============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 15 1.000 4.839 62.019 38.191 -99.200 -91.000 TYR 31 0.840 10.613 63.790 37.551 -99.200 -91.000 PHE 41 1.000 13.295 49.680 30.749 -99.200 -91.000 HIS 47 0.900 21.417 63.768 34.477 -99.200 -91.000 PHE 55 1.000 8.576 63.533 28.559 -99.200 -91.000 TYR 56 0.840 6.756 65.417 33.032 -99.200 -91.000 HIS 74 0.900 8.506 47.762 53.792 -99.200 -91.000 PHE 82 1.000 0.725 56.690 34.504 -99.200 -91.000 TRP 88 1.040 -0.977 61.989 17.149 -99.200 -91.000 TRP6 88 1.020 -0.985 59.962 15.932 -99.200 -91.000 PHE 103 1.000 9.338 58.615 45.116 -99.200 -91.000 HIS 106 0.900 18.003 65.347 50.097 -99.200 -91.000 TYR 115 0.840 9.037 49.030 32.633 -99.200 -91.000 TRP 116 1.040 4.935 54.782 27.228 -99.200 -91.000 TRP6 116 1.020 4.763 55.481 24.969 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ohoA1 ASN 2 HA -0.07 0.04 0.25 -0.75 4.76 4.23 1ohoA1 LEU 3 H -0.01 0.01 0.07 -0.55 8.37 7.90 1ohoA1 LEU 3 HA 0.03 0.15 0.31 -0.75 4.35 4.08 1ohoA1 LEU 3 HB2 0.02 -0.08 0.08 -0.04 1.64 1.62 1ohoA1 LEU 3 HB3 0.01 -0.03 0.07 -0.04 1.64 1.65 1ohoA1 LEU 3 HG 0.03 0.06 -0.23 -0.04 1.64 1.46 1ohoA1 LEU 3 HD13 0.07 0.04 -0.17 -0.04 0.93 0.82 1ohoA1 LEU 3 HD23 0.04 -0.00 -0.12 -0.04 0.89 0.76 1ohoA1 PRO 4 HA -0.06 -0.01 0.37 -0.51 4.44 4.23 1ohoA1 PRO 4 HB2 -0.24 -0.04 -0.12 -0.04 2.28 1.83 1ohoA1 PRO 4 HB3 -0.18 0.08 0.05 -0.04 2.02 1.92 1ohoA1 PRO 4 HG2 -0.12 -0.07 0.03 -0.04 2.03 1.83 1ohoA1 PRO 4 HG3 -0.32 0.03 0.01 -0.04 2.03 1.70 1ohoA1 PRO 4 HD2 0.05 0.06 0.13 -0.04 3.68 3.87 1ohoA1 PRO 4 HD3 -0.00 0.23 0.24 -0.04 3.65 4.07 1ohoA1 THR 5 H -0.05 0.06 0.17 -0.55 8.28 7.90 1ohoA1 THR 5 HA 0.02 0.22 0.55 -0.75 4.39 4.42 1ohoA1 THR 5 HB 0.03 -0.06 0.20 -0.04 4.32 4.45 1ohoA1 THR 5 HG23 -0.00 0.06 0.07 -0.04 1.22 1.31 1ohoA1 ALA 6 H 0.06 0.18 0.17 -0.55 8.40 8.26 1ohoA1 ALA 6 HA -0.09 0.20 0.39 -0.75 4.34 4.09 1ohoA1 ALA 6 HB3 -0.15 0.02 0.00 -0.04 1.41 1.24 1ohoA1 GLN 7 H -0.01 0.09 -0.11 -0.55 8.47 7.88 1ohoA1 GLN 7 HA -0.03 0.13 0.41 -0.75 4.36 4.11 1ohoA1 GLN 7 HB2 -0.02 -0.03 0.04 -0.04 2.15 2.10 1ohoA1 GLN 7 HB3 -0.02 0.07 0.00 -0.04 2.02 2.02 1ohoA1 GLN 7 HG2 -0.01 0.05 0.03 -0.04 2.40 2.43 1ohoA1 GLN 7 HG3 0.01 -0.06 0.06 -0.04 2.39 2.35 1ohoA1 GLN 7 HE21 0.00 0.03 0.01 -0.04 6.97 6.97 1ohoA1 GLN 7 HE22 0.01 -0.00 0.02 -0.04 7.69 7.67 1ohoA1 GLU 8 H -0.06 0.04 -0.35 -0.55 8.60 7.68 1ohoA1 GLU 8 HA -0.08 0.09 0.48 -0.75 4.29 4.02 1ohoA1 GLU 8 HB2 -0.10 -0.03 0.13 -0.04 2.09 2.05 1ohoA1 GLU 8 HB3 -0.13 0.10 0.02 -0.04 1.99 1.94 1ohoA1 GLU 8 HG2 -0.06 0.07 0.02 -0.04 2.34 2.34 1ohoA1 GLU 8 HG3 -0.05 -0.10 0.01 -0.04 2.34 2.17 1ohoA1 VAL 9 H -0.14 0.54 -0.25 -0.55 8.24 7.84 1ohoA1 VAL 9 HA -0.51 0.05 0.34 -0.75 4.13 3.25 1ohoA1 VAL 9 HB -0.11 0.12 0.07 -0.04 2.12 2.15 1ohoA1 VAL 9 HG13 -0.03 0.01 -0.32 -0.04 0.97 0.59 1ohoA1 VAL 9 HG23 -0.22 0.05 -0.21 -0.04 0.95 0.53 1ohoA1 GLN 10 H -0.08 0.41 -0.28 -0.55 8.47 7.97 1ohoA1 GLN 10 HA -0.03 0.01 0.34 -0.75 4.36 3.93 1ohoA1 GLN 10 HB2 -0.04 0.14 0.17 -0.04 2.15 2.38 1ohoA1 GLN 10 HB3 -0.02 -0.04 0.00 -0.04 2.02 1.92 1ohoA1 GLN 10 HG2 -0.02 -0.01 0.00 -0.04 2.40 2.34 1ohoA1 GLN 10 HG3 -0.04 0.08 0.02 -0.04 2.39 2.41 1ohoA1 GLN 10 HE21 -0.01 -0.07 0.06 -0.04 6.97 6.91 1ohoA1 GLN 10 HE22 -0.01 0.51 0.17 -0.04 7.69 8.31 1ohoA1 GLY 11 H -0.07 0.33 -0.28 -0.55 8.43 7.87 1ohoA1 GLY 11 HA2 -0.02 0.03 0.47 -0.51 4.01 3.98 1ohoA1 GLY 11 HA3 -0.04 0.06 0.31 -0.51 4.01 3.82 1ohoA1 LEU 12 H -0.13 0.63 -0.04 -0.55 8.37 8.28 1ohoA1 LEU 12 HA -0.01 0.04 0.44 -0.75 4.35 4.06 1ohoA1 LEU 12 HB2 -0.40 0.03 0.13 -0.04 1.64 1.37 1ohoA1 LEU 12 HB3 0.01 -0.00 -0.03 -0.04 1.64 1.58 1ohoA1 LEU 12 HG -0.17 0.05 0.08 -0.04 1.64 1.55 1ohoA1 LEU 12 HD13 -0.48 -0.00 -0.05 -0.04 0.93 0.36 1ohoA1 LEU 12 HD23 -0.01 0.00 0.04 -0.04 0.89 0.89 1ohoA1 MET 13 H -0.01 0.63 -0.15 -0.55 8.47 8.39 1ohoA1 MET 13 HA 0.13 0.03 0.40 -0.75 4.52 4.33 1ohoA1 MET 13 HB2 0.05 0.10 0.04 -0.04 2.15 2.29 1ohoA1 MET 13 HB3 0.07 -0.04 -0.06 -0.04 2.03 1.95 1ohoA1 MET 13 HG2 0.21 -0.04 -0.09 -0.04 2.63 2.66 1ohoA1 MET 13 HG3 0.17 0.13 -0.02 -0.04 2.56 2.80 1ohoA1 MET 13 HE3 0.05 -0.02 -0.26 -0.04 2.10 1.83 1ohoA1 ALA 14 H 0.02 0.42 -0.30 -0.55 8.40 7.99 1ohoA1 ALA 14 HA 0.03 0.01 0.46 -0.75 4.34 4.08 1ohoA1 ALA 14 HB3 0.01 0.03 0.13 -0.04 1.41 1.54 1ohoA1 ARG 15 H 0.03 0.53 -0.19 -0.55 8.46 8.28 1ohoA1 ARG 15 HA -0.00 -0.00 0.42 -0.75 4.34 3.99 1ohoA1 ARG 15 HB2 0.01 0.02 0.11 -0.04 1.90 2.00 1ohoA1 ARG 15 HB3 0.04 0.16 0.15 -0.04 1.80 2.11 1ohoA1 ARG 15 HG2 