============================================================================= 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. HIS 1 0.900 -5.481 3.838 26.530 -99.200 -91.000 HIS 5 0.900 5.309 8.051 22.718 -99.200 -91.000 TYR 28 0.840 22.253 -9.933 30.349 -99.200 -91.000 PHE 33 1.000 19.317 -11.888 35.813 -99.200 -91.000 TYR 40 0.840 5.612 -4.876 27.731 -99.200 -91.000 PHE 49 1.000 11.903 -8.403 25.796 -99.200 -91.000 TYR 53 0.840 13.590 -13.023 40.013 -99.200 -91.000 TYR 73 0.840 9.415 4.855 26.071 -99.200 -91.000 TYR 81 0.840 0.098 -0.127 28.799 -99.200 -91.000 PHE 121 1.000 6.102 21.257 42.187 -99.200 -91.000 PHE 124 1.000 7.625 26.911 46.165 -99.200 -91.000 PHE 126 1.000 9.143 17.817 43.699 -99.200 -91.000 PHE 132 1.000 13.779 4.172 54.495 -99.200 -91.000 TYR 139 0.840 22.651 0.040 53.184 -99.200 -91.000 HIS 148 0.900 33.131 -2.621 46.107 -99.200 -91.000 PHE 160 1.000 27.398 10.823 27.579 -99.200 -91.000 TYR 161 0.840 29.192 13.603 24.092 -99.200 -91.000 TYR 174 0.840 28.121 22.966 48.295 -99.200 -91.000 TYR 187 0.840 14.345 8.461 42.739 -99.200 -91.000 TYR 193 0.840 0.891 10.428 37.223 -99.200 -91.000 HIS 206 0.900 35.937 10.349 39.641 -99.200 -91.000 PHE 208 1.000 34.980 16.491 37.752 -99.200 -91.000 PHE 222 1.000 22.982 -5.096 33.811 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xe3A1 HIS 0 HA -0.03 -0.10 0.24 -0.75 4.63 3.98 1xe3A1 HIS 0 HB2 -0.05 -0.05 0.06 -0.04 3.26 3.18 1xe3A1 HIS 0 HB3 -0.09 -0.01 0.07 -0.04 3.20 3.14 1xe3A1 HIS 0 HD2 -0.21 0.09 -0.09 -0.04 6.97 6.72 1xe3A1 HIS 0 HE1 -0.07 -0.09 -0.06 -0.04 7.75 7.48 1xe3A1 MET 1 H -0.24 0.11 0.15 -0.55 8.47 7.94 1xe3A1 MET 1 HA -0.26 0.19 0.61 -0.75 4.52 4.30 1xe3A1 MET 1 HB2 -0.00 0.25 0.19 -0.04 2.15 2.55 1xe3A1 MET 1 HB3 0.03 0.24 0.03 -0.04 2.03 2.29 1xe3A1 MET 1 HG2 -0.06 -0.09 -0.01 -0.04 2.63 2.43 1xe3A1 MET 1 HG3 -0.05 -0.02 -0.03 -0.04 2.56 2.42 1xe3A1 MET 1 HE3 0.01 0.02 -0.18 -0.04 2.10 1.91 1xe3A1 SER 2 H -0.08 0.15 0.11 -0.55 8.46 8.09 1xe3A1 SER 2 HA -0.14 0.13 0.63 -0.75 4.49 4.36 1xe3A1 SER 2 HB2 0.05 -0.12 0.16 -0.04 3.95 4.00 1xe3A1 SER 2 HB3 -0.04 0.12 0.10 -0.04 3.93 4.07 1xe3A1 VAL 3 H -0.02 0.12 0.13 -0.55 8.24 7.92 1xe3A1 VAL 3 HA -0.12 0.21 0.39 -0.75 4.13 3.86 1xe3A1 VAL 3 HB -0.14 0.05 0.08 -0.04 2.12 2.07 1xe3A1 VAL 3 HG13 -0.03 0.00 0.07 -0.04 0.97 0.97 1xe3A1 VAL 3 HG23 -0.69 -0.01 -0.10 -0.04 0.95 0.11 1xe3A1 HIS 4 H 0.06 0.02 -0.21 -0.55 8.41 7.73 1xe3A1 HIS 4 HA -0.00 0.21 0.70 -0.75 4.63 4.79 1xe3A1 HIS 4 HB2 -0.20 0.00 -0.08 -0.04 3.26 2.94 1xe3A1 HIS 4 HB3 -0.13 0.02 0.03 -0.04 3.20 3.08 1xe3A1 HIS 4 HD2 -0.07 0.00 -0.07 -0.04 6.97 6.79 1xe3A1 HIS 4 HE1 -0.07 0.02 -0.04 -0.04 7.75 7.61 1xe3A1 ILE 5 H 0.10 0.21 -0.33 -0.55 8.25 7.68 1xe3A1 ILE 5 HA 0.13 0.12 0.82 -0.75 4.18 4.50 1xe3A1 ILE 5 HB 0.23 -0.02 0.02 -0.04 1.89 2.08 1xe3A1 ILE 5 HG12 0.27 0.12 -0.11 -0.04 1.49 1.74 1xe3A1 ILE 5 HG13 0.28 -0.17 -0.56 -0.04 1.21 0.71 1xe3A1 ILE 5 HG23 -0.03 -0.05 -0.10 -0.04 0.93 0.71 1xe3A1 ILE 5 HD13 0.24 0.00 -0.12 -0.04 0.88 0.97 1xe3A1 GLU 6 H 0.07 0.06 0.13 -0.55 8.60 8.31 1xe3A1 GLU 6 HA 0.04 0.24 0.52 -0.75 4.29 4.33 1xe3A1 GLU 6 HB2 0.02 0.06 0.14 -0.04 2.09 2.26 1xe3A1 GLU 6 HB3 0.02 -0.07 0.03 -0.04 1.99 1.94 1xe3A1 GLU 6 HG2 0.03 -0.13 0.18 -0.04 2.34 2.38 1xe3A1 GLU 6 HG3 0.03 0.20 -0.13 -0.04 2.34 2.39 1xe3A1 ALA 7 H 0.01 -0.10 -0.36 -0.55 8.40 7.40 1xe3A1 ALA 7 HA 0.01 0.07 0.50 -0.75 4.34 4.16 1xe3A1 ALA 7 HB3 -0.50 -0.01 -0.06 -0.04 1.41 0.80 1xe3A1 LYS 8 H 0.01 0.04 0.19 -0.55 8.42 8.11 1xe3A1 LYS 8 HA 0.06 0.17 0.68 -0.75 4.32 4.47 1xe3A1 LYS 8 HB2 0.02 -0.08 0.06 -0.04 1.87 1.83 1xe3A1 LYS 8 HB3 0.03 0.10 0.07 -0.04 1.79 1.95 1xe3A1 LYS 8 HG2 0.03 0.06 0.06 -0.04 1.46 1.56 1xe3A1 LYS 8 HG3 0.02 -0.04 0.09 -0.04 1.46 1.48 1xe3A1 LYS 8 HD2 0.02 0.04 0.03 -0.04 1.69 1.75 1xe3A1 LYS 8 HD3 0.02 -0.02 0.02 -0.04 1.68 1.66 1xe3A1 LYS 8 HE2 0.02 -0.02 0.01 -0.04 2.99 2.97 1xe3A1 LYS 8 HE3 0.02 0.01 0.00 -0.04 2.99 2.98 1xe3A1 GLN 9 H 0.07 0.20 0.17 -0.55 8.47 8.37 1xe3A1 GLN 9 HA 0.15 0.08 0.50 -0.75 4.36 4.34 1xe3A1 GLN 9 HB2 0.04 -0.07 0.17 -0.04 2.15 2.25 1xe3A1 GLN 9 HB3 0.03 -0.00 0.06 -0.04 2.02 2.06 1xe3A1 GLN 9 HG2 0.03 0.23 0.22 -0.04 2.40 2.84 1xe3A1 GLN 9 HG3 0.03 -0.05 0.11 -0.04 2.39 2.43 1xe3A1 GLN 9 HE21 -0.47 0.34 0.07 -0.04 6.97 6.87 1xe3A1 GLN 9 HE22 -0.21 0.32 0.07 -0.04 7.69 7.83 1xe3A1 GLY 10 H 0.10 0.20 0.17 -0.55 8.43 8.36 1xe3A1 GLY 10 HA2 0.02 0.07 0.33 -0.51 4.01 3.92 1xe3A1 GLY 10 HA3 0.02 0.10 0.50 -0.51 4.01 4.12 1xe3A1 GLU 11 H -0.02 0.52 -0.42 -0.55 8.60 8.13 1xe3A1 GLU 11 HA -0.02 0.06 0.40 -0.75 4.29 3.97 1xe3A1 GLU 11 HB2 -0.12 0.27 0.10 -0.04 2.09 2.30 1xe3A1 GLU 11 HB3 -0.15 -0.10 -0.07 -0.04 1.99 1.63 1xe3A1 GLU 11 HG2 0.02 -0.00 0.03 -0.04 2.34 2.34 1xe3A1 GLU 11 HG3 0.00 0.06 -0.03 -0.04 2.34 2.33 1xe3A1 ILE 12 H -0.19 0.12 -0.26 -0.55 8.25 7.38 1xe3A1 ILE 12 HA -0.26 0.04 0.71 -0.75 4.18 3.91 1xe3A1 ILE 12 HB -0.28 0.07 0.03 -0.04 1.89 1.67 1xe3A1 ILE 12 HG12 -1.86 -0.02 -0.19 -0.04 1.49 -0.62 1xe3A1 ILE 12 HG13 -0.96 -0.04 -0.16 -0.04 1.21 0.01 1xe3A1 ILE 12 HG23 -0.15 0.06 -0.15 -0.04 0.93 0.66 1xe3A1 ILE 12 HD13 -1.02 -0.01 -0.11 -0.04 0.88 -0.31 1xe3A1 ALA 13 H -0.01 0.05 0.05 -0.55 8.40 7.95 1xe3A1 ALA 13 HA 0.01 0.11 0.43 -0.75 4.34 4.14 1xe3A1 ALA 13 HB3 0.03 0.01 -0.02 -0.04 1.41 1.40 1xe3A1 GLU 14 H 0.02 0.14 0.17 -0.55 8.60 8.38 1xe3A1 GLU 14 HA 0.02 0.21 0.51 -0.75 4.29 4.28 1xe3A1 GLU 14 HB2 0.02 -0.01 0.17 -0.04 2.09 2.23 1xe3A1 GLU 14 HB3 0.02 -0.09 0.14 -0.04 1.99 2.02 1xe3A1 GLU 14 HG2 0.02 0.31 0.15 -0.04 2.34 2.78 1xe3A1 GLU 14 HG3 0.02 -0.02 0.10 -0.04 2.34 2.40 1xe3A1 SER 15 H 0.02 0.10 -0.17 -0.55 8.46 7.87 1xe3A1 SER 15 HA 0.02 0.22 1.01 -0.75 4.49 4.99 1xe3A1 SER 15 HB2 0.02 0.07 0.17 -0.04 3.95 4.18 1xe3A1 SER 15 HB3 0.01 0.03 0.05 -0.04 3.93 3.98 1xe3A1 ILE 16 H 0.02 0.58 0.33 -0.55 8.25 8.63 1xe3A1 ILE 16 HA 0.03 0.24 0.97 -0.75 4.18 4.66 1xe3A1 ILE 16 HB 0.04 0.09 -0.41 -0.04 1.89 1.56 1xe3A1 ILE 16 HG12 0.05 0.10 -0.17 -0.04 1.49 1.43 1xe3A1 ILE 16 HG13 0.07 -0.08 -0.25 -0.04 1.21 0.91 1xe3A1 ILE 16 HG23 0.05 0.00 -0.16 -0.04 0.93 0.78 1xe3A1 ILE 16 HD13 0.08 -0.01 -0.16 -0.04 0.88 0.74 1xe3A1 LEU 17 H 0.01 0.66 0.39 -0.55 8.37 8.88 1xe3A1 LEU 17 HA -0.00 0.24 1.03 -0.75 4.35 4.87 1xe3A1 LEU 17 HB2 -0.04 -0.05 0.14 -0.04 1.64 1.65 1xe3A1 LEU 17 HB3 -0.03 -0.06 0.04 -0.04 1.64 1.55 1xe3A1 LEU 17 HG -0.11 0.07 -0.05 -0.04 1.64 1.52 1xe3A1 LEU 17 HD13 -0.19 0.00 -0.04 -0.04 0.93 0.66 1xe3A1 LEU 17 HD23 -0.07 -0.00 -0.32 -0.04 0.89 0.45 1xe3A1 LEU 18 H 0.02 0.57 0.17 -0.55 8.37 8.58 1xe3A1 LEU 18 HA 0.01 0.42 0.90 -0.75 4.35 4.92 1xe3A1 LEU 18 HB2 0.03 -0.09 0.01 -0.04 1.64 1.55 1xe3A1 LEU 18 HB3 0.02 -0.08 0.05 -0.04 1.64 1.59 1xe3A1 LEU 18 HG 0.04 0.01 -0.50 -0.04 1.64 1.15 1xe3A1 LEU 18 HD13 0.06 -0.02 -0.19 -0.04 0.93 0.74 1xe3A1 LEU 18 HD23 0.03 0.05 -0.15 -0.04 0.89 0.78 1xe3A1 PRO 19 HA 0.05 0.40 0.60 -0.51 4.44 4.98 1xe3A1 PRO 19 HB2 0.12 -0.06 -0.02 -0.04 2.28 2.29 1xe3A1 PRO 19 HB3 0.11 0.05 -0.04 -0.04 2.02 2.10 1xe3A1 PRO 19 HG2 0.05 -0.00 -0.32 -0.04 2.03 1.71 1xe3A1 PRO 19 HG3 0.06 0.05 -0.23 -0.04 2.03 1.86 1xe3A1 PRO 19 HD2 0.01 0.30 -0.19 -0.04 3.68 3.77 1xe3A1 PRO 19 HD3 0.02 0.18 -0.35 -0.04 3.65 3.46 1xe3A1 GLY 20 H -0.01 0.11 -0.44 -0.55 8.43 7.54 1xe3A1 GLY 20 HA2 -0.03 0.04 0.29 -0.51 4.01 3.79 1xe3A1 GLY 20 HA3 -0.03 0.00 0.56 -0.51 4.01 4.03 1xe3A1 ASP 21 H -0.04 0.16 0.24 -0.55 8.40 8.21 1xe3A1 ASP 21 HA -0.03 0.16 0.54 -0.75 4.63 4.53 1xe3A1 ASP 21 HB2 -0.05 0.05 0.19 -0.04 2.71 2.85 1xe3A1 ASP 21 HB3 -0.04 0.02 0.20 -0.04 2.70 2.84 1xe3A1 PRO 22 HA 0.01 0.11 0.54 -0.51 4.44 4.59 1xe3A1 PRO 22 HB2 0.01 0.05 0.13 -0.04 2.28 2.44 1xe3A1 PRO 22 HB3 -0.04 0.00 0.30 -0.04 2.02 2.25 1xe3A1 PRO 22 HG2 -0.00 -0.06 0.16 -0.04 2.03 2.09 1xe3A1 PRO 22 HG3 -0.02 0.20 0.15 -0.04 2.03 2.31 1xe3A1 PRO 22 HD2 -0.03 0.01 0.30 -0.04 3.68 3.92 1xe3A1 PRO 22 HD3 -0.04 0.27 0.22 -0.04 3.65 4.06 1xe3A1 LEU 23 H 0.02 0.12 -0.22 -0.55 8.37 7.74 1xe3A1 LEU 23 HA 0.07 0.13 0.56 -0.75 4.35 4.36 1xe3A1 LEU 23 HB2 0.01 -0.01 0.01 -0.04 1.64 1.61 1xe3A1 LEU 23 HB3 0.03 0.05 0.07 -0.04 1.64 1.75 1xe3A1 LEU 23 HG 0.01 -0.04 0.05 -0.04 1.64 1.62 1xe3A1 LEU 23 HD13 0.00 0.01 0.02 -0.04 0.93 0.92 1xe3A1 LEU 23 HD23 0.04 0.02 -0.03 -0.04 0.89 0.88 1xe3A1 ARG 24 H 0.03 0.23 -0.29 -0.55 8.46 7.88 1xe3A1 ARG 24 HA 0.16 0.09 0.67 -0.75 4.34 4.51 1xe3A1 ARG 24 HB2 0.03 0.18 0.08 -0.04 1.90 2.15 1xe3A1 ARG 24 HB3 0.17 0.04 -0.07 -0.04 1.80 1.90 1xe3A1 ARG 24 HG2 -0.10 0.01 0.03 -0.04 1.67 1.58 1xe3A1 ARG 24 HG3 -0.06 -0.09 -0.01 -0.04 1.67 1.47 1xe3A1 ARG 24 HD2 -0.22 -0.07 0.05 -0.04 3.22 2.94 1xe3A1 ARG 24 HD3 -0.09 -0.11 0.14 -0.04 3.22 3.13 1xe3A1 ALA 25 H 0.08 0.36 -0.19 -0.55 8.40 8.10 1xe3A1 ALA 25 HA 0.06 0.05 0.40 -0.75 4.34 4.09 1xe3A1 ALA 25 HB3 0.14 0.08 -0.10 -0.04 1.41 1.49 1xe3A1 LYS 26 H 0.11 0.39 -0.23 -0.55 8.42 8.14 1xe3A1 LYS 26 HA -0.76 0.04 0.38 -0.75 4.32 3.23 1xe3A1 LYS 26 HB2 0.18 0.04 0.10 -0.04 1.87 2.15 1xe3A1 LYS 26 HB3 0.06 0.08 0.12 -0.04 1.79 2.00 1xe3A1 LYS 26 HG2 -0.06 -0.00 -0.19 -0.04 1.46 1.17 1xe3A1 LYS 26 HG3 0.03 -0.00 -0.01 -0.04 1.46 1.43 1xe3A1 LYS 26 HD2 0.09 -0.02 -0.01 -0.04 1.69 1.72 1xe3A1 LYS 26 HD3 0.06 0.01 -0.02 -0.04 1.68 1.69 1xe3A1 LYS 26 HE2 0.04 -0.01 -0.02 -0.04 2.99 2.96 1xe3A1 LYS 26 HE3 0.02 0.01 -0.05 -0.04 2.99 2.94 1xe3A1 TYR 27 H 0.15 0.38 -0.30 -0.55 8.29 7.96 1xe3A1 TYR 27 HA -0.02 0.02 0.38 -0.75 4.56 4.19 1xe3A1 TYR 27 HB2 0.05 -0.00 0.13 -0.04 3.06 3.19 1xe3A1 TYR 27 HB3 0.09 0.06 0.18 -0.04 2.98 3.28 1xe3A1 TYR 27 HD2 0.11 0.02 -0.08 -0.04 7.15 7.17 1xe3A1 TYR 27 HE2 0.04 0.00 -0.07 -0.04 6.85 6.78 1xe3A1 ILE 28 H 0.08 0.51 -0.31 -0.55 8.25 7.99 1xe3A1 ILE 28 HA -0.07 0.01 0.36 -0.75 4.18 3.73 1xe3A1 ILE 28 HB -0.04 0.09 0.11 -0.04 1.89 2.01 1xe3A1 ILE 28 HG12 -0.12 -0.05 -0.03 -0.04 1.49 1.25 1xe3A1 ILE 28 HG13 0.22 0.26 0.04 -0.04 1.21 1.69 1xe3A1 ILE 28 HG23 -0.22 -0.01 -0.18 -0.04 0.93 0.47 1xe3A1 ILE 28 HD13 0.01 -0.03 -0.09 -0.04 0.88 0.73 1xe3A1 ALA 29 H -0.26 0.52 -0.16 -0.55 8.40 7.94 1xe3A1 ALA 29 HA -0.14 0.01 0.29 -0.75 4.34 3.75 1xe3A1 ALA 29 HB3 -0.61 0.00 0.01 -0.04 1.41 0.76 1xe3A1 GLU 30 H -0.28 0.56 -0.11 -0.55 8.60 8.23 1xe3A1 GLU 30 HA -0.14 0.04 0.40 -0.75 4.29 3.84 1xe3A1 GLU 30 HB2 -0.16 0.04 0.09 -0.04 2.09 2.02 1xe3A1 GLU 30 HB3 -0.11 -0.05 -0.02 -0.04 1.99 1.78 1xe3A1 GLU 30 HG2 -0.12 -0.04 -0.00 -0.04 2.34 2.14 1xe3A1 GLU 30 HG3 -0.25 0.11 0.06 -0.04 2.34 2.22 1xe3A1 THR 31 H -0.27 0.47 -0.18 -0.55 8.28 7.74 1xe3A1 THR 31 HA -0.26 0.04 0.50 -0.75 4.39 3.92 1xe3A1 THR 31 HB -0.43 0.03 0.09 -0.04 4.32 3.97 1xe3A1 THR 31 HG23 -0.61 -0.03 -0.06 -0.04 1.22 0.48 1xe3A1 PHE 32 H 0.03 0.51 -0.06 -0.55 8.34 8.28 1xe3A1 PHE 32 HA -0.05 0.12 0.65 -0.75 4.62 4.58 1xe3A1 PHE 32 HB2 -0.18 0.18 0.06 -0.04 3.15 3.17 1xe3A1 PHE 32 HB3 -0.11 -0.06 -0.04 -0.04 3.06 2.81 1xe3A1 PHE 32 HD2 -0.18 0.05 0.00 -0.04 7.28 7.11 1xe3A1 PHE 32 HE2 -0.14 -0.02 -0.04 -0.04 7.38 7.13 1xe3A1 PHE 32 HZ -0.12 -0.05 0.03 -0.04 7.32 7.14 1xe3A1 LEU 33 H 0.01 0.35 -0.03 -0.55 8.37 8.15 1xe3A1 LEU 33 HA 0.12 0.21 0.63 -0.75 4.35 4.56 1xe3A1 LEU 33 HB2 -0.02 0.15 0.15 -0.04 1.64 1.88 1xe3A1 LEU 33 HB3 0.03 -0.05 -0.07 -0.04 1.64 1.51 1xe3A1 LEU 33 HG 0.05 -0.02 -0.29 -0.04 1.64 1.34 1xe3A1 LEU 33 HD13 0.03 0.01 -0.37 -0.04 0.93 0.56 1xe3A1 LEU 33 HD23 -0.02 -0.03 -0.24 -0.04 0.89 0.56 1xe3A1 GLU 34 H 0.06 0.67 0.38 -0.55 8.60 9.16 1xe3A1 GLU 34 HA 0.00 0.19 0.92 -0.75 4.29 4.64 1xe3A1 GLU 34 HB2 0.02 -0.05 0.04 -0.04 2.09 2.06 1xe3A1 GLU 34 HB3 0.01 -0.06 0.11 -0.04 1.99 2.01 1xe3A1 GLU 34 HG2 0.02 0.10 -0.01 -0.04 2.34 2.40 1xe3A1 GLU 34 HG3 -0.00 -0.07 0.01 -0.04 2.34 2.23 1xe3A1 ASP 35 H 0.01 0.14 0.15 -0.55 8.40 8.16 1xe3A1 ASP 35 HA 0.02 0.02 0.35 -0.75 4.63 4.27 1xe3A1 ASP 35 HB2 0.03 0.08 -0.08 -0.04 2.71 2.69 1xe3A1 ASP 35 HB3 0.02 0.03 0.12 -0.04 2.70 2.83 1xe3A1 VAL 36 H 0.03 0.03 -0.09 -0.55 8.24 7.65 1xe3A1 VAL 36 HA 0.07 0.40 0.85 -0.75 4.13 4.70 1xe3A1 VAL 36 HB 0.06 0.00 -0.17 -0.04 2.12 1.97 1xe3A1 VAL 36 HG13 -0.02 0.02 -0.31 -0.04 0.97 0.61 1xe3A1 VAL 36 HG23 0.09 -0.03 -0.28 -0.04 0.95 0.68 1xe3A1 THR 37 H 0.12 0.75 0.45 -0.55 8.28 9.05 1xe3A1 THR 37 HA 0.08 0.12 0.84 -0.75 4.39 4.67 1xe3A1 THR 37 HB 0.10 0.02 0.18 -0.04 4.32 4.58 1xe3A1 THR 37 HG23 0.05 -0.03 -0.21 -0.04 1.22 0.99 1xe3A1 CYS 38 H 0.02 0.19 0.11 -0.55 8.50 8.27 1xe3A1 CYS 38 HA -0.53 0.22 1.07 -0.75 4.58 4.59 1xe3A1 CYS 38 HB2 -0.13 -0.00 0.05 -0.04 2.97 2.85 1xe3A1 CYS 38 HB3 -0.12 -0.01 0.16 -0.04 2.97 2.96 1xe3A1 TYR 39 H -0.66 0.52 0.27 -0.55 8.29 7.86 1xe3A1 TYR 39 HA -0.08 0.18 0.62 -0.75 4.56 4.52 1xe3A1 TYR 39 HB2 -0.10 -0.07 0.05 -0.04 3.06 2.90 1xe3A1 TYR 39 HB3 -0.07 0.06 -0.08 -0.04 2.98 2.85 1xe3A1 TYR 39 HD2 -0.11 -0.02 -0.40 -0.04 7.15 6.58 1xe3A1 TYR 39 HE2 -0.09 0.07 -0.22 -0.04 6.85 6.57 1xe3A1 ASN 40 H -0.48 0.29 0.06 -0.55 8.53 7.85 1xe3A1 ASN 40 HA -0.02 0.08 0.65 -0.75 4.76 4.71 1xe3A1 ASN 40 HB2 0.18 0.01 -0.13 -0.04 2.88 2.90 1xe3A1 ASN 40 HB3 -0.17 0.06 0.09 -0.04 2.79 2.72 1xe3A1 ASN 40 HD21 0.09 0.16 0.04 -0.04 7.03 7.28 1xe3A1 ASN 40 HD22 -0.02 0.42 -0.03 -0.04 7.74 8.07 1xe3A1 ASN 41 H -0.04 0.11 0.07 -0.55 8.53 8.12 1xe3A1 ASN 41 HA -0.09 0.16 0.26 -0.75 4.76 4.33 1xe3A1 ASN 41 HB2 -0.09 0.08 -0.05 -0.04 2.88 2.78 1xe3A1 ASN 41 HB3 -0.04 0.03 -0.02 -0.04 2.79 2.72 1xe3A1 ASN 41 HD21 -0.01 0.00 0.02 -0.04 7.03 7.00 1xe3A1 ASN 41 HD22 -0.02 0.04 -0.03 -0.04 7.74 7.69 1xe3A1 VAL 42 H 0.01 0.02 0.08 -0.55 8.24 7.80 1xe3A1 VAL 42 HA 0.02 0.04 0.53 -0.75 4.13 3.96 1xe3A1 VAL 42 HB 0.02 0.02 0.08 -0.04 2.12 2.21 1xe3A1 VAL 42 HG13 0.04 0.01 -0.04 -0.04 0.97 0.94 1xe3A1 VAL 42 HG23 0.07 0.08 -0.09 -0.04 0.95 0.97 1xe3A1 ARG 43 H 0.03 0.14 0.21 -0.55 8.46 8.29 1xe3A1 ARG 43 HA 0.04 0.03 0.33 -0.75 4.34 3.99 1xe3A1 ARG 43 HB2 0.13 0.16 0.07 -0.04 1.90 2.21 1xe3A1 ARG 43 HB3 0.08 -0.02 0.19 -0.04 1.80 2.00 1xe3A1 ARG 43 HG2 0.07 0.01 0.03 -0.04 1.67 1.74 1xe3A1 ARG 43 HG3 0.10 -0.04 -0.21 -0.04 1.67 1.48 1xe3A1 ARG 43 HD2 0.21 0.05 -0.07 -0.04 3.22 3.37 1xe3A1 ARG 43 HD3 0.12 -0.04 -0.01 -0.04 3.22 3.25 1xe3A1 GLY 44 H 0.01 0.48 -0.22 -0.55 8.43 8.15 1xe3A1 GLY 44 HA2 -0.02 0.04 0.21 -0.51 4.01 3.74 1xe3A1 GLY 44 HA3 -0.00 -0.00 0.42 -0.51 4.01 3.92 1xe3A1 MET 45 H 0.01 0.52 -0.67 -0.55 8.47 7.79 1xe3A1 MET 45 HA -0.06 0.03 0.64 -0.75 4.52 4.37 1xe3A1 MET 45 HB2 0.05 -0.01 -0.06 -0.04 2.15 2.10 1xe3A1 MET 45 HB3 0.01 0.06 0.10 -0.04 2.03 2.16 1xe3A1 MET 45 HG2 -0.69 -0.10 -0.15 -0.04 2.63 1.65 1xe3A1 MET 45 HG3 -0.36 0.22 -0.19 -0.04 2.56 2.19 1xe3A1 MET 45 HE3 0.01 -0.04 -0.21 -0.04 2.10 1.82 1xe3A1 LEU 46 H -0.06 0.21 -0.01 -0.55 8.37 7.96 1xe3A1 LEU 46 HA -0.28 0.24 0.26 -0.75 4.35 3.82 1xe3A1 LEU 46 HB2 0.06 -0.01 0.14 -0.04 1.64 1.79 1xe3A1 LEU 46 HB3 -0.32 0.02 0.02 -0.04 1.64 1.32 1xe3A1 LEU 46 HG -0.03 0.08 -0.01 -0.04 1.64 1.64 1xe3A1 LEU 46 HD13 0.14 -0.02 -0.06 -0.04 0.93 0.95 1xe3A1 LEU 46 HD23 -0.12 0.02 0.02 -0.04 0.89 0.76 1xe3A1 GLY 47 H -0.68 0.31 0.35 -0.55 8.43 7.87 1xe3A1 GLY 47 HA2 -0.30 0.28 0.96 -0.51 4.01 4.44 1xe3A1 GLY 47 HA3 -0.75 0.00 0.43 -0.51 4.01 3.19 1xe3A1 PHE 48 H -0.06 0.67 0.41 -0.55 8.34 8.81 1xe3A1 PHE 48 HA -0.28 0.24 1.24 -0.75 4.62 5.06 1xe3A1 PHE 48 HB2 -0.07 -0.04 0.06 -0.04 3.15 3.06 1xe3A1 PHE 48 HB3 -0.06 0.08 0.00 -0.04 3.06 3.05 1xe3A1 PHE 48 HD2 -0.09 0.08 -0.25 -0.04 7.28 6.98 1xe3A1 PHE 48 HE2 -0.06 -0.01 -0.18 -0.04 7.38 7.09 1xe3A1 PHE 48 HZ -0.05 -0.02 -0.06 -0.04 7.32 7.15 1xe3A1 THR 49 H 0.20 0.54 0.43 -0.55 8.28 8.90 1xe3A1 THR 49 HA 0.17 0.20 0.89 -0.75 4.39 4.90 1xe3A1 THR 49 HB 0.15 -0.03 0.24 -0.04 4.32 4.64 1xe3A1 THR 49 HG23 0.07 0.01 0.01 -0.04 1.22 1.27 1xe3A1 GLY 50 H 0.09 0.64 0.36 -0.55 8.43 8.97 1xe3A1 GLY 50 HA2 0.07 0.32 0.63 -0.51 4.01 4.52 1xe3A1 GLY 50 HA3 0.06 -0.04 0.27 -0.51 4.01 3.79 1xe3A1 THR 51 H 0.06 0.65 0.29 -0.55 8.28 8.73 1xe3A1 THR 51 HA 0.08 0.45 1.14 -0.75 4.39 5.30 1xe3A1 THR 51 HB 0.04 0.04 -0.29 -0.04 4.32 4.08 1xe3A1 THR 51 HG23 0.03 0.01 -0.19 -0.04 1.22 1.03 1xe3A1 TYR 52 H 0.13 0.73 0.19 -0.55 8.29 8.80 1xe3A1 TYR 52 HA 0.01 0.09 0.78 -0.75 4.56 4.70 1xe3A1 TYR 52 HB2 0.02 0.03 -0.25 -0.04 3.06 2.82 1xe3A1 TYR 52 HB3 0.01 0.09 -0.02 -0.04 2.98 3.02 1xe3A1 TYR 52 HD2 0.04 0.16 -0.10 -0.04 7.15 7.21 1xe3A1 TYR 52 HE2 0.07 0.02 -0.13 -0.04 6.85 6.77 1xe3A1 LYS 53 H -0.31 0.18 0.11 -0.55 8.42 7.84 1xe3A1 LYS 53 HA -0.18 0.01 0.33 -0.75 4.32 3.73 1xe3A1 LYS 53 HB2 -0.23 0.18 0.02 -0.04 1.87 1.80 1xe3A1 LYS 53 HB3 -0.16 0.00 0.19 -0.04 1.79 1.79 1xe3A1 LYS 53 HG2 -0.33 -0.02 0.06 -0.04 1.46 1.13 1xe3A1 LYS 53 HG3 -1.05 -0.04 -0.08 -0.04 1.46 0.24 1xe3A1 LYS 53 HD2 -0.23 0.07 -0.06 -0.04 1.69 1.43 1xe3A1 LYS 53 HD3 -0.15 -0.01 0.00 -0.04 1.68 1.48 1xe3A1 LYS 53 HE2 -0.18 -0.02 -0.00 -0.04 2.99 2.75 1xe3A1 LYS 53 HE3 -0.37 0.01 -0.03 -0.04 2.99 2.55 1xe3A1 GLY 54 H -0.04 0.03 -0.25 -0.55 8.43 7.62 1xe3A1 GLY 54 HA2 -0.01 -0.03 0.21 -0.51 4.01 3.66 1xe3A1 GLY 54 HA3 -0.02 0.06 0.26 -0.51 4.01 3.80 1xe3A1 LYS 55 H 0.03 0.35 -0.52 -0.55 8.42 7.72 1xe3A1 LYS 55 HA 0.03 0.10 0.95 -0.75 4.32 4.65 1xe3A1 LYS 55 HB2 0.09 0.11 0.05 -0.04 1.87 2.08 1xe3A1 LYS 55 HB3 0.05 0.03 0.04 -0.04 1.79 1.88 1xe3A1 LYS 55 HG2 0.02 0.15 -0.18 -0.04 1.46 1.41 1xe3A1 LYS 55 HG3 0.04 0.03 -0.00 -0.04 1.46 1.49 1xe3A1 LYS 55 HD2 0.03 -0.03 0.05 -0.04 1.69 1.69 1xe3A1 LYS 55 HD3 0.02 0.04 -0.03 -0.04 1.68 1.67 1xe3A1 LYS 55 HE2 0.01 0.03 -0.01 -0.04 2.99 2.98 1xe3A1 LYS 55 HE3 0.02 -0.00 0.01 -0.04 2.99 2.98 1xe3A1 ARG 56 H 0.04 0.10 0.17 -0.55 8.46 8.21 1xe3A1 ARG 56 HA 0.06 0.31 0.81 -0.75 4.34 4.76 1xe3A1 ARG 56 HB2 0.03 -0.05 0.15 -0.04 1.90 1.99 1xe3A1 ARG 56 HB3 0.04 0.02 0.09 -0.04 1.80 1.91 1xe3A1 ARG 56 HG2 0.03 -0.05 0.03 -0.04 1.67 1.64 1xe3A1 ARG 56 HG3 0.03 0.02 0.01 -0.04 1.67 1.69 1xe3A1 ARG 56 HD2 0.04 0.04 -0.20 -0.04 3.22 3.07 1xe3A1 ARG 56 HD3 0.03 -0.04 -0.10 -0.04 3.22 3.07 1xe3A1 VAL 57 H 0.06 0.51 0.41 -0.55 8.24 8.67 1xe3A1 VAL 57 HA 0.04 0.07 0.70 -0.75 4.13 4.19 1xe3A1 VAL 57 HB 0.05 0.17 -0.28 -0.04 2.12 2.02 1xe3A1 VAL 57 HG13 0.04 -0.01 -0.21 -0.04 0.97 0.75 1xe3A1 VAL 57 HG23 -0.02 0.01 -0.09 -0.04 0.95 0.81 1xe3A1 SER 58 H 0.04 0.55 0.38 -0.55 8.46 8.88 1xe3A1 SER 58 HA 0.14 0.27 1.19 -0.75 4.49 5.33 1xe3A1 SER 58 HB2 0.07 0.17 0.18 -0.04 3.95 4.32 1xe3A1 SER 58 HB3 0.19 -0.03 0.10 -0.04 3.93 4.14 1xe3A1 VAL 59 H 0.15 0.63 0.40 -0.55 8.24 8.87 1xe3A1 VAL 59 HA 0.04 0.18 0.92 -0.75 4.13 4.52 1xe3A1 VAL 59 HB 0.11 -0.06 0.09 -0.04 2.12 2.22 1xe3A1 VAL 59 HG13 0.01 -0.02 -0.05 -0.04 0.97 0.87 1xe3A1 VAL 59 HG23 -0.02 0.03 -0.22 -0.04 0.95 0.70 1xe3A1 GLN 60 H 0.04 0.69 0.27 -0.55 8.47 8.92 1xe3A1 GLN 60 HA -0.02 0.14 1.02 -0.75 4.36 4.74 1xe3A1 GLN 60 HB2 0.14 -0.04 -0.12 -0.04 2.15 2.09 1xe3A1 GLN 60 HB3 0.04 -0.01 0.05 -0.04 2.02 2.05 1xe3A1 GLN 60 HG2 0.06 -0.07 -0.12 -0.04 2.40 2.23 1xe3A1 GLN 60 HG3 -0.12 0.15 -0.32 -0.04 2.39 2.06 1xe3A1 GLN 60 HE21 -0.10 0.13 -0.10 -0.04 6.97 6.86 1xe3A1 GLN 60 HE22 -0.33 0.43 -0.03 -0.04 7.69 7.73 1xe3A1 GLY 61 H -0.07 0.67 0.25 -0.55 8.43 8.74 1xe3A1 GLY 61 HA2 -0.06 -0.03 0.44 -0.51 4.01 3.84 1xe3A1 GLY 61 HA3 -0.10 -0.05 0.26 -0.51 4.01 3.62 1xe3A1 THR 62 H -0.11 0.21 0.28 -0.55 8.28 8.11 1xe3A1 THR 62 HA -0.63 0.15 0.52 -0.75 4.39 3.68 1xe3A1 THR 62 HB 0.01 -0.12 0.04 -0.04 4.32 4.21 1xe3A1 THR 62 HG23 -0.08 0.04 -0.14 -0.04 1.22 0.99 1xe3A1 GLY 63 H 0.08 0.06 -0.07 -0.55 8.43 7.95 1xe3A1 GLY 63 HA2 -0.01 0.20 0.64 -0.51 4.01 4.32 1xe3A1 GLY 63 HA3 0.05 0.01 0.32 -0.51 4.01 3.88 1xe3A1 MET 64 H -0.00 0.17 0.14 -0.55 8.47 8.23 1xe3A1 MET 64 HA -0.01 0.09 0.77 -0.75 4.52 4.61 1xe3A1 MET 64 HB2 -0.04 0.03 0.15 -0.04 2.15 2.25 1xe3A1 MET 64 HB3 -0.04 -0.01 0.04 -0.04 2.03 1.97 1xe3A1 MET 64 HG2 -0.06 0.02 -0.06 -0.04 2.63 2.49 1xe3A1 MET 64 HG3 -0.05 -0.02 -0.02 -0.04 2.56 2.43 1xe3A1 MET 64 HE3 -0.08 0.01 0.04 -0.04 2.10 2.03 1xe3A1 GLY 65 H 0.01 0.08 0.06 -0.55 8.43 8.03 1xe3A1 GLY 65 HA2 0.01 0.19 0.48 -0.51 4.01 4.18 1xe3A1 GLY 65 HA3 0.01 0.17 0.67 -0.51 4.01 4.36 1xe3A1 VAL 66 H 0.02 0.18 0.22 -0.55 8.24 8.11 1xe3A1 VAL 66 HA 0.03 -0.01 0.47 -0.75 4.13 3.86 1xe3A1 VAL 66 HB 0.02 0.03 0.17 -0.04 2.12 2.29 1xe3A1 VAL 66 HG13 0.03 0.00 -0.11 -0.04 0.97 0.85 1xe3A1 VAL 66 HG23 0.02 -0.01 -0.02 -0.04 0.95 0.90 1xe3A1 PRO 67 HA 0.00 0.09 0.40 -0.51 4.44 4.42 1xe3A1 PRO 67 HB2 -0.00 0.07 -0.00 -0.04 2.28 2.30 1xe3A1 PRO 67 HB3 -0.00 0.09 0.06 -0.04 2.02 2.12 1xe3A1 PRO 67 HG2 0.01 0.10 0.07 -0.04 2.03 2.17 1xe3A1 PRO 67 HG3 0.01 0.03 0.07 -0.04 2.03 2.10 1xe3A1 PRO 67 HD2 0.01 0.11 -0.03 -0.04 3.68 3.74 1xe3A1 PRO 67 HD3 0.02 0.00 0.16 -0.04 3.65 3.79 1xe3A1 SER 68 H 0.02 0.19 -0.31 -0.55 8.46 7.82 1xe3A1 SER 68 HA -0.02 0.10 0.42 -0.75 4.49 4.24 1xe3A1 SER 68 HB2 0.04 0.08 -0.00 -0.04 3.95 4.02 1xe3A1 SER 68 HB3 0.06 0.06 -0.29 -0.04 3.93 3.72 1xe3A1 ILE 69 H 0.06 0.53 -0.11 -0.55 8.25 8.18 1xe3A1 ILE 69 HA 0.19 0.04 0.38 -0.75 4.18 4.03 1xe3A1 ILE 69 HB 0.05 0.04 0.01 -0.04 1.89 1.95 1xe3A1 ILE 69 HG12 0.08 -0.00 -0.12 -0.04 1.49 1.41 1xe3A1 ILE 69 HG13 0.08 0.03 0.03 -0.04 1.21 1.31 1xe3A1 ILE 69 HG23 0.04 0.02 -0.06 -0.04 0.93 0.90 1xe3A1 ILE 69 HD13 0.04 -0.00 -0.08 -0.04 0.88 0.79 1xe3A1 SER 70 H 0.04 0.53 -0.33 -0.55 8.46 8.16 1xe3A1 SER 70 HA 0.07 0.00 0.31 -0.75 4.49 4.11 1xe3A1 SER 70 HB2 0.01 0.09 0.08 -0.04 3.95 4.09 1xe3A1 SER 70 HB3 0.03 -0.00 -0.01 -0.04 3.93 3.91 1xe3A1 ILE 71 H -0.05 0.41 -0.20 -0.55 8.25 7.87 1xe3A1 ILE 71 HA -0.09 0.04 0.43 -0.75 4.18 3.80 1xe3A1 ILE 71 HB -0.36 0.20 0.22 -0.04 1.89 1.91 1xe3A1 ILE 71 HG12 -0.17 -0.03 0.04 -0.04 1.49 1.29 1xe3A1 ILE 71 HG13 -0.12 0.06 0.10 -0.04 1.21 1.21 1xe3A1 ILE 71 HG23 -0.86 -0.01 -0.15 -0.04 0.93 -0.14 1xe3A1 ILE 71 HD13 -0.25 -0.02 -0.01 -0.04 0.88 0.55 1xe3A1 TYR 72 H 0.01 0.36 -0.14 -0.55 8.29 7.96 1xe3A1 TYR 72 HA 0.04 0.02 0.29 -0.75 4.56 4.16 1xe3A1 TYR 72 HB2 0.01 0.00 0.11 -0.04 3.06 3.15 1xe3A1 TYR 72 HB3 0.04 0.04 -0.06 -0.04 2.98 2.96 1xe3A1 TYR 72 HD2 0.01 0.01 -0.05 -0.04 7.15 7.08 1xe3A1 TYR 72 HE2 0.01 0.01 -0.05 -0.04 6.85 6.77 1xe3A1 VAL 73 H 0.14 0.61 -0.11 -0.55 8.24 8.34 1xe3A1 VAL 73 HA 0.12 0.05 0.35 -0.75 4.13 3.90 1xe3A1 VAL 73 HB 0.11 0.05 0.05 -0.04 2.12 2.28 1xe3A1 VAL 73 HG13 0.13 0.01 -0.20 -0.04 0.97 0.87 1xe3A1 VAL 73 HG23 0.11 -0.01 -0.07 -0.04 0.95 0.94 1xe3A1 ASN 74 H 0.08 0.59 -0.09 -0.55 8.53 8.56 1xe3A1 ASN 74 HA 0.07 0.03 0.43 -0.75 4.76 4.53 1xe3A1 ASN 74 HB2 0.04 0.23 0.20 -0.04 2.88 3.32 1xe3A1 ASN 74 HB3 0.04 -0.05 -0.05 -0.04 2.79 2.69 1xe3A1 ASN 74 HD21 0.09 -0.07 -0.03 -0.04 7.03 6.98 1xe3A1 ASN 74 HD22 0.05 0.09 -0.10 -0.04 7.74 7.75 1xe3A1 GLU 75 H 0.06 0.40 -0.36 -0.55 8.60 8.15 1xe3A1 GLU 75 HA 0.03 0.01 0.45 -0.75 4.29 4.03 1xe3A1 GLU 75 HB2 0.13 0.14 0.11 -0.04 2.09 2.43 1xe3A1 GLU 75 HB3 0.17 -0.08 0.00 -0.04 1.99 2.04 1xe3A1 GLU 75 HG2 0.06 -0.04 0.03 -0.04 2.34 2.35 1xe3A1 GLU 75 HG3 0.04 0.35 0.10 -0.04 2.34 2.78 1xe3A1 LEU 76 H 0.13 0.57 -0.08 -0.55 8.37 8.44 1xe3A1 LEU 76 HA 0.25 0.02 0.35 -0.75 4.35 4.22 1xe3A1 LEU 76 HB2 0.10 0.07 0.10 -0.04 1.64 1.87 1xe3A1 LEU 76 HB3 0.08 0.00 -0.13 -0.04 1.64 1.56 1xe3A1 LEU 76 HG 0.16 0.06 -0.00 -0.04 1.64 1.82 1xe3A1 LEU 76 HD13 0.10 -0.03 -0.20 -0.04 0.93 0.76 1xe3A1 LEU 76 HD23 0.02 -0.00 -0.10 -0.04 0.89 0.77 1xe3A1 ILE 77 H 0.02 0.53 -0.16 -0.55 8.25 8.08 1xe3A1 ILE 77 HA -0.00 0.12 0.42 -0.75 4.18 3.96 1xe3A1 ILE 77 HB -0.21 -0.00 0.10 -0.04 1.89 1.75 1xe3A1 ILE 77 HG12 0.06 0.14 -0.08 -0.04 1.49 1.56 1xe3A1 ILE 77 HG13 0.05 -0.06 -0.05 -0.04 1.21 1.12 1xe3A1 ILE 77 HG23 -0.16 0.03 -0.14 -0.04 0.93 0.61 1xe3A1 ILE 77 HD13 0.19 -0.03 -0.23 -0.04 0.88 0.78 1xe3A1 GLN 78 H -0.14 0.44 -0.08 -0.55 8.47 8.14 1xe3A1 GLN 78 HA -0.23 0.08 0.22 -0.75 4.36 3.68 1xe3A1 GLN 78 HB2 -0.31 0.05 0.19 -0.04 2.15 2.04 1xe3A1 GLN 78 HB3 -0.10 -0.05 0.14 -0.04 2.02 1.96 1xe3A1 GLN 78 HG2 -0.08 -0.07 -0.04 -0.04 2.40 2.16 1xe3A1 GLN 78 HG3 -0.12 0.02 -0.04 -0.04 2.39 2.21 1xe3A1 GLN 78 HE21 0.11 -0.01 -0.01 -0.04 6.97 7.02 1xe3A1 GLN 78 HE22 -0.00 -0.04 -0.02 -0.04 7.69 7.59 1xe3A1 SER 79 H -0.07 0.39 0.02 -0.55 8.46 8.24 1xe3A1 SER 79 HA -0.10 0.16 0.75 -0.75 4.49 4.55 1xe3A1 SER 79 HB2 -0.36 0.10 0.07 -0.04 3.95 3.72 1xe3A1 SER 79 HB3 -0.44 -0.00 -0.03 -0.04 3.93 3.41 1xe3A1 TYR 80 H -0.01 0.20 -0.28 -0.55 8.29 7.65 1xe3A1 TYR 80 HA -0.03 0.15 0.91 -0.75 4.56 4.84 1xe3A1 TYR 80 HB2 -0.04 0.07 0.10 -0.04 3.06 3.15 1xe3A1 TYR 80 HB3 -0.08 -0.03 0.09 -0.04 2.98 2.92 1xe3A1 TYR 80 HD2 -0.05 -0.02 -0.14 -0.04 7.15 6.89 1xe3A1 TYR 80 HE2 -0.07 -0.01 -0.29 -0.04 6.85 6.44 1xe3A1 GLY 81 H -0.00 0.26 -0.14 -0.55 8.43 8.01 1xe3A1 GLY 81 HA2 -0.00 0.12 0.32 -0.51 4.01 3.93 1xe3A1 GLY 81 HA3 0.02 -0.05 0.23 -0.51 4.01 3.70 1xe3A1 VAL 82 H 0.04 0.26 -0.11 -0.55 8.24 7.89 1xe3A1 VAL 82 HA 0.03 0.06 0.49 -0.75 4.13 3.97 1xe3A1 VAL 82 HB 0.05 -0.13 -0.36 -0.04 2.12 1.64 1xe3A1 VAL 82 HG13 0.05 -0.02 -0.33 -0.04 0.97 0.62 1xe3A1 VAL 82 HG23 0.04 0.08 -0.21 -0.04 0.95 0.83 1xe3A1 LYS 83 H 0.03 0.68 0.45 -0.55 8.42 9.03 1xe3A1 LYS 83 HA 0.04 0.17 0.80 -0.75 4.32 4.58 1xe3A1 LYS 83 HB2 0.03 -0.01 0.11 -0.04 1.87 1.96 1xe3A1 LYS 83 HB3 0.03 -0.07 0.09 -0.04 1.79 1.80 1xe3A1 LYS 83 HG2 0.03 0.22 0.01 -0.04 1.46 1.67 1xe3A1 LYS 83 HG3 0.02 -0.07 0.05 -0.04 1.46 1.42 1xe3A1 LYS 83 HD2 0.03 -0.06 0.02 -0.04 1.69 1.63 1xe3A1 LYS 83 