============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. TYR 6 0.840 27.554 34.091 20.884 -99.200 -91.000 TYR 12 0.840 28.485 32.783 8.789 -99.200 -91.000 HIS 31 0.900 11.748 34.778 15.974 -99.200 -91.000 PHE 39 1.000 15.794 29.223 7.428 -99.200 -91.000 PHE 57 1.000 21.752 18.560 4.714 -99.200 -91.000 HIS 58 0.900 19.493 24.232 -0.885 -99.200 -91.000 PHE 59 1.000 17.245 21.808 7.319 -99.200 -91.000 PHE 63 1.000 9.766 29.344 6.742 -99.200 -91.000 TRP 79 1.040 20.205 23.614 -7.235 -99.200 -91.000 TRP6 79 1.020 21.103 23.430 -5.057 -99.200 -91.000 TYR 86 0.840 5.912 16.781 0.597 -99.200 -91.000 PHE 90 1.000 13.108 25.058 10.328 -99.200 -91.000 PHE 96 1.000 15.709 28.866 12.973 -99.200 -91.000 PHE 106 1.000 25.361 16.101 5.884 -99.200 -91.000 HIS 114 0.900 14.654 12.157 12.533 -99.200 -91.000 TYR 118 0.840 20.614 15.194 1.236 -99.200 -91.000 HIS 120 0.900 27.111 12.266 4.636 -99.200 -91.000 TYR 133 0.840 24.256 31.523 1.051 -99.200 -91.000 HIS 139 0.900 18.005 34.439 17.651 -99.200 -91.000 PHE 143 1.000 30.592 24.918 13.123 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yxsA1 LEU 15 HA 0.03 -0.01 0.16 -0.75 4.35 3.77 2yxsA1 LEU 15 HB2 -0.01 -0.03 -0.07 -0.04 1.64 1.49 2yxsA1 LEU 15 HB3 -0.00 -0.07 0.01 -0.04 1.64 1.55 2yxsA1 LEU 15 HG 0.00 -0.01 -0.05 -0.04 1.64 1.55 2yxsA1 LEU 15 HD13 -0.05 -0.02 -0.10 -0.04 0.93 0.72 2yxsA1 LEU 15 HD23 -0.00 -0.00 -0.18 -0.04 0.89 0.66 2yxsA1 GLN 16 H 0.07 0.58 0.32 -0.55 8.47 8.90 2yxsA1 GLN 16 HA 0.05 0.14 0.99 -0.75 4.36 4.78 2yxsA1 GLN 16 HB2 0.05 -0.01 0.02 -0.04 2.15 2.17 2yxsA1 GLN 16 HB3 0.09 0.11 0.14 -0.04 2.02 2.31 2yxsA1 GLN 16 HG2 0.05 0.01 -0.08 -0.04 2.40 2.34 2yxsA1 GLN 16 HG3 0.04 -0.03 0.11 -0.04 2.39 2.47 2yxsA1 GLN 16 HE21 0.02 -0.01 -0.00 -0.04 6.97 6.93 2yxsA1 GLN 16 HE22 0.02 0.00 0.02 -0.04 7.69 7.70 2yxsA1 ASN 17 H 0.05 0.13 0.19 -0.55 8.53 8.35 2yxsA1 ASN 17 HA 0.05 0.03 0.37 -0.75 4.76 4.45 2yxsA1 ASN 17 HB2 0.17 0.13 0.06 -0.04 2.88 3.21 2yxsA1 ASN 17 HB3 0.05 0.04 0.19 -0.04 2.79 3.02 2yxsA1 ASN 17 HD21 -0.00 -0.00 0.02 -0.04 7.03 7.00 2yxsA1 ASN 17 HD22 0.01 0.04 0.07 -0.04 7.74 7.82 2yxsA1 ILE 18 H 0.01 0.00 -0.12 -0.55 8.25 7.59 2yxsA1 ILE 18 HA -0.10 0.39 0.66 -0.75 4.18 4.38 2yxsA1 ILE 18 HB -0.16 -0.06 0.02 -0.04 1.89 1.65 2yxsA1 ILE 18 HG12 -0.08 -0.01 -0.14 -0.04 1.49 1.22 2yxsA1 ILE 18 HG13 -0.01 -0.08 -0.32 -0.04 1.21 0.76 2yxsA1 ILE 18 HG23 -0.78 -0.01 -0.21 -0.04 0.93 -0.11 2yxsA1 ILE 18 HD13 0.01 0.02 -0.08 -0.04 0.88 0.79 2yxsA1 ILE 19 H -0.24 0.61 0.43 -0.55 8.25 8.50 2yxsA1 ILE 19 HA -0.10 0.13 0.90 -0.75 4.18 4.36 2yxsA1 ILE 19 HB -0.20 -0.09 0.16 -0.04 1.89 1.73 2yxsA1 ILE 19 HG12 0.05 0.17 -0.08 -0.04 1.49 1.59 2yxsA1 ILE 19 HG13 0.08 -0.04 -0.03 -0.04 1.21 1.18 2yxsA1 ILE 19 HG23 -0.14 0.00 -0.14 -0.04 0.93 0.61 2yxsA1 ILE 19 HD13 0.06 0.03 -0.10 -0.04 0.88 0.83 2yxsA1 TYR 20 H 0.02 0.17 0.12 -0.55 8.29 8.05 2yxsA1 TYR 20 HA -0.04 0.28 1.08 -0.75 4.56 5.13 2yxsA1 TYR 20 HB2 -0.02 -0.03 0.09 -0.04 3.06 3.06 2yxsA1 TYR 20 HB3 -0.03 0.03 0.04 -0.04 2.98 2.99 2yxsA1 TYR 20 HD2 -0.01 0.08 0.01 -0.04 7.15 7.19 2yxsA1 TYR 20 HE2 -0.01 -0.01 -0.06 -0.04 6.85 6.73 2yxsA1 ASN 21 H 0.11 0.62 0.24 -0.55 8.53 8.94 2yxsA1 ASN 21 HA 0.03 0.31 0.46 -0.75 4.76 4.81 2yxsA1 ASN 21 HB2 0.03 -0.05 0.09 -0.04 2.88 2.91 2yxsA1 ASN 21 HB3 0.04 0.00 -0.06 -0.04 2.79 2.73 2yxsA1 ASN 21 HD21 -0.00 -0.05 0.02 -0.04 7.03 6.96 2yxsA1 ASN 21 HD22 0.01 -0.02 0.04 -0.04 7.74 7.73 2yxsA1 PRO 22 HA 0.01 0.06 0.49 -0.51 4.44 4.48 2yxsA1 PRO 22 HB2 -0.22 0.06 -0.11 -0.04 2.28 1.97 2yxsA1 PRO 22 HB3 -0.30 -0.01 -0.09 -0.04 2.02 1.58 2yxsA1 PRO 22 HG2 -0.18 -0.02 -0.11 -0.04 2.03 1.68 2yxsA1 PRO 22 HG3 -0.41 -0.01 -0.19 -0.04 2.03 1.38 2yxsA1 PRO 22 HD2 -0.07 0.29 -0.16 -0.04 3.68 3.70 2yxsA1 PRO 22 HD3 -0.13 0.05 -0.59 -0.04 3.65 2.94 2yxsA1 VAL 23 H 0.08 0.08 0.15 -0.55 8.24 8.01 2yxsA1 VAL 23 HA 0.04 0.07 0.60 -0.75 4.13 4.08 2yxsA1 VAL 23 HB 0.07 -0.03 0.13 -0.04 2.12 2.25 2yxsA1 VAL 23 HG13 0.05 0.00 -0.17 -0.04 0.97 0.81 2yxsA1 VAL 23 HG23 0.04 -0.00 0.05 -0.04 0.95 1.00 2yxsA1 ILE 24 H 0.04 0.15 0.19 -0.55 8.25 8.08 2yxsA1 ILE 24 HA 0.07 0.04 0.58 -0.75 4.18 4.11 2yxsA1 ILE 24 HB 0.03 -0.01 0.19 -0.04 1.89 2.07 2yxsA1 ILE 24 HG12 -0.01 0.05 -0.08 -0.04 1.49 1.41 2yxsA1 ILE 24 HG13 0.02 -0.01 -0.11 -0.04 1.21 1.06 2yxsA1 ILE 24 HG23 0.06 0.05 -0.04 -0.04 0.93 0.97 2yxsA1 ILE 24 HD13 -0.01 -0.05 -0.15 -0.04 0.88 0.62 2yxsA1 PRO 25 HA 0.05 0.17 0.59 -0.51 4.44 4.74 2yxsA1 PRO 25 HB2 0.14 0.01 0.04 -0.04 2.28 2.43 2yxsA1 PRO 25 HB3 0.37 0.00 0.08 -0.04 2.02 2.43 2yxsA1 PRO 25 HG2 0.13 0.01 0.11 -0.04 2.03 2.23 2yxsA1 PRO 25 HG3 0.17 -0.05 0.13 -0.04 2.03 2.24 2yxsA1 PRO 25 HD2 0.08 0.05 0.17 -0.04 3.68 3.94 2yxsA1 PRO 25 HD3 0.08 0.15 0.55 -0.04 3.65 4.38 2yxsA1 TYR 26 H -0.09 0.60 0.41 -0.55 8.29 8.66 2yxsA1 TYR 26 HA -0.04 0.24 1.09 -0.75 4.56 5.10 2yxsA1 TYR 26 HB2 -0.05 0.17 -0.10 -0.04 3.06 3.04 2yxsA1 TYR 26 HB3 -0.11 -0.09 0.15 -0.04 2.98 2.88 2yxsA1 TYR 26 HD2 -0.03 -0.02 -0.12 -0.04 7.15 6.94 2yxsA1 TYR 26 HE2 0.03 -0.00 -0.09 -0.04 6.85 6.74 2yxsA1 VAL 27 H -0.56 0.26 0.13 -0.55 8.24 7.53 2yxsA1 VAL 27 HA -0.36 0.32 0.99 -0.75 4.13 4.32 2yxsA1 VAL 27 HB -0.13 -0.02 0.12 -0.04 2.12 2.05 2yxsA1 VAL 27 HG13 -0.05 -0.01 -0.16 -0.04 0.97 0.71 2yxsA1 VAL 27 HG23 0.02 -0.01 -0.25 -0.04 0.95 0.67 2yxsA1 GLY 28 H -0.37 0.62 0.27 -0.55 8.43 8.40 2yxsA1 GLY 28 HA2 -0.17 0.12 0.92 -0.51 4.01 4.38 2yxsA1 GLY 28 HA3 -0.16 0.06 0.29 -0.51 4.01 3.69 2yxsA1 THR 29 H -0.03 0.10 0.16 -0.55 8.28 7.97 2yxsA1 THR 29 HA -0.02 0.16 0.66 -0.75 4.39 4.43 2yxsA1 THR 29 HB -0.02 -0.04 0.08 -0.04 4.32 4.30 2yxsA1 THR 29 HG23 -0.03 0.07 -0.04 -0.04 1.22 1.18 2yxsA1 ILE 30 H -0.04 0.54 0.12 -0.55 8.25 8.32 2yxsA1 ILE 30 