============================================================================= 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 24.016 72.985 80.681 -99.200 -91.000 TYR 47 0.840 25.094 76.681 71.844 -99.200 -91.000 HIS 53 0.900 22.881 84.417 65.485 -99.200 -91.000 TYR 61 0.840 16.022 63.004 57.119 -99.200 -91.000 HIS 62 0.900 13.107 60.483 55.802 -99.200 -91.000 TYR 64 0.840 14.561 62.061 65.886 -99.200 -91.000 HIS 78 0.900 18.012 56.501 63.836 -99.200 -91.000 PHE 104 1.000 26.642 74.065 51.394 -99.200 -91.000 HIS 105 0.900 22.026 69.426 55.971 -99.200 -91.000 PHE 112 1.000 28.655 63.924 75.427 -99.200 -91.000 TYR 133 0.840 40.348 60.216 67.082 -99.200 -91.000 PHE 155 1.000 41.224 49.523 66.064 -99.200 -91.000 PHE 161 1.000 34.460 45.389 71.730 -99.200 -91.000 TYR 167 0.840 20.484 52.144 61.192 -99.200 -91.000 HIS 170 0.900 25.305 61.236 56.305 -99.200 -91.000 PHE 176 1.000 20.601 64.382 58.437 -99.200 -91.000 HIS 177 0.900 20.927 61.125 56.206 -99.200 -91.000 HIS 184 0.900 30.506 53.343 59.342 -99.200 -91.000 TYR 185 0.840 28.812 46.296 55.569 -99.200 -91.000 PHE 200 1.000 33.727 60.700 52.760 -99.200 -91.000 TRP 220 1.040 11.487 57.638 65.028 -99.200 -91.000 TRP6 220 1.020 12.707 58.451 63.175 -99.200 -91.000 TYR 233 0.840 33.549 58.588 70.321 -99.200 -91.000 HIS 235 0.900 34.951 64.615 64.310 -99.200 -91.000 HIS 261 0.900 47.791 60.603 54.503 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1matA1 ALA 2 HA 0.02 -0.05 0.20 -0.75 4.34 3.75 1matA1 ALA 2 HB3 0.03 -0.01 0.03 -0.04 1.41 1.42 1matA1 ILE 3 H 0.02 0.10 0.07 -0.55 8.25 7.88 1matA1 ILE 3 HA 0.03 0.20 0.99 -0.75 4.18 4.65 1matA1 ILE 3 HB 0.01 -0.03 0.08 -0.04 1.89 1.91 1matA1 ILE 3 HG12 0.01 0.02 -0.32 -0.04 1.49 1.15 1matA1 ILE 3 HG13 0.00 -0.03 -0.04 -0.04 1.21 1.10 1matA1 ILE 3 HG23 0.04 0.04 -0.19 -0.04 0.93 0.77 1matA1 ILE 3 HD13 -0.03 -0.01 -0.08 -0.04 0.88 0.72 1matA1 SER 4 H 0.06 0.23 0.25 -0.55 8.46 8.45 1matA1 SER 4 HA 0.05 0.10 0.63 -0.75 4.49 4.51 1matA1 SER 4 HB2 0.06 0.02 0.02 -0.04 3.95 4.01 1matA1 SER 4 HB3 0.08 0.00 0.15 -0.04 3.93 4.12 1matA1 ILE 5 H 0.05 0.16 0.15 -0.55 8.25 8.06 1matA1 ILE 5 HA 0.05 0.26 1.05 -0.75 4.18 4.79 1matA1 ILE 5 HB 0.03 -0.05 0.12 -0.04 1.89 1.94 1matA1 ILE 5 HG12 0.03 -0.01 -0.11 -0.04 1.49 1.36 1matA1 ILE 5 HG13 0.04 0.00 -0.27 -0.04 1.21 0.94 1matA1 ILE 5 HG23 0.03 -0.01 -0.06 -0.04 0.93 0.84 1matA1 ILE 5 HD13 0.04 0.05 -0.69 -0.04 0.88 0.24 1matA1 LYS 6 H 0.04 0.61 0.22 -0.55 8.42 8.74 1matA1 LYS 6 HA 0.07 -0.06 0.51 -0.75 4.32 4.08 1matA1 LYS 6 HB2 0.01 0.20 0.24 -0.04 1.87 2.28 1matA1 LYS 6 HB3 -0.03 -0.10 0.12 -0.04 1.79 1.74 1matA1 LYS 6 HG2 0.04 0.02 0.10 -0.04 1.46 1.58 1matA1 LYS 6 HG3 0.11 -0.12 0.08 -0.04 1.46 1.49 1matA1 LYS 6 HD2 0.09 -0.22 -0.35 -0.04 1.69 1.17 1matA1 LYS 6 HD3 0.08 0.16 0.27 -0.04 1.68 2.14 1matA1 LYS 6 HE2 0.20 -0.16 0.07 -0.04 2.99 3.05 1matA1 LYS 6 HE3 0.12 -0.07 0.03 -0.04 2.99 3.02 1matA1 THR 7 H 0.03 0.01 0.25 -0.55 8.28 8.02 1matA1 THR 7 HA 0.01 0.23 0.68 -0.75 4.39 4.56 1matA1 THR 7 HB 0.03 -0.01 0.25 -0.04 4.32 4.55 1matA1 THR 7 HG23 0.03 0.05 0.11 -0.04 1.22 1.36 1matA1 PRO 8 HA -0.03 0.16 0.40 -0.51 4.44 4.46 1matA1 PRO 8 HB2 -0.02 0.04 -0.02 -0.04 2.28 2.25 1matA1 PRO 8 HB3 -0.02 0.09 0.10 -0.04 2.02 2.15 1matA1 PRO 8 HG2 -0.00 0.03 0.14 -0.04 2.03 2.15 1matA1 PRO 8 HG3 -0.01 0.11 0.11 -0.04 2.03 2.21 1matA1 PRO 8 HD2 0.00 0.11 0.31 -0.04 3.68 4.06 1matA1 PRO 8 HD3 -0.00 0.28 0.18 -0.04 3.65 4.06 1matA1 GLU 9 H -0.02 0.15 -0.10 -0.55 8.60 8.08 1matA1 GLU 9 HA -0.04 0.15 0.43 -0.75 4.29 4.07 1matA1 GLU 9 HB2 -0.01 0.06 0.08 -0.04 2.09 2.18 1matA1 GLU 9 HB3 0.00 -0.03 0.06 -0.04 1.99 1.98 1matA1 ASP 10 H -0.06 0.03 -0.22 -0.55 8.40 7.60 1matA1 ASP 10 HA -0.51 0.11 0.50 -0.75 4.63 3.97 1matA1 ASP 10 HB2 -0.08 0.23 0.25 -0.04 2.71 3.07 1matA1 ASP 10 HB3 -0.22 0.07 0.10 -0.04 2.70 2.61 1matA1 ILE 11 H -0.12 0.51 -0.36 -0.55 8.25 7.73 1matA1 ILE 11 HA -0.16 0.00 0.34 -0.75 4.18 3.61 1matA1 ILE 11 HB -0.07 0.16 0.15 -0.04 1.89 2.09 1matA1 ILE 11 HG12 -0.09 -0.11 -0.05 -0.04 1.49 1.19 1matA1 ILE 11 HG13 -0.06 0.52 -0.04 -0.04 1.21 1.59 1matA1 ILE 11 HG23 -0.07 -0.02 -0.04 -0.04 0.93 0.76 1matA1 ILE 11 HD13 -0.04 0.00 -0.04 -0.04 0.88 0.76 1matA1 GLU 12 H -0.11 0.19 -0.25 -0.55 8.60 7.89 1matA1 GLU 12 HA -0.07 0.04 0.48 -0.75 4.29 3.99 1matA1 LYS 13 H -0.23 0.44 -0.28 -0.55 8.42 7.80 1matA1 LYS 13 HA -0.06 0.01 0.34 -0.75 4.32 3.85 1matA1 MET 14 H -0.35 0.68 0.04 -0.55 8.47 8.30 1matA1 MET 14 HA -0.04 0.02 0.34 -0.75 4.52 4.09 1matA1 MET 14 HB2 -0.13 0.11 0.11 -0.04 2.15 2.20 1matA1 MET 14 HB3 -0.06 -0.03 -0.00 -0.04 2.03 1.90 1matA1 MET 14 HG2 -0.47 -0.08 0.09 -0.04 2.63 2.13 1matA1 MET 14 HG3 -0.33 -0.02 -0.18 -0.04 2.56 1.99 1matA1 MET 14 HE3 -0.04 -0.00 -0.00 -0.04 2.10 2.01 1matA1 ARG 15 H -0.09 0.62 -0.22 -0.55 8.46 8.22 1matA1 ARG 15 HA -0.04 -0.01 0.41 -0.75 4.34 3.95 1matA1 ARG 15 HB2 -0.05 0.19 0.19 -0.04 1.90 2.18 1matA1 ARG 15 HB3 -0.03 -0.04 0.03 -0.04 1.80 1.72 1matA1 ARG 15 HG2 -0.04 -0.02 0.06 -0.04 1.67 1.63 1matA1 ARG 15 HG3 -0.06 0.01 0.04 -0.04 1.67 1.63 1matA1 ARG 15 HD2 -0.04 0.01 0.00 -0.04 3.22 3.15 1matA1 ARG 15 HD3 -0.04 -0.03 -0.01 -0.04 3.22 3.11 1matA1 VAL 16 H -0.04 0.45 -0.55 -0.55 8.24 7.55 1matA1 VAL 16 HA -0.00 0.02 0.38 -0.75 4.13 3.78 1matA1 VAL 16 HB 0.01 0.10 0.15 -0.04 2.12 2.34 1matA1 VAL 16 HG13 0.02 -0.03 -0.03 -0.04 0.97 0.89 1matA1 VAL 16 HG23 -0.01 0.10 0.08 -0.04 0.95 1.07 1matA1 ALA 17 H 0.01 0.46 0.09 -0.55 8.40 8.41 1matA1 ALA 17 HA 0.02 -0.00 0.38 -0.75 4.34 3.98 1matA1 ALA 17 HB3 0.04 0.04 -0.23 -0.04 1.41 1.22 1matA1 GLY 18 H 0.00 1.27 -0.07 -0.55 8.43 9.09 1matA1 GLY 18 HA2 0.03 -0.21 0.33 -0.51 4.01 3.64 1matA1 GLY 18 HA3 0.01 0.27 0.26 -0.51 4.01 4.03 1matA1 ARG 19 H 0.01 0.42 -0.26 -0.55 8.46 8.08 1matA1 ARG 19 HA 0.02 0.02 0.30 -0.75 4.34 3.93 1matA1 ARG 19 HB2 0.00 0.10 0.13 -0.04 1.90 2.10 1matA1 ARG 19 HB3 0.01 0.08 0.11 -0.04 1.80 1.97 1matA1 ARG 19 HG2 0.01 -0.03 -0.02 -0.04 1.67 1.59 1matA1 ARG 19 HG3 0.02 -0.03 -0.17 -0.04 1.67 1.44 1matA1 LEU 20 H 0.02 0.57 -0.12 -0.55 8.37 8.30 1matA1 LEU 20 HA 0.05 0.03 0.53 -0.75 4.35 4.21 1matA1 LEU 20 HB2 0.02 0.05 0.21 -0.04 1.64 1.88 1matA1 LEU 20 HB3 0.05 -0.06 0.03 -0.04 1.64 1.61 1matA1 LEU 20 HG 0.03 0.03 0.07 -0.04 1.64 1.73 1matA1 LEU 20 HD13 0.03 -0.00 -0.11 -0.04 0.93 0.80 1matA1 LEU 20 HD23 0.05 -0.01 0.03 -0.04 0.89 0.92 1matA1 ALA 21 H 0.02 0.61 -0.20 -0.55 8.40 8.28 1matA1 ALA 21 HA -0.00 -0.05 0.15 -0.75 4.34 3.68 1matA1 ALA 21 HB3 0.01 0.03 -0.06 -0.04 1.41 1.34 1matA1 ALA 22 H 0.03 0.57 -0.16 -0.55 8.40 8.28 1matA1 ALA 22 HA 0.03 -0.03 0.28 -0.75 4.34 3.87 1matA1 ALA 22 HB3 0.05 0.01 -0.06 -0.04 1.41 1.37 1matA1 GLU 23 H 0.01 0.58 -0.43 -0.55 8.60 8.21 1matA1 GLU 23 HA -0.01 -0.07 0.45 -0.75 4.29 3.90 1matA1 GLU 23 HB2 0.04 0.40 0.30 -0.04 2.09 2.78 1matA1 GLU 23 HB3 0.04 -0.11 -0.01 -0.04 1.99 1.87 1matA1 GLU 23 HG2 0.04 -0.12 0.04 -0.04 2.34 2.26 1matA1 GLU 23 HG3 0.03 0.07 0.06 -0.04 2.34 2.45 1matA1 VAL 24 H -0.08 0.61 -0.02 -0.55 8.24 8.21 1matA1 VAL 24 HA -0.50 -0.00 0.45 -0.75 4.13 3.32 1matA1 VAL 24 HB -0.07 0.25 0.09 -0.04 2.12 2.36 1matA1 VAL 24 HG13 -0.12 -0.03 -0.16 -0.04 0.97 0.62 1matA1 VAL 24 HG23 -0.06 0.04 -0.03 -0.04 0.95 0.86 1matA1 LEU 25 H -0.03 0.40 -0.36 -0.55 8.37 7.84 1matA1 LEU 25 HA 0.09 0.01 0.46 -0.75 4.35 4.16 1matA1 LEU 25 HB2 0.02 0.23 0.06 -0.04 1.64 1.91 1matA1 LEU 25 HB3 0.08 -0.06 -0.05 -0.04 1.64 1.57 1matA1 LEU 25 HG 0.02 0.03 -0.07 -0.04 1.64 1.57 1matA1 LEU 25 HD13 -0.01 0.00 -0.15 -0.04 0.93 0.73 1matA1 LEU 25 HD23 0.16 -0.01 -0.06 -0.04 0.89 0.94 1matA1 GLU 26 H -0.01 0.35 -0.08 -0.55 8.60 8.31 1matA1 GLU 26 HA 0.04 -0.01 0.53 -0.75 4.29 4.10 1matA1 GLU 26 HB2 -0.00 0.05 0.24 -0.04 2.09 2.34 1matA1 GLU 26 HB3 0.02 -0.02 -0.00 -0.04 1.99 1.94 1matA1 GLU 26 HG2 0.02 -0.06 0.08 -0.04 2.34 2.34 1matA1 GLU 26 HG3 0.02 0.01 0.06 -0.04 2.34 2.39 1matA1 MET 27 H -0.12 1.13 0.06 -0.55 8.47 9.00 1matA1 MET 27 HA 0.00 0.00 0.42 -0.75 4.52 4.19 1matA1 MET 27 HB2 -0.29 -0.03 0.07 -0.04 2.15 1.86 1matA1 MET 27 HB3 -0.49 0.05 0.15 -0.04 2.03 1.70 1matA1 MET 27 HG2 0.02 -0.03 0.02 -0.04 2.63 2.59 1matA1 MET 27 HG3 -0.12 -0.05 -0.03 -0.04 2.56 2.32 1matA1 MET 27 HE3 -0.55 0.03 -0.03 -0.04 2.10 1.50 1matA1 ILE 28 H -0.06 0.55 -0.20 -0.55 8.25 7.99 1matA1 ILE 28 HA -0.02 0.01 0.49 -0.75 4.18 3.90 1matA1 ILE 28 HB -0.14 0.02 0.05 -0.04 1.89 1.78 1matA1 ILE 28 HG12 -0.23 -0.03 -0.11 -0.04 1.49 1.08 1matA1 ILE 28 HG13 -0.10 -0.09 0.04 -0.04 1.21 1.01 1matA1 ILE 28 HG23 -0.01 0.03 -0.08 -0.04 0.93 0.83 1matA1 ILE 28 HD13 -0.19 -0.02 -0.03 -0.04 0.88 0.60 1matA1 GLU 29 H 0.13 0.35 -0.51 -0.55 8.60 8.03 1matA1 GLU 29 HA 0.29 -0.04 0.35 -0.75 4.29 4.15 1matA1 GLU 29 HB2 0.22 0.01 0.13 -0.04 2.09 2.41 1matA1 GLU 29 HB3 0.12 0.18 0.12 -0.04 1.99 2.36 1matA1 GLU 29 HG2 0.09 -0.03 -0.07 -0.04 2.34 2.29 1matA1 GLU 29 HG3 0.13 -0.00 -0.29 -0.04 2.34 2.13 1matA1 PRO 30 HA 0.01 0.04 0.30 -0.51 4.44 4.28 1matA1 PRO 30 HB2 -0.21 -0.00 -0.04 -0.04 2.28 1.98 1matA1 PRO 30 HB3 -0.04 -0.02 0.06 -0.04 2.02 1.98 1matA1 PRO 30 HG2 0.22 0.06 0.07 -0.04 2.03 2.34 1matA1 PRO 30 HG3 0.07 -0.01 0.06 -0.04 2.03 2.10 1matA1 PRO 30 