============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 37 rings ring int. center anis. iso. TRP 4 1.040 12.623 -2.628 31.691 -99.200 -91.000 TRP6 4 1.020 11.275 -0.826 30.977 -99.200 -91.000 TYR 15 0.840 10.741 -12.148 13.519 -99.200 -91.000 HIS 55 0.900 10.146 10.703 10.973 -99.200 -91.000 PHE 61 1.000 17.630 -0.639 19.288 -99.200 -91.000 TYR 62 0.840 12.150 3.087 24.224 -99.200 -91.000 HIS 64 0.900 22.408 -3.877 21.447 -99.200 -91.000 TYR 72 0.840 15.752 -10.853 26.899 -99.200 -91.000 PHE 74 1.000 14.819 -4.316 26.896 -99.200 -91.000 TYR 77 0.840 2.186 -1.207 24.554 -99.200 -91.000 PHE 84 1.000 -4.907 -7.516 8.927 -99.200 -91.000 PHE 101 1.000 -4.439 5.747 10.605 -99.200 -91.000 PHE 102 1.000 -0.136 7.532 0.721 -99.200 -91.000 HIS 103 0.900 -1.671 13.894 4.587 -99.200 -91.000 TYR 111 0.840 14.496 9.200 9.829 -99.200 -91.000 HIS 113 0.900 12.494 5.347 0.414 -99.200 -91.000 HIS 119 0.900 9.652 -2.041 6.846 -99.200 -91.000 PHE 140 1.000 12.763 -0.057 10.641 -99.200 -91.000 PHE 146 1.000 17.915 3.607 -0.730 -99.200 -91.000 TYR 148 0.840 28.188 3.463 4.314 -99.200 -91.000 TYR 164 0.840 0.588 -5.692 1.606 -99.200 -91.000 PHE 175 1.000 14.681 -5.530 -6.741 -99.200 -91.000 HIS 176 0.900 17.443 2.482 -9.472 -99.200 -91.000 TRP 183 1.040 3.552 -2.261 -6.222 -99.200 -91.000 TRP6 183 1.020 2.924 -2.024 -8.492 -99.200 -91.000 TRP 199 1.040 -1.743 -6.915 -7.379 -99.200 -91.000 TRP6 199 1.020 -2.488 -5.000 -8.496 -99.200 -91.000 TYR 209 0.840 0.163 -6.134 -12.362 -99.200 -91.000 TRP 212 1.040 -3.440 -1.283 -11.833 -99.200 -91.000 TRP6 212 1.020 -4.823 0.481 -11.104 -99.200 -91.000 TYR 218 0.840 -15.155 -2.976 -15.977 -99.200 -91.000 TRP 222 1.040 -8.719 -1.537 -9.298 -99.200 -91.000 TRP6 222 1.020 -6.868 -1.065 -7.918 -99.200 -91.000 HIS 234 0.900 -5.810 4.965 -12.753 -99.200 -91.000 TRP 255 1.040 -7.269 11.544 -1.518 -99.200 -91.000 TRP6 255 1.020 -5.787 10.153 -0.302 -99.200 -91.000 TYR 256 0.840 0.640 13.593 0.627 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cgwA1 VAL 6 HA 0.04 -0.08 0.13 -0.75 4.13 3.46 2cgwA1 VAL 6 HB 0.04 0.00 0.10 -0.04 2.12 2.23 2cgwA1 VAL 6 HG13 0.03 -0.01 0.04 -0.04 0.97 1.00 2cgwA1 VAL 6 HG23 0.04 -0.01 0.05 -0.04 0.95 0.99 2cgwA1 GLU 7 H 0.09 0.73 0.05 -0.55 8.60 8.92 2cgwA1 GLU 7 HA 0.01 -0.00 0.47 -0.75 4.29 4.01 2cgwA1 GLU 7 HB2 -0.23 0.15 -0.36 -0.04 2.09 1.61 2cgwA1 GLU 7 HB3 -0.00 -0.04 0.08 -0.04 1.99 1.98 2cgwA1 GLU 7 HG2 -0.11 0.00 0.06 -0.04 2.34 2.25 2cgwA1 GLU 7 HG3 -0.53 -0.00 -0.04 -0.04 2.34 1.73 2cgwA1 ASP 8 H 0.05 0.15 0.03 -0.55 8.40 8.08 2cgwA1 ASP 8 HA -0.01 -0.01 0.36 -0.75 4.63 4.22 2cgwA1 ASP 8 HB2 0.05 -0.03 0.01 -0.04 2.71 2.69 2cgwA1 ASP 8 HB3 0.28 0.21 0.15 -0.04 2.70 3.29 2cgwA1 TRP 9 H 0.47 0.98 -0.90 -0.55 7.97 7.98 2cgwA1 TRP 9 HA -0.01 0.09 0.90 -0.75 4.62 4.85 2cgwA1 TRP 9 HB2 0.08 -0.01 -0.09 -0.04 3.23 3.17 2cgwA1 TRP 9 HB3 0.04 0.09 -0.11 -0.04 3.23 3.21 2cgwA1 TRP 9 HD1 -0.03 0.24 0.10 -0.04 7.22 7.50 2cgwA1 TRP 9 HE1 -0.20 -0.03 -0.10 -0.04 10.20 9.83 2cgwA1 TRP 9 HE3 0.03 -0.01 -0.89 -0.04 7.59 6.68 2cgwA1 TRP 9 HZ2 -0.14 -0.01 -0.12 -0.04 7.44 7.13 2cgwA1 TRP 9 HZ3 0.01 0.21 -0.41 -0.04 7.13 6.90 2cgwA1 TRP 9 HH2 -0.09 -0.03 -0.22 -0.04 7.19 6.81 2cgwA1 ASP 10 H 0.13 0.19 0.17 -0.55 8.40 8.34 2cgwA1 ASP 10 HA 0.08 0.36 0.85 -0.75 4.63 5.17 2cgwA1 ASP 10 HB2 0.05 -0.05 0.01 -0.04 2.71 2.67 2cgwA1 ASP 10 HB3 0.04 0.07 0.02 -0.04 2.70 2.79 2cgwA1 LEU 11 H 0.05 0.26 0.12 -0.55 8.37 8.25 2cgwA1 LEU 11 HA 0.04 0.26 0.89 -0.75 4.35 4.78 2cgwA1 LEU 11 HB2 0.03 -0.02 0.04 -0.04 1.64 1.65 2cgwA1 LEU 11 HB3 0.02 -0.05 -0.09 -0.04 1.64 1.48 2cgwA1 LEU 11 HG 0.05 0.24 -0.09 -0.04 1.64 1.80 2cgwA1 LEU 11 HD13 0.05 -0.02 -0.11 -0.04 0.93 0.81 2cgwA1 LEU 11 HD23 0.01 -0.01 -0.40 -0.04 0.89 0.45 2cgwA1 VAL 12 H 0.01 0.57 0.31 -0.55 8.24 8.58 2cgwA1 VAL 12 HA 0.02 0.14 0.33 -0.75 4.13 3.86 2cgwA1 VAL 12 HB -0.01 0.04 0.05 -0.04 2.12 2.16 2cgwA1 VAL 12 HG13 0.00 -0.00 -0.21 -0.04 0.97 0.72 2cgwA1 VAL 12 HG23 0.02 0.00 -0.20 -0.04 0.95 0.73 2cgwA1 GLN 13 H -0.01 0.19 0.27 -0.55 8.47 8.37 2cgwA1 GLN 13 HA 0.01 0.12 0.46 -0.75 4.36 4.20 2cgwA1 GLN 13 HB2 0.02 0.29 0.09 -0.04 2.15 2.50 2cgwA1 GLN 13 HB3 0.01 0.04 0.19 -0.04 2.02 2.22 2cgwA1 GLN 13 HG2 -0.01 -0.04 -0.16 -0.04 2.40 2.15 2cgwA1 GLN 13 HG3 -0.01 -0.12 0.05 -0.04 2.39 2.27 2cgwA1 GLN 13 HE21 0.05 0.02 -0.02 -0.04 6.97 6.98 2cgwA1 GLN 13 HE22 -0.01 -0.05 -0.05 -0.04 7.69 7.54 2cgwA1 THR 14 H 0.01 0.13 0.10 -0.55 8.28 7.98 2cgwA1 THR 14 HA 0.01 0.11 0.79 -0.75 4.39 4.55 2cgwA1 THR 14 HB 0.01 0.01 0.08 -0.04 4.32 4.39 2cgwA1 THR 14 HG23 0.01 0.00 -0.06 -0.04 1.22 1.14 2cgwA1 LEU 15 H 0.02 0.30 0.38 -0.55 8.37 8.53 2cgwA1 LEU 15 HA 0.05 0.18 0.75 -0.75 4.35 4.57 2cgwA1 LEU 15 HB2 0.04 -0.05 -0.16 -0.04 1.64 1.43 2cgwA1 LEU 15 HB3 0.06 -0.01 -0.16 -0.04 1.64 1.49 2cgwA1 LEU 15 HG 0.17 0.02 -0.04 -0.04 1.64 1.75 2cgwA1 LEU 15 HD13 0.10 0.01 -0.07 -0.04 0.93 0.93 2cgwA1 LEU 15 HD23 0.18 -0.03 -0.24 -0.04 0.89 0.76 2cgwA1 GLY 16 H 0.02 0.18 0.33 -0.55 8.43 8.42 2cgwA1 GLY 16 HA2 0.00 0.10 0.45 -0.51 4.01 4.05 2cgwA1 GLY 16 HA3 0.01 0.06 0.38 -0.51 4.01 3.95 2cgwA1 GLU 17 H -0.01 0.29 0.20 -0.55 8.60 8.54 2cgwA1 GLU 17 HA 0.00 0.08 0.98 -0.75 4.29 4.60 2cgwA1 GLU 17 HB2 -0.02 0.02 0.10 -0.04 2.09 2.15 2cgwA1 GLU 17 HB3 -0.01 0.12 0.15 -0.04 1.99 2.20 2cgwA1 GLU 17 HG2 0.00 -0.00 -0.20 -0.04 2.34 2.10 2cgwA1 GLU 17 HG3 -0.00 -0.03 -0.08 -0.04 2.34 2.19 2cgwA1 GLY 18 H -0.03 0.73 0.23 -0.55 8.43 8.82 2cgwA1 GLY 18 HA2 -0.12 0.21 0.82 -0.51 4.01 4.40 2cgwA1 GLY 18 HA3 -0.17 -0.13 0.24 -0.51 4.01 3.44 2cgwA1 ALA 19 H -0.60 0.05 0.11 -0.55 8.40 7.42 2cgwA1 ALA 19 HA -0.18 0.20 0.57 -0.75 4.34 4.18 2cgwA1 ALA 19 HB3 -0.34 -0.00 0.10 -0.04 1.41 1.12 2cgwA1 TYR 20 H -1.10 0.02 0.07 -0.55 8.29 6.73 2cgwA1 TYR 20 HA -0.02 0.12 0.43 -0.75 4.56 4.33 2cgwA1 TYR 20 HB2 -0.03 0.00 -0.10 -0.04 3.06 2.89 2cgwA1 TYR 20 HB3 -0.02 0.04 0.04 -0.04 2.98 3.00 2cgwA1 TYR 20 HD2 -0.02 0.00 -0.07 -0.04 7.15 7.02 2cgwA1 TYR 20 HE2 -0.03 0.05 -0.08 -0.04 6.85 6.75 2cgwA1 GLY 21 H 0.21 -0.07 -0.36 -0.55 8.43 7.67 2cgwA1 GLY 21 HA2 0.03 0.13 0.28 -0.51 4.01 3.93 2cgwA1 GLY 21 HA3 0.06 0.37 0.66 -0.51 4.01 4.59 2cgwA1 GLU 22 H 0.04 0.47 0.32 -0.55 8.60 8.88 2cgwA1 GLU 22 HA 0.04 0.00 0.70 -0.75 4.29 4.28 2cgwA1 GLU 22 HB2 0.01 0.02 -0.07 -0.04 2.09 2.01 2cgwA1 GLU 22 HB3 0.01 0.06 0.33 -0.04 1.99 2.35 2cgwA1 GLU 22 HG2 0.00 0.08 -0.17 -0.04 2.34 2.21 2cgwA1 GLU 22 HG3 0.01 -0.13 -0.28 -0.04 2.34 1.90 2cgwA1 VAL 23 H 0.03 0.69 0.35 -0.55 8.24 8.75 2cgwA1 VAL 23 HA -0.00 0.33 1.07 -0.75 4.13 4.77 2cgwA1 VAL 23 HB 0.04 -0.04 0.09 -0.04 2.12 2.17 2cgwA1 VAL 23 HG13 0.03 0.00 -0.22 -0.04 0.97 0.74 2cgwA1 VAL 23 HG23 0.04 -0.03 -0.14 -0.04 0.95 0.78 2cgwA1 GLN 24 H -0.03 0.75 0.38 -0.55 8.47 9.02 2cgwA1 GLN 24 HA 0.00 0.14 1.10 -0.75 4.36 4.84 2cgwA1 GLN 24 HB2 -0.01 0.04 0.04 -0.04 2.15 2.18 2cgwA1 GLN 24 HB3 -0.01 0.04 -0.14 -0.04 2.02 1.86 2cgwA1 GLN 24 HG2 0.01 0.02 -0.16 -0.04 2.40 2.23 2cgwA1 GLN 24 HG3 0.01 0.06 -0.03 -0.04 2.39 2.38 2cgwA1 GLN 24 HE21 0.02 -0.01 -0.09 -0.04 6.97 6.85 2cgwA1 GLN 24 HE22 0.02 0.03 -0.12 -0.04 7.69 7.58 2cgwA1 LEU 25 H -0.02 0.53 0.26 -0.55 8.37 8.59 2cgwA1 LEU 25 HA -0.12 0.20 1.05 -0.75 4.35 4.73 2cgwA1 LEU 25 HB2 -0.22 0.01 0.06 -0.04 1.64 1.45 2cgwA1 LEU 25 HB3 -0.10 -0.08 0.20 -0.04 1.64 1.63 2cgwA1 LEU 25 HG -0.15 0.04 -0.42 -0.04 1.64 1.08 2cgwA1 LEU 25 HD13 -0.89 0.03 -0.07 -0.04 0.93 -0.04 2cgwA1 LEU 25 HD23 -0.18 -0.01 -0.08 -0.04 0.89 0.59 2cgwA1 ALA 26 H -0.06 0.94 0.42 -0.55 8.40 9.15 2cgwA1 ALA 26 HA 0.09 0.33 1.18 -0.75 4.34 5.19 2cgwA1 ALA 26 HB3 0.04 -0.02 -0.17 -0.04 1.41 1.21 2cgwA1 VAL 27 H 0.23 0.46 0.28 -0.55 8.24 8.66 2cgwA1 VAL 27 HA 0.35 0.36 0.96 -0.75 4.13 5.05 2cgwA1 VAL 27 HB 0.05 -0.11 -0.17 -0.04 2.12 1.86 2cgwA1 VAL 27 HG13 0.01 0.08 -0.16 -0.04 0.97 0.87 2cgwA1 VAL 27 HG23 0.04 0.00 -0.18 -0.04 0.95 0.77 2cgwA1 ASN 28 H -0.24 0.46 0.11 -0.55 8.53 8.32 2cgwA1 ASN 28 HA -0.59 0.27 0.98 -0.75 4.76 4.66 2cgwA1 ASN 28 HB2 -0.99 0.18 0.19 -0.04 2.88 2.22 2cgwA1 ASN 28 HB3 -0.39 -0.51 0.21 -0.04 2.79 2.06 2cgwA1 ASN 28 HD21 -0.56 0.07 0.04 -0.04 7.03 6.54 2cgwA1 ASN 28 HD22 -1.03 0.05 0.03 -0.04 7.74 6.75 2cgwA1 ARG 29 H -0.17 0.28 0.10 -0.55 8.46 8.12 2cgwA1 ARG 29 HA -0.07 0.00 0.65 -0.75 4.34 4.17 2cgwA1 ARG 29 HB2 -0.07 0.00 0.10 -0.04 1.90 1.90 2cgwA1 ARG 29 HB3 -0.05 0.04 0.06 -0.04 1.80 1.82 2cgwA1 ARG 29 HG2 -0.02 -0.05 -0.05 -0.04 1.67 1.51 2cgwA1 ARG 29 HG3 -0.02 0.03 -0.00 -0.04 1.67 1.63 2cgwA1 ARG 29 HD2 -0.02 0.02 0.03 -0.04 3.22 3.20 2cgwA1 ARG 29 HD3 -0.04 0.00 0.02 -0.04 3.22 3.16 2cgwA1 VAL 30 H -0.19 -0.13 -0.29 -0.55 8.24 7.08 2cgwA1 VAL 30 HA -0.09 0.23 0.57 -0.75 4.13 4.09 2cgwA1 VAL 30 HB -0.10 0.07 0.02 -0.04 2.12 2.07 2cgwA1 VAL 30 HG13 -0.16 -0.01 0.04 -0.04 0.97 0.80 2cgwA1 VAL 30 HG23 -0.15 -0.04 -0.07 -0.04 0.95 0.65 2cgwA1 THR 31 H -0.23 -0.05 0.07 -0.55 8.28 7.52 2cgwA1 THR 31 HA -0.10 0.23 0.64 -0.75 4.39 4.40 2cgwA1 THR 31 HB -0.11 0.08 0.12 -0.04 4.32 4.37 2cgwA1 THR 31 HG23 -0.18 0.01 0.04 -0.04 1.22 1.04 2cgwA1 GLU 32 H -0.18 -0.02 -0.10 -0.55 8.60 7.76 2cgwA1 GLU 32 HA -0.06 0.26 0.26 -0.75 4.29 4.00 2cgwA1 GLU 32 HB2 -0.05 0.02 -0.50 -0.04 2.09 1.52 2cgwA1 GLU 32 HB3 -0.03 0.16 0.25 -0.04 1.99 2.33 2cgwA1 GLU 32 HG2 -0.01 -0.01 -0.01 -0.04 2.34 2.27 2cgwA1 GLU 32 HG3 0.00 -0.06 0.10 -0.04 2.34 2.34 2cgwA1 GLU 33 H -0.13 -0.08 -0.33 -0.55 8.60 7.52 2cgwA1 GLU 33 HA 0.07 0.08 0.45 -0.75 4.29 4.13 2cgwA1 GLU 33 HB2 0.00 0.05 0.04 -0.04 2.09 2.14 2cgwA1 GLU 33 HB3 -0.10 -0.12 0.07 -0.04 1.99 1.80 2cgwA1 GLU 33 HG2 0.57 -0.03 -0.27 -0.04 2.34 2.57 2cgwA1 GLU 33 HG3 0.21 0.13 -0.06 -0.04 2.34 2.57 2cgwA1 ALA 34 H 0.16 0.11 0.24 -0.55 8.40 8.37 2cgwA1 ALA 34 HA 0.26 0.32 1.03 -0.75 4.34 5.19 2cgwA1 ALA 34 HB3 0.04 -0.01 0.07 -0.04 1.41 1.47 2cgwA1 VAL 35 H 0.10 0.83 0.41 -0.55 8.24 9.03 2cgwA1 VAL 35 HA 0.20 -0.01 0.53 -0.75 4.13 4.10 2cgwA1 VAL 35 HB 0.13 0.12 0.07 -0.04 2.12 2.40 2cgwA1 VAL 35 HG13 0.08 -0.03 -0.28 -0.04 0.97 0.69 2cgwA1 VAL 35 HG23 -0.67 -0.00 -0.25 -0.04 0.95 -0.00 2cgwA1 ALA 36 H 0.10 0.65 0.19 -0.55 8.40 8.79 2cgwA1 ALA 36 HA -0.03 0.27 1.06 -0.75 4.34 4.88 2cgwA1 ALA 36 HB3 0.12 -0.01 -0.02 -0.04 1.41 1.47 2cgwA1 VAL 37 H -0.10 0.67 0.33 -0.55 8.24 8.60 2cgwA1 VAL 37 HA -0.32 0.36 1.04 -0.75 4.13 4.46 2cgwA1 VAL 37 HB -0.90 0.03 -0.10 -0.04 2.12 1.10 2cgwA1 VAL 37 HG13 -0.23 0.01 -0.21 -0.04 0.97 0.50 2cgwA1 VAL 37 HG23 -0.12 -0.00 -0.24 -0.04 0.95 0.54 2cgwA1 LYS 38 H -0.12 0.56 0.28 -0.55 8.42 8.59 2cgwA1 