HA -0.30 0.14 0.58 -0.75 4.18 3.85 2yxsA1 ILE 30 HB -0.07 -0.00 -0.08 -0.04 1.89 1.69 2yxsA1 ILE 30 HG12 0.11 0.04 -0.14 -0.04 1.49 1.46 2yxsA1 ILE 30 HG13 0.05 -0.10 -0.29 -0.04 1.21 0.84 2yxsA1 ILE 30 HG23 -0.51 -0.03 -0.11 -0.04 0.93 0.24 2yxsA1 ILE 30 HD13 0.16 -0.00 -0.25 -0.04 0.88 0.75 2yxsA1 PRO 31 HA -0.11 0.04 0.39 -0.51 4.44 4.25 2yxsA1 PRO 31 HB2 -0.22 -0.03 0.03 -0.04 2.28 2.02 2yxsA1 PRO 31 HB3 -0.10 -0.03 0.05 -0.04 2.02 1.90 2yxsA1 PRO 31 HG2 -0.23 0.07 0.07 -0.04 2.03 1.90 2yxsA1 PRO 31 HG3 -0.14 0.05 0.08 -0.04 2.03 1.98 2yxsA1 PRO 31 HD2 -1.27 0.07 0.16 -0.04 3.68 2.59 2yxsA1 PRO 31 HD3 -0.49 0.24 0.27 -0.04 3.65 3.63 2yxsA1 ASP 32 H -0.22 0.15 -0.14 -0.55 8.40 7.64 2yxsA1 ASP 32 HA -0.05 0.20 0.92 -0.75 4.63 4.94 2yxsA1 ASP 32 HB2 -0.04 -0.02 -0.06 -0.04 2.71 2.55 2yxsA1 ASP 32 HB3 -0.02 0.02 0.07 -0.04 2.70 2.74 2yxsA1 GLN 33 H -0.02 0.07 0.14 -0.55 8.47 8.11 2yxsA1 GLN 33 HA -0.00 0.18 0.45 -0.75 4.36 4.23 2yxsA1 GLN 33 HB2 -0.00 -0.07 0.11 -0.04 2.15 2.14 2yxsA1 GLN 33 HB3 -0.00 0.01 -0.01 -0.04 2.02 1.98 2yxsA1 GLN 33 HG2 -0.01 -0.01 0.08 -0.04 2.40 2.42 2yxsA1 GLN 33 HG3 -0.01 -0.04 0.06 -0.04 2.39 2.36 2yxsA1 GLN 33 HE21 -0.00 0.06 0.03 -0.04 6.97 7.02 2yxsA1 GLN 33 HE22 -0.01 -0.06 0.02 -0.04 7.69 7.60 2yxsA1 LEU 34 H 0.03 0.24 0.09 -0.55 8.37 8.18 2yxsA1 LEU 34 HA 0.07 0.12 0.51 -0.75 4.35 4.30 2yxsA1 LEU 34 HB2 0.09 -0.00 0.15 -0.04 1.64 1.84 2yxsA1 LEU 34 HB3 0.14 0.04 0.07 -0.04 1.64 1.85 2yxsA1 LEU 34 HG 0.10 0.07 0.02 -0.04 1.64 1.79 2yxsA1 LEU 34 HD13 0.24 -0.02 -0.03 -0.04 0.93 1.09 2yxsA1 LEU 34 HD23 0.19 0.01 -0.14 -0.04 0.89 0.91 2yxsA1 ASP 35 H 0.02 0.37 -0.07 -0.55 8.40 8.18 2yxsA1 ASP 35 HA -0.01 0.04 0.41 -0.75 4.63 4.32 2yxsA1 ASP 35 HB2 0.01 -0.01 0.04 -0.04 2.71 2.72 2yxsA1 ASP 35 HB3 0.00 0.03 0.06 -0.04 2.70 2.74 2yxsA1 PRO 36 HA 0.01 0.40 0.41 -0.51 4.44 4.75 2yxsA1 PRO 36 HB2 0.00 -0.01 0.11 -0.04 2.28 2.34 2yxsA1 PRO 36 HB3 0.00 -0.14 0.10 -0.04 2.02 1.94 2yxsA1 PRO 36 HG2 -0.01 -0.02 0.08 -0.04 2.03 2.04 2yxsA1 PRO 36 HG3 -0.02 0.10 -0.04 -0.04 2.03 2.03 2yxsA1 PRO 36 HD2 -0.01 0.05 0.16 -0.04 3.68 3.84 2yxsA1 PRO 36 HD3 -0.02 0.11 0.20 -0.04 3.65 3.89 2yxsA1 GLY 37 H 0.03 0.87 0.40 -0.55 8.43 9.18 2yxsA1 GLY 37 HA2 0.03 -0.08 0.33 -0.51 4.01 3.78 2yxsA1 GLY 37 HA3 0.02 0.06 0.79 -0.51 4.01 4.38 2yxsA1 THR 38 H 0.05 0.45 -0.03 -0.55 8.28 8.20 2yxsA1 THR 38 HA 0.07 0.09 0.51 -0.75 4.39 4.31 2yxsA1 THR 38 HB 0.10 -0.00 0.05 -0.04 4.32 4.42 2yxsA1 THR 38 HG23 0.15 -0.03 -0.17 -0.04 1.22 1.14 2yxsA1 LEU 39 H 0.09 0.58 0.41 -0.55 8.37 8.90 2yxsA1 LEU 39 HA 0.06 0.45 1.07 -0.75 4.35 5.18 2yxsA1 LEU 39 HB2 0.03 -0.12 0.11 -0.04 1.64 1.63 2yxsA1 LEU 39 HB3 0.02 -0.08 -0.04 -0.04 1.64 1.49 2yxsA1 LEU 39 HG 0.04 0.21 -0.18 -0.04 1.64 1.68 2yxsA1 LEU 39 HD13 0.02 -0.04 -0.08 -0.04 0.93 0.80 2yxsA1 LEU 39 HD23 0.04 0.03 -0.23 -0.04 0.89 0.68 2yxsA1 ILE 40 H 0.02 0.62 0.25 -0.55 8.25 8.60 2yxsA1 ILE 40 HA -0.27 0.24 1.02 -0.75 4.18 4.42 2yxsA1 ILE 40 HB -0.01 -0.10 0.19 -0.04 1.89 1.94 2yxsA1 ILE 40 HG12 0.25 0.03 -0.10 -0.04 1.49 1.63 2yxsA1 ILE 40 HG13 0.15 0.07 -0.28 -0.04 1.21 1.11 2yxsA1 ILE 40 HG23 -0.23 -0.01 -0.11 -0.04 0.93 0.54 2yxsA1 ILE 40 HD13 0.20 -0.02 -0.08 -0.04 0.88 0.94 2yxsA1 VAL 41 H -0.25 0.71 0.26 -0.55 8.24 8.41 2yxsA1 VAL 41 HA -0.06 0.35 1.13 -0.75 4.13 4.79 2yxsA1 VAL 41 HB -0.10 -0.06 0.09 -0.04 2.12 2.01 2yxsA1 VAL 41 HG13 -0.03 -0.01 -0.17 -0.04 0.97 0.72 2yxsA1 VAL 41 HG23 -0.04 0.00 -0.18 -0.04 0.95 0.69 2yxsA1 ILE 42 H -0.01 0.68 0.36 -0.55 8.25 8.73 2yxsA1 ILE 42 HA -0.08 0.35 1.19 -0.75 4.18 4.89 2yxsA1 ILE 42 HB 0.07 -0.07 0.14 -0.04 1.89 1.99 2yxsA1 ILE 42 HG12 -0.11 0.05 -0.08 -0.04 1.49 1.31 2yxsA1 ILE 42 HG13 -0.11 -0.07 -0.51 -0.04 1.21 0.48 2yxsA1 ILE 42 HG23 0.06 0.00 -0.15 -0.04 0.93 0.80 2yxsA1 ILE 42 HD13 -0.02 -0.01 -0.10 -0.04 0.88 0.71 2yxsA1 CYS 43 H -0.07 0.57 0.35 -0.55 8.50 8.81 2yxsA1 CYS 43 HA -0.10 0.25 1.12 -0.75 4.58 5.10 2yxsA1 CYS 43 HB2 -0.03 -0.07 0.19 -0.04 2.97 3.01 2yxsA1 CYS 43 HB3 -0.07 0.05 0.13 -0.04 2.97 3.03 2yxsA1 GLY 44 H -0.95 0.59 0.41 -0.55 8.43 7.92 2yxsA1 GLY 44 HA2 -1.22 -0.07 0.72 -0.51 4.01 2.93 2yxsA1 GLY 44 HA3 -0.90 0.13 0.49 -0.51 4.01 3.22 2yxsA1 HIS 45 H -0.45 0.71 0.39 -0.55 8.41 8.52 2yxsA1 HIS 45 HA -0.25 0.20 0.82 -0.75 4.63 4.65 2yxsA1 HIS 45 HB2 -0.10 -0.01 -0.25 -0.04 3.26 2.87 2yxsA1 HIS 45 HB3 -0.05 -0.04 -0.07 -0.04 3.20 3.00 2yxsA1 HIS 45 HD2 -0.01 -0.02 -0.44 -0.04 6.97 6.45 2yxsA1 HIS 45 HE1 0.02 0.05 -0.17 -0.04 7.75 7.60 2yxsA1 VAL 46 H -0.32 0.50 0.18 -0.55 8.24 8.04 2yxsA1 VAL 46 HA -0.03 0.18 0.84 -0.75 4.13 4.37 2yxsA1 VAL 46 HB -0.12 0.01 0.23 -0.04 2.12 2.20 2yxsA1 VAL 46 HG13 -0.60 0.04 -0.17 -0.04 0.97 0.20 2yxsA1 VAL 46 HG23 0.32 0.01 -0.12 -0.04 0.95 1.12 2yxsA1 PRO 47 HA 0.06 0.04 0.39 -0.51 4.44 4.41 2yxsA1 PRO 47 HB2 -0.02 0.04 -0.10 -0.04 2.28 2.16 2yxsA1 PRO 47 HB3 0.00 0.03 0.03 -0.04 2.02 2.04 2yxsA1 PRO 47 HG2 -0.01 -0.00 -0.25 -0.04 2.03 1.73 2yxsA1 PRO 47 HG3 0.01 0.05 -0.09 -0.04 2.03 1.95 2yxsA1 PRO 47 HD2 -0.07 0.29 0.03 -0.04 3.68 3.89 2yxsA1 PRO 47 HD3 -0.04 0.23 0.37 -0.04 3.65 4.17 2yxsA1 SER 48 H 0.01 0.11 0.14 -0.55 8.46 8.18 2yxsA1 SER 48 HA -0.02 0.02 0.42 -0.75 4.49 4.16 2yxsA1 SER 48 HB2 -0.00 0.01 0.09 -0.04 3.95 4.01 2yxsA1 SER 48 HB3 0.00 0.03 0.03 -0.04 3.93 3.96 2yxsA1 ASP 49 H -0.04 0.12 0.17 -0.55 8.40 8.11 2yxsA1 ASP 49 HA -0.02 0.04 0.32 -0.75 4.63 4.21 2yxsA1 ASP 49 HB2 -0.01 -0.08 -0.19 -0.04 2.71 2.40 2yxsA1 ASP 49 HB3 -0.01 0.13 0.02 -0.04 2.70 2.80 2yxsA1 ALA 50 H -0.13 0.31 -0.38 -0.55 8.40 7.65 2yxsA1 ALA 50 HA -0.03 -0.02 0.34 -0.75 4.34 3.88 2yxsA1 ALA 50 HB3 -0.23 0.01 -0.01 -0.04 1.41 1.13 2yxsA1 ASP 51 H 0.05 0.06 0.25 -0.55 8.40 8.21 2yxsA1 ASP 51 HA 0.10 0.13 0.80 -0.75 