============================================================================= 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. TRP 25 1.040 1.864 12.976 1.357 -99.200 -91.000 TRP6 25 1.020 3.514 14.419 2.231 -99.200 -91.000 HIS 50 0.900 -9.180 -10.376 7.073 -99.200 -91.000 TYR 56 0.840 -9.971 -11.063 -5.566 -99.200 -91.000 PHE 68 1.000 -5.804 -9.347 -2.908 -99.200 -91.000 PHE 70 1.000 5.016 -9.193 -9.718 -99.200 -91.000 HIS 105 0.900 -2.594 5.818 9.099 -99.200 -91.000 TRP 106 1.040 -4.550 7.451 4.035 -99.200 -91.000 TRP6 106 1.020 -4.525 9.797 4.280 -99.200 -91.000 HIS 108 0.900 5.938 3.969 7.218 -99.200 -91.000 HIS 112 0.900 2.665 -1.359 8.083 -99.200 -91.000 HIS 116 0.900 6.033 -6.793 8.731 -99.200 -91.000 TYR 120 0.840 7.003 -3.382 -2.257 -99.200 -91.000 HIS 122 0.900 9.860 -9.101 -6.237 -99.200 -91.000 PHE 144 1.000 5.821 9.073 5.169 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xaxA5 SER 3 H -0.01 -0.07 -0.34 -0.55 8.46 7.50 1xaxA5 SER 3 HA -0.01 0.01 0.15 -0.75 4.49 3.89 1xaxA5 SER 3 HB2 -0.00 0.03 0.03 -0.04 3.95 3.96 1xaxA5 SER 3 HB3 -0.00 -0.12 0.16 -0.04 3.93 3.92 1xaxA5 VAL 4 H -0.01 0.30 0.06 -0.55 8.24 8.04 1xaxA5 VAL 4 HA -0.01 -0.06 0.57 -0.75 4.13 3.87 1xaxA5 VAL 4 HB -0.01 0.08 0.02 -0.04 2.12 2.17 1xaxA5 VAL 4 HG13 -0.01 0.10 0.10 -0.04 0.97 1.12 1xaxA5 VAL 4 HG23 -0.01 -0.04 -0.25 -0.04 0.95 0.60 1xaxA5 LEU 5 H -0.01 0.86 0.30 -0.55 8.37 8.97 1xaxA5 LEU 5 HA -0.01 0.10 0.62 -0.75 4.35 4.31 1xaxA5 LEU 5 HB2 -0.01 0.23 0.32 -0.04 1.64 2.14 1xaxA5 LEU 5 HB3 -0.01 -0.13 0.35 -0.04 1.64 1.81 1xaxA5 LEU 5 HG -0.01 0.00 -0.02 -0.04 1.64 1.58 1xaxA5 LEU 5 HD13 -0.00 -0.01 0.02 -0.04 0.93 0.90 1xaxA5 LEU 5 HD23 -0.01 0.00 -0.04 -0.04 0.89 0.80 1xaxA5 VAL 6 H -0.01 0.41 0.07 -0.55 8.24 8.17 1xaxA5 VAL 6 HA -0.01 0.22 0.89 -0.75 4.13 4.47 1xaxA5 VAL 6 HB -0.00 -0.01 -0.15 -0.04 2.12 1.91 1xaxA5 VAL 6 HG13 0.00 0.04 -0.08 -0.04 0.97 0.88 1xaxA5 VAL 6 HG23 0.01 -0.04 -0.28 -0.04 0.95 0.60 1xaxA5 ASP 7 H -0.01 0.31 0.02 -0.55 8.40 8.18 1xaxA5 ASP 7 HA -0.01 0.12 0.89 -0.75 4.63 4.87 1xaxA5 ASP 7 HB2 -0.01 0.10 -0.12 -0.04 2.71 2.64 1xaxA5 ASP 7 HB3 -0.01 -0.02 0.20 -0.04 2.70 2.83 1xaxA5 LEU 8 H -0.03 0.18 0.08 -0.55 8.37 8.05 1xaxA5 LEU 8 HA -0.02 0.14 0.90 -0.75 4.35 4.62 1xaxA5 LEU 8 HB2 -0.08 -0.09 0.15 -0.04 1.64 1.58 1xaxA5 LEU 8 HB3 -0.11 0.06 0.01 -0.04 1.64 1.56 1xaxA5 LEU 8 HG -0.02 0.05 -0.11 -0.04 1.64 1.52 1xaxA5 LEU 8 HD13 -0.01 -0.02 -0.21 -0.04 0.93 0.65 1xaxA5 LEU 8 HD23 -0.23 -0.00 -0.13 -0.04 0.89 0.50 1xaxA5 GLN 9 H -0.01 0.62 0.25 -0.55 8.47 8.78 1xaxA5 GLN 9 HA -0.02 0.06 0.70 -0.75 4.36 4.34 1xaxA5 GLN 9 HB2 -0.01 -0.05 0.10 -0.04 2.15 2.15 1xaxA5 GLN 9 HB3 0.00 0.13 0.34 -0.04 2.02 2.45 1xaxA5 GLN 9 HG2 -0.01 -0.04 -0.22 -0.04 2.40 2.09 1xaxA5 GLN 9 HG3 -0.02 0.02 0.04 -0.04 2.39 2.39 1xaxA5 GLN 9 HE21 -0.03 0.01 -0.04 -0.04 6.97 6.87 1xaxA5 GLN 9 HE22 -0.02 -0.04 -0.02 -0.04 7.69 7.57 1xaxA5 ILE 10 H -0.03 0.21 0.24 -0.55 8.25 8.12 1xaxA5 ILE 10 HA -0.01 0.09 0.96 -0.75 4.18 4.47 1xaxA5 ILE 10 HB -0.04 0.00 -0.03 -0.04 1.89 1.78 1xaxA5 ILE 10 HG12 -0.01 0.06 -0.09 -0.04 1.49 1.40 1xaxA5 ILE 10 HG13 -0.01 -0.13 -0.00 -0.04 1.21 1.03 1xaxA5 ILE 10 HG23 -0.03 0.04 -0.02 -0.04 0.93 0.88 1xaxA5 ILE 10 HD13 0.02 0.02 0.10 -0.04 0.88 0.98 1xaxA5 ALA 11 H 0.00 0.28 0.26 -0.55 8.40 8.39 1xaxA5 ALA 11 HA -0.01 0.18 0.68 -0.75 4.34 4.43 1xaxA5 ALA 11 HB3 -0.01 0.05 0.12 -0.04 1.41 1.53 1xaxA5 THR 12 H 0.00 -0.02 0.07 -0.55 8.28 7.78 1xaxA5 THR 12 HA -0.00 0.20 0.72 -0.75 4.39 4.55 1xaxA5 THR 12 HB 0.00 -0.05 0.06 -0.04 4.32 4.29 1xaxA5 THR 12 HG23 0.01 -0.00 -0.02 -0.04 1.22 1.17 1xaxA5 GLU 13 H -0.00 0.07 0.12 -0.55 8.60 8.24 1xaxA5 GLU 13 HA -0.01 0.22 0.74 -0.75 4.29 4.48 1xaxA5 GLU 13 HB2 -0.01 0.03 0.06 -0.04 2.09 2.13 1xaxA5 GLU 13 HB3 -0.00 -0.04 0.12 -0.04 1.99 2.02 1xaxA5 GLU 13 HG2 -0.01 -0.01 -0.07 -0.04 2.34 2.22 1xaxA5 GLU 13 HG3 -0.01 0.02 0.06 -0.04 2.34 2.37 1xaxA5 ASN 14 H -0.00 0.03 0.11 -0.55 8.53 8.12 1xaxA5 ASN 14 HA -0.00 0.23 0.95 -0.75 4.76 5.19 1xaxA5 ASN 14 HB2 0.00 0.07 0.02 -0.04 2.88 2.92 1xaxA5 ASN 14 HB3 -0.00 0.03 -0.00 -0.04 2.79 2.77 1xaxA5 ASN 14 HD21 0.00 0.03 0.08 -0.04 7.03 7.10 1xaxA5 ASN 14 HD22 -0.00 -0.03 0.07 -0.04 7.74 7.74 1xaxA5 ILE 15 H 0.01 0.32 0.12 -0.55 8.25 8.15 1xaxA5 ILE 15 HA 0.03 0.17 0.88 -0.75 4.18 4.51 1xaxA5 ILE 15 HB 0.07 -0.13 -0.08 -0.04 1.89 1.71 1xaxA5 ILE 15 HG12 0.01 0.26 -0.01 -0.04 1.49 1.70 1xaxA5 ILE 15 HG13 0.02 -0.03 -0.14 -0.04 1.21 1.03 1xaxA5 ILE 15 HG23 0.04 -0.01 -0.07 -0.04 0.93 0.84 1xaxA5 ILE 15 HD13 0.00 -0.09 -0.65 -0.04 0.88 0.11 1xaxA5 GLU 16 H 0.05 0.06 0.15 -0.55 8.60 8.32 1xaxA5 GLU 16 HA 0.05 0.25 0.85 -0.75 4.29 4.68 1xaxA5 GLU 16 HB2 0.03 -0.04 0.12 -0.04 2.09 2.16 1xaxA5 GLU 16 HB3 0.04 0.06 -0.04 -0.04 1.99 2.01 1xaxA5 GLU 16 HG2 0.02 0.04 0.05 -0.04 2.34 2.42 1xaxA5 GLU 16 HG3 0.02 -0.01 -0.07 -0.04 2.34 2.25 1xaxA5 GLY 17 H 0.10 -0.01 0.06 -0.55 8.43 8.04 1xaxA5 GLY 17 HA2 0.21 0.25 0.78 -0.51 4.01 4.75 1xaxA5 GLY 17 HA3 0.16 0.01 0.37 -0.51 4.01 4.04 1xaxA5 LEU 18 H 0.19 0.24 -0.74 -0.55 8.37 7.52 1xaxA5 LEU 18 HA 0.16 0.12 0.46 -0.75 4.35 4.34 1xaxA5 LEU 18 HB2 0.20 -0.00 -0.38 -0.04 1.64 1.41 1xaxA5 LEU 18 HB3 0.05 -0.06 -0.06 -0.04 1.64 1.53 1xaxA5 LEU 18 HG 0.02 -0.09 -0.06 -0.04 1.64 1.47 1xaxA5 LEU 18 HD13 -0.13 0.07 -0.24 -0.04 0.93 0.58 1xaxA5 LEU 18 HD23 -0.23 0.01 0.00 -0.04 0.89 0.63 1xaxA5 PRO 19 HA -0.11 0.21 0.64 -0.51 4.44 4.67 1xaxA5 PRO 19 HB2 -0.21 -0.11 0.17 -0.04 2.28 2.09 1xaxA5 PRO 19 HB3 -0.11 0.09 0.01 -0.04 2.02 1.97 1xaxA5 PRO 19 HG2 -0.82 0.01 -0.08 -0.04 2.03 1.10 1xaxA5 PRO 19 HG3 -0.74 0.05 -0.06 -0.04 2.03 1.24 1xaxA5 PRO 19 HD2 -1.18 0.09 -0.02 -0.04 3.68 2.53 1xaxA5 PRO 19 HD3 -1.09 0.14 -0.00 -0.04 3.65 2.65 1xaxA5 THR 20 H -0.14 0.11 0.15 -0.55 8.28 7.85 1xaxA5 THR 20 HA -0.12 0.20 0.60 -0.75 4.39 4.32 1xaxA5 THR 20 HB -0.06 -0.06 0.10 -0.04 4.32 4.25 1xaxA5 THR 20 HG23 -0.05 0.05 0.06 -0.04 1.22 1.23 1xaxA5 GLU 21 H -0.09 0.25 0.20 -0.55 8.60 8.41 1xaxA5 GLU 21 HA -0.13 0.04 0.36 -0.75 4.29 3.82 1xaxA5 GLU 21 HB2 -0.04 0.06 0.01 -0.04 2.09 2.08 1xaxA5 GLU 21 HB3 -0.07 0.07 0.20 -0.04 1.99 2.15 1xaxA5 GLU 21 HG2 -0.05 -0.25 0.20 -0.04 2.34 2.20 1xaxA5 GLU 21 HG3 -0.03 0.10 0.05 -0.04 2.34 2.42 1xaxA5 GLU 22 H -0.05 0.10 -0.16 -0.55 8.60 7.95 1xaxA5 GLU 22 HA -0.00 0.10 0.30 -0.75 4.29 3.93 1xaxA5 GLU 22 HB2 -0.02 -0.08 0.06 -0.04 2.09 2.01 1xaxA5 GLU 22 HB3 -0.00 0.09 -0.08 -0.04 1.99 1.96 1xaxA5 GLU 22 HG2 -0.01 0.03 0.04 -0.04 2.34 2.36 1xaxA5 GLU 22 HG3 -0.01 0.00 0.04 -0.04 2.34 2.32 1xaxA5 GLN 23 H -0.04 0.07 -0.34 -0.55 8.47 7.60 1xaxA5 GLN 23 HA 0.05 0.09 0.36 -0.75 4.36 4.10 1xaxA5 GLN 23 HB2 -0.06 -0.06 0.12 -0.04 2.15 2.11 1xaxA5 GLN 23 HB3 -0.10 -0.03 0.10 -0.04 2.02 1.94 1xaxA5 GLN 23 HG2 -0.00 0.03 0.02 -0.04 2.40 2.41 1xaxA5 GLN 23 HG3 -0.04 -0.01 0.01 -0.04 2.39 2.31 1xaxA5 GLN 23 HE21 0.03 0.02 -0.02 -0.04 6.97 6.96 1xaxA5 GLN 23 HE22 0.04 0.02 0.00 -0.04 7.69 7.72 1xaxA5 ILE 24 H -0.12 0.32 -0.05 -0.55 8.25 7.85 1xaxA5 ILE 24 HA 0.30 0.03 0.34 -0.75 4.18 4.10 1xaxA5 ILE 24 HB -0.11 -0.05 0.05 -0.04 1.89 1.74 1xaxA5 ILE 24 HG12 -1.45 -0.00 -0.05 -0.04 1.49 -0.05 1xaxA5 ILE 24 HG13 -0.52 -0.07 0.01 -0.04 1.21 0.59 1xaxA5 ILE 24 HG23 0.28 0.01 -0.10 -0.04 0.93 1.07 1xaxA5 ILE 24 HD13 -0.56 0.05 -0.37 -0.04 0.88 -0.04 1xaxA5 VAL 25 H 0.00 0.48 -0.02 -0.55 8.24 8.15 1xaxA5 VAL 25 HA 0.05 -0.11 0.26 -0.75 4.13 3.58 1xaxA5 VAL 25 HB 0.01 0.07 -0.07 -0.04 2.12 2.09 1xaxA5 VAL 25 HG13 0.01 0.01 -0.22 -0.04 0.97 0.73 1xaxA5 VAL 25 HG23 -0.01 -0.04 -0.07 -0.04 0.95 0.79 1xaxA5 GLN 26 H 0.06 0.52 -0.17 -0.55 8.47 8.33 1xaxA5 GLN 26 HA 0.04 -0.01 0.33 -0.75 4.36 3.97 1xaxA5 GLN 26 HB2 0.05 -0.01 0.17 -0.04 2.15 2.33 1xaxA5 GLN 26 HB3 0.11 0.00 0.19 -0.04 2.02 2.28 1xaxA5 GLN 26 HG2 0.07 0.02 -0.15 -0.04 2.40 2.30 1xaxA5 GLN 26 HG3 0.04 -0.03 0.00 -0.04 2.39 2.36 1xaxA5 GLN 26 HE21 0.07 -0.04 -0.05 -0.04 6.97 6.91 1xaxA5 GLN 26 HE22 0.10 0.04 -0.12 -0.04 7.69 7.67 1xaxA5 TRP 27 H 0.28 0.68 0.01 -0.55 7.97 8.39 1xaxA5 TRP 27 HA 0.05 0.00 0.35 -0.75 4.62 4.27 1xaxA5 TRP 27 HB2 0.07 -0.08 0.08 -0.04 3.23 3.26 1xaxA5 TRP 27 HB3 0.07 0.21 0.19 -0.04 3.23 3.66 1xaxA5 TRP 27 HD1 0.18 -0.03 0.04 -0.04 7.22 7.37 1xaxA5 TRP 27 HE1 0.10 -0.00 -0.60 -0.04 10.20 9.66 1xaxA5 TRP 27 HE3 0.07 0.00 0.00 -0.04 7.59 7.63 1xaxA5 TRP 27 HZ2 0.25 -0.01 -0.14 -0.04 7.44 7.49 1xaxA5 TRP 27 HZ3 0.08 0.03 -0.01 -0.04 7.13 7.18 1xaxA5 TRP 27 HH2 0.14 0.10 -0.03 -0.04 7.19 7.37 1xaxA5 ALA 28 H 0.13 0.65 -0.01 -0.55 8.40 8.63 1xaxA5 ALA 28 HA -0.67 0.17 0.58 -0.75 4.34 3.66 1xaxA5 ALA 28 HB3 0.06 0.00 0.06 -0.04 1.41 1.49 1xaxA5 THR 29 H 0.02 0.09 0.10 -0.55 8.28 7.93 1xaxA5 THR 29 HA -0.02 -0.01 0.31 -0.75 4.39 3.91 1xaxA5 THR 29 HB 0.00 0.06 -0.09 -0.04 4.32 4.25 1xaxA5 THR 29 HG23 0.01 -0.03 -0.06 -0.04 1.22 1.09 1xaxA5 GLY 30 H -0.02 0.39 -0.57 -0.55 8.43 7.68 1xaxA5 GLY 30 HA2 -0.01 -0.02 0.51 -0.51 4.01 3.98 1xaxA5 GLY 30 HA3 -0.00 0.12 0.38 -0.51 4.01 4.00 1xaxA5 ALA 31 H -0.13 0.41 -0.20 -0.55 8.40 7.93 1xaxA5 ALA 31 HA -0.07 -0.01 0.46 -0.75 4.34 3.97 1xaxA5 ALA 31 HB3 -0.23 0.02 0.16 -0.04 1.41 1.32 1xaxA5 VAL 32 H -0.09 0.16 -0.70 -0.55 8.24 7.07 1xaxA5 VAL 32 HA -0.08 0.13 0.68 -0.75 4.13 4.10 1xaxA5 VAL 32 HB -0.09 -0.01 -0.14 -0.04 2.12 1.84 1xaxA5 VAL 32 HG13 -0.04 -0.01 -0.03 -0.04 0.97 0.85 1xaxA5 VAL 32 HG23 -0.04 -0.03 -0.04 -0.04 0.95 0.79 1xaxA5 GLN 33 H -0.04 0.29 -0.20 -0.55 8.47 7.98 1xaxA5 GLN 33 HA -0.03 0.11 0.85 -0.75 4.36 4.54 1xaxA5 GLN 33 HB2 -0.02 -0.03 -0.02 -0.04 2.15 2.04 1xaxA5 GLN 33 HB3 -0.02 -0.06 0.20 -0.04 2.02 2.11 1xaxA5 GLN 33 HG2 -0.01 -0.11 -0.07 -0.04 2.40 2.17 1xaxA5 GLN 33 HG3 -0.01 -0.02 -0.10 -0.04 2.39 2.21 1xaxA5 GLN 33 HE21 -0.01 -0.09 -0.12 -0.04 6.97 6.70 1xaxA5 GLN 33 HE22 -0.01 -0.15 -0.08 -0.04 7.69 7.41 1xaxA5 PRO 34 HA -0.01 0.09 0.48 -0.51 4.44 4.50 1xaxA5 PRO 34 HB2 -0.01 -0.02 -0.02 -0.04 2.28 2.18 1xaxA5 PRO 34 HB3 -0.02 0.10 0.09 -0.04 2.02 2.14 1xaxA5 PRO 34 HG2 -0.03 -0.15 0.02 -0.04 2.03 1.83 1xaxA5 PRO 34 HG3 -0.04 0.16 -0.02 -0.04 2.03 2.09 1xaxA5 PRO 34 HD2 -0.04 0.22 -0.62 -0.04 3.68 3.20 1xaxA5 PRO 34 HD3 -0.05 0.09 -0.79 -0.04 3.65 2.85 1xaxA5 GLU 35 H -0.02 0.17 -0.07 -0.55 8.60 8.13 1xaxA5 GLU 35 HA -0.01 0.24 0.85 -0.75 4.29 4.62 1xaxA5 GLU 35 HB2 -0.01 -0.03 0.02 -0.04 2.09 2.03 1xaxA5 GLU 35 HB3 -0.01 -0.02 0.13 -0.04 1.99 2.05 1xaxA5 GLU 35 HG2 -0.01 -0.02 0.07 -0.04 2.34 2.35 1xaxA5 GLU 35 HG3 -0.01 0.07 -0.04 -0.04 2.34 2.32 1xaxA5 GLY 36 H -0.02 0.07 -0.50 -0.55 8.43 7.44 1xaxA5 GLY 36 HA2 -0.01 0.14 0.72 -0.51 4.01 4.35 1xaxA5 GLY 36 HA3 -0.02 0.03 0.29 -0.51 4.01 3.81 1xaxA5 ASN 37 H -0.01 0.04 0.08 -0.55 8.53 8.09 1xaxA5 ASN 37 HA -0.01 0.12 0.45 -0.75 4.76 4.57 1xaxA5 ASN 37 HB2 -0.01 -0.02 0.08 -0.04 2.88 2.88 1xaxA5 ASN 37 HB3 -0.01 0.01 0.15 -0.04 