============================================================================= 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 2.218 13.187 1.673 -99.200 -91.000 TRP6 25 1.020 3.835 14.660 2.555 -99.200 -91.000 HIS 50 0.900 -10.110 -10.748 7.296 -99.200 -91.000 TYR 56 0.840 -11.462 -11.464 -5.441 -99.200 -91.000 PHE 68 1.000 -6.250 -9.638 -2.667 -99.200 -91.000 PHE 70 1.000 3.486 -9.829 -10.733 -99.200 -91.000 HIS 105 0.900 -1.499 5.973 10.182 -99.200 -91.000 TRP 106 1.040 -4.283 6.089 3.187 -99.200 -91.000 TRP6 106 1.020 -5.664 7.163 4.769 -99.200 -91.000 HIS 108 0.900 6.145 4.366 7.917 -99.200 -91.000 HIS 112 0.900 2.074 -1.860 8.079 -99.200 -91.000 HIS 116 0.900 5.679 -5.989 7.983 -99.200 -91.000 TYR 120 0.840 8.094 -2.293 -0.848 -99.200 -91.000 HIS 122 0.900 8.394 -9.333 -6.847 -99.200 -91.000 PHE 144 1.000 6.065 9.665 4.936 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xaxA19 SER 3 H -0.02 0.13 -0.10 -0.55 8.46 7.92 1xaxA19 SER 3 HA -0.02 0.01 0.16 -0.75 4.49 3.89 1xaxA19 SER 3 HB2 -0.02 -0.09 0.09 -0.04 3.95 3.88 1xaxA19 SER 3 HB3 -0.02 0.00 -0.02 -0.04 3.93 3.86 1xaxA19 VAL 4 H -0.02 0.25 0.03 -0.55 8.24 7.95 1xaxA19 VAL 4 HA -0.04 -0.03 0.69 -0.75 4.13 4.00 1xaxA19 VAL 4 HB -0.03 0.08 0.05 -0.04 2.12 2.18 1xaxA19 VAL 4 HG13 -0.02 0.05 0.08 -0.04 0.97 1.04 1xaxA19 VAL 4 HG23 -0.03 -0.03 -0.18 -0.04 0.95 0.67 1xaxA19 LEU 5 H -0.03 0.61 0.33 -0.55 8.37 8.73 1xaxA19 LEU 5 HA -0.01 0.04 0.58 -0.75 4.35 4.21 1xaxA19 LEU 5 HB2 -0.03 0.23 0.29 -0.04 1.64 2.09 1xaxA19 LEU 5 HB3 -0.02 -0.08 -0.01 -0.04 1.64 1.48 1xaxA19 LEU 5 HG -0.02 -0.01 -0.09 -0.04 1.64 1.48 1xaxA19 LEU 5 HD13 -0.03 0.02 0.00 -0.04 0.93 0.88 1xaxA19 LEU 5 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.81 1xaxA19 VAL 6 H -0.00 0.26 0.23 -0.55 8.24 8.18 1xaxA19 VAL 6 HA 0.01 0.12 0.70 -0.75 4.13 4.20 1xaxA19 VAL 6 HB 0.04 0.02 0.11 -0.04 2.12 2.25 1xaxA19 VAL 6 HG13 0.00 -0.03 -0.36 -0.04 0.97 0.55 1xaxA19 VAL 6 HG23 0.02 -0.00 -0.08 -0.04 0.95 0.85 1xaxA19 ASP 7 H 0.04 0.58 0.27 -0.55 8.40 8.74 1xaxA19 ASP 7 HA 0.03 0.15 0.75 -0.75 4.63 4.81 1xaxA19 ASP 7 HB2 0.03 -0.07 0.09 -0.04 2.71 2.72 1xaxA19 ASP 7 HB3 0.03 0.02 0.11 -0.04 2.70 2.83 1xaxA19 LEU 8 H 0.05 0.15 0.03 -0.55 8.37 8.06 1xaxA19 LEU 8 HA 0.13 0.42 1.00 -0.75 4.35 5.14 1xaxA19 LEU 8 HB2 0.28 -0.01 -0.09 -0.04 1.64 1.79 1xaxA19 LEU 8 HB3 0.15 0.02 -0.05 -0.04 1.64 1.71 1xaxA19 LEU 8 HG 0.17 0.01 -0.11 -0.04 1.64 1.67 1xaxA19 LEU 8 HD13 0.02 -0.01 0.09 -0.04 0.93 0.99 1xaxA19 LEU 8 HD23 -0.06 -0.00 -0.29 -0.04 0.89 0.50 1xaxA19 GLN 9 H 0.14 0.62 0.29 -0.55 8.47 8.97 1xaxA19 GLN 9 HA 0.06 0.09 0.73 -0.75 4.36 4.49 1xaxA19 GLN 9 HB2 0.04 0.02 0.12 -0.04 2.15 2.29 1xaxA19 GLN 9 HB3 0.04 0.02 -0.23 -0.04 2.02 1.81 1xaxA19 GLN 9 HG2 0.09 0.01 0.11 -0.04 2.40 2.57 1xaxA19 GLN 9 HG3 0.06 0.06 -0.16 -0.04 2.39 2.32 1xaxA19 GLN 9 HE21 0.04 -0.04 -0.05 -0.04 6.97 6.88 1xaxA19 GLN 9 HE22 0.06 0.30 -0.04 -0.04 7.69 7.98 1xaxA19 ILE 10 H 0.09 0.17 0.19 -0.55 8.25 8.16 1xaxA19 ILE 10 HA 0.17 0.14 0.90 -0.75 4.18 4.63 1xaxA19 ILE 10 HB 0.25 -0.00 0.12 -0.04 1.89 2.21 1xaxA19 ILE 10 HG12 0.11 -0.09 0.16 -0.04 1.49 1.63 1xaxA19 ILE 10 HG13 0.21 0.01 0.11 -0.04 1.21 1.50 1xaxA19 ILE 10 HG23 0.08 -0.02 -0.04 -0.04 0.93 0.91 1xaxA19 ILE 10 HD13 0.17 -0.00 -0.02 -0.04 0.88 0.99 1xaxA19 ALA 11 H 0.08 0.69 0.30 -0.55 8.40 8.92 1xaxA19 ALA 11 HA 0.05 0.24 0.82 -0.75 4.34 4.70 1xaxA19 ALA 11 HB3 0.05 -0.02 0.02 -0.04 1.41 1.42 1xaxA19 THR 12 H 0.05 0.23 -0.06 -0.55 8.28 7.95 1xaxA19 THR 12 HA 0.03 0.13 1.04 -0.75 4.39 4.83 1xaxA19 THR 12 HB 0.03 0.13 -0.10 -0.04 4.32 4.33 1xaxA19 THR 12 HG23 0.03 -0.01 -0.00 -0.04 1.22 1.19 1xaxA19 GLU 13 H 0.02 0.14 0.16 -0.55 8.60 8.37 1xaxA19 GLU 13 HA 0.01 0.10 0.38 -0.75 4.29 4.04 1xaxA19 GLU 13 HB2 0.01 -0.04 0.18 -0.04 2.09 2.20 1xaxA19 GLU 13 HB3 0.01 0.03 0.02 -0.04 1.99 2.01 1xaxA19 GLU 13 HG2 0.01 0.03 0.02 -0.04 2.34 2.35 1xaxA19 GLU 13 HG3 0.01 0.02 0.10 -0.04 2.34 2.43 1xaxA19 ASN 14 H 0.02 0.05 -0.19 -0.55 8.53 7.86 1xaxA19 ASN 14 HA 0.01 0.16 0.68 -0.75 4.76 4.87 1xaxA19 ASN 14 HB2 0.01 -0.08 -0.05 -0.04 2.88 2.72 1xaxA19 ASN 14 HB3 0.01 0.05 -0.05 -0.04 2.79 2.75 1xaxA19 ASN 14 HD21 0.01 0.03 -0.06 -0.04 7.03 6.96 1xaxA19 ASN 14 HD22 0.01 -0.16 -0.29 -0.04 7.74 7.26 1xaxA19 ILE 15 H 0.02 0.26 0.16 -0.55 8.25 8.15 1xaxA19 ILE 15 HA 0.02 0.20 0.69 -0.75 4.18 4.34 1xaxA19 ILE 15 HB 0.05 -0.05 -0.12 -0.04 1.89 1.73 1xaxA19 ILE 15 HG12 0.06 0.03 -0.12 -0.04 1.49 1.41 1xaxA19 ILE 15 HG13 0.04 0.04 -0.37 -0.04 1.21 0.88 1xaxA19 ILE 15 HG23 0.06 0.03 -0.06 -0.04 0.93 0.92 1xaxA19 ILE 15 HD13 0.02 -0.04 0.02 -0.04 0.88 0.84 1xaxA19 GLU 16 H 0.03 0.18 0.02 -0.55 8.60 8.28 1xaxA19 GLU 16 HA 0.01 0.22 0.75 -0.75 4.29 4.51 1xaxA19 GLU 16 HB2 0.01 -0.03 0.10 -0.04 2.09 2.13 1xaxA19 GLU 16 HB3 0.01 0.07 0.22 -0.04 1.99 2.25 1xaxA19 GLU 16 HG2 0.01 0.04 -0.04 -0.04 2.34 2.31 1xaxA19 GLU 16 HG3 0.01 -0.03 -0.04 -0.04 2.34 2.23 1xaxA19 GLY 17 H 0.02 -0.02 -0.70 -0.55 8.43 7.19 1xaxA19 GLY 17 HA2 -0.00 0.03 0.28 -0.51 4.01 3.81 1xaxA19 GLY 17 HA3 0.01 0.23 0.81 -0.51 4.01 4.55 1xaxA19 LEU 18 H 0.00 0.09 0.06 -0.55 8.37 7.98 1xaxA19 LEU 18 HA 0.03 0.00 0.34 -0.75 4.35 3.97 1xaxA19 LEU 18 HB2 -0.02 0.11 0.04 -0.04 1.64 1.74 1xaxA19 LEU 18 HB3 0.01 -0.02 0.10 -0.04 1.64 1.69 1xaxA19 LEU 18 HG -0.02 -0.08 0.05 -0.04 1.64 1.55 1xaxA19 LEU 18 HD13 -0.03 0.01 -0.14 -0.04 0.93 0.73 1xaxA19 LEU 18 HD23 -0.00 0.01 0.04 -0.04 0.89 0.89 1xaxA19 PRO 19 HA -0.34 0.12 0.60 -0.51 4.44 4.31 1xaxA19 PRO 