============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. TYR 11 0.840 -5.601 -2.767 -17.241 -99.200 -91.000 PHE 16 1.000 -5.163 -5.944 -30.124 -99.200 -91.000 TYR 17 0.840 -0.953 -11.796 -27.189 -99.200 -91.000 HIS 40 0.900 -9.816 6.459 -19.533 -99.200 -91.000 PHE 42 1.000 -4.434 2.054 -20.430 -99.200 -91.000 PHE 43 1.000 -7.257 -3.395 -25.839 -99.200 -91.000 PHE 45 1.000 -2.232 -5.790 -26.096 -99.200 -91.000 PHE 48 1.000 8.584 4.725 -24.310 -99.200 -91.000 TRP 65 1.040 8.439 -0.966 -26.126 -99.200 -91.000 TRP6 65 1.020 7.550 -3.094 -25.600 -99.200 -91.000 TYR 70 0.840 5.214 -4.284 -14.992 -99.200 -91.000 PHE 85 1.000 -8.435 -8.162 -16.291 -99.200 -91.000 TYR 87 0.840 -8.876 -15.670 -17.873 -99.200 -91.000 PHE 98 1.000 1.729 -9.014 -13.002 -99.200 -91.000 PHE 102 1.000 -0.166 -4.557 -9.446 -99.200 -91.000 HIS 107 0.900 -7.963 -4.631 -0.317 -99.200 -91.000 PHE 115 1.000 -15.421 -13.227 -24.965 -99.200 -91.000 HIS 118 0.900 -11.907 -25.495 -28.681 -99.200 -91.000 PHE 143 1.000 -18.209 -9.155 -25.877 -99.200 -91.000 TYR 149 0.840 -21.327 -4.753 -13.884 -99.200 -91.000 PHE 151 1.000 -18.440 -1.645 -16.194 -99.200 -91.000 TYR 162 0.840 -17.073 -21.240 -15.637 -99.200 -91.000 TYR 165 0.840 -8.181 -25.706 -13.851 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s2iA1 MET 1 HA -0.01 -0.00 0.10 -0.75 4.52 3.86 1s2iA1 LYS 2 H -0.01 0.21 0.04 -0.55 8.42 8.11 1s2iA1 LYS 2 HA -0.01 0.01 0.60 -0.75 4.32 4.17 1s2iA1 ALA 3 H 0.00 0.09 0.16 -0.55 8.40 8.11 1s2iA1 ALA 3 HA 0.01 0.00 0.32 -0.75 4.34 3.92 1s2iA1 ALA 3 HB3 0.01 0.08 0.06 -0.04 1.41 1.53 1s2iA1 VAL 4 H 0.01 0.09 0.20 -0.55 8.24 7.99 1s2iA1 VAL 4 HA 0.01 0.11 0.59 -0.75 4.13 4.08 1s2iA1 VAL 4 HB 0.01 -0.03 0.12 -0.04 2.12 2.18 1s2iA1 VAL 4 HG13 0.00 -0.01 -0.04 -0.04 0.97 0.89 1s2iA1 VAL 4 HG23 0.00 0.00 0.04 -0.04 0.95 0.96 1s2iA1 VAL 5 H 0.01 0.08 0.06 -0.55 8.24 7.84 1s2iA1 VAL 5 HA 0.01 0.20 0.59 -0.75 4.13 4.18 1s2iA1 VAL 5 HB 0.02 0.11 0.07 -0.04 2.12 2.27 1s2iA1 VAL 5 HG13 0.01 -0.03 -0.20 -0.04 0.97 0.71 1s2iA1 VAL 5 HG23 0.01 -0.01 -0.16 -0.04 0.95 0.75 1s2iA1 PRO 6 HA 0.04 -0.04 0.40 -0.51 4.44 4.33 1s2iA1 PRO 6 HB2 0.04 -0.01 -0.39 -0.04 2.28 1.88 1s2iA1 PRO 6 HB3 0.05 0.01 -0.56 -0.04 2.02 1.48 1s2iA1 PRO 6 HG2 0.03 0.06 0.02 -0.04 2.03 2.11 1s2iA1 PRO 6 HG3 0.03 0.17 0.06 -0.04 2.03 2.25 1s2iA1 PRO 6 HD2 0.02 0.08 0.15 -0.04 3.68 3.89 1s2iA1 PRO 6 HD3 0.02 0.09 0.18 -0.04 3.65 3.90 1s2iA1 THR 7 H 0.05 0.02 0.24 -0.55 8.28 8.04 1s2iA1 THR 7 HA 0.04 0.22 0.91 -0.75 4.39 4.80 1s2iA1 THR 7 HB 0.04 0.01 0.08 -0.04 4.32 4.40 1s2iA1 THR 7 HG23 0.02 0.05 -0.08 -0.04 1.22 1.18 1s2iA1 GLY 8 H 0.09 0.13 0.17 -0.55 8.43 8.27 1s2iA1 GLY 8 HA2 0.11 0.11 0.37 -0.51 4.01 4.09 1s2iA1 GLY 8 HA3 0.13 -0.01 0.30 -0.51 4.01 3.92 1s2iA1 LYS 9 H 0.06 0.16 0.26 -0.55 8.42 8.35 1s2iA1 LYS 9 HA 0.08 0.18 0.96 -0.75 4.32 4.79 1s2iA1 LYS 9 HB2 0.06 -0.02 0.29 -0.04 1.87 2.16 1s2iA1 LYS 9 HB3 0.10 0.01 -0.01 -0.04 1.79 1.85 1s2iA1 LYS 9 HG2 0.09 -0.07 -0.06 -0.04 1.46 1.38 1s2iA1 LYS 9 HG3 0.05 0.30 -0.15 -0.04 1.46 1.62 1s2iA1 LYS 9 HD2 0.00 -0.04 -0.07 -0.04 1.69 1.54 1s2iA1 LYS 9 HD3 -0.00 -0.07 -0.04 -0.04 1.68 1.53 1s2iA1 LYS 9 HE2 0.02 -0.03 0.04 -0.04 2.99 2.98 1s2iA1 LYS 9 HE3 0.03 0.13 0.08 -0.04 2.99 3.18 1s2iA1 ILE 10 H -0.05 0.66 0.26 -0.55 8.25 8.57 1s2iA1 ILE 10 HA -0.04 0.26 0.92 -0.75 4.18 4.57 1s2iA1 ILE 10 HB -0.20 0.04 0.18 -0.04 1.89 1.87 1s2iA1 ILE 10 HG12 -0.44 -0.06 -0.23 -0.04 1.49 0.72 1s2iA1 ILE 10 HG13 -0.73 0.02 -0.10 -0.04 1.21 0.36 1s2iA1 ILE 10 HG23 -0.17 -0.04 -0.36 -0.04 0.93 0.33 1s2iA1 ILE 10 HD13 -0.74 0.01 -0.19 -0.04 0.88 -0.09 1s2iA1 TYR 11 H 0.11 0.60 0.42 -0.55 8.29 8.86 1s2iA1 TYR 11 HA 0.11 0.13 0.82 -0.75 4.56 4.87 1s2iA1 TYR 11 HB2 0.03 0.17 0.01 -0.04 3.06 3.23 1s2iA1 TYR 11 HB3 -0.02 -0.04 0.24 -0.04 2.98 3.11 1s2iA1 TYR 11 HD2 -0.01 -0.02 -0.18 -0.04 7.15 6.90 1s2iA1 TYR 11 HE2 0.20 -0.07 -0.05 -0.04 6.85 6.89 1s2iA1 LEU 12 H -0.27 0.81 0.28 -0.55 8.37 8.65 1s2iA1 LEU 12 HA -0.24 0.26 0.98 -0.75 4.35 4.59 1s2iA1 LEU 12 HB2 -0.13 -0.02 -0.03 -0.04 1.64 1.41 1s2iA1 LEU 12 HB3 -0.04 0.03 0.17 -0.04 1.64 1.76 1s2iA1 LEU 12 HG -0.01 -0.08 -0.16 -0.04 1.64 1.35 1s2iA1 LEU 12 HD13 -0.03 0.06 -0.05 -0.04 0.93 0.86 1s2iA1 LEU 12 HD23 -0.24 -0.01 -0.10 -0.04 0.89 0.50 1s2iA1 GLY 13 H -0.59 0.49 0.27 -0.55 8.43 8.05 1s2iA1 GLY 13 HA2 -0.14 0.12 0.93 -0.51 4.01 4.41 1s2iA1 GLY 13 HA3 -0.01 -0.01 0.28 -0.51 4.01 3.76 1s2iA1 SER 14 H 0.22 0.28 0.23 -0.55 8.46 8.64 1s2iA1 SER 14 HA 0.28 0.08 0.51 -0.75 4.49 4.61 1s2iA1 SER 14 HB2 0.17 0.08 0.22 -0.04 3.95 4.38 1s2iA1 SER 14 HB3 0.21 -0.01 -0.06 -0.04 3.93 4.04 1s2iA1 PRO 15 HA -0.06 0.07 0.55 -0.51 4.44 4.49 1s2iA1 PRO 15 HB2 -0.03 -0.09 0.09 -0.04 2.28 2.21 1s2iA1 PRO 15 HB3 0.25 0.01 0.18 -0.04 2.02 2.42 1s2iA1 PRO 15 HG2 0.05 0.03 0.21 -0.04 2.03 2.28 1s2iA1 PRO 15 HG3 0.12 -0.05 0.20 -0.04 2.03 2.27 1s2iA1 PRO 15 HD2 0.05 0.10 0.30 -0.04 3.68 4.08 1s2iA1 PRO 15 HD3 0.15 0.32 0.39 -0.04 3.65 4.46 1s2iA1 PHE 16 H -1.76 0.12 0.11 -0.55 8.34 6.26 1s2iA1 PHE 16 HA -0.44 0.21 0.69 -0.75 4.62 4.34 1s2iA1 PHE 16 HB2 -1.87 0.04 -0.12 -0.04 3.15 1.16 1s2iA1 PHE 16 HB3 -1.47 0.01 0.13 -0.04 3.06 1.69 1s2iA1 PHE 16 HD2 -0.21 0.04 -0.00 -0.04 7.28 7.07 1s2iA1 PHE 16 HE2 0.01 0.03 -0.01 -0.04 7.38 7.37 1s2iA1 PHE 16 HZ 0.05 0.04 -0.03 -0.04 7.32 7.34 1s2iA1 TYR 17 H -0.48 -0.02 -0.07 -0.55 8.29 7.17 1s2iA1 TYR 17 HA -0.11 0.26 0.77 -0.75 4.56 4.72 1s2iA1 TYR 17 HB2 -0.04 -0.06 0.10 -0.04 3.06 3.01 1s2iA1 TYR 17 HB3 -0.04 0.08 0.04 -0.04 2.98 3.02 1s2iA1 TYR 17 HD2 -0.00 0.10 -0.05 -0.04 7.15 7.16 1s2iA1 TYR 17 HE2 0.11 0.05 0.02 -0.04 6.85 6.98 1s2iA1 SER 18 H -0.05 -0.04 0.08 -0.55 8.46 7.91 1s2iA1 SER 18 HA -0.05 0.34 0.88 -0.75 4.49 4.90 1s2iA1 SER 18 HB2 -0.04 -0.01 0.18 -0.04 3.95 