============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 42 rings ring int. center anis. iso. PHE 3 1.000 23.408 25.130 53.776 -99.200 -91.000 HIS 12 0.900 25.883 25.712 48.953 -99.200 -91.000 PHE 19 1.000 10.354 17.310 56.886 -99.200 -91.000 TYR 21 0.840 20.367 21.526 52.838 -99.200 -91.000 TRP 24 1.040 21.000 24.964 39.736 -99.200 -91.000 TRP6 24 1.020 19.714 26.152 38.151 -99.200 -91.000 PHE 42 1.000 12.105 26.642 51.919 -99.200 -91.000 TRP 46 1.040 14.237 34.981 43.523 -99.200 -91.000 TRP6 46 1.020 12.563 34.349 45.056 -99.200 -91.000 PHE 55 1.000 17.013 31.210 44.509 -99.200 -91.000 PHE 63 1.000 6.589 10.676 49.930 -99.200 -91.000 TYR 72 0.840 3.543 6.642 48.744 -99.200 -91.000 TYR 74 0.840 -4.775 12.897 53.495 -99.200 -91.000 TYR 79 0.840 1.265 26.504 51.308 -99.200 -91.000 TYR 83 0.840 5.877 33.916 45.917 -99.200 -91.000 TYR 98 0.840 10.276 20.302 41.461 -99.200 -91.000 TRP 100 1.040 11.719 15.500 39.231 -99.200 -91.000 TRP6 100 1.020 12.139 15.538 36.901 -99.200 -91.000 PHE 101 1.000 3.786 11.668 39.744 -99.200 -91.000 TYR 114 0.840 4.813 16.125 42.102 -99.200 -91.000 TYR 115 0.840 6.797 22.357 37.860 -99.200 -91.000 TRP 120 1.040 0.227 32.565 39.033 -99.200 -91.000 TRP6 120 1.020 -0.047 34.453 37.618 -99.200 -91.000 TRP 123 1.040 4.530 32.956 31.676 -99.200 -91.000 TRP6 123 1.020 5.638 30.910 32.113 -99.200 -91.000 TYR 139 0.840 -5.462 23.710 43.399 -99.200 -91.000 PHE 142 1.000 -1.361 23.622 32.711 -99.200 -91.000 HIS 146 0.900 11.156 21.612 30.250 -99.200 -91.000 PHE 158 1.000 11.328 16.607 31.905 -99.200 -91.000 TYR 161 0.840 1.681 13.941 34.422 -99.200 -91.000 PHE 162 1.000 3.113 22.627 34.534 -99.200 -91.000 HIS 173 0.900 -4.619 19.448 54.049 -99.200 -91.000 HIS 179 0.900 -3.690 19.322 43.785 -99.200 -91.000 PHE 180 1.000 1.055 13.083 43.825 -99.200 -91.000 TRP 183 1.040 -2.271 16.255 38.062 -99.200 -91.000 TRP6 183 1.020 -0.322 16.470 39.378 -99.200 -91.000 TRP 188 1.040 -2.963 13.445 31.827 -99.200 -91.000 TRP6 188 1.020 -2.878 15.468 33.043 -99.200 -91.000 TYR 194 0.840 13.727 12.182 43.181 -99.200 -91.000 TRP 203 1.040 13.022 33.424 32.965 -99.200 -91.000 TRP6 203 1.020 14.855 32.132 32.244 -99.200 -91.000 TYR 217 0.840 -0.203 14.876 56.843 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2c1fA1 MET 1 HA -0.18 -0.04 0.17 -0.75 4.52 3.71 2c1fA1 MET 1 HB2 -0.05 0.11 0.12 -0.04 2.15 2.29 2c1fA1 MET 1 HB3 -0.05 -0.02 0.05 -0.04 2.03 1.97 2c1fA1 MET 1 HG2 -0.10 -0.04 0.01 -0.04 2.63 2.47 2c1fA1 MET 1 HG3 -0.06 -0.00 -0.09 -0.04 2.56 2.36 2c1fA1 MET 1 HE3 -0.03 -0.01 -0.01 -0.04 2.10 2.01 2c1fA1 LYS 2 H -0.38 0.21 0.15 -0.55 8.42 7.84 2c1fA1 LYS 2 HA -0.18 0.30 1.11 -0.75 4.32 4.80 2c1fA1 LYS 2 HB2 -0.10 -0.02 0.03 -0.04 1.87 1.74 2c1fA1 LYS 2 HB3 -0.15 -0.03 0.09 -0.04 1.79 1.65 2c1fA1 LYS 2 HG2 -0.04 -0.00 -0.26 -0.04 1.46 1.11 2c1fA1 LYS 2 HG3 -0.01 0.01 -0.07 -0.04 1.46 1.35 2c1fA1 LYS 2 HD2 -0.02 -0.01 -0.06 -0.04 1.69 1.56 2c1fA1 LYS 2 HD3 -0.03 -0.02 -0.09 -0.04 1.68 1.50 2c1fA1 LYS 2 HE2 0.03 -0.00 -0.13 -0.04 2.99 2.85 2c1fA1 LYS 2 HE3 0.03 -0.01 -0.13 -0.04 2.99 2.84 2c1fA1 PHE 3 H 0.04 0.70 0.34 -0.55 8.34 8.86 2c1fA1 PHE 3 HA -0.20 0.15 0.93 -0.75 4.62 4.75 2c1fA1 PHE 3 HB2 -0.04 -0.04 0.06 -0.04 3.15 3.09 2c1fA1 PHE 3 HB3 -0.41 -0.00 -0.04 -0.04 3.06 2.56 2c1fA1 PHE 3 HD2 -0.34 0.02 -0.09 -0.04 7.28 6.83 2c1fA1 PHE 3 HE2 -0.31 -0.00 -0.11 -0.04 7.38 6.92 2c1fA1 PHE 3 HZ -0.08 0.00 -0.09 -0.04 7.32 7.10 2c1fA1 THR 4 H 0.07 0.21 0.17 -0.55 8.28 8.18 2c1fA1 THR 4 HA 0.17 0.26 1.12 -0.75 4.39 5.19 2c1fA1 THR 4 HB 0.10 -0.03 0.08 -0.04 4.32 4.43 2c1fA1 THR 4 HG23 0.09 -0.00 -0.09 -0.04 1.22 1.18 2c1fA1 VAL 5 H 0.20 0.80 0.35 -0.55 8.24 9.03 2c1fA1 VAL 5 HA 0.14 0.44 0.94 -0.75 4.13 4.90 2c1fA1 VAL 5 HB 0.04 0.01 0.02 -0.04 2.12 2.15 2c1fA1 VAL 5 HG13 0.17 -0.01 -0.59 -0.04 0.97 0.50 2c1fA1 VAL 5 HG23 0.28 -0.01 -0.27 -0.04 0.95 0.91 2c1fA1 GLY 6 H 0.02 0.40 0.12 -0.55 8.43 8.43 2c1fA1 GLY 6 HA2 -0.01 0.06 0.27 -0.51 4.01 3.81 2c1fA1 GLY 6 HA3 0.03 0.22 0.82 -0.51 4.01 4.57 2c1fA1 ASN 7 H 0.05 0.14 -0.27 -0.55 8.53 7.90 2c1fA1 ASN 7 HA 0.01 0.19 0.59 -0.75 4.76 4.80 2c1fA1 ASN 7 HB2 0.02 0.01 0.11 -0.04 2.88 2.98 2c1fA1 ASN 7 HB3 0.02 0.07 -0.04 -0.04 2.79 2.80 2c1fA1 ASN 7 HD21 0.03 -0.00 0.02 -0.04 7.03 7.03 2c1fA1 ASN 7 HD22 0.02 0.01 0.04 -0.04 7.74 7.77 2c1fA1 GLY 8 H 0.01 0.20 -0.23 -0.55 8.43 7.87 2c1fA1 GLY 8 HA2 0.02 0.03 0.34 -0.51 4.01 3.89 2c1fA1 GLY 8 HA3 0.03 0.21 0.85 -0.51 4.01 4.59 2c1fA1 GLN 9 H 0.05 0.23 -0.15 -0.55 8.47 8.05 2c1fA1 GLN 9 HA -0.03 0.18 0.95 -0.75 4.36 4.70 2c1fA1 GLN 9 HB2 0.09 0.10 0.13 -0.04 2.15 2.43 2c1fA1 GLN 9 HB3 -0.20 0.06 0.11 -0.04 2.02 1.95 2c1fA1 GLN 9 HG2 0.09 -0.04 -0.07 -0.04 2.40 2.34 2c1fA1 GLN 9 HG3 0.15 0.04 0.03 -0.04 2.39 2.58 2c1fA1 GLN 9 HE21 -0.01 0.00 0.06 -0.04 6.97 6.98 2c1fA1 GLN 9 HE22 -0.06 0.03 0.11 -0.04 7.69 7.73 2c1fA1 ASN 10 H -0.09 0.20 0.19 -0.55 8.53 8.29 2c1fA1 ASN 10 HA -0.09 0.06 0.94 -0.75 4.76 4.92 2c1fA1 ASN 10 HB2 -0.12 -0.02 0.08 -0.04 2.88 2.78 2c1fA1 ASN 10 HB3 -0.31 0.38 0.24 -0.04 2.79 3.05 2c1fA1 ASN 10 HD21 -0.07 -0.00 -0.09 -0.04 7.03 6.82 2c1fA1 ASN 10 HD22 -0.11 -0.02 -0.11 -0.04 7.74 7.46 2c1fA1 GLN 11 H -0.21 0.13 0.05 -0.55 8.47 7.90 2c1fA1 GLN 11 HA -0.00 0.31 0.65 -0.75 4.36 4.56 2c1fA1 GLN 11 HB2 0.16 -0.00 -0.15 -0.04 2.15 2.11 2c1fA1 GLN 11 HB3 0.01 -0.05 0.01 -0.04 2.02 1.94 2c1fA1 GLN 11 HG2 0.07 0.09 0.05 -0.04 2.40 2.57 2c1fA1 GLN 11 HG3 0.36 -0.02 0.09 -0.04 2.39 2.78 2c1fA1 GLN 11 HE21 -0.03 -0.02 -0.10 -0.04 6.97 6.78 2c1fA1 GLN 11 HE22 -0.00 0.03 -0.15 -0.04 7.69 7.53 2c1fA1 HIS 12 H 0.06 0.60 0.28 -0.55 8.41 8.81 2c1fA1 HIS 12 HA -0.02 0.12 0.55 -0.75 4.63 4.52 2c1fA1 HIS 12 HB2 -0.08 -0.05 -0.01 -0.04 3.26 3.09 2c1fA1 HIS 12 HB3 -0.21 0.04 0.00 -0.04 3.20 2.98 2c1fA1 HIS 12 HD2 0.15 -0.05 -0.42 -0.04 6.97 6.61 2c1fA1 HIS 12 HE1 0.13 -0.03 0.04 -0.04 7.75 7.85 2c1fA1 LYS 13 H -0.07 0.28 0.17 -0.55 8.42 8.25 2c1fA1 LYS 13 HA -0.37 0.25 0.68 -0.75 4.32 4.13 2c1fA1 LYS 13 HB2 -0.19 0.12 0.27 -0.04 1.87 2.03 2c1fA1 LYS 13 HB3 -0.10 -0.07 -0.10 -0.04 1.79 1.48 2c1fA1 LYS 13 HG2 -0.10 -0.05 0.01 -0.04 1.46 1.27 2c1fA1 LYS 13 HG3 -0.17 0.03 -0.24 -0.04 1.46 1.03 2c1fA1 LYS 13 HD2 -0.08 -0.02 -0.05 -0.04 1.69 1.50 2c1fA1 LYS 13 HD3 -0.08 -0.01 -0.05 -0.04 1.68 1.49 2c1fA1 LYS 13 HE2 -0.13 0.09 -0.03 -0.04 2.99 2.88 2c1fA1 LYS 13 HE3 -0.07 -0.03 -0.06 -0.04 2.99 2.79 2c1fA1 GLY 14 H -1.15 0.62 0.35 -0.55 8.43 7.71 2c1fA1 GLY 14 HA2 -0.31 0.07 0.46 -0.51 4.01 3.72 2c1fA1 GLY 14 HA3 -0.53 0.05 0.43 -0.51 4.01 3.46 2c1fA1 VAL 15 H -0.05 0.27 0.23 -0.55 8.24 8.15 2c1fA1 VAL 15 HA 0.02 0.25 0.89 -0.75 4.13 4.53 2c1fA1 VAL 15 HB 0.01 -0.05 -0.10 -0.04 2.12 1.94 2c1fA1 VAL 15 HG13 -0.07 -0.00 -0.21 -0.04 0.97 0.65 2c1fA1 VAL 15 HG23 -0.01 -0.01 0.00 -0.04 0.95 0.89 2c1fA1 ASN 16 H 0.19 0.76 0.26 -0.55 8.53 9.19 2c1fA1 ASN 16 HA 0.13 0.01 0.47 -0.75 4.76 4.62 2c1fA1 ASN 16 HB2 0.24 0.07 -0.11 -0.04 2.88 3.03 2c1fA1 ASN 16 HB3 0.19 0.13 0.02 -0.04 2.79 3.09 2c1fA1 ASN 16 HD21 0.09 -0.02 0.07 -0.04 7.03 7.13 2c1fA1 ASN 16 HD22 0.13 0.08 0.18 -0.04 7.74 8.09 2c1fA1 ASP 17 H 0.10 0.16 0.17 -0.55 8.40 8.27 2c1fA1 ASP 17 HA 0.08 0.02 0.37 -0.75 4.63 4.35 2c1fA1 ASP 17 HB2 0.22 0.39 0.13 -0.04 2.71 3.41 2c1fA1 ASP 17 HB3 0.20 -0.05 0.36 -0.04 2.70 3.17 2c1fA1 GLY 18 H 0.03 0.01 -0.35 -0.55 8.43 7.57 2c1fA1 GLY 18 HA2 -0.12 -0.03 0.26 -0.51 4.01 3.62 2c1fA1 GLY 18 HA3 -0.24 0.11 0.52 -0.51 4.01 3.89 2c1fA1 PHE 19 H 0.17 0.47 -0.26 -0.55 8.34 8.17 2c1fA1 PHE 19 HA 0.02 0.18 1.06 -0.75 4.62 5.12 2c1fA1 PHE 19 HB2 0.08 0.24 0.06 -0.04 3.15 3.50 2c1fA1 PHE 19 HB3 0.07 0.01 0.10 -0.04 3.06 3.20 2c1fA1 PHE 19 HD2 0.06 0.07 -0.24 -0.04 7.28 7.12 2c1fA1 PHE 19 HE2 0.07 -0.05 0.05 -0.04 7.38 7.40 2c1fA1 PHE 19 HZ 0.08 -0.03 0.11 -0.04 7.32 7.44 2c1fA1 SER 20 H 0.11 0.54 0.41 -0.55 8.46 8.98 2c1fA1 SER 20 HA -0.03 0.11 0.70 -0.75 4.49 4.52 2c1fA1 SER 20 HB2 -0.07 0.09 0.08 -0.04 3.95 4.00 2c1fA1 SER 20 HB3 -0.04 -0.06 0.10 -0.04 3.93 3.89 2c1fA1 TYR 21 H -0.31 0.65 0.39 -0.55 8.29 8.47 2c1fA1 TYR 21 HA -0.12 0.29 0.48 -0.75 4.56 4.46 2c1fA1 TYR 21 HB2 -0.11 -0.00 0.04 -0.04 3.06 2.95 2c1fA1 TYR 21 HB3 -0.03 