============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 38 rings ring int. center anis. iso. PHE 2 1.000 8.943 8.005 -5.630 -99.200 -91.000 TYR 9 0.840 8.062 24.681 8.017 -99.200 -91.000 TYR 25 0.840 21.360 28.542 -2.178 -99.200 -91.000 HIS 26 0.900 18.526 21.220 4.290 -99.200 -91.000 TYR 27 0.840 10.757 22.383 -0.043 -99.200 -91.000 HIS 30 0.900 21.964 20.850 -0.681 -99.200 -91.000 HIS 31 0.900 12.952 17.152 0.431 -99.200 -91.000 TYR 34 0.840 19.572 14.427 -1.481 -99.200 -91.000 HIS 47 0.900 13.826 -0.564 -5.891 -99.200 -91.000 PHE 64 1.000 19.685 3.549 1.899 -99.200 -91.000 PHE 71 1.000 11.168 8.366 5.912 -99.200 -91.000 HIS 73 0.900 17.268 16.230 2.882 -99.200 -91.000 PHE 75 1.000 10.495 11.627 10.867 -99.200 -91.000 TYR 76 0.840 15.907 19.338 9.020 -99.200 -91.000 TRP 77 1.040 11.983 19.869 4.511 -99.200 -91.000 TRP6 77 1.020 13.646 21.465 5.041 -99.200 -91.000 PHE 99 1.000 16.346 9.181 25.851 -99.200 -91.000 PHE 105 1.000 15.238 13.513 23.197 -99.200 -91.000 PHE 109 1.000 17.955 14.098 18.724 -99.200 -91.000 PHE 117 1.000 34.838 13.104 11.256 -99.200 -91.000 TRP 121 1.040 20.218 12.378 7.748 -99.200 -91.000 TRP6 121 1.020 18.605 14.058 7.334 -99.200 -91.000 TRP 123 1.040 17.894 9.238 12.157 -99.200 -91.000 TRP6 123 1.020 16.093 9.759 10.744 -99.200 -91.000 PHE 154 1.000 17.589 18.367 16.495 -99.200 -91.000 TRP 157 1.040 23.787 15.024 4.941 -99.200 -91.000 TRP6 157 1.020 24.673 14.629 2.775 -99.200 -91.000 HIS 159 0.900 22.690 19.566 2.758 -99.200 -91.000 TYR 161 0.840 25.986 22.668 10.344 -99.200 -91.000 TYR 162 0.840 30.198 26.098 6.597 -99.200 -91.000 TYR 165 0.840 22.694 28.515 13.257 -99.200 -91.000 TYR 172 0.840 21.386 22.869 12.394 -99.200 -91.000 TRP 177 1.040 17.262 21.172 21.370 -99.200 -91.000 TRP6 177 1.020 16.207 19.045 21.335 -99.200 -91.000 TRP 182 1.040 8.981 19.443 21.540 -99.200 -91.000 TRP6 182 1.020 10.261 17.515 22.020 -99.200 -91.000 PHE 184 1.000 6.332 14.449 11.936 -99.200 -91.000 PHE 189 1.000 5.439 7.525 22.034 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h1sA1 LYS 2 HA -0.06 -0.03 0.16 -0.75 4.32 3.63 3h1sA1 LYS 2 HB2 -0.10 -0.01 0.05 -0.04 1.87 1.76 3h1sA1 LYS 2 HB3 -0.31 -0.04 -0.04 -0.04 1.79 1.35 3h1sA1 LYS 2 HG2 -0.18 -0.02 -0.04 -0.04 1.46 1.18 3h1sA1 LYS 2 HG3 -0.11 0.00 0.04 -0.04 1.46 1.35 3h1sA1 LYS 2 HD2 -0.06 0.00 0.00 -0.04 1.69 1.59 3h1sA1 LYS 2 HD3 -0.06 0.01 0.01 -0.04 1.68 1.60 3h1sA1 LYS 2 HE2 -0.10 -0.04 0.01 -0.04 2.99 2.81 3h1sA1 LYS 2 HE3 -0.07 0.01 -0.00 -0.04 2.99 2.89 3h1sA1 PHE 3 H 0.04 0.10 0.09 -0.55 8.34 8.02 3h1sA1 PHE 3 HA 0.02 0.03 0.65 -0.75 4.62 4.56 3h1sA1 PHE 3 HB2 0.02 0.02 0.09 -0.04 3.15 3.25 3h1sA1 PHE 3 HB3 0.02 0.01 -0.04 -0.04 3.06 3.02 3h1sA1 PHE 3 HD2 0.04 0.01 0.02 -0.04 7.28 7.31 3h1sA1 PHE 3 HE2 0.05 -0.09 -0.01 -0.04 7.38 7.29 3h1sA1 PHE 3 HZ 0.05 0.16 -0.14 -0.04 7.32 7.35 3h1sA1 GLU 4 H 0.15 0.15 0.15 -0.55 8.60 8.50 3h1sA1 GLU 4 HA 0.03 0.16 0.86 -0.75 4.29 4.59 3h1sA1 GLU 4 HB2 0.03 -0.05 0.01 -0.04 2.09 2.04 3h1sA1 GLU 4 HB3 0.01 0.13 -0.13 -0.04 1.99 1.95 3h1sA1 GLU 4 HG2 0.00 -0.01 -0.06 -0.04 2.34 2.24 3h1sA1 GLU 4 HG3 0.01 0.10 -0.33 -0.04 2.34 2.08 3h1sA1 LEU 5 H -0.05 0.11 0.08 -0.55 8.37 7.96 3h1sA1 LEU 5 HA -0.21 0.09 0.60 -0.75 4.35 4.08 3h1sA1 LEU 5 HB2 -0.20 -0.04 0.11 -0.04 1.64 1.47 3h1sA1 LEU 5 HB3 -0.16 -0.04 0.06 -0.04 1.64 1.46 3h1sA1 LEU 5 HG -0.41 0.20 -0.12 -0.04 1.64 1.27 3h1sA1 LEU 5 HD13 -0.67 -0.01 -0.15 -0.04 0.93 0.05 3h1sA1 LEU 5 HD23 -0.80 -0.01 -0.08 -0.04 0.89 -0.05 3h1sA1 PRO 6 HA 0.02 0.05 0.55 -0.51 4.44 4.55 3h1sA1 PRO 6 HB2 0.06 0.12 -0.08 -0.04 2.28 2.34 3h1sA1 PRO 6 HB3 0.05 -0.01 0.08 -0.04 2.02 2.10 3h1sA1 PRO 6 HG2 0.17 0.01 0.06 -0.04 2.03 2.23 3h1sA1 PRO 6 HG3 0.09 0.03 0.10 -0.04 2.03 2.21 3h1sA1 PRO 6 HD2 -0.05 0.05 0.16 -0.04 3.68 3.79 3h1sA1 PRO 6 HD3 -0.12 0.12 0.31 -0.04 3.65 3.93 3h1sA1 LYS 7 H -0.00 0.06 0.11 -0.55 8.42 8.03 3h1sA1 LYS 7 HA -0.00 -0.02 0.30 -0.75 4.32 3.85 3h1sA1 LYS 7 HB2 -0.03 -0.04 0.12 -0.04 1.87 1.88 3h1sA1 LYS 7 HB3 -0.08 0.02 0.01 -0.04 1.79 1.71 3h1sA1 LYS 7 HG2 -0.12 0.19 -0.03 -0.04 1.46 1.45 3h1sA1 LYS 7 HG3 -0.07 -0.06 0.06 -0.04 1.46 1.35 3h1sA1 LYS 7 HD2 -0.04 -0.02 0.01 -0.04 1.69 1.60 3h1sA1 LYS 7 HD3 -0.05 0.00 -0.01 -0.04 1.68 1.57 3h1sA1 LYS 7 HE2 -0.07 0.03 -0.02 -0.04 2.99 2.88 3h1sA1 LYS 7 HE3 -0.05 -0.03 -0.00 -0.04 2.99 2.87 3h1sA1 LEU 8 H -0.37 0.02 0.16 -0.55 8.37 7.62 3h1sA1 LEU 8 HA -0.64 0.13 0.51 -0.75 4.35 3.59 3h1sA1 LEU 8 HB2 -1.17 -0.05 0.16 -0.04 1.64 0.54 3h1sA1 LEU 8 HB3 -0.60 0.09 0.09 -0.04 1.64 1.18 3h1sA1 LEU 8 HG -1.07 0.04 0.02 -0.04 1.64 0.58 3h1sA1 LEU 8 HD13 -1.81 0.00 0.04 -0.04 0.93 -0.88 3h1sA1 LEU 8 HD23 -0.48 0.01 -0.10 -0.04 0.89 0.29 3h1sA1 PRO 9 HA -0.27 0.10 0.37 -0.51 4.44 4.12 3h1sA1 PRO 9 HB2 -0.30 0.05 0.07 -0.04 2.28 2.07 3h1sA1 PRO 9 HB3 -0.19 -0.02 0.15 -0.04 2.02 1.91 3h1sA1 PRO 9 HG2 -0.26 0.17 -0.10 -0.04 2.03 1.79 3h1sA1 PRO 9 HG3 -0.24 0.04 0.02 -0.04 2.03 1.81 3h1sA1 PRO 9 HD2 -1.32 0.11 0.13 -0.04 3.68 2.56 3h1sA1 PRO 9 HD3 -0.47 0.10 0.22 -0.04 3.65 3.46 3h1sA1 TYR 10 H -0.70 0.24 -0.57 -0.55 8.29 6.70 3h1sA1 TYR 10 HA -0.08 0.09 0.61 -0.75 4.56 4.42 3h1sA1 TYR 10 HB2 -0.08 -0.08 0.07 -0.04 3.06 2.92 3h1sA1 TYR 10 HB3 -0.07 0.09 0.00 -0.04 2.98 2.96 3h1sA1 TYR 10 HD2 -0.12 0.10 -0.24 -0.04 7.15 6.84 3h1sA1 TYR 10 HE2 -0.15 0.20 -0.01 -0.04 6.85 6.85 3h1sA1 ALA 11 H 0.07 0.12 0.14 -0.55 8.40 8.18 3h1sA1 ALA 11 HA -0.04 0.14 0.50 -0.75 4.34 4.18 3h1sA1 ALA 11 HB3 -0.00 0.01 0.11 -0.04 1.41 1.49 3h1sA1 VAL 12 H -0.04 0.17 0.18 -0.55 8.24 8.00 3h1sA1 VAL 12 HA -0.07 0.16 0.33 -0.75 4.13 3.79 3h1sA1 VAL 12 HB -0.03 0.01 0.07 -0.04 2.12 2.13 3h1sA1 VAL 12 HG13 -0.09 0.03 0.05 -0.04 0.97 0.92 3h1sA1 VAL 12 HG23 -0.03 -0.00 0.05 -0.04 0.95 0.93 3h1sA1 ASP 13 H -0.01 0.05 -0.28 -0.55 8.40 7.62 3h1sA1 ASP 13 HA -0.00 0.18 0.89 -0.75 4.63 4.95 3h1sA1 ASP 13 HB2 -0.00 0.03 0.18 -0.04 2.71 2.87 3h1sA1 ASP 13 HB3 -0.00 -0.03 0.03 -0.04 2.70 2.66 3h1sA1 ALA 14 H -0.01 0.50 -0.37 -0.55 8.40 7.97 3h1sA1 ALA 14 HA -0.04 0.09 0.26 -0.75 4.34 3.90 3h1sA1 ALA 14 HB3 -0.05 -0.00 0.09 -0.04 1.41 1.40 3h1sA1 LEU 15 H -0.09 0.06 -0.38 -0.55 8.37 7.41 3h1sA1 LEU 15 HA -0.14 0.25 0.55 -0.75 4.35 4.26 3h1sA1 LEU 15 HB2 -0.06 0.04 -0.05 -0.04 1.64 1.53 3h1sA1 LEU 15 HB3 -0.08 -0.05 0.08 -0.04 1.64 1.54 3h1sA1 LEU 15 HG -0.50 -0.04 -0.14 -0.04 1.64 0.92 3h1sA1 LEU 15 HD13 -0.14 0.02 -0.08 -0.04 0.93 0.68 3h1sA1 LEU 15 HD23 -0.60 0.04 -0.36 -0.04 0.89 -0.08 3h1sA1 GLU 16 H -0.03 0.21 -0.35 -0.55 8.60 7.89 3h1sA1 GLU 16 HA 0.01 -0.02 0.36 -0.75 4.29 3.88 3h1sA1 GLU 16 HB2 -0.01 0.10 0.09 -0.04 2.09 2.22 3h1sA1 GLU 16 HB3 -0.00 -0.04 0.04 -0.04 1.99 1.95 3h1sA1 GLU 16 HG2 0.01 0.07 0.09 -0.04 2.34 2.47 3h1sA1 GLU 16 HG3 -0.00 0.12 0.11 -0.04 2.34 2.52 3h1sA1 SER 17 H 0.01 0.14 0.05 -0.55 8.46 8.11 3h1sA1 SER 17 HA 0.00 -0.05 0.25 -0.75 4.49 3.94 3h1sA1 SER 17 HB2 0.00 0.01 0.03 -0.04 3.95 3.96 3h1sA1 SER 17 HB3 0.02 0.07 0.04 -0.04 3.93 4.02 3h1sA1 THR 18 H 0.02 0.39 0.06 -0.55 8.28 8.20 3h1sA1 THR 18 HA 0.14 0.03 0.37 -0.75 4.39 4.18 3h1sA1 THR 18 HB 0.01 0.10 0.11 -0.04 4.32 4.50 3h1sA1 THR 18 HG23 -0.00 -0.02 -0.21 -0.04 1.22 0.94 3h1sA1 ILE 19 H 0.06 0.57 -0.08 -0.55 8.25 8.25 3h1sA1 ILE 19 HA 0.21 0.13 0.80 -0.75 4.18 4.56 3h1sA1 ILE 19 HB 0.12 -0.03 -0.01 -0.04 1.89 1.93 3h1sA1 ILE 19 HG12 0.35 0.09 -0.05 -0.04 1.49 1.84 3h1sA1 ILE 19 HG13 0.14 -0.03 -0.35 -0.04 1.21 0.93 