============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. TYR 4 0.840 41.280 14.802 46.428 -99.200 -91.000 PHE 8 1.000 35.652 8.620 49.610 -99.200 -91.000 PHE 11 1.000 29.733 10.623 49.188 -99.200 -91.000 PHE 20 1.000 36.075 6.071 62.058 -99.200 -91.000 PHE 23 1.000 32.150 -1.965 62.303 -99.200 -91.000 TYR 33 0.840 39.151 1.171 59.092 -99.200 -91.000 PHE 34 1.000 31.475 -2.666 57.198 -99.200 -91.000 PHE 35 1.000 35.265 2.808 52.207 -99.200 -91.000 PHE 40 1.000 30.183 6.005 48.828 -99.200 -91.000 PHE 52 1.000 34.098 13.231 47.251 -99.200 -91.000 TYR 53 0.840 36.560 5.783 42.867 -99.200 -91.000 PHE 64 1.000 43.161 8.248 32.888 -99.200 -91.000 PHE 68 1.000 38.584 -3.929 32.558 -99.200 -91.000 TYR 72 0.840 27.898 -8.701 37.423 -99.200 -91.000 HIS 88 0.900 31.466 17.221 37.695 -99.200 -91.000 HIS 89 0.900 38.238 16.905 37.010 -99.200 -91.000 TYR 95 0.840 31.790 2.808 29.378 -99.200 -91.000 PHE 97 1.000 30.440 -2.561 30.994 -99.200 -91.000 HIS 105 0.900 21.526 -13.511 18.887 -99.200 -91.000 TYR 174 0.840 48.986 -7.746 38.530 -99.200 -91.000 TYR 190 0.840 37.154 13.470 59.740 -99.200 -91.000 HIS 200 0.900 34.674 5.598 67.312 -99.200 -91.000 TYR 207 0.840 43.073 -3.261 62.340 -99.200 -91.000 PHE 211 1.000 45.916 -7.070 63.243 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oroA1 MET 1 HA -0.06 -0.07 0.19 -0.75 4.52 3.83 1oroA1 MET 1 HB2 -0.09 -0.08 0.06 -0.04 2.15 2.00 1oroA1 MET 1 HB3 -0.03 -0.04 0.04 -0.04 2.03 1.96 1oroA1 MET 1 HG2 0.01 0.03 -0.06 -0.04 2.63 2.56 1oroA1 MET 1 HG3 -0.04 0.14 -0.32 -0.04 2.56 2.30 1oroA1 MET 1 HE3 0.08 -0.02 0.01 -0.04 2.10 2.12 1oroA1 LYS 2 H -0.18 0.05 0.12 -0.55 8.42 7.85 1oroA1 LYS 2 HA -0.03 0.23 0.60 -0.75 4.32 4.37 1oroA1 LYS 2 HB2 -0.41 -0.05 0.13 -0.04 1.87 1.51 1oroA1 LYS 2 HB3 -0.03 -0.05 0.13 -0.04 1.79 1.80 1oroA1 LYS 2 HG2 0.04 0.05 0.07 -0.04 1.46 1.58 1oroA1 LYS 2 HG3 -0.03 0.01 -0.00 -0.04 1.46 1.40 1oroA1 LYS 2 HD2 0.26 -0.00 0.03 -0.04 1.69 1.94 1oroA1 LYS 2 HD3 0.09 0.07 0.02 -0.04 1.68 1.81 1oroA1 LYS 2 HE2 -0.23 -0.09 0.05 -0.04 2.99 2.68 1oroA1 LYS 2 HE3 0.14 0.09 0.01 -0.04 2.99 3.18 1oroA1 PRO 3 HA 0.04 0.10 0.48 -0.51 4.44 4.55 1oroA1 PRO 3 HB2 0.10 0.04 0.04 -0.04 2.28 2.41 1oroA1 PRO 3 HB3 0.06 0.09 0.14 -0.04 2.02 2.26 1oroA1 PRO 3 HG2 0.14 -0.06 0.15 -0.04 2.03 2.23 1oroA1 PRO 3 HG3 0.08 0.12 0.11 -0.04 2.03 2.29 1oroA1 PRO 3 HD2 0.05 0.11 0.27 -0.04 3.68 4.07 1oroA1 PRO 3 HD3 0.04 0.22 0.21 -0.04 3.65 4.07 1oroA1 TYR 4 H 0.19 0.19 -0.12 -0.55 8.29 8.00 1oroA1 TYR 4 HA 0.21 0.08 0.31 -0.75 4.56 4.41 1oroA1 TYR 4 HB2 0.26 0.04 0.08 -0.04 3.06 3.40 1oroA1 TYR 4 HB3 0.11 0.04 0.08 -0.04 2.98 3.17 1oroA1 TYR 4 HD2 0.09 -0.03 -0.11 -0.04 7.15 7.06 1oroA1 TYR 4 HE2 -0.03 0.04 -0.01 -0.04 6.85 6.80 1oroA1 GLN 5 H -0.41 0.22 -0.49 -0.55 8.47 7.25 1oroA1 GLN 5 HA -0.15 0.09 0.52 -0.75 4.36 4.07 1oroA1 GLN 5 HB2 -0.23 0.15 0.09 -0.04 2.15 2.12 1oroA1 GLN 5 HB3 -0.17 -0.04 0.03 -0.04 2.02 1.80 1oroA1 GLN 5 HG2 -0.49 0.23 0.09 -0.04 2.40 2.20 1oroA1 GLN 5 HG3 -1.20 -0.13 0.03 -0.04 2.39 1.06 1oroA1 GLN 5 HE21 -0.11 -0.09 0.07 -0.04 6.97 6.80 1oroA1 GLN 5 HE22 -0.16 0.68 0.28 -0.04 7.69 8.44 1oroA1 ARG 6 H -0.05 0.47 -0.04 -0.55 8.46 8.29 1oroA1 ARG 6 HA -0.05 0.03 0.43 -0.75 4.34 3.99 1oroA1 ARG 6 HB2 0.06 0.08 0.05 -0.04 1.90 2.06 1oroA1 ARG 6 HB3 0.05 0.10 0.14 -0.04 1.80 2.05 1oroA1 ARG 6 HG2 0.14 -0.05 -0.17 -0.04 1.67 1.55 1oroA1 ARG 6 HG3 0.30 -0.02 0.03 -0.04 1.67 1.93 1oroA1 ARG 6 HD2 0.10 0.00 -0.02 -0.04 3.22 3.26 1oroA1 ARG 6 HD3 0.17 -0.01 -0.03 -0.04 3.22 3.31 1oroA1 GLN 7 H 0.06 0.59 -0.19 -0.55 8.47 8.39 1oroA1 GLN 7 HA 0.08 0.02 0.34 -0.75 4.36 4.04 1oroA1 GLN 7 HB2 0.31 0.09 0.07 -0.04 2.15 2.57 1oroA1 GLN 7 HB3 0.32 -0.04 -0.04 -0.04 2.02 2.22 1oroA1 GLN 7 HG2 0.13 -0.04 -0.01 -0.04 2.40 2.44 1oroA1 GLN 7 HG3 0.13 0.28 0.05 -0.04 2.39 2.81 1oroA1 GLN 7 HE21 0.09 0.01 -0.06 -0.04 6.97 6.97 1oroA1 GLN 7 HE22 0.09 -0.00 -0.04 -0.04 7.69 7.70 1oroA1 PHE 8 H -0.08 0.41 -0.34 -0.55 8.34 7.79 1oroA1 PHE 8 HA -0.87 0.01 0.45 -0.75 4.62 3.45 1oroA1 PHE 8 HB2 -0.88 0.10 0.14 -0.04 3.15 2.47 1oroA1 PHE 8 HB3 -0.30 0.14 0.13 -0.04 3.06 2.99 1oroA1 PHE 8 HD2 -0.39 0.04 -0.09 -0.04 7.28 6.80 1oroA1 PHE 8 HE2 0.13 -0.02 -0.09 -0.04 7.38 7.36 1oroA1 PHE 8 HZ 0.51 -0.07 -0.05 -0.04 7.32 7.67 1oroA1 ILE 9 H -0.10 0.52 -0.28 -0.55 8.25 7.85 1oroA1 ILE 9 HA -0.25 -0.04 0.32 -0.75 4.18 3.46 1oroA1 ILE 9 HB -0.41 0.20 0.19 -0.04 1.89 1.83 1oroA1 ILE 9 HG12 -0.09 -0.11 -0.07 -0.04 1.49 1.18 1oroA1 ILE 9 HG13 -0.05 0.21 0.02 -0.04 1.21 1.35 1oroA1 ILE 9 HG23 -0.62 -0.02 -0.15 -0.04 0.93 0.10 1oroA1 ILE 9 HD13 -0.11 -0.04 -0.16 -0.04 0.88 0.54 1oroA1 GLU 10 H -0.15 0.62 -0.09 -0.55 8.60 8.44 1oroA1 GLU 10 HA -0.07 0.01 0.38 -0.75 4.29 3.86 1oroA1 GLU 10 HB2 0.04 0.09 0.13 -0.04 2.09 2.31 1oroA1 GLU 10 HB3 0.07 -0.03 0.02 -0.04 1.99 2.00 1oroA1 GLU 10 HG2 0.15 -0.03 0.01 -0.04 2.34 2.42 1oroA1 GLU 10 HG3 -0.09 0.04 0.03 -0.04 2.34 2.29 1oroA1 PHE 11 H 0.05 0.60 -0.26 -0.55 8.34 8.17 1oroA1 PHE 11 HA 0.01 -0.01 0.35 -0.75 4.62 4.22 1oroA1 PHE 11 HB2 0.09 0.04 0.10 -0.04 3.15 3.34 1oroA1 PHE 11 HB3 -0.32 0.13 0.25 -0.04 3.06 3.08 1oroA1 PHE 11 HD2 -0.04 0.01 0.00 -0.04 7.28 7.21 1oroA1 PHE 11 HE2 -0.19 -0.04 -0.05 -0.04 7.38 7.06 1oroA1 PHE 11 HZ -0.13 -0.00 0.11 -0.04 7.32 7.26 1oroA1 ALA 12 H -0.36 0.76 -0.12 -0.55 8.40 8.13 1oroA1 ALA 12 HA -0.57 -0.03 0.29 -0.75 4.34 3.28 1oroA1 ALA 12 HB3 -0.47 0.00 0.00 -0.04 1.41 0.91 1oroA1 LEU 13 H -0.19 0.57 -0.21 -0.55 8.37 7.99 1oroA1 LEU 13 HA -0.16 0.14 0.54 -0.75 4.35 4.12 1oroA1 LEU 13 HB2 -0.04 0.11 0.23 -0.04 1.64 1.89 1oroA1 LEU 13 HB3 0.00 -0.04 0.04 -0.04 1.64 1.61 1oroA1 LEU 13 HG -0.11 0.13 -0.00 -0.04 1.64 1.61 1oroA1 LEU 13 HD13 0.14 -0.03 -0.07 -0.04 0.93 0.93 1oroA1 LEU 13 HD23 -0.00 0.02 -0.03 -0.04 0.89 0.84 1oroA1 SER 14 H -0.05 0.69 0.01 -0.55 8.46 8.56 1oroA1 SER 14 HA -0.01 0.01 0.32 -0.75 4.49 4.05 1oroA1 SER 14 HB2 0.04 -0.06 0.07 -0.04 3.95 3.95 1oroA1 SER 14 HB3 0.04 -0.02 0.12 -0.04 3.93 4.03 1oroA1 LYS 15 H -0.21 0.30 -0.45 -0.55 8.42 7.51 1oroA1 LYS 15 HA -0.10 0.15 0.76 -0.75 4.32 4.37 1oroA1 LYS 15 HB2 -0.45 -0.05 0.03 -0.04 1.87 1.37 1oroA1 LYS 15 HB3 -0.22 0.02 0.14 -0.04 1.79 1.69 1oroA1 LYS 15 HG2 -0.17 0.24 0.01 -0.04 1.46 1.49 1oroA1 LYS 15 HG3 -0.13 -0.12 -0.01 -0.04 1.46 1.16 1oroA1 LYS 15 HD2 0.04 -0.06 0.01 -0.04 1.69 1.64 1oroA1 LYS 15 HD3 -0.00 0.14 -0.18 -0.04 1.68 1.59 1oroA1 LYS 15 HE2 0.21 0.05 -0.07 -0.04 2.99 3.13 1oroA1 LYS 15 HE3 0.31 -0.10 -0.05 -0.04 2.99 3.10 1oroA1 GLN 16 H -0.17 0.60 -0.31 -0.55 8.47 8.04 1oroA1 GLN 16 HA -0.15 0.11 0.28 -0.75 4.36 3.84 1oroA1 GLN 16 HB2 -0.13 0.17 -0.01 -0.04 2.15 2.14 1oroA1 GLN 16 HB3 -0.09 -0.09 0.13 -0.04 2.02 1.93 1oroA1 GLN 16 HG2 -0.07 0.05 -0.30 -0.04 2.40 2.03 1oroA1 GLN 16 HG3 -0.05 -0.06 -0.07 -0.04 2.39 2.17 1oroA1 GLN 16 HE21 -0.01 -0.07 0.02 -0.04 6.97 6.87 1oroA1 GLN 16 HE22 -0.03 0.08 -0.02 -0.04 7.69 7.68 1oroA1 VAL 17 H -0.46 0.41 -0.31 -0.55 8.24 7.34 1oroA1 VAL 17 HA -0.67 0.12 0.50 -0.75 4.13 3.33 1oroA1 VAL 17 HB -0.90 0.04 0.05 -0.04 2.12 1.28 1oroA1 VAL 17 HG13 -1.41 -0.04 -0.38 -0.04 0.97 -0.89 1oroA1 VAL 17 HG23 -1.58 0.02 -0.18 -0.04 0.95 -0.82 1oroA1 LEU 18 H -0.41 0.43 -0.19 -0.55 8.37 7.65 1oroA1 LEU 18 HA -0.34 0.28 0.92 -0.75 4.35 4.46 1oroA1 LEU 18 HB2 -0.11 -0.09 -0.13 -0.04 1.64 1.27 1oroA1 LEU 18 HB3 -0.26 0.00 -0.15 -0.04 1.64 1.19 1oroA1 LEU 18 HG -0.61 0.01 -0.32 -0.04 1.64 0.68 1oroA1 LEU 18 HD13 -0.11 0.03 -0.11 -0.04 0.93 0.69 1oroA1 LEU 18 HD23 -0.13 -0.00 -0.11 -0.04 0.89 0.61 1oroA1 LYS 19 H -0.31 0.70 0.23 -0.55 8.42 8.48 1oroA1 LYS 19 HA -0.13 0.20 0.92 -0.75 4.32 4.55 1oroA1 LYS 19 HB2 -0.12 -0.07 -0.05 -0.04 1.87 1.58 1oroA1 LYS 19 HB3 0.25 0.02 -0.17 -0.04 1.79 1.84 1oroA1 LYS 19 HG2 -0.00 0.04 -0.10 -0.04 1.46 1.36 1oroA1 LYS 19 HG3 -0.08 0.09 -0.47 -0.04 1.46 0.95 1oroA1 LYS 19 HD2 0.17 -0.05 -0.13 -0.04 1.69 1.64 1oroA1 LYS 19 HD3 0.20 -0.03 -0.11 -0.04 1.68 1.70 1oroA1 LYS 