============================================================================= 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 9 0.840 57.584 57.334 0.692 -99.200 -91.000 PHE 18 1.000 58.204 44.470 9.862 -99.200 -91.000 HIS 22 0.900 60.326 34.310 7.713 -99.200 -91.000 HIS 27 0.900 56.070 25.418 4.572 -99.200 -91.000 PHE 31 1.000 49.064 16.179 2.781 -99.200 -91.000 PHE 56 1.000 52.371 19.523 9.281 -99.200 -91.000 TYR 59 0.840 47.111 12.322 11.468 -99.200 -91.000 HIS 63 0.900 47.114 7.577 0.264 -99.200 -91.000 TYR 65 0.840 46.422 14.809 7.851 -99.200 -91.000 TYR 83 0.840 37.590 21.077 18.356 -99.200 -91.000 TYR 101 0.840 42.557 18.319 -7.512 -99.200 -91.000 PHE 131 1.000 52.773 23.727 -5.507 -99.200 -91.000 HIS 141 0.900 48.023 40.315 10.773 -99.200 -91.000 PHE 151 1.000 48.833 50.423 0.642 -99.200 -91.000 TRP 154 1.040 38.756 52.661 6.364 -99.200 -91.000 TRP6 154 1.020 39.656 51.140 7.940 -99.200 -91.000 TRP 174 1.040 51.425 40.810 -8.087 -99.200 -91.000 TRP6 174 1.020 49.990 39.553 -9.485 -99.200 -91.000 HIS 178 0.900 50.988 37.164 1.583 -99.200 -91.000 HIS 179 0.900 55.345 35.704 2.340 -99.200 -91.000 PHE 183 1.000 57.417 38.745 8.794 -99.200 -91.000 PHE 184 1.000 53.310 48.839 8.188 -99.200 -91.000 TYR 187 0.840 56.077 40.065 13.761 -99.200 -91.000 HIS 188 0.900 55.278 50.038 12.720 -99.200 -91.000 HIS 203 0.900 55.467 60.561 4.958 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1orpA1 MET 1 HA 0.03 0.11 0.24 -0.75 4.52 4.15 1orpA1 LEU 2 H 0.06 0.53 0.22 -0.55 8.37 8.63 1orpA1 LEU 2 HA 0.02 0.05 0.55 -0.75 4.35 4.21 1orpA1 LEU 2 HB2 0.05 -0.04 0.01 -0.04 1.64 1.62 1orpA1 LEU 2 HB3 0.03 -0.18 0.16 -0.04 1.64 1.61 1orpA1 LEU 2 HG 0.11 0.18 0.10 -0.04 1.64 1.99 1orpA1 LEU 2 HD13 0.19 -0.01 -0.05 -0.04 0.93 1.02 1orpA1 LEU 2 HD23 0.03 0.00 0.08 -0.04 0.89 0.96 1orpA1 THR 3 H -0.00 0.05 0.20 -0.55 8.28 7.98 1orpA1 THR 3 HA -0.01 0.23 0.62 -0.75 4.39 4.48 1orpA1 THR 3 HB -0.01 -0.02 0.18 -0.04 4.32 4.42 1orpA1 THR 3 HG23 -0.01 0.05 0.08 -0.04 1.22 1.30 1orpA1 LYS 4 H -0.02 0.20 0.17 -0.55 8.42 8.22 1orpA1 LYS 4 HA -0.07 0.14 0.38 -0.75 4.32 4.02 1orpA1 GLN 5 H -0.01 0.09 -0.10 -0.55 8.47 7.90 1orpA1 GLN 5 HA 0.01 0.11 0.37 -0.75 4.36 4.09 1orpA1 GLN 5 HB2 -0.00 -0.02 0.02 -0.04 2.15 2.11 1orpA1 GLN 5 HB3 0.02 0.07 0.01 -0.04 2.02 2.08 1orpA1 GLN 5 HG2 0.01 0.06 0.02 -0.04 2.40 2.45 1orpA1 GLN 5 HG3 0.00 0.02 0.02 -0.04 2.39 2.40 1orpA1 GLN 5 HE21 -0.00 0.02 0.04 -0.04 6.97 6.98 1orpA1 GLN 5 HE22 -0.00 0.05 0.02 -0.04 7.69 7.72 1orpA1 GLN 6 H -0.00 0.04 -0.39 -0.55 8.47 7.57 1orpA1 GLN 6 HA 0.04 0.08 0.40 -0.75 4.36 4.12 1orpA1 GLN 6 HB2 0.00 0.14 0.19 -0.04 2.15 2.43 1orpA1 GLN 6 HB3 0.03 0.09 0.02 -0.04 2.02 2.12 1orpA1 GLN 6 HG2 -0.07 0.05 0.04 -0.04 2.40 2.39 1orpA1 GLN 6 HG3 -0.03 -0.10 0.07 -0.04 2.39 2.29 1orpA1 GLN 6 HE21 -0.04 0.08 0.06 -0.04 6.97 7.04 1orpA1 GLN 6 HE22 -0.08 0.00 0.04 -0.04 7.69 7.61 1orpA1 ILE 7 H -0.04 0.58 -0.09 -0.55 8.25 8.14 1orpA1 ILE 7 HA -0.13 0.03 0.36 -0.75 4.18 3.68 1orpA1 ARG 8 H -0.05 0.63 -0.09 -0.55 8.46 8.40 1orpA1 ARG 8 HA -0.03 -0.03 0.33 -0.75 4.34 3.85 1orpA1 ARG 8 HB2 0.03 0.11 0.08 -0.04 1.90 2.08 1orpA1 ARG 8 HB3 0.01 -0.04 0.03 -0.04 1.80 1.76 1orpA1 ARG 8 HG2 -0.03 -0.05 -0.02 -0.04 1.67 1.53 1orpA1 ARG 8 HG3 -0.03 0.16 0.02 -0.04 1.67 1.78 1orpA1 TYR 9 H 0.15 0.34 -0.61 -0.55 8.29 7.62 1orpA1 TYR 9 HA 0.02 -0.01 0.45 -0.75 4.56 4.26 1orpA1 TYR 9 HB2 0.03 0.02 0.13 -0.04 3.06 3.20 1orpA1 TYR 9 HB3 0.03 0.24 0.27 -0.04 2.98 3.47 1orpA1 TYR 9 HD2 0.06 0.01 -0.10 -0.04 7.15 7.08 1orpA1 TYR 9 HE2 0.21 0.02 -0.02 -0.04 6.85 7.03 1orpA1 CYS 10 H 0.17 0.63 0.06 -0.55 8.50 8.82 1orpA1 CYS 10 HA 0.05 0.02 0.43 -0.75 4.58 4.33 1orpA1 CYS 10 HB2 0.30 0.17 0.21 -0.04 2.97 3.61 1orpA1 CYS 10 HB3 0.17 -0.09 -0.03 -0.04 2.97 2.98 1orpA1 LEU 11 H 0.03 0.61 -0.10 -0.55 8.37 8.37 1orpA1 LEU 11 HA 0.01 -0.00 0.42 -0.75 4.35 4.03 1orpA1 LEU 11 HB2 -0.01 0.09 0.09 -0.04 1.64 1.77 1orpA1 LEU 11 HB3 0.02 -0.03 -0.02 -0.04 1.64 1.56 1orpA1 LEU 11 HG -0.03 0.14 -0.05 -0.04 1.64 1.66 1orpA1 LEU 11 HD13 -0.06 -0.02 -0.10 -0.04 0.93 0.71 1orpA1 LEU 11 HD23 0.15 -0.02 -0.07 -0.04 0.89 0.91 1orpA1 ASP 12 H -0.04 0.68 -0.11 -0.55 8.40 8.37 1orpA1 ASP 12 HA -0.03 -0.01 0.37 -0.75 4.63 4.20 1orpA1 ASP 12 HB2 -0.04 0.04 0.15 -0.04 2.71 2.82 1orpA1 ASP 12 HB3 -0.15 0.12 0.14 -0.04 2.70 2.77 1orpA1 GLU 13 H -0.15 0.34 -0.58 -0.55 8.60 7.66 1orpA1 GLU 13 HA -0.12 0.05 0.49 -0.75 4.29 3.94 1orpA1 GLU 13 HB2 -0.24 0.23 0.17 -0.04 2.09 2.22 1orpA1 GLU 13 HB3 -0.09 -0.01 0.04 -0.04 1.99 1.90 1orpA1 GLU 13 HG2 -0.03 0.07 -0.03 -0.04 2.34 2.31 1orpA1 GLU 13 HG3 -0.05 -0.07 -0.01 -0.04 2.34 2.17 1orpA1 MET 14 H -0.08 0.58 0.04 -0.55 8.47 8.47 1orpA1 MET 14 HA 0.13 -0.02 0.35 -0.75 4.52 4.23 1orpA1 MET 14 HB2 -0.01 0.12 0.12 -0.04 2.15 2.34 1orpA1 MET 14 HB3 0.13 -0.04 -0.08 -0.04 2.03 2.00 1orpA1 MET 14 HG2 -0.67 -0.07 0.01 -0.04 2.63 1.87 1orpA1 MET 14 HG3 -0.38 0.23 0.07 -0.04 2.56 2.44 1orpA1 MET 14 HE3 -0.07 0.01 -0.26 -0.04 2.10 1.73 1orpA1 ALA 15 H 0.01 0.49 -0.51 -0.55 8.40 7.84 1orpA1 ALA 15 HA 0.07 0.02 0.29 -0.75 4.34 3.96 1orpA1 ALA 15 HB3 0.01 0.06 0.02 -0.04 1.41 1.46 1orpA1 LYS 16 H -0.02 0.41 -0.25 -0.55 8.42 8.00 1orpA1 LYS 16 HA -0.02 0.03 0.51 -0.75 4.32 4.09 1orpA1 LYS 16 HB2 -0.05 0.12 0.16 -0.04 1.87 2.06 1orpA1 LYS 16 HB3 -0.04 -0.07 0.06 -0.04 1.79 1.69 1orpA1 LYS 16 HG2 -0.03 -0.06 0.03 -0.04 1.46 1.36 1orpA1 LYS 16 HG3 -0.04 0.20 0.11 -0.04 1.46 1.69 1orpA1 MET 17 H -0.02 0.35 -0.20 -0.55 8.47 8.05 1orpA1 MET 17 HA -0.23 0.06 0.56 -0.75 4.52 4.16 1orpA1 MET 17 HB2 -0.01 0.04 0.12 -0.04 2.15 2.26 1orpA1 MET 17 HB3 -0.69 -0.05 -0.03 -0.04 2.03 1.21 1orpA1 MET 17 HG2 -0.19 0.01 0.02 -0.04 2.63 2.43 1orpA1 MET 17 HG3 -0.07 0.04 -0.06 -0.04 2.56 2.43 1orpA1 MET 17 HE3 -0.47 0.00 -0.01 -0.04 2.10 1.58 1orpA1 PHE 18 H 0.10 0.51 -0.26 -0.55 8.34 8.15 1orpA1 PHE 18 HA 0.10 0.13 0.77 -0.75 4.62 4.87 1orpA1 PHE 18 HB2 0.13 0.07 0.17 -0.04 3.15 3.48 1orpA1 PHE 18 HB3 0.18 -0.15 0.11 -0.04 3.06 3.17 1orpA1 PHE 18 HD2 0.28 0.02 -0.04 -0.04 7.28 7.49 1orpA1 PHE 18 HE2 0.08 -0.04 -0.08 -0.04 7.38 7.31 1orpA1 PHE 18 HZ 0.11 0.01 -0.22 -0.04 7.32 7.18 1orpA1 PRO 19 HA 0.04 0.16 0.62 -0.51 4.44 4.75 1orpA1 PRO 19 HB2 0.01 -0.05 0.06 -0.04 2.28 2.26 1orpA1 PRO 19 HB3 0.01 0.12 0.13 -0.04 2.02 2.24 1orpA1 PRO 19 HG2 0.02 -0.05 -0.02 -0.04 2.03 1.94 1orpA1 PRO 19 HG3 -0.00 0.05 0.02 -0.04 2.03 2.05 1orpA1 PRO 19 HD2 0.01 0.11 -0.10 -0.04 3.68 3.66 1orpA1 PRO 19 HD3 -0.02 0.31 -0.42 -0.04 3.65 3.48 1orpA1 ASP 20 H 0.10 0.08 -0.35 -0.55 8.40 7.68 1orpA1 ALA 21 H -0.09 0.31 -0.37 -0.55 8.40 7.70 1orpA1 ALA 21 HA -1.80 -0.04 0.33 -0.75 4.34 2.08 1orpA1 ALA 21 HB3 -0.55 0.02 -0.11 -0.04 1.41 0.73 1orpA1 HIS 22 H -1.07 0.19 0.19 -0.55 8.41 7.17 1orpA1 HIS 22 HA -0.63 0.11 0.63 -0.75 4.63 3.99 1orpA1 HIS 22 HB2 -0.16 -0.07 0.11 -0.04 3.26 3.10 1orpA1 HIS 22 HB3 -0.18 0.14 -0.20 -0.04 3.20 2.93 1orpA1 HIS 22 HD2 0.05 0.31 -0.17 -0.04 6.97 7.12 1orpA1 HIS 22 HE1 0.21 -0.04 -0.06 -0.04 7.75 7.82 1orpA1 CYS 23 H -0.18 0.20 0.12 -0.55 8.50 8.09 1orpA1 CYS 23 HA 0.19 0.01 0.57 -0.75 4.58 4.60 1orpA1 CYS 23 HB2 0.27 0.02 0.10 -0.04 2.97 3.32 1orpA1 CYS 23 HB3 0.16 0.10 0.15 -0.04 2.97 3.33 1orpA1 GLU 24 H 0.11 0.10 0.13 -0.55 8.60 8.39 1orpA1 GLU 24 HA 0.16 0.28 0.68 -0.75 