============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 65 rings ring int. center anis. iso. TYR 3 0.840 -26.921 9.496 -4.361 -99.200 -91.000 PHE 5 1.000 -29.677 15.366 -12.043 -99.200 -91.000 TRP 6 1.040 -26.193 12.958 -9.585 -99.200 -91.000 TRP6 6 1.020 -25.323 12.931 -11.787 -99.200 -91.000 HIS 21 0.900 -15.246 -3.644 -19.784 -99.200 -91.000 TYR 36 0.840 -33.946 20.052 -19.852 -99.200 -91.000 PHE 42 1.000 -32.806 33.217 -10.141 -99.200 -91.000 TRP 44 1.040 -31.318 28.386 -19.533 -99.200 -91.000 TRP6 44 1.020 -29.999 27.147 -18.020 -99.200 -91.000 TYR 59 0.840 -11.171 36.570 -9.978 -99.200 -91.000 TYR 66 0.840 -15.445 25.767 -8.649 -99.200 -91.000 PHE 74 1.000 -7.156 27.132 4.140 -99.200 -91.000 PHE 76 1.000 -9.903 24.447 -5.583 -99.200 -91.000 TYR 78 0.840 -10.092 26.885 -10.574 -99.200 -91.000 PHE 82 1.000 -6.042 27.144 -13.868 -99.200 -91.000 TRP 85 1.040 -4.021 26.276 -19.908 -99.200 -91.000 TRP6 85 1.020 -3.917 24.942 -17.948 -99.200 -91.000 TRP 92 1.040 -12.738 27.756 -27.750 -99.200 -91.000 TRP6 92 1.020 -14.385 29.448 -27.789 -99.200 -91.000 TRP 96 1.040 -21.006 22.313 -25.494 -99.200 -91.000 TRP6 96 1.020 -19.387 20.838 -26.383 -99.200 -91.000 HIS 97 0.900 -16.816 28.559 -22.693 -99.200 -91.000 PHE 111 1.000 -19.327 28.851 -16.537 -99.200 -91.000 HIS 120 0.900 -7.730 3.735 -24.807 -99.200 -91.000 TYR 122 0.840 -11.454 -0.515 -17.527 -99.200 -91.000 PHE 133 1.000 -13.422 25.756 -14.017 -99.200 -91.000 HIS 137 0.900 -24.390 34.534 -4.785 -99.200 -91.000 HIS 158 0.900 -27.456 13.976 -24.611 -99.200 -91.000 PHE 163 1.000 -25.713 11.222 -28.273 -99.200 -91.000 TYR 167 0.840 -19.796 13.287 -13.775 -99.200 -91.000 TYR 182 0.840 -7.431 17.005 -4.353 -99.200 -91.000 TRP 183 1.040 -1.597 11.266 -0.686 -99.200 -91.000 TRP6 183 1.020 -0.240 10.141 0.898 -99.200 -91.000 HIS 184 0.900 -3.129 18.514 0.851 -99.200 -91.000 PHE 197 1.000 -2.991 23.021 3.163 -99.200 -91.000 HIS 199 0.900 -2.239 18.780 12.597 -99.200 -91.000 TYR 213 0.840 7.093 19.309 5.803 -99.200 -91.000 HIS 236 0.900 1.021 13.881 -29.773 -99.200 -91.000 TYR 242 0.840 3.971 7.945 -17.624 -99.200 -91.000 PHE 246 1.000 -0.816 5.688 -15.999 -99.200 -91.000 HIS 247 0.900 -6.570 -0.571 -17.138 -99.200 -91.000 HIS 259 0.900 -5.403 25.512 -24.451 -99.200 -91.000 TRP 260 1.040 -5.185 20.459 -22.511 -99.200 -91.000 TRP6 260 1.020 -6.503 21.936 -21.217 -99.200 -91.000 PHE 261 1.000 0.966 18.491 -20.975 -99.200 -91.000 TYR 262 0.840 4.823 27.834 -25.478 -99.200 -91.000 PHE 271 1.000 10.733 24.322 -15.309 -99.200 -91.000 PHE 283 1.000 5.611 15.743 -20.293 -99.200 -91.000 PHE 286 1.000 5.314 23.412 -11.193 -99.200 -91.000 TYR 287 0.840 -3.772 22.196 -12.014 -99.200 -91.000 HIS 296 0.900 -4.915 34.991 8.810 -99.200 -91.000 HIS 299 0.900 -0.109 34.897 6.669 -99.200 -91.000 TYR 306 0.840 -4.022 22.333 -6.772 -99.200 -91.000 PHE 308 1.000 -2.114 19.315 -16.772 -99.200 -91.000 TYR 309 0.840 -2.048 14.585 -17.755 -99.200 -91.000 HIS 312 0.900 8.817 7.059 -14.959 -99.200 -91.000 PHE 333 1.000 3.323 27.649 -7.439 -99.200 -91.000 PHE 336 1.000 4.112 19.673 -6.801 -99.200 -91.000 PHE 347 1.000 5.251 11.422 -6.937 -99.200 -91.000 PHE 353 1.000 3.891 15.286 -2.568 -99.200 -91.000 TYR 362 0.840 -10.345 11.229 -11.571 -99.200 -91.000 TYR 363 0.840 -18.623 10.512 -9.498 -99.200 -91.000 TYR 365 0.840 -24.934 11.793 -18.253 -99.200 -91.000 TRP 367 1.040 -17.829 3.438 -21.112 -99.200 -91.000 TRP6 367 1.020 -18.404 3.153 -23.385 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3iweA1 ARG 115 HA -0.03 -0.05 0.16 -0.75 4.34 3.66 3iweA1 ARG 115 HB2 -0.01 -0.00 0.03 -0.04 1.90 1.88 3iweA1 ARG 115 HB3 0.01 -0.01 -0.08 -0.04 1.80 1.68 3iweA1 ARG 115 HG2 -0.38 0.03 0.02 -0.04 1.67 1.30 3iweA1 ARG 115 HG3 -0.13 -0.01 0.10 -0.04 1.67 1.60 3iweA1 ARG 115 HD2 -0.20 0.01 0.02 -0.04 3.22 3.00 3iweA1 ARG 115 HD3 -0.06 -0.00 0.02 -0.04 3.22 3.14 3iweA1 SER 116 H -0.16 0.20 0.13 -0.55 8.46 8.09 3iweA1 SER 116 HA 0.06 0.18 0.79 -0.75 4.49 4.76 3iweA1 SER 116 HB2 0.00 0.10 -0.18 -0.04 3.95 3.83 3iweA1 SER 116 HB3 -0.03 -0.04 0.02 -0.04 3.93 3.84 3iweA1 TYR 117 H 0.23 0.27 0.04 -0.55 8.29 8.27 3iweA1 TYR 117 HA 0.12 0.18 0.93 -0.75 4.56 5.04 3iweA1 TYR 117 HB2 0.16 0.07 0.12 -0.04 3.06 3.37 3iweA1 TYR 117 HB3 0.29 -0.21 0.10 -0.04 2.98 3.12 3iweA1 TYR 117 HD2 0.17 -0.04 -0.07 -0.04 7.15 7.18 3iweA1 TYR 117 HE2 0.06 0.07 -0.04 -0.04 6.85 6.90 3iweA1 GLN 118 H 0.10 0.23 0.01 -0.55 8.47 8.27 3iweA1 GLN 118 HA 0.08 0.11 0.27 -0.75 4.36 4.06 3iweA1 GLN 118 HB2 0.05 0.04 0.09 -0.04 2.15 2.30 3iweA1 GLN 118 HB3 0.09 -0.07 0.11 -0.04 2.02 2.11 3iweA1 GLN 118 HG2 0.07 0.01 -0.21 -0.04 2.40 2.23 3iweA1 GLN 118 HG3 0.05 0.04 0.02 -0.04 2.39 2.45 3iweA1 GLN 118 HE21 0.02 0.02 -0.01 -0.04 6.97 6.96 3iweA1 GLN 118 HE22 0.03 0.00 0.00 -0.04 7.69 7.68 3iweA1 PHE 119 H 0.23 -0.02 -0.19 -0.55 8.34 7.81 3iweA1 PHE 119 HA -0.11 0.23 0.71 -0.75 4.62 4.70 3iweA1 PHE 119 HB2 -0.16 0.00 0.03 -0.04 3.15 2.98 3iweA1 PHE 119 HB3 -0.21 -0.08 0.09 -0.04 3.06 2.82 3iweA1 PHE 119 HD2 -0.92 -0.01 -0.06 -0.04 7.28 6.26 3iweA1 PHE 119 HE2 -1.12 0.04 -0.09 -0.04 7.38 6.16 3iweA1 PHE 119 HZ -0.52 0.03 -0.13 -0.04 7.32 6.65 3iweA1 TRP 120 H 0.27 -0.02 -0.04 -0.55 7.97 7.64 3iweA1 TRP 120 HA -0.41 0.09 0.26 -0.75 4.62 3.80 3iweA1 TRP 120 HB2 -0.06 -0.08 0.12 -0.04 3.23 3.17 3iweA1 TRP 120 HB3 -0.21 0.14 0.08 -0.04 3.23 3.20 3iweA1 TRP 120 HD1 0.22 -0.05 0.01 -0.04 7.22 7.36 3iweA1 TRP 120 HE1 0.13 -0.03 -0.08 -0.04 10.20 10.18 3iweA1 TRP 120 HE3 -0.13 0.03 0.00 -0.04 7.59 7.45 3iweA1 TRP 120 HZ2 -0.02 -0.03 -0.12 -0.04 7.44 7.23 3iweA1 TRP 120 HZ3 0.21 0.01 -0.11 -0.04 7.13 7.20 3iweA1 TRP 120 HH2 -0.10 0.00 -0.13 -0.04 7.19 6.92 3iweA1 ASP 121 H 0.14 0.52 -0.26 -0.55 8.40 8.25 3iweA1 ASP 121 HA 0.06 0.10 0.52 -0.75 4.63 4.56 3iweA1 ASP 121 HB2 0.07 0.13 -0.00 -0.04 2.71 2.87 3iweA1 ASP 121 HB3 0.05 0.00 0.05 -0.04 2.70 2.76 3iweA1 THR 122 H -0.17 0.47 -0.33 -0.55 8.28 7.71 3iweA1 THR 122 HA -0.06 0.11 0.66 -0.75 4.39 4.34 3iweA1 THR 122 HB -0.08 -0.08 0.15 -0.04 4.32 4.27 3iweA1 THR 122 HG23 -0.04 -0.00 0.05 -0.04 1.22 1.18 3iweA1 GLN 123 H -0.12 0.36 -0.34 -0.55 8.47 7.82 3iweA1 GLN 123 HA -0.11 0.17 0.66 -0.75 4.36 4.32 3iweA1 GLN 123 HB2 0.11 0.12 0.05 -0.04 2.15 2.39 3iweA1 GLN 123 HB3 0.03 -0.01 -0.05 -0.04 2.02 1.95 3iweA1 GLN 123 HG2 -1.03 0.07 -0.18 -0.04 2.40 1.22 3iweA1 GLN 123 HG3 -1.38 -0.09 -0.14 -0.04 2.39 0.74 3iweA1 GLN 123 HE21 -0.13 -0.02 -0.10 -0.04 6.97 6.68 3iweA1 GLN 123 HE22 -0.48 -0.02 -0.29 -0.04 7.69 6.87 3iweA1 PRO 124 HA -0.07 0.17 0.47 -0.51 4.44 4.51 3iweA1 PRO 124 HB2 -0.11 -0.11 0.24 -0.04 2.28 2.26 3iweA1 PRO 124 HB3 -0.05 0.06 0.07 -0.04 2.02 2.06 3iweA1 PRO 124 HG2 -0.75 -0.04 0.10 -0.04 2.03 1.29 3iweA1 PRO 124 HG3 -0.00 0.07 0.08 -0.04 2.03 2.14 3iweA1 PRO 124 HD2 -0.18 0.04 0.12 -0.04 3.68 3.62 3iweA1 PRO 124 HD3 -0.01 0.18 0.17 -0.04 3.65 3.95 3iweA1 VAL 125 H -0.03 0.76 0.06 -0.55 8.24 8.48 3iweA1 VAL 125 HA -0.03 0.06 0.74 -0.75 4.13 4.15 3iweA1 VAL 125 HB -0.02 0.05 -0.08 -0.04 2.12 2.03 3iweA1 VAL 125 HG13 0.06 -0.03 -0.11 -0.04 0.97 0.85 3iweA1 VAL 125 HG23 0.08 0.02 -0.12 -0.04 0.95 0.88 3iweA1 PRO 126 HA -0.03 0.07 0.50 -0.51 4.44 4.47 3iweA1 PRO 126 HB2 -0.03 0.07 -0.06 -0.04 2.28 2.22 3iweA1 PRO 126 HB3 -0.04 0.01 0.07 -0.04 2.02 2.02 3iweA1 PRO 126 HG2 -0.01 0.08 0.10 -0.04 2.03 2.15 3iweA1 PRO 126 HG3 -0.04 -0.01 0.01 -0.04 2.03 1.95 3iweA1 PRO 126 HD2 -0.00 0.07 0.16 -0.04 3.68 3.87 3iweA1 PRO 126 HD3 -0.00 0.11 0.16 -0.04 3.65 3.88 3iweA1 LYS 127 H -0.02 0.09 0.14 -0.55 8.42 8.07 3iweA1 LYS 127 HA -0.01 0.08 0.55 -0.75 4.32 4.19 3iweA1 LYS 127 HB2 -0.00 -0.04 0.02 -0.04 1.87 1.81 3iweA1 LYS 127 HB3 0.01 0.05 0.07 -0.04 1.79 1.88 3iweA1 LYS 127 HG2 0.01 0.05 0.04 -0.04 1.46 1.52 3iweA1 LYS 127 HG3 -0.01 -0.03 0.10 -0.04 1.46 1.48 3iweA1 LYS 127 HD2 -0.01 0.00 0.03 -0.04 1.69 1.66 3iweA1 LYS 127 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.62 3iweA1 LYS 127 HE2 -0.00 -0.03 0.00 -0.04 2.99 2.93 3iweA1 LYS 127 HE3 0.01 0.02 0.01 -0.04 2.99 2.99 3iweA1 LEU 128 H 0.00 0.11 0.15 -0.55 8.37 8.09 3iweA1 LEU 128 HA 0.00 0.04 0.54 -0.75 4.35 4.17 3iweA1 LEU 128 HB2 0.07 0.01 0.10 -0.04 1.64 1.78 3iweA1 LEU 128 HB3 0.05 0.03 -0.07 -0.04 1.64 1.62 3iweA1 LEU 128 HG -0.07 -0.02 -0.08 -0.04 1.64 1.43 3iweA1 LEU 128 HD13 0.16 -0.00 -0.17 -0.04 0.93 0.88 3iweA1 LEU 128 HD23 0.02 0.02 -0.01 -0.04 0.89 0.87 3iweA1 GLY 129 H 0.01 0.14 0.15 -0.55 8.43 8.18 3iweA1 GLY 129 HA2 0.01 -0.02 0.29 -0.51 4.01 3.77 3iweA1 GLY 129 HA3 0.02 0.08 0.29 -0.51 4.01 3.89 3iweA1 GLU 130 H -0.00 0.36 -0.49 -0.55 8.60 7.91 3iweA1 GLU 130 HA -0.01 0.10 0.89 -0.75 4.29 4.51 3iweA1 VAL 131 H -0.02 0.13 0.08 -0.55 8.24 7.88 3iweA1 VAL 131 HA -0.03 0.05 0.49 -0.75 4.13 3.88 3iweA1 VAL 131 HB -0.03 -0.02 0.03 -0.04 2.12 2.06 3iweA1 VAL 131 HG13 -0.03 0.02 -0.05 -0.04 0.97 0.87 3iweA1 VAL 131 HG23 -0.02 0.01 0.01 -0.04 0.95 0.91 3iweA1 VAL 132 H -0.06 0.16 0.19 -0.55 8.24 7.98 3iweA1 VAL 132 HA -0.09 0.10 0.84 -0.75 4.13 4.23 3iweA1 VAL 132 HB -0.11 0.06 -0.18 -0.04 2.12 1.85 3iweA1 VAL 132 HG13 -0.18 0.00 -0.24 -0.04 0.97 0.51 3iweA1 VAL 132 HG23 -0.07 0.03 -0.08 -0.04 0.95 0.80 3iweA1 ASN 133 H -0.11 0.07 0.13 -0.55 8.53 8.07 3iweA1 ASN 133 HA -0.13 0.22 0.91 -0.75 4.76 5.01 3iweA1 ASN 133 HB2 -0.07 -0.01 0.02 -0.04 2.88 2.78 3iweA1 ASN 133 HB3 -0.06 0.01 0.07 -0.04 2.79 2.77 3iweA1 ASN 133 HD21 -0.04 -0.01 -0.13 -0.04 7.03 6.82 3iweA1 ASN 133 HD22 -0.05 0.01 -0.06 -0.04 7.74 7.60 3iweA1 THR 134 H -0.16 -0.08 0.05 -0.55 8.28 7.54 3iweA1 THR 134 HA -0.04 0.16 0.62 -0.75 4.39 4.38 3iweA1 THR 134 HB -0.11 0.05 0.01 -0.04 4.32 4.23 3iweA1 THR 134 HG23 -0.07 -0.01 -0.04 -0.04 1.22 1.06 3iweA1 HIS 135 H 0.01 0.18 0.13 -0.55 8.41 8.19 3iweA1 HIS 135 HA -0.24 0.41 0.96 -0.75 4.63 5.00 3iweA1 HIS 135 HB2 -0.04 -0.06 0.15 -0.04 3.26 3.27 3iweA1 HIS 135 HB3 0.08 0.02 0.05 -0.04 3.20 3.30 3iweA1 HIS 135 HD2 -0.08 0.00 0.01 -0.04 6.97 6.85 3iweA1 HIS 135 HE1 -0.22 0.04 -0.03 -0.04 7.75 7.50 3iweA1 GLY 136 H -0.96 0.63 0.25 -0.55 8.43 7.81 3iweA1 GLY 136 HA2 -1.44 0.02 0.29 -0.51 4.01 2.37 3iweA1 GLY 136 HA3 -0.53 0.11 0.57 -0.51 4.01 3.65 3iweA1 PRO 137 HA -0.07 0.24 0.47 -0.51 4.44 4.56 3iweA1 PRO 137 HB2 0.03 0.19 -0.06 -0.04 2.28 2.39 3iweA1 PRO 137 HB3 0.22 0.08 0.15 -0.04 2.02 2.42 3iweA1 PRO 137 HG2 -0.07 -0.00 -0.06 -0.04 2.03 1.86 3iweA1 PRO 137 HG3 0.06 -0.00 0.05 -0.04 2.03 2.10 3iweA1 PRO 137 HD2 -0.25 0.09 0.19 -0.04 3.68 3.67 3iweA1 PRO 137 HD3 -0.24 0.11 0.18 -0.04 3.65 3.65 3iweA1 VAL 138 H -0.01 0.14 -0.08 -0.55 8.24 7.74 3iweA1 VAL 138 HA -0.10 0.08 0.45 -0.75 4.13 3.80 3iweA1 VAL 138 HB -0.05 0.03 0.04 -0.04 2.12 2.10 3iweA1 VAL 138 HG13 -0.05 -0.01 -0.19 -0.04 0.97 0.68 3iweA1 VAL 138 HG23 -0.05 -0.03 -0.29 -0.04 0.95 0.54 3iweA1 GLU 139 H 0.00 0.19 -0.00 -0.55 8.60 8.25 3iweA1 GLU 139 HA -0.03 0.16 0.61 -0.75 4.29 4.28 3iweA1 GLU 139 HB2 -0.01 0.03 0.07 -0.04 2.09 2.13 3iweA1 GLU 139 HB3 -0.01 0.01 -0.12 -0.04 1.99 1.82 3iweA1 GLU 139 HG2 0.03 -0.11 0.04 -0.04 2.34 2.26 3iweA1 GLU 139 HG3 0.03 0.15 -0.15 -0.04 2.34 2.33 3iweA1 PRO 140 HA -0.06 0.07 0.49 -0.51 4.44 4.43 3iweA1 PRO 140 HB2 -0.09 0.11 0.02 -0.04 2.28 2.28 3iweA1 PRO 140 HB3 -0.05 -0.00 0.10 -0.04 2.02 2.02 3iweA1 PRO 140 HG2 -0.05 0.03 0.02 -0.04 2.03 1.98 3iweA1 PRO 140 HG3 -0.04 0.01 0.05 -0.04 2.03 2.01 3iweA1 PRO 140 HD2 -0.03 0.08 0.18 -0.04 3.68 3.87 3iweA1 PRO 140 HD3 -0.04 0.15 0.08 -0.04 3.65 3.80 3iweA1 ASP 141 H -0.19 0.05 0.14 -0.55 8.40 7.85 3iweA1 ASP 141 HA -0.95 0.07 0.43 -0.75 4.63 3.42 3iweA1 ASP 141 HB2 -0.34 -0.06 0.06 -0.04 2.71 2.33 3iweA1 ASP 141 HB3 -1.04 0.10 -0.02 -0.04 2.70 1.71 3iweA1 LYS 142 H -0.76 0.13 0.14 -0.55 8.42 7.37 3iweA1 LYS 142 HA -0.10 0.09 0.63 -0.75 4.32 4.18 3iweA1 LYS 142 HB2 0.12 0.02 0.05 -0.04 1.87 2.01 3iweA1 LYS 142 HB3 0.03 0.02 0.03 -0.04 1.79 1.82 3iweA1 LYS 142 HG2 -0.01 0.01 0.03 -0.04 1.46 1.45 3iweA1 LYS 142 HG3 -0.07 0.07 0.05 -0.04 1.46 1.47 3iweA1 LYS 142 HD2 -0.09 -0.01 0.02 -0.04 1.69 1.57 3iweA1 LYS 142 HD3 0.08 -0.03 0.05 -0.04 1.68 1.75 3iweA1 LYS 142 HE2 0.17 0.05 0.01 -0.04 2.99 3.18 3iweA1 LYS 142 HE3 0.29 -0.03 0.01 -0.04 2.99 3.22 3iweA1 ASP 143 H -0.03 0.09 0.17 -0.55 8.40 8.08 3iweA1 ASP 143 HA 0.01 0.00 0.71 -0.75 4.63 4.59 3iweA1 ASP 143 HB2 -0.00 0.00 0.07 -0.04 2.71 2.74 3iweA1 ASP 143 HB3 -0.03 0.00 0.00 -0.04 2.70 2.64 3iweA1 ASN 144 H 0.02 0.16 0.06 -0.55 8.53 8.22 3iweA1 ASN 144 HA 0.04 0.00 0.53 -0.75 4.76 4.57 3iweA1 ASN 144 HB2 0.02 0.02 -0.01 -0.04 2.88 2.88 3iweA1 ASN 144 HB3 0.02 0.00 0.02 -0.04 2.79 2.79 3iweA1 ASN 144 HD21 0.02 0.01 -0.04 -0.04 7.03 6.97 3iweA1 ASN 144 HD22 0.02 0.02 -0.07 -0.04 7.74 7.67 3iweA1 ILE 145 H 0.05 0.28 0.04 -0.55 8.25 8.06 3iweA1 ILE 145 HA 0.08 0.17 0.96 -0.75 4.18 4.63 3iweA1 ILE 145 HB 0.13 0.00 -0.20 -0.04 1.89 1.78 3iweA1 ILE 145 HG12 0.06 0.21 -0.22 -0.04 1.49 1.49 3iweA1 ILE 145 HG13 0.18 -0.07 0.05 -0.04 1.21 1.32 3iweA1 ILE 145 HG23 0.07 0.01 -0.17 -0.04 0.93 0.80 3iweA1 ILE 145 HD13 0.12 -0.03 -0.08 -0.04 0.88 0.85 3iweA1 ARG 146 H 0.05 0.17 0.08 -0.55 8.46 8.21 3iweA1 ARG 146 HA -0.02 -0.03 0.41 -0.75 4.34 3.94 3iweA1 ARG 146 HB2 -0.02 -0.00 0.13 -0.04 1.90 1.97 3iweA1 ARG 146 HB3 -0.09 0.05 0.10 -0.04 1.80 1.82 3iweA1 ARG 146 HG2 -0.19 0.02 -0.12 -0.04 1.67 1.34 3iweA1 ARG 146 HG3 -0.11 -0.05 0.03 -0.04 1.67 1.50 3iweA1 ARG 146 HD2 -0.30 -0.03 -0.00 -0.04 3.22 2.84 3iweA1 ARG 146 HD3 -0.85 0.12 -0.07 -0.04 3.22 2.38 3iweA1 GLN 147 H -0.03 0.05 0.21 -0.55 8.47 8.15 3iweA1 GLN 147 HA -0.03 0.18 0.49 -0.75 4.36 4.24 3iweA1 GLN 147 HB2 -0.02 -0.06 0.10 -0.04 2.15 2.13 3iweA1 GLN 147 HB3 -0.02 0.00 0.06 -0.04 2.02 2.02 3iweA1 GLN 147 HG2 -0.01 0.05 0.03 -0.04 2.40 2.43 3iweA1 GLN 147 HG3 -0.01 0.02 0.08 -0.04 2.39 2.45 3iweA1 GLN 147 HE21 -0.00 -0.02 0.01 -0.04 6.97 6.92 3iweA1 GLN 147 HE22 -0.01 0.03 0.02 -0.04 7.69 7.70 3iweA1 GLU 148 H -0.09 -0.01 -0.12 -0.55 8.60 7.83 3iweA1 GLU 148 HA -0.05 0.22 0.77 -0.75 4.29 4.47 3iweA1 GLU 148 HB2 -0.07 -0.04 -0.01 -0.04 2.09 1.93 3iweA1 GLU 148 HB3 -0.02 0.10 0.01 -0.04 1.99 2.03 3iweA1 GLU 148 HG2 -0.01 0.01 -0.03 -0.04 2.34 2.28 3iweA1 GLU 148 HG3 -0.02 0.05 -0.13 -0.04 2.34 2.19 3iweA1 PRO 149 HA -0.24 0.03 0.42 -0.51 4.44 4.14 3iweA1 PRO 149 HB2 0.17 0.07 -0.04 -0.04 2.28 2.44 3iweA1 PRO 149 HB3 -0.50 0.01 0.08 -0.04 2.02 1.57 3iweA1 PRO 149 HG2 0.06 0.00 0.07 -0.04 2.03 2.12 3iweA1 PRO 149 HG3 -0.12 0.06 0.06 -0.04 2.03 1.99 3iweA1 PRO 149 HD2 0.01 0.05 0.17 -0.04 3.68 3.87 3iweA1 PRO 149 HD3 -0.04 0.21 0.24 -0.04 3.65 4.01 3iweA1 TYR 150 H 0.03 0.06 0.11 -0.55 8.29 7.94 3iweA1 TYR 150 HA 0.11 0.06 0.55 -0.75 4.56 4.53 3iweA1 TYR 150 HB2 0.20 -0.01 0.03 -0.04 3.06 3.24 3iweA1 TYR 150 HB3 0.16 0.06 0.01 -0.04 2.98 3.16 3iweA1 TYR 150 HD2 -0.00 -0.03 -0.05 -0.04 7.15 7.03 3iweA1 TYR 150 HE2 0.00 0.06 -0.06 -0.04 6.85 6.81 3iweA1 THR 151 H 0.27 0.08 0.11 -0.55 8.28 8.18 3iweA1 THR 151 HA 0.20 0.07 0.52 -0.75 4.39 4.43 3iweA1 THR 151 HB 0.12 -0.05 0.09 -0.04 4.32 4.44 3iweA1 THR 151 HG23 0.06 0.01 -0.11 -0.04 1.22 1.15 3iweA1 LEU 152 H 0.01 0.12 0.13 -0.55 8.37 8.08 3iweA1 LEU 152 HA -0.09 0.14 0.73 -0.75 4.35 4.38 3iweA1 LEU 152 HB2 -0.28 0.03 -0.04 -0.04 1.64 1.31 3iweA1 LEU 152 HB3 -0.23 0.06 -0.06 -0.04 1.64 1.37 3iweA1 LEU 152 HG -0.95 0.04 -0.21 -0.04 1.64 0.48 3iweA1 LEU 152 HD13 -1.34 -0.02 -0.30 -0.04 0.93 -0.78 3iweA1 LEU 152 HD23 -0.65 -0.00 -0.11 -0.04 0.89 0.09 3iweA1 PRO 153 HA 0.04 0.01 0.45 -0.51 4.44 4.43 3iweA1 PRO 153 HB2 0.19 0.06 -0.06 -0.04 2.28 2.43 3iweA1 PRO 153 HB3 0.05 0.02 0.09 -0.04 2.02 2.14 3iweA1 PRO 153 HG2 -0.20 0.03 0.02 -0.04 2.03 1.84 3iweA1 PRO 153 HG3 -0.06 0.08 0.05 -0.04 2.03 2.06 3iweA1 PRO 153 HD2 -0.22 0.05 0.11 -0.04 3.68 3.58 3iweA1 PRO 153 HD3 -0.12 0.15 0.16 -0.04 3.65 3.80 3iweA1 GLN 154 H 0.05 0.07 0.16 -0.55 8.47 8.21 3iweA1 GLN 154 HA 0.01 0.07 0.42 -0.75 4.36 4.11 3iweA1 GLN 154 HB2 0.01 0.02 0.16 -0.04 2.15 2.30 3iweA1 GLN 154 HB3 0.01 -0.00 0.10 -0.04 2.02 2.09 3iweA1 GLN 154 HG2 -0.04 0.00 -0.11 -0.04 2.40 2.21 3iweA1 GLN 154 HG3 -0.02 -0.01 0.09 -0.04 2.39 2.41 3iweA1 GLN 154 HE21 -0.01 0.01 0.00 -0.04 6.97 6.92 3iweA1 GLN 154 HE22 -0.02 -0.01 0.00 -0.04 7.69 7.61 3iweA1 GLY 155 H -0.07 0.15 0.19 -0.55 8.43 8.15 3iweA1 GLY 155 HA2 -0.21 -0.05 0.39 -0.51 4.01 3.63 3iweA1 GLY 155 HA3 -0.38 0.14 0.67 -0.51 4.01 3.94 3iweA1 PHE 156 H 0.01 0.42 -0.13 -0.55 8.34 8.09 3iweA1 PHE 156 HA -0.10 0.21 1.06 -0.75 4.62 5.04 3iweA1 PHE 156 HB2 -0.19 0.09 -0.08 -0.04 3.15 2.93 3iweA1 PHE 156 HB3 -0.20 -0.02 -0.03 -0.04 3.06 2.76 3iweA1 PHE 156 HD2 -0.09 0.11 -0.33 -0.04 7.28 6.93 3iweA1 PHE 156 HE2 -0.06 -0.01 -0.11 -0.04 7.38 7.16 3iweA1 PHE 156 HZ -0.05 -0.00 -0.08 -0.04 7.32 7.15 3iweA1 THR 157 H 0.00 0.56 0.28 -0.55 8.28 8.58 3iweA1 THR 157 HA -0.15 0.12 0.80 -0.75 4.39 4.40 3iweA1 THR 157 HB -0.01 -0.03 -0.21 -0.04 4.32 4.03 3iweA1 THR 157 HG23 0.02 0.02 -0.21 -0.04 1.22 1.01 3iweA1 TRP 158 H -0.03 0.11 0.14 -0.55 7.97 7.65 3iweA1 TRP 158 HA 0.07 0.23 0.76 -0.75 4.62 4.93 3iweA1 TRP 158 HB2 0.05 -0.04 0.08 -0.04 3.23 3.28 3iweA1 TRP 158 HB3 0.05 0.03 0.01 -0.04 3.23 3.28 3iweA1 TRP 158 HD1 0.04 -0.02 0.03 -0.04 7.22 7.23 3iweA1 TRP 158 HE1 0.06 0.63 -0.01 -0.04 10.20 10.84 3iweA1 TRP 158 HE3 0.04 0.19 -0.06 -0.04 7.59 7.72 3iweA1 TRP 158 HZ2 0.06 0.02 -0.23 -0.04 7.44 7.25 3iweA1 TRP 158 HZ3 -0.01 -0.00 -0.22 -0.04 7.13 6.86 3iweA1 TRP 158 HH2 -0.03 -0.03 -0.38 -0.04 7.19 6.71 3iweA1 ASP 159 H 0.34 0.72 0.20 -0.55 8.40 9.12 3iweA1 ASP 159 HA 0.18 0.05 0.40 -0.75 4.63 4.50 3iweA1 ASP 159 HB2 0.13 0.07 -0.21 -0.04 2.71 2.65 3iweA1 ASP 159 HB3 0.15 -0.07 -0.10 -0.04 2.70 2.64 3iweA1 ALA 160 H 0.14 0.12 0.08 -0.55 8.40 8.19 3iweA1 ALA 160 HA 0.19 0.28 0.87 -0.75 4.34 4.92 3iweA1 ALA 160 HB3 0.10 0.03 0.04 -0.04 1.41 1.54 3iweA1 LEU 161 H 0.28 0.63 0.33 -0.55 8.37 9.06 3iweA1 LEU 161 HA 0.13 0.04 0.56 -0.75 4.35 4.32 3iweA1 LEU 161 HB2 0.24 0.03 0.09 -0.04 1.64 1.96 3iweA1 LEU 161 HB3 0.06 -0.05 -0.12 -0.04 1.64 1.49 3iweA1 LEU 161 HG 0.32 0.09 0.02 -0.04 1.64 2.03 3iweA1 LEU 161 HD13 -0.04 -0.00 -0.06 -0.04 0.93 0.78 3iweA1 LEU 161 HD23 0.12 -0.02 -0.21 -0.04 0.89 0.74 3iweA1 ASP 162 H 0.09 0.18 0.15 -0.55 8.40 8.28 3iweA1 ASP 162 HA 0.14 0.15 0.71 -0.75 4.63 4.88 3iweA1 ASP 162 HB2 0.09 0.11 0.10 -0.04 2.71 2.97 3iweA1 ASP 162 HB3 0.06 -0.04 0.24 -0.04 2.70 2.91 3iweA1 LEU 163 H 0.04 0.35 0.13 -0.55 8.37 8.34 3iweA1 LEU 163 HA -0.06 0.05 0.21 -0.75 4.35 3.79 3iweA1 LEU 163 HB2 -0.21 0.06 -0.02 -0.04 1.64 1.43 3iweA1 LEU 163 HB3 -0.17 -0.01 0.02 -0.04 1.64 1.44 3iweA1 LEU 163 HG -0.05 0.18 -0.02 -0.04 1.64 1.71 3iweA1 LEU 163 HD13 -0.49 0.02 -0.09 -0.04 0.93 0.33 3iweA1 LEU 163 HD23 -0.16 -0.03 -0.21 -0.04 0.89 0.44 3iweA1 GLY 164 H -0.02 0.04 -0.37 -0.55 8.43 7.53 3iweA1 GLY 164 HA2 -0.05 0.15 0.56 -0.51 4.01 4.16 3iweA1 GLY 164 HA3 -0.00 0.03 0.23 -0.51 4.01 3.75 3iweA1 ASP 165 H 0.00 0.43 -0.31 -0.55 8.40 7.98 3iweA1 ASP 165 HA 0.00 0.13 0.82 -0.75 4.63 4.83 3iweA1 ASP 165 HB2 0.02 0.05 0.09 -0.04 2.71 2.83 3iweA1 ASP 165 HB3 0.02 0.15 0.22 -0.04 2.70 3.04 3iweA1 ARG 166 H -0.01 0.22 0.11 -0.55 8.46 8.24 3iweA1 ARG 166 HA -0.02 0.12 0.26 -0.75 4.34 3.95 3iweA1 ARG 166 HB2 -0.01 0.08 0.12 -0.04 1.90 2.04 3iweA1 ARG 166 HB3 -0.01 -0.04 0.13 -0.04 1.80 1.84 3iweA1 ARG 166 HG2 -0.01 0.03 -0.02 -0.04 1.67 1.63 3iweA1 ARG 166 HG3 -0.02 -0.01 -0.18 -0.04 1.67 1.42 3iweA1 ARG 166 HD2 -0.02 0.04 0.01 -0.04 3.22 3.20 3iweA1 ARG 166 HD3 -0.03 0.02 -0.01 -0.04 3.22 3.16 3iweA1 GLY 167 H -0.00 0.09 -0.13 -0.55 8.43 7.84 3iweA1 GLY 167 HA2 0.00 0.09 0.37 -0.51 4.01 3.97 3iweA1 GLY 167 HA3 0.01 0.08 0.27 -0.51 4.01 3.85 3iweA1 VAL 168 H 0.00 0.12 -0.25 -0.55 8.24 7.56 3iweA1 VAL 168 HA 0.01 0.07 0.41 -0.75 4.13 3.86 3iweA1 VAL 168 HB 0.01 0.25 0.11 -0.04 2.12 2.45 3iweA1 VAL 168 HG13 0.02 -0.04 -0.16 -0.04 0.97 0.74 3iweA1 VAL 168 HG23 0.03 -0.02 0.04 -0.04 0.95 0.95 3iweA1 LEU 169 H -0.03 0.62 -0.09 -0.55 8.37 8.33 3iweA1 LEU 169 HA -0.09 0.02 0.39 -0.75 4.35 3.92 3iweA1 LEU 169 HB2 -0.06 0.21 0.09 -0.04 1.64 1.83 3iweA1 LEU 169 HB3 -0.04 0.05 0.07 -0.04 1.64 1.69 3iweA1 LEU 169 HG -0.04 -0.10 -0.15 -0.04 1.64 1.30 3iweA1 LEU 169 HD13 -0.12 0.00 0.04 -0.04 0.93 0.82 3iweA1 LEU 169 HD23 -0.05 0.05 -0.08 -0.04 0.89 0.77 3iweA1 LYS 170 H -0.01 0.49 -0.24 -0.55 8.42 8.10 3iweA1 LYS 170 HA 0.06 0.00 0.49 -0.75 4.32 4.11 3iweA1 LYS 170 HB2 -0.01 0.05 0.12 -0.04 1.87 1.99 3iweA1 LYS 170 HB3 0.02 0.12 0.11 -0.04 1.79 1.99 3iweA1 LYS 170 HG2 0.02 -0.00 -0.00 -0.04 1.46 1.43 3iweA1 LYS 170 HG3 0.08 -0.01 -0.06 -0.04 1.46 1.43 3iweA1 LYS 170 HD2 0.03 -0.05 0.10 -0.04 1.69 1.74 3iweA1 LYS 170 HD3 -0.08 -0.01 0.03 -0.04 1.68 1.58 3iweA1 LYS 170 HE2 0.14 0.00 -0.00 -0.04 2.99 3.09 3iweA1 LYS 170 HE3 -0.15 0.00 0.00 -0.04 2.99 2.80 3iweA1 GLU 171 H 0.01 0.40 -0.22 -0.55 8.60 8.23 3iweA1 GLU 171 HA 0.03 0.01 0.48 -0.75 4.29 4.05 3iweA1 GLU 171 HB2 -0.01 0.18 0.20 -0.04 2.09 2.43 3iweA1 GLU 171 HB3 0.01 -0.06 0.03 -0.04 1.99 1.92 3iweA1 GLU 171 HG2 0.02 -0.05 0.06 -0.04 2.34 2.33 3iweA1 GLU 171 HG3 0.02 0.22 0.09 -0.04 2.34 2.63 3iweA1 LEU 172 H -0.07 0.48 -0.17 -0.55 8.37 8.07 3iweA1 LEU 172 HA -0.18 0.02 0.44 -0.75 4.35 3.88 3iweA1 LEU 172 HB2 -0.33 -0.00 0.03 -0.04 1.64 1.30 3iweA1 LEU 172 HB3 -0.23 0.11 0.12 -0.04 1.64 1.60 3iweA1 LEU 172 HG -0.44 -0.01 -0.28 -0.04 1.64 0.86 3iweA1 LEU 172 HD13 -0.92 -0.01 -0.05 -0.04 0.93 -0.09 3iweA1 LEU 172 HD23 -0.73 0.00 -0.09 -0.04 0.89 0.03 3iweA1 TYR 173 H 0.04 0.62 -0.06 -0.55 8.29 8.34 3iweA1 TYR 173 HA -0.08 0.03 0.36 -0.75 4.56 4.13 3iweA1 TYR 173 HB2 -0.04 -0.06 0.08 -0.04 3.06 3.00 3iweA1 TYR 173 HB3 -0.04 0.11 0.20 -0.04 2.98 3.21 3iweA1 TYR 173 HD2 0.01 0.11 -0.04 -0.04 7.15 7.20 3iweA1 TYR 173 HE2 0.03 0.03 -0.14 -0.04 6.85 6.72 3iweA1 THR 174 H 0.06 0.57 -0.25 -0.55 8.28 8.11 3iweA1 THR 174 HA -0.22 0.00 0.38 -0.75 4.39 3.79 3iweA1 THR 174 HB 0.03 0.10 0.16 -0.04 4.32 4.56 3iweA1 THR 174 HG23 0.02 -0.02 -0.07 -0.04 1.22 1.11 3iweA1 LEU 175 H -0.05 0.58 -0.07 -0.55 8.37 8.29 3iweA1 LEU 175 HA 0.01 -0.00 0.38 -0.75 4.35 3.98 3iweA1 LEU 175 HB2 0.01 0.04 0.03 -0.04 1.64 1.69 3iweA1 LEU 175 HB3 -0.07 0.10 0.09 -0.04 1.64 1.71 3iweA1 LEU 175 HG 0.04 -0.02 -0.47 -0.04 1.64 1.14 3iweA1 LEU 175 HD13 0.12 0.02 -0.25 -0.04 0.93 0.78 3iweA1 LEU 175 HD23 0.06 -0.01 -0.31 -0.04 0.89 0.60 3iweA1 LEU 176 H -0.14 0.64 -0.22 -0.55 8.37 8.11 3iweA1 LEU 176 HA 0.04 -0.03 0.27 -0.75 4.35 3.88 3iweA1 LEU 176 HB2 -0.14 0.13 0.09 -0.04 1.64 1.68 3iweA1 LEU 176 HB3 -0.06 -0.10 -0.00 -0.04 1.64 1.43 3iweA1 LEU 176 HG -0.23 0.13 -0.03 -0.04 1.64 1.47 3iweA1 LEU 176 HD13 -0.47 -0.02 -0.11 -0.04 0.93 0.30 3iweA1 LEU 176 HD23 -0.30 -0.01 -0.15 -0.04 0.89 0.39 3iweA1 ASN 177 H -0.29 0.73 -0.02 -0.55 8.53 8.41 3iweA1 ASN 177 HA -0.07 0.09 0.44 -0.75 4.76 4.46 3iweA1 ASN 177 HB2 -0.82 -0.02 0.09 -0.04 2.88 2.09 3iweA1 ASN 177 HB3 -0.46 0.04 0.14 -0.04 2.79 2.48 3iweA1 ASN 177 HD21 0.04 -0.05 -0.01 -0.04 7.03 6.96 3iweA1 ASN 177 HD22 -0.04 -0.02 0.02 -0.04 7.74 7.67 3iweA1 GLU 178 H -0.07 0.43 -0.39 -0.55 8.60 8.02 3iweA1 GLU 178 HA -0.03 0.12 0.73 -0.75 4.29 4.35 3iweA1 GLU 178 HB2 -0.05 0.09 0.07 -0.04 2.09 2.15 3iweA1 GLU 178 HB3 -0.06 -0.10 0.08 -0.04 1.99 1.87 3iweA1 GLU 178 HG2 -0.02 -0.03 -0.05 -0.04 2.34 2.20 3iweA1 GLU 178 HG3 -0.05 0.04 -0.06 -0.04 2.34 2.22 3iweA1 ASN 179 H 0.01 0.28 -0.08 -0.55 8.53 8.20 3iweA1 ASN 179 HA -0.04 0.17 1.02 -0.75 4.76 5.16 3iweA1 ASN 179 HB2 -0.00 0.14 -0.07 -0.04 2.88 2.90 3iweA1 ASN 179 HB3 -0.04 -0.02 0.07 -0.04 2.79 2.76 3iweA1 ASN 179 HD21 -0.28 -0.06 -0.05 -0.04 7.03 6.61 3iweA1 ASN 179 HD22 -0.07 0.41 0.09 -0.04 7.74 8.12 3iweA1 TYR 180 H 0.18 0.47 0.07 -0.55 8.29 8.46 3iweA1 TYR 180 HA 0.09 0.09 0.55 -0.75 4.56 4.53 3iweA1 TYR 180 HB2 0.14 -0.03 0.17 -0.04 3.06 3.30 3iweA1 TYR 180 HB3 0.22 0.10 0.13 -0.04 2.98 3.40 3iweA1 TYR 180 HD2 0.38 0.05 -0.01 -0.04 7.15 7.54 3iweA1 TYR 180 HE2 0.21 0.14 -0.06 -0.04 6.85 7.10 3iweA1 VAL 181 H -0.68 0.05 0.15 -0.55 8.24 7.21 3iweA1 VAL 181 HA -0.23 0.04 0.27 -0.75 4.13 3.46 3iweA1 VAL 181 HB -0.34 -0.06 0.16 -0.04 2.12 1.83 3iweA1 VAL 181 HG13 -0.29 -0.00 -0.10 -0.04 0.97 0.54 3iweA1 VAL 181 HG23 -0.64 0.00 0.09 -0.04 0.95 0.36 3iweA1 GLU 182 H -0.13 0.14 0.26 -0.55 8.60 8.33 3iweA1 GLU 182 HA -0.13 0.26 1.11 -0.75 4.29 4.78 3iweA1 GLU 182 HB2 -0.06 -0.01 0.12 -0.04 2.09 2.10 3iweA1 GLU 182 HB3 -0.06 -0.11 0.20 -0.04 1.99 1.98 3iweA1 GLU 182 HG2 -0.04 -0.04 -0.06 -0.04 2.34 2.16 3iweA1 GLU 182 HG3 -0.04 0.20 -0.11 -0.04 2.34 2.35 3iweA1 ASP 183 H -0.03 0.26 0.28 -0.55 8.40 8.36 3iweA1 ASP 183 HA -0.06 0.14 0.69 -0.75 4.63 4.66 3iweA1 ASP 183 HB2 0.03 -0.02 0.21 -0.04 2.71 2.89 3iweA1 ASP 183 HB3 0.10 0.09 0.15 -0.04 2.70 3.01 3iweA1 ASP 184 H -0.02 0.13 0.18 -0.55 8.40 8.15 3iweA1 ASP 184 HA -0.02 0.15 0.43 -0.75 4.63 4.43 3iweA1 ASP 184 HB2 -0.01 -0.04 0.14 -0.04 2.71 2.76 3iweA1 ASP 184 HB3 -0.01 0.07 0.06 -0.04 2.70 2.77 3iweA1 ASP 185 H -0.02 -0.02 -0.22 -0.55 8.40 7.59 3iweA1 ASP 185 HA -0.04 0.23 0.59 -0.75 4.63 4.66 3iweA1 ASP 185 HB2 -0.04 -0.06 0.04 -0.04 2.71 2.61 3iweA1 ASP 185 HB3 -0.06 0.09 0.10 -0.04 2.70 2.80 3iweA1 ASN 186 H -0.05 0.34 -0.51 -0.55 8.53 7.76 3iweA1 ASN 186 HA -0.07 0.03 0.26 -0.75 4.76 4.24 3iweA1 ASN 186 HB2 -0.05 0.14 -0.01 -0.04 2.88 2.91 3iweA1 ASN 186 HB3 -0.05 -0.02 0.13 -0.04 2.79 2.81 3iweA1 ASN 186 HD21 -0.03 -0.00 -0.01 -0.04 7.03 6.95 3iweA1 ASN 186 HD22 -0.04 -0.01 0.02 -0.04 7.74 7.66 3iweA1 MET 187 H -0.17 -0.15 -0.14 -0.55 8.47 7.47 3iweA1 MET 187 HA -0.30 0.28 0.85 -0.75 4.52 4.60 3iweA1 MET 187 HB2 -0.64 -0.13 -0.02 -0.04 2.15 1.32 3iweA1 MET 187 HB3 -0.96 0.09 0.00 -0.04 2.03 1.12 3iweA1 MET 187 HG2 -0.20 0.09 -0.09 -0.04 2.63 2.39 3iweA1 MET 187 HG3 -0.17 0.05 -0.36 -0.04 2.56 2.04 3iweA1 MET 187 HE3 -0.09 0.02 -0.02 -0.04 2.10 1.97 3iweA1 PHE 188 H -0.11 -0.09 0.17 -0.55 8.34 7.76 3iweA1 PHE 188 HA -0.01 0.49 0.99 -0.75 4.62 5.33 3iweA1 PHE 188 HB2 -0.04 -0.13 0.02 -0.04 3.15 2.96 3iweA1 PHE 188 HB3 -0.01 0.05 -0.03 -0.04 3.06 3.03 3iweA1 PHE 188 HD2 0.01 -0.02 -0.07 -0.04 7.28 7.15 3iweA1 PHE 188 HE2 0.02 0.04 -0.10 -0.04 7.38 7.31 3iweA1 PHE 188 HZ 0.10 0.14 -0.36 -0.04 7.32 7.16 3iweA1 ARG 189 H 0.13 0.55 0.24 -0.55 8.46 8.83 3iweA1 ARG 189 HA -0.06 0.00 0.94 -0.75 4.34 4.46 3iweA1 ARG 189 HB2 0.01 0.00 -0.18 -0.04 1.90 1.69 3iweA1 ARG 189 HB3 0.05 0.00 0.02 -0.04 1.80 1.83 3iweA1 ARG 189 HG2 0.11 0.00 -0.20 -0.04 1.67 1.54 3iweA1 ARG 189 HG3 0.02 0.12 -0.35 -0.04 1.67 1.42 3iweA1 ARG 189 HD2 0.03 0.00 -0.15 -0.04 3.22 3.06 3iweA1 ARG 189 HD3 0.05 -0.17 -0.44 -0.04 3.22 2.62 3iweA1 PHE 190 H -0.07 0.51 0.17 -0.55 8.34 8.40 3iweA1 PHE 190 HA -0.01 0.07 0.48 -0.75 4.62 4.40 3iweA1 PHE 190 HB2 0.32 -0.04 0.13 -0.04 3.15 3.51 3iweA1 PHE 190 HB3 0.08 -0.03 -0.04 -0.04 3.06 3.03 3iweA1 PHE 190 HD2 0.08 -0.02 -0.02 -0.04 7.28 7.28 3iweA1 PHE 190 HE2 0.05 -0.02 -0.08 -0.04 7.38 7.30 3iweA1 PHE 190 HZ -0.02 -0.02 -0.09 -0.04 7.32 7.15 3iweA1 ASP 191 H 0.08 0.66 0.23 -0.55 8.40 8.82 3iweA1 ASP 191 HA 0.12 0.19 0.77 -0.75 4.63 4.94 3iweA1 ASP 191 HB2 0.10 -0.03 -0.09 -0.04 2.71 2.64 3iweA1 ASP 191 HB3 0.08 -0.00 -0.06 -0.04 2.70 2.68 3iweA1 TYR 192 H 0.28 0.12 -0.16 -0.55 8.29 7.98 3iweA1 TYR 192 HA -0.16 0.05 0.52 -0.75 4.56 4.22 3iweA1 TYR 192 HB2 0.01 -0.01 0.04 -0.04 3.06 3.06 3iweA1 TYR 192 HB3 -0.00 0.03 -0.07 -0.04 2.98 2.90 3iweA1 TYR 192 HD2 -0.23 0.01 -0.06 -0.04 7.15 6.83 3iweA1 TYR 192 HE2 0.16 0.01 -0.03 -0.04 6.85 6.94 3iweA1 SER 193 H 0.13 0.13 0.27 -0.55 8.46 8.44 3iweA1 SER 193 HA 0.14 0.21 0.50 -0.75 4.49 4.59 3iweA1 SER 193 HB2 0.02 0.02 0.18 -0.04 3.95 4.12 3iweA1 SER 193 HB3 0.09 0.17 0.20 -0.04 3.93 4.34 3iweA1 PRO 194 HA 0.03 0.15 0.46 -0.51 4.44 4.56 3iweA1 PRO 194 HB2 -0.08 -0.01 0.04 -0.04 2.28 2.20 3iweA1 PRO 194 HB3 -0.07 0.06 0.01 -0.04 2.02 1.98 3iweA1 PRO 194 HG2 -0.31 0.06 0.07 -0.04 2.03 1.81 3iweA1 PRO 194 HG3 -0.34 0.09 0.07 -0.04 2.03 1.81 3iweA1 PRO 194 HD2 -0.18 0.07 0.22 -0.04 3.68 3.75 3iweA1 PRO 194 HD3 -0.53 0.23 0.22 -0.04 3.65 3.53 3iweA1 GLU 195 H 0.02 0.14 -0.14 -0.55 8.60 8.08 3iweA1 GLU 195 HA 0.02 0.00 0.43 -0.75 4.29 3.99 3iweA1 GLU 195 HB2 -0.00 0.06 0.03 -0.04 2.09 2.13 3iweA1 GLU 195 HB3 -0.01 0.00 0.04 -0.04 1.99 1.98 3iweA1 GLU 195 HG2 0.01 -0.06 0.04 -0.04 2.34 2.29 3iweA1 GLU 195 HG3 0.05 0.06 -0.10 -0.04 2.34 2.30 3iweA1 PHE 196 H 0.25 0.07 -0.26 -0.55 8.34 7.85 3iweA1 PHE 196 HA 0.20 0.11 0.51 -0.75 4.62 4.68 3iweA1 PHE 196 HB2 0.13 0.05 0.22 -0.04 3.15 3.50 3iweA1 PHE 196 HB3 0.22 0.06 0.13 -0.04 3.06 3.44 3iweA1 PHE 196 HD2 0.25 0.04 -0.10 -0.04 7.28 7.43 3iweA1 PHE 196 HE2 0.37 -0.04 -0.03 -0.04 7.38 7.63 3iweA1 PHE 196 HZ -0.13 -0.02 -0.07 -0.04 7.32 7.06 3iweA1 LEU 197 H 0.23 0.51 -0.24 -0.55 8.37 8.33 3iweA1 LEU 197 HA 0.03 0.02 0.31 -0.75 4.35 3.95 3iweA1 LEU 197 HB2 -0.05 0.11 0.10 -0.04 1.64 1.76 3iweA1 LEU 197 HB3 -0.26 -0.02 -0.06 -0.04 1.64 1.26 3iweA1 LEU 197 HG 0.08 0.12 -0.15 -0.04 1.64 1.65 3iweA1 LEU 197 HD13 -0.10 -0.01 -0.17 -0.04 0.93 0.60 3iweA1 LEU 197 HD23 -0.68 -0.01 -0.10 -0.04 0.89 0.06 3iweA1 LEU 198 H 0.02 0.37 -0.22 -0.55 8.37 7.99 3iweA1 LEU 198 HA -0.14 0.02 0.39 -0.75 4.35 3.87 3iweA1 LEU 198 HB2 -0.00 0.03 0.12 -0.04 1.64 1.75 3iweA1 LEU 198 HB3 -0.04 0.02 -0.08 -0.04 1.64 1.50 3iweA1 LEU 198 HG -0.08 0.03 0.00 -0.04 1.64 1.54 3iweA1 LEU 198 HD13 -0.04 -0.02 -0.04 -0.04 0.93 0.78 3iweA1 LEU 198 HD23 -0.16 0.04 -0.13 -0.04 0.89 0.60 3iweA1 TRP 199 H 0.18 0.36 -0.26 -0.55 7.97 7.70 3iweA1 TRP 199 HA -0.11 0.05 0.36 -0.75 4.62 4.18 3iweA1 TRP 199 HB2 -0.21 -0.03 0.10 -0.04 3.23 3.04 3iweA1 TRP 199 HB3 -0.31 0.10 0.20 -0.04 3.23 3.18 3iweA1 TRP 199 HD1 -0.73 -0.03 -0.01 -0.04 7.22 6.41 3iweA1 TRP 199 HE1 -0.32 0.43 0.07 -0.04 10.20 10.35 3iweA1 TRP 199 HE3 -1.30 0.02 -0.02 -0.04 7.59 6.25 3iweA1 TRP 199 HZ2 -0.01 0.35 0.04 -0.04 7.44 7.78 3iweA1 TRP 199 HZ3 -0.87 -0.05 -0.06 -0.04 7.13 6.11 3iweA1 TRP 199 HH2 -0.82 -0.06 -0.07 -0.04 7.19 6.20 3iweA1 ALA 200 H 0.12 0.58 -0.09 -0.55 8.40 8.46 3iweA1 ALA 200 HA -0.02 0.04 0.28 -0.75 4.34 3.89 3iweA1 ALA 200 HB3 0.25 -0.04 0.02 -0.04 1.41 1.60 3iweA1 LEU 201 H -0.05 0.30 -0.43 -0.55 8.37 7.64 3iweA1 LEU 201 HA 0.12 0.15 0.69 -0.75 4.35 4.57 3iweA1 LEU 201 HB2 -0.27 0.10 0.01 -0.04 1.64 1.44 3iweA1 LEU 201 HB3 -0.41 -0.06 0.03 -0.04 1.64 1.16 3iweA1 LEU 201 HG -0.17 -0.06 -0.20 -0.04 1.64 1.16 3iweA1 LEU 201 HD13 -0.44 -0.03 -0.10 -0.04 0.93 0.32 3iweA1 LEU 201 HD23 0.19 0.01 -0.14 -0.04 0.89 0.92 3iweA1 ARG 202 H -0.16 0.41 -0.16 -0.55 8.46 8.00 3iweA1 ARG 202 HA -0.51 0.15 0.88 -0.75 4.34 4.11 3iweA1 ARG 202 HB2 -0.39 0.18 0.14 -0.04 1.90 1.79 3iweA1 ARG 202 HB3 -0.79 -0.09 0.17 -0.04 1.80 1.05 3iweA1 ARG 202 HG2 -2.22 0.03 -0.04 -0.04 