============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 55 rings ring int. center anis. iso. TYR 9 0.840 40.830 78.685 33.545 -99.200 -91.000 TYR 10 0.840 41.410 85.191 36.997 -99.200 -91.000 PHE 20 1.000 16.111 89.909 28.648 -99.200 -91.000 TYR 24 0.840 18.952 84.805 29.543 -99.200 -91.000 TRP 28 1.040 6.775 86.763 36.849 -99.200 -91.000 TRP6 28 1.020 8.460 85.154 37.041 -99.200 -91.000 HIS 32 0.900 6.136 96.069 37.750 -99.200 -91.000 TRP 43 1.040 9.860 97.888 38.404 -99.200 -91.000 TRP6 43 1.020 10.460 98.243 36.142 -99.200 -91.000 PHE 52 1.000 16.276 87.096 33.506 -99.200 -91.000 TYR 58 0.840 20.964 76.856 27.089 -99.200 -91.000 TYR 62 0.840 30.636 80.389 32.853 -99.200 -91.000 PHE 63 1.000 23.590 77.348 31.381 -99.200 -91.000 TYR 73 0.840 13.107 96.769 55.387 -99.200 -91.000 PHE 81 1.000 21.829 83.674 35.786 -99.200 -91.000 TYR 82 0.840 14.927 80.400 38.856 -99.200 -91.000 TYR 89 0.840 9.894 66.924 33.454 -99.200 -91.000 HIS 93 0.900 10.840 72.161 40.692 -99.200 -91.000 PHE 100 1.000 22.671 87.487 44.193 -99.200 -91.000 TYR 109 0.840 21.114 92.339 48.995 -99.200 -91.000 PHE 116 1.000 13.965 73.148 45.239 -99.200 -91.000 HIS 128 0.900 25.972 86.978 55.684 -99.200 -91.000 TRP 130 1.040 34.833 88.468 48.098 -99.200 -91.000 TRP6 130 1.020 33.726 86.399 47.846 -99.200 -91.000 PHE 131 1.000 31.018 90.774 46.008 -99.200 -91.000 TYR 137 0.840 25.444 96.180 36.640 -99.200 -91.000 HIS 138 0.900 31.070 92.723 42.939 -99.200 -91.000 TYR 140 0.840 26.742 87.649 41.873 -99.200 -91.000 TYR 143 0.840 31.479 73.539 34.438 -99.200 -91.000 TRP 144 1.040 23.472 70.774 35.037 -99.200 -91.000 TRP6 144 1.020 21.921 71.012 33.279 -99.200 -91.000 PHE 151 1.000 25.580 76.451 42.846 -99.200 -91.000 PHE 152 1.000 33.229 78.808 38.701 -99.200 -91.000 TYR 161 0.840 24.422 68.496 44.592 -99.200 -91.000 PHE 169 1.000 24.918 66.290 38.817 -99.200 -91.000 TRP 175 1.040 13.108 75.407 29.718 -99.200 -91.000 TRP6 175 1.020 12.721 76.032 27.493 -99.200 -91.000 TYR 177 0.840 12.771 79.358 34.187 -99.200 -91.000 TRP 181 1.040 11.196 85.133 43.988 -99.200 -91.000 TRP6 181 1.020 10.416 83.749 45.743 -99.200 -91.000 TRP 186 1.040 11.484 81.509 51.646 -99.200 -91.000 TRP6 186 1.020 13.680 81.456 50.722 -99.200 -91.000 TYR 193 0.840 14.413 92.186 60.996 -99.200 -91.000 TYR 197 0.840 5.693 95.134 48.611 -99.200 -91.000 TYR 199 0.840 12.360 101.337 53.442 -99.200 -91.000 PHE 202 1.000 11.344 96.344 47.851 -99.200 -91.000 TYR 206 0.840 19.062 89.723 36.941 -99.200 -91.000 PHE 209 1.000 21.640 88.942 30.762 -99.200 -91.000 TYR 230 0.840 45.798 72.172 36.287 -99.200 -91.000 TRP 243 1.040 40.030 83.393 52.377 -99.200 -91.000 TRP6 243 1.020 38.386 84.987 51.787 -99.200 -91.000 TYR 248 0.840 33.517 86.681 53.677 -99.200 -91.000 TYR 251 0.840 21.436 75.819 56.717 -99.200 -91.000 TYR 253 0.840 22.566 69.992 51.699 -99.200 -91.000 HIS 261 0.900 22.453 65.723 58.031 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2uwbB1 VAL 0 HA 0.18 0.15 0.28 -0.75 4.13 3.98 2uwbB1 VAL 0 HB 0.20 -0.03 -0.01 -0.04 2.12 2.24 2uwbB1 VAL 0 HG13 0.32 0.03 -0.07 -0.04 0.97 1.20 2uwbB1 VAL 0 HG23 0.12 -0.04 -0.01 -0.04 0.95 0.99 2uwbB1 GLN 1 HA 0.14 -0.18 0.59 -0.75 4.36 4.16 2uwbB1 GLN 1 HB2 0.41 -0.07 0.11 -0.04 2.15 2.56 2uwbB1 GLN 1 HB3 0.16 0.16 0.06 -0.04 2.02 2.36 2uwbB1 GLN 1 HG2 0.13 -0.06 0.04 -0.04 2.40 2.47 2uwbB1 GLN 1 HG3 0.11 -0.03 0.03 -0.04 2.39 2.46 2uwbB1 GLN 1 HE21 0.09 -0.04 0.02 -0.04 6.97 7.00 2uwbB1 GLN 1 HE22 0.09 -0.04 0.00 -0.04 7.69 7.71 2uwbB1 GLY 2 H 0.04 -0.03 0.21 -0.55 8.43 8.11 2uwbB1 GLY 2 HA2 -0.09 0.12 0.79 -0.51 4.01 4.32 2uwbB1 GLY 2 HA3 -0.08 -0.06 0.37 -0.51 4.01 3.72 2uwbB1 PRO 3 HA -2.89 0.11 0.41 -0.51 4.44 1.56 2uwbB1 PRO 3 HB2 -0.61 0.15 0.07 -0.04 2.28 1.86 2uwbB1 PRO 3 HB3 -0.91 0.01 0.11 -0.04 2.02 1.19 2uwbB1 PRO 3 HG2 -0.46 0.01 -0.00 -0.04 2.03 1.55 2uwbB1 PRO 3 HG3 -1.06 0.01 0.07 -0.04 2.03 1.00 2uwbB1 PRO 3 HD2 -0.66 0.02 0.19 -0.04 3.68 3.18 2uwbB1 PRO 3 HD3 -2.14 0.12 0.17 -0.04 3.65 1.76 2uwbB1 PRO 4 HA -0.26 0.04 0.59 -0.51 4.44 4.29 2uwbB1 PRO 4 HB2 -0.14 0.07 -0.03 -0.04 2.28 2.14 2uwbB1 PRO 4 HB3 -0.20 -0.01 0.10 -0.04 2.02 1.88 2uwbB1 PRO 4 HG2 -0.19 0.01 -0.07 -0.04 2.03 1.73 2uwbB1 PRO 4 HG3 -0.17 0.02 -0.02 -0.04 2.03 1.82 2uwbB1 PRO 4 HD2 -0.81 0.09 0.25 -0.04 3.68 3.17 2uwbB1 PRO 4 HD3 -1.19 0.15 0.16 -0.04 3.65 2.73 2uwbB1 SER 5 H -0.09 0.05 0.13 -0.55 8.46 8.00 2uwbB1 SER 5 HA -0.00 0.17 0.43 -0.75 4.49 4.33 2uwbB1 SER 5 HB2 0.03 0.05 0.13 -0.04 3.95 4.12 2uwbB1 SER 5 HB3 0.01 -0.03 0.11 -0.04 3.93 3.98 2uwbB1 PRO 6 HA -0.03 0.20 0.50 -0.51 4.44 4.59 2uwbB1 PRO 6 HB2 -0.03 -0.03 0.15 -0.04 2.28 2.33 2uwbB1 PRO 6 HB3 0.02 0.07 0.22 -0.04 2.02 2.29 2uwbB1 PRO 6 HG2 -0.28 0.01 0.08 -0.04 2.03 1.80 2uwbB1 PRO 6 HG3 0.04 0.17 -0.04 -0.04 2.03 2.16 2uwbB1 PRO 6 HD2 0.10 -0.01 0.21 -0.04 3.68 3.94 2uwbB1 PRO 6 HD3 0.01 0.30 0.18 -0.04 3.65 4.10 2uwbB1 GLY 7 H -0.11 0.13 -0.19 -0.55 8.43 7.72 2uwbB1 GLY 7 HA2 0.01 0.01 0.22 -0.51 4.01 3.73 2uwbB1 GLY 7 HA3 -0.04 0.04 0.22 -0.51 4.01 3.73 2uwbB1 TYR 8 H -0.55 0.27 -0.41 -0.55 8.29 7.04 2uwbB1 TYR 8 HA -0.31 0.08 0.52 -0.75 4.56 4.10 2uwbB1 TYR 8 HB2 -0.23 0.03 -0.27 -0.04 3.06 2.55 2uwbB1 TYR 8 HB3 -0.23 0.05 -0.06 -0.04 2.98 2.71 2uwbB1 TYR 8 HD2 -0.17 0.10 -0.21 -0.04 7.15 6.83 2uwbB1 TYR 8 HE2 -0.14 0.06 -0.33 -0.04 6.85 6.40 2uwbB1 TYR 9 H -0.77 0.18 -0.12 -0.55 8.29 7.03 2uwbB1 TYR 9 HA -0.12 0.25 0.81 -0.75 4.56 4.74 2uwbB1 TYR 9 HB2 -0.21 0.01 0.06 -0.04 3.06 2.88 2uwbB1 TYR 9 HB3 -0.13 -0.03 -0.00 -0.04 2.98 2.78 2uwbB1 TYR 9 HD2 -0.10 0.03 -0.14 -0.04 7.15 6.91 2uwbB1 TYR 9 HE2 -0.03 0.07 -0.14 -0.04 6.85 6.71 2uwbB1 PRO 10 HA -0.27 0.13 0.31 -0.51 4.44 4.10 2uwbB1 PRO 10 HB2 -0.42 -0.04 -0.07 -0.04 2.28 1.71 2uwbB1 PRO 10 HB3 -0.41 0.15 0.01 -0.04 2.02 1.74 2uwbB1 PRO 10 HG2 -0.65 0.06 -0.01 -0.04 2.03 1.38 2uwbB1 PRO 10 HG3 -0.02 0.11 -0.07 -0.04 2.03 2.01 2uwbB1 PRO 10 HD2 -0.18 0.11 0.11 -0.04 3.68 3.68 2uwbB1 PRO 10 HD3 -0.07 0.16 -0.48 -0.04 3.65 3.22 2uwbB1 SER 11 H -0.08 0.10 -0.32 -0.55 8.46 7.61 2uwbB1 SER 11 HA -0.02 0.08 0.20 -0.75 4.49 4.01 2uwbB1 SER 11 HB2 0.06 0.06 -0.05 -0.04 3.95 3.98 2uwbB1 SER 11 HB3 0.10 -0.06 -0.06 -0.04 3.93 3.87 2uwbB1 SER 12 H -0.08 0.36 -0.44 -0.55 8.46 7.76 2uwbB1 SER 12 HA -0.06 0.09 0.37 -0.75 4.49 4.14 2uwbB1 SER 12 HB2 -0.08 -0.02 0.06 -0.04 3.95 3.86 2uwbB1 SER 12 HB3 -0.06 -0.08 0.01 -0.04 3.93 3.76 2uwbB1 GLN 13 H -0.15 0.42 -0.40 -0.55 8.47 7.80 2uwbB1 GLN 13 HA -0.08 0.13 0.65 -0.75 4.36 4.30 2uwbB1 GLN 13 HB2 -0.17 0.16 0.06 -0.04 2.15 2.15 2uwbB1 GLN 13 HB3 -0.10 -0.05 0.10 -0.04 2.02 1.93 2uwbB1 GLN 13 HG2 -0.12 -0.02 -0.10 -0.04 2.40 2.13 2uwbB1 GLN 13 HG3 -0.18 -0.06 -0.26 -0.04 2.39 1.86 2uwbB1 GLN 13 HE21 -1.13 -0.05 -0.19 -0.04 6.97 5.56 2uwbB1 GLN 13 HE22 -0.39 -0.01 -0.14 -0.04 7.69 7.11 2uwbB1 ILE 14 H -0.07 0.34 -0.36 -0.55 8.25 7.61 2uwbB1 ILE 14 HA -0.03 0.08 0.83 -0.75 4.18 4.31 2uwbB1 ILE 14 HB -0.03 0.03 -0.05 -0.04 1.89 1.80 2uwbB1 ILE 14 HG12 -0.07 -0.02 -0.07 -0.04 1.49 1.28 2uwbB1 ILE 14 HG13 -0.15 0.01 -0.61 -0.04 1.21 0.42 2uwbB1 ILE 14 HG23 0.08 0.02 -0.21 -0.04 0.93 0.79 2uwbB1 ILE 14 HD13 -0.43 0.01 -0.15 -0.04 0.88 0.26 2uwbB1 THR 15 H 0.01 0.10 0.11 -0.55 8.28 7.95 2uwbB1 THR 15 HA 0.01 0.01 0.42 -0.75 4.39 4.08 2uwbB1 THR 15 HB 0.04 -0.02 0.10 -0.04 4.32 4.40 2uwbB1 THR 15 HG23 0.03 0.02 -0.11 -0.04 1.22 1.12 2uwbB1 SER 16 H 0.02 0.07 0.17 -0.55 8.46 8.18 2uwbB1 SER 16 HA 0.08 0.27 0.57 -0.75 4.49 4.66 2uwbB1 SER 16 HB2 0.01 -0.05 0.15 -0.04 3.95 4.02 2uwbB1 SER 16 HB3 0.02 -0.10 0.01 -0.04 3.93 3.82 2uwbB1 LEU 17 H 0.19 0.65 0.18 -0.55 8.37 8.84 2uwbB1 LEU 17 HA 0.11 0.12 0.86 -0.75 4.35 4.69 2uwbB1 LEU 17 HB2 0.27 -0.05 -0.06 -0.04 1.64 1.76 2uwbB1 LEU 17 HB3 0.14 -0.03 0.03 -0.04 1.64 1.73 2uwbB1 LEU 17 HG 0.15 0.26 -0.07 -0.04 1.64 1.94 2uwbB1 LEU 17 HD13 0.12 -0.02 -0.12 -0.04 0.93 0.87 2uwbB1 LEU 17 HD23 0.08 -0.00 -0.18 -0.04 0.89 0.74 2uwbB1 GLY 18 H 0.12 0.14 0.16 -0.55 8.43 8.30 2uwbB1 GLY 18 HA2 0.25 0.21 0.85 -0.51 4.01 4.81 2uwbB1 GLY 18 HA3 0.14 -0.01 0.37 -0.51 4.01 3.99 2uwbB1 PHE 19 H 0.34 0.56 0.29 -0.55 8.34 8.97 2uwbB1 PHE 19 HA -0.59 0.07 0.31 -0.75 4.62 3.66 2uwbB1 PHE 19 HB2 -0.02 0.14 0.06 -0.04 3.15 3.29 2uwbB1 PHE 19 HB3 -0.04 -0.12 0.05 -0.04 3.06 2.90 2uwbB1 PHE 19 HD2 -0.49 -0.00 -0.15 -0.04 7.28 6.60 2uwbB1 PHE 19 HE2 -0.64 -0.02 -0.20 -0.04 7.38 6.48 2uwbB1 PHE 19 HZ -0.08 -0.03 -0.45 -0.04 7.32 6.72 2uwbB1 ASP 20 H 0.15 0.02 -0.19 -0.55 8.40 7.84 2uwbB1 ASP 20 HA -0.12 0.28 0.35 -0.75 4.63 4.38 2uwbB1 ASP 20 HB2 0.06 -0.04 -0.03 -0.04 2.71 2.66 2uwbB1 ASP 20 HB3 0.03 0.06 0.07 -0.04 2.70 2.82 2uwbB1 GLN 21 H 0.00 0.36 -0.40 -0.55 8.47 7.88 2uwbB1 GLN 21 HA -0.02 0.09 0.63 -0.75 4.36 4.31 2uwbB1 GLN 21 HB2 0.05 0.13 0.07 -0.04 2.15 2.35 2uwbB1 GLN 21 HB3 0.02 0.01 0.08 -0.04 2.02 2.09 2uwbB1 GLN 21 HG2 0.03 0.03 0.03 -0.04 2.40 2.45 2uwbB1 GLN 21 HG3 0.04 -0.13 -0.00 -0.04 2.39 2.26 2uwbB1 GLN 21 HE21 0.04 0.04 0.04 -0.04 6.97 7.05 2uwbB1 GLN 21 HE22 0.03 0.03 0.04 -0.04 7.69 7.75 2uwbB1 GLY 22 H -0.17 0.37 -0.11 -0.55 8.43 7.97 2uwbB1 GLY 22 HA2 -0.19 0.15 0.91 -0.51 4.01 4.37 2uwbB1 GLY 22 HA3 -0.35 -0.02 0.24 -0.51 4.01 3.37 2uwbB1 TYR 23 H -0.39 0.40 0.22 -0.55 8.29 7.96 2uwbB1 TYR 23 HA -0.24 0.15 0.98 -0.75 4.56 4.68 2uwbB1 TYR 23 HB2 -1.84 -0.01 -0.09 -0.04 3.06 1.08 2uwbB1 TYR 23 HB3 -0.52 0.01 -0.13 -0.04 2.98 2.30 2uwbB1 TYR 23 HD2 -0.32 0.03 -0.32 -0.04 7.15 6.50 2uwbB1 TYR 23 HE2 0.05 -0.01 -0.19 -0.04 6.85 6.66 2uwbB1 THR 24 H -0.04 0.68 0.27 -0.55 8.28 8.64 2uwbB1 THR 24 HA 0.05 0.07 0.38 -0.75 4.39 4.13 2uwbB1 THR 24 HB 0.05 -0.07 0.17 -0.04 4.32 4.42 2uwbB1 THR 24 HG23 -0.04 0.00 -0.12 -0.04 1.22 1.02 2uwbB1 ASN 25 H 0.18 0.10 0.10 -0.55 8.53 8.36 2uwbB1 ASN 25 HA 0.16 0.04 0.55 -0.75 4.76 4.75 2uwbB1 ASN 25 HB2 0.04 -0.00 0.07 -0.04 2.88 2.95 2uwbB1 ASN 25 HB3 0.04 -0.01 0.04 -0.04 2.79 2.82 2uwbB1 ASN 25 HD21 -0.19 0.34 -0.27 -0.04 7.03 6.86 2uwbB1 ASN 25 HD22 -0.10 -0.06 -0.07 -0.04 7.74 7.48 2uwbB1 LEU 26 H -0.03 0.66 0.56 -0.55 8.37 9.01 2uwbB1 LEU 26 HA 0.06 0.22 0.97 -0.75 4.35 4.85 2uwbB1 LEU 26 HB2 0.08 -0.00 -0.16 -0.04 1.64 1.51 2uwbB1 LEU 26 HB3 0.21 -0.02 -0.16 -0.04 1.64 1.63 2uwbB1 LEU 26 HG 0.36 -0.02 -0.29 -0.04 