============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 42 rings ring int. center anis. iso. HIS 12 0.900 7.430 39.008 26.062 -99.200 -91.000 TRP 15 1.040 8.174 46.001 19.683 -99.200 -91.000 TRP6 15 1.020 10.201 47.044 20.327 -99.200 -91.000 TYR 18 0.840 8.268 49.535 25.743 -99.200 -91.000 PHE 19 1.000 8.193 52.649 17.870 -99.200 -91.000 HIS 25 0.900 10.226 65.575 10.338 -99.200 -91.000 PHE 37 1.000 9.633 37.885 9.095 -99.200 -91.000 HIS 45 0.900 0.766 45.935 -7.288 -99.200 -91.000 PHE 50 1.000 3.272 49.205 0.466 -99.200 -91.000 PHE 71 1.000 11.893 52.589 9.439 -99.200 -91.000 HIS 77 0.900 16.254 34.669 14.821 -99.200 -91.000 PHE 79 1.000 15.813 29.367 5.471 -99.200 -91.000 TYR 87 0.840 7.671 33.085 8.405 -99.200 -91.000 TYR 96 0.840 8.946 43.443 -6.927 -99.200 -91.000 HIS 106 0.900 22.083 43.829 0.895 -99.200 -91.000 TYR 109 0.840 17.929 37.692 0.169 -99.200 -91.000 PHE 111 1.000 22.853 39.170 10.437 -99.200 -91.000 TRP 116 1.040 25.768 35.700 2.876 -99.200 -91.000 TRP6 116 1.020 27.239 35.446 1.031 -99.200 -91.000 PHE 118 1.000 32.198 31.937 11.907 -99.200 -91.000 HIS 125 0.900 40.535 35.293 12.716 -99.200 -91.000 PHE 133 1.000 36.276 39.781 14.506 -99.200 -91.000 PHE 140 1.000 29.478 26.280 4.568 -99.200 -91.000 TYR 141 0.840 32.916 19.837 7.481 -99.200 -91.000 HIS 144 0.900 26.059 14.016 3.795 -99.200 -91.000 TYR 153 0.840 36.373 14.274 17.527 -99.200 -91.000 HIS 161 0.900 19.288 30.833 9.291 -99.200 -91.000 HIS 163 0.900 17.068 30.697 13.968 -99.200 -91.000 HIS 175 0.900 34.395 4.514 16.612 -99.200 -91.000 PHE 177 1.000 32.632 15.094 12.595 -99.200 -91.000 TYR 190 0.840 24.044 26.117 5.451 -99.200 -91.000 PHE 196 1.000 32.533 22.150 25.053 -99.200 -91.000 TYR 201 0.840 34.371 35.806 30.976 -99.200 -91.000 TYR 212 0.840 29.551 51.307 20.861 -99.200 -91.000 TYR 215 0.840 23.475 43.316 29.633 -99.200 -91.000 TYR 228 0.840 34.607 42.862 26.104 -99.200 -91.000 TRP 231 1.040 36.376 41.731 19.782 -99.200 -91.000 TRP6 231 1.020 35.996 40.388 21.671 -99.200 -91.000 PHE 239 1.000 25.648 40.342 5.298 -99.200 -91.000 HIS 251 0.900 38.268 34.691 29.298 -99.200 -91.000 HIS 258 0.900 38.326 30.407 22.062 -99.200 -91.000 HIS 273 0.900 20.720 48.661 32.702 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1auxA1 ALA 112 HA 0.01 -0.10 0.22 -0.75 4.34 3.72 1auxA1 ALA 112 HB3 0.01 -0.01 0.03 -0.04 1.41 1.41 1auxA1 ALA 113 H 0.01 0.03 0.10 -0.55 8.40 7.99 1auxA1 ALA 113 HA 0.02 0.24 1.05 -0.75 4.34 4.89 1auxA1 ALA 113 HB3 0.01 -0.03 -0.02 -0.04 1.41 1.32 1auxA1 ARG 114 H 0.00 0.67 0.36 -0.55 8.46 8.94 1auxA1 ARG 114 HA 0.02 0.17 1.01 -0.75 4.34 4.78 1auxA1 ARG 114 HB2 -0.02 0.02 0.11 -0.04 1.90 1.97 1auxA1 ARG 114 HB3 -0.00 0.01 -0.05 -0.04 1.80 1.72 1auxA1 ARG 114 HG2 0.02 0.00 -0.18 -0.04 1.67 1.47 1auxA1 ARG 114 HG3 0.01 0.01 -0.09 -0.04 1.67 1.56 1auxA1 ARG 114 HD2 0.04 -0.01 0.04 -0.04 3.22 3.25 1auxA1 ARG 114 HD3 0.03 0.21 -0.16 -0.04 3.22 3.26 1auxA1 VAL 115 H 0.02 0.24 0.20 -0.55 8.24 8.15 1auxA1 VAL 115 HA -0.02 0.27 0.90 -0.75 4.13 4.53 1auxA1 VAL 115 HB 0.03 0.06 0.14 -0.04 2.12 2.31 1auxA1 VAL 115 HG13 0.00 -0.03 -0.17 -0.04 0.97 0.73 1auxA1 VAL 115 HG23 0.01 -0.00 -0.01 -0.04 0.95 0.90 1auxA1 LEU 116 H -0.08 0.66 0.33 -0.55 8.37 8.74 1auxA1 LEU 116 HA -0.01 0.22 0.92 -0.75 4.35 4.72 1auxA1 LEU 116 HB2 -0.24 0.04 -0.16 -0.04 1.64 1.25 1auxA1 LEU 116 HB3 -0.32 -0.02 0.03 -0.04 1.64 1.29 1auxA1 LEU 116 HG -0.24 -0.03 -0.58 -0.04 1.64 0.74 1auxA1 LEU 116 HD13 0.01 0.04 -0.36 -0.04 0.93 0.58 1auxA1 LEU 116 HD23 -0.90 -0.02 -0.19 -0.04 0.89 -0.26 1auxA1 LEU 117 H -0.01 0.62 0.32 -0.55 8.37 8.75 1auxA1 LEU 117 HA -0.05 0.28 0.89 -0.75 4.35 4.72 1auxA1 LEU 117 HB2 -0.01 -0.04 -0.01 -0.04 1.64 1.55 1auxA1 LEU 117 HB3 -0.03 0.05 0.16 -0.04 1.64 1.78 1auxA1 LEU 117 HG -0.09 -0.07 -0.42 -0.04 1.64 1.02 1auxA1 LEU 117 HD13 -0.04 0.01 -0.23 -0.04 0.93 0.63 1auxA1 LEU 117 HD23 -0.02 -0.00 -0.14 -0.04 0.89 0.69 1auxA1 VAL 118 H -0.07 0.68 0.43 -0.55 8.24 8.72 1auxA1 VAL 118 HA -0.21 0.19 1.06 -0.75 4.13 4.41 1auxA1 VAL 118 HB -0.06 -0.08 0.18 -0.04 2.12 2.12 1auxA1 VAL 118 HG13 -0.71 -0.01 -0.16 -0.04 0.97 0.04 1auxA1 VAL 118 HG23 -0.20 0.03 -0.16 -0.04 0.95 0.57 1auxA1 ILE 119 H -0.23 0.68 0.27 -0.55 8.25 8.42 1auxA1 ILE 119 HA -0.20 0.41 0.91 -0.75 4.18 4.54 1auxA1 ILE 119 HB -0.50 -0.11 0.26 -0.04 1.89 1.50 1auxA1 ILE 119 HG12 -0.26 0.04 -0.23 -0.04 1.49 1.00 1auxA1 ILE 119 HG13 -0.23 0.02 -0.20 -0.04 1.21 0.76 1auxA1 ILE 119 HG23 -0.99 -0.01 -0.17 -0.04 0.93 -0.27 1auxA1 ILE 119 HD13 -0.40 -0.00 -0.13 -0.04 0.88 0.31 1auxA1 ASP 120 H -0.04 0.56 0.16 -0.55 8.40 8.53 1auxA1 ASP 120 HA -0.01 0.05 0.51 -0.75 4.63 4.42 1auxA1 ASP 120 HB2 0.08 -0.02 -0.29 -0.04 2.71 2.43 1auxA1 ASP 120 HB3 0.31 0.06 -0.11 -0.04 2.70 2.93 1auxA1 GLU 121 H 0.07 0.14 0.07 -0.55 8.60 8.34 1auxA1 GLU 121 HA 0.05 0.06 0.51 -0.75 4.29 4.16 1auxA1 GLU 121 HB2 0.08 0.01 0.07 -0.04 2.09 2.20 1auxA1 GLU 121 HB3 0.05 0.03 0.12 -0.04 1.99 2.15 1auxA1 GLU 121 HG2 0.10 -0.02 0.11 -0.04 2.34 2.49 1auxA1 GLU 121 HG3 0.13 -0.10 -0.08 -0.04 2.34 2.25 1auxA1 PRO 122 HA 0.07 0.11 0.26 -0.51 4.44 4.37 1auxA1 PRO 122 HB2 0.04 0.05 -0.01 -0.04 2.28 2.31 1auxA1 PRO 122 HB3 0.04 0.03 0.12 -0.04 2.02 2.17 1auxA1 PRO 122 HG2 0.07 -0.00 0.05 -0.04 2.03 2.11 1auxA1 PRO 122 HG3 0.05 0.06 0.08 -0.04 2.03 2.18 1auxA1 PRO 122 HD2 0.06 0.05 0.23 -0.04 3.68 3.98 1auxA1 PRO 122 HD3 0.05 0.13 0.20 -0.04 3.65 3.99 1auxA1 HIS 123 H 0.16 -0.01 -0.56 -0.55 8.41 7.45 1auxA1 HIS 123 HA 0.00 0.02 0.15 -0.75 4.63 4.04 1auxA1 HIS 123 HB2 0.01 -0.04 0.02 -0.04 3.26 3.22 1auxA1 HIS 123 HB3 0.02 0.02 -0.06 -0.04 3.20 3.13 1auxA1 HIS 123 HD2 -0.00 -0.01 0.01 -0.04 6.97 6.92 1auxA1 HIS 123 HE1 -0.04 -0.00 -0.04 -0.04 7.75 7.62 1auxA1 THR 124 H 0.08 0.34 -0.25 -0.55 8.28 7.89 1auxA1 THR 124 HA -0.21 0.14 0.96 -0.75 4.39 4.53 1auxA1 THR 124 HB -0.39 -0.01 0.07 -0.04 4.32 3.94 1auxA1 THR 124 HG23 -0.71 0.00 -0.10 -0.04 1.22 0.37 1auxA1 ASP 125 H -0.16 0.19 0.04 -0.55 8.40 7.93 1auxA1 ASP 125 HA -0.00 0.13 0.50 -0.75 4.63 4.50 1auxA1 ASP 125 HB2 -0.09 0.09 0.09 -0.04 2.71 2.76 1auxA1 ASP 125 HB3 -0.14 0.01 0.20 -0.04 2.70 2.72 1auxA1 TRP 126 H 0.23 0.45 0.19 -0.55 7.97 8.30 1auxA1 TRP 126 HA 0.35 0.04 0.20 -0.75 4.62 4.46 1auxA1 TRP 126 HB2 0.14 0.02 0.07 -0.04 3.23 3.42 1auxA1 TRP 126 HB3 0.37 0.03 -0.04 -0.04 3.23 3.54 1auxA1 TRP 126 HD1 0.07 0.08 0.00 -0.04 7.22 7.33 1auxA1 TRP 126 HE1 0.04 -0.02 -0.06 -0.04 10.20 10.12 1auxA1 TRP 126 HE3 0.12 -0.03 -0.06 -0.04 7.59 7.58 1auxA1 TRP 126 HZ2 -0.01 0.03 -0.06 -0.04 7.44 7.36 1auxA1 TRP 126 HZ3 -0.18 0.12 -0.00 -0.04 7.13 7.02 1auxA1 TRP 126 HH2 -0.08 0.01 -0.05 -0.04 7.19 7.02 1auxA1 ALA 127 H 0.23 0.12 -0.16 -0.55 8.40 8.04 1auxA1 ALA 127 HA 0.22 0.07 0.24 -0.75 4.34 4.11 1auxA1 ALA 127 HB3 0.08 0.03 0.06 -0.04 1.41 1.54 1auxA1 LYS 128 H 0.02 0.18 -0.47 -0.55 8.42 7.59 1auxA1 LYS 128 HA -0.07 0.04 0.38 -0.75 4.32 3.92 1auxA1 LYS 128 HB2 -0.19 -0.06 0.08 -0.04 1.87 1.66 1auxA1 LYS 128 HB3 -0.36 0.27 0.16 -0.04 1.79 1.82 1auxA1 LYS 128 HG2 -0.71 0.06 -0.45 -0.04 1.46 0.32 1auxA1 LYS 128 HG3 -0.29 -0.02 -0.03 -0.04 1.46 1.08 1auxA1 LYS 128 HD2 -0.32 -0.03 0.00 -0.04 1.69 1.31 1auxA1 LYS 128 HD3 -0.80 0.00 0.00 -0.04 1.68 0.84 1auxA1 LYS 128 HE2 -0.79 0.00 -0.06 -0.04 2.99 2.10 1auxA1 LYS 128 HE3 -0.30 0.01 -0.04 -0.04 2.99 2.62 1auxA1 TYR 129 H 0.02 0.26 -0.04 -0.55 8.29 7.97 1auxA1 TYR 129 HA -0.04 0.07 0.46 -0.75 4.56 4.29 1auxA1 TYR 129 HB2 0.02 0.05 0.07 -0.04 3.06 3.17 1auxA1 TYR 129 HB3 -0.12 0.01 0.01 -0.04 2.98 2.84 1auxA1 TYR 129 HD2 -0.21 0.04 -0.09 -0.04 7.15 6.85 1auxA1 TYR 129 HE2 -0.24 -0.07 -0.07 -0.04 6.85 6.43 1auxA1 PHE 130 H 0.37 0.38 -0.27 -0.55 8.34 8.27 1auxA1 PHE 130 HA 0.10 0.09 0.59 -0.75 4.62 4.65 1auxA1 PHE 130 HB2 0.12 0.01 -0.05 -0.04 3.15 3.19 1auxA1 PHE 130 HB3 0.06 0.01 0.05 -0.04 3.06 3.14 1auxA1 PHE 130 HD2 0.17 0.05 -0.11 -0.04 7.28 7.34 1auxA1 PHE 130 HE2 -0.03 -0.02 -0.10 -0.04 7.38 7.18 1auxA1 PHE 130 HZ -0.12 -0.01 -0.12 -0.04 7.32 7.02 1auxA1 LYS 131 H 0.10 0.28 -0.54 -0.55 8.42 7.71 1auxA1 LYS 131 HA 0.08 -0.04 0.47 -0.75 4.32 4.07 1auxA1 LYS 131 HB2 0.02 0.06 0.26 -0.04 1.87 2.17 1auxA1 LYS 131 HB3 0.00 0.03 0.17 -0.04 1.79 1.95 1auxA1 LYS 131 HG2 0.01 -0.01 -0.06 -0.04 1.46 1.36 1auxA1 LYS 131 HG3 0.02 -0.04 0.08 -0.04 1.46 1.47 1auxA1 LYS 131 HD2 -0.02 -0.00 0.02 -0.04 1.69 1.64 1auxA1 LYS 131 HD3 -0.01 -0.04 -0.00 -0.04 1.68 1.59 1auxA1 LYS 131 HE2 -0.00 -0.03 -0.01 -0.04 2.99 2.90 1auxA1 LYS 131 HE3 -0.01 0.09 0.01 -0.04 2.99 3.04 1auxA1 GLY 132 H 0.05 0.11 0.18 -0.55 8.43 8.22 1auxA1 GLY 132 HA2 0.03 -0.03 0.31 -0.51 4.01 3.81 1auxA1 GLY 132 HA3 0.03 0.06 0.28 -0.51 4.01 3.87 1auxA1 LYS 133 H 0.08 0.39 -0.63 -0.55 8.42 7.71 1auxA1 LYS 133 HA 0.04 -0.01 0.45 -0.75 4.32 4.04 1auxA1 LYS 133 HB2 0.16 0.07 0.08 -0.04 1.87 2.14 1auxA1 LYS 133 HB3 0.08 -0.05 -0.07 -0.04 1.79 1.70 1auxA1 LYS 133 HG2 0.04 0.13 -0.08 -0.04 1.46 1.50 1auxA1 LYS 133 HG3 0.01 -0.02 -0.03 -0.04 1.46 1.38 1auxA1 LYS 133 HD2 0.01 -0.04 -0.04 -0.04 1.69 1.59 1auxA1 LYS 133 HD3 0.02 0.00 -0.04 -0.04 1.68 1.62 1auxA1 LYS 133 HE2 0.00 0.01 -0.03 -0.04 2.99 2.93 1auxA1 LYS 133 HE3 -0.02 0.01 -0.04 -0.04 2.99 2.90 1auxA1 LYS 134 H 0.02 0.13 0.16 -0.55 8.42 8.18 1auxA1 LYS 134 HA 0.03 0.27 1.00 -0.75 4.32 4.87 1auxA1 LYS 134 HB2 0.02 -0.12 -0.18 -0.04 1.87 1.55 1auxA1 LYS 134 HB3 0.03 0.05 -0.49 -0.04 1.79 1.34 1auxA1 LYS 134 HG2 0.03 -0.03 -0.35 -0.04 1.46 1.06 1auxA1 LYS 134 HG3 0.03 0.21 -0.40 -0.04 1.46 1.26 1auxA1 LYS 134 HD2 0.02 -0.08 -0.10 -0.04 1.69 1.49 1auxA1 LYS 134 HD3 0.02 -0.01 -0.12 -0.04 1.68 1.54 1auxA1 LYS 134 HE2 0.03 -0.10 -0.36 -0.04 2.99 2.52 1auxA1 LYS 134 HE3 0.02 -0.03 -0.17 -0.04 2.99 2.78 1auxA1 ILE 135 H 0.00 0.50 0.10 -0.55 8.25 8.30 1auxA1 ILE 135 HA -0.11 0.03 0.51 -0.75 4.18 3.87 1auxA1 ILE 135 HB -0.00 0.00 0.06 -0.04 1.89 1.91 1auxA1 ILE 135 HG12 -0.10 0.08 -0.07 -0.04 1.49 1.36 1auxA1 ILE 135 HG13 -0.03 -0.02 -0.13 -0.04 1.21 0.99 1auxA1 ILE 135 HG23 -0.13 0.01 -0.14 -0.04 0.93 0.63 1auxA1 ILE 135 HD13 -0.05 0.02 -0.19 -0.04 0.88 0.62 1auxA1 HIS 136 H -0.21 0.19 0.22 -0.55 8.41 8.07 1auxA1 HIS 136 HA 0.01 0.04 0.35 -0.75 4.63 4.27 1auxA1 HIS 136 HB2 0.01 0.14 0.06 -0.04 3.26 3.44 1auxA1 HIS 136 HB3 0.01 0.00 0.24 -0.04 3.20 3.40 1auxA1 HIS 136 HD2 0.01 -0.03 0.07 -0.04 6.97 6.98 1auxA1 HIS 136 HE1 0.01 0.21 0.13 -0.04 7.75 8.06 1auxA1 GLY 137 H 0.02 0.37 -0.34 -0.55 8.43 7.92 1auxA1 GLY 137 HA2 0.03 0.02 0.25 -0.51 4.01 3.80 1auxA1 GLY 137 HA3 0.04 0.03 0.37 -0.51 4.01 3.94 1auxA1 GLU 138 H 0.07 0.30 -0.71 -0.55 8.60 7.71 1auxA1 GLU 138 HA 0.03 0.18 0.88 -0.75 4.29 4.63 1auxA1 GLU 138 HB2 0.03 -0.05 -0.02 -0.04 2.09 2.01 1auxA1 GLU 138 HB3 0.03 0.01 -0.12 -0.04 1.99 1.87 1auxA1 GLU 138 HG2 0.07 -0.00 0.05 -0.04 2.34 2.42 1auxA1 GLU 138 HG3 0.03 -0.04 -0.06 -0.04 2.34 2.23 1auxA1 ILE 139 H 0.07 0.42 0.17 -0.55 8.25 8.36 1auxA1 ILE 139 HA 0.03 0.18 0.67 -0.75 4.18 4.31 1auxA1 ILE 139 HB 0.05 -0.10 0.12 -0.04 1.89 1.92 1auxA1 ILE 139 HG12 0.06 0.01 0.03 -0.04 1.49 1.56 1auxA1 ILE 139 HG13 0.04 0.07 0.05 -0.04 1.21 1.34 1auxA1 ILE 139 HG23 0.03 0.16 0.06 -0.04 0.93 1.13 1auxA1 ILE 139 HD13 0.12 -0.05 0.04 -0.04 0.88 0.95 1auxA1 ASP 140 H 0.02 0.21 0.20 -0.55 8.40 8.28 1auxA1 ASP 140 HA 0.02 0.28 0.92 -0.75 4.63 5.10 1auxA1 ASP 140 HB2 0.01 -0.09 -0.09 -0.04 2.71 2.51 1auxA1 ASP 140 HB3 0.02 -0.01 0.02 -0.04 2.70 2.69 1auxA1 ILE 141 H 0.02 0.28 0.13 -0.55 8.25 8.13 1auxA1 ILE 141 HA -0.03 0.37 1.13 -0.75 4.18 4.89 1auxA1 ILE 141 HB 0.01 0.06 0.13 -0.04 1.89 2.05 1auxA1 ILE 141 HG12 -0.07 0.02 -0.17 -0.04 1.49 1.23 1auxA1 ILE 141 HG13 -0.01 -0.10 -0.39 -0.04 1.21 0.68 1auxA1 ILE 141 HG23 -0.24 -0.03 -0.28 -0.04 0.93 0.35 1auxA1 ILE 141 HD13 0.05 0.02 -0.14 -0.04 0.88 0.77 1auxA1 LYS 142 H -0.02 0.42 0.13 -0.55 8.42 8.39 1auxA1 LYS 142 HA -0.00 0.08 0.69 -0.75 4.32 4.33 1auxA1 LYS 142 HB2 -0.00 0.01 0.00 -0.04 1.87 1.84 1auxA1 LYS 142 HB3 -0.01 -0.04 0.04 -0.04 1.79 1.75 1auxA1 LYS 142 HG2 0.00 -0.00 -0.10 -0.04 1.46 1.32 1auxA1 LYS 142 HG3 -0.01 -0.06 -0.40 -0.04 1.46 0.95 1auxA1 LYS 142 HD2 0.01 -0.02 0.05 -0.04 1.69 1.69 1auxA1 LYS 142 HD3 0.01 -0.00 -0.03 -0.04 1.68 1.62 1auxA1 LYS 142 HE2 0.01 0.09 -0.22 -0.04 2.99 2.83 1auxA1 LYS 142 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 1auxA1 VAL 143 H -0.00 0.18 0.10 -0.55 8.24 7.97 1auxA1 VAL 143 HA -0.11 0.24 0.96 -0.75 4.13 4.47 1auxA1 VAL 143 HB 0.06 -0.10 0.13 -0.04 2.12 2.17 1auxA1 VAL 143 HG13 0.06 -0.02 -0.27 -0.04 0.97 0.70 1auxA1 VAL 143 HG23 -0.12 0.06 -0.17 -0.04 0.95 0.67 1auxA1 GLU 144 H -0.04 0.60 0.27 -0.55 8.60 8.88 1auxA1 GLU 144 HA 0.01 0.10 0.81 -0.75 4.29 4.46 1auxA1 GLU 144 HB2 -0.01 0.00 -0.05 -0.04 2.09 2.00 1auxA1 GLU 144 HB3 -0.01 -0.05 -0.05 -0.04 1.99 1.85 1auxA1 GLU 144 HG2 0.01 -0.00 -0.09 -0.04 2.34 2.21 1auxA1 GLU 144 HG3 0.01 0.00 -0.06 -0.04 2.34 2.25 1auxA1 GLN 145 H 0.03 0.23 0.16 -0.55 8.47 8.34 1auxA1 GLN 145 HA 0.00 0.21 1.02 -0.75 4.36 4.84 1auxA1 GLN 145 HB2 0.12 -0.05 -0.14 -0.04 2.15 2.05 1auxA1 GLN 145 HB3 0.09 -0.05 0.09 -0.04 2.02 2.11 1auxA1 GLN 145 HG2 0.10 0.03 -0.21 -0.04 2.40 2.28 1auxA1 GLN 145 HG3 0.12 0.12 0.10 -0.04 2.39 2.70 1auxA1 GLN 145 HE21 0.24 0.34 -0.01 -0.04 6.97 7.50 1auxA1 GLN 145 HE22 0.22 0.06 -0.38 -0.04 7.69 7.55 1auxA1 ALA 146 H -0.03 0.60 0.37 -0.55 8.40 8.80 1auxA1 ALA 146 HA 0.01 0.07 0.62 -0.75 4.34 4.28 1auxA1 ALA 146 HB3 -0.01 0.00 -0.06 -0.04 1.41 1.31 1auxA1 GLU 147 H -0.01 0.07 0.16 -0.55 8.60 8.28 1auxA1 GLU 147 HA -0.09 0.18 0.65 -0.75 4.29 4.28 1auxA1 GLU 147 HB2 0.00 -0.03 0.09 -0.04 2.09 2.11 1auxA1 GLU 147 HB3 -0.02 -0.08 0.06 -0.04 1.99 1.91 1auxA1 GLU 147 HG2 0.01 0.11 -0.28 -0.04 2.34 2.13 1auxA1 GLU 147 HG3 0.02 0.03 0.05 -0.04 2.34 2.40 1auxA1 PHE 148 H -0.10 0.17 0.04 -0.55 8.34 7.89 1auxA1 PHE 148 HA -0.19 0.11 0.28 -0.75 4.62 4.06 1auxA1 PHE 148 HB2 -0.73 -0.04 0.10 -0.04 3.15 2.43 1auxA1 PHE 148 HB3 -1.74 0.07 -0.09 -0.04 3.06 1.26 1auxA1 PHE 148 HD2 -0.09 0.03 -0.06 -0.04 7.28 7.12 1auxA1 PHE 148 HE2 0.04 0.08 -0.35 -0.04 7.38 7.11 1auxA1 PHE 148 HZ 0.05 -0.01 -0.13 -0.04 7.32 7.19 1auxA1 SER 149 H -0.17 0.02 -0.18 -0.55 8.46 7.58 1auxA1 SER 149 HA 0.27 0.14 0.39 -0.75 4.49 4.54 1auxA1 SER 149 HB2 0.13 0.06 -0.00 -0.04 3.95 4.09 1auxA1 SER 149 HB3 0.22 0.05 0.07 -0.04 3.93 4.23 1auxA1 ASP 150 H 0.02 0.17 -0.40 -0.55 8.40 7.65 1auxA1 ASP 150 HA 0.06 0.05 0.75 -0.75 4.63 4.73 1auxA1 ASP 150 HB2 0.02 0.08 0.17 -0.04 2.71 2.93 1auxA1 ASP 150 HB3 0.03 -0.19 0.30 -0.04 2.70 2.80 1auxA1 LEU 151 H 0.09 0.47 -0.34 -0.55 8.37 8.04 1auxA1 LEU 151 HA 0.06 0.48 1.18 -0.75 4.35 5.31 1auxA1 LEU 151 HB2 0.10 0.06 0.05 -0.04 1.64 1.81 1auxA1 LEU 151 HB3 0.07 -0.00 0.05 -0.04 1.64 1.71 1auxA1 LEU 151 HG 0.01 -0.12 -0.51 -0.04 1.64 0.98 1auxA1 LEU 151 HD13 -0.06 -0.04 -0.32 -0.04 0.93 0.48 1auxA1 LEU 151 HD23 0.02 0.01 -0.16 -0.04 0.89 0.72 1auxA1 ASN 152 H 0.06 0.48 0.42 -0.55 8.53 8.96 1auxA1 ASN 152 HA 0.08 0.09 0.49 -0.75 4.76 4.67 1auxA1 ASN 152 HB2 0.06 0.03 -0.20 -0.04 2.88 2.72 1auxA1 ASN 152 HB3 0.04 -0.01 -0.04 -0.04 2.79 2.74 1auxA1 ASN 152 HD21 0.02 -0.01 0.04 -0.04 7.03 7.04 1auxA1 ASN 152 HD22 0.03 -0.00 -0.02 -0.04 7.74 7.70 1auxA1 LEU 153 H 0.03 0.29 0.22 -0.55 8.37 8.37 1auxA1 LEU 153 HA 0.06 0.19 0.63 -0.75 4.35 4.47 1auxA1 LEU 153 HB2 0.11 0.13 0.10 -0.04 1.64 1.94 1auxA1 LEU 153 HB3 0.09 0.04 -0.11 -0.04 1.64 1.62 1auxA1 LEU 153 HG 0.03 -0.09 -0.10 -0.04 1.64 1.45 1auxA1 LEU 153 HD13 0.00 -0.02 -0.39 -0.04 0.93 0.48 1auxA1 LEU 153 HD23 0.06 0.00 -0.16 -0.04 0.89 0.75 1auxA1 VAL 154 H 0.07 0.68 0.38 -0.55 8.24 8.81 1auxA1 VAL 154 HA -0.09 0.14 0.80 -0.75 4.13 4.22 1auxA1 VAL 154 HB 0.01 -0.03 0.06 -0.04 2.12 2.12 1auxA1 VAL 154 HG13 -0.23 0.01 -0.04 -0.04 0.97 0.67 1auxA1 VAL 154 HG23 0.00 0.00 -0.13 -0.04 0.95 0.78 1auxA1 ALA 155 H -0.22 0.23 0.14 -0.55 8.40 8.00 1auxA1 ALA 155 HA 0.12 0.21 0.88 -0.75 4.34 4.80 1auxA1 ALA 155 HB3 0.06 0.03 -0.10 -0.04 1.41 1.37 1auxA1 HIS 156 H 0.26 0.77 0.21 -0.55 8.41 9.11 1auxA1 HIS 156 HA 0.18 0.13 0.90 -0.75 4.63 5.09 1auxA1 HIS 156 HB2 0.10 -0.03 0.02 -0.04 3.26 3.32 1auxA1 HIS 156 HB3 0.09 -0.10 0.07 -0.04 3.20 3.21 1auxA1 HIS 156 HD2 0.05 -0.02 -0.04 -0.04 6.97 6.92 1auxA1 HIS 156 HE1 0.03 0.01 -0.22 -0.04 7.75 7.53 1auxA1 ALA 157 H 0.24 0.13 0.14 -0.55 8.40 8.37 1auxA1 ALA 157 HA -0.03 0.24 0.43 -0.75 4.34 4.22 1auxA1 ALA 157 HB3 0.02 0.00 0.09 -0.04 1.41 1.48 1auxA1 ASN 158 H 0.13 -0.01 -0.25 -0.55 8.53 7.85 1auxA1 ASN 158 HA 0.03 0.15 0.58 -0.75 4.76 4.77 1auxA1 ASN 158 HB2 0.03 0.04 0.14 -0.04 2.88 3.04 1auxA1 ASN 158 HB3 0.04 -0.03 0.08 -0.04 2.79 2.84 1auxA1 ASN 158 HD21 -0.08 0.01 -0.02 -0.04 7.03 6.89 1auxA1 ASN 158 HD22 -0.00 0.02 0.00 -0.04 7.74 7.72 1auxA1 GLY 159 H 0.12 0.36 -0.56 -0.55 8.43 7.81 1auxA1 GLY 159 HA2 0.09 0.12 0.29 -0.51 4.01 4.00 1auxA1 GLY 159 HA3 0.08 0.17 0.89 -0.51 4.01 4.64 1auxA1 GLY 160 H 0.11 -0.02 -0.20 -0.55 8.43 7.77 1auxA1 GLY 160 HA2 0.12 0.08 0.39 -0.51 4.01 4.10 1auxA1 GLY 160 HA3 0.07 -0.05 0.28 -0.51 4.01 3.81 1auxA1 PHE 161 H -0.02 0.28 0.28 -0.55 8.34 8.33 1auxA1 PHE 161 HA 0.16 0.05 0.45 -0.75 4.62 4.53 1auxA1 PHE 161 HB2 0.05 0.05 0.34 -0.04 3.15 3.55 1auxA1 PHE 161 HB3 0.09 0.18 -0.10 -0.04 3.06 3.19 1auxA1 PHE 161 HD2 0.04 0.05 -0.09 -0.04 7.28 7.24 1auxA1 PHE 161 HE2 0.02 -0.04 -0.01 -0.04 7.38 7.31 1auxA1 PHE 161 HZ 0.02 0.24 -0.08 -0.04 7.32 7.45 1auxA1 SER 162 H 0.24 0.56 0.30 -0.55 8.46 9.02 1auxA1 SER 162 HA -0.19 0.18 0.69 -0.75 4.49 4.42 1auxA1 SER 162 HB2 -0.04 0.07 -0.10 -0.04 3.95 3.85 1auxA1 SER 162 HB3 0.04 -0.10 0.05 -0.04 3.93 3.87 1auxA1 VAL 163 H 0.06 0.52 0.35 -0.55 8.24 8.63 1auxA1 VAL 163 HA 0.11 0.19 1.06 -0.75 4.13 4.74 1auxA1 VAL 163 HB 0.13 -0.01 0.08 -0.04 2.12 2.29 1auxA1 VAL 163 HG13 0.07 -0.00 -0.13 -0.04 0.97 0.86 1auxA1 VAL 163 HG23 0.22 0.00 -0.05 -0.04 0.95 1.09 1auxA1 ASP 164 H 0.06 0.79 0.35 -0.55 8.40 9.05 1auxA1 ASP 164 HA 0.03 0.17 0.90 -0.75 4.63 4.98 1auxA1 ASP 164 HB2 0.04 -0.10 -0.10 -0.04 2.71 2.51 1auxA1 ASP 164 HB3 0.03 0.06 -0.25 -0.04 2.70 2.50 1auxA1 MET 165 H 0.02 0.82 0.23 -0.55 8.47 9.00 1auxA1 MET 165 HA 0.03 0.29 1.03 -0.75 4.52 5.11 1auxA1 MET 165 HB2 0.02 -0.06 -0.06 -0.04 2.15 2.01 1auxA1 MET 165 HB3 0.02 0.06 0.12 -0.04 2.03 2.19 1auxA1 MET 165 HG2 0.02 -0.02 -0.19 -0.04 2.63 2.40 1auxA1 MET 165 HG3 0.02 -0.03 0.01 -0.04 2.56 2.51 1auxA1 MET 165 HE3 0.01 -0.02 -0.23 -0.04 2.10 1.82 1auxA1 GLU 166 H 0.03 0.59 0.36 -0.55 8.60 9.04 1auxA1 GLU 166 HA 0.03 -0.09 0.34 -0.75 4.29 3.81 1auxA1 GLU 166 HB2 0.02 0.29 0.22 -0.04 2.09 2.58 1auxA1 GLU 166 HB3 0.02 -0.00 0.21 -0.04 1.99 2.18 1auxA1 GLU 166 HG2 0.02 -0.10 -0.11 -0.04 2.34 2.11 1auxA1 GLU 166 HG3 0.02 -0.01 -0.09 -0.04 2.34 2.22 1auxA1 VAL 167 H 0.04 0.10 0.01 -0.55 8.24 7.84 1auxA1 VAL 167 HA 0.04 0.08 0.18 -0.75 4.13 3.67 1auxA1 VAL 167 HB 0.06 0.06 0.14 -0.04 2.12 2.34 1auxA1 VAL 167 HG13 0.05 -0.01 -0.03 -0.04 0.97 0.94 1auxA1 VAL 167 HG23 0.07 -0.02 -0.16 -0.04 0.95 0.79 1auxA1 LEU 168 H 0.04 -0.01 -0.49 -0.55 8.37 7.36 1auxA1 LEU 168 HA 0.03 0.16 0.59 -0.75 4.35 4.37 1auxA1 LEU 168 HB2 0.04 -0.08 0.00 -0.04 1.64 1.56 1auxA1 LEU 168 HB3 0.03 -0.01 -0.03 -0.04 1.64 1.59 1auxA1 LEU 168 HG 0.04 -0.01 -0.60 -0.04 1.64 1.03 1auxA1 LEU 168 HD13 0.04 -0.02 -0.07 -0.04 0.93 0.84 1auxA1 LEU 168 HD23 0.03 0.04 0.07 -0.04 0.89 0.98 1auxA1 ARG 169 H 0.02 0.43 0.18 -0.55 8.46 8.54 1auxA1 ARG 169 HA 0.02 0.05 0.41 -0.75 4.34 4.07 1auxA1 ARG 169 HB2 0.03 0.06 -0.29 -0.04 1.90 1.66 1auxA1 ARG 169 HB3 0.02 0.05 -0.10 -0.04 1.80 1.74 1auxA1 ARG 169 HG2 0.02 -0.19 0.16 -0.04 1.67 1.63 1auxA1 ARG 169 HG3 0.03 0.04 0.18 -0.04 1.67 1.87 1auxA1 ARG 169 HD2 0.02 -0.05 0.08 -0.04 3.22 3.24 1auxA1 ARG 169 HD3 0.02 0.05 0.02 -0.04 3.22 3.27 1auxA1 ASN 170 H 0.02 0.10 0.12 -0.55 8.53 8.22 1auxA1 ASN 170 HA 0.01 0.07 0.45 -0.75 4.76 4.54 1auxA1 ASN 170 HB2 0.01 0.03 0.20 -0.04 2.88 3.09 1auxA1 ASN 170 HB3 0.01 -0.02 0.24 -0.04 2.79 2.98 1auxA1 ASN 170 HD21 0.01 0.03 0.06 -0.04 7.03 7.10 1auxA1 ASN 170 HD22 0.01 0.01 0.09 -0.04 7.74 7.82 1auxA1 GLY 171 H 0.01 0.11 0.09 -0.55 8.43 8.10 1auxA1 GLY 171 HA2 0.01 0.01 0.22 -0.51 4.01 3.74 1auxA1 GLY 171 HA3 0.01 0.07 0.33 -0.51 4.01 3.91 1auxA1 VAL 172 H 0.01 -0.05 -0.32 -0.55 8.24 7.33 1auxA1 VAL 172 HA 0.01 -0.03 0.35 -0.75 4.13 3.71 1auxA1 VAL 172 HB 0.01 0.11 0.14 -0.04 2.12 2.33 1auxA1 VAL 172 HG13 0.01 -0.02 0.11 -0.04 0.97 1.03 1auxA1 VAL 172 HG23 0.01 -0.04 -0.09 -0.04 0.95 0.80 1auxA1 LYS 173 H 0.01 0.73 -0.06 -0.55 8.42 8.55 1auxA1 LYS 173 HA 0.02 -0.06 0.28 -0.75 4.32 3.81 1auxA1 LYS 173 HB2 0.01 -0.00 0.08 -0.04 1.87 1.92 1auxA1 LYS 173 HB3 0.02 0.13 0.04 -0.04 1.79 1.94 1auxA1 LYS 173 HG2 0.02 -0.25 0.13 -0.04 1.46 1.31 1auxA1 LYS 173 HG3 0.02 -0.01 -0.02 -0.04 1.46 1.40 1auxA1 LYS 173 HD2 0.02 -0.01 -0.02 -0.04 1.69 1.64 1auxA1 LYS 173 HD3 0.02 0.15 0.07 -0.04 1.68 1.88 1auxA1 LYS 173 HE2 0.02 -0.09 0.05 -0.04 2.99 2.93 1auxA1 LYS 173 HE3 0.02 -0.03 -0.00 -0.04 2.99 2.94 1auxA1 VAL 174 H 0.01 0.16 0.32 -0.55 8.24 8.19 1auxA1 VAL 174 HA 0.01 -0.05 0.44 -0.75 4.13 3.79 1auxA1 VAL 174 HB 0.01 0.12 0.03 -0.04 2.12 2.24 1auxA1 VAL 174 HG13 0.01 -0.01 -0.13 -0.04 0.97 0.80 1auxA1 VAL 174 HG23 0.01 0.02 -0.11 -0.04 0.95 0.83 1auxA1 VAL 175 H 0.02 0.71 -0.05 -0.55 8.24 8.36 1auxA1 VAL 175 HA 0.02 0.35 0.40 -0.75 4.13 4.14 1auxA1 VAL 175 HB 0.02 0.23 0.30 -0.04 2.12 2.62 1auxA1 VAL 175 HG13 0.02 -0.05 -0.37 -0.04 0.97 0.53 1auxA1 VAL 175 HG23 0.02 -0.05 -0.51 -0.04 0.95 0.38 1auxA1 ARG 176 H 0.02 0.38 0.26 -0.55 8.46 8.56 1auxA1 ARG 176 HA 0.01 0.20 1.00 -0.75 4.34 4.79 1auxA1 ARG 176 HB2 0.01 0.09 0.04 -0.04 1.90 1.99 1auxA1 ARG 176 HB3 0.01 0.02 0.01 -0.04 1.80 1.79 1auxA1 ARG 176 HG2 0.01 0.03 0.08 -0.04 1.67 1.75 1auxA1 ARG 176 HG3 0.01 -0.07 0.03 -0.04 1.67 1.60 1auxA1 ARG 176 HD2 0.01 0.02 -0.02 -0.04 3.22 3.19 1auxA1 ARG 176 HD3 0.01 -0.05 -0.02 -0.04 3.22 3.12 1auxA1 SER 177 H 0.00 0.15 0.19 -0.55 8.46 8.25 1auxA1 SER 177 HA 0.01 0.20 1.10 -0.75 4.49 5.05 1auxA1 SER 177 HB2 -0.01 0.10 0.19 -0.04 3.95 4.19 1auxA1 SER 177 HB3 0.01 -0.07 0.02 -0.04 3.93 3.85 1auxA1 LEU 178 H 0.01 0.47 0.32 -0.55 8.37 8.62 1auxA1 LEU 178 HA -0.02 0.15 0.53 -0.75 4.35 4.26 1auxA1 LEU 178 HB2 0.02 -0.07 0.01 -0.04 1.64 1.56 1auxA1 LEU 178 HB3 0.01 0.06 -0.01 -0.04 1.64 1.65 1auxA1 LEU 178 HG 0.04 0.01 -0.10 -0.04 1.64 1.54 1auxA1 LEU 178 HD13 0.02 -0.01 -0.17 -0.04 0.93 0.73 1auxA1 LEU 178 HD23 0.01 -0.02 -0.36 -0.04 0.89 0.49 1auxA1 LYS 179 H -0.00 0.16 0.00 -0.55 8.42 8.03 1auxA1 LYS 179 HA -0.01 0.17 0.77 -0.75 4.32 4.49 1auxA1 LYS 179 HB2 -0.09 -0.07 0.12 -0.04 1.87 1.80 1auxA1 LYS 179 HB3 -0.12 0.11 0.05 -0.04 1.79 1.79 1auxA1 LYS 179 HG2 -0.66 0.09 0.09 -0.04 1.46 0.93 1auxA1 LYS 179 HG3 -0.23 -0.09 -0.17 -0.04 1.46 0.93 1auxA1 LYS 179 HD2 -0.22 -0.05 0.02 -0.04 1.69 1.40 1auxA1 LYS 179 HD3 -0.69 0.05 0.04 -0.04 1.68 1.03 1auxA1 LYS 179 HE2 -0.34 0.13 0.17 -0.04 2.99 2.92 1auxA1 LYS 179 HE3 -0.18 -0.09 0.04 -0.04 2.99 2.72 1auxA1 PRO 180 HA 0.08 -0.01 0.36 -0.51 4.44 4.37 1auxA1 PRO 180 HB2 0.05 0.08 -0.16 -0.04 2.28 2.21 1auxA1 PRO 180 HB3 0.04 0.00 0.04 -0.04 2.02 2.07 1auxA1 PRO 180 HG2 0.11 0.04 -0.05 -0.04 2.03 2.09 1auxA1 PRO 180 HG3 0.09 -0.04 -0.07 -0.04 2.03 1.97 1auxA1 PRO 180 HD2 0.67 0.19 0.07 -0.04 3.68 4.55 1auxA1 PRO 180 HD3 0.27 0.10 -0.11 -0.04 3.65 3.88 1auxA1 ASP 181 H 0.08 0.62 0.43 -0.55 8.40 8.99 1auxA1 ASP 181 HA 0.12 0.18 0.82 -0.75 4.63 4.99 1auxA1 ASP 181 HB2 0.08 0.07 0.13 -0.04 2.71 2.95 1auxA1 ASP 181 HB3 0.10 0.01 0.16 -0.04 2.70 2.92 1auxA1 PHE 182 H 0.12 0.13 0.30 -0.55 8.34 8.33 1auxA1 PHE 182 HA -0.04 0.32 0.58 -0.75 4.62 4.73 1auxA1 PHE 182 HB2 -0.04 0.06 -0.33 -0.04 3.15 2.79 1auxA1 PHE 182 HB3 -0.08 -0.12 -0.12 -0.04 3.06 2.70 1auxA1 PHE 182 HD2 -0.06 0.01 -0.24 -0.04 7.28 6.96 1auxA1 PHE 182 HE2 -0.03 0.00 -0.21 -0.04 7.38 7.10 1auxA1 PHE 182 HZ -0.02 -0.03 -0.24 -0.04 7.32 6.99 1auxA1 VAL 183 H -0.58 0.59 0.28 -0.55 8.24 7.99 1auxA1 VAL 183 HA -0.03 0.31 1.02 -0.75 4.13 4.67 1auxA1 VAL 183 HB -0.18 -0.01 -0.03 -0.04 2.12 1.86 1auxA1 VAL 183 HG13 -0.11 -0.02 -0.17 -0.04 0.97 0.62 1auxA1 VAL 183 HG23 -0.10 0.00 -0.26 -0.04 0.95 0.55 1auxA1 LEU 184 H -0.10 0.63 0.32 -0.55 8.37 8.67 1auxA1 LEU 184 HA -0.04 0.27 0.93 -0.75 4.35 4.75 1auxA1 LEU 184 HB2 -0.05 0.04 -0.04 -0.04 1.64 1.54 1auxA1 LEU 184 HB3 -0.24 -0.05 0.15 -0.04 1.64 1.46 1auxA1 LEU 184 HG -0.41 -0.08 -0.23 -0.04 1.64 0.87 1auxA1 LEU 184 HD13 -0.14 0.07 -0.04 -0.04 0.93 0.78 1auxA1 LEU 184 HD23 -0.68 -0.01 -0.10 -0.04 0.89 0.06 1auxA1 ILE 185 H -0.10 0.59 0.19 -0.55 8.25 8.39 1auxA1 ILE 185 HA -0.22 0.05 0.99 -0.75 4.18 4.25 1auxA1 ILE 185 HB -0.05 -0.02 0.18 -0.04 1.89 1.96 1auxA1 ILE 185 HG12 -0.16 -0.00 -0.11 -0.04 1.49 1.17 1auxA1 ILE 185 HG13 -0.11 -0.03 -0.26 -0.04 1.21 0.77 1auxA1 ILE 185 HG23 -0.04 -0.02 -0.07 -0.04 0.93 0.76 1auxA1 ILE 185 HD13 0.04 0.02 -0.12 -0.04 0.88 0.77 1auxA1 ARG 186 H -0.18 0.51 0.18 -0.55 8.46 8.42 1auxA1 ARG 186 HA -0.08 0.37 0.65 -0.75 4.34 4.53 1auxA1 ARG 186 HB2 -0.04 0.01 0.02 -0.04 1.90 1.86 1auxA1 ARG 186 HB3 0.07 -0.04 0.16 -0.04 1.80 1.94 1auxA1 ARG 186 HG2 -0.27 -0.06 -0.31 -0.04 1.67 0.99 1auxA1 ARG 186 HG3 -0.19 -0.06 -0.10 -0.04 1.67 1.28 1auxA1 ARG 186 HD2 -0.03 0.40 0.06 -0.04 3.22 3.62 1auxA1 ARG 186 HD3 -0.04 -0.07 -0.07 -0.04 3.22 3.00 1auxA1 GLN 187 H -0.12 0.12 -0.13 -0.55 8.47 7.79 1auxA1 GLN 187 HA -0.14 0.14 0.83 -0.75 4.36 4.44 1auxA1 GLN 187 HB2 -0.10 0.02 -0.16 -0.04 2.15 1.87 1auxA1 GLN 187 HB3 -0.14 -0.01 -0.03 -0.04 2.02 1.80 1auxA1 GLN 187 HG2 0.25 0.20 -0.04 -0.04 2.40 2.77 1auxA1 GLN 187 HG3 0.04 -0.00 0.06 -0.04 2.39 2.44 1auxA1 GLN 187 HE21 -0.02 -0.03 -0.26 -0.04 6.97 6.62 1auxA1 GLN 187 HE22 -0.01 -0.02 -0.14 -0.04 7.69 7.47 1auxA1 HIS 188 H -0.19 0.11 0.10 -0.55 8.41 7.90 1auxA1 HIS 188 HA 0.15 0.05 0.46 -0.75 4.63 4.54 1auxA1 HIS 188 HB2 0.01 0.02 -0.04 -0.04 3.26 3.21 1auxA1 HIS 188 HB3 0.09 0.04 0.07 -0.04 3.20 3.36 1auxA1 HIS 188 HD2 -0.28 -0.01 0.02 -0.04 6.97 6.65 1auxA1 HIS 188 HE1 -0.03 -0.01 -0.09 -0.04 7.75 7.56 1auxA1 ALA 189 H 0.34 0.15 0.14 -0.55 8.40 8.48 1auxA1 ALA 189 HA -0.22 0.15 0.63 -0.75 4.34 4.15 1auxA1 ALA 189 HB3 0.07 0.01 -0.04 -0.04 1.41 1.42 1auxA1 PHE 190 H 0.48 0.14 0.06 -0.55 8.34 8.46 1auxA1 PHE 190 HA 0.08 0.26 1.06 -0.75 4.62 5.26 1auxA1 PHE 190 HB2 -0.03 -0.09 -0.08 -0.04 3.15 2.91 1auxA1 PHE 190 HB3 0.08 0.09 0.14 -0.04 3.06 3.33 1auxA1 PHE 190 HD2 -0.20 0.21 0.25 -0.04 7.28 7.50 1auxA1 PHE 190 HE2 -0.07 -0.02 0.02 -0.04 7.38 7.27 1auxA1 PHE 190 HZ -0.07 0.02 0.01 -0.04 7.32 7.24 1auxA1 SER 191 H -0.40 0.57 0.24 -0.55 8.46 8.33 1auxA1 SER 191 HA -0.34 0.21 0.66 -0.75 4.49 4.27 1auxA1 SER 191 HB2 0.21 0.01 -0.26 -0.04 3.95 3.87 1auxA1 SER 191 HB3 -0.00 -0.01 0.13 -0.04 3.93 4.01 1auxA1 MET 192 H -0.43 0.34 0.21 -0.55 8.47 8.04 1auxA1 MET 192 HA -0.40 0.09 0.45 -0.75 4.52 3.90 1auxA1 MET 192 HB2 -0.22 0.00 0.04 -0.04 2.15 1.93 1auxA1 MET 192 HB3 -0.19 0.07 0.14 -0.04 2.03 2.01 1auxA1 MET 192 HG2 -0.43 0.06 0.11 -0.04 2.63 2.32 1auxA1 MET 192 HG3 -0.28 -0.03 0.19 -0.04 2.56 2.39 1auxA1 MET 192 HE3 -0.07 0.03 0.08 -0.04 2.10 2.10 1auxA1 ALA 193 H -0.18 -0.04 -0.52 -0.55 8.40 7.12 1auxA1 ALA 193 HA -0.08 0.05 0.48 -0.75 4.34 4.03 1auxA1 ALA 193 HB3 -0.05 -0.00 0.04 -0.04 1.41 1.36 1auxA1 ARG 194 H -0.04 0.08 0.16 -0.55 8.46 8.11 1auxA1 ARG 194 HA -0.04 0.05 0.38 -0.75 4.34 3.98 1auxA1 ARG 194 HB2 -0.01 -0.02 0.14 -0.04 1.90 1.96 1auxA1 ARG 194 HB3 -0.01 0.02 0.03 -0.04 1.80 1.80 1auxA1 ARG 194 HG2 -0.03 0.04 0.09 -0.04 1.67 1.73 1auxA1 ARG 194 HG3 -0.03 -0.00 0.13 -0.04 1.67 1.73 1auxA1 ARG 194 HD2 -0.02 -0.01 0.05 -0.04 3.22 3.20 1auxA1 ARG 194 HD3 -0.01 0.00 0.03 -0.04 3.22 3.20 1auxA1 ASN 195 H -0.04 0.14 0.16 -0.55 8.53 8.24 1auxA1 ASN 195 HA -0.07 0.01 0.38 -0.75 4.76 4.33 1auxA1 ASN 195 HB2 0.04 0.24 0.11 -0.04 2.88 3.23 1auxA1 ASN 195 HB3 0.05 -0.03 0.15 -0.04 2.79 2.91 1auxA1 ASN 195 HD21 0.02 -0.00 -0.05 -0.04 7.03 6.97 1auxA1 ASN 195 HD22 0.05 0.00 -0.04 -0.04 7.74 7.71 1auxA1 GLY 196 H -0.06 0.57 -0.59 -0.55 8.43 7.81 1auxA1 GLY 196 HA2 0.04 0.01 0.35 -0.51 4.01 3.91 1auxA1 GLY 196 HA3 0.01 0.05 0.34 -0.51 4.01 3.89 1auxA1 ASP 197 H -0.57 0.43 -0.38 -0.55 8.40 7.34 1auxA1 ASP 197 HA 0.10 0.17 1.09 -0.75 4.63 5.25 1auxA1 ASP 197 HB2 0.11 0.08 -0.13 -0.04 2.71 2.73 1auxA1 ASP 197 HB3 -0.11 0.01 0.13 -0.04 2.70 2.69 1auxA1 TYR 198 H -0.11 0.67 0.20 -0.55 8.29 8.50 1auxA1 TYR 198 HA -0.13 0.19 0.72 -0.75 4.56 4.58 1auxA1 TYR 198 HB2 -1.04 0.10 0.12 -0.04 3.06 2.20 1auxA1 TYR 198 HB3 -0.67 -0.04 0.13 -0.04 2.98 2.37 1auxA1 TYR 198 HD2 -0.09 0.11 -0.13 -0.04 7.15 6.99 1auxA1 TYR 198 HE2 0.07 0.03 -0.09 -0.04 6.85 6.82 1auxA1 ARG 199 H -0.12 0.19 -0.13 -0.55 8.46 7.84 1auxA1 ARG 199 HA -0.08 0.06 0.32 -0.75 4.34 3.89 1auxA1 ARG 199 HB2 -0.28 0.03 0.12 -0.04 1.90 1.72 1auxA1 ARG 199 HB3 -0.19 0.05 -0.02 -0.04 1.80 1.60 1auxA1 ARG 199 HG2 -0.30 -0.02 0.09 -0.04 1.67 1.39 1auxA1 ARG 199 HG3 -0.38 0.02 0.02 -0.04 1.67 1.30 1auxA1 ARG 199 HD2 -0.65 0.02 0.01 -0.04 3.22 2.56 1auxA1 ARG 199 HD3 -0.39 -0.01 -0.02 -0.04 3.22 2.76 1auxA1 SER 200 H -0.06 0.19 -0.27 -0.55 8.46 7.77 1auxA1 SER 200 HA 0.00 0.06 0.36 -0.75 4.49 4.16 1auxA1 SER 200 HB2 -0.02 0.05 0.04 -0.04 3.95 3.98 1auxA1 SER 200 HB3 -0.04 0.02 0.07 -0.04 3.93 3.93 1auxA1 LEU 201 H 0.03 0.39 -0.35 -0.55 8.37 7.90 1auxA1 LEU 201 HA 0.08 0.09 0.53 -0.75 4.35 4.30 1auxA1 LEU 201 HB2 0.13 0.20 0.17 -0.04 1.64 2.10 1auxA1 LEU 201 HB3 0.25 -0.03 -0.05 -0.04 1.64 1.77 1auxA1 LEU 201 HG 0.15 -0.06 0.02 -0.04 1.64 1.71 1auxA1 LEU 201 HD13 0.32 0.02 -0.01 -0.04 0.93 1.23 1auxA1 LEU 201 HD23 0.11 0.01 -0.08 -0.04 0.89 0.89 1auxA1 VAL 202 H 0.08 0.38 -0.08 -0.55 8.24 8.07 1auxA1 VAL 202 HA 0.14 0.04 0.33 -0.75 4.13 3.89 1auxA1 VAL 202 HB 0.15 0.15 0.16 -0.04 2.12 2.54 1auxA1 VAL 202 HG13 0.14 -0.02 -0.10 -0.04 0.97 0.96 1auxA1 VAL 202 HG23 0.14 0.03 -0.05 -0.04 0.95 1.03 1auxA1 ILE 203 H 0.09 0.55 -0.06 -0.55 8.25 8.28 1auxA1 ILE 203 HA 0.02 0.01 0.29 -0.75 4.18 3.75 1auxA1 ILE 203 HB 0.03 0.09 0.10 -0.04 1.89 2.07 1auxA1 ILE 203 HG12 0.06 -0.02 0.01 -0.04 1.49 1.50 1auxA1 ILE 203 HG13 0.19 0.18 0.07 -0.04 1.21 1.61 1auxA1 ILE 203 HG23 0.03 -0.00 -0.10 -0.04 0.93 0.81 1auxA1 ILE 203 HD13 0.10 -0.03 -0.08 -0.04 0.88 0.84 1auxA1 GLY 204 H 0.03 0.34 -0.54 -0.55 8.43 7.72 1auxA1 GLY 204 HA2 -0.02 -0.00 0.29 -0.51 4.01 3.76 1auxA1 GLY 204 HA3 0.00 0.08 0.25 -0.51 4.01 3.83 1auxA1 LEU 205 H 0.04 0.57 -0.15 -0.55 8.37 8.28 1auxA1 LEU 205 HA -0.08 0.03 0.35 -0.75 4.35 3.90 1auxA1 LEU 205 HB2 0.01 0.08 0.13 -0.04 1.64 1.82 1auxA1 LEU 205 HB3 -0.06 -0.00 -0.04 -0.04 1.64 1.50 1auxA1 LEU 205 HG 0.05 0.20 0.00 -0.04 1.64 1.85 1auxA1 LEU 205 HD13 0.06 -0.04 -0.13 -0.04 0.93 0.77 1auxA1 LEU 205 HD23 -0.03 -0.01 -0.09 -0.04 0.89 0.72 1auxA1 GLN 206 H 0.01 0.57 -0.19 -0.55 8.47 8.32 1auxA1 GLN 206 HA -0.05 0.04 0.38 -0.75 4.36 3.98 1auxA1 GLN 206 HB2 -0.01 -0.06 0.02 -0.04 2.15 2.06 1auxA1 GLN 206 HB3 -0.00 0.14 0.09 -0.04 2.02 2.21 1auxA1 GLN 206 HG2 -0.05 -0.05 -0.08 -0.04 2.40 2.18 1auxA1 GLN 206 HG3 -0.05 0.06 -0.14 -0.04 2.39 2.22 1auxA1 GLN 206 HE21 0.02 -0.13 -0.01 -0.04 6.97 6.80 1auxA1 GLN 206 HE22 0.01 0.01 -0.10 -0.04 7.69 7.57 1auxA1 TYR 207 H 0.11 0.55 -0.18 -0.55 8.29 8.22 1auxA1 TYR 207 HA -0.05 -0.01 0.34 -0.75 4.56 4.07 1auxA1 TYR 207 HB2 -0.04 0.10 0.08 -0.04 3.06 3.15 1auxA1 TYR 207 HB3 -0.05 0.11 0.07 -0.04 2.98 3.07 1auxA1 TYR 207 HD2 -0.03 0.01 -0.23 -0.04 7.15 6.85 1auxA1 TYR 207 HE2 -0.02 -0.10 -0.17 -0.04 6.85 6.53 1auxA1 ALA 208 H 0.00 0.32 -0.39 -0.55 8.40 7.78 1auxA1 ALA 208 HA -0.02 0.08 0.45 -0.75 4.34 4.10 1auxA1 ALA 208 HB3 -0.43 -0.02 0.07 -0.04 1.41 0.99 1auxA1 GLY 209 H -0.10 0.23 -0.53 -0.55 8.43 7.48 1auxA1 GLY 209 HA2 -0.09 -0.01 0.24 -0.51 4.01 3.64 1auxA1 GLY 209 HA3 -0.09 0.06 0.40 -0.51 4.01 3.86 1auxA1 ILE 210 H -0.20 0.29 -0.12 -0.55 8.25 7.67 1auxA1 ILE 210 HA -0.15 0.22 0.37 -0.75 4.18 3.87 1auxA1 ILE 210 HB -0.19 -0.13 -0.04 -0.04 1.89 1.49 1auxA1 ILE 210 HG12 -0.46 0.15 -0.15 -0.04 1.49 0.99 1auxA1 ILE 210 HG13 -0.48 0.02 -0.28 -0.04 1.21 0.43 1auxA1 ILE 210 HG23 -0.13 0.03 -0.39 -0.04 0.93 0.40 1auxA1 ILE 210 HD13 -0.42 -0.05 -0.06 -0.04 0.88 0.30 1auxA1 PRO 211 HA -0.23 -0.03 0.50 -0.51 4.44 4.18 1auxA1 PRO 211 HB2 -0.42 -0.04 0.07 -0.04 2.28 1.85 1auxA1 PRO 211 HB3 -0.09 0.02 0.10 -0.04 2.02 2.01 1auxA1 PRO 211 HG2 0.07 0.07 0.16 -0.04 2.03 2.30 1auxA1 PRO 211 HG3 -0.03 0.04 0.15 -0.04 2.03 2.14 1auxA1 PRO 211 HD2 -0.07 0.34 0.21 -0.04 3.68 4.12 1auxA1 PRO 211 HD3 -0.07 0.28 0.33 -0.04 3.65 4.15 1auxA1 SER 212 H -0.35 0.16 0.22 -0.55 8.46 7.95 1auxA1 SER 212 HA -0.77 0.29 0.98 -0.75 4.49 4.23 1auxA1 SER 212 HB2 -0.23 0.11 -0.36 -0.04 3.95 3.43 1auxA1 SER 212 HB3 -0.15 -0.26 -0.00 -0.04 3.93 3.48 1auxA1 ILE 213 H -0.10 0.48 0.20 -0.55 8.25 8.29 1auxA1 ILE 213 HA 0.03 -0.05 0.66 -0.75 4.18 4.06 1auxA1 ILE 213 HB 0.21 0.03 0.16 -0.04 1.89 2.24 1auxA1 ILE 213 HG12 0.15 -0.01 0.06 -0.04 1.49 1.65 1auxA1 ILE 213 HG13 0.49 0.05 -0.34 -0.04 1.21 1.37 1auxA1 ILE 213 HG23 0.03 -0.03 -0.09 -0.04 0.93 0.80 1auxA1 ILE 213 HD13 0.12 -0.00 -0.12 -0.04 0.88 0.84 1auxA1 ASN 214 H -0.04 0.04 0.17 -0.55 8.53 8.16 1auxA1 ASN 214 HA 0.02 0.07 0.43 -0.75 4.76 4.52 1auxA1 ASN 214 HB2 -0.03 -0.01 0.13 -0.04 2.88 2.93 1auxA1 ASN 214 HB3 0.03 0.06 0.22 -0.04 2.79 3.06 1auxA1 ASN 214 HD21 -0.06 0.54 0.14 -0.04 7.03 7.61 1auxA1 ASN 214 HD22 -0.12 -0.02 0.12 -0.04 7.74 7.68 1auxA1 SER 215 H 0.05 0.17 0.17 -0.55 8.46 8.30 1auxA1 SER 215 HA -0.01 0.20 0.40 -0.75 4.49 4.32 1auxA1 SER 215 HB2 0.07 0.01 0.14 -0.04 3.95 4.14 1auxA1 SER 215 HB3 0.07 0.19 0.21 -0.04 3.93 4.36 1auxA1 LEU 216 H -0.01 0.27 0.17 -0.55 8.37 8.25 1auxA1 LEU 216 HA 0.05 0.06 0.28 -0.75 4.35 3.98 1auxA1 LEU 216 HB2 0.01 0.03 0.06 -0.04 1.64 1.70 1auxA1 LEU 216 HB3 0.03 0.00 -0.01 -0.04 1.64 1.62 1auxA1 LEU 216 HG -0.07 -0.01 0.02 -0.04 1.64 1.54 1auxA1 LEU 216 HD13 -0.06 0.05 -0.20 -0.04 0.93 0.68 1auxA1 LEU 216 HD23 -0.01 -0.00 -0.08 -0.04 0.89 0.76 1auxA1 HIS 217 H 0.14 0.11 -0.23 -0.55 8.41 7.89 1auxA1 HIS 217 HA 0.00 0.07 0.31 -0.75 4.63 4.26 1auxA1 HIS 217 HB2 0.01 0.03 0.08 -0.04 3.26 3.34 1auxA1 HIS 217 HB3 0.07 0.06 