============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 3 1.000 49.780 7.504 -0.715 -99.200 -91.000 PHE 6 1.000 53.579 5.900 4.828 -99.200 -91.000 HIS 17 0.900 53.157 13.902 -4.460 -99.200 -91.000 PHE 55 1.000 47.201 -5.870 -4.322 -99.200 -91.000 HIS 98 0.900 59.618 -0.106 -12.167 -99.200 -91.000 TYR 105 0.840 42.165 -11.897 -18.854 -99.200 -91.000 TYR 110 0.840 45.058 -22.314 -22.341 -99.200 -91.000 TYR 134 0.840 48.629 -20.112 -19.238 -99.200 -91.000 PHE 161 1.000 38.738 -19.883 -9.175 -99.200 -91.000 PHE 181 1.000 45.369 -6.912 0.749 -99.200 -91.000 TRP 188 1.040 41.214 -21.865 1.662 -99.200 -91.000 TRP6 188 1.020 41.357 -20.069 0.138 -99.200 -91.000 TYR 196 0.840 50.154 -22.477 1.545 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gxsA1 MET 1 HA -0.01 -0.08 0.20 -0.75 4.52 3.88 2gxsA1 MET 1 HB2 0.13 -0.01 -0.03 -0.04 2.15 2.21 2gxsA1 MET 1 HB3 -0.03 0.02 -0.01 -0.04 2.03 1.97 2gxsA1 MET 1 HG2 -0.09 -0.02 0.04 -0.04 2.63 2.52 2gxsA1 MET 1 HG3 -0.02 -0.02 0.03 -0.04 2.56 2.51 2gxsA1 MET 1 HE3 -0.57 0.01 -0.05 -0.04 2.10 1.45 2gxsA1 GLU 2 H 0.03 0.07 0.13 -0.55 8.60 8.28 2gxsA1 GLU 2 HA -0.01 0.00 0.96 -0.75 4.29 4.49 2gxsA1 GLU 2 HB2 0.08 0.00 0.08 -0.04 2.09 2.20 2gxsA1 GLU 2 HB3 0.13 0.00 0.17 -0.04 1.99 2.24 2gxsA1 GLU 2 HG2 0.02 0.00 -0.07 -0.04 2.34 2.25 2gxsA1 GLU 2 HG3 0.04 0.00 0.00 -0.04 2.34 2.34 2gxsA1 PHE 3 H 0.09 0.67 0.21 -0.55 8.34 8.75 2gxsA1 PHE 3 HA 0.20 0.10 0.36 -0.75 4.62 4.53 2gxsA1 PHE 3 HB2 0.11 0.04 0.06 -0.04 3.15 3.32 2gxsA1 PHE 3 HB3 0.04 0.04 -0.07 -0.04 3.06 3.02 2gxsA1 PHE 3 HD2 -0.04 0.03 -0.32 -0.04 7.28 6.90 2gxsA1 PHE 3 HE2 -0.09 -0.04 -0.28 -0.04 7.38 6.93 2gxsA1 PHE 3 HZ -0.07 -0.09 -0.15 -0.04 7.32 6.96 2gxsA1 LYS 4 H 0.28 0.06 -0.21 -0.55 8.42 7.99 2gxsA1 LYS 4 HA 0.17 0.00 0.39 -0.75 4.32 4.13 2gxsA1 LYS 4 HB2 0.13 0.00 0.10 -0.04 1.87 2.05 2gxsA1 LYS 4 HB3 0.23 0.00 0.08 -0.04 1.79 2.06 2gxsA1 LYS 4 HG2 0.11 0.00 -0.05 -0.04 1.46 1.48 2gxsA1 LYS 4 HG3 0.07 0.08 -0.36 -0.04 1.46 1.21 2gxsA1 LYS 4 HD2 0.07 0.00 -0.03 -0.04 1.69 1.68 2gxsA1 LYS 4 HD3 0.09 0.00 -0.01 -0.04 1.68 1.72 2gxsA1 LYS 4 HE2 0.03 0.01 -0.06 -0.04 2.99 2.93 2gxsA1 LYS 4 HE3 0.03 0.01 -0.03 -0.04 2.99 2.96 2gxsA1 ASP 5 H 0.15 0.39 -0.51 -0.55 8.40 7.89 2gxsA1 ASP 5 HA -0.06 0.10 0.62 -0.75 4.63 4.55 2gxsA1 ASP 5 HB2 -0.37 0.14 0.05 -0.04 2.71 2.49 2gxsA1 ASP 5 HB3 -0.30 0.02 0.10 -0.04 2.70 2.47 2gxsA1 PHE 6 H 0.33 0.34 -0.26 -0.55 8.34 8.19 2gxsA1 PHE 6 HA 0.03 0.18 0.62 -0.75 4.62 4.70 2gxsA1 PHE 6 HB2 0.11 0.04 0.02 -0.04 3.15 3.27 2gxsA1 PHE 6 HB3 0.06 0.05 -0.08 -0.04 3.06 3.05 2gxsA1 PHE 6 HD2 0.04 0.04 -0.05 -0.04 7.28 7.27 2gxsA1 PHE 6 HE2 -0.05 0.03 -0.20 -0.04 7.38 7.12 2gxsA1 PHE 6 HZ -0.05 0.01 -0.07 -0.04 7.32 7.17 2gxsA1 PRO 7 HA 0.06 0.10 0.51 -0.51 4.44 4.60 2gxsA1 PRO 7 HB2 0.05 0.04 0.14 -0.04 2.28 2.48 2gxsA1 PRO 7 HB3 0.04 0.01 0.07 -0.04 2.02 2.10 2gxsA1 PRO 7 HG2 0.10 0.06 0.10 -0.04 2.03 2.24 2gxsA1 PRO 7 HG3 0.06 0.05 0.07 -0.04 2.03 2.16 2gxsA1 PRO 7 HD2 0.24 0.05 0.09 -0.04 3.68 4.02 2gxsA1 PRO 7 HD3 0.06 0.16 0.16 -0.04 3.65 3.98 2gxsA1 LEU 8 H 0.09 0.55 0.24 -0.55 8.37 8.70 2gxsA1 LEU 8 HA 0.04 0.15 0.76 -0.75 4.35 4.55 2gxsA1 LEU 8 HB2 0.08 0.06 -0.02 -0.04 1.64 1.72 2gxsA1 LEU 8 HB3 0.01 -0.06 -0.07 -0.04 1.64 1.48 2gxsA1 LEU 8 HG 0.14 -0.03 -0.53 -0.04 1.64 1.18 2gxsA1 LEU 8 HD13 0.10 0.01 -0.12 -0.04 0.93 0.88 2gxsA1 LEU 8 HD23 0.03 0.02 -0.10 -0.04 0.89 0.79 2gxsA1 LYS 9 H 0.01 0.18 0.13 -0.55 8.42 8.18 2gxsA1 LYS 9 HA -0.00 0.16 0.42 -0.75 4.32 4.14 2gxsA1 LYS 9 HB2 -0.03 -0.03 0.13 -0.04 1.87 1.90 2gxsA1 LYS 9 HB3 -0.03 -0.07 0.10 -0.04 1.79 1.74 2gxsA1 LYS 9 HG2 -0.01 0.02 0.05 -0.04 1.46 1.48 2gxsA1 LYS 9 HG3 -0.01 0.08 0.09 -0.04 1.46 1.59 2gxsA1 LYS 9 HD2 -0.07 0.03 0.04 -0.04 1.69 1.65 2gxsA1 LYS 9 HD3 -0.05 -0.08 0.04 -0.04 1.68 1.55 2gxsA1 LYS 9 HE2 -0.05 -0.00 0.01 -0.04 2.99 2.91 2gxsA1 LYS 9 HE3 -0.02 -0.05 0.02 -0.04 2.99 2.90 2gxsA1 PRO 10 HA -0.02 0.08 0.44 -0.51 4.44 4.43 2gxsA1 PRO 10 HB2 -0.01 0.02 0.06 -0.04 2.28 2.31 2gxsA1 PRO 10 HB3 0.00 0.04 0.11 -0.04 2.02 2.13 2gxsA1 PRO 10 HG2 -0.00 0.06 0.11 -0.04 2.03 2.15 2gxsA1 PRO 10 HG3 0.00 0.09 0.13 -0.04 2.03 2.22 2gxsA1 PRO 10 HD2 -0.02 0.09 0.23 -0.04 3.68 3.94 2gxsA1 PRO 10 HD3 -0.00 0.21 0.26 -0.04 3.65 4.08 2gxsA1 GLU 11 H -0.03 0.17 -0.16 -0.55 8.60 8.04 2gxsA1 GLU 11 HA -0.03 0.06 0.41 -0.75 4.29 3.97 2gxsA1 GLU 11 HB2 -0.04 0.08 -0.10 -0.04 2.09 1.99 2gxsA1 GLU 11 HB3 -0.03 0.04 0.03 -0.04 1.99 1.99 2gxsA1 GLU 11 HG2 -0.04 0.05 0.01 -0.04 2.34 2.32 2gxsA1 GLU 11 HG3 -0.03 -0.04 0.03 -0.04 2.34 2.27 2gxsA1 ILE 12 H -0.04 0.22 -0.33 -0.55 8.25 7.54 2gxsA1 ILE 12 HA -0.07 0.16 0.57 -0.75 4.18 4.10 2gxsA1 ILE 12 HB -0.04 0.11 0.07 -0.04 1.89 1.98 2gxsA1 ILE 12 HG12 -0.01 0.23 0.06 -0.04 1.49 1.73 2gxsA1 ILE 12 HG13 -0.02 -0.11 0.01 -0.04 1.21 1.05 2gxsA1 ILE 12 HG23 -0.10 -0.01 -0.12 -0.04 0.93 0.67 2gxsA1 ILE 12 HD13 0.01 -0.00 -0.08 -0.04 0.88 0.76 2gxsA1 LEU 13 H -0.08 0.48 -0.10 -0.55 8.37 8.12 2gxsA1 LEU 13 HA -0.28 -0.02 0.33 -0.75 4.35 3.64 2gxsA1 LEU 13 HB2 -0.09 0.10 0.16 -0.04 1.64 1.77 2gxsA1 LEU 13 HB3 -0.26 -0.07 -0.02 -0.04 1.64 1.26 2gxsA1 LEU 13 HG -0.02 0.10 -0.13 -0.04 1.64 1.55 2gxsA1 LEU 13 HD13 0.05 0.01 -0.01 -0.04 0.93 0.93 2gxsA1 LEU 13 HD23 0.04 0.01 -0.22 -0.04 0.89 0.68 2gxsA1 GLU 14 H -0.11 0.73 -0.08 -0.55 8.60 8.59 2gxsA1 GLU 14 HA -0.05 -0.02 0.34 -0.75 4.29 3.80 2gxsA1 GLU 14 HB2 -0.04 0.09 0.11 -0.04 2.09 2.21 2gxsA1 GLU 14 HB3 -0.01 -0.04 -0.03 -0.04 1.99 1.88 2gxsA1 GLU 14 HG2 0.02 -0.07 0.04 -0.04 2.34 2.29 2gxsA1 GLU 14 HG3 -0.02 0.30 0.04 -0.04 2.34 2.62 2gxsA1 ALA 15 H -0.10 0.44 -0.36 -0.55 8.40 7.84 2gxsA1 ALA 15 HA -0.04 -0.00 0.54 -0.75 4.34 4.08 2gxsA1 ALA 15 HB3 -0.07 0.05 0.12 -0.04 1.41 1.47 2gxsA1 LEU 16 H -0.20 0.59 -0.05 -0.55 8.37 8.17 2gxsA1 LEU 16 HA -0.16 -0.04 0.47 -0.75 4.35 3.87 2gxsA1 LEU 16 HB2 -0.34 0.12 0.18 -0.04 1.64 1.55 2gxsA1 LEU 16 HB3 -0.36 -0.04 0.02 -0.04 1.64 1.22 2gxsA1 LEU 16 HG -0.31 0.22 0.01 -0.04 1.64 1.53 2gxsA1 LEU 16 HD13 -0.87 -0.03 -0.12 -0.04 0.93 -0.13 2gxsA1 LEU 16 HD23 -0.41 -0.04 -0.05 -0.04 0.89 0.35 2gxsA1 HIS 17 H -0.20 0.65 -0.11 -0.55 8.41 8.21 2gxsA1 HIS 17 HA 0.01 0.02 0.19 -0.75 4.63 4.10 2gxsA1 HIS 17 HB2 0.00 0.12 0.12 -0.04 3.26 3.46 2gxsA1 HIS 17 HB3 0.01 -0.06 -0.03 -0.04 3.20 3.08 2gxsA1 HIS 17 HD2 0.07 0.19 0.03 -0.04 6.97 7.22 2gxsA1 HIS 17 HE1 0.05 -0.03 -0.04 -0.04 7.75 7.68 2gxsA1 GLY 18 H 0.04 0.58 -0.14 -0.55 8.43 8.37 2gxsA1 GLY 18 HA2 0.04 -0.03 0.46 -0.51 4.01 3.97 2gxsA1 GLY 18 HA3 0.01 0.05 0.31 -0.51 4.01 3.88 2gxsA1 ARG 19 H -0.00 0.47 -0.37 -0.55 8.46 8.01 2gxsA1 ARG 19 HA 0.00 0.12 0.84 -0.75 4.34 4.55 2gxsA1 ARG 19 HB2 -0.03 0.08 0.15 -0.04 1.90 2.05 2gxsA1 ARG 19 HB3 -0.02 -0.13 0.16 -0.04 1.80 1.77 2gxsA1 ARG 19 HG2 -0.02 -0.07 0.01 -0.04 1.67 1.54 2gxsA1 ARG 19 HG3 -0.03 0.09 -0.06 -0.04 1.67 1.63 2gxsA1 ARG 19 HD2 -0.05 -0.01 -0.05 -0.04 3.22 3.07 2gxsA1 ARG 19 HD3 -0.07 0.07 -0.06 -0.04 3.22 3.12 2gxsA1 GLY 20 H 0.05 0.58 -0.26 -0.55 8.43 8.25 2gxsA1 GLY 20 HA2 0.04 0.03 0.27 -0.51 4.01 3.84 2gxsA1 GLY 20 HA3 0.03 0.06 0.55 -0.51 4.01 4.14 2gxsA1 LEU 21 H 0.06 0.52 -0.15 -0.55 8.37 8.25 2gxsA1 LEU 21 HA 0.13 0.08 0.71 -0.75 4.35 4.52 2gxsA1 LEU 21 HB2 -0.06 0.03 0.06 -0.04 1.64 1.63 2gxsA1 LEU 21 HB3 0.12 -0.08 -0.08 -0.04 1.64 1.56 2gxsA1 LEU 21 HG 0.00 0.13 -0.24 -0.04 1.64 1.49 2gxsA1 LEU 21 HD13 -0.09 -0.02 -0.03 -0.04 0.93 0.74 2gxsA1 LEU 21 HD23 0.05 -0.00 -0.11 -0.04 0.89 0.79 2gxsA1 THR 22 H 0.19 0.12 0.17 -0.55 8.28 8.22 2gxsA1 THR 22 HA 0.44 0.19 0.93 -0.75 4.39 5.20 2gxsA1 THR 22 HB 0.09 -0.06 0.05 -0.04 4.32 4.36 