2.79 2.90 1xaxA5 ASN 37 HD21 -0.00 0.01 0.02 -0.04 7.03 7.01 1xaxA5 ASN 37 HD22 -0.00 -0.04 0.08 -0.04 7.74 7.74 1xaxA5 GLU 38 H -0.01 0.08 0.13 -0.55 8.60 8.26 1xaxA5 GLU 38 HA -0.01 0.15 0.45 -0.75 4.29 4.12 1xaxA5 GLU 38 HB2 -0.01 0.20 0.18 -0.04 2.09 2.42 1xaxA5 GLU 38 HB3 -0.00 -0.08 0.10 -0.04 1.99 1.96 1xaxA5 GLU 38 HG2 -0.00 -0.02 -0.05 -0.04 2.34 2.22 1xaxA5 GLU 38 HG3 -0.00 0.02 -0.01 -0.04 2.34 2.31 1xaxA5 VAL 39 H -0.01 0.73 0.30 -0.55 8.24 8.71 1xaxA5 VAL 39 HA -0.02 0.16 0.35 -0.75 4.13 3.87 1xaxA5 VAL 39 HB -0.03 -0.13 -0.08 -0.04 2.12 1.83 1xaxA5 VAL 39 HG13 -0.02 0.02 -0.29 -0.04 0.97 0.65 1xaxA5 VAL 39 HG23 -0.01 0.00 -0.32 -0.04 0.95 0.58 1xaxA5 GLU 40 H -0.05 0.10 0.08 -0.55 8.60 8.19 1xaxA5 GLU 40 HA -0.02 0.37 0.98 -0.75 4.29 4.86 1xaxA5 GLU 40 HB2 -0.03 0.07 0.06 -0.04 2.09 2.15 1xaxA5 GLU 40 HB3 -0.02 0.08 -0.02 -0.04 1.99 1.99 1xaxA5 GLU 40 HG2 -0.05 0.13 0.10 -0.04 2.34 2.47 1xaxA5 GLU 40 HG3 -0.09 -0.36 0.31 -0.04 2.34 2.16 1xaxA5 MET 41 H -0.02 0.92 0.26 -0.55 8.47 9.08 1xaxA5 MET 41 HA -0.06 0.26 0.95 -0.75 4.52 4.92 1xaxA5 MET 41 HB2 -0.03 -0.03 -0.30 -0.04 2.15 1.74 1xaxA5 MET 41 HB3 -0.02 -0.12 -0.08 -0.04 2.03 1.78 1xaxA5 MET 41 HG2 -0.05 -0.01 0.05 -0.04 2.63 2.58 1xaxA5 MET 41 HG3 -0.10 0.02 -0.03 -0.04 2.56 2.41 1xaxA5 MET 41 HE3 0.01 0.01 -0.13 -0.04 2.10 1.95 1xaxA5 THR 42 H -0.03 0.46 0.35 -0.55 8.28 8.51 1xaxA5 THR 42 HA 0.00 0.14 0.86 -0.75 4.39 4.64 1xaxA5 THR 42 HB 0.03 -0.13 0.08 -0.04 4.32 4.26 1xaxA5 THR 42 HG23 0.01 0.00 0.10 -0.04 1.22 1.29 1xaxA5 VAL 43 H 0.02 0.59 0.49 -0.55 8.24 8.79 1xaxA5 VAL 43 HA 0.05 0.10 0.95 -0.75 4.13 4.47 1xaxA5 VAL 43 HB 0.05 0.05 -0.15 -0.04 2.12 2.02 1xaxA5 VAL 43 HG13 0.03 0.03 -0.04 -0.04 0.97 0.95 1xaxA5 VAL 43 HG23 0.07 -0.00 -0.11 -0.04 0.95 0.86 1xaxA5 ARG 44 H 0.05 0.01 -0.04 -0.55 8.46 7.93 1xaxA5 ARG 44 HA 0.02 0.39 1.01 -0.75 4.34 5.00 1xaxA5 ARG 44 HB2 0.08 0.23 0.12 -0.04 1.90 2.29 1xaxA5 ARG 44 HB3 0.04 -0.10 0.17 -0.04 1.80 1.87 1xaxA5 ARG 44 HG2 0.01 -0.03 -0.18 -0.04 1.67 1.43 1xaxA5 ARG 44 HG3 0.01 0.03 -0.02 -0.04 1.67 1.65 1xaxA5 ARG 44 HD2 0.05 -0.04 -0.11 -0.04 3.22 3.08 1xaxA5 ARG 44 HD3 -0.02 0.01 -0.12 -0.04 3.22 3.05 1xaxA5 ILE 45 H 0.02 0.73 0.21 -0.55 8.25 8.66 1xaxA5 ILE 45 HA 0.05 0.12 0.56 -0.75 4.18 4.16 1xaxA5 ILE 45 HB 0.04 -0.10 0.22 -0.04 1.89 2.01 1xaxA5 ILE 45 HG12 0.05 -0.01 -0.08 -0.04 1.49 1.41 1xaxA5 ILE 45 HG13 0.02 0.03 -0.08 -0.04 1.21 1.14 1xaxA5 ILE 45 HG23 0.11 -0.01 -0.15 -0.04 0.93 0.84 1xaxA5 ILE 45 HD13 0.23 0.01 -0.11 -0.04 0.88 0.97 1xaxA5 VAL 46 H 0.01 0.99 0.38 -0.55 8.24 9.07 1xaxA5 VAL 46 HA 0.00 -0.04 0.65 -0.75 4.13 3.99 1xaxA5 VAL 46 HB -0.01 0.09 -0.27 -0.04 2.12 1.89 1xaxA5 VAL 46 HG13 -0.03 0.08 -0.17 -0.04 0.97 0.81 1xaxA5 VAL 46 HG23 -0.03 -0.01 -0.06 -0.04 0.95 0.81 1xaxA5 ASP 47 H -0.02 0.16 0.15 -0.55 8.40 8.15 1xaxA5 ASP 47 HA -0.02 -0.11 0.43 -0.75 4.63 4.17 1xaxA5 ASP 47 HB2 -0.03 0.03 0.11 -0.04 2.71 2.79 1xaxA5 ASP 47 HB3 -0.03 -0.08 0.17 -0.04 2.70 2.73 1xaxA5 GLU 48 H -0.06 0.11 0.21 -0.55 8.60 8.32 1xaxA5 GLU 48 HA -0.55 0.20 0.50 -0.75 4.29 3.69 1xaxA5 GLU 48 HB2 0.02 -0.07 0.23 -0.04 2.09 2.23 1xaxA5 GLU 48 HB3 0.18 0.10 0.02 -0.04 1.99 2.24 1xaxA5 GLU 48 HG2 0.11 0.07 0.05 -0.04 2.34 2.53 1xaxA5 GLU 48 HG3 0.03 -0.15 0.12 -0.04 2.34 2.30 1xaxA5 ALA 49 H -0.03 0.08 0.05 -0.55 8.40 7.96 1xaxA5 ALA 49 HA 0.09 0.14 0.33 -0.75 4.34 4.14 1xaxA5 ALA 49 HB3 0.02 0.03 0.06 -0.04 1.41 1.48 1xaxA5 GLU 50 H -0.04 -0.01 -0.29 -0.55 8.60 7.71 1xaxA5 GLU 50 HA -0.01 0.12 0.30 -0.75 4.29 3.95 1xaxA5 GLU 50 HB2 -0.04 -0.08 -0.06 -0.04 2.09 1.88 1xaxA5 GLU 50 HB3 -0.02 0.11 -0.06 -0.04 1.99 1.97 1xaxA5 GLU 50 HG2 -0.01 -0.05 -0.01 -0.04 2.34 2.23 1xaxA5 GLU 50 HG3 -0.02 -0.08 0.01 -0.04 2.34 2.21 1xaxA5 SER 51 H -0.14 0.29 -0.44 -0.55 8.46 7.63 1xaxA5 SER 51 HA -0.04 0.03 0.32 -0.75 4.49 4.05 1xaxA5 SER 51 HB2 -0.10 0.08 0.01 -0.04 3.95 3.89 1xaxA5 SER 51 HB3 -0.35 0.02 0.23 -0.04 3.93 3.79 1xaxA5 HIS 52 H -0.47 0.85 0.05 -0.55 8.41 8.29 1xaxA5 HIS 52 HA 0.02 -0.00 0.26 -0.75 4.63 4.15 1xaxA5 HIS 52 HB2 0.02 0.05 0.03 -0.04 3.26 3.31 1xaxA5 HIS 52 HB3 0.02 0.01 -0.07 -0.04 3.20 3.12 1xaxA5 HIS 52 HD2 0.01 -0.07 -0.29 -0.04 6.97 6.58 1xaxA5 HIS 52 HE1 -0.01 -0.02 -0.04 -0.04 7.75 7.63 1xaxA5 GLU 53 H 0.06 0.55 -0.43 -0.55 8.60 8.24 1xaxA5 GLU 53 HA 0.08 0.02 0.43 -0.75 4.29 4.07 1xaxA5 GLU 53 HB2 0.05 0.10 0.08 -0.04 2.09 2.28 1xaxA5 GLU 53 HB3 0.03 0.07 0.07 -0.04 1.99 2.12 1xaxA5 GLU 53 HG2 0.05 -0.01 0.02 -0.04 2.34 2.35 1xaxA5 GLU 53 HG3 0.03 -0.06 -0.04 -0.04 2.34 2.23 1xaxA5 LEU 54 H 0.03 0.60 -0.11 -0.55 8.37 8.34 1xaxA5 LEU 54 HA -0.01 -0.00 0.39 -0.75 4.35 3.97 1xaxA5 LEU 54 HB2 -0.03 -0.04 0.07 -0.04 1.64 1.60 1xaxA5 LEU 54 HB3 0.01 0.12 0.24 -0.04 1.64 1.97 1xaxA5 LEU 54 HG -0.08 -0.05 -0.09 -0.04 1.64 1.37 1xaxA5 LEU 54 HD13 -0.09 -0.00 -0.50 -0.04 0.93 0.30 1xaxA5 LEU 54 HD23 -0.26 -0.01 0.01 -0.04 0.89 0.58 1xaxA5 ASN 55 H 0.14 0.67 -0.14 -0.55 8.53 8.65 1xaxA5 ASN 55 HA 0.60 0.10 0.47 -0.75 4.76 5.18 1xaxA5 ASN 55 HB2 0.20 0.04 -0.03 -0.04 2.88 3.05 1xaxA5 ASN 55 HB3 0.41 -0.01 0.01 -0.04 2.79 3.16 1xaxA5 ASN 55 HD21 0.13 -0.11 -0.35 -0.04 7.03 6.67 1xaxA5 ASN 55 HD22 0.11 0.03 -0.14 -0.04 7.74 7.70 1xaxA5 LEU 56 H 0.16 0.68 0.01 -0.55 8.37 8.68 1xaxA5 LEU 56 HA 0.12 -0.16 0.63 -0.75 4.35 4.19 1xaxA5 LEU 56 HB2 0.10 0.20 0.18 -0.04 1.64 2.07 1xaxA5 LEU 56 HB3 0.07 -0.02 0.05 -0.04 1.64 1.70 