4.03 1s2iA1 SER 18 HB3 -0.01 0.12 0.08 -0.04 3.93 4.08 1s2iA1 ASP 19 H -0.08 0.22 0.16 -0.55 8.40 8.15 1s2iA1 ASP 19 HA -0.16 0.19 0.43 -0.75 4.63 4.33 1s2iA1 ASP 19 HB2 -0.06 -0.05 0.12 -0.04 2.71 2.67 1s2iA1 ASP 19 HB3 -0.07 0.07 -0.04 -0.04 2.70 2.62 1s2iA1 ALA 20 H -0.08 0.06 -0.13 -0.55 8.40 7.70 1s2iA1 ALA 20 HA -0.08 0.17 0.44 -0.75 4.34 4.12 1s2iA1 ALA 20 HB3 -0.06 0.02 0.06 -0.04 1.41 1.38 1s2iA1 GLN 21 H -0.12 -0.01 -0.24 -0.55 8.47 7.55 1s2iA1 GLN 21 HA -0.16 0.06 0.34 -0.75 4.36 3.84 1s2iA1 GLN 21 HB2 -0.17 -0.00 0.00 -0.04 2.15 1.94 1s2iA1 GLN 21 HB3 -0.12 0.35 -0.04 -0.04 2.02 2.17 1s2iA1 GLN 21 HG2 -0.07 0.08 0.04 -0.04 2.40 2.41 1s2iA1 GLN 21 HG3 -0.07 -0.10 0.06 -0.04 2.39 2.24 1s2iA1 GLN 21 HE21 0.10 0.05 0.07 -0.04 6.97 7.15 1s2iA1 GLN 21 HE22 0.01 0.01 0.07 -0.04 7.69 7.73 1s2iA1 ARG 22 H -0.24 0.29 -0.52 -0.55 8.46 7.43 1s2iA1 ARG 22 HA -0.35 0.09 0.45 -0.75 4.34 3.77 1s2iA1 ARG 22 HB2 -0.30 0.01 0.07 -0.04 1.90 1.65 1s2iA1 ARG 22 HB3 -0.38 0.01 0.01 -0.04 1.80 1.40 1s2iA1 ARG 22 HG2 -1.96 0.01 -0.08 -0.04 1.67 -0.41 1s2iA1 ARG 22 HG3 -0.67 0.07 -0.27 -0.04 1.67 0.76 1s2iA1 ARG 22 HD2 -0.31 -0.09 -0.15 -0.04 3.22 2.62 1s2iA1 ARG 22 HD3 -0.46 0.01 -0.06 -0.04 3.22 2.67 1s2iA1 GLU 23 H -0.13 0.29 -0.43 -0.55 8.60 7.78 1s2iA1 GLU 23 HA -0.05 0.08 0.55 -0.75 4.29 4.12 1s2iA1 GLU 23 HB2 -0.08 0.08 0.27 -0.04 2.09 2.31 1s2iA1 GLU 23 HB3 -0.03 -0.04 0.01 -0.04 1.99 1.88 1s2iA1 GLU 23 HG2 -0.05 -0.02 0.01 -0.04 2.34 2.24 1s2iA1 GLU 23 HG3 -0.08 0.30 0.06 -0.04 2.34 2.58 1s2iA1 ARG 24 H -0.15 0.55 0.06 -0.55 8.46 8.38 1s2iA1 ARG 24 HA 0.01 0.03 0.39 -0.75 4.34 4.02 1s2iA1 ARG 24 HB2 -0.28 0.07 0.14 -0.04 1.90 1.79 1s2iA1 ARG 24 HB3 -0.57 0.00 0.02 -0.04 1.80 1.21 1s2iA1 ARG 24 HG2 -0.83 0.01 0.00 -0.04 1.67 0.81 1s2iA1 ARG 24 HG3 -0.34 0.14 0.05 -0.04 1.67 1.48 1s2iA1 ARG 24 HD2 -0.44 -0.02 -0.06 -0.04 3.22 2.65 1s2iA1 ARG 24 HD3 -1.60 0.03 -0.08 -0.04 3.22 1.54 1s2iA1 ALA 25 H -0.05 0.47 -0.19 -0.55 8.40 8.08 1s2iA1 ALA 25 HA -0.10 -0.02 0.28 -0.75 4.34 3.75 1s2iA1 ALA 25 HB3 -0.08 0.04 0.03 -0.04 1.41 1.36 1s2iA1 ALA 26 H -0.03 0.30 -0.48 -0.55 8.40 7.64 1s2iA1 ALA 26 HA -0.08 0.00 0.36 -0.75 4.34 3.87 1s2iA1 ALA 26 HB3 -0.02 0.05 0.14 -0.04 1.41 1.53 1s2iA1 LYS 27 H 0.03 0.57 -0.10 -0.55 8.42 8.36 1s2iA1 LYS 27 HA -0.06 0.02 0.44 -0.75 4.32 3.96 1s2iA1 ALA 28 H 0.12 0.70 0.00 -0.55 8.40 8.68 1s2iA1 ALA 28 HA -0.14 -0.03 0.32 -0.75 4.34 3.73 1s2iA1 ALA 28 HB3 0.14 0.01 0.03 -0.04 1.41 1.55 1s2iA1 LYS 29 H -0.14 0.56 -0.19 -0.55 8.42 8.11 1s2iA1 LYS 29 HA -0.14 -0.02 0.28 -0.75 4.32 3.69 1s2iA1 LYS 29 HB2 -0.13 0.14 0.07 -0.04 1.87 1.91 1s2iA1 LYS 29 HB3 -0.14 -0.03 0.00 -0.04 1.79 1.58 1s2iA1 LYS 29 HG2 -0.33 -0.08 -0.02 -0.04 1.46 0.99 1s2iA1 LYS 29 HG3 -0.31 0.30 0.11 -0.04 1.46 1.52 1s2iA1 LYS 29 HD2 -0.47 -0.08 -0.20 -0.04 1.69 0.90 1s2iA1 LYS 29 HD3 -0.17 0.02 -0.03 -0.04 1.68 1.45 1s2iA1 LYS 29 HE2 -0.28 -0.05 -0.05 -0.04 2.99 2.57 1s2iA1 LYS 29 HE3 -0.14 -0.03 -0.06 -0.04 2.99 2.73 1s2iA1 GLU 30 H -0.09 0.35 -0.34 -0.55 8.60 7.97 1s2iA1 GLU 30 HA -0.06 0.05 0.45 -0.75 4.29 3.97 1s2iA1 GLU 30 HB2 -0.08 0.13 0.20 -0.04 2.09 2.30 1s2iA1 GLU 30 HB3 -0.06 -0.05 -0.04 -0.04 1.99 1.80 1s2iA1 GLU 30 HG2 -0.04 -0.02 0.02 -0.04 2.34 2.25 1s2iA1 GLU 30 HG3 -0.05 0.03 0.02 -0.04 2.34 2.30 1s2iA1 LEU 31 H -0.14 0.61 0.02 -0.55 8.37 8.31 1s2iA1 LEU 31 HA -0.08 0.01 0.39 -0.75 4.35 3.91 1s2iA1 LEU 31 HB2 -0.20 0.07 0.11 -0.04 1.64 1.57 1s2iA1 LEU 31 HB3 -0.12 -0.08 -0.17 -0.04 1.64 1.23 1s2iA1 LEU 31 HG -0.31 0.07 -0.06 -0.04 1.64 1.30 1s2iA1 LEU 31 HD13 -0.91 -0.00 -0.24 -0.04 0.93 -0.26 1s2iA1 LEU 31 HD23 -0.14 -0.01 -0.03 -0.04 0.89 0.66 1s2iA1 LEU 32 H -0.06 0.75 -0.06 -0.55 8.37 8.45 1s2iA1 LEU 32 HA 0.05 0.13 0.36 -0.75 4.35 4.14 1s2iA1 LEU 32 HB2 -0.08 0.09 -0.02 -0.04 1.64 1.59 1s2iA1 LEU 32 HB3 -0.09 -0.04 -0.02 -0.04 1.64 1.44 1s2iA1 LEU 32 HG -0.02 0.05 -0.03 -0.04 1.64 1.60 1s2iA1 LEU 32 HD13 -0.11 -0.04 -0.16 -0.04 0.93 0.58 1s2iA1 LEU 32 HD23 0.02 0.02 -0.05 -0.04 0.89 0.83 1s2iA1 ALA 33 H -0.05 0.28 -0.58 -0.55 8.40 7.50 1s2iA1 ALA 33 HA -0.03 -0.00 0.36 -0.75 4.34 3.92 1s2iA1 ALA 33 HB3 -0.04 0.06 0.15 -0.04 1.41 1.54 1s2iA1 LYS 34 H -0.01 0.42 -0.47 -0.55 8.42 7.80 1s2iA1 LYS 34 HA 0.00 0.11 0.81 -0.75 4.32 4.49 1s2iA1 LYS 34 HB2 -0.00 0.07 0.11 -0.04 1.87 2.00 1s2iA1 LYS 34 HB3 0.00 -0.10 0.16 -0.04 1.79 1.81 1s2iA1 LYS 34 HG2 -0.01 -0.03 -0.08 -0.04 1.46 1.30 1s2iA1 LYS 34 HG3 -0.02 0.25 0.03 -0.04 1.46 1.68 1s2iA1 LYS 34 HD2 -0.01 -0.04 0.01 -0.04 1.69 1.61 1s2iA1 LYS 34 HD3 -0.02 -0.07 -0.03 -0.04 1.68 1.51 1s2iA1 LYS 34 HE2 -0.03 0.09 0.03 -0.04 2.99 3.04 1s2iA1 LYS 34 HE3 -0.01 -0.02 0.00 -0.04 2.99 2.92 1s2iA1 ASN 35 H 0.04 0.36 -0.18 -0.55 8.53 8.21 1s2iA1 ASN 35 HA 0.07 0.35 0.76 -0.75 4.76 5.18 1s2iA1 ASN 35 HB2 0.16 0.09 0.22 -0.04 2.88 3.30 1s2iA1 ASN 35 HB3 0.15 -0.05 0.19 -0.04 2.79 3.04 1s2iA1 ASN 35 HD21 0.14 0.70 -0.22 -0.04 7.03 7.60 1s2iA1 ASN 35 HD22 0.28 0.28 -0.29 -0.04 7.74 7.96 1s2iA1 PRO 36 HA 0.04 0.18 0.52 -0.51 4.44 4.67 1s2iA1 PRO 36 HB2 0.02 -0.02 0.07 -0.04 2.28 2.31 1s2iA1 PRO 36 HB3 0.02 0.04 0.11 -0.04 2.02 2.15 1s2iA1 PRO 36 HG2 0.03 -0.05 0.04 -0.04 2.03 2.01 1s2iA1 PRO 36 HG3 0.02 0.00 0.10 -0.04 2.03 2.11 1s2iA1 PRO 36 HD2 0.05 0.14 0.32 -0.04 3.68 4.15 1s2iA1 PRO 36 HD3 0.03 0.35 0.35 -0.04 3.65 4.35 1s2iA1 SER 37 H 0.10 0.17 -0.27 -0.55 8.46 7.92 1s2iA1 SER 37 HA 0.06 0.16 0.64 -0.75 4.49 4.60 1s2iA1 SER 37 HB2 0.09 -0.20 0.21 -0.04 3.95 4.00 1s2iA1 SER 37 HB3 0.05 0.10 0.11 -0.04 3.93 4.16 1s2iA1 ILE 38 H 0.09 0.36 -0.39 -0.55 8.25 7.75 1s2iA1 ILE 38 HA 0.06 0.07 0.81 -0.75 4.18 4.35 1s2iA1 ILE 38 HB 0.02 0.27 0.05 -0.04 1.89 2.19 1s2iA1 ILE 38 HG12 -0.15 -0.08 -0.14 -0.04 1.49 1.08 1s2iA1 ILE 38 HG13 0.21 -0.15 -0.14 -0.04 1.21 1.10 1s2iA1 