============================================================================= 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 19 0.840 32.953 -5.127 6.218 -99.200 -91.000 TYR 21 0.840 34.987 -3.732 -4.689 -99.200 -91.000 TRP 30 1.040 46.465 -3.062 -20.099 -99.200 -91.000 TRP6 30 1.020 48.346 -1.765 -19.515 -99.200 -91.000 HIS 44 0.900 20.839 -2.900 10.107 -99.200 -91.000 TRP 64 1.040 29.114 -10.925 0.535 -99.200 -91.000 TRP6 64 1.020 29.987 -9.070 1.707 -99.200 -91.000 HIS 70 0.900 22.457 -9.038 8.158 -99.200 -91.000 PHE 76 1.000 29.480 3.773 -7.818 -99.200 -91.000 HIS 80 0.900 40.194 6.271 -12.254 -99.200 -91.000 TRP 81 1.040 37.461 8.545 -17.629 -99.200 -91.000 TRP6 81 1.020 37.706 6.904 -19.300 -99.200 -91.000 HIS 82 0.900 41.048 5.295 -16.367 -99.200 -91.000 TYR 91 0.840 23.003 -4.931 -9.960 -99.200 -91.000 TYR 100 0.840 25.430 11.607 -3.791 -99.200 -91.000 HIS 119 0.900 23.170 12.721 -6.715 -99.200 -91.000 PHE 121 1.000 32.883 15.668 -5.923 -99.200 -91.000 TYR 137 0.840 38.115 16.521 1.056 -99.200 -91.000 TYR 138 0.840 39.743 17.244 -9.550 -99.200 -91.000 HIS 143 0.900 44.884 6.069 -13.181 -99.200 -91.000 TRP 151 1.040 38.980 12.660 6.079 -99.200 -91.000 TRP6 151 1.020 40.476 11.017 6.882 -99.200 -91.000 PHE 159 1.000 38.696 3.752 -3.192 -99.200 -91.000 TRP 183 1.040 49.760 10.856 -9.764 -99.200 -91.000 TRP6 183 1.020 50.046 9.230 -11.455 -99.200 -91.000 PHE 194 1.000 42.168 13.781 3.199 -99.200 -91.000 TYR 199 0.840 43.860 -0.109 8.328 -99.200 -91.000 HIS 204 0.900 43.932 -1.193 -10.098 -99.200 -91.000 TYR 207 0.840 44.750 -3.225 4.336 -99.200 -91.000 HIS 215 0.900 55.708 2.808 -3.504 -99.200 -91.000 TYR 223 0.840 56.514 8.607 -17.163 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a8tB1 LYS 3 HA 0.03 -0.07 0.23 -0.75 4.32 3.77 1a8tB1 LYS 3 HB2 0.08 -0.02 0.02 -0.04 1.87 1.91 1a8tB1 LYS 3 HB3 0.05 -0.02 0.02 -0.04 1.79 1.80 1a8tB1 SER 4 H 0.03 0.13 0.11 -0.55 8.46 8.19 1a8tB1 SER 4 HA 0.02 0.47 1.26 -0.75 4.49 5.50 1a8tB1 SER 4 HB2 0.02 -0.05 0.10 -0.04 3.95 3.98 1a8tB1 SER 4 HB3 0.00 -0.07 -0.08 -0.04 3.93 3.74 1a8tB1 VAL 5 H -0.01 0.43 0.27 -0.55 8.24 8.38 1a8tB1 VAL 5 HA -0.01 0.14 0.85 -0.75 4.13 4.37 1a8tB1 VAL 5 HB 0.01 0.02 -0.02 -0.04 2.12 2.09 1a8tB1 VAL 5 HG13 0.04 0.01 -0.23 -0.04 0.97 0.75 1a8tB1 VAL 5 HG23 0.03 0.01 -0.18 -0.04 0.95 0.77 1a8tB1 LYS 6 H -0.03 0.16 0.13 -0.55 8.42 8.12 1a8tB1 LYS 6 HA -0.13 0.04 0.88 -0.75 4.32 4.36 1a8tB1 LYS 6 HB2 -0.04 -0.07 0.16 -0.04 1.87 1.89 1a8tB1 LYS 6 HB3 -0.05 0.33 0.09 -0.04 1.79 2.12 1a8tB1 LYS 6 HG2 -0.08 0.24 -0.15 -0.04 1.46 1.43 1a8tB1 LYS 6 HG3 -0.06 -0.15 -0.08 -0.04 1.46 1.14 1a8tB1 LYS 6 HD2 -0.02 -0.02 -0.02 -0.04 1.69 1.58 1a8tB1 LYS 6 HD3 -0.03 0.08 -0.09 -0.04 1.68 1.59 1a8tB1 LYS 6 HE2 -0.03 -0.09 -0.30 -0.04 2.99 2.53 1a8tB1 LYS 6 HE3 -0.03 -0.06 -0.18 -0.04 2.99 2.68 1a8tB1 ILE 7 H -0.29 0.19 0.24 -0.55 8.25 7.83 1a8tB1 ILE 7 HA -0.19 0.03 0.32 -0.75 4.18 3.59 1a8tB1 ILE 7 HB -0.41 0.01 0.07 -0.04 1.89 1.52 1a8tB1 ILE 7 HG12 -1.69 0.02 -0.03 -0.04 1.49 -0.25 1a8tB1 ILE 7 HG13 -1.49 0.03 0.01 -0.04 1.21 -0.28 1a8tB1 ILE 7 HG23 -0.18 -0.02 -0.32 -0.04 0.93 0.37 1a8tB1 ILE 7 HD13 -1.48 -0.01 -0.13 -0.04 0.88 -0.78 1a8tB1 SER 8 H -0.13 0.20 -0.14 -0.55 8.46 7.84 1a8tB1 SER 8 HA -0.04 0.22 0.68 -0.75 4.49 4.60 1a8tB1 SER 8 HB2 -0.08 0.10 -0.14 -0.04 3.95 3.80 1a8tB1 SER 8 HB3 -0.09 -0.04 -0.03 -0.04 3.93 3.74 1a8tB1 ASP 9 H -0.03 0.11 0.14 -0.55 8.40 8.07 1a8tB1 ASP 9 HA -0.02 0.23 0.68 -0.75 4.63 4.77 1a8tB1 ASP 9 HB2 -0.01 -0.05 0.06 -0.04 2.71 2.66 1a8tB1 ASP 9 HB3 -0.01 0.03 -0.04 -0.04 2.70 2.64 1a8tB1 ASP 10 H -0.03 -0.01 -0.02 -0.55 8.40 7.79 1a8tB1 ASP 10 HA -0.01 0.26 0.83 -0.75 4.63 4.95 1a8tB1 ASP 10 HB2 -0.01 0.07 0.35 -0.04 2.71 3.08 1a8tB1 ASP 10 HB3 -0.00 0.04 0.11 -0.04 2.70 2.81 1a8tB1 ILE 11 H -0.06 0.26 -0.34 -0.55 8.25 7.56 1a8tB1 ILE 11 HA -0.03 0.35 0.84 -0.75 4.18 4.59 1a8tB1 ILE 11 HB -0.15 -0.16 0.02 -0.04 1.89 1.57 1a8tB1 ILE 11 HG12 -0.05 0.13 0.08 -0.04 1.49 1.61 1a8tB1 ILE 11 HG13 -0.07 -0.17 -0.43 -0.04 1.21 0.50 1a8tB1 ILE 11 HG23 -0.20 0.03 -0.17 -0.04 0.93 0.55 1a8tB1 ILE 11 HD13 -0.13 -0.01 -0.07 -0.04 0.88 0.63 1a8tB1 SER 12 H -0.03 0.38 0.28 -0.55 8.46 8.54 1a8tB1 SER 12 HA -0.11 0.13 0.73 -0.75 4.49 4.49 1a8tB1 SER 12 HB2 -0.04 0.03 -0.07 -0.04 3.95 3.83 1a8tB1 SER 12 HB3 -0.03 -0.00 0.07 -0.04 3.93 3.92 1a8tB1 ILE 13 H -0.11 0.23 0.11 -0.55 8.25 7.93 1a8tB1 ILE 13 HA -0.10 0.31 1.00 -0.75 4.18 4.64 1a8tB1 ILE 13 HB -0.37 0.05 0.11 -0.04 1.89 1.64 1a8tB1 ILE 13 HG12 -0.60 -0.05 -0.27 -0.04 1.49 0.53 1a8tB1 ILE 13 HG13 -1.29 -0.01 -0.10 -0.04 1.21 -0.23 1a8tB1 ILE 13 HG23 -0.03 -0.01 -0.26 -0.04 0.93 0.60 1a8tB1 ILE 13 HD13 -0.12 0.02 -0.08 -0.04 0.88 0.65 1a8tB1 THR 14 H 0.01 0.91 0.39 -0.55 8.28 9.03 1a8tB1 THR 14 HA 0.02 0.47 1.29 -0.75 4.39 5.42 1a8tB1 THR 14 HB -0.09 -0.10 0.09 -0.04 4.32 4.17 1a8tB1 THR 14 HG23 -0.05 0.02 -0.24 -0.04 1.22 0.91 1a8tB1 GLN 15 H 0.04 0.66 0.24 -0.55 8.47 8.87 1a8tB1 GLN 15 HA -0.36 -0.03 0.51 -0.75 4.36 3.73 1a8tB1 GLN 15 HB2 0.16 -0.03 0.11 -0.04 2.15 2.35 1a8tB1 GLN 15 HB3 -0.02 0.21 0.24 -0.04 2.02 2.41 1a8tB1 GLN 15 HG2 -0.16 -0.06 -0.14 -0.04 2.40 2.00 1a8tB1 GLN 15 HG3 -0.54 0.07 -0.11 -0.04 2.39 1.77 1a8tB1 GLN 15 HE21 0.05 -0.04 -0.05 -0.04 6.97 6.88 1a8tB1 GLN 15 HE22 -0.12 0.15 -0.23 -0.04 7.69 7.45 1a8tB1 LEU 16 H -0.35 0.09 0.59 -0.55 8.37 8.15 1a8tB1 LEU 16 HA -0.44 0.04 0.36 -0.75 4.35 3.56 1a8tB1 LEU 16 HB2 -0.27 -0.09 -0.28 -0.04 1.64 0.97 1a8tB1 LEU 16 HB3 -0.31 -0.07 -0.07 -0.04 1.64 1.15 1a8tB1 LEU 16 HG -0.40 0.10 -0.03 -0.04 1.64 1.27 1a8tB1 LEU 16 HD13 -0.35 -0.02 -0.13 -0.04 0.93 0.39 1a8tB1 LEU 16 HD23 -1.26 0.01 -0.07 -0.04 0.89 -0.48 1a8tB1 SER 17 H -0.42 0.88 0.16 -0.55 8.46 8.53 1a8tB1 SER 17 HA -0.11 0.21 0.56 -0.75 4.49 4.40 1a8tB1 SER 17 HB2 -0.07 0.16 -0.42 -0.04 3.95 3.59 1a8tB1 SER 17 HB3 -0.13 -0.24 -0.06 -0.04 3.93 3.47 1a8tB1 ASP 18 H -0.06 0.18 0.17 -0.55 8.40 8.14 1a8tB1 ASP 18 HA -0.04 0.09 0.34 -0.75 4.63 4.26 1a8tB1 ASP 18 HB2 -0.03 0.05 -0.01 -0.04 2.71 2.69 1a8tB1 ASP 18 HB3 -0.02 0.03 0.15 -0.04 2.70 2.82 1a8tB1 LYS 19 H -0.08 -0.07 -0.28 -0.55 8.42 7.43 1a8tB1 LYS 19 HA 0.02 0.35 1.12 -0.75 4.32 5.06 1a8tB1 LYS 19 HB2 -0.04 -0.12 0.04 -0.04 1.87 1.71 1a8tB1 LYS 19 HB3 -0.00 0.44 0.36 -0.04 1.79 2.55 1a8tB1 LYS 19 HG2 -0.02 0.09 -0.05 -0.04 1.46 1.43 1a8tB1 LYS 19 HG3 -0.03 -0.14 -0.16 -0.04 1.46 1.09 1a8tB1 LYS 19 HD2 -0.04 0.02 0.05 -0.04 1.69 1.68 1a8tB1 LYS 19 HD3 -0.03 -0.02 0.06 -0.04 1.68 1.64 1a8tB1 LYS 19 HE2 -0.05 -0.05 -0.04 -0.04 2.99 2.81 1a8tB1 LYS 19 HE3 -0.04 -0.04 -0.02 -0.04 2.99 2.85 1a8tB1 VAL 20 H -0.23 0.14 -0.18 -0.55 8.24 7.42 1a8tB1 VAL 20 HA -0.03 0.30 1.14 -0.75 4.13 4.78 1a8tB1 VAL 20 HB -0.15 -0.02 -0.10 -0.04 2.12 1.81 1a8tB1 VAL 20 HG13 -0.07 0.01 -0.00 -0.04 0.97 0.87 1a8tB1 VAL 20 HG23 -0.08 -0.02 -0.23 -0.04 0.95 0.58 1a8tB1 TYR 21 H 0.06 0.46 0.38 -0.55 8.29 8.63 1a8tB1 TYR 21 HA -0.07 -0.02 1.11 -0.75 4.56 4.83 1a8tB1 TYR 21 HB2 0.05 0.09 0.15 -0.04 3.06 3.31 1a8tB1 TYR 21 HB3 0.04 -0.00 -0.10 -0.04 2.98 2.87 1a8tB1 TYR 21 HD2 0.04 0.01 -0.28 -0.04 7.15 6.88 1a8tB1 TYR 21 HE2 0.04 0.04 -0.13 -0.04 6.85 6.77 1a8tB1 THR 22 H -0.00 0.86 0.48 -0.55 8.28 9.07 1a8tB1 THR 22 HA -0.07 0.29 1.30 -0.75 4.39 5.15 1a8tB1 THR 22 HB -0.10 -0.11 0.17 -0.04 4.32 4.24 1a8tB1 THR 22 HG23 -0.08 0.01 -0.12 -0.04 1.22 0.99 1a8tB1 TYR 23 H -0.11 0.72 0.37 -0.55 8.29 8.72 1a8tB1 TYR 23 HA -0.12 0.33 0.99 -0.75 4.56 5.01 1a8tB1 TYR 23 HB2 -0.15 0.03 0.05 -0.04 3.06 2.95 1a8tB1 TYR 23 HB3 -0.12 -0.05 -0.16 -0.04 2.98 2.62 1a8tB1 TYR 23 HD2 -0.08 -0.04 -0.43 -0.04 7.15 6.56 1a8tB1 TYR 23 HE2 -0.05 0.08 -0.12 -0.04 6.85 6.73 1a8tB1 VAL 24 H 0.06 0.30 0.18 -0.55 8.24 8.23 1a8tB1 VAL 24 HA -0.11 0.28 0.61 -0.75 4.13 4.16 1a8tB1 VAL 24 HB -0.02 -0.09 -0.01 -0.04 2.12 1.96 1a8tB1 VAL 24 HG13 -0.01 -0.03 -0.24 -0.04 0.97 0.65 1a8tB1 VAL 24 HG23 -0.04 0.02 -0.32 -0.04 0.95 0.57 1a8tB1 SER 25 H -0.02 0.82 0.19 -0.55 8.46 8.90 1a8tB1 SER 25 HA 0.07 0.20 0.95 -0.75 4.49 4.95 1a8tB1 SER 25 HB2 0.23 0.20 0.09 -0.04 3.95 4.43 1a8tB1 SER 25 HB3 0.06 -0.12 0.23 -0.04 3.93 4.07 1a8tB1 LEU 26 H 0.02 0.56 0.23 -0.55 8.37 8.63 1a8tB1 LEU 26 HA 0.03 0.11 0.69 -0.75 4.35 4.42 1a8tB1 LEU 26 HB2 0.01 -0.03 0.19 -0.04 1.64 1.76 1a8tB1 LEU 26 HB3 0.02 -0.02 0.04 -0.04 1.64 1.63 1a8tB1 LEU 26 HG 0.00 -0.01 -0.16 -0.04 1.64 1.44 1a8tB1 LEU 26 HD13 0.00 0.02 -0.02 -0.04 0.93 0.89 1a8tB1 LEU 26 HD23 0.02 0.00 -0.27 -0.04 0.89 0.60 1a8tB1 