0.08 -0.04 3.20 3.36 1auxA1 HIS 217 HD2 0.18 0.28 -0.13 -0.04 6.97 7.26 1auxA1 HIS 217 HE1 0.04 0.00 -0.03 -0.04 7.75 7.72 1auxA1 SER 218 H 0.17 0.15 -0.25 -0.55 8.46 7.98 1auxA1 SER 218 HA 0.12 0.05 0.34 -0.75 4.49 4.24 1auxA1 SER 218 HB2 0.37 -0.04 -0.03 -0.04 3.95 4.21 1auxA1 SER 218 HB3 0.29 0.25 0.07 -0.04 3.93 4.50 1auxA1 VAL 219 H 0.10 0.55 -0.21 -0.55 8.24 8.12 1auxA1 VAL 219 HA 0.12 -0.05 0.27 -0.75 4.13 3.72 1auxA1 VAL 219 HB 0.10 0.09 0.06 -0.04 2.12 2.34 1auxA1 VAL 219 HG13 0.18 -0.02 -0.12 -0.04 0.97 0.98 1auxA1 VAL 219 HG23 0.04 0.02 -0.08 -0.04 0.95 0.89 1auxA1 TYR 220 H 0.14 0.61 -0.30 -0.55 8.29 8.19 1auxA1 TYR 220 HA -0.03 -0.03 0.44 -0.75 4.56 4.19 1auxA1 TYR 220 HB2 -0.04 -0.02 0.06 -0.04 3.06 3.01 1auxA1 TYR 220 HB3 -0.13 0.17 0.15 -0.04 2.98 3.13 1auxA1 TYR 220 HD2 -0.14 0.02 -0.16 -0.04 7.15 6.83 1auxA1 TYR 220 HE2 -0.15 -0.01 -0.05 -0.04 6.85 6.59 1auxA1 ASN 221 H -0.11 0.56 -0.05 -0.55 8.53 8.40 1auxA1 ASN 221 HA -0.18 0.05 0.48 -0.75 4.76 4.36 1auxA1 ASN 221 HB2 -1.10 0.09 0.13 -0.04 2.88 1.96 1auxA1 ASN 221 HB3 -1.47 -0.06 0.08 -0.04 2.79 1.29 1auxA1 ASN 221 HD21 -0.35 -0.05 -0.01 -0.04 7.03 6.57 1auxA1 ASN 221 HD22 -0.52 0.43 0.12 -0.04 7.74 7.73 1auxA1 PHE 222 H 0.20 0.38 -0.57 -0.55 8.34 7.79 1auxA1 PHE 222 HA 0.22 0.07 0.52 -0.75 4.62 4.68 1auxA1 PHE 222 HB2 0.13 0.17 0.07 -0.04 3.15 3.49 1auxA1 PHE 222 HB3 0.21 -0.11 0.06 -0.04 3.06 3.18 1auxA1 PHE 222 HD2 0.27 0.08 -0.03 -0.04 7.28 7.55 1auxA1 PHE 222 HE2 0.25 0.10 -0.10 -0.04 7.38 7.59 1auxA1 PHE 222 HZ 0.14 0.05 -0.28 -0.04 7.32 7.19 1auxA1 CYS 223 H -0.06 0.46 -0.44 -0.55 8.50 7.91 1auxA1 CYS 223 HA 0.02 0.00 0.36 -0.75 4.58 4.21 1auxA1 CYS 223 HB2 -0.40 0.23 0.12 -0.04 2.97 2.88 1auxA1 CYS 223 HB3 -0.37 -0.07 0.09 -0.04 2.97 2.57 1auxA1 ASP 224 H -0.01 0.29 -0.53 -0.55 8.40 7.60 1auxA1 ASP 224 HA 0.01 0.14 0.83 -0.75 4.63 4.87 1auxA1 ASP 224 HB2 -0.05 0.05 0.09 -0.04 2.71 2.76 1auxA1 ASP 224 HB3 0.03 -0.10 0.01 -0.04 2.70 2.59 1auxA1 LYS 225 H 0.46 0.21 0.06 -0.55 8.42 8.60 1auxA1 LYS 225 HA 0.21 0.09 0.39 -0.75 4.32 4.26 1auxA1 LYS 225 HB2 0.32 0.06 0.18 -0.04 1.87 2.39 1auxA1 LYS 225 HB3 0.18 0.01 0.00 -0.04 1.79 1.94 1auxA1 LYS 225 HG2 0.25 -0.02 0.10 -0.04 1.46 1.75 1auxA1 LYS 225 HG3 0.33 0.05 0.07 -0.04 1.46 1.86 1auxA1 LYS 225 HD2 0.11 0.07 0.06 -0.04 1.69 1.89 1auxA1 LYS 225 HD3 0.14 -0.05 0.02 -0.04 1.68 1.75 1auxA1 LYS 225 HE2 0.18 -0.06 0.03 -0.04 2.99 3.10 1auxA1 LYS 225 HE3 0.11 0.12 0.09 -0.04 2.99 3.26 1auxA1 PRO 226 HA 0.03 0.07 0.42 -0.51 4.44 4.46 1auxA1 PRO 226 HB2 -0.55 0.05 -0.15 -0.04 2.28 1.59 1auxA1 PRO 226 HB3 -0.27 0.05 -0.00 -0.04 2.02 1.76 1auxA1 PRO 226 HG2 -0.27 0.07 -0.09 -0.04 2.03 1.70 1auxA1 PRO 226 HG3 0.12 0.08 -0.06 -0.04 2.03 2.13 1auxA1 PRO 226 HD2 -0.08 0.06 -0.14 -0.04 3.68 3.47 1auxA1 PRO 226 HD3 0.25 0.13 0.08 -0.04 3.65 4.06 1auxA1 TRP 227 H 0.15 0.31 -0.46 -0.55 7.97 7.42 1auxA1 TRP 227 HA -0.13 0.06 0.57 -0.75 4.62 4.36 1auxA1 TRP 227 HB2 -0.13 -0.08 0.09 -0.04 3.23 3.07 1auxA1 TRP 227 HB3 -0.08 0.32 0.20 -0.04 3.23 3.63 1auxA1 TRP 227 HD1 -0.19 0.54 0.11 -0.04 7.22 7.65 1auxA1 TRP 227 HE1 -0.25 -0.04 0.03 -0.04 10.20 9.90 1auxA1 TRP 227 HE3 -0.10 -0.02 0.04 -0.04 7.59 7.46 1auxA1 TRP 227 HZ2 0.07 -0.00 0.00 -0.04 7.44 7.47 1auxA1 TRP 227 HZ3 -0.03 -0.00 0.01 -0.04 7.13 7.06 1auxA1 TRP 227 HH2 0.03 0.00 0.00 -0.04 7.19 7.18 1auxA1 VAL 228 H 0.12 0.38 -0.04 -0.55 8.24 8.14 1auxA1 VAL 228 HA -0.10 0.06 0.45 -0.75 4.13 3.78 1auxA1 VAL 228 HB -0.03 0.16 0.26 -0.04 2.12 2.47 1auxA1 VAL 228 HG13 -0.34 -0.00 -0.04 -0.04 0.97 0.55 1auxA1 VAL 228 HG23 -0.35 0.04 0.04 -0.04 0.95 0.64 1auxA1 PHE 229 H 0.14 0.59 0.06 -0.55 8.34 8.58 1auxA1 PHE 229 HA -0.06 0.01 0.37 -0.75 4.62 4.18 1auxA1 PHE 229 HB2 -0.02 0.07 0.11 -0.04 3.15 3.27 1auxA1 PHE 229 HB3 -0.06 0.06 0.09 -0.04 3.06 3.10 1auxA1 PHE 229 HD2 -0.03 0.01 -0.09 -0.04 7.28 7.14 1auxA1 PHE 229 HE2 -0.03 0.10 -0.03 -0.04 7.38 7.37 1auxA1 PHE 229 HZ -0.06 0.17 -0.00 -0.04 7.32 7.39 1auxA1 ALA 230 H -0.05 0.40 -0.52 -0.55 8.40 7.69 1auxA1 ALA 230 HA -0.07 -0.00 0.35 -0.75 4.34 3.86 1auxA1 ALA 230 HB3 -0.24 0.08 0.13 -0.04 1.41 1.34 1auxA1 GLN 231 H -0.32 0.45 -0.44 -0.55 8.47 7.61 1auxA1 GLN 231 HA -0.33 0.02 0.46 -0.75 4.36 3.76 1auxA1 GLN 231 HB2 -0.38 0.13 0.13 -0.04 2.15 1.99 1auxA1 GLN 231 HB3 -0.43 -0.08 0.08 -0.04 2.02 1.55 1auxA1 GLN 231 HG2 -0.52 0.24 0.21 -0.04 2.40 2.30 1auxA1 GLN 231 HG3 -1.08 -0.08 0.09 -0.04 2.39 1.28 1auxA1 GLN 231 HE21 -0.77 -0.05 0.00 -0.04 6.97 6.12 1auxA1 GLN 231 HE22 -1.08 0.28 0.05 -0.04 7.69 6.91 1auxA1 MET 232 H -0.29 0.35 -0.11 -0.55 8.47 7.87 1auxA1 MET 232 HA -0.18 0.02 0.38 -0.75 4.52 3.98 1auxA1 MET 232 HB2 -0.61 0.18 0.13 -0.04 2.15 1.81 1auxA1 MET 232 HB3 -0.18 -0.04 -0.02 -0.04 2.03 1.75 1auxA1 MET 232 HG2 0.01 -0.01 -0.03 -0.04 2.63 2.55 1auxA1 MET 232 HG3 -0.17 0.08 0.01 -0.04 2.56 2.44 1auxA1 MET 232 HE3 -0.12 -0.00 -0.07 -0.04 2.10 1.86 1auxA1 VAL 233 H -0.25 0.40 -0.37 -0.55 8.24 7.47 1auxA1 VAL 233 HA -0.03 0.05 0.44 -0.75 4.13 3.83 1auxA1 VAL 233 HB -0.08 0.18 0.17 -0.04 2.12 2.35 1auxA1 VAL 233 HG13 0.03 -0.02 -0.05 -0.04 0.97 0.89 1auxA1 VAL 233 HG23 0.01 0.06 -0.04 -0.04 0.95 0.94 1auxA1 ARG 234 H -0.17 0.44 -0.16 -0.55 8.46 8.01 1auxA1 ARG 234 HA -0.10 0.02 0.36 -0.75 4.34 3.86 1auxA1 ARG 234 HB2 -0.14 -0.00 0.14 -0.04 1.90 1.86 1auxA1 ARG 234 HB3 -0.19 0.17 0.23 -0.04 1.80 1.97 1auxA1 ARG 234 HG2 -0.14 0.00 -0.26 -0.04 1.67 1.24 1auxA1 ARG 234 HG3 -0.10 -0.04 0.04 -0.04 1.67 1.52 1auxA1 ARG 234 HD2 -0.11 -0.01 -0.02 -0.04 3.22 3.04 1auxA1 ARG 234 HD3 -0.10 -0.02 0.01 -0.04 3.22 3.07 1auxA1 LEU 235 H -0.24 0.45 -0.18 -0.55 8.37 7.85 1auxA1 LEU 235 HA -0.25 0.02 0.37 -0.75 4.35 3.73 1auxA1 LEU 235 HB2 -0.66 0.09 0.08 -0.04 1.64 1.11 1auxA1 LEU 235 HB3 -0.72 -0.04 -0.02 -0.04 1.64 0.83 1auxA1 LEU 235 HG -0.26 0.15 0.06 -0.04 1.64 1.55 1auxA1 LEU 235 HD13 -0.25 -0.03 -0.19 -0.04 0.93 0.43 1auxA1 LEU 235 HD23 -0.20 -0.01 -0.04 -0.04 0.89 0.60 1auxA1 HIS 236 H -0.11 0.56 -0.23 -0.55 8.41 8.09 1auxA1 HIS 236 HA -0.01 0.01 0.44 -0.75 4.63 4.31 1auxA1 HIS 236 HB2 0.25 -0.01 0.13 -0.04 3.26 3.59 1auxA1 HIS 236 HB3 -0.02 0.12 0.19 -0.04 3.20 3.44 1auxA1 HIS 236 HD2 0.01 0.01 -0.02 -0.04 6.97 6.92 1auxA1 HIS 236 HE1 0.02 -0.12 0.01 -0.04 7.75 7.62 1auxA1 LYS 237 H -0.09 0.50 -0.28 -0.55 8.42 7.99 1auxA1 LYS 237 HA -0.22 -0.02 0.44 -0.75 4.32 3.76 1auxA1 LYS 237 HB2 -0.08 0.02 0.12 -0.04 1.87 1.88 1auxA1 LYS 237 HB3 -0.10 0.24 0.23 -0.04 1.79 2.13 1auxA1 LYS 237 HG2 -0.07 -0.05 -0.01 -0.04 1.46 1.29 1auxA1 LYS 237 HG3 -0.08 0.01 -0.19 -0.04 1.46 1.16 1auxA1 LYS 237 HD2 -0.09 -0.01 0.05 -0.04 1.69 1.60 1auxA1 LYS 237 HD3 -0.07 -0.01 0.02 -0.04 1.68 1.59 1auxA1 LYS 237 HE2 -0.05 -0.00 -0.01 -0.04 2.99 2.89 1auxA1 LYS 237 HE3 -0.04 -0.03 0.00 -0.04 2.99 2.88 1auxA1 LYS 238 H -0.13 0.46 -0.10 -0.55 8.42 8.10 1auxA1 LYS 238 HA -0.08 0.00 0.39 -0.75 4.32 3.88 1auxA1 LYS 238 HB2 -0.10 -0.02 0.11 -0.04 1.87 1.83 1auxA1 LYS 238 HB3 -0.13 0.07 0.20 -0.04 1.79 1.90 1auxA1 LYS 238 HG2 -0.06 0.02 -0.19 -0.04 1.46 1.19 1auxA1 LYS 238 HG3 -0.06 -0.05 0.01 -0.04 1.46 1.32 1auxA1 LYS 238 HD2 -0.08 -0.03 -0.02 -0.04 1.69 1.52 1auxA1 LYS 238 HD3 -0.10 0.03 -0.02 -0.04 1.68 1.55 1auxA1 LYS 238 HE2 -0.04 -0.03 -0.03 -0.04 2.99 2.84 1auxA1 LYS 238 HE3 -0.05 -0.02 -0.04 -0.04 2.99 2.84 1auxA1 LEU 239 H -0.12 0.63 -0.00 -0.55 8.37 8.33 1auxA1 LEU 239 HA -0.02 0.07 0.52 -0.75 4.35 4.16 1auxA1 LEU 239 HB2 -0.01 0.07 0.08 -0.04 1.64 1.73 1auxA1 LEU 239 HB3 0.07 -0.12 -0.04 -0.04 1.64 1.51 1auxA1 LEU 239 HG -0.13 0.01 0.04 -0.04 1.64 1.52 1auxA1 LEU 239 HD13 -0.21 -0.02 -0.12 -0.04 0.93 0.54 1auxA1 LEU 239 HD23 -0.00 -0.02 -0.05 -0.04 0.89 0.78 1auxA1 GLY 240 H -0.06 0.57 -0.03 -0.55 8.43 8.37 1auxA1 GLY 240 HA2 -0.10 0.09 0.39 -0.51 4.01 3.88 1auxA1 GLY 240 HA3 0.00 0.10 0.68 -0.51 4.01 4.28 1auxA1 THR 241 H 0.06 0.16 0.15 -0.55 8.28 8.10 1auxA1 THR 241 HA 0.23 0.20 0.16 -0.75 4.39 4.22 1auxA1 THR 241 HB 0.07 -0.00 0.00 -0.04 4.32 4.35 1auxA1 THR 241 HG23 0.04 0.01 0.01 -0.04 1.22 1.24 1auxA1 GLU 242 H 0.07 0.08 -0.26 -0.55 8.60 7.95 1auxA1 GLU 242 HA 0.08 0.08 0.35 -0.75 4.29 4.05 1auxA1 GLU 242 HB2 0.05 0.06 -0.00 -0.04 2.09 2.17 1auxA1 GLU 242 HB3 0.05 0.00 0.07 -0.04 1.99 2.07 1auxA1 GLU 242 HG2 0.04 -0.02 0.04 -0.04 2.34 2.36 1auxA1 GLU 242 HG3 0.03 0.02 0.02 -0.04 2.34 2.37 1auxA1 GLU 243 H 0.15 0.24 -0.46 -0.55 8.60 7.97 1auxA1 GLU 243 HA 0.21 0.11 0.75 -0.75 4.29 4.60 1auxA1 GLU 243 HB2 0.15 0.12 -0.08 -0.04 2.09 2.25 1auxA1 GLU 243 HB3 0.18 -0.06 -0.02 -0.04 1.99 2.04 1auxA1 GLU 243 HG2 0.08 -0.08 -0.11 -0.04 2.34 2.18 1auxA1 GLU 243 HG3 0.06 0.06 0.00 -0.04 2.34 2.43 1auxA1 PHE 244 H 0.29 0.58 -0.12 -0.55 8.34 8.54 1auxA1 PHE 244 HA -0.07 0.12 0.69 -0.75 4.62 4.60 1auxA1 PHE 244 HB2 0.08 -0.02 -0.30 -0.04 3.15 2.87 1auxA1 PHE 244 HB3 0.09 0.01 0.10 -0.04 3.06 3.22 1auxA1 PHE 244 HD2 0.01 0.00 -0.07 -0.04 7.28 7.18 1auxA1 PHE 244 HE2 -0.13 0.07 -0.01 -0.04 7.38 7.27 1auxA1 PHE 244 HZ -0.17 -0.04 -0.07 -0.04 7.32 7.01 1auxA1 PRO 245 HA -0.13 0.08 0.53 -0.51 4.44 4.41 1auxA1 PRO 245 HB2 -0.25 0.33 0.07 -0.04 2.28 2.39 1auxA1 PRO 245 HB3 -0.06 0.14 0.09 -0.04 2.02 2.14 1auxA1 PRO 245 HG2 -0.52 -0.15 -0.12 -0.04 2.03 1.20 1auxA1 PRO 245 HG3 0.09 -0.01 -0.05 -0.04 2.03 2.02 1auxA1 PRO 245 HD2 -0.69 0.05 -0.01 -0.04 3.68 2.99 1auxA1 PRO 245 HD3 0.21 0.24 -0.27 -0.04 3.65 3.79 1auxA1 LEU 246 H -0.51 0.46 0.18 -0.55 8.37 7.96 1auxA1 LEU 246 HA -0.44 -0.06 0.62 -0.75 4.35 3.73 1auxA1 LEU 246 HB2 -0.32 -0.02 0.00 -0.04 1.64 1.26 1auxA1 LEU 246 HB3 -0.80 0.00 0.14 -0.04 1.64 0.94 1auxA1 LEU 246 HG -0.14 0.24 -0.14 -0.04 1.64 1.57 1auxA1 LEU 246 HD13 -0.52 -0.00 -0.10 -0.04 0.93 0.26 1auxA1 LEU 246 HD23 -0.29 0.02 -0.19 -0.04 0.89 0.39 1auxA1 ILE 247 H -0.08 0.51 0.27 -0.55 8.25 8.40 1auxA1 ILE 247 HA 0.06 -0.00 0.35 -0.75 4.18 3.84 1auxA1 ILE 247 HB 0.02 -0.03 -0.03 -0.04 1.89 1.80 1auxA1 ILE 247 HG12 -0.03 0.00 -0.15 -0.04 1.49 1.28 1auxA1 ILE 247 HG13 -0.08 -0.03 0.03 -0.04 1.21 1.08 1auxA1 ILE 247 HG23 0.11 0.03 -0.01 -0.04 0.93 1.02 1auxA1 ILE 247 HD13 -0.12 0.04 -0.09 -0.04 0.88 0.67 1auxA1 ASN 248 H 0.03 0.08 0.13 -0.55 8.53 8.23 1auxA1 ASN 248 HA 0.07 0.19 0.79 -0.75 4.76 5.06 1auxA1 ASN 248 HB2 0.04 0.02 0.14 -0.04 2.88 3.04 1auxA1 ASN 248 HB3 0.02 -0.07 0.25 -0.04 2.79 2.95 1auxA1 ASN 248 HD21 0.02 -0.02 0.00 -0.04 7.03 6.99 1auxA1 ASN 248 HD22 0.01 -0.04 0.05 -0.04 7.74 7.72 1auxA1 GLN 249 H 0.13 0.33 0.08 -0.55 8.47 8.46 1auxA1 GLN 249 HA -0.05 0.17 0.78 -0.75 4.36 4.51 1auxA1 GLN 249 HB2 -0.26 0.01 -0.01 -0.04 2.15 1.84 1auxA1 GLN 249 HB3 -0.35 -0.02 0.00 -0.04 2.02 1.61 1auxA1 GLN 249 HG2 -0.18 0.01 -0.05 -0.04 2.40 2.13 1auxA1 GLN 249 HG3 -0.18 0.01 -0.12 -0.04 2.39 2.05 1auxA1 GLN 249 HE21 -0.57 0.01 -0.05 -0.04 6.97 6.32 1auxA1 GLN 249 HE22 -0.33 -0.01 -0.08 -0.04 7.69 7.23 1auxA1 THR 250 H -0.03 0.68 0.44 -0.55 8.28 8.81 1auxA1 THR 250 HA -0.06 0.17 0.96 -0.75 4.39 4.70 1auxA1 THR 250 HB -0.03 -0.07 0.15 -0.04 4.32 4.32 1auxA1 THR 250 HG23 -0.52 -0.00 -0.10 -0.04 1.22 0.55 1auxA1 PHE 251 H -0.02 0.20 0.16 -0.55 8.34 8.13 1auxA1 PHE 251 HA -0.06 0.22 1.04 -0.75 4.62 5.07 1auxA1 PHE 251 HB2 -0.07 -0.00 -0.03 -0.04 3.15 3.01 1auxA1 PHE 251 HB3 -0.07 -0.00 0.11 -0.04 3.06 3.05 1auxA1 PHE 251 HD2 -0.05 -0.00 -0.11 -0.04 7.28 7.07 1auxA1 PHE 251 HE2 -0.35 -0.02 -0.10 -0.04 7.38 6.86 1auxA1 PHE 251 HZ -0.15 0.00 -0.06 -0.04 7.32 7.06 1auxA1 TYR 252 H -0.41 0.82 0.33 -0.55 8.29 8.48 1auxA1 TYR 252 HA -0.24 0.20 0.90 -0.75 4.56 4.66 1auxA1 TYR 252 HB2 -0.14 -0.01 0.03 -0.04 3.06 2.90 1auxA1 TYR 252 HB3 -0.11 0.03 -0.16 -0.04 2.98 2.69 1auxA1 TYR 252 HD2 -0.02 0.02 -0.22 -0.04 7.15 6.88 1auxA1 TYR 252 HE2 0.08 0.02 -0.15 -0.04 6.85 6.75 1auxA1 PRO 253 HA -0.07 0.04 0.41 -0.51 4.44 4.30 1auxA1 PRO 253 HB2 0.04 0.01 0.02 -0.04 2.28 2.31 1auxA1 PRO 253 HB3 0.12 0.04 0.08 -0.04 2.02 2.22 1auxA1 PRO 253 HG2 0.07 0.05 0.08 -0.04 2.03 2.19 1auxA1 PRO 253 HG3 0.17 0.05 0.05 -0.04 2.03 2.26 1auxA1 PRO 253 HD2 0.00 0.08 0.22 -0.04 3.68 3.94 1auxA1 PRO 253 HD3 -0.14 0.30 0.21 -0.04 3.65 3.98 1auxA1 ASN 254 H 0.01 0.20 -0.23 -0.55 8.53 7.96 1auxA1 ASN 254 HA 0.07 0.32 0.37 -0.75 4.76 4.77 1auxA1 ASN 254 HB2 0.15 0.05 0.05 -0.04 2.88 3.09 1auxA1 ASN 254 HB3 0.07 0.17 -0.17 -0.04 2.79 2.82 1auxA1 ASN 254 HD21 0.01 0.01 -0.06 -0.04 7.03 6.95 1auxA1 ASN 254 HD22 0.04 0.05 -0.24 -0.04 7.74 7.55 1auxA1 HIS 255 H 0.24 0.32 0.04 -0.55 8.41 8.47 1auxA1 HIS 255 HA -0.19 0.01 0.23 -0.75 4.63 3.92 1auxA1 HIS 255 HB2 -0.17 0.06 0.13 -0.04 3.26 3.25 1auxA1 HIS 255 HB3 -0.13 -0.00 0.02 -0.04 3.20 3.05 1auxA1 HIS 255 HD2 -0.08 0.03 -0.15 -0.04 6.97 6.72 1auxA1 HIS 255 HE1 -0.04 0.03 -0.01 -0.04 7.75 7.70 1auxA1 LYS 256 H -0.26 0.10 -0.69 -0.55 8.42 7.01 1auxA1 LYS 256 HA -0.41 0.11 0.33 -0.75 4.32 3.59 1auxA1 LYS 256 HB2 -0.11 0.00 0.08 -0.04 1.87 1.79 1auxA1 LYS 256 HB3 -0.11 0.02 -0.03 -0.04 1.79 1.63 1auxA1 LYS 256 HG2 -0.33 0.03 -0.02 -0.04 1.46 1.10 1auxA1 LYS 256 HG3 -0.30 -0.04 -0.05 -0.04 1.46 1.03 1auxA1 LYS 256 HD2 -0.06 0.00 -0.03 -0.04 1.69 1.57 1auxA1 LYS 256 HD3 -0.07 0.01 -0.03 -0.04 1.68 1.55 1auxA1 LYS 256 HE2 -0.07 0.00 -0.02 -0.04 2.99 2.86 1auxA1 LYS 256 HE3 -0.03 0.01 -0.03 -0.04 2.99 2.90 1auxA1 GLU 257 H -0.00 0.17 -0.04 -0.55 8.60 8.19 1auxA1 GLU 257 HA 0.00 0.21 0.66 -0.75 4.29 4.41 1auxA1 GLU 257 HB2 0.15 0.00 0.02 -0.04 2.09 2.22 1auxA1 GLU 257 HB3 0.07 0.00 0.14 -0.04 1.99 2.15 1auxA1 GLU 257 HG2 0.04 0.02 0.01 -0.04 2.34 2.37 1auxA1 GLU 257 HG3 0.01 -0.02 -0.09 -0.04 2.34 2.20 1auxA1 MET 258 H -0.13 0.23 -0.77 -0.55 8.47 7.24 1auxA1 MET 258 HA -0.50 0.00 0.39 -0.75 4.52 3.66 1auxA1 MET 258 HB2 -0.44 -0.13 -0.02 -0.04 2.15 1.52 1auxA1 MET 258 HB3 -0.30 0.13 0.18 -0.04 2.03 1.99 1auxA1 MET 258 HG2 -0.61 0.00 -0.15 -0.04 2.63 1.83 1auxA1 MET 258 HG3 -1.62 -0.01 -0.11 -0.04 2.56 0.78 1auxA1 MET 258 HE3 -0.31 -0.00 -0.18 -0.04 2.10 1.56 1auxA1 LEU 259 H 0.14 0.28 0.22 -0.55 8.37 8.45 1auxA1 LEU 259 HA 0.14 0.23 0.95 -0.75 4.35 4.93 1auxA1 LEU 259 HB2 0.09 -0.03 0.07 -0.04 1.64 1.73 1auxA1 LEU 259 HB3 0.08 -0.05 -0.03 -0.04 1.64 1.60 1auxA1 LEU 259 HG 0.04 0.04 -0.32 -0.04 1.64 1.36 1auxA1 LEU 259 HD13 0.04 -0.02 -0.02 -0.04 0.93 0.89 1auxA1 LEU 259 HD23 0.02 0.03 -0.12 -0.04 0.89 0.78 1auxA1 SER 260 H 0.11 0.11 0.08 -0.55 8.46 8.22 1auxA1 SER 260 HA -0.18 0.18 0.68 -0.75 4.49 4.42 1auxA1 SER 260 HB2 -0.04 -0.09 0.10 -0.04 3.95 3.88 1auxA1 SER 260 HB3 0.03 0.06 -0.19 -0.04 3.93 3.80 1auxA1 SER 261 H -0.30 0.31 0.02 -0.55 8.46 7.94 1auxA1 SER 261 HA -0.34 0.11 0.52 -0.75 4.49 4.03 1auxA1 SER 261 HB2 -1.03 0.02 -0.29 -0.04 3.95 2.61 1auxA1 SER 261 HB3 -1.70 -0.04 -0.17 -0.04 3.93 1.97 1auxA1 THR 262 H -0.17 0.18 0.05 -0.55 8.28 7.79 1auxA1 THR 262 HA -0.09 0.04 0.39 -0.75 4.39 3.97 1auxA1 THR 262 HB -0.06 0.05 -0.10 -0.04 4.32 4.17 1auxA1 THR 262 HG23 -0.04 0.00 0.04 -0.04 1.22 1.18 1auxA1 THR 263 H -0.26 0.15 -0.29 -0.55 8.28 7.33 1auxA1 THR 263 HA -0.06 0.13 0.61 -0.75 4.39 4.31 1auxA1 THR 263 HB -0.02 0.12 0.06 -0.04 4.32 4.43 1auxA1 THR 263 HG23 -0.04 -0.02 -0.16 -0.04 1.22 0.97 1auxA1 TYR 264 H 0.10 0.19 0.13 -0.55 8.29 8.15 1auxA1 TYR 264 HA -0.02 0.07 0.40 -0.75 4.56 4.25 1auxA1 TYR 264 HB2 -0.04 -0.00 0.06 -0.04 3.06 3.04 1auxA1 TYR 264 HB3 -0.03 0.12 -0.01 -0.04 2.98 3.01 1auxA1 TYR 264 HD2 -0.06 0.07 -0.21 -0.04 7.15 6.91 1auxA1 TYR 264 HE2 -0.15 0.03 -0.18 -0.04 6.85 6.51 1auxA1 PRO 265 HA 0.22 0.15 0.49 -0.51 4.44 4.80 1auxA1 PRO 265 HB2 -0.11 0.02 -0.03 -0.04 2.28 2.12 1auxA1 PRO 265 HB3 -0.06 -0.03 0.04 -0.04 2.02 1.94 1auxA1 PRO 265 HG2 0.25 -0.02 -0.02 -0.04 2.03 2.21 1auxA1 PRO 265 HG3 -0.15 0.02 0.01 -0.04 2.03 1.87 1auxA1 PRO 265 HD2 0.13 0.14 0.49 -0.04 3.68 4.40 1auxA1 PRO 265 HD3 0.05 0.07 0.01 -0.04 3.65 3.74 1auxA1 VAL 266 H 0.14 0.60 0.38 -0.55 8.24 8.81 1auxA1 VAL 266 HA 0.05 0.19 0.84 -0.75 4.13 4.46 1auxA1 VAL 266 HB -0.24 0.11 -0.09 -0.04 2.12 1.85 1auxA1 VAL 266 HG13 0.15 -0.01 -0.11 -0.04 0.97 0.96 1auxA1 VAL 266 HG23 -0.02 -0.00 -0.11 -0.04 0.95 0.77 1auxA1 VAL 267 H 0.08 0.73 0.24 -0.55 8.24 8.74 1auxA1 VAL 267 HA 0.10 0.19 1.14 -0.75 4.13 4.81 1auxA1 VAL 267 HB 0.07 0.01 0.07 -0.04 2.12 2.24 1auxA1 VAL 267 HG13 0.08 -0.00 -0.18 -0.04 0.97 0.82 1auxA1 VAL 267 HG23 0.23 0.00 -0.15 -0.04 0.95 0.99 1auxA1 VAL 268 H 0.08 0.62 0.30 -0.55 8.24 8.69 1auxA1 VAL 268 HA 0.09 0.31 1.07 -0.75 4.13 4.85 1auxA1 VAL 268 HB 0.04 -0.02 0.17 -0.04 2.12 2.27 1auxA1 VAL 268 HG13 -0.01 0.01 -0.19 -0.04 0.97 0.74 1auxA1 VAL 268 HG23 0.16 -0.02 -0.10 -0.04 0.95 0.95 1auxA1 LYS 269 H 0.06 0.70 0.32 -0.55 8.42 8.94 1auxA1 LYS 269 HA 0.02 0.24 0.86 -0.75 4.32 4.68 1auxA1 LYS 269 HB2 0.04 -0.04 0.12 -0.04 1.87 1.95 1auxA1 LYS 269 HB3 0.04 0.04 -0.04 -0.04 1.79 1.78 1auxA1 LYS 269 HG2 0.03 -0.02 -0.22 -0.04 1.46 1.21 1auxA1 LYS 269 HG3 0.03 -0.01 -0.43 -0.04 1.46 1.01 1auxA1 LYS 269 HD2 -0.01 0.02 -0.12 -0.04 1.69 1.53 1auxA1 LYS 269 HD3 0.02 0.00 -0.11 -0.04 1.68 1.55 1auxA1 LYS 269 HE2 0.03 -0.05 -0.16 -0.04 2.99 2.78 1auxA1 LYS 269 HE3 0.02 0.01 -0.17 -0.04 2.99 2.81 1auxA1 MET 270 H -0.01 0.63 0.23 -0.55 8.47 8.76 1auxA1 MET 270 HA 0.01 0.11 0.99 -0.75 4.52 4.89 1auxA1 MET 270 HB2 -0.06 -0.06 0.09 -0.04 2.15 2.08 1auxA1 MET 270 HB3 -0.07 0.01 0.03 -0.04 2.03 1.96 1auxA1 MET 270 HG2 -0.04 -0.04 -0.17 -0.04 2.63 2.34 1auxA1 MET 270 HG3 -0.03 0.17 -0.07 -0.04 2.56 2.58 1auxA1 MET 270 HE3 -0.06 -0.02 -0.09 -0.04 2.10 1.89 1auxA1 GLY 271 H -0.08 0.54 0.32 -0.55 8.43 8.66 1auxA1 GLY 271 HA2 -0.48 0.06 0.36 -0.51 4.01 3.43 1auxA1 GLY 271 HA3 -0.19 -0.03 0.37 -0.51 4.01 3.65 1auxA1 HIS 272 H -0.09 0.11 0.14 -0.55 8.41 8.02 1auxA1 HIS 272 HA 0.08 0.08 0.78 -0.75 4.63 4.81 1auxA1 HIS 272 HB2 0.20 -0.01 0.15 -0.04 3.26 3.56 1auxA1 HIS 272 HB3 -0.26 -0.10 0.24 -0.04 3.20 3.04 1auxA1 HIS 272 HD2 -0.12 -0.25 -0.49 -0.04 6.97 6.06 1auxA1 HIS 272 HE1 0.27 0.13 -0.03 -0.04 7.75 8.07 1auxA1 ALA 273 H -0.12 0.30 -0.02 -0.55 8.40 8.02 1auxA1 ALA 273 HA -0.61 0.10 0.98 -0.75 4.34 4.06 1auxA1 ALA 273 HB3 -0.16 0.03 0.03 -0.04 1.41 1.27 1auxA1 HIS 274 H -0.32 0.31 0.23 -0.55 8.41 8.09 1auxA1 HIS 274 HA -0.07 0.03 0.34 -0.75 4.63 4.18 1auxA1 HIS 274 HB2 -0.17 -0.04 0.05 -0.04 3.26 3.07 1auxA1 HIS 274 HB3 -0.22 0.10 0.21 -0.04 3.20 3.25 1auxA1 HIS 274 HD2 -0.12 -0.02 -0.03 -0.04 6.97 6.75 1auxA1 HIS 274 HE1 -0.42 0.39 0.14 -0.04 7.75 7.81 1auxA1 SER 275 H 0.09 0.14 0.14 -0.55 8.46 8.28 1auxA1 SER 275 HA 0.06 0.05 0.35 -0.75 4.49 4.20 1auxA1 SER 275 HB2 0.07 0.16 0.44 -0.04 3.95 4.57 1auxA1 SER 275 HB3 0.06 0.02 0.17 -0.04 3.93 4.13 1auxA1 GLY 276 H 0.04 0.08 0.02 -0.55 8.43 8.02 1auxA1 GLY 276 HA2 0.03 0.01 0.24 -0.51 4.01 3.77 1auxA1 GLY 276 HA3 0.02 0.08 0.30 -0.51 4.01 3.90 1auxA1 MET 277 H -0.00 0.03 -1.07 -0.55 8.47 6.89 1auxA1 MET 277 HA -0.02 0.16 0.79 -0.75 4.52 4.69 1auxA1 MET 277 HB2 -0.04 0.14 0.07 -0.04 2.15 2.27 1auxA1 MET 277 HB3 -0.05 -0.04 -0.00 -0.04 2.03 1.89 1auxA1 MET 277 HG2 -0.01 -0.01 -0.02 -0.04 2.63 2.54 1auxA1 MET 277 HG3 0.00 0.29 0.05 -0.04 2.56 2.86 1auxA1 MET 277 HE3 0.03 0.02 0.09 -0.04 2.10 2.20 1auxA1 GLY 278 H -0.04 0.24 0.13 -0.55 8.43 8.21 1auxA1 GLY 278 HA2 -0.06 0.03 0.32 -0.51 4.01 3.80 1auxA1 GLY 278 HA3 -0.07 0.21 0.70 -0.51 4.01 4.34 1auxA1 LYS 279 H -0.01 0.07 -0.54 -0.55 8.42 7.37 1auxA1 LYS 279 HA 0.01 0.29 0.69 -0.75 4.32 4.55 1auxA1 LYS 279 HB2 0.01 0.08 -0.17 -0.04 1.87 1.75 1auxA1 LYS 279 HB3 0.03 -0.02 -0.18 -0.04 1.79 1.58 1auxA1 LYS 279 HG2 0.03 -0.04 -0.16 -0.04 1.46 1.25 1auxA1 LYS 279 HG3 0.03 0.06 -0.18 -0.04 1.46 1.32 1auxA1 LYS 279 HD2 -0.01 -0.02 -0.61 -0.04 1.69 1.01 1auxA1 LYS 279 HD3 0.01 -0.20 -0.37 -0.04 1.68 1.08 1auxA1 LYS 279 HE2 0.03 -0.04 -0.16 -0.04 2.99 2.77 1auxA1 LYS 279 HE3 0.02 0.04 -0.20 -0.04 2.99 2.80 1auxA1 VAL 280 H 0.02 0.49 0.23 -0.55 8.24 8.44 1auxA1 VAL 280 HA 0.00 0.10 0.72 -0.75 4.13 4.20 1auxA1 VAL 280 HB -0.00 0.05 0.04 -0.04 2.12 2.17 1auxA1 VAL 280 HG13 0.00 -0.03 -0.21 -0.04 0.97 0.69 1auxA1 VAL 280 HG23 -0.02 0.01 -0.22 -0.04 0.95 0.68 1auxA1 LYS 281 H -0.01 0.19 0.13 -0.55 8.42 8.18 1auxA1 LYS 281 HA 0.03 0.22 1.02 -0.75 4.32 4.83 1auxA1 LYS 281 HB2 -0.04 -0.01 0.06 -0.04 1.87 1.84 1auxA1 LYS 281 HB3 -0.08 -0.02 0.17 -0.04 1.79 1.82 1auxA1 LYS 281 HG2 -0.18 0.00 -0.29 -0.04 1.46 0.95 1auxA1 LYS 281 HG3 -0.27 0.02 -0.06 -0.04 1.46 1.11 1auxA1 LYS 281 HD2 -0.56 0.01 -0.05 -0.04 1.69 1.05 1auxA1 LYS 281 HD3 -0.27 -0.01 -0.04 -0.04 1.68 1.31 1auxA1 LYS 281 HE2 -0.41 -0.03 -0.13 -0.04 2.99 2.39 1auxA1 LYS 281 HE3 -1.47 0.00 -0.10 -0.04 2.99 1.38 1auxA1 VAL 282 H 0.08 0.67 0.33 -0.55 8.24 8.78 1auxA1 VAL 282 HA 0.05 0.12 0.80 -0.75 4.13 4.34 1auxA1 VAL 282 HB 0.28 -0.01 0.06 -0.04 2.12 2.41 1auxA1 VAL 282 HG13 0.26 -0.04 -0.24 -0.04 0.97 0.91 1auxA1 VAL 282 HG23 0.14 0.04 -0.15 -0.04 0.95 0.93 1auxA1 ASP 283 H -0.00 0.13 0.17 -0.55 8.40 8.15 1auxA1 ASP 283 HA 0.05 0.20 1.05 -0.75 4.63 5.18 1auxA1 ASP 283 HB2 -0.05 -0.01 0.08 -0.04 2.71 2.69 1auxA1 ASP 283 HB3 -0.05 0.04 0.09 -0.04 2.70 2.73 1auxA1 ASN 284 H -0.15 0.13 0.09 -0.55 8.53 8.05 1auxA1 ASN 284 HA -0.98 0.25 0.68 -0.75 4.76 3.95 1auxA1 ASN 284 HB2 -0.32 -0.04 0.10 -0.04 2.88 2.58 1auxA1 ASN 284 HB3 -0.22 0.20 -0.16 -0.04 2.79 2.57 1auxA1 ASN 284 HD21 -0.04 0.06 -0.04 -0.04 7.03 6.97 1auxA1 ASN 284 HD22 -0.09 0.11 -0.15 -0.04 7.74 7.57 1auxA1 GLN 285 H -0.60 0.25 0.14 -0.55 8.47 7.71 1auxA1 GLN 285 HA -0.08 0.11 0.30 -0.75 4.36 3.93 1auxA1 GLN 285 HB2 -0.19 0.07 0.16 -0.04 2.15 2.14 1auxA1 GLN 285 HB3 -0.36 -0.04 0.17 -0.04 2.02 1.74 1auxA1 GLN 285 HG2 -0.09 0.03 -0.01 -0.04 2.40 2.29 1auxA1 GLN 285 HG3 0.02 -0.00 -0.16 -0.04 2.39 2.21 1auxA1 GLN 285 HE21 0.04 0.00 -0.04 -0.04 6.97 6.93 1auxA1 GLN 285 HE22 0.01 0.00 -0.01 -0.04 7.69 7.65 1auxA1 HIS 286 H -0.27 0.12 -0.06 -0.55 8.41 7.66 1auxA1 HIS 286 HA 0.01 0.13 0.37 -0.75 4.63 4.38 1auxA1 HIS 286 HB2 -0.04 -0.02 0.05 -0.04 3.26 3.21 1auxA1 HIS 286 HB3 -0.02 0.07 0.03 -0.04 3.20 3.24 1auxA1 HIS 286 HD2 -0.00 0.03 -0.01 -0.04 6.97 6.94 1auxA1 HIS 286 HE1 -0.02 0.04 0.01 -0.04 7.75 7.73 1auxA1 ASP 287 H 0.01 0.13 -0.31 -0.55 8.40 7.68 1auxA1 ASP 287 HA 0.03 0.12 0.48 -0.75 4.63 4.51 1auxA1 ASP 287 HB2 -0.00 -0.04 0.14 -0.04 2.71 2.77 1auxA1 ASP 287 HB3 0.02 0.03 0.07 -0.04 2.70 2.79 1auxA1 PHE 288 H 0.18 0.35 -0.24 -0.55 8.34 8.08 1auxA1 PHE 288 HA 0.04 0.01 0.40 -0.75 4.62 4.32 1auxA1 PHE 288 HB2 0.20 -0.06 -0.06 -0.04 3.15 3.19 1auxA1 PHE 288 HB3 0.08 0.23 0.15 -0.04 3.06 3.48 1auxA1 PHE 288 HD2 0.08 0.10 -0.22 -0.04 7.28 7.19 1auxA1 PHE 288 HE2 -0.04 -0.08 -0.49 -0.04 7.38 6.74 1auxA1 PHE 288 HZ -0.14 -0.02 -0.19 -0.04 7.32 6.93 1auxA1 GLN 289 H 0.16 0.48 -0.02 -0.55 8.47 8.54 1auxA1 GLN 289 HA -0.06 0.11 0.27 -0.75 4.36 3.93 1auxA1 GLN 289 HB2 0.08 0.08 0.12 -0.04 2.15 2.38 1auxA1 GLN 289 HB3 0.03 -0.01 0.05 -0.04 2.02 2.05 1auxA1 GLN 289 