4.63 4.91 2yxsA1 ASP 51 HB2 0.04 -0.03 0.09 -0.04 2.71 2.77 2yxsA1 ASP 51 HB3 0.04 0.06 0.12 -0.04 2.70 2.88 2yxsA1 ARG 52 H 0.13 0.12 0.25 -0.55 8.46 8.42 2yxsA1 ARG 52 HA 0.25 0.20 0.44 -0.75 4.34 4.48 2yxsA1 ARG 52 HB2 -0.14 0.16 0.11 -0.04 1.90 1.99 2yxsA1 ARG 52 HB3 -0.06 0.07 0.15 -0.04 1.80 1.93 2yxsA1 ARG 52 HG2 0.02 -0.14 -0.25 -0.04 1.67 1.25 2yxsA1 ARG 52 HG3 0.02 -0.04 -0.21 -0.04 1.67 1.39 2yxsA1 ARG 52 HD2 -0.09 0.03 -0.10 -0.04 3.22 3.02 2yxsA1 ARG 52 HD3 -0.03 -0.04 -0.11 -0.04 3.22 3.00 2yxsA1 PHE 53 H -0.30 0.64 0.30 -0.55 8.34 8.43 2yxsA1 PHE 53 HA 0.03 0.02 0.69 -0.75 4.62 4.61 2yxsA1 PHE 53 HB2 0.02 0.09 -0.10 -0.04 3.15 3.12 2yxsA1 PHE 53 HB3 0.03 0.09 -0.45 -0.04 3.06 2.69 2yxsA1 PHE 53 HD2 0.04 0.04 -0.26 -0.04 7.28 7.05 2yxsA1 PHE 53 HE2 -0.19 -0.02 -0.18 -0.04 7.38 6.94 2yxsA1 PHE 53 HZ -1.18 -0.04 -0.16 -0.04 7.32 5.90 2yxsA1 GLN 54 H 0.28 0.73 0.38 -0.55 8.47 9.32 2yxsA1 GLN 54 HA -0.27 0.34 0.92 -0.75 4.36 4.60 2yxsA1 GLN 54 HB2 -0.19 0.01 -0.11 -0.04 2.15 1.82 2yxsA1 GLN 54 HB3 -0.11 0.00 -0.30 -0.04 2.02 1.58 2yxsA1 GLN 54 HG2 0.32 -0.06 -0.01 -0.04 2.40 2.61 2yxsA1 GLN 54 HG3 0.39 -0.00 -0.31 -0.04 2.39 2.42 2yxsA1 GLN 54 HE21 0.15 0.00 -0.17 -0.04 6.97 6.91 2yxsA1 GLN 54 HE22 0.31 0.00 -0.20 -0.04 7.69 7.76 2yxsA1 VAL 55 H -0.07 0.69 0.34 -0.55 8.24 8.65 2yxsA1 VAL 55 HA 0.09 0.27 1.05 -0.75 4.13 4.79 2yxsA1 VAL 55 HB 0.04 -0.04 0.21 -0.04 2.12 2.28 2yxsA1 VAL 55 HG13 -0.00 -0.00 -0.13 -0.04 0.97 0.80 2yxsA1 VAL 55 HG23 0.18 -0.01 -0.11 -0.04 0.95 0.97 2yxsA1 ASP 56 H 0.11 0.90 0.37 -0.55 8.40 9.23 2yxsA1 ASP 56 HA 0.05 0.37 1.26 -0.75 4.63 5.55 2yxsA1 ASP 56 HB2 0.32 -0.03 0.05 -0.04 2.71 3.01 2yxsA1 ASP 56 HB3 0.21 -0.00 -0.12 -0.04 2.70 2.74 2yxsA1 LEU 57 H 0.08 0.63 0.31 -0.55 8.37 8.84 2yxsA1 LEU 57 HA 0.12 0.21 0.90 -0.75 4.35 4.83 2yxsA1 LEU 57 HB2 0.16 -0.15 0.27 -0.04 1.64 1.88 2yxsA1 LEU 57 HB3 0.17 0.05 0.10 -0.04 1.64 1.91 2yxsA1 LEU 57 HG 0.06 0.04 -0.03 -0.04 1.64 1.68 2yxsA1 LEU 57 HD13 -0.06 0.00 -0.03 -0.04 0.93 0.79 2yxsA1 LEU 57 HD23 0.12 0.02 -0.11 -0.04 0.89 0.88 2yxsA1 GLN 58 H 0.10 0.81 0.33 -0.55 8.47 9.17 2yxsA1 GLN 58 HA 0.09 0.10 1.07 -0.75 4.36 4.87 2yxsA1 GLN 58 HB2 0.07 -0.02 -0.05 -0.04 2.15 2.11 2yxsA1 GLN 58 HB3 0.05 0.12 -0.08 -0.04 2.02 2.07 2yxsA1 GLN 58 HG2 0.09 0.04 -0.25 -0.04 2.40 2.24 2yxsA1 GLN 58 HG3 0.13 -0.14 -0.43 -0.04 2.39 1.92 2yxsA1 GLN 58 HE21 0.12 -0.06 -0.12 -0.04 6.97 6.88 2yxsA1 GLN 58 HE22 0.06 0.28 -0.07 -0.04 7.69 7.92 2yxsA1 ASN 59 H 0.04 0.62 0.15 -0.55 8.53 8.79 2yxsA1 ASN 59 HA 0.04 0.25 0.94 -0.75 4.76 5.24 2yxsA1 ASN 59 HB2 0.04 -0.02 0.02 -0.04 2.88 2.88 2yxsA1 ASN 59 HB3 0.02 -0.12 0.28 -0.04 2.79 2.92 2yxsA1 ASN 59 HD21 0.01 -0.03 0.04 -0.04 7.03 7.01 2yxsA1 ASN 59 HD22 0.02 -0.06 0.04 -0.04 7.74 7.69 2yxsA1 GLY 60 H 0.02 0.10 -0.07 -0.55 8.43 7.94 2yxsA1 GLY 60 HA2 0.01 0.04 0.27 -0.51 4.01 3.82 2yxsA1 GLY 60 HA3 0.00 0.12 0.65 -0.51 4.01 4.28 2yxsA1 SER 61 H 0.00 0.12 0.07 -0.55 8.46 8.10 2yxsA1 SER 61 HA 0.02 0.26 0.76 -0.75 4.49 4.79 2yxsA1 SER 61 HB2 0.00 0.04 0.07 -0.04 3.95 4.02 2yxsA1 SER 61 HB3 -0.00 0.02 -0.17 -0.04 3.93 3.74 2yxsA1 SER 62 H -0.00 0.05 -0.05 -0.55 8.46 7.91 2yxsA1 SER 62 HA -0.01 0.01 0.42 -0.75 4.49 4.16 2yxsA1 SER 62 HB2 -0.01 -0.06 0.06 -0.04 3.95 3.91 2yxsA1 SER 62 HB3 -0.02 0.01 0.01 -0.04 3.93 3.88 2yxsA1 VAL 63 H -0.01 0.06 0.14 -0.55 8.24 7.89 2yxsA1 VAL 63 HA -0.02 0.15 0.71 -0.75 4.13 4.21 2yxsA1 VAL 63 HB -0.01 -0.03 0.07 -0.04 2.12 2.11 2yxsA1 VAL 63 HG13 -0.02 -0.01 -0.11 -0.04 0.97 0.80 2yxsA1 VAL 63 HG23 0.01 0.04 -0.05 -0.04 0.95 0.91 2yxsA1 LYS 64 H -0.02 0.07 -0.12 -0.55 8.42 7.79 2yxsA1 LYS 64 HA -0.03 -0.04 0.37 -0.75 4.32 3.86 2yxsA1 LYS 64 HB2 -0.02 0.08 -0.25 -0.04 1.87 1.63 2yxsA1 LYS 64 HB3 -0.02 -0.02 0.04 -0.04 1.79 1.75 2yxsA1 LYS 64 HG2 -0.02 0.01 -0.15 -0.04 1.46 1.25 2yxsA1 LYS 64 HG3 -0.03 -0.02 -0.01 -0.04 1.46 1.36 2yxsA1 LYS 64 HD2 -0.01 -0.02 -0.04 -0.04 1.69 1.58 2yxsA1 LYS 64 HD3 -0.02 -0.00 -0.04 -0.04 1.68 1.58 2yxsA1 LYS 64 HE2 -0.02 0.01 -0.01 -0.04 2.99 2.92 2yxsA1 LYS 64 HE3 -0.02 0.03 -0.08 -0.04 2.99 2.88 2yxsA1 PRO 65 HA -0.04 0.06 0.25 -0.51 4.44 4.20 2yxsA1 PRO 65 HB2 -0.05 0.08 -0.15 -0.04 2.28 2.13 2yxsA1 PRO 65 HB3 -0.03 0.04 0.02 -0.04 2.02 2.00 2yxsA1 PRO 65 HG2 -0.03 -0.00 -0.09 -0.04 2.03 1.87 2yxsA1 PRO 65 HG3 -0.02 0.04 0.01 -0.04 2.03 2.01 2yxsA1 PRO 65 HD2 -0.02 0.11 0.31 -0.04 3.68 4.04 2yxsA1 PRO 65 HD3 -0.02 0.09 0.18 -0.04 3.65 3.85 2yxsA1 ARG 66 H -0.07 0.09 -0.06 -0.55 8.46 7.87 2yxsA1 ARG 66 HA -0.06 0.15 0.10 -0.75 4.34 3.79 2yxsA1 ARG 66 HB2 -0.09 0.09 0.05 -0.04 1.90 1.92 2yxsA1 ARG 66 HB3 -0.14 -0.13 0.01 -0.04 1.80 1.50 2yxsA1 ARG 66 HG2 -0.14 0.21 -0.33 -0.04 1.67 1.37 2yxsA1 ARG 66 HG3 -0.09 0.04 -0.02 -0.04 1.67 1.56 2yxsA1 ARG 66 HD2 -0.11 0.00 -0.05 -0.04 3.22 3.02 2yxsA1 ARG 66 HD3 -0.22 -0.08 -0.11 -0.04 3.22 2.77 2yxsA1 ALA 67 H -0.04 0.64 0.09 -0.55 8.40 8.55 2yxsA1 ALA 67 HA -0.03 -0.04 0.30 -0.75 4.34 3.82 2yxsA1 ALA 67 HB3 -0.00 -0.03 -0.17 -0.04 1.41 1.17 2yxsA1 ASP 68 H -0.03 0.10 0.19 -0.55 8.40 8.12 2yxsA1 ASP 68 HA -0.11 0.06 0.40 -0.75 4.63 4.23 2yxsA1 ASP 68 HB2 0.00 -0.04 0.13 -0.04 2.71 2.76 2yxsA1 ASP 68 HB3 -0.01 0.13 0.09 -0.04 2.70 2.87 2yxsA1 VAL 69 H -0.08 0.39 0.24 -0.55 8.24 8.23 2yxsA1 VAL 69 HA 0.08 0.20 0.82 -0.75 4.13 4.48 2yxsA1 VAL 69 HB 0.01 -0.19 0.10 -0.04 2.12 2.00 2yxsA1 VAL 69 HG13 0.23 -0.02 -0.35 -0.04 0.97 0.79 2yxsA1 VAL 69 HG23 -0.01 0.05 -0.22 -0.04 0.95 0.73 2yxsA1 ALA 70 H 0.15 0.43 0.18 -0.55 8.40 8.61 2yxsA1 ALA 70 HA 0.23 -0.02 0.44 -0.75 4.34 4.23 2yxsA1 ALA 70 HB3 0.26 0.02 0.01 -0.04 1.41 1.66 2yxsA1 PHE 71 H 0.24 0.30 0.02 -0.55 8.34 8.34 2yxsA1 PHE 71 HA -0.04 0.24 0.84 -0.75 4.62 4.91 2yxsA1 PHE 71 HB2 -0.23 