ALA 27 H 0.04 0.55 0.38 -0.55 8.40 8.82 1a8tB1 ALA 27 HA 0.03 0.08 0.50 -0.75 4.34 4.20 1a8tB1 ALA 27 HB3 0.04 0.01 -0.06 -0.04 1.41 1.35 1a8tB1 GLU 28 H 0.04 0.16 -0.01 -0.55 8.60 8.25 1a8tB1 GLU 28 HA 0.06 0.42 0.92 -0.75 4.29 4.95 1a8tB1 GLU 28 HB2 0.05 -0.01 -0.02 -0.04 2.09 2.07 1a8tB1 GLU 28 HB3 0.06 -0.11 -0.47 -0.04 1.99 1.43 1a8tB1 GLU 28 HG2 0.05 -0.00 -0.30 -0.04 2.34 2.05 1a8tB1 GLU 28 HG3 0.04 -0.16 -0.59 -0.04 2.34 1.59 1a8tB1 ILE 29 H 0.05 0.22 0.03 -0.55 8.25 8.00 1a8tB1 ILE 29 HA 0.04 -0.03 0.41 -0.75 4.18 3.85 1a8tB1 ILE 29 HB -0.02 0.09 0.04 -0.04 1.89 1.96 1a8tB1 ILE 29 HG12 -0.03 -0.03 -0.01 -0.04 1.49 1.37 1a8tB1 ILE 29 HG13 0.01 -0.01 -0.03 -0.04 1.21 1.14 1a8tB1 ILE 29 HG23 -0.17 0.00 -0.06 -0.04 0.93 0.66 1a8tB1 ILE 29 HD13 -0.11 -0.00 -0.05 -0.04 0.88 0.68 1a8tB1 GLU 30 H 0.12 0.11 0.20 -0.55 8.60 8.49 1a8tB1 GLU 30 HA 0.15 -0.03 0.94 -0.75 4.29 4.60 1a8tB1 GLU 30 HB2 0.11 0.01 0.15 -0.04 2.09 2.31 1a8tB1 GLU 30 HB3 0.08 0.01 0.08 -0.04 1.99 2.11 1a8tB1 GLU 30 HG2 0.07 0.06 -0.02 -0.04 2.34 2.41 1a8tB1 GLU 30 HG3 0.08 -0.02 0.10 -0.04 2.34 2.46 1a8tB1 GLY 31 H 0.07 0.14 0.20 -0.55 8.43 8.30 1a8tB1 GLY 31 HA2 -0.13 0.03 0.33 -0.51 4.01 3.72 1a8tB1 GLY 31 HA3 -0.14 0.19 0.76 -0.51 4.01 4.32 1a8tB1 TRP 32 H 0.25 -0.08 -0.10 -0.55 7.97 7.49 1a8tB1 TRP 32 HA -0.01 0.17 0.74 -0.75 4.62 4.76 1a8tB1 TRP 32 HB2 -0.02 0.10 -0.29 -0.04 3.23 2.98 1a8tB1 TRP 32 HB3 -0.02 -0.00 -0.06 -0.04 3.23 3.11 1a8tB1 TRP 32 HD1 -0.01 0.16 -0.82 -0.04 7.22 6.50 1a8tB1 TRP 32 HE1 -0.02 0.02 -0.07 -0.04 10.20 10.09 1a8tB1 TRP 32 HE3 -0.03 0.02 -0.03 -0.04 7.59 7.50 1a8tB1 TRP 32 HZ2 -0.02 -0.02 -0.04 -0.04 7.44 7.31 1a8tB1 TRP 32 HZ3 -0.03 -0.04 -0.05 -0.04 7.13 6.97 1a8tB1 TRP 32 HH2 -0.02 -0.02 -0.10 -0.04 7.19 7.01 1a8tB1 GLY 33 H 0.16 -0.14 0.18 -0.55 8.43 8.08 1a8tB1 GLY 33 HA2 0.08 -0.04 0.30 -0.51 4.01 3.83 1a8tB1 GLY 33 HA3 0.08 0.08 0.48 -0.51 4.01 4.13 1a8tB1 MET 34 H 0.06 0.07 0.16 -0.55 8.47 8.21 1a8tB1 MET 34 HA 0.05 0.06 0.37 -0.75 4.52 4.25 1a8tB1 MET 34 HB2 0.04 -0.05 0.11 -0.04 2.15 2.21 1a8tB1 MET 34 HB3 0.04 0.03 0.12 -0.04 2.03 2.18 1a8tB1 MET 34 HG2 0.03 0.01 -0.03 -0.04 2.63 2.59 1a8tB1 MET 34 HG3 0.04 0.02 -0.14 -0.04 2.56 2.44 1a8tB1 MET 34 HE3 0.02 0.01 -0.07 -0.04 2.10 2.01 1a8tB1 VAL 35 H 0.06 0.70 0.50 -0.55 8.24 8.95 1a8tB1 VAL 35 HA 0.07 0.15 0.70 -0.75 4.13 4.30 1a8tB1 VAL 35 HB 0.05 -0.12 0.11 -0.04 2.12 2.12 1a8tB1 VAL 35 HG13 0.06 -0.01 -0.15 -0.04 0.97 0.82 1a8tB1 VAL 35 HG23 0.02 0.06 -0.19 -0.04 0.95 0.79 1a8tB1 PRO 36 HA 0.03 0.48 0.70 -0.51 4.44 5.14 1a8tB1 PRO 36 HB2 0.02 -0.04 0.01 -0.04 2.28 2.23 1a8tB1 PRO 36 HB3 0.02 0.03 -0.10 -0.04 2.02 1.93 1a8tB1 PRO 36 HG2 0.05 0.02 0.04 -0.04 2.03 2.10 1a8tB1 PRO 36 HG3 0.04 0.04 -0.06 -0.04 2.03 2.01 1a8tB1 PRO 36 HD2 0.14 0.04 0.23 -0.04 3.68 4.05 1a8tB1 PRO 36 HD3 0.08 0.19 0.20 -0.04 3.65 4.08 1a8tB1 SER 37 H -0.02 0.50 0.37 -0.55 8.46 8.76 1a8tB1 SER 37 HA -0.53 0.22 1.06 -0.75 4.49 4.49 1a8tB1 SER 37 HB2 0.00 -0.06 0.17 -0.04 3.95 4.02 1a8tB1 SER 37 HB3 -0.10 0.19 0.02 -0.04 3.93 4.00 1a8tB1 ASN 38 H -0.36 0.95 0.40 -0.55 8.53 8.98 1a8tB1 ASN 38 HA -0.38 0.38 0.79 -0.75 4.76 4.80 1a8tB1 ASN 38 HB2 -0.03 0.08 0.13 -0.04 2.88 3.02 1a8tB1 ASN 38 HB3 -0.10 -0.11 0.13 -0.04 2.79 2.66 1a8tB1 ASN 38 HD21 -0.02 -0.08 -0.52 -0.04 7.03 6.37 1a8tB1 ASN 38 HD22 0.01 0.13 -0.43 -0.04 7.74 7.41 1a8tB1 GLY 39 H -0.58 0.37 0.38 -0.55 8.43 8.06 1a8tB1 GLY 39 HA2 -0.68 -0.00 0.42 -0.51 4.01 3.24 1a8tB1 GLY 39 HA3 -1.01 0.15 0.40 -0.51 4.01 3.04 1a8tB1 MET 40 H -0.42 0.47 0.36 -0.55 8.47 8.33 1a8tB1 MET 40 HA -0.10 0.37 1.19 -0.75 4.52 5.22 1a8tB1 MET 40 HB2 -0.27 -0.10 0.15 -0.04 2.15 1.88 1a8tB1 MET 40 HB3 -0.12 0.01 0.04 -0.04 2.03 1.93 1a8tB1 MET 40 HG2 -0.62 -0.03 -0.24 -0.04 2.63 1.69 1a8tB1 MET 40 HG3 -0.61 -0.05 0.00 -0.04 2.56 1.86 1a8tB1 MET 40 HE3 -0.05 0.00 -0.05 -0.04 2.10 1.97 1a8tB1 ILE 41 H 0.10 0.55 0.29 -0.55 8.25 8.64 1a8tB1 ILE 41 HA 0.09 0.17 0.91 -0.75 4.18 4.60 1a8tB1 ILE 41 HB 0.21 -0.07 0.06 -0.04 1.89 2.05 1a8tB1 ILE 41 HG12 0.07 0.03 -0.10 -0.04 1.49 1.46 1a8tB1 ILE 41 HG13 0.15 -0.03 -0.36 -0.04 1.21 0.92 1a8tB1 ILE 41 HG23 0.12 0.00 -0.21 -0.04 0.93 0.80 1a8tB1 ILE 41 HD13 0.10 -0.01 -0.16 -0.04 0.88 0.77 1a8tB1 VAL 42 H 0.06 0.75 0.32 -0.55 8.24 8.81 1a8tB1 VAL 42 HA 0.07 0.25 1.25 -0.75 4.13 4.94 1a8tB1 VAL 42 HB 0.01 -0.05 0.13 -0.04 2.12 2.17 1a8tB1 VAL 42 HG13 -0.02 0.01 -0.12 -0.04 0.97 0.80 1a8tB1 VAL 42 HG23 -0.02 -0.02 -0.12 -0.04 0.95 0.75 1a8tB1 ILE 43 H 0.08 0.65 0.27 -0.55 8.25 8.70 1a8tB1 ILE 43 HA 0.01 0.26 1.33 -0.75 4.18 5.02 1a8tB1 ILE 43 HB 0.08 0.00 -0.02 -0.04 1.89 1.91 1a8tB1 ILE 43 HG12 -0.04 0.01 -0.34 -0.04 1.49 1.09 1a8tB1 ILE 43 HG13 0.01 0.05 -0.06 -0.04 1.21 1.17 1a8tB1 ILE 43 HG23 -0.05 -0.00 -0.18 -0.04 0.93 0.66 1a8tB1 ILE 43 HD13 -0.01 -0.03 -0.34 -0.04 0.88 0.45 1a8tB1 ASN 44 H -0.02 0.94 0.26 -0.55 8.53 9.17 1a8tB1 ASN 44 HA -0.05 0.10 0.85 -0.75 4.76 4.91 1a8tB1 ASN 44 HB2 -0.03 0.01 -0.11 -0.04 2.88 2.71 1a8tB1 ASN 44 HB3 -0.02 -0.01 -0.02 -0.04 2.79 2.70 1a8tB1 ASN 44 HD21 -0.02 0.06 -0.13 -0.04 7.03 6.89 1a8tB1 ASN 44 HD22 -0.02 0.44 -0.06 -0.04 7.74 8.05 1a8tB1 ASN 45 H -0.11 0.17 0.10 -0.55 8.53 8.14 1a8tB1 ASN 45 HA -0.24 0.03 0.40 -0.75 4.76 4.19 1a8tB1 ASN 45 HB2 -0.01 0.06 -0.18 -0.04 2.88 2.71 1a8tB1 ASN 45 HB3 0.05 0.02 0.21 -0.04 2.79 3.03 1a8tB1 ASN 45 HD21 0.06 -0.01 0.03 -0.04 7.03 7.07 1a8tB1 ASN 45 HD22 0.12 0.01 0.02 -0.04 7.74 7.85 1a8tB1 HIS 46 H -0.48 0.17 0.03 -0.55 8.41 7.59 1a8tB1 HIS 46 HA 0.01 0.30 0.39 -0.75 4.63 4.58 1a8tB1 HIS 46 HB2 -0.00 0.08 0.08 -0.04 3.26 3.38 1a8tB1 HIS 46 HB3 0.00 0.01 0.16 -0.04 3.20 3.32 1a8tB1 HIS 46 HD2 -0.01 0.01 -0.20 -0.04 6.97 6.73 1a8tB1 HIS 46 HE1 -0.00 0.01 0.02 -0.04 7.75 7.74 1a8tB1 GLN 47 H -0.04 0.01 -0.78 -0.55 8.47 7.12 1a8tB1 GLN 47 HA 0.03 0.08 0.91 -0.75 4.36 4.62 1a8tB1 GLN 47 HB2 0.00 0.96 0.26 -0.04 2.15 3.33 1a8tB1 GLN 47 HB3 0.02 -0.16 0.02 -0.04 2.02 1.86 1a8tB1 GLN 47 HG2 0.04 0.03 -0.29 -0.04 2.40 2.14 1a8tB1 GLN 47 HG3 0.05 0.91 -0.25 -0.04 2.39 3.06 1a8tB1 GLN 47 HE21 0.02 -0.12 0.06 -0.04 6.97 6.89 1a8tB1 GLN 47 HE22 0.04 0.09 0.06 -0.04 7.69 7.84 1a8tB1 ALA 48 H 0.03 0.57 0.28 -0.55 8.40 8.73 1a8tB1 ALA 48 HA 0.02 0.29 1.17 -0.75 4.34 5.07 1a8tB1 ALA 48 HB3 0.03 0.01 -0.34 -0.04 1.41 1.07 1a8tB1 ALA 49 H 0.04 0.84 0.40 -0.55 8.40 9.14 1a8tB1 ALA 49 HA 0.09 0.13 0.88 -0.75 4.34 4.68 1a8tB1 ALA 49 HB3 0.02 -0.02 0.01 -0.04 1.41 1.38 1a8tB1 LEU 50 H 0.17 0.46 0.20 -0.55 8.37 8.65 1a8tB1 LEU 50 HA 0.06 0.12 0.93 -0.75 4.35 4.71 1a8tB1 LEU 50 HB2 0.11 0.07 0.18 -0.04 1.64 1.96 1a8tB1 LEU 50 HB3 0.15 -0.06 -0.06 -0.04 1.64 1.63 1a8tB1 LEU 50 HG 0.38 -0.01 -0.40 -0.04 1.64 1.57 1a8tB1 LEU 50 HD13 0.12 0.02 -0.10 -0.04 0.93 0.94 1a8tB1 LEU 50 HD23 0.16 -0.03 -0.10 -0.04 0.89 0.88 1a8tB1 LEU 51 H -0.05 0.27 0.18 -0.55 8.37 8.22 1a8tB1 LEU 51 HA -0.21 0.23 0.71 -0.75 4.35 4.32 1a8tB1 LEU 51 HB2 -0.47 -0.16 0.32 -0.04 1.64 1.29 1a8tB1 LEU 51 HB3 -0.22 -0.01 0.07 -0.04 1.64 1.44 1a8tB1 LEU 51 HG -0.08 0.05 -0.00 -0.04 1.64 1.57 1a8tB1 LEU 51 HD13 -0.02 -0.01 -0.03 -0.04 0.93 0.82 1a8tB1 LEU 51 HD23 -0.03 -0.02 -0.21 -0.04 0.89 0.59 1a8tB1 ASP 52 H -0.36 0.61 0.56 -0.55 8.40 8.66 1a8tB1 ASP 52 HA -0.01 -0.00 0.64 -0.75 4.63 4.50 1a8tB1 ASP 52 HB2 -0.09 0.08 -0.07 -0.04 2.71 2.58 1a8tB1 ASP 52 HB3 0.07 0.24 0.09 -0.04 2.70 3.06 1a8tB1 THR 53 H 0.33 0.47 0.13 -0.55 8.28 8.66 1a8tB1 THR 53 HA 0.32 0.25 0.78 -0.75 4.39 4.99 1a8tB1 THR 53 HB 0.12 -0.11 -0.12 -0.04 4.32 4.16 1a8tB1 THR 53 HG23 0.18 0.01 -0.27 -0.04 1.22 1.10 1a8tB1 PRO 54 HA 0.17 0.20 0.31 -0.51 4.44 4.60 1a8tB1 PRO 54 HB2 0.03 -0.22 -0.03 -0.04 2.28 2.03 1a8tB1 PRO 54 HB3 0.10 0.10 0.06 -0.04 2.02 2.24 1a8tB1 PRO 54 HG2 -0.11 0.02 -0.33 -0.04 2.03 1.57 1a8tB1 PRO 54 HG3 -0.05 0.17 -0.08 -0.04 2.03 2.03 1a8tB1 PRO 54 HD2 0.02 -0.08 0.03 -0.04 3.68 3.61 1a8tB1 PRO 54 HD3 -0.01 0.30 0.12 -0.04 3.65 4.02 1a8tB1 ILE 55 H 0.06 0.14 0.11 -0.55 8.25 8.01 1a8tB1 ILE 55 HA 0.05 0.39 0.46 -0.75 4.18 4.33 1a8tB1 ILE 55 HB 0.04 0.03 0.02 -0.04 1.89 1.94 1a8tB1 ILE 55 HG12 0.04 0.02 -0.35 -0.04 1.49 1.16 1a8tB1 ILE 55 HG13 0.03 -0.00 -0.01 -0.04 1.21 1.19 1a8tB1 ILE 55 HG23 0.03 -0.01 -0.06 -0.04 0.93 0.85 1a8tB1 ILE 55 HD13 0.03 -0.01 -0.13 -0.04 0.88 0.74 1a8tB1 ASN 56 H 0.03 0.05 -0.26 -0.55 8.53 7.81 1a8tB1 ASN 56 HA 0.03 0.17 0.16 -0.75 4.76 4.37 1a8tB1 ASN 56 HB2 0.02 0.02 0.05 -0.04 2.88 2.94 1a8tB1 ASN 56 HB3 0.03 0.31 -0.01 -0.04 2.79 3.08 1a8tB1 ASN 56 HD21 0.01 