1.64 1.64 2uwbB1 LEU 26 HD13 0.00 0.01 -0.00 -0.04 0.93 0.90 2uwbB1 LEU 26 HD23 0.39 -0.01 -0.16 -0.04 0.89 1.07 2uwbB1 TRP 27 H -0.16 0.43 0.33 -0.55 7.97 8.03 2uwbB1 TRP 27 HA -0.03 0.15 0.52 -0.75 4.62 4.50 2uwbB1 TRP 27 HB2 -0.04 -0.02 0.14 -0.04 3.23 3.26 2uwbB1 TRP 27 HB3 -0.04 0.08 -0.14 -0.04 3.23 3.09 2uwbB1 TRP 27 HD1 -0.03 0.05 -0.24 -0.04 7.22 6.97 2uwbB1 TRP 27 HE1 0.04 -0.04 -0.27 -0.04 10.20 9.90 2uwbB1 TRP 27 HE3 -0.02 -0.00 -0.23 -0.04 7.59 7.30 2uwbB1 TRP 27 HZ2 -0.01 0.01 -0.19 -0.04 7.44 7.22 2uwbB1 TRP 27 HZ3 -0.00 0.03 -0.15 -0.04 7.13 6.97 2uwbB1 TRP 27 HH2 -0.05 -0.01 -0.16 -0.04 7.19 6.94 2uwbB1 GLY 28 H 0.18 0.14 0.15 -0.55 8.43 8.35 2uwbB1 GLY 28 HA2 -0.09 0.01 0.40 -0.51 4.01 3.82 2uwbB1 GLY 28 HA3 -0.11 0.33 0.63 -0.51 4.01 4.34 2uwbB1 PRO 29 HA -0.11 0.11 0.37 -0.51 4.44 4.30 2uwbB1 PRO 29 HB2 -0.03 0.07 -0.01 -0.04 2.28 2.26 2uwbB1 PRO 29 HB3 -0.02 0.04 0.02 -0.04 2.02 2.01 2uwbB1 PRO 29 HG2 -0.04 0.03 0.05 -0.04 2.03 2.03 2uwbB1 PRO 29 HG3 -0.01 0.10 0.00 -0.04 2.03 2.08 2uwbB1 PRO 29 HD2 -0.04 0.06 0.18 -0.04 3.68 3.85 2uwbB1 PRO 29 HD3 0.00 0.11 -0.09 -0.04 3.65 3.62 2uwbB1 GLN 30 H -0.15 0.06 -0.24 -0.55 8.47 7.59 2uwbB1 GLN 30 HA -0.02 0.13 0.53 -0.75 4.36 4.24 2uwbB1 GLN 30 HB2 -0.00 0.03 0.08 -0.04 2.15 2.21 2uwbB1 GLN 30 HB3 -0.07 -0.03 0.06 -0.04 2.02 1.94 2uwbB1 GLN 30 HG2 -0.63 0.12 -0.39 -0.04 2.40 1.45 2uwbB1 GLN 30 HG3 -0.21 0.00 -0.08 -0.04 2.39 2.05 2uwbB1 GLN 30 HE21 -0.15 -0.03 0.03 -0.04 6.97 6.78 2uwbB1 GLN 30 HE22 -0.41 0.04 -0.07 -0.04 7.69 7.22 2uwbB1 HIS 31 H -0.36 0.36 -0.43 -0.55 8.41 7.44 2uwbB1 HIS 31 HA -1.96 0.19 0.78 -0.75 4.63 2.88 2uwbB1 HIS 31 HB2 -0.58 0.14 0.10 -0.04 3.26 2.88 2uwbB1 HIS 31 HB3 -1.42 -0.04 0.27 -0.04 3.20 1.97 2uwbB1 HIS 31 HD2 -0.12 0.31 -0.08 -0.04 6.97 7.03 2uwbB1 HIS 31 HE1 0.14 -0.04 -0.09 -0.04 7.75 7.72 2uwbB1 GLN 32 H -0.33 0.40 -0.22 -0.55 8.47 7.77 2uwbB1 GLN 32 HA -0.14 0.31 1.03 -0.75 4.36 4.81 2uwbB1 GLN 32 HB2 -0.20 -0.01 -0.06 -0.04 2.15 1.85 2uwbB1 GLN 32 HB3 -0.14 0.05 0.14 -0.04 2.02 2.03 2uwbB1 GLN 32 HG2 -0.18 -0.05 -0.36 -0.04 2.40 1.78 2uwbB1 GLN 32 HG3 -0.26 0.05 -0.05 -0.04 2.39 2.09 2uwbB1 GLN 32 HE21 0.10 -0.13 -0.08 -0.04 6.97 6.82 2uwbB1 GLN 32 HE22 -0.14 0.01 -0.14 -0.04 7.69 7.38 2uwbB1 ARG 33 H 0.14 0.69 0.36 -0.55 8.46 9.09 2uwbB1 ARG 33 HA 0.03 0.11 0.47 -0.75 4.34 4.20 2uwbB1 ARG 33 HB2 0.09 -0.03 0.06 -0.04 1.90 1.98 2uwbB1 ARG 33 HB3 0.24 0.10 -0.02 -0.04 1.80 2.07 2uwbB1 ARG 33 HG2 0.31 0.04 -0.05 -0.04 1.67 1.92 2uwbB1 ARG 33 HG3 0.10 -0.05 -0.19 -0.04 1.67 1.49 2uwbB1 ARG 33 HD2 0.08 0.03 -0.09 -0.04 3.22 3.19 2uwbB1 ARG 33 HD3 0.01 -0.00 -0.10 -0.04 3.22 3.08 2uwbB1 VAL 34 H -0.00 0.24 0.14 -0.55 8.24 8.07 2uwbB1 VAL 34 HA -0.06 0.39 0.89 -0.75 4.13 4.60 2uwbB1 VAL 34 HB -0.00 0.01 0.10 -0.04 2.12 2.18 2uwbB1 VAL 34 HG13 0.07 -0.05 -0.21 -0.04 0.97 0.73 2uwbB1 VAL 34 HG23 -0.33 0.01 -0.24 -0.04 0.95 0.35 2uwbB1 ASP 35 H 0.02 0.77 0.19 -0.55 8.40 8.83 2uwbB1 ASP 35 HA 0.03 0.13 0.88 -0.75 4.63 4.92 2uwbB1 ASP 35 HB2 0.03 0.05 0.15 -0.04 2.71 2.90 2uwbB1 ASP 35 HB3 0.02 0.02 0.03 -0.04 2.70 2.73 2uwbB1 GLN 36 H 0.03 0.21 0.09 -0.55 8.47 8.26 2uwbB1 GLN 36 HA 0.03 0.05 0.35 -0.75 4.36 4.05 2uwbB1 GLN 36 HB2 0.02 0.18 0.01 -0.04 2.15 2.31 2uwbB1 GLN 36 HB3 0.02 0.02 0.23 -0.04 2.02 2.25 2uwbB1 GLN 36 HG2 0.02 0.00 0.05 -0.04 2.40 2.43 2uwbB1 GLN 36 HG3 0.01 -0.02 -0.14 -0.04 2.39 2.21 2uwbB1 GLN 36 HE21 -0.00 0.01 -0.00 -0.04 6.97 6.94 2uwbB1 GLN 36 HE22 0.00 0.02 -0.04 -0.04 7.69 7.63 2uwbB1 GLY 37 H 0.07 0.08 -0.28 -0.55 8.43 7.75 2uwbB1 GLY 37 HA2 0.15 -0.14 0.35 -0.51 4.01 3.86 2uwbB1 GLY 37 HA3 0.11 0.17 0.48 -0.51 4.01 4.25 2uwbB1 SER 38 H 0.06 0.47 -0.52 -0.55 8.46 7.92 2uwbB1 SER 38 HA 0.10 0.11 0.89 -0.75 4.49 4.84 2uwbB1 SER 38 HB2 0.03 0.09 0.14 -0.04 3.95 4.18 2uwbB1 SER 38 HB3 0.03 0.06 -0.03 -0.04 3.93 3.95 2uwbB1 LEU 39 H 0.14 0.80 0.48 -0.55 8.37 9.24 2uwbB1 LEU 39 HA -0.11 0.20 0.79 -0.75 4.35 4.47 2uwbB1 LEU 39 HB2 0.04 -0.06 0.10 -0.04 1.64 1.68 2uwbB1 LEU 39 HB3 0.10 -0.03 0.18 -0.04 1.64 1.85 2uwbB1 LEU 39 HG -1.09 -0.07 -0.11 -0.04 1.64 0.33 2uwbB1 LEU 39 HD13 -0.61 -0.01 -0.18 -0.04 0.93 0.09 2uwbB1 LEU 39 HD23 -0.61 0.01 -0.15 -0.04 0.89 0.10 2uwbB1 THR 40 H 0.03 0.69 0.42 -0.55 8.28 8.88 2uwbB1 THR 40 HA 0.20 0.28 0.98 -0.75 4.39 5.10 2uwbB1 THR 40 HB 0.20 -0.08 0.11 -0.04 4.32 4.51 2uwbB1 THR 40 HG23 0.17 0.01 -0.14 -0.04 1.22 1.22 2uwbB1 ILE 41 H 0.30 0.70 0.38 -0.55 8.25 9.08 2uwbB1 ILE 41 HA 0.10 0.42 1.02 -0.75 4.18 4.96 2uwbB1 ILE 41 HB 0.01 0.02 0.11 -0.04 1.89 1.99 2uwbB1 ILE 41 HG12 0.38 0.04 -0.05 -0.04 1.49 1.82 2uwbB1 ILE 41 HG13 0.30 -0.04 -0.12 -0.04 1.21 1.31 2uwbB1 ILE 41 HG23 -0.03 -0.03 -0.17 -0.04 0.93 0.66 2uwbB1 ILE 41 HD13 0.24 0.00 -0.22 -0.04 0.88 0.86 2uwbB1 TRP 42 H -0.19 0.51 0.31 -0.55 7.97 8.05 2uwbB1 TRP 42 HA 0.12 0.23 0.81 -0.75 4.62 5.02 2uwbB1 TRP 42 HB2 -0.00 -0.04 -0.13 -0.04 3.23 3.02 2uwbB1 TRP 42 HB3 0.02 0.03 -0.33 -0.04 3.23 2.91 2uwbB1 TRP 42 HD1 -0.29 -0.05 -0.36 -0.04 7.22 6.48 2uwbB1 TRP 42 HE1 -0.41 -0.03 -0.09 -0.04 10.20 9.63 2uwbB1 TRP 42 HE3 0.02 -0.09 -0.58 -0.04 7.59 6.89 2uwbB1 TRP 42 HZ2 0.08 0.06 0.00 -0.04 7.44 7.54 2uwbB1 TRP 42 HZ3 0.01 -0.03 -0.40 -0.04 7.13 6.68 2uwbB1 TRP 42 HH2 0.04 0.03 -0.25 -0.04 7.19 6.97 2uwbB1 LEU 43 H 0.39 0.57 0.35 -0.55 8.37 9.13 2uwbB1 LEU 43 HA 0.26 0.34 1.15 -0.75 4.35 5.36 2uwbB1 LEU 43 HB2 0.31 0.01 -0.04 -0.04 1.64 1.88 2uwbB1 LEU 43 HB3 0.41 0.01 0.17 -0.04 1.64 2.19 2uwbB1 LEU 43 HG 0.58 0.01 -0.35 -0.04 1.64 1.84 2uwbB1 LEU 43 HD13 0.36 0.01 -0.14 -0.04 0.93 1.11 2uwbB1 LEU 43 HD23 0.14 -0.03 -0.23 -0.04 0.89 0.73 2uwbB1 ASP 44 H 0.27 0.57 0.26 -0.55 8.40 8.96 2uwbB1 ASP 44 HA 0.42 0.14 0.47 -0.75 4.63 4.91 2uwbB1 ASP 44 HB2 0.16 -0.05 0.23 -0.04 2.71 3.00 2uwbB1 ASP 44 HB3 0.19 0.10 0.02 -0.04 2.70 2.97 2uwbB1 SER 45 H 0.05 0.19 0.14 -0.55 8.46 8.30 2uwbB1 SER 45 HA -0.66 0.07 0.32 -0.75 4.49 3.47 2uwbB1 SER 45 HB2 -0.07 0.03 0.02 -0.04 3.95 3.89 2uwbB1 SER 45 HB3 -0.26 0.03 0.09 -0.04 3.93 3.75 2uwbB1 THR 46 H 0.12 0.01 -0.26 -0.55 8.28 7.60 2uwbB1 THR 46 HA 0.03 0.19 0.62 -0.75 4.39 4.47 2uwbB1 THR 46 HB 0.05 0.01 0.07 -0.04 4.32 4.41 2uwbB1 THR 46 HG23 0.06 -0.01 -0.02 -0.04 1.22 1.20 2uwbB1 SER 47 H 0.24 0.19 -0.08 -0.55 8.46 8.27 2uwbB1 SER 47 HA 0.16 0.01 0.55 -0.75 4.49 4.45 2uwbB1 SER 47 HB2 0.01 0.19 -0.09 -0.04 3.95 4.02 2uwbB1 SER 47 HB3 -0.15 -0.08 -0.11 -0.04 3.93 3.54 2uwbB1 GLY 48 H 0.31 0.05 0.17 -0.55 8.43 8.42 2uwbB1 GLY 48 HA2 0.28 0.16 0.97 -0.51 4.01 4.91 2uwbB1 GLY 48 HA3 0.39 0.13 0.57 -0.51 4.01 4.58 2uwbB1 SER 49 H 0.11 0.37 0.35 -0.55 8.46 8.75 2uwbB1 SER 49 HA -0.59 0.11 0.60 -0.75 4.49 3.86 2uwbB1 SER 49 HB2 -0.23 0.12 -0.08 -0.04 3.95 3.71 2uwbB1 SER 49 HB3 -0.18 -0.15 0.07 -0.04 3.93 3.63 2uwbB1 GLY 50 H -1.26 0.59 0.36 -0.55 8.43 7.58 2uwbB1 GLY 50 HA2 -0.59 0.20 0.77 -0.51 4.01 3.87 2uwbB1 GLY 50 HA3 -2.06 -0.00 0.47 -0.51 4.01 1.91 2uwbB1 PHE 51 H -0.61 0.64 0.42 -0.55 8.34 8.24 2uwbB1 PHE 51 HA -0.05 0.07 1.00 -0.75 4.62 4.87 2uwbB1 PHE 51 HB2 0.21 0.08 -0.09 -0.04 3.15 3.30 2uwbB1 PHE 51 HB3 0.06 -0.04 -0.20 -0.04 3.06 2.84 2uwbB1 PHE 51 HD2 -0.16 0.01 -0.27 -0.04 7.28 6.81 2uwbB1 PHE 51 HE2 -0.68 0.03 -0.23 -0.04 7.38 6.46 2uwbB1 PHE 51 HZ -0.15 0.07 -0.11 -0.04 7.32 7.09 2uwbB1 LYS 52 H 0.18 0.67 0.30 -0.55 8.42 9.02 2uwbB1 LYS 52 HA -0.31 0.26 1.03 -0.75 4.32 4.53 2uwbB1 LYS 52 HB2 -0.24 -0.08 -0.19 -0.04 1.87 1.32 2uwbB1 LYS 52 HB3 -0.16 0.03 -0.03 -0.04 1.79 1.58 2uwbB1 LYS 52 HG2 -0.36 0.30 -0.10 -0.04 1.46 1.26 2uwbB1 LYS 52 HG3 -1.14 -0.06 0.02 -0.04 1.46 0.24 2uwbB1 LYS 52 HD2 -0.39 -0.08 -0.09 -0.04 1.69 1.10 2uwbB1 LYS 52 HD3 -0.47 0.03 -0.09 -0.04 1.68 1.11 2uwbB1 LYS 52 HE2 -2.07 0.11 -0.08 -0.04 2.99 0.91 2uwbB1 LYS 52 HE3 -1.34 -0.09 -0.07 -0.04 2.99 1.45 2uwbB1 SER 53 H -0.06 0.61 0.37 -0.55 8.46 8.83 2uwbB1 SER 53 HA -0.32 0.14 0.69 -0.75 4.49 4.25 2uwbB1 SER 53 HB2 0.01 -0.03 0.24 -0.04 3.95 4.13 2uwbB1 SER 53 HB3 -0.03 -0.04 0.23 -0.04 3.93 4.05 2uwbB1 ILE 54 H -0.18 0.65 0.32 -0.55 8.25 8.49 2uwbB1 ILE 54 HA 0.02 0.07 0.50 -0.75 4.18 4.01 2uwbB1 ILE 54 HB -0.08 0.01 0.05 -0.04 1.89 1.83 2uwbB1 ILE 54 HG12 -0.06 -0.02 -0.12 -0.04 1.49 1.25 2uwbB1 ILE 54 HG13 -0.14 -0.05 -0.31 -0.04 1.21 0.67 2uwbB1 ILE 54 HG23 -0.02 -0.01 -0.10 -0.04 0.93 0.75 2uwbB1 ILE 54 HD13 -0.10 0.01 -0.26 -0.04 0.88 0.49 2uwbB1 ASN 55 H -0.04 0.07 -0.07 -0.55 8.53 7.95 2uwbB1 ASN 55 HA -0.19 0.21 0.94 -0.75 4.76 4.96 2uwbB1 ASN 55 HB2 -0.50 -0.02 0.02 -0.04 2.88 2.34 2uwbB1 ASN 55 HB3 -0.75 0.05 -0.02 -0.04 2.79 2.03 2uwbB1 ASN 55 HD21 -0.06 0.03 -0.04 -0.04 7.03 6.92 2uwbB1 ASN 55 HD22 -0.06 0.01 0.00 -0.04 7.74 7.66 2uwbB1 ARG 56 H -0.73 0.13 0.19 -0.55 8.46 7.49 2uwbB1 ARG 56 HA -1.11 0.19 0.71 -0.75 4.34 3.38 2uwbB1 ARG 56 HB2 -2.07 0.04 0.03 -0.04 1.90 -0.14 2uwbB1 ARG 56 HB3 -0.72 -0.09 0.12 -0.04 1.80 1.07 2uwbB1 ARG 56 HG2 -0.52 0.02 -0.17 -0.04 1.67 0.95 2uwbB1 ARG 56 HG3 -1.56 0.01 -0.19 -0.04 1.67 -0.11 2uwbB1 ARG 56 HD2 -0.29 0.01 -0.06 -0.04 3.22 2.84 2uwbB1 ARG 56 HD3 -0.40 -0.04 -0.02 -0.04 3.22 2.72 2uwbB1 TYR 57 H -0.09 0.83 0.31 -0.55 8.29 8.80 2uwbB1 TYR 57 HA 0.01 0.03 1.01 -0.75 4.56 4.85 2uwbB1 TYR 57 HB2 0.26 0.07 0.01 -0.04 3.06 3.36 2uwbB1 TYR 57 HB3 0.40 0.09 -0.04 -0.04 2.98 3.39 2uwbB1 TYR 57 HD2 0.06 0.06 -0.33 -0.04 7.15 6.89 2uwbB1 TYR 57 HE2 0.05 -0.01 -0.11 -0.04 6.85 6.73 2uwbB1 ARG 58 H 0.13 0.55 0.17 -0.55 8.46 8.76 2uwbB1 ARG 58 HA 0.07 0.09 0.72 -0.75 4.34 4.47 2uwbB1 ARG 58 HB2 -0.08 0.02 0.05 -0.04 1.90 1.85 2uwbB1 ARG 58 HB3 -0.01 -0.07 0.01 -0.04 1.80 1.69 2uwbB1 ARG 58 HG2 0.01 0.12 -0.15 -0.04 1.67 1.61 2uwbB1 ARG 58 HG3 -0.08 -0.02 -0.17 -0.04 1.67 1.35 2uwbB1 ARG 58 HD2 -0.05 -0.06 -0.02 -0.04 3.22 3.06 2uwbB1 ARG 58 HD3 -0.02 0.12 0.02 -0.04 3.22 3.30 2uwbB1 SER 59 H 0.10 0.30 0.21 -0.55 8.46 8.52 2uwbB1 SER 59 HA -0.79 0.17 0.40 -0.75 4.49 3.51 2uwbB1 SER 59 HB2 -0.31 0.08 0.30 -0.04 3.95 3.98 2uwbB1 SER 59 HB3 -0.45 0.13 -0.02 -0.04 3.93 3.55 2uwbB1 GLY 60 H 0.01 0.76 0.41 -0.55 8.43 9.06 2uwbB1 GLY 60 HA2 -0.11 0.07 0.42 -0.51 4.01 3.87 2uwbB1 GLY 60 HA3 -0.47 0.00 0.75 -0.51 4.01 3.79 2uwbB1 TYR 61 H -0.30 0.30 0.06 -0.55 8.29 7.80 2uwbB1 TYR 61 HA 0.14 0.22 0.89 -0.75 4.56 5.06 2uwbB1 TYR 61 HB2 0.18 