3h1sA1 ILE 19 HG23 0.28 0.02 -0.07 -0.04 0.93 1.13 3h1sA1 ILE 19 HD13 0.24 0.00 -0.05 -0.04 0.88 1.03 3h1sA1 SER 20 H 0.09 0.12 0.05 -0.55 8.46 8.17 3h1sA1 SER 20 HA 0.03 0.17 0.48 -0.75 4.49 4.42 3h1sA1 SER 20 HB2 0.03 -0.02 0.13 -0.04 3.95 4.04 3h1sA1 SER 20 HB3 0.01 0.20 0.06 -0.04 3.93 4.16 3h1sA1 LYS 21 H 0.03 0.19 0.17 -0.55 8.42 8.26 3h1sA1 LYS 21 HA 0.04 0.35 0.48 -0.75 4.32 4.44 3h1sA1 LYS 21 HB2 0.01 0.02 0.01 -0.04 1.87 1.87 3h1sA1 LYS 21 HB3 0.02 -0.02 0.12 -0.04 1.79 1.88 3h1sA1 LYS 21 HG2 0.02 0.01 -0.25 -0.04 1.46 1.20 3h1sA1 LYS 21 HG3 0.01 -0.02 -0.06 -0.04 1.46 1.35 3h1sA1 LYS 21 HD2 -0.00 -0.05 -0.06 -0.04 1.69 1.54 3h1sA1 LYS 21 HD3 0.00 0.03 -0.03 -0.04 1.68 1.65 3h1sA1 LYS 21 HE2 -0.00 0.02 -0.05 -0.04 2.99 2.92 3h1sA1 LYS 21 HE3 -0.01 -0.02 -0.04 -0.04 2.99 2.88 3h1sA1 GLU 22 H 0.07 0.07 -0.18 -0.55 8.60 8.01 3h1sA1 GLU 22 HA 0.13 0.11 0.40 -0.75 4.29 4.17 3h1sA1 GLU 22 HB2 0.09 0.04 0.07 -0.04 2.09 2.24 3h1sA1 GLU 22 HB3 0.10 -0.02 0.03 -0.04 1.99 2.06 3h1sA1 GLU 22 HG2 0.31 -0.02 -0.14 -0.04 2.34 2.45 3h1sA1 GLU 22 HG3 0.27 0.02 0.03 -0.04 2.34 2.62 3h1sA1 THR 23 H 0.13 0.04 -0.26 -0.55 8.28 7.65 3h1sA1 THR 23 HA 0.24 0.01 0.42 -0.75 4.39 4.30 3h1sA1 THR 23 HB 0.19 0.10 0.13 -0.04 4.32 4.70 3h1sA1 THR 23 HG23 0.33 0.07 -0.07 -0.04 1.22 1.50 3h1sA1 ILE 24 H 0.16 0.56 -0.13 -0.55 8.25 8.29 3h1sA1 ILE 24 HA 0.21 -0.01 0.40 -0.75 4.18 4.03 3h1sA1 ILE 24 HB 0.03 0.09 0.18 -0.04 1.89 2.15 3h1sA1 ILE 24 HG12 0.10 0.16 -0.01 -0.04 1.49 1.70 3h1sA1 ILE 24 HG13 0.01 0.12 0.05 -0.04 1.21 1.35 3h1sA1 ILE 24 HG23 -0.21 -0.03 -0.06 -0.04 0.93 0.60 3h1sA1 ILE 24 HD13 0.14 -0.02 -0.05 -0.04 0.88 0.91 3h1sA1 GLU 25 H 0.10 0.54 -0.23 -0.55 8.60 8.47 3h1sA1 GLU 25 HA 0.03 -0.00 0.40 -0.75 4.29 3.96 3h1sA1 GLU 25 HB2 -0.01 0.07 0.19 -0.04 2.09 2.30 3h1sA1 GLU 25 HB3 -0.15 -0.03 0.01 -0.04 1.99 1.78 3h1sA1 GLU 25 HG2 -0.03 -0.04 0.03 -0.04 2.34 2.27 3h1sA1 GLU 25 HG3 0.01 0.15 0.08 -0.04 2.34 2.54 3h1sA1 TYR 26 H 0.28 0.51 0.01 -0.55 8.29 8.53 3h1sA1 TYR 26 HA 0.06 0.08 0.70 -0.75 4.56 4.64 3h1sA1 TYR 26 HB2 0.13 0.07 0.15 -0.04 3.06 3.37 3h1sA1 TYR 26 HB3 0.15 -0.05 -0.01 -0.04 2.98 3.04 3h1sA1 TYR 26 HD2 0.02 0.10 0.02 -0.04 7.15 7.24 3h1sA1 TYR 26 HE2 0.00 -0.01 -0.02 -0.04 6.85 6.78 3h1sA1 HIS 27 H 0.44 0.86 0.07 -0.55 8.41 9.24 3h1sA1 HIS 27 HA 0.19 -0.05 0.35 -0.75 4.63 4.37 3h1sA1 HIS 27 HB2 0.34 0.08 0.11 -0.04 3.26 3.76 3h1sA1 HIS 27 HB3 0.65 0.00 0.10 -0.04 3.20 3.91 3h1sA1 HIS 27 HD2 -0.07 -0.10 0.05 -0.04 6.97 6.80 3h1sA1 HIS 27 HE1 -0.27 0.03 -0.01 -0.04 7.75 7.45 3h1sA1 TYR 28 H 0.38 0.55 0.08 -0.55 8.29 8.76 3h1sA1 TYR 28 HA 0.37 0.03 0.57 -0.75 4.56 4.78 3h1sA1 TYR 28 HB2 -0.92 -0.03 0.12 -0.04 3.06 2.19 3h1sA1 TYR 28 HB3 -0.25 0.22 0.21 -0.04 2.98 3.11 3h1sA1 TYR 28 HD2 -0.28 -0.01 -0.06 -0.04 7.15 6.76 3h1sA1 TYR 28 HE2 -0.16 0.08 -0.06 -0.04 6.85 6.67 3h1sA1 GLY 29 H 0.12 0.33 -0.09 -0.55 8.43 8.24 3h1sA1 GLY 29 HA2 -0.20 0.00 0.24 -0.51 4.01 3.54 3h1sA1 GLY 29 HA3 -0.04 0.11 0.39 -0.51 4.01 3.96 3h1sA1 LYS 30 H 0.02 0.24 -0.33 -0.55 8.42 7.79 3h1sA1 LYS 30 HA -0.12 0.19 0.97 -0.75 4.32 4.60 3h1sA1 LYS 30 HB2 -0.06 0.07 0.18 -0.04 1.87 2.02 3h1sA1 LYS 30 HB3 -0.15 -0.05 0.02 -0.04 1.79 1.57 3h1sA1 LYS 30 HG2 -0.14 0.08 -0.21 -0.04 1.46 1.16 3h1sA1 LYS 30 HG3 -0.16 0.10 -0.02 -0.04 1.46 1.33 3h1sA1 LYS 30 HD2 0.04 -0.04 -0.00 -0.04 1.69 1.64 3h1sA1 LYS 30 HD3 -0.09 -0.00 -0.02 -0.04 1.68 1.53 3h1sA1 LYS 30 HE2 -0.32 0.04 -0.09 -0.04 2.99 2.58 3h1sA1 LYS 30 HE3 -0.86 -0.05 -0.07 -0.04 2.99 1.96 3h1sA1 HIS 31 H 0.10 0.61 0.18 -0.55 8.41 8.75 3h1sA1 HIS 31 HA -0.31 0.01 0.41 -0.75 4.63 3.99 3h1sA1 HIS 31 HB2 -0.08 0.24 0.32 -0.04 3.26 3.70 3h1sA1 HIS 31 HB3 -0.37 -0.04 0.04 -0.04 3.20 2.78 3h1sA1 HIS 31 HD2 -0.05 0.12 -0.34 -0.04 6.97 6.65 3h1sA1 HIS 31 HE1 -0.04 -0.03 -0.02 -0.04 7.75 7.61 3h1sA1 HIS 32 H 0.14 0.70 0.19 -0.55 8.41 8.90 3h1sA1 HIS 32 HA 0.02 -0.01 0.36 -0.75 4.63 4.24 3h1sA1 HIS 32 HB2 0.17 0.04 0.24 -0.04 3.26 3.68 3h1sA1 HIS 32 HB3 -0.16 0.25 0.18 -0.04 3.20 3.42 3h1sA1 HIS 32 HD2 0.13 -0.11 0.14 -0.04 6.97 7.08 3h1sA1 HIS 32 HE1 0.41 0.01 -0.07 -0.04 7.75 8.06 3h1sA1 GLN 33 H -0.11 0.27 -0.47 -0.55 8.47 7.62 3h1sA1 GLN 33 HA -0.15 -0.01 0.36 -0.75 4.36 3.80 3h1sA1 GLN 33 HB2 -0.22 0.06 0.01 -0.04 2.15 1.96 3h1sA1 GLN 33 HB3 -0.14 0.11 -0.11 -0.04 2.02 1.84 3h1sA1 GLN 33 HG2 -0.11 0.06 0.02 -0.04 2.40 2.33 3h1sA1 GLN 33 HG3 -0.09 -0.07 -0.15 -0.04 2.39 2.03 3h1sA1 GLN 33 HE21 -0.06 -0.01 0.05 -0.04 6.97 6.90 3h1sA1 GLN 33 HE22 -0.06 -0.08 0.08 -0.04 7.69 7.59 3h1sA1 THR 34 H -0.16 0.51 -0.37 -0.55 8.28 7.71 3h1sA1 THR 34 HA -0.10 -0.01 0.44 -0.75 4.39 3.96 3h1sA1 THR 34 HB -0.38 0.15 0.25 -0.04 4.32 4.30 3h1sA1 THR 34 HG23 -0.20 -0.04 -0.06 -0.04 1.22 0.88 3h1sA1 TYR 35 H -0.12 0.48 -0.11 -0.55 8.29 7.98 3h1sA1 TYR 35 HA -0.00 -0.03 0.38 -0.75 4.56 4.16 3h1sA1 TYR 35 HB2 0.07 0.19 0.11 -0.04 3.06 3.38 3h1sA1 TYR 35 HB3 0.02 0.08 0.05 -0.04 2.98 3.10 3h1sA1 TYR 35 HD2 -0.07 -0.01 -0.08 -0.04 7.15 6.94 3h1sA1 TYR 35 HE2 -0.10 -0.05 -0.10 -0.04 6.85 6.55 3h1sA1 VAL 36 H 0.09 0.46 -0.18 -0.55 8.24 8.06 3h1sA1 VAL 36 HA 0.03 -0.01 0.35 -0.75 4.13 3.75 3h1sA1 VAL 36 HB -0.03 0.12 0.10 -0.04 2.12 2.27 3h1sA1 VAL 36 HG13 0.05 -0.07 -0.35 -0.04 0.97 0.56 3h1sA1 VAL 36 HG23 -0.05 0.04 -0.09 -0.04 0.95 0.80 3h1sA1 THR 37 H -0.01 0.62 -0.10 -0.55 8.28 8.25 3h1sA1 THR 37 HA 0.02 0.03 0.41 -0.75 4.39 4.10 3h1sA1 THR 37 HB -0.03 0.05 0.21 -0.04 4.32 4.51 3h1sA1 THR 37 HG23 -0.01 -0.02 -0.07 -0.04 1.22 1.08 3h1sA1 ASN 38 H 0.02 0.80 -0.05 -0.55 8.53 8.75 3h1sA1 ASN 38 HA 0.03 -0.02 0.33 -0.75 4.76 4.34 3h1sA1 ASN 38 HB2 0.07 0.10 0.17 -0.04 2.88 3.17 3h1sA1 ASN 38 HB3 0.06 -0.09 -0.00 -0.04 2.79 2.72 3h1sA1 ASN 38 HD21 -0.03 -0.06 -0.03 -0.04 7.03 6.86 3h1sA1 ASN 38 HD22 0.03 -0.05 -0.07 -0.04 7.74 7.61 3h1sA1 LEU 39 H 0.05 0.62 -0.22 -0.55 8.37 8.27 3h1sA1 LEU 39 HA 0.02 -0.05 0.37 -0.75 4.35 3.94 3h1sA1 LEU 39 HB2 -0.04 0.01 -0.00 -0.04 1.64 1.56 3h1sA1 LEU 39 HB3 -0.03 0.17 0.15 -0.04 1.64 1.89 3h1sA1 LEU 39 HG -0.06 -0.01 -0.21 -0.04 1.64 1.32 3h1sA1 LEU 39 HD13 -0.11 -0.03 0.00 -0.04 0.93 0.75 3h1sA1 LEU 39 HD23 -0.61 -0.00 -0.06 -0.04 0.89 0.17 3h1sA1 ASN 40 H 0.09 0.61 -0.06 -0.55 8.53 8.62 3h1sA1 ASN 40 HA 0.20 -0.07 0.34 -0.75 4.76 4.48 3h1sA1 ASN 40 HB2 0.07 0.15 0.22 -0.04 2.88 3.28 3h1sA1 ASN 40 HB3 0.08 -0.03 0.03 -0.04 2.79 2.82 3h1sA1 ASN 40 HD21 0.12 0.42 0.06 -0.04 7.03 7.60 3h1sA1 ASN 40 HD22 0.07 -0.09 0.00 -0.04 7.74 7.68 3h1sA1 ASN 41 H 0.05 0.56 -0.10 -0.55 8.53 8.50 3h1sA1 ASN 41 HA 0.04 -0.01 0.49 -0.75 4.76 4.52 3h1sA1 ASN 41 HB2 0.04 0.14 0.12 -0.04 2.88 3.13 3h1sA1 ASN 41 HB3 0.03 -0.07 0.03 -0.04 2.79 2.73 3h1sA1 ASN 41 HD21 0.01 -0.05 -0.05 -0.04 7.03 6.90 3h1sA1 ASN 41 HD22 0.02 -0.04 -0.03 -0.04 7.74 7.64 3h1sA1 LEU 42 H 0.06 0.48 -0.20 -0.55 8.37 8.16 3h1sA1 LEU 42 HA 0.05 0.05 0.43 -0.75 4.35 4.14 3h1sA1 LEU 42 HB2 0.05 0.08 0.11 -0.04 1.64 1.85 3h1sA1 LEU 42 HB3 0.06 -0.14 -0.08 -0.04 1.64 1.44 3h1sA1 LEU 42 HG 0.05 0.17 -0.02 -0.04 1.64 1.79 3h1sA1 LEU 42 HD13 0.05 -0.06 -0.25 -0.04 0.93 0.64 3h1sA1 LEU 42 HD23 0.05 -0.02 -0.03 -0.04 0.89 0.85 3h1sA1 VAL 43 H 0.09 0.65 -0.01 -0.55 8.24 8.42 3h1sA1 VAL 43 HA 0.14 -0.05 0.42 -0.75 4.13 3.89 3h1sA1 VAL 43 HB 0.17 0.16 0.04 -0.04 2.12 2.45 3h1sA1 VAL 43 HG13 0.20 -0.06 -0.44 -0.04 0.97 0.62 3h1sA1 VAL 43 HG23 0.14 -0.02 -0.06 -0.04 0.95 0.96 3h1sA1 GLU 44 H 0.08 0.33 -0.32 -0.55 