============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 49 rings ring int. center anis. iso. PHE 5 1.000 26.682 33.258 17.184 -99.200 -91.000 TYR 6 0.840 33.158 37.329 12.457 -99.200 -91.000 TRP 15 1.040 38.097 29.041 14.426 -99.200 -91.000 TRP6 15 1.020 38.290 28.943 16.781 -99.200 -91.000 TYR 21 0.840 33.776 36.882 21.688 -99.200 -91.000 TYR 32 0.840 43.529 21.811 23.706 -99.200 -91.000 PHE 39 1.000 39.834 44.778 20.916 -99.200 -91.000 PHE 56 1.000 27.908 18.030 23.296 -99.200 -91.000 HIS 61 0.900 35.427 11.738 23.979 -99.200 -91.000 TYR 66 0.840 26.655 19.194 33.229 -99.200 -91.000 HIS 74 0.900 30.726 27.581 41.984 -99.200 -91.000 HIS 77 0.900 39.737 34.456 44.177 -99.200 -91.000 PHE 87 1.000 30.992 31.854 20.898 -99.200 -91.000 PHE 96 1.000 25.085 22.324 22.362 -99.200 -91.000 TYR 100 0.840 32.797 28.191 18.479 -99.200 -91.000 HIS 104 0.900 42.447 38.521 30.414 -99.200 -91.000 HIS 123 0.900 59.629 39.744 40.918 -99.200 -91.000 PHE 126 1.000 51.276 39.988 43.674 -99.200 -91.000 TYR 129 0.840 47.904 37.211 49.160 -99.200 -91.000 TYR 137 0.840 36.028 31.519 44.242 -99.200 -91.000 HIS 139 0.900 41.668 23.768 48.379 -99.200 -91.000 HIS 145 0.900 44.313 22.647 39.306 -99.200 -91.000 PHE 166 1.000 39.696 25.331 37.875 -99.200 -91.000 TYR 176 0.840 63.967 14.007 34.886 -99.200 -91.000 TRP 181 1.040 59.136 15.419 37.899 -99.200 -91.000 TRP6 181 1.020 60.336 16.758 36.355 -99.200 -91.000 TYR 182 0.840 55.537 20.829 39.540 -99.200 -91.000 TRP 191 1.040 50.417 4.988 49.134 -99.200 -91.000 TRP6 191 1.020 52.010 6.396 50.163 -99.200 -91.000 HIS 193 0.900 38.454 6.964 48.999 -99.200 -91.000 TYR 194 0.840 41.738 11.929 44.020 -99.200 -91.000 TRP 201 1.040 53.193 17.025 47.648 -99.200 -91.000 TRP6 201 1.020 54.427 16.202 49.495 -99.200 -91.000 PHE 217 1.000 59.598 16.294 46.874 -99.200 -91.000 HIS 222 0.900 53.908 6.885 38.796 -99.200 -91.000 TYR 252 0.840 57.692 0.166 48.244 -99.200 -91.000 PHE 264 1.000 61.003 20.789 54.865 -99.200 -91.000 PHE 268 1.000 63.432 23.878 50.680 -99.200 -91.000 HIS 299 0.900 54.037 31.204 57.642 -99.200 -91.000 TYR 301 0.840 57.196 33.702 52.081 -99.200 -91.000 PHE 302 1.000 52.069 33.709 51.522 -99.200 -91.000 TYR 305 0.840 52.626 40.687 48.638 -99.200 -91.000 HIS 306 0.900 45.894 37.403 55.822 -99.200 -91.000 TYR 317 0.840 31.135 22.479 40.927 -99.200 -91.000 PHE 321 1.000 28.809 17.288 37.148 -99.200 -91.000 TRP 331 1.040 26.237 12.630 30.710 -99.200 -91.000 TRP6 331 1.020 26.396 13.690 32.822 -99.200 -91.000 TYR 336 0.840 20.535 24.323 23.476 -99.200 -91.000 PHE 342 1.000 28.365 33.259 30.481 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r39A1 GLU 4 HA 0.02 -0.05 0.10 -0.75 4.29 3.60 1r39A1 GLU 4 HB2 0.02 0.01 0.10 -0.04 2.09 2.17 1r39A1 GLU 4 HB3 0.01 -0.04 0.06 -0.04 1.99 1.98 1r39A1 GLU 4 HG2 0.04 0.04 -0.22 -0.04 2.34 2.15 1r39A1 GLU 4 HG3 0.02 0.04 -0.01 -0.04 2.34 2.35 1r39A1 ARG 5 H 0.05 0.16 0.08 -0.55 8.46 8.20 1r39A1 ARG 5 HA 0.12 0.11 0.56 -0.75 4.34 4.37 1r39A1 ARG 5 HB2 0.08 -0.02 0.13 -0.04 1.90 2.05 1r39A1 ARG 5 HB3 0.08 -0.08 0.15 -0.04 1.80 1.91 1r39A1 ARG 5 HG2 0.23 0.20 -0.15 -0.04 1.67 1.91 1r39A1 ARG 5 HG3 0.22 0.02 0.05 -0.04 1.67 1.92 1r39A1 ARG 5 HD2 0.06 -0.02 0.03 -0.04 3.22 3.25 1r39A1 ARG 5 HD3 0.06 -0.09 0.01 -0.04 3.22 3.16 1r39A1 PRO 6 HA -0.01 0.05 0.42 -0.51 4.44 4.39 1r39A1 PRO 6 HB2 -0.31 -0.05 -0.10 -0.04 2.28 1.78 1r39A1 PRO 6 HB3 -0.14 -0.05 0.10 -0.04 2.02 1.89 1r39A1 PRO 6 HG2 -0.10 -0.01 0.06 -0.04 2.03 1.93 1r39A1 PRO 6 HG3 -0.03 0.13 0.10 -0.04 2.03 2.19 1r39A1 PRO 6 HD2 0.24 0.04 0.16 -0.04 3.68 4.08 1r39A1 PRO 6 HD3 0.11 0.25 0.34 -0.04 3.65 4.31 1r39A1 THR 7 H -0.03 0.07 0.16 -0.55 8.28 7.94 1r39A1 THR 7 HA 0.15 0.14 0.64 -0.75 4.39 4.57 1r39A1 THR 7 HB -0.01 -0.09 0.17 -0.04 4.32 4.36 1r39A1 THR 7 HG23 0.07 0.01 -0.12 -0.04 1.22 1.13 1r39A1 PHE 8 H 0.40 0.16 0.15 -0.55 8.34 8.49 1r39A1 PHE 8 HA 0.04 0.19 0.60 -0.75 4.62 4.70 1r39A1 PHE 8 HB2 0.03 -0.03 -0.03 -0.04 3.15 3.08 1r39A1 PHE 8 HB3 -0.00 -0.04 -0.22 -0.04 3.06 2.76 1r39A1 PHE 8 HD2 -0.05 0.06 -0.36 -0.04 7.28 6.88 1r39A1 PHE 8 HE2 -0.02 0.03 -0.18 -0.04 7.38 7.16 1r39A1 PHE 8 HZ 0.03 0.01 -0.11 -0.04 7.32 7.22 1r39A1 TYR 9 H 0.15 0.60 0.22 -0.55 8.29 8.71 1r39A1 TYR 9 HA 0.09 0.08 0.71 -0.75 4.56 4.68 1r39A1 TYR 9 HB2 0.05 -0.00 0.09 -0.04 3.06 3.16 1r39A1 TYR 9 HB3 0.03 0.01 -0.12 -0.04 2.98 2.86 1r39A1 TYR 9 HD2 0.01 0.03 -0.13 -0.04 7.15 7.02 1r39A1 TYR 9 HE2 0.01 0.09 -0.11 -0.04 6.85 6.80 1r39A1 ARG 10 H 0.15 0.11 0.15 -0.55 8.46 8.32 1r39A1 ARG 10 HA 0.01 0.39 1.05 -0.75 4.34 5.04 1r39A1 ARG 10 HB2 0.08 -0.03 -0.01 -0.04 1.90 1.90 1r39A1 ARG 10 HB3 0.08 -0.03 0.02 -0.04 1.80 1.83 1r39A1 ARG 10 HG2 0.08 0.02 -0.11 -0.04 1.67 1.61 1r39A1 ARG 10 HG3 0.09 -0.05 -0.08 -0.04 1.67 1.59 1r39A1 ARG 10 HD2 0.06 0.02 -0.06 -0.04 3.22 3.19 1r39A1 ARG 10 HD3 0.06 -0.01 -0.04 -0.04 3.22 3.19 1r39A1 GLN 11 H 0.10 0.41 0.32 -0.55 8.47 8.76 1r39A1 GLN 11 HA 0.10 0.03 0.47 -0.75 4.36 4.21 1r39A1 GLN 11 HB2 0.10 -0.03 0.07 -0.04 2.15 2.25 1r39A1 GLN 11 HB3 0.11 0.20 -0.21 -0.04 2.02 2.09 1r39A1 GLN 11 HG2 0.04 0.12 -0.09 -0.04 2.40 2.43 1r39A1 GLN 11 HG3 0.12 -0.07 -0.31 -0.04 2.39 2.09 1r39A1 GLN 11 HE21 0.08 -0.05 -0.09 -0.04 6.97 6.87 1r39A1 GLN 11 HE22 -0.21 0.05 -0.15 -0.04 7.69 7.34 1r39A1 GLU 12 H 0.10 0.22 0.13 -0.55 8.60 8.49 1r39A1 GLU 12 HA 0.18 0.32 0.97 -0.75 4.29 5.01 1r39A1 GLU 12 HB2 0.08 0.01 -0.10 -0.04 2.09 2.04 1r39A1 GLU 12 HB3 0.08 -0.00 0.11 -0.04 1.99 2.14 1r39A1 GLU 12 HG2 0.08 -0.10 -0.33 -0.04 2.34 1.95 1r39A1 GLU 12 HG3 0.10 0.02 -0.38 -0.04 2.34 2.04 1r39A1 LEU 13 H 0.32 0.75 0.18 -0.55 8.37 9.06 1r39A1 LEU 13 HA 0.07 0.12 0.95 -0.75 4.35 4.74 1r39A1 LEU 13 HB2 -0.02 0.03 0.06 -0.04 1.64 1.67 1r39A1 LEU 13 HB3 -0.03 0.03 0.00 -0.04 1.64 1.60 1r39A1 LEU 13 HG 0.05 -0.09 -0.40 -0.04 1.64 1.16 1r39A1 LEU 13 HD13 -0.19 0.02 -0.13 -0.04 0.93 0.59 1r39A1 LEU 13 HD23 0.02 0.07 -0.02 -0.04 0.89 0.91 1r39A1 ASN 14 H 0.06 0.19 0.10 -0.55 8.53 8.33 1r39A1 ASN 14 HA 0.05 0.04 0.33 -0.75 4.76 4.43 1r39A1 ASN 14 HB2 0.09 0.09 -0.26 -0.04 2.88 2.76 1r39A1 ASN 14 HB3 0.07 0.02 0.26 -0.04 2.79 3.10 1r39A1 ASN 14 HD21 0.02 0.02 0.03 -0.04 7.03 7.06 1r39A1 ASN 14 HD22 0.03 -0.01 0.04 -0.04 7.74 7.77 1r39A1 LYS 15 H 0.07 0.07 -0.18 -0.55 8.42 7.82 1r39A1 LYS 15 HA 0.05 -0.01 0.20 -0.75 4.32 3.80 1r39A1 THR 16 H 0.16 0.28 -0.73 -0.55 8.28 7.45 1r39A1 THR 16 HA 0.00 0.21 1.06 -0.75 4.39 4.91 1r39A1 THR 16 HB 0.42 0.07 0.02 -0.04 4.32 4.79 1r39A1 THR 16 HG23 -0.39 0.01 -0.12 -0.04 1.22 0.68 1r39A1 ILE 17 H -0.05 0.16 0.11 -0.55 8.25 7.92 1r39A1 ILE 17 HA 0.14 0.21 0.85 -0.75 4.18 4.62 1r39A1 ILE 17 HB -0.01 -0.02 0.12 -0.04 1.89 1.94 1r39A1 ILE 17 HG12 0.06 -0.00 -0.12 -0.04 1.49 1.38 1r39A1 ILE 17 HG13 0.03 -0.05 -0.09 -0.04 1.21 1.05 1r39A1 ILE 17 HG23 0.07 -0.01 -0.22 -0.04 0.93 0.73 1r39A1 ILE 17 HD13 0.02 0.00 -0.04 -0.04 0.88 0.82 1r39A1 TRP 18 H 0.34 0.83 0.42 -0.55 7.97 9.01 1r39A1 TRP 18 HA 0.23 0.14 0.89 -0.75 4.62 5.13 1r39A1 TRP 18 HB2 0.01 -0.01 0.06 -0.04 3.23 3.25 1r39A1 TRP 18 HB3 0.04 0.01 -0.11 -0.04 3.23 3.14 1r39A1 TRP 18 HD1 0.05 0.11 -0.13 -0.04 7.22 7.20 1r39A1 TRP 18 HE1 0.03 0.06 -0.10 -0.04 10.20 10.16 1r39A1 TRP 18 HE3 0.26 0.01 -0.18 -0.04 7.59 7.63 1r39A1 TRP 18 HZ2 0.03 -0.07 -0.26 -0.04 7.44 7.09 1r39A1 TRP 18 HZ3 0.21 0.00 -0.34 -0.04 7.13 6.96 1r39A1 TRP 18 HH2 0.05 0.13 -0.11 -0.04 7.19 7.22 1r39A1 GLU 19 H 0.26 0.25 0.00 -0.55 8.60 8.57 1r39A1 GLU 19 HA 0.05 0.31 0.79 -0.75 4.29 4.69 1r39A1 GLU 19 HB2 0.13 -0.05 -0.14 -0.04 2.09 1.98 1r39A1 GLU 19 HB3 0.18 -0.01 0.11 -0.04 1.99 2.23 1r39A1 GLU 19 HG2 0.16 0.02 -0.21 -0.04 2.34 2.26 1r39A1 GLU 19 HG3 0.12 0.00 -0.27 -0.04 2.34 2.15 1r39A1 VAL 20 H -0.16 0.49 0.12 -0.55 8.24 8.14 1r39A1 VAL 20 HA -0.32 0.20 0.80 -0.75 4.13 4.05 1r39A1 VAL 20 HB -0.11 0.02 -0.01 -0.04 2.12 1.98 1r39A1 VAL 20 HG13 0.12 -0.01 -0.40 -0.04 0.97 0.64 1r39A1 VAL 20 HG23 -0.09 0.08 -0.21 -0.04 0.95 0.69 1r39A1 PRO 21 HA -0.68 0.24 0.40 -0.51 4.44 3.88 1r39A1 PRO 21 HB2 -0.47 -0.10 0.00 -0.04 2.28 1.68 1r39A1 PRO 21 HB3 -0.53 0.05 0.03 -0.04 2.02 1.53 1r39A1 PRO 21 HG2 -0.75 0.08 -0.03 -0.04 2.03 1.29 1r39A1 PRO 21 HG3 -1.66 0.12 -0.09 -0.04 2.03 0.36 1r39A1 PRO 21 HD2 -1.12 0.08 0.09 -0.04 3.68 2.68 1r39A1 PRO 21 HD3 -1.84 0.15 0.05 -0.04 3.65 1.98 1r39A1 GLU 22 H -0.15 0.51 0.26 -0.55 8.60 8.68 1r39A1 GLU 22 HA 0.07 0.15 0.38 -0.75 4.29 4.14 1r39A1 GLU 22 HB2 -0.15 -0.02 -0.00 -0.04 2.09 1.87 1r39A1 GLU 22 HB3 -0.15 0.01 0.05 -0.04 1.99 1.87 1r39A1 GLU 22 HG2 -0.09 0.35 0.23 -0.04 2.34 2.79 1r39A1 GLU 22 HG3 -0.13 -0.07 0.03 -0.04 2.34 2.13 1r39A1 ARG 23 H -0.31 0.05 -0.36 -0.55 8.46 7.28 1r39A1 ARG 23 HA -0.26 0.07 0.29 -0.75 4.34 3.68 1r39A1 ARG 23 HB2 -0.36 -0.06 0.01 -0.04 1.90 1.45 1r39A1 ARG 23 HB3 -0.35 0.03 0.03 -0.04 1.80 1.47 1r39A1 ARG 23 HG2 -1.20 0.01 -0.14 -0.04 1.67 0.30 1r39A1 ARG 23 HG3 -1.29 -0.07 -0.36 -0.04 1.67 -0.10 1r39A1 ARG 23 HD2 -0.30 0.04 -0.05 -0.04 3.22 2.88 1r39A1 ARG 23 HD3 -0.38 0.07 -0.08 -0.04 3.22 2.80 1r39A1 TYR 24 H -0.30 0.37 -0.49 -0.55 8.29 7.32 1r39A1 TYR 24 HA -0.04 0.15 0.73 -0.75 4.56 4.65 1r39A1 TYR 24 HB2 0.00 0.08 -0.01 -0.04 3.06 3.10 1r39A1 TYR 24 HB3 0.03 -0.03 -0.17 -0.04 2.98 2.77 1r39A1 TYR 24 HD2 -0.12 0.05 -0.15 -0.04 7.15 6.89 1r39A1 TYR 24 HE2 -0.10 0.00 -0.15 -0.04 6.85 6.56 1r39A1 GLN 25 H 0.11 0.67 0.32 -0.55 8.47 9.03 1r39A1 GLN 25 HA 0.16 0.19 0.94 -0.75 4.36 4.90 1r39A1 GLN 25 HB2 0.18 0.02 0.02 -0.04 2.15 2.33 1r39A1 GLN 25 HB3 0.11 -0.10 0.05 -0.04 2.02 2.04 1r39A1 GLN 25 HG2 -0.03 0.15 -0.35 -0.04 2.40 2.12 1r39A1 GLN 25 HG3 0.02 -0.05 -0.06 -0.04 2.39 2.25 1r39A1 GLN 25 HE21 -0.37 -0.13 -0.00 -0.04 6.97 6.42 1r39A1 GLN 25 HE22 -0.11 0.66 -0.06 -0.04 7.69 8.14 1r39A1 ASN 26 H 0.10 0.14 0.13 -0.55 8.53 8.35 1r39A1 ASN 26 HA 0.05 0.03 0.33 -0.75 4.76 4.42 1r39A1 ASN 26 HB2 0.08 0.06 0.09 -0.04 2.88 3.08 1r39A1 ASN 26 HB3 0.03 0.02 0.11 -0.04 2.79 2.91 1r39A1 ASN 26 HD21 0.03 0.01 -0.07 -0.04 7.03 6.96 1r39A1 ASN 26 HD22 0.01 0.02 -0.09 -0.04 7.74 7.64 1r39A1 LEU 27 H 0.04 0.02 -0.15 -0.55 8.37 7.73 1r39A1 LEU 27 HA -0.08 0.29 0.48 -0.75 4.35 4.29 1r39A1 LEU 27 HB2 -0.11 -0.06 0.01 -0.04 1.64 1.43 1r39A1 LEU 27 HB3 -0.37 -0.03 -0.16 -0.04 1.64 1.04 1r39A1 LEU 27 HG -0.18 0.04 -0.21 -0.04 1.64 1.25 1r39A1 LEU 27 HD13 0.09 -0.00 -0.33 -0.04 0.93 0.65 1r39A1 LEU 27 HD23 -0.31 -0.01 -0.17 -0.04 0.89 0.36 1r39A1 SER 28 H -0.14 0.57 0.31 -0.55 8.46 8.66 1r39A1 SER 28 HA -0.10 0.15 0.82 -0.75 4.49 4.61 1r39A1 SER 28 HB2 -0.04 0.05 -0.10 -0.04 3.95 3.82 1r39A1 SER 28 HB3 -0.04 0.01 0.11 -0.04 3.93 3.97 1r39A1 PRO 29 HA -0.09 0.11 0.57 -0.51 4.44 4.52 1r39A1 PRO 29 HB2 -0.01 0.00 0.15 -0.04 2.28 2.38 1r39A1 PRO 29 HB3 0.02 0.05 0.09 -0.04 2.02 2.13 1r39A1 PRO 29 HG2 -0.02 -0.03 -0.02 -0.04 2.03 1.92 1r39A1 PRO 29 HG3 -0.12 0.06 -0.02 -0.04 2.03 1.91 1r39A1 PRO 29 HD2 -0.06 0.11 0.19 -0.04 3.68 3.88 1r39A1 PRO 29 HD3 -0.13 0.20 0.08 -0.04 3.65 3.75 1r39A1 VAL 30 H -0.01 0.70 0.49 -0.55 8.24 8.87 1r39A1 VAL 30 HA -0.00 0.21 1.03 -0.75 4.13 4.60 1r39A1 VAL 30 HB -0.00 -0.04 0.19 -0.04 2.12 2.23 1r39A1 VAL 30 HG13 -0.02 0.05 -0.04 -0.04 0.97 0.92 1r39A1 VAL 30 HG23 0.01 -0.01 -0.23 -0.04 0.95 0.67 1r39A1 GLY 31 H 0.04 0.09 0.02 -0.55 8.43 8.03 1r39A1 GLY 31 HA2 0.04 0.00 0.30 -0.51 4.01 3.84 1r39A1 GLY 31 HA3 0.06 0.24 1.00 -0.51 4.01 4.80 1r39A1 SER 32 H 0.04 0.32 0.27 -0.55 8.46 8.54 1r39A1 SER 32 HA -0.04 0.27 0.60 -0.75 4.49 4.57 1r39A1 SER 32 HB2 -0.14 -0.04 0.07 -0.04 3.95 3.79 1r39A1 SER 32 HB3 0.01 0.08 0.03 -0.04 3.93 4.00 1r39A1 GLY 33 H -0.53 0.36 0.17 -0.55 8.43 7.88 1r39A1 GLY 33 HA2 -0.25 0.10 0.38 -0.51 4.01 3.73 1r39A1 GLY 33 HA3 -0.60 0.06 0.46 -0.51 4.01 3.42 1r39A1 ALA 34 H -0.20 0.19 0.16 -0.55 8.40 8.00 1r39A1 ALA 34 HA -0.17 0.10 0.42 -0.75 4.34 3.94 1r39A1 ALA 34 HB3 -0.06 0.02 0.10 -0.04 1.41 1.42 1r39A1 TYR 35 H -0.46 -0.03 -0.28 -0.55 8.29 6.97 1r39A1 TYR 35 HA -0.13 0.13 0.54 -0.75 4.56 4.35 1r39A1 TYR 35 HB2 -0.09 0.04 -0.07 -0.04 3.06 2.91 1r39A1 TYR 35 HB3 -0.08 -0.00 0.02 -0.04 2.98 2.87 1r39A1 TYR 35 HD2 -0.06 -0.00 -0.17 -0.04 7.15 6.88 1r39A1 TYR 35 HE2 -0.02 0.03 -0.14 -0.04 6.85 6.68 1r39A1 GLY 36 H -0.85 0.06 -0.10 -0.55 8.43 6.99 1r39A1 GLY 36 HA2 -0.19 0.01 0.33 -0.51 4.01 3.65 1r39A1 GLY 36 HA3 -0.07 0.32 0.76 -0.51 4.01 4.51 1r39A1 SER 37 H -0.10 0.22 0.25 -0.55 8.46 8.28 1r39A1 SER 37 HA 0.08 0.11 0.84 -0.75 4.49 4.77 1r39A1 SER 37 HB2 0.20 -0.03 0.07 -0.04 3.95 4.15 1r39A1 SER 37 HB3 0.39 0.06 0.11 -0.04 3.93 4.45 1r39A1 VAL 38 H 0.23 0.63 0.31 -0.55 8.24 8.86 1r39A1 VAL 38 HA 0.39 0.28 1.01 -0.75 4.13 5.05 1r39A1 VAL 38 HB 0.15 -0.03 -0.14 -0.04 2.12 2.06 1r39A1 VAL 38 HG13 0.06 -0.01 -0.31 -0.04 0.97 0.68 1r39A1 VAL 38 HG23 0.23 -0.00 -0.38 -0.04 0.95 0.76 1r39A1 CYS 39 H 0.03 0.71 0.29 -0.55 8.50 8.98 1r39A1 CYS 39 HA -0.19 0.09 0.88 -0.75 4.58 4.61 1r39A1 CYS 39 HB2 -0.84 0.05 0.01 -0.04 2.97 2.14 1r39A1 CYS 39 HB3 -0.43 0.08 -0.17 -0.04 2.97 2.41 1r39A1 ALA 40 H -0.10 0.73 0.36 -0.55 8.40 8.84 1r39A1 ALA 40 HA -0.01 0.24 0.87 -0.75 4.34 4.69 1r39A1 ALA 40 HB3 -0.01 -0.01 0.12 -0.04 1.41 1.47 1r39A1 ALA 41 H 0.05 0.56 0.35 -0.55 8.40 8.81 1r39A1 ALA 41 HA 0.07 0.31 0.55 -0.75 4.34 4.51 1r39A1 ALA 41 HB3 0.08 -0.02 -0.26 -0.04 1.41 1.17 1r39A1 PHE 42 H 0.24 0.77 0.21 -0.55 8.34 9.01 1r39A1 PHE 42 HA 0.06 0.18 0.82 -0.75 4.62 4.93 1r39A1 PHE 42 HB2 0.02 0.01 -0.01 -0.04 3.15 3.13 1r39A1 PHE 42 HB3 0.03 -0.05 0.08 -0.04 3.06 