1.67 -0.60 3iweA1 ARG 202 HG3 -0.64 -0.04 -0.26 -0.04 1.67 0.69 3iweA1 ARG 202 HD2 -0.45 -0.01 -0.09 -0.04 3.22 2.63 3iweA1 ARG 202 HD3 -0.73 -0.00 -0.03 -0.04 3.22 2.41 3iweA1 PRO 203 HA -1.65 0.09 0.57 -0.51 4.44 2.94 3iweA1 PRO 203 HB2 -0.28 0.02 0.04 -0.04 2.28 2.02 3iweA1 PRO 203 HB3 -0.99 0.05 0.04 -0.04 2.02 1.08 3iweA1 PRO 203 HG2 0.14 0.03 -0.15 -0.04 2.03 2.02 3iweA1 PRO 203 HG3 0.29 0.05 -0.05 -0.04 2.03 2.28 3iweA1 PRO 203 HD2 0.14 0.17 -0.41 -0.04 3.68 3.55 3iweA1 PRO 203 HD3 -0.01 0.19 -0.44 -0.04 3.65 3.34 3iweA1 PRO 204 HA -0.00 -0.00 0.41 -0.51 4.44 4.33 3iweA1 PRO 204 HB2 -0.02 -0.00 0.04 -0.04 2.28 2.26 3iweA1 PRO 204 HB3 -0.03 -0.02 0.04 -0.04 2.02 1.96 3iweA1 PRO 204 HG2 -0.08 -0.10 -0.22 -0.04 2.03 1.59 3iweA1 PRO 204 HG3 -0.10 0.06 0.00 -0.04 2.03 1.95 3iweA1 PRO 204 HD2 -0.39 0.09 0.18 -0.04 3.68 3.53 3iweA1 PRO 204 HD3 -0.74 0.17 0.20 -0.04 3.65 3.24 3iweA1 GLY 205 H -0.07 0.09 0.18 -0.55 8.43 8.09 3iweA1 GLY 205 HA2 -0.15 -0.03 0.33 -0.51 4.01 3.65 3iweA1 GLY 205 HA3 -0.01 0.08 0.48 -0.51 4.01 4.05 3iweA1 TRP 206 H 0.21 0.34 -0.18 -0.55 7.97 7.79 3iweA1 TRP 206 HA 0.06 0.04 0.43 -0.75 4.62 4.40 3iweA1 TRP 206 HB2 0.07 0.11 0.15 -0.04 3.23 3.52 3iweA1 TRP 206 HB3 0.01 0.14 0.06 -0.04 3.23 3.41 3iweA1 TRP 206 HD1 -0.11 0.31 -0.18 -0.04 7.22 7.20 3iweA1 TRP 206 HE1 -0.05 -0.05 -0.04 -0.04 10.20 10.02 3iweA1 TRP 206 HE3 -0.21 0.13 -0.49 -0.04 7.59 6.97 3iweA1 TRP 206 HZ2 -0.02 -0.03 -0.03 -0.04 7.44 7.32 3iweA1 TRP 206 HZ3 -0.06 -0.07 -0.13 -0.04 7.13 6.82 3iweA1 TRP 206 HH2 -0.01 -0.08 -0.03 -0.04 7.19 7.03 3iweA1 LEU 207 H 0.09 0.25 0.24 -0.55 8.37 8.40 3iweA1 LEU 207 HA -0.61 0.22 0.95 -0.75 4.35 4.16 3iweA1 LEU 207 HB2 -1.31 -0.02 0.10 -0.04 1.64 0.36 3iweA1 LEU 207 HB3 -0.76 -0.10 0.07 -0.04 1.64 0.80 3iweA1 LEU 207 HG -0.81 0.20 -0.14 -0.04 1.64 0.84 3iweA1 LEU 207 HD13 -1.54 -0.01 -0.01 -0.04 0.93 -0.67 3iweA1 LEU 207 HD23 -0.53 0.03 -0.02 -0.04 0.89 0.33 3iweA1 PRO 208 HA 0.16 0.13 0.39 -0.51 4.44 4.61 3iweA1 PRO 208 HB2 0.03 0.04 -0.03 -0.04 2.28 2.28 3iweA1 PRO 208 HB3 0.17 0.01 0.08 -0.04 2.02 2.24 3iweA1 PRO 208 HG2 -0.15 0.01 0.11 -0.04 2.03 1.96 3iweA1 PRO 208 HG3 -0.14 0.06 0.08 -0.04 2.03 1.99 3iweA1 PRO 208 HD2 -0.41 0.14 0.25 -0.04 3.68 3.61 3iweA1 PRO 208 HD3 -0.57 0.20 0.17 -0.04 3.65 3.41 3iweA1 GLN 209 H -0.19 0.15 -0.13 -0.55 8.47 7.75 3iweA1 GLN 209 HA 0.02 0.05 0.32 -0.75 4.36 4.00 3iweA1 GLN 209 HB2 -0.02 0.03 0.06 -0.04 2.15 2.18 3iweA1 GLN 209 HB3 -0.09 -0.02 0.07 -0.04 2.02 1.93 3iweA1 GLN 209 HG2 -0.42 0.02 -0.18 -0.04 2.40 1.79 3iweA1 GLN 209 HG3 -0.13 0.09 -0.08 -0.04 2.39 2.23 3iweA1 GLN 209 HE21 -0.32 -0.00 -0.01 -0.04 6.97 6.60 3iweA1 GLN 209 HE22 -0.27 0.09 -0.03 -0.04 7.69 7.44 3iweA1 TRP 210 H -0.00 0.25 -0.59 -0.55 7.97 7.08 3iweA1 TRP 210 HA -0.07 0.11 0.62 -0.75 4.62 4.52 3iweA1 TRP 210 HB2 -0.06 0.17 0.17 -0.04 3.23 3.48 3iweA1 TRP 210 HB3 0.01 -0.02 0.31 -0.04 3.23 3.49 3iweA1 TRP 210 HD1 -0.09 0.01 -0.39 -0.04 7.22 6.71 3iweA1 TRP 210 HE1 -0.09 0.31 -0.47 -0.04 10.20 9.90 3iweA1 TRP 210 HE3 0.03 0.12 -0.10 -0.04 7.59 7.60 3iweA1 TRP 210 HZ2 -0.07 0.06 0.02 -0.04 7.44 7.41 3iweA1 TRP 210 HZ3 0.01 0.01 -0.11 -0.04 7.13 7.00 3iweA1 TRP 210 HH2 -0.03 0.03 -0.06 -0.04 7.19 7.08 3iweA1 HIS 211 H 0.15 0.42 -0.32 -0.55 8.41 8.11 3iweA1 HIS 211 HA 0.10 0.13 0.91 -0.75 4.63 5.02 3iweA1 HIS 211 HB2 0.22 0.09 0.35 -0.04 3.26 3.89 3iweA1 HIS 211 HB3 0.37 -0.09 0.19 -0.04 3.20 3.63 3iweA1 HIS 211 HD2 0.25 0.11 -0.11 -0.04 6.97 7.18 3iweA1 HIS 211 HE1 -0.38 -0.07 -0.08 -0.04 7.75 7.18 3iweA1 CYS 212 H -0.28 0.65 0.12 -0.55 8.50 8.44 3iweA1 CYS 212 HA 0.13 0.06 0.49 -0.75 4.58 4.51 3iweA1 CYS 212 HB2 -0.04 0.08 -0.03 -0.04 2.97 2.93 3iweA1 CYS 212 HB3 -0.14 0.05 0.17 -0.04 2.97 3.01 3iweA1 GLY 213 H 0.28 0.49 0.42 -0.55 8.43 9.07 3iweA1 GLY 213 HA2 0.38 0.23 0.96 -0.51 4.01 5.07 3iweA1 GLY 213 HA3 0.31 0.00 0.42 -0.51 4.01 4.24 3iweA1 VAL 214 H 0.17 0.55 0.35 -0.55 8.24 8.76 3iweA1 VAL 214 HA 0.02 0.31 0.92 -0.75 4.13 4.62 3iweA1 VAL 214 HB -0.01 -0.13 0.07 -0.04 2.12 2.00 3iweA1 VAL 214 HG13 -0.19 0.00 -0.20 -0.04 0.97 0.54 3iweA1 VAL 214 HG23 -0.18 0.01 -0.26 -0.04 0.95 0.48 3iweA1 ARG 215 H 0.04 0.66 0.24 -0.55 8.46 8.85 3iweA1 ARG 215 HA 0.08 0.27 0.99 -0.75 4.34 4.93 3iweA1 ARG 215 HB2 0.05 -0.01 -0.14 -0.04 1.90 1.75 3iweA1 ARG 215 HB3 0.04 0.06 -0.25 -0.04 1.80 1.60 3iweA1 ARG 215 HG2 0.07 0.01 -0.26 -0.04 1.67 1.45 3iweA1 ARG 215 HG3 0.10 -0.09 -0.38 -0.04 1.67 1.25 3iweA1 ARG 215 HD2 0.06 -0.02 -0.14 -0.04 3.22 3.07 3iweA1 ARG 215 HD3 0.04 0.14 -0.07 -0.04 3.22 3.29 3iweA1 VAL 216 H 0.04 0.56 0.10 -0.55 8.24 8.39 3iweA1 VAL 216 HA -0.22 0.24 0.80 -0.75 4.13 4.19 3iweA1 VAL 216 HB -0.06 -0.23 0.14 -0.04 2.12 1.93 3iweA1 VAL 216 HG13 -0.24 -0.03 0.03 -0.04 0.97 0.69 3iweA1 VAL 216 HG23 0.02 0.07 0.01 -0.04 0.95 1.01 3iweA1 VAL 217 H -0.22 0.81 0.26 -0.55 8.24 8.54 3iweA1 VAL 217 HA -0.05 0.09 0.15 -0.75 4.13 3.57 3iweA1 VAL 217 HB -0.12 -0.05 0.07 -0.04 2.12 1.98 3iweA1 VAL 217 HG13 -0.04 0.00 -0.15 -0.04 0.97 0.74 3iweA1 VAL 217 HG23 -0.07 0.01 -0.34 -0.04 0.95 0.51 3iweA1 SER 218 H -0.12 0.06 -0.08 -0.55 8.46 7.78 3iweA1 SER 218 HA -0.05 0.14 0.39 -0.75 4.49 4.22 3iweA1 SER 218 HB2 -0.05 0.05 0.01 -0.04 3.95 3.92 3iweA1 SER 218 HB3 -0.07 0.00 0.08 -0.04 3.93 3.90 3iweA1 SER 219 H -0.07 0.00 -0.08 -0.55 8.46 7.77 3iweA1 SER 219 HA -0.02 0.18 0.48 -0.75 4.49 4.36 3iweA1 SER 219 HB2 -0.02 0.05 0.08 -0.04 3.95 4.02 3iweA1 SER 219 HB3 -0.04 0.01 0.07 -0.04 3.93 3.92 3iweA1 ARG 220 H -0.03 0.34 -0.35 -0.55 8.46 7.87 3iweA1 ARG 220 HA 0.00 0.18 0.21 -0.75 4.34 3.98 3iweA1 ARG 220 HB2 0.01 0.18 0.25 -0.04 1.90 2.29 3iweA1 ARG 220 HB3 0.02 -0.09 0.12 -0.04 1.80 1.81 3iweA1 ARG 220 HG2 -0.00 0.07 -0.40 -0.04 1.67 1.29 3iweA1 ARG 220 HG3 0.01 -0.07 -0.07 -0.04 1.67 1.49 3iweA1 ARG 220 HD2 -0.01 0.15 -0.12 -0.04 3.22 3.20 3iweA1 ARG 220 HD3 -0.00 0.01 -0.05 -0.04 3.22 3.14 3iweA1 LYS 221 H -0.01 -0.07 -0.35 -0.55 8.42 7.44 3iweA1 LYS 221 HA 0.02 0.06 0.27 -0.75 4.32 3.92 3iweA1 LYS 221 HB2 -0.01 0.01 0.02 -0.04 1.87 1.85 3iweA1 LYS 221 HB3 -0.01 -0.10 0.03 -0.04 1.79 1.67 3iweA1 LYS 221 HG2 0.02 0.20 -0.21 -0.04 1.46 1.43 3iweA1 LYS 221 HG3 0.02 0.01 0.01 -0.04 1.46 1.45 3iweA1 LYS 221 HD2 -0.03 -0.01 -0.03 -0.04 1.69 1.58 3iweA1 LYS 221 HD3 -0.09 -0.06 -0.07 -0.04 1.68 1.41 3iweA1 LYS 221 HE2 -0.09 -0.03 -0.03 -0.04 2.99 2.80 3iweA1 LYS 221 HE3 -0.06 0.05 -0.04 -0.04 2.99 2.89 3iweA1 LEU 222 H 0.04 0.11 0.20 -0.55 8.37 8.17 3iweA1 LEU 222 HA 0.07 0.17 0.74 -0.75 4.35 4.58 3iweA1 LEU 222 HB2 0.04 0.01 0.11 -0.04 1.64 1.77 3iweA1 LEU 222 HB3 0.04 -0.01 0.14 -0.04 1.64 1.78 3iweA1 LEU 222 HG 0.08 -0.03 -0.14 -0.04 1.64 1.51 3iweA1 LEU 222 HD13 0.12 0.04 0.03 -0.04 0.93 1.09 3iweA1 LEU 222 HD23 -0.04 0.01 -0.17 -0.04 0.89 0.65 3iweA1 VAL 223 H 0.09 0.72 0.46 -0.55 8.24 8.96 3iweA1 VAL 223 HA 0.14 0.18 0.96 -0.75 4.13 4.65 3iweA1 VAL 223 HB 0.05 -0.10 0.10 -0.04 2.12 2.13 3iweA1 VAL 223 HG13 -0.02 0.01 -0.28 -0.04 0.97 0.64 3iweA1 VAL 223 HG23 0.14 0.02 -0.21 -0.04 0.95 0.86 3iweA1 GLY 224 H 0.11 0.27 0.33 -0.55 8.43 8.59 3iweA1 GLY 224 HA2 0.11 0.34 0.76 -0.51 4.01 4.71 3iweA1 GLY 224 HA3 0.05 -0.03 0.40 -0.51 4.01 3.92 3iweA1 PHE 225 H 0.19 0.55 0.40 -0.55 8.34 8.93 3iweA1 PHE 225 HA 0.11 0.31 0.80 -0.75 4.62 5.08 3iweA1 PHE 225 HB2 0.04 -0.05 -0.19 -0.04 3.15 2.91 3iweA1 PHE 225 HB3 0.03 0.04 -0.01 -0.04 3.06 3.08 3iweA1 PHE 225 HD2 0.05 0.09 -0.15 -0.04 7.28 7.23 3iweA1 PHE 225 HE2 0.00 -0.03 -0.23 -0.04 7.38 7.08 3iweA1 PHE 225 HZ -0.10 0.01 -0.04 -0.04 7.32 7.14 3iweA1 ILE 226 H -0.77 0.62 0.33 -0.55 8.25 7.87 3iweA1 ILE 226 HA -0.13 0.10 0.19 -0.75 4.18 3.58 3iweA1 ILE 226 HB -0.05 -0.02 0.01 -0.04 1.89 1.79 3iweA1 ILE 226 HG12 -0.13 0.10 -0.03 -0.04 1.49 1.40 3iweA1 ILE 226 HG13 -0.04 -0.05 0.04 -0.04 1.21 1.11 3iweA1 ILE 226 HG23 -0.12 0.04 -0.11 -0.04 0.93 0.71 3iweA1 ILE 226 HD13 -0.09 -0.00 -0.16 -0.04 0.88 0.58 3iweA1 SER 227 H -0.09 0.35 0.25 -0.55 8.46 8.42 3iweA1 SER 227 HA -0.11 0.38 1.15 -0.75 4.49 5.16 3iweA1 SER 227 HB2 0.27 0.13 0.14 -0.04 3.95 4.45 3iweA1 SER 227 HB3 0.05 -0.09 -0.12 -0.04 3.93 3.73 3iweA1 ALA 228 H 0.12 0.61 0.40 -0.55 8.40 8.98 3iweA1 ALA 228 HA -0.10 0.30 0.87 -0.75 4.34 4.65 3iweA1 ALA 228 HB3 -0.68 -0.03 0.02 -0.04 1.41 0.68 3iweA1 ILE 229 H 0.04 0.43 0.32 -0.55 8.25 8.49 3iweA1 ILE 229 HA 0.44 0.17 0.68 -0.75 4.18 4.72 3iweA1 ILE 229 HB 0.29 0.10 0.06 -0.04 1.89 2.29 3iweA1 ILE 229 HG12 0.16 -0.02 0.02 -0.04 1.49 1.61 3iweA1 ILE 229 HG13 0.15 -0.14 -0.04 -0.04 1.21 1.14 3iweA1 ILE 229 HG23 0.31 0.03 -0.03 -0.04 0.93 1.20 3iweA1 ILE 229 HD13 0.28 0.05 -0.02 -0.04 0.88 1.15 3iweA1 PRO 230 HA 0.17 0.19 0.66 -0.51 4.44 4.95 3iweA1 PRO 230 HB2 0.19 -0.04 -0.01 -0.04 2.28 2.38 3iweA1 PRO 230 HB3 0.40 0.03 0.08 -0.04 2.02 2.49 3iweA1 PRO 230 HG2 0.19 0.11 0.03 -0.04 2.03 2.32 3iweA1 PRO 230 HG3 0.18 0.16 -0.10 -0.04 2.03 2.22 3iweA1 PRO 230 HD2 0.32 0.11 0.04 -0.04 3.68 4.11 3iweA1 PRO 230 HD3 0.54 0.11 0.04 -0.04 3.65 4.29 3iweA1 ALA 231 H 0.10 0.69 0.23 -0.55 8.40 8.88 3iweA1 ALA 231 HA 0.13 0.05 0.50 -0.75 4.34 4.27 3iweA1 ALA 231 HB3 0.08 0.02 -0.19 -0.04 1.41 1.27 3iweA1 ASN 232 H 0.09 0.18 0.15 -0.55 8.53 8.40 3iweA1 ASN 232 HA 0.04 0.22 1.02 -0.75 4.76 5.29 3iweA1 ASN 232 HB2 0.07 0.17 0.24 -0.04 2.88 3.32 3iweA1 ASN 232 HB3 0.06 0.01 -0.01 -0.04 2.79 2.80 3iweA1 ASN 232 HD21 0.06 -0.00 -0.03 -0.04 7.03 7.02 3iweA1 ASN 232 HD22 0.08 0.02 0.04 -0.04 7.74 7.84 3iweA1 ILE 233 H 0.00 0.71 0.28 -0.55 8.25 8.69 3iweA1 ILE 233 HA 0.03 0.22 0.92 -0.75 4.18 4.60 3iweA1 ILE 233 HB -0.06 0.01 -0.00 -0.04 1.89 1.80 3iweA1 ILE 233 HG12 0.02 -0.01 -0.51 -0.04 1.49 0.95 3iweA1 ILE 233 HG13 0.01 -0.03 -0.23 -0.04 1.21 0.92 3iweA1 ILE 233 HG23 -0.05 0.00 -0.31 -0.04 0.93 0.53 3iweA1 ILE 233 HD13 0.03 0.01 -0.25 -0.04 0.88 0.63 3iweA1 HIS 234 H 0.11 0.63 0.18 -0.55 8.41 8.78 3iweA1 HIS 234 HA -0.04 0.19 0.94 -0.75 4.63 4.96 3iweA1 HIS 234 HB2 0.00 -0.08 -0.10 -0.04 3.26 3.04 3iweA1 HIS 234 HB3 0.00 -0.03 -0.01 -0.04 3.20 3.12 3iweA1 HIS 234 HD2 0.02 0.01 -0.19 -0.04 6.97 6.76 3iweA1 HIS 234 HE1 0.03 -0.08 -0.21 -0.04 7.75 7.44 3iweA1 ILE 235 H -0.32 0.82 0.21 -0.55 8.25 8.40 3iweA1 ILE 235 HA -0.14 0.36 1.00 -0.75 4.18 4.64 3iweA1 ILE 235 HB -0.15 -0.04 -0.11 -0.04 1.89 1.56 3iweA1 ILE 235 HG12 0.18 -0.05 -0.11 -0.04 1.49 1.47 3iweA1 ILE 235 HG13 0.34 -0.02 -0.27 -0.04 1.21 1.22 3iweA1 ILE 235 HG23 -0.50 -0.01 -0.03 -0.04 0.93 0.34 3iweA1 ILE 235 HD13 -0.05 0.04 -0.01 -0.04 0.88 0.81 3iweA1 TYR 236 H -0.30 0.63 0.27 -0.55 8.29 8.34 3iweA1 TYR 236 HA 0.04 0.04 0.35 -0.75 4.56 4.24 3iweA1 TYR 236 HB2 0.11 0.09 0.10 -0.04 3.06 3.32 3iweA1 TYR 236 HB3 -0.06 -0.06 0.22 -0.04 2.98 3.04 3iweA1 TYR 236 HD2 -0.07 -0.01 -0.05 -0.04 7.15 6.98 3iweA1 TYR 236 HE2 -0.19 0.04 -0.03 -0.04 6.85 6.63 3iweA1 ASP 237 H 0.10 0.10 0.20 -0.55 8.40 8.24 3iweA1 ASP 237 HA 0.03 0.21 0.72 -0.75 4.63 4.83 3iweA1 ASP 237 HB2 -0.02 -0.00 0.12 -0.04 2.71 2.77 3iweA1 ASP 237 HB3 0.03 -0.02 0.20 -0.04 2.70 2.87 3iweA1 THR 238 H -0.16 0.56 -0.37 -0.55 8.28 7.76 3iweA1 THR 238 HA 0.02 0.13 0.94 -0.75 4.39 4.72 3iweA1 THR 238 HB 0.05 0.06 0.04 -0.04 4.32 4.42 3iweA1 THR 238 HG23 0.02 -0.01 -0.19 -0.04 1.22 1.00 3iweA1 GLU 239 H 0.03 0.17 0.13 -0.55 8.60 8.38 3iweA1 GLU 239 HA -0.03 0.33 1.01 -0.75 4.29 4.86 3iweA1 GLU 239 HB2 0.27 0.01 -0.04 -0.04 2.09 2.28 3iweA1 GLU 239 HB3 0.08 -0.05 0.07 -0.04 1.99 2.06 3iweA1 GLU 239 HG2 0.04 0.01 -0.30 -0.04 2.34 2.05 3iweA1 GLU 239 HG3 0.10 0.02 -0.32 -0.04 2.34 2.09 3iweA1 LYS 240 H -0.11 0.72 0.26 -0.55 8.42 8.73 3iweA1 LYS 240 HA -0.06 0.13 0.91 -0.75 4.32 4.55 3iweA1 LYS 240 HB2 -0.29 -0.00 -0.03 -0.04 1.87 1.50 3iweA1 LYS 240 HB3 -0.14 0.10 -0.06 -0.04 1.79 1.64 3iweA1 LYS 240 HG2 -0.57 -0.05 -0.38 -0.04 1.46 0.42 3iweA1 LYS 240 HG3 -1.05 0.01 -0.11 -0.04 1.46 0.27 3iweA1 LYS 240 HD2 -0.06 0.09 0.04 -0.04 1.69 1.71 3iweA1 LYS 240 HD3 -0.10 -0.02 -0.06 -0.04 1.68 1.45 3iweA1 LYS 240 HE2 0.09 0.01 -0.01 -0.04 2.99 3.04 3iweA1 LYS 240 HE3 0.01 0.05 0.07 -0.04 2.99 3.08 3iweA1 LYS 241 H 0.03 0.14 0.16 -0.55 8.42 8.20 3iweA1 LYS 241 HA 0.04 0.06 0.87 -0.75 4.32 4.54 3iweA1 LYS 241 HB2 0.06 -0.04 0.14 -0.04 1.87 1.98 3iweA1 LYS 241 HB3 0.07 0.00 0.21 -0.04 1.79 2.03 3iweA1 LYS 241 HG2 0.08 0.00 -0.01 -0.04 1.46 1.50 3iweA1 LYS 241 HG3 0.09 0.05 -0.18 -0.04 1.46 1.37 3iweA1 LYS 241 HD2 0.07 0.01 0.02 -0.04 1.69 1.75 3iweA1 LYS 241 HD3 0.08 -0.07 -0.02 -0.04 1.68 1.62 3iweA1 MET 242 H 0.04 0.68 0.39 -0.55 8.47 9.03 3iweA1 MET 242 HA 0.02 0.21 0.86 -0.75 4.52 4.85 3iweA1 MET 242 HB2 0.01 0.02 -0.06 -0.04 2.15 2.08 3iweA1 MET 242 HB3 0.02 -0.04 -0.00 -0.04 2.03 1.97 3iweA1 MET 242 HG2 -0.01 0.03 -0.32 -0.04 2.63 2.29 3iweA1 MET 242 HG3 -0.06 0.03 -0.43 -0.04 2.56 2.06 3iweA1 MET 242 HE3 -0.33 0.01 -0.15 -0.04 2.10 1.58 3iweA1 VAL 243 H -0.04 0.35 0.36 -0.55 8.24 8.35 3iweA1 VAL 243 HA -0.04 0.23 0.72 -0.75 4.13 4.29 3iweA1 VAL 243 HB -0.34 0.01 0.04 -0.04 2.12 1.78 3iweA1 VAL 243 HG13 -0.65 -0.01 -0.19 -0.04 0.97 0.08 3iweA1 VAL 243 HG23 -0.30 -0.00 -0.10 -0.04 0.95 0.50 3iweA1 GLU 244 H 0.00 0.67 0.28 -0.55 8.60 9.01 3iweA1 GLU 244 HA 0.04 0.30 1.00 -0.75 4.29 4.88 3iweA1 GLU 244 HB2 0.05 0.02 0.09 -0.04 2.09 2.20 3iweA1 GLU 244 HB3 0.02 -0.03 -0.02 -0.04 1.99 1.92 3iweA1 GLU 244 HG2 0.03 -0.00 -0.10 -0.04 2.34 2.23 3iweA1 GLU 244 HG3 0.04 -0.03 -0.29 -0.04 2.34 2.01 3iweA1 ILE 245 H 0.06 0.48 0.31 -0.55 8.25 8.56 3iweA1 ILE 245 HA -0.05 0.40 1.08 -0.75 4.18 4.86 3iweA1 ILE 245 HB -0.02 -0.07 0.09 -0.04 1.89 1.86 3iweA1 ILE 245 HG12 -0.07 -0.00 -0.15 -0.04 1.49 1.22 3iweA1 ILE 245 HG13 -0.20 -0.04 -0.11 -0.04 1.21 0.82 3iweA1 ILE 245 HG23 -0.10 0.00 -0.06 -0.04 0.93 0.73 3iweA1 ILE 245 HD13 -0.25 0.02 -0.14 -0.04 0.88 0.47 3iweA1 ASN 246 H 0.03 0.60 0.33 -0.55 8.53 8.94 3iweA1 ASN 246 HA -0.05 0.08 0.75 -0.75 4.76 4.78 3iweA1 ASN 246 HB2 -0.05 0.05 -0.42 -0.04 2.88 2.42 3iweA1 ASN 246 HB3 -0.00 0.07 -0.16 -0.04 2.79 2.66 3iweA1 ASN 246 HD21 -0.36 -0.19 -0.06 -0.04 7.03 6.38 3iweA1 ASN 246 HD22 -0.18 0.09 -0.09 -0.04 7.74 7.51 3iweA1 PHE 247 H -0.23 0.14 0.13 -0.55 8.34 7.83 3iweA1 PHE 247 HA -0.09 0.04 0.24 -0.75 4.62 4.05 3iweA1 PHE 247 HB2 0.18 0.15 -0.22 -0.04 3.15 3.22 3iweA1 PHE 247 HB3 -0.02 0.01 0.04 -0.04 3.06 3.05 3iweA1 PHE 247 HD2 -0.44 0.04 -0.19 -0.04 7.28 6.66 3iweA1 PHE 247 HE2 -1.03 0.04 -0.11 -0.04 7.38 6.24 3iweA1 PHE 247 HZ -0.22 0.01 -0.08 -0.04 7.32 7.00 3iweA1 LEU 248 H 0.18 -0.01 -0.27 -0.55 8.37 7.73 3iweA1 LEU 248 HA 0.12 0.30 0.72 -0.75 4.35 4.74 3iweA1 LEU 248 HB2 0.05 0.02 0.04 -0.04 1.64 1.71 3iweA1 LEU 248 HB3 0.13 -0.06 0.09 -0.04 1.64 1.76 3iweA1 LEU 248 HG 0.10 -0.02 -0.29 -0.04 1.64 1.39 3iweA1 LEU 248 HD13 0.02 0.01 -0.01 -0.04 0.93 0.91 3iweA1 LEU 248 HD23 0.05 -0.02 -0.07 -0.04 0.89 0.81 3iweA1 CYS 249 H 0.17 0.60 0.34 -0.55 8.50 9.08 3iweA1 CYS 249 HA 0.22 0.08 0.72 -0.75 4.58 4.85 3iweA1 CYS 249 HB2 0.33 0.02 -0.44 -0.04 2.97 2.84 3iweA1 CYS 249 HB3 0.20 -0.03 -0.11 -0.04 2.97 2.99 3iweA1 VAL 250 H 0.10 0.29 0.11 -0.55 8.24 8.19 3iweA1 VAL 250 HA 0.07 0.23 0.96 -0.75 4.13 4.63 3iweA1 VAL 250 HB 0.03 -0.05 0.05 -0.04 2.12 2.11 3iweA1 VAL 250 HG13 -0.01 0.04 -0.21 -0.04 0.97 0.75 3iweA1 VAL 250 HG23 -0.00 -0.04 -0.16 -0.04 0.95 0.70 3iweA1 HIS 251 H 0.15 0.66 0.22 -0.55 8.41 8.89 3iweA1 HIS 251 HA 0.04 0.09 0.41 -0.75 4.63 4.41 3iweA1 