============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. HIS 9 0.900 78.098 -94.679 -10.054 -99.200 -91.000 PHE 26 1.000 63.934 -89.858 -7.914 -99.200 -91.000 HIS 36 0.900 55.972 -69.587 -11.759 -99.200 -91.000 PHE 39 1.000 59.928 -70.380 -5.850 -99.200 -91.000 TYR 50 0.840 60.921 -51.092 4.693 -99.200 -91.000 HIS 58 0.900 43.509 -38.794 9.686 -99.200 -91.000 TRP 65 1.040 38.487 -28.735 7.143 -99.200 -91.000 TRP6 65 1.020 39.850 -26.800 6.983 -99.200 -91.000 PHE 90 1.000 43.476 -37.136 4.388 -99.200 -91.000 PHE 100 1.000 42.085 -44.060 -3.820 -99.200 -91.000 TRP 106 1.040 44.697 -52.067 6.647 -99.200 -91.000 TRP6 106 1.020 42.464 -51.311 6.453 -99.200 -91.000 TRP 109 1.040 48.220 -62.927 -2.441 -99.200 -91.000 TRP6 109 1.020 49.579 -61.346 -3.563 -99.200 -91.000 HIS 115 0.900 45.297 -81.531 5.710 -99.200 -91.000 TYR 120 0.840 47.534 -85.458 -5.485 -99.200 -91.000 HIS 140 0.900 71.931 -76.311 -12.658 -99.200 -91.000 HIS 175 0.900 86.320 -78.672 -8.463 -99.200 -91.000 TYR 194 0.840 66.567 -54.268 4.590 -99.200 -91.000 TRP 199 1.040 74.335 -56.763 -11.527 -99.200 -91.000 TRP6 199 1.020 73.450 -57.078 -13.704 -99.200 -91.000 TYR 209 0.840 72.909 -90.354 4.326 -99.200 -91.000 HIS 243 0.900 63.924 -69.936 -12.887 -99.200 -91.000 PHE 247 1.000 75.074 -81.171 -11.169 -99.200 -91.000 TRP 250 1.040 68.564 -87.519 -5.631 -99.200 -91.000 TRP6 250 1.020 66.753 -86.790 -4.291 -99.200 -91.000 PHE 255 1.000 63.721 -98.182 -3.505 -99.200 -91.000 TRP 262 1.040 48.256 -95.942 6.006 -99.200 -91.000 TRP6 262 1.020 47.953 -95.928 8.356 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wwbH1 MET 1 HA -0.02 -0.04 0.13 -0.75 4.52 3.84 2wwbH1 MET 1 HB2 -0.01 -0.02 0.03 -0.04 2.15 2.11 2wwbH1 MET 1 HB3 -0.02 -0.02 0.14 -0.04 2.03 2.09 2wwbH1 MET 1 HG2 -0.01 -0.00 0.05 -0.04 2.63 2.62 2wwbH1 MET 1 HG3 -0.01 -0.01 0.04 -0.04 2.56 2.54 2wwbH1 MET 1 HE3 -0.01 -0.00 0.02 -0.04 2.10 2.06 2wwbH1 SER 2 H -0.02 0.28 0.13 -0.55 8.46 8.30 2wwbH1 SER 2 HA -0.04 0.07 0.35 -0.75 4.49 4.13 2wwbH1 SER 2 HB2 -0.02 0.04 -0.02 -0.04 3.95 3.91 2wwbH1 SER 2 HB3 -0.02 -0.01 0.09 -0.04 3.93 3.95 2wwbH1 ARG 3 H -0.04 0.52 0.29 -0.55 8.46 8.68 2wwbH1 ARG 3 HA -0.03 0.06 0.36 -0.75 4.34 3.98 2wwbH1 ARG 3 HB2 -0.03 0.01 0.20 -0.04 1.90 2.03 2wwbH1 ARG 3 HB3 -0.03 0.17 0.40 -0.04 1.80 2.30 2wwbH1 ARG 3 HG2 -0.05 -0.03 -0.49 -0.04 1.67 1.05 2wwbH1 ARG 3 HG3 -0.08 -0.04 -0.09 -0.04 1.67 1.42 2wwbH1 ARG 3 HD2 -0.03 0.04 0.01 -0.04 3.22 3.20 2wwbH1 ARG 3 HD3 -0.04 -0.03 -0.07 -0.04 3.22 3.04 2wwbH1 PRO 4 HA -0.07 0.17 0.60 -0.51 4.44 4.64 2wwbH1 PRO 4 HB2 -0.17 -0.06 0.06 -0.04 2.28 2.07 2wwbH1 PRO 4 HB3 -0.13 0.12 0.21 -0.04 2.02 2.18 2wwbH1 PRO 4 HG2 -0.05 0.04 0.03 -0.04 2.03 2.01 2wwbH1 PRO 4 HG3 -0.04 0.07 0.04 -0.04 2.03 2.06 2wwbH1 PRO 4 HD2 -0.05 0.09 0.17 -0.04 3.68 3.85 2wwbH1 PRO 4 HD3 -0.04 0.11 0.03 -0.04 3.65 3.72 2wwbH1 GLN 5 H -0.09 -0.00 -0.64 -0.55 8.47 7.19 2wwbH1 GLN 5 HA -0.16 -0.03 0.22 -0.75 4.36 3.63 2wwbH1 GLN 5 HB2 -0.06 -0.01 0.01 -0.04 2.15 2.05 2wwbH1 GLN 5 HB3 -0.08 0.08 -0.07 -0.04 2.02 1.91 2wwbH1 GLN 5 HG2 -0.11 0.01 -0.07 -0.04 2.40 2.18 2wwbH1 GLN 5 HG3 -0.10 -0.10 -0.14 -0.04 2.39 2.00 2wwbH1 GLN 5 HE21 -0.04 0.14 -0.03 -0.04 6.97 7.00 2wwbH1 GLN 5 HE22 -0.05 -0.03 -0.03 -0.04 7.69 7.54 2wwbH1 VAL 6 H -0.10 0.23 -0.03 -0.55 8.24 7.78 2wwbH1 VAL 6 HA -0.03 0.15 0.69 -0.75 4.13 4.18 2wwbH1 VAL 6 HB -0.09 0.02 -0.07 -0.04 2.12 1.94 2wwbH1 VAL 6 HG13 0.02 0.03 -0.08 -0.04 0.97 0.90 2wwbH1 VAL 6 HG23 -0.10 0.06 -0.12 -0.04 0.95 0.75 2wwbH1 THR 7 H 0.02 0.20 0.15 -0.55 8.28 8.10 2wwbH1 THR 7 HA -0.08 0.06 0.86 -0.75 4.39 4.47 2wwbH1 THR 7 HB -0.19 0.13 0.00 -0.04 4.32 4.21 2wwbH1 THR 7 HG23 -0.02 0.02 0.03 -0.04 1.22 1.20 2wwbH1 VAL 8 H -0.15 0.12 -0.05 -0.55 8.24 7.61 2wwbH1 VAL 8 HA -0.07 0.12 0.34 -0.75 4.13 3.76 2wwbH1 VAL 8 HB -0.07 0.06 -0.53 -0.04 2.12 1.54 2wwbH1 VAL 8 HG13 -0.10 -0.02 -0.36 -0.04 0.97 0.46 2wwbH1 VAL 8 HG23 -0.03 -0.01 -0.18 -0.04 0.95 0.69 2wwbH1 HIS 9 H 0.03 0.27 -0.02 -0.55 8.41 8.14 2wwbH1 HIS 9 HA 0.00 -0.01 0.69 -0.75 4.63 4.56 2wwbH1 HIS 9 HB2 0.02 0.19 0.13 -0.04 3.26 3.56 2wwbH1 HIS 9 HB3 0.01 0.09 0.01 -0.04 3.20 3.26 2wwbH1 HIS 9 HD2 0.01 0.05 -0.14 -0.04 6.97 6.84 2wwbH1 HIS 9 HE1 0.01 -0.02 -0.06 -0.04 7.75 7.63 2wwbH1 SER 10 H 0.02 0.07 -0.03 -0.55 8.46 7.97 2wwbH1 SER 10 HA 0.00 0.04 0.59 -0.75 4.49 4.37 2wwbH1 SER 10 HB2 -0.01 -0.15 0.20 -0.04 3.95 3.95 2wwbH1 SER 10 HB3 -0.01 0.04 0.06 -0.04 3.93 3.97 2wwbH1 LEU 11 H -0.01 0.01 0.21 -0.55 8.37 8.04 2wwbH1 LEU 11 HA 0.01 0.38 0.88 -0.75 4.35 4.87 2wwbH1 LEU 11 HB2 -0.00 0.12 0.20 -0.04 1.64 1.92 2wwbH1 LEU 11 HB3 -0.01 0.01 0.14 -0.04 1.64 1.75 2wwbH1 LEU 11 HG -0.02 -0.20 0.08 -0.04 1.64 1.46 2wwbH1 LEU 11 HD13 -0.01 0.03 -0.21 -0.04 0.93 0.71 2wwbH1 LEU 11 HD23 -0.02 -0.00 -0.09 -0.04 0.89 0.74 2wwbH1 THR 12 H 0.00 -0.14 -0.10 -0.55 8.28 7.50 2wwbH1 THR 12 HA 0.00 0.22 0.74 -0.75 4.39 4.59 2wwbH1 THR 12 HB -0.00 0.06 0.13 -0.04 4.32 4.48 2wwbH1 THR 12 HG23 -0.00 -0.04 -0.00 -0.04 1.22 1.13 2wwbH1 GLY 13 H 0.01 0.06 -0.02 -0.55 8.43 7.94 2wwbH1 GLY 13 HA2 0.03 -0.04 -0.18 -0.51 4.01 3.30 2wwbH1 GLY 13 HA3 0.02 -0.11 -0.42 -0.51 4.01 2.99 2wwbH1 GLU 14 H 0.05 0.17 0.08 -0.55 8.60 8.35 2wwbH1 GLU 14 HA 0.04 0.10 0.40 -0.75 4.29 4.08 2wwbH1 GLU 14 HB2 0.01 -0.19 0.27 -0.04 2.09 2.14 2wwbH1 GLU 14 HB3 0.01 0.11 0.06 -0.04 1.99 2.13 2wwbH1 GLU 14 HG2 0.01 0.03 0.02 -0.04 2.34 2.36 2wwbH1 GLU 14 HG3 0.02 0.07 0.07 -0.04 2.34 2.45 2wwbH1 ALA 15 H 0.06 0.19 0.14 -0.55 8.40 8.25 2wwbH1 ALA 15 HA -0.01 -0.03 0.42 -0.75 4.34 3.97 2wwbH1 ALA 15 HB3 -0.06 0.05 0.10 -0.04 1.41 1.45 2wwbH1 THR 16 H -0.06 -0.09 0.15 -0.55 8.28 7.73 2wwbH1 THR 16 HA -0.03 0.27 1.03 -0.75 4.39 4.91 2wwbH1 THR 16 HB -0.02 0.03 -0.01 -0.04 4.32 4.27 2wwbH1 THR 16 HG23 -0.01 0.02 -0.16 -0.04 1.22 1.02 2wwbH1 ALA 17 H -0.07 -0.10 0.08 -0.55 8.40 7.77 2wwbH1 ALA 17 HA -0.04 0.27 0.61 -0.75 4.34 4.42 2wwbH1 ALA 17 HB3 -0.04 -0.00 0.13 -0.04 1.41 1.46 2wwbH1 ASN 18 H -0.05 0.25 0.25 -0.55 8.53 8.43 2wwbH1 ASN 18 HA -0.08 -0.02 1.10 -0.75 4.76 5.01 2wwbH1 ASN 18 HB2 -0.04 -0.05 0.07 -0.04 2.88 2.82 2wwbH1 ASN 18 HB3 -0.05 0.25 0.15 -0.04 2.79 3.10 2wwbH1 ASN 18 HD21 -0.03 0.04 -0.08 -0.04 7.03 6.92 2wwbH1 ASN 18 HD22 -0.04 -0.09 -0.11 -0.04 7.74 7.47 2wwbH1 ALA 19 H -0.07 0.55 0.19 -0.55 8.40 8.52 2wwbH1 ALA 19 HA -0.04 -0.01 0.59 -0.75 4.34 4.13 2wwbH1 ALA 19 HB3 -0.05 -0.01 -0.21 -0.04 1.41 1.10 2wwbH1 LEU 20 H -0.04 -0.01 0.14 -0.55 8.37 7.92 2wwbH1 LEU 20 HA -0.10 0.16 0.65 -0.75 4.35 4.30 2wwbH1 LEU 20 HB2 0.05 -0.10 0.09 -0.04 1.64 1.65 2wwbH1 LEU 20 HB3 0.04 0.09 0.09 -0.04 1.64 1.82 2wwbH1 LEU 20 HG 0.03 -0.08 0.01 -0.04 1.64 1.56 2wwbH1 LEU 20 HD13 0.15 -0.04 0.04 -0.04 0.93 1.04 2wwbH1 LEU 20 HD23 0.04 0.04 -0.01 -0.04 0.89 0.92 2wwbH1 PRO 21 HA -0.35 0.11 0.14 -0.51 4.44 3.83 2wwbH1 PRO 21 HB2 -1.27 -0.02 -0.18 -0.04 2.28 0.77 2wwbH1 PRO 21 HB3 -0.41 0.05 -0.13 -0.04 2.02 1.50 2wwbH1 PRO 21 HG2 -0.32 0.04 -0.02 -0.04 2.03 1.69 2wwbH1 PRO 21 HG3 -0.25 0.04 -0.05 -0.04 2.03 1.73 2wwbH1 PRO 21 HD2 -0.52 0.04 0.13 -0.04 3.68 3.29 2wwbH1 PRO 21 HD3 -0.21 0.15 0.16 -0.04 3.65 3.71 2wwbH1 LEU 22 H -0.29 0.45 0.10 -0.55 8.37 8.08 2wwbH1 LEU 22 HA -0.40 0.07 0.61 -0.75 4.35 3.87 2wwbH1 LEU 22 HB2 -0.20 0.03 0.11 -0.04 1.64 1.55 2wwbH1 LEU 22 HB3 -0.18 -0.03 0.14 -0.04 1.64 1.53 2wwbH1 LEU 22 HG -0.48 0.03 -0.03 -0.04 1.64 1.11 2wwbH1 LEU 22 HD13 -0.41 -0.01 0.02 -0.04 0.93 0.49 2wwbH1 LEU 22 HD23 -0.00 0.01 0.04 -0.04 0.89 0.89 2wwbH1 PRO 23 HA 0.19 0.03 0.06 -0.51 4.44 4.21 2wwbH1 PRO 23 HB2 0.03 -0.10 -0.02 -0.04 2.28 2.15 2wwbH1 PRO 23 HB3 0.07 0.04 0.07 -0.04 2.02 2.16 2wwbH1 PRO 23 HG2 -0.56 0.10 0.00 -0.04 2.03 1.53 2wwbH1 PRO 23 HG3 -0.03 -0.00 0.05 -0.04 2.03 2.01 2wwbH1 PRO 23 HD2 -1.66 0.18 0.13 -0.04 3.68 2.29 2wwbH1 PRO 23 HD3 -0.58 0.15 0.24 -0.04 3.65 3.41 2wwbH1 ALA 24 H 0.13 0.15 0.14 -0.55 8.40 8.27 2wwbH1 ALA 24 HA 0.05 0.16 0.56 -0.75 4.34 4.36 2wwbH1 ALA 24 HB3 0.07 0.01 0.11 -0.04 1.41 1.55 2wwbH1 VAL 25 H 0.11 0.01 -0.13 -0.55 8.24 7.67 2wwbH1 VAL 25 HA 0.10 0.08 0.39 -0.75 4.13 3.94 2wwbH1 VAL 25 HB 0.19 -0.01 -0.06 -0.04 2.12 2.20 2wwbH1 VAL 25 HG13 0.09 0.02 -0.06 -0.04 0.97 0.98 2wwbH1 VAL 25 HG23 0.06 -0.01 -0.01 -0.04 0.95 0.96 2wwbH1 PHE 26 H 0.29 0.15 -0.57 -0.55 8.34 7.65 2wwbH1 PHE 26 HA 0.00 0.08 0.15 -0.75 4.62 4.10 2wwbH1 PHE 26 HB2 -0.03 0.20 -0.01 -0.04 3.15 3.26 2wwbH1 PHE 26 HB3 -0.01 0.02 0.11 -0.04 3.06 3.14 2wwbH1 PHE 26 HD2 -0.07 -0.06 -0.10 -0.04 7.28 7.01 2wwbH1 PHE 26 HE2 -0.33 0.01 -0.07 -0.04 7.38 6.94 2wwbH1 PHE 26 HZ -1.70 -0.04 -0.08 -0.04 7.32 5.46 2wwbH1 SER 27 H 0.12 0.25 -0.72 -0.55 8.46 7.57 2wwbH1 SER 27 HA 0.07 0.19 0.88 -0.75 4.49 4.88 2wwbH1 SER 27 HB2 0.06 0.08 0.01 -0.04 3.95 4.06 2wwbH1 SER 27 HB3 0.05 -0.12 -0.02 -0.04 3.93 3.80 2wwbH1 ALA 28 H 0.04 0.15 0.05 -0.55 8.40 8.09 2wwbH1 ALA 28 HA 0.04 0.03 0.35 -0.75 4.34 4.00 2wwbH1 ALA 28 HB3 0.04 0.04 0.06 -0.04 1.41 1.51 2wwbH1 PRO 29 HA 0.02 0.07 0.58 -0.51 4.44 4.60 2wwbH1 PRO 29 HB2 0.01 0.05 -0.04 -0.04 2.28 2.26 2wwbH1 PRO 29 HB3 0.01 -0.00 0.10 -0.04 2.02 2.09 2wwbH1 PRO 29 HG2 0.01 0.01 0.07 -0.04 2.03 2.08 2wwbH1 PRO 29 HG3 0.01 -0.02 0.10 -0.04 2.03 2.08 2wwbH1 PRO 29 HD2 0.02 0.14 0.25 -0.04 3.68 4.05 2wwbH1 PRO 29 HD3 0.02 0.08 0.24 -0.04 3.65 3.95 2wwbH1 ILE 30 H 0.02 0.11 0.13 -0.55 8.25 7.97 2wwbH1 ILE 30 HA 0.02 0.12 0.40 -0.75 4.18 3.96 2wwbH1 ILE 30 HB 0.02 0.14 0.03 -0.04 1.89 2.04 2wwbH1 ILE 30 HG12 0.02 -0.07 -0.21 -0.04 1.49 1.19 2wwbH1 ILE 30 HG13 0.01 0.03 -0.03 -0.04 1.21 1.18 2wwbH1 ILE 30 HG23 0.02 -0.02 0.10 -0.04 0.93 0.99 2wwbH1 ILE 30 HD13 0.02 0.01 0.01 -0.04 0.88 0.87 2wwbH1 ARG 31 H 0.02 0.25 0.14 -0.55 8.46 8.32 2wwbH1 ARG 31 HA 0.01 0.20 0.71 -0.75 4.34 4.51 2wwbH1 ARG 31 HB2 0.01 0.15 -0.07 -0.04 1.90 1.95 2wwbH1 ARG 31 HB3 0.01 0.00 0.17 -0.04 1.80 1.95 2wwbH1 ARG 31 HG2 0.01 -0.34 -0.03 -0.04 1.67 1.27 2wwbH1 ARG 31 HG3 0.01 0.01 0.03 -0.04 1.67 1.68 2wwbH1 ARG 31 HD2 -0.01 0.06 0.00 -0.04 3.22 3.23 2wwbH1 ARG 31 HD3 -0.01 -0.03 -0.00 -0.04 3.22 3.14 2wwbH1 PRO 32 HA 0.04 0.14 0.35 -0.51 4.44 4.46 2wwbH1 PRO 32 HB2 0.04 0.08 -0.02 -0.04 2.28 2.34 2wwbH1 PRO 32 HB3 0.03 0.09 0.03 -0.04 2.02 2.13 2wwbH1 PRO 32 HG2 0.02 -0.01 0.06 -0.04 2.03 2.06 2wwbH1 PRO 32 HG3 0.02 0.11 0.06 -0.04 2.03 2.17 2wwbH1 PRO 32 HD2 0.01 0.07 0.28 -0.04 3.68 4.01 2wwbH1 PRO 32 HD3 0.02 0.36 0.15 -0.04 3.65 4.13 2wwbH1 ASP 33 H 0.02 0.15 -0.03 -0.55 8.40 8.00 2wwbH1 ASP 33 HA 0.04 0.17 0.55 -0.75 4.63 4.64 2wwbH1 ASP 33 HB2 0.01 0.04 0.01 -0.04 2.71 2.73 2wwbH1 ASP 33 HB3 0.01 0.07 0.09 -0.04 2.70 2.82 2wwbH1 ILE 34 H 0.03 0.12 -0.16 -0.55 8.25 7.70 2wwbH1 ILE 34 HA 0.04 0.08 0.48 -0.75 4.18 4.02 2wwbH1 ILE 34 HB 0.02 0.10 0.05 -0.04 1.89 2.02 2wwbH1 ILE 34 HG12 0.01 0.01 0.00 -0.04 1.49 1.47 2wwbH1 ILE 34 HG13 0.01 -0.07 0.01 -0.04 1.21 1.11 2wwbH1 ILE 34 HG23 0.04 0.01 -0.11 -0.04 0.93 0.83 2wwbH1 ILE 34 HD13 -0.02 0.02 -0.01 -0.04 0.88 0.83 2wwbH1 VAL 35 H 0.05 0.23 -0.28 -0.55 8.24 7.69 2wwbH1 VAL 35 HA 0.05 0.02 0.33 -0.75 4.13 3.77 2wwbH1 VAL 35 HB 0.03 0.15 0.19 -0.04 2.12 2.45 2wwbH1 VAL 35 HG13 0.01 0.03 -0.05 -0.04 0.97 0.92 2wwbH1 VAL 35 HG23 0.02 -0.01 -0.01 -0.04 0.95 0.91 2wwbH1 HIS 36 H 0.14 0.39 -0.24 -0.55 8.41 8.16 2wwbH1 HIS 36 HA 0.05 0.08 0.53 -0.75 4.63 4.54 2wwbH1 HIS 36 HB2 0.01 0.19 0.20 -0.04 3.26 3.62 2wwbH1 HIS 36 HB3 0.03 0.00 0.09 -0.04 3.20 3.28 2wwbH1 HIS 36 HD2 0.00 0.09 0.03 -0.04 6.97 7.04 2wwbH1 HIS 36 HE1 0.05 -0.01 -0.01 -0.04 7.75 7.73 2wwbH1 THR 37 H 0.12 0.41 -0.15 -0.55 8.28 8.11 2wwbH1 THR 37 HA 0.11 0.04 0.40 -0.75 4.39 4.19 2wwbH1 THR 37 HB 0.05 0.04 0.19 -0.04 4.32 4.56 2wwbH1 THR 37 HG23 0.03 -0.02 -0.06 -0.04 1.22 1.13 2wwbH1 VAL 38 H 0.06 0.61 -0.09 -0.55 8.24 8.27 2wwbH1 VAL 38 HA 0.01 0.02 0.44 -0.75 4.13 3.84 2wwbH1 VAL 38 HB 0.05 0.12 0.09 -0.04 2.12 2.34 2wwbH1 VAL 38 HG13 0.01 -0.02 -0.08 -0.04 0.97 0.84 2wwbH1 VAL 38 HG23 0.04 0.03 0.05 -0.04 0.95 1.02 2wwbH1 PHE 39 H 0.13 0.41 -0.27 -0.55 8.34 8.05 2wwbH1 PHE 39 HA -0.08 -0.07 0.35 -0.75 4.62 4.07 2wwbH1 PHE 39 HB2 -0.13 0.09 0.10 -0.04 3.15 3.17 2wwbH1 PHE 39 HB3 -0.22 0.15 0.12 -0.04 3.06 3.06 2wwbH1 PHE 39 HD2 -0.17 0.04 -0.23 -0.04 7.28 6.88 2wwbH1 PHE 39 HE2 -0.11 0.05 0.01 -0.04 7.38 7.29 2wwbH1 PHE 39 HZ -0.09 0.10 0.03 -0.04 7.32 7.31 2wwbH1 THR 40 H 0.06 0.51 -0.15 -0.55 8.28 8.15 2wwbH1 THR 40 HA -0.15 0.06 0.54 -0.75 4.39 4.08 2wwbH1 THR 40 HB 0.09 0.05 0.09 -0.04 4.32 4.51 2wwbH1 THR 40 HG23 0.03 0.02 0.05 -0.04 1.22 1.28 2wwbH1 SER 41 H -0.07 0.41 -0.22 -0.55 8.46 8.02 2wwbH1 SER 41 HA -0.14 0.02 0.34 -0.75 4.49 3.96 2wwbH1 SER 41 HB2 -0.05 0.08 0.18 -0.04 3.95 4.11 2wwbH1 SER 41 HB3 -0.06 -0.04 0.02 -0.04 3.93 3.81 2wwbH1 VAL 42 H -0.16 0.50 -0.09 -0.55 8.24 7.93 2wwbH1 VAL 42 HA -0.12 0.06 0.50 -0.75 4.13 3.82 2wwbH1 VAL 42 HB -0.14 -0.04 0.05 -0.04 2.12 1.95 2wwbH1 VAL 42 HG13 -0.07 0.01 0.04 -0.04 0.97 0.90 2wwbH1 VAL 42 HG23 -0.29 0.03 0.06 -0.04 0.95 0.71 2wwbH1 ASN 43 H -0.35 0.39 -0.20 -0.55 8.53 7.83 2wwbH1 ASN 43 HA -0.23 0.04 0.45 -0.75 4.76 4.27 2wwbH1 ASN 43 HB2 -0.24 -0.01 0.12 -0.04 2.88 2.70 2wwbH1 ASN 43 HB3 -0.61 0.01 0.12 -0.04 2.79 2.26 2wwbH1 ASN 43 HD21 -0.02 -0.02 -0.02 -0.04 7.03 6.93 2wwbH1 ASN 43 HD22 -0.18 -0.03 -0.00 -0.04 7.74 7.48 2wwbH1 LYS 44 H -0.24 0.42 -0.23 -0.55 8.42 7.81 2wwbH1 LYS 44 HA -0.25 0.04 0.35 -0.75 4.32 3.70 2wwbH1 LYS 44 HB2 -0.28 0.13 0.09 -0.04 1.87 1.77 2wwbH1 LYS 44 HB3 -0.33 -0.14 -0.07 -0.04 1.79 1.21 2wwbH1 LYS 44 HG2 -0.85 -0.04 0.03 -0.04 1.46 0.57 2wwbH1 LYS 44 HG3 -0.49 0.22 0.05 -0.04 1.46 1.20 2wwbH1 LYS 44 HD2 -1.67 -0.08 -0.07 -0.04 1.69 -0.17 2wwbH1 LYS 44 HD3 -1.46 -0.03 -0.06 -0.04 1.68 0.09 2wwbH1 LYS 44 HE2 -0.30 -0.03 -0.21 -0.04 2.99 2.41 2wwbH1 LYS 44 HE3 -0.29 0.00 -0.16 -0.04 2.99 2.50 2wwbH1 ASN 45 H -0.12 0.28 -0.29 -0.55 8.53 7.85 2wwbH1 ASN 45 HA -0.03 -0.02 0.33 -0.75 4.76 4.29 2wwbH1 ASN 45 HB2 -0.06 0.11 0.13 -0.04 2.88 3.02 2wwbH1 ASN 45 HB3 -0.03 -0.04 0.06 -0.04 2.79 2.74 2wwbH1 ASN 45 HD21 -0.04 0.26 0.14 -0.04 7.03 7.34 2wwbH1 ASN 45 HD22 -0.04 -0.07 0.08 -0.04 7.74 7.66 2wwbH1 LYS 46 H -0.07 0.18 -0.18 -0.55 8.42 7.79 2wwbH1 LYS 46 HA -0.01 0.03 0.63 -0.75 4.32 4.22 2wwbH1 LYS 46 HB2 -0.06 0.01 0.13 -0.04 1.87 1.91 2wwbH1 LYS 46 HB3 -0.03 0.04 -0.03 -0.04 1.79 1.73 2wwbH1 LYS 46 HG2 -0.01 -0.01 0.06 -0.04 1.46 1.46 2wwbH1 LYS 46 HG3 -0.03 -0.05 0.02 -0.04 1.46 1.37 2wwbH1 LYS 46 HD2 -0.00 -0.05 0.00 -0.04 1.69 1.60 2wwbH1 LYS 46 HD3 -0.01 0.01 -0.01 -0.04 1.68 1.63 2wwbH1 LYS 46 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.92 2wwbH1 LYS 46 HE3 0.01 0.05 -0.12 -0.04 2.99 2.89 2wwbH1 ARG 47 H -0.05 0.15 -0.19 -0.55 8.46 7.81 2wwbH1 ARG 47 HA 0.01 -0.03 0.23 -0.75 4.34 3.79 2wwbH1 ARG 47 HB2 -0.07 0.04 0.20 -0.04 1.90 2.03 2wwbH1 ARG 47 HB3 0.00 -0.04 -0.00 -0.04 1.80 1.72 2wwbH1 ARG 47 HG2 -0.04 -0.03 0.08 -0.04 1.67 1.65 2wwbH1 ARG 47 HG3 -0.10 0.04 -0.01 -0.04 1.67 1.56 2wwbH1 ARG 47 HD2 -0.04 -0.07 0.01 -0.04 3.22 3.07 2wwbH1 ARG 47 HD3 -0.00 0.03 0.07 -0.04 3.22 3.27 2wwbH1 GLN 48 H 0.04 0.41 0.32 -0.55 8.47 8.69 2wwbH1 GLN 48 HA 0.09 0.02 0.31 -0.75 4.36 4.02 2wwbH1 GLN 48 HB2 0.08 -0.17 0.25 -0.04 2.15 2.26 2wwbH1 GLN 48 HB3 0.09 0.12 0.33 -0.04 2.02 2.52 2wwbH1 GLN 48 HG2 0.06 -0.05 0.00 -0.04 2.40 2.37 2wwbH1 GLN 48 HG3 0.05 0.23 -0.31 -0.04 2.39 2.32 2wwbH1 GLN 48 HE21 0.10 -0.04 -0.07 -0.04 6.97 6.92 2wwbH1 GLN 48 HE22 0.08 -0.02 0.03 -0.04 7.69 7.75 2wwbH1 ALA 49 H 0.07 0.26 0.19 -0.55 8.40 8.38 2wwbH1 ALA 49 HA -0.03 0.17 0.88 -0.75 4.34 4.60 2wwbH1 ALA 49 HB3 -0.02 0.02 -0.06 -0.04 1.41 1.31 2wwbH1 TYR 50 H -0.31 0.28 0.24 -0.55 8.29 7.94 2wwbH1 TYR 50 HA 0.01 0.13 0.27 -0.75 4.56 4.21 2wwbH1 TYR 50 HB2 -0.01 -0.02 0.20 -0.04 3.06 3.18 2wwbH1 TYR 50 HB3 -0.01 0.07 0.18 -0.04 2.98 3.18 2wwbH1 TYR 50 HD2 -0.04 0.11 -0.11 -0.04 7.15 7.06 2wwbH1 TYR 50 HE2 -0.20 -0.00 -0.04 -0.04 6.85 6.56 2wwbH1 ALA 51 H 0.22 0.26 0.08 -0.55 8.40 8.42 2wwbH1 ALA 51 HA 0.02 0.09 0.68 -0.75 4.34 4.38 2wwbH1 ALA 51 HB3 0.03 0.03 -0.03 -0.04 1.41 1.39 2wwbH1 VAL 52 H 0.04 0.06 0.07 -0.55 8.24 7.86 2wwbH1 VAL 52 HA 0.04 0.12 0.56 -0.75 4.13 4.09 2wwbH1 VAL 52 HB 0.02 0.00 0.09 -0.04 2.12 2.20 2wwbH1 VAL 52 HG13 0.02 0.00 0.05 -0.04 0.97 1.00 2wwbH1 VAL 52 HG23 0.02 -0.02 0.10 -0.04 0.95 1.01 2wwbH1 SER 53 H 0.02 0.35 0.21 -0.55 8.46 8.49 2wwbH1 SER 53 HA 0.03 0.06 0.31 -0.75 4.49 4.13 2wwbH1 SER 53 HB2 0.01 -0.20 0.07 -0.04 3.95 3.79 2wwbH1 SER 53 HB3 0.02 0.23 -0.05 -0.04 3.93 4.09 2wwbH1 GLU 54 H 0.01 0.13 -0.13 -0.55 8.60 8.07 2wwbH1 GLU 54 HA -0.01 0.01 0.27 -0.75 4.29 3.81 2wwbH1 GLU 54 HB2 -0.02 0.00 0.28 -0.04 2.09 2.32 2wwbH1 GLU 54 HB3 -0.01 0.35 0.34 -0.04 1.99 2.62 2wwbH1 GLU 54 HG2 -0.04 -0.02 -0.25 -0.04 2.34 1.99 2wwbH1 GLU 54 HG3 -0.04 -0.01 0.02 -0.04 2.34 2.28 2wwbH1 LYS 55 H 0.01 0.12 0.02 -0.55 8.42 8.02 2wwbH1 LYS 55 HA 0.04 0.04 0.23 -0.75 4.32 3.88 2wwbH1 LYS 55 HB2 0.00 -0.04 -0.27 -0.04 1.87 1.52 2wwbH1 LYS 55 HB3 0.08 -0.01 -0.33 -0.04 1.79 1.49 2wwbH1 LYS 55 HG2 0.14 0.07 -0.06 -0.04 1.46 1.57 2wwbH1 LYS 55 HG3 0.07 -0.01 0.04 -0.04 1.46 1.51 2wwbH1 LYS 55 HD2 0.05 0.02 0.02 -0.04 1.69 1.73 2wwbH1 LYS 55 HD3 0.01 -0.02 0.03 -0.04 1.68 1.66 2wwbH1 LYS 55 HE2 -0.07 -0.07 -0.21 -0.04 2.99 2.60 2wwbH1 LYS 55 HE3 0.06 0.06 -0.01 -0.04 2.99 3.06 2wwbH1 ALA 56 H 0.06 0.19 -0.05 -0.55 8.40 8.06 2wwbH1 ALA 56 HA 0.04 0.13 0.54 -0.75 4.34 4.29 2wwbH1 ALA 56 HB3 0.04 0.03 0.11 -0.04 1.41 1.54 2wwbH1 GLY 57 H 0.04 0.60 -0.63 -0.55 8.43 7.90 2wwbH1 GLY 57 HA2 0.21 0.08 0.37 -0.51 4.01 4.15 2wwbH1 GLY 57 HA3 0.20 0.05 0.29 -0.51 4.01 4.04 2wwbH1 HIS 58 H -0.20 -0.12 0.15 -0.55 8.41 7.69 2wwbH1 HIS 58 HA -0.70 0.12 0.18 -0.75 4.63 3.48 2wwbH1 HIS 58 HB2 0.02 0.03 0.07 -0.04 3.26 3.35 2wwbH1 HIS 58 HB3 -0.03 -0.03 0.00 -0.04 3.20 3.10 2wwbH1 HIS 58 HD2 0.02 -0.02 -0.01 -0.04 6.97 6.92 2wwbH1 HIS 58 HE1 0.13 -0.08 -0.03 -0.04 7.75 7.73 2wwbH1 GLN 59 H -0.30 0.05 0.22 -0.55 8.47 7.90 2wwbH1 GLN 59 HA -0.19 0.10 0.49 -0.75 4.36 4.01 2wwbH1 GLN 59 HB2 -0.13 -0.03 0.15 -0.04 2.15 2.11 2wwbH1 GLN 59 HB3 -0.15 0.01 0.10 -0.04 2.02 1.94 2wwbH1 GLN 59 HG2 -0.07 0.01 0.01 -0.04 2.40 2.32 2wwbH1 GLN 59 HG3 -0.09 0.01 -0.02 -0.04 2.39 2.24 2wwbH1 GLN 59 HE21 -0.04 0.07 -0.05 -0.04 6.97 6.91 2wwbH1 GLN 59 HE22 -0.05 -0.01 0.00 -0.04 7.69 7.60 2wwbH1 THR 60 H -0.24 0.04 -0.19 -0.55 8.28 7.34 2wwbH1 THR 60 HA -0.18 0.16 0.25 -0.75 4.39 3.87 2wwbH1 THR 60 HB -0.70 -0.16 0.07 -0.04 4.32 3.49 2wwbH1 THR 60 HG23 -0.36 0.09 -0.10 -0.04 1.22 0.80 2wwbH1 SER 61 H 0.02 0.16 0.17 -0.55 8.46 8.26 2wwbH1 SER 61 HA 0.16 0.19 0.57 -0.75 4.49 4.66 2wwbH1 SER 61 HB2 0.18 0.05 0.08 -0.04 3.95 4.21 2wwbH1 SER 61 HB3 0.07 0.07 0.06 -0.04 3.93 4.08 2wwbH1 ALA 62 H 0.30 0.31 0.14 -0.55 8.40 8.61 2wwbH1 ALA 62 HA 0.40 0.04 0.61 -0.75 4.34 4.64 2wwbH1 ALA 62 HB3 0.23 0.01 -0.30 -0.04 1.41 1.31 2wwbH1 GLU 63 H 0.14 0.21 -0.40 -0.55 8.60 8.01 2wwbH1 GLU 63 HA 0.11 0.10 0.29 -0.75 4.29 4.03 2wwbH1 GLU 63 HB2 0.09 0.04 0.11 -0.04 2.09 2.29 2wwbH1 GLU 63 HB3 0.14 0.15 0.32 -0.04 1.99 2.56 2wwbH1 GLU 63 HG2 0.15 0.08 -0.05 -0.04 2.34 2.48 2wwbH1 GLU 63 HG3 0.28 -0.11 -0.26 -0.04 2.34 2.21 2wwbH1 SER 64 H 0.11 0.31 -0.11 -0.55 8.46 8.22 2wwbH1 SER 64 HA -0.04 0.05 0.09 -0.75 4.49 3.83 2wwbH1 SER 64 HB2 -0.04 0.13 0.27 -0.04 3.95 4.28 2wwbH1 SER 64 HB3 0.01 0.04 0.25 -0.04 3.93 4.18 2wwbH1 TRP 65 H 0.03 0.08 -0.04 -0.55 7.97 7.49 2wwbH1 TRP 65 HA 0.01 0.17 0.81 -0.75 4.62 4.86 2wwbH1 TRP 65 HB2 0.02 0.06 0.14 -0.04 3.23 3.40 2wwbH1 TRP 65 HB3 0.02 -0.01 0.05 -0.04 3.23 3.24 2wwbH1 TRP 65 HD1 0.05 -0.05 -0.15 -0.04 7.22 7.02 2wwbH1 TRP 65 HE1 0.04 0.08 -0.17 -0.04 10.20 10.12 2wwbH1 TRP 65 HE3 0.01 0.07 0.06 -0.04 7.59 7.70 2wwbH1 TRP 65 HZ2 0.02 -0.02 -0.06 -0.04 7.44 7.34 2wwbH1 TRP 65 HZ3 0.01 0.03 -0.01 -0.04 7.13 7.11 2wwbH1 TRP 65 HH2 0.01 -0.02 -0.07 -0.04 7.19 7.06 2wwbH1 GLY 66 H 0.04 0.16 -0.65 -0.55 8.43 7.44 2wwbH1 GLY 66 HA2 -0.08 0.05 0.31 -0.51 4.01 3.78 2wwbH1 