0.12 0.03 -0.04 2.98 3.06 2c1fA1 TYR 21 HD2 -0.10 0.06 -0.38 -0.04 7.15 6.69 2c1fA1 TYR 21 HE2 -0.41 0.04 -0.31 -0.04 6.85 6.13 2c1fA1 GLU 22 H -0.04 0.60 0.32 -0.55 8.60 8.93 2c1fA1 GLU 22 HA -0.05 0.26 0.76 -0.75 4.29 4.51 2c1fA1 GLU 22 HB2 -0.10 0.02 0.01 -0.04 2.09 1.99 2c1fA1 GLU 22 HB3 -0.08 -0.06 -0.03 -0.04 1.99 1.77 2c1fA1 GLU 22 HG2 -0.05 -0.06 -0.39 -0.04 2.34 1.79 2c1fA1 GLU 22 HG3 -0.01 0.12 -0.03 -0.04 2.34 2.37 2c1fA1 ILE 23 H 0.06 0.71 0.36 -0.55 8.25 8.83 2c1fA1 ILE 23 HA -0.08 0.30 0.87 -0.75 4.18 4.51 2c1fA1 ILE 23 HB 0.12 0.00 0.01 -0.04 1.89 1.98 2c1fA1 ILE 23 HG12 0.17 -0.06 -0.33 -0.04 1.49 1.23 2c1fA1 ILE 23 HG13 -0.16 0.19 0.09 -0.04 1.21 1.29 2c1fA1 ILE 23 HG23 0.24 -0.02 -0.10 -0.04 0.93 1.01 2c1fA1 ILE 23 HD13 0.45 -0.00 -0.29 -0.04 0.88 0.99 2c1fA1 TRP 24 H -0.15 0.68 0.35 -0.55 7.97 8.30 2c1fA1 TRP 24 HA -0.07 0.28 0.96 -0.75 4.62 5.04 2c1fA1 TRP 24 HB2 -0.10 0.00 -0.16 -0.04 3.23 2.93 2c1fA1 TRP 24 HB3 -0.16 -0.07 -0.04 -0.04 3.23 2.92 2c1fA1 TRP 24 HD1 -0.05 -0.04 -0.02 -0.04 7.22 7.08 2c1fA1 TRP 24 HE1 -0.01 -0.05 -0.08 -0.04 10.20 10.02 2c1fA1 TRP 24 HE3 -0.09 -0.10 -0.32 -0.04 7.59 7.04 2c1fA1 TRP 24 HZ2 0.04 -0.04 -0.07 -0.04 7.44 7.33 2c1fA1 TRP 24 HZ3 0.07 -0.04 -0.32 -0.04 7.13 6.80 2c1fA1 TRP 24 HH2 0.10 -0.01 -0.07 -0.04 7.19 7.18 2c1fA1 LEU 25 H -0.67 0.81 0.39 -0.55 8.37 8.36 2c1fA1 LEU 25 HA -0.50 0.24 0.96 -0.75 4.35 4.29 2c1fA1 LEU 25 HB2 0.02 -0.10 -0.10 -0.04 1.64 1.41 2c1fA1 LEU 25 HB3 -0.22 -0.07 0.10 -0.04 1.64 1.40 2c1fA1 LEU 25 HG -0.19 0.19 0.02 -0.04 1.64 1.62 2c1fA1 LEU 25 HD13 0.13 0.01 -0.09 -0.04 0.93 0.94 2c1fA1 LEU 25 HD23 -0.02 -0.02 -0.39 -0.04 0.89 0.42 2c1fA1 ASP 26 H -0.76 0.44 0.31 -0.55 8.40 7.85 2c1fA1 ASP 26 HA -0.65 0.08 0.59 -0.75 4.63 3.90 2c1fA1 ASP 26 HB2 -0.17 0.08 0.20 -0.04 2.71 2.78 2c1fA1 ASP 26 HB3 -0.11 -0.04 0.15 -0.04 2.70 2.67 2c1fA1 ASN 27 H -0.05 0.15 0.16 -0.55 8.53 8.24 2c1fA1 ASN 27 HA -0.09 0.18 0.65 -0.75 4.76 4.74 2c1fA1 ASN 27 HB2 -0.02 0.02 0.19 -0.04 2.88 3.03 2c1fA1 ASN 27 HB3 -0.02 0.01 0.11 -0.04 2.79 2.84 2c1fA1 ASN 27 HD21 0.04 0.00 0.02 -0.04 7.03 7.05 2c1fA1 ASN 27 HD22 0.02 0.00 0.04 -0.04 7.74 7.77 2c1fA1 THR 28 H -0.08 0.09 -0.52 -0.55 8.28 7.22 2c1fA1 THR 28 HA -0.03 0.13 0.53 -0.75 4.39 4.26 2c1fA1 THR 28 HB -0.06 0.13 0.04 -0.04 4.32 4.38 2c1fA1 THR 28 HG23 0.02 -0.04 -0.01 -0.04 1.22 1.15 2c1fA1 GLY 29 H -0.07 0.14 -0.27 -0.55 8.43 7.69 2c1fA1 GLY 29 HA2 -0.04 0.05 0.25 -0.51 4.01 3.76 2c1fA1 GLY 29 HA3 -0.04 0.15 0.81 -0.51 4.01 4.41 2c1fA1 GLY 30 H -0.02 0.07 0.15 -0.55 8.43 8.08 2c1fA1 GLY 30 HA2 -0.01 0.03 0.42 -0.51 4.01 3.94 2c1fA1 GLY 30 HA3 -0.00 0.06 0.71 -0.51 4.01 4.27 2c1fA1 ASN 31 H 0.01 0.49 0.35 -0.55 8.53 8.83 2c1fA1 ASN 31 HA 0.05 0.22 0.57 -0.75 4.76 4.84 2c1fA1 ASN 31 HB2 0.04 0.04 0.22 -0.04 2.88 3.14 2c1fA1 ASN 31 HB3 0.02 0.08 -0.03 -0.04 2.79 2.81 2c1fA1 ASN 31 HD21 -0.02 -0.03 -0.04 -0.04 7.03 6.90 2c1fA1 ASN 31 HD22 -0.00 0.03 -0.13 -0.04 7.74 7.60 2c1fA1 GLY 32 H 0.11 0.61 0.40 -0.55 8.43 9.00 2c1fA1 GLY 32 HA2 0.03 0.05 0.52 -0.51 4.01 4.10 2c1fA1 GLY 32 HA3 0.17 0.04 0.49 -0.51 4.01 4.20 2c1fA1 SER 33 H 0.25 0.69 0.47 -0.55 8.46 9.31 2c1fA1 SER 33 HA 0.25 0.24 0.86 -0.75 4.49 5.09 2c1fA1 SER 33 HB2 0.12 0.08 0.08 -0.04 3.95 4.18 2c1fA1 SER 33 HB3 0.11 -0.01 -0.21 -0.04 3.93 3.79 2c1fA1 MET 34 H 0.23 0.64 0.38 -0.55 8.47 9.18 2c1fA1 MET 34 HA 0.29 0.31 0.96 -0.75 4.52 5.33 2c1fA1 MET 34 HB2 0.26 -0.02 0.01 -0.04 2.15 2.36 2c1fA1 MET 34 HB3 0.25 -0.06 0.08 -0.04 2.03 2.27 2c1fA1 MET 34 HG2 0.19 0.02 -0.41 -0.04 2.63 2.39 2c1fA1 MET 34 HG3 0.32 0.03 -0.09 -0.04 2.56 2.77 2c1fA1 MET 34 HE3 -0.40 0.03 -0.10 -0.04 2.10 1.59 2c1fA1 THR 35 H 0.19 0.66 0.36 -0.55 8.28 8.94 2c1fA1 THR 35 HA 0.02 0.36 1.19 -0.75 4.39 5.21 2c1fA1 THR 35 HB 0.07 -0.12 0.17 -0.04 4.32 4.40 2c1fA1 THR 35 HG23 0.01 0.04 -0.09 -0.04 1.22 1.14 2c1fA1 LEU 36 H 0.01 0.73 0.30 -0.55 8.37 8.85 2c1fA1 LEU 36 HA 0.14 0.10 0.69 -0.75 4.35 4.52 2c1fA1 LEU 36 HB2 0.01 -0.07 0.09 -0.04 1.64 1.63 2c1fA1 LEU 36 HB3 0.06 0.17 0.04 -0.04 1.64 1.87 2c1fA1 LEU 36 HG 0.03 0.01 -0.05 -0.04 1.64 1.59 2c1fA1 LEU 36 HD13 -0.06 -0.01 -0.07 -0.04 0.93 0.75 2c1fA1 LEU 36 HD23 -0.19 -0.01 -0.13 -0.04 0.89 0.52 2c1fA1 GLY 37 H 0.12 0.61 0.03 -0.55 8.43 8.64 2c1fA1 GLY 37 HA2 0.05 0.12 0.61 -0.51 4.01 4.27 2c1fA1 GLY 37 HA3 0.06 -0.03 0.25 -0.51 4.01 3.77 2c1fA1 SER 38 H 0.04 0.06 0.10 -0.55 8.46 8.11 2c1fA1 SER 38 HA 0.07 0.07 0.46 -0.75 4.49 4.34 2c1fA1 SER 38 HB2 0.06 -0.01 0.08 -0.04 3.95 4.04 2c1fA1 SER 38 HB3 0.04 0.01 0.13 -0.04 3.93 4.07 2c1fA1 GLY 39 H 0.11 0.07 0.21 -0.55 8.43 8.27 2c1fA1 GLY 39 HA2 0.23 0.08 0.45 -0.51 4.01 4.26 2c1fA1 GLY 39 HA3 0.04 -0.02 0.48 -0.51 4.01 4.00 2c1fA1 ALA 40 H -0.31 0.14 0.29 -0.55 8.40 7.97 2c1fA1 ALA 40 HA -0.09 0.23 0.78 -0.75 4.34 4.51 2c1fA1 ALA 40 HB3 -1.00 0.01 0.05 -0.04 1.41 0.44 2c1fA1 THR 41 H 0.02 0.39 -0.16 -0.55 8.28 7.98 2c1fA1 THR 41 HA 0.10 0.03 0.30 -0.75 4.39 4.06 2c1fA1 THR 41 HB 0.02 0.25 0.13 -0.04 4.32 4.67 2c1fA1 THR 41 HG23 0.01 -0.02 -0.12 -0.04 1.22 1.04 2c1fA1 PHE 42 H -0.10 0.42 0.35 -0.55 8.34 8.45 2c1fA1 PHE 42 HA 0.05 0.12 0.56 -0.75 4.62 4.61 2c1fA1 PHE 42 HB2 0.09 0.02 0.01 -0.04 3.15 3.23 2c1fA1 PHE 42 HB3 0.07 0.16 -0.12 -0.04 3.06 3.13 2c1fA1 PHE 42 HD2 0.09 0.13 -0.25 -0.04 7.28 7.22 2c1fA1 PHE 42 HE2 0.08 -0.02 -0.05 -0.04 7.38 7.36 2c1fA1 PHE 42 HZ 0.04 0.01 -0.11 -0.04 7.32 7.22 2c1fA1 LYS 43 H 0.20 0.71 0.36 -0.55 8.42 9.14 2c1fA1 LYS 43 HA -0.00 0.17 1.14 -0.75 4.32 4.88 2c1fA1 LYS 43 HB2 0.04 -0.01 0.05 -0.04 1.87 1.91 2c1fA1 LYS 43 HB3 0.09 -0.02 0.16 -0.04 1.79 1.97 2c1fA1 LYS 43 HG2 0.10 -0.00 -0.31 -0.04 1.46 1.20 2c1fA1 LYS 43 HG3 0.06 -0.01 -0.02 -0.04 1.46 1.45 2c1fA1 LYS 43 HD2 0.03 -0.00 -0.04 -0.04 1.69 1.63 2c1fA1 LYS 43 HD3 0.04 -0.01 -0.08 -0.04 1.68 1.59 2c1fA1 LYS 43 HE2 0.02 0.01 -0.11 -0.04 2.99 2.87 2c1fA1 LYS 43 HE3 0.02 -0.03 -0.07 -0.04 2.99 2.87 2c1fA1 ALA 44 H 0.22 0.75 0.40 -0.55 8.40 9.23 2c1fA1 ALA 44 HA 0.39 0.32 1.18 -0.75 4.34 5.48 2c1fA1 ALA 44 HB3 0.62 -0.01 0.08 -0.04 1.41 2.06 2c1fA1 GLU 45 H 0.30 0.70 0.40 -0.55 8.60 9.45 2c1fA1 GLU 45 HA 0.07 0.22 0.94 -0.75 4.29 4.76 2c1fA1 GLU 45 HB2 0.06 -0.05 0.06 -0.04 2.09 2.12 2c1fA1 GLU 45 HB3 -0.06 0.03 0.03 -0.04 1.99 1.94 2c1fA1 GLU 45 HG2 -0.04 0.03 0.04 -0.04 2.34 2.32 2c1fA1 GLU 45 HG3 0.07 -0.04 -0.46 -0.04 2.34 1.88 2c1fA1 TRP 46 H -0.46 0.58 0.31 -0.55 7.97 7.86 2c1fA1 TRP 46 HA -0.45 0.21 0.91 -0.75 4.62 4.53 2c1fA1 TRP 46 HB2 -0.88 0.07 0.05 -0.04 3.23 2.43 2c1fA1 TRP 46 HB3 -2.38 0.05 -0.18 -0.04 3.23 0.69 2c1fA1 TRP 46 HD1 -0.07 0.14 -0.23 -0.04 7.22 7.02 2c1fA1 TRP 46 HE1 0.11 0.00 -0.48 -0.04 10.20 9.80 2c1fA1 TRP 46 HE3 -0.07 -0.06 -0.47 -0.04 7.59 6.94 2c1fA1 TRP 46 HZ2 0.26 0.03 -0.24 -0.04 7.44 7.45 2c1fA1 TRP 46 HZ3 0.22 0.01 -0.36 -0.04 7.13 6.96 2c1fA1 TRP 46 HH2 0.42 0.05 -0.29 -0.04 7.19 7.33 2c1fA1 ASN 47 H -0.04 0.79 0.21 -0.55 8.53 8.94 2c1fA1 ASN 47 HA -0.13 0.03 0.77 -0.75 4.76 4.68 2c1fA1 ASN 47 HB2 -0.04 -0.01 0.21 -0.04 2.88 2.99 2c1fA1 ASN 47 HB3 -0.06 0.00 0.09 -0.04 2.79 2.78 2c1fA1 ASN 47 HD21 -0.07 0.03 -0.18 -0.04 7.03 6.77 2c1fA1 ASN 47 HD22 -0.04 0.00 -0.14 -0.04 7.74 7.52 2c1fA1 ALA 48 H 0.10 0.49 0.05 -0.55 8.40 8.49 2c1fA1 ALA 48 HA 0.01 0.16 0.76 -0.75 4.34 4.52 2c1fA1 ALA 48 HB3 0.13 0.01 -0.03 -0.04 1.41 1.49 2c1fA1 ALA 49 H -0.01 0.10 -0.31 -0.55 8.40 7.63 2c1fA1 ALA 49 HA -0.02 0.08 -0.01 -0.75 4.34 3.63 2c1fA1 ALA 49 HB3 -0.02 -0.01 -0.15 -0.04 1.41 1.19 2c1fA1 VAL 50 H -0.10 0.62 -0.30 -0.55 8.24 7.91 2c1fA1 VAL 50 HA -0.07 0.16 0.71 -0.75 4.13 4.18 2c1fA1 VAL 50 HB -0.07 0.05 0.06 -0.04 2.12 2.12 2c1fA1 VAL 50 HG13 -0.04 -0.03 -0.28 -0.04 0.97 0.58 2c1fA1 VAL 50 HG23 -0.09 0.00 -0.33 -0.04 0.95 0.50 2c1fA1 ASN 51 H -0.08 0.13 0.11 -0.55 8.53 8.15 2c1fA1 ASN 51 HA -0.16 0.06 0.53 -0.75 4.76 4.43 2c1fA1 ASN 51 HB2 -0.05 0.00 0.15 -0.04 2.88 2.94 2c1fA1 ASN 51 HB3 -0.06 0.02 0.15 -0.04 2.79 2.87 2c1fA1 ASN 51 HD21 0.00 -0.00 -0.04 -0.04 7.03 6.95 2c1fA1 ASN 51 HD22 -0.02 0.00 -0.03 -0.04 7.74 7.65 2c1fA1 ARG 52 H -0.39 0.16 0.25 -0.55 8.46 7.93 2c1fA1 ARG 52 HA -1.06 0.04 0.35 -0.75 4.34 2.91 2c1fA1 ARG 52 HB2 -0.07 0.17 0.02 -0.04 1.90 1.97 2c1fA1 ARG 52 HB3 0.03 -0.04 0.19 -0.04 1.80 1.93 2c1fA1 ARG 52 HG2 0.19 0.02 0.04 -0.04 1.67 1.88 2c1fA1 ARG 52 HG3 -0.01 -0.08 -0.16 -0.04 1.67 1.38 2c1fA1 ARG 52 HD2 0.10 -0.00 -0.01 -0.04 3.22 3.27 2c1fA1 ARG 52 HD3 0.04 0.02 -0.05 -0.04 3.22 3.18 2c1fA1 GLY 53 H -0.43 0.43 -0.39 -0.55 8.43 7.49 2c1fA1 GLY 53 HA2 -0.15 0.06 0.42 -0.51 4.01 3.84 2c1fA1 GLY 53 HA3 -0.18 0.14 0.33 -0.51 4.01 3.78 2c1fA1 ASN 54 H -0.01 0.21 0.17 -0.55 8.53 8.34 2c1fA1 ASN 54 HA 0.30 0.28 1.03 -0.75 4.76 5.61 2c1fA1 ASN 54 HB2 0.31 0.17 -0.35 -0.04 2.88 2.97 2c1fA1 ASN 54 HB3 0.23 -0.15 0.15 -0.04 2.79 2.98 2c1fA1 ASN 54 HD21 0.47 -0.01 -0.07 -0.04 7.03 7.38 2c1fA1 ASN 54 HD22 0.65 -0.02 -0.03 -0.04 7.74 8.29 2c1fA1 PHE 55 H 0.28 0.70 0.43 -0.55 8.34 9.20 2c1fA1 PHE 55 HA 0.05 0.33 1.13 -0.75 4.62 5.37 2c1fA1 PHE 55 HB2 0.03 -0.01 -0.12 -0.04 3.15 3.01 2c1fA1 PHE 55 HB3 -0.22 -0.08 0.05 -0.04 3.06 2.76 2c1fA1 PHE 55 HD2 -0.36 -0.05 -0.23 -0.04 7.28 6.60 2c1fA1 PHE 55 HE2 0.06 -0.06 -0.20 -0.04 7.38 7.13 2c1fA1 PHE 55 HZ 0.24 0.03 -0.11 -0.04 7.32 7.44 2c1fA1 LEU 56 H -0.64 0.70 0.41 -0.55 8.37 8.30 2c1fA1 LEU 56 HA -0.37 0.25 0.71 -0.75 4.35 4.19 2c1fA1 LEU 56 HB2 -0.21 0.02 0.03 -0.04 1.64 1.43 2c1fA1 LEU 56 HB3 -0.06 0.02 -0.10 -0.04 1.64 1.46 2c1fA1 LEU 56 HG 0.10 -0.02 0.03 -0.04 1.64 1.71 2c1fA1 LEU 56 HD13 -0.17 0.00 -0.39 -0.04 0.93 0.34 2c1fA1 LEU 56 HD23 -0.23 -0.00 -0.19 -0.04 0.89 0.42 2c1fA1 ALA 57 H -0.21 0.74 0.37 -0.55 8.40 8.75 2c1fA1 ALA 57 HA -0.16 0.30 0.88 -0.75 4.34 4.61 2c1fA1 ALA 57 HB3 0.18 -0.01 0.08 -0.04 1.41 1.62 2c1fA1 ARG 58 H -0.21 0.67 0.38 -0.55 8.46 8.75 2c1fA1 ARG 58 HA -0.22 0.25 0.93 -0.75 4.34 4.54 2c1fA1 ARG 58 HB2 -0.09 0.00 -0.15 -0.04 1.90 1.62 2c1fA1 ARG 58 HB3 -0.17 -0.04 -0.15 -0.04 1.80 1.40 2c1fA1 ARG 58 HG2 -0.18 -0.02 -0.24 -0.04 1.67 1.20 2c1fA1 ARG 58 HG3 -0.11 -0.03 -0.17 -0.04 1.67 1.32 2c1fA1 ARG 58 HD2 -0.08 -0.02 -0.23 -0.04 3.22 2.84 2c1fA1 ARG 58 HD3 -0.08 -0.01 -0.28 -0.04 3.22 2.81 2c1fA1 ARG 59 H -0.15 0.53 0.37 -0.55 8.46 8.66 2c1fA1 ARG 59 HA -0.06 0.15 0.63 -0.75 4.34 4.30 2c1fA1 ARG 59 HB2 -0.03 -0.00 0.14 -0.04 1.90 1.97 2c1fA1 ARG 59 HB3 0.04 0.11 0.18 -0.04 1.80 2.09 2c1fA1 ARG 59 HG2 -0.19 -0.01 0.13 -0.04 1.67 1.56 2c1fA1 ARG 59 HG3 -1.19 -0.16 -0.29 -0.04 1.67 -0.01 2c1fA1 ARG 59 HD2 0.00 -0.11 -0.13 -0.04 3.22 2.94 2c1fA1 ARG 59 HD3 0.18 0.24 -0.28 -0.04 3.22 3.32 2c1fA1 GLY 60 H 0.13 0.36 0.27 -0.55 8.43 8.64 2c1fA1 GLY 60 HA2 0.21 0.08 0.63 -0.51 4.01 4.42 2c1fA1 GLY 60 HA3 0.15 0.06 0.48 -0.51 4.01 4.18 2c1fA1 LEU 61 H 0.22 0.64 0.37 -0.55 8.37 9.05 2c1fA1 LEU 61 HA -0.02 0.18 0.95 -0.75 4.35 4.70 2c1fA1 LEU 61 HB2 0.21 0.00 0.09 -0.04 1.64 1.90 2c1fA1 LEU 61 HB3 0.21 -0.08 0.19 -0.04 1.64 1.92 2c1fA1 LEU 61 HG -0.62 0.06 -0.16 -0.04 1.64 0.87 2c1fA1 LEU 61 HD13 -0.35 0.00 0.13 -0.04 0.93 0.67 2c1fA1 LEU 61 HD23 -0.08 0.00 -0.07 -0.04 0.89 0.70 2c1fA1 ASP 62 H -0.11 0.22 0.25 -0.55 8.40 8.21 2c1fA1 ASP 62 HA -0.06 0.09 0.81 -0.75 4.63 4.72 2c1fA1 ASP 62 HB2 -0.14 0.00 0.13 -0.04 2.71 2.66 2c1fA1 ASP 62 HB3 -0.14 0.04 0.16 -0.04 2.70 2.72 2c1fA1 PHE 63 H 0.15 0.52 0.26 -0.55 8.34 8.71 2c1fA1 PHE 63 HA -0.02 0.20 0.83 -0.75 4.62 4.87 2c1fA1 PHE 63 HB2 -0.01 0.01 -0.28 -0.04 3.15 2.82 2c1fA1 PHE 63 HB3 0.02 -0.03 0.05 -0.04 3.06 3.06 2c1fA1 PHE 63 HD2 -0.22 0.02 -0.11 -0.04 7.28 6.93 2c1fA1 PHE 63 HE2 -0.21 -0.02 -0.05 -0.04 7.38 7.06 2c1fA1 PHE 63 HZ -0.10 -0.02 -0.13 -0.04 7.32 7.02 2c1fA1 GLY 64 H -0.03 0.13 0.16 -0.55 8.43 8.15 2c1fA1 GLY 64 HA2 -0.02 0.01 0.28 -0.51 4.01 3.78 2c1fA1 GLY 64 HA3 0.03 0.12 0.21 -0.51 4.01 3.86 2c1fA1 SER 65 H 0.14 0.32 -0.15 -0.55 8.46 8.23 2c1fA1 SER 65 HA 0.15 -0.02 -0.16 -0.75 4.49 3.71 2c1fA1 SER 65 HB2 0.09 0.19 -0.07 -0.04 3.95 4.12 2c1fA1 SER 65 HB3 0.10 -0.05 0.03 -0.04 3.93 3.98 2c1fA1 GLN 66 H 0.16 0.12 -0.15 -0.55 8.47 8.06 2c1fA1 GLN 66 HA 0.06 0.21 0.54 -0.75 4.36 4.41 2c1fA1 GLN 66 HB2 0.15 0.00 0.05 -0.04 2.15 2.31 2c1fA1 GLN 66 HB3 0.06 -0.03 -0.07 -0.04 2.02 1.94 2c1fA1 GLN 66 HG2 0.04 -0.01 -0.04 -0.04 2.40 2.35 2c1fA1 GLN 66 HG3 0.07 0.08 -0.21 -0.04 2.39 2.29 2c1fA1 GLN 66 HE21 0.03 -0.05 -0.04 -0.04 6.97 6.87 2c1fA1 GLN 66 HE22 0.03 -0.02 -0.05 -0.04 7.69 7.61 2c1fA1 LYS 67 H 0.15 0.08 0.06 -0.55 8.42 8.16 2c1fA1 LYS 67 HA 0.00 0.19 0.61 -0.75 4.32 4.36 2c1fA1 LYS 67 HB2 -0.09 -0.02 0.06 -0.04 1.87 1.77 2c1fA1 LYS 67 HB3 -0.05 0.12 -0.24 -0.04 1.79 1.58 2c1fA1 LYS 67 HG2 -0.10 -0.08 -0.09 -0.04 1.46 1.15 2c1fA1 LYS 67 HG3 -0.40 0.09 -0.26 -0.04 1.46 0.86 2c1fA1 LYS 67 HD2 -0.23 0.03 -0.10 -0.04 1.69 1.35 2c1fA1 LYS 67 HD3 -0.20 0.01 -0.11 -0.04 1.68 1.33 2c1fA1 LYS 67 HE2 -1.31 -0.04 -0.13 -0.04 2.99 1.47 2c1fA1 LYS 67 HE3 -0.95 -0.03 -0.37 -0.04 2.99 1.61 2c1fA1 LYS 68 H -0.04 0.18 0.05 -0.55 8.42 8.06 2c1fA1 LYS 68 HA -0.08 0.23 0.12 -0.75 4.32 3.84 2c1fA1 LYS 68 HB2 -0.05 0.07 0.08 -0.04 1.87 1.93 2c1fA1 LYS 68 HB3 -0.06 -0.09 0.04 -0.04 1.79 1.63 2c1fA1 LYS 68 HG2 -0.11 -0.24 -0.10 -0.04 1.46 0.97 2c1fA1 LYS 68 HG3 -0.11 0.28 -0.04 -0.04 1.46 1.56 2c1fA1 LYS 68 HD2 -0.04 0.04 0.00 -0.04 1.69 1.66 2c1fA1 LYS 68 HD3 -0.05 -0.04 -0.04 -0.04 1.68 1.52 2c1fA1 LYS 68 HE2 -0.05 -0.06 -0.03 -0.04 2.99 2.81 2c1fA1 LYS 68 HE3 -0.04 0.11 0.05 -0.04 2.99 3.07 2c1fA1 ALA 69 H -0.30 0.60 0.22 -0.55 8.40 8.37 2c1fA1 ALA 69 HA 0.05 0.04 0.40 -0.75 4.34 4.07 2c1fA1 ALA 69 HB3 -0.88 -0.00 0.02 -0.04 1.41 0.51 2c1fA1 THR 70 H -0.14 0.08 -0.36 -0.55 8.28 7.32 2c1fA1 THR 70 HA 0.08 0.17 0.57 -0.75 4.39 4.45 2c1fA1 THR 70 HB -0.02 0.05 0.01 -0.04 4.32 4.32 2c1fA1 THR 70 HG23 -0.04 -0.01 -0.19 -0.04 1.22 0.94 2c1fA1 ASP 71 H -0.03 0.39 -0.37 -0.55 8.40 7.85 2c1fA1 ASP 71 HA -0.05 0.11 0.54 -0.75 4.63 4.48 2c1fA1 ASP 71 HB2 -0.20 0.14 -0.06 -0.04 2.71 2.54 2c1fA1 ASP 71 HB3 -0.17 -0.03 -0.02 -0.04 2.70 2.44 2c1fA1 TYR 72 H 0.20 0.22 -0.40 -0.55 8.29 7.76 2c1fA1 TYR 72 HA 0.06 0.02 0.58 -0.75 4.56 4.47 2c1fA1 TYR 72 HB2 0.03 0.09 0.02 -0.04 3.06 3.17 2c1fA1 TYR 72 HB3 0.09 -0.05 -0.08 -0.04 2.98 2.89 2c1fA1 TYR 72 HD2 0.09 0.08 0.00 -0.04 7.15 7.28 2c1fA1 TYR 72 HE2 0.14 0.02 -0.05 -0.04 6.85 6.92 2c1fA1 ASP 73 H 0.13 0.12 0.14 -0.55 8.40 8.24 2c1fA1 ASP 73 HA 0.08 0.11 0.24 -0.75 4.63 4.30 2c1fA1 ASP 73 HB2 0.13 0.14 0.13 -0.04 2.71 3.06 2c1fA1 ASP 73 HB3 0.10 -0.04 0.04 -0.04 2.70 2.75 2c1fA1 TYR 74 H 0.23 0.17 -0.14 -0.55 8.29 8.01 2c1fA1 TYR 74 HA 0.01 0.09 0.72 -0.75 4.56 4.62 2c1fA1 TYR 74 HB2 0.06 0.10 -0.30 -0.04 3.06 2.89 2c1fA1 TYR 74 HB3 0.11 -0.07 0.01 -0.04 2.98 2.99 2c1fA1 TYR 74 HD2 0.09 0.02 -0.21 -0.04 7.15 7.01 2c1fA1 TYR 74 HE2 0.13 -0.02 -0.11 -0.04 6.85 6.82 2c1fA1 ILE 75 H -0.51 0.11 0.13 -0.55 8.25 7.44 2c1fA1 ILE 75 HA -0.10 0.35 1.01 -0.75 4.18 4.69 2c1fA1 ILE 75 HB -0.39 -0.20 0.09 -0.04 1.89 1.35 2c1fA1 ILE 75 HG12 -0.08 0.06 -0.01 -0.04 1.49 1.42 2c1fA1 ILE 75 HG13 -0.03 -0.06 -0.42 -0.04 1.21 0.65 2c1fA1 ILE 75 HG23 -0.17 0.02 -0.10 -0.04 0.93 0.63 2c1fA1 ILE 75 HD13 -0.30 0.01 -0.07 -0.04 0.88 0.49 2c1fA1 GLY 76 H -0.61 0.74 0.32 -0.55 8.43 8.34 2c1fA1 GLY 76 HA2 -0.39 0.18 1.13 -0.51 4.01 4.43 2c1fA1 GLY 76 HA3 -0.56 0.02 0.32 -0.51 4.01 3.27 2c1fA1 LEU 77 H -0.28 0.59 0.40 -0.55 8.37 8.53 2c1fA1 LEU 77 HA 0.02 0.38 0.91 -0.75 4.35 4.91 2c1fA1 LEU 77 HB2 -0.08 -0.04 -0.02 -0.04 1.64 1.46 2c1fA1 LEU 77 HB3 -0.08 -0.08 0.16 -0.04 1.64 1.60 2c1fA1 LEU 77 HG 0.06 0.15 0.02 -0.04 1.64 1.83 2c1fA1 LEU 77 HD13 0.01 -0.02 -0.13 -0.04 0.93 0.75 2c1fA1 LEU 77 HD23 0.06 -0.01 -0.34 -0.04 0.89 0.56 2c1fA1 ASP 78 H 0.18 0.59 0.32 -0.55 8.40 8.94 2c1fA1 ASP 78 HA 0.20 0.31 1.10 -0.75 4.63 5.49 2c1fA1 ASP 78 HB2 0.19 -0.05 0.09 -0.04 2.71 2.89 2c1fA1 ASP 78 HB3 0.14 0.04 -0.03 -0.04 2.70 2.81 2c1fA1 TYR 79 H 0.03 0.53 0.32 -0.55 8.29 8.63 2c1fA1 TYR 79 HA 0.03 0.29 0.73 -0.75 4.56 4.86 2c1fA1 TYR 79 HB2 0.02 0.09 0.08 -0.04 3.06 3.21 2c1fA1 TYR 79 HB3 0.04 -0.05 -0.29 -0.04 2.98 2.64 2c1fA1 TYR 79 HD2 0.03 0.04 -0.20 -0.04 7.15 6.97 2c1fA1 TYR 79 HE2 0.05 0.01 -0.37 -0.04 6.85 6.50 2c1fA1 ALA 80 H 0.07 0.62 0.38 -0.55 8.40 8.93 2c1fA1 ALA 80 HA -0.17 0.14 0.70 -0.75 4.34 4.26 2c1fA1 ALA 80 HB3 -0.04 -0.00 0.10 -0.04 1.41 1.43 2c1fA1 ALA 81 H 0.03 0.60 0.37 -0.55 8.40 8.86 2c1fA1 ALA 81 HA 0.03 