HIS 251 HB2 0.03 0.12 0.23 -0.04 3.26 3.60 3iweA1 HIS 251 HB3 0.02 -0.09 0.09 -0.04 3.20 3.17 3iweA1 HIS 251 HD2 0.03 0.12 0.05 -0.04 6.97 7.13 3iweA1 HIS 251 HE1 0.02 0.04 0.01 -0.04 7.75 7.78 3iweA1 LYS 252 H -0.35 0.22 0.21 -0.55 8.42 7.94 3iweA1 LYS 252 HA 0.01 0.10 0.42 -0.75 4.32 4.08 3iweA1 LYS 252 HB2 -0.09 -0.03 0.16 -0.04 1.87 1.87 3iweA1 LYS 252 HB3 -0.00 0.01 0.06 -0.04 1.79 1.82 3iweA1 LYS 252 HG2 -0.03 -0.00 0.14 -0.04 1.46 1.52 3iweA1 LYS 252 HG3 -0.11 0.05 0.20 -0.04 1.46 1.56 3iweA1 LYS 252 HD2 -0.07 0.06 0.10 -0.04 1.69 1.74 3iweA1 LYS 252 HD3 -0.03 -0.06 0.06 -0.04 1.68 1.61 3iweA1 LYS 252 HE2 -0.03 -0.04 0.06 -0.04 2.99 2.93 3iweA1 LYS 252 HE3 -0.04 0.17 0.09 -0.04 2.99 3.18 3iweA1 LYS 253 H 0.60 0.06 -0.28 -0.55 8.42 8.25 3iweA1 LYS 253 HA 0.09 0.13 0.42 -0.75 4.32 4.21 3iweA1 LYS 253 HB2 0.09 -0.02 -0.00 -0.04 1.87 1.89 3iweA1 LYS 253 HB3 0.06 0.03 0.08 -0.04 1.79 1.92 3iweA1 LYS 253 HG2 0.09 0.04 0.01 -0.04 1.46 1.57 3iweA1 LYS 253 HG3 0.25 -0.05 0.01 -0.04 1.46 1.63 3iweA1 LEU 254 H 0.12 0.56 -0.46 -0.55 8.37 8.04 3iweA1 LEU 254 HA 0.00 0.21 0.85 -0.75 4.35 4.66 3iweA1 LEU 254 HB2 0.01 0.10 0.02 -0.04 1.64 1.73 3iweA1 LEU 254 HB3 -0.12 -0.11 0.11 -0.04 1.64 1.48 3iweA1 LEU 254 HG 0.00 -0.06 -0.13 -0.04 1.64 1.41 3iweA1 LEU 254 HD13 -0.36 0.00 -0.06 -0.04 0.93 0.47 3iweA1 LEU 254 HD23 0.05 0.04 -0.10 -0.04 0.89 0.83 3iweA1 ARG 255 H 0.03 0.37 -0.18 -0.55 8.46 8.13 3iweA1 ARG 255 HA -0.00 -0.09 0.35 -0.75 4.34 3.85 3iweA1 ARG 255 HB2 0.01 0.11 0.10 -0.04 1.90 2.08 3iweA1 ARG 255 HB3 0.01 -0.09 0.08 -0.04 1.80 1.75 3iweA1 ARG 255 HG2 0.03 0.10 0.01 -0.04 1.67 1.76 3iweA1 ARG 255 HG3 0.01 0.01 0.12 -0.04 1.67 1.78 3iweA1 ARG 255 HD2 0.01 -0.05 0.04 -0.04 3.22 3.19 3iweA1 ARG 255 HD3 0.02 -0.15 0.00 -0.04 3.22 3.05 3iweA1 SER 256 H -0.01 0.06 0.20 -0.55 8.46 8.16 3iweA1 SER 256 HA -0.01 -0.07 0.38 -0.75 4.49 4.04 3iweA1 SER 256 HB2 0.00 0.23 -0.01 -0.04 3.95 4.14 3iweA1 SER 256 HB3 0.00 -0.01 0.20 -0.04 3.93 4.09 3iweA1 LYS 257 H -0.04 0.07 -0.17 -0.55 8.42 7.73 3iweA1 LYS 257 HA -0.02 0.25 0.83 -0.75 4.32 4.61 3iweA1 LYS 257 HB2 -0.07 0.09 0.02 -0.04 1.87 1.87 3iweA1 LYS 257 HB3 -0.05 -0.03 0.14 -0.04 1.79 1.81 3iweA1 LYS 257 HG2 -0.01 -0.01 -0.07 -0.04 1.46 1.32 3iweA1 LYS 257 HG3 -0.02 0.20 -0.43 -0.04 1.46 1.17 3iweA1 ARG 258 H -0.04 0.04 -0.11 -0.55 8.46 7.79 3iweA1 ARG 258 HA -0.08 -0.06 0.29 -0.75 4.34 3.74 3iweA1 ARG 258 HB2 -0.06 0.19 0.10 -0.04 1.90 2.10 3iweA1 ARG 258 HB3 -0.07 -0.04 0.14 -0.04 1.80 1.79 3iweA1 ARG 258 HG2 -0.02 0.04 -0.36 -0.04 1.67 1.29 3iweA1 ARG 258 HG3 -0.02 0.04 -0.08 -0.04 1.67 1.58 3iweA1 ARG 258 HD2 -0.02 -0.08 -0.04 -0.04 3.22 3.04 3iweA1 ARG 258 HD3 -0.00 0.06 -0.05 -0.04 3.22 3.19 3iweA1 VAL 259 H -0.09 0.02 -0.20 -0.55 8.24 7.42 3iweA1 VAL 259 HA -0.14 0.21 0.63 -0.75 4.13 4.08 3iweA1 VAL 259 HB -0.12 -0.04 0.03 -0.04 2.12 1.96 3iweA1 VAL 259 HG13 -0.18 0.01 -0.11 -0.04 0.97 0.65 3iweA1 VAL 259 HG23 -0.23 0.03 -0.06 -0.04 0.95 0.65 3iweA1 ALA 260 H -0.10 0.01 -0.04 -0.55 8.40 7.73 3iweA1 ALA 260 HA -0.09 0.09 0.28 -0.75 4.34 3.86 3iweA1 ALA 260 HB3 -0.08 0.02 0.03 -0.04 1.41 1.34 3iweA1 PRO 261 HA -1.21 0.05 0.38 -0.51 4.44 3.14 3iweA1 PRO 261 HB2 -0.36 0.16 -0.07 -0.04 2.28 1.97 3iweA1 PRO 261 HB3 -0.99 0.05 0.01 -0.04 2.02 1.05 3iweA1 PRO 261 HG2 -0.24 0.07 -0.00 -0.04 2.03 1.82 3iweA1 PRO 261 HG3 -0.58 -0.00 -0.01 -0.04 2.03 1.40 3iweA1 PRO 261 HD2 -0.20 0.06 -0.45 -0.04 3.68 3.04 3iweA1 PRO 261 HD3 -0.22 0.02 0.00 -0.04 3.65 3.41 3iweA1 VAL 262 H -0.19 0.30 -0.44 -0.55 8.24 7.36 3iweA1 VAL 262 HA -0.13 0.04 0.43 -0.75 4.13 3.72 3iweA1 VAL 262 HB 0.00 0.06 0.05 -0.04 2.12 2.20 3iweA1 VAL 262 HG13 0.29 -0.00 -0.16 -0.04 0.97 1.06 3iweA1 VAL 262 HG23 -0.07 0.04 0.06 -0.04 0.95 0.95 3iweA1 LEU 263 H -0.03 0.47 -0.07 -0.55 8.37 8.19 3iweA1 LEU 263 HA 0.26 0.04 0.40 -0.75 4.35 4.30 3iweA1 LEU 263 HB2 -0.03 0.07 0.11 -0.04 1.64 1.74 3iweA1 LEU 263 HB3 0.01 -0.01 -0.11 -0.04 1.64 1.49 3iweA1 LEU 263 HG 0.08 0.00 -0.09 -0.04 1.64 1.59 3iweA1 LEU 263 HD13 0.03 -0.01 -0.11 -0.04 0.93 0.79 3iweA1 LEU 263 HD23 0.25 -0.01 -0.24 -0.04 0.89 0.85 3iweA1 ILE 264 H -0.21 0.58 -0.17 -0.55 8.25 7.90 3iweA1 ILE 264 HA -0.17 0.03 0.36 -0.75 4.18 3.65 3iweA1 ILE 264 HB -0.46 0.05 0.07 -0.04 1.89 1.51 3iweA1 ILE 264 HG12 -0.09 -0.01 -0.07 -0.04 1.49 1.28 3iweA1 ILE 264 HG13 -0.16 0.03 -0.03 -0.04 1.21 1.01 3iweA1 ILE 264 HG23 -0.11 -0.00 -0.18 -0.04 0.93 0.60 3iweA1 ILE 264 HD13 -0.18 -0.03 -0.18 -0.04 0.88 0.44 3iweA1 ARG 265 H -0.24 0.62 -0.11 -0.55 8.46 8.18 3iweA1 ARG 265 HA -0.14 0.03 0.44 -0.75 4.34 3.91 3iweA1 ARG 265 HB2 -0.45 0.09 0.16 -0.04 1.90 1.66 3iweA1 ARG 265 HB3 -0.89 -0.05 0.01 -0.04 1.80 0.82 3iweA1 ARG 265 HG2 -0.05 -0.02 0.01 -0.04 1.67 1.57 3iweA1 ARG 265 HG3 -0.06 0.11 0.05 -0.04 1.67 1.73 3iweA1 ARG 265 HD2 -0.30 -0.01 -0.05 -0.04 3.22 2.82 3iweA1 ARG 265 HD3 -0.46 -0.03 -0.01 -0.04 3.22 2.68 3iweA1 GLU 266 H -0.09 0.60 -0.24 -0.55 8.60 8.33 3iweA1 GLU 266 HA 0.06 -0.02 0.45 -0.75 4.29 4.02 3iweA1 GLU 266 HB2 -0.20 -0.00 0.08 -0.04 2.09 1.92 3iweA1 GLU 266 HB3 -0.34 0.10 0.11 -0.04 1.99 1.82 3iweA1 GLU 266 HG2 -2.26 0.00 -0.06 -0.04 2.34 -0.02 3iweA1 GLU 266 HG3 -0.64 0.03 -0.22 -0.04 2.34 1.47 3iweA1 ILE 267 H -0.17 0.60 -0.11 -0.55 8.25 8.02 3iweA1 ILE 267 HA -0.20 0.05 0.47 -0.75 4.18 3.75 3iweA1 ILE 267 HB -0.18 0.04 0.02 -0.04 1.89 1.73 3iweA1 ILE 267 HG12 -0.26 0.01 -0.25 -0.04 1.49 0.95 3iweA1 ILE 267 HG13 -0.40 -0.04 -0.09 -0.04 1.21 0.63 3iweA1 ILE 267 HG23 -0.24 0.02 -0.07 -0.04 0.93 0.60 3iweA1 ILE 267 HD13 -0.14 0.01 -0.04 -0.04 0.88 0.67 3iweA1 THR 268 H -0.23 0.55 -0.25 -0.55 8.28 7.79 3iweA1 THR 268 HA -0.45 0.02 0.34 -0.75 4.39 3.55 3iweA1 THR 268 HB -0.20 0.11 0.13 -0.04 4.32 4.33 3iweA1 THR 268 HG23 -0.49 -0.02 -0.11 -0.04 1.22 0.56 3iweA1 ARG 269 H -0.09 0.57 -0.14 -0.55 8.46 8.25 3iweA1 ARG 269 HA 0.01 -0.04 0.44 -0.75 4.34 3.99 3iweA1 ARG 269 HB2 0.18 0.04 0.13 -0.04 1.90 2.21 3iweA1 ARG 269 HB3 -0.04 0.12 0.12 -0.04 1.80 1.96 3iweA1 ARG 269 HG2 -0.03 0.02 -0.18 -0.04 1.67 1.44 3iweA1 ARG 269 HG3 0.01 -0.14 0.02 -0.04 1.67 1.51 3iweA1 ARG 269 HD2 -0.21 0.07 -0.26 -0.04 3.22 2.79 3iweA1 ARG 269 HD3 -0.39 -0.09 -0.06 -0.04 3.22 2.64 3iweA1 ARG 270 H -0.10 0.57 -0.16 -0.55 8.46 8.22 3iweA1 ARG 270 HA 0.04 0.01 0.33 -0.75 4.34 3.97 3iweA1 ARG 270 HB2 0.03 0.08 0.05 -0.04 1.90 2.02 3iweA1 ARG 270 HB3 0.26 -0.08 -0.06 -0.04 1.80 1.88 3iweA1 ARG 270 HG2 -0.07 -0.07 -0.03 -0.04 1.67 1.47 3iweA1 ARG 270 HG3 -0.14 0.24 0.05 -0.04 1.67 1.77 3iweA1 ARG 270 HD2 -0.06 0.02 -0.05 -0.04 3.22 3.08 3iweA1 ARG 270 HD3 0.00 -0.00 -0.02 -0.04 3.22 3.17 3iweA1 VAL 271 H -0.17 0.49 -0.33 -0.55 8.24 7.67 3iweA1 VAL 271 HA 0.19 0.01 0.48 -0.75 4.13 4.06 3iweA1 VAL 271 HB -0.37 0.11 0.11 -0.04 2.12 1.92 3iweA1 VAL 271 HG13 -0.29 0.03 -0.19 -0.04 0.97 0.48 3iweA1 VAL 271 HG23 -1.03 0.02 -0.07 -0.04 0.95 -0.18 3iweA1 HIS 272 H -0.16 0.69 0.02 -0.55 8.41 8.41 3iweA1 HIS 272 HA -0.52 0.15 0.45 -0.75 4.63 3.96 3iweA1 HIS 272 HB2 -0.02 0.13 0.20 -0.04 3.26 3.54 3iweA1 HIS 272 HB3 0.01 -0.14 -0.04 -0.04 3.20 2.99 3iweA1 HIS 272 HD2 0.12 -0.10 -0.04 -0.04 6.97 6.91 3iweA1 HIS 272 HE1 0.31 0.03 0.01 -0.04 7.75 8.05 3iweA1 LEU 273 H 0.08 0.49 -0.35 -0.55 8.37 8.04 3iweA1 LEU 273 HA 0.05 -0.04 0.34 -0.75 4.35 3.95 3iweA1 LEU 273 HB2 0.06 0.20 0.05 -0.04 1.64 1.91 3iweA1 LEU 273 HB3 0.02 -0.07 0.00 -0.04 1.64 1.55 3iweA1 LEU 273 HG 0.03 0.14 -0.03 -0.04 1.64 1.74 3iweA1 LEU 273 HD13 -0.01 -0.01 -0.06 -0.04 0.93 0.81 3iweA1 LEU 273 HD23 0.02 -0.02 -0.06 -0.04 0.89 0.78 3iweA1 GLU 274 H 0.11 0.41 -0.54 -0.55 8.60 8.04 3iweA1 GLU 274 HA 0.02 0.08 0.61 -0.75 4.29 4.24 3iweA1 GLU 274 HB2 0.40 0.15 0.11 -0.04 2.09 2.71 3iweA1 GLU 274 HB3 0.10 -0.06 0.15 -0.04 1.99 2.14 3iweA1 GLU 274 HG2 0.08 0.08 -0.04 -0.04 2.34 2.42 3iweA1 GLU 274 HG3 -0.21 -0.04 0.01 -0.04 2.34 2.05 3iweA1 GLY 275 H -0.05 0.52 -0.39 -0.55 8.43 7.96 3iweA1 GLY 275 HA2 0.06 0.02 0.25 -0.51 4.01 3.84 3iweA1 GLY 275 HA3 0.09 0.01 0.40 -0.51 4.01 4.00 3iweA1 ILE 276 H -0.22 0.33 -0.16 -0.55 8.25 7.66 3iweA1 ILE 276 HA 0.02 0.14 0.89 -0.75 4.18 4.47 3iweA1 ILE 276 HB -0.04 0.02 -0.08 -0.04 1.89 1.74 3iweA1 ILE 276 HG12 0.09 -0.00 -0.19 -0.04 1.49 1.35 3iweA1 ILE 276 HG13 0.10 0.09 -0.44 -0.04 1.21 0.92 3iweA1 ILE 276 HG23 -0.00 0.03 -0.21 -0.04 0.93 0.70 3iweA1 ILE 276 HD13 0.28 0.00 -0.15 -0.04 0.88 0.98 3iweA1 PHE 277 H 0.22 0.16 0.18 -0.55 8.34 8.35 3iweA1 PHE 277 HA 0.30 0.19 0.87 -0.75 4.62 5.23 3iweA1 PHE 277 HB2 0.13 0.02 0.04 -0.04 3.15 3.30 3iweA1 PHE 277 HB3 0.14 0.02 0.13 -0.04 3.06 3.32 3iweA1 PHE 277 HD2 -0.11 0.06 -0.07 -0.04 7.28 7.12 3iweA1 PHE 277 HE2 -0.16 0.02 -0.04 -0.04 7.38 7.15 3iweA1 PHE 277 HZ -0.02 0.12 -0.02 -0.04 7.32 7.36 3iweA1 GLN 278 H 0.17 0.12 0.16 -0.55 8.47 8.38 3iweA1 GLN 278 HA 0.35 0.40 0.90 -0.75 4.36 5.25 3iweA1 GLN 278 HB2 0.10 -0.02 0.06 -0.04 2.15 2.25 3iweA1 GLN 278 HB3 0.10 -0.02 -0.01 -0.04 2.02 2.04 3iweA1 GLN 278 HG2 0.22 -0.08 -0.07 -0.04 2.40 2.43 3iweA1 GLN 278 HG3 0.40 0.27 0.00 -0.04 2.39 3.03 3iweA1 GLN 278 HE21 0.35 -0.12 0.02 -0.04 6.97 7.18 3iweA1 GLN 278 HE22 0.49 0.49 0.20 -0.04 7.69 8.83 3iweA1 ALA 279 H 0.29 0.36 0.31 -0.55 8.40 8.81 3iweA1 ALA 279 HA 0.06 0.12 0.81 -0.75 4.34 4.58 3iweA1 ALA 279 HB3 0.05 0.01 -0.06 -0.04 1.41 1.37 3iweA1 VAL 280 H 0.10 0.66 0.41 -0.55 8.24 8.86 3iweA1 VAL 280 HA 0.09 0.32 0.99 -0.75 4.13 4.78 3iweA1 VAL 280 HB 0.05 0.01 -0.01 -0.04 2.12 2.12 3iweA1 VAL 280 HG13 0.05 -0.00 -0.07 -0.04 0.97 0.91 3iweA1 VAL 280 HG23 0.06 0.02 -0.02 -0.04 0.95 0.96 3iweA1 TYR 281 H -0.16 0.62 0.33 -0.55 8.29 8.52 3iweA1 TYR 281 HA -0.01 0.12 0.64 -0.75 4.56 4.56 3iweA1 TYR 281 HB2 0.04 0.05 0.08 -0.04 3.06 3.19 3iweA1 TYR 281 HB3 0.03 0.02 0.02 -0.04 2.98 3.01 3iweA1 TYR 281 HD2 0.05 -0.02 -0.45 -0.04 7.15 6.70 3iweA1 TYR 281 HE2 -0.25 -0.00 -0.31 -0.04 6.85 6.24 3iweA1 THR 282 H 0.07 0.25 0.24 -0.55 8.28 8.28 3iweA1 THR 282 HA -0.13 0.36 1.12 -0.75 4.39 4.98 3iweA1 THR 282 HB -0.28 0.03 0.02 -0.04 4.32 4.04 3iweA1 THR 282 HG23 -0.89 -0.02 -0.15 -0.04 1.22 0.12 3iweA1 ALA 283 H 0.09 0.60 0.33 -0.55 8.40 8.87 3iweA1 ALA 283 HA 0.11 0.09 0.63 -0.75 4.34 4.42 3iweA1 ALA 283 HB3 0.19 0.03 -0.02 -0.04 1.41 1.57 3iweA1 GLY 284 H 0.09 0.16 0.17 -0.55 8.43 8.30 3iweA1 GLY 284 HA2 0.11 0.23 0.70 -0.51 4.01 4.54 3iweA1 GLY 284 HA3 0.09 0.02 0.40 -0.51 4.01 4.00 3iweA1 VAL 285 H 0.11 0.02 -0.20 -0.55 8.24 7.61 3iweA1 VAL 285 HA 0.08 0.21 0.91 -0.75 4.13 4.58 3iweA1 VAL 285 HB 0.10 0.09 0.01 -0.04 2.12 2.27 3iweA1 VAL 285 HG13 0.07 -0.01 -0.07 -0.04 0.97 0.92 3iweA1 VAL 285 HG23 0.09 -0.02 -0.11 -0.04 0.95 0.86 3iweA1 VAL 286 H 0.10 0.14 0.11 -0.55 8.24 8.05 3iweA1 VAL 286 HA 0.16 0.11 0.68 -0.75 4.13 4.32 3iweA1 VAL 286 HB 0.12 -0.01 0.13 -0.04 2.12 2.31 3iweA1 VAL 286 HG13 0.09 0.01 -0.11 -0.04 0.97 0.92 3iweA1 VAL 286 HG23 0.07 0.00 -0.01 -0.04 0.95 0.97 3iweA1 LEU 287 H 0.15 0.27 0.15 -0.55 8.37 8.39 3iweA1 LEU 287 HA -0.44 0.14 0.68 -0.75 4.35 3.97 3iweA1 LEU 287 HB2 -1.04 0.04 -0.22 -0.04 1.64 0.38 3iweA1 LEU 287 HB3 -1.10 0.04 -0.00 -0.04 1.64 0.54 3iweA1 LEU 287 HG -0.18 -0.00 -0.55 -0.04 1.64 0.87 3iweA1 LEU 287 HD13 -0.68 -0.01 -0.17 -0.04 0.93 0.03 3iweA1 LEU 287 HD23 0.03 0.02 -0.15 -0.04 0.89 0.75 3iweA1 PRO 288 HA -0.14 0.00 0.60 -0.51 4.44 4.40 3iweA1 PRO 288 HB2 -0.16 0.10 0.02 -0.04 2.28 2.19 3iweA1 PRO 288 HB3 -0.12 0.06 0.13 -0.04 2.02 2.05 3iweA1 PRO 288 HG2 -0.28 0.01 -0.03 -0.04 2.03 1.69 3iweA1 PRO 288 HG3 -0.48 -0.01 0.03 -0.04 2.03 1.53 3iweA1 PRO 288 HD2 -0.78 0.05 0.15 -0.04 3.68 3.06 3iweA1 PRO 288 HD3 -1.78 0.08 0.13 -0.04 3.65 2.04 3iweA1 LYS 289 H 0.02 0.24 0.09 -0.55 8.42 8.22 3iweA1 LYS 289 HA 0.01 0.11 0.50 -0.75 4.32 4.19 3iweA1 LYS 289 HB2 -0.03 0.02 -0.22 -0.04 1.87 1.60 3iweA1 LYS 289 HB3 -0.01 0.02 0.02 -0.04 1.79 1.78 3iweA1 LYS 289 HG2 -0.01 0.20 -0.25 -0.04 1.46 1.36 3iweA1 LYS 289 HG3 -0.01 -0.18 0.01 -0.04 1.46 1.25 3iweA1 LYS 289 HD2 -0.02 0.25 -0.09 -0.04 1.69 1.80 3iweA1 LYS 289 HD3 -0.02 -0.03 -0.06 -0.04 1.68 1.54 3iweA1 PRO 290 HA -0.54 0.18 0.51 -0.51 4.44 4.08 3iweA1 PRO 290 HB2 -0.13 -0.04 0.01 -0.04 2.28 2.08 3iweA1 PRO 290 HB3 -0.37 0.04 0.16 -0.04 2.02 1.81 3iweA1 PRO 290 HG2 -0.04 -0.02 0.08 -0.04 2.03 2.02 3iweA1 PRO 290 HG3 -0.08 0.01 0.11 -0.04 2.03 2.03 3iweA1 PRO 290 HD2 0.00 0.03 0.19 -0.04 3.68 3.86 3iweA1 PRO 290 HD3 0.10 0.43 0.28 -0.04 3.65 4.42 3iweA1 VAL 291 H -0.19 0.62 0.50 -0.55 8.24 8.62 3iweA1 VAL 291 HA -0.01 0.00 0.87 -0.75 4.13 4.24 3iweA1 VAL 291 HB 0.04 0.00 0.08 -0.04 2.12 2.20 3iweA1 VAL 291 HG13 0.06 0.02 0.06 -0.04 0.97 1.07 3iweA1 VAL 291 HG23 -0.03 0.04 -0.22 -0.04 0.95 0.70 3iweA1 GLY 292 H -0.12 0.33 0.23 -0.55 8.43 8.32 3iweA1 GLY 292 HA2 -0.06 0.26 0.59 -0.51 4.01 4.30 3iweA1 GLY 292 HA3 -0.12 0.04 0.29 -0.51 4.01 3.71 3iweA1 THR 293 H -0.05 0.27 0.17 -0.55 8.28 8.13 3iweA1 THR 293 HA -0.01 0.19 1.05 -0.75 4.39 4.86 3iweA1 THR 293 HB -0.01 -0.02 0.14 -0.04 4.32 4.38 3iweA1 THR 293 HG23 0.00 0.01 -0.09 -0.04 1.22 1.10 3iweA1 CYS 294 H 0.04 0.67 0.31 -0.55 8.50 8.97 3iweA1 CYS 294 HA -0.01 0.15 0.96 -0.75 4.58 4.92 3iweA1 CYS 294 HB2 0.06 0.12 0.09 -0.04 2.97 3.19 3iweA1 CYS 294 HB3 -0.04 -0.14 0.09 -0.04 2.97 2.85 3iweA1 ARG 295 H 0.06 0.09 0.24 -0.55 8.46 8.29 3iweA1 ARG 295 HA 0.06 0.00 0.98 -0.75 4.34 4.63 3iweA1 ARG 295 HB2 0.09 0.00 -0.04 -0.04 1.90 1.91 3iweA1 ARG 295 HB3 0.27 0.00 0.05 -0.04 1.80 2.08 3iweA1 ARG 295 HG2 -0.16 -0.05 -0.04 -0.04 1.67 1.38 3iweA1 ARG 295 HG3 -0.07 0.15 -0.01 -0.04 1.67 1.69 3iweA1 ARG 295 HD2 0.03 0.00 -0.14 -0.04 3.22 3.07 3iweA1 ARG 295 HD3 0.00 0.00 -0.06 -0.04 3.22 3.12 3iweA1 TYR 296 H 0.23 0.49 0.16 -0.55 8.29 8.61 3iweA1 TYR 296 HA 0.16 0.12 0.71 -0.75 4.56 4.80 3iweA1 TYR 296 HB2 0.08 -0.01 0.10 -0.04 3.06 3.19 3iweA1 TYR 296 HB3 0.08 0.06 -0.07 -0.04 2.98 3.01 3iweA1 TYR 296 HD2 0.18 0.08 -0.15 -0.04 7.15 7.22 3iweA1 TYR 296 HE2 0.27 0.05 -0.16 -0.04 6.85 6.97 3iweA1 TRP 297 H 0.34 0.76 0.41 -0.55 7.97 8.94 3iweA1 TRP 297 HA -0.22 0.16 0.80 -0.75 4.62 4.60 3iweA1 TRP 297 HB2 -0.02 0.05 -0.02 -0.04 3.23 3.20 3iweA1 TRP 297 HB3 0.17 0.02 -0.18 -0.04 3.23 3.20 3iweA1 TRP 297 HD1 -0.08 0.12 -0.48 -0.04 7.22 6.74 3iweA1 TRP 297 HE1 -0.07 -0.06 -0.09 -0.04 10.20 9.93 3iweA1 TRP 297 HE3 0.12 0.06 -0.66 -0.04 7.59 7.06 3iweA1 TRP 297 HZ2 -0.04 -0.00 -0.03 -0.04 7.44 7.32 3iweA1 TRP 297 HZ3 0.04 0.15 -0.14 -0.04 7.13 7.15 3iweA1 TRP 297 HH2 -0.01 0.01 -0.03 -0.04 7.19 7.11 3iweA1 HIS 298 H 0.17 0.78 0.28 -0.55 8.41 9.09 3iweA1 HIS 298 HA 0.22 0.23 0.99 -0.75 4.63 5.31 3iweA1 HIS 298 HB2 0.15 -0.01 -0.03 -0.04 3.26 3.32 3iweA1 HIS 298 HB3 0.20 -0.03 -0.10 -0.04 3.20 3.23 3iweA1 HIS 298 HD2 -0.08 0.11 -0.18 -0.04 6.97 6.77 3iweA1 HIS 298 HE1 0.06 -0.03 -0.15 -0.04 7.75 7.59 3iweA1 ARG 299 H -0.07 0.69 0.26 -0.55 8.46 8.79 3iweA1 ARG 299 HA -0.33 0.22 0.93 -0.75 4.34 4.41 3iweA1 ARG 299 HB2 -2.12 -0.04 -0.03 -0.04 1.90 -0.33 3iweA1 ARG 299 HB3 -0.55 -0.10 0.12 -0.04 1.80 1.24 3iweA1 ARG 299 HG2 -0.58 0.06 -0.29 -0.04 1.67 0.82 3iweA1 ARG 299 HG3 -0.76 -0.03 -0.09 -0.04 1.67 0.74 3iweA1 ARG 299 HD2 -0.29 -0.10 -0.22 -0.04 3.22 2.57 3iweA1 ARG 299 HD3 -0.29 -0.02 -0.15 -0.04 3.22 2.72 3iweA1 SER 300 H -0.49 0.21 0.07 -0.55 8.46 7.71 3iweA1 SER 300 HA -0.27 0.00 0.46 -0.75 4.49 3.92 3iweA1 SER 300 HB2 -1.63 0.00 0.07 -0.04 3.95 2.34 3iweA1 SER 300 HB3 -0.45 