19 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.93 1oroA1 LYS 19 HE3 -0.00 0.19 -0.01 -0.04 2.99 3.12 1oroA1 PHE 20 H 0.06 0.23 0.12 -0.55 8.34 8.20 1oroA1 PHE 20 HA 0.17 0.17 1.00 -0.75 4.62 5.21 1oroA1 PHE 20 HB2 -0.54 -0.03 0.16 -0.04 3.15 2.70 1oroA1 PHE 20 HB3 -0.81 0.06 0.07 -0.04 3.06 2.33 1oroA1 PHE 20 HD2 -0.01 0.12 0.00 -0.04 7.28 7.35 1oroA1 PHE 20 HE2 -0.06 -0.01 -0.11 -0.04 7.38 7.16 1oroA1 PHE 20 HZ -0.04 -0.03 -0.10 -0.04 7.32 7.11 1oroA1 GLY 21 H 0.50 0.43 -0.21 -0.55 8.43 8.60 1oroA1 GLY 21 HA2 0.21 0.05 0.33 -0.51 4.01 4.09 1oroA1 GLY 21 HA3 -0.08 -0.01 0.32 -0.51 4.01 3.73 1oroA1 GLU 22 H -0.81 0.25 -0.04 -0.55 8.60 7.45 1oroA1 GLU 22 HA -0.04 0.30 0.67 -0.75 4.29 4.46 1oroA1 GLU 22 HB2 -0.18 -0.05 0.04 -0.04 2.09 1.86 1oroA1 GLU 22 HB3 -0.09 -0.00 -0.05 -0.04 1.99 1.81 1oroA1 GLU 22 HG2 -0.01 -0.00 -0.44 -0.04 2.34 1.85 1oroA1 GLU 22 HG3 -0.02 -0.03 -0.09 -0.04 2.34 2.16 1oroA1 PHE 23 H 0.12 0.74 0.24 -0.55 8.34 8.89 1oroA1 PHE 23 HA -0.12 0.16 0.84 -0.75 4.62 4.76 1oroA1 PHE 23 HB2 -0.12 -0.01 -0.08 -0.04 3.15 2.90 1oroA1 PHE 23 HB3 -0.28 0.02 -0.08 -0.04 3.06 2.68 1oroA1 PHE 23 HD2 -0.25 0.09 -0.30 -0.04 7.28 6.79 1oroA1 PHE 23 HE2 -0.06 -0.02 -0.37 -0.04 7.38 6.88 1oroA1 PHE 23 HZ 0.01 0.02 -0.44 -0.04 7.32 6.87 1oroA1 THR 24 H -0.00 0.18 0.08 -0.55 8.28 7.99 1oroA1 THR 24 HA 0.02 0.22 0.82 -0.75 4.39 4.69 1oroA1 THR 24 HB -0.01 -0.04 0.18 -0.04 4.32 4.41 1oroA1 THR 24 HG23 0.00 0.04 -0.06 -0.04 1.22 1.16 1oroA1 LEU 25 H 0.01 0.57 0.23 -0.55 8.37 8.63 1oroA1 LEU 25 HA 0.01 0.04 0.44 -0.75 4.35 4.08 1oroA1 LEU 25 HB2 -0.02 0.20 0.08 -0.04 1.64 1.86 1oroA1 LEU 25 HB3 -0.02 -0.27 0.01 -0.04 1.64 1.31 1oroA1 LEU 25 HG -0.03 -0.09 0.10 -0.04 1.64 1.58 1oroA1 LEU 25 HD13 -0.08 0.02 0.01 -0.04 0.93 0.84 1oroA1 LEU 25 HD23 -0.07 0.01 -0.02 -0.04 0.89 0.77 1oroA1 LYS 26 H 0.01 0.11 0.18 -0.55 8.42 8.16 1oroA1 LYS 26 HA 0.01 0.16 0.37 -0.75 4.32 4.10 1oroA1 LYS 26 HB2 0.01 0.00 0.02 -0.04 1.87 1.86 1oroA1 LYS 26 HB3 0.01 0.05 0.12 -0.04 1.79 1.93 1oroA1 LYS 26 HG2 0.03 0.01 0.08 -0.04 1.46 1.53 1oroA1 LYS 26 HG3 0.03 0.04 0.14 -0.04 1.46 1.64 1oroA1 LYS 26 HD2 0.01 -0.14 0.18 -0.04 1.69 1.70 1oroA1 LYS 26 HD3 0.01 0.02 0.08 -0.04 1.68 1.75 1oroA1 LYS 26 HE2 0.02 -0.00 0.07 -0.04 2.99 3.04 1oroA1 LYS 26 HE3 0.05 0.05 0.09 -0.04 2.99 3.14 1oroA1 SER 27 H -0.01 -0.02 -0.24 -0.55 8.46 7.64 1oroA1 SER 27 HA -0.00 0.12 0.49 -0.75 4.49 4.35 1oroA1 SER 27 HB2 -0.03 0.09 0.05 -0.04 3.95 4.01 1oroA1 SER 27 HB3 -0.01 -0.01 0.08 -0.04 3.93 3.95 1oroA1 GLY 28 H -0.01 0.40 -0.55 -0.55 8.43 7.72 1oroA1 GLY 28 HA2 -0.00 0.06 0.24 -0.51 4.01 3.80 1oroA1 GLY 28 HA3 -0.00 0.18 0.78 -0.51 4.01 4.45 1oroA1 ARG 29 H -0.06 -0.05 -0.29 -0.55 8.46 7.52 1oroA1 ARG 29 HA -0.01 0.12 0.36 -0.75 4.34 4.05 1oroA1 ARG 29 HB2 -0.11 -0.14 -0.04 -0.04 1.90 1.57 1oroA1 ARG 29 HB3 -0.22 0.10 -0.02 -0.04 1.80 1.62 1oroA1 ARG 29 HG2 -0.43 0.08 -0.03 -0.04 1.67 1.25 1oroA1 ARG 29 HG3 -0.20 -0.05 -0.09 -0.04 1.67 1.29 1oroA1 ARG 29 HD2 -0.36 -0.10 -0.04 -0.04 3.22 2.68 1oroA1 ARG 29 HD3 -1.89 0.05 -0.04 -0.04 3.22 1.29 1oroA1 LYS 30 H 0.12 0.20 0.16 -0.55 8.42 8.34 1oroA1 LYS 30 HA 0.04 0.21 0.91 -0.75 4.32 4.73 1oroA1 LYS 30 HB2 0.12 -0.01 0.17 -0.04 1.87 2.11 1oroA1 LYS 30 HB3 0.05 0.01 -0.01 -0.04 1.79 1.80 1oroA1 LYS 30 HG2 0.03 0.04 -0.08 -0.04 1.46 1.42 1oroA1 LYS 30 HG3 0.07 -0.01 0.03 -0.04 1.46 1.51 1oroA1 LYS 30 HD2 0.06 -0.01 -0.01 -0.04 1.69 1.69 1oroA1 LYS 30 HD3 0.02 -0.01 -0.05 -0.04 1.68 1.61 1oroA1 LYS 30 HE2 0.03 -0.01 -0.01 -0.04 2.99 2.95 1oroA1 LYS 30 HE3 0.03 0.03 -0.01 -0.04 2.99 2.99 1oroA1 SER 31 H 0.03 0.77 0.35 -0.55 8.46 9.06 1oroA1 SER 31 HA -0.28 0.24 0.97 -0.75 4.49 4.67 1oroA1 SER 31 HB2 -0.31 -0.07 0.02 -0.04 3.95 3.55 1oroA1 SER 31 HB3 -0.14 0.05 0.16 -0.04 3.93 3.97 1oroA1 PRO 32 HA 0.20 0.43 0.58 -0.51 4.44 5.14 1oroA1 PRO 32 HB2 0.29 -0.04 -0.11 -0.04 2.28 2.38 1oroA1 PRO 32 HB3 0.23 0.00 0.03 -0.04 2.02 2.24 1oroA1 PRO 32 HG2 0.25 0.14 -0.08 -0.04 2.03 2.30 1oroA1 PRO 32 HG3 0.20 0.08 0.02 -0.04 2.03 2.28 1oroA1 PRO 32 HD2 -0.28 0.05 0.18 -0.04 3.68 3.60 1oroA1 PRO 32 HD3 -0.27 0.23 0.33 -0.04 3.65 3.90 1oroA1 TYR 33 H 0.08 0.16 -0.36 -0.55 8.29 7.62 1oroA1 TYR 33 HA 0.19 0.19 0.66 -0.75 4.56 4.85 1oroA1 TYR 33 HB2 -0.37 0.04 0.02 -0.04 3.06 2.72 1oroA1 TYR 33 HB3 0.28 0.05 -0.23 -0.04 2.98 3.05 1oroA1 TYR 33 HD2 -0.11 0.01 -0.22 -0.04 7.15 6.79 1oroA1 TYR 33 HE2 -0.08 -0.01 -0.13 -0.04 6.85 6.58 1oroA1 PHE 34 H -0.22 0.64 0.28 -0.55 8.34 8.49 1oroA1 PHE 34 HA -0.60 0.06 0.80 -0.75 4.62 4.13 1oroA1 PHE 34 HB2 -2.27 0.02 -0.31 -0.04 3.15 0.55 1oroA1 PHE 34 HB3 -1.34 0.01 -0.04 -0.04 3.06 1.64 1oroA1 PHE 34 HD2 -0.45 -0.00 -0.09 -0.04 7.28 6.70 1oroA1 PHE 34 HE2 -0.19 0.00 -0.07 -0.04 7.38 7.08 1oroA1 PHE 34 HZ -0.16 -0.03 -0.07 -0.04 7.32 7.02 1oroA1 PHE 35 H -0.56 0.20 0.15 -0.55 8.34 7.57 1oroA1 PHE 35 HA -0.55 0.48 1.04 -0.75 4.62 4.84 1oroA1 PHE 35 HB2 -0.14 0.00 -0.15 -0.04 3.15 2.83 1oroA1 PHE 35 HB3 -0.24 -0.07 0.03 -0.04 3.06 2.74 1oroA1 PHE 35 HD2 -0.16 -0.02 -0.19 -0.04 7.28 6.88 1oroA1 PHE 35 HE2 -0.00 -0.01 -0.12 -0.04 7.38 7.21 1oroA1 PHE 35 HZ 0.41 0.04 -0.10 -0.04 7.32 7.63 1oroA1 ASN 36 H -1.22 0.65 0.12 -0.55 8.53 7.54 1oroA1 ASN 36 HA -0.41 0.02 0.72 -0.75 4.76 4.33 1oroA1 ASN 36 HB2 -0.93 0.08 -0.20 -0.04 2.88 1.79 1oroA1 ASN 36 HB3 -0.60 0.16 0.11 -0.04 2.79 2.42 1oroA1 ASN 36 HD21 -0.03 0.01 -0.04 -0.04 7.03 6.93 1oroA1 ASN 36 HD22 0.08 0.08 -0.04 -0.04 7.74 7.82 1oroA1 ALA 37 H -0.22 0.15 0.06 -0.55 8.40 7.85 1oroA1 ALA 37 HA -0.60 0.13 0.33 -0.75 4.34 3.45 1oroA1 ALA 37 HB3 0.29 0.02 0.09 -0.04 1.41 1.77 1oroA1 GLY 38 H -0.17 0.04 -0.45 -0.55 8.43 7.31 1oroA1 GLY 38 HA2 -0.02 0.09 0.34 -0.51 4.01 3.90 1oroA1 GLY 38 HA3 -0.07 0.03 0.23 -0.51 4.01 3.68 1oroA1 LEU 39 H -0.35 0.41 -0.43 -0.55 8.37 7.46 1oroA1 LEU 39 HA -0.14 0.11 0.59 -0.75 4.35 4.16 1oroA1 LEU 39 HB2 -0.48 0.05 -0.01 -0.04 1.64 1.16 1oroA1 LEU 39 HB3 -0.26 0.10 0.10 -0.04 1.64 1.54 1oroA1 LEU 39 HG -0.22 -0.09 -0.02 -0.04 1.64 1.26 1oroA1 LEU 39 HD13 -0.16 0.05 -0.02 -0.04 0.93 0.76 1oroA1 LEU 39 HD23 -0.09 -0.00 -0.07 -0.04 0.89 0.68 1oroA1 PHE 40 H -0.10 0.53 -0.47 -0.55 8.34 7.75 1oroA1 PHE 40 HA -0.07 0.04 0.64 -0.75 4.62 4.48 1oroA1 PHE 40 HB2 -0.00 0.20 0.22 -0.04 3.15 3.53 1oroA1 PHE 40 HB3 0.07 -0.09 0.04 -0.04 3.06 3.04 1oroA1 PHE 40 HD2 -0.08 0.00 0.06 -0.04 7.28 7.22 1oroA1 PHE 40 HE2 -0.72 -0.01 -0.09 -0.04 7.38 6.52 1oroA1 PHE 40 HZ -0.61 -0.00 -0.08 -0.04 7.32 6.58 1oroA1 ASN 41 H 0.05 0.40 -0.32 -0.55 8.53 8.11 1oroA1 ASN 41 HA 0.05 0.26 0.97 -0.75 4.76 5.29 1oroA1 ASN 41 HB2 0.00 -0.04 0.19 -0.04 2.88 2.99 1oroA1 ASN 41 HB3 -0.00 0.17 -0.03 -0.04 2.79 2.88 1oroA1 ASN 41 HD21 -0.04 0.02 0.03 -0.04 7.03 6.99 1oroA1 ASN 41 HD22 -0.03 0.01 0.02 -0.04 7.74 7.70 1oroA1 THR 42 H 0.10 0.08 -0.12 -0.55 8.28 7.80 1oroA1 THR 42 HA 0.03 0.34 0.97 -0.75 4.39 4.98 1oroA1 THR 42 HB 0.04 -0.05 0.17 -0.04 4.32 4.44 1oroA1 THR 42 HG23 0.03 0.05 -0.16 -0.04 1.22 1.11 1oroA1 GLY 43 H 0.03 0.23 0.15 -0.55 8.43 8.30 1oroA1 GLY 43 HA2 0.02 0.13 0.37 -0.51 4.01 4.02 1oroA1 GLY 43 HA3 0.02 0.12 0.34 -0.51 4.01 3.98 1oroA1 ARG 44 H 0.04 0.13 -0.06 -0.55 8.46 8.01 1oroA1 ARG 44 HA 0.01 0.12 0.48 -0.75 4.34 4.20 1oroA1 ARG 44 HB2 0.03 0.05 0.08 -0.04 1.90 2.02 1oroA1 ARG 44 HB3 0.07 -0.01 0.04 -0.04 1.80 1.85 1oroA1 ARG 44 HG2 0.06 0.00 -0.24 -0.04 1.67 1.45 1oroA1 ARG 44 HG3 -0.00 0.01 0.03 -0.04 1.67 1.67 1oroA1 ARG 44 HD2 0.02 0.02 -0.01 -0.04 3.22 3.21 1oroA1 ARG 44 HD3 0.06 0.01 -0.04 -0.04 3.22 3.21 1oroA1 ASP 45 H 0.12 0.03 -0.32 -0.55 8.40 7.69 1oroA1 ASP 45 HA 0.45 0.09 0.39 -0.75 4.63 4.81 1oroA1 ASP 45 HB2 0.18 0.02 0.03 -0.04 2.71 2.90 1oroA1 ASP 45 HB3 0.36 0.04 -0.01 -0.04 2.70 3.05 1oroA1 LEU 46 H 0.07 0.54 -0.20 -0.55 8.37 8.24 1oroA1 LEU 46 HA 0.01 0.01 0.35 -0.75 4.35 3.97 1oroA1 LEU 46 HB2 0.01 0.14 0.15 -0.04 1.64 1.91 1oroA1 LEU 46 HB3 -0.01 -0.03 -0.06 -0.04 1.64 1.50 1oroA1 LEU 46 HG 0.04 