8.60 8.14 3h1sA1 GLU 44 HA 0.05 -0.09 0.30 -0.75 4.29 3.81 3h1sA1 GLU 44 HB2 0.05 0.20 0.15 -0.04 2.09 2.45 3h1sA1 GLU 44 HB3 0.04 0.05 0.06 -0.04 1.99 2.09 3h1sA1 GLU 44 HG2 0.03 -0.06 0.02 -0.04 2.34 2.29 3h1sA1 GLU 44 HG3 0.03 -0.02 0.05 -0.04 2.34 2.36 3h1sA1 GLY 45 H 0.03 0.09 0.21 -0.55 8.43 8.22 3h1sA1 GLY 45 HA2 0.02 -0.03 0.36 -0.51 4.01 3.85 3h1sA1 GLY 45 HA3 0.03 0.06 0.48 -0.51 4.01 4.07 3h1sA1 THR 46 H 0.05 0.41 -0.11 -0.55 8.28 8.09 3h1sA1 THR 46 HA 0.02 0.18 0.87 -0.75 4.39 4.71 3h1sA1 THR 46 HB 0.08 -0.16 0.16 -0.04 4.32 4.35 3h1sA1 THR 46 HG23 0.08 0.08 -0.24 -0.04 1.22 1.10 3h1sA1 GLU 47 H -0.09 0.14 0.17 -0.55 8.60 8.27 3h1sA1 GLU 47 HA -0.06 0.13 0.36 -0.75 4.29 3.96 3h1sA1 GLU 47 HB2 -0.36 0.03 -0.07 -0.04 2.09 1.65 3h1sA1 GLU 47 HB3 -0.12 0.03 0.09 -0.04 1.99 1.95 3h1sA1 GLU 47 HG2 -0.08 0.03 0.05 -0.04 2.34 2.30 3h1sA1 GLU 47 HG3 -0.08 -0.06 0.14 -0.04 2.34 2.30 3h1sA1 HIS 48 H -0.14 0.02 -0.19 -0.55 8.41 7.56 3h1sA1 HIS 48 HA 0.06 0.11 0.44 -0.75 4.63 4.50 3h1sA1 HIS 48 HB2 0.08 0.03 -0.04 -0.04 3.26 3.29 3h1sA1 HIS 48 HB3 0.10 -0.02 0.04 -0.04 3.20 3.27 3h1sA1 HIS 48 HD2 0.05 0.01 0.02 -0.04 6.97 7.01 3h1sA1 HIS 48 HE1 0.04 0.22 -0.20 -0.04 7.75 7.76 3h1sA1 ASP 49 H 0.06 0.36 -0.64 -0.55 8.40 7.64 3h1sA1 ASP 49 HA 0.10 -0.05 0.28 -0.75 4.63 4.20 3h1sA1 ASP 49 HB2 0.05 0.08 0.14 -0.04 2.71 2.94 3h1sA1 ASP 49 HB3 0.03 0.04 0.08 -0.04 2.70 2.81 3h1sA1 GLY 50 H 0.01 0.07 0.15 -0.55 8.43 8.11 3h1sA1 GLY 50 HA2 -0.06 -0.02 0.31 -0.51 4.01 3.73 3h1sA1 GLY 50 HA3 -0.01 0.02 0.53 -0.51 4.01 4.04 3h1sA1 ARG 51 H 0.10 0.32 0.04 -0.55 8.46 8.38 3h1sA1 ARG 51 HA 0.07 0.10 0.56 -0.75 4.34 4.31 3h1sA1 ARG 51 HB2 0.13 0.09 -0.19 -0.04 1.90 1.89 3h1sA1 ARG 51 HB3 0.20 -0.02 -0.06 -0.04 1.80 1.89 3h1sA1 ARG 51 HG2 0.11 -0.16 -0.01 -0.04 1.67 1.57 3h1sA1 ARG 51 HG3 0.07 0.05 0.04 -0.04 1.67 1.79 3h1sA1 ARG 51 HD2 0.04 0.23 -0.11 -0.04 3.22 3.34 3h1sA1 ARG 51 HD3 0.28 -0.07 -0.14 -0.04 3.22 3.25 3h1sA1 ASN 52 H 0.10 0.09 0.07 -0.55 8.53 8.24 3h1sA1 ASN 52 HA 0.19 0.20 0.48 -0.75 4.76 4.87 3h1sA1 ASN 52 HB2 0.12 0.04 0.12 -0.04 2.88 3.12 3h1sA1 ASN 52 HB3 0.08 0.10 0.07 -0.04 2.79 3.00 3h1sA1 ASN 52 HD21 0.06 0.04 -0.03 -0.04 7.03 7.05 3h1sA1 ASN 52 HD22 0.06 0.11 0.01 -0.04 7.74 7.88 3h1sA1 LEU 53 H 0.28 0.18 0.16 -0.55 8.37 8.44 3h1sA1 LEU 53 HA 0.02 0.15 0.39 -0.75 4.35 4.15 3h1sA1 LEU 53 HB2 0.18 0.07 0.13 -0.04 1.64 1.98 3h1sA1 LEU 53 HB3 0.18 -0.04 0.12 -0.04 1.64 1.86 3h1sA1 LEU 53 HG 0.05 -0.02 -0.19 -0.04 1.64 1.44 3h1sA1 LEU 53 HD13 -0.36 0.03 0.06 -0.04 0.93 0.62 3h1sA1 LEU 53 HD23 0.14 0.01 -0.07 -0.04 0.89 0.93 3h1sA1 GLU 54 H 0.11 0.12 -0.02 -0.55 8.60 8.26 3h1sA1 GLU 54 HA -0.11 0.10 0.41 -0.75 4.29 3.94 3h1sA1 GLU 54 HB2 0.04 -0.00 0.02 -0.04 2.09 2.10 3h1sA1 GLU 54 HB3 -0.07 0.08 0.02 -0.04 1.99 1.98 3h1sA1 GLU 54 HG2 0.14 0.01 0.01 -0.04 2.34 2.46 3h1sA1 GLU 54 HG3 0.16 -0.05 0.06 -0.04 2.34 2.47 3h1sA1 GLU 55 H 0.05 0.04 -0.37 -0.55 8.60 7.77 3h1sA1 GLU 55 HA 0.02 0.12 0.43 -0.75 4.29 4.11 3h1sA1 GLU 55 HB2 0.08 -0.04 0.01 -0.04 2.09 2.11 3h1sA1 GLU 55 HB3 0.08 0.08 -0.10 -0.04 1.99 2.00 3h1sA1 GLU 55 HG2 0.03 0.07 -0.01 -0.04 2.34 2.39 3h1sA1 GLU 55 HG3 0.04 -0.06 -0.03 -0.04 2.34 2.25 3h1sA1 ILE 56 H 0.05 0.38 -0.28 -0.55 8.25 7.86 3h1sA1 ILE 56 HA 0.02 0.07 0.43 -0.75 4.18 3.95 3h1sA1 ILE 56 HB -0.07 0.12 0.09 -0.04 1.89 2.00 3h1sA1 ILE 56 HG12 0.16 -0.07 -0.05 -0.04 1.49 1.49 3h1sA1 ILE 56 HG13 0.15 0.28 -0.07 -0.04 1.21 1.54 3h1sA1 ILE 56 HG23 -0.31 -0.02 -0.17 -0.04 0.93 0.39 3h1sA1 ILE 56 HD13 0.17 -0.00 -0.10 -0.04 0.88 0.91 3h1sA1 VAL 57 H -0.06 0.43 -0.20 -0.55 8.24 7.86 3h1sA1 VAL 57 HA -0.03 -0.00 0.33 -0.75 4.13 3.68 3h1sA1 VAL 57 HB -0.19 0.12 0.08 -0.04 2.12 2.09 3h1sA1 VAL 57 HG13 -0.19 -0.01 -0.16 -0.04 0.97 0.56 3h1sA1 VAL 57 HG23 -0.22 0.03 -0.16 -0.04 0.95 0.56 3h1sA1 LYS 58 H -0.02 0.30 -0.37 -0.55 8.42 7.77 3h1sA1 LYS 58 HA -0.02 0.06 0.41 -0.75 4.32 4.01 3h1sA1 LYS 58 HB2 -0.02 0.02 0.11 -0.04 1.87 1.94 3h1sA1 LYS 58 HB3 -0.02 -0.01 0.05 -0.04 1.79 1.76 3h1sA1 LYS 58 HG2 -0.09 0.06 -0.15 -0.04 1.46 1.24 3h1sA1 LYS 58 HG3 -0.11 0.02 -0.04 -0.04 1.46 1.29 3h1sA1 LYS 58 HD2 -0.05 -0.06 -0.08 -0.04 1.69 1.46 3h1sA1 LYS 58 HD3 -0.05 -0.00 -0.01 -0.04 1.68 1.58 3h1sA1 LYS 58 HE2 -0.10 0.20 0.07 -0.04 2.99 3.11 3h1sA1 LYS 58 HE3 -0.14 -0.09 -0.02 -0.04 2.99 2.70 3h1sA1 THR 59 H 0.05 0.20 -0.59 -0.55 8.28 7.39 3h1sA1 THR 59 HA 0.04 0.17 0.81 -0.75 4.39 4.65 3h1sA1 THR 59 HB 0.11 -0.09 0.11 -0.04 4.32 4.41 3h1sA1 THR 59 HG23 0.04 -0.02 -0.17 -0.04 1.22 1.03 3h1sA1 SER 60 H 0.08 0.27 -0.00 -0.55 8.46 8.26 3h1sA1 SER 60 HA 0.11 0.16 1.01 -0.75 4.49 5.01 3h1sA1 SER 60 HB2 -0.07 -0.14 0.04 -0.04 3.95 3.75 3h1sA1 SER 60 HB3 -0.46 0.01 -0.04 -0.04 3.93 3.39 3h1sA1 ASN 61 H 0.07 0.16 0.19 -0.55 8.53 8.41 3h1sA1 ASN 61 HA -0.04 0.23 0.70 -0.75 4.76 4.90 3h1sA1 ASN 61 HB2 -0.03 -0.07 0.19 -0.04 2.88 2.92 3h1sA1 ASN 61 HB3 -0.03 0.13 -0.09 -0.04 2.79 2.77 3h1sA1 ASN 61 HD21 0.02 0.01 -0.01 -0.04 7.03 7.01 3h1sA1 ASN 61 HD22 -0.00 0.03 0.01 -0.04 7.74 7.74 3h1sA1 GLY 62 H 0.04 0.19 0.14 -0.55 8.43 8.25 3h1sA1 GLY 62 HA2 0.08 0.11 0.35 -0.51 4.01 4.04 3h1sA1 GLY 62 HA3 0.07 0.05 0.36 -0.51 4.01 3.98 3h1sA1 GLY 63 H 0.08 0.19 0.19 -0.55 8.43 8.34 3h1sA1 GLY 63 HA2 0.10 0.04 0.36 -0.51 4.01 4.00 3h1sA1 GLY 63 HA3 0.08 0.12 0.33 -0.51 4.01 4.03 3h1sA1 ILE 64 H 0.07 0.21 -0.09 -0.55 8.25 7.89 3h1sA1 ILE 64 HA 0.01 0.10 0.41 -0.75 4.18 3.95 3h1sA1 ILE 64 HB -0.00 0.05 0.10 -0.04 1.89 1.99 3h1sA1 ILE 64 HG12 0.04 0.02 -0.14 -0.04 1.49 1.37 3h1sA1 ILE 64 HG13 0.06 -0.07 -0.02 -0.04 1.21 1.14 3h1sA1 ILE 64 HG23 -0.21 0.01 -0.19 -0.04 0.93 0.50 3h1sA1 ILE 64 HD13 0.16 0.05 -0.03 -0.04 0.88 1.01 3h1sA1 PHE 65 H 0.16 0.39 -0.41 -0.55 8.34 7.92 3h1sA1 PHE 65 HA -0.08 0.07 0.29 -0.75 4.62 4.15 3h1sA1 PHE 65 HB2 -0.04 0.10 -0.48 -0.04 3.15 2.69 3h1sA1 PHE 65 HB3 -0.00 0.02 -0.24 -0.04 3.06 2.79 3h1sA1 PHE 65 HD2 -0.03 0.04 -0.08 -0.04 7.28 7.17 3h1sA1 PHE 65 HE2 -0.04 0.01 -0.10 -0.04 7.38 7.22 3h1sA1 PHE 65 HZ -0.06 -0.14 -0.04 -0.04 7.32 7.04 3h1sA1 ASN 66 H 0.16 0.54 -0.20 -0.55 8.53 8.49 3h1sA1 ASN 66 HA -0.07 -0.01 0.24 -0.75 4.76 4.17 3h1sA1 ASN 66 HB2 0.13 0.06 0.07 -0.04 2.88 3.10 3h1sA1 ASN 66 HB3 0.16 -0.02 -0.04 -0.04 2.79 2.85 3h1sA1 ASN 66 HD21 0.17 -0.03 -0.07 -0.04 7.03 7.07 3h1sA1 ASN 66 HD22 0.16 -0.00 -0.09 -0.04 7.74 7.77 3h1sA1 ASN 67 H 0.00 0.46 -0.28 -0.55 8.53 8.16 3h1sA1 ASN 67 HA 0.05 -0.01 0.41 -0.75 4.76 4.46 3h1sA1 ASN 67 HB2 0.02 0.12 0.13 -0.04 2.88 3.12 3h1sA1 ASN 67 HB3 0.06 0.09 0.07 -0.04 2.79 2.97 3h1sA1 ASN 67 HD21 0.11 -0.09 -0.02 -0.04 7.03 6.99 3h1sA1 ASN 67 HD22 0.08 0.36 0.04 -0.04 7.74 8.18 3h1sA1 ALA 68 H -0.15 0.69 -0.05 -0.55 8.40 8.35 3h1sA1 ALA 68 HA -0.20 0.00 0.41 -0.75 4.34 3.80 3h1sA1 ALA 68 HB3 -0.20 0.01 0.02 -0.04 1.41 1.20 3h1sA1 ALA 69 H -0.50 0.86 -0.03 -0.55 8.40 8.19 3h1sA1 ALA 69 HA -0.29 -0.05 0.37 -0.75 4.34 3.62 3h1sA1 ALA 69 HB3 -0.80 0.03 0.06 -0.04 1.41 0.66 3h1sA1 GLN 70 H -0.31 0.56 -0.19 -0.55 8.47 7.99 3h1sA1 GLN 70 HA -0.23 0.01 0.47 -0.75 4.36 3.86 3h1sA1 GLN 70 HB2 -0.92 0.12 0.14 -0.04 2.15 1.46 3h1sA1 GLN 70 HB3 -1.30 -0.09 -0.02 -0.04 2.02 0.57 3h1sA1 GLN 70 HG2 -0.23 0.14 0.09 -0.04 2.40 2.36 3h1sA1 GLN 70 HG3 -0.73 -0.09 -0.03 -0.04 2.39 1.50 3h1sA1 GLN 70 HE21 -0.82 -0.03 -0.06 -0.04 6.97 6.02 3h1sA1 GLN 70 HE22 -0.64 -0.04 -0.06 -0.04 7.69 6.92 3h1sA1 VAL 71 H -0.11 0.53 -0.24 -0.55 8.24 