19 HB2 -0.89 0.04 -0.09 -0.04 2.28 1.30 1xaxA19 PRO 19 HB3 -1.14 0.06 0.04 -0.04 2.02 0.94 1xaxA19 PRO 19 HG2 -0.11 -0.03 0.08 -0.04 2.03 1.94 1xaxA19 PRO 19 HG3 0.19 0.01 0.03 -0.04 2.03 2.23 1xaxA19 PRO 19 HD2 -0.00 0.09 0.24 -0.04 3.68 3.96 1xaxA19 PRO 19 HD3 0.09 0.10 0.20 -0.04 3.65 3.99 1xaxA19 THR 20 H -0.28 0.16 0.17 -0.55 8.28 7.78 1xaxA19 THR 20 HA -0.11 0.22 0.92 -0.75 4.39 4.66 1xaxA19 THR 20 HB -0.08 -0.06 0.06 -0.04 4.32 4.20 1xaxA19 THR 20 HG23 -0.08 0.06 -0.06 -0.04 1.22 1.10 1xaxA19 GLU 21 H -0.08 0.25 0.18 -0.55 8.60 8.40 1xaxA19 GLU 21 HA -0.10 0.10 0.47 -0.75 4.29 4.02 1xaxA19 GLU 21 HB2 -0.02 0.05 0.04 -0.04 2.09 2.12 1xaxA19 GLU 21 HB3 -0.04 0.14 0.14 -0.04 1.99 2.20 1xaxA19 GLU 21 HG2 -0.04 -0.02 0.19 -0.04 2.34 2.43 1xaxA19 GLU 21 HG3 -0.02 -0.05 0.09 -0.04 2.34 2.31 1xaxA19 GLU 22 H -0.04 0.10 -0.02 -0.55 8.60 8.11 1xaxA19 GLU 22 HA -0.00 0.12 0.34 -0.75 4.29 3.99 1xaxA19 GLU 22 HB2 -0.02 -0.06 0.12 -0.04 2.09 2.09 1xaxA19 GLU 22 HB3 -0.01 0.08 -0.05 -0.04 1.99 1.97 1xaxA19 GLU 22 HG2 -0.00 0.06 0.01 -0.04 2.34 2.36 1xaxA19 GLU 22 HG3 0.00 0.05 0.05 -0.04 2.34 2.40 1xaxA19 GLN 23 H -0.04 0.01 -0.32 -0.55 8.47 7.57 1xaxA19 GLN 23 HA 0.04 0.12 0.38 -0.75 4.36 4.14 1xaxA19 GLN 23 HB2 -0.05 0.02 0.08 -0.04 2.15 2.16 1xaxA19 GLN 23 HB3 -0.09 -0.05 0.15 -0.04 2.02 1.99 1xaxA19 GLN 23 HG2 -0.11 -0.03 -0.10 -0.04 2.40 2.13 1xaxA19 GLN 23 HG3 -0.02 0.04 -0.02 -0.04 2.39 2.35 1xaxA19 GLN 23 HE21 -0.10 0.05 0.02 -0.04 6.97 6.90 1xaxA19 GLN 23 HE22 -0.13 -0.06 0.03 -0.04 7.69 7.49 1xaxA19 ILE 24 H -0.08 0.38 0.03 -0.55 8.25 8.02 1xaxA19 ILE 24 HA 0.18 0.00 0.38 -0.75 4.18 3.99 1xaxA19 ILE 24 HB -0.14 0.01 0.16 -0.04 1.89 1.87 1xaxA19 ILE 24 HG12 -0.38 -0.03 0.02 -0.04 1.49 1.07 1xaxA19 ILE 24 HG13 -0.25 -0.07 0.16 -0.04 1.21 1.01 1xaxA19 ILE 24 HG23 0.03 0.00 -0.11 -0.04 0.93 0.81 1xaxA19 ILE 24 HD13 -0.80 0.01 -0.16 -0.04 0.88 -0.12 1xaxA19 VAL 25 H 0.01 0.50 -0.00 -0.55 8.24 8.19 1xaxA19 VAL 25 HA 0.06 -0.10 0.35 -0.75 4.13 3.69 1xaxA19 VAL 25 HB 0.02 0.08 0.05 -0.04 2.12 2.23 1xaxA19 VAL 25 HG13 0.02 -0.00 -0.15 -0.04 0.97 0.80 1xaxA19 VAL 25 HG23 0.01 -0.04 0.07 -0.04 0.95 0.94 1xaxA19 GLN 26 H 0.06 0.51 -0.13 -0.55 8.47 8.36 1xaxA19 GLN 26 HA 0.04 -0.01 0.37 -0.75 4.36 4.00 1xaxA19 GLN 26 HB2 0.04 0.00 0.20 -0.04 2.15 2.35 1xaxA19 GLN 26 HB3 0.10 -0.01 0.21 -0.04 2.02 2.27 1xaxA19 GLN 26 HG2 0.08 0.01 -0.16 -0.04 2.40 2.29 1xaxA19 GLN 26 HG3 0.04 -0.01 0.02 -0.04 2.39 2.39 1xaxA19 GLN 26 HE21 0.02 -0.04 -0.01 -0.04 6.97 6.89 1xaxA19 GLN 26 HE22 0.02 0.00 0.01 -0.04 7.69 7.68 1xaxA19 TRP 27 H 0.26 0.82 0.05 -0.55 7.97 8.55 1xaxA19 TRP 27 HA 0.04 0.01 0.35 -0.75 4.62 4.27 1xaxA19 TRP 27 HB2 0.03 -0.08 0.07 -0.04 3.23 3.20 1xaxA19 TRP 27 HB3 0.01 0.17 0.12 -0.04 3.23 3.49 1xaxA19 TRP 27 HD1 0.04 -0.02 0.05 -0.04 7.22 7.25 1xaxA19 TRP 27 HE1 -0.06 -0.02 -0.56 -0.04 10.20 9.52 1xaxA19 TRP 27 HE3 0.06 0.00 -0.00 -0.04 7.59 7.61 1xaxA19 TRP 27 HZ2 0.36 -0.03 -0.12 -0.04 7.44 7.61 1xaxA19 TRP 27 HZ3 0.08 0.03 -0.01 -0.04 7.13 7.19 1xaxA19 TRP 27 HH2 0.18 0.10 -0.05 -0.04 7.19 7.38 1xaxA19 ALA 28 H 0.16 0.62 0.02 -0.55 8.40 8.66 1xaxA19 ALA 28 HA -0.53 0.15 0.57 -0.75 4.34 3.77 1xaxA19 ALA 28 HB3 0.10 -0.02 0.11 -0.04 1.41 1.56 1xaxA19 THR 29 H 0.04 0.11 0.15 -0.55 8.28 8.02 1xaxA19 THR 29 HA -0.01 -0.03 0.35 -0.75 4.39 3.95 1xaxA19 THR 29 HB 0.01 0.07 -0.06 -0.04 4.32 4.31 1xaxA19 THR 29 HG23 0.01 -0.03 -0.04 -0.04 1.22 1.12 1xaxA19 GLY 30 H -0.01 0.47 -0.40 -0.55 8.43 7.94 1xaxA19 GLY 30 HA2 -0.01 -0.03 0.50 -0.51 4.01 3.96 1xaxA19 GLY 30 HA3 0.00 0.07 0.41 -0.51 4.01 3.98 1xaxA19 ALA 31 H -0.12 0.36 -0.34 -0.55 8.40 7.75 1xaxA19 ALA 31 HA -0.08 0.02 0.60 -0.75 4.34 4.12 1xaxA19 ALA 31 HB3 -0.25 0.00 0.19 -0.04 1.41 1.32 1xaxA19 VAL 32 H -0.07 0.15 -0.59 -0.55 8.24 7.18 1xaxA19 VAL 32 HA -0.08 0.16 0.67 -0.75 4.13 4.13 1xaxA19 VAL 32 HB -0.05 -0.03 -0.13 -0.04 2.12 1.86 1xaxA19 VAL 32 HG13 -0.03 0.03 0.08 -0.04 0.97 1.01 1xaxA19 VAL 32 HG23 -0.04 -0.03 -0.13 -0.04 0.95 0.71 1xaxA19 GLN 33 H -0.04 0.35 -0.04 -0.55 8.47 8.19 1xaxA19 GLN 33 HA -0.03 0.16 0.85 -0.75 4.36 4.58 1xaxA19 GLN 33 HB2 -0.03 0.04 0.10 -0.04 2.15 2.22 1xaxA19 GLN 33 HB3 -0.03 0.05 0.10 -0.04 2.02 2.09 1xaxA19 GLN 33 HG2 -0.04 0.12 -0.35 -0.04 2.40 2.09 1xaxA19 GLN 33 HG3 -0.04 -0.03 -0.15 -0.04 2.39 2.13 1xaxA19 GLN 33 HE21 -0.06 -0.04 -0.25 -0.04 6.97 6.59 1xaxA19 GLN 33 HE22 -0.06 -0.03 -0.17 -0.04 7.69 7.38 1xaxA19 PRO 34 HA -0.02 0.06 0.44 -0.51 4.44 4.41 1xaxA19 PRO 34 HB2 -0.01 -0.04 -0.00 -0.04 2.28 2.18 1xaxA19 PRO 34 HB3 -0.02 0.16 0.15 -0.04 2.02 2.28 1xaxA19 PRO 34 HG2 -0.03 -0.12 -0.02 -0.04 2.03 1.82 1xaxA19 PRO 34 HG3 -0.03 0.11 -0.01 -0.04 2.03 2.06 1xaxA19 PRO 34 HD2 -0.04 0.27 -0.84 -0.04 3.68 3.03 1xaxA19 PRO 34 HD3 -0.04 0.18 -0.52 -0.04 3.65 3.23 1xaxA19 GLU 35 H -0.02 0.16 -0.18 -0.55 8.60 8.02 1xaxA19 GLU 35 HA -0.01 0.23 0.86 -0.75 4.29 4.61 1xaxA19 GLU 35 HB2 -0.01 -0.02 -0.04 -0.04 2.09 1.97 1xaxA19 GLU 35 HB3 -0.01 -0.00 0.07 -0.04 1.99 2.00 1xaxA19 GLU 35 HG2 -0.01 0.00 0.15 -0.04 2.34 2.44 1xaxA19 GLU 35 HG3 -0.01 0.02 0.08 -0.04 2.34 2.39 1xaxA19 GLY 36 H -0.02 0.21 -0.62 -0.55 8.43 7.44 1xaxA19 GLY 36 HA2 -0.02 0.15 0.69 -0.51 4.01 4.32 1xaxA19 GLY 36 HA3 -0.03 -0.02 0.32 -0.51 4.01 3.77 1xaxA19 ASN 37 H -0.03 0.04 0.07 -0.55 8.53 8.07 1xaxA19 ASN 37 HA -0.03 0.13 0.51 -0.75 4.76 4.63 1xaxA19 ASN 37 HB2 -0.03 -0.03 0.08 -0.04 2.88 2.85 1xaxA19 ASN 37 HB3 -0.04 0.07 0.09 -0.04 2.79 2.88 1xaxA19 ASN 37 HD21 -0.02 0.00 0.02 -0.04 