3.08 1r39A1 PHE 42 HD2 0.02 0.01 -0.13 -0.04 7.28 7.14 1r39A1 PHE 42 HE2 0.00 0.11 -0.11 -0.04 7.38 7.34 1r39A1 PHE 42 HZ -0.00 0.01 -0.07 -0.04 7.32 7.22 1r39A1 ASP 43 H 0.02 0.73 0.13 -0.55 8.40 8.73 1r39A1 ASP 43 HA -0.09 0.15 0.65 -0.75 4.63 4.59 1r39A1 ASP 43 HB2 0.21 0.05 -0.09 -0.04 2.71 2.84 1r39A1 ASP 43 HB3 0.01 0.04 0.14 -0.04 2.70 2.85 1r39A1 THR 44 H -0.42 0.87 0.26 -0.55 8.28 8.43 1r39A1 THR 44 HA -0.78 0.08 0.34 -0.75 4.39 3.27 1r39A1 THR 44 HB -0.21 -0.03 0.12 -0.04 4.32 4.15 1r39A1 THR 44 HG23 -0.29 0.03 -0.01 -0.04 1.22 0.91 1r39A1 LYS 45 H -0.26 -0.05 -0.47 -0.55 8.42 7.09 1r39A1 LYS 45 HA -0.13 0.21 0.76 -0.75 4.32 4.41 1r39A1 LYS 45 HB2 -0.16 -0.02 0.01 -0.04 1.87 1.65 1r39A1 LYS 45 HB3 -0.13 -0.10 0.06 -0.04 1.79 1.58 1r39A1 LYS 45 HG2 -0.06 0.05 -0.30 -0.04 1.46 1.12 1r39A1 LYS 45 HG3 -0.07 0.01 -0.01 -0.04 1.46 1.34 1r39A1 LYS 45 HD2 -0.07 -0.03 -0.03 -0.04 1.69 1.52 1r39A1 LYS 45 HD3 -0.02 -0.00 -0.05 -0.04 1.68 1.57 1r39A1 LYS 45 HE2 -0.02 0.03 -0.07 -0.04 2.99 2.89 1r39A1 LYS 45 HE3 -0.03 -0.02 -0.03 -0.04 2.99 2.86 1r39A1 THR 46 H -0.09 -0.01 -0.02 -0.55 8.28 7.61 1r39A1 THR 46 HA -0.04 0.18 0.49 -0.75 4.39 4.26 1r39A1 THR 46 HB -0.04 0.04 0.05 -0.04 4.32 4.33 1r39A1 THR 46 HG23 0.01 0.01 -0.01 -0.04 1.22 1.19 1r39A1 GLY 47 H -0.16 0.42 -0.11 -0.55 8.43 8.02 1r39A1 GLY 47 HA2 -0.07 0.02 0.24 -0.51 4.01 3.69 1r39A1 GLY 47 HA3 0.05 0.09 0.48 -0.51 4.01 4.12 1r39A1 LEU 48 H 0.00 -0.06 -0.30 -0.55 8.37 7.47 1r39A1 LEU 48 HA 0.13 0.19 0.68 -0.75 4.35 4.59 1r39A1 LEU 48 HB2 0.03 0.03 -0.16 -0.04 1.64 1.50 1r39A1 LEU 48 HB3 -0.09 0.01 0.09 -0.04 1.64 1.60 1r39A1 LEU 48 HG -0.05 -0.14 -0.13 -0.04 1.64 1.29 1r39A1 LEU 48 HD13 -0.33 0.00 -0.05 -0.04 0.93 0.51 1r39A1 LEU 48 HD23 -0.06 0.01 -0.22 -0.04 0.89 0.58 1r39A1 ARG 49 H 0.23 0.16 0.21 -0.55 8.46 8.51 1r39A1 ARG 49 HA 0.22 0.23 0.82 -0.75 4.34 4.85 1r39A1 ARG 49 HB2 0.13 0.01 0.20 -0.04 1.90 2.20 1r39A1 ARG 49 HB3 0.09 0.02 0.08 -0.04 1.80 1.94 1r39A1 ARG 49 HG2 0.11 -0.02 0.03 -0.04 1.67 1.76 1r39A1 ARG 49 HG3 0.05 -0.01 0.03 -0.04 1.67 1.70 1r39A1 ARG 49 HD2 0.18 0.03 -0.04 -0.04 3.22 3.35 1r39A1 ARG 49 HD3 0.00 -0.02 -0.05 -0.04 3.22 3.11 1r39A1 VAL 50 H 0.14 0.73 0.36 -0.55 8.24 8.92 1r39A1 VAL 50 HA 0.15 0.12 1.10 -0.75 4.13 4.75 1r39A1 VAL 50 HB 0.08 0.10 -0.06 -0.04 2.12 2.21 1r39A1 VAL 50 HG13 0.15 0.00 -0.41 -0.04 0.97 0.67 1r39A1 VAL 50 HG23 0.13 0.01 -0.30 -0.04 0.95 0.74 1r39A1 ALA 51 H 0.05 0.84 0.26 -0.55 8.40 8.99 1r39A1 ALA 51 HA 0.01 0.26 0.94 -0.75 4.34 4.80 1r39A1 ALA 51 HB3 0.00 -0.02 -0.06 -0.04 1.41 1.29 1r39A1 VAL 52 H 0.01 0.78 0.24 -0.55 8.24 8.72 1r39A1 VAL 52 HA 0.04 0.34 1.00 -0.75 4.13 4.74 1r39A1 VAL 52 HB 0.05 -0.07 0.03 -0.04 2.12 2.09 1r39A1 VAL 52 HG13 0.33 -0.00 -0.24 -0.04 0.97 1.02 1r39A1 VAL 52 HG23 -0.16 0.00 -0.32 -0.04 0.95 0.43 1r39A1 LYS 53 H 0.08 0.66 0.29 -0.55 8.42 8.90 1r39A1 LYS 53 HA 0.27 0.25 0.99 -0.75 4.32 5.08 1r39A1 LYS 53 HB2 0.05 -0.04 -0.11 -0.04 1.87 1.74 1r39A1 LYS 53 HB3 0.00 -0.05 0.11 -0.04 1.79 1.81 1r39A1 LYS 53 HG2 0.00 -0.02 -0.48 -0.04 1.46 0.93 1r39A1 LYS 53 HG3 0.14 0.09 -0.29 -0.04 1.46 1.37 1r39A1 LYS 53 HD2 -0.08 -0.02 -0.18 -0.04 1.69 1.37 1r39A1 LYS 53 HD3 -0.05 -0.01 -0.14 -0.04 1.68 1.43 1r39A1 LYS 53 HE2 0.07 0.06 -0.29 -0.04 2.99 2.78 1r39A1 LYS 53 HE3 0.15 -0.05 -0.27 -0.04 2.99 2.78 1r39A1 LYS 54 H -0.01 0.62 0.25 -0.55 8.42 8.73 1r39A1 LYS 54 HA -0.72 0.24 0.97 -0.75 4.32 4.05 1r39A1 LYS 54 HB2 -1.23 -0.02 -0.00 -0.04 1.87 0.58 1r39A1 LYS 54 HB3 -0.85 -0.07 0.19 -0.04 1.79 1.03 1r39A1 LYS 54 HG2 -0.63 0.02 -0.17 -0.04 1.46 0.64 1r39A1 LYS 54 HG3 -1.22 0.01 0.02 -0.04 1.46 0.22 1r39A1 LYS 54 HD2 -0.98 0.01 0.02 -0.04 1.69 0.71 1r39A1 LYS 54 HD3 -1.11 -0.08 -0.02 -0.04 1.68 0.44 1r39A1 LYS 54 HE2 -0.42 0.08 0.08 -0.04 2.99 2.69 1r39A1 LYS 54 HE3 -0.40 -0.07 0.02 -0.04 2.99 2.49 1r39A1 LEU 55 H -0.36 0.61 0.33 -0.55 8.37 8.40 1r39A1 LEU 55 HA -0.16 0.17 0.63 -0.75 4.35 4.23 1r39A1 LEU 55 HB2 -0.27 -0.10 0.22 -0.04 1.64 1.44 1r39A1 LEU 55 HB3 -0.23 0.03 0.02 -0.04 1.64 1.42 1r39A1 LEU 55 HG -0.16 0.07 -0.02 -0.04 1.64 1.49 1r39A1 LEU 55 HD13 -0.13 -0.02 -0.02 -0.04 0.93 0.72 1r39A1 LEU 55 HD23 -0.08 0.00 -0.10 -0.04 0.89 0.68 1r39A1 SER 56 H -0.18 0.52 0.35 -0.55 8.46 8.60 1r39A1 SER 56 HA -0.22 0.04 0.80 -0.75 4.49 4.36 1r39A1 SER 56 HB2 -0.15 -0.03 -0.01 -0.04 3.95 3.72 1r39A1 SER 56 HB3 -0.18 -0.05 0.08 -0.04 3.93 3.74 1r39A1 ARG 57 H -0.18 0.15 0.17 -0.55 8.46 8.05 1r39A1 ARG 57 HA -0.13 0.03 0.36 -0.75 4.34 3.85 1r39A1 ARG 57 HB2 -0.09 0.16 -0.10 -0.04 1.90 1.83 1r39A1 ARG 57 HB3 -0.02 -0.13 0.19 -0.04 1.80 1.80 1r39A1 ARG 57 HG2 -0.06 0.02 0.07 -0.04 1.67 1.67 1r39A1 ARG 57 HG3 -0.09 -0.01 -0.02 -0.04 1.67 1.51 1r39A1 ARG 57 HD2 -0.01 -0.03 0.04 -0.04 3.22 3.17 1r39A1 ARG 57 HD3 -0.04 0.01 0.01 -0.04 3.22 3.17 1r39A1 PRO 58 HA -0.34 0.14 0.36 -0.51 4.44 4.09 1r39A1 PRO 58 HB2 -1.13 0.01 -0.03 -0.04 2.28 1.09 1r39A1 PRO 58 HB3 -0.48 0.03 0.00 -0.04 2.02 1.53 1r39A1 PRO 58 HG2 -1.54 0.01 0.00 -0.04 2.03 0.47 1r39A1 PRO 58 HG3 -0.61 0.04 0.06 -0.04 2.03 1.48 1r39A1 PRO 58 HD2 -0.30 0.06 0.17 -0.04 3.68 3.58 1r39A1 PRO 58 HD3 -0.34 0.24 -0.22 -0.04 3.65 3.30 1r39A1 PHE 59 H -0.23 0.10 -0.44 -0.55 8.34 7.21 1r39A1 PHE 59 HA 0.04 0.15 0.82 -0.75 4.62 4.88 1r39A1 PHE 59 HB2 -0.04 0.04 0.01 -0.04 3.15 3.12 1r39A1 PHE 59 HB3 0.02 -0.05 0.08 -0.04 3.06 3.07 1r39A1 PHE 59 HD2 -0.06 0.02 -0.08 -0.04 7.28 7.11 1r39A1 PHE 59 HE2 -0.35 0.05 -0.17 -0.04 7.38 6.87 1r39A1 PHE 59 HZ 0.03 0.02 -0.17 -0.04 7.32 7.16 1r39A1 GLN 60 H 0.09 0.45 -0.20 -0.55 8.47 8.27 1r39A1 GLN 60 HA 0.05 0.05 0.39 -0.75 4.36 4.11 1r39A1 GLN 60 HB2 0.14 0.16 0.18 -0.04 2.15 2.59 1r39A1 GLN 60 HB3 0.40 -0.06 0.07 -0.04 2.02 2.39 1r39A1 GLN 60 HG2 0.02 -0.03 0.05 -0.04 2.40 2.39 1r39A1 GLN 60 HG3 0.04 0.00 0.07 -0.04 2.39 2.46 1r39A1 GLN 60 HE21 0.06 0.01 -0.00 -0.04 6.97 7.00 1r39A1 GLN 60 HE22 0.01 -0.03 -0.01 -0.04 7.69 7.62 1r39A1 SER 61 H -0.01 0.12 -0.12 -0.55 8.46 7.89 1r39A1 SER 61 HA -0.05 0.25 0.72 -0.75 4.49 4.66 1r39A1 SER 61 HB2 -0.17 -0.02 0.18 -0.04 3.95 3.91 1r39A1 SER 61 HB3 -0.30 0.16 -0.18 -0.04 3.93 3.56 1r39A1 ILE 62 H -0.02 0.21 0.17 -0.55 8.25 8.07 1r39A1 ILE 62 HA 0.12 0.07 0.41 -0.75 4.18 4.03 1r39A1 ILE 62 HB 0.03 -0.02 0.19 -0.04 1.89 2.04 1r39A1 ILE 62 HG12 0.21 0.04 0.01 -0.04 1.49 1.71 1r39A1 ILE 62 HG13 0.09 -0.08 0.11 -0.04 1.21 1.29 1r39A1 ILE 62 HG23 0.12 0.04 -0.14 -0.04 0.93 0.91 1r39A1 ILE 62 HD13 0.08 0.02 0.07 -0.04 0.88 1.01 1r39A1 ILE 63 H -0.08 0.07 -0.07 -0.55 8.25 7.61 1r39A1 ILE 63 HA -0.08 0.15 0.42 -0.75 4.18 3.91 1r39A1 ILE 63 HB -0.10 -0.06 0.07 -0.04 1.89 1.77 1r39A1 ILE 63 HG12 -0.04 -0.10 0.08 -0.04 1.49 1.39 1r39A1 ILE 63 HG13 -0.02 0.06 0.03 -0.04 1.21 1.24 1r39A1 ILE 63 HG23 0.04 0.04 -0.11 -0.04 0.93 0.86 1r39A1 ILE 63 HD13 -0.02 0.03 -0.00 -0.04 0.88 0.85 1r39A1 HIS 64 H -0.12 -0.02 -0.27 -0.55 8.41 7.45 1r39A1 HIS 64 HA -0.06 0.09 0.43 -0.75 4.63 4.34 1r39A1 HIS 64 HB2 -0.03 -0.27 0.09 -0.04 3.26 3.01 1r39A1 HIS 64 HB3 -0.09 0.22 -0.01 -0.04 3.20 3.28 1r39A1 HIS 64 HD2 -0.04 -0.03 -0.11 -0.04 6.97 6.75 1r39A1 HIS 64 HE1 -0.04 0.03 0.00 -0.04 7.75 7.70 1r39A1 ALA 65 H 0.09 0.57 0.02 -0.55 8.40 8.54 1r39A1 ALA 65 HA 0.26 0.24 0.49 -0.75 4.34 4.58 1r39A1 ALA 65 HB3 0.28 -0.02 0.12 -0.04 1.41 1.75 1r39A1 LYS 66 H -0.27 0.40 -0.38 -0.55 8.42 7.62 1r39A1 LYS 66 HA -0.82 0.01 0.44 -0.75 4.32 3.20 1r39A1 LYS 66 HB2 -1.03 0.05 0.14 -0.04 1.87 0.99 1r39A1 LYS 66 HB3 -0.37 0.10 0.15 -0.04 1.79 1.62 1r39A1 LYS 66 HG2 -0.31 -0.03 -0.08 -0.04 1.46 1.00 1r39A1 LYS 66 HG3 -1.61 -0.04 0.05 -0.04 1.46 -0.19 1r39A1 LYS 66 HD2 -0.41 -0.04 0.05 -0.04 1.69 1.24 1r39A1 LYS 66 HD3 -0.21 -0.04 0.03 -0.04 1.68 1.42 1r39A1 LYS 66 HE2 0.11 0.01 0.03 -0.04 2.99 3.10 1r39A1 LYS 66 HE3 0.17 0.11 0.09 -0.04 2.99 3.32 1r39A1 ARG 67 H -0.09 0.51 0.03 -0.55 8.46 8.36 1r39A1 ARG 67 HA -0.01 -0.02 0.45 -0.75 4.34 4.01 1r39A1 ARG 67 HB2 -0.02 0.02 0.17 -0.04 1.90 2.03 1r39A1 ARG 67 HB3 -0.03 0.10 0.22 -0.04 1.80 2.06 1r39A1 ARG 67 HG2 -0.04 -0.01 -0.00 -0.04 1.67 1.58 1r39A1 ARG 67 HG3 -0.03 -0.02 -0.16 -0.04 1.67 1.41 1r39A1 ARG 67 HD2 -0.02 0.01 0.02 -0.04 3.22 3.20 1r39A1 ARG 67 HD3 -0.00 -0.07 0.09 -0.04 3.22 3.19 1r39A1 THR 68 H -0.02 0.74 -0.11 -0.55 8.28 8.35 1r39A1 THR 68 HA -0.04 -0.01 0.41 -0.75 4.39 3.99 1r39A1 THR 68 HB 0.07 0.15 0.13 -0.04 4.32 4.62 1r39A1 THR 68 HG23 -0.13 -0.04 -0.10 -0.04 1.22 0.91 1r39A1 TYR 69 H 0.18 0.47 -0.16 -0.55 8.29 8.23 1r39A1 TYR 69 HA 0.09 0.01 0.42 -0.75 4.56 4.32 1r39A1 TYR 69 HB2 0.22 0.05 0.14 -0.04 3.06 3.43 1r39A1 TYR 69 HB3 -0.06 0.13 0.22 -0.04 2.98 3.22 1r39A1 TYR 69 HD2 -0.14 0.01 -0.14 -0.04 7.15 6.84 1r39A1 TYR 69 HE2 -0.71 0.01 -0.14 -0.04 6.85 5.97 1r39A1 ARG 70 H 0.09 0.75 -0.02 -0.55 8.46 8.73 1r39A1 ARG 70 HA 0.02 -0.02 0.39 -0.75 4.34 3.97 1r39A1 ARG 70 HB2 0.35 -0.02 0.09 -0.04 1.90 2.29 1r39A1 ARG 70 HB3 0.09 0.10 0.21 -0.04 1.80 2.16 1r39A1 ARG 70 HG2 0.09 0.02 -0.29 -0.04 1.67 1.45 1r39A1 ARG 70 HG3 0.29 -0.04 0.01 -0.04 1.67 1.88 1r39A1 ARG 70 HD2 0.05 0.00 0.02 -0.04 3.22 3.24 1r39A1 ARG 70 HD3 0.05 -0.00 0.00 -0.04 3.22 3.23 1r39A1 GLU 71 H -0.00 0.65 -0.14 -0.55 8.60 8.56 1r39A1 GLU 71 HA 0.00 0.01 0.40 -0.75 4.29 3.95 1r39A1 GLU 71 HB2 -0.01 -0.01 0.08 -0.04 2.09 2.10 1r39A1 GLU 71 HB3 -0.02 0.11 0.13 -0.04 1.99 2.17 1r39A1 GLU 71 HG2 -0.02 0.02 -0.31 -0.04 2.34 1.99 1r39A1 GLU 71 HG3 0.02 -0.05 -0.00 -0.04 2.34 2.26 1r39A1 LEU 72 H -0.05 0.50 -0.15 -0.55 8.37 8.12 1r39A1 LEU 72 HA -0.03 -0.00 0.39 -0.75 4.35 3.95 1r39A1 LEU 72 HB2 -0.00 0.02 0.10 -0.04 1.64 1.72 1r39A1 LEU 72 HB3 -0.10 0.10 0.14 -0.04 1.64 1.74 1r39A1 LEU 72 HG -0.03 0.02 -0.20 -0.04 1.64 1.39 1r39A1 LEU 72 HD13 -0.04 -0.01 -0.01 -0.04 0.93 0.83 1r39A1 LEU 72 HD23 0.08 -0.02 -0.10 -0.04 0.89 0.81 1r39A1 ARG 73 H -0.25 0.59 -0.16 -0.55 8.46 8.09 1r39A1 ARG 73 HA -0.09 0.03 0.37 -0.75 4.34 3.90 1r39A1 ARG 73 HB2 -0.23 0.09 0.17 -0.04 1.90 1.89 1r39A1 ARG 73 HB3 0.01 -0.05 -0.02 -0.04 1.80 1.70 1r39A1 ARG 73 HG2 -1.17 0.10 0.02 -0.04 1.67 0.57 1r39A1 ARG 73 HG3 -1.22 -0.10 -0.04 -0.04 1.67 0.27 1r39A1 ARG 73 HD2 -0.19 0.03 0.00 -0.04 3.22 3.02 1r39A1 ARG 73 HD3 -0.27 -0.05 -0.02 -0.04 3.22 2.84 1r39A1 LEU 74 H -0.01 0.58 -0.09 -0.55 8.37 8.31 1r39A1 LEU 74 HA -0.16 -0.00 0.41 -0.75 4.35 3.84 1r39A1 LEU 74 HB2 -0.07 0.09 0.15 -0.04 1.64 1.77 1r39A1 LEU 74 HB3 -0.35 -0.06 -0.05 -0.04 1.64 1.14 1r39A1 LEU 74 HG -0.06 0.02 0.03 -0.04 1.64 1.59 1r39A1 LEU 74 HD13 -0.11 -0.02 -0.08 -0.04 0.93 0.68 1r39A1 LEU 74 HD23 -0.72 -0.02 -0.02 -0.04 0.89 0.09 1r39A1 LEU 75 H 0.01 0.62 -0.15 -0.55 8.37 8.30 1r39A1 LEU 75 HA 0.10 0.07 0.52 -0.75 4.35 4.28 1r39A1 LEU 75 HB2 0.02 0.10 0.14 -0.04 1.64 1.86 1r39A1 LEU 75 HB3 0.04 -0.07 -0.04 -0.04 1.64 1.53 1r39A1 LEU 75 HG 0.09 -0.00 0.00 -0.04 1.64 1.69 1r39A1 LEU 75 HD13 0.00 -0.03 -0.11 -0.04 0.93 0.74 1r39A1 LEU 75 HD23 0.12 -0.00 -0.10 -0.04 0.89 0.86 1r39A1 LYS 76 H 0.07 0.56 -0.11 -0.55 8.42 8.38 1r39A1 LYS 76 HA 0.18 0.02 0.40 -0.75 4.32 4.16 1r39A1 LYS 76 HB2 0.11 0.06 0.12 -0.04 1.87 2.12 1r39A1 LYS 76 HB3 0.17 -0.04 0.03 -0.04 1.79 1.91 1r39A1 LYS 76 HG2 0.21 -0.05 0.01 -0.04 1.46 1.59 1r39A1 LYS 76 HG3 0.06 0.13 0.07 -0.04 1.46 1.67 1r39A1 LYS 76 HD2 0.10 0.01 -0.08 -0.04 1.69 1.68 1r39A1 LYS 76 HD3 0.06 -0.08 -0.07 -0.04 1.68 1.56 1r39A1 LYS 76 HE2 0.15 -0.03 -0.01 -0.04 2.99 3.06 1r39A1 LYS 76 HE3 0.38 -0.06 0.02 -0.04 2.99 3.29 1r39A1 HIS 77 H 0.20 0.29 -0.35 -0.55 8.41 8.01 1r39A1 HIS 77 HA 0.12 0.03 0.43 -0.75 4.63 4.46 1r39A1 HIS 77 HB2 0.23 0.04 0.11 -0.04 3.26 3.60 1r39A1 HIS 77 HB3 -0.01 0.04 0.10 -0.04 3.20 3.29 1r39A1 HIS 77 HD2 -0.05 -0.05 -0.17 -0.04 6.97 6.65 1r39A1 HIS 77 HE1 0.09 0.15 -0.35 -0.04 7.75 7.60 1r39A1 MET 78 H 0.14 0.36 -0.10 -0.55 8.47 8.33 1r39A1 MET 78 HA 0.33 -0.10 0.30 -0.75 4.52 4.30 1r39A1 MET 78 HB2 0.17 0.13 0.16 -0.04 2.15 2.58 1r39A1 MET 78 HB3 0.21 -0.10 -0.17 -0.04 2.03 1.93 1r39A1 MET 78 HG2 -0.04 0.32 0.11 -0.04 2.63 2.97 1r39A1 MET 78 HG3 0.24 -0.08 -0.05 -0.04 2.56 2.64 1r39A1 MET 78 HE3 -0.40 -0.02 -0.03 -0.04 2.10 1.61 1r39A1 LYS 79 H 0.22 0.14 0.08 -0.55 8.42 8.30 1r39A1 LYS 79 HA 0.01 0.14 0.79 -0.75 4.32 4.51 1r39A1 LYS 79 HB2 0.07 -0.03 0.23 -0.04 1.87 2.09 1r39A1 LYS 79 HB3 0.00 -0.08 0.11 -0.04 1.79 1.78 1r39A1 LYS 79 HG2 0.04 -0.01 -0.03 -0.04 1.46 1.41 1r39A1 LYS 79 HG3 0.05 0.18 -0.52 -0.04 1.46 1.13 1r39A1 LYS 79 HD2 -0.01 0.01 0.05 -0.04 1.69 1.70 1r39A1 LYS 79 HD3 0.01 -0.12 0.04 -0.04 1.68 1.57 1r39A1 LYS 79 HE2 0.02 0.22 0.02 -0.04 2.99 3.22 1r39A1 LYS 79 HE3 -0.01 -0.09 0.02 -0.04 2.99 2.87 1r39A1 HIS 80 H -0.06 0.43 0.01 -0.55 8.41 8.23 1r39A1 HIS 80 HA -0.30 0.11 0.64 -0.75 4.63 4.32 1r39A1 HIS 80 HB2 -1.72 0.12 -0.34 -0.04 3.26 1.28 1r39A1 HIS 80 HB3 -0.49 -0.04 -0.08 -0.04 3.20 2.55 1r39A1 HIS 80 HD2 -0.31 0.10 -0.07 -0.04 6.97 6.65 1r39A1 HIS 80 HE1 -0.11 0.01 -0.17 -0.04 7.75 7.44 1r39A1 GLU 81 H -0.47 0.20 0.13 -0.55 8.60 7.90 1r39A1 GLU 81 HA -0.06 0.08 0.39 -0.75 4.29 3.95 1r39A1 GLU 81 HB2 -0.16 0.00 0.09 -0.04 2.09 1.98 1r39A1 GLU 81 HB3 -0.05 0.02 0.06 -0.04 1.99 1.98 1r39A1 GLU 81 HG2 -0.08 0.02 0.06 -0.04 2.34 2.29 1r39A1 GLU 81 HG3 -0.22 -0.04 0.12 -0.04 2.34 2.16 1r39A1 ASN 82 H 0.47 0.02 -0.30 -0.55 8.53 8.17 1r39A1 ASN 82 HA 0.01 0.43 0.98 -0.75 4.76 5.43 1r39A1 ASN 82 HB2 0.06 -0.08 0.08 -0.04 2.88 2.90 1r39A1 ASN 82 HB3 -0.06 0.01 0.18 -0.04 2.79 2.89 1r39A1 ASN 82 HD21 -0.05 -0.07 0.00 -0.04 7.03 6.87 1r39A1 ASN 82 HD22 -0.07 