============================================================================= 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 2.176 12.928 1.851 -99.200 -91.000 TRP6 25 1.020 3.526 14.492 2.991 -99.200 -91.000 HIS 50 0.900 -7.608 -10.437 8.148 -99.200 -91.000 TYR 56 0.840 -8.249 -12.248 -4.371 -99.200 -91.000 PHE 68 1.000 -6.248 -8.914 -1.731 -99.200 -91.000 PHE 70 1.000 3.088 -9.880 -10.863 -99.200 -91.000 HIS 105 0.900 -2.090 5.170 9.011 -99.200 -91.000 TRP 106 1.040 -4.123 7.199 3.634 -99.200 -91.000 TRP6 106 1.020 -5.724 6.561 2.025 -99.200 -91.000 HIS 108 0.900 5.753 2.959 7.613 -99.200 -91.000 HIS 112 0.900 1.913 -2.581 7.329 -99.200 -91.000 HIS 116 0.900 4.202 -8.848 7.585 -99.200 -91.000 TYR 120 0.840 7.772 -1.909 -1.005 -99.200 -91.000 HIS 122 0.900 10.259 -7.821 -5.546 -99.200 -91.000 PHE 144 1.000 6.162 9.874 5.260 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xaxA18 SER 3 H 0.00 0.65 0.41 -0.55 8.46 8.97 1xaxA18 SER 3 HA 0.00 -0.02 0.25 -0.75 4.49 3.97 1xaxA18 SER 3 HB2 0.01 -0.08 -0.00 -0.04 3.95 3.84 1xaxA18 SER 3 HB3 0.01 0.01 0.05 -0.04 3.93 3.96 1xaxA18 VAL 4 H 0.01 0.15 0.04 -0.55 8.24 7.89 1xaxA18 VAL 4 HA 0.01 0.31 0.85 -0.75 4.13 4.55 1xaxA18 VAL 4 HB 0.02 -0.05 -0.04 -0.04 2.12 2.01 1xaxA18 VAL 4 HG13 0.01 0.03 -0.15 -0.04 0.97 0.81 1xaxA18 VAL 4 HG23 0.02 -0.00 0.08 -0.04 0.95 1.00 1xaxA18 LEU 5 H 0.01 0.91 0.28 -0.55 8.37 9.02 1xaxA18 LEU 5 HA 0.02 0.11 0.60 -0.75 4.35 4.33 1xaxA18 LEU 5 HB2 0.01 0.10 0.10 -0.04 1.64 1.81 1xaxA18 LEU 5 HB3 0.01 -0.11 0.22 -0.04 1.64 1.73 1xaxA18 LEU 5 HG 0.02 0.03 -0.04 -0.04 1.64 1.61 1xaxA18 LEU 5 HD13 0.01 0.00 -0.06 -0.04 0.93 0.85 1xaxA18 LEU 5 HD23 0.02 -0.01 -0.08 -0.04 0.89 0.78 1xaxA18 VAL 6 H 0.03 0.42 0.16 -0.55 8.24 8.30 1xaxA18 VAL 6 HA 0.04 0.42 1.01 -0.75 4.13 4.85 1xaxA18 VAL 6 HB 0.07 -0.01 -0.01 -0.04 2.12 2.13 1xaxA18 VAL 6 HG13 0.05 0.01 -0.22 -0.04 0.97 0.77 1xaxA18 VAL 6 HG23 0.06 -0.01 0.01 -0.04 0.95 0.97 1xaxA18 ASP 7 H 0.05 0.65 0.33 -0.55 8.40 8.87 1xaxA18 ASP 7 HA 0.05 0.18 0.98 -0.75 4.63 5.09 1xaxA18 ASP 7 HB2 0.03 0.03 -0.13 -0.04 2.71 2.60 1xaxA18 ASP 7 HB3 0.04 -0.08 0.22 -0.04 2.70 2.83 1xaxA18 LEU 8 H 0.10 0.17 0.06 -0.55 8.37 8.15 1xaxA18 LEU 8 HA 0.11 0.29 0.95 -0.75 4.35 4.95 1xaxA18 LEU 8 HB2 0.45 -0.01 -0.09 -0.04 1.64 1.95 1xaxA18 LEU 8 HB3 0.26 0.00 -0.07 -0.04 1.64 1.79 1xaxA18 LEU 8 HG 0.14 -0.00 0.11 -0.04 1.64 1.85 1xaxA18 LEU 8 HD13 0.34 -0.01 -0.27 -0.04 0.93 0.94 1xaxA18 LEU 8 HD23 0.19 -0.01 -0.10 -0.04 0.89 0.93 1xaxA18 GLN 9 H 0.08 0.50 0.26 -0.55 8.47 8.76 1xaxA18 GLN 9 HA 0.11 0.08 0.86 -0.75 4.36 4.66 1xaxA18 GLN 9 HB2 0.05 0.07 0.04 -0.04 2.15 2.27 1xaxA18 GLN 9 HB3 0.05 0.05 -0.12 -0.04 2.02 1.96 1xaxA18 GLN 9 HG2 0.02 0.04 0.40 -0.04 2.40 2.82 1xaxA18 GLN 9 HG3 0.03 -0.01 -0.01 -0.04 2.39 2.35 1xaxA18 GLN 9 HE21 0.02 -0.06 -0.04 -0.04 6.97 6.85 1xaxA18 GLN 9 HE22 0.01 0.24 -0.15 -0.04 7.69 7.75 1xaxA18 ILE 10 H 0.11 0.16 0.17 -0.55 8.25 8.14 1xaxA18 ILE 10 HA 0.03 0.06 0.71 -0.75 4.18 4.23 1xaxA18 ILE 10 HB 0.18 0.04 0.09 -0.04 1.89 2.15 1xaxA18 ILE 10 HG12 0.08 -0.00 -0.02 -0.04 1.49 1.51 1xaxA18 ILE 10 HG13 0.04 -0.14 0.00 -0.04 1.21 1.08 1xaxA18 ILE 10 HG23 0.07 0.01 0.01 -0.04 0.93 0.99 1xaxA18 ILE 10 HD13 0.03 0.02 0.05 -0.04 0.88 0.94 1xaxA18 ALA 11 H 0.01 0.32 0.29 -0.55 8.40 8.47 1xaxA18 ALA 11 HA 0.02 0.24 0.89 -0.75 4.34 4.73 1xaxA18 ALA 11 HB3 0.01 -0.07 0.15 -0.04 1.41 1.45 1xaxA18 THR 12 H 0.03 0.19 -0.27 -0.55 8.28 7.68 1xaxA18 THR 12 HA 0.01 0.20 0.91 -0.75 4.39 4.76 1xaxA18 THR 12 HB 0.02 -0.00 0.03 -0.04 4.32 4.33 1xaxA18 THR 12 HG23 0.01 -0.01 -0.13 -0.04 1.22 1.05 1xaxA18 GLU 13 H 0.01 0.13 0.13 -0.55 8.60 8.33 1xaxA18 GLU 13 HA 0.02 0.14 0.47 -0.75 4.29 4.16 1xaxA18 GLU 13 HB2 0.01 -0.05 0.17 -0.04 2.09 2.19 1xaxA18 GLU 13 HB3 0.01 0.05 -0.03 -0.04 1.99 1.98 1xaxA18 GLU 13 HG2 0.01 0.03 0.03 -0.04 2.34 2.37 1xaxA18 GLU 13 HG3 0.01 0.03 0.05 -0.04 2.34 2.39 1xaxA18 ASN 14 H 0.02 0.07 -0.07 -0.55 8.53 8.00 1xaxA18 ASN 14 HA 0.02 0.17 0.74 -0.75 4.76 4.93 1xaxA18 ASN 14 HB2 0.01 -0.03 -0.03 -0.04 2.88 2.80 1xaxA18 ASN 14 HB3 0.01 0.07 -0.01 -0.04 2.79 2.83 1xaxA18 ASN 14 HD21 0.01 -0.01 -0.08 -0.04 7.03 6.91 1xaxA18 ASN 14 HD22 0.01 0.01 0.01 -0.04 7.74 7.73 1xaxA18 ILE 15 H 0.03 0.20 0.06 -0.55 8.25 7.99 1xaxA18 ILE 15 HA 0.05 -0.07 0.42 -0.75 4.18 3.83 1xaxA18 ILE 15 HB 0.03 0.03 0.15 -0.04 1.89 2.07 1xaxA18 ILE 15 HG12 0.10 0.38 0.14 -0.04 1.49 2.07 1xaxA18 ILE 15 HG13 0.09 -0.11 0.03 -0.04 1.21 1.18 1xaxA18 ILE 15 HG23 0.05 -0.06 -0.21 -0.04 0.93 0.67 1xaxA18 ILE 15 HD13 0.06 -0.01 0.03 -0.04 0.88 0.92 1xaxA18 GLU 16 H 0.04 0.03 0.24 -0.55 8.60 8.36 1xaxA18 GLU 16 HA 0.01 0.23 0.77 -0.75 4.29 4.54 1xaxA18 GLU 16 HB2 0.02 -0.03 0.15 -0.04 2.09 2.18 1xaxA18 GLU 16 HB3 0.01 0.04 -0.03 -0.04 1.99 1.97 1xaxA18 GLU 16 HG2 0.00 0.00 0.02 -0.04 2.34 2.32 1xaxA18 GLU 16 HG3 0.01 0.04 0.06 -0.04 2.34 2.41 1xaxA18 GLY 17 H 0.05 -0.07 0.00 -0.55 8.43 7.87 1xaxA18 GLY 17 HA2 0.04 0.17 0.47 -0.51 4.01 4.18 1xaxA18 GLY 17 HA3 0.04 0.09 0.34 -0.51 4.01 3.97 1xaxA18 LEU 18 H 0.10 0.19 -0.15 -0.55 8.37 7.96 1xaxA18 LEU 18 HA 0.49 0.19 0.78 -0.75 4.35 5.06 1xaxA18 LEU 18 HB2 0.20 -0.11 0.11 -0.04 1.64 1.80 1xaxA18 LEU 18 HB3 0.57 0.09 0.03 -0.04 1.64 2.29 1xaxA18 LEU 18 HG 0.12 -0.06 -0.06 -0.04 1.64 1.61 1xaxA18 LEU 18 HD13 0.17 0.09 0.07 -0.04 0.93 1.21 1xaxA18 LEU 18 HD23 0.08 -0.07 -0.46 -0.04 0.89 0.40 1xaxA18 PRO 19 HA -0.13 0.07 0.29 -0.51 4.44 4.16 1xaxA18 PRO 19 HB2 -0.74 0.04 -0.07 -0.04 2.28 1.47 