============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. TYR 21 0.840 27.594 43.590 11.991 -99.200 -91.000 TYR 23 0.840 22.093 41.315 2.976 -99.200 -91.000 TRP 32 1.040 7.258 37.698 -8.137 -99.200 -91.000 TRP6 32 1.020 5.321 36.698 -7.227 -99.200 -91.000 HIS 46 0.900 40.588 41.474 11.216 -99.200 -91.000 TRP 66 1.040 28.838 48.907 5.528 -99.200 -91.000 TRP6 66 1.020 28.106 47.181 6.965 -99.200 -91.000 HIS 72 0.900 38.067 48.010 9.173 -99.200 -91.000 PHE 78 1.000 26.455 32.383 -1.672 -99.200 -91.000 HIS 82 0.900 15.349 29.616 -1.833 -99.200 -91.000 TRP 83 1.040 16.256 26.950 -7.440 -99.200 -91.000 TRP6 83 1.020 15.365 27.959 -9.368 -99.200 -91.000 HIS 84 0.900 13.438 30.527 -5.842 -99.200 -91.000 TYR 93 0.840 31.529 41.359 -6.590 -99.200 -91.000 TYR 102 0.840 32.201 25.828 2.184 -99.200 -91.000 HIS 121 0.900 33.968 23.829 -1.531 -99.200 -91.000 PHE 123 1.000 24.552 21.050 2.810 -99.200 -91.000 TYR 139 0.840 22.047 21.225 11.165 -99.200 -91.000 TYR 140 0.840 17.199 19.275 1.924 -99.200 -91.000 HIS 145 0.900 10.668 30.191 -1.202 -99.200 -91.000 TRP 153 1.040 22.322 26.122 15.609 -99.200 -91.000 TRP6 153 1.020 20.876 27.669 16.648 -99.200 -91.000 PHE 161 1.000 19.259 33.599 6.211 -99.200 -91.000 TRP 185 1.040 7.262 25.448 3.991 -99.200 -91.000 TRP6 185 1.020 6.383 27.021 2.457 -99.200 -91.000 PHE 196 1.000 18.080 24.513 14.215 -99.200 -91.000 TYR 201 0.840 18.259 38.135 18.138 -99.200 -91.000 HIS 206 0.900 11.894 36.911 0.117 -99.200 -91.000 TYR 209 0.840 15.966 41.161 13.770 -99.200 -91.000 HIS 217 0.900 2.421 34.136 11.074 -99.200 -91.000 TYR 225 0.840 -1.463 27.337 -1.491 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a8tA1 ALA 1 HA 0.02 -0.08 0.19 -0.75 4.34 3.71 1a8tA1 ALA 1 HB3 0.02 -0.02 -0.01 -0.04 1.41 1.35 1a8tA1 GLN 2 H 0.04 0.16 0.03 -0.55 8.47 8.14 1a8tA1 GLN 2 HA 0.04 0.01 0.58 -0.75 4.36 4.23 1a8tA1 GLN 2 HB2 0.14 -0.08 -0.12 -0.04 2.15 2.05 1a8tA1 GLN 2 HB3 0.04 0.08 0.01 -0.04 2.02 2.11 1a8tA1 GLN 2 HG2 0.03 -0.04 0.27 -0.04 2.40 2.63 1a8tA1 GLN 2 HG3 0.09 0.17 -0.39 -0.04 2.39 2.22 1a8tA1 GLN 2 HE21 0.11 -0.01 0.04 -0.04 6.97 7.07 1a8tA1 GLN 2 HE22 0.13 0.04 0.01 -0.04 7.69 7.82 1a8tA1 LYS 3 H 0.03 0.16 0.11 -0.55 8.42 8.17 1a8tA1 LYS 3 HA 0.03 -0.02 0.34 -0.75 4.32 3.92 1a8tA1 LYS 3 HB2 0.05 0.04 0.07 -0.04 1.87 1.99 1a8tA1 LYS 3 HB3 0.04 0.04 0.16 -0.04 1.79 1.99 1a8tA1 SER 4 H 0.03 0.14 0.12 -0.55 8.46 8.20 1a8tA1 SER 4 HA 0.03 0.30 1.10 -0.75 4.49 5.17 1a8tA1 SER 4 HB2 0.02 0.07 0.09 -0.04 3.95 4.09 1a8tA1 SER 4 HB3 0.01 -0.06 0.18 -0.04 3.93 4.02 1a8tA1 VAL 5 H -0.01 0.40 0.15 -0.55 8.24 8.23 1a8tA1 VAL 5 HA -0.02 0.17 0.96 -0.75 4.13 4.49 1a8tA1 VAL 5 HB -0.11 -0.07 -0.03 -0.04 2.12 1.87 1a8tA1 VAL 5 HG13 0.02 0.03 -0.05 -0.04 0.97 0.93 1a8tA1 VAL 5 HG23 0.09 0.02 -0.17 -0.04 0.95 0.85 1a8tA1 LYS 6 H -0.06 0.21 0.17 -0.55 8.42 8.19 1a8tA1 LYS 6 HA -0.14 0.14 1.00 -0.75 4.32 4.57 1a8tA1 LYS 6 HB2 -0.05 0.01 0.18 -0.04 1.87 1.96 1a8tA1 LYS 6 HB3 -0.07 0.10 -0.06 -0.04 1.79 1.72 1a8tA1 LYS 6 HG2 -0.04 0.03 -0.01 -0.04 1.46 1.40 1a8tA1 LYS 6 HG3 -0.05 -0.02 -0.16 -0.04 1.46 1.19 1a8tA1 LYS 6 HD2 -0.03 -0.03 0.08 -0.04 1.69 1.67 1a8tA1 LYS 6 HD3 -0.02 0.01 0.05 -0.04 1.68 1.67 1a8tA1 LYS 6 HE2 -0.02 -0.01 -0.06 -0.04 2.99 2.87 1a8tA1 LYS 6 HE3 -0.01 0.04 0.02 -0.04 2.99 3.00 1a8tA1 ILE 7 H -0.27 0.44 0.25 -0.55 8.25 8.13 1a8tA1 ILE 7 HA -0.29 0.10 0.53 -0.75 4.18 3.76 1a8tA1 ILE 7 HB -0.35 -0.01 0.01 -0.04 1.89 1.50 1a8tA1 ILE 7 HG12 -1.48 0.01 -0.05 -0.04 1.49 -0.07 1a8tA1 ILE 7 HG13 -1.21 -0.02 -0.16 -0.04 1.21 -0.22 1a8tA1 ILE 7 HG23 -0.16 -0.02 -0.25 -0.04 0.93 0.46 1a8tA1 ILE 7 HD13 -1.18 -0.01 -0.15 -0.04 0.88 -0.50 1a8tA1 SER 8 H -0.13 0.13 -0.07 -0.55 8.46 7.84 1a8tA1 SER 8 HA -0.05 0.18 0.59 -0.75 4.49 4.46 1a8tA1 SER 8 HB2 -0.07 0.07 -0.05 -0.04 3.95 3.86 1a8tA1 SER 8 HB3 -0.07 -0.06 0.03 -0.04 3.93 3.80 1a8tA1 ASP 9 H -0.04 -0.12 0.17 -0.55 8.40 7.86 1a8tA1 ASP 9 HA -0.03 0.28 0.79 -0.75 4.63 4.91 1a8tA1 ASP 9 HB2 -0.01 -0.04 0.05 -0.04 2.71 2.66 1a8tA1 ASP 9 HB3 -0.01 0.06 0.04 -0.04 2.70 2.75 1a8tA1 ASP 10 H -0.02 -0.01 0.16 -0.55 8.40 7.98 1a8tA1 ASP 10 HA -0.01 0.23 0.71 -0.75 4.63 4.80 1a8tA1 ASP 10 HB2 0.00 0.12 0.26 -0.04 2.71 3.06 1a8tA1 ASP 10 HB3 -0.00 0.01 0.08 -0.04 2.70 2.75 1a8tA1 ILE 11 H -0.05 0.22 -0.67 -0.55 8.25 7.19 1a8tA1 ILE 11 HA -0.01 0.24 0.77 -0.75 4.18 4.42 1a8tA1 ILE 11 HB -0.13 -0.16 0.04 -0.04 1.89 1.60 1a8tA1 ILE 11 HG12 -0.03 0.39 -0.20 -0.04 1.49 1.61 1a8tA1 ILE 11 HG13 -0.05 -0.25 -0.40 -0.04 1.21 0.46 1a8tA1 ILE 11 HG23 -0.11 0.02 -0.06 -0.04 0.93 0.74 1a8tA1 ILE 11 HD13 -0.08 0.01 -0.04 -0.04 0.88 0.73 1a8tA1 SER 12 H -0.00 0.55 0.28 -0.55 8.46 8.75 1a8tA1 SER 12 HA -0.13 0.17 1.26 -0.75 4.49 5.03 1a8tA1 SER 12 HB2 -0.02 -0.06 0.05 -0.04 3.95 3.88 1a8tA1 SER 12 HB3 -0.00 -0.08 -0.01 -0.04 3.93 3.80 1a8tA1 ILE 13 H -0.20 0.79 0.42 -0.55 8.25 8.71 1a8tA1 ILE 13 HA 0.01 0.18 0.80 -0.75 4.18 4.42 1a8tA1 ILE 13 HB -0.27 -0.02 0.02 -0.04 1.89 1.58 1a8tA1 ILE 13 HG12 -0.72 -0.08 -0.23 -0.04 1.49 0.42 1a8tA1 ILE 13 HG13 -1.81 0.01 -0.15 -0.04 1.21 -0.78 1a8tA1 ILE 13 HG23 0.13 -0.02 -0.15 -0.04 0.93 0.85 1a8tA1 ILE 13 HD13 -0.20 0.03 -0.28 -0.04 0.88 0.39 1a8tA1 THR 14 H 0.10 0.39 0.26 -0.55 8.28 8.48 1a8tA1 THR 14 HA 0.07 0.36 0.72 -0.75 4.39 4.79 1a8tA1 THR 14 HB 0.10 0.03 0.11 -0.04 4.32 4.52 1a8tA1 THR 14 HG23 0.21 -0.04 -0.16 -0.04 1.22 1.19 1a8tA1 GLN 15 H 0.07 0.27 0.11 -0.55 8.47 8.37 1a8tA1 GLN 15 HA -0.19 0.01 0.91 -0.75 4.36 4.33 1a8tA1 GLN 15 HB2 0.13 -0.04 0.08 -0.04 2.15 2.28 1a8tA1 GLN 15 HB3 -0.07 -0.01 0.18 -0.04 2.02 2.07 1a8tA1 GLN 15 HG2 -0.46 -0.03 -0.19 -0.04 2.40 1.67 1a8tA1 GLN 15 HG3 -1.60 -0.02 -0.02 -0.04 2.39 0.71 1a8tA1 GLN 15 HE21 0.05 0.01 -0.03 -0.04 6.97 6.96 1a8tA1 GLN 15 HE22 0.03 -0.06 -0.01 -0.04 7.69 7.60 1a8tA1 LEU 16 H -0.32 0.32 0.47 -0.55 8.37 8.29 1a8tA1 LEU 16 HA -0.34 0.18 0.73 -0.75 4.35 4.17 1a8tA1 LEU 16 HB2 -0.55 -0.01 0.00 -0.04 1.64 1.04 1a8tA1 LEU 16 HB3 -1.07 0.00 0.12 -0.04 1.64 0.65 1a8tA1 LEU 16 HG -0.41 0.03 0.04 -0.04 1.64 1.26 1a8tA1 LEU 16 HD13 -0.86 -0.02 -0.05 -0.04 0.93 -0.04 1a8tA1 LEU 16 HD23 -0.54 -0.03 -0.29 -0.04 0.89 -0.01 1a8tA1 SER 17 H -0.41 0.34 0.12 -0.55 8.46 7.96 1a8tA1 SER 17 HA -0.18 0.20 0.44 -0.75 4.49 4.20 1a8tA1 SER 17 HB2 -0.13 -0.20 0.28 -0.04 3.95 3.85 1a8tA1 SER 17 HB3 -0.16 0.28 0.13 -0.04 3.93 4.14 1a8tA1 ASP 18 H -0.12 0.20 0.18 -0.55 8.40 8.11 1a8tA1 ASP 18 HA -0.11 0.11 0.50 -0.75 4.63 4.38 1a8tA1 ASP 18 HB2 -0.06 0.05 0.04 -0.04 2.71 2.71 1a8tA1 ASP 18 HB3 -0.06 0.03 0.15 -0.04 2.70 2.77 1a8tA1 LYS 19 H -0.12 0.02 -0.10 -0.55 8.42 7.66 1a8tA1 LYS 19 HA -0.01 0.31 1.04 -0.75 4.32 4.90 1a8tA1 LYS 19 HB2 -0.08 -0.08 0.05 -0.04 1.87 1.72 1a8tA1 LYS 19 HB3 -0.06 0.00 0.20 -0.04 1.79 1.90 1a8tA1 LYS 19 HG2 -0.05 0.34 0.19 -0.04 1.46 1.89 1a8tA1 LYS 19 HG3 -0.06 -0.11 -0.27 -0.04 1.46 0.97 1a8tA1 LYS 19 HD2 -0.07 -0.07 0.01 -0.04 1.69 1.52 1a8tA1 LYS 19 HD3 -0.06 0.01 0.09 -0.04 1.68 1.67 1a8tA1 LYS 19 HE2 -0.06 -0.00 -0.00 -0.04 2.99 2.89 1a8tA1 LYS 19 HE3 -0.06 -0.01 0.02 -0.04 2.99 2.91 1a8tA1 VAL 20 H -0.25 0.22 -0.36 -0.55 8.24 7.30 1a8tA1 VAL 20 HA 0.00 0.31 0.95 -0.75 4.13 4.64 1a8tA1 VAL 20 HB -0.20 -0.08 0.03 -0.04 2.12 1.83 1a8tA1 VAL 20 HG13 -0.13 0.01 -0.12 -0.04 0.97 0.68 1a8tA1 VAL 20 HG23 -0.13 -0.01 -0.27 -0.04 0.95 0.50 1a8tA1 TYR 21 H 0.24 0.67 0.38 -0.55 8.29 9.04 1a8tA1 TYR 21 HA -0.05 0.03 1.13 -0.75 4.56 4.92 1a8tA1 TYR 21 HB2 0.11 -0.03 0.01 -0.04 3.06 3.12 1a8tA1 TYR 21 HB3 0.10 -0.04 -0.06 -0.04 2.98 2.94 1a8tA1 TYR 21 HD2 0.08 -0.04 -0.14 -0.04 7.15 7.02 1a8tA1 TYR 21 HE2 0.03 0.03 -0.12 -0.04 6.85 6.75 1a8tA1 THR 22 H 0.07 0.79 0.44 -0.55 8.28 9.03 1a8tA1 THR 22 HA -0.02 0.23 1.19 -0.75 4.39 5.04 1a8tA1 THR 22 HB -0.02 -0.03 0.17 -0.04 4.32 4.40 1a8tA1 THR 22 HG23 -0.06 0.03 -0.03 -0.04 1.22 1.11 1a8tA1 TYR 23 H -0.15 0.43 0.29 -0.55 8.29 8.31 1a8tA1 TYR 23 HA -0.04 0.29 1.20 -0.75 4.56 5.25 1a8tA1 TYR 23 HB2 -0.11 0.10 0.03 -0.04 3.06 3.05 1a8tA1 TYR 23 HB3 -0.09 -0.15 -0.15 -0.04 2.98 2.55 1a8tA1 TYR 23 HD2 -0.05 -0.06 -0.36 -0.04 7.15 6.64 1a8tA1 TYR 23 HE2 -0.04 0.01 -0.24 -0.04 6.85 6.54 1a8tA1 VAL 24 H 0.07 0.40 0.31 -0.55 8.24 8.47 1a8tA1 VAL 24 HA -0.16 0.55 1.04 -0.75 4.13 4.81 1a8tA1 VAL 24 HB -0.02 -0.01 -0.08 -0.04 2.12 1.98 1a8tA1 VAL 24 HG13 -0.00 0.01 -0.18 -0.04 0.97 0.76 1a8tA1 VAL 24 HG23 0.01 -0.03 -0.08 -0.04 0.95 0.81 1a8tA1 SER 25 H 0.03 0.49 0.18 -0.55 8.46 8.61 1a8tA1 SER 25 HA 0.08 0.16 1.03 -0.75 4.49 5.00 1a8tA1 SER 25 HB2 0.07 -0.01 -0.02 -0.04 3.95 3.94 1a8tA1 SER 