7.03 6.98 1xaxA19 ASN 37 HD22 -0.03 0.00 0.04 -0.04 7.74 7.71 1xaxA19 GLU 38 H -0.04 0.04 0.13 -0.55 8.60 8.18 1xaxA19 GLU 38 HA -0.04 0.24 0.45 -0.75 4.29 4.19 1xaxA19 GLU 38 HB2 -0.03 -0.02 0.10 -0.04 2.09 2.09 1xaxA19 GLU 38 HB3 -0.04 -0.10 0.09 -0.04 1.99 1.89 1xaxA19 GLU 38 HG2 -0.04 0.05 0.19 -0.04 2.34 2.50 1xaxA19 GLU 38 HG3 -0.03 -0.03 0.17 -0.04 2.34 2.40 1xaxA19 VAL 39 H -0.05 0.68 0.39 -0.55 8.24 8.71 1xaxA19 VAL 39 HA -0.09 0.06 0.44 -0.75 4.13 3.79 1xaxA19 VAL 39 HB -0.09 -0.09 -0.08 -0.04 2.12 1.82 1xaxA19 VAL 39 HG13 -0.08 0.02 -0.27 -0.04 0.97 0.59 1xaxA19 VAL 39 HG23 -0.05 0.02 -0.24 -0.04 0.95 0.64 1xaxA19 GLU 40 H -0.10 0.08 -0.05 -0.55 8.60 7.98 1xaxA19 GLU 40 HA -0.05 0.48 0.95 -0.75 4.29 4.91 1xaxA19 GLU 40 HB2 -0.08 0.09 -0.11 -0.04 2.09 1.95 1xaxA19 GLU 40 HB3 -0.13 -0.12 0.21 -0.04 1.99 1.91 1xaxA19 GLU 40 HG2 -0.06 -0.13 -0.12 -0.04 2.34 1.99 1xaxA19 GLU 40 HG3 -0.04 0.06 -0.12 -0.04 2.34 2.19 1xaxA19 MET 41 H -0.02 0.84 0.27 -0.55 8.47 9.01 1xaxA19 MET 41 HA -0.00 0.20 0.98 -0.75 4.52 4.94 1xaxA19 MET 41 HB2 -0.03 -0.03 -0.15 -0.04 2.15 1.90 1xaxA19 MET 41 HB3 0.02 -0.06 0.08 -0.04 2.03 2.02 1xaxA19 MET 41 HG2 0.06 0.17 -0.21 -0.04 2.63 2.61 1xaxA19 MET 41 HG3 0.02 0.00 -0.09 -0.04 2.56 2.46 1xaxA19 MET 41 HE3 0.07 0.01 -0.11 -0.04 2.10 2.03 1xaxA19 THR 42 H 0.03 0.73 0.13 -0.55 8.28 8.63 1xaxA19 THR 42 HA 0.05 -0.07 0.82 -0.75 4.39 4.43 1xaxA19 THR 42 HB 0.07 -0.07 -0.01 -0.04 4.32 4.28 1xaxA19 THR 42 HG23 0.03 0.02 -0.04 -0.04 1.22 1.18 1xaxA19 VAL 43 H 0.08 0.84 0.19 -0.55 8.24 8.80 1xaxA19 VAL 43 HA 0.10 0.01 0.80 -0.75 4.13 4.28 1xaxA19 VAL 43 HB 0.14 -0.14 -0.06 -0.04 2.12 2.03 1xaxA19 VAL 43 HG13 0.10 -0.00 -0.14 -0.04 0.97 0.88 1xaxA19 VAL 43 HG23 0.09 0.03 -0.51 -0.04 0.95 0.53 1xaxA19 ARG 44 H 0.10 0.29 0.06 -0.55 8.46 8.35 1xaxA19 ARG 44 HA 0.13 0.26 0.99 -0.75 4.34 4.97 1xaxA19 ARG 44 HB2 0.13 0.18 0.09 -0.04 1.90 2.26 1xaxA19 ARG 44 HB3 0.11 -0.10 -0.05 -0.04 1.80 1.72 1xaxA19 ARG 44 HG2 0.09 0.01 0.02 -0.04 1.67 1.76 1xaxA19 ARG 44 HG3 0.09 0.07 -0.10 -0.04 1.67 1.68 1xaxA19 ARG 44 HD2 0.10 0.01 -0.08 -0.04 3.22 3.21 1xaxA19 ARG 44 HD3 0.10 -0.05 -0.09 -0.04 3.22 3.14 1xaxA19 ILE 45 H 0.13 0.74 0.35 -0.55 8.25 8.92 1xaxA19 ILE 45 HA 0.04 0.46 1.13 -0.75 4.18 5.05 1xaxA19 ILE 45 HB 0.09 -0.16 0.06 -0.04 1.89 1.84 1xaxA19 ILE 45 HG12 0.27 0.21 -0.13 -0.04 1.49 1.79 1xaxA19 ILE 45 HG13 0.44 -0.04 -0.15 -0.04 1.21 1.41 1xaxA19 ILE 45 HG23 -0.08 -0.00 -0.33 -0.04 0.93 0.47 1xaxA19 ILE 45 HD13 0.27 -0.04 -0.39 -0.04 0.88 0.68 1xaxA19 VAL 46 H 0.02 0.49 0.17 -0.55 8.24 8.38 1xaxA19 VAL 46 HA 0.03 0.09 0.90 -0.75 4.13 4.40 1xaxA19 VAL 46 HB 0.05 0.02 -0.09 -0.04 2.12 2.06 1xaxA19 VAL 46 HG13 0.02 0.06 -0.11 -0.04 0.97 0.90 1xaxA19 VAL 46 HG23 0.01 0.10 0.16 -0.04 0.95 1.17 1xaxA19 ASP 47 H -0.01 0.23 0.20 -0.55 8.40 8.28 1xaxA19 ASP 47 HA -0.03 -0.02 0.42 -0.75 4.63 4.25 1xaxA19 ASP 47 HB2 -0.02 0.09 0.21 -0.04 2.71 2.95 1xaxA19 ASP 47 HB3 -0.04 -0.13 0.10 -0.04 2.70 2.58 1xaxA19 GLU 48 H -0.07 0.12 0.22 -0.55 8.60 8.32 1xaxA19 GLU 48 HA -0.34 0.18 0.46 -0.75 4.29 3.84 1xaxA19 GLU 48 HB2 0.05 0.11 0.06 -0.04 2.09 2.27 1xaxA19 GLU 48 HB3 -0.02 0.02 0.17 -0.04 1.99 2.11 1xaxA19 GLU 48 HG2 -0.04 -0.24 0.21 -0.04 2.34 2.24 1xaxA19 GLU 48 HG3 0.02 0.10 -0.01 -0.04 2.34 2.40 1xaxA19 ALA 49 H -0.10 0.05 -0.01 -0.55 8.40 7.79 1xaxA19 ALA 49 HA -0.02 0.15 0.35 -0.75 4.34 4.07 1xaxA19 ALA 49 HB3 -0.01 0.04 0.05 -0.04 1.41 1.44 1xaxA19 GLU 50 H -0.08 -0.03 -0.32 -0.55 8.60 7.63 1xaxA19 GLU 50 HA -0.02 0.11 0.29 -0.75 4.29 3.91 1xaxA19 GLU 50 HB2 -0.03 0.05 0.00 -0.04 2.09 2.07 1xaxA19 GLU 50 HB3 -0.00 0.08 -0.02 -0.04 1.99 2.01 1xaxA19 GLU 50 HG2 -0.03 -0.16 0.05 -0.04 2.34 2.16 1xaxA19 GLU 50 HG3 -0.01 0.04 0.08 -0.04 2.34 2.42 1xaxA19 SER 51 H -0.11 0.38 -0.25 -0.55 8.46 7.93 1xaxA19 SER 51 HA 0.08 0.03 0.34 -0.75 4.49 4.18 1xaxA19 SER 51 HB2 0.01 0.04 -0.03 -0.04 3.95 3.92 1xaxA19 SER 51 HB3 -0.03 0.02 0.01 -0.04 3.93 3.89 1xaxA19 HIS 52 H -0.33 0.49 -0.17 -0.55 8.41 7.85 1xaxA19 HIS 52 HA 0.01 0.05 0.28 -0.75 4.63 4.22 1xaxA19 HIS 52 HB2 0.00 0.05 0.05 -0.04 3.26 3.32 1xaxA19 HIS 52 HB3 0.00 0.01 0.01 -0.04 3.20 3.19 1xaxA19 HIS 52 HD2 -0.02 -0.03 -0.15 -0.04 6.97 6.72 1xaxA19 HIS 52 HE1 -0.00 -0.00 0.00 -0.04 7.75 7.70 1xaxA19 GLU 53 H 0.03 0.40 -0.55 -0.55 8.60 7.94 1xaxA19 GLU 53 HA 0.02 0.07 0.61 -0.75 4.29 4.23 1xaxA19 GLU 53 HB2 -0.01 0.10 0.15 -0.04 2.09 2.30 1xaxA19 GLU 53 HB3 -0.03 -0.05 -0.03 -0.04 1.99 1.85 1xaxA19 GLU 53 HG2 0.01 0.01 -0.01 -0.04 2.34 2.31 1xaxA19 GLU 53 HG3 0.02 0.00 -0.06 -0.04 2.34 2.26 1xaxA19 LEU 54 H 0.02 0.58 0.05 -0.55 8.37 8.47 1xaxA19 LEU 54 HA -0.29 0.04 0.41 -0.75 4.35 3.75 1xaxA19 LEU 54 HB2 0.10 0.04 0.22 -0.04 1.64 1.96 1xaxA19 LEU 54 HB3 0.28 -0.00 -0.03 -0.04 1.64 1.85 1xaxA19 LEU 54 HG 0.12 -0.07 -0.08 -0.04 1.64 1.57 1xaxA19 LEU 54 HD13 0.02 0.00 -0.05 -0.04 0.93 0.87 1xaxA19 LEU 54 HD23 -0.03 0.00 -0.08 -0.04 0.89 0.74 1xaxA19 ASN 55 H 0.22 0.74 0.09 -0.55 8.53 9.04 1xaxA19 ASN 55 HA 0.72 0.07 0.39 -0.75 4.76 5.18 1xaxA19 ASN 55 HB2 0.23 -0.10 0.04 -0.04 2.88 3.00 1xaxA19 ASN 55 HB3 0.25 0.04 0.07 -0.04 2.79 3.11 1xaxA19 ASN 55 HD21 0.09 0.06 -0.20 -0.04 7.03 6.94 1xaxA19 ASN 55 HD22 -0.01 -0.10 -0.10 -0.04 7.74 7.49 1xaxA19 LEU 56 H 0.09 0.40 -0.29 -0.55 8.37 8.02 1xaxA19 LEU 56 HA 0.07 -0.21 0.58 -0.75 4.35 4.04 1xaxA19 LEU 56 HB2 0.04 0.28 0.22 -0.04 1.64 2.14 1xaxA19 LEU 56 HB3 0.02 -0.01 -0.02 -0.04 1.64 1.59 1xaxA19 LEU 56 HG 0.03 -0.03 0.04 -0.04 1.64 1.64 