GLY 66 HA3 -0.02 0.06 0.17 -0.51 4.01 3.71 2wwbH1 THR 67 H 0.00 0.31 0.13 -0.55 8.28 8.18 2wwbH1 THR 67 HA 0.07 0.07 0.82 -0.75 4.39 4.60 2wwbH1 THR 67 HB 0.07 -0.03 0.13 -0.04 4.32 4.46 2wwbH1 THR 67 HG23 0.07 0.03 -0.04 -0.04 1.22 1.25 2wwbH1 GLY 68 H 0.03 0.10 0.06 -0.55 8.43 8.08 2wwbH1 GLY 68 HA2 0.01 0.07 0.23 -0.51 4.01 3.81 2wwbH1 GLY 68 HA3 0.01 -0.01 0.20 -0.51 4.01 3.71 2wwbH1 ARG 69 H 0.01 0.11 -0.21 -0.55 8.46 7.81 2wwbH1 ARG 69 HA 0.01 0.07 0.55 -0.75 4.34 4.21 2wwbH1 ARG 69 HB2 0.00 -0.06 -0.16 -0.04 1.90 1.64 2wwbH1 ARG 69 HB3 0.00 0.09 0.02 -0.04 1.80 1.86 2wwbH1 ARG 69 HG2 0.01 -0.05 0.02 -0.04 1.67 1.60 2wwbH1 ARG 69 HG3 0.01 0.12 0.14 -0.04 1.67 1.90 2wwbH1 ARG 69 HD2 0.01 0.15 -0.19 -0.04 3.22 3.14 2wwbH1 ARG 69 HD3 0.00 -0.04 -0.03 -0.04 3.22 3.11 2wwbH1 ALA 70 H -0.00 0.28 -0.07 -0.55 8.40 8.06 2wwbH1 ALA 70 HA -0.00 0.03 0.33 -0.75 4.34 3.94 2wwbH1 ALA 70 HB3 -0.00 0.06 0.06 -0.04 1.41 1.48 2wwbH1 VAL 71 H -0.01 0.19 0.13 -0.55 8.24 7.99 2wwbH1 VAL 71 HA -0.01 0.06 0.29 -0.75 4.13 3.71 2wwbH1 VAL 71 HB -0.01 0.04 -0.03 -0.04 2.12 2.08 2wwbH1 VAL 71 HG13 -0.02 0.02 -0.05 -0.04 0.97 0.88 2wwbH1 VAL 71 HG23 -0.01 0.01 0.05 -0.04 0.95 0.95 2wwbH1 ALA 72 H -0.01 0.36 0.06 -0.55 8.40 8.26 2wwbH1 ALA 72 HA -0.01 0.05 0.17 -0.75 4.34 3.79 2wwbH1 ALA 72 HB3 -0.02 0.02 0.19 -0.04 1.41 1.57 2wwbH1 ARG 73 H -0.02 0.16 0.03 -0.55 8.46 8.08 2wwbH1 ARG 73 HA -0.02 0.06 0.20 -0.75 4.34 3.82 2wwbH1 ARG 73 HB2 -0.02 0.07 -0.02 -0.04 1.90 1.89 2wwbH1 ARG 73 HB3 -0.04 0.03 -0.44 -0.04 1.80 1.31 2wwbH1 ARG 73 HG2 -0.00 -0.05 -0.19 -0.04 1.67 1.38 2wwbH1 ARG 73 HG3 -0.00 -0.06 -0.09 -0.04 1.67 1.49 2wwbH1 ARG 73 HD2 0.00 0.02 0.04 -0.04 3.22 3.24 2wwbH1 ARG 73 HD3 -0.00 -0.08 0.06 -0.04 3.22 3.15 2wwbH1 ILE 74 H -0.04 0.04 -0.14 -0.55 8.25 7.56 2wwbH1 ILE 74 HA -0.04 0.02 0.03 -0.75 4.18 3.43 2wwbH1 ILE 74 HB -0.04 0.15 -0.40 -0.04 1.89 1.56 2wwbH1 ILE 74 HG12 -0.05 -0.03 0.02 -0.04 1.49 1.39 2wwbH1 ILE 74 HG13 -0.04 -0.01 -0.09 -0.04 1.21 1.03 2wwbH1 ILE 74 HG23 -0.06 0.04 -0.22 -0.04 0.93 0.65 2wwbH1 ILE 74 HD13 -0.03 -0.01 -0.05 -0.04 0.88 0.75 2wwbH1 PRO 75 HA -0.05 -0.34 0.26 -0.51 4.44 3.80 2wwbH1 PRO 75 HB2 -0.06 0.06 0.02 -0.04 2.28 2.25 2wwbH1 PRO 75 HB3 -0.06 0.03 0.00 -0.04 2.02 1.95 2wwbH1 PRO 75 HG2 -0.11 0.06 0.02 -0.04 2.03 1.95 2wwbH1 PRO 75 HG3 -0.10 0.06 -0.01 -0.04 2.03 1.93 2wwbH1 PRO 75 HD2 -0.10 0.05 0.34 -0.04 3.68 3.93 2wwbH1 PRO 75 HD3 -0.09 0.14 -0.26 -0.04 3.65 3.40 2wwbH1 ARG 76 H -0.06 0.09 0.06 -0.55 8.46 8.00 2wwbH1 ARG 76 HA -0.10 0.07 0.23 -0.75 4.34 3.78 2wwbH1 ARG 76 HB2 -0.11 0.05 -0.11 -0.04 1.90 1.70 2wwbH1 ARG 76 HB3 -0.13 -0.05 0.07 -0.04 1.80 1.65 2wwbH1 ARG 76 HG2 -0.11 -0.07 -0.14 -0.04 1.67 1.31 2wwbH1 ARG 76 HG3 -0.16 0.15 -0.02 -0.04 1.67 1.60 2wwbH1 ARG 76 HD2 -0.25 0.02 0.02 -0.04 3.22 2.97 2wwbH1 ARG 76 HD3 -0.13 -0.04 0.08 -0.04 3.22 3.08 2wwbH1 VAL 77 H -0.13 0.17 0.33 -0.55 8.24 8.06 2wwbH1 VAL 77 HA -0.15 0.01 0.12 -0.75 4.13 3.35 2wwbH1 VAL 77 HB -0.08 -0.04 0.07 -0.04 2.12 2.03 2wwbH1 VAL 77 HG13 -0.05 -0.03 -0.25 -0.04 0.97 0.59 2wwbH1 VAL 77 HG23 0.00 0.03 -0.13 -0.04 0.95 0.81 2wwbH1 GLY 78 H -0.37 0.13 -0.14 -0.55 8.43 7.50 2wwbH1 GLY 78 HA2 -1.71 0.23 0.41 -0.51 4.01 2.43 2wwbH1 GLY 78 HA3 -1.52 -0.02 -0.02 -0.51 4.01 1.95 2wwbH1 GLY 79 H -0.38 0.34 0.05 -0.55 8.43 7.89 2wwbH1 GLY 79 HA2 0.13 0.02 0.18 -0.51 4.01 3.82 2wwbH1 GLY 79 HA3 0.21 0.07 0.33 -0.51 4.01 4.11 2wwbH1 GLY 80 H -0.02 0.34 0.12 -0.55 8.43 8.33 2wwbH1 GLY 80 HA2 -0.03 0.21 0.43 -0.51 4.01 4.10 2wwbH1 GLY 80 HA3 0.14 0.03 0.25 -0.51 4.01 3.92 2wwbH1 GLY 81 H 0.03 0.10 0.09 -0.55 8.43 8.10 2wwbH1 GLY 81 HA2 0.03 -0.04 0.41 -0.51 4.01 3.91 2wwbH1 GLY 81 HA3 0.04 0.04 0.07 -0.51 4.01 3.66 2wwbH1 THR 82 H 0.01 0.05 0.15 -0.55 8.28 7.94 2wwbH1 THR 82 HA 0.00 -0.01 0.38 -0.75 4.39 4.01 2wwbH1 THR 82 HB 0.00 0.03 0.19 -0.04 4.32 4.50 2wwbH1 THR 82 HG23 0.01 -0.02 0.06 -0.04 1.22 1.23 2wwbH1 GLY 83 H -0.01 0.06 -0.08 -0.55 8.43 7.86 2wwbH1 GLY 83 HA2 -0.01 0.14 0.87 -0.51 4.01 4.51 2wwbH1 GLY 83 HA3 -0.01 0.09 0.32 -0.51 4.01 3.90 2wwbH1 ARG 84 H -0.02 -0.00 0.08 -0.55 8.46 7.97 2wwbH1 ARG 84 HA -0.03 -0.09 0.40 -0.75 4.34 3.87 2wwbH1 ARG 84 HB2 -0.02 0.14 0.16 -0.04 1.90 2.14 2wwbH1 ARG 84 HB3 -0.03 0.02 -0.02 -0.04 1.80 1.72 2wwbH1 ARG 84 HG2 -0.03 -0.08 0.10 -0.04 1.67 1.62 2wwbH1 ARG 84 HG3 -0.02 0.04 0.05 -0.04 1.67 1.70 2wwbH1 ARG 84 HD2 -0.02 0.07 0.05 -0.04 3.22 3.28 2wwbH1 ARG 84 HD3 -0.04 -0.01 0.05 -0.04 3.22 3.18 2wwbH1 SER 85 H -0.03 -0.06 0.04 -0.55 8.46 7.87 2wwbH1 SER 85 HA -0.04 -0.07 -0.05 -0.75 4.49 3.58 2wwbH1 SER 85 HB2 -0.06 0.18 -0.44 -0.04 3.95 3.59 2wwbH1 SER 85 HB3 -0.12 0.00 -0.30 -0.04 3.93 3.47 2wwbH1 GLY 86 H -0.09 0.09 -0.33 -0.55 8.43 7.55 2wwbH1 GLY 86 HA2 -0.06 0.20 0.54 -0.51 4.01 4.18 2wwbH1 GLY 86 HA3 -0.05 -0.13 0.20 -0.51 4.01 3.53 2wwbH1 GLN 87 H -0.08 -0.04 -0.05 -0.55 8.47 7.75 2wwbH1 GLN 87 HA -0.03 -0.05 0.32 -0.75 4.36 3.85 2wwbH1 GLN 87 HB2 -0.05 0.16 -0.09 -0.04 2.15 2.12 2wwbH1 GLN 87 HB3 -0.04 -0.01 -0.25 -0.04 2.02 1.68 2wwbH1 GLN 87 HG2 -0.08 -0.20 -0.07 -0.04 2.40 2.01 2wwbH1 GLN 87 HG3 -0.08 0.36 -0.50 -0.04 2.39 2.13 2wwbH1 GLN 87 HE21 -0.15 0.66 -0.25 -0.04 6.97 7.19 2wwbH1 GLN 87 HE22 -0.10 -0.21 -0.17 -0.04 7.69 7.17 2wwbH1 GLY 88 H -0.03 0.30 -0.15 -0.55 8.43 8.00 2wwbH1 GLY 88 HA2 -0.02 0.19 0.25 -0.51 4.01 3.92 2wwbH1 GLY 88 HA3 -0.01 -0.15 0.57 -0.51 4.01 3.91 2wwbH1 ALA 89 H 0.01 0.10 0.01 -0.55 8.40 7.98 2wwbH1 ALA 89 HA 0.01 -0.19 0.52 -0.75 4.34 3.92 2wwbH1 ALA 89 HB3 -0.02 0.02 0.21 -0.04 1.41 1.59 2wwbH1 PHE 90 H 0.12 0.56 0.29 -0.55 8.34 8.75 2wwbH1 PHE 90 HA -0.01 0.17 0.66 -0.75 4.62 4.69 2wwbH1 PHE 90 HB2 -0.05 -0.09 0.04 -0.04 3.15 3.01 2wwbH1 PHE 90 HB3 -0.06 -0.02 0.00 -0.04 3.06 2.95 2wwbH1 PHE 90 HD2 -0.00 -0.02 -0.03 -0.04 7.28 7.19 2wwbH1 PHE 90 HE2 0.11 0.00 -0.05 -0.04 7.38 7.40 2wwbH1 PHE 90 HZ 0.21 0.03 -0.00 -0.04 7.32 7.51 2wwbH1 GLY 91 H 0.04 0.03 -0.36 -0.55 8.43 7.59 2wwbH1 GLY 91 HA2 -0.03 -0.08 -0.02 -0.51 4.01 3.36 2wwbH1 GLY 91 HA3 -0.00 0.08 -0.25 -0.51 4.01 3.33 2wwbH1 ASN 92 H -0.23 0.21 0.01 -0.55 8.53 7.98 2wwbH1 ASN 92 HA -0.06 -0.08 0.25 -0.75 4.76 4.12 2wwbH1 ASN 92 HB2 -0.27 0.07 0.08 -0.04 2.88 2.72 2wwbH1 ASN 92 HB3 -0.07 0.01 -0.09 -0.04 2.79 2.61 2wwbH1 ASN 92 HD21 0.06 0.13 -0.31 -0.04 7.03 6.87 2wwbH1 ASN 92 HD22 -0.48 0.03 -0.23 -0.04 7.74 7.02 2wwbH1 MET 93 H -0.06 0.17 0.05 -0.55 8.47 8.10 2wwbH1 MET 93 HA -0.05 0.14 0.22 -0.75 4.52 4.08 2wwbH1 MET 93 HB2 -0.09 -0.06 -0.26 -0.04 2.15 1.70 2wwbH1 MET 93 HB3 -0.05 -0.05 -0.19 -0.04 2.03 1.70 2wwbH1 MET 93 HG2 -0.06 0.08 -0.08 -0.04 2.63 2.52 2wwbH1 MET 93 HG3 -0.05 0.02 0.01 -0.04 2.56 2.50 2wwbH1 MET 93 HE3 -0.11 0.01 -0.20 -0.04 2.10 1.75 2wwbH1 CYS 94 H -0.03 0.18 0.07 -0.55 8.50 8.17 2wwbH1 CYS 94 HA -0.01 0.01 0.52 -0.75 4.58 4.35 2wwbH1 CYS 94 HB2 -0.00 0.23 0.08 -0.04 2.97 3.24 2wwbH1 CYS 94 HB3 0.00 0.00 -0.20 -0.04 2.97 2.74 2wwbH1 ARG 95 H -0.01 0.34 0.30 -0.55 8.46 8.53 2wwbH1 ARG 95 HA -0.01 0.17 0.72 -0.75 4.34 4.47 2wwbH1 ARG 95 HB2 -0.01 -0.05 0.07 -0.04 1.90 1.87 2wwbH1 ARG 95 HB3 -0.01 0.02 0.10 -0.04 1.80 1.87 2wwbH1 ARG 95 HG2 -0.01 0.02 0.03 -0.04 1.67 1.67 2wwbH1 ARG 95 HG3 -0.02 0.05 0.00 -0.04 1.67 1.66 2wwbH1 ARG 95 HD2 -0.02 -0.00 0.01 -0.04 3.22 3.17 2wwbH1 ARG 95 HD3 -0.02 -0.02 0.03 -0.04 3.22 3.17 2wwbH1 GLY 96 H -0.01 -0.20 -0.12 -0.55 8.43 7.56 2wwbH1 GLY 96 HA2 -0.01 0.26 0.87 -0.51 4.01 4.63 2wwbH1 GLY 96 HA3 -0.01 -0.11 0.30 -0.51 4.01 3.68 2wwbH1 GLY 97 H 0.00 -0.24 0.20 -0.55 8.43 7.84 2wwbH1 GLY 97 HA2 0.00 0.12 0.31 -0.51 4.01 3.93 2wwbH1 GLY 97 HA3 0.01 0.08 0.56 -0.51 4.01 4.15 2wwbH1 ARG 98 H 0.03 0.17 0.24 -0.55 8.46 8.35 2wwbH1 ARG 98 HA 0.02 0.05 0.37 -0.75 4.34 4.03 2wwbH1 ARG 98 HB2 0.05 -0.15 0.27 -0.04 1.90 2.03 2wwbH1 ARG 98 HB3 0.04 0.06 0.23 -0.04 1.80 2.09 2wwbH1 ARG 98 HG2 0.11 -0.01 0.04 -0.04 1.67 1.77 2wwbH1 ARG 98 HG3 0.08 0.09 0.21 -0.04 1.67 2.01 2wwbH1 ARG 98 HD2 0.09 -0.16 -0.25 -0.04 3.22 2.86 2wwbH1 ARG 98 HD3 0.09 0.20 -0.30 -0.04 3.22 3.18 2wwbH1 MET 99 H 0.04 0.12 0.19 -0.55 8.47 8.27 2wwbH1 MET 99 HA 0.04 0.18 0.70 -0.75 4.52 4.68 2wwbH1 MET 99 HB2 0.04 -0.06 0.10 -0.04 2.15 2.19 2wwbH1 MET 99 HB3 0.02 0.12 -0.01 -0.04 2.03 2.13 2wwbH1 MET 99 HG2 0.01 -0.00 -0.00 -0.04 2.63 2.60 2wwbH1 MET 99 HG3 0.01 -0.24 -0.34 -0.04 2.56 1.95 2wwbH1 MET 99 HE3 -0.01 0.00 -0.14 -0.04 2.10 1.91 2wwbH1 PHE 100 H 0.15 0.18 0.05 -0.55 8.34 8.17 2wwbH1 PHE 100 HA -0.05 0.17 0.26 -0.75 4.62 4.25 2wwbH1 PHE 100 HB2 -0.04 -0.02 0.07 -0.04 3.15 3.11 2wwbH1 PHE 100 HB3 -0.05 0.01 0.08 -0.04 3.06 3.06 2wwbH1 PHE 100 HD2 -0.06 0.02 0.03 -0.04 7.28 7.23 2wwbH1 PHE 100 HE2 -0.07 0.00 0.03 -0.04 7.38 7.30 2wwbH1 PHE 100 HZ -0.06 -0.01 0.03 -0.04 7.32 7.23 2wwbH1 ALA 101 H 0.01 -0.04 -0.77 -0.55 8.40 7.06 2wwbH1 ALA 101 HA -0.18 0.11 0.19 -0.75 4.34 3.70 2wwbH1 ALA 101 HB3 -0.25 0.04 0.14 -0.04 1.41 1.30 2wwbH1 PRO 102 HA -0.01 -0.10 0.29 -0.51 4.44 4.11 2wwbH1 PRO 102 HB2 -0.05 0.18 -0.07 -0.04 2.28 2.30 2wwbH1 PRO 102 HB3 0.00 -0.02 0.11 -0.04 2.02 2.07 2wwbH1 PRO 102 HG2 -0.04 0.19 -0.03 -0.04 2.03 2.11 2wwbH1 PRO 102 HG3 0.01 -0.03 0.01 -0.04 2.03 1.98 2wwbH1 PRO 102 HD2 -0.04 0.18 0.07 -0.04 3.68 3.85 2wwbH1 PRO 102 HD3 0.01 0.09 0.11 -0.04 3.65 3.83 2wwbH1 THR 103 H -0.04 0.08 0.21 -0.55 8.28 7.98 2wwbH1 THR 103 HA -0.04 0.00 0.39 -0.75 4.39 3.99 2wwbH1 THR 103 HB -0.00 -0.06 0.07 -0.04 4.32 4.29 2wwbH1 THR 103 HG23 0.03 0.05 -0.20 -0.04 1.22 1.06 2wwbH1 LYS 104 H -0.03 0.20 0.08 -0.55 8.42 8.12 2wwbH1 LYS 104 HA -0.07 0.15 0.71 -0.75 4.32 4.36 2wwbH1 LYS 104 HB2 -0.14 0.01 0.03 -0.04 1.87 1.73 2wwbH1 LYS 104 HB3 -0.10 -0.14 -0.03 -0.04 1.79 1.48 2wwbH1 LYS 104 HG2 -0.46 0.12 -0.29 -0.04 1.46 0.78 2wwbH1 LYS 104 HG3 -0.32 0.09 -0.27 -0.04 1.46 0.91 2wwbH1 LYS 104 HD2 -0.60 0.01 -0.02 -0.04 1.69 1.04 2wwbH1 LYS 104 HD3 -1.31 -0.08 -0.03 -0.04 1.68 0.22 2wwbH1 LYS 104 HE2 -0.63 -0.01 -0.07 -0.04 2.99 2.25 2wwbH1 LYS 104 HE3 -1.36 -0.01 -0.02 -0.04 2.99 1.56 2wwbH1 THR 105 H 0.40 0.10 -0.07 -0.55 8.28 8.17 2wwbH1 THR 105 HA 0.17 0.37 0.38 -0.75 4.39 4.56 2wwbH1 THR 105 HB 0.12 0.10 -0.20 -0.04 4.32 4.30 2wwbH1 THR 105 HG23 0.15 -0.00 -0.09 -0.04 1.22 1.23 2wwbH1 TRP 106 H -0.07 0.04 0.07 -0.55 7.97 7.47 2wwbH1 TRP 106 HA -0.01 0.07 0.20 -0.75 4.62 4.13 2wwbH1 TRP 106 HB2 -0.02 -0.04 -0.05 -0.04 3.23 3.08 2wwbH1 TRP 106 HB3 -0.03 -0.02 0.11 -0.04 3.23 3.24 2wwbH1 TRP 106 HD1 0.00 -0.09 -0.32 -0.04 7.22 6.77 2wwbH1 TRP 106 HE1 0.00 0.04 -0.05 -0.04 10.20 10.15 2wwbH1 TRP 106 HE3 -0.04 -0.03 0.02 -0.04 7.59 7.51 2wwbH1 TRP 106 HZ2 -0.01 0.01 -0.01 -0.04 7.44 7.39 2wwbH1 TRP 106 HZ3 -0.03 0.01 0.01 -0.04 7.13 7.07 2wwbH1 TRP 106 HH2 -0.02 0.00 0.00 -0.04 7.19 7.13 2wwbH1 ARG 107 H 0.26 0.06 -0.02 -0.55 8.46 8.22 2wwbH1 ARG 107 HA 0.03 -0.01 0.31 -0.75 4.34 3.91 2wwbH1 ARG 107 HB2 0.03 0.22 -0.12 -0.04 1.90 1.99 2wwbH1 ARG 107 HB3 -0.07 0.05 0.05 -0.04 1.80 1.79 2wwbH1 ARG 107 HG2 -0.03 -0.08 0.05 -0.04 1.67 1.57 2wwbH1 ARG 107 HG3 -0.09 -0.02 0.02 -0.04 1.67 1.54 2wwbH1 ARG 107 HD2 -0.27 0.04 -0.03 -0.04 3.22 2.93 2wwbH1 ARG 107 HD3 -0.15 0.02 -0.00 -0.04 3.22 3.05 2wwbH1 LYS 108 H 0.04 -0.02 -0.06 -0.55 8.42 7.83 2wwbH1 LYS 108 HA 0.09 0.09 0.53 -0.75 4.32 4.27 2wwbH1 LYS 108 HB2 0.04 -0.02 0.03 -0.04 1.87 1.88 2wwbH1 LYS 108 HB3 0.03 -0.07 0.13 -0.04 1.79 1.83 2wwbH1 LYS 108 HG2 0.08 0.16 -0.33 -0.04 1.46 1.32 2wwbH1 LYS 108 HG3 0.04 -0.03 -0.07 -0.04 1.46 1.36 2wwbH1 LYS 108 HD2 0.03 -0.03 -0.06 -0.04 1.69 1.59 2wwbH1 LYS 108 HD3 0.02 -0.07 -0.02 -0.04 1.68 1.57 2wwbH1 LYS 108 HE2 0.02 -0.06 0.02 -0.04 2.99 2.93 2wwbH1 LYS 108 HE3 0.05 0.22 -0.07 -0.04 2.99 3.15 2wwbH1 TRP 109 H 0.24 0.15 0.12 -0.55 7.97 7.93 2wwbH1 TRP 109 HA 0.01 0.13 0.79 -0.75 4.62 4.80 2wwbH1 TRP 109 HB2 0.02 0.10 0.07 -0.04 3.23 3.37 2wwbH1 TRP 109 HB3 0.01 -0.16 0.20 -0.04 3.23 3.24 2wwbH1 TRP 109 HD1 0.01 0.13 -0.15 -0.04 7.22 7.17 2wwbH1 TRP 109 HE1 0.01 -0.04 -0.04 -0.04 10.20 10.09 2wwbH1 TRP 109 HE3 0.01 0.08 -0.00 -0.04 7.59 7.64 2wwbH1 TRP 109 HZ2 0.01 -0.04 -0.02 -0.04 7.44 7.36 2wwbH1 TRP 109 HZ3 0.01 -0.00 -0.02 -0.04 7.13 7.08 2wwbH1 TRP 109 HH2 0.01 -0.03 -0.02 -0.04 7.19 7.12 2wwbH1 ASN 110 H 0.24 0.14 0.04 -0.55 8.53 8.41 2wwbH1 ASN 110 HA 0.04 0.04 0.30 -0.75 4.76 4.39 2wwbH1 ASN 110 HB2 0.04 0.01 -0.07 -0.04 2.88 2.82 2wwbH1 ASN 110 HB3 0.08 -0.02 -0.18 -0.04 2.79 2.63 2wwbH1 ASN 110 HD21 0.05 -0.07 -0.09 -0.04 7.03 6.88 2wwbH1 ASN 110 HD22 0.07 -0.04 -0.20 -0.04 7.74 7.52 2wwbH1 VAL 111 H -0.03 0.32 0.17 -0.55 8.24 8.15 2wwbH1 VAL 111 HA 0.04 0.13 -0.03 -0.75 4.13 3.51 2wwbH1 VAL 111 HB -0.02 -0.02 0.06 -0.04 2.12 2.09 2wwbH1 VAL 111 HG13 0.01 0.05 0.07 -0.04 0.97 1.06 2wwbH1 VAL 111 HG23 -0.02 0.02 0.06 -0.04 0.95 0.98 2wwbH1 LYS 112 H 0.01 0.11 0.02 -0.55 8.42 8.01 2wwbH1 LYS 112 HA -0.01 0.15 0.65 -0.75 4.32 4.35 2wwbH1 LYS 112 HB2 -0.02 -0.03 0.06 -0.04 1.87 1.84 2wwbH1 LYS 112 HB3 0.00 0.06 0.06 -0.04 1.79 1.87 2wwbH1 LYS 112 HG2 0.00 0.05 -0.01 -0.04 1.46 1.46 2wwbH1 LYS 112 HG3 -0.00 -0.04 0.03 -0.04 1.46 1.41 2wwbH1 LYS 112 HD2 -0.05 -0.07 -0.40 -0.04 1.69 1.12 2wwbH1 LYS 112 HD3 -0.03 0.03 -0.12 -0.04 1.68 1.52 2wwbH1 LYS 112 HE2 -0.00 0.05 -0.04 -0.04 2.99 2.96 2wwbH1 LYS 112 HE3 -0.01 -0.02 -0.06 -0.04 2.99 2.86 2wwbH1 VAL 113 H -0.04 0.21 0.08 -0.55 8.24 7.93 2wwbH1 VAL 113 HA -0.05 0.14 0.78 -0.75 4.13 4.25 2wwbH1 VAL 113 HB -0.04 0.02 -0.02 -0.04 2.12 2.04 2wwbH1 VAL 113 HG13 -0.03 0.03 -0.17 -0.04 0.97 0.76 2wwbH1 VAL 113 HG23 -0.03 0.00 0.10 -0.04 0.95 0.98 2wwbH1 ASN 114 H -0.09 0.19 0.13 -0.55 8.53 8.21 2wwbH1 ASN 114 HA -0.45 0.16 0.62 -0.75 4.76 4.34 2wwbH1 ASN 114 HB2 -0.06 -0.02 0.13 -0.04 2.88 2.89 2wwbH1 ASN 114 HB3 -0.11 -0.13 0.11 -0.04 2.79 2.62 2wwbH1 ASN 114 HD21 -0.03 0.07 -0.02 -0.04 7.03 7.01 2wwbH1 ASN 114 HD22 -0.03 0.00 0.03 -0.04 7.74 7.70 2wwbH1 HIS 115 H -0.70 0.18 0.20 -0.55 8.41 7.55 2wwbH1 HIS 115 HA -0.04 0.17 0.38 -0.75 4.63 4.38 2wwbH1 HIS 115 HB2 -0.05 -0.02 0.13 -0.04 3.26 3.29 2wwbH1 HIS 115 HB3 -0.06 0.08 0.10 -0.04 3.20 3.27 2wwbH1 HIS 115 HD2 -0.03 -0.00 0.10 -0.04 6.97 7.00 2wwbH1 HIS 115 HE1 -0.02 0.05 0.05 -0.04 7.75 7.79 2wwbH1 ASN 116 H 0.01 0.06 0.02 -0.55 8.53 8.08 2wwbH1 ASN 116 HA -0.13 0.17 0.50 -0.75 4.76 4.55 2wwbH1 ASN 116 HB2 0.11 0.07 0.01 -0.04 2.88 3.03 2wwbH1 ASN 116 HB3 0.02 0.07 0.10 -0.04 2.79 2.93 2wwbH1 ASN 116 HD21 0.07 0.03 0.00 -0.04 7.03 7.09 2wwbH1 ASN 116 HD22 0.18 0.06 -0.09 -0.04 7.74 7.85 2wwbH1 GLU 117 H 0.01 0.03 -0.25 -0.55 8.60 7.85 2wwbH1 GLU 117 HA 0.24 0.10 0.36 -0.75 4.29 4.24 2wwbH1 GLU 117 HB2 0.01 -0.04 0.08 -0.04 2.09 2.10 2wwbH1 GLU 117 HB3 0.05 0.07 0.00 -0.04 1.99 2.07 2wwbH1 GLU 117 HG2 0.06 0.06 0.02 -0.04 2.34 2.44 2wwbH1 GLU 117 HG3 0.12 -0.05 -0.03 -0.04 2.34 2.33 2wwbH1 LYS 118 H -0.02 0.43 -0.24 -0.55 8.42 8.04 2wwbH1 LYS 118 HA 0.01 0.05 0.50 -0.75 4.32 4.13 2wwbH1 LYS 118 HB2 -0.02 0.07 0.06 -0.04 1.87 1.94 2wwbH1 LYS 118 HB3 -0.01 0.08 0.06 -0.04 1.79 1.88 2wwbH1 LYS 118 HG2 0.00 -0.07 0.08 -0.04 1.46 1.43 2wwbH1 LYS 118 HG3 -0.01 0.01 0.01 -0.04 1.46 1.43 2wwbH1 LYS 118 HD2 0.00 0.01 -0.03 -0.04 1.69 1.64 2wwbH1 LYS 118 HD3 -0.00 0.01 -0.16 -0.04 1.68 1.49 2wwbH1 LYS 118 HE2 0.01 -0.03 -0.00 -0.04 2.99 2.92 2wwbH1 LYS 118 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.95 2wwbH1 ARG 119 H -0.07 0.34 -0.18 -0.55 8.46 8.00 2wwbH1 ARG 119 HA -0.03 0.10 0.55 -0.75 4.34 4.20 2wwbH1 ARG 119 HB2 -0.11 0.00 0.09 -0.04 1.90 1.84 2wwbH1 ARG 119 HB3 -0.08 0.01 0.11 -0.04 1.80 1.80 2wwbH1 ARG 119 HG2 -0.20 0.09 0.26 -0.04 1.67 1.78 2wwbH1 ARG 119 HG3 -0.42 0.01 -0.01 -0.04 1.67 1.21 2wwbH1 ARG 119 HD2 -0.19 0.20 0.09 -0.04 3.22 3.28 2wwbH1 ARG 119 HD3 -0.11 -0.08 0.02 -0.04 3.22 3.01 2wwbH1 TYR 120 H -0.06 0.36 -0.16 -0.55 8.29 7.87 2wwbH1 TYR 120 HA 0.02 0.10 0.61 -0.75 4.56 4.53 2wwbH1 TYR 120 HB2 0.01 0.05 0.14 -0.04 3.06 3.22 2wwbH1 TYR 120 HB3 0.01 -0.03 -0.03 -0.04 2.98 2.89 2wwbH1 TYR 120 HD2 0.01 -0.05 -0.06 -0.04 7.15 7.02 2wwbH1 TYR 120 HE2 0.01 -0.03 -0.02 -0.04 6.85 6.78 2wwbH1 ALA 121 H 0.10 0.40 -0.22 -0.55 8.40 8.13 2wwbH1 ALA 121 HA 0.08 0.00 0.35 -0.75 4.34 4.02 2wwbH1 ALA 121 HB3 0.04 0.04 0.12 -0.04 1.41 1.57 2wwbH1 THR 122 H 0.04 0.45 -0.12 -0.55 8.28 8.10 2wwbH1 THR 122 HA 0.04 0.02 0.47 -0.75 4.39 4.17 2wwbH1 THR 122 HB 0.04 0.03 -0.05 -0.04 4.32 4.30 2wwbH1 THR 122 HG23 0.03 0.01 0.03 -0.04 1.22 1.25 2wwbH1 ALA 123 H 0.05 0.36 -0.30 -0.55 8.40 7.97 2wwbH1 ALA 123 HA 0.05 0.05 0.31 -0.75 4.34 4.00 2wwbH1 ALA 123 HB3 0.08 0.03 0.08 -0.04 1.41 1.56 2wwbH1 SER 124 H 0.08 0.53 -0.14 -0.55 8.46 8.39 2wwbH1 SER 124 HA 0.04 0.12 0.42 -0.75 4.49 4.32 2wwbH1 SER 124 HB2 0.04 -0.07 0.03 -0.04 3.95 3.90 2wwbH1 SER 124 HB3 0.06 0.01 0.08 -0.04 3.93 4.04 2wwbH1 ALA 125 H 0.04 0.35 -0.37 -0.55 8.40 7.88 2wwbH1 ALA 125 HA 0.02 -0.00 0.40 -0.75 4.34 4.01 2wwbH1 ALA 125 HB3 0.04 0.04 0.04 -0.04 1.41 1.48 2wwbH1 ILE 126 H 0.02 0.51 -0.20 -0.55 8.25 8.03 2wwbH1 ILE 126 HA -0.02 0.01 0.37 -0.75 4.18 3.79 2wwbH1 ILE 126 HB 0.02 0.16 0.06 -0.04 1.89 2.08 2wwbH1 ILE 126 HG12 0.17 -0.06 -0.06 -0.04 1.49 1.50 2wwbH1 ILE 126 HG13 0.08 0.05 -0.01 -0.04 1.21 1.29 2wwbH1 ILE 126 HG23 -0.07 -0.02 -0.24 -0.04 0.93 0.56 2wwbH1 ILE 126 HD13 0.09 -0.02 -0.13 -0.04 0.88 0.78 2wwbH1 ALA 127 H -0.03 0.36 -0.35 -0.55 8.40 7.83 2wwbH1 ALA 127 HA -0.13 0.06 0.37 -0.75 4.34 3.88 2wwbH1 ALA 127 HB3 0.02 0.08 -0.20 -0.04 1.41 1.26 2wwbH1 ALA 128 H -0.04 0.25 -0.60 -0.55 8.40 7.47 2wwbH1 ALA 128 HA -0.00 0.02 0.42 -0.75 4.34 4.02 2wwbH1 ALA 128 HB3 0.01 0.02 0.07 -0.04 1.41 1.47 2wwbH1 THR 129 H -0.11 0.35 -0.44 -0.55 8.28 7.53 2wwbH1 THR 129 HA 0.05 0.07 0.57 -0.75 4.39 4.33 2wwbH1 THR 129 HB 0.24 -0.03 0.10 -0.04 4.32 4.58 2wwbH1 THR 129 HG23 0.11 0.04 -0.01 -0.04 1.22 1.32 2wwbH1 ALA 130 H -0.07 0.29 -0.50 -0.55 8.40 7.57 2wwbH1 ALA 130 HA 0.16 0.08 0.21 -0.75 4.34 4.04 2wwbH1 ALA 130 HB3 0.07 0.00 0.16 -0.04 1.41 1.60 2wwbH1 VAL 131 H 0.06 0.10 -0.68 -0.55 8.24 7.17 2wwbH1 VAL 131 HA 0.06 0.09 0.44 -0.75 4.13 3.96 2wwbH1 VAL 131 HB 0.05 -0.01 0.06 -0.04 2.12 2.17 2wwbH1 VAL 131 HG13 0.03 -0.06 0.07 -0.04 0.97 0.97 2wwbH1 VAL 131 HG23 0.03 0.03 -0.07 -0.04 0.95 0.91 2wwbH1 ALA 132 H 0.04 -0.07 -0.04 -0.55 8.40 7.78 2wwbH1 ALA 132 HA 0.05 0.25 0.74 -0.75 4.34 4.63 2wwbH1 ALA 132 HB3 0.03 0.01 -0.04 -0.04 1.41 1.37 2wwbH1 SER 133 H 0.02 0.19 0.15 -0.55 8.46 8.27 2wwbH1 SER 133 HA -0.00 0.10 0.37 -0.75 4.49 4.20 2wwbH1 SER 133 HB2 0.00 0.04 0.06 -0.04 3.95 4.01 2wwbH1 SER 133 HB3 0.01 0.05 0.15 -0.04 3.93 4.10 2wwbH1 LEU 134 H 0.03 -0.00 -0.25 -0.55 8.37 7.59 2wwbH1 LEU 134 HA 0.02 0.02 0.37 -0.75 4.35 4.00 2wwbH1 LEU 134 HB2 0.04 0.02 -0.01 -0.04 1.64 1.65 2wwbH1 LEU 134 HB3 0.03 0.20 0.04 -0.04 1.64 1.87 2wwbH1 LEU 134 HG 0.02 -0.15 0.03 -0.04 1.64 1.50 2wwbH1 LEU 134 HD13 0.03 0.01 -0.06 -0.04 0.93 0.87 2wwbH1 LEU 134 HD23 0.01 0.01 -0.02 -0.04 0.89 0.85 2wwbH1 VAL 135 H 0.04 0.42 -0.20 -0.55 8.24 7.95 2wwbH1 VAL 135 HA 0.20 0.39 0.49 -0.75 4.13 4.46 2wwbH1 VAL 135 HB -0.03 0.01 0.11 -0.04 2.12 2.18 2wwbH1 VAL 135 HG13 -0.23 -0.01 -0.14 -0.04 0.97 0.55 2wwbH1 VAL 135 HG23 0.08 -0.01 -0.20 -0.04 0.95 0.77 2wwbH1 LEU 136 H 0.00 0.24 -0.04 -0.55 8.37 8.02 2wwbH1 LEU 136 HA 0.01 0.27 0.52 -0.75 4.35 4.40 2wwbH1 LEU 136 HB2 -0.02 0.05 0.21 -0.04 1.64 1.83 2wwbH1 LEU 136 HB3 -0.02 -0.01 -0.01 -0.04 1.64 1.56 2wwbH1 LEU 136 HG -0.03 -0.03 0.06 -0.04 1.64 1.60 2wwbH1 LEU 136 HD13 -0.03 -0.00 0.02 -0.04 0.93 0.88 2wwbH1 LEU 136 HD23 -0.06 0.04 0.12 -0.04 0.89 0.95 2wwbH1 ALA 137 H 0.00 0.15 -0.21 -0.55 8.40 7.79 2wwbH1 ALA 137 HA -0.03 0.00 0.34 -0.75 4.34 3.90 2wwbH1 ALA 137 HB3 -0.01 0.01 0.07 -0.04 1.41 1.44 2wwbH1 ARG 138 H -0.02 0.41 -0.13 -0.55 8.46 8.16 2wwbH1 ARG 138 HA -0.06 -0.01 0.42 -0.75 4.34 3.94 2wwbH1 ARG 138 HB2 -0.02 0.17 0.02 -0.04 1.90 2.03 2wwbH1 ARG 138 HB3 -0.10 0.12 0.12 -0.04 1.80 1.90 2wwbH1 ARG 138 HG2 -0.65 -0.04 -0.39 -0.04 1.67 0.55 2wwbH1 ARG 138 HG3 -0.10 -0.05 -0.06 -0.04 1.67 1.42 2wwbH1 ARG 138 