0.03 -0.03 -0.04 7.03 6.99 1a8tB1 ASN 56 HD22 0.02 0.11 -0.04 -0.04 7.74 7.79 1a8tB1 ASP 57 H 0.03 0.32 -0.01 -0.55 8.40 8.19 1a8tB1 ASP 57 HA 0.03 0.01 0.32 -0.75 4.63 4.23 1a8tB1 ASP 57 HB2 0.03 0.04 0.04 -0.04 2.71 2.77 1a8tB1 ASP 57 HB3 0.06 0.12 -0.09 -0.04 2.70 2.75 1a8tB1 ALA 58 H -0.02 0.12 -0.28 -0.55 8.40 7.67 1a8tB1 ALA 58 HA -0.10 0.16 0.62 -0.75 4.34 4.26 1a8tB1 ALA 58 HB3 -0.03 0.03 0.07 -0.04 1.41 1.44 1a8tB1 GLN 59 H -0.04 0.48 0.15 -0.55 8.47 8.51 1a8tB1 GLN 59 HA -0.07 0.12 0.49 -0.75 4.36 4.14 1a8tB1 GLN 59 HB2 -0.02 -0.12 0.08 -0.04 2.15 2.04 1a8tB1 GLN 59 HB3 -0.04 0.07 -0.02 -0.04 2.02 1.98 1a8tB1 GLN 59 HG2 -0.02 0.02 0.04 -0.04 2.40 2.40 1a8tB1 GLN 59 HG3 -0.01 -0.03 0.10 -0.04 2.39 2.41 1a8tB1 GLN 59 HE21 0.02 0.66 0.26 -0.04 6.97 7.87 1a8tB1 GLN 59 HE22 0.00 -0.10 0.10 -0.04 7.69 7.66 1a8tB1 THR 60 H -0.06 0.23 -0.27 -0.55 8.28 7.62 1a8tB1 THR 60 HA -0.10 0.10 0.26 -0.75 4.39 3.91 1a8tB1 THR 60 HB -0.04 0.15 -0.18 -0.04 4.32 4.21 1a8tB1 THR 60 HG23 0.02 0.03 -0.08 -0.04 1.22 1.14 1a8tB1 GLU 61 H -0.24 0.17 -0.75 -0.55 8.60 7.24 1a8tB1 GLU 61 HA -1.18 0.03 0.23 -0.75 4.29 2.62 1a8tB1 GLU 61 HB2 -0.46 0.11 0.24 -0.04 2.09 1.94 1a8tB1 GLU 61 HB3 -0.23 0.41 0.28 -0.04 1.99 2.41 1a8tB1 GLU 61 HG2 -0.18 -0.02 -0.09 -0.04 2.34 2.00 1a8tB1 GLU 61 HG3 -0.40 -0.03 -0.15 -0.04 2.34 1.72 1a8tB1 MET 62 H -0.16 0.47 0.00 -0.55 8.47 8.24 1a8tB1 MET 62 HA -0.05 0.02 0.32 -0.75 4.52 4.06 1a8tB1 MET 62 HB2 -0.01 0.02 0.05 -0.04 2.15 2.17 1a8tB1 MET 62 HB3 -0.06 0.02 0.13 -0.04 2.03 2.08 1a8tB1 MET 62 HG2 -0.08 0.04 0.07 -0.04 2.63 2.61 1a8tB1 MET 62 HG3 -0.07 0.00 -0.26 -0.04 2.56 2.19 1a8tB1 MET 62 HE3 -0.01 0.02 -0.06 -0.04 2.10 2.01 1a8tB1 LEU 63 H -0.13 0.57 -0.54 -0.55 8.37 7.72 1a8tB1 LEU 63 HA -0.11 -0.01 0.29 -0.75 4.35 3.76 1a8tB1 LEU 63 HB2 -0.31 -0.06 0.01 -0.04 1.64 1.24 1a8tB1 LEU 63 HB3 -0.20 0.02 0.13 -0.04 1.64 1.54 1a8tB1 LEU 63 HG -0.22 0.02 -0.25 -0.04 1.64 1.15 1a8tB1 LEU 63 HD13 -0.09 -0.02 -0.14 -0.04 0.93 0.64 1a8tB1 LEU 63 HD23 -1.12 -0.01 -0.13 -0.04 0.89 -0.40 1a8tB1 VAL 64 H -0.07 0.83 0.02 -0.55 8.24 8.47 1a8tB1 VAL 64 HA 0.06 -0.03 0.24 -0.75 4.13 3.64 1a8tB1 VAL 64 HB 0.10 -0.08 0.04 -0.04 2.12 2.14 1a8tB1 VAL 64 HG13 0.07 0.01 -0.02 -0.04 0.97 0.99 1a8tB1 VAL 64 HG23 0.21 0.05 -0.02 -0.04 0.95 1.16 1a8tB1 ASN 65 H -0.03 0.87 -0.12 -0.55 8.53 8.70 1a8tB1 ASN 65 HA 0.02 -0.04 0.23 -0.75 4.76 4.22 1a8tB1 ASN 65 HB2 -0.06 0.10 0.04 -0.04 2.88 2.92 1a8tB1 ASN 65 HB3 0.04 0.10 0.08 -0.04 2.79 2.97 1a8tB1 ASN 65 HD21 -0.01 -0.02 -0.04 -0.04 7.03 6.92 1a8tB1 ASN 65 HD22 -0.02 -0.05 -0.04 -0.04 7.74 7.59 1a8tB1 TRP 66 H 0.21 0.83 -0.34 -0.55 7.97 8.13 1a8tB1 TRP 66 HA -0.08 -0.07 0.45 -0.75 4.62 4.17 1a8tB1 TRP 66 HB2 -0.09 -0.06 0.09 -0.04 3.23 3.13 1a8tB1 TRP 66 HB3 -0.11 0.24 0.22 -0.04 3.23 3.54 1a8tB1 TRP 66 HD1 -0.07 0.02 0.00 -0.04 7.22 7.13 1a8tB1 TRP 66 HE1 -0.08 0.02 -0.07 -0.04 10.20 10.02 1a8tB1 TRP 66 HE3 -0.15 0.13 -0.12 -0.04 7.59 7.41 1a8tB1 TRP 66 HZ2 -0.16 0.03 -0.11 -0.04 7.44 7.16 1a8tB1 TRP 66 HZ3 -0.27 -0.03 -0.14 -0.04 7.13 6.65 1a8tB1 TRP 66 HH2 -0.49 0.01 -0.14 -0.04 7.19 6.53 1a8tB1 VAL 67 H 0.13 0.43 -0.06 -0.55 8.24 8.19 1a8tB1 VAL 67 HA -0.79 -0.05 0.13 -0.75 4.13 2.67 1a8tB1 VAL 67 HB -0.17 -0.07 -0.23 -0.04 2.12 1.61 1a8tB1 VAL 67 HG13 0.11 0.01 -0.10 -0.04 0.97 0.94 1a8tB1 VAL 67 HG23 -0.02 0.12 -0.15 -0.04 0.95 0.87 1a8tB1 THR 68 H -0.15 0.33 -0.20 -0.55 8.28 7.71 1a8tB1 THR 68 HA -0.11 -0.49 0.52 -0.75 4.39 3.56 1a8tB1 THR 68 HB -0.09 -0.18 0.17 -0.04 4.32 4.17 1a8tB1 THR 68 HG23 -0.02 0.01 -0.09 -0.04 1.22 1.09 1a8tB1 ASP 69 H -0.19 0.25 0.07 -0.55 8.40 7.98 1a8tB1 ASP 69 HA -0.08 0.02 0.43 -0.75 4.63 4.24 1a8tB1 ASP 69 HB2 -0.28 0.10 0.11 -0.04 2.71 2.59 1a8tB1 ASP 69 HB3 -0.14 -0.02 -0.01 -0.04 2.70 2.49 1a8tB1 SER 70 H -0.72 0.30 -0.36 -0.55 8.46 7.14 1a8tB1 SER 70 HA -0.43 0.16 0.88 -0.75 4.49 4.34 1a8tB1 SER 70 HB2 -1.50 -0.00 0.00 -0.04 3.95 2.41 1a8tB1 SER 70 HB3 -0.34 -0.03 -0.01 -0.04 3.93 3.50 1a8tB1 LEU 71 H -0.87 0.41 0.11 -0.55 8.37 7.48 1a8tB1 LEU 71 HA -0.40 0.15 0.75 -0.75 4.35 4.09 1a8tB1 LEU 71 HB2 -0.46 0.01 -0.00 -0.04 1.64 1.15 1a8tB1 LEU 71 HB3 -0.23 -0.04 0.04 -0.04 1.64 1.37 1a8tB1 LEU 71 HG -0.69 -0.08 -0.21 -0.04 1.64 0.61 1a8tB1 LEU 71 HD13 -0.73 -0.02 -0.13 -0.04 0.93 0.01 1a8tB1 LEU 71 HD23 -0.13 0.04 -0.09 -0.04 0.89 0.67 1a8tB1 HIS 72 H -0.63 0.03 -0.28 -0.55 8.41 6.99 1a8tB1 HIS 72 HA -0.13 0.64 0.80 -0.75 4.63 5.19 1a8tB1 HIS 72 HB2 0.06 -0.11 0.18 -0.04 3.26 3.35 1a8tB1 HIS 72 HB3 -0.04 -0.10 0.04 -0.04 3.20 3.05 1a8tB1 HIS 72 HD2 -0.08 -0.05 -0.02 -0.04 6.97 6.78 1a8tB1 HIS 72 HE1 -0.02 -0.07 -0.07 -0.04 7.75 7.55 1a8tB1 ALA 73 H -0.07 0.13 -0.08 -0.55 8.40 7.83 1a8tB1 ALA 73 HA 0.05 0.15 0.33 -0.75 4.34 4.12 1a8tB1 ALA 73 HB3 -0.04 0.01 -0.51 -0.04 1.41 0.83 1a8tB1 LYS 74 H 0.03 0.32 0.04 -0.55 8.42 8.25 1a8tB1 LYS 74 HA 0.01 0.17 0.91 -0.75 4.32 4.67 1a8tB1 LYS 74 HB2 0.02 0.01 -0.02 -0.04 1.87 1.85 1a8tB1 LYS 74 HB3 0.03 0.02 0.13 -0.04 1.79 1.93 1a8tB1 LYS 74 HG2 0.02 0.09 -0.37 -0.04 1.46 1.16 1a8tB1 LYS 74 HG3 0.02 -0.03 0.02 -0.04 1.46 1.43 1a8tB1 LYS 74 HD2 0.01 -0.04 -0.00 -0.04 1.69 1.62 1a8tB1 LYS 74 HD3 0.02 -0.03 -0.00 -0.04 1.68 1.62 1a8tB1 LYS 74 HE2 0.01 0.05 -0.00 -0.04 2.99 3.01 1a8tB1 LYS 74 HE3 0.00 0.06 0.03 -0.04 2.99 3.03 1a8tB1 VAL 75 H 0.04 0.16 0.05 -0.55 8.24 7.93 1a8tB1 VAL 75 HA 0.06 0.15 0.67 -0.75 4.13 4.25 1a8tB1 VAL 75 HB 0.07 -0.04 0.02 -0.04 2.12 2.13 1a8tB1 VAL 75 HG13 0.06 -0.00 0.02 -0.04 0.97 1.01 1a8tB1 VAL 75 HG23 0.11 -0.01 -0.08 -0.04 0.95 0.92 1a8tB1 THR 76 H 0.06 0.49 0.47 -0.55 8.28 8.76 1a8tB1 THR 76 HA 0.05 0.33 1.14 -0.75 4.39 5.15 1a8tB1 THR 76 HB 0.06 -0.04 0.16 -0.04 4.32 4.46 1a8tB1 THR 76 HG23 0.03 0.04 -0.02 -0.04 1.22 1.24 1a8tB1 THR 77 H 0.11 0.27 0.32 -0.55 8.28 8.44 1a8tB1 THR 77 HA 0.22 0.27 1.00 -0.75 4.39 5.12 1a8tB1 THR 77 HB 0.12 -0.12 -0.02 -0.04 4.32 4.27 1a8tB1 THR 77 HG23 0.27 0.01 -0.02 -0.04 1.22 1.44 1a8tB1 PHE 78 H 0.40 0.41 0.24 -0.55 8.34 8.84 1a8tB1 PHE 78 HA 0.11 -0.10 0.52 -0.75 4.62 4.40 1a8tB1 PHE 78 HB2 0.08 0.06 0.22 -0.04 3.15 3.47 1a8tB1 PHE 78 HB3 0.09 -0.05 -0.37 -0.04 3.06 2.68 1a8tB1 PHE 78 HD2 0.09 -0.02 -0.22 -0.04 7.28 7.08 1a8tB1 PHE 78 HE2 0.08 -0.04 -0.32 -0.04 7.38 7.06 1a8tB1 PHE 78 HZ 0.07 0.03 -0.03 -0.04 7.32 7.35 1a8tB1 ILE 79 H -0.25 0.25 0.08 -0.55 8.25 7.78 1a8tB1 ILE 79 HA 0.00 0.62 0.93 -0.75 4.18 4.98 1a8tB1 ILE 79 HB -0.07 -0.10 0.03 -0.04 1.89 1.71 1a8tB1 ILE 79 HG12 0.05 -0.00 -0.16 -0.04 1.49 1.33 1a8tB1 ILE 79 HG13 0.15 0.11 -0.20 -0.04 1.21 1.22 1a8tB1 ILE 79 HG23 0.09 -0.01 -0.28 -0.04 0.93 0.68 1a8tB1 ILE 79 HD13 -0.00 -0.04 -0.17 -0.04 0.88 0.62 1a8tB1 PRO 80 HA -0.24 0.00 0.80 -0.51 4.44 4.50 1a8tB1 PRO 80 HB2 0.13 0.06 -0.11 -0.04 2.28 2.31 1a8tB1 PRO 80 HB3 0.31 0.04 -0.06 -0.04 2.02 2.27 1a8tB1 PRO 80 HG2 0.08 -0.04 0.04 -0.04 2.03 2.06 1a8tB1 PRO 80 HG3 0.19 0.05 -0.08 -0.04 2.03 2.15 1a8tB1 PRO 80 HD2 0.06 -0.03 0.33 -0.04 3.68 4.01 1a8tB1 PRO 80 HD3 0.08 0.52 0.32 -0.04 3.65 4.53 1a8tB1 ASN 81 H 0.06 0.13 0.17 -0.55 8.53 8.35 1a8tB1 ASN 81 HA 0.11 0.12 0.28 -0.75 4.76 4.52 1a8tB1 ASN 81 HB2 0.28 0.06 0.08 -0.04 2.88 3.25 1a8tB1 ASN 81 HB3 0.13 -0.09 0.06 -0.04 2.79 2.85 1a8tB1 ASN 81 HD21 -0.02 0.48 -0.15 -0.04 7.03 7.30 1a8tB1 ASN 81 HD22 0.10 -0.05 -0.12 -0.04 7.74 7.63 1a8tB1 HIS 82 H -0.10 0.41 -0.08 -0.55 8.41 8.09 1a8tB1 HIS 82 HA -0.03 0.18 0.16 -0.75 4.63 4.19 1a8tB1 HIS 82 HB2 -0.25 -0.12 0.09 -0.04 3.26 2.94 1a8tB1 HIS 82 HB3 -0.10 0.26 0.08 -0.04 3.20 3.39 1a8tB1 HIS 82 HD2 -1.51 0.03 -0.00 -0.04 6.97 5.44 1a8tB1 HIS 82 HE1 0.16 0.03 -0.05 -0.04 7.75 7.85 1a8tB1 TRP 83 H -0.01 0.11 0.05 -0.55 7.97 7.57 1a8tB1 TRP 83 HA -0.03 0.26 0.70 -0.75 4.62 4.80 1a8tB1 TRP 83 HB2 -0.01 0.11 0.07 -0.04 3.23 3.36 1a8tB1 TRP 83 HB3 -0.04 0.03 0.05 -0.04 3.23 3.22 1a8tB1 TRP 83 HD1 -0.11 -0.06 0.01 -0.04 7.22 7.02 1a8tB1 TRP 83 HE1 -0.13 0.01 0.01 -0.04 10.20 10.04 1a8tB1 TRP 83 HE3 0.06 0.06 -0.06 -0.04 7.59 7.61 1a8tB1 TRP 83 HZ2 0.11 0.02 -0.02 -0.04 7.44 7.50 1a8tB1 TRP 83 HZ3 0.09 0.03 -0.03 -0.04 7.13 7.17 1a8tB1 TRP 83 HH2 0.11 0.03 -0.03 -0.04 7.19 7.26 1a8tB1 HIS 84 H -0.84 -0.06 -0.34 -0.55 8.41 6.63 1a8tB1 HIS 84 HA -1.04 0.18 0.27 -0.75 4.63 3.29 1a8tB1 HIS 84 HB2 -0.51 -0.00 0.02 -0.04 3.26 2.74 1a8tB1 HIS 84 HB3 -0.29 -0.08 0.13 -0.04 3.20 2.91 1a8tB1 HIS 84 HD2 -2.27 0.10 -0.09 -0.04 6.97 4.67 1a8tB1 HIS 84 HE1 -0.71 0.06 -0.12 -0.04 7.75 6.94 1a8tB1 GLY 85 H -0.12 0.17 0.16 -0.55 8.43 8.09 