0.01 -0.00 -0.23 -0.04 1.67 1.40 1ohoA1 ARG 15 HG3 -0.01 -0.07 0.04 -0.04 1.67 1.58 1ohoA1 ARG 15 HD2 -0.00 -0.02 -0.01 -0.04 3.22 3.15 1ohoA1 ARG 15 HD3 0.01 0.04 -0.02 -0.04 3.22 3.21 1ohoA1 PHE 16 H 0.17 0.50 -0.24 -0.55 8.34 8.21 1ohoA1 PHE 16 HA -0.07 0.01 0.34 -0.75 4.62 4.15 1ohoA1 PHE 16 HB2 -0.04 0.07 0.08 -0.04 3.15 3.22 1ohoA1 PHE 16 HB3 -0.06 0.19 0.11 -0.04 3.06 3.26 1ohoA1 PHE 16 HD2 -0.16 0.03 -0.12 -0.04 7.28 6.99 1ohoA1 PHE 16 HE2 -0.04 0.01 -0.14 -0.04 7.38 7.18 1ohoA1 PHE 16 HZ 0.33 -0.00 -0.14 -0.04 7.32 7.47 1ohoA1 ILE 17 H 0.04 0.43 -0.24 -0.55 8.25 7.93 1ohoA1 ILE 17 HA -0.28 0.02 0.34 -0.75 4.18 3.50 1ohoA1 ILE 17 HB -0.05 0.14 0.10 -0.04 1.89 2.04 1ohoA1 ILE 17 HG12 -0.03 0.14 0.01 -0.04 1.49 1.57 1ohoA1 ILE 17 HG13 -0.11 -0.03 -0.08 -0.04 1.21 0.95 1ohoA1 ILE 17 HG23 -0.08 -0.03 -0.27 -0.04 0.93 0.51 1ohoA1 ILE 17 HD13 -0.70 -0.01 -0.15 -0.04 0.88 -0.03 1ohoA1 GLU 18 H -0.07 0.43 -0.22 -0.55 8.60 8.20 1ohoA1 GLU 18 HA -0.06 0.05 0.46 -0.75 4.29 3.98 1ohoA1 GLU 18 HB2 -0.05 0.16 0.19 -0.04 2.09 2.35 1ohoA1 GLU 18 HB3 -0.04 -0.06 0.03 -0.04 1.99 1.88 1ohoA1 GLU 18 HG2 -0.03 -0.03 0.06 -0.04 2.34 2.30 1ohoA1 GLU 18 HG3 -0.03 0.19 0.09 -0.04 2.34 2.56 1ohoA1 LEU 19 H -0.15 0.58 -0.17 -0.55 8.37 8.09 1ohoA1 LEU 19 HA -0.11 -0.03 0.43 -0.75 4.35 3.88 1ohoA1 LEU 19 HB2 -0.27 0.18 0.09 -0.04 1.64 1.60 1ohoA1 LEU 19 HB3 -0.18 -0.08 -0.07 -0.04 1.64 1.27 1ohoA1 LEU 19 HG -0.07 0.18 -0.02 -0.04 1.64 1.69 1ohoA1 LEU 19 HD13 -0.05 -0.03 -0.24 -0.04 0.93 0.57 1ohoA1 LEU 19 HD23 -0.06 -0.03 -0.04 -0.04 0.89 0.72 1ohoA1 VAL 20 H -0.36 0.51 -0.19 -0.55 8.24 7.64 1ohoA1 VAL 20 HA -0.24 -0.01 0.35 -0.75 4.13 3.48 1ohoA1 VAL 20 HB -0.30 0.09 0.09 -0.04 2.12 1.97 1ohoA1 VAL 20 HG13 -0.06 -0.01 -0.24 -0.04 0.97 0.62 1ohoA1 VAL 20 HG23 -0.67 0.03 -0.07 -0.04 0.95 0.20 1ohoA1 ASP 21 H -0.13 0.56 -0.17 -0.55 8.40 8.11 1ohoA1 ASP 21 HA -0.05 -0.02 0.42 -0.75 4.63 4.22 1ohoA1 ASP 21 HB2 -0.05 0.14 0.25 -0.04 2.71 3.00 1ohoA1 ASP 21 HB3 -0.06 0.05 0.25 -0.04 2.70 2.90 1ohoA1 VAL 22 H -0.08 0.45 -0.07 -0.55 8.24 8.00 1ohoA1 VAL 22 HA -0.04 0.08 0.54 -0.75 4.13 3.96 1ohoA1 VAL 22 HB -0.04 -0.06 0.06 -0.04 2.12 2.05 1ohoA1 VAL 22 HG13 -0.04 0.02 0.05 -0.04 0.97 0.97 1ohoA1 VAL 22 HG23 -0.06 -0.01 0.03 -0.04 0.95 0.86 1ohoA1 GLY 23 H -0.09 0.34 -0.39 -0.55 8.43 7.74 1ohoA1 GLY 23 HA2 -0.07 0.06 0.24 -0.51 4.01 3.73 1ohoA1 GLY 23 HA3 -0.04 0.12 0.51 -0.51 4.01 4.09 1ohoA1 ASP 24 H -0.09 0.35 -0.01 -0.55 8.40 8.10 1ohoA1 ASP 24 HA -0.04 0.14 0.64 -0.75 4.63 4.61 1ohoA1 ASP 24 HB2 -0.05 0.10 0.05 -0.04 2.71 2.76 1ohoA1 ASP 24 HB3 -0.07 -0.04 0.19 -0.04 2.70 2.74 1ohoA1 ILE 25 H -0.04 0.44 0.07 -0.55 8.25 8.18 1ohoA1 ILE 25 HA -0.09 0.08 0.25 -0.75 4.18 3.67 1ohoA1 ILE 25 HB -0.01 -0.04 0.11 -0.04 1.89 1.91 1ohoA1 ILE 25 HG12 0.01 -0.00 -0.14 -0.04 1.49 1.32 1ohoA1 ILE 25 HG13 -0.02 0.14 -0.01 -0.04 1.21 1.28 1ohoA1 ILE 25 HG23 0.03 -0.00 -0.13 -0.04 0.93 0.78 1ohoA1 ILE 25 HD13 0.01 0.04 0.02 -0.04 0.88 0.91 1ohoA1 GLU 26 H -0.02 0.14 -0.12 -0.55 8.60 8.06 1ohoA1 GLU 26 HA 0.01 0.08 0.40 -0.75 4.29 4.03 1ohoA1 GLU 26 HB2 -0.01 -0.01 0.04 -0.04 2.09 2.07 1ohoA1 GLU 26 HB3 0.00 0.04 -0.01 -0.04 1.99 1.98 1ohoA1 GLU 26 HG2 0.01 0.02 0.01 -0.04 2.34 2.34 1ohoA1 GLU 26 HG3 -0.00 -0.03 0.04 -0.04 2.34 2.31 1ohoA1 ALA 27 H -0.03 0.13 -0.30 -0.55 8.40 7.65 1ohoA1 ALA 27 HA -0.01 0.07 0.42 -0.75 4.34 4.06 1ohoA1 ALA 27 HB3 -0.03 0.03 0.04 -0.04 1.41 1.40 1ohoA1 ILE 28 H -0.08 0.45 -0.23 -0.55 8.25 7.83 1ohoA1 ILE 28 HA -0.08 0.04 0.36 -0.75 4.18 3.75 1ohoA1 ILE 28 HB -0.24 0.11 0.07 -0.04 1.89 1.79 1ohoA1 ILE 28 HG12 -0.39 -0.04 -0.17 -0.04 1.49 0.84 1ohoA1 ILE 28 HG13 -0.21 0.18 -0.16 -0.04 1.21 0.98 1ohoA1 ILE 28 HG23 -0.56 -0.01 -0.24 -0.04 0.93 0.08 1ohoA1 ILE 28 HD13 -0.39 0.00 -0.29 -0.04 0.88 0.16 1ohoA1 VAL 29 H 0.00 0.55 -0.10 -0.55 8.24 8.14 1ohoA1 VAL 29 HA 0.22 0.01 0.32 -0.75 4.13 3.93 1ohoA1 VAL 29 HB 0.04 0.08 0.10 -0.04 2.12 2.30 1ohoA1 VAL 29 HG13 0.06 -0.02 -0.08 -0.04 0.97 0.88 1ohoA1 VAL 29 HG23 0.06 0.06 -0.01 -0.04 0.95 1.02 1ohoA1 GLN 30 H 0.05 0.37 -0.35 -0.55 8.47 7.99 1ohoA1 GLN 30 HA 0.06 0.03 0.38 -0.75 4.36 4.08 1ohoA1 GLN 30 HB2 0.03 0.11 0.08 -0.04 2.15 2.32 1ohoA1 GLN 30 HB3 0.03 -0.05 0.04 -0.04 2.02 2.00 1ohoA1 GLN 30 HG2 0.03 -0.07 0.02 -0.04 2.40 2.34 1ohoA1 GLN 30 HG3 0.02 0.26 0.08 -0.04 2.39 2.71 1ohoA1 GLN 30 HE21 0.01 -0.05 -0.07 -0.04 6.97 6.83 1ohoA1 GLN 30 HE22 0.01 0.00 -0.14 -0.04 7.69 7.52 1ohoA1 MET 31 H 0.08 0.38 -0.53 -0.55 8.47 7.85 1ohoA1 MET 31 