0.21 1.02 -0.75 4.34 4.85 2c1fA1 ALA 81 HB3 0.12 0.00 -0.13 -0.04 1.41 1.36 2c1fA1 THR 82 H 0.05 0.50 0.34 -0.55 8.28 8.62 2c1fA1 THR 82 HA 0.07 0.14 0.76 -0.75 4.39 4.61 2c1fA1 THR 82 HB 0.04 -0.05 0.22 -0.04 4.32 4.49 2c1fA1 THR 82 HG23 0.02 0.01 -0.10 -0.04 1.22 1.10 2c1fA1 TYR 83 H 0.13 0.29 0.07 -0.55 8.29 8.24 2c1fA1 TYR 83 HA 0.11 0.35 1.00 -0.75 4.56 5.27 2c1fA1 TYR 83 HB2 0.14 0.00 -0.14 -0.04 3.06 3.02 2c1fA1 TYR 83 HB3 0.11 -0.01 -0.05 -0.04 2.98 2.98 2c1fA1 TYR 83 HD2 0.23 0.08 -0.08 -0.04 7.15 7.33 2c1fA1 TYR 83 HE2 0.34 -0.03 -0.33 -0.04 6.85 6.79 2c1fA1 LYS 84 H 0.03 0.63 0.31 -0.55 8.42 8.83 2c1fA1 LYS 84 HA -0.26 0.13 0.79 -0.75 4.32 4.23 2c1fA1 LYS 84 HB2 -0.07 -0.02 -0.29 -0.04 1.87 1.44 2c1fA1 LYS 84 HB3 -0.11 -0.07 0.01 -0.04 1.79 1.58 2c1fA1 LYS 84 HG2 -0.12 0.04 -0.23 -0.04 1.46 1.12 2c1fA1 LYS 84 HG3 -0.11 0.05 0.03 -0.04 1.46 1.39 2c1fA1 LYS 84 HD2 -0.07 -0.04 -0.09 -0.04 1.69 1.44 2c1fA1 LYS 84 HD3 -0.07 0.03 -0.07 -0.04 1.68 1.53 2c1fA1 LYS 84 HE2 -0.06 0.04 -0.03 -0.04 2.99 2.90 2c1fA1 LYS 84 HE3 -0.04 -0.04 -0.08 -0.04 2.99 2.78 2c1fA1 GLN 85 H -0.19 0.22 0.14 -0.55 8.47 8.09 2c1fA1 GLN 85 HA -0.12 0.16 1.05 -0.75 4.36 4.70 2c1fA1 GLN 85 HB2 0.11 -0.03 0.00 -0.04 2.15 2.19 2c1fA1 GLN 85 HB3 0.01 -0.01 0.11 -0.04 2.02 2.09 2c1fA1 GLN 85 HG2 0.06 -0.02 -0.17 -0.04 2.40 2.23 2c1fA1 GLN 85 HG3 0.15 0.10 0.10 -0.04 2.39 2.70 2c1fA1 GLN 85 HE21 0.22 0.10 -0.26 -0.04 6.97 6.99 2c1fA1 GLN 85 HE22 0.13 -0.03 -0.21 -0.04 7.69 7.54 2c1fA1 THR 86 H -0.20 0.54 0.25 -0.55 8.28 8.31 2c1fA1 THR 86 HA -0.09 0.21 0.81 -0.75 4.39 4.56 2c1fA1 THR 86 HB -0.11 0.01 0.03 -0.04 4.32 4.21 2c1fA1 THR 86 HG23 -0.14 -0.00 -0.18 -0.04 1.22 0.85 2c1fA1 ALA 87 H -0.07 0.32 0.23 -0.55 8.40 8.33 2c1fA1 ALA 87 HA -0.02 0.19 0.50 -0.75 4.34 4.25 2c1fA1 ALA 87 HB3 -0.05 0.01 -0.03 -0.04 1.41 1.30 2c1fA1 SER 88 H 0.02 0.28 0.05 -0.55 8.46 8.25 2c1fA1 SER 88 HA 0.08 0.22 0.80 -0.75 4.49 4.83 2c1fA1 SER 88 HB2 0.10 0.04 -0.25 -0.04 3.95 3.79 2c1fA1 SER 88 HB3 0.07 -0.00 0.09 -0.04 3.93 4.05 2c1fA1 ALA 89 H 0.02 0.67 0.13 -0.55 8.40 8.67 2c1fA1 ALA 89 HA 0.01 0.11 0.81 -0.75 4.34 4.51 2c1fA1 ALA 89 HB3 -0.04 0.01 -0.03 -0.04 1.41 1.31 2c1fA1 SER 90 H 0.04 0.23 -0.10 -0.55 8.46 8.08 2c1fA1 SER 90 HA 0.07 0.02 0.26 -0.75 4.49 4.09 2c1fA1 SER 90 HB2 0.04 0.11 0.15 -0.04 3.95 4.21 2c1fA1 SER 90 HB3 0.05 -0.00 0.20 -0.04 3.93 4.14 2c1fA1 GLY 91 H 0.11 -0.05 -0.23 -0.55 8.43 7.72 2c1fA1 GLY 91 HA2 0.28 0.18 0.71 -0.51 4.01 4.67 2c1fA1 GLY 91 HA3 0.15 0.18 0.19 -0.51 4.01 4.01 2c1fA1 ASN 92 H 0.36 0.67 0.32 -0.55 8.53 9.33 2c1fA1 ASN 92 HA 0.36 0.13 0.63 -0.75 4.76 5.13 2c1fA1 ASN 92 HB2 0.50 0.17 0.33 -0.04 2.88 3.84 2c1fA1 ASN 92 HB3 0.43 0.07 -0.16 -0.04 2.79 3.10 2c1fA1 ASN 92 HD21 -0.07 -0.02 -0.12 -0.04 7.03 6.77 2c1fA1 ASN 92 HD22 0.16 0.06 -0.29 -0.04 7.74 7.63 2c1fA1 SER 93 H 0.45 0.49 0.45 -0.55 8.46 9.30 2c1fA1 SER 93 HA 0.34 0.18 0.52 -0.75 4.49 4.78 2c1fA1 SER 93 HB2 0.52 0.11 0.18 -0.04 3.95 4.71 2c1fA1 SER 93 HB3 0.60 -0.01 0.09 -0.04 3.93 4.56 2c1fA1 ARG 94 H 0.22 0.48 0.37 -0.55 8.46 8.98 2c1fA1 ARG 94 HA 0.37 0.12 0.78 -0.75 4.34 4.87 2c1fA1 ARG 94 HB2 0.22 0.09 0.17 -0.04 1.90 2.34 2c1fA1 ARG 94 HB3 0.25 0.06 -0.07 -0.04 1.80 2.00 2c1fA1 ARG 94 HG2 0.15 -0.06 -0.01 -0.04 1.67 1.71 2c1fA1 ARG 94 HG3 0.12 0.01 -0.31 -0.04 1.67 1.44 2c1fA1 ARG 94 HD2 0.18 -0.02 -0.16 -0.04 3.22 3.18 2c1fA1 ARG 94 HD3 0.12 0.02 -0.11 -0.04 3.22 3.21 2c1fA1 LEU 95 H 0.05 0.68 0.34 -0.55 8.37 8.89 2c1fA1 LEU 95 HA -0.14 0.34 1.01 -0.75 4.35 4.81 2c1fA1 LEU 95 HB2 -0.84 -0.03 -0.00 -0.04 1.64 0.72 2c1fA1 LEU 95 HB3 -0.18 -0.05 0.18 -0.04 1.64 1.55 2c1fA1 LEU 95 HG -0.14 -0.01 -0.15 -0.04 1.64 1.30 2c1fA1 LEU 95 HD13 -0.10 0.03 -0.07 -0.04 0.93 0.75 2c1fA1 LEU 95 HD23 0.04 0.00 -0.08 -0.04 0.89 0.82 2c1fA1 CYS 96 H -0.02 0.64 0.37 -0.55 8.50 8.94 2c1fA1 CYS 96 HA 0.01 0.09 1.01 -0.75 4.58 4.93 2c1fA1 CYS 96 HB2 0.16 0.05 -0.20 -0.04 2.97 2.94 2c1fA1 CYS 96 HB3 0.16 -0.05 -0.28 -0.04 2.97 2.76 2c1fA1 VAL 97 H -0.01 0.52 0.39 -0.55 8.24 8.59 2c1fA1 VAL 97 HA -0.00 0.34 1.05 -0.75 4.13 4.76 2c1fA1 VAL 97 HB 0.00 -0.10 0.13 -0.04 2.12 2.12 2c1fA1 VAL 97 HG13 0.06 0.00 -0.03 -0.04 0.97 0.96 2c1fA1 VAL 97 HG23 -0.12 0.01 0.05 -0.04 0.95 0.84 2c1fA1 TYR 98 H 0.02 0.54 0.38 -0.55 8.29 8.68 2c1fA1 TYR 98 HA -0.63 0.37 0.94 -0.75 4.56 4.48 2c1fA1 TYR 98 HB2 -0.26 0.03 -0.35 -0.04 3.06 2.44 2c1fA1 TYR 98 HB3 -0.20 -0.06 -0.17 -0.04 2.98 2.52 2c1fA1 TYR 98 HD2 -0.57 -0.02 -0.24 -0.04 7.15 6.28 2c1fA1 TYR 98 HE2 -0.33 -0.02 -0.17 -0.04 6.85 6.29 2c1fA1 GLY 99 H -2.06 0.55 0.30 -0.55 8.43 6.68 2c1fA1 GLY 99 HA2 -0.46 0.00 0.17 -0.51 4.01 3.22 2c1fA1 GLY 99 HA3 -0.56 0.28 0.59 -0.51 4.01 3.82 2c1fA1 TRP 100 H 0.18 0.08 0.30 -0.55 7.97 7.98 2c1fA1 TRP 100 HA -0.50 0.30 1.05 -0.75 4.62 4.72 2c1fA1 TRP 100 HB2 -0.32 -0.12 0.05 -0.04 3.23 2.79 2c1fA1 TRP 100 HB3 -0.34 0.08 -0.01 -0.04 3.23 2.91 2c1fA1 TRP 100 HD1 -0.34 -0.10 -0.27 -0.04 7.22 6.46 2c1fA1 TRP 100 HE1 -0.17 0.04 -0.15 -0.04 10.20 9.89 2c1fA1 TRP 100 HE3 -0.44 0.08 -0.19 -0.04 7.59 7.00 2c1fA1 TRP 100 HZ2 -0.29 0.09 -0.09 -0.04 7.44 7.11 2c1fA1 TRP 100 HZ3 -1.04 0.02 -0.20 -0.04 7.13 5.87 2c1fA1 TRP 100 HH2 -1.01 0.18 -0.06 -0.04 7.19 6.26 2c1fA1 PHE 101 H -0.17 0.55 0.24 -0.55 8.34 8.42 2c1fA1 PHE 101 HA 0.04 0.27 0.74 -0.75 4.62 4.91 2c1fA1 PHE 101 HB2 -0.08 0.03 0.11 -0.04 3.15 3.17 2c1fA1 PHE 101 HB3 -0.04 -0.09 -0.18 -0.04 3.06 2.70 2c1fA1 PHE 101 HD2 -0.13 0.10 -0.10 -0.04 7.28 7.11 2c1fA1 PHE 101 HE2 -0.49 0.04 -0.14 -0.04 7.38 6.75 2c1fA1 PHE 101 HZ -0.78 0.00 -0.15 -0.04 7.32 6.34 2c1fA1 GLN 102 H 0.19 0.70 0.14 -0.55 8.47 8.95 2c1fA1 GLN 102 HA 0.01 0.01 0.59 -0.75 4.36 4.21 2c1fA1 GLN 102 HB2 0.04 -0.02 0.03 -0.04 2.15 2.16 2c1fA1 GLN 102 HB3 0.09 0.07 0.10 -0.04 2.02 2.23 2c1fA1 GLN 102 HG2 0.01 0.12 -0.02 -0.04 2.40 2.48 2c1fA1 GLN 102 HG3 0.00 -0.08 -0.11 -0.04 2.39 2.16 2c1fA1 GLN 102 HE21 -0.27 -0.01 -0.09 -0.04 6.97 6.57 2c1fA1 GLN 102 HE22 -0.14 0.05 -0.05 -0.04 7.69 7.51 2c1fA1 ASN 103 H -0.00 0.10 0.16 -0.55 8.53 8.24 2c1fA1 ASN 103 HA 0.03 0.18 0.77 -0.75 4.76 4.98 2c1fA1 ASN 103 HB2 0.03 0.22 -0.01 -0.04 2.88 3.08 2c1fA1 ASN 103 HB3 0.04 0.17 -0.49 -0.04 2.79 2.47 2c1fA1 ASN 103 HD21 0.01 -0.07 -0.01 -0.04 7.03 6.92 2c1fA1 ASN 103 HD22 0.02 0.44 0.08 -0.04 7.74 8.25 2c1fA1 ARG 104 H -0.01 -0.01 -0.08 -0.55 8.46 7.81 2c1fA1 ARG 104 HA -0.02 0.02 0.47 -0.75 4.34 4.05 2c1fA1 ARG 104 HB2 -0.04 -0.03 0.10 -0.04 1.90 1.88 2c1fA1 ARG 104 HB3 -0.02 0.03 0.09 -0.04 1.80 1.86 2c1fA1 ARG 104 HG2 -0.01 0.06 -0.24 -0.04 1.67 1.43 2c1fA1 ARG 104 HG3 -0.02 -0.02 0.00 -0.04 1.67 1.59 2c1fA1 ARG 104 HD2 -0.03 0.01 -0.02 -0.04 3.22 3.14 2c1fA1 ARG 104 HD3 -0.02 0.03 -0.03 -0.04 3.22 3.15 2c1fA1 GLY 105 H -0.01 0.12 0.20 -0.55 8.43 8.19 2c1fA1 GLY 105 HA2 -0.00 -0.02 0.31 -0.51 4.01 3.79 2c1fA1 GLY 105 HA3 -0.00 0.14 0.55 -0.51 4.01 4.19 2c1fA1 LEU 106 H 0.00 0.56 -0.11 -0.55 8.37 8.27 2c1fA1 LEU 106 HA 0.01 0.12 0.77 -0.75 4.35 4.49 2c1fA1 LEU 106 HB2 0.02 0.05 0.08 -0.04 1.64 1.75 2c1fA1 LEU 106 HB3 0.01 0.01 -0.11 -0.04 1.64 1.51 2c1fA1 LEU 106 HG 0.01 0.06 -0.50 -0.04 1.64 1.17 2c1fA1 LEU 106 HD13 0.01 -0.01 -0.03 -0.04 0.93 0.86 2c1fA1 LEU 106 HD23 0.00 0.03 -0.29 -0.04 0.89 0.60 2c1fA1 ASN 107 H 0.01 0.20 0.13 -0.55 8.53 8.32 2c1fA1 ASN 107 HA 0.01 0.05 0.50 -0.75 4.76 4.56 2c1fA1 ASN 107 HB2 0.01 0.03 0.12 -0.04 2.88 3.00 2c1fA1 ASN 107 HB3 0.01 0.03 0.02 -0.04 2.79 2.81 2c1fA1 ASN 107 HD21 0.00 -0.00 -0.02 -0.04 7.03 6.97 2c1fA1 ASN 107 HD22 0.00 0.02 -0.01 -0.04 7.74 7.71 2c1fA1 GLY 108 H 0.02 0.14 0.17 -0.55 8.43 8.21 2c1fA1 GLY 108 HA2 0.02 -0.01 0.29 -0.51 4.01 3.81 2c1fA1 GLY 108 HA3 0.02 0.11 0.46 -0.51 4.01 4.09 2c1fA1 VAL 109 H 0.03 0.26 -0.30 -0.55 8.24 7.68 2c1fA1 VAL 109 HA 0.06 0.18 0.73 -0.75 4.13 4.35 2c1fA1 VAL 109 HB 0.03 0.02 -0.13 -0.04 2.12 2.01 2c1fA1 VAL 109 HG13 0.05 0.01 -0.42 -0.04 0.97 0.58 2c1fA1 VAL 109 HG23 0.03 0.03 -0.35 -0.04 0.95 0.62 2c1fA1 PRO 110 HA 0.05 0.08 0.57 -0.51 4.44 4.63 2c1fA1 PRO 110 HB2 0.03 0.09 -0.06 -0.04 2.28 2.30 2c1fA1 PRO 110 HB3 0.05 0.03 0.03 -0.04 2.02 2.09 2c1fA1 PRO 110 HG2 0.12 0.08 -0.09 -0.04 2.03 2.10 2c1fA1 PRO 110 