25 HB3 0.20 0.01 -0.01 -0.04 3.93 4.08 1a8tA1 LEU 26 H 0.02 0.29 0.13 -0.55 8.37 8.26 1a8tA1 LEU 26 HA 0.03 0.25 0.73 -0.75 4.35 4.61 1a8tA1 LEU 26 HB2 0.02 -0.05 0.04 -0.04 1.64 1.60 1a8tA1 LEU 26 HB3 0.02 0.03 -0.08 -0.04 1.64 1.57 1a8tA1 LEU 26 HG 0.01 -0.02 0.00 -0.04 1.64 1.59 1a8tA1 LEU 26 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.88 1a8tA1 LEU 26 HD23 0.02 -0.01 -0.13 -0.04 0.89 0.72 1a8tA1 ALA 27 H 0.04 0.58 0.38 -0.55 8.40 8.85 1a8tA1 ALA 27 HA 0.02 0.10 0.44 -0.75 4.34 4.15 1a8tA1 ALA 27 HB3 0.03 -0.00 -0.03 -0.04 1.41 1.37 1a8tA1 GLU 28 H 0.03 0.15 0.07 -0.55 8.60 8.31 1a8tA1 GLU 28 HA 0.06 0.31 1.07 -0.75 4.29 4.98 1a8tA1 GLU 28 HB2 0.04 -0.02 0.01 -0.04 2.09 2.08 1a8tA1 GLU 28 HB3 0.04 -0.02 0.11 -0.04 1.99 2.08 1a8tA1 GLU 28 HG2 0.07 0.01 -0.18 -0.04 2.34 2.20 1a8tA1 GLU 28 HG3 0.05 -0.01 -0.27 -0.04 2.34 2.06 1a8tA1 ILE 29 H 0.09 0.34 0.15 -0.55 8.25 8.27 1a8tA1 ILE 29 HA 0.08 0.09 0.67 -0.75 4.18 4.26 1a8tA1 ILE 29 HB 0.09 0.04 0.16 -0.04 1.89 2.14 1a8tA1 ILE 29 HG12 0.04 -0.02 -0.02 -0.04 1.49 1.45 1a8tA1 ILE 29 HG13 0.05 -0.01 -0.09 -0.04 1.21 1.12 1a8tA1 ILE 29 HG23 0.11 0.00 -0.15 -0.04 0.93 0.85 1a8tA1 ILE 29 HD13 0.01 0.00 -0.05 -0.04 0.88 0.81 1a8tA1 GLU 30 H 0.09 0.20 0.12 -0.55 8.60 8.46 1a8tA1 GLU 30 HA 0.08 -0.08 0.39 -0.75 4.29 3.93 1a8tA1 GLU 30 HB2 0.06 0.04 0.15 -0.04 2.09 2.29 1a8tA1 GLU 30 HB3 0.07 0.02 0.13 -0.04 1.99 2.17 1a8tA1 GLU 30 HG2 0.02 0.04 -0.17 -0.04 2.34 2.19 1a8tA1 GLU 30 HG3 0.03 -0.08 0.05 -0.04 2.34 2.29 1a8tA1 GLY 31 H 0.02 0.06 0.20 -0.55 8.43 8.16 1a8tA1 GLY 31 HA2 -0.17 0.00 0.38 -0.51 4.01 3.72 1a8tA1 GLY 31 HA3 -0.23 0.23 0.94 -0.51 4.01 4.44 1a8tA1 TRP 32 H 0.22 0.33 0.05 -0.55 7.97 8.03 1a8tA1 TRP 32 HA -0.00 0.22 0.92 -0.75 4.62 5.01 1a8tA1 TRP 32 HB2 -0.01 0.11 -0.07 -0.04 3.23 3.22 1a8tA1 TRP 32 HB3 -0.01 -0.03 0.00 -0.04 3.23 3.15 1a8tA1 TRP 32 HD1 -0.02 0.12 -0.30 -0.04 7.22 6.97 1a8tA1 TRP 32 HE1 -0.05 -0.01 -0.09 -0.04 10.20 10.01 1a8tA1 TRP 32 HE3 -0.02 0.00 -0.02 -0.04 7.59 7.52 1a8tA1 TRP 32 HZ2 -0.03 -0.05 -0.04 -0.04 7.44 7.27 1a8tA1 TRP 32 HZ3 -0.01 0.02 -0.08 -0.04 7.13 7.01 1a8tA1 TRP 32 HH2 -0.01 0.03 -0.08 -0.04 7.19 7.09 1a8tA1 GLY 33 H 0.12 -0.04 0.10 -0.55 8.43 8.06 1a8tA1 GLY 33 HA2 0.07 -0.01 0.28 -0.51 4.01 3.84 1a8tA1 GLY 33 HA3 0.08 0.16 0.60 -0.51 4.01 4.35 1a8tA1 MET 34 H 0.06 0.15 0.15 -0.55 8.47 8.29 1a8tA1 MET 34 HA 0.06 0.18 1.12 -0.75 4.52 5.13 1a8tA1 MET 34 HB2 0.04 -0.03 0.11 -0.04 2.15 2.22 1a8tA1 MET 34 HB3 0.04 0.02 -0.00 -0.04 2.03 2.04 1a8tA1 MET 34 HG2 0.03 0.04 -0.14 -0.04 2.63 2.52 1a8tA1 MET 34 HG3 0.04 -0.03 -0.22 -0.04 2.56 2.31 1a8tA1 MET 34 HE3 0.02 0.00 -0.09 -0.04 2.10 1.99 1a8tA1 VAL 35 H 0.06 0.32 0.38 -0.55 8.24 8.45 1a8tA1 VAL 35 HA 0.04 0.22 0.82 -0.75 4.13 4.45 1a8tA1 VAL 35 HB 0.05 -0.08 0.14 -0.04 2.12 2.19 1a8tA1 VAL 35 HG13 0.09 -0.02 -0.29 -0.04 0.97 0.71 1a8tA1 VAL 35 HG23 0.02 0.03 -0.10 -0.04 0.95 0.86 1a8tA1 PRO 36 HA 0.03 0.07 0.54 -0.51 4.44 4.57 1a8tA1 PRO 36 HB2 0.02 0.03 -0.04 -0.04 2.28 2.25 1a8tA1 PRO 36 HB3 0.02 0.04 -0.02 -0.04 2.02 2.02 1a8tA1 PRO 36 HG2 0.04 -0.06 0.12 -0.04 2.03 2.09 1a8tA1 PRO 36 HG3 0.03 0.08 0.08 -0.04 2.03 2.18 1a8tA1 PRO 36 HD2 0.07 0.07 0.23 -0.04 3.68 4.01 1a8tA1 PRO 36 HD3 0.04 0.25 0.33 -0.04 3.65 4.22 1a8tA1 SER 37 H -0.00 0.31 0.10 -0.55 8.46 8.32 1a8tA1 SER 37 HA -0.23 0.23 0.94 -0.75 4.49 4.67 1a8tA1 SER 37 HB2 -0.01 -0.08 0.16 -0.04 3.95 3.98 1a8tA1 SER 37 HB3 -0.10 0.12 0.12 -0.04 3.93 4.03 1a8tA1 ASN 38 H -0.26 0.38 0.16 -0.55 8.53 8.27 1a8tA1 ASN 38 HA -0.37 0.33 1.22 -0.75 4.76 5.18 1a8tA1 ASN 38 HB2 -0.02 -0.00 -0.13 -0.04 2.88 2.68 1a8tA1 ASN 38 HB3 -0.05 0.00 0.08 -0.04 2.79 2.79 1a8tA1 ASN 38 HD21 0.02 0.18 -0.26 -0.04 7.03 6.93 1a8tA1 ASN 38 HD22 0.01 -0.08 -0.56 -0.04 7.74 7.07 1a8tA1 GLY 39 H -0.59 0.45 0.37 -0.55 8.43 8.12 1a8tA1 GLY 39 HA2 -0.36 0.09 0.57 -0.51 4.01 3.81 1a8tA1 GLY 39 HA3 -0.48 0.14 0.46 -0.51 4.01 3.62 1a8tA1 MET 40 H -0.38 0.51 0.40 -0.55 8.47 8.45 1a8tA1 MET 40 HA -0.16 0.21 1.17 -0.75 4.52 4.98 1a8tA1 MET 40 HB2 -0.36 -0.10 0.12 -0.04 2.15 1.77 1a8tA1 MET 40 HB3 -0.19 0.07 -0.05 -0.04 2.03 1.82 1a8tA1 MET 40 HG2 -0.87 -0.01 -0.19 -0.04 2.63 1.51 1a8tA1 MET 40 HG3 -0.77 -0.05 -0.05 -0.04 2.56 1.65 1a8tA1 MET 40 HE3 -0.13 0.01 -0.12 -0.04 2.10 1.82 1a8tA1 ILE 41 H 0.08 0.95 0.38 -0.55 8.25 9.11 1a8tA1 ILE 41 HA 0.06 0.19 0.90 -0.75 4.18 4.58 1a8tA1 ILE 41 HB 0.15 -0.09 0.07 -0.04 1.89 1.97 1a8tA1 ILE 41 HG12 0.04 0.04 -0.11 -0.04 1.49 1.41 1a8tA1 ILE 41 HG13 0.20 -0.04 -0.42 -0.04 1.21 0.91 1a8tA1 ILE 41 HG23 0.04 0.01 -0.02 -0.04 0.93 0.92 1a8tA1 ILE 41 HD13 0.13 -0.02 -0.17 -0.04 0.88 0.77 1a8tA1 VAL 42 H 0.02 0.76 0.21 -0.55 8.24 8.68 1a8tA1 VAL 42 HA 0.03 0.21 0.97 -0.75 4.13 4.59 1a8tA1 VAL 42 HB -0.04 -0.06 0.03 -0.04 2.12 2.01 1a8tA1 VAL 42 HG13 -0.06 0.02 -0.17 -0.04 0.97 0.73 1a8tA1 VAL 42 HG23 -0.07 0.02 -0.01 -0.04 0.95 0.84 1a8tA1 ILE 43 H 0.04 0.29 0.04 -0.55 8.25 8.06 1a8tA1 ILE 43 HA -0.02 0.27 0.90 -0.75 4.18 4.58 1a8tA1 ILE 43 HB 0.07 -0.07 0.03 -0.04 1.89 1.89 1a8tA1 ILE 43 HG12 -0.06 0.04 -0.20 -0.04 1.49 1.23 1a8tA1 ILE 43 HG13 -0.04 -0.03 -0.20 -0.04 1.21 0.90 1a8tA1 ILE 43 HG23 -0.02 -0.01 -0.10 -0.04 0.93 0.75 1a8tA1 ILE 43 HD13 -0.15 -0.01 -0.14 -0.04 0.88 0.55 1a8tA1 ASN 44 H -0.03 0.75 0.35 -0.55 8.53 9.05 1a8tA1 ASN 44 HA -0.06 0.17 1.00 -0.75 4.76 5.11 1a8tA1 ASN 44 HB2 -0.05 -0.02 0.05 -0.04 2.88 2.80 1a8tA1 ASN 44 HB3 -0.05 0.12 0.17 -0.04 2.79 2.99 1a8tA1 ASN 44 HD21 -0.04 0.06 -0.06 -0.04 7.03 6.95 1a8tA1 ASN 44 HD22 -0.04 0.60 0.16 -0.04 7.74 8.41 1a8tA1 ASN 45 H -0.12 0.17 0.11 -0.55 8.53 8.14 1a8tA1 ASN 45 HA -0.25 0.05 0.37 -0.75 4.76 4.18 1a8tA1 ASN 45 HB2 -0.06 -0.03 -0.35 -0.04 2.88 2.41 1a8tA1 ASN 45 HB3 -0.03 0.09 -0.03 -0.04 2.79 2.79 1a8tA1 ASN 45 HD21 -0.02 -0.01 0.05 -0.04 7.03 7.00 1a8tA1 ASN 45 HD22 -0.07 -0.02 0.08 -0.04 7.74 7.69 1a8tA1 HIS 46 H -0.19 0.10 -0.20 -0.55 8.41 7.58 1a8tA1 HIS 46 HA -0.02 0.19 0.42 -0.75 4.63 4.46 1a8tA1 HIS 46 HB2 -0.01 0.14 0.25 -0.04 3.26 3.60 1a8tA1 HIS 46 HB3 -0.01 -0.05 0.19 -0.04 3.20 3.29 1a8tA1 HIS 46 HD2 -0.01 -0.00 -0.09 -0.04 6.97 6.83 1a8tA1 HIS 46 HE1 0.04 -0.02 0.01 -0.04 7.75 7.74 1a8tA1 GLN 47 H -0.01 0.72 -0.31 -0.55 8.47 8.33 1a8tA1 GLN 47 HA 0.03 0.19 0.97 -0.75 4.36 4.79 1a8tA1 GLN 47 HB2 0.01 0.12 0.02 -0.04 2.15 2.25 1a8tA1 GLN 47 HB3 0.00 -0.12 0.05 -0.04 2.02 1.92 1a8tA1 GLN 47 HG2 0.02 -0.03 0.06 -0.04 2.40 2.41 1a8tA1 GLN 47 HG3 0.03 0.05 -0.05 -0.04 2.39 2.39 1a8tA1 GLN 47 HE21 0.01 -0.04 0.00 -0.04 6.97 6.90 1a8tA1 GLN 47 HE22 0.02 0.00 -0.01 -0.04 7.69 7.66 1a8tA1 ALA 48 H 0.02 0.72 0.31 -0.55 8.40 8.90 1a8tA1 ALA 48 HA -0.00 0.25 1.05 -0.75 4.34 4.89 1a8tA1 ALA 48 HB3 0.00 -0.03 -0.32 -0.04 1.41 1.03 1a8tA1 ALA 49 H 0.00 0.78 0.32 -0.55 8.40 8.95 1a8tA1 ALA 49 HA 0.05 0.09 0.79 -0.75 4.34 4.52 1a8tA1 ALA 49 HB3 -0.02 -0.01 -0.00 -0.04 1.41 1.34 1a8tA1 LEU 50 H 0.11 0.56 0.24 -0.55 8.37 8.73 1a8tA1 LEU 50 HA 0.05 0.25 0.99 -0.75 4.35 4.89 1a8tA1 LEU 50 HB2 0.12 0.00 -0.07 -0.04 1.64 1.64 1a8tA1 LEU 50 HB3 0.26 -0.08 -0.00 -0.04 1.64 1.77 1a8tA1 LEU 50 HG 0.15 0.16 -0.13 -0.04 1.64 1.78 1a8tA1 LEU 50 HD13 0.05 -0.00 0.04 -0.04 0.93 0.97 1a8tA1 LEU 50 HD23 0.07 -0.04 -0.16 -0.04 0.89 0.72 1a8tA1 LEU 51 H -0.03 0.57 0.18 -0.55 8.37 8.54 1a8tA1 LEU 51 HA -0.15 0.20 0.81 -0.75 4.35 4.46 1a8tA1 LEU 51 HB2 -0.45 -0.21 0.36 -0.04 1.64 1.30 1a8tA1 LEU 51 HB3 -0.24 0.03 0.09 -0.04 1.64 1.47 1a8tA1 LEU 51 HG -0.16 0.07 -0.11 -0.04 1.64 1.39 1a8tA1 LEU 51 HD13 -0.17 -0.00 -0.10 -0.04 0.93 0.61 1a8tA1 LEU 51 HD23 -0.07 -0.02 -0.38 -0.04 0.89 0.37 1a8tA1 ASP 52 H -0.17 0.23 0.09 -0.55 8.40 8.01 1a8tA1 ASP 52 HA 0.22 -0.05 0.45 -0.75 4.63 4.49 1a8tA1 ASP 52 HB2 0.09 0.17 0.23 -0.04 2.71 3.17 1a8tA1 ASP 52 HB3 0.12 0.21 0.29 -0.04 2.70 3.27 1a8tA1 THR 53 H 0.36 0.47 0.22 -0.55 8.28 8.78 1a8tA1 THR 53 HA 0.21 0.15 0.55 -0.75 4.39 4.55 1a8tA1 THR 53 HB 0.04 -0.04 0.01 -0.04 4.32 4.28 1a8tA1 THR 53 HG23 0.01 0.04 -0.18 -0.04 1.22 1.06 1a8tA1 PRO 54 HA 0.09 0.17 0.31 -0.51 4.44 4.50 1a8tA1 PRO 54 HB2 0.01 -0.14 -0.14 -0.04 2.28 1.97 1a8tA1 PRO 54 HB3 0.06 0.04 0.02 -0.04 2.02 2.10 1a8tA1 PRO 54 HG2 -0.05 -0.04 -0.36 -0.04 2.03 1.54 1a8tA1 PRO 54 HG3 0.12 0.11 -0.07 -0.04 2.03 2.15 1a8tA1 PRO 54 HD2 -0.00 0.02 0.05 -0.04 3.68 3.71 1a8tA1 PRO 54 HD3 0.06 0.22 0.14 -0.04 3.65 4.03 1a8tA1 ILE 55 H 0.04 0.10 0.05 -0.55 8.25 7.89 1a8tA1 ILE 55 HA 0.04 0.18 0.30 -0.75 4.18 3.95 1a8tA1 ILE 55 HB 0.03 -0.06 0.04 -0.04 1.89 1.86 1a8tA1 ILE 55 HG12 0.04 0.07 -0.06 -0.04 1.49 1.50 1a8tA1 ILE 