HA 0.03 0.08 0.57 -0.75 4.52 4.45 1ohoA1 MET 31 HB2 0.02 0.23 0.10 -0.04 2.15 2.45 1ohoA1 MET 31 HB3 -0.04 -0.13 0.06 -0.04 2.03 1.87 1ohoA1 MET 31 HG2 0.05 -0.03 0.01 -0.04 2.63 2.62 1ohoA1 MET 31 HG3 0.04 0.21 0.04 -0.04 2.56 2.81 1ohoA1 MET 31 HE3 0.12 -0.00 0.02 -0.04 2.10 2.20 1ohoA1 TYR 32 H 0.21 0.42 -0.32 -0.55 8.29 8.05 1ohoA1 TYR 32 HA -0.02 -0.00 0.80 -0.75 4.56 4.58 1ohoA1 TYR 32 HB2 0.03 0.15 0.08 -0.04 3.06 3.28 1ohoA1 TYR 32 HB3 -0.00 0.03 -0.02 -0.04 2.98 2.95 1ohoA1 TYR 32 HD2 0.03 0.10 -0.09 -0.04 7.15 7.15 1ohoA1 TYR 32 HE2 0.13 -0.02 -0.20 -0.04 6.85 6.72 1ohoA1 ALA 33 H 0.09 0.61 0.17 -0.55 8.40 8.72 1ohoA1 ALA 33 HA 0.01 0.08 0.41 -0.75 4.34 4.09 1ohoA1 ALA 33 HB3 0.01 -0.02 -0.00 -0.04 1.41 1.36 1ohoA1 ASP 34 H -0.02 0.14 0.15 -0.55 8.40 8.12 1ohoA1 ASP 34 HA -0.01 0.13 0.38 -0.75 4.63 4.38 1ohoA1 ASP 34 HB2 -0.02 -0.02 0.12 -0.04 2.71 2.75 1ohoA1 ASP 34 HB3 -0.01 0.07 0.15 -0.04 2.70 2.87 1ohoA1 ASP 35 H -0.04 0.05 -0.29 -0.55 8.40 7.58 1ohoA1 ASP 35 HA -0.33 0.14 0.91 -0.75 4.63 4.60 1ohoA1 ASP 35 HB2 0.14 0.05 0.17 -0.04 2.71 3.02 1ohoA1 ASP 35 HB3 0.02 -0.01 -0.01 -0.04 2.70 2.66 1ohoA1 ALA 36 H -0.07 0.40 -0.36 -0.55 8.40 7.83 1ohoA1 ALA 36 HA 0.01 0.18 0.52 -0.75 4.34 4.29 1ohoA1 ALA 36 HB3 0.11 -0.02 0.04 -0.04 1.41 1.50 1ohoA1 THR 37 H 0.04 0.48 0.40 -0.55 8.28 8.65 1ohoA1 THR 37 HA 0.01 0.33 1.12 -0.75 4.39 5.10 1ohoA1 THR 37 HB 0.04 0.02 0.05 -0.04 4.32 4.40 1ohoA1 THR 37 HG23 0.21 0.00 -0.04 -0.04 1.22 1.35 1ohoA1 VAL 38 H -0.05 0.63 0.32 -0.55 8.24 8.59 1ohoA1 VAL 38 HA 0.01 0.21 1.05 -0.75 4.13 4.64 1ohoA1 VAL 38 HB -0.17 -0.03 0.04 -0.04 2.12 1.92 1ohoA1 VAL 38 HG13 -0.12 -0.01 -0.26 -0.04 0.97 0.54 1ohoA1 VAL 38 HG23 -0.08 -0.01 -0.28 -0.04 0.95 0.53 1ohoA1 GLU 39 H 0.01 0.70 0.29 -0.55 8.60 9.05 1ohoA1 GLU 39 HA -0.10 0.22 0.83 -0.75 4.29 4.48 1ohoA1 GLU 39 HB2 0.07 -0.04 0.29 -0.04 2.09 2.37 1ohoA1 GLU 39 HB3 -0.04 -0.04 0.04 -0.04 1.99 1.91 1ohoA1 GLU 39 HG2 -0.08 0.15 -0.01 -0.04 2.34 2.36 1ohoA1 GLU 39 HG3 -0.02 -0.07 -0.29 -0.04 2.34 1.93 1ohoA1 ASN 40 H -0.16 0.34 -0.10 -0.55 8.53 8.06 1ohoA1 ASN 40 HA 0.02 0.02 0.79 -0.75 4.76 4.84 1ohoA1 ASN 40 HB2 -0.03 -0.07 -0.35 -0.04 2.88 2.39 1ohoA1 ASN 40 HB3 -0.20 0.05 0.01 -0.04 2.79 2.62 1ohoA1 ASN 40 HD21 0.43 0.01 -0.13 -0.04 7.03 7.30 1ohoA1 ASN 40 HD22 0.30 -0.04 -0.16 -0.04 7.74 7.79 1ohoA1 PRO 41 HA -0.23 0.12 0.42 -0.51 4.44 4.24 1ohoA1 PRO 41 HB2 -0.95 0.19 0.14 -0.04 2.28 1.62 1ohoA1 PRO 41 HB3 -2.54 -0.03 0.04 -0.04 2.02 -0.55 1ohoA1 PRO 41 HG2 -0.49 0.00 -0.05 -0.04 2.03 1.45 1ohoA1 PRO 41 HG3 -0.93 -0.02 0.04 -0.04 2.03 1.08 1ohoA1 PRO 41 HD2 -0.23 0.09 0.35 -0.04 3.68 3.85 1ohoA1 PRO 41 HD3 -0.22 0.08 0.10 -0.04 3.65 3.57 1ohoA1 PHE 42 H -0.20 0.73 0.35 -0.55 8.34 8.66 1ohoA1 PHE 42 HA -0.28 -0.02 0.38 -0.75 4.62 3.95 1ohoA1 PHE 42 HB2 -0.79 -0.00 -0.02 -0.04 3.15 2.29 1ohoA1 PHE 42 HB3 -0.60 -0.04 0.12 -0.04 3.06 2.50 1ohoA1 PHE 42 HD2 -0.22 -0.01 -0.04 -0.04 7.28 6.98 1ohoA1 PHE 42 HE2 -0.01 -0.00 -0.04 -0.04 7.38 7.28 1ohoA1 PHE 42 HZ 0.01 -0.01 -0.03 -0.04 7.32 7.24 1ohoA1 GLY 43 H -0.74 0.16 0.15 -0.55 8.43 7.45 1ohoA1 GLY 43 HA2 -0.55 -0.05 0.34 -0.51 4.01 3.23 1ohoA1 GLY 43 HA3 -0.35 0.18 0.86 -0.51 4.01 4.20 1ohoA1 GLN 44 H -0.29 0.49 -0.09 -0.55 8.47 8.04 1ohoA1 GLN 44 HA -0.17 0.13 0.77 -0.75 4.36 4.33 1ohoA1 GLN 44 HB2 -0.20 0.11 -0.07 -0.04 2.15 1.95 1ohoA1 GLN 44 HB3 -0.14 0.05 0.03 -0.04 2.02 1.92 1ohoA1 GLN 44 HG2 -0.15 -0.03 -0.03 -0.04 2.40 2.15 1ohoA1 GLN 44 HG3 -0.23 -0.03 -0.14 -0.04 2.39 1.95 1ohoA1 GLN 44 HE21 -0.07 -0.03 0.02 -0.04 6.97 6.85 1ohoA1 GLN 44 HE22 -0.10 0.03 0.02 -0.04 7.69 7.59 1ohoA1 PRO 45 HA -0.11 0.05 0.44 -0.51 4.44 4.31 1ohoA1 PRO 45 HB2 -0.07 0.09 0.02 -0.04 2.28 2.27 1ohoA1 PRO 45 HB3 -0.08 -0.03 0.13 -0.04 2.02 2.00 1ohoA1 PRO 45 HG2 -0.08 0.04 0.08 -0.04 2.03 2.03 1ohoA1 PRO 45 HG3 -0.07 0.00 0.08 -0.04 2.03 2.01 1ohoA1 PRO 45 HD2 -0.11 0.07 0.21 -0.04 3.68 3.81 1ohoA1 PRO 45 HD3 -0.10 0.11 0.20 -0.04 3.65 3.81 1ohoA1 PRO 46 HA -0.10 0.22 0.73 -0.51 4.44 4.78 1ohoA1 PRO 46 HB2 -0.03 0.02 -0.03 -0.04 2.28 2.20 1ohoA1 PRO 46 HB3 -0.05 -0.04 0.01 -0.04 2.02 1.90 1ohoA1 PRO 46 HG2 -0.04 -0.00 0.04 -0.04 2.03 1.98 1ohoA1 PRO 46 HG3 -0.05 -0.01 0.03 -0.04 2.03 1.97 1ohoA1 PRO 46 HD2 -0.08 0.03 0.22 -0.04 3.68 3.81 1ohoA1 PRO 46 HD3 -0.10 0.14 0.18 -0.04 3.65 3.82 1ohoA1 ILE 47 H -0.11 0.54 0.41 -0.55 8.25 8.54 1ohoA1 ILE 47 HA -0.04 0.14 0.82 -0.75 4.18 4.34 1ohoA1 ILE 47 HB -0.08 -0.05 0.00 -0.04 1.89 1.72 1ohoA1 ILE 47 HG12 -0.22 0.11 