220 1.040 37.159 23.347 -28.758 -99.200 -91.000 TRP6 220 1.020 35.175 22.637 -27.679 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ughE1 MET 82 HA -0.26 -0.08 0.18 -0.75 4.52 3.62 1ughE1 MET 82 HB2 -0.92 -0.02 0.01 -0.04 2.15 1.18 1ughE1 MET 82 HB3 -0.54 -0.04 -0.02 -0.04 2.03 1.39 1ughE1 MET 82 HG2 -1.09 -0.06 -0.14 -0.04 2.63 1.31 1ughE1 MET 82 HG3 -0.33 0.17 -0.20 -0.04 2.56 2.16 1ughE1 MET 82 HE3 -0.05 -0.00 0.03 -0.04 2.10 2.04 1ughE1 GLU 83 H -0.19 0.10 0.07 -0.55 8.60 8.04 1ughE1 GLU 83 HA -0.19 0.17 0.84 -0.75 4.29 4.36 1ughE1 GLU 83 HB2 -0.72 -0.05 0.09 -0.04 2.09 1.36 1ughE1 GLU 83 HB3 -0.32 0.05 0.02 -0.04 1.99 1.69 1ughE1 GLU 83 HG2 -0.75 0.01 -0.15 -0.04 2.34 1.41 1ughE1 GLU 83 HG3 -0.92 -0.01 -0.05 -0.04 2.34 1.32 1ughE1 PHE 84 H -0.07 0.14 0.10 -0.55 8.34 7.95 1ughE1 PHE 84 HA 0.06 0.02 0.25 -0.75 4.62 4.19 1ughE1 PHE 84 HB2 0.22 0.23 0.16 -0.04 3.15 3.72 1ughE1 PHE 84 HB3 0.11 -0.01 0.14 -0.04 3.06 3.26 1ughE1 PHE 84 HD2 0.10 0.09 -0.14 -0.04 7.28 7.29 1ughE1 PHE 84 HE2 0.06 0.01 -0.08 -0.04 7.38 7.34 1ughE1 PHE 84 HZ 0.04 0.02 -0.04 -0.04 7.32 7.30 1ughE1 PHE 85 H 0.14 0.17 -0.23 -0.55 8.34 7.88 1ughE1 PHE 85 HA -0.19 0.11 0.74 -0.75 4.62 4.52 1ughE1 PHE 85 HB2 -0.34 0.08 -0.50 -0.04 3.15 2.36 1ughE1 PHE 85 HB3 -0.14 0.08 -0.15 -0.04 3.06 2.81 1ughE1 PHE 85 HD2 -0.76 0.08 -0.25 -0.04 7.28 6.30 1ughE1 PHE 85 HE2 0.06 -0.08 -0.34 -0.04 7.38 6.98 1ughE1 PHE 85 HZ 0.36 0.01 -0.15 -0.04 7.32 7.49 1ughE1 GLY 86 H -0.47 0.13 -0.06 -0.55 8.43 7.48 1ughE1 GLY 86 HA2 0.07 0.03 0.34 -0.51 4.01 3.94 1ughE1 GLY 86 HA3 0.04 0.30 0.28 -0.51 4.01 4.13 1ughE1 GLU 87 H 0.14 0.18 0.22 -0.55 8.60 8.59 1ughE1 GLU 87 HA 0.17 0.14 0.44 -0.75 4.29 4.28 1ughE1 GLU 87 HB2 0.09 0.03 0.20 -0.04 2.09 2.36 1ughE1 GLU 87 HB3 0.08 0.02 0.05 -0.04 1.99 2.09 1ughE1 GLU 87 HG2 0.04 0.02 0.05 -0.04 2.34 2.41 1ughE1 GLU 87 HG3 0.05 -0.02 0.07 -0.04 2.34 2.40 1ughE1 SER 88 H 0.17 0.14 -0.07 -0.55 8.46 8.15 1ughE1 SER 88 HA 0.04 0.16 0.50 -0.75 4.49 4.44 1ughE1 SER 88 HB2 -0.11 0.05 0.11 -0.04 3.95 3.96 1ughE1 SER 88 HB3 0.01 0.07 0.12 -0.04 3.93 4.09 1ughE1 TRP 89 H 0.43 0.15 -0.25 -0.55 7.97 7.75 1ughE1 TRP 89 HA -0.09 0.12 0.49 -0.75 4.62 4.39 1ughE1 TRP 89 HB2 -0.11 0.14 0.09 -0.04 3.23 3.31 1ughE1 TRP 89 HB3 -0.02 0.00 0.01 -0.04 3.23 3.18 1ughE1 TRP 89 HD1 -0.08 -0.17 0.08 -0.04 7.22 7.00 1ughE1 TRP 89 HE1 -0.03 0.62 0.23 -0.04 10.20 10.99 1ughE1 TRP 89 HE3 0.15 -0.03 -0.03 -0.04 7.59 7.65 1ughE1 TRP 89 HZ2 0.08 0.12 -0.32 -0.04 7.44 7.28 1ughE1 TRP 89 HZ3 0.25 0.00 -0.08 -0.04 7.13 7.27 1ughE1 TRP 89 HH2 0.15 0.02 -0.10 -0.04 7.19 7.22 1ughE1 LYS 90 H 0.48 0.51 -0.11 -0.55 8.42 8.75 1ughE1 LYS 90 HA 0.11 -0.01 0.33 -0.75 4.32 4.00 1ughE1 LYS 90 HB2 0.41 0.14 -0.06 -0.04 1.87 2.32 1ughE1 LYS 90 HB3 0.15 0.10 0.15 -0.04 1.79 2.15 1ughE1 LYS 90 HG2 0.02 -0.02 -0.11 -0.04 1.46 1.30 1ughE1 LYS 90 HG3 0.01 -0.06 0.00 -0.04 1.46 1.38 1ughE1 LYS 90 HD2 -0.00 0.06 -0.06 -0.04 1.69 1.65 1ughE1 LYS 90 HD3 0.09 -0.05 -0.04 -0.04 1.68 1.64 1ughE1 LYS 90 HE2 -0.00 -0.08 -0.02 -0.04 2.99 2.85 1ughE1 LYS 90 HE3 -0.05 0.10 0.01 -0.04 2.99 3.01 1ughE1 LYS 91 H 0.05 0.51 -0.22 -0.55 8.42 8.20 1ughE1 LYS 91 HA -0.11 0.02 0.32 -0.75 4.32 3.80 1ughE1 LYS 91 HB2 -0.05 0.04 0.14 -0.04 1.87 1.96 1ughE1 LYS 91 HB3 -0.14 0.07 0.06 -0.04 1.79 1.75 1ughE1 LYS 91 HG2 -0.32 0.02 0.10 -0.04 1.46 1.22 1ughE1 LYS 91 HG3 -0.12 -0.03 0.10 -0.04 1.46 1.37 1ughE1 LYS 91 HD2 -0.06 -0.03 0.02 -0.04 1.69 1.58 1ughE1 LYS 91 HD3 -0.11 0.01 0.01 -0.04 1.68 1.55 1ughE1 LYS 91 HE2 -0.13 0.02 0.02 -0.04 2.99 2.86 1ughE1 LYS 91 HE3 -0.08 -0.02 0.03 -0.04 2.99 2.88 1ughE1 HIS 92 H -0.04 0.25 -0.75 -0.55 8.41 7.32 1ughE1 HIS 92 HA -0.12 0.22 1.06 -0.75 4.63 5.04 1ughE1 HIS 92 HB2 -0.70 0.05 0.11 -0.04 3.26 2.68 1ughE1 HIS 92 HB3 -1.07 -0.03 0.06 -0.04 3.20 2.12 1ughE1 HIS 92 HD2 0.45 -0.01 0.04 -0.04 6.97 7.41 1ughE1 HIS 92 HE1 0.02 -0.05 -0.02 -0.04 7.75 7.65 1ughE1 LEU 93 H -0.07 0.42 0.14 -0.55 8.37 8.31 1ughE1 LEU 93 HA -0.11 0.19 0.88 -0.75 4.35 4.55 1ughE1 LEU 93 HB2 0.16 0.04 -0.01 -0.04 1.64 1.79 1ughE1 LEU 93 HB3 0.09 -0.09 0.10 -0.04 1.64 1.70 1ughE1 LEU 93 HG -0.02 0.07 -0.07 -0.04 1.64 1.59 1ughE1 LEU 93 HD13 0.58 -0.02 -0.06 -0.04 0.93 1.38 1ughE1 LEU 93 HD23 -0.01 0.02 -0.11 -0.04 0.89 0.75 1ughE1 SER 94 H -0.28 0.45 -0.03 -0.55 8.46 8.06 1ughE1 SER 94 HA -1.20 0.00 0.36 -0.75 4.49 2.89 1ughE1 SER 94 HB2 -0.18 -0.05 0.01 -0.04 3.95 3.69 1ughE1 SER 94 HB3 -0.19 0.16 0.11 -0.04 3.93 3.97 1ughE1 GLY 95 H -0.21 0.18 -0.46 -0.55 8.43 7.40 1ughE1 GLY 95 HA2 -0.12 0.05 0.37 -0.51 4.01 3.79 1ughE1 GLY 95 HA3 -0.09 0.07 0.23 -0.51 4.01 3.71 1ughE1 GLU 96 H -0.41 0.64 -0.32 -0.55 8.60 7.96 1ughE1 GLU 96 HA 0.03 0.07 0.64 -0.75 4.29 4.27 1ughE1 GLU 96 HB2 -0.10 0.16 0.11 -0.04 2.09 2.23 1ughE1 GLU 96 HB3 0.26 -0.09 0.04 -0.04 1.99 2.15 1ughE1 GLU 96 HG2 0.05 0.07 0.04 -0.04 2.34 2.46 1ughE1 GLU 96 HG3 0.30 -0.01 0.05 -0.04 2.34 2.64 1ughE1 PHE 97 H -0.71 0.36 -0.09 -0.55 8.34 7.35 1ughE1 PHE 97 HA -1.15 0.02 0.28 -0.75 4.62 3.01 1ughE1 PHE 97 HB2 -0.26 0.12 0.07 -0.04 3.15 3.04 1ughE1 PHE 97 HB3 -0.27 -0.00 0.06 -0.04 3.06 2.81 1ughE1 PHE 97 HD2 -1.03 -0.01 -0.07 -0.04 7.28 6.13 1ughE1 PHE 97 HE2 -0.51 -0.02 -0.07 -0.04 7.38 6.74 1ughE1 PHE 97 HZ -1.59 -0.04 -0.14 -0.04 7.32 5.50 1ughE1 GLY 98 H -0.07 0.18 -0.42 -0.55 8.43 7.57 1ughE1 GLY 98 HA2 0.02 0.15 0.65 -0.51 4.01 4.32 1ughE1 GLY 98 HA3 -0.01 0.01 0.22 -0.51 4.01 3.73 1ughE1 LYS 99 H -0.01 0.26 -0.20 -0.55 8.42 7.91 1ughE1 LYS 99 HA 0.07 0.13 0.55 -0.75 4.32 4.32 1ughE1 LYS 99 HB2 0.11 0.05 0.17 -0.04 1.87 2.16 1ughE1 LYS 99 HB3 0.28 -0.10 0.11 -0.04 1.79 2.04 1ughE1 LYS 99 HG2 0.10 0.01 0.07 -0.04 1.46 1.59 1ughE1 LYS 99 HG3 0.07 0.20 0.19 -0.04 1.46 1.88 1ughE1 LYS 99 HD2 0.36 -0.03 0.07 -0.04 1.69 2.06 1ughE1 LYS 99 HD3 0.28 -0.08 0.05 -0.04 1.68 1.89 1ughE1 LYS 99 HE2 0.11 -0.03 -0.01 -0.04 2.99 3.02 1ughE1 LYS 99 HE3 0.09 -0.01 0.02 -0.04 2.99 3.04 1ughE1 PRO 100 HA 0.02 0.10 0.42 -0.51 4.44 4.46 1ughE1 PRO 100 HB2 0.07 -0.01 0.09 -0.04 2.28 2.39 1ughE1 PRO 100 HB3 0.03 0.05 0.09 -0.04 2.02 2.16 1ughE1 PRO 100 HG2 0.05 0.05 0.11 -0.04 2.03 2.19 1ughE1 PRO 100 HG3 0.03 0.11 0.12 -0.04 2.03 2.25 1ughE1 PRO 100 HD2 0.10 0.06 0.24 -0.04 3.68 4.04 1ughE1 PRO 100 HD3 0.06 0.25 0.30 -0.04 3.65 4.22 1ughE1 TYR 101 H 0.25 0.16 -0.16 -0.55 8.29 7.99 1ughE1 TYR 101 HA -0.01 0.08 0.35 -0.75 4.56 4.23 1ughE1 TYR 101 HB2 0.02 -0.00 0.07 -0.04 3.06 3.11 1ughE1 TYR 101 HB3 0.05 0.02 0.10 -0.04 2.98 3.10 1ughE1 TYR 101 HD2 0.08 -0.06 -0.05 -0.04 7.15 7.07 1ughE1 TYR 101 HE2 0.25 0.04 -0.01 -0.04 6.85 7.10 1ughE1 PHE 102 H -0.47 0.30 -0.38 -0.55 8.34 7.23 1ughE1 PHE 102 HA -0.62 -0.00 0.43 -0.75 4.62 3.67 1ughE1 PHE 102 HB2 -0.91 -0.02 0.07 -0.04 3.15 2.25 1ughE1 PHE 102 HB3 -0.32 0.24 0.02 -0.04 3.06 2.95 1ughE1 PHE 102 HD2 -0.25 0.06 -0.12 -0.04 7.28 6.93 1ughE1 PHE 102 HE2 -0.78 -0.00 -0.05 -0.04 7.38 6.50 1ughE1 PHE 102 HZ -0.38 0.01 -0.07 -0.04 7.32 6.85 1ughE1 ILE 103 H -0.05 0.37 -0.08 -0.55 8.25 7.94 1ughE1 ILE 103 HA -0.06 0.07 0.47 -0.75 4.18 3.91 1ughE1 ILE 103 HB -0.02 0.02 0.11 -0.04 1.89 1.96 1ughE1 ILE 103 HG12 0.03 0.04 0.02 -0.04 1.49 1.54 1ughE1 ILE 103 HG13 0.03 0.16 -0.15 -0.04 1.21 1.21 1ughE1 ILE 103 HG23 -0.03 -0.01 -0.06 -0.04 0.93 0.79 1ughE1 ILE 103 HD13 0.01 -0.02 -0.05 -0.04 0.88 0.78 1ughE1 LYS 104 H -0.09 0.62 -0.14 -0.55 8.42 8.25 1ughE1 LYS 104 HA -0.06 0.03 0.44 -0.75 4.32 3.97 1ughE1 LYS 104 HB2 -0.06 0.11 0.12 -0.04 1.87 2.00 1ughE1 LYS 104 HB3 -0.06 -0.03 0.01 -0.04 1.79 1.67 1ughE1 LYS 104 HG2 -0.02 -0.03 0.02 -0.04 1.46 1.38 1ughE1 LYS 104 HG3 -0.02 0.15 0.05 -0.04 1.46 1.59 1ughE1 LYS 104 HD2 0.01 -0.05 -0.12 -0.04 1.69 1.49 1ughE1 LYS 104 HD3 -0.02 -0.00 -0.02 -0.04 1.68 1.60 1ughE1 LYS 104 HE2 -0.00 0.00 -0.02 -0.04 2.99 2.93 1ughE1 LYS 104 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.90 1ughE1 LEU 105 H -0.27 0.39 -0.19 -0.55 8.37 7.75 1ughE1 LEU 105 HA -0.26 0.07 0.52 -0.75 4.35 3.92 1ughE1 LEU 105 HB2 -0.41 0.15 0.27 -0.04 1.64 1.62 1ughE1 LEU 105 HB3 -0.71 0.09 0.25 -0.04 1.64 1.23 1ughE1 LEU 105 HG -1.16 0.03 -0.30 -0.04 1.64 0.18 1ughE1 LEU 105 HD13 -0.92 -0.04 -0.06 -0.04 0.93 -0.13 1ughE1 LEU 105 HD23 -1.48 -0.07 -0.17 -0.04 0.89 -0.87 1ughE1 MET 106 H -0.46 0.61 -0.14 -0.55 8.47 7.94 1ughE1 MET 106 HA -0.29 -0.02 0.43 -0.75 4.52 3.89 1ughE1 MET 106 HB2 -0.21 0.14 0.15 -0.04 2.15 2.19 1ughE1 MET 106 HB3 -0.16 -0.05 0.03 -0.04 2.03 1.81 1ughE1 MET 106 HG2 -0.90 0.23 0.11 -0.04 2.63 2.02 1ughE1 MET 106 HG3 -0.22 0.01 0.02 -0.04 2.56 2.32 1ughE1 MET 106 HE3 -0.73 -0.01 -0.11 -0.04 2.10 1.21 1ughE1 GLY 107 H -0.13 0.45 -0.28 -0.55 8.43 7.92 1ughE1 GLY 107 HA2 -0.06 0.01 0.40 -0.51 4.01 3.85 1ughE1 GLY 107 HA3 -0.05 0.06 0.32 -0.51 4.01 3.84 1ughE1 PHE 108 H 0.04 0.66 -0.05 -0.55 8.34 