============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 55 rings ring int. center anis. iso. PHE 4 1.000 25.078 105.036 -6.287 -99.200 -91.000 PHE 7 1.000 21.273 103.772 3.076 -99.200 -91.000 PHE 10 1.000 18.735 114.065 12.793 -99.200 -91.000 TRP 18 1.040 2.624 112.810 12.845 -99.200 -91.000 TRP6 18 1.020 0.488 111.966 13.414 -99.200 -91.000 TYR 24 0.840 5.269 105.015 15.627 -99.200 -91.000 PHE 27 1.000 13.798 113.390 22.248 -99.200 -91.000 TRP 42 1.040 12.159 97.978 0.257 -99.200 -91.000 TRP6 42 1.020 14.260 96.920 0.595 -99.200 -91.000 PHE 43 1.000 6.117 94.058 -2.662 -99.200 -91.000 TYR 45 0.840 15.152 99.125 -10.195 -99.200 -91.000 PHE 49 1.000 11.145 89.969 -13.561 -99.200 -91.000 TRP 63 1.040 12.188 97.656 -17.160 -99.200 -91.000 TRP6 63 1.020 10.029 96.782 -16.708 -99.200 -91.000 PHE 74 1.000 -4.202 97.762 -4.876 -99.200 -91.000 HIS 82 0.900 -6.792 90.218 2.591 -99.200 -91.000 TRP 87 1.040 1.248 91.570 10.449 -99.200 -91.000 TRP6 87 1.020 2.759 92.345 8.798 -99.200 -91.000 TRP 89 1.040 8.333 90.147 8.632 -99.200 -91.000 TRP6 89 1.020 10.649 90.611 8.717 -99.200 -91.000 TYR 99 0.840 4.019 88.253 5.726 -99.200 -91.000 PHE 100 1.000 4.364 83.303 5.139 -99.200 -91.000 PHE 106 1.000 1.293 93.357 -3.809 -99.200 -91.000 TYR 113 0.840 -5.435 87.740 -7.598 -99.200 -91.000 TYR 114 0.840 -3.114 93.246 -6.660 -99.200 -91.000 HIS 117 0.900 6.362 88.345 -14.520 -99.200 -91.000 TRP 133 1.040 7.817 108.463 -15.637 -99.200 -91.000 TRP6 133 1.020 8.789 107.679 -13.620 -99.200 -91.000 TYR 134 0.840 3.607 101.953 -16.350 -99.200 -91.000 PHE 149 1.000 -8.445 89.940 -14.204 -99.200 -91.000 TRP 152 1.040 -7.894 86.482 0.393 -99.200 -91.000 TRP6 152 1.020 -5.700 87.307 0.743 -99.200 -91.000 HIS 158 0.900 -13.487 107.340 -7.047 -99.200 -91.000 TRP 185 1.040 -17.073 100.664 2.426 -99.200 -91.000 TRP6 185 1.020 -18.288 102.569 1.724 -99.200 -91.000 TYR 205 0.840 -0.869 122.723 -3.469 -99.200 -91.000 HIS 211 0.900 -2.383 118.586 9.408 -99.200 -91.000 PHE 213 1.000 2.998 111.424 4.096 -99.200 -91.000 HIS 230 0.900 12.568 108.428 -3.757 -99.200 -91.000 TYR 231 0.840 4.364 103.273 0.293 -99.200 -91.000 PHE 232 1.000 8.105 110.521 -1.271 -99.200 -91.000 TYR 235 0.840 4.811 115.015 9.156 -99.200 -91.000 TYR 242 0.840 13.106 108.300 0.192 -99.200 -91.000 HIS 246 0.900 14.964 104.089 -7.257 -99.200 -91.000 PHE 259 1.000 9.093 79.749 4.881 -99.200 -91.000 PHE 265 1.000 9.456 89.625 -1.315 -99.200 -91.000 HIS 266 0.900 8.704 92.337 5.815 -99.200 -91.000 HIS 269 0.900 17.295 101.261 3.738 -99.200 -91.000 PHE 287 1.000 -5.914 110.085 2.247 -99.200 -91.000 PHE 288 1.000 -8.029 99.363 3.529 -99.200 -91.000 PHE 295 1.000 -16.030 107.899 1.726 -99.200 -91.000 TRP 298 1.040 -9.892 110.296 4.034 -99.200 -91.000 TRP6 298 1.020 -10.924 111.158 2.101 -99.200 -91.000 PHE 315 1.000 -7.641 115.513 -0.820 -99.200 -91.000 HIS 324 0.900 -21.296 119.937 -18.436 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d1iB1 THR 10 HA -0.78 -0.03 0.18 -0.75 4.39 3.01 2d1iB1 THR 10 HB -0.35 0.02 -0.02 -0.04 4.32 3.93 2d1iB1 THR 10 HG23 0.01 -0.00 0.02 -0.04 1.22 1.20 2d1iB1 LEU 11 H 0.02 0.69 0.25 -0.55 8.37 8.78 2d1iB1 LEU 11 HA -0.07 0.03 0.30 -0.75 4.35 3.85 2d1iB1 LEU 11 HB2 0.17 -0.13 -0.03 -0.04 1.64 1.61 2d1iB1 LEU 11 HB3 0.14 0.03 -0.13 -0.04 1.64 1.64 2d1iB1 LEU 11 HG 0.19 0.03 -0.15 -0.04 1.64 1.67 2d1iB1 LEU 11 HD13 0.09 -0.01 -0.01 -0.04 0.93 0.95 2d1iB1 LEU 11 HD23 0.46 -0.00 -0.13 -0.04 0.89 1.18 2d1iB1 ARG 12 H -0.00 0.16 -0.18 -0.55 8.46 7.88 2d1iB1 ARG 12 HA 0.12 0.07 0.39 -0.75 4.34 4.17 2d1iB1 ARG 12 HB2 0.12 -0.03 0.11 -0.04 1.90 2.06 2d1iB1 ARG 12 HB3 0.21 -0.01 -0.01 -0.04 1.80 1.96 2d1iB1 ARG 12 HG2 0.15 0.04 -0.07 -0.04 1.67 1.74 2d1iB1 ARG 12 HG3 0.11 0.00 0.05 -0.04 1.67 1.79 2d1iB1 ARG 12 HD2 0.10 -0.01 -0.00 -0.04 3.22 3.27 2d1iB1 ARG 12 HD3 0.13 -0.03 0.01 -0.04 3.22 3.29 2d1iB1 PHE 13 H -0.36 0.19 -0.34 -0.55 8.34 7.28 2d1iB1 PHE 13 HA 0.07 0.25 0.94 -0.75 4.62 5.13 2d1iB1 PHE 13 HB2 0.02 -0.02 0.16 -0.04 3.15 3.27 2d1iB1 PHE 13 HB3 0.04 -0.05 -0.03 -0.04 3.06 2.99 2d1iB1 PHE 13 HD2 0.03 -0.04 -0.06 -0.04 7.28 7.17 2d1iB1 PHE 13 HE2 0.03 -0.03 -0.01 -0.04 7.38 7.33 2d1iB1 PHE 13 HZ 0.02 -0.03 0.01 -0.04 7.32 7.28 2d1iB1 ALA 14 H -0.16 0.30 -0.33 -0.55 8.40 7.65 2d1iB1 ALA 14 HA -0.19 -0.00 0.56 -0.75 4.34 3.95 2d1iB1 ALA 14 HB3 -0.50 0.03 0.04 -0.04 1.41 0.93 2d1iB1 GLU 15 H -0.22 0.07 0.15 -0.55 8.60 8.04 2d1iB1 GLU 15 HA -0.10 0.14 0.80 -0.75 4.29 4.37 2d1iB1 GLU 15 HB2 -0.10 -0.05 0.14 -0.04 2.09 2.04 2d1iB1 GLU 15 HB3 -0.06 0.01 -0.08 -0.04 1.99 1.83 2d1iB1 GLU 15 HG2 -0.00 0.04 0.03 -0.04 2.34 2.38 2d1iB1 GLU 15 HG3 -0.02 0.01 0.01 -0.04 2.34 2.31 2d1iB1 PHE 16 H 0.09 0.22 0.15 -0.55 8.34 8.25 2d1iB1 PHE 16 HA -0.05 0.16 0.77 -0.75 4.62 4.75 2d1iB1 PHE 16 HB2 -0.04 -0.03 0.04 -0.04 3.15 3.08 2d1iB1 PHE 16 HB3 -0.04 0.06 -0.03 -0.04 3.06 3.01 2d1iB1 PHE 16 HD2 -0.09 0.09 -0.07 -0.04 7.28 7.16 2d1iB1 PHE 16 HE2 -0.47 0.03 -0.07 -0.04 7.38 6.82 2d1iB1 PHE 16 HZ -0.31 0.11 -0.02 -0.04 7.32 7.06 2d1iB1 GLU 17 H 0.10 0.18 -0.06 -0.55 8.60 8.27 2d1iB1 GLU 17 HA 0.05 0.20 0.65 -0.75 4.29 4.44 2d1iB1 GLU 17 HB2 0.01 -0.03 0.02 -0.04 2.09 2.04 2d1iB1 GLU 17 HB3 0.04 0.08 -0.01 -0.04 1.99 2.06 2d1iB1 GLU 17 HG2 0.07 0.04 -0.17 -0.04 2.34 2.24 2d1iB1 GLU 17 HG3 0.10 -0.02 0.02 -0.04 2.34 2.40 2d1iB1 ASP 18 H 0.07 0.04 -0.02 -0.55 8.40 7.94 2d1iB1 ASP 18 HA -0.01 0.15 0.36 -0.75 4.63 4.37 2d1iB1 ASP 18 HB2 -0.12 -0.01 -0.30 -0.04 2.71 2.24 2d1iB1 ASP 18 HB3 -0.14 -0.38 -0.29 -0.04 2.70 1.85 2d1iB1 PHE 19 H 0.14 0.13 0.10 -0.55 8.34 8.15 2d1iB1 PHE 19 HA -0.03 -0.04 0.32 -0.75 4.62 4.11 2d1iB1 PHE 19 HB2 -0.03 -0.01 0.03 -0.04 3.15 3.10 2d1iB1 PHE 19 HB3 -0.05 0.08 0.02 -0.04 3.06 3.07 2d1iB1 PHE 19 HD2 -0.03 0.12 -0.21 -0.04 7.28 7.11 2d1iB1 PHE 19 HE2 -0.01 -0.00 -0.20 -0.04 7.38 7.12 2d1iB1 PHE 19 HZ 0.00 -0.01 -0.09 -0.04 7.32 7.18 2d1iB1 PRO 20 HA -0.14 0.21 0.70 -0.51 4.44 4.70 2d1iB1 PRO 20 HB2 -0.26 -0.28 0.21 -0.04 2.28 1.90 2d1iB1 PRO 20 HB3 -0.17 0.09 0.13 -0.04 2.02 2.03 2d1iB1 PRO 20 HG2 -0.39 0.05 0.03 -0.04 2.03 1.67 2d1iB1 PRO 20 HG3 -0.26 0.11 -0.00 -0.04 2.03 1.83 2d1iB1 PRO 20 HD2 -1.91 0.10 0.03 -0.04 3.68 1.86 2d1iB1 PRO 20 HD3 -0.62 0.06 0.08 -0.04 3.65 3.12 2d1iB1 GLU 21 H -0.12 0.13 0.06 -0.55 8.60 8.12 2d1iB1 GLU 21 HA -0.25 0.08 -0.19 -0.75 4.29 3.19 2d1iB1 GLU 21 HB2 0.13 -0.00 0.16 -0.04 2.09 2.33 2d1iB1 GLU 21 HB3 0.35 0.01 -0.06 -0.04 1.99 2.25 2d1iB1 GLU 21 HG2 -0.03 0.08 -0.13 -0.04 2.34 2.21 2d1iB1 GLU 21 HG3 -0.02 -0.04 0.07 -0.04 2.34 2.30 2d1iB1 THR 22 H -0.20 0.31 0.24 -0.55 8.28 8.08 2d1iB1 THR 22 HA 0.15 0.18 0.52 -0.75 4.39 4.49 2d1iB1 THR 22 HB 0.06 -0.08 0.21 -0.04 4.32 4.48 2d1iB1 THR 22 HG23 0.18 0.04 -0.15 -0.04 1.22 1.25 2d1iB1 SER 23 H 0.12 0.16 0.13 -0.55 8.46 8.32 2d1iB1 SER 23 HA 0.25 0.12 0.58 -0.75 4.49 4.69 2d1iB1 SER 23 HB2 0.15 0.04 0.12 -0.04 3.95 4.21 2d1iB1 SER 23 HB3 0.24 0.00 0.07 -0.04 3.93 4.20 2d1iB1 GLU 24 H -0.00 -0.05 -0.27 -0.55 8.60 7.73 2d1iB1 GLU 24 HA 0.04 0.12 0.46 -0.75 4.29 4.15 2d1iB1 GLU 24 HB2 -0.02 -0.02 0.06 -0.04 2.09 2.07 2d1iB1 GLU 24 HB3 0.02 -0.00 0.05 -0.04 1.99 2.02 2d1iB1 GLU 24 HG2 0.03 -0.09 0.04 -0.04 2.34 2.28 2d1iB1 GLU 24 HG3 -0.00 -0.01 0.03 -0.04 2.34 2.32 2d1iB1 PRO 25 HA -0.12 0.10 0.57 -0.51 4.44 4.49 2d1iB1 PRO 25 HB2 0.11 -0.00 0.03 -0.04 2.28 2.37 2d1iB1 PRO 25 HB3 -0.22 0.04 0.06 -0.04 2.02 1.87 2d1iB1 PRO 25 HG2 0.14 0.02 0.09 -0.04 2.03 2.24 2d1iB1 PRO 25 HG3 0.02 0.05 0.12 -0.04 2.03 2.18 2d1iB1 PRO 25 HD2 0.10 0.02 0.24 -0.04 3.68 4.00 2d1iB1 PRO 25 HD3 0.06 0.22 0.33 -0.04 3.65 4.22 2d1iB1 VAL 26 H -0.17 0.56 0.37 -0.55 8.24 8.44 2d1iB1 VAL 26 HA -0.13 0.22 1.01 -0.75 4.13 4.48 2d1iB1 VAL 26 HB -0.04 -0.10 0.08 -0.04 2.12 2.02 2d1iB1 VAL 26 HG13 -0.04 0.01 -0.20 -0.04 0.97 0.70 2d1iB1 VAL 26 HG23 -0.09 -0.01 -0.03 -0.04 0.95 0.78 2d1iB1 TRP 27 H -0.11 0.77 0.35 -0.55 7.97 8.43 2d1iB1 TRP 27 HA -0.06 0.34 1.03 -0.75 4.62 5.17 2d1iB1 TRP 27 HB2 -0.63 -0.03 0.17 -0.04 3.23 2.69 2d1iB1 TRP 27 HB3 0.01 0.08 -0.07 -0.04 3.23 3.20 2d1iB1 TRP 27 HD1 -0.58 0.05 -0.20 -0.04 7.22 6.44 2d1iB1 TRP 27 HE1 -0.04 -0.05 -0.09 -0.04 10.20 9.98 2d1iB1 TRP 27 HE3 0.06 0.08 -0.30 -0.04 7.59 7.38 2d1iB1 TRP 27 HZ2 0.01 -0.06 -0.05 -0.04 7.44 7.30 2d1iB1 TRP 27 HZ3 0.04 0.22 -0.31 -0.04 7.13 7.04 2d1iB1 TRP 27 HH2 0.03 0.01 -0.04 -0.04 7.19 7.14 2d1iB1 ILE 28 H 0.19 0.70 0.23 -0.55 8.25 8.83 2d1iB1 ILE 28 HA 0.16 0.20 0.97 -0.75 4.18 4.76 2d1iB1 ILE 28 HB 0.33 -0.00 0.11 -0.04 1.89 2.29 2d1iB1 ILE 28 HG12 0.20 -0.07 -0.31 -0.04 1.49 1.26 2d1iB1 ILE 28 HG13 0.01 0.02 -0.09 -0.04 1.21 1.11 2d1iB1 ILE 28 HG23 0.09 0.01 -0.16 -0.04 0.93 0.84 2d1iB1 ILE 28 HD13 -0.00 0.03 -0.18 -0.04 0.88 0.69 2d1iB1 LEU 29 H 0.30 0.46 0.25 -0.55 8.37 8.83 2d1iB1 LEU 29 HA 0.30 -0.05 0.35 -0.75 4.35 4.19 2d1iB1 LEU 29 HB2 0.19 0.02 -0.12 -0.04 1.64 1.68 2d1iB1 LEU 29 HB3 0.20 0.18 0.14 -0.04 1.64 2.13 2d1iB1 LEU 29 HG 0.15 0.01 0.04 -0.04 1.64 1.80 2d1iB1 LEU 29 HD13 0.14 -0.00 -0.02 -0.04 0.93 1.00 2d1iB1 LEU 29 HD23 0.20 -0.02 -0.18 -0.04 0.89 0.85 2d1iB1 GLY 30 H 0.42 0.44 -0.04 -0.55 8.43 8.70 2d1iB1 GLY 30 HA2 0.43 -0.13 -0.04 -0.51 4.01 3.76 2d1iB1 GLY 30 HA3 0.29 0.18 0.17 -0.51 4.01 4.15 2d1iB1 ARG 31 H 0.24 0.62 -0.41 -0.55 8.46 8.35 2d1iB1 ARG 31 HA -0.12 0.09 0.95 -0.75 4.34 4.51 2d1iB1 ARG 31 HB2 -0.02 0.13 0.10 -0.04 1.90 2.07 2d1iB1 ARG 31 HB3 -0.52 -0.09 -0.02 -0.04 1.80 1.13 2d1iB1 ARG 31 HG2 0.09 0.20 -0.11 -0.04 1.67 1.81 2d1iB1 ARG 31 HG3 0.06 -0.00 -0.02 -0.04 1.67 1.66 2d1iB1 ARG 31 HD2 -0.09 -0.09 0.03 -0.04 3.22 3.02 2d1iB1 ARG 31 HD3 0.00 0.09 -0.00 -0.04 3.22 3.27 2d1iB1 LYS 32 H -0.63 0.15 0.15 -0.55 8.42 7.54 2d1iB1 LYS 32 HA -1.29 0.23 0.84 -0.75 4.32 3.35 2d1iB1 LYS 32 HB2 -1.91 0.04 -0.02 -0.04 1.87 -0.07 2d1iB1 LYS 32 HB3 -0.68 -0.04 0.09 -0.04 1.79 1.12 2d1iB1 LYS 32 HG2 -0.60 -0.03 -0.17 -0.04 1.46 0.62 2d1iB1 LYS 32 HG3 -1.51 0.01 -0.05 -0.04 1.46 -0.13 2d1iB1 LYS 32 HD2 -0.13 0.03 -0.04 -0.04 1.69 1.51 2d1iB1 LYS 32 HD3 -0.28 -0.01 -0.03 -0.04 1.68 1.31 2d1iB1 LYS 32 HE2 -0.17 -0.03 -0.07 -0.04 2.99 2.68 2d1iB1 LYS 32 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.92 2d1iB1 TYR 33 H -0.44 0.56 0.35 -0.55 8.29 8.21 2d1iB1 TYR 33 HA -0.19 0.15 0.94 -0.75 4.56 4.70 2d1iB1 TYR 33 HB2 -0.19 0.03 -0.00 -0.04 3.06 2.86 2d1iB1 TYR 33 HB3 -0.14 -0.06 -0.05 -0.04 2.98 2.69 2d1iB1 TYR 33 HD2 -0.13 -0.01 -0.09 -0.04 7.15 6.88 2d1iB1 TYR 33 HE2 -0.06 0.02 -0.10 -0.04 6.85 6.68 2d1iB1 SER 34 H 0.02 0.17 0.14 -0.55 8.46 8.25 2d1iB1 SER 34 HA -0.07 0.26 0.99 -0.75 4.49 4.91 2d1iB1 SER 34 HB2 0.01 0.14 0.05 -0.04 3.95 4.11 2d1iB1 SER 34 HB3 0.03 -0.04 0.15 -0.04 3.93 4.03 2d1iB1 ILE 35 H -0.20 0.34 0.08 -0.55 8.25 7.92 2d1iB1 ILE 35 HA -0.13 0.09 0.28 -0.75 4.18 3.67 2d1iB1 ILE 35 HB -0.17 0.08 0.07 -0.04 1.89 1.84 2d1iB1 ILE 35 HG12 -0.10 0.30 -0.05 -0.04 1.49 1.60 2d1iB1 ILE 35 HG13 -0.15 -0.11 -0.09 -0.04 1.21 0.82 2d1iB1 ILE 35 HG23 -0.55 -0.00 -0.03 -0.04 0.93 0.30 2d1iB1 ILE 35 HD13 -0.10 -0.01 0.02 -0.04 0.88 0.76 2d1iB1 PHE 36 H -0.26 0.07 -0.27 -0.55 8.34 7.32 2d1iB1 PHE 36 HA -0.02 0.11 0.41 -0.75 4.62 4.37 2d1iB1 PHE 36 HB2 -0.01 -0.05 0.04 -0.04 3.15 3.09 2d1iB1 PHE 36 HB3 -0.01 0.04 -0.02 -0.04 3.06 3.03 2d1iB1 PHE 36 HD2 -0.01 0.01 -0.03 -0.04 7.28 7.21 2d1iB1 PHE 36 HE2 0.01 -0.00 -0.18 -0.04 7.38 7.17 2d1iB1 PHE 36 HZ 0.02 -0.08 -0.41 -0.04 7.32 6.81 2d1iB1 THR 37 H 0.10 0.04 -0.16 -0.55 8.28 7.71 2d1iB1 THR 37 HA 0.05 0.25 0.77 -0.75 4.39 4.71 2d1iB1 THR 37 HB 0.03 0.04 0.09 -0.04 4.32 4.44 2d1iB1 THR 37 HG23 0.07 -0.00 -0.11 -0.04 1.22 1.14 2d1iB1 GLU 38 H 0.00 0.67 0.05 -0.55 8.60 8.78 2d1iB1 GLU 38 HA -0.01 0.21 0.98 -0.75 4.29 4.71 2d1iB1 GLU 38 HB2 0.06 -0.10 0.19 -0.04 2.09 2.20 2d1iB1 GLU 38 HB3 0.09 -0.01 0.21 -0.04 1.99 2.24 2d1iB1 GLU 38 HG2 0.05 0.06 0.03 -0.04 2.34 2.44 2d1iB1 GLU 38 HG3 0.03 -0.04 -0.37 -0.04 2.34 1.92 2d1iB1 LYS 39 H -0.05 0.23 -0.23 -0.55 8.42 7.82 2d1iB1 LYS 39 HA -0.12 0.10 0.30 -0.75 4.32 3.84 2d1iB1 LYS 39 HB2 -0.06 0.23 0.08 -0.04 1.87 2.09 2d1iB1 LYS 39 HB3 -0.06 -0.04 0.03 -0.04 1.79 1.67 2d1iB1 LYS 39 HG2 -0.10 -0.03 -0.02 -0.04 1.46 1.28 2d1iB1 LYS 39 HG3 -0.09 0.05 0.05 -0.04 1.46 1.43 2d1iB1 LYS 39 HD2 -0.06 0.01 0.00 -0.04 1.69 1.61 2d1iB1 LYS 39 HD3 -0.07 -0.02 -0.07 -0.04 1.68 1.48 2d1iB1 LYS 39 HE2 -0.07 -0.01 -0.03 -0.04 2.99 2.84 2d1iB1 LYS 39 HE3 -0.08 0.04 -0.05 -0.04 2.99 2.85 2d1iB1 ASP 40 H -0.08 0.12 -0.11 -0.55 8.40 7.79 2d1iB1 ASP 40 HA -0.10 0.12 0.46 -0.75 4.63 4.36 2d1iB1 ASP 40 HB2 -0.07 -0.02 0.04 -0.04 2.71 2.62 2d1iB1 ASP 40 HB3 -0.08 0.07 -0.05 -0.04 2.70 2.60 2d1iB1 GLU 41 H -0.12 0.07 -0.35 -0.55 8.60 7.65 2d1iB1 GLU 41 HA -0.13 0.09 0.39 -0.75 4.29 3.89 2d1iB1 GLU 41 HB2 -0.10 0.07 0.10 -0.04 2.09 2.12 2d1iB1 GLU 41 HB3 -0.00 0.08 -0.01 -0.04 1.99 2.01 2d1iB1 GLU 41 HG2 0.04 0.04 0.02 -0.04 2.34 2.41 2d1iB1 GLU 41 HG3 -0.03 0.02 -0.01 -0.04 2.34 2.28 2d1iB1 ILE 42 H -0.37 0.45 -0.17 -0.55 8.25 7.61 2d1iB1 ILE 42 HA -0.90 0.07 0.34 -0.75 4.18 2.92 2d1iB1 ILE 42 HB -0.26 0.13 0.13 -0.04 1.89 1.86 2d1iB1 ILE 42 HG12 -0.55 0.01 -0.10 -0.04 1.49 0.81 2d1iB1 ILE 42 HG13 -0.46 0.16 -0.03 -0.04 1.21 0.83 2d1iB1 ILE 42 HG23 -0.21 0.00 -0.17 -0.04 0.93 0.51 2d1iB1 ILE 42 HD13 -0.12 -0.05 -0.27 -0.04 0.88 0.40 2d1iB1 LEU 43 H -0.20 0.44 -0.15 -0.55 8.37 7.91 2d1iB1 LEU 43 HA -0.16 0.06 0.27 -0.75 4.35 3.76 2d1iB1 LEU 43 HB2 -0.12 -0.00 0.13 -0.04 1.64 1.60 2d1iB1 LEU 43 HB3 -0.11 0.03 0.01 -0.04 1.64 1.52 2d1iB1 LEU 43 HG -0.13 0.20 0.09 -0.04 1.64 1.76 2d1iB1 LEU 43 HD13 -0.09 -0.03 -0.06 -0.04 0.93 0.70 2d1iB1 LEU 43 HD23 -0.12 0.00 -0.04 -0.04 0.89 0.69 2d1iB1 SER 44 H -0.15 0.57 -0.13 -0.55 8.46 8.20 2d1iB1 SER 44 HA -0.08 0.03 0.50 -0.75 4.49 4.19 2d1iB1 SER 44 HB2 -0.11 -0.05 0.09 -0.04 3.95 3.84 2d1iB1 SER 44 HB3 -0.13 0.05 0.14 -0.04 3.93 3.95 2d1iB1 ASP 45 H -0.17 0.49 -0.27 -0.55 8.40 7.90 2d1iB1 ASP 45 HA -0.03 0.06 0.43 -0.75 4.63 4.33 2d1iB1 ASP 45 HB2 -0.09 0.07 0.13 -0.04 2.71 2.78 2d1iB1 ASP 45 HB3 -0.12 0.03 0.11 -0.04 2.70 2.68 2d1iB1 VAL 46 H -0.13 0.48 -0.10 -0.55 8.24 7.94 2d1iB1 VAL 46 HA -0.07 0.03 0.45 -0.75 4.13 3.78 2d1iB1 VAL 46 HB -0.16 0.08 0.10 -0.04 2.12 2.10 2d1iB1 VAL 46 HG13 -0.22 -0.01 -0.14 -0.04 0.97 0.56 2d1iB1 VAL 46 HG23 -0.12 0.02 -0.03 -0.04 0.95 0.78 2d1iB1 ALA 47 H -0.10 0.53 -0.05 -0.55 8.40 8.24 2d1iB1 ALA 47 HA -0.14 0.14 0.56 -0.75 4.34 4.15 2d1iB1 ALA 47 HB3 0.00 -0.03 0.05 -0.04 1.41 1.40 2d1iB1 SER 48 H 0.00 0.41 -0.32 -0.55 8.46 8.00 2d1iB1 SER 48 HA 0.12 -0.07 0.54 -0.75 4.49 4.33 2d1iB1 SER 48 HB2 -0.01 0.24 0.17 -0.04 3.95 4.30 2d1iB1 SER 48 HB3 -0.18 -0.05 0.02 -0.04 3.93 3.69 2d1iB1 ARG 49 H 0.07 0.25 -0.38 -0.55 8.46 7.85 2d1iB1 ARG 49 HA 0.20 -0.05 0.31 -0.75 4.34 4.05 2d1iB1 ARG 49 HB2 0.01 0.15 0.05 -0.04 1.90 2.08 2d1iB1 ARG 49 HB3 0.12 -0.01 -0.08 -0.04 1.80 1.78 2d1iB1 ARG 49 HG2 0.02 -0.07 0.04 -0.04 1.67 1.62 2d1iB1 ARG 49 HG3 0.13 -0.05 0.01 -0.04 1.67 1.72 2d1iB1 ARG 49 HD2 0.08 0.23 0.16 -0.04 3.22 3.65 2d1iB1 ARG 49 HD3 0.08 -0.08 -0.02 -0.04 3.22 3.17 2d1iB1 LEU 50 H 0.04 0.04 0.11 -0.55 8.37 8.01 2d1iB1 LEU 50 HA -0.43 0.28 0.67 -0.75 4.35 4.11 2d1iB1 LEU 50 HB2 -0.15 -0.08 0.09 -0.04 1.64 1.46 2d1iB1 LEU 50 HB3 -0.61 -0.02 -0.04 -0.04 1.64 0.93 2d1iB1 LEU 50 HG 0.05 0.07 -0.00 -0.04 1.64 1.71 2d1iB1 LEU 50 HD13 -0.06 -0.02 -0.08 -0.04 0.93 0.73 2d1iB1 LEU 50 HD23 -0.29 0.03 0.00 -0.04 0.89 0.59 2d1iB1 TRP 51 H -0.31 0.74 0.24 -0.55 7.97 8.09 2d1iB1 TRP 51 HA -0.24 0.05 0.67 -0.75 4.62 4.34 2d1iB1 TRP 51 HB2 -0.23 0.08 -0.11 -0.04 3.23 2.92 2d1iB1 TRP 51 HB3 -0.31 -0.04 -0.33 -0.04 3.23 2.51 2d1iB1 TRP 51 HD1 -0.05 -0.01 -0.12 -0.04 7.22 6.99 2d1iB1 TRP 51 HE1 0.01 0.26 -0.12 -0.04 10.20 10.31 2d1iB1 TRP 51 HE3 -0.19 0.00 -0.54 -0.04 7.59 6.82 2d1iB1 TRP 51 HZ2 0.08 -0.01 -0.06 -0.04 7.44 7.41 2d1iB1 TRP 51 HZ3 -0.08 0.01 -0.10 -0.04 7.13 6.92 2d1iB1 TRP 51 HH2 0.03 -0.05 -0.08 -0.04 7.19 7.05 2d1iB1 PHE 52 H -0.06 0.20 0.03 -0.55 8.34 7.95 2d1iB1 PHE 52 HA -0.23 0.18 0.90 -0.75 4.62 4.72 2d1iB1 PHE 52 HB2 -0.14 0.03 0.05 -0.04 3.15 3.06 2d1iB1 PHE 52 HB3 -0.10 -0.02 -0.01 -0.04 3.06 2.88 2d1iB1 PHE 52 HD2 -0.02 -0.03 -0.21 -0.04 7.28 6.98 2d1iB1 PHE 52 HE2 -0.51 0.00 -0.16 -0.04 7.38 6.67 2d1iB1 PHE 52 HZ -0.40 -0.01 -0.12 -0.04 7.32 6.74 2d1iB1 THR 53 H -0.35 0.22 0.10 -0.55 8.28 7.70 2d1iB1 THR 53 HA -0.43 0.07 0.98 -0.75 4.39 4.25 2d1iB1 THR 53 HB -0.40 0.15 0.28 -0.04 4.32 4.31 2d1iB1 THR 53 HG23 -1.49 -0.01 -0.15 -0.04 1.22 -0.47 2d1iB1 TYR 54 H -0.42 0.39 0.30 -0.55 8.29 8.02 2d1iB1 TYR 54 HA -0.17 -0.09 0.52 -0.75 4.56 4.06 2d1iB1 TYR 54 HB2 -0.10 0.13 -0.20 -0.04 3.06 2.85 2d1iB1 TYR 54 HB3 -0.12 -0.09 -0.04 -0.04 2.98 2.69 2d1iB1 TYR 54 HD2 -0.13 0.02 -0.15 -0.04 7.15 6.85 2d1iB1 TYR 54 HE2 -0.01 -0.02 -0.00 -0.04 6.85 6.78 2d1iB1 ARG 55 H 0.10 -0.02 0.26 -0.55 8.46 8.24 2d1iB1 ARG 55 HA 0.02 0.42 0.89 -0.75 4.34 4.91 2d1iB1 ARG 55 HB2 0.32 -0.13 0.08 -0.04 1.90 2.13 2d1iB1 ARG 55 HB3 0.22 0.03 0.09 -0.04 1.80 2.11 2d1iB1 ARG 55 HG2 0.02 0.19 -0.29 -0.04 1.67 1.55 2d1iB1 ARG 55 HG3 0.11 -0.05 -0.00 -0.04 1.67 1.69 2d1iB1 ARG 55 HD2 0.03 -0.09 -0.11 -0.04 3.22 3.01 2d1iB1 ARG 55 HD3 -0.04 0.17 -0.03 -0.04 3.22 3.27 2d1iB1 LYS 56 H -0.00 0.50 0.27 -0.55 8.42 8.64 2d1iB1 LYS 56 HA -0.29 0.11 1.00 -0.75 4.32 4.39 2d1iB1 LYS 56 HB2 -0.12 -0.02 0.08 -0.04 1.87 1.77 2d1iB1 LYS 56 HB3 -0.09 -0.05 -0.12 -0.04 1.79 1.49 2d1iB1 LYS 56 HG2 -0.03 0.06 -0.27 -0.04 1.46 1.17 2d1iB1 LYS 56 HG3 -0.05 0.03 -0.20 -0.04 1.46 1.20 2d1iB1 LYS 56 HD2 -0.04 -0.01 -0.10 -0.04 1.69 1.51 2d1iB1 LYS 56 HD3 -0.03 -0.02 -0.21 -0.04 1.68 1.38 2d1iB1 LYS 56 HE2 -0.01 0.04 -0.23 -0.04 2.99 2.74 2d1iB1 LYS 56 HE3 -0.02 -0.01 -0.09 -0.04 2.99 2.84 2d1iB1 ASN 57 H -0.28 0.12 0.14 -0.55 8.53 7.96 2d1iB1 ASN 57 HA -0.15 0.02 0.37 -0.75 4.76 4.25 2d1iB1 ASN 57 HB2 -0.03 0.10 -0.00 -0.04 2.88 2.90 2d1iB1 ASN 57 HB3 -0.03 0.01 0.22 -0.04 2.79 2.95 2d1iB1 ASN 57 HD21 -0.03 -0.01 -0.05 -0.04 7.03 6.90 2d1iB1 ASN 57 HD22 -0.03 0.04 -0.08 -0.04 7.74 7.63 2d1iB1 PHE 58 H -0.65 0.28 -0.15 -0.55 8.34 7.27 2d1iB1 PHE 58 HA 0.06 0.19 0.86 -0.75 4.62 4.98 2d1iB1 PHE 58 HB2 0.21 0.28 0.14 -0.04 3.15 3.74 2d1iB1 PHE 58 HB3 0.08 -0.09 0.08 -0.04 3.06 3.10 2d1iB1 PHE 58 HD2 0.05 0.20 -0.31 -0.04 7.28 7.18 2d1iB1 PHE 58 HE2 -0.10 0.01 -0.21 -0.04 7.38 7.03 2d1iB1 PHE 58 HZ -0.07 -0.07 -0.52 -0.04 7.32 6.63 2d1iB1 PRO 59 HA 0.14 -0.01 0.39 -0.51 4.44 4.44 2d1iB1 PRO 59 HB2 0.14 -0.01 0.00 -0.04 2.28 2.38 2d1iB1 PRO 59 HB3 0.08 0.02 0.09 -0.04 2.02 2.17 2d1iB1 PRO 59 HG2 -0.01 -0.05 0.13 -0.04 2.03 2.07 2d1iB1 PRO 59 HG3 0.06 0.04 0.10 -0.04 2.03 2.19 2d1iB1 PRO 59 HD2 0.22 0.31 0.29 -0.04 3.68 4.45 2d1iB1 PRO 59 HD3 0.16 0.14 0.23 -0.04 3.65 4.14 2d1iB1 ALA 60 H 0.11 0.06 0.10 -0.55 8.40 8.12 2d1iB1 ALA 60 HA 0.15 0.24 0.16 -0.75 4.34 4.13 2d1iB1 ALA 60 HB3 0.06 0.01 -0.18 -0.04 1.41 1.26 2d1iB1 ILE 61 H 0.15 0.46 -0.12 -0.55 8.25 8.20 2d1iB1 ILE 61 HA 0.22 0.14 0.24 -0.75 4.18 4.02 2d1iB1 ILE 61 HB 0.07 -0.11 0.10 -0.04 1.89 1.92 2d1iB1 ILE 61 HG12 -0.59 -0.06 -0.10 -0.04 1.49 0.70 2d1iB1 ILE 61 HG13 0.09 0.25 -0.05 -0.04 1.21 1.46 2d1iB1 ILE 61 HG23 0.02 0.00 -0.13 -0.04 0.93 0.79 2d1iB1 ILE 61 HD13 0.17 -0.02 -0.16 -0.04 0.88 0.83 2d1iB1 GLY 62 H 0.04 -0.01 0.09 -0.55 8.43 8.00 2d1iB1 GLY 62 HA2 0.02 0.20 0.43 -0.51 4.01 4.14 2d1iB1 GLY 62 HA3 0.01 -0.03 0.36 -0.51 4.01 3.85 2d1iB1 GLY 63 H 0.07 0.28 -1.21 -0.55 8.43 7.02 2d1iB1 GLY 63 HA2 0.04 0.10 0.27 -0.51 4.01 3.91 2d1iB1 GLY 63 HA3 0.02 0.18 0.45 -0.51 4.01 4.16 2d1iB1 THR 64 H 0.02 -0.19 -0.32 -0.55 8.28 7.25 2d1iB1 THR 64 HA 0.01 0.23 0.76 -0.75 4.39 4.64 2d1iB1 THR 64 HB -0.00 0.01 0.06 -0.04 4.32 4.35 2d1iB1 THR 64 HG23 0.00 0.01 -0.19 -0.04 1.22 1.01 2d1iB1 GLY 65 H 0.03 -0.26 0.05 -0.55 8.43 7.70 2d1iB1 GLY 65 HA2 -0.01 0.25 0.65 -0.51 4.01 4.39 2d1iB1 GLY 65 HA3 0.01 -0.07 0.43 -0.51 4.01 3.86 2d1iB1 PRO 66 HA 0.06 0.06 0.35 -0.51 4.44 4.40 2d1iB1 PRO 66 HB2 0.51 0.01 0.00 -0.04 2.28 2.77 2d1iB1 PRO 66 HB3 0.34 0.16 0.19 -0.04 2.02 2.66 2d1iB1 PRO 66 HG2 -0.21 0.07 0.04 -0.04 2.03 1.89 2d1iB1 PRO 66 HG3 -0.04 0.09 0.10 -0.04 2.03 2.14 2d1iB1 PRO 66 HD2 0.00 0.05 0.18 -0.04 3.68 3.87 2d1iB1 PRO 66 HD3 -0.07 0.16 0.24 -0.04 3.65 3.95 2d1iB1 THR 67 H -0.05 0.11 0.21 -0.55 8.28 8.00 2d1iB1 THR 67 HA -0.22 0.37 0.68 -0.75 4.39 4.46 2d1iB1 THR 67 HB -0.21 0.07 0.16 -0.04 4.32 4.31 2d1iB1 THR 67 HG23 -0.01 0.01 -0.06 -0.04 1.22 1.12 2d1iB1 SER 68 H -0.14 0.12 0.13 -0.55 8.46 8.02 2d1iB1 SER 68 HA -0.69 0.25 0.60 -0.75 4.49 3.89 2d1iB1 SER 68 HB2 -0.25 -0.06 0.12 -0.04 3.95 3.71 2d1iB1 SER 68 HB3 -0.12 0.01 0.09 -0.04 3.93 3.87 2d1iB1 ASP 69 H -0.09 0.33 0.24 -0.55 8.40 8.33 2d1iB1 ASP 69 HA -1.28 0.29 0.92 -0.75 4.63 3.81 2d1iB1 ASP 69 HB2 -1.74 -0.09 0.18 -0.04 2.71 1.02 2d1iB1 ASP 69 HB3 -0.77 0.08 -0.03 -0.04 2.70 1.94 2d1iB1 THR 70 H -0.38 0.12 -0.02 -0.55 8.28 7.45 2d1iB1 THR 70 HA -1.99 -0.03 0.43 -0.75 4.39 2.04 2d1iB1 THR 70 HB -0.24 0.04 0.03 -0.04 4.32 4.11 2d1iB1 THR 70 HG23 -0.24 0.03 -0.09 -0.04 1.22 0.87 2d1iB1 GLY 71 H -1.05 0.09 0.20 -0.55 8.43 7.12 2d1iB1 GLY 71 HA2 0.06 0.01 0.37 -0.51 4.01 3.94 2d1iB1 GLY 71 HA3 0.00 0.16 0.49 -0.51 4.01 4.16 2d1iB1 TRP 72 H -0.31 0.34 -0.18 -0.55 7.97 7.28 2d1iB1 TRP 72 HA 0.16 0.18 0.67 -0.75 4.62 4.87 2d1iB1 TRP 72 HB2 0.08 0.05 0.07 -0.04 3.23 3.38 2d1iB1 TRP 72 HB3 0.05 0.13 -0.06 -0.04 3.23 3.30 2d1iB1 TRP 72 HD1 -0.03 0.09 -0.16 -0.04 7.22 7.08 2d1iB1 TRP 72 HE1 -0.01 0.16 0.12 -0.04 10.20 10.43 2d1iB1 TRP 72 HE3 -0.04 0.02 -0.31 -0.04 7.59 7.22 2d1iB1 TRP 72 HZ2 0.07 0.02 -0.12 -0.04 7.44 7.37 2d1iB1 TRP 72 HZ3 -0.12 0.02 -0.06 -0.04 7.13 6.94 2d1iB1 TRP 72 HH2 -0.06 0.02 -0.10 -0.04 7.19 7.01 2d1iB1 GLY 73 H -0.40 0.42 0.24 -0.55 8.43 8.15 2d1iB1 GLY 73 HA2 -0.20 0.15 0.30 -0.51 4.01 3.75 2d1iB1 GLY 73 HA3 -0.52 0.04 0.34 -0.51 4.01 3.36 2d1iB1 CYS 74 H 0.23 0.16 -0.35 -0.55 8.50 8.00 2d1iB1 CYS 74 HA -0.18 0.09 0.02 -0.75 4.58 3.75 2d1iB1 CYS 74 HB2 -0.27 0.13 0.07 -0.04 2.97 2.85 2d1iB1 CYS 74 HB3 -0.01 -0.02 0.04 -0.04 2.97 2.94 2d1iB1 MET 75 H -0.01 0.17 -0.08 -0.55 8.47 8.01 2d1iB1 MET 75 HA -0.06 0.10 0.56 -0.75 4.52 4.37 2d1iB1 MET 75 HB2 -0.55 0.02 0.04 -0.04 2.15 1.63 2d1iB1 MET 75 HB3 -0.48 -0.02 0.02 -0.04 2.03 1.51 2d1iB1 MET 75 HG2 -0.43 0.24 -0.35 -0.04 2.63 2.04 2d1iB1 MET 75 HG3 -0.19 -0.05 -0.28 -0.04 2.56 1.99 2d1iB1 MET 75 HE3 0.14 -0.01 -0.21 -0.04 2.10 1.98 2d1iB1 LEU 76 H -0.20 0.13 -0.24 -0.55 8.37 7.52 2d1iB1 LEU 76 HA -0.19 0.06 0.47 -0.75 4.35 3.94 2d1iB1 LEU 76 HB2 -0.20 0.08 0.07 -0.04 1.64 1.56 2d1iB1 LEU 76 HB3 -0.19 0.02 0.01 -0.04 1.64 1.44 2d1iB1 LEU 76 HG -0.20 -0.05 0.05 -0.04 1.64 1.40 2d1iB1 LEU 76 HD13 -0.12 0.00 -0.09 -0.04 0.93 0.68 2d1iB1 LEU 76 HD23 -0.92 -0.02 -0.08 -0.04 0.89 -0.17 2d1iB1 ARG 77 H -0.14 0.42 -0.17 -0.55 8.46 8.02 2d1iB1 ARG 77 HA -0.09 0.06 0.35 -0.75 4.34 3.90 2d1iB1 ARG 77 HB2 -0.17 0.05 0.01 -0.04 1.90 1.74 2d1iB1 ARG 77 HB3 -0.10 0.30 -0.12 -0.04 1.80 1.83 2d1iB1 ARG 77 HG2 -0.15 0.01 -0.22 -0.04 1.67 1.27 2d1iB1 ARG 77 HG3 -0.20 -0.10 -0.42 -0.04 1.67 0.92 2d1iB1 ARG 77 HD2 -0.05 0.07 -0.33 -0.04 3.22 2.87 2d1iB1 ARG 77 HD3 -0.12 -0.02 -0.18 -0.04 3.22 2.86 2d1iB1 CYS 78 H -0.08 0.31 -0.25 -0.55 8.50 7.93 2d1iB1 CYS 78 HA -0.01 0.08 0.51 -0.75 4.58 4.40 2d1iB1 CYS 78 HB2 -0.02 0.01 0.12 -0.04 2.97 3.03 2d1iB1 CYS 78 HB3 0.04 0.01 -0.07 -0.04 2.97 2.91 2d1iB1 GLY 79 H -0.08 0.63 -0.13 -0.55 8.43 8.30 2d1iB1 GLY 79 HA2 -0.07 -0.02 0.40 -0.51 4.01 3.82 2d1iB1 GLY 79 HA3 -0.08 0.05 0.25 -0.51 4.01 3.72 2d1iB1 GLN 80 H -0.08 0.56 -0.19 -0.55 8.47 8.21 2d1iB1 GLN 80 HA 0.05 0.01 0.33 -0.75 4.36 4.00 2d1iB1 GLN 80 HB2 -0.15 0.11 0.09 -0.04 2.15 2.15 2d1iB1 GLN 80 HB3 -0.64 -0.02 -0.05 -0.04 2.02 1.27 2d1iB1 GLN 80 HG2 0.02 0.11 -0.00 -0.04 2.40 2.48 2d1iB1 GLN 80 HG3 -0.10 0.16 -0.03 -0.04 2.39 2.38 2d1iB1 GLN 80 HE21 -0.16 -0.14 0.02 -0.04 6.97 6.65 2d1iB1 GLN 80 HE22 -0.06 0.56 0.08 -0.04 7.69 8.22 2d1iB1 MET 81 H -0.07 0.44 -0.26 -0.55 8.47 8.03 2d1iB1 MET 81 HA 0.03 0.08 0.44 -0.75 4.52 4.32 2d1iB1 MET 81 HB2 -0.19 0.03 0.21 -0.04 2.15 2.15 2d1iB1 MET 81 HB3 -0.09 0.01 0.04 -0.04 2.03 1.95 2d1iB1 MET 81 HG2 0.12 0.16 0.05 -0.04 2.63 2.92 2d1iB1 MET 81 HG3 0.18 0.17 0.10 -0.04 2.56 2.97 2d1iB1 MET 81 HE3 0.17 -0.00 -0.19 -0.04 2.10 2.04 2d1iB1 ILE 82 H -0.42 0.53 -0.08 -0.55 8.25 7.74 2d1iB1 ILE 82 HA -0.53 0.13 0.44 -0.75 4.18 3.47 2d1iB1 ILE 82 HB -0.44 0.00 0.01 -0.04 1.89 1.42 2d1iB1 ILE 82 HG12 -0.02 -0.08 -0.15 -0.04 1.49 1.20 2d1iB1 ILE 82 HG13 0.08 0.26 -0.02 -0.04 1.21 1.49 2d1iB1 ILE 82 HG23 -0.05 0.01 -0.03 -0.04 0.93 0.82 2d1iB1 ILE 82 HD13 0.08 -0.05 -0.27 -0.04 0.88 0.60 2d1iB1 PHE 83 H 0.00 0.55 -0.20 -0.55 8.34 8.14 2d1iB1 PHE 83 HA -0.13 0.02 0.41 -0.75 4.62 4.17 2d1iB1 PHE 83 HB2 -0.13 0.10 0.05 -0.04 3.15 3.14 2d1iB1 PHE 83 HB3 -0.07 0.06 -0.02 -0.04 3.06 2.99 2d1iB1 PHE 83 HD2 -0.44 -0.00 -0.13 -0.04 7.28 6.67 2d1iB1 PHE 83 HE2 -0.27 -0.01 -0.11 -0.04 7.38 6.95 2d1iB1 PHE 83 HZ -0.07 0.02 -0.13 -0.04 7.32 7.11 2d1iB1 ALA 84 H -0.21 0.65 -0.18 -0.55 8.40 8.12 2d1iB1 ALA 84 HA -0.04 -0.02 0.44 -0.75 4.34 3.96 2d1iB1 ALA 84 HB3 -0.53 0.04 0.06 -0.04 1.41 0.93 2d1iB1 GLN 85 H -0.12 0.54 -0.26 -0.55 8.47 8.09 2d1iB1 GLN 85 HA -0.00 -0.02 0.41 -0.75 4.36 3.99 2d1iB1 GLN 85 HB2 0.13 0.06 0.16 -0.04 2.15 2.45 2d1iB1 GLN 85 HB3 0.02 0.18 0.18 -0.04 2.02 2.36 2d1iB1 GLN 85 HG2 0.23 0.05 0.04 -0.04 2.40 2.67 2d1iB1 GLN 85 HG3 0.07 -0.02 -0.10 -0.04 2.39 2.30 2d1iB1 GLN 85 HE21 0.15 0.03 0.01 -0.04 6.97 7.12 2d1iB1 GLN 85 HE22 0.12 0.07 0.01 -0.04 7.69 7.85 2d1iB1 ALA 86 H -0.24 0.44 -0.25 -0.55 8.40 7.80 2d1iB1 ALA 86 HA -0.62 0.01 0.47 -0.75 4.34 3.45 2d1iB1 ALA 86 HB3 -0.51 0.04 0.04 -0.04 1.41 0.94 2d1iB1 LEU 87 H -0.30 0.54 -0.16 -0.55 8.37 7.90 2d1iB1 LEU 87 HA -0.29 0.02 0.39 -0.75 4.35 3.71 2d1iB1 LEU 87 HB2 0.05 0.15 0.16 -0.04 1.64 1.96 2d1iB1 LEU 87 HB3 0.11 -0.09 -0.04 -0.04 1.64 1.58 2d1iB1 LEU 87 HG -0.11 0.13 -0.02 -0.04 1.64 1.60 2d1iB1 LEU 87 HD13 0.42 -0.02 -0.03 -0.04 0.93 1.26 2d1iB1 LEU 87 HD23 -0.06 -0.02 -0.04 -0.04 0.89 0.72 2d1iB1 VAL 88 H -0.13 0.70 -0.11 -0.55 8.24 8.15 2d1iB1 VAL 88 HA -0.14 -0.05 0.47 -0.75 4.13 3.66 2d1iB1 VAL 88 HB -0.03 0.15 0.17 -0.04 2.12 2.38 2d1iB1 VAL 88 HG13 0.08 -0.00 -0.19 -0.04 0.97 0.82 2d1iB1 VAL 88 HG23 -0.08 0.02 -0.01 -0.04 0.95 0.83 2d1iB1 CYS 89 H -0.24 0.68 -0.15 -0.55 8.50 8.23 2d1iB1 CYS 89 HA -0.01 -0.12 0.31 -0.75 4.58 4.01 2d1iB1 CYS 89 HB2 -0.76 0.14 0.12 -0.04 2.97 2.43 2d1iB1 CYS 89 HB3 0.00 -0.12 -0.02 -0.04 2.97 2.79 2d1iB1 ARG 90 H -0.52 0.55 -0.23 -0.55 8.46 7.70 2d1iB1 ARG 90 HA 0.06 -0.03 0.41 -0.75 4.34 4.03 2d1iB1 ARG 90 HB2 -0.14 -0.05 0.02 -0.04 1.90 1.69 2d1iB1 ARG 90 HB3 -0.48 0.06 0.16 -0.04 1.80 1.50 2d1iB1 ARG 90 HG2 -0.85 -0.09 -0.05 -0.04 1.67 0.64 2d1iB1 ARG 90 HG3 -1.28 0.01 -0.46 -0.04 1.67 -0.10 2d1iB1 ARG 90 HD2 -0.15 -0.09 0.06 -0.04 3.22 2.99 2d1iB1 ARG 90 HD3 -0.17 0.01 -0.01 -0.04 3.22 3.01 2d1iB1 HIS 91 H -0.16 0.44 -0.14 -0.55 8.41 8.01 2d1iB1 HIS 91 HA -0.11 0.17 0.75 -0.75 4.63 4.68 2d1iB1 HIS 91 HB2 -0.15 0.10 0.04 -0.04 3.26 3.21 2d1iB1 HIS 91 HB3 -0.02 -0.15 -0.03 -0.04 3.20 2.96 2d1iB1 HIS 91 HD2 -0.44 0.06 0.01 -0.04 6.97 6.55 2d1iB1 HIS 91 HE1 -1.76 0.13 -0.27 -0.04 7.75 5.81 2d1iB1 LEU 92 H -0.04 0.53 0.09 -0.55 8.37 8.40 2d1iB1 LEU 92 HA 0.02 0.07 0.90 -0.75 4.35 4.59 2d1iB1 LEU 92 HB2 -0.24 0.22 0.13 -0.04 1.64 1.71 2d1iB1 LEU 92 HB3 -0.37 -0.09 0.05 -0.04 1.64 1.19 2d1iB1 LEU 92 HG -0.15 -0.04 -0.22 -0.04 1.64 1.19 2d1iB1 LEU 92 HD13 -1.06 -0.01 -0.04 -0.04 0.93 -0.22 2d1iB1 LEU 92 HD23 -0.20 -0.03 -0.10 -0.04 0.89 0.51 2d1iB1 GLY 93 H 0.03 0.42 0.21 -0.55 8.43 8.54 2d1iB1 GLY 93 HA2 0.10 0.14 0.43 -0.51 4.01 4.18 2d1iB1 GLY 93 HA3 0.13 0.08 0.79 -0.51 4.01 4.50 2d1iB1 ARG 94 H 0.14 0.13 0.18 -0.55 8.46 8.35 2d1iB1 ARG 94 HA 0.17 0.16 0.38 -0.75 4.34 4.29 2d1iB1 ARG 94 HB2 0.15 0.03 0.15 -0.04 1.90 2.20 2d1iB1 ARG 94 HB3 0.14 -0.10 0.15 -0.04 1.80 1.94 2d1iB1 ARG 94 HG2 0.14 0.02 0.05 -0.04 1.67 1.84 2d1iB1 ARG 94 HG3 0.14 -0.03 -0.08 -0.04 1.67 1.65 2d1iB1 ARG 94 HD2 0.16 -0.04 0.12 -0.04 3.22 3.41 2d1iB1 ARG 94 HD3 0.16 0.05 0.09 -0.04 3.22 3.48 2d1iB1 ASP 95 H 0.15 -0.04 -0.22 -0.55 8.40 7.74 2d1iB1 ASP 95 HA 0.11 0.15 0.49 -0.75 4.63 4.62 2d1iB1 ASP 95 HB2 0.11 -0.02 0.02 -0.04 2.71 2.78 2d1iB1 ASP 95 HB3 0.08 -0.02 0.03 -0.04 2.70 2.75 2d1iB1 TRP 96 H 0.34 0.23 -0.48 -0.55 7.97 7.51 2d1iB1 TRP 96 HA 0.05 -0.07 0.42 -0.75 4.62 4.27 2d1iB1 TRP 96 HB2 0.07 0.05 -0.06 -0.04 3.23 3.25 2d1iB1 TRP 96 HB3 0.08 0.18 -0.08 -0.04 3.23 3.37 2d1iB1 TRP 96 HD1 0.04 -0.05 0.05 -0.04 7.22 7.23 2d1iB1 TRP 96 HE1 -0.06 -0.10 0.01 -0.04 10.20 10.00 2d1iB1 TRP 96 HE3 0.10 0.06 -0.27 -0.04 7.59 7.45 2d1iB1 TRP 96 HZ2 -0.43 -0.10 -0.09 -0.04 7.44 6.78 2d1iB1 TRP 96 HZ3 0.17 0.20 -0.13 -0.04 7.13 7.33 2d1iB1 TRP 96 HH2 0.27 0.07 -0.07 -0.04 7.19 7.42 2d1iB1 ARG 97 H -0.82 0.14 0.19 -0.55 8.46 7.41 2d1iB1 ARG 97 HA -0.71 0.22 0.70 -0.75 4.34 3.79 2d1iB1 ARG 97 HB2 -0.33 -0.10 -0.03 -0.04 1.90 1.40 2d1iB1 ARG 97 HB3 -0.32 0.03 -0.07 -0.04 1.80 1.39 2d1iB1 ARG 97 HG2 -0.13 0.19 -0.38 -0.04 1.67 1.31 2d1iB1 ARG 97 HG3 -0.13 -0.12 -0.11 -0.04 1.67 1.27 2d1iB1 ARG 97 HD2 -0.13 -0.04 -0.25 -0.04 3.22 2.76 2d1iB1 ARG 97 HD3 -0.13 0.21 0.05 -0.04 3.22 3.31 2d1iB1 TRP 98 H -0.49 0.26 0.12 -0.55 7.97 7.32 2d1iB1 TRP 98 HA -0.66 0.07 0.75 -0.75 4.62 4.03 2d1iB1 TRP 98 HB2 -0.56 0.08 0.01 -0.04 3.23 2.72 2d1iB1 TRP 98 HB3 -0.49 0.07 0.08 -0.04 3.23 2.85 2d1iB1 TRP 98 HD1 -0.37 -0.03 -0.05 -0.04 7.22 6.73 2d1iB1 TRP 98 HE1 -0.02 -0.10 -0.10 -0.04 10.20 9.94 2d1iB1 TRP 98 HE3 -0.32 0.05 -0.29 -0.04 7.59 6.98 2d1iB1 TRP 98 HZ2 0.06 -0.16 -0.18 -0.04 7.44 7.12 2d1iB1 TRP 98 HZ3 -0.10 0.00 -0.13 -0.04 7.13 6.86 2d1iB1 TRP 98 HH2 0.00 -0.07 -0.06 -0.04 7.19 7.03 2d1iB1 THR 99 H -0.85 0.28 0.12 -0.55 8.28 7.28 2d1iB1 THR 99 HA -0.61 0.15 0.79 -0.75 4.39 3.97 2d1iB1 THR 99 HB -0.37 -0.05 -0.08 -0.04 4.32 3.79 2d1iB1 THR 99 HG23 -0.26 0.04 -0.01 -0.04 1.22 0.95 2d1iB1 GLN 100 H -0.76 0.15 0.07 -0.55 8.47 7.39 2d1iB1 GLN 100 HA -0.53 0.08 0.72 -0.75 4.36 3.88 2d1iB1 GLN 100 HB2 -0.27 0.03 0.09 -0.04 2.15 1.95 2d1iB1 GLN 100 HB3 -0.17 -0.02 0.05 -0.04 2.02 1.84 2d1iB1 GLN 100 HG2 -0.03 -0.04 0.05 -0.04 2.40 2.34 2d1iB1 GLN 100 HG3 -0.61 0.03 0.01 -0.04 2.39 1.78 2d1iB1 GLN 100 HE21 0.17 0.05 -0.01 -0.04 6.97 7.13 2d1iB1 GLN 100 HE22 0.21 -0.06 0.01 -0.04 7.69 7.81 2d1iB1 ARG 101 H -0.12 0.12 0.13 -0.55 8.46 8.03 2d1iB1 ARG 101 HA -0.06 -0.02 0.29 -0.75 4.34 3.80 2d1iB1 ARG 101 HB2 -0.11 0.22 -0.05 -0.04 1.90 1.92 2d1iB1 ARG 101 HB3 -0.07 -0.03 0.16 -0.04 1.80 1.83 2d1iB1 ARG 101 HG2 -0.05 -0.01 0.01 -0.04 1.67 1.58 2d1iB1 ARG 101 HG3 -0.09 -0.09 -0.25 -0.04 1.67 1.20 2d1iB1 ARG 101 HD2 -0.07 0.05 -0.08 -0.04 3.22 3.07 2d1iB1 ARG 101 HD3 -0.05 -0.01 -0.02 -0.04 3.22 3.10 2d1iB1 LYS 102 H -0.19 0.21 -0.53 -0.55 8.42 7.36 2d1iB1 LYS 102 HA -0.05 0.13 0.75 -0.75 4.32 4.39 2d1iB1 LYS 102 HB2 -0.21 0.09 -0.10 -0.04 1.87 1.61 2d1iB1 LYS 102 HB3 -0.08 0.04 -0.04 -0.04 1.79 1.67 2d1iB1 LYS 102 HG2 -0.08 -0.02 0.00 -0.04 1.46 1.33 2d1iB1 LYS 102 HG3 -0.13 0.05 -0.40 -0.04 1.46 0.93 2d1iB1 LYS 102 HD2 -0.18 0.01 -0.10 -0.04 1.69 1.38 2d1iB1 LYS 102 HD3 -0.10 -0.01 -0.04 -0.04 1.68 1.49 2d1iB1 LYS 102 HE2 -0.09 -0.03 -0.05 -0.04 2.99 2.78 2d1iB1 LYS 102 HE3 -0.13 0.03 -0.09 -0.04 2.99 2.75 2d1iB1 ARG 103 H 0.02 0.15 0.09 -0.55 8.46 8.17 2d1iB1 ARG 103 HA 0.15 0.08 0.75 -0.75 4.34 4.56 2d1iB1 ARG 103 HB2 0.06 -0.03 0.07 -0.04 1.90 1.95 2d1iB1 ARG 103 HB3 0.09 0.00 0.08 -0.04 1.80 1.93 2d1iB1 ARG 103 HG2 0.21 0.03 0.06 -0.04 1.67 1.92 2d1iB1 ARG 103 HG3 0.09 -0.05 -0.00 -0.04 1.67 1.66 2d1iB1 ARG 103 HD2 0.09 -0.05 -0.04 -0.04 3.22 3.18 2d1iB1 ARG 103 HD3 0.15 0.05 -0.21 -0.04 3.22 3.17 2d1iB1 GLN 104 H 0.29 0.10 0.14 -0.55 8.47 8.45 2d1iB1 GLN 104 HA 0.18 0.18 0.65 -0.75 4.36 4.62 2d1iB1 GLN 104 HB2 0.05 -0.06 0.06 -0.04 2.15 2.16 2d1iB1 GLN 104 HB3 -0.05 0.05 0.07 -0.04 2.02 2.05 2d1iB1 GLN 104 HG2 -0.01 0.01 0.01 -0.04 2.40 2.37 2d1iB1 GLN 104 HG3 -0.32 0.03 -0.00 -0.04 2.39 2.06 2d1iB1 GLN 104 HE21 -0.25 0.04 0.01 -0.04 6.97 6.72 2d1iB1 GLN 104 HE22 -0.33 0.15 -0.03 -0.04 7.69 7.43 2d1iB1 PRO 105 HA 0.19 0.09 0.46 -0.51 4.44 4.67 2d1iB1 PRO 105 HB2 0.13 -0.13 0.06 -0.04 2.28 2.31 2d1iB1 PRO 105 HB3 0.15 0.07 0.16 -0.04 2.02 2.35 2d1iB1 PRO 105 HG2 0.16 0.13 0.11 -0.04 2.03 2.39 2d1iB1 PRO 105 HG3 0.19 0.09 0.12 -0.04 2.03 2.38 2d1iB1 PRO 105 HD2 0.21 0.09 0.19 -0.04 3.68 4.13 2d1iB1 PRO 105 HD3 0.32 0.20 0.25 -0.04 3.65 4.38 2d1iB1 ASP 106 H 0.18 0.18 0.18 -0.55 8.40 8.39 2d1iB1 ASP 106 HA 0.34 0.10 0.46 -0.75 4.63 4.77 2d1iB1 ASP 106 HB2 0.11 0.00 0.12 -0.04 2.71 2.90 2d1iB1 ASP 106 HB3 0.07 0.05 0.02 -0.04 2.70 2.80 2d1iB1 SER 107 H 0.16 0.10 -0.18 -0.55 8.46 8.00 2d1iB1 SER 107 HA 0.16 0.07 0.43 -0.75 4.49 4.39 2d1iB1 SER 107 HB2 0.17 0.01 0.00 -0.04 3.95 4.09 2d1iB1 SER 107 HB3 0.29 0.07 -0.06 -0.04 3.93 4.19 2d1iB1 TYR 108 H 0.16 0.21 -0.45 -0.55 8.29 7.66 2d1iB1 TYR 108 HA -0.22 0.08 0.41 -0.75 4.56 4.08 2d1iB1 TYR 108 HB2 -0.32 0.00 0.06 -0.04 3.06 2.76 2d1iB1 TYR 108 HB3 -0.16 0.26 0.05 -0.04 2.98 3.09 2d1iB1 TYR 108 HD2 -0.95 0.01 -0.08 -0.04 7.15 6.09 2d1iB1 TYR 108 HE2 -0.06 0.04 -0.06 -0.04 6.85 6.73 2d1iB1 PHE 109 H 0.14 0.29 -0.17 -0.55 8.34 8.05 2d1iB1 PHE 109 HA -0.33 0.04 0.44 -0.75 4.62 4.01 2d1iB1 PHE 109 HB2 0.01 0.01 0.11 -0.04 3.15 3.23 2d1iB1 PHE 109 HB3 -0.06 0.19 0.11 -0.04 3.06 3.25 2d1iB1 PHE 109 HD2 0.08 0.03 0.01 -0.04 7.28 7.36 2d1iB1 PHE 109 HE2 0.22 0.16 0.05 -0.04 7.38 7.77 2d1iB1 PHE 109 HZ 0.46 -0.03 0.04 -0.04 7.32 7.75 2d1iB1 SER 110 H -0.02 0.34 -0.26 -0.55 8.46 7.98 2d1iB1 SER 110 HA -0.18 0.05 0.52 -0.75 4.49 4.12 2d1iB1 SER 110 HB2 -0.48 0.07 0.13 -0.04 3.95 3.63 2d1iB1 SER 110 HB3 -1.24 -0.02 -0.05 -0.04 3.93 2.58 2d1iB1 VAL 111 H 0.11 0.58 -0.12 -0.55 8.24 8.27 2d1iB1 VAL 111 HA 0.38 0.01 0.46 -0.75 4.13 4.22 2d1iB1 VAL 111 HB -0.05 0.12 0.14 -0.04 2.12 2.28 2d1iB1 VAL 111 HG13 0.15 -0.01 -0.18 -0.04 0.97 0.89 2d1iB1 VAL 111 HG23 0.16 0.04 -0.07 -0.04 0.95 1.04 2d1iB1 LEU 112 H -0.24 0.55 -0.12 -0.55 8.37 8.00 2d1iB1 LEU 112 HA 0.00 0.04 0.26 -0.75 4.35 3.89 2d1iB1 LEU 112 HB2 -0.61 0.06 0.08 -0.04 1.64 1.13 2d1iB1 LEU 112 HB3 -0.33 0.07 0.13 -0.04 1.64 1.46 2d1iB1 LEU 112 HG -0.40 -0.04 -0.23 -0.04 1.64 0.92 2d1iB1 LEU 112 HD13 -0.98 -0.01 -0.02 -0.04 0.93 -0.12 2d1iB1 LEU 112 HD23 -0.21 -0.01 -0.07 -0.04 0.89 0.56 2d1iB1 ASN 113 H -0.08 0.67 -0.22 -0.55 8.53 8.35 2d1iB1 ASN 113 HA -0.09 -0.07 0.38 -0.75 4.76 4.22 2d1iB1 ASN 113 HB2 -0.07 0.18 0.16 -0.04 2.88 3.10 2d1iB1 ASN 113 HB3 -0.11 0.10 0.13 -0.04 2.79 2.86 2d1iB1 ASN 113 HD21 -0.17 -0.06 -0.06 -0.04 7.03 6.71 2d1iB1 ASN 113 HD22 -0.18 0.05 -0.08 -0.04 7.74 7.49 2d1iB1 ALA 114 H 0.03 0.51 -0.60 -0.55 8.40 7.79 2d1iB1 ALA 114 HA -0.20 -0.10 0.48 -0.75 4.34 3.78 2d1iB1 ALA 114 HB3 0.06 0.03 0.12 -0.04 1.41 1.58 2d1iB1 PHE 115 H 0.02 0.57 -0.40 -0.55 8.34 7.98 2d1iB1 PHE 115 HA -0.17 0.12 0.59 -0.75 4.62 4.41 2d1iB1 PHE 115 HB2 -0.31 0.11 -0.02 -0.04 3.15 2.89 2d1iB1 PHE 115 HB3 -1.11 -0.08 0.02 -0.04 3.06 1.84 2d1iB1 PHE 115 HD2 -0.20 0.12 -0.07 -0.04 7.28 7.09 2d1iB1 PHE 115 HE2 -0.02 -0.04 -0.06 -0.04 7.38 7.22 2d1iB1 PHE 115 HZ -0.06 -0.03 -0.34 -0.04 7.32 6.85 2d1iB1 ILE 116 H -0.07 0.24 -0.06 -0.55 8.25 7.81 2d1iB1 ILE 116 HA 0.06 0.04 0.46 -0.75 4.18 3.99 2d1iB1 ILE 116 HB -0.08 0.09 0.09 -0.04 1.89 1.95 2d1iB1 ILE 116 HG12 -0.09 0.07 0.03 -0.04 1.49 1.46 2d1iB1 ILE 116 HG13 -0.04 0.00 -0.02 -0.04 1.21 1.11 2d1iB1 ILE 116 HG23 0.01 -0.03 -0.13 -0.04 0.93 0.74 2d1iB1 ILE 116 HD13 -0.08 -0.01 -0.08 -0.04 0.88 0.67 2d1iB1 ASP 117 H 0.07 0.17 0.12 -0.55 8.40 8.21 2d1iB1 ASP 117 HA -0.07 -0.01 0.47 -0.75 4.63 4.27 2d1iB1 ASP 117 HB2 0.14 0.03 0.24 -0.04 2.71 3.08 2d1iB1 ASP 117 HB3 -0.33 -0.04 0.10 -0.04 2.70 2.38 2d1iB1 ARG 118 H -0.17 0.67 0.11 -0.55 8.46 8.52 2d1iB1 ARG 118 HA -0.46 0.16 0.70 -0.75 4.34 3.98 2d1iB1 ARG 118 HB2 -0.16 0.06 -0.11 -0.04 1.90 1.66 2d1iB1 ARG 118 HB3 -0.19 -0.10 -0.03 -0.04 1.80 1.44 2d1iB1 ARG 118 HG2 -0.09 0.04 0.04 -0.04 1.67 1.62 2d1iB1 ARG 118 HG3 -0.05 0.02 -0.43 -0.04 1.67 1.16 2d1iB1 ARG 118 HD2 -0.04 0.03 -0.06 -0.04 3.22 3.11 2d1iB1 ARG 118 HD3 -0.07 0.03 -0.10 -0.04 3.22 3.04 2d1iB1 LYS 119 H -0.45 0.20 0.11 -0.55 8.42 7.72 2d1iB1 LYS 119 HA -0.25 0.01 0.29 -0.75 4.32 3.62 2d1iB1 LYS 119 HB2 -0.13 0.06 0.04 -0.04 1.87 1.80 2d1iB1 LYS 119 HB3 -0.18 0.03 0.06 -0.04 1.79 1.66 2d1iB1 LYS 119 HG2 -0.19 -0.11 0.08 -0.04 1.46 1.20 2d1iB1 LYS 119 HG3 -0.14 0.05 -0.13 -0.04 1.46 1.20 2d1iB1 LYS 119 HD2 -0.06 0.04 -0.02 -0.04 1.69 1.61 2d1iB1 LYS 119 HD3 -0.07 0.03 -0.00 -0.04 1.68 1.60 2d1iB1 LYS 119 HE2 -0.08 -0.03 -0.01 -0.04 2.99 2.83 2d1iB1 LYS 119 HE3 -0.06 0.01 -0.03 -0.04 2.99 2.87 2d1iB1 ASP 120 H -0.22 -0.01 -0.37 -0.55 8.40 7.25 2d1iB1 ASP 120 HA -0.22 0.21 0.67 -0.75 4.63 4.53 2d1iB1 ASP 120 HB2 -0.20 0.04 0.11 -0.04 2.71 2.62 2d1iB1 ASP 120 HB3 -0.16 -0.03 0.02 -0.04 2.70 2.49 2d1iB1 SER 121 H -0.25 0.33 -0.28 -0.55 8.46 7.72 2d1iB1 SER 121 HA -0.38 0.11 0.74 -0.75 4.49 4.20 2d1iB1 SER 121 HB2 -0.21 0.06 0.13 -0.04 3.95 3.89 2d1iB1 SER 121 HB3 -0.24 0.04 -0.21 -0.04 3.93 3.48 2d1iB1 TYR 122 H -0.56 0.13 0.15 -0.55 8.29 7.46 2d1iB1 TYR 122 HA -0.41 0.06 0.29 -0.75 4.56 3.75 2d1iB1 TYR 122 HB2 -0.98 0.00 0.13 -0.04 3.06 2.17 2d1iB1 TYR 122 HB3 -1.25 0.06 -0.05 -0.04 2.98 1.70 2d1iB1 TYR 122 HD2 -0.16 0.03 0.02 -0.04 7.15 7.00 2d1iB1 TYR 122 HE2 0.05 0.00 -0.01 -0.04 6.85 6.85 2d1iB1 TYR 123 H -0.42 0.57 -0.11 -0.55 8.29 7.78 2d1iB1 TYR 123 HA -0.16 0.16 0.85 -0.75 4.56 4.66 2d1iB1 TYR 123 HB2 -0.91 0.07 0.01 -0.04 3.06 2.18 2d1iB1 TYR 123 HB3 -0.19 -0.07 0.06 -0.04 2.98 2.75 2d1iB1 TYR 123 HD2 -0.61 0.04 -0.14 -0.04 7.15 6.41 2d1iB1 TYR 123 HE2 -0.02 -0.00 -0.17 -0.04 6.85 6.61 2d1iB1 SER 124 H -0.18 0.35 -0.28 -0.55 8.46 7.80 2d1iB1 SER 124 HA -0.11 0.21 0.40 -0.75 4.49 4.24 2d1iB1 SER 124 HB2 -0.02 -0.27 0.09 -0.04 3.95 3.70 2d1iB1 SER 124 HB3 -0.15 0.23 0.18 -0.04 3.93 4.15 2d1iB1 ILE 125 H -0.14 0.23 0.04 -0.55 8.25 7.83 2d1iB1 ILE 125 HA -0.12 0.09 0.42 -0.75 4.18 3.82 2d1iB1 ILE 125 HB -0.26 0.10 0.05 -0.04 1.89 1.74 2d1iB1 ILE 125 HG12 -0.35 -0.04 -0.10 -0.04 1.49 0.95 2d1iB1 ILE 125 HG13 -0.09 -0.03 -0.10 -0.04 1.21 0.95 2d1iB1 ILE 125 HG23 -0.79 0.00 -0.11 -0.04 0.93 -0.01 2d1iB1 ILE 125 HD13 -0.28 0.01 -0.02 -0.04 0.88 0.54 2d1iB1 HIS 126 H 0.10 0.11 -0.38 -0.55 8.41 7.69 2d1iB1 HIS 126 HA -0.04 0.02 0.33 -0.75 4.63 4.19 2d1iB1 HIS 126 HB2 -0.12 0.04 -0.13 -0.04 3.26 3.00 2d1iB1 HIS 126 HB3 -0.07 0.08 -0.10 -0.04 3.20 3.06 2d1iB1 HIS 126 HD2 0.01 0.08 -0.16 -0.04 6.97 6.85 2d1iB1 HIS 126 HE1 -0.40 0.12 -0.32 -0.04 7.75 7.10 2d1iB1 GLN 127 H -0.01 0.17 -0.27 -0.55 8.47 7.81 2d1iB1 GLN 127 HA -0.04 0.02 0.36 -0.75 4.36 3.95 2d1iB1 GLN 127 HB2 -0.10 0.05 -0.02 -0.04 2.15 2.04 2d1iB1 GLN 127 HB3 -0.10 0.07 -0.00 -0.04 2.02 1.94 2d1iB1 GLN 127 HG2 -0.14 -0.11 0.03 -0.04 2.40 2.15 2d1iB1 GLN 127 HG3 -0.20 0.19 0.00 -0.04 2.39 2.34 2d1iB1 GLN 127 HE21 -0.16 -0.11 0.00 -0.04 6.97 6.66 2d1iB1 GLN 127 HE22 -0.17 0.49 0.15 -0.04 7.69 8.13 2d1iB1 ILE 128 H -0.03 0.56 -0.25 -0.55 8.25 7.98 2d1iB1 ILE 128 HA 0.01 0.08 0.38 -0.75 4.18 3.90 2d1iB1 ILE 128 HB -0.05 -0.01 0.04 -0.04 1.89 1.82 2d1iB1 ILE 128 HG12 -0.02 -0.03 -0.10 -0.04 1.49 1.30 2d1iB1 ILE 128 HG13 -0.02 0.15 -0.17 -0.04 1.21 1.13 2d1iB1 ILE 128 HG23 -0.07 -0.03 -0.18 -0.04 0.93 0.61 2d1iB1 ILE 128 HD13 -0.05 -0.02 -0.15 -0.04 0.88 0.62 2d1iB1 ALA 129 H 0.02 0.61 -0.18 -0.55 8.40 8.31 2d1iB1 ALA 129 HA 0.11 0.00 0.32 -0.75 4.34 4.02 2d1iB1 ALA 129 HB3 0.11 -0.01 0.07 -0.04 1.41 1.54 2d1iB1 GLN 130 H 0.02 0.58 -0.12 -0.55 8.47 8.41 2d1iB1 GLN 130 HA 0.01 -0.04 0.46 -0.75 4.36 4.04 2d1iB1 GLN 130 HB2 -0.01 0.12 0.13 -0.04 2.15 2.36 2d1iB1 GLN 130 HB3 -0.01 -0.03 -0.02 -0.04 2.02 1.92 2d1iB1 GLN 130 HG2 0.01 -0.11 0.01 -0.04 2.40 2.27 2d1iB1 GLN 130 HG3 0.02 0.03 -0.05 -0.04 2.39 2.35 2d1iB1 GLN 130 HE21 0.00 -0.01 -0.01 -0.04 6.97 6.90 2d1iB1 GLN 130 HE22 0.02 0.06 -0.05 -0.04 7.69 7.68 2d1iB1 MET 131 H 0.02 0.67 -0.14 -0.55 8.47 8.47 2d1iB1 MET 131 HA 0.01 -0.01 0.43 -0.75 4.52 4.20 2d1iB1 MET 131 HB2 0.01 0.07 0.12 -0.04 2.15 2.30 2d1iB1 MET 131 HB3 0.03 0.06 0.12 -0.04 2.03 2.19 2d1iB1 MET 131 HG2 0.02 0.07 0.01 -0.04 2.63 2.70 2d1iB1 MET 131 HG3 0.02 -0.06 -0.09 -0.04 2.56 2.38 2d1iB1 MET 131 HE3 0.13 0.01 -0.12 -0.04 2.10 2.08 2d1iB1 GLY 132 H 0.10 0.47 -0.39 -0.55 8.43 8.07 2d1iB1 GLY 132 HA2 0.00 -0.01 0.30 -0.51 4.01 3.79 2d1iB1 GLY 132 HA3 0.20 0.06 0.21 -0.51 4.01 3.97 2d1iB1 VAL 133 H 0.02 0.37 -0.33 -0.55 8.24 7.75 2d1iB1 VAL 133 HA -0.03 0.18 0.44 -0.75 4.13 3.98 2d1iB1 VAL 133 HB -0.01 0.18 0.16 -0.04 2.12 2.41 2d1iB1 VAL 133 HG13 -0.02 -0.03 -0.10 -0.04 0.97 0.78 2d1iB1 VAL 133 HG23 -0.01 0.01 0.13 -0.04 0.95 1.04 2d1iB1 GLY 134 H -0.01 0.35 -0.13 -0.55 8.43 8.09 2d1iB1 GLY 134 HA2 -0.02 -0.01 0.37 -0.51 4.01 3.84 2d1iB1 GLY 134 HA3 -0.01 0.07 0.31 -0.51 4.01 3.87 2d1iB1 GLU 135 H -0.05 0.26 -1.07 -0.55 8.60 7.20 2d1iB1 GLU 135 HA -0.06 0.12 0.71 -0.75 4.29 4.30 2d1iB1 GLU 135 HB2 -0.07 0.03 -0.01 -0.04 2.09 2.00 2d1iB1 GLU 135 HB3 -0.17 0.05 0.05 -0.04 1.99 1.89 2d1iB1 GLU 135 HG2 -0.12 -0.04 0.02 -0.04 2.34 2.17 2d1iB1 GLU 135 HG3 -0.11 -0.06 0.11 -0.04 2.34 2.24 2d1iB1 GLY 136 H -0.06 0.61 -0.09 -0.55 8.43 8.34 2d1iB1 GLY 136 HA2 -0.05 -0.01 0.27 -0.51 4.01 3.71 2d1iB1 GLY 136 HA3 -0.06 0.09 0.68 -0.51 4.01 4.21 2d1iB1 LYS 137 H -0.11 0.49 0.05 -0.55 8.42 8.30 2d1iB1 LYS 137 HA -0.08 0.08 0.81 -0.75 4.32 4.38 2d1iB1 LYS 137 HB2 -0.38 0.05 -0.12 -0.04 1.87 1.37 2d1iB1 LYS 137 HB3 -0.20 0.01 -0.21 -0.04 1.79 1.35 2d1iB1 LYS 137 HG2 -0.28 0.05 -0.37 -0.04 1.46 0.83 2d1iB1 LYS 137 HG3 -0.75 -0.08 -0.15 -0.04 1.46 0.44 2d1iB1 LYS 137 HD2 -0.12 0.05 -0.16 -0.04 1.69 1.41 2d1iB1 LYS 137 HD3 -0.09 0.05 -0.11 -0.04 1.68 1.48 2d1iB1 LYS 137 HE2 -0.18 -0.08 0.04 -0.04 2.99 2.74 2d1iB1 LYS 137 HE3 -0.03 -0.04 0.00 -0.04 2.99 2.89 2d1iB1 SER 138 H -0.02 0.12 0.09 -0.55 8.46 8.11 2d1iB1 SER 138 HA -0.04 0.08 0.49 -0.75 4.49 4.26 2d1iB1 SER 138 HB2 -0.04 -0.05 -0.03 -0.04 3.95 3.78 2d1iB1 SER 138 HB3 -0.07 0.06 -0.00 -0.04 3.93 3.88 2d1iB1 ILE 139 H -0.08 0.13 0.12 -0.55 8.25 7.87 2d1iB1 ILE 139 HA -0.20 0.06 0.49 -0.75 4.18 3.77 2d1iB1 ILE 139 HB -0.20 -0.03 0.17 -0.04 1.89 1.79 2d1iB1 ILE 139 HG12 -0.05 0.08 -0.16 -0.04 1.49 1.31 2d1iB1 ILE 139 HG13 -0.06 0.02 0.08 -0.04 1.21 1.20 2d1iB1 ILE 139 HG23 -0.42 -0.02 -0.06 -0.04 0.93 0.39 2d1iB1 ILE 139 HD13 -0.04 -0.01 -0.04 -0.04 0.88 0.74 2d1iB1 GLY 140 H -0.37 0.18 0.19 -0.55 8.43 7.89 2d1iB1 GLY 140 HA2 -0.88 -0.06 0.31 -0.51 4.01 2.87 2d1iB1 GLY 140 HA3 -0.44 0.16 0.78 -0.51 4.01 4.00 2d1iB1 GLN 141 H 0.02 0.68 0.00 -0.55 8.47 8.63 2d1iB1 GLN 141 HA 0.14 0.08 0.57 -0.75 4.36 4.40 2d1iB1 GLN 141 HB2 0.08 0.06 0.06 -0.04 2.15 2.30 2d1iB1 GLN 141 HB3 0.11 0.03 0.07 -0.04 2.02 2.19 2d1iB1 GLN 141 HG2 0.05 0.02 0.03 -0.04 2.40 2.45 2d1iB1 GLN 141 HG3 0.00 -0.01 -0.06 -0.04 2.39 2.28 2d1iB1 GLN 141 HE21 -0.01 0.21 0.16 -0.04 6.97 7.29 2d1iB1 GLN 141 HE22 0.01 0.08 0.08 -0.04 7.69 7.82 2d1iB1 TRP 142 H 0.35 0.10 0.14 -0.55 7.97 8.01 2d1iB1 TRP 142 HA 0.22 0.08 0.50 -0.75 4.62 4.66 2d1iB1 TRP 142 HB2 0.11 0.03 0.07 -0.04 3.23 3.40 2d1iB1 TRP 142 HB3 0.09 -0.01 0.12 -0.04 3.23 3.38 2d1iB1 TRP 142 HD1 0.06 -0.02 -0.21 -0.04 7.22 7.01 2d1iB1 TRP 142 HE1 0.06 -0.04 -0.21 -0.04 10.20 9.97 2d1iB1 TRP 142 HE3 0.14 0.04 0.00 -0.04 7.59 7.73 2d1iB1 TRP 142 HZ2 0.06 0.08 -0.55 -0.04 7.44 6.99 2d1iB1 TRP 142 HZ3 0.10 -0.16 0.01 -0.04 7.13 7.03 2d1iB1 TRP 142 HH2 0.05 -0.01 -0.29 -0.04 7.19 6.91 2d1iB1 TYR 143 H -0.45 0.13 0.15 -0.55 8.29 7.57 2d1iB1 TYR 143 HA -0.36 0.16 0.85 -0.75 4.56 4.45 2d1iB1 TYR 143 HB2 -0.46 -0.12 0.04 -0.04 3.06 2.48 2d1iB1 TYR 143 HB3 -0.32 0.06 -0.10 -0.04 2.98 2.59 2d1iB1 TYR 143 HD2 -0.11 -0.02 -0.33 -0.04 7.15 6.65 2d1iB1 TYR 143 HE2 -0.02 0.07 -0.17 -0.04 6.85 6.68 2d1iB1 GLY 144 H -0.24 0.13 0.06 -0.55 8.43 7.83 2d1iB1 GLY 144 HA2 -0.09 0.25 0.65 -0.51 4.01 4.31 2d1iB1 GLY 144 HA3 0.02 0.03 0.31 -0.51 4.01 3.85 2d1iB1 PRO 145 HA -0.02 0.09 0.31 -0.51 4.44 4.31 2d1iB1 PRO 145 HB2 0.03 0.06 -0.24 -0.04 2.28 2.09 2d1iB1 PRO 145 HB3 0.05 0.06 -0.11 -0.04 2.02 1.97 2d1iB1 PRO 145 HG2 0.10 0.10 -0.33 -0.04 2.03 1.86 2d1iB1 PRO 145 HG3 0.10 0.08 -0.12 -0.04 2.03 2.05 2d1iB1 PRO 145 HD2 0.09 0.06 0.09 -0.04 3.68 3.88 2d1iB1 PRO 145 HD3 0.15 0.24 0.13 -0.04 3.65 4.12 2d1iB1 ASN 146 H -0.00 0.13 -0.24 -0.55 8.53 7.87 2d1iB1 ASN 146 HA -0.02 0.13 0.37 -0.75 4.76 4.48 2d1iB1 ASN 146 HB2 -0.01 0.03 0.02 -0.04 2.88 2.88 2d1iB1 ASN 146 HB3 -0.02 -0.03 0.00 -0.04 2.79 2.71 2d1iB1 ASN 146 HD21 -0.04 0.06 -0.08 -0.04 7.03 6.94 2d1iB1 ASN 146 HD22 -0.03 -0.01 -0.12 -0.04 7.74 7.54 2d1iB1 THR 147 H -0.07 0.07 -0.25 -0.55 8.28 7.48 2d1iB1 THR 147 HA -0.10 0.13 0.42 -0.75 4.39 4.09 2d1iB1 THR 147 HB -0.21 -0.00 0.06 -0.04 4.32 4.12 2d1iB1 THR 147 HG23 -0.42 0.03 -0.08 -0.04 1.22 0.71 2d1iB1 VAL 148 H -0.01 0.37 -0.29 -0.55 8.24 7.77 2d1iB1 VAL 148 HA 0.11 0.04 0.29 -0.75 4.13 3.82 2d1iB1 VAL 148 HB 0.01 -0.04 -0.10 -0.04 2.12 1.95 2d1iB1 VAL 148 HG13 -0.04 0.02 -0.04 -0.04 0.97 0.87 2d1iB1 VAL 148 HG23 -0.06 0.01 -0.04 -0.04 0.95 0.82 2d1iB1 ALA 149 H -0.03 0.47 -0.27 -0.55 8.40 8.02 2d1iB1 ALA 149 HA -0.05 0.02 0.31 -0.75 4.34 3.88 2d1iB1 ALA 149 HB3 -0.03 0.02 0.01 -0.04 1.41 1.37 2d1iB1 GLN 150 H -0.04 0.59 -0.14 -0.55 8.47 8.32 2d1iB1 GLN 150 HA -0.05 0.01 0.43 -0.75 4.36 3.99 2d1iB1 GLN 150 HB2 -0.05 0.09 0.12 -0.04 2.15 2.26 2d1iB1 GLN 150 HB3 -0.05 -0.03 0.02 -0.04 2.02 1.93 2d1iB1 GLN 150 HG2 -0.05 0.19 0.09 -0.04 2.40 2.58 2d1iB1 GLN 150 HG3 -0.05 -0.05 -0.01 -0.04 2.39 2.24 2d1iB1 GLN 150 HE21 -0.07 0.02 0.03 -0.04 6.97 6.91 2d1iB1 GLN 150 HE22 -0.05 -0.05 -0.02 -0.04 7.69 7.53 2d1iB1 VAL 151 H -0.03 0.51 -0.25 -0.55 8.24 7.93 2d1iB1 VAL 151 HA -0.01 0.04 0.45 -0.75 4.13 3.85 2d1iB1 VAL 151 HB 0.03 0.08 0.11 -0.04 2.12 2.31 2d1iB1 VAL 151 HG13 0.02 -0.01 -0.14 -0.04 0.97 0.80 2d1iB1 VAL 151 HG23 0.07 0.03 -0.12 -0.04 0.95 0.90 2d1iB1 LEU 152 H -0.11 0.55 -0.11 -0.55 8.37 8.15 2d1iB1 LEU 152 HA -0.25 0.01 0.32 -0.75 4.35 3.67 2d1iB1 LEU 152 HB2 -0.28 0.10 0.08 -0.04 1.64 1.51 2d1iB1 LEU 152 HB3 -1.11 -0.03 -0.05 -0.04 1.64 0.41 2d1iB1 LEU 152 HG -0.18 0.09 -0.00 -0.04 1.64 1.51 2d1iB1 LEU 152 HD13 -0.12 -0.04 -0.11 -0.04 0.93 0.63 2d1iB1 LEU 152 HD23 -0.45 -0.02 -0.12 -0.04 0.89 0.26 2d1iB1 LYS 153 H -0.10 0.49 -0.24 -0.55 8.42 8.01 2d1iB1 LYS 153 HA -0.02 0.00 0.46 -0.75 4.32 4.01 2d1iB1 LYS 153 HB2 -0.04 -0.02 0.05 -0.04 1.87 1.82 2d1iB1 LYS 153 HB3 -0.05 0.14 0.15 -0.04 1.79 1.99 2d1iB1 LYS 153 HG2 -0.04 -0.01 -0.17 -0.04 1.46 1.20 2d1iB1 LYS 153 HG3 -0.02 -0.03 0.07 -0.04 1.46 1.43 2d1iB1 LYS 153 HD2 -0.05 0.13 0.04 -0.04 1.69 1.77 2d1iB1 LYS 153 HD3 -0.06 -0.06 0.04 -0.04 1.68 1.55 2d1iB1 LYS 153 HE2 -0.06 -0.09 0.08 -0.04 2.99 2.88 2d1iB1 LYS 153 HE3 -0.05 -0.03 0.02 -0.04 2.99 2.89 2d1iB1 LYS 154 H -0.03 0.44 -0.12 -0.55 8.42 8.15 2d1iB1 LYS 154 HA -0.01 0.02 0.43 -0.75 4.32 4.00 2d1iB1 LYS 154 HB2 0.02 0.10 0.13 -0.04 1.87 2.08 2d1iB1 LYS 154 HB3 0.05 -0.06 0.06 -0.04 1.79 1.79 2d1iB1 LYS 154 HG2 -0.02 -0.06 0.05 -0.04 1.46 1.39 2d1iB1 LYS 154 HG3 -0.02 0.16 0.11 -0.04 1.46 1.67 2d1iB1 LYS 154 HD2 -0.00 0.02 -0.03 -0.04 1.69 1.63 2d1iB1 LYS 154 HD3 0.01 -0.05 0.01 -0.04 1.68 1.60 2d1iB1 LYS 154 HE2 -0.03 0.01 -0.03 -0.04 2.99 2.91 2d1iB1 LYS 154 HE3 -0.02 0.01 -0.05 -0.04 2.99 2.88 2d1iB1 LEU 155 H 0.01 0.47 -0.26 -0.55 8.37 8.05 2d1iB1 LEU 155 HA 0.19 0.02 0.46 -0.75 4.35 4.26 2d1iB1 LEU 155 HB2 0.08 0.05 0.08 -0.04 1.64 1.81 2d1iB1 LEU 155 HB3 0.03 0.07 -0.03 -0.04 1.64 1.68 2d1iB1 LEU 155 HG 0.02 0.14 -0.04 -0.04 1.64 1.72 2d1iB1 LEU 155 HD13 0.02 -0.01 -0.14 -0.04 0.93 0.75 2d1iB1 LEU 155 HD23 -0.02 0.03 -0.05 -0.04 0.89 0.81 2d1iB1 ALA 156 H 0.07 0.53 -0.17 -0.55 8.40 8.28 2d1iB1 ALA 156 HA 0.24 -0.03 0.41 -0.75 4.34 4.20 2d1iB1 ALA 156 HB3 0.21 0.02 0.05 -0.04 1.41 1.65 2d1iB1 VAL 157 H -0.00 0.31 -0.44 -0.55 8.24 7.55 2d1iB1 VAL 157 HA -0.11 0.08 0.40 -0.75 4.13 3.74 2d1iB1 VAL 157 HB -0.32 0.14 0.10 -0.04 2.12 2.00 2d1iB1 VAL 157 HG13 -0.34 -0.03 -0.08 -0.04 0.97 0.49 2d1iB1 VAL 157 HG23 -0.10 0.03 0.08 -0.04 0.95 0.92 2d1iB1 PHE 158 H 0.09 0.34 -0.24 -0.55 8.34 7.98 2d1iB1 PHE 158 HA -0.05 0.04 0.47 -0.75 4.62 4.32 2d1iB1 PHE 158 HB2 -0.08 0.17 0.11 -0.04 3.15 3.31 2d1iB1 PHE 158 HB3 0.08 -0.09 0.10 -0.04 3.06 3.12 2d1iB1 PHE 158 HD2 -0.02 0.09 0.10 -0.04 7.28 7.41 2d1iB1 PHE 158 HE2 -0.02 -0.01 0.01 -0.04 7.38 7.32 2d1iB1 PHE 158 HZ -0.02 -0.05 0.00 -0.04 7.32 7.22 2d1iB1 ASP 159 H -0.20 0.45 -0.52 -0.55 8.40 7.58 2d1iB1 ASP 159 HA -1.01 0.00 0.48 -0.75 4.63 3.35 2d1iB1 ASP 159 HB2 -0.86 0.03 0.08 -0.04 2.71 1.93 2d1iB1 ASP 159 HB3 -0.10 0.19 0.26 -0.04 2.70 3.01 2d1iB1 THR 160 H -0.01 0.38 0.26 -0.55 8.28 8.37 2d1iB1 THR 160 HA 0.01 0.17 0.49 -0.75 4.39 4.31 2d1iB1 THR 160 HB 0.03 0.07 0.08 -0.04 4.32 4.45 2d1iB1 THR 160 HG23 0.12 0.02 0.07 -0.04 1.22 1.39 2d1iB1 TRP 161 H 0.28 0.01 -0.17 -0.55 7.97 7.55 2d1iB1 TRP 161 HA 0.07 0.11 0.53 -0.75 4.62 4.58 2d1iB1 TRP 161 HB2 0.08 -0.02 0.08 -0.04 3.23 3.33 2d1iB1 TRP 161 HB3 0.10 -0.06 0.08 -0.04 3.23 3.31 2d1iB1 TRP 161 HD1 0.07 0.02 0.04 -0.04 7.22 7.31 2d1iB1 TRP 161 HE1 0.02 -0.03 -0.03 -0.04 10.20 10.13 2d1iB1 TRP 161 HE3 0.04 -0.02 -0.07 -0.04 7.59 7.50 2d1iB1 TRP 161 HZ2 -0.32 -0.07 -0.00 -0.04 7.44 7.00 2d1iB1 TRP 161 HZ3 -0.14 0.05 -0.33 -0.04 7.13 6.66 2d1iB1 TRP 161 HH2 -0.40 0.13 -0.00 -0.04 7.19 6.87 2d1iB1 SER 162 H 0.10 0.02 -0.13 -0.55 8.46 7.90 2d1iB1 SER 162 HA -0.37 0.10 0.37 -0.75 4.49 3.84 2d1iB1 SER 162 HB2 0.01 0.03 0.03 -0.04 3.95 3.97 2d1iB1 SER 162 HB3 -0.16 0.02 -0.04 -0.04 3.93 3.72 2d1iB1 SER 163 H -0.02 0.31 -0.13 -0.55 8.46 8.08 2d1iB1 SER 163 HA -0.03 0.09 0.30 -0.75 4.49 4.09 2d1iB1 SER 163 HB2 -0.03 0.08 -0.25 -0.04 3.95 3.70 2d1iB1 SER 163 HB3 -0.04 -0.05 0.18 -0.04 3.93 3.97 2d1iB1 LEU 164 H -0.01 0.04 -0.09 -0.55 8.37 7.76 2d1iB1 LEU 164 HA -0.05 0.25 0.50 -0.75 4.35 4.30 2d1iB1 LEU 164 HB2 0.07 -0.07 -0.12 -0.04 1.64 1.48 2d1iB1 LEU 164 HB3 0.01 0.03 -0.13 -0.04 1.64 1.51 2d1iB1 LEU 164 HG -0.05 -0.11 -0.22 -0.04 1.64 1.22 2d1iB1 LEU 164 HD13 -0.18 -0.02 -0.13 -0.04 0.93 0.56 2d1iB1 LEU 164 HD23 -0.06 0.03 -0.19 -0.04 0.89 0.63 2d1iB1 ALA 165 H -0.09 0.71 0.16 -0.55 8.40 8.62 2d1iB1 ALA 165 HA -0.08 0.15 0.81 -0.75 4.34 4.46 2d1iB1 ALA 165 HB3 -0.23 0.01 -0.07 -0.04 1.41 1.07 2d1iB1 VAL 166 H -0.01 0.23 0.07 -0.55 8.24 7.98 2d1iB1 VAL 166 HA 0.05 0.31 1.14 -0.75 4.13 4.87 2d1iB1 VAL 166 HB 0.03 -0.04 0.13 -0.04 2.12 2.21 2d1iB1 VAL 166 HG13 0.07 -0.01 -0.19 -0.04 0.97 0.81 2d1iB1 VAL 166 HG23 0.23 0.02 -0.22 -0.04 0.95 0.93 2d1iB1 HIS 167 H 0.06 0.59 0.24 -0.55 8.41 8.75 2d1iB1 HIS 167 HA -0.06 0.17 0.98 -0.75 4.63 4.98 2d1iB1 HIS 167 HB2 -0.12 0.04 -0.10 -0.04 3.26 3.04 2d1iB1 HIS 167 HB3 -0.09 -0.05 0.09 -0.04 3.20 3.10 2d1iB1 HIS 167 HD2 -0.03 -0.04 -0.21 -0.04 6.97 6.64 2d1iB1 HIS 167 HE1 -0.03 -0.03 -0.05 -0.04 7.75 7.60 2d1iB1 ILE 168 H -0.34 0.22 0.11 -0.55 8.25 7.69 2d1iB1 ILE 168 HA -0.11 0.35 1.05 -0.75 4.18 4.72 2d1iB1 ILE 168 HB -0.14 -0.02 0.15 -0.04 1.89 1.83 2d1iB1 ILE 168 HG12 -0.05 -0.02 -0.19 -0.04 1.49 1.19 2d1iB1 ILE 168 HG13 -0.08 -0.06 -0.36 -0.04 1.21 0.67 2d1iB1 ILE 168 HG23 -0.07 -0.01 -0.17 -0.04 0.93 0.64 2d1iB1 ILE 168 HD13 -0.07 0.04 -0.19 -0.04 0.88 0.62 2d1iB1 ALA 169 H -0.06 0.63 0.25 -0.55 8.40 8.68 2d1iB1 ALA 169 HA -0.06 0.01 0.52 -0.75 4.34 4.07 2d1iB1 ALA 169 HB3 0.12 0.04 0.03 -0.04 1.41 1.56 2d1iB1 MET 170 H -0.04 0.17 0.29 -0.55 8.47 8.34 2d1iB1 MET 170 HA 0.00 0.17 0.69 -0.75 4.52 4.62 2d1iB1 MET 170 HB2 -0.01 -0.04 0.09 -0.04 2.15 2.14 2d1iB1 MET 170 HB3 -0.00 -0.14 0.07 -0.04 2.03 1.93 2d1iB1 MET 170 HG2 -0.06 0.15 -0.06 -0.04 2.63 2.62 2d1iB1 MET 170 HG3 -0.03 0.13 -0.17 -0.04 2.56 2.44 2d1iB1 MET 170 HE3 -0.00 -0.01 -0.24 -0.04 2.10 1.80 2d1iB1 ASP 171 H 0.03 0.63 0.31 -0.55 8.40 8.83 2d1iB1 ASP 171 HA 0.04 0.06 0.30 -0.75 4.63 4.27 2d1iB1 ASP 171 HB2 0.03 -0.17 -0.10 -0.04 2.71 2.43 2d1iB1 ASP 171 HB3 0.04 0.12 0.02 -0.04 2.70 2.85 2d1iB1 ASN 172 H 0.06 0.14 -0.26 -0.55 8.53 7.93 2d1iB1 ASN 172 HA 0.14 0.11 0.27 -0.75 4.76 4.53 2d1iB1 ASN 172 HB2 0.10 0.06 -0.02 -0.04 2.88 2.97 2d1iB1 ASN 172 HB3 0.15 0.10 0.31 -0.04 2.79 3.32 2d1iB1 ASN 172 HD21 0.06 -0.10 0.19 -0.04 7.03 7.14 2d1iB1 ASN 172 HD22 0.11 0.50 0.24 -0.04 7.74 8.54 2d1iB1 THR 173 H 0.10 0.47 -0.45 -0.55 8.28 7.86 2d1iB1 THR 173 HA 0.16 0.24 1.01 -0.75 4.39 5.05 2d1iB1 THR 173 HB 0.08 -0.06 -0.03 -0.04 4.32 4.27 2d1iB1 THR 173 HG23 0.08 -0.04 -0.23 -0.04 1.22 1.00 2d1iB1 VAL 174 H 0.22 0.71 0.24 -0.55 8.24 8.86 2d1iB1 VAL 174 HA 0.19 0.13 0.83 -0.75 4.13 4.53 2d1iB1 VAL 174 HB 0.35 -0.04 0.07 -0.04 2.12 2.47 2d1iB1 VAL 174 HG13 0.31 -0.01 -0.21 -0.04 0.97 1.02 2d1iB1 VAL 174 HG23 0.21 0.02 -0.20 -0.04 0.95 0.94 2d1iB1 VAL 175 H 0.11 0.22 0.01 -0.55 8.24 8.03 2d1iB1 VAL 175 HA 0.10 0.30 0.67 -0.75 4.13 4.44 2d1iB1 VAL 175 HB 0.05 -0.01 0.13 -0.04 2.12 2.25 2d1iB1 VAL 175 HG13 0.04 -0.06 -0.20 -0.04 0.97 0.71 2d1iB1 VAL 175 HG23 0.07 0.04 -0.21 -0.04 0.95 0.81 2d1iB1 MET 176 H 0.12 0.68 0.34 -0.55 8.47 9.06 2d1iB1 MET 176 HA 0.32 0.03 0.24 -0.75 4.52 4.35 2d1iB1 MET 176 HB2 0.13 0.01 0.19 -0.04 2.15 2.45 2d1iB1 MET 176 HB3 0.27 -0.01 0.05 -0.04 2.03 2.29 2d1iB1 MET 176 HG2 0.36 -0.00 -0.04 -0.04 2.63 2.91 2d1iB1 MET 176 HG3 0.18 0.08 0.00 -0.04 2.56 2.79 2d1iB1 MET 176 HE3 0.03 -0.01 -0.23 -0.04 2.10 1.85 2d1iB1 GLU 177 H 0.07 0.60 0.08 -0.55 8.60 8.80 2d1iB1 GLU 177 HA 0.05 0.04 0.42 -0.75 4.29 4.06 2d1iB1 GLU 177 HB2 0.04 0.05 0.13 -0.04 2.09 2.27 2d1iB1 GLU 177 HB3 0.02 -0.07 0.15 -0.04 1.99 2.05 2d1iB1 GLU 177 HG2 0.01 0.01 -0.18 -0.04 2.34 2.14 2d1iB1 GLU 177 HG3 0.02 -0.00 0.05 -0.04 2.34 2.37 2d1iB1 GLU 178 H -0.00 0.11 -0.24 -0.55 8.60 7.92 2d1iB1 GLU 178 HA -0.05 0.06 0.45 -0.75 4.29 4.01 2d1iB1 GLU 178 HB2 -0.07 0.14 0.14 -0.04 2.09 2.26 2d1iB1 GLU 178 HB3 -0.02 0.05 0.02 -0.04 1.99 1.99 2d1iB1 GLU 178 HG2 0.02 0.05 0.04 -0.04 2.34 2.41 2d1iB1 GLU 178 HG3 0.02 -0.11 0.04 -0.04 2.34 2.24 2d1iB1 ILE 179 H -0.15 0.36 -0.21 -0.55 8.25 7.69 2d1iB1 ILE 179 HA -0.43 0.07 0.36 -0.75 4.18 3.43 2d1iB1 ILE 179 HB -0.25 0.12 0.12 -0.04 1.89 1.85 2d1iB1 ILE 179 HG12 -0.17 0.09 -0.14 -0.04 1.49 1.22 2d1iB1 ILE 179 HG13 -0.22 -0.02 -0.11 -0.04 1.21 0.81 2d1iB1 ILE 179 HG23 -1.06 -0.00 -0.16 -0.04 0.93 -0.34 2d1iB1 ILE 179 HD13 -0.65 -0.00 -0.11 -0.04 0.88 0.07 2d1iB1 ARG 180 H -0.04 0.52 -0.02 -0.55 8.46 8.36 2d1iB1 ARG 180 HA -0.11 0.00 0.52 -0.75 4.34 4.00 2d1iB1 ARG 180 HB2 0.05 0.08 0.19 -0.04 1.90 2.18 2d1iB1 ARG 180 HB3 0.09 -0.02 0.04 -0.04 1.80 1.88 2d1iB1 ARG 180 HG2 0.41 -0.04 0.02 -0.04 1.67 2.02 2d1iB1 ARG 180 HG3 0.22 0.15 0.05 -0.04 1.67 2.05 2d1iB1 ARG 180 HD2 0.18 -0.00 0.00 -0.04 3.22 3.36 2d1iB1 ARG 180 HD3 0.19 -0.05 -0.03 -0.04 3.22 3.29 2d1iB1 ARG 181 H -0.08 0.59 -0.12 -0.55 8.46 8.30 2d1iB1 ARG 181 HA -0.07 -0.01 0.38 -0.75 4.34 3.88 2d1iB1 ARG 181 HB2 -0.04 -0.07 0.11 -0.04 1.90 1.86 2d1iB1 ARG 181 HB3 -0.07 0.10 0.18 -0.04 1.80 1.97 2d1iB1 ARG 181 HG2 -0.05 0.03 -0.12 -0.04 1.67 1.48 2d1iB1 ARG 181 HG3 -0.05 0.02 0.04 -0.04 1.67 1.64 2d1iB1 ARG 181 HD2 -0.03 -0.01 -0.01 -0.04 3.22 3.13 2d1iB1 ARG 181 HD3 -0.02 -0.04 -0.00 -0.04 3.22 3.11 2d1iB1 LEU 182 H -0.22 0.28 -0.38 -0.55 8.37 7.50 2d1iB1 LEU 182 HA -0.15 0.05 0.41 -0.75 4.35 3.90 2d1iB1 LEU 182 HB2 -0.14 -0.00 0.08 -0.04 1.64 1.54 2d1iB1 LEU 182 HB3 -0.29 0.04 0.09 -0.04 1.64 1.44 2d1iB1 LEU 182 HG -0.18 0.04 -0.09 -0.04 1.64 1.37 2d1iB1 LEU 182 HD13 -0.06 -0.01 0.01 -0.04 0.93 0.83 2d1iB1 LEU 182 HD23 -0.07 -0.03 -0.27 -0.04 0.89 0.48 2d1iB1 CYS 183 H -0.53 0.32 -0.08 -0.55 8.50 7.66 2d1iB1 CYS 183 HA -0.60 0.16 0.51 -0.75 4.58 3.89 2d1iB1 CYS 183 HB2 -2.16 -0.04 0.09 -0.04 2.97 0.82 2d1iB1 CYS 183 HB3 -2.67 -0.10 0.02 -0.04 2.97 0.17 2d1iB1 ARG 184 H -0.34 0.53 0.09 -0.55 8.46 8.19 2d1iB1 ARG 184 HA -0.02 0.15 0.72 -0.75 4.34 4.43 2d1iB1 ARG 184 HB2 -0.05 0.08 0.12 -0.04 1.90 2.01 2d1iB1 ARG 184 HB3 0.02 -0.01 0.02 -0.04 1.80 1.78 2d1iB1 ARG 184 HG2 0.11 -0.08 0.14 -0.04 1.67 1.79 2d1iB1 ARG 184 HG3 0.08 -0.09 0.05 -0.04 1.67 1.66 2d1iB1 ARG 184 HD2 0.11 0.07 0.11 -0.04 3.22 3.47 2d1iB1 ARG 184 HD3 0.27 0.07 0.11 -0.04 3.22 3.63 2d1iB1 THR 185 H -0.01 0.52 0.32 -0.55 8.28 8.56 2d1iB1 THR 185 HA -0.06 0.19 0.80 -0.75 4.39 4.57 2d1iB1 THR 185 HB -0.02 -0.06 0.07 -0.04 4.32 4.27 2d1iB1 THR 185 HG23 -0.06 0.04 -0.12 -0.04 1.22 1.03 2d1iB1 SER 186 H 0.02 0.25 0.20 -0.55 8.46 8.39 2d1iB1 SER 186 HA 0.00 0.10 0.51 -0.75 4.49 4.36 2d1iB1 SER 186 HB2 0.01 -0.05 0.09 -0.04 3.95 3.96 2d1iB1 SER 186 HB3 0.01 0.11 -0.16 -0.04 3.93 3.85 2d1iB1 VAL 187 H 0.01 0.10 0.09 -0.55 8.24 7.90 2d1iB1 VAL 187 HA 0.03 0.11 0.57 -0.75 4.13 4.09 2d1iB1 VAL 187 HB 0.02 -0.04 0.07 -0.04 2.12 2.13 2d1iB1 VAL 187 HG13 0.02 0.02 -0.06 -0.04 0.97 0.91 2d1iB1 VAL 187 HG23 0.01 0.00 0.05 -0.04 0.95 0.97 2d1iB1 PRO 188 HA 0.04 0.03 0.45 -0.51 4.44 4.45 2d1iB1 PRO 188 HB2 0.03 -0.04 0.08 -0.04 2.28 2.31 2d1iB1 PRO 188 HB3 0.04 0.01 0.05 -0.04 2.02 2.08 2d1iB1 PRO 188 HG2 0.06 -0.01 0.10 -0.04 2.03 2.14 2d1iB1 PRO 188 HG3 0.09 0.09 0.13 -0.04 2.03 2.29 2d1iB1 PRO 188 HD2 0.04 0.03 0.22 -0.04 3.68 3.93 2d1iB1 PRO 188 HD3 0.06 0.27 0.35 -0.04 3.65 4.28 2d1iB1 CYS 189 H 0.02 0.17 0.20 -0.55 8.50 8.34 2d1iB1 CYS 189 HA 0.01 0.06 0.70 -0.75 4.58 4.60 2d1iB1 CYS 189 HB2 0.02 0.02 0.19 -0.04 2.97 3.16 2d1iB1 CYS 189 HB3 0.01 0.02 0.03 -0.04 2.97 2.99 2d1iB1 ALA 190 H 0.01 0.16 0.07 -0.55 8.40 8.09 2d1iB1 ALA 190 HA 0.01 0.24 0.71 -0.75 4.34 4.54 2d1iB1 ALA 190 HB3 0.00 0.02 0.00 -0.04 1.41 1.39 2d1iB1 PRO 216 HA 0.03 -0.14 0.26 -0.51 4.44 4.08 2d1iB1 PRO 216 HB2 0.03 0.07 -0.03 -0.04 2.28 2.32 2d1iB1 PRO 216 HB3 0.03 -0.08 0.10 -0.04 2.02 2.04 2d1iB1 PRO 216 HG2 0.04 0.03 0.04 -0.04 2.03 2.10 2d1iB1 PRO 216 HG3 0.03 -0.05 0.06 -0.04 2.03 2.03 2d1iB1 PRO 216 HD2 0.04 0.02 0.11 -0.04 3.68 3.80 2d1iB1 PRO 216 HD3 0.03 -0.05 0.07 -0.04 3.65 3.66 2d1iB1 SER 217 H 0.03 0.30 0.17 -0.55 8.46 8.42 2d1iB1 SER 217 HA 0.04 0.01 0.39 -0.75 4.49 4.17 2d1iB1 SER 217 HB2 0.07 -0.04 0.17 -0.04 3.95 4.10 2d1iB1 SER 217 HB3 0.04 -0.01 0.09 -0.04 3.93 4.02 2d1iB1 PRO 218 HA 0.06 0.13 0.55 -0.51 4.44 4.67 2d1iB1 PRO 218 HB2 0.11 0.04 0.12 -0.04 2.28 2.51 2d1iB1 PRO 218 HB3 0.06 0.02 0.09 -0.04 2.02 2.15 2d1iB1 PRO 218 HG2 0.12 -0.01 0.04 -0.04 2.03 2.14 2d1iB1 PRO 218 HG3 0.06 0.02 0.10 -0.04 2.03 2.16 2d1iB1 PRO 218 HD2 0.09 0.13 0.23 -0.04 3.68 4.09 2d1iB1 PRO 218 HD3 0.05 0.11 0.24 -0.04 3.65 4.01 2d1iB1 TRP 219 H 0.18 0.17 -0.30 -0.55 7.97 7.47 2d1iB1 TRP 219 HA -0.06 0.34 0.81 -0.75 4.62 4.96 2d1iB1 TRP 219 HB2 -0.04 -0.12 -0.18 -0.04 3.23 2.85 2d1iB1 TRP 219 HB3 -0.05 -0.05 0.10 -0.04 3.23 3.19 2d1iB1 TRP 219 HD1 -0.12 0.30 -0.52 -0.04 7.22 6.83 2d1iB1 TRP 219 HE1 -0.19 0.12 -0.25 -0.04 10.20 9.84 2d1iB1 TRP 219 HE3 -0.04 0.04 -0.08 -0.04 7.59 7.46 2d1iB1 TRP 219 HZ2 -0.48 -0.02 -0.12 -0.04 7.44 6.79 2d1iB1 TRP 219 HZ3 -0.04 -0.02 -0.01 -0.04 7.13 7.01 2d1iB1 TRP 219 HH2 -0.35 -0.05 -0.15 -0.04 7.19 6.59 2d1iB1 ARG 220 H -0.42 0.67 0.25 -0.55 8.46 8.41 2d1iB1 ARG 220 HA -0.10 0.18 0.73 -0.75 4.34 4.40 2d1iB1 ARG 220 HB2 -0.36 -0.13 0.13 -0.04 1.90 1.50 2d1iB1 ARG 220 HB3 -0.17 0.14 -0.01 -0.04 1.80 1.72 2d1iB1 ARG 220 HG2 -0.11 0.01 0.02 -0.04 1.67 1.55 2d1iB1 ARG 220 HG3 -0.19 0.04 0.02 -0.04 1.67 1.50 2d1iB1 ARG 220 HD2 -0.12 -0.07 -0.04 -0.04 3.22 2.95 2d1iB1 ARG 220 HD3 -0.19 0.12 0.00 -0.04 3.22 3.11 2d1iB1 PRO 221 HA 0.06 0.12 0.50 -0.51 4.44 4.61 2d1iB1 PRO 221 HB2 0.09 -0.03 0.04 -0.04 2.28 2.34 2d1iB1 PRO 221 HB3 0.03 -0.12 0.07 -0.04 2.02 1.96 2d1iB1 PRO 221 HG2 -0.01 0.05 0.14 -0.04 2.03 2.17 2d1iB1 PRO 221 HG3 0.05 0.09 0.23 -0.04 2.03 2.36 2d1iB1 PRO 221 HD2 -0.04 0.30 0.27 -0.04 3.68 4.17 2d1iB1 PRO 221 HD3 0.01 0.20 0.43 -0.04 3.65 4.25 2d1iB1 LEU 222 H -0.14 0.55 0.22 -0.55 8.37 8.46 2d1iB1 LEU 222 HA -0.11 0.32 0.83 -0.75 4.35 4.64 2d1iB1 LEU 222 HB2 -0.20 0.09 -0.00 -0.04 1.64 1.48 2d1iB1 LEU 222 HB3 0.03 -0.04 0.18 -0.04 1.64 1.77 2d1iB1 LEU 222 HG -0.10 -0.04 -0.55 -0.04 1.64 0.91 2d1iB1 LEU 222 HD13 -0.16 0.04 -0.18 -0.04 0.93 0.59 2d1iB1 LEU 222 HD23 -0.22 -0.04 -0.10 -0.04 0.89 0.49 2d1iB1 VAL 223 H 0.01 0.75 0.34 -0.55 8.24 8.79 2d1iB1 VAL 223 HA 0.11 0.21 0.94 -0.75 4.13 4.64 2d1iB1 VAL 223 HB 0.10 -0.03 0.16 -0.04 2.12 2.31 2d1iB1 VAL 223 HG13 0.08 -0.01 -0.19 -0.04 0.97 0.80 2d1iB1 VAL 223 HG23 -0.15 0.01 -0.13 -0.04 0.95 0.65 2d1iB1 LEU 224 H -0.00 0.77 0.26 -0.55 8.37 8.85 2d1iB1 LEU 224 HA 0.01 0.20 0.94 -0.75 4.35 4.75 2d1iB1 LEU 224 HB2 -0.16 -0.04 -0.02 -0.04 1.64 1.37 2d1iB1 LEU 224 HB3 -0.15 0.00 0.15 -0.04 1.64 1.60 2d1iB1 LEU 224 HG -0.06 0.01 -0.31 -0.04 1.64 1.24 2d1iB1 LEU 224 HD13 0.07 0.03 -0.06 -0.04 0.93 0.93 2d1iB1 LEU 224 HD23 -0.69 -0.02 -0.13 -0.04 0.89 0.00 2d1iB1 LEU 225 H 0.00 0.73 0.38 -0.55 8.37 8.94 2d1iB1 LEU 225 HA -0.02 0.29 0.91 -0.75 4.35 4.77 2d1iB1 LEU 225 HB2 -0.01 -0.04 0.03 -0.04 1.64 1.58 2d1iB1 LEU 225 HB3 -0.01 -0.05 -0.10 -0.04 1.64 1.43 2d1iB1 LEU 225 HG 0.04 -0.01 -0.50 -0.04 1.64 1.13 2d1iB1 LEU 225 HD13 0.06 -0.01 -0.14 -0.04 0.93 0.80 2d1iB1 LEU 225 HD23 0.02 0.02 -0.20 -0.04 0.89 0.69 2d1iB1 ILE 226 H -0.04 0.64 0.18 -0.55 8.25 8.48 2d1iB1 ILE 226 HA -0.03 0.24 0.93 -0.75 4.18 4.57 2d1iB1 ILE 226 HB -0.10 -0.06 0.13 -0.04 1.89 1.81 2d1iB1 ILE 226 HG12 -0.09 0.00 -0.21 -0.04 1.49 1.15 2d1iB1 ILE 226 HG13 -0.04 -0.02 -0.45 -0.04 1.21 0.66 2d1iB1 ILE 226 HG23 -0.14 0.03 -0.15 -0.04 0.93 0.64 2d1iB1 ILE 226 HD13 -0.42 -0.01 -0.18 -0.04 0.88 0.22 2d1iB1 PRO 227 HA 0.01 0.23 0.87 -0.51 4.44 5.03 2d1iB1 PRO 227 HB2 0.01 -0.03 -0.01 -0.04 2.28 2.21 2d1iB1 PRO 227 HB3 0.01 -0.06 0.05 -0.04 2.02 1.98 2d1iB1 PRO 227 HG2 -0.02 0.02 -0.07 -0.04 2.03 1.91 2d1iB1 PRO 227 HG3 -0.02 0.01 -0.10 -0.04 2.03 1.88 2d1iB1 PRO 227 HD2 -0.01 0.27 0.07 -0.04 3.68 3.96 2d1iB1 PRO 227 HD3 -0.03 0.21 -0.15 -0.04 3.65 3.64 2d1iB1 LEU 228 H 0.02 0.76 0.45 -0.55 8.37 9.06 2d1iB1 LEU 228 HA 0.01 0.08 0.78 -0.75 4.35 4.48 2d1iB1 LEU 228 HB2 -0.01 -0.04 -0.01 -0.04 1.64 1.54 2d1iB1 LEU 228 HB3 -0.06 -0.00 0.00 -0.04 1.64 1.53 2d1iB1 LEU 228 HG 0.04 0.08 -0.70 -0.04 1.64 1.03 2d1iB1 LEU 228 HD13 0.11 -0.03 -0.12 -0.04 0.93 0.85 2d1iB1 LEU 228 HD23 0.13 0.02 -0.04 -0.04 0.89 0.96 2d1iB1 ARG 229 H -0.01 0.27 0.13 -0.55 8.46 8.30 2d1iB1 ARG 229 HA 0.01 0.31 0.79 -0.75 4.34 4.69 2d1iB1 ARG 229 HB2 0.03 -0.04 -0.02 -0.04 1.90 1.83 2d1iB1 ARG 229 HB3 0.03 0.01 0.07 -0.04 1.80 1.86 2d1iB1 ARG 229 HG2 0.04 -0.04 -0.06 -0.04 1.67 1.57 2d1iB1 ARG 229 HG3 0.03 -0.01 -0.18 -0.04 1.67 1.48 2d1iB1 ARG 229 HD2 0.04 0.03 -0.22 -0.04 3.22 3.02 2d1iB1 ARG 229 HD3 0.05 -0.06 -0.03 -0.04 3.22 3.14 2d1iB1 LEU 230 H -0.03 0.66 0.18 -0.55 8.37 8.63 2d1iB1 LEU 230 HA -0.24 0.18 0.53 -0.75 4.35 4.07 2d1iB1 LEU 230 HB2 -0.07 0.04 0.08 -0.04 1.64 1.65 2d1iB1 LEU 230 HB3 -0.23 -0.08 0.21 -0.04 1.64 1.50 2d1iB1 LEU 230 HG -0.15 0.09 -0.10 -0.04 1.64 1.43 2d1iB1 LEU 230 HD13 -0.14 0.00 -0.08 -0.04 0.93 0.67 2d1iB1 LEU 230 HD23 -0.69 0.00 -0.13 -0.04 0.89 0.03 2d1iB1 GLY 231 H 0.05 0.30 -0.26 -0.55 8.43 7.97 2d1iB1 GLY 231 HA2 0.10 -0.01 0.44 -0.51 4.01 4.03 2d1iB1 GLY 231 HA3 0.08 0.58 0.56 -0.51 4.01 4.72 2d1iB1 LEU 232 H 0.05 0.05 0.17 -0.55 8.37 8.09 2d1iB1 LEU 232 HA 0.04 0.17 0.60 -0.75 4.35 4.40 2d1iB1 LEU 232 HB2 0.03 0.07 0.09 -0.04 1.64 1.78 2d1iB1 LEU 232 HB3 0.03 -0.02 0.12 -0.04 1.64 1.73 2d1iB1 LEU 232 HG 0.02 0.07 -0.03 -0.04 1.64 1.66 2d1iB1 LEU 232 HD13 0.02 0.00 0.03 -0.04 0.93 0.95 2d1iB1 LEU 232 HD23 0.03 -0.13 0.14 -0.04 0.89 0.89 2d1iB1 THR 233 H 0.03 -0.18 0.15 -0.55 8.28 7.73 2d1iB1 THR 233 HA 0.02 0.23 0.76 -0.75 4.39 4.65 2d1iB1 THR 233 HB 0.02 0.04 0.01 -0.04 4.32 4.35 2d1iB1 THR 233 HG23 0.01 0.01 -0.10 -0.04 1.22 1.10 2d1iB1 ASP 234 H 0.03 -0.20 0.13 -0.55 8.40 7.82 2d1iB1 ASP 234 HA 0.03 0.35 0.77 -0.75 4.63 5.03 2d1iB1 ASP 234 HB2 0.03 -0.11 -0.09 -0.04 2.71 2.50 2d1iB1 ASP 234 HB3 0.03 0.14 0.06 -0.04 2.70 2.88 2d1iB1 ILE 235 H 0.03 0.31 0.01 -0.55 8.25 8.05 2d1iB1 ILE 235 HA 0.07 0.12 0.48 -0.75 4.18 4.10 2d1iB1 ILE 235 HB 0.02 0.08 -0.08 -0.04 1.89 1.86 2d1iB1 ILE 235 HG12 0.11 0.03 -0.48 -0.04 1.49 1.11 2d1iB1 ILE 235 HG13 0.11 0.02 -0.03 -0.04 1.21 1.27 2d1iB1 ILE 235 HG23 0.02 0.01 -0.01 -0.04 0.93 0.91 2d1iB1 ILE 235 HD13 0.03 -0.01 -0.19 -0.04 0.88 0.67 2d1iB1 ASN 236 H 0.21 0.88 0.41 -0.55 8.53 9.48 2d1iB1 ASN 236 HA 0.05 -0.02 0.59 -0.75 4.76 4.63 2d1iB1 ASN 236 HB2 0.23 0.22 0.28 -0.04 2.88 3.57 2d1iB1 ASN 236 HB3 -0.09 -0.18 0.09 -0.04 2.79 2.57 2d1iB1 ASN 236 HD21 0.01 -0.06 0.09 -0.04 7.03 7.02 2d1iB1 ASN 236 HD22 -0.02 -0.08 0.12 -0.04 7.74 7.72 2d1iB1 GLU 237 H 0.00 0.15 0.22 -0.55 8.60 8.42 2d1iB1 GLU 237 HA 0.03 0.12 0.30 -0.75 4.29 3.98 2d1iB1 GLU 237 HB2 -0.00 0.03 0.08 -0.04 2.09 2.15 2d1iB1 GLU 237 HB3 0.01 0.05 0.11 -0.04 1.99 2.11 2d1iB1 GLU 237 HG2 -0.00 -0.08 0.21 -0.04 2.34 2.43 2d1iB1 GLU 237 HG3 -0.01 0.02 0.06 -0.04 2.34 2.37 2d1iB1 ALA 238 H -0.09 0.04 -0.27 -0.55 8.40 7.54 2d1iB1 ALA 238 HA -0.07 0.17 0.57 -0.75 4.34 4.26 2d1iB1 ALA 238 HB3 -0.21 0.00 0.11 -0.04 1.41 1.27 2d1iB1 TYR 239 H -0.02 0.42 -0.28 -0.55 8.29 7.86 2d1iB1 TYR 239 HA -0.02 0.20 0.51 -0.75 4.56 4.50 2d1iB1 TYR 239 HB2 0.00 0.25 0.07 -0.04 3.06 3.34 2d1iB1 TYR 239 HB3 0.01 -0.05 0.02 -0.04 2.98 2.91 2d1iB1 TYR 239 HD2 0.00 0.10 0.06 -0.04 7.15 7.28 2d1iB1 TYR 239 HE2 0.01 0.09 -0.04 -0.04 6.85 6.86 2d1iB1 VAL 240 H 0.05 0.32 -0.47 -0.55 8.24 7.59 2d1iB1 VAL 240 HA 0.03 0.05 0.19 -0.75 4.13 3.65 2d1iB1 VAL 240 HB 0.01 0.18 0.11 -0.04 2.12 2.37 2d1iB1 VAL 240 HG13 -0.03 -0.01 -0.17 -0.04 0.97 0.72 2d1iB1 VAL 240 HG23 0.02 -0.01 -0.06 -0.04 0.95 0.86 2d1iB1 GLU 241 H 0.01 0.25 -0.22 -0.55 8.60 