4.29 4.65 1orpA1 GLU 24 HB2 0.05 -0.09 0.04 -0.04 2.09 2.05 1orpA1 GLU 24 HB3 0.08 0.01 0.12 -0.04 1.99 2.16 1orpA1 GLU 24 HG2 -0.15 0.09 -0.21 -0.04 2.34 2.03 1orpA1 GLU 24 HG3 0.10 0.01 0.04 -0.04 2.34 2.44 1orpA1 LEU 25 H 0.15 0.05 -0.35 -0.55 8.37 7.68 1orpA1 LEU 25 HA 0.11 0.09 0.69 -0.75 4.35 4.49 1orpA1 LEU 25 HB2 0.10 -0.03 -0.02 -0.04 1.64 1.65 1orpA1 LEU 25 HB3 0.12 0.10 -0.18 -0.04 1.64 1.64 1orpA1 LEU 25 HG 0.07 -0.13 -0.12 -0.04 1.64 1.42 1orpA1 LEU 25 HD13 0.03 0.00 -0.20 -0.04 0.93 0.72 1orpA1 LEU 25 HD23 0.05 0.03 -0.10 -0.04 0.89 0.82 1orpA1 VAL 26 H 0.12 0.12 0.07 -0.55 8.24 8.00 1orpA1 VAL 26 HA 0.11 0.10 0.42 -0.75 4.13 4.01 1orpA1 VAL 26 HB 0.08 -0.01 0.10 -0.04 2.12 2.25 1orpA1 VAL 26 HG13 0.08 0.01 -0.17 -0.04 0.97 0.84 1orpA1 VAL 26 HG23 0.06 0.02 -0.01 -0.04 0.95 0.98 1orpA1 HIS 27 H -0.14 0.35 0.18 -0.55 8.41 8.25 1orpA1 HIS 27 HA 0.23 0.10 0.58 -0.75 4.63 4.79 1orpA1 HIS 27 HB2 0.02 -0.15 -0.18 -0.04 3.26 2.91 1orpA1 HIS 27 HB3 0.14 0.10 -0.51 -0.04 3.20 2.89 1orpA1 HIS 27 HD2 -0.01 -0.07 -0.39 -0.04 6.97 6.44 1orpA1 HIS 27 HE1 0.05 -0.00 -0.04 -0.04 7.75 7.71 1orpA1 ARG 28 H 0.04 0.10 0.14 -0.55 8.46 8.18 1orpA1 ARG 28 HA -0.07 0.26 0.92 -0.75 4.34 4.70 1orpA1 ASN 29 H 0.07 0.05 0.09 -0.55 8.53 8.20 1orpA1 ASN 29 HA 0.07 0.27 0.51 -0.75 4.76 4.86 1orpA1 ASN 29 HB2 0.08 0.04 0.17 -0.04 2.88 3.13 1orpA1 ASN 29 HB3 0.05 0.23 -0.05 -0.04 2.79 2.98 1orpA1 ASN 29 HD21 0.04 0.09 -0.00 -0.04 7.03 7.12 1orpA1 ASN 29 HD22 0.04 0.13 -0.13 -0.04 7.74 7.73 1orpA1 PRO 30 HA -0.12 0.08 0.38 -0.51 4.44 4.27 1orpA1 PRO 30 HB2 0.18 -0.02 0.07 -0.04 2.28 2.47 1orpA1 PRO 30 HB3 -0.12 0.10 0.04 -0.04 2.02 2.00 1orpA1 PRO 30 HG2 0.21 0.11 0.09 -0.04 2.03 2.39 1orpA1 PRO 30 HG3 -0.17 0.15 0.10 -0.04 2.03 2.06 1orpA1 PRO 30 HD2 0.11 0.09 0.21 -0.04 3.68 4.05 1orpA1 PRO 30 HD3 0.06 0.23 0.25 -0.04 3.65 4.15 1orpA1 PHE 31 H 0.20 0.17 -0.22 -0.55 8.34 7.94 1orpA1 PHE 31 HA -0.00 0.09 0.41 -0.75 4.62 4.37 1orpA1 PHE 31 HB2 0.03 0.04 0.07 -0.04 3.15 3.25 1orpA1 PHE 31 HB3 -0.01 0.02 0.02 -0.04 3.06 3.04 1orpA1 PHE 31 HD2 0.02 0.06 -0.14 -0.04 7.28 7.18 1orpA1 PHE 31 HE2 0.15 0.00 -0.32 -0.04 7.38 7.18 1orpA1 PHE 31 HZ 0.25 -0.01 -0.25 -0.04 7.32 7.27 1orpA1 GLU 32 H -0.05 0.12 -0.15 -0.55 8.60 7.98 1orpA1 GLU 32 HA -0.77 0.10 0.42 -0.75 4.29 3.28 1orpA1 GLU 32 HB2 -0.14 -0.13 0.20 -0.04 2.09 1.98 1orpA1 GLU 32 HB3 -0.63 0.09 0.09 -0.04 1.99 1.49 1orpA1 GLU 32 HG2 -1.09 0.10 0.04 -0.04 2.34 1.35 1orpA1 GLU 32 HG3 -0.22 -0.01 0.05 -0.04 2.34 2.11 1orpA1 LEU 33 H -0.06 0.43 -0.31 -0.55 8.37 7.88 1orpA1 LEU 33 HA -0.10 0.05 0.28 -0.75 4.35 3.82 1orpA1 LEU 33 HB2 -0.46 0.02 -0.09 -0.04 1.64 1.06 1orpA1 LEU 33 HB3 -0.19 0.16 0.09 -0.04 1.64 1.65 1orpA1 LEU 33 HG -0.19 -0.04 -0.29 -0.04 1.64 1.07 1orpA1 LEU 33 HD13 -0.57 -0.01 -0.12 -0.04 0.93 0.20 1orpA1 LEU 33 HD23 -0.28 0.02 -0.12 -0.04 0.89 0.47 1orpA1 LEU 34 H -0.10 0.66 -0.06 -0.55 8.37 8.32 1orpA1 LEU 34 HA -0.07 -0.03 0.27 -0.75 4.35 3.77 1orpA1 LEU 34 HB2 -0.00 0.04 0.08 -0.04 1.64 1.71 1orpA1 LEU 34 HB3 -0.10 0.08 0.16 -0.04 1.64 1.74 1orpA1 LEU 34 HG -0.07 0.01 -0.28 -0.04 1.64 1.26 1orpA1 LEU 34 HD13 -0.02 -0.01 -0.08 -0.04 0.93 0.77 1orpA1 LEU 34 HD23 0.09 0.00 -0.07 -0.04 0.89 0.87 1orpA1 ILE 35 H -0.29 0.52 -0.17 -0.55 8.25 7.76 1orpA1 ILE 35 HA -0.16 0.02 0.32 -0.75 4.18 3.60 1orpA1 ILE 35 HB -0.06 0.08 0.05 -0.04 1.89 1.93 1orpA1 ILE 35 HG12 -0.82 0.15 0.03 -0.04 1.49 0.81 1orpA1 ILE 35 HG13 -0.63 -0.02 -0.09 -0.04 1.21 0.42 1orpA1 ILE 35 HG23 -0.01 -0.01 -0.18 -0.04 0.93 0.69 1orpA1 ILE 35 HD13 -0.48 -0.01 -0.06 -0.04 0.88 0.28 1orpA1 ALA 36 H 0.09 0.55 -0.27 -0.55 8.40 8.23 1orpA1 ALA 36 HA 0.08 -0.01 0.34 -0.75 4.34 4.00 1orpA1 ALA 36 HB3 0.18 0.02 0.02 -0.04 1.41 1.59 1orpA1 VAL 37 H -0.02 0.74 -0.14 -0.55 8.24 8.28 1orpA1 VAL 37 HA 0.00 -0.01 0.44 -0.75 4.13 3.81 1orpA1 VAL 37 HB -0.04 0.15 0.02 -0.04 2.12 2.21 1orpA1 VAL 37 HG13 -0.02 -0.03 -0.10 -0.04 0.97 0.79 1orpA1 VAL 37 HG23 -0.04 0.02 -0.08 -0.04 0.95 0.81 1orpA1 VAL 38 H -0.04 0.53 -0.21 -0.55 8.24 7.97 1orpA1 VAL 38 HA -0.03 -0.00 0.46 -0.75 4.13 3.80 1orpA1 VAL 38 HB -0.06 0.13 0.13 -0.04 2.12 2.28 1orpA1 VAL 38 HG13 -0.04 -0.00 -0.15 -0.04 0.97 0.73 1orpA1 VAL 38 HG23 -0.05 0.05 -0.09 -0.04 0.95 0.81 1orpA1 LEU 39 H -0.02 0.51 -0.16 -0.55 8.37 8.16 1orpA1 LEU 39 HA -0.01 0.06 0.40 -0.75 4.35 4.05 1orpA1 LEU 39 HB2 -0.01 0.11 0.05 -0.04 1.64 1.75 1orpA1 LEU 39 HB3 -0.00 -0.07 0.01 -0.04 1.64 1.53 1orpA1 LEU 39 HG -0.02 0.13 0.01 -0.04 1.64 1.71 1orpA1 LEU 39 HD13 -0.01 -0.03 -0.09 -0.04 0.93 0.77 1orpA1 LEU 39 HD23 0.00 -0.02 -0.07 -0.04 0.89 0.77 1orpA1 SER 40 H -0.00 0.17 -0.63 -0.55 8.46 7.45 1orpA1 SER 40 HA 0.00 -0.00 0.27 -0.75 4.49 4.01 1orpA1 SER 40 HB2 0.01 0.06 0.03 -0.04 3.95 4.01 1orpA1 SER 40 HB3 0.00 0.15 0.10 -0.04 3.93 4.14 1orpA1 ALA 41 H -0.01 0.37 -0.48 -0.55 8.40 7.73 1orpA1 ALA 41 HA -0.01 -0.14 0.45 -0.75 4.34 3.88 1orpA1 ALA 41 HB3 -0.01 0.01 0.08 -0.04 1.41 1.45 1orpA1 GLN 42 H -0.02 -0.00 0.23 -0.55 8.47 8.13 1orpA1 GLN 42 HA -0.03 -0.08 0.37 -0.75 4.36 3.87 1orpA1 GLN 42 HB2 -0.01 0.27 0.02 -0.04 2.15 2.39 1orpA1 GLN 42 HB3 -0.01 -0.05 0.20 -0.04 2.02 2.11 1orpA1 GLN 42 HG2 -0.02 -0.04 -0.25 -0.04 2.40 2.05 1orpA1 GLN 42 HG3 -0.01 -0.00 -0.03 -0.04 2.39 2.30 1orpA1 GLN 42 HE21 -0.03 -0.04 0.06 -0.04 6.97 6.91 1orpA1 GLN 42 HE22 -0.02 -0.02 0.03 -0.04 7.69 7.64 1orpA1 CYS 43 H -0.01 0.38 -0.02 -0.55 8.50 8.29 1orpA1 CYS 43 HA -0.01 0.02 0.61 -0.75 4.58 4.45 1orpA1 CYS 43 HB2 0.00 0.21 -0.27 -0.04 2.97 2.87 1orpA1 CYS 43 HB3 -0.00 0.10 -0.18 -0.04 2.97 2.85 1orpA1 THR 44 H -0.01 0.13 0.18 -0.55 8.28 8.04 1orpA1 THR 44 HA -0.00 0.21 0.85 -0.75 4.39 4.69 1orpA1 THR 44 HB -0.01 -0.05 0.12 -0.04 4.32 4.35 1orpA1 THR 44 HG23 -0.01 0.04 0.02 -0.04 1.22 1.23 1orpA1 ASP 45 H -0.00 0.20 0.18 -0.55 8.40 8.24 1orpA1 ASP 45 HA 0.01 0.13 0.38 -0.75 4.63 4.40 1orpA1 ASP 45 HB2 0.01 -0.01 0.12 -0.04 2.71 2.79 1orpA1 ASP 45 HB3 0.03 0.15 -0.05 -0.04 2.70 2.79 1orpA1 ALA 46 H 0.00 0.10 -0.05 -0.55 8.40 7.91 1orpA1 ALA 46 HA 0.01 0.13 0.37 -0.75 4.34 4.09 1orpA1 ALA 46 HB3 0.00 0.02 0.06 -0.04 1.41 1.46 1orpA1 LEU 47 H -0.01 0.03 -0.38 -0.55 8.37 7.46 1orpA1 LEU 47 HA -0.01 0.08 0.42 -0.75 4.35 4.08 1orpA1 LEU 47 HB2 -0.01 -0.12 0.13 -0.04 1.64 1.60 1orpA1 LEU 47 HB3 -0.01 0.13 0.10 -0.04 1.64 1.82 1orpA1 LEU 47 HG -0.01 0.01 0.06 -0.04 1.64 1.66 1orpA1 LEU 47 HD13 -0.02 0.02 -0.12 -0.04 0.93 0.77 1orpA1 LEU 47 HD23 -0.01 0.00 0.03 -0.04 0.89 0.87 1orpA1 VAL 48 H -0.01 0.49 -0.03 -0.55 8.24 8.14 1orpA1 VAL 48 HA -0.03 0.02 0.37 -0.75 4.13 3.74 1orpA1 VAL 48 HB 0.00 -0.01 0.10 -0.04 2.12 2.17 1orpA1 VAL 48 HG13 -0.02 0.02 -0.13 -0.04 0.97 0.80 1orpA1 VAL 48 HG23 -0.00 0.03 -0.18 -0.04 0.95 0.76 1orpA1 ASN 49 H -0.01 0.86 -0.08 -0.55 8.53 8.75 1orpA1 ASN 49 HA -0.04 0.03 0.47 -0.75 4.76 4.46 1orpA1 ASN 49 HB2 0.01 0.07 0.12 -0.04 2.88 3.04 1orpA1 ASN 49 HB3 0.01 -0.01 0.03 -0.04 2.79 2.78 1orpA1 ASN 49 HD21 0.06 0.50 0.18 -0.04 7.03 7.73 1orpA1 ASN 49 HD22 0.04 -0.08 -0.09 -0.04 7.74 7.56 1orpA1 LYS 50 H -0.03 0.38 -0.32 -0.55 8.42 7.90 1orpA1 LYS 50 HA -0.02 0.04 0.47 -0.75 4.32 4.04 1orpA1 VAL 51 H -0.05 0.52 0.04 -0.55 8.24 8.20 1orpA1 VAL 51 HA -0.04 0.04 0.45 -0.75 4.13 3.82 1orpA1 VAL 51 HB -0.06 0.07 0.15 -0.04 2.12 2.24 1orpA1 VAL 51 HG13 -0.02 -0.00 0.01 -0.04 0.97 0.92 1orpA1 VAL 51 HG23 -0.03 0.05 0.04 -0.04 0.95 0.98 1orpA1 THR 52 H -0.17 0.65 -0.11 -0.55 8.28 8.09 1orpA1 THR 52 HA -0.40 -0.04 0.50 -0.75 4.39 3.70 1orpA1 THR 52 HB -2.15 -0.07 0.10 -0.04 4.32 2.15 1orpA1 THR 52 HG23 -0.33 0.03 0.02 -0.04 1.22 0.90 1orpA1 LYS 53 H -0.12 0.36 -0.62 -0.55 8.42 7.49 1orpA1 LYS 53 HA -0.04 0.00 0.38 -0.75 4.32 3.91 1orpA1 ARG 54 H -0.05 0.31 -0.17 -0.55 8.46 8.01 1orpA1 LEU 55 H -0.04 0.46 0.11 -0.55 8.37 8.36 1orpA1 LEU 55 HA 0.20 0.04 0.46 -0.75 4.35 4.29 1orpA1 LEU 55 HB2 0.02 0.21 0.10 -0.04 1.64 1.93 1orpA1 LEU 55 HB3 -0.07 -0.03 0.11 -0.04 1.64 1.61 1orpA1 LEU 55 HG 0.48 -0.05 -0.08 -0.04 1.64 1.95 1orpA1 LEU 55 HD13 0.27 0.02 -0.06 -0.04 0.93 1.12 1orpA1 LEU 55 HD23 0.15 -0.01 -0.11 -0.04 0.89 0.88 1orpA1 PHE 56 H 0.01 0.64 -0.06 -0.55 8.34 8.38 1orpA1 PHE 56 HA 0.14 0.17 0.50 -0.75 4.62 4.68 1orpA1 PHE 56 HB2 0.07 0.16 0.03 -0.04 3.15 3.38 1orpA1 PHE 56 HB3 0.09 -0.07 0.14 -0.04 3.06 3.17 1orpA1 PHE 56 HD2 0.12 -0.00 -0.11 -0.04 7.28 7.25 1orpA1 PHE 56 HE2 0.06 0.07 0.00 -0.04 7.38 7.47 1orpA1 PHE 56 HZ -0.00 0.08 0.07 -0.04 7.32 7.42 1orpA1 GLU 57 H 0.12 0.15 -1.05 -0.55 8.60 7.27 1orpA1 LYS 58 H 0.00 0.31 0.05 -0.55 8.42 8.23 1orpA1 LYS 58 HA -0.18 0.06 0.61 -0.75 4.32 4.06 1orpA1 LYS 58 HB2 -0.18 -0.02 0.09 -0.04 1.87 1.72 1orpA1 LYS 58 HB3 -0.34 0.05 0.17 -0.04 1.79 1.63 1orpA1 LYS 58 HG2 -1.42 -0.02 -0.20 -0.04 1.46 -0.22 1orpA1 LYS 58 HG3 -0.40 -0.03 0.06 -0.04 1.46 1.05 1orpA1 LYS 58 HD2 -0.15 -0.01 -0.00 -0.04 1.69 1.48 1orpA1 LYS 58 HD3 -0.21 0.00 -0.02 -0.04 1.68 1.41 1orpA1 LYS 58 HE2 -0.24 -0.01 -0.06 -0.04 2.99 2.65 1orpA1 LYS 58 HE3 -0.17 -0.01 -0.02 -0.04 2.99 2.75 1orpA1 TYR 59 H 0.07 0.72 0.11 -0.55 8.29 8.64 1orpA1 TYR 59 HA -0.13 0.07 0.85 -0.75 4.56 4.60 1orpA1 TYR 59 HB2 -0.34 0.05 -0.03 -0.04 3.06 2.70 1orpA1 TYR 59 HB3 -0.93 -0.11 -0.05 -0.04 2.98 1.85 1orpA1 TYR 59 HD2 -0.17 -0.00 -0.18 -0.04 7.15 6.75 1orpA1 TYR 59 HE2 0.01 0.04 -0.06 -0.04 6.85 6.80 1orpA1 ARG 60 H 0.11 -0.11 0.18 -0.55 8.46 8.09 1orpA1 ARG 60 HA 0.17 0.19 0.77 -0.75 4.34 4.72 1orpA1 ARG 60 HB2 0.06 -0.05 -0.06 -0.04 1.90 1.81 1orpA1 ARG 60 HB3 0.08 -0.03 0.08 -0.04 1.80 1.88 1orpA1 THR 61 H 0.17 0.01 0.24 -0.55 8.28 8.15 1orpA1 THR 61 HA -0.13 0.28 0.76 -0.75 4.39 4.55 1orpA1 THR 61 HB 0.09 0.08 0.16 -0.04 4.32 4.61 1orpA1 THR 61 HG23 0.02 0.04 -0.20 -0.04 1.22 1.04 1orpA1 PRO 62 HA 0.44 0.09 0.52 -0.51 4.44 4.97 1orpA1 PRO 62 HB2 -0.10 0.10 -0.01 -0.04 2.28 2.22 1orpA1 PRO 62 HB3 -0.02 0.04 0.10 -0.04 2.02 2.10 1orpA1 PRO 62 HG2 -0.24 0.01 0.10 -0.04 2.03 1.85 1orpA1 PRO 62 HG3 -0.26 0.15 0.02 -0.04 2.03 1.90 1orpA1 PRO 62 HD2 -0.24 0.16 0.26 -0.04 3.68 3.81 1orpA1 PRO 62 HD3 -1.24 0.15 0.10 -0.04 3.65 2.62 1orpA1 HIS 63 H 0.22 0.17 -0.17 -0.55 8.41 8.08 1orpA1 HIS 63 HA 0.06 0.11 0.30 -0.75 4.63 4.35 1orpA1 HIS 63 HB2 0.02 -0.01 -0.03 -0.04 3.26 3.20 1orpA1 HIS 63 HB3 0.03 0.06 0.01 -0.04 3.20 3.26 1orpA1 HIS 63 HD2 0.01 0.03 -0.01 -0.04 6.97 6.95 1orpA1 HIS 63 HE1 -0.04 0.08 0.02 -0.04 7.75 7.77 1orpA1 ASP 64 H 0.19 0.10 -0.47 -0.55 8.40 7.66 1orpA1 ASP 64 HA 0.13 0.11 0.43 -0.75 4.63 4.55 1orpA1 ASP 64 HB2 0.10 0.05 0.20 -0.04 2.71 3.02 1orpA1 ASP 64 HB3 0.14 0.16 0.12 -0.04 2.70 3.08 1orpA1 TYR 65 H 0.24 0.23 -0.13 -0.55 8.29 8.07 1orpA1 TYR 65 HA -0.13 0.06 0.39 -0.75 4.56 4.13 1orpA1 TYR 65 HB2 0.06 0.07 0.12 -0.04 3.06 3.27 1orpA1 TYR 65 HB3 -0.07 -0.00 -0.10 -0.04 2.98 2.76 1orpA1 TYR 65 HD2 -0.12 -0.00 -0.05 -0.04 7.15 6.94 1orpA1 TYR 65 HE2 -0.10 -0.00 -0.17 -0.04 6.85 6.53 1orpA1 ILE 66 H 0.17 0.38 -0.12 -0.55 8.25 8.12 1orpA1 ILE 66 HA 0.09 0.10 0.57 -0.75 4.18 4.18 1orpA1 ILE 66 HB 0.05 -0.02 0.11 -0.04 1.89 1.99 1orpA1 ILE 66 HG12 0.07 0.10 0.04 -0.04 1.49 1.66 1orpA1 ILE 66 HG13 0.07 0.08 -0.27 -0.04 1.21 1.05 1orpA1 ILE 66 HG23 0.05 -0.03 0.04 -0.04 0.93 0.96 1orpA1 ILE 66 HD13 -0.03 -0.04 -0.10 -0.04 0.88 0.67 1orpA1 ALA 67 H 0.14 0.17 -0.63 -0.55 8.40 7.54 1orpA1 ALA 67 HA 0.08 0.01 0.53 -0.75 4.34 4.20 1orpA1 ALA 67 HB3 0.10 0.05 0.11 -0.04 1.41 1.63 1orpA1 VAL 68 H 0.15 0.21 -0.13 -0.55 8.24 7.92 1orpA1 VAL 68 HA 0.08 0.09 0.51 -0.75 4.13 4.06 1orpA1 VAL 68 HB 0.13 -0.06 0.11 -0.04 2.12 2.26 1orpA1 VAL 68 HG13 0.17 0.02 0.02 -0.04 0.97 1.13 1orpA1 VAL 68 HG23 0.21 0.03 -0.10 -0.04 0.95 1.05 1orpA1 PRO 69 HA 0.05 0.15 0.54 -0.51 4.44 4.67 1orpA1 PRO 69 HB2 0.05 -0.20 0.06 -0.04 2.28 2.15 1orpA1 PRO 69 HB3 0.04 0.05 0.12 -0.04 2.02 2.19 1orpA1 PRO 69 HG2 0.04 0.04 0.08 -0.04 2.03 2.16 1orpA1 PRO 69 HG3 0.04 0.13 0.06 -0.04 2.03 2.23 1orpA1 PRO 69 HD2 0.07 0.02 0.21 -0.04 3.68 3.94 1orpA1 PRO 69 HD3 0.06 0.21 0.22 -0.04 3.65 4.10 1orpA1 LEU 70 H 0.04 0.20 0.17 -0.55 8.37 8.23 1orpA1 LEU 70 HA 0.05 0.15 0.35 -0.75 4.35 4.15 1orpA1 LEU 70 HB2 0.02 0.10 0.14 -0.04 1.64 1.86 1orpA1 LEU 70 HB3 0.03 -0.06 0.14 -0.04 1.64 1.70 1orpA1 LEU 70 HG 0.02 -0.03 -0.23 -0.04 1.64 1.35 1orpA1 LEU 70 HD13 0.01 0.00 -0.07 -0.04 0.93 0.83 1orpA1 LEU 70 HD23 -0.00 0.01 -0.01 -0.04 0.89 0.85 1orpA1 GLU 71 H 0.04 0.10 -0.16 -0.55 8.60 8.04 1orpA1 GLU 72 H 0.07 0.19 -0.45 -0.55 8.60 7.86 1orpA1 GLU 72 HA 0.07 0.04 0.42 -0.75 4.29 4.07 1orpA1 GLU 72 HB2 0.07 -0.07 0.10 -0.04 2.09 2.15 1orpA1 GLU 72 HB3 0.10 0.20 0.12 -0.04 1.99 2.37 1orpA1 GLU 72 HG2 0.14 0.02 -0.22 -0.04 2.34 2.24 1orpA1 GLU 72 HG3 0.08 -0.03 0.02 -0.04 2.34 2.36 1orpA1 LEU 73 H 0.10 0.46 -0.07 -0.55 8.37 8.32 1orpA1 LEU 73 HA 0.16 0.03 0.38 -0.75 4.35 4.17 1orpA1 LEU 73 HB2 0.08 0.09 0.07 -0.04 1.64 1.84 1orpA1 LEU 73 HB3 0.06 0.05 0.12 -0.04 1.64 1.84 1orpA1 LEU 73 HG 0.05 -0.05 -0.23 -0.04 1.64 1.37 1orpA1 LEU 73 HD13 -0.03 -0.01 -0.00 -0.04 0.93 0.85 1orpA1 LEU 73 HD23 0.00 0.03 -0.00 -0.04 0.89 0.88 1orpA1 GLU 74 H 0.09 0.57 -0.13 -0.55 8.60 8.58 1orpA1 GLU 74 HA 0.17 0.03 0.26 -0.75 4.29 3.99 1orpA1 GLU 74 HB2 0.12 0.14 0.07 -0.04 2.09 2.37 1orpA1 GLU 74 HB3 0.25 -0.06 -0.09 -0.04 1.99 2.06 1orpA1 GLU 74 HG2 0.03 -0.00 0.01 -0.04 2.34 2.33 1orpA1 GLU 74 HG3 0.05 0.17 -0.04 -0.04 2.34 2.47 1orpA1 GLN 75 H 0.10 0.42 -0.35 -0.55 8.47 8.09 1orpA1 ASP 76 H 0.11 0.46 -0.18 -0.55 8.40 8.24 1orpA1 ASP 76 HA 0.07 0.01 0.45 -0.75 4.63 4.40 1orpA1 ASP 76 HB2 0.19 0.16 0.20 -0.04 2.71 3.22 1orpA1 ASP 76 HB3 0.22 -0.08 0.05 -0.04 2.70 2.84 1orpA1 ILE 77 H 0.08 0.44 -0.39 -0.55 8.25 7.83 1orpA1 ILE 77 HA 0.02 0.13 0.87 -0.75 4.18 4.44 1orpA1 ILE 77 HB 0.05 -0.07 0.16 -0.04 1.89 1.98 1orpA1 ILE 77 HG12 0.10 0.16 -0.06 -0.04 1.49 1.65 1orpA1 ILE 77 HG13 0.16 0.03 -0.09 -0.04 1.21 1.27 1orpA1 ILE 77 HG23 0.07 0.01 -0.17 -0.04 0.93 0.79 1orpA1 ILE 77 HD13 0.06 -0.02 -0.05 -0.04 0.88 0.82 1orpA1 ARG 78 H -0.05 0.39 -0.21 -0.55 8.46 8.04 1orpA1 SER 79 H -0.09 0.11 -0.24 -0.55 8.46 7.69 1orpA1 SER 79 HA -0.12 0.10 0.49 -0.75 4.49 4.21 1orpA1 SER 79 HB2 -0.05 -0.03 0.09 -0.04 3.95 3.93 1orpA1 SER 79 HB3 -0.06 0.01 0.05 -0.04 3.93 3.89 1orpA1 ILE 80 H -0.04 0.30 -0.45 -0.55 8.25 7.51 1orpA1 ILE 80 HA 0.00 -0.01 0.58 -0.75 4.18 4.00 1orpA1 ILE 80 HB 0.06 0.12 0.10 -0.04 1.89 2.13 1orpA1 ILE 80 HG12 -0.00 -0.09 -0.02 -0.04 1.49 1.34 1orpA1 ILE 80 HG13 0.00 0.00 -0.00 -0.04 1.21 1.18 1orpA1 ILE 80 HG23 0.02 0.05 -0.07 -0.04 0.93 0.90 1orpA1 ILE 80 HD13 -0.01 0.00 -0.18 -0.04 0.88 0.65 1orpA1 GLY 81 H 0.02 0.09 0.20 -0.55 8.43 8.19 1orpA1 GLY 81 HA2 0.09 -0.01 0.47 -0.51 