0.00 -0.08 -0.04 3.93 3.36 3iweA1 LEU 301 H -0.18 0.36 0.27 -0.55 8.37 8.27 3iweA1 LEU 301 HA -0.11 0.30 0.85 -0.75 4.35 4.64 3iweA1 LEU 301 HB2 -0.07 0.02 -0.37 -0.04 1.64 1.18 3iweA1 LEU 301 HB3 -0.06 0.05 -0.06 -0.04 1.64 1.53 3iweA1 LEU 301 HG -0.12 -0.09 -0.32 -0.04 1.64 1.07 3iweA1 LEU 301 HD13 -0.01 -0.04 -0.46 -0.04 0.93 0.38 3iweA1 LEU 301 HD23 -0.16 0.05 -0.19 -0.04 0.89 0.54 3iweA1 ASN 302 H -0.13 0.28 0.16 -0.55 8.53 8.30 3iweA1 ASN 302 HA -0.04 0.23 0.82 -0.75 4.76 5.02 3iweA1 ASN 302 HB2 -0.06 0.23 0.01 -0.04 2.88 3.02 3iweA1 ASN 302 HB3 -0.10 -0.07 0.30 -0.04 2.79 2.88 3iweA1 ASN 302 HD21 -0.04 -0.01 0.04 -0.04 7.03 6.98 3iweA1 ASN 302 HD22 -0.06 0.10 0.04 -0.04 7.74 7.77 3iweA1 PRO 303 HA -0.05 0.02 0.21 -0.51 4.44 4.10 3iweA1 PRO 303 HB2 0.09 -0.00 -0.15 -0.04 2.28 2.18 3iweA1 PRO 303 HB3 0.10 0.08 -0.06 -0.04 2.02 2.09 3iweA1 PRO 303 HG2 0.07 -0.03 -0.04 -0.04 2.03 1.99 3iweA1 PRO 303 HG3 0.20 0.22 -0.14 -0.04 2.03 2.27 3iweA1 PRO 303 HD2 0.01 0.20 0.02 -0.04 3.68 3.86 3iweA1 PRO 303 HD3 -0.02 0.24 -0.49 -0.04 3.65 3.34 3iweA1 ARG 304 H 0.00 0.21 -0.18 -0.55 8.46 7.94 3iweA1 ARG 304 HA 0.02 0.05 0.36 -0.75 4.34 4.02 3iweA1 ARG 304 HB2 0.02 0.03 0.07 -0.04 1.90 1.97 3iweA1 ARG 304 HB3 0.01 0.04 0.01 -0.04 1.80 1.81 3iweA1 ARG 304 HG2 0.03 0.00 -0.02 -0.04 1.67 1.64 3iweA1 ARG 304 HG3 0.03 -0.03 0.02 -0.04 1.67 1.64 3iweA1 ARG 304 HD2 0.03 0.03 -0.06 -0.04 3.22 3.18 3iweA1 ARG 304 HD3 0.04 0.01 -0.03 -0.04 3.22 3.20 3iweA1 LYS 305 H -0.05 0.19 -0.17 -0.55 8.42 7.83 3iweA1 LYS 305 HA -0.17 0.08 0.51 -0.75 4.32 3.98 3iweA1 LYS 305 HB2 -0.13 0.01 0.10 -0.04 1.87 1.81 3iweA1 LYS 305 HB3 -0.14 0.12 0.15 -0.04 1.79 1.89 3iweA1 LYS 305 HG2 -0.27 -0.02 -0.22 -0.04 1.46 0.91 3iweA1 LYS 305 HG3 -0.67 -0.03 0.04 -0.04 1.46 0.77 3iweA1 LYS 305 HD2 -0.14 0.02 0.05 -0.04 1.69 1.59 3iweA1 LYS 305 HD3 -0.15 0.01 0.06 -0.04 1.68 1.56 3iweA1 LYS 305 HE2 -0.18 -0.06 0.04 -0.04 2.99 2.74 3iweA1 LYS 305 HE3 -0.23 -0.06 0.04 -0.04 2.99 2.69 3iweA1 LEU 306 H -0.08 0.42 -0.13 -0.55 8.37 8.03 3iweA1 LEU 306 HA -0.07 0.03 0.29 -0.75 4.35 3.85 3iweA1 LEU 306 HB2 -0.03 0.06 0.03 -0.04 1.64 1.66 3iweA1 LEU 306 HB3 0.10 -0.06 -0.09 -0.04 1.64 1.55 3iweA1 LEU 306 HG -0.17 0.19 -0.01 -0.04 1.64 1.61 3iweA1 LEU 306 HD13 -0.15 0.01 -0.10 -0.04 0.93 0.65 3iweA1 LEU 306 HD23 -0.48 -0.01 -0.15 -0.04 0.89 0.21 3iweA1 ILE 307 H 0.01 0.60 -0.17 -0.55 8.25 8.14 3iweA1 ILE 307 HA 0.07 0.27 0.54 -0.75 4.18 4.30 3iweA1 ILE 307 HB 0.04 0.08 0.09 -0.04 1.89 2.05 3iweA1 ILE 307 HG12 0.05 -0.10 -0.40 -0.04 1.49 1.00 3iweA1 ILE 307 HG13 0.04 -0.03 -0.19 -0.04 1.21 0.98 3iweA1 ILE 307 HG23 0.06 -0.01 -0.12 -0.04 0.93 0.82 3iweA1 ILE 307 HD13 0.05 -0.02 -0.19 -0.04 0.88 0.69 3iweA1 GLU 308 H 0.02 0.44 -0.13 -0.55 8.60 8.38 3iweA1 GLU 308 HA 0.09 0.02 0.40 -0.75 4.29 4.04 3iweA1 GLU 308 HB2 0.06 0.08 0.19 -0.04 2.09 2.37 3iweA1 GLU 308 HB3 -0.02 0.05 0.19 -0.04 1.99 2.16 3iweA1 VAL 309 H -0.00 0.45 -0.18 -0.55 8.24 7.96 3iweA1 VAL 309 HA 0.13 0.15 0.61 -0.75 4.13 4.26 3iweA1 VAL 309 HB 0.13 0.01 0.08 -0.04 2.12 2.29 3iweA1 VAL 309 HG13 -0.33 0.00 -0.03 -0.04 0.97 0.56 3iweA1 VAL 309 HG23 0.06 0.02 -0.08 -0.04 0.95 0.91 3iweA1 LYS 310 H 0.12 0.30 -0.66 -0.55 8.42 7.63 3iweA1 LYS 310 HA 0.12 0.23 0.34 -0.75 4.32 4.26 3iweA1 LYS 310 HB2 0.09 0.04 0.11 -0.04 1.87 2.08 3iweA1 LYS 310 HB3 0.08 -0.08 0.11 -0.04 1.79 1.85 3iweA1 LYS 310 HG2 0.12 -0.01 -0.55 -0.04 1.46 0.97 3iweA1 LYS 310 HG3 0.06 -0.05 -0.11 -0.04 1.46 1.32 3iweA1 LYS 310 HD2 0.06 -0.09 0.02 -0.04 1.69 1.63 3iweA1 LYS 310 HD3 0.09 0.24 0.04 -0.04 1.68 2.01 3iweA1 LYS 310 HE2 0.08 0.12 0.04 -0.04 2.99 3.19 3iweA1 LYS 310 HE3 0.05 -0.05 -0.00 -0.04 2.99 2.94 3iweA1 PHE 311 H 0.29 0.22 -0.21 -0.55 8.34 8.09 3iweA1 PHE 311 HA 0.12 0.04 0.62 -0.75 4.62 4.66 3iweA1 PHE 311 HB2 -0.44 -0.00 -0.01 -0.04 3.15 2.66 3iweA1 PHE 311 HB3 -0.16 -0.02 0.06 -0.04 3.06 2.90 3iweA1 PHE 311 HD2 -0.58 -0.01 -0.20 -0.04 7.28 6.45 3iweA1 PHE 311 HE2 -0.39 -0.03 -0.14 -0.04 7.38 6.77 3iweA1 PHE 311 HZ -1.00 -0.02 -0.14 -0.04 7.32 6.12 3iweA1 SER 312 H 0.14 0.43 -0.08 -0.55 8.46 8.41 3iweA1 SER 312 HA -0.08 0.18 0.62 -0.75 4.49 4.45 3iweA1 SER 312 HB2 -0.06 0.04 -0.00 -0.04 3.95 3.89 3iweA1 SER 312 HB3 0.05 -0.00 -0.17 -0.04 3.93 3.76 3iweA1 HIS 313 H -0.28 0.20 0.07 -0.55 8.41 7.86 3iweA1 HIS 313 HA 0.03 0.18 0.74 -0.75 4.63 4.83 3iweA1 HIS 313 HB2 0.01 0.03 0.05 -0.04 3.26 3.32 3iweA1 HIS 313 HB3 0.00 0.07 -0.09 -0.04 3.20 3.15 3iweA1 HIS 313 HD2 0.01 0.26 -0.28 -0.04 6.97 6.91 3iweA1 HIS 313 HE1 -0.03 0.02 -0.04 -0.04 7.75 7.66 3iweA1 LEU 314 H 0.11 0.14 0.07 -0.55 8.37 8.14 3iweA1 LEU 314 HA 0.02 -0.02 0.52 -0.75 4.35 4.12 3iweA1 LEU 314 HB2 0.07 -0.02 0.13 -0.04 1.64 1.77 3iweA1 LEU 314 HB3 0.05 0.27 -0.02 -0.04 1.64 1.89 3iweA1 LEU 314 HG 0.05 -0.02 0.00 -0.04 1.64 1.63 3iweA1 LEU 314 HD13 0.04 0.00 0.02 -0.04 0.93 0.94 3iweA1 LEU 314 HD23 0.03 -0.00 -0.22 -0.04 0.89 0.66 3iweA1 SER 315 H -0.00 0.08 0.16 -0.55 8.46 8.15 3iweA1 SER 315 HA 0.04 0.09 0.47 -0.75 4.49 4.34 3iweA1 SER 315 HB2 -0.02 0.11 0.13 -0.04 3.95 4.13 3iweA1 SER 315 HB3 0.00 -0.05 0.04 -0.04 3.93 3.88 3iweA1 ARG 316 H 0.06 0.12 0.15 -0.55 8.46 8.23 3iweA1 ARG 316 HA 0.05 0.00 0.25 -0.75 4.34 3.88 3iweA1 ARG 316 HB2 0.03 0.00 0.12 -0.04 1.90 2.00 3iweA1 ARG 316 HB3 0.02 0.00 0.03 -0.04 1.80 1.82 3iweA1 ARG 316 HG2 0.05 0.00 0.07 -0.04 1.67 1.75 3iweA1 ARG 316 HG3 0.06 -0.03 0.12 -0.04 1.67 1.77 3iweA1 ARG 316 HD2 0.02 0.01 0.03 -0.04 3.22 3.24 3iweA1 ARG 316 HD3 0.02 -0.01 0.03 -0.04 3.22 3.22 3iweA1 ASN 317 H 0.02 0.07 -0.16 -0.55 8.53 7.90 3iweA1 ASN 317 HA 0.01 0.25 0.80 -0.75 4.76 5.07 3iweA1 MET 318 H 0.01 0.51 -0.44 -0.55 8.47 8.00 3iweA1 MET 318 HA -0.00 0.13 0.96 -0.75 4.52 4.86 3iweA1 MET 318 HB2 -0.00 -0.05 0.02 -0.04 2.15 2.08 3iweA1 MET 318 HB3 -0.01 0.07 -0.06 -0.04 2.03 1.98 3iweA1 MET 318 HG2 -0.02 0.08 -0.15 -0.04 2.63 2.50 3iweA1 MET 318 HG3 -0.01 -0.12 -0.23 -0.04 2.56 2.16 3iweA1 MET 318 HE3 -0.06 0.01 -0.05 -0.04 2.10 1.97 3iweA1 THR 319 H -0.00 0.10 0.13 -0.55 8.28 7.96 3iweA1 THR 319 HA 0.01 0.25 0.70 -0.75 4.39 4.60 3iweA1 THR 319 HB 0.01 -0.07 0.18 -0.04 4.32 4.39 3iweA1 THR 319 HG23 0.01 0.06 0.02 -0.04 1.22 1.27 3iweA1 MET 320 H 0.02 0.22 0.15 -0.55 8.47 8.31 3iweA1 MET 320 HA 0.03 0.12 0.48 -0.75 4.52 4.39 3iweA1 MET 320 HB2 0.03 0.08 0.12 -0.04 2.15 2.34 3iweA1 MET 320 HB3 0.02 -0.01 0.12 -0.04 2.03 2.12 3iweA1 MET 320 HG2 0.03 0.07 -0.02 -0.04 2.63 2.66 3iweA1 MET 320 HG3 0.02 -0.01 -0.19 -0.04 2.56 2.34 3iweA1 MET 320 HE3 0.04 0.03 -0.00 -0.04 2.10 2.12 3iweA1 GLN 321 H 0.01 0.11 -0.06 -0.55 8.47 7.98 3iweA1 GLN 321 HA 0.01 0.12 0.36 -0.75 4.36 4.09 3iweA1 GLN 321 HB2 0.01 0.02 0.10 -0.04 2.15 2.24 3iweA1 GLN 321 HB3 0.00 -0.03 0.05 -0.04 2.02 2.00 3iweA1 GLN 321 HG2 -0.00 0.03 -0.13 -0.04 2.40 2.26 3iweA1 GLN 321 HG3 0.00 0.03 0.03 -0.04 2.39 2.41 3iweA1 GLN 321 HE21 0.00 0.03 -0.00 -0.04 6.97 6.96 3iweA1 GLN 321 HE22 0.00 -0.01 0.01 -0.04 7.69 7.65 3iweA1 ARG 322 H -0.01 0.01 -0.28 -0.55 8.46 7.63 3iweA1 ARG 322 HA -0.03 0.11 0.42 -0.75 4.34 4.08 3iweA1 ARG 322 HB2 -0.02 0.00 0.11 -0.04 1.90 1.95 3iweA1 ARG 322 HB3 -0.02 0.00 0.12 -0.04 1.80 1.86 3iweA1 ARG 322 HG2 -0.03 0.02 0.01 -0.04 1.67 1.62 3iweA1 ARG 322 HG3 -0.06 0.04 -0.26 -0.04 1.67 1.34 3iweA1 ARG 322 HD2 -0.04 -0.02 0.09 -0.04 3.22 3.21 3iweA1 ARG 322 HD3 -0.03 0.01 0.03 -0.04 3.22 3.19 3iweA1 THR 323 H -0.01 0.32 -0.37 -0.55 8.28 7.67 3iweA1 THR 323 HA -0.11 0.05 0.40 -0.75 4.39 3.98 3iweA1 THR 323 HB 0.05 0.05 0.12 -0.04 4.32 4.50 3iweA1 THR 323 HG23 0.17 -0.01 -0.10 -0.04 1.22 1.25 3iweA1 MET 324 H 0.02 0.60 -0.02 -0.55 8.47 8.52 3iweA1 MET 324 HA 0.08 0.02 0.44 -0.75 4.52 4.30 3iweA1 MET 324 HB2 0.02 0.06 0.12 -0.04 2.15 2.31 3iweA1 MET 324 HB3 0.02 0.03 -0.02 -0.04 2.03 2.02 3iweA1 MET 324 HG2 0.04 -0.05 0.02 -0.04 2.63 2.60 3iweA1 MET 324 HG3 0.04 -0.00 0.01 -0.04 2.56 2.56 3iweA1 MET 324 HE3 0.02 0.02 -0.14 -0.04 2.10 1.95 3iweA1 LYS 325 H -0.02 0.36 -0.30 -0.55 8.42 7.91 3iweA1 LYS 325 HA -0.02 0.04 0.48 -0.75 4.32 4.07 3iweA1 LYS 325 HB2 -0.02 -0.01 0.10 -0.04 1.87 1.90 3iweA1 LYS 325 HB3 -0.04 0.10 0.18 -0.04 1.79 1.98 3iweA1 LYS 325 HG2 -0.03 0.06 -0.11 -0.04 1.46 1.33 3iweA1 LYS 325 HG3 -0.02 -0.05 0.00 -0.04 1.46 1.35 3iweA1 LYS 325 HD2 -0.03 -0.08 -0.01 -0.04 1.69 1.54 3iweA1 LYS 325 HD3 -0.04 0.04 -0.06 -0.04 1.68 1.57 3iweA1 LYS 325 HE2 -0.02 -0.02 -0.03 -0.04 2.99 2.88 3iweA1 LYS 325 HE3 -0.02 0.03 -0.04 -0.04 2.99 2.92 3iweA1 LEU 326 H -0.12 0.59 0.01 -0.55 8.37 8.31 3iweA1 LEU 326 HA -0.15 -0.02 0.39 -0.75 4.35 3.82 3iweA1 LEU 326 HB2 -0.23 -0.05 0.14 -0.04 1.64 1.45 3iweA1 LEU 326 HB3 -0.51 0.08 0.19 -0.04 1.64 1.36 3iweA1 LEU 326 HG -0.63 0.10 -0.18 -0.04 1.64 0.89 3iweA1 LEU 326 HD13 -0.15 -0.02 0.03 -0.04 0.93 0.75 3iweA1 LEU 326 HD23 -0.63 -0.03 -0.01 -0.04 0.89 0.17 3iweA1 TYR 327 H -0.07 0.31 -0.35 -0.55 8.29 7.63 3iweA1 TYR 327 HA -0.04 0.16 0.51 -0.75 4.56 4.44 3iweA1 TYR 327 HB2 -0.03 -0.05 0.00 -0.04 3.06 2.94 3iweA1 TYR 327 HB3 -0.05 0.12 0.04 -0.04 2.98 3.05 3iweA1 TYR 327 HD2 -0.03 0.06 -0.05 -0.04 7.15 7.08 3iweA1 TYR 327 HE2 -0.01 0.09 0.04 -0.04 6.85 6.93 3iweA1 ARG 328 H 0.01 0.30 -0.37 -0.55 8.46 7.85 3iweA1 ARG 328 HA 0.02 -0.04 0.38 -0.75 4.34 3.95 3iweA1 ARG 328 HB2 0.00 0.13 0.21 -0.04 1.90 2.20 3iweA1 ARG 328 HB3 -0.01 -0.03 0.05 -0.04 1.80 1.78 3iweA1 ARG 328 HG2 -0.00 0.08 -0.04 -0.04 1.67 1.66 3iweA1 ARG 328 HG3 0.00 -0.04 0.07 -0.04 1.67 1.66 3iweA1 ARG 328 HD2 -0.00 -0.06 -0.02 -0.04 3.22 3.10 3iweA1 ARG 328 HD3 -0.00 -0.04 -0.02 -0.04 3.22 3.12 3iweA1 LEU 329 H -0.01 0.12 0.21 -0.55 8.37 8.15 3iweA1 LEU 329 HA -0.02 0.19 0.90 -0.75 4.35 4.66 3iweA1 LEU 329 HB2 -0.04 -0.03 0.05 -0.04 1.64 1.58 3iweA1 LEU 329 HB3 -0.05 -0.01 0.03 -0.04 1.64 1.57 3iweA1 LEU 329 HG -0.02 0.27 -0.23 -0.04 1.64 1.62 3iweA1 LEU 329 HD13 -0.09 -0.04 -0.15 -0.04 0.93 0.60 3iweA1 LEU 329 HD23 -0.06 -0.01 -0.03 -0.04 0.89 0.75 3iweA1 PRO 330 HA -0.02 0.01 0.51 -0.51 4.44 4.43 3iweA1 PRO 330 HB2 -0.03 0.08 -0.05 -0.04 2.28 2.23 3iweA1 PRO 330 HB3 -0.02 -0.01 0.11 -0.04 2.02 2.05 3iweA1 PRO 330 HG2 -0.03 -0.01 0.05 -0.04 2.03 2.00 3iweA1 PRO 330 HG3 -0.02 0.02 0.07 -0.04 2.03 2.06 3iweA1 PRO 330 HD2 -0.04 0.10 0.19 -0.04 3.68 3.89 3iweA1 PRO 330 HD3 -0.03 0.21 0.15 -0.04 3.65 3.94 3iweA1 GLU 331 H -0.01 0.06 0.16 -0.55 8.60 8.26 3iweA1 GLU 331 HA -0.01 0.18 0.48 -0.75 4.29 4.19 3iweA1 GLU 331 HB2 -0.01 -0.05 0.08 -0.04 2.09 2.08 3iweA1 GLU 331 HB3 -0.01 0.01 0.06 -0.04 1.99 2.01 3iweA1 GLU 331 HG2 -0.01 0.05 0.03 -0.04 2.34 2.37 3iweA1 GLU 331 HG3 -0.01 -0.01 0.05 -0.04 2.34 2.34 3iweA1 THR 332 H -0.02 0.10 -0.09 -0.55 8.28 7.72 3iweA1 THR 332 HA -0.02 0.22 0.68 -0.75 4.39 4.52 3iweA1 THR 332 HB -0.00 0.08 0.04 -0.04 4.32 4.39 3iweA1 THR 332 HG23 0.00 -0.02 -0.16 -0.04 1.22 1.01 3iweA1 PRO 333 HA -0.06 0.05 0.39 -0.51 4.44 4.31 3iweA1 PRO 333 HB2 -0.03 0.05 -0.08 -0.04 2.28 2.17 3iweA1 PRO 333 HB3 -0.08 -0.04 0.09 -0.04 2.02 1.95 3iweA1 PRO 333 HG2 -0.07 0.05 -0.01 -0.04 2.03 1.97 3iweA1 PRO 333 HG3 -0.11 0.06 -0.00 -0.04 2.03 1.94 3iweA1 PRO 333 HD2 -0.01 0.11 0.12 -0.04 3.68 3.86 3iweA1 PRO 333 HD3 -0.03 0.19 0.12 -0.04 3.65 3.89 3iweA1 LYS 334 H -0.04 0.04 0.14 -0.55 8.42 8.00 3iweA1 LYS 334 HA -0.01 0.28 0.86 -0.75 4.32 4.70 3iweA1 LYS 334 HB2 -0.02 -0.01 0.06 -0.04 1.87 1.86 3iweA1 LYS 334 HB3 -0.02 0.07 0.00 -0.04 1.79 1.80 3iweA1 LYS 334 HG2 -0.04 -0.00 0.04 -0.04 1.46 1.42 3iweA1 LYS 334 HG3 -0.03 -0.04 -0.14 -0.04 1.46 1.21 3iweA1 LYS 334 HD2 -0.02 -0.01 -0.04 -0.04 1.69 1.58 3iweA1 LYS 334 HD3 -0.03 0.05 -0.02 -0.04 1.68 1.65 3iweA1 LYS 334 HE2 -0.03 -0.07 -0.03 -0.04 2.99 2.81 3iweA1 LYS 334 HE3 -0.03 0.00 -0.03 -0.04 2.99 2.90 3iweA1 THR 335 H -0.02 -0.00 -0.00 -0.55 8.28 7.70 3iweA1 THR 335 HA -0.00 0.02 0.36 -0.75 4.39 4.02 3iweA1 THR 335 HB 0.00 -0.01 -0.02 -0.04 4.32 4.25 3iweA1 THR 335 HG23 0.01 0.04 -0.18 -0.04 1.22 1.05 3iweA1 ALA 336 H 0.01 0.08 0.16 -0.55 8.40 8.11 3iweA1 ALA 336 HA 0.02 0.08 0.42 -0.75 4.34 4.10 3iweA1 ALA 336 HB3 0.01 0.00 0.09 -0.04 1.41 1.48 3iweA1 GLY 337 H 0.03 0.17 0.18 -0.55 8.43 8.27 3iweA1 GLY 337 HA2 0.03 0.03 0.30 -0.51 4.01 3.87 3iweA1 GLY 337 HA3 0.03 0.28 0.32 -0.51 4.01 4.13 3iweA1 LEU 338 H 0.05 0.26 -0.25 -0.55 8.37 7.89 3iweA1 LEU 338 HA 0.11 0.22 0.63 -0.75 4.35 4.56 3iweA1 LEU 338 HB2 0.05 -0.03 -0.07 -0.04 1.64 1.55 3iweA1 LEU 338 HB3 0.07 0.01 0.00 -0.04 1.64 1.68 3iweA1 LEU 338 HG 0.25 0.04 -0.20 -0.04 1.64 1.69 3iweA1 LEU 338 HD13 0.12 0.00 -0.29 -0.04 0.93 0.72 3iweA1 LEU 338 HD23 -0.06 -0.03 -0.12 -0.04 0.89 0.65 3iweA1 ARG 339 H 0.17 0.59 0.37 -0.55 8.46 9.04 3iweA1 ARG 339 HA 0.18 0.10 0.53 -0.75 4.34 4.39 3iweA1 ARG 339 HB2 0.01 0.03 0.11 -0.04 1.90 2.01 3iweA1 ARG 339 HB3 0.06 0.06 -0.09 -0.04 1.80 1.78 3iweA1 ARG 339 HG2 0.05 0.12 -0.09 -0.04 1.67 1.70 3iweA1 ARG 339 HG3 0.02 -0.06 -0.12 -0.04 1.67 1.47 3iweA1 ARG 339 HD2 -0.00 0.04 -0.05 -0.04 3.22 3.17 3iweA1 ARG 339 HD3 0.02 -0.01 -0.06 -0.04 3.22 3.13 3iweA1 PRO 340 HA -0.91 0.14 0.76 -0.51 4.44 3.93 3iweA1 PRO 340 HB2 -0.27 0.03 0.05 -0.04 2.28 2.05 3iweA1 PRO 340 HB3 -0.54 0.04 0.19 -0.04 2.02 1.68 3iweA1 PRO 340 HG2 -0.15 0.03 0.10 -0.04 2.03 1.96 3iweA1 PRO 340 HG3 -0.46 0.03 0.09 -0.04 2.03 1.65 3iweA1 PRO 340 HD2 -0.06 0.09 0.21 -0.04 3.68 3.88 3iweA1 PRO 340 HD3 0.07 0.13 0.19 -0.04 3.65 3.99 3iweA1 MET 341 H -0.30 0.60 0.36 -0.55 8.47 8.59 3iweA1 MET 341 HA -0.08 -0.05 0.55 -0.75 4.52 4.18 3iweA1 MET 341 HB2 -0.10 -0.04 -0.03 -0.04 2.15 1.94 3iweA1 MET 341 HB3 -0.16 0.08 0.12 -0.04 2.03 2.03 3iweA1 MET 341 HG2 -0.01 0.06 -0.21 -0.04 2.63 2.42 3iweA1 MET 341 HG3 -0.06 -0.09 -0.06 -0.04 2.56 2.31 3iweA1 MET 341 HE3 0.08 -0.00 -0.27 -0.04 2.10 1.86 3iweA1 GLU 342 H -0.03 0.07 0.19 -0.55 8.60 8.29 3iweA1 GLU 342 HA -0.01 0.28 0.81 -0.75 4.29 4.61 3iweA1 GLU 342 HB2 0.01 -0.07 0.04 -0.04 2.09 2.03 3iweA1 GLU 342 HB3 0.04 -0.10 0.16 -0.04 1.99 2.04 3iweA1 GLU 342 HG2 -0.04 0.06 -0.04 -0.04 2.34 2.28 3iweA1 GLU 342 HG3 -0.06 0.21 -0.30 -0.04 2.34 2.16 3iweA1 THR 343 H 0.20 0.22 0.16 -0.55 8.28 8.31 3iweA1 THR 343 HA 0.13 0.11 0.39 -0.75 4.39 4.27 3iweA1 THR 343 HB 0.05 -0.02 0.15 -0.04 4.32 4.45 3iweA1 THR 343 HG23 -0.03 0.02 -0.04 -0.04 1.22 1.12 3iweA1 LYS 344 H 0.04 0.09 -0.16 -0.55 8.42 7.85 3iweA1 LYS 344 HA 0.02 0.10 0.38 -0.75 4.32 4.06 3iweA1 LYS 344 HB2 0.01 0.05 0.10 -0.04 1.87 1.99 3iweA1 LYS 344 HB3 0.02 0.00 0.09 -0.04 1.79 1.86 3iweA1 LYS 344 HG2 0.02 -0.11 -0.05 -0.04 1.46 1.28 3iweA1 LYS 344 HG3 0.02 0.04 -0.27 -0.04 1.46 1.21 3iweA1 LYS 344 HD2 0.01 0.03 -0.02 -0.04 1.69 1.67 3iweA1 LYS 344 HD3 0.01 -0.00 0.00 -0.04 1.68 1.65 3iweA1 LYS 344 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 3iweA1 LYS 344 HE3 0.01 0.02 -0.06 -0.04 2.99 2.92 3iweA1 ASP 345 H 0.04 0.42 -0.50 -0.55 8.40 7.80 3iweA1 ASP 345 HA 0.01 0.10 0.62 -0.75 4.63 4.61 3iweA1 ASP 345 HB2 -0.00 0.15 0.05 -0.04 2.71 2.87 3iweA1 ASP 345 HB3 -0.02 -0.05 0.08 -0.04 2.70 2.67 3iweA1 ILE 346 H 0.04 0.48 -0.19 -0.55 8.25 8.02 3iweA1 ILE 346 HA 0.03 0.02 0.25 -0.75 4.18 3.73 3iweA1 ILE 346 HB 0.02 0.12 0.16 -0.04 1.89 2.15 3iweA1 ILE 346 HG12 0.10 -0.02 -0.01 -0.04 1.49 1.52 3iweA1 ILE 346 HG13 0.10 0.02 0.04 -0.04 1.21 1.33 3iweA1 ILE 346 HG23 0.03 -0.03 -0.10 -0.04 0.93 0.79 3iweA1 ILE 346 HD13 -0.03 0.01 0.06 -0.04 0.88 0.88 3iweA1 PRO 347 HA 0.04 0.04 