0.08 0.02 -0.04 3.06 3.30 2uwbB1 TYR 61 HB3 -0.04 -0.07 0.19 -0.04 2.98 3.01 2uwbB1 TYR 61 HD2 0.09 -0.05 -0.26 -0.04 7.15 6.90 2uwbB1 TYR 61 HE2 -0.13 -0.01 -0.23 -0.04 6.85 6.45 2uwbB1 PHE 62 H -0.07 0.65 0.24 -0.55 8.34 8.61 2uwbB1 PHE 62 HA 0.15 0.29 0.99 -0.75 4.62 5.28 2uwbB1 PHE 62 HB2 0.15 -0.02 0.13 -0.04 3.15 3.37 2uwbB1 PHE 62 HB3 0.24 0.01 -0.00 -0.04 3.06 3.26 2uwbB1 PHE 62 HD2 -0.00 0.13 -0.11 -0.04 7.28 7.25 2uwbB1 PHE 62 HE2 -0.61 0.02 -0.23 -0.04 7.38 6.52 2uwbB1 PHE 62 HZ -0.04 0.06 -0.37 -0.04 7.32 6.93 2uwbB1 GLY 63 H 0.33 0.67 0.41 -0.55 8.43 9.29 2uwbB1 GLY 63 HA2 0.13 0.30 1.18 -0.51 4.01 5.11 2uwbB1 GLY 63 HA3 0.07 -0.04 0.33 -0.51 4.01 3.85 2uwbB1 ALA 64 H -0.08 0.65 0.45 -0.55 8.40 8.87 2uwbB1 ALA 64 HA -0.15 0.14 0.39 -0.75 4.34 3.97 2uwbB1 ALA 64 HB3 -0.30 0.02 -0.02 -0.04 1.41 1.06 2uwbB1 ASN 65 H -0.18 0.62 0.24 -0.55 8.53 8.66 2uwbB1 ASN 65 HA 0.02 0.28 0.93 -0.75 4.76 5.23 2uwbB1 ASN 65 HB2 -0.16 0.12 0.06 -0.04 2.88 2.85 2uwbB1 ASN 65 HB3 -0.03 -0.06 -0.10 -0.04 2.79 2.56 2uwbB1 ASN 65 HD21 -0.11 -0.00 -0.16 -0.04 7.03 6.72 2uwbB1 ASN 65 HD22 -0.16 -0.04 -0.14 -0.04 7.74 7.36 2uwbB1 ILE 66 H 0.18 0.66 0.40 -0.55 8.25 8.95 2uwbB1 ILE 66 HA -0.11 0.38 1.14 -0.75 4.18 4.83 2uwbB1 ILE 66 HB -0.12 -0.03 0.04 -0.04 1.89 1.74 2uwbB1 ILE 66 HG12 -0.28 0.02 -0.19 -0.04 1.49 1.00 2uwbB1 ILE 66 HG13 0.04 -0.00 -0.45 -0.04 1.21 0.76 2uwbB1 ILE 66 HG23 -0.63 0.01 -0.10 -0.04 0.93 0.17 2uwbB1 ILE 66 HD13 0.02 -0.01 -0.12 -0.04 0.88 0.72 2uwbB1 LYS 67 H -0.37 0.56 0.34 -0.55 8.42 8.39 2uwbB1 LYS 67 HA -0.32 0.32 0.88 -0.75 4.32 4.45 2uwbB1 LYS 67 HB2 -1.26 -0.13 -0.27 -0.04 1.87 0.17 2uwbB1 LYS 67 HB3 -0.79 -0.09 0.01 -0.04 1.79 0.88 2uwbB1 LYS 67 HG2 -0.30 0.12 -0.20 -0.04 1.46 1.03 2uwbB1 LYS 67 HG3 -0.28 0.14 -0.18 -0.04 1.46 1.10 2uwbB1 LYS 67 HD2 -0.20 0.16 -0.43 -0.04 1.69 1.18 2uwbB1 LYS 67 HD3 -0.50 -0.22 -0.41 -0.04 1.68 0.51 2uwbB1 LYS 67 HE2 -0.54 -0.09 -0.15 -0.04 2.99 2.18 2uwbB1 LYS 67 HE3 -0.22 0.04 -0.14 -0.04 2.99 2.63 2uwbB1 LEU 68 H -0.32 0.59 0.27 -0.55 8.37 8.36 2uwbB1 LEU 68 HA -0.26 0.13 0.80 -0.75 4.35 4.27 2uwbB1 LEU 68 HB2 -0.61 -0.04 -0.21 -0.04 1.64 0.73 2uwbB1 LEU 68 HB3 -0.56 -0.02 0.05 -0.04 1.64 1.07 2uwbB1 LEU 68 HG -0.74 0.06 -0.12 -0.04 1.64 0.80 2uwbB1 LEU 68 HD13 -1.40 -0.02 -0.09 -0.04 0.93 -0.62 2uwbB1 LEU 68 HD23 -0.74 0.01 -0.15 -0.04 0.89 -0.03 2uwbB1 GLN 69 H 0.02 0.09 0.18 -0.55 8.47 8.22 2uwbB1 GLN 69 HA -0.00 0.09 0.65 -0.75 4.36 4.34 2uwbB1 GLN 69 HB2 0.08 0.07 0.21 -0.04 2.15 2.47 2uwbB1 GLN 69 HB3 0.16 -0.06 0.12 -0.04 2.02 2.20 2uwbB1 GLN 69 HG2 0.11 0.26 -0.14 -0.04 2.40 2.59 2uwbB1 GLN 69 HG3 0.04 -0.13 0.14 -0.04 2.39 2.39 2uwbB1 GLN 69 HE21 -0.16 0.48 0.22 -0.04 6.97 7.48 2uwbB1 GLN 69 HE22 0.13 0.05 0.03 -0.04 7.69 7.85 2uwbB1 SER 70 H 0.02 0.10 0.17 -0.55 8.46 8.20 2uwbB1 SER 70 HA 0.05 0.10 0.53 -0.75 4.49 4.42 2uwbB1 SER 70 HB2 0.00 -0.10 0.11 -0.04 3.95 3.93 2uwbB1 SER 70 HB3 0.00 0.05 0.04 -0.04 3.93 3.98 2uwbB1 GLY 71 H -0.02 0.04 0.10 -0.55 8.43 8.00 2uwbB1 GLY 71 HA2 -0.05 -0.04 0.30 -0.51 4.01 3.72 2uwbB1 GLY 71 HA3 -0.01 0.11 0.46 -0.51 4.01 4.07 2uwbB1 TYR 72 H -0.21 0.10 0.17 -0.55 8.29 7.79 2uwbB1 TYR 72 HA -0.33 0.08 0.56 -0.75 4.56 4.12 2uwbB1 TYR 72 HB2 -0.86 -0.03 0.18 -0.04 3.06 2.31 2uwbB1 TYR 72 HB3 -1.60 0.03 0.20 -0.04 2.98 1.57 2uwbB1 TYR 72 HD2 -0.23 0.02 -0.08 -0.04 7.15 6.81 2uwbB1 TYR 72 HE2 -0.11 0.03 -0.01 -0.04 6.85 6.72 2uwbB1 THR 73 H -0.60 0.59 0.36 -0.55 8.28 8.08 2uwbB1 THR 73 HA -0.16 0.16 0.70 -0.75 4.39 4.34 2uwbB1 THR 73 HB -0.18 -0.09 0.15 -0.04 4.32 4.16 2uwbB1 THR 73 HG23 0.09 0.08 -0.44 -0.04 1.22 0.91 2uwbB1 ALA 74 H -1.03 0.10 0.00 -0.55 8.40 6.93 2uwbB1 ALA 74 HA -0.43 0.06 -0.14 -0.75 4.34 3.08 2uwbB1 ALA 74 HB3 -0.42 0.09 -0.29 -0.04 1.41 0.74 2uwbB1 GLY 75 H -0.32 0.19 -0.02 -0.55 8.43 7.74 2uwbB1 GLY 75 HA2 -0.35 -0.00 0.20 -0.51 4.01 3.35 2uwbB1 GLY 75 HA3 -0.27 -0.05 0.33 -0.51 4.01 3.51 2uwbB1 VAL 76 H -0.43 0.47 -0.36 -0.55 8.24 7.38 2uwbB1 VAL 76 HA -0.46 0.14 1.17 -0.75 4.13 4.23 2uwbB1 VAL 76 HB -0.37 -0.06 -0.07 -0.04 2.12 1.58 2uwbB1 VAL 76 HG13 -1.03 0.08 -0.18 -0.04 0.97 -0.20 2uwbB1 VAL 76 HG23 -0.11 0.00 -0.18 -0.04 0.95 0.61 2uwbB1 ILE 77 H -0.62 0.59 0.38 -0.55 8.25 8.05 2uwbB1 ILE 77 HA -0.24 0.48 1.12 -0.75 4.18 4.78 2uwbB1 ILE 77 HB -1.49 -0.08 0.03 -0.04 1.89 0.31 2uwbB1 ILE 77 HG12 -0.56 0.12 -0.13 -0.04 1.49 0.88 2uwbB1 ILE 77 HG13 -1.02 -0.12 -0.24 -0.04 1.21 -0.21 2uwbB1 ILE 77 HG23 -0.00 0.00 -0.26 -0.04 0.93 0.63 2uwbB1 ILE 77 HD13 -1.06 -0.01 -0.13 -0.04 0.88 -0.36 2uwbB1 THR 78 H 0.10 0.53 0.35 -0.55 8.28 8.71 2uwbB1 THR 78 HA 0.26 0.26 1.01 -0.75 4.39 5.17 2uwbB1 THR 78 HB 0.19 -0.04 0.15 -0.04 4.32 4.58 2uwbB1 THR 78 HG23 0.11 0.01 -0.03 -0.04 1.22 1.27 2uwbB1 SER 79 H 0.48 0.46 0.37 -0.55 8.46 9.22 2uwbB1 SER 79 HA 0.33 0.30 1.08 -0.75 4.49 5.44 2uwbB1 SER 79 HB2 0.34 0.07 -0.04 -0.04 3.95 4.28 2uwbB1 SER 79 HB3 0.45 -0.05 -0.28 -0.04 3.93 4.02 2uwbB1 PHE 80 H 0.43 0.73 0.32 -0.55 8.34 9.28 2uwbB1 PHE 80 HA 0.30 0.21 0.74 -0.75 4.62 5.11 2uwbB1 PHE 80 HB2 0.50 0.04 -0.07 -0.04 3.15 3.58 2uwbB1 PHE 80 HB3 0.32 -0.03 0.12 -0.04 3.06 3.43 2uwbB1 PHE 80 HD2 0.41 -0.02 -0.07 -0.04 7.28 7.56 2uwbB1 PHE 80 HE2 0.38 0.05 -0.24 -0.04 7.38 7.52 2uwbB1 PHE 80 HZ 0.44 -0.01 -0.24 -0.04 7.32 7.46 2uwbB1 TYR 81 H -0.37 0.68 0.37 -0.55 8.29 8.43 2uwbB1 TYR 81 HA -0.06 0.20 0.92 -0.75 4.56 4.87 2uwbB1 TYR 81 HB2 -0.01 0.11 0.00 -0.04 3.06 3.12 2uwbB1 TYR 81 HB3 0.07 -0.04 -0.24 -0.04 2.98 2.73 2uwbB1 TYR 81 HD2 -0.01 0.01 -0.38 -0.04 7.15 6.74 2uwbB1 TYR 81 HE2 -0.22 -0.05 -0.28 -0.04 6.85 6.25 2uwbB1 LEU 82 H -0.01 0.61 0.41 -0.55 8.37 8.83 2uwbB1 LEU 82 HA -0.16 0.36 1.13 -0.75 4.35 4.93 2uwbB1 LEU 82 HB2 -0.38 -0.07 0.08 -0.04 1.64 1.23 2uwbB1 LEU 82 HB3 -0.43 0.03 -0.04 -0.04 1.64 1.16 2uwbB1 LEU 82 HG -0.30 -0.03 -0.10 -0.04 1.64 1.17 2uwbB1 LEU 82 HD13 -0.44 0.01 -0.14 -0.04 0.93 0.33 2uwbB1 LEU 82 HD23 -0.82 0.01 -0.17 -0.04 0.89 -0.13 2uwbB1 SER 83 H 0.12 0.66 0.36 -0.55 8.46 9.05 2uwbB1 SER 83 HA 0.05 0.29 0.90 -0.75 4.49 4.97 2uwbB1 SER 83 HB2 0.18 0.09 -0.36 -0.04 3.95 3.82 2uwbB1 SER 83 HB3 -0.15 0.00 -0.16 -0.04 3.93 3.58 2uwbB1 ASN 84 H 0.16 0.51 0.25 -0.55 8.53 8.91 2uwbB1 ASN 84 HA 0.38 0.16 0.64 -0.75 4.76 5.19 2uwbB1 ASN 84 HB2 0.33 -0.06 0.22 -0.04 2.88 3.33 2uwbB1 ASN 84 HB3 0.26 0.31 0.19 -0.04 2.79 3.51 2uwbB1 ASN 84 HD21 0.11 -0.10 0.00 -0.04 7.03 7.00 2uwbB1 ASN 84 HD22 0.22 0.41 -0.05 -0.04 7.74 8.28 2uwbB1 ASN 85 H -0.04 0.16 -0.04 -0.55 8.53 8.06 2uwbB1 ASN 85 HA -0.05 0.10 0.19 -0.75 4.76 4.25 2uwbB1 ASN 85 HB2 -1.08 0.02 -0.01 -0.04 2.88 1.76 2uwbB1 ASN 85 HB3 -0.44 0.04 -0.06 -0.04 2.79 2.30 2uwbB1 ASN 85 HD21 -0.25 0.00 -0.06 -0.04 7.03 6.69 2uwbB1 ASN 85 HD22 -0.29 0.05 -0.28 -0.04 7.74 7.18 2uwbB1 GLN 86 H -0.05 0.07 -0.43 -0.55 8.47 7.51 2uwbB1 GLN 86 HA -0.13 0.12 0.34 -0.75 4.36 3.95 2uwbB1 GLN 86 HB2 -0.14 -0.00 -0.07 -0.04 2.15 1.89 2uwbB1 GLN 86 HB3 -0.14 0.06 -0.01 -0.04 2.02 1.89 2uwbB1 GLN 86 HG2 -0.14 0.03 -0.09 -0.04 2.40 2.16 2uwbB1 GLN 86 HG3 -0.11 -0.10 -0.11 -0.04 2.39 2.03 2uwbB1 GLN 86 HE21 -0.10 0.04 -0.06 -0.04 6.97 6.81 2uwbB1 GLN 86 HE22 -0.11 -0.00 -0.06 -0.04 7.69 7.48 2uwbB1 ASP 87 H -0.01 0.23 -0.36 -0.55 8.40 7.72 2uwbB1 ASP 87 HA -0.19 0.12 0.65 -0.75 4.63 4.47 2uwbB1 ASP 87 HB2 -0.18 0.09 0.08 -0.04 2.71 2.66 2uwbB1 ASP 87 HB3 -0.49 0.00 0.05 -0.04 2.70 2.22 2uwbB1 TYR 88 H 0.01 0.21 -0.28 -0.55 8.29 7.68 2uwbB1 TYR 88 HA 0.03 0.20 0.68 -0.75 4.56 4.72 2uwbB1 TYR 88 HB2 0.09 -0.17 -0.12 -0.04 3.06 2.82 2uwbB1 TYR 88 HB3 0.05 0.09 -0.07 -0.04 2.98 3.02 2uwbB1 TYR 88 HD2 0.07 -0.03 -0.03 -0.04 7.15 7.12 2uwbB1 TYR 88 HE2 0.06 -0.00 -0.02 -0.04 6.85 6.85 2uwbB1 PRO 89 HA -0.07 -0.00 0.36 -0.51 4.44 4.21 2uwbB1 PRO 89 HB2 -0.04 -0.00 0.03 -0.04 2.28 2.23 2uwbB1 PRO 89 HB3 -0.09 -0.02 0.05 -0.04 2.02 1.92 2uwbB1 PRO 89 HG2 -0.05 0.00 0.00 -0.04 2.03 1.94 2uwbB1 PRO 89 HG3 -0.08 0.10 -0.01 -0.04 2.03 2.00 2uwbB1 PRO 89 HD2 0.00 0.08 -0.01 -0.04 3.68 3.71 2uwbB1 PRO 89 HD3 -0.07 0.18 -0.55 -0.04 3.65 3.17 2uwbB1 GLY 90 H -0.04 0.06 0.16 -0.55 8.43 8.06 2uwbB1 GLY 90 HA2 0.05 -0.02 0.38 -0.51 4.01 3.91 2uwbB1 GLY 90 HA3 0.03 0.12 0.48 -0.51 4.01 4.13 2uwbB1 LYS 91 H 0.15 0.56 -0.61 -0.55 8.42 7.97 2uwbB1 LYS 91 HA 0.06 0.23 0.43 -0.75 4.32 4.29 2uwbB1 LYS 91 HB2 0.06 0.02 -0.24 -0.04 1.87 1.67 2uwbB1 LYS 91 HB3 0.08 -0.02 0.02 -0.04 1.79 1.83 2uwbB1 LYS 91 HG2 -0.02 -0.11 0.05 -0.04 1.46 1.35 2uwbB1 LYS 91 HG3 0.01 0.26 -0.04 -0.04 1.46 1.65 2uwbB1 LYS 91 HD2 0.02 0.01 -0.02 -0.04 1.69 1.66 2uwbB1 LYS 91 HD3 0.01 -0.05 -0.01 -0.04 1.68 1.60 2uwbB1 LYS 91 HE2 -0.02 -0.04 0.03 -0.04 2.99 2.93 2uwbB1 LYS 91 HE3 0.00 0.06 0.04 -0.04 2.99 3.05 2uwbB1 HIS 92 H 0.13 0.10 -0.17 -0.55 8.41 7.92 2uwbB1 HIS 92 HA 0.08 0.23 0.47 -0.75 4.63 4.66 2uwbB1 HIS 92 HB2 0.04 -0.13 -0.29 -0.04 3.26 2.85 2uwbB1 HIS 92 HB3 0.04 0.21 -0.17 -0.04 3.20 3.24 2uwbB1 HIS 92 HD2 -0.17 0.09 -0.39 -0.04 6.97 6.46 2uwbB1 HIS 92 HE1 -0.32 0.09 -0.13 -0.04 7.75 7.35 2uwbB1 ASP 93 H 0.09 0.17 0.11 -0.55 8.40 8.22 2uwbB1 ASP 93 HA -0.12 0.29 0.66 -0.75 4.63 4.71 2uwbB1 ASP 93 HB2 -0.04 -0.00 -0.02 -0.04 2.71 2.60 2uwbB1 ASP 93 HB3 -0.10 0.18 0.11 -0.04 2.70 2.85 2uwbB1 GLU 94 H -0.04 0.59 0.29 -0.55 8.60 8.89 2uwbB1 GLU 94 HA -0.04 0.26 0.78 -0.75 4.29 4.53 2uwbB1 GLU 94 HB2 -0.02 -0.07 -0.37 -0.04 2.09 1.59 2uwbB1 GLU 94 HB3 0.02 -0.07 -0.13 -0.04 1.99 1.75 2uwbB1 GLU 94 HG2 0.02 -0.03 -0.24 -0.04 2.34 2.05 2uwbB1 GLU 94 HG3 0.11 0.30 0.09 -0.04 2.34 2.79 2uwbB1 ILE 95 H -0.06 0.65 0.30 -0.55 8.25 8.60 2uwbB1 ILE 95 HA 0.01 0.28 0.96 -0.75 4.18 4.67 2uwbB1 ILE 95 HB -0.24 -0.10 0.18 -0.04 1.89 1.68 2uwbB1 ILE 95 HG12 -0.32 0.09 0.01 -0.04 1.49 1.23 2uwbB1 ILE 95 HG13 -0.38 -0.14 -0.48 -0.04 1.21 0.17 2uwbB1 ILE 95 HG23 -0.09 0.02 -0.06 -0.04 0.93 0.76 2uwbB1 ILE 95 HD13 -0.90 0.01 -0.08 -0.04 0.88 -0.13 2uwbB1 ASP 96 H 0.19 0.63 0.29 -0.55 8.40 8.97 2uwbB1 ASP 96 HA 0.21 0.10 0.66 -0.75 4.63 4.85 2uwbB1 ASP 96 HB2 0.10 -0.08 -0.01 -0.04 2.71 2.68 2uwbB1 ASP 96 HB3 0.09 0.06 -0.26 -0.04 2.70 2.55 2uwbB1 ILE 97 H 0.26 0.60 0.41 -0.55 8.25 8.98 2uwbB1 ILE 97 HA 0.01 0.27 0.73 -0.75 4.18 4.44 2uwbB1 ILE 97 HB 0.30 0.12 0.28 -0.04 1.89 2.54 2uwbB1 ILE 97 HG12 0.29 0.03 0.09 -0.04 1.49 1.86 2uwbB1 ILE 97 HG13 0.50 -0.04 -0.15 -0.04 1.21 1.48 2uwbB1 ILE 97 HG23 -0.31 -0.02 -0.12 -0.04 0.93 0.43 2uwbB1 ILE 97 HD13 0.49 0.01 -0.07 -0.04 0.88 1.26 2uwbB1 GLU 98 H -0.14 0.75 0.24 -0.55 8.60 8.90 2uwbB1 GLU 98 HA 0.00 0.17 0.95 -0.75 4.29 4.66 2uwbB1 GLU 98 HB2 0.09 0.01 0.03 -0.04 2.09 2.18 2uwbB1 GLU 98 HB3 0.08 0.01 -0.13 -0.04 1.99 1.90 2uwbB1 GLU 98 HG2 0.21 0.00 -0.17 -0.04 2.34 2.33 2uwbB1 GLU 98 HG3 0.11 -0.07 -0.54 -0.04 2.34 1.80 2uwbB1 PHE 99 H 0.03 0.74 0.36 -0.55 8.34 8.91 2uwbB1 PHE 99 HA 0.00 0.28 1.08 -0.75 4.62 5.23 2uwbB1 PHE 99 HB2 -0.08 -0.09 0.25 -0.04 3.15 3.19 2uwbB1 PHE 99 HB3 -0.13 0.02 0.02 -0.04 3.06 2.93 2uwbB1 PHE 99 HD2 -0.15 0.09 -0.08 -0.04 7.28 7.11 2uwbB1 PHE 99 HE2 -0.34 -0.00 -0.12 -0.04 7.38 6.87 2uwbB1 PHE 99 HZ -1.97 -0.00 -0.09 -0.04 7.32 5.22 2uwbB1 LEU 100 H 0.12 0.82 0.39 -0.55 8.37 9.17 2uwbB1 LEU 100 HA -0.17 0.02 0.74 -0.75 4.35 4.18 2uwbB1 LEU 100 HB2 -0.03 -0.04 0.24 -0.04 1.64 1.76 2uwbB1 LEU 100 HB3 -0.18 0.09 0.10 -0.04 1.64 1.61 2uwbB1 LEU 100 HG 0.03 0.11 0.04 -0.04 1.64 1.78 2uwbB1 LEU 100 HD13 0.10 0.01 0.02 -0.04 0.93 1.01 2uwbB1 LEU 100 HD23 -0.08 -0.05 -0.24 -0.04 0.89 0.47 2uwbB1 GLY 101 H -0.23 0.43 0.24 -0.55 8.43 8.33 2uwbB1 GLY 101 HA2 -0.67 0.02 0.30 -0.51 4.01 3.15 2uwbB1 GLY 101 HA3 -0.37 0.28 0.30 -0.51 4.01 3.71 2uwbB1 THR 102 H -0.63 0.17 -0.00 -0.55 8.28 7.27 2uwbB1 THR 102 HA -0.39 0.12 0.75 -0.75 4.39 4.11 2uwbB1 THR 102 HB -0.43 0.11 -0.46 -0.04 4.32 3.50 2uwbB1 THR 102 HG23 -0.61 -0.03 -0.18 -0.04 1.22 0.36 2uwbB1 ILE 103 H -0.39 0.24 0.11 -0.55 8.25 7.66 2uwbB1 ILE 103 HA -0.56 0.08 0.84 -0.75 4.18 3.78 2uwbB1 ILE 103 HB -0.37 0.08 0.11 -0.04 1.89 1.68 2uwbB1 ILE 103 HG12 -0.47 -0.07 0.02 -0.04 1.49 0.93 2uwbB1 ILE 103 HG13 -0.33 0.07 -0.16 -0.04 1.21 0.75 2uwbB1 ILE 103 HG23 -0.82 -0.02 -0.11 -0.04 0.93 -0.07 2uwbB1 ILE 103 HD13 -0.85 0.01 -0.05 -0.04 0.88 -0.05 2uwbB1 PRO 104 HA -0.13 0.04 0.51 -0.51 4.44 4.35 2uwbB1 PRO 104 HB2 -0.06 0.04 0.06 -0.04 2.28 2.28 2uwbB1 PRO 104 HB3 -0.06 0.03 0.09 -0.04 2.02 2.03 2uwbB1 PRO 104 HG2 -0.03 0.05 0.08 -0.04 2.03 2.08 2uwbB1 PRO 104 HG3 -0.08 -0.01 0.01 -0.04 2.03 1.91 2uwbB1 PRO 104 HD2 -0.08 0.11 0.19 -0.04 3.68 3.86 2uwbB1 PRO 104 HD3 -0.14 0.07 0.17 -0.04 3.65 3.71 2uwbB1 GLY 105 H -0.09 0.12 0.15 -0.55 8.43 8.06 2uwbB1 GLY 105 HA2 -0.06 -0.01 0.34 -0.51 4.01 3.77 2uwbB1 GLY 105 HA3 -0.08 0.13 0.62 -0.51 4.01 4.18 2uwbB1 LYS 106 H -0.16 0.46 -0.20 -0.55 8.42 7.97 2uwbB1 LYS 106 HA -0.14 0.21 0.91 -0.75 4.32 4.55 2uwbB1 LYS 106 HB2 -0.21 -0.10 0.03 -0.04 1.87 1.56 2uwbB1 LYS 106 HB3 -0.16 0.08 0.02 -0.04 1.79 1.70 2uwbB1 LYS 106 HG2 -0.09 0.09 -0.03 -0.04 1.46 1.38 2uwbB1 LYS 106 HG3 -0.12 -0.03 -0.36 -0.04 1.46 0.90 2uwbB1 LYS 106 HD2 -0.16 -0.08 -0.06 -0.04 1.69 1.35 2uwbB1 LYS 106 HD3 -0.07 0.01 -0.02 -0.04 1.68 1.56 2uwbB1 LYS 106 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.94 2uwbB1 LYS 106 HE3 -0.04 0.03 -0.05 -0.04 2.99 2.88 2uwbB1 PRO 107 HA -0.12 -0.01 0.55 -0.51 4.44 4.35 2uwbB1 PRO 107 HB2 -0.20 0.16 0.14 -0.04 2.28 2.33 2uwbB1 PRO 107 HB3 -0.15 0.01 0.13 -0.04 2.02 1.97 2uwbB1 PRO 107 HG2 -1.10 0.05 0.06 -0.04 2.03 1.00 2uwbB1 PRO 107 HG3 -0.47 0.07 0.11 -0.04 2.03 1.70 2uwbB1 PRO 107 HD2 -0.27 0.06 0.23 -0.04 3.68 3.66 2uwbB1 PRO 107 HD3 -0.19 0.16 0.19 -0.04 3.65 3.78 2uwbB1 TYR 108 H 0.10 0.02 0.18 -0.55 8.29 8.04 2uwbB1 TYR 108 HA -0.07 0.19 0.59 -0.75 4.56 4.52 2uwbB1 TYR 108 HB2 -0.08 -0.08 0.11 -0.04 3.06 2.97 2uwbB1 TYR 108 HB3 0.02 0.04 -0.15 -0.04 2.98 2.84 2uwbB1 TYR 108 HD2 -0.05 -0.01 -0.13 -0.04 7.15 6.92 2uwbB1 TYR 108 HE2 -0.09 0.07 -0.14 -0.04 6.85 6.65 2uwbB1 THR 109 H 0.16 0.44 0.32 -0.55 8.28 8.65 2uwbB1 THR 109 HA 0.25 0.31 0.99 -0.75 4.39 5.18 2uwbB1 THR 109 HB 0.07 -0.08 0.19 -0.04 4.32 4.46 2uwbB1 THR 109 HG23 0.01 -0.00 -0.12 -0.04 1.22 1.07 2uwbB1 LEU 110 H 0.08 0.75 0.34 -0.55 8.37 9.00 2uwbB1 LEU 110 HA -0.11 0.19 1.01 -0.75 4.35 4.69 2uwbB1 LEU 110 HB2 0.08 -0.03 0.02 -0.04 1.64 1.67 2uwbB1 LEU 110 HB3 0.03 0.01 0.17 -0.04 1.64 1.80 2uwbB1 LEU 110 HG -0.54 -0.01 -0.06 -0.04 1.64 0.99 2uwbB1 LEU 110 HD13 0.24 -0.01 -0.07 -0.04 0.93 1.06 2uwbB1 LEU 110 HD23 -0.08 0.01 -0.29 -0.04 0.89 0.49 2uwbB1 GLN 111 H -0.07 0.73 0.34 -0.55 8.47 8.92 2uwbB1 GLN 111 HA -0.01 0.35 1.17 -0.75 4.36 5.12 2uwbB1 GLN 111 HB2 0.08 -0.02 0.01 -0.04 2.15 2.18 2uwbB1 GLN 111 HB3 0.08 -0.08 0.08 -0.04 2.02 2.06 2uwbB1 GLN 111 HG2 0.02 0.02 -0.31 -0.04 2.40 2.09 2uwbB1 GLN 111 HG3 0.03 0.04 -0.05 -0.04 2.39 2.37 2uwbB1 GLN 111 HE21 -0.00 -0.04 -0.14 -0.04 6.97 6.75 2uwbB1 GLN 111 HE22 0.12 -0.03 -0.23 -0.04 7.69 7.51 2uwbB1 THR 112 H -0.10 0.70 0.44 -0.55 8.28 8.77 2uwbB1 THR 112 HA -0.16 0.42 0.97 -0.75 4.39 4.87 2uwbB1 THR 112 HB -1.32 0.01 0.14 -0.04 4.32 3.11 2uwbB1 THR 112 HG23 -0.48 -0.00 -0.05 -0.04 1.22 0.65 2uwbB1 ASN 113 H -0.02 0.42 0.32 -0.55 8.53 8.71 2uwbB1 ASN 113 HA -0.13 0.28 0.55 -0.75 4.76 4.70 2uwbB1 ASN 113 HB2 -0.02 0.04 -0.50 -0.04 2.88 2.36 2uwbB1 ASN 113 HB3 0.08 -0.05 -0.20 -0.04 2.79 2.58 2uwbB1 ASN 113 HD21 -0.36 -0.17 -0.04 -0.04 7.03 6.42 2uwbB1 ASN 113 HD22 0.01 0.05 -0.16 -0.04 7.74 7.60 2uwbB1 VAL 114 H -0.26 0.21 0.12 -0.55 8.24 7.76 2uwbB1 VAL 114 HA -0.08 0.29 0.91 -0.75 4.13 4.49 2uwbB1 VAL 114 HB -0.47 0.00 0.12 -0.04 2.12 1.73 2uwbB1 VAL 114 HG13 -0.45 0.03 -0.04 -0.04 0.97 0.46 2uwbB1 VAL 114 HG23 -0.40 -0.01 -0.13 -0.04 0.95 0.37 2uwbB1 PHE 115 H 0.09 0.63 0.31 -0.55 8.34 8.81 2uwbB1 PHE 115 HA -0.18 0.35 0.81 -0.75 4.62 4.85 2uwbB1 PHE 115 HB2 -0.25 -0.16 -0.04 -0.04 3.15 2.66 2uwbB1 PHE 115 HB3 -0.40 0.09 -0.30 -0.04 3.06 2.41 2uwbB1 PHE 115 HD2 -0.17 0.03 -0.48 -0.04 7.28 6.62 2uwbB1 PHE 115 HE2 -0.09 0.04 -0.16 -0.04 7.38 7.13 2uwbB1 PHE 115 HZ -0.13 0.02 -0.10 -0.04 7.32 7.07 2uwbB1 ILE 116 H -0.07 0.73 0.18 -0.55 8.25 8.54 2uwbB1 ILE 116 HA -0.05 0.02 0.77 -0.75 4.18 4.16 2uwbB1 ILE 116 HB -0.01 0.10 0.05 -0.04 1.89 1.98 2uwbB1 ILE 116 HG12 0.05 -0.02 -0.59 -0.04 1.49 0.88 2uwbB1 ILE 116 HG13 -0.05 0.01 -0.27 -0.04 1.21 0.85 2uwbB1 ILE 116 HG23 0.01 0.04 -0.20 -0.04 0.93 0.74 2uwbB1 ILE 116 HD13 -0.03 -0.02 -0.39 -0.04 0.88 0.40 2uwbB1 GLU 117 H -0.06 0.08 -0.17 -0.55 8.60 7.90 2uwbB1 GLU 117 HA -0.06 0.14 -0.08 -0.75 4.29 3.54 2uwbB1 GLU 117 HB2 -0.02 0.11 -0.05 -0.04 2.09 2.09 2uwbB1 GLU 117 HB3 -0.02 0.00 0.14 -0.04 1.99 2.07 2uwbB1 GLU 117 HG2 -0.03 -0.07 -0.08 -0.04 2.34 2.11 2uwbB1 GLU 117 HG3 -0.02 0.02 -0.04 -0.04 2.34 2.26 2uwbB1 GLY 118 H -0.17 0.64 -0.39 -0.55 8.43 7.96 2uwbB1 GLY 118 HA2 -0.07 -0.21 0.14 -0.51 4.01 3.36 2uwbB1 GLY 118 HA3 0.03 0.32 0.45 -0.51 4.01 4.30 2uwbB1 SER 119 H -0.02 0.62 -0.26 -0.55 8.46 8.25 2uwbB1 SER 119 HA -0.01 0.08 0.99 -0.75 4.49 4.79 2uwbB1 SER 119 HB2 -0.07 0.08 0.08 -0.04 3.95 4.00 2uwbB1 SER 119 HB3 -0.07 -0.04 0.02 -0.04 3.93 3.79 2uwbB1 GLY 120 H -0.44 0.09 0.03 -0.55 8.43 7.56 2uwbB1 GLY 120 HA2 -0.95 0.40 0.83 -0.51 4.01 3.78 2uwbB1 GLY 120 HA3 -1.81 -0.14 0.33 -0.51 4.01 1.88 2uwbB1 ASP 121 H -0.54 0.07 0.11 -0.55 8.40 7.49 2uwbB1 ASP 121 HA -0.25 -0.03 0.33 -0.75 4.63 3.92 2uwbB1 ASP 121 HB2 -0.16 0.29 0.12 -0.04 2.71 2.91 2uwbB1 ASP 121 HB3 -0.10 -0.01 0.20 -0.04 2.70 2.75 2uwbB1 ARG 122 H -0.48 -0.02 -0.18 -0.55 8.46 7.23 2uwbB1 ARG 122 HA -2.01 0.23 0.82 -0.75 4.34 2.62 2uwbB1 ARG 122 HB2 -0.43 -0.09 0.17 -0.04 1.90 1.51 2uwbB1 ARG 122 HB3 -0.46 -0.01 0.19 -0.04 1.80 1.48 2uwbB1 ARG 122 HG2 -0.44 -0.01 -0.04 -0.04 1.67 1.13 2uwbB1 ARG 122 HG3 -0.38 0.19 -0.41 -0.04 1.67 1.04 2uwbB1 ARG 122 HD2 -0.20 0.18 0.00 -0.04 3.22 3.16 2uwbB1 ARG 122 HD3 -0.00 -0.08 0.01 -0.04 3.22 3.11 2uwbB1 GLU 123 H -0.18 0.10 -0.21 -0.55 8.60 7.76 2uwbB1 GLU 123 HA -0.06 0.34 0.52 -0.75 4.29 4.33 2uwbB1 GLU 123 HB2 0.17 -0.04 0.00 -0.04 2.09 2.18 2uwbB1 GLU 123 HB3 0.04 0.08 -0.07 -0.04 1.99 2.00 2uwbB1 GLU 123 HG2 -0.14 0.05 -0.07 -0.04 2.34 2.14 2uwbB1 GLU 123 HG3 -0.15 -0.07 -0.06 -0.04 2.34 2.02 2uwbB1 MET 124 H 0.02 0.62 0.43 -0.55 8.47 8.99 2uwbB1 MET 124 HA 0.18 0.22 0.62 -0.75 4.52 4.78 2uwbB1 MET 124 HB2 0.10 -0.04 0.20 -0.04 2.15 2.37 2uwbB1 MET 124 HB3 0.00 -0.05 0.18 -0.04 2.03 2.12 2uwbB1 MET 124 HG2 0.03 -0.03 -0.30 -0.04 2.63 2.29 2uwbB1 MET 124 HG3 0.04 0.16 0.20 -0.04 2.56 2.92 2uwbB1 MET 124 HE3 0.07 0.13 -0.02 -0.04 2.10 2.23 2uwbB1 ARG 125 H 0.14 0.59 0.36 -0.55 8.46 9.00 2uwbB1 ARG 125 HA 0.03 0.36 1.15 -0.75 4.34 5.12 2uwbB1 ARG 125 HB2 0.11 -0.08 0.07 -0.04 1.90 1.95 2uwbB1 ARG 125 HB3 0.00 0.07 -0.04 -0.04 1.80 1.79 2uwbB1 ARG 125 HG2 0.05 0.04 -0.12 -0.04 1.67 1.59 2uwbB1 ARG 125 HG3 0.10 -0.11 -0.30 -0.04 1.67 1.32 2uwbB1 ARG 125 HD2 -0.04 -0.00 -0.10 -0.04 3.22 3.04 2uwbB1 ARG 125 HD3 0.02 0.04 -0.08 -0.04 3.22 3.17 2uwbB1 ILE 126 H 0.02 0.63 0.42 -0.55 8.25 8.77 2uwbB1 ILE 126 HA -0.00 0.22 1.04 -0.75 4.18 4.69 2uwbB1 ILE 126 HB 0.20 0.24 0.10 -0.04 1.89 2.38 2uwbB1 ILE 126 HG12 0.08 -0.01 0.06 -0.04 1.49 1.58 2uwbB1 ILE 126 HG13 0.08 -0.09 -0.17 -0.04 1.21 1.00 2uwbB1 ILE 126 HG23 0.11 -0.04 -0.19 -0.04 0.93 0.77 2uwbB1 ILE 126 HD13 0.25 -0.00 -0.04 -0.04 0.88 1.04 2uwbB1 HIS 127 H 0.08 0.57 0.35 -0.55 8.41 8.86 2uwbB1 HIS 127 HA 0.04 0.19 0.90 -0.75 4.63 5.01 2uwbB1 HIS 127 HB2 0.26 0.06 0.15 -0.04 3.26 3.70 2uwbB1 HIS 127 HB3 0.11 -0.02 0.22 -0.04 3.20 3.47 2uwbB1 HIS 127 HD2 0.05 0.04 0.02 -0.04 6.97 7.03 2uwbB1 HIS 127 HE1 0.01 -0.05 -0.11 -0.04 7.75 7.56 2uwbB1 LEU 128 H -0.05 0.18 0.22 -0.55 8.37 8.17 2uwbB1 LEU 128 HA -0.54 0.22 0.93 -0.75 4.35 4.20 2uwbB1 LEU 128 HB2 -0.80 0.11 0.10 -0.04 1.64 1.01 2uwbB1 LEU 128 HB3 -1.96 -0.10 0.08 -0.04 1.64 -0.38 2uwbB1 LEU 128 HG -0.20 -0.02 -0.28 -0.04 1.64 1.09 2uwbB1 LEU 128 HD13 -0.25 -0.02 -0.07 -0.04 0.93 0.55 2uwbB1 LEU 128 HD23 -0.38 0.03 -0.09 -0.04 0.89 0.41 2uwbB1 TRP 129 H -1.39 0.12 0.12 -0.55 7.97 6.28 2uwbB1 TRP 129 HA -0.12 0.20 0.56 -0.75 4.62 4.51 2uwbB1 TRP 129 HB2 0.17 0.15 0.16 -0.04 3.23 3.67 2uwbB1 TRP 129 HB3 -0.27 0.08 0.06 -0.04 3.23 3.05 2uwbB1 TRP 129 HD1 0.23 -0.01 -0.03 -0.04 7.22 7.36 2uwbB1 TRP 129 HE1 0.22 -0.03 -0.00 -0.04 10.20 10.35 2uwbB1 TRP 129 HE3 -0.65 0.07 0.05 -0.04 7.59 7.01 2uwbB1 TRP 129 HZ2 0.23 0.07 0.00 -0.04 7.44 7.70 2uwbB1 TRP 129 HZ3 0.05 0.05 0.05 -0.04 7.13 7.25 2uwbB1 TRP 129 HH2 0.20 -0.01 0.02 -0.04 7.19 7.35 2uwbB1 PHE 130 H -0.93 0.23 -0.32 -0.55 8.34 6.77 2uwbB1 PHE 130 HA -0.03 0.15 0.50 -0.75 4.62 4.48 2uwbB1 PHE 130 HB2 -0.16 -0.03 0.02 -0.04 3.15 2.93 2uwbB1 PHE 130 HB3 -0.12 0.14 -0.09 -0.04 3.06 2.94 2uwbB1 PHE 130 HD2 -0.96 0.04 -0.49 -0.04 7.28 5.82 2uwbB1 PHE 130 HE2 -0.91 0.03 -0.10 -0.04 7.38 6.36 2uwbB1 PHE 130 HZ -0.43 0.01 -0.07 -0.04 7.32 6.79 2uwbB1 ASP 131 H 0.14 0.18 0.09 -0.55 8.40 8.27 2uwbB1 ASP 131 HA -0.04 0.21 0.75 -0.75 4.63 4.79 2uwbB1 ASP 131 HB2 0.03 0.09 0.08 -0.04 2.71 2.87 2uwbB1 ASP 131 HB3 0.06 -0.02 0.20 -0.04 2.70 2.91 2uwbB1 PRO 132 HA 0.11 0.15 0.31 -0.51 4.44 4.49 2uwbB1 PRO 132 HB2 -0.39 0.01 0.04 -0.04 2.28 1.89 2uwbB1 PRO 132 HB3 -0.08 0.05 0.03 -0.04 2.02 1.97 2uwbB1 PRO 132 HG2 -0.42 0.03 -0.04 -0.04 2.03 1.56 2uwbB1 PRO 132 HG3 -0.25 0.07 0.03 -0.04 2.03 1.84 2uwbB1 PRO 132 HD2 -0.03 0.04 0.21 -0.04 3.68 3.86 2uwbB1 PRO 132 HD3 -0.21 0.39 0.30 -0.04 3.65 4.09 2uwbB1 THR 133 H -0.04 0.02 -0.44 -0.55 8.28 7.28 2uwbB1 THR 133 HA -0.14 0.23 0.89 -0.75 4.39 4.62 2uwbB1 THR 133 HB -0.02 0.06 -0.09 -0.04 4.32 4.22 2uwbB1 THR 133 HG23 0.06 -0.03 -0.39 -0.04 1.22 0.82 2uwbB1 GLN 134 H 0.02 0.33 -0.12 -0.55 8.47 8.16 2uwbB1 GLN 134 HA -0.02 0.13 0.52 -0.75 4.36 4.24 2uwbB1 GLN 134 HB2 0.06 0.07 0.12 -0.04 2.15 2.36 2uwbB1 GLN 134 HB3 0.02 -0.01 0.07 -0.04 2.02 2.06 2uwbB1 GLN 134 HG2 0.02 -0.11 -0.04 -0.04 2.40 2.22 2uwbB1 GLN 134 HG3 0.02 0.01 0.02 -0.04 2.39 2.40 2uwbB1 GLN 134 HE21 -0.01 0.01 -0.09 -0.04 6.97 6.84 2uwbB1 GLN 134 HE22 -0.00 -0.10 -0.21 -0.04 7.69 7.34 2uwbB1 ASP 135 H 0.03 0.25 -0.05 -0.55 8.40 8.09 2uwbB1 ASP 135 HA -0.06 0.10 0.40 -0.75 4.63 4.33 2uwbB1 ASP 135 HB2 -0.04 -0.02 -0.22 -0.04 2.71 2.39 2uwbB1 ASP 135 HB3 -0.19 0.09 -0.11 -0.04 2.70 2.44 2uwbB1 TYR 136 H 0.14 0.07 0.06 -0.55 8.29 8.01 2uwbB1 TYR 136 HA -0.07 0.29 0.47 -0.75 4.56 4.49 2uwbB1 TYR 136 HB2 -0.14 -0.04 0.01 -0.04 3.06 2.84 2uwbB1 TYR 136 HB3 -0.12 -0.02 -0.17 -0.04 2.98 2.63 2uwbB1 TYR 136 HD2 -0.10 0.00 -0.35 -0.04 7.15 6.66 2uwbB1 TYR 136 HE2 -0.06 -0.01 -0.28 -0.04 6.85 6.46 2uwbB1 HIS 137 H 0.11 0.61 0.39 -0.55 8.41 8.97 2uwbB1 HIS 137 HA -0.25 0.13 0.74 -0.75 4.63 4.49 2uwbB1 HIS 137 HB2 -0.19 0.07 0.07 -0.04 3.26 3.17 2uwbB1 HIS 137 HB3 -0.64 -0.05 0.09 -0.04 3.20 2.56 2uwbB1 HIS 137 HD2 -0.17 0.22 -0.30 -0.04 6.97 6.68 2uwbB1 HIS 137 HE1 -0.62 0.01 -0.07 -0.04 7.75 7.02 2uwbB1 ASN 138 H -0.23 0.11 0.20 -0.55 8.53 8.07 2uwbB1 ASN 138 HA -0.07 0.28 0.79 -0.75 4.76 5.01 2uwbB1 ASN 138 HB2 -0.07 0.05 0.02 -0.04 2.88 2.84 2uwbB1 ASN 138 HB3 -0.03 -0.19 0.15 -0.04 2.79 2.67 2uwbB1 ASN 138 HD21 0.06 0.03 -0.14 -0.04 7.03 6.94 2uwbB1 ASN 138 HD22 -0.01 0.02 -0.14 -0.04 7.74 7.57 2uwbB1 TYR 139 H 0.11 0.68 0.45 -0.55 8.29 8.98 2uwbB1 TYR 139 HA 0.24 0.32 1.04 -0.75 4.56 5.41 2uwbB1 TYR 139 HB2 0.13 -0.00 0.15 -0.04 3.06 3.29 2uwbB1 TYR 139 HB3 0.28 0.02 0.11 -0.04 2.98 3.34 2uwbB1 TYR 139 HD2 0.18 0.06 0.03 -0.04 7.15 7.38 2uwbB1 TYR 139 HE2 0.13 0.07 -0.00 -0.04 6.85 7.01 2uwbB1 ALA 140 H 0.41 0.57 0.38 -0.55 8.40 9.22 2uwbB1 ALA 140 HA 0.25 0.31 1.03 -0.75 4.34 5.17 2uwbB1 ALA 140 HB3 -0.03 -0.03 -0.16 -0.04 1.41 1.15 2uwbB1 ILE 141 H 0.26 0.78 0.38 -0.55 8.25 9.12 2uwbB1 ILE 141 HA 0.13 0.21 0.98 -0.75 4.18 4.75 2uwbB1 ILE 141 HB 0.25 -0.03 0.13 -0.04 1.89 2.19 2uwbB1 ILE 141 HG12 0.18 0.04 -0.08 -0.04 1.49 1.60 2uwbB1 ILE 141 HG13 0.40 -0.07 -0.31 -0.04 1.21 1.19 2uwbB1 ILE 141 HG23 -0.08 -0.00 -0.18 -0.04 0.93 0.63 2uwbB1 ILE 141 HD13 0.16 0.01 -0.11 -0.04 0.88 0.89 2uwbB1 TYR 142 H 0.33 0.75 0.35 -0.55 8.29 9.16 2uwbB1 TYR 142 HA 0.29 0.21 1.07 -0.75 4.56 5.38 2uwbB1 TYR 142 HB2 0.54 -0.04 0.01 -0.04 3.06 3.53 2uwbB1 TYR 142 HB3 0.40 -0.03 0.22 -0.04 2.98 3.52 2uwbB1 TYR 142 HD2 0.29 -0.07 -0.13 -0.04 7.15 7.20 2uwbB1 TYR 142 HE2 0.13 0.06 -0.20 -0.04 6.85 6.80 2uwbB1 TRP 143 H 0.04 0.66 0.32 -0.55 7.97 8.44 2uwbB1 TRP 143 HA -0.04 0.24 1.05 -0.75 4.62 5.12 2uwbB1 TRP 143 HB2 0.00 -0.02 -0.16 -0.04 3.23 3.01 2uwbB1 TRP 143 HB3 0.15 -0.05 0.04 -0.04 3.23 3.33 2uwbB1 TRP 143 HD1 -0.03 0.02 -0.01 -0.04 7.22 7.16 2uwbB1 TRP 143 HE1 -0.11 0.40 -0.01 -0.04 10.20 10.43 2uwbB1 TRP 143 HE3 0.19 -0.10 -0.24 -0.04 7.59 7.40 2uwbB1 TRP 143 HZ2 0.02 0.07 -0.31 -0.04 7.44 7.17 2uwbB1 TRP 143 HZ3 0.09 -0.07 -0.42 -0.04 7.13 6.69 2uwbB1 TRP 143 HH2 0.03 -0.02 -0.11 -0.04 7.19 7.05 2uwbB1 THR 144 H -0.01 0.62 0.38 -0.55 8.28 8.72 2uwbB1 THR 144 HA -0.44 0.21 0.91 -0.75 4.39 4.31 2uwbB1 THR 144 HB -0.13 0.07 0.19 -0.04 4.32 4.40 2uwbB1 THR 144 HG23 -0.45 0.01 -0.17 -0.04 1.22 0.57 2uwbB1 PRO 145 HA 0.11 0.19 0.56 -0.51 4.44 4.79 2uwbB1 PRO 145 HB2 -0.07 -0.02 0.05 -0.04 2.28 2.20 2uwbB1 PRO 145 HB3 -0.03 0.04 0.14 -0.04 2.02 2.13 2uwbB1 PRO 145 HG2 -0.10 0.03 0.09 -0.04 2.03 2.01 2uwbB1 PRO 145 HG3 -0.16 0.14 0.08 -0.04 2.03 2.05 2uwbB1 PRO 145 HD2 -0.13 0.06 0.22 -0.04 3.68 3.79 2uwbB1 PRO 145 HD3 -0.28 0.16 0.23 -0.04 3.65 3.72 2uwbB1 SER 146 H -0.05 -0.03 -0.39 -0.55 8.46 7.44 2uwbB1 SER 146 HA -0.26 0.26 1.02 -0.75 4.49 4.76 2uwbB1 SER 146 HB2 -0.04 -0.01 0.08 -0.04 3.95 3.94 2uwbB1 SER 146 HB3 -0.06 0.01 -0.02 -0.04 3.93 3.82 2uwbB1 GLU 147 H 0.15 0.22 0.07 -0.55 8.60 8.50 2uwbB1 GLU 147 HA 0.30 0.19 0.77 -0.75 4.29 4.80 2uwbB1 GLU 147 HB2 0.24 0.03 -0.11 -0.04 2.09 2.21 2uwbB1 GLU 147 HB3 0.13 0.09 -0.32 -0.04 1.99 1.86 2uwbB1 GLU 147 HG2 0.22 -0.13 -0.14 -0.04 2.34 2.24 2uwbB1 GLU 147 HG3 0.38 0.00 -0.40 -0.04 2.34 2.29 2uwbB1 ILE 148 H 0.47 0.63 0.32 -0.55 8.25 9.12 2uwbB1 ILE 148 HA 0.28 0.38 1.09 -0.75 4.18 5.17 2uwbB1 ILE 148 HB 0.29 -0.04 0.20 -0.04 1.89 2.30 2uwbB1 ILE 148 HG12 0.21 -0.00 0.08 -0.04 1.49 1.74 2uwbB1 ILE 148 HG13 0.43 -0.02 -0.28 -0.04 1.21 1.30 2uwbB1 ILE 148 HG23 -0.37 -0.01 -0.12 -0.04 0.93 0.39 2uwbB1 ILE 148 HD13 -0.21 0.00 0.02 -0.04 0.88 0.64 2uwbB1 ILE 149 H 0.27 0.60 0.34 -0.55 8.25 8.91 2uwbB1 ILE 149 HA 0.16 0.31 1.14 -0.75 4.18 5.04 2uwbB1 ILE 149 HB 0.27 -0.06 0.04 -0.04 1.89 2.10 2uwbB1 ILE 149 HG12 0.15 0.04 -0.08 -0.04 1.49 1.57 2uwbB1 ILE 149 HG13 0.35 -0.08 -0.47 -0.04 1.21 0.96 2uwbB1 ILE 149 HG23 -0.48 0.02 -0.07 -0.04 0.93 0.35 2uwbB1 ILE 149 HD13 0.15 -0.01 -0.12 -0.04 0.88 0.86 2uwbB1 PHE 150 H 0.35 0.55 0.35 -0.55 8.34 9.04 2uwbB1 PHE 150 HA 0.23 0.30 1.13 -0.75 4.62 5.52 2uwbB1 PHE 150 HB2 0.11 -0.10 0.13 -0.04 3.15 3.26 2uwbB1 PHE 150 HB3 0.18 0.05 0.04 -0.04 3.06 3.29 2uwbB1 PHE 150 HD2 0.15 0.05 -0.05 -0.04 7.28 7.39 2uwbB1 PHE 150 HE2 0.09 0.03 -0.16 -0.04 7.38 7.30 2uwbB1 PHE 150 HZ -0.02 0.04 -0.03 -0.04 7.32 7.28 2uwbB1 PHE 151 H 0.51 0.60 0.34 -0.55 8.34 9.23 2uwbB1 PHE 151 HA 0.28 0.34 0.83 -0.75 4.62 5.32 2uwbB1 PHE 151 HB2 0.25 -0.06 -0.01 -0.04 3.15 3.28 2uwbB1 PHE 151 HB3 0.23 -0.14 -0.27 -0.04 3.06 2.83 2uwbB1 PHE 151 HD2 0.21 0.02 -0.52 -0.04 7.28 6.96 2uwbB1 PHE 151 HE2 0.13 0.04 -0.11 -0.04 7.38 7.40 2uwbB1 PHE 151 HZ 0.00 0.02 -0.08 -0.04 7.32 7.21 2uwbB1 VAL 152 H 0.42 0.77 0.22 -0.55 8.24 9.11 2uwbB1 VAL 152 HA 0.15 0.29 0.96 -0.75 4.13 4.78 2uwbB1 VAL 152 HB 0.54 0.06 0.17 -0.04 2.12 2.84 2uwbB1 VAL 152 HG13 0.07 -0.00 -0.06 -0.04 0.97 0.94 2uwbB1 VAL 152 HG23 0.40 -0.00 -0.07 -0.04 0.95 1.23 2uwbB1 ASP 153 H -0.02 0.71 0.23 -0.55 8.40 8.77 2uwbB1 ASP 153 HA 0.04 -0.05 0.36 -0.75 4.63 4.23 2uwbB1 ASP 153 HB2 0.29 0.17 -0.02 -0.04 2.71 3.11 2uwbB1 ASP 153 HB3 0.13 0.02 0.23 -0.04 2.70 3.04 2uwbB1 ASP 154 H 0.21 0.04 -0.36 -0.55 8.40 7.75 2uwbB1 ASP 154 HA 0.17 -0.06 0.12 -0.75 4.63 4.12 2uwbB1 ASP 154 HB2 0.24 0.25 -0.11 -0.04 2.71 3.05 2uwbB1 ASP 154 HB3 0.06 0.14 0.26 -0.04 2.70 3.12 2uwbB1 VAL 155 H 0.36 0.52 -0.67 -0.55 8.24 7.90 2uwbB1 VAL 155 HA 0.21 0.15 0.83 -0.75 4.13 4.58 2uwbB1 VAL 155 HB 0.42 0.05 0.16 -0.04 2.12 2.71 2uwbB1 VAL 155 HG13 0.05 0.02 -0.13 -0.04 0.97 0.87 2uwbB1 VAL 155 HG23 0.13 0.03 0.01 -0.04 0.95 1.07 2uwbB1 PRO 156 HA -0.25 0.23 0.73 -0.51 4.44 4.64 2uwbB1 PRO 156 HB2 -0.07 -0.02 -0.02 -0.04 2.28 2.13 2uwbB1 PRO 156 HB3 -0.52 -0.01 0.03 -0.04 2.02 1.48 2uwbB1 PRO 156 HG2 0.05 0.10 0.07 -0.04 2.03 2.21 2uwbB1 PRO 156 HG3 0.11 -0.03 0.06 -0.04 2.03 2.13 2uwbB1 PRO 156 HD2 0.12 0.11 0.29 -0.04 3.68 4.15 2uwbB1 PRO 156 HD3 0.27 0.27 0.27 -0.04 3.65 4.41 2uwbB1 ILE 157 H 0.11 0.57 0.41 -0.55 8.25 8.79 2uwbB1 ILE 157 HA 0.18 0.23 0.96 -0.75 4.18 4.80 2uwbB1 ILE 157 HB 0.22 0.01 0.08 -0.04 1.89 2.15 2uwbB1 ILE 157 HG12 0.25 0.02 -0.14 -0.04 1.49 1.59 2uwbB1 ILE 157 HG13 0.12 0.00 -0.28 -0.04 1.21 1.02 2uwbB1 ILE 157 HG23 0.40 0.02 -0.08 -0.04 0.93 1.24 2uwbB1 ILE 157 HD13 0.16 -0.01 -0.12 -0.04 0.88 0.87 2uwbB1 ARG 158 H 0.14 0.20 0.25 -0.55 8.46 8.49 2uwbB1 ARG 158 HA 0.13 0.10 0.52 -0.75 4.34 4.34 2uwbB1 ARG 158 HB2 0.06 0.19 -0.08 -0.04 1.90 2.03 2uwbB1 ARG 158 HB3 0.12 -0.10 -0.05 -0.04 1.80 1.73 2uwbB1 ARG 158 HG2 0.35 -0.03 -0.39 -0.04 1.67 1.56 2uwbB1 ARG 158 HG3 0.17 0.05 0.01 -0.04 1.67 1.86 2uwbB1 ARG 158 HD2 -0.02 0.01 -0.03 -0.04 3.22 3.14 2uwbB1 ARG 158 HD3 -0.30 -0.07 -0.10 -0.04 3.22 2.71 2uwbB1 ARG 159 H 0.16 0.27 0.17 -0.55 8.46 8.52 2uwbB1 ARG 159 HA 0.24 0.30 1.06 -0.75 4.34 5.19 2uwbB1 ARG 159 HB2 0.11 -0.05 -0.00 -0.04 1.90 1.92 2uwbB1 ARG 159 HB3 0.11 -0.01 0.11 -0.04 1.80 1.97 2uwbB1 ARG 159 HG2 0.14 0.02 -0.26 -0.04 1.67 1.53 2uwbB1 ARG 159 HG3 0.19 0.08 -0.05 -0.04 1.67 1.85 2uwbB1 ARG 159 HD2 0.10 -0.06 -0.06 -0.04 3.22 3.16 2uwbB1 ARG 159 HD3 0.08 -0.00 -0.05 -0.04 3.22 3.21 2uwbB1 TYR 160 H 0.38 0.80 0.27 -0.55 8.29 9.20 2uwbB1 TYR 160 HA 0.20 0.20 0.89 -0.75 4.56 5.09 2uwbB1 TYR 160 HB2 0.31 -0.04 -0.03 -0.04 3.06 3.26 2uwbB1 TYR 160 HB3 0.28 -0.08 0.23 -0.04 2.98 3.37 2uwbB1 TYR 160 HD2 0.29 -0.07 -0.04 -0.04 7.15 7.29 2uwbB1 TYR 160 HE2 0.21 0.02 0.05 -0.04 6.85 7.08 2uwbB1 PRO 161 HA 0.12 0.11 0.77 -0.51 4.44 4.93 2uwbB1 PRO 161 HB2 -0.03 0.09 -0.06 -0.04 2.28 2.23 2uwbB1 PRO 161 HB3 0.03 -0.03 0.07 -0.04 2.02 2.04 2uwbB1 PRO 161 HG2 -0.07 0.06 -0.01 -0.04 2.03 1.96 2uwbB1 PRO 161 HG3 -0.01 0.01 0.02 -0.04 2.03 2.01 2uwbB1 PRO 161 HD2 -0.14 0.12 0.21 -0.04 3.68 3.83 2uwbB1 PRO 161 HD3 0.05 0.19 -0.06 -0.04 3.65 3.78 2uwbB1 ARG 162 H -0.21 0.52 0.19 -0.55 8.46 8.40 2uwbB1 ARG 162 HA -0.17 0.06 0.60 -0.75 4.34 4.08 2uwbB1 ARG 162 HB2 -1.35 0.05 -0.06 -0.04 1.90 0.50 2uwbB1 ARG 162 HB3 -0.37 -0.01 0.22 -0.04 1.80 1.60 2uwbB1 ARG 162 HG2 -0.17 -0.10 -0.32 -0.04 1.67 1.04 2uwbB1 ARG 162 HG3 -0.26 0.01 -0.18 -0.04 1.67 1.20 2uwbB1 ARG 162 HD2 -0.52 0.17 0.01 -0.04 3.22 2.84 2uwbB1 ARG 162 HD3 -0.29 -0.00 0.07 -0.04 3.22 2.96 2uwbB1 LYS 163 H -0.01 0.24 0.13 -0.55 8.42 8.22 2uwbB1 LYS 163 HA -0.04 0.15 0.74 -0.75 4.32 4.42 2uwbB1 LYS 163 HB2 -0.02 -0.04 0.06 -0.04 1.87 1.82 2uwbB1 LYS 163 HB3 -0.02 0.01 0.05 -0.04 1.79 1.78 2uwbB1 LYS 163 HG2 -0.07 -0.06 -0.27 -0.04 1.46 1.02 2uwbB1 LYS 163 HG3 -0.12 0.10 0.01 -0.04 1.46 1.42 2uwbB1 LYS 163 HD2 -0.04 0.06 0.06 -0.04 1.69 1.73 2uwbB1 LYS 163 HD3 -0.04 -0.08 0.01 -0.04 1.68 1.53 2uwbB1 LYS 163 HE2 -0.05 -0.11 0.01 -0.04 2.99 2.79 2uwbB1 LYS 163 HE3 -0.09 0.07 0.10 -0.04 2.99 3.03 2uwbB1 SER 164 H 0.06 0.25 0.05 -0.55 8.46 8.28 2uwbB1 SER 164 HA 0.02 0.14 0.38 -0.75 4.49 4.28 2uwbB1 SER 164 HB2 0.04 -0.08 0.09 -0.04 3.95 3.96 2uwbB1 SER 164 HB3 0.03 0.23 -0.13 -0.04 3.93 4.02 2uwbB1 ASP 165 H 0.05 0.18 0.11 -0.55 8.40 8.19 2uwbB1 ASP 165 HA 0.13 0.17 0.46 -0.75 4.63 4.63 2uwbB1 ASP 165 HB2 0.05 -0.04 0.13 -0.04 2.71 2.81 2uwbB1 ASP 165 HB3 0.07 0.06 0.06 -0.04 2.70 2.85 2uwbB1 ALA 166 H 0.07 0.04 -0.17 -0.55 8.40 7.79 2uwbB1 ALA 166 HA 0.06 0.11 0.24 -0.75 4.34 4.00 2uwbB1 ALA 166 HB3 0.04 0.01 0.03 -0.04 1.41 1.45 2uwbB1 THR 167 H 0.14 0.17 -0.59 -0.55 8.28 7.46 2uwbB1 THR 167 HA 0.13 0.25 0.89 -0.75 4.39 4.91 2uwbB1 THR 167 HB 0.20 0.01 0.14 -0.04 4.32 4.63 2uwbB1 THR 167 HG23 0.09 -0.02 -0.17 -0.04 1.22 1.08 2uwbB1 PHE 168 H 0.25 0.42 -0.16 -0.55 8.34 8.30 2uwbB1 PHE 168 HA 0.30 0.22 0.90 -0.75 4.62 5.28 2uwbB1 PHE 168 HB2 0.16 -0.11 -0.13 -0.04 3.15 3.03 2uwbB1 PHE 168 HB3 0.14 -0.02 -0.04 -0.04 3.06 3.10 2uwbB1 PHE 168 HD2 0.26 -0.01 -0.33 -0.04 7.28 7.16 2uwbB1 PHE 168 HE2 0.27 0.09 -0.13 -0.04 7.38 7.57 2uwbB1 PHE 168 HZ 0.27 -0.01 -0.23 -0.04 7.32 7.31 2uwbB1 PRO 169 HA 0.03 -0.03 0.62 -0.51 4.44 4.54 2uwbB1 PRO 169 HB2 -0.12 0.06 0.06 -0.04 2.28 2.23 2uwbB1 PRO 169 HB3 -0.19 -0.06 0.01 -0.04 2.02 1.74 2uwbB1 PRO 169 HG2 -0.46 0.01 0.02 -0.04 2.03 1.56 2uwbB1 PRO 169 HG3 -0.27 0.08 0.00 -0.04 2.03 1.80 2uwbB1 PRO 169 HD2 -1.64 0.12 0.11 -0.04 3.68 2.23 2uwbB1 PRO 169 HD3 -0.42 0.19 0.17 -0.04 3.65 3.55 2uwbB1 LEU 170 H 0.17 0.11 0.25 -0.55 8.37 8.35 2uwbB1 LEU 170 HA 0.32 0.27 0.88 -0.75 4.35 5.07 2uwbB1 LEU 170 HB2 0.15 -0.03 0.08 -0.04 1.64 1.80 2uwbB1 LEU 170 HB3 0.14 -0.03 0.15 -0.04 1.64 1.86 2uwbB1 LEU 170 HG 0.38 0.10 -0.35 -0.04 1.64 1.73 2uwbB1 LEU 170 HD13 0.13 -0.03 0.02 -0.04 0.93 1.02 2uwbB1 LEU 170 HD23 0.28 0.04 -0.07 -0.04 0.89 1.10 2uwbB1 ARG 171 H 0.20 -0.00 0.00 -0.55 8.46 8.11 2uwbB1 ARG 171 HA 0.15 0.21 0.85 -0.75 4.34 4.79 2uwbB1 ARG 171 HB2 0.10 -0.07 0.02 -0.04 1.90 1.91 2uwbB1 ARG 171 HB3 0.14 0.05 0.09 -0.04 1.80 2.05 2uwbB1 ARG 171 HG2 0.04 0.06 -0.06 -0.04 1.67 1.67 2uwbB1 ARG 171 HG3 0.04 -0.11 -0.05 -0.04 1.67 1.50 2uwbB1 ARG 171 HD2 -0.19 0.03 0.01 -0.04 3.22 3.02 2uwbB1 ARG 171 HD3 -0.15 0.01 -0.01 -0.04 3.22 3.03 2uwbB1 PRO 172 HA 0.39 0.28 0.51 -0.51 4.44 5.12 2uwbB1 PRO 172 HB2 -0.01 -0.07 -0.04 -0.04 2.28 2.11 2uwbB1 PRO 172 HB3 -0.02 -0.01 -0.11 -0.04 2.02 1.84 2uwbB1 PRO 172 HG2 0.04 -0.01 0.04 -0.04 2.03 2.06 2uwbB1 PRO 172 HG3 0.06 0.08 0.03 -0.04 2.03 2.15 2uwbB1 PRO 172 HD2 0.15 0.05 0.18 -0.04 3.68 4.02 2uwbB1 PRO 172 HD3 0.12 0.17 0.24 -0.04 3.65 4.14 2uwbB1 LEU 173 H 0.24 0.61 0.32 -0.55 8.37 8.99 2uwbB1 LEU 173 HA 0.06 0.12 0.71 -0.75 4.35 4.48 2uwbB1 LEU 173 HB2 -0.44 0.00 -0.06 -0.04 1.64 1.11 2uwbB1 LEU 173 HB3 -0.22 -0.09 -0.04 -0.04 1.64 1.25 2uwbB1 LEU 173 HG -0.34 0.25 -0.43 -0.04 1.64 1.08 2uwbB1 LEU 173 HD13 -1.43 -0.02 -0.24 -0.04 0.93 -0.79 2uwbB1 LEU 173 HD23 -0.09 -0.02 -0.30 -0.04 0.89 0.44 2uwbB1 TRP 174 H 0.41 0.56 0.34 -0.55 7.97 8.73 2uwbB1 TRP 174 HA 0.01 0.22 1.02 -0.75 4.62 5.11 2uwbB1 TRP 174 HB2 -0.27 -0.04 0.03 -0.04 3.23 2.91 2uwbB1 TRP 174 HB3 -0.31 0.07 0.17 -0.04 3.23 3.11 2uwbB1 TRP 174 HD1 0.08 0.09 0.16 -0.04 7.22 7.51 2uwbB1 TRP 174 HE1 -0.01 -0.01 -0.06 -0.04 10.20 10.08 2uwbB1 TRP 174 HE3 -0.16 0.19 -0.30 -0.04 7.59 7.28 2uwbB1 TRP 174 HZ2 -0.05 -0.01 -0.06 -0.04 7.44 7.28 2uwbB1 TRP 174 HZ3 -0.12 0.28 -0.29 -0.04 7.13 6.96 2uwbB1 TRP 174 HH2 -0.07 -0.00 -0.05 -0.04 7.19 7.03 2uwbB1 VAL 175 H 0.09 0.18 0.27 -0.55 8.24 8.24 2uwbB1 VAL 175 HA -0.22 0.27 1.02 -0.75 4.13 4.45 2uwbB1 VAL 175 HB 0.22 -0.09 0.11 -0.04 2.12 2.32 2uwbB1 VAL 175 HG13 -0.11 0.02 -0.06 -0.04 0.97 0.78 2uwbB1 VAL 175 HG23 -0.19 0.02 -0.03 -0.04 0.95 0.70 2uwbB1 TYR 176 H -0.39 0.87 0.45 -0.55 8.29 8.68 2uwbB1 TYR 176 HA -0.42 0.25 0.95 -0.75 4.56 4.59 2uwbB1 TYR 176 HB2 -1.86 -0.06 -0.11 -0.04 3.06 0.99 2uwbB1 TYR 176 HB3 -0.63 0.02 0.02 -0.04 2.98 2.35 2uwbB1 TYR 176 HD2 -0.22 0.07 -0.20 -0.04 7.15 6.76 2uwbB1 TYR 176 HE2 -0.04 0.08 -0.11 -0.04 6.85 6.75 2uwbB1 GLY 177 H -0.98 0.51 0.31 -0.55 8.43 7.72 2uwbB1 GLY 177 HA2 0.01 0.10 0.38 -0.51 4.01 3.99 2uwbB1 GLY 177 HA3 -0.74 0.07 0.40 -0.51 4.01 3.24 2uwbB1 SER 178 H 0.33 0.34 0.27 -0.55 8.46 8.84 2uwbB1 SER 178 HA -0.00 0.20 0.79 -0.75 4.49 4.73 2uwbB1 SER 178 HB2 0.43 0.10 0.06 -0.04 3.95 4.50 2uwbB1 SER 178 HB3 0.22 -0.00 -0.22 -0.04 3.93 3.89 2uwbB1 VAL 179 H 0.25 0.51 0.34 -0.55 8.24 8.79 2uwbB1 VAL 179 HA 0.31 0.41 0.96 -0.75 4.13 5.06 2uwbB1 VAL 179 HB 0.25 -0.08 0.05 -0.04 2.12 2.31 2uwbB1 VAL 179 HG13 0.22 0.05 -0.10 -0.04 0.97 1.09 2uwbB1 VAL 179 HG23 0.30 -0.00 -0.10 -0.04 0.95 1.10 2uwbB1 TRP 180 H 0.05 0.63 0.33 -0.55 7.97 8.43 2uwbB1 TRP 180 HA 0.18 0.10 0.76 -0.75 4.62 4.91 2uwbB1 TRP 180 HB2 0.14 -0.04 0.05 -0.04 3.23 3.33 2uwbB1 TRP 180 HB3 0.29 0.08 -0.26 -0.04 3.23 3.31 2uwbB1 TRP 180 HD1 0.20 -0.03 -0.39 -0.04 7.22 6.96 2uwbB1 TRP 180 HE1 0.07 0.01 -0.23 -0.04 10.20 10.00 2uwbB1 TRP 180 HE3 0.04 0.11 -0.30 -0.04 7.59 7.39 2uwbB1 TRP 180 HZ2 0.18 0.01 -0.16 -0.04 7.44 7.43 2uwbB1 TRP 180 HZ3 0.11 0.02 -0.08 -0.04 7.13 7.15 2uwbB1 TRP 180 HH2 0.47 0.01 -0.11 -0.04 7.19 7.51 2uwbB1 ASP 181 H 0.41 0.18 0.14 -0.55 8.40 8.58 2uwbB1 ASP 181 HA -0.17 0.18 0.64 -0.75 4.63 4.53 2uwbB1 ASP 181 HB2 0.22 0.04 0.03 -0.04 2.71 2.96 2uwbB1 ASP 181 HB3 0.21 0.02 0.20 -0.04 2.70 3.09 2uwbB1 ALA 182 H -0.58 0.73 0.39 -0.55 8.40 8.40 2uwbB1 ALA 182 HA -0.18 0.16 0.79 -0.75 4.34 4.36 2uwbB1 ALA 182 HB3 -1.61 0.01 0.04 -0.04 1.41 -0.19 2uwbB1 SER 183 H -0.12 0.18 -0.21 -0.55 8.46 7.77 2uwbB1 SER 183 HA -0.20 -0.00 0.33 -0.75 4.49 3.86 2uwbB1 SER 183 HB2 -0.01 0.04 0.10 -0.04 3.95 4.04 2uwbB1 SER 183 HB3 -0.02 0.14 -0.02 -0.04 3.93 3.98 2uwbB1 SER 184 H 0.01 0.05 -0.28 -0.55 8.46 7.69 2uwbB1 SER 184 HA 0.04 0.15 0.30 -0.75 4.49 4.23 2uwbB1 SER 184 HB2 0.13 0.07 0.03 -0.04 3.95 4.14 2uwbB1 SER 184 HB3 0.11 -0.03 0.04 -0.04 3.93 4.01 2uwbB1 TRP 185 H -0.20 0.29 -0.29 -0.55 7.97 7.22 2uwbB1 TRP 185 HA -0.04 0.22 0.55 -0.75 4.62 4.59 2uwbB1 TRP 185 HB2 -0.04 -0.01 -0.05 -0.04 3.23 3.09 2uwbB1 TRP 185 HB3 -0.01 0.05 -0.32 -0.04 3.23 2.90 2uwbB1 TRP 185 HD1 0.05 -0.05 -0.14 -0.04 7.22 7.04 2uwbB1 TRP 185 HE1 0.27 -0.02 -0.08 -0.04 10.20 10.34 2uwbB1 TRP 185 HE3 -0.06 0.01 -0.30 -0.04 7.59 7.19 2uwbB1 TRP 185 HZ2 0.28 -0.02 -0.13 -0.04 7.44 7.53 2uwbB1 TRP 185 HZ3 -0.05 0.03 -0.12 -0.04 7.13 6.94 2uwbB1 TRP 185 HH2 0.03 -0.00 -0.15 -0.04 7.19 7.03 2uwbB1 ALA 186 H -0.65 0.51 0.10 -0.55 8.40 7.81 2uwbB1 ALA 186 HA -0.76 0.07 0.13 -0.75 4.34 3.02 2uwbB1 ALA 186 HB3 -0.78 -0.04 -0.07 -0.04 1.41 0.48 2uwbB1 THR 187 H -0.17 0.17 -0.22 -0.55 8.28 7.51 2uwbB1 THR 187 HA -0.09 0.26 0.85 -0.75 4.39 4.66 2uwbB1 THR 187 HB -0.10 0.24 0.11 -0.04 4.32 4.52 2uwbB1 THR 187 HG23 -0.11 0.00 -0.09 -0.04 1.22 0.98 2uwbB1 GLU 188 H 0.01 0.28 0.15 -0.55 8.60 8.49 2uwbB1 GLU 188 HA 0.03 0.10 0.31 -0.75 4.29 3.98 2uwbB1 GLU 188 HB2 0.13 -0.03 -0.07 -0.04 2.09 2.08 2uwbB1 GLU 188 HB3 0.04 0.04 0.21 -0.04 1.99 2.24 2uwbB1 GLU 188 HG2 0.07 0.07 0.06 -0.04 2.34 2.49 2uwbB1 GLU 188 HG3 0.08 -0.01 -0.00 -0.04 2.34 2.36 2uwbB1 ASN 189 H 0.04 0.18 -0.28 -0.55 8.53 7.93 2uwbB1 ASN 189 HA 0.11 0.21 0.23 -0.75 4.76 4.55 2uwbB1 ASN 189 HB2 0.02 -0.05 -0.10 -0.04 2.88 2.70 2uwbB1 ASN 189 HB3 0.01 0.10 0.06 -0.04 2.79 2.92 2uwbB1 ASN 189 HD21 0.01 -0.03 0.04 -0.04 7.03 7.00 2uwbB1 ASN 189 HD22 0.01 0.00 0.06 -0.04 7.74 7.77 2uwbB1 GLY 190 H -0.01 0.08 -0.68 -0.55 8.43 7.26 2uwbB1 GLY 190 HA2 -0.04 0.06 -0.01 -0.51 4.01 3.52 2uwbB1 GLY 190 HA3 0.01 0.31 0.33 -0.51 4.01 4.15 2uwbB1 LYS 191 H -0.07 0.38 -0.35 -0.55 8.42 7.83 2uwbB1 LYS 191 HA -0.19 0.03 0.44 -0.75 4.32 3.86 2uwbB1 LYS 191 HB2 -0.16 0.11 0.12 -0.04 1.87 1.90 2uwbB1 LYS 191 HB3 -0.29 -0.07 0.09 -0.04 1.79 1.48 2uwbB1 LYS 191 HG2 -1.24 -0.06 -0.18 -0.04 1.46 -0.05 2uwbB1 LYS 191 HG3 -0.42 -0.02 0.03 -0.04 1.46 1.02 2uwbB1 LYS 191 HD2 -0.16 -0.03 -0.00 -0.04 1.69 1.45 2uwbB1 LYS 191 HD3 -0.13 0.06 0.02 -0.04 1.68 1.58 2uwbB1 LYS 191 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 2uwbB1 LYS 191 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.90 2uwbB1 TYR 192 H -0.04 0.29 -0.14 -0.55 8.29 7.84 2uwbB1 TYR 192 HA 0.01 0.14 0.83 -0.75 4.56 4.78 2uwbB1 TYR 192 HB2 -0.15 -0.08 -0.02 -0.04 3.06 2.77 2uwbB1 TYR 192 HB3 -0.07 0.01 -0.09 -0.04 2.98 2.80 2uwbB1 TYR 192 HD2 -0.01 -0.00 -0.10 -0.04 7.15 7.00 2uwbB1 TYR 192 HE2 -0.01 0.01 -0.06 -0.04 6.85 6.75 2uwbB1 LYS 193 H 0.10 0.16 0.00 -0.55 8.42 8.13 2uwbB1 LYS 193 HA -0.05 0.10 0.62 -0.75 4.32 4.23 2uwbB1 LYS 193 HB2 0.04 0.02 -0.03 -0.04 1.87 1.87 2uwbB1 LYS 193 HB3 0.01 -0.12 0.06 -0.04 1.79 1.69 2uwbB1 LYS 193 HG2 -0.02 0.06 -0.17 -0.04 1.46 1.29 2uwbB1 LYS 193 HG3 -0.02 0.16 -0.36 -0.04 1.46 1.19 2uwbB1 LYS 193 HD2 0.01 0.01 -0.06 -0.04 1.69 1.61 2uwbB1 LYS 193 HD3 0.02 -0.10 -0.06 -0.04 1.68 1.50 2uwbB1 LYS 193 HE2 0.01 -0.04 -0.04 -0.04 2.99 2.87 2uwbB1 LYS 193 HE3 0.01 -0.14 -0.12 -0.04 2.99 2.71 2uwbB1 ALA 194 H -0.08 -0.02 0.05 -0.55 8.40 7.81 2uwbB1 ALA 194 HA -0.19 0.36 0.35 -0.75 4.34 4.11 2uwbB1 ALA 194 HB3 -0.34 -0.02 -0.01 -0.04 1.41 0.99 2uwbB1 ASP 195 H 0.14 0.26 0.04 -0.55 8.40 8.30 2uwbB1 ASP 195 HA 0.09 0.14 0.78 -0.75 4.63 4.88 2uwbB1 ASP 195 HB2 -0.14 0.14 -0.01 -0.04 2.71 2.66 2uwbB1 ASP 195 HB3 -0.15 0.01 0.17 -0.04 2.70 2.69 2uwbB1 TYR 196 H 0.28 0.24 -0.03 -0.55 8.29 8.23 2uwbB1 TYR 196 HA 0.32 0.11 0.21 -0.75 4.56 4.44 2uwbB1 TYR 196 HB2 0.10 0.04 0.06 -0.04 3.06 3.23 2uwbB1 TYR 196 HB3 0.10 0.00 0.11 -0.04 2.98 3.15 2uwbB1 TYR 196 HD2 0.19 0.00 -0.09 -0.04 7.15 7.21 