55 HG13 0.04 -0.04 -0.19 -0.04 1.21 0.98 1a8tA1 ILE 55 HG23 0.04 -0.02 -0.17 -0.04 0.93 0.73 1a8tA1 ILE 55 HD13 0.04 0.07 -0.28 -0.04 0.88 0.66 1a8tA1 ASN 56 H 0.01 0.02 -0.36 -0.55 8.53 7.65 1a8tA1 ASN 56 HA 0.02 0.40 0.73 -0.75 4.76 5.16 1a8tA1 ASN 56 HB2 0.01 -0.20 0.20 -0.04 2.88 2.85 1a8tA1 ASN 56 HB3 0.02 0.17 -0.02 -0.04 2.79 2.91 1a8tA1 ASN 56 HD21 0.01 0.03 -0.07 -0.04 7.03 6.96 1a8tA1 ASN 56 HD22 0.02 0.12 -0.18 -0.04 7.74 7.66 1a8tA1 ASP 57 H -0.00 0.19 0.17 -0.55 8.40 8.21 1a8tA1 ASP 57 HA -0.06 0.22 0.69 -0.75 4.63 4.72 1a8tA1 ASP 57 HB2 0.03 0.08 0.12 -0.04 2.71 2.89 1a8tA1 ASP 57 HB3 0.08 0.03 0.10 -0.04 2.70 2.87 1a8tA1 ALA 58 H -0.04 0.10 0.06 -0.55 8.40 7.97 1a8tA1 ALA 58 HA -0.10 0.15 0.20 -0.75 4.34 3.83 1a8tA1 ALA 58 HB3 -0.04 0.03 -0.03 -0.04 1.41 1.33 1a8tA1 GLN 59 H -0.07 0.06 -0.41 -0.55 8.47 7.50 1a8tA1 GLN 59 HA -0.09 0.19 0.67 -0.75 4.36 4.38 1a8tA1 GLN 59 HB2 -0.04 0.04 -0.11 -0.04 2.15 1.99 1a8tA1 GLN 59 HB3 -0.06 0.06 0.05 -0.04 2.02 2.04 1a8tA1 GLN 59 HG2 -0.03 0.06 -0.08 -0.04 2.40 2.31 1a8tA1 GLN 59 HG3 -0.03 -0.14 -0.08 -0.04 2.39 2.10 1a8tA1 GLN 59 HE21 0.01 0.35 0.06 -0.04 6.97 7.35 1a8tA1 GLN 59 HE22 -0.01 -0.06 0.03 -0.04 7.69 7.61 1a8tA1 THR 60 H -0.14 0.10 -0.37 -0.55 8.28 7.32 1a8tA1 THR 60 HA -0.12 0.10 0.43 -0.75 4.39 4.05 1a8tA1 THR 60 HB -0.30 0.12 0.28 -0.04 4.32 4.38 1a8tA1 THR 60 HG23 -0.06 0.02 -0.06 -0.04 1.22 1.08 1a8tA1 GLU 61 H -0.41 0.91 -0.04 -0.55 8.60 8.51 1a8tA1 GLU 61 HA -0.57 0.07 0.32 -0.75 4.29 3.35 1a8tA1 GLU 61 HB2 -1.03 -0.02 -0.01 -0.04 2.09 0.98 1a8tA1 GLU 61 HB3 -0.37 -0.02 -0.07 -0.04 1.99 1.49 1a8tA1 GLU 61 HG2 -0.11 0.07 -0.08 -0.04 2.34 2.18 1a8tA1 GLU 61 HG3 -0.08 -0.01 0.12 -0.04 2.34 2.33 1a8tA1 MET 62 H -0.16 0.14 -1.12 -0.55 8.47 6.78 1a8tA1 MET 62 HA -0.06 0.24 0.87 -0.75 4.52 4.82 1a8tA1 MET 62 HB2 -0.09 0.05 0.19 -0.04 2.15 2.25 1a8tA1 MET 62 HB3 -0.11 0.04 0.02 -0.04 2.03 1.94 1a8tA1 MET 62 HG2 -0.07 -0.03 -0.16 -0.04 2.63 2.33 1a8tA1 MET 62 HG3 -0.04 0.06 0.06 -0.04 2.56 2.60 1a8tA1 MET 62 HE3 -0.03 0.02 -0.02 -0.04 2.10 2.02 1a8tA1 LEU 63 H -0.13 0.41 0.02 -0.55 8.37 8.12 1a8tA1 LEU 63 HA -0.06 0.03 0.44 -0.75 4.35 4.00 1a8tA1 LEU 63 HB2 -0.28 0.00 0.11 -0.04 1.64 1.43 1a8tA1 LEU 63 HB3 -0.19 0.15 0.21 -0.04 1.64 1.77 1a8tA1 LEU 63 HG -0.23 0.00 -0.19 -0.04 1.64 1.19 1a8tA1 LEU 63 HD13 -0.63 -0.02 -0.12 -0.04 0.93 0.12 1a8tA1 LEU 63 HD23 -0.66 0.01 -0.07 -0.04 0.89 0.13 1a8tA1 VAL 64 H -0.08 0.44 -0.05 -0.55 8.24 7.99 1a8tA1 VAL 64 HA 0.02 0.12 0.28 -0.75 4.13 3.80 1a8tA1 VAL 64 HB 0.02 -0.02 -0.02 -0.04 2.12 2.06 1a8tA1 VAL 64 HG13 0.09 0.01 -0.10 -0.04 0.97 0.93 1a8tA1 VAL 64 HG23 0.06 0.02 -0.04 -0.04 0.95 0.95 1a8tA1 ASN 65 H 0.02 0.12 -0.71 -0.55 8.53 7.42 1a8tA1 ASN 65 HA 0.03 0.21 0.64 -0.75 4.76 4.89 1a8tA1 ASN 65 HB2 0.04 0.10 0.02 -0.04 2.88 3.00 1a8tA1 ASN 65 HB3 0.04 -0.01 0.04 -0.04 2.79 2.81 1a8tA1 ASN 65 HD21 0.06 -0.05 -0.00 -0.04 7.03 6.99 1a8tA1 ASN 65 HD22 0.02 0.03 0.05 -0.04 7.74 7.79 1a8tA1 TRP 66 H 0.20 0.34 -0.20 -0.55 7.97 7.77 1a8tA1 TRP 66 HA -0.05 0.07 0.41 -0.75 4.62 4.30 1a8tA1 TRP 66 HB2 -0.08 0.11 0.12 -0.04 3.23 3.34 1a8tA1 TRP 66 HB3 -0.11 0.09 0.07 -0.04 3.23 3.24 1a8tA1 TRP 66 HD1 -0.05 0.05 0.02 -0.04 7.22 7.20 1a8tA1 TRP 66 HE1 -0.06 0.04 -0.08 -0.04 10.20 10.07 1a8tA1 TRP 66 HE3 -0.17 0.10 -0.17 -0.04 7.59 7.31 1a8tA1 TRP 66 HZ2 -0.10 0.02 -0.13 -0.04 7.44 7.20 1a8tA1 TRP 66 HZ3 -0.30 -0.00 -0.15 -0.04 7.13 6.64 1a8tA1 TRP 66 HH2 -0.37 -0.01 -0.13 -0.04 7.19 6.64 1a8tA1 VAL 67 H 0.16 0.46 -0.36 -0.55 8.24 7.95 1a8tA1 VAL 67 HA -0.63 0.02 0.37 -0.75 4.13 3.14 1a8tA1 VAL 67 HB -0.14 -0.04 0.06 -0.04 2.12 1.95 1a8tA1 VAL 67 HG13 0.16 0.03 -0.05 -0.04 0.97 1.06 1a8tA1 VAL 67 HG23 0.00 0.02 -0.15 -0.04 0.95 0.78 1a8tA1 THR 68 H -0.13 0.19 -1.22 -0.55 8.28 6.57 1a8tA1 THR 68 HA -0.05 0.44 1.03 -0.75 4.39 5.05 1a8tA1 THR 68 HB -0.02 0.18 0.27 -0.04 4.32 4.71 1a8tA1 THR 68 HG23 -0.01 -0.00 -0.32 -0.04 1.22 0.85 1a8tA1 ASP 69 H -0.07 0.63 0.24 -0.55 8.40 8.65 1a8tA1 ASP 69 HA 0.01 0.03 0.38 -0.75 4.63 4.30 1a8tA1 ASP 69 HB2 -0.06 -0.03 0.21 -0.04 2.71 2.79 1a8tA1 ASP 69 HB3 -0.02 -0.01 0.05 -0.04 2.70 2.69 1a8tA1 SER 70 H -0.52 0.58 -0.01 -0.55 8.46 7.96 1a8tA1 SER 70 HA -0.26 0.25 0.90 -0.75 4.49 4.63 1a8tA1 SER 70 HB2 -0.94 -0.02 -0.16 -0.04 3.95 2.79 1a8tA1 SER 70 HB3 -0.31 -0.02 0.04 -0.04 3.93 3.60 1a8tA1 LEU 71 H -0.61 0.05 -0.24 -0.55 8.37 7.02 1a8tA1 LEU 71 HA -0.49 0.16 0.61 -0.75 4.35 3.88 1a8tA1 LEU 71 HB2 -0.45 0.06 -0.05 -0.04 1.64 1.16 1a8tA1 LEU 71 HB3 -0.32 -0.00 -0.06 -0.04 1.64 1.21 1a8tA1 LEU 71 HG -1.00 -0.07 -0.28 -0.04 1.64 0.24 1a8tA1 LEU 71 HD13 -0.91 -0.03 -0.12 -0.04 0.93 -0.17 1a8tA1 LEU 71 HD23 -0.47 0.01 -0.10 -0.04 0.89 0.29 1a8tA1 HIS 72 H -0.19 0.41 -0.26 -0.55 8.41 7.82 1a8tA1 HIS 72 HA -0.08 0.12 0.31 -0.75 4.63 4.23 1a8tA1 HIS 72 HB2 0.04 0.02 0.13 -0.04 3.26 3.41 1a8tA1 HIS 72 HB3 -0.08 -0.07 0.07 -0.04 3.20 3.08 1a8tA1 HIS 72 HD2 -0.01 -0.06 -0.12 -0.04 6.97 6.74 1a8tA1 HIS 72 HE1 -0.09 0.13 0.09 -0.04 7.75 7.83 1a8tA1 ALA 73 H -0.04 0.29 -0.10 -0.55 8.40 8.00 1a8tA1 ALA 73 HA 0.10 0.07 0.64 -0.75 4.34 4.40 1a8tA1 ALA 73 HB3 -0.03 -0.00 -0.36 -0.04 1.41 0.98 1a8tA1 LYS 74 H 0.04 0.88 0.25 -0.55 8.42 9.03 1a8tA1 LYS 74 HA 0.01 0.14 0.86 -0.75 4.32 4.57 1a8tA1 LYS 74 HB2 0.01 0.00 0.07 -0.04 1.87 1.91 1a8tA1 LYS 74 HB3 0.02 -0.04 0.07 -0.04 1.79 1.80 1a8tA1 LYS 74 HG2 0.01 0.04 0.01 -0.04 1.46 1.49 1a8tA1 LYS 74 HG3 0.00 -0.04 0.01 -0.04 1.46 1.39 1a8tA1 LYS 74 HD2 0.01 -0.05 -0.03 -0.04 1.69 1.58 1a8tA1 LYS 74 HD3 0.01 0.03 -0.15 -0.04 1.68 1.53 1a8tA1 LYS 74 HE2 -0.00 -0.05 -0.03 -0.04 2.99 2.87 1a8tA1 LYS 74 HE3 -0.00 0.11 -0.02 -0.04 2.99 3.03 1a8tA1 VAL 75 H 0.02 0.15 0.07 -0.55 8.24 7.93 1a8tA1 VAL 75 HA 0.04 0.19 0.60 -0.75 4.13 4.20 1a8tA1 VAL 75 HB 0.05 -0.02 0.15 -0.04 2.12 2.26 1a8tA1 VAL 75 HG13 0.08 -0.00 -0.19 -0.04 0.97 0.82 1a8tA1 VAL 75 HG23 0.04 -0.00 -0.07 -0.04 0.95 0.88 1a8tA1 THR 76 H 0.05 0.53 0.45 -0.55 8.28 8.76 1a8tA1 THR 76 HA 0.04 0.22 0.93 -0.75 4.39 4.83 1a8tA1 THR 76 HB 0.04 -0.01 0.08 -0.04 4.32 4.39 1a8tA1 THR 76 HG23 0.03 0.06 -0.08 -0.04 1.22 1.18 1a8tA1 THR 77 H 0.09 0.25 0.37 -0.55 8.28 8.44 1a8tA1 THR 77 HA 0.19 0.41 0.98 -0.75 4.39 5.22 1a8tA1 THR 77 HB 0.06 -0.11 0.11 -0.04 4.32 4.35 1a8tA1 THR 77 HG23 0.11 0.00 -0.18 -0.04 1.22 1.10 1a8tA1 PHE 78 H 0.32 0.49 0.36 -0.55 8.34 8.96 1a8tA1 PHE 78 HA 0.07 0.36 0.92 -0.75 4.62 5.22 1a8tA1 PHE 78 HB2 0.07 0.04 -0.05 -0.04 3.15 3.17 1a8tA1 PHE 78 HB3 0.08 -0.03 -0.22 -0.04 3.06 2.84 1a8tA1 PHE 78 HD2 0.08 -0.00 -0.21 -0.04 7.28 7.10 1a8tA1 PHE 78 HE2 0.07 -0.04 -0.08 -0.04 7.38 7.29 1a8tA1 PHE 78 HZ 0.07 -0.04 -0.19 -0.04 7.32 7.11 1a8tA1 ILE 79 H -0.66 0.44 0.34 -0.55 8.25 7.82 1a8tA1 ILE 79 HA -0.34 0.48 1.04 -0.75 4.18 4.60 1a8tA1 ILE 79 HB -0.13 -0.12 0.07 -0.04 1.89 1.67 1a8tA1 ILE 79 HG12 -0.00 0.11 -0.44 -0.04 1.49 1.12 1a8tA1 ILE 79 HG13 -0.08 -0.05 -0.22 -0.04 1.21 0.82 1a8tA1 ILE 79 HG23 0.03 0.13 -0.04 -0.04 0.93 1.01 1a8tA1 ILE 79 HD13 -0.08 -0.01 -0.12 -0.04 0.88 0.63 1a8tA1 PRO 80 HA -0.16 0.05 0.62 -0.51 4.44 4.44 1a8tA1 PRO 80 HB2 0.12 0.13 -0.03 -0.04 2.28 2.45 1a8tA1 PRO 80 HB3 0.43 0.02 -0.09 -0.04 2.02 2.35 1a8tA1 PRO 80 HG2 0.05 -0.04 -0.02 -0.04 2.03 1.99 1a8tA1 PRO 80 HG3 0.20 0.06 -0.06 -0.04 2.03 2.19 1a8tA1 PRO 80 HD2 -0.09 0.42 0.37 -0.04 3.68 4.34 1a8tA1 PRO 80 HD3 -0.30 0.10 0.02 -0.04 3.65 3.43 1a8tA1 ASN 81 H -0.07 0.09 0.18 -0.55 8.53 8.18 1a8tA1 ASN 81 HA 0.05 0.20 0.53 -0.75 4.76 4.78 1a8tA1 ASN 81 HB2 -0.01 0.10 0.08 -0.04 2.88 3.01 1a8tA1 ASN 81 HB3 -0.37 -0.10 0.06 -0.04 2.79 2.35 1a8tA1 ASN 81 HD21 -0.05 0.65 0.13 -0.04 7.03 7.72 1a8tA1 ASN 81 HD22 0.02 -0.02 -0.08 -0.04 7.74 7.61 1a8tA1 HIS 82 H -0.24 0.14 0.07 -0.55 8.41 7.83 1a8tA1 HIS 82 HA 0.07 0.22 0.27 -0.75 4.63 4.44 1a8tA1 HIS 82 HB2 -0.15 -0.16 0.12 -0.04 3.26 3.03 1a8tA1 HIS 82 HB3 -0.02 0.09 -0.04 -0.04 3.20 3.19 1a8tA1 HIS 82 HD2 -0.01 0.09 -0.23 -0.04 6.97 6.78 1a8tA1 HIS 82 HE1 0.31 0.08 -0.05 -0.04 7.75 8.04 1a8tA1 TRP 83 H 0.32 0.13 0.03 -0.55 7.97 7.91 1a8tA1 TRP 83 HA 0.07 0.27 0.80 -0.75 4.62 5.01 1a8tA1 TRP 83 HB2 0.06 0.09 0.18 -0.04 3.23 3.52 1a8tA1 TRP 83 HB3 0.02 0.04 0.08 -0.04 3.23 3.33 1a8tA1 TRP 83 HD1 -0.08 -0.12 0.06 -0.04 7.22 7.04 1a8tA1 TRP 83 HE1 -0.14 -0.01 0.01 -0.04 10.20 10.03 1a8tA1 TRP 83 HE3 0.12 0.04 0.04 -0.04 7.59 7.75 1a8tA1 TRP 83 HZ2 0.12 0.01 -0.03 -0.04 7.44 7.50 1a8tA1 TRP 83 HZ3 0.12 0.07 -0.01 -0.04 7.13 7.27 1a8tA1 TRP 83 HH2 0.12 0.05 -0.03 -0.04 7.19 7.29 1a8tA1 HIS 84 H -0.13 0.05 -0.35 -0.55 8.41 