4.01 4.06 1orpA1 GLY 81 HA3 0.04 0.07 0.38 -0.51 4.01 4.00 1orpA1 LEU 82 H 0.11 0.09 0.22 -0.55 8.37 8.25 1orpA1 LEU 82 HA -0.00 -0.07 0.38 -0.75 4.35 3.90 1orpA1 LEU 82 HB2 0.02 0.39 0.17 -0.04 1.64 2.18 1orpA1 LEU 82 HB3 -0.01 -0.13 0.21 -0.04 1.64 1.67 1orpA1 LEU 82 HG 0.01 0.03 -0.29 -0.04 1.64 1.35 1orpA1 LEU 82 HD13 -0.01 0.03 -0.05 -0.04 0.93 0.86 1orpA1 LEU 82 HD23 -0.00 -0.02 0.05 -0.04 0.89 0.87 1orpA1 TYR 83 H 0.39 0.24 -0.10 -0.55 8.29 8.27 1orpA1 TYR 83 HA -0.01 0.10 0.27 -0.75 4.56 4.17 1orpA1 TYR 83 HB2 0.00 0.03 -0.01 -0.04 3.06 3.04 1orpA1 TYR 83 HB3 -0.00 0.52 0.19 -0.04 2.98 3.64 1orpA1 TYR 83 HD2 0.00 0.01 -0.02 -0.04 7.15 7.10 1orpA1 TYR 83 HE2 0.00 -0.04 -0.03 -0.04 6.85 6.75 1orpA1 ARG 84 H -0.73 0.07 -0.18 -0.55 8.46 7.06 1orpA1 ARG 84 HA -0.30 0.10 0.43 -0.75 4.34 3.82 1orpA1 ARG 84 HB2 -0.31 -0.05 0.07 -0.04 1.90 1.58 1orpA1 ARG 84 HB3 -0.23 0.03 -0.01 -0.04 1.80 1.55 1orpA1 ARG 84 HG2 -1.12 0.04 -0.01 -0.04 1.67 0.54 1orpA1 ARG 84 HG3 -0.86 -0.00 0.04 -0.04 1.67 0.81 1orpA1 ARG 84 HD2 -0.18 0.00 -0.00 -0.04 3.22 3.00 1orpA1 ARG 84 HD3 -0.17 -0.00 -0.01 -0.04 3.22 3.00 1orpA1 ASN 85 H -0.14 0.12 -0.11 -0.55 8.53 7.85 1orpA1 ASN 85 HA -0.06 0.05 0.40 -0.75 4.76 4.39 1orpA1 ASN 85 HB2 -0.05 0.11 0.11 -0.04 2.88 3.01 1orpA1 ASN 85 HB3 -0.04 0.02 -0.01 -0.04 2.79 2.72 1orpA1 ASN 85 HD21 -0.04 0.01 0.02 -0.04 7.03 6.98 1orpA1 ASN 85 HD22 -0.04 0.04 0.05 -0.04 7.74 7.74 1orpA1 LYS 86 H -0.04 0.45 -0.25 -0.55 8.42 8.03 1orpA1 LYS 86 HA -0.03 0.02 0.36 -0.75 4.32 3.92 1orpA1 LYS 86 HB2 0.02 0.06 0.06 -0.04 1.87 1.96 1orpA1 LYS 86 HB3 -0.01 -0.04 -0.09 -0.04 1.79 1.61 1orpA1 LYS 86 HG2 -0.02 -0.04 -0.03 -0.04 1.46 1.33 1orpA1 LYS 86 HG3 -0.01 0.15 0.08 -0.04 1.46 1.65 1orpA1 LYS 86 HD2 0.03 0.01 -0.21 -0.04 1.69 1.48 1orpA1 LYS 86 HD3 0.00 -0.11 -0.02 -0.04 1.68 1.52 1orpA1 LYS 86 HE2 -0.01 -0.10 0.02 -0.04 2.99 2.86 1orpA1 LYS 86 HE3 0.01 -0.10 0.02 -0.04 2.99 2.88 1orpA1 ALA 87 H -0.01 0.73 -0.09 -0.55 8.40 8.48 1orpA1 ALA 87 HA -0.02 0.02 0.31 -0.75 4.34 3.90 1orpA1 ALA 87 HB3 0.03 0.02 0.03 -0.04 1.41 1.45 1orpA1 ARG 88 H -0.04 0.49 -0.24 -0.55 8.46 8.12 1orpA1 ARG 88 HA -0.01 -0.00 0.42 -0.75 4.34 3.98 1orpA1 ASN 89 H -0.04 0.61 -0.14 -0.55 8.53 8.42 1orpA1 ASN 89 HA -0.02 -0.05 0.34 -0.75 4.76 4.27 1orpA1 ASN 89 HB2 -0.04 0.13 0.13 -0.04 2.88 3.06 1orpA1 ASN 89 HB3 -0.03 0.09 -0.24 -0.04 2.79 2.57 1orpA1 ASN 89 HD21 -0.02 -0.09 -0.05 -0.04 7.03 6.83 1orpA1 ASN 89 HD22 -0.03 0.04 -0.09 -0.04 7.74 7.62 1orpA1 ILE 90 H -0.07 0.63 -0.24 -0.55 8.25 8.02 1orpA1 ILE 90 HA -0.12 0.02 0.40 -0.75 4.18 3.72 1orpA1 ILE 90 HB -0.14 0.18 0.12 -0.04 1.89 2.01 1orpA1 ILE 90 HG12 -0.19 -0.08 -0.02 -0.04 1.49 1.16 1orpA1 ILE 90 HG13 -0.10 0.30 0.04 -0.04 1.21 1.41 1orpA1 ILE 90 HG23 -0.55 -0.03 -0.14 -0.04 0.93 0.17 1orpA1 ILE 90 HD13 -0.14 -0.03 -0.14 -0.04 0.88 0.54 1orpA1 GLN 91 H -0.04 0.47 -0.17 -0.55 8.47 8.18 1orpA1 GLN 91 HA 0.02 -0.01 0.36 -0.75 4.36 3.97 1orpA1 GLN 91 HB2 0.00 0.10 0.16 -0.04 2.15 2.38 1orpA1 GLN 91 HB3 0.02 -0.03 0.01 -0.04 2.02 1.98 1orpA1 GLN 91 HG2 0.05 -0.02 -0.15 -0.04 2.40 2.25 1orpA1 GLN 91 HG3 0.01 0.15 0.04 -0.04 2.39 2.55 1orpA1 GLN 91 HE21 0.07 0.17 -0.11 -0.04 6.97 7.05 1orpA1 GLN 91 HE22 0.09 0.49 0.10 -0.04 7.69 8.33 1orpA1 LYS 92 H -0.01 0.49 -0.12 -0.55 8.42 8.22 1orpA1 LYS 92 HA 0.00 0.01 0.46 -0.75 4.32 4.04 1orpA1 LYS 92 HB2 -0.01 0.11 0.13 -0.04 1.87 2.06 1orpA1 LYS 92 HB3 0.00 -0.03 0.07 -0.04 1.79 1.78 1orpA1 LEU 93 H -0.01 0.56 -0.24 -0.55 8.37 8.14 1orpA1 LEU 93 HA 0.04 -0.00 0.48 -0.75 4.35 4.11 1orpA1 LEU 93 HB2 -0.01 0.22 0.13 -0.04 1.64 1.94 1orpA1 LEU 93 HB3 -0.03 0.10 0.26 -0.04 1.64 1.94 1orpA1 LEU 93 HG 0.04 -0.06 -0.05 -0.04 1.64 1.52 1orpA1 LEU 93 HD13 -0.04 0.02 -0.13 -0.04 0.93 0.74 1orpA1 LEU 93 HD23 0.06 -0.03 -0.31 -0.04 0.89 0.57 1orpA1 CYS 94 H 0.02 0.75 -0.00 -0.55 8.50 8.71 1orpA1 CYS 94 HA 0.10 -0.02 0.41 -0.75 4.58 4.32 1orpA1 CYS 94 HB2 0.06 0.13 0.15 -0.04 2.97 3.27 1orpA1 CYS 94 HB3 0.09 -0.11 0.06 -0.04 2.97 2.97 1orpA1 ALA 95 H 0.01 0.57 -0.20 -0.55 8.40 8.24 1orpA1 ALA 95 HA -0.03 -0.01 0.38 -0.75 4.34 3.92 1orpA1 ALA 95 HB3 -0.00 0.05 0.13 -0.04 1.41 1.55 1orpA1 MET 96 H 0.02 0.50 -0.30 -0.55 8.47 8.14 1orpA1 MET 96 HA -0.04 -0.03 0.48 -0.75 4.52 4.18 1orpA1 MET 96 HB2 0.02 0.10 0.15 -0.04 2.15 2.38 1orpA1 MET 96 HB3 0.08 0.14 0.12 -0.04 2.03 2.34 1orpA1 MET 96 HG2 0.02 -0.05 -0.10 -0.04 2.63 2.46 1orpA1 MET 96 HG3 -0.05 -0.07 0.06 -0.04 2.56 2.46 1orpA1 MET 96 HE3 0.02 0.03 0.01 -0.04 2.10 2.12 1orpA1 LEU 97 H 0.07 0.50 -0.16 -0.55 8.37 8.23 1orpA1 LEU 97 HA 0.31 0.06 0.39 -0.75 4.35 4.36 1orpA1 LEU 97 HB2 0.03 0.11 0.10 -0.04 1.64 1.85 1orpA1 LEU 97 HB3 0.06 -0.04 -0.21 -0.04 1.64 1.41 1orpA1 LEU 97 HG 0.13 0.29 -0.02 -0.04 1.64 2.01 1orpA1 LEU 97 HD13 0.20 -0.05 -0.13 -0.04 0.93 0.92 1orpA1 LEU 97 HD23 0.15 -0.00 -0.11 -0.04 0.89 0.89 1orpA1 ILE 98 H -0.03 0.51 -0.26 -0.55 8.25 7.91 1orpA1 ILE 98 HA -0.04 -0.06 0.42 -0.75 4.18 3.74 1orpA1 ILE 98 HB -0.09 0.19 0.18 -0.04 1.89 2.14 1orpA1 ILE 98 HG12 -0.32 -0.04 -0.00 -0.04 1.49 1.08 1orpA1 ILE 98 HG13 -0.19 0.04 0.01 -0.04 1.21 1.03 1orpA1 ILE 98 HG23 -0.04 -0.01 -0.13 -0.04 0.93 0.71 1orpA1 ILE 98 HD13 -0.46 -0.04 -0.15 -0.04 0.88 0.20 1orpA1 ASP 99 H -0.05 0.65 0.10 -0.55 8.40 8.54 1orpA1 ASP 99 HA -0.05 0.02 0.38 -0.75 4.63 4.23 1orpA1 ASP 99 HB2 -0.08 -0.02 0.13 -0.04 2.71 2.69 1orpA1 ASP 99 HB3 -0.06 -0.04 0.06 -0.04 2.70 2.62 1orpA1 LYS 100 H -0.19 0.63 0.01 -0.55 8.42 8.32 1orpA1 LYS 100 HA -0.24 0.17 0.88 -0.75 4.32 4.38 1orpA1 LYS 100 HB2 -0.83 0.13 0.07 -0.04 1.87 1.20 1orpA1 LYS 100 HB3 -0.73 -0.07 0.05 -0.04 1.79 1.01 1orpA1 TYR 101 H -0.14 0.39 -0.04 -0.55 8.29 7.96 1orpA1 TYR 101 HA -0.01 0.20 1.06 -0.75 4.56 5.06 1orpA1 TYR 101 HB2 0.00 0.09 0.24 -0.04 3.06 3.35 1orpA1 TYR 101 HB3 -0.00 -0.06 0.18 -0.04 2.98 3.06 1orpA1 TYR 101 HD2 0.00 -0.00 -0.06 -0.04 7.15 7.05 1orpA1 TYR 101 HE2 0.00 -0.03 -0.08 -0.04 6.85 6.70 1orpA1 ASN 102 H -0.01 0.24 -0.23 -0.55 8.53 7.98 1orpA1 ASN 102 HA 0.01 0.06 0.32 -0.75 4.76 4.40 1orpA1 ASN 102 HB2 0.02 -0.02 -0.12 -0.04 2.88 2.72 1orpA1 ASN 102 HB3 0.04 0.11 -0.07 -0.04 2.79 2.83 1orpA1 ASN 102 HD21 0.01 -0.04 0.03 -0.04 7.03 7.00 1orpA1 ASN 102 HD22 0.02 0.00 0.04 -0.04 7.74 7.76 1orpA1 GLY 103 H 0.02 0.49 -0.12 -0.55 8.43 8.28 1orpA1 GLY 103 HA2 -0.01 -0.11 -0.09 -0.51 4.01 3.29 1orpA1 GLY 103 HA3 0.03 -0.02 0.27 -0.51 4.01 3.77 1orpA1 GLU 104 H 0.08 0.59 -0.37 -0.55 8.60 8.35 1orpA1 GLU 104 HA 0.01 0.09 0.91 -0.75 4.29 4.55 1orpA1 GLU 104 HB2 0.04 0.08 -0.08 -0.04 2.09 2.09 1orpA1 GLU 104 HB3 0.04 -0.07 0.02 -0.04 1.99 1.93 1orpA1 VAL 105 H 0.11 0.07 0.07 -0.55 8.24 7.94 1orpA1 VAL 105 HA 0.08 0.11 0.49 -0.75 4.13 4.06 1orpA1 VAL 105 HB 0.29 -0.06 0.05 -0.04 2.12 2.36 1orpA1 VAL 105 HG13 0.19 0.06 -0.20 -0.04 0.97 0.98 1orpA1 VAL 105 HG23 0.26 -0.02 -0.14 -0.04 0.95 1.01 1orpA1 PRO 106 HA -0.17 0.06 0.41 -0.51 4.44 4.23 1orpA1 PRO 106 HB2 -0.33 -0.17 -0.03 -0.04 2.28 1.71 1orpA1 PRO 106 HB3 -0.61 0.10 0.06 -0.04 2.02 1.54 1orpA1 PRO 106 HG2 -0.27 -0.02 -0.04 -0.04 2.03 1.65 1orpA1 PRO 106 HG3 -0.99 0.11 -0.10 -0.04 2.03 1.01 1orpA1 PRO 106 HD2 -0.12 0.01 0.22 -0.04 3.68 3.75 1orpA1 PRO 106 HD3 -0.33 0.30 0.23 -0.04 3.65 3.81 1orpA1 ARG 107 H -0.25 0.14 0.14 -0.55 8.46 7.93 1orpA1 ARG 