0.04 -0.19 -0.04 3.15 2.73 2yxsA1 PHE 71 HB3 -0.38 -0.07 0.11 -0.04 3.06 2.68 2yxsA1 PHE 71 HD2 -0.76 0.03 -0.02 -0.04 7.28 6.49 2yxsA1 PHE 71 HE2 -0.48 -0.01 -0.11 -0.04 7.38 6.74 2yxsA1 PHE 71 HZ 0.03 -0.02 -0.18 -0.04 7.32 7.11 2yxsA1 HIS 72 H -0.07 0.57 0.25 -0.55 8.41 8.61 2yxsA1 HIS 72 HA -0.16 0.15 0.83 -0.75 4.63 4.70 2yxsA1 HIS 72 HB2 0.30 -0.04 -0.12 -0.04 3.26 3.36 2yxsA1 HIS 72 HB3 -0.01 -0.04 0.10 -0.04 3.20 3.21 2yxsA1 HIS 72 HD2 -0.47 -0.09 -0.22 -0.04 6.97 6.14 2yxsA1 HIS 72 HE1 -0.17 -0.01 -0.20 -0.04 7.75 7.34 2yxsA1 PHE 73 H -0.42 0.74 0.28 -0.55 8.34 8.38 2yxsA1 PHE 73 HA -0.69 0.12 0.81 -0.75 4.62 4.11 2yxsA1 PHE 73 HB2 -0.96 -0.01 -0.01 -0.04 3.15 2.13 2yxsA1 PHE 73 HB3 -0.44 -0.03 0.27 -0.04 3.06 2.82 2yxsA1 PHE 73 HD2 -0.22 -0.01 -0.09 -0.04 7.28 6.92 2yxsA1 PHE 73 HE2 0.03 -0.01 -0.13 -0.04 7.38 7.23 2yxsA1 PHE 73 HZ 0.15 -0.00 -0.14 -0.04 7.32 7.29 2yxsA1 ASN 74 H -0.84 0.58 0.14 -0.55 8.53 7.87 2yxsA1 ASN 74 HA -0.73 0.36 1.19 -0.75 4.76 4.82 2yxsA1 ASN 74 HB2 -1.12 -0.09 -0.22 -0.04 2.88 1.41 2yxsA1 ASN 74 HB3 -0.68 0.11 0.13 -0.04 2.79 2.30 2yxsA1 ASN 74 HD21 -0.24 -0.14 -0.18 -0.04 7.03 6.43 2yxsA1 ASN 74 HD22 -0.42 0.59 -0.02 -0.04 7.74 7.84 2yxsA1 PRO 75 HA -0.77 0.14 0.77 -0.51 4.44 4.07 2yxsA1 PRO 75 HB2 -1.40 -0.04 0.03 -0.04 2.28 0.83 2yxsA1 PRO 75 HB3 -1.12 0.04 0.03 -0.04 2.02 0.93 2yxsA1 PRO 75 HG2 -1.72 0.01 -0.05 -0.04 2.03 0.22 2yxsA1 PRO 75 HG3 -1.20 -0.01 -0.06 -0.04 2.03 0.73 2yxsA1 PRO 75 HD2 -1.67 0.21 0.15 -0.04 3.68 2.33 2yxsA1 PRO 75 HD3 -1.05 0.13 -0.21 -0.04 3.65 2.48 2yxsA1 ARG 76 H -0.60 0.81 0.47 -0.55 8.46 8.59 2yxsA1 ARG 76 HA -0.32 0.18 1.02 -0.75 4.34 4.46 2yxsA1 ARG 76 HB2 -0.28 -0.06 0.08 -0.04 1.90 1.60 2yxsA1 ARG 76 HB3 -0.18 -0.04 0.09 -0.04 1.80 1.63 2yxsA1 ARG 76 HG2 -0.24 0.02 -0.09 -0.04 1.67 1.32 2yxsA1 ARG 76 HG3 -0.36 0.15 -0.22 -0.04 1.67 1.20 2yxsA1 ARG 76 HD2 -0.21 -0.04 -0.07 -0.04 3.22 2.86 2yxsA1 ARG 76 HD3 -0.15 -0.02 -0.05 -0.04 3.22 2.96 2yxsA1 PHE 77 H 0.08 0.53 0.25 -0.55 8.34 8.64 2yxsA1 PHE 77 HA -0.04 0.22 1.01 -0.75 4.62 5.06 2yxsA1 PHE 77 HB2 -0.02 0.22 -0.02 -0.04 3.15 3.29 2yxsA1 PHE 77 HB3 -0.00 -0.06 0.00 -0.04 3.06 2.96 2yxsA1 PHE 77 HD2 -0.01 0.06 -0.43 -0.04 7.28 6.86 2yxsA1 PHE 77 HE2 0.07 -0.06 -0.36 -0.04 7.38 6.99 2yxsA1 PHE 77 HZ 0.04 -0.02 -0.22 -0.04 7.32 7.08 2yxsA1 LYS 78 H 0.04 0.04 0.13 -0.55 8.42 8.08 2yxsA1 LYS 78 HA 0.05 0.07 0.48 -0.75 4.32 4.17 2yxsA1 LYS 78 HB2 0.00 -0.03 0.09 -0.04 1.87 1.90 2yxsA1 LYS 78 HB3 0.01 -0.02 0.05 -0.04 1.79 1.79 2yxsA1 LYS 78 HG2 0.04 0.04 0.07 -0.04 1.46 1.57 2yxsA1 LYS 78 HG3 0.04 0.02 0.16 -0.04 1.46 1.64 2yxsA1 LYS 78 HD2 0.00 -0.01 0.04 -0.04 1.69 1.68 2yxsA1 LYS 78 HD3 0.01 -0.01 0.03 -0.04 1.68 1.67 2yxsA1 LYS 78 HE2 0.02 0.03 0.03 -0.04 2.99 3.03 2yxsA1 LYS 78 HE3 0.02 -0.02 0.05 -0.04 2.99 3.00 2yxsA1 ARG 79 H 0.03 0.07 0.19 -0.55 8.46 8.19 2yxsA1 ARG 79 HA 0.02 0.01 0.35 -0.75 4.34 3.97 2yxsA1 ARG 79 HB2 0.00 0.20 0.11 -0.04 1.90 2.17 2yxsA1 ARG 79 HB3 0.01 -0.06 0.22 -0.04 1.80 1.93 2yxsA1 ARG 79 HG2 0.01 0.01 0.02 -0.04 1.67 1.67 2yxsA1 ARG 79 HG3 0.00 -0.05 -0.29 -0.04 1.67 1.29 2yxsA1 ARG 79 HD2 0.00 0.01 0.01 -0.04 3.22 3.20 2yxsA1 ARG 79 HD3 0.00 -0.01 -0.02 -0.04 3.22 3.15 2yxsA1 ALA 80 H 0.01 0.06 0.19 -0.55 8.40 8.12 2yxsA1 ALA 80 HA 0.02 0.05 0.50 -0.75 4.34 4.15 2yxsA1 ALA 80 HB3 0.02 -0.01 0.15 -0.04 1.41 1.53 2yxsA1 GLY 81 H -0.01 0.09 -0.33 -0.55 8.43 7.63 2yxsA1 GLY 81 HA2 -0.10 0.04 0.20 -0.51 4.01 3.63 2yxsA1 GLY 81 HA3 -0.05 0.15 0.56 -0.51 4.01 4.16 2yxsA1 CYS 82 H -0.29 0.68 0.38 -0.55 8.50 8.73 2yxsA1 CYS 82 HA -0.18 0.15 0.51 -0.75 4.58 4.30 2yxsA1 CYS 82 HB2 -0.36 -0.01 0.07 -0.04 2.97 2.63 2yxsA1 CYS 82 HB3 -0.14 0.13 -0.21 -0.04 2.97 2.71 2yxsA1 ILE 83 H -0.32 0.53 0.25 -0.55 8.25 8.16 2yxsA1 ILE 83 HA -0.54 0.17 0.90 -0.75 4.18 3.96 2yxsA1 ILE 83 HB -0.29 -0.02 0.12 -0.04 1.89 1.66 2yxsA1 ILE 83 HG12 -0.39 0.02 -0.08 -0.04 1.49 1.01 2yxsA1 ILE 83 HG13 -0.20 -0.03 -0.37 -0.04 1.21 0.57 2yxsA1 ILE 83 HG23 -0.88 -0.01 -0.29 -0.04 0.93 -0.29 2yxsA1 ILE 83 HD13 0.01 -0.00 -0.09 -0.04 0.88 0.76 2yxsA1 VAL 84 H -0.49 0.66 0.18 -0.55 8.24 8.05 2yxsA1 VAL 84 HA -0.26 0.15 0.93 -0.75 4.13 4.19 2yxsA1 VAL 84 HB -0.32 0.04 0.10 -0.04 2.12 1.89 2yxsA1 VAL 84 HG13 -0.20 -0.02 -0.20 -0.04 0.97 0.52 2yxsA1 VAL 84 HG23 -0.26 -0.01 -0.11 -0.04 0.95 0.54 2yxsA1 CYS 85 H -0.12 0.58 0.34 -0.55 8.50 8.76 2yxsA1 CYS 85 HA -0.31 0.52 1.16 -0.75 4.58 5.19 2yxsA1 CYS 85 HB2 0.12 0.04 0.21 -0.04 2.97 3.30 2yxsA1 CYS 85 HB3 -0.27 -0.01 0.09 -0.04 2.97 2.74 2yxsA1 ASN 86 H -0.05 0.41 0.35 -0.55 8.53 8.69 2yxsA1 ASN 86 HA 0.31 0.20 0.57 -0.75 4.76 5.08 2yxsA1 ASN 86 HB2 -0.08 -0.01 -0.44 -0.04 2.88 2.31 2yxsA1 ASN 86 HB3 -0.03 -0.02 -0.18 -0.04 2.79 2.52 2yxsA1 ASN 86 HD21 0.15 0.56 -0.22 -0.04 7.03 7.47 2yxsA1 ASN 86 HD22 -0.17 -0.07 -0.16 -0.04 7.74 7.31 2yxsA1 THR 87 H 0.43 0.17 0.15 -0.55 8.28 8.48 2yxsA1 THR 87 HA 0.35 0.29 0.79 -0.75 4.39 5.06 2yxsA1 THR 87 HB 0.29 -0.10 0.08 -0.04 4.32 4.54 2yxsA1 THR 87 HG23 0.18 0.01 -0.17 -0.04 1.22 1.20 2yxsA1 LEU 88 H 0.01 0.53 0.22 -0.55 8.37 8.58 2yxsA1 LEU 88 HA -0.42 0.28 0.77 -0.75 4.35 4.22 2yxsA1 LEU 88 HB2 -1.84 0.02 -0.13 -0.04 1.64 -0.34 2yxsA1 LEU 88 HB3 -0.47 -0.14 0.15 -0.04 1.64 1.14 2yxsA1 LEU 88 HG -0.45 -0.15 -0.43 -0.04 1.64 0.57 2yxsA1 LEU 88 HD13 -1.27 0.02 -0.53 -0.04 0.93 -0.89 2yxsA1 LEU 88 HD23 -0.50 0.08 -0.19 -0.04 0.89 0.24 2yxsA1 ILE 89 H -0.14 0.76 0.16 -0.55 8.25 8.47 2yxsA1 ILE 89 HA -0.06 0.10 0.92 -0.75 4.18 4.38 2yxsA1 ILE 89 HB -0.01 0.08 0.06 -0.04 1.89 1.97 2yxsA1 ILE 89 HG12 0.02 0.02 -0.17 -0.04 1.49 1.32 2yxsA1 ILE 89 HG13 0.03 -0.06 -0.51 -0.04 1.21 0.64 2yxsA1 ILE 89 HG23 -0.01 0.00 -0.11 -0.04 0.93 0.77 2yxsA1 ILE 89 HD13 0.05 