HD3 0.03 0.05 -0.13 -0.04 1.68 1.59 1xe3A1 LYS 83 HE2 0.02 0.01 0.01 -0.04 2.99 2.99 1xe3A1 LYS 83 HE3 0.02 -0.07 -0.01 -0.04 2.99 2.90 1xe3A1 ASN 84 H 0.03 0.54 0.37 -0.55 8.53 8.93 1xe3A1 ASN 84 HA 0.03 0.29 1.09 -0.75 4.76 5.42 1xe3A1 ASN 84 HB2 0.02 -0.08 0.21 -0.04 2.88 2.99 1xe3A1 ASN 84 HB3 0.02 -0.01 -0.00 -0.04 2.79 2.76 1xe3A1 ASN 84 HD21 0.02 0.04 -0.07 -0.04 7.03 6.98 1xe3A1 ASN 84 HD22 0.02 -0.02 -0.07 -0.04 7.74 7.63 1xe3A1 LEU 85 H 0.05 0.68 0.31 -0.55 8.37 8.87 1xe3A1 LEU 85 HA 0.05 0.27 0.91 -0.75 4.35 4.81 1xe3A1 LEU 85 HB2 0.09 -0.06 0.10 -0.04 1.64 1.72 1xe3A1 LEU 85 HB3 0.08 -0.06 -0.11 -0.04 1.64 1.50 1xe3A1 LEU 85 HG 0.06 0.07 -0.49 -0.04 1.64 1.25 1xe3A1 LEU 85 HD13 0.08 0.04 -0.33 -0.04 0.93 0.67 1xe3A1 LEU 85 HD23 0.09 -0.01 -0.18 -0.04 0.89 0.74 1xe3A1 ILE 86 H 0.03 0.71 0.30 -0.55 8.25 8.74 1xe3A1 ILE 86 HA 0.07 0.22 1.17 -0.75 4.18 4.88 1xe3A1 ILE 86 HB 0.00 0.01 0.09 -0.04 1.89 1.95 1xe3A1 ILE 86 HG12 0.03 -0.04 -0.25 -0.04 1.49 1.19 1xe3A1 ILE 86 HG13 0.02 -0.02 -0.34 -0.04 1.21 0.82 1xe3A1 ILE 86 HG23 0.02 -0.02 -0.25 -0.04 0.93 0.65 1xe3A1 ILE 86 HD13 -0.00 0.06 -0.14 -0.04 0.88 0.75 1xe3A1 ARG 87 H 0.08 0.53 0.31 -0.55 8.46 8.84 1xe3A1 ARG 87 HA 0.03 0.19 0.75 -0.75 4.34 4.56 1xe3A1 ARG 87 HB2 0.04 -0.01 0.07 -0.04 1.90 1.96 1xe3A1 ARG 87 HB3 0.04 -0.09 0.24 -0.04 1.80 1.94 1xe3A1 ARG 87 HG2 -0.01 -0.20 -0.10 -0.04 1.67 1.33 1xe3A1 ARG 87 HG3 0.01 0.06 -0.30 -0.04 1.67 1.40 1xe3A1 ARG 87 HD2 0.01 0.49 0.12 -0.04 3.22 3.80 1xe3A1 ARG 87 HD3 0.01 -0.08 -0.04 -0.04 3.22 3.08 1xe3A1 VAL 88 H 0.04 0.33 0.07 -0.55 8.24 8.13 1xe3A1 VAL 88 HA 0.05 0.42 0.93 -0.75 4.13 4.78 1xe3A1 VAL 88 HB 0.10 0.05 0.03 -0.04 2.12 2.26 1xe3A1 VAL 88 HG13 -0.01 0.03 -0.23 -0.04 0.97 0.73 1xe3A1 VAL 88 HG23 0.16 -0.02 -0.04 -0.04 0.95 1.00 1xe3A1 GLY 89 H 0.04 0.54 0.27 -0.55 8.43 8.73 1xe3A1 GLY 89 HA2 -0.04 0.18 0.70 -0.51 4.01 4.34 1xe3A1 GLY 89 HA3 -0.01 -0.06 0.28 -0.51 4.01 3.70 1xe3A1 THR 90 H -0.04 0.15 0.23 -0.55 8.28 8.07 1xe3A1 THR 90 HA -0.03 0.21 1.02 -0.75 4.39 4.85 1xe3A1 THR 90 HB -0.04 0.03 0.24 -0.04 4.32 4.50 1xe3A1 THR 90 HG23 -0.11 0.01 -0.08 -0.04 1.22 0.99 1xe3A1 CYS 91 H -0.02 0.51 0.39 -0.55 8.50 8.83 1xe3A1 CYS 91 HA -0.03 0.15 0.70 -0.75 4.58 4.64 1xe3A1 CYS 91 HB2 -0.04 0.03 -0.11 -0.04 2.97 2.81 1xe3A1 CYS 91 HB3 -0.02 -0.00 -0.29 -0.04 2.97 2.61 1xe3A1 GLY 92 H -0.08 0.55 0.34 -0.55 8.43 8.69 1xe3A1 GLY 92 HA2 -0.10 0.27 1.08 -0.51 4.01 4.75 1xe3A1 GLY 92 HA3 -0.15 0.02 0.40 -0.51 4.01 3.77 1xe3A1 ALA 93 H -0.15 0.58 0.36 -0.55 8.40 8.63 1xe3A1 ALA 93 HA -0.14 0.15 0.63 -0.75 4.34 4.23 1xe3A1 ALA 93 HB3 -0.28 0.00 0.05 -0.04 1.41 1.14 1xe3A1 ILE 94 H -0.08 0.60 0.32 -0.55 8.25 8.54 1xe3A1 ILE 94 HA 0.08 0.08 0.86 -0.75 4.18 4.45 1xe3A1 ILE 94 HB 0.24 0.05 0.03 -0.04 1.89 2.17 1xe3A1 ILE 94 HG12 -0.00 -0.13 -0.55 -0.04 1.49 0.77 1xe3A1 ILE 94 HG13 0.06 0.34 -0.38 -0.04 1.21 1.18 1xe3A1 ILE 94 HG23 -0.09 0.00 -0.20 -0.04 0.93 0.60 1xe3A1 ILE 94 HD13 0.03 -0.03 -0.28 -0.04 0.88 0.57 1xe3A1 GLN 95 H 0.01 0.14 0.23 -0.55 8.47 8.30 1xe3A1 GLN 95 HA 0.09 0.18 0.78 -0.75 4.36 4.65 1xe3A1 GLN 95 HB2 0.05 0.24 0.04 -0.04 2.15 2.45 1xe3A1 GLN 95 HB3 0.06 -0.12 0.11 -0.04 2.02 2.04 1xe3A1 GLN 95 HG2 0.05 0.28 0.11 -0.04 2.40 2.80 1xe3A1 GLN 95 HG3 0.04 0.05 -0.07 -0.04 2.39 2.37 1xe3A1 GLN 95 HE21 0.03 -0.01 -0.02 -0.04 6.97 6.92 1xe3A1 GLN 95 HE22 0.02 0.13 0.01 -0.04 7.69 7.82 1xe3A1 LYS 96 H 0.08 0.22 0.11 -0.55 8.42 8.27 1xe3A1 LYS 96 HA 0.21 0.03 0.05 -0.75 4.32 3.86 1xe3A1 LYS 96 HB2 0.01 0.03 0.04 -0.04 1.87 1.92 1xe3A1 LYS 96 HB3 0.02 0.02 0.07 -0.04 1.79 1.86 1xe3A1 LYS 96 HG2 0.03 -0.05 0.07 -0.04 1.46 1.46 1xe3A1 LYS 96 HG3 0.02 0.05 -0.12 -0.04 1.46 1.36 1xe3A1 LYS 96 HD2 -0.01 0.00 -0.01 -0.04 1.69 1.62 1xe3A1 LYS 96 HD3 -0.01 0.01 0.01 -0.04 1.68 1.65 1xe3A1 LYS 96 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.92 1xe3A1 LYS 96 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 1xe3A1 ASP 97 H 0.08 0.02 -0.21 -0.55 8.40 7.74 1xe3A1 ASP 97 HA 0.04 0.24 0.86 -0.75 4.63 5.01 1xe3A1 ASP 97 HB2 0.03 -0.01 -0.03 -0.04 2.71 2.66 1xe3A1 ASP 97 HB3 0.02 0.03 0.11 -0.04 2.70 2.82 1xe3A1 VAL 98 H 0.14 0.19 -0.18 -0.55 8.24 7.85 1xe3A1 VAL 98 HA 0.07 0.10 0.69 -0.75 4.13 4.23 1xe3A1 VAL 98 HB 0.07 0.06 0.16 -0.04 2.12 2.37 1xe3A1 VAL 98 HG13 0.04 -0.01 -0.13 -0.04 0.97 0.83 1xe3A1 VAL 98 HG23 0.05 -0.01 0.02 -0.04 0.95 0.96 1xe3A1 LYS 99 H 0.07 0.16 0.12 -0.55 8.42 8.22 1xe3A1 LYS 99 HA 0.11 0.14 0.71 -0.75 4.32 4.52 1xe3A1 LYS 99 HB2 0.05 -0.01 0.03 -0.04 1.87 1.89 1xe3A1 LYS 99 HB3 0.05 0.08 0.02 -0.04 1.79 1.90 1xe3A1 LYS 99 HG2 0.03 0.11 -0.16 -0.04 1.46 1.40 1xe3A1 LYS 99 HG3 -0.00 0.01 -0.04 -0.04 1.46 1.40 1xe3A1 LYS 99 HD2 0.02 -0.03 -0.03 -0.04 1.69 1.60 1xe3A1 LYS 99 HD3 0.04 0.05 -0.24 -0.04 1.68 1.49 1xe3A1 LYS 99 HE2 0.01 0.14 -0.08 -0.04 2.99 3.03 1xe3A1 LYS 99 HE3 -0.00 -0.02 -0.03 -0.04 2.99 2.89 1xe3A1 VAL 100 H 0.08 0.11 0.05 -0.55 8.24 7.94 1xe3A1 VAL 100 HA 0.05 0.01 0.38 -0.75 4.13 3.82 1xe3A1 VAL 100 HB 0.04 0.11 -0.18 -0.04 2.12 2.04 1xe3A1 VAL 100 HG13 0.06 -0.04 -0.37 -0.04 0.97 0.58 1xe3A1 VAL 100 HG23 0.04 0.02 -0.13 -0.04 0.95 0.85 1xe3A1 ARG 101 H 0.04 0.73 0.27 -0.55 8.46 8.94 1xe3A1 ARG 101 HA 0.03 -0.00 0.34 -0.75 4.34 3.95 1xe3A1 ARG 101 HB2 0.10 0.23 0.18 -0.04 1.90 2.37 1xe3A1 ARG 101 HB3 0.02 -0.04 0.16 -0.04 1.80 1.91 1xe3A1 ARG 101 HG2 0.02 -0.03 -0.01 -0.04 1.67 1.61 1xe3A1 ARG 101 HG3 0.04 -0.04 -0.27 -0.04 1.67 1.36 1xe3A1 ARG 101 HD2 0.01 0.01 0.05 -0.04 3.22 3.24 1xe3A1 ARG 101 HD3 0.02 -0.03 -0.03 -0.04 3.22 3.15 1xe3A1 ASP 102 H 0.09 0.38 -0.47 -0.55 8.40 7.85 1xe3A1 ASP 102 HA 0.17 0.12 0.65 -0.75 4.63 4.81 1xe3A1 ASP 102 HB2 0.07 -0.02 0.11 -0.04 2.71 2.83 1xe3A1 ASP 102 HB3 0.08 0.03 -0.05 -0.04 2.70 2.72 1xe3A1 VAL 103 H 0.08 0.51 0.05 -0.55 8.24 8.34 1xe3A1 VAL 103 HA 0.04 0.24 1.12 -0.75 4.13 4.78 1xe3A1 VAL 103 HB 0.04 0.02 -0.08 -0.04 2.12 2.05 1xe3A1 VAL 103 HG13 0.01 0.02 -0.16 -0.04 0.97 0.80 1xe3A1 VAL 103 HG23 0.04 -0.01 -0.25 -0.04 0.95 0.69 1xe3A1 ILE 104 H 0.04 0.67 0.22 -0.55 8.25 8.63 1xe3A1 ILE 104 HA 0.06 0.30 0.97 -0.75 4.18 4.76 1xe3A1 ILE 104 HB 0.03 -0.09 -0.08 -0.04 1.89 1.71 1xe3A1 ILE 104 HG12 0.04 0.05 -0.20 -0.04 1.49 1.34 1xe3A1 ILE 104 HG13 0.04 -0.02 -0.50 -0.04 1.21 0.69 1xe3A1 ILE 104 HG23 0.04 -0.02 -0.36 -0.04 0.93 0.55 1xe3A1 ILE 104 HD13 0.02 -0.03 -0.28 -0.04 0.88 0.54 1xe3A1 ILE 105 H 0.08 0.72 0.35 -0.55 8.25 8.85 1xe3A1 ILE 105 HA 0.08 0.25 0.96 -0.75 4.18 4.71 1xe3A1 ILE 105 HB 0.10 -0.02 0.19 -0.04 1.89 2.12 1xe3A1 ILE 105 HG12 0.07 0.01 -0.15 -0.04 1.49 1.38 1xe3A1 ILE 105 HG13 0.09 0.02 -0.21 -0.04 1.21 1.07 1xe3A1 ILE 105 HG23 0.08 0.02 -0.08 -0.04 0.93 0.91 1xe3A1 ILE 105 HD13 0.13 0.02 -0.21 -0.04 0.88 0.78 1xe3A1 ALA 106 H 0.12 0.46 0.19 -0.55 8.40 8.62 1xe3A1 ALA 106 HA 0.08 0.17 0.42 -0.75 4.34 4.26 1xe3A1 ALA 106 HB3 0.04 -0.02 0.01 -0.04 1.41 1.40 1xe3A1 MET 107 H 0.10 0.78 0.48 -0.55 8.47 9.29 1xe3A1 MET 107 HA 0.10 0.05 0.54 -0.75 4.52 4.46 1xe3A1 MET 107 HB2 0.06 0.00 0.10 -0.04 2.15 2.27 1xe3A1 MET 107 HB3 0.06 -0.04 -0.00 -0.04 2.03 2.01 1xe3A1 MET 107 HG2 0.03 -0.01 -0.13 -0.04 2.63 2.49 1xe3A1 MET 107 HG3 0.05 -0.00 0.03 -0.04 2.56 2.60 1xe3A1 MET 107 HE3 0.02 -0.01 -0.19 -0.04 2.10 1.88 1xe3A1 THR 108 H 0.12 0.26 0.16 -0.55 8.28 8.27 1xe3A1 THR 108 HA 0.27 0.30 0.51 -0.75 4.39 4.72 1xe3A1 THR 108 HB 0.04 0.09 -0.22 -0.04 4.32 4.19 1xe3A1 THR 108 HG23 0.03 -0.04 -0.25 -0.04 1.22 0.92 1xe3A1 ALA 109 H 0.06 0.41 0.13 -0.55 8.40 8.45 1xe3A1 ALA 109 HA 0.00 0.12 0.96 -0.75 4.34 4.67 1xe3A1 ALA 109 HB3 -0.06 -0.01 -0.13 -0.04 1.41 1.17 1xe3A1 CYS 110 H 0.00 0.70 0.39 -0.55 8.50 9.04 1xe3A1 CYS 110 HA 0.01 0.18 0.76 -0.75 4.58 4.77 1xe3A1 CYS 110 HB2 -0.00 -0.09 0.11 -0.04 2.97 2.95 1xe3A1 CYS 110 HB3 -0.00 0.01 0.09 -0.04 2.97 3.03 1xe3A1 THR 111 H 0.02 0.35 0.23 -0.55 8.28 8.32 1xe3A1 THR 111 HA 0.01 0.16 0.59 -0.75 4.39 4.39 1xe3A1 THR 111 HB 0.03 0.06 -0.22 -0.04 4.32 4.16 1xe3A1 THR 111 HG23 0.06 0.05 -0.06 -0.04 1.22 1.23 1xe3A1 ASP 112 H 0.01 0.26 0.26 -0.55 8.40 8.38 1xe3A1 ASP 112 HA 0.02 0.28 0.82 -0.75 4.63 4.99 1xe3A1 ASP 112 HB2 0.01 0.07 0.19 -0.04 2.71 2.94 1xe3A1 ASP 112 HB3 0.01 0.04 0.07 -0.04 2.70 2.77 1xe3A1 SER 113 H 0.03 0.02 0.02 -0.55 8.46 7.99 1xe3A1 SER 113 HA 0.02 0.11 0.66 -0.75 4.49 4.53 1xe3A1 SER 113 HB2 0.03 0.01 0.08 -0.04 3.95 4.02 1xe3A1 SER 113 HB3 0.04 0.04 0.06 -0.04 