0.09 -0.06 -0.04 1.64 1.67 1oroA1 LEU 46 HD13 -0.00 -0.02 -0.10 -0.04 0.93 0.76 1oroA1 LEU 46 HD23 -0.00 -0.01 -0.04 -0.04 0.89 0.80 1oroA1 ALA 47 H -0.00 0.49 -0.14 -0.55 8.40 8.20 1oroA1 ALA 47 HA -0.03 0.03 0.39 -0.75 4.34 3.98 1oroA1 ALA 47 HB3 -0.03 0.02 0.12 -0.04 1.41 1.48 1oroA1 LEU 48 H -0.12 0.63 -0.09 -0.55 8.37 8.24 1oroA1 LEU 48 HA -0.40 0.04 0.36 -0.75 4.35 3.59 1oroA1 LEU 48 HB2 -0.58 0.08 0.14 -0.04 1.64 1.24 1oroA1 LEU 48 HB3 -0.78 -0.04 -0.01 -0.04 1.64 0.77 1oroA1 LEU 48 HG -0.19 0.11 0.07 -0.04 1.64 1.58 1oroA1 LEU 48 HD13 -0.30 -0.01 -0.03 -0.04 0.93 0.54 1oroA1 LEU 48 HD23 -0.30 -0.01 -0.04 -0.04 0.89 0.49 1oroA1 LEU 49 H -0.04 0.72 -0.09 -0.55 8.37 8.42 1oroA1 LEU 49 HA 0.36 -0.04 0.38 -0.75 4.35 4.29 1oroA1 LEU 49 HB2 -0.17 0.08 0.11 -0.04 1.64 1.61 1oroA1 LEU 49 HB3 -0.02 0.10 0.17 -0.04 1.64 1.85 1oroA1 LEU 49 HG 0.04 -0.02 -0.16 -0.04 1.64 1.47 1oroA1 LEU 49 HD13 0.13 -0.03 0.03 -0.04 0.93 1.02 1oroA1 LEU 49 HD23 0.02 -0.01 -0.04 -0.04 0.89 0.82 1oroA1 GLY 50 H -0.03 0.71 -0.18 -0.55 8.43 8.38 1oroA1 GLY 50 HA2 -0.02 -0.05 0.21 -0.51 4.01 3.64 1oroA1 GLY 50 HA3 -0.03 0.14 0.09 -0.51 4.01 3.70 1oroA1 ARG 51 H -0.16 0.40 -0.32 -0.55 8.46 7.82 1oroA1 ARG 51 HA -0.12 0.04 0.50 -0.75 4.34 4.01 1oroA1 ARG 51 HB2 -0.48 0.08 0.17 -0.04 1.90 1.62 1oroA1 ARG 51 HB3 -0.47 -0.05 0.02 -0.04 1.80 1.26 1oroA1 ARG 51 HG2 -0.45 -0.01 0.01 -0.04 1.67 1.18 1oroA1 ARG 51 HG3 -0.26 0.16 0.03 -0.04 1.67 1.55 1oroA1 ARG 51 HD2 -0.65 -0.02 -0.01 -0.04 3.22 2.50 1oroA1 ARG 51 HD3 -1.89 0.01 -0.03 -0.04 3.22 1.27 1oroA1 PHE 52 H -0.08 0.53 -0.11 -0.55 8.34 8.13 1oroA1 PHE 52 HA -0.05 0.04 0.58 -0.75 4.62 4.43 1oroA1 PHE 52 HB2 0.08 0.09 0.19 -0.04 3.15 3.47 1oroA1 PHE 52 HB3 -0.11 -0.07 0.03 -0.04 3.06 2.87 1oroA1 PHE 52 HD2 0.17 -0.03 -0.07 -0.04 7.28 7.31 1oroA1 PHE 52 HE2 -0.38 -0.05 -0.07 -0.04 7.38 6.84 1oroA1 PHE 52 HZ -0.06 -0.00 -0.18 -0.04 7.32 7.04 1oroA1 TYR 53 H 0.30 0.63 -0.01 -0.55 8.29 8.67 1oroA1 TYR 53 HA -0.06 -0.02 0.30 -0.75 4.56 4.03 1oroA1 TYR 53 HB2 -0.02 0.11 0.13 -0.04 3.06 3.24 1oroA1 TYR 53 HB3 -0.05 0.00 -0.09 -0.04 2.98 2.80 1oroA1 TYR 53 HD2 -0.01 0.12 -0.06 -0.04 7.15 7.16 1oroA1 TYR 53 HE2 0.05 0.06 -0.09 -0.04 6.85 6.82 1oroA1 ALA 54 H 0.05 0.64 -0.16 -0.55 8.40 8.38 1oroA1 ALA 54 HA -0.07 0.01 0.34 -0.75 4.34 3.86 1oroA1 ALA 54 HB3 -0.04 0.04 0.00 -0.04 1.41 1.37 1oroA1 GLU 55 H -0.12 0.41 -0.36 -0.55 8.60 7.99 1oroA1 GLU 55 HA -0.22 0.03 0.39 -0.75 4.29 3.74 1oroA1 GLU 55 HB2 -0.28 0.16 0.26 -0.04 2.09 2.19 1oroA1 GLU 55 HB3 -1.03 -0.10 -0.02 -0.04 1.99 0.80 1oroA1 GLU 55 HG2 -0.09 0.13 0.08 -0.04 2.34 2.41 1oroA1 GLU 55 HG3 -0.19 -0.10 0.04 -0.04 2.34 2.05 1oroA1 ALA 56 H -0.23 0.57 -0.08 -0.55 8.40 8.11 1oroA1 ALA 56 HA -0.08 -0.00 0.37 -0.75 4.34 3.88 1oroA1 ALA 56 HB3 -0.07 0.01 -0.01 -0.04 1.41 1.30 1oroA1 LEU 57 H -0.12 0.57 -0.26 -0.55 8.37 8.01 1oroA1 LEU 57 HA -0.11 -0.03 0.32 -0.75 4.35 3.78 1oroA1 LEU 57 HB2 -0.10 0.01 0.02 -0.04 1.64 1.53 1oroA1 LEU 57 HB3 -0.10 0.12 0.13 -0.04 1.64 1.75 1oroA1 LEU 57 HG -0.09 0.05 -0.21 -0.04 1.64 1.35 1oroA1 LEU 57 HD13 -0.56 -0.03 -0.11 -0.04 0.93 0.20 1oroA1 LEU 57 HD23 -0.25 -0.02 -0.13 -0.04 0.89 0.45 1oroA1 VAL 58 H -0.16 0.68 -0.01 -0.55 8.24 8.20 1oroA1 VAL 58 HA 0.00 0.05 0.42 -0.75 4.13 3.85 1oroA1 VAL 58 HB -0.21 0.07 0.15 -0.04 2.12 2.08 1oroA1 VAL 58 HG13 0.01 -0.01 -0.08 -0.04 0.97 0.85 1oroA1 VAL 58 HG23 -0.31 0.01 0.03 -0.04 0.95 0.64 1oroA1 ASP 59 H -0.10 0.59 -0.16 -0.55 8.40 8.19 1oroA1 ASP 59 HA 0.01 0.00 0.36 -0.75 4.63 4.25 1oroA1 ASP 59 HB2 -0.05 -0.03 0.10 -0.04 2.71 2.69 1oroA1 ASP 59 HB3 -0.01 0.06 0.12 -0.04 2.70 2.83 1oroA1 SER 60 H -0.02 0.36 -0.46 -0.55 8.46 7.80 1oroA1 SER 60 HA 0.02 -0.01 0.45 -0.75 4.49 4.20 1oroA1 SER 60 HB2 -0.00 -0.11 0.05 -0.04 3.95 3.85 1oroA1 SER 60 HB3 -0.02 0.13 0.13 -0.04 3.93 4.12 1oroA1 GLY 61 H 0.03 0.37 -0.25 -0.55 8.43 8.03 1oroA1 GLY 61 HA2 0.05 0.05 0.28 -0.51 4.01 3.88 1oroA1 GLY 61 HA3 0.03 0.02 0.34 -0.51 4.01 3.90 1oroA1 ILE 62 H 0.05 0.05 -0.39 -0.55 8.25 7.41 1oroA1 ILE 62 HA 0.06 0.06 0.56 -0.75 4.18 4.10 1oroA1 ILE 62 HB 0.02 -0.04 -0.04 -0.04 1.89 1.79 1oroA1 ILE 62 HG12 0.03 0.02 -0.03 -0.04 1.49 1.47 1oroA1 ILE 62 HG13 0.02 0.06 -0.15 -0.04 1.21 1.09 1oroA1 ILE 62 HG23 0.06 0.00 -0.24 -0.04 0.93 0.72 1oroA1 ILE 62 HD13 -0.00 -0.01 -0.05 -0.04 0.88 0.78 1oroA1 GLU 63 H 0.09 0.11 0.15 -0.55 8.60 8.39 1oroA1 GLU 63 HA 0.11 0.14 0.66 -0.75 4.29 4.45 1oroA1 GLU 63 HB2 0.05 -0.04 0.12 -0.04 2.09 2.18 1oroA1 GLU 63 HB3 0.02 -0.01 -0.01 -0.04 1.99 1.96 1oroA1 GLU 63 HG2 0.01 0.03 -0.01 -0.04 2.34 2.33 1oroA1 GLU 63 HG3 0.04 0.08 0.01 -0.04 2.34 2.43 1oroA1 PHE 64 H -0.10 0.34 0.18 -0.55 8.34 8.21 1oroA1 PHE 64 HA 0.01 0.05 0.53 -0.75 4.62 4.45 1oroA1 PHE 64 HB2 0.02 0.01 -0.03 -0.04 3.15 3.11 1oroA1 PHE 64 HB3 0.01 0.05 -0.36 -0.04 3.06 2.72 1oroA1 PHE 64 HD2 0.02 0.08 -0.34 -0.04 7.28 6.99 1oroA1 PHE 64 HE2 0.00 0.02 -0.18 -0.04 7.38 7.18 1oroA1 PHE 64 HZ -0.01 -0.02 -0.14 -0.04 7.32 7.10 1oroA1 ASP 65 H 0.11 0.79 0.38 -0.55 8.40 9.13 1oroA1 ASP 65 HA -0.14 0.19 1.01 -0.75 4.63 4.93 1oroA1 ASP 65 HB2 0.02 0.03 0.15 -0.04 2.71 2.86 1oroA1 ASP 65 HB3 -0.02 0.03 0.10 -0.04 2.70 2.77 1oroA1 LEU 66 H 0.17 0.26 0.23 -0.55 8.37 8.48 1oroA1 LEU 66 HA 0.15 0.27 0.66 -0.75 4.35 4.68 1oroA1 LEU 66 HB2 0.10 0.10 -0.13 -0.04 1.64 1.66 1oroA1 LEU 66 HB3 0.06 0.05 -0.26 -0.04 1.64 1.44 1oroA1 LEU 66 HG 0.07 -0.04 -0.25 -0.04 1.64 1.37 1oroA1 LEU 66 HD13 0.15 -0.03 -0.61 -0.04 0.93 0.39 1oroA1 LEU 66 HD23 0.02 -0.02 -0.21 -0.04 0.89 0.64 1oroA1 LEU 67 H 0.21 0.64 0.30 -0.55 8.37 8.97 1oroA1 LEU 67 HA 0.16 0.24 0.90 -0.75 4.35 4.90 1oroA1 LEU 67 HB2 0.20 -0.03 0.18 -0.04 1.64 1.94 1oroA1 LEU 67 HB3 0.11 -0.03 0.03 -0.04 1.64 1.71 1oroA1 LEU 67 HG 0.32 0.02 -0.14 -0.04 1.64 1.80 1oroA1 LEU 67 HD13 0.12 0.00 -0.10 -0.04 0.93 0.90 1oroA1 LEU 67 HD23 -0.03 0.01 -0.10 -0.04 0.89 0.73 1oroA1 PHE 68 H 0.21 0.64 0.28 -0.55 8.34 8.92 1oroA1 PHE 68 HA 0.07 0.36 0.97 -0.75 4.62 5.26 1oroA1 PHE 68 HB2 0.02 0.03 -0.21 -0.04 3.15 2.95 1oroA1 PHE 68 HB3 0.02 -0.07 -0.03 -0.04 3.06 2.93 1oroA1 PHE 68 HD2 -0.00 -0.02 -0.24 -0.04 7.28 6.98 1oroA1 PHE 68 HE2 -0.02 -0.04 -0.19 -0.04 7.38 7.09 1oroA1 PHE 68 HZ -0.00 -0.03 -0.09 -0.04 7.32 7.15 1oroA1 GLY 69 H -0.37 0.66 0.34 -0.55 8.43 8.50 1oroA1 GLY 69 HA2 -0.15 0.31 1.06 -0.51 4.01 4.72 1oroA1 GLY 69 HA3 -0.16 0.07 0.18 -0.51 4.01 3.60 1oroA1 PRO 70 HA -0.23 0.05 0.59 -0.51 4.44 4.34 1oroA1 PRO 70 HB2 0.00 -0.07 -0.00 -0.04 2.28 2.17 1oroA1 PRO 70 HB3 0.07 0.05 0.07 -0.04 2.02 2.17 1oroA1 PRO 70 HG2 0.07 -0.00 0.03 -0.04 2.03 2.09 1oroA1 PRO 70 HG3 0.18 0.05 -0.02 -0.04 2.03 2.21 1oroA1 PRO 70 HD2 -0.05 -0.00 0.35 -0.04 3.68 3.93 1oroA1 PRO 70 HD3 -0.05 0.37 0.30 -0.04 3.65 4.22 1oroA1 ALA 71 H -0.11 0.14 0.18 -0.55 8.40 8.06 1oroA1 ALA 71 HA -0.26 0.07 0.58 -0.75 4.34 3.98 1oroA1 ALA 71 HB3 -0.45 0.10 0.12 -0.04 1.41 1.14 1oroA1 TYR 72 H 0.20 0.02 0.15 -0.55 8.29 8.11 1oroA1 TYR 72 HA -0.07 0.06 0.51 -0.75 4.56 4.32 1oroA1 TYR 72 HB2 -0.02 0.01 0.16 -0.04 3.06 3.17 1oroA1 TYR 72 HB3 -0.04 0.07 0.02 -0.04 2.98 2.98 1oroA1 TYR 72 HD2 -0.02 0.02 -0.01 -0.04 7.15 7.10 1oroA1 TYR 72 HE2 0.00 0.04 0.01 -0.04 6.85 6.86 1oroA1 LYS 73 H 0.09 0.06 0.14 -0.55 8.42 8.14 1oroA1 LYS 73 HA 0.03 0.09 0.37 -0.75 4.32 4.05 1oroA1 LYS 73 HB2 0.03 0.00 0.09 -0.04 1.87 1.95 1oroA1 LYS 73 HB3 0.03 -0.03 0.03 -0.04 1.79 1.78 1oroA1 LYS 73 HG2 0.03 0.05 0.08 -0.04 1.46 1.59 1oroA1 LYS 73 HG3 0.06 -0.04 0.15 -0.04 1.46 1.59 1oroA1 LYS 73 HD2 0.04 -0.07 0.06 -0.04 1.69 1.69 1oroA1 LYS 73 HD3 0.04 0.05 0.06 -0.04 1.68 1.79 1oroA1 LYS 73 HE2 0.05 0.05 0.06 -0.04 2.99 3.11 1oroA1 LYS 73 HE3 0.04 -0.01 0.06 -0.04 2.99 3.03 1oroA1 GLY 74 H -0.04 0.36 -0.14 -0.55 8.43 8.07 1oroA1 GLY 74 HA2 -0.06 -0.02 0.48 -0.51 4.01 3.90 1oroA1 GLY 74 HA3 -0.09 0.10 0.39 -0.51 4.01 3.90 1oroA1 ILE 75 H -0.15 0.40 -0.35 -0.55 8.25 7.60 1oroA1 ILE 75 HA -0.27 0.04 0.28 -0.75 4.18 3.48 1oroA1 