8.44 1ughE1 PHE 108 HA -0.11 -0.01 0.41 -0.75 4.62 4.15 1ughE1 PHE 108 HB2 -0.13 -0.02 0.12 -0.04 3.15 3.08 1ughE1 PHE 108 HB3 -0.21 0.14 0.23 -0.04 3.06 3.17 1ughE1 PHE 108 HD2 -0.21 0.03 -0.03 -0.04 7.28 7.03 1ughE1 PHE 108 HE2 -0.50 -0.03 -0.06 -0.04 7.38 6.75 1ughE1 PHE 108 HZ -0.33 0.00 -0.07 -0.04 7.32 6.89 1ughE1 VAL 109 H -0.05 0.64 -0.12 -0.55 8.24 8.16 1ughE1 VAL 109 HA -0.35 -0.04 0.39 -0.75 4.13 3.38 1ughE1 VAL 109 HB -0.07 0.08 0.16 -0.04 2.12 2.26 1ughE1 VAL 109 HG13 0.09 -0.02 -0.15 -0.04 0.97 0.86 1ughE1 VAL 109 HG23 0.08 0.05 0.00 -0.04 0.95 1.04 1ughE1 ALA 110 H -0.10 0.70 -0.06 -0.55 8.40 8.40 1ughE1 ALA 110 HA -0.06 -0.03 0.31 -0.75 4.34 3.80 1ughE1 ALA 110 HB3 -0.06 0.02 0.10 -0.04 1.41 1.42 1ughE1 GLU 111 H -0.16 0.47 -0.38 -0.55 8.60 7.99 1ughE1 GLU 111 HA -0.12 -0.01 0.39 -0.75 4.29 3.79 1ughE1 GLU 111 HB2 -0.09 0.18 0.13 -0.04 2.09 2.27 1ughE1 GLU 111 HB3 -0.23 0.12 0.19 -0.04 1.99 2.03 1ughE1 GLU 111 HG2 -0.00 -0.04 -0.13 -0.04 2.34 2.12 1ughE1 GLU 111 HG3 -0.00 -0.04 0.01 -0.04 2.34 2.27 1ughE1 GLU 112 H -0.38 0.58 0.01 -0.55 8.60 8.27 1ughE1 GLU 112 HA -0.10 -0.04 0.43 -0.75 4.29 3.82 1ughE1 GLU 112 HB2 -0.37 0.15 0.13 -0.04 2.09 1.96 1ughE1 GLU 112 HB3 -0.16 -0.10 -0.01 -0.04 1.99 1.67 1ughE1 GLU 112 HG2 -0.42 -0.04 0.02 -0.04 2.34 1.86 1ughE1 GLU 112 HG3 -1.21 0.10 0.02 -0.04 2.34 1.21 1ughE1 ARG 113 H -0.14 0.47 -0.38 -0.55 8.46 7.85 1ughE1 ARG 113 HA -0.05 0.14 0.40 -0.75 4.34 4.08 1ughE1 ARG 113 HB2 -0.06 0.11 0.12 -0.04 1.90 2.03 1ughE1 ARG 113 HB3 -0.03 -0.08 0.21 -0.04 1.80 1.86 1ughE1 ARG 113 HG2 -0.02 -0.10 -0.04 -0.04 1.67 1.48 1ughE1 ARG 113 HG3 -0.06 0.31 0.01 -0.04 1.67 1.89 1ughE1 ARG 113 HD2 0.03 -0.06 -0.14 -0.04 3.22 3.01 1ughE1 ARG 113 HD3 0.00 -0.01 -0.07 -0.04 3.22 3.10 1ughE1 LYS 114 H -0.23 0.07 -0.72 -0.55 8.42 6.99 1ughE1 LYS 114 HA -0.12 0.12 0.87 -0.75 4.32 4.43 1ughE1 LYS 114 HB2 -1.28 0.02 0.08 -0.04 1.87 0.64 1ughE1 LYS 114 HB3 -0.27 -0.09 0.08 -0.04 1.79 1.47 1ughE1 LYS 114 HG2 -0.14 -0.07 -0.05 -0.04 1.46 1.16 1ughE1 LYS 114 HG3 -0.23 0.15 -0.19 -0.04 1.46 1.15 1ughE1 LYS 114 HD2 -0.35 0.10 0.10 -0.04 1.69 1.50 1ughE1 LYS 114 HD3 -0.12 -0.11 0.01 -0.04 1.68 1.42 1ughE1 LYS 114 HE2 -0.06 -0.07 -0.05 -0.04 2.99 2.77 1ughE1 LYS 114 HE3 -0.11 0.18 -0.14 -0.04 2.99 2.88 1ughE1 HIS 115 H -0.22 0.16 0.21 -0.55 8.41 8.01 1ughE1 HIS 115 HA -0.02 0.18 0.90 -0.75 4.63 4.94 1ughE1 HIS 115 HB2 0.21 0.00 0.03 -0.04 3.26 3.46 1ughE1 HIS 115 HB3 0.00 -0.04 0.14 -0.04 3.20 3.26 1ughE1 HIS 115 HD2 0.05 -0.02 -0.04 -0.04 6.97 6.92 1ughE1 HIS 115 HE1 0.00 -0.01 -0.05 -0.04 7.75 7.65 1ughE1 TYR 116 H 0.13 0.61 0.27 -0.55 8.29 8.75 1ughE1 TYR 116 HA -0.01 0.11 0.68 -0.75 4.56 4.58 1ughE1 TYR 116 HB2 -0.03 0.04 -0.00 -0.04 3.06 3.02 1ughE1 TYR 116 HB3 -0.05 -0.01 -0.05 -0.04 2.98 2.83 1ughE1 TYR 116 HD2 0.03 -0.07 -0.17 -0.04 7.15 6.90 1ughE1 TYR 116 HE2 0.05 -0.02 -0.02 -0.04 6.85 6.81 1ughE1 THR 117 H -0.02 0.16 0.11 -0.55 8.28 7.98 1ughE1 THR 117 HA -0.10 0.16 0.63 -0.75 4.39 4.32 1ughE1 THR 117 HB -0.37 -0.10 0.04 -0.04 4.32 3.85 1ughE1 THR 117 HG23 -0.09 0.02 0.00 -0.04 1.22 1.11 1ughE1 VAL 118 H -0.15 0.27 0.10 -0.55 8.24 7.91 1ughE1 VAL 118 HA -0.24 0.11 1.17 -0.75 4.13 4.41 1ughE1 VAL 118 HB -0.02 0.03 -0.01 -0.04 2.12 2.08 1ughE1 VAL 118 HG13 0.06 0.03 -0.22 -0.04 0.97 0.80 1ughE1 VAL 118 HG23 0.01 0.02 -0.38 -0.04 0.95 0.55 1ughE1 TYR 119 H -0.10 0.62 0.28 -0.55 8.29 8.54 1ughE1 TYR 119 HA -0.02 0.12 0.74 -0.75 4.56 4.64 1ughE1 TYR 119 HB2 -0.03 -0.04 -0.01 -0.04 3.06 2.93 1ughE1 TYR 119 HB3 -0.02 0.01 0.01 -0.04 2.98 2.94 1ughE1 TYR 119 HD2 -0.03 0.00 -0.17 -0.04 7.15 6.91 1ughE1 TYR 119 HE2 -0.11 0.04 -0.24 -0.04 6.85 6.50 1ughE1 PRO 120 HA 0.13 0.06 0.31 -0.51 4.44 4.43 1ughE1 PRO 120 HB2 -0.08 0.14 -0.26 -0.04 2.28 2.04 1ughE1 PRO 120 HB3 -0.02 0.05 -0.18 -0.04 2.02 1.83 1ughE1 PRO 120 HG2 -0.11 0.19 0.05 -0.04 2.03 2.12 1ughE1 PRO 120 HG3 -0.05 -0.22 -0.06 -0.04 2.03 1.66 1ughE1 PRO 120 HD2 -0.08 0.09 0.22 -0.04 3.68 3.87 1ughE1 PRO 120 HD3 -0.07 0.19 0.58 -0.04 3.65 4.31 1ughE1 PRO 121 HA 0.05 0.20 0.51 -0.51 4.44 4.68 1ughE1 PRO 121 HB2 0.13 -0.05 -0.02 -0.04 2.28 2.29 1ughE1 PRO 121 HB3 0.09 0.06 0.12 -0.04 2.02 2.25 1ughE1 PRO 121 HG2 -0.26 -0.03 0.01 -0.04 2.03 1.70 1ughE1 PRO 121 HG3 0.02 0.07 0.06 -0.04 2.03 2.14 1ughE1 PRO 121 HD2 -0.01 0.15 0.20 -0.04 3.68 3.97 1ughE1 PRO 121 HD3 0.10 0.12 0.15 -0.04 3.65 3.97 1ughE1 PRO 122 HA 0.09 0.09 0.33 -0.51 4.44 4.44 1ughE1 PRO 122 HB2 0.17 -0.05 0.09 -0.04 2.28 2.45 1ughE1 PRO 122 HB3 0.27 0.06 0.06 -0.04 2.02 2.37 1ughE1 PRO 122 HG2 0.11 0.07 0.10 -0.04 2.03 2.26 1ughE1 PRO 122 HG3 0.09 0.10 0.12 -0.04 2.03 2.30 1ughE1 PRO 122 HD2 0.10 0.07 0.16 -0.04 3.68 3.97 1ughE1 PRO 122 HD3 0.06 0.20 0.27 -0.04 3.65 4.14 1ughE1 HIS 123 H -0.00 0.12 -0.18 -0.55 8.41 7.80 1ughE1 HIS 123 HA -1.19 0.10 0.49 -0.75 4.63 3.27 1ughE1 HIS 123 HB2 -0.81 0.01 0.14 -0.04 3.26 2.56 1ughE1 HIS 123 HB3 -0.92 -0.02 0.07 -0.04 3.20 2.30 1ughE1 HIS 123 HD2 -0.16 -0.00 -0.04 -0.04 6.97 6.73 1ughE1 HIS 123 HE1 -0.06 0.00 -0.04 -0.04 7.75 7.61 1ughE1 GLN 124 H -0.28 0.60 -0.56 -0.55 8.47 7.68 1ughE1 GLN 124 HA -0.23 0.13 0.76 -0.75 4.36 4.27 1ughE1 GLN 124 HB2 -0.31 0.08 -0.05 -0.04 2.15 1.83 1ughE1 GLN 124 HB3 -0.16 -0.05 -0.00 -0.04 2.02 1.76 1ughE1 GLN 124 HG2 -0.25 0.06 -0.00 -0.04 2.40 2.16 1ughE1 GLN 124 HG3 -1.16 -0.08 -0.48 -0.04 2.39 0.63 1ughE1 GLN 124 HE21 -0.03 -0.00 0.01 -0.04 6.97 6.91 1ughE1 GLN 124 HE22 -0.05 0.01 -0.01 -0.04 7.69 7.61 1ughE1 VAL 125 H -0.15 0.38 -0.01 -0.55 8.24 7.92 1ughE1 VAL 125 HA -0.25 0.15 0.68 -0.75 4.13 3.96 1ughE1 VAL 125 HB -0.44 0.08 0.13 -0.04 2.12 1.85 1ughE1 VAL 125 HG13 -0.96 -0.01 -0.11 -0.04 0.97 -0.15 1ughE1 VAL 125 HG23 -0.10 0.03 -0.12 -0.04 0.95 0.72 1ughE1 PHE 126 H -0.11 0.21 -0.06 -0.55 8.34 7.82 1ughE1 PHE 126 HA -0.59 0.20 0.88 -0.75 4.62 4.36 1ughE1 PHE 126 HB2 -0.34 0.43 0.25 -0.04 3.15 3.45 1ughE1 PHE 126 HB3 -1.08 -0.14 0.21 -0.04 3.06 2.00 1ughE1 PHE 126 HD2 0.19 0.09 -0.03 -0.04 7.28 7.49 1ughE1 PHE 126 HE2 0.47 0.00 -0.06 -0.04 7.38 7.75 1ughE1 PHE 126 HZ 0.42 -0.01 -0.07 -0.04 7.32 7.61 1ughE1 THR 127 H -0.15 0.30 -0.45 -0.55 8.28 7.43 1ughE1 THR 127 HA -0.16 0.06 0.33 -0.75 4.39 3.87 1ughE1 THR 127 HB -0.09 0.07 0.07 -0.04 4.32 4.33 1ughE1 THR 127 HG23 -0.05 -0.01 -0.03 -0.04 1.22 1.08 1ughE1 TRP 128 H 0.02 0.26 -0.20 -0.55 7.97 7.50 1ughE1 TRP 128 HA -0.19 0.04 0.44 -0.75 4.62 4.16 1ughE1 TRP 128 HB2 -0.30 -0.03 -0.01 -0.04 3.23 2.86 1ughE1 TRP 128 HB3 -0.17 0.11 0.16 -0.04 3.23 3.28 1ughE1 TRP 128 HD1 -0.18 0.34 0.17 -0.04 7.22 7.50 1ughE1 TRP 128 HE1 -0.08 0.18 0.15 -0.04 10.20 10.41 1ughE1 TRP 128 HE3 -0.87 0.02 -0.25 -0.04 7.59 6.45 1ughE1 TRP 128 HZ2 0.54 0.00 -0.03 -0.04 7.44 7.91 1ughE1 TRP 128 HZ3 -0.10 0.02 -0.08 -0.04 7.13 6.92 1ughE1 TRP 128 HH2 0.23 0.00 -0.06 -0.04 7.19 7.32 1ughE1 THR 129 H -1.32 0.44 -0.29 -0.55 8.28 6.56 1ughE1 THR 129 HA -2.15 0.13 0.52 -0.75 4.39 2.14 1ughE1 THR 129 HB -1.40 -0.10 0.17 -0.04 4.32 2.96 1ughE1 THR 129 HG23 -2.52 0.01 0.04 -0.04 1.22 -1.29 1ughE1 GLN 130 H -0.37 0.39 -0.24 -0.55 8.47 7.70 1ughE1 GLN 130 HA -0.07 0.06 0.75 -0.75 4.36 4.34 1ughE1 GLN 130 HB2 -0.09 0.12 0.05 -0.04 2.15 2.19 1ughE1 GLN 130 HB3 -0.02 -0.02 0.06 -0.04 2.02 1.99 1ughE1 GLN 130 HG2 -0.05 -0.09 -0.19 -0.04 2.40 2.03 1ughE1 GLN 130 HG3 -0.21 0.01 -0.16 -0.04 2.39 1.99 1ughE1 GLN 130 HE21 0.11 0.06 -0.04 -0.04 6.97 7.06 1ughE1 GLN 130 HE22 0.12 -0.18 -0.28 -0.04 7.69 7.31 1ughE1 MET 131 H -0.09 0.24 -0.18 -0.55 8.47 7.89 1ughE1 MET 131 HA 0.04 0.07 0.52 -0.75 4.52 4.39 1ughE1 MET 131 HB2 0.05 0.09 0.05 -0.04 2.15 2.29 1ughE1 MET 131 HB3 0.09 -0.04 -0.28 -0.04 2.03 1.76 1ughE1 MET 131 HG2 -0.00 0.16 -0.03 -0.04 2.63 2.72 1ughE1 MET 131 HG3 0.05 -0.11 -0.05 -0.04 2.56 2.42 1ughE1 MET 131 HE3 0.03 -0.01 -0.13 -0.04 2.10 1.94 1ughE1 CYS 132 H 0.17 0.26 -0.19 -0.55 8.50 8.19 1ughE1 CYS 132 HA 0.15 0.09 0.39 -0.75 4.58 4.46 1ughE1 CYS 132 HB2 0.15 -0.05 0.05 -0.04 2.97 3.08 1ughE1 CYS 132 HB3 0.14 0.22 -0.13 -0.04 2.97 3.16 1ughE1 ASP 133 H 0.14 0.18 0.08 -0.55 8.40 8.25 1ughE1 ASP 133 HA 0.16 0.03 0.53 -0.75 4.63 4.60 1ughE1 ASP 133 HB2 0.06 0.09 0.10 -0.04 2.71 2.92 1ughE1 ASP 133 HB3 0.01 -0.01 -0.02 -0.04 2.70 2.65 1ughE1 ILE 134 H -0.64 0.06 0.10 -0.55 8.25 7.21 1ughE1 ILE 134 HA -1.35 0.13 0.28 -0.75 4.18 2.49 1ughE1 ILE 134 HB -2.27 -0.08 -0.02 -0.04 1.89 -0.53 1ughE1 ILE 134 HG12 -0.63 0.08 -0.14 -0.04 1.49 0.76 1ughE1 ILE 134 HG13 -1.24 0.00 0.03 -0.04 1.21 -0.03 1ughE1 ILE 134 HG23 -0.58 0.02 -0.08 -0.04 0.93 0.25 1ughE1 ILE 134 HD13 -1.35 0.00 -0.04 -0.04 0.88 -0.55 1ughE1 LYS 135 H -0.20 -0.03 -0.24 -0.55 8.42 7.40 1ughE1 LYS 135 HA -0.03 0.22 0.43 -0.75 4.32 4.19 1ughE1 LYS 135 HB2 -0.01 0.09 0.11 -0.04 1.87 2.02 1ughE1 LYS 135 HB3 -0.02 0.01 0.05 -0.04 1.79 