============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 50 rings ring int. center anis. iso. TYR 17 0.840 18.423 -42.360 -19.800 -99.200 -91.000 PHE 24 1.000 15.910 -34.021 -24.654 -99.200 -91.000 PHE 27 1.000 10.248 -26.262 -18.586 -99.200 -91.000 PHE 32 1.000 18.608 -28.519 -10.823 -99.200 -91.000 TYR 33 0.840 20.816 -28.167 -6.021 -99.200 -91.000 PHE 34 1.000 20.184 -32.056 -2.455 -99.200 -91.000 TYR 38 0.840 25.926 -33.343 -14.832 -99.200 -91.000 TYR 39 0.840 20.344 -40.316 -12.791 -99.200 -91.000 PHE 48 1.000 9.428 -24.310 -13.838 -99.200 -91.000 TYR 49 0.840 15.835 -23.318 -7.861 -99.200 -91.000 PHE 54 1.000 13.664 -17.647 -6.715 -99.200 -91.000 PHE 55 1.000 18.452 -14.406 0.396 -99.200 -91.000 TYR 58 0.840 19.132 -15.531 -8.183 -99.200 -91.000 TYR 59 0.840 24.788 -18.117 -1.513 -99.200 -91.000 HIS 63 0.900 29.438 -23.272 -5.792 -99.200 -91.000 TYR 70 0.840 22.997 -29.582 -12.738 -99.200 -91.000 TYR 80 0.840 0.681 -22.314 -6.756 -99.200 -91.000 HIS 84 0.900 -4.032 -19.689 0.643 -99.200 -91.000 PHE 90 1.000 9.952 -14.592 -3.239 -99.200 -91.000 PHE 94 1.000 11.100 -13.481 -8.483 -99.200 -91.000 TYR 95 0.840 9.693 -10.221 -12.575 -99.200 -91.000 TYR 97 0.840 14.995 -7.246 -2.829 -99.200 -91.000 PHE 98 1.000 15.526 -13.324 -5.599 -99.200 -91.000 HIS 102 0.900 11.457 -14.657 -16.778 -99.200 -91.000 TYR 105 0.840 -0.667 -16.220 -10.605 -99.200 -91.000 PHE 107 1.000 6.334 -16.997 -18.175 -99.200 -91.000 PHE 108 1.000 -0.784 -22.131 -12.052 -99.200 -91.000 PHE 114 1.000 -3.692 -26.577 -13.699 -99.200 -91.000 TYR 117 0.840 -8.763 -29.054 -11.553 -99.200 -91.000 PHE 118 1.000 -3.288 -24.268 -7.200 -99.200 -91.000 PHE 120 1.000 -14.388 -24.619 -6.051 -99.200 -91.000 HIS 121 0.900 -10.881 -28.716 -7.760 -99.200 -91.000 PHE 125 1.000 -13.339 -29.010 -2.472 -99.200 -91.000 TYR 134 0.840 3.965 -23.232 -10.724 -99.200 -91.000 TYR 144 0.840 8.623 -25.942 -24.215 -99.200 -91.000 TYR 148 0.840 8.205 -36.535 -25.071 -99.200 -91.000 PHE 154 1.000 1.935 -40.376 -8.866 -99.200 -91.000 TYR 155 0.840 6.519 -36.488 -2.731 -99.200 -91.000 TYR 156 0.840 12.697 -36.264 -2.380 -99.200 -91.000 PHE 158 1.000 17.748 -36.002 -5.255 -99.200 -91.000 PHE 172 1.000 13.031 -31.955 1.850 -99.200 -91.000 HIS 175 0.900 2.506 -31.955 -1.935 -99.200 -91.000 PHE 186 1.000 -8.936 -28.332 -16.129 -99.200 -91.000 TYR 191 0.840 -5.203 -24.986 -20.898 -99.200 -91.000 TYR 196 0.840 3.981 -38.822 -25.970 -99.200 -91.000 PHE 207 1.000 -2.643 -43.642 -12.182 -99.200 -91.000 PHE 218 1.000 20.919 -38.166 -21.969 -99.200 -91.000 TYR 226 0.840 27.238 -35.031 -6.824 -99.200 -91.000 TYR 238 0.840 19.184 -16.376 5.369 -99.200 -91.000 PHE 241 1.000 15.010 -12.122 0.149 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wqqA1 LYS 2 HA 0.07 -0.06 0.22 -0.75 4.32 3.79 2wqqA1 LYS 2 HB2 -0.01 -0.01 0.04 -0.04 1.87 1.85 2wqqA1 LYS 2 HB3 0.14 0.02 -0.07 -0.04 1.79 1.83 2wqqA1 LYS 2 HG2 0.09 0.00 -0.00 -0.04 1.46 1.51 2wqqA1 LYS 2 HG3 0.03 -0.02 -0.01 -0.04 1.46 1.42 2wqqA1 LYS 2 HD2 0.03 -0.00 -0.05 -0.04 1.69 1.62 2wqqA1 LYS 2 HD3 0.12 -0.01 -0.07 -0.04 1.68 1.68 2wqqA1 LYS 2 HE2 0.02 0.00 -0.22 -0.04 2.99 2.75 2wqqA1 LYS 2 HE3 0.01 -0.07 -0.37 -0.04 2.99 2.52 2wqqA1 LYS 3 H 0.15 0.21 0.26 -0.55 8.42 8.49 2wqqA1 LYS 3 HA 0.24 0.11 0.82 -0.75 4.32 4.74 2wqqA1 LYS 3 HB2 0.12 0.04 0.08 -0.04 1.87 2.07 2wqqA1 LYS 3 HB3 0.38 0.00 0.12 -0.04 1.79 2.26 2wqqA1 LYS 3 HG2 0.20 0.01 -0.03 -0.04 1.46 1.61 2wqqA1 LYS 3 HG3 0.13 -0.00 0.03 -0.04 1.46 1.58 2wqqA1 LYS 3 HD2 0.06 -0.06 0.01 -0.04 1.69 1.66 2wqqA1 LYS 3 HD3 0.28 0.01 -0.00 -0.04 1.68 1.92 2wqqA1 LYS 3 HE2 0.12 0.03 0.00 -0.04 2.99 3.10 2wqqA1 LYS 3 HE3 0.08 0.03 0.03 -0.04 2.99 3.10 2wqqA1 VAL 4 H 0.16 0.60 0.38 -0.55 8.24 8.83 2wqqA1 VAL 4 HA -0.09 0.17 0.95 -0.75 4.13 4.41 2wqqA1 VAL 4 HB -1.06 0.07 -0.21 -0.04 2.12 0.88 2wqqA1 VAL 4 HG13 -0.44 -0.01 -0.09 -0.04 0.97 0.39 2wqqA1 VAL 4 HG23 -1.02 -0.02 -0.21 -0.04 0.95 -0.34 2wqqA1 ILE 5 H -0.10 0.70 0.33 -0.55 8.25 8.63 2wqqA1 ILE 5 HA -0.07 0.23 1.11 -0.75 4.18 4.70 2wqqA1 ILE 5 HB -0.16 