3.93 4.02 1xe3A1 ASN 114 H 0.02 0.17 0.16 -0.55 8.53 8.34 1xe3A1 ASN 114 HA 0.04 0.20 0.67 -0.75 4.76 4.91 1xe3A1 ASN 114 HB2 0.02 0.06 0.08 -0.04 2.88 3.00 1xe3A1 ASN 114 HB3 0.02 0.02 0.04 -0.04 2.79 2.83 1xe3A1 ASN 114 HD21 0.01 0.07 -0.03 -0.04 7.03 7.04 1xe3A1 ASN 114 HD22 0.01 0.00 -0.04 -0.04 7.74 7.67 1xe3A1 MET 115 H 0.03 -0.01 -0.27 -0.55 8.47 7.68 1xe3A1 MET 115 HA 0.00 0.12 0.10 -0.75 4.52 3.99 1xe3A1 MET 115 HB2 0.01 0.12 -0.01 -0.04 2.15 2.23 1xe3A1 MET 115 HB3 0.02 -0.06 0.04 -0.04 2.03 1.99 1xe3A1 MET 115 HG2 0.05 -0.12 -0.05 -0.04 2.63 2.47 1xe3A1 MET 115 HG3 0.06 0.04 -0.09 -0.04 2.56 2.53 1xe3A1 MET 115 HE3 0.02 0.02 -0.07 -0.04 2.10 2.03 1xe3A1 ASN 116 H 0.08 0.05 -0.23 -0.55 8.53 7.88 1xe3A1 ASN 116 HA 0.03 0.16 0.52 -0.75 4.76 4.71 1xe3A1 ASN 116 HB2 0.19 -0.01 0.04 -0.04 2.88 3.06 1xe3A1 ASN 116 HB3 0.31 0.07 -0.01 -0.04 2.79 3.12 1xe3A1 ASN 116 HD21 0.30 0.02 -0.07 -0.04 7.03 7.24 1xe3A1 ASN 116 HD22 0.28 0.08 -0.01 -0.04 7.74 8.05 1xe3A1 ARG 117 H 0.09 0.02 -0.23 -0.55 8.46 7.78 1xe3A1 ARG 117 HA 0.13 0.17 0.41 -0.75 4.34 4.29 1xe3A1 ARG 117 HB2 0.04 0.10 0.07 -0.04 1.90 2.07 1xe3A1 ARG 117 HB3 0.06 -0.01 -0.04 -0.04 1.80 1.77 1xe3A1 ARG 117 HG2 0.06 -0.04 0.08 -0.04 1.67 1.73 1xe3A1 ARG 117 HG3 0.05 -0.00 0.02 -0.04 1.67 1.70 1xe3A1 ARG 117 HD2 0.12 -0.04 0.03 -0.04 3.22 3.29 1xe3A1 ARG 117 HD3 0.07 -0.00 0.03 -0.04 3.22 3.27 1xe3A1 LEU 118 H 0.00 0.36 -0.32 -0.55 8.37 7.87 1xe3A1 LEU 118 HA -0.01 0.07 0.48 -0.75 4.35 4.13 1xe3A1 LEU 118 HB2 -0.04 0.09 0.06 -0.04 1.64 1.71 1xe3A1 LEU 118 HB3 -0.06 0.02 -0.08 -0.04 1.64 1.48 1xe3A1 LEU 118 HG -0.01 -0.04 -0.03 -0.04 1.64 1.52 1xe3A1 LEU 118 HD13 -0.02 -0.01 -0.03 -0.04 0.93 0.83 1xe3A1 LEU 118 HD23 -0.01 0.00 -0.01 -0.04 0.89 0.83 1xe3A1 THR 119 H -0.13 0.14 -0.24 -0.55 8.28 7.51 1xe3A1 THR 119 HA -0.35 0.06 0.49 -0.75 4.39 3.84 1xe3A1 THR 119 HB -0.59 0.03 0.12 -0.04 4.32 3.84 1xe3A1 THR 119 HG23 -1.14 -0.01 -0.03 -0.04 1.22 0.00 1xe3A1 PHE 120 H -0.02 0.35 -0.31 -0.55 8.34 7.80 1xe3A1 PHE 120 HA -0.08 0.20 0.78 -0.75 4.62 4.76 1xe3A1 PHE 120 HB2 0.04 -0.04 0.07 -0.04 3.15 3.18 1xe3A1 PHE 120 HB3 -0.19 -0.02 0.00 -0.04 3.06 2.81 1xe3A1 PHE 120 HD2 -0.25 0.02 -0.04 -0.04 7.28 6.96 1xe3A1 PHE 120 HE2 -0.64 -0.03 -0.06 -0.04 7.38 6.62 1xe3A1 PHE 120 HZ -0.47 0.02 -0.06 -0.04 7.32 6.77 1xe3A1 PRO 121 HA 0.12 0.06 0.40 -0.51 4.44 4.52 1xe3A1 PRO 121 HB2 0.10 -0.02 0.06 -0.04 2.28 2.38 1xe3A1 PRO 121 HB3 0.06 -0.03 0.09 -0.04 2.02 2.10 1xe3A1 PRO 121 HG2 0.04 -0.02 0.05 -0.04 2.03 2.06 1xe3A1 PRO 121 HG3 0.02 0.11 0.06 -0.04 2.03 2.18 1xe3A1 PRO 121 HD2 0.06 0.06 0.05 -0.04 3.68 3.81 1xe3A1 PRO 121 HD3 -0.03 0.25 -0.42 -0.04 3.65 3.40 1xe3A1 GLY 122 H 0.12 0.09 0.23 -0.55 8.43 8.33 1xe3A1 GLY 122 HA2 0.02 -0.06 0.34 -0.51 4.01 3.80 1xe3A1 GLY 122 HA3 0.02 0.12 0.55 -0.51 4.01 4.19 1xe3A1 PHE 123 H 0.36 0.53 -0.04 -0.55 8.34 8.64 1xe3A1 PHE 123 HA 0.04 0.13 0.86 -0.75 4.62 4.89 1xe3A1 PHE 123 HB2 0.14 0.13 -0.05 -0.04 3.15 3.33 1xe3A1 PHE 123 HB3 0.03 -0.02 -0.19 -0.04 3.06 2.84 1xe3A1 PHE 123 HD2 0.05 0.09 -0.27 -0.04 7.28 7.10 1xe3A1 PHE 123 HE2 0.04 0.00 -0.06 -0.04 7.38 7.31 1xe3A1 PHE 123 HZ 0.03 -0.03 -0.05 -0.04 7.32 7.24 1xe3A1 ASP 124 H 0.10 0.19 0.08 -0.55 8.40 8.22 1xe3A1 ASP 124 HA 0.12 0.09 0.75 -0.75 4.63 4.84 1xe3A1 ASP 124 HB2 0.04 0.01 0.15 -0.04 2.71 2.86 1xe3A1 ASP 124 HB3 0.04 0.00 -0.01 -0.04 2.70 2.69 1xe3A1 PHE 125 H 0.25 0.16 -0.07 -0.55 8.34 8.13 1xe3A1 PHE 125 HA -0.10 0.16 0.75 -0.75 4.62 4.68 1xe3A1 PHE 125 HB2 -0.16 0.09 -0.05 -0.04 3.15 2.98 1xe3A1 PHE 125 HB3 0.08 -0.11 0.06 -0.04 3.06 3.04 1xe3A1 PHE 125 HD2 -0.31 -0.03 -0.12 -0.04 7.28 6.79 1xe3A1 PHE 125 HE2 -0.10 -0.01 -0.07 -0.04 7.38 7.16 1xe3A1 PHE 125 HZ -0.01 0.04 -0.06 -0.04 7.32 7.26 1xe3A1 ALA 126 H -0.52 0.24 0.03 -0.55 8.40 7.60 1xe3A1 ALA 126 HA -0.14 0.20 0.84 -0.75 4.34 4.49 1xe3A1 ALA 126 HB3 -0.13 -0.00 -0.00 -0.04 1.41 1.24 1xe3A1 PRO 127 HA -0.26 0.10 0.47 -0.51 4.44 4.24 1xe3A1 PRO 127 HB2 0.27 0.02 -0.27 -0.04 2.28 2.25 1xe3A1 PRO 127 HB3 0.38 0.03 -0.08 -0.04 2.02 2.32 1xe3A1 PRO 127 HG2 0.16 -0.11 0.10 -0.04 2.03 2.13 1xe3A1 PRO 127 HG3 0.20 0.00 0.07 -0.04 2.03 2.26 1xe3A1 PRO 127 HD2 -0.00 0.16 0.29 -0.04 3.68 4.09 1xe3A1 PRO 127 HD3 0.07 0.22 -0.03 -0.04 3.65 3.87 1xe3A1 ALA 128 H -0.07 0.16 0.20 -0.55 8.40 8.14 1xe3A1 ALA 128 HA -0.00 0.21 0.94 -0.75 4.34 4.73 1xe3A1 ALA 128 HB3 -0.06 0.01 0.13 -0.04 1.41 1.45 1xe3A1 ALA 129 H -0.16 0.55 0.25 -0.55 8.40 8.50 1xe3A1 ALA 129 HA -1.12 0.01 0.59 -0.75 4.34 3.08 1xe3A1 ALA 129 HB3 -0.18 0.03 0.16 -0.04 1.41 1.38 1xe3A1 ASN 130 H -0.23 0.53 0.35 -0.55 8.53 8.64 1xe3A1 ASN 130 HA -0.03 0.15 0.80 -0.75 4.76 4.92 1xe3A1 ASN 130 HB2 -0.04 0.01 0.26 -0.04 2.88 3.07 1xe3A1 ASN 130 HB3 -0.05 0.01 0.17 -0.04 2.79 2.88 1xe3A1 ASN 130 HD21 0.02 0.03 0.03 -0.04 7.03 7.07 1xe3A1 ASN 130 HD22 0.01 0.15 0.06 -0.04 7.74 7.91 1xe3A1 PHE 131 H 0.14 0.22 0.16 -0.55 8.34 8.30 1xe3A1 PHE 131 HA -0.04 0.10 0.31 -0.75 4.62 4.24 1xe3A1 PHE 131 HB2 -0.04 0.09 0.10 -0.04 3.15 3.26 1xe3A1 PHE 131 HB3 -0.02 0.01 0.13 -0.04 3.06 3.13 1xe3A1 PHE 131 HD2 -0.02 0.01 -0.05 -0.04 7.28 7.18 1xe3A1 PHE 131 HE2 -0.03 0.02 -0.04 -0.04 7.38 7.30 1xe3A1 PHE 131 HZ -0.02 0.03 -0.02 -0.04 7.32 7.26 1xe3A1 ASP 132 H 0.02 0.11 -0.08 -0.55 8.40 7.91 1xe3A1 ASP 132 HA -0.21 0.09 0.37 -0.75 4.63 4.12 1xe3A1 ASP 132 HB2 -0.01 -0.01 0.05 -0.04 2.71 2.70 1xe3A1 ASP 132 HB3 -0.03 0.09 0.01 -0.04 2.70 2.73 1xe3A1 LEU 133 H -0.06 0.06 -0.26 -0.55 8.37 7.57 1xe3A1 LEU 133 HA -0.04 0.14 0.43 -0.75 4.35 4.12 1xe3A1 LEU 133 HB2 -0.04 0.09 -0.01 -0.04 1.64 1.64 1xe3A1 LEU 133 HB3 -0.01 -0.00 -0.15 -0.04 1.64 1.43 1xe3A1 LEU 133 HG -0.02 -0.08 -0.06 -0.04 1.64 1.44 1xe3A1 LEU 133 HD13 0.00 -0.00 -0.31 -0.04 0.93 0.59 1xe3A1 LEU 133 HD23 -0.01 0.02 -0.14 -0.04 0.89 0.72 1xe3A1 LEU 134 H -0.11 0.48 -0.22 -0.55 8.37 7.97 1xe3A1 LEU 134 HA -0.02 -0.02 0.26 -0.75 4.35 3.81 1xe3A1 LEU 134 HB2 -0.03 0.08 0.05 -0.04 1.64 1.69 1xe3A1 LEU 134 HB3 -0.14 0.07 0.11 -0.04 1.64 1.64 1xe3A1 LEU 134 HG 0.03 -0.07 -0.07 -0.04 1.64 1.49 1xe3A1 LEU 134 HD13 0.08 0.01 -0.11 -0.04 0.93 0.87 1xe3A1 LEU 134 HD23 0.01 -0.01 -0.26 -0.04 0.89 0.59 1xe3A1 LYS 135 H -0.45 0.69 -0.11 -0.55 8.42 8.00 1xe3A1 LYS 135 HA -0.11 -0.01 0.45 -0.75 4.32 3.89 1xe3A1 LYS 135 HB2 -1.09 0.10 0.11 -0.04 1.87 0.95 1xe3A1 LYS 135 HB3 -0.32 0.05 0.05 -0.04 1.79 1.52 1xe3A1 LYS 135 HG2 -0.06 -0.05 0.07 -0.04 1.46 1.38 1xe3A1 LYS 135 HG3 -0.14 -0.01 0.00 -0.04 1.46 1.27 1xe3A1 LYS 135 HD2 -0.05 0.02 -0.07 -0.04 1.69 1.55 1xe3A1 LYS 135 HD3 -0.00 -0.02 -0.14 -0.04 1.68 1.47 1xe3A1 LYS 135 HE2 0.08 -0.02 -0.01 -0.04 2.99 3.00 1xe3A1 LYS 135 HE3 0.09 -0.00 -0.02 -0.04 2.99 3.02 1xe3A1 LYS 136 H -0.12 0.55 -0.10 -0.55 8.42 8.19 1xe3A1 LYS 136 HA -0.02 -0.00 0.52 -0.75 4.32 4.06 1xe3A1 LYS 136 HB2 -0.04 0.13 0.20 -0.04 1.87 2.12 1xe3A1 LYS 136 HB3 -0.02 -0.01 -0.04 -0.04 1.79 1.68 1xe3A1 LYS 136 HG2 -0.02 -0.05 0.03 -0.04 1.46 1.38 1xe3A1 LYS 136 HG3 -0.05 0.02 0.07 -0.04 1.46 1.45 1xe3A1 LYS 136 HD2 -0.02 -0.04 -0.05 -0.04 1.69 1.54 1xe3A1 LYS 136 HD3 -0.01 0.04 0.01 -0.04 1.68 1.68 1xe3A1 LYS 136 HE2 -0.01 -0.07 -0.02 -0.04 2.99 2.85 1xe3A1 LYS 136 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.92 1xe3A1 ALA 137 H -0.02 0.66 -0.14 -0.55 8.40 8.36 1xe3A1 ALA 137 HA -0.00 0.02 0.31 -0.75 4.34 3.91 1xe3A1 ALA 137 HB3 0.02 0.02 -0.01 -0.04 1.41 1.39 1xe3A1 TYR 138 H 0.11 0.63 -0.13 -0.55 8.29 8.35 1xe3A1 TYR 138 HA 0.00 -0.02 0.37 -0.75 4.56 4.16 1xe3A1 TYR 138 HB2 -0.01 -0.01 0.07 -0.04 3.06 3.07 1xe3A1 TYR 138 HB3 -0.04 0.08 0.18 -0.04 2.98 3.17 1xe3A1 TYR 138 HD2 0.01 0.00 -0.09 -0.04 7.15 7.03 1xe3A1 TYR 138 HE2 0.02 0.01 -0.07 -0.04 6.85 6.78 1xe3A1 ASP 139 H 0.07 0.65 -0.08 -0.55 8.40 8.50 1xe3A1 ASP 139 HA -0.17 -0.01 0.39 -0.75 4.63 4.08 1xe3A1 ASP 139 HB2 0.00 0.13 0.20 -0.04 2.71 3.01 1xe3A1 ASP 139 HB3 -0.01 -0.04 0.00 -0.04 2.70 2.61 1xe3A1 ALA 140 H -0.04 0.69 -0.10 -0.55 8.40 8.40 1xe3A1 ALA 140 HA -0.04 0.02 0.42 -0.75 4.34 3.98 1xe3A1 ALA 140 HB3 -0.02 0.01 0.05 -0.04 1.41 1.41 1xe3A1 GLY 141 H -0.07 0.70 -0.10 -0.55 8.43 8.41 1xe3A1 GLY 141 HA2 -0.05 -0.01 0.48 -0.51 4.01 3.92 1xe3A1 GLY 141 HA3 -0.06 0.04 0.28 -0.51 4.01 3.76 1xe3A1 THR 142 H -0.26 0.64 -0.14 -0.55 8.28 7.97 1xe3A1 THR 142 HA -0.13 0.05 0.47 -0.75 4.39 4.02 1xe3A1 THR 142 HB -0.19 -0.05 0.12 -0.04 4.32 4.16 1xe3A1 THR 142 HG23 -0.91 0.09 