1xaxA19 LEU 56 HD13 0.05 0.05 -0.09 -0.04 0.93 0.90 1xaxA19 LEU 56 HD23 0.02 0.00 0.03 -0.04 0.89 0.90 1xaxA19 THR 57 H -0.06 0.47 -0.30 -0.55 8.28 7.83 1xaxA19 THR 57 HA -0.04 -0.02 0.33 -0.75 4.39 3.91 1xaxA19 THR 57 HB -0.31 0.11 0.24 -0.04 4.32 4.31 1xaxA19 THR 57 HG23 -0.16 -0.04 -0.04 -0.04 1.22 0.94 1xaxA19 TYR 58 H -0.01 0.13 -0.85 -0.55 8.29 7.01 1xaxA19 TYR 58 HA 0.01 0.05 0.64 -0.75 4.56 4.51 1xaxA19 TYR 58 HB2 0.08 0.11 0.24 -0.04 3.06 3.44 1xaxA19 TYR 58 HB3 -0.00 -0.08 0.01 -0.04 2.98 2.86 1xaxA19 TYR 58 HD2 0.02 -0.04 -0.14 -0.04 7.15 6.94 1xaxA19 TYR 58 HE2 -0.04 -0.07 -0.11 -0.04 6.85 6.58 1xaxA19 ARG 59 H 0.17 0.34 0.24 -0.55 8.46 8.66 1xaxA19 ARG 59 HA 0.08 0.13 0.64 -0.75 4.34 4.43 1xaxA19 ARG 59 HB2 0.07 -0.02 -0.03 -0.04 1.90 1.88 1xaxA19 ARG 59 HB3 0.08 0.08 -0.07 -0.04 1.80 1.85 1xaxA19 ARG 59 HG2 0.12 -0.00 -0.09 -0.04 1.67 1.66 1xaxA19 ARG 59 HG3 0.20 0.05 0.04 -0.04 1.67 1.92 1xaxA19 ARG 59 HD2 0.15 -0.17 -0.04 -0.04 3.22 3.12 1xaxA19 ARG 59 HD3 0.09 0.12 -0.51 -0.04 3.22 2.87 1xaxA19 GLY 60 H 0.11 0.05 0.28 -0.55 8.43 8.32 1xaxA19 GLY 60 HA2 0.05 -0.04 0.39 -0.51 4.01 3.91 1xaxA19 GLY 60 HA3 0.04 0.22 1.03 -0.51 4.01 4.79 1xaxA19 LYS 61 H 0.11 -0.11 -0.12 -0.55 8.42 7.75 1xaxA19 LYS 61 HA 0.05 0.09 0.29 -0.75 4.32 4.00 1xaxA19 LYS 61 HB2 0.17 -0.04 0.09 -0.04 1.87 2.05 1xaxA19 LYS 61 HB3 0.04 0.04 0.07 -0.04 1.79 1.89 1xaxA19 LYS 61 HG2 -0.02 -0.13 0.15 -0.04 1.46 1.42 1xaxA19 LYS 61 HG3 0.06 0.07 0.08 -0.04 1.46 1.63 1xaxA19 LYS 61 HD2 0.14 -0.05 0.06 -0.04 1.69 1.79 1xaxA19 LYS 61 HD3 -0.09 0.09 0.07 -0.04 1.68 1.71 1xaxA19 LYS 61 HE2 0.21 -0.02 0.01 -0.04 2.99 3.14 1xaxA19 LYS 61 HE3 0.45 0.01 0.02 -0.04 2.99 3.43 1xaxA19 ASP 62 H -0.01 0.03 0.13 -0.55 8.40 7.99 1xaxA19 ASP 62 HA -0.03 0.08 0.33 -0.75 4.63 4.25 1xaxA19 ASP 62 HB2 -0.04 -0.01 0.18 -0.04 2.71 2.80 1xaxA19 ASP 62 HB3 -0.06 0.05 0.03 -0.04 2.70 2.67 1xaxA19 ARG 63 H -0.09 0.07 0.09 -0.55 8.46 7.97 1xaxA19 ARG 63 HA -0.17 0.23 0.81 -0.75 4.34 4.46 1xaxA19 ARG 63 HB2 -0.07 -0.02 0.02 -0.04 1.90 1.78 1xaxA19 ARG 63 HB3 -0.11 0.03 0.07 -0.04 1.80 1.75 1xaxA19 ARG 63 HG2 -0.08 -0.02 0.12 -0.04 1.67 1.64 1xaxA19 ARG 63 HG3 -0.05 0.09 -0.01 -0.04 1.67 1.65 1xaxA19 ARG 63 HD2 -0.05 -0.02 0.03 -0.04 3.22 3.14 1xaxA19 ARG 63 HD3 -0.04 -0.04 0.04 -0.04 3.22 3.14 1xaxA19 PRO 64 HA -0.59 -0.05 0.35 -0.51 4.44 3.65 1xaxA19 PRO 64 HB2 -0.08 0.03 0.20 -0.04 2.28 2.39 1xaxA19 PRO 64 HB3 -0.03 0.01 0.12 -0.04 2.02 2.08 1xaxA19 PRO 64 HG2 -0.05 0.05 0.10 -0.04 2.03 2.09 1xaxA19 PRO 64 HG3 -0.04 0.00 0.10 -0.04 2.03 2.05 1xaxA19 PRO 64 HD2 -0.12 0.12 0.18 -0.04 3.68 3.82 1xaxA19 PRO 64 HD3 -0.17 0.14 0.17 -0.04 3.65 3.75 1xaxA19 THR 65 H -0.27 0.02 0.22 -0.55 8.28 7.69 1xaxA19 THR 65 HA -0.03 0.22 0.87 -0.75 4.39 4.70 1xaxA19 THR 65 HB -0.07 0.23 0.08 -0.04 4.32 4.52 1xaxA19 THR 65 HG23 0.10 -0.02 -0.09 -0.04 1.22 1.17 1xaxA19 ASN 66 H 0.03 0.05 0.17 -0.55 8.53 8.23 1xaxA19 ASN 66 HA 0.05 0.16 0.97 -0.75 4.76 5.18 1xaxA19 ASN 66 HB2 0.04 -0.02 0.06 -0.04 2.88 2.92 1xaxA19 ASN 66 HB3 0.03 0.07 -0.06 -0.04 2.79 2.80 1xaxA19 ASN 66 HD21 0.12 0.07 -0.02 -0.04 7.03 7.16 1xaxA19 ASN 66 HD22 0.09 -0.03 -0.08 -0.04 7.74 7.68 1xaxA19 VAL 67 H 0.02 0.04 0.11 -0.55 8.24 7.87 1xaxA19 VAL 67 HA -0.05 0.11 0.95 -0.75 4.13 4.39 1xaxA19 VAL 67 HB -0.22 0.08 0.18 -0.04 2.12 2.12 1xaxA19 VAL 67 HG13 -0.04 -0.02 -0.11 -0.04 0.97 0.75 1xaxA19 VAL 67 HG23 0.07 0.00 0.08 -0.04 0.95 1.06 1xaxA19 LEU 68 H -0.02 0.17 0.06 -0.55 8.37 8.04 1xaxA19 LEU 68 HA -0.07 0.08 0.68 -0.75 4.35 4.28 1xaxA19 LEU 68 HB2 -0.03 -0.08 0.08 -0.04 1.64 1.58 1xaxA19 LEU 68 HB3 -0.04 0.08 0.16 -0.04 1.64 1.81 1xaxA19 LEU 68 HG -0.38 0.21 -0.23 -0.04 1.64 1.20 1xaxA19 LEU 68 HD13 -0.18 -0.02 0.07 -0.04 0.93 0.76 1xaxA19 LEU 68 HD23 -0.14 -0.03 -0.11 -0.04 0.89 0.57 1xaxA19 SER 69 H -0.13 0.13 0.22 -0.55 8.46 8.13 1xaxA19 SER 69 HA -0.06 -0.10 0.97 -0.75 4.49 4.54 1xaxA19 SER 69 HB2 -0.02 0.16 0.10 -0.04 3.95 4.14 1xaxA19 SER 69 HB3 0.01 0.04 0.05 -0.04 3.93 3.99 1xaxA19 PHE 70 H 0.13 0.64 0.11 -0.55 8.34 8.67 1xaxA19 PHE 70 HA 0.05 0.17 0.62 -0.75 4.62 4.71 1xaxA19 PHE 70 HB2 0.05 -0.13 -0.34 -0.04 3.15 2.69 1xaxA19 PHE 70 HB3 0.04 -0.05 0.03 -0.04 3.06 3.03 1xaxA19 PHE 70 HD2 0.06 0.01 -0.13 -0.04 7.28 7.17 1xaxA19 PHE 70 HE2 0.13 -0.05 -0.05 -0.04 7.38 7.37 1xaxA19 PHE 70 HZ 0.26 -0.10 -0.05 -0.04 7.32 7.38 1xaxA19 PRO 71 HA 0.24 -0.04 0.56 -0.51 4.44 4.69 1xaxA19 PRO 71 HB2 0.16 0.15 0.00 -0.04 2.28 2.55 1xaxA19 PRO 71 HB3 0.18 0.04 0.09 -0.04 2.02 2.28 1xaxA19 PRO 71 HG2 0.10 0.04 0.08 -0.04 2.03 2.21 1xaxA19 PRO 71 HG3 0.08 0.15 0.07 -0.04 2.03 2.30 1xaxA19 PRO 71 HD2 0.19 0.09 0.12 -0.04 3.68 4.03 1xaxA19 PRO 71 HD3 0.10 0.09 -0.03 -0.04 3.65 3.76 1xaxA19 PHE 72 H 0.52 0.02 0.12 -0.55 8.34 8.45 1xaxA19 PHE 72 HA 0.02 0.10 0.38 -0.75 4.62 4.36 1xaxA19 PHE 72 HB2 -0.00 -0.03 0.10 -0.04 3.15 3.18 1xaxA19 PHE 72 HB3 0.01 -0.07 0.11 -0.04 3.06 3.07 1xaxA19 PHE 72 HD2 0.03 -0.07 -0.07 -0.04 7.28 7.13 1xaxA19 PHE 72 HE2 0.01 -0.00 -0.14 -0.04 7.38 7.21 1xaxA19 PHE 72 HZ -0.02 -0.03 -0.17 -0.04 7.32 7.06 1xaxA19 GLU 73 H -0.04 0.07 0.07 -0.55 8.60 8.16 1xaxA19 GLU 73 HA -0.20 0.09 0.35 -0.75 4.29 3.78 1xaxA19 GLU 73 HB2 -0.12 -0.05 0.17 -0.04 2.09 2.05 1xaxA19 GLU 73 HB3 -0.13 0.03 -0.00 -0.04 1.99 1.85 1xaxA19 GLU 73 HG2 -0.05 0.06 0.01 -0.04 2.34 2.32 1xaxA19 GLU 73 HG3 -0.04 -0.05 0.08 -0.04 2.34 2.29 1xaxA19 CYS 74 H -0.28 0.25 0.17 -0.55 8.50 8.10 1xaxA19 CYS 74 HA -0.45 0.10 0.68 -0.75 4.58 4.15 1xaxA19 CYS 74 