ILE 38 HG23 -0.07 -0.01 -0.28 -0.04 0.93 0.54 1s2iA1 ILE 38 HD13 -0.09 0.08 0.01 -0.04 0.88 0.85 1s2iA1 ALA 39 H 0.05 0.75 0.13 -0.55 8.40 8.79 1s2iA1 ALA 39 HA 0.05 0.14 0.67 -0.75 4.34 4.44 1s2iA1 ALA 39 HB3 0.05 0.04 -0.25 -0.04 1.41 1.21 1s2iA1 HIS 40 H 0.07 0.29 0.18 -0.55 8.41 8.40 1s2iA1 HIS 40 HA 0.00 0.08 0.46 -0.75 4.63 4.41 1s2iA1 HIS 40 HB2 0.01 0.19 -0.10 -0.04 3.26 3.32 1s2iA1 HIS 40 HB3 0.01 -0.03 -0.12 -0.04 3.20 3.02 1s2iA1 HIS 40 HD2 0.03 0.00 0.06 -0.04 6.97 7.02 1s2iA1 HIS 40 HE1 0.17 -0.06 -0.20 -0.04 7.75 7.61 1s2iA1 VAL 41 H -0.58 0.26 0.16 -0.55 8.24 7.52 1s2iA1 VAL 41 HA -0.20 0.21 1.03 -0.75 4.13 4.42 1s2iA1 VAL 41 HB -0.20 -0.01 0.03 -0.04 2.12 1.90 1s2iA1 VAL 41 HG13 -0.17 -0.03 -0.19 -0.04 0.97 0.55 1s2iA1 VAL 41 HG23 -0.15 -0.00 -0.23 -0.04 0.95 0.53 1s2iA1 PHE 42 H -0.03 0.73 0.34 -0.55 8.34 8.84 1s2iA1 PHE 42 HA -0.13 0.17 1.02 -0.75 4.62 4.92 1s2iA1 PHE 42 HB2 0.16 0.05 -0.04 -0.04 3.15 3.27 1s2iA1 PHE 42 HB3 0.03 0.03 0.19 -0.04 3.06 3.26 1s2iA1 PHE 42 HD2 0.02 -0.01 -0.06 -0.04 7.28 7.18 1s2iA1 PHE 42 HE2 -0.01 -0.04 -0.07 -0.04 7.38 7.22 1s2iA1 PHE 42 HZ -0.09 -0.02 -0.16 -0.04 7.32 7.01 1s2iA1 PHE 43 H -0.62 0.25 0.11 -0.55 8.34 7.53 1s2iA1 PHE 43 HA -0.57 0.38 1.04 -0.75 4.62 4.71 1s2iA1 PHE 43 HB2 -0.30 0.04 -0.07 -0.04 3.15 2.77 1s2iA1 PHE 43 HB3 -0.35 -0.03 0.12 -0.04 3.06 2.76 1s2iA1 PHE 43 HD2 -0.27 0.20 0.03 -0.04 7.28 7.20 1s2iA1 PHE 43 HE2 -0.44 -0.01 -0.09 -0.04 7.38 6.80 1s2iA1 PHE 43 HZ -0.03 0.01 -0.08 -0.04 7.32 7.18 1s2iA1 PRO 44 HA -0.59 0.09 0.35 -0.51 4.44 3.79 1s2iA1 PRO 44 HB2 -1.29 -0.04 0.10 -0.04 2.28 1.02 1s2iA1 PRO 44 HB3 -0.54 0.01 0.06 -0.04 2.02 1.51 1s2iA1 PRO 44 HG2 -0.45 -0.04 0.08 -0.04 2.03 1.58 1s2iA1 PRO 44 HG3 -0.25 0.06 0.05 -0.04 2.03 1.84 1s2iA1 PRO 44 HD2 -1.01 0.11 0.30 -0.04 3.68 3.04 1s2iA1 PRO 44 HD3 -0.74 0.32 0.22 -0.04 3.65 3.41 1s2iA1 PHE 45 H -1.46 0.09 -0.19 -0.55 8.34 6.24 1s2iA1 PHE 45 HA -0.33 0.13 0.52 -0.75 4.62 4.19 1s2iA1 PHE 45 HB2 -1.20 0.02 0.00 -0.04 3.15 1.92 1s2iA1 PHE 45 HB3 -0.59 0.03 0.13 -0.04 3.06 2.59 1s2iA1 PHE 45 HD2 -0.76 0.05 0.00 -0.04 7.28 6.54 1s2iA1 PHE 45 HE2 -0.06 0.16 0.04 -0.04 7.38 7.48 1s2iA1 PHE 45 HZ -0.01 -0.11 0.03 -0.04 7.32 7.18 1s2iA1 ASP 46 H -0.35 0.47 -0.35 -0.55 8.40 7.63 1s2iA1 ASP 46 HA -0.01 0.06 0.41 -0.75 4.63 4.34 1s2iA1 ASP 46 HB2 -0.16 0.13 0.14 -0.04 2.71 2.78 1s2iA1 ASP 46 HB3 -0.03 -0.00 0.12 -0.04 2.70 2.74 1s2iA1 GLY 48 HA2 0.06 -0.05 0.24 -0.51 4.01 3.76 1s2iA1 GLY 48 HA3 0.15 -0.06 0.24 -0.51 4.01 3.83 1s2iA1 PHE 49 H 0.23 0.04 0.11 -0.55 8.34 8.17 1s2iA1 PHE 49 HA 0.04 0.20 0.78 -0.75 4.62 4.89 1s2iA1 PHE 49 HB2 -0.09 0.06 -0.04 -0.04 3.15 3.04 1s2iA1 PHE 49 HB3 -0.22 -0.06 0.03 -0.04 3.06 2.77 1s2iA1 PHE 49 HD2 0.06 0.00 -0.15 -0.04 7.28 7.15 1s2iA1 PHE 49 HE2 0.08 -0.09 -0.16 -0.04 7.38 7.16 1s2iA1 PHE 49 HZ 0.04 -0.05 -0.07 -0.04 7.32 7.21 1s2iA1 THR 50 H -1.00 0.22 0.11 -0.55 8.28 7.07 1s2iA1 THR 50 HA -0.01 0.18 0.99 -0.75 4.39 4.79 1s2iA1 THR 50 HB -0.23 -0.01 0.08 -0.04 4.32 4.11 1s2iA1 THR 50 HG23 -0.07 -0.01 -0.24 -0.04 1.22 0.86 1s2iA1 ASP 51 H 0.12 0.20 0.07 -0.55 8.40 8.24 1s2iA1 ASP 51 HA 0.09 0.18 0.63 -0.75 4.63 4.77 1s2iA1 ASP 51 HB2 0.49 -0.02 0.05 -0.04 2.71 3.19 1s2iA1 ASP 51 HB3 0.17 0.04 0.23 -0.04 2.70 3.10 1s2iA1 PRO 52 HA -0.03 0.13 0.37 -0.51 4.44 4.41 1s2iA1 PRO 52 HB2 -0.00 0.03 0.03 -0.04 2.28 2.30 1s2iA1 PRO 52 HB3 -0.03 0.07 0.10 -0.04 2.02 2.12 1s2iA1 PRO 52 HG2 0.03 -0.04 0.03 -0.04 2.03 2.02 1s2iA1 PRO 52 HG3 0.01 0.07 0.08 -0.04 2.03 2.15 1s2iA1 PRO 52 HD2 0.05 -0.02 0.32 -0.04 3.68 3.98 1s2iA1 PRO 52 HD3 -0.12 0.38 0.27 -0.04 3.65 4.14 1s2iA1 ASP 53 H 0.05 -0.05 -0.55 -0.55 8.40 7.29 1s2iA1 ASP 53 HA 0.02 0.25 0.72 -0.75 4.63 4.86 1s2iA1 ASP 53 HB2 0.06 -0.09 -0.01 -0.04 2.71 2.63 1s2iA1 ASP 53 HB3 0.04 -0.00 0.08 -0.04 2.70 2.77 1s2iA1 GLU 54 H 0.03 0.49 -0.19 -0.55 8.60 8.39 1s2iA1 GLU 54 HA 0.01 0.02 0.64 -0.75 4.29 4.20 1s2iA1 GLU 54 HB2 0.06 -0.18 0.15 -0.04 2.09 2.07 1s2iA1 GLU 54 HB3 -0.02 0.13 0.20 -0.04 1.99 2.26 1s2iA1 GLU 54 HG2 -0.07 0.16 -0.17 -0.04 2.34 2.21 1s2iA1 GLU 54 HG3 -0.02 -0.05 0.04 -0.04 2.34 2.26 1s2iA1 LYS 55 H -0.01 0.12 0.09 -0.55 8.42 8.07 1s2iA1 LYS 55 HA -0.01 0.15 0.21 -0.75 4.32 3.91 1s2iA1 PRO 57 HA -0.11 -0.10 0.24 -0.51 4.44 3.96 1s2iA1 PRO 57 HB2 -0.27 -0.03 -0.09 -0.04 2.28 1.85 1s2iA1 PRO 57 HB3 -0.16 -0.12 -0.11 -0.04 2.02 1.59 1s2iA1 PRO 57 HG2 -0.10 -0.01 0.15 -0.04 2.03 2.02 1s2iA1 PRO 57 HG3 -0.10 -0.01 0.06 -0.04 2.03 1.94 1s2iA1 PRO 57 HD2 -0.05 -0.03 0.22 -0.04 3.68 3.78 1s2iA1 PRO 57 HD3 -0.06 -0.04 0.11 -0.04 3.65 3.63 1s2iA1 GLU 58 H -0.11 0.13 0.12 -0.55 8.60 8.20 1s2iA1 GLU 58 HA -0.07 0.23 0.95 -0.75 4.29 4.64 1s2iA1 ILE 59 H -0.05 0.19 0.15 -0.55 8.25 8.00 1s2iA1 ILE 59 HA -0.09 0.07 0.49 -0.75 4.18 3.89 1s2iA1 ILE 59 HB 0.01 -0.00 0.16 -0.04 1.89 2.01 1s2iA1 ILE 59 HG12 0.01 0.04 0.02 -0.04 1.49 1.52 1s2iA1 ILE 59 HG13 -0.02 -0.01 0.10 -0.04 1.21 1.24 1s2iA1 ILE 59 HG23 0.08 0.01 -0.07 -0.04 0.93 0.90 1s2iA1 ILE 59 HD13 0.05 0.02 0.04 -0.04 0.88 0.94 1s2iA1 GLY 60 H -0.04 0.18 0.18 -0.55 8.43 8.21 1s2iA1 GLY 60 HA2 -0.01 -0.02 0.36 -0.51 4.01 3.83 1s2iA1 GLY 60 HA3 -0.02 0.13 0.69 -0.51 4.01 4.30 1s2iA1 GLY 61 H -0.08 0.32 -0.57 -0.55 8.43 7.55 1s2iA1 GLY 61 HA2 -0.04 0.11 0.54 -0.51 4.01 4.11 1s2iA1 GLY 61 HA3 -0.06 -0.01 0.25 -0.51 4.01 3.67 1s2iA1 ILE 62 H -0.04 0.09 0.14 -0.55 8.25 7.89 1s2iA1 ILE 62 HA -0.02 0.08 0.56 -0.75 4.18 4.04 1s2iA1 ILE 62 HB -0.03 -0.02 0.14 -0.04 1.89 1.93 1s2iA1 ILE 62 HG12 -0.02 -0.03 0.06 -0.04 1.49 1.46 1s2iA1 ILE 62 HG13 -0.01 0.01 0.04 -0.04 1.21 1.21 1s2iA1 ILE 62 HG23 -0.01 -0.00 -0.11 -0.04 0.93 0.77 1s2iA1 ILE 62 HD13 -0.01 0.02 0.01 -0.04 0.88 0.85 1s2iA1 ARG 63 H -0.01 0.19 0.19 -0.55 8.46 8.28 1s2iA1 ARG 63 HA -0.14 0.16 0.85 -0.75 4.34 4.45 1s2iA1 ARG 63 HB2 0.12 -0.01 0.01 -0.04 1.90 1.97 1s2iA1 ARG 63 HB3 -0.25 -0.06 0.03 -0.04 1.80 1.48 1s2iA1 ARG 63 HG2 -0.15 0.19 -0.15 -0.04 1.67 1.53 1s2iA1 ARG 63 HG3 -0.63 -0.03 -0.07 -0.04 1.67 0.89 1s2iA1 ARG 63 HD2 -0.26 0.13 -0.59 -0.04 3.22 2.47 1s2iA1 ARG 63 HD3 -0.38 0.08 -0.14 -0.04 3.22 2.74 1s2iA1 SER 64 H 0.03 0.13 0.12 -0.55 8.46 8.19 1s2iA1 SER 64 HA 0.06 0.15 0.42 -0.75 4.49 4.38 1s2iA1 SER 64 HB2 0.10 -0.01 0.11 -0.04 3.95 4.11 1s2iA1 SER 64 HB3 0.07 0.14 0.11 -0.04 3.93 4.21 1s2iA1 MET 65 H 0.07 0.21 0.19 -0.55 8.47 8.40 1s2iA1 MET 65 HA 0.08 0.15 0.40 -0.75 4.52 4.39 1s2iA1 MET 65 HB2 0.04 0.06 0.16 -0.04 2.15 2.36 1s2iA1 MET 65 HB3 0.04 -0.00 0.08 -0.04 2.03 2.11 1s2iA1 MET 65 HG2 0.01 0.06 0.01 -0.04 2.63 2.67 1s2iA1 MET 65 HG3 0.01 -0.02 -0.05 -0.04 2.56 2.47 1s2iA1 MET 65 HE3 -0.01 0.02 0.00 -0.04 2.10 2.07 1s2iA1 VAL 66 H 0.11 0.07 -0.15 -0.55 8.24 7.72 1s2iA1 VAL 66 HA 0.03 0.14 0.41 -0.75 4.13 3.95 1s2iA1 VAL 66 HB 0.17 -0.09 0.06 -0.04 2.12 2.22 1s2iA1 VAL 66 HG13 0.22 0.03 -0.16 -0.04 0.97 1.02 1s2iA1 VAL 66 HG23 0.07 0.03 0.02 -0.04 0.95 1.03 1s2iA1 TRP 67 H 0.36 0.05 -0.26 -0.55 7.97 7.57 1s2iA1 TRP 67 HA 0.19 0.08 0.33 -0.75 4.62 4.47 1s2iA1 TRP 67 HB2 0.17 -0.07 0.08 -0.04 3.23 3.37 1s2iA1 TRP 67 HB3 0.09 0.09 0.04 -0.04 3.23 3.40 1s2iA1 TRP 67 HD1 0.30 -0.07 -0.09 -0.04 7.22 7.32 1s2iA1 TRP 67 HE1 0.13 0.21 0.05 -0.04 10.20 10.55 1s2iA1 TRP 67 HE3 0.04 0.03 -0.29 -0.04 7.59 7.33 1s2iA1 TRP 67 HZ2 0.09 0.07 -0.01 -0.04 7.44 7.54 1s2iA1 TRP 67 HZ3 0.04 0.00 -0.06 -0.04 7.13 7.07 1s2iA1 TRP 67 HH2 0.08 -0.00 -0.03 -0.04 7.19 7.19 1s2iA1 ARG 68 H 0.33 0.47 -0.24 -0.55 8.46 8.46 1s2iA1 ARG 68 HA -0.00 0.02 0.39 -0.75 4.34 4.00 1s2iA1 ARG 68 HB2 0.10 0.05 0.16 -0.04 1.90 2.17 1s2iA1 ARG 68 HB3 0.04 -0.01 -0.01 -0.04 1.80 1.77 1s2iA1 ARG 68 HG2 0.35 -0.03 -0.01 -0.04 1.67 1.94 1s2iA1 ARG 68 HG3 0.42 0.07 -0.11 -0.04 1.67 2.01 1s2iA1 ARG 68 HD2 0.12 -0.02 -0.03 -0.04 3.22 3.24 1s2iA1 ARG 68 HD3 0.11 -0.01 -0.18 -0.04 3.22 3.09 1s2iA1 ASP 69 H -0.03 0.67 -0.10 -0.55 8.40 8.39 1s2iA1 ASP 69 HA -0.05 0.02 0.40 -0.75 4.63 4.25 1s2iA1 ASP 69 HB2 -0.07 0.06 0.17 -0.04 2.71 2.83 1s2iA1 ASP 69 HB3 -0.07 -0.01 -0.05 -0.04 2.70 2.53 1s2iA1 ALA 70 H -0.34 0.51 -0.13 -0.55 8.40 7.89 1s2iA1 ALA 70 HA -0.34 0.06 0.45 -0.75 4.34 3.75 1s2iA1 ALA 70 HB3 -1.07 0.01 0.06 -0.04 1.41 0.37 1s2iA1 THR 71 H -0.63 0.58 -0.10 -0.55 8.28 7.58 1s2iA1 THR 71 HA -0.37 0.07 0.45 -0.75 4.39 3.78 1s2iA1 THR 71 HB -0.85 0.03 0.11 -0.04 4.32 3.57 1s2iA1 THR 71 HG23 -0.42 -0.01 -0.04 -0.04 1.22 0.70 1s2iA1 TYR 72 H -0.17 0.57 -0.09 -0.55 8.29 8.05 1s2iA1 TYR 72 HA -0.19 -0.01 0.40 -0.75 4.56 4.01 1s2iA1 TYR 72 HB2 -0.16 -0.01 0.13 -0.04 3.06 2.97 1s2iA1 TYR 72 HB3 -0.16 0.11 0.17 -0.04 2.98 3.05 1s2iA1 TYR 72 HD2 -0.14 0.01 -0.03 -0.04 7.15 6.96 1s2iA1 TYR 72 HE2 -0.17 -0.00 -0.04 -0.04 6.85 6.59 1s2iA1 GLN 73 H -0.11 0.52 -0.23 -0.55 8.47 8.10 1s2iA1 GLN 73 HA -0.29 -0.01 0.39 -0.75 4.36 3.69 1s2iA1 GLN 73 HB2 -0.09 0.01 0.12 -0.04 2.15 2.15 1s2iA1 GLN 73 HB3 -0.16 0.11 0.16 -0.04 2.02 2.08 1s2iA1 GLN 73 HG2 -0.11 -0.01 -0.03 -0.04 2.40 2.21 1s2iA1 GLN 73 HG3 -0.14 0.01 -0.26 -0.04 2.39 1.96 1s2iA1 GLN 73 HE21 -0.13 0.04 -0.06 -0.04 6.97 6.78 1s2iA1 GLN 73 HE22 -0.15 -0.04 0.01 -0.04 7.69 7.46 1s2iA1 ASN 74 H -0.20 0.51 -0.22 -0.55 8.53 8.07 1s2iA1 ASN 74 HA -0.15 0.01 0.40 -0.75 4.76 4.27 1s2iA1 ASN 74 HB2 -0.12 0.11 0.19 -0.04 2.88 3.03 1s2iA1 ASN 74 HB3 0.04 -0.02 -0.01 -0.04 2.79 2.76 1s2iA1 ASN 74 HD21 -0.01 -0.06 -0.09 -0.04 7.03 6.83 1s2iA1 ASN 74 HD22 -0.07 -0.05 -0.04 -0.04 7.74 7.54 1s2iA1 ASP 75 H -0.17 0.42 -0.32 -0.55 8.40 7.78 1s2iA1 ASP 75 HA 0.18 0.05 0.54 -0.75 4.63 4.65 1s2iA1 ASP 75 HB2 -0.20 0.17 0.18 -0.04 2.71 2.83 1s2iA1 ASP 75 HB3 0.03 -0.07 0.00 -0.04 2.70 2.63 1s2iA1 LEU 76 H -0.41 0.47 0.03 -0.55 8.37 7.91 1s2iA1 LEU 76 HA -0.50 0.03 0.39 -0.75 4.35 3.52 1s2iA1 LEU 76 HB2 -0.36 0.08 0.12 -0.04 1.64 1.44 1s2iA1 LEU 76 HB3 -0.35 0.01 0.01 -0.04 1.64 1.26 1s2iA1 LEU 76 HG -1.08 0.12 -0.00 -0.04 1.64 0.63 1s2iA1 LEU 76 HD13 -0.25 -0.01 -0.04 -0.04 0.93 0.60 1s2iA1 LEU 76 HD23 -0.92 -0.02 -0.03 -0.04 0.89 -0.13 1s2iA1 THR 77 H -0.25 0.71 -0.23 -0.55 8.28 7.96 1s2iA1 THR 77 HA -0.17 0.02 0.43 -0.75 4.39 3.91 1s2iA1 THR 77 HB -0.22 0.12 0.13 -0.04 4.32 4.30 1s2iA1 THR 77 HG23 -0.19 -0.01 -0.13 -0.04 1.22 0.85 1s2iA1 GLY 78 H -0.36 0.37 -0.29 -0.55 8.43 7.61 1s2iA1 GLY 78 HA2 -0.51 0.01 0.39 -0.51 4.01 3.39 1s2iA1 GLY 78 HA3 -0.58 -0.00 0.30 -0.51 4.01 3.21 1s2iA1 ILE 79 H -0.34 0.46 -0.23 -0.55 8.25 7.59 1s2iA1 ILE 79 HA -0.33 -0.00 0.40 -0.75 4.18 3.50 1s2iA1 ILE 79 HB -0.37 0.04 0.16 -0.04 1.89 1.68 1s2iA1 ILE 79 HG12 -0.92 -0.02 -0.03 -0.04 1.49 0.48 1s2iA1 ILE 79 HG13 -1.07 0.10 -0.02 -0.04 1.21 0.17 1s2iA1 ILE 79 HG23 -0.04 -0.01 -0.19 -0.04 0.93 0.66 1s2iA1 ILE 79 HD13 -0.37 -0.04 -0.05 -0.04 0.88 0.37 1s2iA1 SER 80 H -0.16 0.49 -0.16 -0.55 8.46 8.09 1s2iA1 SER 80 HA -0.03 0.04 0.41 -0.75 4.49 4.16 1s2iA1 SER 80 HB2 -0.06 -0.06 0.08 -0.04 3.95 3.87 1s2iA1 SER 80 HB3 -0.10 0.04 0.18 -0.04 3.93 4.00 1s2iA1 ASN 81 H -0.11 0.48 -0.08 -0.55 8.53 8.27 1s2iA1 ASN 81 HA -0.04 0.00 0.45 -0.75 4.76 4.41 1s2iA1 ASN 81 HB2 -0.09 0.04 0.05 -0.04 2.88 2.83 1s2iA1 ASN 81 HB3 -0.07 -0.07 -0.02 -0.04 2.79 2.60 1s2iA1 ASN 81 HD21 -0.14 -0.12 -0.06 -0.04 7.03 6.67 1s2iA1 ASN 81 HD22 -0.20 -0.02 -0.11 -0.04 7.74 7.37 1s2iA1 ALA 82 H -0.01 0.32 -0.35 -0.55 8.40 7.81 1s2iA1 ALA 82 HA 0.07 -0.09 0.33 -0.75 4.34 3.89 1s2iA1 ALA 82 HB3 0.10 0.01 0.05 -0.04 1.41 1.53 1s2iA1 THR 83 H 0.07 0.47 0.51 -0.55 8.28 8.78 1s2iA1 THR 83 HA 0.06 0.22 0.87 -0.75 4.39 4.78 1s2iA1 THR 83 HB 0.07 0.01 0.16 -0.04 4.32 4.52 1s2iA1 THR 83 HG23 0.05 0.03 0.07 -0.04 1.22 1.32 1s2iA1 CYS 84 H 0.09 0.35 0.32 -0.55 