============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 41 rings ring int. center anis. iso. PHE 20 1.000 2.904 22.726 23.601 -99.200 -91.000 HIS 29 0.900 7.118 26.367 13.360 -99.200 -91.000 TRP 33 1.040 8.732 16.934 14.927 -99.200 -91.000 TRP6 33 1.020 10.452 15.706 15.993 -99.200 -91.000 HIS 36 0.900 1.991 15.229 17.252 -99.200 -91.000 PHE 37 1.000 9.809 11.200 18.716 -99.200 -91.000 TYR 40 0.840 0.459 10.849 18.081 -99.200 -91.000 PHE 48 1.000 2.266 -3.014 26.578 -99.200 -91.000 PHE 60 1.000 -5.082 -13.055 33.343 -99.200 -91.000 PHE 71 1.000 2.674 -16.014 35.792 -99.200 -91.000 HIS 73 0.900 12.051 -16.830 37.839 -99.200 -91.000 TRP 81 1.040 9.684 -6.340 32.509 -99.200 -91.000 TRP6 81 1.020 7.785 -7.523 33.287 -99.200 -91.000 PHE 95 1.000 14.159 11.584 16.652 -99.200 -91.000 PHE 101 1.000 23.963 20.179 22.889 -99.200 -91.000 HIS 119 0.900 13.097 47.015 37.461 -99.200 -91.000 TRP 121 1.040 5.250 42.549 42.381 -99.200 -91.000 TRP6 121 1.020 5.402 43.474 44.549 -99.200 -91.000 TYR 122 0.840 8.970 48.519 37.113 -99.200 -91.000 TRP 123 1.040 8.304 41.887 32.911 -99.200 -91.000 TRP6 123 1.020 10.155 40.470 33.354 -99.200 -91.000 TYR 125 0.840 10.848 44.795 28.337 -99.200 -91.000 TYR 127 0.840 14.576 47.919 22.104 -99.200 -91.000 PHE 134 1.000 10.373 50.043 25.857 -99.200 -91.000 TYR 149 0.840 -2.472 46.027 24.067 -99.200 -91.000 TYR 154 0.840 -7.308 43.179 33.682 -99.200 -91.000 HIS 181 0.900 10.749 40.022 39.139 -99.200 -91.000 TRP 183 1.040 10.791 38.858 29.091 -99.200 -91.000 TRP6 183 1.020 11.062 38.163 26.853 -99.200 -91.000 PHE 188 1.000 7.986 35.253 20.102 -99.200 -91.000 TRP 203 1.040 18.764 31.689 20.112 -99.200 -91.000 TRP6 203 1.020 17.782 31.464 17.974 -99.200 -91.000 PHE 204 1.000 12.678 36.483 20.824 -99.200 -91.000 TYR 212 0.840 4.022 36.880 18.062 -99.200 -91.000 PHE 213 1.000 -1.165 39.697 24.454 -99.200 -91.000 HIS 224 0.900 4.394 34.864 39.929 -99.200 -91.000 TYR 226 0.840 -3.051 40.874 39.467 -99.200 -91.000 TYR 239 0.840 13.531 47.582 15.105 -99.200 -91.000 TRP 242 1.040 8.423 51.219 18.303 -99.200 -91.000 TRP6 242 1.020 10.493 50.409 19.136 -99.200 -91.000 PHE 250 1.000 8.987 54.787 24.851 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ar1B1 GLN 1 HA 0.07 -0.02 0.12 -0.75 4.36 3.77 1ar1B1 GLN 1 HB2 0.11 -0.05 -0.02 -0.04 2.15 2.15 1ar1B1 GLN 1 HB3 0.16 -0.24 0.09 -0.04 2.02 1.99 1ar1B1 GLN 1 HG2 0.25 -0.03 0.03 -0.04 2.40 2.61 1ar1B1 GLN 1 HG3 0.16 0.01 0.06 -0.04 2.39 2.58 1ar1B1 GLN 1 HE21 0.15 0.12 0.09 -0.04 6.97 7.29 1ar1B1 GLN 1 HE22 0.17 -0.03 0.09 -0.04 7.69 7.88 1ar1B1 ASP 2 H 0.08 0.05 0.04 -0.55 8.40 8.02 1ar1B1 ASP 2 HA 0.03 0.17 0.50 -0.75 4.63 4.57 1ar1B1 ASP 2 HB2 0.04 0.00 0.14 -0.04 2.71 2.85 1ar1B1 ASP 2 HB3 0.04 -0.06 0.05 -0.04 2.70 2.69 1ar1B1 VAL 3 H 0.09 0.05 0.01 -0.55 8.24 7.84 1ar1B1 VAL 3 HA 0.05 0.10 0.47 -0.75 4.13 4.00 1ar1B1 VAL 3 HB 0.08 0.00 0.07 -0.04 2.12 2.23 1ar1B1 VAL 3 HG13 0.21 -0.02 0.05 -0.04 0.97 1.16 1ar1B1 VAL 3 HG23 0.11 0.02 -0.04 -0.04 0.95 1.00 1ar1B1 LEU 4 H 0.11 0.03 -0.33 -0.55 8.37 7.63 1ar1B1 LEU 4 HA 0.02 0.02 0.41 -0.75 4.35 4.05 1ar1B1 LEU 4 HB2 0.02 0.17 0.10 -0.04 1.64 1.89 1ar1B1 LEU 4 HB3 -0.03 -0.00 -0.00 -0.04 1.64 1.56 1ar1B1 LEU 4 HG 0.17 -0.13 -0.02 -0.04 1.64 1.61 1ar1B1 LEU 4 HD13 -0.16 0.03 -0.05 -0.04 0.93 0.70 1ar1B1 LEU 4 HD23 -0.11 -0.01 -0.19 -0.04 0.89 0.54 1ar1B1 GLY 5 H 0.02 0.47 -0.21 -0.55 8.43 8.16 1ar1B1 GLY 5 HA2 -0.01 0.29 0.88 -0.51 4.01 4.66 1ar1B1 GLY 5 HA3 0.01 0.06 0.22 -0.51 4.01 3.79 1ar1B1 ASP 6 H -0.02 0.23 0.14 -0.55 8.40 8.19 1ar1B1 ASP 6 HA -0.03 0.06 0.32 -0.75 4.63 4.23 1ar1B1 ASP 6 HB2 -0.01 0.08 -0.17 -0.04 2.71 2.57 1ar1B1 ASP 6 HB3 -0.01 -0.03 0.14 -0.04 2.70 2.75 1ar1B1 LEU 7 H -0.04 0.10 -0.40 -0.55 8.37 7.48 1ar1B1 LEU 7 HA -0.03 0.11 0.55 -0.75 4.35 4.22 1ar1B1 LEU 7 HB2 -0.07 0.00 -0.10 -0.04 1.64 1.44 1ar1B1 LEU 7 HB3 -0.08 -0.04 -0.08 -0.04 1.64 1.41 1ar1B1 LEU 7 HG -0.03 0.04 -0.36 -0.04 1.64 1.26 1ar1B1 LEU 7 HD13 -0.04 -0.00 -0.13 -0.04 0.93 0.72 1ar1B1 LEU 7 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.81 1ar1B1 PRO 8 HA -0.05 0.11 0.67 -0.51 4.44 4.66 1ar1B1 PRO 8 HB2 -0.05 0.02 -0.01 -0.04 2.28 2.21 1ar1B1 PRO 8 HB3 -0.03 0.04 0.09 -0.04 2.02 2.08 1ar1B1 PRO 8 HG2 -0.08 -0.02 0.20 -0.04 2.03 2.09 1ar1B1 PRO 8 HG3 -0.03 0.05 0.10 -0.04 2.03 2.11 1ar1B1 PRO 8 HD2 -0.05 0.02 0.05 -0.04 3.68 3.66 1ar1B1 PRO 8 HD3 -0.03 0.21 0.17 -0.04 3.65 3.96 1ar1B1 VAL 9 H -0.06 0.16 0.13 -0.55 8.24 7.93 1ar1B1 VAL 9 HA -0.23 0.07 0.80 -0.75 4.13 4.02 1ar1B1 VAL 9 HB 0.01 -0.02 0.17 -0.04 2.12 2.24 1ar1B1 VAL 9 HG13 0.05 0.00 -0.22 -0.04 0.97 0.77 1ar1B1 VAL 9 HG23 0.02 0.00 -0.02 -0.04 0.95 0.92 1ar1B1 ILE 10 H -0.45 0.46 0.27 -0.55 8.25 7.99 1ar1B1 ILE 10 HA -0.07 0.18 0.80 -0.75 4.18 4.33 1ar1B1 ILE 10 HB -0.46 -0.10 0.08 -0.04 1.89 1.38 1ar1B1 ILE 10 HG12 -0.31 0.00 -0.09 -0.04 1.49 1.05 1ar1B1 ILE 10 HG13 -0.02 0.03 -0.12 -0.04 1.21 1.07 1ar1B1 ILE 10 HG23 0.15 -0.00 -0.16 -0.04 0.93 0.87 1ar1B1 ILE 10 HD13 -0.04 0.01 -0.30 -0.04 0.88 0.51 1ar1B1 GLY 11 H -0.21 0.18 0.16 -0.55 8.43 8.01 1ar1B1 GLY 11 HA2 0.05 0.06 0.51 -0.51 4.01 4.12 1ar1B1 GLY 11 HA3 0.07 -0.10 0.48 -0.51 4.01 3.95 1ar1B1 LYS 12 H 0.04 0.63 0.32 -0.55 8.42 8.85 1ar1B1 LYS 12 HA 0.22 0.09 0.76 -0.75 4.32 4.63 1ar1B1 LYS 12 HB2 0.31 -0.04 -0.35 -0.04 1.87 1.75 1ar1B1 LYS 12 HB3 0.09 0.08 -0.14 -0.04 1.79 1.79 1ar1B1 LYS 12 HG2 0.08 0.29 -0.15 -0.04 1.46 1.64 1ar1B1 LYS 12 HG3 0.20 -0.08 -0.05 -0.04 1.46 1.49 1ar1B1 LYS 12 HD2 0.11 0.00 -0.11 -0.04 1.69 1.66 1ar1B1 LYS 12 HD3 0.07 0.05 -0.08 -0.04 1.68 1.68 1ar1B1 LYS 12 HE2 0.06 0.01 -0.17 -0.04 2.99 2.85 1ar1B1 LYS 12 HE3 0.23 -0.02 -0.12 -0.04 2.99 3.04 1ar1B1 PRO 13 HA 0.01 0.05 0.48 -0.51 4.44 4.47 1ar1B1 PRO 13 HB2 -0.02 0.05 -0.03 -0.04 2.28 2.24 1ar1B1 PRO 13 HB3 -0.02 0.01 0.06 -0.04 2.02 2.04 1ar1B1 PRO 13 HG2 -0.02 0.02 -0.03 -0.04 2.03 1.96 1ar1B1 PRO 13 HG3 -0.04 0.04 -0.01 -0.04 2.03 1.98 1ar1B1 PRO 13 HD2 0.05 0.10 0.17 -0.04 3.68 3.96 1ar1B1 PRO 13 HD3 0.02 0.11 0.06 -0.04 3.65 3.79 1ar1B1 VAL 14 H -0.00 0.17 0.18 -0.55 8.24 8.03 1ar1B1 VAL 14 HA 0.01 0.18 0.86 -0.75 4.13 4.42 1ar1B1 VAL 14 HB 0.00 -0.06 0.00 -0.04 2.12 2.02 1ar1B1 VAL 14 HG13 0.01 0.03 0.02 -0.04 0.97 0.99 1ar1B1 VAL 14 HG23 0.01 0.03 -0.05 -0.04 0.95 0.90 1ar1B1 ASN 15 H 0.00 0.14 0.11 -0.55 8.53 8.23 1ar1B1 ASN 15 HA -0.01 0.06 0.47 -0.75 4.76 4.53 1ar1B1 ASN 15 HB2 -0.00 0.01 0.12 -0.04 2.88 2.96 1ar1B1 ASN 15 HB3 -0.00 0.02 0.09 -0.04 2.79 2.85 1ar1B1 ASN 15 HD21 -0.01 0.00 -0.01 -0.04 7.03 6.98 1ar1B1 ASN 15 HD22 -0.00 -0.00 -0.01 -0.04 7.74 7.68 1ar1B1 GLY 16 H -0.02 0.14 0.21 -0.55 8.43 8.21 1ar1B1 GLY 16 HA2 -0.02 0.01 0.33 -0.51 4.01 3.83 1ar1B1 GLY 16 HA3 -0.01 0.05 0.38 -0.51 4.01 3.92 1ar1B1 GLY 17 H -0.02 0.32 -0.39 -0.55 8.43 7.80 1ar1B1 GLY 17 HA2 -0.02 0.00 0.36 -0.51 4.01 3.85 1ar1B1 GLY 17 HA3 -0.02 0.03 0.24 -0.51 4.01 3.75 1ar1B1 MET 18 H -0.03 0.00 0.21 -0.55 8.47 8.10 1ar1B1 MET 18 HA -0.07 0.22 0.89 -0.75 4.52 4.81 1ar1B1 MET 18 HB2 -0.03 -0.04 -0.00 -0.04 2.15 2.04 1ar1B1 MET 18 HB3 -0.05 -0.02 0.08 -0.04 2.03 2.01 1ar1B1 MET 18 HG2 -0.03 0.04 -0.09 -0.04 2.63 2.50 1ar1B1 MET 18 HG3 -0.02 0.09 -0.07 -0.04 2.56 2.51 1ar1B1 MET 18 HE3 -0.01 0.00 -0.00 -0.04 2.10 2.05 1ar1B1 ASN 19 H -0.06 -0.05 0.11 -0.55 8.53 7.98 1ar1B1 ASN 19 HA -0.24 0.24 0.95 -0.75 4.76 4.96 1ar1B1 ASN 19 HB2 -0.00 0.04 0.06 -0.04 2.88 2.94 1ar1B1 ASN 19 HB3 0.02 -0.09 0.17 -0.04 2.79 2.85 1ar1B1 ASN 19 HD21 0.01 0.02 -0.04 -0.04 7.03 6.98 1ar1B1 ASN 19 HD22 0.01 0.01 -0.00 -0.04 7.74 7.72 1ar1B1 PHE 20 H 0.03 0.08 0.09 -0.55 8.34 7.98 1ar1B1 PHE 20 HA -0.02 0.08 0.39 -0.75 4.62 4.32 1ar1B1 PHE 20 HB2 -0.01 -0.01 0.04 -0.04 3.15 3.13 1ar1B1 PHE 20 HB3 -0.03 0.05 0.08 -0.04 3.06 3.12 1ar1B1 PHE 20 HD2 -0.01 -0.02 0.03 -0.04 7.28 7.24 1ar1B1 PHE 20 HE2 -0.00 0.01 -0.03 -0.04 7.38 7.31 1ar1B1 PHE 20 HZ 0.00 0.01 -0.04 -0.04 7.32 7.25 1ar1B1 GLN 21 H 0.17 0.04 0.03 -0.55 8.47 8.17 1ar1B1 GLN 21 HA 0.05 0.19 0.55 -0.75 4.36 4.39 1ar1B1 GLN 21 HB2 0.03 -0.11 -0.02 -0.04 2.15 2.01 1ar1B1 GLN 21 HB3 0.02 0.05 -0.04 -0.04 2.02 2.00 1ar1B1 GLN 21 HG2 0.03 0.20 -0.17 -0.04 2.40 2.42 1ar1B1 GLN 21 HG3 0.02 -0.01 -0.14 -0.04 2.39 2.23 1ar1B1 GLN 21 HE21 -0.01 0.06 -0.16 -0.04 6.97 6.82 1ar1B1 GLN 21 HE22 0.00 -0.01 -0.18 -0.04 7.69 7.47 1ar1B1 PRO 22 HA 0.03 -0.02 0.37 -0.51 4.44 4.31 1ar1B1 PRO 22 HB2 0.08 -0.06 -0.04 -0.04 2.28 2.22 1ar1B1 PRO 22 HB3 0.05 0.05 -0.00 -0.04 2.02 2.07 1ar1B1 PRO 22 HG2 0.03 0.12 0.07 -0.04 2.03 2.22 1ar1B1 PRO 22 HG3 0.04 0.03 0.07 -0.04 2.03 2.12 1ar1B1 PRO 22 HD2 0.04 0.10 0.15 -0.04 3.68 3.93 1ar1B1 PRO 22 HD3 0.04 0.16 0.20 -0.04 3.65 4.00 1ar1B1 ALA 23 H -0.05 0.07 0.13 -0.55 8.40 8.01 1ar1B1 ALA 23 HA -0.17 0.06 0.46 -0.75 4.34 3.94 1ar1B1 ALA 23 HB3 -0.46 -0.01 -0.03 -0.04 1.41 0.86 1ar1B1 SER 24 H -0.08 0.55 0.36 -0.55 8.46 8.75 1ar1B1 SER 24 HA -0.03 0.17 0.94 -0.75 4.49 4.82 1ar1B1 SER 24 HB2 0.06 0.03 0.01 -0.04 3.95 4.01 1ar1B1 SER 24 HB3 0.01 -0.15 0.16 -0.04 3.93 3.91 1ar1B1 SER 25 H -0.18 0.20 0.16 -0.55 8.46 8.09 1ar1B1 SER 25 HA -0.13 0.36 0.78 -0.75 4.49 4.75 1ar1B1 SER 25 HB2 -0.22 0.00 0.33 -0.04 3.95 4.02 1ar1B1 SER 25 HB3 -0.33 0.04 -0.04 -0.04 3.93 3.55 1ar1B1 PRO 26 HA 0.15 0.09 0.53 -0.51 4.44 4.70 1ar1B1 PRO 26 HB2 0.08 0.06 0.13 -0.04 2.28 2.51 1ar1B1 PRO 26 HB3 0.09 0.07 0.11 -0.04 2.02 2.24 1ar1B1 PRO 26 HG2 0.15 0.08 0.07 -0.04 2.03 2.29 1ar1B1 PRO 26 HG3 0.07 0.06 0.06 -0.04 2.03 2.18 1ar1B1 PRO 26 HD2 -0.06 0.04 0.32 -0.04 3.68 3.94 1ar1B1 PRO 26 HD3 -0.01 0.25 0.19 -0.04 3.65 4.04 1ar1B1 LEU 27 H -0.14 0.19 -0.09 -0.55 8.37 7.79 1ar1B1 