8.09 2d1iB1 GLU 241 HA -0.01 0.03 0.38 -0.75 4.29 3.94 2d1iB1 GLU 241 HB2 0.01 -0.03 0.00 -0.04 2.09 2.04 2d1iB1 GLU 241 HB3 0.01 0.18 -0.16 -0.04 1.99 1.99 2d1iB1 GLU 241 HG2 0.05 0.04 -0.06 -0.04 2.34 2.32 2d1iB1 GLU 241 HG3 0.20 -0.00 -0.05 -0.04 2.34 2.44 2d1iB1 THR 242 H 0.04 0.16 -0.46 -0.55 8.28 7.48 2d1iB1 THR 242 HA 0.03 0.08 0.46 -0.75 4.39 4.20 2d1iB1 THR 242 HB 0.09 0.11 0.11 -0.04 4.32 4.59 2d1iB1 THR 242 HG23 -0.05 -0.06 0.07 -0.04 1.22 1.15 2d1iB1 LEU 243 H 0.05 0.52 -0.19 -0.55 8.37 8.20 2d1iB1 LEU 243 HA 0.02 0.01 0.36 -0.75 4.35 3.99 2d1iB1 LEU 243 HB2 0.03 0.02 0.01 -0.04 1.64 1.67 2d1iB1 LEU 243 HB3 0.01 0.12 0.09 -0.04 1.64 1.82 2d1iB1 LEU 243 HG 0.19 -0.00 -0.26 -0.04 1.64 1.52 2d1iB1 LEU 243 HD13 -0.01 -0.01 -0.07 -0.04 0.93 0.80 2d1iB1 LEU 243 HD23 -0.00 -0.01 -0.11 -0.04 0.89 0.72 2d1iB1 LYS 244 H -0.08 0.51 -0.16 -0.55 8.42 8.13 2d1iB1 LYS 244 HA -0.28 0.01 0.32 -0.75 4.32 3.62 2d1iB1 LYS 244 HB2 -0.29 0.12 0.13 -0.04 1.87 1.80 2d1iB1 LYS 244 HB3 -0.83 -0.04 -0.05 -0.04 1.79 0.84 2d1iB1 LYS 244 HG2 -1.30 -0.02 -0.04 -0.04 1.46 0.06 2d1iB1 LYS 244 HG3 -0.34 0.05 -0.00 -0.04 1.46 1.12 2d1iB1 LYS 244 HD2 -0.17 -0.03 -0.10 -0.04 1.69 1.36 2d1iB1 LYS 244 HD3 -0.28 -0.02 -0.04 -0.04 1.68 1.30 2d1iB1 LYS 244 HE2 -0.13 0.19 0.01 -0.04 2.99 3.01 2d1iB1 LYS 244 HE3 -0.11 -0.08 -0.08 -0.04 2.99 2.68 2d1iB1 HIS 245 H 0.04 0.48 -0.25 -0.55 8.41 8.14 2d1iB1 HIS 245 HA -0.16 -0.00 0.30 -0.75 4.63 4.02 2d1iB1 HIS 245 HB2 -0.06 0.14 0.13 -0.04 3.26 3.42 2d1iB1 HIS 245 HB3 -0.07 -0.03 0.01 -0.04 3.20 3.06 2d1iB1 HIS 245 HD2 -0.11 -0.00 -0.01 -0.04 6.97 6.80 2d1iB1 HIS 245 HE1 -0.04 -0.07 -0.02 -0.04 7.75 7.58 2d1iB1 CYS 246 H 0.06 0.39 -0.47 -0.55 8.50 7.93 2d1iB1 CYS 246 HA 0.33 0.00 0.48 -0.75 4.58 4.64 2d1iB1 CYS 246 HB2 -0.16 0.34 0.13 -0.04 2.97 3.23 2d1iB1 CYS 246 HB3 -0.18 -0.06 -0.01 -0.04 2.97 2.68 2d1iB1 PHE 247 H 0.11 0.57 -0.28 -0.55 8.34 8.18 2d1iB1 PHE 247 HA 0.14 0.10 0.77 -0.75 4.62 4.88 2d1iB1 PHE 247 HB2 0.21 0.17 0.02 -0.04 3.15 3.51 2d1iB1 PHE 247 HB3 0.25 -0.10 0.07 -0.04 3.06 3.23 2d1iB1 PHE 247 HD2 0.06 0.07 -0.13 -0.04 7.28 7.24 2d1iB1 PHE 247 HE2 0.05 0.06 -0.23 -0.04 7.38 7.22 2d1iB1 PHE 247 HZ 0.09 -0.05 -0.09 -0.04 7.32 7.22 2d1iB1 MET 248 H 0.01 0.43 -0.46 -0.55 8.47 7.91 2d1iB1 MET 248 HA -0.34 0.11 0.68 -0.75 4.52 4.22 2d1iB1 MET 248 HB2 -0.37 0.10 0.10 -0.04 2.15 1.94 2d1iB1 MET 248 HB3 -0.85 -0.05 0.11 -0.04 2.03 1.19 2d1iB1 MET 248 HG2 -3.44 -0.03 -0.13 -0.04 2.63 -1.01 2d1iB1 MET 248 HG3 -0.69 0.07 -0.27 -0.04 2.56 1.63 2d1iB1 MET 248 HE3 -0.50 -0.01 -0.04 -0.04 2.10 1.50 2d1iB1 MET 249 H 0.21 0.14 -0.28 -0.55 8.47 8.00 2d1iB1 MET 249 HA 0.17 0.22 0.78 -0.75 4.52 4.93 2d1iB1 MET 249 HB2 0.46 -0.03 0.04 -0.04 2.15 2.58 2d1iB1 MET 249 HB3 0.29 -0.05 0.08 -0.04 2.03 2.30 2d1iB1 MET 249 HG2 0.11 0.02 -0.10 -0.04 2.63 2.61 2d1iB1 MET 249 HG3 0.25 0.18 0.03 -0.04 2.56 2.98 2d1iB1 MET 249 HE3 -0.06 0.00 -0.20 -0.04 2.10 1.80 2d1iB1 PRO 250 HA 0.20 0.22 0.50 -0.51 4.44 4.85 2d1iB1 PRO 250 HB2 0.15 -0.03 0.03 -0.04 2.28 2.39 2d1iB1 PRO 250 HB3 0.13 0.03 0.13 -0.04 2.02 2.27 2d1iB1 PRO 250 HG2 0.11 -0.02 0.10 -0.04 2.03 2.17 2d1iB1 PRO 250 HG3 0.14 0.10 0.13 -0.04 2.03 2.35 2d1iB1 PRO 250 HD2 0.16 0.03 0.21 -0.04 3.68 4.04 2d1iB1 PRO 250 HD3 0.16 0.22 0.27 -0.04 3.65 4.25 2d1iB1 GLN 251 H 0.31 -0.03 -0.44 -0.55 8.47 7.77 2d1iB1 GLN 251 HA 0.24 0.23 0.52 -0.75 4.36 4.60 2d1iB1 GLN 251 HB2 0.44 -0.03 -0.04 -0.04 2.15 2.48 2d1iB1 GLN 251 HB3 0.18 -0.08 0.05 -0.04 2.02 2.14 2d1iB1 GLN 251 HG2 0.15 -0.05 -0.10 -0.04 2.40 2.36 2d1iB1 GLN 251 HG3 0.15 0.05 -0.02 -0.04 2.39 2.53 2d1iB1 GLN 251 HE21 0.13 -0.01 -0.10 -0.04 6.97 6.96 2d1iB1 GLN 251 HE22 0.12 -0.01 0.03 -0.04 7.69 7.79 2d1iB1 SER 252 H 0.32 0.46 -0.39 -0.55 8.46 8.30 2d1iB1 SER 252 HA 0.13 0.05 0.45 -0.75 4.49 4.37 2d1iB1 SER 252 HB2 0.25 0.04 -0.04 -0.04 3.95 4.17 2d1iB1 SER 252 HB3 0.14 -0.11 0.12 -0.04 3.93 4.04 2d1iB1 LEU 253 H -0.12 0.53 0.33 -0.55 8.37 8.56 2d1iB1 LEU 253 HA 0.14 0.20 0.80 -0.75 4.35 4.74 2d1iB1 LEU 253 HB2 -0.04 -0.04 -0.20 -0.04 1.64 1.32 2d1iB1 LEU 253 HB3 0.07 -0.02 0.04 -0.04 1.64 1.70 2d1iB1 LEU 253 HG 0.11 0.01 -0.24 -0.04 1.64 1.48 2d1iB1 LEU 253 HD13 0.00 -0.01 -0.19 -0.04 0.93 0.69 2d1iB1 LEU 253 HD23 -0.02 0.02 -0.13 -0.04 0.89 0.73 2d1iB1 GLY 254 H -0.03 0.03 0.08 -0.55 8.43 7.96 2d1iB1 GLY 254 HA2 0.13 -0.04 0.33 -0.51 4.01 3.91 2d1iB1 GLY 254 HA3 0.27 0.31 0.83 -0.51 4.01 4.91 2d1iB1 VAL 255 H 0.40 0.61 0.38 -0.55 8.24 9.08 2d1iB1 VAL 255 HA 0.11 0.28 1.08 -0.75 4.13 4.84 2d1iB1 VAL 255 HB 0.44 -0.07 0.06 -0.04 2.12 2.51 2d1iB1 VAL 255 HG13 0.15 -0.01 -0.22 -0.04 0.97 0.85 2d1iB1 VAL 255 HG23 -0.20 -0.02 -0.21 -0.04 0.95 0.47 2d1iB1 ILE 256 H 0.17 0.52 0.39 -0.55 8.25 8.78 2d1iB1 ILE 256 HA 0.30 0.32 1.19 -0.75 4.18 5.24 2d1iB1 ILE 256 HB 0.10 -0.04 0.08 -0.04 1.89 1.98 2d1iB1 ILE 256 HG12 0.07 0.11 0.11 -0.04 1.49 1.74 2d1iB1 ILE 256 HG13 0.08 -0.14 0.04 -0.04 1.21 1.15 2d1iB1 ILE 256 HG23 0.08 0.02 -0.14 -0.04 0.93 0.84 2d1iB1 ILE 256 HD13 -0.00 0.01 -0.08 -0.04 0.88 0.77 2d1iB1 GLY 257 H 0.23 0.52 0.40 -0.55 8.43 9.04 2d1iB1 GLY 257 HA2 0.22 0.17 0.70 -0.51 4.01 4.58 2d1iB1 GLY 257 HA3 0.35 0.05 0.32 -0.51 4.01 4.22 2d1iB1 GLY 258 H 0.22 0.30 0.17 -0.55 8.43 8.57 2d1iB1 GLY 258 HA2 0.12 0.06 0.47 -0.51 4.01 4.14 2d1iB1 GLY 258 HA3 0.26 0.06 0.11 -0.51 4.01 3.93 2d1iB1 LYS 259 H 0.10 0.08 0.04 -0.55 8.42 8.08 2d1iB1 LYS 259 HA -0.11 0.15 0.25 -0.75 4.32 3.85 2d1iB1 LYS 259 HB2 0.05 -0.10 0.25 -0.04 1.87 2.04 2d1iB1 LYS 259 HB3 -0.06 -0.05 -0.02 -0.04 1.79 1.62 2d1iB1 LYS 259 HG2 -0.04 0.07 0.01 -0.04 1.46 1.46 2d1iB1 LYS 259 HG3 0.03 -0.03 0.07 -0.04 1.46 1.49 2d1iB1 LYS 259 HD2 -0.04 0.07 -0.03 -0.04 1.69 1.65 2d1iB1 LYS 259 HD3 0.01 0.07 0.04 -0.04 1.68 1.75 2d1iB1 LYS 259 HE2 -0.07 -0.56 0.18 -0.04 2.99 2.50 2d1iB1 LYS 259 HE3 0.02 0.03 0.07 -0.04 2.99 3.07 2d1iB1 PRO 260 HA -1.73 0.06 0.64 -0.51 4.44 2.90 2d1iB1 PRO 260 HB2 -0.97 0.05 0.15 -0.04 2.28 1.47 2d1iB1 PRO 260 HB3 -3.93 0.01 -0.00 -0.04 2.02 -1.95 2d1iB1 PRO 260 HG2 -0.53 0.07 0.11 -0.04 2.03 1.63 2d1iB1 PRO 260 HG3 -0.83 0.03 0.03 -0.04 2.03 1.21 2d1iB1 PRO 260 HD2 -0.34 0.19 0.07 -0.04 3.68 3.55 2d1iB1 PRO 260 HD3 -0.28 -0.04 0.21 -0.04 3.65 3.50 2d1iB1 ASN 261 H -0.13 0.08 0.12 -0.55 8.53 8.04 2d1iB1 ASN 261 HA -0.18 0.17 0.55 -0.75 4.76 4.55 2d1iB1 ASN 261 HB2 0.02 0.05 -0.01 -0.04 2.88 2.89 2d1iB1 ASN 261 HB3 0.25 -0.12 0.14 -0.04 2.79 3.02 2d1iB1 ASN 261 HD21 0.16 0.16 -0.05 -0.04 7.03 7.26 2d1iB1 ASN 261 HD22 0.18 -0.08 -0.02 -0.04 7.74 7.78 2d1iB1 SER 262 H -0.11 0.14 0.07 -0.55 8.46 8.02 2d1iB1 SER 262 HA 0.10 -0.15 0.41 -0.75 4.49 4.11 2d1iB1 SER 262 HB2 -0.52 0.06 -0.06 -0.04 3.95 3.38 2d1iB1 SER 262 HB3 -0.37 -0.01 -0.08 -0.04 3.93 3.42 2d1iB1 ALA 263 H 0.30 -0.05 0.14 -0.55 8.40 8.24 2d1iB1 ALA 263 HA 0.05 0.25 0.66 -0.75 4.34 4.55 2d1iB1 ALA 263 HB3 0.19 -0.02 -0.11 -0.04 1.41 1.43 2d1iB1 HIS 264 H -0.05 0.83 0.51 -0.55 8.41 9.16 2d1iB1 HIS 264 HA -0.05 0.19 0.90 -0.75 4.63 4.91 2d1iB1 HIS 264 HB2 -1.20 -0.04 -0.05 -0.04 3.26 1.93 2d1iB1 HIS 264 HB3 -0.69 0.04 -0.04 -0.04 3.20 2.46 2d1iB1 HIS 264 HD2 0.14 -0.02 -0.01 -0.04 6.97 7.04 2d1iB1 HIS 264 HE1 -0.13 -0.04 -0.08 -0.04 7.75 7.45 2d1iB1 TYR 265 H 0.14 0.59 0.28 -0.55 8.29 8.74 2d1iB1 TYR 265 HA 0.02 0.23 1.03 -0.75 4.56 5.09 2d1iB1 TYR 265 HB2 0.05 -0.05 0.14 -0.04 3.06 3.17 2d1iB1 TYR 265 HB3 0.07 -0.02 0.26 -0.04 2.98 3.25 2d1iB1 TYR 265 HD2 0.10 0.03 -0.01 -0.04 7.15 7.23 2d1iB1 TYR 265 HE2 0.08 0.09 -0.03 -0.04 6.85 6.95 2d1iB1 PHE 266 H 0.25 0.54 0.24 -0.55 8.34 8.81 2d1iB1 PHE 266 HA 0.09 0.12 0.89 -0.75 4.62 4.97 2d1iB1 PHE 266 HB2 0.36 -0.06 0.19 -0.04 3.15 3.59 2d1iB1 PHE 266 HB3 0.14 0.05 0.09 -0.04 3.06 3.30 2d1iB1 PHE 266 HD2 0.17 0.07 -0.23 -0.04 7.28 7.25 2d1iB1 PHE 266 HE2 -0.02 -0.03 -0.19 -0.04 7.38 7.10 2d1iB1 PHE 266 HZ 0.10 -0.02 -0.15 -0.04 7.32 7.21 2d1iB1 ILE 267 H -0.02 0.58 0.43 -0.55 8.25 8.70 2d1iB1 ILE 267 HA -0.01 0.20 0.97 -0.75 4.18 4.59 2d1iB1 ILE 267 HB -0.05 -0.00 0.10 -0.04 1.89 1.89 2d1iB1 ILE 267 HG12 -0.13 -0.04 -0.14 -0.04 1.49 1.13 2d1iB1 ILE 267 HG13 -0.06 -0.01 -0.21 -0.04 1.21 0.88 2d1iB1 ILE 267 HG23 -0.64 0.04 -0.15 -0.04 0.93 0.14 2d1iB1 ILE 267 HD13 -0.09 0.01 -0.11 -0.04 0.88 0.65 2d1iB1 GLY 268 H -0.18 0.33 0.29 -0.55 8.43 8.33 2d1iB1 GLY 268 HA2 -0.36 -0.00 0.43 -0.51 4.01 3.57 2d1iB1 GLY 268 HA3 -0.05 0.38 0.71 -0.51 4.01 4.54 2d1iB1 TYR 269 H -0.06 0.56 0.42 -0.55 8.29 8.66 2d1iB1 TYR 269 HA -0.11 0.03 0.72 -0.75 4.56 4.46 2d1iB1 TYR 269 HB2 -0.08 0.17 0.07 -0.04 3.06 3.18 2d1iB1 TYR 269 HB3 -0.33 -0.00 -0.21 -0.04 2.98 2.40 2d1iB1 TYR 269 HD2 -0.03 0.04 -0.16 -0.04 7.15 6.96 2d1iB1 TYR 269 HE2 -0.22 0.02 -0.09 -0.04 6.85 6.52 2d1iB1 VAL 270 H 0.08 0.58 0.18 -0.55 8.24 8.53 2d1iB1 VAL 270 HA -0.13 0.30 0.51 -0.75 4.13 4.05 2d1iB1 VAL 270 HB -0.07 0.05 0.14 -0.04 2.12 2.20 2d1iB1 VAL 270 HG13 -0.02 -0.02 -0.05 -0.04 0.97 0.84 2d1iB1 VAL 270 HG23 -0.05 0.02 -0.16 -0.04 0.95 0.72 2d1iB1 GLY 271 H 0.09 0.23 0.07 -0.55 8.43 8.28 2d1iB1 GLY 271 HA2 0.09 0.03 0.35 -0.51 4.01 3.97 2d1iB1 GLY 271 HA3 0.02 -0.02 0.46 -0.51 4.01 3.96 2d1iB1 GLU 272 H 0.01 0.13 0.20 -0.55 8.60 8.39 2d1iB1 GLU 272 HA 0.03 0.24 0.80 -0.75 4.29 4.60 2d1iB1 GLU 272 HB2 -0.00 0.00 0.15 -0.04 2.09 2.20 2d1iB1 GLU 272 HB3 0.00 -0.06 0.23 -0.04 1.99 2.12 2d1iB1 GLU 272 HG2 0.01 -0.05 -0.04 -0.04 2.34 2.22 2d1iB1 GLU 272 HG3 0.01 0.01 0.02 -0.04 2.34 2.33 2d1iB1 GLU 273 H 0.07 0.49 -0.26 -0.55 8.60 8.35 2d1iB1 GLU 273 HA 0.03 0.10 1.07 -0.75 4.29 4.74 2d1iB1 GLU 273 HB2 0.01 0.10 0.05 -0.04 2.09 2.21 2d1iB1 GLU 273 HB3 0.04 0.10 -0.10 -0.04 1.99 1.99 2d1iB1 GLU 273 HG2 0.00 -0.04 -0.34 -0.04 2.34 1.92 2d1iB1 GLU 273 HG3 -0.02 -0.16 -0.34 -0.04 2.34 1.77 2d1iB1 LEU 274 H 0.07 0.38 0.21 -0.55 8.37 8.49 2d1iB1 LEU 274 HA 0.02 0.23 1.10 -0.75 4.35 4.93 2d1iB1 LEU 274 HB2 0.22 -0.07 0.00 -0.04 1.64 1.75 2d1iB1 LEU 274 HB3 0.12 0.13 0.09 -0.04 1.64 1.94 2d1iB1 LEU 274 HG -0.04 -0.13 -0.06 -0.04 1.64 1.36 2d1iB1 LEU 274 HD13 -0.47 0.00 -0.08 -0.04 0.93 0.34 2d1iB1 LEU 274 HD23 -0.08 0.02 -0.10 -0.04 0.89 0.68 2d1iB1 ILE 275 H -0.01 0.53 -0.00 -0.55 8.25 8.22 2d1iB1 ILE 275 HA -0.01 0.37 0.84 -0.75 4.18 4.63 2d1iB1 ILE 275 HB -0.05 -0.11 -0.06 -0.04 1.89 1.63 2d1iB1 ILE 275 HG12 -0.04 0.09 -0.15 -0.04 1.49 1.35 2d1iB1 ILE 275 HG13 -0.01 -0.15 -0.33 -0.04 1.21 0.68 2d1iB1 ILE 275 HG23 -0.09 0.03 -0.15 -0.04 0.93 0.68 2d1iB1 ILE 275 HD13 -0.05 0.02 -0.21 -0.04 0.88 0.60 2d1iB1 TYR 276 H -0.25 0.62 0.18 -0.55 8.29 8.29 2d1iB1 TYR 276 HA -0.14 0.12 1.02 -0.75 4.56 4.80 2d1iB1 TYR 276 HB2 -0.40 0.08 -0.20 -0.04 3.06 2.49 2d1iB1 TYR 276 HB3 -0.23 -0.07 -0.36 -0.04 2.98 2.29 2d1iB1 TYR 276 HD2 -0.07 0.06 -0.50 -0.04 7.15 6.60 2d1iB1 TYR 276 HE2 -0.22 -0.03 -0.37 -0.04 6.85 6.19 2d1iB1 LEU 277 H 0.02 0.72 0.35 -0.55 8.37 8.92 2d1iB1 LEU 277 HA -0.06 0.12 0.86 -0.75 4.35 4.52 2d1iB1 LEU 277 HB2 0.24 0.01 0.16 -0.04 1.64 2.01 2d1iB1 LEU 277 HB3 0.26 -0.02 -0.00 -0.04 1.64 1.84 2d1iB1 LEU 277 HG -0.10 -0.05 -0.09 -0.04 1.64 1.36 2d1iB1 LEU 277 HD13 0.11 0.03 -0.09 -0.04 0.93 0.94 2d1iB1 LEU 277 HD23 -0.41 0.03 0.00 -0.04 0.89 0.47 2d1iB1 ASP 278 H 0.33 0.24 0.10 -0.55 8.40 8.53 2d1iB1 ASP 278 HA 0.40 0.23 0.86 -0.75 4.63 5.37 2d1iB1 ASP 278 HB2 0.43 0.04 -0.15 -0.04 2.71 2.99 2d1iB1 ASP 278 HB3 0.34 0.02 0.08 -0.04 2.70 3.10 2d1iB1 PRO 279 HA -0.20 0.24 0.58 -0.51 4.44 4.56 2d1iB1 PRO 279 HB2 -0.54 -0.20 0.11 -0.04 2.28 1.61 2d1iB1 PRO 279 HB3 -0.21 0.28 0.11 -0.04 2.02 2.16 2d1iB1 PRO 279 HG2 -0.96 -0.14 0.04 -0.04 2.03 0.93 2d1iB1 PRO 279 HG3 -0.25 0.14 0.06 -0.04 2.03 1.95 2d1iB1 PRO 279 HD2 -0.10 0.12 0.27 -0.04 3.68 3.93 2d1iB1 PRO 279 HD3 0.08 0.21 0.28 -0.04 3.65 4.17 2d1iB1 HIS 280 H 0.03 0.15 -0.39 -0.55 8.41 7.65 2d1iB1 HIS 280 HA -0.58 0.03 0.30 -0.75 4.63 3.63 2d1iB1 HIS 280 HB2 0.01 -0.01 0.17 -0.04 3.26 3.40 2d1iB1 HIS 280 HB3 0.01 0.11 0.18 -0.04 3.20 3.46 2d1iB1 HIS 280 HD2 0.07 -0.05 -0.00 -0.04 6.97 6.95 2d1iB1 HIS 280 HE1 -0.12 0.35 -0.08 -0.04 7.75 7.85 2d1iB1 THR 281 H -0.19 0.62 0.17 -0.55 8.28 8.34 2d1iB1 THR 281 HA 0.13 0.05 0.49 -0.75 4.39 4.31 2d1iB1 THR 281 HB 0.12 0.00 -0.10 -0.04 4.32 4.30 2d1iB1 THR 281 HG23 0.01 0.02 -0.18 -0.04 1.22 1.03 2d1iB1 THR 282 H 0.09 0.16 0.08 -0.55 8.28 8.07 2d1iB1 THR 282 HA 0.08 0.17 0.44 -0.75 4.39 4.33 2d1iB1 THR 282 HB 0.04 0.02 0.09 -0.04 4.32 4.43 2d1iB1 THR 282 HG23 -0.02 -0.01 -0.32 -0.04 1.22 0.83 2d1iB1 GLN 283 H -0.05 0.63 0.22 -0.55 8.47 8.73 2d1iB1 GLN 283 HA -0.04 0.19 0.96 -0.75 4.36 4.71 2d1iB1 GLN 283 HB2 -0.18 0.05 0.06 -0.04 2.15 2.04 2d1iB1 GLN 283 HB3 -0.13 0.06 0.05 -0.04 2.02 1.96 2d1iB1 GLN 283 HG2 -0.08 -0.02 -0.18 -0.04 2.40 2.08 2d1iB1 GLN 283 HG3 -0.19 0.02 -0.30 -0.04 2.39 1.88 2d1iB1 GLN 283 HE21 -0.66 0.34 0.05 -0.04 6.97 6.66 2d1iB1 GLN 283 HE22 -0.63 -0.05 -0.03 -0.04 7.69 6.94 2d1iB1 PRO 284 HA -0.01 -0.01 0.56 -0.51 4.44 4.48 2d1iB1 PRO 284 HB2 -0.00 0.07 0.00 -0.04 2.28 2.31 2d1iB1 PRO 284 HB3 0.00 0.03 0.10 -0.04 2.02 2.10 2d1iB1 PRO 284 HG2 -0.00 0.02 0.08 -0.04 2.03 2.09 2d1iB1 PRO 284 HG3 -0.01 0.01 0.07 -0.04 2.03 2.06 2d1iB1 PRO 284 HD2 -0.03 0.10 0.19 -0.04 