HG3 0.13 0.02 0.02 -0.04 2.03 2.16 2c1fA1 PRO 110 HD2 0.12 -0.00 0.04 -0.04 3.68 3.80 2c1fA1 PRO 110 HD3 0.09 0.22 0.14 -0.04 3.65 4.07 2c1fA1 LEU 111 H 0.06 0.13 0.19 -0.55 8.37 8.21 2c1fA1 LEU 111 HA 0.06 0.16 0.77 -0.75 4.35 4.59 2c1fA1 LEU 111 HB2 0.02 -0.01 0.13 -0.04 1.64 1.73 2c1fA1 LEU 111 HB3 0.10 0.00 0.16 -0.04 1.64 1.87 2c1fA1 LEU 111 HG 0.17 0.06 -0.18 -0.04 1.64 1.66 2c1fA1 LEU 111 HD13 -0.08 0.03 0.08 -0.04 0.93 0.93 2c1fA1 LEU 111 HD23 -0.19 -0.02 -0.08 -0.04 0.89 0.57 2c1fA1 VAL 112 H 0.03 0.49 0.28 -0.55 8.24 8.49 2c1fA1 VAL 112 HA -0.28 0.44 1.05 -0.75 4.13 4.59 2c1fA1 VAL 112 HB -0.26 -0.12 0.06 -0.04 2.12 1.76 2c1fA1 VAL 112 HG13 -1.09 -0.02 -0.36 -0.04 0.97 -0.54 2c1fA1 VAL 112 HG23 -0.58 0.04 -0.34 -0.04 0.95 0.03 2c1fA1 GLU 113 H -0.54 0.71 0.36 -0.55 8.60 8.59 2c1fA1 GLU 113 HA -1.82 0.17 0.98 -0.75 4.29 2.86 2c1fA1 GLU 113 HB2 -2.31 -0.05 0.03 -0.04 2.09 -0.29 2c1fA1 GLU 113 HB3 -0.63 0.02 0.16 -0.04 1.99 1.49 2c1fA1 GLU 113 HG2 -1.25 0.06 -0.15 -0.04 2.34 0.96 2c1fA1 GLU 113 HG3 -2.16 -0.02 0.01 -0.04 2.34 0.13 2c1fA1 TYR 114 H -1.33 0.58 0.24 -0.55 8.29 7.22 2c1fA1 TYR 114 HA -0.75 0.30 1.05 -0.75 4.56 4.40 2c1fA1 TYR 114 HB2 -0.40 0.05 -0.07 -0.04 3.06 2.60 2c1fA1 TYR 114 HB3 -0.88 -0.07 -0.20 -0.04 2.98 1.79 2c1fA1 TYR 114 HD2 -0.50 0.00 -0.48 -0.04 7.15 6.14 2c1fA1 TYR 114 HE2 -0.07 -0.01 -0.26 -0.04 6.85 6.48 2c1fA1 TYR 115 H -0.16 0.65 0.34 -0.55 8.29 8.56 2c1fA1 TYR 115 HA -0.07 0.33 0.95 -0.75 4.56 5.02 2c1fA1 TYR 115 HB2 -0.24 -0.02 0.09 -0.04 3.06 2.84 2c1fA1 TYR 115 HB3 0.02 -0.02 -0.07 -0.04 2.98 2.87 2c1fA1 TYR 115 HD2 -0.54 0.05 -0.16 -0.04 7.15 6.45 2c1fA1 TYR 115 HE2 -0.27 0.00 -0.19 -0.04 6.85 6.36 2c1fA1 ILE 116 H 0.16 0.66 0.22 -0.55 8.25 8.74 2c1fA1 ILE 116 HA 0.21 0.26 0.97 -0.75 4.18 4.86 2c1fA1 ILE 116 HB -0.07 -0.12 0.23 -0.04 1.89 1.89 2c1fA1 ILE 116 HG12 -0.25 0.04 -0.06 -0.04 1.49 1.17 2c1fA1 ILE 116 HG13 0.33 -0.04 -0.42 -0.04 1.21 1.04 2c1fA1 ILE 116 HG23 -0.45 -0.00 -0.09 -0.04 0.93 0.34 2c1fA1 ILE 116 HD13 -0.46 -0.02 -0.10 -0.04 0.88 0.27 2c1fA1 ILE 117 H 0.27 0.77 0.30 -0.55 8.25 9.04 2c1fA1 ILE 117 HA 0.18 0.08 0.70 -0.75 4.18 4.39 2c1fA1 ILE 117 HB 0.22 -0.03 0.19 -0.04 1.89 2.23 2c1fA1 ILE 117 HG12 0.23 -0.02 -0.15 -0.04 1.49 1.51 2c1fA1 ILE 117 HG13 0.27 0.02 -0.14 -0.04 1.21 1.32 2c1fA1 ILE 117 HG23 0.25 -0.01 -0.09 -0.04 0.93 1.04 2c1fA1 ILE 117 HD13 0.08 0.01 -0.07 -0.04 0.88 0.86 2c1fA1 GLU 118 H 0.13 0.52 0.56 -0.55 8.60 9.26 2c1fA1 GLU 118 HA 0.19 0.07 0.68 -0.75 4.29 4.47 2c1fA1 GLU 118 HB2 0.05 0.05 0.11 -0.04 2.09 2.26 2c1fA1 GLU 118 HB3 0.23 0.06 0.02 -0.04 1.99 2.26 2c1fA1 GLU 118 HG2 0.06 0.03 -0.07 -0.04 2.34 2.31 2c1fA1 GLU 118 HG3 -0.14 -0.04 -0.10 -0.04 2.34 2.02 2c1fA1 ASP 119 H 0.18 0.38 0.37 -0.55 8.40 8.79 2c1fA1 ASP 119 HA 0.09 0.10 0.59 -0.75 4.63 4.66 2c1fA1 ASP 119 HB2 0.19 0.32 -0.12 -0.04 2.71 3.07 2c1fA1 ASP 119 HB3 0.29 -0.10 0.01 -0.04 2.70 2.85 2c1fA1 TRP 120 H -0.17 0.35 0.23 -0.55 7.97 7.83 2c1fA1 TRP 120 HA 0.30 0.11 0.71 -0.75 4.62 4.99 2c1fA1 TRP 120 HB2 0.13 0.23 0.12 -0.04 3.23 3.67 2c1fA1 TRP 120 HB3 0.11 0.00 0.03 -0.04 3.23 3.33 2c1fA1 TRP 120 HD1 0.06 -0.02 -0.31 -0.04 7.22 6.91 2c1fA1 TRP 120 HE1 0.01 0.11 -0.12 -0.04 10.20 10.16 2c1fA1 TRP 120 HE3 0.11 -0.02 -0.73 -0.04 7.59 6.91 2c1fA1 TRP 120 HZ2 -0.01 0.04 -0.09 -0.04 7.44 7.34 2c1fA1 TRP 120 HZ3 0.07 -0.01 -0.43 -0.04 7.13 6.72 2c1fA1 TRP 120 HH2 0.01 0.02 -0.12 -0.04 7.19 7.06 2c1fA1 VAL 121 H 0.56 0.70 0.36 -0.55 8.24 9.31 2c1fA1 VAL 121 HA 0.08 0.14 0.85 -0.75 4.13 4.44 2c1fA1 VAL 121 HB 0.25 -0.06 0.10 -0.04 2.12 2.37 2c1fA1 VAL 121 HG13 0.08 0.02 -0.02 -0.04 0.97 1.01 2c1fA1 VAL 121 HG23 -0.03 -0.01 -0.22 -0.04 0.95 0.65 2c1fA1 ASP 122 H 0.34 0.17 0.06 -0.55 8.40 8.43 2c1fA1 ASP 122 HA 0.36 -0.00 0.40 -0.75 4.63 4.63 2c1fA1 ASP 122 HB2 0.33 0.20 0.12 -0.04 2.71 3.33 2c1fA1 ASP 122 HB3 0.28 0.05 0.06 -0.04 2.70 3.05 2c1fA1 TRP 123 H 0.59 0.53 -0.13 -0.55 7.97 8.42 2c1fA1 TRP 123 HA -0.17 0.08 0.59 -0.75 4.62 4.37 2c1fA1 TRP 123 HB2 0.05 0.09 -0.26 -0.04 3.23 3.07 2c1fA1 TRP 123 HB3 0.07 -0.03 -0.11 -0.04 3.23 3.12 2c1fA1 TRP 123 HD1 -0.07 0.02 0.00 -0.04 7.22 7.13 2c1fA1 TRP 123 HE1 -0.13 -0.03 -0.06 -0.04 10.20 9.94 2c1fA1 TRP 123 HE3 -0.05 -0.02 -0.38 -0.04 7.59 7.10 2c1fA1 TRP 123 HZ2 -0.18 -0.01 -0.09 -0.04 7.44 7.12 2c1fA1 TRP 123 HZ3 -0.15 -0.02 -0.19 -0.04 7.13 6.72 2c1fA1 TRP 123 HH2 -0.20 -0.01 -0.12 -0.04 7.19 6.82 2c1fA1 VAL 124 H -1.50 0.32 0.08 -0.55 8.24 6.59 2c1fA1 VAL 124 HA -0.80 0.13 0.53 -0.75 4.13 3.24 2c1fA1 VAL 124 HB -2.07 -0.05 -0.21 -0.04 2.12 -0.25 2c1fA1 VAL 124 HG13 -1.25 0.03 -0.18 -0.04 0.97 -0.48 2c1fA1 VAL 124 HG23 -0.49 0.03 -0.03 -0.04 0.95 0.42 2c1fA1 PRO 125 HA -0.95 0.05 0.50 -0.51 4.44 3.53 2c1fA1 PRO 125 HB2 -0.95 0.01 -0.13 -0.04 2.28 1.17 2c1fA1 PRO 125 HB3 -0.59 0.04 -0.03 -0.04 2.02 1.40 2c1fA1 PRO 125 HG2 -0.26 0.03 -0.06 -0.04 2.03 1.70 2c1fA1 PRO 125 HG3 -0.21 0.05 -0.05 -0.04 2.03 1.79 2c1fA1 PRO 125 HD2 -0.45 0.09 0.10 -0.04 3.68 3.37 2c1fA1 PRO 125 HD3 -0.59 0.13 0.01 -0.04 3.65 3.15 2c1fA1 ASP 126 H -0.50 0.26 0.16 -0.55 8.40 7.77 2c1fA1 ASP 126 HA -1.04 0.10 0.50 -0.75 4.63 3.43 2c1fA1 ASP 126 HB2 -0.52 0.13 -0.34 -0.04 2.71 1.94 2c1fA1 ASP 126 HB3 -0.40 -0.04 -0.08 -0.04 2.70 2.14 2c1fA1 ALA 127 H -1.25 0.40 0.10 -0.55 8.40 7.10 2c1fA1 ALA 127 HA -0.33 0.05 0.32 -0.75 4.34 3.62 2c1fA1 ALA 127 HB3 -0.33 0.04 -0.01 -0.04 1.41 1.06 2c1fA1 GLN 128 H -0.15 0.11 0.13 -0.55 8.47 8.01 2c1fA1 GLN 128 HA -0.07 -0.00 0.51 -0.75 4.36 4.04 2c1fA1 GLN 128 HB2 -0.05 -0.04 0.20 -0.04 2.15 2.21 2c1fA1 GLN 128 HB3 -0.01 0.03 0.14 -0.04 2.02 2.13 2c1fA1 GLN 128 HG2 0.01 0.08 0.03 -0.04 2.40 2.48 2c1fA1 GLN 128 HG3 -0.02 -0.02 0.09 -0.04 2.39 2.40 2c1fA1 GLN 128 HE21 0.01 -0.01 0.02 -0.04 6.97 6.94 2c1fA1 GLN 128 HE22 0.02 0.04 -0.00 -0.04 7.69 7.70 2c1fA1 GLY 129 H 0.01 0.10 0.26 -0.55 8.43 8.25 2c1fA1 GLY 129 HA2 0.20 0.15 0.87 -0.51 4.01 4.73 2c1fA1 GLY 129 HA3 0.23 0.10 0.35 -0.51 4.01 4.17 2c1fA1 LYS 130 H 0.22 0.49 0.38 -0.55 8.42 8.96 2c1fA1 LYS 130 HA 0.08 0.10 0.86 -0.75 4.32 4.61 2c1fA1 LYS 130 HB2 0.11 0.01 -0.08 -0.04 1.87 1.87 2c1fA1 LYS 130 HB3 0.09 -0.03 0.03 -0.04 1.79 1.85 2c1fA1 LYS 130 HG2 0.04 0.09 -0.02 -0.04 1.46 1.52 2c1fA1 LYS 130 HG3 0.05 -0.01 0.10 -0.04 1.46 1.55 2c1fA1 LYS 130 HD2 -0.00 0.00 -0.04 -0.04 1.69 1.61 2c1fA1 LYS 130 HD3 0.01 -0.00 -0.01 -0.04 1.68 1.64 2c1fA1 LYS 130 HE2 0.05 0.01 -0.04 -0.04 2.99 2.97 2c1fA1 LYS 130 HE3 0.07 -0.00 -0.06 -0.04 2.99 2.96 2c1fA1 MET 131 H 0.07 0.14 0.21 -0.55 8.47 8.35 2c1fA1 MET 131 HA 0.12 0.25 1.01 -0.75 4.52 5.15 2c1fA1 MET 131 HB2 0.05 -0.02 0.15 -0.04 2.15 2.29 2c1fA1 MET 131 HB3 0.07 0.01 0.02 -0.04 2.03 2.09 2c1fA1 MET 131 HG2 0.07 -0.03 -0.01 -0.04 2.63 2.61 2c1fA1 MET 131 HG3 0.05 0.00 0.00 -0.04 2.56 2.58 2c1fA1 MET 131 HE3 0.06 0.01 -0.07 -0.04 2.10 2.06 2c1fA1 VAL 132 H 0.13 0.74 0.45 -0.55 8.24 9.01 2c1fA1 VAL 132 HA 0.03 0.16 0.78 -0.75 4.13 4.35 2c1fA1 VAL 132 HB -0.04 -0.02 0.04 -0.04 2.12 2.07 2c1fA1 VAL 132 HG13 0.00 0.01 -0.23 -0.04 0.97 0.72 2c1fA1 VAL 132 HG23 0.03 0.01 -0.12 -0.04 0.95 0.83 2c1fA1 THR 133 H 0.00 0.20 0.13 -0.55 8.28 8.06 2c1fA1 THR 133 HA 0.08 0.38 0.90 -0.75 4.39 5.00 2c1fA1 THR 133 HB 0.01 -0.01 0.12 -0.04 4.32 4.39 2c1fA1 THR 133 HG23 0.03 -0.02 -0.26 -0.04 1.22 0.93 2c1fA1 ILE 134 H 0.14 0.75 0.24 -0.55 8.25 8.82 2c1fA1 ILE 134 HA -0.10 0.12 0.79 -0.75 4.18 4.23 2c1fA1 ILE 134 HB -0.42 0.04 -0.02 -0.04 1.89 1.45 2c1fA1 ILE 134 HG12 -0.37 0.05 -0.14 -0.04 1.49 0.99 2c1fA1 ILE 134 HG13 -0.21 -0.07 -0.72 -0.04 1.21 0.16 2c1fA1 ILE 134 HG23 -0.52 -0.02 -0.08 -0.04 0.93 0.27 2c1fA1 ILE 134 HD13 -0.88 -0.01 -0.18 -0.04 0.88 -0.22 2c1fA1 ASP 135 H -0.01 0.17 0.13 -0.55 8.40 8.14 2c1fA1 ASP 135 HA 0.08 0.03 0.34 -0.75 4.63 4.33 2c1fA1 ASP 135 HB2 0.17 0.17 0.03 -0.04 2.71 3.03 2c1fA1 ASP 135 HB3 0.17 0.07 0.25 -0.04 2.70 3.16 2c1fA1 GLY 136 H 0.05 0.04 -0.34 -0.55 8.43 7.64 2c1fA1 GLY 136 HA2 0.04 -0.01 0.23 -0.51 4.01 3.77 2c1fA1 GLY 136 HA3 0.06 0.11 0.42 -0.51 4.01 4.08 2c1fA1 ALA 137 H 0.13 0.40 -0.39 -0.55 8.40 7.99 2c1fA1 ALA 137 HA 0.05 0.15 0.90 -0.75 4.34 4.69 2c1fA1 ALA 137 HB3 0.09 0.04 -0.00 -0.04 1.41 