0.15 -0.04 1.49 1.50 1ohoA1 ILE 47 HG13 -0.13 -0.06 -0.21 -0.04 1.21 0.76 1ohoA1 ILE 47 HG23 -0.17 0.03 -0.03 -0.04 0.93 0.71 1ohoA1 ILE 47 HD13 -0.28 0.00 -0.19 -0.04 0.88 0.37 1ohoA1 HIS 48 H 0.05 0.18 0.18 -0.55 8.41 8.27 1ohoA1 HIS 48 HA -0.04 0.35 1.09 -0.75 4.63 5.27 1ohoA1 HIS 48 HB2 -0.03 0.02 -0.16 -0.04 3.26 3.06 1ohoA1 HIS 48 HB3 -0.03 -0.05 0.08 -0.04 3.20 3.15 1ohoA1 HIS 48 HD2 -0.01 -0.07 -0.15 -0.04 6.97 6.69 1ohoA1 HIS 48 HE1 -0.00 0.03 0.07 -0.04 7.75 7.80 1ohoA1 GLY 49 H -0.52 0.70 0.05 -0.55 8.43 8.12 1ohoA1 GLY 49 HA2 -0.31 0.23 0.54 -0.51 4.01 3.95 1ohoA1 GLY 49 HA3 -0.18 0.04 0.65 -0.51 4.01 4.01 1ohoA1 ARG 50 H -0.08 0.46 0.28 -0.55 8.46 8.57 1ohoA1 ARG 50 HA -0.05 0.09 0.37 -0.75 4.34 4.00 1ohoA1 ARG 50 HB2 -0.01 -0.03 0.18 -0.04 1.90 1.99 1ohoA1 ARG 50 HB3 0.01 -0.01 -0.01 -0.04 1.80 1.76 1ohoA1 ARG 50 HG2 0.04 0.09 -0.02 -0.04 1.67 1.74 1ohoA1 ARG 50 HG3 -0.00 0.04 0.04 -0.04 1.67 1.70 1ohoA1 ARG 50 HD2 0.01 -0.11 0.01 -0.04 3.22 3.09 1ohoA1 ARG 50 HD3 0.03 -0.05 -0.07 -0.04 3.22 3.09 1ohoA1 GLU 51 H -0.02 0.12 -0.13 -0.55 8.60 8.02 1ohoA1 GLU 51 HA 0.01 0.09 0.43 -0.75 4.29 4.06 1ohoA1 GLU 51 HB2 0.01 0.01 0.10 -0.04 2.09 2.16 1ohoA1 GLU 51 HB3 0.00 0.00 0.10 -0.04 1.99 2.06 1ohoA1 GLU 51 HG2 0.01 0.03 -0.30 -0.04 2.34 2.05 1ohoA1 GLU 51 HG3 0.02 -0.00 0.01 -0.04 2.34 2.32 1ohoA1 GLN 52 H -0.01 0.21 -0.16 -0.55 8.47 7.97 1ohoA1 GLN 52 HA 0.02 0.05 0.43 -0.75 4.36 4.10 1ohoA1 GLN 52 HB2 -0.03 0.26 0.00 -0.04 2.15 2.34 1ohoA1 GLN 52 HB3 -0.02 -0.03 -0.03 -0.04 2.02 1.89 1ohoA1 GLN 52 HG2 0.01 -0.01 0.06 -0.04 2.40 2.41 1ohoA1 GLN 52 HG3 0.01 -0.07 0.08 -0.04 2.39 2.37 1ohoA1 GLN 52 HE21 0.05 -0.03 0.09 -0.04 6.97 7.04 1ohoA1 GLN 52 HE22 0.03 -0.05 0.08 -0.04 7.69 7.72 1ohoA1 ILE 53 H -0.03 0.51 -0.27 -0.55 8.25 7.90 1ohoA1 ILE 53 HA 0.03 0.04 0.34 -0.75 4.18 3.84 1ohoA1 ILE 53 HB -0.09 0.03 0.03 -0.04 1.89 1.82 1ohoA1 ILE 53 HG12 -0.23 -0.05 -0.19 -0.04 1.49 0.97 1ohoA1 ILE 53 HG13 -0.15 0.14 -0.23 -0.04 1.21 0.94 1ohoA1 ILE 53 HG23 -0.15 -0.01 -0.21 -0.04 0.93 0.52 1ohoA1 ILE 53 HD13 -0.45 -0.01 -0.35 -0.04 0.88 0.03 1ohoA1 ALA 54 H 0.05 0.66 -0.15 -0.55 8.40 8.41 1ohoA1 ALA 54 HA 0.15 0.00 0.39 -0.75 4.34 4.13 1ohoA1 ALA 54 HB3 0.05 0.02 0.09 -0.04 1.41 1.53 1ohoA1 ALA 55 H 0.06 0.48 -0.20 -0.55 8.40 8.20 1ohoA1 ALA 55 HA 0.05 0.00 0.38 -0.75 4.34 4.01 1ohoA1 ALA 55 HB3 0.05 0.03 0.09 -0.04 1.41 1.54 1ohoA1 PHE 56 H 0.17 0.46 -0.30 -0.55 8.34 8.11 1ohoA1 PHE 56 HA -0.06 0.02 0.40 -0.75 4.62 4.22 1ohoA1 PHE 56 HB2 -0.10 0.01 0.08 -0.04 3.15 3.10 1ohoA1 PHE 56 HB3 -0.17 0.15 0.17 -0.04 3.06 3.16 1ohoA1 PHE 56 HD2 -0.42 0.00 -0.05 -0.04 7.28 6.78 1ohoA1 PHE 56 HE2 -0.20 -0.01 -0.11 -0.04 7.38 7.02 1ohoA1 PHE 56 HZ -0.02 -0.02 -0.13 -0.04 7.32 7.11 1ohoA1 TYR 57 H 0.10 0.54 -0.09 -0.55 8.29 8.28 1ohoA1 TYR 57 HA -0.40 0.03 0.43 -0.75 4.56 3.86 1ohoA1 TYR 57 HB2 -0.01 0.07 0.11 -0.04 3.06 3.18 1ohoA1 TYR 57 HB3 -0.06 -0.03 -0.05 -0.04 2.98 2.79 1ohoA1 TYR 57 HD2 -0.01 0.09 -0.09 -0.04 7.15 7.10 1ohoA1 TYR 57 HE2 0.14 -0.02 -0.14 -0.04 6.85 6.79 1ohoA1 ARG 58 H 0.05 0.56 -0.16 -0.55 8.46 8.36 1ohoA1 ARG 58 HA 0.01 0.06 0.44 -0.75 4.34 4.10 1ohoA1 ARG 58 HB2 0.02 0.06 0.13 -0.04 1.90 2.08 1ohoA1 ARG 58 HB3 0.01 -0.03 -0.00 -0.04 1.80 1.74 1ohoA1 ARG 58 HG2 0.02 -0.05 0.03 -0.04 1.67 1.64 1ohoA1 ARG 58 HG3 0.04 0.11 0.01 -0.04 1.67 1.79 1ohoA1 ARG 58 HD2 0.02 -0.04 -0.05 -0.04 3.22 3.12 1ohoA1 ARG 58 HD3 0.01 0.02 -0.00 -0.04 3.22 3.21 1ohoA1 GLN 59 H -0.05 0.39 -0.26 -0.55 8.47 8.00 1ohoA1 GLN 59 HA -0.02 0.01 0.44 -0.75 4.36 4.04 1ohoA1 GLN 59 HB2 0.00 0.00 0.12 -0.04 2.15 2.23 1ohoA1 GLN 59 HB3 -0.05 0.11 0.13 -0.04 2.02 2.17 1ohoA1 GLN 59 HG2 0.03 -0.06 -0.03 -0.04 2.40 2.30 1ohoA1 GLN 59 HG3 -0.00 0.02 -0.10 -0.04 2.39 2.26 1ohoA1 GLN 59 HE21 0.03 -0.05 -0.00 -0.04 6.97 6.90 1ohoA1 GLN 59 HE22 0.04 -0.02 -0.01 -0.04 7.69 7.65 1ohoA1 GLY 60 H -0.26 0.38 -0.15 -0.55 8.43 7.85 1ohoA1 GLY 60 HA2 -0.14 0.00 0.43 -0.51 4.01 3.79 1ohoA1 GLY 60 HA3 -0.35 -0.05 0.25 -0.51 4.01 3.36 1ohoA1 LEU 61 H -0.07 0.70 -0.08 -0.55 8.37 8.37 1ohoA1 LEU 61 HA -0.03 0.17 0.66 -0.75 4.35 4.39 1ohoA1 LEU 61 HB2 -0.00 0.03 0.10 -0.04 1.64 1.72 1ohoA1 LEU 61 HB3 -0.02 0.02 0.06 -0.04 1.64 1.66 1ohoA1 LEU 61 HG 0.08 -0.02 -0.01 -0.04 1.64 1.65 1ohoA1 LEU 61 HD13 -0.02 -0.02 -0.06 -0.04 0.93 0.80 1ohoA1 LEU 61 HD23 -0.00 0.02 -0.18 -0.04 0.89 0.69 1ohoA1 LYS 65 HA -0.01 -0.01 0.25 -0.75 4.32 3.80 1ohoA1 LYS 65 HB2 0.01 -0.06 0.18 -0.04 1.87 1.96 1ohoA1 LYS 65 HB3 0.00 -0.01 0.06 -0.04 