============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. TYR 30 0.840 -9.831 -11.377 -4.194 -99.200 -91.000 TYR 47 0.840 -8.681 -15.851 4.268 -99.200 -91.000 HIS 53 0.900 -13.460 -22.479 10.237 -99.200 -91.000 TYR 61 0.840 -14.223 -1.533 19.602 -99.200 -91.000 HIS 62 0.900 -16.846 1.982 21.523 -99.200 -91.000 TYR 64 0.840 -16.476 0.404 11.099 -99.200 -91.000 HIS 78 0.900 -12.314 5.547 12.877 -99.200 -91.000 PHE 104 1.000 -5.183 -13.683 24.661 -99.200 -91.000 HIS 105 0.900 -9.595 -8.229 21.045 -99.200 -91.000 PHE 112 1.000 -3.577 -3.409 0.393 -99.200 -91.000 TYR 133 0.840 8.958 -1.245 8.377 -99.200 -91.000 PHE 155 1.000 11.303 9.571 9.116 -99.200 -91.000 PHE 161 1.000 4.914 13.754 3.762 -99.200 -91.000 TYR 167 0.840 -9.000 9.274 15.325 -99.200 -91.000 HIS 170 0.900 -5.123 -0.265 19.917 -99.200 -91.000 PHE 176 1.000 -10.474 -3.284 18.248 -99.200 -91.000 HIS 177 0.900 -9.196 0.329 20.458 -99.200 -91.000 HIS 184 0.900 0.623 6.847 16.647 -99.200 -91.000 TYR 185 0.840 0.765 14.006 20.017 -99.200 -91.000 PHE 200 1.000 3.584 -1.030 22.946 -99.200 -91.000 TRP 220 1.040 -18.958 4.905 12.735 -99.200 -91.000 TRP6 220 1.020 -17.479 4.055 14.395 -99.200 -91.000 TYR 233 0.840 2.316 1.425 5.506 -99.200 -91.000 HIS 235 0.900 3.312 -4.819 11.242 -99.200 -91.000 HIS 261 0.900 16.767 -2.507 20.383 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3matA1 ALA 2 HA 0.01 -0.07 0.15 -0.75 4.34 3.68 3matA1 ALA 2 HB3 0.01 -0.03 0.04 -0.04 1.41 1.40 3matA1 ILE 3 H 0.01 0.06 0.08 -0.55 8.25 7.85 3matA1 ILE 3 HA 0.03 0.13 0.60 -0.75 4.18 4.18 3matA1 ILE 3 HB 0.01 -0.03 0.06 -0.04 1.89 1.89 3matA1 ILE 3 HG12 -0.01 0.04 -0.32 -0.04 1.49 1.16 3matA1 ILE 3 HG13 -0.00 -0.09 -0.09 -0.04 1.21 0.99 3matA1 ILE 3 HG23 0.04 0.05 -0.11 -0.04 0.93 0.87 3matA1 ILE 3 HD13 -0.03 -0.01 -0.01 -0.04 0.88 0.79 3matA1 SER 4 H 0.05 0.18 0.19 -0.55 8.46 8.33 3matA1 SER 4 HA 0.04 0.13 0.77 -0.75 4.49 4.68 3matA1 SER 4 HB2 0.05 0.01 0.03 -0.04 3.95 4.00 3matA1 SER 4 HB3 0.05 0.01 0.13 -0.04 3.93 4.08 3matA1 ILE 5 H 0.04 0.14 0.14 -0.55 8.25 8.03 3matA1 ILE 5 HA 0.06 0.15 0.55 -0.75 4.18 4.19 3matA1 ILE 5 HB 0.03 -0.07 0.13 -0.04 1.89 1.95 3matA1 ILE 5 HG12 0.03 0.01 -0.00 -0.04 1.49 1.49 3matA1 ILE 5 HG13 0.03 0.00 -0.01 -0.04 1.21 1.18 3matA1 ILE 5 HG23 0.03 0.04 -0.02 -0.04 0.93 0.94 3matA1 ILE 5 HD13 0.04 0.03 -0.32 -0.04 0.88 0.58 3matA1 LYS 6 H 0.06 0.64 0.30 -0.55 8.42 8.86 3matA1 LYS 6 HA 0.08 0.05 0.69 -0.75 4.32 4.39 3matA1 LYS 6 HB2 0.05 0.13 0.18 -0.04 1.87 2.18 3matA1 LYS 6 HB3 0.05 -0.08 0.06 -0.04 1.79 1.77 3matA1 LYS 6 HG2 0.13 0.01 0.03 -0.04 1.46 1.59 3matA1 LYS 6 HG3 0.20 -0.09 0.05 -0.04 1.46 1.58 3matA1 LYS 6 HD2 0.10 -0.07 -0.29 -0.04 1.69 1.39 3matA1 LYS 6 HD3 0.10 0.08 0.19 -0.04 1.68 2.01 3matA1 LYS 6 HE2 0.17 0.06 0.20 -0.04 2.99 3.38 3matA1 LYS 6 HE3 0.15 -0.14 0.02 -0.04 2.99 2.98 3matA1 THR 7 H 0.05 0.04 0.23 -0.55 8.28 8.06 3matA1 THR 7 HA 0.02 0.28 0.75 -0.75 4.39 4.68 3matA1 THR 7 HB 0.01 0.04 0.18 -0.04 4.32 4.52 3matA1 THR 7 HG23 0.03 0.05 0.06 -0.04 1.22 1.31 3matA1 PRO 8 HA -0.02 0.11 0.38 -0.51 4.44 4.40 3matA1 PRO 8 HB2 -0.02 0.03 0.07 -0.04 2.28 2.32 3matA1 PRO 8 HB3 -0.02 0.08 0.11 -0.04 2.02 2.15 3matA1 PRO 8 HG2 -0.00 0.07 0.11 -0.04 2.03 2.17 3matA1 PRO 8 HG3 -0.00 0.10 0.11 -0.04 2.03 2.20 3matA1 PRO 8 HD2 0.00 0.08 0.24 -0.04 3.68 3.97 3matA1 PRO 8 HD3 0.00 0.25 0.27 -0.04 3.65 4.14 3matA1 GLU 9 H -0.02 0.14 -0.13 -0.55 8.60 8.05 3matA1 GLU 9 HA -0.06 0.11 0.46 -0.75 4.29 4.05 3matA1 GLU 9 HB2 -0.01 0.01 0.00 -0.04 2.09 2.05 3matA1 GLU 9 HB3 -0.03 0.08 0.06 -0.04 1.99 2.05 3matA1 GLU 9 HG2 -0.00 0.08 0.04 -0.04 2.34 2.41 3matA1 GLU 9 HG3 -0.02 0.00 0.04 -0.04 2.34 2.33 3matA1 ASP 10 H -0.04 0.06 -0.23 -0.55 8.40 7.64 3matA1 ASP 10 HA -0.39 0.08 0.43 -0.75 4.63 4.00 3matA1 ASP 10 HB2 0.02 0.14 0.21 -0.04 2.71 3.03 3matA1 ASP 10 HB3 0.10 0.05 0.05 -0.04 2.70 2.85 3matA1 ILE 11 H -0.08 0.53 -0.18 -0.55 8.25 7.97 3matA1 ILE 11 HA -0.10 0.04 0.41 -0.75 4.18 3.77 3matA1 ILE 11 HB -0.05 0.10 0.13 -0.04 1.89 2.02 3matA1 ILE 11 HG12 -0.03 0.01 -0.03 -0.04 1.49 1.40 3matA1 ILE 11 HG13 -0.03 -0.05 -0.07 -0.04 1.21 1.02 3matA1 ILE 11 HG23 -0.05 -0.01 -0.13 -0.04 0.93 0.70 3matA1 ILE 11 HD13 -0.01 -0.01 -0.20 -0.04 0.88 0.61 3matA1 GLU 12 H -0.11 0.57 -0.08 -0.55 8.60 8.44 3matA1 GLU 12 HA -0.08 0.02 0.37 -0.75 4.29 3.84 3matA1 GLU 12 HB2 -0.09 0.07 0.20 -0.04 2.09 2.23 3matA1 GLU 12 HB3 -0.08 -0.01 0.01 -0.04 1.99 1.87 3matA1 GLU 12 HG2 -0.05 0.02 0.04 -0.04 2.34 2.31 3matA1 GLU 12 HG3 -0.04 -0.03 0.02 -0.04 2.34 2.24 3matA1 LYS 13 H -0.31 0.36 -0.41 -0.55 8.42 7.51 3matA1 LYS 13 HA -0.18 0.04 0.55 -0.75 4.32 3.98 3matA1 LYS 13 HB2 -1.10 0.07 0.19 -0.04 1.87 0.99 3matA1 LYS 13 HB3 -0.49 0.00 0.05 -0.04 1.79 1.31 3matA1 LYS 13 HG2 -0.09 -0.01 0.04 -0.04 1.46 1.36 3matA1 LYS 13 HG3 -0.17 -0.03 -0.00 -0.04 1.46 1.22 3matA1 MET 14 H -0.35 0.53 -0.02 -0.55 8.47 8.08 3matA1 MET 14 HA -0.02 0.02 0.40 -0.75 4.52 4.16 3matA1 MET 14 HB2 -0.09 0.07 0.17 -0.04 2.15 2.26 3matA1 MET 14 HB3 -0.00 -0.04 0.03 -0.04 2.03 1.97 3matA1 MET 14 HG2 -0.31 0.10 0.06 -0.04 2.63 2.44 3matA1 MET 14 HG3 0.02 -0.06 -0.04 -0.04 2.56 2.43 3matA1 MET 14 HE3 0.10 0.04 -0.03 -0.04 2.10 2.17 3matA1 ARG 15 H -0.10 0.67 -0.18 -0.55 8.46 8.30 3matA1 ARG 15 HA -0.04 0.01 0.42 -0.75 4.34 3.97 3matA1 ARG 15 HB2 -0.06 0.16 0.15 -0.04 1.90 2.11 3matA1 ARG 15 HB3 -0.04 -0.04 -0.01 -0.04 1.80 1.67 3matA1 ARG 15 HG2 -0.05 -0.04 0.00 -0.04 1.67 1.55 3matA1 ARG 15 HG3 -0.06 0.12 -0.04 -0.04 1.67 1.64 3matA1 ARG 15 HD2 -0.05 -0.01 -0.03 -0.04 3.22 3.09 3matA1 ARG 15 HD3 -0.04 -0.00 -0.02 -0.04 3.22 3.11 3matA1 VAL 16 H -0.06 0.40 -0.34 -0.55 8.24 7.68 3matA1 VAL 16 HA -0.01 0.03 0.50 -0.75 4.13 3.89 3matA1 VAL 16 HB -0.03 0.18 0.17 -0.04 2.12 2.39 3matA1 VAL 16 HG13 -0.00 -0.02 -0.12 -0.04 0.97 0.78 3matA1 VAL 16 HG23 -0.03 0.04 0.05 -0.04 0.95 0.97 3matA1 ALA 17 H -0.01 0.54 -0.02 -0.55 8.40 8.35 3matA1 ALA 17 HA 0.01 0.01 0.37 -0.75 4.34 3.98 3matA1 ALA 17 HB3 0.04 0.04 -0.15 -0.04 1.41 1.30 3matA1 GLY 18 H 0.00 0.72 -0.26 -0.55 8.43 8.35 3matA1 GLY 18 HA2 0.03 -0.12 0.35 -0.51 4.01 3.75 3matA1 GLY 18 HA3 0.01 0.15 0.18 -0.51 4.01 3.83 3matA1 ARG 19 H 0.00 0.51 -0.11 -0.55 8.46 8.31 3matA1 ARG 19 HA 0.02 0.04 0.50 -0.75 4.34 4.15 3matA1 ARG 19 HB2 -0.00 0.15 0.22 -0.04 1.90 2.22 3matA1 ARG 19 HB3 0.01 0.08 0.17 -0.04 1.80 2.03 3matA1 ARG 19 HG2 0.01 -0.03 0.02 -0.04 1.67 1.63 3matA1 ARG 19 HG3 0.02 -0.04 -0.08 -0.04 1.67 1.54 3matA1 ARG 19 HD2 0.01 0.05 0.11 -0.04 3.22 3.35 3matA1 ARG 19 HD3 0.00 -0.01 0.03 -0.04 3.22 3.20 3matA1 LEU 20 H 0.02 0.52 -0.28 -0.55 8.37 8.08 3matA1 LEU 20 HA 0.06 0.02 0.34 -0.75 4.35 4.01 3matA1 LEU 20 HB2 0.02 0.09 0.09 -0.04 1.64 1.80 3matA1 LEU 20 HB3 0.04 -0.08 -0.04 -0.04 1.64 1.51 3matA1 LEU 20 HG 0.02 0.45 0.08 -0.04 1.64 2.14 3matA1 LEU 20 HD13 0.01 -0.02 -0.08 -0.04 0.93 0.79 3matA1 LEU 20 HD23 0.03 -0.03 -0.03 -0.04 0.89 0.82 3matA1 ALA 21 H 0.03 0.52 -0.19 -0.55 8.40 8.21 3matA1 ALA 21 HA 0.04 -0.04 0.43 -0.75 4.34 4.02 3matA1 ALA 21 HB3 0.03 0.03 0.03 -0.04 1.41 1.46 3matA1 ALA 22 H 0.05 0.61 -0.20 -0.55 8.40 8.31 3matA1 ALA 22 HA 0.07 -0.01 0.37 -0.75 4.34 4.01 3matA1 ALA 22 HB3 0.06 0.01 -0.02 -0.04 1.41 1.43 3matA1 GLU 23 H 0.06 0.58 -0.28 -0.55 8.60 8.41 3matA1 GLU 23 HA 0.04 -0.04 0.44 -0.75 4.29 3.97 3matA1 GLU 23 HB2 0.09 0.27 0.22 -0.04 2.09 2.63 3matA1 GLU 23 HB3 0.15 -0.03 -0.09 -0.04 1.99 1.98 3matA1 GLU 23 HG2 0.06 -0.10 0.06 -0.04 2.34 2.32 3matA1 GLU 23 HG3 0.06 0.04 0.03 -0.04 2.34 2.43 3matA1 VAL 24 H 0.07 0.53 -0.21 -0.55 8.24 8.08 3matA1 VAL 24 HA -0.12 -0.01 0.39 -0.75 4.13 3.64 3matA1 VAL 24 HB 0.05 0.24 0.09 -0.04 2.12 2.45 3matA1 VAL 24 HG13 0.03 -0.03 -0.10 -0.04 0.97 0.83 3matA1 VAL 24 HG23 0.14 0.06 0.01 -0.04 0.95 1.12 3matA1 LEU 25 H 0.05 0.34 -0.44 -0.55 8.37 7.77 3matA1 LEU 25 HA 0.14 -0.01 0.36 -0.75 4.35 4.08 3matA1 LEU 25 HB2 0.07 0.16 0.13 -0.04 1.64 1.95 3matA1 LEU 25 HB3 0.10 -0.06 -0.01 -0.04 1.64 1.62 3matA1 LEU 25 HG 0.07 0.09 -0.04 -0.04 1.64 1.72 3matA1 LEU 25 HD13 0.03 -0.00 -0.15 -0.04 0.93 0.77 3matA1 LEU 25 HD23 0.17 -0.00 -0.06 -0.04 0.89 0.95 3matA1 GLU 26 H 0.04 0.53 -0.00 -0.55 8.60 8.62 3matA1 GLU 26 HA 0.06 -0.01 0.48 -0.75 4.29 4.07 3matA1 GLU 26 HB2 0.01 0.09 0.20 -0.04 2.09 2.35 3matA1 GLU 26 HB3 0.02 -0.04 0.06 -0.04 1.99 1.99 3matA1 GLU 26 HG2 0.04 -0.10 0.09 -0.04 2.34 2.32 3matA1 GLU 26 HG3 0.04 0.24 0.09 -0.04 2.34 2.67 3matA1 MET 27 H -0.07 0.82 -0.14 -0.55 8.47 8.54 3matA1 MET 27 HA -0.08 -0.01 0.37 -0.75 4.52 4.04 3matA1 MET 27 HB2 -0.40 -0.01 0.06 -0.04 2.15 1.75 3matA1 MET 27 HB3 -0.38 0.08 0.15 -0.04 2.03 1.84 3matA1 MET 27 HG2 -0.23 -0.04 -0.01 -0.04 2.63 2.31 3matA1 MET 27 HG3 -1.27 -0.05 -0.05 -0.04 2.56 1.15 3matA1 MET 27 HE3 -0.27 0.01 -0.08 -0.04 2.10 1.72 3matA1 ILE 28 H -0.01 0.52 -0.15 -0.55 8.25 8.07 3matA1 ILE 28 HA 0.20 0.02 0.46 -0.75 4.18 4.11 3matA1 ILE 28 HB -0.03 0.03 0.04 -0.04 1.89 1.89 3matA1 ILE 28 HG12 -0.11 -0.04 -0.07 -0.04 1.49 1.22 3matA1 ILE 28 HG13 -0.05 -0.05 -0.00 -0.04 1.21 1.06 3matA1 ILE 28 HG23 -0.06 0.03 -0.11 -0.04 0.93 0.75 3matA1 ILE 28 HD13 -0.11 -0.02 -0.01 -0.04 0.88 0.70 3matA1 GLU 29 H 0.09 0.38 -0.36 -0.55 8.60 8.17 3matA1 GLU 29 HA 0.05 -0.06 0.29 -0.75 4.29 3.81 3matA1 GLU 29 HB2 0.19 0.12 0.17 -0.04 2.09 2.53 3matA1 GLU 29 HB3 0.06 0.03 0.09 -0.04 1.99 2.13 3matA1 GLU 29 HG2 0.16 -0.01 -0.04 -0.04 2.34 2.41 3matA1 GLU 29 HG3 0.48 -0.04 0.06 -0.04 2.34 2.80 3matA1 PRO 30 HA -0.09 0.03 0.33 -0.51 4.44 4.20 3matA1 