1xaxA18 PRO 19 HB3 -0.31 -0.01 0.13 -0.04 2.02 1.79 1xaxA18 PRO 19 HG2 -0.37 0.01 -0.09 -0.04 2.03 1.54 1xaxA18 PRO 19 HG3 -0.16 0.07 0.01 -0.04 2.03 1.91 1xaxA18 PRO 19 HD2 0.24 0.12 0.06 -0.04 3.68 4.06 1xaxA18 PRO 19 HD3 0.13 0.18 -0.11 -0.04 3.65 3.81 1xaxA18 THR 20 H -0.21 0.08 0.16 -0.55 8.28 7.77 1xaxA18 THR 20 HA -0.11 0.29 0.82 -0.75 4.39 4.63 1xaxA18 THR 20 HB -0.06 -0.05 0.13 -0.04 4.32 4.30 1xaxA18 THR 20 HG23 -0.04 0.05 0.02 -0.04 1.22 1.20 1xaxA18 GLU 21 H -0.06 0.25 0.16 -0.55 8.60 8.40 1xaxA18 GLU 21 HA -0.10 0.04 0.35 -0.75 4.29 3.84 1xaxA18 GLU 21 HB2 0.01 0.08 0.03 -0.04 2.09 2.17 1xaxA18 GLU 21 HB3 0.02 0.13 0.16 -0.04 1.99 2.26 1xaxA18 GLU 21 HG2 -0.02 -0.24 0.21 -0.04 2.34 2.25 1xaxA18 GLU 21 HG3 0.00 0.09 0.05 -0.04 2.34 2.44 1xaxA18 GLU 22 H -0.04 0.10 -0.10 -0.55 8.60 8.02 1xaxA18 GLU 22 HA -0.01 0.11 0.33 -0.75 4.29 3.98 1xaxA18 GLU 22 HB2 -0.03 -0.07 0.10 -0.04 2.09 2.05 1xaxA18 GLU 22 HB3 -0.02 0.08 -0.05 -0.04 1.99 1.96 1xaxA18 GLU 22 HG2 -0.00 0.07 0.01 -0.04 2.34 2.38 1xaxA18 GLU 22 HG3 -0.00 0.01 0.06 -0.04 2.34 2.37 1xaxA18 GLN 23 H -0.08 0.01 -0.31 -0.55 8.47 7.54 1xaxA18 GLN 23 HA -0.00 0.12 0.39 -0.75 4.36 4.11 1xaxA18 GLN 23 HB2 -0.15 -0.09 0.16 -0.04 2.15 2.03 1xaxA18 GLN 23 HB3 -0.17 0.03 0.01 -0.04 2.02 1.85 1xaxA18 GLN 23 HG2 -0.05 0.07 0.03 -0.04 2.40 2.41 1xaxA18 GLN 23 HG3 -0.08 -0.02 0.03 -0.04 2.39 2.29 1xaxA18 GLN 23 HE21 -0.11 0.03 0.00 -0.04 6.97 6.85 1xaxA18 GLN 23 HE22 -0.06 0.04 -0.00 -0.04 7.69 7.62 1xaxA18 ILE 24 H -0.25 0.41 0.00 -0.55 8.25 7.87 1xaxA18 ILE 24 HA -0.02 0.01 0.34 -0.75 4.18 3.75 1xaxA18 ILE 24 HB -0.30 -0.03 0.04 -0.04 1.89 1.56 1xaxA18 ILE 24 HG12 -1.42 -0.01 -0.08 -0.04 1.49 -0.06 1xaxA18 ILE 24 HG13 -0.68 -0.08 -0.00 -0.04 1.21 0.40 1xaxA18 ILE 24 HG23 0.10 0.01 -0.17 -0.04 0.93 0.83 1xaxA18 ILE 24 HD13 -2.09 -0.02 -0.48 -0.04 0.88 -1.74 1xaxA18 VAL 25 H -0.03 0.52 -0.04 -0.55 8.24 8.14 1xaxA18 VAL 25 HA 0.08 -0.09 0.34 -0.75 4.13 3.71 1xaxA18 VAL 25 HB 0.02 0.06 0.05 -0.04 2.12 2.21 1xaxA18 VAL 25 HG13 0.04 -0.00 -0.11 -0.04 0.97 0.86 1xaxA18 VAL 25 HG23 0.04 -0.02 0.05 -0.04 0.95 0.98 1xaxA18 GLN 26 H 0.04 0.51 -0.10 -0.55 8.47 8.38 1xaxA18 GLN 26 HA 0.04 -0.02 0.38 -0.75 4.36 4.00 1xaxA18 GLN 26 HB2 0.04 -0.02 0.20 -0.04 2.15 2.33 1xaxA18 GLN 26 HB3 0.08 -0.01 0.21 -0.04 2.02 2.25 1xaxA18 GLN 26 HG2 0.05 0.03 -0.18 -0.04 2.40 2.27 1xaxA18 GLN 26 HG3 0.03 -0.03 0.01 -0.04 2.39 2.37 1xaxA18 GLN 26 HE21 0.03 -0.03 -0.03 -0.04 6.97 6.89 1xaxA18 GLN 26 HE22 0.02 0.02 -0.03 -0.04 7.69 7.67 1xaxA18 TRP 27 H 0.23 0.80 0.03 -0.55 7.97 8.48 1xaxA18 TRP 27 HA 0.02 0.02 0.34 -0.75 4.62 4.24 1xaxA18 TRP 27 HB2 -0.01 -0.08 0.05 -0.04 3.23 3.15 1xaxA18 TRP 27 HB3 -0.04 0.18 0.09 -0.04 3.23 3.42 1xaxA18 TRP 27 HD1 0.00 -0.01 0.03 -0.04 7.22 7.20 1xaxA18 TRP 27 HE1 -0.02 -0.00 -0.61 -0.04 10.20 9.52 1xaxA18 TRP 27 HE3 0.04 0.00 -0.02 -0.04 7.59 7.56 1xaxA18 TRP 27 HZ2 0.39 -0.04 -0.13 -0.04 7.44 7.62 1xaxA18 TRP 27 HZ3 0.06 0.04 -0.03 -0.04 7.13 7.16 1xaxA18 TRP 27 HH2 0.18 0.10 -0.09 -0.04 7.19 7.34 1xaxA18 ALA 28 H 0.29 0.61 0.02 -0.55 8.40 8.76 1xaxA18 ALA 28 HA -0.42 0.14 0.50 -0.75 4.34 3.81 1xaxA18 ALA 28 HB3 0.22 -0.02 0.11 -0.04 1.41 1.67 1xaxA18 THR 29 H 0.07 0.13 0.13 -0.55 8.28 8.06 1xaxA18 THR 29 HA 0.02 -0.01 0.36 -0.75 4.39 4.00 1xaxA18 THR 29 HB 0.03 0.04 -0.07 -0.04 4.32 4.29 1xaxA18 THR 29 HG23 0.05 -0.02 -0.06 -0.04 1.22 1.14 1xaxA18 GLY 30 H 0.01 0.70 -0.10 -0.55 8.43 8.50 1xaxA18 GLY 30 HA2 -0.00 -0.07 0.37 -0.51 4.01 3.79 1xaxA18 GLY 30 HA3 0.00 0.10 0.39 -0.51 4.01 4.00 1xaxA18 ALA 31 H -0.11 0.35 -0.55 -0.55 8.40 7.54 1xaxA18 ALA 31 HA -0.10 0.01 0.46 -0.75 4.34 3.96 1xaxA18 ALA 31 HB3 -0.29 0.03 0.12 -0.04 1.41 1.23 1xaxA18 VAL 32 H -0.07 0.31 -0.39 -0.55 8.24 7.54 1xaxA18 VAL 32 HA -0.06 0.12 0.61 -0.75 4.13 4.04 1xaxA18 VAL 32 HB -0.04 -0.04 0.01 -0.04 2.12 2.00 1xaxA18 VAL 32 HG13 -0.00 -0.01 0.03 -0.04 0.97 0.96 1xaxA18 VAL 32 HG23 -0.00 -0.04 0.10 -0.04 0.95 0.97 1xaxA18 GLN 33 H -0.03 0.31 -0.43 -0.55 8.47 7.77 1xaxA18 GLN 33 HA -0.01 0.06 0.86 -0.75 4.36 4.51 1xaxA18 GLN 33 HB2 -0.00 0.06 -0.07 -0.04 2.15 2.10 1xaxA18 GLN 33 HB3 -0.00 0.05 0.12 -0.04 2.02 2.14 1xaxA18 GLN 33 HG2 0.00 -0.02 0.03 -0.04 2.40 2.37 1xaxA18 GLN 33 HG3 -0.00 -0.14 0.10 -0.04 2.39 2.31 1xaxA18 GLN 33 HE21 0.00 -0.03 -0.19 -0.04 6.97 6.71 1xaxA18 GLN 33 HE22 -0.00 0.23 -0.33 -0.04 7.69 7.54 1xaxA18 PRO 34 HA -0.02 0.11 0.39 -0.51 4.44 4.42 1xaxA18 PRO 34 HB2 -0.02 -0.02 -0.04 -0.04 2.28 2.15 1xaxA18 PRO 34 HB3 -0.03 0.08 0.07 -0.04 2.02 2.09 1xaxA18 PRO 34 HG2 -0.03 -0.07 -0.06 -0.04 2.03 1.83 1xaxA18 PRO 34 HG3 -0.04 0.17 -0.01 -0.04 2.03 2.11 1xaxA18 PRO 34 HD2 -0.03 0.17 -0.57 -0.04 3.68 3.20 1xaxA18 PRO 34 HD3 -0.05 0.27 -0.68 -0.04 3.65 3.16 1xaxA18 GLU 35 H -0.02 0.02 -0.38 -0.55 8.60 7.67 1xaxA18 GLU 35 HA -0.01 0.19 0.81 -0.75 4.29 4.53 1xaxA18 GLU 35 HB2 -0.01 -0.07 0.04 -0.04 2.09 2.01 1xaxA18 GLU 35 HB3 -0.01 0.03 -0.04 -0.04 1.99 1.93 1xaxA18 GLU 35 HG2 -0.01 0.02 -0.06 -0.04 2.34 2.25 1xaxA18 GLU 35 HG3 -0.02 -0.02 -0.17 -0.04 2.34 2.08 1xaxA18 GLY 36 H -0.01 -0.01 -0.12 -0.55 8.43 7.74 1xaxA18 GLY 36 HA2 -0.00 0.00 0.32 -0.51 4.01 3.82 1xaxA18 GLY 36 HA3 -0.00 0.21 0.78 -0.51 4.01 4.48 1xaxA18 ASN 37 H -0.00 0.17 0.13 -0.55 8.53 8.28 1xaxA18 ASN 37 HA -0.00 0.23 0.79 -0.75 4.76 5.02 1xaxA18 ASN 37 HB2 -0.00 0.02 -0.05 -0.04 2.88 2.80 1xaxA18 ASN 37 HB3 -0.00 -0.03 0.03 -0.04 2.79 2.75 1xaxA18 ASN 37 HD21 -0.00 0.01 -0.02 -0.04 7.03 6.97 1xaxA18 ASN 37 HD22 -0.00 -0.03 0.02 -0.04 7.74 7.68 1xaxA18 GLU 38 H -0.00 0.18 0.10 -0.55 8.60 8.33 1xaxA18 GLU 38 HA 0.00 0.23 1.04 -0.75 4.29 4.80 1xaxA18 GLU 38 HB2 -0.00 0.05 0.04 -0.04 2.09 2.14 1xaxA18 GLU 38 HB3 -0.00 0.04 0.02 -0.04 1.99 2.00 1xaxA18 GLU 38 HG2 -0.01 -0.04 0.24 -0.04 2.34 2.49 1xaxA18 GLU 38 HG3 -0.01 -0.00 0.09 -0.04 2.34 2.38 1xaxA18 VAL 39 H 0.00 1.04 0.33 -0.55 8.24 9.06 1xaxA18 VAL 39 HA -0.02 0.04 0.45 -0.75 4.13 3.85 1xaxA18 VAL 39 HB -0.00 -0.05 -0.10 -0.04 2.12 1.93 1xaxA18 VAL 39 HG13 0.00 -0.01 -0.31 -0.04 0.97 0.61 1xaxA18 VAL 39 HG23 0.01 -0.03 -0.26 -0.04 0.95 0.64 1xaxA18 GLU 40 H -0.03 0.15 -0.01 -0.55 8.60 8.17 1xaxA18 GLU 40 HA 0.01 0.06 0.57 -0.75 4.29 4.16 1xaxA18 GLU 40 HB2 0.00 0.09 0.07 -0.04 2.09 2.21 1xaxA18 GLU 40 HB3 0.00 0.05 -0.01 -0.04 1.99 1.99 1xaxA18 GLU 40 HG2 -0.02 0.11 -0.14 -0.04 2.34 2.26 1xaxA18 GLU 40 HG3 -0.05 -0.25 0.24 -0.04 2.34 2.24 1xaxA18 MET 41 H 0.02 0.32 0.03 -0.55 8.47 8.29 1xaxA18 MET 41 HA -0.02 0.22 1.02 -0.75 4.52 4.99 1xaxA18 MET 41 HB2 0.04 -0.09 -0.10 -0.04 2.15 1.97 1xaxA18 MET 41 HB3 0.01 0.14 -0.04 -0.04 2.03 2.10 1xaxA18 MET 41 HG2 0.01 0.07 -0.19 -0.04 2.63 2.48 1xaxA18 MET 41 HG3 -0.01 -0.17 -0.76 -0.04 2.56 1.57 1xaxA18 MET 41 HE3 0.14 0.02 -0.15 -0.04 2.10 2.07 1xaxA18 THR 42 H 0.00 0.94 0.38 -0.55 8.28 9.06 1xaxA18 THR 42 HA 0.03 0.02 1.00 -0.75 4.39 4.68 1xaxA18 THR 42 HB 0.02 -0.12 0.11 -0.04 4.32 4.28 1xaxA18 THR 42 HG23 0.03 0.04 0.06 -0.04 1.22 1.31 1xaxA18 VAL 43 H 0.03 1.07 0.36 -0.55 8.24 9.15 1xaxA18 VAL 43 HA -0.06 0.11 0.89 -0.75 4.13 4.31 1xaxA18 VAL 43 HB 0.08 -0.13 -0.03 -0.04 2.12 1.99 1xaxA18 VAL 43 HG13 -0.09 -0.01 -0.23 -0.04 0.97 0.61 1xaxA18 VAL 43 HG23 0.05 0.03 -0.45 -0.04 0.95 0.54 1xaxA18 ARG 44 H -0.12 0.29 0.03 -0.55 8.46 8.11 1xaxA18 ARG 44 HA -0.03 0.25 1.07 -0.75 4.34 4.88 1xaxA18 ARG 44 HB2 -0.08 0.08 0.05 -0.04 1.90 1.91 1xaxA18 ARG 44 HB3 -0.11 -0.09 0.21 -0.04 1.80 1.78 1xaxA18 ARG 44 HG2 -0.00 -0.06 -0.12 -0.04 1.67 1.45 1xaxA18 ARG 44 HG3 0.00 0.05 0.05 -0.04 1.67 1.74 1xaxA18 ARG 44 HD2 0.05 0.02 -0.04 -0.04 3.22 3.20 1xaxA18 ARG 44 HD3 0.06 -0.03 -0.07 -0.04 3.22 3.14 1xaxA18 ILE 45 H -0.05 0.86 0.29 -0.55 8.25 8.80 1xaxA18 ILE 45 HA -0.14 0.14 0.87 -0.75 4.18 4.29 1xaxA18 ILE 45 HB -0.09 -0.13 0.21 -0.04 1.89 1.84 1xaxA18 ILE 45 HG12 -0.70 0.01 -0.15 -0.04 1.49 0.60 1xaxA18 ILE 45 HG13 -0.38 0.01 -0.28 -0.04 1.21 0.52 1xaxA18 ILE 45 HG23 -0.18 -0.01 -0.24 -0.04 0.93 0.46 1xaxA18 ILE 45 HD13 -0.10 -0.01 -0.32 -0.04 0.88 0.41 1xaxA18 VAL 46 H -0.06 0.78 0.27 -0.55 8.24 8.68 1xaxA18 VAL 46 HA -0.02 0.10 0.82 -0.75 4.13 4.28 1xaxA18 VAL 46 HB 0.00 0.07 -0.21 -0.04 2.12 1.94 1xaxA18 VAL 46 HG13 0.02 0.06 -0.13 -0.04 0.97 0.88 1xaxA18 VAL 46 HG23 0.01 0.02 0.10 -0.04 0.95 1.04 1xaxA18 ASP 47 H -0.01 0.25 0.20 -0.55 8.40 8.29 1xaxA18 ASP 47 HA -0.04 -0.18 0.49 -0.75 4.63 4.16 1xaxA18 ASP 47 HB2 -0.02 0.15 0.22 -0.04 2.71 3.02 1xaxA18 ASP 47 HB3 -0.03 -0.14 0.04 -0.04 2.70 2.53 1xaxA18 GLU 48 H -0.07 0.06 0.28 -0.55 8.60 8.33 1xaxA18 GLU 48 HA -0.13 0.23 0.51 -0.75 4.29 4.14 1xaxA18 GLU 48 HB2 -0.12 -0.10 0.28 -0.04 2.09 2.11 1xaxA18 GLU 48 HB3 -0.26 0.06 0.13 -0.04 1.99 1.88 1xaxA18 GLU 48 HG2 -0.64 0.10 0.07 -0.04 2.34 1.82 1xaxA18 GLU 48 HG3 -0.09 0.06 0.21 -0.04 2.34 2.48 1xaxA18 ALA 49 H -0.13 0.07 0.01 -0.55 8.40 7.81 1xaxA18 ALA 49 HA -0.11 0.14 0.35 -0.75 4.34 3.96 1xaxA18 ALA 49 HB3 -0.04 0.03 0.05 -0.04 1.41 1.41 1xaxA18 GLU 50 H -0.02 -0.05 -0.36 -0.55 8.60 7.63 1xaxA18 GLU 50 HA 0.03 0.10 0.37 -0.75 4.29 4.04 1xaxA18 GLU 50 HB2 0.01 -0.04 0.06 -0.04 2.09 2.08 1xaxA18 GLU 50 HB3 0.03 0.08 -0.02 -0.04 1.99 2.04 1xaxA18 GLU 50 HG2 0.01 -0.02 0.02 -0.04 2.34 2.30 1xaxA18 GLU 50 HG3 0.00 -0.07 0.07 -0.04 2.34 2.30 1xaxA18 SER 51 H 0.03 0.73 -0.15 -0.55 8.46 8.53 1xaxA18 SER 51 HA 0.14 -0.00 0.38 -0.75 4.49 4.25 1xaxA18 SER 51 HB2 0.17 -0.03 -0.04 -0.04 3.95 4.01 1xaxA18 SER 51 HB3 0.05 0.04 0.02 -0.04 3.93 4.00 1xaxA18 HIS 52 H 0.23 0.79 0.03 -0.55 8.41 8.92 1xaxA18 HIS 52 HA 0.07 0.01 0.38 -0.75 4.63 4.34 1xaxA18 HIS 52 HB2 0.03 0.04 0.09 -0.04 3.26 3.38 1xaxA18 HIS 52 HB3 0.03 -0.03 0.04 -0.04 3.20 3.19 1xaxA18 HIS 52 HD2 0.02 -0.02 -0.01 -0.04 6.97 6.91 1xaxA18 HIS 52 HE1 0.01 -0.03 0.18 -0.04 7.75 7.86 1xaxA18 GLU 53 H 0.13 0.36 -0.53 -0.55 8.60 8.01 1xaxA18 GLU 53 HA 0.07 0.04 0.47 -0.75 4.29 4.11 1xaxA18 GLU 53 HB2 0.06 0.12 0.26 -0.04 2.09 2.49 1xaxA18 GLU 53 HB3 0.06 -0.02 -0.01 -0.04 1.99 1.97 1xaxA18 GLU 53 HG2 0.03 -0.06 -0.03 -0.04 2.34 2.24 1xaxA18 GLU 53 HG3 0.04 -0.00 0.01 -0.04 2.34 2.35 1xaxA18 LEU 54 H 0.12 0.85 0.15 -0.55 8.37 8.95 1xaxA18 LEU 54 HA 0.12 0.03 0.38 -0.75 4.35 4.12 1xaxA18 LEU 54 HB2 0.12 -0.04 0.09 -0.04 1.64 1.78 1xaxA18 LEU 54 HB3 0.21 0.05 0.18 -0.04 1.64 2.04 1xaxA18 LEU 54 HG 0.33 0.03 -0.36 -0.04 1.64 1.60 1xaxA18 LEU 54 HD13 0.10 -0.01 -0.03 -0.04 0.93 0.95 1xaxA18 LEU 54 HD23 0.19 -0.01 -0.07 -0.04 0.89 0.96 1xaxA18 ASN 55 H 0.27 0.75 -0.05 -0.55 8.53 8.96 1xaxA18 ASN 55 HA -0.11 0.03 0.32 -0.75 4.76 4.24 1xaxA18 ASN 55 HB2 0.57 -0.00 0.04 -0.04 2.88 3.45 1xaxA18 ASN 55 HB3 0.14 0.03 0.10 -0.04 2.79 3.02 1xaxA18 ASN 55 HD21 0.01 0.73 0.12 -0.04 7.03 7.85 1xaxA18 ASN 55 HD22 0.01 -0.12 -0.02 -0.04 7.74 7.57 1xaxA18 LEU 56 H 0.00 0.47 -0.19 -0.55 8.37 8.10 1xaxA18 LEU 56 HA -0.19 -0.29 0.65 -0.75 4.35 3.76 1xaxA18 LEU 56 HB2 -0.01 0.28 0.16 -0.04 1.64 2.02 1xaxA18 LEU 56 HB3 -0.05 0.03 0.06 -0.04 1.64 1.64 1xaxA18 LEU 56 HG -0.08 -0.14 0.00 -0.04 1.64 1.38 1xaxA18 LEU 56 HD13 -0.05 