1.79 1.80 1ohoA1 LYS 65 HG2 0.00 -0.00 0.10 -0.04 1.46 1.51 1ohoA1 LYS 65 HG3 0.00 -0.04 0.05 -0.04 1.46 1.43 1ohoA1 LYS 65 HD2 -0.00 -0.01 0.03 -0.04 1.69 1.67 1ohoA1 LYS 65 HD3 -0.00 0.06 0.08 -0.04 1.68 1.77 1ohoA1 LYS 65 HE2 -0.00 -0.04 0.03 -0.04 2.99 2.95 1ohoA1 LYS 65 HE3 -0.00 -0.01 0.03 -0.04 2.99 2.97 1ohoA1 VAL 66 H -0.01 0.20 0.17 -0.55 8.24 8.05 1ohoA1 VAL 66 HA -0.01 0.29 1.18 -0.75 4.13 4.84 1ohoA1 VAL 66 HB -0.02 -0.01 0.09 -0.04 2.12 2.14 1ohoA1 VAL 66 HG13 -0.01 -0.02 -0.17 -0.04 0.97 0.72 1ohoA1 VAL 66 HG23 -0.02 0.01 0.00 -0.04 0.95 0.90 1ohoA1 ARG 67 H -0.00 0.61 0.42 -0.55 8.46 8.93 1ohoA1 ARG 67 HA -0.01 0.25 1.02 -0.75 4.34 4.85 1ohoA1 ARG 67 HB2 0.00 -0.04 0.15 -0.04 1.90 1.97 1ohoA1 ARG 67 HB3 0.00 -0.03 0.02 -0.04 1.80 1.75 1ohoA1 ARG 67 HG2 -0.00 0.07 -0.03 -0.04 1.67 1.66 1ohoA1 ARG 67 HG3 -0.00 0.02 -0.26 -0.04 1.67 1.39 1ohoA1 ARG 67 HD2 0.00 -0.02 -0.05 -0.04 3.22 3.11 1ohoA1 ARG 67 HD3 0.00 -0.01 -0.05 -0.04 3.22 3.12 1ohoA1 ALA 68 H -0.01 0.26 0.24 -0.55 8.40 8.34 1ohoA1 ALA 68 HA 0.08 0.37 1.07 -0.75 4.34 5.11 1ohoA1 ALA 68 HB3 -0.00 -0.00 -0.08 -0.04 1.41 1.28 1ohoA1 CYS 69 H 0.14 0.50 0.33 -0.55 8.50 8.91 1ohoA1 CYS 69 HA 0.03 0.09 0.73 -0.75 4.58 4.67 1ohoA1 CYS 69 HB2 0.04 0.06 0.07 -0.04 2.97 3.09 1ohoA1 CYS 69 HB3 0.03 0.06 -0.16 -0.04 2.97 2.86 1ohoA1 LEU 70 H 0.04 0.12 0.19 -0.55 8.37 8.17 1ohoA1 LEU 70 HA 0.16 0.16 0.72 -0.75 4.35 4.64 1ohoA1 LEU 70 HB2 0.04 -0.05 0.20 -0.04 1.64 1.78 1ohoA1 LEU 70 HB3 0.06 0.09 0.11 -0.04 1.64 1.86 1ohoA1 LEU 70 HG 0.03 -0.05 0.07 -0.04 1.64 1.65 1ohoA1 LEU 70 HD13 0.03 -0.01 0.06 -0.04 0.93 0.97 1ohoA1 LEU 70 HD23 0.10 0.05 0.02 -0.04 0.89 1.02 1ohoA1 THR 71 H 0.11 0.55 0.26 -0.55 8.28 8.65 1ohoA1 THR 71 HA 0.04 0.18 0.86 -0.75 4.39 4.73 1ohoA1 THR 71 HB 0.03 -0.02 0.12 -0.04 4.32 4.40 1ohoA1 THR 71 HG23 0.05 0.02 -0.16 -0.04 1.22 1.09 1ohoA1 GLY 72 H 0.06 0.28 0.10 -0.55 8.43 8.32 1ohoA1 GLY 72 HA2 0.03 0.06 0.41 -0.51 4.01 3.99 1ohoA1 GLY 72 HA3 0.03 0.06 0.38 -0.51 4.01 3.98 1ohoA1 PRO 73 HA 0.02 0.05 0.58 -0.51 4.44 4.59 1ohoA1 PRO 73 HB2 0.01 0.11 0.03 -0.04 2.28 2.38 1ohoA1 PRO 73 HB3 0.01 -0.00 0.12 -0.04 2.02 2.10 1ohoA1 PRO 73 HG2 0.01 0.03 0.03 -0.04 2.03 2.06 1ohoA1 PRO 73 HG3 0.01 0.02 0.06 -0.04 2.03 2.09 1ohoA1 PRO 73 HD2 0.02 0.11 0.23 -0.04 3.68 3.99 1ohoA1 PRO 73 HD3 0.01 0.12 0.15 -0.04 3.65 3.89 1ohoA1 VAL 74 H 0.02 0.08 0.22 -0.55 8.24 8.00 1ohoA1 VAL 74 HA 0.04 0.18 0.73 -0.75 4.13 4.32 1ohoA1 VAL 74 HB 0.01 -0.08 0.17 -0.04 2.12 2.17 1ohoA1 VAL 74 HG13 0.02 0.00 -0.26 -0.04 0.97 0.69 1ohoA1 VAL 74 HG23 0.03 0.01 0.04 -0.04 0.95 1.00 1ohoA1 ARG 75 H 0.02 0.73 0.43 -0.55 8.46 9.09 1ohoA1 ARG 75 HA -0.01 0.09 0.81 -0.75 4.34 4.47 1ohoA1 ARG 75 HB2 0.00 0.06 0.24 -0.04 1.90 2.16 1ohoA1 ARG 75 HB3 -0.02 -0.04 0.02 -0.04 1.80 1.72 1ohoA1 ARG 75 HG2 -0.01 -0.03 0.00 -0.04 1.67 1.59 1ohoA1 ARG 75 HG3 -0.01 -0.01 0.01 -0.04 1.67 1.62 1ohoA1 ARG 75 HD2 0.01 0.01 -0.35 -0.04 3.22 2.84 1ohoA1 ARG 75 HD3 0.01 0.08 0.03 -0.04 3.22 3.29 1ohoA1 ALA 76 H -0.05 0.21 0.20 -0.55 8.40 8.22 1ohoA1 ALA 76 HA -0.03 0.21 1.20 -0.75 4.34 4.96 1ohoA1 ALA 76 HB3 -0.07 -0.01 0.04 -0.04 1.41 1.33 1ohoA1 SER 77 H -0.05 0.69 0.34 -0.55 8.46 8.90 1ohoA1 SER 77 HA -0.18 0.20 0.83 -0.75 4.49 4.58 1ohoA1 SER 77 HB2 -0.02 -0.05 0.17 -0.04 3.95 4.00 1ohoA1 SER 77 HB3 -0.03 0.09 -0.00 -0.04 3.93 3.94 1ohoA1 HIS 78 H -0.01 0.19 0.17 -0.55 8.41 8.21 1ohoA1 HIS 78 HA -0.01 0.14 0.82 -0.75 4.63 4.83 1ohoA1 HIS 78 HB2 0.00 0.02 0.12 -0.04 3.26 3.37 1ohoA1 HIS 78 HB3 -0.00 0.05 0.21 -0.04 3.20 3.41 1ohoA1 HIS 78 HD2 -0.00 0.03 0.05 -0.04 6.97 6.99 1ohoA1 HIS 78 HE1 -0.01 -0.02 0.03 -0.04 7.75 7.70 1ohoA1 ASN 79 H 0.04 0.01 -0.22 -0.55 8.53 7.81 1ohoA1 ASN 79 HA 0.05 0.31 0.96 -0.75 4.76 5.33 1ohoA1 ASN 79 HB2 0.04 0.06 0.18 -0.04 2.88 3.12 1ohoA1 ASN 79 HB3 0.05 0.00 -0.03 -0.04 2.79 2.77 1ohoA1 ASN 79 HD21 0.02 0.01 -0.01 -0.04 7.03 7.01 1ohoA1 ASN 79 HD22 0.03 0.04 0.01 -0.04 7.74 7.78 1ohoA1 GLY 80 H 0.03 0.20 -0.28 -0.55 8.43 7.83 1ohoA1 GLY 80 HA2 0.04 0.16 0.24 -0.51 4.01 3.93 1ohoA1 GLY 80 HA3 0.09 0.14 0.43 -0.51 4.01 4.16 1ohoA1 CYS 81 H 0.05 -0.06 -0.16 -0.55 8.50 7.78 1ohoA1 CYS 81 HA 0.16 0.40 1.22 -0.75 4.58 5.60 1ohoA1 CYS 81 HB2 0.03 -0.16 -0.01 -0.04 2.97 2.79 1ohoA1 CYS 81 HB3 0.04 0.08 0.09 -0.04 2.97 3.13 1ohoA1 GLY 82 H 0.09 0.59 0.44 -0.55 8.43 9.01 1ohoA1 GLY 82 HA2 0.02 0.14 0.85 -0.51 4.01 4.51 1ohoA1 GLY 82 HA3 0.07 0.01 0.36 -0.51 4.01 3.94 1ohoA1 ALA 83 H 0.03 0.75 0.46 -0.55 8.40 9.08 1ohoA1 