PRO 30 HB2 -0.51 -0.00 -0.12 -0.04 2.28 1.61 3matA1 PRO 30 HB3 -0.19 -0.03 0.07 -0.04 2.02 1.82 3matA1 PRO 30 HG2 -0.34 0.11 0.04 -0.04 2.03 1.80 3matA1 PRO 30 HG3 -0.15 -0.02 0.05 -0.04 2.03 1.86 3matA1 PRO 30 HD2 -0.02 0.19 -0.68 -0.04 3.68 3.12 3matA1 PRO 30 HD3 -0.03 0.11 0.06 -0.04 3.65 3.75 3matA1 TYR 31 H -0.02 0.39 -0.28 -0.55 8.29 7.83 3matA1 TYR 31 HA -0.05 0.07 0.55 -0.75 4.56 4.38 3matA1 TYR 31 HB2 -0.10 0.13 0.01 -0.04 3.06 3.06 3matA1 TYR 31 HB3 -0.07 -0.12 0.07 -0.04 2.98 2.83 3matA1 TYR 31 HD2 -0.06 0.04 0.03 -0.04 7.15 7.12 3matA1 TYR 31 HE2 -0.04 0.01 -0.04 -0.04 6.85 6.74 3matA1 VAL 32 H -0.05 0.61 -0.39 -0.55 8.24 7.86 3matA1 VAL 32 HA -0.09 -0.03 0.61 -0.75 4.13 3.87 3matA1 VAL 32 HB -0.25 0.21 0.16 -0.04 2.12 2.20 3matA1 VAL 32 HG13 -0.22 -0.05 -0.18 -0.04 0.97 0.48 3matA1 VAL 32 HG23 -0.57 0.01 -0.16 -0.04 0.95 0.20 3matA1 LYS 33 H -0.02 0.28 0.19 -0.55 8.42 8.32 3matA1 LYS 33 HA -0.01 0.06 0.58 -0.75 4.32 4.20 3matA1 LYS 33 HB2 -0.00 -0.07 0.13 -0.04 1.87 1.89 3matA1 LYS 33 HB3 -0.01 0.15 -0.36 -0.04 1.79 1.53 3matA1 LYS 33 HG2 0.00 -0.06 -0.31 -0.04 1.46 1.05 3matA1 LYS 33 HG3 0.00 -0.03 -0.08 -0.04 1.46 1.31 3matA1 LYS 33 HD2 0.01 0.04 -0.40 -0.04 1.69 1.30 3matA1 LYS 33 HD3 0.03 -0.06 -0.05 -0.04 1.68 1.56 3matA1 LYS 33 HE2 -0.00 -0.08 -0.03 -0.04 2.99 2.84 3matA1 LYS 33 HE3 -0.02 -0.00 -0.05 -0.04 2.99 2.88 3matA1 PRO 34 HA -0.00 0.06 0.08 -0.51 4.44 4.07 3matA1 PRO 34 HB2 0.00 0.06 0.03 -0.04 2.28 2.32 3matA1 PRO 34 HB3 0.00 -0.10 0.06 -0.04 2.02 1.93 3matA1 PRO 34 HG2 0.00 0.06 0.07 -0.04 2.03 2.12 3matA1 PRO 34 HG3 0.00 -0.05 -0.07 -0.04 2.03 1.87 3matA1 PRO 34 HD2 -0.00 0.16 0.17 -0.04 3.68 3.98 3matA1 PRO 34 HD3 0.00 0.09 0.17 -0.04 3.65 3.87 3matA1 GLY 35 H -0.00 1.06 0.35 -0.55 8.43 9.29 3matA1 GLY 35 HA2 -0.00 -0.04 0.42 -0.51 4.01 3.88 3matA1 GLY 35 HA3 -0.00 0.13 0.59 -0.51 4.01 4.22 3matA1 VAL 36 H -0.01 0.49 -0.42 -0.55 8.24 7.75 3matA1 VAL 36 HA -0.01 0.03 0.57 -0.75 4.13 3.97 3matA1 VAL 36 HB -0.02 -0.02 0.14 -0.04 2.12 2.18 3matA1 VAL 36 HG13 -0.02 0.06 0.05 -0.04 0.97 1.01 3matA1 VAL 36 HG23 0.02 0.10 0.05 -0.04 0.95 1.07 3matA1 SER 37 H -0.02 0.07 0.23 -0.55 8.46 8.19 3matA1 SER 37 HA -0.02 0.34 0.83 -0.75 4.49 4.89 3matA1 SER 37 HB2 -0.02 0.04 0.06 -0.04 3.95 4.00 3matA1 SER 37 HB3 -0.02 0.16 0.07 -0.04 3.93 4.11 3matA1 THR 38 H -0.02 0.65 0.35 -0.55 8.28 8.72 3matA1 THR 38 HA -0.04 0.14 0.50 -0.75 4.39 4.24 3matA1 THR 38 HB -0.01 0.01 0.07 -0.04 4.32 4.34 3matA1 THR 38 HG23 -0.02 0.06 -0.07 -0.04 1.22 1.15 3matA1 GLY 39 H -0.02 0.39 -0.31 -0.55 8.43 7.94 3matA1 GLY 39 HA2 -0.03 0.09 0.14 -0.51 4.01 3.70 3matA1 GLY 39 HA3 -0.03 0.01 -0.06 -0.51 4.01 3.43 3matA1 GLU 40 H -0.04 0.13 -0.36 -0.55 8.60 7.79 3matA1 GLU 40 HA -0.06 0.09 0.53 -0.75 4.29 4.09 3matA1 GLU 40 HB2 -0.04 0.01 0.10 -0.04 2.09 2.11 3matA1 GLU 40 HB3 -0.04 0.05 0.14 -0.04 1.99 2.09 3matA1 GLU 40 HG2 -0.05 0.05 0.01 -0.04 2.34 2.30 3matA1 GLU 40 HG3 -0.11 0.01 -0.22 -0.04 2.34 1.99 3matA1 LEU 41 H -0.06 0.32 -0.27 -0.55 8.37 7.80 3matA1 LEU 41 HA -0.14 0.08 0.36 -0.75 4.35 3.90 3matA1 LEU 41 HB2 -0.07 0.08 0.10 -0.04 1.64 1.71 3matA1 LEU 41 HB3 -0.09 0.00 -0.07 -0.04 1.64 1.44 3matA1 LEU 41 HG -0.07 0.13 0.01 -0.04 1.64 1.67 3matA1 LEU 41 HD13 -0.11 -0.01 -0.11 -0.04 0.93 0.65 3matA1 LEU 41 HD23 -0.08 0.04 -0.14 -0.04 0.89 0.67 3matA1 ASP 42 H -0.05 0.47 -0.20 -0.55 8.40 8.08 3matA1 ASP 42 HA -0.02 0.02 0.39 -0.75 4.63 4.27 3matA1 ASP 42 HB2 -0.01 0.03 0.10 -0.04 2.71 2.79 3matA1 ASP 42 HB3 -0.03 0.13 0.13 -0.04 2.70 2.88 3matA1 ARG 43 H -0.05 0.37 -0.34 -0.55 8.46 7.88 3matA1 ARG 43 HA -0.03 0.01 0.46 -0.75 4.34 4.02 3matA1 ARG 43 HB2 -0.05 0.10 0.22 -0.04 1.90 2.13 3matA1 ARG 43 HB3 -0.06 0.04 0.02 -0.04 1.80 1.75 3matA1 ARG 43 HG2 -0.03 -0.02 0.06 -0.04 1.67 1.63 3matA1 ARG 43 HG3 -0.03 -0.02 0.03 -0.04 1.67 1.61 3matA1 ARG 43 HD2 -0.04 0.01 -0.01 -0.04 3.22 3.15 3matA1 ARG 43 HD3 -0.03 -0.01 -0.00 -0.04 3.22 3.14 3matA1 ILE 44 H -0.11 0.55 -0.09 -0.55 8.25 8.05 3matA1 ILE 44 HA -0.11 0.01 0.43 -0.75 4.18 3.76 3matA1 ILE 44 HB -0.25 0.08 0.18 -0.04 1.89 1.86 3matA1 ILE 44 HG12 -0.36 -0.02 0.01 -0.04 1.49 1.08 3matA1 ILE 44 HG13 -0.21 -0.02 0.04 -0.04 1.21 0.98 3matA1 ILE 44 HG23 -0.41 -0.01 -0.11 -0.04 0.93 0.37 3matA1 ILE 44 HD13 -0.62 -0.01 -0.07 -0.04 0.88 0.14 3matA1 CYS 45 H -0.06 0.70 -0.07 -0.55 8.50 8.52 3matA1 CYS 45 HA 0.02 0.02 0.32 -0.75 4.58 4.19 3matA1 CYS 45 HB2 -0.01 0.02 0.07 -0.04 2.97 3.02 3matA1 CYS 45 HB3 0.02 -0.05 -0.10 -0.04 2.97 2.80 3matA1 ASN 46 H -0.01 0.59 -0.21 -0.55 8.53 8.36 3matA1 ASN 46 HA 0.01 -0.02 0.50 -0.75 4.76 4.49 3matA1 ASN 46 HB2 -0.00 -0.03 0.16 -0.04 2.88 2.96 3matA1 ASN 46 HB3 -0.01 0.10 0.20 -0.04 2.79 3.04 3matA1 ASN 46 HD21 -0.01 -0.01 -0.08 -0.04 7.03 6.88 3matA1 ASN 46 HD22 -0.02 0.04 -0.12 -0.04 7.74 7.61 3matA1 ASP 47 H -0.01 0.60 -0.13 -0.55 8.40 8.31 3matA1 ASP 47 HA -0.03 -0.01 0.45 -0.75 4.63 4.29 3matA1 ASP 47 HB2 -0.00 0.10 0.12 -0.04 2.71 2.88 3matA1 ASP 47 HB3 -0.02 -0.06 0.05 -0.04 2.70 2.64 3matA1 TYR 48 H 0.11 0.52 -0.23 -0.55 8.29 8.13 3matA1 TYR 48 HA -0.05 0.01 0.45 -0.75 4.56 4.22 3matA1 TYR 48 HB2 -0.03 0.08 0.08 -0.04 3.06 3.14 3matA1 TYR 48 HB3 -0.02 0.08 0.14 -0.04 2.98 3.14 3matA1 TYR 48 HD2 -0.00 0.01 -0.12 -0.04 7.15 7.00 3matA1 TYR 48 HE2 0.01 0.01 -0.09 -0.04 6.85 6.74 3matA1 ILE 49 H 0.08 0.58 -0.07 -0.55 8.25 8.30 3matA1 ILE 49 HA -0.04 0.00 0.38 -0.75 4.18 3.77 3matA1 ILE 49 HB 0.01 0.13 0.16 -0.04 1.89 2.15 3matA1 ILE 49 HG12 0.07 -0.03 -0.05 -0.04 1.49 1.44 3matA1 ILE 49 HG13 0.14 0.05 0.06 -0.04 1.21 1.42 3matA1 ILE 49 HG23 -0.01 0.02 -0.41 -0.04 0.93 0.48 3matA1 ILE 49 HD13 0.03 -0.03 -0.11 -0.04 0.88 0.74 3matA1 VAL 50 H -0.05 0.64 -0.06 -0.55 8.24 8.21 3matA1 VAL 50 HA -0.07 0.23 0.64 -0.75 4.13 4.18 3matA1 VAL 50 HB -0.05 0.02 0.18 -0.04 2.12 2.23 3matA1 VAL 50 HG13 -0.03 -0.01 -0.10 -0.04 0.97 0.80 3matA1 VAL 50 HG23 -0.02 0.01 0.09 -0.04 0.95 0.99 3matA1 ASN 51 H -0.14 0.62 0.10 -0.55 8.53 8.56 3matA1 ASN 51 HA -0.21 0.08 0.58 -0.75 4.76 4.46 3matA1 ASN 51 HB2 -0.12 0.07 0.07 -0.04 2.88 2.86 3matA1 ASN 51 HB3 -0.10 -0.06 0.07 -0.04 2.79 2.67 3matA1 ASN 51 HD21 -0.03 -0.07 0.06 -0.04 7.03 6.95 3matA1 ASN 51 HD22 -0.04 -0.00 0.05 -0.04 7.74 7.71 3matA1 GLU 52 H -0.40 0.36 0.01 -0.55 8.60 8.03 3matA1 GLU 52 HA -0.34 0.19 1.00 -0.75 4.29 4.38 3matA1 GLU 52 HB2 -1.16 0.07 0.14 -0.04 2.09 1.09 3matA1 GLU 52 HB3 -0.40 -0.05 0.02 -0.04 1.99 1.53 3matA1 GLU 52 HG2 -0.26 -0.05 -0.04 -0.04 2.34 1.94 3matA1 GLU 52 HG3 -0.28 -0.05 0.02 -0.04 2.34 1.99 3matA1 GLN 53 H -0.47 0.64 0.20 -0.55 8.47 8.30 3matA1 GLN 53 HA -0.15 0.11 0.60 -0.75 4.36 4.16 3matA1 GLN 53 HB2 -0.11 0.12 0.12 -0.04 2.15 2.23 3matA1 GLN 53 HB3 -0.05 -0.06 0.04 -0.04 2.02 1.91 3matA1 GLN 53 HG2 -0.12 -0.02 -0.07 -0.04 2.40 2.15 3matA1 GLN 53 HG3 -0.49 0.10 -0.08 -0.04 2.39 1.88 3matA1 GLN 53 HE21 0.16 0.32 0.07 -0.04 6.97 7.48 3matA1 GLN 53 HE22 0.24 -0.03 -0.03 -0.04 7.69 7.84 3matA1 HIS 54 H -0.40 0.08 -0.55 -0.55 8.41 6.99 3matA1 HIS 54 HA -0.05 0.29 0.42 -0.75 4.63 4.53 3matA1 HIS 54 HB2 -0.04 0.10 0.12 -0.04 3.26 3.40 3matA1 HIS 54 HB3 -0.03 -0.12 0.19 -0.04 3.20 3.20 3matA1 HIS 54 HD2 -0.05 0.03 -0.21 -0.04 6.97 6.69 3matA1 HIS 54 HE1 -0.04 -0.09 0.04 -0.04 7.75 7.63 3matA1 ALA 55 H -0.05 0.62 0.08 -0.55 8.40 8.50 3matA1 ALA 55 HA -0.00 0.11 0.81 -0.75 4.34 4.51 3matA1 ALA 55 HB3 -0.02 0.02 -0.00 -0.04 1.41 1.36 3matA1 VAL 56 H -0.04 0.50 0.34 -0.55 8.24 8.49 3matA1 VAL 56 HA -0.02 0.21 1.06 -0.75 4.13 4.62 3matA1 VAL 56 HB -0.01 0.05 0.00 -0.04 2.12 2.12 3matA1 VAL 56 HG13 -0.04 0.02 -0.10 -0.04 0.97 0.81 3matA1 VAL 56 HG23 -0.04 0.01 -0.33 -0.04 0.95 0.55 3matA1 SER 57 H -0.01 0.17 0.18 -0.55 8.46 8.26 3matA1 SER 57 HA -0.03 0.21 0.85 -0.75 4.49 4.77 3matA1 SER 57 HB2 0.01 0.04 0.18 -0.04 3.95 4.14 3matA1 SER 57 HB3 0.02 -0.02 0.25 -0.04 3.93 4.14 3matA1 ALA 58 H -0.10 0.53 0.23 -0.55 8.40 8.51 3matA1 ALA 58 HA -0.01 0.12 0.40 -0.75 4.34 4.10 3matA1 ALA 58 HB3 -0.31 -0.01 -0.10 -0.04 1.41 0.95 3matA1 CYS 59 H 0.04 0.12 -0.13 -0.55 8.50 7.99 3matA1 CYS 59 HA 0.26 0.06 0.35 -0.75 4.58 4.49 3matA1 CYS 59 HB2 0.09 0.15 -0.12 -0.04 2.97 3.05 3matA1 CYS 59 HB3 -0.06 -0.03 -0.16 -0.04 2.97 2.68 3matA1 LEU 60 H 0.10 0.06 -0.28 -0.55 8.37 7.71 3matA1 LEU 60 HA 0.12 0.23 0.32 -0.75 4.35 4.27 3matA1 LEU 60 HB2 0.06 -0.10 -0.05 -0.04 1.64 1.50 3matA1 LEU 60 HB3 0.05 0.06 0.09 -0.04 1.64 1.81 3matA1 LEU 60 HG 0.03 0.01 -0.24 -0.04 1.64 1.41 3matA1 LEU 60 HD13 -0.01 -0.02 -0.29 -0.04 0.93 0.57 3matA1 LEU 60 HD23 0.01 -0.03 -0.06 -0.04 0.89 0.77 3matA1 GLY 61 H 0.10 0.91 0.27 -0.55 8.43 9.16 3matA1 GLY 61 HA2 0.08 0.00 0.19 -0.51 4.01 3.77 3matA1 GLY 61 HA3 0.10 0.08 0.55 -0.51 4.01 4.23 3matA1 TYR 62 H 0.32 0.53 -0.43 -0.55 8.29 8.15 3matA1 TYR 62 HA 0.14 0.01 0.37 -0.75 4.56 4.32 3matA1 TYR 62 HB2 0.25 0.24 0.13 -0.04 3.06 3.63 3matA1 TYR 62 HB3 0.15 -0.03 0.17 -0.04 2.98 3.22 3matA1 TYR 62 HD2 0.07 0.01 -0.04 -0.04 7.15 7.15 3matA1 TYR 62 HE2 -0.16 -0.02 -0.06 -0.04 6.85 6.57 3matA1 HIS 63 H -0.18 0.16 0.27 -0.55 8.41 8.13 3matA1 HIS 63 HA -0.02 -0.00 0.35 -0.75 4.63 4.19 3matA1 HIS 63 HB2 0.13 0.21 0.00 -0.04 3.26 3.56 3matA1 HIS 63 HB3 -0.00 -0.01 0.21 -0.04 3.20 3.35 3matA1 HIS 63 HD2 -1.84 -0.01 -0.21 -0.04 6.97 4.86 3matA1 HIS 63 HE1 -0.16 -0.01 -0.01 -0.04 7.75 7.53 3matA1 GLY 64 H 0.15 0.60 -0.43 -0.55 8.43 8.21 3matA1 GLY 64 HA2 0.13 -0.03 0.18 -0.51 4.01 3.79 3matA1 GLY 64 HA3 0.26 0.10 0.44 -0.51 4.01 4.30 3matA1 TYR 65 H 0.25 0.42 -0.70 -0.55 8.29 7.71 3matA1 TYR 65 HA -1.02 0.07 0.40 -0.75 4.56 3.26 3matA1 TYR 65 HB2 -0.66 0.12 0.09 -0.04 3.06 2.57 3matA1 TYR 65 HB3 -0.18 0.30 0.22 -0.04 2.98 3.28 3matA1 TYR 65 HD2 -1.55 0.16 -0.16 -0.04 7.15 5.57 3matA1 TYR 65 HE2 -0.30 0.02 -0.26 -0.04 6.85 6.27 3matA1 PRO 66 HA -0.20 0.12 0.46 -0.51 4.44 4.31 3matA1 PRO 66 HB2 -0.27 -0.04 -0.09 -0.04 2.28 1.84 3matA1 PRO 66 HB3 -0.20 0.03 0.12 -0.04 2.02 1.93 3matA1 PRO 66 HG2 -0.70 -0.04 0.04 -0.04 2.03 1.29 3matA1 PRO 66 HG3 -0.36 0.03 0.09 -0.04 2.03 1.74 3matA1 PRO 66 HD2 -2.27 0.03 0.19 -0.04 3.68 1.59 3matA1 PRO 66 HD3 -0.83 0.27 0.25 -0.04 3.65 3.30 3matA1 LYS 67 H -0.93 0.13 -0.16 -0.55 8.42 6.91 3matA1 LYS 67 HA -0.09 0.22 0.91 -0.75 4.32 4.61 3matA1 LYS 67 HB2 -0.08 0.11 0.08 -0.04 1.87 1.94 3matA1 LYS 67 HB3 -0.03 -0.18 0.20 -0.04 1.79 1.74 3matA1 LYS 67 HG2 -0.27 -0.07 -0.38 -0.04 1.46 0.70 3matA1 LYS 67 HG3 -0.12 0.05 -0.01 -0.04 1.46 1.34 3matA1 LYS 67 HD2 -0.06 -0.10 0.03 -0.04 1.69 1.52 3matA1 LYS 67 HD3 -0.10 0.26 0.00 -0.04 1.68 1.80 3matA1 LYS 67 HE2 -0.08 0.02 -0.02 -0.04 2.99 2.87 3matA1 LYS 67 HE3 -0.08 0.12 -0.01 -0.04 2.99 2.97 3matA1 SER 68 H 0.03 0.10 0.15 -0.55 8.46 8.19 3matA1 SER 68 HA 0.07 0.09 0.59 -0.75 4.49 4.49 3matA1 SER 68 HB2 0.02 0.03 0.14 -0.04 3.95 4.09 3matA1 SER 68 HB3 0.03 0.00 -0.02 -0.04 3.93 3.90 3matA1 VAL 69 H 0.09 0.14 0.09 -0.55 8.24 8.01 3matA1 VAL 69 HA 0.04 0.22 0.84 -0.75 4.13 4.47 3matA1 VAL 69 HB 0.03 0.15 0.02 -0.04 2.12 2.28 3matA1 VAL 69 HG13 0.03 -0.02 -0.15 -0.04 0.97 0.79 3matA1 VAL 69 HG23 0.02 -0.03 -0.17 -0.04 0.95 0.72 3matA1 CYS 70 H 0.01 0.56 0.25 -0.55 8.50 8.78 3matA1 CYS 70 HA 0.11 0.30 0.89 -0.75 4.58 5.13 3matA1 CYS 70 HB2 0.01 -0.05 0.07 -0.04 2.97 2.96 3matA1 CYS 70 HB3 0.05 -0.11 -0.06 -0.04 2.97 2.81 3matA1 ILE 71 H 0.07 0.60 0.06 -0.55 8.25 8.42 3matA1 ILE 71 HA 0.02 0.43 0.99 -0.75 4.18 4.86 3matA1 ILE 71 HB 0.01 -0.09 0.00 -0.04 1.89 1.77 3matA1 ILE 71 HG12 -0.00 0.11 -0.22 -0.04 1.49 1.33 3matA1 ILE 71 HG13 0.02 -0.04 -0.43 -0.04 1.21 0.72 3matA1 ILE 71 HG23 -0.02 0.01 -0.15 -0.04 0.93 0.72 3matA1 ILE 71 HD13 -0.03 -0.01 -0.09 -0.04 0.88 0.71 3matA1 SER 72 H 0.01 0.61 0.17 -0.55 8.46 8.70 3matA1 SER 72 HA 0.01 0.02 0.84 -0.75 4.49 4.61 3matA1 SER 72 HB2 -0.03 0.04 -0.01 -0.04 3.95 3.91 3matA1 SER 72 HB3 -0.03 0.27 -0.35 -0.04 3.93 3.78 3matA1 ILE 73 H 0.00 0.11 0.15 -0.55 8.25 7.97 3matA1 ILE 73 HA -0.00 0.34 1.08 -0.75 4.18 4.85 3matA1 ILE 73 HB 0.00 -0.05 0.09 -0.04 1.89 1.90 3matA1 ILE 73 HG12 -0.00 0.06 -0.15 -0.04 1.49 1.35 3matA1 ILE 73 HG13 0.00 -0.10 -0.45 -0.04 1.21 0.63 3matA1 ILE 73 HG23 -0.00 0.00 -0.06 -0.04 0.93 0.83 3matA1 ILE 73 HD13 -0.00 0.00 -0.15 -0.04 0.88 0.69 3matA1 ASN 74 H -0.01 0.57 0.40 -0.55 8.53 8.94 3matA1 ASN 74 HA -0.02 0.03 0.52 -0.75 4.76 4.54 3matA1 ASN 74 HB2 -0.00 -0.02 0.01 -0.04 2.88 2.83 3matA1 ASN 74 HB3 -0.01 0.05 0.15 -0.04 2.79 2.95 3matA1 ASN 74 HD21 0.00 0.02 0.02 -0.04 7.03 7.04 3matA1 ASN 74 HD22 -0.00 0.02 -0.00 -0.04 7.74 7.71 3matA1 GLU 75 H -0.01 0.09 0.24 -0.55 8.60 8.38 3matA1 GLU 75 HA -0.02 0.19 0.60 -0.75 4.29 4.31 3matA1 GLU 75 HB2 -0.00 -0.03 0.05 -0.04 2.09 2.06 3matA1 GLU 75 HB3 -0.00 0.04 -0.03 -0.04 1.99 1.96 3matA1 GLU 75 HG2 0.00 -0.02 -0.15 -0.04 2.34 2.13 3matA1 GLU 75 HG3 0.00 -0.01 0.02 -0.04 2.34 2.31 3matA1 VAL 76 H -0.01 0.60 -0.20 -0.55 8.24 8.09 3matA1 VAL 76 HA -0.01 0.06 0.70 -0.75 4.13 4.13 3matA1 VAL 76 HB -0.00 -0.08 0.06 -0.04 2.12 2.06 3matA1 VAL 76 HG13 0.00 0.01 -0.18 -0.04 0.97 0.76 3matA1 VAL 76 HG23 0.02 -0.02 0.04 -0.04 0.95 0.95 3matA1 VAL 77 H -0.04 0.45 0.30 -0.55 8.24 8.40 3matA1 VAL 77 HA -0.06 0.11 0.35 -0.75 4.13 3.77 3matA1 VAL 77 HB -0.08 -0.03 -0.14 -0.04 2.12 1.83 3matA1 VAL 77 HG13 -0.08 -0.01 -0.29 -0.04 0.97 0.54 3matA1 VAL 77 HG23 -0.02 0.01 -0.21 -0.04 0.95 0.69 3matA1 CYS 78 H -0.14 0.32 0.12 -0.55 8.50 8.26 3matA1 CYS 78 HA -0.15 0.08 0.27 -0.75 4.58 4.02 3matA1 CYS 78 HB2 -0.43 -0.04 0.02 -0.04 2.97 2.48 3matA1 CYS 78 HB3 -0.33 0.23 -0.23 -0.04 2.97 2.60 3matA1 HIS 79 H -0.00 0.17 -0.01 -0.55 8.41 8.03 3matA1 HIS 79 HA -0.01 0.04 0.20 -0.75 4.63 4.11 3matA1 HIS 79 HB2 0.19 0.29 -0.04 -0.04 3.26 3.66 3matA1 HIS 79 HB3 0.40 -0.06 0.01 -0.04 3.20 3.50 3matA1 HIS 79 HD2 -0.05 -0.04 -0.05 -0.04 6.97 6.79 3matA1 HIS 79 HE1 0.18 0.01 -0.10 -0.04 7.75 7.80 3matA1 GLY 80 H 0.07 -0.01 -0.55 -0.55 8.43 7.40 3matA1 GLY 80 HA2 0.11 -0.05 0.39 -0.51 4.01 3.94 3matA1 GLY 80 HA3 0.06 0.18 0.21 -0.51 4.01 3.95 3matA1 ILE 81 H 0.09 0.04 0.19 -0.55 8.25 8.02 3matA1 ILE 81 HA 0.07 0.23 0.77 -0.75 4.18 4.49 3matA1 ILE 81 HB 0.01 -0.10 0.15 -0.04 1.89 1.91 3matA1 ILE 81 HG12 -0.26 0.03 0.02 -0.04 1.49 1.24 3matA1 ILE 81 HG13 0.06 0.17 -0.10 -0.04 1.21 1.29 3matA1 ILE 81 HG23 -0.15 0.05 -0.12 -0.04 0.93 0.67 3matA1 ILE 81 HD13 0.19 -0.04 0.05 -0.04 0.88 1.04 3matA1 PRO 82 HA -0.00 -0.03 0.29 -0.51 4.44 4.18 3matA1 PRO 82 HB2 -0.02 -0.03 -0.01 -0.04 2.28 2.18 3matA1 PRO 82 HB3 -0.01 0.14 -0.10 -0.04 2.02 2.00 3matA1 PRO 82 HG2 0.02 -0.10 0.14 -0.04 2.03 2.06 3matA1 PRO 82 HG3 0.03 0.03 0.00 -0.04 2.03 2.06 3matA1 PRO 82 HD2 0.02 0.04 0.27 -0.04 3.68 3.98 3matA1 PRO 82 HD3 0.10 0.26 0.37 -0.04 3.65 4.35 3matA1 ASP 83 H -0.01 0.07 0.19 -0.55 8.40 8.10 3matA1 ASP 83 HA -0.03 0.19 0.64 -0.75 4.63 4.68 3matA1 ASP 83 HB2 -0.02 0.21 0.11 -0.04 2.71 2.97 3matA1 ASP 83 HB3 -0.01 0.11 -0.06 -0.04 2.70 2.70 3matA1 ASP 84 H -0.02 0.30 0.16 -0.55 8.40 8.29 3matA1 ASP 84 HA -0.02 -0.06 0.54 -0.75 4.63 4.34 3matA1 ASP 84 HB2 -0.01 0.09 0.04 -0.04 2.71 2.78 3matA1 ASP 84 HB3 -0.02 0.05 0.14 -0.04 2.70 2.83 3matA1 ALA 85 H -0.01 0.02 -0.36 -0.55 8.40 7.50 3matA1 ALA 85 HA -0.01 0.25 0.82 -0.75 4.34 4.64 3matA1 ALA 85 HB3 -0.00 0.01 0.04 -0.04 1.41 1.42 3matA1 LYS 86 H -0.01 0.16 -0.12 -0.55 8.42 7.90 3matA1 LYS 86 HA -0.00 0.18 0.79 -0.75 4.32 4.53 3matA1 LEU 87 H -0.00 0.22 0.12 -0.55 8.37 8.17 3matA1 LEU 87 HA -0.01 0.20 0.92 -0.75 4.35 4.70 3matA1 LEU 87 HB2 -0.00 -0.05 -0.08 -0.04 1.64 1.46 3matA1 LEU 87 HB3 -0.01 0.13 -0.16 -0.04 1.64 1.56 3matA1 LEU 87 HG -0.01 0.02 -0.10 -0.04 1.64 1.52 3matA1 LEU 87 HD13 -0.00 0.00 0.01 -0.04 0.93 0.90 3matA1 LEU 87 HD23 -0.01 0.04 -0.18 -0.04 0.89 0.70 3matA1 LEU 88 H -0.01 0.97 0.18 -0.55 8.37 8.96 3matA1 LEU 88 HA -0.01 0.04 0.50 -0.75 4.35 4.13 3matA1 LEU 88 HB2 -0.02 0.17 0.07 -0.04 1.64 1.83 3matA1 LEU 88 HB3 -0.01 -0.04 -0.20 -0.04 1.64 1.34 3matA1 LEU 88 HG -0.03 0.13 -0.14 -0.04 1.64 1.57 3matA1 LEU 88 HD13 -0.05 -0.01 -0.16 -0.04 0.93 0.67 3matA1 LEU 88 HD23 -0.02 -0.02 -0.23 -0.04 0.89 0.58 3matA1 LYS 89 H -0.00 0.20 0.19 -0.55 8.42 8.26 3matA1 LYS 89 HA -0.00 0.13 0.97 -0.75 4.32 4.67 3matA1 LYS 89 HB2 0.00 0.05 -0.04 -0.04 1.87 1.84 3matA1 LYS 89 HB3 0.00 -0.01 0.03 -0.04 1.79 1.76 3matA1 ASP 90 H 0.00 0.12 0.15 -0.55 8.40 8.12 3matA1 ASP 90 HA 0.01 0.02 0.24 -0.75 4.63 4.14 3matA1 ASP 90 HB2 0.00 -0.02 0.20 -0.04 2.71 2.85 3matA1 ASP 90 HB3 0.00 0.03 0.12 -0.04 2.70 2.81 3matA1 GLY 91 H 0.01 1.25 0.43 -0.55 8.43 9.57 3matA1 GLY 91 HA2 0.01 0.26 0.57 -0.51 4.01 4.35 3matA1 GLY 91 HA3 0.01 0.04 0.90 -0.51 4.01 4.45 3matA1 ASP 92 H 0.01 0.41 -0.11 -0.55 8.40 8.16 3matA1 ASP 92 HA 0.00 0.01 0.52 -0.75 4.63 4.42 3matA1 ASP 92 HB2 0.01 0.00 0.07 -0.04 2.71 2.74 3matA1 ASP 92 HB3 0.00 0.01 -0.04 -0.04 2.70 2.62 3matA1 ILE 93 H -0.00 0.09 0.32 -0.55 8.25 8.11 3matA1 ILE 93 HA 0.02 0.28 1.00 -0.75 4.18 4.72 3matA1 ILE 93 HB -0.02 0.06 0.09 -0.04 1.89 1.98 3matA1 ILE 93 HG12 -0.02 -0.13 0.25 -0.04 1.49 1.55 3matA1 ILE 93 HG13 -0.03 0.04 0.14 -0.04 1.21 1.32 3matA1 ILE 93 HG23 -0.00 0.01 -0.05 -0.04 0.93 0.85 3matA1 ILE 93 HD13 -0.05 0.00 -0.01 -0.04 0.88 0.78 3matA1 VAL 94 H 0.07 0.78 0.37 -0.55 8.24 8.91 3matA1 VAL 94 HA 0.01 0.31 1.12 -0.75 4.13 4.81 3matA1 VAL 94 HB 0.01 -0.05 -0.08 -0.04 2.12 1.95 3matA1 VAL 94 HG13 0.04 -0.02 -0.24 -0.04 0.97 0.71 3matA1 VAL 94 HG23 0.01 0.00 -0.27 -0.04 0.95 0.65 3matA1 ASN 95 H -0.00 0.74 0.36 -0.55 8.53 9.08 3matA1 ASN 95 HA -0.01 0.42 1.21 -0.75 4.76 5.62 3matA1 ASN 95 HB2 -0.12 -0.03 0.02 -0.04 2.88 2.71 3matA1 ASN 95 HB3 -0.05 -0.05 0.10 -0.04 2.79 2.75 3matA1 ASN 95 HD21 -0.16 -0.13 -0.35 -0.04 7.03 6.35 3matA1 ASN 95 HD22 -0.28 0.15 -0.21 -0.04 7.74 7.36 3matA1 ILE 96 H 0.11 0.63 0.34 -0.55 8.25 8.77 3matA1 ILE 96 HA 0.05 0.28 1.11 -0.75 4.18 4.87 3matA1 ILE 96 HB 0.29 -0.01 0.10 -0.04 1.89 2.24 3matA1 ILE 96 HG12 -0.02 -0.00 -0.11 -0.04 1.49 1.32 3matA1 ILE 96 HG13 0.07 -0.02 -0.42 -0.04 1.21 0.80 3matA1 ILE 96 HG23 0.03 -0.01 -0.19 -0.04 0.93 0.73 3matA1 ILE 96 HD13 -0.31 -0.00 -0.15 -0.04 0.88 0.38 3matA1 ASP 97 H 0.03 0.74 0.27 -0.55 8.40 8.89 3matA1 ASP 97 HA 0.03 0.22 1.07 -0.75 4.63 5.20 3matA1 ASP 97 HB2 0.02 -0.02 -0.11 -0.04 2.71 2.55 3matA1 ASP 97 HB3 0.03 -0.12 0.11 -0.04 2.70 2.68 3matA1 VAL 98 H 0.05 0.91 0.44 -0.55 8.24 9.08 3matA1 VAL 98 HA 0.03 0.09 1.01 -0.75 4.13 4.50 3matA1 VAL 98 HB 0.04 0.12 0.16 -0.04 2.12 2.40 3matA1 VAL 98 HG13 0.03 0.00 -0.13 -0.04 0.97 0.84 3matA1 VAL 98 HG23 0.05 -0.02 -0.25 -0.04 0.95 0.69 3matA1 THR 99 H -0.00 0.24 0.23 -0.55 8.28 8.20 3matA1 THR 99 HA -0.06 0.42 1.06 -0.75 4.39 5.06 3matA1 THR 99 HB -0.26 -0.14 0.06 -0.04 4.32 3.94 3matA1 THR 99 HG23 -0.72 0.02 -0.19 -0.04 1.22 0.28 3matA1 VAL 100 H -0.07 0.58 0.35 -0.55 8.24 8.54 3matA1 VAL 100 HA -0.07 0.20 1.14 -0.75 4.13 4.64 3matA1 VAL 100 HB -0.02 0.04 0.10 -0.04 2.12 2.20 3matA1 VAL 100 HG13 -0.03 -0.01 -0.19 -0.04 0.97 0.70 3matA1 VAL 100 HG23 0.01 -0.01 -0.18 -0.04 0.95 0.72 3matA1 ILE 101 H -0.10 0.77 0.42 -0.55 8.25 8.79 3matA1 ILE 101 HA -0.26 0.37 1.08 -0.75 4.18 4.62 3matA1 ILE 101 HB -0.16 -0.04 0.01 -0.04 1.89 1.67 3matA1 ILE 101 HG12 -1.04 0.07 -0.24 -0.04 1.49 0.25 3matA1 ILE 101 HG13 -0.34 -0.13 -0.37 -0.04 1.21 0.32 3matA1 ILE 101 HG23 -0.25 -0.01 -0.26 -0.04 0.93 0.37 3matA1 ILE 101 HD13 -0.13 0.01 -0.17 -0.04 0.88 0.55 3matA1 LYS 102 H -0.06 0.69 0.20 -0.55 8.42 8.70 3matA1 LYS 102 HA -0.01 0.12 0.79 -0.75 4.32 4.46 3matA1 LYS 102 HB2 -0.00 0.13 0.05 -0.04 1.87 2.01 3matA1 LYS 102 HB3 -0.00 -0.03 -0.09 -0.04 1.79 1.63 3matA1 LYS 102 HG2 0.01 0.02 -0.12 -0.04 1.46 1.33 3matA1 LYS 102 HG3 0.02 -0.04 -0.15 -0.04 1.46 1.25 3matA1 LYS 102 HD2 0.01 -0.02 -0.06 -0.04 1.69 1.58 3matA1 LYS 102 HD3 0.02 -0.05 -0.10 -0.04 1.68 1.50 3matA1 LYS 102 HE2 0.01 -0.01 0.20 -0.04 2.99 3.15 3matA1 LYS 102 HE3 0.01 0.03 0.02 -0.04 2.99 3.02 3matA1 ASP 103 H 0.01 0.22 0.13 -0.55 8.40 8.21 3matA1 ASP 103 HA 0.04 0.04 0.35 -0.75 4.63 4.30 3matA1 ASP 103 HB2 0.08 0.12 -0.09 -0.04 2.71 2.78 3matA1 ASP 103 HB3 0.11 -0.02 0.25 -0.04 2.70 2.99 3matA1 GLY 104 H -0.03 0.03 -0.37 -0.55 8.43 7.51 3matA1 GLY 104 HA2 -0.10 -0.00 0.29 -0.51 4.01 3.69 3matA1 GLY 104 HA3 -0.07 0.16 0.71 -0.51 4.01 4.30 3matA1 PHE 105 H 0.17 0.38 -0.33 -0.55 8.34 8.01 3matA1 PHE 105 HA 0.07 0.27 0.73 -0.75 4.62 4.94 3matA1 PHE 105 HB2 -0.02 0.11 -0.06 -0.04 3.15 3.15 3matA1 PHE 105 HB3 0.01 0.03 -0.15 -0.04 3.06 2.90 3matA1 PHE 105 HD2 0.02 0.08 -0.11 -0.04 7.28 7.23 3matA1 PHE 105 HE2 0.02 -0.02 -0.00 -0.04 7.38 7.34 3matA1 PHE 105 HZ 0.02 -0.08 0.02 -0.04 7.32 7.24 3matA1 HIS 106 H 0.30 0.40 0.23 -0.55 8.41 8.80 3matA1 HIS 106 HA -0.06 0.33 0.99 -0.75 4.63 5.14 3matA1 HIS 106 HB2 -0.06 -0.02 -0.01 -0.04 3.26 3.12 3matA1 HIS 106 HB3 -0.26 -0.06 -0.11 -0.04 3.20 2.74 3matA1 HIS 106 HD2 -0.67 -0.06 -0.18 -0.04 6.97 6.02 3matA1 HIS 106 HE1 -0.06 0.46 -0.11 -0.04 7.75 8.00 3matA1 GLY 107 H -0.02 0.51 0.24 -0.55 8.43 8.61 3matA1 GLY 107 HA2 0.04 0.08 0.65 -0.51 4.01 4.27 3matA1 GLY 107 HA3 0.02 0.10 0.03 -0.51 4.01 3.65 3matA1 ASP 108 H 0.04 0.18 0.07 -0.55 8.40 8.14 3matA1 ASP 108 HA 0.04 0.32 1.00 -0.75 4.63 5.23 3matA1 ASP 108 HB2 0.10 -0.02 -0.05 -0.04 2.71 2.70 3matA1 ASP 108 HB3 0.09 -0.03 0.07 -0.04 2.70 2.79 3matA1 THR 109 H 0.06 0.70 0.37 -0.55 8.28 8.86 3matA1 THR 109 HA 0.04 0.10 0.53 -0.75 4.39 4.30 3matA1 THR 109 HB 0.11 -0.04 -0.23 -0.04 4.32 4.12 3matA1 THR 109 HG23 0.06 -0.01 -0.25 -0.04 1.22 0.98 3matA1 SER 110 H -0.05 0.52 0.40 -0.55 8.46 8.78 3matA1 SER 110 HA 0.00 0.25 0.88 -0.75 4.49 4.86 3matA1 SER 110 HB2 -0.03 0.09 -0.11 -0.04 3.95 3.85 3matA1 SER 110 HB3 0.01 -0.09 -0.20 -0.04 3.93 3.61 3matA1 LYS 111 H -0.08 0.42 0.38 -0.55 8.42 8.59 3matA1 LYS 111 HA -0.50 0.13 0.82 -0.75 4.32 4.02 3matA1 LYS 111 HB2 -0.23 -0.01 0.24 -0.04 1.87 1.83 3matA1 LYS 111 HB3 -0.11 0.04 -0.06 -0.04 1.79 1.61 3matA1 LYS 111 HG2 -0.21 -0.05 -0.01 -0.04 1.46 1.14 3matA1 LYS 111 HG3 -0.95 0.05 -0.30 -0.04 1.46 0.22 3matA1 LYS 111 HD2 -0.17 -0.05 -0.04 -0.04 1.69 1.39 3matA1 LYS 111 HD3 -0.31 0.01 -0.08 -0.04 1.68 1.26 3matA1 LYS 111 HE2 -1.35 0.06 -0.06 -0.04 2.99 1.60 3matA1 LYS 111 HE3 -0.35 0.03 0.05 -0.04 2.99 2.68 3matA1 MET 112 H -0.95 0.14 0.25 -0.55 8.47 7.36 3matA1 MET 112 HA -0.20 0.29 0.99 -0.75 4.52 4.84 3matA1 MET 112 HB2 -0.31 -0.03 0.08 -0.04 2.15 1.85 3matA1 MET 112 HB3 -0.16 -0.02 -0.02 -0.04 2.03 1.79 3matA1 MET 112 HG2 -1.19 0.14 0.04 -0.04 2.63 1.58 3matA1 MET 112 HG3 -0.28 -0.05 -0.00 -0.04 2.56 2.19 3matA1 MET 112 HE3 -0.08 0.03 -0.12 -0.04 2.10 1.89 3matA1 PHE 113 H 0.12 0.62 0.43 -0.55 8.34 8.96 3matA1 PHE 113 HA -0.02 0.23 1.03 -0.75 4.62 5.11 3matA1 PHE 113 HB2 -0.03 -0.08 0.01 -0.04 3.15 3.01 3matA1 PHE 113 HB3 -0.01 0.07 -0.06 -0.04 3.06 3.02 3matA1 PHE 113 HD2 -0.03 0.09 -0.07 -0.04 7.28 7.23 3matA1 PHE 113 HE2 -0.02 -0.02 -0.03 -0.04 7.38 7.26 3matA1 PHE 113 HZ -0.01 0.06 -0.04 -0.04 7.32 7.29 3matA1 ILE 114 H 0.10 0.22 0.13 -0.55 8.25 8.15 3matA1 ILE 114 HA 0.05 0.22 1.19 -0.75 4.18 4.89 3matA1 ILE 114 HB 0.04 0.00 0.07 -0.04 1.89 1.96 3matA1 ILE 114 HG12 0.02 -0.04 -0.12 -0.04 1.49 1.31 3matA1 ILE 114 HG13 0.02 -0.04 -0.35 -0.04 1.21 0.80 3matA1 ILE 114 HG23 0.03 0.01 -0.36 -0.04 0.93 0.57 3matA1 ILE 114 HD13 0.02 0.01 -0.08 -0.04 0.88 0.79 3matA1 VAL 115 H 0.03 0.97 0.19 -0.55 8.24 8.89 3matA1 VAL 115 HA 0.03 0.17 0.66 -0.75 4.13 4.24 3matA1 VAL 115 HB 0.01 -0.06 0.14 -0.04 2.12 2.18 3matA1 VAL 115 HG13 0.00 -0.04 -0.39 -0.04 0.97 0.51 3matA1 VAL 115 HG23 0.01 0.02 -0.23 -0.04 0.95 0.71 3matA1 GLY 116 H 0.02 0.23 0.18 -0.55 8.43 8.32 3matA1 GLY 116 HA2 0.01 0.06 0.36 -0.51 4.01 3.93 3matA1 GLY 116 HA3 0.01 -0.13 0.49 -0.51 4.01 3.88 3matA1 LYS 117 H 0.01 0.00 0.24 -0.55 8.42 8.12 3matA1 LYS 117 HA 0.01 0.14 0.59 -0.75 4.32 4.31 3matA1 PRO 118 HA 0.01 0.19 0.82 -0.51 4.44 4.95 3matA1 PRO 118 HB2 0.02 0.04 -0.08 -0.04 2.28 2.21 3matA1 PRO 118 HB3 0.02 0.01 0.01 -0.04 2.02 2.02 3matA1 PRO 118 HG2 0.02 -0.01 0.04 -0.04 2.03 2.04 3matA1 PRO 118 HG3 0.02 0.08 -0.00 -0.04 2.03 2.09 3matA1 PRO 118 HD2 0.01 0.04 0.25 -0.04 3.68 3.94 3matA1 PRO 118 HD3 0.02 0.61 0.23 -0.04 3.65 4.47 3matA1 THR 119 H 0.01 0.15 0.21 -0.55 8.28 8.11 3matA1 THR 119 HA 0.01 0.20 0.75 -0.75 4.39 4.60 3matA1 THR 119 HB 0.01 0.16 0.14 -0.04 4.32 4.59 3matA1 THR 119 HG23 0.01 -0.16 0.11 -0.04 1.22 1.14 3matA1 ILE 120 H 0.02 0.20 0.17 -0.55 8.25 8.09 3matA1 ILE 120 HA 0.02 0.15 0.46 -0.75 4.18 4.06 3matA1 ILE 120 HB 0.02 -0.06 0.19 -0.04 1.89 2.01 3matA1 ILE 120 HG23 0.03 0.03 -0.07 -0.04 0.93 0.87 3matA1 MET 121 H 0.03 0.11 -0.01 -0.55 8.47 8.05 3matA1 MET 121 HA 0.07 0.14 0.41 -0.75 4.52 4.40 3matA1 MET 121 HB2 0.05 0.04 0.11 -0.04 2.15 2.31 3matA1 MET 121 HB3 0.03 -0.04 0.05 -0.04 2.03 2.02 3matA1 MET 121 HG2 0.05 0.01 -0.01 -0.04 2.63 2.64 3matA1 MET 121 HG3 0.03 -0.03 -0.14 -0.04 2.56 2.39 3matA1 MET 121 HE3 0.08 0.01 0.02 -0.04 2.10 2.17 3matA1 GLY 122 H 0.01 0.02 -0.39 -0.55 8.43 7.52 3matA1 GLY 122 HA2 -0.02 0.07 0.38 -0.51 4.01 3.93 3matA1 GLY 122 HA3 -0.00 0.06 0.29 -0.51 4.01 3.85 3matA1 GLU 123 H 0.02 0.52 -0.11 -0.55 8.60 8.47 3matA1 GLU 123 HA 0.02 0.04 0.42 -0.75 4.29 4.01 3matA1 GLU 123 HB2 0.02 -0.01 0.06 -0.04 2.09 2.12 3matA1 GLU 123 HB3 0.02 0.20 0.15 -0.04 1.99 2.31 3matA1 GLU 123 HG2 0.02 -0.00 -0.06 -0.04 2.34 2.26 3matA1 GLU 123 HG3 0.03 0.04 -0.83 -0.04 2.34 1.54 3matA1 ARG 124 H 0.04 0.54 -0.21 -0.55 8.46 8.28 3matA1 ARG 124 HA 0.06 0.03 0.48 -0.75 4.34 4.15 3matA1 ARG 124 HB2 0.07 -0.01 0.08 -0.04 1.90 2.00 3matA1 ARG 124 HB3 0.10 0.01 0.17 -0.04 1.80 2.03 3matA1 ARG 124 HG2 0.30 0.04 -0.31 -0.04 1.67 1.66 3matA1 ARG 124 HG3 0.13 -0.05 0.02 -0.04 1.67 1.74 3matA1 ARG 124 HD2 0.07 -0.04 -0.02 -0.04 3.22 3.18 3matA1 ARG 124 HD3 0.14 -0.01 -0.03 -0.04 3.22 3.28 3matA1 LEU 125 H -0.01 0.66 -0.14 -0.55 8.37 8.33 3matA1 LEU 125 HA -0.32 0.05 0.39 -0.75 4.35 3.72 3matA1 LEU 125 HB2 -0.31 0.00 0.06 -0.04 1.64 1.35 3matA1 LEU 125 HB3 -0.14 0.04 0.10 -0.04 1.64 1.60 3matA1 LEU 125 HG -0.23 -0.04 -0.33 -0.04 1.64 1.00 3matA1 LEU 125 HD13 -0.94 0.00 -0.18 -0.04 0.93 -0.23 3matA1 LEU 125 HD23 -0.19 -0.01 -0.28 -0.04 0.89 0.38 3matA1 CYS 126 H -0.01 0.53 -0.19 -0.55 8.50 8.28 3matA1 CYS 126 HA 0.08 0.00 0.34 -0.75 4.58 4.25 3matA1 CYS 126 HB2 0.04 0.10 0.08 -0.04 2.97 3.15 3matA1 CYS 126 HB3 0.15 -0.04 -0.01 -0.04 2.97 3.02 3matA1 ARG 127 H 0.03 0.45 -0.27 -0.55 8.46 8.12 3matA1 ARG 127 HA -0.06 0.02 0.48 -0.75 4.34 4.02 3matA1 ARG 127 HB2 0.01 -0.02 0.09 -0.04 1.90 1.93 3matA1 ARG 127 HB3 0.04 0.14 0.19 -0.04 1.80 2.12 3matA1 ARG 127 HG2 0.05 0.03 -0.32 -0.04 1.67 1.39 3matA1 ARG 127 HG3 0.00 -0.05 -0.02 -0.04 1.67 1.56 3matA1 ARG 127 HD2 0.03 -0.02 -0.04 -0.04 3.22 3.15 3matA1 ARG 127 HD3 0.02 -0.00 -0.02 -0.04 3.22 3.18 3matA1 ILE 128 H 0.08 0.61 -0.07 -0.55 8.25 8.32 3matA1 ILE 128 HA 0.19 0.02 0.41 -0.75 4.18 4.05 3matA1 ILE 128 HB 0.20 0.09 0.09 -0.04 1.89 2.24 3matA1 ILE 128 HG12 0.25 0.10 0.02 -0.04 1.49 1.82 3matA1 ILE 128 HG13 0.13 0.05 -0.01 -0.04 1.21 1.34 3matA1 ILE 128 HG23 0.11 -0.00 -0.19 -0.04 0.93 0.80 3matA1 ILE 128 HD13 0.12 -0.03 -0.05 -0.04 0.88 0.88 3matA1 THR 129 H 0.02 0.52 -0.28 -0.55 8.28 8.00 3matA1 THR 129 HA 0.07 0.02 0.34 -0.75 4.39 4.07 3matA1 THR 129 HB 0.19 0.07 0.01 -0.04 4.32 4.55 3matA1 THR 129 HG23 0.13 -0.04 -0.31 -0.04 1.22 0.97 3matA1 GLN 130 H -0.17 0.65 -0.14 -0.55 8.47 8.25 3matA1 GLN 130 HA -0.76 0.01 0.45 -0.75 4.36 3.30 3matA1 GLN 130 HB2 -1.43 0.03 0.12 -0.04 2.15 0.82 3matA1 GLN 130 HB3 -0.54 0.11 0.12 -0.04 2.02 1.66 3matA1 GLN 130 HG2 -1.37 -0.03 -0.18 -0.04 2.40 0.77 3matA1 GLN 130 HG3 -1.20 -0.06 0.08 -0.04 2.39 1.17 3matA1 GLN 130 HE21 -0.15 0.05 0.00 -0.04 6.97 6.82 3matA1 GLN 130 HE22 -0.45 -0.03 0.03 -0.04 7.69 7.20 3matA1 GLU 131 H -0.11 0.55 -0.23 -0.55 8.60 8.26 3matA1 GLU 131 HA -0.16 -0.01 0.43 -0.75 4.29 3.80 3matA1 GLU 131 HB2 0.16 0.10 0.14 -0.04 2.09 2.45 3matA1 GLU 131 HB3 -0.09 -0.04 -0.03 -0.04 1.99 1.79 3matA1 GLU 131 HG2 -0.00 -0.04 0.01 -0.04 2.34 2.27 3matA1 GLU 131 HG3 -0.07 -0.03 0.00 -0.04 2.34 2.20 3matA1 SER 132 H 0.12 0.65 -0.23 -0.55 8.46 8.45 3matA1 SER 132 HA -0.01 0.03 0.48 -0.75 4.49 4.24 3matA1 SER 132 HB2 0.29 -0.06 0.10 -0.04 3.95 4.25 3matA1 SER 132 HB3 0.45 0.10 0.07 -0.04 3.93 4.51 3matA1 LEU 133 H -0.06 0.39 -0.36 -0.55 8.37 7.79 3matA1 LEU 133 HA 0.07 0.04 0.52 -0.75 4.35 4.23 3matA1 LEU 133 HB2 0.03 0.05 0.04 -0.04 1.64 1.71 3matA1 LEU 133 HB3 -0.10 0.12 0.15 -0.04 1.64 1.77 3matA1 LEU 133 HG 0.23 -0.02 -0.34 -0.04 1.64 1.47 3matA1 LEU 133 HD13 0.12 