1.79 1ughE1 LYS 135 HG2 -0.01 0.01 0.00 -0.04 1.46 1.42 1ughE1 LYS 135 HG3 -0.07 -0.20 0.00 -0.04 1.46 1.16 1ughE1 LYS 135 HD2 -0.01 0.05 -0.34 -0.04 1.69 1.35 1ughE1 LYS 135 HD3 0.00 0.08 -0.13 -0.04 1.68 1.58 1ughE1 LYS 135 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.92 1ughE1 LYS 135 HE3 0.01 -0.08 -0.04 -0.04 2.99 2.84 1ughE1 ASP 136 H -0.03 0.33 -0.59 -0.55 8.40 7.57 1ughE1 ASP 136 HA 0.01 0.25 0.79 -0.75 4.63 4.93 1ughE1 ASP 136 HB2 0.06 -0.04 0.04 -0.04 2.71 2.73 1ughE1 ASP 136 HB3 0.04 0.07 0.09 -0.04 2.70 2.86 1ughE1 VAL 137 H 0.01 0.24 -0.24 -0.55 8.24 7.70 1ughE1 VAL 137 HA 0.09 0.01 0.44 -0.75 4.13 3.93 1ughE1 VAL 137 HB 0.05 0.10 0.09 -0.04 2.12 2.32 1ughE1 VAL 137 HG13 0.05 -0.03 -0.21 -0.04 0.97 0.74 1ughE1 VAL 137 HG23 0.29 -0.02 -0.04 -0.04 0.95 1.13 1ughE1 LYS 138 H 0.01 0.60 0.45 -0.55 8.42 8.92 1ughE1 LYS 138 HA -0.02 0.21 0.95 -0.75 4.32 4.71 1ughE1 LYS 138 HB2 -0.03 -0.00 0.06 -0.04 1.87 1.85 1ughE1 LYS 138 HB3 -0.02 -0.06 -0.01 -0.04 1.79 1.66 1ughE1 LYS 138 HG2 0.00 0.02 -0.12 -0.04 1.46 1.31 1ughE1 LYS 138 HG3 0.00 0.21 -0.22 -0.04 1.46 1.41 1ughE1 LYS 138 HD2 -0.02 -0.04 -0.07 -0.04 1.69 1.52 1ughE1 LYS 138 HD3 -0.01 -0.09 -0.01 -0.04 1.68 1.53 1ughE1 LYS 138 HE2 -0.03 0.20 0.13 -0.04 2.99 3.26 1ughE1 LYS 138 HE3 -0.06 -0.15 -0.03 -0.04 2.99 2.70 1ughE1 VAL 139 H -0.03 0.42 0.37 -0.55 8.24 8.44 1ughE1 VAL 139 HA -0.11 0.29 1.02 -0.75 4.13 4.58 1ughE1 VAL 139 HB 0.00 -0.10 0.04 -0.04 2.12 2.02 1ughE1 VAL 139 HG13 0.09 -0.01 -0.15 -0.04 0.97 0.85 1ughE1 VAL 139 HG23 0.00 0.01 -0.19 -0.04 0.95 0.73 1ughE1 VAL 140 H -0.26 0.72 0.35 -0.55 8.24 8.50 1ughE1 VAL 140 HA -0.11 0.21 1.04 -0.75 4.13 4.53 1ughE1 VAL 140 HB -0.79 -0.03 0.07 -0.04 2.12 1.33 1ughE1 VAL 140 HG13 -0.05 -0.02 -0.18 -0.04 0.97 0.67 1ughE1 VAL 140 HG23 -0.47 0.01 -0.28 -0.04 0.95 0.17 1ughE1 ILE 141 H -0.03 0.82 0.30 -0.55 8.25 8.79 1ughE1 ILE 141 HA -0.26 0.25 0.97 -0.75 4.18 4.39 1ughE1 ILE 141 HB 0.09 -0.04 0.09 -0.04 1.89 1.99 1ughE1 ILE 141 HG12 -0.32 0.03 -0.06 -0.04 1.49 1.11 1ughE1 ILE 141 HG13 0.01 -0.02 -0.35 -0.04 1.21 0.81 1ughE1 ILE 141 HG23 -0.19 -0.01 -0.13 -0.04 0.93 0.56 1ughE1 ILE 141 HD13 0.29 -0.01 -0.14 -0.04 0.88 0.98 1ughE1 LEU 142 H -0.13 0.31 0.18 -0.55 8.37 8.18 1ughE1 LEU 142 HA -0.06 0.37 1.03 -0.75 4.35 4.94 1ughE1 LEU 142 HB2 -0.00 -0.07 0.10 -0.04 1.64 1.63 1ughE1 LEU 142 HB3 0.01 0.04 0.04 -0.04 1.64 1.69 1ughE1 LEU 142 HG 0.04 -0.03 -0.24 -0.04 1.64 1.38 1ughE1 LEU 142 HD13 0.04 0.01 -0.15 -0.04 0.93 0.78 1ughE1 LEU 142 HD23 -0.01 0.01 -0.14 -0.04 0.89 0.71 1ughE1 GLY 143 H -0.10 0.72 0.35 -0.55 8.43 8.85 1ughE1 GLY 143 HA2 -0.12 0.18 0.87 -0.51 4.01 4.43 1ughE1 GLY 143 HA3 -0.29 -0.07 0.29 -0.51 4.01 3.43 1ughE1 GLN 144 H -0.28 0.14 0.07 -0.55 8.47 7.85 1ughE1 GLN 144 HA -0.20 0.16 0.87 -0.75 4.36 4.44 1ughE1 GLN 144 HB2 -0.29 0.04 0.24 -0.04 2.15 2.10 1ughE1 GLN 144 HB3 -0.43 0.01 0.19 -0.04 2.02 1.74 1ughE1 GLN 144 HG2 -0.86 0.04 -0.06 -0.04 2.40 1.48 1ughE1 GLN 144 HG3 -0.16 -0.03 -0.22 -0.04 2.39 1.93 1ughE1 GLN 144 HE21 -0.16 -0.00 0.03 -0.04 6.97 6.80 1ughE1 GLN 144 HE22 -0.02 -0.06 -0.00 -0.04 7.69 7.57 1ughE1 ASP 145 H -0.23 0.09 0.19 -0.55 8.40 7.90 1ughE1 ASP 145 HA -0.16 0.47 0.93 -0.75 4.63 5.12 1ughE1 ASP 145 HB2 -0.06 0.19 0.11 -0.04 2.71 2.90 1ughE1 ASP 145 HB3 -0.08 -0.10 0.06 -0.04 2.70 2.53 1ughE1 PRO 146 HA -0.27 0.04 0.46 -0.51 4.44 4.16 1ughE1 PRO 146 HB2 -0.03 0.07 -0.28 -0.04 2.28 2.00 1ughE1 PRO 146 HB3 -0.09 -0.04 -0.03 -0.04 2.02 1.83 1ughE1 PRO 146 HG2 -0.11 0.17 -0.44 -0.04 2.03 1.61 1ughE1 PRO 146 HG3 -0.18 0.07 -0.13 -0.04 2.03 1.76 1ughE1 PRO 146 HD2 -0.08 0.05 -0.24 -0.04 3.68 3.37 1ughE1 PRO 146 HD3 -0.15 0.36 0.07 -0.04 3.65 3.89 1ughE1 TYR 147 H -0.11 0.12 0.14 -0.55 8.29 7.89 1ughE1 TYR 147 HA -0.25 0.04 0.48 -0.75 4.56 4.07 1ughE1 TYR 147 HB2 -0.14 -0.11 0.23 -0.04 3.06 2.99 1ughE1 TYR 147 HB3 -0.18 0.04 0.04 -0.04 2.98 2.83 1ughE1 TYR 147 HD2 -0.13 0.00 -0.00 -0.04 7.15 6.98 1ughE1 TYR 147 HE2 -0.03 0.04 -0.24 -0.04 6.85 6.57 1ughE1 HIS 148 H -0.52 0.13 0.11 -0.55 8.41 7.59 1ughE1 HIS 148 HA 0.19 0.20 0.40 -0.75 4.63 4.67 1ughE1 HIS 148 HB2 0.05 -0.34 0.19 -0.04 3.26 3.12 1ughE1 HIS 148 HB3 0.04 0.09 -0.14 -0.04 3.20 3.15 1ughE1 HIS 148 HD2 0.10 0.05 -0.18 -0.04 6.97 6.91 1ughE1 HIS 148 HE1 0.03 0.01 0.01 -0.04 7.75 7.76 1ughE1 GLY 149 H -0.13 0.29 -0.46 -0.55 8.43 7.58 1ughE1 GLY 149 HA2 -0.02 0.21 0.88 -0.51 4.01 4.57 1ughE1 GLY 149 HA3 -0.02 0.05 0.18 -0.51 4.01 3.70 1ughE1 PRO 150 HA -0.41 0.00 0.44 -0.51 4.44 3.97 1ughE1 PRO 150 HB2 -0.00 0.08 -0.02 -0.04 2.28 2.30 1ughE1 PRO 150 HB3 0.11 0.04 0.10 -0.04 2.02 2.22 1ughE1 PRO 150 HG2 0.01 0.05 0.09 -0.04 2.03 2.14 1ughE1 PRO 150 HG3 0.10 0.07 0.07 -0.04 2.03 2.23 1ughE1 PRO 150 HD2 0.07 0.09 0.23 -0.04 3.68 4.02 1ughE1 PRO 150 HD3 0.10 0.15 0.15 -0.04 3.65 4.01 1ughE1 ASN 151 H -0.19 0.13 0.15 -0.55 8.53 8.08 1ughE1 ASN 151 HA -0.10 0.03 0.33 -0.75 4.76 4.27 1ughE1 ASN 151 HB2 -0.08 0.25 -0.05 -0.04 2.88 2.96 1ughE1 ASN 151 HB3 -0.08 0.04 0.13 -0.04 2.79 2.83 1ughE1 ASN 151 HD21 -0.03 -0.02 -0.01 -0.04 7.03 6.93 1ughE1 ASN 151 HD22 -0.04 0.03 -0.01 -0.04 7.74 7.67 1ughE1 GLN 152 H -0.26 0.23 -0.42 -0.55 8.47 7.47 1ughE1 GLN 152 HA -0.15 0.18 0.79 -0.75 4.36 4.43 1ughE1 GLN 152 HB2 -0.18 0.02 0.16 -0.04 2.15 2.11 1ughE1 GLN 152 HB3 -0.29 -0.06 0.07 -0.04 2.02 1.70 1ughE1 GLN 152 HG2 -0.27 0.06 -0.07 -0.04 2.40 2.08 1ughE1 GLN 152 HG3 -0.18 0.16 -0.19 -0.04 2.39 2.13 1ughE1 GLN 152 HE21 -0.24 -0.08 -0.03 -0.04 6.97 6.58 1ughE1 GLN 152 HE22 -0.39 0.11 -0.05 -0.04 7.69 7.32 1ughE1 ALA 153 H -0.07 0.15 0.18 -0.55 8.40 8.11 1ughE1 ALA 153 HA 0.17 0.08 0.44 -0.75 4.34 4.28 1ughE1 ALA 153 HB3 0.01 -0.06 0.16 -0.04 1.41 1.47 1ughE1 HIS 154 H 0.08 0.06 0.22 -0.55 8.41 8.22 1ughE1 HIS 154 HA -0.09 0.16 0.61 -0.75 4.63 4.56 1ughE1 HIS 154 HB2 -0.09 0.01 0.20 -0.04 3.26 3.35 1ughE1 HIS 154 HB3 -0.06 0.14 -0.10 -0.04 3.20 3.14 1ughE1 HIS 154 HD2 0.01 0.17 -0.21 -0.04 6.97 6.89 1ughE1 HIS 154 HE1 -0.00 -0.06 -0.06 -0.04 7.75 7.59 1ughE1 GLY 155 H -0.09 -0.00 0.14 -0.55 8.43 7.94 1ughE1 GLY 155 HA2 -0.08 0.10 0.38 -0.51 4.01 3.90 1ughE1 GLY 155 HA3 -0.10 0.14 0.57 -0.51 4.01 4.12 1ughE1 LEU 156 H -0.22 0.13 -0.00 -0.55 8.37 7.73 1ughE1 LEU 156 HA -0.05 0.32 0.85 -0.75 4.35 4.72 1ughE1 LEU 156 HB2 -0.21 -0.09 -0.02 -0.04 1.64 1.27 1ughE1 LEU 156 HB3 -0.00 0.07 0.04 -0.04 1.64 1.70 1ughE1 LEU 156 HG -0.38 0.04 -0.33 -0.04 1.64 0.93 1ughE1 LEU 156 HD13 0.00 -0.01 -0.15 -0.04 0.93 0.74 1ughE1 LEU 156 HD23 0.04 0.07 -0.06 -0.04 0.89 0.89 1ughE1 CYS 157 H -0.07 0.39 -0.04 -0.55 8.50 8.24 1ughE1 CYS 157 HA -0.22 0.04 0.41 -0.75 4.58 4.05 1ughE1 CYS 157 HB2 -0.38 -0.10 -0.09 -0.04 2.97 2.36 1ughE1 CYS 157 HB3 -0.19 0.01 -0.40 -0.04 2.97 2.35 1ughE1 PHE 158 H -0.36 0.09 0.07 -0.55 8.34 7.58 1ughE1 PHE 158 HA 0.14 -0.06 0.32 -0.75 4.62 4.26 1ughE1 PHE 158 HB2 0.14 0.23 -0.22 -0.04 3.15 3.26 1ughE1 PHE 158 HB3 0.09 0.01 -0.01 -0.04 3.06 3.10 1ughE1 PHE 158 HD2 0.12 0.02 -0.17 -0.04 7.28 7.21 1ughE1 PHE 158 HE2 0.05 0.02 -0.09 -0.04 7.38 7.32 1ughE1 PHE 158 HZ 0.05 0.01 0.01 -0.04 7.32 7.34 1ughE1 SER 159 H 0.17 0.29 -0.98 -0.55 8.46 7.40 1ughE1 SER 159 HA 0.13 0.29 0.65 -0.75 4.49 4.80 1ughE1 SER 159 HB2 0.11 0.00 0.04 -0.04 3.95 4.06 1ughE1 SER 159 HB3 0.08 0.01 -0.06 -0.04 3.93 3.92 1ughE1 VAL 160 H 0.08 0.61 0.15 -0.55 8.24 8.53 1ughE1 VAL 160 HA 0.03 0.20 0.71 -0.75 4.13 4.32 1ughE1 VAL 160 HB -0.14 0.14 -0.04 -0.04 2.12 2.03 1ughE1 VAL 160 HG13 -0.47 -0.04 -0.17 -0.04 0.97 0.25 1ughE1 VAL 160 HG23 -0.06 0.01 -0.10 -0.04 0.95 0.76 1ughE1 GLN 161 H -0.15 0.48 0.17 -0.55 8.47 8.43 1ughE1 GLN 161 HA -0.29 -0.09 0.60 -0.75 4.36 3.83 1ughE1 GLN 161 HB2 -0.28 0.02 0.12 -0.04 2.15 1.97 1ughE1 GLN 161 HB3 -0.79 -0.08 0.09 -0.04 2.02 1.19 1ughE1 GLN 161 HG2 -0.18 0.20 0.06 -0.04 2.40 2.44 1ughE1 GLN 161 HG3 -0.15 0.13 0.04 -0.04 2.39 2.36 1ughE1 GLN 161 HE21 -0.05 -0.07 -0.02 -0.04 6.97 6.78 1ughE1 GLN 161 HE22 -0.09 -0.05 -0.22 -0.04 7.69 7.29 1ughE1 ARG 162 H -0.15 0.01 0.20 -0.55 8.46 7.97 1ughE1 ARG 162 HA -0.05 0.06 0.43 -0.75 4.34 4.03 1ughE1 ARG 162 HB2 -0.12 -0.02 0.15 -0.04 1.90 1.86 1ughE1 ARG 162 HB3 -0.08 0.06 0.02 -0.04 1.80 1.77 1ughE1 ARG 162 HG2 -0.13 0.06 0.07 -0.04 1.67 1.63 1ughE1 ARG 162 HG3 -0.08 -0.05 0.11 -0.04 1.67 1.61 1ughE1 ARG 162 HD2 -0.33 -0.10 0.13 -0.04 3.22 2.88 1ughE1 ARG 162 HD3 -0.22 0.02 0.10 -0.04 3.22 3.08 1ughE1 PRO 163 HA -0.03 -0.01 0.30 -0.51 4.44 4.20 1ughE1 PRO 163 HB2 -0.02 0.03 0.11 -0.04 2.28 2.36 1ughE1 PRO 163 HB3 -0.03 -0.01 0.07 -0.04 2.02 2.02 1ughE1 PRO 163 HG2 -0.03 0.05 -0.14 -0.04 2.03 1.86 1ughE1 PRO 163 HG3 -0.03 -0.00 0.03 -0.04 2.03 1.99 1ughE1 PRO 163 HD2 -0.05 0.12 0.24 -0.04 3.68 3.95 1ughE1 PRO 163 HD3 -0.05 0.07 0.21 -0.04 3.65 3.84 1ughE1 VAL 164 H -0.06 0.42 0.00 -0.55 