0.06 -0.28 -0.04 0.93 0.62 1xaxA18 LEU 56 HD23 -0.02 0.01 -0.01 -0.04 0.89 0.84 1xaxA18 THR 57 H 0.00 0.35 -0.46 -0.55 8.28 7.63 1xaxA18 THR 57 HA -0.00 -0.02 0.40 -0.75 4.39 4.02 1xaxA18 THR 57 HB 0.08 0.02 0.28 -0.04 4.32 4.66 1xaxA18 THR 57 HG23 0.06 -0.04 -0.11 -0.04 1.22 1.09 1xaxA18 TYR 58 H -0.10 0.29 -0.32 -0.55 8.29 7.61 1xaxA18 TYR 58 HA -0.06 0.18 0.95 -0.75 4.56 4.89 1xaxA18 TYR 58 HB2 -0.08 -0.04 0.04 -0.04 3.06 2.93 1xaxA18 TYR 58 HB3 -0.08 -0.04 -0.05 -0.04 2.98 2.77 1xaxA18 TYR 58 HD2 -0.19 0.10 -0.15 -0.04 7.15 6.87 1xaxA18 TYR 58 HE2 -1.13 -0.05 -0.08 -0.04 6.85 5.55 1xaxA18 ARG 59 H -1.02 0.40 0.22 -0.55 8.46 7.51 1xaxA18 ARG 59 HA -0.30 0.22 0.98 -0.75 4.34 4.48 1xaxA18 ARG 59 HB2 -0.39 0.01 0.03 -0.04 1.90 1.51 1xaxA18 ARG 59 HB3 -1.78 -0.03 0.05 -0.04 1.80 -0.00 1xaxA18 ARG 59 HG2 -0.40 -0.01 -0.10 -0.04 1.67 1.13 1xaxA18 ARG 59 HG3 -0.41 -0.12 -0.41 -0.04 1.67 0.70 1xaxA18 ARG 59 HD2 -0.14 -0.02 -0.27 -0.04 3.22 2.75 1xaxA18 ARG 59 HD3 -0.18 0.07 -0.34 -0.04 3.22 2.73 1xaxA18 GLY 60 H -0.37 0.07 0.28 -0.55 8.43 7.86 1xaxA18 GLY 60 HA2 -0.13 -0.10 0.46 -0.51 4.01 3.74 1xaxA18 GLY 60 HA3 -0.12 0.15 0.57 -0.51 4.01 4.10 1xaxA18 LYS 61 H -0.14 0.03 -0.11 -0.55 8.42 7.65 1xaxA18 LYS 61 HA -0.07 0.12 0.59 -0.75 4.32 4.21 1xaxA18 LYS 61 HB2 -0.05 0.02 0.03 -0.04 1.87 1.82 1xaxA18 LYS 61 HB3 -0.10 0.18 -0.30 -0.04 1.79 1.53 1xaxA18 LYS 61 HG2 -0.12 0.06 -0.11 -0.04 1.46 1.24 1xaxA18 LYS 61 HG3 -0.11 -0.13 0.04 -0.04 1.46 1.22 1xaxA18 LYS 61 HD2 0.06 -0.04 0.05 -0.04 1.69 1.71 1xaxA18 LYS 61 HD3 -0.01 -0.02 -0.02 -0.04 1.68 1.58 1xaxA18 LYS 61 HE2 -0.01 0.02 0.01 -0.04 2.99 2.96 1xaxA18 LYS 61 HE3 0.05 0.10 0.07 -0.04 2.99 3.17 1xaxA18 ASP 62 H -0.05 0.19 0.11 -0.55 8.40 8.10 1xaxA18 ASP 62 HA -0.09 0.21 0.99 -0.75 4.63 4.98 1xaxA18 ASP 62 HB2 -0.12 -0.02 0.12 -0.04 2.71 2.64 1xaxA18 ASP 62 HB3 -0.07 0.01 0.02 -0.04 2.70 2.62 1xaxA18 ARG 63 H -0.12 0.27 0.25 -0.55 8.46 8.31 1xaxA18 ARG 63 HA -0.02 0.10 0.41 -0.75 4.34 4.08 1xaxA18 ARG 63 HB2 -0.02 -0.02 -0.42 -0.04 1.90 1.41 1xaxA18 ARG 63 HB3 0.01 0.03 -0.10 -0.04 1.80 1.70 1xaxA18 ARG 63 HG2 -0.00 -0.02 0.03 -0.04 1.67 1.63 1xaxA18 ARG 63 HG3 -0.01 -0.04 0.19 -0.04 1.67 1.78 1xaxA18 ARG 63 HD2 -0.02 0.01 0.12 -0.04 3.22 3.29 1xaxA18 ARG 63 HD3 -0.02 -0.04 -0.23 -0.04 3.22 2.89 1xaxA18 PRO 64 HA 0.04 0.02 0.36 -0.51 4.44 4.36 1xaxA18 PRO 64 HB2 0.05 0.02 0.24 -0.04 2.28 2.55 1xaxA18 PRO 64 HB3 0.04 0.02 0.14 -0.04 2.02 2.17 1xaxA18 PRO 64 HG2 0.06 0.06 0.09 -0.04 2.03 2.20 1xaxA18 PRO 64 HG3 0.03 0.05 0.10 -0.04 2.03 2.17 1xaxA18 PRO 64 HD2 0.02 0.15 0.17 -0.04 3.68 3.98 1xaxA18 PRO 64 HD3 0.02 0.12 0.15 -0.04 3.65 3.90 1xaxA18 THR 65 H -0.01 0.76 0.58 -0.55 8.28 9.06 1xaxA18 THR 65 HA -0.02 0.10 0.83 -0.75 4.39 4.55 1xaxA18 THR 65 HB -0.04 0.03 -0.01 -0.04 4.32 4.26 1xaxA18 THR 65 HG23 -0.01 -0.08 -0.28 -0.04 1.22 0.80 1xaxA18 ASN 66 H 0.01 0.23 0.12 -0.55 8.53 8.35 1xaxA18 ASN 66 HA 0.22 0.11 0.59 -0.75 4.76 4.92 1xaxA18 ASN 66 HB2 0.03 -0.15 0.20 -0.04 2.88 2.92 1xaxA18 ASN 66 HB3 0.04 0.04 0.12 -0.04 2.79 2.95 1xaxA18 ASN 66 HD21 -0.04 0.07 0.01 -0.04 7.03 7.03 1xaxA18 ASN 66 HD22 -0.01 -0.08 0.03 -0.04 7.74 7.64 1xaxA18 VAL 67 H 0.00 0.07 -0.41 -0.55 8.24 7.35 1xaxA18 VAL 67 HA -0.01 0.29 0.99 -0.75 4.13 4.65 1xaxA18 VAL 67 HB -0.11 -0.03 0.17 -0.04 2.12 2.11 1xaxA18 VAL 67 HG13 -0.11 0.04 -0.24 -0.04 0.97 0.62 1xaxA18 VAL 67 HG23 0.08 -0.10 -0.07 -0.04 0.95 0.83 1xaxA18 LEU 68 H -0.02 0.17 0.12 -0.55 8.37 8.10 1xaxA18 LEU 68 HA -0.00 0.10 0.62 -0.75 4.35 4.31 1xaxA18 LEU 68 HB2 0.11 -0.06 0.03 -0.04 1.64 1.67 1xaxA18 LEU 68 HB3 0.20 0.13 0.02 -0.04 1.64 1.95 1xaxA18 LEU 68 HG -0.01 0.05 0.02 -0.04 1.64 1.66 1xaxA18 LEU 68 HD13 -0.17 -0.03 -0.10 -0.04 0.93 0.58 1xaxA18 LEU 68 HD23 0.11 -0.01 -0.15 -0.04 0.89 0.80 1xaxA18 SER 69 H 0.04 0.19 0.21 -0.55 8.46 8.36 1xaxA18 SER 69 HA -0.13 -0.00 1.00 -0.75 4.49 4.60 1xaxA18 SER 69 HB2 -0.03 0.20 0.15 -0.04 3.95 4.23 1xaxA18 SER 69 HB3 0.03 -0.02 0.09 -0.04 3.93 3.99 1xaxA18 PHE 70 H -0.02 0.26 -0.20 -0.55 8.34 7.82 1xaxA18 PHE 70 HA 0.12 0.24 0.80 -0.75 4.62 5.02 1xaxA18 PHE 70 HB2 0.06 -0.15 0.01 -0.04 3.15 3.03 1xaxA18 PHE 70 HB3 0.17 0.07 -0.04 -0.04 3.06 3.22 1xaxA18 PHE 70 HD2 0.04 0.08 -0.49 -0.04 7.28 6.87 1xaxA18 PHE 70 HE2 0.08 -0.03 -0.16 -0.04 7.38 7.23 1xaxA18 PHE 70 HZ 0.17 -0.05 -0.06 -0.04 7.32 7.34 1xaxA18 PRO 71 HA 0.11 -0.04 0.50 -0.51 4.44 4.50 1xaxA18 PRO 71 HB2 0.23 0.15 -0.00 -0.04 2.28 2.62 1xaxA18 PRO 71 HB3 0.08 0.05 0.08 -0.04 2.02 2.19 1xaxA18 PRO 71 HG2 0.12 0.02 0.07 -0.04 2.03 2.19 1xaxA18 PRO 71 HG3 0.08 0.07 0.07 -0.04 2.03 2.21 1xaxA18 PRO 71 HD2 0.19 0.03 0.28 -0.04 3.68 4.13 1xaxA18 PRO 71 HD3 0.15 0.34 0.07 -0.04 3.65 4.17 1xaxA18 PHE 72 H 0.29 0.05 0.16 -0.55 8.34 8.29 1xaxA18 PHE 72 HA 0.03 0.02 0.35 -0.75 4.62 4.26 1xaxA18 PHE 72 HB2 0.01 0.01 -0.01 -0.04 3.15 3.12 1xaxA18 PHE 72 HB3 0.01 -0.06 0.10 -0.04 3.06 3.07 1xaxA18 PHE 72 HD2 0.01 -0.07 -0.05 -0.04 7.28 7.13 1xaxA18 PHE 72 HE2 0.00 0.09 -0.11 -0.04 7.38 7.33 1xaxA18 PHE 72 HZ 0.01 0.02 -0.13 -0.04 7.32 7.18 1xaxA18 GLU 73 H 0.04 0.06 0.09 -0.55 8.60 8.24 1xaxA18 GLU 73 HA -0.07 0.16 0.46 -0.75 4.29 4.09 1xaxA18 GLU 73 HB2 -0.07 0.01 0.14 -0.04 2.09 2.13 1xaxA18 GLU 73 HB3 -0.01 0.02 0.13 -0.04 1.99 2.08 1xaxA18 GLU 73 HG2 -0.00 -0.05 0.12 -0.04 2.34 2.37 1xaxA18 GLU 73 HG3 -0.09 0.00 0.14 -0.04 2.34 2.35 1xaxA18 CYS 74 H -0.36 0.74 0.35 -0.55 8.50 8.69 1xaxA18 CYS 74 HA -0.35 0.06 0.58 -0.75 4.58 4.11 1xaxA18 CYS 74 HB2 -2.96 -0.12 -0.40 -0.04 2.97 -0.55 1xaxA18 CYS 74 HB3 -1.01 0.11 -0.06 -0.04 2.97 1.97 1xaxA18 PRO 75 HA -0.03 0.09 0.40 -0.51 4.44 4.39 1xaxA18 PRO 75 HB2 0.01 -0.05 -0.02 -0.04 2.28 2.19 1xaxA18 PRO 75 HB3 -0.02 0.02 0.07 -0.04 2.02 2.05 1xaxA18 PRO 75 HG2 0.02 0.06 -0.18 -0.04 2.03 1.90 1xaxA18 PRO 75 HG3 -0.02 0.02 0.00 -0.04 2.03 1.99 1xaxA18 PRO 75 HD2 -0.19 0.09 0.10 -0.04 3.68 3.64 1xaxA18 PRO 75 HD3 -0.13 0.12 0.13 -0.04 3.65 3.72 1xaxA18 ASP 76 H 0.03 0.04 0.08 -0.55 8.40 8.00 1xaxA18 ASP 76 HA 0.09 0.25 0.68 -0.75 4.63 4.89 1xaxA18 ASP 76 HB2 0.03 -0.10 0.23 -0.04 2.71 2.83 1xaxA18 ASP 76 HB3 0.04 0.03 0.08 -0.04 2.70 2.81 1xaxA18 GLU 77 H 0.04 0.06 0.11 -0.55 8.60 8.27 1xaxA18 GLU 77 HA 0.07 0.03 0.45 -0.75 4.29 4.09 1xaxA18 GLU 77 HB2 0.03 -0.03 0.22 -0.04 2.09 2.26 1xaxA18 GLU 77 HB3 0.03 0.02 0.11 -0.04 1.99 2.11 1xaxA18 GLU 77 HG2 0.02 0.00 0.08 -0.04 2.34 2.40 1xaxA18 GLU 77 HG3 0.04 0.00 0.09 -0.04 2.34 2.43 1xaxA18 VAL 78 H 0.11 0.24 0.38 -0.55 8.24 8.42 1xaxA18 VAL 78 HA 0.07 0.16 0.80 -0.75 4.13 4.41 1xaxA18 VAL 78 HB 0.14 -0.15 0.02 -0.04 2.12 2.09 1xaxA18 VAL 78 HG13 0.16 0.01 -0.46 -0.04 0.97 0.64 1xaxA18 VAL 78 HG23 0.20 0.08 -0.09 -0.04 0.95 1.10 1xaxA18 GLU 79 H 0.06 0.23 0.02 -0.55 8.60 8.36 1xaxA18 GLU 79 HA -0.00 0.04 0.79 -0.75 4.29 4.36 1xaxA18 GLU 79 HB2 0.01 0.04 0.12 -0.04 2.09 2.22 1xaxA18 GLU 79 HB3 -0.00 -0.04 0.09 -0.04 1.99 2.00 1xaxA18 GLU 79 HG2 -0.01 -0.07 -0.00 -0.04 2.34 2.22 1xaxA18 GLU 79 HG3 -0.01 0.25 -0.00 -0.04 2.34 2.53 1xaxA18 LEU 80 H 0.00 0.25 0.13 -0.55 8.37 8.21 1xaxA18 LEU 80 HA 0.00 0.08 0.43 -0.75 4.35 4.11 1xaxA18 LEU 80 HB2 0.03 0.07 0.07 -0.04 1.64 1.76 1xaxA18 LEU 80 HB3 0.04 0.20 -0.04 -0.04 1.64 1.80 1xaxA18 LEU 80 HG 0.02 -0.02 -0.29 -0.04 1.64 1.31 1xaxA18 LEU 80 HD13 0.11 0.03 -0.17 -0.04 0.93 0.86 1xaxA18 LEU 80 HD23 0.14 -0.05 -0.25 -0.04 0.89 0.69 1xaxA18 PRO 81 HA -0.03 0.03 0.50 -0.51 4.44 4.43 1xaxA18 PRO 81 HB2 -0.01 -0.01 -0.15 -0.04 2.28 2.07 1xaxA18 PRO 81 HB3 -0.01 0.07 0.13 -0.04 2.02 2.17 1xaxA18 PRO 81 HG2 0.00 0.03 0.12 -0.04 2.03 2.14 1xaxA18 PRO 81 HG3 -0.00 0.03 0.09 -0.04 2.03 2.11 1xaxA18 PRO 81 HD2 0.01 0.12 0.20 -0.04 3.68 3.97 1xaxA18 PRO 81 HD3 -0.00 0.10 0.16 -0.04 3.65 3.86 1xaxA18 LEU 82 H -0.06 0.29 0.35 -0.55 8.37 8.40 1xaxA18 LEU 82 HA -0.09 -0.04 0.48 -0.75 4.35 3.95 1xaxA18 LEU 82 HB2 -0.21 -0.07 0.12 -0.04 1.64 1.44 1xaxA18 LEU 82 HB3 -0.11 0.17 -0.45 -0.04 1.64 1.20 1xaxA18 LEU 82 HG -0.55 -0.01 -0.20 -0.04 1.64 0.85 1xaxA18 LEU 82 HD13 -0.12 0.07 -0.03 -0.04 0.93 0.82 1xaxA18 LEU 82 HD23 -0.69 0.01 -0.46 -0.04 0.89 -0.29 1xaxA18 LEU 83 H -0.15 0.27 0.34 -0.55 8.37 8.29 1xaxA18 LEU 83 HA -0.26 0.22 0.97 -0.75 4.35 4.53 1xaxA18 LEU 83 HB2 -0.10 0.09 -0.00 -0.04 1.64 1.59 1xaxA18 LEU 83 HB3 -0.15 0.02 -0.05 -0.04 1.64 1.43 1xaxA18 LEU 83 HG -0.29 0.14 -0.06 -0.04 1.64 1.39 1xaxA18 LEU 83 HD13 -0.05 -0.05 -0.23 -0.04 0.93 0.56 1xaxA18 LEU 83 HD23 -0.36 -0.01 -0.08 -0.04 0.89 0.39 1xaxA18 GLY 84 H -0.12 0.16 0.38 -0.55 8.43 8.31 1xaxA18 GLY 84 HA2 -0.06 -0.04 0.41 -0.51 4.01 3.81 1xaxA18 GLY 84 HA3 -0.08 0.28 0.94 -0.51 4.01 4.64 1xaxA18 ASP 85 H 0.07 0.63 0.28 -0.55 8.40 8.84 1xaxA18 ASP 85 HA 0.00 0.00 0.93 -0.75 4.63 4.82 1xaxA18 ASP 85 HB2 0.07 -0.07 0.06 -0.04 2.71 2.74 1xaxA18 ASP 85 HB3 0.18 0.27 0.18 -0.04 2.70 3.29 1xaxA18 LEU 86 H -0.09 0.14 -0.03 -0.55 8.37 7.84 1xaxA18 LEU 86 HA -0.21 0.15 0.98 -0.75 4.35 4.52 1xaxA18 LEU 86 HB2 -0.06 0.18 -0.09 -0.04 1.64 1.63 1xaxA18 LEU 86 HB3 -0.11 -0.23 0.01 -0.04 1.64 1.27 1xaxA18 LEU 86 HG -0.14 0.00 -0.12 -0.04 1.64 1.34 1xaxA18 LEU 86 HD13 -0.05 -0.00 -0.64 -0.04 0.93 0.20 1xaxA18 LEU 86 HD23 -0.09 -0.07 -0.09 -0.04 0.89 0.61 1xaxA18 VAL 87 H -0.27 0.47 0.14 -0.55 8.24 8.03 1xaxA18 VAL 87 HA -0.23 0.19 1.02 -0.75 4.13 4.36 1xaxA18 VAL 87 HB -0.52 0.20 0.15 -0.04 2.12 1.92 1xaxA18 VAL 87 HG13 -0.02 -0.04 -0.03 -0.04 0.97 0.84 1xaxA18 VAL 87 HG23 -0.77 -0.02 -0.16 -0.04 0.95 -0.04 1xaxA18 ILE 88 H -0.14 0.77 0.38 -0.55 8.25 8.70 1xaxA18 ILE 88 HA -0.07 0.17 0.96 -0.75 4.18 4.48 1xaxA18 ILE 88 HB -0.18 -0.04 -0.06 -0.04 1.89 1.57 1xaxA18 ILE 88 HG12 -0.20 0.12 -0.15 -0.04 1.49 1.22 1xaxA18 ILE 88 HG13 -0.31 -0.02 -0.17 -0.04 1.21 0.68 1xaxA18 ILE 88 HG23 -0.12 -0.01 0.02 -0.04 0.93 0.79 1xaxA18 ILE 88 HD13 -0.14 -0.04 -0.24 -0.04 0.88 0.42 1xaxA18 CYS 89 H -0.05 0.13 0.26 -0.55 8.50 8.29 1xaxA18 CYS 89 HA -0.04 0.52 0.90 -0.75 4.58 5.21 1xaxA18 CYS 89 HB2 -0.01 0.53 0.31 -0.04 2.97 3.76 1xaxA18 CYS 89 HB3 -0.03 -0.21 0.31 -0.04 2.97 3.01 1xaxA18 ARG 90 H -0.04 0.29 -0.22 -0.55 8.46 7.93 1xaxA18 ARG 90 HA -0.06 0.18 0.48 -0.75 4.34 4.19 1xaxA18 ARG 90 HB2 -0.04 0.03 -0.25 -0.04 1.90 1.60 1xaxA18 ARG 90 HB3 -0.03 -0.03 -0.09 -0.04 1.80 1.62 1xaxA18 ARG 90 HG2 -0.03 0.03 0.07 -0.04 1.67 1.70 1xaxA18 ARG 90 HG3 -0.02 0.02 -0.08 -0.04 1.67 1.56 1xaxA18 ARG 90 HD2 -0.01 0.02 0.01 -0.04 3.22 3.19 1xaxA18 ARG 90 HD3 0.00 0.01 -0.00 -0.04 3.22 3.19 1xaxA18 GLN 91 H -0.04 -0.08 -0.20 -0.55 8.47 7.60 1xaxA18 GLN 91 HA -0.02 0.33 0.89 -0.75 4.36 4.81 1xaxA18 GLN 91 HB2 -0.03 -0.19 0.13 -0.04 2.15 2.02 1xaxA18 GLN 91 HB3 -0.03 0.08 0.00 -0.04 2.02 2.03 1xaxA18 GLN 91 HG2 -0.02 0.09 0.06 -0.04 2.40 2.49 1xaxA18 GLN 91 HG3 -0.02 0.06 0.03 -0.04 2.39 2.41 1xaxA18 GLN 91 HE21 -0.02 0.04 0.04 -0.04 6.97 6.99 1xaxA18 GLN 91 HE22 -0.02 0.01 0.02 -0.04 7.69 7.66 1xaxA18 VAL 92 H -0.03 -0.06 0.03 -0.55 8.24 7.62 1xaxA18 VAL 92 HA -0.02 0.25 0.65 -0.75 4.13 4.25 1xaxA18 VAL 92 HB -0.02 -0.06 0.22 -0.04 2.12 2.21 