0.49 0.10 -0.04 7.74 8.23 1r39A1 VAL 83 H 0.07 0.64 -0.34 -0.55 8.24 8.06 1r39A1 VAL 83 HA 0.03 0.01 1.04 -0.75 4.13 4.46 1r39A1 VAL 83 HB 0.08 -0.01 -0.07 -0.04 2.12 2.08 1r39A1 VAL 83 HG13 0.37 0.05 -0.11 -0.04 0.97 1.24 1r39A1 VAL 83 HG23 -0.01 -0.04 -0.22 -0.04 0.95 0.64 1r39A1 ILE 84 H -0.01 0.53 0.12 -0.55 8.25 8.33 1r39A1 ILE 84 HA 0.04 -0.05 0.35 -0.75 4.18 3.77 1r39A1 ILE 84 HB -0.06 -0.05 0.01 -0.04 1.89 1.75 1r39A1 ILE 84 HG12 0.04 0.18 -0.19 -0.04 1.49 1.48 1r39A1 ILE 84 HG13 0.01 -0.03 0.04 -0.04 1.21 1.19 1r39A1 ILE 84 HG23 -0.05 0.01 0.12 -0.04 0.93 0.98 1r39A1 ILE 84 HD13 -0.04 -0.04 -0.02 -0.04 0.88 0.73 1r39A1 GLY 85 H 0.08 0.00 0.27 -0.55 8.43 8.23 1r39A1 GLY 85 HA2 0.12 0.30 0.93 -0.51 4.01 4.85 1r39A1 GLY 85 HA3 0.09 0.07 0.39 -0.51 4.01 4.05 1r39A1 LEU 86 H 0.11 0.45 0.17 -0.55 8.37 8.56 1r39A1 LEU 86 HA 0.03 0.06 0.80 -0.75 4.35 4.49 1r39A1 LEU 86 HB2 0.05 -0.02 -0.16 -0.04 1.64 1.47 1r39A1 LEU 86 HB3 0.12 0.08 -0.00 -0.04 1.64 1.80 1r39A1 LEU 86 HG -0.32 -0.06 -0.25 -0.04 1.64 0.97 1r39A1 LEU 86 HD13 -0.07 0.01 0.05 -0.04 0.93 0.87 1r39A1 LEU 86 HD23 -0.14 -0.01 -0.11 -0.04 0.89 0.59 1r39A1 LEU 87 H 0.05 0.61 0.44 -0.55 8.37 8.92 1r39A1 LEU 87 HA 0.17 0.14 0.72 -0.75 4.35 4.63 1r39A1 LEU 87 HB2 0.10 0.05 -0.08 -0.04 1.64 1.67 1r39A1 LEU 87 HB3 0.13 -0.07 -0.04 -0.04 1.64 1.62 1r39A1 LEU 87 HG 0.09 0.00 -0.07 -0.04 1.64 1.62 1r39A1 LEU 87 HD13 0.08 -0.03 -0.25 -0.04 0.93 0.68 1r39A1 LEU 87 HD23 0.05 0.01 -0.03 -0.04 0.89 0.88 1r39A1 ASP 88 H -0.06 0.32 0.20 -0.55 8.40 8.31 1r39A1 ASP 88 HA -0.31 0.16 0.44 -0.75 4.63 4.17 1r39A1 ASP 88 HB2 0.27 0.12 -0.46 -0.04 2.71 2.60 1r39A1 ASP 88 HB3 0.23 -0.12 -0.17 -0.04 2.70 2.59 1r39A1 VAL 89 H -0.31 0.40 0.18 -0.55 8.24 7.96 1r39A1 VAL 89 HA -0.20 0.29 0.85 -0.75 4.13 4.32 1r39A1 VAL 89 HB -0.27 -0.02 0.05 -0.04 2.12 1.84 1r39A1 VAL 89 HG13 -0.42 0.02 0.02 -0.04 0.97 0.54 1r39A1 VAL 89 HG23 -0.04 0.01 -0.04 -0.04 0.95 0.84 1r39A1 PHE 90 H -0.30 0.45 0.35 -0.55 8.34 8.29 1r39A1 PHE 90 HA 0.16 0.18 0.63 -0.75 4.62 4.84 1r39A1 PHE 90 HB2 0.35 0.02 0.06 -0.04 3.15 3.53 1r39A1 PHE 90 HB3 0.16 0.12 -0.20 -0.04 3.06 3.10 1r39A1 PHE 90 HD2 0.18 0.01 -0.41 -0.04 7.28 7.02 1r39A1 PHE 90 HE2 -0.68 0.07 -0.14 -0.04 7.38 6.58 1r39A1 PHE 90 HZ -0.27 -0.03 -0.15 -0.04 7.32 6.83 1r39A1 THR 91 H 0.48 0.39 0.19 -0.55 8.28 8.79 1r39A1 THR 91 HA 0.52 0.17 0.75 -0.75 4.39 5.07 1r39A1 THR 91 HB 0.55 0.11 0.07 -0.04 4.32 5.00 1r39A1 THR 91 HG23 0.25 0.02 -0.05 -0.04 1.22 1.40 1r39A1 PRO 92 HA -0.93 0.17 0.52 -0.51 4.44 3.69 1r39A1 PRO 92 HB2 -0.13 -0.02 -0.02 -0.04 2.28 2.07 1r39A1 PRO 92 HB3 -0.19 0.05 -0.00 -0.04 2.02 1.84 1r39A1 PRO 92 HG2 0.10 -0.04 0.08 -0.04 2.03 2.14 1r39A1 PRO 92 HG3 0.17 0.03 0.06 -0.04 2.03 2.25 1r39A1 PRO 92 HD2 0.39 0.11 0.25 -0.04 3.68 4.38 1r39A1 PRO 92 HD3 0.42 0.26 0.07 -0.04 3.65 4.36 1r39A1 ALA 93 H 0.15 0.00 -0.26 -0.55 8.40 7.74 1r39A1 ALA 93 HA 0.04 -0.01 0.29 -0.75 4.34 3.90 1r39A1 ALA 93 HB3 0.21 0.01 -0.17 -0.04 1.41 1.43 1r39A1 ARG 94 H 0.03 0.03 0.17 -0.55 8.46 8.13 1r39A1 ARG 94 HA 0.05 0.31 0.82 -0.75 4.34 4.77 1r39A1 ARG 94 HB2 0.02 -0.09 0.09 -0.04 1.90 1.88 1r39A1 ARG 94 HB3 0.03 0.01 0.14 -0.04 1.80 1.93 1r39A1 ARG 94 HG2 -0.00 0.09 0.01 -0.04 1.67 1.73 1r39A1 ARG 94 HG3 -0.03 0.08 -0.03 -0.04 1.67 1.65 1r39A1 ARG 94 HD2 -0.00 -0.05 0.02 -0.04 3.22 3.14 1r39A1 ARG 94 HD3 0.01 -0.03 0.02 -0.04 3.22 3.18 1r39A1 SER 95 H 0.03 0.08 0.00 -0.55 8.46 8.02 1r39A1 SER 95 HA 0.04 0.27 0.58 -0.75 4.49 4.63 1r39A1 SER 95 HB2 -0.04 -0.05 0.15 -0.04 3.95 3.97 1r39A1 SER 95 HB3 0.00 0.21 -0.15 -0.04 3.93 3.96 1r39A1 LEU 96 H -0.30 0.24 0.13 -0.55 8.37 7.89 1r39A1 LEU 96 HA -0.88 0.13 0.40 -0.75 4.35 3.25 1r39A1 LEU 96 HB2 -0.61 0.07 0.09 -0.04 1.64 1.16 1r39A1 LEU 96 HB3 -0.23 -0.03 0.10 -0.04 1.64 1.44 1r39A1 LEU 96 HG -0.14 0.02 -0.22 -0.04 1.64 1.26 1r39A1 LEU 96 HD13 -0.13 0.01 -0.02 -0.04 0.93 0.75 1r39A1 LEU 96 HD23 -0.07 0.01 -0.01 -0.04 0.89 0.77 1r39A1 GLU 97 H -0.11 0.02 -0.23 -0.55 8.60 7.73 1r39A1 GLU 97 HA -0.06 0.12 0.41 -0.75 4.29 4.02 1r39A1 GLU 97 HB2 -0.04 -0.06 0.02 -0.04 2.09 1.97 1r39A1 GLU 97 HB3 -0.03 0.06 -0.01 -0.04 1.99 1.97 1r39A1 GLU 97 HG2 -0.03 0.04 0.01 -0.04 2.34 2.31 1r39A1 GLU 97 HG3 -0.04 0.04 0.01 -0.04 2.34 2.31 1r39A1 GLU 98 H -0.03 0.01 -0.32 -0.55 8.60 7.71 1r39A1 GLU 98 HA 0.01 0.16 0.55 -0.75 4.29 4.25 1r39A1 GLU 98 HB2 0.03 -0.14 0.11 -0.04 2.09 2.04 1r39A1 GLU 98 HB3 0.03 0.02 0.08 -0.04 1.99 2.08 1r39A1 GLU 98 HG2 0.00 0.08 -0.03 -0.04 2.34 2.36 1r39A1 GLU 98 HG3 -0.00 -0.08 -0.06 -0.04 2.34 2.15 1r39A1 PHE 99 H 0.05 0.16 -0.30 -0.55 8.34 7.70 1r39A1 PHE 99 HA 0.05 -0.12 0.38 -0.75 4.62 4.18 1r39A1 PHE 99 HB2 -0.29 -0.01 0.05 -0.04 3.15 2.86 1r39A1 PHE 99 HB3 -0.21 0.15 0.12 -0.04 3.06 3.08 1r39A1 PHE 99 HD2 0.03 -0.06 -0.05 -0.04 7.28 7.16 1r39A1 PHE 99 HE2 0.18 0.09 -0.11 -0.04 7.38 7.51 1r39A1 PHE 99 HZ 0.38 0.01 -0.24 -0.04 7.32 7.43 1r39A1 ASN 100 H 0.01 -0.03 0.24 -0.55 8.53 8.20 1r39A1 ASN 100 HA -0.12 0.11 0.67 -0.75 4.76 4.66 1r39A1 ASN 100 HB2 -0.02 0.01 0.09 -0.04 2.88 2.92 1r39A1 ASN 100 HB3 -0.05 -0.06 -0.00 -0.04 2.79 2.63 1r39A1 ASN 100 HD21 -0.01 -0.03 -0.09 -0.04 7.03 6.85 1r39A1 ASN 100 HD22 0.00 0.07 -0.10 -0.04 7.74 7.68 1r39A1 ASP 101 H 0.01 0.04 0.26 -0.55 8.40 8.16 1r39A1 ASP 101 HA -0.21 0.23 1.00 -0.75 4.63 4.91 1r39A1 ASP 101 HB2 0.08 -0.05 0.17 -0.04 2.71 2.87 1r39A1 ASP 101 HB3 -0.31 0.09 0.09 -0.04 2.70 2.52 1r39A1 VAL 102 H -0.27 0.25 0.30 -0.55 8.24 7.97 1r39A1 VAL 102 HA 0.17 0.28 1.04 -0.75 4.13 4.87 1r39A1 VAL 102 HB -0.13 -0.06 0.10 -0.04 2.12 1.99 1r39A1 VAL 102 HG13 0.05 0.02 -0.13 -0.04 0.97 0.87 1r39A1 VAL 102 HG23 0.20 0.01 -0.23 -0.04 0.95 0.89 1r39A1 TYR 103 H -0.04 0.55 0.38 -0.55 8.29 8.62 1r39A1 TYR 103 HA -0.25 0.43 1.24 -0.75 4.56 5.22 1r39A1 TYR 103 HB2 -1.88 -0.03 0.08 -0.04 3.06 1.19 1r39A1 TYR 103 HB3 -0.70 -0.00 -0.09 -0.04 2.98 2.15 1r39A1 TYR 103 HD2 0.03 0.09 -0.21 -0.04 7.15 7.01 1r39A1 TYR 103 HE2 -0.07 -0.05 -0.06 -0.04 6.85 6.63 1r39A1 LEU 104 H -0.08 0.47 0.35 -0.55 8.37 8.56 1r39A1 LEU 104 HA -0.15 0.25 1.06 -0.75 4.35 4.76 1r39A1 LEU 104 HB2 -0.06 -0.08 0.08 -0.04 1.64 1.55 1r39A1 LEU 104 HB3 -0.07 0.06 0.04 -0.04 1.64 1.63 1r39A1 LEU 104 HG -0.09 -0.06 -0.22 -0.04 1.64 1.22 1r39A1 LEU 104 HD13 -0.06 -0.00 -0.10 -0.04 0.93 0.74 1r39A1 LEU 104 HD23 -0.08 0.04 -0.08 -0.04 0.89 0.74 1r39A1 VAL 105 H -0.09 0.73 0.36 -0.55 8.24 8.69 1r39A1 VAL 105 HA -0.04 0.39 1.13 -0.75 4.13 4.85 1r39A1 VAL 105 HB 0.03 -0.04 0.08 -0.04 2.12 2.15 1r39A1 VAL 105 HG13 0.04 -0.02 -0.23 -0.04 0.97 0.71 1r39A1 VAL 105 HG23 -0.20 -0.01 -0.29 -0.04 0.95 0.41 1r39A1 THR 106 H 0.02 0.61 0.33 -0.55 8.28 8.68 1r39A1 THR 106 HA 0.06 0.20 1.00 -0.75 4.39 4.89 1r39A1 THR 106 HB 0.03 0.03 0.11 -0.04 4.32 4.45 1r39A1 THR 106 HG23 -0.00 0.01 -0.22 -0.04 1.22 0.97 1r39A1 HIS 107 H 0.15 0.20 0.17 -0.55 8.41 8.38 1r39A1 HIS 107 HA 0.03 0.11 0.54 -0.75 4.63 4.56 1r39A1 HIS 107 HB2 0.03 0.03 0.08 -0.04 3.26 3.36 1r39A1 HIS 107 HB3 0.01 -0.02 0.05 -0.04 3.20 3.20 1r39A1 HIS 107 HD2 0.01 0.00 -0.11 -0.04 6.97 6.83 1r39A1 HIS 107 HE1 0.04 -0.08 0.10 -0.04 7.75 7.76 1r39A1 LEU 108 H 0.08 0.54 0.22 -0.55 8.37 8.66 1r39A1 LEU 108 HA -0.12 0.08 0.74 -0.75 4.35 4.30 1r39A1 LEU 108 HB2 0.01 -0.06 -0.35 -0.04 1.64 1.20 1r39A1 LEU 108 HB3 -0.03 0.03 -0.04 -0.04 1.64 1.56 1r39A1 LEU 108 HG -0.05 -0.04 -0.15 -0.04 1.64 1.36 1r39A1 LEU 108 HD13 -0.04 -0.01 -0.08 -0.04 0.93 0.76 1r39A1 LEU 108 HD23 -0.00 0.03 -0.12 -0.04 0.89 0.76 1r39A1 MET 109 H -0.20 0.16 -0.03 -0.55 8.47 7.86 1r39A1 MET 109 HA -0.31 0.12 0.44 -0.75 4.52 4.01 1r39A1 MET 109 HB2 -0.12 -0.06 -0.03 -0.04 2.15 1.90 1r39A1 MET 109 HB3 -0.10 0.08 -0.27 -0.04 2.03 1.69 1r39A1 MET 109 HG2 -0.17 0.01 -0.21 -0.04 2.63 2.22 1r39A1 MET 109 HG3 -0.09 0.01 -0.21 -0.04 2.56 2.23 1r39A1 MET 109 HE3 -0.02 0.01 -0.34 -0.04 2.10 1.71 1r39A1 GLY 110 H -0.09 0.04 -0.18 -0.55 8.43 7.66 1r39A1 GLY 110 HA2 -0.05 0.01 0.28 -0.51 4.01 3.74 1r39A1 GLY 110 HA3 -0.05 0.24 0.97 -0.51 4.01 4.66 1r39A1 ALA 111 H -0.06 0.52 0.07 -0.55 8.40 8.38 1r39A1 ALA 111 HA -0.04 0.12 0.79 -0.75 4.34 4.44 1r39A1 ALA 111 HB3 -0.03 0.01 -0.07 -0.04 1.41 1.28 1r39A1 ASP 112 H -0.05 0.08 0.15 -0.55 8.40 8.04 1r39A1 ASP 112 HA -0.07 0.31 0.74 -0.75 4.63 4.86 1r39A1 ASP 112 HB2 -0.08 0.11 0.27 -0.04 2.71 2.96 1r39A1 ASP 112 HB3 -0.07 0.11 0.08 -0.04 2.70 2.77 1r39A1 LEU 113 H -0.08 0.59 0.38 -0.55 8.37 8.70 1r39A1 LEU 113 HA -0.06 0.06 0.38 -0.75 4.35 3.97 1r39A1 LEU 113 HB2 -0.09 0.11 0.20 -0.04 1.64 1.82 1r39A1 LEU 113 HB3 -0.09 -0.09 0.20 -0.04 1.64 1.62 1r39A1 LEU 113 HG -0.04 -0.02 -0.08 -0.04 1.64 1.45 1r39A1 LEU 113 HD13 -0.05 -0.00 -0.01 -0.04 0.93 0.83 1r39A1 LEU 113 HD23 -0.08 -0.01 -0.05 -0.04 0.89 0.71 1r39A1 ASN 114 H -0.05 0.13 -0.31 -0.55 8.53 7.74 1r39A1 ASN 114 HA -0.01 0.11 0.35 -0.75 4.76 4.45 1r39A1 ASN 114 HB2 -0.03 -0.04 -0.02 -0.04 2.88 2.75 1r39A1 ASN 114 HB3 -0.00 0.07 -0.09 -0.04 2.79 2.73 1r39A1 ASN 114 HD21 -0.04 -0.05 -0.07 -0.04 7.03 6.82 1r39A1 ASN 114 HD22 -0.04 0.04 -0.07 -0.04 7.74 7.62 1r39A1 ASN 115 H -0.03 0.13 -0.27 -0.55 8.53 7.81 1r39A1 ASN 115 HA -0.01 0.08 0.42 -0.75 4.76 4.49 1r39A1 ASN 115 HB2 -0.03 0.06 0.05 -0.04 2.88 2.92 1r39A1 ASN 115 HB3 -0.02 0.04 -0.00 -0.04 2.79 2.77 1r39A1 ASN 115 HD21 -0.02 0.02 0.03 -0.04 7.03 7.02 1r39A1 ASN 115 HD22 -0.02 0.06 0.03 -0.04 7.74 7.77 1r39A1 ILE 116 H -0.03 0.28 -0.40 -0.55 8.25 7.55 1r39A1 ILE 116 HA -0.03 0.06 0.41 -0.75 4.18 3.86 1r39A1 ILE 116 HB -0.04 0.10 0.11 -0.04 1.89 2.02 1r39A1 ILE 116 HG12 -0.06 -0.02 -0.13 -0.04 1.49 1.25 1r39A1 ILE 116 HG13 -0.05 -0.01 -0.11 -0.04 1.21 1.00 1r39A1 ILE 116 HG23 -0.06 -0.00 -0.27 -0.04 0.93 0.56 1r39A1 ILE 116 HD13 -0.05 -0.02 -0.31 -0.04 0.88 0.46 1r39A1 VAL 117 H -0.02 0.40 -0.11 -0.55 8.24 7.96 1r39A1 VAL 117 HA -0.01 0.11 0.42 -0.75 4.13 3.91 1r39A1 VAL 117 HB 0.01 0.05 0.09 -0.04 2.12 2.23 1r39A1 VAL 117 HG13 0.02 0.00 -0.02 -0.04 0.97 0.93 1r39A1 VAL 117 HG23 -0.00 -0.01 0.02 -0.04 0.95 0.91 1r39A1 LYS 118 H -0.00 0.16 -0.51 -0.55 8.42 7.51 1r39A1 LYS 118 HA 0.01 0.08 0.51 -0.75 4.32 4.16 1r39A1 LYS 118 HB2 0.01 0.01 0.06 -0.04 1.87 1.91 1r39A1 LYS 118 HB3 -0.00 0.07 0.09 -0.04 1.79 1.90 1r39A1 LYS 118 HG2 0.00 0.03 -0.14 -0.04 1.46 1.31 1r39A1 LYS 118 HG3 0.01 -0.03 0.03 -0.04 1.46 1.43 1r39A1 LYS 118 HD2 0.01 -0.04 -0.03 -0.04 1.69 1.59 1r39A1 LYS 118 HD3 0.01 -0.05 -0.03 -0.04 1.68 1.57 1r39A1 LYS 118 HE2 -0.00 0.01 -0.08 -0.04 2.99 2.89 1r39A1 LYS 118 HE3 -0.00 -0.05 -0.02 -0.04 2.99 2.87 1r39A1 CYS 119 H -0.01 0.28 -0.21 -0.55 8.50 8.02 1r39A1 CYS 119 HA -0.00 0.08 0.61 -0.75 4.58 4.52 1r39A1 CYS 119 HB2 -0.02 0.12 0.11 -0.04 2.97 3.14 1r39A1 CYS 119 HB3 -0.01 -0.08 0.05 -0.04 2.97 2.89 1r39A1 GLN 120 H -0.01 0.35 -0.14 -0.55 8.47 8.13 1r39A1 GLN 120 HA 0.01 0.10 0.53 -0.75 4.36 4.24 1r39A1 GLN 120 HB2 0.01 -0.09 0.06 -0.04 2.15 2.09 1r39A1 GLN 120 HB3 -0.00 0.08 -0.14 -0.04 2.02 1.92 1r39A1 GLN 120 HG2 -0.04 0.13 -0.16 -0.04 2.40 2.29 1r39A1 GLN 120 HG3 -0.06 -0.06 -0.24 -0.04 2.39 1.99 1r39A1 GLN 120 HE21 -0.03 -0.06 -0.05 -0.04 6.97 6.78 1r39A1 GLN 120 HE22 -0.03 0.44 0.08 -0.04 7.69 8.14 1r39A1 LYS 121 H 0.03 0.14 0.10 -0.55 8.42 8.14 1r39A1 LYS 121 HA 0.03 0.21 0.86 -0.75 4.32 4.66 1r39A1 LYS 121 HB2 0.03 0.04 0.01 -0.04 1.87 1.90 1r39A1 LYS 121 HB3 0.04 -0.07 0.14 -0.04 1.79 1.85 1r39A1 LYS 121 HG2 0.05 -0.01 -0.28 -0.04 1.46 1.18 1r39A1 LYS 121 HG3 0.03 0.08 -0.00 -0.04 1.46 1.53 1r39A1 LYS 121 HD2 0.02 0.01 -0.02 -0.04 1.69 1.66 1r39A1 LYS 121 HD3 0.03 -0.07 -0.03 -0.04 1.68 1.57 1r39A1 LYS 121 HE2 0.02 -0.04 -0.02 -0.04 2.99 2.91 1r39A1 LYS 121 HE3 0.03 -0.03 -0.05 -0.04 2.99 2.90 1r39A1 LEU 122 H 0.04 0.24 0.09 -0.55 8.37 8.20 1r39A1 LEU 122 HA 0.20 -0.00 0.54 -0.75 4.35 4.34 1r39A1 LEU 122 HB2 0.07 0.12 0.10 -0.04 1.64 1.89 1r39A1 LEU 122 HB3 0.13 -0.06 -0.04 -0.04 1.64 1.64 1r39A1 LEU 122 HG -0.00 0.08 -0.07 -0.04 1.64 1.60 1r39A1 LEU 122 HD13 0.01 0.00 -0.07 -0.04 0.93 0.83 1r39A1 LEU 122 HD23 -0.15 -0.01 -0.16 -0.04 0.89 0.53 1r39A1 THR 123 H 0.48 0.07 0.20 -0.55 8.28 8.49 1r39A1 THR 123 HA 0.07 0.23 0.54 -0.75 4.39 4.47 1r39A1 THR 123 HB -0.03 -0.06 0.21 -0.04 4.32 4.39 1r39A1 THR 123 HG23 0.02 0.06 0.09 -0.04 1.22 1.36 1r39A1 ASP 124 H 0.04 0.21 0.21 -0.55 8.40 8.31 1r39A1 ASP 124 HA 0.11 0.17 0.47 -0.75 4.63 4.62 1r39A1 ASP 124 HB2 0.07 0.11 0.20 -0.04 2.71 3.04 1r39A1 ASP 124 HB3 0.05 -0.01 0.14 -0.04 2.70 2.84 1r39A1 ASP 125 H -0.01 0.09 -0.12 -0.55 8.40 7.82 1r39A1 ASP 125 HA 0.07 0.09 0.42 -0.75 4.63 4.46 1r39A1 ASP 125 HB2 -0.11 -0.04 0.08 -0.04 2.71 2.59 1r39A1 ASP 125 HB3 -0.03 0.09 -0.03 -0.04 2.70 2.69 1r39A1 HIS 126 H 0.03 0.07 -0.41 -0.55 8.41 7.55 1r39A1 HIS 126 HA 0.14 0.12 0.46 -0.75 4.63 4.60 1r39A1 HIS 126 HB2 0.06 0.15 0.10 -0.04 3.26 3.54 1r39A1 HIS 126 HB3 0.07 0.05 -0.04 -0.04 3.20 3.24 1r39A1 HIS 126 HD2 0.10 0.06 -0.04 -0.04 6.97 7.05 1r39A1 HIS 126 HE1 0.03 0.07 0.02 -0.04 7.75 7.82 1r39A1 VAL 127 H 0.17 0.40 -0.21 -0.55 8.24 8.05 1r39A1 VAL 127 HA 0.12 0.04 0.40 -0.75 4.13 3.94 1r39A1 VAL 127 HB 0.16 0.03 0.11 -0.04 2.12 2.39 1r39A1 VAL 127 HG13 0.15 -0.01 -0.12 -0.04 0.97 0.95 1r39A1 VAL 127 HG23 0.10 0.05 -0.15 -0.04 0.95 0.91 1r39A1 GLN 128 H 0.13 0.56 -0.08 -0.55 8.47 8.53 1r39A1 GLN 128 HA 0.10 0.01 0.40 -0.75 4.36 4.12 1r39A1 GLN 128 HB2 0.25 0.04 0.12 -0.04 2.15 2.52 1r39A1 GLN 128 HB3 0.03 0.01 0.02 -0.04 2.02 2.05 1r39A1 GLN 128 HG2 -1.08 -0.07 0.04 -0.04 2.40 1.24 1r39A1 GLN 128 