1xaxA5 LEU 56 HG 0.06 0.01 0.02 -0.04 1.64 1.69 1xaxA5 LEU 56 HD13 0.08 0.17 -0.03 -0.04 0.93 1.11 1xaxA5 LEU 56 HD23 0.03 -0.02 0.02 -0.04 0.89 0.88 1xaxA5 THR 57 H 0.15 0.40 -0.43 -0.55 8.28 7.84 1xaxA5 THR 57 HA 0.08 0.09 0.62 -0.75 4.39 4.42 1xaxA5 THR 57 HB 0.07 0.06 0.11 -0.04 4.32 4.52 1xaxA5 THR 57 HG23 0.07 -0.03 -0.01 -0.04 1.22 1.22 1xaxA5 TYR 58 H 0.38 0.22 -0.23 -0.55 8.29 8.11 1xaxA5 TYR 58 HA 0.01 0.20 0.92 -0.75 4.56 4.93 1xaxA5 TYR 58 HB2 -0.02 -0.05 0.12 -0.04 3.06 3.07 1xaxA5 TYR 58 HB3 0.00 0.02 0.03 -0.04 2.98 2.99 1xaxA5 TYR 58 HD2 -0.00 0.04 0.10 -0.04 7.15 7.25 1xaxA5 TYR 58 HE2 -0.03 -0.08 -0.04 -0.04 6.85 6.66 1xaxA5 ARG 59 H 0.16 0.06 -0.03 -0.55 8.46 8.10 1xaxA5 ARG 59 HA -0.19 0.12 0.61 -0.75 4.34 4.12 1xaxA5 ARG 59 HB2 -0.91 0.06 -0.17 -0.04 1.90 0.85 1xaxA5 ARG 59 HB3 0.01 -0.02 -0.00 -0.04 1.80 1.75 1xaxA5 ARG 59 HG2 -0.11 0.01 0.04 -0.04 1.67 1.57 1xaxA5 ARG 59 HG3 -0.12 -0.04 -0.05 -0.04 1.67 1.42 1xaxA5 ARG 59 HD2 0.17 -0.12 -0.31 -0.04 3.22 2.92 1xaxA5 ARG 59 HD3 0.03 0.09 -0.76 -0.04 3.22 2.54 1xaxA5 GLY 60 H 0.13 0.32 0.40 -0.55 8.43 8.74 1xaxA5 GLY 60 HA2 0.07 0.01 0.46 -0.51 4.01 4.04 1xaxA5 GLY 60 HA3 0.03 0.13 0.73 -0.51 4.01 4.40 1xaxA5 LYS 61 H 0.16 -0.05 -0.31 -0.55 8.42 7.66 1xaxA5 LYS 61 HA 0.07 0.13 0.33 -0.75 4.32 4.09 1xaxA5 LYS 61 HB2 0.23 -0.09 -0.01 -0.04 1.87 1.95 1xaxA5 LYS 61 HB3 0.03 -0.05 0.07 -0.04 1.79 1.80 1xaxA5 LYS 61 HG2 0.09 0.06 0.05 -0.04 1.46 1.62 1xaxA5 LYS 61 HG3 0.38 0.03 -0.03 -0.04 1.46 1.79 1xaxA5 LYS 61 HD2 -0.63 0.02 -0.01 -0.04 1.69 1.03 1xaxA5 LYS 61 HD3 -0.20 -0.11 0.04 -0.04 1.68 1.37 1xaxA5 LYS 61 HE2 0.03 0.02 0.08 -0.04 2.99 3.08 1xaxA5 LYS 61 HE3 -0.17 0.35 0.20 -0.04 2.99 3.33 1xaxA5 ASP 62 H -0.00 0.04 0.10 -0.55 8.40 7.99 1xaxA5 ASP 62 HA -0.02 0.09 0.31 -0.75 4.63 4.26 1xaxA5 ASP 62 HB2 -0.04 0.01 0.20 -0.04 2.71 2.84 1xaxA5 ASP 62 HB3 -0.05 0.06 0.16 -0.04 2.70 2.82 1xaxA5 ARG 63 H -0.07 0.09 0.12 -0.55 8.46 8.04 1xaxA5 ARG 63 HA -0.10 0.26 0.84 -0.75 4.34 4.58 1xaxA5 ARG 63 HB2 -0.06 -0.04 -0.01 -0.04 1.90 1.75 1xaxA5 ARG 63 HB3 -0.10 0.04 0.03 -0.04 1.80 1.73 1xaxA5 ARG 63 HG2 -0.06 -0.03 0.08 -0.04 1.67 1.62 1xaxA5 ARG 63 HG3 -0.04 0.14 -0.00 -0.04 1.67 1.73 1xaxA5 ARG 63 HD2 -0.03 -0.03 -0.00 -0.04 3.22 3.11 1xaxA5 ARG 63 HD3 -0.02 -0.00 -0.01 -0.04 3.22 3.15 1xaxA5 PRO 64 HA -1.43 -0.05 0.34 -0.51 4.44 2.80 1xaxA5 PRO 64 HB2 -0.12 0.04 0.22 -0.04 2.28 2.38 1xaxA5 PRO 64 HB3 -0.09 -0.02 0.12 -0.04 2.02 1.99 1xaxA5 PRO 64 HG2 -0.07 0.05 0.09 -0.04 2.03 2.07 1xaxA5 PRO 64 HG3 -0.11 0.00 0.08 -0.04 2.03 1.97 1xaxA5 PRO 64 HD2 -0.11 0.12 0.16 -0.04 3.68 3.81 1xaxA5 PRO 64 HD3 -0.14 0.16 0.17 -0.04 3.65 3.80 1xaxA5 THR 65 H -0.45 0.06 0.30 -0.55 8.28 7.64 1xaxA5 THR 65 HA -0.04 0.21 0.74 -0.75 4.39 4.54 1xaxA5 THR 65 HB -0.05 0.22 0.15 -0.04 4.32 4.59 1xaxA5 THR 65 HG23 0.12 -0.03 -0.10 -0.04 1.22 1.16 1xaxA5 ASN 66 H 0.03 0.10 0.17 -0.55 8.53 8.29 1xaxA5 ASN 66 HA 0.08 0.16 0.95 -0.75 4.76 5.20 1xaxA5 ASN 66 HB2 0.06 -0.03 0.09 -0.04 2.88 2.97 1xaxA5 ASN 66 HB3 0.05 0.05 0.01 -0.04 2.79 2.86 1xaxA5 ASN 66 HD21 0.02 0.14 0.05 -0.04 7.03 7.19 1xaxA5 ASN 66 HD22 0.02 -0.09 0.14 -0.04 7.74 7.77 1xaxA5 VAL 67 H 0.03 0.00 0.05 -0.55 8.24 7.77 1xaxA5 VAL 67 HA 0.03 0.07 0.69 -0.75 4.13 4.17 1xaxA5 VAL 67 HB -0.02 0.06 0.12 -0.04 2.12 2.24 1xaxA5 VAL 67 HG13 0.14 -0.03 -0.10 -0.04 0.97 0.93 1xaxA5 VAL 67 HG23 -0.03 0.00 0.05 -0.04 0.95 0.93 1xaxA5 LEU 68 H 0.01 0.14 0.10 -0.55 8.37 8.08 1xaxA5 LEU 68 HA -0.06 0.12 0.69 -0.75 4.35 4.33 1xaxA5 LEU 68 HB2 0.00 -0.08 0.09 -0.04 1.64 1.61 1xaxA5 LEU 68 HB3 -0.05 0.05 0.10 -0.04 1.64 1.69 1xaxA5 LEU 68 HG -0.30 0.18 -0.00 -0.04 1.64 1.47 1xaxA5 LEU 68 HD13 -0.10 -0.01 0.05 -0.04 0.93 0.84 1xaxA5 LEU 68 HD23 -0.34 -0.02 -0.16 -0.04 0.89 0.33 1xaxA5 SER 69 H -0.13 0.21 0.28 -0.55 8.46 8.27 1xaxA5 SER 69 HA -0.08 -0.16 0.97 -0.75 4.49 4.46 1xaxA5 SER 69 HB2 -0.02 0.09 -0.06 -0.04 3.95 3.92 1xaxA5 SER 69 HB3 -0.02 0.02 0.13 -0.04 3.93 4.02 1xaxA5 PHE 70 H 0.10 0.71 -0.01 -0.55 8.34 8.59 1xaxA5 PHE 70 HA 0.07 0.24 0.93 -0.75 4.62 5.11 1xaxA5 PHE 70 HB2 0.05 -0.13 -0.15 -0.04 3.15 2.87 1xaxA5 PHE 70 HB3 0.09 0.00 0.01 -0.04 3.06 3.12 1xaxA5 PHE 70 HD2 0.07 0.03 -0.16 -0.04 7.28 7.18 1xaxA5 PHE 70 HE2 0.09 -0.01 -0.13 -0.04 7.38 7.29 1xaxA5 PHE 70 HZ 0.28 -0.07 -0.08 -0.04 7.32 7.41 1xaxA5 PRO 71 HA 0.19 -0.04 0.61 -0.51 4.44 4.69 1xaxA5 PRO 71 HB2 0.18 0.14 0.02 -0.04 2.28 2.59 1xaxA5 PRO 71 HB3 0.21 0.00 0.09 -0.04 2.02 2.28 1xaxA5 PRO 71 HG2 0.09 0.07 0.04 -0.04 2.03 2.20 1xaxA5 PRO 71 HG3 0.09 0.01 -0.02 -0.04 2.03 2.07 1xaxA5 PRO 71 HD2 0.14 0.11 0.18 -0.04 3.68 4.07 1xaxA5 PRO 71 HD3 0.06 0.27 -0.34 -0.04 3.65 3.59 1xaxA5 PHE 72 H 0.49 0.04 0.15 -0.55 8.34 8.47 1xaxA5 PHE 72 HA 0.05 0.11 0.35 -0.75 4.62 4.38 1xaxA5 PHE 72 HB2 0.03 -0.02 0.09 -0.04 3.15 3.21 1xaxA5 PHE 72 HB3 0.05 -0.03 0.09 -0.04 3.06 3.12 1xaxA5 PHE 72 HD2 0.06 -0.06 -0.08 -0.04 7.28 7.16 1xaxA5 PHE 72 HE2 0.08 0.00 -0.12 -0.04 7.38 7.30 1xaxA5 PHE 72 HZ 0.09 -0.03 -0.12 -0.04 7.32 7.22 1xaxA5 GLU 73 H -0.09 0.09 0.06 -0.55 8.60 8.12 1xaxA5 GLU 73 HA -0.20 0.14 0.39 -0.75 4.29 3.86 1xaxA5 GLU 73 HB2 -0.18 0.03 0.05 -0.04 2.09 1.96 1xaxA5 GLU 73 HB3 -0.10 0.03 0.09 -0.04 1.99 1.96 1xaxA5 GLU 73 HG2 -0.06 -0.01 0.09 -0.04 2.34 2.32 1xaxA5 GLU 73 HG3 -0.30 -0.02 0.09 -0.04 2.34 2.06 1xaxA5 CYS 74 H -0.37 0.54 0.27 -0.55 8.50 8.40 1xaxA5 CYS 74 HA -0.82 -0.04 0.27 -0.75 4.58 3.23 1xaxA5 CYS 74 HB2 -0.16 -0.01 0.19 -0.04 2.97 2.94 1xaxA5 CYS 74 HB3 -0.26 0.01 0.05 -0.04 2.97 2.72 1xaxA5 PRO 75 HA -0.13 0.11 0.37 -0.51 4.44 4.27 1xaxA5 PRO 75 HB2 -0.05 -0.12 -0.04 -0.04 2.28 2.03 1xaxA5 PRO 75 HB3 -0.08 0.03 0.10 -0.04 2.02 2.03 1xaxA5 PRO 75 HG2 -0.03 -0.09 -0.02 -0.04 2.03 1.86 1xaxA5 PRO 75 HG3 -0.16 0.15 0.09 -0.04 2.03 2.06 1xaxA5 PRO 75 HD2 -0.14 -0.01 0.02 -0.04 3.68 3.51 1xaxA5 PRO 75 HD3 -0.68 0.21 0.18 -0.04 3.65 3.32 1xaxA5 ASP 76 H -0.05 0.06 0.06 -0.55 8.40 7.93 1xaxA5 ASP 76 HA -0.04 0.23 0.74 -0.75 4.63 4.81 1xaxA5 ASP 76 HB2 -0.03 -0.01 0.16 -0.04 2.71 2.79 1xaxA5 ASP 76 HB3 -0.01 -0.03 0.14 -0.04 2.70 2.75 1xaxA5 GLU 77 H -0.01 0.12 0.08 -0.55 8.60 8.24 1xaxA5 GLU 77 HA 0.02 0.19 0.98 -0.75 4.29 4.73 1xaxA5 GLU 77 HB2 0.01 -0.03 0.16 -0.04 2.09 2.18 1xaxA5 GLU 77 HB3 0.02 0.02 0.09 -0.04 1.99 2.08 1xaxA5 GLU 77 HG2 0.01 -0.00 0.02 -0.04 2.34 2.33 1xaxA5 GLU 77 HG3 0.02 0.06 0.04 -0.04 2.34 2.42 1xaxA5 VAL 78 H 0.06 0.23 0.01 -0.55 8.24 7.99 1xaxA5 VAL 78 HA 0.05 0.24 0.85 -0.75 4.13 4.52 1xaxA5 VAL 78 HB 0.11 -0.10 0.07 -0.04 2.12 2.15 1xaxA5 VAL 78 HG13 0.03 0.00 -0.17 -0.04 0.97 0.79 1xaxA5 VAL 78 HG23 0.13 0.02 -0.18 -0.04 0.95 0.87 1xaxA5 GLU 79 H 0.08 0.20 -0.01 -0.55 8.60 8.32 1xaxA5 GLU 79 HA 0.08 -0.01 0.54 -0.75 4.29 4.15 1xaxA5 GLU 79 HB2 0.04 0.02 -0.16 -0.04 2.09 1.94 1xaxA5 GLU 79 HB3 0.04 0.04 0.15 -0.04 1.99 2.18 1xaxA5 GLU 79 HG2 0.03 -0.14 0.09 -0.04 2.34 2.28 1xaxA5 GLU 79 HG3 0.06 0.20 0.33 -0.04 2.34 2.89 1xaxA5 LEU 80 H 0.10 0.22 0.08 -0.55 8.37 8.22 1xaxA5 LEU 80 HA 0.03 0.22 0.81 -0.75 4.35 4.66 1xaxA5 LEU 80 HB2 0.04 0.12 0.02 -0.04 1.64 1.78 1xaxA5 LEU 80 HB3 0.06 0.02 -0.10 -0.04 1.64 1.57 1xaxA5 LEU 80 HG 0.10 0.01 -0.05 -0.04 1.64 1.66 1xaxA5 LEU 80 HD13 0.14 0.03 -0.08 -0.04 0.93 0.98 1xaxA5 LEU 80 HD23 0.16 -0.05 -0.07 -0.04 0.89 0.89 1xaxA5 PRO 81 HA -0.02 -0.02 0.43 -0.51 4.44 4.32 1xaxA5 PRO 81 HB2 -0.01 0.03 0.14 -0.04 2.28 2.39 1xaxA5 PRO 81 HB3 -0.01 0.09 0.14 -0.04 2.02 2.20 1xaxA5 PRO 81 HG2 -0.00 0.04 0.12 -0.04 2.03 2.15 1xaxA5 PRO 81 HG3 -0.00 -0.01 0.08 -0.04 2.03 2.06 1xaxA5 PRO 81 HD2 0.01 0.11 0.21 -0.04 3.68 3.97 1xaxA5 PRO 81 HD3 0.01 0.13 0.20 -0.04 3.65 3.95 1xaxA5 LEU 82 H -0.05 0.25 0.29 -0.55 8.37 8.32 1xaxA5 LEU 82 HA -0.10 -0.16 0.53 -0.75 4.35 3.87 1xaxA5 LEU 82 HB2 -0.27 -0.07 0.17 -0.04 1.64 1.43 1xaxA5 LEU 82 HB3 -0.17 0.21 -0.37 -0.04 1.64 1.27 1xaxA5 LEU 82 HG -1.04 -0.02 -0.14 -0.04 1.64 0.40 1xaxA5 LEU 82 HD13 -0.12 0.09 0.03 -0.04 0.93 0.88 1xaxA5 LEU 82 HD23 -0.68 0.00 -0.44 -0.04 0.89 -0.26 1xaxA5 LEU 83 H -0.14 0.30 0.38 -0.55 8.37 8.36 1xaxA5 LEU 83 HA -0.12 0.20 1.02 -0.75 4.35 4.70 1xaxA5 LEU 83 HB2 -0.12 0.16 0.24 -0.04 1.64 1.88 1xaxA5 LEU 83 HB3 -0.26 -0.04 0.04 -0.04 1.64 1.34 1xaxA5 LEU 83 HG -0.04 -0.18 -0.39 -0.04 1.64 1.00 1xaxA5 LEU 83 HD13 -0.02 -0.01 -0.24 -0.04 0.93 0.62 1xaxA5 LEU 83 HD23 0.12 0.06 -0.05 -0.04 0.89 0.98 1xaxA5 GLY 84 H -0.13 0.26 0.34 -0.55 8.43 8.36 1xaxA5 GLY 84 HA2 -0.03 -0.02 0.38 -0.51 4.01 3.84 1xaxA5 GLY 84 HA3 -0.06 0.22 0.97 -0.51 4.01 4.63 1xaxA5 ASP 85 H 0.09 0.61 0.28 -0.55 8.40 8.82 1xaxA5 ASP 85 HA 0.04 0.15 0.99 -0.75 4.63 5.05 1xaxA5 ASP 85 HB2 0.22 0.21 0.15 -0.04 2.71 3.25 1xaxA5 ASP 85 HB3 0.17 -0.02 -0.03 -0.04 2.70 2.77 1xaxA5 LEU 86 H 0.07 0.25 -0.03 -0.55 8.37 8.11 1xaxA5 LEU 86 HA 0.03 0.02 1.01 -0.75 4.35 4.65 1xaxA5 LEU 86 HB2 0.00 0.10 -0.09 -0.04 1.64 1.62 1xaxA5 LEU 86 HB3 0.04 -0.18 0.18 -0.04 1.64 1.64 1xaxA5 LEU 86 HG 0.01 -0.01 -0.02 -0.04 1.64 1.57 1xaxA5 LEU 86 HD13 0.00 0.02 -0.36 -0.04 0.93 0.55 1xaxA5 LEU 86 HD23 0.06 -0.05 -0.02 -0.04 0.89 0.83 1xaxA5 VAL 87 H -0.02 0.60 0.29 -0.55 8.24 8.56 1xaxA5 VAL 87 HA 0.04 0.08 1.02 -0.75 4.13 4.52 1xaxA5 VAL 87 HB -0.10 0.03 0.02 -0.04 2.12 2.02 1xaxA5 VAL 87 HG13 0.00 -0.01 -0.06 -0.04 0.97 0.86 1xaxA5 VAL 87 HG23 0.16 -0.02 -0.36 -0.04 0.95 0.69 1xaxA5 ILE 88 H 0.03 -0.01 0.06 -0.55 8.25 7.78 1xaxA5 ILE 88 HA 0.03 0.10 0.70 -0.75 4.18 4.26 1xaxA5 ILE 88 HB 0.06 0.04 -0.01 -0.04 1.89 1.94 1xaxA5 ILE 88 HG12 0.03 0.01 -0.01 -0.04 1.49 1.48 1xaxA5 ILE 88 HG13 0.04 0.03 0.07 -0.04 1.21 1.31 1xaxA5 ILE 88 HG23 0.06 -0.04 -0.30 -0.04 0.93 0.61 1xaxA5 ILE 88 HD13 0.10 0.04 0.18 -0.04 0.88 1.15 1xaxA5 CYS 89 H 0.04 0.19 0.27 -0.55 8.50 8.45 1xaxA5 CYS 89 HA -0.01 0.56 0.80 -0.75 4.58 5.17 1xaxA5 CYS 89 HB2 0.01 0.22 0.11 -0.04 2.97 3.26 1xaxA5 CYS 89 HB3 0.03 -0.06 0.26 -0.04 2.97 3.16 1xaxA5 ARG 90 H 0.01 0.20 -0.21 -0.55 8.46 7.92 1xaxA5 ARG 90 HA 0.07 0.19 0.52 -0.75 4.34 4.36 1xaxA5 ARG 90 HB2 0.04 0.03 -0.16 -0.04 1.90 1.78 1xaxA5 ARG 90 HB3 0.03 -0.02 -0.07 -0.04 1.80 1.70 1xaxA5 ARG 90 HG2 0.08 0.00 0.14 -0.04 1.67 1.85 1xaxA5 ARG 90 HG3 0.10 0.08 -0.05 -0.04 1.67 1.75 1xaxA5 ARG 90 HD2 0.07 -0.05 -0.01 -0.04 3.22 3.18 1xaxA5 ARG 90 HD3 0.04 0.00 -0.04 -0.04 3.22 3.19 1xaxA5 GLN 91 H 0.02 -0.02 -0.26 -0.55 8.47 7.66 1xaxA5 GLN 91 HA 0.02 0.27 0.79 -0.75 4.36 4.69 1xaxA5 GLN 91 HB2 0.01 -0.16 0.14 -0.04 2.15 2.10 1xaxA5 GLN 91 HB3 0.02 0.12 -0.03 -0.04 2.02 2.09 1xaxA5 GLN 91 HG2 0.01 0.10 0.07 -0.04 2.40 2.54 1xaxA5 GLN 91 HG3 0.01 -0.05 -0.00 -0.04 2.39 2.30 1xaxA5 GLN 91 HE21 0.01 0.06 0.04 -0.04 6.97 7.04 1xaxA5 GLN 91 HE22 0.01 -0.04 0.04 -0.04 7.69 7.65 1xaxA5 VAL 92 H 0.03 0.02 0.01 -0.55 8.24 7.75 1xaxA5 VAL 92 HA 0.02 0.22 0.62 -0.75 4.13 4.24 1xaxA5 VAL 92 HB 0.04 0.02 0.13 -0.04 2.12 