HB2 -0.18 0.02 -0.08 -0.04 2.97 2.70 1xaxA19 CYS 74 HB3 -0.10 0.03 0.13 -0.04 2.97 2.99 1xaxA19 PRO 75 HA -0.05 0.08 0.33 -0.51 4.44 4.29 1xaxA19 PRO 75 HB2 -0.02 -0.03 0.07 -0.04 2.28 2.26 1xaxA19 PRO 75 HB3 -0.03 0.05 0.05 -0.04 2.02 2.05 1xaxA19 PRO 75 HG2 -0.00 -0.19 0.05 -0.04 2.03 1.84 1xaxA19 PRO 75 HG3 -0.02 0.06 0.04 -0.04 2.03 2.07 1xaxA19 PRO 75 HD2 -0.14 0.11 0.15 -0.04 3.68 3.76 1xaxA19 PRO 75 HD3 -0.15 0.23 -0.09 -0.04 3.65 3.60 1xaxA19 ASP 76 H -0.00 -0.02 -0.06 -0.55 8.40 7.77 1xaxA19 ASP 76 HA -0.01 0.31 0.93 -0.75 4.63 5.11 1xaxA19 ASP 76 HB2 0.01 -0.10 0.14 -0.04 2.71 2.72 1xaxA19 ASP 76 HB3 0.01 0.01 0.10 -0.04 2.70 2.78 1xaxA19 GLU 77 H 0.03 -0.11 0.17 -0.55 8.60 8.15 1xaxA19 GLU 77 HA 0.08 0.32 0.90 -0.75 4.29 4.83 1xaxA19 GLU 77 HB2 0.06 0.05 0.07 -0.04 2.09 2.22 1xaxA19 GLU 77 HB3 0.03 0.07 -0.04 -0.04 1.99 2.01 1xaxA19 GLU 77 HG2 0.03 -0.21 0.18 -0.04 2.34 2.31 1xaxA19 GLU 77 HG3 0.04 0.05 0.01 -0.04 2.34 2.39 1xaxA19 VAL 78 H 0.05 -0.11 0.18 -0.55 8.24 7.81 1xaxA19 VAL 78 HA 0.05 0.02 0.36 -0.75 4.13 3.80 1xaxA19 VAL 78 HB 0.09 -0.08 0.11 -0.04 2.12 2.19 1xaxA19 VAL 78 HG13 0.06 -0.02 -0.01 -0.04 0.97 0.95 1xaxA19 VAL 78 HG23 0.19 0.01 -0.43 -0.04 0.95 0.68 1xaxA19 GLU 79 H 0.04 0.18 0.07 -0.55 8.60 8.35 1xaxA19 GLU 79 HA 0.03 0.08 0.74 -0.75 4.29 4.38 1xaxA19 GLU 79 HB2 0.02 -0.01 0.01 -0.04 2.09 2.06 1xaxA19 GLU 79 HB3 0.01 0.00 0.05 -0.04 1.99 2.01 1xaxA19 GLU 79 HG2 0.02 -0.22 0.10 -0.04 2.34 2.19 1xaxA19 GLU 79 HG3 0.03 0.36 -0.08 -0.04 2.34 2.61 1xaxA19 LEU 80 H -0.03 0.25 0.14 -0.55 8.37 8.17 1xaxA19 LEU 80 HA -0.05 0.10 0.48 -0.75 4.35 4.13 1xaxA19 LEU 80 HB2 -0.07 0.08 0.07 -0.04 1.64 1.68 1xaxA19 LEU 80 HB3 -0.02 0.14 -0.11 -0.04 1.64 1.60 1xaxA19 LEU 80 HG -0.16 -0.02 -0.23 -0.04 1.64 1.18 1xaxA19 LEU 80 HD13 -0.16 0.03 -0.13 -0.04 0.93 0.64 1xaxA19 LEU 80 HD23 0.11 -0.03 -0.21 -0.04 0.89 0.72 1xaxA19 PRO 81 HA -0.12 -0.02 0.51 -0.51 4.44 4.30 1xaxA19 PRO 81 HB2 -0.10 -0.01 0.03 -0.04 2.28 2.16 1xaxA19 PRO 81 HB3 -0.08 0.07 0.16 -0.04 2.02 2.13 1xaxA19 PRO 81 HG2 -0.09 0.02 0.10 -0.04 2.03 2.02 1xaxA19 PRO 81 HG3 -0.06 0.06 0.08 -0.04 2.03 2.06 1xaxA19 PRO 81 HD2 -0.07 0.12 0.22 -0.04 3.68 3.91 1xaxA19 PRO 81 HD3 -0.06 0.09 0.16 -0.04 3.65 3.81 1xaxA19 LEU 82 H -0.20 0.24 0.31 -0.55 8.37 8.17 1xaxA19 LEU 82 HA -0.22 -0.00 0.61 -0.75 4.35 3.98 1xaxA19 LEU 82 HB2 -0.58 -0.08 0.11 -0.04 1.64 1.06 1xaxA19 LEU 82 HB3 -0.50 0.14 -0.40 -0.04 1.64 0.84 1xaxA19 LEU 82 HG -1.06 0.02 -0.15 -0.04 1.64 0.40 1xaxA19 LEU 82 HD13 -0.52 0.10 0.11 -0.04 0.93 0.57 1xaxA19 LEU 82 HD23 -0.22 0.00 -0.49 -0.04 0.89 0.14 1xaxA19 LEU 83 H -0.14 0.33 0.41 -0.55 8.37 8.42 1xaxA19 LEU 83 HA -0.05 0.17 0.96 -0.75 4.35 4.68 1xaxA19 LEU 83 HB2 -0.07 0.04 -0.15 -0.04 1.64 1.42 1xaxA19 LEU 83 HB3 -0.00 0.03 0.04 -0.04 1.64 1.67 1xaxA19 LEU 83 HG -0.24 0.07 -0.01 -0.04 1.64 1.42 1xaxA19 LEU 83 HD13 -0.15 -0.03 -0.15 -0.04 0.93 0.56 1xaxA19 LEU 83 HD23 -0.19 -0.01 0.01 -0.04 0.89 0.66 1xaxA19 GLY 84 H -0.05 -0.01 0.31 -0.55 8.43 8.13 1xaxA19 GLY 84 HA2 0.07 -0.03 0.43 -0.51 4.01 3.97 1xaxA19 GLY 84 HA3 0.14 0.19 0.67 -0.51 4.01 4.50 1xaxA19 ASP 85 H 0.16 0.71 0.31 -0.55 8.40 9.02 1xaxA19 ASP 85 HA 0.10 0.09 0.75 -0.75 4.63 4.82 1xaxA19 ASP 85 HB2 0.08 -0.06 0.02 -0.04 2.71 2.71 1xaxA19 ASP 85 HB3 0.24 0.09 0.06 -0.04 2.70 3.04 1xaxA19 LEU 86 H 0.13 0.06 -0.12 -0.55 8.37 7.89 1xaxA19 LEU 86 HA 0.06 0.13 0.97 -0.75 4.35 4.74 1xaxA19 LEU 86 HB2 0.07 0.21 0.15 -0.04 1.64 2.04 1xaxA19 LEU 86 HB3 0.04 -0.16 0.01 -0.04 1.64 1.49 1xaxA19 LEU 86 HG 0.03 0.10 -0.11 -0.04 1.64 1.62 1xaxA19 LEU 86 HD13 0.02 -0.01 -0.12 -0.04 0.93 0.77 1xaxA19 LEU 86 HD23 -0.07 -0.00 -0.27 -0.04 0.89 0.51 1xaxA19 VAL 87 H -0.02 0.61 0.28 -0.55 8.24 8.55 1xaxA19 VAL 87 HA 0.06 0.26 0.90 -0.75 4.13 4.59 1xaxA19 VAL 87 HB -0.12 0.02 0.01 -0.04 2.12 1.99 1xaxA19 VAL 87 HG13 0.05 -0.04 -0.06 -0.04 0.97 0.87 1xaxA19 VAL 87 HG23 0.18 -0.02 -0.43 -0.04 0.95 0.64 1xaxA19 ILE 88 H 0.00 0.49 0.29 -0.55 8.25 8.48 1xaxA19 ILE 88 HA -0.04 0.16 0.99 -0.75 4.18 4.54 1xaxA19 ILE 88 HB -0.07 -0.07 -0.04 -0.04 1.89 1.66 1xaxA19 ILE 88 HG12 -0.17 0.04 -0.01 -0.04 1.49 1.32 1xaxA19 ILE 88 HG13 -0.07 -0.00 -0.26 -0.04 1.21 0.84 1xaxA19 ILE 88 HG23 -0.06 0.05 0.14 -0.04 0.93 1.02 1xaxA19 ILE 88 HD13 -0.08 -0.00 -0.17 -0.04 0.88 0.58 1xaxA19 CYS 89 H -0.02 0.38 0.28 -0.55 8.50 8.58 1xaxA19 CYS 89 HA -0.02 0.32 0.74 -0.75 4.58 4.87 1xaxA19 CYS 89 HB2 -0.00 0.12 0.25 -0.04 2.97 3.30 1xaxA19 CYS 89 HB3 -0.01 -0.22 0.06 -0.04 2.97 2.76 1xaxA19 ARG 90 H -0.02 0.23 0.01 -0.55 8.46 8.14 1xaxA19 ARG 90 HA -0.09 0.13 0.47 -0.75 4.34 4.09 1xaxA19 ARG 90 HB2 0.01 0.04 -0.01 -0.04 1.90 1.90 1xaxA19 ARG 90 HB3 0.02 0.09 -0.02 -0.04 1.80 1.86 1xaxA19 ARG 90 HG2 0.03 0.06 -0.08 -0.04 1.67 1.65 1xaxA19 ARG 90 HG3 0.00 -0.21 0.04 -0.04 1.67 1.46 1xaxA19 ARG 90 HD2 0.00 0.01 -0.41 -0.04 3.22 2.79 1xaxA19 ARG 90 HD3 0.03 0.05 -0.07 -0.04 3.22 3.19 1xaxA19 GLN 91 H -0.02 0.07 -0.07 -0.55 8.47 7.91 1xaxA19 GLN 91 HA -0.01 0.12 0.33 -0.75 4.36 4.04 1xaxA19 GLN 91 HB2 -0.01 0.12 0.03 -0.04 2.15 2.25 1xaxA19 GLN 91 HB3 -0.01 -0.02 0.11 -0.04 2.02 2.07 1xaxA19 GLN 91 HG2 -0.01 -0.21 0.02 -0.04 2.40 2.15 1xaxA19 GLN 91 HG3 -0.00 0.14 -0.11 -0.04 2.39 2.38 1xaxA19 GLN 91 HE21 -0.01 -0.09 0.13 -0.04 6.97 6.96 1xaxA19 GLN 91 HE22 -0.01 -0.07 0.09 -0.04 7.69 7.66 1xaxA19 VAL 92 H -0.02 0.04 -0.40 -0.55 8.24 7.32 1xaxA19 VAL 92 HA -0.01 0.17 0.57 -0.75 4.13 4.11 1xaxA19 VAL 92 HB 0.01 0.07 0.01 -0.04 2.12 2.17 1xaxA19 VAL 