HG3 -0.05 0.32 0.09 -0.04 2.39 2.71 1r39A1 GLN 128 HE21 -0.07 -0.02 0.01 -0.04 6.97 6.85 1r39A1 GLN 128 HE22 -0.03 -0.08 -0.01 -0.04 7.69 7.53 1r39A1 PHE 129 H 0.18 0.43 -0.19 -0.55 8.34 8.20 1r39A1 PHE 129 HA -0.67 0.01 0.39 -0.75 4.62 3.60 1r39A1 PHE 129 HB2 -0.30 0.03 0.14 -0.04 3.15 2.98 1r39A1 PHE 129 HB3 -0.06 0.10 0.13 -0.04 3.06 3.20 1r39A1 PHE 129 HD2 -0.48 -0.03 0.03 -0.04 7.28 6.76 1r39A1 PHE 129 HE2 -0.01 0.04 -0.11 -0.04 7.38 7.26 1r39A1 PHE 129 HZ 0.01 -0.04 -0.04 -0.04 7.32 7.21 1r39A1 LEU 130 H 0.05 0.50 -0.18 -0.55 8.37 8.19 1r39A1 LEU 130 HA -0.29 0.10 0.47 -0.75 4.35 3.87 1r39A1 LEU 130 HB2 0.01 0.03 0.09 -0.04 1.64 1.74 1r39A1 LEU 130 HB3 -0.07 -0.08 -0.06 -0.04 1.64 1.40 1r39A1 LEU 130 HG 0.03 0.12 0.05 -0.04 1.64 1.80 1r39A1 LEU 130 HD13 0.01 -0.03 -0.15 -0.04 0.93 0.72 1r39A1 LEU 130 HD23 -0.10 -0.01 -0.08 -0.04 0.89 0.66 1r39A1 ILE 131 H 0.10 0.59 -0.15 -0.55 8.25 8.24 1r39A1 ILE 131 HA -0.03 0.01 0.46 -0.75 4.18 3.87 1r39A1 ILE 131 HB 0.47 0.09 0.10 -0.04 1.89 2.51 1r39A1 ILE 131 HG12 0.14 0.25 0.10 -0.04 1.49 1.94 1r39A1 ILE 131 HG13 0.18 -0.05 -0.00 -0.04 1.21 1.29 1r39A1 ILE 131 HG23 0.20 -0.03 -0.08 -0.04 0.93 0.98 1r39A1 ILE 131 HD13 0.02 -0.01 -0.10 -0.04 0.88 0.75 1r39A1 TYR 132 H 0.05 0.68 -0.16 -0.55 8.29 8.32 1r39A1 TYR 132 HA -1.05 -0.03 0.33 -0.75 4.56 3.05 1r39A1 TYR 132 HB2 -0.22 0.01 0.08 -0.04 3.06 2.89 1r39A1 TYR 132 HB3 -0.31 0.13 0.17 -0.04 2.98 2.93 1r39A1 TYR 132 HD2 -0.30 0.02 -0.05 -0.04 7.15 6.78 1r39A1 TYR 132 HE2 0.11 0.00 -0.07 -0.04 6.85 6.84 1r39A1 GLN 133 H -0.29 0.54 -0.22 -0.55 8.47 7.95 1r39A1 GLN 133 HA -0.38 0.01 0.39 -0.75 4.36 3.63 1r39A1 GLN 133 HB2 -0.35 0.12 0.14 -0.04 2.15 2.02 1r39A1 GLN 133 HB3 -0.24 -0.00 0.04 -0.04 2.02 1.77 1r39A1 GLN 133 HG2 -0.22 -0.05 0.07 -0.04 2.40 2.16 1r39A1 GLN 133 HG3 -0.59 0.14 0.13 -0.04 2.39 2.02 1r39A1 GLN 133 HE21 -0.80 0.57 0.23 -0.04 6.97 6.93 1r39A1 GLN 133 HE22 -1.10 0.15 -0.08 -0.04 7.69 6.61 1r39A1 ILE 134 H -0.23 0.43 -0.27 -0.55 8.25 7.63 1r39A1 ILE 134 HA -0.17 0.04 0.39 -0.75 4.18 3.68 1r39A1 ILE 134 HB -0.13 0.11 0.18 -0.04 1.89 2.00 1r39A1 ILE 134 HG12 -0.14 -0.06 -0.03 -0.04 1.49 1.21 1r39A1 ILE 134 HG13 -0.15 0.34 0.09 -0.04 1.21 1.46 1r39A1 ILE 134 HG23 -0.12 -0.04 -0.16 -0.04 0.93 0.58 1r39A1 ILE 134 HD13 -0.09 -0.04 -0.10 -0.04 0.88 0.61 1r39A1 LEU 135 H -0.26 0.75 -0.05 -0.55 8.37 8.25 1r39A1 LEU 135 HA -0.17 -0.09 0.39 -0.75 4.35 3.73 1r39A1 LEU 135 HB2 -0.43 0.21 0.11 -0.04 1.64 1.48 1r39A1 LEU 135 HB3 -0.20 -0.04 -0.01 -0.04 1.64 1.34 1r39A1 LEU 135 HG -0.11 0.09 0.01 -0.04 1.64 1.59 1r39A1 LEU 135 HD13 -0.05 -0.02 -0.16 -0.04 0.93 0.66 1r39A1 LEU 135 HD23 -0.03 -0.04 -0.04 -0.04 0.89 0.74 1r39A1 ARG 136 H -0.46 0.64 -0.17 -0.55 8.46 7.92 1r39A1 ARG 136 HA -0.20 0.00 0.43 -0.75 4.34 3.82 1r39A1 ARG 136 HB2 -0.72 0.08 0.10 -0.04 1.90 1.31 1r39A1 ARG 136 HB3 -0.26 0.10 0.18 -0.04 1.80 1.77 1r39A1 ARG 136 HG2 0.23 -0.07 -0.09 -0.04 1.67 1.70 1r39A1 ARG 136 HG3 0.03 -0.04 0.09 -0.04 1.67 1.71 1r39A1 ARG 136 HD2 -0.09 -0.02 0.01 -0.04 3.22 3.09 1r39A1 ARG 136 HD3 -0.02 -0.04 0.01 -0.04 3.22 3.14 1r39A1 GLY 137 H -0.20 0.67 -0.11 -0.55 8.43 8.24 1r39A1 GLY 137 HA2 -0.62 -0.02 0.40 -0.51 4.01 3.26 1r39A1 GLY 137 HA3 -0.19 0.14 0.29 -0.51 4.01 3.75 1r39A1 LEU 138 H -0.19 0.52 -0.21 -0.55 8.37 7.94 1r39A1 LEU 138 HA -0.23 0.01 0.48 -0.75 4.35 3.86 1r39A1 LEU 138 HB2 -0.21 0.12 0.16 -0.04 1.64 1.67 1r39A1 LEU 138 HB3 -0.49 -0.13 -0.02 -0.04 1.64 0.96 1r39A1 LEU 138 HG -0.15 0.16 -0.03 -0.04 1.64 1.59 1r39A1 LEU 138 HD13 -0.08 -0.03 -0.12 -0.04 0.93 0.67 1r39A1 LEU 138 HD23 -0.13 -0.03 0.03 -0.04 0.89 0.72 1r39A1 LYS 139 H -0.15 0.64 -0.15 -0.55 8.42 8.20 1r39A1 LYS 139 HA -0.03 -0.15 0.41 -0.75 4.32 3.79 1r39A1 LYS 139 HB2 -0.04 -0.03 -0.01 -0.04 1.87 1.75 1r39A1 LYS 139 HB3 -0.01 0.26 0.10 -0.04 1.79 2.10 1r39A1 LYS 139 HG2 0.05 0.01 -0.16 -0.04 1.46 1.32 1r39A1 LYS 139 HG3 0.04 -0.22 -0.00 -0.04 1.46 1.23 1r39A1 LYS 139 HD2 0.06 -0.08 -0.04 -0.04 1.69 1.60 1r39A1 LYS 139 HD3 0.08 0.18 -0.10 -0.04 1.68 1.80 1r39A1 LYS 139 HE2 0.08 0.00 -0.11 -0.04 2.99 2.92 1r39A1 LYS 139 HE3 0.07 -0.16 -0.02 -0.04 2.99 2.84 1r39A1 TYR 140 H -0.04 0.39 -0.22 -0.55 8.29 7.87 1r39A1 TYR 140 HA -0.01 0.01 0.48 -0.75 4.56 4.28 1r39A1 TYR 140 HB2 -0.36 0.15 0.08 -0.04 3.06 2.89 1r39A1 TYR 140 HB3 -0.44 0.11 0.14 -0.04 2.98 2.76 1r39A1 TYR 140 HD2 0.06 0.05 -0.34 -0.04 7.15 6.87 1r39A1 TYR 140 HE2 0.07 0.05 -0.14 -0.04 6.85 6.79 1r39A1 ILE 141 H 0.04 0.61 -0.04 -0.55 8.25 8.31 1r39A1 ILE 141 HA -0.05 0.03 0.33 -0.75 4.18 3.74 1r39A1 ILE 141 HB -0.01 -0.00 0.20 -0.04 1.89 2.03 1r39A1 ILE 141 HG12 0.17 -0.01 -0.02 -0.04 1.49 1.59 1r39A1 ILE 141 HG13 0.20 0.11 0.07 -0.04 1.21 1.54 1r39A1 ILE 141 HG23 0.16 0.03 -0.19 -0.04 0.93 0.88 1r39A1 ILE 141 HD13 0.27 -0.04 -0.10 -0.04 0.88 0.98 1r39A1 HIS 142 H 0.03 0.69 -0.12 -0.55 8.41 8.46 1r39A1 HIS 142 HA -0.01 0.04 0.51 -0.75 4.63 4.41 1r39A1 HIS 142 HB2 0.01 0.11 0.18 -0.04 3.26 3.52 1r39A1 HIS 142 HB3 0.02 -0.12 0.07 -0.04 3.20 3.12 1r39A1 HIS 142 HD2 0.03 0.25 0.03 -0.04 6.97 7.23 1r39A1 HIS 142 HE1 0.06 -0.02 0.05 -0.04 7.75 7.80 1r39A1 SER 143 H 0.02 0.61 -0.14 -0.55 8.46 8.40 1r39A1 SER 143 HA 0.03 -0.03 0.52 -0.75 4.49 4.25 1r39A1 SER 143 HB2 0.00 -0.02 0.18 -0.04 3.95 4.07 1r39A1 SER 143 HB3 0.02 0.06 0.23 -0.04 3.93 4.20 1r39A1 ALA 144 H -0.08 0.38 -0.44 -0.55 8.40 7.72 1r39A1 ALA 144 HA -0.00 0.12 0.52 -0.75 4.34 4.22 1r39A1 ALA 144 HB3 -0.08 0.01 0.07 -0.04 1.41 1.36 1r39A1 ASP 145 H 0.01 0.53 -0.54 -0.55 8.40 7.85 1r39A1 ASP 145 HA -0.01 -0.01 0.33 -0.75 4.63 4.18 1r39A1 ASP 145 HB2 0.02 0.24 -0.03 -0.04 2.71 2.90 1r39A1 ASP 145 HB3 0.01 -0.11 0.28 -0.04 2.70 2.84 1r39A1 ILE 146 H -0.02 0.42 -0.13 -0.55 8.25 7.98 1r39A1 ILE 146 HA -0.07 0.16 0.92 -0.75 4.18 4.43 1r39A1 ILE 146 HB -0.16 0.08 0.03 -0.04 1.89 1.79 1r39A1 ILE 146 HG12 -0.56 -0.03 -0.07 -0.04 1.49 0.79 1r39A1 ILE 146 HG13 -0.22 0.14 -0.33 -0.04 1.21 0.77 1r39A1 ILE 146 HG23 -0.28 -0.03 -0.24 -0.04 0.93 0.34 1r39A1 ILE 146 HD13 -0.77 -0.01 -0.04 -0.04 0.88 0.02 1r39A1 ILE 147 H -0.00 0.25 0.08 -0.55 8.25 8.02 1r39A1 ILE 147 HA 0.11 0.07 0.75 -0.75 4.18 4.35 1r39A1 ILE 147 HB 0.09 0.10 -0.00 -0.04 1.89 2.03 1r39A1 ILE 147 HG12 -0.06 -0.12 -0.15 -0.04 1.49 1.13 1r39A1 ILE 147 HG13 -0.00 0.10 -0.24 -0.04 1.21 1.02 1r39A1 ILE 147 HG23 0.12 -0.04 -0.18 -0.04 0.93 0.79 1r39A1 ILE 147 HD13 0.09 -0.00 -0.17 -0.04 0.88 0.75 1r39A1 HIS 148 H 0.30 0.10 0.12 -0.55 8.41 8.38 1r39A1 HIS 148 HA 0.23 0.19 0.53 -0.75 4.63 4.82 1r39A1 HIS 148 HB2 0.17 0.11 0.10 -0.04 3.26 3.60 1r39A1 HIS 148 HB3 0.10 -0.13 0.14 -0.04 3.20 3.26 1r39A1 HIS 148 HD2 -0.02 0.05 -0.07 -0.04 6.97 6.90 1r39A1 HIS 148 HE1 -0.08 0.25 -0.29 -0.04 7.75 7.59 1r39A1 ARG 149 H 0.20 0.01 -0.04 -0.55 8.46 8.08 1r39A1 ARG 149 HA 0.02 -0.04 0.28 -0.75 4.34 3.85 1r39A1 ARG 149 HB2 -0.01 0.42 0.16 -0.04 1.90 2.43 1r39A1 ARG 149 HB3 -0.09 0.01 0.02 -0.04 1.80 1.70 1r39A1 ARG 149 HG2 -0.20 -0.05 -0.06 -0.04 1.67 1.32 1r39A1 ARG 149 HG3 0.05 -0.13 -0.38 -0.04 1.67 1.17 1r39A1 ARG 149 HD2 0.01 0.10 -0.15 -0.04 3.22 3.14 1r39A1 ARG 149 HD3 0.02 -0.03 -0.07 -0.04 3.22 3.09 1r39A1 ASP 150 H 0.58 0.10 -0.61 -0.55 8.40 7.93 1r39A1 ASP 150 HA 0.08 0.22 0.67 -0.75 4.63 4.84 1r39A1 ASP 150 HB2 0.02 0.02 -0.27 -0.04 2.71 2.44 1r39A1 ASP 150 HB3 0.09 0.03 0.01 -0.04 2.70 2.79 1r39A1 LEU 151 H 0.04 0.00 -0.11 -0.55 8.37 7.75 1r39A1 LEU 151 HA -0.50 0.10 0.40 -0.75 4.35 3.59 1r39A1 LEU 151 HB2 -0.25 -0.14 0.09 -0.04 1.64 1.29 1r39A1 LEU 151 HB3 -0.08 0.03 0.04 -0.04 1.64 1.58 1r39A1 LEU 151 HG -0.21 0.02 -0.16 -0.04 1.64 1.25 1r39A1 LEU 151 HD13 -0.52 0.01 -0.01 -0.04 0.93 0.37 1r39A1 LEU 151 HD23 -0.11 -0.00 -0.04 -0.04 0.89 0.69 1r39A1 LYS 152 H -0.26 0.27 0.20 -0.55 8.42 8.08 1r39A1 LYS 152 HA -0.64 0.19 0.50 -0.75 4.32 3.61 1r39A1 LYS 152 HB2 -0.20 -0.09 -0.09 -0.04 1.87 1.45 1r39A1 LYS 152 HB3 -0.43 -0.05 0.02 -0.04 1.79 1.28 1r39A1 LYS 152 HG2 -0.04 0.02 -0.09 -0.04 1.46 1.30 1r39A1 LYS 152 HG3 -0.07 0.14 -0.89 -0.04 1.46 0.59 1r39A1 LYS 152 HD2 -0.04 -0.10 -0.15 -0.04 1.69 1.36 1r39A1 LYS 152 HD3 0.00 0.14 -0.09 -0.04 1.68 1.69 1r39A1 LYS 152 HE2 -0.05 0.24 -0.09 -0.04 2.99 3.05 1r39A1 LYS 152 HE3 -0.09 -0.18 -0.12 -0.04 2.99 2.55 1r39A1 PRO 153 HA -0.18 0.12 0.37 -0.51 4.44 4.24 1r39A1 PRO 153 HB2 -0.11 0.00 -0.01 -0.04 2.28 2.12 1r39A1 PRO 153 HB3 -0.09 0.05 -0.02 -0.04 2.02 1.92 1r39A1 PRO 153 HG2 -0.08 0.10 0.00 -0.04 2.03 2.01 1r39A1 PRO 153 HG3 -0.20 0.09 0.02 -0.04 2.03 1.90 1r39A1 PRO 153 HD2 -0.81 0.12 0.13 -0.04 3.68 3.08 1r39A1 PRO 153 HD3 -1.44 0.20 0.14 -0.04 3.65 2.51 1r39A1 SER 154 H -0.18 0.17 -0.33 -0.55 8.46 7.57 1r39A1 SER 154 HA -0.09 -0.01 0.52 -0.75 4.49 4.15 1r39A1 SER 154 HB2 -0.08 0.05 0.06 -0.04 3.95 3.95 1r39A1 SER 154 HB3 -0.08 -0.02 0.03 -0.04 3.93 3.82 1r39A1 ASN 155 H -0.16 0.45 -0.36 -0.55 8.53 7.92 1r39A1 ASN 155 HA -0.12 0.16 0.67 -0.75 4.76 4.72 1r39A1 ASN 155 HB2 -0.18 -0.11 0.14 -0.04 2.88 2.68 1r39A1 ASN 155 HB3 -0.10 0.11 0.15 -0.04 2.79 2.91 1r39A1 ASN 155 HD21 0.01 0.01 -0.01 -0.04 7.03 6.99 1r39A1 ASN 155 HD22 -0.03 -0.06 0.12 -0.04 7.74 7.73 1r39A1 LEU 156 H -0.13 0.24 -0.42 -0.55 8.37 7.51 1r39A1 LEU 156 HA -0.13 0.30 1.03 -0.75 4.35 4.79 1r39A1 LEU 156 HB2 -0.12 -0.09 0.18 -0.04 1.64 1.57 1r39A1 LEU 156 HB3 -0.12 0.07 -0.03 -0.04 1.64 1.51 1r39A1 LEU 156 HG -0.18 0.01 -0.37 -0.04 1.64 1.05 1r39A1 LEU 156 HD13 -0.15 -0.03 -0.16 -0.04 0.93 0.55 1r39A1 LEU 156 HD23 -0.17 0.03 -0.07 -0.04 0.89 0.63 1r39A1 ALA 157 H -0.11 0.50 0.18 -0.55 8.40 8.43 1r39A1 ALA 157 HA -0.08 0.12 0.64 -0.75 4.34 4.27 1r39A1 ALA 157 HB3 -0.09 -0.02 -0.02 -0.04 1.41 1.24 1r39A1 VAL 158 H -0.07 0.80 0.35 -0.55 8.24 8.78 1r39A1 VAL 158 HA -0.06 0.45 0.97 -0.75 4.13 4.73 1r39A1 VAL 158 HB -0.05 -0.02 -0.13 -0.04 2.12 1.87 1r39A1 VAL 158 HG13 -0.04 0.05 -0.13 -0.04 0.97 0.80 1r39A1 VAL 158 HG23 -0.08 0.00 -0.38 -0.04 0.95 0.46 1r39A1 ASN 159 H -0.01 0.26 0.20 -0.55 8.53 8.43 1r39A1 ASN 159 HA -0.02 0.31 0.97 -0.75 4.76 5.27 1r39A1 ASN 159 HB2 0.01 -0.01 0.22 -0.04 2.88 3.05 1r39A1 ASN 159 HB3 -0.01 0.12 -0.03 -0.04 2.79 2.83 1r39A1 ASN 159 HD21 0.06 0.01 -0.04 -0.04 7.03 7.03 1r39A1 ASN 159 HD22 0.05 0.11 -0.03 -0.04 7.74 7.83 1r39A1 GLU 160 H 0.01 0.23 0.17 -0.55 8.60 8.47 1r39A1 GLU 160 HA 0.00 0.11 0.35 -0.75 4.29 4.00 1r39A1 GLU 160 HB2 0.01 0.04 0.15 -0.04 2.09 2.24 1r39A1 GLU 160 HB3 0.02 -0.00 0.11 -0.04 1.99 2.08 1r39A1 GLU 160 HG2 0.02 0.01 -0.09 -0.04 2.34 2.24 1r39A1 GLU 160 HG3 0.01 0.01 0.11 -0.04 2.34 2.43 1r39A1 ASP 161 H 0.05 0.01 -0.40 -0.55 8.40 7.51 1r39A1 ASP 161 HA 0.06 0.23 0.76 -0.75 4.63 4.93 1r39A1 ASP 161 HB2 0.08 -0.04 0.02 -0.04 2.71 2.73 1r39A1 ASP 161 HB3 0.08 0.05 0.13 -0.04 2.70 2.92 1r39A1 CYS 162 H 0.05 0.60 -0.25 -0.55 8.50 8.35 1r39A1 CYS 162 HA 0.04 0.06 0.25 -0.75 4.58 4.18 1r39A1 CYS 162 HB2 0.19 -0.03 -0.39 -0.04 2.97 2.70 1r39A1 CYS 162 HB3 0.50 0.15 0.18 -0.04 2.97 3.75 1r39A1 GLU 163 H 0.08 -0.10 -0.27 -0.55 8.60 7.76 1r39A1 GLU 163 HA -0.04 0.15 0.59 -0.75 4.29 4.24 1r39A1 GLU 163 HB2 0.04 -0.06 -0.04 -0.04 2.09 1.99 1r39A1 GLU 163 HB3 0.05 0.09 0.01 -0.04 1.99 2.09 1r39A1 GLU 163 HG2 0.22 0.14 -0.17 -0.04 2.34 2.48 1r39A1 GLU 163 HG3 0.11 -0.21 -0.14 -0.04 2.34 2.05 1r39A1 LEU 164 H -0.15 0.18 0.17 -0.55 8.37 8.02 1r39A1 LEU 164 HA -0.09 0.41 1.05 -0.75 4.35 4.97 1r39A1 LEU 164 HB2 -0.15 0.00 -0.19 -0.04 1.64 1.26 1r39A1 LEU 164 HB3 -0.21 -0.04 0.04 -0.04 1.64 1.38 1r39A1 LEU 164 HG -0.12 0.04 -0.11 -0.04 1.64 1.41 1r39A1 LEU 164 HD13 -0.14 0.01 -0.08 -0.04 0.93 0.67 1r39A1 LEU 164 HD23 -0.14 -0.02 -0.48 -0.04 0.89 0.21 1r39A1 LYS 165 H -0.09 0.51 0.24 -0.55 8.42 8.53 1r39A1 LYS 165 HA -0.05 0.21 0.61 -0.75 4.32 4.33 1r39A1 LYS 165 HB2 -0.05 -0.11 -0.10 -0.04 1.87 1.57 1r39A1 LYS 165 HB3 -0.03 -0.04 -0.31 -0.04 1.79 1.38 1r39A1 LYS 165 HG2 0.00 0.37 -0.08 -0.04 1.46 1.71 1r39A1 LYS 165 HG3 -0.01 -0.10 -0.47 -0.04 1.46 0.84 1r39A1 LYS 165 HD2 0.01 -0.10 -0.18 -0.04 1.69 1.37 1r39A1 LYS 165 HD3 0.04 0.01 -0.24 -0.04 1.68 1.45 1r39A1 LYS 165 HE2 0.11 -0.06 -0.15 -0.04 2.99 2.85 1r39A1 LYS 165 HE3 0.21 -0.08 -0.10 -0.04 2.99 2.99 1r39A1 ILE 166 H -0.06 0.65 0.25 -0.55 8.25 8.54 1r39A1 ILE 166 HA -0.15 0.13 0.77 -0.75 4.18 4.17 1r39A1 ILE 166 HB -0.03 -0.00 0.25 -0.04 1.89 2.07 1r39A1 ILE 166 HG12 -0.15 -0.05 0.03 -0.04 1.49 1.27 1r39A1 ILE 166 HG13 -0.11 0.07 0.06 -0.04 1.21 1.18 1r39A1 ILE 166 HG23 -0.14 -0.01 -0.10 -0.04 0.93 0.64 1r39A1 ILE 166 HD13 -0.08 -0.00 -0.01 -0.04 0.88 0.75 1r39A1 LEU 167 H -0.18 0.81 0.37 -0.55 8.37 8.83 1r39A1 LEU 167 HA -0.26 0.13 0.80 -0.75 4.35 4.26 1r39A1 LEU 167 HB2 -0.15 0.01 -0.02 -0.04 1.64 1.44 1r39A1 LEU 167 HB3 -0.16 -0.10 0.07 -0.04 1.64 1.41 1r39A1 LEU 167 HG -0.13 0.01 -0.18 -0.04 1.64 1.31 1r39A1 LEU 167 HD13 -0.11 0.00 -0.13 -0.04 0.93 0.65 1r39A1 LEU 167 HD23 -0.10 -0.00 -0.16 -0.04 0.89 0.58 1r39A1 ASP 168 H -0.22 0.08 0.08 -0.55 8.40 7.80 1r39A1 ASP 168 HA -0.18 -0.02 0.33 -0.75 4.63 4.00 1r39A1 ASP 168 HB2 -0.12 0.09 0.01 -0.04 2.71 2.66 1r39A1 ASP 168 HB3 -0.14 -0.02 0.08 -0.04 2.70 2.58 1r39A1 PHE 169 H -0.28 0.02 -0.05 -0.55 8.34 7.48 1r39A1 PHE 169 HA -1.50 0.01 0.40 -0.75 4.62 2.78 1r39A1 PHE 169 HB2 -0.25 0.10 -0.08 -0.04 3.15 2.88 1r39A1 PHE 169 HB3 -0.49 -0.07 0.16 -0.04 3.06 2.62 1r39A1 PHE 169 HD2 -0.05 -0.08 -0.05 -0.04 7.28 7.06 1r39A1 PHE 169 HE2 0.02 0.01 -0.09 -0.04 7.38 7.28 1r39A1 PHE 169 HZ 0.03 0.10 -0.07 -0.04 7.32 7.34 1r39A1 GLY 170 H -0.43 0.45 0.31 -0.55 8.43 8.21 1r39A1 GLY 170 HA2 -0.06 0.01 0.46 -0.51 4.01 3.90 1r39A1 GLY 170 HA3 -0.06 0.01 0.38 -0.51 4.01 3.83 1r39A1 LEU 171 H -0.03 0.18 0.08 -0.55 8.37 8.05 1r39A1 LEU 171 HA 0.00 0.24 0.64 -0.75 4.35 4.48 1r39A1 LEU 171 HB2 -0.02 -0.03 0.07 -0.04 1.64 1.62 1r39A1 LEU 171 HB3 -0.00 -0.01 0.04 -0.04 1.64 1.62 1r39A1 LEU 171 HG -0.01 0.33 -0.39 -0.04 1.64 1.53 1r39A1 LEU 171 HD13 -0.03 -0.03 -0.05 -0.04 0.93 0.77 1r39A1 LEU 171 HD23 0.03 -0.00 -0.15 -0.04 0.89 0.73 1r39A1 THR 175 HA -0.00 -0.06 0.26 -0.75 4.39 3.83 1r39A1 THR 175 HB -0.00 -0.08 0.06 -0.04 4.32 4.26 1r39A1 THR 175 HG23 0.00 0.02 0.07 -0.04 1.22 1.27 1r39A1 ASP 176 H -0.00 0.13 0.13 -0.55 8.40 8.11 1r39A1 ASP 176 HA 0.01 0.20 0.50 -0.75 4.63 4.59 1r39A1 ASP 176 HB2 0.00 0.04 0.11 -0.04 2.71 2.82 1r39A1 ASP 176 HB3 -0.01 -0.02 0.01 -0.04 2.70 2.64 1r39A1 ASP 177 H -0.00 0.07 -0.15 -0.55 8.40 7.78 1r39A1 ASP 177 HA 0.00 0.05 0.34 -0.75 4.63 4.27 1r39A1 ASP 177 HB2 -0.00 0.01 0.08 -0.04 2.71 2.75 1r39A1 ASP 177 HB3 -0.01 -0.00 0.02 -0.04 2.70 2.66 1r39A1 GLU 178 H -0.01 0.25 -0.54 -0.55 8.60 7.75 1r39A1 GLU 178 HA -0.03 0.06 0.43 -0.75 4.29 4.00 1r39A1 GLU 178 HB2 -0.03 0.16 -0.04 -0.04 2.09 2.14 1r39A1 GLU 178 HB3 -0.05 -0.04 0.05 -0.04 1.99 1.92 1r39A1 GLU 178 HG2 -0.03 -0.03 -0.01 -0.04 2.34 2.24 1r39A1 GLU 178 HG3 -0.02 -0.12 -0.05 -0.04 2.34 2.11 1r39A1 MET 179 H 0.00 0.85 -0.36 -0.55 8.47 8.42 1r39A1 MET 179 HA -0.09 0.11 0.72 -0.75 4.52 4.51 1r39A1 MET 179 HB2 0.03 0.06 0.16 -0.04 2.15 2.36 1r39A1 MET 179 HB3 -0.00 -0.08 0.12 -0.04 2.03 2.03 1r39A1 MET 179 HG2 -0.10 -0.02 -0.11 -0.04 2.63 2.37 1r39A1 MET 179 HG3 -0.05 -0.00 -0.23 -0.04 2.56 2.23 1r39A1 MET 179 HE3 -0.04 -0.01 0.05 -0.04 2.10 2.07 1r39A1 THR 180 H 0.01 0.33 -0.26 -0.55 8.28 7.81 1r39A1 THR 180 HA 0.14 0.06 0.82 -0.75 4.39 4.65 1r39A1 THR 180 HB 0.05 -0.07 0.04 -0.04 4.32 4.30 1r39A1 THR 180 HG23 0.04 -0.00 -0.08 -0.04 1.22 1.14 1r39A1 GLY 181 H 0.11 -0.03 0.20 -0.55 8.43 8.16 1r39A1 GLY 181 HA2 0.12 0.19 0.43 -0.51 4.01 4.24 1r39A1 GLY 181 HA3 0.08 0.08 0.53 -0.51 4.01 4.20 1r39A1 TYR 182 H 0.25 0.10 0.11 -0.55 8.29 8.20 1r39A1 TYR 182 HA 0.37 0.32 0.48 -0.75 4.56 4.98 1r39A1 TYR 182 HB2 0.15 -0.04 0.16 -0.04 3.06 3.29 1r39A1 TYR 182 HB3 0.14 -0.03 0.23 -0.04 2.98 3.29 1r39A1 TYR 182 HD2 0.22 -0.03 -0.15 -0.04 7.15 7.16 1r39A1 TYR 182 HE2 0.07 0.11 -0.04 -0.04 6.85 6.96 1r39A1 VAL 183 H -0.25 0.52 0.03 -0.55 8.24 7.99 1r39A1 VAL 183 HA -0.64 0.14 0.90 -0.75 4.13 3.78 1r39A1 VAL 183 HB -0.35 -0.15 -0.05 -0.04 2.12 1.53 1r39A1 VAL 183 HG13 -0.11 -0.00 -0.30 -0.04 0.97 0.52 1r39A1 VAL 183 HG23 -0.22 0.04 -0.40 -0.04 0.95 0.33 1r39A1 ALA 184 H -0.97 0.22 0.12 -0.55 8.40 7.22 1r39A1 ALA 184 HA -1.55 0.08 0.41 -0.75 4.34 2.52 1r39A1 ALA 184 HB3 -0.21 0.02 0.06 -0.04 1.41 1.24 1r39A1 THR 185 H -0.38 0.12 -0.23 -0.55 8.28 7.24 1r39A1 THR 185 HA -0.07 0.05 0.31 -0.75 4.39 3.92 1r39A1 THR 185 HB -0.10 0.03 0.02 -0.04 4.32 4.23 1r39A1 THR 185 HG23 -0.11 -0.03 0.01 -0.04 1.22 1.05 1r39A1 ARG 186 H -0.40 0.22 -0.57 -0.55 8.46 7.15 1r39A1 ARG 186 HA -0.07 0.19 0.92 -0.75 4.34 4.63 1r39A1 ARG 186 HB2 -0.20 0.01 -0.03 -0.04 1.90 1.64 1r39A1 ARG 186 HB3 -0.19 0.09 -0.01 -0.04 1.80 1.64 1r39A1 ARG 186 HG2 -0.18 -0.06 0.08 -0.04 1.67 1.47 1r39A1 ARG 186 HG3 -0.24 -0.01 0.09 -0.04 1.67 1.47 1r39A1 ARG 186 HD2 -1.06 -0.10 0.02 -0.04 3.22 2.04 1r39A1 ARG 186 HD3 -0.70 0.35 0.10 -0.04 3.22 2.93 1r39A1 TRP 187 H -0.26 0.14 0.03 -0.55 7.97 7.33 1r39A1 TRP 187 HA -0.10 0.11 0.38 -0.75 4.62 4.26 1r39A1 TRP 187 HB2 -0.49 0.03 0.09 -0.04 3.23 2.81 1r39A1 TRP 187 HB3 -0.39 -0.08 0.01 -0.04 3.23 2.73 1r39A1 TRP 187 HD1 -0.12 -0.03 0.04 -0.04 7.22 7.07 1r39A1 TRP 187 HE1 -0.25 0.33 -0.08 -0.04 10.20 10.16 1r39A1 TRP 187 HE3 -0.16 0.00 -0.04 -0.04 7.59 7.36 1r39A1 TRP 187 HZ2 -1.84 0.03 -0.35 -0.04 7.44 5.24 1r39A1 TRP 187 HZ3 -0.11 0.01 -0.06 -0.04 7.13 6.94 1r39A1 TRP 187 HH2 -0.47 0.04 -0.13 -0.04 7.19 6.60 1r39A1 TYR 188 H 0.28 0.14 -0.52 -0.55 8.29 7.64 1r39A1 TYR 188 HA 0.27 0.18 0.83 -0.75 4.56 5.09 1r39A1 TYR 188 HB2 0.08 0.13 0.03 -0.04 3.06 3.26 1r39A1 TYR 188 HB3 0.11 -0.03 0.17 -0.04 2.98 3.19 1r39A1 TYR 188 HD2 0.06 0.11 -0.05 -0.04 7.15 7.22 1r39A1 TYR 188 HE2 0.07 0.00 -0.07 -0.04 6.85 6.82 1r39A1 ARG 189 H 0.17 0.49 -0.22 -0.55 8.46 8.35 1r39A1 ARG 189 HA 0.13 0.05 0.66 -0.75 4.34 4.43 1r39A1 ARG 189 HB2 -0.03 0.15 0.15 -0.04 1.90 2.13 1r39A1 ARG 189 HB3 -0.08 -0.04 0.02 -0.04 1.80 1.65 1r39A1 ARG 189 HG2 0.01 0.01 0.01 -0.04 1.67 1.66 1r39A1 ARG 189 HG3 0.05 -0.02 -0.02 -0.04 1.67 1.63 1r39A1 ARG 189 HD2 -0.07 0.00 0.10 -0.04 3.22 3.22 1r39A1 ARG 189 HD3 -0.08 -0.07 0.00 -0.04 3.22 3.03 1r39A1 ALA 190 H -0.05 0.09 0.20 -0.55 8.40 8.09 1r39A1 ALA 190 HA -1.71 0.19 0.45 -0.75 4.34 2.52 1r39A1 ALA 190 HB3 -0.26 -0.01 0.17 -0.04 1.41 1.27 1r39A1 PRO 191 HA -0.53 0.11 0.45 -0.51 4.44 3.96 1r39A1 PRO 191 HB2 -0.73 0.03 -0.00 -0.04 2.28 1.54 1r39A1 PRO 191 HB3 -0.51 0.10 0.11 -0.04 2.02 1.68 1r39A1 PRO 191 HG2 -0.45 -0.08 0.14 -0.04 2.03 1.60 1r39A1 PRO 191 HG3 -0.62 0.13 0.07 -0.04 2.03 1.57 1r39A1 PRO 191 HD2 -1.59 0.09 0.25 -0.04 3.68 2.38 1r39A1 PRO 191 HD3 -1.70 0.26 0.19 -0.04 3.65 2.35 1r39A1 GLU 192 H -0.35 0.20 -0.10 -0.55 8.60 7.80 1r39A1 GLU 192 HA -0.24 0.07 0.30 -0.75 4.29 3.67 1r39A1 GLU 192 HB2 0.19 0.00 0.00 -0.04 2.09 2.24 1r39A1 GLU 192 HB3 0.16 0.08 0.07 -0.04 1.99 2.26 1r39A1 GLU 192 HG2 -0.02 0.02 -0.24 -0.04 2.34 2.06 1r39A1 GLU 192 HG3 0.07 0.04 -0.11 -0.04 2.34 2.30 1r39A1 ILE 193 H -0.22 0.23 -0.44 -0.55 8.25 7.26 1r39A1 ILE 193 HA 0.01 0.19 0.95 -0.75 4.18 4.58 1r39A1 ILE 193 HB -0.17 0.04 0.10 -0.04 1.89 1.83 1r39A1 ILE 193 HG12 -0.17 0.18 0.11 -0.04 1.49 1.56 1r39A1 ILE 193 HG13 -0.15 0.09 -0.16 -0.04 1.21 0.95 1r39A1 ILE 193 HG23 0.04 -0.02 -0.03 -0.04 0.93 0.88 1r39A1 ILE 193 HD13 -0.14 -0.02 0.07 -0.04 0.88 0.75 1r39A1 MET 194 H -0.28 0.39 -0.02 -0.55 8.47 8.02 1r39A1 MET 194 HA -0.10 0.05 0.38 -0.75 4.52 4.10 1r39A1 MET 194 HB2 -0.22 0.12 0.03 -0.04 2.15 2.04 1r39A1 MET 194 HB3 -0.32 0.02 0.14 -0.04 2.03 1.83 1r39A1 MET 194 HG2 -0.06 -0.08 -0.10 -0.04 2.63 2.36 1r39A1 MET 194 HG3 -0.27 0.00 0.08 -0.04 2.56 2.33 1r39A1 MET 194 HE3 -0.17 -0.03 -0.01 -0.04 2.10 1.84 1r39A1 LEU 195 H -0.50 0.46 -0.23 -0.55 8.37 7.55 1r39A1 LEU 195 HA -0.14 0.18 0.83 -0.75 4.35 4.46 1r39A1 LEU 195 HB2 -1.41 0.03 -0.02 -0.04 1.64 0.20 1r39A1 LEU 195 HB3 -0.26 -0.04 0.10 -0.04 1.64 1.39 1r39A1 LEU 195 HG -0.37 -0.01 -0.18 -0.04 1.64 1.04 1r39A1 LEU 195 HD13 -0.28 -0.01 -0.05 -0.04 0.93 0.55 1r39A1 LEU 195 HD23 -0.05 0.01 -0.10 -0.04 0.89 0.71 1r39A1 ASN 196 H -0.12 0.35 -0.57 -0.55 8.53 7.64 1r39A1 ASN 196 HA 0.03 0.08 0.38 -0.75 4.76 4.50 1r39A1 ASN 196 HB2 0.04 0.05 0.03 -0.04 2.88 2.96 1r39A1 ASN 196 HB3 0.04 -0.05 0.14 -0.04 2.79 2.87 1r39A1 ASN 196 HD21 -0.02 -0.00 -0.09 -0.04 7.03 6.87 1r39A1 ASN 196 HD22 -0.01 0.00 -0.22 -0.04 7.74 7.47 1r39A1 TRP 197 H 0.08 0.38 -0.04 -0.55 7.97 7.84 1r39A1 TRP 197 HA -0.03 0.08 0.57 -0.75 4.62 4.49 1r39A1 TRP 197 HB2 -0.04 -0.06 0.10 -0.04 3.23 3.19 1r39A1 TRP 197 HB3 -0.03 -0.03 -0.01 -0.04 3.23 3.13 1r39A1 TRP 197 HD1 -0.01 0.11 -0.15 -0.04 7.22 7.13 1r39A1 TRP 197 HE1 0.04 -0.02 -0.04 -0.04 10.20 10.14 1r39A1 TRP 197 HE3 -0.06 -0.05 -0.09 -0.04 7.59 7.35 1r39A1 TRP 197 HZ2 0.06 0.02 -0.06 -0.04 7.44 7.42 1r39A1 TRP 197 HZ3 -0.09 0.01 -0.09 -0.04 7.13 6.92 1r39A1 TRP 197 HH2 -0.03 0.05 -0.05 -0.04 7.19 7.11 1r39A1 MET 198 H 0.13 0.35 0.02 -0.55 8.47 8.43 1r39A1 MET 198 HA -0.12 0.09 0.51 -0.75 4.52 4.24 1r39A1 MET 198 HB2 0.02 -0.05 0.17 -0.04 2.15 2.25 1r39A1 MET 198 HB3 0.04 0.24 -0.01 -0.04 2.03 2.26 1r39A1 MET 198 HG2 0.19 -0.15 -0.19 -0.04 2.63 2.44 1r39A1 MET 198 HG3 0.10 0.10 -0.28 -0.04 2.56 2.44 1r39A1 MET 198 HE3 0.09 0.03 -0.21 -0.04 2.10 1.97 1r39A1 HIS 199 H -0.17 0.14 0.14 -0.55 8.41 7.98 1r39A1 HIS 199 HA -0.22 0.06 0.51 -0.75 4.63 4.23 1r39A1 HIS 199 HB2 -0.07 -0.02 0.10 -0.04 3.26 3.23 1r39A1 HIS 199 HB3 -0.18 0.07 0.04 -0.04 3.20 3.09 1r39A1 HIS 199 HD2 -0.03 0.01 0.07 -0.04 6.97 6.98 1r39A1 HIS 199 HE1 -0.04 0.01 -0.00 -0.04 7.75 7.67 1r39A1 TYR 200 H -0.74 0.15 0.20 -0.55 8.29 7.35 1r39A1 TYR 200 HA 0.04 0.08 0.77 -0.75 4.56 4.69 1r39A1 TYR 200 HB2 0.02 0.00 0.02 -0.04 3.06 3.07 1r39A1 TYR 200 HB3 0.01 -0.01 0.06 -0.04 2.98 2.99 1r39A1 TYR 200 HD2 0.02 0.02 0.02 -0.04 7.15 7.16 1r39A1 TYR 200 HE2 0.02 0.03 0.03 -0.04 6.85 6.89 1r39A1 ASN 201 H 0.12 0.10 0.20 -0.55 8.53 8.40 1r39A1 ASN 201 HA 0.04 0.29 0.81 -0.75 4.76 5.15 1r39A1 ASN 201 HB2 0.00 -0.01 0.16 -0.04 2.88 2.99 1r39A1 ASN 201 HB3 0.03 0.13 -0.03 -0.04 2.79 2.88 1r39A1 ASN 201 HD21 0.05 0.13 -0.07 -0.04 7.03 7.09 1r39A1 ASN 201 HD22 0.02 0.08 -0.00 -0.04 7.74 7.80 1r39A1 GLN 202 H -0.06 0.28 0.13 -0.55 8.47 8.27 1r39A1 GLN 202 HA -0.09 0.02 0.36 -0.75 4.36 3.89 1r39A1 GLN 202 HB2 -1.27 0.00 0.11 -0.04 2.15 0.95 1r39A1 GLN 202 HB3 -0.51 0.13 0.08 -0.04 2.02 1.68 1r39A1 GLN 202 HG2 -0.12 -0.05 0.13 -0.04 2.40 2.31 1r39A1 GLN 202 HG3 -0.14 0.01 -0.04 -0.04 2.39 2.17 1r39A1 GLN 202 HE21 -0.06 0.25 0.10 -0.04 6.97 7.22 1r39A1 GLN 202 HE22 -0.15 -0.05 0.01 -0.04 7.69 7.46 1r39A1 THR 203 H 0.03 0.09 -0.50 -0.55 8.28 7.36 1r39A1 THR 203 HA 0.12 0.10 0.43 -0.75 4.39 4.29 1r39A1 THR 203 HB 0.13 0.11 0.15 -0.04 4.32 4.66 1r39A1 THR 203 HG23 0.07 0.06 -0.00 -0.04 1.22 1.30 1r39A1 VAL 204 H 0.10 0.57 -0.21 -0.55 8.24 8.15 1r39A1 VAL 204 HA 0.13 0.05 0.48 -0.75 4.13 4.04 1r39A1 VAL 204 HB 0.10 0.07 0.11 -0.04 2.12 2.36 1r39A1 VAL 204 HG13 0.03 -0.02 -0.04 -0.04 0.97 0.90 1r39A1 VAL 204 HG23 0.09 -0.02 0.10 -0.04 0.95 1.08 1r39A1 ASP 205 H 0.16 0.40 -0.16 -0.55 8.40 8.26 1r39A1 ASP 205 HA 0.15 0.04 0.47 -0.75 4.63 4.54 1r39A1 ASP 205 HB2 0.34 0.20 0.17 -0.04 2.71 3.38 1r39A1 ASP 205 HB3 0.14 0.03 0.03 -0.04 2.70 2.85 1r39A1 ILE 206 H 0.20 0.23 -0.13 -0.55 8.25 8.01 1r39A1 ILE 206 HA 0.10 -0.01 0.43 -0.75 4.18 3.94 1r39A1 ILE 206 HB 0.18 0.17 0.19 -0.04 1.89 2.38 1r39A1 ILE 206 HG12 0.21 -0.07 0.10 -0.04 1.49 1.69 1r39A1 ILE 206 HG13 0.14 0.24 0.11 -0.04 1.21 1.66 1r39A1 ILE 206 HG23 0.10 0.06 -0.02 -0.04 0.93 1.03 1r39A1 ILE 206 HD13 0.09 -0.06 -0.08 -0.04 0.88 0.79 1r39A1 TRP 207 H 0.35 0.33 -0.25 -0.55 7.97 7.84 1r39A1 TRP 207 HA 0.10 0.13 0.42 -0.75 4.62 4.51 1r39A1 TRP 207 HB2 0.08 0.04 0.14 -0.04 3.23 3.45 1r39A1 TRP 207 HB3 0.08 0.11 0.19 -0.04 3.23 3.56 1r39A1 TRP 207 HD1 0.10 0.18 -0.58 -0.04 7.22 6.88 1r39A1 TRP 207 HE1 0.12 0.12 -0.28 -0.04 10.20 10.11 1r39A1 TRP 207 HE3 0.10 0.12 -0.01 -0.04 7.59 7.76 1r39A1 TRP 207 HZ2 -0.35 0.02 -0.06 -0.04 7.44 7.01 1r39A1 TRP 207 HZ3 0.11 -0.01 -0.50 -0.04 7.13 6.69 1r39A1 TRP 207 HH2 -0.01 0.03 -0.11 -0.04 7.19 7.06 1r39A1 SER 208 H 0.28 0.25 -0.18 -0.55 8.46 8.27 1r39A1 SER 208 HA 0.28 0.18 0.46 -0.75 4.49 4.65 1r39A1 SER 208 HB2 0.09 0.03 0.16 -0.04 3.95 4.19 1r39A1 SER 208 HB3 0.10 0.02 -0.00 -0.04 3.93 4.00 1r39A1 VAL 209 H 0.06 0.48 -0.20 -0.55 8.24 8.03 1r39A1 VAL 209 HA -0.01 -0.02 0.39 -0.75 4.13 3.74 1r39A1 VAL 209 HB 0.02 0.18 0.14 -0.04 2.12 2.41 1r39A1 VAL 209 HG13 -0.00 -0.02 -0.14 -0.04 0.97 0.77 1r39A1 VAL 209 HG23 -0.02 0.03 -0.04 -0.04 0.95 0.88 1r39A1 GLY 210 H -0.07 0.55 -0.18 -0.55 8.43 8.18 1r39A1 GLY 210 HA2 -0.12 -0.03 0.39 -0.51 4.01 3.74 1r39A1 GLY 210 HA3 -0.21 0.11 0.26 -0.51 4.01 3.66 1r39A1 CYS 211 H -0.17 0.51 -0.21 -0.55 8.50 8.08 1r39A1 CYS 211 HA -0.19 -0.00 0.39 -0.75 4.58 4.02 1r39A1 CYS 211 HB2 0.20 0.17 0.17 -0.04 2.97 3.46 1r39A1 CYS 211 HB3 0.00 -0.10 0.02 -0.04 2.97 2.85 1r39A1 ILE 212 H 0.07 0.54 -0.22 -0.55 8.25 8.08 1r39A1 ILE 212 HA 0.16 -0.01 0.43 -0.75 4.18 4.00 1r39A1 ILE 212 HB -0.01 0.11 0.13 -0.04 1.89 2.08 1r39A1 ILE 212 HG12 -0.17 -0.12 -0.06 -0.04 1.49 1.10 1r39A1 ILE 212 HG13 0.12 0.10 -0.02 -0.04 1.21 1.36 1r39A1 ILE 212 HG23 -0.04 -0.02 -0.20 -0.04 0.93 0.63 1r39A1 ILE 212 HD13 -0.15 -0.03 -0.33 -0.04 0.88 0.34 1r39A1 MET 213 H -0.03 0.80 -0.01 -0.55 8.47 8.68 1r39A1 MET 213 HA -0.00 -0.01 0.36 -0.75 4.52 4.11 1r39A1 MET 213 HB2 0.00 -0.02 0.06 -0.04 2.15 2.15 1r39A1 MET 213 HB3 -0.09 0.11 0.12 -0.04 2.03 2.13 1r39A1 MET 213 HG2 -0.16 0.02 -0.32 -0.04 2.63 2.13 1r39A1 MET 213 HG3 0.01 -0.05 -0.02 -0.04 2.56 2.45 1r39A1 MET 213 HE3 -0.46 -0.01 -0.03 -0.04 2.10 1.55 1r39A1 ALA 214 H -0.12 0.66 -0.19 -0.55 8.40 8.21 1r39A1 ALA 214 HA -0.26 -0.01 0.39 -0.75 4.34 3.71 1r39A1 ALA 214 HB3 -0.10 0.03 0.08 -0.04 1.41 1.39 1r39A1 GLU 215 H -0.03 0.41 -0.24 -0.55 8.60 8.19 1r39A1 GLU 215 HA -0.02 0.25 0.41 -0.75 4.29 4.17 1r39A1 GLU 215 HB2 0.02 -0.02 0.13 -0.04 2.09 2.17 1r39A1 GLU 215 HB3 0.06 0.12 0.13 -0.04 1.99 2.27 1r39A1 GLU 215 HG2 0.05 -0.00 -0.36 -0.04 2.34 1.98 1r39A1 GLU 215 HG3 0.01 -0.03 -0.49 -0.04 2.34 1.80 1r39A1 LEU 216 H 0.01 0.53 -0.13 -0.55 8.37 8.23 1r39A1 LEU 216 HA 0.02 0.02 0.41 -0.75 4.35 4.05 1r39A1 LEU 216 HB2 0.02 0.09 0.09 -0.04 1.64 1.79 1r39A1 LEU 216 HB3 0.04 -0.06 -0.00 -0.04 1.64 1.57 1r39A1 LEU 216 HG 0.01 0.16 -0.01 -0.04 1.64 1.76 1r39A1 LEU 216 HD13 0.01 -0.03 -0.11 -0.04 0.93 0.76 1r39A1 LEU 216 HD23 0.01 -0.02 -0.04 -0.04 0.89 0.79 1r39A1 LEU 217 H -0.01 0.39 -0.44 -0.55 8.37 7.76 1r39A1 LEU 217 HA 0.03 0.03 0.57 -0.75 4.35 4.23 1r39A1 LEU 217 HB2 -0.04 0.18 0.16 -0.04 1.64 1.91 1r39A1 LEU 217 HB3 0.00 -0.07 0.01 -0.04 1.64 1.54 1r39A1 LEU 217 HG -0.03 0.17 0.02 -0.04 1.64 1.76 1r39A1 LEU 217 HD13 -0.23 -0.04 -0.09 -0.04 0.93 0.53 1r39A1 LEU 217 HD23 0.04 -0.04 -0.00 -0.04 0.89 0.85 1r39A1 THR 218 H 0.03 0.36 -0.00 -0.55 8.28 8.11 1r39A1 THR 