0.05 -0.04 1.22 0.41 1xe3A1 GLU 143 H -0.09 0.47 -0.15 -0.55 8.60 8.28 1xe3A1 GLU 143 HA -0.04 0.00 0.37 -0.75 4.29 3.87 1xe3A1 GLU 143 HB2 -0.04 0.10 0.18 -0.04 2.09 2.28 1xe3A1 GLU 143 HB3 -0.02 -0.04 -0.02 -0.04 1.99 1.87 1xe3A1 GLU 143 HG2 -0.04 0.10 0.05 -0.04 2.34 2.41 1xe3A1 GLU 143 HG3 -0.02 -0.05 0.01 -0.04 2.34 2.24 1xe3A1 LYS 144 H -0.04 0.36 -0.32 -0.55 8.42 7.86 1xe3A1 LYS 144 HA -0.01 0.09 0.66 -0.75 4.32 4.31 1xe3A1 LYS 144 HB2 -0.03 0.03 0.10 -0.04 1.87 1.93 1xe3A1 LYS 144 HB3 -0.02 -0.08 0.14 -0.04 1.79 1.79 1xe3A1 LYS 144 HG2 -0.02 0.19 0.04 -0.04 1.46 1.63 1xe3A1 LYS 144 HG3 -0.01 -0.06 0.01 -0.04 1.46 1.36 1xe3A1 LYS 144 HD2 -0.00 -0.04 0.04 -0.04 1.69 1.65 1xe3A1 LYS 144 HD3 -0.01 0.05 -0.06 -0.04 1.68 1.62 1xe3A1 LYS 144 HE2 0.00 0.01 -0.04 -0.04 2.99 2.92 1xe3A1 LYS 144 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.93 1xe3A1 GLY 145 H -0.03 0.48 -0.36 -0.55 8.43 7.97 1xe3A1 GLY 145 HA2 0.01 0.05 0.30 -0.51 4.01 3.86 1xe3A1 GLY 145 HA3 0.00 -0.00 0.39 -0.51 4.01 3.88 1xe3A1 LEU 146 H -0.04 0.37 -0.13 -0.55 8.37 8.03 1xe3A1 LEU 146 HA -0.17 0.07 0.54 -0.75 4.35 4.04 1xe3A1 LEU 146 HB2 -0.03 0.00 -0.02 -0.04 1.64 1.55 1xe3A1 LEU 146 HB3 -0.04 -0.09 -0.01 -0.04 1.64 1.46 1xe3A1 LEU 146 HG -0.04 0.09 -0.05 -0.04 1.64 1.60 1xe3A1 LEU 146 HD13 -0.02 -0.03 -0.08 -0.04 0.93 0.76 1xe3A1 LEU 146 HD23 -0.06 0.01 -0.09 -0.04 0.89 0.71 1xe3A1 HIS 147 H -0.15 0.17 0.10 -0.55 8.41 7.99 1xe3A1 HIS 147 HA 0.02 0.17 0.53 -0.75 4.63 4.59 1xe3A1 HIS 147 HB2 0.03 -0.07 0.25 -0.04 3.26 3.43 1xe3A1 HIS 147 HB3 0.03 -0.01 0.13 -0.04 3.20 3.31 1xe3A1 HIS 147 HD2 0.02 -0.01 -0.11 -0.04 6.97 6.82 1xe3A1 HIS 147 HE1 0.01 0.03 -0.00 -0.04 7.75 7.75 1xe3A1 VAL 148 H 0.08 0.50 -0.08 -0.55 8.24 8.20 1xe3A1 VAL 148 HA 0.08 0.24 0.43 -0.75 4.13 4.14 1xe3A1 VAL 148 HB 0.04 -0.06 -0.10 -0.04 2.12 1.96 1xe3A1 VAL 148 HG13 -0.06 0.06 -0.11 -0.04 0.97 0.82 1xe3A1 VAL 148 HG23 0.19 -0.01 -0.18 -0.04 0.95 0.92 1xe3A1 ARG 149 H 0.09 0.67 0.43 -0.55 8.46 9.11 1xe3A1 ARG 149 HA 0.10 0.15 0.71 -0.75 4.34 4.55 1xe3A1 ARG 149 HB2 0.06 -0.12 -0.04 -0.04 1.90 1.76 1xe3A1 ARG 149 HB3 0.06 0.01 0.03 -0.04 1.80 1.85 1xe3A1 ARG 149 HG2 0.07 0.13 -0.22 -0.04 1.67 1.61 1xe3A1 ARG 149 HG3 0.08 0.09 -0.14 -0.04 1.67 1.65 1xe3A1 ARG 149 HD2 0.06 -0.05 -0.04 -0.04 3.22 3.14 1xe3A1 ARG 149 HD3 0.05 -0.08 -0.08 -0.04 3.22 3.07 1xe3A1 VAL 150 H 0.06 0.24 0.14 -0.55 8.24 8.12 1xe3A1 VAL 150 HA 0.07 0.27 1.07 -0.75 4.13 4.78 1xe3A1 VAL 150 HB -0.04 -0.01 0.13 -0.04 2.12 2.17 1xe3A1 VAL 150 HG13 0.02 0.01 -0.06 -0.04 0.97 0.90 1xe3A1 VAL 150 HG23 0.05 0.00 -0.14 -0.04 0.95 0.82 1xe3A1 GLY 151 H 0.06 0.48 0.33 -0.55 8.43 8.75 1xe3A1 GLY 151 HA2 0.03 0.12 0.58 -0.51 4.01 4.23 1xe3A1 GLY 151 HA3 0.04 0.10 0.29 -0.51 4.01 3.92 1xe3A1 ASN 152 H 0.03 0.25 0.18 -0.55 8.53 8.44 1xe3A1 ASN 152 HA 0.04 0.24 1.13 -0.75 4.76 5.41 1xe3A1 ASN 152 HB2 0.02 -0.00 0.02 -0.04 2.88 2.88 1xe3A1 ASN 152 HB3 0.03 0.01 -0.04 -0.04 2.79 2.75 1xe3A1 ASN 152 HD21 0.04 0.12 -0.09 -0.04 7.03 7.06 1xe3A1 ASN 152 HD22 0.02 -0.01 -0.09 -0.04 7.74 7.62 1xe3A1 VAL 153 H 0.01 0.41 0.36 -0.55 8.24 8.47 1xe3A1 VAL 153 HA 0.00 0.06 0.81 -0.75 4.13 4.24 1xe3A1 VAL 153 HB -0.02 0.07 0.00 -0.04 2.12 2.13 1xe3A1 VAL 153 HG13 0.00 -0.01 -0.26 -0.04 0.97 0.66 1xe3A1 VAL 153 HG23 -0.05 0.01 -0.12 -0.04 0.95 0.75 1xe3A1 LEU 154 H -0.02 0.79 0.36 -0.55 8.37 8.96 1xe3A1 LEU 154 HA -0.01 0.17 0.80 -0.75 4.35 4.56 1xe3A1 LEU 154 HB2 -0.01 0.05 -0.03 -0.04 1.64 1.61 1xe3A1 LEU 154 HB3 -0.02 -0.08 0.09 -0.04 1.64 1.59 1xe3A1 LEU 154 HG -0.00 0.05 -0.13 -0.04 1.64 1.51 1xe3A1 LEU 154 HD13 -0.01 -0.01 -0.14 -0.04 0.93 0.73 1xe3A1 LEU 154 HD23 -0.00 -0.00 -0.40 -0.04 0.89 0.45 1xe3A1 THR 155 H -0.01 0.94 0.23 -0.55 8.28 8.89 1xe3A1 THR 155 HA -0.02 0.14 0.72 -0.75 4.39 4.48 1xe3A1 THR 155 HB -0.00 0.13 0.18 -0.04 4.32 4.59 1xe3A1 THR 155 HG23 -0.01 -0.07 -0.38 -0.04 1.22 0.73 1xe3A1 ALA 156 H -0.01 0.92 0.42 -0.55 8.40 9.18 1xe3A1 ALA 156 HA -0.00 -0.00 0.77 -0.75 4.34 4.36 1xe3A1 ALA 156 HB3 -0.02 0.02 -0.04 -0.04 1.41 1.34 1xe3A1 ASP 157 H 0.01 0.13 0.13 -0.55 8.40 8.12 1xe3A1 ASP 157 HA 0.02 0.08 0.75 -0.75 4.63 4.73 1xe3A1 ASP 157 HB2 0.02 0.03 0.08 -0.04 2.71 2.79 1xe3A1 ASP 157 HB3 0.03 0.08 0.00 -0.04 2.70 2.76 1xe3A1 VAL 158 H 0.02 0.07 -0.09 -0.55 8.24 7.69 1xe3A1 VAL 158 HA 0.07 0.16 0.89 -0.75 4.13 4.50 1xe3A1 VAL 158 HB 0.03 -0.05 0.02 -0.04 2.12 2.07 1xe3A1 VAL 158 HG13 0.07 -0.04 -0.31 -0.04 0.97 0.65 1xe3A1 VAL 158 HG23 0.05 0.01 -0.17 -0.04 0.95 0.80 1xe3A1 PHE 159 H 0.15 0.21 0.08 -0.55 8.34 8.22 1xe3A1 PHE 159 HA -0.17 0.08 0.48 -0.75 4.62 4.26 1xe3A1 PHE 159 HB2 -0.15 -0.01 0.04 -0.04 3.15 2.99 1xe3A1 PHE 159 HB3 -0.28 0.01 0.06 -0.04 3.06 2.82 1xe3A1 PHE 159 HD2 -1.07 -0.02 -0.15 -0.04 7.28 6.01 1xe3A1 PHE 159 HE2 -0.30 0.01 -0.05 -0.04 7.38 7.00 1xe3A1 PHE 159 HZ -0.14 0.02 -0.03 -0.04 7.32 7.12 1xe3A1 TYR 160 H 0.18 0.07 -0.09 -0.55 8.29 7.91 1xe3A1 TYR 160 HA -0.02 0.22 0.81 -0.75 4.56 4.82 1xe3A1 TYR 160 HB2 0.08 -0.04 0.14 -0.04 3.06 3.21 1xe3A1 TYR 160 HB3 0.05 0.07 -0.00 -0.04 2.98 3.05 1xe3A1 TYR 160 HD2 0.10 0.01 -0.01 -0.04 7.15 7.21 1xe3A1 TYR 160 HE2 0.09 0.02 -0.03 -0.04 6.85 6.88 1xe3A1 ARG 161 H -0.02 0.29 -0.07 -0.55 8.46 8.11 1xe3A1 ARG 161 HA 0.04 0.08 0.71 -0.75 4.34 4.42 1xe3A1 ARG 161 HB2 -0.03 0.08 -0.16 -0.04 1.90 1.75 1xe3A1 ARG 161 HB3 -0.04 0.03 -0.05 -0.04 1.80 1.70 1xe3A1 ARG 161 HG2 0.01 -0.07 -0.15 -0.04 1.67 1.42 1xe3A1 ARG 161 HG3 0.01 -0.05 0.01 -0.04 1.67 1.60 1xe3A1 ARG 161 HD2 -0.01 -0.03 -0.07 -0.04 3.22 3.06 1xe3A1 ARG 161 HD3 0.01 0.01 0.05 -0.04 3.22 3.24 1xe3A1 GLU 162 H 0.03 0.12 0.14 -0.55 8.60 8.34 1xe3A1 GLU 162 HA 0.03 0.16 0.40 -0.75 4.29 4.13 1xe3A1 GLU 162 HB2 0.02 -0.05 0.13 -0.04 2.09 2.16 1xe3A1 GLU 162 HB3 0.02 0.04 0.03 -0.04 1.99 2.03 1xe3A1 GLU 162 HG2 0.04 -0.01 -0.02 -0.04 2.34 2.32 1xe3A1 GLU 162 HG3 0.02 0.02 0.02 -0.04 2.34 2.37 1xe3A1 SER 163 H 0.02 0.07 0.01 -0.55 8.46 8.02 1xe3A1 SER 163 HA 0.03 0.24 0.99 -0.75 4.49 5.00 1xe3A1 SER 163 HB2 0.02 0.10 0.02 -0.04 3.95 4.05 1xe3A1 SER 163 HB3 0.02 -0.01 0.14 -0.04 3.93 4.04 1xe3A1 MET 164 H 0.06 0.28 0.11 -0.55 8.47 8.37 1xe3A1 MET 164 HA 0.06 0.14 0.68 -0.75 4.52 4.65 1xe3A1 MET 164 HB2 0.16 0.08 0.06 -0.04 2.15 2.41 1xe3A1 MET 164 HB3 0.25 -0.02 0.10 -0.04 2.03 2.32 1xe3A1 MET 164 HG2 0.02 0.08 -0.21 -0.04 2.63 2.49 1xe3A1 MET 164 HG3 -0.01 0.10 -0.03 -0.04 2.56 2.58 1xe3A1 MET 164 HE3 -0.23 0.00 -0.02 -0.04 2.10 1.81 1xe3A1 ASP 165 H 0.05 0.12 -0.15 -0.55 8.40 7.87 1xe3A1 ASP 165 HA 0.03 0.12 0.28 -0.75 4.63 4.31 1xe3A1 ASP 165 HB2 0.02 -0.04 0.07 -0.04 2.71 2.72 1xe3A1 ASP 165 HB3 0.01 0.08 -0.06 -0.04 2.70 2.69 1xe3A1 MET 166 H 0.03 0.13 -0.20 -0.55 8.47 7.88 1xe3A1 MET 166 HA 0.00 0.14 0.45 -0.75 4.52 4.36 1xe3A1 MET 166 HB2 0.00 0.01 0.05 -0.04 2.15 2.18 1xe3A1 MET 166 HB3 0.01 0.02 -0.03 -0.04 2.03 1.98 1xe3A1 MET 166 HG2 -0.02 0.03 -0.02 -0.04 2.63 2.58 1xe3A1 MET 166 HG3 -0.03 -0.03 0.06 -0.04 2.56 2.52 1xe3A1 MET 166 HE3 -0.01 -0.00 -0.09 -0.04 2.10 1.96 1xe3A1 VAL 167 H 0.07 0.16 -0.27 -0.55 8.24 7.65 1xe3A1 VAL 167 HA 0.05 0.08 0.60 -0.75 4.13 4.11 1xe3A1 VAL 167 HB 0.03 -0.03 0.02 -0.04 2.12 2.10 1xe3A1 VAL 167 HG13 0.03 0.00 0.01 -0.04 0.97 0.97 1xe3A1 VAL 167 HG23 0.12 0.02 -0.12 -0.04 0.95 0.93 1xe3A1 LYS 168 H 0.19 0.53 -0.03 -0.55 8.42 8.56 1xe3A1 LYS 168 HA -0.14 0.14 0.64 -0.75 4.32 4.20 1xe3A1 LYS 168 HB2 -0.55 -0.01 0.09 -0.04 1.87 1.35 1xe3A1 LYS 168 HB3 -0.06 0.11 0.15 -0.04 1.79 1.95 1xe3A1 LYS 168 HG2 -0.15 -0.01 -0.04 -0.04 1.46 1.22 1xe3A1 LYS 168 HG3 -0.15 -0.00 -0.35 -0.04 1.46 0.92 1xe3A1 LYS 168 HD2 -0.60 0.00 0.03 -0.04 1.69 1.08 1xe3A1 LYS 168 HD3 -0.57 -0.00 -0.01 -0.04 1.68 1.06 1xe3A1 LYS 168 HE2 -0.13 0.01 -0.05 -0.04 2.99 2.78 1xe3A1 LYS 168 HE3 -0.15 -0.01 -0.04 -0.04 2.99 2.74 1xe3A1 LYS 169 H 0.01 0.37 -0.18 -0.55 8.42 8.07 1xe3A1 LYS 169 HA 0.05 0.05 0.37 -0.75 4.32 4.03 1xe3A1 LYS 169 HB2 0.00 0.10 0.16 -0.04 1.87 2.08 1xe3A1 LYS 169 HB3 -0.03 0.06 0.05 -0.04 1.79 1.82 1xe3A1 LYS 169 HG2 0.12 -0.01 0.05 -0.04 1.46 1.57 1xe3A1 LYS 169 HG3 0.04 0.00 0.01 -0.04 1.46 1.47 1xe3A1 LYS 169 HD2 -0.11 -0.01 -0.06 -0.04 1.69 1.47 1xe3A1 LYS 169 HD3 -0.09 0.02 -0.05 -0.04 1.68 1.51 1xe3A1 LYS 169 HE2 0.02 0.01 -0.02 -0.04 2.99 2.96 1xe3A1 LYS 169 HE3 -0.02 -0.04 -0.03 -0.04 2.99 2.86 1xe3A1 LEU 170 H 0.02 0.41 -0.22 -0.55 8.37 8.03 1xe3A1 LEU 170 HA -0.01 0.05 0.46 -0.75 4.35 4.10 1xe3A1 LEU 170 HB2 0.03 0.08 0.09 -0.04 1.64 1.80 1xe3A1 LEU 170 HB3 0.02 -0.09 -0.09 -0.04 1.64 1.44 1xe3A1 LEU 170 HG -0.04 0.15 0.05 -0.04 1.64 1.76 1xe3A1 LEU 170 HD13 -0.01 -0.05 -0.10 -0.04 0.93 0.74 1xe3A1 LEU 170 HD23 -0.08 -0.01 -0.03 -0.04 0.89 0.73 1xe3A1 GLY 171 H 0.07 0.52 -0.20 -0.55 8.43 8.28 1xe3A1 GLY 171 HA2 0.07 0.13 0.36 -0.51 4.01 4.06 1xe3A1 GLY 171 HA3 0.06 0.26 0.35 -0.51 4.01 4.17 1xe3A1 ASP 172 H 0.08 0.40 -0.27 -0.55 8.40 8.05 1xe3A1 ASP 172 HA 0.02 -0.01 0.37 -0.75 4.63 4.26 1xe3A1 ASP 172 HB2 0.16 0.15 0.15 -0.04 2.71 3.13 1xe3A1 ASP 172 HB3 0.03 -0.04 0.10 -0.04 2.70 2.74 1xe3A1 TYR 173 H 0.26 0.32 -0.43 -0.55 8.29 7.89 1xe3A1 TYR 173 HA -0.00 0.16 0.83 -0.75 4.56 4.79 1xe3A1 TYR 173 HB2 0.00 0.02 0.13 -0.04 3.06 3.16 1xe3A1 TYR 173 HB3 0.00 -0.06 0.20 -0.04 2.98 3.08 1xe3A1 TYR 173 HD2 -0.00 0.07 -0.05 -0.04 7.15 7.12 1xe3A1 TYR 173 HE2 -0.01 -0.02 -0.03 -0.04 6.85 6.75 1xe3A1 GLY 174 H 0.08 0.40 -0.35 -0.55 8.43 8.02 1xe3A1 GLY 174 HA2 0.04 0.01 0.25 -0.51 4.01 3.79 1xe3A1 GLY 174 HA3 0.04 0.05 0.35 -0.51 4.01 3.94 1xe3A1 VAL 175 H 0.08 0.48 -0.23 -0.55 8.24 8.02 1xe3A1 VAL 175 HA 0.04 0.02 0.41 -0.75 4.13 3.85 1xe3A1 VAL 175 HB 0.04 -0.03 -0.37 -0.04 2.12 1.71 1xe3A1 VAL 175 HG13 0.01 -0.05 -0.40 -0.04 0.97 0.49 1xe3A1 VAL 175 HG23 0.03 0.02 -0.13 -0.04 0.95 0.83 1xe3A1 LEU 176 H 0.02 0.60 0.31 -0.55 8.37 8.75 1xe3A1 LEU 176 HA 0.03 0.07 0.20 -0.75 4.35 3.90 1xe3A1 LEU 176 HB2 0.02 -0.01 0.06 -0.04 1.64 1.67 1xe3A1 LEU 176 HB3 0.02 -0.07 -0.06 -0.04 1.64 1.49 1xe3A1 LEU 176 HG 0.03 0.11 0.11 -0.04 1.64 1.85 1xe3A1 LEU 176 HD13 0.04 -0.01 -0.23 -0.04 0.93 0.69 1xe3A1 LEU 176 HD23 0.04 0.01 -0.06 -0.04 0.89 0.84 1xe3A1 ALA 177 H -0.00 0.19 0.16 -0.55 8.40 8.20 1xe3A1 ALA 177 HA -0.05 0.15 0.75 -0.75 4.34 4.43 1xe3A1 ALA 177 HB3 -0.03 0.01 -0.32 -0.04 1.41 1.02 1xe3A1 VAL 178 H -0.08 0.67 0.32 -0.55 8.24 8.61 1xe3A1 VAL 178 HA -0.04 0.19 1.05 -0.75 4.13 4.57 1xe3A1 VAL 178 HB -0.08 0.01 -0.01 -0.04 2.12 2.00 1xe3A1 VAL 178 HG13 -0.15 0.04 0.06 -0.04 0.97 0.87 1xe3A1 VAL 178 HG23 -0.07 -0.00 -0.00 -0.04 0.95 0.84 1xe3A1 GLU 179 H -0.03 0.83 0.49 -0.55 8.60 9.33 1xe3A1 GLU 179 HA -0.02 0.15 0.50 -0.75 4.29 4.17 1xe3A1 GLU 179 HB2 -0.02 -0.14 0.27 -0.04 2.09 2.15 1xe3A1 GLU 179 HB3 -0.03 0.23 0.18 -0.04 1.99 2.34 1xe3A1 GLU 179 HG2 -0.04 0.10 -0.15 -0.04 2.34 2.21 1xe3A1 GLU 179 HG3 -0.04 0.04 -0.23 -0.04 2.34 2.08 1xe3A1 MET 180 H -0.01 0.16 0.22 -0.55 8.47 8.29 1xe3A1 MET 180 HA 0.00 0.21 1.13 -0.75 4.52 5.11 1xe3A1 MET 180 HB2 0.02 -0.01 0.08 -0.04 2.15 2.19 1xe3A1 MET 180 HB3 0.02 -0.01 0.20 -0.04 2.03 2.20 1xe3A1 MET 180 HG2 0.04 0.18 -0.26 -0.04 2.63 2.54 1xe3A1 MET 180 HG3 0.06 -0.08 -0.31 -0.04 2.56 2.18 1xe3A1 MET 180 HE3 0.04 0.01 -0.14 -0.04 2.10 1.98 1xe3A1 GLU 181 H -0.03 0.00 0.13 -0.55 8.60 8.16 1xe3A1 GLU 181 HA 0.00 0.23 0.93 -0.75 4.29 4.70 1xe3A1 GLU 181 HB2 -0.02 0.03 -0.00 -0.04 2.09 2.06 1xe3A1 GLU 181 HB3 0.00 0.06 -0.06 -0.04 1.99 1.95 1xe3A1 GLU 181 HG2 0.01 0.17 -0.07 -0.04 2.34 2.41 1xe3A1 GLU 181 HG3 0.01 0.04 -0.23 -0.04 2.34 2.12 1xe3A1 THR 182 H -0.08 0.03 0.03 -0.55 8.28 7.71 1xe3A1 THR 182 HA -0.20 0.12 -0.03 -0.75 4.39 3.52 1xe3A1 THR 182 HB -0.19 -0.03 -0.03 -0.04 4.32 4.03 1xe3A1 THR 182 HG23 -0.81 0.05 -0.28 -0.04 1.22 0.13 1xe3A1 THR 183 H -0.06 0.02 -0.20 -0.55 8.28 7.48 1xe3A1 THR 183 HA 0.00 0.17 0.33 -0.75 4.39 4.14 1xe3A1 THR 183 HB 0.01 0.02 -0.02 -0.04 4.32 4.28 1xe3A1 THR 183 HG23 0.04 -0.03 -0.15 -0.04 1.22 1.04 1xe3A1 ALA 184 H 0.02 0.11 -0.25 -0.55 8.40 7.73 1xe3A1 ALA 184 HA 0.07 0.08 0.37 -0.75 4.34 4.11 1xe3A1 ALA 184 HB3 0.04 0.02 0.05 -0.04 1.41 1.48 1xe3A1 LEU 185 H 0.03 0.31 -0.16 -0.55 8.37 8.01 1xe3A1 LEU 185 HA 0.12 0.08 0.37 -0.75 4.35 4.16 1xe3A1 LEU 185 HB2 0.07 -0.03 -0.05 -0.04 1.64 1.58 1xe3A1 LEU 185 HB3 0.03 0.01 -0.04 -0.04 1.64 1.59 1xe3A1 LEU 185 HG 0.26 0.04 -0.45 -0.04 1.64 1.45 1xe3A1 LEU 185 HD13 0.12 0.02 -0.09 -0.04 0.93 0.93 1xe3A1 LEU 185 HD23 0.14 0.01 -0.15 -0.04 0.89 0.85 1xe3A1 TYR 186 H 0.15 0.57 -0.15 -0.55 8.29 8.31 1xe3A1 TYR 186 HA 0.07 0.07 0.40 -0.75 4.56 4.35 1xe3A1 TYR 186 HB2 0.07 -0.01 -0.04 -0.04 3.06 3.04 1xe3A1 TYR 186 HB3 0.06 0.06 -0.32 -0.04 2.98 2.74 1xe3A1 TYR 186 HD2 0.04 0.04 -0.36 -0.04 7.15 6.83 1xe3A1 TYR 186 HE2 0.03 -0.05 -0.44 -0.04 6.85 6.35 1xe3A1 THR 187 H 0.22 0.49 -0.21 -0.55 8.28 8.23 1xe3A1 THR 187 HA 0.34 0.06 0.43 -0.75 4.39 4.46 1xe3A1 THR 187 HB 0.14 0.03 0.10 -0.04 4.32 4.55 1xe3A1 THR 187 HG23 0.01 -0.01 -0.15 -0.04 1.22 1.03 1xe3A1 LEU 188 H 0.14 0.41 -0.20 -0.55 8.37 8.17 1xe3A1 LEU 188 HA 0.01 0.08 0.54 -0.75 4.35 4.22 1xe3A1 LEU 188 HB2 0.15 0.06 0.06 -0.04 1.64 1.86 1xe3A1 LEU 188 HB3 0.23 0.01 -0.07 -0.04 1.64 1.76 1xe3A1 LEU 188 HG 0.08 0.04 0.03 -0.04 1.64 1.76 1xe3A1 LEU 188 HD13 0.10 -0.04 -0.04 -0.04 0.93 0.91 1xe3A1 LEU 188 HD23 0.08 -0.00 -0.03 -0.04 0.89 0.90 1xe3A1 ALA 189 H 0.16 0.41 -0.21 -0.55 8.40 8.21 1xe3A1 ALA 189 HA 0.16 0.04 0.32 -0.75 4.34 4.10 1xe3A1 ALA 189 HB3 0.11 0.05 -0.09 -0.04 1.41 1.44 1xe3A1 ALA 190 H 0.11 0.42 -0.24 -0.55 8.40 8.15 1xe3A1 ALA 190 HA 0.06 0.05 0.49 -0.75 4.34 4.18 1xe3A1 ALA 190 HB3 0.15 0.02 0.11 -0.04 1.41 1.64 1xe3A1 LYS 191 H -0.01 0.45 -0.17 -0.55 8.42 8.14 1xe3A1 LYS 191 HA -0.12 -0.01 0.43 -0.75 4.32 3.87 1xe3A1 LYS 191 HB2 -0.20 0.03 0.17 -0.04 1.87 1.82 1xe3A1 LYS 191 HB3 -0.50 0.10 0.16 -0.04 1.79 1.51 1xe3A1 LYS 191 HG2 -0.70 0.04 -0.17 -0.04 1.46 0.58 1xe3A1 LYS 191 HG3 -0.29 -0.04 0.04 -0.04 1.46 1.14 1xe3A1 LYS 191 HD2 -0.28 -0.06 -0.01 -0.04 1.69 1.30 1xe3A1 LYS 191 HD3 -0.86 0.00 -0.03 -0.04 1.68 0.76 1xe3A1 LYS 191 HE2 -0.30 0.03 -0.04 -0.04 2.99 2.64 1xe3A1 LYS 191 HE3 -0.20 -0.01 -0.01 -0.04 2.99 2.72 1xe3A1 TYR 192 H -0.01 0.43 -0.28 -0.55 8.29 7.88 1xe3A1 TYR 192 HA 0.02 0.12 0.64 -0.75 4.56 4.59 1xe3A1 TYR 192 HB2 0.04 0.03 0.03 -0.04 3.06 3.11 1xe3A1 TYR 192 HB3 0.03 0.01 0.08 -0.04 2.98 3.05 1xe3A1 TYR 192 HD2 0.03 0.07 -0.05 -0.04 7.15 7.15 1xe3A1 TYR 192 HE2 0.01 -0.06 -0.03 -0.04 6.85 6.73 1xe3A1 GLY 193 H 0.07 0.29 -0.33 -0.55 8.43 7.91 1xe3A1 GLY 193 HA2 0.05 -0.03 0.34 -0.51 4.01 3.87 1xe3A1 GLY 193 HA3 0.06 -0.01 0.45 -0.51 4.01 3.99 1xe3A1 VAL 194 H 0.09 0.56 0.07 -0.55 8.24 8.41 1xe3A1 VAL 194 HA 0.05 0.17 0.87 -0.75 4.13 4.47 1xe3A1 VAL 194 HB 0.06 0.13 0.23 -0.04 2.12 2.50 1xe3A1 VAL 194 HG13 0.07 0.07 -0.14 -0.04 0.97 0.93 1xe3A1 VAL 194 HG23 0.12 -0.03 -0.13 -0.04 0.95 0.87 1xe3A1 ASN 195 H 0.04 0.78 0.36 -0.55 8.53 9.17 1xe3A1 ASN 195 HA 0.01 0.08 0.73 -0.75 4.76 4.82 1xe3A1 ASN 195 HB2 0.02 0.05 0.24 -0.04 2.88 3.14 1xe3A1 ASN 195 HB3 0.01 -0.13 0.05 -0.04 2.79 2.68 1xe3A1 ASN 195 HD21 0.02 0.03 0.00 -0.04 7.03 7.04 1xe3A1 ASN 195 HD22 0.02 -0.00 0.01 -0.04 7.74 7.72 1xe3A1 ALA 196 H -0.04 0.14 0.30 -0.55 8.40 8.26 1xe3A1 ALA 196 HA 0.07 0.38 1.02 -0.75 4.34 5.04 1xe3A1 ALA 196 HB3 0.14 -0.01 -0.09 -0.04 1.41 1.42 1xe3A1 LEU 197 H 0.15 0.58 0.37 -0.55 8.37 8.93 1xe3A1 LEU 197 HA 0.20 0.08 0.57 -0.75 4.35 4.45 1xe3A1 LEU 197 HB2 0.02 0.03 -0.19 -0.04 1.64 1.46 1xe3A1 LEU 197 HB3 0.06 0.01 -0.07 -0.04 1.64 1.60 1xe3A1 LEU 197 HG 0.11 0.04 -0.25 -0.04 1.64 1.50 1xe3A1 LEU 197 HD13 0.06 0.00 0.02 -0.04 0.93 0.97 1xe3A1 LEU 197 HD23 0.03 -0.00 -0.30 -0.04 0.89 0.58 1xe3A1 SER 198 H 0.39 0.25 0.16 -0.55 8.46 8.71 1xe3A1 SER 198 HA 0.08 0.24 0.95 -0.75 4.49 5.00 1xe3A1 SER 198 HB2 -0.07 -0.01 0.10 -0.04 3.95 3.93 1xe3A1 SER 198 HB3 -0.02 -0.00 -0.08 -0.04 3.93 3.79 1xe3A1 VAL 199 H 0.05 0.93 0.24 -0.55 8.24 8.91 1xe3A1 VAL 199 HA 0.05 0.27 0.92 -0.75 4.13 4.62 1xe3A1 VAL 199 HB 0.04 0.01 0.10 -0.04 2.12 2.22 1xe3A1 VAL 199 HG13 0.04 0.01 -0.16 -0.04 0.97 0.82 1xe3A1 VAL 199 HG23 0.05 -0.00 -0.25 -0.04 0.95 0.71 1xe3A1 LEU 200 H 0.04 0.76 0.21 -0.55 8.37 8.83 1xe3A1 LEU 200 HA 0.02 0.21 0.67 -0.75 4.35 4.50 1xe3A1 LEU 200 HB2 0.01 0.00 -0.11 -0.04 1.64 1.50 1xe3A1 LEU 200 HB3 -0.00 -0.02 -0.43 -0.04 1.64 1.16 1xe3A1 LEU 200 HG -0.01 -0.01 -0.32 -0.04 1.64 1.25 1xe3A1 LEU 200 HD13 -0.00 -0.03 -0.45 -0.04 0.93 0.41 1xe3A1 LEU 200 HD23 -0.01 -0.00 -0.30 -0.04 0.89 0.54 1xe3A1 THR 201 H 0.01 0.53 0.42 -0.55 8.28 8.69 1xe3A1 THR 201 HA 0.03 0.34 1.21 -0.75 4.39 5.22 1xe3A1 THR 201 HB -0.00 -0.10 -0.05 -0.04 4.32 4.13 1xe3A1 THR 201 HG23 0.02 0.01 -0.11 -0.04 1.22 1.11 1xe3A1 VAL 202 H 0.02 0.86 0.18 -0.55 8.24 8.75 1xe3A1 VAL 202 HA -0.01 0.11 0.58 -0.75 4.13 4.05 1xe3A1 VAL 202 HB 0.04 -0.03 0.27 -0.04 