HD2 0.07 0.09 -0.29 -0.04 3.22 3.06 2wwbH1 ARG 138 HD3 -0.07 -0.08 -0.12 -0.04 3.22 2.91 2wwbH1 GLY 139 H -0.14 0.20 -0.19 -0.55 8.43 7.75 2wwbH1 GLY 139 HA2 -0.08 0.05 0.20 -0.51 4.01 3.67 2wwbH1 GLY 139 HA3 -0.13 0.10 0.77 -0.51 4.01 4.25 2wwbH1 HIS 140 H 0.04 0.43 0.27 -0.55 8.41 8.60 2wwbH1 HIS 140 HA -0.03 0.09 0.41 -0.75 4.63 4.34 2wwbH1 HIS 140 HB2 0.01 -0.11 0.00 -0.04 3.26 3.13 2wwbH1 HIS 140 HB3 0.02 0.17 0.17 -0.04 3.20 3.52 2wwbH1 HIS 140 HD2 0.07 0.11 -0.18 -0.04 6.97 6.93 2wwbH1 HIS 140 HE1 0.04 0.25 0.15 -0.04 7.75 8.15 2wwbH1 ARG 141 H 0.00 0.17 0.15 -0.55 8.46 8.23 2wwbH1 ARG 141 HA -0.08 0.16 0.58 -0.75 4.34 4.25 2wwbH1 ARG 141 HB2 -0.02 0.01 -0.04 -0.04 1.90 1.82 2wwbH1 ARG 141 HB3 -0.03 -0.06 -0.07 -0.04 1.80 1.59 2wwbH1 ARG 141 HG2 -0.03 0.05 -0.06 -0.04 1.67 1.59 2wwbH1 ARG 141 HG3 -0.02 -0.02 -0.08 -0.04 1.67 1.51 2wwbH1 ARG 141 HD2 -0.05 -0.06 -0.28 -0.04 3.22 2.80 2wwbH1 ARG 141 HD3 -0.06 0.02 0.02 -0.04 3.22 3.16 2wwbH1 VAL 142 H -0.15 0.33 0.18 -0.55 8.24 8.05 2wwbH1 VAL 142 HA -0.20 -0.06 1.00 -0.75 4.13 4.11 2wwbH1 VAL 142 HB -0.26 0.02 0.10 -0.04 2.12 1.95 2wwbH1 VAL 142 HG13 -0.11 0.03 0.01 -0.04 0.97 0.85 2wwbH1 VAL 142 HG23 -1.18 -0.00 -0.22 -0.04 0.95 -0.49 2wwbH1 GLU 143 H -0.03 0.25 0.25 -0.55 8.60 8.53 2wwbH1 GLU 143 HA -0.03 0.08 0.68 -0.75 4.29 4.26 2wwbH1 GLU 143 HB2 0.00 0.08 0.18 -0.04 2.09 2.31 2wwbH1 GLU 143 HB3 -0.01 -0.03 0.02 -0.04 1.99 1.93 2wwbH1 GLU 143 HG2 -0.00 -0.05 -0.06 -0.04 2.34 2.19 2wwbH1 GLU 143 HG3 0.01 -0.02 0.01 -0.04 2.34 2.30 2wwbH1 LYS 144 H -0.00 0.37 0.28 -0.55 8.42 8.51 2wwbH1 LYS 144 HA -0.01 -0.05 0.38 -0.75 4.32 3.89 2wwbH1 LYS 144 HB2 0.01 -0.07 0.12 -0.04 1.87 1.89 2wwbH1 LYS 144 HB3 0.03 0.17 0.12 -0.04 1.79 2.06 2wwbH1 LYS 144 HG2 -0.01 0.03 -0.37 -0.04 1.46 1.07 2wwbH1 LYS 144 HG3 -0.01 -0.06 -0.04 -0.04 1.46 1.31 2wwbH1 LYS 144 HD2 0.01 0.02 -0.05 -0.04 1.69 1.62 2wwbH1 LYS 144 HD3 0.03 0.13 -0.22 -0.04 1.68 1.58 2wwbH1 LYS 144 HE2 -0.02 0.04 0.01 -0.04 2.99 2.98 2wwbH1 LYS 144 HE3 -0.05 0.01 -0.12 -0.04 2.99 2.79 2wwbH1 ILE 145 H -0.01 0.25 0.23 -0.55 8.25 8.18 2wwbH1 ILE 145 HA -0.01 0.22 0.77 -0.75 4.18 4.40 2wwbH1 ILE 145 HB -0.01 0.02 0.11 -0.04 1.89 1.97 2wwbH1 ILE 145 HG12 -0.00 -0.03 -0.10 -0.04 1.49 1.32 2wwbH1 ILE 145 HG13 -0.00 -0.02 -0.15 -0.04 1.21 1.00 2wwbH1 ILE 145 HG23 -0.01 0.04 -0.06 -0.04 0.93 0.86 2wwbH1 ILE 145 HD13 -0.00 -0.01 -0.00 -0.04 0.88 0.82 2wwbH1 PRO 146 HA -0.00 0.11 0.34 -0.51 4.44 4.37 2wwbH1 PRO 146 HB2 0.01 -0.05 0.17 -0.04 2.28 2.37 2wwbH1 PRO 146 HB3 0.00 0.04 0.06 -0.04 2.02 2.08 2wwbH1 PRO 146 HG2 0.01 -0.02 0.14 -0.04 2.03 2.11 2wwbH1 PRO 146 HG3 0.01 0.04 0.01 -0.04 2.03 2.05 2wwbH1 PRO 146 HD2 -0.06 0.07 0.20 -0.04 3.68 3.84 2wwbH1 PRO 146 HD3 -0.01 0.20 0.29 -0.04 3.65 4.09 2wwbH1 GLU 147 H -0.01 0.05 0.11 -0.55 8.60 8.21 2wwbH1 GLU 147 HA 0.01 -0.02 0.38 -0.75 4.29 3.90 2wwbH1 GLU 147 HB2 -0.33 0.01 0.04 -0.04 2.09 1.77 2wwbH1 GLU 147 HB3 -0.35 -0.05 0.00 -0.04 1.99 1.56 2wwbH1 GLU 147 HG2 -0.18 0.16 -0.51 -0.04 2.34 1.77 2wwbH1 GLU 147 HG3 -0.25 -0.02 0.05 -0.04 2.34 2.08 2wwbH1 ILE 148 H 0.06 0.18 0.09 -0.55 8.25 8.02 2wwbH1 ILE 148 HA 0.12 0.06 0.54 -0.75 4.18 4.15 2wwbH1 ILE 148 HB 0.05 -0.01 -0.58 -0.04 1.89 1.31 2wwbH1 ILE 148 HG12 0.13 0.07 0.05 -0.04 1.49 1.69 2wwbH1 ILE 148 HG13 0.13 0.01 0.01 -0.04 1.21 1.32 2wwbH1 ILE 148 HG23 0.07 0.00 -0.16 -0.04 0.93 0.80 2wwbH1 ILE 148 HD13 0.04 -0.01 -0.03 -0.04 0.88 0.83 2wwbH1 PRO 149 HA 0.22 0.02 0.48 -0.51 4.44 4.65 2wwbH1 PRO 149 HB2 0.56 -0.00 -0.12 -0.04 2.28 2.68 2wwbH1 PRO 149 HB3 0.31 0.04 0.19 -0.04 2.02 2.52 2wwbH1 PRO 149 HG2 0.58 -0.09 0.02 -0.04 2.03 2.50 2wwbH1 PRO 149 HG3 0.49 0.17 0.00 -0.04 2.03 2.65 2wwbH1 PRO 149 HD2 0.26 0.14 0.68 -0.04 3.68 4.71 2wwbH1 PRO 149 HD3 0.22 0.24 0.05 -0.04 3.65 4.12 2wwbH1 LEU 150 H 0.14 0.26 0.32 -0.55 8.37 8.54 2wwbH1 LEU 150 HA 0.09 0.29 0.34 -0.75 4.35 4.31 2wwbH1 LEU 150 HB2 -0.04 -0.11 0.20 -0.04 1.64 1.65 2wwbH1 LEU 150 HB3 0.02 -0.01 0.10 -0.04 1.64 1.72 2wwbH1 LEU 150 HG 0.15 -0.01 0.20 -0.04 1.64 1.94 2wwbH1 LEU 150 HD13 0.02 -0.02 0.02 -0.04 0.93 0.90 2wwbH1 LEU 150 HD23 0.09 0.08 0.09 -0.04 0.89 1.11 2wwbH1 VAL 151 H 0.09 0.30 0.21 -0.55 8.24 8.29 2wwbH1 VAL 151 HA 0.18 0.10 0.67 -0.75 4.13 4.32 2wwbH1 VAL 151 HB 0.15 -0.04 0.05 -0.04 2.12 2.25 2wwbH1 VAL 151 HG13 0.08 -0.03 -0.15 -0.04 0.97 0.83 2wwbH1 VAL 151 HG23 0.13 0.06 -0.23 -0.04 0.95 0.87 2wwbH1 VAL 152 H 0.05 0.11 0.25 -0.55 8.24 8.11 2wwbH1 VAL 152 HA 0.02 0.26 0.75 -0.75 4.13 4.41 2wwbH1 VAL 152 HB -0.03 0.06 0.11 -0.04 2.12 2.21 2wwbH1 VAL 152 HG13 -0.03 -0.05 0.07 -0.04 0.97 0.92 2wwbH1 VAL 152 HG23 -0.00 0.05 -0.27 -0.04 0.95 0.69 2wwbH1 SER 153 H -0.04 0.08 0.20 -0.55 8.46 8.15 2wwbH1 SER 153 HA -0.07 0.16 0.68 -0.75 4.49 4.50 2wwbH1 SER 153 HB2 -0.05 0.03 0.10 -0.04 3.95 4.00 2wwbH1 SER 153 HB3 -0.05 -0.09 0.20 -0.04 3.93 3.95 2wwbH1 THR 154 H -0.11 0.19 0.23 -0.55 8.28 8.04 2wwbH1 THR 154 HA -0.55 0.15 0.57 -0.75 4.39 3.80 2wwbH1 THR 154 HB -0.04 0.04 0.15 -0.04 4.32 4.44 2wwbH1 THR 154 HG23 0.00 0.01 0.03 -0.04 1.22 1.22 2wwbH1 ASP 155 H -0.06 0.02 -0.24 -0.55 8.40 7.57 2wwbH1 ASP 155 HA 0.01 0.12 0.25 -0.75 4.63 4.25 2wwbH1 ASP 155 HB2 -0.01 0.06 -0.08 -0.04 2.71 2.64 2wwbH1 ASP 155 HB3 -0.00 0.07 0.09 -0.04 2.70 2.82 2wwbH1 LEU 156 H -0.06 0.18 -0.62 -0.55 8.37 7.32 2wwbH1 LEU 156 HA -0.01 0.07 0.30 -0.75 4.35 3.96 2wwbH1 LEU 156 HB2 -0.07 0.02 0.05 -0.04 1.64 1.60 2wwbH1 LEU 156 HB3 -0.06 0.01 -0.03 -0.04 1.64 1.52 2wwbH1 LEU 156 HG -0.04 0.05 -0.07 -0.04 1.64 1.54 2wwbH1 LEU 156 HD13 0.03 0.01 -0.23 -0.04 0.93 0.70 2wwbH1 LEU 156 HD23 -0.02 -0.00 -0.01 -0.04 0.89 0.82 2wwbH1 GLU 157 H 0.07 0.27 -0.25 -0.55 8.60 8.15 2wwbH1 GLU 157 HA 0.09 0.04 0.41 -0.75 4.29 4.07 2wwbH1 GLU 157 HB2 0.24 -0.05 0.11 -0.04 2.09 2.35 2wwbH1 GLU 157 HB3 0.12 0.05 0.09 -0.04 1.99 2.20 2wwbH1 GLU 157 HG2 0.06 -0.06 0.00 -0.04 2.34 2.30 2wwbH1 GLU 157 HG3 0.07 -0.05 -0.01 -0.04 2.34 2.31 2wwbH1 SER 158 H 0.03 0.25 -0.23 -0.55 8.46 7.98 2wwbH1 SER 158 HA 0.03 0.04 -0.02 -0.75 4.49 3.78 2wwbH1 SER 158 HB2 0.02 0.04 0.05 -0.04 3.95 4.02 2wwbH1 SER 158 HB3 0.02 -0.01 0.04 -0.04 3.93 3.94 2wwbH1 ILE 159 H 0.02 0.12 -0.13 -0.55 8.25 7.71 2wwbH1 ILE 159 HA 0.01 -0.12 0.55 -0.75 4.18 3.87 2wwbH1 ILE 159 HB 0.01 -0.07 0.04 -0.04 1.89 1.83 2wwbH1 ILE 159 HG12 0.01 0.00 -0.56 -0.04 1.49 0.90 2wwbH1 ILE 159 HG13 0.01 -0.07 -0.08 -0.04 1.21 1.03 2wwbH1 ILE 159 HG23 0.01 0.01 -0.09 -0.04 0.93 0.82 2wwbH1 ILE 159 HD13 0.00 -0.02 -0.23 -0.04 0.88 0.59 2wwbH1 GLN 160 H 0.01 -0.04 0.01 -0.55 8.47 7.90 2wwbH1 GLN 160 HA 0.01 0.03 0.41 -0.75 4.36 4.05 2wwbH1 GLN 160 HB2 0.01 0.01 0.25 -0.04 2.15 2.38 2wwbH1 GLN 160 HB3 0.01 0.00 0.02 -0.04 2.02 2.01 2wwbH1 GLN 160 HG2 0.01 0.14 -0.14 -0.04 2.40 2.37 2wwbH1 GLN 160 HG3 0.01 0.04 0.06 -0.04 2.39 2.45 2wwbH1 GLN 160 HE21 0.00 0.01 0.02 -0.04 6.97 6.96 2wwbH1 GLN 160 HE22 0.01 0.01 0.02 -0.04 7.69 7.68 2wwbH1 LYS 161 H 0.01 0.09 0.16 -0.55 8.42 8.13 2wwbH1 LYS 161 HA 0.00 0.21 0.57 -0.75 4.32 4.35 2wwbH1 LYS 161 HB2 0.01 -0.03 0.11 -0.04 1.87 1.91 2wwbH1 LYS 161 HB3 0.00 -0.12 0.06 -0.04 1.79 1.70 2wwbH1 LYS 161 HG2 0.00 0.04 0.03 -0.04 1.46 1.49 2wwbH1 LYS 161 HG3 0.00 0.07 0.01 -0.04 1.46 1.50 2wwbH1 LYS 161 HD2 0.01 -0.01 0.00 -0.04 1.69 1.65 2wwbH1 LYS 161 HD3 0.01 -0.03 0.06 -0.04 1.68 1.67 2wwbH1 LYS 161 HE2 0.00 0.04 -0.00 -0.04 2.99 2.99 2wwbH1 LYS 161 HE3 0.01 0.03 -0.00 -0.04 2.99 2.99 2wwbH1 THR 162 H 0.00 0.20 0.20 -0.55 8.28 8.13 2wwbH1 THR 162 HA 0.00 0.20 0.32 -0.75 4.39 4.17 2wwbH1 THR 162 HB 0.01 -0.01 0.04 -0.04 4.32 4.31 2wwbH1 THR 162 HG23 0.00 0.03 0.01 -0.04 1.22 1.23 2wwbH1 LYS 163 H 0.01 0.09 -0.06 -0.55 8.42 7.91 2wwbH1 LYS 163 HA 0.01 0.13 0.31 -0.75 4.32 4.03 2wwbH1 LYS 163 HB2 0.01 -0.03 0.06 -0.04 1.87 1.87 2wwbH1 LYS 163 HB3 0.01 0.06 -0.01 -0.04 1.79 1.80 2wwbH1 LYS 163 HG2 0.01 0.06 0.02 -0.04 1.46 1.50 2wwbH1 LYS 163 HG3 0.01 0.05 0.04 -0.04 1.46 1.52 2wwbH1 LYS 163 HD2 0.01 -0.08 -0.03 -0.04 1.69 1.55 2wwbH1 LYS 163 HD3 0.01 -0.03 0.06 -0.04 1.68 1.67 2wwbH1 LYS 163 HE2 0.01 0.03 0.01 -0.04 2.99 2.99 2wwbH1 LYS 163 HE3 0.01 0.04 -0.00 -0.04 2.99 2.99 2wwbH1 GLU 164 H 0.01 0.15 -0.39 -0.55 8.60 7.81 2wwbH1 GLU 164 HA 0.01 0.12 0.49 -0.75 4.29 4.14 2wwbH1 GLU 164 HB2 0.01 0.04 0.03 -0.04 2.09 2.13 2wwbH1 GLU 164 HB3 0.00 0.05 -0.01 -0.04 1.99 1.99 2wwbH1 GLU 164 HG2 0.00 0.03 -0.00 -0.04 2.34 2.33 2wwbH1 GLU 164 HG3 0.00 0.05 -0.01 -0.04 2.34 2.34 2wwbH1 ALA 165 H 0.01 0.32 -0.33 -0.55 8.40 7.85 2wwbH1 ALA 165 HA 0.00 0.09 0.54 -0.75 4.34 4.22 2wwbH1 ALA 165 HB3 0.00 0.07 0.04 -0.04 1.41 1.48 2wwbH1 VAL 166 H 0.02 0.24 -0.17 -0.55 8.24 7.78 2wwbH1 VAL 166 HA 0.08 0.07 0.43 -0.75 4.13 3.96 2wwbH1 VAL 166 HB 0.03 0.15 0.12 -0.04 2.12 2.37 2wwbH1 VAL 166 HG13 0.09 -0.00 -0.03 -0.04 0.97 0.98 2wwbH1 VAL 166 HG23 0.04 0.04 0.04 -0.04 0.95 1.03 2wwbH1 ALA 167 H 0.01 0.28 -0.21 -0.55 8.40 7.93 2wwbH1 ALA 167 HA -0.01 0.05 0.43 -0.75 4.34 4.07 2wwbH1 ALA 167 HB3 0.00 0.03 0.08 -0.04 1.41 1.48 2wwbH1 ALA 168 H 0.01 0.33 -0.31 -0.55 8.40 7.88 2wwbH1 ALA 168 HA 0.00 0.08 0.63 -0.75 4.34 4.29 2wwbH1 ALA 168 HB3 -0.00 0.03 0.11 -0.04 1.41 1.51 2wwbH1 LEU 169 H 0.04 0.35 -0.25 -0.55 8.37 7.97 2wwbH1 LEU 169 HA 0.04 0.04 0.34 -0.75 4.35 4.01 2wwbH1 LEU 169 HB2 0.17 0.10 0.16 -0.04 1.64 2.03 2wwbH1 LEU 169 HB3 0.21 -0.14 0.09 -0.04 1.64 1.76 2wwbH1 LEU 169 HG 0.02 0.22 0.05 -0.04 1.64 1.89 2wwbH1 LEU 169 HD13 -0.00 -0.02 -0.04 -0.04 0.93 0.83 2wwbH1 LEU 169 HD23 -0.02 -0.02 -0.01 -0.04 0.89 0.80 2wwbH1 LYS 170 H 0.01 0.35 -0.23 -0.55 8.42 8.00 2wwbH1 LYS 170 HA -0.09 0.01 0.51 -0.75 4.32 4.00 2wwbH1 LYS 170 HB2 -0.11 -0.03 0.05 -0.04 1.87 1.74 2wwbH1 LYS 170 HB3 -0.15 0.01 0.09 -0.04 1.79 1.70 2wwbH1 LYS 170 HG2 -0.04 -0.07 0.04 -0.04 1.46 1.34 2wwbH1 LYS 170 HG3 -0.02 0.21 0.08 -0.04 1.46 1.69 2wwbH1 LYS 170 HD2 -0.02 0.02 -0.41 -0.04 1.69 1.23 2wwbH1 LYS 170 HD3 -0.03 -0.07 -0.08 -0.04 1.68 1.46 2wwbH1 LYS 170 HE2 -0.01 -0.06 -0.03 -0.04 2.99 2.85 2wwbH1 LYS 170 HE3 -0.01 0.13 -0.02 -0.04 2.99 3.05 2wwbH1 ALA 171 H 0.01 0.26 -0.29 -0.55 8.40 7.83 2wwbH1 ALA 171 HA 0.00 0.02 0.32 -0.75 4.34 3.94 2wwbH1 ALA 171 HB3 0.01 0.07 0.13 -0.04 1.41 1.58 2wwbH1 VAL 172 H 0.03 0.15 -0.29 -0.55 8.24 7.57 2wwbH1 VAL 172 HA 0.03 0.15 0.36 -0.75 4.13 3.91 2wwbH1 VAL 172 HB 0.01 -0.03 0.01 -0.04 2.12 2.06 2wwbH1 VAL 172 HG13 -0.02 0.01 -0.04 -0.04 0.97 0.88 2wwbH1 VAL 172 HG23 0.01 0.02 0.04 -0.04 0.95 0.98 2wwbH1 GLY 173 H 0.07 0.20 -0.42 -0.55 8.43 7.73 2wwbH1 GLY 173 HA2 0.11 -0.03 0.02 -0.51 4.01 3.60 2wwbH1 GLY 173 HA3 0.06 0.04 0.26 -0.51 4.01 3.86 2wwbH1 ALA 174 H 0.11 0.05 0.27 -0.55 8.40 8.29 2wwbH1 ALA 174 HA 0.27 0.14 0.31 -0.75 4.34 4.30 2wwbH1 ALA 174 HB3 0.20 0.00 -0.11 -0.04 1.41 1.46 2wwbH1 HIS 175 H 0.11 0.23 0.10 -0.55 8.41 8.31 2wwbH1 HIS 175 HA 0.02 0.08 0.41 -0.75 4.63 4.38 2wwbH1 HIS 175 HB2 0.02 0.22 -0.02 -0.04 3.26 3.44 2wwbH1 HIS 175 HB3 0.02 0.01 0.21 -0.04 3.20 3.40 2wwbH1 HIS 175 HD2 0.01 0.00 -0.09 -0.04 6.97 6.85 2wwbH1 HIS 175 HE1 0.00 -0.02 -0.03 -0.04 7.75 7.66 2wwbH1 SER 176 H 0.14 0.49 0.40 -0.55 8.46 8.94 2wwbH1 SER 176 HA -0.01 0.04 0.40 -0.75 4.49 4.17 2wwbH1 SER 176 HB2 0.04 0.08 0.02 -0.04 3.95 4.04 2wwbH1 SER 176 HB3 0.02 0.02 -0.01 -0.04 3.93 3.92 2wwbH1 ASP 177 H 0.04 0.11 -0.56 -0.55 8.40 7.44 2wwbH1 ASP 177 HA 0.02 0.12 0.52 -0.75 4.63 4.53 2wwbH1 ASP 177 HB2 0.08 0.19 0.12 -0.04 2.71 3.06 2wwbH1 ASP 177 HB3 0.14 -0.05 -0.04 -0.04 2.70 2.71 2wwbH1 LEU 178 H -0.04 0.19 -0.21 -0.55 8.37 7.77 2wwbH1 LEU 178 HA -0.02 0.22 0.58 -0.75 4.35 4.37 2wwbH1 LEU 178 HB2 -0.13 0.06 0.10 -0.04 1.64 1.63 2wwbH1 LEU 178 HB3 -0.07 0.06 0.10 -0.04 1.64 1.69 2wwbH1 LEU 178 HG -0.02 0.03 -0.05 -0.04 1.64 1.57 2wwbH1 LEU 178 HD13 -0.03 -0.04 0.05 -0.04 0.93 0.86 2wwbH1 LEU 178 HD23 -0.05 0.04 -0.07 -0.04 0.89 0.77 2wwbH1 LEU 179 H -0.11 0.18 -0.29 -0.55 8.37 7.61 2wwbH1 LEU 179 HA -0.08 0.06 0.50 -0.75 4.35 4.07 2wwbH1 LEU 179 HB2 -0.05 0.15 0.09 -0.04 1.64 1.79 2wwbH1 LEU 179 HB3 -0.04 -0.00 0.03 -0.04 1.64 1.59 2wwbH1 LEU 179 HG -0.29 0.12 -0.08 -0.04 1.64 1.35 2wwbH1 LEU 179 HD13 0.03 -0.02 -0.03 -0.04 0.93 0.87 2wwbH1 LEU 179 HD23 -0.16 -0.01 -0.06 -0.04 0.89 0.61 2wwbH1 LYS 180 H -0.03 0.30 -0.27 -0.55 8.42 7.87 2wwbH1 LYS 180 HA -0.02 0.01 0.38 -0.75 4.32 3.93 2wwbH1 LYS 180 HB2 -0.01 -0.06 0.11 -0.04 1.87 1.87 2wwbH1 LYS 180 HB3 -0.00 0.27 0.17 -0.04 1.79 2.18 2wwbH1 LYS 180 HG2 -0.03 0.01 -0.21 -0.04 1.46 1.19 2wwbH1 LYS 180 HG3 -0.03 -0.07 0.01 -0.04 1.46 1.33 2wwbH1 LYS 180 HD2 -0.02 -0.03 -0.01 -0.04 1.69 1.58 2wwbH1 LYS 180 HD3 0.00 -0.10 0.02 -0.04 1.68 1.56 2wwbH1 LYS 180 HE2 -0.01 -0.09 -0.02 -0.04 2.99 2.83 2wwbH1 LYS 180 HE3 0.00 0.24 0.11 -0.04 2.99 3.31 2wwbH1 VAL 181 H -0.02 0.20 -0.43 -0.55 8.24 7.44 2wwbH1 VAL 181 HA -0.03 0.04 0.37 -0.75 4.13 3.75 2wwbH1 VAL 181 HB -0.02 0.16 0.02 -0.04 2.12 2.24 2wwbH1 VAL 181 HG13 -0.02 -0.03 -0.13 -0.04 0.97 0.75 2wwbH1 VAL 181 HG23 0.01 0.03 -0.13 -0.04 0.95 0.82 2wwbH1 LEU 182 H -0.03 0.27 -0.50 -0.55 8.37 7.56 2wwbH1 LEU 182 HA -0.02 0.11 0.88 -0.75 4.35 4.56 2wwbH1 LEU 182 HB2 -0.02 -0.08 0.18 -0.04 1.64 1.68 2wwbH1 LEU 182 HB3 -0.02 -0.05 0.08 -0.04 1.64 1.61 2wwbH1 LEU 182 HG -0.04 0.18 0.19 -0.04 1.64 1.92 2wwbH1 LEU 182 HD13 -0.03 0.02 0.13 -0.04 0.93 1.01 2wwbH1 LEU 182 HD23 -0.03 -0.04 0.03 -0.04 0.89 0.80 2wwbH1 LYS 183 H -0.03 0.35 -0.39 -0.55 8.42 7.79 2wwbH1 LYS 183 HA -0.02 -0.01 0.61 -0.75 4.32 4.14 2wwbH1 LYS 183 HB2 -0.03 0.16 -0.27 -0.04 1.87 1.70 2wwbH1 LYS 183 HB3 -0.03 -0.01 -0.07 -0.04 1.79 1.63 2wwbH1 LYS 183 HG2 -0.02 -0.03 0.03 -0.04 1.46 1.39 2wwbH1 LYS 183 HG3 -0.02 0.03 0.18 -0.04 1.46 1.62 2wwbH1 LYS 183 HD2 -0.02 -0.03 -0.04 -0.04 1.69 1.56 2wwbH1 LYS 183 HD3 -0.01 -0.08 0.00 -0.04 1.68 1.55 2wwbH1 LYS 183 HE2 -0.02 0.06 -0.21 -0.04 2.99 2.79 2wwbH1 LYS 183 HE3 -0.01 -0.11 -0.08 -0.04 2.99 2.75 2wwbH1 SER 184 H -0.02 0.18 0.13 -0.55 8.46 8.19 2wwbH1 SER 184 HA -0.05 -0.27 0.55 -0.75 4.49 3.97 2wwbH1 SER 184 HB2 -0.01 0.05 0.18 -0.04 3.95 4.14 2wwbH1 SER 184 HB3 -0.00 0.03 0.02 -0.04 3.93 3.94 2wwbH1 LYS 185 H -0.11 0.10 0.06 -0.55 8.42 7.92 2wwbH1 LYS 185 HA -0.25 -0.04 0.22 -0.75 4.32 3.49 2wwbH1 LYS 185 HB2 -0.13 0.15 0.02 -0.04 1.87 1.86 2wwbH1 LYS 185 HB3 -0.24 0.15 -0.08 -0.04 1.79 1.57 2wwbH1 LYS 185 HG2 -0.14 -0.02 0.16 -0.04 1.46 1.43 2wwbH1 LYS 185 HG3 -0.16 0.05 0.05 -0.04 1.46 1.36 2wwbH1 LYS 185 HD2 -0.44 0.13 0.07 -0.04 1.69 1.40 2wwbH1 LYS 185 HD3 -0.41 -0.11 0.06 -0.04 1.68 1.18 2wwbH1 LYS 185 HE2 -0.12 -0.02 0.04 -0.04 2.99 2.85 2wwbH1 LYS 185 HE3 -0.16 0.04 0.04 -0.04 2.99 2.87 2wwbH1 LYS 186 H -0.07 0.26 0.13 -0.55 8.42 8.18 2wwbH1 LYS 186 HA -0.08 0.06 0.52 -0.75 4.32 4.07 2wwbH1 LYS 186 HB2 -0.04 0.09 -0.12 -0.04 1.87 1.75 2wwbH1 LYS 186 HB3 -0.03 -0.15 -0.05 -0.04 1.79 1.52 2wwbH1 LYS 186 HG2 -0.01 0.01 -0.09 -0.04 1.46 1.32 2wwbH1 LYS 186 HG3 -0.03 0.01 0.10 -0.04 1.46 1.50 2wwbH1 LYS 186 HD2 -0.03 0.20 0.15 -0.04 1.69 1.97 2wwbH1 LYS 186 HD3 -0.02 -0.09 -0.01 -0.04 1.68 1.52 2wwbH1 LYS 186 HE2 -0.01 -0.07 0.02 -0.04 2.99 2.89 2wwbH1 LYS 186 HE3 -0.02 0.02 0.07 -0.04 2.99 3.01 2wwbH1 LEU 187 H -0.02 -0.09 -0.08 -0.55 8.37 7.63 2wwbH1 LEU 187 HA 0.04 -0.02 0.24 -0.75 4.35 3.85 2wwbH1 LEU 187 HB2 0.01 0.09 -0.23 -0.04 1.64 1.48 2wwbH1 LEU 187 HB3 0.19 0.04 0.09 -0.04 1.64 1.92 2wwbH1 LEU 187 HG -0.01 -0.17 -0.09 -0.04 1.64 1.32 2wwbH1 LEU 187 HD13 0.17 0.02 -0.09 -0.04 0.93 0.99 2wwbH1 LEU 187 HD23 0.07 0.01 -0.01 -0.04 0.89 0.92 2wwbH1 ARG 188 H 0.26 0.19 -0.06 -0.55 8.46 8.29 2wwbH1 ARG 188 HA 0.09 0.17 0.68 -0.75 4.34 4.52 2wwbH1 ARG 188 HB2 0.15 -0.05 0.13 -0.04 1.90 2.09 2wwbH1 ARG 188 HB3 0.09 0.05 -0.02 -0.04 1.80 1.87 2wwbH1 ARG 188 HG2 0.08 -0.12 -0.31 -0.04 1.67 1.27 2wwbH1 ARG 188 HG3 0.07 -0.02 -0.07 -0.04 1.67 1.61 2wwbH1 ARG 188 HD2 0.04 -0.04 -0.07 -0.04 3.22 3.11 2wwbH1 ARG 188 HD3 0.05 0.01 -0.05 -0.04 3.22 3.19 2wwbH1 ALA 189 H 0.11 0.18 0.15 -0.55 8.40 8.29 2wwbH1 ALA 189 HA 0.22 0.11 0.60 -0.75 4.34 4.51 2wwbH1 ALA 189 HB3 0.11 -0.02 -0.05 -0.04 1.41 1.41 2wwbH1 GLY 190 H 0.07 0.16 0.20 -0.55 8.43 8.31 2wwbH1 GLY 190 HA2 0.03 0.18 0.49 -0.51 4.01 4.20 2wwbH1 GLY 190 HA3 0.01 -0.03 0.45 -0.51 4.01 3.94 2wwbH1 LYS 191 H 0.02 0.18 0.17 -0.55 8.42 8.23 2wwbH1 LYS 191 HA 0.06 0.12 0.36 -0.75 4.32 4.11 2wwbH1 LYS 191 HB2 0.02 -0.00 0.10 -0.04 1.87 1.94 2wwbH1 LYS 191 HB3 0.03 0.05 0.06 -0.04 1.79 1.89 2wwbH1 LYS 191 HG2 0.04 0.03 0.07 -0.04 1.46 1.55 2wwbH1 LYS 191 HG3 0.02 -0.03 0.09 -0.04 1.46 1.50 2wwbH1 LYS 191 HD2 0.01 0.00 0.03 -0.04 1.69 1.68 2wwbH1 LYS 191 HD3 0.01 0.02 0.02 -0.04 1.68 1.70 2wwbH1 LYS 191 HE2 0.02 0.01 0.02 -0.04 2.99 2.99 2wwbH1 LYS 191 HE3 0.01 -0.01 0.02 -0.04 2.99 2.97 2wwbH1 GLY 192 H 0.05 0.06 -0.39 -0.55 8.43 7.61 2wwbH1 GLY 192 HA2 0.05 0.14 0.33 -0.51 4.01 4.02 2wwbH1 GLY 192 HA3 0.06 0.04 0.20 -0.51 4.01 3.80 2wwbH1 LYS 193 H 0.08 0.45 -0.47 -0.55 8.42 7.93 2wwbH1 LYS 193 HA 0.06 -0.04 0.27 -0.75 4.32 3.85 2wwbH1 LYS 193 HB2 0.07 0.26 -0.04 -0.04 1.87 2.11 2wwbH1 LYS 193 HB3 0.06 -0.00 -0.03 -0.04 1.79 1.78 2wwbH1 LYS 193 HG2 0.04 -0.08 0.04 -0.04 1.46 1.42 2wwbH1 LYS 193 HG3 0.04 0.08 0.02 -0.04 1.46 1.56 2wwbH1 LYS 193 HD2 -0.01 0.00 -0.10 -0.04 1.69 1.54 2wwbH1 LYS 193 HD3 -0.00 -0.00 -0.01 -0.04 1.68 1.62 2wwbH1 LYS 193 HE2 0.00 0.01 -0.04 -0.04 2.99 2.92 2wwbH1 LYS 193 HE3 -0.01 -0.00 -0.15 -0.04 2.99 2.78 2wwbH1 TYR 194 H 0.19 0.21 -0.24 -0.55 8.29 7.91 2wwbH1 TYR 194 HA 0.04 0.05 0.27 -0.75 4.56 4.17 2wwbH1 TYR 194 HB2 0.05 -0.00 0.10 -0.04 3.06 3.17 2wwbH1 TYR 194 HB3 0.04 0.03 0.04 -0.04 2.98 3.04 2wwbH1 TYR 194 HD2 0.07 0.02 -0.12 -0.04 7.15 7.08 2wwbH1 TYR 194 HE2 0.09 -0.01 -0.02 -0.04 6.85 6.87 2wwbH1 ARG 195 H 0.15 0.14 -0.23 -0.55 8.46 7.97 2wwbH1 ARG 195 HA 0.13 0.15 0.71 -0.75 4.34 4.58 2wwbH1 ARG 195 HB2 0.05 0.03 0.02 -0.04 1.90 1.95 2wwbH1 ARG 195 HB3 0.04 0.03 0.17 -0.04 1.80 2.00 2wwbH1 ARG 195 HG2 0.10 0.04 -0.07 -0.04 1.67 1.70 2wwbH1 ARG 195 HG3 0.06 -0.11 -0.08 -0.04 1.67 1.51 2wwbH1 ARG 195 HD2 -0.08 -0.01 0.02 -0.04 3.22 3.10 2wwbH1 ARG 195 HD3 -0.07 0.06 0.06 -0.04 3.22 3.24 2wwbH1 ASN 196 H 0.07 0.06 -0.53 -0.55 8.53 7.59 2wwbH1 ASN 196 HA 0.05 -0.06 0.33 -0.75 4.76 4.33 2wwbH1 ASN 196 HB2 0.04 0.17 0.15 -0.04 2.88 3.19 2wwbH1 ASN 196 HB3 0.04 -0.05 -0.01 -0.04 2.79 2.73 2wwbH1 ASN 196 HD21 0.01 -0.02 -0.10 -0.04 7.03 6.88 2wwbH1 ASN 196 HD22 0.03 0.03 -0.41 -0.04 7.74 7.35 2wwbH1 ARG 197 H 0.06 -0.04 -0.02 -0.55 8.46 7.90 2wwbH1 ARG 197 HA 0.06 0.18 0.50 -0.75 4.34 4.32 2wwbH1 ARG 197 HB2 0.05 0.16 -0.23 -0.04 1.90 1.84 2wwbH1 ARG 197 HB3 0.07 -0.14 0.03 -0.04 1.80 1.71 2wwbH1 ARG 197 HG2 0.07 -0.07 -0.23 -0.04 1.67 1.39 2wwbH1 ARG 197 HG3 0.05 0.08 0.05 -0.04 1.67 1.81 2wwbH1 ARG 197 HD2 0.04 0.03 -0.03 -0.04 3.22 3.22 2wwbH1 ARG 197 HD3 0.04 -0.09 -0.05 -0.04 3.22 3.09 2wwbH1 ARG 198 H 0.14 0.13 -0.11 -0.55 8.46 8.06 2wwbH1 ARG 198 HA 0.10 -0.02 0.20 -0.75 4.34 3.86 2wwbH1 ARG 198 HB2 0.08 0.14 -0.12 -0.04 1.90 1.96 2wwbH1 ARG 198 HB3 0.06 -0.13 -0.11 -0.04 1.80 1.59 2wwbH1 ARG 198 HG2 0.06 0.12 -0.15 -0.04 1.67 1.66 2wwbH1 ARG 198 HG3 0.03 -0.02 -0.13 -0.04 1.67 1.50 2wwbH1 ARG 198 HD2 0.04 0.03 -0.23 -0.04 3.22 3.02 2wwbH1 ARG 198 HD3 0.02 0.16 -0.10 -0.04 3.22 3.25 2wwbH1 TRP 199 H 0.13 0.20 0.02 -0.55 7.97 7.76 2wwbH1 TRP 199 HA 0.00 0.06 0.37 -0.75 4.62 4.30 2wwbH1 TRP 199 HB2 0.01 0.02 0.32 -0.04 3.23 3.54 2wwbH1 TRP 199 HB3 0.01 -0.02 0.21 -0.04 3.23 3.38 2wwbH1 TRP 199 HD1 0.00 -0.05 -0.14 -0.04 7.22 6.99 2wwbH1 TRP 199 HE1 0.00 -0.04 -0.05 -0.04 10.20 10.08 2wwbH1 TRP 199 HE3 0.00 -0.03 0.04 -0.04 7.59 7.56 2wwbH1 TRP 199 HZ2 -0.00 -0.02 -0.01 -0.04 7.44 7.37 2wwbH1 TRP 199 HZ3 -0.00 0.01 0.02 -0.04 7.13 7.12 2wwbH1 TRP 199 HH2 -0.00 -0.00 0.01 -0.04 7.19 7.15 2wwbH1 THR 200 H -0.21 0.19 0.17 -0.55 8.28 7.88 2wwbH1 THR 200 HA -0.18 -0.02 0.32 -0.75 4.39 3.76 2wwbH1 THR 200 HB -0.99 -0.12 0.16 -0.04 4.32 3.32 2wwbH1 THR 200 HG23 -1.54 0.02 -0.09 -0.04 1.22 -0.44 2wwbH1 GLN 