7.87 3h1sA1 VAL 71 HA 0.28 0.02 0.52 -0.75 4.13 4.20 3h1sA1 VAL 71 HB -0.04 0.12 0.15 -0.04 2.12 2.32 3h1sA1 VAL 71 HG13 0.10 -0.02 -0.12 -0.04 0.97 0.89 3h1sA1 VAL 71 HG23 0.07 0.07 -0.11 -0.04 0.95 0.94 3h1sA1 PHE 72 H 0.08 0.62 -0.07 -0.55 8.34 8.41 3h1sA1 PHE 72 HA 0.05 0.00 0.36 -0.75 4.62 4.28 3h1sA1 PHE 72 HB2 -0.07 -0.05 0.04 -0.04 3.15 3.03 3h1sA1 PHE 72 HB3 -0.14 0.12 0.14 -0.04 3.06 3.14 3h1sA1 PHE 72 HD2 -0.04 0.01 -0.19 -0.04 7.28 7.02 3h1sA1 PHE 72 HE2 -0.09 -0.00 -0.06 -0.04 7.38 7.19 3h1sA1 PHE 72 HZ -0.02 0.07 -0.04 -0.04 7.32 7.29 3h1sA1 ASN 73 H -0.06 0.71 -0.11 -0.55 8.53 8.53 3h1sA1 ASN 73 HA -0.15 -0.01 0.30 -0.75 4.76 4.14 3h1sA1 ASN 73 HB2 -0.69 0.03 0.11 -0.04 2.88 2.29 3h1sA1 ASN 73 HB3 -2.36 -0.08 -0.05 -0.04 2.79 0.25 3h1sA1 ASN 73 HD21 -0.25 0.19 -0.43 -0.04 7.03 6.50 3h1sA1 ASN 73 HD22 -0.65 -0.10 -0.22 -0.04 7.74 6.73 3h1sA1 HIS 74 H -0.16 0.61 -0.20 -0.55 8.41 8.11 3h1sA1 HIS 74 HA -0.27 -0.02 0.38 -0.75 4.63 3.96 3h1sA1 HIS 74 HB2 -0.91 0.17 0.19 -0.04 3.26 2.67 3h1sA1 HIS 74 HB3 -0.77 -0.06 0.02 -0.04 3.20 2.34 3h1sA1 HIS 74 HD2 -0.48 -0.03 -0.02 -0.04 6.97 6.40 3h1sA1 HIS 74 HE1 -0.13 -0.05 -0.04 -0.04 7.75 7.49 3h1sA1 THR 75 H 0.06 0.54 -0.08 -0.55 8.28 8.25 3h1sA1 THR 75 HA 0.48 0.01 0.46 -0.75 4.39 4.58 3h1sA1 THR 75 HB 0.01 0.08 0.14 -0.04 4.32 4.50 3h1sA1 THR 75 HG23 0.07 -0.01 -0.07 -0.04 1.22 1.17 3h1sA1 PHE 76 H -0.10 0.55 -0.20 -0.55 8.34 8.03 3h1sA1 PHE 76 HA -0.07 0.01 0.39 -0.75 4.62 4.19 3h1sA1 PHE 76 HB2 -0.52 0.09 0.08 -0.04 3.15 2.76 3h1sA1 PHE 76 HB3 -0.11 0.07 0.08 -0.04 3.06 3.06 3h1sA1 PHE 76 HD2 0.06 -0.02 -0.19 -0.04 7.28 7.09 3h1sA1 PHE 76 HE2 0.22 -0.06 -0.34 -0.04 7.38 7.17 3h1sA1 PHE 76 HZ 0.11 0.10 -0.64 -0.04 7.32 6.85 3h1sA1 TYR 77 H 0.02 0.63 -0.08 -0.55 8.29 8.31 3h1sA1 TYR 77 HA -0.03 0.02 0.41 -0.75 4.56 4.20 3h1sA1 TYR 77 HB2 0.03 -0.03 0.07 -0.04 3.06 3.09 3h1sA1 TYR 77 HB3 -0.52 0.13 0.22 -0.04 2.98 2.77 3h1sA1 TYR 77 HD2 -0.86 0.13 -0.01 -0.04 7.15 6.37 3h1sA1 TYR 77 HE2 -0.29 -0.01 0.03 -0.04 6.85 6.54 3h1sA1 TRP 78 H -0.36 0.57 -0.07 -0.55 7.97 7.57 3h1sA1 TRP 78 HA -0.13 -0.04 0.37 -0.75 4.62 4.06 3h1sA1 TRP 78 HB2 -0.09 0.12 0.14 -0.04 3.23 3.35 3h1sA1 TRP 78 HB3 -0.17 -0.08 0.10 -0.04 3.23 3.04 3h1sA1 TRP 78 HD1 0.27 -0.01 -0.07 -0.04 7.22 7.37 3h1sA1 TRP 78 HE1 0.54 -0.07 -0.08 -0.04 10.20 10.55 3h1sA1 TRP 78 HE3 0.01 0.05 -0.00 -0.04 7.59 7.60 3h1sA1 TRP 78 HZ2 -0.04 -0.04 -0.24 -0.04 7.44 7.09 3h1sA1 TRP 78 HZ3 0.18 -0.01 -0.04 -0.04 7.13 7.21 3h1sA1 TRP 78 HH2 0.06 -0.07 -0.06 -0.04 7.19 7.08 3h1sA1 ASN 79 H -0.20 0.44 -0.20 -0.55 8.53 8.02 3h1sA1 ASN 79 HA -0.35 0.04 0.61 -0.75 4.76 4.31 3h1sA1 ASN 79 HB2 -1.15 0.16 0.16 -0.04 2.88 2.01 3h1sA1 ASN 79 HB3 -2.29 -0.11 0.08 -0.04 2.79 0.43 3h1sA1 ASN 79 HD21 -0.13 -0.10 -0.02 -0.04 7.03 6.74 3h1sA1 ASN 79 HD22 -0.30 0.02 -0.07 -0.04 7.74 7.35 3h1sA1 CYS 80 H -0.30 0.43 -0.17 -0.55 8.50 7.92 3h1sA1 CYS 80 HA -0.02 -0.02 0.71 -0.75 4.58 4.49 3h1sA1 CYS 80 HB2 -0.08 0.24 0.23 -0.04 2.97 3.32 3h1sA1 CYS 80 HB3 -0.03 -0.14 0.22 -0.04 2.97 2.98 3h1sA1 LEU 81 H -0.08 0.42 -0.35 -0.55 8.37 7.81 3h1sA1 LEU 81 HA -0.15 0.34 1.08 -0.75 4.35 4.87 3h1sA1 LEU 81 HB2 -0.03 0.01 0.05 -0.04 1.64 1.63 3h1sA1 LEU 81 HB3 -0.19 -0.05 0.07 -0.04 1.64 1.43 3h1sA1 LEU 81 HG -0.40 0.19 -0.11 -0.04 1.64 1.28 3h1sA1 LEU 81 HD13 -0.37 -0.05 -0.06 -0.04 0.93 0.41 3h1sA1 LEU 81 HD23 -0.30 0.01 -0.14 -0.04 0.89 0.42 3h1sA1 THR 82 H -0.13 0.65 0.31 -0.55 8.28 8.55 3h1sA1 THR 82 HA -0.16 0.09 0.47 -0.75 4.39 4.03 3h1sA1 THR 82 HB 0.02 0.17 -0.07 -0.04 4.32 4.40 3h1sA1 THR 82 HG23 0.01 0.03 -0.25 -0.04 1.22 0.97 3h1sA1 PRO 83 HA -0.09 0.21 0.74 -0.51 4.44 4.79 3h1sA1 PRO 83 HB2 -0.04 -0.02 0.10 -0.04 2.28 2.28 3h1sA1 PRO 83 HB3 -0.11 0.17 0.12 -0.04 2.02 2.16 3h1sA1 PRO 83 HG2 -0.00 0.01 0.04 -0.04 2.03 2.04 3h1sA1 PRO 83 HG3 -0.02 -0.08 0.08 -0.04 2.03 1.97 3h1sA1 PRO 83 HD2 0.01 0.12 0.22 -0.04 3.68 3.98 3h1sA1 PRO 83 HD3 -0.37 0.09 0.04 -0.04 3.65 3.37 3h1sA1 ASN 84 H -0.00 0.03 -0.23 -0.55 8.53 7.78 3h1sA1 ASN 84 HA 0.02 0.09 0.47 -0.75 4.76 4.59 3h1sA1 ASN 84 HB2 0.04 -0.01 -0.05 -0.04 2.88 2.82 3h1sA1 ASN 84 HB3 0.04 0.03 0.05 -0.04 2.79 2.86 3h1sA1 ASN 84 HD21 0.04 0.01 0.03 -0.04 7.03 7.07 3h1sA1 ASN 84 HD22 0.04 0.02 0.02 -0.04 7.74 7.78 3h1sA1 LYS 85 H 0.04 0.07 0.16 -0.55 8.42 8.13 3h1sA1 LYS 85 HA 0.07 0.15 0.61 -0.75 4.32 4.40 3h1sA1 LYS 85 HB2 0.04 0.04 0.12 -0.04 1.87 2.04 3h1sA1 LYS 85 HB3 0.04 -0.05 0.19 -0.04 1.79 1.92 3h1sA1 LYS 85 HG2 0.06 0.01 -0.60 -0.04 1.46 0.88 3h1sA1 LYS 85 HG3 0.05 0.03 -0.06 -0.04 1.46 1.43 3h1sA1 LYS 85 HD2 0.03 -0.02 0.01 -0.04 1.69 1.67 3h1sA1 LYS 85 HD3 0.03 -0.03 -0.08 -0.04 1.68 1.55 3h1sA1 LYS 85 HE2 0.02 -0.00 -0.03 -0.04 2.99 2.94 3h1sA1 LYS 85 HE3 0.03 0.03 0.01 -0.04 2.99 3.01 3h1sA1 THR 86 H 0.15 0.32 0.26 -0.55 8.28 8.46 3h1sA1 THR 86 HA 0.11 0.13 0.66 -0.75 4.39 4.54 3h1sA1 THR 86 HB 0.20 -0.17 0.15 -0.04 4.32 4.46 3h1sA1 THR 86 HG23 0.10 0.07 -0.27 -0.04 1.22 1.08 3h1sA1 GLU 87 H 0.13 0.25 0.12 -0.55 8.60 8.55 3h1sA1 GLU 87 HA 0.00 0.13 0.21 -0.75 4.29 3.88 3h1sA1 GLU 87 HB2 -0.11 -0.04 0.14 -0.04 2.09 2.04 3h1sA1 GLU 87 HB3 -0.02 0.13 0.12 -0.04 1.99 2.18 3h1sA1 GLU 87 HG2 0.03 -0.08 -0.11 -0.04 2.34 2.14 3h1sA1 GLU 87 HG3 -0.01 0.10 -0.21 -0.04 2.34 2.17 3h1sA1 ALA 88 H -0.29 0.14 0.09 -0.55 8.40 7.79 3h1sA1 ALA 88 HA 0.12 0.12 0.49 -0.75 4.34 4.32 3h1sA1 ALA 88 HB3 -0.29 0.00 0.05 -0.04 1.41 1.13 3h1sA1 SER 89 H 0.01 0.15 0.20 -0.55 8.46 8.27 3h1sA1 SER 89 HA -0.01 0.15 0.53 -0.75 4.49 4.41 3h1sA1 SER 89 HB2 0.01 -0.05 0.15 -0.04 3.95 4.01 3h1sA1 SER 89 HB3 0.03 0.15 0.16 -0.04 3.93 4.23 3h1sA1 SER 90 H -0.02 0.21 0.17 -0.55 8.46 8.27 3h1sA1 SER 90 HA -0.06 0.12 0.47 -0.75 4.49 4.27 3h1sA1 SER 90 HB2 -0.01 0.02 0.10 -0.04 3.95 4.02 3h1sA1 SER 90 HB3 -0.02 0.06 0.07 -0.04 3.93 3.99 3h1sA1 GLN 91 H -0.01 0.11 -0.10 -0.55 8.47 7.92 3h1sA1 GLN 91 HA 0.01 0.11 0.48 -0.75 4.36 4.21 3h1sA1 GLN 91 HB2 0.20 0.12 0.01 -0.04 2.15 2.44 3h1sA1 GLN 91 HB3 0.08 0.02 0.07 -0.04 2.02 2.15 3h1sA1 GLN 91 HG2 0.06 -0.14 0.04 -0.04 2.40 2.32 3h1sA1 GLN 91 HG3 0.07 0.02 -0.08 -0.04 2.39 2.36 3h1sA1 GLN 91 HE21 0.12 0.07 -0.00 -0.04 6.97 7.12 3h1sA1 GLN 91 HE22 0.11 -0.10 0.00 -0.04 7.69 7.67 3h1sA1 LEU 92 H -0.21 0.04 -0.32 -0.55 8.37 7.33 3h1sA1 LEU 92 HA -0.88 0.16 0.38 -0.75 4.35 3.25 3h1sA1 LEU 92 HB2 -0.56 0.07 0.03 -0.04 1.64 1.15 3h1sA1 LEU 92 HB3 -0.20 -0.02 0.08 -0.04 1.64 1.45 3h1sA1 LEU 92 HG -0.15 -0.03 -0.26 -0.04 1.64 1.15 3h1sA1 LEU 92 HD13 -0.35 0.02 -0.05 -0.04 0.93 0.50 3h1sA1 LEU 92 HD23 0.13 0.00 -0.16 -0.04 0.89 0.82 3h1sA1 LYS 93 H -0.15 0.48 -0.26 -0.55 8.42 7.94 3h1sA1 LYS 93 HA -0.15 -0.00 0.28 -0.75 4.32 3.68 3h1sA1 LYS 93 HB2 -0.12 0.21 0.04 -0.04 1.87 1.95 3h1sA1 LYS 93 HB3 -0.09 0.07 0.04 -0.04 1.79 1.76 3h1sA1 LYS 93 HG2 -0.11 -0.04 -0.04 -0.04 1.46 1.24 3h1sA1 LYS 93 HG3 -0.19 -0.06 0.02 -0.04 1.46 1.19 3h1sA1 LYS 93 HD2 -0.17 -0.04 -0.00 -0.04 1.69 1.44 3h1sA1 LYS 93 HD3 -0.13 0.11 -0.06 -0.04 1.68 1.55 3h1sA1 LYS 93 HE2 -0.07 0.02 -0.03 -0.04 2.99 2.87 3h1sA1 LYS 93 HE3 -0.08 -0.04 -0.02 -0.04 2.99 2.81 3h1sA1 ALA 94 H -0.07 0.60 -0.19 -0.55 8.40 8.19 3h1sA1 ALA 94 HA -0.03 -0.01 0.40 -0.75 4.34 3.95 3h1sA1 ALA 94 HB3 -0.01 0.05 0.10 -0.04 1.41 1.50 3h1sA1 ALA 95 H -0.05 0.58 -0.17 -0.55 8.40 8.21 3h1sA1 ALA 95 HA 0.03 0.02 0.49 -0.75 4.34 4.12 3h1sA1 ALA 95 HB3 0.06 0.03 0.10 -0.04 1.41 1.56 3h1sA1 LEU 96 H -0.06 