LEU 27 HA -0.04 0.05 0.32 -0.75 4.35 3.93 1ar1B1 LEU 27 HB2 -0.20 0.20 0.07 -0.04 1.64 1.67 1ar1B1 LEU 27 HB3 -0.15 0.08 0.07 -0.04 1.64 1.61 1ar1B1 LEU 27 HG -0.53 -0.15 0.14 -0.04 1.64 1.05 1ar1B1 LEU 27 HD13 -0.73 0.05 0.11 -0.04 0.93 0.32 1ar1B1 LEU 27 HD23 -0.12 -0.00 -0.03 -0.04 0.89 0.69 1ar1B1 ALA 28 H -0.12 0.08 -0.33 -0.55 8.40 7.49 1ar1B1 ALA 28 HA -0.14 0.09 0.36 -0.75 4.34 3.89 1ar1B1 ALA 28 HB3 -0.17 -0.01 -0.00 -0.04 1.41 1.18 1ar1B1 HIS 29 H -0.05 0.42 -0.29 -0.55 8.41 7.95 1ar1B1 HIS 29 HA 0.00 0.01 0.44 -0.75 4.63 4.33 1ar1B1 HIS 29 HB2 -0.02 0.23 0.26 -0.04 3.26 3.70 1ar1B1 HIS 29 HB3 -0.01 -0.03 0.01 -0.04 3.20 3.12 1ar1B1 HIS 29 HD2 -0.02 -0.02 -0.18 -0.04 6.97 6.71 1ar1B1 HIS 29 HE1 0.01 0.01 -0.03 -0.04 7.75 7.70 1ar1B1 ASP 30 H 0.08 0.54 0.05 -0.55 8.40 8.52 1ar1B1 ASP 30 HA 0.07 0.00 0.41 -0.75 4.63 4.36 1ar1B1 ASP 30 HB2 0.04 0.10 0.21 -0.04 2.71 3.02 1ar1B1 ASP 30 HB3 0.08 -0.02 0.04 -0.04 2.70 2.75 1ar1B1 GLN 31 H 0.01 0.76 -0.06 -0.55 8.47 8.64 1ar1B1 GLN 31 HA 0.05 -0.03 0.34 -0.75 4.36 3.97 1ar1B1 GLN 31 HB2 -0.05 0.06 0.14 -0.04 2.15 2.26 1ar1B1 GLN 31 HB3 -0.12 0.06 0.21 -0.04 2.02 2.13 1ar1B1 GLN 31 HG2 -0.12 -0.09 -0.01 -0.04 2.40 2.14 1ar1B1 GLN 31 HG3 -0.11 0.03 0.01 -0.04 2.39 2.27 1ar1B1 GLN 31 HE21 -1.90 -0.04 -0.09 -0.04 6.97 4.91 1ar1B1 GLN 31 HE22 -0.44 -0.04 -0.12 -0.04 7.69 7.06 1ar1B1 GLN 32 H -0.08 0.76 -0.13 -0.55 8.47 8.48 1ar1B1 GLN 32 HA -0.31 -0.01 0.41 -0.75 4.36 3.70 1ar1B1 GLN 32 HB2 -0.03 0.09 0.13 -0.04 2.15 2.30 1ar1B1 GLN 32 HB3 -0.04 -0.09 0.09 -0.04 2.02 1.94 1ar1B1 GLN 32 HG2 -0.77 -0.09 0.02 -0.04 2.40 1.52 1ar1B1 GLN 32 HG3 -0.27 0.33 0.15 -0.04 2.39 2.56 1ar1B1 GLN 32 HE21 -0.01 0.63 -0.06 -0.04 6.97 7.48 1ar1B1 GLN 32 HE22 -0.18 -0.06 -0.05 -0.04 7.69 7.36 1ar1B1 TRP 33 H 0.26 0.54 -0.31 -0.55 7.97 7.91 1ar1B1 TRP 33 HA 0.02 0.02 0.58 -0.75 4.62 4.49 1ar1B1 TRP 33 HB2 0.00 0.03 0.14 -0.04 3.23 3.36 1ar1B1 TRP 33 HB3 0.00 0.17 0.31 -0.04 3.23 3.66 1ar1B1 TRP 33 HD1 -0.03 0.00 0.02 -0.04 7.22 7.16 1ar1B1 TRP 33 HE1 -0.11 -0.01 -0.02 -0.04 10.20 10.02 1ar1B1 TRP 33 HE3 -0.00 0.04 0.01 -0.04 7.59 7.60 1ar1B1 TRP 33 HZ2 -0.55 -0.00 -0.02 -0.04 7.44 6.83 1ar1B1 TRP 33 HZ3 -0.09 0.00 -0.03 -0.04 7.13 6.97 1ar1B1 TRP 33 HH2 -1.48 0.01 -0.01 -0.04 7.19 5.67 1ar1B1 LEU 34 H 0.53 0.80 0.16 -0.55 8.37 9.32 1ar1B1 LEU 34 HA -0.14 -0.04 0.38 -0.75 4.35 3.80 1ar1B1 LEU 34 HB2 0.52 0.02 0.08 -0.04 1.64 2.23 1ar1B1 LEU 34 HB3 0.22 0.13 0.12 -0.04 1.64 2.06 1ar1B1 LEU 34 HG 0.15 -0.02 -0.18 -0.04 1.64 1.56 1ar1B1 LEU 34 HD13 0.41 -0.03 0.02 -0.04 0.93 1.29 1ar1B1 LEU 34 HD23 0.21 0.01 -0.01 -0.04 0.89 1.06 1ar1B1 ASP 35 H 0.04 0.57 -0.37 -0.55 8.40 8.10 1ar1B1 ASP 35 HA 0.03 -0.00 0.36 -0.75 4.63 4.26 1ar1B1 ASP 35 HB2 0.01 0.12 0.10 -0.04 2.71 2.89 1ar1B1 ASP 35 HB3 0.11 0.08 0.09 -0.04 2.70 2.94 1ar1B1 HIS 36 H 0.02 0.47 -0.21 -0.55 8.41 8.14 1ar1B1 HIS 36 HA -0.13 -0.02 0.47 -0.75 4.63 4.20 1ar1B1 HIS 36 HB2 -0.11 0.13 0.25 -0.04 3.26 3.49 1ar1B1 HIS 36 HB3 -0.35 0.10 0.22 -0.04 3.20 3.13 1ar1B1 HIS 36 HD2 -0.13 -0.01 0.06 -0.04 6.97 6.85 1ar1B1 HIS 36 HE1 -0.51 -0.02 -0.01 -0.04 7.75 7.17 1ar1B1 PHE 37 H -0.39 0.69 -0.13 -0.55 8.34 7.96 1ar1B1 PHE 37 HA -0.59 -0.01 0.43 -0.75 4.62 3.69 1ar1B1 PHE 37 HB2 -1.60 0.01 0.07 -0.04 3.15 1.58 1ar1B1 PHE 37 HB3 -0.78 0.15 0.23 -0.04 3.06 2.61 1ar1B1 PHE 37 HD2 -0.36 0.01 0.05 -0.04 7.28 6.93 1ar1B1 PHE 37 HE2 -0.05 0.01 -0.04 -0.04 7.38 7.26 1ar1B1 PHE 37 HZ -0.02 -0.00 -0.11 -0.04 7.32 7.15 1ar1B1 VAL 38 H -0.21 0.70 0.03 -0.55 8.24 8.21 1ar1B1 VAL 38 HA -0.50 -0.06 0.29 -0.75 4.13 3.10 1ar1B1 VAL 38 HB -0.09 0.15 0.13 -0.04 2.12 2.27 1ar1B1 VAL 38 HG13 -0.09 -0.03 -0.03 -0.04 0.97 0.78 1ar1B1 VAL 38 HG23 -0.07 0.02 0.09 -0.04 0.95 0.96 1ar1B1 LEU 39 H -0.19 0.48 -0.50 -0.55 8.37 7.62 1ar1B1 LEU 39 HA -0.06 -0.03 0.39 -0.75 4.35 3.91 1ar1B1 LEU 39 HB2 -0.04 0.10 0.13 -0.04 1.64 1.79 1ar1B1 LEU 39 HB3 -0.21 0.16 0.22 -0.04 1.64 1.78 1ar1B1 LEU 39 HG 0.08 -0.05 -0.15 -0.04 1.64 1.48 1ar1B1 LEU 39 HD13 -0.00 -0.02 0.04 -0.04 0.93 0.91 1ar1B1 LEU 39 HD23 0.05 -0.01 0.00 -0.04 0.89 0.89 1ar1B1 TYR 40 H -0.18 0.59 -0.03 -0.55 8.29 8.12 1ar1B1 TYR 40 HA -0.16 -0.02 0.36 -0.75 4.56 3.99 1ar1B1 TYR 40 HB2 -0.26 0.19 0.25 -0.04 3.06 3.20 1ar1B1 TYR 40 HB3 -0.15 -0.07 0.05 -0.04 2.98 2.78 1ar1B1 TYR 40 HD2 -0.16 -0.05 -0.05 -0.04 7.15 6.85 1ar1B1 TYR 40 HE2 -0.02 -0.01 -0.00 -0.04 6.85 6.77 1ar1B1 ILE 41 H -0.21 0.44 -0.12 -0.55 8.25 7.81 1ar1B1 ILE 41 HA -0.11 -0.01 0.35 -0.75 4.18 3.66 1ar1B1 ILE 41 HB -0.27 0.13 0.17 -0.04 1.89 1.88 1ar1B1 ILE 41 HG12 -0.23 -0.05 0.04 -0.04 1.49 1.21 1ar1B1 ILE 41 HG13 -0.55 0.16 0.04 -0.04 1.21 0.81 1ar1B1 ILE 41 HG23 -0.12 -0.02 -0.09 -0.04 0.93 0.66 1ar1B1 ILE 41 HD13 -0.58 -0.01 -0.01 -0.04 0.88 0.23 1ar1B1 ILE 42 H -0.10 0.68 -0.03 -0.55 8.25 8.25 1ar1B1 ILE 42 HA -0.04 -0.02 0.47 -0.75 4.18 3.83 1ar1B1 ILE 42 HB -0.03 -0.06 0.10 -0.04 1.89 1.85 1ar1B1 ILE 42 HG12 -0.04 -0.05 -0.00 -0.04 1.49 1.36 1ar1B1 ILE 42 HG13 -0.05 0.29 0.23 -0.04 1.21 1.64 1ar1B1 ILE 42 HG23 -0.06 0.01 0.04 -0.04 0.93 0.88 1ar1B1 ILE 42 HD13 -0.02 -0.03 -0.15 -0.04 0.88 0.64 1ar1B1 THR 43 H -0.04 0.62 -0.17 -0.55 8.28 8.14 1ar1B1 THR 43 HA -0.03 0.04 0.58 -0.75 4.39 4.23 1ar1B1 THR 43 HB -0.10 0.07 0.13 -0.04 4.32 4.37 1ar1B1 THR 43 HG23 -0.07 -0.03 -0.03 -0.04 1.22 1.05 1ar1B1 ALA 44 H -0.07 0.74 -0.01 -0.55 8.40 8.51 1ar1B1 ALA 44 HA -0.06 -0.01 0.43 -0.75 4.34 3.95 1ar1B1 ALA 44 HB3 -0.07 0.04 0.17 -0.04 1.41 1.51 1ar1B1 VAL 45 H -0.02 0.69 0.03 -0.55 8.24 8.39 1ar1B1 VAL 45 HA 0.09 -0.04 0.31 -0.75 4.13 3.74 1ar1B1 VAL 45 HB -0.00 0.10 0.16 -0.04 2.12 2.33 1ar1B1 VAL 45 HG13 0.05 -0.02 -0.09 -0.04 0.97 0.87 1ar1B1 VAL 45 HG23 -0.01 0.07 0.07 -0.04 0.95 1.03 1ar1B1 THR 46 H -0.00 0.53 -0.36 -0.55 8.28 7.91 1ar1B1 THR 46 HA 0.00 -0.04 0.37 -0.75 4.39 3.96 1ar1B1 THR 46 HB -0.02 0.10 0.21 -0.04 4.32 4.57 1ar1B1 THR 46 HG23 -0.02 -0.03 -0.04 -0.04 1.22 1.10 1ar1B1 ILE 47 H 0.01 0.72 -0.11 -0.55 8.25 8.33 1ar1B1 ILE 47 HA 0.00 -0.01 0.39 -0.75 4.18 3.81 1ar1B1 ILE 47 HB 0.02 0.08 0.17 -0.04 1.89 2.11 1ar1B1 ILE 47 HG12 -0.03 0.54 0.17 -0.04 1.49 2.13 1ar1B1 ILE 47 HG13 -0.05 -0.10 -0.02 -0.04 1.21 1.00 1ar1B1 ILE 47 HG23 0.01 -0.04 -0.01 -0.04 0.93 0.85 1ar1B1 ILE 47 HD13 -0.03 -0.03 0.00 -0.04 0.88 0.77 1ar1B1 PHE 48 H 0.17 0.74 -0.07 -0.55 8.34 8.63 1ar1B1 PHE 48 HA -0.01 -0.02 0.38 -0.75 4.62 4.21 1ar1B1 PHE 48 HB2 -0.02 0.02 0.08 -0.04 3.15 3.20 1ar1B1 PHE 48 HB3 -0.02 0.17 0.24 -0.04 3.06 3.41 1ar1B1 PHE 48 HD2 0.00 0.01 0.04 -0.04 7.28 7.29 1ar1B1 PHE 48 HE2 0.04 -0.00 -0.01 -0.04 7.38 7.36 1ar1B1 PHE 48 HZ 0.08 -0.01 -0.02 -0.04 7.32 7.32 1ar1B1 VAL 49 H 0.01 0.57 0.04 -0.55 8.24 8.31 1ar1B1 VAL 49 HA -0.38 -0.05 0.37 -0.75 4.13 3.32 1ar1B1 VAL 49 HB -0.14 -0.05 0.10 -0.04 2.12 1.98 1ar1B1 VAL 49 HG13 -0.06 0.07 0.08 -0.04 0.97 1.01 1ar1B1 VAL 49 HG23 -0.05 0.05 -0.11 -0.04 0.95 0.80 1ar1B1 CYS 50 H -0.03 0.45 -0.48 -0.55 8.50 7.89 1ar1B1 CYS 50 HA -0.04 -0.02 0.47 -0.75 4.58 4.24 1ar1B1 CYS 50 HB2 -0.02 0.36 0.22 -0.04 2.97 3.49 1ar1B1 CYS 50 HB3 -0.01 0.04 0.11 -0.04 2.97 3.06 1ar1B1 LEU 51 H -0.04 0.61 -0.14 -0.55 8.37 8.25 1ar1B1 LEU 51 HA -0.01 0.02 0.52 -0.75 4.35 4.13 1ar1B1 LEU 51 HB2 0.01 0.18 0.28 -0.04 1.64 2.07 1ar1B1 LEU 51 HB3 0.02 -0.09 0.01 -0.04 1.64 1.54 1ar1B1 LEU 51 HG 0.05 0.29 0.04 -0.04 1.64 1.97 1ar1B1 LEU 51 HD13 0.09 -0.03 -0.01 -0.04 0.93 0.94 1ar1B1 LEU 51 HD23 0.01 -0.02 -0.01 -0.04 0.89 0.82 1ar1B1 LEU 52 H -0.20 0.54 0.11 -0.55 8.37 8.28 1ar1B1 LEU 52 HA -0.05 -0.01 0.39 -0.75 4.35 3.93 1ar1B1 LEU 52 HB2 -0.23 0.11 0.17 -0.04 1.64 1.64 1ar1B1 LEU 52 HB3 -0.11 -0.03 0.03 -0.04 1.64 1.49 1ar1B1 LEU 52 HG -0.75 0.15 0.03 -0.04 1.64 1.02 1ar1B1 LEU 52 HD13 -0.54 -0.01 -0.02 -0.04 0.93 0.32 1ar1B1 LEU 52 HD23 -0.08 -0.02 0.02 -0.04 0.89 0.77 1ar1B1 LEU 53 H -0.08 0.58 -0.31 -0.55 8.37 8.02 1ar1B1 LEU 53 HA -0.01 -0.02 0.36 -0.75 4.35 3.94 1ar1B1 LEU 53 HB2 -0.04 0.16 0.12 -0.04 1.64 1.85 1ar1B1 LEU 53 HB3 -0.02 -0.06 -0.01 -0.04 1.64 1.51 1ar1B1 LEU 53 HG -0.07 0.24 0.11 -0.04 1.64 1.87 1ar1B1 LEU 53 HD13 -0.04 -0.02 -0.02 -0.04 0.93 0.80 1ar1B1 LEU 53 HD23 -0.03 -0.03 -0.00 -0.04 0.89 0.78 1ar1B1 LEU 54 H -0.03 0.46 -0.19 -0.55 8.37 8.07 1ar1B1 LEU 54 HA -0.01 -0.01 0.48 -0.75 4.35 4.05 1ar1B1 LEU 54 HB2 -0.02 0.24 0.32 -0.04 1.64 2.14 1ar1B1 LEU 54 HB3 -0.02 -0.05 0.04 -0.04 1.64 1.58 1ar1B1 LEU 54 HG -0.02 -0.07 0.12 -0.04 1.64 1.64 1ar1B1 LEU 54 HD13 -0.01 0.00 0.03 -0.04 0.93 0.91 1ar1B1 LEU 54 HD23 -0.01 -0.01 0.02 -0.04 0.89 0.84 1ar1B1 ILE 55 H -0.01 0.59 -0.22 -0.55 8.25 8.06 1ar1B1 ILE 55 HA -0.06 -0.01 0.49 -0.75 4.18 3.84 1ar1B1 ILE 55 HB 0.03 0.17 0.21 -0.04 1.89 2.25 1ar1B1 ILE 55 HG12 -0.03 -0.04 0.01 -0.04 1.49 1.39 1ar1B1 ILE 55 HG13 -0.01 0.08 -0.03 -0.04 1.21 1.21 1ar1B1 ILE 55 HG23 -0.03 -0.02 -0.12 -0.04 0.93 0.73 1ar1B1 ILE 55 HD13 0.02 -0.02 -0.07 -0.04 0.88 0.77 1ar1B1 CYS 56 H 0.09 0.64 0.04 -0.55 8.50 8.71 1ar1B1 CYS 56 HA 0.59 -0.02 0.29 -0.75 4.58 4.68 1ar1B1 CYS 56 HB2 0.09 0.16 0.15 -0.04 2.97 3.33 1ar1B1 CYS 56 HB3 0.15 -0.03 -0.01 -0.04 2.97 3.04 1ar1B1 ILE 57 H 0.02 0.44 -0.43 -0.55 8.25 7.74 1ar1B1 ILE 57 HA 0.03 0.01 0.40 -0.75 4.18 3.86 1ar1B1 ILE 57 HB -0.01 0.14 0.16 -0.04 1.89 2.15 1ar1B1 ILE 57 HG12 0.01 -0.08 0.00 -0.04 1.49 1.38 1ar1B1 ILE 57 HG13 0.01 0.39 0.09 -0.04 1.21 1.66 1ar1B1 ILE 57 HG23 -0.00 -0.03 -0.06 -0.04 0.93 0.79 1ar1B1 ILE 57 HD13 -0.01 -0.04 -0.04 -0.04 0.88 0.76 1ar1B1 VAL 58 H -0.05 0.46 -0.04 -0.55 8.24 8.07 1ar1B1 VAL 58 HA -0.04 0.09 0.68 -0.75 4.13 4.11 1ar1B1 VAL 58 HB -0.07 -0.04 0.00 -0.04 2.12 1.97 1ar1B1 VAL 58 HG13 -0.03 -0.02 0.02 -0.04 0.97 0.90 1ar1B1 VAL 58 HG23 -0.07 0.15 0.22 -0.04 0.95 1.21 1ar1B1 ARG 59 H -0.24 0.69 0.17 -0.55 8.46 8.53 1ar1B1 ARG 59 HA -0.21 0.13 0.66 -0.75 4.34 4.18 1ar1B1 ARG 59 HB2 -0.31 -0.06 0.07 -0.04 1.90 1.56 1ar1B1 ARG 59 HB3 -0.79 0.05 0.04 -0.04 1.80 1.06 1ar1B1 ARG 59 HG2 -0.45 -0.06 -0.01 -0.04 1.67 1.11 1ar1B1 ARG 59 HG3 -0.84 0.02 -0.02 -0.04 1.67 0.79 1ar1B1 ARG 59 HD2 -0.16 0.06 0.09 -0.04 3.22 3.17 1ar1B1 ARG 59 HD3 -0.14 -0.04 0.02 -0.04 3.22 3.02 1ar1B1 PHE 60 H -0.06 0.33 -0.33 -0.55 8.34 7.72 1ar1B1 PHE 60 HA 0.01 0.25 1.09 -0.75 4.62 5.22 1ar1B1 PHE 60 HB2 0.01 0.13 0.15 -0.04 3.15 3.40 1ar1B1 PHE 60 HB3 0.01 -0.06 0.17 -0.04 3.06 3.14 1ar1B1 PHE 60 HD2 0.03 0.02 -0.04 -0.04 7.28 7.24 1ar1B1 PHE 60 HE2 0.05 -0.03 -0.08 -0.04 7.38 7.28 1ar1B1 PHE 60 HZ 0.05 -0.04 -0.06 -0.04 7.32 7.23 1ar1B1 ASN 61 H 0.04 0.16 -0.18 -0.55 8.53 8.00 1ar1B1 ASN 61 HA 0.06 0.11 0.58 -0.75 4.76 4.75 1ar1B1 ASN 61 HB2 0.02 -0.13 0.15 -0.04 2.88 2.88 1ar1B1 ASN 61 HB3 0.02 0.22 0.18 -0.04 2.79 3.17 1ar1B1 ASN 61 HD21 0.00 0.09 -0.03 -0.04 7.03 7.04 1ar1B1 ASN 61 HD22 0.01 -0.09 -0.00 -0.04 7.74 7.62 1ar1B1 ARG 62 H 0.03 0.11 0.16 -0.55 8.46 8.21 1ar1B1 ARG 62 HA 0.03 0.32 0.33 -0.75 4.34 4.27 1ar1B1 ARG 62 HB2 0.02 -0.03 0.17 -0.04 1.90 2.02 1ar1B1 ARG 62 HB3 0.01 -0.04 0.02 -0.04 1.80 1.75 1ar1B1 ARG 62 HG2 0.01 0.06 0.08 -0.04 1.67 1.78 1ar1B1 ARG 62 HG3 0.01 0.02 0.08 -0.04 1.67 1.74 1ar1B1 ARG 62 HD2 0.00 0.01 0.02 -0.04 3.22 3.22 1ar1B1 ARG 62 HD3 0.01 -0.04 0.02 -0.04 3.22 3.17 1ar1B1 ARG 63 H 0.02 -0.01 -0.30 -0.55 8.46 7.62 1ar1B1 ARG 63 HA 0.01 0.08 0.30 -0.75 4.34 3.97 1ar1B1 ARG 63 HB2 0.01 -0.05 0.04 -0.04 1.90 1.86 1ar1B1 ARG 63 HB3 0.01 -0.00 -0.02 -0.04 1.80 1.74 1ar1B1 ARG 63 HG2 0.00 -0.02 -0.04 -0.04 1.67 1.57 1ar1B1 ARG 63 HG3 0.00 0.06 -0.09 -0.04 1.67 1.60 1ar1B1 ARG 63 HD2 0.00 -0.01 0.01 -0.04 3.22 3.18 1ar1B1 ARG 63 HD3 0.00 0.02 0.02 -0.04 3.22 3.23 1ar1B1 ALA 64 H 0.02 0.10 -0.38 -0.55 8.40 7.60 1ar1B1 ALA 64 HA 0.00 0.07 0.65 -0.75 4.34 4.31 1ar1B1 ALA 64 HB3 -0.01 -0.03 -0.02 -0.04 1.41 1.31 1ar1B1 ASN 65 H 0.06 0.69 -0.19 -0.55 8.53 8.55 1ar1B1 ASN 65 HA 0.07 0.10 0.75 -0.75 4.76 4.92 1ar1B1 ASN 65 HB2 0.19 0.20 0.04 -0.04 2.88 3.27 1ar1B1 ASN 65 HB3 0.17 0.02 0.03 -0.04 2.79 2.97 1ar1B1 ASN 65 HD21 0.08 0.05 -0.21 -0.04 7.03 6.91 1ar1B1 ASN 65 HD22 0.08 -0.01 -0.29 -0.04 7.74 7.48 1ar1B1 PRO 66 HA 0.02 0.16 0.61 -0.51 4.44 4.73 1ar1B1 PRO 66 HB2 0.02 -0.05 -0.05 -0.04 2.28 2.16 1ar1B1 PRO 66 HB3 0.01 -0.03 0.08 -0.04 2.02 2.04 1ar1B1 PRO 66 HG2 0.02 -0.04 -0.02 -0.04 2.03 1.95 1ar1B1 PRO 66 HG3 0.02 0.19 -0.15 -0.04 2.03 2.05 1ar1B1 PRO 66 HD2 0.03 -0.00 0.10 -0.04 3.68 3.77 1ar1B1 PRO 66 HD3 0.03 0.39 -0.36 -0.04 3.65 3.67 1ar1B1 VAL 67 H 0.04 0.12 -0.27 -0.55 8.24 7.57 1ar1B1 VAL 67 HA 0.01 0.26 0.99 -0.75 4.13 4.63 1ar1B1 VAL 67 HB 0.03 -0.06 0.08 -0.04 2.12 2.13 1ar1B1 VAL 67 HG13 0.01 0.01 -0.11 -0.04 0.97 0.84 1ar1B1 VAL 67 HG23 0.01 -0.01 -0.18 -0.04 0.95 0.73 1ar1B1 PRO 68 HA -0.03 -0.03 0.40 -0.51 4.44 4.28 1ar1B1 PRO 68 HB2 -0.08 0.14 0.05 -0.04 2.28 2.35 1ar1B1 PRO 68 HB3 -0.04 0.01 0.10 -0.04 2.02 2.04 1ar1B1 PRO 68 HG2 -0.03 0.00 0.08 -0.04 2.03 2.05 1ar1B1 PRO 68 HG3 -0.03 -0.00 0.07 -0.04 2.03 2.03 1ar1B1 PRO 68 HD2 -0.00 0.11 0.21 -0.04 3.68 3.95 1ar1B1 PRO 68 HD3 -0.00 0.18 -0.01 -0.04 3.65 3.77 1ar1B1 ALA 69 H -0.06 0.04 0.18 -0.55 8.40 8.01 1ar1B1 ALA 69 HA 0.02 0.13 0.58 -0.75 4.34 4.31 1ar1B1 ALA 69 HB3 0.10 -0.03 0.15 -0.04 1.41 1.60 1ar1B1 ARG 70 H 0.03 0.04 0.14 -0.55 8.46 8.11 1ar1B1 ARG 70 HA -0.15 0.32 0.94 -0.75 4.34 4.70 1ar1B1 ARG 70 HB2 -0.00 -0.04 -0.02 -0.04 1.90 1.80 1ar1B1 ARG 70 HB3 -0.01 -0.04 0.11 -0.04 1.80 1.82 1ar1B1 ARG 70 HG2 -0.02 -0.05 -0.01 -0.04 1.67 1.55 1ar1B1 ARG 70 HG3 -0.05 0.06 0.02 -0.04 1.67 1.65 1ar1B1 ARG 70 HD2 -0.04 0.23 -0.42 -0.04 3.22 2.96 1ar1B1 ARG 70 HD3 -0.01 -0.07 -0.11 -0.04 3.22 2.99 1ar1B1 PHE 71 H -0.12 0.01 0.04 -0.55 8.34 7.72 1ar1B1 PHE 71 HA -0.00 0.07 0.54 -0.75 4.62 4.46 1ar1B1 PHE 71 HB2 -0.05 -0.02 0.09 -0.04 3.15 3.13 1ar1B1 PHE 71 HB3 -0.04 0.01 0.13 -0.04 3.06 3.12 1ar1B1 PHE 71 HD2 -0.03 -0.06 -0.08 -0.04 7.28 7.07 1ar1B1 PHE 71 HE2 -0.05 0.02 -0.03 -0.04 7.38 7.28 1ar1B1 PHE 71 HZ -0.13 0.04 -0.03 -0.04 7.32 7.16 1ar1B1 THR 72 H 0.20 0.10 0.20 -0.55 8.28 8.24 1ar1B1 THR 72 HA 0.07 0.26 0.94 -0.75 4.39 4.90 1ar1B1 THR 72 HB 0.06 -0.01 0.19 -0.04 4.32 4.52 1ar1B1 THR 72 HG23 0.01 0.06 -0.15 -0.04 1.22 1.10 1ar1B1 HIS 73 H 0.18 0.18 0.11 -0.55 8.41 8.33 1ar1B1 HIS 73 HA 0.06 0.05 0.23 -0.75 4.63 4.21 1ar1B1 HIS 73 HB2 0.01 -0.12 0.21 -0.04 3.26 3.32 1ar1B1 HIS 73 HB3 0.04 0.47 0.44 -0.04 3.20 4.10 1ar1B1 HIS 73 HD2 0.04 -0.11 -0.28 -0.04 6.97 6.57 1ar1B1 HIS 73 HE1 -0.00 0.03 -0.04 -0.04 7.75 7.69 1ar1B1 ASN 74 H -0.08 0.14 0.07 -0.55 8.53 8.11 1ar1B1 ASN 74 HA -0.30 0.19 0.60 -0.75 4.76 4.51 1ar1B1 ASN 74 HB2 -0.21 0.07 -0.30 -0.04 2.88 2.39 1ar1B1 ASN 74 HB3 -0.28 -0.06 0.12 -0.04 2.79 2.53 1ar1B1 ASN 74 HD21 -0.17 0.08 0.07 -0.04 7.03 6.97 1ar1B1 ASN 74 HD22 -0.22 -0.28 0.23 -0.04 7.74 7.43 1ar1B1 THR 75 H -0.04 0.21 0.08 -0.55 8.28 7.99 1ar1B1 THR 75 HA -0.11 -0.04 0.37 -0.75 4.39 3.86 1ar1B1 THR 75 HB -0.01 0.05 0.02 -0.04 4.32 4.34 1ar1B1 THR 75 HG23 0.13 0.02 0.08 -0.04 1.22 1.40 1ar1B1 PRO 76 HA -0.09 0.08 0.63 -0.51 4.44 4.56 1ar1B1 PRO 76 HB2 -0.09 0.05 0.04 -0.04 2.28 2.23 1ar1B1 PRO 76 HB3 -0.07 0.05 0.13 -0.04 2.02 2.09 1ar1B1 PRO 76 HG2 -0.14 0.07 0.11 -0.04 2.03 2.03 1ar1B1 PRO 76 HG3 -0.09 0.06 0.05 -0.04 2.03 2.01 1ar1B1 PRO 76 HD2 -0.13 -0.05 -0.45 -0.04 3.68 3.01 1ar1B1 PRO 76 HD3 -0.07 0.12 0.02 -0.04 3.65 3.67 1ar1B1 ILE 77 H -0.26 0.83 0.06 -0.55 8.25 8.32 1ar1B1 ILE 77 HA -0.27 0.06 0.49 -0.75 4.18 3.70 1ar1B1 ILE 77 HB -0.33 0.05 0.12 -0.04 1.89 1.69 1ar1B1 ILE 77 HG12 -0.41 0.04 -0.03 -0.04 1.49 1.04 1ar1B1 ILE 77 HG13 -0.97 -0.02 -0.11 -0.04 1.21 0.07 1ar1B1 ILE 77 HG23 -0.87 0.03 -0.23 -0.04 0.93 -0.19 1ar1B1 ILE 77 HD13 -0.06 -0.00 0.04 -0.04 0.88 0.82 1ar1B1 GLU 78 H -0.45 0.03 -0.33 -0.55 8.60 7.30 1ar1B1 GLU 78 HA -0.84 0.07 0.26 -0.75 4.29 3.02 1ar1B1 GLU 78 HB2 -0.18 -0.23 0.12 -0.04 2.09 1.76 1ar1B1 GLU 78 HB3 -0.07 0.12 0.02 -0.04 1.99 2.02 1ar1B1 GLU 78 HG2 0.07 0.02 0.00 -0.04 2.34 2.39 1ar1B1 GLU 78 HG3 0.19 0.07 0.01 -0.04 2.34 2.56 1ar1B1 VAL 79 H -0.15 0.52 -0.35 -0.55 8.24 7.71 1ar1B1 VAL 79 HA 0.02 0.05 0.36 -0.75 4.13 3.80 1ar1B1 VAL 79 HB -0.05 0.15 0.17 -0.04 2.12 2.35 1ar1B1 VAL 79 HG13 0.00 -0.02 -0.04 -0.04 0.97 0.87 1ar1B1 VAL 79 HG23 -0.02 0.04 0.02 -0.04 0.95 0.95 1ar1B1 ILE 80 H -0.12 0.48 -0.03 -0.55 8.25 8.03 1ar1B1 ILE 80 HA 0.02 -0.00 0.48 -0.75 4.18 3.92 1ar1B1 ILE 80 HB -0.07 0.00 0.29 -0.04 1.89 2.07 1ar1B1 ILE 80 HG12 -0.07 0.35 0.12 -0.04 1.49 1.84 1ar1B1 ILE 80 HG13 -0.04 -0.04 0.03 -0.04 1.21 1.12 1ar1B1 ILE 80 HG23 0.06 -0.01 -0.09 -0.04 0.93 0.85 1ar1B1 ILE 80 HD13 -0.01 -0.03 0.04 -0.04 0.88 0.84 1ar1B1 TRP 81 H 0.01 0.88 0.02 -0.55 7.97 8.34 1ar1B1 TRP 81 HA 0.04 0.02 0.48 -0.75 4.62 4.40 1ar1B1 TRP 81 HB2 0.07 -0.03 0.16 -0.04 3.23 3.39 1ar1B1 TRP 81 HB3 0.07 -0.06 0.08 -0.04 3.23 3.27 1ar1B1 TRP 81 HD1 0.03 0.17 -0.44 -0.04 7.22 6.95 1ar1B1 TRP 81 HE1 0.03 -0.03 -0.03 -0.04 10.20 10.13 1ar1B1 TRP 81 HE3 0.06 -0.00 -0.03 -0.04 7.59 7.57 1ar1B1 TRP 81 HZ2 0.04 -0.01 -0.07 -0.04 7.44 7.37 1ar1B1 TRP 81 HZ3 0.03 0.01 -0.06 -0.04 7.13 7.08 1ar1B1 TRP 81 HH2 0.05 0.01 -0.08 -0.04 7.19 7.13 1ar1B1 THR 82 H 0.19 0.21 -1.06 -0.55 8.28 7.07 1ar1B1 THR 82 HA 0.19 0.12 0.88 -0.75 4.39 4.82 1ar1B1 THR 82 HB 0.12 0.09 0.18 -0.04 4.32 4.67 1ar1B1 THR 82 HG23 0.09 -0.04 -0.10 -0.04 1.22 1.13 1ar1B1 LEU 83 H 0.09 0.55 0.29 -0.55 8.37 8.76 1ar1B1 LEU 83 HA 0.05 0.04 0.53 -0.75 4.35 4.22 1ar1B1 LEU 83 HB2 0.04 0.05 0.24 -0.04 1.64 1.93 1ar1B1 LEU 83 HB3 0.03 -0.05 0.07 -0.04 1.64 1.66 1ar1B1 LEU 83 HG 0.04 0.22 0.13 -0.04 1.64 1.98 1ar1B1 LEU 83 HD13 0.02 -0.02 0.01 -0.04 0.93 0.90 1ar1B1 LEU 83 HD23 0.03 -0.01 0.01 -0.04 0.89 0.88 1ar1B1 VAL 84 H 0.08 0.48 0.11 -0.55 8.24 8.36 1ar1B1 VAL 84 HA 0.04 -0.00 0.35 -0.75 4.13 3.77 1ar1B1 VAL 84 HB 0.09 0.06 0.08 -0.04 2.12 2.31 1ar1B1 VAL 84 HG13 0.00 -0.01 -0.13 -0.04 0.97 0.79 1ar1B1 VAL 84 HG23 0.04 0.05 0.08 -0.04 0.95 1.08 1ar1B1 PRO 85 HA 0.03 0.00 0.39 -0.51 4.44 4.35 1ar1B1 PRO 85 HB2 0.04 0.10 0.04 -0.04 2.28 2.43 1ar1B1 PRO 85 HB3 0.02 0.01 0.05 -0.04 2.02 2.06 1ar1B1 PRO 85 HG2 0.05 0.20 -0.01 -0.04 2.03 2.23 1ar1B1 PRO 85 HG3 0.04 -0.01 0.01 -0.04 2.03 2.02 1ar1B1 PRO 85 HD2 0.10 0.13 -0.57 -0.04 3.68 3.29 1ar1B1 PRO 85 HD3 0.10 0.05 -0.08 -0.04 3.65 3.68 1ar1B1 VAL 86 H 0.05 0.41 -0.29 -0.55 8.24 7.87 1ar1B1 VAL 86 HA 0.04 -0.02 0.28 -0.75 4.13 3.67 1ar1B1 VAL 86 HB 0.04 0.20 0.25 -0.04 2.12 2.57 1ar1B1 VAL 86 HG13 0.03 -0.02 -0.09 -0.04 0.97 0.85 1ar1B1 VAL 86 HG23 0.04 0.05 0.09 -0.04 0.95 1.10 1ar1B1 LEU 87 H 0.04 0.64 -0.08 -0.55 8.37 8.43 1ar1B1 LEU 87 HA 0.04 -0.01 0.36 -0.75 4.35 3.99 1ar1B1 LEU 87 HB2 0.03 0.12 0.23 -0.04 1.64 1.98 1ar1B1 LEU 87 HB3 0.04 -0.06 0.05 -0.04 1.64 1.62 1ar1B1 LEU 87 HG 0.03 0.26 0.05 -0.04 1.64 1.94 1ar1B1 LEU 87 HD13 0.03 -0.02 -0.02 -0.04 0.93 0.88 1ar1B1 LEU 87 HD23 0.03 -0.02 -0.00 -0.04 0.89 0.85 1ar1B1 ILE 88 H 0.03 0.68 0.05 -0.55 8.25 8.47 1ar1B1 ILE 88 HA 0.04 -0.04 0.39 -0.75 4.18 3.82 1ar1B1 ILE 88 HB 0.01 0.14 0.20 -0.04 1.89 2.20 1ar1B1 ILE 88 HG12 0.00 -0.06 0.06 -0.04 1.49 1.45 1ar1B1 ILE 88 HG13 0.01 0.23 0.06 -0.04 1.21 1.47 1ar1B1 ILE 88 HG23 -0.03 -0.02 -0.11 -0.04 0.93 0.73 1ar1B1 ILE 88 HD13 -0.02 -0.02 -0.04 -0.04 0.88 0.76 1ar1B1 LEU 89 H 0.03 0.81 -0.06 -0.55 8.37 8.60 1ar1B1 LEU 89 HA 0.04 -0.04 0.49 -0.75 4.35 4.09 1ar1B1 LEU 89 HB2 0.04 