107 HA -0.42 0.20 0.61 -0.75 4.34 3.97 1orpA1 ARG 107 HB2 -0.31 -0.03 0.04 -0.04 1.90 1.56 1orpA1 ARG 107 HB3 -0.58 0.04 0.15 -0.04 1.80 1.36 1orpA1 ARG 107 HG2 -1.47 0.10 -0.10 -0.04 1.67 0.16 1orpA1 ARG 107 HG3 -0.45 -0.02 0.05 -0.04 1.67 1.20 1orpA1 ARG 107 HD2 -0.33 -0.02 0.02 -0.04 3.22 2.85 1orpA1 ARG 107 HD3 -0.75 0.03 0.03 -0.04 3.22 2.49 1orpA1 ASP 108 H -0.13 0.05 -0.28 -0.55 8.40 7.50 1orpA1 ASP 108 HA -0.03 0.20 0.78 -0.75 4.63 4.83 1orpA1 ASP 108 HB2 -0.05 0.11 0.01 -0.04 2.71 2.74 1orpA1 ASP 108 HB3 -0.07 -0.01 0.06 -0.04 2.70 2.65 1orpA1 ARG 109 H 0.01 0.24 0.12 -0.55 8.46 8.27 1orpA1 ARG 109 HA 0.01 0.14 0.29 -0.75 4.34 4.03 1orpA1 ARG 109 HB2 0.03 0.11 0.08 -0.04 1.90 2.08 1orpA1 ARG 109 HB3 0.01 -0.04 0.05 -0.04 1.80 1.78 1orpA1 ARG 109 HG2 0.01 0.03 -0.24 -0.04 1.67 1.43 1orpA1 ARG 109 HG3 0.02 0.06 -0.11 -0.04 1.67 1.59 1orpA1 ARG 109 HD2 -0.01 -0.03 -0.34 -0.04 3.22 2.80 1orpA1 ARG 109 HD3 -0.01 -0.01 -0.13 -0.04 3.22 3.03 1orpA1 ASP 110 H 0.00 0.13 -0.06 -0.55 8.40 7.92 1orpA1 ASP 110 HA -0.00 0.10 0.40 -0.75 4.63 4.37 1orpA1 ASP 110 HB2 0.01 -0.02 0.02 -0.04 2.71 2.68 1orpA1 ASP 110 HB3 0.01 0.08 -0.04 -0.04 2.70 2.70 1orpA1 GLU 111 H -0.02 0.00 -0.45 -0.55 8.60 7.58 1orpA1 GLU 111 HA 0.03 0.11 0.40 -0.75 4.29 4.08 1orpA1 GLU 111 HB2 -0.04 -0.13 0.02 -0.04 2.09 1.90 1orpA1 GLU 111 HB3 -0.20 0.08 -0.07 -0.04 1.99 1.76 1orpA1 GLU 111 HG2 0.04 -0.00 -0.01 -0.04 2.34 2.33 1orpA1 GLU 111 HG3 -0.04 0.06 -0.01 -0.04 2.34 2.31 1orpA1 LEU 112 H -0.06 0.38 -0.29 -0.55 8.37 7.86 1orpA1 LEU 112 HA -0.10 0.06 0.41 -0.75 4.35 3.97 1orpA1 LEU 112 HB2 -0.02 0.10 0.12 -0.04 1.64 1.81 1orpA1 LEU 112 HB3 -0.02 -0.08 -0.08 -0.04 1.64 1.43 1orpA1 LEU 112 HG -0.05 0.07 -0.12 -0.04 1.64 1.50 1orpA1 LEU 112 HD13 0.06 -0.02 -0.16 -0.04 0.93 0.77 1orpA1 LEU 112 HD23 -0.01 0.01 -0.05 -0.04 0.89 0.80 1orpA1 MET 113 H -0.01 0.29 -0.30 -0.55 8.47 7.91 1orpA1 MET 113 HA -0.00 0.14 0.25 -0.75 4.52 4.16 1orpA1 MET 113 HB2 0.00 0.09 0.08 -0.04 2.15 2.28 1orpA1 MET 113 HB3 0.00 -0.04 0.01 -0.04 2.03 1.96 1orpA1 MET 113 HG2 -0.01 -0.08 -0.37 -0.04 2.63 2.13 1orpA1 MET 113 HG3 -0.01 0.08 -0.12 -0.04 2.56 2.47 1orpA1 MET 113 HE3 -0.01 -0.03 -0.02 -0.04 2.10 2.00 1orpA1 LYS 114 H 0.03 0.25 -0.70 -0.55 8.42 7.45 1orpA1 LYS 114 HA 0.03 0.02 0.48 -0.75 4.32 4.11 1orpA1 LYS 114 HB2 0.14 0.13 0.03 -0.04 1.87 2.12 1orpA1 LYS 114 HB3 0.07 -0.07 0.05 -0.04 1.79 1.80 1orpA1 LYS 114 HG2 0.04 -0.06 -0.03 -0.04 1.46 1.37 1orpA1 LYS 114 HG3 0.05 0.16 0.05 -0.04 1.46 1.69 1orpA1 LYS 114 HD2 0.18 0.04 0.02 -0.04 1.69 1.88 1orpA1 LYS 114 HD3 0.07 -0.03 -0.01 -0.04 1.68 1.66 1orpA1 LYS 114 HE2 0.07 -0.06 -0.13 -0.04 2.99 2.82 1orpA1 LYS 114 HE3 0.07 -0.02 -0.05 -0.04 2.99 2.95 1orpA1 LEU 115 H 0.04 0.39 -0.24 -0.55 8.37 8.01 1orpA1 LEU 115 HA 0.07 0.03 0.44 -0.75 4.35 4.13 1orpA1 LEU 115 HB2 0.02 0.08 0.09 -0.04 1.64 1.79 1orpA1 LEU 115 HB3 0.03 0.00 -0.00 -0.04 1.64 1.63 1orpA1 LEU 115 HG 0.06 0.05 0.10 -0.04 1.64 1.80 1orpA1 LEU 115 HD13 0.02 -0.03 0.00 -0.04 0.93 0.88 1orpA1 LEU 115 HD23 0.18 -0.01 -0.01 -0.04 0.89 1.02 1orpA1 PRO 116 HA 0.00 0.02 0.43 -0.51 4.44 4.38 1orpA1 PRO 116 HB2 -0.01 0.05 0.10 -0.04 2.28 2.38 1orpA1 PRO 116 HB3 -0.00 -0.02 0.09 -0.04 2.02 2.05 1orpA1 PRO 116 HG2 0.01 -0.04 -0.06 -0.04 2.03 1.89 1orpA1 PRO 116 HG3 0.01 0.08 0.07 -0.04 2.03 2.15 1orpA1 PRO 116 HD2 0.02 0.03 0.09 -0.04 3.68 3.78 1orpA1 PRO 116 HD3 0.04 0.17 0.21 -0.04 3.65 4.02 1orpA1 GLY 117 H -0.01 0.11 0.12 -0.55 8.43 8.11 1orpA1 GLY 117 HA2 -0.02 -0.05 0.30 -0.51 4.01 3.73 1orpA1 GLY 117 HA3 -0.02 0.13 0.51 -0.51 4.01 4.12 1orpA1 VAL 118 H -0.01 0.60 -0.40 -0.55 8.24 7.88 1orpA1 VAL 118 HA -0.02 0.05 0.96 -0.75 4.13 4.37 1orpA1 VAL 118 HB -0.00 0.28 0.04 -0.04 2.12 2.39 1orpA1 VAL 118 HG13 -0.01 -0.06 -0.33 -0.04 0.97 0.52 1orpA1 VAL 118 HG23 -0.01 0.01 -0.26 -0.04 0.95 0.66 1orpA1 GLY 119 H -0.02 0.06 0.09 -0.55 8.43 8.02 1orpA1 GLY 119 HA2 -0.01 0.33 0.79 -0.51 4.01 4.61 1orpA1 GLY 119 HA3 -0.02 -0.03 0.32 -0.51 4.01 3.78 1orpA1 ARG 120 H -0.02 0.18 0.13 -0.55 8.46 8.19 1orpA1 ARG 120 HA -0.03 0.13 0.30 -0.75 4.34 4.00 1orpA1 ARG 120 HB2 -0.03 0.07 0.12 -0.04 1.90 2.02 1orpA1 ARG 120 HB3 -0.03 -0.04 0.11 -0.04 1.80 1.79 1orpA1 ARG 120 HG2 -0.05 -0.01 -0.13 -0.04 1.67 1.44 1orpA1 ARG 120 HG3 -0.04 0.01 0.01 -0.04 1.67 1.60 1orpA1 ARG 120 HD2 -0.03 0.04 -0.01 -0.04 3.22 3.18 1orpA1 ARG 120 HD3 -0.04 -0.04 -0.01 -0.04 3.22 3.09 1orpA1 LYS 121 H -0.03 0.10 -0.12 -0.55 8.42 7.82 1orpA1 LYS 121 HA -0.06 -0.01 0.37 -0.75 4.32 3.86 1orpA1 LYS 121 HB2 -0.04 0.11 0.09 -0.04 1.87 1.99 1orpA1 LYS 121 HB3 -0.03 -0.03 0.06 -0.04 1.79 1.75 1orpA1 LYS 121 HG2 -0.03 -0.09 -0.23 -0.04 1.46 1.06 1orpA1 LYS 121 HG3 -0.02 0.01 -0.15 -0.04 1.46 1.27 1orpA1 LYS 121 HD2 -0.02 0.03 -0.20 -0.04 1.69 1.46 1orpA1 LYS 121 HD3 -0.02 -0.02 -0.56 -0.04 1.68 1.04 1orpA1 LYS 121 HE2 0.03 -0.04 -0.14 -0.04 2.99 2.81 1orpA1 LYS 121 HE3 -0.00 -0.07 -0.07 -0.04 2.99 2.80 1orpA1 THR 122 H -0.03 0.06 -0.24 -0.55 8.28 7.52 1orpA1 THR 122 HA -0.03 0.05 0.29 -0.75 4.39 3.95 1orpA1 THR 122 HB -0.02 0.00 0.10 -0.04 4.32 4.35 1orpA1 THR 122 HG23 -0.03 0.03 -0.22 -0.04 1.22 0.96 1orpA1 ALA 123 H -0.02 0.54 -0.20 -0.55 8.40 8.17 1orpA1 ALA 123 HA -0.01 0.05 0.29 -0.75 4.34 3.91 1orpA1 ALA 123 HB3 -0.01 0.01 -0.03 -0.04 1.41 1.34 1orpA1 ASN 124 H -0.04 0.60 -0.30 -0.55 8.53 8.24 1orpA1 ASN 124 HA -0.03 0.02 0.28 -0.75 4.76 4.28 1orpA1 ASN 124 HB2 -0.10 0.09 0.09 -0.04 2.88 2.92 1orpA1 ASN 124 HB3 -0.15 -0.11 -0.29 -0.04 2.79 2.21 1orpA1 ASN 124 HD21 -0.09 -0.03 -0.10 -0.04 7.03 6.77 1orpA1 ASN 124 HD22 -0.11 -0.06 -0.17 -0.04 7.74 7.36 1orpA1 VAL 125 H -0.07 0.53 -0.13 -0.55 8.24 8.01 1orpA1 VAL 125 HA -0.10 -0.01 0.40 -0.75 4.13 3.67 1orpA1 VAL 125 HB -0.03 0.13 0.12 -0.04 2.12 2.30 1orpA1 VAL 125 HG13 0.01 -0.01 -0.17 -0.04 0.97 0.75 1orpA1 VAL 125 HG23 -0.02 0.02 -0.02 -0.04 0.95 0.89 1orpA1 VAL 126 H -0.04 0.59 -0.14 -0.55 8.24 8.10 1orpA1 VAL 126 HA -0.10 -0.04 0.27 -0.75 4.13 3.50 1orpA1 VAL 126 HB 0.00 0.10 0.07 -0.04 2.12 2.25 1orpA1 VAL 126 HG13 -0.01 -0.00 -0.19 -0.04 0.97 0.72 1orpA1 VAL 126 HG23 -0.05 0.03 -0.08 -0.04 0.95 0.81 1orpA1 VAL 127 H 0.03 0.59 -0.12 -0.55 8.24 8.19 1orpA1 VAL 127 HA 0.29 0.04 0.32 -0.75 4.13 4.02 1orpA1 VAL 127 HB 0.15 0.01 0.00 -0.04 2.12 2.24 1orpA1 VAL 127 HG13 0.10 0.01 -0.18 -0.04 0.97 0.87 1orpA1 VAL 127 HG23 0.06 0.05 -0.12 -0.04 0.95 0.90 1orpA1 SER 128 H 0.02 0.37 -0.35 -0.55 8.46 7.95 1orpA1 SER 128 HA 0.08 0.29 0.39 -0.75 4.49 4.49 1orpA1 SER 128 HB2 0.03 -0.00 0.10 -0.04 3.95 4.03 1orpA1 SER 128 HB3 0.00 0.02 0.21 -0.04 3.93 4.13 1orpA1 VAL 129 H 0.02 0.65 0.09 -0.55 8.24 8.45 1orpA1 VAL 129 HA 0.08 0.05 0.45 -0.75 4.13 3.96 1orpA1 VAL 129 HB -0.06 0.03 0.05 -0.04 2.12 2.11 1orpA1 VAL 129 HG13 0.04 -0.01 -0.11 -0.04 0.97 0.85 1orpA1 VAL 129 HG23 0.19 -0.02 0.05 -0.04 0.95 1.13 1orpA1 ALA 130 H -0.20 0.49 -0.06 -0.55 8.40 8.08 1orpA1 ALA 130 HA -0.19 0.12 0.63 -0.75 4.34 4.14 1orpA1 ALA 130 HB3 -0.73 0.01 0.07 -0.04 1.41 0.71 1orpA1 PHE 131 H -0.15 0.32 -0.14 -0.55 8.34 7.83 1orpA1 PHE 131 HA 0.03 0.21 0.97 -0.75 4.62 5.07 1orpA1 PHE 131 HB2 0.01 0.06 0.17 -0.04 3.15 3.35 1orpA1 PHE 131 HB3 0.01 -0.04 0.20 -0.04 3.06 3.19 1orpA1 PHE 131 HD2 0.01 0.03 -0.04 -0.04 7.28 7.24 1orpA1 PHE 131 HE2 0.01 0.04 -0.13 -0.04 7.38 7.26 1orpA1 PHE 131 HZ 0.02 -0.04 -0.12 -0.04 7.32 7.14 1orpA1 GLY 132 H 0.05 0.24 -0.27 -0.55 8.43 7.90 1orpA1 GLY 132 HA2 0.07 0.10 0.33 -0.51 4.01 4.00 1orpA1 GLY 132 HA3 0.07 -0.04 0.33 -0.51 4.01 3.86 1orpA1 VAL 133 H 0.13 0.49 -0.42 -0.55 8.24 7.89 1orpA1 VAL 133 HA 0.06 0.11 0.56 -0.75 4.13 4.11 1orpA1 VAL 133 HB 0.11 -0.15 -0.20 -0.04 2.12 1.84 1orpA1 VAL 133 HG13 0.08 -0.01 -0.14 -0.04 0.97 0.86 1orpA1 VAL 133 HG23 0.11 0.04 0.01 -0.04 0.95 1.07 1orpA1 PRO 134 HA 0.16 -0.06 0.49 -0.51 4.44 4.52 1orpA1 PRO 134 HB2 -0.20 -0.04 0.08 -0.04 2.28 2.08 1orpA1 PRO 134 HB3 -0.12 0.12 0.16 -0.04 2.02 2.14 1orpA1 PRO 134 HG2 -0.07 -0.05 0.14 -0.04 2.03 2.01 1orpA1 PRO 134 HG3 -0.19 0.01 0.07 -0.04 2.03 1.88 1orpA1 PRO 134 HD2 0.01 0.04 0.28 -0.04 3.68 3.96 1orpA1 PRO 134 HD3 -0.01 0.28 0.25 -0.04 3.65 4.13 1orpA1 ALA 135 H 0.26 0.26 0.20 -0.55 8.40 8.57 1orpA1 ALA 135 HA 0.25 0.07 0.44 -0.75 4.34 4.34 1orpA1 ALA 135 HB3 0.05 0.04 -0.14 -0.04 1.41 1.31 1orpA1 ILE 136 H -0.19 0.20 -0.02 -0.55 8.25 7.70 1orpA1 ILE 136 HA -0.14 0.24 0.88 -0.75 4.18 4.40 1orpA1 ILE 136 HB -0.33 -0.02 0.10 -0.04 1.89 1.61 1orpA1 ILE 136 HG12 -0.07 0.18 -0.16 -0.04 1.49 1.40 1orpA1 ILE 136 HG13 -0.45 -0.12 -0.40 -0.04 1.21 0.20 1orpA1 ILE 136 HG23 -0.08 0.00 -0.19 -0.04 0.93 0.62 1orpA1 ILE 136 HD13 -0.62 0.02 -0.20 -0.04 0.88 0.04 1orpA1 ALA 137 H -0.65 0.22 -0.07 -0.55 8.40 7.35 1orpA1 ALA 137 HA -0.17 0.04 0.50 -0.75 4.34 3.95 1orpA1 ALA 137 HB3 -0.38 0.01 -0.04 -0.04 1.41 0.95 1orpA1 VAL 138 H -0.07 0.14 0.10 -0.55 8.24 7.85 1orpA1 VAL 138 HA 0.01 0.15 0.91 -0.75 4.13 4.44 1orpA1 VAL 138 HB -0.05 -0.08 0.14 -0.04 2.12 2.09 1orpA1 VAL 138 HG13 -0.03 0.00 -0.13 -0.04 0.97 0.77 1orpA1 VAL 138 HG23 -0.06 0.07 -0.17 -0.04 0.95 0.74 1orpA1 ASP 139 H 0.04 0.11 0.06 -0.55 8.40 8.06 1orpA1 ASP 139 HA -0.02 0.23 0.79 -0.75 4.63 4.88 1orpA1 ASP 139 HB2 -0.03 0.01 0.17 -0.04 2.71 2.82 1orpA1 ASP 139 HB3 0.04 0.09 -0.07 -0.04 2.70 2.72 1orpA1 THR 140 H -0.11 0.20 0.15 -0.55 8.28 7.96 1orpA1 THR 140 HA -0.08 0.12 0.38 -0.75 4.39 4.05 1orpA1 THR 140 HB -0.14 0.02 0.15 -0.04 4.32 4.31 1orpA1 THR 140 HG23 -0.56 0.02 0.05 -0.04 1.22 0.69 1orpA1 HIS 141 H -0.27 0.05 -0.11 -0.55 8.41 7.53 1orpA1 HIS 141 HA -0.03 0.18 0.36 -0.75 4.63 4.39 1orpA1 HIS 141 HB2 -0.04 -0.11 0.07 -0.04 3.26 3.15 1orpA1 HIS 141 HB3 -0.04 0.14 -0.01 -0.04 3.20 3.24 1orpA1 HIS 141 HD2 -0.07 -0.03 0.03 -0.04 6.97 6.85 1orpA1 HIS 141 HE1 -0.12 0.03 -0.03 -0.04 7.75 7.59 1orpA1 VAL 142 H 0.08 -0.02 -0.16 -0.55 8.24 7.58 1orpA1 VAL 142 HA 0.04 0.11 0.26 -0.75 4.13 3.79 1orpA1 VAL 142 HB 0.04 -0.18 0.14 -0.04 2.12 2.07 1orpA1 VAL 142 HG13 0.04 0.03 -0.16 -0.04 0.97 0.84 1orpA1 VAL 142 HG23 0.12 0.08 0.06 -0.04 0.95 1.16 1orpA1 GLU 143 H -0.02 0.47 -0.29 -0.55 8.60 8.22 1orpA1 GLU 143 HA -0.06 0.01 0.32 -0.75 4.29 3.80 1orpA1 GLU 143 HB2 -0.03 -0.06 -0.02 -0.04 2.09 1.94 1orpA1 GLU 143 HB3 -0.03 0.09 0.06 -0.04 1.99 2.06 1orpA1 GLU 143 HG2 -0.07 0.03 -0.28 -0.04 2.34 1.99 1orpA1 GLU 143 HG3 -0.06 -0.03 -0.08 -0.04 2.34 2.13 1orpA1 ARG 144 H -0.03 0.51 -0.08 -0.55 8.46 8.31 1orpA1 ARG 144 HA -0.07 0.01 0.43 -0.75 4.34 3.95 1orpA1 ARG 144 HB2 0.02 0.02 0.15 -0.04 1.90 2.05 1orpA1 ARG 144 HB3 0.03 0.07 0.18 -0.04 1.80 2.04 1orpA1 ARG 144 HG2 0.06 0.01 -0.18 -0.04 1.67 1.52 1orpA1 ARG 144 HG3 0.13 -0.05 0.04 -0.04 1.67 1.74 1orpA1 ARG 144 HD2 0.07 0.08 -0.04 -0.04 3.22 3.29 1orpA1 ARG 144 HD3 0.05 -0.11 -0.02 -0.04 3.22 3.10 1orpA1 VAL 145 H -0.01 0.66 -0.07 -0.55 8.24 8.27 1orpA1 VAL 145 HA -0.03 0.03 0.38 -0.75 4.13 3.77 1orpA1 VAL 145 HB -0.02 0.05 0.08 -0.04 2.12 2.20 1orpA1 VAL 145 HG13 -0.15 -0.02 -0.16 -0.04 0.97 0.61 1orpA1 VAL 145 HG23 0.21 0.04 0.01 -0.04 0.95 1.16 1orpA1 SER 146 H -0.16 0.57 -0.18 -0.55 8.46 8.14 1orpA1 SER 146 HA -0.58 0.00 0.35 -0.75 4.49 3.51 1orpA1 SER 146 HB2 -0.11 0.11 0.09 -0.04 3.95 4.00 1orpA1 SER 146 HB3 0.03 -0.10 -0.05 -0.04 3.93 3.77 1orpA1 LYS 147 H -0.37 0.59 -0.20 -0.55 8.42 7.89 1orpA1 LYS 147 HA -0.65 0.06 0.49 -0.75 4.32 3.47 1orpA1 LYS 147 HB2 -0.98 0.10 0.16 -0.04 1.87 1.10 1orpA1 LYS 147 HB3 -2.59 -0.07 -0.01 -0.04 1.79 -0.92 1orpA1 LYS 147 HG2 -0.49 0.03 -0.26 -0.04 1.46 0.70 1orpA1 LYS 147 HG3 -0.34 0.00 -0.05 -0.04 1.46 1.03 1orpA1 LYS 147 HD2 -0.16 -0.05 -0.08 -0.04 1.69 1.36 1orpA1 LYS 147 HD3 -0.11 -0.02 0.05 -0.04 1.68 1.56 1orpA1 LYS 147 HE2 -0.06 0.03 -0.06 -0.04 2.99 2.86 1orpA1 LYS 147 HE3 -0.09 -0.14 -0.12 -0.04 2.99 2.60 1orpA1 ARG 148 H -0.39 0.87 0.09 -0.55 8.46 8.48 1orpA1 ARG 148 HA 0.18 0.01 0.40 -0.75 4.34 4.17 1orpA1 ARG 148 HB2 -0.02 0.08 0.14 -0.04 1.90 2.06 1orpA1 ARG 148 HB3 0.09 -0.13 -0.01 -0.04 1.80 1.71 1orpA1 ARG 148 HG2 0.41 -0.06 0.05 -0.04 1.67 2.03 1orpA1 ARG 148 HG3 0.14 0.11 0.08 -0.04 1.67 1.96 1orpA1 ARG 148 HD2 0.09 0.03 -0.08 -0.04 3.22 3.22 1orpA1 ARG 148 HD3 0.12 -0.08 -0.05 -0.04 3.22 3.17 1orpA1 LEU 149 H -0.29 0.57 -0.23 -0.55 8.37 7.88 1orpA1 LEU 149 HA -0.06 -0.06 0.55 -0.75 4.35 4.02 1orpA1 LEU 149 HB2 -0.57 0.34 0.14 -0.04 1.64 1.51 1orpA1 LEU 149 HB3 -0.57 -0.03 -0.07 -0.04 1.64 0.92 1orpA1 LEU 149 HG -0.08 0.01 0.00 -0.04 1.64 1.53 1orpA1 LEU 149 HD13 0.00 -0.03 -0.06 -0.04 0.93 0.80 1orpA1 LEU 149 HD23 -0.48 -0.01 -0.06 -0.04 0.89 0.30 1orpA1 GLY 150 H -0.20 0.33 -0.46 -0.55 8.43 7.55 1orpA1 GLY 150 HA2 -0.07 0.14 0.39 -0.51 4.01 3.95 1orpA1 GLY 150 HA3 0.02 0.05 0.61 -0.51 4.01 4.19 1orpA1 PHE 151 H -0.00 0.80 0.21 -0.55 8.34 8.79 1orpA1 PHE 151 HA -0.06 0.03 0.50 -0.75 4.62 4.33 1orpA1 PHE 151 HB2 -0.12 0.06 0.21 -0.04 3.15 3.27 1orpA1 PHE 151 HB3 -0.08 -0.06 -0.06 -0.04 3.06 2.82 1orpA1 PHE 151 HD2 -0.06 0.01 -0.17 -0.04 7.28 7.01 1orpA1 PHE 151 HE2 -0.06 -0.00 -0.08 -0.04 7.38 7.20 1orpA1 PHE 151 HZ -0.09 -0.02 -0.09 -0.04 7.32 7.07 1orpA1 CYS 152 H -0.03 0.30 -0.04 -0.55 8.50 8.17 1orpA1 CYS 152 HA -0.01 0.16 0.52 -0.75 4.58 4.49 1orpA1 CYS 152 HB2 -0.04 -0.13 0.07 -0.04 2.97 2.83 1orpA1 CYS 152 HB3 -0.01 0.06 -0.18 -0.04 2.97 2.79 1orpA1 ARG 153 H -0.02 0.06 0.10 -0.55 8.46 8.05 1orpA1 ARG 153 HA 0.00 0.24 0.62 -0.75 4.34 4.45 1orpA1 TRP 154 H 0.26 0.20 0.18 -0.55 7.97 8.06 1orpA1 TRP 154 HA 0.00 0.13 0.42 -0.75 4.62 4.41 1orpA1 TRP 154 HB2 0.00 -0.03 0.12 -0.04 3.23 3.28 1orpA1 TRP 154 HB3 -0.00 0.03 0.03 -0.04 3.23 3.24 1orpA1 TRP 154 HD1 0.00 -0.02 0.08 -0.04 7.22 7.24 1orpA1 TRP 154 HE1 0.00 0.04 -0.01 -0.04 10.20 10.19 1orpA1 TRP 154 HE3 -0.01 -0.02 0.04 -0.04 7.59 7.57 1orpA1 TRP 154 HZ2 -0.00 -0.00 -0.08 -0.04 7.44 7.32 1orpA1 TRP 154 HZ3 -0.01 -0.02 0.00 -0.04 7.13 7.06 1orpA1 TRP 154 HH2 -0.01 0.03 -0.01 -0.04 7.19 7.16 1orpA1 ASP 155 H 0.14 -0.01 -0.30 -0.55 8.40 7.67 1orpA1 ASP 155 HA 0.11 0.21 0.62 -0.75 4.63 4.81 1orpA1 ASP 156 H 0.03 0.26 -0.39 -0.55 8.40 7.75 1orpA1 ASP 156 HA 0.01 -0.02 0.38 -0.75 4.63 4.24 1orpA1 ASP 156 HB2 -0.03 0.16 -0.02 -0.04 2.71 2.78 1orpA1 ASP 156 HB3 -0.02 -0.08 -0.04 -0.04 2.70 2.51 1orpA1 SER 157 H -0.01 0.02 0.17 -0.55 8.46 8.10 1orpA1 SER 157 HA -0.00 0.25 0.53 -0.75 4.49 4.51 1orpA1 SER 157 HB2 -0.01 -0.03 0.19 -0.04 3.95 4.05 1orpA1 SER 157 HB3 -0.00 0.17 0.15 -0.04 3.93 4.20 1orpA1 VAL 158 H -0.02 0.21 0.16 -0.55 8.24 8.04 1orpA1 VAL 158 HA -0.03 0.15 0.36 -0.75 4.13 3.86 1orpA1 VAL 158 HB -0.04 0.03 0.05 -0.04 2.12 2.12 1orpA1 VAL 158 HG13 -0.02 0.03 0.01 -0.04 0.97 0.95 1orpA1 VAL 158 HG23 -0.03 -0.00 0.09 -0.04 0.95 0.97 1orpA1 LEU 159 H -0.03 0.09 -0.15 -0.55 8.37 7.73 1orpA1 LEU 159 HA -0.05 0.10 0.39 -0.75 4.35 4.03 1orpA1 LEU 159 HB2 -0.03 -0.01 0.11 -0.04 1.64 1.66 1orpA1 LEU 159 HB3 -0.03 0.03 -0.01 -0.04 1.64 1.59 1orpA1 LEU 159 HG -0.03 0.00 0.02 -0.04 1.64 1.59 1orpA1 LEU 159 HD13 -0.02 0.02 -0.04 -0.04 0.93 0.85 1orpA1 LEU 159 HD23 -0.05 0.01 0.01 -0.04 0.89 0.81 1orpA1 GLU 160 H -0.03 0.03 -0.27 -0.55 8.60 7.79 1orpA1 GLU 160 HA -0.04 0.09 0.36 -0.75 4.29 3.95 1orpA1 VAL 161 H -0.04 0.44 -0.34 -0.55 8.24 7.75 1orpA1 VAL 161 HA -0.04 0.07 0.34 -0.75 4.13 3.74 1orpA1 VAL 161 HB -0.05 0.10 0.06 -0.04 2.12 2.18 1orpA1 VAL 161 HG13 -0.03 -0.01 -0.23 -0.04 0.97 0.65 1orpA1 VAL 161 HG23 -0.05 0.08 -0.13 -0.04 0.95 0.81 1orpA1 GLU 162 H -0.07 0.46 -0.18 -0.55 8.60 8.26 1orpA1 GLU 162 HA -0.15 0.03 0.40 -0.75 4.29 3.82 1orpA1 GLU 162 HB2 -0.10 0.03 0.14 -0.04 2.09 2.12 1orpA1 GLU 162 HB3 -0.11 0.10 0.15 -0.04 1.99 2.09 1orpA1 GLU 162 HG2 -0.25 -0.05 -0.06 -0.04 2.34 1.94 1orpA1 GLU 162 HG3 -0.19 0.22 0.10 -0.04 2.34 2.44 1orpA1 LYS 163 H -0.09 0.54 -0.16 -0.55 8.42 8.15 1orpA1 LYS 163 HA -0.14 0.02 0.43 -0.75 4.32 3.87 1orpA1 LYS 163 HB2 -0.06 0.08 0.09 -0.04 1.87 1.94 1orpA1 LYS 163 HB3 -0.06 -0.01 0.03 -0.04 1.79 1.71 1orpA1 LYS 163 HG2 -0.08 -0.06 -0.01 -0.04 1.46 1.26 1orpA1 LYS 163 HG3 -0.06 0.26 -0.03 -0.04 1.46 1.58 1orpA1 LYS 163 HD2 -0.04 0.02 -0.02 -0.04 1.69 1.61 1orpA1 LYS 163 HD3 -0.04 -0.04 -0.05 -0.04 1.68 1.51 1orpA1 LYS 163 HE2 -0.03 -0.10 -0.13 -0.04 2.99 2.69 1orpA1 LYS 163 HE3 -0.03 0.04 -0.04 -0.04 2.99 2.93 1orpA1 THR 164 H -0.08 0.38 -0.33 -0.55 8.28 7.71 1orpA1 THR 164 HA -0.06 0.03 0.38 -0.75 4.39 3.99 1orpA1 THR 164 HB -0.06 0.11 0.13 -0.04 4.32 4.46 1orpA1 THR 164 HG23 -0.07 0.02 -0.08 -0.04 1.22 1.05 1orpA1 LEU 165 H -0.12 0.45 -0.15 -0.55 8.37 8.00 1orpA1 LEU 165 HA -0.13 0.01 0.41 -0.75 4.35 3.88 1orpA1 LEU 165 HB2 -0.22 0.07 0.08 -0.04 1.64 1.53 1orpA1 LEU 165 HB3 -0.14 -0.05 -0.03 -0.04 1.64 1.38 1orpA1 LEU 165 HG -0.06 0.35 0.08 -0.04 1.64 1.96 1orpA1 LEU 165 HD13 -0.01 -0.03 -0.12 -0.04 0.93 0.73 1orpA1 LEU 165 HD23 -0.00 -0.02 -0.08 -0.04 0.89 0.76 1orpA1 MET 166 H -0.32 0.53 -0.14 -0.55 8.47 7.99 1orpA1 MET 166 HA -0.76 0.01 0.32 -0.75 4.52 3.34 1orpA1 MET 166 HB2 -0.28 0.05 0.10 -0.04 2.15 1.98 1orpA1 MET 166 HB3 -0.33 -0.03 -0.02 -0.04 2.03 1.60 1orpA1 MET 166 HG2 -1.82 -0.08 -0.02 -0.04 2.63 0.66 1orpA1 MET 166 HG3 -0.61 0.31 0.06 -0.04 2.56 2.27 1orpA1 MET 166 HE3 -0.18 -0.01 -0.15 -0.04 2.10 1.72 1orpA1 LYS 167 H -0.08 0.42 -0.34 -0.55 8.42 7.87 1orpA1 LYS 167 HA 0.06 -0.02 0.34 -0.75 4.32 3.94 1orpA1 ILE 168 H -0.03 0.26 -0.33 -0.55 8.25 7.60 1orpA1 ILE 168 HA -0.00 0.03 0.60 -0.75 4.18 4.06 1orpA1 ILE 168 HB -0.09 -0.05 0.19 -0.04 1.89 1.90 1orpA1 ILE 168 HG12 -0.08 -0.10 0.00 -0.04 1.49 1.27 1orpA1 ILE 168 HG13 -0.07 0.10 0.04 -0.04 1.21 1.24 1orpA1 ILE 168 HG23 -0.08 -0.04 -0.13 -0.04 0.93 0.64 1orpA1 ILE 168 HD13 -0.19 -0.04 -0.08 -0.04 0.88 0.53 1orpA1 ILE 169 H 0.03 0.42 0.12 -0.55 8.25 8.27 1orpA1 ILE 169 HA 0.10 0.02 0.36 -0.75 4.18 3.91 1orpA1 ILE 169 HB 0.28 -0.02 -0.13 -0.04 1.89 1.98 1orpA1 ILE 169 HG12 0.02 -0.03 -0.03 -0.04 1.49 1.40 1orpA1 ILE 169 HG13 -0.02 0.07 0.12 -0.04 1.21 1.34 1orpA1 ILE 169 HG23 0.23 0.00 -0.25 -0.04 0.93 0.88 1orpA1 ILE 169 HD13 0.01 -0.03 -0.10 -0.04 0.88 0.72 1orpA1 PRO 170 HA 0.03 0.13 0.52 -0.51 4.44 4.61 1orpA1 PRO 170 HB2 -0.03 -0.09 0.09 -0.04 2.28 2.20 1orpA1 PRO 170 HB3 -0.04 0.04 0.10 -0.04 2.02 2.08 1orpA1 PRO 170 HG2 0.01 0.02 0.08 -0.04 2.03 2.10 1orpA1 PRO 170 HG3 0.03 0.15 0.08 -0.04 2.03 2.24 1orpA1 PRO 170 HD2 0.07 0.02 0.16 -0.04 3.68 3.88 1orpA1 PRO 170 HD3 0.06 0.20 0.21 -0.04 3.65 4.09 1orpA1 LYS 171 H -0.34 0.26 0.19 -0.55 8.42 7.98 1orpA1 LYS 171 HA -3.23 0.06 0.33 -0.75 4.32 0.72 1orpA1 LYS 171 HB2 -0.82 0.08 0.16 -0.04 1.87 1.24 1orpA1 LYS 171 HB3 -0.49 -0.04 0.10 -0.04 1.79 1.32 1orpA1 LYS 171 HG2 -0.61 0.01 -0.20 -0.04 1.46 0.63 1orpA1 LYS 171 HG3 -1.25 0.01 0.05 -0.04 1.46 0.22 1orpA1 GLU 172 H -0.29 0.06 -0.47 -0.55 8.60 7.36 1orpA1 GLU 172 HA -0.18 0.10 0.45 -0.75 4.29 3.91 1orpA1 GLU 173 H -0.13 1.06 -0.20 -0.55 8.60 8.78 1orpA1 GLU 173 HA 0.04 0.19 0.98 -0.75 4.29 4.74 1orpA1 GLU 173 HB2 0.09 0.08 -0.01 -0.04 2.09 2.21 1orpA1 GLU 173 HB3 0.07 -0.06 0.10 -0.04 1.99 2.06 1orpA1 GLU 173 HG2 0.01 0.08 -0.20 -0.04 2.34 2.19 1orpA1 GLU 173 HG3 -0.01 -0.06 -0.19 -0.04 2.34 2.03 1orpA1 TRP 174 H 0.08 0.37 -0.18 -0.55 7.97 7.69 1orpA1 TRP 174 HA 0.02 0.05 0.22 -0.75 4.62 4.15 1orpA1 TRP 174 HB2 0.01 0.00 0.02 -0.04 3.23 3.22 1orpA1 TRP 174 HB3 -0.00 -0.04 -0.36 -0.04 3.23 2.78 1orpA1 TRP 174 HD1 -0.00 -0.09 -0.49 -0.04 7.22 6.59 1orpA1 TRP 174 HE1 -0.01 0.86 -0.11 -0.04 10.20 10.90 1orpA1 TRP 174 HE3 -0.01 -0.05 -0.64 -0.04 7.59 6.85 1orpA1 TRP 174 HZ2 -0.01 0.16 0.02 -0.04 7.44 7.57 1orpA1 TRP 174 HZ3 -0.01 0.05 -0.05 -0.04 7.13 7.08 1orpA1 TRP 174 HH2 -0.01 -0.02 -0.02 -0.04 7.19 7.10 1orpA1 SER 175 H 0.23 0.18 -0.14 -0.55 8.46 8.18 1orpA1 SER 175 HA 0.16 0.15 0.46 -0.75 4.49 4.50 1orpA1 SER 175 HB2 0.14 0.02 0.05 -0.04 3.95 4.11 1orpA1 SER 175 HB3 0.20 0.04 -0.07 -0.04 3.93 4.05 1orpA1 ILE 176 H 0.14 0.17 -0.18 -0.55 8.25 7.83 1orpA1 ILE 176 HA 0.21 0.08 0.37 -0.75 4.18 4.08 1orpA1 ILE 176 HB 0.08 0.03 0.09 -0.04 1.89 2.04 1orpA1 ILE 176 HG12 0.04 0.04 -0.00 -0.04 1.49 1.53 1orpA1 ILE 176 HG13 0.05 -0.04 -0.10 -0.04 1.21 1.08 1orpA1 ILE 176 HG23 0.07 0.01 -0.02 -0.04 0.93 0.95 1orpA1 ILE 176 HD13 0.03 0.01 0.04 -0.04 0.88 0.91 1orpA1 THR 177 H 0.14 0.53 -0.27 -0.55 8.28 8.13 1orpA1 THR 177 HA 0.07 0.05 0.39 -0.75 4.39 4.15 1orpA1 THR 177 HB 0.13 0.09 0.05 -0.04 4.32 4.56 1orpA1 THR 177 HG23 0.07 -0.03 -0.11 -0.04 1.22 1.11 1orpA1 HIS 178 H 0.16 0.55 -0.22 -0.55 8.41 8.35 1orpA1 HIS 178 HA -0.02 -0.03 0.41 -0.75 4.63 4.23 1orpA1 HIS 178 HB2 -0.06 -0.08 0.18 -0.04 3.26 3.25 1orpA1 HIS 178 HB3 -0.10 0.37 0.30 -0.04 3.20 3.72 1orpA1 HIS 178 HD2 -0.07 0.10 0.08 -0.04 6.97 7.03 1orpA1 HIS 178 HE1 -0.19 -0.03 -0.08 -0.04 7.75 7.41 1orpA1 HIS 179 H -0.06 0.46 -0.17 -0.55 8.41 8.10 1orpA1 HIS 179 HA -0.35 -0.04 0.42 -0.75 4.63 3.90 1orpA1 HIS 179 HB2 -0.11 0.20 0.00 -0.04 3.26 3.32 1orpA1 HIS 179 HB3 -0.30 -0.06 -0.36 -0.04 3.20 2.44 1orpA1 HIS 179 HD2 -0.04 0.01 -0.32 -0.04 6.97 6.58 1orpA1 HIS 179 HE1 0.13 0.02 -0.09 -0.04 7.75 7.77 1orpA1 ARG 180 H 0.02 0.59 -0.16 -0.55 8.46 8.36 1orpA1 ARG 180 HA 0.03 0.05 0.43 -0.75 4.34 4.09 1orpA1 ARG 180 HB2 0.06 0.07 0.14 -0.04 1.90 2.12 1orpA1 ARG 180 HB3 0.11 -0.06 -0.13 -0.04 1.80 1.67 1orpA1 ARG 180 HG2 0.09 0.19 0.03 -0.04 1.67 1.93 1orpA1 ARG 180 HG3 0.03 0.08 0.06 -0.04 1.67 1.80 1orpA1 ARG 180 HD2 0.05 -0.07 -0.13 -0.04 3.22 3.03 1orpA1 ARG 180 HD3 0.06 -0.06 -0.12 -0.04 3.22 3.07 1orpA1 MET 181 H 0.01 0.64 -0.21 -0.55 8.47 8.36 1orpA1 MET 181 HA 0.10 0.03 0.38 -0.75 4.52 4.28 1orpA1 MET 181 HB2 0.02 0.11 0.12 -0.04 2.15 2.36 1orpA1 MET 181 HB3 0.05 -0.11 -0.03 -0.04 2.03 1.89 1orpA1 MET 181 HG2 0.06 -0.04 -0.04 -0.04 2.63 2.57 1orpA1 MET 181 HG3 0.07 0.27 0.03 -0.04 2.56 2.89 1orpA1 MET 181 HE3 0.08 -0.02 -0.05 -0.04 2.10 2.08 1orpA1 ILE 182 H -0.09 0.52 -0.25 -0.55 8.25 7.88 1orpA1 ILE 182 HA -0.02 -0.14 0.35 -0.75 4.18 3.62 1orpA1 ILE 182 HB 0.02 0.22 0.20 -0.04 1.89 2.29 1orpA1 ILE 182 HG12 -0.46 0.48 