0.53 -0.31 -0.55 8.37 7.98 3h1sA1 LEU 96 HA 0.21 0.03 0.48 -0.75 4.35 4.31 3h1sA1 LEU 96 HB2 -0.07 0.15 0.11 -0.04 1.64 1.79 3h1sA1 LEU 96 HB3 0.03 -0.11 -0.14 -0.04 1.64 1.38 3h1sA1 LEU 96 HG -0.15 0.12 -0.02 -0.04 1.64 1.55 3h1sA1 LEU 96 HD13 -0.17 -0.03 -0.09 -0.04 0.93 0.60 3h1sA1 LEU 96 HD23 -0.58 -0.01 -0.04 -0.04 0.89 0.22 3h1sA1 ILE 97 H 0.00 0.49 -0.24 -0.55 8.25 7.96 3h1sA1 ILE 97 HA 0.06 -0.09 -0.05 -0.75 4.18 3.33 3h1sA1 ILE 97 HB -0.01 0.12 0.11 -0.04 1.89 2.07 3h1sA1 ILE 97 HG12 -0.01 -0.18 -0.02 -0.04 1.49 1.23 3h1sA1 ILE 97 HG13 -0.03 0.20 0.01 -0.04 1.21 1.35 3h1sA1 ILE 97 HG23 0.00 0.08 -0.11 -0.04 0.93 0.86 3h1sA1 ILE 97 HD13 -0.03 -0.02 -0.05 -0.04 0.88 0.74 3h1sA1 GLU 98 H 0.00 0.48 -0.10 -0.55 8.60 8.44 3h1sA1 GLU 98 HA -0.01 0.04 0.47 -0.75 4.29 4.03 3h1sA1 GLU 98 HB2 -0.01 0.04 0.12 -0.04 2.09 2.21 3h1sA1 GLU 98 HB3 -0.02 0.06 0.11 -0.04 1.99 2.11 3h1sA1 GLU 98 HG2 -0.03 0.02 -0.10 -0.04 2.34 2.19 3h1sA1 GLU 98 HG3 -0.01 -0.04 0.05 -0.04 2.34 2.30 3h1sA1 THR 99 H -0.06 0.35 -0.28 -0.55 8.28 7.73 3h1sA1 THR 99 HA -0.22 0.08 0.39 -0.75 4.39 3.88 3h1sA1 THR 99 HB -0.49 0.00 0.15 -0.04 4.32 3.94 3h1sA1 THR 99 HG23 -0.91 -0.02 -0.10 -0.04 1.22 0.15 3h1sA1 PHE 100 H 0.03 0.53 -0.01 -0.55 8.34 8.34 3h1sA1 PHE 100 HA 0.08 0.18 0.69 -0.75 4.62 4.81 3h1sA1 PHE 100 HB2 0.12 0.14 0.06 -0.04 3.15 3.43 3h1sA1 PHE 100 HB3 0.15 -0.10 -0.03 -0.04 3.06 3.04 3h1sA1 PHE 100 HD2 0.10 0.07 0.03 -0.04 7.28 7.43 3h1sA1 PHE 100 HE2 0.10 -0.02 -0.08 -0.04 7.38 7.33 3h1sA1 PHE 100 HZ 0.20 -0.09 -0.27 -0.04 7.32 7.13 3h1sA1 GLY 101 H 0.05 0.34 -0.39 -0.55 8.43 7.88 3h1sA1 GLY 101 HA2 0.03 0.11 0.39 -0.51 4.01 4.03 3h1sA1 GLY 101 HA3 0.06 0.05 0.65 -0.51 4.01 4.26 3h1sA1 SER 102 H 0.13 0.36 -0.43 -0.55 8.46 7.98 3h1sA1 SER 102 HA 0.03 0.16 0.46 -0.75 4.49 4.38 3h1sA1 SER 102 HB2 -0.01 -0.11 0.14 -0.04 3.95 3.93 3h1sA1 SER 102 HB3 0.01 0.24 -0.08 -0.04 3.93 4.05 3h1sA1 VAL 103 H -0.03 0.21 0.10 -0.55 8.24 7.98 3h1sA1 VAL 103 HA 0.02 0.13 0.35 -0.75 4.13 3.88 3h1sA1 VAL 103 HB -0.12 -0.02 0.14 -0.04 2.12 2.08 3h1sA1 VAL 103 HG13 -0.24 0.02 -0.09 -0.04 0.97 0.61 3h1sA1 VAL 103 HG23 -0.14 0.02 0.03 -0.04 0.95 0.82 3h1sA1 GLU 104 H -0.07 0.11 -0.04 -0.55 8.60 8.06 3h1sA1 GLU 104 HA -0.18 0.11 0.40 -0.75 4.29 3.87 3h1sA1 GLU 104 HB2 -0.06 -0.01 0.08 -0.04 2.09 2.05 3h1sA1 GLU 104 HB3 -0.09 0.06 -0.01 -0.04 1.99 1.91 3h1sA1 GLU 104 HG2 -0.10 -0.05 0.05 -0.04 2.34 2.20 3h1sA1 GLU 104 HG3 -0.08 0.06 0.03 -0.04 2.34 2.30 3h1sA1 ASN 105 H 0.00 0.04 -0.42 -0.55 8.53 7.61 3h1sA1 ASN 105 HA -0.02 0.02 0.40 -0.75 4.76 4.41 3h1sA1 ASN 105 HB2 0.11 0.01 0.10 -0.04 2.88 3.06 3h1sA1 ASN 105 HB3 0.11 0.09 0.10 -0.04 2.79 3.04 3h1sA1 ASN 105 HD21 0.03 -0.03 0.00 -0.04 7.03 6.99 3h1sA1 ASN 105 HD22 0.07 0.26 0.14 -0.04 7.74 8.16 3h1sA1 PHE 106 H 0.13 0.50 -0.15 -0.55 8.34 8.26 3h1sA1 PHE 106 HA -0.38 0.04 0.58 -0.75 4.62 4.10 3h1sA1 PHE 106 HB2 -0.35 0.00 0.10 -0.04 3.15 2.86 3h1sA1 PHE 106 HB3 -0.15 0.14 0.17 -0.04 3.06 3.18 3h1sA1 PHE 106 HD2 -0.74 0.02 -0.06 -0.04 7.28 6.47 3h1sA1 PHE 106 HE2 0.08 0.01 -0.09 -0.04 7.38 7.34 3h1sA1 PHE 106 HZ -0.83 -0.00 -0.10 -0.04 7.32 6.35 3h1sA1 LYS 107 H -0.26 0.44 -0.18 -0.55 8.42 7.87 3h1sA1 LYS 107 HA -0.90 0.03 0.39 -0.75 4.32 3.09 3h1sA1 LYS 107 HB2 -0.53 0.09 0.17 -0.04 1.87 1.56 3h1sA1 LYS 107 HB3 -1.42 -0.01 0.03 -0.04 1.79 0.35 3h1sA1 LYS 107 HG2 -1.26 -0.00 -0.01 -0.04 1.46 0.15 3h1sA1 LYS 107 HG3 -0.29 0.12 0.02 -0.04 1.46 1.27 3h1sA1 LYS 107 HD2 -0.27 -0.11 -0.21 -0.04 1.69 1.06 3h1sA1 LYS 107 HD3 -0.48 0.00 -0.00 -0.04 1.68 1.16 3h1sA1 LYS 107 HE2 -0.02 -0.02 -0.04 -0.04 2.99 2.88 3h1sA1 LYS 107 HE3 -0.15 -0.01 -0.03 -0.04 2.99 2.75 3h1sA1 GLU 108 H -0.21 0.57 -0.01 -0.55 8.60 8.41 3h1sA1 GLU 108 HA -0.07 0.03 0.44 -0.75 4.29 3.93 3h1sA1 GLU 108 HB2 -0.06 0.06 0.20 -0.04 2.09 2.25 3h1sA1 GLU 108 HB3 -0.03 0.01 -0.00 -0.04 1.99 1.93 3h1sA1 GLU 108 HG2 -0.03 -0.01 0.03 -0.04 2.34 2.28 3h1sA1 GLU 108 HG3 -0.08 -0.01 0.04 -0.04 2.34 2.24 3h1sA1 GLN 109 H -0.08 0.65 -0.08 -0.55 8.47 8.41 3h1sA1 GLN 109 HA 0.02 -0.02 0.26 -0.75 4.36 3.86 3h1sA1 GLN 109 HB2 -0.03 0.08 0.16 -0.04 2.15 2.32 3h1sA1 GLN 109 HB3 0.11 -0.05 0.02 -0.04 2.02 2.06 3h1sA1 GLN 109 HG2 0.08 -0.08 0.05 -0.04 2.40 2.41 3h1sA1 GLN 109 HG3 0.07 0.22 0.16 -0.04 2.39 2.80 3h1sA1 GLN 109 HE21 0.28 0.04 0.03 -0.04 6.97 7.28 3h1sA1 GLN 109 HE22 0.17 -0.02 0.02 -0.04 7.69 7.83 3h1sA1 PHE 110 H -0.21 0.68 -0.18 -0.55 8.34 8.07 3h1sA1 PHE 110 HA -0.11 0.01 0.52 -0.75 4.62 4.28 3h1sA1 PHE 110 HB2 -1.00 0.11 0.09 -0.04 3.15 2.31 3h1sA1 PHE 110 HB3 -0.15 0.06 0.05 -0.04 3.06 2.98 3h1sA1 PHE 110 HD2 -0.22 0.03 -0.14 -0.04 7.28 6.91 3h1sA1 PHE 110 HE2 -1.28 0.00 -0.53 -0.04 7.38 5.53 3h1sA1 PHE 110 HZ -0.35 0.09 -0.39 -0.04 7.32 6.63 3h1sA1 SER 111 H 0.15 0.64 -0.18 -0.55 8.46 8.53 3h1sA1 SER 111 HA 0.17 0.01 0.44 -0.75 4.49 4.36 3h1sA1 SER 111 HB2 0.12 0.09 0.16 -0.04 3.95 4.28 3h1sA1 SER 111 HB3 0.18 -0.10 -0.01 -0.04 3.93 3.96 3h1sA1 LYS 112 H 0.01 0.65 -0.05 -0.55 8.42 8.48 3h1sA1 LYS 112 HA 0.00 -0.01 0.37 -0.75 4.32 3.93 3h1sA1 LYS 112 HB2 0.01 0.04 0.06 -0.04 1.87 1.94 3h1sA1 LYS 112 HB3 0.01 0.10 0.07 -0.04 1.79 1.92 3h1sA1 LYS 112 HG2 0.01 -0.01 -0.09 -0.04 1.46 1.34 3h1sA1 LYS 112 HG3 0.01 -0.03 0.02 -0.04 1.46 1.41 3h1sA1 LYS 112 HD2 0.01 -0.02 -0.03 -0.04 1.69 1.61 3h1sA1 LYS 112 HD3 0.02 0.01 -0.03 -0.04 1.68 1.64 3h1sA1 LYS 112 HE2 0.02 0.01 -0.05 -0.04 2.99 2.93 3h1sA1 LYS 112 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.92 3h1sA1 ALA 113 H -0.06 0.55 -0.28 -0.55 8.40 8.07 3h1sA1 ALA 113 HA -0.02 -0.00 0.25 -0.75 4.34 3.82 3h1sA1 ALA 113 HB3 -0.10 0.02 0.02 -0.04 1.41 1.31 3h1sA1 ALA 114 H -0.22 0.57 -0.18 -0.55 8.40 8.02 3h1sA1 ALA 114 HA -0.15 -0.03 0.34 -0.75 4.34 3.74 3h1sA1 ALA 114 HB3 -0.13 0.01 0.04 -0.04 1.41 1.28 3h1sA1 ILE 115 H -0.04 0.55 -0.24 -0.55 8.25 7.97 3h1sA1 ILE 115 HA -0.05 0.00 0.38 -0.75 4.18 3.76 3h1sA1 ILE 115 HB -0.01 0.12 0.12 -0.04 1.89 2.08 3h1sA1 ILE 115 HG12 -0.05 -0.12 -0.10 -0.04 1.49 1.17 3h1sA1 ILE 115 HG13 -0.02 0.08 0.00 -0.04 1.21 1.23 3h1sA1 ILE 115 HG23 -0.01 -0.03 -0.10 -0.04 0.93 0.75 3h1sA1 ILE 115 HD13 0.00 -0.03 -0.07 -0.04 0.88 0.74 3h1sA1 ALA 116 H -0.01 0.47 -0.24 -0.55 8.40 8.07 3h1sA1 ALA 116 HA 0.03 -0.00 0.26 -0.75 4.34 3.88 3h1sA1 ALA 116 HB3 0.01 -0.03 0.03 -0.04 1.41 1.39 3h1sA1 THR 117 H -0.01 0.28 -0.54 -0.55 8.28 7.46 3h1sA1 THR 117 HA 0.05 -0.09 0.35 -0.75 4.39 3.94 3h1sA1 THR 117 HB -0.03 0.15 -0.02 -0.04 4.32 4.37 3h1sA1 THR 117 HG23 -0.01 -0.04 -0.38 -0.04 1.22 0.75 3h1sA1 PHE 118 H 0.16 0.05 0.16 -0.55 8.34 8.15 3h1sA1 PHE 118 HA -0.05 0.16 0.58 -0.75 4.62 4.55 3h1sA1 PHE 118 HB2 -0.03 0.11 0.08 -0.04 3.15 3.27 3h1sA1 PHE 118 HB3 -0.03 -0.07 0.10 -0.04 3.06 3.02 3h1sA1 PHE 118 HD2 -0.04 0.04 -0.06 -0.04 7.28 7.18 3h1sA1 PHE 118 HE2 -0.03 -0.02 0.00 -0.04 7.38 7.29 3h1sA1 PHE 118 HZ -0.03 -0.02 0.01 -0.04 7.32 7.24 3h1sA1 GLY 119 H -0.84 0.10 0.18 -0.55 8.43 7.33 3h1sA1 GLY 119 HA2 -0.54 -0.04 0.36 -0.51 4.01 3.28 3h1sA1 GLY 119 HA3 -0.39 0.05 0.66 -0.51 4.01 3.82 3h1sA1 SER 120 H -0.49 0.06 0.21 -0.55 8.46 7.69 3h1sA1 SER 120 HA -0.68 0.17 0.62 -0.75 4.49 3.85 3h1sA1 SER 120 HB2 -1.37 -0.03 0.13 -0.04 3.95 2.64 3h1sA1 SER 120 HB3 -3.23 -0.00 0.12 -0.04 3.93 0.77 3h1sA1 GLY 121 H -0.55 0.14 0.07 -0.55 8.43 7.54 3h1sA1 GLY 121 HA2 0.13 0.06 0.34 -0.51 4.01 4.02 3h1sA1 GLY 121 HA3 -0.02 0.30 0.56 -0.51 4.01 4.34 3h1sA1 TRP 