HD2 0.18 0.20 -0.56 -0.04 3.68 3.46 1matA1 PRO 30 HD3 0.10 0.14 0.02 -0.04 3.65 3.88 1matA1 TYR 31 H 0.32 0.30 -0.24 -0.55 8.29 8.11 1matA1 TYR 31 HA -0.03 0.01 0.25 -0.75 4.56 4.04 1matA1 TYR 31 HB2 -0.07 0.17 0.13 -0.04 3.06 3.26 1matA1 TYR 31 HB3 -0.05 -0.11 0.06 -0.04 2.98 2.84 1matA1 TYR 31 HD2 -0.02 0.08 0.04 -0.04 7.15 7.20 1matA1 TYR 31 HE2 0.00 -0.00 -0.00 -0.04 6.85 6.81 1matA1 VAL 32 H 0.01 0.43 -0.47 -0.55 8.24 7.67 1matA1 VAL 32 HA -0.08 -0.06 0.31 -0.75 4.13 3.55 1matA1 VAL 32 HB -0.09 0.19 0.21 -0.04 2.12 2.39 1matA1 VAL 32 HG13 -0.19 -0.06 -0.19 -0.04 0.97 0.49 1matA1 VAL 32 HG23 -0.56 0.04 -0.12 -0.04 0.95 0.27 1matA1 LYS 33 H -0.02 0.40 0.36 -0.55 8.42 8.61 1matA1 LYS 33 HA -0.00 0.11 0.95 -0.75 4.32 4.63 1matA1 LYS 33 HB2 -0.01 -0.05 0.13 -0.04 1.87 1.90 1matA1 LYS 33 HB3 -0.01 0.10 -0.16 -0.04 1.79 1.68 1matA1 LYS 33 HG2 -0.01 0.04 -0.05 -0.04 1.46 1.39 1matA1 LYS 33 HG3 -0.01 0.27 -0.24 -0.04 1.46 1.43 1matA1 LYS 33 HD2 -0.03 -0.04 -0.02 -0.04 1.69 1.55 1matA1 LYS 33 HD3 -0.03 -0.01 -0.03 -0.04 1.68 1.56 1matA1 LYS 33 HE2 -0.08 0.13 -0.04 -0.04 2.99 2.95 1matA1 LYS 33 HE3 -0.05 -0.07 -0.03 -0.04 2.99 2.81 1matA1 PRO 34 HA -0.01 -0.00 0.47 -0.51 4.44 4.39 1matA1 PRO 34 HB2 -0.00 -0.01 0.09 -0.04 2.28 2.32 1matA1 PRO 34 HB3 -0.00 0.33 0.22 -0.04 2.02 2.53 1matA1 PRO 34 HG2 0.00 0.03 0.18 -0.04 2.03 2.20 1matA1 PRO 34 HG3 0.00 0.01 0.17 -0.04 2.03 2.17 1matA1 PRO 34 HD2 -0.00 0.16 0.31 -0.04 3.68 4.10 1matA1 PRO 34 HD3 0.00 -0.00 0.19 -0.04 3.65 3.80 1matA1 GLY 35 H -0.01 0.35 0.41 -0.55 8.43 8.64 1matA1 GLY 35 HA2 -0.00 -0.01 0.38 -0.51 4.01 3.86 1matA1 GLY 35 HA3 -0.00 0.15 0.68 -0.51 4.01 4.33 1matA1 VAL 36 H -0.01 0.14 0.20 -0.55 8.24 8.02 1matA1 VAL 36 HA -0.00 0.26 1.11 -0.75 4.13 4.74 1matA1 VAL 36 HB -0.01 -0.07 -0.02 -0.04 2.12 1.97 1matA1 VAL 36 HG13 0.01 0.12 -0.01 -0.04 0.97 1.05 1matA1 VAL 36 HG23 -0.03 0.07 -0.03 -0.04 0.95 0.91 1matA1 SER 37 H -0.01 0.17 0.21 -0.55 8.46 8.28 1matA1 SER 37 HA -0.01 0.58 0.63 -0.75 4.49 4.93 1matA1 SER 37 HB2 -0.01 -0.01 0.02 -0.04 3.95 3.90 1matA1 SER 37 HB3 -0.01 0.20 0.09 -0.04 3.93 4.17 1matA1 THR 38 H -0.02 0.46 0.25 -0.55 8.28 8.43 1matA1 THR 38 HA -0.04 0.09 0.35 -0.75 4.39 4.04 1matA1 THR 38 HB -0.02 0.05 0.05 -0.04 4.32 4.36 1matA1 THR 38 HG23 -0.02 0.06 -0.02 -0.04 1.22 1.19 1matA1 GLY 39 H -0.02 0.53 -0.36 -0.55 8.43 8.04 1matA1 GLY 39 HA2 -0.03 0.15 0.01 -0.51 4.01 3.63 1matA1 GLY 39 HA3 -0.03 -0.01 -0.16 -0.51 4.01 3.30 1matA1 GLU 40 H -0.02 0.15 -0.20 -0.55 8.60 7.98 1matA1 GLU 40 HA -0.03 0.05 0.26 -0.75 4.29 3.82 1matA1 GLU 40 HB2 -0.01 0.01 0.13 -0.04 2.09 2.18 1matA1 GLU 40 HB3 -0.00 0.05 0.09 -0.04 1.99 2.09 1matA1 GLU 40 HG2 -0.02 -0.05 0.00 -0.04 2.34 2.23 1matA1 GLU 40 HG3 -0.02 -0.02 0.11 -0.04 2.34 2.37 1matA1 LEU 41 H -0.04 0.54 -0.16 -0.55 8.37 8.17 1matA1 LEU 41 HA -0.09 0.02 0.29 -0.75 4.35 3.82 1matA1 LEU 41 HB2 -0.07 0.10 0.06 -0.04 1.64 1.69 1matA1 LEU 41 HB3 -0.11 -0.01 -0.07 -0.04 1.64 1.42 1matA1 LEU 41 HG -0.05 0.08 -0.08 -0.04 1.64 1.55 1matA1 LEU 41 HD13 -0.10 -0.02 -0.23 -0.04 0.93 0.54 1matA1 LEU 41 HD23 -0.07 0.03 -0.15 -0.04 0.89 0.65 1matA1 ASP 42 H -0.05 0.58 -0.37 -0.55 8.40 8.01 1matA1 ASP 42 HA -0.05 -0.03 0.31 -0.75 4.63 4.11 1matA1 ASP 42 HB2 -0.03 -0.02 0.06 -0.04 2.71 2.68 1matA1 ASP 42 HB3 -0.04 0.10 0.16 -0.04 2.70 2.88 1matA1 ARG 43 H -0.04 0.43 -0.16 -0.55 8.46 8.13 1matA1 ARG 43 HA -0.03 -0.01 0.32 -0.75 4.34 3.86 1matA1 ARG 43 HB2 -0.03 -0.01 0.11 -0.04 1.90 1.93 1matA1 ARG 43 HB3 -0.03 0.02 0.14 -0.04 1.80 1.88 1matA1 ILE 44 H -0.08 0.55 0.08 -0.55 8.25 8.25 1matA1 ILE 44 HA -0.10 -0.04 0.41 -0.75 4.18 3.70 1matA1 ILE 44 HB -0.18 0.18 0.16 -0.04 1.89 2.02 1matA1 ILE 44 HG12 -0.22 -0.03 0.06 -0.04 1.49 1.25 1matA1 ILE 44 HG13 -0.11 0.03 0.06 -0.04 1.21 1.15 1matA1 ILE 44 HG23 -0.47 -0.01 -0.10 -0.04 0.93 0.32 1matA1 ILE 44 HD13 -0.35 -0.01 -0.04 -0.04 0.88 0.44 1matA1 CYS 45 H -0.08 0.56 -0.32 -0.55 8.50 8.10 1matA1 CYS 45 HA -0.06 0.02 0.39 -0.75 4.58 4.17 1matA1 CYS 45 HB2 -0.05 0.09 0.05 -0.04 2.97 3.02 1matA1 CYS 45 HB3 -0.05 -0.07 -0.08 -0.04 2.97 2.73 1matA1 ASN 46 H -0.03 0.54 0.02 -0.55 8.53 8.52 1matA1 ASN 46 HA 0.00 0.02 0.58 -0.75 4.76 4.61 1matA1 ASN 46 HB2 -0.01 -0.03 0.16 -0.04 2.88 2.96 1matA1 ASN 46 HB3 -0.02 0.09 0.11 -0.04 2.79 2.93 1matA1 ASN 46 HD21 -0.01 -0.01 -0.03 -0.04 7.03 6.95 1matA1 ASN 46 HD22 -0.01 0.01 -0.10 -0.04 7.74 7.59 1matA1 ASP 47 H -0.01 0.56 -0.24 -0.55 8.40 8.16 1matA1 ASP 47 HA -0.01 0.06 0.52 -0.75 4.63 4.44 1matA1 ASP 47 HB2 -0.01 0.07 0.19 -0.04 2.71 2.92 1matA1 ASP 47 HB3 -0.02 -0.05 0.09 -0.04 2.70 2.69 1matA1 TYR 48 H 0.10 0.57 -0.02 -0.55 8.29 8.39 1matA1 TYR 48 HA -0.06 -0.10 0.31 -0.75 4.56 3.95 1matA1 TYR 48 HB2 -0.09 0.09 0.19 -0.04 3.06 3.21 1matA1 TYR 48 HB3 -0.07 0.11 0.24 -0.04 2.98 3.22 1matA1 TYR 48 HD2 -0.05 0.03 -0.25 -0.04 7.15 6.83 1matA1 TYR 48 HE2 -0.03 0.02 -0.08 -0.04 6.85 6.73 1matA1 ILE 49 H 0.15 0.92 0.07 -0.55 8.25 8.85 1matA1 ILE 49 HA 0.15 -0.03 0.38 -0.75 4.18 3.92 1matA1 ILE 49 HB 0.03 0.05 0.02 -0.04 1.89 1.95 1matA1 ILE 49 HG23 0.01 0.04 -0.33 -0.04 0.93 0.61 1matA1 VAL 50 H 0.00 0.32 -0.64 -0.55 8.24 7.38 1matA1 VAL 50 HA -0.01 0.40 1.12 -0.75 4.13 4.89 1matA1 VAL 50 HB -0.01 0.18 0.21 -0.04 2.12 2.47 1matA1 VAL 50 HG13 -0.00 -0.04 -0.09 -0.04 0.97 0.79 1matA1 VAL 50 HG23 -0.00 -0.02 0.03 -0.04 0.95 0.92 1matA1 ASN 51 H -0.07 1.30 0.35 -0.55 8.53 9.58 1matA1 ASN 51 HA -0.04 0.07 0.53 -0.75 4.76 4.57 1matA1 ASN 51 HB2 -0.12 -0.14 0.10 -0.04 2.88 2.68 1matA1 ASN 51 HB3 -0.09 -0.02 -0.00 -0.04 2.79 2.64 1matA1 ASN 51 HD21 -0.03 -0.03 0.03 -0.04 7.03 6.96 1matA1 ASN 51 HD22 -0.05 -0.03 -0.03 -0.04 7.74 7.59 1matA1 GLU 52 H -0.27 0.13 0.13 -0.55 8.60 8.04 1matA1 GLU 52 HA -0.33 0.06 0.45 -0.75 4.29 3.72 1matA1 GLU 52 HB2 -0.88 0.09 0.21 -0.04 2.09 1.46 1matA1 GLU 52 HB3 -0.61 -0.00 -0.01 -0.04 1.99 1.33 1matA1 GLU 52 HG2 -0.24 -0.07 0.01 -0.04 2.34 1.99 1matA1 GLU 52 HG3 -0.39 -0.03 0.03 -0.04 2.34 1.91 1matA1 GLN 53 H -0.32 0.74 -0.01 -0.55 8.47 8.33 1matA1 GLN 53 HA -0.24 0.09 0.49 -0.75 4.36 3.94 1matA1 GLN 53 HB2 -0.01 0.08 0.21 -0.04 2.15 2.38 1matA1 GLN 53 HB3 0.01 -0.02 0.05 -0.04 2.02 2.01 1matA1 GLN 53 HG2 0.07 -0.00 -0.01 -0.04 2.40 2.42 1matA1 GLN 53 HG3 0.04 -0.05 -0.11 -0.04 2.39 2.22 1matA1 GLN 53 HE21 0.10 -0.06 -0.11 -0.04 6.97 6.86 1matA1 GLN 53 HE22 0.09 0.13 0.02 -0.04 7.69 7.88 1matA1 HIS 54 H -0.12 0.17 -0.74 -0.55 8.41 7.17 1matA1 HIS 54 HA -0.03 0.10 0.31 -0.75 4.63 4.25 1matA1 HIS 54 HB2 -0.02 0.16 0.28 -0.04 3.26 3.64 1matA1 HIS 54 HB3 -0.02 -0.14 0.23 -0.04 3.20 3.22 1matA1 HIS 54 HD2 -0.04 0.04 0.03 -0.04 6.97 6.97 1matA1 HIS 54 HE1 -0.03 -0.10 -0.00 -0.04 7.75 7.58 1matA1 ALA 55 H 0.01 0.57 -0.03 -0.55 8.40 8.39 1matA1 ALA 55 HA 0.02 0.19 1.11 -0.75 4.34 4.90 1matA1 ALA 55 HB3 0.01 0.04 0.08 -0.04 1.41 1.50 1matA1 VAL 56 H -0.03 0.47 0.31 -0.55 8.24 8.45 1matA1 VAL 56 HA -0.01 0.26 1.06 -0.75 4.13 4.68 1matA1 VAL 56 HB -0.02 0.00 -0.02 -0.04 2.12 2.05 1matA1 VAL 56 HG13 -0.05 -0.01 -0.22 -0.04 0.97 0.65 1matA1 VAL 56 HG23 -0.01 -0.06 0.13 -0.04 0.95 0.97 1matA1 SER 57 H -0.02 0.20 0.20 -0.55 8.46 8.29 1matA1 SER 57 HA -0.08 0.21 1.16 -0.75 4.49 5.02 1matA1 SER 57 HB2 -0.03 0.04 0.15 -0.04 3.95 4.06 1matA1 SER 57 HB3 -0.01 -0.04 0.26 -0.04 3.93 4.10 1matA1 ALA 58 H -0.18 0.36 0.14 -0.55 8.40 8.19 1matA1 ALA 58 HA -0.02 0.17 0.50 -0.75 4.34 4.24 1matA1 ALA 58 HB3 -0.32 -0.00 -0.07 -0.04 1.41 0.98 1matA1 CYS 59 H -0.07 0.14 -0.20 -0.55 8.50 7.82 1matA1 CYS 59 HA 0.06 0.05 0.41 -0.75 4.58 4.35 1matA1 CYS 59 HB2 -0.01 0.17 -0.03 -0.04 2.97 3.06 1matA1 CYS 59 HB3 -0.02 0.01 -0.43 -0.04 2.97 2.49 1matA1 LEU 60 H 0.06 0.02 -0.18 -0.55 8.37 7.73 1matA1 LEU 60 HA 0.11 0.25 0.36 -0.75 4.35 4.33 1matA1 LEU 60 HB2 0.04 -0.09 0.14 -0.04 1.64 1.68 1matA1 LEU 60 HB3 0.05 0.04 0.12 -0.04 1.64 1.81 1matA1 LEU 60 HG 0.02 -0.04 -0.11 -0.04 1.64 1.48 1matA1 LEU 60 HD13 -0.00 0.04 -0.22 -0.04 0.93 0.71 1matA1 LEU 60 HD23 0.01 -0.04 -0.03 -0.04 0.89 0.78 1matA1 GLY 61 H 0.10 1.29 0.37 -0.55 8.43 9.64 1matA1 GLY 61 HA2 0.10 0.01 0.17 -0.51 4.01 3.78 1matA1 GLY 61 HA3 0.10 0.02 0.32 -0.51 4.01 3.94 1matA1 TYR 62 H 0.28 0.42 -0.95 -0.55 8.29 7.49 1matA1 TYR 62 HA 0.15 -0.01 0.38 -0.75 4.56 4.32 1matA1 TYR 62 HB2 0.16 0.41 0.17 -0.04 3.06 3.75 1matA1 TYR 62 HB3 0.07 -0.03 0.16 -0.04 2.98 3.14 1matA1 TYR 62 HD2 -0.02 0.02 -0.05 -0.04 7.15 7.07 1matA1 TYR 62 HE2 -0.37 -0.03 -0.04 -0.04 6.85 6.37 1matA1 HIS 63 H 0.06 0.14 0.28 -0.55 8.41 8.35 1matA1 HIS 63 HA -0.07 0.00 0.34 -0.75 4.63 4.15 1matA1 HIS 63 HB2 0.20 0.09 -0.16 -0.04 3.26 3.35 1matA1 HIS 63 HB3 -0.01 0.01 0.16 -0.04 3.20 3.32 1matA1 HIS 63 HD2 -0.13 0.01 -0.03 -0.04 6.97 6.78 1matA1 HIS 63 HE1 -0.36 -0.00 0.01 -0.04 7.75 7.36 1matA1 GLY 64 H 0.21 0.95 -0.71 -0.55 8.43 8.34 1matA1 GLY 64 HA2 0.16 -0.02 0.20 -0.51 4.01 3.84 1matA1 GLY 64 HA3 0.28 0.11 0.68 -0.51 4.01 4.56 1matA1 TYR 65 H 0.31 0.62 -0.54 -0.55 8.29 8.13 1matA1 TYR 65 HA -0.72 0.06 0.39 -0.75 4.56 3.54 1matA1 TYR 65 HB2 -0.37 0.17 0.10 -0.04 3.06 2.91 1matA1 TYR 65 HB3 -0.14 0.47 0.20 -0.04 2.98 3.47 1matA1 TYR 65 HD2 -1.67 0.13 -0.29 -0.04 7.15 5.28 1matA1 TYR 65 HE2 -0.38 0.01 -0.29 -0.04 6.85 6.15 1matA1 PRO 66 HA -0.16 0.11 0.39 -0.51 4.44 4.28 1matA1 PRO 66 HB2 -0.26 -0.03 -0.19 -0.04 2.28 1.76 1matA1 PRO 66 HB3 -0.19 0.04 0.07 -0.04 2.02 1.91 1matA1 PRO 66 HG2 -0.67 -0.05 0.04 -0.04 2.03 1.31 1matA1 PRO 66 HG3 -0.40 0.06 0.08 -0.04 2.03 1.73 1matA1 PRO 66 HD2 -2.39 0.02 0.16 -0.04 3.68 1.43 1matA1 PRO 66 HD3 -0.93 0.27 0.26 -0.04 3.65 3.21 1matA1 LYS 67 H -1.01 0.08 -0.05 -0.55 8.42 6.89 1matA1 LYS 67 HA -0.13 0.24 0.93 -0.75 4.32 4.61 1matA1 LYS 67 HB2 -0.19 0.07 0.12 -0.04 1.87 1.84 1matA1 LYS 67 HB3 -0.04 -0.20 0.26 -0.04 1.79 1.77 1matA1 LYS 67 HG2 -0.24 -0.04 -0.12 -0.04 1.46 1.02 1matA1 LYS 67 HG3 -0.13 0.05 0.06 -0.04 1.46 1.40 1matA1 LYS 67 HD2 -0.07 -0.04 0.06 -0.04 1.69 1.60 1matA1 LYS 67 HD3 -0.09 0.08 0.09 -0.04 1.68 1.72 1matA1 LYS 67 HE2 -0.07 0.00 -0.00 -0.04 2.99 2.88 1matA1 LYS 67 HE3 -0.11 -0.01 -0.06 -0.04 2.99 2.77 1matA1 SER 68 H 0.01 0.11 0.17 -0.55 8.46 8.20 1matA1 SER 68 HA 0.04 0.15 0.82 -0.75 4.49 4.75 1matA1 SER 68 HB2 -0.01 0.02 0.13 -0.04 3.95 4.05 1matA1 SER 68 HB3 -0.00 0.03 -0.05 -0.04 3.93 3.86 1matA1 VAL 69 H 0.06 0.15 0.14 -0.55 8.24 8.04 1matA1 VAL 69 HA -0.01 0.15 0.62 -0.75 4.13 4.14 1matA1 VAL 69 HB -0.01 0.18 0.09 -0.04 2.12 2.34 1matA1 VAL 69 HG13 -0.02 -0.03 -0.13 -0.04 0.97 0.75 1matA1 VAL 69 HG23 -0.01 -0.03 -0.21 -0.04 0.95 0.66 1matA1 CYS 70 H -0.01 0.43 0.23 -0.55 8.50 8.59 1matA1 CYS 70 HA 0.10 0.28 0.95 -0.75 4.58 5.16 1matA1 CYS 70 HB2 0.03 -0.09 -0.03 -0.04 2.97 2.85 1matA1 CYS 70 HB3 0.09 0.10 -0.03 -0.04 2.97 3.09 1matA1 ILE 71 H 0.05 0.53 -0.00 -0.55 8.25 8.28 1matA1 ILE 71 HA -0.00 0.44 0.90 -0.75 4.18 4.76 1matA1 ILE 71 HB -0.01 -0.10 -0.01 -0.04 1.89 1.73 1matA1 ILE 71 HG12 -0.04 0.10 -0.14 -0.04 1.49 1.37 1matA1 ILE 71 HG13 -0.00 -0.14 -1.19 -0.04 1.21 -0.16 1matA1 ILE 71 HG23 -0.04 -0.00 -0.24 -0.04 0.93 0.61 1matA1 ILE 71 HD13 -0.04 -0.03 -0.15 -0.04 0.88 0.62 1matA1 SER 72 H -0.00 0.55 0.08 -0.55 8.46 8.54 1matA1 SER 72 HA 0.01 -0.04 0.68 -0.75 4.49 4.39 1matA1 SER 72 HB2 -0.03 0.21 -0.11 -0.04 3.95 3.98 1matA1 SER 72 HB3 -0.01 -0.02 -0.50 -0.04 3.93 3.36 1matA1 ILE 73 H 0.00 0.14 0.12 -0.55 8.25 7.96 1matA1 ILE 73 HA -0.01 0.05 0.51 -0.75 4.18 3.98 1matA1 ILE 73 HB 0.00 -0.01 0.11 -0.04 1.89 1.95 1matA1 ILE 73 HG12 -0.01 -0.00 -0.16 -0.04 1.49 1.28 1matA1 ILE 73 HG13 -0.01 0.02 -0.14 -0.04 1.21 1.04 1matA1 ILE 73 HG23 -0.00 -0.03 -0.23 -0.04 0.93 0.63 1matA1 ILE 73 HD13 -0.01 0.00 -0.12 -0.04 0.88 0.71 1matA1 ASN 74 H -0.01 0.25 0.20 -0.55 8.53 8.42 1matA1 ASN 74 HA -0.01 0.08 0.56 -0.75 4.76 4.64 1matA1 ASN 74 HB2 -0.00 -0.04 0.13 -0.04 2.88 2.93 1matA1 ASN 74 HB3 -0.00 0.08 0.18 -0.04 2.79 3.00 1matA1 ASN 74 HD21 0.00 -0.03 -0.00 -0.04 7.03 6.95 1matA1 ASN 74 HD22 0.00 0.04 -0.09 -0.04 7.74 7.66 1matA1 GLU 75 H -0.00 0.00 0.36 -0.55 8.60 8.41 1matA1 GLU 75 HA -0.01 0.12 0.69 -0.75 4.29 4.33 1matA1 GLU 75 HB2 0.00 -0.19 0.08 -0.04 2.09 1.95 1matA1 GLU 75 HB3 -0.00 0.37 -0.04 -0.04 1.99 2.27 1matA1 GLU 75 HG2 0.00 0.07 0.09 -0.04 2.34 2.47 1matA1 GLU 75 HG3 0.00 0.00 0.30 -0.04 2.34 2.60 1matA1 VAL 76 H 0.00 0.65 0.01 -0.55 8.24 8.35 1matA1 VAL 76 HA 0.01 0.03 0.71 -0.75 4.13 4.13 1matA1 VAL 76 HB 0.01 -0.14 -0.11 -0.04 2.12 1.84 1matA1 VAL 76 HG13 0.02 -0.03 -0.12 -0.04 0.97 0.80 1matA1 VAL 76 HG23 0.02 0.00 0.06 -0.04 0.95 1.00 1matA1 VAL 77 H -0.01 1.02 0.45 -0.55 8.24 9.16 1matA1 VAL 77 HA -0.04 0.14 0.37 -0.75 4.13 3.84 1matA1 VAL 77 HB -0.04 -0.05 -0.12 -0.04 2.12 1.87 1matA1 VAL 77 HG13 -0.03 -0.02 -0.29 -0.04 0.97 0.58 1matA1 VAL 77 HG23 0.00 0.01 -0.30 -0.04 0.95 0.62 1matA1 CYS 78 H -0.09 0.27 0.17 -0.55 8.50 8.31 1matA1 CYS 78 HA -0.19 0.23 0.75 -0.75 4.58 4.62 1matA1 CYS 78 HB2 -0.40 -0.05 -0.15 -0.04 2.97 2.33 1matA1 CYS 78 HB3 -1.29 0.06 -0.33 -0.04 2.97 1.37 1matA1 HIS 79 H 0.09 0.20 0.01 -0.55 8.41 8.16 1matA1 HIS 79 HA 0.04 0.06 0.21 -0.75 4.63 4.18 1matA1 HIS 79 HB2 0.29 0.26 -0.43 -0.04 3.26 3.34 1matA1 HIS 79 HB3 0.60 -0.00 -0.01 -0.04 3.20 3.74 1matA1 HIS 79 HD2 0.27 0.12 -0.08 -0.04 6.97 7.23 1matA1 HIS 79 HE1 -0.05 0.03 -0.08 -0.04 7.75 7.61 1matA1 GLY 80 H 0.09 -0.07 -1.14 -0.55 8.43 6.77 1matA1 GLY 80 HA2 0.12 -0.05 0.47 -0.51 4.01 4.04 1matA1 GLY 80 HA3 0.07 0.07 0.09 -0.51 4.01 3.73 1matA1 ILE 81 H 0.08 0.05 0.18 -0.55 8.25 8.01 1matA1 ILE 81 HA 0.01 0.26 0.86 -0.75 4.18 4.56 1matA1 ILE 81 HB -0.00 -0.10 0.14 -0.04 1.89 1.88 1matA1 ILE 81 HG12 0.05 0.25 -0.22 -0.04 1.49 1.52 1matA1 ILE 81 HG13 0.14 -0.17 0.07 -0.04 1.21 1.21 1matA1 ILE 81 HG23 -0.21 0.02 -0.10 -0.04 0.93 0.59 1matA1 ILE 81 HD13 -0.21 0.01 -0.01 -0.04 0.88 0.63 1matA1 PRO 82 HA -0.02 -0.02 0.31 -0.51 4.44 4.20 1matA1 PRO 82 HB2 -0.04 -0.03 -0.15 -0.04 2.28 2.02 1matA1 PRO 82 HB3 -0.03 0.17 -0.16 -0.04 2.02 1.96 1matA1 PRO 82 HG2 -0.05 -0.05 0.13 -0.04 2.03 2.02 1matA1 PRO 82 HG3 -0.00 0.13 0.06 -0.04 2.03 2.17 1matA1 PRO 82 HD2 -0.04 0.07 0.25 -0.04 3.68 3.92 1matA1 PRO 82 HD3 0.05 0.18 0.23 -0.04 3.65 4.06 1matA1 ASP 83 H -0.01 0.13 0.34 -0.55 8.40 8.31 1matA1 ASP 83 HA -0.03 0.27 0.91 -0.75 4.63 5.03 1matA1 ASP 83 HB2 -0.01 0.18 0.15 -0.04 2.71 2.99 1matA1 ASP 83 HB3 -0.01 -0.14 0.23 -0.04 2.70 2.74 1matA1 ASP 84 H -0.02 0.30 0.16 -0.55 8.40 8.29 1matA1 ASP 84 HA -0.02 -0.08 0.42 -0.75 4.63 4.19 1matA1 ASP 84 HB2 -0.02 0.02 0.09 -0.04 2.71 2.77 1matA1 ASP 84 HB3 -0.01 0.07 0.03 -0.04 2.70 2.75 1matA1 ALA 85 H -0.01 -0.14 -0.74 -0.55 8.40 6.97 1matA1 ALA 85 HA -0.01 0.29 0.92 -0.75 4.34 4.79 1matA1 ALA 85 HB3 -0.00 0.01 -0.02 -0.04 1.41 1.36 1matA1 LYS 86 H -0.01 0.07 0.02 -0.55 8.42 7.95 1matA1 LYS 86 HA -0.00 0.27 1.17 -0.75 4.32 5.01 1matA1 LYS 86 HB2 0.00 -0.04 0.15 -0.04 1.87 1.94 1matA1 LYS 86 HB3 -0.00 -0.05 0.16 -0.04 1.79 1.86 1matA1 LEU 87 H -0.00 0.17 0.13 -0.55 8.37 8.12 1matA1 LEU 87 HA -0.01 0.54 0.94 -0.75 4.35 5.06 1matA1 LEU 87 HB2 -0.00 -0.01 -0.02 -0.04 1.64 1.57 1matA1 LEU 87 HB3 -0.00 -0.02 -0.09 -0.04 1.64 1.48 1matA1 LEU 88 H -0.01 0.22 0.22 -0.55 8.37 8.26 1matA1 LYS 89 H -0.00 0.07 0.09 -0.55 8.42 8.02 1matA1 LYS 89 HA 0.00 0.15 0.45 -0.75 4.32 4.16 1matA1 LYS 89 HB2 0.00 0.04 0.12 -0.04 1.87 1.99 1matA1 LYS 89 HB3 0.00 -0.15 0.12 -0.04 1.79 1.72 1matA1 ASP 90 H 0.01 0.31 0.01 -0.55 8.40 8.17 1matA1 ASP 90 HA 0.01 0.04 0.25 -0.75 4.63 4.18 1matA1 ASP 90 HB2 0.01 -0.09 -0.04 -0.04 2.71 2.55 1matA1 ASP 90 HB3 0.01 0.17 0.00 -0.04 2.70 2.84 1matA1 GLY 91 H 0.01 0.62 0.08 -0.55 8.43 8.59 1matA1 GLY 91 HA2 0.02 -0.03 0.19 -0.51 4.01 3.68 1matA1 GLY 91 HA3 0.01 0.15 0.52 -0.51 4.01 4.18 1matA1 ASP 92 H 0.01 0.04 -0.10 -0.55 8.40 7.81 1matA1 ASP 92 HA 0.01 0.13 0.65 -0.75 4.63 4.66 1matA1 ASP 92 HB2 0.01 -0.02 -0.08 -0.04 2.71 2.58 1matA1 ASP 92 HB3 0.00 0.05 -0.17 -0.04 2.70 2.54 1matA1 ILE 93 H 0.00 0.14 0.14 -0.55 8.25 7.99 1matA1 ILE 93 HA 0.03 0.43 1.20 -0.75 4.18 5.08 1matA1 ILE 93 HB -0.00 0.08 0.03 -0.04 1.89 1.96 1matA1 ILE 93 HG12 -0.00 -0.01 0.15 -0.04 1.49 1.58 1matA1 ILE 93 HG13 -0.01 0.01 0.40 -0.04 1.21 1.57 1matA1 ILE 93 HG23 0.02 -0.02 -0.32 -0.04 0.93 0.57 1matA1 ILE 93 HD13 -0.02 -0.01 0.01 -0.04 0.88 0.82 1matA1 VAL 94 H 0.05 0.44 0.12 -0.55 8.24 8.29 1matA1 VAL 94 HA -0.00 0.35 1.01 -0.75 4.13 4.74 1matA1 VAL 94 HB -0.01 -0.13 -0.19 -0.04 2.12 1.75 1matA1 VAL 94 HG13 -0.01 0.02 -0.16 -0.04 0.97 0.78 1matA1 VAL 94 HG23 -0.02 -0.03 -0.44 -0.04 0.95 0.43 1matA1 ASN 95 H -0.01 0.28 0.17 -0.55 8.53 8.43 1matA1 ASN 95 HA -0.00 0.35 1.03 -0.75 4.76 5.39 1matA1 ASN 95 HB2 -0.10 0.03 -0.03 -0.04 2.88 2.74 1matA1 ASN 95 HB3 -0.04 -0.05 0.09 -0.04 2.79 2.74 1matA1 ASN 95 HD21 -0.12 -0.14 -0.40 -0.04 7.03 6.33 1matA1 ASN 95 HD22 -0.24 0.07 -0.36 -0.04 7.74 7.17 1matA1 ILE 96 H 0.13 0.64 0.28 -0.55 8.25 8.74 1matA1 ILE 96 HA 0.01 0.35 0.93 -0.75 4.18 4.72 1matA1 ILE 96 HB 0.22 -0.00 0.14 -0.04 1.89 2.20 1matA1 ILE 96 HG12 -0.09 0.00 -0.10 -0.04 1.49 1.26 1matA1 ILE 96 HG13 -0.03 -0.10 -0.53 -0.04 1.21 0.51 1matA1 ILE 96 HG23 -0.02 0.00 -0.13 -0.04 0.93 0.74 1matA1 ILE 96 HD13 -0.57 0.00 -0.15 -0.04 0.88 0.12 1matA1 ASP 97 H 0.00 0.35 0.10 -0.55 8.40 8.31 1matA1 ASP 97 HA 0.00 0.20 0.98 -0.75 4.63 5.05 1matA1 ASP 97 HB2 0.00 -0.01 -0.06 -0.04 2.71 2.61 1matA1 ASP 97 HB3 0.02 -0.11 0.04 -0.04 2.70 2.60 1matA1 VAL 98 H 0.00 0.89 0.37 -0.55 8.24 8.96 1matA1 VAL 98 HA -0.02 0.15 1.12 -0.75 4.13 4.63 1matA1 VAL 98 HB -0.01 0.07 0.05 -0.04 2.12 2.20 1matA1 VAL 98 HG13 -0.03 0.01 -0.14 -0.04 0.97 0.77 1matA1 VAL 98 HG23 -0.01 -0.00 -0.21 -0.04 0.95 0.69 1matA1 THR 99 H -0.06 0.27 0.18 -0.55 8.28 8.11 1matA1 THR 99 HA -0.07 0.35 0.87 -0.75 4.39 4.79 1matA1 THR 99 HB -0.33 -0.10 0.01 -0.04 4.32 3.87 1matA1 THR 99 HG23 -0.58 0.02 -0.12 -0.04 1.22 0.49 1matA1 VAL 100 H -0.09 0.64 0.39 -0.55 8.24 8.63 1matA1 VAL 100 HA -0.12 0.19 1.10 -0.75 4.13 4.54 1matA1 VAL 100 HB -0.04 -0.02 0.10 -0.04 2.12 2.13 1matA1 VAL 100 HG13 -0.03 0.02 -0.22 -0.04 0.97 0.69 1matA1 VAL 100 HG23 -0.02 -0.00 -0.17 -0.04 0.95 0.72 1matA1 ILE 101 H -0.14 0.81 0.36 -0.55 8.25 8.72 1matA1 ILE 101 HA -0.29 0.39 0.90 -0.75 4.18 4.42 1matA1 ILE 101 HB -0.17 -0.05 -0.03 -0.04 1.89 1.59 1matA1 ILE 101 HG12 -1.10 0.05 -0.25 -0.04 1.49 0.15 1matA1 ILE 101 HG13 -0.34 -0.12 -0.25 -0.04 1.21 0.46 1matA1 ILE 101 HG23 -0.29 -0.03 -0.31 -0.04 0.93 0.26 1matA1 ILE 101 HD13 -0.10 0.00 -0.16 -0.04 0.88 0.58 1matA1 LYS 102 H -0.05 0.62 0.12 -0.55 8.42 8.56 1matA1 LYS 102 HA -0.01 0.09 0.64 -0.75 4.32 4.29 1matA1 LYS 102 HB2 0.01 0.04 -0.04 -0.04 1.87 1.84 1matA1 LYS 102 HB3 0.03 -0.02 0.04 -0.04 1.79 1.80 1matA1 LYS 102 HG2 0.04 -0.04 -0.05 -0.04 1.46 1.37 1matA1 LYS 102 HG3 0.02 -0.08 0.17 -0.04 1.46 1.53 1matA1 LYS 102 HD2 0.03 0.02 -0.02 -0.04 1.69 1.68 1matA1 LYS 102 HD3 0.04 -0.05 -0.03 -0.04 1.68 1.59 1matA1 LYS 102 HE2 0.11 0.30 -0.02 -0.04 2.99 3.35 1matA1 LYS 102 HE3 0.08 -0.09 0.02 -0.04 2.99 2.97 1matA1 ASP 103 H 0.01 0.22 0.14 -0.55 8.40 8.22 1matA1 ASP 103 HA 0.03 0.05 0.36 -0.75 4.63 4.31 1matA1 ASP 103 HB2 0.11 0.07 0.12 -0.04 2.71 2.96 1matA1 ASP 103 HB3 0.08 -0.01 0.17 -0.04 2.70 2.90 1matA1 GLY 104 H -0.03 0.05 -0.28 -0.55 8.43 7.63 1matA1 GLY 104 HA2 -0.10 0.01 0.33 -0.51 4.01 3.74 1matA1 GLY 104 HA3 -0.18 0.13 0.58 -0.51 4.01 4.03 1matA1 PHE 105 H 0.20 0.37 -0.54 -0.55 8.34 7.82 1matA1 PHE 105 HA 0.16 0.26 0.74 -0.75 4.62 5.03 1matA1 PHE 105 HB2 0.01 0.07 -0.05 -0.04 3.15 3.15 1matA1 PHE 105 HB3 0.05 0.04 -0.12 -0.04 3.06 3.00 1matA1 PHE 105 HD2 0.05 0.07 -0.10 -0.04 7.28 7.26 1matA1 PHE 105 HE2 0.04 -0.03 0.03 -0.04 7.38 7.38 1matA1 PHE 105 HZ 0.03 -0.06 0.05 -0.04 7.32 7.29 1matA1 HIS 106 H 0.48 0.58 0.22 -0.55 8.41 9.15 1matA1 HIS 106 HA -0.01 0.45 1.00 -0.75 4.63 5.31 1matA1 HIS 106 HB2 0.07 -0.04 0.02 -0.04 3.26 3.27 1matA1 HIS 106 HB3 -0.07 -0.04 -0.16 -0.04 3.20 2.89 1matA1 HIS 106 HD2 -0.57 -0.05 -0.17 -0.04 6.97 6.13 1matA1 HIS 106 HE1 -0.00 0.24 -0.08 -0.04 7.75 7.85 1matA1 GLY 107 H 0.01 0.57 0.32 -0.55 8.43 8.78 1matA1 GLY 107 HA2 0.06 0.10 0.68 -0.51 4.01 4.34 1matA1 GLY 107 HA3 0.03 0.12 -0.08 -0.51 4.01 3.57 1matA1 ASP 108 H 0.05 0.23 0.06 -0.55 8.40 8.20 1matA1 ASP 108 HA 0.03 0.25 0.99 -0.75 4.63 5.15 1matA1 ASP 108 HB2 0.15 -0.01 -0.14 -0.04 2.71 2.67 1matA1 ASP 108 HB3 0.11 -0.03 0.03 -0.04 2.70 2.77 1matA1 THR 109 H 0.02 0.72 0.32 -0.55 8.28 8.80 1matA1 THR 109 HA -0.01 0.09 0.39 -0.75 4.39 4.11 1matA1 THR 109 HB 0.04 -0.01 -0.00 -0.04 4.32 4.31 1matA1 THR 109 HG23 0.01 -0.02 -0.30 -0.04 1.22 0.87 1matA1 SER 110 H -0.10 0.56 0.38 -0.55 8.46 8.75 1matA1 SER 110 HA -0.03 0.24 0.99 -0.75 4.49 4.93 1matA1 SER 110 HB2 -0.03 -0.01 0.13 -0.04 3.95 4.00 1matA1 SER 110 HB3 -0.01 -0.08 -0.37 -0.04 3.93 3.43 1matA1 LYS 111 H -0.09 0.56 0.41 -0.55 8.42 8.74 1matA1 LYS 111 HA -0.63 0.10 0.93 -0.75 4.32 3.97 1matA1 LYS 111 HB2 -0.08 0.05 0.02 -0.04 1.87 1.83 1matA1 LYS 111 HB3 -0.19 -0.03 -0.11 -0.04 1.79 1.42 1matA1 LYS 111 HG2 -0.65 0.11 -0.44 -0.04 1.46 0.45 1matA1 LYS 111 HG3 -0.17 -0.01 0.08 -0.04 1.46 1.31 1matA1 LYS 111 HD2 -0.28 -0.04 -0.08 -0.04 1.69 1.24 1matA1 LYS 111 HD3 -0.95 -0.02 -0.15 -0.04 1.68 0.51 1matA1 LYS 111 HE2 -1.33 -0.02 -0.10 -0.04 2.99 1.50 1matA1 LYS 111 HE3 -0.42 0.11 0.01 -0.04 2.99 2.65 1matA1 MET 112 H -1.27 0.13 0.24 -0.55 8.47 7.02 1matA1 MET 112 HA -0.18 0.28 0.80 -0.75 4.52 4.66 1matA1 MET 112 HB2 -1.01 -0.02 0.14 -0.04 2.15 1.21 1matA1 MET 112 HB3 -0.17 -0.05 -0.24 -0.04 2.03 1.54 1matA1 MET 112 HG2 -0.12 -0.08 -0.06 -0.04 2.63 2.33 1matA1 MET 112 HG3 -0.09 -0.01 -0.16 -0.04 2.56 2.25 1matA1 MET 112 HE3 -0.06 0.01 -0.25 -0.04 2.10 1.76 1matA1 PHE 113 H 0.20 0.81 0.38 -0.55 8.34 9.17 1matA1 PHE 113 HA -0.02 0.19 1.03 -0.75 4.62 5.06 1matA1 PHE 113 HB2 -0.03 -0.10 -0.02 -0.04 3.15 2.95 1matA1 PHE 113 HB3 -0.01 0.10 0.02 -0.04 3.06 3.12 1matA1 PHE 113 HD2 -0.04 0.09 -0.04 -0.04 7.28 7.25 1matA1 PHE 113 HE2 -0.04 0.01 -0.04 -0.04 7.38 7.27 1matA1 PHE 113 HZ -0.04 0.03 -0.05 -0.04 7.32 7.22 1matA1 ILE 114 H 0.11 0.21 0.19 -0.55 8.25 8.21 1matA1 ILE 114 HA 0.06 0.22 0.97 -0.75 4.18 4.67 1matA1 ILE 114 HB 0.04 0.02 0.05 -0.04 1.89 1.96 1matA1 ILE 114 HG12 0.04 0.01 -0.39 -0.04 1.49 1.11 1matA1 ILE 114 HG13 0.04 0.07 -0.03 -0.04 1.21 1.26 1matA1 ILE 114 HG23 0.03 -0.01 -0.00 -0.04 0.93 0.90 1matA1 ILE 114 HD13 0.03 -0.01 -0.08 -0.04 0.88 0.79 1matA1 VAL 115 H 0.03 0.25 0.22 -0.55 8.24 8.20 1matA1 VAL 115 HA 0.04 0.44 1.42 -0.75 4.13 5.27 1matA1 VAL 115 HB 0.02 0.07 -0.20 -0.04 2.12 1.97 1matA1 VAL 115 HG13 0.01 -0.04 -0.12 -0.04 0.97 0.78 1matA1 VAL 115 HG23 0.01 0.06 -0.13 -0.04 0.95 0.85 1matA1 GLY 116 H 0.02 0.27 0.20 -0.55 8.43 8.37 1matA1 GLY 116 HA2 0.01 0.07 0.35 -0.51 4.01 3.94 1matA1 GLY 116 HA3 0.01 0.07 0.44 -0.51 4.01 4.02 1matA1 LYS 117 H 0.02 0.01 -0.31 -0.55 8.42 7.58 1matA1 LYS 117 HA 0.02 -0.01 0.40 -0.75 4.32 3.97 1matA1 PRO 118 HA 0.02 -0.10 0.29 -0.51 4.44 4.14 1matA1 PRO 118 HB2 0.02 0.11 0.02 -0.04 2.28 2.39 1matA1 PRO 118 HB3 0.03 -0.08 0.20 -0.04 2.02 2.13 1matA1 PRO 118 HG2 0.02 0.08 0.07 -0.04 2.03 2.16 1matA1 PRO 118 HG3 0.03 0.03 0.08 -0.04 2.03 2.12 1matA1 PRO 118 HD2 0.02 0.15 0.17 -0.04 3.68 3.97 1matA1 PRO 118 HD3 0.02 0.02 0.08 -0.04 3.65 3.74 1matA1 THR 119 H 0.02 -0.00 0.23 -0.55 8.28 7.98 1matA1 THR 119 HA 0.02 0.25 0.73 -0.75 4.39 4.63 1matA1 THR 119 HG23 0.02 -0.25 -0.06 -0.04 1.22 0.89 1matA1 ILE 120 H 0.02 0.18 0.15 -0.55 8.25 8.05 1matA1 ILE 120 HA 0.03 0.29 1.01 -0.75 4.18 4.75 1matA1 ILE 120 HB 0.02 -0.01 0.17 -0.04 1.89 2.04 1matA1 ILE 120 HG23 0.03 0.02 -0.06 -0.04 0.93 0.87 1matA1 MET 121 H 0.03 0.11 0.10 -0.55 8.47 8.17 1matA1 MET 121 HA 0.08 0.13 0.26 -0.75 4.52 4.23 1matA1 MET 121 HB2 0.04 -0.01 0.18 -0.04 2.15 2.31 1matA1 MET 121 HB3 0.04 0.02 0.02 -0.04 2.03 2.07 1matA1 MET 121 HG2 0.07 0.05 0.08 -0.04 2.63 2.79 1matA1 MET 121 HG3 0.08 0.01 0.05 -0.04 2.56 2.65 1matA1 MET 121 HE3 0.35 0.04 0.05 -0.04 2.10 2.50 1matA1 GLY 122 H 0.03 -0.08 -0.62 -0.55 8.43 7.21 1matA1 GLY 122 HA2 0.01 0.07 0.28 -0.51 4.01 3.86 1matA1 GLY 122 HA3 0.02 -0.04 0.24 -0.51 4.01 3.72 1matA1 GLU 123 H 0.03 0.25 -0.01 -0.55 8.60 8.32 1matA1 GLU 123 HA 0.04 -0.06 0.25 -0.75 4.29 3.77 1matA1 ARG 124 H 0.06 0.49 -0.42 -0.55 8.46 8.04 1matA1 ARG 124 HA 0.07 0.03 0.41 -0.75 4.34 4.10 1matA1 ARG 124 HB2 0.09 -0.05 -0.03 -0.04 1.90 1.87 1matA1 ARG 124 HB3 0.19 0.02 0.07 -0.04 1.80 2.04 1matA1 ARG 124 HG2 0.14 0.00 -0.18 -0.04 1.67 1.60 1matA1 ARG 124 HG3 0.06 -0.03 -0.02 -0.04 1.67 1.64 1matA1 ARG 124 HD2 0.02 -0.04 -0.03 -0.04 3.22 3.12 1matA1 ARG 124 HD3 0.12 -0.03 -0.03 -0.04 3.22 3.25 1matA1 LEU 125 H 0.09 0.54 0.10 -0.55 8.37 8.54 1matA1 LEU 125 HA -0.03 0.06 0.38 -0.75 4.35 4.00 1matA1 LEU 125 HB2 -0.17 0.01 0.11 -0.04 1.64 1.55 1matA1 LEU 125 HB3 -0.05 0.14 0.21 -0.04 1.64 1.90 1matA1 LEU 125 HG -0.12 -0.03 -0.36 -0.04 1.64 1.09 1matA1 LEU 125 HD13 -0.55 0.04 -0.26 -0.04 0.93 0.12 1matA1 LEU 125 HD23 -0.14 -0.03 -0.22 -0.04 0.89 0.47 1matA1 CYS 126 H 0.02 0.43 -0.13 -0.55 8.50 8.28 1matA1 CYS 126 HA 0.12 -0.00 0.25 -0.75 4.58 4.19 1matA1 CYS 126 HB2 0.06 0.07 -0.03 -0.04 2.97 3.03 1matA1 CYS 126 HB3 0.13 0.02 -0.14 -0.04 2.97 2.94 1matA1 ARG 127 H 0.06 0.48 -0.36 -0.55 8.46 8.09 1matA1 ARG 127 HA -0.02 -0.04 0.31 -0.75 4.34 3.83 1matA1 ARG 127 HB2 0.04 0.04 0.18 -0.04 1.90 2.12 1matA1 ARG 127 HB3 0.06 0.22 0.26 -0.04 1.80 2.30 1matA1 ARG 127 HG2 0.04 -0.04 -0.06 -0.04 1.67 1.57 1matA1 ARG 127 HG3 0.02 -0.05 0.05 -0.04 1.67 1.64 1matA1 ARG 127 HD2 0.04 -0.04 -0.01 -0.04 3.22 3.16 1matA1 ARG 127 HD3 0.04 -0.00 -0.01 -0.04 3.22 3.21 1matA1 ILE 128 H 0.10 0.63 -0.10 -0.55 8.25 8.33 1matA1 ILE 128 HA 0.21 -0.03 0.31 -0.75 4.18 3.91 1matA1 ILE 128 HB 0.22 0.14 0.17 -0.04 1.89 2.37 1matA1 ILE 128 HG12 0.18 0.26 -0.05 -0.04 1.49 1.84 1matA1 ILE 128 HG13 0.17 -0.01 -0.07 -0.04 1.21 1.26 1matA1 ILE 128 HG23 0.24 -0.01 -0.20 -0.04 0.93 0.92 1matA1 ILE 128 HD13 0.05 -0.04 -0.09 -0.04 0.88 0.76 1matA1 THR 129 H 0.07 0.78 -0.16 -0.55 8.28 8.42 1matA1 THR 129 HA 0.07 -0.01 0.32 -0.75 4.39 4.03 1matA1 THR 129 HB 0.19 0.03 -0.04 -0.04 4.32 4.46 1matA1 THR 129 HG23 0.05 -0.04 -0.35 -0.04 1.22 0.84 1matA1 GLN 130 H -0.16 0.75 -0.06 -0.55 8.47 8.45 1matA1 GLN 130 HA -0.70 -0.03 0.31 -0.75 4.36 3.19 1matA1 GLN 130 HB2 -0.95 0.04 0.08 -0.04 2.15 1.28 1matA1 GLN 130 HB3 -0.46 0.11 0.11 -0.04 2.02 1.74 1matA1 GLN 130 HG2 -1.43 -0.04 -0.08 -0.04 2.40 0.81 1matA1 GLN 130 HG3 -1.28 -0.04 0.04 -0.04 2.39 1.06 1matA1 GLN 130 HE21 -0.12 0.06 0.00 -0.04 6.97 6.87 1matA1 GLN 130 HE22 -0.43 -0.03 -0.00 -0.04 7.69 7.19 1matA1 GLU 131 H -0.08 0.62 -0.15 -0.55 8.60 8.44 1matA1 GLU 131 HA -0.14 -0.04 0.29 -0.75 4.29 3.65 1matA1 GLU 131 HB2 0.26 0.11 0.14 -0.04 2.09 2.55 1matA1 GLU 131 HB3 -0.13 -0.05 -0.02 -0.04 1.99 1.75 1matA1 GLU 131 HG2 0.07 -0.04 0.02 -0.04 2.34 2.34 1matA1 GLU 131 HG3 0.01 -0.04 0.02 -0.04 2.34 2.30 1matA1 SER 132 H 0.07 0.68 -0.16 -0.55 8.46 8.51 1matA1 SER 132 HA -0.40 -0.03 0.33 -0.75 4.49 3.65 1matA1 SER 132 HB2 0.19 -0.06 0.13 -0.04 3.95 4.17 1matA1 SER 132 HB3 0.33 0.15 0.13 -0.04 3.93 4.51 1matA1 LEU 133 H -0.13 0.53 -0.34 -0.55 8.37 7.89 1matA1 LEU 133 HA 0.00 0.01 0.54 -0.75 4.35 4.14 1matA1 LEU 133 HB2 -0.03 -0.01 0.00 -0.04 1.64 1.56 1matA1 LEU 133 HB3 -0.18 0.14 0.12 -0.04 1.64 1.68 1matA1 LEU 133 HG 0.09 0.01 -0.33 -0.04 1.64 1.36 1matA1 LEU 133 HD13 0.12 -0.03 -0.06 -0.04 0.93 0.92 1matA1 LEU 133 HD23 -0.01 0.03 -0.25 -0.04 0.89 0.62 1matA1 TYR 134 H -0.08 0.61 0.04 -0.55 8.29 8.31 1matA1 TYR 134 HA -0.04 0.00 0.42 -0.75 4.56 4.19 1matA1 TYR 