218 HA 0.03 0.20 0.87 -0.75 4.39 4.74 1r39A1 THR 218 HB -0.02 -0.03 0.05 -0.04 4.32 4.29 1r39A1 THR 218 HG23 0.11 0.02 -0.05 -0.04 1.22 1.26 1r39A1 GLY 219 H 0.01 0.80 0.08 -0.55 8.43 8.77 1r39A1 GLY 219 HA2 0.01 -0.00 0.32 -0.51 4.01 3.83 1r39A1 GLY 219 HA3 0.01 0.08 0.57 -0.51 4.01 4.16 1r39A1 ARG 220 H -0.02 0.08 -0.30 -0.55 8.46 7.67 1r39A1 ARG 220 HA -0.04 0.14 0.89 -0.75 4.34 4.57 1r39A1 ARG 220 HB2 -0.09 -0.00 -0.14 -0.04 1.90 1.63 1r39A1 ARG 220 HB3 -0.10 0.02 -0.03 -0.04 1.80 1.65 1r39A1 ARG 220 HG2 -0.03 0.15 -0.44 -0.04 1.67 1.31 1r39A1 ARG 220 HG3 -0.06 -0.01 -0.11 -0.04 1.67 1.45 1r39A1 ARG 220 HD2 -0.05 -0.06 -0.04 -0.04 3.22 3.03 1r39A1 ARG 220 HD3 -0.03 0.08 -0.05 -0.04 3.22 3.18 1r39A1 THR 221 H -0.13 0.13 0.07 -0.55 8.28 7.80 1r39A1 THR 221 HA -0.14 0.02 0.40 -0.75 4.39 3.92 1r39A1 THR 221 HB -0.50 0.04 -0.01 -0.04 4.32 3.80 1r39A1 THR 221 HG23 -0.61 -0.05 -0.17 -0.04 1.22 0.34 1r39A1 LEU 222 H -0.28 0.13 0.15 -0.55 8.37 7.82 1r39A1 LEU 222 HA -0.40 0.13 0.42 -0.75 4.35 3.75 1r39A1 LEU 222 HB2 -0.35 0.03 0.13 -0.04 1.64 1.41 1r39A1 LEU 222 HB3 -0.65 -0.04 0.14 -0.04 1.64 1.05 1r39A1 LEU 222 HG -2.16 0.02 -0.18 -0.04 1.64 -0.72 1r39A1 LEU 222 HD13 -0.31 0.00 -0.01 -0.04 0.93 0.58 1r39A1 LEU 222 HD23 -0.47 -0.00 -0.07 -0.04 0.89 0.31 1r39A1 PHE 223 H -0.34 0.06 -0.14 -0.55 8.34 7.36 1r39A1 PHE 223 HA -0.17 0.28 0.88 -0.75 4.62 4.86 1r39A1 PHE 223 HB2 -0.04 0.11 0.20 -0.04 3.15 3.38 1r39A1 PHE 223 HB3 -0.02 -0.05 0.11 -0.04 3.06 3.05 1r39A1 PHE 223 HD2 0.06 0.07 -0.12 -0.04 7.28 7.25 1r39A1 PHE 223 HE2 -0.11 0.06 -0.10 -0.04 7.38 7.19 1r39A1 PHE 223 HZ -0.00 0.01 -0.06 -0.04 7.32 7.23 1r39A1 PRO 224 HA -2.30 0.09 0.45 -0.51 4.44 2.17 1r39A1 PRO 224 HB2 -0.55 0.01 0.09 -0.04 2.28 1.78 1r39A1 PRO 224 HB3 -1.16 -0.04 -0.01 -0.04 2.02 0.78 1r39A1 PRO 224 HG2 -0.17 -0.01 -0.02 -0.04 2.03 1.79 1r39A1 PRO 224 HG3 -0.26 0.07 -0.02 -0.04 2.03 1.78 1r39A1 PRO 224 HD2 -0.20 0.22 -0.16 -0.04 3.68 3.51 1r39A1 PRO 224 HD3 -0.39 0.24 -0.53 -0.04 3.65 2.93 1r39A1 GLY 225 H -0.13 0.48 0.05 -0.55 8.43 8.28 1r39A1 GLY 225 HA2 0.09 0.02 0.20 -0.51 4.01 3.81 1r39A1 GLY 225 HA3 0.13 0.00 0.23 -0.51 4.01 3.86 1r39A1 THR 226 H 0.17 0.10 0.12 -0.55 8.28 8.12 1r39A1 THR 226 HA 0.45 0.14 0.41 -0.75 4.39 4.63 1r39A1 THR 226 HB 0.12 -0.01 0.09 -0.04 4.32 4.48 1r39A1 THR 226 HG23 0.07 0.03 0.04 -0.04 1.22 1.32 1r39A1 ASP 227 H 0.16 0.12 -0.23 -0.55 8.40 7.90 1r39A1 ASP 227 HA 0.15 0.19 0.36 -0.75 4.63 4.58 1r39A1 ASP 227 HB2 0.13 -0.04 0.20 -0.04 2.71 2.96 1r39A1 ASP 227 HB3 0.11 0.25 0.04 -0.04 2.70 3.07 1r39A1 HIS 228 H 0.41 0.21 0.15 -0.55 8.41 8.64 1r39A1 HIS 228 HA -0.01 0.17 0.37 -0.75 4.63 4.41 1r39A1 HIS 228 HB2 -0.04 -0.07 0.11 -0.04 3.26 3.23 1r39A1 HIS 228 HB3 -0.08 0.07 -0.03 -0.04 3.20 3.11 1r39A1 HIS 228 HD2 -0.10 0.30 0.06 -0.04 6.97 7.18 1r39A1 HIS 228 HE1 -0.03 0.06 -0.15 -0.04 7.75 7.59 1r39A1 ILE 229 H 0.09 0.08 -0.12 -0.55 8.25 7.75 1r39A1 ILE 229 HA 0.07 0.17 0.50 -0.75 4.18 4.16 1r39A1 ILE 229 HB 0.04 -0.04 0.03 -0.04 1.89 1.88 1r39A1 ILE 229 HG12 -0.02 -0.06 0.01 -0.04 1.49 1.38 1r39A1 ILE 229 HG13 -0.08 0.07 -0.01 -0.04 1.21 1.14 1r39A1 ILE 229 HG23 0.10 0.03 -0.13 -0.04 0.93 0.89 1r39A1 ILE 229 HD13 -0.05 0.03 -0.09 -0.04 0.88 0.73 1r39A1 ASP 230 H 0.08 0.03 -0.22 -0.55 8.40 7.74 1r39A1 ASP 230 HA 0.06 0.14 0.40 -0.75 4.63 4.48 1r39A1 ASP 230 HB2 0.07 0.05 0.06 -0.04 2.71 2.86 1r39A1 ASP 230 HB3 0.10 -0.18 0.13 -0.04 2.70 2.71 1r39A1 GLN 231 H 0.07 0.53 -0.19 -0.55 8.47 8.33 1r39A1 GLN 231 HA 0.04 0.02 0.32 -0.75 4.36 3.99 1r39A1 GLN 231 HB2 0.07 0.03 0.09 -0.04 2.15 2.30 1r39A1 GLN 231 HB3 -0.02 0.11 0.07 -0.04 2.02 2.13 1r39A1 GLN 231 HG2 -0.02 -0.00 -0.06 -0.04 2.40 2.28 1r39A1 GLN 231 HG3 0.10 0.00 0.09 -0.04 2.39 2.54 1r39A1 GLN 231 HE21 0.12 0.38 -0.01 -0.04 6.97 7.42 1r39A1 GLN 231 HE22 0.11 0.00 -0.02 -0.04 7.69 7.74 1r39A1 LEU 232 H 0.01 0.43 -0.21 -0.55 8.37 8.06 1r39A1 LEU 232 HA -0.10 0.01 0.41 -0.75 4.35 3.91 1r39A1 LEU 232 HB2 -0.04 0.03 0.13 -0.04 1.64 1.72 1r39A1 LEU 232 HB3 0.08 0.08 0.16 -0.04 1.64 1.93 1r39A1 LEU 232 HG 0.12 0.01 -0.22 -0.04 1.64 1.52 1r39A1 LEU 232 HD13 -0.01 -0.02 0.05 -0.04 0.93 0.91 1r39A1 LEU 232 HD23 0.37 -0.00 -0.04 -0.04 0.89 1.18 1r39A1 LYS 233 H 0.05 0.44 -0.28 -0.55 8.42 8.08 1r39A1 LYS 233 HA 0.05 0.04 0.43 -0.75 4.32 4.08 1r39A1 LYS 233 HB2 0.05 0.09 0.12 -0.04 1.87 2.10 1r39A1 LYS 233 HB3 0.05 -0.02 0.00 -0.04 1.79 1.78 1r39A1 LYS 233 HG2 0.08 -0.01 -0.00 -0.04 1.46 1.49 1r39A1 LYS 233 HG3 0.10 0.15 0.05 -0.04 1.46 1.72 1r39A1 LYS 233 HD2 0.07 -0.07 -0.05 -0.04 1.69 1.60 1r39A1 LYS 233 HD3 0.06 0.01 -0.02 -0.04 1.68 1.68 1r39A1 LYS 233 HE2 0.10 0.03 -0.04 -0.04 2.99 3.04 1r39A1 LYS 233 HE3 0.13 -0.05 -0.10 -0.04 2.99 2.93 1r39A1 LEU 234 H 0.03 0.41 -0.15 -0.55 8.37 8.11 1r39A1 LEU 234 HA 0.07 0.04 0.43 -0.75 4.35 4.13 1r39A1 LEU 234 HB2 0.11 0.10 0.10 -0.04 1.64 1.91 1r39A1 LEU 234 HB3 0.22 0.06 0.03 -0.04 1.64 1.91 1r39A1 LEU 234 HG 0.05 0.17 -0.01 -0.04 1.64 1.81 1r39A1 LEU 234 HD13 0.03 -0.01 -0.33 -0.04 0.93 0.58 1r39A1 LEU 234 HD23 0.03 -0.00 -0.06 -0.04 0.89 0.82 1r39A1 ILE 235 H -0.13 0.44 -0.22 -0.55 8.25 7.79 1r39A1 ILE 235 HA -0.43 0.06 0.43 -0.75 4.18 3.48 1r39A1 ILE 235 HB -0.18 0.09 0.20 -0.04 1.89 1.95 1r39A1 ILE 235 HG12 -1.64 -0.02 -0.02 -0.04 1.49 -0.24 1r39A1 ILE 235 HG13 -0.68 0.14 0.05 -0.04 1.21 0.67 1r39A1 ILE 235 HG23 0.04 -0.02 -0.14 -0.04 0.93 0.77 1r39A1 ILE 235 HD13 -0.26 -0.03 -0.06 -0.04 0.88 0.49 1r39A1 LEU 236 H 0.01 0.70 0.05 -0.55 8.37 8.59 1r39A1 LEU 236 HA 0.09 0.13 0.22 -0.75 4.35 4.04 1r39A1 LEU 236 HB2 0.05 0.03 0.03 -0.04 1.64 1.70 1r39A1 LEU 236 HB3 0.06 -0.04 -0.16 -0.04 1.64 1.45 1r39A1 LEU 236 HG 0.07 0.22 0.07 -0.04 1.64 1.97 1r39A1 LEU 236 HD13 0.09 -0.03 -0.02 -0.04 0.93 0.93 1r39A1 LEU 236 HD23 0.13 -0.02 -0.01 -0.04 0.89 0.95 1r39A1 ARG 237 H 0.06 0.37 -0.58 -0.55 8.46 7.75 1r39A1 ARG 237 HA 0.05 0.01 0.36 -0.75 4.34 4.01 1r39A1 ARG 237 HB2 0.04 0.14 0.12 -0.04 1.90 2.16 1r39A1 ARG 237 HB3 0.06 0.12 0.08 -0.04 1.80 2.02 1r39A1 ARG 237 HG2 0.02 -0.01 -0.11 -0.04 1.67 1.54 1r39A1 ARG 237 HG3 0.03 -0.04 0.04 -0.04 1.67 1.66 1r39A1 ARG 237 HD2 0.01 -0.06 -0.02 -0.04 3.22 3.11 1r39A1 ARG 237 HD3 0.02 -0.02 -0.02 -0.04 3.22 3.16 1r39A1 LEU 238 H 0.14 0.40 -0.19 -0.55 8.37 8.18 1r39A1 LEU 238 HA 0.07 0.02 0.61 -0.75 4.35 4.29 1r39A1 LEU 238 HB2 0.16 0.02 0.12 -0.04 1.64 1.90 1r39A1 LEU 238 HB3 0.30 0.09 0.20 -0.04 1.64 2.19 1r39A1 LEU 238 HG 0.11 0.01 -0.29 -0.04 1.64 1.43 1r39A1 LEU 238 HD13 -0.37 -0.03 0.00 -0.04 0.93 0.49 1r39A1 LEU 238 HD23 -0.04 -0.01 -0.05 -0.04 0.89 0.75 1r39A1 VAL 239 H 0.20 0.56 0.02 -0.55 8.24 8.47 1r39A1 VAL 239 HA 0.29 0.11 0.86 -0.75 4.13 4.64 1r39A1 VAL 239 HB 0.27 -0.12 0.17 -0.04 2.12 2.40 1r39A1 VAL 239 HG13 0.44 -0.00 -0.07 -0.04 0.97 1.30 1r39A1 VAL 239 HG23 0.25 0.08 -0.18 -0.04 0.95 1.06 1r39A1 GLY 240 H 0.12 0.35 -0.40 -0.55 8.43 7.96 1r39A1 GLY 240 HA2 0.07 0.10 -0.06 -0.51 4.01 3.61 1r39A1 GLY 240 HA3 0.08 -0.03 0.38 -0.51 4.01 3.92 1r39A1 THR 241 H 0.04 0.27 0.24 -0.55 8.28 8.28 1r39A1 THR 241 HA 0.04 0.06 0.59 -0.75 4.39 4.32 1r39A1 THR 241 HB -0.02 0.11 0.07 -0.04 4.32 4.44 1r39A1 THR 241 HG23 0.00 0.04 -0.01 -0.04 1.22 1.20 1r39A1 PRO 242 HA 0.01 -0.02 0.40 -0.51 4.44 4.32 1r39A1 PRO 242 HB2 -0.11 0.06 -0.06 -0.04 2.28 2.12 1r39A1 PRO 242 HB3 -0.09 -0.09 0.00 -0.04 2.02 1.80 1r39A1 PRO 242 HG2 -0.15 0.03 0.01 -0.04 2.03 1.88 1r39A1 PRO 242 HG3 0.02 0.02 0.02 -0.04 2.03 2.04 1r39A1 PRO 242 HD2 -0.04 0.16 0.15 -0.04 3.68 3.91 1r39A1 PRO 242 HD3 0.04 0.14 0.22 -0.04 3.65 4.01 1r39A1 GLY 243 H -0.01 -0.03 0.16 -0.55 8.43 8.00 1r39A1 GLY 243 HA2 -0.02 0.31 0.75 -0.51 4.01 4.54 1r39A1 GLY 243 HA3 -0.01 -0.01 0.37 -0.51 4.01 3.85 1r39A1 ALA 244 H -0.02 0.21 0.16 -0.55 8.40 8.20 1r39A1 ALA 244 HA -0.04 0.17 0.39 -0.75 4.34 4.10 1r39A1 ALA 244 HB3 -0.02 0.04 0.09 -0.04 1.41 1.48 1r39A1 GLU 245 H -0.02 0.07 -0.14 -0.55 8.60 7.97 1r39A1 GLU 245 HA -0.02 0.15 0.44 -0.75 4.29 4.11 1r39A1 GLU 245 HB2 -0.00 0.03 0.07 -0.04 2.09 2.14 1r39A1 GLU 245 HB3 -0.00 -0.04 0.04 -0.04 1.99 1.95 1r39A1 GLU 245 HG2 0.00 0.00 -0.16 -0.04 2.34 2.14 1r39A1 GLU 245 HG3 -0.00 0.03 0.02 -0.04 2.34 2.35 1r39A1 LEU 246 H -0.03 0.06 -0.23 -0.55 8.37 7.62 1r39A1 LEU 246 HA -0.02 0.10 0.51 -0.75 4.35 4.18 1r39A1 LEU 246 HB2 0.00 -0.04 0.05 -0.04 1.64 1.61 1r39A1 LEU 246 HB3 -0.04 0.01 0.08 -0.04 1.64 1.65 1r39A1 LEU 246 HG -0.12 0.08 -0.25 -0.04 1.64 1.31 1r39A1 LEU 246 HD13 0.01 -0.02 0.05 -0.04 0.93 0.93 1r39A1 LEU 246 HD23 0.04 0.00 -0.15 -0.04 0.89 0.75 1r39A1 LEU 247 H -0.08 0.32 -0.28 -0.55 8.37 7.79 1r39A1 LEU 247 HA -0.20 0.04 0.33 -0.75 4.35 3.77 1r39A1 LEU 247 HB2 -0.08 0.01 0.11 -0.04 1.64 1.64 1r39A1 LEU 247 HB3 -0.09 0.02 -0.12 -0.04 1.64 1.41 1r39A1 LEU 247 HG -0.13 0.03 -0.14 -0.04 1.64 1.36 1r39A1 LEU 247 HD13 -0.08 -0.01 -0.12 -0.04 0.93 0.68 1r39A1 LEU 247 HD23 -0.21 -0.01 -0.00 -0.04 0.89 0.63 1r39A1 LYS 248 H -0.06 0.30 -0.30 -0.55 8.42 7.81 1r39A1 LYS 248 HA -0.05 0.08 0.41 -0.75 4.32 3.99 1r39A1 LYS 248 HB2 -0.03 0.07 0.07 -0.04 1.87 1.94 1r39A1 LYS 248 HB3 -0.03 -0.03 -0.00 -0.04 1.79 1.69 1r39A1 LYS 248 HG2 -0.03 -0.02 0.03 -0.04 1.46 1.40 1r39A1 LYS 248 HG3 -0.03 0.20 0.09 -0.04 1.46 1.68 1r39A1 LYS 248 HD2 -0.02 -0.02 -0.00 -0.04 1.69 1.61 1r39A1 LYS 248 HD3 -0.02 -0.04 -0.02 -0.04 1.68 1.56 1r39A1 LYS 248 HE2 -0.02 -0.01 -0.11 -0.04 2.99 2.80 1r39A1 LYS 248 HE3 -0.02 0.07 0.05 -0.04 2.99 3.06 1r39A1 LYS 249 H -0.06 0.22 -0.49 -0.55 8.42 7.53 1r39A1 LYS 249 HA -0.02 0.07 0.43 -0.75 4.32 4.04 1r39A1 LYS 249 HB2 -0.03 0.13 0.06 -0.04 1.87 1.98 1r39A1 LYS 249 HB3 0.00 -0.09 0.11 -0.04 1.79 1.77 1r39A1 LYS 249 HG2 -0.00 -0.03 -0.01 -0.04 1.46 1.38 1r39A1 LYS 249 HG3 -0.02 0.21 0.08 -0.04 1.46 1.69 1r39A1 LYS 249 HD2 0.01 -0.07 0.04 -0.04 1.69 1.63 1r39A1 LYS 249 HD3 0.02 -0.06 0.02 -0.04 1.68 1.62 1r39A1 LYS 249 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 1r39A1 LYS 249 HE3 0.00 0.12 -0.08 -0.04 2.99 2.99 1r39A1 ILE 250 H -0.12 0.37 -0.50 -0.55 8.25 7.44 1r39A1 ILE 250 HA -0.09 0.14 0.78 -0.75 4.18 4.26 1r39A1 ILE 250 HB -0.29 0.11 0.12 -0.04 1.89 1.79 1r39A1 ILE 250 HG12 -0.28 -0.04 -0.14 -0.04 1.49 0.99 1r39A1 ILE 250 HG13 -0.28 0.17 -0.03 -0.04 1.21 1.02 1r39A1 ILE 250 HG23 -0.43 -0.02 -0.08 -0.04 0.93 0.36 1r39A1 ILE 250 HD13 -1.18 -0.03 -0.10 -0.04 0.88 -0.48 1r39A1 SER 251 H -0.04 0.31 0.26 -0.55 8.46 8.44 1r39A1 SER 251 HA -0.03 0.08 0.35 -0.75 4.49 4.14 1r39A1 SER 251 HB2 -0.02 -0.09 0.16 -0.04 3.95 3.95 1r39A1 SER 251 HB3 -0.02 -0.04 0.07 -0.04 3.93 3.90 1r39A1 SER 252 H -0.01 0.16 0.06 -0.55 8.46 8.13 1r39A1 SER 252 HA -0.00 0.00 0.45 -0.75 4.49 4.18 1r39A1 SER 252 HB2 0.04 0.15 0.17 -0.04 3.95 4.26 1r39A1 SER 252 HB3 0.04 0.05 0.15 -0.04 3.93 4.12 1r39A1 GLU 253 H -0.01 0.14 0.26 -0.55 8.60 8.45 1r39A1 GLU 253 HA -0.03 0.22 0.52 -0.75 4.29 4.24 1r39A1 GLU 253 HB2 -0.01 0.10 0.18 -0.04 2.09 2.31 1r39A1 GLU 253 HB3 -0.01 -0.06 0.12 -0.04 1.99 2.01 1r39A1 GLU 253 HG2 -0.01 -0.05 -0.04 -0.04 2.34 2.21 1r39A1 GLU 253 HG3 -0.02 0.06 0.09 -0.04 2.34 2.43 1r39A1 SER 254 H 0.01 0.05 -0.09 -0.55 8.46 7.88 1r39A1 SER 254 HA 0.03 0.12 0.44 -0.75 4.49 4.33 1r39A1 SER 254 HB2 0.02 0.02 0.09 -0.04 3.95 4.03 1r39A1 SER 254 HB3 0.03 -0.01 0.06 -0.04 3.93 3.97 1r39A1 ALA 255 H 0.03 0.08 -0.23 -0.55 8.40 7.74 1r39A1 ALA 255 HA 0.18 0.05 0.34 -0.75 4.34 4.14 1r39A1 ALA 255 HB3 -0.00 0.06 0.03 -0.04 1.41 1.46 1r39A1 ARG 256 H -0.07 0.37 -0.36 -0.55 8.46 7.84 1r39A1 ARG 256 HA -0.17 0.03 0.43 -0.75 4.34 3.87 1r39A1 ARG 256 HB2 -0.07 0.08 0.15 -0.04 1.90 2.01 1r39A1 ARG 256 HB3 -0.07 -0.03 -0.04 -0.04 1.80 1.62 1r39A1 ARG 256 HG2 -0.12 -0.09 0.01 -0.04 1.67 1.43 1r39A1 ARG 256 HG3 -0.20 -0.10 0.05 -0.04 1.67 1.38 1r39A1 ARG 256 HD2 -0.10 0.20 0.09 -0.04 3.22 3.37 1r39A1 ARG 256 HD3 -0.11 0.24 -0.03 -0.04 3.22 3.28 1r39A1 ASN 257 H -0.01 0.52 -0.10 -0.55 8.53 8.39 1r39A1 ASN 257 HA -0.01 0.01 0.36 -0.75 4.76 4.37 1r39A1 ASN 257 HB2 0.04 0.08 0.18 -0.04 2.88 3.14 1r39A1 ASN 257 HB3 0.03 -0.04 -0.01 -0.04 2.79 2.72 1r39A1 ASN 257 HD21 0.00 -0.08 -0.05 -0.04 7.03 6.86 1r39A1 ASN 257 HD22 0.01 -0.10 -0.05 -0.04 7.74 7.56 1r39A1 TYR 258 H 0.13 0.60 -0.25 -0.55 8.29 8.22 1r39A1 TYR 258 HA 0.01 0.01 0.38 -0.75 4.56 4.21 1r39A1 TYR 258 HB2 0.04 -0.05 0.04 -0.04 3.06 3.05 1r39A1 TYR 258 HB3 0.05 0.09 0.14 -0.04 2.98 3.22 1r39A1 TYR 258 HD2 0.10 0.01 -0.04 -0.04 7.15 7.18 1r39A1 TYR 258 HE2 0.08 -0.01 -0.06 -0.04 6.85 6.81 1r39A1 ILE 259 H -0.02 0.71 -0.01 -0.55 8.25 8.38 1r39A1 ILE 259 HA -0.28 -0.03 0.43 -0.75 4.18 3.54 1r39A1 ILE 259 HB -0.19 0.09 0.18 -0.04 1.89 1.93 1r39A1 ILE 259 HG12 -0.03 -0.06 0.03 -0.04 1.49 1.39 1r39A1 ILE 259 HG13 0.00 0.08 0.08 -0.04 1.21 1.33 1r39A1 ILE 259 HG23 -0.16 -0.02 -0.12 -0.04 0.93 0.59 1r39A1 ILE 259 HD13 -0.91 -0.04 -0.09 -0.04 0.88 -0.20 1r39A1 GLN 260 H -0.10 0.61 -0.26 -0.55 8.47 8.18 1r39A1 GLN 260 HA -0.08 0.06 0.43 -0.75 4.36 4.02 1r39A1 GLN 260 HB2 -0.05 0.06 0.07 -0.04 2.15 2.20 1r39A1 GLN 260 HB3 -0.05 -0.08 0.08 -0.04 2.02 1.93 1r39A1 GLN 260 HG2 -0.07 -0.05 -0.04 -0.04 2.40 2.20 1r39A1 GLN 260 HG3 -0.08 0.14 -0.01 -0.04 2.39 2.40 1r39A1 GLN 260 HE21 -0.04 -0.06 -0.11 -0.04 6.97 6.72 1r39A1 GLN 260 HE22 -0.06 0.03 -0.34 -0.04 7.69 7.28 1r39A1 SER 261 H -0.15 0.35 -0.53 -0.55 8.46 7.59 1r39A1 SER 261 HA -0.05 0.03 0.54 -0.75 4.49 4.26 1r39A1 SER 261 HB2 -0.01 -0.13 0.08 -0.04 3.95 3.85 1r39A1 SER 261 HB3 -0.02 0.06 0.12 -0.04 3.93 4.05 1r39A1 LEU 262 