LYS 38 HA -0.03 0.15 0.86 -0.75 4.32 4.55 2cgwA1 LYS 38 HB2 -0.03 0.01 0.05 -0.04 1.87 1.85 2cgwA1 LYS 38 HB3 -0.05 -0.04 0.14 -0.04 1.79 1.79 2cgwA1 LYS 38 HG2 -0.08 0.00 -0.23 -0.04 1.46 1.11 2cgwA1 LYS 38 HG3 -0.02 -0.02 -0.12 -0.04 1.46 1.26 2cgwA1 LYS 38 HD2 -0.09 0.00 -0.07 -0.04 1.69 1.49 2cgwA1 LYS 38 HD3 -0.12 0.01 -0.08 -0.04 1.68 1.44 2cgwA1 LYS 38 HE2 -0.57 -0.00 -0.14 -0.04 2.99 2.23 2cgwA1 LYS 38 HE3 -0.48 -0.02 -0.12 -0.04 2.99 2.33 2cgwA1 ILE 39 H -0.02 0.58 0.29 -0.55 8.25 8.55 2cgwA1 ILE 39 HA -0.18 0.34 0.92 -0.75 4.18 4.50 2cgwA1 ILE 39 HB -0.02 -0.00 0.21 -0.04 1.89 2.03 2cgwA1 ILE 39 HG12 0.02 0.06 -0.16 -0.04 1.49 1.37 2cgwA1 ILE 39 HG13 -0.00 -0.02 -0.46 -0.04 1.21 0.69 2cgwA1 ILE 39 HG23 -0.13 -0.01 -0.15 -0.04 0.93 0.60 2cgwA1 ILE 39 HD13 0.09 -0.01 -0.11 -0.04 0.88 0.80 2cgwA1 VAL 40 H -0.14 0.60 0.21 -0.55 8.24 8.36 2cgwA1 VAL 40 HA -0.01 0.24 0.94 -0.75 4.13 4.55 2cgwA1 VAL 40 HB -0.06 -0.01 0.07 -0.04 2.12 2.08 2cgwA1 VAL 40 HG13 0.01 0.01 -0.20 -0.04 0.97 0.75 2cgwA1 VAL 40 HG23 -0.08 -0.02 -0.28 -0.04 0.95 0.53 2cgwA1 ASP 41 H -0.02 0.38 0.17 -0.55 8.40 8.38 2cgwA1 ASP 41 HA -0.05 0.10 0.66 -0.75 4.63 4.59 2cgwA1 ASP 41 HB2 -0.03 0.09 0.09 -0.04 2.71 2.81 2cgwA1 ASP 41 HB3 -0.01 0.08 0.28 -0.04 2.70 3.00 2cgwA1 MET 42 H -0.03 0.51 0.15 -0.55 8.47 8.55 2cgwA1 MET 42 HA -0.01 0.03 0.35 -0.75 4.52 4.14 2cgwA1 MET 42 HB2 -0.01 0.08 0.23 -0.04 2.15 2.41 2cgwA1 MET 42 HB3 -0.00 -0.01 0.16 -0.04 2.03 2.13 2cgwA1 MET 42 HG2 -0.01 -0.13 0.13 -0.04 2.63 2.57 2cgwA1 MET 42 HG3 -0.02 0.00 0.11 -0.04 2.56 2.62 2cgwA1 MET 42 HE3 0.01 -0.03 0.06 -0.04 2.10 2.10 2cgwA1 LYS 43 H -0.01 -0.09 -0.52 -0.55 8.42 7.24 2cgwA1 LYS 43 HA -0.00 0.15 0.64 -0.75 4.32 4.36 2cgwA1 ARG 44 H -0.00 0.02 -0.06 -0.55 8.46 7.86 2cgwA1 ARG 44 HA -0.00 0.07 0.20 -0.75 4.34 3.86 2cgwA1 PRO 49 HA -0.01 -0.05 0.27 -0.51 4.44 4.14 2cgwA1 PRO 49 HB2 -0.00 0.00 -0.03 -0.04 2.28 2.21 2cgwA1 PRO 49 HB3 0.00 0.03 0.10 -0.04 2.02 2.12 2cgwA1 PRO 49 HG2 -0.00 -0.01 0.04 -0.04 2.03 2.02 2cgwA1 PRO 49 HG3 -0.00 0.06 0.06 -0.04 2.03 2.11 2cgwA1 PRO 49 HD2 -0.00 -0.04 0.17 -0.04 3.68 3.76 2cgwA1 PRO 49 HD3 -0.00 0.19 0.15 -0.04 3.65 3.95 2cgwA1 GLU 50 H -0.01 0.30 0.18 -0.55 8.60 8.52 2cgwA1 GLU 50 HA -0.01 0.12 0.28 -0.75 4.29 3.92 2cgwA1 GLU 50 HB2 -0.01 0.04 0.16 -0.04 2.09 2.23 2cgwA1 GLU 50 HB3 -0.01 0.02 0.11 -0.04 1.99 2.06 2cgwA1 GLU 50 HG2 -0.02 -0.01 0.07 -0.04 2.34 2.34 2cgwA1 GLU 50 HG3 -0.01 0.02 0.08 -0.04 2.34 2.38 2cgwA1 ASN 51 H -0.02 -0.08 -0.34 -0.55 8.53 7.55 2cgwA1 ASN 51 HA -0.03 0.20 0.47 -0.75 4.76 4.65 2cgwA1 ASN 51 HB2 -0.01 0.13 -0.08 -0.04 2.88 2.88 2cgwA1 ASN 51 HB3 -0.01 -0.05 0.02 -0.04 2.79 2.71 2cgwA1 ASN 51 HD21 0.01 0.04 -0.03 -0.04 7.03 7.01 2cgwA1 ASN 51 HD22 0.00 0.02 -0.02 -0.04 7.74 7.70 2cgwA1 ILE 52 H -0.03 0.03 -0.00 -0.55 8.25 7.70 2cgwA1 ILE 52 HA -0.07 0.13 0.68 -0.75 4.18 4.17 2cgwA1 ILE 52 HB -0.04 0.01 0.08 -0.04 1.89 1.90 2cgwA1 ILE 52 HG12 -0.04 0.05 -0.01 -0.04 1.49 1.45 2cgwA1 ILE 52 HG13 -0.04 0.00 -0.03 -0.04 1.21 1.10 2cgwA1 ILE 52 HG23 -0.02 0.02 -0.06 -0.04 0.93 0.83 2cgwA1 ILE 52 HD13 -0.10 -0.00 -0.01 -0.04 0.88 0.73 2cgwA1 LYS 53 H -0.03 0.17 -0.30 -0.55 8.42 7.70 2cgwA1 LYS 53 HA -0.06 0.06 0.36 -0.75 4.32 3.93 2cgwA1 LYS 53 HB2 -0.02 0.19 0.04 -0.04 1.87 2.04 2cgwA1 LYS 53 HB3 -0.03 0.12 -0.09 -0.04 1.79 1.74 2cgwA1 LYS 53 HG2 -0.02 0.02 -0.02 -0.04 1.46 1.40 2cgwA1 LYS 53 HG3 -0.03 -0.04 0.03 -0.04 1.46 1.38 2cgwA1 LYS 53 HD2 -0.00 -0.02 0.00 -0.04 1.69 1.62 2cgwA1 LYS 53 HD3 -0.00 0.03 -0.01 -0.04 1.68 1.66 2cgwA1 LYS 53 HE2 0.02 -0.00 -0.02 -0.04 2.99 2.95 2cgwA1 LYS 53 HE3 0.01 0.00 -0.02 -0.04 2.99 2.95 2cgwA1 LYS 54 H -0.05 0.07 -0.24 -0.55 8.42 7.65 2cgwA1 LYS 54 HA -0.06 0.07 0.44 -0.75 4.32 4.02 2cgwA1 LYS 54 HB2 -0.04 0.06 0.18 -0.04 1.87 2.04 2cgwA1 LYS 54 HB3 -0.04 0.12 0.13 -0.04 1.79 1.96 2cgwA1 LYS 54 HG2 -0.03 0.05 -0.11 -0.04 1.46 1.32 2cgwA1 LYS 54 HG3 -0.04 -0.05 0.06 -0.04 1.46 1.38 2cgwA1 LYS 54 HD2 -0.03 -0.05 0.03 -0.04 1.69 1.61 2cgwA1 LYS 54 HD3 -0.02 0.07 -0.00 -0.04 1.68 1.69 2cgwA1 LYS 54 HE2 -0.00 0.28 0.12 -0.04 2.99 3.35 2cgwA1 LYS 54 HE3 -0.02 -0.10 0.06 -0.04 2.99 2.88 2cgwA1 GLU 55 H -0.06 0.42 -0.25 -0.55 8.60 8.17 2cgwA1 GLU 55 HA -0.05 0.15 0.42 -0.75 4.29 4.06 2cgwA1 GLU 55 HB2 -0.06 0.07 -0.00 -0.04 2.09 2.06 2cgwA1 GLU 55 HB3 -0.08 0.01 0.16 -0.04 1.99 2.04 2cgwA1 GLU 55 HG2 -0.07 0.04 -0.33 -0.04 2.34 1.94 2cgwA1 GLU 55 HG3 -0.02 -0.09 -0.14 -0.04 2.34 2.05 2cgwA1 ILE 56 H -0.13 0.51 -0.23 -0.55 8.25 7.85 2cgwA1 ILE 56 HA -0.41 0.04 0.36 -0.75 4.18 3.42 2cgwA1 ILE 56 HB -0.11 -0.04 0.01 -0.04 1.89 1.70 2cgwA1 ILE 56 HG12 -0.42 -0.02 -0.20 -0.04 1.49 0.81 2cgwA1 ILE 56 HG13 -0.83 -0.04 -0.09 -0.04 1.21 0.21 2cgwA1 ILE 56 HG23 -0.08 0.01 0.00 -0.04 0.93 0.82 2cgwA1 ILE 56 HD13 -0.25 0.02 -0.13 -0.04 0.88 0.49 2cgwA1 CYS 57 H -0.16 0.39 -0.25 -0.55 8.50 7.93 2cgwA1 CYS 57 HA -0.15 0.01 0.37 -0.75 4.58 4.05 2cgwA1 CYS 57 HB2 -0.09 0.06 0.13 -0.04 2.97 3.02 2cgwA1 CYS 57 HB3 -0.09 0.11 0.17 -0.04 2.97 3.12 2cgwA1 ILE 58 H -0.13 0.62 -0.12 -0.55 8.25 8.07 2cgwA1 ILE 58 HA -0.12 0.05 0.50 -0.75 4.18 3.86 2cgwA1 ILE 58 HB -0.08 0.07 0.10 -0.04 1.89 1.94 2cgwA1 ILE 58 HG12 -0.03 -0.04 -0.09 -0.04 1.49 1.29 2cgwA1 ILE 58 HG13 -0.05 0.01 -0.02 -0.04 1.21 1.10 2cgwA1 ILE 58 HG23 -0.13 -0.02 -0.17 -0.04 0.93 0.56 2cgwA1 ILE 58 HD13 0.02 -0.04 -0.25 -0.04 0.88 0.57 2cgwA1 ASN 59 H -0.33 0.53 -0.24 -0.55 8.53 7.94 2cgwA1 ASN 59 HA -0.44 -0.03 0.33 -0.75 4.76 3.87 2cgwA1 ASN 59 HB2 -0.75 0.08 0.22 -0.04 2.88 2.38 2cgwA1 ASN 59 HB3 -1.54 -0.03 -0.02 -0.04 2.79 1.15 2cgwA1 ASN 59 HD21 0.08 -0.23 -0.03 -0.04 7.03 6.81 2cgwA1 ASN 59 HD22 -0.16 0.24 -0.09 -0.04 7.74 7.70 2cgwA1 LYS 60 H -0.40 0.46 -0.27 -0.55 8.42 7.66 2cgwA1 LYS 60 HA -0.03 0.04 0.35 -0.75 4.32 3.91 2cgwA1 LYS 60 HB2 -0.10 0.09 0.09 -0.04 1.87 1.91 2cgwA1 LYS 60 HB3 0.02 -0.06 0.06 -0.04 1.79 1.78 2cgwA1 LYS 60 HG2 0.19 -0.06 -0.03 -0.04 1.46 1.51 2cgwA1 LYS 60 HG3 -0.36 0.32 0.02 -0.04 1.46 1.40 2cgwA1 LYS 60 HD2 -0.06 -0.08 -0.11 -0.04 1.69 1.40 2cgwA1 LYS 60 HD3 0.00 0.00 -0.04 -0.04 1.68 1.61 2cgwA1 LYS 60 HE2 0.22 -0.04 -0.02 -0.04 2.99 3.10 2cgwA1 LYS 60 HE3 0.18 0.04 -0.01 -0.04 2.99 3.15 2cgwA1 MET 61 H -0.13 0.39 -0.36 -0.55 8.47 7.82 2cgwA1 MET 61 HA -0.01 0.02 0.50 -0.75 4.52 4.27 2cgwA1 MET 61 HB2 -0.08 0.16 0.07 -0.04 2.15 2.26 2cgwA1 MET 61 HB3 -0.03 -0.08 0.09 -0.04 2.03 1.96 2cgwA1 MET 61 HG2 -0.02 -0.08 0.03 -0.04 2.63 2.51 2cgwA1 MET 61 HG3 -0.06 0.18 0.09 -0.04 2.56 2.72 2cgwA1 MET 61 HE3 -0.03 -0.01 0.03 -0.04 2.10 2.06 2cgwA1 LEU 62 H -0.08 0.46 -0.36 -0.55 8.37 7.85 2cgwA1 LEU 62 HA 0.17 0.03 0.37 -0.75 4.35 4.17 2cgwA1 LEU 62 HB2 -0.11 0.09 0.09 -0.04 1.64 1.67 2cgwA1 LEU 62 HB3 0.00 -0.11 -0.11 -0.04 1.64 1.38 2cgwA1 LEU 62 HG -0.30 0.28 -0.02 -0.04 1.64 1.56 2cgwA1 LEU 62 HD13 -0.97 -0.04 -0.13 -0.04 0.93 -0.25 2cgwA1 LEU 62 HD23 -0.07 -0.03 -0.20 -0.04 0.89 0.55 2cgwA1 ASN 63 H 0.23 0.19 0.06 -0.55 8.53 8.47 2cgwA1 ASN 63 HA 0.01 0.09 0.62 -0.75 4.76 4.72 2cgwA1 ASN 63 HB2 0.06 0.16 -0.18 -0.04 2.88 2.88 2cgwA1 ASN 63 HB3 0.08 -0.00 0.10 -0.04 2.79 2.93 2cgwA1 ASN 63 HD21 0.01 -0.05 -0.04 -0.04 7.03 6.92 2cgwA1 ASN 63 HD22 0.04 0.01 0.02 -0.04 7.74 7.77 2cgwA1 HIS 64 H -0.07 0.37 0.09 -0.55 8.41 8.25 2cgwA1 HIS 64 HA -0.31 0.12 0.67 -0.75 4.63 4.35 2cgwA1 HIS 64 HB2 -1.63 0.11 -0.23 -0.04 3.26 1.47 2cgwA1 HIS 64 HB3 -0.40 -0.05 -0.06 -0.04 3.20 2.65 2cgwA1 HIS 64 HD2 -0.33 0.09 0.08 -0.04 6.97 6.76 2cgwA1 HIS 64 HE1 -0.01 0.02 -0.20 -0.04 7.75 7.52 2cgwA1 GLU 65 H -0.61 0.18 0.12 -0.55 8.60 7.75 2cgwA1 GLU 65 HA -0.10 0.10 0.51 -0.75 4.29 4.05 2cgwA1 GLU 65 HB2 -0.10 0.02 0.08 -0.04 2.09 2.05 2cgwA1 GLU 65 HB3 -0.18 0.01 0.12 -0.04 1.99 1.90 2cgwA1 GLU 65 HG2 -0.37 -0.01 -0.07 -0.04 2.34 1.84 2cgwA1 GLU 65 HG3 -0.16 0.04 -0.03 -0.04 2.34 2.15 2cgwA1 ASN 66 H 0.35 0.03 -0.34 -0.55 8.53 8.03 2cgwA1 ASN 66 HA 0.08 0.44 1.08 -0.75 4.76 5.60 2cgwA1 ASN 66 HB2 0.23 -0.09 0.08 -0.04 2.88 3.05 2cgwA1 ASN 66 HB3 0.11 0.02 0.18 -0.04 2.79 3.05 2cgwA1 ASN 66 HD21 0.06 -0.10 -0.03 -0.04 7.03 6.92 2cgwA1 ASN 66 HD22 0.07 0.52 0.12 -0.04 7.74 8.41 2cgwA1 VAL 67 H 0.09 0.50 -0.32 -0.55 8.24 7.96 2cgwA1 VAL 67 HA 0.17 0.11 0.86 -0.75 4.13 4.53 2cgwA1 VAL 67 HB 0.07 -0.03 0.00 -0.04 2.12 2.12 2cgwA1 VAL 67 HG13 0.19 0.06 -0.16 -0.04 0.97 1.01 2cgwA1 VAL 67 HG23 0.21 -0.03 -0.18 -0.04 0.95 0.90 2cgwA1 VAL 68 H 0.15 0.49 -0.01 -0.55 8.24 8.33 2cgwA1 VAL 68 HA 0.04 -0.04 0.34 -0.75 4.13 3.72 2cgwA1 VAL 68 HB 0.17 -0.03 0.10 -0.04 2.12 2.32 2cgwA1 VAL 68 HG13 0.03 0.02 -0.16 -0.04 0.97 0.82 2cgwA1 VAL 68 HG23 0.06 0.00 -0.25 -0.04 0.95 0.72 2cgwA1 LYS 69 H -0.03 0.03 0.22 -0.55 8.42 8.09 2cgwA1 LYS 69 HA -0.02 0.14 0.46 -0.75 4.32 4.15 2cgwA1 LYS 69 HB2 -0.09 -0.09 0.20 -0.04 1.87 1.84 2cgwA1 LYS 69 HB3 -0.39 -0.00 -0.07 -0.04 1.79 1.28 2cgwA1 LYS 69 HG2 0.07 0.08 0.04 -0.04 1.46 1.61 2cgwA1 LYS 69 HG3 0.02 0.07 0.08 -0.04 1.46 1.58 2cgwA1 LYS 69 HD2 0.09 -0.06 0.05 -0.04 1.69 1.72 2cgwA1 LYS 69 HD3 0.17 -0.00 0.01 -0.04 1.68 1.81 2cgwA1 LYS 69 HE2 0.02 0.01 -0.01 -0.04 2.99 2.96 2cgwA1 LYS 69 HE3 0.05 -0.03 -0.02 -0.04 2.99 2.95 2cgwA1 PHE 70 H 0.09 0.30 0.23 -0.55 8.34 8.40 2cgwA1 PHE 70 HA -0.15 0.11 0.94 -0.75 4.62 4.77 2cgwA1 PHE 70 HB2 -0.06 0.01 0.08 -0.04 3.15 3.13 2cgwA1 PHE 70 HB3 -0.03 0.15 0.14 -0.04 3.06 3.28 2cgwA1 PHE 70 HD2 0.01 0.03 -0.13 -0.04 7.28 7.16 2cgwA1 PHE 70 HE2 0.08 -0.05 -0.09 -0.04 7.38 7.28 2cgwA1 PHE 70 HZ 0.06 -0.06 -0.19 -0.04 7.32 7.08 2cgwA1 TYR 71 H -0.44 0.85 0.36 -0.55 8.29 8.51 2cgwA1 TYR 71 HA -0.11 0.21 0.92 -0.75 4.56 4.84 2cgwA1 TYR 71 HB2 -0.13 -0.02 -0.06 -0.04 3.06 2.81 2cgwA1 TYR 71 HB3 -0.10 -0.03 -0.00 -0.04 2.98 2.81 2cgwA1 TYR 71 HD2 -0.03 0.04 -0.23 -0.04 7.15 6.89 2cgwA1 TYR 71 HE2 0.03 0.01 -0.13 -0.04 6.85 6.71 2cgwA1 GLY 72 H -0.71 0.26 0.30 -0.55 8.43 7.74 2cgwA1 GLY 72 HA2 -0.19 0.09 0.29 -0.51 4.01 3.69 2cgwA1 GLY 72 HA3 -0.16 0.11 0.55 -0.51 4.01 4.00 2cgwA1 HIS 73 H -0.05 0.29 0.22 -0.55 8.41 8.32 2cgwA1 HIS 73 HA 0.26 0.44 0.95 -0.75 4.63 5.52 2cgwA1 HIS 73 HB2 0.19 0.02 -0.01 -0.04 3.26 3.42 2cgwA1 HIS 73 HB3 0.35 -0.00 -0.13 -0.04 3.20 3.38 2cgwA1 HIS 73 HD2 0.33 -0.04 -0.02 -0.04 6.97 7.19 2cgwA1 HIS 73 HE1 0.08 -0.00 -0.05 -0.04 7.75 7.73 2cgwA1 ARG 74 H 0.32 0.36 0.30 -0.55 8.46 8.89 2cgwA1 ARG 74 HA 0.04 0.16 0.61 -0.75 4.34 4.39 2cgwA1 ARG 74 HB2 0.25 0.04 -0.00 -0.04 1.90 2.15 2cgwA1 ARG 74 HB3 0.10 -0.11 0.16 -0.04 1.80 1.91 2cgwA1 ARG 74 HG2 0.05 -0.07 -0.46 -0.04 1.67 1.15 2cgwA1 ARG 74 