134 HB2 -0.11 0.12 0.21 -0.04 3.06 3.24 1matA1 TYR 134 HB3 -0.08 -0.00 -0.01 -0.04 2.98 2.85 1matA1 TYR 134 HD2 -0.05 -0.00 -0.09 -0.04 7.15 6.97 1matA1 TYR 134 HE2 -0.02 -0.01 -0.05 -0.04 6.85 6.73 1matA1 LEU 135 H -0.04 0.72 -0.09 -0.55 8.37 8.42 1matA1 LEU 135 HA -0.07 -0.01 0.31 -0.75 4.35 3.84 1matA1 LEU 135 HB2 -0.40 0.05 0.03 -0.04 1.64 1.28 1matA1 LEU 135 HB3 -0.22 0.24 0.03 -0.04 1.64 1.65 1matA1 LEU 135 HG -0.15 -0.05 -0.02 -0.04 1.64 1.37 1matA1 LEU 135 HD13 -0.56 -0.01 -0.07 -0.04 0.93 0.25 1matA1 LEU 135 HD23 -0.05 -0.01 -0.40 -0.04 0.89 0.39 1matA1 ALA 136 H 0.01 0.36 -0.57 -0.55 8.40 7.66 1matA1 ALA 136 HA 0.03 0.07 0.63 -0.75 4.34 4.32 1matA1 ALA 136 HB3 0.07 0.02 0.07 -0.04 1.41 1.52 1matA1 LEU 137 H 0.06 0.40 -0.15 -0.55 8.37 8.14 1matA1 LEU 137 HA 0.04 -0.04 0.33 -0.75 4.35 3.92 1matA1 LEU 137 HB2 0.06 0.31 0.34 -0.04 1.64 2.31 1matA1 LEU 137 HB3 -0.01 -0.05 -0.00 -0.04 1.64 1.54 1matA1 LEU 137 HG 0.13 0.40 0.05 -0.04 1.64 2.18 1matA1 LEU 137 HD13 0.18 -0.04 -0.09 -0.04 0.93 0.94 1matA1 LEU 137 HD23 0.04 -0.04 -0.06 -0.04 0.89 0.79 1matA1 ARG 138 H 0.02 0.55 -0.25 -0.55 8.46 8.23 1matA1 ARG 138 HA 0.08 0.04 0.27 -0.75 4.34 3.96 1matA1 ARG 138 HB2 0.03 0.09 -0.07 -0.04 1.90 1.91 1matA1 ARG 138 HB3 0.07 -0.04 -0.03 -0.04 1.80 1.75 1matA1 ARG 138 HG2 -0.03 -0.05 -0.05 -0.04 1.67 1.50 1matA1 ARG 138 HG3 -0.01 0.26 -0.02 -0.04 1.67 1.86 1matA1 ARG 138 HD2 -0.01 -0.01 -0.05 -0.04 3.22 3.11 1matA1 ARG 138 HD3 -0.05 -0.03 -0.03 -0.04 3.22 3.06 1matA1 MET 139 H 0.04 0.26 -0.51 -0.55 8.47 7.71 1matA1 MET 139 HA -0.00 0.08 0.50 -0.75 4.52 4.35 1matA1 MET 139 HB2 0.02 0.04 0.02 -0.04 2.15 2.19 1matA1 MET 139 HB3 -0.00 -0.11 0.01 -0.04 2.03 1.88 1matA1 MET 139 HG2 0.01 -0.05 -0.04 -0.04 2.63 2.52 1matA1 MET 139 HG3 0.01 0.32 0.12 -0.04 2.56 2.98 1matA1 MET 139 HE3 0.01 -0.01 -0.14 -0.04 2.10 1.91 1matA1 VAL 140 H 0.04 0.40 -0.33 -0.55 8.24 7.79 1matA1 VAL 140 HA 0.03 -0.13 0.23 -0.75 4.13 3.51 1matA1 VAL 140 HB 0.03 0.19 0.07 -0.04 2.12 2.37 1matA1 VAL 140 HG13 0.04 -0.04 -0.37 -0.04 0.97 0.56 1matA1 VAL 140 HG23 0.11 0.05 -0.08 -0.04 0.95 0.99 1matA1 LYS 141 H -0.03 0.22 0.24 -0.55 8.42 8.30 1matA1 LYS 141 HA -0.03 0.09 0.55 -0.75 4.32 4.18 1matA1 LYS 141 HB2 -0.15 -0.06 -0.04 -0.04 1.87 1.58 1matA1 LYS 141 HB3 -0.42 0.16 -0.45 -0.04 1.79 1.05 1matA1 LYS 141 HG2 -0.19 0.05 -0.08 -0.04 1.46 1.20 1matA1 LYS 141 HG3 -0.11 0.14 -0.33 -0.04 1.46 1.12 1matA1 LYS 141 HD2 -0.28 -0.01 -0.07 -0.04 1.69 1.29 1matA1 LYS 141 HD3 -0.35 0.00 -0.07 -0.04 1.68 1.22 1matA1 LYS 141 HE2 -0.08 -0.03 -0.08 -0.04 2.99 2.76 1matA1 LYS 141 HE3 -0.06 0.01 -0.02 -0.04 2.99 2.87 1matA1 PRO 142 HA 0.01 -0.03 0.38 -0.51 4.44 4.29 1matA1 PRO 142 HB2 -0.00 0.04 -0.04 -0.04 2.28 2.23 1matA1 PRO 142 HB3 0.01 -0.02 -0.02 -0.04 2.02 1.95 1matA1 PRO 142 HG2 0.00 0.13 -0.03 -0.04 2.03 2.09 1matA1 PRO 142 HG3 0.01 0.18 0.01 -0.04 2.03 2.19 1matA1 PRO 142 HD2 -0.01 0.03 0.06 -0.04 3.68 3.72 1matA1 PRO 142 HD3 0.01 0.18 0.09 -0.04 3.65 3.89 1matA1 GLY 143 H -0.00 0.41 0.17 -0.55 8.43 8.46 1matA1 GLY 143 HA2 -0.01 0.00 0.33 -0.51 4.01 3.83 1matA1 GLY 143 HA3 -0.01 0.13 0.53 -0.51 4.01 4.15 1matA1 ILE 144 H -0.02 0.28 -0.34 -0.55 8.25 7.62 1matA1 ILE 144 HA -0.02 0.12 0.73 -0.75 4.18 4.25 1matA1 ILE 144 HB -0.02 0.20 0.08 -0.04 1.89 2.11 1matA1 ILE 144 HG23 -0.01 -0.07 -0.34 -0.04 0.93 0.46 1matA1 ASN 145 H -0.02 0.17 0.20 -0.55 8.53 8.33 1matA1 ASN 145 HA -0.03 0.37 0.83 -0.75 4.76 5.18 1matA1 ASN 145 HB2 -0.02 0.12 0.14 -0.04 2.88 3.08 1matA1 ASN 145 HB3 -0.02 -0.12 0.16 -0.04 2.79 2.77 1matA1 ASN 145 HD21 -0.02 0.02 -0.08 -0.04 7.03 6.91 1matA1 ASN 145 HD22 -0.02 0.09 -0.10 -0.04 7.74 7.67 1matA1 LEU 146 H -0.06 0.95 0.46 -0.55 8.37 9.17 1matA1 LEU 146 HA -0.07 0.11 0.38 -0.75 4.35 4.02 1matA1 LEU 146 HB2 -0.15 0.09 0.14 -0.04 1.64 1.67 1matA1 LEU 146 HB3 -0.12 -0.15 0.17 -0.04 1.64 1.50 1matA1 LEU 146 HG -0.17 -0.04 0.01 -0.04 1.64 1.40 1matA1 LEU 146 HD13 -0.30 0.01 -0.00 -0.04 0.93 0.59 1matA1 LEU 146 HD23 -0.30 0.01 -0.06 -0.04 0.89 0.51 1matA1 ARG 147 H -0.05 -0.01 -0.55 -0.55 8.46 7.30 1matA1 ARG 147 HA -0.06 0.14 0.56 -0.75 4.34 4.23 1matA1 ARG 147 HB2 -0.04 -0.03 -0.13 -0.04 1.90 1.66 1matA1 ARG 147 HB3 -0.02 0.01 -0.03 -0.04 1.80 1.71 1matA1 ARG 147 HG2 -0.00 -0.01 -0.26 -0.04 1.67 1.36 1matA1 ARG 147 HG3 -0.02 -0.08 0.13 -0.04 1.67 1.66 1matA1 ARG 147 HD2 -0.01 0.25 0.05 -0.04 3.22 3.47 1matA1 ARG 147 HD3 -0.01 0.04 -0.04 -0.04 3.22 3.16 1matA1 GLU 148 H -0.01 0.55 -0.06 -0.55 8.60 8.52 1matA1 GLU 148 HA 0.01 0.05 0.56 -0.75 4.29 4.16 1matA1 GLU 148 HB2 0.00 0.09 0.02 -0.04 2.09 2.17 1matA1 GLU 148 HB3 0.01 -0.00 0.12 -0.04 1.99 2.07 1matA1 GLU 148 HG2 -0.00 -0.01 0.03 -0.04 2.34 2.31 1matA1 GLU 148 HG3 -0.01 -0.02 0.16 -0.04 2.34 2.44 1matA1 ILE 149 H -0.01 0.21 -0.56 -0.55 8.25 7.34 1matA1 ILE 149 HA 0.03 0.14 0.58 -0.75 4.18 4.17 1matA1 ILE 149 HB 0.01 0.13 0.08 -0.04 1.89 2.06 1matA1 ILE 149 HG12 0.03 0.05 -0.08 -0.04 1.49 1.45 1matA1 ILE 149 HG13 0.01 -0.10 -0.20 -0.04 1.21 0.88 1matA1 ILE 149 HG23 0.07 0.00 -0.08 -0.04 0.93 0.88 1matA1 ILE 149 HD13 0.04 0.02 -0.18 -0.04 0.88 0.72 1matA1 GLY 150 H -0.01 0.28 -0.09 -0.55 8.43 8.06 1matA1 GLY 150 HA2 0.06 0.01 0.33 -0.51 4.01 3.90 1matA1 GLY 150 HA3 -0.03 0.31 0.24 -0.51 4.01 4.01 1matA1 ALA 151 H 0.03 0.39 -0.26 -0.55 8.40 8.02 1matA1 ALA 151 HA 0.09 -0.06 0.35 -0.75 4.34 3.96 1matA1 ALA 151 HB3 0.04 0.04 0.04 -0.04 1.41 1.49 1matA1 ALA 152 H 0.05 0.34 -0.51 -0.55 8.40 7.74 1matA1 ALA 152 HA 0.08 -0.03 0.32 -0.75 4.34 3.95 1matA1 ALA 152 HB3 0.04 0.08 0.10 -0.04 1.41 1.58 1matA1 ILE 153 H 0.09 0.41 -0.19 -0.55 8.25 8.02 1matA1 ILE 153 HA 0.11 0.04 0.41 -0.75 4.18 3.99 1matA1 ILE 153 HB 0.15 0.14 0.13 -0.04 1.89 2.27 1matA1 ILE 153 HG12 0.06 0.11 0.03 -0.04 1.49 1.65 1matA1 ILE 153 HG13 0.09 0.32 0.10 -0.04 1.21 1.69 1matA1 ILE 153 HG23 0.12 -0.04 -0.10 -0.04 0.93 0.87 1matA1 ILE 153 HD13 0.17 -0.05 -0.05 -0.04 0.88 0.92 1matA1 GLN 154 H 0.13 0.45 -0.36 -0.55 8.47 8.15 1matA1 GLN 154 HA 0.14 -0.03 0.39 -0.75 4.36 4.10 1matA1 GLN 154 HB2 0.16 0.12 0.24 -0.04 2.15 2.63 1matA1 GLN 154 HB3 0.11 0.35 0.31 -0.04 2.02 2.76 1matA1 GLN 154 HG2 0.09 0.01 -0.21 -0.04 2.40 2.25 1matA1 GLN 154 HG3 0.11 -0.05 0.06 -0.04 2.39 2.46 1matA1 GLN 154 HE21 0.05 -0.02 0.05 -0.04 6.97 7.01 1matA1 GLN 154 HE22 0.06 0.02 0.04 -0.04 7.69 7.76 1matA1 LYS 155 H 0.11 0.82 -0.01 -0.55 8.42 8.79 1matA1 LYS 155 HA 0.07 -0.05 0.36 -0.75 4.32 3.95 1matA1 LYS 155 HB2 0.11 0.12 0.13 -0.04 1.87 2.18 1matA1 LYS 155 HB3 0.10 -0.01 -0.09 -0.04 1.79 1.74 1matA1 LYS 155 HG2 0.06 -0.05 0.02 -0.04 1.46 1.44 1matA1 LYS 155 HG3 0.07 0.05 -0.03 -0.04 1.46 1.52 1matA1 PHE 156 H 0.26 0.51 -0.13 -0.55 8.34 8.43 1matA1 PHE 156 HA 0.03 -0.02 0.42 -0.75 4.62 4.29 1matA1 PHE 156 HB2 0.04 0.08 0.14 -0.04 3.15 3.37 1matA1 PHE 156 HB3 0.05 0.10 0.22 -0.04 3.06 3.39 1matA1 PHE 156 HD2 0.04 0.00 -0.02 -0.04 7.28 7.26 1matA1 PHE 156 HE2 0.03 0.05 -0.01 -0.04 7.38 7.41 1matA1 PHE 156 HZ 0.02 -0.03 -0.06 -0.04 7.32 7.21 1matA1 VAL 157 H 0.26 0.69 -0.08 -0.55 8.24 8.55 1matA1 VAL 157 HA 0.02 -0.04 0.16 -0.75 4.13 3.52 1matA1 VAL 157 HB 0.15 0.03 -0.01 -0.04 2.12 2.26 1matA1 VAL 157 HG13 0.20 -0.04 -0.25 -0.04 0.97 0.84 1matA1 VAL 157 HG23 0.30 0.07 0.03 -0.04 0.95 1.31 1matA1 GLU 158 H 0.06 0.65 -0.02 -0.55 8.60 8.75 1matA1 GLU 158 HA 0.05 0.34 0.76 -0.75 4.29 4.68 1matA1 GLU 158 HB2 0.04 0.10 0.19 -0.04 2.09 2.38 1matA1 GLU 158 HB3 0.02 -0.10 0.12 -0.04 1.99 1.99 1matA1 GLU 158 HG2 0.05 0.15 0.24 -0.04 2.34 2.75 1matA1 GLU 158 HG3 0.08 -0.02 0.14 -0.04 2.34 2.50 1matA1 ALA 159 H -0.04 0.62 -0.01 -0.55 8.40 8.42 1matA1 ALA 159 HA -0.07 -0.06 0.39 -0.75 4.34 3.84 1matA1 ALA 159 HB3 -0.10 0.11 0.20 -0.04 1.41 1.57 1matA1 GLU 160 H -0.18 0.34 -0.87 -0.55 8.60 7.35 1matA1 GLU 160 HA -0.30 0.13 0.85 -0.75 4.29 4.21 1matA1 GLU 160 HB2 -0.39 0.12 -0.02 -0.04 2.09 1.75 1matA1 GLU 160 HB3 -0.59 -0.09 0.09 -0.04 1.99 1.36 1matA1 GLU 160 HG2 -0.37 0.03 -0.36 -0.04 2.34 1.60 1matA1 GLU 160 HG3 -0.34 -0.05 -0.12 -0.04 2.34 1.78 1matA1 GLY 161 H -0.17 0.84 -0.01 -0.55 8.43 8.54 1matA1 GLY 161 HA2 -0.08 -0.02 0.43 -0.51 4.01 3.83 1matA1 GLY 161 HA3 -0.19 -0.03 0.63 -0.51 4.01 3.91 1matA1 PHE 162 H 0.03 0.18 0.30 -0.55 8.34 8.29 1matA1 PHE 162 HA -0.00 0.46 1.05 -0.75 4.62 5.37 1matA1 PHE 162 HB2 -0.02 0.31 -0.04 -0.04 3.15 3.36 1matA1 PHE 162 HB3 0.01 -0.02 -0.03 -0.04 3.06 2.98 1matA1 PHE 162 HD2 -0.02 0.35 0.15 -0.04 7.28 7.72 1matA1 PHE 162 HE2 -0.01 -0.10 -0.00 -0.04 7.38 7.22 1matA1 PHE 162 HZ -0.01 -0.14 -0.02 -0.04 7.32 7.11 1matA1 SER 163 H 0.14 0.51 0.07 -0.55 8.46 8.63 1matA1 SER 163 HA 0.09 0.20 1.22 -0.75 4.49 5.25 1matA1 SER 163 HB2 0.06 0.23 0.03 -0.04 3.95 4.24 1matA1 SER 163 HB3 0.04 -0.19 -0.17 -0.04 3.93 3.58 1matA1 VAL 164 H 0.08 0.16 0.16 -0.55 8.24 8.08 1matA1 VAL 164 HA 0.08 0.20 0.79 -0.75 4.13 4.45 1matA1 VAL 164 HB 0.13 0.04 0.03 -0.04 2.12 2.28 1matA1 VAL 164 HG13 0.11 -0.01 0.10 -0.04 0.97 1.13 1matA1 VAL 164 HG23 0.23 0.08 -0.17 -0.04 0.95 1.05 1matA1 VAL 165 H 0.11 0.45 0.25 -0.55 8.24 8.50 1matA1 VAL 165 HA 0.08 0.08 0.69 -0.75 4.13 4.22 1matA1 VAL 165 HB 0.13 0.06 0.15 -0.04 2.12 2.42 1matA1 VAL 165 HG13 