0.13 0.07 -0.04 1.64 1.83 1ar1B1 LEU 89 HB3 0.04 -0.06 0.05 -0.04 1.64 1.62 1ar1B1 LEU 89 HG 0.02 0.22 -0.02 -0.04 1.64 1.82 1ar1B1 LEU 89 HD13 0.02 -0.01 -0.04 -0.04 0.93 0.86 1ar1B1 LEU 89 HD23 0.01 -0.04 -0.05 -0.04 0.89 0.77 1ar1B1 VAL 90 H 0.05 0.65 -0.12 -0.55 8.24 8.27 1ar1B1 VAL 90 HA 0.05 -0.02 0.56 -0.75 4.13 3.96 1ar1B1 VAL 90 HB 0.05 0.16 0.27 -0.04 2.12 2.55 1ar1B1 VAL 90 HG13 0.03 -0.03 -0.07 -0.04 0.97 0.86 1ar1B1 VAL 90 HG23 0.03 0.02 0.03 -0.04 0.95 0.99 1ar1B1 ALA 91 H 0.10 0.63 -0.05 -0.55 8.40 8.54 1ar1B1 ALA 91 HA 0.19 0.01 0.38 -0.75 4.34 4.16 1ar1B1 ALA 91 HB3 0.23 0.03 0.12 -0.04 1.41 1.75 1ar1B1 ILE 92 H 0.15 0.68 0.07 -0.55 8.25 8.61 1ar1B1 ILE 92 HA 0.48 -0.01 0.40 -0.75 4.18 4.30 1ar1B1 ILE 92 HB 0.08 0.09 0.23 -0.04 1.89 2.25 1ar1B1 ILE 92 HG12 -0.21 -0.07 0.06 -0.04 1.49 1.23 1ar1B1 ILE 92 HG13 -0.02 0.22 0.16 -0.04 1.21 1.53 1ar1B1 ILE 92 HG23 0.10 -0.02 -0.07 -0.04 0.93 0.90 1ar1B1 ILE 92 HD13 -0.08 -0.02 -0.00 -0.04 0.88 0.74 1ar1B1 GLY 93 H 0.12 0.74 -0.08 -0.55 8.43 8.67 1ar1B1 GLY 93 HA2 0.11 -0.07 0.36 -0.51 4.01 3.91 1ar1B1 GLY 93 HA3 0.08 0.10 0.36 -0.51 4.01 4.04 1ar1B1 ALA 94 H 0.10 0.46 -0.53 -0.55 8.40 7.89 1ar1B1 ALA 94 HA -0.08 -0.03 0.39 -0.75 4.34 3.87 1ar1B1 ALA 94 HB3 -0.20 0.06 0.15 -0.04 1.41 1.38 1ar1B1 PHE 95 H 0.35 0.48 -0.10 -0.55 8.34 8.51 1ar1B1 PHE 95 HA 0.07 0.15 0.93 -0.75 4.62 5.02 1ar1B1 PHE 95 HB2 0.34 0.05 0.15 -0.04 3.15 3.65 1ar1B1 PHE 95 HB3 0.38 -0.07 0.03 -0.04 3.06 3.36 1ar1B1 PHE 95 HD2 0.16 0.11 0.04 -0.04 7.28 7.56 1ar1B1 PHE 95 HE2 0.07 -0.03 -0.02 -0.04 7.38 7.36 1ar1B1 PHE 95 HZ 0.01 -0.03 -0.02 -0.04 7.32 7.24 1ar1B1 SER 96 H 0.32 0.58 0.17 -0.55 8.46 8.99 1ar1B1 SER 96 HA 0.25 0.01 0.47 -0.75 4.49 4.47 1ar1B1 SER 96 HB2 0.16 -0.03 0.06 -0.04 3.95 4.10 1ar1B1 SER 96 HB3 0.21 0.03 0.09 -0.04 3.93 4.22 1ar1B1 LEU 97 H 0.10 0.47 -0.20 -0.55 8.37 8.19 1ar1B1 LEU 97 HA 0.13 -0.01 0.37 -0.75 4.35 4.08 1ar1B1 LEU 97 HB2 -0.02 0.24 0.15 -0.04 1.64 1.96 1ar1B1 LEU 97 HB3 -0.14 -0.06 -0.04 -0.04 1.64 1.36 1ar1B1 LEU 97 HG 0.05 0.03 0.10 -0.04 1.64 1.79 1ar1B1 LEU 97 HD13 -0.03 -0.01 -0.01 -0.04 0.93 0.83 1ar1B1 LEU 97 HD23 0.12 -0.03 0.02 -0.04 0.89 0.96 1ar1B1 PRO 98 HA -0.11 0.02 0.47 -0.51 4.44 4.31 1ar1B1 PRO 98 HB2 -0.03 -0.00 0.03 -0.04 2.28 2.23 1ar1B1 PRO 98 HB3 -0.10 0.01 0.12 -0.04 2.02 2.01 1ar1B1 PRO 98 HG2 0.03 0.14 0.10 -0.04 2.03 2.26 1ar1B1 PRO 98 HG3 -0.07 0.09 0.16 -0.04 2.03 2.17 1ar1B1 PRO 98 HD2 0.03 -0.04 -0.43 -0.04 3.68 3.20 1ar1B1 PRO 98 HD3 -0.09 0.15 0.09 -0.04 3.65 3.75 1ar1B1 ILE 99 H 0.11 0.38 -0.42 -0.55 8.25 7.77 1ar1B1 ILE 99 HA 0.09 0.01 0.47 -0.75 4.18 4.00 1ar1B1 ILE 99 HB 0.16 0.17 0.15 -0.04 1.89 2.33 1ar1B1 ILE 99 HG12 0.06 -0.08 0.04 -0.04 1.49 1.46 1ar1B1 ILE 99 HG13 0.10 0.11 0.06 -0.04 1.21 1.43 1ar1B1 ILE 99 HG23 0.11 -0.02 -0.16 -0.04 0.93 0.82 1ar1B1 ILE 99 HD13 0.26 -0.02 -0.05 -0.04 0.88 1.03 1ar1B1 LEU 100 H 0.18 0.55 -0.07 -0.55 8.37 8.49 1ar1B1 LEU 100 HA 0.13 0.02 0.51 -0.75 4.35 4.26 1ar1B1 LEU 100 HB2 0.16 -0.00 0.12 -0.04 1.64 1.88 1ar1B1 LEU 100 HB3 0.32 0.20 0.23 -0.04 1.64 2.35 1ar1B1 LEU 100 HG 0.09 -0.00 -0.28 -0.04 1.64 1.40 1ar1B1 LEU 100 HD13 0.06 -0.01 0.06 -0.04 0.93 0.99 1ar1B1 LEU 100 HD23 0.16 -0.01 -0.01 -0.04 0.89 0.99 1ar1B1 PHE 101 H 0.53 0.41 -0.11 -0.55 8.34 8.61 1ar1B1 PHE 101 HA 0.06 0.05 0.38 -0.75 4.62 4.36 1ar1B1 PHE 101 HB2 0.04 0.09 0.13 -0.04 3.15 3.37 1ar1B1 PHE 101 HB3 0.04 -0.01 -0.07 -0.04 3.06 2.98 1ar1B1 PHE 101 HD2 0.03 0.02 0.02 -0.04 7.28 7.32 1ar1B1 PHE 101 HE2 0.02 -0.02 -0.02 -0.04 7.38 7.32 1ar1B1 PHE 101 HZ 0.02 -0.02 -0.02 -0.04 7.32 7.26 1ar1B1 ARG 102 H 0.23 0.44 -0.15 -0.55 8.46 8.43 1ar1B1 ARG 102 HA 0.19 0.02 0.42 -0.75 4.34 4.22 1ar1B1 ARG 102 HB2 0.12 0.10 0.18 -0.04 1.90 2.26 1ar1B1 ARG 102 HB3 0.14 0.08 0.16 -0.04 1.80 2.15 1ar1B1 ARG 102 HG2 0.23 -0.02 -0.09 -0.04 1.67 1.75 1ar1B1 ARG 102 HG3 0.15 -0.02 0.06 -0.04 1.67 1.81 1ar1B1 ARG 102 HD2 0.07 -0.02 -0.01 -0.04 3.22 3.22 1ar1B1 ARG 102 HD3 0.08 -0.06 -0.02 -0.04 3.22 3.18 1ar1B1 SER 103 H 0.16 0.34 -0.35 -0.55 8.46 8.07 1ar1B1 SER 103 HA 0.15 0.03 0.49 -0.75 4.49 4.40 1ar1B1 SER 103 HB2 -0.04 -0.03 0.12 -0.04 3.95 3.95 1ar1B1 SER 103 HB3 0.04 -0.01 0.15 -0.04 3.93 4.07 1ar1B1 GLN 104 H 0.12 0.55 -0.00 -0.55 8.47 8.59 1ar1B1 GLN 104 HA 0.12 0.13 0.75 -0.75 4.36 4.61 1ar1B1 GLN 104 HB2 0.03 0.04 0.14 -0.04 2.15 2.32 1ar1B1 GLN 104 HB3 -0.04 -0.03 0.09 -0.04 2.02 2.00 1ar1B1 GLN 104 HG2 -0.01 -0.06 0.08 -0.04 2.40 2.38 1ar1B1 GLN 104 HG3 0.02 -0.03 0.19 -0.04 2.39 2.53 1ar1B1 GLN 104 HE21 0.04 0.03 0.11 -0.04 6.97 7.11 1ar1B1 GLN 104 HE22 0.03 -0.06 0.10 -0.04 7.69 7.73 1ar1B1 GLU 105 H 0.22 0.31 -0.54 -0.55 8.60 8.05 1ar1B1 GLU 105 HA 0.02 0.04 0.85 -0.75 4.29 4.45 1ar1B1 GLU 105 HB2 0.05 0.19 0.08 -0.04 2.09 2.37 1ar1B1 GLU 105 HB3 0.06 -0.02 0.12 -0.04 1.99 2.10 1ar1B1 GLU 105 HG2 -0.02 -0.01 -0.07 -0.04 2.34 2.20 1ar1B1 GLU 105 HG3 -0.02 -0.02 0.05 -0.04 2.34 2.31 1ar1B1 MET 106 H 0.03 0.13 0.02 -0.55 8.47 8.09 1ar1B1 MET 106 HA -0.12 0.09 0.46 -0.75 4.52 4.19 1ar1B1 MET 106 HB2 -0.03 -0.03 0.01 -0.04 2.15 2.06 1ar1B1 MET 106 HB3 -0.03 0.06 -0.02 -0.04 2.03 2.01 1ar1B1 MET 106 HG2 0.08 0.04 -0.03 -0.04 2.63 2.69 1ar1B1 MET 106 HG3 0.06 -0.03 -0.04 -0.04 2.56 2.50 1ar1B1 MET 106 HE3 0.21 0.04 -0.19 -0.04 2.10 2.12 1ar1B1 PRO 107 HA -0.31 0.06 0.47 -0.51 4.44 4.15 1ar1B1 PRO 107 HB2 -0.31 -0.09 -0.14 -0.04 2.28 1.70 1ar1B1 PRO 107 HB3 -0.64 0.06 0.05 -0.04 2.02 1.44 1ar1B1 PRO 107 HG2 -0.25 0.03 -0.03 -0.04 2.03 1.75 1ar1B1 PRO 107 HG3 -0.49 -0.01 -0.04 -0.04 2.03 1.45 1ar1B1 PRO 107 HD2 -0.31 0.06 0.16 -0.04 3.68 3.55 1ar1B1 PRO 107 HD3 -1.62 0.22 0.15 -0.04 3.65 2.36 1ar1B1 ASN 108 H -0.15 0.10 0.14 -0.55 8.53 8.07 1ar1B1 ASN 108 HA -0.08 0.18 0.58 -0.75 4.76 4.68 1ar1B1 ASN 108 HB2 -0.08 -0.04 0.10 -0.04 2.88 2.81 1ar1B1 ASN 108 HB3 -0.06 0.01 0.06 -0.04 2.79 2.76 1ar1B1 ASN 108 HD21 -0.06 0.02 -0.00 -0.04 7.03 6.95 1ar1B1 ASN 108 HD22 -0.09 -0.05 0.06 -0.04 7.74 7.61 1ar1B1 ASP 109 H -0.13 -0.03 -0.21 -0.55 8.40 7.48 1ar1B1 ASP 109 HA -0.07 0.28 0.82 -0.75 4.63 4.91 1ar1B1 ASP 109 HB2 -0.06 0.04 0.06 -0.04 2.71 2.71 1ar1B1 ASP 109 HB3 -0.06 0.03 -0.12 -0.04 2.70 2.51 1ar1B1 PRO 110 HA -0.12 -0.01 0.48 -0.51 4.44 4.29 1ar1B1 PRO 110 HB2 -0.08 0.02 -0.09 -0.04 2.28 2.09 1ar1B1 PRO 110 HB3 -0.10 0.01 -0.02 -0.04 2.02 1.87 1ar1B1 PRO 110 HG2 -0.05 -0.00 -0.03 -0.04 2.03 1.90 1ar1B1 PRO 110 HG3 -0.06 0.06 -0.04 -0.04 2.03 1.95 1ar1B1 PRO 110 HD2 -0.07 0.20 -0.09 -0.04 3.68 3.68 1ar1B1 PRO 110 HD3 -0.10 0.24 -0.35 -0.04 3.65 3.40 1ar1B1 ASP 111 H -0.09 0.24 0.35 -0.55 8.40 8.35 1ar1B1 ASP 111 HA -0.04 0.10 0.56 -0.75 4.63 4.50 1ar1B1 ASP 111 HB2 -0.08 -0.03 0.09 -0.04 2.71 2.64 1ar1B1 ASP 111 HB3 -0.05 -0.00 0.09 -0.04 2.70 2.69 1ar1B1 LEU 112 H -0.09 0.36 -0.03 -0.55 8.37 8.07 1ar1B1 LEU 112 HA 0.01 0.14 0.69 -0.75 4.35 4.44 1ar1B1 LEU 112 HB2 -0.07 0.07 -0.16 -0.04 1.64 1.44 1ar1B1 LEU 112 HB3 -0.13 -0.07 -0.05 -0.04 1.64 1.36 1ar1B1 LEU 112 HG -0.09 -0.04 -0.44 -0.04 1.64 1.02 1ar1B1 LEU 112 HD13 0.23 -0.02 -0.02 -0.04 0.93 1.08 1ar1B1 LEU 112 HD23 -0.00 -0.00 -0.05 -0.04 0.89 0.79 1ar1B1 VAL 113 H -0.00 0.19 0.10 -0.55 8.24 7.98 1ar1B1 VAL 113 HA -0.09 0.26 1.12 -0.75 4.13 4.67 1ar1B1 VAL 113 HB -0.01 -0.11 0.17 -0.04 2.12 2.13 1ar1B1 VAL 113 HG13 -0.04 0.02 -0.05 -0.04 0.97 0.85 1ar1B1 VAL 113 HG23 -0.03 0.01 -0.07 -0.04 0.95 0.82 1ar1B1 ILE 114 H -0.16 0.61 0.35 -0.55 8.25 8.50 1ar1B1 ILE 114 HA -0.22 0.26 1.10 -0.75 4.18 4.56 1ar1B1 ILE 114 HB -0.65 0.03 0.09 -0.04 1.89 1.32 1ar1B1 ILE 114 HG12 -0.26 -0.02 -0.15 -0.04 1.49 1.01 1ar1B1 ILE 114 HG13 -0.26 0.00 -0.56 -0.04 1.21 0.36 1ar1B1 ILE 114 HG23 -0.44 0.02 -0.28 -0.04 0.93 0.18 1ar1B1 ILE 114 HD13 -0.30 -0.01 -0.19 -0.04 0.88 0.34 1ar1B1 LYS 115 H -0.12 0.63 0.42 -0.55 8.42 8.79 1ar1B1 LYS 115 HA -0.12 0.17 1.17 -0.75 4.32 4.78 1ar1B1 LYS 115 HB2 -0.04 -0.04 0.00 -0.04 1.87 1.75 1ar1B1 LYS 115 HB3 -0.03 -0.07 0.19 -0.04 1.79 1.84 1ar1B1 LYS 115 HG2 -0.06 0.08 -0.10 -0.04 1.46 1.34 1ar1B1 LYS 115 HG3 -0.05 0.06 0.09 -0.04 1.46 1.51 1ar1B1 LYS 115 HD2 -0.02 -0.03 -0.04 -0.04 1.69 1.56 1ar1B1 LYS 115 HD3 -0.01 -0.05 -0.07 -0.04 1.68 1.51 1ar1B1 LYS 115 HE2 -0.04 0.02 -0.14 -0.04 2.99 2.79 1ar1B1 LYS 115 HE3 -0.03 0.01 -0.10 -0.04 2.99 2.84 1ar1B1 ALA 116 H -0.19 0.57 0.22 -0.55 8.40 8.46 1ar1B1 ALA 116 HA -0.19 0.15 0.92 -0.75 4.34 4.48 1ar1B1 ALA 116 HB3 -0.52 -0.03 -0.04 -0.04 1.41 0.79 1ar1B1 ILE 117 H -0.23 0.49 0.26 -0.55 8.25 8.22 1ar1B1 ILE 117 HA -0.15 0.32 1.03 -0.75 4.18 4.62 1ar1B1 ILE 117 HB -0.24 0.10 0.18 -0.04 1.89 1.88 1ar1B1 ILE 117 HG12 -0.08 -0.05 -0.16 -0.04 1.49 1.16 1ar1B1 ILE 117 HG13 -0.11 0.10 -0.25 -0.04 1.21 0.91 1ar1B1 ILE 117 HG23 -0.63 -0.04 -0.27 -0.04 0.93 -0.05 1ar1B1 ILE 117 HD13 -0.06 -0.02 -0.31 -0.04 0.88 0.46 1ar1B1 GLY 118 H -0.25 0.72 0.48 -0.55 8.43 8.84 1ar1B1 GLY 118 HA2 -1.66 0.13 0.75 -0.51 4.01 2.72 1ar1B1 GLY 118 HA3 -1.03 -0.03 0.38 -0.51 4.01 2.82 1ar1B1 HIS 119 H -1.31 0.63 0.44 -0.55 8.41 7.63 1ar1B1 HIS 119 HA -0.56 -0.02 0.98 -0.75 4.63 4.27 1ar1B1 HIS 119 HB2 -1.81 0.21 -0.04 -0.04 3.26 1.58 1ar1B1 HIS 119 HB3 -0.88 -0.01 -0.09 -0.04 3.20 2.18 1ar1B1 HIS 119 HD2 -0.82 0.02 -0.28 -0.04 6.97 5.85 1ar1B1 HIS 119 HE1 -0.11 0.01 -0.11 -0.04 7.75 7.49 1ar1B1 GLN 120 H -0.32 0.10 0.12 -0.55 8.47 7.82 1ar1B1 GLN 120 HA -0.79 0.06 0.40 -0.75 4.36 3.28 1ar1B1 GLN 120 HB2 -0.49 -0.06 0.22 -0.04 2.15 1.78 1ar1B1 GLN 120 HB3 -0.66 0.04 0.25 -0.04 2.02 1.62 1ar1B1 GLN 120 HG2 -1.34 -0.01 0.08 -0.04 2.40 1.09 1ar1B1 GLN 120 HG3 -3.51 0.01 0.05 -0.04 2.39 -1.11 1ar1B1 GLN 120 HE21 -0.11 -0.00 0.07 -0.04 