1a8tB1 GLY 85 HA2 0.06 0.22 0.45 -0.51 4.01 4.24 1a8tB1 GLY 85 HA3 0.02 0.09 0.35 -0.51 4.01 3.95 1a8tB1 ASP 86 H -0.04 0.01 -0.30 -0.55 8.40 7.52 1a8tB1 ASP 86 HA 0.04 0.12 0.37 -0.75 4.63 4.42 1a8tB1 ASP 86 HB2 0.08 0.10 0.05 -0.04 2.71 2.89 1a8tB1 ASP 86 HB3 0.05 -0.02 -0.02 -0.04 2.70 2.66 1a8tB1 CYS 87 H -0.07 0.17 -0.78 -0.55 8.50 7.28 1a8tB1 CYS 87 HA 0.03 0.26 0.98 -0.75 4.58 5.09 1a8tB1 CYS 87 HB2 -0.27 0.18 -0.17 -0.04 2.97 2.67 1a8tB1 CYS 87 HB3 -0.12 -0.10 -0.00 -0.04 2.97 2.71 1a8tB1 ILE 88 H 0.05 0.47 -0.10 -0.55 8.25 8.12 1a8tB1 ILE 88 HA 0.27 0.13 0.74 -0.75 4.18 4.57 1a8tB1 ILE 88 HB 0.15 -0.06 0.11 -0.04 1.89 2.04 1a8tB1 ILE 88 HG12 0.13 0.04 -0.21 -0.04 1.49 1.41 1a8tB1 ILE 88 HG13 0.14 -0.01 -0.17 -0.04 1.21 1.13 1a8tB1 ILE 88 HG23 0.19 0.01 -0.15 -0.04 0.93 0.94 1a8tB1 ILE 88 HD13 0.22 0.00 0.01 -0.04 0.88 1.07 1a8tB1 GLY 89 H 0.11 0.34 -0.38 -0.55 8.43 7.96 1a8tB1 GLY 89 HA2 0.07 0.12 0.33 -0.51 4.01 4.02 1a8tB1 GLY 89 HA3 0.07 0.16 0.20 -0.51 4.01 3.93 1a8tB1 GLY 90 H 0.05 0.24 -0.32 -0.55 8.43 7.85 1a8tB1 GLY 90 HA2 0.04 0.13 0.70 -0.51 4.01 4.37 1a8tB1 GLY 90 HA3 0.04 -0.05 0.24 -0.51 4.01 3.74 1a8tB1 LEU 91 H 0.00 0.57 -0.42 -0.55 8.37 7.98 1a8tB1 LEU 91 HA -0.27 0.10 0.22 -0.75 4.35 3.64 1a8tB1 LEU 91 HB2 0.01 0.13 -0.02 -0.04 1.64 1.72 1a8tB1 LEU 91 HB3 -0.02 -0.02 -0.03 -0.04 1.64 1.53 1a8tB1 LEU 91 HG -0.07 -0.00 -0.17 -0.04 1.64 1.35 1a8tB1 LEU 91 HD13 -0.13 0.00 -0.14 -0.04 0.93 0.63 1a8tB1 LEU 91 HD23 0.05 -0.02 -0.48 -0.04 0.89 0.40 1a8tB1 GLY 92 H -0.01 0.13 -0.20 -0.55 8.43 7.80 1a8tB1 GLY 92 HA2 -0.04 0.10 0.26 -0.51 4.01 3.82 1a8tB1 GLY 92 HA3 -0.01 0.07 0.25 -0.51 4.01 3.81 1a8tB1 TYR 93 H 0.08 -0.07 -0.23 -0.55 8.29 7.51 1a8tB1 TYR 93 HA -0.04 0.05 0.21 -0.75 4.56 4.03 1a8tB1 TYR 93 HB2 -0.03 -0.13 0.11 -0.04 3.06 2.97 1a8tB1 TYR 93 HB3 -0.06 0.01 0.03 -0.04 2.98 2.92 1a8tB1 TYR 93 HD2 -0.04 -0.02 -0.19 -0.04 7.15 6.85 1a8tB1 TYR 93 HE2 -0.02 0.02 -0.08 -0.04 6.85 6.72 1a8tB1 LEU 94 H -0.09 0.39 -0.31 -0.55 8.37 7.81 1a8tB1 LEU 94 HA -0.27 0.11 0.34 -0.75 4.35 3.78 1a8tB1 LEU 94 HB2 -0.24 0.06 -0.14 -0.04 1.64 1.28 1a8tB1 LEU 94 HB3 -0.12 0.02 -0.06 -0.04 1.64 1.44 1a8tB1 LEU 94 HG -0.14 0.13 -0.03 -0.04 1.64 1.56 1a8tB1 LEU 94 HD13 -0.63 -0.01 -0.17 -0.04 0.93 0.08 1a8tB1 LEU 94 HD23 0.11 -0.01 -0.16 -0.04 0.89 0.79 1a8tB1 GLN 95 H -0.16 0.44 -0.31 -0.55 8.47 7.91 1a8tB1 GLN 95 HA -0.10 0.01 0.57 -0.75 4.36 4.08 1a8tB1 GLN 95 HB2 -0.09 0.08 0.16 -0.04 2.15 2.26 1a8tB1 GLN 95 HB3 -0.08 -0.03 0.05 -0.04 2.02 1.92 1a8tB1 GLN 95 HG2 -0.10 -0.02 -0.04 -0.04 2.40 2.20 1a8tB1 GLN 95 HG3 -0.09 0.14 -0.44 -0.04 2.39 1.96 1a8tB1 GLN 95 HE21 -0.03 -0.07 0.02 -0.04 6.97 6.85 1a8tB1 GLN 95 HE22 -0.04 -0.04 -0.10 -0.04 7.69 7.47 1a8tB1 ARG 96 H -0.19 0.44 -0.10 -0.55 8.46 8.06 1a8tB1 ARG 96 HA -0.10 0.17 0.66 -0.75 4.34 4.31 1a8tB1 ARG 96 HB2 -0.13 0.03 0.12 -0.04 1.90 1.87 1a8tB1 ARG 96 HB3 -0.08 0.00 0.13 -0.04 1.80 1.81 1a8tB1 ARG 96 HG2 -0.06 -0.00 -0.03 -0.04 1.67 1.54 1a8tB1 ARG 96 HG3 -0.09 -0.13 -0.18 -0.04 1.67 1.23 1a8tB1 ARG 96 HD2 -0.05 -0.07 -0.01 -0.04 3.22 3.04 1a8tB1 ARG 96 HD3 -0.11 0.31 0.04 -0.04 3.22 3.42 1a8tB1 LYS 97 H -0.18 0.05 -1.17 -0.55 8.42 6.57 1a8tB1 LYS 97 HA -0.13 0.07 0.62 -0.75 4.32 4.13 1a8tB1 LYS 97 HB2 -0.20 0.02 -0.03 -0.04 1.87 1.61 1a8tB1 LYS 97 HB3 -0.09 0.00 0.05 -0.04 1.79 1.71 1a8tB1 LYS 97 HG2 -0.70 0.10 -0.21 -0.04 1.46 0.62 1a8tB1 LYS 97 HG3 -0.31 -0.10 -0.08 -0.04 1.46 0.93 1a8tB1 LYS 97 HD2 -0.05 -0.05 0.02 -0.04 1.69 1.58 1a8tB1 LYS 97 HD3 -0.13 0.14 0.15 -0.04 1.68 1.80 1a8tB1 LYS 97 HE2 0.01 -0.06 -0.05 -0.04 2.99 2.84 1a8tB1 LYS 97 HE3 0.03 -0.05 -0.01 -0.04 2.99 2.93 1a8tB1 GLY 98 H -0.12 -0.31 -0.70 -0.55 8.43 6.75 1a8tB1 GLY 98 HA2 -0.06 0.09 0.55 -0.51 4.01 4.08 1a8tB1 GLY 98 HA3 -0.04 -0.08 0.44 -0.51 4.01 3.81 1a8tB1 VAL 99 H -0.07 0.18 0.10 -0.55 8.24 7.90 1a8tB1 VAL 99 HA 0.01 0.38 1.00 -0.75 4.13 4.77 1a8tB1 VAL 99 HB -0.03 -0.13 -0.29 -0.04 2.12 1.63 1a8tB1 VAL 99 HG13 0.11 0.04 -0.66 -0.04 0.97 0.42 1a8tB1 VAL 99 HG23 -0.03 0.09 -0.17 -0.04 0.95 0.80 1a8tB1 GLN 100 H 0.08 0.57 0.15 -0.55 8.47 8.72 1a8tB1 GLN 100 HA 0.07 -0.00 0.43 -0.75 4.36 4.10 1a8tB1 GLN 100 HB2 0.18 0.11 0.38 -0.04 2.15 2.77 1a8tB1 GLN 100 HB3 -0.01 -0.08 0.08 -0.04 2.02 1.96 1a8tB1 GLN 100 HG2 0.08 0.16 0.15 -0.04 2.40 2.75 1a8tB1 GLN 100 HG3 0.08 -0.05 0.07 -0.04 2.39 2.44 1a8tB1 GLN 100 HE21 0.03 -0.02 -0.02 -0.04 6.97 6.93 1a8tB1 GLN 100 HE22 0.04 0.04 0.03 -0.04 7.69 7.77 1a8tB1 SER 101 H -0.05 0.12 0.32 -0.55 8.46 8.30 1a8tB1 SER 101 HA 0.28 0.34 1.03 -0.75 4.49 5.38 1a8tB1 SER 101 HB2 -0.04 -0.32 0.38 -0.04 3.95 3.94 1a8tB1 SER 101 HB3 0.12 0.00 0.02 -0.04 3.93 4.04 1a8tB1 TYR 102 H 0.49 0.39 0.22 -0.55 8.29 8.84 1a8tB1 TYR 102 HA 0.31 0.26 0.97 -0.75 4.56 5.34 1a8tB1 TYR 102 HB2 0.17 -0.05 -0.13 -0.04 3.06 3.01 1a8tB1 TYR 102 HB3 0.25 0.03 -0.01 -0.04 2.98 3.21 1a8tB1 TYR 102 HD2 0.07 0.03 -0.07 -0.04 7.15 7.14 1a8tB1 TYR 102 HE2 -0.20 0.02 -0.03 -0.04 6.85 6.59 1a8tB1 ALA 103 H 0.34 0.58 0.17 -0.55 8.40 8.95 1a8tB1 ALA 103 HA 0.26 -0.02 0.45 -0.75 4.34 4.28 1a8tB1 ALA 103 HB3 0.10 0.10 -0.21 -0.04 1.41 1.35 1a8tB1 ASN 104 H -0.40 0.20 0.08 -0.55 8.53 7.87 1a8tB1 ASN 104 HA -1.68 0.16 0.52 -0.75 4.76 3.00 1a8tB1 ASN 104 HB2 -0.66 0.10 0.10 -0.04 2.88 2.39 1a8tB1 ASN 104 HB3 -0.33 0.03 0.17 -0.04 2.79 2.62 1a8tB1 ASN 104 HD21 -0.63 0.01 0.11 -0.04 7.03 6.48 1a8tB1 ASN 104 HD22 -0.52 0.26 0.18 -0.04 7.74 7.62 1a8tB1 GLN 105 H -0.38 0.44 0.45 -0.55 8.47 8.43 1a8tB1 GLN 105 HA -0.11 0.10 0.49 -0.75 4.36 4.08 1a8tB1 GLN 105 HB2 -0.08 -0.05 0.05 -0.04 2.15 2.02 1a8tB1 GLN 105 HB3 -0.13 0.07 0.02 -0.04 2.02 1.94 1a8tB1 GLN 105 HG2 -0.03 0.02 -0.04 -0.04 2.40 2.30 1a8tB1 GLN 105 HG3 -0.07 -0.00 -0.09 -0.04 2.39 2.19 1a8tB1 GLN 105 HE21 -0.04 0.07 0.03 -0.04 6.97 6.99 1a8tB1 GLN 105 HE22 -0.06 -0.04 0.06 -0.04 7.69 7.61 1a8tB1 MET 106 H -0.31 0.12 -0.56 -0.55 8.47 7.17 1a8tB1 MET 106 HA -0.14 0.10 0.40 -0.75 4.52 4.13 1a8tB1 MET 106 HB2 -0.27 0.03 -0.01 -0.04 2.15 1.86 1a8tB1 MET 106 HB3 -0.16 -0.02 0.05 -0.04 2.03 1.86 1a8tB1 MET 106 HG2 -0.25 -0.01 0.02 -0.04 2.63 2.35 1a8tB1 MET 106 HG3 -0.67 0.07 0.05 -0.04 2.56 1.97 1a8tB1 MET 106 HE3 0.03 0.00 0.02 -0.04 2.10 2.10 1a8tB1 THR 107 H -0.15 0.78 -0.09 -0.55 8.28 8.27 1a8tB1 THR 107 HA 0.04 -0.02 0.35 -0.75 4.39 4.00 1a8tB1 THR 107 HB -0.00 0.15 -0.20 -0.04 4.32 4.22 1a8tB1 THR 107 HG23 0.16 -0.02 -0.25 -0.04 1.22 1.07 1a8tB1 ILE 108 H -0.08 0.22 -0.26 -0.55 8.25 7.59 1a8tB1 ILE 108 HA -0.02 0.12 0.48 -0.75 4.18 4.01 1a8tB1 ILE 108 HB -0.06 0.03 0.16 -0.04 1.89 1.98 1a8tB1 ILE 108 HG12 -0.02 0.07 -0.02 -0.04 1.49 1.48 1a8tB1 ILE 108 HG13 -0.02 -0.03 -0.17 -0.04 1.21 0.94 1a8tB1 ILE 108 HG23 -0.04 0.01 -0.09 -0.04 0.93 0.77 1a8tB1 ILE 108 HD13 -0.02 -0.03 -0.25 -0.04 0.88 0.53 1a8tB1 ASP 109 H -0.08 0.43 -0.20 -0.55 8.40 8.00 1a8tB1 ASP 109 HA -0.07 0.07 0.28 -0.75 4.63 4.14 1a8tB1 ASP 109 HB2 -0.09 0.10 0.06 -0.04 2.71 2.73 1a8tB1 ASP 109 HB3 -0.08 -0.02 0.03 -0.04 2.70 2.59 1a8tB1 LEU 110 H -0.12 0.27 -0.38 -0.55 8.37 7.59 1a8tB1 LEU 110 HA -0.29 0.09 0.59 -0.75 4.35 4.00 1a8tB1 LEU 110 HB2 -0.18 0.09 0.14 -0.04 1.64 1.65 1a8tB1 LEU 110 HB3 -0.79 -0.03 -0.08 -0.04 1.64 0.70 1a8tB1 LEU 110 HG -0.72 -0.06 0.03 -0.04 1.64 0.84 1a8tB1 LEU 110 HD13 -0.21 0.00 -0.01 -0.04 0.93 0.67 1a8tB1 LEU 110 HD23 0.01 0.11 -0.00 -0.04 0.89 0.97 1a8tB1 ALA 111 H -0.10 0.48 -0.19 -0.55 8.40 8.04 1a8tB1 ALA 111 HA -0.09 0.02 0.72 -0.75 4.34 4.23 1a8tB1 ALA 111 HB3 0.03 0.06 0.12 -0.04 1.41 1.58 1a8tB1 LYS 112 H -0.08 0.37 -0.05 -0.55 8.42 8.11 1a8tB1 LYS 112 HA -0.05 0.12 0.40 -0.75 4.32 4.04 1a8tB1 LYS 112 HB2 -0.06 0.14 0.06 -0.04 1.87 1.97 1a8tB1 LYS 112 HB3 -0.06 0.03 -0.03 -0.04 1.79 1.69 1a8tB1 LYS 112 HG2 -0.04 -0.02 0.04 -0.04 1.46 1.40 1a8tB1 LYS 112 HG3 -0.04 0.02 0.01 -0.04 1.46 1.40 1a8tB1 LYS 112 HD2 -0.05 -0.03 -0.07 -0.04 1.69 1.50 1a8tB1 LYS 112 HD3 -0.04 -0.02 -0.03 -0.04 1.68 1.55 1a8tB1 LYS 112 HE2 -0.03 -0.02 -0.01 -0.04 2.99 2.88 1a8tB1 LYS 112 HE3 -0.04 0.03 -0.02 -0.04 2.99 2.92 1a8tB1 GLU 113 H -0.13 0.03 -0.65 -0.55 8.60 7.30 1a8tB1 GLU 113 HA -0.08 0.21 0.80 -0.75 4.29 4.47 1a8tB1 GLU 113 HB2 -0.11 0.05 0.10 -0.04 2.09 2.08 1a8tB1 GLU 113 HB3 -0.18 -0.02 0.17 -0.04 1.99 1.92 1a8tB1 GLU 113 HG2 -0.13 -0.00 -0.35 -0.04 2.34 1.82 1a8tB1 GLU 113 HG3 -0.09 -0.00 0.02 -0.04 2.34 2.23 1a8tB1 LYS 114 H -0.20 0.40 -0.02 -0.55 8.42 8.05 1a8tB1 LYS 114 HA -0.10 0.10 0.55 -0.75 4.32 4.11 1a8tB1 LYS 114 HB2 -0.25 -0.05 