0.16 -0.04 -0.11 -0.04 0.97 0.95 1matA1 VAL 165 HG23 0.05 0.03 -0.15 -0.04 0.95 0.84 1matA1 ARG 166 H 0.04 0.18 0.22 -0.55 8.46 8.35 1matA1 ARG 166 HA 0.44 0.23 0.78 -0.75 4.34 5.04 1matA1 ARG 166 HB2 -0.08 0.00 -0.05 -0.04 1.90 1.74 1matA1 ARG 166 HB3 -0.44 -0.01 0.05 -0.04 1.80 1.37 1matA1 ARG 166 HG2 -0.08 -0.01 0.14 -0.04 1.67 1.68 1matA1 ARG 166 HG3 -0.23 -0.02 0.04 -0.04 1.67 1.42 1matA1 ARG 166 HD2 -0.77 -0.03 -0.03 -0.04 3.22 2.36 1matA1 ARG 166 HD3 -0.82 -0.02 -0.16 -0.04 3.22 2.17 1matA1 GLU 167 H 0.06 -0.01 -0.03 -0.55 8.60 8.07 1matA1 GLU 167 HA -0.10 0.11 0.42 -0.75 4.29 3.97 1matA1 GLU 167 HB2 -0.31 -0.00 0.00 -0.04 2.09 1.74 1matA1 GLU 167 HB3 -0.27 0.04 0.05 -0.04 1.99 1.76 1matA1 TYR 168 H 0.22 -0.01 -0.26 -0.55 8.29 7.69 1matA1 TYR 168 HA 0.08 0.22 0.74 -0.75 4.56 4.86 1matA1 TYR 168 HB2 0.09 -0.03 -0.08 -0.04 3.06 3.00 1matA1 TYR 168 HB3 0.10 0.04 0.03 -0.04 2.98 3.11 1matA1 TYR 168 HD2 0.06 -0.00 -0.11 -0.04 7.15 7.06 1matA1 TYR 168 HE2 0.09 0.00 -0.14 -0.04 6.85 6.76 1matA1 CYS 169 H 0.28 0.31 0.16 -0.55 8.50 8.70 1matA1 CYS 169 HA 0.16 0.03 0.47 -0.75 4.58 4.48 1matA1 CYS 169 HB2 -0.15 0.04 -0.05 -0.04 2.97 2.77 1matA1 CYS 169 HB3 0.03 0.18 -0.66 -0.04 2.97 2.48 1matA1 GLY 170 H -0.19 0.64 0.32 -0.55 8.43 8.66 1matA1 GLY 170 HA2 0.26 0.10 0.62 -0.51 4.01 4.48 1matA1 GLY 170 HA3 0.10 0.06 0.27 -0.51 4.01 3.93 1matA1 HIS 171 H -0.31 0.14 0.23 -0.55 8.41 7.93 1matA1 HIS 171 HA 0.01 0.36 1.10 -0.75 4.63 5.35 1matA1 HIS 171 HB2 0.01 0.18 0.07 -0.04 3.26 3.48 1matA1 HIS 171 HB3 0.05 -0.03 -0.29 -0.04 3.20 2.89 1matA1 HIS 171 HD2 0.01 0.03 0.00 -0.04 6.97 6.97 1matA1 HIS 171 HE1 -0.03 -0.05 -0.00 -0.04 7.75 7.63 1matA1 GLY 172 H 0.10 0.50 0.06 -0.55 8.43 8.54 1matA1 GLY 172 HA2 0.19 0.09 0.66 -0.51 4.01 4.44 1matA1 GLY 172 HA3 0.11 0.19 -0.14 -0.51 4.01 3.66 1matA1 ILE 173 H 0.11 0.52 0.27 -0.55 8.25 8.61 1matA1 ILE 173 HA 0.14 0.27 0.56 -0.75 4.18 4.40 1matA1 ILE 173 HB 0.09 0.23 -0.18 -0.04 1.89 1.98 1matA1 ILE 173 HG12 0.14 -0.02 -0.08 -0.04 1.49 1.49 1matA1 ILE 173 HG13 0.10 0.12 0.16 -0.04 1.21 1.54 1matA1 ILE 173 HG23 0.02 -0.05 -0.21 -0.04 0.93 0.64 1matA1 ILE 173 HD13 0.18 -0.05 -0.18 -0.04 0.88 0.79 1matA1 GLY 174 H 0.08 0.49 -0.02 -0.55 8.43 8.44 1matA1 GLY 174 HA2 0.32 0.08 0.39 -0.51 4.01 4.29 1matA1 GLY 174 HA3 0.26 0.02 0.61 -0.51 4.01 4.39 1matA1 ARG 175 H 0.13 0.13 0.12 -0.55 8.46 8.29 1matA1 ARG 175 HA -0.25 0.36 0.64 -0.75 4.34 4.34 1matA1 ARG 175 HB2 -0.12 -0.06 0.15 -0.04 1.90 1.82 1matA1 ARG 175 HB3 -0.15 0.02 0.04 -0.04 1.80 1.68 1matA1 ARG 175 HG2 -1.07 0.19 -0.09 -0.04 1.67 0.66 1matA1 ARG 175 HG3 -1.36 -0.08 -0.00 -0.04 1.67 0.18 1matA1 ARG 175 HD2 -0.20 -0.04 0.02 -0.04 3.22 2.96 1matA1 ARG 175 HD3 -0.20 0.01 0.03 -0.04 3.22 3.01 1matA1 GLY 176 H 0.03 0.03 -0.17 -0.55 8.43 7.77 1matA1 GLY 176 HA2 0.02 0.14 0.66 -0.51 4.01 4.32 1matA1 GLY 176 HA3 0.04 0.05 0.10 -0.51 4.01 3.68 1matA1 PHE 177 H -0.05 0.17 0.02 -0.55 8.34 7.93 1matA1 PHE 177 HA -0.66 0.04 0.37 -0.75 4.62 3.62 1matA1 PHE 177 HB2 -0.27 0.03 0.06 -0.04 3.15 2.93 1matA1 PHE 177 HB3 -0.08 -0.04 0.09 -0.04 3.06 2.99 1matA1 PHE 177 HD2 -0.59 0.05 -0.04 -0.04 7.28 6.66 1matA1 PHE 177 HE2 -0.37 0.02 -0.15 -0.04 7.38 6.84 1matA1 PHE 177 HZ -0.15 -0.03 -0.15 -0.04 7.32 6.95 1matA1 HIS 178 H 0.16 0.06 -0.17 -0.55 8.41 7.92 1matA1 HIS 178 HA 0.03 0.43 1.11 -0.75 4.63 5.44 1matA1 HIS 178 HB2 -0.13 -0.08 0.11 -0.04 3.26 3.13 1matA1 HIS 178 HB3 -0.15 0.06 -0.03 -0.04 3.20 3.05 1matA1 HIS 178 HD2 -0.44 0.03 -0.10 -0.04 6.97 6.42 1matA1 HIS 178 HE1 -3.19 -0.01 -0.14 -0.04 7.75 4.36 1matA1 GLU 179 H 0.19 0.80 -0.34 -0.55 8.60 8.70 1matA1 GLU 179 HA 0.09 0.24 1.02 -0.75 4.29 4.89 1matA1 GLU 179 HB2 0.09 0.17 0.01 -0.04 2.09 2.32 1matA1 GLU 179 HB3 0.07 -0.02 0.13 -0.04 1.99 2.14 1matA1 GLU 179 HG2 0.07 -0.10 -0.18 -0.04 2.34 2.09 1matA1 GLU 179 HG3 0.09 0.20 -0.40 -0.04 2.34 2.19 1matA1 GLU 180 H 0.06 0.20 0.13 -0.55 8.60 8.44 1matA1 GLU 180 HA 0.03 0.03 0.64 -0.75 4.29 4.24 1matA1 GLU 180 HB2 0.03 0.13 0.01 -0.04 2.09 2.22 1matA1 GLU 180 HB3 0.02 -0.04 -0.17 -0.04 1.99 1.76 1matA1 GLU 180 HG2 -0.01 -0.05 0.01 -0.04 2.34 2.25 1matA1 GLU 180 HG3 0.01 -0.06 0.05 -0.04 2.34 2.30 1matA1 PRO 181 HA -0.02 0.05 0.43 -0.51 4.44 4.39 1matA1 PRO 181 HB2 -0.14 0.19 -0.10 -0.04 2.28 2.19 1matA1 PRO 181 HB3 -0.09 0.01 0.06 -0.04 2.02 1.96 1matA1 PRO 181 HG2 -0.37 0.04 -0.17 -0.04 2.03 1.50 1matA1 PRO 181 HG3 -0.20 0.00 -0.04 -0.04 2.03 1.75 1matA1 PRO 181 HD2 -0.06 0.11 0.33 -0.04 3.68 4.02 1matA1 PRO 181 HD3 -0.03 0.12 -0.02 -0.04 3.65 3.68 1matA1 GLN 182 H -0.06 0.12 0.15 -0.55 8.47 8.13 1matA1 GLN 182 HA -0.00 0.30 0.72 -0.75 4.36 4.63 1matA1 GLN 182 HB2 -0.06 -0.07 0.12 -0.04 2.15 2.09 1matA1 GLN 182 HB3 -0.06 0.02 -0.13 -0.04 2.02 1.81 1matA1 GLN 182 HG2 0.02 0.09 -0.08 -0.04 2.40 2.38 1matA1 GLN 182 HG3 -0.01 -0.04 -0.02 -0.04 2.39 2.28 1matA1 GLN 182 HE21 -0.01 0.03 -0.07 -0.04 6.97 6.87 1matA1 GLN 182 HE22 -0.03 -0.06 -0.06 -0.04 7.69 7.51 1matA1 VAL 183 H -0.07 0.91 0.17 -0.55 8.24 8.70 1matA1 VAL 183 HA -0.21 0.11 0.97 -0.75 4.13 4.24 1matA1 VAL 183 HB -0.08 -0.12 -0.05 -0.04 2.12 1.83 1matA1 VAL 183 HG13 -0.11 0.02 -0.11 -0.04 0.97 0.72 1matA1 VAL 183 HG23 -0.31 0.04 -0.36 -0.04 0.95 0.28 1matA1 LEU 184 H -0.26 0.21 0.11 -0.55 8.37 7.89 1matA1 LEU 184 HA -0.41 0.15 0.66 -0.75 4.35 3.98 1matA1 LEU 184 HB2 -0.33 -0.02 0.15 -0.04 1.64 1.41 1matA1 LEU 184 HB3 -0.65 0.02 -0.10 -0.04 1.64 0.87 1matA1 LEU 184 HG -0.69 0.11 -0.04 -0.04 1.64 0.97 1matA1 LEU 184 HD13 -0.18 -0.00 -0.21 -0.04 0.93 0.50 1matA1 LEU 184 HD23 -0.56 -0.00 -0.11 -0.04 0.89 0.17 1matA1 HIS 185 H -0.23 0.28 0.17 -0.55 8.41 8.08 1matA1 HIS 185 HA 0.01 0.08 0.43 -0.75 4.63 4.39 1matA1 HIS 185 HB2 0.11 0.10 0.10 -0.04 3.26 3.53 1matA1 HIS 185 HB3 0.08 0.00 0.14 -0.04 3.20 3.38 1matA1 HIS 185 HD2 0.05 0.07 -0.10 -0.04 6.97 6.94 1matA1 HIS 185 HE1 0.10 0.08 -0.30 -0.04 7.75 7.58 1matA1 TYR 186 H -0.31 0.18 -0.59 -0.55 8.29 7.02 1matA1 TYR 186 HA 0.06 0.25 0.50 -0.75 4.56 4.62 1matA1 TYR 186 HB2 0.04 -0.03 0.09 -0.04 3.06 3.12 1matA1 TYR 186 HB3 0.06 0.08 -0.13 -0.04 2.98 2.95 1matA1 TYR 186 HD2 0.04 0.26 -0.33 -0.04 7.15 7.08 1matA1 TYR 186 HE2 0.01 0.05 -0.00 -0.04 6.85 6.86 1matA1 ASP 187 H 0.21 0.15 0.06 -0.55 8.40 8.27 1matA1 ASP 187 HA 0.06 0.13 0.69 -0.75 4.63 4.76 1matA1 ASP 187 HB2 0.08 -0.02 0.11 -0.04 2.71 2.84 1matA1 ASP 187 HB3 0.09 0.02 0.07 -0.04 2.70 2.85 1matA1 SER 188 H 0.04 0.25 0.15 -0.55 8.46 8.36 1matA1 SER 188 HA 0.11 0.11 0.57 -0.75 4.49 4.53 1matA1 SER 188 HB2 0.28 0.19 -0.08 -0.04 3.95 4.30 1matA1 SER 188 HB3 -0.01 0.05 -0.13 -0.04 3.93 3.80 1matA1 ARG 189 H 0.04 0.19 0.12 -0.55 8.46 8.26 1matA1 ARG 189 HA 0.01 0.10 0.33 -0.75 4.34 4.03 1matA1 ARG 189 HB2 0.01 -0.01 0.11 -0.04 1.90 1.97 1matA1 ARG 189 HB3 0.01 -0.02 0.07 -0.04 1.80 1.82 1matA1 ARG 189 HG2 0.00 0.07 -0.02 -0.04 1.67 1.69 1matA1 ARG 189 HG3 0.01 0.01 0.08 -0.04 1.67 1.72 1matA1 GLU 190 H 0.02 -0.06 -0.48 -0.55 8.60 7.54 1matA1 GLU 190 HA -0.00 0.06 0.32 -0.75 4.29 3.91 1matA1 GLU 190 HB2 0.02 -0.09 0.01 -0.04 2.09 2.00 1matA1 GLU 190 HB3 -0.01 0.04 -0.17 -0.04 1.99 1.81 1matA1 GLU 190 HG2 0.00 0.04 0.04 -0.04 2.34 2.38 1matA1 GLU 190 HG3 0.01 -0.03 -0.00 -0.04 2.34 2.28 1matA1 THR 191 H -0.02 0.19 -0.25 -0.55 8.28 7.65 1matA1 THR 191 HA -0.05 0.03 0.42 -0.75 4.39 4.03 1matA1 THR 191 HB -0.05 -0.04 0.08 -0.04 4.32 4.26 1matA1 THR 191 HG23 -0.09 -0.02 0.00 -0.04 1.22 1.06 1matA1 ASN 192 H -0.05 0.11 0.02 -0.55 8.53 8.06 1matA1 ASN 192 HA -0.03 -0.09 0.33 -0.75 4.76 4.21 1matA1 ASN 192 HB2 -0.02 0.35 0.30 -0.04 2.88 3.46 1matA1 ASN 192 HB3 -0.02 0.04 0.07 -0.04 2.79 2.83 1matA1 ASN 192 HD21 -0.01 -0.02 -0.04 -0.04 7.03 6.91 1matA1 ASN 192 HD22 -0.02 0.01 0.03 -0.04 7.74 7.72 1matA1 VAL 193 H -0.05 0.03 0.15 -0.55 8.24 7.82 1matA1 VAL 193 HA -0.04 0.24 0.83 -0.75 4.13 4.40 1matA1 VAL 193 HB -0.11 -0.11 0.13 -0.04 2.12 2.00 1matA1 VAL 193 HG13 -0.08 0.04 -0.13 -0.04 0.97 0.77 1matA1 VAL 193 HG23 -0.08 -0.00 -0.14 -0.04 0.95 0.69 1matA1 VAL 194 H -0.03 0.25 0.08 -0.55 8.24 7.99 1matA1 VAL 194 HA -0.02 0.23 0.90 -0.75 4.13 4.48 1matA1 LEU 195 H -0.01 0.59 0.18 -0.55 8.37 8.59 1matA1 LEU 195 HA 0.01 0.05 0.41 -0.75 4.35 4.07 1matA1 LYS 196 H 0.06 0.26 0.23 -0.55 8.42 8.41 1matA1 LYS 196 HA 0.02 0.17 0.80 -0.75 4.32 4.55 1matA1 LYS 196 HB2 0.03 -0.05 -0.12 -0.04 1.87 1.69 1matA1 LYS 196 HB3 0.02 0.05 0.08 -0.04 1.79 1.90 1matA1 LYS 196 HG2 0.01 0.02 0.01 -0.04 1.46 1.46 1matA1 LYS 196 HG3 0.01 0.05 -0.36 -0.04 1.46 1.12 1matA1 PRO 197 HA 0.02 0.15 0.16 -0.51 4.44 4.26 1matA1 PRO 197 HB2 0.01 0.01 -0.01 -0.04 2.28 2.24 1matA1 PRO 197 HB3 0.01 -0.08 -0.17 -0.04 2.02 1.73 1matA1 PRO 197 HG2 0.01 0.02 0.04 -0.04 2.03 2.06 1matA1 PRO 197 HG3 0.01 0.12 -0.12 -0.04 2.03 2.00 1matA1 PRO 197 HD2 0.01 0.12 0.20 -0.04 3.68 3.97 1matA1 PRO 197 HD3 0.01 0.15 0.17 -0.04 3.65 3.94 1matA1 GLY 198 H 0.01 0.59 0.39 -0.55 8.43 8.87 1matA1 GLY 198 HA2 0.00 -0.03 0.45 -0.51 4.01 3.91 1matA1 GLY 198 HA3 0.02 0.25 1.07 -0.51 4.01 4.84 1matA1 MET 199 H 0.06 0.42 -0.02 -0.55 8.47 8.38 1matA1 MET 199 HA 0.09 0.23 0.74 -0.75 4.52 4.83 1matA1 MET 199 HB2 0.18 -0.04 0.20 -0.04 2.15 2.45 1matA1 MET 