2uwbB1 TYR 196 HE2 0.20 0.03 -0.26 -0.04 6.85 6.78 2uwbB1 ARG 197 H 0.06 0.04 -0.42 -0.55 8.46 7.59 2uwbB1 ARG 197 HA -0.09 0.09 0.59 -0.75 4.34 4.18 2uwbB1 ARG 197 HB2 -0.32 -0.01 -0.00 -0.04 1.90 1.52 2uwbB1 ARG 197 HB3 -0.46 0.05 -0.01 -0.04 1.80 1.34 2uwbB1 ARG 197 HG2 -0.09 0.03 0.04 -0.04 1.67 1.61 2uwbB1 ARG 197 HG3 -0.05 -0.07 0.01 -0.04 1.67 1.51 2uwbB1 ARG 197 HD2 -0.22 0.03 -0.00 -0.04 3.22 2.99 2uwbB1 ARG 197 HD3 -0.10 0.01 0.01 -0.04 3.22 3.09 2uwbB1 TYR 198 H 0.18 0.46 -0.10 -0.55 8.29 8.27 2uwbB1 TYR 198 HA -0.08 0.16 0.75 -0.75 4.56 4.64 2uwbB1 TYR 198 HB2 0.25 0.07 0.10 -0.04 3.06 3.44 2uwbB1 TYR 198 HB3 0.06 0.07 0.19 -0.04 2.98 3.26 2uwbB1 TYR 198 HD2 -0.05 0.09 0.08 -0.04 7.15 7.23 2uwbB1 TYR 198 HE2 -0.24 -0.02 0.02 -0.04 6.85 6.57 2uwbB1 GLN 199 H -0.10 0.19 -0.47 -0.55 8.47 7.55 2uwbB1 GLN 199 HA -1.03 0.00 0.21 -0.75 4.36 2.79 2uwbB1 GLN 199 HB2 0.05 -0.08 0.22 -0.04 2.15 2.30 2uwbB1 GLN 199 HB3 0.17 -0.08 0.15 -0.04 2.02 2.22 2uwbB1 GLN 199 HG2 -0.01 0.13 0.00 -0.04 2.40 2.48 2uwbB1 GLN 199 HG3 -0.01 0.02 -0.28 -0.04 2.39 2.08 2uwbB1 GLN 199 HE21 0.05 -0.10 0.03 -0.04 6.97 6.92 2uwbB1 GLN 199 HE22 0.03 0.07 -0.00 -0.04 7.69 7.75 2uwbB1 PRO 200 HA -0.10 0.10 0.50 -0.51 4.44 4.43 2uwbB1 PRO 200 HB2 0.01 -0.00 -0.14 -0.04 2.28 2.11 2uwbB1 PRO 200 HB3 0.03 -0.05 -0.01 -0.04 2.02 1.95 2uwbB1 PRO 200 HG2 -0.25 0.02 -0.01 -0.04 2.03 1.75 2uwbB1 PRO 200 HG3 -0.37 -0.00 0.01 -0.04 2.03 1.62 2uwbB1 PRO 200 HD2 -0.17 0.14 0.35 -0.04 3.68 3.96 2uwbB1 PRO 200 HD3 -0.14 0.03 0.14 -0.04 3.65 3.65 2uwbB1 PHE 201 H 0.20 0.62 0.32 -0.55 8.34 8.93 2uwbB1 PHE 201 HA 0.07 0.21 0.86 -0.75 4.62 5.00 2uwbB1 PHE 201 HB2 0.11 -0.12 0.18 -0.04 3.15 3.28 2uwbB1 PHE 201 HB3 0.06 0.03 0.02 -0.04 3.06 3.13 2uwbB1 PHE 201 HD2 0.06 0.04 -0.06 -0.04 7.28 7.29 2uwbB1 PHE 201 HE2 -0.18 0.11 -0.13 -0.04 7.38 7.13 2uwbB1 PHE 201 HZ -0.02 0.08 -0.27 -0.04 7.32 7.07 2uwbB1 VAL 202 H 0.14 0.24 0.16 -0.55 8.24 8.22 2uwbB1 VAL 202 HA 0.29 0.22 0.80 -0.75 4.13 4.69 2uwbB1 VAL 202 HB 0.03 -0.01 0.06 -0.04 2.12 2.15 2uwbB1 VAL 202 HG13 0.08 0.00 -0.19 -0.04 0.97 0.82 2uwbB1 VAL 202 HG23 -0.07 0.02 -0.20 -0.04 0.95 0.65 2uwbB1 GLY 203 H 0.27 0.77 0.43 -0.55 8.43 9.34 2uwbB1 GLY 203 HA2 0.01 0.23 0.95 -0.51 4.01 4.68 2uwbB1 GLY 203 HA3 0.21 -0.05 0.35 -0.51 4.01 4.01 2uwbB1 LYS 204 H -0.15 0.51 0.29 -0.55 8.42 8.52 2uwbB1 LYS 204 HA 0.21 0.31 1.16 -0.75 4.32 5.25 2uwbB1 LYS 204 HB2 -0.19 0.04 0.13 -0.04 1.87 1.82 2uwbB1 LYS 204 HB3 0.16 -0.02 0.02 -0.04 1.79 1.90 2uwbB1 LYS 204 HG2 0.10 0.04 -0.02 -0.04 1.46 1.54 2uwbB1 LYS 204 HG3 0.03 -0.06 -0.40 -0.04 1.46 0.99 2uwbB1 LYS 204 HD2 -0.09 0.05 -0.13 -0.04 1.69 1.48 2uwbB1 LYS 204 HD3 0.04 -0.03 -0.09 -0.04 1.68 1.56 2uwbB1 LYS 204 HE2 0.00 -0.01 -0.12 -0.04 2.99 2.82 2uwbB1 LYS 204 HE3 -0.02 0.00 -0.09 -0.04 2.99 2.84 2uwbB1 TYR 205 H 0.33 0.66 0.37 -0.55 8.29 9.10 2uwbB1 TYR 205 HA 0.02 0.41 1.15 -0.75 4.56 5.39 2uwbB1 TYR 205 HB2 0.10 -0.11 0.06 -0.04 3.06 3.07 2uwbB1 TYR 205 HB3 -0.21 0.02 -0.01 -0.04 2.98 2.74 2uwbB1 TYR 205 HD2 0.18 0.01 -0.25 -0.04 7.15 7.06 2uwbB1 TYR 205 HE2 0.39 0.05 -0.12 -0.04 6.85 7.12 2uwbB1 GLU 206 H -0.21 0.75 0.38 -0.55 8.60 8.97 2uwbB1 GLU 206 HA -0.28 0.08 0.67 -0.75 4.29 4.01 2uwbB1 GLU 206 HB2 -0.14 -0.05 0.16 -0.04 2.09 2.02 2uwbB1 GLU 206 HB3 -0.13 0.02 -0.08 -0.04 1.99 1.76 2uwbB1 GLU 206 HG2 -0.71 0.03 -0.13 -0.04 2.34 1.49 2uwbB1 GLU 206 HG3 -0.40 0.02 -0.22 -0.04 2.34 1.69 2uwbB1 ASP 207 H -0.07 0.18 0.16 -0.55 8.40 8.12 2uwbB1 ASP 207 HA 0.01 0.06 0.33 -0.75 4.63 4.28 2uwbB1 ASP 207 HB2 -0.14 0.03 -0.05 -0.04 2.71 2.51 2uwbB1 ASP 207 HB3 -0.05 0.04 0.14 -0.04 2.70 2.80 2uwbB1 PHE 208 H 0.23 0.27 0.02 -0.55 8.34 8.30 2uwbB1 PHE 208 HA 0.14 0.18 0.55 -0.75 4.62 4.74 2uwbB1 PHE 208 HB2 0.21 -0.06 -0.06 -0.04 3.15 3.20 2uwbB1 PHE 208 HB3 0.36 0.06 -0.07 -0.04 3.06 3.37 2uwbB1 PHE 208 HD2 0.15 0.13 -0.06 -0.04 7.28 7.46 2uwbB1 PHE 208 HE2 -0.04 0.04 -0.01 -0.04 7.38 7.32 2uwbB1 PHE 208 HZ -0.16 0.00 -0.10 -0.04 7.32 7.03 2uwbB1 LYS 209 H 0.31 0.68 0.29 -0.55 8.42 9.14 2uwbB1 LYS 209 HA 0.20 0.29 0.84 -0.75 4.32 4.90 2uwbB1 LYS 209 HB2 0.29 -0.17 0.08 -0.04 1.87 2.03 2uwbB1 LYS 209 HB3 0.33 0.02 -0.10 -0.04 1.79 1.99 2uwbB1 LYS 209 HG2 0.13 0.14 -0.30 -0.04 1.46 1.38 2uwbB1 LYS 209 HG3 0.19 -0.12 -0.13 -0.04 1.46 1.36 2uwbB1 LYS 209 HD2 0.12 -0.02 -0.14 -0.04 1.69 1.61 2uwbB1 LYS 209 HD3 0.11 0.16 -0.41 -0.04 1.68 1.49 2uwbB1 LYS 209 HE2 0.03 -0.01 -0.11 -0.04 2.99 2.86 2uwbB1 LYS 209 HE3 0.05 -0.13 -0.06 -0.04 2.99 2.81 2uwbB1 LEU 210 H 0.16 0.32 0.08 -0.55 8.37 8.39 2uwbB1 LEU 210 HA 0.02 0.27 0.80 -0.75 4.35 4.68 2uwbB1 LEU 210 HB2 0.10 0.01 0.14 -0.04 1.64 1.85 2uwbB1 LEU 210 HB3 0.02 -0.04 0.07 -0.04 1.64 1.65 2uwbB1 LEU 210 HG 0.27 -0.03 -0.40 -0.04 1.64 1.44 2uwbB1 LEU 210 HD13 0.04 -0.01 -0.05 -0.04 0.93 0.88 2uwbB1 LEU 210 HD23 0.18 0.02 0.06 -0.04 0.89 1.11 2uwbB1 GLY 211 H -0.01 0.64 0.10 -0.55 8.43 8.62 2uwbB1 GLY 211 HA2 0.01 0.19 0.80 -0.51 4.01 4.50 2uwbB1 GLY 211 HA3 0.02 0.00 0.48 -0.51 4.01 4.00 2uwbB1 SER 212 H -0.02 0.28 0.00 -0.55 8.46 8.17 2uwbB1 SER 212 HA -0.13 0.13 0.87 -0.75 4.49 4.61 2uwbB1 SER 212 HB2 -0.31 -0.01 -0.07 -0.04 3.95 3.52 2uwbB1 SER 212 HB3 -0.37 0.17 0.09 -0.04 3.93 3.78 2uwbB1 CYS 213 H 0.13 0.76 0.26 -0.55 8.50 9.10 2uwbB1 CYS 213 HA 0.10 0.09 0.95 -0.75 4.58 4.96 2uwbB1 CYS 213 HB2 0.02 -0.05 0.05 -0.04 2.97 2.95 2uwbB1 CYS 213 HB3 0.02 0.15 -0.05 -0.04 2.97 3.06 2uwbB1 THR 214 H 0.08 0.12 0.12 -0.55 8.28 8.05 2uwbB1 THR 214 HA -0.22 0.20 0.61 -0.75 4.39 4.23 2uwbB1 THR 214 HB -0.24 0.04 0.21 -0.04 4.32 4.28 2uwbB1 THR 214 HG23 -0.20 0.02 0.01 -0.04 1.22 1.02 2uwbB1 VAL 215 H -0.20 0.47 0.26 -0.55 8.24 8.22 2uwbB1 VAL 215 HA -0.04 0.09 0.34 -0.75 4.13 3.77 2uwbB1 VAL 215 HB -0.13 -0.06 0.09 -0.04 2.12 1.98 2uwbB1 VAL 215 HG13 -0.04 0.02 -0.10 -0.04 0.97 0.81 2uwbB1 VAL 215 HG23 -0.12 0.03 -0.22 -0.04 0.95 0.60 2uwbB1 GLU 216 H -0.09 -0.01 -0.19 -0.55 8.60 7.77 2uwbB1 GLU 216 HA -0.03 0.25 0.60 -0.75 4.29 4.36 2uwbB1 GLU 216 HB2 -0.05 -0.05 0.01 -0.04 2.09 1.97 2uwbB1 GLU 216 HB3 -0.03 0.01 0.11 -0.04 1.99 2.04 2uwbB1 GLU 216 HG2 -0.06 -0.08 -0.05 -0.04 2.34 2.11 2uwbB1 GLU 216 HG3 -0.04 0.00 -0.01 -0.04 2.34 2.25 2uwbB1 ALA 217 H -0.03 0.25 -0.50 -0.55 8.40 7.57 2uwbB1 ALA 217 HA -0.01 -0.07 0.36 -0.75 4.34 3.86 2uwbB1 ALA 217 HB3 0.00 -0.01 0.10 -0.04 1.41 1.47 2uwbB1 ALA 218 H -0.00 0.02 0.17 -0.55 8.40 8.04 2uwbB1 ALA 218 HA -0.01 0.06 0.54 -0.75 4.34 4.18 2uwbB1 ALA 218 HB3 -0.00 -0.01 0.11 -0.04 1.41 1.47 2uwbB1 SER 219 H -0.01 0.09 0.18 -0.55 8.46 8.17 2uwbB1 SER 219 HA -0.01 0.23 0.25 -0.75 4.49 4.20 2uwbB1 SER 219 HB2 -0.01 0.04 0.09 -0.04 3.95 4.03 2uwbB1 SER 219 HB3 -0.01 0.04 0.13 -0.04 3.93 4.05 2uwbB1 SER 220 H -0.00 -0.05 -0.31 -0.55 8.46 7.55 2uwbB1 SER 220 HA -0.00 0.11 0.41 -0.75 4.49 4.25 2uwbB1 SER 220 HB2 0.00 0.02 0.03 -0.04 3.95 3.96 2uwbB1 SER 220 HB3 -0.00 -0.04 0.04 -0.04 3.93 3.88 2uwbB1 CYS 221 H -0.00 0.50 -0.43 -0.55 8.50 8.01 2uwbB1 CYS 221 HA 0.01 -0.02 0.41 -0.75 4.58 4.22 2uwbB1 CYS 221 HB2 0.01 -0.12 0.05 -0.04 2.97 2.86 2uwbB1 CYS 221 HB3 0.00 0.10 0.03 -0.04 2.97 3.06 2uwbB1 ASN 222 H 0.01 0.24 0.21 -0.55 8.53 8.44 2uwbB1 ASN 222 HA -0.02 0.13 0.40 -0.75 4.76 4.51 2uwbB1 ASN 222 HB2 0.01 -0.04 0.01 -0.04 2.88 2.82 2uwbB1 ASN 222 HB3 0.01 0.01 0.04 -0.04 2.79 2.81 2uwbB1 ASN 222 HD21 -0.01 -0.01 -0.15 -0.04 7.03 6.82 2uwbB1 ASN 222 HD22 0.00 -0.02 -0.11 -0.04 7.74 7.57 2uwbB1 PRO 223 HA 0.03 0.07 0.37 -0.51 4.44 4.39 2uwbB1 PRO 223 HB2 0.22 0.08 -0.18 -0.04 2.28 2.36 2uwbB1 PRO 223 HB3 0.08 -0.06 0.02 -0.04 2.02 2.02 2uwbB1 PRO 223 HG2 -0.17 0.07 0.03 -0.04 2.03 1.92 2uwbB1 PRO 223 HG3 -0.09 -0.05 -0.05 -0.04 2.03 1.81 2uwbB1 PRO 223 HD2 -0.02 0.10 0.12 -0.04 3.68 3.83 2uwbB1 PRO 223 HD3 -0.06 0.15 0.08 -0.04 3.65 3.78 2uwbB1 ALA 224 H 0.05 0.17 0.14 -0.55 8.40 8.22 2uwbB1 ALA 224 HA 0.02 0.00 0.52 -0.75 4.34 4.13 2uwbB1 ALA 224 HB3 -0.05 0.01 0.06 -0.04 1.41 1.39 2uwbB1 SER 225 H 0.03 0.12 0.16 -0.55 8.46 8.23 2uwbB1 SER 225 HA -0.00 0.01 0.52 -0.75 4.49 4.27 2uwbB1 SER 225 HB2 0.01 0.05 0.09 -0.04 3.95 4.06 2uwbB1 SER 225 HB3 0.03 -0.05 0.07 -0.04 3.93 3.94 2uwbB1 VAL 226 H -0.16 0.11 0.11 -0.55 8.24 7.75 2uwbB1 VAL 226 HA -0.10 0.10 0.60 -0.75 4.13 3.98 2uwbB1 VAL 226 HB -0.78 0.06 -0.06 -0.04 2.12 1.29 2uwbB1 VAL 226 HG13 -0.07 -0.02 -0.11 -0.04 0.97 0.73 2uwbB1 VAL 226 HG23 -0.27 0.02 -0.16 -0.04 0.95 0.49 2uwbB1 SER 227 H -0.32 0.24 -0.01 -0.55 8.46 7.83 2uwbB1 SER 227 HA -0.89 0.13 0.50 -0.75 4.49 3.48 2uwbB1 SER 227 HB2 -0.29 -0.13 0.10 -0.04 3.95 3.59 2uwbB1 SER 227 HB3 -0.15 0.04 -0.44 -0.04 3.93 3.33 2uwbB1 PRO 228 HA -0.46 0.10 0.43 -0.51 4.44 4.00 2uwbB1 PRO 228 HB2 -1.02 0.02 0.02 -0.04 2.28 1.25 2uwbB1 PRO 228 HB3 -0.34 0.06 0.12 -0.04 2.02 1.81 2uwbB1 PRO 228 HG2 -1.25 -0.04 0.12 -0.04 2.03 0.82 2uwbB1 PRO 228 HG3 -0.44 0.12 0.08 -0.04 2.03 1.75 2uwbB1 PRO 228 HD2 -0.58 0.00 0.23 -0.04 3.68 3.29 2uwbB1 PRO 228 HD3 -0.72 0.17 0.15 -0.04 3.65 3.21 2uwbB1 TYR 229 H -0.40 0.01 -0.35 -0.55 8.29 7.00 2uwbB1 TYR 229 HA -0.06 0.17 0.49 -0.75 4.56 4.41 2uwbB1 TYR 229 HB2 -0.07 0.17 0.00 -0.04 3.06 3.12 2uwbB1 TYR 229 HB3 -0.04 -0.04 0.10 -0.04 2.98 2.95 2uwbB1 TYR 229 HD2 -0.05 0.10 -0.14 -0.04 7.15 7.02 2uwbB1 TYR 229 HE2 -0.03 -0.04 0.02 -0.04 6.85 6.76 2uwbB1 GLY 230 H 0.10 0.14 0.07 -0.55 8.43 8.19 2uwbB1 GLY 230 HA2 0.03 0.17 0.58 -0.51 4.01 4.29 2uwbB1 GLY 230 HA3 0.04 0.02 0.32 -0.51 4.01 3.88 2uwbB1 GLN 231 H 0.08 0.18 -0.51 -0.55 8.47 7.68 2uwbB1 GLN 231 HA 0.06 0.11 0.43 -0.75 4.36 4.21 2uwbB1 GLN 231 HB2 0.05 0.04 0.05 -0.04 2.15 2.26 2uwbB1 GLN 231 HB3 0.05 -0.03 -0.46 -0.04 2.02 1.54 2uwbB1 GLN 231 HG2 0.06 -0.12 -0.20 -0.04 2.40 2.10 2uwbB1 GLN 231 HG3 0.06 0.25 -0.30 -0.04 2.39 2.36 2uwbB1 GLN 231 HE21 0.02 -0.00 -0.05 -0.04 6.97 6.90 2uwbB1 GLN 231 HE22 0.04 0.05 -0.06 -0.04 7.69 7.67 2uwbB1 LEU 232 H 0.06 0.15 0.02 -0.55 8.37 8.05 2uwbB1 LEU 232 HA 0.01 0.01 0.35 -0.75 4.35 3.96 2uwbB1 LEU 232 HB2 0.05 0.00 0.06 -0.04 1.64 1.71 2uwbB1 LEU 232 HB3 0.05 0.04 -0.02 -0.04 1.64 1.67 2uwbB1 LEU 232 HG 0.07 -0.03 -0.00 -0.04 1.64 1.64 2uwbB1 LEU 232 HD13 0.04 0.01 -0.08 -0.04 0.93 0.86 2uwbB1 LEU 232 HD23 0.08 0.00 -0.05 -0.04 0.89 0.89 2uwbB1 SER 233 H -0.04 