8.50 8.71 1s2iA1 CYS 84 HA 0.13 0.28 0.63 -0.75 4.58 4.86 1s2iA1 CYS 84 HB2 0.22 -0.03 0.03 -0.04 2.97 3.15 1s2iA1 CYS 84 HB3 0.19 0.14 -0.22 -0.04 2.97 3.04 1s2iA1 GLY 85 H 0.19 0.59 0.34 -0.55 8.43 9.00 1s2iA1 GLY 85 HA2 0.09 0.21 1.18 -0.51 4.01 4.98 1s2iA1 GLY 85 HA3 0.28 -0.00 0.37 -0.51 4.01 4.15 1s2iA1 VAL 86 H -0.19 0.70 0.36 -0.55 8.24 8.56 1s2iA1 VAL 86 HA 0.09 0.25 1.05 -0.75 4.13 4.77 1s2iA1 VAL 86 HB -0.08 -0.02 0.11 -0.04 2.12 2.09 1s2iA1 VAL 86 HG13 0.09 -0.02 -0.17 -0.04 0.97 0.83 1s2iA1 VAL 86 HG23 0.08 0.01 -0.16 -0.04 0.95 0.84 1s2iA1 PHE 87 H 0.26 0.66 0.27 -0.55 8.34 8.97 1s2iA1 PHE 87 HA 0.18 0.40 1.23 -0.75 4.62 5.68 1s2iA1 PHE 87 HB2 0.10 0.01 0.12 -0.04 3.15 3.33 1s2iA1 PHE 87 HB3 0.24 -0.10 -0.09 -0.04 3.06 3.08 1s2iA1 PHE 87 HD2 0.17 0.02 -0.21 -0.04 7.28 7.22 1s2iA1 PHE 87 HE2 0.22 -0.01 -0.10 -0.04 7.38 7.46 1s2iA1 PHE 87 HZ 0.23 0.06 -0.22 -0.04 7.32 7.36 1s2iA1 LEU 88 H 0.22 0.43 0.17 -0.55 8.37 8.64 1s2iA1 LEU 88 HA 0.43 0.19 0.56 -0.75 4.35 4.78 1s2iA1 LEU 88 HB2 0.17 0.02 0.26 -0.04 1.64 2.05 1s2iA1 LEU 88 HB3 0.06 -0.08 0.14 -0.04 1.64 1.72 1s2iA1 LEU 88 HG 0.12 -0.02 -0.07 -0.04 1.64 1.63 1s2iA1 LEU 88 HD13 0.22 0.03 -0.10 -0.04 0.93 1.04 1s2iA1 LEU 88 HD23 0.05 0.01 -0.12 -0.04 0.89 0.79 1s2iA1 TYR 89 H 0.41 0.51 0.14 -0.55 8.29 8.80 1s2iA1 TYR 89 HA 0.19 0.01 0.62 -0.75 4.56 4.62 1s2iA1 TYR 89 HB2 0.16 0.14 -0.04 -0.04 3.06 3.27 1s2iA1 TYR 89 HB3 0.09 -0.08 -0.03 -0.04 2.98 2.92 1s2iA1 TYR 89 HD2 0.07 -0.01 -0.18 -0.04 7.15 6.99 1s2iA1 TYR 89 HE2 0.01 -0.03 -0.10 -0.04 6.85 6.69 1s2iA1 ASP 90 H -0.20 0.14 0.23 -0.55 8.40 8.03 1s2iA1 ASP 90 HA 0.08 0.14 0.72 -0.75 4.63 4.82 1s2iA1 ASP 90 HB2 -0.02 0.06 0.19 -0.04 2.71 2.90 1s2iA1 ASP 90 HB3 -0.09 0.24 0.23 -0.04 2.70 3.05 1s2iA1 MET 91 H 0.09 0.69 0.42 -0.55 8.47 9.12 1s2iA1 MET 91 HA 0.05 0.13 0.56 -0.75 4.52 4.50 1s2iA1 MET 91 HB2 0.12 0.00 0.11 -0.04 2.15 2.33 1s2iA1 MET 91 HB3 0.13 0.05 0.12 -0.04 2.03 2.29 1s2iA1 MET 91 HG2 0.18 -0.03 0.05 -0.04 2.63 2.79 1s2iA1 MET 91 HG3 0.20 0.02 -0.03 -0.04 2.56 2.70 1s2iA1 MET 91 HE3 0.17 -0.03 0.10 -0.04 2.10 2.30 1s2iA1 ASP 92 H 0.01 -0.01 -0.11 -0.55 8.40 7.73 1s2iA1 ASP 92 HA -0.08 0.22 0.70 -0.75 4.63 4.72 1s2iA1 ASP 92 HB2 -0.02 -0.04 0.06 -0.04 2.71 2.67 1s2iA1 ASP 92 HB3 -0.15 0.07 0.03 -0.04 2.70 2.61 1s2iA1 GLN 93 H -0.03 0.02 -0.18 -0.55 8.47 7.74 1s2iA1 GLN 93 HA -0.02 0.22 0.79 -0.75 4.36 4.60 1s2iA1 GLN 93 HB2 0.01 -0.10 0.15 -0.04 2.15 2.17 1s2iA1 GLN 93 HB3 0.01 0.05 0.02 -0.04 2.02 2.06 1s2iA1 GLN 93 HG2 -0.01 0.14 -0.07 -0.04 2.40 2.42 1s2iA1 GLN 93 HG3 -0.01 -0.11 -0.26 -0.04 2.39 1.97 1s2iA1 GLN 93 HE21 0.01 -0.00 -0.01 -0.04 6.97 6.92 1s2iA1 GLN 93 HE22 -0.00 0.07 -0.01 -0.04 7.69 7.70 1s2iA1 LEU 94 H -0.02 0.20 -0.08 -0.55 8.37 7.93 1s2iA1 LEU 94 HA -0.17 0.16 0.45 -0.75 4.35 4.04 1s2iA1 LEU 94 HB2 0.02 -0.01 0.11 -0.04 1.64 1.71 1s2iA1 LEU 94 HB3 0.03 -0.02 -0.08 -0.04 1.64 1.52 1s2iA1 LEU 94 HG 0.03 0.04 -0.05 -0.04 1.64 1.62 1s2iA1 LEU 94 HD13 0.12 -0.00 -0.01 -0.04 0.93 1.00 1s2iA1 LEU 94 HD23 0.03 0.06 -0.01 -0.04 0.89 0.93 1s2iA1 ASP 95 H -0.14 0.19 0.26 -0.55 8.40 8.16 1s2iA1 ASP 95 HA 0.09 0.15 0.76 -0.75 4.63 4.88 1s2iA1 ASP 95 HB2 0.13 0.11 0.20 -0.04 2.71 3.10 1s2iA1 ASP 95 HB3 0.08 0.01 0.28 -0.04 2.70 3.03 1s2iA1 ASP 96 H 0.08 0.30 0.15 -0.55 8.40 8.38 1s2iA1 ASP 96 HA 0.12 0.09 0.39 -0.75 4.63 4.47 1s2iA1 ASP 96 HB2 0.10 0.05 0.06 -0.04 2.71 2.87 1s2iA1 ASP 96 HB3 0.07 0.07 0.07 -0.04 2.70 2.87 1s2iA1 GLY 97 H 0.15 0.05 -0.25 -0.55 8.43 7.83 1s2iA1 GLY 97 HA2 0.11 0.15 0.43 -0.51 4.01 4.18 1s2iA1 GLY 97 HA3 0.17 0.08 0.25 -0.51 4.01 3.99 1s2iA1 SER 98 H 0.23 0.04 -0.20 -0.55 8.46 7.99 1s2iA1 SER 98 HA 0.37 0.09 0.26 -0.75 4.49 4.46 1s2iA1 SER 98 HB2 0.27 0.07 0.09 -0.04 3.95 4.34 1s2iA1 SER 98 HB3 0.41 0.07 -0.10 -0.04 3.93 4.27 1s2iA1 ALA 99 H 0.21 0.33 -0.26 -0.55 8.40 8.13 1s2iA1 ALA 99 HA 0.01 0.05 0.31 -0.75 4.34 3.96 1s2iA1 ALA 99 HB3 0.15 0.01 0.03 -0.04 1.41 1.56 1s2iA1 PHE 100 H 0.28 0.56 -0.19 -0.55 8.34 8.44 1s2iA1 PHE 100 HA 0.06 -0.01 0.38 -0.75 4.62 4.30 1s2iA1 PHE 100 HB2 0.08 -0.02 0.14 -0.04 3.15 3.32 1s2iA1 PHE 100 HB3 0.10 0.18 0.25 -0.04 3.06 3.55 1s2iA1 PHE 100 HD2 0.08 0.01 -0.11 -0.04 7.28 7.22 1s2iA1 PHE 100 HE2 0.02 0.01 -0.06 -0.04 7.38 7.31 1s2iA1 PHE 100 HZ 0.31 0.02 -0.05 -0.04 7.32 7.56 1s2iA1 GLU 101 H 0.35 0.56 -0.14 -0.55 8.60 8.83 1s2iA1 GLU 101 HA 0.11 0.01 0.34 -0.75 4.29 3.99 1s2iA1 GLU 101 HB2 0.38 0.08 0.05 -0.04 2.09 2.56 1s2iA1 GLU 101 HB3 0.32 0.02 -0.02 -0.04 1.99 2.26 1s2iA1 GLU 101 HG2 0.24 -0.01 -0.04 -0.04 2.34 2.49 1s2iA1 GLU 101 HG3 0.41 0.13 0.03 -0.04 2.34 2.87 1s2iA1 ILE 102 H -0.16 0.42 -0.32 -0.55 8.25 7.64 1s2iA1 ILE 102 HA -0.23 0.06 0.42 -0.75 4.18 3.67 1s2iA1 ILE 102 HB -0.26 0.08 0.14 -0.04 1.89 1.81 1s2iA1 ILE 102 HG12 -1.18 0.00 -0.08 -0.04 1.49 0.20 1s2iA1 ILE 102 HG13 -1.36 0.15 -0.04 -0.04 1.21 -0.07 1s2iA1 ILE 102 HG23 -0.21 -0.01 -0.18 -0.04 0.93 0.49 1s2iA1 ILE 102 HD13 -0.50 -0.05 -0.14 -0.04 0.88 0.16 1s2iA1 GLY 103 H -0.10 0.55 -0.04 -0.55 8.43 8.29 1s2iA1 GLY 103 HA2 -0.11 0.02 0.36 -0.51 4.01 3.77 1s2iA1 GLY 103 HA3 -0.12 -0.00 0.30 -0.51 4.01 3.67 1s2iA1 PHE 104 H -0.08 0.45 -0.26 -0.55 8.34 7.89 1s2iA1 PHE 104 HA -0.25 0.00 0.39 -0.75 4.62 4.01 1s2iA1 PHE 104 HB2 -0.50 0.02 0.05 -0.04 3.15 2.68 1s2iA1 PHE 104 HB3 -0.18 0.13 0.08 -0.04 3.06 3.04 1s2iA1 PHE 104 HD2 -0.31 0.03 -0.18 -0.04 7.28 6.78 1s2iA1 PHE 104 HE2 -0.04 0.01 -0.06 -0.04 7.38 7.25 1s2iA1 PHE 104 HZ -0.05 -0.02 -0.04 -0.04 7.32 7.17 1s2iA1 MET 105 H 0.08 0.54 -0.10 -0.55 8.47 8.44 1s2iA1 MET 105 HA 0.07 0.07 0.34 -0.75 4.52 4.25 1s2iA1 MET 105 HB2 0.08 0.04 0.08 -0.04 2.15 2.31 1s2iA1 MET 105 HB3 0.09 0.05 -0.08 -0.04 2.03 2.05 1s2iA1 MET 105 HG2 0.05 -0.04 -0.00 -0.04 2.63 2.59 1s2iA1 MET 105 HG3 0.14 