1.50 2c1fA1 GLN 138 H 0.00 0.12 0.21 -0.55 8.47 8.25 2c1fA1 GLN 138 HA 0.10 0.30 0.88 -0.75 4.36 4.89 2c1fA1 GLN 138 HB2 0.01 -0.07 0.17 -0.04 2.15 2.22 2c1fA1 GLN 138 HB3 0.05 0.04 0.03 -0.04 2.02 2.11 2c1fA1 GLN 138 HG2 0.03 -0.02 0.04 -0.04 2.40 2.40 2c1fA1 GLN 138 HG3 0.03 0.02 0.01 -0.04 2.39 2.41 2c1fA1 GLN 138 HE21 0.04 -0.02 -0.24 -0.04 6.97 6.72 2c1fA1 GLN 138 HE22 0.05 -0.01 -0.08 -0.04 7.69 7.60 2c1fA1 TYR 139 H 0.24 0.73 0.44 -0.55 8.29 9.14 2c1fA1 TYR 139 HA 0.14 0.26 0.74 -0.75 4.56 4.95 2c1fA1 TYR 139 HB2 0.09 -0.02 -0.00 -0.04 3.06 3.09 2c1fA1 TYR 139 HB3 0.20 -0.02 -0.18 -0.04 2.98 2.94 2c1fA1 TYR 139 HD2 0.15 -0.00 -0.43 -0.04 7.15 6.82 2c1fA1 TYR 139 HE2 0.13 0.08 -0.17 -0.04 6.85 6.85 2c1fA1 LYS 140 H 0.23 0.65 0.25 -0.55 8.42 8.99 2c1fA1 LYS 140 HA 0.21 0.25 1.02 -0.75 4.32 5.06 2c1fA1 LYS 140 HB2 0.16 -0.02 0.05 -0.04 1.87 2.01 2c1fA1 LYS 140 HB3 0.27 -0.01 0.11 -0.04 1.79 2.12 2c1fA1 LYS 140 HG2 0.39 0.06 -0.26 -0.04 1.46 1.62 2c1fA1 LYS 140 HG3 0.17 -0.04 -0.15 -0.04 1.46 1.40 2c1fA1 LYS 140 HD2 0.05 -0.02 -0.07 -0.04 1.69 1.60 2c1fA1 LYS 140 HD3 0.07 -0.01 -0.08 -0.04 1.68 1.62 2c1fA1 LYS 140 HE2 -0.02 0.15 -0.04 -0.04 2.99 3.04 2c1fA1 LYS 140 HE3 0.02 -0.08 -0.08 -0.04 2.99 2.81 2c1fA1 ILE 141 H 0.27 0.71 0.38 -0.55 8.25 9.06 2c1fA1 ILE 141 HA 0.26 0.39 1.12 -0.75 4.18 5.20 2c1fA1 ILE 141 HB 0.49 0.03 0.08 -0.04 1.89 2.45 2c1fA1 ILE 141 HG12 0.17 0.13 0.08 -0.04 1.49 1.83 2c1fA1 ILE 141 HG13 0.23 -0.06 0.02 -0.04 1.21 1.36 2c1fA1 ILE 141 HG23 0.37 -0.02 -0.11 -0.04 0.93 1.14 2c1fA1 ILE 141 HD13 -0.03 -0.01 -0.14 -0.04 0.88 0.66 2c1fA1 PHE 142 H -0.02 0.57 0.39 -0.55 8.34 8.73 2c1fA1 PHE 142 HA 0.34 0.08 0.48 -0.75 4.62 4.77 2c1fA1 PHE 142 HB2 -0.01 0.08 0.01 -0.04 3.15 3.18 2c1fA1 PHE 142 HB3 0.08 0.14 -0.09 -0.04 3.06 3.16 2c1fA1 PHE 142 HD2 -0.04 0.02 -0.56 -0.04 7.28 6.66 2c1fA1 PHE 142 HE2 -0.60 0.00 -0.31 -0.04 7.38 6.44 2c1fA1 PHE 142 HZ -0.57 0.25 -0.43 -0.04 7.32 6.53 2c1fA1 GLN 143 H -0.11 0.29 0.24 -0.55 8.47 8.34 2c1fA1 GLN 143 HA -0.22 0.31 0.99 -0.75 4.36 4.68 2c1fA1 GLN 143 HB2 -0.56 0.03 0.09 -0.04 2.15 1.66 2c1fA1 GLN 143 HB3 -2.01 -0.04 0.00 -0.04 2.02 -0.07 2c1fA1 GLN 143 HG2 -2.11 0.01 -0.03 -0.04 2.40 0.23 2c1fA1 GLN 143 HG3 -0.55 -0.02 0.08 -0.04 2.39 1.87 2c1fA1 GLN 143 HE21 -0.31 -0.01 -0.08 -0.04 6.97 6.53 2c1fA1 GLN 143 HE22 -1.11 -0.01 -0.07 -0.04 7.69 6.46 2c1fA1 MET 144 H -0.04 0.54 0.36 -0.55 8.47 8.78 2c1fA1 MET 144 HA -0.06 0.07 0.54 -0.75 4.52 4.31 2c1fA1 MET 144 HB2 -0.02 -0.00 0.15 -0.04 2.15 2.24 2c1fA1 MET 144 HB3 0.03 0.09 -0.17 -0.04 2.03 1.94 2c1fA1 MET 144 HG2 0.26 -0.05 -0.13 -0.04 2.63 2.67 2c1fA1 MET 144 HG3 0.06 0.13 -0.21 -0.04 2.56 2.51 2c1fA1 MET 144 HE3 -0.07 0.01 -0.01 -0.04 2.10 1.99 2c1fA1 ASP 145 H -0.07 0.11 0.17 -0.55 8.40 8.06 2c1fA1 ASP 145 HA -0.13 0.23 0.83 -0.75 4.63 4.80 2c1fA1 ASP 145 HB2 -0.08 -0.04 0.10 -0.04 2.71 2.64 2c1fA1 ASP 145 HB3 -0.11 0.03 0.01 -0.04 2.70 2.58 2c1fA1 HIS 146 H -0.33 0.68 0.34 -0.55 8.41 8.56 2c1fA1 HIS 146 HA -0.24 0.11 0.59 -0.75 4.63 4.34 2c1fA1 HIS 146 HB2 -0.34 0.03 -0.24 -0.04 3.26 2.67 2c1fA1 HIS 146 HB3 -1.14 -0.04 -0.14 -0.04 3.20 1.84 2c1fA1 HIS 146 HD2 -0.09 0.02 -0.01 -0.04 6.97 6.85 2c1fA1 HIS 146 HE1 0.05 -0.02 -0.11 -0.04 7.75 7.62 2c1fA1 THR 147 H -0.69 0.23 0.12 -0.55 8.28 7.40 2c1fA1 THR 147 HA -0.12 0.32 1.01 -0.75 4.39 4.85 2c1fA1 THR 147 HB -0.18 -0.00 0.08 -0.04 4.32 4.17 2c1fA1 THR 147 HG23 -0.04 -0.02 -0.21 -0.04 1.22 0.92 2c1fA1 GLY 148 H 0.18 0.65 0.29 -0.55 8.43 9.00 2c1fA1 GLY 148 HA2 0.08 -0.01 0.38 -0.51 4.01 3.95 2c1fA1 GLY 148 HA3 0.23 0.13 0.42 -0.51 4.01 4.28 2c1fA1 PRO 149 HA 0.01 0.03 0.43 -0.51 4.44 4.40 2c1fA1 PRO 149 HB2 -0.06 0.09 -0.01 -0.04 2.28 2.26 2c1fA1 PRO 149 HB3 -0.00 -0.05 0.14 -0.04 2.02 2.07 2c1fA1 PRO 149 HG2 0.02 0.05 -0.04 -0.04 2.03 2.02 2c1fA1 PRO 149 HG3 0.02 0.04 0.03 -0.04 2.03 2.08 2c1fA1 PRO 149 HD2 0.15 0.15 0.20 -0.04 3.68 4.14 2c1fA1 PRO 149 HD3 0.08 0.09 0.18 -0.04 3.65 3.95 2c1fA1 THR 150 H -0.16 0.67 0.30 -0.55 8.28 8.55 2c1fA1 THR 150 HA -0.40 0.12 0.55 -0.75 4.39 3.91 2c1fA1 THR 150 HB -0.16 0.10 -0.27 -0.04 4.32 3.95 2c1fA1 THR 150 HG23 -0.43 -0.07 -0.13 -0.04 1.22 0.55 2c1fA1 ILE 151 H -1.78 0.16 0.06 -0.55 8.25 6.14 2c1fA1 ILE 151 HA -0.65 0.14 0.51 -0.75 4.18 3.43 2c1fA1 ILE 151 HB -1.00 0.04 -0.01 -0.04 1.89 0.89 2c1fA1 ILE 151 HG12 -2.26 0.01 0.01 -0.04 1.49 -0.80 2c1fA1 ILE 151 HG13 -0.92 -0.02 -0.13 -0.04 1.21 0.10 2c1fA1 ILE 151 HG23 -1.80 0.01 -0.03 -0.04 0.93 -0.94 2c1fA1 ILE 151 HD13 -1.01 -0.01 -0.10 -0.04 0.88 -0.27 2c1fA1 ASN 152 H -0.53 -0.02 -0.34 -0.55 8.53 7.10 2c1fA1 ASN 152 HA -0.24 0.20 0.74 -0.75 4.76 4.70 2c1fA1 ASN 152 HB2 -0.24 -0.01 -0.07 -0.04 2.88 2.53 2c1fA1 ASN 152 HB3 -0.16 0.04 0.03 -0.04 2.79 2.67 2c1fA1 ASN 152 HD21 -0.16 -0.12 -0.00 -0.04 7.03 6.71 2c1fA1 ASN 152 HD22 -0.15 0.06 -0.03 -0.04 7.74 7.58 2c1fA1 GLY 153 H -0.24 0.30 -0.22 -0.55 8.43 7.72 2c1fA1 GLY 153 HA2 -0.11 0.05 0.22 -0.51 4.01 3.66 2c1fA1 GLY 153 HA3 -0.09 0.10 0.55 -0.51 4.01 4.06 2c1fA1 GLY 154 H -0.05 0.15 0.08 -0.55 8.43 8.07 2c1fA1 GLY 154 HA2 -0.03 0.09 0.72 -0.51 4.01 4.28 2c1fA1 GLY 154 HA3 -0.02 0.04 0.28 -0.51 4.01 3.80 2c1fA1 SER 155 H 0.02 0.07 -0.01 -0.55 8.46 7.99 2c1fA1 SER 155 HA 0.07 0.01 -0.05 -0.75 4.49 3.77 2c1fA1 SER 155 HB2 0.02 -0.04 0.06 -0.04 3.95 3.94 2c1fA1 SER 155 HB3 0.02 0.03 -0.03 -0.04 3.93 3.90 2c1fA1 GLU 156 H 0.14 0.50 0.13 -0.55 8.60 8.83 2c1fA1 GLU 156 HA 0.05 0.10 0.22 -0.75 4.29 3.91 2c1fA1 GLU 156 HB2 0.07 -0.03 0.13 -0.04 2.09 2.22 2c1fA1 GLU 156 HB3 0.03 0.11 0.14 -0.04 1.99 2.23 2c1fA1 GLU 156 HG2 0.08 0.04 -0.14 -0.04 2.34 2.28 2c1fA1 GLU 156 HG3 0.22 -0.01 -0.32 -0.04 2.34 2.19 2c1fA1 THR 157 H 0.06 0.16 0.14 -0.55 8.28 8.09 2c1fA1 THR 157 HA -0.04 0.28 1.10 -0.75 4.39 4.98 2c1fA1 THR 157 HB 0.00 -0.03 0.17 -0.04 4.32 4.42 2c1fA1 THR 157 HG23 -0.06 0.00 -0.11 -0.04 1.22 1.01 2c1fA1 PHE 158 H -0.34 0.75 0.38 -0.55 8.34 8.58 2c1fA1 PHE 158 HA -0.01 0.11 0.86 -0.75 4.62 4.83 2c1fA1 PHE 158 HB2 0.02 0.12 0.13 -0.04 3.15 3.38 2c1fA1 PHE 158 HB3 0.06 -0.06 -0.20 -0.04 3.06 2.81 2c1fA1 PHE 158 HD2 -0.04 0.14 -0.20 -0.04 7.28 7.14 2c1fA1 PHE 158 HE2 -0.10 0.02 -0.23 -0.04 7.38 7.04 2c1fA1 PHE 158 HZ 0.08 0.01 -0.20 -0.04 7.32 7.16 2c1fA1 LYS 159 H 0.16 0.64 0.35 -0.55 8.42 9.01 2c1fA1 LYS 159 HA -0.13 0.23 1.08 -0.75 4.32 4.74 2c1fA1 LYS 159 HB2 -0.16 0.04 0.05 -0.04 1.87 1.76 2c1fA1 LYS 159 HB3 -0.10 0.02 -0.04 -0.04 1.79 1.62 2c1fA1 LYS 159 HG2 -0.01 -0.07 -0.17 -0.04 1.46 1.17 2c1fA1 LYS 159 HG3 0.02 -0.01 -0.06 -0.04 1.46 1.37 2c1fA1 LYS 159 HD2 -0.09 0.01 -0.11 -0.04 1.69 1.47 2c1fA1 LYS 159 HD3 -0.08 0.04 -0.14 -0.04 1.68 1.45 2c1fA1 LYS 159 HE2 -0.03 -0.01 -0.10 -0.04 2.99 2.81 2c1fA1 LYS 159 HE3 -0.05 0.01 -0.08 -0.04 2.99 2.83 2c1fA1 GLN 160 H -0.14 0.68 0.36 -0.55 8.47 8.82 2c1fA1 GLN 160 HA -0.42 0.31 1.01 -0.75 4.36 4.51 2c1fA1 GLN 160 HB2 0.03 -0.03 0.05 -0.04 2.15 2.17 2c1fA1 GLN 160 HB3 -0.47 0.05 -0.02 -0.04 2.02 1.54 2c1fA1 GLN 160 HG2 -0.16 0.03 -0.01 -0.04 2.40 2.22 2c1fA1 GLN 160 HG3 -0.25 -0.08 -0.38 -0.04 2.39 1.65 2c1fA1 GLN 160 HE21 -0.38 -0.01 -0.13 -0.04 6.97 6.40 2c1fA1 GLN 160 HE22 -0.11 -0.01 -0.13 -0.04 7.69 7.40 2c1fA1 TYR 161 H -0.62 0.35 0.18 -0.55 8.29 7.65 2c1fA1 TYR 161 HA -0.66 0.23 1.04 -0.75 4.56 4.42 2c1fA1 TYR 161 HB2 -1.17 -0.11 -0.00 -0.04 3.06 1.74 2c1fA1 TYR 161 HB3 -1.74 0.05 -0.04 -0.04 2.98 1.20 2c1fA1 TYR 161 HD2 -0.23 0.04 -0.35 -0.04 7.15 6.57 2c1fA1 TYR 161 HE2 0.01 0.06 -0.17 -0.04 6.85 6.71 2c1fA1 PHE 162 H -0.36 0.66 0.37 -0.55 8.34 8.45 2c1fA1 PHE 162 HA -0.11 0.26 1.08 -0.75 4.62 5.09 2c1fA1 PHE 162 HB2 -1.64 0.02 0.03 -0.04 3.15 1.52 2c1fA1 PHE 162 HB3 -0.70 0.02 -0.13 -0.04 3.06 2.20 2c1fA1 PHE 162 HD2 -0.31 0.05 -0.23 -0.04 7.28 6.75 2c1fA1 PHE 162 HE2 -0.45 -0.01 -0.18 -0.04 7.38 6.70 2c1fA1 PHE 162 HZ -0.37 -0.01 -0.16 -0.04 7.32 6.74 2c1fA1 SER 163 H 0.43 0.65 0.40 -0.55 8.46 9.39 2c1fA1 SER 163 HA 0.40 0.30 0.49 -0.75 4.49 4.93 2c1fA1 SER 163 HB2 0.30 -0.10 0.18 -0.04 3.95 4.29 2c1fA1 SER 163 HB3 0.42 -0.02 -0.08 -0.04 3.93 4.21 2c1fA1 VAL 164 H 0.34 0.69 0.19 -0.55 8.24 8.91 2c1fA1 VAL 164 HA 0.28 0.12 1.01 -0.75 4.13 4.79 