1xaxA18 VAL 92 HG13 -0.02 0.04 -0.04 -0.04 0.97 0.91 1xaxA18 VAL 92 HG23 -0.02 0.00 0.09 -0.04 0.95 0.98 1xaxA18 VAL 93 H -0.02 0.18 0.12 -0.55 8.24 7.97 1xaxA18 VAL 93 HA 0.07 0.13 0.45 -0.75 4.13 4.02 1xaxA18 VAL 93 HB 0.12 0.05 0.08 -0.04 2.12 2.33 1xaxA18 VAL 93 HG13 -0.06 -0.01 0.13 -0.04 0.97 0.99 1xaxA18 VAL 93 HG23 -0.02 0.17 -0.04 -0.04 0.95 1.02 1xaxA18 GLU 94 H -0.01 0.02 -0.54 -0.55 8.60 7.52 1xaxA18 GLU 94 HA -0.05 0.13 0.38 -0.75 4.29 3.99 1xaxA18 GLU 94 HB2 -0.02 -0.12 -0.05 -0.04 2.09 1.85 1xaxA18 GLU 94 HB3 -0.02 0.11 -0.12 -0.04 1.99 1.91 1xaxA18 GLU 94 HG2 -0.01 0.01 0.03 -0.04 2.34 2.33 1xaxA18 GLU 94 HG3 0.01 -0.02 0.02 -0.04 2.34 2.30 1xaxA18 ARG 95 H -0.03 0.06 -0.69 -0.55 8.46 7.25 1xaxA18 ARG 95 HA -0.04 0.09 0.46 -0.75 4.34 4.10 1xaxA18 ARG 95 HB2 -0.03 0.13 0.34 -0.04 1.90 2.30 1xaxA18 ARG 95 HB3 -0.03 -0.02 0.02 -0.04 1.80 1.73 1xaxA18 ARG 95 HG2 -0.02 -0.03 0.07 -0.04 1.67 1.65 1xaxA18 ARG 95 HG3 -0.02 0.07 0.15 -0.04 1.67 1.82 1xaxA18 ARG 95 HD2 -0.02 -0.01 0.04 -0.04 3.22 3.18 1xaxA18 ARG 95 HD3 -0.02 -0.03 0.04 -0.04 3.22 3.17 1xaxA18 GLU 96 H -0.05 0.56 -0.06 -0.55 8.60 8.51 1xaxA18 GLU 96 HA -0.05 0.08 0.44 -0.75 4.29 4.02 1xaxA18 GLU 96 HB2 -0.01 0.02 0.18 -0.04 2.09 2.24 1xaxA18 GLU 96 HB3 -0.03 0.03 -0.03 -0.04 1.99 1.92 1xaxA18 GLU 96 HG2 -0.01 0.01 0.00 -0.04 2.34 2.30 1xaxA18 GLU 96 HG3 -0.02 0.02 0.05 -0.04 2.34 2.34 1xaxA18 ALA 97 H -0.25 0.60 -0.16 -0.55 8.40 8.04 1xaxA18 ALA 97 HA -0.31 0.05 0.43 -0.75 4.34 3.75 1xaxA18 ALA 97 HB3 -0.93 0.00 0.09 -0.04 1.41 0.54 1xaxA18 SER 98 H -0.12 0.20 -0.56 -0.55 8.46 7.44 1xaxA18 SER 98 HA -0.06 0.06 0.62 -0.75 4.49 4.36 1xaxA18 SER 98 HB2 -0.04 -0.06 0.12 -0.04 3.95 3.93 1xaxA18 SER 98 HB3 -0.05 0.03 0.26 -0.04 3.93 4.13 1xaxA18 GLU 99 H -0.06 0.46 -0.10 -0.55 8.60 8.34 1xaxA18 GLU 99 HA -0.03 0.10 0.64 -0.75 4.29 4.24 1xaxA18 GLU 99 HB2 -0.04 0.20 0.20 -0.04 2.09 2.41 1xaxA18 GLU 99 HB3 -0.03 -0.02 -0.04 -0.04 1.99 1.86 1xaxA18 GLU 99 HG2 -0.02 0.01 0.05 -0.04 2.34 2.34 1xaxA18 GLU 99 HG3 -0.03 -0.02 0.02 -0.04 2.34 2.27 1xaxA18 GLN 100 H -0.06 0.53 -0.06 -0.55 8.47 8.33 1xaxA18 GLN 100 HA -0.02 0.00 0.33 -0.75 4.36 3.91 1xaxA18 GLN 100 HB2 -0.02 -0.05 0.01 -0.04 2.15 2.04 1xaxA18 GLN 100 HB3 -0.05 0.14 0.13 -0.04 2.02 2.20 1xaxA18 GLN 100 HG2 -0.11 0.07 0.10 -0.04 2.40 2.43 1xaxA18 GLN 100 HG3 -0.05 -0.13 -0.28 -0.04 2.39 1.88 1xaxA18 GLN 100 HE21 0.02 -0.08 -0.09 -0.04 6.97 6.77 1xaxA18 GLN 100 HE22 -0.06 0.06 -0.17 -0.04 7.69 7.48 1xaxA18 GLU 101 H -0.05 0.11 -0.76 -0.55 8.60 7.36 1xaxA18 GLU 101 HA -0.03 0.02 0.22 -0.75 4.29 3.74 1xaxA18 GLU 101 HB2 -0.02 0.21 0.20 -0.04 2.09 2.44 1xaxA18 GLU 101 HB3 -0.02 -0.10 0.16 -0.04 1.99 1.99 1xaxA18 GLU 101 HG2 -0.02 0.04 -0.11 -0.04 2.34 2.20 1xaxA18 GLU 101 HG3 -0.02 0.19 -0.20 -0.04 2.34 2.26 1xaxA18 LYS 102 H -0.05 0.22 -0.03 -0.55 8.42 8.01 1xaxA18 LYS 102 HA -0.03 0.18 0.66 -0.75 4.32 4.37 1xaxA18 LYS 102 HB2 -0.02 -0.07 -0.26 -0.04 1.87 1.48 1xaxA18 LYS 102 HB3 -0.02 0.00 -0.05 -0.04 1.79 1.68 1xaxA18 LYS 102 HG2 0.01 -0.03 0.02 -0.04 1.46 1.41 1xaxA18 LYS 102 HG3 -0.01 0.16 0.11 -0.04 1.46 1.68 1xaxA18 LYS 102 HD2 -0.01 -0.02 -0.29 -0.04 1.69 1.34 1xaxA18 LYS 102 HD3 0.01 -0.08 -0.06 -0.04 1.68 1.51 1xaxA18 LYS 102 HE2 -0.00 0.13 0.02 -0.04 2.99 3.09 1xaxA18 LYS 102 HE3 -0.00 0.11 0.01 -0.04 2.99 3.06 1xaxA18 PRO 103 HA -0.11 0.03 0.44 -0.51 4.44 4.29 1xaxA18 PRO 103 HB2 -0.30 -0.16 0.06 -0.04 2.28 1.84 1xaxA18 PRO 103 HB3 -0.19 0.09 0.13 -0.04 2.02 2.01 1xaxA18 PRO 103 HG2 -0.08 -0.00 0.13 -0.04 2.03 2.03 1xaxA18 PRO 103 HG3 -0.10 0.13 0.10 -0.04 2.03 2.12 1xaxA18 PRO 103 HD2 -0.03 0.17 0.22 -0.04 3.68 4.00 1xaxA18 PRO 103 HD3 -0.06 0.18 0.17 -0.04 3.65 3.90 1xaxA18 LEU 104 H -0.08 0.21 0.22 -0.55 8.37 8.17 1xaxA18 LEU 104 HA 0.10 0.13 0.43 -0.75 4.35 4.25 1xaxA18 LEU 104 HB2 0.03 -0.01 0.11 -0.04 1.64 1.72 1xaxA18 LEU 104 HB3 0.37 -0.07 0.04 -0.04 1.64 1.95 1xaxA18 LEU 104 HG -0.00 0.17 0.05 -0.04 1.64 1.82 1xaxA18 LEU 104 HD13 0.09 0.02 -0.05 -0.04 0.93 0.95 1xaxA18 LEU 104 HD23 0.15 -0.03 0.03 -0.04 0.89 1.01 1xaxA18 MET 105 H -0.27 0.07 -0.49 -0.55 8.47 7.24 1xaxA18 MET 105 HA -0.36 -0.01 0.29 -0.75 4.52 3.69 1xaxA18 MET 105 HB2 -1.02 0.04 0.02 -0.04 2.15 1.15 1xaxA18 MET 105 HB3 -2.56 0.09 -0.06 -0.04 2.03 -0.53 1xaxA18 MET 105 HG2 -0.51 -0.12 0.02 -0.04 2.63 1.98 1xaxA18 MET 105 HG3 -0.97 0.12 -0.01 -0.04 2.56 1.66 1xaxA18 MET 105 HE3 -0.38 -0.05 -0.07 -0.04 2.10 1.56 1xaxA18 ALA 106 H -0.17 0.26 -0.20 -0.55 8.40 7.74 1xaxA18 ALA 106 HA -0.50 0.12 0.41 -0.75 4.34 3.62 1xaxA18 ALA 106 HB3 -0.77 0.05 0.03 -0.04 1.41 0.67 1xaxA18 HIS 107 H 0.10 0.17 -0.38 -0.55 8.41 7.75 1xaxA18 HIS 107 HA 0.03 0.04 0.32 -0.75 4.63 4.26 1xaxA18 HIS 107 HB2 0.05 0.07 0.11 -0.04 3.26 3.44 1xaxA18 HIS 107 HB3 0.25 0.13 0.19 -0.04 3.20 3.72 1xaxA18 HIS 107 HD2 -0.10 -0.00 -0.10 -0.04 6.97 6.72 1xaxA18 HIS 107 HE1 -0.08 -0.06 0.05 -0.04 7.75 7.62 1xaxA18 TRP 108 H 0.60 0.58 -0.15 -0.55 7.97 8.46 1xaxA18 TRP 108 HA -0.10 -0.03 0.33 -0.75 4.62 4.07 1xaxA18 TRP 108 HB2 0.07 0.15 0.09 -0.04 3.23 3.49 1xaxA18 TRP 108 HB3 0.04 -0.04 -0.10 -0.04 3.23 3.09 1xaxA18 TRP 108 HD1 0.08 0.25 0.06 -0.04 7.22 7.57 1xaxA18 TRP 108 HE1 0.05 0.04 -0.01 -0.04 10.20 10.24 1xaxA18 TRP 108 HE3 0.03 0.00 -0.16 -0.04 7.59 7.42 1xaxA18 TRP 108 HZ2 0.02 -0.08 -0.08 -0.04 7.44 7.26 1xaxA18 TRP 108 HZ3 0.02 -0.04 -0.22 -0.04 7.13 6.84 1xaxA18 TRP 108 HH2 0.01 0.01 -0.19 -0.04 7.19 6.98 1xaxA18 ALA 109 H 0.30 0.38 -0.15 -0.55 8.40 8.38 1xaxA18 ALA 