3.68 3.90 2d1iB1 PRO 284 HD3 -0.02 0.14 0.22 -0.04 3.65 3.96 2d1iB1 ALA 285 H 0.04 0.47 0.30 -0.55 8.40 8.66 2d1iB1 ALA 285 HA 0.10 -0.02 0.54 -0.75 4.34 4.21 2d1iB1 ALA 285 HB3 0.16 0.01 -0.00 -0.04 1.41 1.54 2d1iB1 VAL 286 H 0.14 0.08 0.17 -0.55 8.24 8.07 2d1iB1 VAL 286 HA 0.07 0.06 0.67 -0.75 4.13 4.17 2d1iB1 VAL 286 HB 0.26 -0.06 0.14 -0.04 2.12 2.43 2d1iB1 VAL 286 HG13 0.13 0.05 -0.05 -0.04 0.97 1.06 2d1iB1 VAL 286 HG23 0.06 0.02 0.01 -0.04 0.95 1.00 2d1iB1 GLU 287 H 0.06 0.05 0.14 -0.55 8.60 8.30 2d1iB1 GLU 287 HA 0.04 0.08 0.09 -0.75 4.29 3.75 2d1iB1 GLU 287 HB2 0.04 -0.05 0.12 -0.04 2.09 2.16 2d1iB1 GLU 287 HB3 0.03 0.03 0.10 -0.04 1.99 2.11 2d1iB1 GLU 287 HG2 0.03 -0.01 0.03 -0.04 2.34 2.36 2d1iB1 GLU 287 HG3 0.04 0.08 -0.05 -0.04 2.34 2.37 2d1iB1 PRO 288 HA -0.01 -0.07 0.41 -0.51 4.44 4.27 2d1iB1 PRO 288 HB2 0.01 -0.00 0.02 -0.04 2.28 2.27 2d1iB1 PRO 288 HB3 -0.00 0.04 0.06 -0.04 2.02 2.08 2d1iB1 PRO 288 HG2 0.01 0.01 0.07 -0.04 2.03 2.07 2d1iB1 PRO 288 HG3 0.00 0.03 0.09 -0.04 2.03 2.12 2d1iB1 PRO 288 HD2 0.02 0.06 0.20 -0.04 3.68 3.92 2d1iB1 PRO 288 HD3 0.02 0.13 0.14 -0.04 3.65 3.90 2d1iB1 THR 289 H -0.02 0.03 0.12 -0.55 8.28 7.86 2d1iB1 THR 289 HA -0.02 0.13 0.59 -0.75 4.39 4.33 2d1iB1 THR 289 HB -0.05 -0.08 0.06 -0.04 4.32 4.21 2d1iB1 THR 289 HG23 -0.06 0.07 -0.16 -0.04 1.22 1.03 2d1iB1 ASP 290 H -0.02 0.32 0.15 -0.55 8.40 8.30 2d1iB1 ASP 290 HA -0.01 0.16 0.77 -0.75 4.63 4.81 2d1iB1 ASP 290 HB2 0.07 0.12 0.11 -0.04 2.71 2.96 2d1iB1 ASP 290 HB3 0.03 -0.18 0.16 -0.04 2.70 2.67 2d1iB1 GLY 291 H -0.01 0.10 0.11 -0.55 8.43 8.08 2d1iB1 GLY 291 HA2 -0.03 0.05 0.37 -0.51 4.01 3.89 2d1iB1 GLY 291 HA3 -0.02 -0.06 0.34 -0.51 4.01 3.76 2d1iB1 CYS 292 H -0.05 -0.27 -0.03 -0.55 8.50 7.60 2d1iB1 CYS 292 HA -0.08 0.26 0.25 -0.75 4.58 4.26 2d1iB1 CYS 292 HB2 -0.01 0.03 0.15 -0.04 2.97 3.10 2d1iB1 CYS 292 HB3 -0.04 0.04 -0.08 -0.04 2.97 2.85 2d1iB1 PHE 293 H -0.05 -0.18 0.04 -0.55 8.34 7.59 2d1iB1 PHE 293 HA -1.15 0.08 0.48 -0.75 4.62 3.27 2d1iB1 PHE 293 HB2 -0.26 -0.01 0.09 -0.04 3.15 2.92 2d1iB1 PHE 293 HB3 -0.15 -0.06 0.09 -0.04 3.06 2.90 2d1iB1 PHE 293 HD2 -0.10 -0.01 -0.07 -0.04 7.28 7.06 2d1iB1 PHE 293 HE2 0.15 0.00 -0.07 -0.04 7.38 7.42 2d1iB1 PHE 293 HZ 0.13 -0.04 -0.07 -0.04 7.32 7.30 2d1iB1 ILE 294 H -0.67 0.22 0.19 -0.55 8.25 7.43 2d1iB1 ILE 294 HA -0.34 0.18 0.61 -0.75 4.18 3.87 2d1iB1 ILE 294 HB 0.15 -0.04 0.03 -0.04 1.89 1.98 2d1iB1 ILE 294 HG12 -0.02 -0.01 -0.07 -0.04 1.49 1.35 2d1iB1 ILE 294 HG13 -0.08 0.07 -0.07 -0.04 1.21 1.08 2d1iB1 ILE 294 HG23 0.05 0.04 -0.18 -0.04 0.93 0.80 2d1iB1 ILE 294 HD13 0.02 0.05 -0.17 -0.04 0.88 0.75 2d1iB1 PRO 295 HA 0.04 -0.01 0.58 -0.51 4.44 4.54 2d1iB1 PRO 295 HB2 0.12 -0.01 0.06 -0.04 2.28 2.40 2d1iB1 PRO 295 HB3 0.16 0.02 0.11 -0.04 2.02 2.26 2d1iB1 PRO 295 HG2 0.07 0.04 0.13 -0.04 2.03 2.22 2d1iB1 PRO 295 HG3 0.08 0.05 0.08 -0.04 2.03 2.19 2d1iB1 PRO 295 HD2 -0.08 0.20 0.17 -0.04 3.68 3.92 2d1iB1 PRO 295 HD3 -0.18 0.11 0.05 -0.04 3.65 3.59 2d1iB1 ASP 296 H 0.34 0.09 0.21 -0.55 8.40 8.50 2d1iB1 ASP 296 HA 0.51 0.25 0.74 -0.75 4.63 5.39 2d1iB1 ASP 296 HB2 0.44 0.05 0.06 -0.04 2.71 3.23 2d1iB1 ASP 296 HB3 0.39 0.13 -0.13 -0.04 2.70 3.05 2d1iB1 GLU 297 H 0.27 0.06 -0.01 -0.55 8.60 8.38 2d1iB1 GLU 297 HA 0.29 0.16 0.31 -0.75 4.29 4.30 2d1iB1 GLU 297 HB2 0.20 -0.04 0.09 -0.04 2.09 2.30 2d1iB1 GLU 297 HB3 0.21 0.08 0.04 -0.04 1.99 2.28 2d1iB1 GLU 297 HG2 0.55 0.08 0.03 -0.04 2.34 2.95 2d1iB1 GLU 297 HG3 0.42 -0.11 0.05 -0.04 2.34 2.66 2d1iB1 SER 298 H 0.00 0.05 -0.28 -0.55 8.46 7.69 2d1iB1 SER 298 HA -0.00 0.13 0.38 -0.75 4.49 4.24 2d1iB1 SER 298 HB2 -0.29 0.01 0.09 -0.04 3.95 3.72 2d1iB1 SER 298 HB3 -0.13 -0.06 0.03 -0.04 3.93 3.72 2d1iB1 PHE 299 H 0.03 0.38 -0.56 -0.55 8.34 7.63 2d1iB1 PHE 299 HA -0.27 0.30 0.83 -0.75 4.62 4.72 2d1iB1 PHE 299 HB2 -0.27 0.10 0.08 -0.04 3.15 3.01 2d1iB1 PHE 299 HB3 -0.53 -0.04 0.20 -0.04 3.06 2.65 2d1iB1 PHE 299 HD2 -0.15 0.08 0.02 -0.04 7.28 7.18 2d1iB1 PHE 299 HE2 0.13 0.02 -0.04 -0.04 7.38 7.45 2d1iB1 PHE 299 HZ 0.06 -0.10 -0.01 -0.04 7.32 7.23 2d1iB1 HIS 300 H 0.09 0.29 -0.36 -0.55 8.41 7.89 2d1iB1 HIS 300 HA -0.17 0.32 0.90 -0.75 4.63 4.92 2d1iB1 HIS 300 HB2 -0.83 -0.12 0.06 -0.04 3.26 2.33 2d1iB1 HIS 300 HB3 -0.63 0.16 0.00 -0.04 3.20 2.69 2d1iB1 HIS 300 HD2 -0.73 0.16 -0.16 -0.04 6.97 6.19 2d1iB1 HIS 300 HE1 0.12 0.09 -0.08 -0.04 7.75 7.84 2d1iB1 CYS 301 H -0.32 0.34 0.10 -0.55 8.50 8.06 2d1iB1 CYS 301 HA -1.17 -0.04 0.43 -0.75 4.58 3.04 2d1iB1 CYS 301 HB2 -2.00 -0.01 0.03 -0.04 2.97 0.95 2d1iB1 CYS 301 HB3 -0.84 0.12 0.09 -0.04 2.97 2.30 2d1iB1 GLN 302 H -0.36 0.06 0.24 -0.55 8.47 7.86 2d1iB1 GLN 302 HA -0.17 0.22 0.75 -0.75 4.36 4.40 2d1iB1 GLN 302 HB2 -0.05 -0.05 0.06 -0.04 2.15 2.07 2d1iB1 GLN 302 HB3 -0.04 -0.06 0.08 -0.04 2.02 1.96 2d1iB1 GLN 302 HG2 -0.01 0.20 -0.31 -0.04 2.40 2.25 2d1iB1 GLN 302 HG3 0.09 -0.05 0.00 -0.04 2.39 2.39 2d1iB1 GLN 302 HE21 0.12 -0.07 -0.05 -0.04 6.97 6.93 2d1iB1 GLN 302 HE22 0.00 0.12 -0.02 -0.04 7.69 7.75 2d1iB1 HIS 303 H -0.51 -0.06 -0.04 -0.55 8.41 7.25 2d1iB1 HIS 303 HA -0.25 0.09 0.40 -0.75 4.63 4.11 2d1iB1 HIS 303 HB2 -0.66 0.06 0.07 -0.04 3.26 2.69 2d1iB1 HIS 303 HB3 -0.35 -0.08 0.04 -0.04 3.20 2.77 2d1iB1 HIS 303 HD2 -0.28 -0.04 -0.04 -0.04 6.97 6.57 2d1iB1 HIS 303 HE1 -0.08 -0.12 -0.04 -0.04 7.75 7.46 2d1iB1 PRO 304 HA -0.06 0.13 0.39 -0.51 4.44 4.39 2d1iB1 PRO 304 HB2 0.12 -0.11 -0.16 -0.04 2.28 2.09 2d1iB1 PRO 304 HB3 0.00 0.09 -0.05 -0.04 2.02 2.02 2d1iB1 PRO 304 HG2 0.01 -0.02 -0.05 -0.04 2.03 1.94 2d1iB1 PRO 304 HG3 -0.05 0.04 0.02 -0.04 2.03 2.00 2d1iB1 PRO 304 HD2 -0.41 0.05 0.10 -0.04 3.68 3.38 2d1iB1 PRO 304 HD3 -0.21 0.07 0.16 -0.04 3.65 3.63 2d1iB1 PRO 305 HA -0.17 0.01 0.26 -0.51 4.44 4.03 2d1iB1 PRO 305 HB2 -0.10 -0.01 0.03 -0.04 2.28 2.16 2d1iB1 PRO 305 HB3 -0.16 0.01 0.03 -0.04 2.02 1.87 2d1iB1 PRO 305 HG2 -0.12 -0.04 0.01 -0.04 2.03 1.84 2d1iB1 PRO 305 HG3 -0.18 0.10 0.03 -0.04 2.03 1.95 2d1iB1 PRO 305 HD2 -0.06 0.20 0.15 -0.04 3.68 3.93 2d1iB1 PRO 305 HD3 -0.10 0.10 0.19 -0.04 3.65 3.80 2d1iB1 CYS 306 H -0.16 0.15 0.20 -0.55 8.50 8.15 2d1iB1 CYS 306 HA -0.20 0.05 0.54 -0.75 4.58 4.21 2d1iB1 CYS 306 HB2 -1.11 0.15 0.10 -0.04 2.97 2.07 2d1iB1 CYS 306 HB3 -1.44 -0.04 -0.05 -0.04 2.97 1.40 2d1iB1 ARG 307 H -0.15 0.22 0.23 -0.55 8.46 8.20 2d1iB1 ARG 307 HA 0.02 0.40 0.86 -0.75 4.34 4.87 2d1iB1 ARG 307 HB2 -0.00 -0.08 -0.01 -0.04 1.90 1.77 2d1iB1 ARG 307 HB3 0.02 -0.08 -0.08 -0.04 1.80 1.63 2d1iB1 ARG 307 HG2 -0.00 0.02 -0.17 -0.04 1.67 1.47 2d1iB1 ARG 307 HG3 -0.04 0.18 -0.45 -0.04 1.67 1.31 2d1iB1 ARG 307 HD2 0.00 -0.08 -0.10 -0.04 3.22 3.00 2d1iB1 ARG 307 HD3 0.01 0.00 -0.08 -0.04 3.22 3.11 2d1iB1 MET 308 H 0.22 0.55 0.25 -0.55 8.47 8.94 2d1iB1 MET 308 HA 0.10 0.10 0.52 -0.75 4.52 4.48 2d1iB1 MET 308 HB2 0.12 -0.03 0.06 -0.04 2.15 2.26 2d1iB1 MET 308 HB3 0.23 0.09 -0.04 -0.04 2.03 2.28 2d1iB1 MET 308 HG2 0.39 0.02 -0.19 -0.04 2.63 2.82 2d1iB1 MET 308 HG3 0.19 -0.04 -0.22 -0.04 2.56 2.45 2d1iB1 MET 308 HE3 0.08 0.05 -0.31 -0.04 2.10 1.88 2d1iB1 SER 309 H 0.05 0.14 0.13 -0.55 8.46 8.23 2d1iB1 SER 309 HA 0.02 0.21 0.66 -0.75 4.49 4.63 2d1iB1 SER 309 HB2 0.02 -0.01 0.14 -0.04 3.95 4.05 2d1iB1 SER 309 HB3 0.01 -0.08 0.10 -0.04 3.93 3.93 2d1iB1 ILE 310 H 0.01 0.69 0.39 -0.55 8.25 8.78 2d1iB1 ILE 310 HA -0.04 0.09 0.44 -0.75 4.18 3.92 2d1iB1 ILE 310 HB -0.01 -0.04 0.07 -0.04 1.89 1.87 2d1iB1 ILE 310 HG12 -0.03 0.01 -0.17 -0.04 1.49 1.27 2d1iB1 ILE 310 HG13 0.00 0.17 -0.37 -0.04 1.21 0.97 2d1iB1 ILE 310 HG23 -0.03 0.01 -0.09 -0.04 0.93 0.78 2d1iB1 ILE 310 HD13 -0.05 0.02 -0.13 -0.04 0.88 0.68 2d1iB1 ALA 311 H 0.01 0.08 -0.19 -0.55 8.40 7.74 2d1iB1 ALA 311 HA 0.01 0.11 0.42 -0.75 4.34 4.13 2d1iB1 ALA 311 HB3 0.01 -0.00 0.05 -0.04 1.41 1.42 2d1iB1 GLU 312 H 0.02 0.39 -0.47 -0.55 8.60 7.99 2d1iB1 GLU 312 HA 0.03 0.13 0.66 -0.75 4.29 4.35 2d1iB1 GLU 312 HB2 0.05 0.11 0.06 -0.04 2.09 2.27 2d1iB1 GLU 312 HB3 0.05 -0.00 0.08 -0.04 1.99 2.08 2d1iB1 GLU 312 HG2 0.03 0.04 -0.01 -0.04 2.34 2.36 2d1iB1 GLU 312 HG3 0.03 -0.11 -0.06 -0.04 2.34 2.15 2d1iB1 LEU 313 H -0.00 0.31 -0.38 -0.55 8.37 7.75 2d1iB1 LEU 313 HA 0.04 -0.03 0.37 -0.75 4.35 3.97 2d1iB1 LEU 313 HB2 -0.13 -0.06 0.04 -0.04 1.64 1.46 2d1iB1 LEU 313 HB3 -0.05 0.10 0.08 -0.04 1.64 1.72 2d1iB1 LEU 313 HG -0.06 0.29 -0.36 -0.04 1.64 1.47 2d1iB1 LEU 313 HD13 -0.35 -0.04 -0.10 -0.04 0.93 0.39 2d1iB1 LEU 313 HD23 -0.19 -0.03 -0.12 -0.04 0.89 0.51 2d1iB1 ASP 314 H 0.07 0.06 0.13 -0.55 8.40 8.12 2d1iB1 ASP 314 HA 0.04 0.19 0.42 -0.75 4.63 4.52 2d1iB1 ASP 314 HB2 0.06 0.03 0.11 -0.04 2.71 2.87 2d1iB1 ASP 314 HB3 0.10 -0.08 -0.01 -0.04 2.70 2.67 2d1iB1 PRO 315 HA 0.01 0.11 0.19 -0.51 4.44 4.25 2d1iB1 PRO 315 HB2 0.03 -0.07 -0.15 -0.04 2.28 2.05 2d1iB1 PRO 315 HB3 0.04 0.06 -0.51 -0.04 2.02 1.57 2d1iB1 PRO 315 HG2 0.04 0.03 -0.16 -0.04 2.03 1.90 2d1iB1 PRO 315 HG3 0.04 -0.03 -0.66 -0.04 2.03 1.33 2d1iB1 PRO 315 HD2 0.04 0.05 0.07 -0.04 3.68 3.79 2d1iB1 PRO 315 HD3 0.03 0.31 -0.24 -0.04 3.65 3.72 2d1iB1 SER 316 H 0.07 0.06 -0.36 -0.55 8.46 7.69 2d1iB1 SER 316 HA 0.05 0.27 1.00 -0.75 4.49 5.06 2d1iB1 SER 316 HB2 0.09 -0.01 0.09 -0.04 3.95 4.07 2d1iB1 SER 316 HB3 0.13 -0.03 0.14 -0.04 3.93 4.13 2d1iB1 ILE 317 H 0.04 0.67 0.42 -0.55 8.25 8.84 2d1iB1 ILE 317 HA 0.11 0.23 0.99 -0.75 4.18 4.75 2d1iB1 ILE 317 HB 0.08 0.04 0.06 -0.04 1.89 2.03 2d1iB1 ILE 317 HG12 -0.00 0.03 -0.14 -0.04 1.49 1.33 2d1iB1 ILE 317 HG13 0.02 -0.07 -0.18 -0.04 1.21 0.94 2d1iB1 ILE 317 HG23 0.05 -0.03 -0.33 -0.04 0.93 0.58 2d1iB1 ILE 317 HD13 -0.01 -0.01 -0.16 -0.04 0.88 0.66 2d1iB1 ALA 318 H 0.09 0.62 0.34 -0.55 8.40 8.90 2d1iB1 ALA 318 HA 0.02 0.26 0.51 -0.75 4.34 4.38 2d1iB1 ALA 318 HB3 0.02 -0.03 -0.08 -0.04 1.41 1.28 2d1iB1 VAL 319 H -0.02 0.56 0.19 -0.55 8.24 8.42 2d1iB1 VAL 319 HA -0.10 0.21 0.95 -0.75 4.13 4.44 2d1iB1 VAL 319 HB -0.02 -0.04 0.08 -0.04 2.12 2.10 2d1iB1 VAL 319 HG13 -0.39 0.02 -0.09 -0.04 0.97 0.47 2d1iB1 VAL 319 HG23 0.00 -0.01 -0.07 -0.04 0.95 0.83 2d1iB1 GLY 320 H -0.26 0.75 0.34 -0.55 8.43 8.71 2d1iB1 GLY 320 HA2 -0.14 0.34 1.12 -0.51 4.01 4.82 2d1iB1 GLY 320 HA3 -0.11 0.00 0.25 -0.51 4.01 3.64 2d1iB1 PHE 321 H -0.01 0.68 0.38 -0.55 8.34 8.83 2d1iB1 PHE 321 HA 0.01 0.27 0.78 -0.75 4.62 4.93 2d1iB1 PHE 321 HB2 -0.55 -0.07 -0.00 -0.04 3.15 2.48 2d1iB1 PHE 321 HB3 -0.44 -0.03 -0.07 -0.04 3.06 2.48 2d1iB1 PHE 321 HD2 -0.01 -0.03 -0.27 -0.04 7.28 6.94 2d1iB1 PHE 321 HE2 0.21 0.01 -0.08 -0.04 7.38 7.48 2d1iB1 PHE 321 HZ 0.33 -0.04 -0.04 -0.04 7.32 7.53 2d1iB1 PHE 322 H 0.25 0.72 0.27 -0.55 8.34 9.02 2d1iB1 PHE 322 HA -0.03 0.38 1.17 -0.75 4.62 5.39 2d1iB1 PHE 322 HB2 -0.04 -0.02 -0.04 -0.04 3.15 3.01 2d1iB1 PHE 322 HB3 0.03 0.06 0.09 -0.04 3.06 3.20 2d1iB1 PHE 322 HD2 -0.04 0.02 -0.15 -0.04 7.28 7.06 2d1iB1 PHE 322 HE2 -0.08 0.03 -0.29 -0.04 7.38 7.00 2d1iB1 PHE 322 HZ -0.11 0.05 -0.10 -0.04 7.32 7.12 2d1iB1 CYS 323 H -0.40 0.73 0.21 -0.55 8.50 8.50 2d1iB1 CYS 323 HA -0.20 0.08 0.85 -0.75 4.58 4.56 2d1iB1 CYS 323 HB2 0.05 0.05 0.12 -0.04 2.97 3.15 2d1iB1 CYS 323 HB3 0.05 -0.10 -0.08 -0.04 2.97 2.80 2d1iB1 LYS 324 H -0.38 0.16 0.08 -0.55 8.42 7.73 2d1iB1 LYS 324 HA -0.46 0.10 0.33 -0.75 4.32 3.54 2d1iB1 LYS 324 HB2 -0.04 0.08 0.05 -0.04 1.87 1.91 2d1iB1 LYS 324 HB3 -0.06 -0.12 0.11 -0.04 1.79 1.67 2d1iB1 LYS 324 HG2 0.02 -0.06 -0.11 -0.04 1.46 1.27 2d1iB1 LYS 324 HG3 0.06 0.08 0.10 -0.04 1.46 1.66 2d1iB1 LYS 324 HD2 0.21 0.10 0.02 -0.04 1.69 1.98 2d1iB1 LYS 324 HD3 0.08 -0.11 0.01 -0.04 1.68 1.62 2d1iB1 LYS 324 HE2 0.03 -0.09 0.04 -0.04 2.99 2.93 2d1iB1 LYS 324 HE3 0.02 0.24 0.14 -0.04 2.99 3.35 2d1iB1 THR 325 H -0.17 -0.04 0.01 -0.55 8.28 7.52 2d1iB1 THR 325 HA -0.18 0.39 0.84 -0.75 4.39 4.69 2d1iB1 THR 325 HB -0.19 -0.01 0.15 -0.04 4.32 4.23 2d1iB1 THR 325 HG23 -0.04 0.06 -0.09 -0.04 1.22 1.11 2d1iB1 GLU 326 H -0.85 0.25 0.10 -0.55 8.60 7.55 2d1iB1 GLU 326 HA -2.18 0.14 0.42 -0.75 4.29 1.92 2d1iB1 GLU 326 HB2 -1.05 0.12 0.07 -0.04 2.09 1.20 2d1iB1 GLU 326 HB3 -0.47 -0.01 0.06 -0.04 1.99 1.53 2d1iB1 GLU 326 HG2 -0.30 -0.04 -0.14 -0.04 2.34 1.82 2d1iB1 GLU 326 HG3 -0.69 -0.02 0.05 -0.04 2.34 1.65 2d1iB1 ASP 327 H -0.33 0.11 -0.22 -0.55 8.40 7.41 2d1iB1 ASP 327 HA -0.16 0.10 0.44 -0.75 4.63 4.25 2d1iB1 ASP 327 HB2 -0.13 -0.02 0.04 -0.04 2.71 2.56 2d1iB1 ASP 327 HB3 -0.09 0.06 -0.06 -0.04 2.70 2.58 2d1iB1 ASP 328 H -0.19 0.08 -0.26 -0.55 8.40 7.48 2d1iB1 ASP 328 HA -0.02 0.09 0.49 -0.75 4.63 4.43 2d1iB1 ASP 328 HB2 -0.13 0.12 0.12 -0.04 2.71 2.78 2d1iB1 ASP 328 HB3 -0.03 0.12 0.09 -0.04 2.70 2.84 2d1iB1 PHE 329 H -0.13 0.40 -0.24 -0.55 8.34 7.82 2d1iB1 PHE 329 HA 0.05 0.05 0.30 -0.75 4.62 4.27 2d1iB1 PHE 329 HB2 0.04 0.08 0.02 -0.04 3.15 3.25 2d1iB1 PHE 329 HB3 -0.37 0.09 0.12 -0.04 3.06 2.86 2d1iB1 PHE 329 HD2 0.04 0.02 -0.07 -0.04 7.28 7.23 2d1iB1 PHE 329 HE2 0.13 0.00 -0.08 -0.04 7.38 7.39 2d1iB1 PHE 329 HZ 0.17 -0.05 -0.10 -0.04 7.32 7.29 2d1iB1 ASN 330 H -0.12 0.58 -0.10 -0.55 8.53 8.35 2d1iB1 ASN 330 HA -0.26 0.00 0.45 -0.75 4.76 4.20 2d1iB1 ASN 330 HB2 -0.11 0.06 0.15 -0.04 2.88 2.94 2d1iB1 ASN 330 HB3 -0.10 -0.04 0.01 -0.04 2.79 2.62 2d1iB1 ASN 330 HD21 -0.08 -0.03 -0.07 -0.04 7.03 6.80 2d1iB1 ASN 330 HD22 -0.10 -0.04 -0.05 -0.04 7.74 7.51 