6.97 6.89 1ar1B1 GLN 120 HE22 -0.17 -0.13 0.12 -0.04 7.69 7.47 1ar1B1 TRP 121 H -0.39 0.23 0.53 -0.55 7.97 7.79 1ar1B1 TRP 121 HA -0.01 0.03 0.28 -0.75 4.62 4.17 1ar1B1 TRP 121 HB2 0.10 0.14 0.06 -0.04 3.23 3.49 1ar1B1 TRP 121 HB3 0.09 0.07 0.14 -0.04 3.23 3.48 1ar1B1 TRP 121 HD1 0.09 0.22 -0.31 -0.04 7.22 7.18 1ar1B1 TRP 121 HE1 0.07 0.01 -0.59 -0.04 10.20 9.65 1ar1B1 TRP 121 HE3 0.06 0.12 -0.06 -0.04 7.59 7.66 1ar1B1 TRP 121 HZ2 0.02 -0.06 0.21 -0.04 7.44 7.56 1ar1B1 TRP 121 HZ3 0.03 0.04 0.00 -0.04 7.13 7.17 1ar1B1 TRP 121 HH2 0.02 0.02 0.06 -0.04 7.19 7.25 1ar1B1 TYR 122 H -0.41 0.50 0.25 -0.55 8.29 8.07 1ar1B1 TYR 122 HA 0.02 0.09 0.61 -0.75 4.56 4.53 1ar1B1 TYR 122 HB2 0.10 0.13 0.19 -0.04 3.06 3.44 1ar1B1 TYR 122 HB3 0.08 0.18 -0.06 -0.04 2.98 3.13 1ar1B1 TYR 122 HD2 0.04 0.15 -0.34 -0.04 7.15 6.96 1ar1B1 TYR 122 HE2 -0.07 -0.01 -0.19 -0.04 6.85 6.54 1ar1B1 TRP 123 H 0.40 0.58 0.38 -0.55 7.97 8.79 1ar1B1 TRP 123 HA -0.29 0.25 1.20 -0.75 4.62 5.03 1ar1B1 TRP 123 HB2 0.11 0.04 0.13 -0.04 3.23 3.47 1ar1B1 TRP 123 HB3 -0.52 -0.06 -0.02 -0.04 3.23 2.58 1ar1B1 TRP 123 HD1 0.16 0.25 -0.07 -0.04 7.22 7.52 1ar1B1 TRP 123 HE1 0.08 0.32 -0.00 -0.04 10.20 10.56 1ar1B1 TRP 123 HE3 -0.24 0.01 -0.33 -0.04 7.59 7.00 1ar1B1 TRP 123 HZ2 0.13 0.02 -0.10 -0.04 7.44 7.45 1ar1B1 TRP 123 HZ3 -0.01 0.01 -0.23 -0.04 7.13 6.85 1ar1B1 TRP 123 HH2 0.21 -0.14 -0.40 -0.04 7.19 6.81 1ar1B1 SER 124 H -0.23 0.54 0.36 -0.55 8.46 8.59 1ar1B1 SER 124 HA -0.03 0.21 1.14 -0.75 4.49 5.06 1ar1B1 SER 124 HB2 0.43 -0.04 -0.17 -0.04 3.95 4.13 1ar1B1 SER 124 HB3 0.11 -0.03 0.10 -0.04 3.93 4.07 1ar1B1 TYR 125 H -0.26 0.50 0.34 -0.55 8.29 8.31 1ar1B1 TYR 125 HA -0.12 0.44 1.19 -0.75 4.56 5.32 1ar1B1 TYR 125 HB2 -0.78 -0.03 -0.00 -0.04 3.06 2.20 1ar1B1 TYR 125 HB3 -0.21 -0.00 0.06 -0.04 2.98 2.78 1ar1B1 TYR 125 HD2 -0.37 0.08 -0.12 -0.04 7.15 6.70 1ar1B1 TYR 125 HE2 -0.05 0.01 -0.10 -0.04 6.85 6.67 1ar1B1 GLU 126 H 0.05 0.46 0.39 -0.55 8.60 8.95 1ar1B1 GLU 126 HA 0.24 0.24 0.87 -0.75 4.29 4.88 1ar1B1 GLU 126 HB2 0.04 -0.06 0.12 -0.04 2.09 2.15 1ar1B1 GLU 126 HB3 0.10 0.01 0.03 -0.04 1.99 2.09 1ar1B1 GLU 126 HG2 0.11 0.07 0.06 -0.04 2.34 2.53 1ar1B1 GLU 126 HG3 0.05 -0.02 -0.50 -0.04 2.34 1.83 1ar1B1 TYR 127 H 0.46 0.59 0.10 -0.55 8.29 8.88 1ar1B1 TYR 127 HA 0.12 0.24 0.95 -0.75 4.56 5.11 1ar1B1 TYR 127 HB2 0.20 -0.02 0.15 -0.04 3.06 3.35 1ar1B1 TYR 127 HB3 0.18 -0.02 0.12 -0.04 2.98 3.22 1ar1B1 TYR 127 HD2 0.32 -0.04 -0.18 -0.04 7.15 7.20 1ar1B1 TYR 127 HE2 0.48 0.04 -0.07 -0.04 6.85 7.26 1ar1B1 PRO 128 HA 0.08 0.05 0.35 -0.51 4.44 4.41 1ar1B1 PRO 128 HB2 0.04 -0.04 0.12 -0.04 2.28 2.36 1ar1B1 PRO 128 HB3 0.03 0.04 0.04 -0.04 2.02 2.09 1ar1B1 PRO 128 HG2 -0.00 0.06 -0.07 -0.04 2.03 1.97 1ar1B1 PRO 128 HG3 0.03 0.02 -0.00 -0.04 2.03 2.03 1ar1B1 PRO 128 HD2 0.02 0.41 0.19 -0.04 3.68 4.26 1ar1B1 PRO 128 HD3 0.02 0.55 -0.07 -0.04 3.65 4.12 1ar1B1 ASN 129 H 0.09 0.17 -0.06 -0.55 8.53 8.19 1ar1B1 ASN 129 HA 0.06 0.11 0.49 -0.75 4.76 4.66 1ar1B1 ASN 129 HB2 0.09 0.03 0.04 -0.04 2.88 2.99 1ar1B1 ASN 129 HB3 0.05 0.01 0.16 -0.04 2.79 2.98 1ar1B1 ASN 129 HD21 0.02 0.01 0.05 -0.04 7.03 7.07 1ar1B1 ASN 129 HD22 0.05 -0.01 0.07 -0.04 7.74 7.82 1ar1B1 ASP 130 H 0.16 0.59 -0.34 -0.55 8.40 8.26 1ar1B1 ASP 130 HA 0.08 0.21 0.99 -0.75 4.63 5.16 1ar1B1 ASP 130 HB2 0.25 -0.01 0.05 -0.04 2.71 2.96 1ar1B1 ASP 130 HB3 0.09 0.02 0.12 -0.04 2.70 2.88 1ar1B1 GLY 131 H 0.10 0.27 -0.00 -0.55 8.43 8.25 1ar1B1 GLY 131 HA2 0.08 0.00 0.36 -0.51 4.01 3.94 1ar1B1 GLY 131 HA3 0.05 0.03 0.40 -0.51 4.01 3.99 1ar1B1 VAL 132 H 0.18 0.14 -0.05 -0.55 8.24 7.96 1ar1B1 VAL 132 HA 0.13 0.50 0.88 -0.75 4.13 4.88 1ar1B1 VAL 132 HB 0.09 -0.19 -0.02 -0.04 2.12 1.97 1ar1B1 VAL 132 HG13 0.07 0.02 -0.10 -0.04 0.97 0.92 1ar1B1 VAL 132 HG23 -0.11 0.10 -0.32 -0.04 0.95 0.57 1ar1B1 ALA 133 H 0.33 0.64 0.15 -0.55 8.40 8.97 1ar1B1 ALA 133 HA 0.30 0.13 0.54 -0.75 4.34 4.56 1ar1B1 ALA 133 HB3 0.17 0.01 -0.01 -0.04 1.41 1.54 1ar1B1 PHE 134 H 0.01 0.50 0.30 -0.55 8.34 8.60 1ar1B1 PHE 134 HA 0.17 0.13 0.58 -0.75 4.62 4.75 1ar1B1 PHE 134 HB2 -0.10 0.01 0.09 -0.04 3.15 3.11 1ar1B1 PHE 134 HB3 -0.36 0.15 -0.05 -0.04 3.06 2.75 1ar1B1 PHE 134 HD2 0.01 -0.02 -0.39 -0.04 7.28 6.84 1ar1B1 PHE 134 HE2 0.24 0.01 -0.37 -0.04 7.38 7.22 1ar1B1 PHE 134 HZ 0.27 -0.08 -0.05 -0.04 7.32 7.42 1ar1B1 ASP 135 H 0.34 0.22 0.21 -0.55 8.40 8.61 1ar1B1 ASP 135 HA 0.20 0.24 1.19 -0.75 4.63 5.50 1ar1B1 ASP 135 HB2 0.11 -0.03 0.05 -0.04 2.71 2.80 1ar1B1 ASP 135 HB3 0.09 0.06 -0.03 -0.04 2.70 2.78 1ar1B1 ALA 136 H 0.35 0.86 0.37 -0.55 8.40 9.43 1ar1B1 ALA 136 HA 0.34 -0.00 0.97 -0.75 4.34 4.90 1ar1B1 ALA 136 HB3 0.52 0.02 0.07 -0.04 1.41 1.97 1ar1B1 LEU 137 H 0.22 0.12 0.23 -0.55 8.37 8.40 1ar1B1 LEU 137 HA 0.25 0.22 1.09 -0.75 4.35 5.15 1ar1B1 LEU 137 HB2 0.12 0.02 -0.06 -0.04 1.64 1.68 1ar1B1 LEU 137 HB3 0.12 0.08 0.13 -0.04 1.64 1.93 1ar1B1 LEU 137 HG 0.09 -0.03 -0.08 -0.04 1.64 1.58 1ar1B1 LEU 137 HD13 -0.01 0.00 -0.02 -0.04 0.93 0.87 1ar1B1 LEU 137 HD23 -0.09 0.01 -0.29 -0.04 0.89 0.48 1ar1B1 MET 138 H 0.18 0.22 0.19 -0.55 8.47 8.51 1ar1B1 MET 138 HA 0.10 0.20 0.37 -0.75 4.52 4.44 1ar1B1 MET 138 HB2 0.14 0.04 0.00 -0.04 2.15 2.29 1ar1B1 MET 138 HB3 0.12 -0.07 0.07 -0.04 2.03 2.11 1ar1B1 MET 138 HG2 0.05 0.16 -0.11 -0.04 2.63 2.69 1ar1B1 MET 138 HG3 0.00 0.10 -0.12 -0.04 2.56 2.50 1ar1B1 MET 138 HE3 0.03 0.01 -0.12 -0.04 2.10 1.98 1ar1B1 LEU 139 H 0.06 0.59 0.20 -0.55 8.37 8.68 1ar1B1 LEU 139 HA 0.10 0.02 0.62 -0.75 4.35 4.34 1ar1B1 LEU 139 HB2 0.05 0.07 -0.11 -0.04 1.64 1.61 1ar1B1 LEU 139 HB3 0.10 -0.06 -0.21 -0.04 1.64 1.43 1ar1B1 LEU 139 HG 0.08 -0.06 -0.63 -0.04 1.64 0.99 1ar1B1 LEU 139 HD13 0.13 0.04 -0.25 -0.04 0.93 0.80 1ar1B1 LEU 139 HD23 0.13 -0.01 -0.06 -0.04 0.89 0.90 1ar1B1 GLU 140 H 0.09 0.06 0.12 -0.55 8.60 8.32 1ar1B1 GLU 140 HA 0.20 0.20 0.54 -0.75 4.29 4.48 1ar1B1 GLU 140 HB2 0.04 -0.09 0.08 -0.04 2.09 2.08 1ar1B1 GLU 140 HB3 0.02 -0.09 0.11 -0.04 1.99 1.98 1ar1B1 GLU 140 HG2 0.03 -0.00 0.04 -0.04 2.34 2.36 1ar1B1 GLU 140 HG3 0.07 0.12 -0.04 -0.04 2.34 2.46 1ar1B1 LYS 141 H -0.16 0.16 0.13 -0.55 8.42 7.99 1ar1B1 LYS 141 HA -0.40 0.12 0.31 -0.75 4.32 3.59 1ar1B1 LYS 141 HB2 -0.19 -0.06 0.15 -0.04 1.87 1.73 1ar1B1 LYS 141 HB3 -0.23 0.03 0.02 -0.04 1.79 1.57 1ar1B1 LYS 141 HG2 -0.70 0.03 0.07 -0.04 1.46 0.81 1ar1B1 LYS 141 HG3 -1.18 0.02 0.10 -0.04 1.46 0.36 1ar1B1 LYS 141 HD2 -0.17 0.00 0.03 -0.04 1.69 1.51 1ar1B1 LYS 141 HD3 -0.21 0.03 0.03 -0.04 1.68 1.49 1ar1B1 LYS 141 HE2 -0.07 0.03 0.06 -0.04 2.99 2.97 1ar1B1 LYS 141 HE3 -0.11 -0.06 0.07 -0.04 2.99 2.85 1ar1B1 GLU 142 H -0.05 0.05 -0.21 -0.55 8.60 7.84 1ar1B1 GLU 142 HA -0.02 0.10 0.41 -0.75 4.29 4.02 1ar1B1 GLU 142 HB2 -0.00 0.05 0.01 -0.04 2.09 2.10 1ar1B1 GLU 142 HB3 -0.02 0.01 0.06 -0.04 1.99 2.00 1ar1B1 GLU 142 HG2 0.01 -0.02 -0.02 -0.04 2.34 2.26 1ar1B1 GLU 142 HG3 0.00 0.06 -0.02 -0.04 2.34 2.34 1ar1B1 ALA 143 H 0.02 0.12 -0.21 -0.55 8.40 7.78 1ar1B1 ALA 143 HA 0.05 0.07 0.38 -0.75 4.34 4.09 1ar1B1 ALA 143 HB3 0.07 0.01 0.08 -0.04 1.41 1.53 1ar1B1 LEU 144 H 0.04 0.27 -0.67 -0.55 8.37 7.46 1ar1B1 LEU 144 HA 0.17 0.09 0.18 -0.75 4.35 4.03 1ar1B1 LEU 144 HB2 0.04 0.14 0.06 -0.04 1.64 1.84 1ar1B1 LEU 144 HB3 0.12 0.08 -0.28 -0.04 1.64 1.51 1ar1B1 LEU 144 HG 0.07 0.10 -0.26 -0.04 1.64 1.51 1ar1B1 LEU 144 HD13 0.04 -0.01 -0.10 -0.04 0.93 0.82 1ar1B1 LEU 144 HD23 0.07 0.01 -0.22 -0.04 0.89 0.71 1ar1B1 ALA 145 H 0.06 0.16 0.01 -0.55 8.40 8.08 1ar1B1 ALA 145 HA 0.07 0.21 0.44 -0.75 4.34 4.31 1ar1B1 ALA 145 HB3 0.03 -0.01 0.09 -0.04 1.41 1.49 1ar1B1 ASP 146 H 0.06 0.13 -0.24 -0.55 8.40 7.80 1ar1B1 ASP 146 HA 0.04 0.05 0.31 -0.75 4.63 4.27 1ar1B1 ASP 146 HB2 0.06 0.07 0.01 -0.04 2.71 2.80 1ar1B1 ASP 146 HB3 0.04 0.02 0.05 -0.04 2.70 2.77 1ar1B1 ALA 147 H 0.13 0.32 -0.47 -0.55 8.40 7.83 1ar1B1 ALA 147 HA 0.10 0.09 0.66 -0.75 4.34 4.43 1ar1B1 ALA 147 HB3 0.32 0.01 0.10 -0.04 1.41 1.80 1ar1B1 GLY 148 H 0.04 0.43 -0.24 -0.55 8.43 8.11 1ar1B1 GLY 148 HA2 -0.06 -0.02 0.26 -0.51 4.01 3.69 1ar1B1 GLY 148 HA3 -0.19 0.16 0.65 -0.51 4.01 4.12 1ar1B1 TYR 149 H 0.17 0.40 -0.03 -0.55 8.29 8.28 1ar1B1 TYR 149 HA 0.08 0.15 0.81 -0.75 4.56 4.85 1ar1B1 TYR 149 HB2 0.08 -0.02 -0.13 -0.04 3.06 2.95 1ar1B1 TYR 149 HB3 0.09 -0.04 -0.06 -0.04 2.98 2.93 1ar1B1 TYR 149 HD2 0.18 -0.04 -0.13 -0.04 7.15 7.12 1ar1B1 TYR 149 HE2 0.17 0.03 -0.10 -0.04 6.85 6.91 1ar1B1 SER 150 H 0.19 0.12 0.10 -0.55 8.46 8.32 1ar1B1 SER 150 HA 0.07 0.15 0.53 -0.75 4.49 4.49 1ar1B1 SER 150 HB2 0.05 -0.10 0.10 -0.04 3.95 3.96 1ar1B1 SER 150 HB3 0.07 0.12 0.08 -0.04 3.93 4.15 1ar1B1 GLU 151 H 0.04 0.16 0.14 -0.55 8.60 8.40 1ar1B1 GLU 151 HA 0.03 0.16 0.33 -0.75 4.29 4.05 1ar1B1 GLU 151 HB2 0.01 0.03 0.16 -0.04 2.09 2.25 1ar1B1 GLU 151 HB3 0.01 -0.01 0.10 -0.04 1.99 2.05 1ar1B1 GLU 151 HG2 -0.02 -0.01 -0.03 -0.04 2.34 2.25 1ar1B1 GLU 151 HG3 -0.04 0.04 0.09 -0.04 2.34 2.39 1ar1B1 ASP 152 H 0.04 0.09 -0.15 -0.55 8.40 7.82 1ar1B1 ASP 152 HA 0.03 0.11 0.41 -0.75 4.63 4.43 1ar1B1 ASP 152 HB2 0.01 0.05 0.11 -0.04 2.71 2.84 1ar1B1 ASP 152 HB3 0.02 -0.01 0.07 -0.04 2.70 2.74 1ar1B1 GLU 153 H 0.04 0.40 -0.69 -0.55 8.60 7.81 1ar1B1 GLU 153 HA -0.22 0.14 0.55 -0.75 4.29 4.01 1ar1B1 GLU 153 HB2 0.10 0.18 0.02 -0.04 2.09 2.34 1ar1B1 GLU 153 HB3 -0.18 -0.00 0.10 -0.04 1.99 1.86 1ar1B1 GLU 153 HG2 0.15 0.05 -0.06 -0.04 2.34 2.44 1ar1B1 GLU 153 HG3 0.08 -0.08 -0.20 -0.04 2.34 2.10 1ar1B1 TYR 154 H 0.08 0.25 -0.53 -0.55 8.29 7.54 1ar1B1 TYR 154 HA -0.08 0.08 0.22 -0.75 4.56 4.03 1ar1B1 TYR 154 HB2 -0.03 0.20 0.17 -0.04 3.06 3.35 1ar1B1 TYR 154 HB3 -0.05 -0.10 0.15 -0.04 2.98 2.93 1ar1B1 TYR 154 HD2 -0.01 0.04 -0.05 -0.04 7.15 7.08 1ar1B1 TYR 154 HE2 