H -0.20 0.30 -0.26 -0.55 8.37 7.67 1r39A1 LEU 262 HA -0.09 -0.04 0.46 -0.75 4.35 3.93 1r39A1 LEU 262 HB2 -0.12 0.11 0.01 -0.04 1.64 1.60 1r39A1 LEU 262 HB3 -0.08 0.01 0.02 -0.04 1.64 1.54 1r39A1 LEU 262 HG -0.50 0.17 0.09 -0.04 1.64 1.36 1r39A1 LEU 262 HD13 -0.14 -0.03 -0.02 -0.04 0.93 0.71 1r39A1 LEU 262 HD23 -0.20 -0.03 -0.06 -0.04 0.89 0.55 1r39A1 THR 263 H -0.03 0.04 0.14 -0.55 8.28 7.88 1r39A1 THR 263 HA -0.02 0.05 0.53 -0.75 4.39 4.19 1r39A1 THR 263 HB -0.01 -0.05 0.12 -0.04 4.32 4.35 1r39A1 THR 263 HG23 -0.00 0.04 -0.06 -0.04 1.22 1.16 1r39A1 GLN 264 H -0.02 0.07 0.17 -0.55 8.47 8.14 1r39A1 GLN 264 HA -0.01 0.07 0.51 -0.75 4.36 4.17 1r39A1 GLN 264 HB2 -0.01 -0.07 0.12 -0.04 2.15 2.15 1r39A1 GLN 264 HB3 -0.00 -0.00 0.00 -0.04 2.02 1.98 1r39A1 GLN 264 HG2 -0.02 0.06 0.00 -0.04 2.40 2.39 1r39A1 GLN 264 HG3 -0.03 0.14 0.04 -0.04 2.39 2.50 1r39A1 GLN 264 HE21 -0.02 -0.10 0.00 -0.04 6.97 6.81 1r39A1 GLN 264 HE22 -0.02 0.11 -0.01 -0.04 7.69 7.73 1r39A1 MET 265 H 0.01 0.12 0.25 -0.55 8.47 8.30 1r39A1 MET 265 HA 0.02 0.16 0.79 -0.75 4.52 4.73 1r39A1 MET 265 HB2 0.03 -0.02 -0.02 -0.04 2.15 2.11 1r39A1 MET 265 HB3 0.03 0.11 0.09 -0.04 2.03 2.21 1r39A1 MET 265 HG2 0.01 -0.01 -0.15 -0.04 2.63 2.44 1r39A1 MET 265 HG3 0.01 0.10 -0.51 -0.04 2.56 2.12 1r39A1 MET 265 HE3 0.02 0.01 -0.01 -0.04 2.10 2.08 1r39A1 PRO 266 HA 0.04 0.08 0.67 -0.51 4.44 4.71 1r39A1 PRO 266 HB2 0.04 0.08 0.07 -0.04 2.28 2.43 1r39A1 PRO 266 HB3 0.03 -0.05 0.05 -0.04 2.02 2.01 1r39A1 PRO 266 HG2 0.04 0.13 -0.14 -0.04 2.03 2.02 1r39A1 PRO 266 HG3 0.02 -0.03 0.02 -0.04 2.03 2.01 1r39A1 PRO 266 HD2 0.03 0.12 0.19 -0.04 3.68 3.97 1r39A1 PRO 266 HD3 0.02 0.10 0.14 -0.04 3.65 3.87 1r39A1 LYS 267 H 0.06 0.01 0.10 -0.55 8.42 8.04 1r39A1 LYS 267 HA 0.13 0.08 0.07 -0.75 4.32 3.85 1r39A1 LYS 267 HB2 0.10 0.11 0.06 -0.04 1.87 2.09 1r39A1 LYS 267 HB3 0.07 -0.15 0.11 -0.04 1.79 1.77 1r39A1 LYS 267 HG2 0.17 0.33 -0.20 -0.04 1.46 1.71 1r39A1 LYS 267 HG3 0.24 0.06 0.16 -0.04 1.46 1.89 1r39A1 LYS 267 HD2 -0.01 -0.00 0.07 -0.04 1.69 1.70 1r39A1 LYS 267 HD3 -0.00 -0.12 0.01 -0.04 1.68 1.53 1r39A1 LYS 267 HE2 -0.05 0.08 0.08 -0.04 2.99 3.06 1r39A1 LYS 267 HE3 -0.51 0.05 0.07 -0.04 2.99 2.55 1r39A1 MET 268 H 0.18 0.69 0.26 -0.55 8.47 9.05 1r39A1 MET 268 HA 0.08 0.06 0.58 -0.75 4.52 4.49 1r39A1 MET 268 HB2 0.07 0.04 0.10 -0.04 2.15 2.33 1r39A1 MET 268 HB3 0.03 -0.11 0.07 -0.04 2.03 1.98 1r39A1 MET 268 HG2 0.03 -0.10 0.04 -0.04 2.63 2.56 1r39A1 MET 268 HG3 0.06 0.38 0.20 -0.04 2.56 3.16 1r39A1 MET 268 HE3 -0.05 -0.03 -0.02 -0.04 2.10 1.97 1r39A1 ASN 269 H 0.07 0.14 0.12 -0.55 8.53 8.32 1r39A1 ASN 269 HA 0.14 0.11 0.60 -0.75 4.76 4.85 1r39A1 ASN 269 HB2 0.06 0.10 0.11 -0.04 2.88 3.11 1r39A1 ASN 269 HB3 0.05 -0.01 0.17 -0.04 2.79 2.97 1r39A1 ASN 269 HD21 0.04 0.01 -0.01 -0.04 7.03 7.02 1r39A1 ASN 269 HD22 0.03 0.07 0.01 -0.04 7.74 7.81 1r39A1 PHE 270 H 0.37 0.25 0.15 -0.55 8.34 8.56 1r39A1 PHE 270 HA 0.09 0.15 0.42 -0.75 4.62 4.52 1r39A1 PHE 270 HB2 0.09 -0.01 0.10 -0.04 3.15 3.28 1r39A1 PHE 270 HB3 0.22 -0.01 -0.00 -0.04 3.06 3.23 1r39A1 PHE 270 HD2 0.06 0.00 -0.12 -0.04 7.28 7.18 1r39A1 PHE 270 HE2 0.05 0.12 -0.16 -0.04 7.38 7.34 1r39A1 PHE 270 HZ 0.09 0.10 -0.01 -0.04 7.32 7.46 1r39A1 ALA 271 H 0.17 0.09 -0.19 -0.55 8.40 7.92 1r39A1 ALA 271 HA 0.13 0.12 0.35 -0.75 4.34 4.18 1r39A1 ALA 271 HB3 0.06 0.01 0.02 -0.04 1.41 1.46 1r39A1 ASN 272 H 0.05 0.20 -0.47 -0.55 8.53 7.77 1r39A1 ASN 272 HA -0.01 0.15 0.67 -0.75 4.76 4.82 1r39A1 ASN 272 HB2 -0.00 0.06 0.05 -0.04 2.88 2.95 1r39A1 ASN 272 HB3 -0.02 0.03 0.13 -0.04 2.79 2.88 1r39A1 ASN 272 HD21 0.02 -0.01 -0.02 -0.04 7.03 6.98 1r39A1 ASN 272 HD22 0.02 0.01 0.02 -0.04 7.74 7.75 1r39A1 VAL 273 H -0.08 0.19 -0.43 -0.55 8.24 7.37 1r39A1 VAL 273 HA -0.29 0.18 0.85 -0.75 4.13 4.11 1r39A1 VAL 273 HB -0.74 0.00 0.14 -0.04 2.12 1.48 1r39A1 VAL 273 HG13 -0.97 0.00 -0.08 -0.04 0.97 -0.12 1r39A1 VAL 273 HG23 -0.25 0.07 -0.08 -0.04 0.95 0.64 1r39A1 PHE 274 H -0.05 0.52 0.03 -0.55 8.34 8.28 1r39A1 PHE 274 HA -0.07 0.23 0.70 -0.75 4.62 4.73 1r39A1 PHE 274 HB2 -0.04 -0.03 0.13 -0.04 3.15 3.17 1r39A1 PHE 274 HB3 -0.06 -0.02 0.08 -0.04 3.06 3.01 1r39A1 PHE 274 HD2 -0.09 0.08 0.00 -0.04 7.28 7.23 1r39A1 PHE 274 HE2 -0.56 0.01 -0.05 -0.04 7.38 6.74 1r39A1 PHE 274 HZ -0.40 0.01 -0.05 -0.04 7.32 6.84 1r39A1 ILE 275 H -0.04 0.27 -0.57 -0.55 8.25 7.35 1r39A1 ILE 275 HA 0.03 0.07 0.39 -0.75 4.18 3.91 1r39A1 ILE 275 HB -0.02 0.04 0.02 -0.04 1.89 1.89 1r39A1 ILE 275 HG12 -0.01 -0.01 0.04 -0.04 1.49 1.47 1r39A1 ILE 275 HG13 -0.04 -0.01 -0.29 -0.04 1.21 0.83 1r39A1 ILE 275 HG23 -0.00 -0.02 -0.12 -0.04 0.93 0.75 1r39A1 ILE 275 HD13 -0.03 0.00 0.00 -0.04 0.88 0.81 1r39A1 GLY 276 H 0.03 0.10 0.20 -0.55 8.43 8.20 1r39A1 GLY 276 HA2 0.02 -0.05 0.34 -0.51 4.01 3.81 1r39A1 GLY 276 HA3 0.02 0.09 0.43 -0.51 4.01 4.04 1r39A1 ALA 277 H 0.05 0.38 -0.20 -0.55 8.40 8.09 1r39A1 ALA 277 HA 0.03 0.12 0.73 -0.75 4.34 4.46 1r39A1 ALA 277 HB3 0.03 0.01 0.00 -0.04 1.41 1.41 1r39A1 ASN 278 H 0.02 0.13 0.15 -0.55 8.53 8.29 1r39A1 ASN 278 HA 0.03 0.15 0.46 -0.75 4.76 4.64 1r39A1 ASN 278 HB2 0.10 0.10 0.19 -0.04 2.88 3.22 1r39A1 ASN 278 HB3 0.05 -0.06 0.20 -0.04 2.79 2.94 1r39A1 ASN 278 HD21 0.15 0.05 0.04 -0.04 7.03 7.23 1r39A1 ASN 278 HD22 0.18 0.05 0.06 -0.04 7.74 7.99 1r39A1 PRO 279 HA -0.00 0.11 0.45 -0.51 4.44 4.48 1r39A1 PRO 279 HB2 0.01 0.02 -0.01 -0.04 2.28 2.26 1r39A1 PRO 279 HB3 0.02 0.07 0.13 -0.04 2.02 2.20 1r39A1 PRO 279 HG2 0.02 -0.02 0.11 -0.04 2.03 2.10 1r39A1 PRO 279 HG3 0.02 0.09 0.10 -0.04 2.03 2.19 1r39A1 PRO 279 HD2 0.02 0.05 0.27 -0.04 3.68 3.98 1r39A1 PRO 279 HD3 0.02 0.28 0.21 -0.04 3.65 4.12 1r39A1 LEU 280 H 0.02 0.14 -0.28 -0.55 8.37 7.71 1r39A1 LEU 280 HA 0.08 0.09 0.46 -0.75 4.35 4.23 1r39A1 LEU 280 HB2 0.19 0.02 0.03 -0.04 1.64 1.84 1r39A1 LEU 280 HB3 0.24 -0.05 -0.07 -0.04 1.64 1.72 1r39A1 LEU 280 HG 0.06 -0.01 -0.01 -0.04 1.64 1.64 1r39A1 LEU 280 HD13 0.08 0.03 -0.17 -0.04 0.93 0.83 1r39A1 LEU 280 HD23 0.04 -0.01 -0.03 -0.04 0.89 0.85 1r39A1 ALA 281 H -0.26 0.19 -0.22 -0.55 8.40 7.57 1r39A1 ALA 281 HA -1.13 0.04 0.41 -0.75 4.34 2.91 1r39A1 ALA 281 HB3 -0.58 0.05 0.05 -0.04 1.41 0.90 1r39A1 VAL 282 H -0.15 0.37 -0.28 -0.55 8.24 7.62 1r39A1 VAL 282 HA -0.16 0.07 0.28 -0.75 4.13 3.58 1r39A1 VAL 282 HB 0.01 0.08 0.06 -0.04 2.12 2.23 1r39A1 VAL 282 HG13 0.19 -0.02 -0.26 -0.04 0.97 0.84 1r39A1 VAL 282 HG23 0.03 0.06 -0.12 -0.04 0.95 0.87 1r39A1 ASP 283 H -0.06 0.50 -0.18 -0.55 8.40 8.11 1r39A1 ASP 283 HA -0.04 0.03 0.40 -0.75 4.63 4.27 1r39A1 ASP 283 HB2 0.03 0.04 0.13 -0.04 2.71 2.87 1r39A1 ASP 283 HB3 0.15 0.04 0.16 -0.04 2.70 3.01 1r39A1 LEU 284 H -0.25 0.53 -0.13 -0.55 8.37 7.98 1r39A1 LEU 284 HA -0.26 0.00 0.40 -0.75 4.35 3.74 1r39A1 LEU 284 HB2 -1.03 -0.03 0.12 -0.04 1.64 0.66 1r39A1 LEU 284 HB3 -0.49 0.12 0.12 -0.04 1.64 1.36 1r39A1 LEU 284 HG -0.17 0.00 -0.18 -0.04 1.64 1.25 1r39A1 LEU 284 HD13 -0.25 -0.02 0.03 -0.04 0.93 0.64 1r39A1 LEU 284 HD23 -0.14 -0.01 -0.07 -0.04 0.89 0.63 1r39A1 LEU 285 H -0.22 0.57 -0.21 -0.55 8.37 7.96 1r39A1 LEU 285 HA -0.12 -0.02 0.44 -0.75 4.35 3.91 1r39A1 LEU 285 HB2 -0.13 0.13 0.10 -0.04 1.64 1.71 1r39A1 LEU 285 HB3 -0.02 -0.01 -0.04 -0.04 1.64 1.53 1r39A1 LEU 285 HG -0.34 0.04 -0.02 -0.04 1.64 1.28 1r39A1 LEU 285 HD13 -1.01 -0.01 -0.10 -0.04 0.93 -0.23 1r39A1 LEU 285 HD23 -0.26 -0.03 0.01 -0.04 0.89 0.56 1r39A1 GLU 286 H -0.13 0.43 -0.29 -0.55 8.60 8.07 1r39A1 GLU 286 HA -0.72 0.09 0.47 -0.75 4.29 3.37 1r39A1 GLU 286 HB2 -0.22 0.16 0.16 -0.04 2.09 2.15 1r39A1 GLU 286 HB3 -0.41 -0.04 0.04 -0.04 1.99 1.54 1r39A1 GLU 286 HG2 -1.76 -0.02 0.06 -0.04 2.34 0.57 1r39A1 GLU 286 HG3 -0.25 0.34 0.11 -0.04 2.34 2.50 1r39A1 LYS 287 H -0.09 0.30 -0.29 -0.55 8.42 7.79 1r39A1 LYS 287 HA -0.01 0.10 0.47 -0.75 4.32 4.13 1r39A1 LYS 287 HB2 -0.02 0.10 0.13 -0.04 1.87 2.05 1r39A1 LYS 287 HB3 0.03 -0.10 0.06 -0.04 1.79 1.75 1r39A1 LYS 287 HG2 0.01 -0.00 -0.03 -0.04 1.46 1.39 1r39A1 LYS 287 HG3 -0.01 0.18 0.00 -0.04 1.46 1.60 1r39A1 LYS 287 HD2 0.16 -0.04 -0.05 -0.04 1.69 1.72 1r39A1 LYS 287 HD3 0.08 -0.02 -0.03 -0.04 1.68 1.68 1r39A1 LYS 287 HE2 0.10 -0.02 -0.09 -0.04 2.99 2.94 1r39A1 LYS 287 HE3 0.09 -0.04 -0.04 -0.04 2.99 2.96 1r39A1 MET 288 H -0.04 0.28 -0.25 -0.55 8.47 7.91 1r39A1 MET 288 HA 0.05 0.03 0.67 -0.75 4.52 4.51 1r39A1 MET 288 HB2 -0.06 0.03 0.13 -0.04 2.15 2.21 1r39A1 MET 288 HB3 -0.03 0.02 0.00 -0.04 2.03 1.98 1r39A1 MET 288 HG2 0.02 -0.04 -0.05 -0.04 2.63 2.52 1r39A1 MET 288 HG3 -0.03 0.17 -0.03 -0.04 2.56 2.62 1r39A1 MET 288 HE3 -0.10 0.02 -0.21 -0.04 2.10 1.77 1r39A1 LEU 289 H 0.01 0.62 -0.10 -0.55 8.37 8.35 1r39A1 LEU 289 HA -0.17 0.08 0.65 -0.75 4.35 4.16 1r39A1 LEU 289 HB2 0.26 0.09 0.18 -0.04 1.64 2.13 1r39A1 LEU 289 HB3 -0.12 -0.04 0.06 -0.04 1.64 1.50 1r39A1 LEU 289 HG -0.20 -0.09 -0.04 -0.04 1.64 1.28 1r39A1 LEU 289 HD13 -0.04 0.00 -0.07 -0.04 0.93 0.78 1r39A1 LEU 289 HD23 -1.02 -0.02 -0.09 -0.04 0.89 -0.28 1r39A1 VAL 290 H 0.30 0.39 -0.27 -0.55 8.24 8.10 1r39A1 VAL 290 HA 0.19 0.14 0.70 -0.75 4.13 4.41 1r39A1 VAL 290 HB 0.17 -0.01 -0.16 -0.04 2.12 2.08 1r39A1 VAL 290 HG13 0.10 -0.06 -0.17 -0.04 0.97 0.80 1r39A1 VAL 290 HG23 0.06 0.04 -0.27 -0.04 0.95 0.74 1r39A1 LEU 291 H 0.23 0.25 0.05 -0.55 8.37 8.35 1r39A1 LEU 291 HA 0.20 0.04 0.26 -0.75 4.35 4.10 1r39A1 LEU 291 HB2 0.18 0.19 0.03 -0.04 1.64 2.00 1r39A1 LEU 291 HB3 0.12 -0.09 0.05 -0.04 1.64 1.68 1r39A1 LEU 291 HG 0.13 -0.11 -0.19 -0.04 1.64 1.43 1r39A1 LEU 291 HD13 0.12 -0.01 -0.01 -0.04 0.93 0.99 1r39A1 LEU 291 HD23 0.10 0.06 -0.13 -0.04 0.89 0.88 1r39A1 ASP 292 H 0.11 0.10 -0.19 -0.55 8.40 7.87 1r39A1 ASP 292 HA 0.08 0.06 0.51 -0.75 4.63 4.53 1r39A1 ASP 292 HB2 0.06 0.00 0.06 -0.04 2.71 2.78 1r39A1 ASP 292 HB3 0.07 0.03 0.08 -0.04 2.70 2.84 1r39A1 SER 293 H 0.09 0.17 0.21 -0.55 8.46 8.38 1r39A1 SER 293 HA 0.13 0.21 0.32 -0.75 4.49 4.40 1r39A1 SER 293 HB2 0.09 -0.10 0.03 -0.04 3.95 3.94 1r39A1 SER 293 HB3 0.08 0.05 0.11 -0.04 3.93 4.12 1r39A1 ASP 294 H 0.07 0.04 -0.27 -0.55 8.40 7.69 1r39A1 ASP 294 HA 0.06 0.07 0.41 -0.75 4.63 4.41 1r39A1 ASP 294 HB2 0.04 -0.03 -0.03 -0.04 2.71 2.66 1r39A1 ASP 294 HB3 0.04 0.05 0.03 -0.04 2.70 2.77 1r39A1 LYS 295 H 0.07 0.33 -0.41 -0.55 8.42 7.86 1r39A1 LYS 295 HA 0.05 0.19 0.81 -0.75 4.32 4.62 1r39A1 LYS 295 HB2 0.07 0.03 0.02 -0.04 1.87 1.94 1r39A1 LYS 295 HB3 0.05 0.01 0.10 -0.04 1.79 1.91 1r39A1 LYS 295 HG2 0.04 0.05 -0.08 -0.04 1.46 1.43 1r39A1 LYS 295 HG3 0.04 -0.13 -0.19 -0.04 1.46 1.14 1r39A1 LYS 295 HD2 0.04 -0.05 -0.02 -0.04 1.69 1.62 1r39A1 LYS 295 HD3 0.03 0.04 -0.02 -0.04 1.68 1.69 1r39A1 LYS 295 HE2 0.03 0.04 -0.05 -0.04 2.99 2.96 1r39A1 LYS 295 HE3 0.03 -0.04 -0.08 -0.04 2.99 2.86 1r39A1 ARG 296 H 0.10 0.20 -0.30 -0.55 8.46 7.91 1r39A1 ARG 296 HA 0.10 0.19 0.52 -0.75 4.34 4.40 1r39A1 ARG 296 HB2 0.13 -0.01 0.13 -0.04 1.90 2.11 1r39A1 ARG 296 HB3 0.14 0.05 0.11 -0.04 1.80 2.05 1r39A1 ARG 296 HG2 0.23 0.08 0.05 -0.04 1.67 1.99 1r39A1 ARG 296 HG3 0.18 0.02 -0.06 -0.04 1.67 1.78 1r39A1 ARG 296 HD2 0.20 -0.16 0.08 -0.04 3.22 3.30 1r39A1 ARG 296 HD3 0.32 0.01 0.08 -0.04 3.22 3.59 1r39A1 ILE 297 H 0.08 0.44 0.20 -0.55 8.25 8.41 1r39A1 ILE 297 HA 0.07 0.03 0.47 -0.75 4.18 3.99 1r39A1 ILE 297 HB 0.06 0.06 0.05 -0.04 1.89 2.02 1r39A1 ILE 297 HG12 0.08 0.05 -0.11 -0.04 1.49 1.47 1r39A1 ILE 297 HG13 0.08 -0.03 0.01 -0.04 1.21 1.22 1r39A1 ILE 297 HG23 0.06 0.01 -0.21 -0.04 0.93 0.75 1r39A1 ILE 297 HD13 0.11 0.01 -0.16 -0.04 0.88 0.80 1r39A1 THR 298 H 0.07 0.07 0.14 -0.55 8.28 8.02 1r39A1 THR 298 HA 0.11 0.22 0.71 -0.75 4.39 4.67 1r39A1 THR 298 HB 0.10 -0.06 0.12 -0.04 4.32 4.44 1r39A1 THR 298 HG23 0.07 0.06 0.02 -0.04 1.22 1.32 1r39A1 ALA 299 H 0.13 0.19 0.10 -0.55 8.40 8.28 1r39A1 ALA 299 HA 0.01 0.10 0.35 -0.75 4.34 4.04 1r39A1 ALA 299 HB3 -0.05 0.06 0.03 -0.04 1.41 1.41 1r39A1 ALA 300 H 0.06 0.08 -0.13 -0.55 8.40 7.87 1r39A1 ALA 300 HA 0.05 0.14 0.34 -0.75 4.34 4.12 1r39A1 ALA 300 HB3 0.07 0.02 0.04 -0.04 1.41 1.50 1r39A1 GLN 301 H 0.07 -0.00 -0.28 -0.55 8.47 7.71 1r39A1 GLN 301 HA 0.07 0.09 0.36 -0.75 4.36 4.12 1r39A1 GLN 301 HB2 0.08 0.02 0.08 -0.04 2.15 2.28 1r39A1 GLN 301 HB3 0.08 0.03 -0.02 -0.04 2.02 2.06 1r39A1 GLN 301 HG2 0.06 0.05 0.02 -0.04 2.40 2.49 1r39A1 GLN 301 HG3 0.06 -0.08 0.06 -0.04 2.39 2.39 1r39A1 GLN 301 HE21 0.05 0.07 -0.00 -0.04 6.97 7.04 1r39A1 GLN 301 HE22 0.05 0.01 -0.00 -0.04 7.69 7.70 1r39A1 ALA 302 H 0.08 0.63 -0.23 -0.55 8.40 8.34 1r39A1 ALA 302 HA 0.17 -0.01 0.41 -0.75 4.34 4.15 1r39A1 ALA 302 HB3 0.11 0.01 -0.01 -0.04 1.41 1.48 1r39A1 LEU 303 H 0.03 0.52 -0.18 -0.55 8.37 8.20 1r39A1 LEU 303 HA 0.02 -0.01 0.35 -0.75 4.35 3.96 1r39A1 LEU 303 HB2 0.03 0.14 0.07 -0.04 1.64 1.84 1r39A1 LEU 303 HB3 0.10 -0.06 -0.03 -0.04 1.64 1.62 1r39A1 LEU 303 HG -0.10 0.09 -0.06 -0.04 1.64 1.52 1r39A1 LEU 303 HD13 -0.01 -0.01 -0.10 -0.04 0.93 0.77 1r39A1 LEU 303 HD23 -0.39 -0.02 -0.06 -0.04 0.89 0.37 1r39A1 ALA 304 H -0.02 0.29 -0.49 -0.55 8.40 7.63 1r39A1 ALA 304 HA -0.62 0.10 0.52 -0.75 4.34 3.59 1r39A1 ALA 304 HB3 0.02 0.00 0.06 -0.04 1.41 1.45 1r39A1 HIS 305 H 0.24 0.49 -0.43 -0.55 8.41 8.17 1r39A1 HIS 305 HA 0.04 0.02 0.49 -0.75 4.63 4.43 1r39A1 HIS 305 HB2 0.09 0.07 0.14 -0.04 3.26 3.52 1r39A1 HIS 305 HB3 0.15 0.10 0.13 -0.04 3.20 3.54 1r39A1 HIS 305 HD2 0.01 0.07 -0.01 -0.04 6.97 6.99 1r39A1 HIS 305 HE1 -0.05 0.01 0.08 -0.04 7.75 7.74 1r39A1 ALA 306 H -0.42 0.15 0.16 -0.55 8.40 7.75 1r39A1 ALA 306 HA 0.03 0.15 0.32 -0.75 4.34 4.09 1r39A1 ALA 306 HB3 -0.08 0.01 0.10 -0.04 1.41 1.40 1r39A1 TYR 307 H 0.76 