0.01 -0.10 -0.04 0.88 0.80 2yxsA1 ASN 90 H -0.07 0.17 0.08 -0.55 8.53 8.16 2yxsA1 ASN 90 HA -0.07 0.05 0.28 -0.75 4.76 4.27 2yxsA1 ASN 90 HB2 -0.05 0.16 -0.08 -0.04 2.88 2.87 2yxsA1 ASN 90 HB3 -0.04 0.02 0.17 -0.04 2.79 2.89 2yxsA1 ASN 90 HD21 -0.01 0.00 -0.04 -0.04 7.03 6.93 2yxsA1 ASN 90 HD22 -0.02 0.05 -0.10 -0.04 7.74 7.63 2yxsA1 GLU 91 H -0.17 0.08 -0.39 -0.55 8.60 7.57 2yxsA1 GLU 91 HA -0.28 0.01 0.10 -0.75 4.29 3.37 2yxsA1 GLU 91 HB2 -0.10 0.24 -0.00 -0.04 2.09 2.19 2yxsA1 GLU 91 HB3 -0.13 -0.02 0.15 -0.04 1.99 1.95 2yxsA1 GLU 91 HG2 -0.13 0.08 -0.05 -0.04 2.34 2.21 2yxsA1 GLU 91 HG3 -0.09 -0.04 -0.36 -0.04 2.34 1.81 2yxsA1 LYS 92 H -0.21 0.26 -0.46 -0.55 8.42 7.45 2yxsA1 LYS 92 HA -0.14 0.12 0.91 -0.75 4.32 4.45 2yxsA1 LYS 92 HB2 -0.06 0.09 0.05 -0.04 1.87 1.92 2yxsA1 LYS 92 HB3 -0.01 0.04 -0.01 -0.04 1.79 1.77 2yxsA1 LYS 92 HG2 -0.04 0.03 -0.06 -0.04 1.46 1.35 2yxsA1 LYS 92 HG3 -0.06 0.16 -0.30 -0.04 1.46 1.21 2yxsA1 LYS 92 HD2 -0.00 -0.03 -0.01 -0.04 1.69 1.61 2yxsA1 LYS 92 HD3 -0.02 -0.04 -0.02 -0.04 1.68 1.56 2yxsA1 LYS 92 HE2 -0.03 0.04 -0.02 -0.04 2.99 2.95 2yxsA1 LYS 92 HE3 -0.02 0.01 -0.03 -0.04 2.99 2.92 2yxsA1 TRP 93 H 0.03 0.13 0.10 -0.55 7.97 7.68 2yxsA1 TRP 93 HA -0.02 0.12 0.58 -0.75 4.62 4.54 2yxsA1 TRP 93 HB2 -0.03 -0.02 0.09 -0.04 3.23 3.23 2yxsA1 TRP 93 HB3 -0.03 0.09 -0.01 -0.04 3.23 3.23 2yxsA1 TRP 93 HD1 -0.07 0.01 -0.03 -0.04 7.22 7.10 2yxsA1 TRP 93 HE1 -0.13 0.01 -0.10 -0.04 10.20 9.94 2yxsA1 TRP 93 HE3 -0.07 0.05 -0.33 -0.04 7.59 7.21 2yxsA1 TRP 93 HZ2 -0.32 0.02 -0.15 -0.04 7.44 6.94 2yxsA1 TRP 93 HZ3 -0.16 0.00 -0.45 -0.04 7.13 6.48 2yxsA1 TRP 93 HH2 -0.55 0.00 -0.19 -0.04 7.19 6.41 2yxsA1 GLY 94 H 0.36 0.24 0.25 -0.55 8.43 8.73 2yxsA1 GLY 94 HA2 0.12 0.16 0.69 -0.51 4.01 4.47 2yxsA1 GLY 94 HA3 0.16 -0.01 0.42 -0.51 4.01 4.07 2yxsA1 ARG 95 H 0.11 0.11 0.15 -0.55 8.46 8.28 2yxsA1 ARG 95 HA 0.07 0.05 0.55 -0.75 4.34 4.25 2yxsA1 ARG 95 HB2 0.06 -0.02 0.13 -0.04 1.90 2.03 2yxsA1 ARG 95 HB3 0.07 -0.01 0.16 -0.04 1.80 1.97 2yxsA1 ARG 95 HG2 0.05 0.16 -0.15 -0.04 1.67 1.69 2yxsA1 ARG 95 HG3 0.04 -0.03 0.07 -0.04 1.67 1.71 2yxsA1 ARG 95 HD2 0.03 -0.02 0.02 -0.04 3.22 3.21 2yxsA1 ARG 95 HD3 0.03 0.01 0.02 -0.04 3.22 3.23 2yxsA1 GLU 96 H 0.04 0.08 0.20 -0.55 8.60 8.37 2yxsA1 GLU 96 HA 0.05 0.19 0.58 -0.75 4.29 4.36 2yxsA1 GLU 96 HB2 -0.03 -0.05 0.10 -0.04 2.09 2.08 2yxsA1 GLU 96 HB3 -0.07 -0.02 -0.05 -0.04 1.99 1.82 2yxsA1 GLU 96 HG2 -0.13 0.01 -0.07 -0.04 2.34 2.11 2yxsA1 GLU 96 HG3 -0.05 0.04 0.04 -0.04 2.34 2.33 2yxsA1 GLU 97 H 0.08 0.74 0.38 -0.55 8.60 9.24 2yxsA1 GLU 97 HA 0.05 0.11 0.92 -0.75 4.29 4.61 2yxsA1 GLU 97 HB2 0.33 0.03 0.24 -0.04 2.09 2.64 2yxsA1 GLU 97 HB3 0.16 0.00 0.10 -0.04 1.99 2.21 2yxsA1 GLU 97 HG2 0.07 0.00 0.03 -0.04 2.34 2.40 2yxsA1 GLU 97 HG3 0.14 0.09 -0.20 -0.04 2.34 2.33 2yxsA1 ILE 98 H -0.05 0.18 0.11 -0.55 8.25 7.95 2yxsA1 ILE 98 HA -0.22 0.31 1.14 -0.75 4.18 4.66 2yxsA1 ILE 98 HB -0.29 -0.02 0.07 -0.04 1.89 1.61 2yxsA1 ILE 98 HG12 -0.21 0.01 -0.13 -0.04 1.49 1.12 2yxsA1 ILE 98 HG13 -0.11 -0.06 -0.23 -0.04 1.21 0.76 2yxsA1 ILE 98 HG23 -0.82 -0.01 -0.26 -0.04 0.93 -0.20 2yxsA1 ILE 98 HD13 -0.11 0.00 -0.08 -0.04 0.88 0.65 2yxsA1 THR 99 H -0.29 0.70 0.35 -0.55 8.28 8.50 2yxsA1 THR 99 HA -0.10 0.12 0.91 -0.75 4.39 4.57 2yxsA1 THR 99 HB -0.15 -0.01 0.19 -0.04 4.32 4.31 2yxsA1 THR 99 HG23 -0.05 0.00 -0.11 -0.04 1.22 1.02 2yxsA1 TYR 100 H 0.07 0.18 0.13 -0.55 8.29 8.11 2yxsA1 TYR 100 HA -0.06 0.17 0.71 -0.75 4.56 4.62 2yxsA1 TYR 100 HB2 -0.03 -0.01 0.09 -0.04 3.06 3.07 2yxsA1 TYR 100 HB3 -0.03 0.05 0.12 -0.04 2.98 3.08 2yxsA1 TYR 100 HD2 -0.03 0.05 0.02 -0.04 7.15 7.15 2yxsA1 TYR 100 HE2 -0.03 0.01 -0.03 -0.04 6.85 6.76 2yxsA1 ASP 101 H 0.02 0.05 -0.17 -0.55 8.40 7.76 2yxsA1 ASP 101 HA 0.02 0.21 0.77 -0.75 4.63 4.88 2yxsA1 ASP 101 HB2 0.03 -0.07 0.07 -0.04 2.71 2.70 2yxsA1 ASP 101 HB3 0.00 0.01 0.21 -0.04 2.70 2.89 2yxsA1 THR 102 H -0.02 0.37 -0.15 -0.55 8.28 7.93 2yxsA1 THR 102 HA -0.06 0.14 0.65 -0.75 4.39 4.36 2yxsA1 THR 102 HB -0.11 -0.07 -0.19 -0.04 4.32 3.90 2yxsA1 THR 102 HG23 -0.05 0.06 -0.09 -0.04 1.22 1.10 2yxsA1 PRO 103 HA -0.06 0.16 0.56 -0.51 4.44 4.59 2yxsA1 PRO 103 HB2 -0.20 -0.00 0.04 -0.04 2.28 2.08 2yxsA1 PRO 103 HB3 -0.12 0.06 0.03 -0.04 2.02 1.96 2yxsA1 PRO 103 HG2 -0.75 -0.03 -0.10 -0.04 2.03 1.11 2yxsA1 PRO 103 HG3 -0.27 0.02 0.03 -0.04 2.03 1.78 2yxsA1 PRO 103 HD2 -0.15 0.01 0.16 -0.04 3.68 3.66 2yxsA1 PRO 103 HD3 -0.11 0.30 0.22 -0.04 3.65 4.02 2yxsA1 PHE 104 H 0.03 0.02 -0.28 -0.55 8.34 7.56 2yxsA1 PHE 104 HA 0.12 0.11 0.55 -0.75 4.62 4.64 2yxsA1 PHE 104 HB2 -0.13 0.02 -0.07 -0.04 3.15 2.93 2yxsA1 PHE 104 HB3 0.43 0.00 -0.14 -0.04 3.06 3.31 2yxsA1 PHE 104 HD2 -0.13 0.03 -0.09 -0.04 7.28 7.05 2yxsA1 PHE 104 HE2 -0.49 -0.03 -0.13 -0.04 7.38 6.69 2yxsA1 PHE 104 HZ 0.11 -0.02 -0.12 -0.04 7.32 7.24 2yxsA1 LYS 105 H 0.35 0.24 0.10 -0.55 8.42 8.56 2yxsA1 LYS 105 HA 0.30 0.11 0.54 -0.75 4.32 4.52 2yxsA1 LYS 105 HB2 0.08 0.06 -0.07 -0.04 1.87 1.90 2yxsA1 LYS 105 HB3 0.11 0.10 -0.01 -0.04 1.79 1.96 2yxsA1 LYS 105 HG2 0.10 0.07 -0.42 -0.04 1.46 1.17 2yxsA1 LYS 105 HG3 0.08 -0.06 -0.06 -0.04 1.46 1.38 2yxsA1 LYS 105 HD2 0.04 -0.03 -0.07 -0.04 1.69 1.59 2yxsA1 LYS 105 HD3 0.05 0.03 -0.12 -0.04 1.68 1.61 2yxsA1 LYS 105 HE2 0.03 -0.05 -0.03 -0.04 2.99 2.89 2yxsA1 LYS 105 HE3 0.03 0.12 -0.05 -0.04 2.99 3.04 2yxsA1 ARG 106 H 0.04 0.16 0.08 -0.55 8.46 8.19 2yxsA1 ARG 106 HA -0.22 0.04 0.39 -0.75 4.34 3.79 2yxsA1 ARG 106 HB2 -0.03 0.01 0.11 -0.04 1.90 1.96 2yxsA1 ARG 106 HB3 -0.08 -0.09 0.05 -0.04 1.80 1.63 2yxsA1 ARG 106 HG2 -0.33 0.02 0.03 -0.04 1.67 1.35 2yxsA1 ARG 106 HG3 -0.21 0.02 0.02 -0.04 1.67 1.46 2yxsA1 ARG 106 HD2 0.01 0.04 0.03 -0.04 3.22 3.26 2yxsA1 ARG 106 HD3 -0.04 -0.24 0.09 -0.04 3.22 