2.12 2.35 1xe3A1 VAL 202 HG13 -0.00 -0.04 -0.24 -0.04 0.97 0.65 1xe3A1 VAL 202 HG23 0.02 0.04 -0.13 -0.04 0.95 0.84 1xe3A1 SER 203 H -0.02 0.48 0.49 -0.55 8.46 8.86 1xe3A1 SER 203 HA -0.01 0.12 0.73 -0.75 4.49 4.57 1xe3A1 SER 203 HB2 -0.02 0.01 0.06 -0.04 3.95 3.96 1xe3A1 SER 203 HB3 -0.04 -0.00 0.09 -0.04 3.93 3.94 1xe3A1 ASP 204 H -0.03 0.23 0.28 -0.55 8.40 8.33 1xe3A1 ASP 204 HA 0.02 0.17 0.44 -0.75 4.63 4.50 1xe3A1 ASP 204 HB2 -0.01 0.19 0.10 -0.04 2.71 2.94 1xe3A1 ASP 204 HB3 -0.01 0.04 0.08 -0.04 2.70 2.77 1xe3A1 HIS 205 H 0.09 0.94 0.20 -0.55 8.41 9.08 1xe3A1 HIS 205 HA -0.03 0.11 1.03 -0.75 4.63 4.98 1xe3A1 HIS 205 HB2 0.01 0.04 0.04 -0.04 3.26 3.32 1xe3A1 HIS 205 HB3 0.01 -0.19 0.16 -0.04 3.20 3.14 1xe3A1 HIS 205 HD2 0.04 0.32 -0.00 -0.04 6.97 7.28 1xe3A1 HIS 205 HE1 0.27 0.03 -0.27 -0.04 7.75 7.74 1xe3A1 ILE 206 H -0.30 0.59 0.18 -0.55 8.25 8.16 1xe3A1 ILE 206 HA -0.21 0.09 0.28 -0.75 4.18 3.58 1xe3A1 ILE 206 HB -0.51 0.22 0.13 -0.04 1.89 1.69 1xe3A1 ILE 206 HG12 -0.32 0.02 0.01 -0.04 1.49 1.15 1xe3A1 ILE 206 HG13 -0.25 -0.07 -0.08 -0.04 1.21 0.77 1xe3A1 ILE 206 HG23 -0.93 -0.01 -0.09 -0.04 0.93 -0.14 1xe3A1 ILE 206 HD13 -0.26 0.01 -0.09 -0.04 0.88 0.50 1xe3A1 PHE 207 H 0.47 -0.02 -0.25 -0.55 8.34 7.98 1xe3A1 PHE 207 HA 0.06 0.25 0.91 -0.75 4.62 5.09 1xe3A1 PHE 207 HB2 0.24 -0.01 -0.02 -0.04 3.15 3.32 1xe3A1 PHE 207 HB3 0.06 0.05 -0.02 -0.04 3.06 3.10 1xe3A1 PHE 207 HD2 0.07 0.03 -0.05 -0.04 7.28 7.28 1xe3A1 PHE 207 HE2 0.00 0.03 -0.05 -0.04 7.38 7.31 1xe3A1 PHE 207 HZ -0.00 -0.11 -0.09 -0.04 7.32 7.07 1xe3A1 THR 208 H 0.17 -0.01 -0.02 -0.55 8.28 7.87 1xe3A1 THR 208 HA -0.02 0.19 0.54 -0.75 4.39 4.35 1xe3A1 THR 208 HB -0.12 0.06 0.15 -0.04 4.32 4.36 1xe3A1 THR 208 HG23 -0.51 0.02 0.04 -0.04 1.22 0.73 1xe3A1 GLY 209 H 0.08 0.21 -0.35 -0.55 8.43 7.82 1xe3A1 GLY 209 HA2 0.02 0.06 0.23 -0.51 4.01 3.81 1xe3A1 GLY 209 HA3 0.02 0.12 0.49 -0.51 4.01 4.13 1xe3A1 GLU 210 H 0.03 -0.04 -0.42 -0.55 8.60 7.62 1xe3A1 GLU 210 HA 0.02 0.09 0.40 -0.75 4.29 4.05 1xe3A1 GLU 210 HB2 0.05 -0.11 0.11 -0.04 2.09 2.11 1xe3A1 GLU 210 HB3 0.04 0.03 0.03 -0.04 1.99 2.05 1xe3A1 GLU 210 HG2 -0.01 0.07 0.00 -0.04 2.34 2.36 1xe3A1 GLU 210 HG3 -0.01 0.01 0.04 -0.04 2.34 2.35 1xe3A1 GLU 211 H 0.02 0.22 0.29 -0.55 8.60 8.58 1xe3A1 GLU 211 HA 0.02 0.14 0.97 -0.75 4.29 4.66 1xe3A1 GLU 211 HB2 0.01 -0.04 0.17 -0.04 2.09 2.19 1xe3A1 GLU 211 HB3 0.01 0.07 -0.03 -0.04 1.99 2.00 1xe3A1 GLU 211 HG2 0.01 0.14 0.04 -0.04 2.34 2.49 1xe3A1 GLU 211 HG3 0.01 -0.05 -0.04 -0.04 2.34 2.22 1xe3A1 THR 212 H 0.00 0.30 0.33 -0.55 8.28 8.36 1xe3A1 THR 212 HA 0.01 0.08 0.88 -0.75 4.39 4.60 1xe3A1 THR 212 HB 0.01 0.03 -0.25 -0.04 4.32 4.06 1xe3A1 THR 212 HG23 -0.01 0.04 -0.01 -0.04 1.22 1.21 1xe3A1 THR 213 H -0.00 0.13 0.21 -0.55 8.28 8.07 1xe3A1 THR 213 HA -0.01 0.19 0.77 -0.75 4.39 4.58 1xe3A1 THR 213 HB -0.00 0.05 0.18 -0.04 4.32 4.51 1xe3A1 THR 213 HG23 -0.01 -0.13 0.04 -0.04 1.22 1.08 1xe3A1 SER 214 H -0.03 0.20 0.19 -0.55 8.46 8.28 1xe3A1 SER 214 HA -0.07 0.16 0.61 -0.75 4.49 4.44 1xe3A1 SER 214 HB2 -0.12 0.05 0.09 -0.04 3.95 3.94 1xe3A1 SER 214 HB3 -0.07 0.02 0.16 -0.04 3.93 4.01 1xe3A1 GLU 215 H -0.03 0.10 0.01 -0.55 8.60 8.14 1xe3A1 GLU 215 HA -0.01 0.13 0.52 -0.75 4.29 4.17 1xe3A1 GLU 215 HB2 -0.01 -0.08 0.08 -0.04 2.09 2.04 1xe3A1 GLU 215 HB3 0.00 0.09 -0.06 -0.04 1.99 1.98 1xe3A1 GLU 215 HG2 -0.02 -0.04 0.07 -0.04 2.34 2.31 1xe3A1 GLU 215 HG3 -0.01 0.03 0.05 -0.04 2.34 2.37 1xe3A1 GLU 216 H -0.01 -0.04 -0.38 -0.55 8.60 7.63 1xe3A1 GLU 216 HA 0.01 0.13 0.50 -0.75 4.29 4.18 1xe3A1 GLU 216 HB2 0.00 -0.05 0.14 -0.04 2.09 2.14 1xe3A1 GLU 216 HB3 -0.00 0.14 0.18 -0.04 1.99 2.26 1xe3A1 GLU 216 HG2 0.01 0.06 -0.05 -0.04 2.34 2.33 1xe3A1 GLU 216 HG3 0.01 0.05 0.10 -0.04 2.34 2.47 1xe3A1 ARG 217 H -0.01 0.27 -0.30 -0.55 8.46 7.87 1xe3A1 ARG 217 HA 0.02 0.15 0.71 -0.75 4.34 4.46 1xe3A1 ARG 217 HB2 -0.05 0.07 0.11 -0.04 1.90 1.98 1xe3A1 ARG 217 HB3 -0.01 -0.08 0.12 -0.04 1.80 1.79 1xe3A1 ARG 217 HG2 -0.00 0.02 -0.03 -0.04 1.67 1.62 1xe3A1 ARG 217 HG3 -0.02 0.17 0.00 -0.04 1.67 1.79 1xe3A1 ARG 217 HD2 -0.05 -0.03 -0.07 -0.04 3.22 3.03 1xe3A1 ARG 217 HD3 -0.03 -0.02 -0.02 -0.04 3.22 3.11 1xe3A1 GLN 218 H 0.03 0.30 -0.42 -0.55 8.47 7.83 1xe3A1 GLN 218 HA 0.17 -0.01 0.25 -0.75 4.36 4.01 1xe3A1 GLN 218 HB2 0.04 0.31 0.20 -0.04 2.15 2.66 1xe3A1 GLN 218 HB3 0.07 0.02 -0.08 -0.04 2.02 1.99 1xe3A1 GLN 218 HG2 0.01 0.03 0.03 -0.04 2.40 2.43 1xe3A1 GLN 218 HG3 0.01 -0.03 0.06 -0.04 2.39 2.38 1xe3A1 GLN 218 HE21 -0.03 0.03 -0.03 -0.04 6.97 6.90 1xe3A1 GLN 218 HE22 0.16 -0.03 -0.02 -0.04 7.69 7.75 1xe3A1 THR 219 H 0.05 0.21 -0.13 -0.55 8.28 7.85 1xe3A1 THR 219 HA 0.06 0.09 0.46 -0.75 4.39 4.25 1xe3A1 THR 219 HB 0.02 0.07 0.01 -0.04 4.32 4.38 1xe3A1 THR 219 HG23 0.02 0.01 0.03 -0.04 1.22 1.25 1xe3A1 THR 220 H 0.04 0.14 -0.21 -0.55 8.28 7.71 1xe3A1 THR 220 HA 0.01 0.10 0.46 -0.75 4.39 4.21 1xe3A1 THR 220 HB 0.05 0.07 0.17 -0.04 4.32 4.57 1xe3A1 THR 220 HG23 0.01 0.01 -0.09 -0.04 1.22 1.11 1xe3A1 PHE 221 H 0.20 0.66 0.05 -0.55 8.34 8.70 1xe3A1 PHE 221 HA -0.01 -0.01 0.37 -0.75 4.62 4.22 1xe3A1 PHE 221 HB2 -0.02 -0.01 0.03 -0.04 3.15 3.11 1xe3A1 PHE 221 HB3 -0.00 0.07 0.06 -0.04 3.06 3.15 1xe3A1 PHE 221 HD2 -0.05 0.00 -0.04 -0.04 7.28 7.15 1xe3A1 PHE 221 HE2 -0.10 0.00 -0.08 -0.04 7.38 7.17 1xe3A1 PHE 221 HZ 0.04 0.01 -0.06 -0.04 7.32 7.27 1xe3A1 ASN 222 H 0.09 0.62 -0.18 -0.55 8.53 8.51 1xe3A1 ASN 222 HA -0.15 -0.01 0.47 -0.75 4.76 4.31 1xe3A1 ASN 222 HB2 0.09 0.13 0.13 -0.04 2.88 3.19 1xe3A1 ASN 222 HB3 0.19 -0.01 -0.05 -0.04 2.79 2.88 1xe3A1 ASN 222 HD21 0.20 -0.07 -0.04 -0.04 7.03 7.09 1xe3A1 ASN 222 HD22 0.11 -0.01 -0.05 -0.04 7.74 7.75 1xe3A1 GLU 223 H 0.02 0.45 -0.15 -0.55 8.60 8.37 1xe3A1 GLU 223 HA 0.02 0.05 0.62 -0.75 4.29 4.22 1xe3A1 GLU 223 HB2 -0.00 0.10 0.16 -0.04 2.09 2.31 1xe3A1 GLU 223 HB3 -0.01 -0.04 0.01 -0.04 1.99 1.91 1xe3A1 GLU 223 HG2 0.02 0.15 0.13 -0.04 2.34 2.59 1xe3A1 GLU 223 HG3 -0.00 0.02 0.04 -0.04 2.34 2.35 1xe3A1 MET 224 H -0.03 0.60 -0.11 -0.55 8.47 8.38 1xe3A1 MET 224 HA -0.04 0.02 0.42 -0.75 4.52 4.17 1xe3A1 MET 224 HB2 0.05 0.13 0.10 -0.04 2.15 2.39 1xe3A1 MET 224 HB3 0.02 -0.07 -0.06 -0.04 2.03 1.88 1xe3A1 MET 224 HG2 0.02 -0.05 -0.12 -0.04 2.63 2.44 1xe3A1 MET 224 HG3 0.02 0.11 -0.08 -0.04 2.56 2.57 1xe3A1 MET 224 HE3 0.10 -0.05 -0.21 -0.04 2.10 1.90 1xe3A1 ILE 225 H -0.32 0.54 -0.12 -0.55 8.25 7.80 1xe3A1 ILE 225 HA -0.29 0.00 0.44 -0.75 4.18 3.58 1xe3A1 ILE 225 HB -0.52 -0.06 0.05 -0.04 1.89 1.32 1xe3A1 ILE 225 HG12 -1.95 -0.02 -0.03 -0.04 1.49 -0.54 1xe3A1 ILE 225 HG13 -1.47 0.11 -0.16 -0.04 1.21 -0.35 1xe3A1 ILE 225 HG23 -0.88 0.01 0.01 -0.04 0.93 0.02 1xe3A1 ILE 225 HD13 -1.01 -0.02 -0.14 -0.04 0.88 -0.33 1xe3A1 GLU 226 H -0.24 0.45 -0.24 -0.55 8.60 8.03 1xe3A1 GLU 226 HA -0.19 0.03 0.39 -0.75 4.29 3.76 1xe3A1 GLU 226 HB2 0.16 0.02 0.11 -0.04 2.09 2.33 1xe3A1 GLU 226 HB3 0.02 0.13 0.15 -0.04 1.99 2.24 1xe3A1 GLU 226 HG2 0.07 0.01 -0.23 -0.04 2.34 2.15 1xe3A1 GLU 226 HG3 0.20 -0.05 0.02 -0.04 2.34 2.47 1xe3A1 ILE 227 H -0.08 0.44 -0.30 -0.55 8.25 7.76 1xe3A1 ILE 227 HA -0.02 0.04 0.44 -0.75 4.18 3.90 1xe3A1 ILE 227 HB -0.04 0.06 0.12 -0.04 1.89 1.99 1xe3A1 ILE 227 HG12 -0.02 -0.07 -0.14 -0.04 1.49 1.23 1xe3A1 ILE 227 HG13 -0.02 0.08 -0.04 -0.04 1.21 1.19 1xe3A1 ILE 227 HG23 -0.02 -0.01 -0.18 -0.04 0.93 0.68 1xe3A1 ILE 227 HD13 -0.02 -0.00 -0.23 -0.04 0.88 0.59 1xe3A1 ALA 228 H -0.11 0.60 -0.16 -0.55 8.40 8.19 1xe3A1 ALA 228 HA -0.04 -0.03 0.31 -0.75 4.34 3.82 1xe3A1 ALA 228 HB3 -0.09 0.01 0.02 -0.04 1.41 1.31 1xe3A1 LEU 229 H -0.22 0.64 -0.16 -0.55 8.37 8.07 1xe3A1 LEU 229 HA -0.18 -0.01 0.36 -0.75 4.35 3.77 1xe3A1 LEU 229 HB2 -0.49 0.06 0.10 -0.04 1.64 1.26 1xe3A1 LEU 229 HB3 -0.98 0.01 -0.15 -0.04 1.64 0.48 1xe3A1 LEU 229 HG -0.46 0.08 -0.03 -0.04 1.64 1.18 1xe3A1 LEU 229 HD13 -0.98 -0.02 -0.15 -0.04 0.93 -0.27 1xe3A1 LEU 229 HD23 -0.33 -0.02 -0.14 -0.04 0.89 0.37 1xe3A1 ASP 230 H -0.00 0.52 -0.15 -0.55 8.40 8.22 1xe3A1 ASP 230 HA 0.16 0.04 0.38 -0.75 4.63 4.46 1xe3A1 ASP 230 HB2 0.04 0.07 0.13 -0.04 2.71 2.90 1xe3A1 ASP 230 HB3 0.05 -0.06 -0.06 -0.04 2.70 2.58 1xe3A1 ALA 231 H -0.01 0.54 -0.27 -0.55 8.40 8.11 1xe3A1 ALA 231 HA 0.00 -0.04 0.31 -0.75 4.34 3.86 1xe3A1 ALA 231 HB3 -0.01 -0.03 0.01 -0.04 1.41 1.34 1xe3A1 ALA 232 H -0.01 0.38 -0.52 -0.55 8.40 7.70 1xe3A1 ALA 232 HA 0.01 -0.03 0.09 -0.75 4.34 3.65 1xe3A1 ALA 232 HB3 -0.01 0.00 -0.01 -0.04 1.41 1.35