0.09 0.26 -0.55 8.46 8.23 2uwbB1 SER 233 HA 0.25 0.15 0.55 -0.75 4.49 4.69 2uwbB1 SER 233 HB2 0.06 -0.00 0.21 -0.04 3.95 4.17 2uwbB1 SER 233 HB3 -0.27 0.06 0.22 -0.04 3.93 3.90 2uwbB1 GLN 234 H 0.14 0.18 0.19 -0.55 8.47 8.43 2uwbB1 GLN 234 HA 0.05 0.13 0.42 -0.75 4.36 4.21 2uwbB1 GLN 234 HB2 0.06 -0.01 0.13 -0.04 2.15 2.29 2uwbB1 GLN 234 HB3 0.04 0.06 0.07 -0.04 2.02 2.14 2uwbB1 GLN 234 HG2 0.06 -0.04 0.08 -0.04 2.40 2.46 2uwbB1 GLN 234 HG3 0.03 0.04 0.04 -0.04 2.39 2.46 2uwbB1 GLN 234 HE21 0.03 0.04 -0.06 -0.04 6.97 6.93 2uwbB1 GLN 234 HE22 0.04 0.02 -0.08 -0.04 7.69 7.64 2uwbB1 GLN 235 H 0.04 0.04 -0.10 -0.55 8.47 7.91 2uwbB1 GLN 235 HA 0.01 0.12 0.55 -0.75 4.36 4.28 2uwbB1 GLN 235 HB2 0.01 -0.07 0.07 -0.04 2.15 2.12 2uwbB1 GLN 235 HB3 -0.01 0.12 -0.00 -0.04 2.02 2.08 2uwbB1 GLN 235 HG2 -0.02 0.15 -0.15 -0.04 2.40 2.34 2uwbB1 GLN 235 HG3 -0.01 -0.03 0.02 -0.04 2.39 2.34 2uwbB1 GLN 235 HE21 0.01 -0.07 -0.08 -0.04 6.97 6.78 2uwbB1 GLN 235 HE22 -0.01 0.23 -0.07 -0.04 7.69 7.80 2uwbB1 GLN 236 H 0.00 -0.04 -0.19 -0.55 8.47 7.70 2uwbB1 GLN 236 HA 0.03 0.12 0.64 -0.75 4.36 4.40 2uwbB1 GLN 236 HB2 0.02 -0.06 0.21 -0.04 2.15 2.28 2uwbB1 GLN 236 HB3 0.06 0.03 0.08 -0.04 2.02 2.14 2uwbB1 GLN 236 HG2 0.06 0.11 0.17 -0.04 2.40 2.69 2uwbB1 GLN 236 HG3 -0.03 0.09 0.17 -0.04 2.39 2.58 2uwbB1 GLN 236 HE21 0.04 0.55 0.29 -0.04 6.97 7.80 2uwbB1 GLN 236 HE22 0.16 0.07 0.07 -0.04 7.69 7.96 2uwbB1 VAL 237 H 0.04 0.53 -0.13 -0.55 8.24 8.13 2uwbB1 VAL 237 HA 0.05 0.01 0.39 -0.75 4.13 3.82 2uwbB1 VAL 237 HB 0.04 0.05 0.13 -0.04 2.12 2.30 2uwbB1 VAL 237 HG13 0.04 -0.00 -0.11 -0.04 0.97 0.86 2uwbB1 VAL 237 HG23 0.04 0.03 -0.08 -0.04 0.95 0.90 2uwbB1 ALA 238 H 0.04 0.52 -0.18 -0.55 8.40 8.22 2uwbB1 ALA 238 HA 0.06 -0.01 0.43 -0.75 4.34 4.07 2uwbB1 ALA 238 HB3 0.03 0.02 0.12 -0.04 1.41 1.54 2uwbB1 ALA 239 H 0.03 0.43 -0.26 -0.55 8.40 8.04 2uwbB1 ALA 239 HA -0.01 0.02 0.52 -0.75 4.34 4.12 2uwbB1 ALA 239 HB3 -0.03 0.04 0.11 -0.04 1.41 1.49 2uwbB1 MET 240 H 0.07 0.47 -0.01 -0.55 8.47 8.46 2uwbB1 MET 240 HA 0.12 0.25 0.49 -0.75 4.52 4.63 2uwbB1 MET 240 HB2 0.07 -0.00 0.02 -0.04 2.15 2.19 2uwbB1 MET 240 HB3 0.07 0.00 0.12 -0.04 2.03 2.18 2uwbB1 MET 240 HG2 0.08 -0.01 -0.28 -0.04 2.63 2.38 2uwbB1 MET 240 HG3 0.10 0.03 -0.33 -0.04 2.56 2.32 2uwbB1 MET 240 HE3 0.06 0.00 -0.08 -0.04 2.10 2.04 2uwbB1 GLU 241 H 0.09 0.66 -0.10 -0.55 8.60 8.71 2uwbB1 GLU 241 HA 0.07 -0.02 0.45 -0.75 4.29 4.04 2uwbB1 GLU 241 HB2 0.09 0.11 0.18 -0.04 2.09 2.43 2uwbB1 GLU 241 HB3 0.07 -0.05 0.01 -0.04 1.99 1.98 2uwbB1 GLU 241 HG2 0.04 -0.04 0.04 -0.04 2.34 2.33 2uwbB1 GLU 241 HG3 0.05 0.03 0.05 -0.04 2.34 2.43 2uwbB1 TRP 242 H 0.28 0.53 -0.18 -0.55 7.97 8.06 2uwbB1 TRP 242 HA -0.00 -0.02 0.46 -0.75 4.62 4.31 2uwbB1 TRP 242 HB2 -0.02 0.01 0.18 -0.04 3.23 3.36 2uwbB1 TRP 242 HB3 -0.06 0.18 0.25 -0.04 3.23 3.56 2uwbB1 TRP 242 HD1 -0.01 -0.06 0.03 -0.04 7.22 7.14 2uwbB1 TRP 242 HE1 -0.00 -0.02 -0.04 -0.04 10.20 10.10 2uwbB1 TRP 242 HE3 -0.21 0.07 -0.22 -0.04 7.59 7.18 2uwbB1 TRP 242 HZ2 0.06 0.06 -0.23 -0.04 7.44 7.29 2uwbB1 TRP 242 HZ3 -0.70 -0.06 -0.07 -0.04 7.13 6.27 2uwbB1 TRP 242 HH2 0.13 0.27 -0.17 -0.04 7.19 7.38 2uwbB1 VAL 243 H 0.33 0.53 -0.07 -0.55 8.24 8.48 2uwbB1 VAL 243 HA 0.24 0.01 0.42 -0.75 4.13 4.05 2uwbB1 VAL 243 HB 0.20 0.19 0.29 -0.04 2.12 2.76 2uwbB1 VAL 243 HG13 0.36 -0.03 -0.03 -0.04 0.97 1.23 2uwbB1 VAL 243 HG23 0.09 0.04 0.07 -0.04 0.95 1.11 2uwbB1 GLN 244 H 0.10 0.55 -0.08 -0.55 8.47 8.49 2uwbB1 GLN 244 HA 0.06 -0.03 0.34 -0.75 4.36 3.97 2uwbB1 GLN 244 HB2 0.04 0.06 0.15 -0.04 2.15 2.36 2uwbB1 GLN 244 HB3 0.02 -0.07 0.08 -0.04 2.02 2.01 2uwbB1 GLN 244 HG2 0.08 -0.04 0.07 -0.04 2.40 2.47 2uwbB1 GLN 244 HG3 0.10 0.18 0.12 -0.04 2.39 2.75 2uwbB1 GLN 244 HE21 0.08 -0.18 0.04 -0.04 6.97 6.86 2uwbB1 GLN 244 HE22 0.09 0.62 0.12 -0.04 7.69 8.47 2uwbB1 LYS 245 H -0.04 0.55 -0.10 -0.55 8.42 8.28 2uwbB1 LYS 245 HA -0.09 -0.02 0.53 -0.75 4.32 3.99 2uwbB1 LYS 245 HB2 -0.06 -0.02 0.15 -0.04 1.87 1.90 2uwbB1 LYS 245 HB3 -0.20 0.09 0.20 -0.04 1.79 1.84 2uwbB1 LYS 245 HG2 -0.18 0.04 -0.18 -0.04 1.46 1.09 2uwbB1 LYS 245 HG3 -0.09 -0.07 0.06 -0.04 1.46 1.32 2uwbB1 LYS 245 HD2 -0.04 -0.05 -0.00 -0.04 1.69 1.56 2uwbB1 LYS 245 HD3 -0.13 0.03 -0.00 -0.04 1.68 1.53 2uwbB1 LYS 245 HE2 -0.09 0.02 -0.02 -0.04 2.99 2.86 2uwbB1 LYS 245 HE3 -0.04 -0.05 0.00 -0.04 2.99 2.86 2uwbB1 ASN 246 H -0.34 0.56 -0.09 -0.55 8.53 8.11 2uwbB1 ASN 246 HA -0.40 0.09 0.61 -0.75 4.76 4.31 2uwbB1 ASN 246 HB2 -1.12 0.12 0.10 -0.04 2.88 1.95 2uwbB1 ASN 246 HB3 -0.93 -0.04 0.05 -0.04 2.79 1.83 2uwbB1 ASN 246 HD21 -0.83 -0.12 0.02 -0.04 7.03 6.06 2uwbB1 ASN 246 HD22 -1.90 0.25 0.11 -0.04 7.74 6.16 2uwbB1 TYR 247 H -0.04 0.52 0.11 -0.55 8.29 8.34 2uwbB1 TYR 247 HA 0.01 0.14 0.88 -0.75 4.56 4.83 2uwbB1 TYR 247 HB2 0.13 0.09 0.15 -0.04 3.06 3.39 2uwbB1 TYR 247 HB3 0.18 0.10 0.18 -0.04 2.98 3.40 2uwbB1 TYR 247 HD2 -0.08 -0.07 -0.15 -0.04 7.15 6.81 2uwbB1 TYR 247 HE2 0.04 0.04 -0.13 -0.04 6.85 6.76 2uwbB1 MET 248 H 0.01 0.27 0.10 -0.55 8.47 8.30 2uwbB1 MET 248 HA 0.04 0.10 0.84 -0.75 4.52 4.74 2uwbB1 MET 248 HB2 0.04 -0.07 0.19 -0.04 2.15 2.27 2uwbB1 MET 248 HB3 -0.01 0.23 0.25 -0.04 2.03 2.46 2uwbB1 MET 248 HG2 -0.02 -0.12 -0.22 -0.04 2.63 2.23 2uwbB1 MET 248 HG3 0.02 0.09 0.13 -0.04 2.56 2.77 2uwbB1 MET 248 HE3 -0.05 0.01 -0.04 -0.04 2.10 1.98 2uwbB1 VAL 249 H -0.03 0.56 0.43 -0.55 8.24 8.66 2uwbB1 VAL 249 HA -0.02 0.26 1.02 -0.75 4.13 4.64 2uwbB1 VAL 249 HB -0.04 -0.07 0.09 -0.04 2.12 2.07 2uwbB1 VAL 249 HG13 -0.12 0.03 -0.16 -0.04 0.97 0.68 2uwbB1 VAL 249 HG23 -0.25 -0.01 -0.18 -0.04 0.95 0.48 2uwbB1 TYR 250 H 0.07 0.37 0.30 -0.55 8.29 8.49 2uwbB1 TYR 250 HA -0.00 0.12 0.35 -0.75 4.56 4.27 2uwbB1 TYR 250 HB2 0.00 0.17 -0.00 -0.04 3.06 3.19 2uwbB1 TYR 250 HB3 0.00 -0.11 -0.00 -0.04 2.98 2.83 2uwbB1 TYR 250 HD2 0.03 0.01 -0.20 -0.04 7.15 6.95 2uwbB1 TYR 250 HE2 0.05 -0.03 -0.06 -0.04 6.85 6.77 2uwbB1 ASN 251 H -0.66 0.29 0.05 -0.55 8.53 7.67 2uwbB1 ASN 251 HA -0.08 0.22 0.83 -0.75 4.76 4.98 2uwbB1 ASN 251 HB2 -0.09 0.13 -0.02 -0.04 2.88 2.86 2uwbB1 ASN 251 HB3 -0.19 -0.00 0.09 -0.04 2.79 2.65 2uwbB1 ASN 251 HD21 -0.15 0.03 -0.01 -0.04 7.03 6.86 2uwbB1 ASN 251 HD22 -0.13 0.06 -0.01 -0.04 7.74 7.62 2uwbB1 TYR 252 H 0.25 0.64 0.20 -0.55 8.29 8.83 2uwbB1 TYR 252 HA -0.18 0.01 0.30 -0.75 4.56 3.93 2uwbB1 TYR 252 HB2 0.10 0.07 0.09 -0.04 3.06 3.27 2uwbB1 TYR 252 HB3 0.16 -0.06 0.10 -0.04 2.98 3.13 2uwbB1 TYR 252 HD2 0.05 0.13 -0.11 -0.04 7.15 7.17 2uwbB1 TYR 252 HE2 0.08 0.04 -0.05 -0.04 6.85 6.88 2uwbB1 CYS 253 H -0.75 0.07 -0.21 -0.55 8.50 7.06 2uwbB1 CYS 253 HA -0.58 0.11 0.44 -0.75 4.58 3.80 2uwbB1 CYS 253 HB2 -0.39 -0.02 0.02 -0.04 2.97 2.54 2uwbB1 CYS 253 HB3 -0.39 0.02 0.03 -0.04 2.97 2.59 2uwbB1 ASP 254 H -0.26 0.31 -0.31 -0.55 8.40 7.58 2uwbB1 ASP 254 HA -0.14 0.12 0.60 -0.75 4.63 4.46 2uwbB1 ASP 254 HB2 -0.19 0.07 0.08 -0.04 2.71 2.63 2uwbB1 ASP 254 HB3 -0.11 -0.02 0.12 -0.04 2.70 2.65 2uwbB1 ASP 255 H -0.01 0.41 -0.29 -0.55 8.40 7.96 2uwbB1 ASP 255 HA 0.01 0.11 0.61 -0.75 4.63 4.61 2uwbB1 ASP 255 HB2 -0.07 -0.01 0.05 -0.04 2.71 2.64 2uwbB1 ASP 255 HB3 0.13 0.15 0.23 -0.04 2.70 3.17 2uwbB1 PRO 256 HA 0.05 0.16 0.39 -0.51 4.44 4.52 2uwbB1 PRO 256 HB2 0.01 -0.01 0.06 -0.04 2.28 2.30 2uwbB1 PRO 256 HB3 0.03 0.04 0.11 -0.04 2.02 2.16 2uwbB1 PRO 256 HG2 0.02 -0.02 0.05 -0.04 2.03 2.04 2uwbB1 PRO 256 HG3 0.01 0.05 0.11 -0.04 2.03 2.15 2uwbB1 PRO 256 HD2 0.04 0.00 0.25 -0.04 3.68 3.93 2uwbB1 PRO 256 HD3 0.02 0.39 0.37 -0.04 3.65 4.39 2uwbB1 THR 257 H 0.02 0.06 -0.30 -0.55 8.28 7.51 2uwbB1 THR 257 HA -0.02 0.14 0.69 -0.75 4.39 4.44 2uwbB1 THR 257 HB -0.00 -0.01 0.10 -0.04 4.32 4.37 2uwbB1 THR 257 HG23 0.02 -0.00 -0.01 -0.04 1.22 1.19 2uwbB1 ARG 258 H -0.09 0.47 -0.26 -0.55 8.46 8.03 2uwbB1 ARG 258 HA -0.07 0.06 0.71 -0.75 4.34 4.29 2uwbB1 ARG 258 HB2 -0.05 0.23 0.11 -0.04 1.90 2.14 2uwbB1 ARG 258 HB3 0.00 0.02 -0.08 -0.04 1.80 1.70 2uwbB1 ARG 258 HG2 0.10 -0.14 -0.08 -0.04 1.67 1.51 2uwbB1 ARG 258 HG3 0.21 0.03 0.06 -0.04 1.67 1.93 2uwbB1 ARG 258 HD2 0.06 0.06 0.02 -0.04 3.22 3.32 2uwbB1 ARG 258 HD3 0.02 0.01 -0.04 -0.04 3.22 3.17 2uwbB1 ASP 259 H -0.09 0.15 0.14 -0.55 8.40 8.05 2uwbB1 ASP 259 HA -0.15 0.09 0.70 -0.75 4.63 4.52 2uwbB1 ASP 259 HB2 -0.05 0.08 0.14 -0.04 2.71 2.83 2uwbB1 ASP 259 HB3 -0.04 0.01 0.22 -0.04 2.70 2.85 2uwbB1 HIS 260 H -0.13 0.25 0.16 -0.55 8.41 8.14 2uwbB1 HIS 260 HA 0.04 0.16 0.33 -0.75 4.63 4.40 2uwbB1 HIS 260 HB2 -0.01 -0.04 0.05 -0.04 3.26 3.22 2uwbB1 HIS 260 HB3 -0.01 0.06 0.09 -0.04 3.20 3.29 2uwbB1 HIS 260 HD2 0.02 -0.07 -0.12 -0.04 6.97 6.75 2uwbB1 HIS 260 HE1 -0.04 -0.08 -0.21 -0.04 7.75 7.38 2uwbB1 THR 261 H 0.04 0.03 -0.20 -0.55 8.28 7.59 2uwbB1 THR 261 HA 0.05 0.15 0.50 -0.75 4.39 4.33 2uwbB1 THR 261 HB 0.02 0.03 0.02 -0.04 4.32 4.35 2uwbB1 THR 261 HG23 0.02 -0.00 0.02 -0.04 1.22 1.21 2uwbB1 LEU 262 H 0.03 0.15 -0.35 -0.55 8.37 7.65 2uwbB1 LEU 262 HA 0.02 0.07 0.54 -0.75 4.35 4.24 2uwbB1 LEU 262 HB2 0.02 0.22 0.06 -0.04 1.64 1.90 2uwbB1 LEU 262 HB3 0.01 0.01 0.08 -0.04 1.64 1.70 2uwbB1 LEU 262 HG 0.00 -0.12 -0.01 -0.04 1.64 1.47 2uwbB1 LEU 262 HD13 -0.01 -0.01 0.04 -0.04 0.93 0.91 2uwbB1 LEU 262 HD23 -0.00 0.01 -0.00 -0.04 0.89 0.85 2uwbB1 THR 263 H 0.10 0.18 -0.85 -0.55 8.28 7.15 2uwbB1 THR 263 HA 0.11 0.16 0.68 -0.75 4.39 4.58 2uwbB1 THR 263 HB 0.35 -0.07 0.09 -0.04 4.32 4.64 2uwbB1 THR 263 HG23 0.10 0.03 -0.19 -0.04 1.22 1.12 2uwbB1 PRO 264 HA 0.04 0.15 0.44 -0.51 4.44 4.56 2uwbB1 PRO 264 HB2 0.03 -0.00 -0.08 -0.04 2.28 2.18 2uwbB1 PRO 264 HB3 0.03 0.02 0.09 -0.04 2.02 2.12 2uwbB1 PRO 264 HG2 0.05 -0.04 -0.06 -0.04 2.03 1.93 2uwbB1 PRO 264 HG3 0.04 0.03 -0.02 -0.04 2.03 2.04 2uwbB1 PRO 264 HD2 0.07 0.14 -0.05 -0.04 3.68 3.80 2uwbB1 PRO 264 HD3 0.05 0.32 -0.27 -0.04 3.65 3.71 2uwbB1 GLU 265 H 0.07 0.09 -0.32 -0.55 8.60 7.90 2uwbB1 GLU 265 HA -0.02 0.07 0.54 -0.75 4.29 4.13 2uwbB1 GLU 265 HB2 -0.13 0.01 0.11 -0.04 2.09 2.04 2uwbB1 GLU 265 HB3 0.04 -0.06 0.06 -0.04 1.99 1.99 2uwbB1 GLU 265 HG2 0.09 0.02 -0.37 -0.04 2.34 2.04 2uwbB1 GLU 265 HG3 0.01 0.03 -0.04 -0.04 2.34 2.30 2uwbB1 CYS 266 H -0.00 0.29 -0.41 -0.55 8.50 7.83 2uwbB1 CYS 266 HA -0.13 0.06 0.26 -0.75 4.58 4.01 2uwbB1 CYS 266 HB2 -0.14 0.12 0.11 -0.04 2.97 3.02 2uwbB1 CYS 266 HB3 -0.27 -0.01 0.09 -0.04 2.97 2.74