201 H -0.12 -0.00 0.19 -0.55 8.47 7.99 2wwbH1 GLN 201 HA -0.14 0.11 0.59 -0.75 4.36 4.16 2wwbH1 GLN 201 HB2 -0.05 0.21 0.13 -0.04 2.15 2.39 2wwbH1 GLN 201 HB3 -0.08 -0.04 0.03 -0.04 2.02 1.89 2wwbH1 GLN 201 HG2 -0.04 0.02 0.11 -0.04 2.40 2.44 2wwbH1 GLN 201 HG3 -0.06 0.03 0.22 -0.04 2.39 2.54 2wwbH1 GLN 201 HE21 -0.02 -0.09 -0.13 -0.04 6.97 6.70 2wwbH1 GLN 201 HE22 -0.03 0.33 -0.11 -0.04 7.69 7.84 2wwbH1 ARG 202 H -0.06 0.09 0.15 -0.55 8.46 8.08 2wwbH1 ARG 202 HA -0.05 0.10 0.61 -0.75 4.34 4.25 2wwbH1 ARG 202 HB2 -0.07 -0.07 0.11 -0.04 1.90 1.84 2wwbH1 ARG 202 HB3 -0.03 0.06 0.10 -0.04 1.80 1.89 2wwbH1 ARG 202 HG2 -0.07 0.20 0.18 -0.04 1.67 1.95 2wwbH1 ARG 202 HG3 -0.06 -0.10 0.16 -0.04 1.67 1.63 2wwbH1 ARG 202 HD2 -0.12 0.22 0.13 -0.04 3.22 3.40 2wwbH1 ARG 202 HD3 -0.06 -0.08 0.11 -0.04 3.22 3.15 2wwbH1 ARG 203 H -0.02 0.15 0.12 -0.55 8.46 8.16 2wwbH1 ARG 203 HA 0.01 0.14 0.79 -0.75 4.34 4.53 2wwbH1 ARG 203 HB2 0.03 0.07 0.06 -0.04 1.90 2.01 2wwbH1 ARG 203 HB3 0.03 -0.08 0.15 -0.04 1.80 1.86 2wwbH1 ARG 203 HG2 -0.01 -0.01 -0.02 -0.04 1.67 1.59 2wwbH1 ARG 203 HG3 -0.00 0.01 -0.14 -0.04 1.67 1.50 2wwbH1 ARG 203 HD2 -0.01 -0.10 -0.08 -0.04 3.22 2.99 2wwbH1 ARG 203 HD3 -0.02 0.08 -0.02 -0.04 3.22 3.22 2wwbH1 GLY 204 H 0.06 0.17 0.06 -0.55 8.43 8.17 2wwbH1 GLY 204 HA2 0.17 0.06 0.70 -0.51 4.01 4.43 2wwbH1 GLY 204 HA3 0.05 0.09 0.25 -0.51 4.01 3.89 2wwbH1 PRO 205 HA -0.17 0.41 0.74 -0.51 4.44 4.92 2wwbH1 PRO 205 HB2 -0.50 0.02 -0.09 -0.04 2.28 1.67 2wwbH1 PRO 205 HB3 -0.59 -0.02 -0.08 -0.04 2.02 1.29 2wwbH1 PRO 205 HG2 -0.16 -0.01 -0.01 -0.04 2.03 1.81 2wwbH1 PRO 205 HG3 -0.14 -0.09 -0.02 -0.04 2.03 1.74 2wwbH1 PRO 205 HD2 -0.04 0.18 0.05 -0.04 3.68 3.83 2wwbH1 PRO 205 HD3 0.02 0.06 0.07 -0.04 3.65 3.75 2wwbH1 LEU 206 H -0.27 0.35 0.31 -0.55 8.37 8.22 2wwbH1 LEU 206 HA -0.14 0.13 0.89 -0.75 4.35 4.48 2wwbH1 LEU 206 HB2 -0.13 0.13 -0.03 -0.04 1.64 1.57 2wwbH1 LEU 206 HB3 -0.25 -0.03 0.15 -0.04 1.64 1.47 2wwbH1 LEU 206 HG -0.26 0.01 -0.45 -0.04 1.64 0.89 2wwbH1 LEU 206 HD13 -0.10 -0.01 -0.26 -0.04 0.93 0.52 2wwbH1 LEU 206 HD23 -0.21 0.03 -0.28 -0.04 0.89 0.39 2wwbH1 VAL 207 H -0.15 0.66 0.34 -0.55 8.24 8.55 2wwbH1 VAL 207 HA -0.22 0.17 0.78 -0.75 4.13 4.10 2wwbH1 VAL 207 HB -0.08 -0.02 0.13 -0.04 2.12 2.10 2wwbH1 VAL 207 HG13 -0.05 -0.02 -0.21 -0.04 0.97 0.65 2wwbH1 VAL 207 HG23 -0.13 0.01 -0.16 -0.04 0.95 0.63 2wwbH1 VAL 208 H -0.16 0.36 0.06 -0.55 8.24 7.95 2wwbH1 VAL 208 HA -0.03 0.19 0.77 -0.75 4.13 4.31 2wwbH1 VAL 208 HB -0.09 -0.05 0.07 -0.04 2.12 2.01 2wwbH1 VAL 208 HG13 0.19 0.03 -0.38 -0.04 0.97 0.78 2wwbH1 VAL 208 HG23 -0.65 0.06 -0.28 -0.04 0.95 0.03 2wwbH1 TYR 209 H 0.15 0.41 0.18 -0.55 8.29 8.48 2wwbH1 TYR 209 HA 0.11 0.13 0.63 -0.75 4.56 4.67 2wwbH1 TYR 209 HB2 0.04 0.09 -0.05 -0.04 3.06 3.09 2wwbH1 TYR 209 HB3 0.03 0.02 0.16 -0.04 2.98 3.15 2wwbH1 TYR 209 HD2 0.05 0.09 0.01 -0.04 7.15 7.26 2wwbH1 TYR 209 HE2 0.03 0.08 0.10 -0.04 6.85 7.02 2wwbH1 ALA 210 H -0.57 0.02 0.08 -0.55 8.40 7.38 2wwbH1 ALA 210 HA 0.01 0.05 1.01 -0.75 4.34 4.66 2wwbH1 ALA 210 HB3 0.01 0.02 -0.21 -0.04 1.41 1.19 2wwbH1 GLU 211 H -0.70 0.00 0.15 -0.55 8.60 7.50 2wwbH1 GLU 211 HA -0.12 0.19 0.41 -0.75 4.29 4.01 2wwbH1 GLU 211 HB2 -0.27 -0.12 0.19 -0.04 2.09 1.85 2wwbH1 GLU 211 HB3 -0.11 0.10 0.04 -0.04 1.99 1.98 2wwbH1 GLU 211 HG2 -0.06 0.09 -0.00 -0.04 2.34 2.33 2wwbH1 GLU 211 HG3 -0.12 -0.09 -0.04 -0.04 2.34 2.05 2wwbH1 ASP 212 H -0.27 -0.05 0.07 -0.55 8.40 7.60 2wwbH1 ASP 212 HA -0.08 0.09 0.27 -0.75 4.63 4.16 2wwbH1 ASP 212 HB2 -0.04 -0.06 0.01 -0.04 2.71 2.57 2wwbH1 ASP 212 HB3 -0.10 -0.01 0.07 -0.04 2.70 2.62 2wwbH1 ASN 213 H -0.04 0.08 -0.11 -0.55 8.53 7.91 2wwbH1 ASN 213 HA -0.02 0.04 0.14 -0.75 4.76 4.17 2wwbH1 ASN 213 HB2 -0.01 0.06 -0.01 -0.04 2.88 2.87 2wwbH1 ASN 213 HB3 -0.01 0.03 -0.35 -0.04 2.79 2.42 2wwbH1 ASN 213 HD21 -0.00 -0.10 -0.29 -0.04 7.03 6.61 2wwbH1 ASN 213 HD22 -0.00 0.04 -0.14 -0.04 7.74 7.60 2wwbH1 GLY 214 H 0.00 0.22 -0.46 -0.55 8.43 7.65 2wwbH1 GLY 214 HA2 0.03 0.05 0.07 -0.51 4.01 3.65 2wwbH1 GLY 214 HA3 0.03 -0.04 0.22 -0.51 4.01 3.70 2wwbH1 ILE 215 H 0.01 0.17 -0.03 -0.55 8.25 7.85 2wwbH1 ILE 215 HA 0.00 0.12 0.22 -0.75 4.18 3.78 2wwbH1 ILE 215 HB -0.00 0.00 -0.06 -0.04 1.89 1.79 2wwbH1 ILE 215 HG12 -0.01 0.06 -0.08 -0.04 1.49 1.42 2wwbH1 ILE 215 HG13 -0.00 -0.08 -0.35 -0.04 1.21 0.74 2wwbH1 ILE 215 HG23 -0.00 0.03 -0.11 -0.04 0.93 0.80 2wwbH1 ILE 215 HD13 -0.01 0.05 -0.11 -0.04 0.88 0.77 2wwbH1 VAL 216 H 0.01 0.14 0.12 -0.55 8.24 7.97 2wwbH1 VAL 216 HA 0.01 0.23 0.83 -0.75 4.13 4.44 2wwbH1 VAL 216 HB 0.01 -0.12 0.24 -0.04 2.12 2.21 2wwbH1 VAL 216 HG13 0.02 0.01 0.07 -0.04 0.97 1.02 2wwbH1 VAL 216 HG23 0.02 -0.01 0.09 -0.04 0.95 1.01 2wwbH1 LYS 217 H 0.00 0.16 0.16 -0.55 8.42 8.18 2wwbH1 LYS 217 HA 0.00 0.13 0.24 -0.75 4.32 3.93 2wwbH1 LYS 217 HB2 0.00 -0.00 0.15 -0.04 1.87 1.98 2wwbH1 LYS 217 HB3 0.00 -0.03 0.11 -0.04 1.79 1.84 2wwbH1 LYS 217 HG2 0.00 0.04 -0.03 -0.04 1.46 1.44 2wwbH1 LYS 217 HG3 -0.00 0.03 0.06 -0.04 1.46 1.51 2wwbH1 LYS 217 HD2 0.00 -0.02 0.02 -0.04 1.69 1.65 2wwbH1 LYS 217 HD3 0.00 0.02 0.01 -0.04 1.68 1.66 2wwbH1 LYS 217 HE2 -0.00 0.03 0.01 -0.04 2.99 2.99 2wwbH1 LYS 217 HE3 0.00 -0.03 0.03 -0.04 2.99 2.96 2wwbH1 ALA 218 H 0.00 -0.05 -0.06 -0.55 8.40 7.75 2wwbH1 ALA 218 HA 0.00 0.18 0.55 -0.75 4.34 4.32 2wwbH1 ALA 218 HB3 0.00 0.01 -0.08 -0.04 1.41 1.30 2wwbH1 LEU 219 H 0.00 -0.01 -0.32 -0.55 8.37 7.50 2wwbH1 LEU 219 HA -0.00 0.08 0.19 -0.75 4.35 3.86 2wwbH1 LEU 219 HB2 0.01 -0.17 0.07 -0.04 1.64 1.51 2wwbH1 LEU 219 HB3 -0.00 0.01 -0.04 -0.04 1.64 1.57 2wwbH1 LEU 219 HG 0.01 0.01 -0.03 -0.04 1.64 1.59 2wwbH1 LEU 219 HD13 0.03 -0.04 -0.14 -0.04 0.93 0.74 2wwbH1 LEU 219 HD23 0.00 0.04 -0.11 -0.04 0.89 0.78 2wwbH1 ARG 220 H -0.00 0.19 -0.23 -0.55 8.46 7.86 2wwbH1 ARG 220 HA -0.01 0.03 0.65 -0.75 4.34 4.26 2wwbH1 ARG 220 HB2 -0.01 -0.07 0.03 -0.04 1.90 1.82 2wwbH1 ARG 220 HB3 -0.00 0.09 0.03 -0.04 1.80 1.87 2wwbH1 ARG 220 HG2 -0.01 0.03 -0.25 -0.04 1.67 1.40 2wwbH1 ARG 220 HG3 -0.01 -0.03 0.01 -0.04 1.67 1.61 2wwbH1 ARG 220 HD2 -0.01 -0.02 -0.03 -0.04 3.22 3.13 2wwbH1 ARG 220 HD3 -0.01 -0.01 -0.04 -0.04 3.22 3.13 2wwbH1 ASN 221 H -0.01 0.04 0.06 -0.55 8.53 8.07 2wwbH1 ASN 221 HA -0.01 -0.02 0.34 -0.75 4.76 4.31 2wwbH1 ASN 221 HB2 -0.01 0.22 0.24 -0.04 2.88 3.29 2wwbH1 ASN 221 HB3 -0.01 -0.13 0.11 -0.04 2.79 2.72 2wwbH1 ASN 221 HD21 -0.00 -0.10 -0.04 -0.04 7.03 6.84 2wwbH1 ASN 221 HD22 -0.00 0.18 0.07 -0.04 7.74 7.95 2wwbH1 VAL 222 H -0.01 0.09 0.08 -0.55 8.24 7.85 2wwbH1 VAL 222 HA -0.02 0.02 0.25 -0.75 4.13 3.63 2wwbH1 VAL 222 HB -0.02 0.16 0.24 -0.04 2.12 2.46 2wwbH1 VAL 222 HG13 -0.03 -0.06 -0.13 -0.04 0.97 0.70 2wwbH1 VAL 222 HG23 -0.01 0.01 -0.09 -0.04 0.95 0.81 2wwbH1 PRO 223 HA -0.02 0.11 0.61 -0.51 4.44 4.62 2wwbH1 PRO 223 HB2 -0.03 0.18 0.14 -0.04 2.28 2.52 2wwbH1 PRO 223 HB3 -0.03 0.02 0.05 -0.04 2.02 2.02 2wwbH1 PRO 223 HG2 -0.05 -0.02 0.09 -0.04 2.03 2.01 2wwbH1 PRO 223 HG3 -0.04 0.03 0.04 -0.04 2.03 2.02 2wwbH1 PRO 223 HD2 -0.02 0.06 0.18 -0.04 3.68 3.85 2wwbH1 PRO 223 HD3 -0.02 0.11 0.07 -0.04 3.65 3.77 2wwbH1 GLY 224 H -0.02 0.40 0.15 -0.55 8.43 8.41 2wwbH1 GLY 224 HA2 -0.02 0.04 0.25 -0.51 4.01 3.77 2wwbH1 GLY 224 HA3 -0.01 0.07 0.17 -0.51 4.01 3.73 2wwbH1 VAL 225 H -0.03 -0.04 -0.47 -0.55 8.24 7.15 2wwbH1 VAL 225 HA -0.06 0.33 0.80 -0.75 4.13 4.44 2wwbH1 VAL 225 HB -0.05 -0.09 -0.01 -0.04 2.12 1.93 2wwbH1 VAL 225 HG13 -0.04 -0.03 -0.21 -0.04 0.97 0.65 2wwbH1 VAL 225 HG23 -0.09 0.01 -0.01 -0.04 0.95 0.82 2wwbH1 GLU 226 H -0.08 0.48 0.39 -0.55 8.60 8.85 2wwbH1 GLU 226 HA -0.04 0.11 0.71 -0.75 4.29 4.31 2wwbH1 GLU 226 HB2 -0.06 0.05 0.04 -0.04 2.09 2.08 2wwbH1 GLU 226 HB3 -0.05 -0.05 0.03 -0.04 1.99 1.89 2wwbH1 GLU 226 HG2 -0.02 -0.04 0.01 -0.04 2.34 2.24 2wwbH1 GLU 226 HG3 -0.03 0.09 -0.46 -0.04 2.34 1.90 2wwbH1 THR 227 H -0.04 0.24 0.19 -0.55 8.28 8.12 2wwbH1 THR 227 HA -0.06 0.32 1.03 -0.75 4.39 4.93 2wwbH1 THR 227 HB -0.02 -0.07 0.04 -0.04 4.32 4.24 2wwbH1 THR 227 HG23 -0.00 -0.03 0.09 -0.04 1.22 1.24 2wwbH1 ALA 228 H -0.03 0.49 0.41 -0.55 8.40 8.72 2wwbH1 ALA 228 HA -0.01 0.12 0.78 -0.75 4.34 4.47 2wwbH1 ALA 228 HB3 -0.05 0.03 -0.08 -0.04 1.41 1.26 2wwbH1 ASN 229 H 0.02 0.50 0.23 -0.55 8.53 8.74 2wwbH1 ASN 229 HA 0.06 0.03 0.61 -0.75 4.76 4.71 2wwbH1 ASN 229 HB2 0.01 -0.01 -0.13 -0.04 2.88 2.70 2wwbH1 ASN 229 HB3 0.02 -0.07 -0.01 -0.04 2.79 2.69 2wwbH1 ASN 229 HD21 -0.09 0.16 -0.76 -0.04 7.03 6.29 2wwbH1 ASN 229 HD22 -0.04 -0.06 -0.29 -0.04 7.74 7.30 2wwbH1 VAL 230 H 0.11 0.27 0.19 -0.55 8.24 8.27 2wwbH1 VAL 230 HA 0.22 0.13 0.47 -0.75 4.13 4.19 2wwbH1 VAL 230 HB 0.13 0.05 -0.01 -0.04 2.12 2.26 2wwbH1 VAL 230 HG13 0.35 0.05 -0.00 -0.04 0.97 1.33 2wwbH1 VAL 230 HG23 0.07 -0.00 0.01 -0.04 0.95 0.99 2wwbH1 ALA 231 H 0.04 0.02 -0.12 -0.55 8.40 7.79 2wwbH1 ALA 231 HA 0.03 0.13 0.40 -0.75 4.34 4.14 2wwbH1 ALA 231 HB3 0.01 -0.00 0.03 -0.04 1.41 1.40 2wwbH1 SER 232 H 0.03 0.07 -0.28 -0.55 8.46 7.73 2wwbH1 SER 232 HA 0.02 0.19 0.85 -0.75 4.49 4.80 2wwbH1 SER 232 HB2 0.01 0.01 -0.04 -0.04 3.95 3.88 2wwbH1 SER 232 HB3 0.01 0.05 -0.09 -0.04 3.93 3.85 2wwbH1 LEU 233 H 0.03 0.43 0.16 -0.55 8.37 8.45 2wwbH1 LEU 233 HA 0.01 0.05 0.46 -0.75 4.35 4.12 2wwbH1 LEU 233 HB2 0.01 -0.09 0.12 -0.04 1.64 1.63 2wwbH1 LEU 233 HB3 0.04 0.25 0.00 -0.04 1.64 1.89 2wwbH1 LEU 233 HG 0.08 -0.05 -0.25 -0.04 1.64 1.39 2wwbH1 LEU 233 HD13 0.18 0.02 -0.15 -0.04 0.93 0.94 2wwbH1 LEU 233 HD23 0.10 0.00 -0.22 -0.04 0.89 0.73 2wwbH1 ASN 234 H 0.01 0.28 0.18 -0.55 8.53 8.46 2wwbH1 ASN 234 HA 0.02 0.23 0.77 -0.75 4.76 5.03 2wwbH1 ASN 234 HB2 -0.00 -0.10 0.12 -0.04 2.88 2.86 2wwbH1 ASN 234 HB3 -0.00 0.18 -0.17 -0.04 2.79 2.76 2wwbH1 ASN 234 HD21 -0.01 0.08 -0.09 -0.04 7.03 6.96 2wwbH1 ASN 234 HD22 -0.01 0.08 -0.20 -0.04 7.74 7.57 2wwbH1 LEU 235 H 0.03 0.23 0.11 -0.55 8.37 8.19 2wwbH1 LEU 235 HA 0.04 0.12 0.39 -0.75 4.35 4.16 2wwbH1 LEU 235 HB2 0.07 -0.01 0.05 -0.04 1.64 1.70 2wwbH1 LEU 235 HB3 0.15 0.09 -0.05 -0.04 1.64 1.79 2wwbH1 LEU 235 HG 0.04 0.01 -0.04 -0.04 1.64 1.61 2wwbH1 LEU 235 HD13 0.05 0.04 0.01 -0.04 0.93 0.99 2wwbH1 LEU 235 HD23 0.02 0.01 -0.01 -0.04 0.89 0.87 2wwbH1 LEU 236 H 0.05 0.05 -0.21 -0.55 8.37 7.72 2wwbH1 LEU 236 HA 0.34 0.11 0.45 -0.75 4.35 4.50 2wwbH1 LEU 236 HB2 0.02 -0.02 -0.06 -0.04 1.64 1.54 2wwbH1 LEU 236 HB3 0.10 0.08 -0.02 -0.04 1.64 1.77 2wwbH1 LEU 236 HG -0.14 0.01 -0.01 -0.04 1.64 1.45 2wwbH1 LEU 236 HD13 -0.09 -0.04 -0.02 -0.04 0.93 0.75 2wwbH1 LEU 236 HD23 -0.13 0.03 -0.04 -0.04 0.89 0.71 2wwbH1 GLN 237 H 0.02 0.00 -0.32 -0.55 8.47 7.63 2wwbH1 GLN 237 HA -0.01 0.16 0.51 -0.75 4.36 4.27 2wwbH1 GLN 237 HB2 -0.02 -0.02 0.07 -0.04 2.15 2.14 2wwbH1 GLN 237 HB3 -0.05 0.05 -0.10 -0.04 2.02 1.88 2wwbH1 GLN 237 HG2 -0.02 0.07 -0.05 -0.04 2.40 2.36 2wwbH1 GLN 237 HG3 -0.01 -0.10 -0.08 -0.04 2.39 2.16 2wwbH1 GLN 237 HE21 -0.02 0.01 0.07 -0.04 6.97 6.99 2wwbH1 GLN 237 HE22 -0.03 0.05 -0.02 -0.04 7.69 7.65 2wwbH1 LEU 238 H 0.01 0.15 -0.13 -0.55 8.37 7.85 2wwbH1 LEU 238 HA -0.04 0.11 0.25 -0.75 4.35 3.91 2wwbH1 LEU 238 HB2 0.02 -0.08 0.00 -0.04 1.64 1.54 2wwbH1 LEU 238 HB3 0.01 0.03 -0.12 -0.04 1.64 1.52 2wwbH1 LEU 238 HG 0.01 0.05 -0.09 -0.04 1.64 1.57 2wwbH1 LEU 238 HD13 -0.00 0.00 -0.16 -0.04 0.93 0.73 2wwbH1 LEU 238 HD23 0.09 0.03 -0.30 -0.04 0.89 0.67 2wwbH1 ALA 239 H -0.02 0.39 -0.46 -0.55 8.40 7.77 2wwbH1 ALA 239 HA -0.05 0.18 0.32 -0.75 4.34 4.03 2wwbH1 ALA 239 HB3 -0.09 -0.02 -0.14 -0.04 1.41 1.11 2wwbH1 PRO 240 HA -0.09 -0.06 0.54 -0.51 4.44 4.32 2wwbH1 PRO 240 HB2 -0.07 -0.00 -0.02 -0.04 2.28 2.14 2wwbH1 PRO 240 HB3 0.00 0.06 0.11 -0.04 2.02 2.15 2wwbH1 PRO 240 HG2 -0.04 -0.00 0.03 -0.04 2.03 1.98 2wwbH1 PRO 240 HG3 -0.02 0.05 0.03 -0.04 2.03 2.05 2wwbH1 PRO 240 HD2 -0.04 0.10 -0.09 -0.04 3.68 3.61 2wwbH1 PRO 240 HD3 -0.03 0.21 -0.36 -0.04 3.65 3.43 2wwbH1 GLY 241 H -1.11 0.11 0.20 -0.55 8.43 7.09 2wwbH1 GLY 241 HA2 -0.78 0.00 0.32 -0.51 4.01 3.05 2wwbH1 GLY 241 HA3 -0.58 0.18 0.62 -0.51 4.01 3.72 2wwbH1 ALA 242 H -0.84 0.47 -0.36 -0.55 8.40 7.11 2wwbH1 ALA 242 HA -0.47 0.10 0.19 -0.75 4.34 3.40 2wwbH1 ALA 242 HB3 -0.62 0.02 -0.01 -0.04 1.41 0.76 2wwbH1 HIS 243 H -0.85 0.23 -0.48 -0.55 8.41 6.77 2wwbH1 HIS 243 HA -0.05 0.09 0.79 -0.75 4.63 4.71 2wwbH1 HIS 243 HB2 -0.07 0.09 0.09 -0.04 3.26 3.33 2wwbH1 HIS 243 HB3 -0.04 -0.04 0.01 -0.04 3.20 3.08 2wwbH1 HIS 243 HD2 -0.11 0.06 0.00 -0.04 6.97 6.88 2wwbH1 HIS 243 HE1 -0.10 -0.03 0.01 -0.04 7.75 7.58 2wwbH1 LEU 244 H -0.02 0.17 -0.25 -0.55 8.37 7.72 2wwbH1 LEU 244 HA -0.03 -0.02 0.16 -0.75 4.35 3.71 2wwbH1 LEU 244 HB2 0.01 0.03 -0.04 -0.04 1.64 1.61 2wwbH1 LEU 244 HB3 -0.00 -0.02 0.00 -0.04 1.64 1.58 2wwbH1 LEU 244 HG 0.03 0.04 -0.14 -0.04 1.64 1.53 2wwbH1 LEU 244 HD13 0.02 -0.02 -0.13 -0.04 0.93 0.76 2wwbH1 LEU 244 HD23 0.03 -0.01 0.02 -0.04 0.89 0.89 2wwbH1 GLY 245 H 0.03 0.10 0.10 -0.55 8.43 8.10 2wwbH1 GLY 245 HA2 0.06 0.07 0.25 -0.51 4.01 3.88 2wwbH1 GLY 245 HA3 0.06 0.05 0.49 -0.51 4.01 4.09 2wwbH1 ARG 246 H 0.06 0.03 0.09 -0.55 8.46 8.09 2wwbH1 ARG 246 HA 0.33 0.10 0.57 -0.75 4.34 4.58 2wwbH1 ARG 246 HB2 0.06 -0.02 0.07 -0.04 1.90 1.97 2wwbH1 ARG 246 HB3 0.04 0.01 -0.04 -0.04 1.80 1.77 2wwbH1 ARG 246 HG2 0.14 0.06 0.08 -0.04 1.67 1.92 2wwbH1 ARG 246 HG3 0.22 -0.04 0.02 -0.04 1.67 1.83 2wwbH1 ARG 246 HD2 -0.00 0.04 -0.14 -0.04 3.22 3.08 2wwbH1 ARG 246 HD3 -0.05 -0.09 -0.06 -0.04 3.22 2.99 2wwbH1 PHE 247 H -0.10 0.18 0.12 -0.55 8.34 7.98 2wwbH1 PHE 247 HA -0.15 0.06 0.63 -0.75 4.62 4.40 2wwbH1 PHE 247 HB2 -1.01 0.04 0.04 -0.04 3.15 2.19 2wwbH1 PHE 247 HB3 -0.56 0.03 0.08 -0.04 3.06 2.56 2wwbH1 PHE 247 HD2 -0.18 0.02 -0.03 -0.04 7.28 7.05 2wwbH1 PHE 247 HE2 -0.06 -0.06 0.00 -0.04 7.38 7.23 2wwbH1 PHE 247 HZ -0.05 0.05 -0.03 -0.04 7.32 7.25 2wwbH1 VAL 248 H 0.10 0.25 0.23 -0.55 8.24 8.27 2wwbH1 VAL 248 HA -0.29 0.11 0.96 -0.75 4.13 4.15 2wwbH1 VAL 248 HB 0.01 0.03 0.05 -0.04 2.12 2.16 2wwbH1 VAL 248 HG13 -0.87 -0.00 -0.11 -0.04 0.97 -0.06 2wwbH1 VAL 248 HG23 -0.06 0.04 -0.25 -0.04 0.95 0.65 2wwbH1 ILE 249 H -0.47 0.78 0.42 -0.55 8.25 8.44 2wwbH1 ILE 249 HA -0.13 0.09 0.78 -0.75 4.18 4.17 2wwbH1 ILE 249 HB -0.26 0.00 0.07 -0.04 1.89 1.66 2wwbH1 ILE 249 HG12 -0.41 0.05 -0.16 -0.04 1.49 0.92 2wwbH1 ILE 249 HG13 -0.53 -0.03 -0.31 -0.04 1.21 0.29 2wwbH1 ILE 249 HG23 -0.10 0.00 -0.08 -0.04 0.93 0.72 2wwbH1 ILE 249 HD13 -0.35 -0.02 -0.13 -0.04 0.88 0.34 2wwbH1 TRP 250 H 0.14 0.62 0.22 -0.55 7.97 8.40 2wwbH1 TRP 250 HA 0.05 0.10 0.93 -0.75 4.62 4.94 2wwbH1 TRP 250 HB2 0.07 0.06 0.05 -0.04 3.23 3.36 2wwbH1 TRP 250 HB3 0.09 -0.10 0.20 -0.04 3.23 3.38 2wwbH1 TRP 250 HD1 0.13 0.21 -0.34 -0.04 7.22 7.18 2wwbH1 TRP 250 HE1 0.19 0.08 -0.16 -0.04 10.20 10.27 2wwbH1 TRP 250 HE3 0.13 -0.05 -0.03 -0.04 7.59 7.59 2wwbH1 TRP 250 HZ2 -0.04 0.04 -0.08 -0.04 7.44 7.32 2wwbH1 TRP 250 HZ3 0.11 -0.04 -0.12 -0.04 7.13 7.05 2wwbH1 TRP 250 HH2 0.05 -0.02 -0.10 -0.04 7.19 7.08 2wwbH1 THR 251 H 0.37 0.29 0.32 -0.55 8.28 8.72 2wwbH1 THR 251 HA 0.01 0.00 0.83 -0.75 4.39 4.48 2wwbH1 THR 251 HB 0.08 -0.06 0.16 -0.04 4.32 4.45 2wwbH1 THR 251 HG23 -0.72 -0.01 -0.13 -0.04 1.22 0.31 2wwbH1 GLU 252 H -0.04 0.34 0.26 -0.55 8.60 8.61 2wwbH1 GLU 252 HA 0.07 0.11 0.71 -0.75 4.29 4.42 2wwbH1 GLU 252 HB2 -0.01 0.04 0.20 -0.04 2.09 2.28 2wwbH1 GLU 252 HB3 0.04 -0.02 0.11 -0.04 1.99 2.08 2wwbH1 GLU 252 HG2 0.02 0.10 0.06 -0.04 2.34 2.48 2wwbH1 GLU 252 HG3 0.01 0.02 0.06 -0.04 2.34 2.39 2wwbH1 ALA 253 H 0.10 0.16 0.16 -0.55 8.40 8.27 2wwbH1 ALA 253 HA 0.10 0.04 0.36 -0.75 4.34 4.08 2wwbH1 ALA 253 HB3 0.23 0.05 0.13 -0.04 1.41 1.78 2wwbH1 ALA 254 H 0.15 0.21 -0.56 -0.55 8.40 7.65 2wwbH1 ALA 254 HA 0.11 0.06 0.18 -0.75 4.34 3.95 2wwbH1 ALA 254 HB3 0.16 0.06 0.02 -0.04 1.41 1.61 2wwbH1 PHE 255 H 0.11 0.02 -0.11 -0.55 8.34 7.81 2wwbH1 PHE 255 HA -0.16 0.14 0.39 -0.75 4.62 4.23 2wwbH1 PHE 255 HB2 -0.19 0.21 0.07 -0.04 3.15 3.20 2wwbH1 PHE 255 HB3 -0.09 -0.19 0.06 -0.04 3.06 2.81 2wwbH1 PHE 255 HD2 -0.11 -0.09 -0.11 -0.04 7.28 6.92 2wwbH1 PHE 255 HE2 -0.06 -0.05 -0.10 -0.04 7.38 7.13 2wwbH1 PHE 255 HZ -0.04 0.01 -0.09 -0.04 7.32 7.16 2wwbH1 THR 256 H -0.08 0.05 -0.18 -0.55 8.28 7.52 2wwbH1 THR 256 HA -0.76 0.09 0.28 -0.75 4.39 3.26 2wwbH1 THR 256 HB -0.08 -0.02 0.06 -0.04 4.32 4.24 2wwbH1 THR 256 HG23 -0.00 -0.01 0.03 -0.04 1.22 1.19 2wwbH1 LYS 257 H -0.09 0.28 -0.20 -0.55 8.42 7.86 2wwbH1 LYS 257 HA -0.06 0.06 0.45 -0.75 4.32 4.02 2wwbH1 LYS 257 HB2 -0.01 -0.00 0.06 -0.04 1.87 1.87 2wwbH1 LYS 257 HB3 -0.00 0.04 0.01 -0.04 1.79 1.80 2wwbH1 LYS 257 HG2 -0.00 0.03 -0.12 -0.04 1.46 1.33 2wwbH1 LYS 257 HG3 -0.02 0.02 0.04 -0.04 1.46 1.46 2wwbH1 LYS 257 HD2 -0.02 -0.06 -0.08 -0.04 1.69 1.48 2wwbH1 LYS 257 HD3 -0.01 -0.10 -0.15 -0.04 1.68 1.38 2wwbH1 LYS 257 HE2 -0.02 0.00 -0.02 -0.04 2.99 2.91 2wwbH1 LYS 257 HE3 -0.04 -0.03 -0.08 -0.04 2.99 2.80 2wwbH1 LEU 258 H -0.11 0.34 -0.22 -0.55 8.37 7.84 2wwbH1 LEU 258 HA -0.02 0.08 0.46 -0.75 4.35 4.11 2wwbH1 LEU 258 HB2 -0.01 0.02 0.10 -0.04 1.64 1.71 2wwbH1 LEU 258 HB3 -0.10 0.06 0.13 -0.04 1.64 1.70 2wwbH1 LEU 258 HG 0.00 -0.04 -0.18 -0.04 1.64 1.38 2wwbH1 LEU 258 HD13 0.05 0.01 -0.00 -0.04 0.93 0.95 2wwbH1 LEU 258 HD23 0.08 -0.02 -0.07 -0.04 0.89 0.84 2wwbH1 ASP 259 H -0.30 0.23 -0.29 -0.55 8.40 7.49 2wwbH1 ASP 259 HA -0.13 -0.07 0.23 -0.75 4.63 3.91 2wwbH1 ASP 259 HB2 -0.81 0.11 0.12 -0.04 2.71 2.08 2wwbH1 ASP 259 HB3 -0.32 0.04 0.01 -0.04 2.70 2.40 2wwbH1 GLN 260 H -0.11 0.27 -0.27 -0.55 8.47 7.82 2wwbH1 GLN 260 HA -0.03 0.05 0.61 -0.75 4.36 4.24 2wwbH1 GLN 260 HB2 -0.07 0.03 0.09 -0.04 2.15 2.16 2wwbH1 GLN 260 HB3 -0.03 0.01 0.02 -0.04 2.02 1.98 2wwbH1 GLN 260 HG2 -0.04 -0.02 0.01 -0.04 2.40 2.31 2wwbH1 GLN 260 HG3 -0.03 -0.06 -0.01 -0.04 2.39 2.26 2wwbH1 GLN 260 HE21 0.02 0.12 0.06 -0.04 6.97 7.13 2wwbH1 GLN 260 HE22 -0.01 -0.02 0.10 -0.04 7.69 7.72 2wwbH1 VAL 261 H 0.05 0.34 0.27 -0.55 8.24 8.35 2wwbH1 VAL 261 HA 0.06 0.12 0.67 -0.75 4.13 4.23 2wwbH1 VAL 261 HB 0.04 -0.17 -0.04 -0.04 2.12 1.91 2wwbH1 VAL 261 HG13 0.01 0.05 -0.24 -0.04 0.97 0.75 2wwbH1 VAL 261 HG23 0.04 0.04 -0.10 -0.04 0.95 0.90 2wwbH1 TRP 262 H 0.11 0.12 -0.08 -0.55 7.97 7.58 2wwbH1 TRP 262 HA -0.02 0.06 -0.04 -0.75 4.62 3.86 2wwbH1 TRP 262 HB2 -0.02 0.18 0.42 -0.04 3.23 3.78 2wwbH1 TRP 262 HB3 -0.02 -0.07 0.08 -0.04 3.23 3.18 2wwbH1 TRP 262 HD1 -0.01 0.01 0.09 -0.04 7.22 7.26 2wwbH1 TRP 262 HE1 -0.01 -0.05 0.02 -0.04 10.20 10.12 2wwbH1 TRP 262 HE3 -0.02 -0.01 0.01 -0.04 7.59 7.53 2wwbH1 TRP 262 HZ2 -0.01 -0.02 -0.01 -0.04 7.44 7.36 2wwbH1 TRP 262 HZ3 -0.01 -0.02 -0.00 -0.04 7.13 7.05 2wwbH1 TRP 262 HH2 -0.01 -0.02 -0.01 -0.04 7.19 7.11 2wwbH1 GLY 263 H -0.46 0.06 0.12 -0.55 8.43 7.61 2wwbH1 GLY 263 HA2 -0.28 0.08 0.29 -0.51 4.01 3.58 2wwbH1 GLY 263 HA3 -0.12 0.02 0.30 -0.51 4.01 3.69 2wwbH1 SER 264 H -0.07 0.20 0.01 -0.55 8.46 8.06 2wwbH1 SER 264 HA 0.06 0.07 0.27 -0.75 4.49 4.14 2wwbH1 SER 264 HB2 0.04 -0.01 -0.01 -0.04 3.95 3.92 2wwbH1 SER 264 HB3 0.09 0.16 0.31 -0.04 3.93 4.44 2wwbH1 GLU 265 H 0.02 0.29 0.01 -0.55 8.60 8.38 2wwbH1 GLU 265 HA -0.03 0.02 0.31 -0.75 4.29 3.85 2wwbH1 GLU 265 HB2 -0.14 0.06 0.04 -0.04 2.09 2.01 2wwbH1 GLU 265 HB3 -0.06 0.04 -0.05 -0.04 1.99 1.88 2wwbH1 GLU 265 HG2 -0.41 -0.03 -0.13 -0.04 2.34 1.74 2wwbH1 GLU 265 HG3 -0.06 0.05 0.02 -0.04 2.34 2.32 2wwbH1 THR 266 H 0.06 0.31 0.19 -0.55 8.28 8.29 2wwbH1 THR 266 HA 0.05 0.17 0.69 -0.75 4.39 4.54 2wwbH1 THR 266 HB 0.04 0.01 -0.32 -0.04 4.32 4.01 2wwbH1 THR 266 HG23 0.05 0.02 -0.14 -0.04 1.22 1.12 2wwbH1 VAL 267 H 0.05 0.10 0.12 -0.55 8.24 7.97 2wwbH1 VAL 267 HA 0.07 0.11 0.39 -0.75 4.13 3.95 2wwbH1 VAL 267 HB 0.07 0.06 0.01 -0.04 2.12 2.21 2wwbH1 VAL 267 HG13 0.05 -0.03 0.03 -0.04 0.97 0.97 2wwbH1 VAL 267 HG23 0.05 0.06 -0.15 -0.04 0.95 0.87 2wwbH1 ALA 268 H 0.06 0.44 0.29 -0.55 8.40 8.64 2wwbH1 ALA 268 HA 0.04 0.07 0.33 -0.75 4.34 4.03 2wwbH1 ALA 268 HB3 0.04 0.02 0.03 -0.04 1.41 1.46 2wwbH1 SER 269 H 0.02 0.36 0.03 -0.55 8.46 8.33 2wwbH1 SER 269 HA 0.02 0.17 0.43 -0.75 4.49 4.36 2wwbH1 SER 269 HB2 0.03 0.09 -0.22 -0.04 3.95 3.80 2wwbH1 SER 269 HB3 0.02 0.01 -0.04 -0.04 3.93 3.88