0.12 -0.04 1.87 1.65 1a8tB1 LYS 114 HB3 -0.28 0.12 0.18 -0.04 1.79 1.76 1a8tB1 LYS 114 HG2 -0.08 -0.04 0.02 -0.04 1.46 1.32 1a8tB1 LYS 114 HG3 -0.04 0.04 0.10 -0.04 1.46 1.52 1a8tB1 LYS 114 HD2 -0.06 0.02 0.08 -0.04 1.69 1.70 1a8tB1 LYS 114 HD3 -0.06 -0.05 0.04 -0.04 1.68 1.57 1a8tB1 LYS 114 HE2 0.08 -0.03 0.03 -0.04 2.99 3.03 1a8tB1 LYS 114 HE3 0.02 0.04 0.06 -0.04 2.99 3.07 1a8tB1 GLY 115 H -0.07 0.09 -0.78 -0.55 8.43 7.13 1a8tB1 GLY 115 HA2 -0.03 0.06 0.14 -0.51 4.01 3.67 1a8tB1 GLY 115 HA3 -0.02 0.05 0.56 -0.51 4.01 4.09 1a8tB1 LEU 116 H -0.03 0.79 0.19 -0.55 8.37 8.77 1a8tB1 LEU 116 HA 0.01 0.12 0.83 -0.75 4.35 4.55 1a8tB1 LEU 116 HB2 0.02 -0.04 0.19 -0.04 1.64 1.77 1a8tB1 LEU 116 HB3 0.07 -0.03 0.14 -0.04 1.64 1.77 1a8tB1 LEU 116 HG -0.01 -0.15 -0.84 -0.04 1.64 0.61 1a8tB1 LEU 116 HD13 -0.10 -0.03 0.06 -0.04 0.93 0.83 1a8tB1 LEU 116 HD23 0.11 -0.00 -0.08 -0.04 0.89 0.87 1a8tB1 PRO 117 HA -0.01 0.02 0.41 -0.51 4.44 4.36 1a8tB1 PRO 117 HB2 0.01 0.04 -0.16 -0.04 2.28 2.13 1a8tB1 PRO 117 HB3 0.00 -0.13 0.06 -0.04 2.02 1.91 1a8tB1 PRO 117 HG2 0.07 0.04 0.02 -0.04 2.03 2.12 1a8tB1 PRO 117 HG3 0.05 0.07 0.10 -0.04 2.03 2.22 1a8tB1 PRO 117 HD2 0.05 0.10 0.24 -0.04 3.68 4.04 1a8tB1 PRO 117 HD3 0.03 0.08 0.20 -0.04 3.65 3.91 1a8tB1 VAL 118 H -0.02 0.15 0.08 -0.55 8.24 7.90 1a8tB1 VAL 118 HA 0.00 0.29 1.04 -0.75 4.13 4.71 1a8tB1 VAL 118 HB -0.04 -0.06 -0.02 -0.04 2.12 1.96 1a8tB1 VAL 118 HG13 -0.03 0.05 -0.02 -0.04 0.97 0.92 1a8tB1 VAL 118 HG23 -0.03 0.01 -0.25 -0.04 0.95 0.64 1a8tB1 PRO 119 HA 0.02 -0.01 0.45 -0.51 4.44 4.39 1a8tB1 PRO 119 HB2 0.03 0.03 -0.27 -0.04 2.28 2.03 1a8tB1 PRO 119 HB3 0.11 0.05 -0.32 -0.04 2.02 1.82 1a8tB1 PRO 119 HG2 0.05 -0.04 -0.24 -0.04 2.03 1.76 1a8tB1 PRO 119 HG3 0.11 0.02 -0.18 -0.04 2.03 1.93 1a8tB1 PRO 119 HD2 -0.00 0.05 0.12 -0.04 3.68 3.80 1a8tB1 PRO 119 HD3 0.03 0.26 0.10 -0.04 3.65 3.99 1a8tB1 GLU 120 H -0.16 0.03 0.30 -0.55 8.60 8.22 1a8tB1 GLU 120 HA -0.26 0.04 0.42 -0.75 4.29 3.74 1a8tB1 GLU 120 HB2 -0.83 -0.00 0.28 -0.04 2.09 1.50 1a8tB1 GLU 120 HB3 -1.70 -0.01 0.05 -0.04 1.99 0.29 1a8tB1 GLU 120 HG2 -0.20 0.01 0.21 -0.04 2.34 2.32 1a8tB1 GLU 120 HG3 -0.26 -0.00 0.09 -0.04 2.34 2.12 1a8tB1 HIS 121 H -0.72 0.26 0.02 -0.55 8.41 7.42 1a8tB1 HIS 121 HA 0.01 0.10 0.76 -0.75 4.63 4.74 1a8tB1 HIS 121 HB2 0.16 -0.11 0.05 -0.04 3.26 3.32 1a8tB1 HIS 121 HB3 0.11 0.04 -0.02 -0.04 3.20 3.29 1a8tB1 HIS 121 HD2 -0.05 0.04 -0.07 -0.04 6.97 6.85 1a8tB1 HIS 121 HE1 -0.41 -0.07 -0.02 -0.04 7.75 7.21 1a8tB1 GLY 122 H 0.07 0.15 0.22 -0.55 8.43 8.32 1a8tB1 GLY 122 HA2 0.02 0.47 0.67 -0.51 4.01 4.66 1a8tB1 GLY 122 HA3 0.00 -0.04 0.36 -0.51 4.01 3.82 1a8tB1 PHE 123 H -0.19 -0.04 0.29 -0.55 8.34 7.85 1a8tB1 PHE 123 HA 0.05 0.11 0.61 -0.75 4.62 4.64 1a8tB1 PHE 123 HB2 0.05 0.13 0.08 -0.04 3.15 3.37 1a8tB1 PHE 123 HB3 0.10 0.07 -0.36 -0.04 3.06 2.83 1a8tB1 PHE 123 HD2 0.08 -0.03 -0.56 -0.04 7.28 6.73 1a8tB1 PHE 123 HE2 0.10 0.08 -0.24 -0.04 7.38 7.27 1a8tB1 PHE 123 HZ 0.09 0.01 -0.20 -0.04 7.32 7.18 1a8tB1 THR 124 H 0.22 0.13 0.13 -0.55 8.28 8.21 1a8tB1 THR 124 HA 0.04 0.11 0.91 -0.75 4.39 4.70 1a8tB1 THR 124 HB 0.11 0.06 -0.01 -0.04 4.32 4.44 1a8tB1 THR 124 HG23 0.05 0.01 0.01 -0.04 1.22 1.24 1a8tB1 ASP 125 H 0.21 -0.00 0.14 -0.55 8.40 8.20 1a8tB1 ASP 125 HA 0.32 0.32 1.19 -0.75 4.63 5.69 1a8tB1 ASP 125 HB2 0.12 -0.07 0.17 -0.04 2.71 2.90 1a8tB1 ASP 125 HB3 0.16 0.05 0.08 -0.04 2.70 2.95 1a8tB1 SER 126 H 0.05 0.00 0.14 -0.55 8.46 8.11 1a8tB1 SER 126 HA -0.24 0.40 0.99 -0.75 4.49 4.89 1a8tB1 SER 126 HB2 -0.11 -0.05 0.04 -0.04 3.95 3.78 1a8tB1 SER 126 HB3 -0.27 -0.06 0.24 -0.04 3.93 3.80 1a8tB1 LEU 127 H -0.42 0.19 0.15 -0.55 8.37 7.75 1a8tB1 LEU 127 HA -0.27 0.00 0.19 -0.75 4.35 3.53 1a8tB1 LEU 127 HB2 -0.97 0.16 0.08 -0.04 1.64 0.87 1a8tB1 LEU 127 HB3 -0.63 -0.10 0.06 -0.04 1.64 0.93 1a8tB1 LEU 127 HG -0.24 0.10 -0.68 -0.04 1.64 0.78 1a8tB1 LEU 127 HD13 -0.01 -0.01 -0.06 -0.04 0.93 0.81 1a8tB1 LEU 127 HD23 -0.22 -0.01 -0.19 -0.04 0.89 0.43 1a8tB1 THR 128 H -0.15 0.13 0.11 -0.55 8.28 7.82 1a8tB1 THR 128 HA -0.16 0.15 0.64 -0.75 4.39 4.27 1a8tB1 THR 128 HB -0.07 0.00 0.11 -0.04 4.32 4.32 1a8tB1 THR 128 HG23 -0.06 0.01 -0.19 -0.04 1.22 0.93 1a8tB1 VAL 129 H -0.18 0.63 0.35 -0.55 8.24 8.50 1a8tB1 VAL 129 HA -0.25 0.15 0.88 -0.75 4.13 4.16 1a8tB1 VAL 129 HB -0.21 0.02 0.21 -0.04 2.12 2.10 1a8tB1 VAL 129 HG13 -0.27 -0.00 -0.31 -0.04 0.97 0.34 1a8tB1 VAL 129 HG23 -0.57 0.02 -0.09 -0.04 0.95 0.26 1a8tB1 SER 130 H -0.10 0.17 0.05 -0.55 8.46 8.03 1a8tB1 SER 130 HA -0.07 0.28 0.71 -0.75 4.49 4.66 1a8tB1 SER 130 HB2 -0.05 -0.01 -0.18 -0.04 3.95 3.67 1a8tB1 SER 130 HB3 -0.04 -0.02 0.01 -0.04 3.93 3.84 1a8tB1 LEU 131 H -0.04 0.77 0.17 -0.55 8.37 8.72 1a8tB1 LEU 131 HA -0.01 0.14 0.79 -0.75 4.35 4.51 1a8tB1 LEU 131 HB2 -0.03 0.00 -0.04 -0.04 1.64 1.53 1a8tB1 LEU 131 HB3 -0.03 -0.01 0.15 -0.04 1.64 1.71 1a8tB1 LEU 131 HG -0.00 0.11 -0.21 -0.04 1.64 1.49 1a8tB1 LEU 131 HD13 0.02 -0.02 -0.24 -0.04 0.93 0.65 1a8tB1 LEU 131 HD23 -0.01 -0.01 -0.14 -0.04 0.89 0.69 1a8tB1 ASP 132 H -0.00 0.22 0.04 -0.55 8.40 8.11 1a8tB1 ASP 132 HA 0.00 0.04 0.30 -0.75 4.63 4.21 1a8tB1 ASP 132 HB2 0.00 0.09 -0.06 -0.04 2.71 2.70 1a8tB1 ASP 132 HB3 -0.01 -0.03 -0.22 -0.04 2.70 2.41 1a8tB1 GLY 133 H -0.02 -0.15 -1.52 -0.55 8.43 6.19 1a8tB1 GLY 133 HA2 -0.02 -0.04 0.21 -0.51 4.01 3.66 1a8tB1 GLY 133 HA3 -0.02 0.20 0.87 -0.51 4.01 4.55 1a8tB1 MET 134 H -0.03 0.33 0.11 -0.55 8.47 8.33 1a8tB1 MET 134 HA -0.04 0.21 0.75 -0.75 4.52 4.69 1a8tB1 MET 134 HB2 -0.07 0.01 0.10 -0.04 2.15 2.14 1a8tB1 MET 134 HB3 -0.05 0.01 0.06 -0.04 2.03 2.00 1a8tB1 MET 134 HG2 -0.04 0.03 0.03 -0.04 2.63 2.61 1a8tB1 MET 134 HG3 -0.05 -0.04 -0.02 -0.04 2.56 2.41 1a8tB1 MET 134 HE3 -0.04 0.01 -0.19 -0.04 2.10 1.84 1a8tB1 PRO 135 HA -0.07 0.21 0.78 -0.51 4.44 4.85 1a8tB1 PRO 135 HB2 -0.06 0.01 -0.09 -0.04 2.28 2.10 1a8tB1 PRO 135 HB3 -0.05 0.04 -0.04 -0.04 2.02 1.93 1a8tB1 PRO 135 HG2 -0.10 -0.03 0.18 -0.04 2.03 2.03 1a8tB1 PRO 135 HG3 -0.05 0.07 0.07 -0.04 2.03 2.08 1a8tB1 PRO 135 HD2 -0.09 0.01 0.22 -0.04 3.68 3.78 1a8tB1 PRO 135 HD3 -0.05 0.20 0.25 -0.04 3.65 4.01 1a8tB1 LEU 136 H -0.09 0.62 0.28 -0.55 8.37 8.63 1a8tB1 LEU 136 HA -0.10 0.13 0.81 -0.75 4.35 4.44 1a8tB1 LEU 136 HB2 -0.06 -0.02 -0.05 -0.04 1.64 1.46 1a8tB1 LEU 136 HB3 -0.06 -0.02 -0.02 -0.04 1.64 1.50 1a8tB1 LEU 136 HG -0.09 0.20 0.15 -0.04 1.64 1.86 1a8tB1 LEU 136 HD13 -0.04 -0.02 -0.10 -0.04 0.93 0.74 1a8tB1 LEU 136 HD23 -0.06 -0.09 -0.21 -0.04 0.89 0.49 1a8tB1 GLN 137 H -0.01 0.47 0.06 -0.55 8.47 8.44 1a8tB1 GLN 137 HA -0.13 0.24 1.25 -0.75 4.36 4.97 1a8tB1 GLN 137 HB2 0.33 -0.01 0.05 -0.04 2.15 2.49 1a8tB1 GLN 137 HB3 -0.10 -0.03 -0.09 -0.04 2.02 1.75 1a8tB1 GLN 137 HG2 -0.01 -0.09 -0.26 -0.04 2.40 2.00 1a8tB1 GLN 137 HG3 0.02 0.22 -0.01 -0.04 2.39 2.58 1a8tB1 GLN 137 HE21 0.13 0.01 -0.04 -0.04 6.97 7.04 1a8tB1 GLN 137 HE22 0.03 -0.07 -0.07 -0.04 7.69 7.54 1a8tB1 CYS 138 H -0.33 0.40 0.16 -0.55 8.50 8.18 1a8tB1 CYS 138 HA -0.02 0.34 1.04 -0.75 4.58 5.19 1a8tB1 CYS 138 HB2 -0.70 -0.00 -0.04 -0.04 2.97 2.18 1a8tB1 CYS 138 HB3 -0.08 -0.02 -0.06 -0.04 2.97 2.77 1a8tB1 TYR 139 H 0.19 0.41 0.31 -0.55 8.29 8.65 1a8tB1 TYR 139 HA 0.13 0.26 0.81 -0.75 4.56 5.00 1a8tB1 TYR 139 HB2 0.21 -0.02 0.09 -0.04 3.06 3.30 1a8tB1 TYR 139 HB3 0.14 0.03 -0.24 -0.04 2.98 2.86 1a8tB1 TYR 139 HD2 0.18 0.05 -0.13 -0.04 7.15 7.21 1a8tB1 TYR 139 HE2 0.29 -0.02 -0.11 -0.04 6.85 6.97 1a8tB1 TYR 140 H 0.42 0.52 0.17 -0.55 8.29 8.85 1a8tB1 TYR 140 HA 0.19 0.22 0.86 -0.75 4.56 5.08 1a8tB1 TYR 140 HB2 0.19 -0.07 0.09 -0.04 3.06 3.23 1a8tB1 TYR 140 HB3 0.21 0.11 0.35 -0.04 2.98 3.61 1a8tB1 TYR 140 HD2 0.06 0.19 0.07 -0.04 7.15 7.43 1a8tB1 TYR 140 HE2 -0.00 0.02 -0.13 -0.04 6.85 6.70 1a8tB1 LEU 141 H -0.06 0.31 0.05 -0.55 8.37 8.13 1a8tB1 LEU 141 HA -0.11 0.16 0.89 -0.75 4.35 4.54 1a8tB1 LEU 141 HB2 -0.06 0.08 0.15 -0.04 1.64 1.77 1a8tB1 LEU 141 HB3 -0.07 -0.03 0.14 -0.04 1.64 1.64 1a8tB1 LEU 141 HG 0.11 -0.08 -0.33 -0.04 1.64 1.30 1a8tB1 LEU 141 HD13 0.12 0.02 -0.09 -0.04 0.93 0.93 1a8tB1 LEU 141 HD23 -0.13 -0.01 -0.16 -0.04 0.89 0.55 1a8tB1 GLY 142 H -1.48 0.04 -0.35 -0.55 8.43 6.10 1a8tB1 GLY 142 HA2 -0.53 -0.04 0.33 -0.51 4.01 3.27 1a8tB1 GLY 142 HA3 -0.24 0.18 0.80 -0.51 4.01 4.24 1a8tB1 GLY 143 H -0.05 0.02 0.14 -0.55 8.43 7.99 1a8tB1 GLY 143 HA2 -0.02 0.18 0.48 -0.51 4.01 4.13 1a8tB1 GLY 143 HA3 -0.02 -0.07 0.33 -0.51 4.01 3.75 1a8tB1 GLY 144 H -0.33 0.18 -0.32 -0.55 8.43 7.41 1a8tB1 GLY 144 HA2 -0.34 0.17 0.32 -0.51 4.01 3.65 1a8tB1 GLY 