ILE 75 HB -0.26 0.11 0.11 -0.04 1.89 1.81 1oroA1 ILE 75 HG12 -0.61 0.03 -0.08 -0.04 1.49 0.79 1oroA1 ILE 75 HG13 -0.28 -0.01 -0.09 -0.04 1.21 0.79 1oroA1 ILE 75 HG23 -0.82 -0.01 -0.12 -0.04 0.93 -0.07 1oroA1 ILE 75 HD13 -0.46 0.01 0.05 -0.04 0.88 0.44 1oroA1 PRO 76 HA -0.11 0.07 0.52 -0.51 4.44 4.41 1oroA1 PRO 76 HB2 -0.05 0.04 -0.01 -0.04 2.28 2.21 1oroA1 PRO 76 HB3 -0.06 0.03 0.08 -0.04 2.02 2.03 1oroA1 PRO 76 HG2 -0.04 0.09 0.09 -0.04 2.03 2.12 1oroA1 PRO 76 HG3 -0.03 0.03 0.05 -0.04 2.03 2.05 1oroA1 PRO 76 HD2 -0.08 0.23 0.04 -0.04 3.68 3.82 1oroA1 PRO 76 HD3 -0.09 0.09 0.09 -0.04 3.65 3.70 1oroA1 ILE 77 H -0.11 0.29 -0.33 -0.55 8.25 7.55 1oroA1 ILE 77 HA -0.20 0.03 0.30 -0.75 4.18 3.54 1oroA1 ILE 77 HB -0.18 0.10 -0.02 -0.04 1.89 1.75 1oroA1 ILE 77 HG12 -0.10 -0.03 -0.06 -0.04 1.49 1.26 1oroA1 ILE 77 HG13 -0.07 0.21 0.06 -0.04 1.21 1.37 1oroA1 ILE 77 HG23 -0.72 0.00 -0.17 -0.04 0.93 0.00 1oroA1 ILE 77 HD13 -0.01 -0.04 -0.20 -0.04 0.88 0.59 1oroA1 ALA 78 H -0.12 0.72 -0.06 -0.55 8.40 8.40 1oroA1 ALA 78 HA -0.06 0.01 0.35 -0.75 4.34 3.89 1oroA1 ALA 78 HB3 0.02 0.02 -0.00 -0.04 1.41 1.41 1oroA1 THR 79 H -0.11 0.50 -0.26 -0.55 8.28 7.86 1oroA1 THR 79 HA -0.30 0.02 0.36 -0.75 4.39 3.72 1oroA1 THR 79 HB -0.13 0.08 0.21 -0.04 4.32 4.43 1oroA1 THR 79 HG23 -0.17 -0.02 -0.08 -0.04 1.22 0.90 1oroA1 THR 80 H -0.11 0.68 0.00 -0.55 8.28 8.30 1oroA1 THR 80 HA -0.07 -0.01 0.33 -0.75 4.39 3.89 1oroA1 THR 80 HB -0.06 -0.03 0.08 -0.04 4.32 4.26 1oroA1 THR 80 HG23 -0.11 0.03 0.05 -0.04 1.22 1.15 1oroA1 THR 81 H -0.11 0.58 -0.25 -0.55 8.28 7.95 1oroA1 THR 81 HA -0.01 0.06 0.47 -0.75 4.39 4.16 1oroA1 THR 81 HB -0.05 0.09 0.09 -0.04 4.32 4.42 1oroA1 THR 81 HG23 0.03 -0.02 -0.14 -0.04 1.22 1.05 1oroA1 ALA 82 H -0.05 0.58 -0.17 -0.55 8.40 8.21 1oroA1 ALA 82 HA 0.04 0.02 0.41 -0.75 4.34 4.06 1oroA1 ALA 82 HB3 -0.05 0.05 0.14 -0.04 1.41 1.51 1oroA1 VAL 83 H -0.06 0.52 -0.04 -0.55 8.24 8.11 1oroA1 VAL 83 HA -0.03 0.03 0.43 -0.75 4.13 3.80 1oroA1 VAL 83 HB -0.04 -0.05 0.09 -0.04 2.12 2.07 1oroA1 VAL 83 HG13 -0.08 0.09 0.02 -0.04 0.97 0.96 1oroA1 VAL 83 HG23 -0.02 0.03 -0.04 -0.04 0.95 0.88 1oroA1 ALA 84 H 0.03 0.55 -0.28 -0.55 8.40 8.15 1oroA1 ALA 84 HA 0.27 -0.03 0.33 -0.75 4.34 4.16 1oroA1 ALA 84 HB3 0.08 0.02 -0.07 -0.04 1.41 1.40 1oroA1 LEU 85 H 0.08 0.58 -0.14 -0.55 8.37 8.33 1oroA1 LEU 85 HA 0.19 0.01 0.45 -0.75 4.35 4.24 1oroA1 LEU 85 HB2 0.07 0.15 0.21 -0.04 1.64 2.03 1oroA1 LEU 85 HB3 0.08 -0.00 0.01 -0.04 1.64 1.69 1oroA1 LEU 85 HG 0.04 0.08 0.06 -0.04 1.64 1.78 1oroA1 LEU 85 HD13 0.18 -0.02 -0.10 -0.04 0.93 0.94 1oroA1 LEU 85 HD23 -0.06 -0.01 -0.01 -0.04 0.89 0.77 1oroA1 ALA 86 H 0.04 0.43 -0.13 -0.55 8.40 8.20 1oroA1 ALA 86 HA 0.01 0.01 0.33 -0.75 4.34 3.95 1oroA1 ALA 86 HB3 -0.01 0.00 0.14 -0.04 1.41 1.50 1oroA1 GLU 87 H -0.07 0.76 0.08 -0.55 8.60 8.83 1oroA1 GLU 87 HA -0.16 0.04 0.40 -0.75 4.29 3.82 1oroA1 GLU 87 HB2 -0.42 0.05 0.08 -0.04 2.09 1.76 1oroA1 GLU 87 HB3 -0.50 -0.06 0.02 -0.04 1.99 1.41 1oroA1 GLU 87 HG2 -0.13 -0.04 0.02 -0.04 2.34 2.15 1oroA1 GLU 87 HG3 -0.10 0.14 0.12 -0.04 2.34 2.45 1oroA1 HIS 88 H -0.01 0.57 -0.15 -0.55 8.41 8.27 1oroA1 HIS 88 HA -0.14 0.18 1.02 -0.75 4.63 4.94 1oroA1 HIS 88 HB2 -0.09 0.13 0.06 -0.04 3.26 3.31 1oroA1 HIS 88 HB3 -0.27 -0.07 0.13 -0.04 3.20 2.95 1oroA1 HIS 88 HD2 -0.10 0.01 -0.02 -0.04 6.97 6.81 1oroA1 HIS 88 HE1 -0.07 -0.05 -0.06 -0.04 7.75 7.53 1oroA1 HIS 89 H 0.07 0.28 -0.11 -0.55 8.41 8.11 1oroA1 HIS 89 HA 0.01 0.15 0.88 -0.75 4.63 4.92 1oroA1 HIS 89 HB2 0.03 0.08 0.15 -0.04 3.26 3.48 1oroA1 HIS 89 HB3 0.02 -0.04 0.14 -0.04 3.20 3.27 1oroA1 HIS 89 HD2 0.06 0.11 -0.24 -0.04 6.97 6.85 1oroA1 HIS 89 HE1 -0.06 -0.06 -0.06 -0.04 7.75 7.53 1oroA1 ASP 90 H 0.01 0.19 0.01 -0.55 8.40 8.07 1oroA1 ASP 90 HA -0.00 0.10 0.37 -0.75 4.63 4.34 1oroA1 ASP 90 HB2 0.01 0.13 -0.09 -0.04 2.71 2.72 1oroA1 ASP 90 HB3 -0.00 -0.07 0.20 -0.04 2.70 2.79 1oroA1 LEU 91 H 0.05 0.42 -0.30 -0.55 8.37 8.00 1oroA1 LEU 91 HA 0.00 0.14 0.83 -0.75 4.35 4.57 1oroA1 LEU 91 HB2 0.06 -0.06 -0.06 -0.04 1.64 1.53 1oroA1 LEU 91 HB3 -0.00 -0.02 -0.13 -0.04 1.64 1.44 1oroA1 LEU 91 HG 0.06 0.26 -0.25 -0.04 1.64 1.66 1oroA1 LEU 91 HD13 0.02 -0.02 -0.05 -0.04 0.93 0.84 1oroA1 LEU 91 HD23 -0.03 0.01 0.00 -0.04 0.89 0.83 1oroA1 ASP 92 H -0.01 0.23 0.00 -0.55 8.40 8.08 1oroA1 ASP 92 HA 0.01 0.10 0.76 -0.75 4.63 4.75 1oroA1 ASP 92 HB2 -0.00 -0.00 0.00 -0.04 2.71 2.67 1oroA1 ASP 92 HB3 -0.00 0.01 0.18 -0.04 2.70 2.84 1oroA1 LEU 93 H 0.04 0.22 0.04 -0.55 8.37 8.12 1oroA1 LEU 93 HA 0.00 0.29 1.02 -0.75 4.35 4.92 1oroA1 LEU 93 HB2 0.09 -0.06 -0.02 -0.04 1.64 1.62 1oroA1 LEU 93 HB3 0.11 0.08 -0.07 -0.04 1.64 1.72 1oroA1 LEU 93 HG -0.09 0.00 -0.32 -0.04 1.64 1.19 1oroA1 LEU 93 HD13 -0.01 -0.01 -0.19 -0.04 0.93 0.68 1oroA1 LEU 93 HD23 -0.29 0.08 -0.18 -0.04 0.89 0.45 1oroA1 PRO 94 HA 0.12 -0.01 0.58 -0.51 4.44 4.62 1oroA1 PRO 94 HB2 0.05 0.01 0.06 -0.04 2.28 2.37 1oroA1 PRO 94 HB3 0.03 -0.05 0.15 -0.04 2.02 2.10 1oroA1 PRO 94 HG2 0.01 0.06 0.13 -0.04 2.03 2.19 1oroA1 PRO 94 HG3 0.02 -0.01 0.10 -0.04 2.03 2.10 1oroA1 PRO 94 HD2 0.02 0.53 0.46 -0.04 3.68 4.66 1oroA1 PRO 94 HD3 0.00 0.18 0.35 -0.04 3.65 4.14 1oroA1 TYR 95 H 0.24 0.10 0.30 -0.55 8.29 8.38 1oroA1 TYR 95 HA 0.09 0.27 1.02 -0.75 4.56 5.18 1oroA1 TYR 95 HB2 0.07 0.01 0.09 -0.04 3.06 3.19 1oroA1 TYR 95 HB3 0.06 0.05 -0.03 -0.04 2.98 3.02 1oroA1 TYR 95 HD2 0.11 0.00 -0.02 -0.04 7.15 7.19 1oroA1 TYR 95 HE2 0.28 -0.01 -0.07 -0.04 6.85 7.01 1oroA1 CYS 96 H 0.12 0.48 0.38 -0.55 8.50 8.92 1oroA1 CYS 96 HA -0.47 0.23 0.78 -0.75 4.58 4.37 1oroA1 CYS 96 HB2 -0.07 0.12 -0.29 -0.04 2.97 2.69 1oroA1 CYS 96 HB3 0.17 -0.06 -0.17 -0.04 2.97 2.87 1oroA1 PHE 97 H -0.46 0.70 0.44 -0.55 8.34 8.47 1oroA1 PHE 97 HA -0.69 0.06 0.54 -0.75 4.62 3.79 1oroA1 PHE 97 HB2 -0.27 0.03 0.20 -0.04 3.15 3.07 1oroA1 PHE 97 HB3 -0.21 -0.01 0.09 -0.04 3.06 2.89 1oroA1 PHE 97 HD2 -0.02 0.09 -0.25 -0.04 7.28 7.06 1oroA1 PHE 97 HE2 0.13 -0.01 -0.13 -0.04 7.38 7.33 1oroA1 PHE 97 HZ 0.03 -0.01 -0.09 -0.04 7.32 7.21 1oroA1 ASN 98 H -0.05 0.08 0.23 -0.55 8.53 8.24 1oroA1 ASN 98 HA 0.01 0.38 1.14 -0.75 4.76 5.54 1oroA1 ASN 98 HB2 0.08 0.17 0.14 -0.04 2.88 3.23 1oroA1 ASN 98 HB3 0.27 -0.02 0.03 -0.04 2.79 3.03 1oroA1 ASN 98 HD21 0.03 -0.07 -0.10 -0.04 7.03 6.85 1oroA1 ASN 98 HD22 0.05 0.21 -0.24 -0.04 7.74 7.71 1oroA1 ARG 99 H 0.01 0.65 0.33 -0.55 8.46 8.89 1oroA1 ARG 99 HA -0.03 0.07 0.80 -0.75 4.34 4.43 1oroA1 ARG 99 HB2 0.00 0.03 0.16 -0.04 1.90 2.05 1oroA1 ARG 99 HB3 0.01 0.01 0.10 -0.04 1.80 1.88 1oroA1 ARG 99 HG2 0.04 -0.02 -0.08 -0.04 1.67 1.57 1oroA1 ARG 99 HG3 -0.02 0.02 -0.28 -0.04 1.67 1.34 1oroA1 ARG 99 HD2 -0.00 0.10 0.03 -0.04 3.22 3.31 1oroA1 ARG 99 HD3 0.02 -0.02 -0.03 -0.04 3.22 3.15 1oroA1 LYS 100 H -0.06 0.13 0.11 -0.55 8.42 8.05 1oroA1 LYS 100 HA 0.01 0.11 0.43 -0.75 4.32 4.12 1oroA1 LYS 100 HB2 0.07 -0.01 0.10 -0.04 1.87 1.99 1oroA1 LYS 100 HB3 0.06 0.03 0.14 -0.04 1.79 1.98 1oroA1 LYS 100 HG2 0.01 0.03 -0.01 -0.04 1.46 1.45 1oroA1 LYS 100 HG3 -0.13 -0.05 -0.02 -0.04 1.46 1.21 1oroA1 LYS 100 HD2 0.29 -0.01 -0.02 -0.04 1.69 1.91 1oroA1 LYS 100 HD3 0.11 0.02 0.01 -0.04 1.68 1.78 1oroA1 LYS 100 HE2 0.07 0.03 -0.02 -0.04 2.99 3.03 1oroA1 LYS 100 HE3 0.07 -0.07 -0.41 -0.04 2.99 2.53 1oroA1 GLU 101 H 0.02 0.18 -0.56 -0.55 8.60 7.69 1oroA1 GLU 101 HA 0.02 0.11 0.56 -0.75 4.29 4.23 1oroA1 GLU 101 HB2 0.04 -0.08 -0.14 -0.04 2.09 1.87 1oroA1 GLU 101 HB3 0.03 0.08 -0.04 -0.04 1.99 2.01 1oroA1 GLU 101 HG2 0.04 0.09 -0.30 -0.04 2.34 2.13 1oroA1 GLU 101 HG3 0.04 -0.03 -0.07 -0.04 2.34 2.24 1oroA1 ALA 102 H 0.02 0.12 0.05 -0.55 8.40 8.03 1oroA1 ALA 102 HA 0.01 0.15 0.27 -0.75 4.34 4.01 1oroA1 ALA 102 HB3 0.01 0.01 -0.05 -0.04 1.41 1.34 1oroA1 LYS 103 H 0.01 0.44 0.11 -0.55 8.42 8.43 1oroA1 LYS 103 HA 0.03 0.01 0.46 -0.75 4.32 4.08 1oroA1 LYS 103 HB2 0.01 0.08 0.07 -0.04 1.87 2.00 1oroA1 LYS 103 HB3 0.02 -0.08 0.06 -0.04 1.79 1.74 1oroA1 LYS 103 HG2 0.05 -0.03 -0.39 -0.04 1.46 1.05 1oroA1 LYS 103 HG3 