0.03 0.09 -0.00 -0.04 6.85 6.93 1ar1B1 LEU 155 H -0.25 0.10 0.00 -0.55 8.37 7.67 1ar1B1 LEU 155 HA -0.49 0.12 0.22 -0.75 4.35 3.45 1ar1B1 LEU 155 HB2 -0.27 -0.02 0.09 -0.04 1.64 1.39 1ar1B1 LEU 155 HB3 -0.31 0.11 0.20 -0.04 1.64 1.59 1ar1B1 LEU 155 HG -0.72 -0.11 0.06 -0.04 1.64 0.83 1ar1B1 LEU 155 HD13 -0.18 -0.00 0.02 -0.04 0.93 0.73 1ar1B1 LEU 155 HD23 -0.42 0.03 -0.02 -0.04 0.89 0.44 1ar1B1 LEU 156 H -0.32 0.21 -0.98 -0.55 8.37 6.74 1ar1B1 LEU 156 HA -0.24 0.13 0.76 -0.75 4.35 4.25 1ar1B1 LEU 156 HB2 -1.07 0.12 0.01 -0.04 1.64 0.66 1ar1B1 LEU 156 HB3 -1.13 -0.05 0.00 -0.04 1.64 0.42 1ar1B1 LEU 156 HG -0.32 -0.12 -0.26 -0.04 1.64 0.90 1ar1B1 LEU 156 HD13 -0.40 -0.01 -0.03 -0.04 0.93 0.45 1ar1B1 LEU 156 HD23 -0.17 0.00 -0.12 -0.04 0.89 0.56 1ar1B1 ALA 157 H -0.34 0.51 0.18 -0.55 8.40 8.20 1ar1B1 ALA 157 HA -0.20 0.01 0.45 -0.75 4.34 3.85 1ar1B1 ALA 157 HB3 -0.79 0.01 -0.01 -0.04 1.41 0.58 1ar1B1 THR 158 H 0.00 0.13 0.02 -0.55 8.28 7.88 1ar1B1 THR 158 HA 0.10 0.16 0.69 -0.75 4.39 4.58 1ar1B1 THR 158 HB 0.25 -0.19 -0.12 -0.04 4.32 4.22 1ar1B1 THR 158 HG23 0.22 0.03 -0.46 -0.04 1.22 0.96 1ar1B1 ASP 159 H 0.18 0.49 0.21 -0.55 8.40 8.73 1ar1B1 ASP 159 HA 0.20 0.06 0.41 -0.75 4.63 4.55 1ar1B1 ASP 159 HB2 0.18 0.01 0.08 -0.04 2.71 2.93 1ar1B1 ASP 159 HB3 0.15 0.00 0.11 -0.04 2.70 2.93 1ar1B1 ASN 160 H 0.28 -0.01 0.01 -0.55 8.53 8.27 1ar1B1 ASN 160 HA 0.25 0.27 0.86 -0.75 4.76 5.39 1ar1B1 ASN 160 HB2 0.45 -0.02 0.01 -0.04 2.88 3.27 1ar1B1 ASN 160 HB3 0.20 0.07 -0.15 -0.04 2.79 2.87 1ar1B1 ASN 160 HD21 0.47 -0.03 0.01 -0.04 7.03 7.45 1ar1B1 ASN 160 HD22 0.36 0.04 0.03 -0.04 7.74 8.14 1ar1B1 PRO 161 HA 0.21 0.15 0.69 -0.51 4.44 4.98 1ar1B1 PRO 161 HB2 0.07 -0.01 -0.16 -0.04 2.28 2.14 1ar1B1 PRO 161 HB3 0.20 0.05 -0.09 -0.04 2.02 2.14 1ar1B1 PRO 161 HG2 0.06 -0.05 -0.02 -0.04 2.03 1.98 1ar1B1 PRO 161 HG3 0.10 0.08 -0.00 -0.04 2.03 2.17 1ar1B1 PRO 161 HD2 0.20 0.03 0.21 -0.04 3.68 4.08 1ar1B1 PRO 161 HD3 0.23 0.32 0.13 -0.04 3.65 4.29 1ar1B1 VAL 162 H 0.08 0.57 0.31 -0.55 8.24 8.65 1ar1B1 VAL 162 HA 0.34 0.07 0.60 -0.75 4.13 4.38 1ar1B1 VAL 162 HB -0.01 -0.02 0.18 -0.04 2.12 2.22 1ar1B1 VAL 162 HG13 -0.06 -0.01 -0.20 -0.04 0.97 0.67 1ar1B1 VAL 162 HG23 -0.88 0.00 -0.02 -0.04 0.95 0.01 1ar1B1 VAL 163 H -0.07 0.19 0.08 -0.55 8.24 7.89 1ar1B1 VAL 163 HA -0.15 0.33 1.26 -0.75 4.13 4.81 1ar1B1 VAL 163 HB -0.49 0.04 0.04 -0.04 2.12 1.67 1ar1B1 VAL 163 HG13 -1.06 -0.00 -0.23 -0.04 0.97 -0.37 1ar1B1 VAL 163 HG23 -1.18 -0.03 -0.24 -0.04 0.95 -0.53 1ar1B1 VAL 164 H -0.06 0.73 0.33 -0.55 8.24 8.69 1ar1B1 VAL 164 HA -0.17 0.18 0.69 -0.75 4.13 4.07 1ar1B1 VAL 164 HB -0.11 0.07 -0.05 -0.04 2.12 1.98 1ar1B1 VAL 164 HG13 0.04 -0.01 -0.38 -0.04 0.97 0.58 1ar1B1 VAL 164 HG23 0.09 -0.02 -0.21 -0.04 0.95 0.77 1ar1B1 PRO 165 HA -0.07 0.35 0.66 -0.51 4.44 4.87 1ar1B1 PRO 165 HB2 -0.13 0.05 -0.03 -0.04 2.28 2.14 1ar1B1 PRO 165 HB3 -0.31 -0.03 0.02 -0.04 2.02 1.67 1ar1B1 PRO 165 HG2 -0.25 -0.02 0.04 -0.04 2.03 1.76 1ar1B1 PRO 165 HG3 -0.49 0.07 -0.01 -0.04 2.03 1.57 1ar1B1 PRO 165 HD2 -0.38 0.10 0.14 -0.04 3.68 3.49 1ar1B1 PRO 165 HD3 -1.39 0.17 0.07 -0.04 3.65 2.46 1ar1B1 VAL 166 H -0.01 0.43 0.06 -0.55 8.24 8.16 1ar1B1 VAL 166 HA -0.03 0.04 0.30 -0.75 4.13 3.68 1ar1B1 VAL 166 HB 0.01 0.15 -0.22 -0.04 2.12 2.01 1ar1B1 VAL 166 HG13 0.04 -0.02 -0.47 -0.04 0.97 0.48 1ar1B1 VAL 166 HG23 0.01 -0.01 -0.22 -0.04 0.95 0.69 1ar1B1 GLY 167 H -0.04 0.72 0.24 -0.55 8.43 8.80 1ar1B1 GLY 167 HA2 -0.02 0.02 0.29 -0.51 4.01 3.79 1ar1B1 GLY 167 HA3 -0.02 0.01 0.30 -0.51 4.01 3.79 1ar1B1 LYS 168 H -0.07 0.22 -0.23 -0.55 8.42 7.79 1ar1B1 LYS 168 HA -0.05 0.19 0.99 -0.75 4.32 4.69 1ar1B1 LYS 168 HB2 -0.12 0.19 -0.06 -0.04 1.87 1.85 1ar1B1 LYS 168 HB3 -0.11 -0.04 -0.11 -0.04 1.79 1.49 1ar1B1 LYS 168 HG2 -0.07 -0.00 -0.02 -0.04 1.46 1.32 1ar1B1 LYS 168 HG3 -0.05 -0.00 0.06 -0.04 1.46 1.43 1ar1B1 LYS 168 HD2 -0.04 0.08 -0.36 -0.04 1.69 1.33 1ar1B1 LYS 168 HD3 -0.07 0.01 -0.18 -0.04 1.68 1.40 1ar1B1 LYS 168 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.92 1ar1B1 LYS 168 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.93 1ar1B1 LYS 169 H -0.07 0.14 0.18 -0.55 8.42 8.11 1ar1B1 LYS 169 HA 0.03 0.18 0.60 -0.75 4.32 4.38 1ar1B1 LYS 169 HB2 -0.11 -0.14 0.30 -0.04 1.87 1.88 1ar1B1 LYS 169 HB3 -0.14 0.06 0.02 -0.04 1.79 1.69 1ar1B1 LYS 169 HG2 -0.14 0.03 -0.03 -0.04 1.46 1.28 1ar1B1 LYS 169 HG3 -0.07 -0.02 0.03 -0.04 1.46 1.36 1ar1B1 LYS 169 HD2 -0.15 0.06 0.05 -0.04 1.69 1.61 1ar1B1 LYS 169 HD3 -0.29 -0.03 -0.04 -0.04 1.68 1.28 1ar1B1 LYS 169 HE2 -0.13 0.00 0.00 -0.04 2.99 2.83 1ar1B1 LYS 169 HE3 -0.18 -0.01 0.00 -0.04 2.99 2.76 1ar1B1 VAL 170 H -0.31 0.76 0.49 -0.55 8.24 8.63 1ar1B1 VAL 170 HA -0.21 0.23 0.96 -0.75 4.13 4.36 1ar1B1 VAL 170 HB -1.26 -0.03 0.10 -0.04 2.12 0.88 1ar1B1 VAL 170 HG13 -0.26 -0.01 -0.27 -0.04 0.97 0.39 1ar1B1 VAL 170 HG23 -0.28 0.02 -0.07 -0.04 0.95 0.58 1ar1B1 LEU 171 H -0.13 0.63 0.41 -0.55 8.37 8.74 1ar1B1 LEU 171 HA 0.03 0.19 1.15 -0.75 4.35 4.96 1ar1B1 LEU 171 HB2 -0.03 -0.03 0.03 -0.04 1.64 1.57 1ar1B1 LEU 171 HB3 -0.06 -0.04 0.22 -0.04 1.64 1.72 1ar1B1 LEU 171 HG -0.02 -0.02 -0.22 -0.04 1.64 1.34 1ar1B1 LEU 171 HD13 0.09 0.06 0.01 -0.04 0.93 1.05 1ar1B1 LEU 171 HD23 -0.03 0.01 -0.04 -0.04 0.89 0.79 1ar1B1 VAL 172 H 0.01 0.72 0.37 -0.55 8.24 8.80 1ar1B1 VAL 172 HA -0.17 0.24 1.01 -0.75 4.13 4.45 1ar1B1 VAL 172 HB -0.12 -0.02 0.01 -0.04 2.12 1.95 1ar1B1 VAL 172 HG13 -0.71 -0.02 -0.29 -0.04 0.97 -0.10 1ar1B1 VAL 172 HG23 -0.01 0.00 -0.22 -0.04 0.95 0.68 1ar1B1 GLN 173 H -0.14 0.63 0.41 -0.55 8.47 8.82 1ar1B1 GLN 173 HA -0.04 0.31 1.01 -0.75 4.36 4.89 1ar1B1 GLN 173 HB2 -0.07 -0.08 0.29 -0.04 2.15 2.25 1ar1B1 GLN 173 HB3 -0.04 0.02 0.05 -0.04 2.02 2.01 1ar1B1 GLN 173 HG2 -0.03 0.04 -0.07 -0.04 2.40 2.30 1ar1B1 GLN 173 HG3 -0.05 0.03 -0.10 -0.04 2.39 2.23 1ar1B1 GLN 173 HE21 -0.02 -0.04 -0.04 -0.04 6.97 6.84 1ar1B1 GLN 173 HE22 -0.02 0.02 -0.05 -0.04 7.69 7.60 1ar1B1 VAL 174 H -0.04 0.51 0.17 -0.55 8.24 8.33 1ar1B1 VAL 174 HA -0.08 0.32 1.13 -0.75 4.13 4.74 1ar1B1 VAL 174 HB 0.10 -0.07 -0.04 -0.04 2.12 2.07 1ar1B1 VAL 174 HG13 -0.17 -0.01 -0.22 -0.04 0.97 0.53 1ar1B1 VAL 174 HG23 0.08 0.01 -0.22 -0.04 0.95 0.78 1ar1B1 THR 175 H 0.02 0.49 0.40 -0.55 8.28 8.65 1ar1B1 THR 175 HA 0.02 0.02 0.51 -0.75 4.39 4.20 1ar1B1 THR 175 HB -0.01 0.19 0.17 -0.04 4.32 4.63 1ar1B1 THR 175 HG23 -0.05 -0.01 -0.18 -0.04 1.22 0.94 1ar1B1 ALA 176 H -0.02 0.31 -0.10 -0.55 8.40 8.03 1ar1B1 ALA 176 HA -0.24 0.10 0.82 -0.75 4.34 4.27 1ar1B1 ALA 176 HB3 0.04 -0.02 -0.05 -0.04 1.41 1.34 1ar1B1 THR 177 H -0.19 0.36 0.26 -0.55 8.28 8.17 1ar1B1 THR 177 HA -0.03 0.19 0.94 -0.75 4.39 4.73 1ar1B1 THR 177 HB 0.02 0.01 0.04 -0.04 4.32 4.35 1ar1B1 THR 177 HG23 0.05 0.01 -0.09 -0.04 1.22 1.15 1ar1B1 ASP 178 H -0.05 -0.01 0.14 -0.55 8.40 7.94 1ar1B1 ASP 178 HA -0.05 0.27 1.01 -0.75 4.63 5.11 1ar1B1 ASP 178 HB2 -0.13 0.05 0.10 -0.04 2.71 2.69 1ar1B1 ASP 178 HB3 -0.09 0.05 0.08 -0.04 2.70 2.70 1ar1B1 VAL 179 H -0.08 -0.02 0.11 -0.55 8.24 7.70 1ar1B1 VAL 179 HA -0.11 0.20 0.68 -0.75 4.13 4.15 1ar1B1 VAL 179 HB -0.25 -0.08 0.12 -0.04 2.12 1.87 1ar1B1 VAL 179 HG13 -0.30 -0.03 0.06 -0.04 0.97 0.66 1ar1B1 VAL 179 HG23 -0.09 -0.00 -0.04 -0.04 0.95 0.78 1ar1B1 ILE 180 H -0.16 0.11 0.15 -0.55 8.25 7.80 1ar1B1 ILE 180 HA -0.06 0.41 1.00 -0.75 4.18 4.78 1ar1B1 ILE 180 HB -0.07 -0.04 0.16 -0.04 1.89 1.89 1ar1B1 ILE 180 HG12 -0.02 0.06 0.07 -0.04 1.49 1.56 1ar1B1 ILE 180 HG13 -0.04 -0.05 0.03 -0.04 1.21 1.11 1ar1B1 ILE 180 HG23 0.01 -0.01 -0.17 -0.04 0.93 0.71 1ar1B1 ILE 180 HD13 -0.01 -0.01 -0.02 -0.04 0.88 0.80 1ar1B1 HIS 181 H 0.10 0.48 0.27 -0.55 8.41 8.72 1ar1B1 HIS 181 HA 0.09 0.30 0.66 -0.75 4.63 4.92 1ar1B1 HIS 181 HB2 -0.03 -0.04 -0.02 -0.04 3.26 3.13 1ar1B1 HIS 181 HB3 -0.02 -0.02 0.11 -0.04 3.20 3.23 1ar1B1 HIS 181 HD2 -0.22 0.18 -0.13 -0.04 6.97 6.75 1ar1B1 HIS 181 HE1 -0.44 -0.11 -0.33 -0.04 7.75 6.82 1ar1B1 ALA 182 H 0.46 0.19 0.09 -0.55 8.40 8.59 1ar1B1 ALA 182 HA 0.31 0.09 0.80 -0.75 4.34 4.78 1ar1B1 ALA 182 HB3 0.16 -0.05 -0.25 -0.04 1.41 1.24 1ar1B1 TRP 183 H 0.37 0.51 0.17 -0.55 7.97 8.47 1ar1B1 TRP 183 HA -0.30 0.13 0.73 -0.75 4.62 4.43 1ar1B1 TRP 183 HB2 -0.19 -0.04 -0.06 -0.04 3.23 2.90 1ar1B1 TRP 183 HB3 -0.11 -0.00 -0.04 -0.04 3.23 3.04 1ar1B1 TRP 183 HD1 -2.55 0.00 -0.13 -0.04 7.22 4.50 1ar1B1 TRP 183 HE1 -0.38 0.01 -0.12 -0.04 10.20 9.67 1ar1B1 TRP 183 HE3 -0.10 -0.03 -0.41 -0.04 7.59 7.00 1ar1B1 TRP 183 HZ2 -0.18 0.01 -0.20 -0.04 7.44 7.03 1ar1B1 TRP 183 HZ3 -0.10 -0.01 -0.29 -0.04 7.13 6.69 1ar1B1 TRP 183 HH2 -0.07 -0.00 -0.25 -0.04 7.19 6.83 1ar1B1 THR 184 H -0.96 0.29 0.10 -0.55 8.28 7.17 1ar1B1 THR 184 HA -0.36 0.16 0.48 -0.75 4.39 3.91 1ar1B1 THR 184 HB -0.11 -0.01 -0.34 -0.04 4.32 3.82 1ar1B1 THR 184 HG23 -0.21 0.01 -0.10 -0.04 1.22 0.89 1ar1B1 ILE 185 H -0.44 0.48 -0.00 -0.55 8.25 7.73 1ar1B1 ILE 185 HA -0.56 0.34 0.61 -0.75 4.18 3.82 1ar1B1 ILE 185 HB -0.80 -0.06 0.00 -0.04 1.89 0.99 1ar1B1 ILE 185 HG12 -1.33 -0.06 -0.52 -0.04 1.49 -0.46 1ar1B1 ILE 185 HG13 -0.69 -0.02 -0.22 -0.04 1.21 0.24 1ar1B1 ILE 185 HG23 -1.48 -0.03 -0.18 -0.04 0.93 -0.79 1ar1B1 ILE 185 HD13 -0.57 0.05 -0.28 -0.04 0.88 0.04 1ar1B1 PRO 186 HA -0.13 0.10 0.52 -0.51 4.44 4.41 1ar1B1 PRO 186 HB2 -0.09 -0.02 0.09 -0.04 2.28 2.21 1ar1B1 PRO 186 HB3 -0.04 0.04 0.06 -0.04 2.02 2.04 1ar1B1 PRO 186 HG2 -0.10 0.08 0.02 -0.04 2.03 1.99 1ar1B1 PRO 186 HG3 -0.12 0.05 0.02 -0.04 2.03 1.95 1ar1B1 PRO 186 HD2 -0.24 0.41 0.27 -0.04 3.68 4.08 1ar1B1 PRO 186 HD3 -0.28 0.15 0.00 -0.04 3.65 3.48 1ar1B1 ALA 187 H -0.26 0.23 -0.12 -0.55 8.40 7.70 1ar1B1 ALA 187 HA -0.08 0.13 0.12 -0.75 4.34 3.76 1ar1B1 ALA 187 HB3 -0.13 0.03 0.02 -0.04 1.41 1.29 1ar1B1 PHE 188 H -0.35 0.34 -0.78 -0.55 8.34 7.01 1ar1B1 PHE 188 HA -0.29 0.06 0.87 -0.75 4.62 4.51 1ar1B1 PHE 188 HB2 -0.50 0.07 -0.08 -0.04 3.15 2.61 1ar1B1 PHE 188 HB3 -0.45 -0.02 0.01 -0.04 3.06 2.55 1ar1B1 PHE 188 HD2 -0.92 0.07 -0.46 -0.04 7.28 5.93 1ar1B1 PHE 188 HE2 -0.97 0.02 -0.17 -0.04 7.38 6.22 1ar1B1 PHE 188 HZ -0.81 0.04 -0.15 -0.04 7.32 6.35 1ar1B1 ALA 189 H -0.14 0.63 0.04 -0.55 8.40 8.39 1ar1B1 ALA 189 HA -0.11 0.05 0.36 -0.75 4.34 3.89 1ar1B1 ALA 189 HB3 -0.12 -0.00 -0.09 -0.04 1.41 1.16 1ar1B1 VAL 190 H -0.15 0.25 -0.08 -0.55 8.24 7.71 1ar1B1 VAL 190 HA -0.05 0.26 0.92 -0.75 4.13 4.50 1ar1B1 VAL 190 HB 0.08 0.00 -0.10 -0.04 2.12 2.07 1ar1B1 VAL 190 HG13 -0.06 0.06 -0.13 -0.04 0.97 0.80 1ar1B1 VAL 190 HG23 -0.17 -0.07 -0.15 -0.04 0.95 0.52 1ar1B1 LYS 191 H 0.02 0.31 0.07 -0.55 8.42 8.27 1ar1B1 LYS 191 HA 0.03 0.34 0.62 -0.75 4.32 4.56 1ar1B1 LYS 191 HB2 -0.04 0.05 -0.12 -0.04 1.87 1.72 1ar1B1 LYS 191 HB3 0.00 -0.03 -0.10 -0.04 1.79 1.62 1ar1B1 LYS 191 HG2 0.05 -0.03 -0.41 -0.04 1.46 1.02 1ar1B1 LYS 191 HG3 0.03 0.04 -0.15 -0.04 1.46 1.33 1ar1B1 LYS 191 HD2 0.02 -0.03 -0.12 -0.04 1.69 1.51 1ar1B1 LYS 191 HD3 0.03 0.03 -0.12 -0.04 1.68 1.57 1ar1B1 LYS 191 HE2 -0.01 0.00 -0.11 -0.04 2.99 2.83 1ar1B1 LYS 191 HE3 -0.04 0.02 -0.11 -0.04 2.99 2.82 1ar1B1 GLN 192 H 0.15 0.62 0.23 -0.55 8.47 8.93 1ar1B1 GLN 192 HA 0.09 0.12 0.73 -0.75 4.36 4.55 1ar1B1 GLN 192 HB2 0.12 0.04 -0.25 -0.04 2.15 2.01 1ar1B1 GLN 192 HB3 0.15 -0.07 -0.09 -0.04 2.02 1.97 1ar1B1 GLN 192 HG2 0.07 -0.00 -0.15 -0.04 2.40 2.27 1ar1B1 GLN 192 HG3 0.09 0.15 -0.04 -0.04 2.39 2.55 1ar1B1 GLN 192 HE21 0.05 -0.04 0.14 -0.04 6.97 7.09 1ar1B1 GLN 192 HE22 0.07 0.03 0.08 -0.04 7.69 7.83 1ar1B1 ASP 193 H 0.08 0.15 0.12 -0.55 8.40 8.21 1ar1B1 ASP 193 HA 0.15 0.09 0.80 -0.75 4.63 4.91 1ar1B1 ASP 193 HB2 0.06 -0.03 0.10 -0.04 2.71 2.81 1ar1B1 ASP 193 HB3 0.07 0.06 -0.04 -0.04 2.70 2.75 1ar1B1 ALA 194 H 0.22 0.78 0.15 -0.55 8.40 9.00 1ar1B1 ALA 194 HA 0.12 0.15 0.56 -0.75 4.34 4.42 1ar1B1 ALA 194 HB3 0.27 -0.03 -0.18 -0.04 1.41 1.42 1ar1B1 VAL 195 H 0.05 0.31 0.02 -0.55 8.24 8.06 1ar1B1 VAL 195 HA 0.01 0.21 0.90 -0.75 4.13 4.51 1ar1B1 VAL 195 HB 0.02 -0.01 0.03 -0.04 2.12 2.12 1ar1B1 VAL 195 HG13 0.00 0.04 -0.18 -0.04 0.97 0.80 1ar1B1 VAL 195 HG23 0.03 -0.01 -0.21 -0.04 0.95 0.71 1ar1B1 PRO 196 HA -0.02 0.19 0.45 -0.51 4.44 4.54 1ar1B1 PRO 196 HB2 -0.02 -0.04 0.02 -0.04 2.28 2.20 1ar1B1 PRO 196 HB3 -0.02 0.14 -0.09 -0.04 2.02 2.01 1ar1B1 PRO 196 HG2 -0.04 0.25 -0.31 -0.04 2.03 1.90 1ar1B1 PRO 196 HG3 -0.03 -0.09 -0.57 -0.04 2.03 1.30 1ar1B1 PRO 196 HD2 -0.02 0.05 0.04 -0.04 3.68 3.70 1ar1B1 PRO 196 HD3 -0.01 0.24 0.02 -0.04 3.65 3.86 1ar1B1 GLY 197 H -0.01 0.18 0.25 -0.55 8.43 8.30 1ar1B1 GLY 197 HA2 -0.01 -0.02 0.36 -0.51 4.01 3.83 1ar1B1 GLY 197 HA3 -0.01 0.10 0.57 -0.51 4.01 4.17 1ar1B1 ARG 198 H -0.00 0.42 -0.02 -0.55 8.46 8.31 1ar1B1 ARG 198 HA 0.00 0.11 0.87 -0.75 4.34 4.57 1ar1B1 ARG 198 HB2 0.01 0.09 -0.01 -0.04 1.90 1.94 1ar1B1 ARG 198 HB3 0.01 -0.04 -0.08 -0.04 1.80 1.64 1ar1B1 ARG 198 HG2 0.00 -0.01 -0.02 -0.04 1.67 1.61 1ar1B1 ARG 198 HG3 0.00 0.06 -0.35 -0.04 1.67 1.34 1ar1B1 ARG 198 HD2 0.01 0.00 -0.11 -0.04 3.22 3.08 1ar1B1 ARG 198 HD3 0.01 -0.03 -0.06 -0.04 3.22 3.10 1ar1B1 ILE 199 H 0.00 0.16 0.09 -0.55 8.25 7.95 1ar1B1 ILE 199 HA -0.00 0.38 1.17 -0.75 4.18 4.98 1ar1B1 ILE 199 HB -0.01 -0.06 0.16 -0.04 1.89 1.95 1ar1B1 ILE 199 HG12 -0.02 0.08 -0.13 -0.04 1.49 1.39 1ar1B1 ILE 199 HG13 -0.01 -0.10 -0.31 -0.04 1.21 0.75 1ar1B1 ILE 199 HG23 -0.01 0.00 -0.11 -0.04 0.93 0.77 1ar1B1 ILE 199 HD13 -0.01 -0.01 -0.06 -0.04 0.88 0.76 1ar1B1 ALA 200 H 0.02 0.43 0.21 -0.55 8.40 8.51 1ar1B1 ALA 200 HA 0.02 0.07 0.72 -0.75 4.34 4.39 1ar1B1 ALA 200 HB3 0.04 0.00 0.13 -0.04 1.41 1.55 1ar1B1 GLN 201 H 0.04 0.15 0.27 -0.55 8.47 8.38 1ar1B1 GLN 201 HA 0.02 0.38 1.23 -0.75 4.36 5.25 1ar1B1 GLN 201 HB2 0.05 -0.04 0.07 -0.04 2.15 2.19 1ar1B1 GLN 201 HB3 0.06 -0.01 0.06 -0.04 2.02 2.09 1ar1B1 GLN 201 HG2 0.00 0.06 -0.11 -0.04 2.40 2.31 1ar1B1 GLN 201 HG3 0.01 -0.01 -0.26 -0.04 2.39 2.10 1ar1B1 GLN 201 HE21 -0.01 -0.00 -0.04 -0.04 6.97 6.87 1ar1B1 GLN 201 HE22 -0.01 0.01 -0.07 -0.04 7.69 7.57 1ar1B1 LEU 202 H 0.08 0.57 0.36 -0.55 8.37 8.83 1ar1B1 LEU 202 HA 0.13 0.13 0.58 -0.75 4.35 4.44 1ar1B1 LEU 202 HB2 0.12 0.02 0.10 -0.04 1.64 1.83 1ar1B1 LEU 202 HB3 0.11 0.08 -0.20 -0.04 1.64 1.60 1ar1B1 LEU 202 HG 0.09 0.04 -0.06 -0.04 1.64 1.66 1ar1B1 LEU 202 HD13 0.40 -0.01 -0.38 -0.04 0.93 0.89 1ar1B1 LEU 202 HD23 0.35 -0.04 -0.26 -0.04 0.89 0.91 1ar1B1 TRP 203 H -0.01 0.32 0.25 -0.55 7.97 7.98 1ar1B1 TRP 203 HA -0.06 0.30 1.10 -0.75 4.62 5.20 1ar1B1 TRP 203 HB2 -0.12 -0.01 0.12 -0.04 3.23 3.18 1ar1B1 TRP 203 HB3 -0.05 -0.05 -0.03 -0.04 3.23 3.07 1ar1B1 TRP 203 HD1 0.01 -0.07 -0.11 -0.04 7.22 7.00 1ar1B1 TRP 203 HE1 0.01 0.21 -0.03 -0.04 10.20 10.36 1ar1B1 TRP 203 HE3 -0.13 -0.02 -0.05 -0.04 7.59 7.36 1ar1B1 TRP 203 HZ2 0.01 0.17 0.02 -0.04 7.44 7.59 1ar1B1 TRP 203 HZ3 -0.06 -0.07 -0.13 -0.04 7.13 6.83 1ar1B1 TRP 203 HH2 -0.01 -0.07 -0.01 -0.04 7.19 7.05 1ar1B1 PHE 204 H 0.04 0.50 0.37 -0.55 8.34 8.70 1ar1B1 PHE 204 HA -0.98 0.02 0.45 -0.75 4.62 3.36 1ar1B1 PHE 204 HB2 -0.41 -0.07 0.12 -0.04 3.15 2.74 1ar1B1 PHE 204 HB3 -0.35 0.28 0.03 -0.04 3.06 2.99 1ar1B1 PHE 204 HD2 -0.30 -0.00 -0.53 -0.04 7.28 6.42 1ar1B1 PHE 204 HE2 -0.02 -0.01 -0.24 -0.04 7.38 7.06 1ar1B1 PHE 204 HZ 0.17 0.00 -0.23 -0.04 7.32 7.22 1ar1B1 SER 205 H -0.07 0.21 0.25 -0.55 8.46 8.30 1ar1B1 SER 205 HA -0.11 0.31 0.84 -0.75 4.49 4.78 1ar1B1 SER 205 HB2 0.00 -0.01 -0.13 -0.04 3.95 3.77 1ar1B1 SER 205 HB3 0.11 0.03 -0.26 -0.04 3.93 3.77 1ar1B1 VAL 206 H -0.13 0.20 0.14 -0.55 8.24 7.89 1ar1B1 VAL 206 HA -0.43 0.41 1.04 -0.75 4.13 4.40 1ar1B1 VAL 206 HB -0.09 -0.09 0.02 -0.04 2.12 1.92 1ar1B1 VAL 206 HG13 -0.19 -0.01 0.00 -0.04 0.97 0.73 1ar1B1 VAL 206 HG23 -0.53 0.01 -0.13 -0.04 0.95 0.26 1ar1B1 ASP 207 H -0.10 0.59 0.20 -0.55 8.40 8.54 1ar1B1 ASP 207 HA 0.00 0.03 0.36 -0.75 4.63 4.27 1ar1B1 ASP 207 HB2 0.05 0.03 0.05 -0.04 2.71 2.80 1ar1B1 ASP 207 HB3 0.07 -0.00 -0.05 -0.04 2.70 2.67 1ar1B1 GLN 208 H 0.08 0.19 -0.07 -0.55 8.47 8.12 1ar1B1 GLN 208 HA 0.05 0.11 0.67 -0.75 4.36 4.44 1ar1B1 GLN 208 HB2 0.06 0.02 0.07 -0.04 2.15 2.25 1ar1B1 GLN 208 HB3 0.06 0.05 -0.22 -0.04 2.02 1.87 1ar1B1 GLN 208 HG2 0.12 -0.08 -0.11 -0.04 2.40 2.28 1ar1B1 GLN 208 HG3 0.16 0.04 -0.27 -0.04 2.39 2.29 1ar1B1 GLN 208 HE21 0.05 -0.00 -0.06 -0.04 6.97 6.92 1ar1B1 GLN 208 HE22 0.09 -0.01 -0.09 -0.04 7.69 7.64 1ar1B1 GLU 209 H 0.05 0.08 0.11 -0.55 8.60 8.29 1ar1B1 GLU 209 HA 0.07 0.14 0.39 -0.75 4.29 4.13 1ar1B1 GLU 209 HB2 0.02 -0.01 0.18 -0.04 2.09 2.24 1ar1B1 GLU 209 HB3 0.01 0.12 0.16 -0.04 1.99 2.24 1ar1B1 GLU 209 HG2 0.03 -0.11 -0.01 -0.04 2.34 2.21 1ar1B1 GLU 209 HG3 0.03 -0.02 0.08 -0.04 2.34 2.39 1ar1B1 GLY 210 H 0.04 0.40 0.46 -0.55 8.43 8.79 1ar1B1 GLY 210 HA2 -0.14 0.10 0.44 -0.51 4.01 3.91 1ar1B1 GLY 210 HA3 -0.25 0.02 0.52 -0.51 4.01 3.79 1ar1B1 VAL 211 H -0.44 0.62 0.47 -0.55 8.24 8.35 1ar1B1 VAL 211 HA -0.30 0.26 1.06 -0.75 4.13 4.39 1ar1B1 VAL 211 HB -0.34 -0.13 0.05 -0.04 2.12 1.65 1ar1B1 VAL 211 HG13 -0.33 0.01 -0.15 -0.04 0.97 0.46 1ar1B1 VAL 211 HG23 -0.14 0.06 -0.27 -0.04 0.95 0.56 1ar1B1 TYR 212 H -0.25 0.66 0.35 -0.55 8.29 8.50 1ar1B1 TYR 212 HA -0.40 0.07 1.03 -0.75 4.56 4.50 1ar1B1 TYR 212 HB2 -0.37 0.03 0.08 -0.04 3.06 2.76 1ar1B1 TYR 212 HB3 -0.58 -0.03 0.02 -0.04 2.98 2.35 1ar1B1 TYR 212 HD2 -0.02 0.07 -0.04 -0.04 7.15 7.12 1ar1B1 TYR 212 HE2 0.07 0.05 -0.10 -0.04 6.85 6.84 1ar1B1 PHE 213 H -0.14 0.66 0.37 -0.55 8.34 8.67 1ar1B1 PHE 213 HA -0.13 0.30 0.98 -0.75 4.62 5.02 1ar1B1 PHE 213 HB2 -0.10 0.03 0.16 -0.04 3.15 3.20 1ar1B1 PHE 213 HB3 -0.11 0.03 0.13 -0.04 3.06 3.06 1ar1B1 PHE 213 HD2 -0.06 0.17 0.04 -0.04 7.28 7.39 1ar1B1 PHE 213 HE2 -0.00 -0.02 -0.15 -0.04 7.38 7.17 1ar1B1 PHE 213 HZ 0.17 -0.02 -0.11 -0.04 7.32 7.32 1ar1B1 GLY 214 H 0.00 0.61 0.44 -0.55 8.43 8.93 1ar1B1 GLY 214 HA2 -0.22 -0.02 0.64 -0.51 4.01 3.91 1ar1B1 GLY 214 HA3 -0.41 0.26 0.46 -0.51 4.01 3.80 1ar1B1 GLN 215 H -0.17 0.17 0.16 -0.55 8.47 8.09 1ar1B1 GLN 215 HA -0.03 0.16 0.81 -0.75 4.36 4.54 1ar1B1 GLN 215 HB2 -0.10 -0.05 -0.01 -0.04 2.15 1.95 1ar1B1 GLN 215 HB3 -0.11 0.05 0.07 -0.04 2.02 1.99 1ar1B1 GLN 215 HG2 -0.11 0.19 0.02 -0.04 2.40 2.45 1ar1B1 GLN 215 HG3 -0.11 -0.13 -0.37 -0.04 2.39 1.74 1ar1B1 GLN 215 HE21 -0.19 -0.10 -0.02 -0.04 6.97 6.63 1ar1B1 GLN 215 HE22 -0.18 0.21 0.04 -0.04 7.69 7.71 1ar1B1 CYS 216 H 0.07 0.15 0.05 -0.55 8.50 8.23 1ar1B1 CYS 216 HA 0.36 0.19 0.53 -0.75 4.58 4.90 1ar1B1 CYS 216 HB2 0.32 0.12 0.18 -0.04 2.97 3.54 1ar1B1 CYS 216 HB3 0.03 0.18 0.19 -0.04 2.97 3.33 1ar1B1 SER 217 H 0.22 0.42 0.26 -0.55 8.46 8.82 1ar1B1 SER 217 HA 0.13 0.22 0.89 -0.75 4.49 4.98 1ar1B1 SER 217 HB2 0.06 0.00 -0.06 -0.04 3.95 3.91 1ar1B1 SER 217 HB3 0.06 -0.03 0.09 -0.04 3.93 4.00 1ar1B1 GLU 218 H 0.38 0.23 -0.39 -0.55 8.60 8.29 1ar1B1 GLU 218 HA 0.07 0.05 0.35 -0.75 4.29 4.00 1ar1B1 GLU 218 HB2 0.10 0.10 -0.43 -0.04 2.09 1.83 1ar1B1 GLU 218 HB3 0.09 -0.09 -0.44 -0.04 1.99 1.51 1ar1B1 GLU 218 HG2 0.01 -0.03 -0.22 -0.04 2.34 2.06 1ar1B1 GLU 218 HG3 -0.03 0.14 -0.22 -0.04 2.34 2.19 1ar1B1 LEU 219 H -0.18 0.12 0.04 -0.55 8.37 7.80 1ar1B1 LEU 219 HA -1.30 -0.06 0.41 -0.75 4.35 2.65 1ar1B1 LEU 219 HB2 -0.26 0.02 0.13 -0.04 1.64 1.49 1ar1B1 LEU 219 HB3 -0.16 0.04 0.12 -0.04 1.64 1.60 1ar1B1 LEU 219 HG -0.12 -0.03 -0.15 -0.04 1.64 1.30 1ar1B1 LEU 219 HD13 -0.22 -0.02 0.05 -0.04 0.93 0.70 1ar1B1 LEU 219 HD23 -0.07 0.01 -0.01 -0.04 0.89 0.78 1ar1B1 CYS 220 H -0.02 -0.03 0.27 -0.55 8.50 8.18 1ar1B1 