2.99 2yxsA1 GLU 107 H -0.08 0.57 0.15 -0.55 8.60 8.70 2yxsA1 GLU 107 HA 0.13 0.05 0.35 -0.75 4.29 4.07 2yxsA1 GLU 107 HB2 0.03 0.21 0.10 -0.04 2.09 2.38 2yxsA1 GLU 107 HB3 0.10 -0.05 0.18 -0.04 1.99 2.18 2yxsA1 GLU 107 HG2 0.03 -0.04 -0.07 -0.04 2.34 2.23 2yxsA1 GLU 107 HG3 0.00 -0.07 -0.41 -0.04 2.34 1.82 2yxsA1 LYS 108 H -0.25 0.26 -0.01 -0.55 8.42 7.86 2yxsA1 LYS 108 HA -0.09 0.11 0.93 -0.75 4.32 4.52 2yxsA1 LYS 108 HB2 0.03 0.03 0.04 -0.04 1.87 1.93 2yxsA1 LYS 108 HB3 0.01 0.00 0.09 -0.04 1.79 1.85 2yxsA1 LYS 108 HG2 0.01 0.18 -0.53 -0.04 1.46 1.08 2yxsA1 LYS 108 HG3 0.04 -0.03 -0.12 -0.04 1.46 1.30 2yxsA1 LYS 108 HD2 0.02 0.28 -0.13 -0.04 1.69 1.83 2yxsA1 LYS 108 HD3 0.03 -0.03 -0.11 -0.04 1.68 1.52 2yxsA1 LYS 108 HE2 0.03 -0.00 -0.01 -0.04 2.99 2.97 2yxsA1 LYS 108 HE3 0.03 -0.04 0.08 -0.04 2.99 3.02 2yxsA1 SER 109 H -0.01 0.10 0.18 -0.55 8.46 8.18 2yxsA1 SER 109 HA -0.19 0.12 0.83 -0.75 4.49 4.49 2yxsA1 SER 109 HB2 0.01 0.07 0.20 -0.04 3.95 4.19 2yxsA1 SER 109 HB3 0.25 -0.05 0.13 -0.04 3.93 4.22 2yxsA1 PHE 110 H -0.48 0.62 0.42 -0.55 8.34 8.35 2yxsA1 PHE 110 HA 0.01 0.13 0.61 -0.75 4.62 4.62 2yxsA1 PHE 110 HB2 0.10 -0.06 -0.00 -0.04 3.15 3.15 2yxsA1 PHE 110 HB3 0.15 0.15 -0.22 -0.04 3.06 3.09 2yxsA1 PHE 110 HD2 0.15 0.07 -0.37 -0.04 7.28 7.09 2yxsA1 PHE 110 HE2 -0.11 0.04 -0.34 -0.04 7.38 6.92 2yxsA1 PHE 110 HZ -0.42 0.03 -0.23 -0.04 7.32 6.66 2yxsA1 GLU 111 H 0.20 0.19 0.18 -0.55 8.60 8.62 2yxsA1 GLU 111 HA 0.13 0.23 0.91 -0.75 4.29 4.80 2yxsA1 GLU 111 HB2 0.04 0.06 -0.01 -0.04 2.09 2.13 2yxsA1 GLU 111 HB3 0.05 -0.13 0.16 -0.04 1.99 2.03 2yxsA1 GLU 111 HG2 0.04 0.02 -0.44 -0.04 2.34 1.92 2yxsA1 GLU 111 HG3 0.03 0.04 -0.11 -0.04 2.34 2.25 2yxsA1 ILE 112 H 0.21 0.85 0.33 -0.55 8.25 9.08 2yxsA1 ILE 112 HA 0.06 0.21 1.06 -0.75 4.18 4.76 2yxsA1 ILE 112 HB 0.10 -0.01 0.21 -0.04 1.89 2.15 2yxsA1 ILE 112 HG12 0.31 0.01 -0.09 -0.04 1.49 1.68 2yxsA1 ILE 112 HG13 0.41 -0.06 -0.15 -0.04 1.21 1.37 2yxsA1 ILE 112 HG23 -0.18 0.00 -0.15 -0.04 0.93 0.56 2yxsA1 ILE 112 HD13 0.15 0.00 -0.10 -0.04 0.88 0.89 2yxsA1 VAL 113 H -0.01 0.69 0.35 -0.55 8.24 8.71 2yxsA1 VAL 113 HA -0.02 0.30 1.11 -0.75 4.13 4.77 2yxsA1 VAL 113 HB 0.01 -0.08 0.16 -0.04 2.12 2.18 2yxsA1 VAL 113 HG13 0.01 0.01 -0.12 -0.04 0.97 0.83 2yxsA1 VAL 113 HG23 0.01 -0.01 -0.23 -0.04 0.95 0.68 2yxsA1 ILE 114 H -0.03 0.71 0.26 -0.55 8.25 8.65 2yxsA1 ILE 114 HA 0.01 0.27 0.89 -0.75 4.18 4.59 2yxsA1 ILE 114 HB 0.02 -0.00 0.17 -0.04 1.89 2.03 2yxsA1 ILE 114 HG12 -0.15 -0.02 -0.09 -0.04 1.49 1.18 2yxsA1 ILE 114 HG13 -0.13 -0.05 -0.17 -0.04 1.21 0.82 2yxsA1 ILE 114 HG23 0.09 0.02 -0.03 -0.04 0.93 0.97 2yxsA1 ILE 114 HD13 -0.09 -0.00 -0.07 -0.04 0.88 0.68 2yxsA1 VAL 116 HA 0.10 -0.14 0.37 -0.75 4.13 3.71 2yxsA1 VAL 116 HB 0.09 -0.03 0.06 -0.04 2.12 2.20 2yxsA1 VAL 116 HG13 -0.02 0.03 -0.13 -0.04 0.97 0.81 2yxsA1 VAL 116 HG23 0.31 0.01 -0.15 -0.04 0.95 1.08 2yxsA1 LEU 117 H -0.06 0.47 0.38 -0.55 8.37 8.60 2yxsA1 LEU 117 HA 0.00 0.09 0.88 -0.75 4.35 4.57 2yxsA1 LEU 117 HB2 -0.08 0.09 0.10 -0.04 1.64 1.71 2yxsA1 LEU 117 HB3 -0.03 -0.19 0.19 -0.04 1.64 1.57 2yxsA1 LEU 117 HG -0.00 0.05 -0.04 -0.04 1.64 1.60 2yxsA1 LEU 117 HD13 -0.02 -0.01 -0.06 -0.04 0.93 0.79 2yxsA1 LEU 117 HD23 0.00 0.02 0.00 -0.04 0.89 0.87 2yxsA1 LYS 118 H -0.01 0.11 0.20 -0.55 8.42 8.17 2yxsA1 LYS 118 HA 0.00 0.14 0.47 -0.75 4.32 4.17 2yxsA1 LYS 118 HB2 -0.00 0.03 0.18 -0.04 1.87 2.03 2yxsA1 LYS 118 HB3 -0.01 -0.06 0.16 -0.04 1.79 1.84 2yxsA1 LYS 118 HG2 -0.01 -0.01 0.02 -0.04 1.46 1.43 2yxsA1 LYS 118 HG3 0.00 0.02 -0.14 -0.04 1.46 1.29 2yxsA1 LYS 118 HD2 -0.02 0.04 0.14 -0.04 1.69 1.81 2yxsA1 LYS 118 HD3 -0.01 0.01 0.08 -0.04 1.68 1.71 2yxsA1 LYS 118 HE2 -0.01 -0.01 0.02 -0.04 2.99 2.96 2yxsA1 LYS 118 HE3 -0.01 -0.01 0.02 -0.04 2.99 2.95 2yxsA1 ASP 119 H -0.03 0.01 -0.02 -0.55 8.40 7.81 2yxsA1 ASP 119 HA 0.06 0.26 0.90 -0.75 4.63 5.09 2yxsA1 ASP 119 HB2 -0.05 0.02 0.13 -0.04 2.71 2.77 2yxsA1 ASP 119 HB3 -0.02 0.00 0.02 -0.04 2.70 2.67 2yxsA1 LYS 120 H -0.25 0.16 -0.19 -0.55 8.42 7.59 2yxsA1 LYS 120 HA -1.13 0.10 0.58 -0.75 4.32 3.11 2yxsA1 LYS 120 HB2 -0.19 -0.04 -0.20 -0.04 1.87 1.39 2yxsA1 LYS 120 HB3 -0.23 0.09 -0.25 -0.04 1.79 1.36 2yxsA1 LYS 120 HG2 -0.13 -0.18 -0.24 -0.04 1.46 0.87 2yxsA1 LYS 120 HG3 -0.11 0.05 -0.39 -0.04 1.46 0.97 2yxsA1 LYS 120 HD2 -0.03 -0.00 -0.12 -0.04 1.69 1.50 2yxsA1 LYS 120 HD3 -0.07 0.02 -0.16 -0.04 1.68 1.43 2yxsA1 LYS 120 HE2 -0.03 0.02 -0.11 -0.04 2.99 2.82 2yxsA1 LYS 120 HE3 -0.03 0.02 -0.07 -0.04 2.99 2.87 2yxsA1 PHE 121 H -0.19 0.58 0.29 -0.55 8.34 8.47 2yxsA1 PHE 121 HA -0.11 0.14 0.91 -0.75 4.62 4.80 2yxsA1 PHE 121 HB2 -0.55 -0.02 0.11 -0.04 3.15 2.65 2yxsA1 PHE 121 HB3 -0.38 0.03 -0.02 -0.04 3.06 2.64 2yxsA1 PHE 121 HD2 -0.18 0.08 -0.01 -0.04 7.28 7.13 2yxsA1 PHE 121 HE2 0.20 0.04 -0.09 -0.04 7.38 7.49 2yxsA1 PHE 121 HZ 0.17 -0.03 -0.05 -0.04 7.32 7.37 2yxsA1 GLN 122 H 0.11 0.32 0.26 -0.55 8.47 8.61 2yxsA1 GLN 122 HA 0.13 0.21 1.01 -0.75 4.36 4.96 2yxsA1 GLN 122 HB2 0.05 -0.05 -0.05 -0.04 2.15 2.06 2yxsA1 GLN 122 HB3 0.07 0.04 0.12 -0.04 2.02 2.20 2yxsA1 GLN 122 HG2 0.21 0.04 0.04 -0.04 2.40 2.65 2yxsA1 GLN 122 HG3 0.04 -0.03 -0.04 -0.04 2.39 2.32 2yxsA1 GLN 122 HE21 0.20 -0.04 -0.29 -0.04 6.97 6.79 2yxsA1 GLN 122 HE22 0.71 -0.02 -0.11 -0.04 7.69 8.24 2yxsA1 VAL 123 H 0.11 0.69 0.36 -0.55 8.24 8.85 2yxsA1 VAL 123 HA 0.01 0.42 1.29 -0.75 4.13 5.09 2yxsA1 VAL 123 HB 0.08 -0.08 0.07 -0.04 2.12 2.15 2yxsA1 VAL 123 HG13 -0.30 0.00 -0.20 -0.04 0.97 0.43 2yxsA1 VAL 123 HG23 0.03 -0.00 -0.25 -0.04 0.95 0.69 2yxsA1 ALA 124 H -0.00 0.68 0.37 -0.55 8.40 8.90 2yxsA1 ALA 124 HA -0.01 0.19 0.95 -0.75 4.34 4.71 2yxsA1 ALA 124 HB3 0.04 -0.02 -0.21 -0.04 1.41 1.19 2yxsA1 VAL 125 H -0.05 0.71 0.22 -0.55 8.24 8.56 2yxsA1 VAL 