122 H 0.27 0.61 0.30 -0.55 7.97 8.60 3h1sA1 TRP 122 HA -0.13 0.17 1.02 -0.75 4.62 4.93 3h1sA1 TRP 122 HB2 0.20 -0.03 -0.09 -0.04 3.23 3.26 3h1sA1 TRP 122 HB3 -0.78 0.06 -0.12 -0.04 3.23 2.36 3h1sA1 TRP 122 HD1 0.29 -0.02 -0.38 -0.04 7.22 7.07 3h1sA1 TRP 122 HE1 0.22 0.15 -0.04 -0.04 10.20 10.49 3h1sA1 TRP 122 HE3 -0.57 0.04 -0.33 -0.04 7.59 6.69 3h1sA1 TRP 122 HZ2 -0.81 -0.01 -0.06 -0.04 7.44 6.52 3h1sA1 TRP 122 HZ3 -0.66 0.01 -0.14 -0.04 7.13 6.30 3h1sA1 TRP 122 HH2 -1.32 -0.01 -0.19 -0.04 7.19 5.64 3h1sA1 ALA 123 H -0.11 0.52 0.36 -0.55 8.40 8.62 3h1sA1 ALA 123 HA -0.00 0.17 0.98 -0.75 4.34 4.74 3h1sA1 ALA 123 HB3 -0.52 -0.00 0.04 -0.04 1.41 0.88 3h1sA1 TRP 124 H 0.35 0.67 0.37 -0.55 7.97 8.81 3h1sA1 TRP 124 HA 0.31 0.33 1.18 -0.75 4.62 5.69 3h1sA1 TRP 124 HB2 0.12 -0.05 -0.01 -0.04 3.23 3.26 3h1sA1 TRP 124 HB3 0.09 0.03 -0.09 -0.04 3.23 3.22 3h1sA1 TRP 124 HD1 0.12 0.06 -0.35 -0.04 7.22 7.02 3h1sA1 TRP 124 HE1 0.09 0.05 -0.23 -0.04 10.20 10.08 3h1sA1 TRP 124 HE3 -0.12 0.07 -0.11 -0.04 7.59 7.38 3h1sA1 TRP 124 HZ2 -0.70 0.12 -0.07 -0.04 7.44 6.75 3h1sA1 TRP 124 HZ3 -0.76 0.01 -0.15 -0.04 7.13 6.20 3h1sA1 TRP 124 HH2 -0.40 -0.02 -0.07 -0.04 7.19 6.67 3h1sA1 LEU 125 H 0.34 0.42 0.30 -0.55 8.37 8.89 3h1sA1 LEU 125 HA 0.34 0.31 0.83 -0.75 4.35 5.08 3h1sA1 LEU 125 HB2 0.02 0.00 0.11 -0.04 1.64 1.73 3h1sA1 LEU 125 HB3 0.05 -0.11 0.19 -0.04 1.64 1.72 3h1sA1 LEU 125 HG 0.11 0.09 -0.19 -0.04 1.64 1.61 3h1sA1 LEU 125 HD13 0.10 0.02 -0.05 -0.04 0.93 0.96 3h1sA1 LEU 125 HD23 -0.25 -0.01 -0.09 -0.04 0.89 0.49 3h1sA1 VAL 126 H 0.22 0.57 0.29 -0.55 8.24 8.76 3h1sA1 VAL 126 HA 0.12 0.26 1.03 -0.75 4.13 4.78 3h1sA1 VAL 126 HB -0.01 0.02 -0.27 -0.04 2.12 1.83 3h1sA1 VAL 126 HG13 0.00 -0.04 -0.41 -0.04 0.97 0.47 3h1sA1 VAL 126 HG23 0.08 0.03 -0.32 -0.04 0.95 0.70 3h1sA1 LYS 127 H 0.04 0.62 0.29 -0.55 8.42 8.81 3h1sA1 LYS 127 HA 0.06 0.26 0.88 -0.75 4.32 4.77 3h1sA1 LYS 127 HB2 0.02 0.01 0.00 -0.04 1.87 1.87 3h1sA1 LYS 127 HB3 -0.03 -0.04 0.08 -0.04 1.79 1.77 3h1sA1 LYS 127 HG2 -0.03 0.00 -0.13 -0.04 1.46 1.26 3h1sA1 LYS 127 HG3 0.04 -0.03 -0.16 -0.04 1.46 1.27 3h1sA1 LYS 127 HD2 -0.32 0.02 -0.03 -0.04 1.69 1.32 3h1sA1 LYS 127 HD3 -0.20 -0.01 -0.04 -0.04 1.68 1.40 3h1sA1 LYS 127 HE2 -0.14 0.03 -0.06 -0.04 2.99 2.78 3h1sA1 LYS 127 HE3 -0.24 -0.08 -0.07 -0.04 2.99 2.56 3h1sA1 ASN 128 H 0.03 0.64 0.19 -0.55 8.53 8.85 3h1sA1 ASN 128 HA -0.01 0.22 0.78 -0.75 4.76 4.99 3h1sA1 ASN 128 HB2 -0.00 -0.07 0.14 -0.04 2.88 2.91 3h1sA1 ASN 128 HB3 0.02 0.06 -0.05 -0.04 2.79 2.77 3h1sA1 ASN 128 HD21 0.01 0.02 -0.13 -0.04 7.03 6.90 3h1sA1 ASN 128 HD22 0.03 0.04 -0.13 -0.04 7.74 7.64 3h1sA1 THR 129 H -0.01 0.18 0.15 -0.55 8.28 8.05 3h1sA1 THR 129 HA -0.02 0.16 0.28 -0.75 4.39 4.05 3h1sA1 THR 129 HB -0.02 -0.04 0.06 -0.04 4.32 4.29 3h1sA1 THR 129 HG23 -0.02 0.01 0.02 -0.04 1.22 1.20 3h1sA1 GLU 130 H -0.01 0.02 -0.25 -0.55 8.60 7.81 3h1sA1 GLU 130 HA -0.01 0.18 0.70 -0.75 4.29 4.40 3h1sA1 GLU 130 HB2 -0.01 -0.03 0.05 -0.04 2.09 2.07 3h1sA1 GLU 130 HB3 -0.01 -0.03 -0.02 -0.04 1.99 1.89 3h1sA1 GLU 130 HG2 -0.01 -0.00 0.02 -0.04 2.34 2.31 3h1sA1 GLU 130 HG3 -0.01 0.05 0.16 -0.04 2.34 2.50 3h1sA1 GLY 131 H -0.02 0.45 -0.35 -0.55 8.43 7.97 3h1sA1 GLY 131 HA2 -0.03 0.09 0.25 -0.51 4.01 3.80 3h1sA1 GLY 131 HA3 -0.02 0.07 0.42 -0.51 4.01 3.97 3h1sA1 LYS 132 H 0.00 -0.06 -0.16 -0.55 8.42 7.65 3h1sA1 LYS 132 HA 0.03 0.20 0.70 -0.75 4.32 4.49 3h1sA1 LYS 132 HB2 -0.00 -0.09 -0.07 -0.04 1.87 1.66 3h1sA1 LYS 132 HB3 -0.02 0.07 0.06 -0.04 1.79 1.86 3h1sA1 LYS 132 HG2 -0.00 0.15 -0.44 -0.04 1.46 1.12 3h1sA1 LYS 132 HG3 -0.01 -0.05 -0.12 -0.04 1.46 1.25 3h1sA1 LYS 132 HD2 -0.02 -0.02 -0.05 -0.04 1.69 1.57 3h1sA1 LYS 132 HD3 -0.03 0.00 -0.02 -0.04 1.68 1.59 3h1sA1 LYS 132 HE2 -0.00 -0.03 -0.02 -0.04 2.99 2.90 3h1sA1 LYS 132 HE3 0.00 0.11 -0.16 -0.04 2.99 2.90 3h1sA1 LEU 133 H 0.03 0.13 0.17 -0.55 8.37 8.15 3h1sA1 LEU 133 HA 0.14 0.33 0.86 -0.75 4.35 4.93 3h1sA1 LEU 133 HB2 0.10 -0.01 0.07 -0.04 1.64 1.76 3h1sA1 LEU 133 HB3 0.31 -0.02 0.02 -0.04 1.64 1.90 3h1sA1 LEU 133 HG 0.17 -0.01 -0.03 -0.04 1.64 1.73 3h1sA1 LEU 133 HD13 0.07 -0.00 -0.20 -0.04 0.93 0.76 3h1sA1 LEU 133 HD23 0.26 0.02 -0.14 -0.04 0.89 1.00 3h1sA1 GLU 134 H 0.23 0.41 0.27 -0.55 8.60 8.97 3h1sA1 GLU 134 HA 0.22 0.10 0.70 -0.75 4.29 4.55 3h1sA1 GLU 134 HB2 0.09 -0.01 -0.46 -0.04 2.09 1.67 3h1sA1 GLU 134 HB3 0.13 -0.05 -0.15 -0.04 1.99 1.88 3h1sA1 GLU 134 HG2 0.13 0.12 -0.21 -0.04 2.34 2.33 3h1sA1 GLU 134 HG3 0.09 0.03 -0.01 -0.04 2.34 2.41 3h1sA1 ILE 135 H 0.38 0.17 0.13 -0.55 8.25 8.38 3h1sA1 ILE 135 HA 0.40 0.37 1.08 -0.75 4.18 5.28 3h1sA1 ILE 135 HB 0.31 -0.03 0.13 -0.04 1.89 2.25 3h1sA1 ILE 135 HG12 0.60 0.04 0.02 -0.04 1.49 2.11 3h1sA1 ILE 135 HG13 0.51 -0.09 -0.05 -0.04 1.21 1.54 3h1sA1 ILE 135 HG23 0.22 0.01 -0.12 -0.04 0.93 1.00 3h1sA1 ILE 135 HD13 0.16 0.01 -0.14 -0.04 0.88 0.87 3h1sA1 VAL 136 H 0.33 0.55 0.25 -0.55 8.24 8.82 3h1sA1 VAL 136 HA 0.16 0.14 0.60 -0.75 4.13 4.27 3h1sA1 VAL 136 HB 0.11 0.05 0.03 -0.04 2.12 2.26 3h1sA1 VAL 136 HG13 0.09 0.00 -0.29 -0.04 0.97 0.74 3h1sA1 VAL 136 HG23 0.12 -0.01 -0.23 -0.04 0.95 0.79 3h1sA1 THR 137 H 0.16 0.19 0.15 -0.55 8.28 8.23 3h1sA1 THR 137 HA 0.33 0.26 1.18 -0.75 4.39 5.41 3h1sA1 THR 137 HB 0.12 0.10 0.06 -0.04 4.32 4.56 3h1sA1 THR 137 HG23 0.04 0.00 -0.17 -0.04 1.22 1.05 3h1sA1 THR 138 H 0.41 0.68 0.31 -0.55 8.28 9.13 3h1sA1 THR 138 HA 0.21 0.19 0.97 -0.75 4.39 5.00 3h1sA1 THR 138 HB 0.29 -0.13 -0.08 -0.04 4.32 4.36 3h1sA1 THR 138 HG23 0.16 -0.01 -0.52 -0.04 1.22 0.81 3h1sA1 SER 139 H 0.18 0.13 0.14 -0.55 8.46 8.37 3h1sA1 SER 139 HA 0.09 0.30 0.92 -0.75 4.49 5.05 3h1sA1 SER 139 HB2 0.07 0.07 0.05 -0.04 3.95 4.10 3h1sA1 SER 139 HB3 0.10 -0.06 0.15 -0.04 3.93 4.07 3h1sA1 ASN 140 H -0.04 0.73 0.17 -0.55 8.53 8.86 3h1sA1 ASN 140 HA 0.05 -0.03 0.24 -0.75 4.76 4.27 3h1sA1 ASN 140 HB2 0.18 0.07 -0.20 -0.04 2.88 2.90 3h1sA1 ASN 140 HB3 0.29 -0.01 0.10 -0.04 2.79 3.13 3h1sA1 ASN 140 HD21 -0.04 0.01 0.01 -0.04 7.03 6.97 3h1sA1 ASN 140 HD22 0.06 0.00 -0.04 -0.04 7.74 7.72 3h1sA1 ALA 141 H 0.36 0.10 0.20 -0.55 8.40 8.51 3h1sA1 ALA 141 HA 0.42 0.22 0.80 -0.75 4.34 5.03 3h1sA1 ALA 141 HB3 0.09 -0.02 0.07 -0.04 1.41 1.51 3h1sA1 GLY 142 H 0.36 0.47 -0.30 -0.55 8.43 8.41 3h1sA1 GLY 142 HA2 0.33 -0.02 0.19 -0.51 4.01 4.01 3h1sA1 GLY 142 HA3 0.23 -0.03 0.23 -0.51 4.01 3.93 3h1sA1 CYS 143 H 0.10 0.20 0.14 -0.55 8.50 8.39 3h1sA1 CYS 143 HA -0.43 0.24 0.76 -0.75 4.58 4.39 3h1sA1 CYS 143 HB2 -0.21 0.18 -0.08 -0.04 2.97 2.82 3h1sA1 CYS 143 HB3 -0.15 -0.05 0.09 -0.04 2.97 2.82 3h1sA1 PRO 144 HA -0.33 0.07 0.31 -0.51 4.44 3.97 3h1sA1 PRO 144 HB2 -0.56 0.18 -0.18 -0.04 2.28 1.67 3h1sA1 PRO 144 HB3 -0.39 0.02 -0.15 -0.04 2.02 1.46 3h1sA1 PRO 144 HG2 -1.66 0.07 -0.11 -0.04 2.03 0.28 3h1sA1 PRO 144 HG3 -1.11 0.05 -0.15 -0.04 2.03 0.77 3h1sA1 PRO 144 HD2 -2.00 0.13 0.11 -0.04 3.68 1.88 3h1sA1 PRO 144 HD3 -1.56 0.20 -0.05 -0.04 3.65 2.19 3h1sA1 LEU 145 H -0.47 0.09 -0.36 -0.55 8.37 7.08 3h1sA1 LEU 145 HA -0.24 0.19 0.41 -0.75 4.35 3.96 3h1sA1 LEU 145 HB2 -0.37 -0.03 -0.04 -0.04 1.64 1.15 3h1sA1 LEU 145 HB3 -0.27 0.04 -0.04 -0.04 1.64 1.33 3h1sA1 LEU 145 HG -0.77 -0.03 -0.00 -0.04 1.64 0.80 3h1sA1 LEU 145 HD13 -0.73 -0.00 -0.01 -0.04 0.93 0.14 3h1sA1 LEU 145 HD23 -0.25 0.05 0.00 -0.04 0.89 0.66 3h1sA1 THR 146 H -0.16 0.35 -0.27 -0.55 8.28 7.65 3h1sA1 THR 146 HA -0.08 0.13 0.45 -0.75 4.39 4.14 3h1sA1 THR 146 HB -0.10 0.01 0.14 -0.04 4.32 4.34 3h1sA1 