0.00 -0.02 -0.04 0.93 1.00 3matA1 LEU 133 HD23 0.03 -0.01 -0.20 -0.04 0.89 0.67 3matA1 TYR 134 H 0.03 0.59 -0.02 -0.55 8.29 8.34 3matA1 TYR 134 HA -0.01 -0.01 0.34 -0.75 4.56 4.12 3matA1 TYR 134 HB2 -0.08 0.10 0.18 -0.04 3.06 3.22 3matA1 TYR 134 HB3 -0.06 -0.02 -0.06 -0.04 2.98 2.80 3matA1 TYR 134 HD2 -0.03 -0.03 -0.10 -0.04 7.15 6.95 3matA1 TYR 134 HE2 0.01 -0.01 -0.04 -0.04 6.85 6.77 3matA1 LEU 135 H 0.02 0.68 -0.25 -0.55 8.37 8.27 3matA1 LEU 135 HA -0.03 0.01 0.42 -0.75 4.35 4.00 3matA1 LEU 135 HB2 -0.25 -0.01 0.05 -0.04 1.64 1.40 3matA1 LEU 135 HB3 -0.13 0.13 0.10 -0.04 1.64 1.70 3matA1 LEU 135 HG -0.08 -0.05 -0.10 -0.04 1.64 1.37 3matA1 LEU 135 HD13 -0.31 -0.01 -0.07 -0.04 0.93 0.50 3matA1 LEU 135 HD23 0.02 0.02 -0.43 -0.04 0.89 0.45 3matA1 ALA 136 H 0.06 0.39 -0.37 -0.55 8.40 7.94 3matA1 ALA 136 HA 0.07 -0.01 0.39 -0.75 4.34 4.03 3matA1 ALA 136 HB3 0.12 0.04 0.07 -0.04 1.41 1.60 3matA1 LEU 137 H 0.09 0.59 -0.16 -0.55 8.37 8.35 3matA1 LEU 137 HA 0.05 -0.03 0.34 -0.75 4.35 3.96 3matA1 LEU 137 HB2 0.02 0.09 0.08 -0.04 1.64 1.78 3matA1 LEU 137 HB3 -0.01 -0.05 -0.05 -0.04 1.64 1.50 3matA1 LEU 137 HG 0.13 0.29 0.01 -0.04 1.64 2.03 3matA1 LEU 137 HD13 0.18 -0.03 -0.13 -0.04 0.93 0.91 3matA1 LEU 137 HD23 0.05 -0.03 -0.10 -0.04 0.89 0.77 3matA1 ARG 138 H 0.03 0.54 -0.32 -0.55 8.46 8.16 3matA1 ARG 138 HA 0.04 0.01 0.36 -0.75 4.34 4.00 3matA1 ARG 138 HB2 0.00 0.11 0.06 -0.04 1.90 2.03 3matA1 ARG 138 HB3 -0.01 -0.08 0.05 -0.04 1.80 1.72 3matA1 ARG 138 HG2 -0.07 -0.06 -0.01 -0.04 1.67 1.50 3matA1 ARG 138 HG3 -0.04 0.26 0.03 -0.04 1.67 1.87 3matA1 ARG 138 HD2 -0.04 -0.02 -0.04 -0.04 3.22 3.08 3matA1 ARG 138 HD3 -0.07 -0.04 -0.01 -0.04 3.22 3.05 3matA1 MET 139 H 0.07 0.34 -0.55 -0.55 8.47 7.78 3matA1 MET 139 HA 0.12 0.07 0.57 -0.75 4.52 4.52 3matA1 MET 139 HB2 0.06 0.20 0.08 -0.04 2.15 2.45 3matA1 MET 139 HB3 0.04 -0.14 -0.11 -0.04 2.03 1.77 3matA1 MET 139 HG2 0.05 -0.06 -0.04 -0.04 2.63 2.53 3matA1 MET 139 HG3 0.04 0.20 -0.03 -0.04 2.56 2.73 3matA1 MET 139 HE3 0.03 -0.00 -0.15 -0.04 2.10 1.93 3matA1 VAL 140 H 0.05 0.32 -0.19 -0.55 8.24 7.88 3matA1 VAL 140 HA 0.02 -0.10 0.34 -0.75 4.13 3.64 3matA1 VAL 140 HB 0.02 0.15 0.03 -0.04 2.12 2.28 3matA1 VAL 140 HG13 0.03 -0.02 -0.34 -0.04 0.97 0.59 3matA1 VAL 140 HG23 0.11 0.03 -0.05 -0.04 0.95 1.00 3matA1 LYS 141 H -0.06 0.19 0.19 -0.55 8.42 8.19 3matA1 LYS 141 HA -0.13 0.11 0.47 -0.75 4.32 4.03 3matA1 LYS 141 HB2 -0.25 -0.01 -0.05 -0.04 1.87 1.52 3matA1 LYS 141 HB3 -0.80 0.14 -0.27 -0.04 1.79 0.82 3matA1 LYS 141 HG2 -0.19 -0.01 -0.07 -0.04 1.46 1.15 3matA1 LYS 141 HG3 -0.13 0.14 -0.29 -0.04 1.46 1.14 3matA1 LYS 141 HD2 -0.25 -0.05 -0.10 -0.04 1.69 1.25 3matA1 LYS 141 HD3 -0.40 0.09 -0.13 -0.04 1.68 1.20 3matA1 LYS 141 HE2 -0.05 -0.05 -0.08 -0.04 2.99 2.77 3matA1 LYS 141 HE3 -0.05 0.04 -0.10 -0.04 2.99 2.84 3matA1 PRO 142 HA -0.00 0.03 0.30 -0.51 4.44 4.26 3matA1 PRO 142 HB2 -0.01 0.01 0.04 -0.04 2.28 2.27 3matA1 PRO 142 HB3 -0.00 -0.04 0.08 -0.04 2.02 2.02 3matA1 PRO 142 HG2 -0.01 0.20 0.07 -0.04 2.03 2.25 3matA1 PRO 142 HG3 -0.01 0.29 0.12 -0.04 2.03 2.39 3matA1 PRO 142 HD2 -0.06 0.06 0.05 -0.04 3.68 3.68 3matA1 PRO 142 HD3 -0.04 0.16 0.15 -0.04 3.65 3.87 3matA1 GLY 143 H -0.01 0.71 0.32 -0.55 8.43 8.91 3matA1 GLY 143 HA2 -0.01 -0.04 0.41 -0.51 4.01 3.86 3matA1 GLY 143 HA3 -0.01 0.13 0.67 -0.51 4.01 4.29 3matA1 ILE 144 H -0.02 0.36 -0.25 -0.55 8.25 7.79 3matA1 ILE 144 HA -0.01 0.08 0.58 -0.75 4.18 4.07 3matA1 ILE 144 HB -0.03 0.12 0.03 -0.04 1.89 1.97 3matA1 ILE 144 HG23 -0.00 0.03 -0.18 -0.04 0.93 0.73 3matA1 ASN 145 H -0.01 0.13 0.19 -0.55 8.53 8.30 3matA1 ASN 145 HA -0.03 0.37 1.03 -0.75 4.76 5.37 3matA1 ASN 145 HB2 -0.02 0.12 0.06 -0.04 2.88 3.00 3matA1 ASN 145 HB3 -0.02 -0.11 0.12 -0.04 2.79 2.74 3matA1 ASN 145 HD21 -0.03 -0.07 -0.12 -0.04 7.03 6.78 3matA1 ASN 145 HD22 -0.02 0.09 -0.11 -0.04 7.74 7.66 3matA1 LEU 146 H -0.06 0.69 0.30 -0.55 8.37 8.75 3matA1 LEU 146 HA -0.06 0.11 0.35 -0.75 4.35 3.99 3matA1 LEU 146 HB2 -0.11 -0.07 0.15 -0.04 1.64 1.57 3matA1 LEU 146 HB3 -0.12 -0.00 -0.07 -0.04 1.64 1.41 3matA1 LEU 146 HG -0.24 0.05 -0.02 -0.04 1.64 1.38 3matA1 LEU 146 HD13 -0.24 -0.00 -0.04 -0.04 0.93 0.60 3matA1 LEU 146 HD23 -0.28 0.01 -0.03 -0.04 0.89 0.54 3matA1 ARG 147 H -0.05 0.07 -0.39 -0.55 8.46 7.54 3matA1 ARG 147 HA -0.07 0.09 0.53 -0.75 4.34 4.14 3matA1 ARG 147 HB2 -0.05 0.15 0.06 -0.04 1.90 2.02 3matA1 ARG 147 HB3 -0.03 -0.01 0.03 -0.04 1.80 1.75 3matA1 ARG 147 HG2 -0.02 -0.06 -0.14 -0.04 1.67 1.41 3matA1 ARG 147 HG3 -0.05 -0.11 0.17 -0.04 1.67 1.64 3matA1 ARG 147 HD2 -0.03 0.25 0.09 -0.04 3.22 3.49 3matA1 ARG 147 HD3 -0.02 -0.00 -0.01 -0.04 3.22 3.15 3matA1 GLU 148 H -0.01 0.37 -0.22 -0.55 8.60 8.18 3matA1 GLU 148 HA 0.01 0.04 0.38 -0.75 4.29 3.97 3matA1 GLU 148 HB2 0.00 0.16 0.07 -0.04 2.09 2.29 3matA1 GLU 148 HB3 0.02 0.03 -0.03 -0.04 1.99 1.97 3matA1 GLU 148 HG2 0.01 0.01 0.04 -0.04 2.34 2.36 3matA1 GLU 148 HG3 -0.00 -0.09 0.08 -0.04 2.34 2.28 3matA1 ILE 149 H 0.00 0.24 -0.38 -0.55 8.25 7.56 3matA1 ILE 149 HA 0.05 0.10 0.51 -0.75 4.18 4.08 3matA1 ILE 149 HB 0.02 0.13 0.15 -0.04 1.89 2.15 3matA1 ILE 149 HG12 0.05 0.05 -0.08 -0.04 1.49 1.47 3matA1 ILE 149 HG13 0.03 -0.02 -0.08 -0.04 1.21 1.10 3matA1 ILE 149 HG23 0.10 0.01 -0.12 -0.04 0.93 0.87 3matA1 ILE 149 HD13 0.09 -0.00 -0.11 -0.04 0.88 0.81 3matA1 GLY 150 H -0.02 0.42 -0.07 -0.55 8.43 8.22 3matA1 GLY 150 HA2 0.05 0.04 0.27 -0.51 4.01 3.86 3matA1 GLY 150 HA3 -0.06 0.18 0.20 -0.51 4.01 3.81 3matA1 ALA 151 H 0.01 0.55 -0.37 -0.55 8.40 8.05 3matA1 ALA 151 HA 0.07 -0.10 0.21 -0.75 4.34 3.77 3matA1 ALA 151 HB3 0.03 0.01 0.04 -0.04 1.41 1.46 3matA1 ALA 152 H 0.06 0.51 -0.30 -0.55 8.40 8.12 3matA1 ALA 152 HA 0.08 -0.02 0.38 -0.75 4.34 4.02 3matA1 ALA 152 HB3 0.06 0.05 0.08 -0.04 1.41 1.56 3matA1 ILE 153 H 0.11 0.59 -0.20 -0.55 8.25 8.20 3matA1 ILE 153 HA 0.18 0.01 0.38 -0.75 4.18 4.01 3matA1 ILE 153 HB 0.17 0.15 0.10 -0.04 1.89 2.28 3matA1 ILE 153 HG12 0.13 0.10 0.05 -0.04 1.49 1.73 3matA1 ILE 153 HG13 0.12 0.07 0.06 -0.04 1.21 1.42 3matA1 ILE 153 HG23 0.17 -0.04 -0.14 -0.04 0.93 0.89 3matA1 ILE 153 HD13 0.21 -0.04 -0.05 -0.04 0.88 0.96 3matA1 GLN 154 H 0.15 0.50 -0.18 -0.55 8.47 8.39 3matA1 GLN 154 HA 0.14 0.02 0.48 -0.75 4.36 4.25 3matA1 GLN 154 HB2 0.21 0.12 0.31 -0.04 2.15 2.75 3matA1 GLN 154 HB3 0.14 0.06 0.20 -0.04 2.02 2.37 3matA1 GLN 154 HG2 0.09 0.01 -0.15 -0.04 2.40 2.31 3matA1 GLN 154 HG3 0.12 -0.02 0.09 -0.04 2.39 2.54 3matA1 GLN 154 HE21 0.08 -0.00 0.04 -0.04 6.97 7.05 3matA1 GLN 154 HE22 0.05 0.02 0.03 -0.04 7.69 7.75 3matA1 LYS 155 H 0.11 0.67 -0.07 -0.55 8.42 8.58 3matA1 LYS 155 HA 0.07 -0.04 0.37 -0.75 4.32 3.97 3matA1 LYS 155 HB2 0.07 -0.08 0.09 -0.04 1.87 1.91 3matA1 LYS 155 HB3 0.09 0.18 0.17 -0.04 1.79 2.20 3matA1 PHE 156 H 0.24 0.55 -0.31 -0.55 8.34 8.26 3matA1 PHE 156 HA 0.03 -0.01 0.34 -0.75 4.62 4.22 3matA1 PHE 156 HB2 0.04 0.00 0.08 -0.04 3.15 3.24 3matA1 PHE 156 HB3 0.06 0.11 0.18 -0.04 3.06 3.36 3matA1 PHE 156 HD2 0.04 -0.00 -0.05 -0.04 7.28 7.23 3matA1 PHE 156 HE2 0.03 0.04 -0.06 -0.04 7.38 7.34 3matA1 PHE 156 HZ 0.03 -0.03 -0.06 -0.04 7.32 7.21 3matA1 VAL 157 H 0.15 0.67 -0.05 -0.55 8.24 8.46 3matA1 VAL 157 HA -0.20 -0.01 0.29 -0.75 4.13 3.45 3matA1 VAL 157 HB 0.10 0.13 0.13 -0.04 2.12 2.44 3matA1 VAL 157 HG13 0.12 0.00 -0.44 -0.04 0.97 0.61 3matA1 VAL 157 HG23 0.18 -0.01 -0.06 -0.04 0.95 1.02 3matA1 GLU 158 H 0.01 0.66 -0.13 -0.55 8.60 8.60 3matA1 GLU 158 HA -0.03 0.26 0.60 -0.75 4.29 4.36 3matA1 GLU 158 HB2 0.01 0.09 0.12 -0.04 2.09 2.27 3matA1 GLU 158 HB3 -0.01 -0.08 0.06 -0.04 1.99 1.92 3matA1 GLU 158 HG2 0.02 0.13 0.13 -0.04 2.34 2.58 3matA1 GLU 158 HG3 0.04 0.01 0.09 -0.04 2.34 2.45 3matA1 ALA 159 H -0.07 0.56 -0.14 -0.55 8.40 8.20 3matA1 ALA 159 HA -0.07 -0.02 0.42 -0.75 4.34 3.92 3matA1 ALA 159 HB3 -0.05 0.01 0.13 -0.04 1.41 1.47 3matA1 GLU 160 H -0.26 0.32 -0.65 -0.55 8.60 7.46 3matA1 GLU 160 HA -0.26 0.10 0.78 -0.75 4.29 4.16 3matA1 GLU 160 HB2 -0.37 0.13 0.05 -0.04 2.09 1.85 3matA1 GLU 160 HB3 -0.35 -0.10 0.11 -0.04 1.99 1.61 3matA1 GLU 160 HG2 -0.49 0.03 -0.16 -0.04 2.34 1.68 3matA1 GLU 160 HG3 -0.88 -0.05 -0.06 -0.04 2.34 1.31 3matA1 GLY 161 H -0.23 0.51 -0.30 -0.55 8.43 7.86 3matA1 GLY 161 HA2 -0.18 0.00 0.33 -0.51 4.01 3.65 3matA1 GLY 161 HA3 -0.36 -0.01 0.47 -0.51 4.01 3.61 3matA1 PHE 162 H -0.17 0.41 0.01 -0.55 8.34 8.05 3matA1 PHE 162 HA -0.03 0.36 1.08 -0.75 4.62 5.28 3matA1 PHE 162 HB2 -0.05 -0.05 -0.12 -0.04 3.15 2.89 3matA1 PHE 162 HB3 -0.02 0.12 0.07 -0.04 3.06 3.19 3matA1 PHE 162 HD2 -0.05 0.12 0.04 -0.04 7.28 7.35 3matA1 PHE 162 HE2 -0.03 -0.07 -0.04 -0.04 7.38 7.20 3matA1 PHE 162 HZ -0.02 -0.11 -0.11 -0.04 7.32 7.03 3matA1 SER 163 H 0.17 0.62 0.22 -0.55 8.46 8.92 3matA1 SER 163 HA 0.07 0.17 0.93 -0.75 4.49 4.91 3matA1 SER 163 HB2 0.03 -0.06 -0.08 -0.04 3.95 3.80 3matA1 SER 163 HB3 0.04 0.02 -0.09 -0.04 3.93 3.86 3matA1 VAL 164 H 0.05 0.15 0.15 -0.55 8.24 8.03 3matA1 VAL 164 HA 0.07 0.29 0.99 -0.75 4.13 4.72 3matA1 VAL 164 HB 0.13 0.07 0.08 -0.04 2.12 2.36 3matA1 VAL 164 HG13 0.12 0.01 -0.06 -0.04 0.97 1.00 3matA1 VAL 164 HG23 0.16 0.06 -0.17 -0.04 0.95 0.96 3matA1 VAL 165 H 0.07 0.64 0.30 -0.55 8.24 8.71 3matA1 VAL 165 HA 0.03 0.07 0.55 -0.75 4.13 4.02 3matA1 VAL 165 HB 0.11 0.06 0.18 -0.04 2.12 2.43 3matA1 VAL 165 HG13 0.18 -0.05 -0.16 -0.04 0.97 0.90 3matA1 VAL 165 HG23 0.04 0.04 -0.11 -0.04 0.95 0.88 3matA1 ARG 166 H -0.03 0.10 0.19 -0.55 8.46 8.17 3matA1 ARG 166 HA -0.11 0.17 0.55 -0.75 4.34 4.19 3matA1 ARG 166 HB2 -0.13 -0.05 0.16 -0.04 1.90 