125 HA -0.03 0.33 1.16 -0.75 4.13 4.83 2yxsA1 VAL 125 HB -0.24 0.07 0.09 -0.04 2.12 2.00 2yxsA1 VAL 125 HG13 -0.48 -0.00 -0.14 -0.04 0.97 0.30 2yxsA1 VAL 125 HG23 -0.12 -0.02 -0.19 -0.04 0.95 0.58 2yxsA1 ASN 126 H 0.01 0.57 0.33 -0.55 8.53 8.89 2yxsA1 ASN 126 HA 0.02 -0.00 0.37 -0.75 4.76 4.39 2yxsA1 ASN 126 HB2 -0.04 0.21 0.01 -0.04 2.88 3.02 2yxsA1 ASN 126 HB3 -0.00 0.01 0.22 -0.04 2.79 2.98 2yxsA1 ASN 126 HD21 -0.00 0.10 0.02 -0.04 7.03 7.10 2yxsA1 ASN 126 HD22 -0.06 0.08 -0.06 -0.04 7.74 7.66 2yxsA1 GLY 127 H 0.01 0.08 -0.33 -0.55 8.43 7.64 2yxsA1 GLY 127 HA2 0.02 -0.02 0.18 -0.51 4.01 3.68 2yxsA1 GLY 127 HA3 0.01 0.11 0.42 -0.51 4.01 4.04 2yxsA1 LYS 128 H -0.01 0.39 -0.48 -0.55 8.42 7.76 2yxsA1 LYS 128 HA 0.03 0.13 0.99 -0.75 4.32 4.72 2yxsA1 LYS 128 HB2 0.00 0.01 -0.09 -0.04 1.87 1.75 2yxsA1 LYS 128 HB3 -0.02 0.12 0.08 -0.04 1.79 1.93 2yxsA1 LYS 128 HG2 0.01 0.28 -0.20 -0.04 1.46 1.51 2yxsA1 LYS 128 HG3 0.03 -0.09 0.05 -0.04 1.46 1.40 2yxsA1 LYS 128 HD2 -0.00 -0.04 -0.01 -0.04 1.69 1.60 2yxsA1 LYS 128 HD3 -0.02 0.02 -0.02 -0.04 1.68 1.61 2yxsA1 LYS 128 HE2 0.00 0.09 0.01 -0.04 2.99 3.05 2yxsA1 LYS 128 HE3 0.02 -0.06 0.01 -0.04 2.99 2.91 2yxsA1 HIS 129 H 0.13 0.12 0.12 -0.55 8.41 8.24 2yxsA1 HIS 129 HA 0.01 0.01 0.42 -0.75 4.63 4.31 2yxsA1 HIS 129 HB2 0.01 -0.01 0.09 -0.04 3.26 3.31 2yxsA1 HIS 129 HB3 0.01 -0.00 0.11 -0.04 3.20 3.27 2yxsA1 HIS 129 HD2 0.02 0.01 -0.17 -0.04 6.97 6.78 2yxsA1 HIS 129 HE1 0.04 0.02 -0.25 -0.04 7.75 7.51 2yxsA1 THR 130 H -0.37 0.54 0.53 -0.55 8.28 8.44 2yxsA1 THR 130 HA -0.21 0.23 1.07 -0.75 4.39 4.74 2yxsA1 THR 130 HB -0.04 0.01 0.04 -0.04 4.32 4.29 2yxsA1 THR 130 HG23 -0.00 0.00 -0.08 -0.04 1.22 1.09 2yxsA1 LEU 131 H -0.24 0.38 0.40 -0.55 8.37 8.37 2yxsA1 LEU 131 HA -0.06 0.09 0.53 -0.75 4.35 4.16 2yxsA1 LEU 131 HB2 0.11 0.05 0.12 -0.04 1.64 1.87 2yxsA1 LEU 131 HB3 0.02 0.18 -0.12 -0.04 1.64 1.68 2yxsA1 LEU 131 HG 0.21 -0.09 -0.13 -0.04 1.64 1.59 2yxsA1 LEU 131 HD13 0.34 0.00 -0.40 -0.04 0.93 0.83 2yxsA1 LEU 131 HD23 0.17 0.01 -0.15 -0.04 0.89 0.89 2yxsA1 LEU 132 H 0.14 0.25 0.24 -0.55 8.37 8.44 2yxsA1 LEU 132 HA 0.14 0.32 1.02 -0.75 4.35 5.08 2yxsA1 LEU 132 HB2 0.09 -0.02 0.07 -0.04 1.64 1.74 2yxsA1 LEU 132 HB3 0.05 -0.01 0.05 -0.04 1.64 1.68 2yxsA1 LEU 132 HG 0.26 -0.05 -0.17 -0.04 1.64 1.64 2yxsA1 LEU 132 HD13 0.02 -0.00 -0.04 -0.04 0.93 0.87 2yxsA1 LEU 132 HD23 0.10 0.02 0.01 -0.04 0.89 0.97 2yxsA1 TYR 133 H 0.09 0.44 0.21 -0.55 8.29 8.48 2yxsA1 TYR 133 HA 0.06 0.11 0.73 -0.75 4.56 4.70 2yxsA1 TYR 133 HB2 0.19 0.04 -0.24 -0.04 3.06 3.01 2yxsA1 TYR 133 HB3 -0.16 -0.08 0.08 -0.04 2.98 2.78 2yxsA1 TYR 133 HD2 0.20 -0.04 -0.08 -0.04 7.15 7.20 2yxsA1 TYR 133 HE2 0.26 0.06 -0.07 -0.04 6.85 7.06 2yxsA1 GLY 134 H -0.28 0.12 0.11 -0.55 8.43 7.84 2yxsA1 GLY 134 HA2 -0.27 0.11 0.65 -0.51 4.01 3.99 2yxsA1 GLY 134 HA3 -0.20 0.04 0.37 -0.51 4.01 3.71 2yxsA1 HIS 135 H -0.31 0.39 0.22 -0.55 8.41 8.16 2yxsA1 HIS 135 HA 0.09 0.04 0.46 -0.75 4.63 4.47 2yxsA1 HIS 135 HB2 -0.08 -0.00 0.03 -0.04 3.26 3.17 2yxsA1 HIS 135 HB3 -0.03 0.08 -0.09 -0.04 3.20 3.12 2yxsA1 HIS 135 HD2 -0.17 0.13 -0.24 -0.04 6.97 6.64 2yxsA1 HIS 135 HE1 -2.13 -0.02 -0.16 -0.04 7.75 5.39 2yxsA1 ARG 136 H 0.26 0.05 0.26 -0.55 8.46 8.48 2yxsA1 ARG 136 HA 0.07 0.16 0.79 -0.75 4.34 4.60 2yxsA1 ARG 136 HB2 0.21 0.02 0.08 -0.04 1.90 2.16 2yxsA1 ARG 136 HB3 0.11 -0.05 0.06 -0.04 1.80 1.88 2yxsA1 ARG 136 HG2 0.01 0.01 -0.09 -0.04 1.67 1.57 2yxsA1 ARG 136 HG3 0.04 0.17 -0.09 -0.04 1.67 1.75 2yxsA1 ARG 136 HD2 0.26 -0.02 -0.00 -0.04 3.22 3.41 2yxsA1 ARG 136 HD3 0.11 -0.06 0.02 -0.04 3.22 3.25 2yxsA1 ILE 137 H 0.20 0.04 0.19 -0.55 8.25 8.13 2yxsA1 ILE 137 HA 0.06 0.16 0.81 -0.75 4.18 4.46 2yxsA1 ILE 137 HB 0.17 -0.03 0.06 -0.04 1.89 2.05 2yxsA1 ILE 137 HG12 0.07 0.04 -0.07 -0.04 1.49 1.50 2yxsA1 ILE 137 HG13 0.13 -0.04 -0.28 -0.04 1.21 0.98 2yxsA1 ILE 137 HG23 0.06 0.04 -0.17 -0.04 0.93 0.82 2yxsA1 ILE 137 HD13 0.08 0.00 -0.19 -0.04 0.88 0.73 2yxsA1 GLY 138 H 0.01 0.13 0.07 -0.55 8.43 8.09 2yxsA1 GLY 138 HA2 -0.10 0.17 0.39 -0.51 4.01 3.96 2yxsA1 GLY 138 HA3 -0.04 0.00 0.33 -0.51 4.01 3.79 2yxsA1 PRO 139 HA 0.02 0.05 0.42 -0.51 4.44 4.41 2yxsA1 PRO 139 HB2 -0.12 0.16 0.04 -0.04 2.28 2.32 2yxsA1 PRO 139 HB3 -0.39 0.02 0.11 -0.04 2.02 1.72 2yxsA1 PRO 139 HG2 -0.26 -0.02 0.07 -0.04 2.03 1.78 2yxsA1 PRO 139 HG3 -0.76 0.18 0.07 -0.04 2.03 1.48 2yxsA1 PRO 139 HD2 -0.32 0.03 0.24 -0.04 3.68 3.60 2yxsA1 PRO 139 HD3 -0.92 0.18 0.21 -0.04 3.65 3.08 2yxsA1 GLU 140 H -0.07 0.08 -0.40 -0.55 8.60 7.66 2yxsA1 GLU 140 HA -0.01 0.08 0.40 -0.75 4.29 4.00 2yxsA1 GLU 140 HB2 -0.01 0.01 0.08 -0.04 2.09 2.12 2yxsA1 GLU 140 HB3 -0.03 0.00 0.03 -0.04 1.99 1.95 2yxsA1 GLU 140 HG2 -0.01 0.05 -0.35 -0.04 2.34 1.99 2yxsA1 GLU 140 HG3 -0.02 -0.00 -0.06 -0.04 2.34 2.22 2yxsA1 LYS 141 H 0.00 0.48 -0.49 -0.55 8.42 7.86 2yxsA1 LYS 141 HA 0.01 0.09 0.54 -0.75 4.32 4.22 2yxsA1 LYS 141 HB2 0.03 0.20 0.01 -0.04 1.87 2.07 2yxsA1 LYS 141 HB3 0.03 -0.08 0.07 -0.04 1.79 1.77 2yxsA1 LYS 141 HG2 0.01 0.00 -0.01 -0.04 1.46 1.42 2yxsA1 LYS 141 HG3 0.00 -0.06 -0.06 -0.04 1.46 1.30 2yxsA1 LYS 141 HD2 0.02 -0.09 0.04 -0.04 1.69 1.62 2yxsA1 LYS 141 HD3 0.02 -0.01 0.01 -0.04 1.68 1.66 2yxsA1 LYS 141 HE2 0.01 -0.01 0.02 -0.04 2.99 2.97 2yxsA1 LYS 141 HE3 0.01 0.01 0.01 -0.04 2.99 2.97 2yxsA1 ILE 142 H 0.05 0.45 -0.35 -0.55 8.25 7.85 2yxsA1 ILE 142 HA 0.07 0.17 0.64 -0.75 4.18 4.30 2yxsA1 ILE 142 HB 0.11 0.11 0.16 -0.04 1.89 2.23 2yxsA1 ILE 142 HG12 0.16 -0.04 -0.23 -0.04 1.49 1.34 2yxsA1 ILE 142 HG13 0.12 -0.06 -0.07 -0.04 1.21 1.16 2yxsA1 ILE 142 HG23 0.13 -0.01 -0.12 -0.04 0.93 0.89 2yxsA1 ILE 142 HD13 0.33 -0.01 0.00 -0.04 0.88 1.17 2yxsA1 ASP 143 H 0.04 0.31 0.45 -0.55 8.40 8.65 2yxsA1 ASP 143 HA 0.01 0.24 0.77 -0.75 4.63 4.89 