THR 146 HG23 0.07 0.01 0.03 -0.04 1.22 1.29 3h1sA1 GLU 147 H -0.14 0.36 -0.51 -0.55 8.60 7.76 3h1sA1 GLU 147 HA -0.07 0.17 0.83 -0.75 4.29 4.47 3h1sA1 GLU 147 HB2 -0.10 0.00 -0.01 -0.04 2.09 1.94 3h1sA1 GLU 147 HB3 -0.06 -0.03 0.12 -0.04 1.99 1.97 3h1sA1 GLU 147 HG2 -0.13 -0.03 -0.07 -0.04 2.34 2.07 3h1sA1 GLU 147 HG3 -0.09 -0.04 -0.06 -0.04 2.34 2.11 3h1sA1 ASN 148 H -0.10 0.47 -0.29 -0.55 8.53 8.07 3h1sA1 ASN 148 HA -0.09 0.05 0.33 -0.75 4.76 4.29 3h1sA1 ASN 148 HB2 -0.05 -0.01 -0.41 -0.04 2.88 2.36 3h1sA1 ASN 148 HB3 -0.05 -0.05 0.24 -0.04 2.79 2.89 3h1sA1 ASN 148 HD21 -0.04 -0.04 0.01 -0.04 7.03 6.92 3h1sA1 ASN 148 HD22 -0.04 -0.01 0.04 -0.04 7.74 7.68 3h1sA1 LYS 149 H -0.14 0.48 -0.24 -0.55 8.42 7.95 3h1sA1 LYS 149 HA -0.07 0.26 1.03 -0.75 4.32 4.79 3h1sA1 LYS 149 HB2 -0.14 -0.12 -0.14 -0.04 1.87 1.43 3h1sA1 LYS 149 HB3 -0.06 0.01 -0.10 -0.04 1.79 1.59 3h1sA1 LYS 149 HG2 -0.05 0.08 -0.17 -0.04 1.46 1.28 3h1sA1 LYS 149 HG3 -0.08 0.03 -0.20 -0.04 1.46 1.17 3h1sA1 LYS 149 HD2 -0.03 -0.04 -0.17 -0.04 1.69 1.41 3h1sA1 LYS 149 HD3 -0.01 -0.10 -0.09 -0.04 1.68 1.44 3h1sA1 LYS 149 HE2 -0.04 0.08 -0.04 -0.04 2.99 2.96 3h1sA1 LYS 149 HE3 -0.04 -0.03 -0.08 -0.04 2.99 2.80 3h1sA1 LYS 150 H -0.05 0.64 0.22 -0.55 8.42 8.68 3h1sA1 LYS 150 HA -0.06 0.16 0.47 -0.75 4.32 4.13 3h1sA1 LYS 150 HB2 -0.01 -0.12 0.18 -0.04 1.87 1.87 3h1sA1 LYS 150 HB3 -0.00 0.12 -0.04 -0.04 1.79 1.83 3h1sA1 LYS 150 HG2 -0.04 -0.01 -0.13 -0.04 1.46 1.24 3h1sA1 LYS 150 HG3 -0.04 0.05 -0.02 -0.04 1.46 1.41 3h1sA1 LYS 150 HD2 -0.06 -0.01 -0.04 -0.04 1.69 1.54 3h1sA1 LYS 150 HD3 -0.04 0.05 -0.04 -0.04 1.68 1.60 3h1sA1 LYS 150 HE2 -0.04 -0.03 -0.06 -0.04 2.99 2.82 3h1sA1 LYS 150 HE3 -0.05 0.00 -0.07 -0.04 2.99 2.84 3h1sA1 PRO 151 HA 0.04 0.09 0.55 -0.51 4.44 4.61 3h1sA1 PRO 151 HB2 -0.73 0.04 -0.16 -0.04 2.28 1.39 3h1sA1 PRO 151 HB3 -0.42 -0.04 -0.00 -0.04 2.02 1.52 3h1sA1 PRO 151 HG2 -0.08 0.05 0.05 -0.04 2.03 2.02 3h1sA1 PRO 151 HG3 -0.24 -0.04 0.03 -0.04 2.03 1.73 3h1sA1 PRO 151 HD2 -0.01 0.10 0.19 -0.04 3.68 3.92 3h1sA1 PRO 151 HD3 -0.18 0.30 0.25 -0.04 3.65 3.98 3h1sA1 LEU 152 H 0.26 0.64 0.43 -0.55 8.37 9.15 3h1sA1 LEU 152 HA 0.23 0.15 0.75 -0.75 4.35 4.73 3h1sA1 LEU 152 HB2 0.16 -0.02 -0.02 -0.04 1.64 1.72 3h1sA1 LEU 152 HB3 0.14 -0.02 -0.03 -0.04 1.64 1.68 3h1sA1 LEU 152 HG 0.15 0.03 -0.25 -0.04 1.64 1.53 3h1sA1 LEU 152 HD13 0.25 -0.02 -0.25 -0.04 0.93 0.87 3h1sA1 LEU 152 HD23 0.14 0.05 -0.46 -0.04 0.89 0.58 3h1sA1 LEU 153 H 0.31 0.36 0.36 -0.55 8.37 8.85 3h1sA1 LEU 153 HA 0.33 0.20 0.74 -0.75 4.35 4.86 3h1sA1 LEU 153 HB2 -0.09 0.04 -0.13 -0.04 1.64 1.41 3h1sA1 LEU 153 HB3 -0.11 -0.13 0.05 -0.04 1.64 1.41 3h1sA1 LEU 153 HG -0.25 0.00 -0.30 -0.04 1.64 1.05 3h1sA1 LEU 153 HD13 -0.12 0.00 0.05 -0.04 0.93 0.82 3h1sA1 LEU 153 HD23 -0.59 -0.02 -0.12 -0.04 0.89 0.12 3h1sA1 THR 154 H 0.27 0.31 0.15 -0.55 8.28 8.46 3h1sA1 THR 154 HA -0.01 0.34 0.87 -0.75 4.39 4.84 3h1sA1 THR 154 HB -0.78 -0.03 -0.18 -0.04 4.32 3.28 3h1sA1 THR 154 HG23 0.11 -0.01 -0.19 -0.04 1.22 1.09 3h1sA1 PHE 155 H 0.05 0.47 0.26 -0.55 8.34 8.57 3h1sA1 PHE 155 HA 0.15 0.19 0.82 -0.75 4.62 5.03 3h1sA1 PHE 155 HB2 -0.17 -0.07 0.13 -0.04 3.15 3.00 3h1sA1 PHE 155 HB3 -0.13 0.08 -0.11 -0.04 3.06 2.86 3h1sA1 PHE 155 HD2 -0.17 0.11 -0.14 -0.04 7.28 7.04 3h1sA1 PHE 155 HE2 -0.55 0.03 -0.11 -0.04 7.38 6.71 3h1sA1 PHE 155 HZ -2.26 -0.02 -0.13 -0.04 7.32 4.87 3h1sA1 ASP 156 H -0.35 0.19 0.06 -0.55 8.40 7.75 3h1sA1 ASP 156 HA -1.29 0.10 0.74 -0.75 4.63 3.43 3h1sA1 ASP 156 HB2 -1.51 0.04 0.10 -0.04 2.71 1.30 3h1sA1 ASP 156 HB3 -0.87 0.02 0.15 -0.04 2.70 1.96 3h1sA1 VAL 157 H -0.48 0.57 0.38 -0.55 8.24 8.16 3h1sA1 VAL 157 HA 0.06 0.19 0.82 -0.75 4.13 4.45 3h1sA1 VAL 157 HB -0.02 0.04 0.11 -0.04 2.12 2.21 3h1sA1 VAL 157 HG13 0.01 0.03 -0.22 -0.04 0.97 0.75 3h1sA1 VAL 157 HG23 -0.13 0.02 -0.26 -0.04 0.95 0.54 3h1sA1 TRP 158 H -0.25 0.14 0.13 -0.55 7.97 7.45 3h1sA1 TRP 158 HA -0.41 0.04 0.72 -0.75 4.62 4.22 3h1sA1 TRP 158 HB2 -1.02 0.02 0.07 -0.04 3.23 2.27 3h1sA1 TRP 158 HB3 -1.01 -0.11 0.01 -0.04 3.23 2.08 3h1sA1 TRP 158 HD1 -1.01 0.20 0.19 -0.04 7.22 6.55 3h1sA1 TRP 158 HE1 0.04 0.47 0.00 -0.04 10.20 10.67 3h1sA1 TRP 158 HE3 -0.07 -0.08 0.02 -0.04 7.59 7.42 3h1sA1 TRP 158 HZ2 0.18 -0.03 -0.23 -0.04 7.44 7.32 3h1sA1 TRP 158 HZ3 0.16 0.01 -0.01 -0.04 7.13 7.26 3h1sA1 TRP 158 HH2 0.20 0.01 -0.05 -0.04 7.19 7.31 3h1sA1 GLU 159 H -0.31 0.14 0.14 -0.55 8.60 8.03 3h1sA1 GLU 159 HA -1.08 0.19 0.24 -0.75 4.29 2.88 3h1sA1 GLU 159 HB2 -0.31 -0.04 0.12 -0.04 2.09 1.81 3h1sA1 GLU 159 HB3 -0.40 -0.01 0.03 -0.04 1.99 1.58 3h1sA1 GLU 159 HG2 -0.14 0.09 0.03 -0.04 2.34 2.28 3h1sA1 GLU 159 HG3 -0.24 0.04 0.08 -0.04 2.34 2.17 3h1sA1 HIS 160 H -0.33 0.08 -0.22 -0.55 8.41 7.39 3h1sA1 HIS 160 HA -0.24 0.02 0.37 -0.75 4.63 4.02 3h1sA1 HIS 160 HB2 -0.46 0.02 0.01 -0.04 3.26 2.80 3h1sA1 HIS 160 HB3 -0.22 0.01 0.05 -0.04 3.20 2.99 3h1sA1 HIS 160 HD2 -1.42 0.05 -0.39 -0.04 6.97 5.17 3h1sA1 HIS 160 HE1 -0.80 0.04 -0.03 -0.04 7.75 6.91 3h1sA1 ALA 161 H -0.59 0.51 -0.48 -0.55 8.40 7.29 3h1sA1 ALA 161 HA -0.31 -0.00 0.38 -0.75 4.34 3.66 3h1sA1 ALA 161 HB3 -0.22 0.02 -0.00 -0.04 1.41 1.17 3h1sA1 TYR 162 H -0.58 0.32 -0.28 -0.55 8.29 7.20 3h1sA1 TYR 162 HA -0.08 0.16 0.93 -0.75 4.56 4.82 3h1sA1 TYR 162 HB2 -0.32 -0.05 -0.01 -0.04 3.06 2.64 3h1sA1 TYR 162 HB3 -1.83 0.10 -0.26 -0.04 2.98 0.95 3h1sA1 TYR 162 HD2 -0.46 0.01 -0.29 -0.04 7.15 6.36 3h1sA1 TYR 162 HE2 -0.11 0.11 -0.18 -0.04 6.85 6.63 3h1sA1 TYR 163 H -0.25 0.43 0.15 -0.55 8.29 8.07 3h1sA1 TYR 163 HA -0.05 0.21 0.26 -0.75 4.56 4.23 3h1sA1 TYR 163 HB2 -0.34 0.15 0.02 -0.04 3.06 2.85 3h1sA1 TYR 163 HB3 -0.15 -0.02 -0.05 -0.04 2.98 2.71 3h1sA1 TYR 163 HD2 -0.17 0.04 -0.08 -0.04 7.15 6.90 3h1sA1 TYR 163 HE2 -0.03 0.03 -0.11 -0.04 6.85 6.71 3h1sA1 ILE 164 H 0.02 0.14 -0.19 -0.55 8.25 7.67 3h1sA1 ILE 164 HA -0.01 0.09 0.42 -0.75 4.18 3.93 3h1sA1 ILE 164 HB 0.04 -0.02 0.01 -0.04 1.89 1.87 3h1sA1 ILE 164 HG12 -0.08 0.04 -0.01 -0.04 1.49 1.40 3h1sA1 ILE 164 HG13 -0.02 -0.03 0.02 -0.04 1.21 1.14 3h1sA1 ILE 164 HG23 0.01 -0.01 -0.11 -0.04 0.93 0.79 3h1sA1 ILE 164 HD13 -0.04 -0.00 -0.10 -0.04 0.88 0.69 3h1sA1 ASP 165 H 0.03 0.22 -0.29 -0.55 8.40 7.82 3h1sA1 ASP 165 HA -0.17 0.13 0.51 -0.75 4.63 4.35 3h1sA1 ASP 165 HB2 0.02 0.12 0.12 -0.04 2.71 2.93 3h1sA1 ASP 165 HB3 -0.49 0.12 0.09 -0.04 2.70 2.38 3h1sA1 TYR 166 H 0.04 0.22 -0.01 -0.55 8.29 7.99 3h1sA1 TYR 166 HA -0.03 0.17 0.81 -0.75 4.56 4.75 3h1sA1 TYR 166 HB2 0.07 0.10 -0.13 -0.04 3.06 3.07 3h1sA1 TYR 166 HB3 -0.01 -0.05 -0.02 -0.04 2.98 2.86 3h1sA1 TYR 166 HD2 0.05 -0.03 -0.00 -0.04 7.15 7.14 3h1sA1 TYR 166 HE2 0.12 0.06 -0.00 -0.04 6.85 6.99 3h1sA1 ARG 167 H -0.19 0.27 0.03 -0.55 8.46 8.02 3h1sA1 ARG 167 HA -1.39 0.10 0.41 -0.75 4.34 2.71 3h1sA1 ARG 167 HB2 -0.18 0.09 0.01 -0.04 1.90 1.79 3h1sA1 ARG 167 HB3 -0.36 -0.07 0.22 -0.04 1.80 1.55 3h1sA1 ARG 167 HG2 -0.18 0.04 -0.13 -0.04 1.67 1.36 3h1sA1 ARG 167 HG3 -0.12 -0.01 -0.05 -0.04 1.67 1.45 3h1sA1 ARG 167 HD2 -0.13 -0.06 0.04 -0.04 3.22 3.04 3h1sA1 ARG 167 HD3 -0.33 0.11 0.09 -0.04 3.22 3.05 3h1sA1 ASN 168 H -0.17 0.13 0.22 -0.55 8.53 8.17 3h1sA1 ASN 168 HA 0.20 0.12 0.41 -0.75 4.76 4.74 3h1sA1 ASN 168 HB2 0.10 0.02 0.19 -0.04 2.88 3.15 3h1sA1 ASN 168 HB3 0.14 -0.02 0.12 -0.04 2.79 2.98 3h1sA1 ASN 168 HD21 0.02 0.01 -0.02 -0.04 7.03 7.00 3h1sA1 ASN 168 HD22 0.04 0.01 0.02 -0.04 7.74 7.76 3h1sA1 ALA 169 H 0.01 0.62 -0.42 -0.55 8.40 8.07 3h1sA1 