HG2 0.09 0.03 0.06 -0.04 2.40 2.55 1auxA1 GLN 289 HG3 0.19 0.05 0.10 -0.04 2.39 2.69 1auxA1 GLN 289 HE21 0.12 -0.09 -0.07 -0.04 6.97 6.89 1auxA1 GLN 289 HE22 0.12 0.11 -0.00 -0.04 7.69 7.87 1auxA1 ASP 290 H -0.00 0.23 -0.53 -0.55 8.40 7.54 1auxA1 ASP 290 HA -0.04 0.09 0.57 -0.75 4.63 4.50 1auxA1 ASP 290 HB2 -0.02 0.12 0.11 -0.04 2.71 2.88 1auxA1 ASP 290 HB3 -0.03 -0.02 -0.01 -0.04 2.70 2.59 1auxA1 ILE 291 H -0.09 0.45 -0.05 -0.55 8.25 8.01 1auxA1 ILE 291 HA -0.10 0.03 0.48 -0.75 4.18 3.85 1auxA1 ILE 291 HB -0.17 0.11 0.16 -0.04 1.89 1.96 1auxA1 ILE 291 HG12 -0.03 0.15 0.10 -0.04 1.49 1.67 1auxA1 ILE 291 HG13 -0.01 -0.06 -0.03 -0.04 1.21 1.07 1auxA1 ILE 291 HG23 -0.10 -0.01 -0.07 -0.04 0.93 0.70 1auxA1 ILE 291 HD13 -0.04 -0.01 -0.03 -0.04 0.88 0.76 1auxA1 ALA 292 H -0.27 0.57 -0.22 -0.55 8.40 7.94 1auxA1 ALA 292 HA -0.27 -0.01 0.33 -0.75 4.34 3.63 1auxA1 ALA 292 HB3 -0.30 0.06 0.04 -0.04 1.41 1.17 1auxA1 SER 293 H -0.10 0.36 -0.34 -0.55 8.46 7.83 1auxA1 SER 293 HA -0.06 0.03 0.43 -0.75 4.49 4.13 1auxA1 SER 293 HB2 -0.05 -0.06 0.11 -0.04 3.95 3.90 1auxA1 SER 293 HB3 -0.04 0.09 0.17 -0.04 3.93 4.12 1auxA1 VAL 294 H -0.12 0.32 -0.40 -0.55 8.24 7.49 1auxA1 VAL 294 HA -0.11 0.04 0.52 -0.75 4.13 3.82 1auxA1 VAL 294 HB -0.10 0.13 0.16 -0.04 2.12 2.27 1auxA1 VAL 294 HG13 -0.08 -0.02 -0.08 -0.04 0.97 0.75 1auxA1 VAL 294 HG23 -0.07 0.05 0.03 -0.04 0.95 0.92 1auxA1 VAL 295 H -0.17 0.46 -0.23 -0.55 8.24 7.75 1auxA1 VAL 295 HA -0.14 0.02 0.41 -0.75 4.13 3.66 1auxA1 VAL 295 HB -0.14 0.18 0.18 -0.04 2.12 2.30 1auxA1 VAL 295 HG13 -0.07 -0.04 -0.07 -0.04 0.97 0.74 1auxA1 VAL 295 HG23 -0.12 0.05 -0.04 -0.04 0.95 0.79 1auxA1 ALA 296 H -0.41 0.32 -0.42 -0.55 8.40 7.35 1auxA1 ALA 296 HA -1.27 -0.04 0.42 -0.75 4.34 2.70 1auxA1 ALA 296 HB3 -0.54 0.08 0.13 -0.04 1.41 1.04 1auxA1 LEU 297 H -0.21 0.32 -0.19 -0.55 8.37 7.74 1auxA1 LEU 297 HA -0.11 0.04 0.35 -0.75 4.35 3.88 1auxA1 LEU 297 HB2 -0.10 0.10 0.05 -0.04 1.64 1.65 1auxA1 LEU 297 HB3 -0.08 -0.05 0.11 -0.04 1.64 1.58 1auxA1 LEU 297 HG -0.11 0.24 0.17 -0.04 1.64 1.90 1auxA1 LEU 297 HD13 -0.06 -0.02 0.02 -0.04 0.93 0.82 1auxA1 LEU 297 HD23 -0.08 -0.03 -0.00 -0.04 0.89 0.74 1auxA1 THR 298 H -0.16 0.24 -0.54 -0.55 8.28 7.28 1auxA1 THR 298 HA -0.10 0.07 0.61 -0.75 4.39 4.23 1auxA1 THR 298 HB -0.12 -0.08 0.04 -0.04 4.32 4.12 1auxA1 THR 298 HG23 -0.10 0.01 -0.03 -0.04 1.22 1.06 1auxA1 LYS 299 H -0.13 0.40 -0.32 -0.55 8.42 7.82 1auxA1 LYS 299 HA -0.05 0.02 0.38 -0.75 4.32 3.91 1auxA1 LYS 299 HB2 -0.05 0.11 0.07 -0.04 1.87 1.97 1auxA1 LYS 299 HB3 -0.03 -0.09 0.21 -0.04 1.79 1.84 1auxA1 LYS 299 HG2 -0.04 -0.03 0.04 -0.04 1.46 1.39 1auxA1 LYS 299 HG3 -0.07 0.11 -0.27 -0.04 1.46 1.19 1auxA1 LYS 299 HD2 -0.04 0.01 -0.04 -0.04 1.69 1.58 1auxA1 LYS 299 HD3 -0.03 -0.07 0.02 -0.04 1.68 1.56 1auxA1 LYS 299 HE2 -0.03 -0.04 0.01 -0.04 2.99 2.88 1auxA1 LYS 299 HE3 -0.05 0.11 0.01 -0.04 2.99 3.02 1auxA1 THR 300 H -0.08 0.26 -0.01 -0.55 8.28 7.90 1auxA1 THR 300 HA -0.06 0.09 0.51 -0.75 4.39 4.18 1auxA1 THR 300 HB -0.14 0.22 -0.12 -0.04 4.32 4.25 1auxA1 THR 300 HG23 -0.20 0.00 -0.10 -0.04 1.22 0.89 1auxA1 TYR 301 H -0.36 0.04 0.20 -0.55 8.29 7.62 1auxA1 TYR 301 HA -0.05 0.15 0.58 -0.75 4.56 4.49 1auxA1 TYR 301 HB2 -0.24 0.08 0.13 -0.04 3.06 2.99 1auxA1 TYR 301 HB3 0.06 0.12 0.21 -0.04 2.98 3.32 1auxA1 TYR 301 HD2 0.19 0.07 -0.23 -0.04 7.15 7.14 1auxA1 TYR 301 HE2 0.15 0.09 -0.11 -0.04 6.85 6.94 1auxA1 ALA 302 H 0.05 0.61 0.34 -0.55 8.40 8.86 1auxA1 ALA 302 HA 0.18 0.22 0.84 -0.75 4.34 4.83 1auxA1 ALA 302 HB3 0.02 -0.00 -0.07 -0.04 1.41 1.31 1auxA1 THR 303 H 0.13 0.61 0.41 -0.55 8.28 8.88 1auxA1 THR 303 HA 0.16 0.29 1.14 -0.75 4.39 5.23 1auxA1 THR 303 HB -0.01 0.04 0.07 -0.04 4.32 4.38 1auxA1 THR 303 HG23 0.19 -0.03 -0.14 -0.04 1.22 1.20 1auxA1 THR 304 H 0.13 0.54 0.43 -0.55 8.28 8.84 1auxA1 THR 304 HA 0.12 0.37 1.00 -0.75 4.39 5.13 1auxA1 THR 304 HB 0.18 -0.04 0.01 -0.04 4.32 4.43 1auxA1 THR 304 HG23 0.39 -0.01 -0.23 -0.04 1.22 1.33 1auxA1 GLU 305 H 0.04 0.36 0.30 -0.55 8.60 8.75 1auxA1 GLU 305 HA -0.02 0.26 0.65 -0.75 4.29 4.42 1auxA1 GLU 305 HB2 -0.05 0.06 -0.05 -0.04 2.09 2.01 1auxA1 GLU 305 HB3 -0.07 -0.02 -0.12 -0.04 1.99 1.74 1auxA1 GLU 305 HG2 0.01 0.07 0.07 -0.04 2.34 2.44 1auxA1 GLU 305 HG3 -0.01 0.09 -0.18 -0.04 2.34 2.19 1auxA1 PRO 306 HA -0.04 0.13 0.50 -0.51 4.44 4.53 1auxA1 PRO 306 HB2 -0.13 -0.02 -0.01 -0.04 2.28 2.09 1auxA1 PRO 306 HB3 -0.07 0.06 0.08 -0.04 2.02 2.06 1auxA1 PRO 306 HG2 -0.05 -0.01 0.11 -0.04 2.03 2.04 1auxA1 PRO 306 HG3 -0.06 0.01 0.11 -0.04 2.03 2.06 1auxA1 PRO 306 HD2 -0.06 -0.01 0.09 -0.04 3.68 3.66 1auxA1 PRO 306 HD3 -0.04 0.43 0.23 -0.04 3.65 4.23 1auxA1 PHE 307 H 0.13 0.56 0.17 -0.55 8.34 8.64 1auxA1 PHE 307 HA -0.05 0.04 0.50 -0.75 4.62 4.36 1auxA1 PHE 307 HB2 -0.00 -0.06 -0.32 -0.04 3.15 2.73 1auxA1 PHE 307 HB3 -0.02 0.10 -0.17 -0.04 3.06 2.93 1auxA1 PHE 307 HD2 -0.01 0.00 -0.19 -0.04 7.28 7.04 1auxA1 PHE 307 HE2 -0.00 -0.03 -0.12 -0.04 7.38 7.18 1auxA1 PHE 307 HZ 0.00 -0.03 -0.03 -0.04 7.32 7.22 1auxA1 ILE 308 H -1.20 0.14 0.05 -0.55 8.25 6.69 1auxA1 ILE 308 HA -0.45 0.21 0.88 -0.75 4.18 4.07 1auxA1 ILE 308 HB -0.44 -0.04 0.00 -0.04 1.89 1.38 1auxA1 ILE 308 HG12 -0.65 0.03 -0.22 -0.04 1.49 0.61 1auxA1 ILE 308 HG13 -0.40 0.14 -0.44 -0.04 1.21 0.46 1auxA1 ILE 308 HG23 -0.28 -0.01 -0.34 -0.04 0.93 0.25 1auxA1 ILE 308 HD13 -0.44 -0.01 -0.10 -0.04 0.88 0.29 1auxA1 ASP 309 H -0.23 0.21 0.04 -0.55 8.40 7.87 1auxA1 ASP 309 HA -0.08 0.15 0.64 -0.75 4.63 4.58 1auxA1 ASP 309 HB2 0.02 0.05 0.10 -0.04 2.71 2.85 1auxA1 ASP 309 HB3 -0.03 -0.10 0.23 -0.04 2.70 2.76 1auxA1 ALA 310 H -0.14 0.34 0.03 -0.55 8.40 8.08 1auxA1 ALA 310 HA -0.11 -0.04 0.64 -0.75 4.34 4.08 1auxA1 ALA 310 HB3 -0.07 0.03 -0.09 -0.04 1.41 1.23 1auxA1 LYS 311 H -0.06 0.45 0.38 -0.55 8.42 8.62 1auxA1 LYS 311 HA 0.08 0.06 0.57 -0.75 4.32 4.27 1auxA1 LYS 311 HB2 0.08 -0.08 -0.10 -0.04 1.87 1.73 1auxA1 LYS 311 HB3 0.17 0.06 -0.05 -0.04 1.79 1.93 1auxA1 LYS 311 HG2 0.20 -0.01 0.03 -0.04 1.46 1.65 1auxA1 LYS 311 HG3 0.12 -0.03 0.07 -0.04 1.46 1.57 1auxA1 LYS 311 HD2 0.30 -0.01 -0.06 -0.04 1.69 1.88 1auxA1 LYS 311 HD3 0.16 -0.02 -0.00 -0.04 1.68 1.78 1auxA1 LYS 311 HE2 0.12 -0.00 0.09 -0.04 2.99 3.15 1auxA1 LYS 311 HE3 0.20 0.03 -0.02 -0.04 2.99 3.16 1auxA1 TYR 312 H -0.11 0.50 0.20 -0.55 8.29 8.33 1auxA1 TYR 312 HA 0.07 0.09 0.39 -0.75 4.56 4.35 1auxA1 TYR 312 HB2 0.06 0.07 0.17 -0.04 3.06 3.32 1auxA1 TYR 312 HB3 0.06 0.16 -0.04 -0.04 2.98 3.12 1auxA1 TYR 312 HD2 0.07 0.05 -0.37 -0.04 7.15 6.86 1auxA1 TYR 312 HE2 -0.11 -0.01 -0.15 -0.04 6.85 6.54 1auxA1 ASP 313 H 0.28 0.55 0.36 -0.55 8.40 9.04 1auxA1 ASP 313 HA 0.17 0.05 1.01 -0.75 4.63 5.11 1auxA1 ASP 313 HB2 0.09 0.18 0.22 -0.04 2.71 3.16 1auxA1 ASP 313 HB3 0.07 -0.06 -0.01 -0.04 2.70 2.66 1auxA1 VAL 314 H 0.17 0.75 0.45 -0.55 8.24 9.05 1auxA1 VAL 314 HA 0.13 0.37 1.16 -0.75 4.13 5.03 1auxA1 VAL 314 HB 0.13 -0.06 0.06 -0.04 2.12 2.20 1auxA1 VAL 314 HG13 -0.22 0.02 -0.03 -0.04 0.97 0.70 1auxA1 VAL 314 HG23 0.37 -0.00 -0.19 -0.04 0.95 1.09 1auxA1 ARG 315 H 0.07 0.49 0.25 -0.55 8.46 8.72 1auxA1 ARG 315 HA 0.08 0.31 0.72 -0.75 4.34 4.69 1auxA1 ARG 315 HB2 0.09 0.00 -0.08 -0.04 1.90 1.88 1auxA1 ARG 315 HB3 0.13 -0.06 0.07 -0.04 1.80 1.90 1auxA1 ARG 315 HG2 0.10 0.02 -0.32 -0.04 1.67 1.43 1auxA1 ARG 315 HG3 0.09 -0.01 -0.21 -0.04 1.67 1.49 1auxA1 ARG 315 HD2 0.08 -0.01 -0.16 -0.04 3.22 3.09 1auxA1 ARG 315 HD3 0.07 -0.03 -0.12 -0.04 3.22 3.10 1auxA1 ILE 316 H 0.08 0.59 0.25 -0.55 8.25 8.63 1auxA1 ILE 316 HA 0.01 0.23 1.12 -0.75 4.18 4.78 1auxA1 ILE 316 HB 0.14 -0.01 0.23 -0.04 1.89 2.21 1auxA1 ILE 316 HG12 -0.38 -0.09 0.00 -0.04 1.49 0.98 1auxA1 ILE 316 HG13 -0.32 0.01 -0.01 -0.04 1.21 0.85 1auxA1 ILE 316 HG23 0.11 0.03 -0.14 -0.04 0.93 0.89 1auxA1 ILE 316 HD13 -0.24 -0.00 -0.06 -0.04 0.88 0.53 1auxA1 GLN 317 H 0.09 0.70 0.36 -0.55 8.47 9.07 1auxA1 GLN 317 HA 0.08 0.25 1.22 -0.75 4.36 5.16 1auxA1 GLN 317 HB2 0.07 0.07 -0.01 -0.04 2.15 2.24 1auxA1 GLN 317 HB3 0.11 -0.06 -0.06 -0.04 2.02 1.97 1auxA1 GLN 317 HG2 0.12 0.18 0.10 -0.04 2.40 2.76 1auxA1 GLN 317 HG3 0.07 -0.08 -0.17 -0.04 2.39 2.17 1auxA1 GLN 317 HE21 0.15 0.01 -0.09 -0.04 6.97 6.99 1auxA1 GLN 317 HE22 0.08 -0.01 -0.18 -0.04 7.69 7.54 1auxA1 LYS 318 H 0.02 0.71 0.29 -0.55 8.42 8.88 1auxA1 LYS 318 HA -0.19 0.42 0.96 -0.75 4.32 4.75 1auxA1 LYS 318 HB2 -0.08 -0.09 -0.30 -0.04 1.87 1.35 1auxA1 LYS 318 HB3 -0.05 -0.01 0.01 -0.04 1.79 1.70 1auxA1 LYS 318 HG2 -0.25 0.11 -0.28 -0.04 1.46 0.99 1auxA1 LYS 318 HG3 -0.87 -0.04 -0.22 -0.04 1.46 0.28 1auxA1 LYS 318 HD2 -0.04 -0.12 -0.24 -0.04 1.69 1.25 1auxA1 LYS 318 HD3 -0.06 0.03 -0.12 -0.04 1.68 1.49 1auxA1 LYS 318 HE2 -0.13 0.22 -0.02 -0.04 2.99 3.01 1auxA1 LYS 318 HE3 -0.32 -0.08 -0.10 -0.04 2.99 2.45 1auxA1 ILE 319 H -0.12 0.59 0.15 -0.55 8.25 8.32 1auxA1 ILE 319 HA -0.03 0.24 0.96 -0.75 4.18 4.59 1auxA1 ILE 319 HB -0.02 -0.06 0.14 -0.04 1.89 1.91 1auxA1 ILE 319 HG12 0.01 0.05 -0.01 -0.04 1.49 1.50 1auxA1 ILE 319 HG13 0.01 -0.07 -0.31 -0.04 1.21 0.80 1auxA1 ILE 319 HG23 -0.01 -0.00 -0.14 -0.04 0.93 0.74 1auxA1 ILE 319 HD13 0.04 -0.00 -0.06 -0.04 0.88 0.81 1auxA1 GLY 320 H -0.05 0.66 0.21 -0.55 8.43 8.71 1auxA1 GLY 320 HA2 -0.03 0.06 0.37 -0.51 4.01 3.90 1auxA1 GLY 320 HA3 -0.04 -0.00 0.54 -0.51 4.01 4.00 1auxA1 GLN 321 H -0.05 0.13 0.19 -0.55 8.47 8.20 1auxA1 GLN 321 HA -0.13 0.22 0.75 -0.75 4.36 4.45 1auxA1 GLN 321 HB2 0.00 -0.01 0.10 -0.04 2.15 2.20 1auxA1 GLN 321 HB3 0.06 -0.02 0.18 -0.04 2.02 2.20 1auxA1 GLN 321 HG2 0.00 -0.02 -0.04 -0.04 2.40 2.30 1auxA1 GLN 321 HG3 0.03 -0.01 0.00 -0.04 2.39 2.38 1auxA1 GLN 321 HE21 -0.00 0.06 -0.16 -0.04 6.97 6.83 1auxA1 GLN 321 HE22 -0.01 -0.07 -0.22 -0.04 7.69 7.36 1auxA1 ASN 322 H -0.14 0.50 -0.31 -0.55 8.53 8.03 1auxA1 ASN 322 HA 0.03 0.12 0.84 -0.75 4.76 4.99 1auxA1 ASN 322 HB2 -0.02 -0.03 0.04 -0.04 2.88 2.82 1auxA1 ASN 322 HB3 -0.05 0.09 0.16 -0.04 2.79 2.95 1auxA1 ASN 322 HD21 -0.02 -0.02 -0.03 -0.04 7.03 6.91 1auxA1 ASN 322 HD22 -0.01 -0.00 -0.01 -0.04 7.74 7.68 1auxA1 TYR 323 H 0.22 0.20 0.20 -0.55 8.29 8.36 1auxA1 TYR 323 HA 0.01 0.46 1.08 -0.75 4.56 5.37 1auxA1 TYR 323 HB2 -0.01 -0.07 0.07 -0.04 3.06 3.01 1auxA1 TYR 323 HB3 0.01 -0.02 0.00 -0.04 2.98 2.93 1auxA1 TYR 323 HD2 0.02 -0.00 -0.07 -0.04 7.15 7.05 1auxA1 TYR 323 HE2 0.02 0.04 -0.08 -0.04 6.85 6.79 1auxA1 LYS 324 H 0.09 0.60 0.29 -0.55 8.42 8.84 1auxA1 LYS 324 HA -0.06 0.13 0.75 -0.75 4.32 4.39 1auxA1 LYS 324 HB2 0.05 -0.02 -0.03 -0.04 1.87 1.84 1auxA1 LYS 324 HB3 -0.21 0.00 -0.08 -0.04 1.79 1.46 1auxA1 LYS 324 HG2 -0.11 0.02 0.08 -0.04 1.46 1.42 1auxA1 LYS 324 HG3 -0.01 0.03 -0.28 -0.04 1.46 1.16 1auxA1 LYS 324 HD2 0.14 0.02 -0.09 -0.04 1.69 1.72 1auxA1 LYS 324 HD3 0.10 -0.04 -0.03 -0.04 1.68 1.66 1auxA1 LYS 324 HE2 0.08 -0.02 -0.01 -0.04 2.99 3.00 1auxA1 LYS 324 HE3 -0.17 -0.00 -0.01 -0.04 2.99 2.76 1auxA1 ALA 325 H -0.18 0.32 0.18 -0.55 8.40 8.18 1auxA1 ALA 325 HA -0.06 0.26 1.05 -0.75 4.34 4.85 1auxA1 ALA 325 HB3 -0.06 0.03 -0.10 -0.04 1.41 1.24 1auxA1 TYR 326 H 0.10 0.50 0.31 -0.55 8.29 8.64 1auxA1 TYR 326 HA 0.01 0.14 0.93 -0.75 4.56 4.89 1auxA1 TYR 326 HB2 0.02 0.01 -0.03 -0.04 3.06 3.02 1auxA1 TYR 326 HB3 0.02 0.03 -0.20 -0.04 2.98 2.79 1auxA1 TYR 326 HD2 0.03 0.05 -0.28 -0.04 7.15 6.91 1auxA1 TYR 326 HE2 0.05 -0.02 -0.05 -0.04 6.85 6.78 1auxA1 MET 327 H 0.15 0.70 0.20 -0.55 8.47 8.98 1auxA1 MET 327 HA 0.09 0.31 1.19 -0.75 4.52 5.36 1auxA1 MET 327 