HG3 0.04 0.02 -0.07 -0.04 1.67 1.63 2cgwA1 ARG 74 HD2 -0.01 -0.05 0.03 -0.04 3.22 3.15 2cgwA1 ARG 74 HD3 -0.07 0.11 0.09 -0.04 3.22 3.32 2cgwA1 ARG 75 H 0.11 0.04 0.15 -0.55 8.46 8.21 2cgwA1 ARG 75 HA 0.10 0.25 0.73 -0.75 4.34 4.66 2cgwA1 ARG 75 HB2 0.09 -0.01 -0.07 -0.04 1.90 1.87 2cgwA1 ARG 75 HB3 0.07 -0.06 0.06 -0.04 1.80 1.83 2cgwA1 ARG 75 HG2 0.05 -0.04 -0.07 -0.04 1.67 1.56 2cgwA1 ARG 75 HG3 0.05 0.15 -0.23 -0.04 1.67 1.59 2cgwA1 ARG 75 HD2 0.03 0.03 -0.10 -0.04 3.22 3.14 2cgwA1 ARG 75 HD3 0.07 -0.04 -0.08 -0.04 3.22 3.12 2cgwA1 GLU 76 H 0.12 -0.03 0.10 -0.55 8.60 8.24 2cgwA1 GLU 76 HA 0.11 -0.04 0.35 -0.75 4.29 3.96 2cgwA1 GLU 76 HB2 0.39 -0.05 -0.17 -0.04 2.09 2.22 2cgwA1 GLU 76 HB3 0.39 0.09 0.08 -0.04 1.99 2.51 2cgwA1 GLU 76 HG2 0.25 0.06 0.03 -0.04 2.34 2.63 2cgwA1 GLU 76 HG3 0.14 -0.02 0.04 -0.04 2.34 2.45 2cgwA1 GLY 77 H 0.06 0.06 -0.05 -0.55 8.43 7.95 2cgwA1 GLY 77 HA2 0.03 0.01 0.31 -0.51 4.01 3.86 2cgwA1 GLY 77 HA3 0.03 0.11 0.90 -0.51 4.01 4.55 2cgwA1 ASN 78 H 0.01 0.13 0.18 -0.55 8.53 8.30 2cgwA1 ASN 78 HA 0.00 0.17 0.80 -0.75 4.76 4.98 2cgwA1 ASN 78 HB2 -0.01 0.03 0.17 -0.04 2.88 3.03 2cgwA1 ASN 78 HB3 -0.01 -0.25 0.13 -0.04 2.79 2.61 2cgwA1 ASN 78 HD21 0.00 0.06 -0.00 -0.04 7.03 7.05 2cgwA1 ASN 78 HD22 0.00 -0.01 0.04 -0.04 7.74 7.73 2cgwA1 ILE 79 H -0.03 0.16 -0.31 -0.55 8.25 7.52 2cgwA1 ILE 79 HA -0.15 0.08 0.32 -0.75 4.18 3.67 2cgwA1 ILE 79 HB -0.16 0.16 0.10 -0.04 1.89 1.95 2cgwA1 ILE 79 HG12 -0.02 -0.02 0.15 -0.04 1.49 1.56 2cgwA1 ILE 79 HG13 -0.05 0.03 0.02 -0.04 1.21 1.17 2cgwA1 ILE 79 HG23 -0.63 -0.01 -0.26 -0.04 0.93 -0.02 2cgwA1 ILE 79 HD13 -0.06 -0.06 -0.09 -0.04 0.88 0.64 2cgwA1 GLN 80 H -0.12 0.39 0.44 -0.55 8.47 8.63 2cgwA1 GLN 80 HA 0.00 0.31 0.85 -0.75 4.36 4.76 2cgwA1 GLN 80 HB2 -0.05 -0.08 0.22 -0.04 2.15 2.20 2cgwA1 GLN 80 HB3 0.03 -0.04 -0.01 -0.04 2.02 1.96 2cgwA1 GLN 80 HG2 0.00 0.09 0.02 -0.04 2.40 2.47 2cgwA1 GLN 80 HG3 0.01 -0.11 0.01 -0.04 2.39 2.25 2cgwA1 GLN 80 HE21 0.12 -0.02 -0.13 -0.04 6.97 6.90 2cgwA1 GLN 80 HE22 0.05 -0.01 -0.06 -0.04 7.69 7.62 2cgwA1 TYR 81 H 0.20 0.44 0.27 -0.55 8.29 8.66 2cgwA1 TYR 81 HA -0.11 0.35 0.98 -0.75 4.56 5.02 2cgwA1 TYR 81 HB2 0.14 -0.13 0.15 -0.04 3.06 3.18 2cgwA1 TYR 81 HB3 -0.48 0.01 -0.07 -0.04 2.98 2.41 2cgwA1 TYR 81 HD2 -0.04 -0.03 -0.16 -0.04 7.15 6.88 2cgwA1 TYR 81 HE2 0.01 -0.02 -0.12 -0.04 6.85 6.68 2cgwA1 LEU 82 H -0.03 0.45 0.18 -0.55 8.37 8.42 2cgwA1 LEU 82 HA 0.21 0.23 1.01 -0.75 4.35 5.05 2cgwA1 LEU 82 HB2 0.07 -0.10 0.12 -0.04 1.64 1.68 2cgwA1 LEU 82 HB3 0.35 0.07 0.05 -0.04 1.64 2.07 2cgwA1 LEU 82 HG 0.01 -0.01 -0.02 -0.04 1.64 1.59 2cgwA1 LEU 82 HD13 0.05 -0.01 -0.08 -0.04 0.93 0.85 2cgwA1 LEU 82 HD23 0.13 -0.01 -0.15 -0.04 0.89 0.81 2cgwA1 PHE 83 H 0.14 0.82 0.40 -0.55 8.34 9.14 2cgwA1 PHE 83 HA -0.13 0.23 0.90 -0.75 4.62 4.86 2cgwA1 PHE 83 HB2 -0.19 -0.08 0.13 -0.04 3.15 2.96 2cgwA1 PHE 83 HB3 -0.14 0.01 -0.06 -0.04 3.06 2.82 2cgwA1 PHE 83 HD2 -0.41 0.09 -0.17 -0.04 7.28 6.75 2cgwA1 PHE 83 HE2 -0.44 -0.01 -0.12 -0.04 7.38 6.77 2cgwA1 PHE 83 HZ -0.29 0.02 -0.10 -0.04 7.32 6.92 2cgwA1 LEU 84 H -0.04 0.90 0.40 -0.55 8.37 9.08 2cgwA1 LEU 84 HA -0.26 0.26 1.01 -0.75 4.35 4.60 2cgwA1 LEU 84 HB2 -0.01 -0.04 -0.05 -0.04 1.64 1.50 2cgwA1 LEU 84 HB3 -0.01 0.06 -0.03 -0.04 1.64 1.61 2cgwA1 LEU 84 HG 0.03 -0.05 -0.52 -0.04 1.64 1.06 2cgwA1 LEU 84 HD13 0.04 -0.04 -0.10 -0.04 0.93 0.79 2cgwA1 LEU 84 HD23 0.20 0.02 -0.11 -0.04 0.89 0.96 2cgwA1 GLU 85 H -0.38 0.70 0.22 -0.55 8.60 8.59 2cgwA1 GLU 85 HA 0.10 0.01 0.49 -0.75 4.29 4.13 2cgwA1 GLU 85 HB2 -0.15 0.01 0.27 -0.04 2.09 2.18 2cgwA1 GLU 85 HB3 -0.02 -0.05 0.05 -0.04 1.99 1.94 2cgwA1 GLU 85 HG2 0.08 0.12 -0.05 -0.04 2.34 2.44 2cgwA1 GLU 85 HG3 0.12 0.03 0.09 -0.04 2.34 2.54 2cgwA1 TYR 86 H 0.28 0.17 0.24 -0.55 8.29 8.44 2cgwA1 TYR 86 HA 0.04 0.12 0.79 -0.75 4.56 4.75 2cgwA1 TYR 86 HB2 0.07 -0.07 -0.15 -0.04 3.06 2.87 2cgwA1 TYR 86 HB3 0.09 0.04 -0.00 -0.04 2.98 3.07 2cgwA1 TYR 86 HD2 0.05 -0.01 -0.11 -0.04 7.15 7.04 2cgwA1 TYR 86 HE2 0.04 0.03 -0.10 -0.04 6.85 6.77 2cgwA1 CYS 87 H -0.27 0.22 0.00 -0.55 8.50 7.91 2cgwA1 CYS 87 HA -0.22 0.02 0.82 -0.75 4.58 4.45 2cgwA1 CYS 87 HB2 -0.11 -0.01 0.05 -0.04 2.97 2.86 2cgwA1 CYS 87 HB3 -0.10 0.13 -0.32 -0.04 2.97 2.63 2cgwA1 SER 88 H -0.33 0.09 0.07 -0.55 8.46 7.74 2cgwA1 SER 88 HA -0.52 0.08 0.25 -0.75 4.49 3.55 2cgwA1 SER 88 HB2 0.04 0.05 0.06 -0.04 3.95 4.06 2cgwA1 SER 88 HB3 -0.07 -0.02 0.00 -0.04 3.93 3.80 2cgwA1 GLY 89 H -0.11 0.29 -0.24 -0.55 8.43 7.83 2cgwA1 GLY 89 HA2 -0.02 0.06 0.48 -0.51 4.01 4.02 2cgwA1 GLY 89 HA3 -0.03 0.02 0.12 -0.51 4.01 3.61 2cgwA1 GLY 90 H -0.10 0.27 -0.31 -0.55 8.43 7.75 2cgwA1 GLY 90 HA2 -0.03 0.02 0.31 -0.51 4.01 3.81 2cgwA1 GLY 90 HA3 -0.01 0.11 0.59 -0.51 4.01 4.18 2cgwA1 GLU 91 H 0.00 0.16 0.20 -0.55 8.60 8.41 2cgwA1 GLU 91 HA -0.04 0.20 0.58 -0.75 4.29 4.28 2cgwA1 GLU 91 HB2 0.06 -0.04 0.15 -0.04 2.09 2.21 2cgwA1 GLU 91 HB3 0.05 -0.10 0.04 -0.04 1.99 1.94 2cgwA1 GLU 91 HG2 -0.03 0.20 0.01 -0.04 2.34 2.48 2cgwA1 GLU 91 HG3 -0.01 -0.06 -0.02 -0.04 2.34 2.20 2cgwA1 LEU 92 H -0.09 0.91 0.36 -0.55 8.37 9.00 2cgwA1 LEU 92 HA -0.24 0.07 0.42 -0.75 4.35 3.85 2cgwA1 LEU 92 HB2 -0.27 0.03 0.05 -0.04 1.64 1.42 2cgwA1 LEU 92 HB3 -0.10 0.05 0.19 -0.04 1.64 1.73 2cgwA1 LEU 92 HG -0.15 -0.02 -0.27 -0.04 1.64 1.16 2cgwA1 LEU 92 HD13 -0.71 0.01 -0.05 -0.04 0.93 0.14 2cgwA1 LEU 92 HD23 -0.08 -0.02 -0.11 -0.04 0.89 0.63 2cgwA1 PHE 93 H 0.11 0.27 -0.32 -0.55 8.34 7.84 2cgwA1 PHE 93 HA -0.05 0.05 0.31 -0.75 4.62 4.18 2cgwA1 PHE 93 HB2 -0.06 -0.18 -0.28 -0.04 3.15 2.60 2cgwA1 PHE 93 HB3 -0.05 0.01 -0.09 -0.04 3.06 2.88 2cgwA1 PHE 93 HD2 -0.02 -0.04 -0.18 -0.04 7.28 7.00 2cgwA1 PHE 93 HE2 -0.01 0.00 -0.04 -0.04 7.38 7.30 2cgwA1 PHE 93 HZ -0.01 0.00 -0.01 -0.04 7.32 7.26 2cgwA1 ASP 94 H 0.10 0.33 -0.42 -0.55 8.40 7.86 2cgwA1 ASP 94 HA 0.00 0.14 0.53 -0.75 4.63 4.54 2cgwA1 ASP 94 HB2 0.05 0.12 0.11 -0.04 2.71 2.94 2cgwA1 ASP 94 HB3 0.04 0.01 0.14 -0.04 2.70 2.85 2cgwA1 ARG 95 H -0.07 0.48 -0.38 -0.55 8.46 7.94 2cgwA1 ARG 95 HA -0.02 0.13 0.79 -0.75 4.34 4.49 2cgwA1 ARG 95 HB2 -0.05 0.03 0.02 -0.04 1.90 1.86 2cgwA1 ARG 95 HB3 0.05 -0.06 0.12 -0.04 1.80 1.88 2cgwA1 ARG 95 HG2 -0.07 0.05 -0.05 -0.04 1.67 1.55 2cgwA1 ARG 95 HG3 -0.08 -0.06 -0.07 -0.04 1.67 1.41 2cgwA1 ARG 95 HD2 0.01 0.07 -0.18 -0.04 3.22 3.08 2cgwA1 ARG 95 HD3 -0.00 0.07 -0.16 -0.04 3.22 3.08 2cgwA1 ILE 96 H -0.17 0.31 -0.28 -0.55 8.25 7.56 2cgwA1 ILE 96 HA -0.09 0.25 0.79 -0.75 4.18 4.38 2cgwA1 ILE 96 HB -0.33 0.08 0.15 -0.04 1.89 1.75 2cgwA1 ILE 96 HG12 -0.08 0.02 -0.18 -0.04 1.49 1.21 2cgwA1 ILE 96 HG13 -0.12 0.07 -0.20 -0.04 1.21 0.92 2cgwA1 ILE 96 HG23 -0.18 -0.02 -0.20 -0.04 0.93 0.49 2cgwA1 ILE 96 HD13 -0.11 -0.06 -0.19 -0.04 0.88 0.49 2cgwA1 GLU 97 H -0.07 0.65 0.23 -0.55 8.60 8.86 2cgwA1 GLU 97 HA -0.09 0.10 0.51 -0.75 4.29 4.05 2cgwA1 GLU 97 HB2 -0.05 0.09 0.14 -0.04 2.09 2.23 2cgwA1 GLU 97 HB3 -0.06 -0.09 0.08 -0.04 1.99 1.88 2cgwA1 GLU 97 HG2 -0.04 -0.05 -0.01 -0.04 2.34 2.20 2cgwA1 GLU 97 HG3 -0.05 0.05 0.04 -0.04 2.34 2.34 2cgwA1 PRO 98 HA -0.13 0.19 0.51 -0.51 4.44 4.50 2cgwA1 PRO 98 HB2 -0.06 -0.03 0.12 -0.04 2.28 2.27 2cgwA1 PRO 98 HB3 -0.08 -0.00 0.16 -0.04 2.02 2.06 2cgwA1 PRO 98 HG2 -0.06 -0.03 0.13 -0.04 2.03 2.02 2cgwA1 PRO 98 HG3 -0.13 0.06 0.15 -0.04 2.03 2.07 2cgwA1 PRO 98 HD2 -0.07 0.02 0.23 -0.04 3.68 3.83 2cgwA1 PRO 98 HD3 -0.12 0.32 0.36 -0.04 3.65 4.17 2cgwA1 ASP 99 H -0.11 0.51 0.25 -0.55 8.40 8.50 2cgwA1 ASP 99 HA -0.11 0.06 0.32 -0.75 4.63 4.14 2cgwA1 ASP 99 HB2 -0.07 -0.13 -0.33 -0.04 2.71 2.14 2cgwA1 ASP 99 HB3 -0.06 0.08 0.11 -0.04 2.70 2.79 2cgwA1 ILE 100 H -0.09 0.45 -0.46 -0.55 8.25 7.60 2cgwA1 ILE 100 HA -0.07 0.21 0.98 -0.75 4.18 4.55 2cgwA1 ILE 100 HB -0.06 0.03 -0.08 -0.04 1.89 1.75 2cgwA1 ILE 100 HG12 -0.04 -0.06 -0.09 -0.04 1.49 1.26 2cgwA1 ILE 100 HG13 -0.05 0.04 -0.49 -0.04 1.21 0.67 2cgwA1 ILE 100 HG23 -0.04 -0.03 -0.32 -0.04 0.93 0.50 2cgwA1 ILE 100 HD13 -0.04 -0.01 -0.08 -0.04 0.88 0.71 2cgwA1 GLY 101 H -0.09 0.48 0.11 -0.55 8.43 8.38 2cgwA1 GLY 101 HA2 -0.09 -0.04 0.25 -0.51 4.01 3.61 2cgwA1 GLY 101 HA3 -0.08 0.21 0.54 -0.51 4.01 4.18 2cgwA1 MET 102 H -0.02 0.50 0.31 -0.55 8.47 8.71 2cgwA1 MET 102 HA -0.00 0.06 0.58 -0.75 4.52 4.40 2cgwA1 MET 102 HB2 0.06 -0.07 0.18 -0.04 2.15 2.28 2cgwA1 MET 102 HB3 0.02 0.22 -0.10 -0.04 2.03 2.13 2cgwA1 MET 102 HG2 0.05 0.20 -0.05 -0.04 2.63 2.79 2cgwA1 MET 102 HG3 0.07 0.02 -0.28 -0.04 2.56 2.33 2cgwA1 MET 102 HE3 0.06 0.00 -0.18 -0.04 2.10 1.94 2cgwA1 PRO 103 HA 0.01 0.09 0.57 -0.51 4.44 4.60 2cgwA1 PRO 103 HB2 0.00 -0.17 0.11 -0.04 2.28 2.18 2cgwA1 PRO 103 HB3 0.00 0.05 0.15 -0.04 2.02 2.18 2cgwA1 PRO 103 HG2 0.00 0.03 0.12 -0.04 2.03 2.14 2cgwA1 PRO 103 HG3 0.00 0.08 0.11 -0.04 2.03 2.18 2cgwA1 PRO 103 HD2 0.03 0.08 0.23 -0.04 3.68 3.98 2cgwA1 PRO 103 HD3 0.01 0.19 0.22 -0.04 3.65 4.03 2cgwA1 GLU 104 H 0.03 0.17 0.25 -0.55 8.60 8.51 2cgwA1 GLU 104 HA 0.11 0.10 0.39 -0.75 4.29 4.14 2cgwA1 GLU 104 HB2 0.07 0.09 0.23 -0.04 2.09 2.44 2cgwA1 GLU 104 HB3 0.11 -0.00 0.11 -0.04 1.99 2.18 2cgwA1 GLU 104 HG2 0.50 -0.06 -0.04 -0.04 2.34 2.69 2cgwA1 GLU 104 HG3 0.17 0.06 0.09 -0.04 2.34 2.62 2cgwA1 PRO 105 HA -0.07 0.08 0.48 -0.51 4.44 4.42 2cgwA1 PRO 105 HB2 -0.05 0.02 -0.09 -0.04 2.28 2.12 2cgwA1 PRO 105 HB3 -0.06 -0.01 -0.18 -0.04 2.02 1.73 2cgwA1 PRO 105 HG2 -0.01 0.07 0.02 -0.04 2.03 2.07 2cgwA1 PRO 105 HG3 -0.01 0.09 0.01 -0.04 2.03 2.09 2cgwA1 PRO 105 HD2 0.01 0.03 -0.14 -0.04 3.68 3.53 2cgwA1 PRO 105 HD3 0.04 0.09 0.12 -0.04 3.65 3.86 2cgwA1 ASP 106 H -0.04 0.22 -0.18 -0.55 8.40 7.86 2cgwA1 ASP 106 HA -0.28 0.05 0.61 -0.75 4.63 4.26 2cgwA1 ASP 106 HB2 0.02 0.19 0.07 -0.04 2.71 2.95 2cgwA1 ASP 106 HB3 -0.08 -0.00 -0.02 -0.04 2.70 2.56 2cgwA1 ALA 107 H 0.06 0.50 -0.19 -0.55 8.40 8.22 2cgwA1 ALA 107 HA 0.26 0.01 0.35 -0.75 4.34 4.21 2cgwA1 ALA 107 HB3 0.15 0.06 -0.05 -0.04 1.41 1.53 2cgwA1 GLN 108 H 0.03 0.52 -0.19 -0.55 8.47 8.29 2cgwA1 GLN 108 HA -0.09 0.01 0.42 -0.75 4.36 3.94 2cgwA1 GLN 108 HB2 -0.42 0.06 0.09 -0.04 2.15 1.84 2cgwA1 GLN 108 HB3 -0.37 0.03 0.12 -0.04 2.02 1.76 2cgwA1 GLN 108 HG2 -1.39 -0.09 -0.10 -0.04 2.40 0.78 2cgwA1 GLN 108 HG3 -1.65 -0.04 0.01 -0.04 2.39 0.67 2cgwA1 GLN 108 HE21 -0.45 0.51 0.03 -0.04 6.97 7.02 2cgwA1 GLN 108 HE22 -1.18 0.18 0.07 -0.04 7.69 6.72 2cgwA1 ARG 109 H -0.24 0.46 -0.16 -0.55 8.46 7.96 2cgwA1 ARG 109 HA -0.18 0.02 0.48 -0.75 4.34 3.91 2cgwA1 ARG 109 HB2 -0.22 0.08 0.16 -0.04 1.90 1.89 2cgwA1 ARG 109 HB3 -0.43 0.11 0.13 -0.04 1.80 1.56 2cgwA1 ARG 109 HG2 -0.14 -0.05 -0.05 -0.04 1.67 1.39 2cgwA1 ARG 109 