144 HA3 -1.34 0.05 0.42 -0.51 4.01 2.63 1a8tB1 HIS 145 H -1.41 0.19 0.09 -0.55 8.41 6.73 1a8tB1 HIS 145 HA -1.32 0.14 0.29 -0.75 4.63 2.99 1a8tB1 HIS 145 HB2 -0.53 0.22 0.06 -0.04 3.26 2.97 1a8tB1 HIS 145 HB3 -0.59 -0.20 0.09 -0.04 3.20 2.46 1a8tB1 HIS 145 HD2 -0.23 0.20 0.05 -0.04 6.97 6.95 1a8tB1 HIS 145 HE1 0.11 -0.10 -0.05 -0.04 7.75 7.67 1a8tB1 ALA 146 H -0.57 0.13 0.05 -0.55 8.40 7.46 1a8tB1 ALA 146 HA -0.41 0.56 0.68 -0.75 4.34 4.41 1a8tB1 ALA 146 HB3 -0.81 -0.03 0.07 -0.04 1.41 0.61 1a8tB1 THR 147 H -0.08 0.48 0.20 -0.55 8.28 8.33 1a8tB1 THR 147 HA -0.04 -0.04 0.47 -0.75 4.39 4.04 1a8tB1 THR 147 HB 0.03 0.01 0.05 -0.04 4.32 4.37 1a8tB1 THR 147 HG23 -0.00 0.06 -0.02 -0.04 1.22 1.22 1a8tB1 ASP 148 H -0.03 -0.03 -0.35 -0.55 8.40 7.44 1a8tB1 ASP 148 HA -0.13 0.27 0.79 -0.75 4.63 4.81 1a8tB1 ASP 148 HB2 -0.04 0.02 -0.02 -0.04 2.71 2.64 1a8tB1 ASP 148 HB3 -0.03 0.04 -0.18 -0.04 2.70 2.49 1a8tB1 ASN 149 H -0.05 0.12 -0.20 -0.55 8.53 7.86 1a8tB1 ASN 149 HA 0.08 0.22 0.57 -0.75 4.76 4.87 1a8tB1 ASN 149 HB2 -0.02 0.17 -0.05 -0.04 2.88 2.94 1a8tB1 ASN 149 HB3 -0.15 -0.20 0.12 -0.04 2.79 2.51 1a8tB1 ASN 149 HD21 -0.34 -0.08 -0.28 -0.04 7.03 6.29 1a8tB1 ASN 149 HD22 -0.23 -0.04 -0.03 -0.04 7.74 7.40 1a8tB1 ILE 150 H 0.12 0.29 0.35 -0.55 8.25 8.46 1a8tB1 ILE 150 HA 0.28 0.26 1.19 -0.75 4.18 5.15 1a8tB1 ILE 150 HB 0.29 -0.08 0.21 -0.04 1.89 2.27 1a8tB1 ILE 150 HG12 0.16 0.03 0.02 -0.04 1.49 1.66 1a8tB1 ILE 150 HG13 0.15 -0.03 0.02 -0.04 1.21 1.31 1a8tB1 ILE 150 HG23 0.44 -0.01 -0.15 -0.04 0.93 1.17 1a8tB1 ILE 150 HD13 0.26 -0.02 -0.18 -0.04 0.88 0.90 1a8tB1 VAL 151 H 0.25 0.38 0.36 -0.55 8.24 8.68 1a8tB1 VAL 151 HA 0.03 0.33 0.79 -0.75 4.13 4.53 1a8tB1 VAL 151 HB 0.02 -0.02 -0.01 -0.04 2.12 2.06 1a8tB1 VAL 151 HG13 0.10 0.04 -0.19 -0.04 0.97 0.88 1a8tB1 VAL 151 HG23 0.28 -0.02 -0.17 -0.04 0.95 1.01 1a8tB1 VAL 152 H 0.10 0.39 0.04 -0.55 8.24 8.22 1a8tB1 VAL 152 HA 0.16 0.45 1.05 -0.75 4.13 5.03 1a8tB1 VAL 152 HB 0.24 -0.07 0.15 -0.04 2.12 2.40 1a8tB1 VAL 152 HG13 0.06 -0.02 -0.22 -0.04 0.97 0.75 1a8tB1 VAL 152 HG23 0.15 -0.00 -0.29 -0.04 0.95 0.77 1a8tB1 TRP 153 H 0.34 0.73 0.23 -0.55 7.97 8.72 1a8tB1 TRP 153 HA -0.18 0.12 0.77 -0.75 4.62 4.57 1a8tB1 TRP 153 HB2 -0.33 0.02 -0.05 -0.04 3.23 2.84 1a8tB1 TRP 153 HB3 0.28 -0.04 0.16 -0.04 3.23 3.59 1a8tB1 TRP 153 HD1 0.36 -0.05 -0.05 -0.04 7.22 7.44 1a8tB1 TRP 153 HE1 0.17 0.01 -0.07 -0.04 10.20 10.28 1a8tB1 TRP 153 HE3 -0.34 -0.05 -0.18 -0.04 7.59 6.98 1a8tB1 TRP 153 HZ2 0.10 0.02 -0.12 -0.04 7.44 7.40 1a8tB1 TRP 153 HZ3 -0.06 -0.02 -0.58 -0.04 7.13 6.43 1a8tB1 TRP 153 HH2 0.04 0.15 -0.32 -0.04 7.19 7.02 1a8tB1 LEU 154 H -0.27 0.71 0.37 -0.55 8.37 8.63 1a8tB1 LEU 154 HA -0.33 0.24 0.77 -0.75 4.35 4.28 1a8tB1 LEU 154 HB2 -0.27 -0.14 0.31 -0.04 1.64 1.51 1a8tB1 LEU 154 HB3 -0.22 -0.03 0.10 -0.04 1.64 1.44 1a8tB1 LEU 154 HG -0.07 0.07 0.02 -0.04 1.64 1.61 1a8tB1 LEU 154 HD13 -0.07 -0.01 -0.04 -0.04 0.93 0.76 1a8tB1 LEU 154 HD23 -0.08 -0.00 -0.16 -0.04 0.89 0.60 1a8tB1 PRO 155 HA -1.10 0.10 0.33 -0.51 4.44 3.26 1a8tB1 PRO 155 HB2 -0.15 0.02 0.02 -0.04 2.28 2.13 1a8tB1 PRO 155 HB3 -0.05 0.04 0.07 -0.04 2.02 2.04 1a8tB1 PRO 155 HG2 -0.10 -0.02 0.07 -0.04 2.03 1.95 1a8tB1 PRO 155 HG3 -0.42 0.04 0.02 -0.04 2.03 1.62 1a8tB1 PRO 155 HD2 -0.28 0.32 0.39 -0.04 3.68 4.06 1a8tB1 PRO 155 HD3 -0.44 0.84 0.83 -0.04 3.65 4.84 1a8tB1 THR 156 H -0.25 0.12 -0.17 -0.55 8.28 7.43 1a8tB1 THR 156 HA -0.10 0.21 0.58 -0.75 4.39 4.33 1a8tB1 THR 156 HB -0.08 0.03 0.08 -0.04 4.32 4.31 1a8tB1 THR 156 HG23 -0.06 0.01 -0.00 -0.04 1.22 1.12 1a8tB1 GLU 157 H -0.24 0.07 -0.13 -0.55 8.60 7.75 1a8tB1 GLU 157 HA -0.07 0.18 0.78 -0.75 4.29 4.43 1a8tB1 GLU 157 HB2 -0.11 -0.10 0.03 -0.04 2.09 1.87 1a8tB1 GLU 157 HB3 -0.05 0.01 0.02 -0.04 1.99 1.93 1a8tB1 GLU 157 HG2 -0.14 -0.10 -0.03 -0.04 2.34 2.03 1a8tB1 GLU 157 HG3 -0.10 -0.00 -0.05 -0.04 2.34 2.15 1a8tB1 ASN 158 H -0.34 0.29 0.17 -0.55 8.53 8.09 1a8tB1 ASN 158 HA -0.27 0.07 0.23 -0.75 4.76 4.03 1a8tB1 ASN 158 HB2 0.02 0.34 0.61 -0.04 2.88 3.82 1a8tB1 ASN 158 HB3 0.18 0.19 0.34 -0.04 2.79 3.46 1a8tB1 ASN 158 HD21 0.24 -0.02 -0.03 -0.04 7.03 7.18 1a8tB1 ASN 158 HD22 0.51 -0.05 -0.05 -0.04 7.74 8.12 1a8tB1 ILE 159 H -0.22 0.05 0.19 -0.55 8.25 7.72 1a8tB1 ILE 159 HA 0.17 0.21 0.94 -0.75 4.18 4.74 1a8tB1 ILE 159 HB -0.03 -0.07 -0.01 -0.04 1.89 1.74 1a8tB1 ILE 159 HG12 -0.01 -0.11 -0.22 -0.04 1.49 1.11 1a8tB1 ILE 159 HG13 -0.03 -0.04 -0.08 -0.04 1.21 1.02 1a8tB1 ILE 159 HG23 0.09 -0.00 -0.15 -0.04 0.93 0.82 1a8tB1 ILE 159 HD13 0.22 0.03 -0.15 -0.04 0.88 0.94 1a8tB1 LEU 160 H 0.20 0.37 0.17 -0.55 8.37 8.56 1a8tB1 LEU 160 HA 0.22 0.24 0.98 -0.75 4.35 5.03 1a8tB1 LEU 160 HB2 0.17 0.06 -0.09 -0.04 1.64 1.75 1a8tB1 LEU 160 HB3 0.11 0.02 0.27 -0.04 1.64 2.00 1a8tB1 LEU 160 HG -0.03 -0.08 -0.43 -0.04 1.64 1.06 1a8tB1 LEU 160 HD13 -0.55 0.03 -0.28 -0.04 0.93 0.09 1a8tB1 LEU 160 HD23 -0.08 0.01 -0.04 -0.04 0.89 0.74 1a8tB1 PHE 161 H 0.21 0.57 0.22 -0.55 8.34 8.78 1a8tB1 PHE 161 HA 0.02 0.04 0.59 -0.75 4.62 4.52 1a8tB1 PHE 161 HB2 -0.00 0.00 0.07 -0.04 3.15 3.17 1a8tB1 PHE 161 HB3 0.01 -0.01 0.22 -0.04 3.06 3.24 1a8tB1 PHE 161 HD2 -0.01 0.00 -0.07 -0.04 7.28 7.17 1a8tB1 PHE 161 HE2 -0.05 0.05 -0.22 -0.04 7.38 7.12 1a8tB1 PHE 161 HZ -0.06 0.06 -0.15 -0.04 7.32 7.13 1a8tB1 GLY 162 H -0.04 0.25 0.44 -0.55 8.43 8.54 1a8tB1 GLY 162 HA2 -0.12 -0.03 0.40 -0.51 4.01 3.75 1a8tB1 GLY 162 HA3 -0.10 0.06 0.40 -0.51 4.01 3.87 1a8tB1 GLY 163 H -0.92 0.16 -0.27 -0.55 8.43 6.86 1a8tB1 GLY 163 HA2 -0.68 0.06 0.10 -0.51 4.01 2.98 1a8tB1 GLY 163 HA3 -0.51 0.13 0.44 -0.51 4.01 3.56 1a8tB1 CYS 164 H 0.09 0.11 0.10 -0.55 8.50 8.25 1a8tB1 CYS 164 HA 0.03 -0.02 0.50 -0.75 4.58 4.34 1a8tB1 CYS 164 HB2 -0.01 -0.02 0.03 -0.04 2.97 2.92 1a8tB1 CYS 164 HB3 -0.14 0.07 0.20 -0.04 2.97 3.06 1a8tB1 MET 165 H -0.03 0.33 -0.42 -0.55 8.47 7.80 1a8tB1 MET 165 HA -0.04 -0.14 0.40 -0.75 4.52 3.98 1a8tB1 MET 165 HB2 -0.08 -0.12 0.05 -0.04 2.15 1.95 1a8tB1 MET 165 HB3 -0.02 0.09 0.07 -0.04 2.03 2.13 1a8tB1 MET 165 HG2 0.08 0.03 -0.14 -0.04 2.63 2.56 1a8tB1 MET 165 HG3 0.23 -0.05 -0.20 -0.04 2.56 2.50 1a8tB1 MET 165 HE3 0.08 0.01 -0.23 -0.04 2.10 1.92 1a8tB1 LEU 166 H 0.05 0.23 -0.23 -0.55 8.37 7.88 1a8tB1 LEU 166 HA 0.14 0.21 0.89 -0.75 4.35 4.84 1a8tB1 LEU 166 HB2 0.06 -0.01 -0.20 -0.04 1.64 1.45 1a8tB1 LEU 166 HB3 0.07 0.08 0.01 -0.04 1.64 1.76 1a8tB1 LEU 166 HG 0.00 0.08 -0.06 -0.04 1.64 1.62 1a8tB1 LEU 166 HD13 0.04 -0.01 -0.18 -0.04 0.93 0.75 1a8tB1 LEU 166 HD23 0.07 -0.05 -0.16 -0.04 0.89 0.71 1a8tB1 LYS 167 H 0.04 0.23 0.19 -0.55 8.42 8.32 1a8tB1 LYS 167 HA 0.05 0.15 0.98 -0.75 4.32 4.76 1a8tB1 LYS 167 HB2 -0.03 0.04 -0.13 -0.04 1.87 1.72 1a8tB1 LYS 167 HB3 0.01 -0.05 0.08 -0.04 1.79 1.78 1a8tB1 LYS 167 HG2 0.02 0.00 -0.26 -0.04 1.46 1.19 1a8tB1 LYS 167 HG3 -0.16 -0.00 -0.03 -0.04 1.46 1.23 1a8tB1 LYS 167 HD2 -0.09 0.24 0.04 -0.04 1.69 1.84 1a8tB1 LYS 167 HD3 -0.03 -0.10 -0.01 -0.04 1.68 1.50 1a8tB1 LYS 167 HE2 0.15 0.02 -0.06 -0.04 2.99 3.06 1a8tB1 LYS 167 HE3 -0.04 -0.10 0.11 -0.04 2.99 2.92 1a8tB1 ASP 168 H 0.08 0.13 0.10 -0.55 8.40 8.16 1a8tB1 ASP 168 HA 0.07 0.16 0.38 -0.75 4.63 4.49 1a8tB1 ASP 168 HB2 0.07 0.11 0.05 -0.04 2.71 2.90 1a8tB1 ASP 168 HB3 0.06 -0.15 -0.05 -0.04 2.70 2.53 1a8tB1 ASN 169 H -0.02 0.25 0.11 -0.55 8.53 8.33 1a8tB1 ASN 169 HA -0.51 0.07 0.21 -0.75 4.76 3.78 1a8tB1 ASN 169 HB2 -0.09 0.03 0.04 -0.04 2.88 2.82 1a8tB1 ASN 169 HB3 -0.15 0.03 0.10 -0.04 2.79 2.72 1a8tB1 ASN 169 HD21 -0.05 -0.12 -0.00 -0.04 7.03 6.82 1a8tB1 ASN 169 HD22 -0.08 0.05 0.01 -0.04 7.74 7.69 1a8tB1 GLN 170 H 0.02 0.08 -1.03 -0.55 8.47 7.00 1a8tB1 GLN 170 HA -0.02 0.22 0.85 -0.75 4.36 4.65 1a8tB1 GLN 170 HB2 -0.00 -0.10 -0.08 -0.04 2.15 1.92 1a8tB1 GLN 170 HB3 0.01 -0.01 0.10 -0.04 2.02 2.08 1a8tB1 GLN 170 HG2 -0.02 0.04 0.03 -0.04 2.40 2.41 1a8tB1 GLN 170 HG3 -0.04 0.01 -0.17 -0.04 2.39 2.15 1a8tB1 GLN 170 HE21 -0.01 -0.01 -0.01 -0.04 6.97 6.89 1a8tB1 GLN 170 HE22 -0.01 0.02 -0.00 -0.04 7.69 7.66 1a8tB1 THR 171 H 0.24 0.58 0.16 -0.55 8.28 8.71 1a8tB1 THR 171 HA 0.05 0.15 0.94 -0.75 4.39 4.77 1a8tB1 THR 171 HB 0.03 -0.07 0.11 -0.04 4.32 4.34 1a8tB1 THR 171 HG23 0.07 0.06 -0.03 -0.04 1.22 1.27 1a8tB1 THR 172 H 0.02 0.05 0.16 -0.55 8.28 7.96 1a8tB1 THR 172 HA 0.00 0.23 0.80 -0.75 4.39 4.67 1a8tB1 THR 172 HB 0.03 0.06 -0.10 -0.04 4.32 4.27 1a8tB1 THR 172 HG23 0.02 -0.01 -0.00 -0.04 1.22 1.19 1a8tB1 SER 173 H -0.02 0.03 0.09 -0.55 8.46 8.01 1a8tB1 SER 173 HA -0.05 0.28 0.91 -0.75 4.49 4.88 1a8tB1 SER 173 HB2 0.00 0.06 -0.07 -0.04 3.95 3.90 1a8tB1 SER 173 HB3 -0.00 -0.01 -0.04 -0.04 3.93 3.84 1a8tB1 ILE 174 H -0.11 0.12 0.11 -0.55 8.25 7.82 1a8tB1 ILE 174 HA -0.14 0.18 0.55 -0.75 4.18 4.02 1a8tB1 ILE 174 HB -0.26 0.01 0.02 -0.04 1.89 1.62 1a8tB1 ILE 174 HG12 0.11 0.02 -0.15 -0.04 1.49 1.43 1a8tB1 ILE 174 HG13 -0.45 0.03 -0.07 -0.04 1.21 0.67 1a8tB1 ILE 174 HG23 -0.38 -0.03 -0.23 -0.04 0.93 0.24 1a8tB1 ILE 174 HD13 -0.18 -0.00 -0.08 -0.04 0.88 0.58 1a8tB1 GLY 175 H -0.05 0.02 0.03 -0.55 8.43 7.89 1a8tB1 GLY 175 HA2 0.09 0.04 0.29 -0.51 4.01 3.92 1a8tB1 GLY 175 HA3 -0.00 0.10 0.52 -0.51 4.01 4.11 1a8tB1 ASN 176 H -0.08 0.24 0.18 -0.55 8.53 8.33 1a8tB1 ASN 176 HA 0.07 0.07 0.81 -0.75 4.76 4.96 1a8tB1 ASN 176 HB2 -0.29 0.05 0.05 -0.04 2.88 2.65 1a8tB1 ASN 176 HB3 -0.10 0.05 0.14 -0.04 2.79 2.84 1a8tB1 ASN 176 HD21 -0.22 -0.01 -0.05 -0.04 7.03 6.71 1a8tB1 ASN 176 HD22 -0.36 0.04 -0.02 -0.04 7.74 7.36 1a8tB1 ILE 177 H 0.07 0.16 0.24 -0.55 8.25 8.18 1a8tB1 ILE 177 HA 0.12 0.21 0.64 -0.75 4.18 4.40 1a8tB1 ILE 177 HB 0.08 0.03 0.02 -0.04 1.89 1.97 1a8tB1 ILE 177 HG12 -0.13 0.12 -0.22 -0.04 1.49 1.21 1a8tB1 ILE 177 HG13 -0.20 0.02 -0.12 -0.04 1.21 0.87 1a8tB1 ILE 177 HG23 0.19 0.01 -0.04 -0.04 0.93 1.04 1a8tB1 ILE 177 HD13 0.24 -0.07 -1.07 -0.04 0.88 -0.06 1a8tB1 SER 178 H 0.07 -0.03 0.08 -0.55 8.46 8.03 1a8tB1 SER 178 HA 0.09 0.11 0.39 -0.75 4.49 4.32 1a8tB1 SER 178 HB2 0.05 -0.03 0.05 -0.04 3.95 3.97 1a8tB1 SER 178 HB3 0.10 0.07 0.07 -0.04 3.93 4.13 1a8tB1 ASP 179 H 0.01 0.08 -0.36 -0.55 8.40 7.59 1a8tB1 ASP 179 HA 0.09 0.28 1.00 -0.75 4.63 5.24 1a8tB1 ASP 179 HB2 0.07 -0.04 0.06 -0.04 2.71 2.76 1a8tB1 ASP 179 HB3 0.13 -0.14 0.29 -0.04 2.70 2.94 1a8tB1 ALA 180 H 0.00 0.60 -0.12 -0.55 8.40 8.33 1a8tB1 ALA 180 HA -0.19 0.02 0.60 -0.75 4.34 4.01 1a8tB1 ALA 180 HB3 -0.02 0.04 0.07 -0.04 1.41 1.46 1a8tB1 ASP 181 H -0.11 0.69 -0.07 -0.55 8.40 8.36 1a8tB1 ASP 181 HA 0.05 0.09 0.69 -0.75 4.63 4.71 1a8tB1 ASP 181 HB2 0.01 0.06 -0.07 -0.04 2.71 2.67 1a8tB1 ASP 181 HB3 -0.01 -0.01 0.08 -0.04 2.70 2.72 1a8tB1 VAL 182 H 0.15 0.26 -0.07 -0.55 8.24 8.03 1a8tB1 VAL 182 HA 0.50 0.13 0.57 -0.75 4.13 4.58 1a8tB1 VAL 182 HB 0.20 0.03 -0.08 -0.04 2.12 2.23 1a8tB1 VAL 182 HG13 0.37 0.01 -0.03 -0.04 0.97 1.29 1a8tB1 VAL 182 HG23 0.28 0.02 -0.02 -0.04 0.95 1.19 1a8tB1 THR 183 H 0.12 0.05 -0.09 -0.55 8.28 7.81 1a8tB1 THR 183 HA 0.09 0.13 0.34 -0.75 4.39 4.20 1a8tB1 THR 183 HB 0.06 0.04 -0.05 -0.04 4.32 4.33 1a8tB1 THR 183 HG23 0.04 0.03 0.03 -0.04 1.22 1.28 1a8tB1 ALA 184 H 0.09 -0.01 -0.25 -0.55 8.40 7.67 1a8tB1 ALA 184 HA 0.07 0.08 0.30 -0.75 4.34 4.03 1a8tB1 ALA 184 HB3 0.04 0.00 0.02 -0.04 1.41 1.42 1a8tB1 TRP 185 H 0.32 0.35 -0.59 -0.55 7.97 7.50 1a8tB1 TRP 185 HA -0.00 0.29 0.77 -0.75 4.62 4.92 1a8tB1 TRP 185 HB2 0.02 0.13 0.20 -0.04 3.23 3.54 1a8tB1 TRP 185 HB3 0.02 0.10 0.19 -0.04 3.23 3.50 1a8tB1 TRP 185 HD1 -0.01 -0.05 -0.02 -0.04 7.22 7.10 1a8tB1 TRP 185 HE1 -0.02 0.35 0.12 -0.04 10.20 10.60 1a8tB1 TRP 185 HE3 0.04 0.02 -0.06 -0.04 7.59 7.54 1a8tB1 TRP 185 HZ2 -0.08 0.21 0.06 -0.04 7.44 7.59 1a8tB1 TRP 185 HZ3 -0.01 -0.03 -0.13 -0.04 7.13 6.92 1a8tB1 TRP 185 HH2 -0.06 0.09 -0.03 -0.04 7.19 7.14 1a8tB1 PRO 186 HA -0.00 0.01 0.34 -0.51 4.44 4.28 1a8tB1 PRO 186 HB2 0.00 0.02 -0.01 -0.04 2.28 2.26 1a8tB1 PRO 186 HB3 -0.04 0.05 0.14 -0.04 2.02 2.12 1a8tB1 PRO 186 HG2 0.05 0.13 0.08 -0.04 2.03 2.25 1a8tB1 PRO 186 HG3 0.01 0.04 0.06 -0.04 2.03 2.10 1a8tB1 PRO 186 HD2 0.21 0.25 0.11 -0.04 3.68 4.21 1a8tB1 PRO 186 HD3 0.08 0.08 0.16 -0.04 3.65 3.93 1a8tB1 LYS 187 H 0.10 0.12 -1.06 -0.55 8.42 7.02 1a8tB1 LYS 187 HA 0.02 0.06 0.53 -0.75 4.32 4.17 1a8tB1 LYS 187 HB2 0.05 0.00 -0.05 -0.04 1.87 1.83 1a8tB1 LYS 187 HB3 0.03 0.16 -0.02 -0.04 1.79 1.92 1a8tB1 LYS 187 HG2 0.01 -0.03 -0.03 -0.04 1.46 1.38 1a8tB1 LYS 187 HG3 0.00 -0.01 -0.01 -0.04 1.46 1.41 1a8tB1 LYS 187 HD2 0.01 -0.01 -0.07 -0.04 1.69 1.58 1a8tB1 LYS 187 HD3 0.01 0.00 -0.04 -0.04 1.68 1.61 1a8tB1 LYS 187 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.92 1a8tB1 LYS 187 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.95 1a8tB1 THR 188 H 0.09 0.41 0.07 -0.55 8.28 8.30 1a8tB1 THR 188 HA -0.01 0.08 0.58 -0.75 4.39 4.29 1a8tB1 THR 188 HB 0.08 0.17 0.27 -0.04 4.32 4.79 1a8tB1 THR 188 HG23 -0.03 -0.00 -0.22 -0.04 1.22 0.93 1a8tB1 LEU 189 H 0.10 0.45 -0.25 -0.55 8.37 8.13 1a8tB1 LEU 189 HA 0.07 0.05 0.46 -0.75 4.35 4.18 1a8tB1 LEU 189 HB2 0.07 0.04 0.01 -0.04 1.64 1.71 1a8tB1 LEU 189 HB3 0.03 0.03 0.01 -0.04 1.64 1.67 1a8tB1 LEU 189 HG 0.36 0.02 -0.15 -0.04 1.64 1.83 1a8tB1 LEU 189 HD13 0.00 0.01 -0.16 -0.04 0.93 0.74 1a8tB1 LEU 189 HD23 0.12 -0.01 -0.07 -0.04 0.89 0.89 1a8tB1 ASP 190 H 0.01 0.38 -0.25 -0.55 8.40 7.99 1a8tB1 ASP 190 HA -0.02 0.09 0.46 -0.75 4.63 4.41 1a8tB1 ASP 190 HB2 -0.02 0.09 -0.03 -0.04 2.71 2.71 1a8tB1 ASP 190 HB3 -0.03 -0.04 0.10 -0.04 2.70 2.68 1a8tB1 LYS 191 H -0.03 0.31 -0.43 -0.55 8.42 7.73 1a8tB1 LYS 191 HA -0.10 0.08 0.61 -0.75 4.32 4.16 1a8tB1 LYS 191 HB2 -0.05 0.23 0.13 -0.04 1.87 2.14 1a8tB1 LYS 191 HB3 -0.11 -0.05 -0.00 -0.04 1.79 1.58 1a8tB1 LYS 191 HG2 -0.08 -0.07 0.04 -0.04 1.46 1.31 1a8tB1 LYS 191 HG3 -0.05 0.12 0.05 -0.04 1.46 1.54 1a8tB1 LYS 191 HD2 -0.07 -0.07 0.02 -0.04 1.69 1.53 1a8tB1 LYS 191 HD3 -0.05 -0.06 0.00 -0.04 1.68 1.53 1a8tB1 LYS 191 HE2 -0.04 0.06 0.08 -0.04 2.99 3.04 1a8tB1 LYS 191 HE3 -0.07 0.06 0.16 -0.04 2.99 3.10 1a8tB1 VAL 192 H -0.01 0.28 -0.26 -0.55 8.24 7.70 1a8tB1 VAL 192 HA 0.05 0.04 0.40 -0.75 4.13 3.87 1a8tB1 VAL 192 HB 0.05 0.11 0.17 -0.04 2.12 2.41 1a8tB1 VAL 192 HG13 0.07 -0.01 -0.08 -0.04 0.97 0.91 1a8tB1 VAL 192 HG23 0.10 -0.00 -0.04 -0.04 0.95 0.97 1a8tB1 LYS 193 H -0.04 0.06 -0.75 -0.55 8.42 7.13 1a8tB1 LYS 193 HA -0.03 0.08 0.34 -0.75 4.32 3.96 1a8tB1 LYS 193 HB2 -0.01 0.06 0.02 -0.04 1.87 1.90 1a8tB1 LYS 193 HB3 -0.04 0.13 0.07 -0.04 1.79 1.91 1a8tB1 LYS 193 HG2 -0.03 0.01 -0.08 -0.04 1.46 1.32 1a8tB1 LYS 193 HG3 -0.03 -0.01 -0.04 -0.04 1.46 1.34 1a8tB1 LYS 193 HD2 -0.01 -0.01 -0.11 -0.04 1.69 1.53 1a8tB1 LYS 193 HD3 -0.01 0.00 -0.09 -0.04 1.68 1.54 1a8tB1 LYS 193 HE2 -0.01 -0.02 -0.08 -0.04 2.99 2.84 1a8tB1 LYS 193 HE3 -0.01 0.04 -0.06 -0.04 2.99 2.91 1a8tB1 ALA 194 H -0.11 0.16 -0.38 -0.55 8.40 7.52 1a8tB1 ALA 194 HA -0.12 0.01 0.44 -0.75 4.34 3.92 1a8tB1 ALA 194 HB3 -0.12 -0.00 0.21 -0.04 1.41 1.46 1a8tB1 LYS 195 H -0.41 0.55 -0.17 -0.55 8.42 7.83 1a8tB1 LYS 195 HA -0.40 0.22 1.00 -0.75 4.32 4.39 1a8tB1 LYS 195 HB2 -0.75 -0.06 0.09 -0.04 1.87 1.12 1a8tB1 LYS 195 HB3 -0.61 -0.02 0.02 -0.04 1.79 1.13 1a8tB1 LYS 195 HG2 -1.98 0.11 -0.30 -0.04 1.46 -0.75 1a8tB1 LYS 195 HG3 -3.41 -0.06 -0.32 -0.04 1.46 -2.38 1a8tB1 LYS 195 HD2 -0.71 0.04 -0.10 -0.04 1.69 0.87 1a8tB1 LYS 195 HD3 -1.12 -0.04 -0.15 -0.04 1.68 0.33 1a8tB1 LYS 195 HE2 -1.16 -0.04 -0.10 -0.04 2.99 1.66 1a8tB1 LYS 195 HE3 -1.41 -0.03 -0.09 -0.04 2.99 1.42 1a8tB1 PHE 196 H -0.30 0.24 -0.51 -0.55 8.34 7.22 1a8tB1 PHE 196 HA -0.70 0.16 0.78 -0.75 4.62 4.11 1a8tB1 PHE 196 HB2 -0.32 0.36 0.11 -0.04 3.15 3.26 1a8tB1 PHE 196 HB3 -0.57 -0.11 0.08 -0.04 3.06 2.42 1a8tB1 PHE 196 HD2 -1.13 0.06 -0.03 -0.04 7.28 6.14 1a8tB1 PHE 196 HE2 -0.80 -0.03 -0.12 -0.04 7.38 6.39 1a8tB1 PHE 196 HZ -0.90 -0.04 -0.15 -0.04 7.32 6.19 1a8tB1 PRO 197 HA -0.04 0.05 0.34 -0.51 4.44 4.27 1a8tB1 PRO 197 HB2 -0.03 -0.03 0.02 -0.04 2.28 2.21 1a8tB1 PRO 197 HB3 -0.04 0.01 0.06 -0.04 2.02 2.01 1a8tB1 PRO 197 HG2 -0.08 -0.01 -0.00 -0.04 2.03 1.89 1a8tB1 PRO 197 HG3 -0.10 0.15 0.02 -0.04 2.03 2.06 1a8tB1 PRO 197 HD2 -0.23 0.22 -0.53 -0.04 3.68 3.10 1a8tB1 PRO 197 HD3 -0.23 0.14 -0.48 -0.04 3.65 3.04 1a8tB1 SER 198 H 0.02 0.10 -0.20 -0.55 8.46 7.83 1a8tB1 SER 198 HA 0.06 0.08 0.41 -0.75 4.49 4.29 1a8tB1 SER 198 HB2 0.16 0.01 0.13 -0.04 3.95 4.21 1a8tB1 SER 198 HB3 0.10 -0.04 0.06 -0.04 3.93 4.01 1a8tB1 ALA 199 H 0.05 0.40 -0.45 -0.55 8.40 7.85 1a8tB1 ALA 199 HA 0.35 0.17 0.50 -0.75 4.34 4.60 1a8tB1 ALA 199 HB3 0.10 0.00 0.04 -0.04 1.41 1.52 1a8tB1 ARG 200 H 0.10 0.44 0.44 -0.55 8.46 8.89 1a8tB1 ARG 200 HA -0.10 0.11 0.82 -0.75 4.34 4.42 1a8tB1 ARG 200 HB2 -0.21 -0.07 0.14 -0.04 1.90 1.72 1a8tB1 ARG 200 HB3 -0.05 0.12 0.10 -0.04 1.80 1.93 1a8tB1 ARG 200 HG2 -0.08 -0.08 -0.10 -0.04 1.67 1.36 1a8tB1 ARG 200 HG3 -0.52 -0.06 -0.11 -0.04 1.67 0.94 1a8tB1 ARG 200 HD2 -0.04 -0.02 0.09 -0.04 3.22 3.21 1a8tB1 ARG 200 HD3 -0.00 0.13 -0.06 -0.04 3.22 3.24 1a8tB1 TYR 201 H 0.10 0.17 0.34 -0.55 8.29 8.36 1a8tB1 TYR 201 HA 0.13 0.36 0.90 -0.75 4.56 5.20 1a8tB1 TYR 201 HB2 0.03 -0.14 0.00 -0.04 3.06 2.90 1a8tB1 TYR 201 HB3 0.12 -0.01 