7.44 1a8tA1 HIS 84 HA -0.48 0.33 0.77 -0.75 4.63 4.49 1a8tA1 HIS 84 HB2 -0.01 -0.01 0.04 -0.04 3.26 3.25 1a8tA1 HIS 84 HB3 -0.15 -0.01 0.03 -0.04 3.20 3.03 1a8tA1 HIS 84 HD2 -2.18 0.12 -0.12 -0.04 6.97 4.74 1a8tA1 HIS 84 HE1 -0.60 0.12 -0.03 -0.04 7.75 7.19 1a8tA1 GLY 85 H -0.00 0.25 0.16 -0.55 8.43 8.30 1a8tA1 GLY 85 HA2 0.07 0.11 0.36 -0.51 4.01 4.04 1a8tA1 GLY 85 HA3 0.04 0.09 0.37 -0.51 4.01 4.00 1a8tA1 ASP 86 H 0.05 -0.08 -0.74 -0.55 8.40 7.07 1a8tA1 ASP 86 HA 0.03 0.12 0.47 -0.75 4.63 4.49 1a8tA1 ASP 86 HB2 -0.08 0.11 0.13 -0.04 2.71 2.84 1a8tA1 ASP 86 HB3 0.02 -0.03 0.02 -0.04 2.70 2.67 1a8tA1 CYS 87 H 0.03 1.24 -0.09 -0.55 8.50 9.13 1a8tA1 CYS 87 HA 0.04 0.19 0.92 -0.75 4.58 4.98 1a8tA1 CYS 87 HB2 -0.01 0.02 0.14 -0.04 2.97 3.07 1a8tA1 CYS 87 HB3 -0.02 -0.14 0.18 -0.04 2.97 2.95 1a8tA1 ILE 88 H 0.14 0.19 -0.11 -0.55 8.25 7.91 1a8tA1 ILE 88 HA 0.23 0.16 0.70 -0.75 4.18 4.52 1a8tA1 ILE 88 HB 0.12 -0.01 -0.00 -0.04 1.89 1.97 1a8tA1 ILE 88 HG12 0.23 0.06 -0.05 -0.04 1.49 1.69 1a8tA1 ILE 88 HG13 0.17 -0.18 -0.07 -0.04 1.21 1.09 1a8tA1 ILE 88 HG23 0.24 0.03 -0.06 -0.04 0.93 1.09 1a8tA1 ILE 88 HD13 0.22 0.13 -0.39 -0.04 0.88 0.80 1a8tA1 GLY 89 H 0.09 0.31 -0.47 -0.55 8.43 7.81 1a8tA1 GLY 89 HA2 0.07 -0.08 0.41 -0.51 4.01 3.90 1a8tA1 GLY 89 HA3 0.06 0.42 0.34 -0.51 4.01 4.31 1a8tA1 GLY 90 H 0.03 0.10 -0.77 -0.55 8.43 7.25 1a8tA1 GLY 90 HA2 0.02 0.02 0.55 -0.51 4.01 4.09 1a8tA1 GLY 90 HA3 -0.00 0.12 0.13 -0.51 4.01 3.74 1a8tA1 LEU 91 H -0.02 0.62 -0.21 -0.55 8.37 8.21 1a8tA1 LEU 91 HA -0.25 0.10 0.52 -0.75 4.35 3.97 1a8tA1 LEU 91 HB2 -0.19 -0.05 0.01 -0.04 1.64 1.36 1a8tA1 LEU 91 HB3 -0.03 0.14 -0.02 -0.04 1.64 1.68 1a8tA1 LEU 91 HG -0.04 -0.00 -0.31 -0.04 1.64 1.25 1a8tA1 LEU 91 HD13 -0.30 -0.02 -0.15 -0.04 0.93 0.41 1a8tA1 LEU 91 HD23 0.08 0.02 -0.20 -0.04 0.89 0.75 1a8tA1 GLY 92 H 0.01 0.14 -0.15 -0.55 8.43 7.89 1a8tA1 GLY 92 HA2 0.00 0.13 0.41 -0.51 4.01 4.04 1a8tA1 GLY 92 HA3 0.03 0.06 0.26 -0.51 4.01 3.85 1a8tA1 TYR 93 H 0.13 0.05 -0.36 -0.55 8.29 7.56 1a8tA1 TYR 93 HA -0.03 0.10 0.29 -0.75 4.56 4.18 1a8tA1 TYR 93 HB2 -0.03 -0.12 0.06 -0.04 3.06 2.93 1a8tA1 TYR 93 HB3 -0.05 0.13 0.02 -0.04 2.98 3.03 1a8tA1 TYR 93 HD2 -0.03 -0.01 -0.15 -0.04 7.15 6.92 1a8tA1 TYR 93 HE2 -0.02 0.05 -0.12 -0.04 6.85 6.72 1a8tA1 LEU 94 H 0.08 0.20 -0.26 -0.55 8.37 7.84 1a8tA1 LEU 94 HA -0.11 0.08 0.31 -0.75 4.35 3.89 1a8tA1 LEU 94 HB2 -0.14 0.04 -0.06 -0.04 1.64 1.44 1a8tA1 LEU 94 HB3 -0.09 0.03 -0.14 -0.04 1.64 1.40 1a8tA1 LEU 94 HG 0.16 -0.06 0.00 -0.04 1.64 1.71 1a8tA1 LEU 94 HD13 -0.26 -0.00 -0.11 -0.04 0.93 0.52 1a8tA1 LEU 94 HD23 0.09 0.01 -0.09 -0.04 0.89 0.86 1a8tA1 GLN 95 H -0.08 0.37 -0.39 -0.55 8.47 7.82 1a8tA1 GLN 95 HA -0.05 0.27 0.71 -0.75 4.36 4.54 1a8tA1 GLN 95 HB2 -0.05 0.07 -0.06 -0.04 2.15 2.08 1a8tA1 GLN 95 HB3 -0.03 0.00 -0.01 -0.04 2.02 1.94 1a8tA1 GLN 95 HG2 -0.04 0.00 -0.12 -0.04 2.40 2.20 1a8tA1 GLN 95 HG3 -0.05 0.24 -0.07 -0.04 2.39 2.47 1a8tA1 GLN 95 HE21 0.00 0.17 -0.05 -0.04 6.97 7.04 1a8tA1 GLN 95 HE22 0.01 -0.08 -0.17 -0.04 7.69 7.41 1a8tA1 ARG 96 H -0.13 0.14 -0.17 -0.55 8.46 7.74 1a8tA1 ARG 96 HA -0.08 0.10 0.57 -0.75 4.34 4.17 1a8tA1 ARG 96 HB2 -0.10 0.14 0.16 -0.04 1.90 2.06 1a8tA1 ARG 96 HB3 -0.23 0.24 0.21 -0.04 1.80 1.98 1a8tA1 ARG 96 HG2 -0.06 -0.01 0.08 -0.04 1.67 1.64 1a8tA1 ARG 96 HG3 -0.07 -0.05 0.03 -0.04 1.67 1.55 1a8tA1 ARG 96 HD2 -0.18 0.01 -0.05 -0.04 3.22 2.96 1a8tA1 ARG 96 HD3 -0.12 0.01 0.08 -0.04 3.22 3.16 1a8tA1 LYS 97 H -0.22 0.04 -0.22 -0.55 8.42 7.46 1a8tA1 LYS 97 HA -0.15 0.15 0.57 -0.75 4.32 4.14 1a8tA1 LYS 97 HB2 -0.20 -0.05 0.03 -0.04 1.87 1.61 1a8tA1 LYS 97 HB3 -0.10 0.05 0.12 -0.04 1.79 1.82 1a8tA1 LYS 97 HG2 -1.01 -0.03 -0.13 -0.04 1.46 0.25 1a8tA1 LYS 97 HG3 -0.20 -0.01 -0.05 -0.04 1.46 1.16 1a8tA1 LYS 97 HD2 -0.20 0.15 -0.15 -0.04 1.69 1.44 1a8tA1 LYS 97 HD3 -0.44 -0.03 -0.22 -0.04 1.68 0.96 1a8tA1 LYS 97 HE2 -0.09 0.02 -0.06 -0.04 2.99 2.82 1a8tA1 LYS 97 HE3 -0.12 -0.06 -0.07 -0.04 2.99 2.70 1a8tA1 GLY 98 H -0.08 0.09 -1.45 -0.55 8.43 6.45 1a8tA1 GLY 98 HA2 -0.04 0.17 0.12 -0.51 4.01 3.75 1a8tA1 GLY 98 HA3 -0.03 -0.03 0.18 -0.51 4.01 3.62 1a8tA1 VAL 99 H -0.04 0.54 -0.18 -0.55 8.24 8.01 1a8tA1 VAL 99 HA 0.02 0.14 0.59 -0.75 4.13 4.12 1a8tA1 VAL 99 HB -0.01 0.22 0.04 -0.04 2.12 2.32 1a8tA1 VAL 99 HG13 0.10 -0.07 -0.62 -0.04 0.97 0.33 1a8tA1 VAL 99 HG23 0.03 -0.02 -0.17 -0.04 0.95 0.75 1a8tA1 GLN 100 H 0.05 0.47 0.11 -0.55 8.47 8.55 1a8tA1 GLN 100 HA 0.00 0.11 0.75 -0.75 4.36 4.47 1a8tA1 GLN 100 HB2 0.03 0.19 0.37 -0.04 2.15 2.69 1a8tA1 GLN 100 HB3 -0.26 -0.08 0.01 -0.04 2.02 1.64 1a8tA1 GLN 100 HG2 0.01 0.11 0.12 -0.04 2.40 2.59 1a8tA1 GLN 100 HG3 -0.03 -0.07 0.06 -0.04 2.39 2.32 1a8tA1 GLN 100 HE21 0.02 -0.04 -0.12 -0.04 6.97 6.78 1a8tA1 GLN 100 HE22 0.01 0.17 -0.35 -0.04 7.69 7.48 1a8tA1 SER 101 H 0.03 0.17 0.20 -0.55 8.46 8.32 1a8tA1 SER 101 HA 0.25 0.25 1.05 -0.75 4.49 5.29 1a8tA1 SER 101 HB2 0.13 -0.01 0.10 -0.04 3.95 4.13 1a8tA1 SER 101 HB3 0.34 0.00 -0.10 -0.04 3.93 4.14 1a8tA1 TYR 102 H 0.32 0.78 0.48 -0.55 8.29 9.31 1a8tA1 TYR 102 HA 0.21 0.15 0.95 -0.75 4.56 5.11 1a8tA1 TYR 102 HB2 0.05 -0.00 0.05 -0.04 3.06 3.11 1a8tA1 TYR 102 HB3 0.14 0.01 0.01 -0.04 2.98 3.09 1a8tA1 TYR 102 HD2 0.02 0.04 0.02 -0.04 7.15 7.19 1a8tA1 TYR 102 HE2 -0.16 0.03 -0.00 -0.04 6.85 6.68 1a8tA1 ALA 103 H 0.32 0.50 0.22 -0.55 8.40 8.89 1a8tA1 ALA 103 HA 0.25 0.14 0.57 -0.75 4.34 4.54 1a8tA1 ALA 103 HB3 0.11 -0.01 -0.17 -0.04 1.41 1.30 1a8tA1 ASN 104 H -0.06 0.13 0.08 -0.55 8.53 8.13 1a8tA1 ASN 104 HA -1.52 0.17 0.42 -0.75 4.76 3.07 1a8tA1 ASN 104 HB2 -0.22 0.25 0.10 -0.04 2.88 2.97 1a8tA1 ASN 104 HB3 -0.25 -0.41 0.02 -0.04 2.79 2.11 1a8tA1 ASN 104 HD21 -1.55 0.05 0.03 -0.04 7.03 5.52 1a8tA1 ASN 104 HD22 -0.38 0.22 0.12 -0.04 7.74 7.65 1a8tA1 GLN 105 H -0.53 0.54 0.31 -0.55 8.47 8.24 1a8tA1 GLN 105 HA -0.14 0.14 0.33 -0.75 4.36 3.94 1a8tA1 GLN 105 HB2 -0.12 0.03 0.10 -0.04 2.15 2.12 1a8tA1 GLN 105 HB3 -0.18 0.02 0.16 -0.04 2.02 1.98 1a8tA1 GLN 105 HG2 -0.07 0.04 -0.10 -0.04 2.40 2.23 1a8tA1 GLN 105 HG3 -0.10 -0.09 -0.44 -0.04 2.39 1.73 1a8tA1 GLN 105 HE21 -0.02 0.06 -0.07 -0.04 6.97 6.89 1a8tA1 GLN 105 HE22 -0.04 -0.02 -0.04 -0.04 7.69 7.54 1a8tA1 MET 106 H -0.29 0.18 -0.07 -0.55 8.47 7.74 1a8tA1 MET 106 HA -0.14 0.11 0.38 -0.75 4.52 4.13 1a8tA1 MET 106 HB2 -0.23 -0.02 0.01 -0.04 2.15 1.87 1a8tA1 MET 106 HB3 -0.15 0.03 -0.01 -0.04 2.03 1.86 1a8tA1 MET 106 HG2 -0.22 0.02 0.07 -0.04 2.63 2.46 1a8tA1 MET 106 HG3 -0.47 0.01 0.10 -0.04 2.56 2.16 1a8tA1 MET 106 HE3 -0.07 -0.02 -0.05 -0.04 2.10 1.92 1a8tA1 THR 107 H -0.14 0.14 -0.35 -0.55 8.28 7.38 1a8tA1 THR 107 HA 0.01 -0.04 0.34 -0.75 4.39 3.95 1a8tA1 THR 107 HB -0.04 0.14 0.01 -0.04 4.32 4.39 1a8tA1 THR 107 HG23 0.11 0.03 -0.37 -0.04 1.22 0.94 1a8tA1 ILE 108 H -0.08 0.31 -0.68 -0.55 8.25 7.25 1a8tA1 ILE 108 HA 0.00 0.08 0.43 -0.75 4.18 3.94 1a8tA1 ILE 108 HB -0.06 0.02 0.17 -0.04 1.89 1.98 1a8tA1 ILE 108 HG12 -0.02 0.05 -0.16 -0.04 1.49 1.32 1a8tA1 ILE 108 HG13 0.01 -0.01 -0.11 -0.04 1.21 1.06 1a8tA1 ILE 108 HG23 -0.05 -0.04 -0.20 -0.04 0.93 0.60 1a8tA1 ILE 108 HD13 -0.00 -0.02 -0.39 -0.04 0.88 0.43 1a8tA1 ASP 109 H -0.08 0.40 0.00 -0.55 8.40 8.17 1a8tA1 ASP 109 HA -0.06 0.09 0.34 -0.75 4.63 4.24 1a8tA1 ASP 109 HB2 -0.09 0.02 0.13 -0.04 2.71 2.73 1a8tA1 ASP 109 HB3 -0.08 -0.01 0.01 -0.04 2.70 2.58 1a8tA1 LEU 110 H -0.11 0.41 -0.32 -0.55 8.37 7.80 1a8tA1 LEU 110 HA -0.24 0.06 0.39 -0.75 4.35 3.80 1a8tA1 LEU 110 HB2 -0.19 0.21 0.14 -0.04 1.64 1.77 1a8tA1 LEU 110 HB3 -0.36 -0.03 0.06 -0.04 1.64 1.28 1a8tA1 LEU 110 HG -0.98 -0.00 -0.05 -0.04 1.64 0.57 1a8tA1 LEU 110 HD13 -0.27 0.01 -0.01 -0.04 0.93 0.63 1a8tA1 LEU 110 HD23 -0.24 -0.03 -0.04 -0.04 0.89 0.53 1a8tA1 ALA 111 H -0.07 0.47 -0.06 -0.55 8.40 8.20 1a8tA1 ALA 111 HA -0.01 -0.02 0.29 -0.75 4.34 3.84 1a8tA1 ALA 111 HB3 0.07 0.04 0.02 -0.04 1.41 1.49 1a8tA1 LYS 112 H -0.05 0.41 -0.53 -0.55 8.42 7.70 1a8tA1 LYS 112 HA -0.02 0.04 0.27 -0.75 4.32 3.86 1a8tA1 LYS 112 HB2 -0.05 0.16 0.06 -0.04 1.87 1.99 1a8tA1 LYS 112 HB3 -0.04 -0.04 -0.14 -0.04 1.79 1.53 1a8tA1 LYS 112 HG2 -0.02 -0.04 0.00 -0.04 1.46 1.36 1a8tA1 LYS 112 HG3 -0.02 0.09 0.00 -0.04 1.46 1.49 1a8tA1 LYS 112 HD2 -0.04 -0.00 -0.02 -0.04 1.69 1.59 1a8tA1 LYS 112 HD3 -0.03 -0.04 -0.04 -0.04 1.68 1.53 1a8tA1 LYS 112 HE2 -0.03 -0.02 -0.07 -0.04 2.99 2.83 1a8tA1 LYS 112 HE3 -0.03 0.07 -0.16 -0.04 2.99 2.83 1a8tA1 GLU 113 H -0.11 0.49 -0.10 -0.55 8.60 8.34 1a8tA1 GLU 113 HA -0.06 0.05 0.60 -0.75 4.29 4.13 1a8tA1 GLU 113 HB2 -0.16 0.03 0.17 -0.04 2.09 2.09 1a8tA1 GLU 113 HB3 -0.10 -0.07 0.10 -0.04 