8.24 8.06 1ughE1 VAL 164 HA -0.05 0.04 0.41 -0.75 4.13 3.78 1ughE1 VAL 164 HB -0.10 0.01 -0.00 -0.04 2.12 1.99 1ughE1 VAL 164 HG13 -0.13 0.01 -0.13 -0.04 0.97 0.68 1ughE1 VAL 164 HG23 -0.09 0.00 -0.13 -0.04 0.95 0.70 1ughE1 PRO 165 HA 0.03 0.13 0.43 -0.51 4.44 4.52 1ughE1 PRO 165 HB2 0.01 0.05 -0.02 -0.04 2.28 2.29 1ughE1 PRO 165 HB3 0.01 0.02 0.11 -0.04 2.02 2.12 1ughE1 PRO 165 HG2 -0.03 -0.03 -0.01 -0.04 2.03 1.91 1ughE1 PRO 165 HG3 -0.01 -0.00 0.05 -0.04 2.03 2.02 1ughE1 PRO 165 HD2 -0.04 0.00 0.19 -0.04 3.68 3.79 1ughE1 PRO 165 HD3 -0.02 0.20 0.22 -0.04 3.65 4.02 1ughE1 PRO 166 HA -0.03 0.09 0.42 -0.51 4.44 4.41 1ughE1 PRO 166 HB2 0.11 -0.05 -0.01 -0.04 2.28 2.29 1ughE1 PRO 166 HB3 -0.03 -0.04 -0.04 -0.04 2.02 1.87 1ughE1 PRO 166 HG2 0.39 0.07 -0.15 -0.04 2.03 2.29 1ughE1 PRO 166 HG3 0.19 0.02 -0.36 -0.04 2.03 1.84 1ughE1 PRO 166 HD2 0.13 0.06 0.12 -0.04 3.68 3.95 1ughE1 PRO 166 HD3 0.12 0.19 0.11 -0.04 3.65 4.03 1ughE1 PRO 167 HA -0.04 0.18 0.51 -0.51 4.44 4.58 1ughE1 PRO 167 HB2 0.07 -0.20 0.00 -0.04 2.28 2.11 1ughE1 PRO 167 HB3 -0.04 0.02 0.09 -0.04 2.02 2.05 1ughE1 PRO 167 HG2 -0.66 0.00 0.02 -0.04 2.03 1.34 1ughE1 PRO 167 HG3 -0.34 0.15 0.03 -0.04 2.03 1.84 1ughE1 PRO 167 HD2 -0.06 0.03 0.22 -0.04 3.68 3.83 1ughE1 PRO 167 HD3 -0.14 0.29 0.19 -0.04 3.65 3.95 1ughE1 PRO 168 HA 0.01 0.12 0.32 -0.51 4.44 4.38 1ughE1 PRO 168 HB2 0.03 -0.11 0.16 -0.04 2.28 2.31 1ughE1 PRO 168 HB3 0.02 0.06 0.12 -0.04 2.02 2.17 1ughE1 PRO 168 HG2 0.03 0.04 0.11 -0.04 2.03 2.17 1ughE1 PRO 168 HG3 0.02 0.12 0.13 -0.04 2.03 2.25 1ughE1 PRO 168 HD2 0.03 0.05 0.17 -0.04 3.68 3.89 1ughE1 PRO 168 HD3 0.01 0.23 0.24 -0.04 3.65 4.08 1ughE1 SER 169 H 0.06 0.08 -0.14 -0.55 8.46 7.91 1ughE1 SER 169 HA -0.13 0.20 0.18 -0.75 4.49 3.99 1ughE1 SER 169 HB2 0.24 0.01 0.04 -0.04 3.95 4.19 1ughE1 SER 169 HB3 0.10 0.04 -0.11 -0.04 3.93 3.92 1ughE1 LEU 170 H 0.01 0.24 -0.17 -0.55 8.37 7.90 1ughE1 LEU 170 HA -0.29 -0.01 0.39 -0.75 4.35 3.69 1ughE1 LEU 170 HB2 0.00 0.04 0.15 -0.04 1.64 1.79 1ughE1 LEU 170 HB3 -0.14 0.08 0.10 -0.04 1.64 1.64 1ughE1 LEU 170 HG -0.91 0.00 -0.09 -0.04 1.64 0.60 1ughE1 LEU 170 HD13 -0.40 -0.04 0.00 -0.04 0.93 0.45 1ughE1 LEU 170 HD23 -0.11 0.09 0.08 -0.04 0.89 0.91 1ughE1 GLU 171 H -0.07 0.49 -0.28 -0.55 8.60 8.19 1ughE1 GLU 171 HA 0.04 0.04 0.34 -0.75 4.29 3.96 1ughE1 GLU 171 HB2 0.03 0.11 -0.01 -0.04 2.09 2.18 1ughE1 GLU 171 HB3 0.10 -0.04 -0.04 -0.04 1.99 1.97 1ughE1 GLU 171 HG2 0.09 -0.04 -0.15 -0.04 2.34 2.19 1ughE1 GLU 171 HG3 0.09 0.06 -0.12 -0.04 2.34 2.33 1ughE1 ASN 172 H -0.11 0.45 -0.28 -0.55 8.53 8.05 1ughE1 ASN 172 HA 0.16 0.05 0.56 -0.75 4.76 4.77 1ughE1 ASN 172 HB2 -0.31 0.20 0.20 -0.04 2.88 2.93 1ughE1 ASN 172 HB3 -0.41 -0.11 0.05 -0.04 2.79 2.28 1ughE1 ASN 172 HD21 -0.12 -0.12 -0.06 -0.04 7.03 6.69 1ughE1 ASN 172 HD22 -0.34 0.35 -0.09 -0.04 7.74 7.63 1ughE1 ILE 173 H -0.24 0.44 -0.12 -0.55 8.25 7.78 1ughE1 ILE 173 HA 0.17 -0.02 0.41 -0.75 4.18 3.99 1ughE1 ILE 173 HB -0.31 0.21 0.18 -0.04 1.89 1.93 1ughE1 ILE 173 HG12 -0.55 -0.05 -0.01 -0.04 1.49 0.84 1ughE1 ILE 173 HG13 -0.61 0.14 0.04 -0.04 1.21 0.74 1ughE1 ILE 173 HG23 0.10 -0.01 -0.14 -0.04 0.93 0.83 1ughE1 ILE 173 HD13 -0.62 -0.02 -0.09 -0.04 0.88 0.12 1ughE1 TYR 174 H -0.12 0.58 -0.14 -0.55 8.29 8.05 1ughE1 TYR 174 HA -0.21 0.02 0.37 -0.75 4.56 3.99 1ughE1 TYR 174 HB2 -0.11 0.11 0.12 -0.04 3.06 3.15 1ughE1 TYR 174 HB3 -0.12 -0.04 -0.06 -0.04 2.98 2.72 1ughE1 TYR 174 HD2 -0.26 -0.04 -0.08 -0.04 7.15 6.72 1ughE1 TYR 174 HE2 -0.13 0.10 -0.05 -0.04 6.85 6.73 1ughE1 LYS 175 H 0.14 0.40 -0.32 -0.55 8.42 8.07 1ughE1 LYS 175 HA 0.08 0.05 0.42 -0.75 4.32 4.12 1ughE1 LYS 175 HB2 0.15 0.12 0.15 -0.04 1.87 2.24 1ughE1 LYS 175 HB3 0.33 0.07 0.17 -0.04 1.79 2.32 1ughE1 LYS 175 HG2 -0.28 -0.04 -0.05 -0.04 1.46 1.05 1ughE1 LYS 175 HG3 -0.13 -0.02 -0.05 -0.04 1.46 1.22 1ughE1 LYS 175 HD2 0.04 0.01 0.02 -0.04 1.69 1.71 1ughE1 LYS 175 HD3 0.04 -0.01 -0.01 -0.04 1.68 1.65 1ughE1 LYS 175 HE2 -0.03 -0.00 -0.02 -0.04 2.99 2.90 1ughE1 LYS 175 HE3 -0.19 -0.02 -0.03 -0.04 2.99 2.71 1ughE1 GLU 176 H 0.14 0.52 -0.22 -0.55 8.60 8.49 1ughE1 GLU 176 HA -0.02 0.02 0.46 -0.75 4.29 4.00 1ughE1 GLU 176 HB2 0.01 0.03 0.08 -0.04 2.09 2.16 1ughE1 GLU 176 HB3 -0.04 0.13 0.18 -0.04 1.99 2.22 1ughE1 GLU 176 HG2 -0.73 0.02 0.00 -0.04 2.34 1.59 1ughE1 GLU 176 HG3 -0.11 -0.05 -0.20 -0.04 2.34 1.94 1ughE1 LEU 177 H -0.32 0.67 -0.06 -0.55 8.37 8.11 1ughE1 LEU 177 HA -0.49 -0.13 0.38 -0.75 4.35 3.36 1ughE1 LEU 177 HB2 -0.89 0.15 0.13 -0.04 1.64 0.98 1ughE1 LEU 177 HB3 -1.72 0.00 -0.10 -0.04 1.64 -0.22 1ughE1 LEU 177 HG -2.07 -0.06 0.01 -0.04 1.64 -0.52 1ughE1 LEU 177 HD13 -0.53 0.02 -0.13 -0.04 0.93 0.25 1ughE1 LEU 177 HD23 -1.30 -0.03 -0.05 -0.04 0.89 -0.53 1ughE1 SER 178 H -0.12 0.46 -0.44 -0.55 8.46 7.81 1ughE1 SER 178 HA 0.27 0.07 0.26 -0.75 4.49 4.34 1ughE1 SER 178 HB2 0.14 -0.03 0.06 -0.04 3.95 4.08 1ughE1 SER 178 HB3 0.21 0.07 0.08 -0.04 3.93 4.24 1ughE1 THR 179 H -0.06 0.30 -0.34 -0.55 8.28 7.63 1ughE1 THR 179 HA -0.00 0.23 0.87 -0.75 4.39 4.73 1ughE1 THR 179 HB -0.04 -0.04 0.08 -0.04 4.32 4.28 1ughE1 THR 179 HG23 -0.04 -0.01 -0.08 -0.04 1.22 1.05 1ughE1 ASP 180 H -0.08 0.22 -0.13 -0.55 8.40 7.86 1ughE1 ASP 180 HA -0.03 0.11 0.68 -0.75 4.63 4.64 1ughE1 ASP 180 HB2 -0.07 0.05 0.04 -0.04 2.71 2.69 1ughE1 ASP 180 HB3 -0.11 -0.02 0.11 -0.04 2.70 2.64 1ughE1 ILE 181 H -0.07 0.73 0.14 -0.55 8.25 8.50 1ughE1 ILE 181 HA 0.07 0.10 0.85 -0.75 4.18 4.44 1ughE1 ILE 181 HB 0.03 0.09 0.06 -0.04 1.89 2.04 1ughE1 ILE 181 HG12 -0.14 -0.11 -0.15 -0.04 1.49 1.05 1ughE1 ILE 181 HG13 0.02 -0.02 -0.10 -0.04 1.21 1.06 1ughE1 ILE 181 HG23 0.23 -0.04 -0.19 -0.04 0.93 0.89 1ughE1 ILE 181 HD13 0.15 0.05 -0.26 -0.04 0.88 0.78 1ughE1 GLU 182 H 0.07 0.15 0.07 -0.55 8.60 8.35 1ughE1 GLU 182 HA 0.06 0.16 0.26 -0.75 4.29 4.01 1ughE1 GLU 182 HB2 0.04 0.04 0.04 -0.04 2.09 2.17 1ughE1 GLU 182 HB3 0.04 0.04 0.11 -0.04 1.99 2.14 1ughE1 GLU 182 HG2 0.05 0.03 0.06 -0.04 2.34 2.44 1ughE1 GLU 182 HG3 0.07 -0.32 0.12 -0.04 2.34 2.17 1ughE1 ASP 183 H 0.10 0.02 -0.12 -0.55 8.40 7.86 1ughE1 ASP 183 HA 0.06 0.23 0.57 -0.75 4.63 4.73 1ughE1 ASP 183 HB2 0.05 0.03 0.13 -0.04 2.71 2.87 1ughE1 ASP 183 HB3 0.05 -0.01 0.03 -0.04 2.70 2.73 1ughE1 PHE 184 H 0.21 0.49 -0.66 -0.55 8.34 7.82 1ughE1 PHE 184 HA 0.06 0.01 0.53 -0.75 4.62 4.46 1ughE1 PHE 184 HB2 0.05 -0.17 -0.13 -0.04 3.15 2.87 1ughE1 PHE 184 HB3 0.00 0.25 -0.10 -0.04 3.06 3.17 1ughE1 PHE 184 HD2 0.07 -0.05 -0.42 -0.04 7.28 6.84 1ughE1 PHE 184 HE2 0.04 0.08 -0.15 -0.04 7.38 7.31 1ughE1 PHE 184 HZ -0.38 -0.04 -0.09 -0.04 7.32 6.76 1ughE1 VAL 185 H -1.08 0.22 0.11 -0.55 8.24 6.94 1ughE1 VAL 185 HA -0.23 0.11 0.70 -0.75 4.13 3.96 1ughE1 VAL 185 HB -0.13 0.08 -0.11 -0.04 2.12 1.91 1ughE1 VAL 185 HG13 -0.21 0.01 -0.01 -0.04 0.97 0.72 1ughE1 VAL 185 HG23 -0.14 0.01 -0.16 -0.04 0.95 0.62 1ughE1 HIS 186 H -0.10 0.14 0.08 -0.55 8.41 7.99 1ughE1 HIS 186 HA -0.47 0.07 0.40 -0.75 4.63 3.88 1ughE1 HIS 186 HB2 -0.07 0.03 0.11 -0.04 3.26 3.30 1ughE1 HIS 186 HB3 -0.13 -0.00 0.15 -0.04 3.20 3.17 1ughE1 HIS 186 HD2 0.06 0.00 -0.02 -0.04 6.97 6.97 1ughE1 HIS 186 HE1 0.02 0.21 -0.23 -0.04 7.75 7.71 1ughE1 PRO 187 HA -0.16 0.15 0.38 -0.51 4.44 4.29 1ughE1 PRO 187 HB2 -0.65 -0.10 0.19 -0.04 2.28 1.68 1ughE1 PRO 187 HB3 -0.30 0.12 0.17 -0.04 2.02 1.98 1ughE1 PRO 187 HG2 -0.58 0.18 -0.04 -0.04 2.03 1.55 1ughE1 PRO 187 HG3 -0.50 -0.01 0.02 -0.04 2.03 1.49 1ughE1 PRO 187 HD2 -1.33 0.03 0.17 -0.04 3.68 2.51 1ughE1 PRO 187 HD3 -0.67 0.21 0.24 -0.04 3.65 3.38 1ughE1 GLY 188 H 0.35 0.09 -0.70 -0.55 8.43 7.62 1ughE1 GLY 188 HA2 -0.16 -0.01 0.34 -0.51 4.01 3.67 1ughE1 GLY 188 HA3 -0.02 0.09 0.59 -0.51 4.01 4.16 1ughE1 HIS 189 H -0.10 0.43 -0.64 -0.55 8.41 7.55 1ughE1 HIS 189 HA 0.06 0.25 0.67 -0.75 4.63 4.86 1ughE1 HIS 189 HB2 -0.00 -0.15 0.17 -0.04 3.26 3.25 1ughE1 HIS 189 HB3 -0.00 0.06 0.06 -0.04 3.20 3.28 1ughE1 HIS 189 HD2 -0.02 0.18 0.15 -0.04 6.97 7.24 1ughE1 HIS 189 HE1 -0.04 -0.02 0.10 -0.04 7.75 7.75 1ughE1 GLY 190 H 0.20 0.21 0.08 -0.55 8.43 8.37 1ughE1 GLY 190 HA2 0.14 0.18 0.78 -0.51 4.01 4.61 1ughE1 GLY 190 HA3 0.07 0.06 0.31 -0.51 4.01 3.94 1ughE1 ASP 191 H 0.55 0.05 0.03 -0.55 8.40 8.49 1ughE1 ASP 191 HA 0.12 0.07 0.63 -0.75 4.63 4.69 1ughE1 ASP 191 HB2 -0.05 0.03 0.20 -0.04 2.71 2.84 1ughE1 ASP 191 HB3 -0.03 0.01 0.21 -0.04 2.70 2.86 1ughE1 LEU 192 H 0.09 0.19 0.14 -0.55 8.37 8.24 1ughE1 LEU 192 HA -0.35 0.20 0.55 -0.75 4.35 3.99 1ughE1 LEU 192 HB2 0.02 0.02 0.06 -0.04 1.64 1.70 1ughE1 LEU 192 HB3 -0.19 -0.01 0.13 -0.04 1.64 1.52 1ughE1 LEU 192 HG -0.12 0.12 -0.12 -0.04 1.64 1.49 1ughE1 LEU 192 HD13 0.09 0.02 -0.11 -0.04 0.93 0.89 1ughE1 LEU 192 HD23 -1.13 0.02 -0.20 -0.04 0.89 -0.46 1ughE1 SER 193 H 0.08 0.14 -0.39 -0.55 8.46 7.74 1ughE1 SER 193 HA 0.11 0.05 0.31 -0.75 4.49 4.21 1ughE1 SER 193 HB2 0.07 0.03 0.00 -0.04 3.95 4.01 1ughE1 SER 193 HB3 0.08 0.09 0.03 -0.04 3.93 4.09 1ughE1 GLY 194 H 0.05 0.09 -0.36 -0.55 8.43 7.66 1ughE1 GLY 194 HA2 0.12 0.05 0.41 -0.51 4.01 4.09 1ughE1 GLY 194 HA3 0.14 0.25 0.39 -0.51 4.01 4.28 1ughE1 TRP 195 H 0.23 0.28 -0.21 -0.55 7.97 7.72 1ughE1 TRP 195 HA 0.01 0.13 0.50 -0.75 4.62 4.51 1ughE1 TRP 195 HB2 0.18 0.12 0.13 -0.04 3.23 3.62 1ughE1 TRP 195 HB3 0.16 -0.04 -0.06 -0.04 3.23 3.24 1ughE1 TRP 195 HD1 0.13 0.12 -0.33 -0.04 7.22 7.10 1ughE1 TRP 195 HE1 0.41 0.43 -0.08 -0.04 10.20 10.92 1ughE1 TRP 195 HE3 0.35 0.01 -0.08 -0.04 7.59 7.82 1ughE1 TRP 195 HZ2 0.25 0.04 -0.09 -0.04 7.44 7.60 1ughE1 TRP 195 HZ3 0.28 -0.04 -0.10 -0.04 7.13 7.22 1ughE1 TRP 195 HH2 -0.03 -0.05 -0.12 -0.04 7.19 6.96 1ughE1 ALA 196 H 0.27 0.28 -0.01 -0.55 8.40 8.40 1ughE1 ALA 196 HA 0.19 0.29 0.43 -0.75 4.34 4.49 1ughE1 ALA 196 HB3 0.13 -0.01 0.09 -0.04 1.41 1.58 1ughE1 LYS 197 H 0.14 0.42 -0.27 -0.55 8.42 8.15 1ughE1 LYS 197 HA 0.10 0.29 0.40 -0.75 4.32 4.35 1ughE1 LYS 197 HB2 0.10 0.08 0.06 -0.04 1.87 2.07 1ughE1 LYS 197 HB3 0.07 -0.04 0.07 -0.04 1.79 1.85 1ughE1 LYS 197 HG2 0.07 0.11 0.11 -0.04 1.46 1.71 1ughE1 LYS 197 HG3 0.09 0.09 0.10 -0.04 1.46 1.70 1ughE1 LYS 197 HD2 0.07 -0.03 -0.01 -0.04 1.69 1.67 1ughE1 LYS 197 HD3 0.06 -0.01 0.03 -0.04 1.68 1.71 1ughE1 LYS 197 HE2 0.04 -0.04 -0.01 -0.04 2.99 2.94 1ughE1 LYS 197 HE3 0.05 0.04 0.02 -0.04 2.99 3.06 1ughE1 GLN 198 H 0.11 0.27 -0.51 -0.55 8.47 7.79 1ughE1 GLN 198 HA 0.02 0.13 0.72 -0.75 4.36 4.48 1ughE1 GLN 198 HB2 -0.04 0.03 0.10 -0.04 2.15 2.20 1ughE1 GLN 198 HB3 -0.08 -0.04 0.15 -0.04 2.02 2.02 1ughE1 GLN 198 HG2 0.02 -0.04 0.01 -0.04 2.40 2.35 1ughE1 GLN 198 HG3 0.09 0.38 0.16 -0.04 2.39 2.97 1ughE1 GLN 198 HE21 0.09 0.26 0.05 -0.04 6.97 7.33 1ughE1 GLN 198 HE22 0.21 0.39 -0.05 -0.04 7.69 8.20 1ughE1 GLY 199 H 0.09 0.35 -0.39 -0.55 8.43 7.93 1ughE1 GLY 199 HA2 0.11 -0.01 0.12 -0.51 4.01 3.72 1ughE1 GLY 199 HA3 0.03 0.36 0.86 -0.51 4.01 4.75 1ughE1 VAL 200 H 0.09 0.38 -0.02 -0.55 8.24 8.14 1ughE1 VAL 200 HA 0.04 0.16 0.81 -0.75 4.13 4.39 1ughE1 VAL 200 HB 0.22 -0.05 -0.22 -0.04 2.12 2.03 1ughE1 VAL 200 HG13 0.25 -0.03 -0.28 -0.04 0.97 0.87 1ughE1 VAL 200 HG23 -0.24 0.01 -0.15 -0.04 0.95 0.53 1ughE1 LEU 201 H 0.06 0.73 0.25 -0.55 8.37 8.87 1ughE1 LEU 201 HA 0.14 0.06 0.62 -0.75 4.35 4.41 1ughE1 LEU 201 HB2 0.22 0.07 0.03 -0.04 1.64 1.92 1ughE1 LEU 201 HB3 0.04 0.04 0.22 -0.04 1.64 1.89 1ughE1 LEU 201 HG -0.07 -0.11 -0.29 -0.04 1.64 1.12 1ughE1 LEU 201 HD13 0.07 -0.01 -0.10 -0.04 0.93 0.86 1ughE1 LEU 201 HD23 0.12 0.01 -0.10 -0.04 0.89 0.88 1ughE1 LEU 202 H 0.09 0.22 0.14 -0.55 8.37 8.27 1ughE1 LEU 202 HA 0.07 0.23 0.81 -0.75 4.35 4.71 1ughE1 LEU 202 HB2 0.09 -0.05 0.28 -0.04 1.64 1.92 1ughE1 LEU 202 HB3 0.12 -0.03 0.13 -0.04 1.64 1.82 1ughE1 LEU 202 HG 0.26 0.16 -0.26 -0.04 1.64 1.76 1ughE1 LEU 202 HD13 0.27 0.00 -0.02 -0.04 0.93 1.14 1ughE1 LEU 202 HD23 0.45 0.02 -0.12 -0.04 0.89 1.21 1ughE1 LEU 203 H -0.11 0.62 0.07 -0.55 8.37 8.40 1ughE1 LEU 203 HA -0.50 0.13 0.91 -0.75 4.35 4.14 1ughE1 LEU 203 HB2 -0.46 -0.02 -0.13 -0.04 1.64 0.99 1ughE1 LEU 203 HB3 -0.22 0.03 0.02 -0.04 1.64 1.42 1ughE1 LEU 203 HG -0.36 0.11 -0.33 -0.04 1.64 1.02 1ughE1 LEU 203 HD13 -1.41 -0.03 -0.01 -0.04 0.93 -0.56 1ughE1 LEU 203 HD23 -0.24 -0.01 -0.09 -0.04 0.89 0.51 1ughE1 ASN 204 H -0.37 0.20 0.08 -0.55 8.53 7.89 1ughE1 ASN 204 HA -0.18 -0.12 0.52 -0.75 4.76 4.23 1ughE1 ASN 204 HB2 -0.25 -0.00 -0.08 -0.04 2.88 2.50 1ughE1 ASN 204 HB3 -0.21 0.28 -0.16 -0.04 2.79 2.67 1ughE1 ASN 204 HD21 -0.28 -0.08 -0.27 -0.04 7.03 6.36 1ughE1 ASN 204 HD22 -0.21 0.07 -0.27 -0.04 7.74 7.28 1ughE1 ALA 205 H -0.05 0.26 -0.01 -0.55 8.40 8.06 1ughE1 ALA 205 HA 0.03 0.10 0.43 -0.75 4.34 4.15 1ughE1 ALA 205 HB3 0.21 -0.02 0.10 -0.04 1.41 1.65 1ughE1 VAL 206 H -0.07 0.50 -0.06 -0.55 8.24 8.05 1ughE1 VAL 206 HA 0.10 0.02 0.73 -0.75 4.13 4.22 1ughE1 VAL 206 HB -0.03 -0.05 0.04 -0.04 2.12 2.03 1ughE1 VAL 206 HG13 0.18 -0.02 -0.11 -0.04 0.97 0.98 1ughE1 VAL 206 HG23 0.13 -0.04 -0.15 -0.04 0.95 0.84 1ughE1 LEU 207 H -1.33 0.11 0.05 -0.55 8.37 6.66 1ughE1 LEU 207 HA -0.44 0.15 0.67 -0.75 4.35 3.98 1ughE1 LEU 207 HB2 -2.29 -0.02 0.04 -0.04 1.64 -0.68 1ughE1 LEU 207 HB3 -0.67 0.13 0.19 -0.04 1.64 1.26 1ughE1 LEU 207 HG -0.51 -0.05 -0.12 -0.04 1.64 0.91 1ughE1 LEU 207 HD13 0.15 0.03 -0.02 -0.04 0.93 1.05 1ughE1 LEU 207 HD23 -0.25 0.04 -0.18 -0.04 0.89 0.46 1ughE1 THR 208 H -0.27 0.08 -0.13 -0.55 8.28 7.40 1ughE1 THR 208 HA -0.05 0.38 0.73 -0.75 4.39 4.70 1ughE1 THR 208 HB 0.22 0.05 0.02 -0.04 4.32 4.57 1ughE1 THR 208 HG23 0.05 0.00 -0.20 -0.04 1.22 1.03 1ughE1 VAL 209 H -0.01 0.75 0.30 -0.55 8.24 8.74 1ughE1 VAL 209 HA -0.31 -0.06 0.59 -0.75 4.13 3.60 1ughE1 VAL 209 HB -0.02 0.00 -0.19 -0.04 2.12 1.86 1ughE1 VAL 209 HG13 0.09 0.03 -0.39 -0.04 0.97 0.66 1ughE1 VAL 209 HG23 0.01 -0.06 0.04 -0.04 0.95 0.90 1ughE1 ARG 210 H -0.39 0.13 0.13 -0.55 8.46 7.77 1ughE1 ARG 210 HA -0.20 0.22 1.03 -0.75 4.34 4.63 1ughE1 ARG 210 HB2 0.10 0.10 0.06 -0.04 1.90 2.12 1ughE1 ARG 210 HB3 -0.20 0.00 -0.00 -0.04 1.80 1.56 1ughE1 ARG 210 HG2 -0.19 -0.15 0.16 -0.04 1.67 1.46 1ughE1 ARG 210 HG3 0.04 0.05 0.05 -0.04 1.67 1.76 1ughE1 ARG 210 HD2 -0.61 0.05 -0.02 -0.04 3.22 2.59 1ughE1 ARG 210 HD3 -0.03 -0.02 -0.06 -0.04 3.22 3.06 1ughE1 ALA 211 H -0.35 0.54 0.19 -0.55 8.40 8.23 1ughE1 ALA 211 HA 0.02 -0.07 0.30 -0.75 4.34 3.83 1ughE1 ALA 211 HB3 -0.44 -0.01 0.02 -0.04 1.41 0.94 1ughE1 HIS 212 H 0.02 0.35 0.32 -0.55 8.41 8.55 1ughE1 HIS 212 HA -0.08 -0.01 0.43 -0.75 4.63 4.22 1ughE1 HIS 212 HB2 0.00 0.24 0.39 -0.04 3.26 3.85 1ughE1 HIS 212 HB3 -0.03 -0.08 0.25 -0.04 3.20 3.30 1ughE1 HIS 212 HD2 0.03 0.07 -0.08 -0.04 6.97 6.95 1ughE1 HIS 212 HE1 0.09 -0.03 0.05 -0.04 7.75 7.82 1ughE1 GLN 213 H -0.04 0.60 -0.07 -0.55 8.47 8.42 1ughE1 GLN 213 HA -0.11 0.17 1.04 -0.75 4.36 4.71 1ughE1 GLN 213 HB2 0.00 0.02 0.18 -0.04 2.15 2.31 1ughE1 GLN 213 HB3 0.00 -0.00 0.05 -0.04 2.02 2.03 1ughE1 GLN 213 HG2 0.03 0.04 -0.03 -0.04 2.40 2.39 1ughE1 GLN 213 HG3 0.07 0.07 -0.23 -0.04 2.39 2.25 1ughE1 GLN 213 HE21 0.10 -0.00 0.00 -0.04 6.97 7.03 1ughE1 GLN 213 HE22 0.05 0.00 0.01 -0.04 7.69 7.71 1ughE1 ALA 214 H -0.21 0.20 0.05 -0.55 8.40 7.90 1ughE1 ALA 214 HA 0.20 0.01 0.48 -0.75 4.34 4.27 1ughE1 ALA 214 HB3 0.15 0.01 0.08 -0.04 1.41 1.61 1ughE1 ASN 215 H 0.02 0.11 0.20 -0.55 8.53 8.32 1ughE1 ASN 215 HA 0.00 -0.05 0.34 -0.75 4.76 4.29 1ughE1 ASN 215 HB2 -0.01 -0.03 -0.33 -0.04 2.88 2.46 1ughE1 ASN 215 HB3 0.01 0.12 0.20 -0.04 2.79 3.08 1ughE1 ASN 215 HD21 -0.07 -0.03 0.02 -0.04 7.03 6.91 1ughE1 ASN 215 HD22 -0.02 0.07 0.02 -0.04 7.74 7.76 1ughE1 SER 216 H 0.01 0.17 -0.21 -0.55 8.46 7.90 1ughE1 SER 216 HA 0.06 0.18 0.48 -0.75 4.49 4.45 1ughE1 SER 216 HB2 0.04 0.02 0.06 -0.04 3.95 4.03 1ughE1 SER 216 HB3 0.00 0.09 0.04 -0.04 3.93 4.02 1ughE1 HIS 217 H 0.14 0.03 -0.01 -0.55 8.41 8.03 1ughE1 HIS 217 HA 0.18 0.32 0.73 -0.75 4.63 5.11 1ughE1 HIS 217 HB2 0.19 0.24 0.04 -0.04 3.26 3.69 1ughE1 HIS 217 HB3 0.38 -0.07 0.13 -0.04 3.20 3.59 1ughE1 HIS 217 HD2 0.21 0.14 -0.40 -0.04 6.97 6.87 1ughE1 HIS 217 HE1 -0.08 0.07 -0.19 -0.04 7.75 7.50 1ughE1 LYS 218 H 0.13 0.29 -0.64 -0.55 8.42 7.64 1ughE1 LYS 218 HA 0.15 -0.04 0.53 -0.75 4.32 4.21 1ughE1 LYS 218 HB2 0.08 -0.10 0.11 -0.04 1.87 1.92 1ughE1 LYS 218 HB3 0.07 -0.07 0.02 -0.04 1.79 1.77 1ughE1 LYS 218 HG2 0.06 0.43 0.02 -0.04 1.46 1.92 1ughE1 LYS 218 HG3 0.05 0.03 -0.23 -0.04 1.46 1.26 1ughE1 LYS 218 HD2 0.05 -0.07 -0.02 -0.04 1.69 1.61 1ughE1 LYS 218 HD3 0.04 -0.07 0.03 -0.04 1.68 1.64 1ughE1 LYS 218 HE2 0.03 0.10 0.03 -0.04 2.99 3.12 1ughE1 LYS 218 HE3 0.03 0.02 -0.03 -0.04 2.99 2.96 1ughE1 GLU 219 H 0.08 0.05 0.14 -0.55 8.60 8.32 1ughE1 GLU 219 HA 0.02 -0.05 0.34 -0.75 4.29 3.84 1ughE1 GLU 219 HB2 0.00 0.06 -0.38 -0.04 2.09 1.73 1ughE1 GLU 219 HB3 -0.04 0.08 0.23 -0.04 1.99 2.23 1ughE1 GLU 219 HG2 0.00 0.06 0.02 -0.04 2.34 2.38 1ughE1 GLU 219 HG3 0.01 -0.02 0.07 -0.04 2.34 2.35 1ughE1 ARG 220 H 0.00 -0.09 -0.26 -0.55 8.46 7.57 1ughE1 ARG 220 HA -0.29 0.32 0.95 -0.75 4.34 4.56 1ughE1 ARG 220 HB2 -0.20 -0.04 -0.02 -0.04 1.90 1.60 1ughE1 ARG 220 HB3 -0.68 0.01 0.13 -0.04 1.80 1.22 1ughE1 ARG 220 HG2 -0.27 0.28 -0.47 -0.04 1.67 1.17 1ughE1 ARG 220 HG3 -0.82 -0.05 -0.09 -0.04 1.67 0.68 1ughE1 ARG 220 HD2 -2.31 -0.04 -0.02 -0.04 3.22 0.80 1ughE1 ARG 220 HD3 -0.70 0.02 0.02 -0.04 3.22 2.52 1ughE1 GLY 221 H 0.03 -0.08 0.01 -0.55 8.43 7.84 1ughE1 GLY 221 HA2 0.14 0.03 0.29 -0.51 4.01 3.96 1ughE1 GLY 221 HA3 0.05 0.40 0.89 -0.51 4.01 4.85 1ughE1 TRP 222 H 0.13 0.17 -0.05 -0.55 7.97 7.68 1ughE1 TRP 222 HA 0.32 0.13 0.40 -0.75 4.62 4.73 1ughE1 TRP 222 HB2 0.12 -0.04 0.22 -0.04 3.23 3.48 1ughE1 TRP 222 HB3 0.18 0.17 0.17 -0.04 3.23 3.71 1ughE1 TRP 222 HD1 0.12 0.18 0.06 -0.04 7.22 7.54 1ughE1 TRP 222 HE1 0.10 0.09 -0.07 -0.04 10.20 10.28 1ughE1 TRP 