0.04 -0.04 -0.04 -0.04 1.46 1.38 1oroA1 LYS 103 HD2 0.01 0.01 -0.02 -0.04 1.69 1.65 1oroA1 LYS 103 HD3 0.01 -0.06 -0.03 -0.04 1.68 1.56 1oroA1 LYS 103 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.93 1oroA1 LYS 103 HE3 -0.01 0.21 0.04 -0.04 2.99 3.19 1oroA1 ASP 104 H 0.04 0.17 0.18 -0.55 8.40 8.24 1oroA1 ASP 104 HA 0.02 0.07 0.31 -0.75 4.63 4.28 1oroA1 ASP 104 HB2 0.03 0.04 0.13 -0.04 2.71 2.87 1oroA1 ASP 104 HB3 0.05 -0.07 0.14 -0.04 2.70 2.78 1oroA1 HIS 105 H 0.13 0.05 -0.17 -0.55 8.41 7.87 1oroA1 HIS 105 HA 0.00 0.16 0.72 -0.75 4.63 4.75 1oroA1 HIS 105 HB2 0.01 -0.03 0.08 -0.04 3.26 3.28 1oroA1 HIS 105 HB3 0.01 -0.02 0.20 -0.04 3.20 3.34 1oroA1 HIS 105 HD2 0.00 0.02 -0.29 -0.04 6.97 6.66 1oroA1 HIS 105 HE1 0.00 -0.00 -0.00 -0.04 7.75 7.71 1oroA1 GLY 106 H 0.07 0.46 0.14 -0.55 8.43 8.55 1oroA1 GLY 106 HA2 0.10 0.02 0.29 -0.51 4.01 3.92 1oroA1 GLY 106 HA3 0.06 0.05 0.66 -0.51 4.01 4.27 1oroA1 GLU 107 H 0.02 0.10 0.21 -0.55 8.60 8.39 1oroA1 GLU 107 HA 0.01 0.22 0.82 -0.75 4.29 4.58 1oroA1 GLU 107 HB2 0.01 0.00 -0.07 -0.04 2.09 1.99 1oroA1 GLU 107 HB3 0.00 0.02 0.04 -0.04 1.99 2.01 1oroA1 GLU 107 HG2 -0.00 0.00 0.04 -0.04 2.34 2.34 1oroA1 GLU 107 HG3 -0.00 0.01 0.16 -0.04 2.34 2.46 1oroA1 GLY 108 H 0.00 0.02 0.12 -0.55 8.43 8.02 1oroA1 GLY 108 HA2 -0.03 0.11 0.42 -0.51 4.01 4.01 1oroA1 GLY 108 HA3 -0.03 0.06 0.34 -0.51 4.01 3.87 1oroA1 GLY 109 H -0.00 0.05 -0.34 -0.55 8.43 7.59 1oroA1 GLY 109 HA2 -0.00 0.03 0.24 -0.51 4.01 3.77 1oroA1 GLY 109 HA3 -0.01 0.12 0.52 -0.51 4.01 4.13 1oroA1 ASN 110 H -0.01 0.20 0.16 -0.55 8.53 8.33 1oroA1 ASN 110 HA -0.01 0.20 0.85 -0.75 4.76 5.05 1oroA1 ASN 110 HB2 0.01 0.16 0.19 -0.04 2.88 3.20 1oroA1 ASN 110 HB3 0.00 -0.07 -0.14 -0.04 2.79 2.55 1oroA1 ASN 110 HD21 0.02 0.03 -0.04 -0.04 7.03 6.99 1oroA1 ASN 110 HD22 0.03 0.02 0.03 -0.04 7.74 7.78 1oroA1 LEU 111 H -0.05 0.34 -0.08 -0.55 8.37 8.03 1oroA1 LEU 111 HA -0.09 0.23 1.14 -0.75 4.35 4.88 1oroA1 LEU 111 HB2 -0.06 0.06 0.09 -0.04 1.64 1.69 1oroA1 LEU 111 HB3 -0.09 0.08 -0.04 -0.04 1.64 1.55 1oroA1 LEU 111 HG -0.01 -0.14 -0.22 -0.04 1.64 1.22 1oroA1 LEU 111 HD13 -0.03 0.02 -0.03 -0.04 0.93 0.84 1oroA1 LEU 111 HD23 0.08 0.03 -0.11 -0.04 0.89 0.85 1oroA1 VAL 112 H -0.41 0.69 0.37 -0.55 8.24 8.33 1oroA1 VAL 112 HA -0.31 0.15 0.87 -0.75 4.13 4.08 1oroA1 VAL 112 HB -1.90 -0.04 0.00 -0.04 2.12 0.15 1oroA1 VAL 112 HG13 -0.28 -0.01 -0.05 -0.04 0.97 0.59 1oroA1 VAL 112 HG23 -0.21 0.01 -0.31 -0.04 0.95 0.40 1oroA1 GLY 113 H -0.29 0.16 0.17 -0.55 8.43 7.93 1oroA1 GLY 113 HA2 -0.39 -0.04 0.32 -0.51 4.01 3.40 1oroA1 GLY 113 HA3 -0.68 0.20 0.97 -0.51 4.01 3.99 1oroA1 SER 114 H -0.24 0.49 0.31 -0.55 8.46 8.47 1oroA1 SER 114 HA -0.07 0.03 0.47 -0.75 4.49 4.16 1oroA1 SER 114 HB2 -0.04 0.08 0.01 -0.04 3.95 3.96 1oroA1 SER 114 HB3 -0.03 -0.02 0.14 -0.04 3.93 3.99 1oroA1 ALA 115 H -0.04 0.07 0.12 -0.55 8.40 8.00 1oroA1 ALA 115 HA -0.05 0.05 0.40 -0.75 4.34 4.00 1oroA1 ALA 115 HB3 -0.03 0.01 0.03 -0.04 1.41 1.38 1oroA1 LEU 116 H -0.04 0.12 0.06 -0.55 8.37 7.96 1oroA1 LEU 116 HA -0.02 0.06 0.33 -0.75 4.35 3.97 1oroA1 LEU 116 HB2 -0.03 -0.01 0.02 -0.04 1.64 1.57 1oroA1 LEU 116 HB3 -0.06 0.02 0.16 -0.04 1.64 1.72 1oroA1 LEU 116 HG -0.12 0.04 -0.14 -0.04 1.64 1.38 1oroA1 LEU 116 HD13 -0.10 -0.01 -0.21 -0.04 0.93 0.57 1oroA1 LEU 116 HD23 -0.19 -0.01 -0.19 -0.04 0.89 0.46 1oroA1 GLN 117 H -0.01 0.40 0.17 -0.55 8.47 8.48 1oroA1 GLN 117 HA -0.03 0.19 0.62 -0.75 4.36 4.38 1oroA1 GLN 117 HB2 -0.02 -0.04 -0.03 -0.04 2.15 2.02 1oroA1 GLN 117 HB3 -0.02 0.11 -0.20 -0.04 2.02 1.86 1oroA1 GLN 117 HG2 -0.02 0.15 -0.28 -0.04 2.40 2.21 1oroA1 GLN 117 HG3 -0.01 -0.02 -0.14 -0.04 2.39 2.18 1oroA1 GLN 117 HE21 -0.02 -0.02 -0.08 -0.04 6.97 6.81 1oroA1 GLN 117 HE22 -0.02 0.05 -0.23 -0.04 7.69 7.44 1oroA1 GLY 118 H -0.02 0.21 0.13 -0.55 8.43 8.21 1oroA1 GLY 118 HA2 -0.00 0.05 0.32 -0.51 4.01 3.87 1oroA1 GLY 118 HA3 0.00 0.13 0.68 -0.51 4.01 4.31 1oroA1 ARG 119 H 0.02 0.14 0.14 -0.55 8.46 8.21 1oroA1 ARG 119 HA 0.02 0.22 0.68 -0.75 4.34 4.52 1oroA1 ARG 119 HB2 0.06 -0.15 0.16 -0.04 1.90 1.94 1oroA1 ARG 119 HB3 0.07 0.14 0.04 -0.04 1.80 2.00 1oroA1 ARG 119 HG2 0.02 0.07 -0.07 -0.04 1.67 1.66 1oroA1 ARG 119 HG3 0.02 -0.11 -0.02 -0.04 1.67 1.52 1oroA1 ARG 119 HD2 0.04 0.11 -0.09 -0.04 3.22 3.24 1oroA1 ARG 119 HD3 0.02 0.01 -0.05 -0.04 3.22 3.15 1oroA1 VAL 120 H 0.01 0.91 0.39 -0.55 8.24 9.01 1oroA1 VAL 120 HA 0.10 0.18 0.73 -0.75 4.13 4.38 1oroA1 VAL 120 HB -0.05 -0.01 0.02 -0.04 2.12 2.05 1oroA1 VAL 120 HG13 0.02 -0.03 -0.36 -0.04 0.97 0.56 1oroA1 VAL 120 HG23 -0.04 0.04 -0.26 -0.04 0.95 0.65 1oroA1 MET 121 H 0.14 0.81 0.33 -0.55 8.47 9.20 1oroA1 MET 121 HA -0.03 0.14 0.82 -0.75 4.52 4.70 1oroA1 MET 121 HB2 -0.30 0.03 -0.08 -0.04 2.15 1.76 1oroA1 MET 121 HB3 -0.13 0.01 0.13 -0.04 2.03 1.99 1oroA1 MET 121 HG2 -0.75 0.02 -0.17 -0.04 2.63 1.69 1oroA1 MET 121 HG3 -0.21 -0.06 -0.31 -0.04 2.56 1.94 1oroA1 MET 121 HE3 -0.23 0.02 -0.27 -0.04 2.10 1.57 1oroA1 LEU 122 H 0.02 0.52 0.21 -0.55 8.37 8.58 1oroA1 LEU 122 HA 0.19 0.19 0.80 -0.75 4.35 4.78 1oroA1 LEU 122 HB2 0.07 0.02 0.07 -0.04 1.64 1.75 1oroA1 LEU 122 HB3 0.05 -0.08 0.17 -0.04 1.64 1.74 1oroA1 LEU 122 HG 0.36 0.07 -0.02 -0.04 1.64 2.00 1oroA1 LEU 122 HD13 0.06 -0.02 -0.07 -0.04 0.93 0.85 1oroA1 LEU 122 HD23 0.09 -0.01 -0.26 -0.04 0.89 0.67 1oroA1 VAL 123 H 0.07 0.75 0.45 -0.55 8.24 8.95 1oroA1 VAL 123 HA 0.07 0.19 1.01 -0.75 4.13 4.65 1oroA1 VAL 123 HB -0.03 -0.04 0.07 -0.04 2.12 2.08 1oroA1 VAL 123 HG13 -0.07 -0.00 -0.17 -0.04 0.97 0.69 1oroA1 VAL 123 HG23 0.00 0.04 -0.13 -0.04 0.95 0.82 1oroA1 ASP 124 H 0.15 0.84 0.37 -0.55 8.40 9.22 1oroA1 ASP 124 HA 0.03 0.08 0.62 -0.75 4.63 4.61 1oroA1 ASP 124 HB2 0.06 0.04 -0.37 -0.04 2.71 2.40 1oroA1 ASP 124 HB3 0.08 -0.05 -0.18 -0.04 2.70 2.50 1oroA1 ASP 125 H 0.09 0.09 0.12 -0.55 8.40 8.16 1oroA1 ASP 125 HA 0.29 0.19 0.81 -0.75 4.63 5.17 1oroA1 ASP 125 HB2 0.22 -0.06 0.07 -0.04 2.71 2.90 1oroA1 ASP 125 HB3 0.15 0.10 0.07 -0.04 2.70 2.97 1oroA1 VAL 126 H 0.09 0.27 0.21 -0.55 8.24 8.26 1oroA1 VAL 126 HA 0.03 0.16 0.69 -0.75 4.13 4.26 1oroA1 VAL 126 HB 0.02 0.03 0.00 -0.04 2.12 2.13 1oroA1 VAL 126 HG13 0.06 0.00 -0.12 -0.04 0.97 0.87 1oroA1 VAL 126 HG23 0.07 -0.02 -0.10 -0.04 0.95 0.86 1oroA1 ILE 127 H 0.02 0.27 0.08 -0.55 8.25 8.07 1oroA1 ILE 127 HA 0.04 0.18 0.83 -0.75 4.18 4.48 1oroA1 ILE 127 HB 0.03 -0.05 0.14 -0.04 1.89 1.96 1oroA1 ILE 127 HG12 0.03 -0.03 -0.21 -0.04 1.49 1.25 1oroA1 ILE 127 HG13 0.04 0.06 -0.12 -0.04 1.21 1.15 1oroA1 ILE 127 HG23 0.05 -0.02 -0.18 -0.04 0.93 0.74 1oroA1 ILE 127 HD13 0.05 0.05 -0.22 -0.04 0.88 0.72 1oroA1 THR 128 H 0.04 0.25 0.05 -0.55 8.28 8.06 1oroA1 THR 128 HA 0.02 0.21 0.94 -0.75 4.39 4.81 1oroA1 THR 128 HB 0.02 0.04 0.20 -0.04 4.32 4.54 1oroA1 THR 128 HG23 0.02 0.00 -0.09 -0.04 1.22 1.12 1oroA1 ALA 129 H 0.04 0.17 -0.20 -0.55 8.40 7.86 1oroA1 ALA 129 HA 0.03 0.09 0.44 -0.75 4.34 4.15 1oroA1 ALA 129 HB3 0.03 0.08 0.03 -0.04 1.41 1.51 1oroA1 GLY 130 H 0.03 0.24 0.17 -0.55 8.43 8.32 1oroA1 GLY 130 HA2 0.06 0.13 0.45 -0.51 4.01 4.14 1oroA1 GLY 130 HA3 0.03 0.13 0.34 -0.51 4.01 4.00 1oroA1 THR 131 H 0.04 0.06 -0.20 -0.55 8.28 7.63 1oroA1 THR 131 HA 0.07 0.18 0.47 -0.75 4.39 4.35 1oroA1 THR 131 HB 0.04 0.07 0.07 -0.04 4.32 4.46 1oroA1 THR 131 HG23 0.03 0.02 0.01 -0.04 1.22 1.24 1oroA1 ALA 132 H 0.06 0.24 -0.53 -0.55 8.40 7.62 1oroA1 ALA 132 HA 0.05 0.12 0.35 -0.75 4.34 4.11 1oroA1 ALA 132 HB3 0.05 0.02 0.08 -0.04 1.41 1.52 1oroA1 ILE 133 H 0.10 0.24 -0.20 -0.55 8.25 7.83 1oroA1 ILE 133 HA 0.05 0.11 0.56 -0.75 4.18 4.15 1oroA1 ILE 133 HB 0.16 0.11 -0.00 -0.04 1.89 2.11 1oroA1 ILE 133 HG12 0.08 -0.08 -0.05 -0.04 1.49 1.40 1oroA1 ILE 133 HG13 0.08 0.05 -0.07 -0.04 1.21 1.23 1oroA1 ILE 133 HG23 -0.15 0.01 -0.06 -0.04 0.93 0.70 1oroA1 ILE 133 HD13 0.05 0.02 -0.13 -0.04 0.88 0.78 1oroA1 ARG 134 H 0.09 0.26 -0.41 -0.55 8.46 7.85 1oroA1 ARG 134 HA 0.08 0.06 0.27 -0.75 4.34 4.00 1oroA1 ARG 134 HB2 0.07 0.11 0.11 -0.04 1.90 2.15 1oroA1 ARG 134 HB3 