2yxsA1 ASP 143 HB2 -0.01 0.01 0.15 -0.04 2.71 2.83 2yxsA1 ASP 143 HB3 0.01 0.09 -0.17 -0.04 2.70 2.58 2yxsA1 THR 144 H 0.05 0.36 0.31 -0.55 8.28 8.46 2yxsA1 THR 144 HA 0.02 0.22 1.00 -0.75 4.39 4.88 2yxsA1 THR 144 HB 0.04 0.02 -0.10 -0.04 4.32 4.24 2yxsA1 THR 144 HG23 0.00 0.01 -0.34 -0.04 1.22 0.84 2yxsA1 LEU 145 H 0.06 0.75 0.30 -0.55 8.37 8.94 2yxsA1 LEU 145 HA 0.12 0.23 1.11 -0.75 4.35 5.06 2yxsA1 LEU 145 HB2 0.26 -0.02 -0.02 -0.04 1.64 1.82 2yxsA1 LEU 145 HB3 0.28 0.04 0.10 -0.04 1.64 2.03 2yxsA1 LEU 145 HG 0.23 -0.01 -0.41 -0.04 1.64 1.41 2yxsA1 LEU 145 HD13 0.11 0.02 -0.05 -0.04 0.93 0.97 2yxsA1 LEU 145 HD23 0.23 -0.01 -0.11 -0.04 0.89 0.96 2yxsA1 GLY 146 H 0.09 0.76 0.42 -0.55 8.43 9.15 2yxsA1 GLY 146 HA2 -0.18 0.43 1.21 -0.51 4.01 4.96 2yxsA1 GLY 146 HA3 -0.02 -0.05 0.36 -0.51 4.01 3.79 2yxsA1 ILE 147 H -0.42 0.69 0.37 -0.55 8.25 8.34 2yxsA1 ILE 147 HA -0.04 0.39 1.14 -0.75 4.18 4.91 2yxsA1 ILE 147 HB 0.03 -0.06 0.13 -0.04 1.89 1.95 2yxsA1 ILE 147 HG12 0.06 0.07 -0.02 -0.04 1.49 1.56 2yxsA1 ILE 147 HG13 0.13 -0.06 -0.40 -0.04 1.21 0.84 2yxsA1 ILE 147 HG23 0.04 0.01 -0.15 -0.04 0.93 0.79 2yxsA1 ILE 147 HD13 -0.03 -0.01 -0.12 -0.04 0.88 0.68 2yxsA1 TYR 148 H 0.19 0.55 0.32 -0.55 8.29 8.80 2yxsA1 TYR 148 HA 0.09 0.15 0.97 -0.75 4.56 5.02 2yxsA1 TYR 148 HB2 0.09 -0.02 -0.08 -0.04 3.06 3.02 2yxsA1 TYR 148 HB3 0.08 -0.02 0.08 -0.04 2.98 3.08 2yxsA1 TYR 148 HD2 0.08 0.01 -0.13 -0.04 7.15 7.07 2yxsA1 TYR 148 HE2 0.06 0.01 -0.16 -0.04 6.85 6.72 2yxsA1 GLY 149 H 0.20 0.14 0.17 -0.55 8.43 8.39 2yxsA1 GLY 149 HA2 0.13 0.01 0.35 -0.51 4.01 3.99 2yxsA1 GLY 149 HA3 0.20 0.16 0.97 -0.51 4.01 4.83 2yxsA1 LYS 150 H 0.14 0.58 0.35 -0.55 8.42 8.94 2yxsA1 LYS 150 HA 0.05 0.11 0.68 -0.75 4.32 4.40 2yxsA1 LYS 150 HB2 0.06 -0.09 0.30 -0.04 1.87 2.10 2yxsA1 LYS 150 HB3 0.02 0.03 0.10 -0.04 1.79 1.90 2yxsA1 LYS 150 HG2 0.04 0.07 0.04 -0.04 1.46 1.56 2yxsA1 LYS 150 HG3 0.07 0.00 0.17 -0.04 1.46 1.66 2yxsA1 LYS 150 HD2 0.03 -0.63 0.26 -0.04 1.69 1.31 2yxsA1 LYS 150 HD3 0.02 0.13 0.04 -0.04 1.68 1.83 2yxsA1 LYS 150 HE2 0.04 -0.02 0.09 -0.04 2.99 3.05 2yxsA1 LYS 150 HE3 0.02 0.07 0.06 -0.04 2.99 3.11 2yxsA1 VAL 151 H -0.00 0.41 0.17 -0.55 8.24 8.27 2yxsA1 VAL 151 HA -0.13 0.10 0.62 -0.75 4.13 3.97 2yxsA1 VAL 151 HB -0.53 0.04 -0.44 -0.04 2.12 1.16 2yxsA1 VAL 151 HG13 -0.13 0.01 -0.36 -0.04 0.97 0.45 2yxsA1 VAL 151 HG23 -0.69 0.01 -0.18 -0.04 0.95 0.04 2yxsA1 ASN 152 H -0.09 0.62 0.28 -0.55 8.53 8.79 2yxsA1 ASN 152 HA -0.03 0.19 0.93 -0.75 4.76 5.10 2yxsA1 ASN 152 HB2 0.02 -0.03 0.15 -0.04 2.88 2.98 2yxsA1 ASN 152 HB3 0.05 0.04 -0.02 -0.04 2.79 2.82 2yxsA1 ASN 152 HD21 0.00 -0.03 -0.08 -0.04 7.03 6.88 2yxsA1 ASN 152 HD22 -0.00 0.12 -0.00 -0.04 7.74 7.82 2yxsA1 ILE 153 H -0.05 0.30 0.09 -0.55 8.25 8.04 2yxsA1 ILE 153 HA -0.22 0.12 1.02 -0.75 4.18 4.35 2yxsA1 ILE 153 HB -0.10 0.08 0.03 -0.04 1.89 1.87 2yxsA1 ILE 153 HG12 -0.09 -0.02 -0.29 -0.04 1.49 1.05 2yxsA1 ILE 153 HG13 -0.08 0.01 -0.16 -0.04 1.21 0.94 2yxsA1 ILE 153 HG23 -0.13 -0.00 -0.22 -0.04 0.93 0.54 2yxsA1 ILE 153 HD13 -0.06 0.01 -0.27 -0.04 0.88 0.52 2yxsA1 HIS 154 H -0.24 0.55 0.46 -0.55 8.41 8.63 2yxsA1 HIS 154 HA -0.04 0.07 0.69 -0.75 4.63 4.60 2yxsA1 HIS 154 HB2 -0.08 0.03 0.01 -0.04 3.26 3.19 2yxsA1 HIS 154 HB3 -0.02 -0.03 0.02 -0.04 3.20 3.13 2yxsA1 HIS 154 HD2 -0.08 0.00 -0.40 -0.04 6.97 6.44 2yxsA1 HIS 154 HE1 -0.05 0.00 -0.13 -0.04 7.75 7.52 2yxsA1 SER 155 H -0.04 0.41 0.32 -0.55 8.46 8.61 2yxsA1 SER 155 HA -0.13 0.40 0.78 -0.75 4.49 4.78 2yxsA1 SER 155 HB2 -0.25 0.03 0.03 -0.04 3.95 3.72 2yxsA1 SER 155 HB3 0.10 0.05 -0.17 -0.04 3.93 3.87 2yxsA1 ILE 156 H -0.25 0.55 0.39 -0.55 8.25 8.39 2yxsA1 ILE 156 HA -0.20 0.24 1.06 -0.75 4.18 4.53 2yxsA1 ILE 156 HB -0.18 -0.05 0.18 -0.04 1.89 1.80 2yxsA1 ILE 156 HG12 -0.18 0.02 -0.06 -0.04 1.49 1.22 2yxsA1 ILE 156 HG13 -0.24 -0.08 -0.42 -0.04 1.21 0.43 2yxsA1 ILE 156 HG23 -0.22 0.01 -0.10 -0.04 0.93 0.58 2yxsA1 ILE 156 HD13 -0.51 -0.00 -0.12 -0.04 0.88 0.20 2yxsA1 GLY 157 H -0.32 0.66 0.38 -0.55 8.43 8.60 2yxsA1 GLY 157 HA2 -0.10 0.25 0.78 -0.51 4.01 4.43 2yxsA1 GLY 157 HA3 -0.14 -0.02 0.28 -0.51 4.01 3.62 2yxsA1 PHE 158 H 0.14 0.50 0.29 -0.55 8.34 8.71 2yxsA1 PHE 158 HA 0.02 0.35 1.12 -0.75 4.62 5.36 2yxsA1 PHE 158 HB2 0.01 0.02 0.07 -0.04 3.15 3.21 2yxsA1 PHE 158 HB3 0.02 -0.01 0.01 -0.04 3.06 3.03 2yxsA1 PHE 158 HD2 0.02 0.13 -0.03 -0.04 7.28 7.36 2yxsA1 PHE 158 HE2 0.04 0.02 -0.08 -0.04 7.38 7.32 2yxsA1 PHE 158 HZ 0.06 -0.03 -0.10 -0.04 7.32 7.22 2yxsA1 SER 159 H 0.14 0.65 0.32 -0.55 8.46 9.02 2yxsA1 SER 159 HA 0.08 0.05 0.91 -0.75 4.49 4.77 2yxsA1 SER 159 HB2 0.04 -0.01 -0.10 -0.04 3.95 3.83 2yxsA1 SER 159 HB3 0.05 -0.01 0.16 -0.04 3.93 4.08 2yxsA1 GLY 160 H 0.06 0.07 0.10 -0.55 8.43 8.11 2yxsA1 GLY 160 HA2 0.06 0.16 0.48 -0.51 4.01 4.20 2yxsA1 GLY 160 HA3 0.04 -0.02 0.31 -0.51 4.01 3.82 2yxsA1 PRO 161 HA 0.03 0.21 0.32 -0.51 4.44 4.49 2yxsA1 PRO 161 HB2 0.02 -0.09 0.00 -0.04 2.28 2.17 2yxsA1 PRO 161 HB3 0.02 0.15 0.13 -0.04 2.02 2.27 2yxsA1 PRO 161 HG2 0.02 -0.04 -0.06 -0.04 2.03 1.91 2yxsA1 PRO 161 HG3 0.03 0.14 -0.25 -0.04 2.03 1.91 2yxsA1 PRO 161 HD2 0.02 0.01 0.15 -0.04 3.68 3.82 2yxsA1 PRO 161 HD3 0.04 0.12 0.19 -0.04 3.65 3.96 2yxsA1 SER 162 H 0.02 0.04 -0.26 -0.55 8.46 7.71 2yxsA1 SER 162 HA 0.01 0.23 0.71 -0.75 4.49 4.69 2yxsA1 SER 162 HB2 0.01 -0.03 -0.01 -0.04 3.95 3.88 2yxsA1 SER 162 HB3 0.01 0.00 0.12 -0.04 3.93 4.02 2yxsA1 SER 163 H 0.02 0.38 -0.49 -0.55 8.46 7.83 2yxsA1 SER 163 HA 0.02 -0.01 0.37 -0.75 4.49 4.11 2yxsA1 SER 163 HB2 0.03 0.10 -0.00 -0.04 3.95 4.03 2yxsA1 SER 163 HB3 0.03 -0.02 -0.02 -0.04 3.93 3.87 2yxsA1 GLY 164 H 0.02 0.24 0.07 -0.55 8.43 8.21 2yxsA1 GLY 164 HA2 0.01 0.05 0.14 -0.51 4.01 3.71 2yxsA1 GLY 164 HA3 0.01 0.20 0.38 -0.51 4.01 4.09