92 HG13 0.01 0.00 0.02 -0.04 0.97 0.96 1xaxA19 VAL 92 HG23 0.00 0.01 0.10 -0.04 0.95 1.02 1xaxA19 VAL 93 H -0.03 0.33 0.00 -0.55 8.24 7.99 1xaxA19 VAL 93 HA 0.11 0.11 0.46 -0.75 4.13 4.06 1xaxA19 VAL 93 HB 0.08 0.03 0.03 -0.04 2.12 2.22 1xaxA19 VAL 93 HG13 -0.04 0.08 0.08 -0.04 0.97 1.05 1xaxA19 VAL 93 HG23 -0.25 -0.01 -0.03 -0.04 0.95 0.62 1xaxA19 GLU 94 H -0.10 0.60 -0.01 -0.55 8.60 8.55 1xaxA19 GLU 94 HA -0.24 0.03 0.35 -0.75 4.29 3.68 1xaxA19 GLU 94 HB2 -0.08 -0.08 0.09 -0.04 2.09 1.98 1xaxA19 GLU 94 HB3 -0.05 0.04 -0.04 -0.04 1.99 1.90 1xaxA19 GLU 94 HG2 -0.03 0.01 0.01 -0.04 2.34 2.29 1xaxA19 GLU 94 HG3 0.03 -0.08 -0.06 -0.04 2.34 2.18 1xaxA19 ARG 95 H -0.05 0.19 -0.63 -0.55 8.46 7.42 1xaxA19 ARG 95 HA -0.04 0.05 0.46 -0.75 4.34 4.05 1xaxA19 ARG 95 HB2 -0.02 0.12 0.21 -0.04 1.90 2.17 1xaxA19 ARG 95 HB3 -0.02 0.09 0.25 -0.04 1.80 2.09 1xaxA19 ARG 95 HG2 -0.01 0.01 -0.10 -0.04 1.67 1.52 1xaxA19 ARG 95 HG3 -0.02 -0.04 0.03 -0.04 1.67 1.60 1xaxA19 ARG 95 HD2 -0.01 -0.03 0.03 -0.04 3.22 3.17 1xaxA19 ARG 95 HD3 -0.01 -0.02 0.02 -0.04 3.22 3.18 1xaxA19 GLU 96 H -0.02 0.61 -0.04 -0.55 8.60 8.61 1xaxA19 GLU 96 HA -0.00 0.05 0.44 -0.75 4.29 4.02 1xaxA19 GLU 96 HB2 0.05 0.15 0.23 -0.04 2.09 2.48 1xaxA19 GLU 96 HB3 0.16 0.01 -0.01 -0.04 1.99 2.11 1xaxA19 GLU 96 HG2 0.02 0.01 0.04 -0.04 2.34 2.37 1xaxA19 GLU 96 HG3 0.01 -0.01 0.04 -0.04 2.34 2.34 1xaxA19 ALA 97 H -0.23 0.74 -0.19 -0.55 8.40 8.18 1xaxA19 ALA 97 HA -0.23 0.04 0.42 -0.75 4.34 3.83 1xaxA19 ALA 97 HB3 -1.09 0.04 0.02 -0.04 1.41 0.34 1xaxA19 SER 98 H -0.12 0.27 -0.50 -0.55 8.46 7.56 1xaxA19 SER 98 HA -0.06 0.06 0.62 -0.75 4.49 4.35 1xaxA19 SER 98 HB2 -0.05 -0.04 0.12 -0.04 3.95 3.94 1xaxA19 SER 98 HB3 -0.05 0.07 0.24 -0.04 3.93 4.15 1xaxA19 GLU 99 H -0.04 0.44 -0.09 -0.55 8.60 8.35 1xaxA19 GLU 99 HA -0.02 0.10 0.63 -0.75 4.29 4.25 1xaxA19 GLU 99 HB2 -0.02 -0.02 0.09 -0.04 2.09 2.10 1xaxA19 GLU 99 HB3 -0.01 0.02 0.11 -0.04 1.99 2.07 1xaxA19 GLU 99 HG2 -0.01 0.00 0.09 -0.04 2.34 2.39 1xaxA19 GLU 99 HG3 -0.01 -0.06 0.00 -0.04 2.34 2.24 1xaxA19 GLN 100 H -0.02 0.44 -0.12 -0.55 8.47 8.23 1xaxA19 GLN 100 HA 0.00 0.02 0.38 -0.75 4.36 4.02 1xaxA19 GLN 100 HB2 0.02 -0.05 0.03 -0.04 2.15 2.11 1xaxA19 GLN 100 HB3 0.03 0.17 0.13 -0.04 2.02 2.31 1xaxA19 GLN 100 HG2 -0.03 0.10 0.13 -0.04 2.40 2.57 1xaxA19 GLN 100 HG3 0.00 -0.07 -0.37 -0.04 2.39 1.92 1xaxA19 GLN 100 HE21 0.07 -0.05 -0.10 -0.04 6.97 6.85 1xaxA19 GLN 100 HE22 0.04 0.05 -0.11 -0.04 7.69 7.62 1xaxA19 GLU 101 H -0.02 0.12 -0.64 -0.55 8.60 7.51 1xaxA19 GLU 101 HA -0.02 0.02 0.23 -0.75 4.29 3.77 1xaxA19 GLU 101 HB2 -0.00 0.20 0.27 -0.04 2.09 2.51 1xaxA19 GLU 101 HB3 -0.01 -0.10 0.15 -0.04 1.99 1.99 1xaxA19 GLU 101 HG2 -0.01 0.13 -0.49 -0.04 2.34 1.93 1xaxA19 GLU 101 HG3 -0.00 -0.01 -0.15 -0.04 2.34 2.13 1xaxA19 LYS 102 H -0.02 0.27 0.02 -0.55 8.42 8.13 1xaxA19 LYS 102 HA -0.00 0.18 0.71 -0.75 4.32 4.45 1xaxA19 LYS 102 HB2 0.02 -0.07 -0.22 -0.04 1.87 1.57 1xaxA19 LYS 102 HB3 0.03 -0.00 -0.02 -0.04 1.79 1.75 1xaxA19 LYS 102 HG2 0.03 -0.03 -0.03 -0.04 1.46 1.39 1xaxA19 LYS 102 HG3 0.02 0.01 0.11 -0.04 1.46 1.55 1xaxA19 LYS 102 HD2 0.01 0.15 -0.08 -0.04 1.69 1.73 1xaxA19 LYS 102 HD3 0.01 -0.02 -0.71 -0.04 1.68 0.92 1xaxA19 LYS 102 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.92 1xaxA19 LYS 102 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97 1xaxA19 PRO 103 HA -0.04 0.06 0.46 -0.51 4.44 4.41 1xaxA19 PRO 103 HB2 -0.15 -0.20 0.05 -0.04 2.28 1.94 1xaxA19 PRO 103 HB3 -0.11 0.10 0.14 -0.04 2.02 2.11 1xaxA19 PRO 103 HG2 -0.02 -0.04 0.12 -0.04 2.03 2.05 1xaxA19 PRO 103 HG3 -0.05 0.13 0.10 -0.04 2.03 2.17 1xaxA19 PRO 103 HD2 0.01 0.18 0.22 -0.04 3.68 4.05 1xaxA19 PRO 103 HD3 -0.02 0.19 0.18 -0.04 3.65 3.96 1xaxA19 LEU 104 H 0.00 0.22 0.21 -0.55 8.37 8.26 1xaxA19 LEU 104 HA 0.15 0.14 0.46 -0.75 4.35 4.36 1xaxA19 LEU 104 HB2 0.14 0.03 0.13 -0.04 1.64 1.90 1xaxA19 LEU 104 HB3 0.64 -0.05 0.01 -0.04 1.64 2.20 1xaxA19 LEU 104 HG 0.03 0.15 0.02 -0.04 1.64 1.80 1xaxA19 LEU 104 HD13 0.27 0.01 -0.02 -0.04 0.93 1.15 1xaxA19 LEU 104 HD23 -0.13 -0.01 -0.02 -0.04 0.89 0.68 1xaxA19 MET 105 H -0.08 0.10 -0.27 -0.55 8.47 7.68 1xaxA19 MET 105 HA -0.02 0.02 0.34 -0.75 4.52 4.11 1xaxA19 MET 105 HB2 -0.50 -0.01 0.07 -0.04 2.15 1.67 1xaxA19 MET 105 HB3 -1.09 0.14 -0.08 -0.04 2.03 0.96 1xaxA19 MET 105 HG2 -1.24 0.11 -0.03 -0.04 2.63 1.43 1xaxA19 MET 105 HG3 -0.49 -0.03 -0.01 -0.04 2.56 1.99 1xaxA19 MET 105 HE3 -0.15 -0.05 -0.05 -0.04 2.10 1.81 1xaxA19 ALA 106 H -0.03 0.22 -0.25 -0.55 8.40 7.80 1xaxA19 ALA 106 HA -0.62 0.12 0.45 -0.75 4.34 3.53 1xaxA19 ALA 106 HB3 -0.33 0.06 0.01 -0.04 1.41 1.11 1xaxA19 HIS 107 H 0.13 0.17 -0.40 -0.55 8.41 7.76 1xaxA19 HIS 107 HA -0.02 0.07 0.33 -0.75 4.63 4.26 1xaxA19 HIS 107 HB2 0.01 0.13 0.10 -0.04 3.26 3.47 1xaxA19 HIS 107 HB3 0.06 0.03 0.09 -0.04 3.20 3.33 1xaxA19 HIS 107 HD2 -0.41 -0.08 -0.22 -0.04 6.97 6.22 1xaxA19 HIS 107 HE1 -0.06 0.00 -0.18 -0.04 7.75 7.47 1xaxA19 TRP 108 H 0.48 0.63 -0.20 -0.55 7.97 8.34 1xaxA19 TRP 108 HA 0.08 0.01 0.40 -0.75 4.62 4.35 1xaxA19 TRP 108 HB2 0.08 0.18 0.11 -0.04 3.23 3.56 1xaxA19 TRP 108 HB3 0.09 0.01 -0.10 -0.04 3.23 3.19 1xaxA19 TRP 108 HD1 0.06 -0.01 -0.16 -0.04 7.22 7.07 1xaxA19 TRP 108 HE1 0.04 -0.03 -0.24 -0.04 10.20 9.93 1xaxA19 TRP 108 HE3 0.05 0.25 -0.03 -0.04 7.59 7.82 1xaxA19 TRP 108 HZ2 0.03 -0.05 -0.08 -0.04 7.44 7.30 1xaxA19 TRP 108 HZ3 -0.02 0.02 -0.05 -0.04 7.13 7.05 1xaxA19 TRP 108 HH2 -0.00 0.04 -0.06 -0.04 7.19 7.13 1xaxA19 ALA 109 H 0.26 0.40 -0.12 -0.55 8.40 8.40 