109 HA 0.22 -0.04 0.28 -0.75 4.34 4.05 1xaxA18 ALA 109 HB3 0.25 0.06 0.07 -0.04 1.41 1.74 1xaxA18 HIS 110 H 0.13 0.63 -0.35 -0.55 8.41 8.27 1xaxA18 HIS 110 HA 0.08 0.06 0.56 -0.75 4.63 4.58 1xaxA18 HIS 110 HB2 0.03 0.09 0.04 -0.04 3.26 3.37 1xaxA18 HIS 110 HB3 -0.04 0.02 0.07 -0.04 3.20 3.20 1xaxA18 HIS 110 HD2 0.00 -0.00 -0.07 -0.04 6.97 6.86 1xaxA18 HIS 110 HE1 0.03 0.01 -0.04 -0.04 7.75 7.71 1xaxA18 MET 111 H -0.09 0.99 0.15 -0.55 8.47 8.98 1xaxA18 MET 111 HA -0.14 -0.04 0.38 -0.75 4.52 3.96 1xaxA18 MET 111 HB2 -0.35 0.07 0.13 -0.04 2.15 1.97 1xaxA18 MET 111 HB3 -0.27 -0.11 -0.02 -0.04 2.03 1.59 1xaxA18 MET 111 HG2 -1.02 0.23 0.05 -0.04 2.63 1.84 1xaxA18 MET 111 HG3 -0.98 -0.11 -0.06 -0.04 2.56 1.37 1xaxA18 MET 111 HE3 -0.07 -0.02 0.08 -0.04 2.10 2.05 1xaxA18 VAL 112 H 0.02 0.73 -0.35 -0.55 8.24 8.10 1xaxA18 VAL 112 HA -0.01 -0.00 0.34 -0.75 4.13 3.71 1xaxA18 VAL 112 HB 0.11 0.09 -0.01 -0.04 2.12 2.27 1xaxA18 VAL 112 HG13 0.08 -0.01 -0.25 -0.04 0.97 0.75 1xaxA18 VAL 112 HG23 0.10 0.14 -0.12 -0.04 0.95 1.03 1xaxA18 VAL 113 H 0.08 0.41 -0.12 -0.55 8.24 8.06 1xaxA18 VAL 113 HA 0.08 0.02 0.33 -0.75 4.13 3.80 1xaxA18 VAL 113 HB -0.31 -0.06 0.01 -0.04 2.12 1.72 1xaxA18 VAL 113 HG13 0.05 0.03 0.06 -0.04 0.97 1.06 1xaxA18 VAL 113 HG23 0.13 0.03 0.20 -0.04 0.95 1.27 1xaxA18 HIS 114 H -0.02 0.79 -0.22 -0.55 8.41 8.42 1xaxA18 HIS 114 HA -0.12 0.03 0.45 -0.75 4.63 4.23 1xaxA18 HIS 114 HB2 -0.33 -0.02 0.04 -0.04 3.26 2.91 1xaxA18 HIS 114 HB3 -0.37 0.27 0.09 -0.04 3.20 3.14 1xaxA18 HIS 114 HD2 -0.16 0.01 -0.07 -0.04 6.97 6.70 1xaxA18 HIS 114 HE1 -0.14 -0.10 0.01 -0.04 7.75 7.48 1xaxA18 GLY 115 H -0.20 0.58 -0.03 -0.55 8.43 8.23 1xaxA18 GLY 115 HA2 -0.65 0.02 0.43 -0.51 4.01 3.31 1xaxA18 GLY 115 HA3 -0.30 0.04 0.30 -0.51 4.01 3.54 1xaxA18 SER 116 H -0.02 0.41 -0.56 -0.55 8.46 7.75 1xaxA18 SER 116 HA 0.00 0.13 0.60 -0.75 4.49 4.46 1xaxA18 SER 116 HB2 0.06 -0.02 -0.09 -0.04 3.95 3.86 1xaxA18 SER 116 HB3 0.31 0.09 0.04 -0.04 3.93 4.32 1xaxA18 LEU 117 H 0.09 0.51 -0.08 -0.55 8.37 8.34 1xaxA18 LEU 117 HA 0.30 -0.18 0.79 -0.75 4.35 4.50 1xaxA18 LEU 117 HB2 -0.02 0.06 0.19 -0.04 1.64 1.84 1xaxA18 LEU 117 HB3 0.01 0.15 0.22 -0.04 1.64 1.99 1xaxA18 LEU 117 HG 0.15 -0.27 0.22 -0.04 1.64 1.69 1xaxA18 LEU 117 HD13 0.00 0.01 0.01 -0.04 0.93 0.91 1xaxA18 LEU 117 HD23 0.06 0.04 -0.22 -0.04 0.89 0.73 1xaxA18 HIS 118 H 0.03 0.55 -0.01 -0.55 8.41 8.43 1xaxA18 HIS 118 HA -0.02 0.05 0.44 -0.75 4.63 4.34 1xaxA18 HIS 118 HB2 -0.17 0.08 0.13 -0.04 3.26 3.27 1xaxA18 HIS 118 HB3 -0.14 0.07 0.06 -0.04 3.20 3.14 1xaxA18 HIS 118 HD2 -0.04 0.00 -0.10 -0.04 6.97 6.78 1xaxA18 HIS 118 HE1 0.02 -0.02 0.02 -0.04 7.75 7.72 1xaxA18 LEU 119 H 0.02 0.15 -0.34 -0.55 8.37 7.66 1xaxA18 LEU 119 HA -0.04 0.17 0.76 -0.75 4.35 4.48 1xaxA18 LEU 119 HB2 0.01 0.11 0.16 -0.04 1.64 1.87 1xaxA18 LEU 119 HB3 0.01 0.09 0.04 -0.04 1.64 1.74 1xaxA18 LEU 119 HG 0.01 0.04 0.03 -0.04 1.64 1.69 1xaxA18 LEU 119 HD13 0.04 -0.05 0.09 -0.04 0.93 0.97 1xaxA18 LEU 119 HD23 0.05 0.02 0.15 -0.04 0.89 1.07 1xaxA18 LEU 120 H -0.01 -0.03 -0.32 -0.55 8.37 7.47 1xaxA18 LEU 120 HA -0.09 0.20 0.96 -0.75 4.35 4.68 1xaxA18 LEU 120 HB2 -0.20 -0.02 0.07 -0.04 1.64 1.45 1xaxA18 LEU 120 HB3 -0.09 0.06 0.11 -0.04 1.64 1.69 1xaxA18 LEU 120 HG -0.04 -0.29 0.05 -0.04 1.64 1.31 1xaxA18 LEU 120 HD13 -0.50 -0.01 -0.51 -0.04 0.93 -0.12 1xaxA18 LEU 120 HD23 -0.34 0.03 0.01 -0.04 0.89 0.55 1xaxA18 GLY 121 H 0.05 -0.02 0.26 -0.55 8.43 8.17 1xaxA18 GLY 121 HA2 0.09 0.09 0.47 -0.51 4.01 4.15 1xaxA18 GLY 121 HA3 0.04 0.14 0.67 -0.51 4.01 4.35 1xaxA18 TYR 122 H 0.41 0.09 0.18 -0.55 8.29 8.42 1xaxA18 TYR 122 HA 0.15 0.10 0.31 -0.75 4.56 4.38 1xaxA18 TYR 122 HB2 0.05 -0.05 0.08 -0.04 3.06 3.10 1xaxA18 TYR 122 HB3 0.06 0.02 -0.09 -0.04 2.98 2.93 1xaxA18 TYR 122 HD2 0.03 -0.07 0.01 -0.04 7.15 7.08 1xaxA18 TYR 122 HE2 0.01 -0.04 -0.07 -0.04 6.85 6.72 1xaxA18 ASP 123 H 0.19 -0.04 -0.67 -0.55 8.40 7.33 1xaxA18 ASP 123 HA 0.08 0.05 0.38 -0.75 4.63 4.39 1xaxA18 ASP 123 HB2 0.08 -0.02 -0.02 -0.04 2.71 2.72 1xaxA18 ASP 123 HB3 0.05 -0.02 0.05 -0.04 2.70 2.74 1xaxA18 HIS 124 H 0.31 0.68 -0.40 -0.55 8.41 8.46 1xaxA18 HIS 124 HA 0.01 -0.08 0.37 -0.75 4.63 4.17 1xaxA18 HIS 124 HB2 -0.01 -0.13 0.09 -0.04 3.26 3.17 1xaxA18 HIS 124 HB3 -0.01 0.25 0.12 -0.04 3.20 3.52 1xaxA18 HIS 124 HD2 -0.05 0.03 -0.13 -0.04 6.97 6.77 1xaxA18 HIS 124 HE1 -0.10 -0.03 -0.01 -0.04 7.75 7.56 1xaxA18 ILE 125 H 0.03 0.08 0.16 -0.55 8.25 7.97 1xaxA18 ILE 125 HA -0.04 -0.05 0.48 -0.75 4.18 3.81 1xaxA18 ILE 125 HB -0.09 -0.23 0.16 -0.04 1.89 1.68 1xaxA18 ILE 125 HG12 -0.39 0.04 -0.31 -0.04 1.49 0.79 1xaxA18 ILE 125 HG13 -0.54 0.33 -0.07 -0.04 1.21 0.89 1xaxA18 ILE 125 HG23 0.02 0.19 0.17 -0.04 0.93 1.28 1xaxA18 ILE 125 HD13 -0.15 0.05 0.15 -0.04 0.88 0.89 1xaxA18 GLU 126 H -0.03 0.12 0.10 -0.55 8.60 8.24 1xaxA18 GLU 126 HA -0.05 0.20 0.49 -0.75 4.29 4.18 1xaxA18 GLU 126 HB2 -0.01 0.02 0.17 -0.04 2.09 2.22 1xaxA18 GLU 126 HB3 -0.01 0.08 0.07 -0.04 1.99 2.09 1xaxA18 GLU 126 HG2 -0.02 -0.04 -0.08 -0.04 2.34 2.15 1xaxA18 GLU 126 HG3 -0.01 0.02 -0.00 -0.04 2.34 2.31 1xaxA18 ASP 127 H -0.05 -0.03 -0.56 -0.55 8.40 7.21 1xaxA18 ASP 127 HA -0.02 0.21 0.74 -0.75 4.63 4.80 1xaxA18 ASP 127 HB2 -0.02 0.06 -0.00 -0.04 2.71 2.70 1xaxA18 ASP 127 HB3 -0.02 0.04 0.04 -0.04 2.70 2.72 1xaxA18 ASP 128 H -0.06 0.05 0.06 -0.55 8.40 7.91 1xaxA18 ASP 128 HA -0.03 0.25 0.80 -0.75 4.63 4.90 1xaxA18 ASP 128 HB2 -0.04 -0.11 0.17 -0.04 2.71 2.68 1xaxA18 ASP 128 HB3 -0.03 0.06 -0.03 -0.04 2.70 2.66 1xaxA18 GLU 