1.99 1.88 1a8tA1 GLU 113 HG2 -0.07 -0.04 0.02 -0.04 2.34 2.21 1a8tA1 GLU 113 HG3 -0.09 0.38 0.15 -0.04 2.34 2.74 1a8tA1 LYS 114 H -0.12 0.40 -0.20 -0.55 8.42 7.95 1a8tA1 LYS 114 HA -0.05 0.08 0.61 -0.75 4.32 4.20 1a8tA1 LYS 114 HB2 -0.15 0.06 0.01 -0.04 1.87 1.76 1a8tA1 LYS 114 HB3 0.01 -0.05 0.02 -0.04 1.79 1.73 1a8tA1 LYS 114 HG2 -0.17 -0.04 -0.01 -0.04 1.46 1.20 1a8tA1 LYS 114 HG3 -0.24 0.01 -0.14 -0.04 1.46 1.05 1a8tA1 LYS 114 HD2 -0.75 0.05 -0.24 -0.04 1.69 0.72 1a8tA1 LYS 114 HD3 -1.71 -0.07 -0.07 -0.04 1.68 -0.21 1a8tA1 LYS 114 HE2 -0.47 0.06 -0.07 -0.04 2.99 2.47 1a8tA1 LYS 114 HE3 -1.09 -0.11 -0.07 -0.04 2.99 1.68 1a8tA1 GLY 115 H -0.03 0.19 -0.39 -0.55 8.43 7.66 1a8tA1 GLY 115 HA2 -0.00 0.08 0.31 -0.51 4.01 3.89 1a8tA1 GLY 115 HA3 0.01 -0.04 0.37 -0.51 4.01 3.84 1a8tA1 LEU 116 H 0.03 0.31 -0.06 -0.55 8.37 8.10 1a8tA1 LEU 116 HA 0.07 0.12 0.66 -0.75 4.35 4.44 1a8tA1 LEU 116 HB2 0.10 -0.03 -0.06 -0.04 1.64 1.62 1a8tA1 LEU 116 HB3 0.12 -0.01 0.07 -0.04 1.64 1.78 1a8tA1 LEU 116 HG 0.11 0.03 -0.19 -0.04 1.64 1.55 1a8tA1 LEU 116 HD13 0.38 -0.05 -0.00 -0.04 0.93 1.21 1a8tA1 LEU 116 HD23 0.17 0.01 -0.11 -0.04 0.89 0.92 1a8tA1 PRO 117 HA 0.02 0.08 0.42 -0.51 4.44 4.46 1a8tA1 PRO 117 HB2 0.01 0.04 -0.23 -0.04 2.28 2.06 1a8tA1 PRO 117 HB3 0.01 0.05 -0.03 -0.04 2.02 2.01 1a8tA1 PRO 117 HG2 0.02 -0.11 -0.13 -0.04 2.03 1.78 1a8tA1 PRO 117 HG3 0.03 0.00 -0.01 -0.04 2.03 2.01 1a8tA1 PRO 117 HD2 0.08 0.08 0.12 -0.04 3.68 3.92 1a8tA1 PRO 117 HD3 0.06 0.14 0.17 -0.04 3.65 3.99 1a8tA1 VAL 118 H 0.02 0.15 0.08 -0.55 8.24 7.94 1a8tA1 VAL 118 HA 0.05 0.17 0.82 -0.75 4.13 4.41 1a8tA1 VAL 118 HB 0.00 0.00 0.07 -0.04 2.12 2.15 1a8tA1 VAL 118 HG13 -0.00 0.04 -0.08 -0.04 0.97 0.89 1a8tA1 VAL 118 HG23 0.01 -0.01 -0.06 -0.04 0.95 0.85 1a8tA1 PRO 119 HA 0.10 0.02 0.27 -0.51 4.44 4.32 1a8tA1 PRO 119 HB2 0.10 0.02 -0.20 -0.04 2.28 2.16 1a8tA1 PRO 119 HB3 0.18 0.01 -0.29 -0.04 2.02 1.87 1a8tA1 PRO 119 HG2 0.17 -0.01 -0.14 -0.04 2.03 2.01 1a8tA1 PRO 119 HG3 0.24 0.02 -0.11 -0.04 2.03 2.13 1a8tA1 PRO 119 HD2 0.07 0.07 0.06 -0.04 3.68 3.84 1a8tA1 PRO 119 HD3 0.10 0.27 0.18 -0.04 3.65 4.17 1a8tA1 GLU 120 H 0.09 0.37 0.28 -0.55 8.60 8.79 1a8tA1 GLU 120 HA -0.09 0.25 0.98 -0.75 4.29 4.67 1a8tA1 GLU 120 HB2 -0.20 -0.00 0.09 -0.04 2.09 1.94 1a8tA1 GLU 120 HB3 -0.19 -0.02 0.13 -0.04 1.99 1.87 1a8tA1 GLU 120 HG2 -0.03 0.01 0.01 -0.04 2.34 2.29 1a8tA1 GLU 120 HG3 -0.01 0.12 -0.22 -0.04 2.34 2.20 1a8tA1 HIS 121 H 0.12 0.29 0.20 -0.55 8.41 8.48 1a8tA1 HIS 121 HA 0.02 0.16 0.99 -0.75 4.63 5.05 1a8tA1 HIS 121 HB2 -0.14 -0.05 0.14 -0.04 3.26 3.18 1a8tA1 HIS 121 HB3 0.15 0.02 0.04 -0.04 3.20 3.36 1a8tA1 HIS 121 HD2 0.03 -0.01 -0.02 -0.04 6.97 6.92 1a8tA1 HIS 121 HE1 -0.16 0.01 -0.03 -0.04 7.75 7.52 1a8tA1 GLY 122 H 0.11 0.18 0.14 -0.55 8.43 8.32 1a8tA1 GLY 122 HA2 0.12 0.28 0.88 -0.51 4.01 4.78 1a8tA1 GLY 122 HA3 0.04 -0.01 0.21 -0.51 4.01 3.73 1a8tA1 PHE 123 H -0.18 0.20 0.24 -0.55 8.34 8.05 1a8tA1 PHE 123 HA 0.04 0.17 0.62 -0.75 4.62 4.71 1a8tA1 PHE 123 HB2 0.05 -0.04 -0.02 -0.04 3.15 3.10 1a8tA1 PHE 123 HB3 0.06 0.13 -0.18 -0.04 3.06 3.04 1a8tA1 PHE 123 HD2 0.08 -0.09 -0.52 -0.04 7.28 6.72 1a8tA1 PHE 123 HE2 0.11 0.01 -0.47 -0.04 7.38 6.99 1a8tA1 PHE 123 HZ 0.09 0.04 -0.32 -0.04 7.32 7.08 1a8tA1 THR 124 H 0.24 0.09 0.19 -0.55 8.28 8.25 1a8tA1 THR 124 HA -0.08 0.09 0.94 -0.75 4.39 4.59 1a8tA1 THR 124 HB 0.04 0.06 0.10 -0.04 4.32 4.48 1a8tA1 THR 124 HG23 -0.02 -0.01 -0.16 -0.04 1.22 0.99 1a8tA1 ASP 125 H 0.31 -0.07 0.16 -0.55 8.40 8.25 1a8tA1 ASP 125 HA 0.37 0.26 1.05 -0.75 4.63 5.56 1a8tA1 ASP 125 HB2 0.17 -0.06 0.15 -0.04 2.71 2.93 1a8tA1 ASP 125 HB3 0.20 0.09 0.08 -0.04 2.70 3.03 1a8tA1 SER 126 H 0.16 0.13 0.25 -0.55 8.46 8.46 1a8tA1 SER 126 HA -0.05 0.34 1.10 -0.75 4.49 5.13 1a8tA1 SER 126 HB2 -0.18 0.03 0.09 -0.04 3.95 3.85 1a8tA1 SER 126 HB3 0.33 0.07 0.02 -0.04 3.93 4.30 1a8tA1 LEU 127 H -0.52 0.59 0.11 -0.55 8.37 8.00 1a8tA1 LEU 127 HA -0.20 0.07 0.54 -0.75 4.35 4.00 1a8tA1 LEU 127 HB2 -0.67 -0.02 -0.27 -0.04 1.64 0.64 1a8tA1 LEU 127 HB3 -0.73 -0.01 0.00 -0.04 1.64 0.86 1a8tA1 LEU 127 HG -0.17 -0.01 -0.25 -0.04 1.64 1.17 1a8tA1 LEU 127 HD13 -0.00 -0.01 0.09 -0.04 0.93 0.97 1a8tA1 LEU 127 HD23 0.19 0.01 -0.18 -0.04 0.89 0.87 1a8tA1 THR 128 H -0.17 0.20 0.07 -0.55 8.28 7.82 1a8tA1 THR 128 HA -0.21 0.11 0.68 -0.75 4.39 4.22 1a8tA1 THR 128 HB -0.09 0.02 0.20 -0.04 4.32 4.41 1a8tA1 THR 128 HG23 -0.07 0.00 -0.07 -0.04 1.22 1.05 1a8tA1 VAL 129 H -0.26 0.42 0.19 -0.55 8.24 8.04 1a8tA1 VAL 129 HA -0.26 0.11 0.63 -0.75 4.13 3.86 1a8tA1 VAL 129 HB -0.42 0.07 0.12 -0.04 2.12 1.85 1a8tA1 VAL 129 HG13 -0.34 -0.02 -0.23 -0.04 0.97 0.33 1a8tA1 VAL 129 HG23 -1.31 0.00 -0.04 -0.04 0.95 -0.44 1a8tA1 SER 130 H -0.13 0.19 0.14 -0.55 8.46 8.10 1a8tA1 SER 130 HA -0.10 0.44 1.17 -0.75 4.49 5.25 1a8tA1 SER 130 HB2 -0.06 0.07 -0.02 -0.04 3.95 3.90 1a8tA1 SER 130 HB3 -0.05 -0.10 -0.00 -0.04 3.93 3.75 1a8tA1 LEU 131 H -0.08 0.81 0.06 -0.55 8.37 8.62 1a8tA1 LEU 131 HA -0.04 0.17 0.70 -0.75 4.35 4.43 1a8tA1 LEU 131 HB2 -0.06 0.01 -0.01 -0.04 1.64 1.54 1a8tA1 LEU 131 HB3 -0.05 -0.01 0.17 -0.04 1.64 1.70 1a8tA1 LEU 131 HG -0.03 0.06 0.02 -0.04 1.64 1.66 1a8tA1 LEU 131 HD13 -0.01 -0.02 -0.17 -0.04 0.93 0.69 1a8tA1 LEU 131 HD23 -0.03 0.01 -0.02 -0.04 0.89 0.81 1a8tA1 ASP 132 H -0.03 0.34 -0.52 -0.55 8.40 7.64 1a8tA1 ASP 132 HA -0.02 0.04 0.22 -0.75 4.63 4.12 1a8tA1 ASP 132 HB2 -0.02 -0.02 -0.54 -0.04 2.71 2.10 1a8tA1 ASP 132 HB3 -0.03 0.06 0.11 -0.04 2.70 2.80 1a8tA1 GLY 133 H -0.04 -0.00 -0.30 -0.55 8.43 7.54 1a8tA1 GLY 133 HA2 -0.03 -0.02 0.20 -0.51 4.01 3.65 1a8tA1 GLY 133 HA3 -0.03 0.27 0.84 -0.51 4.01 4.58 1a8tA1 MET 134 H -0.05 0.08 -0.58 -0.55 8.47 7.37 1a8tA1 MET 134 HA -0.07 0.18 0.70 -0.75 4.52 4.57 1a8tA1 MET 134 HB2 -0.06 0.17 -0.01 -0.04 2.15 2.21 1a8tA1 MET 134 HB3 -0.07 -0.08 0.05 -0.04 2.03 1.89 1a8tA1 MET 134 HG2 -0.08 -0.00 0.06 -0.04 2.63 2.56 1a8tA1 MET 134 HG3 -0.07 0.01 -0.02 -0.04 2.56 2.44 1a8tA1 MET 134 HE3 -0.11 -0.02 -0.04 -0.04 2.10 1.89 1a8tA1 PRO 135 HA -0.08 0.13 0.45 -0.51 4.44 4.43 1a8tA1 PRO 135 HB2 -0.06 -0.02 -0.02 -0.04 2.28 2.15 1a8tA1 PRO 135 HB3 -0.04 0.04 0.04 -0.04 2.02 2.02 1a8tA1 PRO 135 HG2 -0.06 -0.06 0.06 -0.04 2.03 1.92 1a8tA1 PRO 135 HG3 -0.03 0.09 0.04 -0.04 2.03 2.09 1a8tA1 PRO 135 HD2 -0.08 0.00 0.25 -0.04 3.68 3.81 1a8tA1 PRO 135 HD3 -0.05 0.46 0.19 -0.04 3.65 4.21 1a8tA1 LEU 136 H -0.12 0.38 -0.01 -0.55 8.37 8.07 1a8tA1 LEU 136 HA -0.12 0.16 0.73 -0.75 4.35 4.37 1a8tA1 LEU 136 HB2 -0.14 -0.06 0.18 -0.04 1.64 1.57 1a8tA1 LEU 136 HB3 -0.10 -0.02 -0.02 -0.04 1.64 1.45 1a8tA1 LEU 136 HG -0.12 0.02 -0.18 -0.04 1.64 1.31 1a8tA1 LEU 136 HD13 -0.08 -0.01 -0.12 -0.04 0.93 0.68 1a8tA1 LEU 136 HD23 -0.10 0.03 -0.36 -0.04 0.89 0.43 1a8tA1 GLN 137 H -0.07 0.42 0.10 -0.55 8.47 8.38 1a8tA1 GLN 137 HA -0.22 0.03 0.66 -0.75 4.36 4.07 1a8tA1 GLN 137 HB2 0.07 0.10 0.23 -0.04 2.15 2.51 1a8tA1 GLN 137 HB3 0.29 -0.09 0.27 -0.04 2.02 2.45 1a8tA1 GLN 137 HG2 -0.08 0.03 -0.07 -0.04 2.40 2.24 1a8tA1 GLN 137 HG3 -0.06 -0.06 0.01 -0.04 2.39 2.24 1a8tA1 GLN 137 HE21 0.23 0.02 -0.00 -0.04 6.97 7.18 1a8tA1 GLN 137 HE22 0.08 -0.06 -0.01 -0.04 7.69 7.66 1a8tA1 CYS 138 H -0.31 0.49 0.44 -0.55 8.50 8.57 1a8tA1 CYS 138 HA -0.02 0.21 0.84 -0.75 4.58 4.86 1a8tA1 CYS 138 HB2 -0.56 0.03 0.16 -0.04 2.97 2.56 1a8tA1 CYS 138 HB3 -0.11 0.00 0.03 -0.04 2.97 2.86 1a8tA1 TYR 139 H 0.24 0.64 0.42 -0.55 8.29 9.05 1a8tA1 TYR 139 HA 0.11 0.19 0.87 -0.75 4.56 4.98 1a8tA1 TYR 139 HB2 0.18 -0.07 -0.12 -0.04 3.06 3.01 1a8tA1 TYR 139 HB3 0.14 0.01 -0.04 -0.04 2.98 3.05 1a8tA1 TYR 139 HD2 0.16 -0.00 -0.18 -0.04 7.15 7.09 1a8tA1 TYR 139 HE2 0.21 -0.02 -0.10 -0.04 6.85 6.89 1a8tA1 TYR 140 H 0.48 0.54 0.19 -0.55 8.29 8.95 1a8tA1 TYR 140 HA 0.20 0.16 0.94 -0.75 4.56 5.11 1a8tA1 TYR 140 HB2 0.27 -0.07 0.01 -0.04 3.06 3.23 1a8tA1 TYR 140 HB3 0.19 0.01 0.35 -0.04 2.98 3.49 1a8tA1 TYR 140 HD2 0.08 0.06 0.08 -0.04 7.15 7.34 1a8tA1 TYR 140 HE2 0.02 0.07 -0.09 -0.04 6.85 6.81 1a8tA1 LEU 141 H -0.10 0.25 0.14 -0.55 8.37 8.11 1a8tA1 LEU 141 HA -0.09 0.13 0.68 -0.75 4.35 4.31 1a8tA1 LEU 141 HB2 -0.00 0.04 0.01 -0.04 1.64 1.64 1a8tA1 LEU 141 HB3 -0.05 0.00 0.07 -0.04 1.64 1.62 1a8tA1 LEU 141 HG 0.12 -0.05 -0.30 -0.04 1.64 1.37 1a8tA1 LEU 141 HD13 -0.12 0.00 -0.15 -0.04 0.93 0.62 1a8tA1 LEU 141 HD23 -0.05 0.07 -0.23 -0.04 0.89 0.63 1a8tA1 GLY 142 H -0.96 0.08 0.04 -0.55 8.43 7.05 1a8tA1 GLY 142 HA2 -0.45 -0.02 0.33 -0.51 4.01 3.36 1a8tA1 GLY 142 HA3 -0.20 0.22 0.75 -0.51 4.01 4.27 1a8tA1 GLY 143 H -0.06 0.06 0.15 -0.55 8.43 8.04 1a8tA1 GLY 143 HA2 -0.02 