2.27 1xaxA5 VAL 92 HG13 0.05 0.02 0.16 -0.04 0.97 1.16 1xaxA5 VAL 92 HG23 0.03 0.03 -0.04 -0.04 0.95 0.94 1xaxA5 VAL 93 H 0.05 0.22 0.06 -0.55 8.24 8.02 1xaxA5 VAL 93 HA 0.07 0.13 0.45 -0.75 4.13 4.03 1xaxA5 VAL 93 HB 0.04 0.04 0.06 -0.04 2.12 2.22 1xaxA5 VAL 93 HG13 0.05 0.01 0.13 -0.04 0.97 1.12 1xaxA5 VAL 93 HG23 0.05 0.09 -0.01 -0.04 0.95 1.04 1xaxA5 GLU 94 H 0.08 0.06 -0.47 -0.55 8.60 7.72 1xaxA5 GLU 94 HA 0.09 0.08 0.38 -0.75 4.29 4.09 1xaxA5 GLU 94 HB2 0.09 -0.01 0.10 -0.04 2.09 2.22 1xaxA5 GLU 94 HB3 0.04 0.11 0.00 -0.04 1.99 2.10 1xaxA5 GLU 94 HG2 0.03 0.01 0.02 -0.04 2.34 2.36 1xaxA5 GLU 94 HG3 0.01 -0.03 0.10 -0.04 2.34 2.39 1xaxA5 ARG 95 H 0.02 0.11 -0.67 -0.55 8.46 7.37 1xaxA5 ARG 95 HA -0.03 0.07 0.47 -0.75 4.34 4.10 1xaxA5 ARG 95 HB2 0.00 0.25 0.30 -0.04 1.90 2.42 1xaxA5 ARG 95 HB3 -0.01 0.01 0.01 -0.04 1.80 1.78 1xaxA5 ARG 95 HG2 -0.00 -0.01 0.03 -0.04 1.67 1.65 1xaxA5 ARG 95 HG3 -0.01 -0.03 0.07 -0.04 1.67 1.66 1xaxA5 ARG 95 HD2 0.01 0.08 0.10 -0.04 3.22 3.37 1xaxA5 ARG 95 HD3 0.00 -0.05 0.04 -0.04 3.22 3.16 1xaxA5 GLU 96 H -0.02 0.58 -0.04 -0.55 8.60 8.57 1xaxA5 GLU 96 HA -0.05 0.07 0.40 -0.75 4.29 3.96 1xaxA5 GLU 96 HB2 -0.01 0.01 0.21 -0.04 2.09 2.25 1xaxA5 GLU 96 HB3 -0.06 0.01 -0.03 -0.04 1.99 1.87 1xaxA5 GLU 96 HG2 -0.02 -0.01 0.04 -0.04 2.34 2.31 1xaxA5 GLU 96 HG3 -0.01 -0.04 -0.01 -0.04 2.34 2.24 1xaxA5 ALA 97 H -0.17 0.68 -0.12 -0.55 8.40 8.24 1xaxA5 ALA 97 HA -0.32 0.05 0.44 -0.75 4.34 3.76 1xaxA5 ALA 97 HB3 -1.07 0.04 0.05 -0.04 1.41 0.39 1xaxA5 SER 98 H -0.17 0.54 -0.16 -0.55 8.46 8.13 1xaxA5 SER 98 HA -0.13 -0.01 0.42 -0.75 4.49 4.03 1xaxA5 SER 98 HB2 -0.06 -0.07 0.07 -0.04 3.95 3.86 1xaxA5 SER 98 HB3 -0.07 -0.01 0.19 -0.04 3.93 3.99 1xaxA5 GLU 99 H -0.09 0.46 -0.38 -0.55 8.60 8.04 1xaxA5 GLU 99 HA -0.05 0.05 0.54 -0.75 4.29 4.07 1xaxA5 GLU 99 HB2 -0.04 0.07 0.13 -0.04 2.09 2.21 1xaxA5 GLU 99 HB3 -0.05 0.02 0.07 -0.04 1.99 1.99 1xaxA5 GLU 99 HG2 -0.03 0.02 0.07 -0.04 2.34 2.36 1xaxA5 GLU 99 HG3 -0.03 -0.06 0.03 -0.04 2.34 2.24 1xaxA5 GLN 100 H -0.10 0.31 -0.23 -0.55 8.47 7.90 1xaxA5 GLN 100 HA -0.06 0.05 0.53 -0.75 4.36 4.12 1xaxA5 GLN 100 HB2 -0.13 0.00 0.22 -0.04 2.15 2.20 1xaxA5 GLN 100 HB3 -0.08 -0.06 -0.04 -0.04 2.02 1.80 1xaxA5 GLN 100 HG2 -0.06 -0.03 0.01 -0.04 2.40 2.28 1xaxA5 GLN 100 HG3 -0.08 -0.09 -0.04 -0.04 2.39 2.14 1xaxA5 GLN 100 HE21 -0.03 -0.03 -0.00 -0.04 6.97 6.87 1xaxA5 GLN 100 HE22 -0.04 0.03 -0.01 -0.04 7.69 7.64 1xaxA5 GLU 101 H -0.12 0.47 -0.19 -0.55 8.60 8.23 1xaxA5 GLU 101 HA -0.10 -0.01 0.29 -0.75 4.29 3.71 1xaxA5 GLU 101 HB2 -0.06 0.06 -0.46 -0.04 2.09 1.59 1xaxA5 GLU 101 HB3 -0.06 0.03 0.29 -0.04 1.99 2.21 1xaxA5 GLU 101 HG2 -0.06 -0.07 0.05 -0.04 2.34 2.22 1xaxA5 GLU 101 HG3 -0.06 0.03 0.03 -0.04 2.34 2.30 1xaxA5 LYS 102 H -0.17 0.15 -0.03 -0.55 8.42 7.83 1xaxA5 LYS 102 HA -0.08 0.27 0.83 -0.75 4.32 4.58 1xaxA5 LYS 102 HB2 -0.08 0.06 0.02 -0.04 1.87 1.83 1xaxA5 LYS 102 HB3 -0.09 0.06 -0.14 -0.04 1.79 1.59 1xaxA5 LYS 102 HG2 -0.23 -0.03 -0.02 -0.04 1.46 1.14 1xaxA5 LYS 102 HG3 -0.22 -0.03 -0.37 -0.04 1.46 0.80 1xaxA5 LYS 102 HD2 -0.12 -0.07 -0.13 -0.04 1.69 1.33 1xaxA5 LYS 102 HD3 -0.06 0.10 -0.09 -0.04 1.68 1.59 1xaxA5 LYS 102 HE2 -0.11 0.06 -0.07 -0.04 2.99 2.83 1xaxA5 LYS 102 HE3 -0.18 -0.10 -0.10 -0.04 2.99 2.57 1xaxA5 PRO 103 HA -0.15 0.03 0.38 -0.51 4.44 4.19 1xaxA5 PRO 103 HB2 -0.11 -0.11 0.17 -0.04 2.28 2.19 1xaxA5 PRO 103 HB3 -0.15 0.03 0.12 -0.04 2.02 1.98 1xaxA5 PRO 103 HG2 0.00 0.15 0.11 -0.04 2.03 2.25 1xaxA5 PRO 103 HG3 -0.05 0.07 0.11 -0.04 2.03 2.12 1xaxA5 PRO 103 HD2 -0.05 0.14 0.17 -0.04 3.68 3.89 1xaxA5 PRO 103 HD3 -0.05 0.23 0.21 -0.04 3.65 4.00 1xaxA5 LEU 104 H -0.21 0.22 0.23 -0.55 8.37 8.06 1xaxA5 LEU 104 HA -0.57 0.09 0.36 -0.75 4.35 3.47 1xaxA5 LEU 104 HB2 -0.17 0.06 0.16 -0.04 1.64 1.64 1xaxA5 LEU 104 HB3 -0.29 -0.01 -0.07 -0.04 1.64 1.23 1xaxA5 LEU 104 HG -0.02 0.02 -0.00 -0.04 1.64 1.60 1xaxA5 LEU 104 HD13 -1.17 -0.02 0.03 -0.04 0.93 -0.27 1xaxA5 LEU 104 HD23 -0.23 0.03 0.01 -0.04 0.89 0.65 1xaxA5 MET 105 H -0.23 0.09 -0.39 -0.55 8.47 7.40 1xaxA5 MET 105 HA 0.43 0.02 0.32 -0.75 4.52 4.54 1xaxA5 MET 105 HB2 -0.57 -0.02 0.04 -0.04 2.15 1.56 1xaxA5 MET 105 HB3 -0.90 0.13 -0.09 -0.04 2.03 1.13 1xaxA5 MET 105 HG2 -2.76 0.10 -0.05 -0.04 2.63 -0.12 1xaxA5 MET 105 HG3 -0.50 -0.06 -0.01 -0.04 2.56 1.95 1xaxA5 MET 105 HE3 0.16 -0.05 -0.08 -0.04 2.10 2.09 1xaxA5 ALA 106 H -0.15 0.24 -0.20 -0.55 8.40 7.74 1xaxA5 ALA 106 HA -0.66 0.08 0.36 -0.75 4.34 3.36 1xaxA5 ALA 106 HB3 -0.86 0.06 0.01 -0.04 1.41 0.58 1xaxA5 HIS 107 H -0.31 0.28 -0.60 -0.55 8.41 7.24 1xaxA5 HIS 107 HA -0.28 0.04 0.31 -0.75 4.63 3.94 1xaxA5 HIS 107 HB2 -0.57 0.05 0.05 -0.04 3.26 2.74 1xaxA5 HIS 107 HB3 -1.27 0.11 0.18 -0.04 3.20 2.17 1xaxA5 HIS 107 HD2 -0.57 0.05 -0.05 -0.04 6.97 6.36 1xaxA5 HIS 107 HE1 -0.15 -0.03 0.00 -0.04 7.75 7.53 1xaxA5 TRP 108 H -0.48 0.45 -0.05 -0.55 7.97 7.34 1xaxA5 TRP 108 HA -0.12 0.02 0.36 -0.75 4.62 4.12 1xaxA5 TRP 108 HB2 0.07 0.06 0.04 -0.04 3.23 3.36 1xaxA5 TRP 108 HB3 0.02 -0.04 -0.05 -0.04 3.23 3.11 1xaxA5 TRP 108 HD1 -0.05 -0.06 -0.05 -0.04 7.22 7.02 1xaxA5 TRP 108 HE1 0.03 0.36 0.14 -0.04 10.20 10.69 1xaxA5 TRP 108 HE3 0.08 0.08 0.09 -0.04 7.59 7.80 1xaxA5 TRP 108 HZ2 0.02 -0.06 -0.45 -0.04 7.44 6.91 1xaxA5 TRP 108 HZ3 -0.08 -0.09 -0.33 -0.04 7.13 6.59 1xaxA5 TRP 108 HH2 -0.03 -0.01 -0.16 -0.04 7.19 6.94 1xaxA5 ALA 109 H 0.34 0.40 -0.18 -0.55 8.40 8.41 1xaxA5 