ALA 83 HA 0.06 0.38 1.08 -0.75 4.34 5.11 1ohoA1 ALA 83 HB3 0.00 -0.02 0.04 -0.04 1.41 1.39 1ohoA1 MET 84 H 0.12 0.51 0.37 -0.55 8.47 8.92 1ohoA1 MET 84 HA 0.08 0.22 0.85 -0.75 4.52 4.92 1ohoA1 MET 84 HB2 0.13 0.12 0.02 -0.04 2.15 2.38 1ohoA1 MET 84 HB3 0.09 -0.05 -0.18 -0.04 2.03 1.85 1ohoA1 MET 84 HG2 0.15 -0.02 -0.00 -0.04 2.63 2.72 1ohoA1 MET 84 HG3 0.32 -0.03 -0.18 -0.04 2.56 2.63 1ohoA1 MET 84 HE3 -0.01 -0.00 -0.10 -0.04 2.10 1.95 1ohoA1 PRO 85 HA 0.08 0.29 0.98 -0.51 4.44 5.28 1ohoA1 PRO 85 HB2 0.04 0.05 0.01 -0.04 2.28 2.33 1ohoA1 PRO 85 HB3 0.04 0.00 0.06 -0.04 2.02 2.08 1ohoA1 PRO 85 HG2 0.07 -0.12 0.04 -0.04 2.03 1.98 1ohoA1 PRO 85 HG3 0.04 0.05 -0.01 -0.04 2.03 2.07 1ohoA1 PRO 85 HD2 0.09 0.19 0.12 -0.04 3.68 4.03 1ohoA1 PRO 85 HD3 0.06 0.14 0.12 -0.04 3.65 3.92 1ohoA1 PHE 86 H -0.14 0.71 0.46 -0.55 8.34 8.82 1ohoA1 PHE 86 HA 0.03 0.02 0.71 -0.75 4.62 4.63 1ohoA1 PHE 86 HB2 0.04 0.11 0.01 -0.04 3.15 3.28 1ohoA1 PHE 86 HB3 0.06 0.00 -0.21 -0.04 3.06 2.87 1ohoA1 PHE 86 HD2 0.06 0.05 -0.35 -0.04 7.28 7.00 1ohoA1 PHE 86 HE2 0.10 -0.03 -0.21 -0.04 7.38 7.20 1ohoA1 PHE 86 HZ 0.17 -0.01 -0.19 -0.04 7.32 7.24 1ohoA1 ARG 87 H 0.21 0.55 0.37 -0.55 8.46 9.04 1ohoA1 ARG 87 HA -0.11 0.29 1.17 -0.75 4.34 4.93 1ohoA1 ARG 87 HB2 -0.01 -0.02 -0.03 -0.04 1.90 1.80 1ohoA1 ARG 87 HB3 0.04 -0.01 0.07 -0.04 1.80 1.85 1ohoA1 ARG 87 HG2 0.01 -0.01 -0.39 -0.04 1.67 1.24 1ohoA1 ARG 87 HG3 -0.03 0.01 -0.03 -0.04 1.67 1.57 1ohoA1 ARG 87 HD2 0.01 -0.02 -0.09 -0.04 3.22 3.08 1ohoA1 ARG 87 HD3 -0.00 0.01 -0.10 -0.04 3.22 3.08 1ohoA1 VAL 88 H -0.07 0.59 0.39 -0.55 8.24 8.61 1ohoA1 VAL 88 HA 0.06 0.34 1.14 -0.75 4.13 4.93 1ohoA1 VAL 88 HB -0.10 -0.04 0.13 -0.04 2.12 2.06 1ohoA1 VAL 88 HG13 -0.03 0.01 -0.19 -0.04 0.97 0.72 1ohoA1 VAL 88 HG23 0.22 -0.02 -0.18 -0.04 0.95 0.93 1ohoA1 GLU 89 H 0.01 0.70 0.39 -0.55 8.60 9.15 1ohoA1 GLU 89 HA -0.02 0.30 1.25 -0.75 4.29 5.06 1ohoA1 GLU 89 HB2 0.00 -0.06 0.19 -0.04 2.09 2.17 1ohoA1 GLU 89 HB3 0.00 0.07 0.13 -0.04 1.99 2.14 1ohoA1 GLU 89 HG2 -0.00 0.01 -0.11 -0.04 2.34 2.19 1ohoA1 GLU 89 HG3 0.01 -0.04 -0.21 -0.04 2.34 2.06 1ohoA1 MET 90 H -0.01 0.49 0.33 -0.55 8.47 8.74 1ohoA1 MET 90 HA 0.01 0.33 0.84 -0.75 4.52 4.94 1ohoA1 MET 90 HB2 0.00 0.06 0.18 -0.04 2.15 2.35 1ohoA1 MET 90 HB3 -0.03 -0.01 -0.19 -0.04 2.03 1.76 1ohoA1 MET 90 HG2 0.03 -0.02 -0.41 -0.04 2.63 2.18 1ohoA1 MET 90 HG3 -0.04 0.05 -0.12 -0.04 2.56 2.41 1ohoA1 MET 90 HE3 -0.17 0.00 -0.18 -0.04 2.10 1.71 1ohoA1 VAL 91 H 0.04 0.31 0.18 -0.55 8.24 8.23 1ohoA1 VAL 91 HA 0.09 0.22 0.94 -0.75 4.13 4.62 1ohoA1 VAL 91 HB 0.04 0.03 0.09 -0.04 2.12 2.24 1ohoA1 VAL 91 HG13 0.04 -0.04 -0.41 -0.04 0.97 0.52 1ohoA1 VAL 91 HG23 0.03 0.01 -0.17 -0.04 0.95 0.78 1ohoA1 TRP 92 H 0.23 0.80 0.11 -0.55 7.97 8.55 1ohoA1 TRP 92 HA -0.01 0.17 0.96 -0.75 4.62 4.99 1ohoA1 TRP 92 HB2 -0.01 0.02 -0.10 -0.04 3.23 3.10 1ohoA1 TRP 92 HB3 -0.00 0.04 0.12 -0.04 3.23 3.34 1ohoA1 TRP 92 HD1 0.00 0.03 0.02 -0.04 7.22 7.24 1ohoA1 TRP 92 HE1 0.02 -0.00 -0.04 -0.04 10.20 10.13 1ohoA1 TRP 92 HE3 0.01 0.01 -0.04 -0.04 7.59 7.53 1ohoA1 TRP 92 HZ2 0.02 -0.01 -0.03 -0.04 7.44 7.38 1ohoA1 TRP 92 HZ3 0.02 -0.02 -0.03 -0.04 7.13 7.05 1ohoA1 TRP 92 HH2 0.02 -0.02 -0.02 -0.04 7.19 7.13 1ohoA1 ASN 93 H 0.05 0.25 0.06 -0.55 8.53 8.34 1ohoA1 ASN 93 HA -0.10 0.04 0.31 -0.75 4.76 4.25 1ohoA1 ASN 93 HB2 -0.68 0.18 -0.07 -0.04 2.88 2.28 1ohoA1 ASN 93 HB3 -0.31 -0.02 0.24 -0.04 2.79 2.66 1ohoA1 ASN 93 HD21 -0.26 0.00 -0.02 -0.04 7.03 6.72 1ohoA1 ASN 93 HD22 -0.61 0.00 -0.02 -0.04 7.74 7.07 1ohoA1 GLY 94 H -0.00 0.08 -0.47 -0.55 8.43 7.49 1ohoA1 GLY 94 HA2 -0.01 -0.00 0.27 -0.51 4.01 3.75 1ohoA1 GLY 94 HA3 -0.05 0.20 0.81 -0.51 4.01 4.46 1ohoA1 GLN 95 H -0.04 0.33 -0.32 -0.55 8.47 7.89 1ohoA1 GLN 95 HA 0.01 0.14 0.63 -0.75 4.36 4.39 1ohoA1 GLN 95 HB2 0.03 0.04 0.11 -0.04 2.15 2.29 1ohoA1 GLN 95 HB3 0.05 0.05 0.05 -0.04 2.02 2.13 1ohoA1 GLN 95 HG2 -0.01 0.00 0.02 -0.04 2.40 2.37 1ohoA1 GLN 95 HG3 -0.06 0.01 0.00 -0.04 2.39 2.31 1ohoA1 GLN 95 HE21 -0.03 -0.04 0.02 -0.04 6.97 6.88 1ohoA1 GLN 95 HE22 -0.04 -0.00 0.01 -0.04 7.69 7.62 1ohoA1 PRO 96 HA 0.05 0.19 0.70 -0.51 4.44 4.87 1ohoA1 PRO 96 HB2 0.03 0.05 0.04 -0.04 2.28 2.35 1ohoA1 PRO 96 HB3 0.02 0.02 0.13 -0.04 2.02 2.15 1ohoA1 PRO 96 HG2 0.03 0.01 0.14 -0.04 2.03 2.17 1ohoA1 PRO 96 HG3 0.02 0.01 0.10 -0.04 2.03 2.12 1ohoA1 PRO 96 HD2 0.02 0.01 0.28 -0.04 3.68 3.96 1ohoA1 PRO 96 HD3 0.02 0.20 0.27 -0.04 3.65 4.09 1ohoA1 CYS 97 H 0.04 0.82 0.50 -0.55 8.50 9.32 1ohoA1 CYS 97 HA 0.04 0.32 1.08 -0.75 4.58 