0.07 0.02 -0.00 -0.04 1.80 1.85 1oroA1 ARG 134 HG2 0.19 0.02 0.02 -0.04 1.67 1.85 1oroA1 ARG 134 HG3 0.12 -0.04 0.08 -0.04 1.67 1.79 1oroA1 ARG 134 HD2 0.06 0.03 0.06 -0.04 3.22 3.33 1oroA1 ARG 134 HD3 0.07 0.03 0.00 -0.04 3.22 3.28 1oroA1 GLU 135 H 0.05 0.20 -0.18 -0.55 8.60 8.12 1oroA1 GLU 135 HA 0.03 0.08 0.33 -0.75 4.29 3.98 1oroA1 GLU 135 HB2 0.05 0.02 0.10 -0.04 2.09 2.21 1oroA1 GLU 135 HB3 0.06 -0.00 0.07 -0.04 1.99 2.07 1oroA1 GLU 135 HG2 0.07 -0.01 -0.21 -0.04 2.34 2.15 1oroA1 GLU 135 HG3 0.04 0.02 0.03 -0.04 2.34 2.40 1oroA1 SER 136 H 0.05 0.15 -0.26 -0.55 8.46 7.85 1oroA1 SER 136 HA 0.10 0.04 0.40 -0.75 4.49 4.28 1oroA1 SER 136 HB2 0.02 0.13 0.09 -0.04 3.95 4.15 1oroA1 SER 136 HB3 0.13 0.01 -0.04 -0.04 3.93 3.98 1oroA1 MET 137 H -0.11 0.54 -0.09 -0.55 8.47 8.27 1oroA1 MET 137 HA -0.22 0.01 0.34 -0.75 4.52 3.90 1oroA1 MET 137 HB2 -0.18 0.04 0.07 -0.04 2.15 2.04 1oroA1 MET 137 HB3 -0.20 0.03 -0.06 -0.04 2.03 1.76 1oroA1 MET 137 HG2 -0.59 -0.01 -0.09 -0.04 2.63 1.90 1oroA1 MET 137 HG3 -1.79 0.02 -0.09 -0.04 2.56 0.66 1oroA1 MET 137 HE3 -0.17 0.02 -0.01 -0.04 2.10 1.89 1oroA1 GLU 138 H -0.04 0.59 -0.12 -0.55 8.60 8.48 1oroA1 GLU 138 HA -0.02 0.02 0.34 -0.75 4.29 3.88 1oroA1 GLU 138 HB2 -0.01 0.11 0.08 -0.04 2.09 2.23 1oroA1 GLU 138 HB3 -0.01 -0.02 0.02 -0.04 1.99 1.94 1oroA1 GLU 138 HG2 0.02 -0.03 0.01 -0.04 2.34 2.30 1oroA1 GLU 138 HG3 0.01 0.22 0.07 -0.04 2.34 2.60 1oroA1 ILE 139 H -0.07 0.31 -0.37 -0.55 8.25 7.58 1oroA1 ILE 139 HA -0.06 0.03 0.38 -0.75 4.18 3.78 1oroA1 ILE 139 HB -0.13 0.12 0.15 -0.04 1.89 2.00 1oroA1 ILE 139 HG12 0.00 -0.03 -0.01 -0.04 1.49 1.40 1oroA1 ILE 139 HG13 0.00 0.10 0.06 -0.04 1.21 1.33 1oroA1 ILE 139 HG23 -0.08 -0.02 -0.17 -0.04 0.93 0.62 1oroA1 ILE 139 HD13 0.10 -0.03 -0.04 -0.04 0.88 0.87 1oroA1 ILE 140 H -0.23 0.58 -0.04 -0.55 8.25 8.01 1oroA1 ILE 140 HA -0.24 0.00 0.27 -0.75 4.18 3.45 1oroA1 ILE 140 HB -0.21 0.05 0.09 -0.04 1.89 1.78 1oroA1 ILE 140 HG12 -0.49 -0.03 -0.15 -0.04 1.49 0.78 1oroA1 ILE 140 HG13 -0.55 0.14 -0.06 -0.04 1.21 0.69 1oroA1 ILE 140 HG23 -0.14 0.02 -0.41 -0.04 0.93 0.36 1oroA1 ILE 140 HD13 -0.25 -0.03 -0.20 -0.04 0.88 0.36 1oroA1 GLN 141 H -0.10 0.67 -0.09 -0.55 8.47 8.40 1oroA1 GLN 141 HA -0.05 0.13 0.40 -0.75 4.36 4.09 1oroA1 GLN 141 HB2 -0.04 0.05 0.11 -0.04 2.15 2.23 1oroA1 GLN 141 HB3 -0.02 -0.05 0.01 -0.04 2.02 1.92 1oroA1 GLN 141 HG2 -0.02 0.01 0.03 -0.04 2.40 2.38 1oroA1 GLN 141 HG3 -0.06 0.04 0.05 -0.04 2.39 2.37 1oroA1 GLN 141 HE21 0.11 -0.02 -0.04 -0.04 6.97 6.98 1oroA1 GLN 141 HE22 0.03 0.00 -0.02 -0.04 7.69 7.66 1oroA1 ALA 142 H -0.06 0.57 -0.15 -0.55 8.40 8.21 1oroA1 ALA 142 HA -0.03 -0.02 0.41 -0.75 4.34 3.95 1oroA1 ALA 142 HB3 -0.03 -0.00 0.13 -0.04 1.41 1.47 1oroA1 ASN 143 H -0.06 0.35 -0.61 -0.55 8.53 7.66 1oroA1 ASN 143 HA -0.04 0.13 0.90 -0.75 4.76 5.00 1oroA1 ASN 143 HB2 -0.08 0.11 0.13 -0.04 2.88 3.00 1oroA1 ASN 143 HB3 -0.05 0.16 0.22 -0.04 2.79 3.07 1oroA1 ASN 143 HD21 -0.04 -0.14 -0.06 -0.04 7.03 6.74 1oroA1 ASN 143 HD22 -0.07 0.47 0.01 -0.04 7.74 8.10 1oroA1 GLY 144 H -0.04 0.51 -0.14 -0.55 8.43 8.22 1oroA1 GLY 144 HA2 -0.02 -0.00 0.35 -0.51 4.01 3.82 1oroA1 GLY 144 HA3 -0.02 0.00 0.51 -0.51 4.01 3.99 1oroA1 ALA 145 H -0.06 0.28 -0.27 -0.55 8.40 7.81 1oroA1 ALA 145 HA -0.03 0.00 0.73 -0.75 4.34 4.29 1oroA1 ALA 145 HB3 -0.07 0.06 -0.15 -0.04 1.41 1.22 1oroA1 THR 146 H -0.02 0.57 0.23 -0.55 8.28 8.51 1oroA1 THR 146 HA -0.03 0.22 0.94 -0.75 4.39 4.76 1oroA1 THR 146 HB -0.00 0.06 0.00 -0.04 4.32 4.34 1oroA1 THR 146 HG23 -0.01 0.02 -0.19 -0.04 1.22 1.00 1oroA1 LEU 147 H -0.02 0.22 0.10 -0.55 8.37 8.11 1oroA1 LEU 147 HA -0.03 0.09 0.76 -0.75 4.35 4.42 1oroA1 LEU 147 HB2 -0.10 -0.05 0.02 -0.04 1.64 1.47 1oroA1 LEU 147 HB3 -0.03 0.11 0.12 -0.04 1.64 1.81 1oroA1 LEU 147 HG -0.01 0.01 -0.32 -0.04 1.64 1.28 1oroA1 LEU 147 HD13 -0.05 0.03 -0.02 -0.04 0.93 0.85 1oroA1 LEU 147 HD23 -0.11 -0.01 -0.16 -0.04 0.89 0.56 1oroA1 ALA 148 H 0.02 0.65 0.33 -0.55 8.40 8.85 1oroA1 ALA 148 HA 0.04 0.09 0.59 -0.75 4.34 4.30 1oroA1 ALA 148 HB3 0.08 0.00 -0.06 -0.04 1.41 1.40 1oroA1 GLY 149 H 0.00 0.33 0.24 -0.55 8.43 8.46 1oroA1 GLY 149 HA2 0.01 -0.00 0.32 -0.51 4.01 3.82 1oroA1 GLY 149 HA3 -0.01 0.13 0.46 -0.51 4.01 4.08 1oroA1 VAL 150 H 0.00 0.53 0.35 -0.55 8.24 8.57 1oroA1 VAL 150 HA 0.01 0.27 0.94 -0.75 4.13 4.61 1oroA1 VAL 150 HB 0.03 -0.09 0.03 -0.04 2.12 2.04 1oroA1 VAL 150 HG13 0.04 -0.02 -0.21 -0.04 0.97 0.74 1oroA1 VAL 150 HG23 0.02 -0.01 -0.21 -0.04 0.95 0.71 1oroA1 LEU 151 H 0.03 0.73 0.32 -0.55 8.37 8.90 1oroA1 LEU 151 HA -0.03 0.26 0.98 -0.75 4.35 4.80 1oroA1 LEU 151 HB2 -0.06 0.03 -0.14 -0.04 1.64 1.44 1oroA1 LEU 151 HB3 0.05 -0.02 0.09 -0.04 1.64 1.72 1oroA1 LEU 151 HG 0.10 -0.05 -0.24 -0.04 1.64 1.41 1oroA1 LEU 151 HD13 -0.14 0.02 -0.18 -0.04 0.93 0.60 1oroA1 LEU 151 HD23 0.05 0.02 -0.11 -0.04 0.89 0.80 1oroA1 ILE 152 H -0.06 0.74 0.27 -0.55 8.25 8.64 1oroA1 ILE 152 HA 0.15 0.44 0.82 -0.75 4.18 4.84 1oroA1 ILE 152 HB 0.01 -0.01 -0.09 -0.04 1.89 1.77 1oroA1 ILE 152 HG12 -0.03 0.20 -0.16 -0.04 1.49 1.46 1oroA1 ILE 152 HG13 -0.08 -0.05 -0.37 -0.04 1.21 0.67 1oroA1 ILE 152 HG23 0.05 -0.06 -0.50 -0.04 0.93 0.39 1oroA1 ILE 152 HD13 -0.02 -0.01 -0.15 -0.04 0.88 0.67 1oroA1 SER 153 H 0.06 0.72 0.33 -0.55 8.46 9.01 1oroA1 SER 153 HA -0.44 0.08 0.67 -0.75 4.49 4.05 1oroA1 SER 153 HB2 0.18 0.09 0.30 -0.04 3.95 4.48 1oroA1 SER 153 HB3 0.25 -0.04 0.01 -0.04 3.93 4.11 1oroA1 LEU 154 H -0.19 0.21 0.19 -0.55 8.37 8.03 1oroA1 LEU 154 HA -0.21 0.44 0.99 -0.75 4.35 4.82 1oroA1 LEU 154 HB2 -0.65 0.07 -0.20 -0.04 1.64 0.82 1oroA1 LEU 154 HB3 -0.78 -0.06 -0.00 -0.04 1.64 0.76 1oroA1 LEU 154 HG -0.16 -0.13 -0.62 -0.04 1.64 0.68 1oroA1 LEU 154 HD13 -0.14 0.02 -0.37 -0.04 0.93 0.40 1oroA1 LEU 154 HD23 -0.29 0.01 -0.18 -0.04 0.89 0.38 1oroA1 ASP 155 H -0.10 0.66 0.31 -0.55 8.40 8.72 1oroA1 ASP 155 HA -0.03 0.09 0.86 -0.75 4.63 4.79 1oroA1 ASP 155 HB2 -0.04 0.11 -0.02 -0.04 2.71 2.71 1oroA1 ASP 155 HB3 -0.04 -0.02 0.23 -0.04 2.70 2.84 1oroA1 ARG 156 H 0.01 0.22 0.06 -0.55 8.46 8.19 1oroA1 ARG 156 HA 0.11 0.09 0.36 -0.75 4.34 4.14 1oroA1 ARG 156 HB2 0.06 -0.03 0.09 -0.04 1.90 1.98 1oroA1 ARG 156 HB3 0.15 0.10 -0.00 -0.04 1.80 2.01 1oroA1 ARG 156 HG2 0.16 0.03 -0.06 -0.04 1.67 1.75 1oroA1 ARG 156 HG3 0.01 -0.03 -0.03 -0.04 1.67 1.58 1oroA1 ARG 156 HD2 -0.01 -0.02 -0.00 -0.04 3.22 3.15 1oroA1 ARG 156 HD3 0.04 0.06 -0.02 -0.04 3.22 3.26 1oroA1 GLN 157 H 0.04 -0.05 -0.37 -0.55 8.47 7.54 1oroA1 GLN 157 HA 0.04 0.03 0.31 -0.75 4.36 3.98 1oroA1 GLN 157 HB2 0.05 0.02 -0.09 -0.04 2.15 2.10 1oroA1 GLN 157 HB3 0.05 0.02 0.25 -0.04 2.02 2.30 1oroA1 GLN 157 HG2 0.02 0.08 0.05 -0.04 2.40 2.51 1oroA1 GLN 157 HG3 0.01 -0.00 -0.03 -0.04 2.39 2.33 1oroA1 GLN 157 HE21 -0.00 0.04 0.03 -0.04 6.97 6.99 1oroA1 GLN 157 HE22 0.00 0.07 0.02 -0.04 7.69 7.75 1oroA1 GLU 158 H 0.08 0.07 -0.06 -0.55 8.60 8.14 1oroA1 GLU 158 HA 0.10 0.14 0.73 -0.75 4.29 4.51 1oroA1 GLU 158 HB2 0.15 0.16 -0.10 -0.04 2.09 2.26 1oroA1 GLU 158 HB3 0.23 0.06 -0.31 -0.04 1.99 1.93 1oroA1 GLU 158 HG2 0.11 -0.30 -0.14 -0.04 2.34 1.98 1oroA1 GLU 158 HG3 0.08 0.27 -0.28 -0.04 2.34 2.37 1oroA1 ARG 159 H 0.09 0.84 0.15 -0.55 8.46 8.99 1oroA1 ARG 159 HA 0.05 -0.11 -0.10 -0.75 4.34 3.42 1oroA1 ARG 159 HB2 0.10 0.04 -0.00 -0.04 1.90 1.99 1oroA1 ARG 159 HB3 0.05 0.20 -0.05 -0.04 1.80 1.96 1oroA1 ARG 159 HG2 0.04 -0.07 -0.17 -0.04 1.67 1.42 1oroA1 ARG 159 HG3 0.06 0.25 -0.05 -0.04 1.67 1.89 1oroA1 ARG 159 HD2 0.03 -0.06 0.05 -0.04 3.22 3.20 1oroA1 ARG 159 HD3 0.02 0.01 -0.01 -0.04 3.22 3.19 1oroA1 GLY 160 H 0.03 0.30 -0.01 -0.55 8.43 8.21 1oroA1 GLY 160 HA2 0.02 0.20 0.85 -0.51 4.01 4.57 1oroA1 GLY 160 HA3 0.02 -0.20 0.43 -0.51 4.01 3.76 1oroA1 ARG 161 H 0.02 0.01 0.18 -0.55 8.46 8.11 1oroA1 ARG 161 HA 0.02 0.19 0.54 -0.75 4.34 4.34 1oroA1 ARG 161 HB2 0.02 -0.09 0.11 -0.04 1.90 1.89 1oroA1 ARG 161 HB3 0.02 0.07 0.09 -0.04 1.80 1.93 1oroA1 ARG 161 HG2 0.02 0.10 0.06 -0.04 1.67 1.80 1oroA1 ARG 161 HG3 0.02 -0.09 0.08 -0.04 1.67 