0.27 0.66 -0.51 4.01 4.40 1a8tA1 GLY 143 HA3 0.00 -0.08 0.36 -0.51 4.01 3.79 1a8tA1 GLY 144 H -0.28 0.67 0.04 -0.55 8.43 8.31 1a8tA1 GLY 144 HA2 -0.42 0.18 0.47 -0.51 4.01 3.73 1a8tA1 GLY 144 HA3 -1.12 0.02 0.40 -0.51 4.01 2.79 1a8tA1 HIS 145 H -1.33 0.23 0.10 -0.55 8.41 6.86 1a8tA1 HIS 145 HA -1.14 0.11 0.28 -0.75 4.63 3.12 1a8tA1 HIS 145 HB2 -0.61 0.28 0.11 -0.04 3.26 3.01 1a8tA1 HIS 145 HB3 -0.57 -0.18 -0.13 -0.04 3.20 2.29 1a8tA1 HIS 145 HD2 -0.14 0.10 0.07 -0.04 6.97 6.96 1a8tA1 HIS 145 HE1 0.22 -0.11 -0.04 -0.04 7.75 7.77 1a8tA1 ALA 146 H -0.48 0.08 -0.56 -0.55 8.40 6.90 1a8tA1 ALA 146 HA -0.26 0.71 0.54 -0.75 4.34 4.58 1a8tA1 ALA 146 HB3 -0.41 -0.05 -0.07 -0.04 1.41 0.84 1a8tA1 THR 147 H -0.02 0.37 0.18 -0.55 8.28 8.26 1a8tA1 THR 147 HA 0.03 0.03 0.48 -0.75 4.39 4.18 1a8tA1 THR 147 HB 0.03 0.04 0.07 -0.04 4.32 4.41 1a8tA1 THR 147 HG23 0.01 0.05 -0.08 -0.04 1.22 1.16 1a8tA1 ASP 148 H 0.09 0.02 -0.06 -0.55 8.40 7.90 1a8tA1 ASP 148 HA 0.05 0.26 0.30 -0.75 4.63 4.49 1a8tA1 ASP 148 HB2 -0.00 -0.05 0.05 -0.04 2.71 2.67 1a8tA1 ASP 148 HB3 -0.00 -0.01 -0.11 -0.04 2.70 2.53 1a8tA1 ASN 149 H 0.06 -0.04 -0.45 -0.55 8.53 7.56 1a8tA1 ASN 149 HA 0.22 0.29 0.47 -0.75 4.76 4.99 1a8tA1 ASN 149 HB2 0.09 0.07 0.06 -0.04 2.88 3.05 1a8tA1 ASN 149 HB3 -0.01 -0.18 0.01 -0.04 2.79 2.56 1a8tA1 ASN 149 HD21 -0.15 -0.04 -0.13 -0.04 7.03 6.68 1a8tA1 ASN 149 HD22 0.01 0.15 -0.14 -0.04 7.74 7.72 1a8tA1 ILE 150 H 0.16 0.17 0.39 -0.55 8.25 8.42 1a8tA1 ILE 150 HA 0.23 0.08 1.00 -0.75 4.18 4.74 1a8tA1 ILE 150 HB 0.31 0.17 0.37 -0.04 1.89 2.70 1a8tA1 ILE 150 HG12 0.18 0.10 0.15 -0.04 1.49 1.87 1a8tA1 ILE 150 HG13 0.15 -0.12 -0.02 -0.04 1.21 1.17 1a8tA1 ILE 150 HG23 0.41 0.01 -0.06 -0.04 0.93 1.25 1a8tA1 ILE 150 HD13 0.22 0.01 -0.12 -0.04 0.88 0.96 1a8tA1 VAL 151 H 0.23 0.46 0.38 -0.55 8.24 8.77 1a8tA1 VAL 151 HA 0.05 0.36 0.82 -0.75 4.13 4.61 1a8tA1 VAL 151 HB 0.05 0.04 -0.02 -0.04 2.12 2.15 1a8tA1 VAL 151 HG13 0.07 0.06 -0.08 -0.04 0.97 0.97 1a8tA1 VAL 151 HG23 0.24 -0.02 -0.19 -0.04 0.95 0.93 1a8tA1 VAL 152 H 0.14 0.45 0.19 -0.55 8.24 8.47 1a8tA1 VAL 152 HA 0.11 0.22 0.67 -0.75 4.13 4.37 1a8tA1 VAL 152 HB 0.18 -0.08 0.06 -0.04 2.12 2.24 1a8tA1 VAL 152 HG13 -0.00 -0.00 -0.24 -0.04 0.97 0.69 1a8tA1 VAL 152 HG23 0.13 0.01 -0.27 -0.04 0.95 0.78 1a8tA1 TRP 153 H 0.21 0.89 0.22 -0.55 7.97 8.74 1a8tA1 TRP 153 HA -0.16 0.14 0.86 -0.75 4.62 4.72 1a8tA1 TRP 153 HB2 -0.34 0.00 -0.08 -0.04 3.23 2.77 1a8tA1 TRP 153 HB3 0.13 0.05 0.16 -0.04 3.23 3.54 1a8tA1 TRP 153 HD1 0.24 -0.04 -0.07 -0.04 7.22 7.31 1a8tA1 TRP 153 HE1 0.15 0.04 -0.06 -0.04 10.20 10.29 1a8tA1 TRP 153 HE3 -0.36 -0.02 -0.09 -0.04 7.59 7.08 1a8tA1 TRP 153 HZ2 0.11 0.07 -0.09 -0.04 7.44 7.49 1a8tA1 TRP 153 HZ3 -0.04 0.04 -0.48 -0.04 7.13 6.61 1a8tA1 TRP 153 HH2 0.07 0.10 -0.20 -0.04 7.19 7.12 1a8tA1 LEU 154 H -0.54 0.70 0.13 -0.55 8.37 8.11 1a8tA1 LEU 154 HA -0.33 0.20 0.75 -0.75 4.35 4.22 1a8tA1 LEU 154 HB2 -0.35 -0.19 0.26 -0.04 1.64 1.32 1a8tA1 LEU 154 HB3 -0.23 0.10 0.10 -0.04 1.64 1.57 1a8tA1 LEU 154 HG -0.22 0.17 0.06 -0.04 1.64 1.60 1a8tA1 LEU 154 HD13 -0.13 0.01 -0.08 -0.04 0.93 0.68 1a8tA1 LEU 154 HD23 -0.09 -0.07 -0.34 -0.04 0.89 0.35 1a8tA1 PRO 155 HA -0.68 0.06 0.29 -0.51 4.44 3.60 1a8tA1 PRO 155 HB2 -0.05 0.07 -0.09 -0.04 2.28 2.18 1a8tA1 PRO 155 HB3 0.12 0.05 0.06 -0.04 2.02 2.21 1a8tA1 PRO 155 HG2 -0.12 0.08 0.03 -0.04 2.03 1.98 1a8tA1 PRO 155 HG3 0.01 0.01 0.02 -0.04 2.03 2.02 1a8tA1 PRO 155 HD2 -0.27 0.14 0.37 -0.04 3.68 3.88 1a8tA1 PRO 155 HD3 -0.41 0.17 -0.14 -0.04 3.65 3.23 1a8tA1 THR 156 H -0.24 0.11 -0.35 -0.55 8.28 7.25 1a8tA1 THR 156 HA -0.08 0.16 0.71 -0.75 4.39 4.42 1a8tA1 THR 156 HB -0.09 0.02 0.06 -0.04 4.32 4.28 1a8tA1 THR 156 HG23 -0.06 0.01 0.03 -0.04 1.22 1.15 1a8tA1 GLU 157 H -0.31 0.40 0.02 -0.55 8.60 8.17 1a8tA1 GLU 157 HA -0.11 0.19 0.77 -0.75 4.29 4.38 1a8tA1 GLU 157 HB2 -0.26 -0.05 0.08 -0.04 2.09 1.81 1a8tA1 GLU 157 HB3 -0.15 -0.01 0.08 -0.04 1.99 1.87 1a8tA1 GLU 157 HG2 -0.20 -0.12 0.01 -0.04 2.34 1.98 1a8tA1 GLU 157 HG3 -0.16 0.03 -0.03 -0.04 2.34 2.14 1a8tA1 ASN 158 H -0.47 0.22 -0.08 -0.55 8.53 7.66 1a8tA1 ASN 158 HA -0.46 0.04 0.22 -0.75 4.76 3.82 1a8tA1 ASN 158 HB2 0.03 0.13 -0.15 -0.04 2.88 2.85 1a8tA1 ASN 158 HB3 0.17 -0.17 0.38 -0.04 2.79 3.13 1a8tA1 ASN 158 HD21 0.10 -0.02 -0.00 -0.04 7.03 7.07 1a8tA1 ASN 158 HD22 0.08 -0.03 0.01 -0.04 7.74 7.77 1a8tA1 ILE 159 H -0.46 0.08 -0.49 -0.55 8.25 6.83 1a8tA1 ILE 159 HA 0.11 0.15 0.87 -0.75 4.18 4.56 1a8tA1 ILE 159 HB -0.17 -0.12 0.04 -0.04 1.89 1.60 1a8tA1 ILE 159 HG12 0.04 0.03 -0.03 -0.04 1.49 1.50 1a8tA1 ILE 159 HG13 -0.09 0.30 -0.12 -0.04 1.21 1.26 1a8tA1 ILE 159 HG23 -0.03 -0.01 -0.21 -0.04 0.93 0.64 1a8tA1 ILE 159 HD13 -0.17 -0.01 -0.08 -0.04 0.88 0.57 1a8tA1 LEU 160 H 0.20 0.93 0.33 -0.55 8.37 9.28 1a8tA1 LEU 160 HA 0.26 0.19 1.22 -0.75 4.35 5.27 1a8tA1 LEU 160 HB2 0.35 -0.00 -0.02 -0.04 1.64 1.93 1a8tA1 LEU 160 HB3 0.22 0.06 0.07 -0.04 1.64 1.95 1a8tA1 LEU 160 HG 0.03 -0.10 -0.54 -0.04 1.64 0.98 1a8tA1 LEU 160 HD13 -0.47 0.04 -0.21 -0.04 0.93 0.25 1a8tA1 LEU 160 HD23 0.01 0.00 -0.11 -0.04 0.89 0.75 1a8tA1 PHE 161 H 0.19 0.82 0.22 -0.55 8.34 9.01 1a8tA1 PHE 161 HA 0.01 0.11 0.80 -0.75 4.62 4.78 1a8tA1 PHE 161 HB2 -0.02 -0.01 -0.02 -0.04 3.15 3.06 1a8tA1 PHE 161 HB3 -0.00 -0.05 0.17 -0.04 3.06 3.14 1a8tA1 PHE 161 HD2 -0.03 -0.02 -0.07 -0.04 7.28 7.12 1a8tA1 PHE 161 HE2 -0.08 0.05 -0.17 -0.04 7.38 7.15 1a8tA1 PHE 161 HZ -0.12 0.11 -0.21 -0.04 7.32 7.06 1a8tA1 GLY 162 H -0.01 0.41 0.05 -0.55 8.43 8.33 1a8tA1 GLY 162 HA2 -0.04 -0.01 0.36 -0.51 4.01 3.81 1a8tA1 GLY 162 HA3 -0.05 0.03 0.21 -0.51 4.01 3.68 1a8tA1 GLY 163 H -0.60 0.31 -0.11 -0.55 8.43 7.49 1a8tA1 GLY 163 HA2 -0.76 0.07 0.10 -0.51 4.01 2.91 1a8tA1 GLY 163 HA3 -0.33 0.26 0.74 -0.51 4.01 4.16 1a8tA1 CYS 164 H -0.02 0.15 0.13 -0.55 8.50 8.22 1a8tA1 CYS 164 HA -0.08 0.15 0.66 -0.75 4.58 4.56 1a8tA1 CYS 164 HB2 0.16 -0.07 0.05 -0.04 2.97 3.06 1a8tA1 CYS 164 HB3 -1.23 0.05 0.14 -0.04 2.97 1.89 1a8tA1 MET 165 H -0.03 0.23 -0.42 -0.55 8.47 7.70 1a8tA1 MET 165 HA -0.13 -0.07 0.56 -0.75 4.52 4.12 1a8tA1 MET 165 HB2 0.18 -0.01 0.03 -0.04 2.15 2.31 1a8tA1 MET 165 HB3 -0.13 -0.06 0.00 -0.04 2.03 1.81 1a8tA1 MET 165 HG2 0.02 0.16 -0.07 -0.04 2.63 2.70 1a8tA1 MET 165 HG3 0.13 0.03 -0.35 -0.04 2.56 2.33 1a8tA1 MET 165 HE3 0.03 0.06 -0.22 -0.04 2.10 1.93 1a8tA1 LEU 166 H 0.05 0.15 -0.49 -0.55 8.37 7.54 1a8tA1 LEU 166 HA 0.15 0.16 0.60 -0.75 4.35 4.51 1a8tA1 LEU 166 HB2 0.02 0.04 -0.13 -0.04 1.64 1.52 1a8tA1 LEU 166 HB3 0.06 0.11 -0.19 -0.04 1.64 1.58 1a8tA1 LEU 166 HG 0.05 -0.04 -0.26 -0.04 1.64 1.35 1a8tA1 LEU 166 HD13 0.04 0.01 -0.23 -0.04 0.93 0.71 1a8tA1 LEU 166 HD23 0.10 0.02 -0.28 -0.04 0.89 0.69 1a8tA1 LYS 167 H 0.07 0.26 0.17 -0.55 8.42 8.37 1a8tA1 LYS 167 HA 0.05 0.15 0.82 -0.75 4.32 4.59 1a8tA1 LYS 167 HB2 0.02 0.09 -0.07 -0.04 1.87 1.87 1a8tA1 LYS 167 HB3 0.03 -0.09 0.07 -0.04 1.79 1.76 1a8tA1 LYS 167 HG2 0.04 -0.06 -0.25 -0.04 1.46 1.15 1a8tA1 LYS 167 HG3 -0.06 0.06 -0.11 -0.04 1.46 1.31 1a8tA1 LYS 167 HD2 -0.00 -0.09 -0.06 -0.04 1.69 1.49 1a8tA1 LYS 167 HD3 0.06 0.10 -0.31 -0.04 1.68 1.49 1a8tA1 LYS 167 HE2 0.24 -0.01 -0.17 -0.04 2.99 3.02 1a8tA1 LYS 167 HE3 -0.00 0.20 0.00 -0.04 2.99 3.15 1a8tA1 ASP 168 H 0.07 0.04 0.16 -0.55 8.40 8.12 1a8tA1 ASP 168 HA 0.07 0.24 0.38 -0.75 4.63 4.56 1a8tA1 ASP 168 HB2 0.05 -0.28 -0.33 -0.04 2.71 2.11 1a8tA1 ASP 168 HB3 0.02 -0.01 0.19 -0.04 2.70 2.85 1a8tA1 ASN 169 H -0.01 0.22 0.17 -0.55 8.53 8.37 1a8tA1 ASN 169 HA -0.42 0.13 0.29 -0.75 4.76 4.01 1a8tA1 ASN 169 HB2 -0.07 0.00 0.11 -0.04 2.88 2.89 1a8tA1 ASN 169 HB3 -0.12 0.06 -0.18 -0.04 2.79 2.51 1a8tA1 ASN 169 HD21 -0.08 -0.02 -0.02 -0.04 7.03 6.86 1a8tA1 ASN 169 HD22 -0.08 0.04 -0.00 -0.04 7.74 7.66 1a8tA1 GLN 170 H 0.01 -0.05 -0.28 -0.55 8.47 7.60 1a8tA1 GLN 170 HA -0.02 0.19 0.65 -0.75 4.36 4.43 1a8tA1 GLN 170 HB2 -0.01 -0.06 0.09 -0.04 2.15 2.13 1a8tA1 GLN 170 HB3 0.01 -0.02 -0.11 -0.04 2.02 1.86 1a8tA1 GLN 170 HG2 0.00 0.04 0.07 -0.04 2.40 2.46 1a8tA1 GLN 170 HG3 -0.01 0.03 0.04 -0.04 2.39 2.40 1a8tA1 GLN 170 HE21 -0.00 0.00 -0.00 -0.04 6.97 6.93 1a8tA1 GLN 170 HE22 0.00 0.02 0.01 -0.04 7.69 7.68 1a8tA1 THR 171 H 0.10 0.14 -0.19 -0.55 8.28 7.78 1a8tA1 THR 171 HA 0.04 0.11 0.72 -0.75 4.39 4.51 1a8tA1 THR 171 HB 0.04 0.09 -0.01 -0.04 4.32 4.41 1a8tA1 THR 171 HG23 0.00 -0.04 0.03 -0.04 1.22 1.18 1a8tA1 THR 172 H 0.02 0.13 0.09 -0.55 8.28 7.97 1a8tA1 THR 172 HA -0.07 0.24 0.73 -0.75 4.39 4.53 1a8tA1 THR 172 HB 0.00 0.00 0.14 -0.04 4.32 4.43 1a8tA1 THR 172 HG23 0.09 0.02 -0.19 -0.04 1.22 1.11 1a8tA1 SER 