0.38 0.11 -0.04 2.56 3.15 1s2iA1 MET 105 HE3 0.07 0.01 -0.21 -0.04 2.10 1.93 1s2iA1 ARG 106 H -0.06 0.49 -0.18 -0.55 8.46 8.16 1s2iA1 ARG 106 HA -0.04 0.20 0.43 -0.75 4.34 4.17 1s2iA1 ARG 106 HB2 -0.09 -0.03 0.09 -0.04 1.90 1.83 1s2iA1 ARG 106 HB3 -0.07 -0.03 0.04 -0.04 1.80 1.69 1s2iA1 ARG 106 HG2 -0.05 0.06 -0.01 -0.04 1.67 1.64 1s2iA1 ARG 106 HG3 -0.06 -0.09 -0.04 -0.04 1.67 1.44 1s2iA1 ARG 106 HD2 0.01 0.22 -0.04 -0.04 3.22 3.37 1s2iA1 ARG 106 HD3 0.00 -0.18 0.01 -0.04 3.22 3.01 1s2iA1 ALA 107 H -0.19 0.49 -0.22 -0.55 8.40 7.93 1s2iA1 ALA 107 HA -0.27 -0.02 0.45 -0.75 4.34 3.75 1s2iA1 ALA 107 HB3 -0.31 0.00 0.12 -0.04 1.41 1.18 1s2iA1 MET 108 H -0.19 0.28 -0.69 -0.55 8.47 7.32 1s2iA1 MET 108 HA -0.17 0.05 0.70 -0.75 4.52 4.35 1s2iA1 MET 108 HB2 -0.04 0.14 0.16 -0.04 2.15 2.37 1s2iA1 MET 108 HB3 -0.02 -0.02 0.15 -0.04 2.03 2.10 1s2iA1 MET 108 HG2 -0.11 -0.07 -0.01 -0.04 2.63 2.40 1s2iA1 MET 108 HG3 -0.27 0.06 -0.07 -0.04 2.56 2.25 1s2iA1 MET 108 HE3 0.03 0.01 -0.01 -0.04 2.10 2.08 1s2iA1 HIS 109 H -0.25 0.49 -0.43 -0.55 8.41 7.68 1s2iA1 HIS 109 HA -0.02 0.04 0.34 -0.75 4.63 4.24 1s2iA1 HIS 109 HB2 -0.01 0.25 0.12 -0.04 3.26 3.58 1s2iA1 HIS 109 HB3 -0.01 -0.09 0.20 -0.04 3.20 3.25 1s2iA1 HIS 109 HD2 -0.02 -0.02 0.04 -0.04 6.97 6.92 1s2iA1 HIS 109 HE1 -0.04 -0.08 -0.01 -0.04 7.75 7.57 1s2iA1 LYS 110 H 0.03 0.27 -0.33 -0.55 8.42 7.83 1s2iA1 LYS 110 HA 0.08 0.14 0.58 -0.75 4.32 4.37 1s2iA1 LYS 110 HB2 0.07 -0.16 -0.08 -0.04 1.87 1.66 1s2iA1 LYS 110 HB3 0.08 0.15 -0.02 -0.04 1.79 1.95 1s2iA1 LYS 110 HG2 0.05 0.03 -0.03 -0.04 1.46 1.48 1s2iA1 LYS 110 HG3 0.04 -0.02 -0.12 -0.04 1.46 1.32 1s2iA1 LYS 110 HD2 0.04 -0.16 -0.04 -0.04 1.69 1.48 1s2iA1 LYS 110 HD3 0.05 0.07 -0.16 -0.04 1.68 1.59 1s2iA1 LYS 110 HE2 0.03 -0.03 0.04 -0.04 2.99 2.99 1s2iA1 LYS 110 HE3 0.03 -0.14 0.02 -0.04 2.99 2.86 1s2iA1 PRO 111 HA 0.08 0.05 0.56 -0.51 4.44 4.63 1s2iA1 PRO 111 HB2 0.14 -0.06 -0.02 -0.04 2.28 2.30 1s2iA1 PRO 111 HB3 0.10 0.09 0.10 -0.04 2.02 2.27 1s2iA1 PRO 111 HG2 0.15 -0.14 0.19 -0.04 2.03 2.19 1s2iA1 PRO 111 HG3 0.13 0.06 0.05 -0.04 2.03 2.22 1s2iA1 PRO 111 HD2 0.09 0.40 0.40 -0.04 3.68 4.53 1s2iA1 PRO 111 HD3 0.08 0.15 0.25 -0.04 3.65 4.08 1s2iA1 VAL 112 H 0.08 0.11 0.21 -0.55 8.24 8.10 1s2iA1 VAL 112 HA 0.21 0.17 1.06 -0.75 4.13 4.81 1s2iA1 VAL 112 HB 0.05 -0.06 0.16 -0.04 2.12 2.23 1s2iA1 VAL 112 HG13 0.20 -0.04 -0.26 -0.04 0.97 0.83 1s2iA1 VAL 112 HG23 0.13 0.06 -0.19 -0.04 0.95 0.90 1s2iA1 ILE 113 H 0.18 0.91 0.36 -0.55 8.25 9.15 1s2iA1 ILE 113 HA 0.01 0.34 0.90 -0.75 4.18 4.68 1s2iA1 ILE 113 HB 0.12 0.00 0.24 -0.04 1.89 2.21 1s2iA1 ILE 113 HG12 -0.32 -0.04 -0.12 -0.04 1.49 0.97 1s2iA1 ILE 113 HG13 -0.23 0.05 -0.11 -0.04 1.21 0.88 1s2iA1 ILE 113 HG23 -0.07 -0.03 -0.27 -0.04 0.93 0.52 1s2iA1 ILE 113 HD13 0.21 -0.03 -0.23 -0.04 0.88 0.79 1s2iA1 LEU 114 H -0.00 0.70 0.42 -0.55 8.37 8.94 1s2iA1 LEU 114 HA 0.10 0.05 0.84 -0.75 4.35 4.59 1s2iA1 LEU 114 HB2 -0.09 0.04 0.06 -0.04 1.64 1.60 1s2iA1 LEU 114 HB3 -0.08 -0.03 0.17 -0.04 1.64 1.66 1s2iA1 LEU 114 HG -0.06 -0.03 -0.14 -0.04 1.64 1.36 1s2iA1 LEU 114 HD13 -0.38 -0.00 -0.01 -0.04 0.93 0.50 1s2iA1 LEU 114 HD23 -0.28 -0.00 -0.08 -0.04 0.89 0.49 1s2iA1 VAL 115 H 0.16 0.61 0.28 -0.55 8.24 8.74 1s2iA1 VAL 115 HA -0.07 0.52 1.05 -0.75 4.13 4.88 1s2iA1 VAL 115 HB 0.19 -0.06 0.05 -0.04 2.12 2.26 1s2iA1 VAL 115 HG13 -0.22 -0.00 -0.03 -0.04 0.97 0.67 1s2iA1 VAL 115 HG23 0.11 0.02 -0.20 -0.04 0.95 0.84 1s2iA1 PRO 116 HA 0.17 0.33 0.70 -0.51 4.44 5.13 1s2iA1 PRO 116 HB2 0.09 -0.01 -0.02 -0.04 2.28 2.30 1s2iA1 PRO 116 HB3 0.08 0.04 0.05 -0.04 2.02 2.15 1s2iA1 PRO 116 HG2 -0.03 -0.17 0.08 -0.04 2.03 1.87 1s2iA1 PRO 116 HG3 -0.02 0.10 -0.03 -0.04 2.03 2.04 1s2iA1 PRO 116 HD2 -0.07 0.39 0.06 -0.04 3.68 4.01 1s2iA1 PRO 116 HD3 -0.04 0.08 -0.33 -0.04 3.65 3.32 1s2iA1 PHE 117 H 0.22 0.50 0.43 -0.55 8.34 8.93 1s2iA1 PHE 117 HA -0.00 0.08 0.77 -0.75 4.62 4.71 1s2iA1 PHE 117 HB2 -0.02 -0.05 0.00 -0.04 3.15 3.05 1s2iA1 PHE 117 HB3 -0.03 -0.01 -0.05 -0.04 3.06 2.92 1s2iA1 PHE 117 HD2 -0.08 0.01 -0.14 -0.04 7.28 7.03 1s2iA1 PHE 117 HE2 -0.43 0.07 0.02 -0.04 7.38 7.00 1s2iA1 PHE 117 HZ -1.85 0.02 0.00 -0.04 7.32 5.45 1s2iA1 THR 118 H 0.16 0.38 0.18 -0.55 8.28 8.45 1s2iA1 THR 118 HA 0.13 0.03 0.74 -0.75 4.39 4.54 1s2iA1 THR 118 HB 0.12 0.08 -0.18 -0.04 4.32 4.30 1s2iA1 THR 118 HG23 0.09 0.03 -0.18 -0.04 1.22 1.12 1s2iA1 GLU 119 H 0.25 0.16 0.12 -0.55 8.60 8.58 1s2iA1 GLU 119 HA 0.08 0.27 0.91 -0.75 4.29 4.80 1s2iA1 GLU 119 HB2 0.25 -0.01 0.05 -0.04 2.09 2.34 1s2iA1 GLU 119 HB3 0.04 0.07 0.18 -0.04 1.99 2.24 1s2iA1 GLU 119 HG2 0.07 0.12 -0.13 -0.04 2.34 2.36 1s2iA1 GLU 119 HG3 0.10 -0.13 -0.20 -0.04 2.34 2.07 1s2iA1 HIS 120 H 0.25 -0.00 -0.16 -0.55 8.41 7.94 1s2iA1 HIS 120 HA 0.02 0.26 0.87 -0.75 4.63 5.02 1s2iA1 HIS 120 HB2 0.03 0.01 0.16 -0.04 3.26 3.42 1s2iA1 HIS 120 HB3 0.02 -0.01 0.14 -0.04 3.20 3.31 1s2iA1 HIS 120 HD2 0.01 0.03 0.01 -0.04 6.97 6.97 1s2iA1 HIS 120 HE1 0.01 -0.01 -0.06 -0.04 7.75 7.65 1s2iA1 PRO 121 HA 0.05 0.10 0.37 -0.51 4.44 4.44 1s2iA1 PRO 121 HB2 0.01 0.05 -0.06 -0.04 2.28 2.25 1s2iA1 PRO 121 HB3 0.02 0.05 0.06 -0.04 2.02 2.11 1s2iA1 PRO 121 HG2 0.02 0.08 -0.02 -0.04 2.03 2.07 1s2iA1 PRO 121 HG3 0.04 0.03 -0.08 -0.04 2.03 1.98 1s2iA1 PRO 121 HD2 -0.01 0.14 0.02 -0.04 3.68 3.80 1s2iA1 PRO 121 HD3 0.02 0.09 -0.66 -0.04 3.65 3.06 1s2iA1 GLU 122 H 0.04 -0.05 -0.61 -0.55 8.60 7.44 1s2iA1 GLU 122 HA 0.02 0.10 0.36 -0.75 4.29 4.02 1s2iA1 LYS 123 H 0.08 0.27 -0.23 -0.55 8.42 7.99 1s2iA1 LYS 123 HA 0.03 0.07 0.61 -0.75 4.32 4.27 1s2iA1 LYS 123 HB2 0.06 0.04 0.03 -0.04 1.87 1.97 1s2iA1 LYS 123 HB3 0.03 0.04 -0.01 -0.04 1.79 1.81 1s2iA1 LYS 123 HG2 0.05 0.02 -0.04 -0.04 1.46 1.45 1s2iA1 LYS 123 HG3 0.11 -0.09 -0.01 -0.04 1.46 1.43 1s2iA1 LYS 123 HD2 -0.01 -0.03 0.02 -0.04 1.69 