0.02 0.20 -0.04 1.89 1.90 2wqqA1 ILE 5 HG12 -0.43 -0.01 -0.05 -0.04 1.49 0.96 2wqqA1 ILE 5 HG13 -0.51 -0.04 -0.11 -0.04 1.21 0.50 2wqqA1 ILE 5 HG23 -0.17 -0.01 -0.20 -0.04 0.93 0.52 2wqqA1 ILE 5 HD13 -1.19 0.02 -0.08 -0.04 0.88 -0.41 2wqqA1 ILE 6 H -0.08 0.67 0.29 -0.55 8.25 8.58 2wqqA1 ILE 6 HA -0.03 0.16 0.95 -0.75 4.18 4.50 2wqqA1 ILE 6 HB -0.10 0.00 0.03 -0.04 1.89 1.79 2wqqA1 ILE 6 HG12 -0.18 -0.00 -0.17 -0.04 1.49 1.10 2wqqA1 ILE 6 HG13 -0.34 -0.01 -0.43 -0.04 1.21 0.38 2wqqA1 ILE 6 HG23 -0.05 -0.02 -0.23 -0.04 0.93 0.59 2wqqA1 ILE 6 HD13 -0.20 -0.00 -0.27 -0.04 0.88 0.38 2wqqA1 ALA 7 H 0.02 0.58 0.25 -0.55 8.40 8.70 2wqqA1 ALA 7 HA -0.03 0.24 1.11 -0.75 4.34 4.90 2wqqA1 ALA 7 HB3 0.03 0.04 0.01 -0.04 1.41 1.44 2wqqA1 GLY 8 H -0.05 0.44 0.23 -0.55 8.43 8.51 2wqqA1 GLY 8 HA2 0.02 0.05 0.73 -0.51 4.01 4.30 2wqqA1 GLY 8 HA3 -0.06 -0.05 0.32 -0.51 4.01 3.71 2wqqA1 ASN 9 H 0.03 0.04 0.14 -0.55 8.53 8.19 2wqqA1 ASN 9 HA 0.10 0.32 0.89 -0.75 4.76 5.31 2wqqA1 ASN 9 HB2 0.29 -0.06 0.09 -0.04 2.88 3.16 2wqqA1 ASN 9 HB3 0.29 0.05 0.13 -0.04 2.79 3.21 2wqqA1 ASN 9 HD21 0.20 0.44 -0.06 -0.04 7.03 7.58 2wqqA1 ASN 9 HD22 0.21 -0.11 -0.05 -0.04 7.74 7.75 2wqqA1 GLY 10 H -0.16 0.48 -0.07 -0.55 8.43 8.14 2wqqA1 GLY 10 HA2 -0.36 0.21 0.35 -0.51 4.01 3.71 2wqqA1 GLY 10 HA3 -0.30 -0.09 0.16 -0.51 4.01 3.27 2wqqA1 PRO 11 HA -0.14 0.17 0.20 -0.51 4.44 4.17 2wqqA1 PRO 11 HB2 -0.10 -0.01 -0.10 -0.04 2.28 2.03 2wqqA1 PRO 11 HB3 -0.08 0.14 0.00 -0.04 2.02 2.04 2wqqA1 PRO 11 HG2 -0.12 0.06 -0.06 -0.04 2.03 1.87 2wqqA1 PRO 11 HG3 -0.13 0.25 -0.05 -0.04 2.03 2.06 2wqqA1 PRO 11 HD2 -0.23 -0.06 -0.04 -0.04 3.68 3.31 2wqqA1 PRO 11 HD3 -0.29 0.22 -0.12 -0.04 3.65 3.42 2wqqA1 SER 12 H -0.16 0.03 -0.47 -0.55 8.46 7.32 2wqqA1 SER 12 HA -0.10 0.15 0.13 -0.75 4.49 3.92 2wqqA1 SER 12 HB2 -0.11 0.01 -0.04 -0.04 3.95 3.77 2wqqA1 SER 12 HB3 -0.11 0.07 -0.03 -0.04 3.93 3.82 2wqqA1 LEU 13 H -0.15 0.48 -0.64 -0.55 8.37 7.51 2wqqA1 LEU 13 HA -0.13 -0.03 0.28 -0.75 4.35 3.72 2wqqA1 LEU 13 HB2 -0.07 -0.06 0.02 -0.04 1.64 1.49 2wqqA1 LEU 13 HB3 -0.15 0.13 -0.00 -0.04 1.64 1.58 2wqqA1 LEU 13 HG -0.24 0.03 -0.17 -0.04 1.64 1.21 2wqqA1 LEU 13 HD13 0.07 0.01 -0.03 -0.04 0.93 0.93 2wqqA1 LEU 13 HD23 0.21 0.01 -0.01 -0.04 0.89 1.06 2wqqA1 LYS 14 H -0.23 0.53 -0.21 -0.55 8.42 7.96 2wqqA1 LYS 14 HA -0.66 0.11 0.66 -0.75 4.32 3.67 2wqqA1 LYS 14 HB2 -0.11 0.06 0.01 -0.04 1.87 1.79 2wqqA1 LYS 14 HB3 -0.06 -0.02 0.15 -0.04 1.79 1.82 2wqqA1 LYS 14 HG2 -0.37 -0.01 0.06 -0.04 1.46 1.10 2wqqA1 LYS 14 HG3 -0.24 -0.08 0.09 -0.04 1.46 1.20 2wqqA1 LYS 14 HD2 -0.03 -0.03 0.03 -0.04 1.69 1.62 2wqqA1 LYS 14 HD3 0.04 -0.04 0.03 -0.04 1.68 1.67 2wqqA1 LYS 14 HE2 0.15 0.07 0.17 -0.04 2.99 3.33 2wqqA1 LYS 14 HE3 0.04 -0.25 -0.23 -0.04 2.99 2.51 2wqqA1 GLU 15 H -0.13 0.51 -0.51 -0.55 8.60 7.93 2wqqA1 GLU 15 HA 0.00 0.26 0.88 -0.75 4.29 4.68 2wqqA1 GLU 15 HB2 -0.07 -0.11 0.03 -0.04 2.09 1.90 2wqqA1 GLU 15 HB3 -0.04 -0.08 0.14 -0.04 1.99 1.98 2wqqA1 GLU 15 HG2 -0.00 0.11 -0.09 -0.04 2.34 2.32 2wqqA1 GLU 15 HG3 -0.04 -0.01 -0.37 -0.04 2.34 1.88 2wqqA1 ILE 16 H -0.11 0.19 -0.24 -0.55 8.25 7.54 2wqqA1 ILE 16 HA -0.23 0.08 0.54 -0.75 4.18 3.82 2wqqA1 ILE 16 HB -0.85 0.03 0.05 -0.04 1.89 1.08 2wqqA1 ILE 16 HG12 -0.24 -0.10 -0.09 -0.04 1.49 1.02 2wqqA1 ILE 16 HG13 -0.19 0.02 -0.03 -0.04 1.21 0.97 2wqqA1 ILE 16 HG23 -0.78 -0.01 -0.30 -0.04 0.93 -0.20 2wqqA1 ILE 16 HD13 -0.14 0.01 -0.04 -0.04 0.88 0.67 2wqqA1 ASP 17 H -0.17 0.62 0.31 -0.55 8.40 8.62 2wqqA1 ASP 17 HA -0.02 0.10 0.78 -0.75 4.63 4.73 2wqqA1 ASP 17 HB2 -0.04 0.01 0.15 -0.04 2.71 2.79 2wqqA1 ASP 17 HB3 -0.07 0.08 0.26 -0.04 2.70 2.93 2wqqA1 TYR 18 H 0.14 0.33 -0.01 -0.55 8.29 8.20 2wqqA1 TYR 18 HA -0.05 0.05 0.14 -0.75 4.56 3.96 2wqqA1 TYR 18 HB2 0.08 0.00 0.02 -0.04 3.06 3.12 2wqqA1 TYR 18 HB3 0.11 0.02 -0.09 -0.04 2.98 2.98 2wqqA1 TYR 18 HD2 -0.03 0.01 -0.01 -0.04 7.15 7.08 2wqqA1 TYR 18 HE2 0.02 0.11 0.02 -0.04 6.85 6.96 2wqqA1 SER 19 H 0.07 -0.02 -0.54 -0.55 8.46 7.43 2wqqA1 SER 19 HA 0.06 0.26 0.40 -0.75 4.49 4.45 2wqqA1 SER 19 HB2 0.02 -0.08 -0.01 -0.04 3.95 3.84 2wqqA1 SER 19 HB3 0.02 0.10 0.03 -0.04 3.93 4.04 2wqqA1 ARG 20 H -0.04 0.55 -0.31 -0.55 8.46 8.12 2wqqA1 ARG 20 HA -0.04 0.12 0.67 -0.75 4.34 4.33 2wqqA1 ARG 20 HB2 -0.07 0.03 -0.03 -0.04 1.90 1.78 2wqqA1 ARG 20 HB3 -0.06 -0.03 -0.26 -0.04 1.80 1.42 2wqqA1 ARG 20 HG2 -0.03 -0.05 -0.30 -0.04 1.67 1.25 2wqqA1 ARG 20 HG3 -0.03 -0.10 -0.08 -0.04 1.67 1.42 2wqqA1 ARG 20 HD2 -0.04 -0.07 -0.00 -0.04 3.22 3.07 2wqqA1 ARG 20 HD3 -0.03 0.49 -0.09 -0.04 3.22 3.54 2wqqA1 LEU 21 H -0.05 0.32 -0.41 -0.55 8.37 7.68 2wqqA1 LEU 21 HA -0.31 -0.02 0.35 -0.75 4.35 3.62 2wqqA1 LEU 21 HB2 -0.04 0.10 0.05 -0.04 1.64 1.72 2wqqA1 LEU 21 HB3 -0.01 0.04 -0.05 -0.04 1.64 1.58 2wqqA1 LEU 21 HG -0.37 0.09 -0.08 -0.04 1.64 1.23 2wqqA1 LEU 21 HD13 -0.50 -0.03 -0.07 -0.04 0.93 0.29 2wqqA1 LEU 21 HD23 -0.15 -0.01 -0.06 -0.04 0.89 0.64 2wqqA1 PRO 22 HA -0.14 0.07 0.40 -0.51 4.44 4.25 2wqqA1 PRO 22 HB2 -0.13 -0.02 -0.20 -0.04 2.28 1.90 2wqqA1 PRO 22 HB3 -0.49 0.02 0.03 -0.04 2.02 1.54 2wqqA1 PRO 22 HG2 -0.58 0.01 -0.17 -0.04 2.03 1.25 2wqqA1 PRO 22 HG3 -1.52 -0.01 -0.09 -0.04 2.03 0.36 2wqqA1 PRO 22 HD2 -0.68 0.03 0.11 -0.04 3.68 3.10 2wqqA1 PRO 22 HD3 -0.82 0.19 0.11 -0.04 3.65 3.09 2wqqA1 ASN 23 H 0.00 0.07 0.11 -0.55 8.53 8.17 2wqqA1 ASN 23 HA 0.05 0.08 0.39 -0.75 4.76 4.53 2wqqA1 ASN 23 HB2 0.03 -0.08 0.18 -0.04 2.88 2.96 2wqqA1 ASN 23 HB3 0.02 0.01 0.05 -0.04 2.79 2.82 2wqqA1 ASN 23 HD21 0.02 0.01 0.04 -0.04 7.03 7.06 2wqqA1 ASN 23 HD22 0.02 0.01 0.06 -0.04 7.74 7.79 2wqqA1 ASP 24 H 0.06 0.12 -0.01 -0.55 8.40 8.02 2wqqA1 ASP 24 HA -0.14 0.22 0.87 -0.75 4.63 4.82 2wqqA1 ASP 24 HB2 -0.07 0.03 0.00 -0.04 2.71 2.63 2wqqA1 ASP 24 HB3 -0.03 0.03 -0.14 -0.04 2.70 2.51 2wqqA1 PHE 25 H -0.55 0.31 0.15 -0.55 8.34 7.70 2wqqA1 PHE 25 HA 0.00 0.17 0.86 -0.75 4.62 4.90 2wqqA1 PHE 25 HB2 -0.11 0.02 -0.14 -0.04 3.15 2.89 2wqqA1 PHE 25 HB3 -0.15 -0.03 -0.44 -0.04 3.06 2.40 2wqqA1 PHE 25 HD2 -0.09 0.02 -0.53 -0.04 7.28 6.63 2wqqA1 PHE 25 HE2 -0.06 0.11 -0.10 -0.04 7.38 7.29 2wqqA1 PHE 25 HZ -0.12 -0.01 -0.05 -0.04 7.32 7.09 2wqqA1 ASP 26 H 0.15 0.50 0.31 -0.55 8.40 8.82 2wqqA1 ASP 26 HA 0.09 0.16 0.82 -0.75 4.63 4.95 2wqqA1 ASP 26 HB2 0.07 0.06 0.10 -0.04 2.71 2.90 2wqqA1 ASP 26 HB3 0.17 -0.11 0.11 -0.04 2.70 2.84 2wqqA1 VAL 27 H 0.17 0.05 0.24 -0.55 8.24 8.15 2wqqA1 VAL 27 HA 0.08 0.32 1.12 -0.75 4.13 4.90 2wqqA1 VAL 27 HB 0.15 0.03 0.27 -0.04 2.12 2.53 2wqqA1 VAL 27 HG13 0.10 -0.00 -0.15 -0.04 0.97 0.87 2wqqA1 VAL 27 HG23 0.30 0.05 -0.10 -0.04 0.95 1.16 2wqqA1 PHE 28 H 0.11 0.74 0.40 -0.55 8.34 9.05 2wqqA1 PHE 28 HA 0.02 0.24 1.12 -0.75 4.62 5.25 2wqqA1 PHE 28 HB2 -0.08 -0.03 0.17 -0.04 3.15 3.17 2wqqA1 PHE 28 HB3 -0.03 -0.04 -0.07 -0.04 3.06 2.88 2wqqA1 PHE 28 HD2 -0.09 -0.05 -0.39 -0.04 7.28 6.70 2wqqA1 PHE 28 HE2 0.02 0.01 -0.16 -0.04 7.38 7.21 2wqqA1 PHE 28 HZ 0.03 0.08 -0.16 -0.04 7.32 7.22 2wqqA1 ARG 29 H -0.05 0.62 0.41 -0.55 8.46 8.89 2wqqA1 ARG 29 HA -0.03 0.24 0.98 -0.75 4.34 4.77 2wqqA1 ARG 29 HB2 -1.00 -0.03 0.04 -0.04 1.90 0.87 2wqqA1 ARG 29 HB3 -0.55 -0.05 0.09 -0.04 1.80 1.25 2wqqA1 ARG 29 HG2 -0.18 -0.00 -0.26 -0.04 1.67 1.18 2wqqA1 ARG 29 HG3 -0.45 0.06 -0.13 -0.04 1.67 1.11 2wqqA1 ARG 29 HD2 0.01 0.12 -0.25 -0.04 3.22 3.06 2wqqA1 ARG 29 HD3 0.08 0.07 -0.17 -0.04 3.22 3.16 2wqqA1 CYS 30 H 0.09 0.29 0.20 -0.55 8.50 8.53 2wqqA1 CYS 30 HA 0.05 0.10 0.90 -0.75 4.58 4.87 2wqqA1 CYS 30 HB2 0.12 -0.01 0.13 -0.04 2.97 3.17 2wqqA1 CYS 30 HB3 0.05 0.05 -0.13 -0.04 2.97 2.90 2wqqA1 ASN 31 H 0.22 0.66 0.35 -0.55 8.53 9.22 2wqqA1 ASN 31 HA 0.39 0.02 0.43 -0.75 4.76 4.85 2wqqA1 ASN 31 HB2 0.14 0.02 -0.17 -0.04 2.88 2.84 2wqqA1 ASN 31 HB3 0.10 0.05 0.17 -0.04 2.79 3.07 2wqqA1 ASN 31 HD21 0.15 -0.03 0.02 -0.04 7.03 7.13 2wqqA1 ASN 31 HD22 0.18 0.01 0.00 -0.04 7.74 7.89 2wqqA1 GLN 32 H -0.09 0.10 0.16 -0.55 8.47 8.09 2wqqA1 GLN 32 HA -0.94 0.16 0.40 -0.75 4.36 3.23 2wqqA1 GLN 32 HB2 -0.71 0.01 0.15 -0.04 2.15 1.56 2wqqA1 GLN 32 HB3 -2.30 0.04 0.16 -0.04 2.02 -0.12 2wqqA1 GLN 32 HG2 -1.35 0.07 0.01 -0.04 2.40 1.08 2wqqA1 GLN 32 HG3 -0.80 0.02 -0.11 -0.04 2.39 1.46 2wqqA1 