HG3 -0.08 -0.03 0.07 -0.04 1.67 1.59 2cgwA1 ARG 109 HD2 -0.10 -0.03 -0.01 -0.04 3.22 3.04 2cgwA1 ARG 109 HD3 -0.16 0.01 -0.00 -0.04 3.22 3.02 2cgwA1 PHE 110 H -0.11 0.50 -0.24 -0.55 8.34 7.93 2cgwA1 PHE 110 HA 0.03 0.00 0.46 -0.75 4.62 4.35 2cgwA1 PHE 110 HB2 0.07 0.12 0.09 -0.04 3.15 3.39 2cgwA1 PHE 110 HB3 0.05 -0.09 -0.05 -0.04 3.06 2.93 2cgwA1 PHE 110 HD2 0.02 -0.06 -0.08 -0.04 7.28 7.12 2cgwA1 PHE 110 HE2 0.00 0.14 -0.04 -0.04 7.38 7.44 2cgwA1 PHE 110 HZ 0.00 -0.02 -0.04 -0.04 7.32 7.23 2cgwA1 PHE 111 H 0.29 0.70 -0.08 -0.55 8.34 8.70 2cgwA1 PHE 111 HA 0.15 -0.04 0.57 -0.75 4.62 4.54 2cgwA1 PHE 111 HB2 0.21 0.11 0.11 -0.04 3.15 3.54 2cgwA1 PHE 111 HB3 0.04 0.12 0.11 -0.04 3.06 3.29 2cgwA1 PHE 111 HD2 0.27 0.04 -0.09 -0.04 7.28 7.46 2cgwA1 PHE 111 HE2 0.26 0.04 -0.14 -0.04 7.38 7.51 2cgwA1 PHE 111 HZ 0.16 -0.01 -0.12 -0.04 7.32 7.31 2cgwA1 HIS 112 H -0.10 0.73 -0.10 -0.55 8.41 8.39 2cgwA1 HIS 112 HA 0.03 -0.00 0.45 -0.75 4.63 4.35 2cgwA1 HIS 112 HB2 -0.08 0.13 0.21 -0.04 3.26 3.48 2cgwA1 HIS 112 HB3 -0.06 -0.08 0.04 -0.04 3.20 3.06 2cgwA1 HIS 112 HD2 -1.40 -0.12 -0.01 -0.04 6.97 5.40 2cgwA1 HIS 112 HE1 -0.36 -0.02 -0.03 -0.04 7.75 7.30 2cgwA1 GLN 113 H 0.12 0.54 -0.17 -0.55 8.47 8.41 2cgwA1 GLN 113 HA 0.10 -0.02 0.30 -0.75 4.36 3.98 2cgwA1 GLN 113 HB2 0.16 0.10 0.22 -0.04 2.15 2.58 2cgwA1 GLN 113 HB3 0.11 -0.02 0.12 -0.04 2.02 2.19 2cgwA1 GLN 113 HG2 0.07 -0.07 0.03 -0.04 2.40 2.39 2cgwA1 GLN 113 HG3 0.08 0.29 0.15 -0.04 2.39 2.87 2cgwA1 GLN 113 HE21 0.03 0.03 0.00 -0.04 6.97 6.99 2cgwA1 GLN 113 HE22 0.02 0.00 0.01 -0.04 7.69 7.68 2cgwA1 LEU 114 H 0.05 0.68 -0.08 -0.55 8.37 8.48 2cgwA1 LEU 114 HA -0.01 -0.02 0.46 -0.75 4.35 4.02 2cgwA1 LEU 114 HB2 0.02 0.04 0.07 -0.04 1.64 1.74 2cgwA1 LEU 114 HB3 -0.14 0.15 0.18 -0.04 1.64 1.79 2cgwA1 LEU 114 HG -0.13 -0.02 -0.18 -0.04 1.64 1.27 2cgwA1 LEU 114 HD13 -0.06 -0.04 -0.03 -0.04 0.93 0.76 2cgwA1 LEU 114 HD23 0.06 0.00 -0.05 -0.04 0.89 0.86 2cgwA1 MET 115 H -0.17 0.72 -0.10 -0.55 8.47 8.37 2cgwA1 MET 115 HA -0.14 -0.07 0.37 -0.75 4.52 3.92 2cgwA1 MET 115 HB2 0.07 0.20 0.16 -0.04 2.15 2.53 2cgwA1 MET 115 HB3 -0.01 -0.08 -0.03 -0.04 2.03 1.87 2cgwA1 MET 115 HG2 -0.73 0.18 0.01 -0.04 2.63 2.06 2cgwA1 MET 115 HG3 -0.05 -0.02 -0.05 -0.04 2.56 2.40 2cgwA1 MET 115 HE3 -0.43 0.02 -0.09 -0.04 2.10 1.56 2cgwA1 ALA 116 H 0.05 0.65 -0.16 -0.55 8.40 8.40 2cgwA1 ALA 116 HA 0.06 -0.00 0.48 -0.75 4.34 4.12 2cgwA1 ALA 116 HB3 0.15 0.02 0.09 -0.04 1.41 1.63 2cgwA1 GLY 117 H 0.03 0.60 -0.10 -0.55 8.43 8.41 2cgwA1 GLY 117 HA2 -0.17 -0.07 0.36 -0.51 4.01 3.62 2cgwA1 GLY 117 HA3 0.02 0.12 0.30 -0.51 4.01 3.94 2cgwA1 VAL 118 H -0.07 0.69 -0.03 -0.55 8.24 8.28 2cgwA1 VAL 118 HA -0.12 -0.02 0.50 -0.75 4.13 3.73 2cgwA1 VAL 118 HB -0.15 0.09 0.12 -0.04 2.12 2.13 2cgwA1 VAL 118 HG13 -0.48 -0.03 -0.11 -0.04 0.97 0.31 2cgwA1 VAL 118 HG23 -0.10 0.02 0.00 -0.04 0.95 0.83 2cgwA1 VAL 119 H -0.07 0.84 0.02 -0.55 8.24 8.48 2cgwA1 VAL 119 HA -0.01 -0.06 0.41 -0.75 4.13 3.72 2cgwA1 VAL 119 HB 0.01 0.15 0.13 -0.04 2.12 2.38 2cgwA1 VAL 119 HG13 0.05 -0.02 -0.14 -0.04 0.97 0.82 2cgwA1 VAL 119 HG23 0.01 0.01 0.02 -0.04 0.95 0.94 2cgwA1 TYR 120 H -0.01 0.45 -0.35 -0.55 8.29 7.83 2cgwA1 TYR 120 HA -0.06 0.02 0.42 -0.75 4.56 4.19 2cgwA1 TYR 120 HB2 -0.62 0.00 0.11 -0.04 3.06 2.52 2cgwA1 TYR 120 HB3 -0.43 0.18 0.18 -0.04 2.98 2.87 2cgwA1 TYR 120 HD2 -0.01 0.01 -0.06 -0.04 7.15 7.04 2cgwA1 TYR 120 HE2 0.03 -0.00 -0.05 -0.04 6.85 6.79 2cgwA1 LEU 121 H 0.07 0.54 0.01 -0.55 8.37 8.44 2cgwA1 LEU 121 HA -0.12 0.01 0.45 -0.75 4.35 3.93 2cgwA1 LEU 121 HB2 0.11 0.03 0.18 -0.04 1.64 1.92 2cgwA1 LEU 121 HB3 0.24 0.04 -0.06 -0.04 1.64 1.81 2cgwA1 LEU 121 HG 0.25 0.20 0.04 -0.04 1.64 2.09 2cgwA1 LEU 121 HD13 0.36 -0.04 -0.11 -0.04 0.93 1.10 2cgwA1 LEU 121 HD23 0.24 -0.01 -0.10 -0.04 0.89 0.98 2cgwA1 HIS 122 H 0.10 0.64 -0.03 -0.55 8.41 8.58 2cgwA1 HIS 122 HA 0.35 0.00 0.48 -0.75 4.63 4.71 2cgwA1 HIS 122 HB2 0.08 0.11 0.16 -0.04 3.26 3.57 2cgwA1 HIS 122 HB3 0.16 -0.08 0.02 -0.04 3.20 3.26 2cgwA1 HIS 122 HD2 0.16 0.24 0.04 -0.04 6.97 7.36 2cgwA1 HIS 122 HE1 0.01 0.06 0.06 -0.04 7.75 7.83 2cgwA1 GLY 123 H 0.02 0.50 -0.34 -0.55 8.43 8.07 2cgwA1 GLY 123 HA2 0.01 -0.05 0.44 -0.51 4.01 3.90 2cgwA1 GLY 123 HA3 -0.06 0.05 0.35 -0.51 4.01 3.85 2cgwA1 ILE 124 H -0.20 0.41 -0.17 -0.55 8.25 7.74 2cgwA1 ILE 124 HA -0.14 0.16 0.92 -0.75 4.18 4.36 2cgwA1 ILE 124 HB -0.14 -0.04 0.19 -0.04 1.89 1.86 2cgwA1 ILE 124 HG12 -0.45 0.13 0.12 -0.04 1.49 1.25 2cgwA1 ILE 124 HG13 -0.14 -0.06 -0.11 -0.04 1.21 0.86 2cgwA1 ILE 124 HG23 -0.26 0.01 -0.02 -0.04 0.93 0.62 2cgwA1 ILE 124 HD13 -0.17 -0.02 -0.07 -0.04 0.88 0.58 2cgwA1 GLY 125 H -0.08 0.33 -0.38 -0.55 8.43 7.75 2cgwA1 GLY 125 HA2 -0.73 0.00 0.28 -0.51 4.01 3.05 2cgwA1 GLY 125 HA3 -0.35 0.13 0.35 -0.51 4.01 3.63 2cgwA1 ILE 126 H 0.08 0.56 -0.05 -0.55 8.25 8.29 2cgwA1 ILE 126 HA 0.18 0.25 0.99 -0.75 4.18 4.85 2cgwA1 ILE 126 HB 0.08 -0.01 0.01 -0.04 1.89 1.93 2cgwA1 ILE 126 HG12 0.03 -0.02 -0.15 -0.04 1.49 1.31 2cgwA1 ILE 126 HG13 -0.00 0.06 -0.36 -0.04 1.21 0.87 2cgwA1 ILE 126 HG23 0.19 -0.03 -0.27 -0.04 0.93 0.77 2cgwA1 ILE 126 HD13 -0.06 -0.00 -0.09 -0.04 0.88 0.69 2cgwA1 THR 127 H 0.30 0.69 0.26 -0.55 8.28 8.98 2cgwA1 THR 127 HA 0.32 0.12 0.75 -0.75 4.39 4.83 2cgwA1 THR 127 HB -0.14 0.00 -0.05 -0.04 4.32 4.10 2cgwA1 THR 127 HG23 0.13 0.04 -0.03 -0.04 1.22 1.31 2cgwA1 HIS 128 H 0.29 0.13 0.04 -0.55 8.41 8.33 2cgwA1 HIS 128 HA 0.10 0.13 0.44 -0.75 4.63 4.54 2cgwA1 HIS 128 HB2 0.04 0.08 -0.00 -0.04 3.26 3.34 2cgwA1 HIS 128 HB3 0.02 -0.10 0.06 -0.04 3.20 3.13 2cgwA1 HIS 128 HD2 -1.03 -0.02 -0.24 -0.04 6.97 5.64 2cgwA1 HIS 128 HE1 -0.16 0.15 -0.14 -0.04 7.75 7.56 2cgwA1 ARG 129 H 0.20 0.01 -0.07 -0.55 8.46 8.05 2cgwA1 ARG 129 HA 0.13 -0.01 0.22 -0.75 4.34 3.92 2cgwA1 ARG 129 HB2 0.03 0.34 -0.25 -0.04 1.90 1.98 2cgwA1 ARG 129 HB3 0.07 -0.01 0.01 -0.04 1.80 1.83 2cgwA1 ARG 129 HG2 0.10 -0.09 -0.10 -0.04 1.67 1.55 2cgwA1 ARG 129 HG3 0.09 0.01 -0.40 -0.04 1.67 1.33 2cgwA1 ARG 129 HD2 0.10 -0.00 -0.08 -0.04 3.22 3.20 2cgwA1 ARG 129 HD3 0.09 -0.06 -0.07 -0.04 3.22 3.14 2cgwA1 ASP 130 H 0.55 0.04 -0.53 -0.55 8.40 7.91 2cgwA1 ASP 130 HA 0.08 0.13 0.41 -0.75 4.63 4.50 2cgwA1 ASP 130 HB2 0.02 0.07 -0.23 -0.04 2.71 2.52 2cgwA1 ASP 130 HB3 0.08 0.04 0.05 -0.04 2.70 2.83 2cgwA1 ILE 131 H 0.07 0.08 -0.05 -0.55 8.25 7.80 2cgwA1 ILE 131 HA -0.26 0.09 0.43 -0.75 4.18 3.69 2cgwA1 ILE 131 HB 0.02 -0.00 0.05 -0.04 1.89 1.92 2cgwA1 ILE 131 HG12 -0.33 0.09 -0.03 -0.04 1.49 1.18 2cgwA1 ILE 131 HG13 -0.14 -0.21 -0.02 -0.04 1.21 0.79 2cgwA1 ILE 131 HG23 -0.06 0.02 -0.25 -0.04 0.93 0.60 2cgwA1 ILE 131 HD13 -0.00 0.01 0.03 -0.04 0.88 0.87 2cgwA1 LYS 132 H -0.20 0.36 0.24 -0.55 8.42 8.27 2cgwA1 LYS 132 HA -0.43 0.17 0.37 -0.75 4.32 3.68 2cgwA1 LYS 132 HB2 -0.93 -0.00 0.07 -0.04 1.87 0.96 2cgwA1 LYS 132 HB3 -1.19 0.16 -0.13 -0.04 1.79 0.59 2cgwA1 LYS 132 HG2 -0.22 0.27 -0.23 -0.04 1.46 1.24 2cgwA1 LYS 132 HG3 -0.22 -0.27 -0.18 -0.04 1.46 0.75 2cgwA1 LYS 132 HD2 -0.23 -0.03 -0.08 -0.04 1.69 1.31 2cgwA1 LYS 132 HD3 -0.28 0.02 -0.15 -0.04 1.68 1.24 2cgwA1 LYS 132 HE2 -0.07 0.09 -0.09 -0.04 2.99 2.88 2cgwA1 LYS 132 HE3 -0.10 -0.06 -0.11 -0.04 2.99 2.68 2cgwA1 PRO 133 HA -0.03 0.12 0.33 -0.51 4.44 4.34 2cgwA1 PRO 133 HB2 0.27 0.02 0.01 -0.04 2.28 2.54 2cgwA1 PRO 133 HB3 0.04 0.10 -0.12 -0.04 2.02 2.00 2cgwA1 PRO 133 HG2 0.15 0.13 -0.01 -0.04 2.03 2.26 2cgwA1 PRO 133 HG3 0.07 0.08 -0.02 -0.04 2.03 2.13 2cgwA1 PRO 133 HD2 0.03 0.11 0.13 -0.04 3.68 3.91 2cgwA1 PRO 133 HD3 -0.08 0.18 0.15 -0.04 3.65 3.86 2cgwA1 GLU 134 H -0.05 0.16 -0.20 -0.55 8.60 7.95 2cgwA1 GLU 134 HA -0.06 0.04 0.48 -0.75 4.29 4.01 2cgwA1 GLU 134 HB2 -0.13 0.03 -0.05 -0.04 2.09 1.89 2cgwA1 GLU 134 HB3 -0.15 0.03 0.03 -0.04 1.99 1.86 2cgwA1 GLU 134 HG2 -0.36 0.05 -0.00 -0.04 2.34 1.98 2cgwA1 GLU 134 HG3 -0.50 -0.00 0.00 -0.04 2.34 1.80 2cgwA1 ASN 135 H -0.10 0.34 -0.35 -0.55 8.53 7.87 2cgwA1 ASN 135 HA -0.05 0.15 0.79 -0.75 4.76 4.89 2cgwA1 ASN 135 HB2 -0.11 -0.03 0.16 -0.04 2.88 2.86 2cgwA1 ASN 135 HB3 -0.07 0.12 0.26 -0.04 2.79 3.06 2cgwA1 ASN 135 HD21 0.00 -0.11 -0.02 -0.04 7.03 6.86 2cgwA1 ASN 135 HD22 0.04 0.46 0.12 -0.04 7.74 8.32 2cgwA1 LEU 136 H -0.07 0.32 -0.37 -0.55 8.37 7.70 2cgwA1 LEU 136 HA -0.07 0.23 0.87 -0.75 4.35 4.63 2cgwA1 LEU 136 HB2 -0.09 -0.04 0.15 -0.04 1.64 1.62 2cgwA1 LEU 136 HB3 -0.09 0.02 -0.01 -0.04 1.64 1.52 2cgwA1 LEU 136 HG -0.12 0.05 -0.28 -0.04 1.64 1.25 2cgwA1 LEU 136 HD13 -0.05 -0.02 -0.20 -0.04 0.93 0.62 2cgwA1 LEU 136 HD23 -0.12 0.03 -0.07 -0.04 0.89 0.70 2cgwA1 LEU 137 H -0.04 0.64 0.20 -0.55 8.37 8.63 2cgwA1 LEU 137 HA -0.05 0.20 0.66 -0.75 4.35 4.40 2cgwA1 LEU 137 HB2 -0.02 -0.02 -0.02 -0.04 1.64 1.54 2cgwA1 LEU 137 HB3 -0.05 0.03 0.00 -0.04 1.64 1.58 2cgwA1 LEU 137 HG -0.02 -0.00 -0.21 -0.04 1.64 1.37 2cgwA1 LEU 137 HD13 -0.00 -0.02 -0.09 -0.04 0.93 0.78 2cgwA1 LEU 137 HD23 -0.03 0.01 -0.23 -0.04 0.89 0.60 2cgwA1 LEU 138 H -0.06 0.77 0.17 -0.55 8.37 8.70 2cgwA1 LEU 138 HA -0.01 0.31 0.77 -0.75 4.35 4.66 2cgwA1 LEU 138 HB2 -0.05 0.14 -0.29 -0.04 1.64 1.40 2cgwA1 LEU 138 HB3 0.00 0.01 -0.18 -0.04 1.64 1.43 2cgwA1 LEU 138 HG 0.06 -0.01 -0.21 -0.04 1.64 1.44 2cgwA1 LEU 138 HD13 -0.25 -0.01 -0.47 -0.04 0.93 0.16 2cgwA1 LEU 138 HD23 -0.17 0.01 -0.36 -0.04 0.89 0.32 2cgwA1 ASP 139 H 0.01 0.55 0.10 -0.55 8.40 8.51 2cgwA1 ASP 139 HA -0.07 0.01 0.70 -0.75 4.63 4.53 2cgwA1 ASP 139 HB2 -0.00 -0.00 0.22 -0.04 2.71 2.88 2cgwA1 ASP 139 HB3 0.00 0.16 0.05 -0.04 2.70 2.87 2cgwA1 GLU 140 H -0.00 0.19 0.18 -0.55 8.60 8.42 2cgwA1 GLU 140 HA 0.00 0.14 0.36 -0.75 4.29 4.04 2cgwA1 GLU 140 HB2 0.03 0.08 0.04 -0.04 2.09 2.20 2cgwA1 GLU 140 HB3 0.03 0.01 0.12 -0.04 1.99 2.11 2cgwA1 GLU 140 HG2 0.02 -0.02 0.05 -0.04 2.34 2.35 2cgwA1 GLU 140 HG3 0.04 0.07 0.04 -0.04 2.34 2.44 2cgwA1 ARG 141 H 0.02 0.00 -0.17 -0.55 8.46 7.77 2cgwA1 ARG 141 HA 0.02 0.27 0.76 -0.75 4.34 4.64 2cgwA1 ARG 141 HB2 0.02 -0.06 0.04 -0.04 1.90 1.86 2cgwA1 ARG 141 HB3 0.02 0.07 0.14 -0.04 1.80 1.99 2cgwA1 ARG 141 HG2 0.01 0.07 -0.02 -0.04 1.67 1.70 2cgwA1 ARG 141 HG3 0.02 -0.08 -0.15 -0.04 1.67 1.41 2cgwA1 ARG 141 HD2 0.01 0.03 0.00 -0.04 3.22 3.22 2cgwA1 ARG 141 HD3 0.01 0.02 -0.02 -0.04 3.22 3.20 2cgwA1 ASP 142 H 0.04 0.37 -0.59 -0.55 8.40 7.68 2cgwA1 ASP 142 HA 0.11 0.07 0.14 -0.75 4.63 4.20 2cgwA1 ASP 142 HB2 0.07 0.14 -0.28 -0.04 2.71 2.60 2cgwA1 ASP 142 HB3 0.22 -0.02 0.18 -0.04 2.70 3.03 2cgwA1 ASN 143 H 0.06 -0.14 -0.42 -0.55 8.53 7.48 2cgwA1 ASN 143 HA 0.11 0.19 0.78 -0.75 4.76 5.09 2cgwA1 ASN 143 HB2 0.04 -0.16 0.02 -0.04 2.88 2.74 2cgwA1 ASN 143 HB3 0.05 