0.38 -0.51 4.44 4.39 3iweA1 PRO 347 HB2 0.02 0.05 0.04 -0.04 2.28 2.35 3iweA1 PRO 347 HB3 0.02 0.03 0.07 -0.04 2.02 2.09 3iweA1 PRO 347 HG2 0.01 0.09 0.05 -0.04 2.03 2.14 3iweA1 PRO 347 HG3 -0.00 0.01 0.04 -0.04 2.03 2.04 3iweA1 PRO 347 HD2 0.02 0.26 -0.14 -0.04 3.68 3.77 3iweA1 PRO 347 HD3 0.01 0.13 0.07 -0.04 3.65 3.82 3iweA1 VAL 348 H 0.02 0.22 -0.17 -0.55 8.24 7.76 3iweA1 VAL 348 HA 0.04 0.05 0.43 -0.75 4.13 3.90 3iweA1 VAL 348 HB 0.03 0.01 0.11 -0.04 2.12 2.22 3iweA1 VAL 348 HG13 0.02 0.01 0.01 -0.04 0.97 0.97 3iweA1 VAL 348 HG23 0.04 -0.01 0.03 -0.04 0.95 0.97 3iweA1 VAL 349 H -0.02 0.63 -0.15 -0.55 8.24 8.14 3iweA1 VAL 349 HA -0.09 -0.00 0.39 -0.75 4.13 3.67 3iweA1 VAL 349 HB -0.17 0.12 0.03 -0.04 2.12 2.07 3iweA1 VAL 349 HG13 -1.00 -0.01 -0.20 -0.04 0.97 -0.28 3iweA1 VAL 349 HG23 -0.27 0.01 -0.08 -0.04 0.95 0.57 3iweA1 HIS 350 H 0.08 0.54 -0.16 -0.55 8.41 8.33 3iweA1 HIS 350 HA -0.01 0.01 0.38 -0.75 4.63 4.25 3iweA1 HIS 350 HB2 0.02 -0.03 0.08 -0.04 3.26 3.30 3iweA1 HIS 350 HB3 0.01 0.18 0.19 -0.04 3.20 3.53 3iweA1 HIS 350 HD2 0.07 0.03 -0.32 -0.04 6.97 6.70 3iweA1 HIS 350 HE1 0.02 -0.00 -0.06 -0.04 7.75 7.67 3iweA1 GLN 351 H 0.09 0.53 -0.09 -0.55 8.47 8.46 3iweA1 GLN 351 HA -0.04 0.01 0.38 -0.75 4.36 3.95 3iweA1 GLN 351 HB2 0.07 0.02 0.11 -0.04 2.15 2.31 3iweA1 GLN 351 HB3 0.04 0.08 0.17 -0.04 2.02 2.27 3iweA1 GLN 351 HG2 0.01 0.01 -0.19 -0.04 2.40 2.19 3iweA1 GLN 351 HG3 0.02 -0.03 0.02 -0.04 2.39 2.36 3iweA1 GLN 351 HE21 0.02 -0.02 -0.02 -0.04 6.97 6.92 3iweA1 GLN 351 HE22 0.03 -0.00 -0.01 -0.04 7.69 7.66 3iweA1 LEU 352 H 0.04 0.73 -0.09 -0.55 8.37 8.51 3iweA1 LEU 352 HA 0.03 0.00 0.35 -0.75 4.35 3.98 3iweA1 LEU 352 HB2 0.21 0.08 0.09 -0.04 1.64 1.99 3iweA1 LEU 352 HB3 0.09 -0.09 -0.13 -0.04 1.64 1.47 3iweA1 LEU 352 HG 0.06 0.09 0.01 -0.04 1.64 1.76 3iweA1 LEU 352 HD13 0.14 -0.01 -0.37 -0.04 0.93 0.64 3iweA1 LEU 352 HD23 0.02 -0.00 -0.09 -0.04 0.89 0.78 3iweA1 LEU 353 H 0.07 0.63 -0.20 -0.55 8.37 8.32 3iweA1 LEU 353 HA 0.09 -0.03 0.34 -0.75 4.35 3.99 3iweA1 LEU 353 HB2 0.10 -0.00 0.04 -0.04 1.64 1.74 3iweA1 LEU 353 HB3 -0.06 0.09 0.11 -0.04 1.64 1.74 3iweA1 LEU 353 HG -0.03 0.03 -0.22 -0.04 1.64 1.37 3iweA1 LEU 353 HD13 -0.01 -0.02 -0.05 -0.04 0.93 0.82 3iweA1 LEU 353 HD23 -0.07 -0.01 -0.09 -0.04 0.89 0.67 3iweA1 THR 354 H -0.14 0.60 -0.10 -0.55 8.28 8.09 3iweA1 THR 354 HA -0.09 0.02 0.35 -0.75 4.39 3.93 3iweA1 THR 354 HB -0.16 0.06 0.14 -0.04 4.32 4.32 3iweA1 THR 354 HG23 -0.09 -0.02 -0.08 -0.04 1.22 0.99 3iweA1 ARG 355 H -0.03 0.49 -0.14 -0.55 8.46 8.22 3iweA1 ARG 355 HA -0.05 0.03 0.44 -0.75 4.34 4.01 3iweA1 ARG 355 HB2 -0.00 0.09 0.13 -0.04 1.90 2.08 3iweA1 ARG 355 HB3 -0.03 -0.04 0.01 -0.04 1.80 1.70 3iweA1 ARG 355 HG2 -0.03 -0.04 0.02 -0.04 1.67 1.59 3iweA1 ARG 355 HG3 -0.03 0.05 0.05 -0.04 1.67 1.71 3iweA1 ARG 355 HD2 -0.00 0.01 -0.04 -0.04 3.22 3.15 3iweA1 ARG 355 HD3 -0.01 -0.03 -0.01 -0.04 3.22 3.12 3iweA1 TYR 356 H 0.10 0.52 -0.12 -0.55 8.29 8.24 3iweA1 TYR 356 HA -0.12 -0.00 0.44 -0.75 4.56 4.11 3iweA1 TYR 356 HB2 -0.10 0.02 0.13 -0.04 3.06 3.08 3iweA1 TYR 356 HB3 -0.03 0.08 0.15 -0.04 2.98 3.15 3iweA1 TYR 356 HD2 -0.04 0.06 -0.00 -0.04 7.15 7.13 3iweA1 TYR 356 HE2 -0.07 -0.03 0.08 -0.04 6.85 6.79 3iweA1 LEU 357 H 0.06 0.54 -0.21 -0.55 8.37 8.22 3iweA1 LEU 357 HA 0.21 -0.02 0.32 -0.75 4.35 4.10 3iweA1 LEU 357 HB2 0.03 0.12 0.11 -0.04 1.64 1.86 3iweA1 LEU 357 HB3 0.11 -0.02 0.07 -0.04 1.64 1.76 3iweA1 LEU 357 HG 0.18 0.08 0.07 -0.04 1.64 1.93 3iweA1 LEU 357 HD13 -0.03 -0.02 0.01 -0.04 0.93 0.85 3iweA1 LEU 357 HD23 0.35 -0.01 0.06 -0.04 0.89 1.24 3iweA1 LYS 358 H -0.14 0.32 -0.43 -0.55 8.42 7.62 3iweA1 LYS 358 HA -0.13 0.04 0.29 -0.75 4.32 3.78 3iweA1 LYS 358 HB2 -0.16 0.05 0.08 -0.04 1.87 1.80 3iweA1 LYS 358 HB3 -0.12 -0.07 0.05 -0.04 1.79 1.61 3iweA1 LYS 358 HG2 -0.10 0.25 0.18 -0.04 1.46 1.74 3iweA1 LYS 358 HG3 -0.09 -0.10 0.09 -0.04 1.46 1.32 3iweA1 GLN 359 H -0.51 0.26 -0.31 -0.55 8.47 7.37 3iweA1 GLN 359 HA -0.33 0.03 0.38 -0.75 4.36 3.69 3iweA1 GLN 359 HB2 -0.51 -0.08 0.12 -0.04 2.15 1.64 3iweA1 GLN 359 HB3 -0.48 -0.03 0.10 -0.04 2.02 1.57 3iweA1 GLN 359 HG2 -1.45 0.28 0.08 -0.04 2.40 1.27 3iweA1 GLN 359 HG3 -2.17 -0.03 -0.22 -0.04 2.39 -0.08 3iweA1 GLN 359 HE21 -0.72 -0.13 0.09 -0.04 6.97 6.16 3iweA1 GLN 359 HE22 -1.24 0.46 0.20 -0.04 7.69 7.07 3iweA1 PHE 360 H -0.36 0.47 -0.34 -0.55 8.34 7.55 3iweA1 PHE 360 HA -0.34 0.10 0.91 -0.75 4.62 4.55 3iweA1 PHE 360 HB2 -0.11 0.06 -0.06 -0.04 3.15 2.99 3iweA1 PHE 360 HB3 -0.16 0.06 -0.10 -0.04 3.06 2.82 3iweA1 PHE 360 HD2 -0.14 0.14 0.04 -0.04 7.28 7.27 3iweA1 PHE 360 HE2 -0.21 -0.02 -0.08 -0.04 7.38 7.03 3iweA1 PHE 360 HZ -0.21 -0.11 0.02 -0.04 7.32 6.98 3iweA1 HIS 361 H -0.05 0.48 0.31 -0.55 8.41 8.62 3iweA1 HIS 361 HA -0.07 0.27 0.88 -0.75 4.63 4.96 3iweA1 HIS 361 HB2 -0.27 0.00 0.08 -0.04 3.26 3.03 3iweA1 HIS 361 HB3 -0.88 -0.09 0.14 -0.04 3.20 2.32 3iweA1 HIS 361 HD2 0.06 -0.08 0.04 -0.04 6.97 6.95 3iweA1 HIS 361 HE1 0.08 0.00 -0.06 -0.04 7.75 7.73 3iweA1 LEU 362 H -0.02 0.21 0.11 -0.55 8.37 8.13 3iweA1 LEU 362 HA -0.05 0.41 0.89 -0.75 4.35 4.86 3iweA1 LEU 362 HB2 -0.12 0.06 -0.03 -0.04 1.64 1.50 3iweA1 LEU 362 HB3 -0.14 -0.17 0.17 -0.04 1.64 1.47 3iweA1 LEU 362 HG -0.03 -0.05 -0.25 -0.04 1.64 1.27 3iweA1 LEU 362 HD13 -0.02 0.05 -0.09 -0.04 0.93 0.83 3iweA1 LEU 362 HD23 -0.05 -0.02 -0.10 -0.04 0.89 0.68 3iweA1 THR 363 H 0.05 0.67 0.19 -0.55 8.28 8.64 3iweA1 THR 363 HA 0.06 0.20 0.71 -0.75 4.39 4.61 3iweA1 THR 363 HB 0.09 0.10 0.08 -0.04 4.32 4.56 3iweA1 THR 363 HG23 0.16 0.03 -0.26 -0.04 1.22 1.11 3iweA1 PRO 364 HA 0.05 0.22 0.85 -0.51 4.44 5.05 3iweA1 PRO 364 HB2 0.02 -0.02 -0.07 -0.04 2.28 2.16 3iweA1 PRO 364 HB3 0.01 0.01 0.04 -0.04 2.02 2.04 3iweA1 PRO 364 HG2 -0.09 -0.01 0.03 -0.04 2.03 1.92 3iweA1 PRO 364 HG3 -0.06 0.00 0.07 -0.04 2.03 2.00 3iweA1 PRO 364 HD2 0.09 0.19 0.31 -0.04 3.68 4.23 3iweA1 PRO 364 HD3 0.13 0.07 0.25 -0.04 3.65 4.05 3iweA1 VAL 365 H 0.06 0.82 0.22 -0.55 8.24 8.79 3iweA1 VAL 365 HA 0.03 0.16 0.74 -0.75 4.13 4.30 3iweA1 VAL 365 HB 0.06 -0.06 0.00 -0.04 2.12 2.08 3iweA1 VAL 365 HG13 0.04 -0.01 -0.16 -0.04 0.97 0.80 3iweA1 VAL 365 HG23 0.05 0.01 -0.28 -0.04 0.95 0.68 3iweA1 MET 366 H 0.07 0.23 -0.03 -0.55 8.47 8.20 3iweA1 MET 366 HA 0.17 0.12 0.77 -0.75 4.52 4.83 3iweA1 MET 366 HB2 0.19 0.01 0.00 -0.04 2.15 2.31 3iweA1 MET 366 HB3 0.29 -0.02 -0.08 -0.04 2.03 2.18 3iweA1 MET 366 HG2 0.21 0.03 -0.15 -0.04 2.63 2.68 3iweA1 MET 366 HG3 0.08 0.02 -0.23 -0.04 2.56 2.39 3iweA1 MET 366 HE3 -0.23 0.02 -0.08 -0.04 2.10 1.76 3iweA1 SER 367 H 0.15 0.13 0.18 -0.55 8.46 8.37 3iweA1 SER 367 HA 0.10 0.20 0.62 -0.75 4.49 4.66 3iweA1 SER 367 HB2 0.01 -0.02 0.17 -0.04 3.95 4.07 3iweA1 SER 367 HB3 0.06 0.17 0.13 -0.04 3.93 4.25 3iweA1 GLN 368 H -0.20 0.20 0.15 -0.55 8.47 8.08 3iweA1 GLN 368 HA -0.20 0.14 0.44 -0.75 4.36 3.99 3iweA1 GLN 368 HB2 -0.42 0.06 0.12 -0.04 2.15 1.87 3iweA1 GLN 368 HB3 -0.14 0.00 0.07 -0.04 2.02 1.91 3iweA1 GLN 368 HG2 -0.06 0.00 -0.12 -0.04 2.40 2.18 3iweA1 GLN 368 HG3 -0.10 0.03 -0.03 -0.04 2.39 2.25 3iweA1 GLN 368 HE21 -0.03 0.03 -0.01 -0.04 6.97 6.92 3iweA1 GLN 368 HE22 -0.04 0.00 -0.05 -0.04 7.69 7.56 3iweA1 GLU 369 H -0.02 0.08 -0.10 -0.55 8.60 8.01 3iweA1 GLU 369 HA 0.00 0.12 0.51 -0.75 4.29 4.17 3iweA1 GLU 369 HB2 -0.00 -0.04 0.07 -0.04 2.09 2.08 3iweA1 GLU 369 HB3 -0.01 0.09 -0.01 -0.04 1.99 2.02 3iweA1 GLU 369 HG2 -0.02 -0.06 0.04 -0.04 2.34 2.25 3iweA1 GLU 369 HG3 -0.02 0.06 0.03 -0.04 2.34 2.37 3iweA1 GLU 370 H 0.08 0.00 -0.29 -0.55 8.60 7.85 3iweA1 GLU 370 HA -0.01 0.13 0.56 -0.75 4.29 4.22 3iweA1 GLU 370 HB2 0.21 -0.05 0.14 -0.04 2.09 2.35 3iweA1 GLU 370 HB3 0.39 0.08 -0.01 -0.04 1.99 2.41 3iweA1 GLU 370 HG2 0.13 0.14 0.07 -0.04 2.34 2.64 3iweA1 GLU 370 HG3 0.08 -0.10 0.05 -0.04 2.34 2.32 3iweA1 VAL 371 H 0.22 0.44 -0.24 -0.55 8.24 8.11 3iweA1 VAL 371 HA 0.59 0.05 0.34 -0.75 4.13 4.35 3iweA1 VAL 371 HB 0.22 0.04 0.12 -0.04 2.12 2.46 3iweA1 VAL 371 HG13 0.13 -0.01 -0.21 -0.04 0.97 0.83 3iweA1 VAL 371 HG23 0.34 0.01 -0.08 -0.04 0.95 1.18 3iweA1 GLU 372 H 0.13 0.47 -0.18 -0.55 8.60 8.49 3iweA1 GLU 372 HA 0.17 -0.03 0.39 -0.75 4.29 4.07 3iweA1 GLU 372 HB2 0.03 -0.04 0.11 -0.04 2.09 2.15 3iweA1 GLU 372 HB3 0.04 0.14 0.17 -0.04 1.99 2.29 3iweA1 GLU 372 HG2 -0.02 0.08 -0.24 -0.04 2.34 2.12 3iweA1 GLU 372 HG3 -0.06 -0.06 0.01 -0.04 2.34 2.19 3iweA1 HIS 373 H 0.10 0.40 -0.20 -0.55 8.41 8.16 3iweA1 HIS 373 HA -0.03 0.01 0.36 -0.75 4.63 4.22 3iweA1 HIS 373 HB2 -0.25 -0.04 0.16 -0.04 3.26 3.10 3iweA1 HIS 373 HB3 -0.63 0.06 0.19 -0.04 3.20 2.78 3iweA1 HIS 373 HD2 -2.94 -0.02 -0.18 -0.04 6.97 3.78 3iweA1 HIS 373 HE1 -0.19 0.00 -0.09 -0.04 7.75 7.43 3iweA1 TRP 374 H 0.18 0.56 -0.10 -0.55 7.97 8.06 3iweA1 TRP 374 HA 0.23 0.09 0.33 -0.75 4.62 4.51 3iweA1 TRP 374 HB2 -0.06 0.00 0.02 -0.04 3.23 3.15 3iweA1 TRP 374 HB3 -0.06 -0.07 -0.02 -0.04 3.23 3.03 3iweA1 TRP 374 HD1 0.10 -0.09 -0.13 -0.04 7.22 7.06 3iweA1 TRP 374 HE1 0.03 -0.02 -0.01 -0.04 10.20 10.16 3iweA1 TRP 374 HE3 -1.02 -0.00 -0.06 -0.04 7.59 6.47 3iweA1 TRP 374 HZ2 -0.08 0.03 -0.02 -0.04 7.44 7.32 3iweA1 TRP 374 HZ3 -1.84 -0.08 -0.20 -0.04 7.13 4.97 3iweA1 TRP 374 HH2 -0.32 0.17 0.02 -0.04 7.19 7.01 3iweA1 PHE 375 H 0.41 0.37 -0.29 -0.55 8.34 8.28 3iweA1 PHE 375 HA 0.36 0.18 0.86 -0.75 4.62 5.27 3iweA1 PHE 375 HB2 0.11 0.10 -0.06 -0.04 3.15 3.26 3iweA1 PHE 375 HB3 0.03 -0.11 -0.09 -0.04 3.06 2.84 3iweA1 PHE 375 HD2 0.29 0.06 -0.05 -0.04 7.28 7.55 3iweA1 PHE 375 HE2 0.28 -0.07 -0.08 -0.04 7.38 7.47 3iweA1 PHE 375 HZ -0.35 -0.01 -0.11 -0.04 7.32 6.81 3iweA1 TYR 376 H 0.32 0.48 0.01 -0.55 8.29 8.55 3iweA1 TYR 376 HA 0.03 -0.04 0.35 -0.75 4.56 4.14 3iweA1 TYR 376 HB2 0.04 -0.07 0.13 -0.04 3.06 3.12 3iweA1 TYR 376 HB3 -0.00 0.07 0.07 -0.04 2.98 3.08 3iweA1 TYR 376 HD2 -0.03 -0.00 -0.19 -0.04 7.15 6.89 3iweA1 TYR 376 HE2 -0.03 -0.16 -0.06 -0.04 6.85 6.56 3iweA1 PRO 377 HA -0.21 0.18 0.29 -0.51 4.44 4.19 3iweA1 PRO 377 HB2 -0.37 -0.04 0.13 -0.04 2.28 1.96 3iweA1 PRO 377 HB3 -0.26 -0.05 0.19 -0.04 2.02 1.86 3iweA1 PRO 377 HG2 -0.39 0.12 0.24 -0.04 2.03 1.96 3iweA1 PRO 377 HG3 -0.27 -0.08 0.28 -0.04 2.03 1.93 3iweA1 PRO 377 HD2 -1.04 0.05 0.15 -0.04 3.68 2.81 3iweA1 PRO 377 HD3 -0.31 0.07 0.21 -0.04 3.65 3.58 3iweA1 GLN 378 H -0.24 0.53 0.33 -0.55 8.47 8.53 3iweA1 GLN 378 HA -0.12 0.09 0.71 -0.75 4.36 4.29 3iweA1 GLN 378 HB2 -0.38 -0.10 0.16 -0.04 2.15 1.79 3iweA1 GLN 378 HB3 -0.18 -0.02 0.02 -0.04 2.02 1.81 3iweA1 GLN 378 HG2 -0.05 0.02 -0.01 -0.04 2.40 2.32 3iweA1 GLN 378 HG3 -0.16 0.28 -0.24 -0.04 2.39 2.23 3iweA1 GLN 378 HE21 -0.07 -0.02 -0.03 -0.04 6.97 6.81 3iweA1 GLN 378 HE22 -0.09 -0.05 -0.01 -0.04 7.69 7.50 3iweA1 GLU 379 H -0.08 0.14 0.09 -0.55 8.60 8.21 3iweA1 GLU 379 HA -0.04 0.00 0.33 -0.75 4.29 3.83 3iweA1 GLU 379 HB2 -0.02 0.00 0.06 -0.04 2.09 2.09 3iweA1 GLU 379 HB3 -0.04 0.00 0.11 -0.04 1.99 2.02 3iweA1 GLU 379 HG2 -0.04 -0.00 0.09 -0.04 2.34 2.35 3iweA1 GLU 379 HG3 -0.03 -0.01 0.01 -0.04 2.34 2.27 3iweA1 ASN 380 H 0.03 0.17 0.15 -0.55 8.53 8.33 3iweA1 ASN 380 HA 0.08 0.05 0.31 -0.75 4.76 4.43 3iweA1 ASN 380 HB2 0.00 0.16 0.03 -0.04 2.88 3.04 3iweA1 ASN 380 HB3 0.03 -0.01 0.19 -0.04 2.79 2.96 3iweA1 ASN 380 HD21 -0.02 0.03 -0.08 -0.04 7.03 6.92 3iweA1 ASN 380 HD22 -0.02 0.04 -0.15 -0.04 7.74 7.57 3iweA1 ILE 381 H -0.09 0.34 -0.27 -0.55 8.25 7.68 3iweA1 ILE 381 HA 0.08 0.19 0.95 -0.75 4.18 4.65 3iweA1 ILE 381 HB -0.47 0.04 0.08 -0.04 1.89 1.50 3iweA1 ILE 381 HG12 0.01 -0.10 -0.17 -0.04 1.49 1.19 3iweA1 ILE 381 HG13 -0.08 0.09 -0.48 -0.04 1.21 0.70 3iweA1 ILE 381 HG23 -1.09 0.00 -0.08 -0.04 0.93 -0.27 3iweA1 ILE 381 HD13 -0.14 -0.01 -0.18 -0.04 0.88 0.50 3iweA1 ILE 382 H -0.35 0.49 0.29 -0.55 8.25 8.14 3iweA1 ILE 382 HA -0.25 0.17 0.98 -0.75 4.18 4.32 3iweA1 ILE 382 HB -1.30 0.03 -0.14 -0.04 1.89 0.43 3iweA1 ILE 382 HG12 0.03 0.32 -0.12 -0.04 1.49 1.69 3iweA1 ILE 382 HG13 -0.07 -0.06 -0.42 -0.04 1.21 0.62 3iweA1 ILE 382 HG23 -0.68 -0.02 -0.07 -0.04 0.93 0.11 3iweA1 ILE 382 HD13 0.03 -0.02 -0.09 -0.04 0.88 0.76 3iweA1 ASP 383 H -0.23 0.66 0.33 -0.55 8.40 8.61 3iweA1 ASP 383 HA -0.17 0.11 0.95 -0.75 4.63 4.76 3iweA1 ASP 383 HB2 -1.07 0.06 0.11 -0.04 2.71 1.77 3iweA1 ASP 383 HB3 -0.20 -0.00 -0.07 -0.04 2.70 2.39 3iweA1 THR 384 H -0.17 0.23 0.22 -0.55 8.28 8.01 3iweA1 THR 384 HA 0.21 0.30 1.04 -0.75 4.39 5.18 3iweA1 THR 384 HB 0.00 -0.02 0.15 -0.04 4.32 4.40 3iweA1 THR 384 HG23 0.07 -0.02 -0.11 -0.04 1.22 1.12 3iweA1 PHE 385 H 0.38 0.66 0.33 -0.55 8.34 9.15 3iweA1 PHE 385 HA 0.03 0.16 1.04 -0.75 4.62 5.11 3iweA1 PHE 385 HB2 0.10 -0.07 0.03 -0.04 3.15 3.18 3iweA1 PHE 385 HB3 0.07 0.03 -0.11 -0.04 3.06 3.01 3iweA1 PHE 385 HD2 0.02 -0.04 -0.38 -0.04 7.28 6.84 3iweA1 PHE 385 HE2 0.02 0.01 -0.12 -0.04 7.38 7.24 3iweA1 PHE 385 HZ 0.06 0.03 -0.06 -0.04 7.32 7.30 3iweA1 VAL 386 H 0.08 0.62 0.26 -0.55 8.24 8.65 3iweA1 VAL 386 HA 0.20 0.19 1.05 -0.75 4.13 4.81 3iweA1 VAL 386 HB 0.08 0.01 0.03 -0.04 2.12 2.20 3iweA1 VAL 386 HG13 0.01 -0.02 -0.09 -0.04 0.97 0.83 3iweA1 VAL 386 HG23 0.02 0.01 -0.14 -0.04 0.95 0.81 3iweA1 VAL 387 H 0.11 0.59 0.27 -0.55 8.24 8.65 3iweA1 VAL 387 HA 0.07 0.27 0.69 -0.75 4.13 4.41 3iweA1 VAL 387 HB 0.05 -0.20 0.18 -0.04 2.12 2.11 3iweA1 VAL 387 HG13 0.04 0.05 -0.23 -0.04 0.97 0.78 3iweA1 VAL 387 HG23 0.06 -0.00 -0.19 -0.04 0.95 0.77 3iweA1 GLU 388 H 0.05 0.76 0.05 -0.55 8.60 8.91 3iweA1 GLU 388 HA 0.03 0.13 0.65 -0.75 4.29 4.36 3iweA1 GLU 388 HB2 0.03 -0.06 -0.09 -0.04 2.09 1.93 3iweA1 GLU 388 HB3 0.03 0.10 0.11 -0.04 1.99 2.19 3iweA1 GLU 388 HG2 0.02 0.05 -0.35 -0.04 2.34 2.02 3iweA1 GLU 388 HG3 0.02 0.03 -0.40 -0.04 2.34 1.95 3iweA1 ASN 389 H 0.03 0.59 0.14 -0.55 8.53 8.74 3iweA1 ASN 389 HA 0.02 0.21 0.26 -0.75 4.76 4.50 3iweA1 ASN 389 HB2 0.02 -0.08 0.16 -0.04 2.88 2.94 3iweA1 ASN 389 HB3 0.02 0.08 0.05 -0.04 2.79 2.90 3iweA1 ASN 389 HD21 0.02 0.03 -0.02 -0.04 7.03 7.01 3iweA1 ASN 389 HD22 0.02 0.06 -0.00 -0.04 7.74 7.77 3iweA1 ALA 390 H 0.01 0.17 0.13 -0.55 8.40 8.16 3iweA1 ALA 390 HA 0.01 0.17 0.38 -0.75 4.34 4.14 3iweA1 ALA 390 HB3 0.01 0.02 0.10 -0.04 1.41 1.50 3iweA1 ASN 391 H 0.01 -0.05 -0.37 -0.55 8.53 7.58 3iweA1 ASN 391 HA 0.01 0.23 0.76 -0.75 4.76 5.01 3iweA1 ASN 391 HB2 0.01 -0.09 0.01 -0.04 2.88 2.77 3iweA1 ASN 391 HB3 0.01 0.06 0.06 -0.04 2.79 2.87 3iweA1 ASN 391 HD21 0.01 0.02 -0.02 -0.04 7.03 7.00 3iweA1 ASN 391 HD22 0.01 0.02 0.00 -0.04 7.74 7.73 3iweA1 GLY 392 H 0.02 0.46 -0.34 -0.55 8.43 8.02 3iweA1 GLY 392 HA2 0.02 0.10 0.18 -0.51 4.01 3.80 3iweA1 GLY 392 HA3 0.01 0.14 0.58 -0.51 4.01 4.24 3iweA1 GLU 393 H 0.02 -0.08 -0.21 -0.55 8.60 7.78 3iweA1 GLU 393 HA 0.02 0.17 0.64 -0.75 4.29 4.37 3iweA1 GLU 393 HB2 0.02 0.06 -0.09 -0.04 2.09 2.03 3iweA1 GLU 393 HB3 0.02 -0.11 -0.01 -0.04 1.99 1.85 3iweA1 GLU 393 HG2 0.02 0.09 -0.34 -0.04 2.34 2.07 3iweA1 GLU 393 HG3 0.02 0.03 -0.02 -0.04 2.34 2.32 3iweA1 VAL 394 H 0.03 0.18 0.15 -0.55 8.24 8.04 3iweA1 VAL 394 HA 0.04 0.35 0.92 -0.75 4.13 4.69 3iweA1 VAL 394 HB 0.04 -0.04 0.13 -0.04 2.12 2.21 3iweA1 VAL 394 HG13 0.07 -0.01 -0.15 -0.04 0.97 0.84 3iweA1 VAL 394 HG23 0.03 0.01 -0.08 -0.04 0.95 0.87 3iweA1 THR 395 H 0.05 0.50 0.37 -0.55 8.28 8.65 3iweA1 THR 395 HA 0.03 0.25 0.86 -0.75 4.39 4.77 3iweA1 THR 395 HB 0.02 -0.08 0.04 -0.04 4.32 4.26 3iweA1 THR 395 HG23 0.02 0.04 -0.22 -0.04 1.22 1.02 3iweA1 ASP 396 H 0.07 0.23 0.29 -0.55 8.40 8.44 3iweA1 ASP 396 HA -0.04 0.25 0.79 -0.75 4.63 4.88 3iweA1 ASP 396 