173 H -0.02 0.08 -0.07 -0.55 8.46 7.90 1a8tA1 SER 173 HA -0.01 0.17 0.74 -0.75 4.49 4.63 1a8tA1 SER 173 HB2 0.00 0.00 0.05 -0.04 3.95 3.97 1a8tA1 SER 173 HB3 -0.02 0.01 0.08 -0.04 3.93 3.96 1a8tA1 ILE 174 H -0.04 0.22 0.10 -0.55 8.25 7.99 1a8tA1 ILE 174 HA -0.05 0.17 0.51 -0.75 4.18 4.05 1a8tA1 ILE 174 HB -0.18 0.03 -0.09 -0.04 1.89 1.61 1a8tA1 ILE 174 HG12 -0.28 -0.02 -0.07 -0.04 1.49 1.08 1a8tA1 ILE 174 HG13 0.14 -0.01 0.04 -0.04 1.21 1.35 1a8tA1 ILE 174 HG23 -0.38 0.01 -0.07 -0.04 0.93 0.46 1a8tA1 ILE 174 HD13 -0.42 0.01 -0.11 -0.04 0.88 0.32 1a8tA1 GLY 175 H -0.03 -0.09 -0.50 -0.55 8.43 7.25 1a8tA1 GLY 175 HA2 -0.11 0.00 0.21 -0.51 4.01 3.60 1a8tA1 GLY 175 HA3 -0.16 0.03 0.30 -0.51 4.01 3.67 1a8tA1 ASN 176 H -0.23 0.15 0.17 -0.55 8.53 8.08 1a8tA1 ASN 176 HA 0.03 0.11 0.69 -0.75 4.76 4.83 1a8tA1 ASN 176 HB2 -0.83 0.04 0.05 -0.04 2.88 2.09 1a8tA1 ASN 176 HB3 -0.28 0.00 0.21 -0.04 2.79 2.68 1a8tA1 ASN 176 HD21 -0.21 -0.02 -0.03 -0.04 7.03 6.74 1a8tA1 ASN 176 HD22 -0.36 0.01 -0.00 -0.04 7.74 7.34 1a8tA1 ILE 177 H 0.07 0.22 0.03 -0.55 8.25 8.02 1a8tA1 ILE 177 HA -0.09 0.23 0.82 -0.75 4.18 4.39 1a8tA1 ILE 177 HB 0.02 -0.05 0.07 -0.04 1.89 1.90 1a8tA1 ILE 177 HG12 0.05 0.02 0.01 -0.04 1.49 1.54 1a8tA1 ILE 177 HG13 0.07 -0.00 0.10 -0.04 1.21 1.34 1a8tA1 ILE 177 HG23 -0.03 0.07 -0.35 -0.04 0.93 0.58 1a8tA1 ILE 177 HD13 -0.07 0.00 -0.02 -0.04 0.88 0.76 1a8tA1 SER 178 H -0.01 0.15 -0.11 -0.55 8.46 7.95 1a8tA1 SER 178 HA 0.07 0.22 0.76 -0.75 4.49 4.79 1a8tA1 SER 178 HB2 0.12 0.03 -0.01 -0.04 3.95 4.05 1a8tA1 SER 178 HB3 0.10 0.06 0.09 -0.04 3.93 4.14 1a8tA1 ASP 179 H -0.02 0.13 -0.01 -0.55 8.40 7.95 1a8tA1 ASP 179 HA 0.09 0.29 0.88 -0.75 4.63 5.14 1a8tA1 ASP 179 HB2 0.15 -0.05 0.18 -0.04 2.71 2.95 1a8tA1 ASP 179 HB3 0.29 -0.03 0.18 -0.04 2.70 3.10 1a8tA1 ALA 180 H -0.02 0.18 -0.47 -0.55 8.40 7.54 1a8tA1 ALA 180 HA -0.18 0.16 0.59 -0.75 4.34 4.15 1a8tA1 ALA 180 HB3 -0.10 0.05 -0.04 -0.04 1.41 1.28 1a8tA1 ASP 181 H -0.13 0.89 -0.04 -0.55 8.40 8.57 1a8tA1 ASP 181 HA 0.05 0.19 0.72 -0.75 4.63 4.85 1a8tA1 ASP 181 HB2 -0.01 -0.01 -0.19 -0.04 2.71 2.46 1a8tA1 ASP 181 HB3 0.02 0.00 -0.05 -0.04 2.70 2.63 1a8tA1 VAL 182 H 0.15 0.25 -0.23 -0.55 8.24 7.87 1a8tA1 VAL 182 HA 0.48 0.09 0.38 -0.75 4.13 4.33 1a8tA1 VAL 182 HB 0.19 -0.07 0.09 -0.04 2.12 2.29 1a8tA1 VAL 182 HG13 0.28 0.03 -0.07 -0.04 0.97 1.17 1a8tA1 VAL 182 HG23 0.20 0.03 -0.06 -0.04 0.95 1.07 1a8tA1 THR 183 H 0.13 0.13 -0.03 -0.55 8.28 7.96 1a8tA1 THR 183 HA 0.08 0.08 0.33 -0.75 4.39 4.12 1a8tA1 THR 183 HB 0.05 0.05 0.04 -0.04 4.32 4.43 1a8tA1 THR 183 HG23 0.07 -0.01 0.04 -0.04 1.22 1.29 1a8tA1 ALA 184 H 0.12 -0.07 -0.79 -0.55 8.40 7.12 1a8tA1 ALA 184 HA 0.08 0.12 0.62 -0.75 4.34 4.40 1a8tA1 ALA 184 HB3 0.07 0.01 -0.05 -0.04 1.41 1.39 1a8tA1 TRP 185 H 0.33 0.39 0.13 -0.55 7.97 8.26 1a8tA1 TRP 185 HA -0.01 0.29 0.63 -0.75 4.62 4.78 1a8tA1 TRP 185 HB2 0.00 0.07 0.13 -0.04 3.23 3.38 1a8tA1 TRP 185 HB3 -0.00 0.16 0.21 -0.04 3.23 3.56 1a8tA1 TRP 185 HD1 -0.01 -0.12 -0.09 -0.04 7.22 6.96 1a8tA1 TRP 185 HE1 -0.01 0.36 0.10 -0.04 10.20 10.60 1a8tA1 TRP 185 HE3 -0.02 -0.04 -0.18 -0.04 7.59 7.31 1a8tA1 TRP 185 HZ2 -0.02 0.20 -0.06 -0.04 7.44 7.51 1a8tA1 TRP 185 HZ3 -0.09 0.01 -0.11 -0.04 7.13 6.91 1a8tA1 TRP 185 HH2 -0.02 0.11 -0.06 -0.04 7.19 7.18 1a8tA1 PRO 186 HA -0.09 -0.01 0.37 -0.51 4.44 4.20 1a8tA1 PRO 186 HB2 0.02 0.08 -0.04 -0.04 2.28 2.30 1a8tA1 PRO 186 HB3 -0.05 -0.00 0.05 -0.04 2.02 1.97 1a8tA1 PRO 186 HG2 0.04 0.07 0.02 -0.04 2.03 2.12 1a8tA1 PRO 186 HG3 -0.09 -0.05 0.03 -0.04 2.03 1.88 1a8tA1 PRO 186 HD2 0.20 0.12 -0.20 -0.04 3.68 3.76 1a8tA1 PRO 186 HD3 0.24 -0.05 0.21 -0.04 3.65 4.01 1a8tA1 LYS 187 H 0.08 0.31 -0.71 -0.55 8.42 7.54 1a8tA1 LYS 187 HA 0.01 0.04 0.61 -0.75 4.32 4.23 1a8tA1 LYS 187 HB2 0.04 0.20 0.04 -0.04 1.87 2.11 1a8tA1 LYS 187 HB3 0.01 -0.03 0.08 -0.04 1.79 1.81 1a8tA1 LYS 187 HG2 0.01 -0.02 0.00 -0.04 1.46 1.41 1a8tA1 LYS 187 HG3 0.01 -0.03 -0.13 -0.04 1.46 1.27 1a8tA1 LYS 187 HD2 0.03 -0.07 -0.07 -0.04 1.69 1.54 1a8tA1 LYS 187 HD3 0.04 0.10 0.05 -0.04 1.68 1.83 1a8tA1 LYS 187 HE2 0.02 0.04 0.02 -0.04 2.99 3.04 1a8tA1 LYS 187 HE3 0.02 -0.04 -0.00 -0.04 2.99 2.93 1a8tA1 THR 188 H 0.12 1.12 -0.03 -0.55 8.28 8.94 1a8tA1 THR 188 HA -0.00 0.16 0.58 -0.75 4.39 4.37 1a8tA1 THR 188 HB 0.19 0.17 0.27 -0.04 4.32 4.91 1a8tA1 THR 188 HG23 0.03 -0.04 -0.26 -0.04 1.22 0.91 1a8tA1 LEU 189 H 0.17 0.36 -0.04 -0.55 8.37 8.31 1a8tA1 LEU 189 HA 0.08 -0.03 0.08 -0.75 4.35 3.73 1a8tA1 LEU 189 HB2 0.02 0.10 -0.01 -0.04 1.64 1.71 1a8tA1 LEU 189 HB3 0.05 -0.04 -0.04 -0.04 1.64 1.58 1a8tA1 LEU 189 HG 0.32 -0.00 0.00 -0.04 1.64 1.92 1a8tA1 LEU 189 HD13 -0.25 0.00 -0.16 -0.04 0.93 0.48 1a8tA1 LEU 189 HD23 0.30 0.02 -0.16 -0.04 0.89 1.02 1a8tA1 ASP 190 H 0.01 0.26 -0.50 -0.55 8.40 7.63 1a8tA1 ASP 190 HA -0.02 -0.02 0.30 -0.75 4.63 4.14 1a8tA1 ASP 190 HB2 -0.01 0.05 0.12 -0.04 2.71 2.82 1a8tA1 ASP 190 HB3 -0.03 0.08 -0.00 -0.04 2.70 2.72 1a8tA1 LYS 191 H -0.03 0.46 -0.20 -0.55 8.42 8.10 1a8tA1 LYS 191 HA -0.10 -0.03 0.38 -0.75 4.32 3.81 1a8tA1 LYS 191 HB2 -0.06 0.09 0.26 -0.04 1.87 2.12 1a8tA1 LYS 191 HB3 -0.11 -0.10 0.09 -0.04 1.79 1.62 1a8tA1 LYS 191 HG2 -0.06 -0.11 0.10 -0.04 1.46 1.35 1a8tA1 LYS 191 HG3 -0.04 0.16 0.23 -0.04 1.46 1.77 1a8tA1 LYS 191 HD2 -0.04 0.07 0.22 -0.04 1.69 1.90 1a8tA1 LYS 191 HD3 -0.06 -0.04 0.16 -0.04 1.68 1.69 1a8tA1 LYS 191 HE2 -0.03 -0.09 0.06 -0.04 2.99 2.88 1a8tA1 LYS 191 HE3 -0.03 -0.05 0.07 -0.04 2.99 2.94 1a8tA1 VAL 192 H -0.03 0.58 -0.16 -0.55 8.24 8.09 1a8tA1 VAL 192 HA -0.09 -0.07 0.24 -0.75 4.13 3.45 1a8tA1 VAL 192 HB 0.06 0.11 -0.06 -0.04 2.12 2.19 1a8tA1 VAL 192 HG13 0.23 -0.03 -0.12 -0.04 0.97 1.01 1a8tA1 VAL 192 HG23 0.06 0.06 -0.30 -0.04 0.95 0.73 1a8tA1 LYS 193 H -0.04 0.77 -0.21 -0.55 8.42 8.39 1a8tA1 LYS 193 HA -0.01 0.01 0.29 -0.75 4.32 3.86 1a8tA1 LYS 193 HB2 -0.01 -0.05 0.11 -0.04 1.87 1.87 1a8tA1 LYS 193 HB3 -0.01 -0.04 0.03 -0.04 1.79 1.73 1a8tA1 LYS 193 HG2 -0.05 0.11 -0.17 -0.04 1.46 1.31 1a8tA1 LYS 193 HG3 -0.03 -0.05 -0.05 -0.04 1.46 1.29 1a8tA1 LYS 193 HD2 -0.02 0.03 -0.08 -0.04 1.69 1.58 1a8tA1 LYS 193 HD3 -0.03 -0.01 -0.03 -0.04 1.68 1.57 1a8tA1 LYS 193 HE2 -0.01 0.01 -0.00 -0.04 2.99 2.94 1a8tA1 LYS 193 HE3 -0.01 -0.08 -0.10 -0.04 2.99 2.76 1a8tA1 ALA 194 H -0.14 0.52 -0.24 -0.55 8.40 7.99 1a8tA1 ALA 194 HA -0.13 0.02 0.42 -0.75 4.34 3.90 1a8tA1 ALA 194 HB3 -0.14 0.01 0.12 -0.04 1.41 1.36 1a8tA1 LYS 195 H -0.46 0.40 -0.10 -0.55 8.42 7.70 1a8tA1 LYS 195 HA -0.51 0.06 0.52 -0.75 4.32 3.64 1a8tA1 LYS 195 HB2 -0.67 0.03 0.01 -0.04 1.87 1.19 1a8tA1 LYS 195 HB3 -1.81 0.02 -0.02 -0.04 1.79 -0.06 1a8tA1 LYS 195 HG2 -1.40 -0.04 -0.13 -0.04 1.46 -0.16 1a8tA1 LYS 195 HG3 -0.89 -0.01 -0.03 -0.04 1.46 0.49 1a8tA1 LYS 195 HD2 -0.42 0.02 -0.04 -0.04 1.69 1.21 1a8tA1 LYS 195 HD3 -0.52 -0.01 -0.08 -0.04 1.68 1.03 1a8tA1 LYS 195 HE2 -0.35 -0.02 -0.05 -0.04 2.99 2.53 1a8tA1 LYS 195 HE3 -0.75 -0.02 -0.07 -0.04 2.99 2.10 1a8tA1 PHE 196 H -0.61 0.38 -0.23 -0.55 8.34 7.33 1a8tA1 PHE 196 HA -0.56 0.18 0.85 -0.75 4.62 4.33 1a8tA1 PHE 196 HB2 -0.30 0.05 0.10 -0.04 3.15 2.95 1a8tA1 PHE 196 HB3 -0.87 -0.07 0.03 -0.04 3.06 2.11 1a8tA1 PHE 196 HD2 -1.11 0.11 -0.11 -0.04 7.28 6.12 1a8tA1 PHE 196 HE2 -0.44 -0.02 -0.14 -0.04 7.38 6.74 1a8tA1 PHE 196 HZ -0.39 -0.02 -0.18 -0.04 7.32 6.69 1a8tA1 PRO 197 HA -0.03 0.11 0.47 -0.51 4.44 4.48 1a8tA1 PRO 197 HB2 -0.04 -0.05 -0.03 -0.04 2.28 2.12 1a8tA1 PRO 197 HB3 -0.07 0.10 0.11 -0.04 2.02 2.12 1a8tA1 PRO 197 HG2 -0.06 -0.07 -0.06 -0.04 2.03 1.80 1a8tA1 PRO 197 HG3 -0.09 0.07 -0.00 -0.04 2.03 1.96 1a8tA1 PRO 197 HD2 -0.25 0.31 -0.74 -0.04 3.68 2.97 1a8tA1 PRO 197 HD3 -0.22 0.34 -0.57 -0.04 3.65 3.16 1a8tA1 SER 198 H -0.01 0.05 -0.69 -0.55 8.46 7.26 1a8tA1 SER 198 HA 0.05 0.16 0.59 -0.75 4.49 4.54 1a8tA1 SER 198 HB2 0.13 -0.01 0.10 -0.04 3.95 4.14 1a8tA1 SER 198 HB3 0.05 0.00 -0.03 -0.04 3.93 3.91 1a8tA1 ALA 199 H 0.11 0.38 -0.31 -0.55 8.40 8.04 1a8tA1 ALA 199 HA 0.53 0.04 0.55 -0.75 4.34 4.70 1a8tA1 ALA 199 HB3 0.23 -0.00 -0.06 -0.04 1.41 1.53 1a8tA1 ARG 200 H 0.14 0.47 0.39 -0.55 8.46 8.91 1a8tA1 ARG 200 HA -0.10 0.08 0.70 -0.75 4.34 4.26 1a8tA1 ARG 200 HB2 -0.05 0.05 0.16 -0.04 1.90 2.01 1a8tA1 ARG 200 HB3 -0.35 -0.04 0.11 -0.04 1.80 1.48 1a8tA1 ARG 200 HG2 0.01 0.02 -0.20 -0.04 1.67 1.45 1a8tA1 ARG 200 HG3 0.03 0.02 0.05 -0.04 1.67 1.73 1a8tA1 ARG 200 HD2 -0.03 -0.01 0.03 -0.04 3.22 3.17 1a8tA1 ARG 200 HD3 -0.08 -0.03 0.03 -0.04 3.22 3.10 1a8tA1 TYR 201 H 0.15 0.36 0.25 -0.55 8.29 8.50 1a8tA1 TYR 201 HA 0.08 0.45 1.04 -0.75 4.56 5.38 1a8tA1 TYR 201 HB2 -0.05 -0.09 