0.11 -0.04 2.98 3.16 1a8tB1 TYR 201 HD2 0.17 -0.07 -0.01 -0.04 7.15 7.20 1a8tB1 TYR 201 HE2 0.12 0.02 0.00 -0.04 6.85 6.95 1a8tB1 VAL 202 H 0.29 0.85 0.41 -0.55 8.24 9.24 1a8tB1 VAL 202 HA 0.14 0.12 0.81 -0.75 4.13 4.44 1a8tB1 VAL 202 HB 0.12 0.02 -0.14 -0.04 2.12 2.08 1a8tB1 VAL 202 HG13 0.07 -0.01 -0.12 -0.04 0.97 0.86 1a8tB1 VAL 202 HG23 0.09 -0.03 -0.43 -0.04 0.95 0.53 1a8tB1 VAL 203 H 0.12 0.32 0.32 -0.55 8.24 8.44 1a8tB1 VAL 203 HA 0.17 0.20 0.83 -0.75 4.13 4.57 1a8tB1 VAL 203 HB 0.34 -0.08 0.04 -0.04 2.12 2.37 1a8tB1 VAL 203 HG13 0.09 0.04 0.01 -0.04 0.97 1.06 1a8tB1 VAL 203 HG23 0.11 0.04 -0.39 -0.04 0.95 0.67 1a8tB1 PRO 204 HA -0.01 0.26 0.56 -0.51 4.44 4.74 1a8tB1 PRO 204 HB2 0.06 0.04 -0.08 -0.04 2.28 2.25 1a8tB1 PRO 204 HB3 0.06 -0.04 -0.38 -0.04 2.02 1.62 1a8tB1 PRO 204 HG2 0.06 0.29 -0.35 -0.04 2.03 1.99 1a8tB1 PRO 204 HG3 0.07 0.04 -0.20 -0.04 2.03 1.90 1a8tB1 PRO 204 HD2 0.10 0.13 -0.04 -0.04 3.68 3.84 1a8tB1 PRO 204 HD3 0.13 0.09 0.08 -0.04 3.65 3.91 1a8tB1 GLY 205 H 0.04 0.32 -0.17 -0.55 8.43 8.06 1a8tB1 GLY 205 HA2 0.02 0.08 0.36 -0.51 4.01 3.95 1a8tB1 GLY 205 HA3 0.08 -0.08 0.21 -0.51 4.01 3.71 1a8tB1 HIS 206 H 0.14 0.09 0.04 -0.55 8.41 8.14 1a8tB1 HIS 206 HA -0.00 0.29 0.84 -0.75 4.63 5.01 1a8tB1 HIS 206 HB2 -0.03 -0.03 0.12 -0.04 3.26 3.28 1a8tB1 HIS 206 HB3 -0.02 0.03 0.11 -0.04 3.20 3.28 1a8tB1 HIS 206 HD2 -0.03 0.15 -0.10 -0.04 6.97 6.95 1a8tB1 HIS 206 HE1 -0.01 -0.09 -0.10 -0.04 7.75 7.51 1a8tB1 GLY 207 H 0.03 0.17 0.07 -0.55 8.43 8.16 1a8tB1 GLY 207 HA2 0.03 -0.03 0.31 -0.51 4.01 3.81 1a8tB1 GLY 207 HA3 0.05 0.05 0.36 -0.51 4.01 3.97 1a8tB1 ASN 208 H 0.00 0.02 0.11 -0.55 8.53 8.12 1a8tB1 ASN 208 HA 0.03 0.03 0.47 -0.75 4.76 4.54 1a8tB1 ASN 208 HB2 -0.07 -0.02 0.11 -0.04 2.88 2.86 1a8tB1 ASN 208 HB3 -0.13 0.06 0.10 -0.04 2.79 2.77 1a8tB1 ASN 208 HD21 -0.01 -0.01 -0.03 -0.04 7.03 6.94 1a8tB1 ASN 208 HD22 -0.03 0.05 -0.01 -0.04 7.74 7.70 1a8tB1 TYR 209 H 0.19 0.04 0.13 -0.55 8.29 8.10 1a8tB1 TYR 209 HA 0.03 0.14 0.59 -0.75 4.56 4.57 1a8tB1 TYR 209 HB2 0.05 0.07 0.34 -0.04 3.06 3.48 1a8tB1 TYR 209 HB3 -0.01 -0.03 0.17 -0.04 2.98 3.07 1a8tB1 TYR 209 HD2 0.03 -0.00 0.05 -0.04 7.15 7.19 1a8tB1 TYR 209 HE2 -0.15 0.02 -0.05 -0.04 6.85 6.63 1a8tB1 GLY 210 H 0.35 0.52 0.35 -0.55 8.43 9.11 1a8tB1 GLY 210 HA2 0.08 0.07 0.35 -0.51 4.01 4.00 1a8tB1 GLY 210 HA3 0.03 0.00 0.52 -0.51 4.01 4.04 1a8tB1 GLY 211 H 0.05 0.06 0.11 -0.55 8.43 8.11 1a8tB1 GLY 211 HA2 0.07 0.28 0.41 -0.51 4.01 4.26 1a8tB1 GLY 211 HA3 0.03 0.00 0.33 -0.51 4.01 3.87 1a8tB1 THR 212 H 0.02 0.26 0.13 -0.55 8.28 8.15 1a8tB1 THR 212 HA 0.04 0.18 0.44 -0.75 4.39 4.30 1a8tB1 THR 212 HB 0.02 0.06 0.09 -0.04 4.32 4.44 1a8tB1 THR 212 HG23 0.02 0.06 0.06 -0.04 1.22 1.33 1a8tB1 GLU 213 H 0.02 0.00 -0.08 -0.55 8.60 7.99 1a8tB1 GLU 213 HA 0.01 0.08 0.34 -0.75 4.29 3.97 1a8tB1 GLU 213 HB2 -0.01 0.08 -0.25 -0.04 2.09 1.87 1a8tB1 GLU 213 HB3 -0.01 0.09 0.05 -0.04 1.99 2.08 1a8tB1 GLU 213 HG2 -0.00 0.13 0.07 -0.04 2.34 2.50 1a8tB1 GLU 213 HG3 0.01 0.00 0.03 -0.04 2.34 2.34 1a8tB1 LEU 214 H 0.04 0.17 -1.12 -0.55 8.37 6.92 1a8tB1 LEU 214 HA 0.10 0.04 0.35 -0.75 4.35 4.09 1a8tB1 LEU 214 HB2 0.06 0.42 0.00 -0.04 1.64 2.09 1a8tB1 LEU 214 HB3 0.07 -0.01 -0.19 -0.04 1.64 1.47 1a8tB1 LEU 214 HG 0.03 -0.14 -0.08 -0.04 1.64 1.41 1a8tB1 LEU 214 HD13 0.08 0.01 -0.29 -0.04 0.93 0.70 1a8tB1 LEU 214 HD23 0.08 0.05 -0.12 -0.04 0.89 0.87 1a8tB1 ILE 215 H 0.04 1.32 0.05 -0.55 8.25 9.11 1a8tB1 ILE 215 HA 0.04 0.11 0.65 -0.75 4.18 4.22 1a8tB1 ILE 215 HB 0.02 0.06 0.02 -0.04 1.89 1.95 1a8tB1 ILE 215 HG12 0.04 -0.01 -0.06 -0.04 1.49 1.43 1a8tB1 ILE 215 HG13 0.04 -0.08 -0.07 -0.04 1.21 1.06 1a8tB1 ILE 215 HG23 0.02 0.01 -0.03 -0.04 0.93 0.89 1a8tB1 ILE 215 HD13 0.03 -0.00 -0.09 -0.04 0.88 0.78 1a8tB1 GLU 216 H 0.04 0.13 -0.24 -0.55 8.60 7.98 1a8tB1 GLU 216 HA -0.01 0.11 0.41 -0.75 4.29 4.05 1a8tB1 GLU 216 HB2 0.01 -0.02 0.10 -0.04 2.09 2.14 1a8tB1 GLU 216 HB3 0.03 -0.00 0.14 -0.04 1.99 2.12 1a8tB1 GLU 216 HG2 0.00 0.01 -0.02 -0.04 2.34 2.29 1a8tB1 GLU 216 HG3 0.00 -0.01 -0.13 -0.04 2.34 2.16 1a8tB1 HIS 217 H 0.11 0.52 0.07 -0.55 8.41 8.57 1a8tB1 HIS 217 HA -0.04 0.03 0.29 -0.75 4.63 4.16 1a8tB1 HIS 217 HB2 -0.02 0.15 0.14 -0.04 3.26 3.50 1a8tB1 HIS 217 HB3 -0.03 0.02 0.03 -0.04 3.20 3.18 1a8tB1 HIS 217 HD2 -0.02 0.14 -0.44 -0.04 6.97 6.61 1a8tB1 HIS 217 HE1 -0.03 0.05 -0.05 -0.04 7.75 7.68 1a8tB1 THR 218 H -0.01 0.35 -0.47 -0.55 8.28 7.60 1a8tB1 THR 218 HA -0.36 0.03 0.28 -0.75 4.39 3.58 1a8tB1 THR 218 HB -0.06 0.09 0.11 -0.04 4.32 4.42 1a8tB1 THR 218 HG23 -0.17 0.03 0.10 -0.04 1.22 1.14 1a8tB1 LYS 219 H -0.11 0.46 -0.32 -0.55 8.42 7.90 1a8tB1 LYS 219 HA -0.24 -0.00 0.44 -0.75 4.32 3.76 1a8tB1 LYS 219 HB2 -0.06 0.21 0.19 -0.04 1.87 2.16 1a8tB1 LYS 219 HB3 -0.07 0.13 0.15 -0.04 1.79 1.96 1a8tB1 LYS 219 HG2 -0.06 -0.06 -0.08 -0.04 1.46 1.22 1a8tB1 LYS 219 HG3 -0.06 -0.05 0.10 -0.04 1.46 1.40 1a8tB1 LYS 219 HD2 -0.02 -0.01 -0.05 -0.04 1.69 1.56 1a8tB1 LYS 219 HD3 -0.03 0.01 -0.01 -0.04 1.68 1.61 1a8tB1 LYS 219 HE2 -0.02 -0.00 -0.02 -0.04 2.99 2.91 1a8tB1 LYS 219 HE3 -0.03 -0.02 -0.04 -0.04 2.99 2.86 1a8tB1 GLN 220 H -0.12 0.66 -0.11 -0.55 8.47 8.35 1a8tB1 GLN 220 HA -0.08 0.07 0.77 -0.75 4.36 4.36 1a8tB1 GLN 220 HB2 -0.04 0.12 -0.06 -0.04 2.15 2.12 1a8tB1 GLN 220 HB3 -0.04 -0.01 0.05 -0.04 2.02 1.97 1a8tB1 GLN 220 HG2 -0.04 -0.01 -0.02 -0.04 2.40 2.30 1a8tB1 GLN 220 HG3 -0.04 -0.00 -0.11 -0.04 2.39 2.20 1a8tB1 GLN 220 HE21 -0.01 -0.01 -0.05 -0.04 6.97 6.87 1a8tB1 GLN 220 HE22 -0.02 0.00 -0.04 -0.04 7.69 7.59 1a8tB1 ILE 221 H -0.24 0.25 -0.36 -0.55 8.25 7.35 1a8tB1 ILE 221 HA -0.15 0.13 0.53 -0.75 4.18 3.94 1a8tB1 ILE 221 HB -0.35 0.11 0.06 -0.04 1.89 1.66 1a8tB1 ILE 221 HG12 -0.42 -0.03 -0.10 -0.04 1.49 0.90 1a8tB1 ILE 221 HG13 -0.52 0.81 -0.05 -0.04 1.21 1.41 1a8tB1 ILE 221 HG23 -0.21 0.00 -0.46 -0.04 0.93 0.23 1a8tB1 ILE 221 HD13 -0.73 -0.03 -0.25 -0.04 0.88 -0.18 1a8tB1 VAL 222 H -0.33 0.34 -0.12 -0.55 8.24 7.58 1a8tB1 VAL 222 HA -0.26 -0.00 0.33 -0.75 4.13 3.45 1a8tB1 VAL 222 HB -0.91 0.17 0.15 -0.04 2.12 1.49 1a8tB1 VAL 222 HG13 -0.36 -0.06 0.02 -0.04 0.97 0.53 1a8tB1 VAL 222 HG23 -0.67 -0.03 0.01 -0.04 0.95 0.22 1a8tB1 ASN 223 H -0.16 0.36 -0.19 -0.55 8.53 8.00 1a8tB1 ASN 223 HA -0.06 0.03 0.48 -0.75 4.76 4.47 1a8tB1 ASN 223 HB2 -0.08 0.19 0.36 -0.04 2.88 3.32 1a8tB1 ASN 223 HB3 -0.05 -0.03 0.06 -0.04 2.79 2.73 1a8tB1 ASN 223 HD21 -0.03 -0.04 0.02 -0.04 7.03 6.95 1a8tB1 ASN 223 HD22 -0.05 0.00 0.00 -0.04 7.74 7.66 1a8tB1 GLN 224 H -0.07 0.17 -0.60 -0.55 8.47 7.43 1a8tB1 GLN 224 HA -0.02 -0.01 0.23 -0.75 4.36 3.80 1a8tB1 GLN 224 HB2 -0.04 0.30 0.11 -0.04 2.15 2.47 1a8tB1 GLN 224 HB3 -0.02 0.27 0.06 -0.04 2.02 2.28 1a8tB1 GLN 224 HG2 0.01 -0.03 -0.11 -0.04 2.40 2.23 1a8tB1 GLN 224 HG3 -0.01 -0.07 -0.02 -0.04 2.39 2.24 1a8tB1 GLN 224 HE21 -0.01 -0.05 0.03 -0.04 6.97 6.90 1a8tB1 GLN 224 HE22 -0.02 -0.01 0.05 -0.04 7.69 7.67 1a8tB1 TYR 225 H 0.06 0.37 -0.16 -0.55 8.29 8.01 1a8tB1 TYR 225 HA -0.03 0.00 0.30 -0.75 4.56 4.08 1a8tB1 TYR 225 HB2 -0.07 -0.01 0.10 -0.04 3.06 3.03 1a8tB1 TYR 225 HB3 -0.07 0.11 0.09 -0.04 2.98 3.07 1a8tB1 TYR 225 HD2 0.02 0.01 -0.04 -0.04 7.15 7.10 1a8tB1 TYR 225 HE2 0.06 -0.01 -0.05 -0.04 6.85 6.80 1a8tB1 ILE 226 H 0.02 0.49 -0.24 -0.55 8.25 7.97 1a8tB1 ILE 226 HA -0.18 -0.02 0.35 -0.75 4.18 3.58 1a8tB1 ILE 226 HB -0.02 0.29 0.21 -0.04 1.89 2.33 1a8tB1 ILE 226 HG12 0.03 -0.07 -0.03 -0.04 1.49 1.38 1a8tB1 ILE 226 HG13 0.06 -0.11 -0.01 -0.04 1.21 1.12 1a8tB1 ILE 226 HG23 -0.02 -0.02 -0.15 -0.04 0.93 0.69 1a8tB1 ILE 226 HD13 0.04 0.12 -0.01 -0.04 0.88 0.98 1a8tB1 GLU 227 H -0.05 0.57 0.01 -0.55 8.60 8.58 1a8tB1 GLU 227 HA -0.05 0.05 0.47 -0.75 4.29 4.01 1a8tB1 GLU 227 HB2 -0.03 0.03 -0.08 -0.04 2.09 1.96 1a8tB1 GLU 227 HB3 -0.03 -0.05 0.10 -0.04 1.99 1.97 1a8tB1 GLU 227 HG2 -0.03 -0.05 0.01 -0.04 2.34 2.22 1a8tB1 GLU 227 HG3 -0.03 0.22 -0.00 -0.04 2.34 2.49 1a8tB1 SER 228 H -0.08 0.43 -0.43 -0.55 8.46 7.83 1a8tB1 SER 228 HA -0.05 -0.03 0.37 -0.75 4.49 4.02 1a8tB1 SER 228 HB2 -0.01 0.01 -0.03 -0.04 3.95 3.87 1a8tB1 SER 228 HB3 -0.08 0.13 0.15 -0.04 3.93 4.08 1a8tB1 THR 229 H -0.19 0.31 -0.77 -0.55 8.28 7.09 1a8tB1 THR 229 HA -0.12 0.22 1.05 -0.75 4.39 4.79 1a8tB1 THR 229 HB -0.28 -0.04 0.15 -0.04 4.32 4.10 1a8tB1 THR 229 HG23 -0.07 -0.03 0.04 -0.04 1.22 1.12 1a8tB1 SER 230 H -0.07 0.34 -0.35 -0.55 8.46 7.84 1a8tB1 SER 230 HA -0.04 0.16 0.72 -0.75 4.49 4.57 1a8tB1 SER 230 HB2 -0.04 0.20 0.17 -0.04 3.95 4.23 1a8tB1 SER 230 HB3 -0.03 -0.08 0.09 -0.04 3.93 3.87