1.63 1oroA1 ARG 161 HD2 0.01 0.02 0.04 -0.04 3.22 3.26 1oroA1 ARG 161 HD3 0.01 -0.09 0.06 -0.04 3.22 3.16 1oroA1 GLY 162 H 0.02 -0.12 -0.13 -0.55 8.43 7.66 1oroA1 GLY 162 HA2 0.02 0.31 0.86 -0.51 4.01 4.69 1oroA1 GLY 162 HA3 0.01 -0.09 0.36 -0.51 4.01 3.78 1oroA1 GLU 163 H 0.01 0.11 0.13 -0.55 8.60 8.31 1oroA1 GLU 163 HA 0.02 0.23 0.53 -0.75 4.29 4.31 1oroA1 GLU 163 HB2 0.01 -0.05 0.05 -0.04 2.09 2.05 1oroA1 GLU 163 HB3 0.01 0.04 0.05 -0.04 1.99 2.06 1oroA1 GLU 163 HG2 0.01 0.08 0.01 -0.04 2.34 2.40 1oroA1 GLU 163 HG3 0.01 -0.05 0.05 -0.04 2.34 2.30 1oroA1 ILE 164 H 0.01 -0.04 -0.14 -0.55 8.25 7.54 1oroA1 ILE 164 HA 0.02 0.32 0.96 -0.75 4.18 4.72 1oroA1 ILE 164 HB 0.01 -0.04 0.07 -0.04 1.89 1.88 1oroA1 ILE 164 HG12 0.01 -0.11 0.01 -0.04 1.49 1.35 1oroA1 ILE 164 HG13 0.01 -0.01 -0.23 -0.04 1.21 0.93 1oroA1 ILE 164 HG23 0.01 0.02 -0.13 -0.04 0.93 0.79 1oroA1 ILE 164 HD13 -0.00 0.02 -0.15 -0.04 0.88 0.70 1oroA1 SER 165 H 0.02 0.20 0.06 -0.55 8.46 8.20 1oroA1 SER 165 HA 0.03 0.28 0.62 -0.75 4.49 4.67 1oroA1 SER 165 HB2 0.03 -0.15 0.14 -0.04 3.95 3.93 1oroA1 SER 165 HB3 0.04 0.26 -0.10 -0.04 3.93 4.08 1oroA1 ALA 166 H 0.03 0.31 0.10 -0.55 8.40 8.30 1oroA1 ALA 166 HA 0.02 0.03 0.34 -0.75 4.34 3.98 1oroA1 ALA 166 HB3 0.03 0.04 -0.13 -0.04 1.41 1.31 1oroA1 ILE 167 H 0.03 0.12 -0.12 -0.55 8.25 7.72 1oroA1 ILE 167 HA 0.03 0.08 0.33 -0.75 4.18 3.87 1oroA1 ILE 167 HB 0.02 -0.06 0.07 -0.04 1.89 1.88 1oroA1 ILE 167 HG12 0.00 0.06 0.00 -0.04 1.49 1.51 1oroA1 ILE 167 HG13 0.02 0.05 -0.00 -0.04 1.21 1.23 1oroA1 ILE 167 HG23 0.01 0.04 -0.16 -0.04 0.93 0.78 1oroA1 ILE 167 HD13 0.02 -0.05 0.09 -0.04 0.88 0.90 1oroA1 GLN 168 H 0.02 0.06 -0.41 -0.55 8.47 7.59 1oroA1 GLN 168 HA 0.01 0.11 0.38 -0.75 4.36 4.11 1oroA1 GLN 168 HB2 0.01 0.06 0.09 -0.04 2.15 2.27 1oroA1 GLN 168 HB3 0.01 0.06 0.01 -0.04 2.02 2.05 1oroA1 GLN 168 HG2 0.01 0.09 0.03 -0.04 2.40 2.49 1oroA1 GLN 168 HG3 0.01 -0.11 0.00 -0.04 2.39 2.26 1oroA1 GLN 168 HE21 0.01 0.07 0.02 -0.04 6.97 7.03 1oroA1 GLN 168 HE22 0.01 -0.01 0.01 -0.04 7.69 7.67 1oroA1 GLU 169 H 0.01 0.29 -0.32 -0.55 8.60 8.03 1oroA1 GLU 169 HA -0.03 0.09 0.48 -0.75 4.29 4.08 1oroA1 GLU 169 HB2 0.00 0.06 0.19 -0.04 2.09 2.30 1oroA1 GLU 169 HB3 -0.03 0.01 0.02 -0.04 1.99 1.94 1oroA1 GLU 169 HG2 -0.01 0.04 -0.02 -0.04 2.34 2.31 1oroA1 GLU 169 HG3 0.00 0.15 -0.07 -0.04 2.34 2.38 1oroA1 VAL 170 H 0.03 0.41 -0.06 -0.55 8.24 8.07 1oroA1 VAL 170 HA 0.03 0.04 0.33 -0.75 4.13 3.77 1oroA1 VAL 170 HB 0.08 0.09 0.12 -0.04 2.12 2.38 1oroA1 VAL 170 HG13 0.24 0.01 -0.23 -0.04 0.97 0.94 1oroA1 VAL 170 HG23 0.13 0.01 0.01 -0.04 0.95 1.06 1oroA1 GLU 171 H 0.03 0.49 -0.13 -0.55 8.60 8.45 1oroA1 GLU 171 HA 0.06 0.03 0.33 -0.75 4.29 3.95 1oroA1 GLU 171 HB2 0.01 -0.01 0.11 -0.04 2.09 2.17 1oroA1 GLU 171 HB3 0.02 0.12 0.12 -0.04 1.99 2.21 1oroA1 GLU 171 HG2 0.03 -0.01 0.01 -0.04 2.34 2.34 1oroA1 GLU 171 HG3 0.03 0.15 0.08 -0.04 2.34 2.56 1oroA1 ARG 172 H -0.02 0.31 -0.35 -0.55 8.46 7.85 1oroA1 ARG 172 HA -0.02 0.07 0.47 -0.75 4.34 4.10 1oroA1 ARG 172 HB2 -0.02 0.01 0.14 -0.04 1.90 1.99 1oroA1 ARG 172 HB3 -0.05 0.01 0.27 -0.04 1.80 1.99 1oroA1 ARG 172 HG2 -0.05 0.03 -0.27 -0.04 1.67 1.35 1oroA1 ARG 172 HG3 -0.03 -0.00 0.01 -0.04 1.67 1.61 1oroA1 ARG 172 HD2 -0.03 -0.01 -0.03 -0.04 3.22 3.12 1oroA1 ARG 172 HD3 -0.02 -0.02 -0.01 -0.04 3.22 3.13 1oroA1 ASP 173 H -0.15 0.83 0.15 -0.55 8.40 8.68 1oroA1 ASP 173 HA -0.18 0.03 0.43 -0.75 4.63 4.16 1oroA1 ASP 173 HB2 -0.60 0.01 0.05 -0.04 2.71 2.12 1oroA1 ASP 173 HB3 -0.66 -0.04 -0.02 -0.04 2.70 1.94 1oroA1 TYR 174 H -0.11 0.51 -0.28 -0.55 8.29 7.85 1oroA1 TYR 174 HA 0.00 0.18 0.86 -0.75 4.56 4.85 1oroA1 TYR 174 HB2 0.00 0.05 -0.09 -0.04 3.06 2.98 1oroA1 TYR 174 HB3 0.00 -0.02 0.01 -0.04 2.98 2.93 1oroA1 TYR 174 HD2 0.00 0.05 -0.06 -0.04 7.15 7.10 1oroA1 TYR 174 HE2 0.01 -0.05 -0.09 -0.04 6.85 6.68 1oroA1 ASN 175 H 0.02 0.17 -0.32 -0.55 8.53 7.86 1oroA1 ASN 175 HA 0.03 0.12 0.46 -0.75 4.76 4.60 1oroA1 ASN 175 HB2 0.02 -0.01 -0.11 -0.04 2.88 2.74 1oroA1 ASN 175 HB3 0.04 0.11 0.09 -0.04 2.79 2.99 1oroA1 ASN 175 HD21 0.02 -0.06 0.03 -0.04 7.03 6.97 1oroA1 ASN 175 HD22 0.02 0.00 0.05 -0.04 7.74 7.77 1oroA1 CYS 176 H 0.06 0.22 0.13 -0.55 8.50 8.36 1oroA1 CYS 176 HA 0.04 0.24 0.71 -0.75 4.58 4.82 1oroA1 CYS 176 HB2 0.04 -0.01 -0.16 -0.04 2.97 2.79 1oroA1 CYS 176 HB3 0.07 0.23 -0.39 -0.04 2.97 2.83 1oroA1 LYS 177 H 0.02 0.35 0.16 -0.55 8.42 8.39 1oroA1 LYS 177 HA 0.02 0.12 0.97 -0.75 4.32 4.67 1oroA1 LYS 177 HB2 0.01 0.06 0.13 -0.04 1.87 2.03 1oroA1 LYS 177 HB3 0.01 0.03 -0.03 -0.04 1.79 1.76 1oroA1 LYS 177 HG2 0.02 0.04 -0.08 -0.04 1.46 1.39 1oroA1 LYS 177 HG3 0.01 0.03 -0.02 -0.04 1.46 1.44 1oroA1 LYS 177 HD2 0.01 -0.02 -0.03 -0.04 1.69 1.61 1oroA1 LYS 177 HD3 0.02 -0.00 0.06 -0.04 1.68 1.72 1oroA1 LYS 177 HE2 0.02 -0.05 -0.47 -0.04 2.99 2.45 1oroA1 LYS 177 HE3 0.02 -0.00 -0.13 -0.04 2.99 2.84 1oroA1 VAL 178 H 0.01 0.17 0.11 -0.55 8.24 7.99 1oroA1 VAL 178 HA 0.01 0.14 0.88 -0.75 4.13 4.40 1oroA1 VAL 178 HB 0.01 -0.04 0.10 -0.04 2.12 2.15 1oroA1 VAL 178 HG13 0.00 -0.03 -0.23 -0.04 0.97 0.67 1oroA1 VAL 178 HG23 0.04 -0.01 -0.11 -0.04 0.95 0.82 1oroA1 ILE 179 H -0.02 0.90 0.36 -0.55 8.25 8.94 1oroA1 ILE 179 HA -0.03 0.14 0.79 -0.75 4.18 4.33 1oroA1 ILE 179 HB -0.06 -0.08 0.07 -0.04 1.89 1.77 1oroA1 ILE 179 HG12 -0.03 0.02 -0.12 -0.04 1.49 1.32 1oroA1 ILE 179 HG13 -0.03 0.05 -0.07 -0.04 1.21 1.12 1oroA1 ILE 179 HG23 -0.05 0.03 -0.12 -0.04 0.93 0.76 1oroA1 ILE 179 HD13 -0.07 0.01 -0.10 -0.04 0.88 0.68 1oroA1 SER 180 H -0.06 0.31 0.10 -0.55 8.46 8.26 1oroA1 SER 180 HA -0.15 0.34 0.74 -0.75 4.49 4.67 1oroA1 SER 180 HB2 -0.12 0.06 -0.24 -0.04 3.95 3.60 1oroA1 SER 180 HB3 -0.07 -0.08 -0.36 -0.04 3.93 3.38 1oroA1 ILE 181 H -0.32 0.40 0.27 -0.55 8.25 8.05 1oroA1 ILE 181 HA -0.11 0.06 0.54 -0.75 4.18 3.92 1oroA1 ILE 181 HB -0.73 0.08 0.25 -0.04 1.89 1.44 1oroA1 ILE 181 HG12 -0.38 0.04 -0.09 -0.04 1.49 1.03 1oroA1 ILE 181 HG13 -0.58 0.12 0.08 -0.04 1.21 0.79 1oroA1 ILE 181 HG23 -0.37 -0.02 -0.03 -0.04 0.93 0.46 1oroA1 ILE 181 HD13 -1.02 -0.04 -0.06 -0.04 0.88 -0.28 1oroA1 ILE 182 H -0.20 0.52 0.21 -0.55 8.25 8.23 1oroA1 ILE 182 HA -0.10 0.20 0.83 -0.75 4.18 4.36 1oroA1 ILE 182 HB -0.05 -0.03 0.03 -0.04 1.89 1.80 1oroA1 ILE 182 HG12 0.00 0.07 -0.06 -0.04 1.49 1.46 1oroA1 ILE 182 HG13 -0.11 -0.13 -0.13 -0.04 1.21 0.80 1oroA1 ILE 182 HG23 -0.02 0.01 -0.19 -0.04 0.93 0.69 1oroA1 ILE 182 HD13 0.11 -0.00 -0.17 -0.04 0.88 0.77 1oroA1 THR 183 H -0.06 0.16 0.19 -0.55 8.28 8.03 1oroA1 THR 183 HA -0.06 0.17 0.96 -0.75 4.39 4.71 1oroA1 THR 183 HB -0.02 -0.01 0.19 -0.04 4.32 4.44 1oroA1 THR 183 HG23 -0.04 0.03 -0.14 -0.04 1.22 1.04 1oroA1 LEU 184 H -0.00 0.41 0.16 -0.55 8.37 8.39 1oroA1 LEU 184 HA -0.08 0.05 0.35 -0.75 4.35 3.92 1oroA1 LEU 184 HB2 0.07 0.17 0.08 -0.04 1.64 1.91 1oroA1 LEU 184 HB3 0.04 -0.04 0.10 -0.04 1.64 1.69 1oroA1 LEU 184 HG 0.05 -0.03 -0.17 -0.04 1.64 1.45 1oroA1 LEU 184 HD13 0.01 -0.01 0.01 -0.04 0.93 0.90 1oroA1 LEU 184 HD23 0.17 0.06 0.06 -0.04 0.89 1.14 1oroA1 LYS 185 H -0.00 0.08 -0.21 -0.55 8.42 7.73 1oroA1 LYS 185 HA 0.01 0.11 0.33 -0.75 4.32 4.02 1oroA1 LYS 185 HB2 0.01 0.03 0.09 -0.04 1.87 1.95 1oroA1 LYS 185 HB3 -0.01 -0.05 0.03 -0.04 1.79 1.73 1oroA1 LYS 185 HG2 0.00 0.03 -0.14 -0.04 1.46 1.31 1oroA1 LYS 185 HG3 0.01 0.03 0.04 -0.04 1.46 1.49 1oroA1 LYS 185 HD2 0.00 0.00 0.00 -0.04 1.69 1.66 1oroA1 LYS 185 HD3 -0.00 -0.01 -0.02 -0.04 1.68 1.60 1oroA1 LYS 185 HE2 -0.00 0.03 -0.03 -0.04 2.99 2.95 1oroA1 LYS 185 HE3 0.00 0.01 -0.01 -0.04 2.99 2.95 1oroA1 ASP 186 H -0.02 0.11 -0.32 -0.55 8.40 7.62 1oroA1 ASP 186 HA 0.01 0.14 0.43 -0.75 4.63 4.46 1oroA1 ASP 186 HB2 -0.03 0.05 0.16 -0.04 2.71 2.84 1oroA1 ASP 186 HB3 -0.02 0.06 0.01 -0.04 2.70 2.70 1oroA1 LEU 187 H -0.02 0.32 -0.17 -0.55 8.37 7.96 1oroA1 LEU 187 HA 0.08 0.04 0.36 -0.75 4.35 4.08 1oroA1 LEU 187 HB2 -0.08 0.16 0.12 -0.04 1.64 1.80 1oroA1 LEU 187 HB3 0.08 -0.00 -0.06 -0.04 1.64 1.61 1oroA1 LEU 187 HG -0.10 0.05 -0.08 -0.04 