222 HE3 0.47 -0.06 0.07 -0.04 7.59 8.03 1ughE1 TRP 222 HZ2 -0.04 0.08 -0.11 -0.04 7.44 7.33 1ughE1 TRP 222 HZ3 0.32 0.03 -0.05 -0.04 7.13 7.39 1ughE1 TRP 222 HH2 0.09 0.06 -0.07 -0.04 7.19 7.23 1ughE1 GLU 223 H 0.32 -0.04 -0.05 -0.55 8.60 8.28 1ughE1 GLU 223 HA 0.22 0.26 0.49 -0.75 4.29 4.50 1ughE1 GLU 223 HB2 0.13 -0.06 0.03 -0.04 2.09 2.15 1ughE1 GLU 223 HB3 0.12 0.10 0.02 -0.04 1.99 2.18 1ughE1 GLU 223 HG2 0.18 0.06 0.01 -0.04 2.34 2.55 1ughE1 GLU 223 HG3 0.21 0.09 -0.08 -0.04 2.34 2.52 1ughE1 GLN 224 H 0.19 0.10 -0.34 -0.55 8.47 7.87 1ughE1 GLN 224 HA 0.03 0.10 0.50 -0.75 4.36 4.24 1ughE1 GLN 224 HB2 -0.09 -0.09 0.08 -0.04 2.15 2.01 1ughE1 GLN 224 HB3 -0.24 0.15 0.09 -0.04 2.02 1.98 1ughE1 GLN 224 HG2 -0.27 0.02 -0.02 -0.04 2.40 2.08 1ughE1 GLN 224 HG3 -0.16 0.01 0.04 -0.04 2.39 2.24 1ughE1 GLN 224 HE21 -0.46 -0.03 -0.00 -0.04 6.97 6.44 1ughE1 GLN 224 HE22 -0.37 0.03 -0.02 -0.04 7.69 7.29 1ughE1 PHE 225 H 0.58 0.36 -0.05 -0.55 8.34 8.67 1ughE1 PHE 225 HA 0.47 0.05 0.48 -0.75 4.62 4.86 1ughE1 PHE 225 HB2 0.76 -0.00 0.08 -0.04 3.15 3.95 1ughE1 PHE 225 HB3 0.75 0.11 0.21 -0.04 3.06 4.09 1ughE1 PHE 225 HD2 0.72 -0.00 -0.03 -0.04 7.28 7.93 1ughE1 PHE 225 HE2 0.68 0.02 -0.06 -0.04 7.38 7.98 1ughE1 PHE 225 HZ 0.81 0.01 -0.08 -0.04 7.32 8.02 1ughE1 THR 226 H 0.41 0.74 0.07 -0.55 8.28 8.95 1ughE1 THR 226 HA -0.04 0.01 0.43 -0.75 4.39 4.03 1ughE1 THR 226 HB -0.02 -0.05 0.03 -0.04 4.32 4.25 1ughE1 THR 226 HG23 0.12 0.05 0.04 -0.04 1.22 1.38 1ughE1 ASP 227 H 0.11 0.30 -0.52 -0.55 8.40 7.74 1ughE1 ASP 227 HA 0.02 0.05 0.45 -0.75 4.63 4.40 1ughE1 ASP 227 HB2 0.05 0.13 0.28 -0.04 2.71 3.12 1ughE1 ASP 227 HB3 0.02 -0.04 0.02 -0.04 2.70 2.66 1ughE1 ALA 228 H 0.06 0.44 -0.19 -0.55 8.40 8.17 1ughE1 ALA 228 HA 0.08 0.00 0.36 -0.75 4.34 4.03 1ughE1 ALA 228 HB3 0.07 0.05 0.13 -0.04 1.41 1.63 1ughE1 VAL 229 H -0.05 0.37 -0.22 -0.55 8.24 7.79 1ughE1 VAL 229 HA 0.16 0.03 0.41 -0.75 4.13 3.97 1ughE1 VAL 229 HB -0.04 0.12 0.11 -0.04 2.12 2.27 1ughE1 VAL 229 HG13 0.21 -0.01 -0.10 -0.04 0.97 1.03 1ughE1 VAL 229 HG23 -0.14 0.07 0.00 -0.04 0.95 0.84 1ughE1 VAL 230 H 0.05 0.60 -0.12 -0.55 8.24 8.22 1ughE1 VAL 230 HA 0.17 -0.01 0.27 -0.75 4.13 3.80 1ughE1 VAL 230 HB 0.03 0.11 0.16 -0.04 2.12 2.38 1ughE1 VAL 230 HG13 0.01 0.00 -0.12 -0.04 0.97 0.81 1ughE1 VAL 230 HG23 0.05 0.03 -0.02 -0.04 0.95 0.96 1ughE1 SER 231 H 0.08 0.66 -0.19 -0.55 8.46 8.47 1ughE1 SER 231 HA 0.02 -0.01 0.31 -0.75 4.49 4.07 1ughE1 SER 231 HB2 0.05 0.11 0.08 -0.04 3.95 4.15 1ughE1 SER 231 HB3 0.10 0.07 0.13 -0.04 3.93 4.18 1ughE1 TRP 232 H 0.29 0.69 -0.05 -0.55 7.97 8.35 1ughE1 TRP 232 HA 0.02 -0.02 0.42 -0.75 4.62 4.28 1ughE1 TRP 232 HB2 0.05 0.02 0.14 -0.04 3.23 3.39 1ughE1 TRP 232 HB3 0.05 0.08 0.13 -0.04 3.23 3.45 1ughE1 TRP 232 HD1 0.05 0.00 0.05 -0.04 7.22 7.28 1ughE1 TRP 232 HE1 0.15 -0.00 0.04 -0.04 10.20 10.34 1ughE1 TRP 232 HE3 -0.04 0.06 -0.37 -0.04 7.59 7.20 1ughE1 TRP 232 HZ2 -0.74 -0.01 -0.03 -0.04 7.44 6.63 1ughE1 TRP 232 HZ3 -0.23 0.07 -0.16 -0.04 7.13 6.78 1ughE1 TRP 232 HH2 -0.40 0.00 -0.13 -0.04 7.19 6.62 1ughE1 LEU 233 H 0.36 0.51 -0.18 -0.55 8.37 8.52 1ughE1 LEU 233 HA 0.10 0.02 0.34 -0.75 4.35 4.06 1ughE1 LEU 233 HB2 0.24 0.10 0.04 -0.04 1.64 1.98 1ughE1 LEU 233 HB3 0.12 -0.02 -0.11 -0.04 1.64 1.58 1ughE1 LEU 233 HG 0.45 0.05 -0.02 -0.04 1.64 2.08 1ughE1 LEU 233 HD13 0.18 -0.03 -0.14 -0.04 0.93 0.90 1ughE1 LEU 233 HD23 0.34 -0.00 -0.07 -0.04 0.89 1.12 1ughE1 ASN 234 H 0.06 0.49 -0.24 -0.55 8.53 8.29 1ughE1 ASN 234 HA 0.04 -0.01 0.38 -0.75 4.76 4.41 1ughE1 ASN 234 HB2 -0.05 -0.00 0.05 -0.04 2.88 2.84 1ughE1 ASN 234 HB3 -0.01 0.14 0.18 -0.04 2.79 3.05 1ughE1 ASN 234 HD21 -0.04 -0.02 0.04 -0.04 7.03 6.97 1ughE1 ASN 234 HD22 -0.03 0.01 -0.03 -0.04 7.74 7.64 1ughE1 GLN 235 H -0.12 0.43 -0.09 -0.55 8.47 8.14 1ughE1 GLN 235 HA -0.09 0.07 0.59 -0.75 4.36 4.17 1ughE1 GLN 235 HB2 -0.25 0.03 0.16 -0.04 2.15 2.05 1ughE1 GLN 235 HB3 -0.16 -0.06 0.04 -0.04 2.02 1.79 1ughE1 GLN 235 HG2 -0.07 -0.04 0.01 -0.04 2.40 2.26 1ughE1 GLN 235 HG3 -0.06 0.15 0.07 -0.04 2.39 2.50 1ughE1 GLN 235 HE21 -0.00 -0.07 -0.04 -0.04 6.97 6.81 1ughE1 GLN 235 HE22 -0.03 0.09 -0.13 -0.04 7.69 7.58 1ughE1 ASN 236 H -0.65 0.66 0.09 -0.55 8.53 8.09 1ughE1 ASN 236 HA -0.37 0.16 0.83 -0.75 4.76 4.63 1ughE1 ASN 236 HB2 -2.46 0.08 0.07 -0.04 2.88 0.53 1ughE1 ASN 236 HB3 -0.86 -0.07 0.15 -0.04 2.79 1.97 1ughE1 ASN 236 HD21 -0.18 -0.06 -0.02 -0.04 7.03 6.73 1ughE1 ASN 236 HD22 -0.24 0.01 0.03 -0.04 7.74 7.49 1ughE1 SER 237 H -0.17 0.37 -0.27 -0.55 8.46 7.84 1ughE1 SER 237 HA -0.09 0.15 0.95 -0.75 4.49 4.74 1ughE1 SER 237 HB2 -0.01 0.21 0.03 -0.04 3.95 4.15 1ughE1 SER 237 HB3 0.01 -0.01 0.07 -0.04 3.93 3.96 1ughE1 ASN 238 H 0.03 0.24 0.15 -0.55 8.53 8.41 1ughE1 ASN 238 HA -0.03 0.17 0.84 -0.75 4.76 4.99 1ughE1 ASN 238 HB2 -0.05 -0.04 -0.22 -0.04 2.88 2.53 1ughE1 ASN 238 HB3 -0.04 0.00 0.01 -0.04 2.79 2.72 1ughE1 ASN 238 HD21 -0.14 -0.04 0.12 -0.04 7.03 6.93 1ughE1 ASN 238 HD22 -0.10 0.04 -0.03 -0.04 7.74 7.61 1ughE1 GLY 239 H -0.19 0.57 0.30 -0.55 8.43 8.56 1ughE1 GLY 239 HA2 -0.23 0.06 0.43 -0.51 4.01 3.76 1ughE1 GLY 239 HA3 0.00 0.06 0.49 -0.51 4.01 4.05 1ughE1 LEU 240 H 0.46 -0.00 -0.30 -0.55 8.37 7.98 1ughE1 LEU 240 HA 0.01 0.28 0.54 -0.75 4.35 4.42 1ughE1 LEU 240 HB2 -0.25 -0.10 -0.20 -0.04 1.64 1.05 1ughE1 LEU 240 HB3 -0.34 -0.03 -0.19 -0.04 1.64 1.04 1ughE1 LEU 240 HG 0.02 -0.06 -0.23 -0.04 1.64 1.33 1ughE1 LEU 240 HD13 -0.22 -0.03 -0.22 -0.04 0.93 0.42 1ughE1 LEU 240 HD23 -0.03 -0.00 -0.15 -0.04 0.89 0.67 1ughE1 VAL 241 H -0.06 0.54 0.32 -0.55 8.24 8.48 1ughE1 VAL 241 HA 0.18 0.29 0.98 -0.75 4.13 4.83 1ughE1 VAL 241 HB 0.03 -0.08 0.21 -0.04 2.12 2.23 1ughE1 VAL 241 HG13 0.03 -0.04 -0.18 -0.04 0.97 0.74 1ughE1 VAL 241 HG23 0.17 0.05 -0.04 -0.04 0.95 1.09 1ughE1 PHE 242 H 0.28 0.79 0.33 -0.55 8.34 9.19 1ughE1 PHE 242 HA -0.08 0.16 0.99 -0.75 4.62 4.94 1ughE1 PHE 242 HB2 -0.05 0.01 0.11 -0.04 3.15 3.17 1ughE1 PHE 242 HB3 -0.09 -0.04 -0.07 -0.04 3.06 2.82 1ughE1 PHE 242 HD2 -0.08 0.04 -0.22 -0.04 7.28 6.98 1ughE1 PHE 242 HE2 -0.41 0.01 -0.19 -0.04 7.38 6.75 1ughE1 PHE 242 HZ -0.24 0.04 -0.23 -0.04 7.32 6.84 1ughE1 LEU 243 H -0.13 0.78 0.32 -0.55 8.37 8.79 1ughE1 LEU 243 HA -0.14 0.25 0.96 -0.75 4.35 4.66 1ughE1 LEU 243 HB2 -0.58 -0.05 0.20 -0.04 1.64 1.17 1ughE1 LEU 243 HB3 -0.53 -0.06 -0.02 -0.04 1.64 0.99 1ughE1 LEU 243 HG -0.09 0.06 -0.19 -0.04 1.64 1.38 1ughE1 LEU 243 HD13 -0.03 -0.03 -0.14 -0.04 0.93 0.69 1ughE1 LEU 243 HD23 -0.09 0.02 -0.18 -0.04 0.89 0.60 1ughE1 LEU 244 H -0.06 0.81 0.25 -0.55 8.37 8.82 1ughE1 LEU 244 HA -0.15 0.07 0.87 -0.75 4.35 4.39 1ughE1 LEU 244 HB2 0.04 -0.01 0.07 -0.04 1.64 1.70 1ughE1 LEU 244 HB3 0.02 -0.07 -0.33 -0.04 1.64 1.22 1ughE1 LEU 244 HG 0.00 0.05 -0.27 -0.04 1.64 1.38 1ughE1 LEU 244 HD13 -0.04 0.02 -0.12 -0.04 0.93 0.75 1ughE1 LEU 244 HD23 0.01 0.04 -0.31 -0.04 0.89 0.59 1ughE1 TRP 245 H 0.02 0.23 0.10 -0.55 7.97 7.77 1ughE1 TRP 245 HA 0.10 0.30 0.85 -0.75 4.62 5.12 1ughE1 TRP 245 HB2 0.01 -0.05 0.14 -0.04 3.23 3.28 1ughE1 TRP 245 HB3 -0.06 0.03 -0.10 -0.04 3.23 3.05 1ughE1 TRP 245 HD1 0.15 0.06 -0.41 -0.04 7.22 6.98 1ughE1 TRP 245 HE1 0.33 0.01 -0.21 -0.04 10.20 10.30 1ughE1 TRP 245 HE3 -0.24 -0.07 -0.02 -0.04 7.59 7.22 1ughE1 TRP 245 HZ2 -0.33 -0.02 -0.12 -0.04 7.44 6.93 1ughE1 TRP 245 HZ3 -0.53 -0.02 -0.08 -0.04 7.13 6.45 1ughE1 TRP 245 HH2 0.16 0.01 -0.09 -0.04 7.19 7.23 1ughE1 GLY 246 H 0.26 0.69 0.17 -0.55 8.43 9.00 1ughE1 GLY 246 HA2 0.18 -0.04 0.43 -0.51 4.01 4.07 1ughE1 GLY 246 HA3 0.28 0.10 0.81 -0.51 4.01 4.70 1ughE1 SER 247 H 0.11 0.14 0.14 -0.55 8.46 8.31 1ughE1 SER 247 HA 0.07 0.17 0.33 -0.75 4.49 4.31 1ughE1 SER 247 HB2 0.07 -0.02 0.07 -0.04 3.95 4.03 1ughE1 SER 247 HB3 0.05 0.09 0.01 -0.04 3.93 4.04 1ughE1 TYR 248 H 0.20 0.05 -0.11 -0.55 8.29 7.88 1ughE1 TYR 248 HA 0.02 0.12 0.41 -0.75 4.56 4.36 1ughE1 TYR 248 HB2 0.00 0.01 0.09 -0.04 3.06 3.13 1ughE1 TYR 248 HB3 0.02 -0.04 0.07 -0.04 2.98 3.00 1ughE1 TYR 248 HD2 0.00 0.04 -0.15 -0.04 7.15 7.00 1ughE1 TYR 248 HE2 -0.00 0.07 -0.00 -0.04 6.85 6.87 1ughE1 ALA 249 H 0.24 0.12 -0.29 -0.55 8.40 7.93 1ughE1 ALA 249 HA 0.06 0.07 0.23 -0.75 4.34 3.95 1ughE1 ALA 249 HB3 0.13 0.05 -0.07 -0.04 1.41 1.49 1ughE1 GLN 250 H 0.07 0.38 -0.41 -0.55 8.47 7.96 1ughE1 GLN 250 HA -0.00 0.07 0.27 -0.75 4.36 3.94 1ughE1 GLN 250 HB2 0.04 -0.04 0.02 -0.04 2.15 2.13 1ughE1 GLN 250 HB3 0.02 0.01 -0.07 -0.04 2.02 1.94 1ughE1 GLN 250 HG2 0.06 0.02 -0.07 -0.04 2.40 2.37 1ughE1 GLN 250 HG3 0.10 0.02 -0.21 -0.04 2.39 2.26 1ughE1 GLN 250 HE21 0.13 -0.08 -0.22 -0.04 6.97 6.76 1ughE1 GLN 250 HE22 0.19 0.15 0.02 -0.04 7.69 8.01 1ughE1 LYS 251 H -0.08 0.41 -0.39 -0.55 8.42 7.82 1ughE1 LYS 251 HA -0.07 0.06 0.44 -0.75 4.32 4.01 1ughE1 LYS 251 HB2 -0.09 0.11 0.15 -0.04 1.87 1.99 1ughE1 LYS 251 HB3 -0.22 0.02 0.09 -0.04 1.79 1.64 1ughE1 LYS 