2d1iB1 ASP 331 H -0.06 0.62 -0.13 -0.55 8.40 8.28 2d1iB1 ASP 331 HA -0.06 -0.01 0.49 -0.75 4.63 4.29 2d1iB1 ASP 331 HB2 -0.02 -0.00 0.13 -0.04 2.71 2.77 2d1iB1 ASP 331 HB3 0.02 0.12 0.15 -0.04 2.70 2.95 2d1iB1 TRP 332 H 0.12 0.55 -0.22 -0.55 7.97 7.87 2d1iB1 TRP 332 HA -0.11 0.01 0.44 -0.75 4.62 4.21 2d1iB1 TRP 332 HB2 -0.06 0.03 0.04 -0.04 3.23 3.20 2d1iB1 TRP 332 HB3 -0.16 0.11 0.12 -0.04 3.23 3.26 2d1iB1 TRP 332 HD1 -0.20 -0.05 -0.04 -0.04 7.22 6.88 2d1iB1 TRP 332 HE1 -2.22 0.05 -0.11 -0.04 10.20 7.88 2d1iB1 TRP 332 HE3 -0.31 0.07 -0.16 -0.04 7.59 7.15 2d1iB1 TRP 332 HZ2 -0.51 0.03 -0.15 -0.04 7.44 6.77 2d1iB1 TRP 332 HZ3 0.07 -0.04 -0.13 -0.04 7.13 6.99 2d1iB1 TRP 332 HH2 -0.02 -0.02 -0.16 -0.04 7.19 6.96 2d1iB1 CYS 333 H -0.18 0.60 -0.08 -0.55 8.50 8.29 2d1iB1 CYS 333 HA -0.59 -0.01 0.42 -0.75 4.58 3.64 2d1iB1 CYS 333 HB2 -0.29 0.16 0.17 -0.04 2.97 2.97 2d1iB1 CYS 333 HB3 -0.24 -0.07 -0.01 -0.04 2.97 2.60 2d1iB1 GLN 334 H -0.20 0.50 -0.20 -0.55 8.47 8.03 2d1iB1 GLN 334 HA -0.17 -0.00 0.49 -0.75 4.36 3.92 2d1iB1 GLN 334 HB2 -0.11 -0.05 0.09 -0.04 2.15 2.04 2d1iB1 GLN 334 HB3 -0.12 -0.01 0.10 -0.04 2.02 1.95 2d1iB1 GLN 334 HG2 -0.11 0.22 0.25 -0.04 2.40 2.72 2d1iB1 GLN 334 HG3 -0.09 -0.01 -0.04 -0.04 2.39 2.21 2d1iB1 GLN 334 HE21 -0.04 -0.04 0.00 -0.04 6.97 6.85 2d1iB1 GLN 334 HE22 -0.04 0.04 0.03 -0.04 7.69 7.69 2d1iB1 GLN 335 H -0.27 0.44 -0.24 -0.55 8.47 7.86 2d1iB1 GLN 335 HA -0.17 0.03 0.57 -0.75 4.36 4.04 2d1iB1 GLN 335 HB2 -0.32 0.13 0.17 -0.04 2.15 2.09 2d1iB1 GLN 335 HB3 -0.17 -0.02 0.01 -0.04 2.02 1.80 2d1iB1 GLN 335 HG2 -0.06 -0.05 0.03 -0.04 2.40 2.29 2d1iB1 GLN 335 HG3 -0.09 0.13 0.08 -0.04 2.39 2.47 2d1iB1 GLN 335 HE21 0.12 -0.10 -0.00 -0.04 6.97 6.95 2d1iB1 GLN 335 HE22 0.02 0.17 -0.27 -0.04 7.69 7.57 2d1iB1 VAL 336 H -0.66 0.49 -0.12 -0.55 8.24 7.40 2d1iB1 VAL 336 HA -0.42 0.05 0.49 -0.75 4.13 3.50 2d1iB1 VAL 336 HB -0.68 0.09 0.13 -0.04 2.12 1.62 2d1iB1 VAL 336 HG13 -0.29 -0.02 -0.13 -0.04 0.97 0.49 2d1iB1 VAL 336 HG23 -1.55 0.05 -0.04 -0.04 0.95 -0.63 2d1iB1 LYS 337 H -0.29 0.48 -0.14 -0.55 8.42 7.91 2d1iB1 LYS 337 HA -0.17 0.02 0.43 -0.75 4.32 3.85 2d1iB1 LYS 337 HB2 -0.16 0.09 0.16 -0.04 1.87 1.93 2d1iB1 LYS 337 HB3 -0.12 -0.04 0.03 -0.04 1.79 1.62 2d1iB1 LYS 337 HG2 -0.12 -0.04 0.04 -0.04 1.46 1.30 2d1iB1 LYS 337 HG3 -0.19 0.19 0.08 -0.04 1.46 1.50 2d1iB1 LYS 337 HD2 -0.11 -0.00 -0.02 -0.04 1.69 1.51 2d1iB1 LYS 337 HD3 -0.09 -0.03 -0.00 -0.04 1.68 1.52 2d1iB1 LYS 337 HE2 -0.10 -0.01 -0.05 -0.04 2.99 2.79 2d1iB1 LYS 337 HE3 -0.12 -0.01 -0.12 -0.04 2.99 2.69 2d1iB1 LYS 338 H -0.18 0.45 -0.24 -0.55 8.42 7.90 2d1iB1 LYS 338 HA -0.11 -0.01 0.37 -0.75 4.32 3.81 2d1iB1 LYS 338 HB2 -0.12 0.15 0.17 -0.04 1.87 2.04 2d1iB1 LYS 338 HB3 -0.14 0.14 0.07 -0.04 1.79 1.82 2d1iB1 LYS 338 HG2 -0.10 -0.05 0.03 -0.04 1.46 1.30 2d1iB1 LYS 338 HG3 -0.08 -0.05 0.06 -0.04 1.46 1.35 2d1iB1 LYS 338 HD2 -0.07 0.05 -0.01 -0.04 1.69 1.62 2d1iB1 LYS 338 HD3 -0.04 -0.06 -0.00 -0.04 1.68 1.54 2d1iB1 LYS 338 HE2 -0.07 0.09 -0.02 -0.04 2.99 2.94 2d1iB1 LYS 338 HE3 -0.04 -0.01 -0.02 -0.04 2.99 2.87 2d1iB1 LEU 339 H -0.21 0.37 -0.51 -0.55 8.37 7.47 2d1iB1 LEU 339 HA -0.22 0.07 0.64 -0.75 4.35 4.09 2d1iB1 LEU 339 HB2 -0.24 -0.07 0.17 -0.04 1.64 1.45 2d1iB1 LEU 339 HB3 -0.25 0.02 0.05 -0.04 1.64 1.43 2d1iB1 LEU 339 HG -0.27 0.15 0.17 -0.04 1.64 1.65 2d1iB1 LEU 339 HD13 -0.29 -0.03 -0.02 -0.04 0.93 0.55 2d1iB1 LEU 339 HD23 -0.15 -0.02 -0.01 -0.04 0.89 0.66 2d1iB1 SER 340 H -0.15 0.44 -0.54 -0.55 8.46 7.67 2d1iB1 SER 340 HA -0.12 0.07 0.72 -0.75 4.49 4.40 2d1iB1 SER 340 HB2 -0.12 0.00 0.14 -0.04 3.95 3.93 2d1iB1 SER 340 HB3 -0.10 0.10 0.15 -0.04 3.93 4.04 2d1iB1 LEU 341 H -0.13 0.13 -0.78 -0.55 8.37 7.05 2d1iB1 LEU 341 HA -0.07 0.15 0.62 -0.75 4.35 4.30 2d1iB1 LEU 341 HB2 -0.08 0.05 -0.15 -0.04 1.64 1.43 2d1iB1 LEU 341 HB3 -0.08 -0.08 0.17 -0.04 1.64 1.61 2d1iB1 LEU 341 HG -0.05 0.02 0.03 -0.04 1.64 1.60 2d1iB1 LEU 341 HD13 -0.04 -0.04 0.07 -0.04 0.93 0.88 2d1iB1 LEU 341 HD23 -0.04 0.04 0.06 -0.04 0.89 0.90 2d1iB1 LEU 342 H -0.06 0.07 0.11 -0.55 8.37 7.94 2d1iB1 LEU 342 HA -0.04 0.01 0.31 -0.75 4.35 3.88 2d1iB1 LEU 342 HB2 -0.11 0.20 -0.10 -0.04 1.64 1.59 2d1iB1 LEU 342 HB3 -0.04 -0.24 0.25 -0.04 1.64 1.57 2d1iB1 LEU 342 HG -0.08 0.00 0.00 -0.04 1.64 1.53 2d1iB1 LEU 342 HD13 -0.11 0.02 -0.02 -0.04 0.93 0.78 2d1iB1 LEU 342 HD23 -0.00 -0.01 0.05 -0.04 0.89 0.89 2d1iB1 GLY 343 H -0.02 0.11 0.14 -0.55 8.43 8.12 2d1iB1 GLY 343 HA2 -0.02 0.08 0.53 -0.51 4.01 4.09 2d1iB1 GLY 343 HA3 -0.01 -0.05 0.39 -0.51 4.01 3.83 2d1iB1 GLY 344 H -0.06 0.27 -0.59 -0.55 8.43 7.51 2d1iB1 GLY 344 HA2 -0.06 -0.04 0.38 -0.51 4.01 3.78 2d1iB1 GLY 344 HA3 -0.05 0.26 0.82 -0.51 4.01 4.53 2d1iB1 ALA 345 H -0.09 0.08 -0.10 -0.55 8.40 7.75 2d1iB1 ALA 345 HA -0.07 -0.07 0.17 -0.75 4.34 3.61 2d1iB1 ALA 345 HB3 -0.07 0.04 0.03 -0.04 1.41 1.37 2d1iB1 LEU 346 H -0.15 0.04 -0.01 -0.55 8.37 7.71 2d1iB1 LEU 346 HA -0.08 0.08 0.31 -0.75 4.35 3.91 2d1iB1 LEU 346 HB2 -0.37 -0.10 -0.00 -0.04 1.64 1.13 2d1iB1 LEU 346 HB3 -0.11 0.13 -0.19 -0.04 1.64 1.43 2d1iB1 LEU 346 HG -0.13 -0.04 -0.01 -0.04 1.64 1.42 2d1iB1 LEU 346 HD13 -0.29 -0.03 -0.04 -0.04 0.93 0.54 2d1iB1 LEU 346 HD23 -0.01 0.04 -0.00 -0.04 0.89 0.88 2d1iB1 PRO 347 HA -0.14 0.07 0.74 -0.51 4.44 4.60 2d1iB1 PRO 347 HB2 -0.12 0.02 -0.03 -0.04 2.28 2.11 2d1iB1 PRO 347 HB3 -0.26 0.13 0.13 -0.04 2.02 1.98 2d1iB1 PRO 347 HG2 -0.10 0.03 0.08 -0.04 2.03 2.00 2d1iB1 PRO 347 HG3 -0.14 0.20 0.09 -0.04 2.03 2.14 2d1iB1 PRO 347 HD2 -0.06 0.08 0.19 -0.04 3.68 3.85 2d1iB1 PRO 347 HD3 -0.08 0.06 0.19 -0.04 3.65 3.78 2d1iB1 MET 348 H -0.17 0.14 0.14 -0.55 8.47 8.03 2d1iB1 MET 348 HA 0.20 0.15 0.72 -0.75 4.52 4.83 2d1iB1 MET 348 HB2 0.13 0.02 -0.03 -0.04 2.15 2.22 2d1iB1 MET 348 HB3 -0.23 -0.02 0.05 -0.04 2.03 1.79 2d1iB1 MET 348 HG2 0.07 0.01 0.05 -0.04 2.63 2.71 2d1iB1 MET 348 HG3 0.09 0.03 0.01 -0.04 2.56 2.64 2d1iB1 MET 348 HE3 0.16 0.02 -0.20 -0.04 2.10 2.04 2d1iB1 PHE 349 H -0.43 0.15 0.01 -0.55 8.34 7.52 2d1iB1 PHE 349 HA 0.06 0.26 0.62 -0.75 4.62 4.81 2d1iB1 PHE 349 HB2 0.11 0.03 -0.20 -0.04 3.15 3.05 2d1iB1 PHE 349 HB3 0.09 0.06 -0.17 -0.04 3.06 3.00 2d1iB1 PHE 349 HD2 0.12 0.00 -0.38 -0.04 7.28 6.98 2d1iB1 PHE 349 HE2 0.11 0.00 -0.13 -0.04 7.38 7.32 2d1iB1 PHE 349 HZ 0.22 0.04 -0.10 -0.04 7.32 7.43 2d1iB1 GLU 350 H 0.21 0.69 0.32 -0.55 8.60 9.27 2d1iB1 GLU 350 HA 0.00 0.17 0.94 -0.75 4.29 4.66 2d1iB1 GLU 350 HB2 0.03 0.03 -0.03 -0.04 2.09 2.09 2d1iB1 GLU 350 HB3 0.01 0.02 -0.04 -0.04 1.99 1.94 2d1iB1 GLU 350 HG2 0.11 0.04 0.17 -0.04 2.34 2.61 2d1iB1 GLU 350 HG3 0.05 -0.06 -0.09 -0.04 2.34 2.20 2d1iB1 LEU 351 H 0.02 0.20 0.14 -0.55 8.37 8.18 2d1iB1 LEU 351 HA 0.15 0.30 1.13 -0.75 4.35 5.17 2d1iB1 LEU 351 HB2 0.10 0.02 0.08 -0.04 1.64 1.79 2d1iB1 LEU 351 HB3 0.14 -0.00 0.02 -0.04 1.64 1.76 2d1iB1 LEU 351 HG -0.11 0.00 0.01 -0.04 1.64 1.50 2d1iB1 LEU 351 HD13 -0.06 -0.01 -0.05 -0.04 0.93 0.76 2d1iB1 LEU 351 HD23 -0.21 0.04 0.02 -0.04 0.89 0.69 2d1iB1 VAL 352 H 0.10 0.60 0.30 -0.55 8.24 8.68 2d1iB1 VAL 352 HA 0.03 0.16 0.82 -0.75 4.13 4.39 2d1iB1 VAL 352 HB 0.03 0.03 0.05 -0.04 2.12 2.19 2d1iB1 VAL 352 HG13 0.04 0.01 -0.29 -0.04 0.97 0.68 2d1iB1 VAL 352 HG23 0.06 -0.02 -0.30 -0.04 0.95 0.64 2d1iB1 GLU 353 H 0.03 0.20 0.16 -0.55 8.60 8.44 2d1iB1 GLU 353 HA 0.06 0.02 0.57 -0.75 4.29 4.18 2d1iB1 GLU 353 HB2 0.03 0.04 0.11 -0.04 2.09 2.23 2d1iB1 GLU 353 HB3 0.02 0.03 0.17 -0.04 1.99 2.17 2d1iB1 GLU 353 HG2 0.03 0.04 -0.01 -0.04 2.34 2.35 2d1iB1 GLU 353 HG3 0.03 0.02 -0.20 -0.04 2.34 2.14 2d1iB1 GLN 354 H 0.03 0.27 0.08 -0.55 8.47 8.31 2d1iB1 GLN 354 HA 0.03 0.04 0.47 -0.75 4.36 4.15 2d1iB1 GLN 354 HB2 0.02 0.02 0.05 -0.04 2.15 2.19 2d1iB1 GLN 354 HB3 0.02 0.03 -0.18 -0.04 2.02 1.86 2d1iB1 GLN 354 HG2 0.02 -0.08 -0.09 -0.04 2.40 2.21 2d1iB1 GLN 354 HG3 0.01 0.09 -0.30 -0.04 2.39 2.15 2d1iB1 GLN 354 HE21 0.01 0.02 -0.06 -0.04 6.97 6.91 2d1iB1 GLN 354 HE22 0.01 -0.03 -0.06 -0.04 7.69 7.57 2d1iB1 GLN 355 H 0.01 0.13 0.00 -0.55 8.47 8.07 2d1iB1 GLN 355 HA 0.00 0.12 0.22 -0.75 4.36 3.95 2d1iB1 GLN 355 HB2 0.02 -0.04 -0.14 -0.04 2.15 1.94 2d1iB1 GLN 355 HB3 -0.01 -0.07 -0.06 -0.04 2.02 1.84 2d1iB1 GLN 355 HG2 0.00 0.01 0.18 -0.04 2.40 2.55 2d1iB1 GLN 355 HG3 0.02 0.04 -0.03 -0.04 2.39 2.38 2d1iB1 GLN 355 HE21 -0.00 0.01 -0.03 -0.04 6.97 6.91 2d1iB1 GLN 355 HE22 -0.01 -0.00 -0.01 -0.04 7.69 7.63 2d1iB1 PRO 356 HA -0.05 -0.08 0.13 -0.51 4.44 3.93 2d1iB1 PRO 356 HB2 -0.00 0.10 0.12 -0.04 2.28 2.46 2d1iB1 PRO 356 HB3 -0.01 0.08 0.02 -0.04 2.02 2.07 2d1iB1 PRO 356 HG2 0.01 0.06 0.02 -0.04 2.03 2.08 2d1iB1 PRO 356 HG3 0.01 0.09 0.05 -0.04 2.03 2.13 2d1iB1 PRO 356 HD2 0.01 -0.41 0.15 -0.04 3.68 3.39 2d1iB1 PRO 356 HD3 0.01 0.16 0.12 -0.04 3.65 3.91 2d1iB1 SER 357 H -0.15 0.01 -0.22 -0.55 8.46 7.56 2d1iB1 SER 357 HA -0.07 0.15 0.39 -0.75 4.49 4.21 2d1iB1 SER 357 HB2 -0.22 0.03 0.01 -0.04 3.95 3.73 2d1iB1 SER 357 HB3 -0.16 0.02 0.05 -0.04 3.93 3.80 2d1iB1 HIS 358 H -0.34 -0.10 -0.29 -0.55 8.41 7.13 2d1iB1 HIS 358 HA 0.01 0.14 0.30 -0.75 4.63 4.32 2d1iB1 HIS 358 HB2 0.01 0.01 -0.01 -0.04 3.26 3.23 2d1iB1 HIS 358 HB3 0.01 0.12 0.18 -0.04 3.20 3.47 2d1iB1 HIS 358 HD2 0.01 0.20 -0.26 -0.04 6.97 6.87 2d1iB1 HIS 358 HE1 0.01 0.03 0.00 -0.04 7.75 7.75 2d1iB1 LEU 359 H -0.06 0.22 0.05 -0.55 8.37 8.03 2d1iB1 LEU 359 HA 0.03 0.07 0.55 -0.75 4.35 4.25 2d1iB1 LEU 359 HB2 0.08 0.13 -0.12 -0.04 1.64 1.68 2d1iB1 LEU 359 HB3 0.16 -0.05 -0.05 -0.04 1.64 1.65 2d1iB1 LEU 359 HG 0.05 0.20 -0.43 -0.04 1.64 1.42 2d1iB1 LEU 359 HD13 0.03 -0.01 -0.06 -0.04 0.93 0.84 2d1iB1 LEU 359 HD23 0.05 -0.02 -0.05 -0.04 0.89 0.82 2d1iB1 ALA 360 H 0.00 0.13 -0.02 -0.55 8.40 7.96 2d1iB1 ALA 360 HA 0.02 0.20 0.75 -0.75 4.34 4.55 2d1iB1 ALA 360 HB3 0.00 -0.02 0.13 -0.04 1.41 1.49 2d1iB1 CYS 361 H 0.01 0.04 0.10 -0.55 8.50 8.10 2d1iB1 CYS 361 HA 0.01 0.24 0.44 -0.75 4.58 4.52 2d1iB1 CYS 361 HB2 0.01 -0.64 0.24 -0.04 2.97 2.53 2d1iB1 CYS 361 HB3 0.00 0.17 -0.05 -0.04 2.97 3.05 2d1iB1 PRO 362 HA 0.00 -0.20 0.48 -0.51 4.44 4.21 2d1iB1 PRO 362 HB2 -0.02 0.07 0.13 -0.04 2.28 2.41 2d1iB1 PRO 362 HB3 -0.00 -0.02 0.12 -0.04 2.02 2.08 2d1iB1 PRO 362 HG2 -0.03 0.11 0.21 -0.04 2.03 2.28 2d1iB1 PRO 362 HG3 -0.01 0.04 0.13 -0.04 2.03 2.15 2d1iB1 PRO 362 HD2 -0.02 0.13 0.21 -0.04 3.68 3.96 2d1iB1 PRO 362 HD3 -0.01 0.23 0.61 -0.04 3.65 4.45 2d1iB1 ASP 363 H 0.00 -0.00 0.18 -0.55 8.40 8.03 2d1iB1 ASP 363 HA -0.01 0.16 0.35 -0.75 4.63 4.38 2d1iB1 ASP 363 HB2 -0.01 0.02 0.19 -0.04 2.71 2.87 2d1iB1 ASP 363 HB3 -0.01 0.14 -0.11 -0.04 2.70 2.68 2d1iB1 VAL 364 H 0.01 -0.06 0.19 -0.55 8.24 7.83 2d1iB1 VAL 364 HA 0.02 0.23 0.91 -0.75 4.13 4.53 2d1iB1 VAL 364 HB 0.02 -0.12 0.14 -0.04 2.12 2.11 2d1iB1 VAL 364 HG13 0.03 0.03 -0.18 -0.04 0.97 0.81 2d1iB1 VAL 364 HG23 0.02 0.02 -0.04 -0.04 0.95 0.91 2d1iB1 LEU 365 H 0.02 0.26 0.20 -0.55 8.37 8.31 2d1iB1 LEU 365 HA 0.03 0.10 0.73 -0.75 4.35 4.46 2d1iB1 LEU 365 HB2 0.03 0.01 0.01 -0.04 1.64 1.64 2d1iB1 LEU 365 HB3 0.03 0.03 -0.00 -0.04 1.64 1.66 2d1iB1 LEU 365 HG 0.02 -0.03 -0.25 -0.04 1.64 1.34 2d1iB1 LEU 365 HD13 0.02 -0.02 -0.24 -0.04 0.93 0.64 2d1iB1 LEU 365 HD23 0.02 0.05 0.00 -0.04 0.89 0.92 2d1iB1 ASN 366 H 0.05 0.22 0.14 -0.55 8.53 8.39 2d1iB1 ASN 366 HA 0.04 0.17 0.90 -0.75 4.76 5.11 2d1iB1 ASN 366 HB2 0.06 0.06 0.01 -0.04 2.88 2.97 2d1iB1 ASN 366 HB3 0.06 0.00 -0.06 -0.04 2.79 2.75 2d1iB1 ASN 366 HD21 0.04 -0.00 -0.22 -0.04 7.03 6.81 2d1iB1 ASN 366 HD22 0.06 0.02 -0.30 -0.04 7.74 7.48 2d1iB1 LEU 367 H 0.05 0.29 0.17 -0.55 8.37 8.33 2d1iB1 LEU 367 HA 0.11 0.13 0.30 -0.75 4.35 4.14 2d1iB1 LEU 367 HB2 0.10 0.04 -0.04 -0.04 1.64 1.70 2d1iB1 LEU 367 HB3 0.07 0.23 0.08 -0.04 1.64 1.98 2d1iB1 LEU 367 HG 0.05 -0.05 -0.18 -0.04 1.64 1.42 2d1iB1 LEU 367 HD13 0.05 0.01 -0.25 -0.04 0.93 0.70 2d1iB1 LEU 367 HD23 0.04 -0.01 -0.06 -0.04 0.89 0.82 2d1iB1 SER 368 H 0.04 0.08 0.11 -0.55 8.46 8.15 2d1iB1 SER 368 HA 0.04 0.08 0.22 -0.75 4.49 4.08 2d1iB1 SER 368 HB2 0.18 0.06 0.20 -0.04 3.95 4.35 2d1iB1 SER 368 HB3 0.15 0.03 0.13 -0.04 3.93 4.20 2d1iB1 LEU 369 H 0.03 0.17 0.10 -0.55 8.37 8.11 2d1iB1 LEU 369 HA 0.03 0.08 0.93 -0.75 4.35 4.63 2d1iB1 LEU 369 HB2 0.02 -0.02 0.02 -0.04 1.64 1.63 2d1iB1 LEU 369 HB3 0.04 -0.01 -0.19 -0.04 1.64 1.44 2d1iB1 LEU 369 HG 0.02 0.21 -0.02 -0.04 1.64 1.80 2d1iB1 LEU 369 HD13 0.03 -0.02 -0.01 -0.04 0.93 0.88 2d1iB1 LEU 369 HD23 0.02 0.00 0.10 -0.04 0.89 0.98 2d1iB1 ASP 370 H 0.00 0.07 0.06 -0.55 8.40 7.98 2d1iB1 ASP 370 HA -0.01 0.11 0.54 -0.75 4.63 4.53 2d1iB1 ASP 370 HB2 -0.01 0.01 0.13 -0.04 2.71 2.79 2d1iB1 ASP 370 HB3 -0.02 0.00 0.08 -0.04 2.70 2.73 2d1iB1 SER 371 H -0.00 0.09 0.10 -0.55 8.46 8.10 2d1iB1 SER 371 HA 0.00 0.16 0.55 -0.75 4.49 4.45 2d1iB1 SER 371 HB2 0.00 0.02 0.03 -0.04 3.95 3.96 2d1iB1 SER 371 HB3 0.00 0.04 0.11 -0.04 3.93 4.04 2d1iB1 SER 372 H 0.01 0.06 0.10 -0.55 8.46 8.09 2d1iB1 SER 372 HA 0.01 0.01 0.44 -0.75 4.49 4.19 2d1iB1 SER 372 HB2 0.01 0.06 0.06 -0.04 3.95 4.03 2d1iB1 SER 372 HB3 0.01 0.05 0.06 -0.04 3.93 4.00 2d1iB1 ASP 373 H 0.01 -0.01 -0.18 -0.55 8.40 7.68 2d1iB1 ASP 373 HA 0.01 -0.00 0.13 -0.75 4.63 4.02 2d1iB1 ASP 373 HB2 0.02 0.31 -0.22 -0.04 2.71 2.78 2d1iB1 ASP 373 HB3 0.02 0.01 0.09 -0.04 2.70 2.78