0.10 -0.40 -0.55 8.29 8.20 1r39A1 TYR 307 HA -0.07 -0.00 0.41 -0.75 4.56 4.14 1r39A1 TYR 307 HB2 -0.17 -0.00 -0.11 -0.04 3.06 2.74 1r39A1 TYR 307 HB3 -0.73 0.10 -0.07 -0.04 2.98 2.24 1r39A1 TYR 307 HD2 -0.62 -0.01 -0.07 -0.04 7.15 6.41 1r39A1 TYR 307 HE2 -0.05 0.01 -0.04 -0.04 6.85 6.73 1r39A1 PHE 308 H 0.08 0.53 -0.28 -0.55 8.34 8.12 1r39A1 PHE 308 HA 0.05 0.12 0.78 -0.75 4.62 4.82 1r39A1 PHE 308 HB2 0.17 0.34 0.08 -0.04 3.15 3.70 1r39A1 PHE 308 HB3 0.27 -0.09 0.17 -0.04 3.06 3.36 1r39A1 PHE 308 HD2 0.15 0.15 -0.02 -0.04 7.28 7.52 1r39A1 PHE 308 HE2 0.10 0.05 -0.04 -0.04 7.38 7.44 1r39A1 PHE 308 HZ 0.17 -0.03 -0.17 -0.04 7.32 7.26 1r39A1 ALA 309 H 0.07 0.42 -0.37 -0.55 8.40 7.97 1r39A1 ALA 309 HA 0.13 0.10 0.31 -0.75 4.34 4.13 1r39A1 ALA 309 HB3 0.02 -0.01 0.08 -0.04 1.41 1.47 1r39A1 GLN 310 H -0.09 0.08 -0.32 -0.55 8.47 7.59 1r39A1 GLN 310 HA -0.19 0.11 0.44 -0.75 4.36 3.96 1r39A1 GLN 310 HB2 -0.24 -0.05 0.06 -0.04 2.15 1.89 1r39A1 GLN 310 HB3 -0.52 -0.01 0.01 -0.04 2.02 1.45 1r39A1 GLN 310 HG2 -0.62 0.08 0.05 -0.04 2.40 1.86 1r39A1 GLN 310 HG3 -0.30 -0.02 0.06 -0.04 2.39 2.08 1r39A1 GLN 310 HE21 -0.24 -0.03 -0.02 -0.04 6.97 6.64 1r39A1 GLN 310 HE22 -0.57 0.04 -0.03 -0.04 7.69 7.10 1r39A1 TYR 311 H -0.02 0.39 -0.28 -0.55 8.29 7.83 1r39A1 TYR 311 HA -0.18 0.22 1.00 -0.75 4.56 4.85 1r39A1 TYR 311 HB2 -0.68 0.01 0.02 -0.04 3.06 2.36 1r39A1 TYR 311 HB3 -0.94 -0.01 -0.00 -0.04 2.98 1.99 1r39A1 TYR 311 HD2 -0.04 0.03 -0.06 -0.04 7.15 7.04 1r39A1 TYR 311 HE2 -0.18 -0.03 -0.05 -0.04 6.85 6.54 1r39A1 HIS 312 H 0.17 0.55 0.13 -0.55 8.41 8.72 1r39A1 HIS 312 HA 0.20 -0.06 0.33 -0.75 4.63 4.35 1r39A1 HIS 312 HB2 0.24 0.12 0.03 -0.04 3.26 3.61 1r39A1 HIS 312 HB3 0.11 -0.03 0.02 -0.04 3.20 3.25 1r39A1 HIS 312 HD2 0.10 -0.03 -0.10 -0.04 6.97 6.90 1r39A1 HIS 312 HE1 0.12 -0.01 -0.19 -0.04 7.75 7.62 1r39A1 ASP 313 H 0.06 0.15 -0.02 -0.55 8.40 8.04 1r39A1 ASP 313 HA -0.19 0.15 0.62 -0.75 4.63 4.45 1r39A1 ASP 313 HB2 -0.01 0.23 -0.16 -0.04 2.71 2.73 1r39A1 ASP 313 HB3 0.05 -0.00 0.14 -0.04 2.70 2.84 1r39A1 PRO 314 HA 0.04 0.10 0.36 -0.51 4.44 4.43 1r39A1 PRO 314 HB2 0.02 0.04 0.02 -0.04 2.28 2.33 1r39A1 PRO 314 HB3 0.03 0.03 0.08 -0.04 2.02 2.12 1r39A1 PRO 314 HG2 -0.05 0.02 -0.02 -0.04 2.03 1.94 1r39A1 PRO 314 HG3 -0.05 0.05 0.02 -0.04 2.03 2.01 1r39A1 PRO 314 HD2 -0.21 0.15 0.12 -0.04 3.68 3.70 1r39A1 PRO 314 HD3 -0.66 0.16 0.01 -0.04 3.65 3.11 1r39A1 ASP 315 H -0.03 0.04 -0.64 -0.55 8.40 7.22 1r39A1 ASP 315 HA 0.02 0.19 0.74 -0.75 4.63 4.83 1r39A1 ASP 315 HB2 -0.00 0.00 -0.02 -0.04 2.71 2.65 1r39A1 ASP 315 HB3 0.01 0.02 0.09 -0.04 2.70 2.78 1r39A1 ASP 316 H 0.03 0.66 -0.14 -0.55 8.40 8.41 1r39A1 ASP 316 HA 0.03 0.17 0.82 -0.75 4.63 4.89 1r39A1 ASP 316 HB2 0.03 -0.06 -0.09 -0.04 2.71 2.55 1r39A1 ASP 316 HB3 0.07 0.05 0.15 -0.04 2.70 2.93 1r39A1 GLU 317 H 0.07 0.18 -0.37 -0.55 8.60 7.93 1r39A1 GLU 317 HA 0.12 0.14 0.73 -0.75 4.29 4.52 1r39A1 GLU 317 HB2 0.13 -0.01 0.06 -0.04 2.09 2.22 1r39A1 GLU 317 HB3 0.12 -0.02 0.10 -0.04 1.99 2.15 1r39A1 GLU 317 HG2 0.14 -0.00 -0.02 -0.04 2.34 2.42 1r39A1 GLU 317 HG3 0.19 0.10 -0.57 -0.04 2.34 2.01 1r39A1 PRO 318 HA 0.12 0.03 0.45 -0.51 4.44 4.54 1r39A1 PRO 318 HB2 0.19 0.19 0.04 -0.04 2.28 2.66 1r39A1 PRO 318 HB3 0.08 0.00 0.09 -0.04 2.02 2.15 1r39A1 PRO 318 HG2 0.14 -0.00 0.02 -0.04 2.03 2.15 1r39A1 PRO 318 HG3 -0.09 0.02 0.03 -0.04 2.03 1.96 1r39A1 PRO 318 HD2 0.06 0.16 -0.03 -0.04 3.68 3.83 1r39A1 PRO 318 HD3 0.03 0.08 -0.21 -0.04 3.65 3.51 1r39A1 VAL 319 H 0.15 0.11 0.19 -0.55 8.24 8.14 1r39A1 VAL 319 HA 0.13 0.15 0.82 -0.75 4.13 4.47 1r39A1 VAL 319 HB 0.03 0.02 0.16 -0.04 2.12 2.29 1r39A1 VAL 319 HG13 0.07 0.00 -0.06 -0.04 0.97 0.95 1r39A1 VAL 319 HG23 0.07 -0.00 -0.04 -0.04 0.95 0.93 1r39A1 ALA 320 H -0.16 0.12 0.13 -0.55 8.40 7.95 1r39A1 ALA 320 HA -0.01 0.20 0.89 -0.75 4.34 4.67 1r39A1 ALA 320 HB3 -0.81 -0.00 -0.01 -0.04 1.41 0.54 1r39A1 ASP 321 H 0.00 0.14 0.14 -0.55 8.40 8.14 1r39A1 ASP 321 HA 0.06 0.06 0.54 -0.75 4.63 4.55 1r39A1 ASP 321 HB2 0.06 0.03 0.10 -0.04 2.71 2.85 1r39A1 ASP 321 HB3 0.11 0.06 0.09 -0.04 2.70 2.93 1r39A1 PRO 322 HA 0.06 0.08 0.43 -0.51 4.44 4.50 1r39A1 PRO 322 HB2 0.04 -0.04 -0.03 -0.04 2.28 2.21 1r39A1 PRO 322 HB3 0.03 0.02 0.05 -0.04 2.02 2.08 1r39A1 PRO 322 HG2 0.04 -0.01 0.08 -0.04 2.03 2.09 1r39A1 PRO 322 HG3 0.04 0.07 0.09 -0.04 2.03 2.19 1r39A1 PRO 322 HD2 0.07 0.07 0.19 -0.04 3.68 3.97 1r39A1 PRO 322 HD3 0.06 0.12 0.24 -0.04 3.65 4.03 1r39A1 TYR 323 H 0.04 0.30 0.22 -0.55 8.29 8.30 1r39A1 TYR 323 HA -0.34 0.13 0.79 -0.75 4.56 4.38 1r39A1 TYR 323 HB2 -0.78 0.05 0.04 -0.04 3.06 2.33 1r39A1 TYR 323 HB3 -0.23 0.23 0.18 -0.04 2.98 3.11 1r39A1 TYR 323 HD2 -0.38 0.04 -0.10 -0.04 7.15 6.67 1r39A1 TYR 323 HE2 -0.00 0.01 -0.20 -0.04 6.85 6.62 1r39A1 ASP 324 H -0.41 0.24 0.07 -0.55 8.40 7.76 1r39A1 ASP 324 HA -0.12 0.09 0.70 -0.75 4.63 4.54 1r39A1 ASP 324 HB2 -0.07 0.08 0.02 -0.04 2.71 2.70 1r39A1 ASP 324 HB3 -0.12 0.05 0.18 -0.04 2.70 2.77 1r39A1 GLN 325 H -0.08 0.28 0.13 -0.55 8.47 8.26 1r39A1 GLN 325 HA 0.06 0.20 0.85 -0.75 4.36 4.72 1r39A1 GLN 325 HB2 -0.08 -0.06 0.20 -0.04 2.15 2.17 1r39A1 GLN 325 HB3 0.25 0.10 -0.03 -0.04 2.02 2.29 1r39A1 GLN 325 HG2 0.01 0.02 0.13 -0.04 2.40 2.51 1r39A1 GLN 325 HG3 -0.01 -0.05 0.02 -0.04 2.39 2.31 1r39A1 GLN 325 HE21 0.13 0.28 0.01 -0.04 6.97 7.35 1r39A1 GLN 325 HE22 0.13 0.17 0.10 -0.04 7.69 8.05 1r39A1 SER 326 H 0.03 0.17 -0.23 -0.55 8.46 7.88 1r39A1 SER 326 HA -0.02 0.10 0.41 -0.75 4.49 4.23 1r39A1 SER 326 HB2 0.03 0.04 0.02 -0.04 3.95 3.99 1r39A1 SER 326 HB3 0.01 0.02 0.07 -0.04 3.93 3.99 1r39A1 PHE 327 H 0.36 0.13 -0.38 -0.55 8.34 7.89 1r39A1 PHE 327 HA 0.13 0.07 0.30 -0.75 4.62 4.37 1r39A1 PHE 327 HB2 0.37 0.00 0.02 -0.04 3.15 3.51 1r39A1 PHE 327 HB3 0.23 0.01 0.02 -0.04 3.06 3.29 1r39A1 PHE 327 HD2 0.32 0.00 -0.09 -0.04 7.28 7.47 1r39A1 PHE 327 HE2 0.12 0.04 -0.03 -0.04 7.38 7.47 1r39A1 PHE 327 HZ 0.14 0.01 0.01 -0.04 7.32 7.43 1r39A1 GLU 328 H -0.58 0.41 -0.45 -0.55 8.60 7.43 1r39A1 GLU 328 HA -0.37 0.03 0.35 -0.75 4.29 3.54 1r39A1 GLU 328 HB2 -0.24 0.12 0.12 -0.04 2.09 2.06 1r39A1 GLU 328 HB3 -0.18 -0.04 0.04 -0.04 1.99 1.76 1r39A1 GLU 328 HG2 -0.95 -0.05 0.08 -0.04 2.34 1.39 1r39A1 GLU 328 HG3 -0.24 0.00 0.07 -0.04 2.34 2.13 1r39A1 SER 329 H -0.04 0.29 -0.34 -0.55 8.46 7.83 1r39A1 SER 329 HA 0.02 0.15 0.72 -0.75 4.49 4.63 1r39A1 SER 329 HB2 0.00 -0.04 0.19 -0.04 3.95 4.05 1r39A1 SER 329 HB3 -0.02 -0.03 0.03 -0.04 3.93 3.86 1r39A1 ARG 330 H 0.19 0.50 -0.50 -0.55 8.46 8.09 1r39A1 ARG 330 HA 0.06 0.10 0.90 -0.75 4.34 4.64 1r39A1 ARG 330 HB2 0.15 0.03 0.02 -0.04 1.90 2.06 1r39A1 ARG 330 HB3 0.08 -0.04 -0.04 -0.04 1.80 1.76 1r39A1 ARG 330 HG2 -0.12 -0.05 -0.11 -0.04 1.67 1.35 1r39A1 ARG 330 HG3 -0.01 0.01 0.02 -0.04 1.67 1.64 1r39A1 ARG 330 HD2 -0.03 -0.02 -0.08 -0.04 3.22 3.05 1r39A1 ARG 330 HD3 0.04 0.07 -0.16 -0.04 3.22 3.13 1r39A1 ASP 331 H 0.04 0.18 0.11 -0.55 8.40 8.18 1r39A1 ASP 331 HA 0.23 0.16 0.91 -0.75 4.63 5.17 1r39A1 ASP 331 HB2 0.04 -0.02 0.16 -0.04 2.71 2.85 1r39A1 ASP 331 HB3 0.07 -0.01 0.02 -0.04 2.70 2.74 1r39A1 LEU 332 H 0.29 0.28 0.16 -0.55 8.37 8.55 1r39A1 LEU 332 HA -0.17 0.18 0.89 -0.75 4.35 4.49 1r39A1 LEU 332 HB2 -1.64 0.06 -0.06 -0.04 1.64 -0.05 1r39A1 LEU 332 HB3 -0.63 -0.14 0.08 -0.04 1.64 0.90 1r39A1 LEU 332 HG -0.61 -0.01 -0.54 -0.04 1.64 0.44 1r39A1 LEU 332 HD13 -1.65 0.01 -0.15 -0.04 0.93 -0.90 1r39A1 LEU 332 HD23 -0.31 0.06 -0.12 -0.04 0.89 0.48 1r39A1 LEU 333 H -0.15 0.10 0.15 -0.55 8.37 7.93 1r39A1 LEU 333 HA 0.07 0.19 0.60 -0.75 4.35 4.46 1r39A1 LEU 333 HB2 -0.05 -0.10 0.09 -0.04 1.64 1.55 1r39A1 LEU 333 HB3 0.01 -0.05 0.18 -0.04 1.64 1.73 1r39A1 LEU 333 HG -0.04 0.02 0.05 -0.04 1.64 1.62 1r39A1 LEU 333 HD13 -0.03 0.02 0.03 -0.04 0.93 0.91 1r39A1 LEU 333 HD23 0.01 0.03 -0.00 -0.04 0.89 0.89 1r39A1 ILE 334 H 0.09 0.19 0.18 -0.55 8.25 8.16 1r39A1 ILE 334 HA 0.30 0.14 0.40 -0.75 4.18 4.27 1r39A1 ILE 334 HB 0.07 -0.00 0.07 -0.04 1.89 1.98 1r39A1 ILE 334 HG12 0.10 -0.08 -0.06 -0.04 1.49 1.41 1r39A1 ILE 334 HG13 0.07 -0.05 0.14 -0.04 1.21 1.33 1r39A1 ILE 334 HG23 0.14 0.07 -0.14 -0.04 0.93 0.96 1r39A1 ILE 334 HD13 0.04 0.05 -0.05 -0.04 0.88 0.88 1r39A1 ASP 335 H 0.02 0.09 -0.04 -0.55 8.40 7.92 1r39A1 ASP 335 HA -0.04 0.16 0.37 -0.75 4.63 4.36 1r39A1 ASP 335 HB2 -0.03 -0.05 0.05 -0.04 2.71 2.64 1r39A1 ASP 335 HB3 -0.04 0.07 -0.00 -0.04 2.70 2.68 1r39A1 GLU 336 H -0.06 0.06 -0.54 -0.55 8.60 7.51 1r39A1 GLU 336 HA -0.11 0.14 0.57 -0.75 4.29 4.13 1r39A1 GLU 336 HB2 -0.36 0.04 0.07 -0.04 2.09 1.80 1r39A1 GLU 336 HB3 -0.30 0.08 0.02 -0.04 1.99 1.75 1r39A1 GLU 336 HG2 -0.12 0.09 -0.02 -0.04 2.34 2.25 1r39A1 GLU 336 HG3 -0.11 -0.13 -0.01 -0.04 2.34 2.05 1r39A1 TRP 337 H 0.04 0.42 -0.12 -0.55 7.97 7.77 1r39A1 TRP 337 HA -0.14 0.06 0.37 -0.75 4.62 4.16 1r39A1 TRP 337 HB2 0.05 0.07 0.11 -0.04 3.23 3.41 1r39A1 TRP 337 HB3 0.09 0.08 -0.17 -0.04 3.23 3.19 1r39A1 TRP 337 HD1 0.03 -0.03 -0.25 -0.04 7.22 6.93 1r39A1 TRP 337 HE1 0.03 -0.03 0.03 -0.04 10.20 10.19 1r39A1 TRP 337 HE3 -0.46 -0.03 0.01 -0.04 7.59 7.07 1r39A1 TRP 337 HZ2 0.07 0.32 0.08 -0.04 7.44 7.87 1r39A1 TRP 337 HZ3 -0.30 -0.02 -0.05 -0.04 7.13 6.72 1r39A1 TRP 337 HH2 0.30 0.26 0.01 -0.04 7.19 7.72 1r39A1 LYS 338 H 0.07 0.39 -0.31 -0.55 8.42 8.02 1r39A1 LYS 338 HA -0.23 0.07 0.35 -0.75 4.32 3.77 1r39A1 LYS 338 HB2 -0.44 0.03 0.04 -0.04 1.87 1.45 1r39A1 LYS 338 HB3 -0.18 0.06 0.07 -0.04 1.79 1.70 1r39A1 LYS 338 HG2 -0.17 -0.02 -0.21 -0.04 1.46 1.01 1r39A1 LYS 338 HG3 -1.79 -0.01 -0.06 -0.04 1.46 -0.44 1r39A1 LYS 338 HD2 -0.35 -0.07 -0.05 -0.04 1.69 1.19 1r39A1 LYS 338 HD3 -0.19 -0.02 -0.04 -0.04 1.68 1.40 1r39A1 LYS 338 HE2 -0.16 0.13 -0.02 -0.04 2.99 2.89 1r39A1 LYS 338 HE3 -0.58 -0.09 -0.10 -0.04 2.99 2.18 1r39A1 SER 339 H -0.01 0.33 -0.28 -0.55 8.46 7.95 1r39A1 SER 339 HA 0.07 0.02 0.41 -0.75 4.49 4.24 1r39A1 SER 339 HB2 -0.03 0.07 0.15 -0.04 3.95 4.11 1r39A1 SER 339 HB3 -0.04 0.09 0.15 -0.04 3.93 4.09 1r39A1 LEU 340 H -0.00 0.50 -0.15 -0.55 8.37 8.17 1r39A1 LEU 340 HA 0.05 0.02 0.37 -0.75 4.35 4.03 1r39A1 LEU 340 HB2 -0.12 0.11 0.15 -0.04 1.64 1.75 1r39A1 LEU 340 HB3 -0.18 0.01 -0.06 -0.04 1.64 1.37 1r39A1 LEU 340 HG -0.22 0.03 0.03 -0.04 1.64 1.44 1r39A1 LEU 340 HD13 -0.62 -0.02 -0.06 -0.04 0.93 0.19 1r39A1 LEU 340 HD23 -0.07 -0.01 -0.01 -0.04 0.89 0.76 1r39A1 THR 341 H 0.29 0.54 -0.26 -0.55 8.28 8.30 1r39A1 THR 341 HA 0.43 0.03 0.36 -0.75 4.39 4.45 1r39A1 THR 341 HB 0.55 0.12 0.13 -0.04 4.32 5.07 1r39A1 THR 341 HG23 0.58 -0.02 -0.19 -0.04 1.22 1.55 1r39A1 TYR 342 H 0.28 0.63 -0.16 -0.55 8.29 8.48 1r39A1 TYR 342 HA -0.64 -0.02 0.29 -0.75 4.56 3.43 1r39A1 TYR 342 HB2 -0.37 0.04 0.08 -0.04 3.06 2.77 1r39A1 TYR 342 HB3 -0.13 0.11 0.16 -0.04 2.98 3.08 1r39A1 TYR 342 HD2 -0.91 0.03 -0.08 -0.04 7.15 6.14 1r39A1 TYR 342 HE2 -0.14 0.03 -0.15 -0.04 6.85 6.55 1r39A1 ASP 343 H 0.08 0.61 -0.22 -0.55 8.40 8.32 1r39A1 ASP 343 HA -0.15 -0.03 0.37 -0.75 4.63 4.07 1r39A1 ASP 343 HB2 0.06 0.15 0.16 -0.04 2.71 3.05 1r39A1 ASP 343 HB3 0.02 -0.03 -0.03 -0.04 2.70 2.61 1r39A1 GLU 344 H 0.08 0.51 -0.20 -0.55 8.60 8.45 1r39A1 GLU 344 HA 0.05 0.02 0.34 -0.75 4.29 3.95 1r39A1 GLU 344 HB2 0.09 0.12 0.10 -0.04 2.09 2.36 1r39A1 GLU 344 HB3 0.03 -0.02 -0.05 -0.04 1.99 1.91 1r39A1 GLU 344 HG2 0.22 0.20 0.02 -0.04 2.34 2.75 1r39A1 GLU 344 HG3 -0.04 -0.07 -0.05 -0.04 2.34 2.14 1r39A1 VAL 345 H -0.05 0.40 -0.29 -0.55 8.24 7.74 1r39A1 VAL 345 HA 0.03 0.04 0.40 -0.75 4.13 3.85 1r39A1 VAL 345 HB -0.24 0.08 0.15 -0.04 2.12 2.06 1r39A1 VAL 345 HG13 0.06 -0.01 -0.27 -0.04 0.97 0.70 1r39A1 VAL 345 HG23 0.12 0.06 -0.08 -0.04 0.95 1.01 1r39A1 ILE 346 H -0.32 0.44 0.04 -0.55 8.25 7.86 1r39A1 ILE 346 HA -0.04 0.06 0.37 -0.75 4.18 3.81 1r39A1 ILE 346 HB -0.15 -0.03 0.09 -0.04 1.89 1.76 1r39A1 ILE 346 HG12 -0.36 0.17 0.13 -0.04 1.49 1.39 1r39A1 ILE 346 HG13 -0.15 0.05 -0.24 -0.04 1.21 0.83 1r39A1 ILE 346 HG23 -0.61 0.00 0.02 -0.04 0.93 0.31 1r39A1 ILE 346 HD13 -0.39 -0.06 -0.07 -0.04 0.88 0.32 1r39A1 SER 347 H -0.02 0.25 -0.70 -0.55 8.46 7.45 1r39A1 SER 347 HA -0.00 0.11 0.75 -0.75 4.49 4.59 1r39A1 SER 347 HB2 0.01 -0.11 0.12 -0.04 3.95 3.92 1r39A1 SER 347 HB3 -0.01 -0.06 0.03 -0.04 3.93 3.84 1r39A1 PHE 348 H 0.18 0.45 -0.29 -0.55 8.34 8.12 1r39A1 PHE 348 HA 0.02 -0.02 0.48 -0.75 4.62 4.34 1r39A1 PHE 348 HB2 0.03 0.04 0.19 -0.04 3.15 3.37 1r39A1 PHE 348 HB3 0.04 0.10 0.20 -0.04 3.06 3.36 1r39A1 PHE 348 HD2 0.06 0.01 -0.05 -0.04 7.28 7.25 1r39A1 PHE 348 HE2 0.06 0.04 -0.08 -0.04 7.38 7.36 1r39A1 PHE 348 HZ 0.06 0.15 -0.42 -0.04 7.32 7.06 1r39A1 VAL 349 H -0.56 0.15 0.17 -0.55 8.24 7.45 1r39A1 VAL 349 HA -0.32 0.20 0.94 -0.75 4.13 4.19 1r39A1 VAL 349 HB -0.22 -0.05 0.15 -0.04 2.12 1.97 1r39A1 VAL 349 HG13 -0.14 0.02 -0.08 -0.04 0.97 0.73 1r39A1 VAL 349 HG23 -0.10 0.04 -0.09 -0.04 0.95 0.76 1r39A1 PRO 350 HA -0.21 0.14 0.43 -0.51 4.44 4.29 1r39A1 PRO 350 HB2 -0.06 -0.03 0.04 -0.04 2.28 2.19 1r39A1 PRO 350 HB3 0.03 0.02 0.10 -0.04 2.02 2.13 1r39A1 PRO 350 HG2 0.01 -0.03 0.08 -0.04 2.03 2.05 1r39A1 PRO 350 HG3 0.12 0.04 0.06 -0.04 2.03 2.20 1r39A1 PRO 350 HD2 -0.14 0.04 0.21 -0.04 3.68 3.76 1r39A1 PRO 350 HD3 -0.22 0.29 0.15 -0.04 3.65 3.83 1r39A1 PRO 351 HA -0.04 0.17 0.40 -0.51 4.44 4.45 1r39A1 PRO 351 HB2 0.01 -0.04 0.08 -0.04 2.28 2.29 1r39A1 PRO 351 HB3 0.02 0.10 0.08 -0.04 2.02 2.18 1r39A1 PRO 351 HG2 0.04 -0.06 0.10 -0.04 2.03 2.07 1r39A1 PRO 351 HG3 0.08 0.08 0.10 -0.04 2.03 2.24 1r39A1 PRO 351 HD2 0.10 0.08 0.24 -0.04 3.68 4.07 1r39A1 PRO 351 HD3 0.11 0.26 0.19 -0.04 3.65 4.18