0.16 -0.04 -0.04 2.79 2.92 2cgwA1 ASN 143 HD21 0.02 0.05 -0.04 -0.04 7.03 7.01 2cgwA1 ASN 143 HD22 0.02 -0.12 -0.04 -0.04 7.74 7.56 2cgwA1 LEU 144 H 0.16 0.13 0.13 -0.55 8.37 8.23 2cgwA1 LEU 144 HA 0.02 0.27 0.45 -0.75 4.35 4.33 2cgwA1 LEU 144 HB2 0.15 0.03 0.02 -0.04 1.64 1.79 2cgwA1 LEU 144 HB3 0.14 -0.06 0.10 -0.04 1.64 1.78 2cgwA1 LEU 144 HG -0.02 -0.00 -0.15 -0.04 1.64 1.42 2cgwA1 LEU 144 HD13 0.01 0.03 -0.06 -0.04 0.93 0.88 2cgwA1 LEU 144 HD23 0.03 -0.03 -0.42 -0.04 0.89 0.44 2cgwA1 LYS 145 H -0.00 0.72 0.26 -0.55 8.42 8.84 2cgwA1 LYS 145 HA 0.05 0.22 0.55 -0.75 4.32 4.39 2cgwA1 LYS 145 HB2 0.02 -0.10 -0.16 -0.04 1.87 1.60 2cgwA1 LYS 145 HB3 0.05 -0.06 -0.43 -0.04 1.79 1.31 2cgwA1 LYS 145 HG2 0.02 0.10 -0.41 -0.04 1.46 1.13 2cgwA1 LYS 145 HG3 0.01 -0.10 -0.27 -0.04 1.46 1.06 2cgwA1 LYS 145 HD2 0.03 -0.00 -0.32 -0.04 1.69 1.36 2cgwA1 LYS 145 HD3 0.04 0.22 -0.35 -0.04 1.68 1.55 2cgwA1 LYS 145 HE2 0.02 -0.08 -0.12 -0.04 2.99 2.77 2cgwA1 LYS 145 HE3 0.02 -0.13 -0.13 -0.04 2.99 2.71 2cgwA1 ILE 146 H 0.06 0.86 0.26 -0.55 8.25 8.88 2cgwA1 ILE 146 HA -0.07 0.17 0.80 -0.75 4.18 4.32 2cgwA1 ILE 146 HB 0.15 -0.02 0.16 -0.04 1.89 2.13 2cgwA1 ILE 146 HG12 -0.10 -0.03 0.02 -0.04 1.49 1.34 2cgwA1 ILE 146 HG13 0.01 0.12 0.11 -0.04 1.21 1.40 2cgwA1 ILE 146 HG23 -0.29 -0.01 -0.15 -0.04 0.93 0.43 2cgwA1 ILE 146 HD13 -0.00 -0.01 -0.09 -0.04 0.88 0.74 2cgwA1 SER 147 H -0.09 0.58 0.38 -0.55 8.46 8.77 2cgwA1 SER 147 HA 0.09 0.06 0.71 -0.75 4.49 4.60 2cgwA1 SER 147 HB2 0.01 0.01 -0.13 -0.04 3.95 3.79 2cgwA1 SER 147 HB3 -0.02 0.12 0.06 -0.04 3.93 4.04 2cgwA1 ASP 148 H 0.07 0.12 0.10 -0.55 8.40 8.14 2cgwA1 ASP 148 HA -0.01 -0.05 0.39 -0.75 4.63 4.21 2cgwA1 ASP 148 HB2 -0.00 0.01 -0.16 -0.04 2.71 2.51 2cgwA1 ASP 148 HB3 -0.03 0.23 0.17 -0.04 2.70 3.03 2cgwA1 PHE 149 H 0.15 0.16 0.07 -0.55 8.34 8.17 2cgwA1 PHE 149 HA -0.24 0.21 0.58 -0.75 4.62 4.41 2cgwA1 PHE 149 HB2 -0.08 0.04 0.08 -0.04 3.15 3.15 2cgwA1 PHE 149 HB3 -0.08 0.05 0.13 -0.04 3.06 3.11 2cgwA1 PHE 149 HD2 0.00 -0.05 -0.10 -0.04 7.28 7.09 2cgwA1 PHE 149 HE2 0.13 0.06 -0.15 -0.04 7.38 7.37 2cgwA1 PHE 149 HZ 0.14 0.00 -0.16 -0.04 7.32 7.26 2cgwA1 GLY 150 H -0.12 0.14 -0.60 -0.55 8.43 7.30 2cgwA1 GLY 150 HA2 -0.07 0.06 0.24 -0.51 4.01 3.73 2cgwA1 GLY 150 HA3 -0.09 -0.01 0.21 -0.51 4.01 3.61 2cgwA1 LEU 151 H -0.16 0.12 -0.28 -0.55 8.37 7.51 2cgwA1 LEU 151 HA -0.02 0.18 0.80 -0.75 4.35 4.55 2cgwA1 LEU 151 HB2 -0.10 0.09 -0.08 -0.04 1.64 1.50 2cgwA1 LEU 151 HB3 -0.02 0.00 0.03 -0.04 1.64 1.62 2cgwA1 LEU 151 HG -0.02 -0.13 -0.19 -0.04 1.64 1.26 2cgwA1 LEU 151 HD13 0.00 -0.02 -0.04 -0.04 0.93 0.84 2cgwA1 LEU 151 HD23 0.02 0.03 -0.09 -0.04 0.89 0.81 2cgwA1 ALA 152 H -0.05 0.18 -0.41 -0.55 8.40 7.58 2cgwA1 ALA 152 HA 0.01 0.20 0.31 -0.75 4.34 4.11 2cgwA1 ALA 152 HB3 0.16 -0.02 0.04 -0.04 1.41 1.55 2cgwA1 THR 153 H 0.11 0.47 0.30 -0.55 8.28 8.61 2cgwA1 THR 153 HA 0.04 0.11 0.56 -0.75 4.39 4.35 2cgwA1 THR 153 HB 0.03 0.13 -0.26 -0.04 4.32 4.19 2cgwA1 THR 153 HG23 0.06 -0.01 -0.15 -0.04 1.22 1.08 2cgwA1 VAL 154 H 0.02 0.13 0.16 -0.55 8.24 8.01 2cgwA1 VAL 154 HA 0.04 0.32 0.93 -0.75 4.13 4.67 2cgwA1 VAL 154 HB -0.02 -0.06 0.17 -0.04 2.12 2.16 2cgwA1 VAL 154 HG13 0.02 0.03 -0.11 -0.04 0.97 0.87 2cgwA1 VAL 154 HG23 0.01 0.01 0.01 -0.04 0.95 0.94 2cgwA1 PHE 155 H -0.11 0.57 0.34 -0.55 8.34 8.58 2cgwA1 PHE 155 HA -0.02 0.25 0.96 -0.75 4.62 5.06 2cgwA1 PHE 155 HB2 -0.02 0.07 0.21 -0.04 3.15 3.36 2cgwA1 PHE 155 HB3 -0.01 -0.03 -0.08 -0.04 3.06 2.90 2cgwA1 PHE 155 HD2 0.00 -0.01 -0.20 -0.04 7.28 7.03 2cgwA1 PHE 155 HE2 -0.03 0.07 -0.23 -0.04 7.38 7.15 2cgwA1 PHE 155 HZ -0.14 0.09 0.01 -0.04 7.32 7.24 2cgwA1 ARG 156 H -0.46 0.34 0.28 -0.55 8.46 8.07 2cgwA1 ARG 156 HA -0.14 0.31 0.67 -0.75 4.34 4.43 2cgwA1 ARG 156 HB2 -0.57 -0.01 -0.10 -0.04 1.90 1.18 2cgwA1 ARG 156 HB3 -0.56 0.01 0.02 -0.04 1.80 1.24 2cgwA1 ARG 156 HG2 -0.15 -0.12 -0.31 -0.04 1.67 1.05 2cgwA1 ARG 156 HG3 -0.10 -0.01 -0.43 -0.04 1.67 1.09 2cgwA1 ARG 156 HD2 -0.14 0.05 -0.11 -0.04 3.22 2.98 2cgwA1 ARG 156 HD3 -0.07 -0.01 -0.13 -0.04 3.22 2.97 2cgwA1 TYR 157 H -0.01 0.56 0.15 -0.55 8.29 8.44 2cgwA1 TYR 157 HA -0.10 0.11 0.76 -0.75 4.56 4.58 2cgwA1 TYR 157 HB2 -0.09 0.05 -0.35 -0.04 3.06 2.63 2cgwA1 TYR 157 HB3 -0.06 0.02 -0.09 -0.04 2.98 2.81 2cgwA1 TYR 157 HD2 -0.06 0.06 -0.08 -0.04 7.15 7.03 2cgwA1 TYR 157 HE2 -0.04 0.02 -0.00 -0.04 6.85 6.78 2cgwA1 ASN 158 H -0.67 0.20 0.14 -0.55 8.53 7.66 2cgwA1 ASN 158 HA -0.21 0.06 0.33 -0.75 4.76 4.18 2cgwA1 ASN 158 HB2 0.03 0.17 0.10 -0.04 2.88 3.14 2cgwA1 ASN 158 HB3 -0.04 0.02 0.25 -0.04 2.79 2.98 2cgwA1 ASN 158 HD21 0.17 0.01 -0.01 -0.04 7.03 7.16 2cgwA1 ASN 158 HD22 0.15 0.03 -0.04 -0.04 7.74 7.84 2cgwA1 ASN 159 H -0.14 0.07 -0.25 -0.55 8.53 7.66 2cgwA1 ASN 159 HA -0.08 0.02 0.18 -0.75 4.76 4.13 2cgwA1 ASN 159 HB2 -0.06 -0.06 -0.47 -0.04 2.88 2.24 2cgwA1 ASN 159 HB3 -0.03 0.07 0.07 -0.04 2.79 2.86 2cgwA1 ASN 159 HD21 -0.02 -0.01 0.03 -0.04 7.03 7.00 2cgwA1 ASN 159 HD22 -0.02 0.00 0.14 -0.04 7.74 7.83 2cgwA1 ARG 160 H -0.02 0.40 -0.47 -0.55 8.46 7.81 2cgwA1 ARG 160 HA 0.00 0.14 0.95 -0.75 4.34 4.69 2cgwA1 ARG 160 HB2 0.02 0.15 0.07 -0.04 1.90 2.10 2cgwA1 ARG 160 HB3 0.02 0.02 -0.12 -0.04 1.80 1.68 2cgwA1 ARG 160 HG2 0.00 0.05 -0.01 -0.04 1.67 1.67 2cgwA1 ARG 160 HG3 0.01 -0.03 0.01 -0.04 1.67 1.61 2cgwA1 ARG 160 HD2 0.01 0.02 0.03 -0.04 3.22 3.24 2cgwA1 ARG 160 HD3 0.01 -0.04 0.13 -0.04 3.22 3.28 2cgwA1 GLU 161 H 0.03 0.11 0.13 -0.55 8.60 8.34 2cgwA1 GLU 161 HA 0.03 0.22 0.74 -0.75 4.29 4.53 2cgwA1 GLU 161 HB2 0.12 -0.02 0.08 -0.04 2.09 2.23 2cgwA1 GLU 161 HB3 0.11 -0.05 0.11 -0.04 1.99 2.12 2cgwA1 GLU 161 HG2 0.14 -0.05 -0.31 -0.04 2.34 2.08 2cgwA1 GLU 161 HG3 0.34 0.21 0.11 -0.04 2.34 2.96 2cgwA1 ARG 162 H 0.06 0.67 0.28 -0.55 8.46 8.91 2cgwA1 ARG 162 HA -0.01 0.13 0.81 -0.75 4.34 4.52 2cgwA1 ARG 162 HB2 -0.02 0.13 -0.04 -0.04 1.90 1.93 2cgwA1 ARG 162 HB3 -0.02 -0.03 0.11 -0.04 1.80 1.82 2cgwA1 ARG 162 HG2 0.02 -0.03 -0.13 -0.04 1.67 1.48 2cgwA1 ARG 162 HG3 -0.01 0.02 -0.05 -0.04 1.67 1.58 2cgwA1 ARG 162 HD2 -0.00 -0.00 -0.13 -0.04 3.22 3.04 2cgwA1 ARG 162 HD3 0.02 0.10 -0.27 -0.04 3.22 3.02 2cgwA1 LEU 163 H -0.08 0.10 0.07 -0.55 8.37 7.91 2cgwA1 LEU 163 HA -0.19 0.02 0.52 -0.75 4.35 3.95 2cgwA1 LEU 163 HB2 -0.16 -0.01 0.03 -0.04 1.64 1.47 2cgwA1 LEU 163 HB3 -0.27 0.05 -0.01 -0.04 1.64 1.37 2cgwA1 LEU 163 HG -0.17 -0.01 -0.06 -0.04 1.64 1.35 2cgwA1 LEU 163 HD13 -0.16 0.01 -0.10 -0.04 0.93 0.63 2cgwA1 LEU 163 HD23 -0.66 -0.03 -0.25 -0.04 0.89 -0.09 2cgwA1 LEU 164 H -0.41 0.53 0.35 -0.55 8.37 8.29 2cgwA1 LEU 164 HA -0.24 0.12 0.90 -0.75 4.35 4.38 2cgwA1 LEU 164 HB2 -1.07 0.02 0.04 -0.04 1.64 0.59 2cgwA1 LEU 164 HB3 -0.34 0.04 0.05 -0.04 1.64 1.35 2cgwA1 LEU 164 HG -0.14 -0.05 0.05 -0.04 1.64 1.46 2cgwA1 LEU 164 HD13 0.07 -0.01 -0.04 -0.04 0.93 0.91 2cgwA1 LEU 164 HD23 -0.02 0.03 -0.05 -0.04 0.89 0.81 2cgwA1 ASN 165 H -0.20 -0.01 0.19 -0.55 8.53 7.96 2cgwA1 ASN 165 HA -0.22 0.35 0.79 -0.75 4.76 4.93 2cgwA1 ASN 165 HB2 -0.05 0.00 0.08 -0.04 2.88 2.87 2cgwA1 ASN 165 HB3 -0.11 0.04 0.05 -0.04 2.79 2.73 2cgwA1 ASN 165 HD21 -0.06 -0.01 -0.01 -0.04 7.03 6.90 2cgwA1 ASN 165 HD22 -0.08 0.01 -0.09 -0.04 7.74 7.54 2cgwA1 LYS 166 H -0.05 -0.06 0.15 -0.55 8.42 7.91 2cgwA1 LYS 166 HA 0.03 0.07 0.57 -0.75 4.32 4.24 2cgwA1 LYS 166 HB2 -0.00 -0.03 0.11 -0.04 1.87 1.90 2cgwA1 LYS 166 HB3 0.02 -0.03 0.10 -0.04 1.79 1.84 2cgwA1 LYS 166 HG2 0.04 0.13 -0.37 -0.04 1.46 1.22 2cgwA1 LYS 166 HG3 0.02 -0.01 0.00 -0.04 1.46 1.43 2cgwA1 LYS 166 HD2 0.00 -0.04 -0.02 -0.04 1.69 1.60 2cgwA1 LYS 166 HD3 0.02 0.01 -0.07 -0.04 1.68 1.59 2cgwA1 LYS 166 HE2 0.01 0.02 -0.03 -0.04 2.99 2.96 2cgwA1 LYS 166 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.90 2cgwA1 MET 167 H 0.07 0.13 0.19 -0.55 8.47 8.32 2cgwA1 MET 167 HA 0.13 0.11 0.72 -0.75 4.52 4.72 2cgwA1 MET 167 HB2 0.03 -0.07 0.16 -0.04 2.15 2.23 2cgwA1 MET 167 HB3 0.01 -0.03 -0.04 -0.04 2.03 1.93 2cgwA1 MET 167 HG2 0.03 0.18 0.04 -0.04 2.63 2.84 2cgwA1 MET 167 HG3 0.07 0.02 0.06 -0.04 2.56 2.67 2cgwA1 MET 167 HE3 0.00 -0.01 0.01 -0.04 2.10 2.06 2cgwA1 CYS 168 H 0.07 0.29 0.15 -0.55 8.50 8.47 2cgwA1 CYS 168 HA 0.03 0.07 0.08 -0.75 4.58 4.01 2cgwA1 CYS 168 HB2 0.03 -0.15 0.18 -0.04 2.97 2.99 2cgwA1 CYS 168 HB3 0.03 0.15 0.10 -0.04 2.97 3.22 2cgwA1 GLY 169 H 0.03 0.15 0.15 -0.55 8.43 8.21 2cgwA1 GLY 169 HA2 0.04 0.06 0.40 -0.51 4.01 4.00 2cgwA1 GLY 169 HA3 0.06 0.16 0.86 -0.51 4.01 4.57 2cgwA1 THR 170 H 0.10 0.27 -0.01 -0.55 8.28 8.09 2cgwA1 THR 170 HA 0.07 0.12 0.77 -0.75 4.39 4.60 2cgwA1 THR 170 HB 0.12 -0.00 0.02 -0.04 4.32 4.41 2cgwA1 THR 170 HG23 0.18 -0.01 -0.10 -0.04 1.22 1.25 2cgwA1 LEU 171 H 0.07 0.15 0.09 -0.55 8.37 8.14 2cgwA1 LEU 171 HA 0.05 -0.00 0.13 -0.75 4.35 3.78 2cgwA1 LEU 171 HB2 0.05 -0.07 0.17 -0.04 1.64 1.75 2cgwA1 LEU 171 HB3 0.06 0.37 0.07 -0.04 1.64 2.10 2cgwA1 LEU 171 HG 0.01 -0.00 -0.02 -0.04 1.64 1.60 2cgwA1 LEU 171 HD13 -0.01 -0.00 -0.06 -0.04 0.93 0.81 2cgwA1 LEU 171 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.84 2cgwA1 PRO 172 HA 0.13 0.11 0.29 -0.51 4.44 4.46 2cgwA1 PRO 172 HB2 -0.42 -0.03 -0.01 -0.04 2.28 1.78 2cgwA1 PRO 172 HB3 -0.14 0.16 0.14 -0.04 2.02 2.14 2cgwA1 PRO 172 HG2 0.07 -0.02 0.02 -0.04 2.03 2.06 2cgwA1 PRO 172 HG3 0.03 0.03 0.10 -0.04 2.03 2.15 2cgwA1 PRO 172 HD2 0.21 0.02 -0.25 -0.04 3.68 3.62 2cgwA1 PRO 172 HD3 0.09 0.01 0.09 -0.04 3.65 3.80 2cgwA1 TYR 173 H 0.27 0.47 -0.19 -0.55 8.29 8.28 2cgwA1 TYR 173 HA 0.21 0.12 0.59 -0.75 4.56 4.72 2cgwA1 TYR 173 HB2 0.09 0.02 0.06 -0.04 3.06 3.19 2cgwA1 TYR 173 HB3 0.12 0.01 0.12 -0.04 2.98 3.19 2cgwA1 TYR 173 HD2 0.05 0.05 -0.02 -0.04 7.15 7.19 2cgwA1 TYR 173 HE2 0.01 -0.01 -0.10 -0.04 6.85 6.71 2cgwA1 VAL 174 H 0.17 0.34 -0.26 -0.55 8.24 7.94 2cgwA1 VAL 174 HA 0.05 -0.02 0.30 -0.75 4.13 3.71 2cgwA1 VAL 174 HB 0.04 -0.01 -0.13 -0.04 2.12 1.98 2cgwA1 VAL 174 HG13 -0.14 0.05 -0.21 -0.04 0.97 0.63 2cgwA1 VAL 174 HG23 -0.02 -0.05 -0.10 -0.04 0.95 0.74 2cgwA1 ALA 175 H -0.27 0.05 0.18 -0.55 8.40 7.82 2cgwA1 ALA 175 HA -2.19 0.22 0.60 -0.75 4.34 2.22 2cgwA1 ALA 175 HB3 -0.44 0.00 0.12 -0.04 1.41 1.05 2cgwA1 PRO 176 HA -0.47 0.13 0.27 -0.51 4.44 3.86 2cgwA1 PRO 176 HB2 -0.28 -0.02 0.05 -0.04 2.28 2.00 2cgwA1 PRO 176 HB3 -0.52 0.19 0.17 -0.04 2.02 1.82 2cgwA1 PRO 176 HG2 -0.42 0.18 0.20 -0.04 2.03 1.94 2cgwA1 PRO 176 HG3 -0.49 0.04 0.08 -0.04 2.03 1.62 2cgwA1 PRO 176 HD2 -1.61 0.11 0.21 -0.04 3.68 2.36 2cgwA1 PRO 176 HD3 -2.57 0.20 0.20 -0.04 3.65 1.44 2cgwA1 GLU 177 H -0.38 0.19 -0.15 -0.55 8.60 7.72 2cgwA1 GLU 177 HA -0.17 0.04 0.30 -0.75 4.29 3.70 2cgwA1 