2c1fA1 VAL 164 HB 0.23 -0.03 0.13 -0.04 2.12 2.40 2c1fA1 VAL 164 HG13 0.11 0.03 -0.17 -0.04 0.97 0.89 2c1fA1 VAL 164 HG23 0.12 0.02 -0.16 -0.04 0.95 0.89 2c1fA1 ARG 165 H 0.21 0.72 0.26 -0.55 8.46 9.09 2c1fA1 ARG 165 HA -0.75 0.06 0.52 -0.75 4.34 3.42 2c1fA1 ARG 165 HB2 -0.07 -0.02 0.12 -0.04 1.90 1.89 2c1fA1 ARG 165 HB3 0.02 0.05 0.09 -0.04 1.80 1.92 2c1fA1 ARG 165 HG2 -0.18 -0.13 -0.14 -0.04 1.67 1.18 2c1fA1 ARG 165 HG3 -0.74 -0.04 0.03 -0.04 1.67 0.88 2c1fA1 ARG 165 HD2 0.10 -0.10 -0.00 -0.04 3.22 3.17 2c1fA1 ARG 165 HD3 0.05 0.09 0.07 -0.04 3.22 3.39 2c1fA1 GLN 166 H -0.18 0.52 0.33 -0.55 8.47 8.60 2c1fA1 GLN 166 HA 0.09 0.12 0.48 -0.75 4.36 4.29 2c1fA1 GLN 166 HB2 -0.01 -0.04 0.14 -0.04 2.15 2.20 2c1fA1 GLN 166 HB3 0.04 -0.02 0.05 -0.04 2.02 2.05 2c1fA1 GLN 166 HG2 0.03 0.06 -0.18 -0.04 2.40 2.27 2c1fA1 GLN 166 HG3 0.05 -0.06 -0.09 -0.04 2.39 2.25 2c1fA1 GLN 166 HE21 0.11 -0.02 -0.11 -0.04 6.97 6.91 2c1fA1 GLN 166 HE22 0.11 0.35 -0.12 -0.04 7.69 7.99 2c1fA1 GLN 167 H -0.06 0.10 -0.01 -0.55 8.47 7.95 2c1fA1 GLN 167 HA -0.01 0.13 0.86 -0.75 4.36 4.59 2c1fA1 GLN 167 HB2 -0.01 -0.05 0.08 -0.04 2.15 2.14 2c1fA1 GLN 167 HB3 -0.02 -0.04 0.21 -0.04 2.02 2.14 2c1fA1 GLN 167 HG2 0.00 0.09 -0.05 -0.04 2.40 2.40 2c1fA1 GLN 167 HG3 -0.01 0.02 0.05 -0.04 2.39 2.42 2c1fA1 GLN 167 HE21 0.00 -0.03 0.03 -0.04 6.97 6.94 2c1fA1 GLN 167 HE22 -0.00 0.02 0.04 -0.04 7.69 7.70 2c1fA1 LYS 168 H -0.04 0.13 0.01 -0.55 8.42 7.97 2c1fA1 LYS 168 HA 0.03 0.28 0.45 -0.75 4.32 4.32 2c1fA1 LYS 168 HB2 -0.11 -0.06 0.13 -0.04 1.87 1.80 2c1fA1 LYS 168 HB3 -0.06 -0.03 0.10 -0.04 1.79 1.76 2c1fA1 LYS 168 HG2 -0.31 -0.10 0.09 -0.04 1.46 1.11 2c1fA1 LYS 168 HG3 -0.19 0.08 0.03 -0.04 1.46 1.34 2c1fA1 LYS 168 HD2 -0.40 -0.02 0.07 -0.04 1.69 1.31 2c1fA1 LYS 168 HD3 -0.43 -0.00 0.10 -0.04 1.68 1.31 2c1fA1 LYS 168 HE2 -2.50 -0.10 0.03 -0.04 2.99 0.38 2c1fA1 LYS 168 HE3 -1.45 0.02 -0.01 -0.04 2.99 1.50 2c1fA1 ARG 169 H 0.10 0.66 0.40 -0.55 8.46 9.07 2c1fA1 ARG 169 HA 0.06 0.06 0.46 -0.75 4.34 4.16 2c1fA1 ARG 169 HB2 0.05 -0.13 0.25 -0.04 1.90 2.02 2c1fA1 ARG 169 HB3 0.05 0.18 -0.01 -0.04 1.80 1.98 2c1fA1 ARG 169 HG2 0.14 0.06 0.02 -0.04 1.67 1.85 2c1fA1 ARG 169 HG3 0.19 -0.13 -0.28 -0.04 1.67 1.41 2c1fA1 ARG 169 HD2 0.05 0.21 0.13 -0.04 3.22 3.57 2c1fA1 ARG 169 HD3 0.08 0.01 0.03 -0.04 3.22 3.30 2c1fA1 THR 170 H 0.07 0.15 0.18 -0.55 8.28 8.13 2c1fA1 THR 170 HA 0.31 0.19 0.87 -0.75 4.39 5.00 2c1fA1 THR 170 HB 0.18 0.01 0.14 -0.04 4.32 4.61 2c1fA1 THR 170 HG23 0.23 -0.01 -0.16 -0.04 1.22 1.24 2c1fA1 SER 171 H -0.06 0.24 0.11 -0.55 8.46 8.21 2c1fA1 SER 171 HA -0.97 0.14 0.36 -0.75 4.49 3.27 2c1fA1 SER 171 HB2 -0.21 0.09 0.32 -0.04 3.95 4.10 2c1fA1 SER 171 HB3 -0.13 -0.00 0.08 -0.04 3.93 3.84 2c1fA1 GLY 172 H -0.72 0.57 0.37 -0.55 8.43 8.11 2c1fA1 GLY 172 HA2 -0.06 0.00 0.27 -0.51 4.01 3.71 2c1fA1 GLY 172 HA3 -0.04 0.21 0.89 -0.51 4.01 4.56 2c1fA1 HIS 173 H 0.17 0.19 0.22 -0.55 8.41 8.45 2c1fA1 HIS 173 HA 0.13 0.22 1.00 -0.75 4.63 5.22 2c1fA1 HIS 173 HB2 0.09 -0.01 0.05 -0.04 3.26 3.36 2c1fA1 HIS 173 HB3 0.08 0.01 0.15 -0.04 3.20 3.40 2c1fA1 HIS 173 HD2 0.09 -0.01 -0.19 -0.04 6.97 6.82 2c1fA1 HIS 173 HE1 0.32 -0.03 -0.08 -0.04 7.75 7.91 2c1fA1 ILE 174 H -0.31 0.82 0.41 -0.55 8.25 8.63 2c1fA1 ILE 174 HA -0.10 0.18 0.88 -0.75 4.18 4.38 2c1fA1 ILE 174 HB -0.13 -0.00 0.16 -0.04 1.89 1.88 2c1fA1 ILE 174 HG12 0.12 0.06 -0.14 -0.04 1.49 1.50 2c1fA1 ILE 174 HG13 0.20 0.00 -0.46 -0.04 1.21 0.92 2c1fA1 ILE 174 HG23 -0.20 -0.03 -0.24 -0.04 0.93 0.42 2c1fA1 ILE 174 HD13 -0.06 -0.00 -0.11 -0.04 0.88 0.67 2c1fA1 THR 175 H -0.16 0.23 0.03 -0.55 8.28 7.83 2c1fA1 THR 175 HA -0.40 0.22 0.93 -0.75 4.39 4.40 2c1fA1 THR 175 HB -0.15 -0.04 0.25 -0.04 4.32 4.34 2c1fA1 THR 175 HG23 -0.38 -0.04 0.06 -0.04 1.22 0.82 2c1fA1 VAL 176 H -0.41 0.44 0.03 -0.55 8.24 7.75 2c1fA1 VAL 176 HA -0.46 0.03 0.26 -0.75 4.13 3.20 2c1fA1 VAL 176 HB -0.47 0.05 -0.04 -0.04 2.12 1.61 2c1fA1 VAL 176 HG13 -0.89 0.01 -0.17 -0.04 0.97 -0.12 2c1fA1 VAL 176 HG23 -0.26 0.03 -0.09 -0.04 0.95 0.59 2c1fA1 SER 177 H -0.55 0.28 -0.05 -0.55 8.46 7.60 2c1fA1 SER 177 HA -0.52 0.10 0.38 -0.75 4.49 3.69 2c1fA1 SER 177 HB2 -0.16 0.23 -0.04 -0.04 3.95 3.94 2c1fA1 SER 177 HB3 -0.22 0.03 -0.00 -0.04 3.93 3.69 2c1fA1 ASP 178 H -0.37 0.24 -0.30 -0.55 8.40 7.43 2c1fA1 ASP 178 HA -0.24 0.10 0.51 -0.75 4.63 4.25 2c1fA1 ASP 178 HB2 -0.31 0.19 0.18 -0.04 2.71 2.73 2c1fA1 ASP 178 HB3 -0.33 -0.00 -0.01 -0.04 2.70 2.31 2c1fA1 HIS 179 H -0.43 0.31 -0.13 -0.55 8.41 7.61 2c1fA1 HIS 179 HA -0.68 0.06 0.52 -0.75 4.63 3.78 2c1fA1 HIS 179 HB2 -0.85 0.16 0.10 -0.04 3.26 2.63 2c1fA1 HIS 179 HB3 -1.30 0.00 -0.09 -0.04 3.20 1.77 2c1fA1 HIS 179 HD2 -0.48 0.11 -0.15 -0.04 6.97 6.40 2c1fA1 HIS 179 HE1 -2.09 0.04 -0.14 -0.04 7.75 5.52 2c1fA1 PHE 180 H -0.57 0.44 -0.17 -0.55 8.34 7.49 2c1fA1 PHE 180 HA -0.28 0.01 0.30 -0.75 4.62 3.89 2c1fA1 PHE 180 HB2 -0.22 0.21 0.04 -0.04 3.15 3.15 2c1fA1 PHE 180 HB3 -0.14 -0.06 -0.16 -0.04 3.06 2.66 2c1fA1 PHE 180 HD2 -0.36 0.07 -0.18 -0.04 7.28 6.77 2c1fA1 PHE 180 HE2 -0.59 -0.01 -0.14 -0.04 7.38 6.59 2c1fA1 PHE 180 HZ -0.34 0.00 -0.13 -0.04 7.32 6.82 2c1fA1 LYS 181 H -0.17 0.42 -0.25 -0.55 8.42 7.87 2c1fA1 LYS 181 HA -0.06 0.03 0.43 -0.75 4.32 3.97 2c1fA1 LYS 181 HB2 -0.16 0.07 0.15 -0.04 1.87 1.88 2c1fA1 LYS 181 HB3 -0.10 -0.03 -0.04 -0.04 1.79 1.58 2c1fA1 LYS 181 HG2 -0.05 -0.01 0.03 -0.04 1.46 1.39 2c1fA1 LYS 181 HG3 -0.08 0.19 0.05 -0.04 1.46 1.58 2c1fA1 LYS 181 HD2 -0.08 -0.04 0.00 -0.04 1.69 1.53 2c1fA1 LYS 181 HD3 -0.05 -0.01 -0.00 -0.04 1.68 1.58 2c1fA1 LYS 181 HE2 -0.04 0.11 -0.04 -0.04 2.99 2.98 2c1fA1 LYS 181 HE3 -0.08 -0.11 -0.11 -0.04 2.99 2.65 2c1fA1 GLU 182 H -0.31 0.47 -0.21 -0.55 8.60 8.01 2c1fA1 GLU 182 HA -0.18 0.05 0.50 -0.75 4.29 3.91 2c1fA1 GLU 182 HB2 -0.40 0.08 0.14 -0.04 2.09 1.87 2c1fA1 GLU 182 HB3 -0.17 -0.03 -0.05 -0.04 1.99 1.70 2c1fA1 GLU 182 HG2 -0.27 0.15 0.05 -0.04 2.34 2.23 2c1fA1 GLU 182 HG3 -0.24 -0.07 -0.06 -0.04 2.34 1.92 2c1fA1 TRP 183 H -0.28 0.52 -0.17 -0.55 7.97 7.49 2c1fA1 TRP 183 HA -0.83 0.03 0.37 -0.75 4.62 3.43 2c1fA1 TRP 183 HB2 0.12 0.10 0.05 -0.04 3.23 3.45 2c1fA1 TRP 183 HB3 0.14 -0.04 -0.07 -0.04 3.23 3.23 2c1fA1 TRP 183 HD1 -0.15 -0.02 -0.14 -0.04 7.22 6.86 2c1fA1 TRP 183 HE1 0.17 0.06 -0.20 -0.04 10.20 10.19 2c1fA1 TRP 183 HE3 0.49 0.02 -0.16 -0.04 7.59 7.90 2c1fA1 TRP 183 HZ2 0.12 -0.00 -0.29 -0.04 7.44 7.22 2c1fA1 TRP 183 HZ3 -0.20 -0.04 -0.22 -0.04 7.13 6.63 2c1fA1 TRP 183 HH2 0.13 -0.04 -0.33 -0.04 7.19 6.91 2c1fA1 ALA 184 H 0.03 0.49 -0.23 -0.55 8.40 8.15 2c1fA1 ALA 184 HA 0.02 0.15 0.37 -0.75 4.34 4.12 2c1fA1 ALA 184 HB3 -0.01 0.01 0.06 -0.04 1.41 1.43 2c1fA1 LYS 185 H -0.15 0.38 -0.38 -0.55 8.42 7.73 2c1fA1 LYS 185 HA -0.10 0.03 0.45 -0.75 4.32 3.94 2c1fA1 LYS 185 HB2 -0.15 0.12 0.17 -0.04 1.87 1.97 2c1fA1 LYS 185 HB3 -0.12 -0.05 0.03 -0.04 1.79 1.60 2c1fA1 LYS 185 HG2 -0.07 -0.04 0.05 -0.04 1.46 1.35 2c1fA1 LYS 185 HG3 -0.09 0.13 0.04 -0.04 1.46 1.50 2c1fA1 LYS 185 HD2 -0.08 -0.01 0.01 -0.04 1.69 1.57 2c1fA1 LYS 185 HD3 -0.06 -0.04 0.01 -0.04 1.68 1.55 2c1fA1 LYS 185 HE2 -0.10 0.04 -0.12 -0.04 2.99 2.76 2c1fA1 LYS 185 HE3 -0.08 -0.05 -0.02 -0.04 2.99 2.80 2c1fA1 GLN 186 H -0.47 0.38 -0.42 -0.55 8.47 7.42 2c1fA1 GLN 186 HA -0.26 0.08 0.63 -0.75 4.36 4.06 2c1fA1 GLN 186 HB2 -2.16 0.07 0.04 -0.04 2.15 0.06 2c1fA1 GLN 186 HB3 -0.66 -0.06 0.09 -0.04 2.02 1.35 2c1fA1 GLN 186 HG2 -0.84 0.23 0.07 -0.04 2.40 1.82 2c1fA1 GLN 186 HG3 -1.11 -0.09 -0.03 -0.04 2.39 1.11 2c1fA1 GLN 186 HE21 -0.08 -0.03 -0.03 -0.04 6.97 6.79 2c1fA1 GLN 186 HE22 -0.10 -0.02 0.01 -0.04 7.69 7.54 2c1fA1 GLY 187 H -0.17 0.47 -0.44 -0.55 8.43 7.74 2c1fA1 GLY 187 HA2 0.01 0.04 0.24 -0.51 4.01 3.79 2c1fA1 GLY 187 HA3 0.04 0.06 0.59 -0.51 4.01 4.20 2c1fA1 TRP 188 H -0.13 0.22 -0.16 -0.55 7.97 7.35 2c1fA1 TRP 188 HA 0.01 0.05 0.54 -0.75 4.62 4.47 2c1fA1 TRP 188 HB2 -0.21 -0.01 -0.15 -0.04 3.23 2.81 2c1fA1 TRP 188 HB3 -0.30 -0.02 -0.07 -0.04 3.23 2.80 2c1fA1 TRP 188 HD1 -0.05 0.06 -0.40 -0.04 7.22 6.78 2c1fA1 TRP 188 HE1 -0.04 0.03 -0.07 -0.04 10.20 10.08 2c1fA1 TRP 188 HE3 -1.22 -0.04 -0.10 -0.04 7.59 6.19 2c1fA1 TRP 188 HZ2 -0.02 0.03 -0.07 -0.04 7.44 7.35 2c1fA1 TRP 188 HZ3 -0.94 -0.03 -0.08 -0.04 7.13 6.03 2c1fA1 TRP 188 HH2 -0.07 -0.06 -0.28 -0.04 7.19 6.75 2c1fA1 GLY 189 H 0.28 0.09 0.12 -0.55 8.43 8.37 2c1fA1 GLY 189 HA2 0.14 0.06 0.40 -0.51 4.01 4.10 2c1fA1 GLY 189 HA3 0.17 0.04 0.31 -0.51 4.01 4.01 2c1fA1 ILE 190 H 0.06 0.22 0.10 -0.55 8.25 8.08 2c1fA1 ILE 190 HA -0.01 0.11 0.80 -0.75 4.18 4.33 2c1fA1 ILE 190 HB -0.11 -0.03 0.13 -0.04 1.89 1.84 2c1fA1 ILE 190 HG12 0.10 0.21 -0.19 -0.04 1.49 1.56 2c1fA1 ILE 190 HG13 -0.01 -0.03 -0.05 -0.04 1.21 1.08 2c1fA1 ILE 190 HG23 -0.67 -0.01 -0.07 -0.04 0.93 0.14 2c1fA1 ILE 190 HD13 0.24 -0.00 -0.23 -0.04 0.88 0.85 2c1fA1 GLY 191 H -0.02 0.12 -0.06 -0.55 8.43 7.92 2c1fA1 GLY 191 HA2 -0.02 0.17 0.58 -0.51 4.01 4.23 2c1fA1 GLY 191 HA3 0.04 0.16 0.10 -0.51 4.01 3.81 2c1fA1 ASN 192 H 0.05 0.73 0.13 -0.55 8.53 8.89 2c1fA1 ASN 192 HA 0.01 0.11 0.05 -0.75 4.76 4.17 2c1fA1 ASN 192 HB2 0.07 0.03 -0.04 -0.04 2.88 2.90 2c1fA1 ASN 192 HB3 0.09 -0.12 -0.49 -0.04 2.79 2.23 2c1fA1 ASN 192 HD21 0.02 0.02 -0.18 -0.04 7.03 6.84 2c1fA1 ASN 192 HD22 0.04 0.11 -0.16 -0.04 7.74 7.68 2c1fA1 LEU 193 H 0.12 0.55 0.14 -0.55 8.37 8.62 2c1fA1 LEU 193 HA 0.23 0.12 0.54 -0.75 4.35 4.48 2c1fA1 LEU 193 HB2 -0.05 0.01 0.14 -0.04 1.64 1.70 2c1fA1 LEU 193 HB3 0.00 -0.00 0.13 -0.04 1.64 1.73 2c1fA1 LEU 193 HG -0.33 -0.08 -0.31 -0.04 1.64 0.88 2c1fA1 LEU 193 HD13 0.11 0.03 -0.01 -0.04 0.93 1.02 2c1fA1 LEU 193 HD23 -1.00 0.02 -0.07 -0.04 0.89 -0.20 2c1fA1 TYR 194 H 0.34 0.66 0.45 -0.55 8.29 9.20 2c1fA1 TYR 194 HA 0.10 -0.02 0.67 -0.75 4.56 4.56 2c1fA1 TYR 194 HB2 0.07 -0.00 0.05 -0.04 3.06 3.13 2c1fA1 TYR 194 HB3 0.14 -0.03 0.27 -0.04 2.98 3.33 2c1fA1 TYR 194 HD2 0.02 -0.03 -0.06 -0.04 7.15 7.04 2c1fA1 TYR 194 HE2 -0.09 0.05 -0.08 -0.04 6.85 6.68 2c1fA1 GLU 195 H 0.28 0.22 0.31 -0.55 8.60 8.86 2c1fA1 GLU 195 HA 0.26 0.17 0.71 -0.75 4.29 4.67 2c1fA1 GLU 195 HB2 0.07 0.09 -0.06 -0.04 2.09 2.15 2c1fA1 GLU 195 HB3 -0.16 0.01 -0.27 -0.04 1.99 1.52 2c1fA1 GLU 195 HG2 0.27 -0.29 0.04 -0.04 2.34 2.32 2c1fA1 GLU 195 HG3 0.12 0.16 -0.33 -0.04 2.34 2.25 2c1fA1 VAL 196 H 0.31 0.61 0.26 -0.55 8.24 8.86 2c1fA1 VAL 196 HA 0.22 0.19 0.74 -0.75 4.13 4.53 2c1fA1 VAL 196 HB 0.30 -0.02 0.18 -0.04 2.12 2.54 2c1fA1 VAL 196 HG13 0.07 -0.00 -0.10 -0.04 0.97 0.90 2c1fA1 VAL 196 HG23 -0.12 -0.01 -0.17 -0.04 0.95 0.61 2c1fA1 ALA 197 H 0.08 0.56 0.32 -0.55 8.40 8.81 2c1fA1 ALA 197 HA 0.11 0.19 1.02 -0.75 4.34 4.91 2c1fA1 ALA 197 HB3 0.11 0.00 -0.24 -0.04 1.41 1.25 2c1fA1 LEU 198 H 0.09 0.64 0.41 -0.55 8.37 8.97 2c1fA1 LEU 198 HA 0.01 0.21 1.00 -0.75 4.35 4.81 2c1fA1 LEU 198 HB2 0.04 -0.04 0.10 -0.04 1.64 1.69 2c1fA1 LEU 198 HB3 0.20 0.03 0.17 -0.04 1.64 2.01 2c1fA1 LEU 198 HG 0.03 0.02 -0.16 -0.04 1.64 1.49 2c1fA1 LEU 198 HD13 -0.31 0.01 -0.17 -0.04 0.93 0.42 2c1fA1 LEU 198 HD23 0.04 -0.01 -0.07 -0.04 0.89 0.81 2c1fA1 ASN 199 H 0.01 0.66 0.33 -0.55 8.53 8.98 2c1fA1 ASN 199 HA -0.02 0.23 0.95 -0.75 4.76 5.17 2c1fA1 ASN 199 HB2 -0.15 -0.07 -0.30 -0.04 2.88 2.32 2c1fA1 ASN 199 HB3 -0.05 0.05 -0.05 -0.04 2.79 2.70 2c1fA1 ASN 199 HD21 -0.20 -0.01 -0.25 -0.04 7.03 6.52 2c1fA1 ASN 199 HD22 -0.07 -0.03 -0.23 -0.04 7.74 7.37 2c1fA1 ALA 200 H 0.05 0.77 0.44 -0.55 8.40 9.11 2c1fA1 ALA 200 HA -0.06 0.34 1.06 -0.75 4.34 4.92 2c1fA1 ALA 200 HB3 0.09 -0.02 0.09 -0.04 1.41 1.53 2c1fA1 GLU 201 H -0.08 0.49 0.30 -0.55 8.60 8.76 2c1fA1 GLU 201 HA -0.13 0.26 0.96 -0.75 4.29 4.63 2c1fA1 GLU 201 HB2 -0.00 -0.03 -0.14 -0.04 2.09 1.87 2c1fA1 GLU 201 HB3 0.08 -0.06 -0.06 -0.04 1.99 1.91 2c1fA1 GLU 201 HG2 0.09 0.06 -0.06 -0.04 2.34 2.38 2c1fA1 GLU 201 HG3 -0.05 0.00 -0.03 -0.04 2.34 2.23 2c1fA1 GLY 202 H -0.02 0.77 0.35 -0.55 8.43 9.00 2c1fA1 GLY 202 HA2 0.20 0.25 1.06 -0.51 4.01 5.01 2c1fA1 GLY 202 HA3 -0.16 -0.06 0.23 -0.51 4.01 3.51 2c1fA1 TRP 203 H 0.42 0.70 0.25 -0.55 7.97 8.79 2c1fA1 TRP 203 HA 0.12 0.32 0.97 -0.75 4.62 5.28 2c1fA1 TRP 203 HB2 0.09 -0.01 -0.01 -0.04 3.23 3.26 2c1fA1 TRP 203 HB3 0.10 -0.05 0.13 -0.04 3.23 3.36 2c1fA1 TRP 203 HD1 -0.04 -0.02 -0.05 -0.04 7.22 7.06 2c1fA1 TRP 203 HE1 -0.08 0.04 0.00 -0.04 10.20 10.11 2c1fA1 TRP 203 HE3 0.11 -0.03 0.04 -0.04 7.59 7.67 2c1fA1 TRP 203 HZ2 -0.03 -0.02 0.03 -0.04 7.44 7.38 2c1fA1 TRP 203 HZ3 0.10 -0.01 -0.06 -0.04 7.13 7.12 2c1fA1 TRP 203 HH2 0.03 -0.02 0.02 -0.04 7.19 7.19 2c1fA1 GLN 204 H -0.38 0.65 0.16 -0.55 8.47 8.36 2c1fA1 GLN 204 HA -0.23 0.22 0.53 -0.75 4.36 4.12 2c1fA1 GLN 204 HB2 -0.22 0.07 -0.21 -0.04 2.15 1.75 2c1fA1 GLN 204 HB3 -0.19 0.07 0.12 -0.04 2.02 1.98 2c1fA1 GLN 204 HG2 -0.70 0.08 0.28 -0.04 2.40 2.02 2c1fA1 GLN 204 HG3 -2.04 -0.02 -0.02 -0.04 2.39 0.27 2c1fA1 GLN 204 HE21 0.06 -0.09 0.07 -0.04 6.97 6.97 2c1fA1 GLN 204 HE22 -0.05 0.22 -0.10 -0.04 7.69 7.71 2c1fA1 SER 205 H 0.16 0.19 -0.42 -0.55 8.46 7.84 2c1fA1 SER 205 HA 0.11 0.11 0.68 -0.75 4.49 4.64 2c1fA1 SER 205 HB2 0.30 0.08 0.08 -0.04 3.95 4.36 2c1fA1 SER 205 HB3 0.27 0.02 -0.22 -0.04 3.93 3.96 2c1fA1 SER 206 H 0.01 0.57 0.30 -0.55 8.46 8.80 2c1fA1 SER 206 HA -0.46 0.15 0.63 -0.75 4.49 4.06 2c1fA1 SER 206 HB2 -0.18 -0.07 0.04 -0.04 3.95 3.71 2c1fA1 SER 206 HB3 -0.29 0.22 0.25 -0.04 3.93 4.06 2c1fA1 GLY 207 H -1.62 0.63 0.39 -0.55 8.43 7.29 2c1fA1 GLY 207 HA2 -0.58 -0.04 0.49 -0.51 4.01 3.37 2c1fA1 GLY 207 HA3 -1.06 0.15 0.61 -0.51 4.01 3.20 2c1fA1 VAL 208 H -0.36 0.67 0.40 -0.55 8.24 8.40 2c1fA1 VAL 208 HA -0.09 0.25 0.89 -0.75 4.13 4.42 2c1fA1 VAL 208 HB -0.15 0.04 -0.04 -0.04 2.12 1.92 2c1fA1 VAL 208 HG13 -0.09 -0.02 -0.05 -0.04 0.97 0.77 2c1fA1 VAL 208 HG23 0.03 0.02 -0.08 -0.04 0.95 0.88 2c1fA1 ALA 209 H 0.33 0.71 0.29 -0.55 8.40 9.18 2c1fA1 ALA 209 HA 0.28 0.27 0.94 -0.75 4.34 5.07 2c1fA1 ALA 209 HB3 0.34 -0.01 0.09 -0.04 1.41 1.78 2c1fA1 ASP 210 H 0.08 0.79 0.29 -0.55 8.40 9.02 2c1fA1 ASP 210 HA -0.03 0.13 1.09 -0.75 4.63 5.07 2c1fA1 ASP 210 HB2 0.03 -0.00 0.07 -0.04 2.71 2.76 2c1fA1 ASP 210 HB3 0.02 -0.09 0.30 -0.04 2.70 2.89 2c1fA1 VAL 211 H -0.31 0.80 0.37 -0.55 8.24 8.56 2c1fA1 VAL 211 HA -0.08 0.11 0.80 -0.75 4.13 4.22 2c1fA1 VAL 211 HB -0.78 0.01 0.32 -0.04 2.12 1.63 2c1fA1 VAL 211 HG13 -0.04 -0.02 -0.08 -0.04 0.97 0.80 2c1fA1 VAL 211 HG23 -0.44 -0.00 -0.11 -0.04 0.95 0.36 2c1fA1 THR 212 H -0.02 0.37 0.39 -0.55 8.28 8.47 2c1fA1 THR 212 HA -0.01 0.11 0.55 -0.75 4.39 4.27 2c1fA1 THR 212 HB 0.00 -0.02 0.08 -0.04 4.32 4.33 2c1fA1 THR 212 HG23 -0.00 0.02 -0.08 -0.04 1.22 1.12 2c1fA1 LEU 213 H 0.01 0.42 0.10 -0.55 8.37 8.35 2c1fA1 LEU 213 HA 0.02 0.14 0.77 -0.75 4.35 4.53 2c1fA1 LEU 213 HB2 0.01 0.03 -0.17 -0.04 1.64 1.46 2c1fA1 LEU 213 HB3 0.02 -0.14 0.03 -0.04 1.64 1.50 2c1fA1 LEU 213 HG 0.03 0.05 -0.01 -0.04 1.64 1.67 2c1fA1 LEU 213 HD13 0.01 0.00 -0.13 -0.04 0.93 0.77 2c1fA1 LEU 213 HD23 0.06 -0.02 -0.32 -0.04 0.89 0.57 2c1fA1 LEU 214 H 0.01 0.23 0.02 -0.55 8.37 8.09 2c1fA1 LEU 214 HA 0.10 0.27 0.57 -0.75 4.35 4.53 2c1fA1 LEU 214 HB2 0.08 0.07 0.01 -0.04 1.64 1.75 2c1fA1 LEU 214 HB3 -0.00 -0.03 -0.14 -0.04 1.64 1.42 2c1fA1 LEU 214 HG -0.04 -0.07 -0.28 -0.04 1.64 1.21 2c1fA1 LEU 214 HD13 0.10 0.00 -0.03 -0.04 0.93 0.96 2c1fA1 LEU 214 HD23 0.18 0.07 0.00 -0.04 0.89 1.10 2c1fA1 ASP 215 H 0.11 0.70 0.31 -0.55 8.40 8.97 2c1fA1 ASP 215 HA 0.04 0.15 0.90 -0.75 4.63 4.97 2c1fA1 ASP 215 HB2 0.11 -0.01 -0.07 -0.04 2.71 2.70 2c1fA1 ASP 215 HB3 0.21 -0.10 0.10 -0.04 2.70 2.88 2c1fA1 VAL 216 H 0.29 0.27 0.20 -0.55 8.24 8.46 2c1fA1 VAL 216 HA 0.11 0.30 1.10 -0.75 4.13 4.89 2c1fA1 VAL 216 HB 0.34 -0.01 0.12 -0.04 2.12 2.53 2c1fA1 VAL 216 HG13 0.16 0.01 0.06 -0.04 0.97 1.16 2c1fA1 VAL 216 HG23 0.15 0.01 -0.09 -0.04 0.95 0.98 2c1fA1 TYR 217 H -0.15 0.61 0.38 -0.55 8.29 8.57 2c1fA1 TYR 217 HA 0.12 0.14 0.73 -0.75 4.56 4.80 2c1fA1 TYR 217 HB2 0.12 0.08 0.10 -0.04 3.06 3.33 2c1fA1 TYR 217 HB3 0.14 0.07 -0.25 -0.04 2.98 2.90 2c1fA1 TYR 217 HD2 0.17 0.05 -0.44 -0.04 7.15 6.89 2c1fA1 TYR 217 HE2 0.23 -0.00 -0.20 -0.04 6.85 6.84 2c1fA1 THR 218 H 0.27 0.23 0.24 -0.55 8.28 8.47 2c1fA1 THR 218 HA 0.24 0.28 1.06 -0.75 4.39 5.21 2c1fA1 THR 218 HB 0.31 0.01 0.14 -0.04 4.32 4.74 2c1fA1 THR 218 HG23 0.31 -0.01 -0.03 -0.04 1.22 1.46 2c1fA1 THR 219 H 0.32 0.55 0.17 -0.55 8.28 8.77 2c1fA1 THR 219 HA 0.16 0.23 0.51 -0.75 4.39 4.53 2c1fA1 THR 219 HB 0.13 -0.02 0.01 -0.04 4.32 4.40 2c1fA1 THR 219 HG23 0.03 0.02 0.03 -0.04 1.22 1.26