1.63 1s2iA1 LYS 123 HD3 -0.00 0.03 0.01 -0.04 1.68 1.68 1s2iA1 LYS 123 HE2 0.04 0.02 -0.01 -0.04 2.99 3.00 1s2iA1 LYS 123 HE3 0.13 -0.04 0.00 -0.04 2.99 3.04 1s2iA1 GLU 124 H 0.02 0.07 0.12 -0.55 8.60 8.26 1s2iA1 GLU 124 HA 0.01 0.05 0.38 -0.75 4.29 3.97 1s2iA1 LYS 125 H -0.03 0.13 0.22 -0.55 8.42 8.19 1s2iA1 LYS 125 HA 0.07 0.00 0.45 -0.75 4.32 4.09 1s2iA1 LYS 126 H 0.24 0.21 0.31 -0.55 8.42 8.63 1s2iA1 LYS 126 HA 0.28 0.15 0.83 -0.75 4.32 4.83 1s2iA1 MET 127 H 0.19 0.57 0.23 -0.55 8.47 8.92 1s2iA1 MET 127 HA 0.06 0.04 0.61 -0.75 4.52 4.48 1s2iA1 MET 127 HB2 -0.15 0.07 -0.39 -0.04 2.15 1.64 1s2iA1 MET 127 HB3 -0.13 0.03 -0.14 -0.04 2.03 1.75 1s2iA1 MET 127 HG2 -0.18 -0.02 -0.01 -0.04 2.63 2.38 1s2iA1 MET 127 HG3 -0.12 -0.02 0.04 -0.04 2.56 2.42 1s2iA1 MET 127 HE3 -0.75 -0.00 -0.11 -0.04 2.10 1.19 1s2iA1 ASN 128 H -0.30 0.10 0.13 -0.55 8.53 7.91 1s2iA1 ASN 128 HA -0.93 0.72 0.53 -0.75 4.76 4.33 1s2iA1 ASN 128 HB2 -0.24 0.06 0.13 -0.04 2.88 2.80 1s2iA1 ASN 128 HB3 -0.16 -0.12 0.08 -0.04 2.79 2.55 1s2iA1 ASN 128 HD21 -0.02 0.00 0.05 -0.04 7.03 7.02 1s2iA1 ASN 128 HD22 -0.03 0.06 0.06 -0.04 7.74 7.79 1s2iA1 LEU 129 H -0.22 0.21 0.21 -0.55 8.37 8.02 1s2iA1 LEU 129 HA -0.11 0.15 0.38 -0.75 4.35 4.02 1s2iA1 LEU 129 HB2 -0.07 -0.01 0.11 -0.04 1.64 1.63 1s2iA1 LEU 129 HB3 -0.07 -0.05 0.15 -0.04 1.64 1.63 1s2iA1 LEU 129 HG -0.05 0.03 -0.24 -0.04 1.64 1.34 1s2iA1 LEU 129 HD13 -0.04 0.01 0.00 -0.04 0.93 0.86 1s2iA1 LEU 129 HD23 -0.02 0.01 -0.03 -0.04 0.89 0.81 1s2iA1 MET 130 H -0.09 0.09 -0.06 -0.55 8.47 7.86 1s2iA1 MET 130 HA -0.07 0.14 0.29 -0.75 4.52 4.13 1s2iA1 MET 130 HB2 -0.06 -0.05 -0.01 -0.04 2.15 1.99 1s2iA1 MET 130 HB3 -0.06 0.11 0.01 -0.04 2.03 2.05 1s2iA1 MET 130 HG2 -0.05 -0.09 0.07 -0.04 2.63 2.51 1s2iA1 MET 130 HG3 -0.03 0.06 0.01 -0.04 2.56 2.56 1s2iA1 MET 130 HE3 -0.04 0.03 -0.01 -0.04 2.10 2.04 1s2iA1 ILE 131 H -0.13 0.02 -0.52 -0.55 8.25 7.07 1s2iA1 ILE 131 HA -0.17 0.11 0.47 -0.75 4.18 3.84 1s2iA1 ILE 131 HB -0.18 0.07 0.04 -0.04 1.89 1.77 1s2iA1 ILE 131 HG12 -0.09 -0.11 -0.03 -0.04 1.49 1.22 1s2iA1 ILE 131 HG13 -0.05 -0.02 -0.01 -0.04 1.21 1.09 1s2iA1 ILE 131 HG23 -0.40 0.01 -0.11 -0.04 0.93 0.39 1s2iA1 ILE 131 HD13 -0.14 0.02 -0.10 -0.04 0.88 0.62 1s2iA1 ALA 132 H -0.15 0.57 -0.05 -0.55 8.40 8.23 1s2iA1 ALA 132 HA -0.15 -0.02 0.32 -0.75 4.34 3.73 1s2iA1 ALA 132 HB3 -0.10 -0.01 -0.01 -0.04 1.41 1.25 1s2iA1 GLN 133 H -0.08 0.71 -0.12 -0.55 8.47 8.44 1s2iA1 GLN 133 HA -0.04 0.17 0.71 -0.75 4.36 4.44 1s2iA1 GLN 133 HB2 -0.05 -0.04 0.03 -0.04 2.15 2.04 1s2iA1 GLN 133 HB3 -0.04 -0.00 -0.09 -0.04 2.02 1.84 1s2iA1 GLN 133 HG2 -0.02 -0.08 -0.02 -0.04 2.40 2.23 1s2iA1 GLN 133 HG3 -0.02 0.06 0.04 -0.04 2.39 2.42 1s2iA1 GLN 133 HE21 -0.01 -0.01 -0.00 -0.04 6.97 6.91 1s2iA1 GLN 133 HE22 -0.01 -0.01 0.01 -0.04 7.69 7.64 1s2iA1 GLY 134 H -0.09 0.28 -0.20 -0.55 8.43 7.88 1s2iA1 GLY 134 HA2 -0.05 0.02 0.43 -0.51 4.01 3.89 1s2iA1 GLY 134 HA3 -0.08 -0.02 0.33 -0.51 4.01 3.72 1s2iA1 VAL 135 H -0.10 0.36 -0.11 -0.55 8.24 7.84 1s2iA1 VAL 135 HA -0.04 -0.01 0.45 -0.75 4.13 3.77 1s2iA1 VAL 135 HB -0.10 0.06 0.01 -0.04 2.12 2.05 1s2iA1 VAL 135 HG13 -0.04 -0.00 -0.08 -0.04 0.97 0.80 1s2iA1 VAL 135 HG23 -0.18 -0.01 0.02 -0.04 0.95 0.74 1s2iA1 THR 136 H 0.02 0.24 0.36 -0.55 8.28 8.35 1s2iA1 THR 136 HA 0.01 0.23 0.88 -0.75 4.39 4.76 1s2iA1 THR 136 HB 0.04 -0.01 0.09 -0.04 4.32 4.40 1s2iA1 THR 136 HG23 0.03 0.05 0.02 -0.04 1.22 1.28 1s2iA1 THR 137 H 0.02 0.40 0.24 -0.55 8.28 8.38 1s2iA1 THR 137 HA 0.01 0.17 0.80 -0.75 4.39 4.62 1s2iA1 THR 137 HB -0.02 -0.11 -0.03 -0.04 4.32 4.12 1s2iA1 THR 137 HG23 -0.08 -0.02 -0.23 -0.04 1.22 0.86 1s2iA1 ILE 138 H -0.01 0.50 0.19 -0.55 8.25 8.38 1s2iA1 ILE 138 HA -0.04 0.20 1.16 -0.75 4.18 4.74 1s2iA1 ILE 138 HB -0.05 -0.03 -0.04 -0.04 1.89 1.73 1s2iA1 ILE 138 HG12 0.00 -0.09 -0.31 -0.04 1.49 1.05 1s2iA1 ILE 138 HG13 -0.05 0.13 0.04 -0.04 1.21 1.28 1s2iA1 ILE 138 HG23 0.02 0.07 -0.00 -0.04 0.93 0.97 1s2iA1 ILE 138 HD13 -0.04 -0.03 -0.06 -0.04 0.88 0.71 1s2iA1 ILE 139 H -0.04 0.78 0.25 -0.55 8.25 8.69 1s2iA1 ILE 139 HA -0.01 0.12 0.74 -0.75 4.18 4.27 1s2iA1 ILE 139 HB -0.03 -0.01 -0.03 -0.04 1.89 1.79 1s2iA1 ILE 139 HG12 -0.06 0.06 -0.13 -0.04 1.49 1.31 1s2iA1 ILE 139 HG13 -0.14 -0.02 -0.58 -0.04 1.21 0.43 1s2iA1 ILE 139 HG23 0.03 -0.03 -0.29 -0.04 0.93 0.59 1s2iA1 ILE 139 HD13 -0.27 -0.01 -0.21 -0.04 0.88 0.36 1s2iA1 ASP 140 H -0.01 0.19 0.04 -0.55 8.40 8.07 1s2iA1 ASP 140 HA -0.08 0.11 0.49 -0.75 4.63 4.39 1s2iA1 ASP 140 HB2 0.01 0.15 0.11 -0.04 2.71 2.94 1s2iA1 ASP 140 HB3 -0.02 -0.08 0.14 -0.04 2.70 2.70 1s2iA1 GLY 141 H -0.44 0.56 0.31 -0.55 8.43 8.31 1s2iA1 GLY 141 HA2 -0.58 0.03 0.41 -0.51 4.01 3.35 1s2iA1 GLY 141 HA3 -1.98 0.18 0.27 -0.51 4.01 1.97 1s2iA1 ASN 142 H -0.22 0.08 -0.09 -0.55 8.53 7.75 1s2iA1 ASN 142 HA 0.03 0.17 0.70 -0.75 4.76 4.90 1s2iA1 ASN 142 HB2 -0.02 -0.03 0.09 -0.04 2.88 2.88 1s2iA1 ASN 142 HB3 0.03 0.07 0.05 -0.04 2.79 2.89 1s2iA1 ASN 142 HD21 0.17 -0.03 0.12 -0.04 7.03 7.24 1s2iA1 ASN 142 HD22 0.12 0.07 0.09 -0.04 7.74 7.99 1s2iA1 THR 143 H -0.04 -0.01 -0.20 -0.55 8.28 7.48 1s2iA1 THR 143 HA 0.04 0.31 1.05 -0.75 4.39 5.03 1s2iA1 THR 143 HB 0.02 0.05 0.10 -0.04 4.32 4.44 1s2iA1 THR 143 HG23 0.01 -0.01 -0.18 -0.04 1.22 1.01 1s2iA1 GLU 144 H 0.01 0.56 0.08 -0.55 8.60 8.70 1s2iA1 GLU 144 HA 0.06 0.22 0.89 -0.75 4.29 4.70 1s2iA1 GLU 144 HB2 0.02 0.01 -0.01 -0.04 2.09 2.07 1s2iA1 GLU 144 HB3 0.04 0.00 0.14 -0.04 1.99 2.13 1s2iA1 GLU 144 HG2 0.02 0.14 -0.18 -0.04 2.34 2.28 1s2iA1 GLU 144 HG3 0.01 -0.19 -0.31 -0.04 2.34 1.81 1s2iA1 PHE 145 H 0.18 0.15 -0.08 -0.55 8.34 8.03 1s2iA1 PHE 145 HA 0.01 0.06 0.27 -0.75 4.62 4.20 1s2iA1 PHE 145 HB2 0.08 0.26 0.14 -0.04 3.15 3.59 1s2iA1 PHE 145 HB3 0.08 -0.03 -0.00 -0.04 3.06 3.06 1s2iA1 PHE 145 HD2 0.14 0.00 0.03 -0.04 7.28 