1.84 3matA1 ARG 166 HB3 -0.13 0.02 -0.12 -0.04 1.80 1.54 3matA1 ARG 166 HG2 -0.32 -0.02 -0.01 -0.04 1.67 1.28 3matA1 ARG 166 HG3 -0.93 -0.01 -0.03 -0.04 1.67 0.66 3matA1 ARG 166 HD2 -0.76 0.03 -0.17 -0.04 3.22 2.28 3matA1 ARG 166 HD3 -0.25 0.08 -0.00 -0.04 3.22 3.00 3matA1 GLU 167 H -0.02 0.03 0.02 -0.55 8.60 8.08 3matA1 GLU 167 HA -0.11 0.07 0.30 -0.75 4.29 3.80 3matA1 GLU 167 HB2 -0.25 -0.01 -0.04 -0.04 2.09 1.74 3matA1 GLU 167 HB3 -0.49 0.05 0.00 -0.04 1.99 1.50 3matA1 GLU 167 HG2 -0.11 0.04 0.00 -0.04 2.34 2.22 3matA1 GLU 167 HG3 -0.10 0.01 0.01 -0.04 2.34 2.22 3matA1 TYR 168 H 0.19 0.09 -0.52 -0.55 8.29 7.50 3matA1 TYR 168 HA 0.08 0.17 0.94 -0.75 4.56 5.00 3matA1 TYR 168 HB2 0.07 -0.04 -0.04 -0.04 3.06 3.01 3matA1 TYR 168 HB3 0.09 0.09 -0.10 -0.04 2.98 3.02 3matA1 TYR 168 HD2 0.04 -0.01 -0.13 -0.04 7.15 7.01 3matA1 TYR 168 HE2 0.07 -0.01 -0.14 -0.04 6.85 6.73 3matA1 CYS 169 H 0.20 0.18 0.12 -0.55 8.50 8.46 3matA1 CYS 169 HA 0.08 0.13 0.91 -0.75 4.58 4.95 3matA1 CYS 169 HB2 0.07 0.03 -0.05 -0.04 2.97 2.98 3matA1 CYS 169 HB3 -0.09 0.16 -0.21 -0.04 2.97 2.79 3matA1 GLY 170 H -0.14 0.37 0.24 -0.55 8.43 8.35 3matA1 GLY 170 HA2 0.31 0.07 0.40 -0.51 4.01 4.28 3matA1 GLY 170 HA3 0.21 0.14 0.25 -0.51 4.01 4.09 3matA1 HIS 171 H -0.20 0.11 0.27 -0.55 8.41 8.04 3matA1 HIS 171 HA 0.09 0.26 0.87 -0.75 4.63 5.10 3matA1 HIS 171 HB2 0.16 0.14 0.07 -0.04 3.26 3.59 3matA1 HIS 171 HB3 0.23 0.03 -0.25 -0.04 3.20 3.16 3matA1 HIS 171 HD2 0.24 0.12 -0.10 -0.04 6.97 7.18 3matA1 HIS 171 HE1 0.01 -0.04 -0.04 -0.04 7.75 7.63 3matA1 GLY 172 H 0.16 0.50 0.11 -0.55 8.43 8.66 3matA1 GLY 172 HA2 0.23 0.12 0.77 -0.51 4.01 4.61 3matA1 GLY 172 HA3 0.14 0.24 0.09 -0.51 4.01 3.97 3matA1 ILE 173 H 0.14 0.52 0.33 -0.55 8.25 8.68 3matA1 ILE 173 HA 0.10 0.18 0.48 -0.75 4.18 4.19 3matA1 ILE 173 HB 0.16 0.18 -0.18 -0.04 1.89 2.00 3matA1 ILE 173 HG12 0.09 0.01 -0.07 -0.04 1.49 1.48 3matA1 ILE 173 HG13 0.00 0.15 0.19 -0.04 1.21 1.51 3matA1 ILE 173 HG23 0.05 -0.04 -0.17 -0.04 0.93 0.73 3matA1 ILE 173 HD13 0.09 -0.06 -0.16 -0.04 0.88 0.71 3matA1 GLY 174 H 0.02 0.59 0.06 -0.55 8.43 8.56 3matA1 GLY 174 HA2 0.27 0.07 0.39 -0.51 4.01 4.22 3matA1 GLY 174 HA3 0.14 0.00 0.60 -0.51 4.01 4.24 3matA1 GLN 175 H -0.09 0.13 0.16 -0.55 8.47 8.11 3matA1 GLN 175 HA -0.37 0.42 0.66 -0.75 4.36 4.31 3matA1 GLN 175 HB2 -0.09 -0.05 0.05 -0.04 2.15 2.02 3matA1 GLN 175 HB3 -0.16 0.03 0.09 -0.04 2.02 1.95 3matA1 GLN 175 HG2 -0.68 -0.07 0.06 -0.04 2.40 1.67 3matA1 GLN 175 HG3 -0.14 -0.02 0.06 -0.04 2.39 2.25 3matA1 GLN 175 HE21 -0.04 0.00 0.01 -0.04 6.97 6.91 3matA1 GLN 175 HE22 -0.03 -0.03 0.02 -0.04 7.69 7.61 3matA1 GLY 176 H -0.02 -0.02 -0.15 -0.55 8.43 7.69 3matA1 GLY 176 HA2 -0.02 0.15 0.63 -0.51 4.01 4.27 3matA1 GLY 176 HA3 0.01 0.04 0.10 -0.51 4.01 3.64 3matA1 PHE 177 H -0.09 0.16 0.04 -0.55 8.34 7.90 3matA1 PHE 177 HA -0.74 0.06 0.41 -0.75 4.62 3.59 3matA1 PHE 177 HB2 -0.36 0.03 0.05 -0.04 3.15 2.83 3matA1 PHE 177 HB3 -0.06 -0.04 0.06 -0.04 3.06 2.99 3matA1 PHE 177 HD2 -0.78 0.06 -0.10 -0.04 7.28 6.42 3matA1 PHE 177 HE2 -0.27 0.02 -0.23 -0.04 7.38 6.85 3matA1 PHE 177 HZ -0.06 -0.03 -0.16 -0.04 7.32 7.03 3matA1 HIS 178 H 0.21 0.05 -0.12 -0.55 8.41 8.01 3matA1 HIS 178 HA 0.10 0.40 0.96 -0.75 4.63 5.34 3matA1 HIS 178 HB2 0.03 -0.08 0.08 -0.04 3.26 3.26 3matA1 HIS 178 HB3 -0.03 0.03 -0.05 -0.04 3.20 3.11 3matA1 HIS 178 HD2 -0.53 0.05 -0.10 -0.04 6.97 6.35 3matA1 HIS 178 HE1 -1.23 -0.03 -0.15 -0.04 7.75 6.30 3matA1 GLU 179 H 0.18 0.73 -0.17 -0.55 8.60 8.80 3matA1 GLU 179 HA 0.10 0.14 0.82 -0.75 4.29 4.60 3matA1 GLU 179 HB2 0.11 0.08 -0.21 -0.04 2.09 2.03 3matA1 GLU 179 HB3 0.07 -0.03 0.08 -0.04 1.99 2.08 3matA1 GLU 179 HG2 0.06 -0.06 -0.28 -0.04 2.34 2.01 3matA1 GLU 179 HG3 0.08 0.16 -0.50 -0.04 2.34 2.03 3matA1 GLU 180 H 0.06 0.15 0.12 -0.55 8.60 8.39 3matA1 GLU 180 HA 0.05 -0.00 0.44 -0.75 4.29 4.02 3matA1 GLU 180 HB2 0.03 0.13 -0.05 -0.04 2.09 2.16 3matA1 GLU 180 HB3 0.01 -0.04 -0.00 -0.04 1.99 1.91 3matA1 GLU 180 HG2 0.01 -0.06 0.02 -0.04 2.34 2.27 3matA1 GLU 180 HG3 0.04 -0.01 -0.02 -0.04 2.34 2.31 3matA1 PRO 181 HA -0.00 0.03 0.40 -0.51 4.44 4.35 3matA1 PRO 181 HB2 -0.10 0.15 -0.03 -0.04 2.28 2.26 3matA1 PRO 181 HB3 -0.07 -0.00 0.06 -0.04 2.02 1.96 3matA1 PRO 181 HG2 -0.29 0.04 -0.22 -0.04 2.03 1.52 3matA1 PRO 181 HG3 -0.24 0.00 -0.04 -0.04 2.03 1.71 3matA1 PRO 181 HD2 -0.04 0.09 0.21 -0.04 3.68 3.90 3matA1 PRO 181 HD3 -0.04 0.10 0.21 -0.04 3.65 3.88 3matA1 GLN 182 H -0.03 0.09 0.13 -0.55 8.47 8.12 3matA1 GLN 182 HA 0.05 0.28 0.71 -0.75 4.36 4.64 3matA1 GLN 182 HB2 -0.03 -0.07 0.13 -0.04 2.15 2.13 3matA1 GLN 182 HB3 -0.03 -0.01 -0.10 -0.04 2.02 1.84 3matA1 GLN 182 HG2 0.03 0.09 -0.02 -0.04 2.40 2.45 3matA1 GLN 182 HG3 0.03 0.01 -0.08 -0.04 2.39 2.31 3matA1 GLN 182 HE21 -0.01 -0.00 -0.04 -0.04 6.97 6.88 3matA1 GLN 182 HE22 0.00 -0.01 -0.05 -0.04 7.69 7.59 3matA1 VAL 183 H -0.01 0.67 -0.01 -0.55 8.24 8.34 3matA1 VAL 183 HA -0.15 0.10 0.85 -0.75 4.13 4.18 3matA1 VAL 183 HB -0.01 -0.12 0.04 -0.04 2.12 1.99 3matA1 VAL 183 HG13 -0.03 0.00 -0.10 -0.04 0.97 0.80 3matA1 VAL 183 HG23 -0.11 0.06 -0.31 -0.04 0.95 0.54 3matA1 LEU 184 H -0.20 0.16 -0.01 -0.55 8.37 7.77 3matA1 LEU 184 HA -0.23 0.13 0.51 -0.75 4.35 4.00 3matA1 LEU 184 HB2 -0.31 -0.03 0.12 -0.04 1.64 1.38 3matA1 LEU 184 HB3 -0.74 -0.02 -0.02 -0.04 1.64 0.82 3matA1 LEU 184 HG -0.25 0.09 -0.04 -0.04 1.64 1.40 3matA1 LEU 184 HD13 -0.11 0.01 -0.19 -0.04 0.93 0.60 3matA1 LEU 184 HD23 -0.33 -0.01 -0.09 -0.04 0.89 0.42 3matA1 HIS 185 H 0.03 0.26 0.14 -0.55 8.41 8.29 3matA1 HIS 185 HA 0.06 0.19 0.83 -0.75 4.63 4.96 3matA1 HIS 185 HB2 0.19 0.08 0.14 -0.04 3.26 3.64 3matA1 HIS 185 HB3 0.14 -0.01 0.17 -0.04 3.20 3.45 3matA1 HIS 185 HD2 0.10 0.05 -0.09 -0.04 6.97 6.98 3matA1 HIS 185 HE1 0.15 0.12 -0.25 -0.04 7.75 7.72 3matA1 TYR 186 H -0.37 0.14 -0.40 -0.55 8.29 7.11 3matA1 TYR 186 HA 0.07 0.27 0.49 -0.75 4.56 4.64 3matA1 TYR 186 HB2 0.05 -0.08 0.12 -0.04 3.06 3.11 3matA1 TYR 186 HB3 0.07 0.12 -0.09 -0.04 2.98 3.04 3matA1 TYR 186 HD2 0.05 0.10 -0.22 -0.04 7.15 7.03 3matA1 TYR 186 HE2 0.01 0.09 -0.05 -0.04 6.85 6.87 3matA1 ASP 187 H 0.22 0.15 0.05 -0.55 8.40 8.27 3matA1 ASP 187 HA -0.03 0.14 0.61 -0.75 4.63 4.59 3matA1 ASP 187 HB2 0.06 0.01 0.06 -0.04 2.71 2.80 3matA1 ASP 187 HB3 0.09 0.01 0.08 -0.04 2.70 2.84 3matA1 SER 188 H -0.06 0.29 0.19 -0.55 8.46 8.33 3matA1 SER 188 HA 0.05 0.18 0.81 -0.75 4.49 4.77 3matA1 SER 188 HB2 -0.08 0.14 -0.13 -0.04 3.95 3.84 3matA1 SER 188 HB3 -0.14 -0.00 0.07 -0.04 3.93 3.82 3matA1 ARG 189 H 0.02 0.21 0.12 -0.55 8.46 8.25 3matA1 ARG 189 HA -0.01 0.14 0.39 -0.75 4.34 4.11 3matA1 ARG 189 HB2 0.00 0.06 0.09 -0.04 1.90 2.01 3matA1 ARG 189 HB3 0.01 0.02 0.09 -0.04 1.80 1.88 3matA1 GLU 190 H -0.01 -0.02 -0.41 -0.55 8.60 7.60 3matA1 GLU 190 HA -0.01 0.15 0.54 -0.75 4.29 4.21 3matA1 GLU 190 HB2 -0.02 -0.03 -0.02 -0.04 2.09 1.98 3matA1 GLU 190 HB3 -0.02 0.03 0.02 -0.04 1.99 1.98 3matA1 GLU 190 HG2 -0.01 0.05 -0.02 -0.04 2.34 2.33 3matA1 GLU 190 HG3 0.00 -0.08 -0.04 -0.04 2.34 2.18 3matA1 THR 191 H -0.05 0.33 -0.24 -0.55 8.28 7.77 3matA1 THR 191 HA -0.06 0.06 0.55 -0.75 4.39 4.19 3matA1 THR 191 HB -0.08 0.05 0.19 -0.04 4.32 4.43 3matA1 THR 191 HG23 -0.09 -0.03 -0.17 -0.04 1.22 0.89 3matA1 ASN 192 H -0.05 0.17 0.10 -0.55 8.53 8.21 3matA1 ASN 192 HA -0.04 0.03 0.68 -0.75 4.76 4.69 3matA1 ASN 192 HB2 -0.02 0.13 -0.28 -0.04 2.88 2.66 3matA1 ASN 192 HB3 -0.02 0.01 0.17 -0.04 2.79 2.90 3matA1 ASN 192 HD21 -0.01 -0.02 -0.01 -0.04 7.03 6.95 3matA1 ASN 192 HD22 -0.01 0.02 0.01 -0.04 7.74 7.71 3matA1 VAL 193 H -0.05 0.06 0.08 -0.55 8.24 7.78 3matA1 VAL 193 HA -0.04 0.25 0.98 -0.75 4.13 4.57 3matA1 VAL 193 HB -0.11 -0.12 0.10 -0.04 2.12 1.96 3matA1 VAL 193 HG13 -0.08 0.04 -0.19 -0.04 0.97 0.70 3matA1 VAL 193 HG23 -0.07 -0.00 -0.11 -0.04 0.95 0.72 3matA1 VAL 194 H -0.03 0.21 0.13 -0.55 8.24 8.00 3matA1 VAL 194 HA -0.03 0.22 0.79 -0.75 4.13 4.36 3matA1 VAL 194 HB -0.01 -0.02 0.08 -0.04 2.12 2.13 3matA1 VAL 194 HG13 -0.01 0.07 -0.11 -0.04 0.97 0.89 3matA1 VAL 194 HG23 -0.02 -0.01 -0.06 -0.04 0.95 0.82 3matA1 LEU 195 H -0.01 0.68 0.25 -0.55 8.37 8.74 3matA1 LEU 195 HA 0.00 0.05 0.52 -0.75 4.35 4.18 3matA1 LEU 195 HB2 0.01 0.09 0.16 -0.04 1.64 1.87 3matA1 LEU 195 HB3 0.05 0.01 -0.18 -0.04 1.64 1.48 3matA1 LEU 195 HG 0.19 0.02 -0.08 -0.04 1.64 1.73 3matA1 LEU 195 HD13 -0.12 -0.00 -0.14 -0.04 0.93 0.63 3matA1 LEU 195 HD23 0.09 -0.01 -0.13 -0.04 0.89 0.80 3matA1 LYS 196 H 0.04 0.19 0.21 -0.55 8.42 8.30 3matA1 LYS 196 HA 0.01 0.14 0.78 -0.75 4.32 4.50 3matA1 LYS 196 HB2 0.03 -0.04 0.03 -0.04 1.87 1.84 3matA1 LYS 196 HB3 0.02 0.10 0.07 -0.04 1.79 1.93 3matA1 PRO 197 HA 0.02 0.12 0.20 -0.51 4.44 4.26 3matA1 PRO 197 HB2 0.01 0.00 -0.09 -0.04 2.28 2.16 3matA1 PRO 197 HB3 0.00 -0.10 -0.29 -0.04 2.02 1.60 3matA1 PRO 197 HG2 0.01 0.01 0.05 -0.04 2.03 2.05 3matA1 PRO 197 HG3 0.00 0.14 -0.02 -0.04 2.03 2.11 3matA1 PRO 197 HD2 0.01 0.08 0.21 -0.04 3.68 3.94 3matA1 PRO 197 HD3 0.01 0.14 0.19 -0.04 3.65 3.95 3matA1 GLY 198 H 0.02 0.68 0.33 -0.55 8.43 8.91 3matA1 GLY 198 HA2 0.02 -0.02 0.40 -0.51 4.01 3.90 3matA1 GLY 198 HA3 0.03 0.18 0.81 -0.51 4.01 4.53 3matA1 MET 199 H 0.07 0.42 -0.10 -0.55 8.47 8.32 3matA1 MET 199 HA 0.11 0.18 0.70 -0.75 4.52 4.76 3matA1 MET 199 HB2 0.21 -0.01 0.19 -0.04 2.15 2.50 3matA1 MET 199 HB3 0.28 0.02 0.03 -0.04 2.03 2.32 3matA1 MET 199 HG2 0.08 0.05 -0.05 -0.04 2.63 2.67 3matA1 MET 199 HG3 0.07 0.09 0.00 -0.04 2.56 2.68 3matA1 MET 199 HE3 0.01 0.03 0.04 -0.04 2.10 2.14 3matA1 THR 200 H 0.16 0.26 0.37 -0.55 8.28 8.52 3matA1 THR 200 HA -0.06 0.32 1.23 -0.75 4.39 5.12 3matA1 THR 200 HB 0.03 0.01 0.12 -0.04 4.32 4.44 3matA1 THR 200 HG23 0.02 -0.01 -0.03 -0.04 1.22 1.15 3matA1 PHE 201 H -0.45 0.46 0.37 -0.55 8.34 8.16 3matA1 PHE 201 HA -0.03 0.14 0.70 -0.75 4.62 4.67 3matA1 PHE 201 HB2 -0.03 0.04 -0.21 -0.04 3.15 2.91 3matA1 PHE 201 HB3 0.01 0.06 -0.09 -0.04 3.06 3.00 3matA1 PHE 201 HD2 0.01 0.07 -0.45 -0.04 7.28 6.86 3matA1 PHE 201 HE2 0.01 -0.02 -0.19 -0.04 7.38 7.14 3matA1 PHE 201 HZ 0.00 -0.02 -0.16 -0.04 7.32 7.10 3matA1 THR 202 H -0.03 0.62 0.37 -0.55 8.28 8.69 3matA1 THR 202 HA -0.03 0.33 1.28 -0.75 4.39 5.21 3matA1 THR 202 HB -0.03 0.06 0.03 -0.04 4.32 4.34 3matA1 THR 202 HG23 -0.22 0.03 -0.04 -0.04 1.22 0.94 3matA1 ILE 203 H 0.10 0.50 0.32 -0.55 8.25 8.62 3matA1 ILE 203 HA 0.33 0.07 0.79 -0.75 4.18 4.61 3matA1 ILE 203 HB 0.16 -0.01 0.13 -0.04 1.89 2.12 3matA1 ILE 203 HG12 0.32 0.03 -0.13 -0.04 1.49 1.66 3matA1 ILE 203 HG13 0.23 -0.04 -0.49 -0.04 1.21 0.88 3matA1 ILE 203 HG23 0.24 0.01 -0.05 -0.04 0.93 1.09 3matA1 ILE 203 HD13 0.20 -0.00 -0.17 -0.04 0.88 0.86 3matA1 GLU 204 H 0.60 0.11 -0.04 -0.55 8.60 8.72 3matA1 GLU 204 HA 0.03 0.46 0.94 -0.75 4.29 4.97 3matA1 GLU 204 HB2 0.09 0.00 -0.06 -0.04 2.09 2.08 3matA1 GLU 204 HB3 0.12 -0.02 -0.21 -0.04 1.99 1.84 3matA1 GLU 204 HG2 0.33 -0.13 -0.27 -0.04 2.34 2.23 3matA1 GLU 204 HG3 0.28 0.02 -0.17 -0.04 2.34 2.43 3matA1 PRO 205 HA -0.74 0.04 0.43 -0.51 4.44 3.66 3matA1 PRO 205 HB2 -0.06 0.03 -0.12 -0.04 2.28 2.09 3matA1 PRO 205 HB3 -0.15 0.03 0.04 -0.04 2.02 1.90 3matA1 PRO 205 HG2 -0.01 0.06 0.02 -0.04 2.03 2.06 3matA1 PRO 205 HG3 -0.02 0.05 -0.10 -0.04 2.03 1.92 3matA1 PRO 205 HD2 -0.03 0.33 0.10 -0.04 3.68 4.04 3matA1 PRO 205 HD3 -0.08 -0.01 -0.11 -0.04 3.65 3.40 3matA1 MET 206 H -0.01 0.17 0.24 -0.55 8.47 8.33 3matA1 MET 206 HA -0.03 0.30 0.97 -0.75 4.52 5.01 3matA1 MET 206 HB2 0.05 -0.12 0.13 -0.04 2.15 2.17 3matA1 MET 206 HB3 -0.02 0.02 -0.03 -0.04 2.03 1.96 3matA1 MET 206 HG2 -0.05 0.05 -0.15 -0.04 2.63 2.44 3matA1 MET 206 HG3 0.02 0.13 -0.18 -0.04 2.56 2.48 3matA1 MET 206 HE3 0.06 0.02 -0.17 -0.04 2.10 1.97 3matA1 VAL 207 H -0.04 0.83 0.34 -0.55 8.24 8.82 3matA1 VAL 207 HA 0.01 0.27 1.08 -0.75 4.13 4.74 3matA1 VAL 207 HB -0.08 -0.04 0.05 -0.04 2.12 2.00 3matA1 VAL 207 HG13 -0.05 0.00 -0.21 -0.04 0.97 0.67 3matA1 VAL 207 HG23 0.03 0.00 -0.27 -0.04 0.95 0.68 3matA1 ASN 208 H 0.01 0.80 0.28 -0.55 8.53 9.07 3matA1 ASN 208 HA -0.07 0.27 1.15 -0.75 4.76 5.34 3matA1 ASN 208 HB2 0.02 0.07 -0.21 -0.04 2.88 2.72 3matA1 ASN 208 HB3 -0.00 -0.17 -0.06 -0.04 2.79 2.51 3matA1 ASN 208 HD21 0.01 -0.04 -0.21 -0.04 7.03 6.75 3matA1 ASN 208 HD22 0.01 0.28 -0.03 -0.04 7.74 7.95 3matA1 ALA 209 H -0.09 0.56 0.20 -0.55 8.40 8.53 3matA1 ALA 209 HA 0.01 0.13 0.49 -0.75 4.34 4.21 3matA1 ALA 209 HB3 0.01 -0.04 0.10 -0.04 1.41 1.43 3matA1 GLY 210 H 0.03 -0.03 -0.26 -0.55 8.43 7.63 3matA1 GLY 210 HA2 0.07 0.22 0.59 -0.51 4.01 4.37 3matA1 GLY 210 HA3 0.04 -0.16 0.32 -0.51 4.01 3.70 3matA1 LYS 211 H 0.02 -0.00 0.12 -0.55 8.42 8.00 3matA1 LYS 211 HA 0.02 0.22 0.55 -0.75 4.32 4.35 3matA1 LYS 211 HB2 0.01 -0.06 0.14 -0.04 1.87 1.92 3matA1 LYS 211 HB3 0.01 -0.12 0.11 -0.04 1.79 1.74 3matA1 LYS 211 HG2 0.00 0.02 0.06 -0.04 1.46 1.50 3matA1 LYS 211 HG3 0.01 0.09 -0.02 -0.04 1.46 1.49 3matA1 LYS 211 HD2 0.01 -0.05 0.03 -0.04 1.69 1.64 3matA1 LYS 211 HD3 0.00 0.04 0.01 -0.04 1.68 1.70 3matA1 LYS 211 HE2 0.01 0.04 0.00 -0.04 2.99 3.00 3matA1 LYS 211 HE3 0.01 0.05 -0.02 -0.04 2.99 3.00 3matA1 LYS 212 H 0.00 0.15 0.12 -0.55 8.42 8.14 3matA1 LYS 212 HA 0.01 0.19 0.37 -0.75 4.32 4.13 3matA1 LYS 212 HB2 -0.02 0.07 0.05 -0.04 1.87 1.93 3matA1 LYS 212 HB3 -0.01 0.04 0.04 -0.04 1.79 1.82 3matA1 LYS 212 HG2 -0.01 -0.08 0.09 -0.04 1.46 1.42 3matA1 LYS 212 HG3 -0.02 -0.03 -0.23 -0.04 1.46 1.13 3matA1 LYS 212 HD2 -0.07 -0.04 0.00 -0.04 1.69 1.54 3matA1 LYS 212 HD3 -0.05 0.08 0.04 -0.04 1.68 1.71 3matA1 LYS 212 HE2 -0.04 0.04 0.02 -0.04 2.99 2.97 3matA1 LYS 212 HE3 -0.02 -0.03 0.03 -0.04 2.99 2.92 3matA1 GLU 213 H 0.00 -0.02 -0.23 -0.55 8.60 7.80 3matA1 GLU 213 HA 0.00 0.11 0.56 -0.75 4.29 4.20 3matA1 GLU 213 HB2 0.00 -0.08 0.04 -0.04 2.09 2.01 3matA1 GLU 213 HB3 0.00 0.12 0.03 -0.04 1.99 2.10 3matA1 GLU 213 HG2 -0.01 0.06 0.02 -0.04 2.34 2.38 3matA1 GLU 213 HG3 -0.01 0.03 -0.00 -0.04 2.34 2.32 3matA1 ILE 214 H 0.02 0.18 0.24 -0.55 8.25 8.14 3matA1 ILE 214 HA 0.02 0.14 1.13 -0.75 4.18 4.71 3matA1 ILE 214 HB 0.05 0.09 0.01 -0.04 1.89 2.00 3matA1 ILE 214 HG12 0.05 -0.05 -0.18 -0.04 1.49 1.26 3matA1 ILE 214 HG13 0.10 0.01 -0.31 -0.04 1.21 0.97 3matA1 ILE 214 HG23 0.05 0.01 -0.24 -0.04 0.93 0.71 3matA1 ILE 214 HD13 0.14 -0.00 -0.07 -0.04 0.88 0.90 3matA1 ARG 215 H 0.03 0.76 0.31 -0.55 8.46 9.01 3matA1 ARG 215 HA 0.02 0.14 0.83 -0.75 4.34 4.58 3matA1 THR 216 H 0.02 0.19 0.13 -0.55 8.28 8.07 3matA1 THR 216 HA 0.06 0.27 1.07 -0.75 4.39 5.03 3matA1 THR 216 HB 0.01 -0.02 0.04 -0.04 4.32 4.31 3matA1 THR 216 HG23 0.02 0.10 -0.36 -0.04 1.22 0.94 3matA1 MET 217 H 0.06 0.65 0.22 -0.55 8.47 8.85 3matA1 MET 217 HA 0.03 0.14 0.47 -0.75 4.52 4.40 3matA1 MET 217 HB2 0.07 -0.14 0.11 -0.04 2.15 2.14 3matA1 MET 217 HB3 0.04 -0.06 0.18 -0.04 2.03 2.15 3matA1 MET 217 HG2 0.05 0.23 0.04 -0.04 2.63 2.91 3matA1 MET 217 HG3 0.05 -0.04 -0.01 -0.04 2.56 2.52 3matA1 MET 217 HE3 0.02 0.03 -0.33 -0.04 2.10 1.78 3matA1 LYS 218 H 0.03 0.16 0.18 -0.55 8.42 8.23 3matA1 LYS 218 HA 0.01 0.14 0.38 -0.75 4.32 4.09 3matA1 LYS 218 HB2 0.02 -0.03 0.03 -0.04 1.87 1.86 3matA1 LYS 218 HB3 0.01 0.06 0.07 -0.04 1.79 1.90 3matA1 LYS 218 HG2 0.01 0.05 0.06 -0.04 1.46 1.54 3matA1 LYS 218 HG3 0.01 -0.02 0.12 -0.04 1.46 1.54 3matA1 LYS 218 HD2 0.01 0.01 0.05 -0.04 1.69 1.73 3matA1 LYS 218 HD3 0.02 -0.05 0.06 -0.04 1.68 1.67 3matA1 LYS 218 HE2 0.01 0.00 0.02 -0.04 2.99 2.98 3matA1 LYS 218 HE3 0.01 0.01 0.01 -0.04 2.99 2.99 3matA1 ASP 219 H 0.05 -0.04 -0.32 -0.55 8.40 7.55 3matA1 ASP 219 HA 0.07 0.18 0.47 -0.75 4.63 4.59 3matA1 ASP 219 HB2 0.13 0.10 0.14 -0.04 2.71 3.04 3matA1 ASP 219 HB3 0.08 -0.01 0.09 -0.04 2.70 2.82 3matA1 GLY 220 H 0.02 0.55 -0.48 -0.55 8.43 7.97 3matA1 GLY 220 HA2 -0.12 0.05 0.21 -0.51 4.01 3.64 3matA1 GLY 220 HA3 -0.18 0.12 0.40 -0.51 4.01 3.83 3matA1 TRP 221 H 0.21 -0.21 -0.46 -0.55 7.97 6.97 3matA1 TRP 221 HA 0.11 0.27 0.95 -0.75 4.62 5.19 3matA1 TRP 221 HB2 0.08 -0.10 -0.03 -0.04 3.23 3.13 3matA1 TRP 221 HB3 0.19 0.10 -0.08 -0.04 3.23 3.40 3matA1 TRP 221 HD1 -0.00 0.09 -0.06 -0.04 7.22 7.21 3matA1 TRP 221 HE1 0.01 0.07 -0.12 -0.04 10.20 10.11 3matA1 TRP 221 HE3 -0.27 -0.07 -0.00 -0.04 7.59 7.20 3matA1 TRP 221 HZ2 0.08 0.25 -0.27 -0.04 7.44 7.45 3matA1 TRP 221 HZ3 -0.39 -0.07 -0.04 -0.04 7.13 6.60 3matA1 TRP 221 HH2 -0.02 0.06 -0.02 -0.04 7.19 7.17 3matA1 THR 222 H 0.27 -0.08 0.05 -0.55 8.28 7.97 3matA1 THR 222 HA 0.20 0.18 0.35 -0.75 4.39 4.36 3matA1 THR 222 HB 0.11 -0.16 0.14 -0.04 4.32 4.37 3matA1 THR 222 HG23 0.07 0.01 -0.12 -0.04 1.22 1.14 3matA1 VAL 223 H 0.05 0.47 0.32 -0.55 8.24 8.53 3matA1 VAL 223 HA 0.06 0.28 1.08 -0.75 4.13 4.79 3matA1 VAL 223 HB -0.13 -0.07 0.13 -0.04 2.12 2.02 3matA1 VAL 223 HG13 0.05 -0.02 -0.20 -0.04 0.97 0.75 3matA1 VAL 223 HG23 0.11 0.08 -0.20 -0.04 0.95 0.90 3matA1 LYS 224 H 0.03 0.80 0.39 -0.55 8.42 9.08 3matA1 LYS 224 HA 0.00 0.14 1.07 -0.75 4.32 4.78 3matA1 LYS 224 HB2 0.02 -0.00 -0.02 -0.04 1.87 1.82 3matA1 LYS 224 HB3 0.01 0.09 0.04 -0.04 1.79 1.89 3matA1 LYS 224 HG2 0.01 0.02 -0.19 -0.04 1.46 1.26 3matA1 LYS 224 HG3 0.03 -0.11 -0.49 -0.04 1.46 0.85 3matA1 LYS 224 HD2 0.03 -0.06 -0.11 -0.04 1.69 1.50 3matA1 LYS 224 HD3 0.02 0.06 -0.08 -0.04 1.68 1.63 3matA1 LYS 224 HE2 0.01 0.03 -0.05 -0.04 2.99 2.94 3matA1 LYS 224 HE3 0.01 -0.02 -0.09 -0.04 2.99 2.85 3matA1 THR 225 H -0.00 0.43 0.23 -0.55 8.28 8.40 3matA1 THR 225 HA 0.01 0.17 0.52 -0.75 4.39 4.33 3matA1 THR 225 HB 0.00 -0.19 0.04 -0.04 4.32 4.13 3matA1 THR 225 HG23 -0.01 0.07 -0.11 -0.04 1.22 1.12 3matA1 LYS 226 H 0.01 0.93 0.30 -0.55 8.42 9.10 3matA1 LYS 226 HA 0.01 0.11 0.38 -0.75 4.32 4.06 3matA1 ASP 227 H 0.01 0.09 -0.06 -0.55 8.40 7.89 3matA1 ASP 227 HA 0.01 0.24 0.51 -0.75 4.63 4.63 3matA1 ASP 227 HB2 0.01 0.08 0.16 -0.04 2.71 2.92 3matA1 ASP 227 HB3 0.01 0.00 0.07 -0.04 2.70 2.74 3matA1 ARG 228 H 0.01 0.27 -0.69 -0.55 8.46 7.49 3matA1 ARG 228 HA 0.00 0.06 0.24 -0.75 4.34 3.89 3matA1 ARG 228 HB2 0.01 0.03 -0.06 -0.04 1.90 1.84 3matA1 ARG 228 HB3 0.01 0.17 -0.13 -0.04 1.80 1.80 3matA1 SER 229 H 0.01 -0.13 -0.47 -0.55 8.46 7.31 3matA1 SER 229 HA 0.00 0.16 0.56 -0.75 4.49 4.46 3matA1 SER 229 HB2 0.01 -0.01 0.10 -0.04 3.95 4.01 3matA1 SER 229 HB3 0.02 0.05 0.02 -0.04 3.93 3.97 3matA1 LEU 230 H -0.01 0.05 0.13 -0.55 8.37 7.99 3matA1 LEU 230 HA -0.03 0.11 0.25 -0.75 4.35 3.92 3matA1 LEU 230 HB2 -0.05 -0.07 0.06 -0.04 1.64 1.53 3matA1 LEU 230 HB3 -0.06 0.11 -0.06 -0.04 1.64 1.60 3matA1 LEU 230 HG -0.01 -0.03 0.06 -0.04 1.64 1.62 3matA1 LEU 230 HD13 -0.01 -0.00 -0.02 -0.04 0.93 0.85 3matA1 LEU 230 HD23 -0.02 0.02 -0.03 -0.04 0.89 0.82 3matA1 SER 231 H -0.05 0.67 0.22 -0.55 8.46 8.76 3matA1 SER 231 HA -0.08 0.24 1.03 -0.75 4.49 4.92 3matA1 SER 231 HB2 -0.04 -0.09 -0.22 -0.04 3.95 3.57 3matA1 SER 231 HB3 -0.05 0.10 -0.28 -0.04 3.93 3.67 3matA1 ALA 232 H -0.09 0.60 0.31 -0.55 8.40 8.67 3matA1 ALA 232 HA -0.10 0.18 0.82 -0.75 4.34 4.49 3matA1 ALA 232 HB3 -0.09 -0.01 -0.14 -0.04 1.41 1.14 3matA1 GLN 233 H -0.18 0.23 0.13 -0.55 8.47 8.10 3matA1 GLN 233 HA -0.02 0.34 0.79 -0.75 4.36 4.71 3matA1 GLN 233 HB2 -0.06 0.03 -0.25 -0.04 2.15 1.82 3matA1 