HB2 -0.07 -0.07 -0.06 -0.04 2.15 1.91 1auxA1 MET 327 HB3 -0.04 0.01 0.15 -0.04 2.03 2.12 1auxA1 MET 327 HG2 0.01 0.06 -0.13 -0.04 2.63 2.53 1auxA1 MET 327 HG3 -0.10 0.02 0.01 -0.04 2.56 2.45 1auxA1 MET 327 HE3 -0.84 -0.01 -0.09 -0.04 2.10 1.12 1auxA1 ARG 328 H 0.12 0.56 0.31 -0.55 8.46 8.89 1auxA1 ARG 328 HA 0.05 0.19 1.06 -0.75 4.34 4.89 1auxA1 ARG 328 HB2 0.04 -0.01 -0.09 -0.04 1.90 1.80 1auxA1 ARG 328 HB3 0.08 -0.02 0.05 -0.04 1.80 1.87 1auxA1 ARG 328 HG2 0.05 -0.05 -0.18 -0.04 1.67 1.45 1auxA1 ARG 328 HG3 0.03 0.08 -0.04 -0.04 1.67 1.70 1auxA1 ARG 328 HD2 0.03 0.00 -0.08 -0.04 3.22 3.13 1auxA1 ARG 328 HD3 0.01 0.00 -0.09 -0.04 3.22 3.10 1auxA1 THR 329 H 0.05 0.40 0.35 -0.55 8.28 8.53 1auxA1 THR 329 HA 0.09 0.14 0.30 -0.75 4.39 4.17 1auxA1 THR 329 HB 0.10 0.02 -0.14 -0.04 4.32 4.25 1auxA1 THR 329 HG23 0.05 0.01 0.02 -0.04 1.22 1.25 1auxA1 LEU 344 HA 0.04 0.11 0.42 -0.75 4.35 4.16 1auxA1 LEU 344 HB2 -0.05 0.00 0.11 -0.04 1.64 1.67 1auxA1 LEU 344 HB3 -0.08 -0.12 0.08 -0.04 1.64 1.48 1auxA1 LEU 344 HG -0.02 0.01 -0.05 -0.04 1.64 1.53 1auxA1 LEU 344 HD13 -0.14 -0.04 -0.02 -0.04 0.93 0.69 1auxA1 LEU 344 HD23 -0.06 0.03 -0.26 -0.04 0.89 0.56 1auxA1 GLU 345 H 0.06 0.57 0.32 -0.55 8.60 9.01 1auxA1 GLU 345 HA 0.08 0.09 0.86 -0.75 4.29 4.57 1auxA1 GLU 345 HB2 0.02 0.02 0.08 -0.04 2.09 2.17 1auxA1 GLU 345 HB3 0.01 -0.06 0.07 -0.04 1.99 1.97 1auxA1 GLU 345 HG2 -0.00 -0.03 -0.02 -0.04 2.34 2.25 1auxA1 GLU 345 HG3 0.01 0.12 -0.11 -0.04 2.34 2.32 1auxA1 GLN 346 H 0.13 0.14 0.25 -0.55 8.47 8.45 1auxA1 GLN 346 HA -0.13 0.08 0.74 -0.75 4.36 4.30 1auxA1 GLN 346 HB2 -0.01 -0.10 0.19 -0.04 2.15 2.19 1auxA1 GLN 346 HB3 0.04 -0.04 0.24 -0.04 2.02 2.22 1auxA1 GLN 346 HG2 -0.10 0.02 -0.19 -0.04 2.40 2.08 1auxA1 GLN 346 HG3 -0.41 0.23 0.18 -0.04 2.39 2.35 1auxA1 GLN 346 HE21 -0.15 -0.02 0.05 -0.04 6.97 6.81 1auxA1 GLN 346 HE22 -0.20 0.00 0.10 -0.04 7.69 7.54 1auxA1 ILE 347 H -0.09 0.34 0.19 -0.55 8.25 8.14 1auxA1 ILE 347 HA -0.03 0.17 0.84 -0.75 4.18 4.41 1auxA1 ILE 347 HB -0.01 -0.06 0.10 -0.04 1.89 1.88 1auxA1 ILE 347 HG12 -0.01 -0.05 -0.30 -0.04 1.49 1.08 1auxA1 ILE 347 HG13 0.05 0.05 -0.34 -0.04 1.21 0.93 1auxA1 ILE 347 HG23 -0.06 0.05 -0.16 -0.04 0.93 0.72 1auxA1 ILE 347 HD13 0.06 -0.01 -0.13 -0.04 0.88 0.76 1auxA1 ALA 348 H -0.02 0.10 0.12 -0.55 8.40 8.05 1auxA1 ALA 348 HA -0.03 0.13 0.75 -0.75 4.34 4.44 1auxA1 ALA 348 HB3 -0.04 0.02 0.10 -0.04 1.41 1.45 1auxA1 MET 349 H -0.02 0.12 0.17 -0.55 8.47 8.19 1auxA1 MET 349 HA 0.16 0.04 0.53 -0.75 4.52 4.50 1auxA1 MET 349 HB2 -0.05 0.01 0.08 -0.04 2.15 2.15 1auxA1 MET 349 HB3 -0.07 0.04 -0.05 -0.04 2.03 1.91 1auxA1 MET 349 HG2 0.01 -0.01 -0.07 -0.04 2.63 2.52 1auxA1 MET 349 HG3 0.01 0.07 -0.12 -0.04 2.56 2.49 1auxA1 MET 349 HE3 -0.03 0.01 -0.12 -0.04 2.10 1.93 1auxA1 SER 350 H -0.05 0.09 0.21 -0.55 8.46 8.16 1auxA1 SER 350 HA -0.18 0.29 0.82 -0.75 4.49 4.66 1auxA1 SER 350 HB2 -0.33 -0.03 0.16 -0.04 3.95 3.71 1auxA1 SER 350 HB3 -0.42 0.19 -0.05 -0.04 3.93 3.62 1auxA1 ASP 351 H -0.17 0.25 0.16 -0.55 8.40 8.09 1auxA1 ASP 351 HA -0.14 0.13 0.45 -0.75 4.63 4.32 1auxA1 ASP 351 HB2 -0.11 -0.00 0.15 -0.04 2.71 2.71 1auxA1 ASP 351 HB3 -0.09 0.08 0.06 -0.04 2.70 2.71 1auxA1 ARG 352 H -0.27 0.04 -0.14 -0.55 8.46 7.54 1auxA1 ARG 352 HA -0.22 0.19 0.33 -0.75 4.34 3.88 1auxA1 ARG 352 HB2 -0.24 0.04 0.10 -0.04 1.90 1.76 1auxA1 ARG 352 HB3 -0.52 -0.10 0.09 -0.04 1.80 1.22 1auxA1 ARG 352 HG2 -0.80 -0.03 -0.17 -0.04 1.67 0.62 1auxA1 ARG 352 HG3 -0.16 0.14 0.06 -0.04 1.67 1.67 1auxA1 ARG 352 HD2 0.01 0.14 0.03 -0.04 3.22 3.36 1auxA1 ARG 352 HD3 -0.17 -0.07 0.01 -0.04 3.22 2.95 1auxA1 TYR 353 H -0.45 -0.01 -0.22 -0.55 8.29 7.06 1auxA1 TYR 353 HA -1.03 0.10 0.35 -0.75 4.56 3.23 1auxA1 TYR 353 HB2 -0.25 -0.25 0.21 -0.04 3.06 2.73 1auxA1 TYR 353 HB3 -0.15 0.06 -0.02 -0.04 2.98 2.82 1auxA1 TYR 353 HD2 -0.78 0.01 -0.01 -0.04 7.15 6.34 1auxA1 TYR 353 HE2 -0.11 0.07 -0.07 -0.04 6.85 6.69 1auxA1 LYS 354 H -0.11 0.48 -0.18 -0.55 8.42 8.06 1auxA1 LYS 354 HA 0.03 0.02 0.33 -0.75 4.32 3.95 1auxA1 LYS 354 HB2 -0.22 0.01 0.07 -0.04 1.87 1.70 1auxA1 LYS 354 HB3 -0.14 0.11 0.10 -0.04 1.79 1.82 1auxA1 LYS 354 HG2 -0.14 0.00 -0.10 -0.04 1.46 1.18 1auxA1 LYS 354 HG3 -0.78 -0.01 -0.00 -0.04 1.46 0.62 1auxA1 LYS 354 HD2 -0.36 -0.03 -0.07 -0.04 1.69 1.19 1auxA1 LYS 354 HD3 -0.19 0.00 -0.05 -0.04 1.68 1.40 1auxA1 LYS 354 HE2 -0.85 0.02 -0.05 -0.04 2.99 2.07 1auxA1 LYS 354 HE3 -0.22 -0.00 -0.04 -0.04 2.99 2.68 1auxA1 LEU 355 H -0.08 0.41 -0.38 -0.55 8.37 7.77 1auxA1 LEU 355 HA 0.10 -0.00 0.36 -0.75 4.35 4.05 1auxA1 LEU 355 HB2 0.03 -0.01 0.10 -0.04 1.64 1.71 1auxA1 LEU 355 HB3 0.04 0.22 0.21 -0.04 1.64 2.07 1auxA1 LEU 355 HG 0.34 0.01 -0.27 -0.04 1.64 1.68 1auxA1 LEU 355 HD13 0.09 -0.03 0.00 -0.04 0.93 0.95 1auxA1 LEU 355 HD23 0.17 0.02 -0.01 -0.04 0.89 1.02 1auxA1 TRP 356 H 0.15 0.39 -0.15 -0.55 7.97 7.80 1auxA1 TRP 356 HA 0.34 0.03 0.29 -0.75 4.62 4.53 1auxA1 TRP 356 HB2 0.11 0.18 0.20 -0.04 3.23 3.68 1auxA1 TRP 356 HB3 0.05 -0.08 -0.03 -0.04 3.23 3.12 1auxA1 TRP 356 HD1 0.24 -0.05 0.00 -0.04 7.22 7.37 1auxA1 TRP 356 HE1 0.06 0.33 0.06 -0.04 10.20 10.62 1auxA1 TRP 356 HE3 -0.02 -0.01 -0.05 -0.04 7.59 7.48 1auxA1 TRP 356 HZ2 0.04 0.06 -0.10 -0.04 7.44 7.39 1auxA1 TRP 356 HZ3 0.04 -0.06 -0.11 -0.04 7.13 6.96 1auxA1 TRP 356 HH2 0.17 -0.03 -0.12 -0.04 7.19 7.17 1auxA1 VAL 357 H 0.33 0.44 -0.15 -0.55 8.24 8.31 1auxA1 VAL 357 HA 0.23 0.02 0.40 -0.75 4.13 4.03 1auxA1 VAL 357 HB 0.23 -0.03 -0.02 -0.04 2.12 2.26 1auxA1 VAL 357 HG13 0.35 0.02 -0.12 -0.04 0.97 1.18 1auxA1 VAL 357 HG23 0.13 -0.02 -0.26 -0.04 0.95 0.76 1auxA1 ASP 358 H 0.22 0.60 -0.12 -0.55 8.40 8.55 1auxA1 ASP 358 HA 0.15 0.04 0.30 -0.75 4.63 4.37 1auxA1 ASP 358 HB2 0.13 0.09 0.14 -0.04 2.71 3.04 1auxA1 ASP 358 HB3 0.11 -0.03 -0.06 -0.04 2.70 2.68 1auxA1 THR 359 H 0.16 0.60 -0.18 -0.55 8.28 8.31 1auxA1 THR 359 HA 0.01 -0.01 0.32 -0.75 4.39 3.96 1auxA1 THR 359 HB 0.21 0.21 0.14 -0.04 4.32 4.84 1auxA1 THR 359 HG23 -0.27 -0.03 -0.15 -0.04 1.22 0.72 1auxA1 CYS 360 H 0.17 0.48 -0.19 -0.55 8.50 8.41 1auxA1 CYS 360 HA 0.01 -0.01 0.37 -0.75 4.58 4.19 1auxA1 CYS 360 HB2 0.15 0.10 0.06 -0.04 2.97 3.23 1auxA1 CYS 360 HB3 0.12 -0.09 -0.00 -0.04 2.97 2.95 1auxA1 SER 361 H 0.09 0.53 -0.39 -0.55 8.46 8.15 1auxA1 SER 361 HA 0.07 -0.02 0.38 -0.75 4.49 4.17 1auxA1 SER 361 HB2 0.04 0.01 0.13 -0.04 3.95 4.09 1auxA1 SER 361 HB3 0.06 0.03 0.04 -0.04 3.93 4.02 1auxA1 GLU 362 H 0.02 0.40 -0.56 -0.55 8.60 7.90 1auxA1 GLU 362 HA 0.03 0.12 0.76 -0.75 4.29 4.44 1auxA1 GLU 362 HB2 -0.03 0.12 0.04 -0.04 2.09 2.18 1auxA1 GLU 362 HB3 -0.01 -0.09 0.07 -0.04 1.99 1.92 1auxA1 GLU 362 HG2 0.02 -0.05 -0.08 -0.04 2.34 2.19 1auxA1 GLU 362 HG3 0.03 0.31 -0.05 -0.04 2.34 2.59 1auxA1 ILE 363 H -0.04 0.40 -0.19 -0.55 8.25 7.87 1auxA1 ILE 363 HA -0.19 0.06 0.40 -0.75 4.18 3.70 1auxA1 ILE 363 HB -0.69 -0.09 0.12 -0.04 1.89 1.19 1auxA1 ILE 363 HG12 -0.02 0.23 0.01 -0.04 1.49 1.66 1auxA1 ILE 363 HG13 -0.34 -0.05 -0.32 -0.04 1.21 0.46 1auxA1 ILE 363 HG23 -0.20 0.05 0.04 -0.04 0.93 0.77 1auxA1 ILE 363 HD13 -0.34 -0.02 -0.01 -0.04 0.88 0.47 1auxA1 PHE 364 H -0.37 0.14 0.14 -0.55 8.34 7.70 1auxA1 PHE 364 HA 0.18 0.02 0.28 -0.75 4.62 4.35 1auxA1 PHE 364 HB2 0.20 0.09 -0.16 -0.04 3.15 3.24 1auxA1 PHE 364 HB3 0.18 -0.04 0.05 -0.04 3.06 3.21 1auxA1 PHE 364 HD2 0.22 0.01 -0.05 -0.04 7.28 7.41 1auxA1 PHE 364 HE2 -0.35 0.00 -0.08 -0.04 7.38 6.92 1auxA1 PHE 364 HZ -0.57 0.08 -0.15 -0.04 7.32 6.65 1auxA1 GLY 365 H 0.11 0.10 -0.34 -0.55 8.43 7.76 1auxA1 GLY 365 HA2 0.08 -0.01 0.26 -0.51 4.01 3.83 1auxA1 GLY 365 HA3 0.13 0.02 0.51 -0.51 4.01 4.16 1auxA1 GLY 366 H 0.11 0.57 -0.64 -0.55 8.43 7.93 1auxA1 GLY 366 HA2 0.06 0.25 0.47 -0.51 4.01 4.28 1auxA1 GLY 366 HA3 0.07 0.12 0.88 -0.51 4.01 4.56 1auxA1 LEU 367 H 0.06 0.77 0.23 -0.55 8.37 8.89 1auxA1 LEU 367 HA 0.08 0.01 0.99 -0.75 4.35 4.67 1auxA1 LEU 367 HB2 0.07 0.03 0.04 -0.04 1.64 1.74 1auxA1 LEU 367 HB3 0.04 -0.03 -0.03 -0.04 1.64 1.58 1auxA1 LEU 367 HG 0.15 0.09 -0.26 -0.04 1.64 1.59 1auxA1 LEU 367 HD13 0.26 -0.00 -0.13 -0.04 0.93 1.02 1auxA1 LEU 367 HD23 0.29 -0.00 -0.18 -0.04 0.89 0.95 1auxA1 ASP 368 H 0.03 0.06 0.17 -0.55 8.40 8.11 1auxA1 ASP 368 HA 0.01 0.13 0.47 -0.75 4.63 4.48 1auxA1 ASP 368 HB2 0.03 -0.09 0.16 -0.04 2.71 2.76 1auxA1 ASP 368 HB3 0.02 0.00 0.07 -0.04 2.70 2.76 1auxA1 ILE 369 H -0.00 0.06 -0.11 -0.55 8.25 7.65 1auxA1 ILE 369 HA -0.01 0.29 0.98 -0.75 4.18 4.70 1auxA1 ILE 369 HB -0.02 -0.16 0.04 -0.04 1.89 1.70 1auxA1 ILE 369 HG12 -0.00 0.04 -0.03 -0.04 1.49 1.45 1auxA1 ILE 369 HG13 -0.00 -0.13 -0.43 -0.04 1.21 0.61 1auxA1 ILE 369 HG23 0.01 0.04 -0.15 -0.04 0.93 0.78 1auxA1 ILE 369 HD13 -0.02 0.01 -0.07 -0.04 0.88 0.75 1auxA1 CYS 370 H 0.01 0.61 0.30 -0.55 8.50 8.87 1auxA1 CYS 370 HA 0.03 0.25 0.54 -0.75 4.58 4.65 1auxA1 CYS 370 HB2 0.10 0.04 0.16 -0.04 2.97 3.24 1auxA1 CYS 370 HB3 0.05 -0.02 -0.30 -0.04 2.97 2.66 1auxA1 ALA 371 H 0.11 0.41 0.37 -0.55 8.40 8.74 1auxA1 ALA 371 HA 0.10 0.33 0.90 -0.75 4.34 4.91 1auxA1 ALA 371 HB3 0.09 -0.02 -0.14 -0.04 1.41 1.29 1auxA1 VAL 372 H 0.12 0.64 0.33 -0.55 8.24 8.77 1auxA1 VAL 372 HA 0.09 0.29 1.15 -0.75 4.13 4.91 1auxA1 VAL 372 HB 0.20 -0.10 0.14 -0.04 2.12 2.32 1auxA1 VAL 372 HG13 -0.08 0.00 -0.17 -0.04 0.97 0.69 1auxA1 VAL 372 HG23 0.17 0.02 -0.22 -0.04 0.95 0.89 1auxA1 GLU 373 H 0.05 0.60 0.32 -0.55 8.60 9.02 1auxA1 GLU 373 HA 0.07 0.31 1.12 -0.75 4.29 5.03 1auxA1 GLU 373 HB2 0.06 -0.08 0.17 -0.04 2.09 2.20 1auxA1 GLU 373 HB3 0.05 0.03 0.05 -0.04 1.99 2.08 1auxA1 GLU 373 HG2 0.07 0.05 -0.01 -0.04 2.34 2.42 1auxA1 GLU 373 HG3 0.08 -0.05 -0.17 -0.04 2.34 2.16 1auxA1 ALA 374 H 0.07 0.62 0.37 -0.55 8.40 8.91 1auxA1 ALA 374 HA -0.07 0.16 1.05 -0.75 4.34 4.73 1auxA1 ALA 374 HB3 -0.07 -0.01 -0.11 -0.04 1.41 1.18 1auxA1 LEU 375 H 0.00 0.72 0.35 -0.55 8.37 8.89 1auxA1 LEU 375 HA 0.03 0.14 1.13 -0.75 4.35 4.89 1auxA1 LEU 375 HB2 -0.03 0.02 0.15 -0.04 1.64 1.74 1auxA1 LEU 375 HB3 -0.06 0.00 -0.03 -0.04 1.64 1.50 1auxA1 LEU 375 HG -0.01 -0.05 -0.15 -0.04 1.64 1.39 1auxA1 LEU 375 HD13 -0.10 0.01 -0.06 -0.04 0.93 0.74 1auxA1 LEU 375 HD23 0.00 0.01 -0.06 -0.04 0.89 0.80 1auxA1 HIS 376 H -0.10 0.74 0.34 -0.55 8.41 8.84 1auxA1 HIS 376 HA -0.12 0.21 0.94 -0.75 4.63 4.91 1auxA1 HIS 376 HB2 -0.47 -0.04 -0.05 -0.04 3.26 2.66 1auxA1 HIS 376 HB3 -1.68 -0.05 0.10 -0.04 3.20 1.53 1auxA1 HIS 376 HD2 -0.32 -0.14 -0.22 -0.04 6.97 6.24 1auxA1 HIS 376 HE1 0.03 0.08 -0.12 -0.04 7.75 7.71 1auxA1 GLY 377 H -0.24 0.60 0.17 -0.55 8.43 8.41 1auxA1 GLY 377 HA2 -0.15 0.03 0.51 -0.51 4.01 3.89 1auxA1 GLY 377 HA3 -0.12 0.03 0.28 -0.51 4.01 3.69 1auxA1 LYS 378 H -0.07 0.74 0.37 -0.55 8.42 8.91 1auxA1 LYS 378 HA 0.02 0.07 0.45 -0.75 4.32 4.11 1auxA1 LYS 378 HB2 -0.01 0.01 0.14 -0.04 1.87 1.97 1auxA1 LYS 378 HB3 0.02 0.02 0.08 -0.04 1.79 1.87 1auxA1 LYS 378 HG2 0.04 0.01 0.02 -0.04 1.46 1.49 1auxA1 LYS 378 HG3 0.00 -0.02 -0.21 -0.04 1.46 1.19 1auxA1 LYS 378 HD2 0.02 -0.03 -0.08 -0.04 1.69 1.56 1auxA1 LYS 378 HD3 0.03 -0.01 -0.02 -0.04 1.68 1.64 1auxA1 LYS 378 HE2 0.05 -0.00 -0.04 -0.04 2.99 2.96 1auxA1 LYS 378 HE3 0.04 0.17 -0.31 -0.04 2.99 2.84 1auxA1 ASP 379 H -0.07 0.03 -0.34 -0.55 8.40 7.47 1auxA1 ASP 379 HA -0.02 0.12 0.31 -0.75 4.63 4.29 1auxA1 ASP 379 HB2 -0.02 0.05 0.12 -0.04 2.71 2.82 1auxA1 ASP 379 HB3 -0.02 -0.02 0.07 -0.04 2.70 2.69 1auxA1 GLY 380 H -0.21 0.52 -0.71 -0.55 8.43 7.49 1auxA1 GLY 380 HA2 -0.19 0.02 0.21 -0.51 4.01 3.54 1auxA1 GLY 