7.41 1s2iA1 PHE 145 HE2 0.13 -0.01 -0.01 -0.04 7.38 7.45 1s2iA1 PHE 145 HZ 0.08 0.04 0.01 -0.04 7.32 7.42 1s2iA1 GLU 146 H 0.12 0.10 -0.37 -0.55 8.60 7.90 1s2iA1 GLU 146 HA -0.08 0.06 0.29 -0.75 4.29 3.81 1s2iA1 LYS 147 H 0.07 0.78 -0.36 -0.55 8.42 8.36 1s2iA1 LYS 147 HA 0.05 0.04 0.38 -0.75 4.32 4.03 1s2iA1 LEU 148 H 0.07 0.47 -0.30 -0.55 8.37 8.07 1s2iA1 LEU 148 HA 0.15 0.01 0.27 -0.75 4.35 4.02 1s2iA1 LEU 148 HB2 0.02 0.04 -0.05 -0.04 1.64 1.60 1s2iA1 LEU 148 HB3 0.15 -0.01 -0.05 -0.04 1.64 1.70 1s2iA1 LEU 148 HG 0.22 0.16 0.04 -0.04 1.64 2.02 1s2iA1 LEU 148 HD13 0.23 -0.02 -0.05 -0.04 0.93 1.05 1s2iA1 LEU 148 HD23 0.15 -0.02 -0.10 -0.04 0.89 0.88 1s2iA1 ALA 149 H 0.04 0.41 -0.45 -0.55 8.40 7.84 1s2iA1 ALA 149 HA 0.07 0.26 0.53 -0.75 4.34 4.45 1s2iA1 ALA 149 HB3 0.00 -0.02 0.05 -0.04 1.41 1.40 1s2iA1 ASP 150 H 0.07 0.37 -0.20 -0.55 8.40 8.10 1s2iA1 ASP 150 HA 0.04 0.23 0.95 -0.75 4.63 5.10 1s2iA1 ASP 150 HB2 0.04 0.01 0.01 -0.04 2.71 2.72 1s2iA1 ASP 150 HB3 0.01 -0.05 0.06 -0.04 2.70 2.69 1s2iA1 TYR 151 H 0.13 0.27 0.06 -0.55 8.29 8.19 1s2iA1 TYR 151 HA -0.15 -0.01 0.38 -0.75 4.56 4.03 1s2iA1 TYR 151 HB2 -0.17 0.04 -0.05 -0.04 3.06 2.84 1s2iA1 TYR 151 HB3 -0.52 0.02 -0.04 -0.04 2.98 2.40 1s2iA1 TYR 151 HD2 -1.29 -0.03 -0.22 -0.04 7.15 5.57 1s2iA1 TYR 151 HE2 -0.21 0.05 -0.13 -0.04 6.85 6.52 1s2iA1 ASN 152 H -0.73 0.15 0.15 -0.55 8.53 7.54 1s2iA1 ASN 152 HA -0.16 0.14 0.76 -0.75 4.76 4.75 1s2iA1 ASN 152 HB2 -0.18 0.12 0.13 -0.04 2.88 2.91 1s2iA1 ASN 152 HB3 -0.35 0.01 0.25 -0.04 2.79 2.66 1s2iA1 ASN 152 HD21 -0.07 0.12 -0.01 -0.04 7.03 7.03 1s2iA1 ASN 152 HD22 -0.13 0.05 0.04 -0.04 7.74 7.65 1s2iA1 PHE 153 H 0.09 0.32 0.10 -0.55 8.34 8.29 1s2iA1 PHE 153 HA 0.10 0.10 0.46 -0.75 4.62 4.53 1s2iA1 PHE 153 HB2 0.07 0.06 -0.09 -0.04 3.15 3.15 1s2iA1 PHE 153 HB3 0.09 -0.03 0.03 -0.04 3.06 3.11 1s2iA1 PHE 153 HD2 0.17 0.04 -0.11 -0.04 7.28 7.33 1s2iA1 PHE 153 HE2 0.09 0.11 -0.10 -0.04 7.38 7.44 1s2iA1 PHE 153 HZ 0.02 -0.05 -0.10 -0.04 7.32 7.15 1s2iA1 ASN 154 H 0.02 0.03 -0.26 -0.55 8.53 7.78 1s2iA1 ASN 154 HA 0.07 0.08 0.59 -0.75 4.76 4.75 1s2iA1 ASN 154 HB2 -0.00 0.00 0.09 -0.04 2.88 2.93 1s2iA1 ASN 154 HB3 0.02 0.08 0.12 -0.04 2.79 2.97 1s2iA1 ASN 154 HD21 0.04 0.07 0.11 -0.04 7.03 7.20 1s2iA1 ASN 154 HD22 0.01 -0.01 0.10 -0.04 7.74 7.80 1s2iA1 GLU 155 H -0.06 0.03 -0.25 -0.55 8.60 7.77 1s2iA1 GLU 155 HA 0.01 0.27 0.85 -0.75 4.29 4.67 1s2iA1 CYS 156 H -0.11 0.16 0.13 -0.55 8.50 8.14 1s2iA1 CYS 156 HA -0.19 0.02 0.29 -0.75 4.58 3.95 1s2iA1 CYS 156 HB2 0.14 0.11 -0.07 -0.04 2.97 3.10 1s2iA1 CYS 156 HB3 0.29 -0.06 -0.03 -0.04 2.97 3.12 1s2iA1 PRO 157 HA -0.00 0.02 0.39 -0.51 4.44 4.34 1s2iA1 PRO 157 HB2 -0.02 -0.00 0.02 -0.04 2.28 2.24 1s2iA1 PRO 157 HB3 -0.03 0.02 0.07 -0.04 2.02 2.03 1s2iA1 PRO 157 HG2 -0.21 -0.03 0.06 -0.04 2.03 1.81 1s2iA1 PRO 157 HG3 -0.13 0.05 0.00 -0.04 2.03 1.91 1s2iA1 PRO 157 HD2 -0.80 0.01 0.12 -0.04 3.68 2.96 1s2iA1 PRO 157 HD3 -0.38 0.10 0.08 -0.04 3.65 3.41 1s2iA1 SER 158 H 0.03 0.04 0.21 -0.55 8.46 8.19 1s2iA1 SER 158 HA 0.07 0.13 0.43 -0.75 4.49 4.37 1s2iA1 SER 158 HB2 0.03 0.04 0.17 -0.04 3.95 4.15 1s2iA1 SER 158 HB3 0.03 -0.08 0.20 -0.04 3.93 4.03 1s2iA1 ASN 159 H 0.04 0.76 0.34 -0.55 8.53 9.12 1s2iA1 ASN 159 HA 0.03 0.07 0.61 -0.75 4.76 4.71 1s2iA1 ASN 159 HB2 0.06 0.12 -0.15 -0.04 2.88 2.87 1s2iA1 ASN 159 HB3 0.03 -0.22 0.24 -0.04 2.79 2.80 1s2iA1 ASN 159 HD21 0.03 -0.10 0.06 -0.04 7.03 6.98 1s2iA1 ASN 159 HD22 0.02 0.20 0.17 -0.04 7.74 8.09 1s2iA1 PRO 160 HA -0.00 0.10 0.37 -0.51 4.44 4.40 1s2iA1 PRO 160 HB2 0.01 -0.04 -0.02 -0.04 2.28 2.19 1s2iA1 PRO 160 HB3 0.00 0.06 0.09 -0.04 2.02 2.14 1s2iA1 PRO 160 HG2 0.01 -0.01 0.06 -0.04 2.03 2.05 1s2iA1 PRO 160 HG3 0.01 0.11 0.10 -0.04 2.03 2.21 1s2iA1 PRO 160 HD2 0.02 0.07 0.10 -0.04 3.68 3.83 1s2iA1 PRO 160 HD3 0.02 0.12 -0.04 -0.04 3.65 3.72 1s2iA1 VAL 161 H -0.02 0.25 0.15 -0.55 8.24 8.08 1s2iA1 VAL 161 HA 0.03 0.04 0.53 -0.75 4.13 3.97 1s2iA1 VAL 161 HB -0.05 0.13 0.16 -0.04 2.12 2.32 1s2iA1 VAL 161 HG13 -0.08 -0.05 -0.18 -0.04 0.97 0.62 1s2iA1 VAL 161 HG23 -0.11 -0.00 0.00 -0.04 0.95 0.80 1s2iA1 ARG 162 H 0.14 0.27 0.23 -0.55 8.46 8.54 1s2iA1 ARG 162 HA 0.08 0.11 0.67 -0.75 4.34 4.45 1s2iA1 ARG 162 HB2 0.05 0.06 -0.04 -0.04 1.90 1.92 1s2iA1 ARG 162 HB3 0.04 -0.06 0.01 -0.04 1.80 1.75 1s2iA1 ARG 162 HG2 0.03 -0.06 -0.00 -0.04 1.67 1.59 1s2iA1 ARG 162 HG3 0.03 0.22 -0.50 -0.04 1.67 1.39 1s2iA1 ARG 162 HD2 0.02 -0.06 -0.07 -0.04 3.22 3.07 1s2iA1 ARG 162 HD3 0.02 -0.02 -0.09 -0.04 3.22 3.09 1s2iA1 GLY 163 H 0.05 0.18 0.11 -0.55 8.43 8.22 1s2iA1 GLY 163 HA2 -0.02 0.01 0.30 -0.51 4.01 3.79 1s2iA1 GLY 163 HA3 -0.05 0.11 0.50 -0.51 4.01 4.06 1s2iA1 TYR 164 H 0.18 0.08 -0.41 -0.55 8.29 7.59 1s2iA1 TYR 164 HA 0.03 0.27 0.76 -0.75 4.56 4.87 1s2iA1 TYR 164 HB2 0.00 -0.04 -0.19 -0.04 3.06 2.79 1s2iA1 TYR 164 HB3 0.02 0.04 -0.29 -0.04 2.98 2.71 1s2iA1 TYR 164 HD2 0.03 0.04 -0.36 -0.04 7.15 6.82 1s2iA1 TYR 164 HE2 0.02 -0.02 -0.07 -0.04 6.85 6.74 1s2iA1 GLY 165 H 0.12 0.58 0.27 -0.55 8.43 8.85 1s2iA1 GLY 165 HA2 0.08 0.06 0.56 -0.51 4.01 4.20 1s2iA1 GLY 165 HA3 0.10 0.03 0.30 -0.51 4.01 3.93 1s2iA1 ILE 166 H 0.07 0.14 0.15 -0.55 8.25 8.07 1s2iA1 ILE 166 HA 0.03 0.35 1.06 -0.75 4.18 4.87 1s2iA1 ILE 166 HB 0.03 -0.02 0.09 -0.04 1.89 1.95 1s2iA1 ILE 166 HG12 0.04 0.01 -0.05 -0.04 1.49 1.46 1s2iA1 ILE 166 HG13 0.01 0.01 -0.03 -0.04 1.21 1.16 1s2iA1 ILE 166 HG23 -0.05 -0.01 -0.10 -0.04 0.93 0.73 1s2iA1 ILE 166 HD13 0.01 0.02 -0.25 -0.04 0.88 0.62 1s2iA1 TYR 167 H -0.21 0.57 0.13 -0.55 8.29 8.22 1s2iA1 TYR 167 HA 0.02 0.23 0.55 -0.75 4.56 4.61 1s2iA1 TYR 167 HB2 0.02 0.03 0.03 -0.04 3.06 3.10 1s2iA1 TYR 167 HB3 0.03 0.08 -0.21 -0.04 2.98 2.83 1s2iA1 TYR 167 HD2 0.04 0.03 -0.10 -0.04 7.15 7.08 1s2iA1 TYR 167 HE2 0.05 0.03 -0.22 -0.04 6.85 6.66