1.64 1.48 1oroA1 LEU 187 HD13 -0.43 -0.01 -0.13 -0.04 0.93 0.32 1oroA1 LEU 187 HD23 -0.00 -0.00 -0.10 -0.04 0.89 0.74 1oroA1 ILE 188 H 0.01 0.44 -0.17 -0.55 8.25 7.98 1oroA1 ILE 188 HA 0.00 0.02 0.40 -0.75 4.18 3.85 1oroA1 ILE 188 HB 0.01 0.11 0.14 -0.04 1.89 2.11 1oroA1 ILE 188 HG12 0.02 -0.02 -0.04 -0.04 1.49 1.41 1oroA1 ILE 188 HG13 0.01 0.03 0.00 -0.04 1.21 1.22 1oroA1 ILE 188 HG23 0.01 0.01 -0.11 -0.04 0.93 0.79 1oroA1 ILE 188 HD13 0.04 -0.01 -0.10 -0.04 0.88 0.78 1oroA1 ALA 189 H 0.03 0.49 -0.10 -0.55 8.40 8.27 1oroA1 ALA 189 HA 0.01 0.03 0.32 -0.75 4.34 3.94 1oroA1 ALA 189 HB3 0.02 0.03 0.09 -0.04 1.41 1.52 1oroA1 TYR 190 H 0.15 0.43 -0.37 -0.55 8.29 7.94 1oroA1 TYR 190 HA -0.01 0.05 0.49 -0.75 4.56 4.34 1oroA1 TYR 190 HB2 0.01 0.03 0.09 -0.04 3.06 3.15 1oroA1 TYR 190 HB3 0.02 0.13 0.15 -0.04 2.98 3.23 1oroA1 TYR 190 HD2 0.03 0.02 -0.08 -0.04 7.15 7.08 1oroA1 TYR 190 HE2 0.05 -0.01 -0.05 -0.04 6.85 6.80 1oroA1 LEU 191 H 0.06 0.60 -0.02 -0.55 8.37 8.47 1oroA1 LEU 191 HA -0.15 -0.04 0.45 -0.75 4.35 3.85 1oroA1 LEU 191 HB2 -0.06 0.14 0.14 -0.04 1.64 1.81 1oroA1 LEU 191 HB3 -0.12 -0.08 0.02 -0.04 1.64 1.42 1oroA1 LEU 191 HG -0.06 0.31 0.04 -0.04 1.64 1.90 1oroA1 LEU 191 HD13 -0.26 -0.04 -0.24 -0.04 0.93 0.35 1oroA1 LEU 191 HD23 -0.63 -0.03 -0.01 -0.04 0.89 0.18 1oroA1 GLU 192 H -0.05 0.40 -0.49 -0.55 8.60 7.91 1oroA1 GLU 192 HA -0.06 0.01 0.32 -0.75 4.29 3.81 1oroA1 GLU 192 HB2 -0.03 0.22 0.06 -0.04 2.09 2.30 1oroA1 GLU 192 HB3 -0.03 -0.05 0.04 -0.04 1.99 1.90 1oroA1 GLU 192 HG2 -0.03 -0.07 -0.04 -0.04 2.34 2.16 1oroA1 GLU 192 HG3 -0.02 0.25 -0.02 -0.04 2.34 2.51 1oroA1 GLU 193 H -0.18 0.41 -0.51 -0.55 8.60 7.78 1oroA1 GLU 193 HA -0.10 0.06 0.54 -0.75 4.29 4.03 1oroA1 GLU 193 HB2 -0.42 0.15 0.15 -0.04 2.09 1.94 1oroA1 GLU 193 HB3 -0.17 -0.10 0.06 -0.04 1.99 1.74 1oroA1 GLU 193 HG2 -0.07 -0.04 0.03 -0.04 2.34 2.22 1oroA1 GLU 193 HG3 -0.11 0.23 0.20 -0.04 2.34 2.62 1oroA1 LYS 194 H -0.23 0.29 -0.16 -0.55 8.42 7.77 1oroA1 LYS 194 HA -0.10 0.21 0.88 -0.75 4.32 4.56 1oroA1 LYS 194 HB2 -0.14 -0.05 0.19 -0.04 1.87 1.83 1oroA1 LYS 194 HB3 -0.08 -0.09 0.06 -0.04 1.79 1.64 1oroA1 LYS 194 HG2 -0.59 0.16 0.00 -0.04 1.46 1.00 1oroA1 LYS 194 HG3 -0.26 -0.04 -0.02 -0.04 1.46 1.11 1oroA1 LYS 194 HD2 -0.09 -0.04 -0.03 -0.04 1.69 1.50 1oroA1 LYS 194 HD3 -0.17 0.13 -0.29 -0.04 1.68 1.32 1oroA1 LYS 194 HE2 -0.43 0.03 -0.07 -0.04 2.99 2.48 1oroA1 LYS 194 HE3 -0.11 -0.04 -0.04 -0.04 2.99 2.75 1oroA1 PRO 195 HA -0.04 0.12 0.36 -0.51 4.44 4.37 1oroA1 PRO 195 HB2 -0.02 0.01 0.03 -0.04 2.28 2.25 1oroA1 PRO 195 HB3 -0.03 0.08 0.10 -0.04 2.02 2.13 1oroA1 PRO 195 HG2 -0.02 -0.04 0.09 -0.04 2.03 2.02 1oroA1 PRO 195 HG3 -0.03 0.07 0.10 -0.04 2.03 2.13 1oroA1 PRO 195 HD2 -0.05 0.06 0.31 -0.04 3.68 3.95 1oroA1 PRO 195 HD3 -0.05 0.35 0.21 -0.04 3.65 4.12 1oroA1 GLU 196 H -0.03 0.12 -0.26 -0.55 8.60 7.89 1oroA1 GLU 196 HA -0.01 0.13 0.54 -0.75 4.29 4.19 1oroA1 GLU 196 HB2 0.01 0.00 0.02 -0.04 2.09 2.09 1oroA1 GLU 196 HB3 0.02 0.02 0.06 -0.04 1.99 2.05 1oroA1 GLU 196 HG2 0.01 0.03 0.02 -0.04 2.34 2.37 1oroA1 GLU 196 HG3 0.00 0.03 0.02 -0.04 2.34 2.35 1oroA1 MET 197 H -0.03 0.36 -0.24 -0.55 8.47 8.01 1oroA1 MET 197 HA 0.09 0.06 0.51 -0.75 4.52 4.43 1oroA1 MET 197 HB2 -0.09 0.38 0.18 -0.04 2.15 2.58 1oroA1 MET 197 HB3 -0.11 -0.12 0.18 -0.04 2.03 1.94 1oroA1 MET 197 HG2 -0.05 -0.05 0.07 -0.04 2.63 2.56 1oroA1 MET 197 HG3 -0.06 0.01 0.05 -0.04 2.56 2.52 1oroA1 MET 197 HE3 0.10 0.01 -0.02 -0.04 2.10 2.14 1oroA1 ALA 198 H -0.04 0.31 -0.69 -0.55 8.40 7.42 1oroA1 ALA 198 HA -0.05 0.06 0.29 -0.75 4.34 3.89 1oroA1 ALA 198 HB3 -0.04 0.04 0.07 -0.04 1.41 1.44 1oroA1 GLU 199 H -0.12 0.23 -0.18 -0.55 8.60 7.98 1oroA1 GLU 199 HA -0.08 0.07 0.43 -0.75 4.29 3.96 1oroA1 GLU 199 HB2 -0.14 0.01 0.07 -0.04 2.09 1.98 1oroA1 GLU 199 HB3 -0.12 0.02 0.10 -0.04 1.99 1.95 1oroA1 GLU 199 HG2 -0.31 0.07 0.07 -0.04 2.34 2.13 1oroA1 GLU 199 HG3 -0.76 0.02 -0.09 -0.04 2.34 1.47 1oroA1 HIS 200 H -0.20 0.22 -0.20 -0.55 8.41 7.68 1oroA1 HIS 200 HA -0.01 0.06 0.47 -0.75 4.63 4.40 1oroA1 HIS 200 HB2 -0.28 0.14 0.20 -0.04 3.26 3.28 1oroA1 HIS 200 HB3 -0.42 -0.03 0.06 -0.04 3.20 2.76 1oroA1 HIS 200 HD2 -0.05 -0.02 0.04 -0.04 6.97 6.90 1oroA1 HIS 200 HE1 0.12 0.07 -0.17 -0.04 7.75 7.72 1oroA1 LEU 201 H -0.04 0.68 -0.07 -0.55 8.37 8.40 1oroA1 LEU 201 HA -0.04 -0.03 0.31 -0.75 4.35 3.83 1oroA1 LEU 201 HB2 -0.06 0.03 -0.09 -0.04 1.64 1.48 1oroA1 LEU 201 HB3 -0.03 0.16 0.07 -0.04 1.64 1.80 1oroA1 LEU 201 HG -0.01 -0.03 -0.22 -0.04 1.64 1.34 1oroA1 LEU 201 HD13 -0.02 -0.03 -0.01 -0.04 0.93 0.84 1oroA1 LEU 201 HD23 -0.03 0.02 -0.14 -0.04 0.89 0.70 1oroA1 ALA 202 H -0.01 0.49 -0.27 -0.55 8.40 8.06 1oroA1 ALA 202 HA 0.02 -0.00 0.36 -0.75 4.34 3.96 1oroA1 ALA 202 HB3 -0.00 0.05 0.12 -0.04 1.41 1.53 1oroA1 ALA 203 H 0.05 0.55 -0.02 -0.55 8.40 8.43 1oroA1 ALA 203 HA 0.10 0.01 0.45 -0.75 4.34 4.15 1oroA1 ALA 203 HB3 0.13 0.02 0.17 -0.04 1.41 1.68 1oroA1 VAL 204 H 0.11 0.67 -0.15 -0.55 8.24 8.32 1oroA1 VAL 204 HA 0.23 -0.02 0.46 -0.75 4.13 4.04 1oroA1 VAL 204 HB 0.06 0.10 0.11 -0.04 2.12 2.35 1oroA1 VAL 204 HG13 0.06 -0.04 -0.12 -0.04 0.97 0.83 1oroA1 VAL 204 HG23 0.18 0.03 -0.04 -0.04 0.95 1.08 1oroA1 LYS 205 H 0.07 0.75 0.03 -0.55 8.42 8.72 1oroA1 LYS 205 HA 0.07 -0.04 0.39 -0.75 4.32 3.99 1oroA1 LYS 205 HB2 0.04 0.17 0.18 -0.04 1.87 2.23 1oroA1 LYS 205 HB3 0.03 -0.04 -0.00 -0.04 1.79 1.74 1oroA1 LYS 205 HG2 0.03 -0.07 0.05 -0.04 1.46 1.42 1oroA1 LYS 205 HG3 0.02 0.06 0.08 -0.04 1.46 1.58 1oroA1 LYS 205 HD2 0.01 0.02 -0.07 -0.04 1.69 1.61 1oroA1 LYS 205 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.61 1oroA1 LYS 205 HE2 0.01 -0.03 -0.03 -0.04 2.99 2.89 1oroA1 LYS 205 HE3 0.00 0.00 -0.05 -0.04 2.99 2.90 1oroA1 ALA 206 H 0.10 0.47 -0.31 -0.55 8.40 8.11 1oroA1 ALA 206 HA 0.04 0.04 0.48 -0.75 4.34 4.15 1oroA1 ALA 206 HB3 0.07 0.04 0.10 -0.04 1.41 1.58 1oroA1 TYR 207 H 0.28 0.47 -0.06 -0.55 8.29 8.43 1oroA1 TYR 207 HA 0.21 0.04 0.52 -0.75 4.56 4.58 1oroA1 TYR 207 HB2 0.21 0.11 0.23 -0.04 3.06 3.58 1oroA1 TYR 207 HB3 0.21 0.10 0.22 -0.04 2.98 3.47 1oroA1 TYR 207 HD2 0.27 0.08 -0.03 -0.04 7.15 7.43 1oroA1 TYR 207 HE2 0.02 -0.01 -0.11 -0.04 6.85 6.71 1oroA1 ARG 208 H 0.23 0.59 -0.11 -0.55 8.46 8.63 1oroA1 ARG 208 HA 0.15 -0.03 0.52 -0.75 4.34 4.22 1oroA1 ARG 208 HB2 0.16 -0.02 0.11 -0.04 1.90 2.11 1oroA1 ARG 208 HB3 0.09 0.21 0.13 -0.04 1.80 2.19 1oroA1 ARG 208 HG2 0.05 0.05 -0.09 -0.04 1.67 1.64 1oroA1 ARG 208 HG3 0.09 -0.07 0.14 -0.04 1.67 1.79 1oroA1 ARG 208 HD2 0.04 -0.05 -0.01 -0.04 3.22 3.16 1oroA1 ARG 208 HD3 0.06 -0.07 -0.04 -0.04 3.22 3.14 1oroA1 GLU 209 H 0.03 0.31 -0.35 -0.55 8.60 8.04 1oroA1 GLU 209 HA -0.02 0.02 0.43 -0.75 4.29 3.96 1oroA1 GLU 209 HB2 -0.03 0.19 0.22 -0.04 2.09 2.43 1oroA1 GLU 209 HB3 -0.04 -0.05 0.06 -0.04 1.99 1.91 1oroA1 GLU 209 HG2 -0.00 -0.07 0.04 -0.04 2.34 2.27 1oroA1 GLU 209 HG3 0.02 0.41 0.16 -0.04 2.34 2.89 1oroA1 GLU 210 H -0.17 0.33 -0.16 -0.55 8.60 8.05 1oroA1 GLU 210 HA -0.32 0.13 0.74 -0.75 4.29 4.08 1oroA1 GLU 210 HB2 -0.32 -0.00 0.11 -0.04 2.09 1.83 1oroA1 GLU 210 HB3 -0.76 0.02 0.14 -0.04 1.99 1.35 1oroA1 GLU 210 HG2 -1.45 0.00 -0.00 -0.04 2.34 0.85 1oroA1 GLU 210 HG3 -0.46 -0.02 0.09 -0.04 2.34 1.92 1oroA1 PHE 211 H -0.21 0.34 0.02 -0.55 8.34 7.94 1oroA1 PHE 211 HA -0.10 0.22 0.96 -0.75 4.62 4.94 1oroA1 PHE 211 HB2 -0.55 0.02 0.02 -0.04 3.15 2.60 1oroA1 PHE 211 HB3 -0.16 -0.08 0.11 -0.04 3.06 2.89 1oroA1 PHE 211 HD2 -0.74 0.07 0.03 -0.04 7.28 6.60 1oroA1 PHE 211 HE2 -0.07 0.01 0.00 -0.04 7.38 7.28 1oroA1 PHE 211 HZ -0.01 -0.03 -0.00 -0.04 7.32 7.23 1oroA1 GLY 212 H -0.00 0.38 0.16 -0.55 8.43 8.42 1oroA1 GLY 212 HA2 0.10 0.06 0.62 -0.51 4.01 4.28 1oroA1 GLY 212 HA3 0.06 0.11 0.49 -0.51 4.01 4.16 1oroA1 VAL 213 H 0.06 0.64 0.18 -0.55 8.24 8.57 1oroA1 VAL 213 HA 0.04 -0.06 0.10 -0.75 4.13 3.45 1oroA1 VAL 213 HB 0.02 0.31 0.16 -0.04 2.12 2.57 1oroA1 VAL 213 HG13 0.02 -0.02 0.04 -0.04 0.97 0.96 1oroA1 VAL 213 HG23 0.02 -0.01 -0.11 -0.04 0.95 0.80