0.13 -0.04 1.49 1.60 1orpA1 ILE 182 HG13 -0.41 -0.04 -0.02 -0.04 1.21 0.70 1orpA1 ILE 182 HG23 -0.02 -0.04 -0.09 -0.04 0.93 0.73 1orpA1 ILE 182 HD13 0.09 -0.06 0.00 -0.04 0.88 0.87 1orpA1 PHE 183 H 0.20 0.81 -0.02 -0.55 8.34 8.78 1orpA1 PHE 183 HA -0.37 -0.05 0.39 -0.75 4.62 3.85 1orpA1 PHE 183 HB2 -0.29 0.16 0.20 -0.04 3.15 3.19 1orpA1 PHE 183 HB3 -1.32 0.02 -0.03 -0.04 3.06 1.68 1orpA1 PHE 183 HD2 -0.04 -0.01 0.01 -0.04 7.28 7.20 1orpA1 PHE 183 HE2 -0.05 0.10 -0.00 -0.04 7.38 7.39 1orpA1 PHE 183 HZ -0.47 0.05 -0.01 -0.04 7.32 6.86 1orpA1 PHE 184 H 0.05 0.77 -0.19 -0.55 8.34 8.42 1orpA1 PHE 184 HA 0.16 0.04 0.33 -0.75 4.62 4.39 1orpA1 PHE 184 HB2 0.15 0.12 0.10 -0.04 3.15 3.48 1orpA1 PHE 184 HB3 0.03 0.07 0.12 -0.04 3.06 3.24 1orpA1 PHE 184 HD2 0.14 0.05 -0.09 -0.04 7.28 7.34 1orpA1 PHE 184 HE2 0.01 0.02 -0.05 -0.04 7.38 7.31 1orpA1 PHE 184 HZ 0.19 -0.04 -0.08 -0.04 7.32 7.35 1orpA1 GLY 185 H 0.00 0.57 -0.29 -0.55 8.43 8.16 1orpA1 GLY 185 HA2 -0.07 0.05 0.37 -0.51 4.01 3.86 1orpA1 GLY 185 HA3 -0.00 -0.02 0.23 -0.51 4.01 3.71 1orpA1 ARG 186 H -0.52 0.57 -0.10 -0.55 8.46 7.86 1orpA1 ARG 186 HA -0.63 0.02 0.59 -0.75 4.34 3.57 1orpA1 ARG 186 HB2 -1.04 -0.10 0.05 -0.04 1.90 0.77 1orpA1 ARG 186 HB3 -1.03 0.07 0.10 -0.04 1.80 0.89 1orpA1 ARG 186 HG2 -1.59 0.07 -0.24 -0.04 1.67 -0.13 1orpA1 ARG 186 HG3 -0.61 -0.07 0.06 -0.04 1.67 1.01 1orpA1 ARG 186 HD2 -0.98 0.05 -0.04 -0.04 3.22 2.21 1orpA1 ARG 186 HD3 -0.53 -0.05 -0.01 -0.04 3.22 2.60 1orpA1 TYR 187 H -0.39 0.69 -0.02 -0.55 8.29 8.02 1orpA1 TYR 187 HA -0.11 0.18 0.93 -0.75 4.56 4.81 1orpA1 TYR 187 HB2 -0.11 0.11 0.03 -0.04 3.06 3.06 1orpA1 TYR 187 HB3 0.09 -0.01 0.12 -0.04 2.98 3.14 1orpA1 TYR 187 HD2 -0.48 0.05 0.02 -0.04 7.15 6.70 1orpA1 TYR 187 HE2 -0.92 -0.03 -0.02 -0.04 6.85 5.83 1orpA1 HIS 188 H -0.11 0.17 -0.31 -0.55 8.41 7.62 1orpA1 HIS 188 HA -0.06 0.18 0.93 -0.75 4.63 4.93 1orpA1 HIS 188 HB2 0.09 0.00 -0.11 -0.04 3.26 3.19 1orpA1 HIS 188 HB3 -0.74 0.13 0.27 -0.04 3.20 2.81 1orpA1 HIS 188 HD2 -0.65 -0.06 -0.10 -0.04 6.97 6.11 1orpA1 HIS 188 HE1 0.01 0.14 -0.08 -0.04 7.75 7.77 1orpA1 CYS 189 H -0.52 0.63 0.19 -0.55 8.50 8.25 1orpA1 CYS 189 HA -0.19 -0.00 0.52 -0.75 4.58 4.16 1orpA1 CYS 189 HB2 -0.11 -0.04 0.03 -0.04 2.97 2.81 1orpA1 CYS 189 HB3 -0.04 -0.03 0.07 -0.04 2.97 2.93 1orpA1 LYS 190 H -0.14 0.50 -0.53 -0.55 8.42 7.70 1orpA1 ALA 191 H 0.01 0.05 0.11 -0.55 8.40 8.02 1orpA1 ALA 191 HA 0.03 0.17 0.50 -0.75 4.34 4.28 1orpA1 ALA 191 HB3 0.01 -0.03 0.08 -0.04 1.41 1.43 1orpA1 GLN 192 H -0.01 -0.02 -0.00 -0.55 8.47 7.89 1orpA1 SER 193 H -0.03 0.01 -0.16 -0.55 8.46 7.73 1orpA1 PRO 194 HA -0.13 0.14 0.62 -0.51 4.44 4.55 1orpA1 PRO 194 HB2 -0.06 -0.10 -0.06 -0.04 2.28 2.01 1orpA1 PRO 194 HB3 -0.04 0.16 -0.03 -0.04 2.02 2.06 1orpA1 PRO 194 HG2 -0.02 -0.05 0.06 -0.04 2.03 1.99 1orpA1 PRO 194 HG3 0.01 0.05 -0.02 -0.04 2.03 2.03 1orpA1 PRO 194 HD2 -0.02 0.16 0.07 -0.04 3.68 3.85 1orpA1 PRO 194 HD3 -0.01 0.30 -0.34 -0.04 3.65 3.55 1orpA1 GLN 195 H -0.37 0.45 0.14 -0.55 8.47 8.15 1orpA1 GLN 195 HA -0.12 0.15 0.56 -0.75 4.36 4.20 1orpA1 GLN 195 HB2 -0.77 -0.03 0.15 -0.04 2.15 1.47 1orpA1 GLN 195 HB3 -0.12 -0.05 0.13 -0.04 2.02 1.94 1orpA1 GLN 195 HG2 -0.09 0.00 0.01 -0.04 2.40 2.28 1orpA1 GLN 195 HG3 -0.19 0.14 0.16 -0.04 2.39 2.45 1orpA1 GLN 195 HE21 0.04 -0.01 0.06 -0.04 6.97 7.01 1orpA1 GLN 195 HE22 -0.01 -0.03 0.03 -0.04 7.69 7.64 1orpA1 CYS 196 H -0.07 0.46 -0.48 -0.55 8.50 7.86 1orpA1 CYS 196 HA 0.03 -0.06 0.27 -0.75 4.58 4.08 1orpA1 CYS 196 HB2 0.02 0.11 0.05 -0.04 2.97 3.11 1orpA1 CYS 196 HB3 0.04 -0.07 0.03 -0.04 2.97 2.94 1orpA1 PRO 197 HA 0.04 0.04 0.37 -0.51 4.44 4.37 1orpA1 PRO 197 HB2 0.01 0.00 -0.03 -0.04 2.28 2.23 1orpA1 PRO 197 HB3 0.02 0.03 0.04 -0.04 2.02 2.07 1orpA1 PRO 197 HG2 0.00 0.06 0.03 -0.04 2.03 2.08 1orpA1 PRO 197 HG3 0.01 0.07 0.06 -0.04 2.03 2.13 1orpA1 PRO 197 HD2 -0.02 0.07 -0.09 -0.04 3.68 3.60 1orpA1 PRO 197 HD3 -0.00 0.12 0.12 -0.04 3.65 3.85 1orpA1 SER 198 H 0.05 0.20 -0.53 -0.55 8.46 7.63 1orpA1 CYS 199 H 0.13 0.68 -0.05 -0.55 8.50 8.71 1orpA1 CYS 199 HA 0.27 0.25 0.92 -0.75 4.58 5.27 1orpA1 CYS 199 HB2 0.35 0.18 -0.01 -0.04 2.97 3.45 1orpA1 CYS 199 HB3 0.21 -0.02 0.20 -0.04 2.97 3.32 1orpA1 PRO 200 HA 0.13 0.12 0.45 -0.51 4.44 4.63 1orpA1 PRO 200 HB2 0.08 0.00 0.02 -0.04 2.28 2.34 1orpA1 PRO 200 HB3 0.06 0.04 0.12 -0.04 2.02 2.19 1orpA1 PRO 200 HG2 0.00 0.06 0.04 -0.04 2.03 2.09 1orpA1 PRO 200 HG3 0.03 0.09 0.02 -0.04 2.03 2.14 1orpA1 PRO 200 HD2 0.12 0.06 0.14 -0.04 3.68 3.96 1orpA1 PRO 200 HD3 0.07 0.33 0.34 -0.04 3.65 4.35 1orpA1 LEU 201 H 0.23 0.01 -0.71 -0.55 8.37 7.35 1orpA1 LEU 201 HA 0.24 0.27 0.89 -0.75 4.35 5.00 1orpA1 LEU 201 HB2 0.21 -0.00 -0.08 -0.04 1.64 1.72 1orpA1 LEU 201 HB3 0.08 -0.00 -0.01 -0.04 1.64 1.67 1orpA1 LEU 201 HG 0.11 -0.03 -0.29 -0.04 1.64 1.39 1orpA1 LEU 201 HD13 -0.17 0.02 -0.04 -0.04 0.93 0.69 1orpA1 LEU 201 HD23 0.14 0.08 -0.02 -0.04 0.89 1.05 1orpA1 LEU 202 H 0.19 0.30 -0.04 -0.55 8.37 8.28 1orpA1 LEU 202 HA 0.09 -0.03 0.38 -0.75 4.35 4.04 1orpA1 HIS 203 H 0.33 0.13 -0.46 -0.55 8.41 7.86 1orpA1 HIS 203 HA 0.04 0.09 0.31 -0.75 4.63 4.32 1orpA1 HIS 203 HB2 0.03 0.00 0.07 -0.04 3.26 3.33 1orpA1 HIS 203 HB3 0.06 0.00 0.00 -0.04 3.20 3.22 1orpA1 HIS 203 HD2 0.12 -0.11 -0.36 -0.04 6.97 6.58 1orpA1 HIS 203 HE1 -0.24 -0.04 -0.07 -0.04 7.75 7.35 1orpA1 LEU 204 H -0.20 0.43 -0.54 -0.55 8.37 7.51 1orpA1 LEU 204 HA -0.11 0.14 0.61 -0.75 4.35 4.23 1orpA1 LEU 204 HB2 -0.14 -0.05 0.17 -0.04 1.64 1.58 1orpA1 LEU 204 HB3 -0.39 0.03 -0.08 -0.04 1.64 1.16 1orpA1 LEU 204 HG -0.82 -0.04 -0.11 -0.04 1.64 0.62 1orpA1 LEU 204 HD13 -0.03 0.08 -0.15 -0.04 0.93 0.80 1orpA1 LEU 204 HD23 -0.04 -0.02 -0.03 -0.04 0.89 0.75 1orpA1 CYS 205 H -0.01 0.27 -0.02 -0.55 8.50 8.19 1orpA1 CYS 205 HA 0.02 0.26 0.98 -0.75 4.58 5.08 1orpA1 CYS 205 HB2 0.05 0.11 -0.14 -0.04 2.97 2.95 1orpA1 CYS 205 HB3 0.06 -0.07 0.08 -0.04 2.97 3.00 1orpA1 ARG 206 H 0.05 0.33 0.18 -0.55 8.46 8.47 1orpA1 GLU 207 H 0.12 0.42 0.10 -0.55 8.60 8.68 1orpA1 GLU 207 HA 0.12 0.09 0.49 -0.75 4.29 4.24 1orpA1 GLU 207 HB2 0.28 0.09 0.21 -0.04 2.09 2.64 1orpA1 GLU 207 HB3 0.14 -0.04 0.05 -0.04 1.99 2.10 1orpA1 GLU 207 HG2 0.21 0.01 -0.01 -0.04 2.34 2.51 1orpA1 GLU 207 HG3 0.11 -0.00 -0.11 -0.04 2.34 2.30 1orpA1 GLY 208 H 0.08 0.07 -0.37 -0.55 8.43 7.66 1orpA1 GLY 208 HA2 0.06 0.09 0.40 -0.51 4.01 4.04 1orpA1 GLY 208 HA3 0.07 0.02 0.22 -0.51 4.01 3.82 1orpA1 LYS 209 H 0.05 0.45 -0.16 -0.55 8.42 8.20 1orpA1 LYS 209 HA 0.04 0.05 0.53 -0.75 4.32 4.19 1orpA1 LYS 209 HB2 0.04 0.07 0.14 -0.04 1.87 2.08 1orpA1 LYS 209 HB3 0.03 -0.06 0.02 -0.04 1.79 1.74 1orpA1 LYS 209 HG2 0.05 -0.07 0.02 -0.04 1.46 1.41 1orpA1 LYS 209 HG3 0.04 0.23 0.13 -0.04 1.46 1.82 1orpA1 LYS 210 H 0.04 0.39 -0.20 -0.55 8.42 8.10 1orpA1 LYS 210 HA 0.02 -0.01 0.42 -0.75 4.32 3.99 1orpA1 ARG 211 H 0.03 0.23 -0.43 -0.55 8.46 7.73 1orpA1 MET 212 H 0.03 0.30 -0.23 -0.55 8.47 8.02 1orpA1 MET 212 HA 0.02 0.01 0.46 -0.75 4.52 4.25 1orpA1 MET 212 HB2 0.03 -0.00 0.17 -0.04 2.15 2.30 1orpA1 MET 212 HB3 0.02 -0.06 0.01 -0.04 2.03 1.97 1orpA1 MET 212 HG2 0.04 0.40 0.13 -0.04 2.63 3.16 1orpA1 MET 212 HG3 0.04 -0.07 -0.02 -0.04 2.56 2.47 1orpA1 MET 212 HE3 0.03 -0.00 -0.00 -0.04 2.10 2.08 1orpA1 ARG 213 H 0.02 0.50 -0.05 -0.55 8.46 8.37 1orpA1 ARG 213 HA 0.01 0.02 0.23 -0.75 4.34 3.85