2gxsA1 THR 22 HG23 0.04 0.02 -0.24 -0.04 1.22 1.00 2gxsA1 THR 23 H 0.13 0.09 0.12 -0.55 8.28 8.07 2gxsA1 THR 23 HA -0.17 0.25 0.96 -0.75 4.39 4.67 2gxsA1 THR 23 HB -0.02 -0.06 0.12 -0.04 4.32 4.32 2gxsA1 THR 23 HG23 -0.05 0.10 -0.04 -0.04 1.22 1.19 2gxsA1 PRO 24 HA -0.40 -0.06 0.46 -0.51 4.44 3.94 2gxsA1 PRO 24 HB2 -0.28 0.05 -0.16 -0.04 2.28 1.85 2gxsA1 PRO 24 HB3 -0.68 -0.02 -0.10 -0.04 2.02 1.19 2gxsA1 PRO 24 HG2 -0.15 0.16 -0.04 -0.04 2.03 1.96 2gxsA1 PRO 24 HG3 -0.39 0.06 -0.23 -0.04 2.03 1.43 2gxsA1 PRO 24 HD2 -0.27 0.45 0.30 -0.04 3.68 4.11 2gxsA1 PRO 24 HD3 -1.16 -0.03 -0.10 -0.04 3.65 2.31 2gxsA1 THR 25 H -0.03 -0.01 0.18 -0.55 8.28 7.87 2gxsA1 THR 25 HA -0.03 0.23 0.58 -0.75 4.39 4.42 2gxsA1 THR 25 HB 0.00 0.06 0.23 -0.04 4.32 4.57 2gxsA1 THR 25 HG23 0.01 -0.00 0.03 -0.04 1.22 1.22 2gxsA1 PRO 26 HA -0.00 0.16 0.43 -0.51 4.44 4.52 2gxsA1 PRO 26 HB2 0.01 -0.06 0.13 -0.04 2.28 2.33 2gxsA1 PRO 26 HB3 0.01 0.09 0.09 -0.04 2.02 2.18 2gxsA1 PRO 26 HG2 0.01 0.07 0.13 -0.04 2.03 2.20 2gxsA1 PRO 26 HG3 0.00 0.12 0.11 -0.04 2.03 2.22 2gxsA1 PRO 26 HD2 0.00 0.07 0.26 -0.04 3.68 3.98 2gxsA1 PRO 26 HD3 -0.01 0.20 0.23 -0.04 3.65 4.03 2gxsA1 ILE 27 H 0.02 0.16 -0.13 -0.55 8.25 7.75 2gxsA1 ILE 27 HA 0.04 0.12 0.22 -0.75 4.18 3.80 2gxsA1 ILE 27 HB 0.07 -0.00 -0.01 -0.04 1.89 1.91 2gxsA1 ILE 27 HG12 0.18 0.02 -0.17 -0.04 1.49 1.48 2gxsA1 ILE 27 HG13 0.09 0.09 -0.00 -0.04 1.21 1.34 2gxsA1 ILE 27 HG23 0.06 0.02 -0.29 -0.04 0.93 0.67 2gxsA1 ILE 27 HD13 0.18 -0.04 -0.14 -0.04 0.88 0.84 2gxsA1 GLN 28 H -0.00 0.06 -0.38 -0.55 8.47 7.61 2gxsA1 GLN 28 HA -0.01 0.04 0.44 -0.75 4.36 4.08 2gxsA1 GLN 28 HB2 -0.08 0.06 0.07 -0.04 2.15 2.15 2gxsA1 GLN 28 HB3 -0.07 0.07 -0.08 -0.04 2.02 1.91 2gxsA1 GLN 28 HG2 0.01 -0.00 -0.11 -0.04 2.40 2.26 2gxsA1 GLN 28 HG3 0.01 -0.09 -0.05 -0.04 2.39 2.21 2gxsA1 GLN 28 HE21 0.05 0.00 0.06 -0.04 6.97 7.05 2gxsA1 GLN 28 HE22 -0.02 0.28 0.15 -0.04 7.69 8.06 2gxsA1 ALA 29 H -0.06 0.71 -0.18 -0.55 8.40 8.33 2gxsA1 ALA 29 HA -0.06 0.03 0.33 -0.75 4.34 3.89 2gxsA1 ALA 29 HB3 0.02 0.04 -0.00 -0.04 1.41 1.42 2gxsA1 ALA 30 H 0.02 0.46 -0.16 -0.55 8.40 8.17 2gxsA1 ALA 30 HA 0.05 0.08 0.38 -0.75 4.34 4.10 2gxsA1 ALA 30 HB3 0.03 -0.02 0.02 -0.04 1.41 1.39 2gxsA1 ALA 31 H 0.03 0.34 -0.27 -0.55 8.40 7.95 2gxsA1 ALA 31 HA 0.04 0.06 0.51 -0.75 4.34 4.20 2gxsA1 ALA 31 HB3 0.07 -0.03 0.04 -0.04 1.41 1.45 2gxsA1 LEU 32 H -0.01 0.60 -0.06 -0.55 8.37 8.36 2gxsA1 LEU 32 HA 0.03 -0.03 0.29 -0.75 4.35 3.90 2gxsA1 LEU 32 HB2 -0.32 0.19 0.10 -0.04 1.64 1.57 2gxsA1 LEU 32 HB3 -0.12 -0.02 -0.07 -0.04 1.64 1.39 2gxsA1 LEU 32 HG -0.09 -0.04 0.06 -0.04 1.64 1.52 2gxsA1 LEU 32 HD13 -0.37 -0.02 -0.13 -0.04 0.93 0.37 2gxsA1 LEU 32 HD23 -0.01 0.00 -0.06 -0.04 0.89 0.79 2gxsA1 PRO 33 HA 0.17 0.07 0.41 -0.51 4.44 4.58 2gxsA1 PRO 33 HB2 0.09 0.01 0.02 -0.04 2.28 2.36 2gxsA1 PRO 33 HB3 0.08 0.02 0.06 -0.04 2.02 2.14 2gxsA1 PRO 33 HG2 0.16 0.06 0.04 -0.04 2.03 2.25 2gxsA1 PRO 33 HG3 0.30 -0.00 0.03 -0.04 2.03 2.32 2gxsA1 PRO 33 HD2 0.14 0.15 -0.33 -0.04 3.68 3.60 2gxsA1 PRO 33 HD3 0.36 0.11 0.04 -0.04 3.65 4.12 2gxsA1 LEU 34 H 0.07 0.21 -0.25 -0.55 8.37 7.85 2gxsA1 LEU 34 HA 0.04 0.07 0.46 -0.75 4.35 4.17 2gxsA1 LEU 34 HB2 0.04 0.09 0.12 -0.04 1.64 1.84 2gxsA1 LEU 34 HB3 0.02 0.01 -0.04 -0.04 1.64 1.59 2gxsA1 LEU 34 HG 0.03 -0.04 0.00 -0.04 1.64 1.60 2gxsA1 LEU 34 HD13 0.02 0.01 0.03 -0.04 0.93 0.94 2gxsA1 LEU 34 HD23 0.02 0.00 0.01 -0.04 0.89 0.89 2gxsA1 ALA 35 H 0.06 0.75 0.06 -0.55 8.40 8.72 2gxsA1 ALA 35 HA 0.05 0.15 0.39 -0.75 4.34 4.17 2gxsA1 ALA 35 HB3 0.08 -0.05 0.02 -0.04 1.41 1.41 2gxsA1 LEU 36 H 0.07 0.74 -0.14 -0.55 8.37 8.50 2gxsA1 LEU 36 HA 0.06 0.01 0.42 -0.75 4.35 4.09 2gxsA1 LEU 36 HB2 0.10 0.11 0.06 -0.04 1.64 1.87 2gxsA1 LEU 36 HB3 0.08 0.01 0.10 -0.04 1.64 1.78 2gxsA1 LEU 36 HG 0.08 -0.02 0.03 -0.04 1.64 1.69 2gxsA1 LEU 36 HD13 0.16 -0.02 -0.17 -0.04 0.93 0.87 2gxsA1 LEU 36 HD23 0.06 -0.01 -0.10 -0.04 0.89 0.79 2gxsA1 GLU 37 H 0.05 0.28 -0.53 -0.55 8.60 7.85 2gxsA1 GLU 37 HA 0.03 0.14 0.84 -0.75 4.29 4.55 2gxsA1 GLU 37 HB2 0.03 -0.07 0.21 -0.04 2.09 2.21 2gxsA1 GLU 37 HB3 0.04 -0.02 0.10 -0.04 1.99 2.06 2gxsA1 GLU 37 HG2 0.04 0.18 0.28 -0.04 2.34 2.80 2gxsA1 GLU 37 HG3 0.03 -0.01 0.01 -0.04 2.34 2.33 2gxsA1 GLY 38 H 0.04 0.41 -0.33 -0.55 8.43 8.00 2gxsA1 GLY 38 HA2 0.03 0.02 0.30 -0.51 4.01 3.85 2gxsA1 GLY 38 HA3 0.02 0.05 0.40 -0.51 4.01 3.98 2gxsA1 LYS 39 H 0.03 0.40 -0.03 -0.55 8.42 8.26 2gxsA1 LYS 39 HA 0.01 0.12 0.57 -0.75 4.32 4.26 2gxsA1 LYS 39 HB2 0.02 -0.07 -0.01 -0.04 1.87 1.77 2gxsA1 LYS 39 HB3 0.01 0.01 0.11 -0.04 1.79 1.88 2gxsA1 LYS 39 HG2 0.02 0.08 -0.11 -0.04 1.46 1.41 2gxsA1 LYS 39 HG3 0.01 -0.08 0.02 -0.04 1.46 1.37 2gxsA1 LYS 39 HD2 0.01 -0.03 0.02 -0.04 1.69 1.64 2gxsA1 LYS 39 HD3 0.01 0.09 -0.28 -0.04 1.68 1.46 2gxsA1 LYS 39 HE2 0.01 0.04 -0.00 -0.04 2.99 3.01 2gxsA1 LYS 39 HE3 0.01 -0.09 0.01 -0.04 2.99 2.87 2gxsA1 ASP 40 H -0.00 0.20 0.23 -0.55 8.40 8.28 2gxsA1 ASP 40 HA -0.01 0.19 0.77 -0.75 4.63 4.83 2gxsA1 ASP 40 HB2 -0.02 0.16 0.09 -0.04 2.71 2.90 2gxsA1 ASP 40 HB3 -0.03 -0.06 0.09 -0.04 2.70 2.66 2gxsA1 LEU 41 H -0.06 0.40 0.42 -0.55 8.37 8.58 2gxsA1 LEU 41 HA -0.06 0.22 0.95 -0.75 4.35 4.72 2gxsA1 LEU 41 HB2 -0.07 -0.12 0.01 -0.04 1.64 1.42 2gxsA1 LEU 41 HB3 -0.08 -0.02 -0.05 -0.04 1.64 1.45 2gxsA1 LEU 41 HG -0.00 0.13 -0.60 -0.04 1.64 1.13 2gxsA1 LEU 41 HD13 0.04 -0.02 -0.05 -0.04 0.93 0.86 2gxsA1 LEU 41 HD23 -0.01 0.00 0.02 -0.04 0.89 0.87 2gxsA1 ILE 42 H -0.10 0.70 0.22 -0.55 8.25 8.52 2gxsA1 ILE 42 HA -0.27 0.23 0.99 -0.75 4.18 4.37 2gxsA1 ILE 42 HB -0.09 -0.03 0.07 -0.04 1.89 1.80 2gxsA1 ILE 42 HG12 -0.12 -0.04 -0.09 -0.04 1.49 1.20 2gxsA1 ILE 42 HG13 -0.10 0.02 -0.39 -0.04 1.21 0.70 2gxsA1 ILE 42 HG23 -0.10 -0.04 -0.19 -0.04 0.93 0.56 2gxsA1 ILE 42 HD13 -0.07 0.01 -0.16 -0.04 0.88 0.62 2gxsA1 GLY 43 H -0.61 0.56 0.27 -0.55 8.43 8.11 2gxsA1 GLY 43 HA2 -0.07 0.31 0.92 -0.51 4.01 4.66 2gxsA1 GLY 43 HA3 -0.19 -0.06 0.30 -0.51 4.01 3.56 2gxsA1 GLN 44 H 0.01 0.93 0.34 -0.55 8.47 9.20 2gxsA1 GLN 44 HA 0.04 0.00 0.89 -0.75 4.36 4.54 2gxsA1 GLN 44 HB2 -0.00 0.00 0.00 -0.04 2.15 2.11 2gxsA1 GLN 44 HB3 0.02 0.00 0.32 -0.04 2.02 2.32 2gxsA1 GLN 44 HG2 0.03 -0.01 0.04 -0.04 2.40 2.42 2gxsA1 GLN 44 HG3 0.03 0.10 0.11 -0.04 2.39 2.59 2gxsA1 GLN 44 HE21 0.02 0.01 -0.11 -0.04 6.97 6.84 2gxsA1 GLN 44 HE22 0.02 0.43 0.07 -0.04 7.69 8.17 2gxsA1 ALA 45 H 0.11 0.27 0.01 -0.55 8.40 8.24 2gxsA1 ALA 45 HA 0.07 0.20 0.54 -0.75 4.34 4.39 2gxsA1 ALA 45 HB3 0.15 0.04 -0.20 -0.04 1.41 1.36 2gxsA1 ARG 46 H 0.05 0.31 0.11 -0.55 8.46 8.38 2gxsA1 ARG 46 HA 0.06 0.00 0.72 -0.75 4.34 4.37 2gxsA1 ARG 46 HB2 0.03 0.23 -0.02 -0.04 1.90 2.09 2gxsA1 ARG 46 HB3 0.04 0.00 0.17 -0.04 1.80 1.97 2gxsA1 ARG 46 HG2 0.05 0.00 -0.07 -0.04 1.67 1.61 2gxsA1 ARG 46 HG3 0.04 0.01 -0.15 -0.04 1.67 1.53 2gxsA1 ARG 46 HD2 0.03 0.11 -0.01 -0.04 3.22 3.31 2gxsA1 ARG 46 HD3 0.03 0.00 0.02 -0.04 3.22 3.23 2gxsA1 THR 47 H 0.03 0.13 0.14 -0.55 8.28 8.02 2gxsA1 THR 47 HA -0.00 -0.09 0.55 -0.75 4.39 4.09 2gxsA1 THR 47 HB 0.00 -0.04 0.14 -0.04 4.32 4.38 2gxsA1 THR 47 HG23 0.01 0.03 0.03 -0.04 1.22 1.25 2gxsA1 GLY 48 H -0.01 -0.00 0.21 -0.55 8.43 8.08 2gxsA1 GLY 48 HA2 -0.00 0.09 0.36 -0.51 4.01 3.95 2gxsA1 GLY 48 HA3 0.01 0.25 0.69 -0.51 4.01 4.45 2gxsA1 THR 49 H 0.01 0.20 0.10 -0.55 8.28 8.04 2gxsA1 THR 49 HA 0.01 0.31 0.61 -0.75 4.39 4.57 2gxsA1 THR 49 HB 0.04 0.01 0.08 -0.04 4.32 4.40 2gxsA1 THR 49 HG23 0.03 0.04 0.00 -0.04 1.22 1.26 2gxsA1 GLY 50 H -0.02 -0.06 -0.05 -0.55 8.43 7.76 2gxsA1 GLY 50 HA2 -0.04 0.04 0.28 -0.51 4.01 3.78 2gxsA1 GLY 50 HA3 -0.01 0.26 0.73 -0.51 4.01 4.48 2gxsA1 LYS 51 H -0.05 0.03 -0.09 -0.55 8.42 7.76 2gxsA1 LYS 51 HA -0.04 0.19 0.15 -0.75 4.32 3.87 2gxsA1 LYS 51 HB2 -0.43 0.08 -0.09 -0.04 1.87 1.39 2gxsA1 LYS 51 HB3 0.04 0.04 -0.11 -0.04 1.79 1.72 2gxsA1 LYS 51 HG2 -0.06 -0.10 -0.12 -0.04 1.46 1.14 2gxsA1 LYS 51 HG3 -0.17 0.05 -0.22 -0.04 1.46 1.09 2gxsA1 LYS 51 HD2 -0.08 0.02 -0.16 -0.04 1.69 1.43 2gxsA1 LYS 51 HD3 0.06 0.02 -0.42 -0.04 1.68 1.30 2gxsA1 LYS 51 HE2 0.04 -0.07 -0.12 -0.04 2.99 2.79 2gxsA1 LYS 51 HE3 -0.01 -0.01 -0.20 -0.04 2.99 2.73 2gxsA1 THR 52 H -0.21 -0.00 -0.33 -0.55 8.28 7.18 2gxsA1 THR 52 HA -0.96 0.06 0.24 -0.75 4.39 2.98 2gxsA1 THR 52 HB -0.25 0.06 0.00 -0.04 4.32 4.10 2gxsA1 THR 52 HG23 -0.35 0.03 -0.11 -0.04 1.22 0.76 2gxsA1 LEU 53 H -0.23 0.13 -0.19 -0.55 8.37 7.54 2gxsA1 LEU 53 HA -0.26 0.05 0.36 -0.75 4.35 3.75 2gxsA1 LEU 53 HB2 -0.09 0.01 0.06 -0.04 1.64 1.57 2gxsA1 LEU 53 HB3 -0.10 0.09 -0.04 -0.04 1.64 1.56 2gxsA1 LEU 53 HG -0.15 -0.11 -0.04 -0.04 1.64 1.29 2gxsA1 LEU 53 HD13 -0.12 0.02 -0.04 -0.04 0.93 0.75 2gxsA1 LEU 53 HD23 -0.18 0.03 -0.06 -0.04 0.89 0.64 2gxsA1 ALA 54 H -0.16 0.15 -0.48 -0.55 8.40 7.36 2gxsA1 ALA 54 HA 0.01 0.10 0.39 -0.75 4.34 4.08 2gxsA1 ALA 54 HB3 0.10 0.02 -0.08 -0.04 1.41 1.41 2gxsA1 PHE 55 H -0.37 0.24 -0.25 -0.55 8.34 7.41 2gxsA1 PHE 55 HA 0.07 0.34 0.93 -0.75 4.62 5.21 2gxsA1 PHE 55 HB2 0.09 0.04 -0.02 -0.04 3.15 3.22 2gxsA1 PHE 55 HB3 0.24 -0.04 -0.09 -0.04 3.06 3.12 2gxsA1 PHE 55 HD2 -0.40 0.04 -0.28 -0.04 7.28 6.60 2gxsA1 PHE 55 HE2 -0.24 -0.10 -0.16 -0.04 7.38 6.84 2gxsA1 PHE 55 HZ -0.11 -0.12 -0.10 -0.04 7.32 6.95 2gxsA1 ALA 56 H -0.52 0.45 0.08 -0.55 8.40 7.86 2gxsA1 ALA 56 HA 0.04 0.06 0.48 -0.75 4.34 4.17 2gxsA1 ALA 56 HB3 -0.23 -0.03 -0.07 -0.04 1.41 1.05 2gxsA1 LEU 57 H -0.09 0.46 -0.09 -0.55 8.37 8.11 2gxsA1 LEU 57 HA -0.04 0.03 0.41 -0.75 4.35 4.00 2gxsA1 LEU 57 HB2 -0.03 0.19 0.06 -0.04 1.64 1.81 2gxsA1 LEU 57 HB3 -0.02 0.01 -0.09 -0.04 1.64 1.50 2gxsA1 LEU 57 HG -0.13 -0.10 0.04 -0.04 1.64 1.40 2gxsA1 LEU 57 HD13 -0.14 -0.01 -0.10 -0.04 0.93 0.63 2gxsA1 LEU 57 HD23 -0.15 0.00 -0.06 -0.04 0.89 0.65 2gxsA1 PRO 58 HA 0.05 0.10 0.42 -0.51 4.44 4.50 2gxsA1 PRO 58 HB2 0.09 0.04 -0.12 -0.04 2.28 2.24 2gxsA1 PRO 58 HB3 0.07 0.16 -0.14 -0.04 2.02 2.06 2gxsA1 PRO 58 HG2 0.12 0.05 0.04 -0.04 2.03 2.20 2gxsA1 PRO 58 HG3 0.07 -0.01 -0.08 -0.04 2.03 1.96 2gxsA1 PRO 58 HD2 0.05 -0.17 -0.72 -0.04 3.68 2.80 2gxsA1 PRO 58 HD3 0.02 0.08 -0.11 -0.04 3.65 3.60 2gxsA1 ILE 59 H 0.07 0.32 -0.38 -0.55 8.25 7.71 2gxsA1 ILE 59 HA 0.05 0.07 0.44 -0.75 4.18 3.99 2gxsA1 ILE 59 HB 0.06 0.05 0.11 -0.04 1.89 2.06 2gxsA1 ILE 59 HG12 0.07 0.00 -0.04 -0.04 1.49 1.48 2gxsA1 ILE 59 HG13 0.13 0.17 0.01 -0.04 1.21 1.47 2gxsA1 ILE 59 HG23 0.03 -0.01 -0.17 -0.04 0.93 0.73 2gxsA1 ILE 59 HD13 0.15 -0.07 -0.17 -0.04 0.88 0.75 2gxsA1 ALA 60 H 0.03 0.55 -0.11 -0.55 8.40 8.31 2gxsA1 ALA 60 HA 0.05 -0.00 0.26 -0.75 4.34 3.89 2gxsA1 ALA 60 HB3 0.03 0.02 -0.01 -0.04 1.41 1.41 2gxsA1 GLU 61 H 0.04 0.46 -0.26 -0.55 8.60 8.29 2gxsA1 GLU 61 HA 0.04 -0.04 0.48 -0.75 4.29 4.01 2gxsA1 GLU 61 HB2 0.03 -0.11 0.11 -0.04 2.09 2.08 2gxsA1 GLU 61 HB3 0.04 0.08 0.14 -0.04 1.99 2.21 2gxsA1 GLU 61 HG2 0.04 0.14 0.09 -0.04 2.34 2.57 2gxsA1 GLU 61 HG3 0.04 0.06 -0.13 -0.04 2.34 2.26 2gxsA1 ARG 62 H 0.05 0.42 -0.19 -0.55 8.46 8.19 2gxsA1 ARG 62 HA 0.04 0.01 0.31 -0.75 4.34 3.94 2gxsA1 ARG 62 HB2 0.04 0.06 0.13 -0.04 1.90 2.08 2gxsA1 ARG 62 HB3 0.04 -0.00 0.13 -0.04 1.80 1.93 2gxsA1 ARG 62 HG2 0.03 -0.04 -0.20 -0.04 1.67 1.42 2gxsA1 ARG 62 HG3 0.03 -0.02 0.05 -0.04 1.67 1.69 2gxsA1 ARG 62 HD2 0.03 0.02 -0.03 -0.04 3.22 3.20 2gxsA1 ARG 62 HD3 0.03 -0.07 -0.07 -0.04 3.22 3.07 2gxsA1 LEU 63 H 0.07 0.43 -0.16 -0.55 8.37 8.17 2gxsA1 LEU 63 HA 0.05 0.06 0.71 -0.75 4.35 4.41 2gxsA1 LEU 63 HB2 0.05 0.01 0.08 -0.04 1.64 1.74 2gxsA1 LEU 63 HB3 0.04 0.02 -0.05 -0.04 1.64 1.61 2gxsA1 LEU 63 HG 0.03 0.04 0.01 -0.04 1.64 1.68 2gxsA1 LEU 63 HD13 0.00 -0.04 -0.10 -0.04 0.93 0.75 2gxsA1 LEU 63 HD23 0.02 0.02 -0.08 -0.04 0.89 0.82 2gxsA1 ALA 64 H 0.05 0.12 0.21 -0.55 8.40 8.23 2gxsA1 ALA 64 HA 0.04 0.07 0.57 -0.75 4.34 4.27 2gxsA1 ALA 64 HB3 0.02 -0.01 0.11 -0.04 1.41 1.49 2gxsA1 PRO 65 HA 0.12 0.11 0.44 -0.51 4.44 4.61 2gxsA1 PRO 65 HB2 0.06 -0.04 -0.03 -0.04 2.28 2.23 2gxsA1 PRO 65 HB3 0.17 0.15 0.12 -0.04 2.02 2.42 2gxsA1 PRO 65 HG2 0.02 -0.03 0.03 -0.04 2.03 2.02 2gxsA1 PRO 65 HG3 0.01 -0.01 0.06 -0.04 2.03 2.06 2gxsA1 PRO 65 HD2 -0.01 0.04 0.22 -0.04 3.68 3.89 2gxsA1 PRO 65 HD3 -0.04 0.14 0.18 -0.04 3.65 3.89 2gxsA1 SER 66 H 0.03 0.32 0.22 -0.55 8.46 8.49 2gxsA1 SER 66 HA 0.02 0.07 0.55 -0.75 4.49 4.38 2gxsA1 SER 66 HB2 0.02 0.16 -0.01 -0.04 3.95 4.08 2gxsA1 SER 66 HB3 0.01 0.04 0.04 -0.04 3.93 3.98 2gxsA1 GLN 67 H 0.01 0.14 0.11 -0.55 8.47 8.18 2gxsA1 GLN 67 HA 0.00 0.27 0.87 -0.75 4.36 4.75 2gxsA1 GLN 67 HB2 0.00 -0.01 0.05 -0.04 2.15 2.15 2gxsA1 GLN 67 HB3 0.00 0.02 0.14 -0.04 2.02 2.14 2gxsA1 GLN 67 HG2 0.01 -0.02 -0.03 -0.04 2.40 2.31 2gxsA1 GLN 67 HG3 0.01 -0.00 -0.02 -0.04 2.39 2.34 2gxsA1 GLN 67 HE21 0.03 0.07 -0.12 -0.04 6.97 6.90 2gxsA1 GLN 67 HE22 0.02 -0.00 -0.16 -0.04 7.69 7.50 2gxsA1 GLU 68 H 0.00 0.03 -0.14 -0.55 8.60 7.95 2gxsA1 GLU 68 HA -0.00 -0.03 0.35 -0.75 4.29 3.85 2gxsA1 GLU 68 HB2 0.00 -0.04 0.10 -0.04 2.09 2.11 2gxsA1 GLU 68 HB3 -0.00 0.00 0.09 -0.04 1.99 2.04 2gxsA1 GLU 68 HG2 -0.00 0.15 -0.37 -0.04 2.34 2.07 2gxsA1 GLU 68 HG3 -0.00 -0.03 -0.00 -0.04 2.34 2.26 2gxsA1 ARG 69 H -0.00 0.03 0.24 -0.55 8.46 8.18 2gxsA1 ARG 69 HA -0.01 0.20 0.60 -0.75 4.34 4.37 2gxsA1 ARG 69 HB2 -0.01 -0.08 0.17 -0.04 1.90 1.95 2gxsA1 ARG 69 HB3 -0.01 0.05 0.06 -0.04 1.80 1.86 2gxsA1 ARG 69 HG2 -0.01 0.06 0.13 -0.04 1.67 1.81 2gxsA1 ARG 69 HG3 -0.00 -0.01 0.15 -0.04 1.67 1.77 2gxsA1 ARG 69 HD2 -0.00 -0.04 0.06 -0.04 3.22 3.19 2gxsA1 ARG 69 HD3 -0.01 0.00 0.05 -0.04 3.22 3.22 2gxsA1 GLY 70 H -0.02 0.65 0.15 -0.55 8.43 8.67 2gxsA1 GLY 70 HA2 -0.02 0.31 0.17 -0.51 4.01 3.96 2gxsA1 GLY 70 HA3 -0.02 -0.05 0.38 -0.51 4.01 3.81 2gxsA1 ARG 71 H -0.01 0.31 -0.28 -0.55 8.46 7.92 2gxsA1 ARG 71 HA -0.01 -0.02 0.17 -0.75 4.34 3.73 2gxsA1 ARG 71 HB2 -0.00 0.02 0.05 -0.04 1.90 1.92 2gxsA1 ARG 71 HB3 -0.00 -0.05 0.01 -0.04 1.80 1.71 2gxsA1 ARG 71 HG2 -0.01 0.00 0.02 -0.04 1.67 1.64 2gxsA1 ARG 71 HG3 -0.01 0.11 -0.30 -0.04 1.67 1.43 2gxsA1 ARG 71 HD2 -0.00 0.02 -0.10 -0.04 3.22 3.10 2gxsA1 ARG 71 HD3 -0.00 -0.13 -0.10 -0.04 3.22 2.94 2gxsA1 LYS 72 H -0.01 0.03 0.18 -0.55 8.42 8.07 2gxsA1 LYS 72 HA -0.02 0.15 0.71 -0.75 4.32 4.42 2gxsA1 LYS 72 HB2 -0.01 -0.05 0.03 -0.04 1.87 1.80 2gxsA1 LYS 72 HB3 -0.01 0.13 0.11 -0.04 1.79 1.98 2gxsA1 LYS 72 HG2 -0.01 -0.05 0.07 -0.04 1.46 1.44 2gxsA1 LYS 72 HG3 -0.01 -0.10 0.01 -0.04 1.46 1.32 2gxsA1 LYS 72 HD2 -0.02 -0.07 0.04 -0.04 1.69 1.59 2gxsA1 LYS 72 HD3 -0.02 0.16 -0.29 -0.04 1.68 1.48 2gxsA1 LYS 72 HE2 -0.01 -0.06 0.01 -0.04 2.99 2.88 2gxsA1 LYS 72 HE3 -0.01 -0.11 0.01 -0.04 2.99 2.84 2gxsA1 PRO 73 HA -0.01 0.19 0.22 -0.51 4.44 4.33 2gxsA1 PRO 73 HB2 -0.01 0.03 -0.15 -0.04 2.28 2.11 2gxsA1 PRO 73 HB3 -0.01 -0.10 -0.26 -0.04 2.02 1.61 2gxsA1 PRO 73 HG2 -0.01 0.02 0.02 -0.04 2.03 2.02 2gxsA1 PRO 73 HG3 -0.01 -0.10 -0.02 -0.04 2.03 1.85 2gxsA1 PRO 73 HD2 -0.02 0.21 0.29 -0.04 3.68 4.13 2gxsA1 PRO 73 HD3 -0.02 0.12 0.19 -0.04 3.65 3.90 2gxsA1 ARG 74 H -0.00 0.55 0.38 -0.55 8.46 8.83 2gxsA1 ARG 74 HA 0.00 0.31 0.82 -0.75 4.34 4.71 2gxsA1 ARG 74 HB2 0.01 0.02 0.21 -0.04 1.90 2.09 2gxsA1 ARG 74 HB3 0.01 -0.07 0.22 -0.04 1.80 1.92 2gxsA1 ARG 74 HG2 0.01 0.16 0.08 -0.04 1.67 1.87 2gxsA1 ARG 74 HG3 0.00 0.10 -0.12 -0.04 1.67 1.61 2gxsA1 ARG 74 HD2 0.01 -0.02 0.06 -0.04 3.22 3.23 2gxsA1 ARG 74 HD3 0.01 -0.04 0.03 -0.04 3.22 3.18 2gxsA1 ALA 75 H -0.00 0.31 0.28 -0.55 8.40 8.44 2gxsA1 ALA 75 HA 0.00 0.31 0.96 -0.75 4.34 4.85 2gxsA1 ALA 75 HB3 0.01 -0.02 0.02 -0.04 1.41 1.39 2gxsA1 LEU 76 H -0.02 0.78 0.43 -0.55 8.37 9.02 2gxsA1 LEU 76 HA -0.02 0.21 1.00 -0.75 4.35 4.79 2gxsA1 LEU 76 HB2 -0.02 0.09 -0.09 -0.04 1.64 1.57 2gxsA1 LEU 76 HB3 -0.03 0.02 0.13 -0.04 1.64 1.71 2gxsA1 LEU 76 HG -0.04 -0.14 -0.36 -0.04 1.64 1.06 2gxsA1 LEU 76 HD13 -0.02 0.03 -0.06 -0.04 0.93 0.83 2gxsA1 LEU 76 HD23 -0.04 0.00 -0.16 -0.04 0.89 0.66 2gxsA1 VAL 77 H -0.03 0.72 0.39 -0.55 8.24 8.77 2gxsA1 VAL 77 HA -0.13 0.18 1.05 -0.75 4.13 4.48 2gxsA1 VAL 77 HB -0.01 -0.07 0.14 -0.04 2.12 2.13 2gxsA1 VAL 77 HG13 -0.19 -0.05 -0.20 -0.04 0.97 0.49 2gxsA1 VAL 77 HG23 -0.01 0.03 -0.22 -0.04 0.95 0.71 2gxsA1 LEU 78 H -0.08 0.76 0.39 -0.55 8.37 8.89 2gxsA1 LEU 78 HA -0.05 0.38 1.05 -0.75 4.35 4.97 2gxsA1 LEU 78 HB2 -0.03 -0.08 0.16 -0.04 1.64 1.65 2gxsA1 LEU 78 HB3 -0.05 -0.07 0.02 -0.04 1.64 1.51 2gxsA1 LEU 78 HG -0.05 0.07 -0.14 -0.04 1.64 1.47 2gxsA1 LEU 78 HD13 -0.04 -0.01 -0.07 -0.04 0.93 0.77 2gxsA1 LEU 78 HD23 -0.06 0.01 -0.17 -0.04 0.89 0.62 2gxsA1 THR 79 H -0.05 0.68 0.31 -0.55 8.28 8.68 2gxsA1 THR 79 HA 0.01 0.00 0.86 -0.75 4.39 4.50 2gxsA1 THR 79 HB 0.02 0.00 -0.05 -0.04 4.32 4.24 2gxsA1 THR 79 HG23 0.01 0.01 -0.40 -0.04 1.22 0.79 2gxsA1 PRO 80 HA 0.09 0.14 0.50 -0.51 4.44 4.66 2gxsA1 PRO 80 HB2 0.13 0.08 -0.10 -0.04 2.28 2.34 2gxsA1 PRO 80 HB3 0.17 0.02 -0.08 -0.04 2.02 2.08 2gxsA1 PRO 80 HG2 0.06 -0.01 0.08 -0.04 2.03 2.12 2gxsA1 PRO 80 HG3 0.09 0.03 0.11 -0.04 2.03 2.22 2gxsA1 PRO 80 HD2 0.04 0.02 0.18 -0.04 3.68 3.88 2gxsA1 PRO 80 HD3 0.07 0.42 0.24 -0.04 3.65 4.33 2gxsA1 THR 81 H 0.03 0.07 -0.06 -0.55 8.28 7.77 2gxsA1 THR 81 HA 0.05 0.33 1.07 -0.75 4.39 5.10 2gxsA1 THR 81 HB 0.01 -0.02 0.12 -0.04 4.32 4.39 2gxsA1 THR 81 HG23 0.06 0.05 -0.17 -0.04 1.22 1.12 2gxsA1 ARG 82 H -0.01 0.27 0.16 -0.55 8.46 8.33 2gxsA1 ARG 82 HA -0.25 0.11 0.43 -0.75 4.34 3.88 2gxsA1 ARG 82 HB2 -0.05 0.08 0.13 -0.04 1.90 2.02 2gxsA1 ARG 82 HB3 -0.10 -0.02 0.14 -0.04 1.80 1.77 2gxsA1 ARG 82 HG2 -0.40 -0.00 -0.22 -0.04 1.67 1.01 2gxsA1 ARG 82 HG3 -1.37 0.00 -0.02 -0.04 1.67 0.24 2gxsA1 ARG 82 HD2 0.09 0.18 -0.02 -0.04 3.22 3.42 2gxsA1 ARG 82 HD3 -0.05 -0.01 -0.01 -0.04 3.22 3.10 2gxsA1 GLU 83 H -0.07 0.12 -0.12 -0.55 8.60 7.99 2gxsA1 GLU 83 HA -0.10 0.18 0.25 -0.75 4.29 3.87 2gxsA1 GLU 83 HB2 -0.04 0.10 0.09 -0.04 2.09 2.19 2gxsA1 GLU 83 HB3 -0.03 -0.11 0.06 -0.04 1.99 1.88 2gxsA1 GLU 83 HG2 -0.03 -0.06 -0.23 -0.04 2.34 1.99 2gxsA1 GLU 83 HG3 -0.04 0.08 0.01 -0.04 2.34 2.35 2gxsA1 LEU 84 H -0.03 0.02 -0.31 -0.55 8.37 7.50 2gxsA1 LEU 84 HA -0.01 0.00 0.31 -0.75 4.35 3.89 2gxsA1 LEU 84 HB2 0.01 -0.05 0.05 -0.04 1.64 1.61 2gxsA1 LEU 84 HB3 0.02 0.00 -0.03 -0.04 1.64 1.59 2gxsA1 LEU 84 HG 0.01 0.06 -0.01 -0.04 1.64 1.66 2gxsA1 LEU 84 HD13 0.00 -0.03 -0.02 -0.04 0.93 0.84 2gxsA1 LEU 84 HD23 0.03 -0.01 0.02 -0.04 0.89 0.88 2gxsA1 ALA 85 H -0.04 0.56 -0.19 -0.55 8.40 8.18 2gxsA1 ALA 85 HA 0.02 0.00 0.29 -0.75 4.34 3.89 2gxsA1 ALA 85 HB3 0.02 0.04 -0.07 -0.04 1.41 1.36 2gxsA1 LEU 86 H -0.13 0.59 -0.21 -0.55 8.37 8.07 2gxsA1 LEU 86 HA -0.03 0.06 0.37 -0.75 4.35 4.00 2gxsA1 LEU 86 HB2 -0.11 0.07 0.12 -0.04 1.64 1.68 2gxsA1 LEU 86 HB3 -0.06 0.02 0.01 -0.04 1.64 1.56 2gxsA1 LEU 86 HG -0.41 0.03 0.01 -0.04 1.64 1.23 2gxsA1 LEU 86 HD13 -0.23 -0.01 -0.08 -0.04 0.93 0.57 2gxsA1 LEU 86 HD23 -0.01 0.00 -0.04 -0.04 0.89 0.80 2gxsA1 GLN 87 H -0.04 0.40 -0.11 -0.55 8.47 8.18 2gxsA1 GLN 87 HA -0.03 0.07 0.33 -0.75 4.36 3.98 2gxsA1 GLN 87 HB2 -0.02 -0.06 0.16 -0.04 2.15 2.19 2gxsA1 GLN 87 HB3 -0.02 -0.04 -0.03 -0.04 2.02 1.89 2gxsA1 GLN 87 HG2 -0.03 0.04 0.01 -0.04 2.40 2.39 2gxsA1 GLN 87 HG3 -0.03 0.12 0.06 -0.04 2.39 2.50 2gxsA1 GLN 87 HE21 -0.02 -0.03 -0.06 -0.04 6.97 6.83 2gxsA1 GLN 87 HE22 -0.02 0.07 -0.04 -0.04 7.69 7.66 2gxsA1 VAL 88 H 0.01 0.70 -0.10 -0.55 8.24 8.30 2gxsA1 VAL 88 HA 0.00 -0.02 0.33 -0.75 4.13 3.69 2gxsA1 VAL 88 HB 0.07 0.06 0.05 -0.04 2.12 2.26 2gxsA1 VAL 88 HG13 0.21 0.01 -0.21 -0.04 0.97 0.93 2gxsA1 VAL 88 HG23 0.11 -0.02 -0.04 -0.04 0.95 0.95 2gxsA1 ALA 89 H 0.02 0.67 -0.11 -0.55 8.40 8.43 2gxsA1 ALA 89 HA 0.02 0.04 0.36 -0.75 4.34 4.01 2gxsA1 ALA 89 HB3 0.03 0.03 0.01 -0.04 1.41 1.43 2gxsA1 SER 90 H -0.01 0.50 -0.27 -0.55 8.46 8.14 2gxsA1 SER 90 HA -0.01 0.00 0.39 -0.75 4.49 4.12 2gxsA1 SER 90 HB2 -0.02 0.00 0.10 -0.04 3.95 4.00 2gxsA1 SER 90 HB3 -0.02 0.00 0.13 -0.04 3.93 3.99 2gxsA1 GLU 91 H -0.03 0.46 -0.12 -0.55 8.60 8.37 2gxsA1 GLU 91 HA -0.06 0.08 0.41 -0.75 4.29 3.97 2gxsA1 GLU 91 HB2 -0.07 0.00 0.07 -0.04 2.09 2.05 2gxsA1 GLU 91 HB3 -0.10 0.06 0.03 -0.04 1.99 1.94 2gxsA1 GLU 91 HG2 -0.17 -0.18 -0.14 -0.04 2.34 1.82 2gxsA1 GLU 91 HG3 -0.13 0.06 -0.15 -0.04 2.34 2.08 2gxsA1 LEU 92 H -0.02 0.58 -0.17 -0.55 8.37 8.21 2gxsA1 LEU 92 HA -0.04 0.01 0.41 -0.75 4.35 3.98 2gxsA1 LEU 92 HB2 0.03 -0.06 0.00 -0.04 1.64 1.57 2gxsA1 LEU 92 HB3 -0.00 0.05 0.03 -0.04 1.64 1.68 2gxsA1 LEU 92 HG -0.03 0.10 -0.22 -0.04 1.64 1.45 2gxsA1 LEU 92 HD13 0.01 -0.01 -0.04 -0.04 0.93 0.85 2gxsA1 LEU 92 HD23 0.03 -0.02 -0.18 -0.04 0.89 0.68 2gxsA1 THR 93 H -0.02 0.56 -0.16 -0.55 8.28 8.11 2gxsA1 THR 93 HA -0.04 0.16 0.28 -0.75 4.39 4.04 2gxsA1 THR 93 HB -0.02 0.03 0.12 -0.04 4.32 4.41 2gxsA1 THR 93 HG23 -0.02 0.01 -0.08 -0.04 1.22 1.09 2gxsA1 ALA 94 H -0.04 0.35 -0.31 -0.55 8.40 7.86 2gxsA1 ALA 94 HA -0.03 0.01 0.28 -0.75 4.34 3.84 2gxsA1 ALA 94 HB3 -0.05 0.01 0.08 -0.04 1.41 1.41 2gxsA1 VAL 95 H -0.05 0.33 -0.29 -0.55 8.24 7.67 2gxsA1 VAL 95 HA -0.05 0.15 0.68 -0.75 4.13 4.15 2gxsA1 VAL 95 HB -0.06 -0.03 0.02 -0.04 2.12 2.01 2gxsA1 VAL 95 HG13 -0.12 -0.03 -0.10 -0.04 0.97 0.67 2gxsA1 VAL 95 HG23 -0.07 0.05 -0.14 -0.04 0.95 0.75 2gxsA1 ALA 96 H -0.04 0.31 -0.42 -0.55 8.40 7.71 2gxsA1 ALA 96 HA 0.09 0.15 0.81 -0.75 4.34 4.64 2gxsA1 ALA 96 HB3 -0.16 0.00 0.00 -0.04 1.41 1.21 2gxsA1 PRO 97 HA -0.02 0.08 0.49 -0.51 4.44 4.48 2gxsA1 PRO 97 HB2 0.03 -0.04 -0.01 -0.04 2.28 2.22 2gxsA1 PRO 97 HB3 0.00 0.04 0.10 -0.04 2.02 2.12 2gxsA1 PRO 97 HG2 0.07 -0.04 -0.02 -0.04 2.03 2.01 2gxsA1 PRO 97 HG3 0.02 0.04 0.00 -0.04 2.03 2.06 2gxsA1 PRO 97 HD2 0.12 0.12 -0.14 -0.04 3.68 3.74 2gxsA1 PRO 97 HD3 0.01 0.25 -0.29 -0.04 3.65 3.58 2gxsA1 HIS 98 H 0.18 0.09 -0.46 -0.55 8.41 7.67 2gxsA1 HIS 98 HA -0.01 0.07 0.45 -0.75 4.63 4.39 2gxsA1 HIS 98 HB2 -0.01 -0.03 0.08 -0.04 3.26 3.27 2gxsA1 HIS 98 HB3 -0.01 -0.05 0.02 -0.04 3.20 3.12 2gxsA1 HIS 98 HD2 -0.00 -0.09 -0.23 -0.04 6.97 6.60 2gxsA1 HIS 98 HE1 -0.01 0.08 0.09 -0.04 7.75 7.87 2gxsA1 LEU 99 H -0.30 0.45 -0.40 -0.55 8.37 7.58 2gxsA1 LEU 99 HA -0.12 0.13 0.79 -0.75 4.35 4.40 2gxsA1 LEU 99 HB2 -0.22 0.09 -0.06 -0.04 1.64 1.41 2gxsA1 LEU 99 HB3 -0.13 -0.10 -0.15 -0.04 1.64 1.23 2gxsA1 LEU 99 HG -1.01 -0.05 -0.17 -0.04 1.64 0.38 2gxsA1 LEU 99 HD13 -0.12 0.01 -0.16 -0.04 0.93 0.62 2gxsA1 LEU 99 HD23 -0.09 0.06 -0.24 -0.04 0.89 0.59 2gxsA1 LYS 100 H -0.04 0.15 0.11 -0.55 8.42 8.09 2gxsA1 LYS 100 HA -0.03 0.15 0.76 -0.75 4.32 4.45 2gxsA1 LYS 100 HB2 -0.02 0.10 0.05 -0.04 1.87 1.96 2gxsA1 LYS 100 HB3 -0.02 -0.17 0.19 -0.04 1.79 1.74 2gxsA1 LYS 100 HG2 -0.02 0.28 0.01 -0.04 1.46 1.69 2gxsA1 LYS 100 HG3 -0.02 -0.10 -0.22 -0.04 1.46 1.08 2gxsA1 LYS 100 HD2 -0.02 -0.02 0.07 -0.04 1.69 1.68 2gxsA1 LYS 100 HD3 -0.01 0.02 0.00 -0.04 1.68 1.64 2gxsA1 LYS 100 HE2 -0.02 0.05 -0.02 -0.04 2.99 2.97 2gxsA1 LYS 100 HE3 -0.02 -0.05 -0.09 -0.04 2.99 2.80 2gxsA1 VAL 101 H -0.02 0.26 0.15 -0.55 8.24 8.07 2gxsA1 VAL 101 HA -0.02 0.30 1.03 -0.75 4.13 4.68 2gxsA1 VAL 101 HB -0.01 -0.01 0.07 -0.04 2.12 2.13 2gxsA1 VAL 101 HG13 0.01 -0.04 -0.24 -0.04 0.97 0.66 2gxsA1 VAL 101 HG23 -0.04 0.04 -0.28 -0.04 0.95 0.64 2gxsA1 VAL 102 H -0.00 0.69 0.35 -0.55 8.24 8.73 2gxsA1 VAL 102 HA 0.00 0.13 0.88 -0.75 4.13 4.40 2gxsA1 VAL 102 HB -0.02 0.00 0.07 -0.04 2.12 2.13 2gxsA1 VAL 102 HG13 -0.03 -0.02 -0.21 -0.04 0.97 0.68 2gxsA1 VAL 102 HG23 -0.02 0.03 -0.29 -0.04 0.95 0.63 2gxsA1 ALA 103 H 0.05 0.19 0.15 -0.55 8.40 8.24 2gxsA1 ALA 103 HA 0.09 0.28 0.91 -0.75 4.34 4.86 2gxsA1 ALA 103 HB3 0.22 -0.02 -0.02 -0.04 1.41 1.55 2gxsA1 VAL 104 H 0.09 0.69 0.37 -0.55 8.24 8.84 2gxsA1 VAL 104 HA -0.13 0.15 0.80 -0.75 4.13 4.20 2gxsA1 VAL 104 HB 0.01 -0.01 0.05 -0.04 2.12 2.14 2gxsA1 VAL 104 HG13 -0.03 -0.03 -0.24 -0.04 0.97 0.62 2gxsA1 VAL 104 HG23 0.05 0.04 -0.30 -0.04 0.95 0.70 2gxsA1 TYR 105 H -0.51 0.40 0.16 -0.55 8.29 7.79 2gxsA1 TYR 105 HA -0.06 -0.07 0.65 -0.75 4.56 4.32 2gxsA1 TYR 105 HB2 -0.01 -0.06 0.11 -0.04 3.06 3.06 2gxsA1 TYR 105 HB3 -0.02 0.04 -0.07 -0.04 2.98 2.89 2gxsA1 TYR 105 HD2 0.00 0.14 -0.36 -0.04 7.15 6.90 2gxsA1 TYR 105 HE2 0.01 0.05 -0.14 -0.04 6.85 6.73 2gxsA1 GLY 106 H 0.12 0.01 0.15 -0.55 8.43 8.16 2gxsA1 GLY 106 HA2 0.04 0.16 0.61 -0.51 4.01 4.31 2gxsA1 GLY 106 HA3 0.07 0.02 0.37 -0.51 4.01 3.97 2gxsA1 GLY 107 H 0.08 0.17 0.18 -0.55 8.43 8.31 2gxsA1 GLY 107 HA2 0.06 0.05 0.34 -0.51 4.01 3.96 2gxsA1 GLY 107 HA3 0.09 0.07 0.49 -0.51 4.01 4.15 2gxsA1 THR 108 H 0.08 0.08 -0.17 -0.55 8.28 7.73 2gxsA1 THR 108 HA 0.07 0.17 0.70 -0.75 4.39 4.57 2gxsA1 THR 108 HB 0.14 0.07 -0.18 -0.04 4.32 4.30 2gxsA1 THR 108 HG23 -0.12 0.03 -0.19 -0.04 1.22 0.90 2gxsA1 GLY 109 H 0.05 0.13 0.14 -0.55 8.43 8.20 2gxsA1 GLY 109 HA2 0.08 0.12 0.56 -0.51 4.01 4.27 2gxsA1 GLY 109 HA3 0.06 0.02 0.37 -0.51 4.01 3.95 2gxsA1 TYR 110 H 0.26 0.20 0.19 -0.55 8.29 8.38 2gxsA1 TYR 110 HA 0.12 0.12 0.61 -0.75 4.56 4.66 2gxsA1 TYR 110 HB2 0.05 0.01 0.14 -0.04 3.06 3.22 2gxsA1 TYR 110 HB3 0.11 0.06 -0.05 -0.04 2.98 3.05 2gxsA1 TYR 110 HD2 0.09 0.00 -0.07 -0.04 7.15 7.13 2gxsA1 TYR 110 HE2 -0.01 0.01 -0.02 -0.04 6.85 6.79 2gxsA1 GLY 111 H 0.12 0.09 -0.10 -0.55 8.43 7.98 2gxsA1 GLY 111 HA2 0.05 0.13 0.15 -0.51 4.01 3.83 2gxsA1 GLY 111 HA3 0.04 0.11 0.30 -0.51 4.01 3.95 2gxsA1 LYS 112 H 0.02 0.08 -0.10 -0.55 8.42 7.86 2gxsA1 LYS 112 HA -0.01 0.00 0.34 -0.75 4.32 3.89 2gxsA1 LYS 112 HB2 -0.02 -0.05 0.07 -0.04 1.87 1.83 2gxsA1 LYS 112 HB3 -0.02 0.00 -0.03 -0.04 1.79 1.70 2gxsA1 LYS 112 HG2 0.00 0.00 0.03 -0.04 1.46 1.45 2gxsA1 LYS 112 HG3 0.01 0.00 0.06 -0.04 1.46 1.48 2gxsA1 LYS 112 HD2 0.01 -0.08 0.03 -0.04 1.69 1.61 2gxsA1 LYS 112 HD3 0.01 0.04 0.01 -0.04 1.68 1.70 2gxsA1 LYS 112 HE2 0.02 0.05 0.01 -0.04 2.99 3.03 2gxsA1 LYS 112 HE3 0.02 0.01 0.02 -0.04 2.99 3.00 2gxsA1 GLN 113 H -0.03 0.15 -0.20 -0.55 8.47 7.83 2gxsA1 GLN 113 HA -0.07 0.11 0.36 -0.75 4.36 4.00 2gxsA1 GLN 113 HB2 0.01 0.05 0.10 -0.04 2.15 2.28 2gxsA1 GLN 113 HB3 -0.01 0.01 -0.03 -0.04 2.02 1.96 2gxsA1 GLN 113 HG2 -0.14 0.28 0.15 -0.04 2.40 2.64 2gxsA1 GLN 113 HG3 -0.13 -0.11 0.07 -0.04 2.39 2.18 2gxsA1 GLN 113 HE21 -0.57 0.22 0.18 -0.04 6.97 6.76 2gxsA1 GLN 113 HE22 -0.74 0.05 0.04 -0.04 7.69 7.01 2gxsA1 LYS 114 H -0.12 0.58 -0.07 -0.55 8.42 8.24 2gxsA1 LYS 114 HA -0.47 0.07 0.43 -0.75 4.32 3.60 2gxsA1 LYS 114 HB2 -0.21 -0.00 0.05 -0.04 1.87 1.67 2gxsA1 LYS 114 HB3 -0.09 0.02 0.02 -0.04 1.79 1.69 2gxsA1 LYS 114 HG2 -0.14 0.06 -0.10 -0.04 1.46 1.23 2gxsA1 LYS 114 HG3 -0.37 -0.01 0.01 -0.04 1.46 1.04 2gxsA1 LYS 114 HD2 0.03 -0.05 -0.05 -0.04 1.69 1.58 2gxsA1 LYS 114 HD3 0.03 -0.06 -0.08 -0.04 1.68 1.53 2gxsA1 LYS 114 HE2 -0.02 0.02 -0.06 -0.04 2.99 2.89 2gxsA1 LYS 114 HE3 -0.05 0.06 -0.05 -0.04 2.99 2.91 2gxsA1 GLU 115 H -0.07 0.59 -0.07 -0.55 8.60 8.50 2gxsA1 GLU 115 HA -0.05 0.00 0.39 -0.75 4.29 3.88 2gxsA1 GLU 115 HB2 -0.04 0.11 0.23 -0.04 2.09 2.35 2gxsA1 GLU 115 HB3 -0.03 0.00 -0.06 -0.04 1.99 1.85 2gxsA1 GLU 115 HG2 -0.02 0.00 0.02 -0.04 2.34 2.30 2gxsA1 GLU 115 HG3 -0.02 0.00 0.02 -0.04 2.34 2.30 2gxsA1 ALA 116 H -0.07 0.49 -0.14 -0.55 8.40 8.14 2gxsA1 ALA 116 HA -0.04 0.04 0.31 -0.75 4.34 3.90 2gxsA1 ALA 116 HB3 -0.04 0.00 0.07 -0.04 1.41 1.39 2gxsA1 LEU 117 H -0.12 0.44 -0.17 -0.55 8.37 7.97 2gxsA1 LEU 117 HA -0.07 0.04 0.31 -0.75 4.35 3.88 2gxsA1 LEU 117 HB2 -0.21 0.02 0.10 -0.04 1.64 1.51 2gxsA1 LEU 117 HB3 -0.12 0.14 0.01 -0.04 1.64 1.63 2gxsA1 LEU 117 HG -0.14 0.11 0.00 -0.04 1.64 1.58 2gxsA1 LEU 117 HD13 -0.24 -0.06 -0.19 -0.04 0.93 0.39 2gxsA1 LEU 117 HD23 -0.05 -0.01 -0.10 -0.04 0.89 0.69 2gxsA1 LEU 118 H -0.09 0.39 -0.19 -0.55 8.37 7.93 2gxsA1 LEU 118 HA -0.06 0.10 0.39 -0.75 4.35 4.03 2gxsA1 LEU 118 HB2 -0.06 0.02 0.18 -0.04 1.64 1.74 2gxsA1 LEU 118 HB3 -0.04 -0.05 0.00 -0.04 1.64 1.51 2gxsA1 LEU 118 HG -0.05 0.01 0.02 -0.04 1.64 1.58 2gxsA1 LEU 118 HD13 -0.11 0.11 0.01 -0.04 0.93 0.90 2gxsA1 LEU 118 HD23 -0.05 -0.05 -0.08 -0.04 0.89 0.66 2gxsA1 ARG 119 H -0.05 0.42 -0.16 -0.55 8.46 8.12 2gxsA1 ARG 119 HA -0.02 -0.05 0.52 -0.75 4.34 4.03 2gxsA1 ARG 119 HB2 -0.03 0.13 0.14 -0.04 1.90 2.09 2gxsA1 ARG 119 HB3 -0.02 -0.06 0.09 -0.04 1.80 1.77 2gxsA1 ARG 119 HG2 -0.02 -0.05 0.03 -0.04 1.67 1.59 2gxsA1 ARG 119 HG3 -0.03 0.16 0.04 -0.04 1.67 1.80 2gxsA1 ARG 119 HD2 -0.02 -0.01 0.01 -0.04 3.22 3.16 2gxsA1 ARG 119 HD3 -0.02 -0.10 -0.04 -0.04 3.22 3.03 2gxsA1 GLY 120 H -0.04 0.30 -0.45 -0.55 8.43 7.69 2gxsA1 GLY 120 HA2 -0.02 0.35 0.20 -0.51 4.01 4.03 2gxsA1 GLY 120 HA3 -0.02 0.04 0.77 -0.51 4.01 4.29 2gxsA1 ALA 121 H -0.02 0.65 0.08 -0.55 8.40 8.56 2gxsA1 ALA 121 HA -0.02 0.04 0.62 -0.75 4.34 4.22 2gxsA1 ALA 121 HB3 -0.03 0.01 -0.17 -0.04 1.41 1.18 2gxsA1 ASP 122 H -0.02 0.46 0.29 -0.55 8.40 8.59 2gxsA1 ASP 122 HA -0.01 0.21 0.85 -0.75 4.63 4.92 2gxsA1 ASP 122 HB2 -0.04 0.01 0.16 -0.04 2.71 2.80 2gxsA1 ASP 122 HB3 -0.03 0.05 0.06 -0.04 2.70 2.74 2gxsA1 ALA 123 H -0.02 0.53 0.34 -0.55 8.40 8.70 2gxsA1 ALA 123 HA -0.01 0.27 0.99 -0.75 4.34 4.84 2gxsA1 ALA 123 HB3 -0.01 -0.01 -0.13 -0.04 1.41 1.22 2gxsA1 VAL 124 H -0.00 0.64 0.32 -0.55 8.24 8.64 2gxsA1 VAL 124 HA 0.00 0.27 1.06 -0.75 4.13 4.71 2gxsA1 VAL 124 HB -0.01 0.01 0.12 -0.04 2.12 2.21 2gxsA1 VAL 124 HG13 0.01 -0.02 -0.23 -0.04 0.97 0.68 2gxsA1 VAL 124 HG23 -0.01 0.01 -0.17 -0.04 0.95 0.74 2gxsA1 VAL 125 H 0.02 0.62 0.25 -0.55 8.24 8.58 2gxsA1 VAL 125 HA 0.01 0.26 0.99 -0.75 4.13 4.62 2gxsA1 VAL 125 HB 0.05 -0.04 0.16 -0.04 2.12 2.25 2gxsA1 VAL 125 HG13 0.04 -0.04 -0.08 -0.04 0.97 0.84 2gxsA1 VAL 125 HG23 0.04 0.01 -0.25 -0.04 0.95 0.71 2gxsA1 ALA 126 H -0.01 0.73 0.39 -0.55 8.40 8.97 2gxsA1 ALA 126 HA 0.03 0.32 1.22 -0.75 4.34 5.16 2gxsA1 ALA 126 HB3 -0.03 0.02 -0.11 -0.04 1.41 1.25 2gxsA1 THR 127 H -0.01 0.47 0.31 -0.55 8.28 8.50 2gxsA1 THR 127 HA -0.16 0.46 0.83 -0.75 4.39 4.77 2gxsA1 THR 127 HB -0.20 0.08 0.13 -0.04 4.32 4.29 2gxsA1 THR 127 HG23 0.02 0.01 -0.27 -0.04 1.22 0.94 2gxsA1 PRO 128 HA -0.20 0.19 0.17 -0.51 4.44 4.09 2gxsA1 PRO 128 HB2 -0.50 -0.00 0.02 -0.04 2.28 1.76 2gxsA1 PRO 128 HB3 -0.16 0.09 -0.06 -0.04 2.02 1.86 2gxsA1 PRO 128 HG2 -0.47 -0.00 0.05 -0.04 2.03 1.57 2gxsA1 PRO 128 HG3 -0.21 0.08 0.01 -0.04 2.03 1.86 2gxsA1 PRO 128 HD2 -1.54 0.08 0.24 -0.04 3.68 2.42 2gxsA1 PRO 128 HD3 -0.40 0.45 0.35 -0.04 3.65 4.01 2gxsA1 GLY 129 H -0.50 0.13 -0.10 -0.55 8.43 7.41 2gxsA1 GLY 129 HA2 -0.03 0.16 0.38 -0.51 4.01 4.01 2gxsA1 GLY 129 HA3 -0.00 0.09 0.29 -0.51 4.01 3.88 2gxsA1 ARG 130 H -0.15 0.04 -0.17 -0.55 8.46 7.62 2gxsA1 ARG 130 HA -0.28 0.00 0.39 -0.75 4.34 3.70 2gxsA1 ARG 130 HB2 -0.18 0.00 -0.09 -0.04 1.90 1.59 2gxsA1 ARG 130 HB3 -0.24 0.00 -0.17 -0.04 1.80 1.35 2gxsA1 ARG 130 HG2 -1.04 0.00 -0.18 -0.04 1.67 0.41 2gxsA1 ARG 130 HG3 -0.72 0.00 -0.02 -0.04 1.67 0.89 2gxsA1 ARG 130 HD2 -0.25 -0.05 -0.25 -0.04 3.22 2.63 2gxsA1 ARG 130 HD3 -0.42 0.00 -0.08 -0.04 3.22 2.68 2gxsA1 ALA 131 H -0.17 0.43 -0.31 -0.55 8.40 7.81 2gxsA1 ALA 131 HA -0.07 0.06 0.29 -0.75 4.34 3.87 2gxsA1 ALA 131 HB3 -0.07 0.04 -0.08 -0.04 1.41 1.26 2gxsA1 LEU 132 H -0.10 0.36 -0.41 -0.55 8.37 7.67 2gxsA1 LEU 132 HA -0.02 0.13 0.34 -0.75 4.35 4.04 2gxsA1 LEU 132 HB2 -0.03 0.04 0.11 -0.04 1.64 1.72 2gxsA1 LEU 132 HB3 -0.03 0.02 0.12 -0.04 1.64 1.71 2gxsA1 LEU 132 HG 0.00 -0.01 -0.12 -0.04 1.64 1.46 2gxsA1 LEU 132 HD13 0.00 0.02 -0.01 -0.04 0.93 0.91 2gxsA1 LEU 132 HD23 0.01 -0.02 -0.04 -0.04 0.89 0.81 2gxsA1 ASP 133 H -0.12 0.34 -0.13 -0.55 8.40 7.94 2gxsA1 ASP 133 HA -0.01 0.00 0.46 -0.75 4.63 4.33 2gxsA1 ASP 133 HB2 -0.07 0.00 0.13 -0.04 2.71 2.72 2gxsA1 ASP 133 HB3 -0.34 0.00 0.19 -0.04 2.70 2.51 2gxsA1 TYR 134 H -0.18 0.51 -0.19 -0.55 8.29 7.88 2gxsA1 TYR 134 HA -0.06 0.03 0.41 -0.75 4.56 4.18 2gxsA1 TYR 134 HB2 -0.10 0.13 0.05 -0.04 3.06 3.10 2gxsA1 TYR 134 HB3 -0.08 -0.02 -0.07 -0.04 2.98 2.76 2gxsA1 TYR 134 HD2 -0.16 0.02 -0.14 -0.04 7.15 6.84 2gxsA1 TYR 134 HE2 -0.50 -0.03 -0.08 -0.04 6.85 6.20 2gxsA1 LEU 135 H 0.04 0.42 -0.19 -0.55 8.37 8.10 2gxsA1 LEU 135 HA 0.03 0.32 0.53 -0.75 4.35 4.48 2gxsA1 LEU 135 HB2 0.01 0.00 0.09 -0.04 1.64 1.71 2gxsA1 LEU 135 HB3 0.01 0.02 0.18 -0.04 1.64 1.81 2gxsA1 LEU 135 HG 0.01 0.02 -0.17 -0.04 1.64 1.47 2gxsA1 LEU 135 HD13 0.01 0.06 0.02 -0.04 0.93 0.97 2gxsA1 LEU 135 HD23 0.01 -0.02 -0.10 -0.04 0.89 0.74 2gxsA1 ARG 136 H 0.03 0.55 -0.05 -0.55 8.46 8.44 2gxsA1 ARG 136 HA 0.02 0.05 0.40 -0.75 4.34 4.05 2gxsA1 ARG 136 HB2 0.03 0.04 0.22 -0.04 1.90 2.15 2gxsA1 ARG 136 HB3 0.03 -0.02 -0.07 -0.04 1.80 1.71 2gxsA1 ARG 136 HG2 0.02 0.03 0.05 -0.04 1.67 1.73 2gxsA1 ARG 136 HG3 0.02 -0.01 0.03 -0.04 1.67 1.67 2gxsA1 ARG 136 HD2 0.03 -0.00 -0.01 -0.04 3.22 3.19 2gxsA1 ARG 136 HD3 0.02 -0.00 -0.01 -0.04 3.22 3.19 2gxsA1 GLN 137 H 0.07 0.35 -0.20 -0.55 8.47 8.15 2gxsA1 GLN 137 HA 0.04 0.07 0.54 -0.75 4.36 4.26 2gxsA1 GLN 137 HB2 0.10 -0.08 0.11 -0.04 2.15 2.23 2gxsA1 GLN 137 HB3 0.06 -0.01 0.06 -0.04 2.02 2.09 2gxsA1 GLN 137 HG2 0.10 -0.01 0.01 -0.04 2.40 2.46 2gxsA1 GLN 137 HG3 0.12 0.29 0.05 -0.04 2.39 2.81 2gxsA1 GLN 137 HE21 0.49 -0.08 -0.06 -0.04 6.97 7.28 2gxsA1 GLN 137 HE22 0.26 -0.03 -0.12 -0.04 7.69 7.75 2gxsA1 GLY 138 H 0.03 0.40 -0.38 -0.55 8.43 7.93 2gxsA1 GLY 138 HA2 0.01 0.10 0.25 -0.51 4.01 3.86 2gxsA1 GLY 138 HA3 0.01 0.09 0.63 -0.51 4.01 4.23 2gxsA1 VAL 139 H 0.01 0.10 -0.15 -0.55 8.24 7.65 2gxsA1 VAL 139 HA -0.08 0.11 0.37 -0.75 4.13 3.78 2gxsA1 VAL 139 HB -0.10 -0.09 0.12 -0.04 2.12 2.01 2gxsA1 VAL 139 HG13 -0.50 -0.02 -0.13 -0.04 0.97 0.27 2gxsA1 VAL 139 HG23 -0.08 -0.00 -0.06 -0.04 0.95 0.76 2gxsA1 LEU 140 H 0.02 0.36 -0.33 -0.55 8.37 7.87 2gxsA1 LEU 140 HA -0.03 0.18 0.70 -0.75 4.35 4.45 2gxsA1 LEU 140 HB2 0.06 -0.10 -0.15 -0.04 1.64 1.41 2gxsA1 LEU 140 HB3 0.06 -0.07 -0.21 -0.04 1.64 1.38 2gxsA1 LEU 140 HG 0.00 0.06 -0.39 -0.04 1.64 1.28 2gxsA1 LEU 140 HD13 -0.00 0.01 -0.10 -0.04 0.93 0.80 2gxsA1 LEU 140 HD23 0.02 -0.03 -0.11 -0.04 0.89 0.73 2gxsA1 ASP 141 H -0.02 0.30 0.06 -0.55 8.40 8.19 2gxsA1 ASP 141 HA -0.00 0.13 0.78 -0.75 4.63 4.78 2gxsA1 ASP 141 HB2 -0.01 0.15 -0.03 -0.04 2.71 2.77 2gxsA1 ASP 141 HB3 -0.01 0.04 0.16 -0.04 2.70 2.84 2gxsA1 LEU 142 H -0.00 0.24 0.07 -0.55 8.37 8.14 2gxsA1 LEU 142 HA -0.01 0.19 0.63 -0.75 4.35 4.41 2gxsA1 LEU 142 HB2 -0.00 0.17 -0.12 -0.04 1.64 1.65 2gxsA1 LEU 142 HB3 -0.01 0.00 0.03 -0.04 1.64 1.62 2gxsA1 LEU 142 HG -0.00 -0.00 -0.28 -0.04 1.64 1.31 2gxsA1 LEU 142 HD13 -0.02 -0.01 -0.12 -0.04 0.93 0.74 2gxsA1 LEU 142 HD23 -0.01 0.01 -0.26 -0.04 0.89 0.58 2gxsA1 SER 143 H -0.00 0.07 -0.22 -0.55 8.46 7.77 2gxsA1 SER 143 HA 0.00 0.18 0.26 -0.75 4.49 4.17 2gxsA1 SER 143 HB2 0.00 0.02 0.09 -0.04 3.95 4.03 2gxsA1 SER 143 HB3 0.00 -0.03 0.09 -0.04 3.93 3.96 2gxsA1 ARG 144 H -0.00 0.06 -0.48 -0.55 8.46 7.48 2gxsA1 ARG 144 HA 0.00 0.21 0.86 -0.75 4.34 4.66 2gxsA1 ARG 144 HB2 -0.00 0.19 -0.17 -0.04 1.90 1.87 2gxsA1 ARG 144 HB3 0.00 -0.01 0.08 -0.04 1.80 1.83 2gxsA1 ARG 144 HG2 -0.00 -0.13 -0.15 -0.04 1.67 1.35 2gxsA1 ARG 144 HG3 -0.00 -0.02 -0.04 -0.04 1.67 1.57 2gxsA1 ARG 144 HD2 0.00 0.17 -0.23 -0.04 3.22 3.13 2gxsA1 ARG 144 HD3 0.00 -0.06 -0.13 -0.04 3.22 2.99 2gxsA1 VAL 145 H -0.00 0.32 -0.20 -0.55 8.24 7.81 2gxsA1 VAL 145 HA -0.00 -0.03 0.34 -0.75 4.13 3.69 2gxsA1 VAL 145 HB -0.00 0.12 0.11 -0.04 2.12 2.30 2gxsA1 VAL 145 HG13 -0.01 -0.02 -0.37 -0.04 0.97 0.53 2gxsA1 VAL 145 HG23 -0.01 -0.06 -0.16 -0.04 0.95 0.67 2gxsA1 GLU 146 H 0.01 0.76 0.44 -0.55 8.60 9.27 2gxsA1 GLU 146 HA 0.01 0.15 0.83 -0.75 4.29 4.52 2gxsA1 GLU 146 HB2 0.01 0.07 0.23 -0.04 2.09 2.36 2gxsA1 GLU 146 HB3 0.02 -0.05 0.12 -0.04 1.99 2.04 2gxsA1 GLU 146 HG2 0.01 -0.02 -0.00 -0.04 2.34 2.29 2gxsA1 GLU 146 HG3 0.01 0.19 0.10 -0.04 2.34 2.60 2gxsA1 VAL 147 H 0.01 0.29 0.34 -0.55 8.24 8.33 2gxsA1 VAL 147 HA 0.01 0.37 0.98 -0.75 4.13 4.74 2gxsA1 VAL 147 HB 0.02 -0.14 0.16 -0.04 2.12 2.12 2gxsA1 VAL 147 HG13 0.04 -0.02 -0.18 -0.04 0.97 0.77 2gxsA1 VAL 147 HG23 0.03 0.03 -0.16 -0.04 0.95 0.81 2gxsA1 ALA 148 H -0.01 0.84 0.36 -0.55 8.40 9.04 2gxsA1 ALA 148 HA -0.04 0.21 1.05 -0.75 4.34 4.80 2gxsA1 ALA 148 HB3 -0.04 0.01 0.01 -0.04 1.41 1.34 2gxsA1 VAL 149 H -0.09 0.70 0.46 -0.55 8.24 8.76 2gxsA1 VAL 149 HA -0.08 0.38 1.15 -0.75 4.13 4.82 2gxsA1 VAL 149 HB -0.37 -0.12 0.14 -0.04 2.12 1.73 2gxsA1 VAL 149 HG13 -0.79 -0.05 -0.23 -0.04 0.97 -0.15 2gxsA1 VAL 149 HG23 -0.11 0.05 -0.19 -0.04 0.95 0.66 2gxsA1 LEU 150 H -0.05 0.73 0.36 -0.55 8.37 8.87 2gxsA1 LEU 150 HA -0.04 0.00 0.96 -0.75 4.35 4.52 2gxsA1 LEU 150 HB2 -0.04 0.00 0.27 -0.04 1.64 1.83 2gxsA1 LEU 150 HB3 0.01 0.00 0.04 -0.04 1.64 1.65 2gxsA1 LEU 150 HG -0.08 0.00 -0.16 -0.04 1.64 1.36 2gxsA1 LEU 150 HD13 -0.16 0.04 -0.10 -0.04 0.93 0.67 2gxsA1 LEU 150 HD23 -0.05 0.04 -0.16 -0.04 0.89 0.67 2gxsA1 ASP 151 H -0.05 0.85 0.22 -0.55 8.40 8.88 2gxsA1 ASP 151 HA 0.10 0.00 0.87 -0.75 4.63 4.84 2gxsA1 ASP 151 HB2 -0.23 0.00 -0.03 -0.04 2.71 2.40 2gxsA1 ASP 151 HB3 -0.01 0.00 0.07 -0.04 2.70 2.72 2gxsA1 GLU 152 H 0.15 0.21 0.20 -0.55 8.60 8.62 2gxsA1 GLU 152 HA 0.12 0.00 0.43 -0.75 4.29 4.08 2gxsA1 GLU 152 HB2 0.08 0.00 0.01 -0.04 2.09 2.13 2gxsA1 GLU 152 HB3 0.08 0.00 0.23 -0.04 1.99 2.26 2gxsA1 GLU 152 HG2 0.08 0.04 0.09 -0.04 2.34 2.51 2gxsA1 GLU 152 HG3 0.06 -0.02 -0.14 -0.04 2.34 2.21 2gxsA1 ALA 153 H 0.14 0.80 0.17 -0.55 8.40 8.96 2gxsA1 ALA 153 HA 0.26 0.11 0.30 -0.75 4.34 4.26 2gxsA1 ALA 153 HB3 0.12 0.04 0.04 -0.04 1.41 1.57 2gxsA1 ASP 154 H 0.14 0.03 -0.05 -0.55 8.40 7.98 2gxsA1 ASP 154 HA 0.19 0.11 0.37 -0.75 4.63 4.55 2gxsA1 ASP 154 HB2 0.09 -0.02 0.09 -0.04 2.71 2.83 2gxsA1 ASP 154 HB3 0.08 0.16 0.04 -0.04 2.70 2.93 2gxsA1 GLU 155 H 0.11 0.10 -0.20 -0.55 8.60 8.05 2gxsA1 GLU 155 HA 0.04 0.14 0.54 -0.75 4.29 4.27 2gxsA1 GLU 155 HB2 0.06 -0.02 0.12 -0.04 2.09 2.21 2gxsA1 GLU 155 HB3 0.09 0.08 0.15 -0.04 1.99 2.27 2gxsA1 GLU 155 HG2 0.08 -0.02 -0.11 -0.04 2.34 2.24 2gxsA1 GLU 155 HG3 0.03 0.04 0.08 -0.04 2.34 2.45 2gxsA1 MET 156 H 0.16 0.43 -0.08 -0.55 8.47 8.43 2gxsA1 MET 156 HA 0.30 0.04 0.40 -0.75 4.52 4.51 2gxsA1 MET 156 HB2 0.30 0.09 0.10 -0.04 2.15 2.60 2gxsA1 MET 156 HB3 0.25 -0.03 -0.05 -0.04 2.03 2.16 2gxsA1 MET 156 HG2 0.20 -0.07 -0.09 -0.04 2.63 2.63 2gxsA1 MET 156 HG3 0.15 0.19 -0.04 -0.04 2.56 2.82 2gxsA1 MET 156 HE3 0.16 0.02 -0.20 -0.04 2.10 2.04 2gxsA1 LEU 157 H 0.09 0.55 -0.23 -0.55 8.37 8.23 2gxsA1 LEU 157 HA -0.54 -0.08 0.40 -0.75 4.35 3.38 2gxsA1 LEU 157 HB2 0.06 -0.03 0.08 -0.04 1.64 1.71 2gxsA1 LEU 157 HB3 0.05 0.19 0.22 -0.04 1.64 2.06 2gxsA1 LEU 157 HG -0.11 0.09 -0.23 -0.04 1.64 1.35 2gxsA1 LEU 157 HD13 -0.43 -0.02 0.02 -0.04 