HB2 0.04 -0.05 0.02 -0.04 2.71 2.67 3iweA1 ASP 396 HB3 -0.01 0.19 0.21 -0.04 2.70 3.05 3iweA1 PHE 397 H -0.25 0.58 0.37 -0.55 8.34 8.48 3iweA1 PHE 397 HA 0.05 0.15 0.49 -0.75 4.62 4.56 3iweA1 PHE 397 HB2 0.04 0.13 0.08 -0.04 3.15 3.37 3iweA1 PHE 397 HB3 -0.01 -0.02 0.03 -0.04 3.06 3.02 3iweA1 PHE 397 HD2 -0.00 0.03 -0.30 -0.04 7.28 6.97 3iweA1 PHE 397 HE2 -0.13 0.05 -0.12 -0.04 7.38 7.14 3iweA1 PHE 397 HZ -0.44 0.02 -0.14 -0.04 7.32 6.73 3iweA1 LEU 398 H 0.32 0.65 0.37 -0.55 8.37 9.17 3iweA1 LEU 398 HA 0.15 0.13 0.92 -0.75 4.35 4.79 3iweA1 LEU 398 HB2 0.21 0.02 0.01 -0.04 1.64 1.84 3iweA1 LEU 398 HB3 0.09 -0.04 -0.07 -0.04 1.64 1.58 3iweA1 LEU 398 HG 0.27 0.04 0.11 -0.04 1.64 2.02 3iweA1 LEU 398 HD13 0.31 0.01 -0.30 -0.04 0.93 0.91 3iweA1 LEU 398 HD23 0.03 0.01 -0.13 -0.04 0.89 0.75 3iweA1 SER 399 H 0.39 0.24 0.18 -0.55 8.46 8.72 3iweA1 SER 399 HA 0.26 0.26 0.83 -0.75 4.49 5.10 3iweA1 SER 399 HB2 0.62 0.11 0.14 -0.04 3.95 4.79 3iweA1 SER 399 HB3 0.67 0.01 0.04 -0.04 3.93 4.61 3iweA1 PHE 400 H -0.16 0.61 0.35 -0.55 8.34 8.58 3iweA1 PHE 400 HA 0.19 0.18 0.68 -0.75 4.62 4.91 3iweA1 PHE 400 HB2 -0.20 0.00 -0.17 -0.04 3.15 2.74 3iweA1 PHE 400 HB3 0.17 -0.01 -0.17 -0.04 3.06 3.00 3iweA1 PHE 400 HD2 0.05 -0.00 -0.33 -0.04 7.28 6.95 3iweA1 PHE 400 HE2 0.12 -0.00 -0.15 -0.04 7.38 7.30 3iweA1 PHE 400 HZ 0.14 0.03 -0.24 -0.04 7.32 7.21 3iweA1 TYR 401 H -0.05 0.55 0.26 -0.55 8.29 8.50 3iweA1 TYR 401 HA -0.00 0.21 1.19 -0.75 4.56 5.20 3iweA1 TYR 401 HB2 0.21 0.15 0.17 -0.04 3.06 3.55 3iweA1 TYR 401 HB3 -0.11 -0.02 0.05 -0.04 2.98 2.86 3iweA1 TYR 401 HD2 0.07 0.01 -0.25 -0.04 7.15 6.94 3iweA1 TYR 401 HE2 -0.09 0.03 -0.17 -0.04 6.85 6.58 3iweA1 THR 402 H 0.37 0.66 0.21 -0.55 8.28 8.98 3iweA1 THR 402 HA 0.37 0.13 0.65 -0.75 4.39 4.78 3iweA1 THR 402 HB 0.27 0.12 -0.20 -0.04 4.32 4.48 3iweA1 THR 402 HG23 0.23 -0.03 -0.13 -0.04 1.22 1.26 3iweA1 LEU 403 H 0.24 0.63 0.21 -0.55 8.37 8.90 3iweA1 LEU 403 HA -0.22 0.14 0.76 -0.75 4.35 4.28 3iweA1 LEU 403 HB2 -0.40 0.06 -0.19 -0.04 1.64 1.07 3iweA1 LEU 403 HB3 -0.24 -0.03 -0.01 -0.04 1.64 1.32 3iweA1 LEU 403 HG -0.48 -0.04 -0.20 -0.04 1.64 0.89 3iweA1 LEU 403 HD13 -1.20 0.01 -0.10 -0.04 0.93 -0.40 3iweA1 LEU 403 HD23 -1.45 -0.01 -0.08 -0.04 0.89 -0.69 3iweA1 PRO 404 HA 0.06 0.10 0.87 -0.51 4.44 4.96 3iweA1 PRO 404 HB2 0.04 0.01 -0.06 -0.04 2.28 2.23 3iweA1 PRO 404 HB3 0.03 -0.05 0.05 -0.04 2.02 2.01 3iweA1 PRO 404 HG2 0.04 0.18 0.10 -0.04 2.03 2.31 3iweA1 PRO 404 HG3 0.04 0.00 0.05 -0.04 2.03 2.08 3iweA1 PRO 404 HD2 -0.07 0.14 0.19 -0.04 3.68 3.89 3iweA1 PRO 404 HD3 0.05 0.10 0.02 -0.04 3.65 3.77 3iweA1 SER 405 H 0.03 0.57 0.36 -0.55 8.46 8.87 3iweA1 SER 405 HA 0.15 0.20 0.89 -0.75 4.49 4.97 3iweA1 SER 405 HB2 -0.00 -0.06 0.05 -0.04 3.95 3.90 3iweA1 SER 405 HB3 0.14 0.01 -0.11 -0.04 3.93 3.93 3iweA1 THR 406 H 0.11 0.65 0.21 -0.55 8.28 8.70 3iweA1 THR 406 HA 0.09 0.14 0.76 -0.75 4.39 4.62 3iweA1 THR 406 HB 0.07 -0.04 0.13 -0.04 4.32 4.44 3iweA1 THR 406 HG23 0.05 0.01 -0.14 -0.04 1.22 1.10 3iweA1 ILE 407 H 0.09 0.57 0.06 -0.55 8.25 8.42 3iweA1 ILE 407 HA 0.15 0.22 0.87 -0.75 4.18 4.66 3iweA1 ILE 407 HB 0.07 0.07 -0.08 -0.04 1.89 1.91 3iweA1 ILE 407 HG12 0.36 0.03 -0.22 -0.04 1.49 1.63 3iweA1 ILE 407 HG13 0.12 -0.11 -0.38 -0.04 1.21 0.80 3iweA1 ILE 407 HG23 0.05 0.02 -0.08 -0.04 0.93 0.88 3iweA1 ILE 407 HD13 0.00 -0.04 -0.37 -0.04 0.88 0.44 3iweA1 MET 408 H -0.09 0.60 0.13 -0.55 8.47 8.57 3iweA1 MET 408 HA 0.01 0.00 0.35 -0.75 4.52 4.13 3iweA1 MET 408 HB2 -0.09 0.00 0.03 -0.04 2.15 2.05 3iweA1 MET 408 HB3 -0.03 0.00 0.00 -0.04 2.03 1.96 3iweA1 MET 408 HG2 -0.01 0.00 -0.14 -0.04 2.63 2.44 3iweA1 MET 408 HG3 -0.01 0.00 -0.29 -0.04 2.56 2.21 3iweA1 MET 408 HE3 -0.04 0.06 -0.07 -0.04 2.10 2.01 3iweA1 ASN 409 H 0.02 0.13 0.17 -0.55 8.53 8.30 3iweA1 ASN 409 HA 0.01 0.00 0.32 -0.75 4.76 4.34 3iweA1 ASN 409 HB2 -0.02 0.16 -0.07 -0.04 2.88 2.91 3iweA1 ASN 409 HB3 -0.02 -0.03 0.15 -0.04 2.79 2.86 3iweA1 ASN 409 HD21 -0.03 0.03 -0.04 -0.04 7.03 6.94 3iweA1 ASN 409 HD22 -0.04 0.13 -0.15 -0.04 7.74 7.63 3iweA1 HIS 410 H 0.12 0.20 -0.25 -0.55 8.41 7.94 3iweA1 HIS 410 HA 0.01 0.19 0.90 -0.75 4.63 4.98 3iweA1 HIS 410 HB2 0.02 0.10 -0.10 -0.04 3.26 3.25 3iweA1 HIS 410 HB3 0.06 0.34 0.12 -0.04 3.20 3.67 3iweA1 HIS 410 HD2 0.05 0.10 0.01 -0.04 6.97 7.08 3iweA1 HIS 410 HE1 0.12 -0.02 0.00 -0.04 7.75 7.82 3iweA1 PRO 411 HA 0.01 0.10 0.33 -0.51 4.44 4.37 3iweA1 PRO 411 HB2 -0.04 -0.01 0.01 -0.04 2.28 2.20 3iweA1 PRO 411 HB3 -0.03 0.02 0.08 -0.04 2.02 2.04 3iweA1 PRO 411 HG2 -0.14 0.02 0.10 -0.04 2.03 1.97 3iweA1 PRO 411 HG3 -0.09 0.07 0.07 -0.04 2.03 2.04 3iweA1 PRO 411 HD2 -0.63 0.03 0.23 -0.04 3.68 3.27 3iweA1 PRO 411 HD3 -0.28 0.30 0.34 -0.04 3.65 3.97 3iweA1 THR 412 H 0.38 -0.00 -0.12 -0.55 8.28 7.99 3iweA1 THR 412 HA -0.00 0.28 1.02 -0.75 4.39 4.94 3iweA1 THR 412 HB -0.17 -0.00 0.00 -0.04 4.32 4.11 3iweA1 THR 412 HG23 -0.03 -0.00 -0.13 -0.04 1.22 1.02 3iweA1 HIS 413 H 0.30 0.05 -0.00 -0.55 8.41 8.21 3iweA1 HIS 413 HA -0.03 0.15 0.94 -0.75 4.63 4.93 3iweA1 HIS 413 HB2 -0.69 0.02 0.09 -0.04 3.26 2.64 3iweA1 HIS 413 HB3 -0.18 0.00 -0.03 -0.04 3.20 2.95 3iweA1 HIS 413 HD2 -0.04 0.03 0.06 -0.04 6.97 6.97 3iweA1 HIS 413 HE1 0.02 -0.00 -0.03 -0.04 7.75 7.69 3iweA1 LYS 414 H 0.08 0.09 0.16 -0.55 8.42 8.19 3iweA1 LYS 414 HA 0.07 0.36 0.90 -0.75 4.32 4.90 3iweA1 LYS 414 HB2 0.05 -0.03 0.02 -0.04 1.87 1.87 3iweA1 LYS 414 HB3 0.05 0.00 0.06 -0.04 1.79 1.87 3iweA1 LYS 414 HG2 0.04 0.01 -0.30 -0.04 1.46 1.17 3iweA1 LYS 414 HG3 0.04 -0.01 -0.08 -0.04 1.46 1.37 3iweA1 LYS 414 HD2 0.05 -0.06 -0.05 -0.04 1.69 1.60 3iweA1 LYS 414 HD3 0.08 0.18 -0.38 -0.04 1.68 1.52 3iweA1 LYS 414 HE2 0.05 0.08 -0.31 -0.04 2.99 2.76 3iweA1 LYS 414 HE3 0.03 -0.09 -0.08 -0.04 2.99 2.82 3iweA1 SER 415 H 0.05 0.11 0.15 -0.55 8.46 8.23 3iweA1 SER 415 HA 0.06 0.00 0.95 -0.75 4.49 4.74 3iweA1 SER 415 HB2 0.03 0.00 -0.07 -0.04 3.95 3.87 3iweA1 SER 415 HB3 0.04 0.00 -0.24 -0.04 3.93 3.69 3iweA1 LEU 416 H 0.01 0.88 0.29 -0.55 8.37 9.01 3iweA1 LEU 416 HA -0.11 0.12 0.82 -0.75 4.35 4.43 3iweA1 LEU 416 HB2 -0.12 0.05 -0.04 -0.04 1.64 1.48 3iweA1 LEU 416 HB3 -0.17 -0.06 0.12 -0.04 1.64 1.50 3iweA1 LEU 416 HG -0.35 0.00 -0.07 -0.04 1.64 1.19 3iweA1 LEU 416 HD13 -0.87 0.01 -0.12 -0.04 0.93 -0.09 3iweA1 LEU 416 HD23 -0.43 -0.00 -0.32 -0.04 0.89 0.10 3iweA1 LYS 417 H -0.08 0.20 0.12 -0.55 8.42 8.11 3iweA1 LYS 417 HA 0.03 0.10 0.68 -0.75 4.32 4.38 3iweA1 LYS 417 HB2 -0.08 0.04 0.03 -0.04 1.87 1.82 3iweA1 LYS 417 HB3 -0.08 -0.02 0.22 -0.04 1.79 1.87 3iweA1 LYS 417 HG2 -0.22 -0.05 -0.28 -0.04 1.46 0.87 3iweA1 LYS 417 HG3 -0.10 -0.00 -0.07 -0.04 1.46 1.25 3iweA1 LYS 417 HD2 -0.24 -0.02 -0.08 -0.04 1.69 1.31 3iweA1 LYS 417 HD3 -0.46 0.17 -0.40 -0.04 1.68 0.94 3iweA1 LYS 417 HE2 -1.65 -0.06 -0.19 -0.04 2.99 1.05 3iweA1 LYS 417 HE3 -0.36 -0.05 -0.08 -0.04 2.99 2.46 3iweA1 ALA 418 H 0.13 0.28 0.09 -0.55 8.40 8.35 3iweA1 ALA 418 HA -0.07 0.19 1.01 -0.75 4.34 4.72 3iweA1 ALA 418 HB3 -0.14 0.08 -0.04 -0.04 1.41 1.26 3iweA1 ALA 419 H -0.43 0.55 0.37 -0.55 8.40 8.34 3iweA1 ALA 419 HA -0.41 0.30 0.92 -0.75 4.34 4.40 3iweA1 ALA 419 HB3 -1.33 -0.01 0.01 -0.04 1.41 0.03 3iweA1 TYR 420 H -0.30 0.65 0.26 -0.55 8.29 8.36 3iweA1 TYR 420 HA -0.48 0.19 1.06 -0.75 4.56 4.58 3iweA1 TYR 420 HB2 -1.79 -0.01 0.06 -0.04 3.06 1.28 3iweA1 TYR 420 HB3 -0.59 0.09 -0.08 -0.04 2.98 2.37 3iweA1 TYR 420 HD2 -0.09 0.03 -0.20 -0.04 7.15 6.86 3iweA1 TYR 420 HE2 0.04 0.10 -0.10 -0.04 6.85 6.85 3iweA1 SER 421 H -0.36 0.71 0.33 -0.55 8.46 8.59 3iweA1 SER 421 HA 0.19 0.04 0.52 -0.75 4.49 4.48 3iweA1 SER 421 HB2 0.28 0.02 0.12 -0.04 3.95 4.33 3iweA1 SER 421 HB3 0.13 -0.10 0.24 -0.04 3.93 4.16 3iweA1 PHE 422 H 0.43 0.49 0.22 -0.55 8.34 8.92 3iweA1 PHE 422 HA 0.17 0.15 0.68 -0.75 4.62 4.87 3iweA1 PHE 422 HB2 0.43 -0.03 -0.14 -0.04 3.15 3.37 3iweA1 PHE 422 HB3 0.43 -0.10 -0.00 -0.04 3.06 3.35 3iweA1 PHE 422 HD2 0.33 -0.00 -0.09 -0.04 7.28 7.47 3iweA1 PHE 422 HE2 -0.26 0.10 -0.16 -0.04 7.38 7.02 3iweA1 PHE 422 HZ -0.42 -0.00 -0.07 -0.04 7.32 6.79 3iweA1 TYR 423 H 0.57 0.18 0.08 -0.55 8.29 8.58 3iweA1 TYR 423 HA 0.08 0.21 0.90 -0.75 4.56 4.99 3iweA1 TYR 423 HB2 0.48 -0.02 0.02 -0.04 3.06 3.49 3iweA1 TYR 423 HB3 0.11 0.02 -0.08 -0.04 2.98 2.99 3iweA1 TYR 423 HD2 -0.64 -0.02 -0.09 -0.04 7.15 6.36 3iweA1 TYR 423 HE2 -0.47 0.18 -0.04 -0.04 6.85 6.48 3iweA1 ASN 424 H 0.06 0.25 0.06 -0.55 8.53 8.36 3iweA1 ASN 424 HA -0.18 0.26 1.03 -0.75 4.76 5.11 3iweA1 ASN 424 HB2 0.03 -0.02 0.09 -0.04 2.88 2.94 3iweA1 ASN 424 HB3 -0.05 0.01 0.01 -0.04 2.79 2.71 3iweA1 ASN 424 HD21 0.24 0.01 -0.13 -0.04 7.03 7.11 3iweA1 ASN 424 HD22 0.15 0.02 -0.13 -0.04 7.74 7.74 3iweA1 VAL 425 H -0.82 0.65 0.28 -0.55 8.24 7.81 3iweA1 VAL 425 HA -1.19 0.18 0.92 -0.75 4.13 3.29 3iweA1 VAL 425 HB -1.19 -0.08 0.06 -0.04 2.12 0.87 3iweA1 VAL 425 HG13 -0.31 0.00 -0.24 -0.04 0.97 0.38 3iweA1 VAL 425 HG23 -0.54 0.00 -0.24 -0.04 0.95 0.14 3iweA1 HIS 426 H -0.68 0.29 0.21 -0.55 8.41 7.69 3iweA1 HIS 426 HA -0.13 0.04 1.02 -0.75 4.63 4.80 3iweA1 HIS 426 HB2 -0.05 0.30 0.07 -0.04 3.26 3.55 3iweA1 HIS 426 HB3 -0.11 -0.05 -0.10 -0.04 3.20 2.90 3iweA1 HIS 426 HD2 -0.02 0.05 0.04 -0.04 6.97 7.00 3iweA1 HIS 426 HE1 0.07 0.04 0.00 -0.04 7.75 7.82 3iweA1 THR 427 H 0.01 -0.06 0.27 -0.55 8.28 7.96 3iweA1 THR 427 HA -0.02 0.21 0.72 -0.75 4.39 4.54 3iweA1 THR 427 HB -0.00 -0.02 0.13 -0.04 4.32 4.39 3iweA1 THR 427 HG23 -0.04 0.00 -0.12 -0.04 1.22 1.02 3iweA1 GLN 428 H 0.04 -0.20 0.21 -0.55 8.47 7.97 3iweA1 GLN 428 HA 0.04 0.26 0.82 -0.75 4.36 4.72 3iweA1 GLN 428 HB2 0.02 -0.06 -0.00 -0.04 2.15 2.07 3iweA1 GLN 428 HB3 0.02 0.00 0.04 -0.04 2.02 2.04 3iweA1 GLN 428 HG2 0.02 -0.01 -0.45 -0.04 2.40 1.92 3iweA1 GLN 428 HG3 0.02 -0.03 -0.07 -0.04 2.39 2.26 3iweA1 GLN 428 HE21 0.01 0.01 0.00 -0.04 6.97 6.95 3iweA1 GLN 428 HE22 0.01 -0.05 -0.03 -0.04 7.69 7.59 3iweA1 THR 429 H 0.04 -0.10 0.14 -0.55 8.28 7.81 3iweA1 THR 429 HA 0.01 0.23 0.77 -0.75 4.39 4.65 3iweA1 THR 429 HB 0.01 -0.05 0.05 -0.04 4.32 4.29 3iweA1 THR 429 HG23 -0.02 0.04 -0.11 -0.04 1.22 1.10 3iweA1 PRO 430 HA -0.10 0.12 0.42 -0.51 4.44 4.37 3iweA1 PRO 430 HB2 -0.06 -0.20 0.05 -0.04 2.28 2.03 3iweA1 PRO 430 HB3 -0.06 0.10 0.09 -0.04 2.02 2.11 3iweA1 PRO 430 HG2 -0.02 0.07 0.08 -0.04 2.03 2.11 3iweA1 PRO 430 HG3 -0.02 0.13 0.05 -0.04 2.03 2.16 3iweA1 PRO 430 HD2 -0.02 0.04 0.19 -0.04 3.68 3.84 3iweA1 PRO 430 HD3 -0.01 0.30 0.23 -0.04 3.65 4.14 3iweA1 LEU 431 H -0.37 0.23 0.15 -0.55 8.37 7.83 3iweA1 LEU 431 HA -0.17 0.09 0.34 -0.75 4.35 3.85 3iweA1 LEU 431 HB2 -0.68 0.08 0.10 -0.04 1.64 1.10 3iweA1 LEU 431 HB3 -0.19 0.00 0.07 -0.04 1.64 1.48 3iweA1 LEU 431 HG 0.02 -0.02 -0.23 -0.04 1.64 1.36 3iweA1 LEU 431 HD13 0.01 -0.00 -0.06 -0.04 0.93 0.84 3iweA1 LEU 431 HD23 0.24 0.02 -0.08 -0.04 0.89 1.03 3iweA1 LEU 432 H -0.10 0.10 -0.21 -0.55 8.37 7.62 3iweA1 LEU 432 HA -0.09 0.10 0.35 -0.75 4.35 3.96 3iweA1 LEU 432 HB2 -0.02 0.05 0.04 -0.04 1.64 1.67 3iweA1 LEU 432 HB3 -0.05 -0.06 -0.00 -0.04 1.64 1.49 3iweA1 LEU 432 HG -0.03 0.02 -0.19 -0.04 1.64 1.40 3iweA1 LEU 432 HD13 0.03 0.03 -0.01 -0.04 0.93 0.94 3iweA1 LEU 432 HD23 -0.01 0.02 -0.03 -0.04 0.89 0.83 3iweA1 ASP 433 H -0.08 0.11 -0.35 -0.55 8.40 7.54 3iweA1 ASP 433 HA -0.07 0.10 0.43 -0.75 4.63 4.33 3iweA1 ASP 433 HB2 -0.05 0.18 0.06 -0.04 2.71 2.85 3iweA1 ASP 433 HB3 -0.04 -0.04 -0.08 -0.04 2.70 2.50 3iweA1 LEU 434 H -0.10 0.48 -0.17 -0.55 8.37 8.04 3iweA1 LEU 434 HA -0.06 -0.00 0.35 -0.75 4.35 3.88 3iweA1 LEU 434 HB2 -0.11 0.08 0.08 -0.04 1.64 1.65 3iweA1 LEU 434 HB3 -0.09 0.01 -0.16 -0.04 1.64 1.35 3iweA1 LEU 434 HG -0.03 -0.01 -0.13 -0.04 1.64 1.42 3iweA1 LEU 434 HD13 -0.06 0.02 -0.20 -0.04 0.93 0.66 3iweA1 LEU 434 HD23 0.01 -0.03 -0.17 -0.04 0.89 0.66 3iweA1 MET 435 H -0.26 0.63 -0.19 -0.55 8.47 8.10 3iweA1 MET 435 HA -0.29 -0.00 0.36 -0.75 4.52 3.83 3iweA1 MET 435 HB2 -0.66 0.09 0.03 -0.04 2.15 1.57 3iweA1 MET 435 HB3 -0.72 0.00 -0.04 -0.04 2.03 1.23 3iweA1 MET 435 HG2 -0.66 0.16 -0.02 -0.04 2.63 2.07 3iweA1 MET 435 HG3 -2.47 -0.02 -0.08 -0.04 2.56 -0.06 3iweA1 MET 435 HE3 -0.06 -0.00 -0.07 -0.04 2.10 1.93 3iweA1 SER 436 H -0.18 0.45 -0.23 -0.55 8.46 7.96 3iweA1 SER 436 HA -0.14 0.09 0.50 -0.75 4.49 4.19 3iweA1 SER 436 HB2 -0.08 0.10 0.14 -0.04 3.95 4.06 3iweA1 SER 436 HB3 -0.09 0.05 0.16 -0.04 3.93 4.01 3iweA1 ASP 437 H -0.12 0.49 -0.23 -0.55 8.40 7.99 3iweA1 ASP 437 HA -0.11 0.02 0.50 -0.75 4.63 4.28 3iweA1 ASP 437 HB2 -0.08 0.18 0.15 -0.04 2.71 2.92 3iweA1 ASP 437 HB3 -0.10 -0.02 -0.01 -0.04 2.70 2.53 3iweA1 ALA 438 H -0.17 0.43 -0.17 -0.55 8.40 7.94 3iweA1 ALA 438 HA -0.04 -0.00 0.41 -0.75 4.34 3.95 3iweA1 ALA 438 HB3 -0.13 0.02 -0.01 -0.04 1.41 1.25 3iweA1 LEU 439 H -0.41 0.53 -0.23 -0.55 8.37 7.71 3iweA1 LEU 439 HA -0.57 -0.03 0.36 -0.75 4.35 3.36 3iweA1 LEU 439 HB2 -0.25 0.17 0.14 -0.04 1.64 1.67 3iweA1 LEU 439 HB3 -0.26 0.04 -0.04 -0.04 1.64 1.33 3iweA1 LEU 439 HG -0.49 0.13 0.04 -0.04 1.64 1.27 3iweA1 LEU 439 HD13 -0.14 0.00 -0.02 -0.04 0.93 0.73 3iweA1 LEU 439 HD23 -0.69 -0.03 -0.08 -0.04 0.89 0.06 3iweA1 VAL 440 H -0.18 0.41 -0.18 -0.55 8.24 7.75 3iweA1 VAL 440 HA -0.09 0.11 0.35 -0.75 4.13 3.74 3iweA1 VAL 440 HB -0.11 -0.04 0.03 -0.04 2.12 1.97 3iweA1 VAL 440 HG13 -0.05 0.03 -0.55 -0.04 0.97 0.35 3iweA1 VAL 440 HG23 -0.08 0.06 -0.05 -0.04 0.95 0.84 3iweA1 LEU 441 H -0.15 0.58 -0.18 -0.55 8.37 8.08 3iweA1 LEU 441 HA -0.05 0.03 0.37 -0.75 4.35 3.94 3iweA1 LEU 441 HB2 -0.08 0.10 0.09 -0.04 1.64 1.71 3iweA1 LEU 441 HB3 -0.03 -0.07 -0.08 -0.04 1.64 1.41 3iweA1 LEU 441 HG -0.24 0.05 0.01 -0.04 1.64 1.41 3iweA1 LEU 441 HD13 -0.88 -0.03 -0.17 -0.04 0.93 -0.19 3iweA1 LEU 441 HD23 -0.34 -0.01 -0.05 -0.04 0.89 0.46 3iweA1 ALA 442 H -0.21 0.62 -0.26 -0.55 8.40 8.00 3iweA1 ALA 442 HA 0.16 -0.04 0.35 -0.75 4.34 4.06 3iweA1 ALA 442 HB3 -0.37 0.01 -0.02 -0.04 1.41 0.99 3iweA1 LYS 443 H -0.06 0.63 -0.16 -0.55 8.42 8.27 3iweA1 LYS 443 HA 0.02 0.05 0.40 -0.75 4.32 4.04 3iweA1 LYS 443 HB2 -0.05 0.01 0.09 -0.04 1.87 1.87 3iweA1 LYS 443 HB3 -0.04 0.14 0.15 -0.04 1.79 2.00 3iweA1 LYS 443 HG2 -0.02 0.01 -0.02 -0.04 1.46 1.39 3iweA1 LYS 443 HG3 -0.01 -0.04 -0.19 -0.04 1.46 1.18 3iweA1 LYS 443 HD2 -0.02 -0.02 0.01 -0.04 1.69 1.62 3iweA1 LYS 443 HD3 -0.03 0.06 0.07 -0.04 1.68 1.74 3iweA1 LYS 443 HE2 -0.02 0.15 0.09 -0.04 2.99 3.17 3iweA1 LYS 443 HE3 -0.01 -0.04 0.02 -0.04 2.99 2.92 3iweA1 MET 444 H 0.01 0.62 -0.15 -0.55 8.47 8.40 3iweA1 MET 444 HA 0.01 0.01 0.39 -0.75 4.52 4.18 3iweA1 MET 444 HB2 0.04 0.10 0.14 -0.04 2.15 2.39 3iweA1 MET 444 HB3 0.03 -0.10 0.03 -0.04 2.03 1.95 3iweA1 MET 444 HG2 0.00 -0.00 0.09 -0.04 2.63 2.68 3iweA1 MET 444 HG3 -0.01 0.16 0.03 -0.04 2.56 2.69 3iweA1 MET 444 HE3 0.03 -0.03 0.02 -0.04 2.10 2.08 3iweA1 LYS 445 H 0.12 0.38 -0.39 -0.55 8.42 7.97 3iweA1 LYS 445 HA 0.04 0.05 0.52 -0.75 4.32 4.17 3iweA1 LYS 445 HB2 0.37 0.07 0.08 -0.04 1.87 2.35 3iweA1 LYS 445 HB3 0.09 -0.12 0.10 -0.04 1.79 1.81 3iweA1 LYS 445 HG2 0.17 -0.07 -0.02 -0.04 1.46 1.50 3iweA1 LYS 445 HG3 0.20 0.16 -0.02 -0.04 1.46 1.76 3iweA1 LYS 445 HD2 0.62 0.02 -0.16 -0.04 1.69 2.13 3iweA1 LYS 445 HD3 0.42 -0.11 -0.06 -0.04 1.68 1.89 3iweA1 LYS 445 HE2 0.34 0.05 -0.07 -0.04 2.99 3.27 3iweA1 LYS 445 HE3 0.52 -0.06 -0.10 -0.04 2.99 3.31 3iweA1 GLY 446 H 0.01 0.48 -0.48 -0.55 8.43 7.89 3iweA1 GLY 446 HA2 -0.05 0.07 0.24 -0.51 4.01 3.76 3iweA1 GLY 446 HA3 -0.12 0.01 0.47 -0.51 4.01 3.86 3iweA1 PHE 447 H 0.09 0.40 -0.12 -0.55 8.34 8.15 3iweA1 PHE 447 HA -0.06 -0.02 0.41 -0.75 4.62 4.20 3iweA1 PHE 447 HB2 -0.07 0.05 -0.18 -0.04 3.15 2.90 3iweA1 PHE 447 HB3 -0.10 -0.02 -0.06 -0.04 3.06 2.84 3iweA1 PHE 447 HD2 -0.03 0.07 -0.36 -0.04 7.28 6.93 3iweA1 PHE 447 HE2 0.18 0.01 -0.18 -0.04 7.38 7.35 3iweA1 PHE 447 HZ 0.20 -0.06 -0.19 -0.04 7.32 7.23 3iweA1 ASP 448 H 0.03 0.66 0.38 -0.55 8.40 8.92 3iweA1 ASP 448 HA -0.08 0.13 0.71 -0.75 4.63 4.64 3iweA1 ASP 448 HB2 -0.17 0.05 0.13 -0.04 2.71 2.67 3iweA1 ASP 448 HB3 -0.19 -0.09 0.09 -0.04 2.70 2.47 3iweA1 VAL 449 H -0.07 0.37 0.19 -0.55 8.24 8.19 3iweA1 VAL 449 HA -0.17 0.14 0.72 -0.75 4.13 4.06 3iweA1 VAL 449 HB -0.43 -0.01 -0.35 -0.04 2.12 1.28 3iweA1 VAL 449 HG13 -0.46 0.01 -0.21 -0.04 0.97 0.27 3iweA1 VAL 449 HG23 -0.18 -0.00 -0.23 -0.04 0.95 0.50 3iweA1 PHE 450 H -0.08 0.59 0.22 -0.55 8.34 8.52 3iweA1 PHE 450 HA -0.33 0.18 0.96 -0.75 4.62 4.69 3iweA1 PHE 450 HB2 -0.30 0.02 -0.09 -0.04 3.15 2.74 3iweA1 PHE 450 HB3 -0.30 0.01 0.11 -0.04 3.06 2.84 3iweA1 PHE 450 HD2 -0.16 -0.03 -0.27 -0.04 7.28 6.78 3iweA1 PHE 450 HE2 -0.30 -0.02 -0.20 -0.04 7.38 6.81 3iweA1 PHE 450 HZ 0.04 -0.04 -0.14 -0.04 7.32 7.14 3iweA1 ASN 451 H -0.68 0.87 0.39 -0.55 8.53 8.56 3iweA1 ASN 451 HA 0.19 0.27 1.06 -0.75 4.76 5.52 3iweA1 ASN 451 HB2 -0.96 0.03 0.12 -0.04 2.88 2.04 3iweA1 ASN 451 HB3 0.05 -0.01 0.04 -0.04 2.79 2.83 3iweA1 ASN 451 HD21 -0.34 -0.04 -0.15 -0.04 7.03 6.46 3iweA1 ASN 451 HD22 -1.51 0.06 -0.14 -0.04 7.74 6.11 3iweA1 ALA 452 H 0.32 0.63 0.36 -0.55 8.40 9.16 3iweA1 ALA 452 HA 0.11 0.09 0.61 -0.75 4.34 4.40 3iweA1 ALA 452 HB3 0.12 0.03 -0.02 -0.04 1.41 1.50 3iweA1 LEU 453 H 0.02 0.19 0.15 -0.55 8.37 8.18 3iweA1 LEU 453 HA -0.01 0.29 0.86 -0.75 4.35 4.73 3iweA1 LEU 453 HB2 -0.06 0.05 0.08 -0.04 1.64 1.67 3iweA1 LEU 453 HB3 -0.09 -0.10 0.09 -0.04 1.64 1.50 3iweA1 LEU 453 HG -0.14 -0.02 -0.10 -0.04 1.64 1.35 3iweA1 LEU 453 HD13 0.01 0.03 -0.03 -0.04 0.93 0.91 3iweA1 LEU 453 HD23 -0.67 0.00 -0.25 -0.04 0.89 -0.07 3iweA1 ASP 454 H -0.02 0.15 0.23 -0.55 8.40 8.21 3iweA1 ASP 454 HA -0.37 0.15 0.62 -0.75 4.63 4.28 3iweA1 ASP 454 HB2 -0.17 -0.01 0.19 -0.04 2.71 2.68 3iweA1 ASP 454 HB3 -0.04 0.07 0.08 -0.04 2.70 2.77 3iweA1 LEU 455 H -0.16 0.01 -0.65 -0.55 8.37 7.02 3iweA1 LEU 455 HA -0.19 0.26 0.50 -0.75 4.35 4.16 3iweA1 LEU 455 HB2 -0.29 0.26 0.20 -0.04 1.64 1.76 3iweA1 LEU 455 HB3 -0.24 -0.08 0.09 -0.04 1.64 1.37 3iweA1 LEU 455 HG -0.12 -0.22 -0.06 -0.04 1.64 1.20 3iweA1 LEU 455 HD13 -0.16 0.01 -0.20 -0.04 0.93 0.53 3iweA1 LEU 455 HD23 -0.16 -0.01 -0.07 -0.04 0.89 0.60 3iweA1 MET 456 H -0.36 0.59 0.26 -0.55 8.47 8.42 3iweA1 MET 456 HA -0.58 0.23 0.34 -0.75 4.52 3.75 3iweA1 MET 456 HB2 -0.17 -0.00 -0.01 -0.04 2.15 1.92 3iweA1 MET 456 HB3 -0.09 -0.13 0.25 -0.04 2.03 2.02 3iweA1 MET 456 HG2 -1.93 0.07 0.10 -0.04 2.63 0.83 3iweA1 MET 456 HG3 -0.58 0.08 0.14 -0.04 2.56 2.16 3iweA1 MET 456 HE3 -0.24 -0.01 -0.09 -0.04 2.10 1.71 3iweA1 GLU 457 H 0.14 0.15 0.18 -0.55 8.60 8.52 3iweA1 GLU 457 HA 0.01 0.21 0.83 -0.75 4.29 4.59 3iweA1 GLU 457 HB2 0.24 -0.00 0.12 -0.04 2.09 2.41 3iweA1 GLU 457 HB3 0.10 -0.07 0.21 -0.04 1.99 2.19 3iweA1 GLU 457 HG2 0.15 0.07 -0.01 -0.04 2.34 2.50 3iweA1 GLU 457 HG3 0.36 0.03 0.02 -0.04 2.34 2.71 3iweA1 ASN 458 H -0.19 0.70 -0.36 -0.55 8.53 8.14 3iweA1 ASN 458 HA -0.83 -0.01 0.22 -0.75 4.76 3.39 3iweA1 ASN 458 HB2 -0.38 0.14 0.03 -0.04 2.88 2.63 3iweA1 ASN 458 HB3 -0.75 -0.06 0.01 -0.04 2.79 1.95 3iweA1 ASN 458 HD21 0.04 -0.05 -0.02 -0.04 7.03 6.96 3iweA1 ASN 458 HD22 -0.12 0.42 0.11 -0.04 7.74 8.11 3iweA1 LYS 459 H -0.37 0.28 -0.27 -0.55 8.42 7.52 3iweA1 LYS 459 HA -0.65 0.00 0.39 -0.75 4.32 3.31 3iweA1 LYS 459 HB2 -0.22 0.06 0.01 -0.04 1.87 1.67 3iweA1 LYS 459 HB3 -0.24 0.00 0.04 -0.04 1.79 1.55 3iweA1 LYS 459 HG2 -0.34 -0.04 0.06 -0.04 1.46 1.10 3iweA1 LYS 459 HG3 -0.28 0.15 0.08 -0.04 1.46 1.38 3iweA1 LYS 459 HD2 -0.11 0.01 0.03 -0.04 1.69 1.58 3iweA1 LYS 459 HD3 -0.08 -0.02 0.04 -0.04 1.68 1.58 3iweA1 LYS 459 HE2 -0.04 -0.05 0.09 -0.04 2.99 2.95 3iweA1 LYS 459 HE3 -0.10 0.20 0.11 -0.04 2.99 3.16 3iweA1 THR 460 H -0.30 0.43 -0.46 -0.55 8.28 7.40 3iweA1 THR 460 HA -0.13 0.08 0.46 -0.75 4.39 4.04 3iweA1 THR 460 HB -0.04 -0.05 0.10 -0.04 4.32 4.28 3iweA1 THR 460 HG23 -0.06 -0.00 0.04 -0.04 1.22 1.16 3iweA1 PHE 461 H -0.67 0.43 -0.23 -0.55 8.34 7.32 3iweA1 PHE 461 HA -0.11 0.21 0.98 -0.75 4.62 4.95 3iweA1 PHE 461 HB2 -0.09 0.00 0.01 -0.04 3.15 3.03 3iweA1 PHE 461 HB3 -0.11 -0.08 -0.18 -0.04 3.06 2.64 3iweA1 PHE 461 HD2 -0.20 -0.04 -0.32 -0.04 7.28 6.68 3iweA1 PHE 461 HE2 -0.34 -0.01 -0.13 -0.04 7.38 6.85 3iweA1 PHE 461 HZ -0.12 0.00 -0.05 -0.04 7.32 7.10 3iweA1 LEU 462 H -0.75 0.29 0.01 -0.55 8.37 7.37 3iweA1 LEU 462 HA -0.49 0.06 0.13 -0.75 4.35 3.28 3iweA1 LEU 462 HB2 -1.10 -0.02 0.08 -0.04 1.64 0.55 3iweA1 LEU 462 HB3 -1.17 0.02 -0.13 -0.04 1.64 0.32 3iweA1 LEU 462 HG -1.28 0.25 -0.11 -0.04 1.64 0.46 3iweA1 LEU 462 HD13 -1.59 0.01 -0.25 -0.04 0.93 -0.94 3iweA1 LEU 462 HD23 -1.12 -0.00 -0.18 -0.04 0.89 -0.45 3iweA1 GLU 463 H -0.26 0.15 -0.10 -0.55 8.60 7.84 3iweA1 GLU 463 HA 0.18 0.19 0.41 -0.75 4.29 4.31 3iweA1 GLU 463 HB2 -0.03 -0.01 0.08 -0.04 2.09 2.08 3iweA1 GLU 463 HB3 0.07 0.04 -0.02 -0.04 1.99 2.03 3iweA1 GLU 463 HG2 0.26 0.05 0.03 -0.04 2.34 2.63 3iweA1 GLU 463 HG3 -0.02 -0.06 0.02 -0.04 2.34 2.24 3iweA1 LYS 464 H 0.01 0.07 -0.26 -0.55 8.42 7.68 3iweA1 LYS 464 HA 0.05 0.04 0.34 -0.75 4.32 3.99 3iweA1 LYS 464 HB2 0.05 0.05 0.08 -0.04 1.87 2.00 3iweA1 LYS 464 HB3 0.04 -0.00 0.01 -0.04 1.79 1.79 3iweA1 LYS 464 HG2 0.01 -0.00 0.04 -0.04 1.46 1.47 3iweA1 LYS 464 HG3 0.00 -0.05 0.02 -0.04 1.46 1.39 3iweA1 LYS 464 HD2 0.00 0.20 0.10 -0.04 1.69 1.95 3iweA1 LYS 464 HD3 0.01 -0.05 0.04 -0.04 1.68 1.64 3iweA1 LYS 464 HE2 -0.00 -0.04 0.03 -0.04 2.99 2.93 3iweA1 LYS 464 HE3 0.00 -0.01 0.02 -0.04 2.99 2.96 3iweA1 LEU 465 H 0.19 0.48 -0.32 -0.55 8.37 8.17 3iweA1 LEU 465 HA 0.10 0.16 0.69 -0.75 4.35 4.54 3iweA1 LEU 465 HB2 0.46 0.03 -0.02 -0.04 1.64 2.08 3iweA1 LEU 465 HB3 0.18 -0.01 0.09 -0.04 1.64 1.86 3iweA1 LEU 465 HG 0.13 -0.02 -0.05 -0.04 1.64 1.65 3iweA1 LEU 465 HD13 -0.06 -0.00 -0.16 -0.04 0.93 0.67 3iweA1 LEU 465 HD23 0.00 0.02 -0.07 -0.04 0.89 0.81 3iweA1 LYS 466 H 0.19 0.44 -0.44 -0.55 8.42 8.07 3iweA1 LYS 466 HA 0.20 0.06 0.29 -0.75 4.32 4.12 3iweA1 LYS 466 HB2 0.17 0.21 -0.08 -0.04 1.87 2.13 3iweA1 LYS 466 HB3 0.24 -0.12 0.13 -0.04 1.79 2.01 3iweA1 LYS 466 HG2 0.05 -0.07 -0.02 -0.04 1.46 1.39 3iweA1 LYS 466 HG3 0.07 0.05 -0.27 -0.04 1.46 1.28 3iweA1 LYS 466 HD2 0.04 0.09 -0.05 -0.04 1.69 1.73 3iweA1 LYS 466 HD3 -0.08 -0.07 -0.04 -0.04 1.68 1.46 3iweA1 LYS 466 HE2 -0.02 -0.11 0.01 -0.04 2.99 2.84 3iweA1 LYS 466 HE3 0.00 -0.01 0.01 -0.04 2.99 2.96 3iweA1 PHE 467 H 0.57 0.34 -0.20 -0.55 8.34 8.50 3iweA1 PHE 467 HA 0.21 0.11 0.57 -0.75 4.62 4.76 3iweA1 PHE 467 HB2 0.20 0.04 -0.08 -0.04 3.15 3.27 3iweA1 PHE 467 HB3 0.49 -0.10 -0.27 -0.04 3.06 3.15 3iweA1 PHE 467 HD2 0.21 0.01 -0.34 -0.04 7.28 7.12 3iweA1 PHE 467 HE2 0.22 -0.01 -0.24 -0.04 7.38 7.30 3iweA1 PHE 467 HZ 0.21 -0.04 -0.19 -0.04 7.32 7.26 3iweA1 GLY 468 H 0.27 0.80 0.39 -0.55 8.43 9.35 3iweA1 GLY 468 HA2 0.16 0.11 0.86 -0.51 4.01 4.64 3iweA1 GLY 468 HA3 0.10 0.02 0.35 -0.51 4.01 3.97 3iweA1 ILE 469 H -0.46 0.11 0.12 -0.55 8.25 7.48 3iweA1 ILE 469 HA -1.51 0.03 0.51 -0.75 4.18 2.45 3iweA1 ILE 469 HB -1.70 -0.04 0.09 -0.04 1.89 0.20 3iweA1 ILE 469 HG12 -0.51 0.24 -0.01 -0.04 1.49 1.17 3iweA1 ILE 469 HG13 -1.35 -0.03 0.07 -0.04 1.21 -0.14 3iweA1 ILE 469 HG23 -0.34 0.00 0.00 -0.04 0.93 0.55 3iweA1 ILE 469 HD13 -0.33 -0.03 -0.01 -0.04 0.88 0.47 3iweA1 GLY 470 H -0.52 0.57 0.36 -0.55 8.43 8.29 3iweA1 GLY 470 HA2 0.03 0.11 0.64 -0.51 4.01 4.28 3iweA1 GLY 470 HA3 0.01 -0.02 0.30 -0.51 4.01 3.78 3iweA1 ASP 471 H 0.03 0.06 0.16 -0.55 8.40 8.11 3iweA1 ASP 471 HA -0.03 0.17 0.67 -0.75 4.63 4.68 3iweA1 GLY 472 H 0.07 -0.02 0.09 -0.55 8.43 8.02 3iweA1 GLY 472 HA2 0.07 0.06 0.40 -0.51 4.01 4.02 3iweA1 GLY 472 HA3 0.11 0.02 0.34 -0.51 4.01 3.98 3iweA1 ASN 473 H 0.08 0.15 0.27 -0.55 8.53 8.48 3iweA1 ASN 473 HA 0.09 0.12 0.95 -0.75 4.76 5.16 3iweA1 ASN 473 HB2 0.06 0.01 0.12 -0.04 2.88 3.03 3iweA1 ASN 473 HB3 0.05 -0.01 0.04 -0.04 2.79 2.83 3iweA1 ASN 473 HD21 0.02 0.01 0.02 -0.04 7.03 7.04 3iweA1 ASN 473 HD22 0.04 -0.01 0.06 -0.04 7.74 7.79 3iweA1 LEU 474 H 0.04 0.65 0.21 -0.55 8.37 8.72 3iweA1 LEU 474 HA 0.09 0.20 0.58 -0.75 4.35 4.47 3iweA1 LEU 474 HB2 0.04 0.00 -0.14 -0.04 1.64 1.49 3iweA1 LEU 474 HB3 -0.05 -0.11 0.03 -0.04 1.64 1.46 3iweA1 LEU 474 HG -0.14 0.09 -0.22 -0.04 1.64 1.33 3iweA1 LEU 474 HD13 0.17 0.00 -0.18 -0.04 0.93 0.88 3iweA1 LEU 474 HD23 -0.06 -0.01 -0.11 -0.04 0.89 0.67 3iweA1 GLN 475 H 0.01 0.74 0.27 -0.55 8.47 8.94 3iweA1 GLN 475 HA -0.10 0.11 0.92 -0.75 4.36 4.54 3iweA1 GLN 475 HB2 -0.07 0.01 0.13 -0.04 2.15 2.18 3iweA1 GLN 475 HB3 -0.50 0.01 0.10 -0.04 2.02 1.59 3iweA1 GLN 475 HG2 0.04 -0.03 -0.14 -0.04 2.40 2.23 3iweA1 GLN 475 HG3 0.09 0.08 -0.23 -0.04 2.39 2.29 3iweA1 GLN 475 HE21 0.01 -0.01 -0.05 -0.04 6.97 6.88 3iweA1 GLN 475 HE22 0.04 0.02 -0.14 -0.04 7.69 7.56 3iweA1 TYR 476 H -0.11 0.68 0.46 -0.55 8.29 8.77 3iweA1 TYR 476 HA -0.23 0.21 1.03 -0.75 4.56 4.82 3iweA1 TYR 476 HB2 -0.19 -0.06 0.18 -0.04 3.06 2.95 3iweA1 TYR 476 HB3 -0.16 0.05 -0.03 -0.04 2.98 2.79 3iweA1 TYR 476 HD2 -0.11 0.03 -0.13 -0.04 7.15 6.90 3iweA1 TYR 476 HE2 -0.08 -0.03 -0.12 -0.04 6.85 6.58 3iweA1 TYR 477 H -0.24 0.70 0.42 -0.55 8.29 8.61 3iweA1 TYR 477 HA -0.21 0.08 1.04 -0.75 4.56 4.72 3iweA1 TYR 477 HB2 -1.74 -0.03 -0.07 -0.04 3.06 1.19 3iweA1 TYR 477 HB3 -0.72 0.14 -0.08 -0.04 2.98 2.27 3iweA1 TYR 477 HD2 -0.28 0.09 -0.36 -0.04 7.15 6.56 3iweA1 TYR 477 HE2 -0.13 0.12 -0.19 -0.04 6.85 6.60 3iweA1 LEU 478 H 0.04 0.26 0.26 -0.55 8.37 8.38 3iweA1 LEU 478 HA 0.10 0.32 0.99 -0.75 4.35 5.01 3iweA1 LEU 478 HB2 0.20 0.09 0.14 -0.04 1.64 2.03 3iweA1 LEU 478 HB3 0.24 0.05 0.04 -0.04 1.64 1.93 3iweA1 LEU 478 HG 0.07 -0.15 -0.20 -0.04 1.64 1.32 3iweA1 LEU 478 HD13 0.17 0.01 -0.10 -0.04 0.93 0.98 3iweA1 LEU 478 HD23 0.03 0.02 0.01 -0.04 0.89 0.91 3iweA1 TYR 479 H 0.40 0.62 0.29 -0.55 8.29 9.05 3iweA1 TYR 479 HA 0.30 0.15 0.86 -0.75 4.56 5.12 3iweA1 TYR 479 HB2 0.49 -0.03 -0.07 -0.04 3.06 3.41 3iweA1 TYR 479 HB3 0.25 -0.12 0.12 -0.04 2.98 3.18 3iweA1 TYR 479 HD2 0.32 0.02 -0.19 -0.04 7.15 7.25 3iweA1 TYR 479 HE2 0.17 -0.00 -0.08 -0.04 6.85 6.89 3iweA1 ASN 480 H -0.15 0.44 0.26 -0.55 8.53 8.53 3iweA1 ASN 480 HA -0.01 0.10 0.49 -0.75 4.76 4.58 3iweA1 ASN 480 HB2 0.03 -0.06 0.03 -0.04 2.88 2.84 3iweA1 ASN 480 HB3 0.34 0.32 0.27 -0.04 2.79 3.68 3iweA1 ASN 480 HD21 0.16 0.18 0.10 -0.04 7.03 7.42 3iweA1 ASN 480 HD22 0.34 0.35 0.18 -0.04 7.74 8.57 3iweA1 TRP 481 H 0.22 0.22 -0.28 -0.55 7.97 7.59 3iweA1 TRP 481 HA 0.04 0.13 0.44 -0.75 4.62 4.49 3iweA1 TRP 481 HB2 0.09 0.07 -0.21 -0.04 3.23 3.15 3iweA1 TRP 481 HB3 0.07 -0.08 -0.06 -0.04 3.23 3.12 3iweA1 TRP 481 HD1 0.08 -0.05 -0.33 -0.04 7.22 6.88 3iweA1 TRP 481 HE1 0.15 0.00 -0.13 -0.04 10.20 10.18 3iweA1 TRP 481 HE3 0.08 0.18 0.00 -0.04 7.59 7.81 3iweA1 TRP 481 HZ2 0.07 0.01 -0.13 -0.04 7.44 7.35 3iweA1 TRP 481 HZ3 0.06 -0.00 -0.02 -0.04 7.13 7.13 3iweA1 TRP 481 HH2 0.05 -0.00 -0.05 -0.04 7.19 7.14 3iweA1 LYS 482 H -0.51 0.90 0.20 -0.55 8.42 8.45 3iweA1 LYS 482 HA -0.07 0.13 0.88 -0.75 4.32 4.50 3iweA1 CYS 483 H -0.04 0.32 0.20 -0.55 8.50 8.43 3iweA1 CYS 483 HA -0.39 0.41 0.60 -0.75 4.58 4.44 3iweA1 CYS 483 HB2 0.12 0.05 0.08 -0.04 2.97 3.17 3iweA1 CYS 483 HB3 0.24 -0.02 -0.13 -0.04 2.97 3.02 3iweA1 PRO 484 HA -0.09 -0.02 0.63 -0.51 4.44 4.45 3iweA1 PRO 484 HB2 -0.13 0.03 0.04 -0.04 2.28 2.18 3iweA1 PRO 484 HB3 -0.11 0.01 0.18 -0.04 2.02 2.06 3iweA1 PRO 484 HG2 -0.37 -0.02 0.04 -0.04 2.03 1.64 3iweA1 PRO 484 HG3 -0.31 0.11 0.00 -0.04 2.03 1.79 3iweA1 PRO 484 HD2 -0.79 0.03 0.14 -0.04 3.68 3.01 3iweA1 PRO 484 HD3 -0.99 0.33 -0.01 -0.04 3.65 2.94 3iweA1 SER 485 H -0.00 0.00 0.25 -0.55 8.46 8.17 3iweA1 SER 485 HA 0.06 0.16 0.73 -0.75 4.49 4.69 3iweA1 SER 485 HB2 -0.00 -0.01 0.02 -0.04 3.95 3.92 3iweA1 SER 485 HB3 -0.00 0.08 0.19 -0.04 3.93 4.16 3iweA1 MET 486 H 0.02 0.63 0.38 -0.55 8.47 8.95 3iweA1 MET 486 HA 0.09 0.13 0.89 -0.75 4.52 4.87 3iweA1 MET 486 HB2 0.11 -0.08 0.09 -0.04 2.15 2.23 3iweA1 MET 486 HB3 0.14 0.12 -0.16 -0.04 2.03 2.08 3iweA1 MET 486 HG2 -0.03 0.20 0.06 -0.04 2.63 2.81 3iweA1 MET 486 HG3 -0.06 -0.01 -0.26 -0.04 2.56 2.19 3iweA1 MET 486 HE3 -0.27 0.03 -0.14 -0.04 2.10 1.68 3iweA1 GLY 487 H 0.05 0.15 0.17 -0.55 8.43 8.25 3iweA1 GLY 487 HA2 -0.01 0.12 0.66 -0.51 4.01 4.26 3iweA1 GLY 487 HA3 0.00 0.04 0.39 -0.51 4.01 3.93 3iweA1 ALA 488 H -0.04 0.20 0.25 -0.55 8.40 8.26 3iweA1 ALA 488 HA -0.13 0.04 0.36 -0.75 4.34 3.85 3iweA1 ALA 488 HB3 -0.07 0.06 0.12 -0.04 1.41 1.47 3iweA1 GLU 489 H -0.05 0.02 -0.22 -0.55 8.60 7.80 3iweA1 GLU 489 HA -0.09 0.24 0.45 -0.75 4.29 4.13 3iweA1 GLU 489 HB2 -0.01 0.10 0.13 -0.04 2.09 2.27 3iweA1 GLU 489 HB3 -0.05 -0.06 0.12 -0.04 1.99 1.95 3iweA1 GLU 489 HG2 0.01 0.08 -0.20 -0.04 2.34 2.18 3iweA1 GLU 489 HG3 -0.01 0.02 -0.02 -0.04 2.34 2.29 3iweA1 LYS 490 H -0.04 0.48 -0.33 -0.55 8.42 7.98 3iweA1 LYS 490 HA 0.09 0.25 0.91 -0.75 4.32 4.82 3iweA1 LYS 490 HB2 0.06 0.06 0.10 -0.04 1.87 2.05 3iweA1 LYS 490 HB3 0.05 -0.10 0.19 -0.04 1.79 1.89 3iweA1 LYS 490 HG2 0.05 -0.11 -0.06 -0.04 1.46 1.30 3iweA1 LYS 490 HG3 0.21 0.00 0.05 -0.04 1.46 1.69 3iweA1 LYS 490 HD2 -0.47 0.03 0.12 -0.04 1.69 1.33 3iweA1 LYS 490 HD3 -0.04 0.10 -0.01 -0.04 1.68 1.69 3iweA1 LYS 490 HE2 0.03 -0.00 0.02 -0.04 2.99 3.00 3iweA1 LYS 490 HE3 -0.11 0.10 0.04 -0.04 2.99 2.97 3iweA1 VAL 491 H -0.17 0.38 -0.11 -0.55 8.24 7.78 3iweA1 VAL 491 HA -0.23 0.08 0.78 -0.75 4.13 4.00 3iweA1 VAL 491 HB -0.38 0.06 0.24 -0.04 2.12 2.00 3iweA1 VAL 491 HG13 -0.85 -0.03 -0.03 -0.04 0.97 0.02 3iweA1 VAL 491 HG23 -0.33 0.01 -0.07 -0.04 0.95 0.52 3iweA1 GLY 492 H -0.19 0.67 0.29 -0.55 8.43 8.65 3iweA1 GLY 492 HA2 -0.55 0.06 0.81 -0.51 4.01 3.81 3iweA1 GLY 492 HA3 -0.32 0.04 0.36 -0.51 4.01 3.58 3iweA1 LEU 493 H -0.20 0.12 -0.09 -0.55 8.37 7.65 3iweA1 LEU 493 HA 0.14 0.17 0.87 -0.75 4.35 4.78 3iweA1 LEU 493 HB2 0.04 0.08 -0.32 -0.04 1.64 1.40 3iweA1 LEU 493 HB3 0.05 -0.08 -0.05 -0.04 1.64 1.53 3iweA1 LEU 493 HG 0.14 -0.04 -0.44 -0.04 1.64 1.26 3iweA1 LEU 493 HD13 0.07 0.01 -0.16 -0.04 0.93 0.81 3iweA1 LEU 493 HD23 0.13 -0.01 -0.23 -0.04 0.89 0.74 3iweA1 VAL 494 H 0.05 0.26 0.04 -0.55 8.24 8.05 3iweA1 VAL 494 HA 0.09 0.11 0.86 -0.75 4.13 4.43 3iweA1 VAL 494 HB -0.49 -0.03 -0.02 -0.04 2.12 1.55 3iweA1 VAL 494 HG13 0.31 0.03 -0.10 -0.04 0.97 1.17 3iweA1 VAL 494 HG23 -0.32 0.05 -0.20 -0.04 0.95 0.45 3iweA1 LEU 495 H 0.09 0.15 0.06 -0.55 8.37 8.12 3iweA1 LEU 495 HA -0.06 0.23 0.79 -0.75 4.35 4.57 3iweA1 LEU 495 HB2 -0.04 -0.03 -0.07 -0.04 1.64 1.46 3iweA1 LEU 495 HB3 -0.06 -0.01 -0.01 -0.04 1.64 1.51 3iweA1 LEU 495 HG 0.02 -0.04 -0.29 -0.04 1.64 1.29 3iweA1 LEU 495 HD13 -0.05 0.01 -0.16 -0.04 0.93 0.69 3iweA1 LEU 495 HD23 -0.02 0.05 -0.27 -0.04 0.89 0.62 3iweA1 GLN 496 H -0.13 0.19 -0.02 -0.55 8.47 7.96 3iweA1 GLN 496 HA -0.27 0.17 0.18 -0.75 4.36 3.68 3iweA1 GLN 496 HB2 0.03 0.03 0.03 -0.04 2.15 2.21 3iweA1 GLN 496 HB3 0.43 0.00 -0.00 -0.04 2.02 2.40 3iweA1 GLN 496 HG2 -0.19 0.03 -0.06 -0.04 2.40 2.15 3iweA1 GLN 496 HG3 -0.51 0.02 -0.12 -0.04 2.39 1.73 3iweA1 GLN 496 HE21 -1.15 0.05 -0.07 -0.04 6.97 5.76 3iweA1 GLN 496 HE22 -0.86 0.01 -0.11 -0.04 7.69 6.69