CYS 220 HA -0.09 0.26 0.99 -0.75 4.58 4.97 1ar1B1 CYS 220 HB2 -0.29 -0.13 0.09 -0.04 2.97 2.59 1ar1B1 CYS 220 HB3 -0.22 0.35 -0.01 -0.04 2.97 3.05 1ar1B1 GLY 221 H 0.15 0.10 0.16 -0.55 8.43 8.29 1ar1B1 GLY 221 HA2 0.27 0.10 0.28 -0.51 4.01 4.15 1ar1B1 GLY 221 HA3 0.91 0.23 0.92 -0.51 4.01 5.57 1ar1B1 ILE 222 H -0.02 0.22 0.15 -0.55 8.25 8.04 1ar1B1 ILE 222 HA -0.10 0.09 0.39 -0.75 4.18 3.79 1ar1B1 ILE 222 HB -0.14 0.02 0.14 -0.04 1.89 1.86 1ar1B1 ILE 222 HG12 -0.28 0.03 -0.10 -0.04 1.49 1.09 1ar1B1 ILE 222 HG13 -0.13 -0.00 0.15 -0.04 1.21 1.19 1ar1B1 ILE 222 HG23 -0.70 0.02 0.03 -0.04 0.93 0.24 1ar1B1 ILE 222 HD13 -0.12 0.01 0.02 -0.04 0.88 0.76 1ar1B1 ASN 223 H -1.27 0.07 -0.52 -0.55 8.53 6.27 1ar1B1 ASN 223 HA -0.07 0.23 0.95 -0.75 4.76 5.11 1ar1B1 ASN 223 HB2 -1.52 0.02 0.02 -0.04 2.88 1.36 1ar1B1 ASN 223 HB3 -0.15 0.08 0.16 -0.04 2.79 2.83 1ar1B1 ASN 223 HD21 -0.35 0.01 -0.05 -0.04 7.03 6.60 1ar1B1 ASN 223 HD22 -0.53 0.05 -0.04 -0.04 7.74 7.18 1ar1B1 HIS 224 H 0.13 0.38 -0.18 -0.55 8.41 8.20 1ar1B1 HIS 224 HA 0.28 0.12 0.38 -0.75 4.63 4.66 1ar1B1 HIS 224 HB2 0.18 -0.37 0.20 -0.04 3.26 3.24 1ar1B1 HIS 224 HB3 0.07 0.17 0.18 -0.04 3.20 3.58 1ar1B1 HIS 224 HD2 -0.01 0.02 -0.08 -0.04 6.97 6.87 1ar1B1 HIS 224 HE1 0.05 -0.16 -0.44 -0.04 7.75 7.15 1ar1B1 ALA 225 H -0.08 0.06 -0.28 -0.55 8.40 7.55 1ar1B1 ALA 225 HA -0.36 0.16 0.41 -0.75 4.34 3.80 1ar1B1 ALA 225 HB3 -0.50 0.01 0.05 -0.04 1.41 0.92 1ar1B1 TYR 226 H 0.06 0.27 -0.57 -0.55 8.29 7.50 1ar1B1 TYR 226 HA -0.06 0.28 0.93 -0.75 4.56 4.95 1ar1B1 TYR 226 HB2 -0.06 0.00 0.14 -0.04 3.06 3.09 1ar1B1 TYR 226 HB3 -0.03 0.03 0.18 -0.04 2.98 3.12 1ar1B1 TYR 226 HD2 -0.15 0.00 -0.01 -0.04 7.15 6.95 1ar1B1 TYR 226 HE2 -0.10 0.00 -0.01 -0.04 6.85 6.71 1ar1B1 MET 227 H 0.10 0.14 -0.30 -0.55 8.47 7.86 1ar1B1 MET 227 HA 0.24 0.12 0.67 -0.75 4.52 4.80 1ar1B1 MET 227 HB2 0.07 -0.04 0.03 -0.04 2.15 2.16 1ar1B1 MET 227 HB3 0.22 0.10 -0.36 -0.04 2.03 1.95 1ar1B1 MET 227 HG2 0.23 0.05 -0.10 -0.04 2.63 2.77 1ar1B1 MET 227 HG3 0.25 -0.03 0.11 -0.04 2.56 2.85 1ar1B1 MET 227 HE3 -1.03 -0.01 0.04 -0.04 2.10 1.05 1ar1B1 PRO 228 HA 0.10 -0.01 0.54 -0.51 4.44 4.56 1ar1B1 PRO 228 HB2 -0.00 0.36 0.25 -0.04 2.28 2.84 1ar1B1 PRO 228 HB3 -0.05 0.14 0.35 -0.04 2.02 2.41 1ar1B1 PRO 228 HG2 0.09 -0.06 -0.44 -0.04 2.03 1.58 1ar1B1 PRO 228 HG3 -0.03 0.08 -0.42 -0.04 2.03 1.62 1ar1B1 PRO 228 HD2 0.15 0.00 -0.09 -0.04 3.68 3.70 1ar1B1 PRO 228 HD3 0.05 0.11 -0.04 -0.04 3.65 3.73 1ar1B1 ILE 229 H -0.02 0.71 0.44 -0.55 8.25 8.83 1ar1B1 ILE 229 HA 0.08 0.10 0.75 -0.75 4.18 4.35 1ar1B1 ILE 229 HB -0.42 -0.05 0.06 -0.04 1.89 1.44 1ar1B1 ILE 229 HG12 -0.95 0.03 -0.16 -0.04 1.49 0.37 1ar1B1 ILE 229 HG13 -0.31 -0.00 -0.54 -0.04 1.21 0.31 1ar1B1 ILE 229 HG23 -0.26 -0.01 -0.14 -0.04 0.93 0.46 1ar1B1 ILE 229 HD13 -1.52 0.02 -0.08 -0.04 0.88 -0.73 1ar1B1 VAL 230 H 0.11 0.22 0.13 -0.55 8.24 8.16 1ar1B1 VAL 230 HA 0.07 0.28 0.87 -0.75 4.13 4.60 1ar1B1 VAL 230 HB 0.19 -0.03 0.06 -0.04 2.12 2.30 1ar1B1 VAL 230 HG13 0.14 -0.00 -0.23 -0.04 0.97 0.83 1ar1B1 VAL 230 HG23 0.32 0.01 -0.13 -0.04 0.95 1.11 1ar1B1 VAL 231 H -0.05 0.66 0.29 -0.55 8.24 8.59 1ar1B1 VAL 231 HA 0.06 0.36 1.05 -0.75 4.13 4.84 1ar1B1 VAL 231 HB 0.16 0.02 0.01 -0.04 2.12 2.27 1ar1B1 VAL 231 HG13 -0.00 -0.01 -0.19 -0.04 0.97 0.72 1ar1B1 VAL 231 HG23 0.32 -0.01 -0.26 -0.04 0.95 0.95 1ar1B1 LYS 232 H 0.01 0.65 0.26 -0.55 8.42 8.79 1ar1B1 LYS 232 HA 0.02 0.28 1.08 -0.75 4.32 4.95 1ar1B1 LYS 232 HB2 -0.10 -0.04 0.06 -0.04 1.87 1.75 1ar1B1 LYS 232 HB3 -0.06 0.02 0.00 -0.04 1.79 1.71 1ar1B1 LYS 232 HG2 -0.04 -0.00 -0.15 -0.04 1.46 1.23 1ar1B1 LYS 232 HG3 0.02 -0.04 -0.22 -0.04 1.46 1.18 1ar1B1 LYS 232 HD2 -0.02 -0.01 -0.06 -0.04 1.69 1.56 1ar1B1 LYS 232 HD3 -0.05 0.00 -0.08 -0.04 1.68 1.51 1ar1B1 LYS 232 HE2 0.07 -0.08 -0.12 -0.04 2.99 2.82 1ar1B1 LYS 232 HE3 0.14 -0.00 -0.10 -0.04 2.99 2.99 1ar1B1 ALA 233 H 0.13 0.63 0.35 -0.55 8.40 8.95 1ar1B1 ALA 233 HA 0.04 0.47 1.04 -0.75 4.34 5.13 1ar1B1 ALA 233 HB3 0.18 -0.02 -0.00 -0.04 1.41 1.52 1ar1B1 VAL 234 H 0.01 0.61 0.34 -0.55 8.24 8.65 1ar1B1 VAL 234 HA 0.03 0.15 0.92 -0.75 4.13 4.47 1ar1B1 VAL 234 HB 0.05 -0.08 -0.01 -0.04 2.12 2.04 1ar1B1 VAL 234 HG13 -0.01 0.02 -0.30 -0.04 0.97 0.64 1ar1B1 VAL 234 HG23 0.07 0.04 -0.30 -0.04 0.95 0.72 1ar1B1 SER 235 H 0.04 0.17 0.18 -0.55 8.46 8.31 1ar1B1 SER 235 HA 0.03 0.13 0.40 -0.75 4.49 4.30 1ar1B1 SER 235 HB2 0.04 -0.01 0.16 -0.04 3.95 4.10 1ar1B1 SER 235 HB3 0.03 0.13 0.19 -0.04 3.93 4.24 1ar1B1 GLN 236 H 0.05 0.24 0.20 -0.55 8.47 8.41 1ar1B1 GLN 236 HA 0.14 0.13 0.44 -0.75 4.36 4.32 1ar1B1 GLN 236 HB2 0.04 0.12 0.14 -0.04 2.15 2.41 1ar1B1 GLN 236 HB3 0.06 -0.05 0.13 -0.04 2.02 2.12 1ar1B1 GLN 236 HG2 0.06 0.04 -0.02 -0.04 2.40 2.45 1ar1B1 GLN 236 HG3 0.10 -0.03 -0.25 -0.04 2.39 2.17 1ar1B1 GLN 236 HE21 0.23 0.07 -0.01 -0.04 6.97 7.22 1ar1B1 GLN 236 HE22 0.14 -0.02 -0.02 -0.04 7.69 7.75 1ar1B1 GLU 237 H 0.07 0.07 -0.21 -0.55 8.60 7.98 1ar1B1 GLU 237 HA 0.07 0.12 0.40 -0.75 4.29 4.13 1ar1B1 GLU 237 HB2 0.04 0.03 0.09 -0.04 2.09 2.22 1ar1B1 GLU 237 HB3 0.05 -0.06 0.08 -0.04 1.99 2.01 1ar1B1 GLU 237 HG2 0.05 0.02 -0.24 -0.04 2.34 2.12 1ar1B1 GLU 237 HG3 0.04 0.02 0.02 -0.04 2.34 2.38 1ar1B1 LYS 238 H 0.08 0.04 -0.20 -0.55 8.42 7.79 1ar1B1 LYS 238 HA 0.08 0.05 0.37 -0.75 4.32 4.07 1ar1B1 LYS 238 HB2 0.08 0.04 0.04 -0.04 1.87 1.99 1ar1B1 LYS 238 HB3 0.08 0.04 -0.09 -0.04 1.79 1.78 1ar1B1 LYS 238 HG2 0.05 0.07 0.06 -0.04 1.46 1.61 1ar1B1 LYS 238 HG3 0.05 -0.11 0.08 -0.04 1.46 1.44 1ar1B1 LYS 238 HD2 0.04 -0.19 0.09 -0.04 1.69 1.59 1ar1B1 LYS 238 HD3 0.04 0.22 0.07 -0.04 1.68 1.96 1ar1B1 LYS 238 HE2 0.03 0.06 0.07 -0.04 2.99 3.11 1ar1B1 LYS 238 HE3 0.03 -0.11 0.08 -0.04 2.99 2.95 1ar1B1 TYR 239 H 0.22 0.46 -0.39 -0.55 8.29 8.03 1ar1B1 TYR 239 HA 0.16 0.02 0.25 -0.75 4.56 4.23 1ar1B1 TYR 239 HB2 0.04 0.00 -0.17 -0.04 3.06 2.89 1ar1B1 TYR 239 HB3 0.07 0.05 0.05 -0.04 2.98 3.11 1ar1B1 TYR 239 HD2 0.03 -0.01 -0.23 -0.04 7.15 6.90 1ar1B1 TYR 239 HE2 0.18 0.11 -0.09 -0.04 6.85 7.00 1ar1B1 GLU 240 H 0.14 0.54 -0.14 -0.55 8.60 8.60 1ar1B1 GLU 240 HA -0.08 0.07 0.45 -0.75 4.29 3.98 1ar1B1 GLU 240 HB2 0.06 0.11 0.16 -0.04 2.09 2.38 1ar1B1 GLU 240 HB3 0.02 -0.03 -0.02 -0.04 1.99 1.92 1ar1B1 GLU 240 HG2 0.10 -0.00 0.03 -0.04 2.34 2.43 1ar1B1 GLU 240 HG3 0.14 0.16 0.06 -0.04 2.34 2.66 1ar1B1 ALA 241 H 0.06 0.37 -0.22 -0.55 8.40 8.06 1ar1B1 ALA 241 HA -0.01 0.05 0.46 -0.75 4.34 4.09 1ar1B1 ALA 241 HB3 0.05 0.02 0.11 -0.04 1.41 1.55 1ar1B1 TRP 242 H 0.22 0.58 0.02 -0.55 7.97 8.23 1ar1B1 TRP 242 HA -0.05 -0.05 0.38 -0.75 4.62 4.14 1ar1B1 TRP 242 HB2 -0.01 -0.09 0.06 -0.04 3.23 3.15 1ar1B1 TRP 242 HB3 -0.07 0.10 0.07 -0.04 3.23 3.30 1ar1B1 TRP 242 HD1 0.00 -0.08 0.00 -0.04 7.22 7.10 1ar1B1 TRP 242 HE1 -0.05 0.07 -0.03 -0.04 10.20 10.15 1ar1B1 TRP 242 HE3 -0.40 0.12 -0.15 -0.04 7.59 7.13 1ar1B1 TRP 242 HZ2 -0.41 0.07 -0.03 -0.04 7.44 7.03 1ar1B1 TRP 242 HZ3 -0.24 0.03 -0.06 -0.04 7.13 6.82 1ar1B1 TRP 242 HH2 -0.63 -0.01 -0.04 -0.04 7.19 6.46 1ar1B1 LEU 243 H 0.01 0.53 -0.42 -0.55 8.37 7.95 1ar1B1 LEU 243 HA -0.81 -0.01 0.31 -0.75 4.35 3.08 1ar1B1 LEU 243 HB2 -0.54 0.03 0.08 -0.04 1.64 1.18 1ar1B1 LEU 243 HB3 -0.26 0.09 0.13 -0.04 1.64 1.56 1ar1B1 LEU 243 HG -0.16 0.01 -0.26 -0.04 1.64 1.19 1ar1B1 LEU 243 HD13 -0.11 -0.01 0.01 -0.04 0.93 0.78 1ar1B1 LEU 243 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.79 1ar1B1 ALA 244 H -0.17 0.47 -0.21 -0.55 8.40 7.95 1ar1B1 ALA 244 HA -0.14 0.05 0.52 -0.75 4.34 4.01 1ar1B1 ALA 244 HB3 -0.09 0.02 0.15 -0.04 1.41 1.45 1ar1B1 GLY 245 H -0.24 0.44 -0.05 -0.55 8.43 8.03 1ar1B1 GLY 245 HA2 -0.18 0.01 0.44 -0.51 4.01 3.78 1ar1B1 GLY 245 HA3 -0.24 0.01 0.35 -0.51 4.01 3.63 1ar1B1 ALA 246 H -0.66 0.54 -0.16 -0.55 8.40 7.57 1ar1B1 ALA 246 HA -0.25 -0.07 0.35 -0.75 4.34 3.62 1ar1B1 ALA 246 HB3 -1.02 0.03 0.04 -0.04 1.41 0.43 1ar1B1 LYS 247 H -0.26 0.42 -0.28 -0.55 8.42 7.74 1ar1B1 LYS 247 HA -0.08 0.19 0.45 -0.75 4.32 4.12 1ar1B1 LYS 247 HB2 -0.10 0.02 0.10 -0.04 1.87 1.84 1ar1B1 LYS 247 HB3 -0.06 -0.03 0.16 -0.04 1.79 1.82 1ar1B1 LYS 247 HG2 -0.10 0.05 0.05 -0.04 1.46 1.42 1ar1B1 LYS 247 HG3 -0.17 0.42 0.19 -0.04 1.46 1.85 1ar1B1 LYS 247 HD2 -0.05 -0.09 -0.00 -0.04 1.69 1.50 1ar1B1 LYS 247 HD3 -0.06 -0.09 0.04 -0.04 1.68 1.53 1ar1B1 LYS 247 HE2 -0.02 -0.04 0.05 -0.04 2.99 2.94 1ar1B1 LYS 247 HE3 -0.00 0.41 0.08 -0.04 2.99 3.44 1ar1B1 GLU 248 H -0.17 0.24 -0.54 -0.55 8.60 7.59 1ar1B1 GLU 248 HA -0.08 0.14 0.83 -0.75 4.29 4.43 1ar1B1 GLU 248 HB2 -0.14 0.11 0.22 -0.04 2.09 2.24 1ar1B1 GLU 248 HB3 -0.11 -0.06 0.02 -0.04 1.99 1.80 1ar1B1 GLU 248 HG2 -0.09 0.08 -0.06 -0.04 2.34 2.23 1ar1B1 GLU 248 HG3 -0.08 -0.07 0.02 -0.04 2.34 2.16 1ar1B1 GLU 249 H -0.25 0.63 0.26 -0.55 8.60 8.70 1ar1B1 GLU 249 HA -0.30 0.01 0.45 -0.75 4.29 3.69 1ar1B1 GLU 249 HB2 -0.36 0.01 0.12 -0.04 2.09 1.82 1ar1B1 GLU 249 HB3 -0.73 -0.01 0.02 -0.04 1.99 1.24 1ar1B1 GLU 249 HG2 -1.10 0.02 -0.03 -0.04 2.34 1.20 1ar1B1 GLU 249 HG3 -0.40 -0.03 0.08 -0.04 2.34 1.94 1ar1B1 PHE 250 H -0.13 0.46 -0.22 -0.55 8.34 7.91 1ar1B1 PHE 250 HA 0.02 0.17 0.92 -0.75 4.62 4.98 1ar1B1 PHE 250 HB2 -0.10 0.03 0.17 -0.04 3.15 3.21 1ar1B1 PHE 250 HB3 0.14 0.21 0.15 -0.04 3.06 3.53 1ar1B1 PHE 250 HD2 -0.15 0.02 0.05 -0.04 7.28 7.15 1ar1B1 PHE 250 HE2 -0.09 -0.03 -0.02 -0.04 7.38 7.20 1ar1B1 PHE 250 HZ -0.05 0.00 -0.03 -0.04 7.32 7.20 1ar1B1 ALA 251 H 0.00 0.24 -0.34 -0.55 8.40 7.76 1ar1B1 ALA 251 HA 0.04 0.25 0.49 -0.75 4.34 4.37 1ar1B1 ALA 251 HB3 0.00 -0.00 0.12 -0.04 1.41 1.49 1ar1B1 ALA 252 H 0.07 0.47 0.00 -0.55 8.40 8.40 1ar1B1 ALA 252 HA 0.11 0.13 0.18 -0.75 4.34 4.01 1ar1B1 ALA 252 HB3 0.10 -0.01 -0.20 -0.04 1.41 1.25