GLU 177 HB2 -0.08 0.01 0.05 -0.04 2.09 2.02 2cgwA1 GLU 177 HB3 -0.11 0.07 0.14 -0.04 1.99 2.05 2cgwA1 GLU 177 HG2 -0.44 0.01 -0.13 -0.04 2.34 1.74 2cgwA1 GLU 177 HG3 -0.08 -0.03 -0.06 -0.04 2.34 2.13 2cgwA1 LEU 178 H -0.51 0.29 -0.39 -0.55 8.37 7.21 2cgwA1 LEU 178 HA -1.02 0.16 0.42 -0.75 4.35 3.16 2cgwA1 LEU 178 HB2 -1.43 -0.00 0.02 -0.04 1.64 0.19 2cgwA1 LEU 178 HB3 -0.61 -0.03 0.08 -0.04 1.64 1.04 2cgwA1 LEU 178 HG -0.26 -0.03 -0.02 -0.04 1.64 1.29 2cgwA1 LEU 178 HD13 -0.12 0.01 -0.18 -0.04 0.93 0.59 2cgwA1 LEU 178 HD23 -0.08 0.05 0.07 -0.04 0.89 0.89 2cgwA1 LEU 179 H -0.28 0.43 -0.25 -0.55 8.37 7.73 2cgwA1 LEU 179 HA -0.11 0.13 0.67 -0.75 4.35 4.28 2cgwA1 LEU 179 HB2 -0.17 0.08 -0.01 -0.04 1.64 1.51 2cgwA1 LEU 179 HB3 -0.11 -0.08 0.04 -0.04 1.64 1.46 2cgwA1 LEU 179 HG -0.21 0.05 -0.12 -0.04 1.64 1.32 2cgwA1 LEU 179 HD13 -0.17 0.00 -0.19 -0.04 0.93 0.53 2cgwA1 LEU 179 HD23 -0.09 -0.01 -0.14 -0.04 0.89 0.61 2cgwA1 LYS 180 H -0.16 0.16 -0.21 -0.55 8.42 7.66 2cgwA1 LYS 180 HA -0.05 0.20 0.93 -0.75 4.32 4.65 2cgwA1 LYS 180 HB2 -0.09 -0.01 0.02 -0.04 1.87 1.75 2cgwA1 LYS 180 HB3 -0.05 -0.05 0.03 -0.04 1.79 1.68 2cgwA1 LYS 180 HG2 -0.05 -0.03 -0.03 -0.04 1.46 1.30 2cgwA1 LYS 180 HG3 -0.10 0.00 -0.23 -0.04 1.46 1.09 2cgwA1 LYS 180 HD2 -0.11 0.04 -0.12 -0.04 1.69 1.46 2cgwA1 LYS 180 HD3 -0.05 -0.02 -0.06 -0.04 1.68 1.51 2cgwA1 LYS 180 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.90 2cgwA1 LYS 180 HE3 -0.05 -0.05 -0.00 -0.04 2.99 2.84 2cgwA1 ARG 181 H -0.05 0.60 0.07 -0.55 8.46 8.53 2cgwA1 ARG 181 HA 0.02 0.09 0.83 -0.75 4.34 4.53 2cgwA1 ARG 181 HB2 0.12 0.11 -0.02 -0.04 1.90 2.07 2cgwA1 ARG 181 HB3 0.09 0.01 0.02 -0.04 1.80 1.88 2cgwA1 ARG 181 HG2 0.02 -0.00 -0.05 -0.04 1.67 1.60 2cgwA1 ARG 181 HG3 -0.02 -0.09 -0.07 -0.04 1.67 1.46 2cgwA1 ARG 181 HD2 0.05 -0.06 0.02 -0.04 3.22 3.20 2cgwA1 ARG 181 HD3 0.07 0.07 0.06 -0.04 3.22 3.38 2cgwA1 ARG 182 H 0.04 0.09 0.17 -0.55 8.46 8.21 2cgwA1 ARG 182 HA 0.05 0.12 0.43 -0.75 4.34 4.19 2cgwA1 ARG 182 HB2 0.01 -0.01 0.14 -0.04 1.90 2.01 2cgwA1 ARG 182 HB3 0.01 -0.04 0.10 -0.04 1.80 1.82 2cgwA1 ARG 182 HG2 -0.01 0.00 -0.06 -0.04 1.67 1.57 2cgwA1 ARG 182 HG3 0.01 0.03 0.07 -0.04 1.67 1.73 2cgwA1 ARG 182 HD2 -0.01 -0.01 0.00 -0.04 3.22 3.16 2cgwA1 ARG 182 HD3 -0.00 -0.00 0.02 -0.04 3.22 3.20 2cgwA1 GLU 183 H 0.05 0.06 -0.03 -0.55 8.60 8.12 2cgwA1 GLU 183 HA -0.24 0.50 0.83 -0.75 4.29 4.64 2cgwA1 GLU 183 HB2 -0.07 -0.11 -0.02 -0.04 2.09 1.86 2cgwA1 GLU 183 HB3 -0.17 -0.07 -0.08 -0.04 1.99 1.63 2cgwA1 GLU 183 HG2 -0.16 0.07 -0.19 -0.04 2.34 2.02 2cgwA1 GLU 183 HG3 -0.08 0.06 -0.40 -0.04 2.34 1.87 2cgwA1 PHE 184 H -0.68 0.54 0.27 -0.55 8.34 7.93 2cgwA1 PHE 184 HA -0.08 0.07 0.74 -0.75 4.62 4.60 2cgwA1 PHE 184 HB2 -0.02 -0.04 -0.04 -0.04 3.15 3.01 2cgwA1 PHE 184 HB3 -0.04 0.10 -0.33 -0.04 3.06 2.75 2cgwA1 PHE 184 HD2 -0.04 0.08 -0.45 -0.04 7.28 6.84 2cgwA1 PHE 184 HE2 -0.03 0.08 -0.19 -0.04 7.38 7.20 2cgwA1 PHE 184 HZ -0.03 0.19 -0.22 -0.04 7.32 7.22 2cgwA1 HIS 185 H 0.23 0.14 0.15 -0.55 8.41 8.38 2cgwA1 HIS 185 HA -0.02 0.10 0.58 -0.75 4.63 4.54 2cgwA1 HIS 185 HB2 0.04 0.02 0.13 -0.04 3.26 3.42 2cgwA1 HIS 185 HB3 -0.02 -0.07 0.04 -0.04 3.20 3.11 2cgwA1 HIS 185 HD2 0.04 -0.00 0.03 -0.04 6.97 6.99 2cgwA1 HIS 185 HE1 0.03 0.04 -0.03 -0.04 7.75 7.74 2cgwA1 ALA 186 H -0.08 0.22 0.22 -0.55 8.40 8.21 2cgwA1 ALA 186 HA 0.01 0.12 0.39 -0.75 4.34 4.11 2cgwA1 ALA 186 HB3 -0.52 0.03 0.08 -0.04 1.41 0.96 2cgwA1 GLU 187 H -0.29 0.10 -0.06 -0.55 8.60 7.79 2cgwA1 GLU 187 HA -0.45 0.05 0.22 -0.75 4.29 3.35 2cgwA1 GLU 187 HB2 -0.17 0.04 0.12 -0.04 2.09 2.04 2cgwA1 GLU 187 HB3 -0.11 0.01 0.03 -0.04 1.99 1.88 2cgwA1 GLU 187 HG2 -1.22 0.02 0.02 -0.04 2.34 1.12 2cgwA1 GLU 187 HG3 -1.09 -0.05 0.01 -0.04 2.34 1.17 2cgwA1 PRO 188 HA 0.13 0.11 0.44 -0.51 4.44 4.60 2cgwA1 PRO 188 HB2 0.10 0.01 -0.01 -0.04 2.28 2.34 2cgwA1 PRO 188 HB3 0.11 0.17 0.13 -0.04 2.02 2.39 2cgwA1 PRO 188 HG2 0.05 0.01 0.02 -0.04 2.03 2.07 2cgwA1 PRO 188 HG3 0.02 0.12 0.04 -0.04 2.03 2.17 2cgwA1 PRO 188 HD2 0.08 0.21 -0.34 -0.04 3.68 3.59 2cgwA1 PRO 188 HD3 -0.03 -0.01 0.07 -0.04 3.65 3.63 2cgwA1 VAL 189 H 0.08 0.32 -0.43 -0.55 8.24 7.66 2cgwA1 VAL 189 HA 0.07 0.04 0.53 -0.75 4.13 4.02 2cgwA1 VAL 189 HB 0.10 0.13 0.16 -0.04 2.12 2.47 2cgwA1 VAL 189 HG13 0.02 -0.04 -0.01 -0.04 0.97 0.91 2cgwA1 VAL 189 HG23 0.07 0.06 0.01 -0.04 0.95 1.05 2cgwA1 ASP 190 H 0.13 0.41 0.05 -0.55 8.40 8.44 2cgwA1 ASP 190 HA 0.16 -0.00 0.56 -0.75 4.63 4.60 2cgwA1 ASP 190 HB2 0.32 0.18 0.18 -0.04 2.71 3.35 2cgwA1 ASP 190 HB3 0.13 -0.01 0.02 -0.04 2.70 2.80 2cgwA1 VAL 191 H 0.20 0.39 -0.22 -0.55 8.24 8.05 2cgwA1 VAL 191 HA 0.15 -0.01 0.42 -0.75 4.13 3.94 2cgwA1 VAL 191 HB 0.19 0.09 0.17 -0.04 2.12 2.52 2cgwA1 VAL 191 HG13 0.17 0.08 -0.11 -0.04 0.97 1.07 2cgwA1 VAL 191 HG23 0.15 0.00 -0.02 -0.04 0.95 1.04 2cgwA1 TRP 192 H 0.37 0.46 -0.14 -0.55 7.97 8.12 2cgwA1 TRP 192 HA 0.13 0.06 0.28 -0.75 4.62 4.33 2cgwA1 TRP 192 HB2 0.09 0.09 0.18 -0.04 3.23 3.55 2cgwA1 TRP 192 HB3 0.08 0.06 0.23 -0.04 3.23 3.56 2cgwA1 TRP 192 HD1 0.12 0.24 -0.55 -0.04 7.22 6.99 2cgwA1 TRP 192 HE1 0.26 0.09 -0.28 -0.04 10.20 10.23 2cgwA1 TRP 192 HE3 0.12 0.14 0.03 -0.04 7.59 7.84 2cgwA1 TRP 192 HZ2 0.18 -0.03 -0.06 -0.04 7.44 7.49 2cgwA1 TRP 192 HZ3 0.20 0.02 -0.73 -0.04 7.13 6.59 2cgwA1 TRP 192 HH2 0.34 -0.01 -0.15 -0.04 7.19 7.33 2cgwA1 SER 193 H 0.39 0.43 -0.09 -0.55 8.46 8.64 2cgwA1 SER 193 HA 0.37 0.10 0.48 -0.75 4.49 4.69 2cgwA1 SER 193 HB2 0.27 0.06 0.14 -0.04 3.95 4.39 2cgwA1 SER 193 HB3 0.28 0.09 0.17 -0.04 3.93 4.44 2cgwA1 CYS 194 H 0.17 0.58 -0.22 -0.55 8.50 8.48 2cgwA1 CYS 194 HA 0.16 -0.07 0.46 -0.75 4.58 4.37 2cgwA1 CYS 194 HB2 0.17 0.23 0.17 -0.04 2.97 3.49 2cgwA1 CYS 194 HB3 0.20 -0.08 0.01 -0.04 2.97 3.06 2cgwA1 GLY 195 H 0.08 0.53 -0.19 -0.55 8.43 8.30 2cgwA1 GLY 195 HA2 -0.01 -0.04 0.42 -0.51 4.01 3.87 2cgwA1 GLY 195 HA3 -0.14 0.06 0.27 -0.51 4.01 3.69 2cgwA1 ILE 196 H -0.05 0.49 -0.11 -0.55 8.25 8.03 2cgwA1 ILE 196 HA -0.29 0.01 0.45 -0.75 4.18 3.59 2cgwA1 ILE 196 HB 0.07 0.10 0.16 -0.04 1.89 2.19 2cgwA1 ILE 196 HG12 -0.26 0.15 -0.03 -0.04 1.49 1.31 2cgwA1 ILE 196 HG13 0.21 0.09 0.00 -0.04 1.21 1.47 2cgwA1 ILE 196 HG23 -0.55 -0.01 -0.08 -0.04 0.93 0.24 2cgwA1 ILE 196 HD13 -0.25 -0.03 -0.05 -0.04 0.88 0.50 2cgwA1 VAL 197 H 0.11 0.49 -0.27 -0.55 8.24 8.02 2cgwA1 VAL 197 HA 0.15 -0.03 0.22 -0.75 4.13 3.72 2cgwA1 VAL 197 HB 0.16 0.16 0.08 -0.04 2.12 2.48 2cgwA1 VAL 197 HG13 0.09 -0.02 -0.22 -0.04 0.97 0.78 2cgwA1 VAL 197 HG23 0.13 0.02 -0.16 -0.04 0.95 0.90 2cgwA1 LEU 198 H 0.06 0.48 -0.19 -0.55 8.37 8.18 2cgwA1 LEU 198 HA -0.00 -0.00 0.35 -0.75 4.35 3.94 2cgwA1 LEU 198 HB2 -0.11 0.13 0.13 -0.04 1.64 1.75 2cgwA1 LEU 198 HB3 -0.23 0.06 -0.01 -0.04 1.64 1.42 2cgwA1 LEU 198 HG -0.69 -0.01 -0.02 -0.04 1.64 0.88 2cgwA1 LEU 198 HD13 -0.66 -0.01 -0.08 -0.04 0.93 0.14 2cgwA1 LEU 198 HD23 -0.38 -0.01 -0.09 -0.04 0.89 0.37 2cgwA1 THR 199 H -0.18 0.57 -0.15 -0.55 8.28 7.98 2cgwA1 THR 199 HA -0.25 0.00 0.45 -0.75 4.39 3.84 2cgwA1 THR 199 HB -0.34 0.15 0.16 -0.04 4.32 4.25 2cgwA1 THR 199 HG23 -0.69 -0.00 -0.08 -0.04 1.22 0.40 2cgwA1 ALA 200 H -0.17 0.59 -0.16 -0.55 8.40 8.11 2cgwA1 ALA 200 HA -0.20 0.04 0.37 -0.75 4.34 3.79 2cgwA1 ALA 200 HB3 -0.07 0.00 -0.01 -0.04 1.41 1.29 2cgwA1 MET 201 H -0.05 0.67 -0.06 -0.55 8.47 8.48 2cgwA1 MET 201 HA -0.04 0.01 0.47 -0.75 4.52 4.20 2cgwA1 MET 201 HB2 0.02 0.10 0.06 -0.04 2.15 2.29 2cgwA1 MET 201 HB3 0.07 -0.07 -0.04 -0.04 2.03 1.95 2cgwA1 MET 201 HG2 0.02 -0.03 -0.07 -0.04 2.63 2.50 2cgwA1 MET 201 HG3 0.04 0.17 -0.03 -0.04 2.56 2.70 2cgwA1 MET 201 HE3 0.26 -0.01 -0.09 -0.04 2.10 2.22 2cgwA1 LEU 202 H -0.13 0.41 -0.36 -0.55 8.37 7.74 2cgwA1 LEU 202 HA -0.08 0.12 0.74 -0.75 4.35 4.37 2cgwA1 LEU 202 HB2 -0.20 0.07 0.08 -0.04 1.64 1.54 2cgwA1 LEU 202 HB3 -0.17 0.01 0.08 -0.04 1.64 1.52 2cgwA1 LEU 202 HG -0.16 0.01 -0.07 -0.04 1.64 1.38 2cgwA1 LEU 202 HD13 -0.52 -0.02 -0.07 -0.04 0.93 0.28 2cgwA1 LEU 202 HD23 -0.02 0.01 0.00 -0.04 0.89 0.84 2cgwA1 ALA 203 H -0.17 0.07 -0.13 -0.55 8.40 7.63 2cgwA1 ALA 203 HA -0.16 0.27 0.73 -0.75 4.34 4.43 2cgwA1 ALA 203 HB3 -0.30 0.01 -0.07 -0.04 1.41 1.01 2cgwA1 GLY 204 H -0.16 0.33 0.00 -0.55 8.43 8.06 2cgwA1 GLY 204 HA2 -0.15 0.11 0.23 -0.51 4.01 3.69 2cgwA1 GLY 204 HA3 -0.13 -0.04 0.36 -0.51 4.01 3.68 2cgwA1 GLU 205 H -0.24 0.24 -0.33 -0.55 8.60 7.72 2cgwA1 GLU 205 HA -0.17 0.07 0.48 -0.75 4.29 3.91 2cgwA1 GLU 205 HB2 -0.19 -0.05 0.05 -0.04 2.09 1.86 2cgwA1 GLU 205 HB3 -0.17 0.05 -0.16 -0.04 1.99 1.67 2cgwA1 GLU 205 HG2 -0.29 0.05 -0.18 -0.04 2.34 1.87 2cgwA1 GLU 205 HG3 -0.36 -0.04 -0.48 -0.04 2.34 1.42 2cgwA1 LEU 206 H -0.21 0.11 0.07 -0.55 8.37 7.79 2cgwA1 LEU 206 HA -0.43 0.20 0.65 -0.75 4.35 4.01 2cgwA1 LEU 206 HB2 -0.21 -0.05 0.07 -0.04 1.64 1.41 2cgwA1 LEU 206 HB3 -0.36 0.06 -0.02 -0.04 1.64 1.27 2cgwA1 LEU 206 HG -0.37 0.01 -0.04 -0.04 1.64 1.20 2cgwA1 LEU 206 HD13 -0.29 0.01 -0.14 -0.04 0.93 0.47 2cgwA1 LEU 206 HD23 -0.03 -0.02 -0.05 -0.04 0.89 0.76 2cgwA1 PRO 207 HA -0.55 0.09 0.35 -0.51 4.44 3.82 2cgwA1 PRO 207 HB2 -1.10 -0.00 -0.08 -0.04 2.28 1.05 2cgwA1 PRO 207 HB3 -1.24 0.02 0.04 -0.04 2.02 0.79 2cgwA1 PRO 207 HG2 -2.39 0.05 0.03 -0.04 2.03 -0.32 2cgwA1 PRO 207 HG3 -1.10 0.06 0.03 -0.04 2.03 0.99 2cgwA1 PRO 207 HD2 -0.79 0.13 0.20 -0.04 3.68 3.18 2cgwA1 PRO 207 HD3 -0.72 0.20 0.19 -0.04 3.65 3.28 2cgwA1 TRP 208 H -0.72 0.32 -0.13 -0.55 7.97 6.89 2cgwA1 TRP 208 HA 0.01 0.06 0.51 -0.75 4.62 4.45 2cgwA1 TRP 208 HB2 0.07 -0.07 0.01 -0.04 3.23 3.20 2cgwA1 TRP 208 HB3 0.14 -0.01 -0.16 -0.04 3.23 3.16 2cgwA1 TRP 208 HD1 -0.00 -0.04 -0.53 -0.04 7.22 6.61 2cgwA1 TRP 208 HE1 0.22 0.18 -0.13 -0.04 10.20 10.43 2cgwA1 TRP 208 HE3 0.30 0.03 -0.52 -0.04 7.59 7.35 2cgwA1 TRP 208 HZ2 0.10 0.06 -0.09 -0.04 7.44 7.46 2cgwA1 TRP 208 HZ3 0.03 0.01 -0.07 -0.04 7.13 7.06 2cgwA1 TRP 208 HH2 -0.81 0.06 -0.06 -0.04 7.19 6.34 2cgwA1 ASP 209 H 0.19 0.09 0.11 -0.55 8.40 8.24 2cgwA1 ASP 209 HA 0.07 0.10 0.54 -0.75 4.63 4.59 2cgwA1 ASP 209 HB2 0.09 -0.03 0.05 -0.04 2.71 2.77 2cgwA1 ASP 209 HB3 0.06 0.02 0.01 -0.04 2.70 2.75 2cgwA1 GLN 210 H 0.25 0.12 -0.12 -0.55 8.47 8.16 2cgwA1 GLN 210 HA 0.14 0.39 0.25 -0.75 4.36 4.40 2cgwA1 GLN 210 HB2 -0.06 0.06 -0.09 -0.04 2.15 2.01 2cgwA1 GLN 210 HB3 0.02 0.12 -0.07 -0.04 2.02 2.05 2cgwA1 GLN 210 HG2 0.03 -0.11 -0.29 -0.04 2.40 1.99 2cgwA1 GLN 210 HG3 -0.03 -0.13 -0.16 -0.04 2.39 2.04 2cgwA1 GLN 210 HE21 -0.00 0.02 -0.08 -0.04 6.97 6.87 2cgwA1 GLN 210 HE22 0.02 -0.01 -0.14 -0.04 7.69 7.52 2cgwA1 PRO 211 HA -1.60 0.07 0.57 -0.51 4.44 2.96 2cgwA1 PRO 211 HB2 -1.03 -0.06 0.17 -0.04 2.28 1.32 2cgwA1 PRO 211 HB3 -0.65 0.08 0.05 -0.04 2.02 1.45 2cgwA1 PRO 211 HG2 -0.44 -0.09 -0.19 -0.04 2.03 1.27 2cgwA1 PRO 211 HG3 -0.35 0.54 -0.00 -0.04 2.03 2.18 2cgwA1 PRO 211 HD2 -0.12 0.05 0.04 -0.04 3.68 3.61 2cgwA1 PRO 211 HD3 0.12 0.31 0.04 -0.04 3.65 4.08 2cgwA1 SER 212 H -0.27 0.43 -0.24 -0.55 8.46 7.83 2cgwA1 SER 212 HA -0.16 0.25 0.88 -0.75 4.49 4.71 2cgwA1 SER 212 HB2 -0.04 -0.08 -0.08 -0.04 3.95 3.71 2cgwA1 SER 212 HB3 -0.05 0.00 -0.00 -0.04 3.93 3.83 2cgwA1 ASP 213 H 0.01 0.23 0.09 -0.55 8.40 8.19 2cgwA1 ASP 213 HA 0.09 0.11 0.47 -0.75 4.63 4.55 2cgwA1 ASP 213 HB2 0.01 -0.01 0.00 -0.04 2.71 2.67 2cgwA1 ASP 213 HB3 0.02 0.04 0.04 -0.04 2.70 2.75 2cgwA1 SER 214 H 0.01 0.04 -0.41 -0.55 8.46 7.54 2cgwA1 SER 214 HA 0.02 0.17 0.60 -0.75 4.49 4.52 2cgwA1 SER 214 HB2 0.01 0.02 0.11 -0.04 3.95 4.05 2cgwA1 SER 214 HB3 0.00 0.02 0.02 -0.04 3.93 3.93 2cgwA1 CYS 215 H 0.06 0.69 -0.43 -0.55 8.50 8.28 2cgwA1 CYS 215 HA 0.07 0.12 0.95 -0.75 4.58 4.97 2cgwA1 CYS 215 HB2 0.03 -0.03 0.09 -0.04 2.97 3.02 2cgwA1 CYS 215 HB3 0.09 0.03 0.26 -0.04 2.97 3.31 2cgwA1 GLN 216 H 0.09 0.22 0.16 -0.55 8.47 8.39 2cgwA1 GLN 216 HA 0.07 0.13 0.35 -0.75 4.36 4.16 2cgwA1 GLN 216 HB2 0.06 0.07 0.14 -0.04 2.15 2.38 2cgwA1 GLN 216 HB3 0.09 -0.03 0.13 -0.04 2.02 2.17 2cgwA1 GLN 216 HG2 0.06 0.04 0.00 -0.04 2.40 2.46 2cgwA1 GLN 216 HG3 0.08 -0.01 -0.13 -0.04 2.39 2.29 2cgwA1 GLN 216 HE21 0.04 0.03 -0.01 -0.04 6.97 6.99 2cgwA1 GLN 216 HE22 0.04 0.01 0.01 -0.04 7.69 7.71 2cgwA1 GLU 217 H 0.18 0.09 -0.00 -0.55 8.60 8.33 2cgwA1 GLU 217 HA 0.24 0.06 0.37 -0.75 4.29 4.21 2cgwA1 GLU 217 HB2 0.35 -0.11 0.19 -0.04 2.09 2.48 2cgwA1 GLU 217 HB3 0.36 0.23 0.13 -0.04 1.99 2.68 2cgwA1 GLU 217 HG2 0.09 0.16 0.09 -0.04 2.34 2.64 2cgwA1 GLU 217 HG3 0.13 -0.04 0.07 -0.04 2.34 2.45 2cgwA1 TYR 218 H 0.30 0.01 -0.42 -0.55 8.29 7.62 2cgwA1 TYR 218 HA -0.09 0.08 0.38 -0.75 4.56 4.17 2cgwA1 TYR 218 HB2 -0.54 -0.02 0.07 -0.04 3.06 2.54 2cgwA1 TYR 218 HB3 -0.18 0.24 0.08 -0.04 2.98 3.08 2cgwA1 TYR 218 HD2 -1.38 0.03 -0.32 -0.04 7.15 5.44 2cgwA1 TYR 218 HE2 -0.04 0.03 -0.13 -0.04 6.85 6.67 2cgwA1 SER 219 H 0.08 0.51 -0.05 -0.55 8.46 8.46 2cgwA1 SER 219 HA -0.15 -0.01 0.41 -0.75 4.49 3.99 2cgwA1 SER 219 HB2 0.03 0.06 0.14 -0.04 3.95 4.14 2cgwA1 SER 219 HB3 -0.01 -0.05 0.00 -0.04 3.93 3.83 2cgwA1 ASP 220 H 0.11 0.66 -0.10 -0.55 8.40 8.52 2cgwA1 ASP 220 HA 0.03 0.01 0.43 -0.75 4.63 4.34 2cgwA1 ASP 220 HB2 0.22 0.12 0.14 -0.04 2.71 3.15 2cgwA1 ASP 220 HB3 0.10 -0.04 0.01 -0.04 2.70 2.73 2cgwA1 TRP 221 H 0.36 0.48 -0.19 -0.55 7.97 8.07 2cgwA1 TRP 221 HA -0.19 -0.02 0.44 -0.75 4.62 4.10 2cgwA1 TRP 221 HB2 0.35 -0.02 0.07 -0.04 3.23 3.60 2cgwA1 TRP 221 HB3 -0.01 0.17 0.15 -0.04 3.23 3.50 2cgwA1 TRP 221 HD1 -0.17 -0.03 -0.09 -0.04 7.22 6.90 2cgwA1 TRP 221 HE1 -0.02 0.42 0.06 -0.04 10.20 10.62 2cgwA1 TRP 221 HE3 -1.64 -0.05 -0.06 -0.04 7.59 5.80 2cgwA1 TRP 221 HZ2 -0.39 0.12 -0.13 -0.04 7.44 6.99 2cgwA1 TRP 221 HZ3 -1.54 -0.03 -0.07 -0.04 7.13 5.45 2cgwA1 TRP 221 HH2 -1.14 -0.01 -0.19 -0.04 7.19 5.81 2cgwA1 LYS 222 H -0.20 0.46 -0.08 -0.55 8.42 8.04 2cgwA1 LYS 222 HA -0.46 0.07 0.51 -0.75 4.32 3.69 2cgwA1 LYS 222 HB2 -0.25 0.08 0.12 -0.04 1.87 1.77 2cgwA1 LYS 222 HB3 -0.20 -0.05 0.08 -0.04 1.79 1.57 2cgwA1 LYS 222 HG2 -0.25 -0.01 0.05 -0.04 1.46 1.21 2cgwA1 LYS 222 HG3 -0.84 0.15 0.03 -0.04 1.46 0.76 2cgwA1 LYS 222 HD2 -0.12 -0.03 0.01 -0.04 1.69 1.51 2cgwA1 LYS 222 HD3 -0.10 -0.04 -0.03 -0.04 1.68 1.47 2cgwA1 LYS 222 HE2 -0.44 0.01 -0.17 -0.04 2.99 2.34 2cgwA1 LYS 222 HE3 -0.19 0.04 -0.02 -0.04 2.99 2.77 2cgwA1 GLU 223 H -0.14 0.40 -0.32 -0.55 8.60 7.99 2cgwA1 GLU 223 HA -0.12 0.08 0.67 -0.75 4.29 4.16 2cgwA1 GLU 223 HB2 -0.05 0.09 0.13 -0.04 2.09 2.22 2cgwA1 GLU 223 HB3 -0.04 -0.08 0.13 -0.04 1.99 1.97 2cgwA1 GLU 223 HG2 -0.05 -0.04 0.03 -0.04 2.34 2.25 2cgwA1 GLU 223 HG3 -0.07 0.02 -0.02 -0.04 2.34 2.22 2cgwA1 LYS 224 H -0.33 0.45 -0.59 -0.55 8.42 7.40 2cgwA1 LYS 224 HA -0.41 0.09 0.29 -0.75 4.32 3.54 2cgwA1 LYS 224 HB2 -0.17 0.07 -0.11 -0.04 1.87 1.63 2cgwA1 LYS 224 HB3 -0.23 -0.09 0.14 -0.04 1.79 1.56 2cgwA1 LYS 224 HG2 -0.47 0.04 0.00 -0.04 1.46 0.99 2cgwA1 LYS 224 HG3 -0.31 0.12 -0.34 -0.04 1.46 0.89 2cgwA1 LYS 224 HD2 -0.22 0.02 -0.02 -0.04 1.69 1.43 2cgwA1 LYS 224 HD3 -0.19 -0.05 -0.06 -0.04 1.68 1.34 2cgwA1 LYS 224 HE2 -0.26 -0.06 -0.00 -0.04 2.99 2.63 2cgwA1 LYS 224 HE3 -0.43 -0.02 0.01 -0.04 2.99 2.51 2cgwA1 LYS 225 H -0.10 0.49 -0.26 -0.55 8.42 8.01 2cgwA1 LYS 225 HA -0.07 0.07 0.60 -0.75 4.32 4.17 2cgwA1 LYS 225 HB2 -0.11 0.00 0.10 -0.04 1.87 1.82 2cgwA1 LYS 225 HB3 -0.63 -0.10 0.12 -0.04 1.79 1.14 2cgwA1 LYS 225 HG2 0.14 -0.02 -0.00 -0.04 1.46 1.53 2cgwA1 LYS 225 HG3 -0.01 0.17 -0.17 -0.04 1.46 1.41 2cgwA1 LYS 225 HD2 0.02 0.04 0.02 -0.04 1.69 1.73 2cgwA1 LYS 225 HD3 0.01 -0.10 0.07 -0.04 1.68 1.62 2cgwA1 LYS 225 HE2 0.14 -0.05 0.01 -0.04 2.99 3.05 2cgwA1 LYS 225 HE3 0.14 0.02 -0.00 -0.04 2.99 3.11 2cgwA1 THR 226 H 0.00 0.58 -0.03 -0.55 8.28 8.29 2cgwA1 THR 226 HA 0.24 0.10 0.43 -0.75 4.39 4.41 2cgwA1 THR 226 HB 0.21 -0.01 0.09 -0.04 4.32 4.58 2cgwA1 THR 226 HG23 -0.07 0.02 -0.13 -0.04 1.22 1.01 2cgwA1 TYR 227 H -0.20 0.02 -0.65 -0.55 8.29 6.91 2cgwA1 TYR 227 HA 0.09 0.17 0.70 -0.75 4.56 4.77 2cgwA1 TYR 227 HB2 0.05 0.01 0.09 -0.04 3.06 3.17 2cgwA1 TYR 227 HB3 0.05 -0.00 0.02 -0.04 2.98 3.01 2cgwA1 TYR 227 HD2 0.05 0.02 -0.19 -0.04 7.15 6.98 2cgwA1 TYR 227 HE2 0.04 0.01 -0.04 -0.04 6.85 6.82 2cgwA1 LEU 228 H -0.28 0.31 -0.11 -0.55 8.37 7.74 2cgwA1 LEU 228 HA 0.06 0.19 0.81 -0.75 4.35 4.65 2cgwA1 LEU 228 HB2 0.03 0.13 0.04 -0.04 1.64 1.80 2cgwA1 LEU 228 HB3 0.01 -0.16 0.10 -0.04 1.64 1.55 2cgwA1 LEU 228 HG -0.65 -0.06 -0.05 -0.04 1.64 0.84 2cgwA1 LEU 228 HD13 -0.03 0.00 0.01 -0.04 0.93 0.87 2cgwA1 LEU 228 HD23 0.13 0.02 0.00 -0.04 0.89 1.00 2cgwA1 ASN 229 H -0.05 0.10 0.07 -0.55 8.53 8.11 2cgwA1 ASN 229 HA -0.09 0.06 -0.61 -0.75 4.76 3.36 2cgwA1 ASN 229 HB2 -0.05 -0.06 0.09 -0.04 2.88 2.83 2cgwA1 ASN 229 HB3 -0.12 0.05 -0.08 -0.04 2.79 2.59 2cgwA1 ASN 229 HD21 -0.05 0.04 0.01 -0.04 7.03 6.99 2cgwA1 ASN 229 HD22 -0.05 -0.04 0.00 -0.04 7.74 7.60 2cgwA1 PRO 230 HA -0.54 0.25 0.56 -0.51 4.44 4.20 2cgwA1 PRO 230 HB2 -2.26 0.03 -0.01 -0.04 2.28 0.00 2cgwA1 PRO 230 HB3 -0.99 0.09 -0.07 -0.04 2.02 1.01 2cgwA1 PRO 230 HG2 -1.82 0.03 0.04 -0.04 2.03 0.23 2cgwA1 PRO 230 HG3 -0.74 0.08 -0.01 -0.04 2.03 1.31 2cgwA1 PRO 230 HD2 -0.54 0.05 -0.06 -0.04 3.68 3.10 2cgwA1 PRO 230 HD3 -0.33 0.07 -0.02 -0.04 3.65 3.33 2cgwA1 TRP 231 H -0.89 0.17 0.10 -0.55 7.97 6.80 2cgwA1 TRP 231 HA -0.11 0.02 -0.07 -0.75 4.62 3.70 2cgwA1 TRP 231 HB2 0.04 0.13 0.07 -0.04 3.23 3.43 2cgwA1 TRP 231 HB3 0.07 -0.04 0.05 -0.04 3.23 3.27 2cgwA1 TRP 231 HD1 0.07 0.07 -0.09 -0.04 7.22 7.23 2cgwA1 TRP 231 HE1 0.17 0.00 -0.05 -0.04 10.20 10.27 2cgwA1 TRP 231 HE3 -0.27 0.01 -0.08 -0.04 7.59 7.20 2cgwA1 TRP 231 HZ2 -0.65 -0.01 -0.05 -0.04 7.44 6.69 2cgwA1 TRP 231 HZ3 -0.67 0.01 -0.06 -0.04 7.13 6.36 2cgwA1 TRP 231 HH2 -1.17 0.01 -0.05 -0.04 7.19 5.94 2cgwA1 LYS 232 H 0.04 0.37 -0.20 -0.55 8.42 8.07 2cgwA1 LYS 232 HA 0.09 0.06 0.37 -0.75 4.32 4.09 2cgwA1 LYS 232 HB2 0.06 -0.06 0.02 -0.04 1.87 1.85 2cgwA1 LYS 232 HB3 0.10 0.05 -0.16 -0.04 1.79 1.74 2cgwA1 LYS 232 HG2 -0.01 -0.10 -0.54 -0.04 1.46 0.76 2cgwA1 LYS 232 HG3 -0.01 0.06 -0.26 -0.04 1.46 1.21 2cgwA1 LYS 232 HD2 0.03 -0.04 -0.08 -0.04 1.69 1.56 2cgwA1 LYS 232 HD3 0.08 0.22 -0.03 -0.04 1.68 1.92 2cgwA1 LYS 232 HE2 0.03 -0.16 -0.10 -0.04 2.99 2.72 2cgwA1 LYS 232 HE3 -0.01 0.03 -0.08 -0.04 2.99 2.89 2cgwA1 LYS 233 H -0.08 0.37 -0.32 -0.55 8.42 7.83 2cgwA1 LYS 233 HA -0.04 0.01 0.51 -0.75 4.32 4.05 2cgwA1 LYS 233 HB2 -0.14 0.12 0.06 -0.04 1.87 1.88 2cgwA1 LYS 233 HB3 -0.09 0.07 0.19 -0.04 1.79 1.92 2cgwA1 LYS 233 HG2 -0.06 -0.09 0.02 -0.04 1.46 1.28 2cgwA1 LYS 233 HG3 -0.09 -0.11 -0.05 -0.04 1.46 1.17 2cgwA1 LYS 233 HD2 -0.12 0.12 0.10 -0.04 1.69 1.75 2cgwA1 LYS 233 HD3 -0.08 -0.04 0.10 -0.04 1.68 1.62 2cgwA1 LYS 233 HE2 -0.12 -0.15 0.08 -0.04 2.99 2.76 2cgwA1 LYS 233 HE3 -0.19 0.05 0.11 -0.04 2.99 2.91 2cgwA1 ILE 234 H -0.00 0.45 -0.47 -0.55 8.25 7.67 2cgwA1 ILE 234 HA -0.09 0.29 0.27 -0.75 4.18 3.90 2cgwA1 ILE 234 HB 0.02 0.04 0.06 -0.04 1.89 1.97 2cgwA1 ILE 234 HG12 -0.16 0.10 -0.26 -0.04 1.49 1.13 2cgwA1 ILE 234 HG13 -0.15 0.09 -0.31 -0.04 1.21 0.81 2cgwA1 ILE 234 HG23 -0.17 -0.00 -0.17 -0.04 0.93 0.54 2cgwA1 ILE 234 HD13 -0.12 -0.04 -0.16 -0.04 0.88 0.52 2cgwA1 ASP 235 H 0.01 0.13 0.02 -0.55 8.40 8.00 2cgwA1 ASP 235 HA 0.00 -0.00 0.42 -0.75 4.63 4.30 2cgwA1 ASP 235 HB2 -0.02 0.11 0.20 -0.04 2.71 2.95 2cgwA1 ASP 235 HB3 -0.08 0.03 0.36 -0.04 2.70 2.98 2cgwA1 SER 236 H 0.01 0.17 0.17 -0.55 8.46 8.27 2cgwA1 SER 236 HA 0.03 0.08 -0.06 -0.75 4.49 3.79 2cgwA1 SER 236 HB2 0.03 0.04 0.06 -0.04 3.95 4.04 2cgwA1 SER 236 HB3 0.03 0.05 0.14 -0.04 3.93 4.10 2cgwA1 ALA 237 H 0.03 0.09 0.01 -0.55 8.40 7.97 2cgwA1 ALA 237 HA 0.07 0.04 0.49 -0.75 4.34 4.18 2cgwA1 ALA 237 HB3 0.21 0.02 0.06 -0.04 1.41 1.66 2cgwA1 PRO 238 HA -0.80 -0.01 0.55 -0.51 4.44 3.67 2cgwA1 PRO 238 HB2 -0.77 0.07 -0.11 -0.04 2.28 1.43 2cgwA1 PRO 238 HB3 -2.22 0.03 0.04 -0.04 2.02 -0.17 2cgwA1 PRO 238 HG2 -0.35 0.26 -0.09 -0.04 2.03 1.81 2cgwA1 PRO 238 HG3 -0.52 0.09 0.03 -0.04 2.03 1.59 2cgwA1 PRO 238 HD2 -0.16 -0.03 -0.18 -0.04 3.68 3.27 2cgwA1 PRO 238 HD3 -0.38 0.10 0.06 -0.04 3.65 3.38 2cgwA1 LEU 239 H -0.18 0.61 -0.25 -0.55 8.37 8.00 2cgwA1 LEU 239 HA -0.07 0.03 0.36 -0.75 4.35 3.91 2cgwA1 LEU 239 HB2 -0.01 0.23 -0.11 -0.04 1.64 1.71 2cgwA1 LEU 239 HB3 0.07 0.04 -0.14 -0.04 1.64 1.56 2cgwA1 LEU 239 HG 0.11 0.06 -0.00 -0.04 1.64 1.77 2cgwA1 LEU 239 HD13 0.15 -0.01 -0.07 -0.04 0.93 0.96 2cgwA1 LEU 239 HD23 0.05 -0.02 -0.01 -0.04 0.89 0.86 2cgwA1 ALA 240 H 0.01 0.54 -0.16 -0.55 8.40 8.25 2cgwA1 ALA 240 HA 0.20 0.04 0.48 -0.75 4.34 4.30 2cgwA1 ALA 240 HB3 0.07 0.02 0.13 -0.04 1.41 1.58 2cgwA1 LEU 241 H -0.01 0.34 -0.26 -0.55 8.37 7.89 2cgwA1 LEU 241 HA 0.09 0.02 0.49 -0.75 4.35 4.20 2cgwA1 LEU 241 HB2 0.18 -0.13 0.11 -0.04 1.64 1.76 2cgwA1 LEU 241 HB3 -0.07 0.20 0.22 -0.04 1.64 1.95 2cgwA1 LEU 241 HG -0.01 0.04 -0.22 -0.04 1.64 1.40 2cgwA1 LEU 241 HD13 0.16 -0.02 0.04 -0.04 0.93 1.07 2cgwA1 LEU 241 HD23 0.28 -0.01 -0.05 -0.04 0.89 1.07 2cgwA1 LEU 242 H -0.10 0.64 -0.03 -0.55 8.37 8.34 2cgwA1 LEU 242 HA -0.08 -0.05 0.44 -0.75 4.35 3.90 2cgwA1 LEU 242 HB2 -0.11 0.10 0.22 -0.04 1.64 1.80 2cgwA1 LEU 242 HB3 -0.15 0.01 -0.01 -0.04 1.64 1.45 2cgwA1 LEU 242 HG -0.16 -0.02 0.00 -0.04 1.64 1.43 2cgwA1 LEU 242 HD13 -0.21 -0.03 -0.00 -0.04 0.93 0.65 2cgwA1 LEU 242 HD23 -0.14 0.00 -0.18 -0.04 0.89 0.53 2cgwA1 HIS 243 H 0.07 0.61 -0.20 -0.55 8.41 8.34 2cgwA1 HIS 243 HA 0.20 0.04 0.45 -0.75 4.63 4.57 2cgwA1 HIS 243 HB2 -0.01 0.09 0.12 -0.04 3.26 3.42 2cgwA1 HIS 243 HB3 -0.07 -0.04 -0.05 -0.04 3.20 3.00 2cgwA1 HIS 243 HD2 -0.71 0.02 0.02 -0.04 6.97 6.26 2cgwA1 HIS 243 HE1 -0.12 -0.04 -0.06 -0.04 7.75 7.48 2cgwA1 LYS 244 H 0.11 0.41 -0.44 -0.55 8.42 7.95 2cgwA1 LYS 244 HA 0.10 0.12 0.71 -0.75 4.32 4.49 2cgwA1 LYS 244 HB2 0.09 0.08 0.16 -0.04 1.87 2.16 2cgwA1 LYS 244 HB3 0.08 -0.11 0.07 -0.04 1.79 1.78 2cgwA1 LYS 244 HG2 0.06 -0.01 -0.01 -0.04 1.46 1.46 2cgwA1 LYS 244 HG3 0.08 0.13 -0.02 -0.04 1.46 1.61 2cgwA1 LYS 244 HD2 0.06 -0.04 -0.01 -0.04 1.69 1.66 2cgwA1 LYS 244 HD3 0.05 -0.03 -0.01 -0.04 1.68 1.64 2cgwA1 LYS 244 HE2 0.08 0.05 -0.11 -0.04 2.99 2.97 2cgwA1 LYS 244 HE3 0.09 0.02 0.04 -0.04 2.99 3.10 2cgwA1 ILE 245 H 0.07 0.39 -0.04 -0.55 8.25 8.12 2cgwA1 ILE 245 HA 0.11 0.02 0.52 -0.75 4.18 4.07 2cgwA1 ILE 245 HB -0.05 0.04 0.13 -0.04 1.89 1.97 2cgwA1 ILE 245 HG12 0.13 -0.03 -0.09 -0.04 1.49 1.46 2cgwA1 ILE 245 HG13 0.09 0.11 -0.04 -0.04 1.21 1.33 2cgwA1 ILE 245 HG23 -0.01 -0.03 -0.15 -0.04 0.93 0.70 2cgwA1 ILE 245 HD13 0.15 -0.02 -0.13 -0.04 0.88 0.83 2cgwA1 LEU 246 H 0.04 0.70 -0.06 -0.55 8.37 8.51 2cgwA1 LEU 246 HA -0.60 0.15 0.44 -0.75 4.35 3.59 2cgwA1 LEU 246 HB2 0.07 0.06 0.11 -0.04 1.64 1.84 2cgwA1 LEU 246 HB3 -0.43 -0.06 0.05 -0.04 1.64 1.16 2cgwA1 LEU 246 HG -0.39 -0.03 -0.03 -0.04 1.64 1.14 2cgwA1 LEU 246 HD13 -0.61 -0.00 -0.09 -0.04 0.93 0.19 2cgwA1 LEU 246 HD23 -1.29 -0.01 -0.16 -0.04 0.89 -0.61 2cgwA1 VAL 247 H 0.30 0.50 -0.46 -0.55 8.24 8.03 2cgwA1 VAL 247 HA 0.25 0.07 0.63 -0.75 4.13 4.33 2cgwA1 VAL 247 HB 0.20 0.03 -0.04 -0.04 2.12 2.27 2cgwA1 VAL 247 HG13 0.11 -0.02 -0.20 -0.04 0.97 0.82 2cgwA1 VAL 247 HG23 0.11 0.01 -0.15 -0.04 0.95 0.88 2cgwA1 GLU 248 H 0.25 0.16 0.11 -0.55 8.60 8.58 2cgwA1 GLU 248 HA 0.26 0.07 0.31 -0.75 4.29 4.17 2cgwA1 GLU 248 HB2 0.24 0.07 0.10 -0.04 2.09 2.45 2cgwA1 GLU 248 HB3 0.11 -0.04 0.12 -0.04 1.99 2.13 2cgwA1 GLU 248 HG2 0.04 -0.02 -0.25 -0.04 2.34 2.06 2cgwA1 GLU 248 HG3 0.05 -0.02 0.03 -0.04 2.34 2.36 2cgwA1 ASN 249 H 0.10 0.08 -0.11 -0.55 8.53 8.06 2cgwA1 ASN 249 HA 0.04 0.14 0.60 -0.75 4.76 4.79 2cgwA1 ASN 249 HB2 0.04 0.05 0.08 -0.04 2.88 3.01 2cgwA1 ASN 249 HB3 0.06 0.01 0.13 -0.04 2.79 2.95 2cgwA1 ASN 249 HD21 0.03 0.03 -0.04 -0.04 7.03 7.01 2cgwA1 ASN 249 HD22 0.03 0.06 -0.01 -0.04 7.74 7.78 2cgwA1 PRO 250 HA 0.11 0.18 0.22 -0.51 4.44 4.44 2cgwA1 PRO 250 HB2 0.09 -0.01 0.03 -0.04 2.28 2.35 2cgwA1 PRO 250 HB3 0.06 0.03 0.11 -0.04 2.02 2.17 2cgwA1 PRO 250 HG2 0.08 0.01 0.10 -0.04 2.03 2.18 2cgwA1 PRO 250 HG3 0.04 0.02 0.13 -0.04 2.03 2.17 2cgwA1 PRO 250 HD2 0.04 0.03 0.24 -0.04 3.68 3.95 2cgwA1 PRO 250 HD3 0.01 0.35 0.40 -0.04 3.65 4.37 2cgwA1 SER 251 H 0.05 0.05 -0.29 -0.55 8.46 7.73 2cgwA1 SER 251 HA 0.02 0.17 0.65 -0.75 4.49 4.57 2cgwA1 SER 251 HB2 0.02 0.03 0.10 -0.04 3.95 4.05 2cgwA1 SER 251 HB3 0.04 -0.05 0.06 -0.04 3.93 3.94 2cgwA1 ALA 252 H 0.06 0.26 -0.20 -0.55 8.40 7.97 2cgwA1 ALA 252 HA 0.04 0.16 0.78 -0.75 4.34 4.56 2cgwA1 ALA 252 HB3 0.04 -0.02 0.05 -0.04 1.41 1.44 2cgwA1 ARG 253 H 0.09 0.07 -0.27 -0.55 8.46 7.80 2cgwA1 ARG 253 HA 0.13 0.10 0.47 -0.75 4.34 4.29 2cgwA1 ARG 253 HB2 0.18 0.00 0.03 -0.04 1.90 2.07 2cgwA1 ARG 253 HB3 0.13 0.01 0.08 -0.04 1.80 1.98 2cgwA1 ARG 253 HG2 0.18 0.08 0.03 -0.04 1.67 1.92 2cgwA1 ARG 253 HG3 0.23 0.12 0.21 -0.04 1.67 2.18 2cgwA1 ARG 253 HD2 0.25 -0.13 0.11 -0.04 3.22 3.41 2cgwA1 ARG 253 HD3 0.40 -0.01 0.12 -0.04 3.22 3.69 2cgwA1 ILE 254 H 0.11 0.39 0.21 -0.55 8.25 8.41 2cgwA1 ILE 254 HA 0.06 0.00 0.30 -0.75 4.18 3.79 2cgwA1 ILE 254 HB 0.08 0.07 0.05 -0.04 1.89 2.05 2cgwA1 ILE 254 HG12 0.06 0.08 -0.08 -0.04 1.49 1.51 2cgwA1 ILE 254 HG13 0.06 -0.02 0.01 -0.04 1.21 1.21 2cgwA1 ILE 254 HG23 0.11 0.00 -0.25 -0.04 0.93 0.75 2cgwA1 ILE 254 HD13 0.07 0.01 -0.21 -0.04 0.88 0.72 2cgwA1 THR 255 H 0.05 0.04 0.15 -0.55 8.28 7.98 2cgwA1 THR 255 HA 0.08 0.24 0.81 -0.75 4.39 4.77 2cgwA1 THR 255 HB 0.05 -0.07 0.14 -0.04 4.32 4.40 2cgwA1 THR 255 HG23 0.03 0.05 -0.03 -0.04 1.22 1.24 2cgwA1 ILE 256 H 0.07 0.17 0.11 -0.55 8.25 8.05 2cgwA1 ILE 256 HA 0.02 0.08 0.51 -0.75 4.18 4.03 2cgwA1 ILE 256 HB 0.06 0.03 0.13 -0.04 1.89 2.07 2cgwA1 ILE 256 HG12 0.01 0.03 -0.00 -0.04 1.49 1.49 2cgwA1 ILE 256 HG13 0.08 -0.03 -0.01 -0.04 1.21 1.20 2cgwA1 ILE 256 HG23 -0.02 0.02 -0.08 -0.04 0.93 0.80 2cgwA1 ILE 256 HD13 0.03 0.01 -0.05 -0.04 0.88 0.82 2cgwA1 PRO 257 HA -0.01 0.11 0.41 -0.51 4.44 4.44 2cgwA1 PRO 257 HB2 0.02 0.02 -0.02 -0.04 2.28 2.26 2cgwA1 PRO 257 HB3 0.01 0.08 0.05 -0.04 2.02 2.12 2cgwA1 PRO 257 HG2 0.03 0.07 0.04 -0.04 2.03 2.13 2cgwA1 PRO 257 HG3 0.03 0.08 0.05 -0.04 2.03 2.15 2cgwA1 PRO 257 HD2 0.04 0.03 -0.00 -0.04 3.68 3.70 2cgwA1 PRO 257 HD3 0.05 0.09 0.14 -0.04 3.65 3.88 2cgwA1 ASP 258 H 0.02 0.06 -0.42 -0.55 8.40 7.51 2cgwA1 ASP 258 HA 0.01 0.13 0.52 -0.75 4.63 4.53 2cgwA1 ASP 258 HB2 0.03 -0.07 0.09 -0.04 2.71 2.73 2cgwA1 ASP 258 HB3 0.03 0.04 0.01 -0.04 2.70 2.74 2cgwA1 ILE 259 H -0.00 0.43 -0.05 -0.55 8.25 8.08 2cgwA1 ILE 259 HA 0.04 -0.01 0.50 -0.75 4.18 3.96 2cgwA1 ILE 259 HB -0.05 0.08 0.16 -0.04 1.89 2.03 2cgwA1 ILE 259 HG12 0.13 -0.03 -0.08 -0.04 1.49 1.47 2cgwA1 ILE 259 HG13 0.07 0.25 -0.16 -0.04 1.21 1.33 2cgwA1 ILE 259 HG23 0.14 -0.01 -0.13 -0.04 0.93 0.89 2cgwA1 ILE 259 HD13 0.18 -0.02 -0.16 -0.04 0.88 0.85 2cgwA1 LYS 260 H -0.20 0.58 -0.09 -0.55 8.42 8.15 2cgwA1 LYS 260 HA -0.80 0.03 0.42 -0.75 4.32 3.22 2cgwA1 LYS 260 HB2 -0.09 0.19 0.12 -0.04 1.87 2.05 2cgwA1 LYS 260 HB3 -0.06 -0.03 0.06 -0.04 1.79 1.72 2cgwA1 LYS 260 HG2 -0.07 -0.01 0.01 -0.04 1.46 1.36 2cgwA1 LYS 260 HG3 -0.26 -0.04 -0.00 -0.04 1.46 1.12 2cgwA1 LYS 260 HD2 -0.04 -0.04 -0.12 -0.04 1.69 1.46 2cgwA1 LYS 260 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.60 2cgwA1 LYS 260 HE2 0.03 0.01 -0.08 -0.04 2.99 2.91 2cgwA1 LYS 260 HE3 -0.01 -0.06 -0.11 -0.04 2.99 2.78 2cgwA1 LYS 261 H -0.04 0.27 -0.78 -0.55 8.42 7.31 2cgwA1 LYS 261 HA 0.04 0.17 0.81 -0.75 4.32 4.58 2cgwA1 LYS 261 HB2 0.02 0.10 0.04 -0.04 1.87 2.00 2cgwA1 LYS 261 HB3 0.03 -0.08 0.09 -0.04 1.79 1.79 2cgwA1 LYS 261 HG2 0.02 -0.01 -0.08 -0.04 1.46 1.35 2cgwA1 LYS 261 HG3 0.00 0.19 -0.06 -0.04 1.46 1.55 2cgwA1 LYS 261 HD2 0.02 -0.01 -0.02 -0.04 1.69 1.63 2cgwA1 LYS 261 HD3 0.02 -0.03 -0.03 -0.04 1.68 1.60 2cgwA1 LYS 261 HE2 0.01 -0.02 -0.07 -0.04 2.99 2.87 2cgwA1 LYS 261 HE3 0.01 0.03 -0.20 -0.04 2.99 2.80 2cgwA1 ASP 262 H 0.04 0.47 -0.10 -0.55 8.40 8.27 2cgwA1 ASP 262 HA 0.11 0.02 0.43 -0.75 4.63 4.43 2cgwA1 ASP 262 HB2 0.13 0.05 0.16 -0.04 2.71 3.01 2cgwA1 ASP 262 HB3 0.21 0.22 0.20 -0.04 2.70 3.28 2cgwA1 ARG 263 H 0.15 0.11 0.16 -0.55 8.46 8.32 2cgwA1 ARG 263 HA 0.11 0.18 0.25 -0.75 4.34 4.13 2cgwA1 ARG 263 HB2 0.09 0.06 0.11 -0.04 1.90 2.12 2cgwA1 ARG 263 HB3 0.14 -0.06 0.16 -0.04 1.80 2.00 2cgwA1 ARG 263 HG2 0.14 -0.02 -0.25 -0.04 1.67 1.50 2cgwA1 ARG 263 HG3 0.09 0.05 -0.03 -0.04 1.67 1.73 2cgwA1 ARG 263 HD2 0.07 0.01 -0.02 -0.04 3.22 3.24 2cgwA1 ARG 263 HD3 0.07 0.01 0.01 -0.04 3.22 3.27 2cgwA1 TRP 264 H 0.35 0.08 -0.06 -0.55 7.97 7.80 2cgwA1 TRP 264 HA 0.05 0.10 0.40 -0.75 4.62 4.42 2cgwA1 TRP 264 HB2 0.03 -0.09 -0.30 -0.04 3.23 2.84 2cgwA1 TRP 264 HB3 0.05 -0.01 -0.08 -0.04 3.23 3.15 2cgwA1 TRP 264 HD1 0.00 -0.04 -0.02 -0.04 7.22 7.11 2cgwA1 TRP 264 HE1 -0.04 0.01 -0.04 -0.04 10.20 10.09 2cgwA1 TRP 264 HE3 -0.00 -0.04 -0.19 -0.04 7.59 7.31 2cgwA1 TRP 264 HZ2 -0.10 0.08 -0.04 -0.04 7.44 7.34 2cgwA1 TRP 264 HZ3 -0.43 -0.00 -0.09 -0.04 7.13 6.57 2cgwA1 TRP 264 HH2 -0.17 0.02 -0.19 -0.04 7.19 6.81 2cgwA1 TYR 265 H 0.43 0.01 -0.37 -0.55 8.29 7.81 2cgwA1 TYR 265 HA -0.21 0.02 0.34 -0.75 4.56 3.96 2cgwA1 TYR 265 HB2 0.28 -0.12 0.03 -0.04 3.06 3.21 2cgwA1 TYR 265 HB3 0.14 0.23 -0.06 -0.04 2.98 3.25 2cgwA1 TYR 265 HD2 0.32 0.04 -0.20 -0.04 7.15 7.26 2cgwA1 TYR 265 HE2 0.11 -0.01 -0.10 -0.04 6.85 6.81 2cgwA1 ASN 266 H 0.14 0.26 -0.54 -0.55 8.53 7.84 2cgwA1 ASN 266 HA -0.00 0.11 0.65 -0.75 4.76 4.77 2cgwA1 ASN 266 HB2 0.09 0.07 -0.01 -0.04 2.88 2.99 2cgwA1 ASN 266 HB3 0.04 -0.10 0.09 -0.04 2.79 2.78 2cgwA1 ASN 266 HD21 0.14 0.56 -0.04 -0.04 7.03 7.65 2cgwA1 ASN 266 HD22 0.14 0.19 -0.39 -0.04 7.74 7.64 2cgwA1 LYS 267 H -0.19 0.37 -0.39 -0.55 8.42 7.66 2cgwA1 LYS 267 HA -0.04 0.06 0.47 -0.75 4.32 4.06 2cgwA1 LYS 267 HB2 -0.00 0.02 0.11 -0.04 1.87 1.95 2cgwA1 LYS 267 HB3 -0.23 0.03 0.12 -0.04 1.79 1.67 2cgwA1 LYS 267 HG2 -0.02 0.11 -0.17 -0.04 1.46 1.34 2cgwA1 LYS 267 HG3 0.01 -0.01 0.02 -0.04 1.46 1.44 2cgwA1 LYS 267 HD2 0.11 -0.07 -0.03 -0.04 1.69 1.66 2cgwA1 LYS 267 HD3 0.21 -0.06 -0.02 -0.04 1.68 1.77 2cgwA1 LYS 267 HE2 0.10 0.02 -0.03 -0.04 2.99 3.04 2cgwA1 LYS 267 HE3 0.06 0.04 -0.01 -0.04 2.99 3.04 2cgwA1 PRO 268 HA -0.07 0.01 0.52 -0.51 4.44 4.38 2cgwA1 PRO 268 HB2 -0.03 -0.02 0.06 -0.04 2.28 2.26 2cgwA1 PRO 268 HB3 -0.03 0.00 0.08 -0.04 2.02 2.03 2cgwA1 PRO 268 HG2 -0.01 -0.02 0.10 -0.04 2.03 2.06 2cgwA1 PRO 268 HG3 -0.03 0.09 0.11 -0.04 2.03 2.16 2cgwA1 PRO 268 HD2 -0.02 0.02 0.21 -0.04 3.68 3.86 2cgwA1 PRO 268 HD3 -0.02 0.25 0.32 -0.04 3.65 4.15 2cgwA1 LEU 269 H -0.08 -0.04 0.25 -0.55 8.37 7.95 2cgwA1 LEU 269 HA -0.03 0.19 0.87 -0.75 4.35 4.62 2cgwA1 LEU 269 HB2 -0.12 0.00 0.07 -0.04 1.64 1.55 2cgwA1 LEU 269 HB3 -0.04 -0.10 0.03 -0.04 1.64 1.49 2cgwA1 LEU 269 HG -0.16 0.24 -0.51 -0.04 1.64 1.17 2cgwA1 LEU 269 HD13 -0.16 -0.03 -0.12 -0.04 0.93 0.58 2cgwA1 LEU 269 HD23 0.03 0.02 -0.05 -0.04 0.89 0.85 2cgwA1 LYS 270 H -0.07 0.03 0.21 -0.55 8.42 8.04 2cgwA1 LYS 270 HA -0.04 0.19 0.89 -0.75 4.32 4.60 2cgwA1 LYS 270 HB2 -0.09 -0.05 -0.08 -0.04 1.87 1.62 2cgwA1 LYS 270 HB3 -0.08 0.04 0.03 -0.04 1.79 1.74 2cgwA1 LYS 270 HG2 -0.06 0.15 -0.08 -0.04 1.46 1.43 2cgwA1 LYS 270 HG3 -0.06 -0.05 -0.05 -0.04 1.46 1.25 2cgwA1 LYS 270 HD2 -0.12 -0.09 -0.34 -0.04 1.69 1.09 2cgwA1 LYS 270 HD3 -0.13 0.03 -0.09 -0.04 1.68 1.45 2cgwA1 LYS 270 HE2 -0.12 0.00 -0.05 -0.04 2.99 2.78 2cgwA1 LYS 270 HE3 -0.07 0.14 -0.07 -0.04 2.99 2.95 2cgwA1 LYS 271 H -0.03 0.13 0.08 -0.55 8.42 8.04 2cgwA1 LYS 271 HA -0.03 0.15 0.35 -0.75 4.32 4.04 2cgwA1 LYS 271 HB2 -0.02 0.01 0.10 -0.04 1.87 1.91 2cgwA1 LYS 271 HB3 -0.02 0.03 0.07 -0.04 1.79 1.83 2cgwA1 LYS 271 HG2 -0.02 -0.00 0.01 -0.04 1.46 1.41 2cgwA1 LYS 271 HG3 -0.02 0.02 0.03 -0.04 1.46 1.45 2cgwA1 LYS 271 HD2 -0.01 -0.01 -0.00 -0.04 1.69 1.63 2cgwA1 LYS 271 HD3 -0.02 0.02 -0.04 -0.04 1.68 1.60 2cgwA1 LYS 271 HE2 -0.01 0.03 -0.07 -0.04 2.99 2.90 2cgwA1 LYS 271 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91