1xaxA19 ALA 109 HA 0.20 -0.02 0.31 -0.75 4.34 4.08 1xaxA19 ALA 109 HB3 0.16 0.06 0.07 -0.04 1.41 1.65 1xaxA19 HIS 110 H 0.08 0.54 -0.42 -0.55 8.41 8.06 1xaxA19 HIS 110 HA 0.14 0.07 0.52 -0.75 4.63 4.61 1xaxA19 HIS 110 HB2 -0.02 0.18 0.06 -0.04 3.26 3.45 1xaxA19 HIS 110 HB3 -0.11 0.01 0.02 -0.04 3.20 3.07 1xaxA19 HIS 110 HD2 -0.08 -0.02 -0.11 -0.04 6.97 6.71 1xaxA19 HIS 110 HE1 0.09 0.02 -0.03 -0.04 7.75 7.78 1xaxA19 MET 111 H -0.01 0.76 -0.01 -0.55 8.47 8.66 1xaxA19 MET 111 HA 0.10 0.00 0.38 -0.75 4.52 4.25 1xaxA19 MET 111 HB2 -0.19 0.08 0.26 -0.04 2.15 2.25 1xaxA19 MET 111 HB3 -0.18 -0.11 -0.05 -0.04 2.03 1.65 1xaxA19 MET 111 HG2 -0.58 0.17 0.08 -0.04 2.63 2.25 1xaxA19 MET 111 HG3 -0.26 -0.13 -0.07 -0.04 2.56 2.06 1xaxA19 MET 111 HE3 -0.03 -0.02 0.02 -0.04 2.10 2.03 1xaxA19 VAL 112 H 0.04 0.82 -0.15 -0.55 8.24 8.40 1xaxA19 VAL 112 HA -0.02 -0.01 0.32 -0.75 4.13 3.66 1xaxA19 VAL 112 HB 0.09 -0.00 -0.14 -0.04 2.12 2.03 1xaxA19 VAL 112 HG13 0.17 -0.00 -0.09 -0.04 0.97 1.00 1xaxA19 VAL 112 HG23 0.13 0.09 0.01 -0.04 0.95 1.14 1xaxA19 VAL 113 H 0.05 0.41 -0.24 -0.55 8.24 7.91 1xaxA19 VAL 113 HA 0.14 -0.02 0.39 -0.75 4.13 3.89 1xaxA19 VAL 113 HB 0.11 0.06 0.14 -0.04 2.12 2.40 1xaxA19 VAL 113 HG13 -0.12 0.01 0.11 -0.04 0.97 0.92 1xaxA19 VAL 113 HG23 0.07 -0.02 0.02 -0.04 0.95 0.97 1xaxA19 HIS 114 H -0.08 0.53 -0.39 -0.55 8.41 7.92 1xaxA19 HIS 114 HA -0.32 0.04 0.57 -0.75 4.63 4.17 1xaxA19 HIS 114 HB2 -0.32 -0.04 0.05 -0.04 3.26 2.91 1xaxA19 HIS 114 HB3 -0.25 0.29 0.13 -0.04 3.20 3.33 1xaxA19 HIS 114 HD2 -0.80 -0.04 -0.18 -0.04 6.97 5.91 1xaxA19 HIS 114 HE1 -0.11 -0.07 -0.04 -0.04 7.75 7.48 1xaxA19 GLY 115 H -0.53 0.83 0.06 -0.55 8.43 8.26 1xaxA19 GLY 115 HA2 -0.62 0.03 0.43 -0.51 4.01 3.35 1xaxA19 GLY 115 HA3 -0.43 -0.02 0.29 -0.51 4.01 3.34 1xaxA19 SER 116 H -0.14 0.34 -0.53 -0.55 8.46 7.59 1xaxA19 SER 116 HA 0.02 0.12 0.65 -0.75 4.49 4.52 1xaxA19 SER 116 HB2 0.08 0.22 0.04 -0.04 3.95 4.25 1xaxA19 SER 116 HB3 0.22 -0.12 0.13 -0.04 3.93 4.11 1xaxA19 LEU 117 H -0.23 0.44 0.11 -0.55 8.37 8.14 1xaxA19 LEU 117 HA -0.13 -0.27 0.49 -0.75 4.35 3.68 1xaxA19 LEU 117 HB2 -1.61 -0.04 0.23 -0.04 1.64 0.18 1xaxA19 LEU 117 HB3 -0.45 0.32 0.28 -0.04 1.64 1.74 1xaxA19 LEU 117 HG -0.05 0.10 -0.29 -0.04 1.64 1.36 1xaxA19 LEU 117 HD13 -0.09 -0.02 0.11 -0.04 0.93 0.88 1xaxA19 LEU 117 HD23 -0.20 0.01 0.00 -0.04 0.89 0.66 1xaxA19 HIS 118 H 0.03 0.36 -0.29 -0.55 8.41 7.97 1xaxA19 HIS 118 HA -0.05 0.01 0.35 -0.75 4.63 4.19 1xaxA19 HIS 118 HB2 -0.05 0.26 0.12 -0.04 3.26 3.54 1xaxA19 HIS 118 HB3 -0.01 -0.03 -0.05 -0.04 3.20 3.06 1xaxA19 HIS 118 HD2 -0.05 -0.08 0.00 -0.04 6.97 6.80 1xaxA19 HIS 118 HE1 0.01 -0.03 -0.01 -0.04 7.75 7.67 1xaxA19 LEU 119 H 0.04 0.24 -0.39 -0.55 8.37 7.72 1xaxA19 LEU 119 HA 0.01 0.13 0.82 -0.75 4.35 4.55 1xaxA19 LEU 119 HB2 -0.00 0.15 0.15 -0.04 1.64 1.89 1xaxA19 LEU 119 HB3 0.01 -0.04 0.04 -0.04 1.64 1.61 1xaxA19 LEU 119 HG -0.01 0.05 0.16 -0.04 1.64 1.80 1xaxA19 LEU 119 HD13 -0.03 -0.01 0.16 -0.04 0.93 1.01 1xaxA19 LEU 119 HD23 -0.04 -0.09 0.09 -0.04 0.89 0.81 1xaxA19 LEU 120 H 0.05 0.62 0.05 -0.55 8.37 8.54 1xaxA19 LEU 120 HA 0.08 0.13 0.78 -0.75 4.35 4.59 1xaxA19 LEU 120 HB2 0.16 -0.01 0.00 -0.04 1.64 1.75 1xaxA19 LEU 120 HB3 0.17 0.03 -0.10 -0.04 1.64 1.69 1xaxA19 LEU 120 HG 0.30 -0.20 -0.39 -0.04 1.64 1.31 1xaxA19 LEU 120 HD13 0.32 0.00 -0.26 -0.04 0.93 0.95 1xaxA19 LEU 120 HD23 0.26 0.06 -0.02 -0.04 0.89 1.16 1xaxA19 GLY 121 H 0.11 -0.06 0.16 -0.55 8.43 8.09 1xaxA19 GLY 121 HA2 0.03 0.05 0.36 -0.51 4.01 3.94 1xaxA19 GLY 121 HA3 0.01 0.29 0.88 -0.51 4.01 4.68 1xaxA19 TYR 122 H 0.21 0.10 0.19 -0.55 8.29 8.24 1xaxA19 TYR 122 HA 0.10 0.07 0.37 -0.75 4.56 4.35 1xaxA19 TYR 122 HB2 0.04 0.00 0.10 -0.04 3.06 3.16 1xaxA19 TYR 122 HB3 0.04 0.01 0.02 -0.04 2.98 3.01 1xaxA19 TYR 122 HD2 0.04 -0.01 0.04 -0.04 7.15 7.19 1xaxA19 TYR 122 HE2 0.02 0.02 0.04 -0.04 6.85 6.89 1xaxA19 ASP 123 H 0.13 -0.01 -0.80 -0.55 8.40 7.18 1xaxA19 ASP 123 HA 0.09 0.02 0.31 -0.75 4.63 4.30 1xaxA19 ASP 123 HB2 0.06 -0.07 0.01 -0.04 2.71 2.66 1xaxA19 ASP 123 HB3 0.03 0.09 0.05 -0.04 2.70 2.83 1xaxA19 HIS 124 H 0.21 0.55 -0.65 -0.55 8.41 7.97 1xaxA19 HIS 124 HA 0.06 0.12 0.34 -0.75 4.63 4.40 1xaxA19 HIS 124 HB2 0.05 0.07 0.16 -0.04 3.26 3.51 1xaxA19 HIS 124 HB3 0.05 -0.16 0.14 -0.04 3.20 3.18 1xaxA19 HIS 124 HD2 0.10 -0.02 -0.13 -0.04 6.97 6.88 1xaxA19 HIS 124 HE1 0.27 -0.03 -0.12 -0.04 7.75 7.83 1xaxA19 ILE 125 H 0.16 0.06 0.06 -0.55 8.25 7.97 1xaxA19 ILE 125 HA 0.07 0.32 0.91 -0.75 4.18 4.72 1xaxA19 ILE 125 HB 0.05 -0.30 0.12 -0.04 1.89 1.71 1xaxA19 ILE 125 HG12 0.10 0.17 0.10 -0.04 1.49 1.81 1xaxA19 ILE 125 HG13 0.04 -0.27 0.11 -0.04 1.21 1.06 1xaxA19 ILE 125 HG23 0.09 0.14 0.02 -0.04 0.93 1.14 1xaxA19 ILE 125 HD13 0.02 0.05 0.18 -0.04 0.88 1.09 1xaxA19 GLU 126 H 0.04 0.23 0.14 -0.55 8.60 8.46 1xaxA19 GLU 126 HA 0.03 0.17 0.61 -0.75 4.29 4.34 1xaxA19 GLU 126 HB2 0.02 0.08 0.05 -0.04 2.09 2.19 1xaxA19 GLU 126 HB3 0.02 -0.00 0.11 -0.04 1.99 2.08 1xaxA19 GLU 126 HG2 0.01 -0.01 -0.24 -0.04 2.34 2.07 1xaxA19 GLU 126 HG3 0.01 0.01 0.10 -0.04 2.34 2.42 1xaxA19 ASP 127 H 0.02 -0.01 -0.13 -0.55 8.40 7.73 1xaxA19 ASP 127 HA 0.01 0.22 0.64 -0.75 4.63 4.75 1xaxA19 ASP 127 HB2 0.01 0.02 0.10 -0.04 2.71 2.80 1xaxA19 ASP 127 HB3 0.01 -0.15 0.14 -0.04 2.70 2.67 1xaxA19 ASP 128 H 0.01 0.04 0.02 -0.55 8.40 7.92 1xaxA19 ASP 128 HA -0.01 0.27 0.77 -0.75 4.63 4.91 1xaxA19 ASP 128 HB2 -0.01 -0.06 0.12 -0.04 2.71 2.72 1xaxA19 ASP 128 HB3 -0.03 0.06 -0.04 -0.04 2.70 2.65 1xaxA19 GLU 129 H -0.01 