5.26 1ohoA1 CYS 97 HB2 0.02 -0.08 -0.08 -0.04 2.97 2.80 1ohoA1 CYS 97 HB3 0.01 -0.00 0.05 -0.04 2.97 2.98 1ohoA1 ALA 98 H -0.01 0.61 0.46 -0.55 8.40 8.91 1ohoA1 ALA 98 HA -0.04 0.30 1.09 -0.75 4.34 4.94 1ohoA1 ALA 98 HB3 -0.01 -0.02 0.03 -0.04 1.41 1.36 1ohoA1 LEU 99 H -0.10 0.57 0.37 -0.55 8.37 8.67 1ohoA1 LEU 99 HA -0.12 0.34 1.03 -0.75 4.35 4.84 1ohoA1 LEU 99 HB2 -0.28 -0.02 -0.14 -0.04 1.64 1.16 1ohoA1 LEU 99 HB3 -0.29 -0.03 0.11 -0.04 1.64 1.40 1ohoA1 LEU 99 HG -0.48 0.03 -0.35 -0.04 1.64 0.81 1ohoA1 LEU 99 HD13 -0.21 0.01 -0.16 -0.04 0.93 0.53 1ohoA1 LEU 99 HD23 -1.30 -0.02 -0.15 -0.04 0.89 -0.62 1ohoA1 ASP 100 H -0.07 0.54 0.31 -0.55 8.40 8.63 1ohoA1 ASP 100 HA -0.15 0.15 0.98 -0.75 4.63 4.85 1ohoA1 ASP 100 HB2 -0.03 -0.03 0.24 -0.04 2.71 2.85 1ohoA1 ASP 100 HB3 -0.05 0.00 0.09 -0.04 2.70 2.69 1ohoA1 VAL 101 H -0.44 0.69 0.46 -0.55 8.24 8.41 1ohoA1 VAL 101 HA -0.04 0.31 1.04 -0.75 4.13 4.69 1ohoA1 VAL 101 HB -1.41 -0.03 -0.08 -0.04 2.12 0.56 1ohoA1 VAL 101 HG13 0.15 -0.00 -0.19 -0.04 0.97 0.88 1ohoA1 VAL 101 HG23 -0.42 0.02 -0.37 -0.04 0.95 0.13 1ohoA1 ILE 102 H 0.12 0.44 0.33 -0.55 8.25 8.60 1ohoA1 ILE 102 HA 0.09 0.37 1.05 -0.75 4.18 4.93 1ohoA1 ILE 102 HB 0.07 -0.04 0.17 -0.04 1.89 2.05 1ohoA1 ILE 102 HG12 0.03 0.03 0.01 -0.04 1.49 1.52 1ohoA1 ILE 102 HG13 -0.00 0.01 -0.21 -0.04 1.21 0.98 1ohoA1 ILE 102 HG23 0.02 -0.02 -0.16 -0.04 0.93 0.73 1ohoA1 ILE 102 HD13 -0.03 -0.01 -0.05 -0.04 0.88 0.74 1ohoA1 ASP 103 H 0.33 0.47 0.30 -0.55 8.40 8.96 1ohoA1 ASP 103 HA 0.27 0.28 1.14 -0.75 4.63 5.57 1ohoA1 ASP 103 HB2 0.31 -0.01 0.08 -0.04 2.71 3.06 1ohoA1 ASP 103 HB3 0.12 0.01 -0.12 -0.04 2.70 2.66 1ohoA1 VAL 104 H 0.15 0.63 0.42 -0.55 8.24 8.89 1ohoA1 VAL 104 HA 0.06 0.28 1.16 -0.75 4.13 4.88 1ohoA1 VAL 104 HB 0.13 -0.05 0.21 -0.04 2.12 2.37 1ohoA1 VAL 104 HG13 0.02 0.00 -0.09 -0.04 0.97 0.86 1ohoA1 VAL 104 HG23 0.01 -0.01 -0.06 -0.04 0.95 0.85 1ohoA1 MET 105 H 0.02 0.62 0.37 -0.55 8.47 8.93 1ohoA1 MET 105 HA -0.11 0.35 1.25 -0.75 4.52 5.26 1ohoA1 MET 105 HB2 -0.10 -0.05 0.00 -0.04 2.15 1.96 1ohoA1 MET 105 HB3 -0.56 0.02 -0.00 -0.04 2.03 1.45 1ohoA1 MET 105 HG2 -0.23 0.03 -0.10 -0.04 2.63 2.28 1ohoA1 MET 105 HG3 -0.10 -0.07 -0.39 -0.04 2.56 1.96 1ohoA1 MET 105 HE3 -1.16 0.00 -0.13 -0.04 2.10 0.78 1ohoA1 ARG 106 H -0.17 0.56 0.41 -0.55 8.46 8.70 1ohoA1 ARG 106 HA 0.05 0.23 1.04 -0.75 4.34 4.91 1ohoA1 ARG 106 HB2 0.00 -0.01 0.01 -0.04 1.90 1.86 1ohoA1 ARG 106 HB3 -0.03 -0.13 0.22 -0.04 1.80 1.83 1ohoA1 ARG 106 HG2 0.03 0.10 -0.15 -0.04 1.67 1.61 1ohoA1 ARG 106 HG3 0.04 0.07 0.03 -0.04 1.67 1.77 1ohoA1 ARG 106 HD2 0.02 -0.02 -0.02 -0.04 3.22 3.16 1ohoA1 ARG 106 HD3 0.02 -0.06 -0.04 -0.04 3.22 3.10 1ohoA1 PHE 107 H 0.28 0.82 0.38 -0.55 8.34 9.27 1ohoA1 PHE 107 HA -0.02 0.14 0.96 -0.75 4.62 4.95 1ohoA1 PHE 107 HB2 -0.01 0.04 0.13 -0.04 3.15 3.27 1ohoA1 PHE 107 HB3 -0.01 -0.01 0.01 -0.04 3.06 3.01 1ohoA1 PHE 107 HD2 -0.04 0.14 -0.35 -0.04 7.28 7.00 1ohoA1 PHE 107 HE2 -0.08 0.03 -0.16 -0.04 7.38 7.13 1ohoA1 PHE 107 HZ -0.12 -0.02 -0.20 -0.04 7.32 6.94 1ohoA1 ASP 108 H 0.15 0.45 0.30 -0.55 8.40 8.76 1ohoA1 ASP 108 HA 0.10 0.25 0.84 -0.75 4.63 5.06 1ohoA1 ASP 108 HB2 0.12 -0.07 0.20 -0.04 2.71 2.91 1ohoA1 ASP 108 HB3 0.07 0.07 0.06 -0.04 2.70 2.86 1ohoA1 GLU 109 H 0.14 0.16 0.14 -0.55 8.60 8.49 1ohoA1 GLU 109 HA 0.04 0.10 0.18 -0.75 4.29 3.86 1ohoA1 GLU 109 HB2 -0.05 0.04 0.10 -0.04 2.09 2.14 1ohoA1 GLU 109 HB3 0.04 0.01 0.11 -0.04 1.99 2.11 1ohoA1 GLU 109 HG2 0.23 0.02 -0.12 -0.04 2.34 2.43 1ohoA1 GLU 109 HG3 0.02 0.04 -0.02 -0.04 2.34 2.34 1ohoA1 HIS 110 H 0.28 -0.10 -0.50 -0.55 8.41 7.55 1ohoA1 HIS 110 HA 0.03 0.30 0.78 -0.75 4.63 4.98 1ohoA1 HIS 110 HB2 0.04 -0.10 -0.03 -0.04 3.26 3.13 1ohoA1 HIS 110 HB3 0.03 0.08 0.09 -0.04 3.20 3.36 1ohoA1 HIS 110 HD2 0.02 0.04 -0.01 -0.04 6.97 6.98 1ohoA1 HIS 110 HE1 0.02 -0.01 -0.04 -0.04 7.75 7.67 1ohoA1 GLY 111 H 0.13 0.42 -0.24 -0.55 8.43 8.19 1ohoA1 GLY 111 HA2 0.09 0.03 0.31 -0.51 4.01 3.92 1ohoA1 GLY 111 HA3 0.06 0.12 0.51 -0.51 4.01 4.19 1ohoA1 ARG 112 H 0.17 -0.15 -0.15 -0.55 8.46 7.78 1ohoA1 ARG 112 HA 0.12 0.41 0.94 -0.75 4.34 5.07 1ohoA1 ARG 112 HB2 0.07 -0.23 -0.11 -0.04 1.90 1.59 1ohoA1 ARG 112 HB3 0.03 0.00 -0.33 -0.04 1.80 1.46 1ohoA1 ARG 112 HG2 0.06 0.20 -0.16 -0.04 1.67 1.72 1ohoA1 ARG 112 HG3 0.09 0.01 -0.32 -0.04 1.67 1.41 1ohoA1 ARG 112 HD2 0.04 0.10 -0.47 -0.04 3.22 2.84 1ohoA1 ARG 112 HD3 0.04 0.18 -0.11 -0.04 3.22 3.29 1ohoA1 ILE 113 H -0.16 0.82 0.34 -0.55 8.25 8.69 1ohoA1 ILE 113 HA -0.66 0.07 0.50 -0.75 4.18 3.33 1ohoA1 