ALA 169 HA -0.01 0.09 0.38 -0.75 4.34 4.04 3h1sA1 ALA 169 HB3 0.05 0.02 0.17 -0.04 1.41 1.61 3h1sA1 ARG 170 H -0.11 0.57 0.06 -0.55 8.46 8.43 3h1sA1 ARG 170 HA -0.85 0.01 0.26 -0.75 4.34 3.02 3h1sA1 ARG 170 HB2 -0.28 0.06 0.10 -0.04 1.90 1.74 3h1sA1 ARG 170 HB3 -0.18 0.06 0.04 -0.04 1.80 1.68 3h1sA1 ARG 170 HG2 -0.28 -0.12 -0.07 -0.04 1.67 1.16 3h1sA1 ARG 170 HG3 -0.94 -0.03 -0.01 -0.04 1.67 0.66 3h1sA1 ARG 170 HD2 -0.10 0.03 0.02 -0.04 3.22 3.13 3h1sA1 ARG 170 HD3 -0.09 0.05 -0.08 -0.04 3.22 3.07 3h1sA1 PRO 171 HA -0.08 0.09 0.48 -0.51 4.44 4.42 3h1sA1 PRO 171 HB2 -0.03 0.01 -0.03 -0.04 2.28 2.18 3h1sA1 PRO 171 HB3 -0.02 0.04 0.04 -0.04 2.02 2.04 3h1sA1 PRO 171 HG2 -0.02 0.05 0.03 -0.04 2.03 2.05 3h1sA1 PRO 171 HG3 -0.04 0.09 0.03 -0.04 2.03 2.08 3h1sA1 PRO 171 HD2 -0.06 0.02 -0.01 -0.04 3.68 3.58 3h1sA1 PRO 171 HD3 -0.08 0.16 0.15 -0.04 3.65 3.84 3h1sA1 LYS 172 H -0.09 0.26 -0.29 -0.55 8.42 7.74 3h1sA1 LYS 172 HA -0.03 0.03 0.47 -0.75 4.32 4.04 3h1sA1 LYS 172 HB2 0.04 0.18 0.17 -0.04 1.87 2.22 3h1sA1 LYS 172 HB3 0.14 0.02 0.03 -0.04 1.79 1.93 3h1sA1 LYS 172 HG2 0.03 -0.01 0.02 -0.04 1.46 1.46 3h1sA1 LYS 172 HG3 0.01 -0.06 0.04 -0.04 1.46 1.41 3h1sA1 LYS 172 HD2 0.13 0.06 0.06 -0.04 1.69 1.89 3h1sA1 LYS 172 HD3 0.07 -0.00 0.02 -0.04 1.68 1.73 3h1sA1 LYS 172 HE2 0.03 -0.01 0.01 -0.04 2.99 2.98 3h1sA1 LYS 172 HE3 0.03 -0.04 0.03 -0.04 2.99 2.98 3h1sA1 TYR 173 H -0.44 0.41 -0.06 -0.55 8.29 7.65 3h1sA1 TYR 173 HA -1.25 0.07 0.50 -0.75 4.56 3.12 3h1sA1 TYR 173 HB2 -1.07 -0.03 0.05 -0.04 3.06 1.97 3h1sA1 TYR 173 HB3 -0.73 0.13 0.16 -0.04 2.98 2.49 3h1sA1 TYR 173 HD2 -0.37 0.03 -0.03 -0.04 7.15 6.74 3h1sA1 TYR 173 HE2 -0.04 0.06 -0.06 -0.04 6.85 6.76 3h1sA1 VAL 174 H -0.29 0.63 -0.07 -0.55 8.24 7.96 3h1sA1 VAL 174 HA -0.78 0.02 0.29 -0.75 4.13 2.90 3h1sA1 VAL 174 HB -0.09 0.03 0.11 -0.04 2.12 2.13 3h1sA1 VAL 174 HG13 0.16 -0.00 -0.12 -0.04 0.97 0.96 3h1sA1 VAL 174 HG23 -0.12 0.03 -0.09 -0.04 0.95 0.73 3h1sA1 GLU 175 H -0.09 0.61 -0.14 -0.55 8.60 8.44 3h1sA1 GLU 175 HA 0.31 -0.01 0.51 -0.75 4.29 4.34 3h1sA1 GLU 175 HB2 0.05 0.03 0.15 -0.04 2.09 2.27 3h1sA1 GLU 175 HB3 0.00 0.11 0.19 -0.04 1.99 2.26 3h1sA1 GLU 175 HG2 0.10 -0.00 -0.19 -0.04 2.34 2.20 3h1sA1 GLU 175 HG3 0.10 -0.06 0.03 -0.04 2.34 2.37 3h1sA1 ALA 176 H -0.14 0.69 -0.12 -0.55 8.40 8.28 3h1sA1 ALA 176 HA 0.03 -0.04 0.36 -0.75 4.34 3.94 3h1sA1 ALA 176 HB3 0.03 -0.01 0.13 -0.04 1.41 1.53 3h1sA1 LEU 177 H -0.48 0.47 -0.33 -0.55 8.37 7.49 3h1sA1 LEU 177 HA -0.38 -0.01 0.27 -0.75 4.35 3.48 3h1sA1 LEU 177 HB2 -1.25 0.22 0.12 -0.04 1.64 0.69 3h1sA1 LEU 177 HB3 -1.26 -0.06 -0.06 -0.04 1.64 0.22 3h1sA1 LEU 177 HG -1.30 0.17 -0.06 -0.04 1.64 0.42 3h1sA1 LEU 177 HD13 -1.50 -0.01 -0.05 -0.04 0.93 -0.67 3h1sA1 LEU 177 HD23 -0.39 -0.02 -0.04 -0.04 0.89 0.40 3h1sA1 TRP 178 H -0.12 0.44 -0.25 -0.55 7.97 7.49 3h1sA1 TRP 178 HA 0.12 -0.02 0.36 -0.75 4.62 4.33 3h1sA1 TRP 178 HB2 0.07 0.12 0.11 -0.04 3.23 3.49 3h1sA1 TRP 178 HB3 0.18 -0.08 0.08 -0.04 3.23 3.37 3h1sA1 TRP 178 HD1 0.03 0.16 0.20 -0.04 7.22 7.57 3h1sA1 TRP 178 HE1 0.14 -0.04 -0.06 -0.04 10.20 10.20 3h1sA1 TRP 178 HE3 0.44 -0.01 0.02 -0.04 7.59 8.00 3h1sA1 TRP 178 HZ2 0.14 0.01 -0.04 -0.04 7.44 7.52 3h1sA1 TRP 178 HZ3 0.37 -0.04 -0.08 -0.04 7.13 7.34 3h1sA1 TRP 178 HH2 -0.48 -0.02 -0.10 -0.04 7.19 6.55 3h1sA1 ASP 179 H 0.10 0.44 -0.37 -0.55 8.40 8.03 3h1sA1 ASP 179 HA 0.15 -0.01 0.40 -0.75 4.63 4.41 3h1sA1 ASP 179 HB2 0.03 0.16 0.09 -0.04 2.71 2.94 3h1sA1 ASP 179 HB3 0.05 -0.05 0.08 -0.04 2.70 2.73 3h1sA1 ILE 180 H -0.03 0.58 -0.26 -0.55 8.25 7.99 3h1sA1 ILE 180 HA -0.02 0.33 0.99 -0.75 4.18 4.73 3h1sA1 ILE 180 HB -0.13 -0.14 0.23 -0.04 1.89 1.80 3h1sA1 ILE 180 HG12 -0.12 0.02 0.05 -0.04 1.49 1.40 3h1sA1 ILE 180 HG13 -0.19 0.11 -0.00 -0.04 1.21 1.09 3h1sA1 ILE 180 HG23 -0.05 -0.00 -0.13 -0.04 0.93 0.70 3h1sA1 ILE 180 HD13 -0.12 -0.04 -0.02 -0.04 0.88 0.66 3h1sA1 VAL 181 H 0.04 0.28 -0.09 -0.55 8.24 7.92 3h1sA1 VAL 181 HA -0.21 0.28 0.57 -0.75 4.13 4.03 3h1sA1 VAL 181 HB 0.04 0.05 0.15 -0.04 2.12 2.32 3h1sA1 VAL 181 HG13 -1.29 -0.05 -0.24 -0.04 0.97 -0.66 3h1sA1 VAL 181 HG23 -0.26 0.03 -0.09 -0.04 0.95 0.59 3h1sA1 ASN 182 H -0.19 0.78 0.15 -0.55 8.53 8.73 3h1sA1 ASN 182 HA 0.01 0.10 0.51 -0.75 4.76 4.62 3h1sA1 ASN 182 HB2 -0.03 0.19 -0.37 -0.04 2.88 2.63 3h1sA1 ASN 182 HB3 -0.00 0.07 0.20 -0.04 2.79 3.01 3h1sA1 ASN 182 HD21 0.06 -0.10 0.04 -0.04 7.03 6.99 3h1sA1 ASN 182 HD22 -0.02 0.38 0.08 -0.04 7.74 8.13 3h1sA1 TRP 183 H 0.21 0.39 0.06 -0.55 7.97 8.08 3h1sA1 TRP 183 HA 0.07 0.08 0.36 -0.75 4.62 4.38 3h1sA1 TRP 183 HB2 0.05 -0.01 -0.31 -0.04 3.23 2.92 3h1sA1 TRP 183 HB3 0.03 -0.09 -0.48 -0.04 3.23 2.66 3h1sA1 TRP 183 HD1 0.10 0.18 -0.05 -0.04 7.22 7.41 3h1sA1 TRP 183 HE1 0.24 0.11 0.01 -0.04 10.20 10.52 3h1sA1 TRP 183 HE3 0.01 -0.08 -0.06 -0.04 7.59 7.41 3h1sA1 TRP 183 HZ2 0.51 0.03 -0.04 -0.04 7.44 7.90 3h1sA1 TRP 183 HZ3 -0.07 -0.00 -0.10 -0.04 7.13 6.92 3h1sA1 TRP 183 HH2 0.47 0.01 -0.09 -0.04 7.19 7.53 3h1sA1 GLN 184 H 0.19 0.13 -0.22 -0.55 8.47 8.02 3h1sA1 GLN 184 HA 0.14 0.09 0.58 -0.75 4.36 4.41 3h1sA1 GLN 184 HB2 0.12 -0.01 0.11 -0.04 2.15 2.34 3h1sA1 GLN 184 HB3 0.12 0.07 0.04 -0.04 2.02 2.22 3h1sA1 GLN 184 HG2 0.08 0.04 0.01 -0.04 2.40 2.50 3h1sA1 GLN 184 HG3 0.10 0.01 -0.06 -0.04 2.39 2.40 3h1sA1 GLN 184 HE21 0.06 -0.02 0.02 -0.04 6.97 6.99 3h1sA1 GLN 184 HE22 0.07 0.02 0.02 -0.04 7.69 7.76 3h1sA1 PHE 185 H 0.20 0.20 -0.18 -0.55 8.34 8.01 3h1sA1 PHE 185 HA 0.00 0.01 0.41 -0.75 4.62 4.29 3h1sA1 PHE 185 HB2 -0.05 0.02 0.15 -0.04 3.15 3.23 3h1sA1 PHE 185 HB3 -0.10 0.16 0.19 -0.04 3.06 3.27 3h1sA1 PHE 185 HD2 -0.16 -0.03 -0.06 -0.04 7.28 6.99 3h1sA1 PHE 185 HE2 -0.82 -0.02 -0.05 -0.04 7.38 6.44 3h1sA1 PHE 185 HZ -0.56 -0.04 -0.03 -0.04 7.32 6.65 3h1sA1 VAL 186 H 0.06 0.42 -0.09 -0.55 8.24 8.08 3h1sA1 VAL 186 HA -0.11 0.30 0.38 -0.75 4.13 3.94 3h1sA1 VAL 186 HB 0.11 -0.05 0.03 -0.04 2.12 2.17 3h1sA1 VAL 186 HG13 0.04 -0.03 -0.18 -0.04 0.97 0.75 3h1sA1 VAL 186 HG23 -0.26 0.11 -0.01 -0.04 0.95 0.74 3h1sA1 SER 187 H 0.10 0.40 -0.39 -0.55 8.46 8.03 3h1sA1 SER 187 HA 0.05 -0.03 0.43 -0.75 4.49 4.20 3h1sA1 SER 187 HB2 0.09 0.18 0.23 -0.04 3.95 4.40 3h1sA1 SER 187 HB3 0.06 -0.12 0.10 -0.04 3.93 3.94 3h1sA1 GLU 188 H 0.02 0.62 -0.01 -0.55 8.60 8.68 3h1sA1 GLU 188 HA 0.05 -0.03 0.47 -0.75 4.29 4.02 3h1sA1 GLU 188 HB2 -0.03 0.09 0.21 -0.04 2.09 2.32 3h1sA1 GLU 188 HB3 0.02 -0.03 0.03 -0.04 1.99 1.97 3h1sA1 GLU 188 HG2 0.06 -0.06 0.04 -0.04 2.34 2.34 3h1sA1 GLU 188 HG3 0.07 0.06 0.07 -0.04 2.34 2.50 3h1sA1 GLN 189 H -0.26 0.63 -0.01 -0.55 8.47 8.28 3h1sA1 GLN 189 HA -0.07 -0.03 0.37 -0.75 4.36 3.88 3h1sA1 GLN 189 HB2 -0.13 0.09 0.18 -0.04 2.15 2.25 3h1sA1 GLN 189 HB3 0.02 0.11 0.10 -0.04 2.02 2.21 3h1sA1 GLN 189 HG2 -1.39 0.22 0.08 -0.04 2.40 1.26 3h1sA1 GLN 189 HG3 -0.53 0.01 0.02 -0.04 2.39 1.85 3h1sA1 GLN 189 HE21 0.10 -0.08 0.00 -0.04 6.97 6.94 3h1sA1 GLN 189 HE22 0.15 0.12 0.05 -0.04 7.69 7.97 3h1sA1 PHE 190 H 0.16 0.31 -0.47 -0.55 8.34 7.79 3h1sA1 PHE 190 HA 0.01 0.06 0.29 -0.75 4.62 4.22 3h1sA1 PHE 190 HB2 0.01 -0.02 0.03 -0.04 3.15 3.14 3h1sA1 PHE 190 HB3 0.01 0.04 0.12 -0.04 3.06 3.18 3h1sA1 PHE 190 HD2 0.02 0.04 -0.27 -0.04 7.28 7.02 3h1sA1 PHE 190 HE2 0.01 -0.05 -0.12 -0.04 7.38 7.18 3h1sA1 PHE 190 HZ 0.01 0.01 -0.10 -0.04 7.32 7.19 3h1sA1 ALA 191 H 0.11 0.46 -0.49 -0.55 8.40 7.93 3h1sA1 ALA 191 HA 0.10 -0.08 0.17 -0.75 4.34 3.77 3h1sA1 ALA 191 HB3 0.05 0.01 0.12 -0.04 1.41 1.55