380 HA3 0.01 0.05 0.32 -0.51 4.01 3.88 1auxA1 ARG 381 H -0.22 -0.02 -0.32 -0.55 8.46 7.35 1auxA1 ARG 381 HA -0.13 0.17 0.78 -0.75 4.34 4.42 1auxA1 ARG 381 HB2 -0.08 0.04 -0.09 -0.04 1.90 1.74 1auxA1 ARG 381 HB3 -0.11 -0.09 -0.03 -0.04 1.80 1.53 1auxA1 ARG 381 HG2 -0.42 0.16 -0.01 -0.04 1.67 1.36 1auxA1 ARG 381 HG3 -0.13 0.02 0.05 -0.04 1.67 1.56 1auxA1 ARG 381 HD2 -0.03 0.00 -0.02 -0.04 3.22 3.13 1auxA1 ARG 381 HD3 -0.02 -0.00 -0.03 -0.04 3.22 3.13 1auxA1 ASP 382 H -0.17 0.19 0.15 -0.55 8.40 8.03 1auxA1 ASP 382 HA -0.09 0.21 0.96 -0.75 4.63 4.96 1auxA1 ASP 382 HB2 0.09 0.04 0.06 -0.04 2.71 2.86 1auxA1 ASP 382 HB3 0.08 -0.03 -0.06 -0.04 2.70 2.65 1auxA1 HIS 383 H -0.04 0.33 0.18 -0.55 8.41 8.34 1auxA1 HIS 383 HA -0.20 0.41 0.74 -0.75 4.63 4.82 1auxA1 HIS 383 HB2 -0.12 -0.10 0.11 -0.04 3.26 3.10 1auxA1 HIS 383 HB3 -0.12 -0.03 0.01 -0.04 3.20 3.02 1auxA1 HIS 383 HD2 -0.09 -0.02 -0.09 -0.04 6.97 6.73 1auxA1 HIS 383 HE1 -0.14 -0.10 -0.15 -0.04 7.75 7.31 1auxA1 ILE 384 H -0.38 0.79 0.39 -0.55 8.25 8.50 1auxA1 ILE 384 HA -0.31 0.06 0.79 -0.75 4.18 3.97 1auxA1 ILE 384 HB -0.72 -0.03 -0.03 -0.04 1.89 1.07 1auxA1 ILE 384 HG12 -1.07 -0.02 -0.13 -0.04 1.49 0.23 1auxA1 ILE 384 HG13 -1.14 -0.01 -0.18 -0.04 1.21 -0.17 1auxA1 ILE 384 HG23 -0.42 0.01 -0.17 -0.04 0.93 0.32 1auxA1 ILE 384 HD13 -2.20 -0.00 -0.21 -0.04 0.88 -1.57 1auxA1 ILE 385 H -0.06 0.60 0.43 -0.55 8.25 8.67 1auxA1 ILE 385 HA 0.11 0.19 1.02 -0.75 4.18 4.75 1auxA1 ILE 385 HB 0.04 -0.02 0.02 -0.04 1.89 1.89 1auxA1 ILE 385 HG12 0.02 0.06 -0.07 -0.04 1.49 1.46 1auxA1 ILE 385 HG13 0.06 0.02 -0.11 -0.04 1.21 1.14 1auxA1 ILE 385 HG23 -0.01 0.01 -0.10 -0.04 0.93 0.78 1auxA1 ILE 385 HD13 0.04 -0.02 -0.10 -0.04 0.88 0.76 1auxA1 GLU 386 H 0.02 0.33 0.30 -0.55 8.60 8.71 1auxA1 GLU 386 HA 0.14 0.11 0.34 -0.75 4.29 4.12 1auxA1 GLU 386 HB2 0.19 0.01 0.17 -0.04 2.09 2.42 1auxA1 GLU 386 HB3 0.16 0.13 -0.37 -0.04 1.99 1.87 1auxA1 GLU 386 HG2 0.11 -0.10 -0.17 -0.04 2.34 2.14 1auxA1 GLU 386 HG3 0.15 0.02 -0.51 -0.04 2.34 1.97 1auxA1 VAL 387 H 0.15 0.27 0.18 -0.55 8.24 8.29 1auxA1 VAL 387 HA 0.14 0.36 1.10 -0.75 4.13 4.98 1auxA1 VAL 387 HB 0.10 -0.03 -0.03 -0.04 2.12 2.12 1auxA1 VAL 387 HG13 0.10 -0.01 -0.00 -0.04 0.97 1.02 1auxA1 VAL 387 HG23 0.22 0.04 -0.07 -0.04 0.95 1.10 1auxA1 VAL 388 H 0.19 0.53 0.34 -0.55 8.24 8.75 1auxA1 VAL 388 HA 0.42 0.14 0.92 -0.75 4.13 4.86 1auxA1 VAL 388 HB 0.15 -0.01 -0.02 -0.04 2.12 2.20 1auxA1 VAL 388 HG13 0.19 -0.01 -0.15 -0.04 0.97 0.96 1auxA1 VAL 388 HG23 0.11 0.03 -0.02 -0.04 0.95 1.03 1auxA1 GLY 389 H -0.12 0.06 0.07 -0.55 8.43 7.89 1auxA1 GLY 389 HA2 -0.27 0.31 0.71 -0.51 4.01 4.24 1auxA1 GLY 389 HA3 -0.71 -0.05 0.40 -0.51 4.01 3.14 1auxA1 SER 390 H -0.19 0.10 0.17 -0.55 8.46 7.99 1auxA1 SER 390 HA -0.05 0.12 0.33 -0.75 4.49 4.13 1auxA1 SER 390 HB2 -0.07 0.20 0.15 -0.04 3.95 4.19 1auxA1 SER 390 HB3 -0.06 -0.13 0.15 -0.04 3.93 3.85 1auxA1 SER 391 H -0.09 -0.07 -0.62 -0.55 8.46 7.14 1auxA1 SER 391 HA -0.10 0.27 0.38 -0.75 4.49 4.28 1auxA1 SER 391 HB2 -0.52 -0.01 -0.16 -0.04 3.95 3.21 1auxA1 SER 391 HB3 -0.17 -0.00 -0.44 -0.04 3.93 3.28 1auxA1 MET 392 H -0.02 0.41 -0.47 -0.55 8.47 7.85 1auxA1 MET 392 HA 0.05 -0.05 0.23 -0.75 4.52 4.00 1auxA1 MET 392 HB2 0.06 -0.04 -0.12 -0.04 2.15 2.00 1auxA1 MET 392 HB3 0.04 0.13 -0.13 -0.04 2.03 2.03 1auxA1 MET 392 HG2 0.02 0.05 -0.19 -0.04 2.63 2.47 1auxA1 MET 392 HG3 0.04 -0.02 -0.28 -0.04 2.56 2.26 1auxA1 MET 392 HE3 0.06 -0.02 -0.18 -0.04 2.10 1.92 1auxA1 PRO 393 HA 0.02 0.05 0.45 -0.51 4.44 4.45 1auxA1 PRO 393 HB2 -0.00 0.03 -0.10 -0.04 2.28 2.18 1auxA1 PRO 393 HB3 0.01 0.01 0.08 -0.04 2.02 2.09 1auxA1 PRO 393 HG2 0.03 -0.02 -0.01 -0.04 2.03 2.00 1auxA1 PRO 393 HG3 0.05 -0.02 0.02 -0.04 2.03 2.03 1auxA1 PRO 393 HD2 0.07 -0.01 0.12 -0.04 3.68 3.82 1auxA1 PRO 393 HD3 0.06 0.14 0.13 -0.04 3.65 3.95 1auxA1 LEU 394 H 0.02 0.11 0.11 -0.55 8.37 8.06 1auxA1 LEU 394 HA 0.02 0.08 0.58 -0.75 4.35 4.27 1auxA1 LEU 394 HB2 -0.00 -0.06 0.12 -0.04 1.64 1.66 1auxA1 LEU 394 HB3 -0.00 0.03 -0.02 -0.04 1.64 1.61 1auxA1 LEU 394 HG 0.08 0.07 -0.02 -0.04 1.64 1.73 1auxA1 LEU 394 HD13 0.03 -0.00 -0.07 -0.04 0.93 0.85 1auxA1 LEU 394 HD23 0.06 0.01 -0.11 -0.04 0.89 0.81 1auxA1 ILE 395 H -0.05 0.15 0.03 -0.55 8.25 7.83 1auxA1 ILE 395 HA -0.12 0.26 0.87 -0.75 4.18 4.43 1auxA1 ILE 395 HB -0.21 -0.11 0.05 -0.04 1.89 1.58 1auxA1 ILE 395 HG12 -0.14 0.03 -0.10 -0.04 1.49 1.24 1auxA1 ILE 395 HG13 -0.75 -0.02 -0.41 -0.04 1.21 -0.02 1auxA1 ILE 395 HG23 -0.05 0.06 -0.31 -0.04 0.93 0.59 1auxA1 ILE 395 HD13 -0.07 -0.00 -0.15 -0.04 0.88 0.62 1auxA1 GLY 396 H -0.28 0.12 0.04 -0.55 8.43 7.77 1auxA1 GLY 396 HA2 -0.34 0.13 0.30 -0.51 4.01 3.58 1auxA1 GLY 396 HA3 -0.65 0.04 0.38 -0.51 4.01 3.28 1auxA1 ASP 397 H -0.05 0.12 0.17 -0.55 8.40 8.09 1auxA1 ASP 397 HA -0.09 0.13 0.49 -0.75 4.63 4.41 1auxA1 ASP 397 HB2 -0.47 0.01 0.10 -0.04 2.71 2.31 1auxA1 ASP 397 HB3 -0.14 0.06 0.14 -0.04 2.70 2.71 1auxA1 HIS 398 H -0.05 0.07 0.00 -0.55 8.41 7.89 1auxA1 HIS 398 HA 0.04 0.03 0.33 -0.75 4.63 4.27 1auxA1 HIS 398 HB2 0.18 0.08 0.15 -0.04 3.26 3.63 1auxA1 HIS 398 HB3 0.06 -0.03 0.11 -0.04 3.20 3.30 1auxA1 HIS 398 HD2 0.10 0.02 0.07 -0.04 6.97 7.12 1auxA1 HIS 398 HE1 0.02 0.04 0.00 -0.04 7.75 7.77 1auxA1 GLN 399 H 0.02 0.69 0.15 -0.55 8.47 8.78 1auxA1 GLN 399 HA -0.00 0.16 0.24 -0.75 4.36 4.00 1auxA1 GLN 399 HB2 -0.01 -0.09 0.17 -0.04 2.15 2.18 1auxA1 GLN 399 HB3 -0.04 -0.00 -0.09 -0.04 2.02 1.85 1auxA1 GLN 399 HG2 -0.04 0.21 -0.32 -0.04 2.40 2.22 1auxA1 GLN 399 HG3 -0.03 -0.03 -0.02 -0.04 2.39 2.27 1auxA1 GLN 399 HE21 -0.07 0.33 -0.15 -0.04 6.97 7.04 1auxA1 GLN 399 HE22 -0.09 0.24 -0.36 -0.04 7.69 7.44 1auxA1 ASP 400 H -0.00 0.19 0.11 -0.55 8.40 8.15 1auxA1 ASP 400 HA -0.18 0.10 0.39 -0.75 4.63 4.19 1auxA1 ASP 400 HB2 0.03 -0.02 0.14 -0.04 2.71 2.82 1auxA1 ASP 400 HB3 0.05 0.06 -0.02 -0.04 2.70 2.75 1auxA1 GLU 401 H 0.04 0.04 -0.40 -0.55 8.60 7.73 1auxA1 GLU 401 HA 0.01 0.08 0.24 -0.75 4.29 3.86 1auxA1 GLU 401 HB2 0.10 -0.03 0.01 -0.04 2.09 2.12 1auxA1 GLU 401 HB3 0.09 0.11 -0.05 -0.04 1.99 2.10 1auxA1 GLU 401 HG2 -0.02 0.03 -0.15 -0.04 2.34 2.16 1auxA1 GLU 401 HG3 -0.01 0.01 0.00 -0.04 2.34 2.31 1auxA1 ASP 402 H 0.03 0.40 -0.30 -0.55 8.40 7.98 1auxA1 ASP 402 HA 0.01 0.02 0.38 -0.75 4.63 4.29 1auxA1 ASP 402 HB2 0.02 0.15 0.11 -0.04 2.71 2.96 1auxA1 ASP 402 HB3 0.04 -0.03 -0.02 -0.04 2.70 2.66 1auxA1 LYS 403 H -0.12 0.42 -0.26 -0.55 8.42 7.91 1auxA1 LYS 403 HA 0.03 0.02 0.38 -0.75 4.32 4.00 1auxA1 LYS 403 HB2 -0.58 0.14 0.16 -0.04 1.87 1.56 1auxA1 LYS 403 HB3 -0.99 -0.05 -0.01 -0.04 1.79 0.70 1auxA1 LYS 403 HG2 -0.68 -0.03 -0.02 -0.04 1.46 0.68 1auxA1 LYS 403 HG3 -0.26 0.08 -0.01 -0.04 1.46 1.23 1auxA1 LYS 403 HD2 -0.72 -0.04 -0.06 -0.04 1.69 0.84 1auxA1 LYS 403 HD3 -0.93 -0.05 -0.08 -0.04 1.68 0.59 1auxA1 LYS 403 HE2 -0.24 -0.01 -0.09 -0.04 2.99 2.61 1auxA1 LYS 403 HE3 -0.18 0.09 -0.22 -0.04 2.99 2.64 1auxA1 GLN 404 H -0.10 0.45 -0.29 -0.55 8.47 7.98 1auxA1 GLN 404 HA -0.07 0.09 0.51 -0.75 4.36 4.13 1auxA1 GLN 404 HB2 -0.03 0.13 0.16 -0.04 2.15 2.37 1auxA1 GLN 404 HB3 -0.02 -0.03 -0.01 -0.04 2.02 1.92 1auxA1 GLN 404 HG2 0.02 -0.00 -0.00 -0.04 2.40 2.37 1auxA1 GLN 404 HG3 0.03 0.03 0.01 -0.04 2.39 2.42 1auxA1 GLN 404 HE21 0.13 -0.15 -0.09 -0.04 6.97 6.82 1auxA1 GLN 404 HE22 0.15 -0.00 -0.07 -0.04 7.69 7.73 1auxA1 LEU 405 H -0.03 0.42 -0.10 -0.55 8.37 8.12 1auxA1 LEU 405 HA -0.02 0.01 0.34 -0.75 4.35 3.93 1auxA1 LEU 405 HB2 -0.00 0.14 0.20 -0.04 1.64 1.93 1auxA1 LEU 405 HB3 -0.01 -0.00 -0.01 -0.04 1.64 1.57 1auxA1 LEU 405 HG -0.02 0.10 0.05 -0.04 1.64 1.73 1auxA1 LEU 405 HD13 -0.01 -0.02 -0.05 -0.04 0.93 0.81 1auxA1 LEU 405 HD23 -0.02 -0.01 0.01 -0.04 0.89 0.83 1auxA1 ILE 406 H 0.01 0.54 -0.22 -0.55 8.25 8.03 1auxA1 ILE 406 HA -0.00 0.01 0.37 -0.75 4.18 3.80 1auxA1 ILE 406 HB 0.17 0.10 0.11 -0.04 1.89 2.24 1auxA1 ILE 406 HG12 0.03 -0.06 -0.02 -0.04 1.49 1.40 1auxA1 ILE 406 HG13 0.05 0.15 0.02 -0.04 1.21 1.40 1auxA1 ILE 406 HG23 -0.08 -0.01 -0.14 -0.04 0.93 0.66 1auxA1 ILE 406 HD13 0.15 -0.01 -0.10 -0.04 0.88 0.88 1auxA1 VAL 407 H -0.06 0.40 -0.36 -0.55 8.24 7.67 1auxA1 VAL 407 HA -0.44 -0.02 0.27 -0.75 4.13 3.19 1auxA1 VAL 407 HB -0.19 0.14 0.19 -0.04 2.12 2.23 1auxA1 VAL 407 HG13 -0.54 0.04 -0.16 -0.04 0.97 0.28 1auxA1 VAL 407 HG23 -0.49 0.04 -0.05 -0.04 0.95 0.41 1auxA1 GLU 408 H -0.07 0.59 -0.12 -0.55 8.60 8.46 1auxA1 GLU 408 HA -0.04 0.02 0.32 -0.75 4.29 3.83 1auxA1 GLU 408 HB2 -0.03 0.10 0.12 -0.04 2.09 2.25 1auxA1 GLU 408 HB3 -0.02 -0.05 0.00 -0.04 1.99 1.88 1auxA1 GLU 408 HG2 -0.02 -0.04 0.01 -0.04 2.34 2.25 1auxA1 GLU 408 HG3 -0.04 0.15 0.06 -0.04 2.34 2.47 1auxA1 LEU 409 H -0.03 0.48 -0.30 -0.55 8.37 7.98 1auxA1 LEU 409 HA -0.02 0.02 0.43 -0.75 4.35 4.02 1auxA1 LEU 409 HB2 -0.01 0.01 0.08 -0.04 1.64 1.68 1auxA1 LEU 409 HB3 -0.01 0.16 0.17 -0.04 1.64 1.92 1auxA1 LEU 409 HG 0.02 -0.01 -0.20 -0.04 1.64 1.41 1auxA1 LEU 409 HD13 0.00 -0.02 0.04 -0.04 0.93 0.91 1auxA1 LEU 409 HD23 0.00 -0.03 -0.06 -0.04 0.89 0.77 1auxA1 VAL 410 H -0.01 0.62 -0.09 -0.55 8.24 8.21 1auxA1 VAL 410 HA -0.17 0.01 0.30 -0.75 4.13 3.52 1auxA1 VAL 410 HB 0.28 0.10 0.08 -0.04 2.12 2.54 1auxA1 VAL 410 HG13 -0.22 -0.02 -0.21 -0.04 0.97 0.48 1auxA1 VAL 410 HG23 0.05 0.08 -0.01 -0.04 0.95 1.02 1auxA1 VAL 411 H 0.03 0.63 -0.16 -0.55 8.24 8.19 1auxA1 VAL 411 HA -0.07 0.02 0.22 -0.75 4.13 3.54 1auxA1 VAL 411 HB -0.01 0.08 0.03 -0.04 2.12 2.18 1auxA1 VAL 411 HG13 -0.02 -0.03 -0.21 -0.04 0.97 0.68 1auxA1 VAL 411 HG23 0.18 0.10 -0.04 -0.04 0.95 1.15 1auxA1 ASN 412 H -0.07 0.43 -0.37 -0.55 8.53 7.97 1auxA1 ASN 412 HA -0.09 0.00 0.46 -0.75 4.76 4.38 1auxA1 ASN 412 HB2 -0.04 0.31 0.20 -0.04 2.88 3.32 1auxA1 ASN 412 HB3 -0.03 0.02 0.04 -0.04 2.79 2.78 1auxA1 ASN 412 HD21 -0.03 -0.04 0.01 -0.04 7.03 6.93 1auxA1 ASN 412 HD22 -0.05 0.00 -0.02 -0.04 7.74 7.63 1auxA1 LYS 413 H -0.13 0.49 -0.14 -0.55 8.42 8.08 1auxA1 LYS 413 HA 0.01 0.05 0.45 -0.75 4.32 4.07 1auxA1 LYS 413 HB2 -0.21 0.08 0.07 -0.04 1.87 1.77 1auxA1 LYS 413 HB3 0.25 -0.01 0.00 -0.04 1.79 1.99 1auxA1 LYS 413 HG2 0.01 0.10 0.06 -0.04 1.46 1.59 1auxA1 LYS 413 HG3 0.11 -0.09 -0.04 -0.04 1.46 1.41 1auxA1 LYS 413 HD2 0.13 0.01 0.02 -0.04 1.69 1.80 1auxA1 LYS 413 HD3 0.06 0.02 0.01 -0.04 1.68 1.72 1auxA1 LYS 413 HE2 0.03 -0.02 -0.00 -0.04 2.99 2.96 1auxA1 LYS 413 HE3 0.06 -0.06 0.01 -0.04 2.99 2.96 1auxA1 MET 414 H -0.37 0.45 -0.29 -0.55 8.47 7.72 1auxA1 MET 414 HA -0.11 0.06 0.28 -0.75 4.52 4.01 1auxA1 MET 414 HB2 -0.24 0.10 0.04 -0.04 2.15 2.00 1auxA1 MET 414 HB3 -0.15 -0.06 -0.10 -0.04 2.03 1.69 1auxA1 MET 414 HG2 -0.58 -0.02 -0.13 -0.04 2.63 1.86 1auxA1 MET 414 HG3 -1.01 0.23 -0.08 -0.04 2.56 1.66 1auxA1 MET 414 HE3 -0.05 0.00 -0.27 -0.04 2.10 1.75 1auxA1 ALA 415 H -0.14 0.32 -0.42 -0.55 8.40 7.62 1auxA1 ALA 415 HA -0.16 0.01 0.48 -0.75 4.34 3.91 1auxA1 ALA 415 HB3 -0.34 0.02 0.12 -0.04 1.41 1.17 1auxA1 GLN 416 H -0.01 0.30 -0.49 -0.55 8.47 7.72 1auxA1 GLN 416 HA 0.06 0.07 0.71 -0.75 4.36 4.45 1auxA1 GLN 416 HB2 0.04 0.09 0.23 -0.04 2.15 2.47 1auxA1 GLN 416 HB3 0.05 -0.06 0.22 -0.04 2.02 2.19 1auxA1 GLN 416 HG2 0.04 -0.03 -0.01 -0.04 2.40 2.35 1auxA1 GLN 416 HG3 0.01 0.14 0.02 -0.04 2.39 2.51 1auxA1 GLN 416 HE21 0.02 -0.05 0.00 -0.04 6.97 6.91 1auxA1 GLN 416 HE22 0.03 -0.01 0.00 -0.04 7.69 7.67 1auxA1 ALA 417 H 0.08 0.23 -0.53 -0.55 8.40 7.62 1auxA1 ALA 417 HA 0.07 0.14 0.59 -0.75 4.34 4.38 1auxA1 ALA 417 HB3 0.10 0.07 -0.02 -0.04 1.41 1.52