199 HB3 0.24 0.03 0.02 -0.04 2.03 2.27 1matA1 MET 199 HG2 0.07 0.05 -0.05 -0.04 2.63 2.66 1matA1 MET 199 HG3 0.06 0.16 0.05 -0.04 2.56 2.79 1matA1 MET 199 HE3 0.01 0.02 -0.07 -0.04 2.10 2.02 1matA1 THR 200 H 0.14 0.29 0.41 -0.55 8.28 8.57 1matA1 THR 200 HA -0.13 0.33 1.09 -0.75 4.39 4.93 1matA1 THR 200 HB 0.06 0.10 0.28 -0.04 4.32 4.72 1matA1 THR 200 HG23 -0.04 -0.03 -0.02 -0.04 1.22 1.09 1matA1 PHE 201 H -0.38 0.60 0.47 -0.55 8.34 8.48 1matA1 PHE 201 HA -0.09 0.08 0.57 -0.75 4.62 4.43 1matA1 PHE 201 HB2 -0.09 -0.02 -0.22 -0.04 3.15 2.78 1matA1 PHE 201 HB3 -0.03 0.11 0.08 -0.04 3.06 3.17 1matA1 PHE 201 HD2 -0.03 0.17 -0.41 -0.04 7.28 6.97 1matA1 PHE 201 HE2 -0.01 -0.02 -0.20 -0.04 7.38 7.10 1matA1 PHE 201 HZ -0.01 -0.02 -0.17 -0.04 7.32 7.08 1matA1 THR 202 H 0.06 0.42 0.21 -0.55 8.28 8.42 1matA1 THR 202 HA -0.04 0.32 0.82 -0.75 4.39 4.74 1matA1 THR 202 HB -0.53 0.33 0.27 -0.04 4.32 4.36 1matA1 THR 202 HG23 -0.12 -0.07 -0.04 -0.04 1.22 0.96 1matA1 ILE 203 H 0.08 0.54 0.31 -0.55 8.25 8.63 1matA1 ILE 203 HA 0.30 0.04 0.64 -0.75 4.18 4.41 1matA1 ILE 203 HB 0.13 -0.01 0.13 -0.04 1.89 2.10 1matA1 ILE 203 HG12 0.28 0.12 -0.02 -0.04 1.49 1.83 1matA1 ILE 203 HG13 0.15 -0.02 -0.39 -0.04 1.21 0.91 1matA1 ILE 203 HG23 0.20 0.01 -0.00 -0.04 0.93 1.09 1matA1 ILE 203 HD13 0.17 0.00 -0.15 -0.04 0.88 0.86 1matA1 GLU 204 H 0.54 0.10 0.01 -0.55 8.60 8.70 1matA1 GLU 204 HA 0.02 0.39 0.95 -0.75 4.29 4.89 1matA1 GLU 204 HB2 0.29 -0.02 -0.08 -0.04 2.09 2.24 1matA1 GLU 204 HB3 0.10 0.01 -0.01 -0.04 1.99 2.05 1matA1 GLU 204 HG2 0.12 0.04 -0.31 -0.04 2.34 2.15 1matA1 GLU 204 HG3 0.18 -0.10 -0.28 -0.04 2.34 2.10 1matA1 PRO 205 HA -0.76 -0.04 0.37 -0.51 4.44 3.50 1matA1 PRO 205 HB2 -0.10 0.06 -0.07 -0.04 2.28 2.13 1matA1 PRO 205 HB3 -0.26 0.01 0.05 -0.04 2.02 1.79 1matA1 PRO 205 HG2 -0.06 0.08 0.00 -0.04 2.03 2.01 1matA1 PRO 205 HG3 -0.07 0.05 -0.07 -0.04 2.03 1.90 1matA1 PRO 205 HD2 -0.05 0.49 0.09 -0.04 3.68 4.16 1matA1 PRO 205 HD3 -0.07 -0.03 -0.14 -0.04 3.65 3.36 1matA1 MET 206 H -0.08 0.12 0.22 -0.55 8.47 8.18 1matA1 MET 206 HA -0.03 0.25 0.80 -0.75 4.52 4.79 1matA1 MET 206 HB2 0.07 -0.00 0.11 -0.04 2.15 2.29 1matA1 MET 206 HB3 0.05 -0.12 -0.02 -0.04 2.03 1.90 1matA1 MET 206 HG2 -0.01 -0.04 -0.19 -0.04 2.63 2.35 1matA1 MET 206 HG3 -0.03 0.10 -0.13 -0.04 2.56 2.45 1matA1 MET 206 HE3 0.11 0.04 -0.16 -0.04 2.10 2.06 1matA1 VAL 207 H -0.04 1.17 0.36 -0.55 8.24 9.18 1matA1 VAL 207 HA -0.01 0.23 1.07 -0.75 4.13 4.67 1matA1 VAL 207 HB -0.05 -0.02 -0.00 -0.04 2.12 2.01 1matA1 VAL 207 HG13 -0.13 -0.00 -0.26 -0.04 0.97 0.54 1matA1 VAL 207 HG23 0.03 -0.02 -0.38 -0.04 0.95 0.55 1matA1 ASN 208 H -0.03 0.74 0.27 -0.55 8.53 8.96 1matA1 ASN 208 HA -0.10 0.30 1.05 -0.75 4.76 5.26 1matA1 ASN 208 HB2 -0.00 0.04 -0.23 -0.04 2.88 2.64 1matA1 ASN 208 HB3 -0.02 -0.28 -0.11 -0.04 2.79 2.33 1matA1 ASN 208 HD21 0.02 -0.10 -0.20 -0.04 7.03 6.71 1matA1 ASN 208 HD22 0.02 0.36 -0.18 -0.04 7.74 7.90 1matA1 ALA 209 H -0.14 0.61 0.25 -0.55 8.40 8.56 1matA1 ALA 209 HA -0.78 0.17 0.53 -0.75 4.34 3.50 1matA1 ALA 209 HB3 -0.03 -0.05 0.15 -0.04 1.41 1.44 1matA1 GLY 210 H 0.01 -0.06 -0.15 -0.55 8.43 7.69 1matA1 GLY 210 HA2 0.11 0.35 0.82 -0.51 4.01 4.78 1matA1 GLY 210 HA3 0.05 -0.15 0.38 -0.51 4.01 3.78 1matA1 LYS 211 H 0.03 0.02 0.16 -0.55 8.42 8.07 1matA1 LYS 211 HA 0.03 0.21 0.70 -0.75 4.32 4.51 1matA1 LYS 211 HB2 0.02 0.02 0.12 -0.04 1.87 1.99 1matA1 LYS 211 HB3 0.01 -0.10 0.04 -0.04 1.79 1.71 1matA1 LYS 212 H 0.02 0.20 0.12 -0.55 8.42 8.20 1matA1 LYS 212 HA 0.02 0.13 0.15 -0.75 4.32 3.87 1matA1 LYS 212 HB2 0.01 0.20 0.16 -0.04 1.87 2.21 1matA1 LYS 212 HB3 0.01 0.00 0.10 -0.04 1.79 1.86 1matA1 LYS 212 HG2 -0.01 -0.07 0.02 -0.04 1.46 1.36 1matA1 LYS 212 HG3 -0.02 -0.04 -0.15 -0.04 1.46 1.21 1matA1 LYS 212 HD2 -0.07 0.02 0.07 -0.04 1.69 1.67 1matA1 LYS 212 HD3 -0.03 0.03 0.07 -0.04 1.68 1.71 1matA1 LYS 212 HE2 -0.07 0.01 0.01 -0.04 2.99 2.90 1matA1 LYS 212 HE3 -0.03 0.01 0.01 -0.04 2.99 2.94 1matA1 GLU 213 H 0.01 0.07 -0.66 -0.55 8.60 7.48 1matA1 GLU 213 HA 0.01 0.16 0.81 -0.75 4.29 4.52 1matA1 GLU 213 HB2 0.01 -0.07 0.06 -0.04 2.09 2.04 1matA1 GLU 213 HB3 0.01 0.08 0.00 -0.04 1.99 2.04 1matA1 GLU 213 HG2 -0.00 0.06 -0.01 -0.04 2.34 2.34 1matA1 GLU 213 HG3 -0.01 0.06 -0.10 -0.04 2.34 2.26 1matA1 ILE 214 H 0.02 0.24 0.22 -0.55 8.25 8.18 1matA1 ILE 214 HA 0.03 0.05 0.98 -0.75 4.18 4.49 1matA1 ILE 214 HB 0.07 0.09 -0.16 -0.04 1.89 1.84 1matA1 ILE 214 HG12 0.11 -0.01 -0.14 -0.04 1.49 1.41 1matA1 ILE 214 HG13 0.05 -0.07 0.04 -0.04 1.21 1.19 1matA1 ILE 214 HG23 0.05 0.11 -0.28 -0.04 0.93 0.77 1matA1 ILE 214 HD13 0.12 0.00 -0.21 -0.04 0.88 0.75 1matA1 ARG 215 H 0.04 0.72 0.22 -0.55 8.46 8.88 1matA1 ARG 215 HA 0.03 0.16 0.92 -0.75 4.34 4.69 1matA1 ARG 215 HB2 0.02 0.07 -0.10 -0.04 1.90 1.85 1matA1 ARG 215 HB3 0.02 0.05 -0.17 -0.04 1.80 1.66 1matA1 ARG 215 HG2 0.01 0.01 -0.14 -0.04 1.67 1.51 1matA1 ARG 215 HG3 0.01 0.02 -0.06 -0.04 1.67 1.60 1matA1 ARG 215 HD2 0.01 0.00 0.03 -0.04 3.22 3.22 1matA1 ARG 215 HD3 0.02 0.25 -0.63 -0.04 3.22 2.81 1matA1 THR 216 H 0.03 0.19 0.16 -0.55 8.28 8.11 1matA1 THR 216 HA 0.07 0.19 0.80 -0.75 4.39 4.70 1matA1 THR 216 HB 0.02 0.01 0.04 -0.04 4.32 4.34 1matA1 THR 216 HG23 0.03 0.05 -0.27 -0.04 1.22 1.00 1matA1 MET 217 H 0.07 0.51 0.06 -0.55 8.47 8.56 1matA1 MET 217 HA 0.04 0.13 0.45 -0.75 4.52 4.39 1matA1 MET 217 HB2 0.09 -0.14 -0.03 -0.04 2.15 2.03 1matA1 MET 217 HB3 0.06 -0.23 0.17 -0.04 2.03 1.99 1matA1 MET 217 HG2 0.07 0.62 0.10 -0.04 2.63 3.38 1matA1 MET 217 HG3 0.06 -0.08 0.02 -0.04 2.56 2.51 1matA1 MET 217 HE3 0.04 0.10 -0.53 -0.04 2.10 1.67 1matA1 LYS 218 H 0.04 0.11 0.15 -0.55 8.42 8.16 1matA1 LYS 218 HA 0.02 0.18 0.44 -0.75 4.32 4.19 1matA1 ASP 219 H 0.07 0.05 0.06 -0.55 8.40 8.02 1matA1 ASP 219 HA 0.09 0.11 0.24 -0.75 4.63 4.32 1matA1 ASP 219 HB2 0.18 0.09 0.13 -0.04 2.71 3.07 1matA1 ASP 219 HB3 0.09 0.02 0.14 -0.04 2.70 2.91 1matA1 GLY 220 H 0.05 0.14 -1.46 -0.55 8.43 6.61 1matA1 GLY 220 HA2 -0.10 0.11 0.21 -0.51 4.01 3.72 1matA1 GLY 220 HA3 -0.17 0.08 0.32 -0.51 4.01 3.74 1matA1 TRP 221 H 0.27 -0.18 -0.52 -0.55 7.97 6.99 1matA1 TRP 221 HA 0.19 0.28 0.94 -0.75 4.62 5.27 1matA1 TRP 221 HB2 0.13 -0.14 -0.01 -0.04 3.23 3.16 1matA1 TRP 221 HB3 0.26 0.11 -0.08 -0.04 3.23 3.48 1matA1 TRP 221 HD1 0.04 0.21 -0.08 -0.04 7.22 7.35 1matA1 TRP 221 HE1 0.03 0.04 -0.09 -0.04 10.20 10.14 1matA1 TRP 221 HE3 -0.09 -0.10 -0.04 -0.04 7.59 7.32 1matA1 TRP 221 HZ2 0.13 0.12 -0.40 -0.04 7.44 7.26 1matA1 TRP 221 HZ3 -0.27 -0.07 -0.07 -0.04 7.13 6.68 1matA1 TRP 221 HH2 0.13 0.05 -0.11 -0.04 7.19 7.22 1matA1 THR 222 H 0.32 -0.01 0.00 -0.55 8.28 8.04 1matA1 THR 222 HA 0.19 0.17 0.28 -0.75 4.39 4.27 1matA1 THR 222 HB 0.13 -0.13 0.14 -0.04 4.32 4.43 1matA1 THR 222 HG23 0.07 0.01 -0.13 -0.04 1.22 1.12 1matA1 VAL 223 H 0.07 0.36 0.24 -0.55 8.24 8.36 1matA1 VAL 223 HA 0.07 0.28 0.92 -0.75 4.13 4.65 1matA1 VAL 223 HB -0.07 -0.32 0.16 -0.04 2.12 1.85 1matA1 VAL 223 HG13 0.09 0.01 -0.23 -0.04 0.97 0.80 1matA1 VAL 223 HG23 0.02 0.08 -0.12 -0.04 0.95 0.89 1matA1 LYS 224 H 0.04 0.65 0.31 -0.55 8.42 8.86 1matA1 LYS 224 HA 0.01 0.18 1.19 -0.75 4.32 4.95 1matA1 LYS 224 HB2 0.02 0.06 -0.02 -0.04 1.87 1.89 1matA1 LYS 224 HB3 0.02 0.00 0.07 -0.04 1.79 1.83 1matA1 LYS 224 HG2 0.02 -0.03 -0.17 -0.04 1.46 1.24 1matA1 LYS 224 HG3 0.04 -0.08 -0.34 -0.04 1.46 1.04 1matA1 LYS 224 HD2 0.03 0.01 -0.09 -0.04 1.69 1.60 1matA1 LYS 224 HD3 0.02 0.05 -0.06 -0.04 1.68 1.65 1matA1 LYS 224 HE2 0.03 -0.05 -0.07 -0.04 2.99 2.86 1matA1 LYS 224 HE3 0.03 -0.03 -0.04 -0.04 2.99 2.91 1matA1 THR 225 H 0.01 0.42 0.19 -0.55 8.28 8.35 1matA1 THR 225 HA 0.02 0.11 0.48 -0.75 4.39 4.24 1matA1 THR 225 HB 0.01 -0.43 -0.00 -0.04 4.32 3.85 1matA1 THR 225 HG23 -0.00 0.04 -0.09 -0.04 1.22 1.13 1matA1 LYS 226 H 0.02 1.06 0.57 -0.55 8.42 9.51 1matA1 LYS 226 HA 0.02 0.10 0.37 -0.75 4.32 4.06 1matA1 LYS 226 HB2 0.01 -0.14 -0.82 -0.04 1.87 0.88 1matA1 LYS 226 HB3 0.01 -0.06 0.02 -0.04 1.79 1.71 1matA1 ASP 227 H 0.01 0.13 0.05 -0.55 8.40 8.04 1matA1 ASP 227 HA 0.01 0.11 0.25 -0.75 4.63 4.25 1matA1 ASP 227 HB2 0.01 -0.39 0.10 -0.04 2.71 2.39 1matA1 ASP 227 HB3 0.01 0.10 0.07 -0.04 2.70 2.84 1matA1 ARG 228 H 0.01 0.02 -0.42 -0.55 8.46 7.52 1matA1 ARG 228 HA 0.01 0.05 0.26 -0.75 4.34 3.90 1matA1 ARG 228 HB2 0.01 0.18 -0.09 -0.04 1.90 1.96 1matA1 ARG 228 HB3 0.01 -0.05 0.27 -0.04 1.80 1.98 1matA1 SER 229 H 0.01 -0.21 -0.16 -0.55 8.46 7.55 1matA1 SER 229 HA 0.00 0.15 0.35 -0.75 4.49 4.24 1matA1 SER 229 HB2 0.00 -0.06 0.24 -0.04 3.95 4.09 1matA1 SER 229 HB3 0.02 0.07 0.08 -0.04 3.93 4.05 1matA1 LEU 230 H -0.03 0.06 0.20 -0.55 8.37 8.06 1matA1 LEU 230 HA -0.03 0.25 0.81 -0.75 4.35 4.64 1matA1 LEU 230 HB2 -0.05 -0.06 0.11 -0.04 1.64 1.60 1matA1 LEU 230 HB3 -0.05 0.11 0.05 -0.04 1.64 1.72 1matA1 LEU 230 HG -0.01 0.02 -0.14 -0.04 1.64 1.47 1matA1 LEU 230 HD13 -0.00 -0.01 -0.01 -0.04 0.93 0.87 1matA1 LEU 230 HD23 -0.01 0.00 -0.05 -0.04 0.89 0.79 1matA1 SER 231 H -0.04 0.58 0.20 -0.55 8.46 8.65 1matA1 SER 231 HA -0.09 0.34 0.74 -0.75 4.49 4.72 1matA1 SER 231 HB2 -0.04 -0.07 -0.09 -0.04 3.95 3.70 1matA1 SER 231 HB3 -0.03 -0.00 -0.21 -0.04 3.93 3.64 1matA1 ALA 232 H -0.08 0.76 0.30 -0.55 8.40 8.84 1matA1 ALA 