ALA 109 HA 0.24 -0.03 0.28 -0.75 4.34 4.08 1xaxA5 ALA 109 HB3 0.32 0.07 0.03 -0.04 1.41 1.79 1xaxA5 HIS 110 H 0.11 0.61 -0.38 -0.55 8.41 8.21 1xaxA5 HIS 110 HA 0.26 0.05 0.62 -0.75 4.63 4.81 1xaxA5 HIS 110 HB2 0.01 0.22 0.12 -0.04 3.26 3.57 1xaxA5 HIS 110 HB3 -0.01 0.01 0.04 -0.04 3.20 3.20 1xaxA5 HIS 110 HD2 0.17 0.03 -0.02 -0.04 6.97 7.10 1xaxA5 HIS 110 HE1 0.11 -0.00 -0.01 -0.04 7.75 7.80 1xaxA5 MET 111 H 0.04 0.90 0.09 -0.55 8.47 8.95 1xaxA5 MET 111 HA 0.06 -0.02 0.36 -0.75 4.52 4.17 1xaxA5 MET 111 HB2 -0.15 0.08 0.15 -0.04 2.15 2.19 1xaxA5 MET 111 HB3 -0.04 -0.12 -0.00 -0.04 2.03 1.82 1xaxA5 MET 111 HG2 -0.41 0.18 0.08 -0.04 2.63 2.44 1xaxA5 MET 111 HG3 -0.79 -0.12 -0.07 -0.04 2.56 1.54 1xaxA5 MET 111 HE3 0.21 -0.02 0.10 -0.04 2.10 2.35 1xaxA5 VAL 112 H 0.18 0.47 -0.60 -0.55 8.24 7.74 1xaxA5 VAL 112 HA 0.11 0.04 0.53 -0.75 4.13 4.05 1xaxA5 VAL 112 HB 0.08 -0.03 -0.11 -0.04 2.12 2.02 1xaxA5 VAL 112 HG13 0.13 0.03 -0.11 -0.04 0.97 0.98 1xaxA5 VAL 112 HG23 0.15 0.03 -0.01 -0.04 0.95 1.09 1xaxA5 VAL 113 H 0.22 0.39 -0.07 -0.55 8.24 8.23 1xaxA5 VAL 113 HA 0.21 0.03 0.45 -0.75 4.13 4.07 1xaxA5 VAL 113 HB 0.29 0.06 0.17 -0.04 2.12 2.60 1xaxA5 VAL 113 HG13 0.22 -0.01 -0.04 -0.04 0.97 1.10 1xaxA5 VAL 113 HG23 0.16 0.07 0.07 -0.04 0.95 1.22 1xaxA5 HIS 114 H 0.37 0.79 0.01 -0.55 8.41 9.03 1xaxA5 HIS 114 HA 0.12 0.01 0.41 -0.75 4.63 4.41 1xaxA5 HIS 114 HB2 -0.08 -0.03 0.05 -0.04 3.26 3.16 1xaxA5 HIS 114 HB3 -0.02 0.27 0.08 -0.04 3.20 3.48 1xaxA5 HIS 114 HD2 0.01 0.12 0.08 -0.04 6.97 7.14 1xaxA5 HIS 114 HE1 -0.01 -0.02 -0.09 -0.04 7.75 7.59 1xaxA5 GLY 115 H 0.12 0.25 -0.53 -0.55 8.43 7.73 1xaxA5 GLY 115 HA2 -0.39 0.06 0.42 -0.51 4.01 3.59 1xaxA5 GLY 115 HA3 -0.09 0.08 0.24 -0.51 4.01 3.73 1xaxA5 SER 116 H 0.08 0.29 -0.46 -0.55 8.46 7.82 1xaxA5 SER 116 HA 0.02 0.08 0.55 -0.75 4.49 4.39 1xaxA5 SER 116 HB2 0.11 -0.03 0.23 -0.04 3.95 4.22 1xaxA5 SER 116 HB3 -0.28 -0.01 -0.01 -0.04 3.93 3.59 1xaxA5 LEU 117 H 0.38 0.58 0.16 -0.55 8.37 8.94 1xaxA5 LEU 117 HA 0.31 -0.23 0.56 -0.75 4.35 4.23 1xaxA5 LEU 117 HB2 0.11 0.06 0.17 -0.04 1.64 1.94 1xaxA5 LEU 117 HB3 0.12 0.08 0.12 -0.04 1.64 1.92 1xaxA5 LEU 117 HG -0.17 -0.23 0.10 -0.04 1.64 1.30 1xaxA5 LEU 117 HD13 -0.17 0.03 -0.04 -0.04 0.93 0.71 1xaxA5 LEU 117 HD23 0.04 0.02 -0.19 -0.04 0.89 0.71 1xaxA5 HIS 118 H 0.16 0.35 -0.11 -0.55 8.41 8.27 1xaxA5 HIS 118 HA 0.01 0.00 0.33 -0.75 4.63 4.22 1xaxA5 HIS 118 HB2 -0.04 0.00 0.19 -0.04 3.26 3.37 1xaxA5 HIS 118 HB3 -0.14 0.08 0.04 -0.04 3.20 3.14 1xaxA5 HIS 118 HD2 -0.07 -0.03 -0.04 -0.04 6.97 6.78 1xaxA5 HIS 118 HE1 0.01 -0.02 0.02 -0.04 7.75 7.73 1xaxA5 LEU 119 H 0.05 0.12 -1.01 -0.55 8.37 6.98 1xaxA5 LEU 119 HA -0.11 0.08 0.76 -0.75 4.35 4.32 1xaxA5 LEU 119 HB2 -0.04 0.18 0.16 -0.04 1.64 1.90 1xaxA5 LEU 119 HB3 0.01 0.11 0.20 -0.04 1.64 1.92 1xaxA5 LEU 119 HG -0.04 -0.02 0.15 -0.04 1.64 1.68 1xaxA5 LEU 119 HD13 -0.06 -0.03 0.23 -0.04 0.93 1.04 1xaxA5 LEU 119 HD23 -0.01 -0.01 -0.05 -0.04 0.89 0.78 1xaxA5 LEU 120 H 0.09 0.21 0.18 -0.55 8.37 8.31 1xaxA5 LEU 120 HA 0.04 0.19 0.79 -0.75 4.35 4.62 1xaxA5 LEU 120 HB2 0.09 0.01 0.13 -0.04 1.64 1.83 1xaxA5 LEU 120 HB3 0.07 0.01 -0.18 -0.04 1.64 1.49 1xaxA5 LEU 120 HG 0.16 -0.03 -0.03 -0.04 1.64 1.69 1xaxA5 LEU 120 HD13 0.20 -0.02 -0.00 -0.04 0.93 1.06 1xaxA5 LEU 120 HD23 0.27 -0.01 -0.48 -0.04 0.89 0.63 1xaxA5 GLY 121 H 0.12 0.58 0.36 -0.55 8.43 8.95 1xaxA5 GLY 121 HA2 0.02 -0.07 0.46 -0.51 4.01 3.91 1xaxA5 GLY 121 HA3 0.05 0.08 0.42 -0.51 4.01 4.06 1xaxA5 TYR 122 H 0.28 0.08 0.01 -0.55 8.29 8.12 1xaxA5 TYR 122 HA 0.23 0.16 0.41 -0.75 4.56 4.61 1xaxA5 TYR 122 HB2 0.01 0.04 0.20 -0.04 3.06 3.27 1xaxA5 TYR 122 HB3 0.10 0.02 0.06 -0.04 2.98 3.12 1xaxA5 TYR 122 HD2 -0.02 0.01 -0.03 -0.04 7.15 7.06 1xaxA5 TYR 122 HE2 0.00 -0.08 0.07 -0.04 6.85 6.80 1xaxA5 ASP 123 H -0.18 0.08 -1.05 -0.55 8.40 6.70 1xaxA5 ASP 123 HA -0.32 0.18 0.62 -0.75 4.63 4.36 1xaxA5 ASP 123 HB2 -0.29 -0.10 -0.03 -0.04 2.71 2.24 1xaxA5 ASP 123 HB3 -0.13 0.02 0.01 -0.04 2.70 2.55 1xaxA5 HIS 124 H -0.39 0.08 -0.61 -0.55 8.41 6.95 1xaxA5 HIS 124 HA 0.02 0.04 0.28 -0.75 4.63 4.21 1xaxA5 HIS 124 HB2 0.06 -0.10 0.10 -0.04 3.26 3.28 1xaxA5 HIS 124 HB3 0.06 0.11 0.12 -0.04 3.20 3.44 1xaxA5 HIS 124 HD2 0.12 -0.10 -0.21 -0.04 6.97 6.74 1xaxA5 HIS 124 HE1 0.34 -0.03 -0.01 -0.04 7.75 8.00 1xaxA5 ILE 125 H 0.16 0.13 0.12 -0.55 8.25 8.10 1xaxA5 ILE 125 HA 0.07 -0.01 0.47 -0.75 4.18 3.96 1xaxA5 ILE 125 HB 0.07 -0.16 0.15 -0.04 1.89 1.91 1xaxA5 ILE 125 HG12 0.23 0.05 -0.68 -0.04 1.49 1.06 1xaxA5 ILE 125 HG13 0.04 -0.02 0.19 -0.04 1.21 1.39 1xaxA5 ILE 125 HG23 0.14 0.11 0.09 -0.04 0.93 1.23 1xaxA5 ILE 125 HD13 0.11 -0.02 0.02 -0.04 0.88 0.95 1xaxA5 GLU 126 H 0.03 0.16 0.13 -0.55 8.60 8.37 1xaxA5 GLU 126 HA -0.00 0.20 0.54 -0.75 4.29 4.28 1xaxA5 GLU 126 HB2 0.00 0.04 0.16 -0.04 2.09 2.25 1xaxA5 GLU 126 HB3 0.01 0.03 0.07 -0.04 1.99 2.06 1xaxA5 GLU 126 HG2 0.02 -0.04 0.07 -0.04 2.34 2.35 1xaxA5 GLU 126 HG3 0.01 0.02 -0.18 -0.04 2.34 2.15 1xaxA5 ASP 127 H 0.02 -0.04 -0.43 -0.55 8.40 7.41 1xaxA5 ASP 127 HA 0.01 0.22 0.71 -0.75 4.63 4.81 1xaxA5 ASP 127 HB2 0.03 -0.04 0.12 -0.04 2.71 2.78 1xaxA5 ASP 127 HB3 0.02 0.02 0.04 -0.04 2.70 2.74 1xaxA5 ASP 128 H 0.02 0.06 0.05 -0.55 8.40 7.98 1xaxA5 ASP 128 HA 0.00 0.25 0.77 -0.75 4.63 4.89 1xaxA5 ASP 128 HB2 0.03 -0.06 0.13 -0.04 2.71 2.76 1xaxA5 ASP 128 HB3 0.01 0.05 -0.10 -0.04 2.70 2.62 1xaxA5 GLU 129 H 0.01 0.09 0.07 -0.55 8.60 8.23 