ILE 113 HB -0.65 -0.03 0.08 -0.04 1.89 1.24 1ohoA1 ILE 113 HG12 -1.01 -0.04 -0.10 -0.04 1.49 0.30 1ohoA1 ILE 113 HG13 -0.42 0.13 0.02 -0.04 1.21 0.90 1ohoA1 ILE 113 HG23 -0.37 -0.01 -0.27 -0.04 0.93 0.23 1ohoA1 ILE 113 HD13 -0.88 -0.00 -0.14 -0.04 0.88 -0.18 1ohoA1 GLN 114 H -0.19 0.74 0.57 -0.55 8.47 9.04 1ohoA1 GLN 114 HA 0.00 -0.02 0.70 -0.75 4.36 4.29 1ohoA1 GLN 114 HB2 0.01 -0.07 0.00 -0.04 2.15 2.05 1ohoA1 GLN 114 HB3 -0.02 0.11 0.08 -0.04 2.02 2.14 1ohoA1 GLN 114 HG2 0.02 0.02 -0.14 -0.04 2.40 2.26 1ohoA1 GLN 114 HG3 0.02 -0.07 0.02 -0.04 2.39 2.32 1ohoA1 GLN 114 HE21 0.04 -0.00 -0.01 -0.04 6.97 6.96 1ohoA1 GLN 114 HE22 0.04 -0.05 -0.01 -0.04 7.69 7.62 1ohoA1 THR 115 H -0.10 0.35 0.34 -0.55 8.28 8.33 1ohoA1 THR 115 HA 0.03 0.30 1.00 -0.75 4.39 4.97 1ohoA1 THR 115 HB -0.01 -0.08 0.10 -0.04 4.32 4.30 1ohoA1 THR 115 HG23 0.03 0.01 -0.13 -0.04 1.22 1.09 1ohoA1 MET 116 H 0.05 0.57 0.34 -0.55 8.47 8.88 1ohoA1 MET 116 HA -0.02 0.30 1.09 -0.75 4.52 5.14 1ohoA1 MET 116 HB2 0.03 -0.01 -0.11 -0.04 2.15 2.02 1ohoA1 MET 116 HB3 0.16 -0.03 0.09 -0.04 2.03 2.21 1ohoA1 MET 116 HG2 0.11 -0.02 -0.34 -0.04 2.63 2.34 1ohoA1 MET 116 HG3 -0.02 0.02 -0.06 -0.04 2.56 2.45 1ohoA1 MET 116 HE3 0.32 -0.01 -0.20 -0.04 2.10 2.17 1ohoA1 GLN 117 H 0.06 0.64 0.37 -0.55 8.47 8.98 1ohoA1 GLN 117 HA 0.05 0.21 1.05 -0.75 4.36 4.92 1ohoA1 GLN 117 HB2 0.04 -0.03 0.20 -0.04 2.15 2.31 1ohoA1 GLN 117 HB3 -0.18 0.00 0.06 -0.04 2.02 1.86 1ohoA1 GLN 117 HG2 0.16 0.04 -0.03 -0.04 2.40 2.52 1ohoA1 GLN 117 HG3 0.06 -0.07 -0.37 -0.04 2.39 1.97 1ohoA1 GLN 117 HE21 0.02 -0.01 -0.06 -0.04 6.97 6.88 1ohoA1 GLN 117 HE22 0.04 0.02 -0.05 -0.04 7.69 7.65 1ohoA1 ALA 118 H 0.05 0.73 0.34 -0.55 8.40 8.97 1ohoA1 ALA 118 HA 0.25 0.22 1.07 -0.75 4.34 5.13 1ohoA1 ALA 118 HB3 0.37 -0.01 0.05 -0.04 1.41 1.78 1ohoA1 TYR 119 H 0.37 0.85 0.42 -0.55 8.29 9.37 1ohoA1 TYR 119 HA 0.06 0.07 0.97 -0.75 4.56 4.90 1ohoA1 TYR 119 HB2 0.03 0.03 0.29 -0.04 3.06 3.37 1ohoA1 TYR 119 HB3 0.02 -0.00 0.05 -0.04 2.98 3.01 1ohoA1 TYR 119 HD2 -0.04 0.10 -0.00 -0.04 7.15 7.17 1ohoA1 TYR 119 HE2 -0.35 -0.00 -0.04 -0.04 6.85 6.42 1ohoA1 TRP 120 H -0.10 0.36 0.32 -0.55 7.97 8.00 1ohoA1 TRP 120 HA 0.03 0.06 0.41 -0.75 4.62 4.37 1ohoA1 TRP 120 HB2 -0.02 0.04 0.15 -0.04 3.23 3.35 1ohoA1 TRP 120 HB3 -0.02 0.20 0.14 -0.04 3.23 3.50 1ohoA1 TRP 120 HD1 0.03 -0.09 -0.47 -0.04 7.22 6.65 1ohoA1 TRP 120 HE1 0.05 -0.03 -0.15 -0.04 10.20 10.03 1ohoA1 TRP 120 HE3 -0.03 0.06 -0.27 -0.04 7.59 7.30 1ohoA1 TRP 120 HZ2 0.02 0.05 -0.19 -0.04 7.44 7.28 1ohoA1 TRP 120 HZ3 -0.07 -0.04 -0.20 -0.04 7.13 6.77 1ohoA1 TRP 120 HH2 -0.06 0.02 -0.11 -0.04 7.19 7.00 1ohoA1 SER 121 H 0.34 0.30 0.24 -0.55 8.46 8.80 1ohoA1 SER 121 HA -0.20 0.20 0.50 -0.75 4.49 4.24 1ohoA1 SER 121 HB2 -0.06 -0.02 0.21 -0.04 3.95 4.04 1ohoA1 SER 121 HB3 -0.08 0.17 -0.09 -0.04 3.93 3.89 1ohoA1 GLU 122 H 0.05 0.21 0.16 -0.55 8.60 8.47 1ohoA1 GLU 122 HA 0.14 0.12 0.40 -0.75 4.29 4.19 1ohoA1 GLU 122 HB2 0.04 -0.00 0.09 -0.04 2.09 2.18 1ohoA1 GLU 122 HB3 0.05 0.06 0.10 -0.04 1.99 2.16 1ohoA1 GLU 122 HG2 0.03 0.05 0.05 -0.04 2.34 2.42 1ohoA1 GLU 122 HG3 0.07 0.04 0.05 -0.04 2.34 2.46 1ohoA1 VAL 123 H 0.07 0.02 -0.29 -0.55 8.24 7.49 1ohoA1 VAL 123 HA 0.04 0.13 0.45 -0.75 4.13 4.00 1ohoA1 VAL 123 HB 0.04 0.05 0.10 -0.04 2.12 2.26 1ohoA1 VAL 123 HG13 0.03 -0.01 0.03 -0.04 0.97 0.98 1ohoA1 VAL 123 HG23 0.06 -0.01 -0.13 -0.04 0.95 0.83 1ohoA1 ASN 124 H 0.12 0.39 -0.32 -0.55 8.53 8.18 1ohoA1 ASN 124 HA 0.04 0.17 0.82 -0.75 4.76 5.04 1ohoA1 ASN 124 HB2 0.17 0.02 0.21 -0.04 2.88 3.24 1ohoA1 ASN 124 HB3 0.05 0.02 0.36 -0.04 2.79 3.18 1ohoA1 ASN 124 HD21 0.05 -0.04 -0.06 -0.04 7.03 6.94 1ohoA1 ASN 124 HD22 0.04 0.04 0.03 -0.04 7.74 7.81 1ohoA1 LEU 125 H 0.05 0.37 -0.23 -0.55 8.37 8.01 1ohoA1 LEU 125 HA -0.04 0.27 1.02 -0.75 4.35 4.84 1ohoA1 LEU 125 HB2 0.00 -0.07 0.04 -0.04 1.64 1.57 1ohoA1 LEU 125 HB3 0.03 0.12 0.19 -0.04 1.64 1.94 1ohoA1 LEU 125 HG -0.01 -0.05 -0.28 -0.04 1.64 1.27 1ohoA1 LEU 125 HD13 -0.11 0.04 -0.01 -0.04 0.93 0.81 1ohoA1 LEU 125 HD23 -0.12 -0.02 -0.05 -0.04 0.89 0.65 1ohoA1 SER 126 H -0.02 0.63 0.38 -0.55 8.46 8.91 1ohoA1 SER 126 HA 0.03 0.10 0.89 -0.75 4.49 4.75 1ohoA1 SER 126 HB2 0.00 -0.04 0.15 -0.04 3.95 4.02 1ohoA1 SER 126 HB3 0.02 0.04 0.01 -0.04 3.93 3.96 1ohoA1 VAL 127 H 0.05 0.10 0.06 -0.55 8.24 7.90 1ohoA1 VAL 127 HA 0.08 0.38 0.93 -0.75 4.13 4.77 1ohoA1 VAL 127 HB 0.17 -0.00 -0.08 -0.04 2.12 2.16 1ohoA1 VAL 127 HG13 0.10 -0.01 0.05 -0.04 0.97 1.07 1ohoA1 VAL 127 HG23 0.15 0.03 0.01 -0.04 0.95 1.09