0.93 0.46 2gxsA1 LEU 157 HD23 0.14 -0.02 -0.01 -0.04 0.89 0.97 2gxsA1 SER 158 H -0.03 0.51 -0.08 -0.55 8.46 8.32 2gxsA1 SER 158 HA -0.08 0.07 0.31 -0.75 4.49 4.03 2gxsA1 SER 158 HB2 -0.03 0.02 0.13 -0.04 3.95 4.03 2gxsA1 SER 158 HB3 -0.01 0.08 0.20 -0.04 3.93 4.17 2gxsA1 MET 159 H -0.14 0.29 -0.45 -0.55 8.47 7.63 2gxsA1 MET 159 HA -0.21 0.00 0.76 -0.75 4.52 4.31 2gxsA1 MET 159 HB2 -0.37 -0.01 0.10 -0.04 2.15 1.83 2gxsA1 MET 159 HB3 -0.62 0.00 0.14 -0.04 2.03 1.50 2gxsA1 MET 159 HG2 -0.09 0.00 0.04 -0.04 2.63 2.54 2gxsA1 MET 159 HG3 -0.06 0.00 0.01 -0.04 2.56 2.47 2gxsA1 MET 159 HE3 0.07 -0.00 -0.02 -0.04 2.10 2.11 2gxsA1 GLY 160 H -0.29 0.46 -0.16 -0.55 8.43 7.88 2gxsA1 GLY 160 HA2 -0.25 0.05 0.34 -0.51 4.01 3.64 2gxsA1 GLY 160 HA3 -0.29 0.19 0.59 -0.51 4.01 3.99 2gxsA1 PHE 161 H -0.26 0.65 0.13 -0.55 8.34 8.31 2gxsA1 PHE 161 HA -0.10 0.19 0.60 -0.75 4.62 4.56 2gxsA1 PHE 161 HB2 -0.08 0.06 0.08 -0.04 3.15 3.16 2gxsA1 PHE 161 HB3 -0.04 -0.10 0.14 -0.04 3.06 3.03 2gxsA1 PHE 161 HD2 -0.03 -0.02 0.02 -0.04 7.28 7.20 2gxsA1 PHE 161 HE2 -0.02 0.07 0.08 -0.04 7.38 7.47 2gxsA1 PHE 161 HZ -0.01 0.01 0.08 -0.04 7.32 7.36 2gxsA1 GLU 162 H -0.34 0.21 -0.37 -0.55 8.60 7.56 2gxsA1 GLU 162 HA -0.81 0.00 0.16 -0.75 4.29 2.89 2gxsA1 GLU 162 HB2 -0.32 0.00 -0.00 -0.04 2.09 1.72 2gxsA1 GLU 162 HB3 -1.09 0.00 0.02 -0.04 1.99 0.87 2gxsA1 GLU 162 HG2 -0.60 0.07 0.02 -0.04 2.34 1.78 2gxsA1 GLU 162 HG3 -1.19 -0.08 0.03 -0.04 2.34 1.05 2gxsA1 GLU 163 H -0.05 0.20 -0.21 -0.55 8.60 7.99 2gxsA1 GLU 163 HA 0.08 0.14 0.24 -0.75 4.29 3.99 2gxsA1 GLU 163 HB2 0.02 0.00 0.04 -0.04 2.09 2.11 2gxsA1 GLU 163 HB3 0.03 0.10 0.00 -0.04 1.99 2.09 2gxsA1 GLU 163 HG2 0.00 0.10 0.00 -0.04 2.34 2.41 2gxsA1 GLU 163 HG3 -0.00 -0.01 -0.03 -0.04 2.34 2.26 2gxsA1 GLU 164 H 0.07 0.04 -0.27 -0.55 8.60 7.90 2gxsA1 GLU 164 HA 0.03 0.13 0.32 -0.75 4.29 4.02 2gxsA1 GLU 164 HB2 0.08 -0.03 0.04 -0.04 2.09 2.14 2gxsA1 GLU 164 HB3 -0.02 0.11 -0.13 -0.04 1.99 1.91 2gxsA1 GLU 164 HG2 0.07 -0.09 -0.16 -0.04 2.34 2.12 2gxsA1 GLU 164 HG3 0.04 0.09 -0.03 -0.04 2.34 2.39 2gxsA1 VAL 165 H 0.11 0.55 -0.11 -0.55 8.24 8.24 2gxsA1 VAL 165 HA 0.03 0.04 0.42 -0.75 4.13 3.87 2gxsA1 VAL 165 HB 0.46 0.06 0.04 -0.04 2.12 2.64 2gxsA1 VAL 165 HG13 0.17 0.01 -0.22 -0.04 0.97 0.88 2gxsA1 VAL 165 HG23 0.18 -0.03 -0.04 -0.04 0.95 1.03 2gxsA1 GLU 166 H 0.21 0.48 -0.14 -0.55 8.60 8.60 2gxsA1 GLU 166 HA -0.17 0.05 0.43 -0.75 4.29 3.84 2gxsA1 GLU 166 HB2 0.17 0.06 0.10 -0.04 2.09 2.38 2gxsA1 GLU 166 HB3 0.23 0.05 -0.03 -0.04 1.99 2.19 2gxsA1 GLU 166 HG2 0.36 0.00 -0.03 -0.04 2.34 2.64 2gxsA1 GLU 166 HG3 0.54 0.01 0.05 -0.04 2.34 2.90 2gxsA1 ALA 167 H 0.05 0.44 -0.20 -0.55 8.40 8.14 2gxsA1 ALA 167 HA 0.04 0.08 0.38 -0.75 4.34 4.09 2gxsA1 ALA 167 HB3 0.03 -0.00 0.08 -0.04 1.41 1.48 2gxsA1 LEU 168 H -0.02 0.50 -0.16 -0.55 8.37 8.15 2gxsA1 LEU 168 HA -0.02 0.05 0.33 -0.75 4.35 3.96 2gxsA1 LEU 168 HB2 -0.05 0.01 0.09 -0.04 1.64 1.65 2gxsA1 LEU 168 HB3 -0.04 -0.01 -0.10 -0.04 1.64 1.44 2gxsA1 LEU 168 HG -0.02 0.08 0.01 -0.04 1.64 1.67 2gxsA1 LEU 168 HD13 -0.06 -0.04 -0.17 -0.04 0.93 0.63 2gxsA1 LEU 168 HD23 -0.03 -0.01 -0.24 -0.04 0.89 0.57 2gxsA1 LEU 169 H -0.16 0.47 -0.13 -0.55 8.37 8.01 2gxsA1 LEU 169 HA -0.13 0.04 0.47 -0.75 4.35 3.98 2gxsA1 LEU 169 HB2 -0.83 0.03 0.09 -0.04 1.64 0.88 2gxsA1 LEU 169 HB3 -0.54 0.09 -0.06 -0.04 1.64 1.09 2gxsA1 LEU 169 HG -0.22 -0.00 -0.01 -0.04 1.64 1.37 2gxsA1 LEU 169 HD13 -0.42 -0.04 -0.11 -0.04 0.93 0.32 2gxsA1 LEU 169 HD23 -0.13 0.01 -0.09 -0.04 0.89 0.63 2gxsA1 SER 170 H -0.09 0.51 -0.20 -0.55 8.46 8.14 2gxsA1 SER 170 HA 0.20 0.05 0.38 -0.75 4.49 4.36 2gxsA1 SER 170 HB2 0.06 0.05 0.13 -0.04 3.95 4.16 2gxsA1 SER 170 HB3 0.10 -0.05 0.02 -0.04 3.93 3.96 2gxsA1 ALA 171 H -0.00 0.23 -0.60 -0.55 8.40 7.47 2gxsA1 ALA 171 HA 0.02 0.09 0.65 -0.75 4.34 4.34 2gxsA1 ALA 171 HB3 0.01 -0.04 0.04 -0.04 1.41 1.38 2gxsA1 THR 172 H -0.00 0.34 -0.22 -0.55 8.28 7.85 2gxsA1 THR 172 HA 0.00 0.19 0.75 -0.75 4.39 4.58 2gxsA1 THR 172 HB -0.00 0.07 0.03 -0.04 4.32 4.38 2gxsA1 THR 172 HG23 -0.02 -0.01 -0.02 -0.04 1.22 1.13 2gxsA1 PRO 173 HA 0.02 0.11 0.49 -0.51 4.44 4.55 2gxsA1 PRO 173 HB2 0.01 -0.13 -0.01 -0.04 2.28 2.11 2gxsA1 PRO 173 HB3 0.01 0.01 0.10 -0.04 2.02 2.10 2gxsA1 PRO 173 HG2 0.01 0.19 0.02 -0.04 2.03 2.20 2gxsA1 PRO 173 HG3 0.01 0.28 0.08 -0.04 2.03 2.35 2gxsA1 PRO 173 HD2 0.00 0.11 0.19 -0.04 3.68 3.94 2gxsA1 PRO 173 HD3 0.01 0.26 0.26 -0.04 3.65 4.13 2gxsA1 PRO 174 HA 0.03 0.13 0.22 -0.51 4.44 4.32 2gxsA1 PRO 174 HB2 0.01 0.01 0.05 -0.04 2.28 2.31 2gxsA1 PRO 174 HB3 0.03 0.04 0.10 -0.04 2.02 2.15 2gxsA1 PRO 174 HG2 0.01 -0.00 0.05 -0.04 2.03 2.04 2gxsA1 PRO 174 HG3 0.01 0.01 0.08 -0.04 2.03 2.09 2gxsA1 PRO 174 HD2 0.02 0.04 0.20 -0.04 3.68 3.89 2gxsA1 PRO 174 HD3 0.02 0.24 0.24 -0.04 3.65 4.11 2gxsA1 SER 175 H 0.01 0.01 -0.51 -0.55 8.46 7.43 2gxsA1 SER 175 HA 0.01 0.04 0.43 -0.75 4.49 4.21 2gxsA1 SER 175 HB2 0.01 -0.00 0.06 -0.04 3.95 3.97 2gxsA1 SER 175 HB3 0.01 -0.09 0.05 -0.04 3.93 3.85 2gxsA1 ARG 176 H 0.01 0.42 -0.27 -0.55 8.46 8.07 2gxsA1 ARG 176 HA 0.01 0.06 0.40 -0.75 4.34 4.06 2gxsA1 ARG 176 HB2 0.00 -0.12 -0.30 -0.04 1.90 1.45 2gxsA1 ARG 176 HB3 0.01 0.17 -0.03 -0.04 1.80 1.91 2gxsA1 ARG 176 HG2 0.02 0.09 -0.16 -0.04 1.67 1.58 2gxsA1 ARG 176 HG3 0.01 -0.09 -0.56 -0.04 1.67 0.98 2gxsA1 ARG 176 HD2 -0.01 -0.16 -0.21 -0.04 3.22 2.81 2gxsA1 ARG 176 HD3 0.00 0.03 -0.22 -0.04 3.22 2.99 2gxsA1 GLN 177 H 0.01 0.68 0.39 -0.55 8.47 9.01 2gxsA1 GLN 177 HA 0.01 0.11 0.72 -0.75 4.36 4.44 2gxsA1 GLN 177 HB2 0.02 0.17 0.17 -0.04 2.15 2.47 2gxsA1 GLN 177 HB3 0.02 -0.06 0.25 -0.04 2.02 2.19 2gxsA1 GLN 177 HG2 0.02 -0.21 -0.38 -0.04 2.40 1.79 2gxsA1 GLN 177 HG3 0.01 0.09 -0.38 -0.04 2.39 2.07 2gxsA1 GLN 177 HE21 0.05 0.28 0.18 -0.04 6.97 7.44 2gxsA1 GLN 177 HE22 0.03 0.48 -0.04 -0.04 7.69 8.13 2gxsA1 THR 178 H -0.01 0.21 0.13 -0.55 8.28 8.07 2gxsA1 THR 178 HA -0.02 0.32 1.06 -0.75 4.39 4.99 2gxsA1 THR 178 HB -0.02 -0.08 0.12 -0.04 4.32 4.29 2gxsA1 THR 178 HG23 -0.04 -0.05 -0.15 -0.04 1.22 0.94 2gxsA1 LEU 179 H -0.03 0.62 0.40 -0.55 8.37 8.82 2gxsA1 LEU 179 HA -0.10 0.29 0.96 -0.75 4.35 4.74 2gxsA1 LEU 179 HB2 0.09 -0.15 0.11 -0.04 1.64 1.65 2gxsA1 LEU 179 HB3 0.04 -0.06 -0.00 -0.04 1.64 1.58 2gxsA1 LEU 179 HG 0.04 0.04 -0.27 -0.04 1.64 1.40 2gxsA1 LEU 179 HD13 0.19 0.00 -0.06 -0.04 0.93 1.01 2gxsA1 LEU 179 HD23 0.03 0.05 -0.01 -0.04 0.89 0.92 2gxsA1 LEU 180 H -0.29 0.72 0.36 -0.55 8.37 8.61 2gxsA1 LEU 180 HA -0.09 0.01 1.00 -0.75 4.35 4.52 2gxsA1 LEU 180 HB2 -0.13 0.09 -0.11 -0.04 1.64 1.44 2gxsA1 LEU 180 HB3 -0.16 0.12 0.12 -0.04 1.64 1.68 2gxsA1 LEU 180 HG -0.12 -0.10 -0.36 -0.04 1.64 1.01 2gxsA1 LEU 180 HD13 -0.12 -0.02 -0.06 -0.04 0.93 0.69 2gxsA1 LEU 180 HD23 -0.16 0.00 -0.12 -0.04 0.89 0.57 2gxsA1 PHE 181 H 0.12 0.70 0.38 -0.55 8.34 8.99 2gxsA1 PHE 181 HA 0.02 0.42 1.03 -0.75 4.62 5.34 2gxsA1 PHE 181 HB2 0.03 -0.23 0.31 -0.04 3.15 3.22 2gxsA1 PHE 181 HB3 0.06 -0.03 0.09 -0.04 3.06 3.14 2gxsA1 PHE 181 HD2 -0.00 -0.01 -0.14 -0.04 7.28 7.09 2gxsA1 PHE 181 HE2 0.08 0.07 -0.17 -0.04 7.38 7.32 2gxsA1 PHE 181 HZ 0.18 0.16 -0.24 -0.04 7.32 7.37 2gxsA1 SER 182 H 0.06 0.75 0.26 -0.55 8.46 8.98 2gxsA1 SER 182 HA 0.10 -0.21 0.86 -0.75 4.49 4.48 2gxsA1 SER 182 HB2 0.03 0.03 -0.07 -0.04 3.95 3.90 2gxsA1 SER 182 HB3 -0.00 0.21 0.01 -0.04 3.93 4.10 2gxsA1 ALA 183 H 0.08 0.02 0.21 -0.55 8.40 8.16 2gxsA1 ALA 183 HA 0.06 0.02 0.43 -0.75 4.34 4.10 2gxsA1 ALA 183 HB3 0.06 0.03 0.05 -0.04 1.41 1.50 2gxsA1 THR 184 H 0.06 -0.17 -0.11 -0.55 8.28 7.51 2gxsA1 THR 184 HA 0.03 0.40 0.90 -0.75 4.39 4.97 2gxsA1 THR 184 HB 0.04 0.12 0.05 -0.04 4.32 4.48 2gxsA1 THR 184 HG23 