1xaxA5 GLU 129 HA -0.04 -0.04 0.34 -0.75 4.29 3.79 1xaxA5 GLU 129 HB2 -0.03 -0.09 0.10 -0.04 2.09 2.03 1xaxA5 GLU 129 HB3 -0.10 0.46 0.01 -0.04 1.99 2.32 1xaxA5 GLU 129 HG2 -0.58 0.10 0.08 -0.04 2.34 1.89 1xaxA5 GLU 129 HG3 -0.20 -0.12 0.11 -0.04 2.34 2.09 1xaxA5 ALA 130 H -0.03 0.02 -0.69 -0.55 8.40 7.16 1xaxA5 ALA 130 HA -0.07 0.14 0.36 -0.75 4.34 4.02 1xaxA5 ALA 130 HB3 -0.02 -0.04 0.02 -0.04 1.41 1.33 1xaxA5 GLU 131 H -0.02 0.25 -0.10 -0.55 8.60 8.18 1xaxA5 GLU 131 HA -0.03 0.02 0.38 -0.75 4.29 3.90 1xaxA5 GLU 131 HB2 -0.02 0.10 0.14 -0.04 2.09 2.27 1xaxA5 GLU 131 HB3 -0.02 -0.02 0.00 -0.04 1.99 1.91 1xaxA5 GLU 131 HG2 -0.02 -0.03 0.06 -0.04 2.34 2.31 1xaxA5 GLU 131 HG3 -0.02 0.01 0.07 -0.04 2.34 2.36 1xaxA5 GLU 132 H -0.03 0.53 -0.30 -0.55 8.60 8.25 1xaxA5 GLU 132 HA -0.02 0.02 0.37 -0.75 4.29 3.90 1xaxA5 GLU 132 HB2 -0.03 -0.03 -0.01 -0.04 2.09 1.99 1xaxA5 GLU 132 HB3 -0.02 -0.02 -0.06 -0.04 1.99 1.85 1xaxA5 GLU 132 HG2 -0.01 0.11 -0.06 -0.04 2.34 2.33 1xaxA5 GLU 132 HG3 -0.01 -0.10 -0.23 -0.04 2.34 1.97 1xaxA5 MET 133 H -0.05 0.72 0.07 -0.55 8.47 8.66 1xaxA5 MET 133 HA -0.00 -0.06 0.40 -0.75 4.52 4.10 1xaxA5 MET 133 HB2 -0.12 0.19 0.28 -0.04 2.15 2.45 1xaxA5 MET 133 HB3 -0.19 -0.01 0.11 -0.04 2.03 1.90 1xaxA5 MET 133 HG2 -0.05 -0.11 0.05 -0.04 2.63 2.48 1xaxA5 MET 133 HG3 -0.09 0.14 0.01 -0.04 2.56 2.58 1xaxA5 MET 133 HE3 -0.29 -0.01 -0.14 -0.04 2.10 1.61 1xaxA5 GLU 134 H -0.07 0.82 -0.05 -0.55 8.60 8.75 1xaxA5 GLU 134 HA -0.07 -0.05 0.40 -0.75 4.29 3.81 1xaxA5 GLU 134 HB2 -0.05 0.09 0.15 -0.04 2.09 2.24 1xaxA5 GLU 134 HB3 -0.05 -0.07 -0.01 -0.04 1.99 1.83 1xaxA5 GLU 134 HG2 -0.07 -0.10 0.04 -0.04 2.34 2.17 1xaxA5 GLU 134 HG3 -0.07 0.21 0.08 -0.04 2.34 2.52 1xaxA5 SER 135 H -0.04 0.71 -0.11 -0.55 8.46 8.47 1xaxA5 SER 135 HA -0.04 -0.03 0.41 -0.75 4.49 4.07 1xaxA5 SER 135 HB2 -0.03 -0.04 0.16 -0.04 3.95 4.00 1xaxA5 SER 135 HB3 -0.03 0.08 0.28 -0.04 3.93 4.22 1xaxA5 LEU 136 H -0.03 0.86 0.08 -0.55 8.37 8.73 1xaxA5 LEU 136 HA -0.04 0.09 0.41 -0.75 4.35 4.06 1xaxA5 LEU 136 HB2 -0.01 -0.08 -0.04 -0.04 1.64 1.47 1xaxA5 LEU 136 HB3 -0.01 0.01 0.06 -0.04 1.64 1.65 1xaxA5 LEU 136 HG 0.00 0.15 0.27 -0.04 1.64 2.02 1xaxA5 LEU 136 HD13 0.08 -0.02 -0.18 -0.04 0.93 0.77 1xaxA5 LEU 136 HD23 0.02 -0.04 -0.27 -0.04 0.89 0.56 1xaxA5 GLU 137 H -0.02 0.81 -0.13 -0.55 8.60 8.71 1xaxA5 GLU 137 HA 0.01 -0.06 0.40 -0.75 4.29 3.89 1xaxA5 GLU 137 HB2 -0.02 0.02 0.14 -0.04 2.09 2.19 1xaxA5 GLU 137 HB3 -0.05 0.11 0.22 -0.04 1.99 2.23 1xaxA5 GLU 137 HG2 -0.01 -0.08 -0.19 -0.04 2.34 2.02 1xaxA5 GLU 137 HG3 0.05 -0.08 0.01 -0.04 2.34 2.28 1xaxA5 THR 138 H -0.06 0.83 -0.06 -0.55 8.28 8.44 1xaxA5 THR 138 HA -0.10 -0.10 0.49 -0.75 4.39 3.92 1xaxA5 THR 138 HB -0.06 0.32 0.22 -0.04 4.32 4.76 1xaxA5 THR 138 HG23 -0.07 0.05 -0.07 -0.04 1.22 1.09 1xaxA5 GLN 139 H -0.08 0.46 -0.45 -0.55 8.47 7.85 1xaxA5 GLN 139 HA -0.12 -0.00 0.57 -0.75 4.36 4.05 1xaxA5 GLN 139 HB2 -0.07 0.18 0.21 -0.04 2.15 2.43 1xaxA5 GLN 139 HB3 -0.09 -0.02 0.11 -0.04 2.02 1.98 1xaxA5 GLN 139 HG2 -0.09 0.19 0.15 -0.04 2.40 2.61 1xaxA5 GLN 139 HG3 -0.09 -0.09 0.12 -0.04 2.39 2.30 1xaxA5 GLN 139 HE21 -0.04 -0.16 0.02 -0.04 6.97 6.75 1xaxA5 GLN 139 HE22 -0.05 0.11 0.12 -0.04 7.69 7.82 1xaxA5 ILE 140 H -0.11 0.59 -0.01 -0.55 8.25 8.17 1xaxA5 ILE 140 HA -0.22 0.17 0.53 -0.75 4.18 3.91 1xaxA5 ILE 140 HB 0.00 -0.03 -0.13 -0.04 1.89 1.69 1xaxA5 ILE 140 HG12 -0.06 0.07 0.02 -0.04 1.49 1.48 1xaxA5 ILE 140 HG13 -0.03 0.07 0.12 -0.04 1.21 1.33 1xaxA5 ILE 140 HG23 -0.05 0.02 -0.22 -0.04 0.93 0.63 1xaxA5 ILE 140 HD13 0.03 -0.05 -0.14 -0.04 0.88 0.67 1xaxA5 MET 141 H -0.22 0.61 -0.03 -0.55 8.47 8.29 1xaxA5 MET 141 HA -0.86 0.07 0.60 -0.75 4.52 3.58 1xaxA5 MET 141 HB2 -0.18 0.17 0.15 -0.04 2.15 2.25 1xaxA5 MET 141 HB3 -0.27 -0.07 -0.03 -0.04 2.03 1.62 1xaxA5 MET 141 HG2 -0.02 -0.04 -0.02 -0.04 2.63 2.50 1xaxA5 MET 141 HG3 -0.35 -0.06 -0.00 -0.04 2.56 2.11 1xaxA5 MET 141 HE3 0.17 0.03 -0.43 -0.04 2.10 1.83 1xaxA5 GLN 142 H -0.24 0.28 0.12 -0.55 8.47 8.07 1xaxA5 GLN 142 HA -0.22 -0.00 0.70 -0.75 4.36 4.09 1xaxA5 GLN 142 HB2 -0.12 -0.12 0.18 -0.04 2.15 2.05 1xaxA5 GLN 142 HB3 -0.12 0.20 0.15 -0.04 2.02 2.20 1xaxA5 GLN 142 HG2 -0.08 0.04 -0.05 -0.04 2.40 2.26 1xaxA5 GLN 142 HG3 -0.08 -0.06 0.05 -0.04 2.39 2.26 1xaxA5 GLN 142 HE21 -0.05 -0.03 -0.02 -0.04 6.97 6.83 1xaxA5 GLN 142 HE22 -0.07 0.09 -0.04 -0.04 7.69 7.63 1xaxA5 GLY 143 H -0.21 0.60 0.21 -0.55 8.43 8.49 1xaxA5 GLY 143 HA2 -0.12 -0.06 0.36 -0.51 4.01 3.68 1xaxA5 GLY 143 HA3 -0.17 0.32 0.42 -0.51 4.01 4.07 1xaxA5 LEU 144 H -0.37 -0.05 -0.93 -0.55 8.37 6.47 1xaxA5 LEU 144 HA -0.05 0.16 0.88 -0.75 4.35 4.59 1xaxA5 LEU 144 HB2 -0.10 0.01 -0.18 -0.04 1.64 1.33 1xaxA5 LEU 144 HB3 0.12 -0.08 0.00 -0.04 1.64 1.65 1xaxA5 LEU 144 HG -0.34 0.04 -0.33 -0.04 1.64 0.97 1xaxA5 LEU 144 HD13 -0.39 -0.03 -0.07 -0.04 0.93 0.40 1xaxA5 LEU 144 HD23 -1.48 -0.01 -0.05 -0.04 0.89 -0.69 1xaxA5 GLY 145 H -0.37 -0.02 -0.29 -0.55 8.43 7.21 1xaxA5 GLY 145 HA2 -0.12 -0.08 0.47 -0.51 4.01 3.77 1xaxA5 GLY 145 HA3 0.00 0.09 0.54 -0.51 4.01 4.13 1xaxA5 PHE 146 H -0.10 0.19 0.10 -0.55 8.34 7.98 1xaxA5 PHE 146 HA 0.06 0.23 0.69 -0.75 4.62 4.86 1xaxA5 PHE 146 HB2 -0.17 -0.00 0.08 -0.04 3.15 3.02 1xaxA5 PHE 146 HB3 0.12 -0.05 0.02 -0.04 3.06 3.12 1xaxA5 PHE 146 HD2 -0.19 0.08 -0.34 -0.04 7.28 6.78 1xaxA5 PHE 146 HE2 0.13 -0.06 -0.23 -0.04 7.38 7.17 1xaxA5 PHE 146 HZ -0.06 -0.05 -0.04 -0.04 7.32 7.13