0.11 -0.04 3.06 2.99 1a8tA1 TYR 201 HB3 -0.09 -0.07 0.02 -0.04 2.98 2.80 1a8tA1 TYR 201 HD2 0.04 -0.00 0.01 -0.04 7.15 7.15 1a8tA1 TYR 201 HE2 0.09 0.00 -0.00 -0.04 6.85 6.90 1a8tA1 VAL 202 H 0.20 0.34 -0.16 -0.55 8.24 8.07 1a8tA1 VAL 202 HA 0.15 0.25 0.82 -0.75 4.13 4.59 1a8tA1 VAL 202 HB 0.11 0.13 0.07 -0.04 2.12 2.38 1a8tA1 VAL 202 HG13 0.08 -0.04 -0.13 -0.04 0.97 0.85 1a8tA1 VAL 202 HG23 0.11 -0.01 -0.42 -0.04 0.95 0.59 1a8tA1 VAL 203 H 0.16 0.40 0.19 -0.55 8.24 8.44 1a8tA1 VAL 203 HA 0.20 0.01 0.68 -0.75 4.13 4.26 1a8tA1 VAL 203 HB 0.26 -0.00 0.15 -0.04 2.12 2.49 1a8tA1 VAL 203 HG13 0.35 -0.02 -0.26 -0.04 0.97 1.00 1a8tA1 VAL 203 HG23 0.05 -0.00 -0.02 -0.04 0.95 0.94 1a8tA1 PRO 204 HA -0.05 0.12 0.46 -0.51 4.44 4.46 1a8tA1 PRO 204 HB2 0.05 0.08 -0.13 -0.04 2.28 2.24 1a8tA1 PRO 204 HB3 0.04 0.07 -0.25 -0.04 2.02 1.85 1a8tA1 PRO 204 HG2 0.07 0.13 -0.30 -0.04 2.03 1.89 1a8tA1 PRO 204 HG3 0.08 0.03 -0.25 -0.04 2.03 1.84 1a8tA1 PRO 204 HD2 0.11 0.19 -0.24 -0.04 3.68 3.70 1a8tA1 PRO 204 HD3 0.16 -0.02 0.11 -0.04 3.65 3.86 1a8tA1 GLY 205 H -0.04 0.45 0.01 -0.55 8.43 8.31 1a8tA1 GLY 205 HA2 -0.13 0.14 0.50 -0.51 4.01 4.01 1a8tA1 GLY 205 HA3 -0.14 -0.11 0.00 -0.51 4.01 3.26 1a8tA1 HIS 206 H 0.05 0.33 -0.12 -0.55 8.41 8.13 1a8tA1 HIS 206 HA -0.03 0.12 0.39 -0.75 4.63 4.37 1a8tA1 HIS 206 HB2 -0.06 -0.09 -0.07 -0.04 3.26 3.01 1a8tA1 HIS 206 HB3 -0.05 0.14 0.20 -0.04 3.20 3.45 1a8tA1 HIS 206 HD2 -0.15 -0.11 -0.30 -0.04 6.97 6.37 1a8tA1 HIS 206 HE1 -0.10 -0.10 -0.03 -0.04 7.75 7.47 1a8tA1 GLY 207 H 0.07 0.15 0.03 -0.55 8.43 8.14 1a8tA1 GLY 207 HA2 0.04 -0.01 0.35 -0.51 4.01 3.87 1a8tA1 GLY 207 HA3 0.05 0.07 0.72 -0.51 4.01 4.34 1a8tA1 ASN 208 H 0.01 0.02 0.15 -0.55 8.53 8.17 1a8tA1 ASN 208 HA 0.03 0.10 0.59 -0.75 4.76 4.72 1a8tA1 ASN 208 HB2 -0.12 0.12 0.08 -0.04 2.88 2.92 1a8tA1 ASN 208 HB3 -0.04 0.02 0.06 -0.04 2.79 2.79 1a8tA1 ASN 208 HD21 -0.01 -0.01 0.06 -0.04 7.03 7.03 1a8tA1 ASN 208 HD22 -0.01 0.03 0.04 -0.04 7.74 7.76 1a8tA1 TYR 209 H 0.09 0.08 0.12 -0.55 8.29 8.03 1a8tA1 TYR 209 HA 0.06 0.08 0.48 -0.75 4.56 4.43 1a8tA1 TYR 209 HB2 0.11 -0.07 0.10 -0.04 3.06 3.16 1a8tA1 TYR 209 HB3 0.05 0.02 0.11 -0.04 2.98 3.12 1a8tA1 TYR 209 HD2 0.11 0.04 -0.07 -0.04 7.15 7.19 1a8tA1 TYR 209 HE2 0.13 0.05 -0.06 -0.04 6.85 6.92 1a8tA1 GLY 210 H 0.34 0.19 0.06 -0.55 8.43 8.47 1a8tA1 GLY 210 HA2 0.14 0.11 0.50 -0.51 4.01 4.25 1a8tA1 GLY 210 HA3 0.09 -0.08 0.46 -0.51 4.01 3.98 1a8tA1 GLY 211 H 0.05 -0.01 0.18 -0.55 8.43 8.11 1a8tA1 GLY 211 HA2 0.02 0.44 0.79 -0.51 4.01 4.74 1a8tA1 GLY 211 HA3 0.01 0.03 0.44 -0.51 4.01 3.97 1a8tA1 THR 212 H 0.02 0.30 0.14 -0.55 8.28 8.19 1a8tA1 THR 212 HA 0.05 0.17 0.66 -0.75 4.39 4.52 1a8tA1 THR 212 HB 0.03 0.01 0.20 -0.04 4.32 4.52 1a8tA1 THR 212 HG23 0.06 0.06 -0.03 -0.04 1.22 1.26 1a8tA1 GLU 213 H 0.02 0.00 -0.41 -0.55 8.60 7.66 1a8tA1 GLU 213 HA 0.02 0.13 0.60 -0.75 4.29 4.28 1a8tA1 GLU 213 HB2 -0.02 0.05 -0.07 -0.04 2.09 2.01 1a8tA1 GLU 213 HB3 -0.01 0.09 0.05 -0.04 1.99 2.08 1a8tA1 GLU 213 HG2 -0.00 0.13 -0.00 -0.04 2.34 2.42 1a8tA1 GLU 213 HG3 0.01 0.00 0.06 -0.04 2.34 2.37 1a8tA1 LEU 214 H 0.04 0.21 -0.18 -0.55 8.37 7.90 1a8tA1 LEU 214 HA 0.08 0.09 0.26 -0.75 4.35 4.03 1a8tA1 LEU 214 HB2 0.07 0.08 0.03 -0.04 1.64 1.77 1a8tA1 LEU 214 HB3 0.08 0.11 0.03 -0.04 1.64 1.82 1a8tA1 LEU 214 HG 0.08 0.09 0.12 -0.04 1.64 1.89 1a8tA1 LEU 214 HD13 0.09 0.08 -0.11 -0.04 0.93 0.95 1a8tA1 LEU 214 HD23 0.04 -0.03 0.02 -0.04 0.89 0.88 1a8tA1 ILE 215 H 0.05 0.15 -0.70 -0.55 8.25 7.20 1a8tA1 ILE 215 HA 0.05 0.06 0.33 -0.75 4.18 3.87 1a8tA1 ILE 215 HB 0.03 0.20 0.08 -0.04 1.89 2.16 1a8tA1 ILE 215 HG12 0.07 0.02 -0.14 -0.04 1.49 1.40 1a8tA1 ILE 215 HG13 0.06 -0.10 -0.16 -0.04 1.21 0.98 1a8tA1 ILE 215 HG23 0.02 -0.00 -0.18 -0.04 0.93 0.72 1a8tA1 ILE 215 HD13 0.06 -0.00 -0.04 -0.04 0.88 0.86 1a8tA1 GLU 216 H 0.03 0.23 -0.08 -0.55 8.60 8.24 1a8tA1 GLU 216 HA -0.01 0.03 0.22 -0.75 4.29 3.78 1a8tA1 GLU 216 HB2 0.02 0.05 -0.01 -0.04 2.09 2.11 1a8tA1 GLU 216 HB3 0.00 -0.00 0.10 -0.04 1.99 2.05 1a8tA1 GLU 216 HG2 0.00 0.03 0.06 -0.04 2.34 2.38 1a8tA1 GLU 216 HG3 0.02 -0.01 0.22 -0.04 2.34 2.52 1a8tA1 HIS 217 H 0.11 0.36 -0.69 -0.55 8.41 7.64 1a8tA1 HIS 217 HA -0.04 0.06 0.49 -0.75 4.63 4.39 1a8tA1 HIS 217 HB2 -0.01 0.04 0.00 -0.04 3.26 3.26 1a8tA1 HIS 217 HB3 -0.02 0.11 -0.00 -0.04 3.20 3.25 1a8tA1 HIS 217 HD2 -0.01 0.20 -0.26 -0.04 6.97 6.85 1a8tA1 HIS 217 HE1 -0.02 -0.05 -0.03 -0.04 7.75 7.61 1a8tA1 THR 218 H -0.00 0.49 -0.07 -0.55 8.28 8.14 1a8tA1 THR 218 HA -0.25 0.04 0.36 -0.75 4.39 3.78 1a8tA1 THR 218 HB -0.07 0.04 0.04 -0.04 4.32 4.28 1a8tA1 THR 218 HG23 -0.10 0.09 0.04 -0.04 1.22 1.22 1a8tA1 LYS 219 H -0.11 0.46 -0.23 -0.55 8.42 7.98 1a8tA1 LYS 219 HA -0.30 -0.00 0.33 -0.75 4.32 3.60 1a8tA1 LYS 219 HB2 -0.08 0.11 0.05 -0.04 1.87 1.90 1a8tA1 LYS 219 HB3 -0.09 0.07 0.01 -0.04 1.79 1.75 1a8tA1 LYS 219 HG2 -0.09 -0.04 -0.05 -0.04 1.46 1.23 1a8tA1 LYS 219 HG3 -0.10 0.02 0.08 -0.04 1.46 1.41 1a8tA1 LYS 219 HD2 -0.04 -0.03 -0.07 -0.04 1.69 1.51 1a8tA1 LYS 219 HD3 -0.04 0.01 -0.05 -0.04 1.68 1.55 1a8tA1 LYS 219 HE2 -0.04 -0.03 -0.05 -0.04 2.99 2.84 1a8tA1 LYS 219 HE3 -0.03 0.06 -0.02 -0.04 2.99 2.95 1a8tA1 GLN 220 H -0.13 0.36 -0.37 -0.55 8.47 7.79 1a8tA1 GLN 220 HA -0.09 -0.02 0.35 -0.75 4.36 3.84 1a8tA1 GLN 220 HB2 -0.05 0.10 0.16 -0.04 2.15 2.31 1a8tA1 GLN 220 HB3 -0.15 0.21 0.20 -0.04 2.02 2.24 1a8tA1 GLN 220 HG2 -0.07 0.01 -0.06 -0.04 2.40 2.24 1a8tA1 GLN 220 HG3 -0.05 -0.07 -0.01 -0.04 2.39 2.23 1a8tA1 GLN 220 HE21 0.02 -0.01 -0.01 -0.04 6.97 6.93 1a8tA1 GLN 220 HE22 -0.00 -0.02 -0.02 -0.04 7.69 7.61 1a8tA1 ILE 221 H -0.29 0.52 -0.05 -0.55 8.25 7.88 1a8tA1 ILE 221 HA -0.16 0.01 0.21 -0.75 4.18 3.48 1a8tA1 ILE 221 HB -0.36 0.14 0.07 -0.04 1.89 1.71 1a8tA1 ILE 221 HG12 -0.36 -0.07 -0.05 -0.04 1.49 0.97 1a8tA1 ILE 221 HG13 -0.49 0.47 0.21 -0.04 1.21 1.35 1a8tA1 ILE 221 HG23 -0.18 0.02 -0.46 -0.04 0.93 0.26 1a8tA1 ILE 221 HD13 -0.26 -0.00 -0.11 -0.04 0.88 0.46 1a8tA1 VAL 222 H -0.42 0.61 -0.27 -0.55 8.24 7.60 1a8tA1 VAL 222 HA -0.29 -0.08 0.43 -0.75 4.13 3.42 1a8tA1 VAL 222 HB -0.40 0.12 0.14 -0.04 2.12 1.94 1a8tA1 VAL 222 HG13 -0.46 -0.05 0.01 -0.04 0.97 0.44 1a8tA1 VAL 222 HG23 -1.17 0.21 0.05 -0.04 0.95 -0.00 1a8tA1 ASN 223 H -0.15 0.73 0.19 -0.55 8.53 8.75 1a8tA1 ASN 223 HA -0.04 -0.07 0.47 -0.75 4.76 4.36 1a8tA1 ASN 223 HB2 -0.07 0.07 0.16 -0.04 2.88 3.00 1a8tA1 ASN 223 HB3 -0.04 -0.08 0.04 -0.04 2.79 2.68 1a8tA1 ASN 223 HD21 -0.06 -0.04 -0.06 -0.04 7.03 6.82 1a8tA1 ASN 223 HD22 -0.07 -0.02 -0.11 -0.04 7.74 7.50 1a8tA1 GLN 224 H -0.06 0.70 -0.18 -0.55 8.47 8.38 1a8tA1 GLN 224 HA -0.02 -0.02 0.29 -0.75 4.36 3.86 1a8tA1 GLN 224 HB2 -0.03 0.17 -0.00 -0.04 2.15 2.25 1a8tA1 GLN 224 HB3 -0.01 -0.04 -0.05 -0.04 2.02 1.88 1a8tA1 GLN 224 HG2 -0.02 -0.03 -0.04 -0.04 2.40 2.27 1a8tA1 GLN 224 HG3 -0.05 -0.02 -0.13 -0.04 2.39 2.16 1a8tA1 GLN 224 HE21 -0.01 -0.02 -0.02 -0.04 6.97 6.87 1a8tA1 GLN 224 HE22 -0.01 0.01 -0.04 -0.04 7.69 7.61 1a8tA1 TYR 225 H 0.08 0.48 -0.31 -0.55 8.29 7.98 1a8tA1 TYR 225 HA -0.02 0.11 0.56 -0.75 4.56 4.46 1a8tA1 TYR 225 HB2 -0.03 -0.04 0.02 -0.04 3.06 2.96 1a8tA1 TYR 225 HB3 -0.06 0.10 0.11 -0.04 2.98 3.09 1a8tA1 TYR 225 HD2 0.01 0.03 -0.16 -0.04 7.15 6.99 1a8tA1 TYR 225 HE2 0.05 -0.04 -0.06 -0.04 6.85 6.77 1a8tA1 ILE 226 H 0.11 0.81 0.14 -0.55 8.25 8.75 1a8tA1 ILE 226 HA -0.02 0.02 0.50 -0.75 4.18 3.92 1a8tA1 ILE 226 HB 0.02 -0.06 0.05 -0.04 1.89 1.85 1a8tA1 ILE 226 HG12 0.00 0.11 0.42 -0.04 1.49 1.98 1a8tA1 ILE 226 HG13 -0.00 -0.01 0.12 -0.04 1.21 1.28 1a8tA1 ILE 226 HG23 0.13 0.04 -0.05 -0.04 0.93 1.00 1a8tA1 ILE 226 HD13 -0.00 -0.01 -0.04 -0.04 0.88 0.79 1a8tA1 GLU 227 H -0.02 0.73 0.16 -0.55 8.60 8.93 1a8tA1 GLU 227 HA -0.03 -0.08 0.23 -0.75 4.29 3.66 1a8tA1 GLU 227 HB2 -0.02 -0.08 0.11 -0.04 2.09 2.06 1a8tA1 GLU 227 HB3 -0.02 0.13 0.01 -0.04 1.99 2.06 1a8tA1 GLU 227 HG2 -0.02 0.01 -0.07 -0.04 2.34 2.22 1a8tA1 GLU 227 HG3 -0.02 -0.03 0.18 -0.04 2.34 2.43 1a8tA1 SER 228 H -0.08 0.11 -1.34 -0.55 8.46 6.61 1a8tA1 SER 228 HA -0.05 0.10 0.81 -0.75 4.49 4.59 1a8tA1 SER 228 HB2 -0.03 0.24 0.16 -0.04 3.95 4.28 1a8tA1 SER 228 HB3 -0.08 -0.03 0.14 -0.04 3.93 3.91 1a8tA1 THR 229 H -0.14 0.39 0.11 -0.55 8.28 8.09 1a8tA1 THR 229 HA -0.15 0.18 0.95 -0.75 4.39 4.62 1a8tA1 THR 229 HB -0.26 -0.09 0.12 -0.04 4.32 4.05 1a8tA1 THR 229 HG23 -0.92 0.30 -0.02 -0.04 1.22 0.54 1a8tA1 SER 230 H -0.09 0.50 0.17 -0.55 8.46 8.49 1a8tA1 SER 230 HA -0.04 0.18 0.60 -0.75 4.49 4.47 1a8tA1 SER 230 HB2 -0.03 0.10 -0.02 -0.04 3.95 3.96 1a8tA1 SER 230 HB3 -0.02 -0.02 0.03 -0.04 3.93 3.88