0.12 0.09 -0.55 8.60 8.25 1xaxA19 GLU 129 HA -0.05 0.03 0.37 -0.75 4.29 3.88 1xaxA19 GLU 129 HB2 -0.02 0.00 0.23 -0.04 2.09 2.26 1xaxA19 GLU 129 HB3 0.06 -0.09 0.15 -0.04 1.99 2.07 1xaxA19 GLU 129 HG2 -0.12 0.10 0.17 -0.04 2.34 2.44 1xaxA19 GLU 129 HG3 -0.03 0.06 0.22 -0.04 2.34 2.55 1xaxA19 ALA 130 H 0.02 -0.08 -0.86 -0.55 8.40 6.93 1xaxA19 ALA 130 HA 0.04 0.07 0.39 -0.75 4.34 4.08 1xaxA19 ALA 130 HB3 0.02 -0.06 -0.01 -0.04 1.41 1.32 1xaxA19 GLU 131 H 0.00 0.26 -0.09 -0.55 8.60 8.23 1xaxA19 GLU 131 HA -0.00 0.01 0.36 -0.75 4.29 3.90 1xaxA19 GLU 131 HB2 -0.00 0.07 0.15 -0.04 2.09 2.27 1xaxA19 GLU 131 HB3 -0.01 0.04 0.07 -0.04 1.99 2.05 1xaxA19 GLU 131 HG2 -0.01 -0.06 0.05 -0.04 2.34 2.28 1xaxA19 GLU 131 HG3 -0.00 0.01 0.06 -0.04 2.34 2.36 1xaxA19 GLU 132 H -0.02 0.48 -0.44 -0.55 8.60 8.07 1xaxA19 GLU 132 HA -0.04 0.02 0.36 -0.75 4.29 3.88 1xaxA19 GLU 132 HB2 -0.05 0.00 -0.05 -0.04 2.09 1.95 1xaxA19 GLU 132 HB3 -0.08 0.01 -0.07 -0.04 1.99 1.81 1xaxA19 GLU 132 HG2 -0.06 0.06 -0.06 -0.04 2.34 2.24 1xaxA19 GLU 132 HG3 -0.04 -0.02 -0.04 -0.04 2.34 2.20 1xaxA19 MET 133 H -0.06 0.80 0.09 -0.55 8.47 8.75 1xaxA19 MET 133 HA -0.21 -0.06 0.42 -0.75 4.52 3.91 1xaxA19 MET 133 HB2 0.00 0.12 0.26 -0.04 2.15 2.49 1xaxA19 MET 133 HB3 -0.15 -0.15 0.10 -0.04 2.03 1.78 1xaxA19 MET 133 HG2 -0.15 -0.15 0.26 -0.04 2.63 2.55 1xaxA19 MET 133 HG3 -0.02 0.20 0.25 -0.04 2.56 2.94 1xaxA19 MET 133 HE3 -1.06 -0.03 0.06 -0.04 2.10 1.03 1xaxA19 GLU 134 H 0.01 0.80 -0.02 -0.55 8.60 8.83 1xaxA19 GLU 134 HA 0.06 -0.03 0.36 -0.75 4.29 3.93 1xaxA19 GLU 134 HB2 0.02 0.20 0.06 -0.04 2.09 2.33 1xaxA19 GLU 134 HB3 0.02 0.00 -0.05 -0.04 1.99 1.91 1xaxA19 GLU 134 HG2 0.06 -0.05 -0.00 -0.04 2.34 2.31 1xaxA19 GLU 134 HG3 0.03 -0.00 -0.05 -0.04 2.34 2.28 1xaxA19 SER 135 H -0.01 0.64 -0.09 -0.55 8.46 8.45 1xaxA19 SER 135 HA -0.01 -0.02 0.39 -0.75 4.49 4.10 1xaxA19 SER 135 HB2 -0.02 0.09 0.26 -0.04 3.95 4.24 1xaxA19 SER 135 HB3 -0.02 -0.05 0.03 -0.04 3.93 3.85 1xaxA19 LEU 136 H -0.04 0.77 0.04 -0.55 8.37 8.60 1xaxA19 LEU 136 HA -0.04 0.09 0.39 -0.75 4.35 4.04 1xaxA19 LEU 136 HB2 -0.05 -0.08 -0.05 -0.04 1.64 1.43 1xaxA19 LEU 136 HB3 -0.06 -0.00 0.04 -0.04 1.64 1.58 1xaxA19 LEU 136 HG -0.09 0.15 0.28 -0.04 1.64 1.94 1xaxA19 LEU 136 HD13 -0.13 -0.02 -0.15 -0.04 0.93 0.59 1xaxA19 LEU 136 HD23 -0.13 -0.04 -0.28 -0.04 0.89 0.40 1xaxA19 GLU 137 H -0.01 0.82 -0.02 -0.55 8.60 8.85 1xaxA19 GLU 137 HA 0.09 -0.06 0.41 -0.75 4.29 3.98 1xaxA19 GLU 137 HB2 0.21 0.03 0.17 -0.04 2.09 2.46 1xaxA19 GLU 137 HB3 0.11 0.08 0.18 -0.04 1.99 2.32 1xaxA19 GLU 137 HG2 0.15 -0.09 0.07 -0.04 2.34 2.43 1xaxA19 GLU 137 HG3 0.35 -0.04 0.03 -0.04 2.34 2.63 1xaxA19 THR 138 H 0.02 0.78 -0.16 -0.55 8.28 8.37 1xaxA19 THR 138 HA -0.01 -0.08 0.51 -0.75 4.39 4.05 1xaxA19 THR 138 HB -0.01 0.23 0.20 -0.04 4.32 4.71 1xaxA19 THR 138 HG23 -0.02 -0.02 -0.04 -0.04 1.22 1.10 1xaxA19 GLN 139 H -0.03 0.44 -0.33 -0.55 8.47 8.00 1xaxA19 GLN 139 HA -0.07 0.01 0.64 -0.75 4.36 4.18 1xaxA19 GLN 139 HB2 -0.04 0.16 0.24 -0.04 2.15 2.47 1xaxA19 GLN 139 HB3 -0.06 -0.10 0.18 -0.04 2.02 2.01 1xaxA19 GLN 139 HG2 -0.06 0.20 0.29 -0.04 2.40 2.79 1xaxA19 GLN 139 HG3 -0.07 -0.09 0.21 -0.04 2.39 2.41 1xaxA19 GLN 139 HE21 -0.03 -0.18 -0.00 -0.04 6.97 6.72 1xaxA19 GLN 139 HE22 -0.04 0.60 0.18 -0.04 7.69 8.38 1xaxA19 ILE 140 H -0.04 0.60 0.01 -0.55 8.25 8.28 1xaxA19 ILE 140 HA -0.13 0.19 0.56 -0.75 4.18 4.05 1xaxA19 ILE 140 HB 0.12 -0.03 -0.12 -0.04 1.89 1.82 1xaxA19 ILE 140 HG12 -0.01 0.10 0.03 -0.04 1.49 1.57 1xaxA19 ILE 140 HG13 0.04 0.04 0.12 -0.04 1.21 1.37 1xaxA19 ILE 140 HG23 0.01 -0.01 -0.19 -0.04 0.93 0.70 1xaxA19 ILE 140 HD13 0.04 -0.05 -0.13 -0.04 0.88 0.71 1xaxA19 MET 141 H -0.04 0.63 0.04 -0.55 8.47 8.55 1xaxA19 MET 141 HA -0.17 0.06 0.62 -0.75 4.52 4.27 1xaxA19 MET 141 HB2 0.01 0.21 0.17 -0.04 2.15 2.51 1xaxA19 MET 141 HB3 0.05 -0.05 -0.03 -0.04 2.03 1.97 1xaxA19 MET 141 HG2 0.03 -0.03 -0.00 -0.04 2.63 2.58 1xaxA19 MET 141 HG3 0.22 -0.05 -0.03 -0.04 2.56 2.66 1xaxA19 MET 141 HE3 0.30 -0.00 -0.29 -0.04 2.10 2.06 1xaxA19 GLN 142 H -0.09 0.22 0.06 -0.55 8.47 8.11 1xaxA19 GLN 142 HA -0.11 0.05 0.68 -0.75 4.36 4.23 1xaxA19 GLN 142 HB2 -0.04 -0.13 0.22 -0.04 2.15 2.16 1xaxA19 GLN 142 HB3 -0.06 0.16 0.12 -0.04 2.02 2.20 1xaxA19 GLN 142 HG2 -0.04 0.00 0.07 -0.04 2.40 2.38 1xaxA19 GLN 142 HG3 -0.02 -0.06 0.03 -0.04 2.39 2.29 1xaxA19 GLN 142 HE21 -0.01 -0.02 -0.01 -0.04 6.97 6.89 1xaxA19 GLN 142 HE22 -0.01 -0.03 0.00 -0.04 7.69 7.61 1xaxA19 GLY 143 H -0.13 0.54 0.17 -0.55 8.43 8.46 1xaxA19 GLY 143 HA2 -0.09 -0.05 0.39 -0.51 4.01 3.74 1xaxA19 GLY 143 HA3 -0.13 0.31 0.45 -0.51 4.01 4.12 1xaxA19 LEU 144 H -0.37 0.07 -0.62 -0.55 8.37 6.90 1xaxA19 LEU 144 HA -0.16 0.13 0.66 -0.75 4.35 4.23 1xaxA19 LEU 144 HB2 -0.98 0.05 -0.07 -0.04 1.64 0.60 1xaxA19 LEU 144 HB3 -0.11 -0.09 -0.05 -0.04 1.64 1.35 1xaxA19 LEU 144 HG -0.39 0.04 -0.10 -0.04 1.64 1.14 1xaxA19 LEU 144 HD13 -0.32 0.04 0.09 -0.04 0.93 0.70 1xaxA19 LEU 144 HD23 -1.46 0.01 -0.04 -0.04 0.89 -0.64 1xaxA19 GLY 145 H -0.37 0.04 -0.49 -0.55 8.43 7.06 1xaxA19 GLY 145 HA2 -0.14 0.01 0.39 -0.51 4.01 3.77 1xaxA19 GLY 145 HA3 -0.06 0.05 0.38 -0.51 4.01 3.88 1xaxA19 PHE 146 H -0.41 0.27 -0.02 -0.55 8.34 7.62 1xaxA19 PHE 146 HA 0.12 0.11 0.17 -0.75 4.62 4.26 1xaxA19 PHE 146 HB2 -0.02 0.01 0.04 -0.04 3.15 3.15 1xaxA19 PHE 146 HB3 0.05 -0.07 0.00 -0.04 3.06 3.00 1xaxA19 PHE 146 HD2 0.30 0.00 -0.09 -0.04 7.28 7.45 1xaxA19 PHE 146 HE2 0.14 -0.05 -0.17 -0.04 7.38 7.27 1xaxA19 PHE 146 HZ -0.11 -0.05 0.02 -0.04 7.32 7.14