129 H -0.09 0.08 0.12 -0.55 8.60 8.16 1xaxA18 GLU 129 HA -0.07 -0.01 0.32 -0.75 4.29 3.77 1xaxA18 GLU 129 HB2 -0.12 -0.04 0.18 -0.04 2.09 2.06 1xaxA18 GLU 129 HB3 -0.51 0.20 0.06 -0.04 1.99 1.70 1xaxA18 GLU 129 HG2 0.15 0.12 0.12 -0.04 2.34 2.70 1xaxA18 GLU 129 HG3 -0.05 0.05 0.04 -0.04 2.34 2.34 1xaxA18 ALA 130 H -0.14 -0.01 -0.73 -0.55 8.40 6.98 1xaxA18 ALA 130 HA -0.07 0.18 0.37 -0.75 4.34 4.06 1xaxA18 ALA 130 HB3 -0.05 -0.02 0.03 -0.04 1.41 1.32 1xaxA18 GLU 131 H -0.03 0.30 -0.08 -0.55 8.60 8.25 1xaxA18 GLU 131 HA -0.00 -0.01 0.35 -0.75 4.29 3.87 1xaxA18 GLU 131 HB2 -0.02 0.11 0.15 -0.04 2.09 2.29 1xaxA18 GLU 131 HB3 -0.01 0.01 0.01 -0.04 1.99 1.95 1xaxA18 GLU 131 HG2 -0.01 -0.06 0.08 -0.04 2.34 2.31 1xaxA18 GLU 131 HG3 -0.01 0.03 0.05 -0.04 2.34 2.37 1xaxA18 GLU 132 H -0.02 0.26 -0.39 -0.55 8.60 7.90 1xaxA18 GLU 132 HA 0.00 -0.01 0.38 -0.75 4.29 3.91 1xaxA18 GLU 132 HB2 -0.02 0.13 0.15 -0.04 2.09 2.31 1xaxA18 GLU 132 HB3 -0.01 -0.00 0.04 -0.04 1.99 1.98 1xaxA18 GLU 132 HG2 -0.02 0.06 -0.08 -0.04 2.34 2.26 1xaxA18 GLU 132 HG3 -0.02 -0.01 -0.00 -0.04 2.34 2.27 1xaxA18 MET 133 H 0.00 0.95 0.08 -0.55 8.47 8.95 1xaxA18 MET 133 HA 0.15 -0.07 0.45 -0.75 4.52 4.29 1xaxA18 MET 133 HB2 0.08 0.19 0.26 -0.04 2.15 2.64 1xaxA18 MET 133 HB3 0.33 -0.19 0.04 -0.04 2.03 2.16 1xaxA18 MET 133 HG2 -0.02 0.06 0.17 -0.04 2.63 2.79 1xaxA18 MET 133 HG3 0.05 0.17 0.13 -0.04 2.56 2.87 1xaxA18 MET 133 HE3 -0.79 0.01 0.05 -0.04 2.10 1.33 1xaxA18 GLU 134 H 0.07 0.78 0.09 -0.55 8.60 8.99 1xaxA18 GLU 134 HA 0.07 -0.05 0.32 -0.75 4.29 3.87 1xaxA18 GLU 134 HB2 0.03 0.12 0.04 -0.04 2.09 2.24 1xaxA18 GLU 134 HB3 0.02 0.00 0.02 -0.04 1.99 1.99 1xaxA18 GLU 134 HG2 0.02 -0.00 -0.04 -0.04 2.34 2.28 1xaxA18 GLU 134 HG3 0.02 -0.02 -0.06 -0.04 2.34 2.23 1xaxA18 SER 135 H 0.02 0.62 -0.12 -0.55 8.46 8.44 1xaxA18 SER 135 HA 0.00 -0.02 0.39 -0.75 4.49 4.11 1xaxA18 SER 135 HB2 0.01 0.06 0.19 -0.04 3.95 4.17 1xaxA18 SER 135 HB3 -0.00 -0.06 0.02 -0.04 3.93 3.84 1xaxA18 LEU 136 H 0.03 0.68 0.02 -0.55 8.37 8.55 1xaxA18 LEU 136 HA 0.01 0.04 0.44 -0.75 4.35 4.09 1xaxA18 LEU 136 HB2 0.04 -0.10 0.04 -0.04 1.64 1.58 1xaxA18 LEU 136 HB3 0.04 0.09 0.19 -0.04 1.64 1.91 1xaxA18 LEU 136 HG 0.14 0.10 0.34 -0.04 1.64 2.19 1xaxA18 LEU 136 HD13 0.20 -0.04 -0.30 -0.04 0.93 0.76 1xaxA18 LEU 136 HD23 0.05 -0.05 -0.25 -0.04 0.89 0.60 1xaxA18 GLU 137 H 0.11 0.95 0.02 -0.55 8.60 9.13 1xaxA18 GLU 137 HA 0.05 -0.06 0.38 -0.75 4.29 3.92 1xaxA18 GLU 137 HB2 0.14 0.17 0.11 -0.04 2.09 2.47 1xaxA18 GLU 137 HB3 0.00 0.02 0.05 -0.04 1.99 2.03 1xaxA18 GLU 137 HG2 -0.11 -0.06 0.03 -0.04 2.34 2.16 1xaxA18 GLU 137 HG3 -0.65 -0.03 0.01 -0.04 2.34 1.62 1xaxA18 THR 138 H 0.01 0.77 -0.10 -0.55 8.28 8.41 1xaxA18 THR 138 HA -0.04 -0.09 0.42 -0.75 4.39 3.93 1xaxA18 THR 138 HB -0.01 0.23 0.22 -0.04 4.32 4.72 1xaxA18 THR 138 HG23 -0.04 -0.03 -0.05 -0.04 1.22 1.06 1xaxA18 GLN 139 H -0.02 0.46 -0.50 -0.55 8.47 7.87 1xaxA18 GLN 139 HA -0.09 -0.01 0.61 -0.75 4.36 4.12 1xaxA18 GLN 139 HB2 -0.03 0.23 0.24 -0.04 2.15 2.55 1xaxA18 GLN 139 HB3 -0.05 -0.04 0.16 -0.04 2.02 2.05 1xaxA18 GLN 139 HG2 -0.07 0.08 0.05 -0.04 2.40 2.42 1xaxA18 GLN 139 HG3 -0.06 -0.07 0.06 -0.04 2.39 2.28 1xaxA18 GLN 139 HE21 -0.03 -0.11 -0.04 -0.04 6.97 6.75 1xaxA18 GLN 139 HE22 -0.05 0.13 0.04 -0.04 7.69 7.76 1xaxA18 ILE 140 H -0.03 0.83 0.19 -0.55 8.25 8.69 1xaxA18 ILE 140 HA -0.12 0.12 0.31 -0.75 4.18 3.74 1xaxA18 ILE 140 HB 0.10 -0.04 -0.13 -0.04 1.89 1.78 1xaxA18 ILE 140 HG12 0.01 0.03 0.07 -0.04 1.49 1.57 1xaxA18 ILE 140 HG13 0.05 0.10 0.03 -0.04 1.21 1.35 1xaxA18 ILE 140 HG23 0.02 -0.00 -0.21 -0.04 0.93 0.69 1xaxA18 ILE 140 HD13 0.10 -0.05 -0.14 -0.04 0.88 0.75 1xaxA18 MET 141 H -0.06 0.58 -0.33 -0.55 8.47 8.12 1xaxA18 MET 141 HA 0.00 0.04 0.60 -0.75 4.52 4.40 1xaxA18 MET 141 HB2 -0.04 0.10 0.12 -0.04 2.15 2.28 1xaxA18 MET 141 HB3 -0.04 -0.08 -0.04 -0.04 2.03 1.83 1xaxA18 MET 141 HG2 0.07 0.08 0.01 -0.04 2.63 2.75 1xaxA18 MET 141 HG3 0.07 -0.07 -0.05 -0.04 2.56 2.46 1xaxA18 MET 141 HE3 0.34 0.01 -0.55 -0.04 2.10 1.86 1xaxA18 GLN 142 H -0.14 0.35 0.05 -0.55 8.47 8.18 1xaxA18 GLN 142 HA -0.22 -0.01 0.71 -0.75 4.36 4.08 1xaxA18 GLN 142 HB2 -0.10 0.22 0.18 -0.04 2.15 2.42 1xaxA18 GLN 142 HB3 -0.10 -0.06 0.09 -0.04 2.02 1.91 1xaxA18 GLN 142 HG2 -0.09 -0.14 -0.01 -0.04 2.40 2.12 1xaxA18 GLN 142 HG3 -0.06 0.01 0.15 -0.04 2.39 2.45 1xaxA18 GLN 142 HE21 -0.03 -0.02 -0.01 -0.04 6.97 6.88 1xaxA18 GLN 142 HE22 -0.03 0.01 0.02 -0.04 7.69 7.65 1xaxA18 GLY 143 H -0.17 0.40 0.32 -0.55 8.43 8.43 1xaxA18 GLY 143 HA2 -0.13 -0.07 0.36 -0.51 4.01 3.67 1xaxA18 GLY 143 HA3 -0.15 0.10 0.42 -0.51 4.01 3.86 1xaxA18 LEU 144 H -0.43 0.05 -0.88 -0.55 8.37 6.56 1xaxA18 LEU 144 HA -0.26 0.15 0.74 -0.75 4.35 4.22 1xaxA18 LEU 144 HB2 -0.90 0.04 -0.08 -0.04 1.64 0.66 1xaxA18 LEU 144 HB3 -0.44 -0.09 -0.10 -0.04 1.64 0.97 1xaxA18 LEU 144 HG -0.46 0.03 -0.15 -0.04 1.64 1.03 1xaxA18 LEU 144 HD13 -0.36 0.11 0.01 -0.04 0.93 0.65 1xaxA18 LEU 144 HD23 -1.49 0.03 -0.04 -0.04 0.89 -0.65 1xaxA18 GLY 145 H -0.46 0.10 -0.13 -0.55 8.43 7.39 1xaxA18 GLY 145 HA2 -0.17 -0.04 0.39 -0.51 4.01 3.68 1xaxA18 GLY 145 HA3 -0.09 0.09 0.50 -0.51 4.01 4.00 1xaxA18 PHE 146 H -0.49 0.25 0.02 -0.55 8.34 7.57 1xaxA18 PHE 146 HA 0.17 0.08 0.13 -0.75 4.62 4.24 1xaxA18 PHE 146 HB2 0.02 0.01 0.05 -0.04 3.15 3.20 1xaxA18 PHE 146 HB3 0.11 -0.06 0.04 -0.04 3.06 3.10 1xaxA18 PHE 146 HD2 0.19 -0.02 -0.05 -0.04 7.28 7.37 1xaxA18 PHE 146 HE2 0.03 -0.05 -0.05 -0.04 7.38 7.27 1xaxA18 PHE 146 HZ -0.00 0.07 0.08 -0.04 7.32 7.43