232 HA -0.07 0.22 0.88 -0.75 4.34 4.62 1matA1 ALA 232 HB3 -0.04 -0.01 -0.11 -0.04 1.41 1.21 1matA1 GLN 233 H -0.12 0.29 0.16 -0.55 8.47 8.26 1matA1 GLN 233 HA -0.01 0.59 0.83 -0.75 4.36 5.02 1matA1 GLN 233 HB2 -0.05 -0.01 -0.27 -0.04 2.15 1.78 1matA1 GLN 233 HB3 -0.08 -0.08 -0.14 -0.04 2.02 1.68 1matA1 GLN 233 HG2 -0.04 -0.10 -0.51 -0.04 2.40 1.70 1matA1 GLN 233 HG3 -0.04 0.25 -0.34 -0.04 2.39 2.22 1matA1 GLN 233 HE21 -0.03 -0.08 -0.16 -0.04 6.97 6.66 1matA1 GLN 233 HE22 -0.05 -0.03 -0.20 -0.04 7.69 7.37 1matA1 TYR 234 H 0.06 0.56 0.16 -0.55 8.29 8.52 1matA1 TYR 234 HA -0.11 0.12 0.62 -0.75 4.56 4.44 1matA1 TYR 234 HB2 -0.12 -0.01 -0.12 -0.04 3.06 2.77 1matA1 TYR 234 HB3 -0.14 0.04 -0.06 -0.04 2.98 2.78 1matA1 TYR 234 HD2 -0.14 0.03 -0.06 -0.04 7.15 6.94 1matA1 TYR 234 HE2 -0.13 0.02 0.03 -0.04 6.85 6.74 1matA1 GLU 235 H -0.04 0.86 0.45 -0.55 8.60 9.31 1matA1 GLU 235 HA 0.02 0.42 1.13 -0.75 4.29 5.11 1matA1 GLU 235 HB2 0.03 0.03 -0.11 -0.04 2.09 2.00 1matA1 GLU 235 HB3 -0.01 -0.13 -0.14 -0.04 1.99 1.68 1matA1 GLU 235 HG2 0.02 -0.01 -0.51 -0.04 2.34 1.80 1matA1 GLU 235 HG3 0.06 0.04 -0.15 -0.04 2.34 2.25 1matA1 HIS 236 H 0.08 0.52 0.42 -0.55 8.41 8.88 1matA1 HIS 236 HA 0.03 0.21 1.17 -0.75 4.63 5.29 1matA1 HIS 236 HB2 0.03 -0.00 -0.05 -0.04 3.26 3.21 1matA1 HIS 236 HB3 -0.00 0.03 -0.12 -0.04 3.20 3.07 1matA1 HIS 236 HD2 0.12 -0.00 -0.13 -0.04 6.97 6.91 1matA1 HIS 236 HE1 0.03 0.30 -0.13 -0.04 7.75 7.92 1matA1 THR 237 H 0.15 0.10 0.26 -0.55 8.28 8.25 1matA1 THR 237 HA -0.04 0.20 0.81 -0.75 4.39 4.60 1matA1 THR 237 HB 0.03 -0.08 0.18 -0.04 4.32 4.41 1matA1 THR 237 HG23 -0.02 0.02 -0.03 -0.04 1.22 1.15 1matA1 ILE 238 H -0.23 0.74 0.44 -0.55 8.25 8.65 1matA1 ILE 238 HA -0.13 0.11 1.18 -0.75 4.18 4.59 1matA1 ILE 238 HB -0.19 0.01 -0.02 -0.04 1.89 1.65 1matA1 ILE 238 HG12 -0.81 -0.00 -0.04 -0.04 1.49 0.59 1matA1 ILE 238 HG13 -0.47 -0.03 -0.51 -0.04 1.21 0.16 1matA1 ILE 238 HG23 -0.10 -0.01 -0.23 -0.04 0.93 0.55 1matA1 ILE 238 HD13 -0.54 -0.00 -0.21 -0.04 0.88 0.08 1matA1 VAL 239 H -0.13 0.53 0.38 -0.55 8.24 8.47 1matA1 VAL 239 HA -0.15 0.33 1.22 -0.75 4.13 4.78 1matA1 VAL 239 HB -0.08 -0.00 -0.04 -0.04 2.12 1.96 1matA1 VAL 239 HG13 -0.07 -0.02 0.03 -0.04 0.97 0.88 1matA1 VAL 239 HG23 -0.04 0.03 -0.11 -0.04 0.95 0.79 1matA1 VAL 240 H -0.04 0.57 0.32 -0.55 8.24 8.54 1matA1 VAL 240 HA -0.02 0.24 0.86 -0.75 4.13 4.46 1matA1 VAL 240 HB 0.05 -0.03 0.10 -0.04 2.12 2.20 1matA1 VAL 240 HG13 0.03 0.05 -0.21 -0.04 0.97 0.80 1matA1 VAL 240 HG23 0.13 0.01 -0.05 -0.04 0.95 1.00 1matA1 THR 241 H -0.00 0.79 0.28 -0.55 8.28 8.80 1matA1 THR 241 HA -0.01 0.17 0.86 -0.75 4.39 4.66 1matA1 THR 241 HB -0.01 -0.13 0.09 -0.04 4.32 4.23 1matA1 THR 241 HG23 -0.03 0.05 -0.24 -0.04 1.22 0.96 1matA1 ASP 242 H 0.00 0.14 0.13 -0.55 8.40 8.13 1matA1 ASP 242 HA 0.01 0.15 0.39 -0.75 4.63 4.42 1matA1 ASP 242 HB2 0.00 0.01 0.06 -0.04 2.71 2.74 1matA1 ASP 242 HB3 0.00 0.05 0.14 -0.04 2.70 2.85 1matA1 ASN 243 H 0.02 -0.06 -0.34 -0.55 8.53 7.60 1matA1 ASN 243 HA 0.04 0.26 0.81 -0.75 4.76 5.11 1matA1 ASN 243 HB2 0.05 -0.26 0.19 -0.04 2.88 2.82 1matA1 ASN 243 HB3 0.03 0.06 -0.06 -0.04 2.79 2.77 1matA1 ASN 243 HD21 0.00 0.03 -0.04 -0.04 7.03 6.98 1matA1 ASN 243 HD22 0.01 -0.19 -0.06 -0.04 7.74 7.46 1matA1 GLY 244 H 0.03 0.15 -0.03 -0.55 8.43 8.03 1matA1 GLY 244 HA2 0.11 0.25 0.47 -0.51 4.01 4.33 1matA1 GLY 244 HA3 0.19 0.36 0.86 -0.51 4.01 4.92 1matA1 CYS 245 H 0.04 0.42 0.35 -0.55 8.50 8.76 1matA1 CYS 245 HA -0.02 0.08 0.96 -0.75 4.58 4.84 1matA1 CYS 245 HB2 -0.08 -0.01 0.11 -0.04 2.97 2.95 1matA1 CYS 245 HB3 -0.02 0.04 -0.19 -0.04 2.97 2.76 1matA1 GLU 246 H -0.07 0.54 0.33 -0.55 8.60 8.85 1matA1 GLU 246 HA -0.07 0.30 1.02 -0.75 4.29 4.78 1matA1 GLU 246 HB2 -0.05 -0.04 -0.07 -0.04 2.09 1.89 1matA1 GLU 246 HB3 -0.06 -0.08 0.09 -0.04 1.99 1.90 1matA1 GLU 246 HG2 -0.07 0.07 -0.32 -0.04 2.34 1.98 1matA1 GLU 246 HG3 -0.06 0.04 -0.02 -0.04 2.34 2.25 1matA1 ILE 247 H -0.11 0.62 0.27 -0.55 8.25 8.48 1matA1 ILE 247 HA -0.13 0.13 0.85 -0.75 4.18 4.27 1matA1 ILE 247 HB -0.22 -0.05 0.22 -0.04 1.89 1.80 1matA1 ILE 247 HG12 -0.13 -0.05 -0.13 -0.04 1.49 1.14 1matA1 ILE 247 HG13 -0.13 0.26 0.14 -0.04 1.21 1.45 1matA1 ILE 247 HG23 -0.47 -0.05 -0.02 -0.04 0.93 0.34 1matA1 ILE 247 HD13 -0.17 0.02 -0.08 -0.04 0.88 0.61 1matA1 LEU 248 H -0.07 0.54 0.38 -0.55 8.37 8.67 1matA1 LEU 248 HA -0.05 0.16 0.72 -0.75 4.35 4.42 1matA1 LEU 248 HB2 -0.03 -0.01 -0.03 -0.04 1.64 1.53 1matA1 LEU 248 HB3 -0.03 0.01 0.00 -0.04 1.64 1.58 1matA1 LEU 248 HG -0.07 0.10 -0.03 -0.04 1.64 1.59 1matA1 LEU 248 HD13 -0.07 -0.03 -0.17 -0.04 0.93 0.62 1matA1 LEU 248 HD23 -0.06 -0.01 -0.10 -0.04 0.89 0.68 1matA1 THR 249 H -0.03 0.09 -0.17 -0.55 8.28 7.62 1matA1 THR 249 HA 0.06 0.34 0.72 -0.75 4.39 4.76 1matA1 THR 249 HB 0.21 0.01 0.21 -0.04 4.32 4.70 1matA1 THR 249 HG23 0.07 0.09 -0.04 -0.04 1.22 1.29 1matA1 LEU 250 H -0.07 0.20 -0.26 -0.55 8.37 7.69 1matA1 LEU 250 HA -0.05 -0.01 0.37 -0.75 4.35 3.91 1matA1 LEU 250 HB2 -0.17 0.03 0.09 -0.04 1.64 1.55 1matA1 LEU 250 HB3 -0.06 0.00 0.00 -0.04 1.64 1.54 1matA1 LEU 250 HG -0.04 -0.05 0.06 -0.04 1.64 1.57 1matA1 LEU 250 HD13 -0.21 0.01 -0.13 -0.04 0.93 0.55 1matA1 LEU 250 HD23 -0.06 0.01 -0.10 -0.04 0.89 0.69 1matA1 ARG 251 H 0.13 0.09 0.21 -0.55 8.46 8.34 1matA1 ARG 251 HA 0.04 0.26 0.89 -0.75 4.34 4.78 1matA1 ARG 251 HB2 0.08 -0.08 0.04 -0.04 1.90 1.91 1matA1 ARG 251 HB3 0.04 -0.06 0.06 -0.04 1.80 1.80 1matA1 ARG 251 HG2 0.05 0.10 -0.02 -0.04 1.67 1.76 1matA1 ARG 251 HG3 0.13 0.14 -0.01 -0.04 1.67 1.89 1matA1 ARG 251 HD2 0.01 0.02 -0.08 -0.04 3.22 3.13 1matA1 ARG 251 HD3 0.00 0.01 -0.04 -0.04 3.22 3.16 1matA1 LYS 252 H 0.02 0.19 0.12 -0.55 8.42 8.20 1matA1 LYS 252 HA 0.01 0.09 0.37 -0.75 4.32 4.03 1matA1 LYS 252 HB2 0.02 -0.01 0.08 -0.04 1.87 1.92 1matA1 LYS 252 HB3 0.01 0.03 0.07 -0.04 1.79 1.87 1matA1 LYS 252 HG2 0.02 -0.02 0.12 -0.04 1.46 1.54 1matA1 LYS 252 HG3 0.02 0.03 0.05 -0.04 1.46 1.51 1matA1 LYS 252 HD2 0.01 0.01 0.02 -0.04 1.69 1.69 1matA1 LYS 252 HD3 0.01 0.01 0.00 -0.04 1.68 1.66 1matA1 ASP 253 H 0.03 -0.00 -0.44 -0.55 8.40 7.45 1matA1 ASP 253 HA 0.02 0.21 0.58 -0.75 4.63 4.68 1matA1 ASP 253 HB2 0.02 0.00 0.12 -0.04 2.71 2.81 1matA1 ASP 253 HB3 0.02 -0.00 0.00 -0.04 2.70 2.68 1matA1 ASP 254 H 0.05 0.52 -0.30 -0.55 8.40 8.13 1matA1 ASP 254 HA 0.18 0.03 0.57 -0.75 4.63 4.66 1matA1 ASP 254 HB2 0.04 0.24 0.20 -0.04 2.71 3.15 1matA1 ASP 254 HB3 0.01 -0.01 -0.00 -0.04 2.70 2.65 1matA1 THR 255 H 0.18 0.12 0.10 -0.55 8.28 8.13 1matA1 THR 255 HA -0.04 0.26 0.89 -0.75 4.39 4.74 1matA1 THR 255 HB -0.00 -0.02 0.18 -0.04 4.32 4.44 1matA1 THR 255 HG23 0.03 0.04 -0.11 -0.04 1.22 1.14 1matA1 ILE 256 H -0.18 0.31 -0.53 -0.55 8.25 7.30 1matA1 ILE 256 HA -0.27 0.17 0.68 -0.75 4.18 4.01 1matA1 ILE 256 HB -1.14 -0.06 -0.30 -0.04 1.89 0.34 1matA1 ILE 256 HG12 -0.26 0.14 0.04 -0.04 1.49 1.37 1matA1 ILE 256 HG13 -0.35 0.01 0.07 -0.04 1.21 0.90 1matA1 ILE 256 HG23 -0.40 -0.00 -0.14 -0.04 0.93 0.35 1matA1 ILE 256 HD13 -0.31 -0.03 -0.04 -0.04 0.88 0.47 1matA1 PRO 257 HA -0.10 0.08 0.65 -0.51 4.44 4.56 1matA1 PRO 257 HB2 -0.09 0.15 0.07 -0.04 2.28 2.37 1matA1 PRO 257 HB3 -0.08 -0.02 0.13 -0.04 2.02 2.01 1matA1 PRO 257 HG2 -0.11 0.08 0.03 -0.04 2.03 1.98 1matA1 PRO 257 HG3 -0.10 0.02 0.09 -0.04 2.03 2.00 1matA1 PRO 257 HD2 -0.17 0.09 0.17 -0.04 3.68 3.73 1matA1 PRO 257 HD3 -0.13 0.13 0.10 -0.04 3.65 3.71 1matA1 ALA 258 H -0.08 0.09 0.19 -0.55 8.40 8.05 1matA1 ALA 258 HA -0.12 0.07 0.44 -0.75 4.34 3.98 1matA1 ALA 258 HB3 -0.07 0.01 0.10 -0.04 1.41 1.41 1matA1 ILE 259 H -0.07 0.05 0.00 -0.55 8.25 7.68 1matA1 ILE 259 HA -0.06 0.27 1.03 -0.75 4.18 4.67 1matA1 ILE 259 HB -0.05 -0.03 0.07 -0.04 1.89 1.84 1matA1 ILE 259 HG12 -0.06 -0.05 -0.47 -0.04 1.49 0.88 1matA1 ILE 259 HG13 -0.05 -0.02 -0.03 -0.04 1.21 1.08 1matA1 ILE 259 HG23 -0.04 0.01 -0.06 -0.04 0.93 0.80 1matA1 ILE 259 HD13 -0.04 0.01 -0.05 -0.04 0.88 0.76 1matA1 ILE 260 H -0.05 0.60 0.18 -0.55 8.25 8.43 1matA1 ILE 260 HA -0.10 0.13 0.82 -0.75 4.18 4.28 1matA1 ILE 260 HB -0.01 -0.11 0.23 -0.04 1.89 1.95 1matA1 ILE 260 HG12 -0.09 -0.01 -0.78 -0.04 1.49 0.57 1matA1 ILE 260 HG13 -0.07 -0.01 -0.24 -0.04 1.21 0.85 1matA1 ILE 260 HG23 -0.06 0.03 -0.09 -0.04 0.93 0.77 1matA1 ILE 260 HD13 -0.10 0.01 -0.14 -0.04 0.88 0.61 1matA1 SER 261 H -0.12 0.18 0.06 -0.55 8.46 8.03 1matA1 SER 261 HA -0.01 0.16 0.84 -0.75 4.49 4.73 1matA1 SER 261 HB2 -0.07 0.02 0.06 -0.04 3.95 3.92 1matA1 SER 261 HB3 -0.05 -0.09 -0.13 -0.04 3.93 3.62 1matA1 HIS 262 H 0.10 0.40 0.32 -0.55 8.41 8.69 1matA1 HIS 262 HA -0.02 0.19 0.83 -0.75 4.63 4.88 1matA1 HIS 262 HB2 -0.01 0.20 0.19 -0.04 3.26 3.61 1matA1 HIS 262 HB3 -0.01 -0.09 0.18 -0.04 3.20 3.24 1matA1 HIS 262 HD2 -0.02 0.01 0.10 -0.04 6.97 7.01 1matA1 HIS 262 HE1 -0.01 -0.02 -0.03 -0.04 7.75 7.65 1matA1 ASP 263 H 0.00 -0.02 -0.14 -0.55 8.40 7.70 1matA1 ASP 263 HA 0.03 0.18 0.76 -0.75 4.63 4.84 1matA1 ASP 263 HB2 -0.00 -0.02 -0.00 -0.04 2.71 2.65 1matA1 ASP 263 HB3 0.00 -0.07 0.03 -0.04 2.70 2.63 1matA1 GLU 264 H 0.00 0.06 0.06 -0.55 8.60 8.18 1matA1 GLU 264 HA -0.00 0.02 0.20 -0.75 4.29 3.75 1matA1 GLU 264 HB2 -0.01 0.16 0.09 -0.04 2.09 2.28 1matA1 GLU 264 HB3 -0.01 0.00 0.07 -0.04 1.99 2.01