251 HG2 -0.09 -0.02 -0.02 -0.04 1.46 1.29 1ughE1 LYS 251 HG3 -0.06 0.00 0.03 -0.04 1.46 1.39 1ughE1 LYS 251 HD2 -0.09 -0.02 -0.01 -0.04 1.69 1.53 1ughE1 LYS 251 HD3 -0.08 -0.03 -0.03 -0.04 1.68 1.50 1ughE1 LYS 251 HE2 -0.02 -0.03 -0.02 -0.04 2.99 2.87 1ughE1 LYS 251 HE3 -0.03 0.01 -0.02 -0.04 2.99 2.91 1ughE1 LYS 252 H -0.21 0.43 -0.07 -0.55 8.42 8.02 1ughE1 LYS 252 HA -0.13 0.00 0.37 -0.75 4.32 3.80 1ughE1 LYS 252 HB2 -0.27 -0.05 0.08 -0.04 1.87 1.59 1ughE1 LYS 252 HB3 -0.09 0.11 0.04 -0.04 1.79 1.81 1ughE1 LYS 252 HG2 -0.04 0.04 -0.05 -0.04 1.46 1.36 1ughE1 LYS 252 HG3 -0.07 -0.04 0.06 -0.04 1.46 1.38 1ughE1 LYS 252 HD2 0.01 -0.08 -0.01 -0.04 1.69 1.57 1ughE1 LYS 252 HD3 0.01 0.03 -0.06 -0.04 1.68 1.62 1ughE1 LYS 252 HE2 0.04 -0.05 -0.05 -0.04 2.99 2.89 1ughE1 LYS 252 HE3 0.01 0.08 -0.18 -0.04 2.99 2.86 1ughE1 GLY 253 H -0.08 0.29 -0.66 -0.55 8.43 7.43 1ughE1 GLY 253 HA2 -0.15 0.12 0.66 -0.51 4.01 4.14 1ughE1 GLY 253 HA3 -0.12 0.01 0.21 -0.51 4.01 3.60 1ughE1 SER 254 H -0.09 0.49 -0.36 -0.55 8.46 7.96 1ughE1 SER 254 HA -0.07 0.07 0.35 -0.75 4.49 4.09 1ughE1 SER 254 HB2 -0.05 -0.06 0.05 -0.04 3.95 3.85 1ughE1 SER 254 HB3 -0.06 0.02 0.19 -0.04 3.93 4.04 1ughE1 ALA 255 H -0.09 0.12 -0.26 -0.55 8.40 7.62 1ughE1 ALA 255 HA -0.06 0.12 0.47 -0.75 4.34 4.11 1ughE1 ALA 255 HB3 -0.06 -0.01 0.02 -0.04 1.41 1.33 1ughE1 ILE 256 H -0.17 0.36 -0.53 -0.55 8.25 7.36 1ughE1 ILE 256 HA -0.18 0.02 0.42 -0.75 4.18 3.69 1ughE1 ILE 256 HB -0.32 0.07 -0.04 -0.04 1.89 1.56 1ughE1 ILE 256 HG12 -0.64 0.01 -0.09 -0.04 1.49 0.72 1ughE1 ILE 256 HG13 -0.33 -0.08 -0.07 -0.04 1.21 0.68 1ughE1 ILE 256 HG23 -0.56 0.00 -0.27 -0.04 0.93 0.06 1ughE1 ILE 256 HD13 -1.03 0.00 -0.06 -0.04 0.88 -0.24 1ughE1 ASP 257 H -0.02 0.18 0.16 -0.55 8.40 8.17 1ughE1 ASP 257 HA -0.05 0.05 0.47 -0.75 4.63 4.35 1ughE1 ASP 257 HB2 -0.04 0.11 0.17 -0.04 2.71 2.90 1ughE1 ASP 257 HB3 -0.05 0.06 0.27 -0.04 2.70 2.93 1ughE1 ARG 258 H -0.05 0.23 0.27 -0.55 8.46 8.36 1ughE1 ARG 258 HA -0.02 0.23 0.38 -0.75 4.34 4.18 1ughE1 ARG 258 HB2 -0.03 -0.05 0.14 -0.04 1.90 1.93 1ughE1 ARG 258 HB3 -0.01 0.01 0.12 -0.04 1.80 1.88 1ughE1 ARG 258 HG2 -0.02 -0.04 0.06 -0.04 1.67 1.62 1ughE1 ARG 258 HG3 -0.01 -0.03 0.03 -0.04 1.67 1.62 1ughE1 ARG 258 HD2 -0.07 0.08 -0.12 -0.04 3.22 3.07 1ughE1 ARG 258 HD3 -0.05 -0.01 0.12 -0.04 3.22 3.25 1ughE1 LYS 259 H -0.06 -0.04 -0.33 -0.55 8.42 7.42 1ughE1 LYS 259 HA -0.04 0.19 0.77 -0.75 4.32 4.47 1ughE1 LYS 259 HB2 -0.06 -0.06 0.05 -0.04 1.87 1.76 1ughE1 LYS 259 HB3 -0.06 0.04 0.02 -0.04 1.79 1.75 1ughE1 LYS 259 HG2 -0.03 0.04 0.03 -0.04 1.46 1.47 1ughE1 LYS 259 HG3 -0.03 -0.05 -0.06 -0.04 1.46 1.28 1ughE1 LYS 259 HD2 -0.04 -0.02 0.00 -0.04 1.69 1.60 1ughE1 LYS 259 HD3 -0.03 0.02 0.01 -0.04 1.68 1.63 1ughE1 LYS 259 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.91 1ughE1 LYS 259 HE3 -0.02 -0.02 0.00 -0.04 2.99 2.91 1ughE1 ARG 260 H -0.16 0.09 -0.12 -0.55 8.46 7.73 1ughE1 ARG 260 HA -0.24 0.16 0.85 -0.75 4.34 4.35 1ughE1 ARG 260 HB2 -0.22 -0.07 0.09 -0.04 1.90 1.66 1ughE1 ARG 260 HB3 -0.34 0.01 0.19 -0.04 1.80 1.61 1ughE1 ARG 260 HG2 -1.27 0.03 0.01 -0.04 1.67 0.40 1ughE1 ARG 260 HG3 -0.41 -0.10 0.22 -0.04 1.67 1.34 1ughE1 ARG 260 HD2 -0.15 0.38 0.17 -0.04 3.22 3.57 1ughE1 ARG 260 HD3 -0.17 -0.10 0.10 -0.04 3.22 3.00 1ughE1 HIS 261 H -0.16 0.40 0.14 -0.55 8.41 8.25 1ughE1 HIS 261 HA -0.27 0.12 0.89 -0.75 4.63 4.62 1ughE1 HIS 261 HB2 -0.01 -0.06 -0.19 -0.04 3.26 2.97 1ughE1 HIS 261 HB3 0.20 0.16 -0.07 -0.04 3.20 3.44 1ughE1 HIS 261 HD2 -0.05 -0.16 0.00 -0.04 6.97 6.71 1ughE1 HIS 261 HE1 -0.02 0.02 -0.75 -0.04 7.75 6.95 1ughE1 HIS 262 H -0.04 0.73 0.21 -0.55 8.41 8.76 1ughE1 HIS 262 HA 0.05 0.16 0.80 -0.75 4.63 4.88 1ughE1 HIS 262 HB2 0.05 -0.09 0.10 -0.04 3.26 3.28 1ughE1 HIS 262 HB3 0.02 -0.03 0.02 -0.04 3.20 3.17 1ughE1 HIS 262 HD2 0.01 0.02 -0.12 -0.04 6.97 6.83 1ughE1 HIS 262 HE1 0.02 0.10 -0.01 -0.04 7.75 7.82 1ughE1 VAL 263 H 0.09 0.25 0.19 -0.55 8.24 8.22 1ughE1 VAL 263 HA 0.11 0.20 1.02 -0.75 4.13 4.71 1ughE1 VAL 263 HB 0.01 -0.01 0.06 -0.04 2.12 2.14 1ughE1 VAL 263 HG13 -0.01 -0.02 -0.17 -0.04 0.97 0.73 1ughE1 VAL 263 HG23 -0.05 0.02 -0.27 -0.04 0.95 0.60 1ughE1 LEU 264 H -0.02 0.75 0.34 -0.55 8.37 8.89 1ughE1 LEU 264 HA -0.08 0.16 0.88 -0.75 4.35 4.56 1ughE1 LEU 264 HB2 -0.40 -0.06 0.11 -0.04 1.64 1.25 1ughE1 LEU 264 HB3 -0.79 -0.01 0.01 -0.04 1.64 0.80 1ughE1 LEU 264 HG -0.12 0.01 -0.31 -0.04 1.64 1.19 1ughE1 LEU 264 HD13 -0.32 -0.01 -0.09 -0.04 0.93 0.46 1ughE1 LEU 264 HD23 -0.10 0.10 -0.08 -0.04 0.89 0.77 1ughE1 GLN 265 H 0.07 0.27 0.15 -0.55 8.47 8.42 1ughE1 GLN 265 HA 0.31 0.25 0.93 -0.75 4.36 5.09 1ughE1 GLN 265 HB2 0.13 -0.02 0.04 -0.04 2.15 2.26 1ughE1 GLN 265 HB3 0.09 0.00 0.00 -0.04 2.02 2.07 1ughE1 GLN 265 HG2 0.05 -0.03 -0.13 -0.04 2.40 2.25 1ughE1 GLN 265 HG3 0.07 -0.01 -0.03 -0.04 2.39 2.39 1ughE1 GLN 265 HE21 0.02 0.02 -0.07 -0.04 6.97 6.89 1ughE1 GLN 265 HE22 0.04 -0.03 -0.07 -0.04 7.69 7.58 1ughE1 THR 266 H 0.39 0.46 0.30 -0.55 8.28 8.88 1ughE1 THR 266 HA 0.13 0.13 0.43 -0.75 4.39 4.32 1ughE1 THR 266 HB 0.12 0.15 -0.20 -0.04 4.32 4.35 1ughE1 THR 266 HG23 -0.11 0.05 -0.22 -0.04 1.22 0.90 1ughE1 ALA 267 H 0.06 0.18 -0.04 -0.55 8.40 8.05 1ughE1 ALA 267 HA 0.11 -0.04 0.47 -0.75 4.34 4.13 1ughE1 ALA 267 HB3 0.03 0.00 -0.05 -0.04 1.41 1.36 1ughE1 HIS 268 H 0.15 0.03 0.11 -0.55 8.41 8.16 1ughE1 HIS 268 HA 0.05 0.18 0.27 -0.75 4.63 4.37 1ughE1 HIS 268 HB2 0.08 -0.03 0.05 -0.04 3.26 3.31 1ughE1 HIS 268 HB3 -0.02 -0.08 0.08 -0.04 3.20 3.14 1ughE1 HIS 268 HD2 0.20 0.21 0.08 -0.04 6.97 7.41 1ughE1 HIS 268 HE1 0.12 -0.03 -0.02 -0.04 7.75 7.78 1ughE1 PRO 269 HA -1.06 0.12 0.29 -0.51 4.44 3.28 1ughE1 PRO 269 HB2 -0.89 0.14 0.11 -0.04 2.28 1.60 1ughE1 PRO 269 HB3 -2.53 0.05 0.02 -0.04 2.02 -0.48 1ughE1 PRO 269 HG2 -0.65 -0.07 -0.02 -0.04 2.03 1.25 1ughE1 PRO 269 HG3 -1.02 0.08 -0.01 -0.04 2.03 1.04 1ughE1 PRO 269 HD2 -1.09 0.06 0.16 -0.04 3.68 2.78 1ughE1 PRO 269 HD3 -1.11 0.22 0.11 -0.04 3.65 2.83 1ughE1 SER 270 H 0.29 -0.02 -0.71 -0.55 8.46 7.48 1ughE1 SER 270 HA 0.01 0.09 0.32 -0.75 4.49 4.16 1ughE1 SER 270 HB2 0.12 0.04 0.07 -0.04 3.95 4.13 1ughE1 SER 270 HB3 0.10 -0.04 0.05 -0.04 3.93 4.00 1ughE1 PRO 271 HA -0.06 0.11 0.39 -0.51 4.44 4.37 1ughE1 PRO 271 HB2 0.02 -0.00 0.07 -0.04 2.28 2.33 1ughE1 PRO 271 HB3 0.05 0.10 0.09 -0.04 2.02 2.21 1ughE1 PRO 271 HG2 0.02 0.05 0.08 -0.04 2.03 2.14 1ughE1 PRO 271 HG3 -0.00 0.13 0.07 -0.04 2.03 2.18 1ughE1 PRO 271 HD2 0.01 0.05 0.19 -0.04 3.68 3.89 1ughE1 PRO 271 HD3 -0.03 0.13 0.07 -0.04 3.65 3.78 1ughE1 LEU 272 H 0.00 0.01 -0.39 -0.55 8.37 7.44 1ughE1 LEU 272 HA 0.04 0.13 0.31 -0.75 4.35 4.07 1ughE1 LEU 272 HB2 0.01 -0.02 0.07 -0.04 1.64 1.66 1ughE1 LEU 272 HB3 0.00 -0.06 0.03 -0.04 1.64 1.57 1ughE1 LEU 272 HG 0.02 0.04 -0.00 -0.04 1.64 1.66 1ughE1 LEU 272 HD13 0.02 0.01 0.01 -0.04 0.93 0.94 1ughE1 LEU 272 HD23 0.01 -0.00 -0.02 -0.04 0.89 0.83 1ughE1 SER 273 H -0.01 0.16 -0.15 -0.55 8.46 7.91 1ughE1 SER 273 HA 0.03 0.25 0.92 -0.75 4.49 4.92 1ughE1 SER 273 HB2 0.02 -0.09 0.14 -0.04 3.95 3.99 1ughE1 SER 273 HB3 0.03 0.02 0.03 -0.04 3.93 3.97 1ughE1 VAL 274 H -0.12 0.44 -0.21 -0.55 8.24 7.79 1ughE1 VAL 274 HA -0.35 0.02 0.17 -0.75 4.13 3.21 1ughE1 VAL 274 HB -0.41 0.15 -0.29 -0.04 2.12 1.53 1ughE1 VAL 274 HG13 -0.51 0.06 -0.07 -0.04 0.97 0.40 1ughE1 VAL 274 HG23 -1.41 -0.04 -0.05 -0.04 0.95 -0.59 1ughE1 TYR 275 H 0.07 0.22 -0.30 -0.55 8.29 7.74 1ughE1 TYR 275 HA 0.11 0.13 0.59 -0.75 4.56 4.63 1ughE1 TYR 275 HB2 0.04 0.05 0.03 -0.04 3.06 3.14 1ughE1 TYR 275 HB3 0.07 0.04 0.11 -0.04 2.98 3.16 1ughE1 TYR 275 HD2 0.12 0.06 0.01 -0.04 7.15 7.30 1ughE1 TYR 275 HE2 0.11 0.01 -0.02 -0.04 6.85 6.91 1ughE1 ARG 276 H 0.04 0.50 -0.42 -0.55 8.46 8.03 1ughE1 ARG 276 HA 0.07 0.15 0.53 -0.75 4.34 4.34 1ughE1 ARG 276 HB2 0.03 0.10 0.15 -0.04 1.90 2.14 1ughE1 ARG 276 HB3 0.04 -0.03 0.19 -0.04 1.80 1.96 1ughE1 ARG 276 HG2 0.07 -0.02 0.02 -0.04 1.67 1.69 1ughE1 ARG 276 HG3 0.04 -0.07 0.08 -0.04 1.67 1.69 1ughE1 ARG 276 HD2 0.06 0.06 -0.03 -0.04 3.22 3.28 1ughE1 ARG 276 HD3 0.05 0.01 0.00 -0.04 3.22 3.24 1ughE1 GLY 277 H 0.02 0.15 -0.49 -0.55 8.43 7.56 1ughE1 GLY 277 HA2 0.01 0.12 0.19 -0.51 4.01 3.83 1ughE1 GLY 277 HA3 0.01 0.07 0.72 -0.51 4.01 4.30 1ughE1 PHE 278 H -0.01 0.16 -0.04 -0.55 8.34 7.89 1ughE1 PHE 278 HA -0.39 0.03 0.36 -0.75 4.62 3.87 1ughE1 PHE 278 HB2 -0.42 0.13 -0.24 -0.04 3.15 2.59 1ughE1 PHE 278 HB3 -0.55 0.05 0.06 -0.04 3.06 2.58 1ughE1 PHE 278 HD2 -0.90 0.09 -0.15 -0.04 7.28 6.28 1ughE1 PHE 278 HE2 -1.55 0.09 -0.19 -0.04 7.38 5.70 1ughE1 PHE 278 HZ -0.68 -0.01 -0.03 -0.04 7.32 6.56 1ughE1 PHE 279 H -0.14 0.43 0.03 -0.55 8.34 8.11 1ughE1 PHE 279 HA -0.25 -0.05 0.42 -0.75 4.62 3.99 1ughE1 PHE 279 HB2 -0.12 0.04 0.10 -0.04 3.15 3.13 1ughE1 PHE 279 HB3 -0.09 0.04 -0.05 -0.04 3.06 2.92 1ughE1 PHE 279 HD2 -0.48 -0.03 -0.07 -0.04 7.28 6.66 1ughE1 PHE 279 HE2 -0.33 0.04 -0.02 -0.04 7.38 7.03 1ughE1 PHE 279 HZ -0.12 -0.00 -0.01 -0.04 7.32 7.14 1ughE1 GLY 280 H -0.10 0.04 0.24 -0.55 8.43 8.07 1ughE1 GLY 280 HA2 -0.06 0.00 0.32 -0.51 4.01 3.75 1ughE1 GLY 280 HA3 -0.03 0.23 0.77 -0.51 4.01 4.47 1ughE1 CYS 281 H -0.34 0.59 0.03 -0.55 8.50 8.24 1ughE1 CYS 281 HA -0.12 0.15 0.33 -0.75 4.58 4.19 1ughE1 CYS 281 HB2 -0.41 -0.03 0.04 -0.04 2.97 2.53 1ughE1 CYS 281 HB3 -0.43 0.29 0.16 -0.04 2.97 2.95 1ughE1 ARG 282 H -0.23 0.03 -0.18 -0.55 8.46 7.52 1ughE1 ARG 282 HA -0.10 -0.05 0.27 -0.75 4.34 3.71 1ughE1 ARG 282 HB2 -0.03 0.23 -0.04 -0.04 1.90 2.02 1ughE1 ARG 282 HB3 -0.03 -0.10 0.20 -0.04 1.80 1.82 1ughE1 ARG 282 HG2 -0.07 -0.07 -0.07 -0.04 1.67 1.42 1ughE1 ARG 282 HG3 -0.05 0.29 -0.22 -0.04 1.67 1.64 1ughE1 ARG 282 HD2 -0.03 0.04 -0.00 -0.04 3.22 3.19 1ughE1 ARG 282 HD3 -0.02 -0.01 0.01 -0.04 3.22 3.16 1ughE1 HIS 283 H -0.32 0.09 -0.29 -0.55 8.41 7.34 1ughE1 HIS 283 HA -0.19 0.19 0.28 -0.75 4.63 4.15 1ughE1 HIS 283 HB2 -0.68 -0.06 -0.04 -0.04 3.26 2.43 1ughE1 HIS 283 HB3 -0.34 0.04 -0.11 -0.04 3.20 2.74 1ughE1 HIS 283 HD2 -0.12 0.26 -0.21 -0.04 6.97 6.85 1ughE1 HIS 283 HE1 0.33 -0.04 -0.51 -0.04 7.75 7.49 1ughE1 PHE 284 H -0.35 0.03 -0.35 -0.55 8.34 7.12 1ughE1 PHE 284 HA -0.36 0.15 0.44 -0.75 4.62 4.10 1ughE1 PHE 284 HB2 -0.56 -0.01 -0.02 -0.04 3.15 2.52 1ughE1 PHE 284 HB3 -1.64 0.06 -0.02 -0.04 3.06 1.41 1ughE1 PHE 284 HD2 -1.75 0.01 -0.09 -0.04 7.28 5.41 1ughE1 PHE 284 HE2 -0.49 0.02 -0.07 -0.04 7.38 6.79 1ughE1 PHE 284 HZ -0.09 -0.00 -0.06 -0.04 7.32 7.12 1ughE1 SER 285 H -0.00 0.10 -0.19 -0.55 8.46 7.83 1ughE1 SER 285 HA 0.12 0.08 0.39 -0.75 4.49 4.33 1ughE1 SER 285 HB2 0.03 0.03 0.06 -0.04 3.95 4.03 1ughE1 SER 285 HB3 0.03 0.10 0.06 -0.04 3.93 4.09 1ughE1 LYS 286 H -0.01 0.43 -0.09 -0.55 8.42 8.19 1ughE1 LYS 286 HA -0.01 0.02 0.32 -0.75 4.32 3.90 1ughE1 LYS 286 HB2 -0.07 0.02 0.07 -0.04 1.87 1.85 1ughE1 LYS 286 HB3 -0.06 -0.00 0.01 -0.04 1.79 1.70 1ughE1 LYS 286 HG2 -0.02 -0.05 0.04 -0.04 1.46 1.39 1ughE1 LYS 286 HG3 -0.02 0.09 0.14 -0.04 1.46 1.63 1ughE1 LYS 286 HD2 0.01 -0.01 -0.16 -0.04 1.69 1.49 1ughE1 LYS 286 HD3 -0.03 -0.05 -0.01 -0.04 1.68 1.54 1ughE1 LYS 286 HE2 -0.01 -0.08 0.01 -0.04 2.99 2.87 1ughE1 LYS 286 HE3 -0.01 -0.04 0.01 -0.04 2.99 2.92 1ughE1 THR 287 H 0.01 0.42 -0.36 -0.55 8.28 7.81 1ughE1 THR 287 HA 0.01 0.04 0.35 -0.75 4.39 4.04 1ughE1 THR 287 HB 0.30 0.05 0.13 -0.04 4.32 4.76 1ughE1 THR 287 HG23 0.21 -0.01 -0.16 -0.04 1.22 1.22 1ughE1 ASN 288 H 0.19 0.40 -0.22 -0.55 8.53 8.35 1ughE1 ASN 288 HA 0.07 0.02 0.48 -0.75 4.76 4.56 1ughE1 ASN 288 HB2 0.17 0.16 0.23 -0.04 2.88 3.39 1ughE1 ASN 288 HB3 0.09 -0.03 0.09 -0.04 2.79 2.90 1ughE1 ASN 288 HD21 0.08 0.29 0.16 -0.04 7.03 7.51 1ughE1 ASN 288 HD22 0.23 -0.06 0.07 -0.04 7.74 7.94 1ughE1 GLU 289 H 0.03 0.39 -0.22 -0.55 8.60 8.26 1ughE1 GLU 289 HA 0.01 0.00 0.43 -0.75 4.29 3.98 1ughE1 GLU 289 HB2 0.00 -0.01 0.09 -0.04 2.09 2.13 1ughE1 GLU 289 HB3 -0.03 0.15 0.20 -0.04 1.99 2.27 1ughE1 GLU 289 HG2 -0.03 0.01 -0.17 -0.04 2.34 2.11 1ughE1 GLU 289 HG3 -0.01 -0.04 0.02 -0.04 2.34 2.27 1ughE1 LEU 290 H -0.06 0.56 -0.01 -0.55 8.37 8.31 1ughE1 LEU 290 HA -0.17 -0.01 0.35 -0.75 4.35 3.77 1ughE1 LEU 290 HB2 -0.14 0.12 0.10 -0.04 1.64 1.67 1ughE1 LEU 290 HB3 -0.70 0.02 0.01 -0.04 1.64 0.92 1ughE1 LEU 290 HG -0.14 0.20 0.10 -0.04 1.64 1.76 1ughE1 LEU 290 HD13 -0.18 -0.03 -0.08 -0.04 0.93 0.60 1ughE1 LEU 290 HD23 -0.31 -0.02 -0.01 -0.04 0.89 0.51 1ughE1 LEU 291 H -0.01 0.39 -0.30 -0.55 8.37 7.91 1ughE1 LEU 291 HA 0.04 0.11 0.43 -0.75 4.35 4.17 1ughE1 LEU 291 HB2 0.01 -0.02 0.11 -0.04 1.64 1.71 1ughE1 LEU 291 HB3 0.00 0.07 -0.23 -0.04 1.64 1.44 1ughE1 LEU 291 HG 0.03 0.28 -0.01 -0.04 1.64 1.90 1ughE1 LEU 291 HD13 -0.03 -0.05 -0.13 -0.04 0.93 0.68 1ughE1 LEU 291 HD23 0.04 -0.00 -0.05 -0.04 0.89 0.84 1ughE1 GLN 292 H 0.00 0.56 0.02 -0.55 8.47 8.51 1ughE1 GLN 292 HA 0.00 0.13 0.43 -0.75 4.36 4.17 1ughE1 GLN 292 HB2 0.00 0.08 0.22 -0.04 2.15 2.41 1ughE1 GLN 292 HB3 0.01 -0.09 0.04 -0.04 2.02 1.93 1ughE1 GLN 292 HG2 0.01 -0.04 0.10 -0.04 2.40 2.43 1ughE1 GLN 292 HG3 0.01 0.15 0.20 -0.04 2.39 2.71 1ughE1 GLN 292 HE21 0.02 -0.10 -0.04 -0.04 6.97 6.80 1ughE1 GLN 292 HE22 0.02 0.15 -0.07 -0.04 7.69 7.75 1ughE1 LYS 293 H -0.01 0.58 -0.17 -0.55 8.42 8.26 1ughE1 LYS 293 HA -0.00 -0.04 0.43 -0.75 4.32 3.96 1ughE1 LYS 293 HB2 -0.02 -0.05 0.09 -0.04 1.87 1.85 1ughE1 LYS 293 HB3 -0.04 0.15 0.10 -0.04 1.79 1.97 1ughE1 LYS 293 HG2 0.01 0.05 -0.13 -0.04 1.46 1.34 1ughE1 LYS 293 HG3 -0.00 -0.08 0.06 -0.04 1.46 1.39 1ughE1 LYS 293 HD2 -0.01 -0.06 -0.02 -0.04 1.69 1.56 1ughE1 LYS 293 HD3 -0.03 -0.05 -0.02 -0.04 1.68 1.53 1ughE1 LYS 293 HE2 -0.11 0.05 0.00 -0.04 2.99 2.89 1ughE1 LYS 293 HE3 0.01 0.05 -0.06 -0.04 2.99 2.95 1ughE1 SER 294 H 0.02 0.40 -0.36 -0.55 8.46 7.98 1ughE1 SER 294 HA 0.04 0.00 0.57 -0.75 4.49 4.35 1ughE1 SER 294 HB2 0.07 0.09 0.19 -0.04 3.95 4.25 1ughE1 SER 294 HB3 0.07 -0.07 0.14 -0.04 3.93 4.03 1ughE1 GLY 295 H 0.01 0.34 -0.43 -0.55 8.43 7.81 1ughE1 GLY 295 HA2 0.01 -0.01 0.29 -0.51 4.01 3.79 1ughE1 GLY 295 HA3 0.01 0.03 0.62 -0.51 4.01 4.16 1ughE1 LYS 296 H 0.01 0.52 -0.02 -0.55 8.42 8.37 1ughE1 LYS 296 HA 0.00 0.12 0.85 -0.75 4.32 4.54 1ughE1 LYS 296 HB2 0.01 -0.03 -0.09 -0.04 1.87 1.71 1ughE1 LYS 296 HB3 0.00 -0.00 0.00 -0.04 1.79 1.75 1ughE1 LYS 296 HG2 0.01 0.03 -0.22 -0.04 1.46 1.24 1ughE1 LYS 296 HG3 0.02 0.04 -0.27 -0.04 1.46 1.22 1ughE1 LYS 296 HD2 0.02 -0.02 -0.04 -0.04 1.69 1.61 1ughE1 LYS 296 HD3 0.01 -0.02 -0.04 -0.04 1.68 1.58 1ughE1 LYS 296 HE2 0.02 -0.05 -0.02 -0.04 2.99 2.89 1ughE1 LYS 296 HE3 0.04 0.03 -0.01 -0.04 2.99 3.00 1ughE1 LYS 297 H -0.01 0.11 0.09 -0.55 8.42 8.06 1ughE1 LYS 297 HA -0.01 0.05 0.44 -0.75 4.32 4.04 1ughE1 LYS 297 HB2 -0.02 -0.01 0.15 -0.04 1.87 1.95 1ughE1 LYS 297 HB3 -0.03 0.11 -0.01 -0.04 1.79 1.82 1ughE1 LYS 297 HG2 -0.01 -0.01 0.03 -0.04 1.46 1.44 1ughE1 LYS 297 HG3 -0.00 -0.01 0.03 -0.04 1.46 1.44 1ughE1 LYS 297 HD2 -0.00 0.00 0.03 -0.04 1.69 1.68 1ughE1 LYS 297 HD3 -0.01 0.01 0.01 -0.04 1.68 1.65 1ughE1 LYS 297 HE2 0.00 -0.01 0.00 -0.04 2.99 2.94 1ughE1 LYS 297 HE3 0.00 0.00 0.01 -0.04 2.99 2.96 1ughE1 PRO 298 HA -0.05 0.06 0.40 -0.51 4.44 4.34 1ughE1 PRO 298 HB2 -0.02 0.03 0.04 -0.04 2.28 2.30 1ughE1 PRO 298 HB3 0.01 0.07 0.18 -0.04 2.02 2.24 1ughE1 PRO 298 HG2 -0.02 -0.02 -0.04 -0.04 2.03 1.91 1ughE1 PRO 298 HG3 0.01 0.01 0.06 -0.04 2.03 2.06 1ughE1 PRO 298 HD2 -0.01 0.02 0.22 -0.04 3.68 3.87 1ughE1 PRO 298 HD3 -0.00 0.20 0.22 -0.04 3.65 4.03 1ughE1 ILE 299 H -0.23 0.06 0.12 -0.55 8.25 7.65 1ughE1 ILE 299 HA -0.34 0.23 0.64 -0.75 4.18 3.95 1ughE1 ILE 299 HB -1.60 -0.09 0.03 -0.04 1.89 0.20 1ughE1 ILE 299 HG12 -0.32 -0.01 -0.06 -0.04 1.49 1.06 1ughE1 ILE 299 HG13 -0.64 -0.06 -0.11 -0.04 1.21 0.37 1ughE1 ILE 299 HG23 -1.32 -0.01 -0.24 -0.04 0.93 -0.67 1ughE1 ILE 299 HD13 -0.24 0.05 -0.19 -0.04 0.88 0.46 1ughE1 ASP 300 H -0.22 0.29 0.04 -0.55 8.40 7.96 1ughE1 ASP 300 HA -0.04 0.11 0.74 -0.75 4.63 4.69 1ughE1 ASP 300 HB2 -0.02 0.11 0.06 -0.04 2.71 2.82 1ughE1 ASP 300 HB3 0.01 0.04 0.21 -0.04 2.70 2.91 1ughE1 TRP 301 H 0.02 0.30 -0.16 -0.55 7.97 7.59 1ughE1 TRP 301 HA 0.01 0.11 0.24 -0.75 4.62 4.22 1ughE1 TRP 301 HB2 0.05 -0.01 -0.05 -0.04 3.23 3.17 1ughE1 TRP 301 HB3 -0.07 0.00 -0.06 -0.04 3.23 3.06 1ughE1 TRP 301 HD1 0.01 0.01 -0.04 -0.04 7.22 7.15 1ughE1 TRP 301 HE1 0.03 0.21 0.05 -0.04 10.20 10.45 1ughE1 TRP 301 HE3 -1.85 0.01 -0.08 -0.04 7.59 5.62 1ughE1 TRP 301 HZ2 -0.03 0.05 -0.04 -0.04 7.44 7.38 1ughE1 TRP 301 HZ3 -1.36 -0.01 -0.11 -0.04 7.13 5.60 1ughE1 TRP 301 HH2 -0.15 0.02 -0.12 -0.04 7.19 6.90 1ughE1 LYS 302 H 0.33 0.05 -0.41 -0.55 8.42 7.84 1ughE1 LYS 302 HA 0.31 0.12 0.50 -0.75 4.32 4.50 1ughE1 LYS 302 HB2 -0.02 0.05 0.12 -0.04 1.87 1.97 1ughE1 LYS 302 HB3 0.20 -0.03 -0.07 -0.04 1.79 1.84 1ughE1 LYS 302 HG2 0.14 -0.13 -0.11 -0.04 1.46 1.32 1ughE1 LYS 302 HG3 0.09 0.04 -0.31 -0.04 1.46 1.24 1ughE1 LYS 302 HD2 0.02 0.03 -0.02 -0.04 1.69 1.68 1ughE1 LYS 302 HD3 0.07 0.10 -0.03 -0.04 1.68 1.78 1ughE1 LYS 302 HE2 0.04 -0.01 -0.08 -0.04 2.99 2.90 1ughE1 LYS 302 HE3 0.03 0.00 -0.03 -0.04 2.99 2.96 1ughE1 GLU 303 H 0.23 0.35 -0.48 -0.55 8.60 8.16 1ughE1 GLU 303 HA 0.11 0.07 0.43 -0.75 4.29 4.14 1ughE1 GLU 303 HB2 0.10 -0.08 0.10 -0.04 2.09 2.17 1ughE1 GLU 303 HB3 0.16 0.08 0.19 -0.04 1.99 2.38 1ughE1 GLU 303 HG2 0.08 0.00 -0.03 -0.04 2.34 2.35 1ughE1 GLU 303 HG3 0.06 -0.03 0.01 -0.04 2.34 2.34 1ughE1 LEU 304 H 0.10 0.55 0.14 -0.55 8.37 8.60 1ughE1 LEU 304 HA 0.10 0.06 0.68 -0.75 4.35 4.44 1ughE1 LEU 304 HB2 -0.02 0.13 0.00 -0.04 1.64 1.71 1ughE1 LEU 304 HB3 -0.09 -0.01 0.03 -0.04 1.64 1.53 1ughE1 LEU 304 HG 0.31 0.15 -0.38 -0.04 1.64 1.68 1ughE1 LEU 304 HD13 -0.01 -0.01 -0.09 -0.04 0.93 0.79 1ughE1 LEU 304 HD23 -0.71 0.01 -0.04 -0.04 0.89 0.11