0.04 0.00 -0.13 -0.04 1.22 1.09 2gxsA1 LEU 185 H 0.04 -0.13 -0.19 -0.55 8.37 7.54 2gxsA1 LEU 185 HA 0.02 -0.10 0.25 -0.75 4.35 3.77 2gxsA1 LEU 185 HB2 0.00 0.02 -0.18 -0.04 1.64 1.44 2gxsA1 LEU 185 HB3 0.01 0.16 0.02 -0.04 1.64 1.79 2gxsA1 LEU 185 HG -0.01 -0.03 -0.10 -0.04 1.64 1.46 2gxsA1 LEU 185 HD13 -0.04 -0.01 -0.14 -0.04 0.93 0.69 2gxsA1 LEU 185 HD23 -0.02 0.03 -0.07 -0.04 0.89 0.79 2gxsA1 PRO 186 HA 0.06 0.27 0.45 -0.51 4.44 4.71 2gxsA1 PRO 186 HB2 0.14 -0.08 0.02 -0.04 2.28 2.31 2gxsA1 PRO 186 HB3 0.09 0.16 0.05 -0.04 2.02 2.28 2gxsA1 PRO 186 HG2 0.22 -0.19 -0.06 -0.04 2.03 1.97 2gxsA1 PRO 186 HG3 0.16 0.07 -0.00 -0.04 2.03 2.22 2gxsA1 PRO 186 HD2 0.09 -0.02 0.08 -0.04 3.68 3.79 2gxsA1 PRO 186 HD3 0.08 0.05 -0.14 -0.04 3.65 3.61 2gxsA1 SER 187 H 0.08 0.20 0.14 -0.55 8.46 8.33 2gxsA1 SER 187 HA 0.05 0.00 0.20 -0.75 4.49 3.99 2gxsA1 SER 187 HB2 0.05 0.00 0.12 -0.04 3.95 4.08 2gxsA1 SER 187 HB3 0.09 0.00 0.12 -0.04 3.93 4.10 2gxsA1 TRP 188 H 0.28 0.08 -0.23 -0.55 7.97 7.54 2gxsA1 TRP 188 HA 0.02 0.16 0.33 -0.75 4.62 4.38 2gxsA1 TRP 188 HB2 0.02 0.06 0.04 -0.04 3.23 3.31 2gxsA1 TRP 188 HB3 0.02 -0.09 -0.02 -0.04 3.23 3.11 2gxsA1 TRP 188 HD1 0.04 0.08 -0.01 -0.04 7.22 7.29 2gxsA1 TRP 188 HE1 0.05 0.12 -0.05 -0.04 10.20 10.29 2gxsA1 TRP 188 HE3 0.03 -0.06 -0.15 -0.04 7.59 7.37 2gxsA1 TRP 188 HZ2 0.02 0.12 -0.05 -0.04 7.44 7.49 2gxsA1 TRP 188 HZ3 0.04 0.04 -0.04 -0.04 7.13 7.13 2gxsA1 TRP 188 HH2 0.03 -0.00 -0.14 -0.04 7.19 7.04 2gxsA1 ALA 189 H 0.13 0.08 -0.31 -0.55 8.40 7.76 2gxsA1 ALA 189 HA -0.47 0.03 0.39 -0.75 4.34 3.53 2gxsA1 ALA 189 HB3 -0.03 0.02 -0.04 -0.04 1.41 1.31 2gxsA1 LYS 190 H -0.03 0.40 -0.29 -0.55 8.42 7.95 2gxsA1 LYS 190 HA -0.06 0.06 0.36 -0.75 4.32 3.92 2gxsA1 LYS 190 HB2 -0.01 0.07 0.08 -0.04 1.87 1.98 2gxsA1 LYS 190 HB3 -0.02 0.04 -0.01 -0.04 1.79 1.75 2gxsA1 LYS 190 HG2 -0.02 -0.01 -0.06 -0.04 1.46 1.33 2gxsA1 LYS 190 HG3 -0.00 0.10 -0.18 -0.04 1.46 1.34 2gxsA1 LYS 190 HD2 0.01 -0.08 -0.06 -0.04 1.69 1.52 2gxsA1 LYS 190 HD3 -0.00 0.03 -0.04 -0.04 1.68 1.62 2gxsA1 LYS 190 HE2 0.01 0.13 -0.03 -0.04 2.99 3.06 2gxsA1 LYS 190 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.91 2gxsA1 ARG 191 H -0.06 0.44 -0.19 -0.55 8.46 8.09 2gxsA1 ARG 191 HA -0.04 0.06 0.43 -0.75 4.34 4.03 2gxsA1 ARG 191 HB2 -0.06 0.13 0.17 -0.04 1.90 2.10 2gxsA1 ARG 191 HB3 0.01 -0.01 -0.00 -0.04 1.80 1.76 2gxsA1 ARG 191 HG2 0.02 0.01 0.01 -0.04 1.67 1.67 2gxsA1 ARG 191 HG3 0.07 0.16 -0.00 -0.04 1.67 1.85 2gxsA1 ARG 191 HD2 0.09 0.04 -0.02 -0.04 3.22 3.28 2gxsA1 ARG 191 HD3 0.08 -0.00 -0.05 -0.04 3.22 3.21 2gxsA1 LEU 192 H -0.34 0.41 -0.17 -0.55 8.37 7.71 2gxsA1 LEU 192 HA 0.04 0.04 0.34 -0.75 4.35 4.01 2gxsA1 LEU 192 HB2 -0.41 0.08 0.09 -0.04 1.64 1.36 2gxsA1 LEU 192 HB3 -0.22 0.02 -0.10 -0.04 1.64 1.30 2gxsA1 LEU 192 HG -1.44 0.11 -0.04 -0.04 1.64 0.23 2gxsA1 LEU 192 HD13 -1.11 -0.05 -0.10 -0.04 0.93 -0.36 2gxsA1 LEU 192 HD23 -0.20 0.00 -0.09 -0.04 0.89 0.56 2gxsA1 ALA 193 H -0.14 0.45 -0.26 -0.55 8.40 7.91 2gxsA1 ALA 193 HA -0.07 0.02 0.25 -0.75 4.34 3.79 2gxsA1 ALA 193 HB3 -0.08 0.01 0.01 -0.04 1.41 1.31 2gxsA1 GLU 194 H -0.08 0.41 -0.21 -0.55 8.60 8.18 2gxsA1 GLU 194 HA -0.06 0.08 0.43 -0.75 4.29 3.99 2gxsA1 GLU 194 HB2 -0.05 -0.02 0.09 -0.04 2.09 2.07 2gxsA1 GLU 194 HB3 -0.07 0.03 0.15 -0.04 1.99 2.07 2gxsA1 GLU 194 HG2 -0.07 0.04 -0.16 -0.04 2.34 2.11 2gxsA1 GLU 194 HG3 -0.05 -0.01 0.03 -0.04 2.34 2.27 2gxsA1 ARG 195 H -0.14 0.44 -0.09 -0.55 8.46 8.12 2gxsA1 ARG 195 HA -0.24 0.00 0.42 -0.75 4.34 3.76 2gxsA1 ARG 195 HB2 -0.33 0.05 0.12 -0.04 1.90 1.69 2gxsA1 ARG 195 HB3 -1.29 0.00 -0.14 -0.04 1.80 0.34 2gxsA1 ARG 195 HG2 -0.24 0.00 0.01 -0.04 1.67 1.40 2gxsA1 ARG 195 HG3 -0.16 0.00 0.00 -0.04 1.67 1.47 2gxsA1 ARG 195 HD2 -0.43 -0.00 -0.07 -0.04 3.22 2.68 2gxsA1 ARG 195 HD3 -0.22 0.00 -0.03 -0.04 3.22 2.93 2gxsA1 TYR 196 H -0.05 0.55 -0.07 -0.55 8.29 8.17 2gxsA1 TYR 196 HA -0.04 0.26 0.84 -0.75 4.56 4.87 2gxsA1 TYR 196 HB2 -0.09 0.02 -0.01 -0.04 3.06 2.93 2gxsA1 TYR 196 HB3 -0.05 -0.00 0.05 -0.04 2.98 2.93 2gxsA1 TYR 196 HD2 -0.06 0.05 -0.08 -0.04 7.15 7.02 2gxsA1 TYR 196 HE2 0.00 -0.02 -0.11 -0.04 6.85 6.68 2gxsA1 MET 197 H -0.02 0.35 -0.10 -0.55 8.47 8.15 2gxsA1 MET 197 HA 0.00 0.19 0.83 -0.75 4.52 4.79 2gxsA1 MET 197 HB2 -0.04 0.15 0.04 -0.04 2.15 2.26 2gxsA1 MET 197 HB3 -0.03 -0.06 0.00 -0.04 2.03 1.90 2gxsA1 MET 197 HG2 -0.02 0.10 -0.23 -0.04 2.63 2.44 2gxsA1 MET 197 HG3 -0.01 -0.04 -0.47 -0.04 2.56 2.00 2gxsA1 MET 197 HE3 -0.08 -0.02 -0.21 -0.04 2.10 1.75 2gxsA1 LYS 198 H -0.01 0.17 0.09 -0.55 8.42 8.11 2gxsA1 LYS 198 HA -0.02 0.16 0.93 -0.75 4.32 4.64 2gxsA1 LYS 198 HB2 -0.01 -0.00 0.19 -0.04 1.87 2.01 2gxsA1 LYS 198 HB3 -0.01 -0.01 0.03 -0.04 1.79 1.75 2gxsA1 LYS 198 HG2 -0.01 0.02 -0.17 -0.04 1.46 1.26 2gxsA1 LYS 198 HG3 -0.00 0.05 -0.08 -0.04 1.46 1.39 2gxsA1 LYS 198 HD2 -0.00 -0.03 0.03 -0.04 1.69 1.65 2gxsA1 LYS 198 HD3 -0.00 -0.09 -0.01 -0.04 1.68 1.53 2gxsA1 LYS 198 HE2 0.00 -0.15 -0.02 -0.04 2.99 2.78 2gxsA1 LYS 198 HE3 0.00 0.16 0.05 -0.04 2.99 3.16 2gxsA1 ASN 199 H -0.02 0.16 0.07 -0.55 8.53 8.20 2gxsA1 ASN 199 HA -0.02 -0.00 0.31 -0.75 4.76 4.29 2gxsA1 ASN 199 HB2 -0.01 0.12 0.01 -0.04 2.88 2.96 2gxsA1 ASN 199 HB3 -0.01 -0.02 0.14 -0.04 2.79 2.86 2gxsA1 ASN 199 HD21 -0.01 0.01 -0.04 -0.04 7.03 6.95 2gxsA1 ASN 199 HD22 -0.01 0.07 -0.24 -0.04 7.74 7.52 2gxsA1 PRO 200 HA -0.03 0.28 0.18 -0.51 4.44 4.36 2gxsA1 PRO 200 HB2 -0.05 -0.08 -0.34 -0.04 2.28 1.76 2gxsA1 PRO 200 HB3 -0.05 0.00 -0.22 -0.04 2.02 1.71 2gxsA1 PRO 200 HG2 -0.04 -0.03 -0.09 -0.04 2.03 1.82 2gxsA1 PRO 200 HG3 -0.05 0.03 -0.14 -0.04 2.03 1.83 2gxsA1 PRO 200 HD2 -0.03 0.05 -0.00 -0.04 3.68 3.65 2gxsA1 PRO 200 HD3 -0.03 0.10 -0.37 -0.04 3.65 3.31 2gxsA1 VAL 201 H -0.02 0.48 0.30 -0.55 8.24 8.45 2gxsA1 VAL 201 HA -0.02 0.10 0.85 -0.75 4.13 4.31 2gxsA1 VAL 201 HB -0.01 -0.00 0.17 -0.04 2.12 2.23 2gxsA1 VAL 201 HG13 -0.01 -0.01 -0.10 -0.04 0.97 0.81 2gxsA1 VAL 201 HG23 -0.00 0.04 0.05 -0.04 0.95 0.99 2gxsA1 LEU 202 H -0.02 0.21 0.13 -0.55 8.37 8.13 2gxsA1 LEU 202 HA -0.05 0.17 0.84 -0.75 4.35 4.55 2gxsA1 LEU 202 HB2 -0.04 0.01 -0.03 -0.04 1.64 1.54 2gxsA1 LEU 202 HB3 -0.02 0.03 0.09 -0.04 1.64 1.69 2gxsA1 LEU 202 HG -0.04 -0.02 -0.13 -0.04 1.64 1.41 2gxsA1 LEU 202 HD13 -0.03 -0.01 -0.10 -0.04 0.93 0.75 2gxsA1 LEU 202 HD23 -0.01 -0.01 -0.34 -0.04 0.89 0.49 2gxsA1 ILE 203 H -0.04 0.68 0.32 -0.55 8.25 8.67 2gxsA1 ILE 203 HA 0.00 0.19 0.83 -0.75 4.18 4.45 2gxsA1 ILE 203 HB 0.00 -0.09 0.17 -0.04 1.89 1.94 2gxsA1 ILE 203 HG12 0.01 0.07 -0.16 -0.04 1.49 1.37 2gxsA1 ILE 203 HG13 -0.01 -0.01 -0.50 -0.04 1.21 0.65 2gxsA1 ILE 203 HG23 0.02 -0.01 -0.15 -0.04 0.93 0.76 2gxsA1 ILE 203 HD13 0.02 0.00 -0.24 -0.04 0.88 0.62 2gxsA1 ASN 204 H 0.01 0.32 0.10 -0.55 8.53 8.40 2gxsA1 ASN 204 HA 0.02 0.06 1.09 -0.75 4.76 5.17 2gxsA1 ASN 204 HB2 0.00 -0.02 -0.02 -0.04 2.88 2.81 2gxsA1 ASN 204 HB3 0.01 0.08 0.16 -0.04 2.79 2.99 2gxsA1 ASN 204 HD21 0.01 0.07 -0.02 -0.04 7.03 7.06 2gxsA1 ASN 204 HD22 0.01 0.00 -0.02 -0.04 7.74 7.69 2gxsA1 VAL 205 H 0.04 0.45 0.23 -0.55 8.24 8.41 2gxsA1 VAL 205 HA 0.02 0.24 0.79 -0.75 4.13 4.43 2gxsA1 VAL 205 HB 0.03 0.01 0.18 -0.04 2.12 2.30 2gxsA1 VAL 205 HG13 0.03 -0.02 -0.22 -0.04 0.97 0.72 2gxsA1 VAL 205 HG23 0.05 0.00 0.03 -0.04 0.95 0.99 2gxsA1 ILE 206 H 0.02 0.06 -0.18 -0.55 8.25 7.60 2gxsA1 ILE 206 HA 0.02 0.20 0.87 -0.75 4.18 4.52 2gxsA1 ILE 206 HB 0.03 -0.01 -0.00 -0.04 1.89 1.86 2gxsA1 ILE 206 HG12 0.04 -0.02 -0.27 -0.04 1.49 1.20 2gxsA1 ILE 206 HG13 0.03 0.21 -0.02 -0.04 1.21 1.39 2gxsA1 ILE 206 HG23 0.03 -0.07 -0.20 -0.04 0.93 0.65 2gxsA1 ILE 206 HD13 0.04 -0.03 -0.09 -0.04 0.88 0.76