GLN 233 HB3 -0.09 -0.09 -0.17 -0.04 2.02 1.62 3matA1 GLN 233 HG2 -0.04 -0.07 -0.50 -0.04 2.40 1.75 3matA1 GLN 233 HG3 -0.03 0.21 -0.41 -0.04 2.39 2.12 3matA1 GLN 233 HE21 -0.05 -0.09 -0.15 -0.04 6.97 6.64 3matA1 GLN 233 HE22 -0.06 -0.06 -0.21 -0.04 7.69 7.32 3matA1 TYR 234 H 0.06 0.46 0.15 -0.55 8.29 8.41 3matA1 TYR 234 HA -0.11 0.14 0.66 -0.75 4.56 4.50 3matA1 TYR 234 HB2 -0.12 0.00 -0.02 -0.04 3.06 2.88 3matA1 TYR 234 HB3 -0.17 0.04 0.09 -0.04 2.98 2.90 3matA1 TYR 234 HD2 -0.14 0.03 -0.14 -0.04 7.15 6.86 3matA1 TYR 234 HE2 -0.14 0.07 0.07 -0.04 6.85 6.81 3matA1 GLU 235 H -0.05 0.54 0.34 -0.55 8.60 8.88 3matA1 GLU 235 HA 0.04 0.39 0.96 -0.75 4.29 4.92 3matA1 GLU 235 HB2 0.06 0.06 -0.12 -0.04 2.09 2.05 3matA1 GLU 235 HB3 0.02 -0.14 -0.09 -0.04 1.99 1.73 3matA1 GLU 235 HG2 0.06 0.04 -0.41 -0.04 2.34 1.99 3matA1 GLU 235 HG3 0.07 0.06 -0.07 -0.04 2.34 2.36 3matA1 HIS 236 H 0.10 0.39 0.37 -0.55 8.41 8.73 3matA1 HIS 236 HA 0.04 0.15 0.88 -0.75 4.63 4.95 3matA1 HIS 236 HB2 0.05 -0.00 0.02 -0.04 3.26 3.29 3matA1 HIS 236 HB3 0.00 0.02 -0.05 -0.04 3.20 3.13 3matA1 HIS 236 HD2 0.15 -0.01 -0.10 -0.04 6.97 6.96 3matA1 HIS 236 HE1 0.05 0.22 0.02 -0.04 7.75 7.99 3matA1 THR 237 H 0.14 0.10 0.25 -0.55 8.28 8.22 3matA1 THR 237 HA -0.03 0.26 0.96 -0.75 4.39 4.83 3matA1 THR 237 HB 0.02 -0.09 0.12 -0.04 4.32 4.32 3matA1 THR 237 HG23 -0.02 0.04 -0.04 -0.04 1.22 1.15 3matA1 ILE 238 H -0.21 0.60 0.40 -0.55 8.25 8.49 3matA1 ILE 238 HA -0.12 0.09 1.23 -0.75 4.18 4.62 3matA1 ILE 238 HB -0.18 0.04 0.02 -0.04 1.89 1.74 3matA1 ILE 238 HG12 -0.68 0.11 0.11 -0.04 1.49 0.98 3matA1 ILE 238 HG13 -0.52 -0.03 -0.62 -0.04 1.21 -0.00 3matA1 ILE 238 HG23 -0.11 -0.01 -0.27 -0.04 0.93 0.49 3matA1 ILE 238 HD13 -0.48 -0.01 -0.17 -0.04 0.88 0.18 3matA1 VAL 239 H -0.12 0.70 0.44 -0.55 8.24 8.71 3matA1 VAL 239 HA -0.11 0.33 1.27 -0.75 4.13 4.88 3matA1 VAL 239 HB -0.05 -0.02 -0.03 -0.04 2.12 1.98 3matA1 VAL 239 HG13 -0.05 -0.01 0.02 -0.04 0.97 0.89 3matA1 VAL 239 HG23 -0.02 0.05 -0.14 -0.04 0.95 0.80 3matA1 VAL 240 H -0.01 0.83 0.34 -0.55 8.24 8.85 3matA1 VAL 240 HA -0.02 0.15 0.67 -0.75 4.13 4.17 3matA1 VAL 240 HB 0.06 -0.08 0.24 -0.04 2.12 2.30 3matA1 VAL 240 HG13 0.02 0.03 -0.28 -0.04 0.97 0.71 3matA1 VAL 240 HG23 0.17 0.01 -0.03 -0.04 0.95 1.06 3matA1 THR 241 H -0.02 0.69 0.23 -0.55 8.28 8.64 3matA1 THR 241 HA -0.01 0.18 0.93 -0.75 4.39 4.74 3matA1 THR 241 HB -0.01 -0.13 0.12 -0.04 4.32 4.26 3matA1 THR 241 HG23 -0.02 0.04 -0.21 -0.04 1.22 0.99 3matA1 ASP 242 H -0.00 0.14 0.14 -0.55 8.40 8.13 3matA1 ASP 242 HA -0.00 0.14 0.50 -0.75 4.63 4.52 3matA1 ASP 242 HB2 -0.00 -0.04 0.15 -0.04 2.71 2.78 3matA1 ASP 242 HB3 0.00 0.06 0.07 -0.04 2.70 2.79 3matA1 ASN 243 H 0.00 -0.04 -0.24 -0.55 8.53 7.70 3matA1 ASN 243 HA 0.00 0.30 1.00 -0.75 4.76 5.32 3matA1 ASN 243 HB2 0.04 0.02 0.23 -0.04 2.88 3.13 3matA1 ASN 243 HB3 0.02 0.07 -0.10 -0.04 2.79 2.74 3matA1 ASN 243 HD21 0.00 -0.01 -0.07 -0.04 7.03 6.91 3matA1 ASN 243 HD22 0.01 0.06 -0.08 -0.04 7.74 7.70 3matA1 GLY 244 H -0.01 0.14 -0.11 -0.55 8.43 7.90 3matA1 GLY 244 HA2 -0.10 0.17 0.46 -0.51 4.01 4.04 3matA1 GLY 244 HA3 0.12 0.47 0.87 -0.51 4.01 4.97 3matA1 CYS 245 H 0.03 0.49 0.38 -0.55 8.50 8.86 3matA1 CYS 245 HA -0.03 0.07 0.78 -0.75 4.58 4.64 3matA1 CYS 245 HB2 -0.07 0.03 0.05 -0.04 2.97 2.93 3matA1 CYS 245 HB3 -0.03 0.10 -0.38 -0.04 2.97 2.62 3matA1 GLU 246 H -0.07 0.55 0.34 -0.55 8.60 8.87 3matA1 GLU 246 HA -0.06 0.36 0.95 -0.75 4.29 4.78 3matA1 GLU 246 HB2 -0.04 -0.03 0.00 -0.04 2.09 1.98 3matA1 GLU 246 HB3 -0.05 -0.06 0.10 -0.04 1.99 1.94 3matA1 GLU 246 HG2 -0.07 0.02 -0.36 -0.04 2.34 1.89 3matA1 GLU 246 HG3 -0.06 0.06 -0.05 -0.04 2.34 2.26 3matA1 ILE 247 H -0.10 0.73 0.29 -0.55 8.25 8.62 3matA1 ILE 247 HA -0.14 0.11 0.78 -0.75 4.18 4.19 3matA1 ILE 247 HB -0.19 0.04 0.23 -0.04 1.89 1.93 3matA1 ILE 247 HG12 -0.14 -0.03 -0.07 -0.04 1.49 1.21 3matA1 ILE 247 HG13 -0.12 0.01 -0.09 -0.04 1.21 0.96 3matA1 ILE 247 HG23 -0.50 -0.05 -0.15 -0.04 0.93 0.19 3matA1 ILE 247 HD13 -0.19 0.05 -0.10 -0.04 0.88 0.59 3matA1 LEU 248 H -0.09 0.63 0.42 -0.55 8.37 8.78 3matA1 LEU 248 HA -0.06 0.11 0.52 -0.75 4.35 4.17 3matA1 LEU 248 HB2 -0.03 -0.01 -0.02 -0.04 1.64 1.54 3matA1 LEU 248 HB3 -0.03 0.03 0.03 -0.04 1.64 1.63 3matA1 LEU 248 HG -0.07 0.02 -0.11 -0.04 1.64 1.45 3matA1 LEU 248 HD13 -0.04 -0.01 -0.21 -0.04 0.93 0.63 3matA1 LEU 248 HD23 -0.05 -0.00 -0.14 -0.04 0.89 0.65 3matA1 THR 249 H -0.07 0.14 -0.06 -0.55 8.28 7.73 3matA1 THR 249 HA 0.04 0.33 0.75 -0.75 4.39 4.75 3matA1 THR 249 HB 0.22 0.02 0.16 -0.04 4.32 4.67 3matA1 THR 249 HG23 0.07 0.05 -0.11 -0.04 1.22 1.20 3matA1 LEU 250 H -0.12 0.22 -0.39 -0.55 8.37 7.53 3matA1 LEU 250 HA -0.16 -0.01 0.44 -0.75 4.35 3.87 3matA1 LEU 250 HB2 -0.16 0.07 0.07 -0.04 1.64 1.57 3matA1 LEU 250 HB3 -0.07 -0.01 -0.00 -0.04 1.64 1.51 3matA1 LEU 250 HG -0.04 0.01 0.08 -0.04 1.64 1.65 3matA1 LEU 250 HD13 -0.21 0.01 -0.14 -0.04 0.93 0.55 3matA1 LEU 250 HD23 -0.07 0.01 -0.07 -0.04 0.89 0.72 3matA1 ARG 251 H 0.09 0.07 0.22 -0.55 8.46 8.28 3matA1 ARG 251 HA 0.05 0.24 0.85 -0.75 4.34 4.72 3matA1 ARG 251 HB2 0.08 -0.10 0.00 -0.04 1.90 1.84 3matA1 ARG 251 HB3 0.05 -0.11 0.14 -0.04 1.80 1.83 3matA1 ARG 251 HG2 0.07 0.09 0.02 -0.04 1.67 1.81 3matA1 ARG 251 HG3 0.14 0.12 -0.03 -0.04 1.67 1.86 3matA1 ARG 251 HD2 0.05 0.00 -0.07 -0.04 3.22 3.16 3matA1 ARG 251 HD3 0.06 0.03 -0.02 -0.04 3.22 3.24 3matA1 LYS 252 H 0.03 0.16 0.14 -0.55 8.42 8.20 3matA1 LYS 252 HA 0.01 0.16 0.35 -0.75 4.32 4.09 3matA1 LYS 252 HB2 0.01 0.04 0.08 -0.04 1.87 1.96 3matA1 LYS 252 HB3 0.01 0.01 0.10 -0.04 1.79 1.88 3matA1 LYS 252 HG2 0.02 -0.02 0.10 -0.04 1.46 1.52 3matA1 LYS 252 HG3 0.02 -0.01 -0.04 -0.04 1.46 1.40 3matA1 LYS 252 HD2 0.01 0.01 -0.04 -0.04 1.69 1.63 3matA1 LYS 252 HD3 0.01 0.00 0.01 -0.04 1.68 1.66 3matA1 LYS 252 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.93 3matA1 LYS 252 HE3 0.01 0.00 -0.02 -0.04 2.99 2.95 3matA1 ASP 253 H 0.03 0.00 -0.19 -0.55 8.40 7.70 3matA1 ASP 253 HA 0.02 0.17 0.60 -0.75 4.63 4.67 3matA1 ASP 253 HB2 0.02 0.02 0.10 -0.04 2.71 2.80 3matA1 ASP 253 HB3 0.02 -0.00 0.05 -0.04 2.70 2.72 3matA1 ASP 254 H 0.06 0.24 -0.42 -0.55 8.40 7.73 3matA1 ASP 254 HA 0.17 0.01 0.44 -0.75 4.63 4.50 3matA1 ASP 254 HB2 0.06 0.23 0.17 -0.04 2.71 3.13 3matA1 ASP 254 HB3 0.04 -0.01 -0.01 -0.04 2.70 2.67 3matA1 THR 255 H 0.25 0.07 0.13 -0.55 8.28 8.18 3matA1 THR 255 HA 0.01 0.37 1.11 -0.75 4.39 5.13 3matA1 THR 255 HB 0.03 -0.03 0.16 -0.04 4.32 4.44 3matA1 THR 255 HG23 0.05 0.03 -0.12 -0.04 1.22 1.14 3matA1 ILE 256 H -0.16 0.04 -0.15 -0.55 8.25 7.43 3matA1 ILE 256 HA -0.24 0.20 0.81 -0.75 4.18 4.19 3matA1 ILE 256 HB -1.27 -0.09 -0.03 -0.04 1.89 0.45 3matA1 ILE 256 HG12 -0.28 0.15 -0.01 -0.04 1.49 1.31 3matA1 ILE 256 HG13 -0.34 0.01 0.06 -0.04 1.21 0.91 3matA1 ILE 256 HG23 -0.39 -0.00 -0.11 -0.04 0.93 0.39 3matA1 ILE 256 HD13 -0.46 -0.03 -0.03 -0.04 0.88 0.32 3matA1 PRO 257 HA -0.08 0.11 0.54 -0.51 4.44 4.49 3matA1 PRO 257 HB2 -0.08 0.04 -0.07 -0.04 2.28 2.13 3matA1 PRO 257 HB3 -0.07 0.01 0.09 -0.04 2.02 2.02 3matA1 PRO 257 HG2 -0.09 0.08 -0.00 -0.04 2.03 1.97 3matA1 PRO 257 HG3 -0.08 0.03 0.07 -0.04 2.03 2.00 3matA1 PRO 257 HD2 -0.17 0.08 0.15 -0.04 3.68 3.70 3matA1 PRO 257 HD3 -0.13 0.19 0.17 -0.04 3.65 3.84 3matA1 ALA 258 H -0.07 0.12 0.14 -0.55 8.40 8.03 3matA1 ALA 258 HA -0.11 0.07 0.46 -0.75 4.34 4.00 3matA1 ALA 258 HB3 -0.06 0.01 0.12 -0.04 1.41 1.44 3matA1 ILE 259 H -0.06 0.09 -0.09 -0.55 8.25 7.64 3matA1 ILE 259 HA -0.05 0.30 1.14 -0.75 4.18 4.82 3matA1 ILE 259 HB -0.04 -0.04 0.06 -0.04 1.89 1.83 3matA1 ILE 259 HG12 -0.05 -0.04 -0.51 -0.04 1.49 0.84 3matA1 ILE 259 HG13 -0.04 -0.02 -0.06 -0.04 1.21 1.05 3matA1 ILE 259 HG23 -0.02 0.00 -0.15 -0.04 0.93 0.72 3matA1 ILE 259 HD13 -0.03 0.00 -0.06 -0.04 0.88 0.75 3matA1 ILE 260 H -0.02 0.66 0.26 -0.55 8.25 8.60 3matA1 ILE 260 HA -0.05 0.11 0.94 -0.75 4.18 4.43 3matA1 ILE 260 HB 0.05 -0.01 0.14 -0.04 1.89 2.03 3matA1 ILE 260 HG12 -0.08 0.03 -0.21 -0.04 1.49 1.18 3matA1 ILE 260 HG13 -0.06 -0.09 -0.53 -0.04 1.21 0.49 3matA1 ILE 260 HG23 -0.07 0.01 -0.06 -0.04 0.93 0.77 3matA1 ILE 260 HD13 -0.06 0.01 -0.18 -0.04 0.88 0.60 3matA1 SER 261 H -0.04 0.20 0.11 -0.55 8.46 8.19 3matA1 SER 261 HA 0.09 0.24 0.89 -0.75 4.49 4.95 3matA1 SER 261 HB2 -0.02 -0.03 -0.02 -0.04 3.95 3.85 3matA1 SER 261 HB3 0.02 0.03 -0.05 -0.04 3.93 3.88 3matA1 HIS 262 H 0.21 0.72 0.30 -0.55 8.41 9.10 3matA1 HIS 262 HA -0.01 0.07 0.77 -0.75 4.63 4.69 3matA1 HIS 262 HB2 -0.01 0.14 0.23 -0.04 3.26 3.59 3matA1 HIS 262 HB3 -0.01 -0.13 0.06 -0.04 3.20 3.09 3matA1 HIS 262 HD2 -0.02 0.02 -0.11 -0.04 6.97 6.82 3matA1 HIS 262 HE1 -0.01 0.21 0.07 -0.04 7.75 7.97 3matA1 ASP 263 H -0.03 0.25 0.14 -0.55 8.40 8.21 3matA1 ASP 263 HA 0.01 0.11 0.41 -0.75 4.63 4.41 3matA1 ASP 263 HB2 -0.02 0.03 0.10 -0.04 2.71 2.77 3matA1 ASP 263 HB3 -0.01 -0.00 0.04 -0.04 2.70 2.68 3matA1 GLU 264 H 0.05 0.05 -0.38 -0.55 8.60 7.77 3matA1 GLU 264 HA 0.02 0.09 0.44 -0.75 4.29 4.08 3matA1 GLU 264 HB2 0.03 0.00 0.09 -0.04 2.09 2.16 3matA1 GLU 264 HB3 0.03 -0.03 0.05 -0.04 1.99 2.00 3matA1 GLU 264 HG2 0.06 0.09 -0.36 -0.04 2.34 2.09 3matA1 GLU 264 HG3 0.06 0.00 -0.09 -0.04 2.34 2.27 3matA1 LEU 265 H 0.05 0.35 -0.51 -0.55 8.37 7.71 3matA1 LEU 265 HA 0.02 0.11 0.29 -0.75 4.35 4.01 3matA1 LEU 265 HB2 0.04 0.17 0.17 -0.04 1.64 1.98 3matA1 LEU 265 HB3 0.01 -0.01 0.11 -0.04 1.64 1.72 3matA1 LEU 265 HG 0.04 -0.09 -0.03 -0.04 1.64 1.53 3matA1 LEU 265 HD13 -0.02 0.04 0.08 -0.04 0.93 0.99 3matA1 LEU 265 HD23 -0.01 0.02 -0.02 -0.04 0.89 0.84