GLN 32 HE21 -0.06 -0.02 0.04 -0.04 6.97 6.89 2wqqA1 GLN 32 HE22 -0.53 0.07 0.05 -0.04 7.69 7.24 2wqqA1 PHE 33 H 0.12 0.46 -0.44 -0.55 8.34 7.92 2wqqA1 PHE 33 HA 0.06 0.02 0.24 -0.75 4.62 4.19 2wqqA1 PHE 33 HB2 0.07 0.04 0.03 -0.04 3.15 3.25 2wqqA1 PHE 33 HB3 0.04 -0.01 0.08 -0.04 3.06 3.14 2wqqA1 PHE 33 HD2 -0.05 0.05 -0.36 -0.04 7.28 6.89 2wqqA1 PHE 33 HE2 -0.70 0.03 -0.14 -0.04 7.38 6.53 2wqqA1 PHE 33 HZ -0.16 0.03 -0.12 -0.04 7.32 7.02 2wqqA1 TYR 34 H -1.21 0.06 -0.35 -0.55 8.29 6.24 2wqqA1 TYR 34 HA -0.11 0.15 0.32 -0.75 4.56 4.16 2wqqA1 TYR 34 HB2 -0.06 0.13 0.04 -0.04 3.06 3.14 2wqqA1 TYR 34 HB3 -0.96 -0.02 -0.02 -0.04 2.98 1.94 2wqqA1 TYR 34 HD2 -0.78 0.12 -0.21 -0.04 7.15 6.23 2wqqA1 TYR 34 HE2 0.00 0.05 -0.28 -0.04 6.85 6.59 2wqqA1 PHE 35 H -0.65 0.39 -0.47 -0.55 8.34 7.05 2wqqA1 PHE 35 HA -0.26 0.10 0.56 -0.75 4.62 4.26 2wqqA1 PHE 35 HB2 -2.45 0.10 -0.03 -0.04 3.15 0.73 2wqqA1 PHE 35 HB3 -1.06 -0.05 -0.08 -0.04 3.06 1.82 2wqqA1 PHE 35 HD2 -0.50 -0.04 -0.24 -0.04 7.28 6.45 2wqqA1 PHE 35 HE2 -0.25 -0.00 -0.17 -0.04 7.38 6.92 2wqqA1 PHE 35 HZ -0.21 -0.23 -0.01 -0.04 7.32 6.83 2wqqA1 GLU 36 H -0.09 0.37 -0.32 -0.55 8.60 8.01 2wqqA1 GLU 36 HA 0.36 -0.02 0.35 -0.75 4.29 4.22 2wqqA1 GLU 36 HB2 0.45 -0.05 0.12 -0.04 2.09 2.57 2wqqA1 GLU 36 HB3 0.39 -0.04 0.13 -0.04 1.99 2.43 2wqqA1 GLU 36 HG2 0.22 0.21 0.16 -0.04 2.34 2.90 2wqqA1 GLU 36 HG3 0.03 -0.02 -0.08 -0.04 2.34 2.23 2wqqA1 ASP 37 H 0.23 0.12 0.22 -0.55 8.40 8.43 2wqqA1 ASP 37 HA -0.38 0.16 0.49 -0.75 4.63 4.14 2wqqA1 ASP 37 HB2 0.06 -0.01 0.18 -0.04 2.71 2.89 2wqqA1 ASP 37 HB3 0.18 0.01 0.15 -0.04 2.70 3.00 2wqqA1 LYS 38 H -0.17 0.10 -0.19 -0.55 8.42 7.61 2wqqA1 LYS 38 HA -0.41 0.18 0.68 -0.75 4.32 4.01 2wqqA1 LYS 38 HB2 -1.21 -0.07 -0.09 -0.04 1.87 0.45 2wqqA1 LYS 38 HB3 -0.42 0.08 -0.12 -0.04 1.79 1.29 2wqqA1 LYS 38 HG2 -0.17 0.05 -0.06 -0.04 1.46 1.23 2wqqA1 LYS 38 HG3 -0.13 -0.12 -0.48 -0.04 1.46 0.70 2wqqA1 LYS 38 HD2 0.01 -0.02 -0.07 -0.04 1.69 1.57 2wqqA1 LYS 38 HD3 -0.16 0.03 -0.12 -0.04 1.68 1.39 2wqqA1 LYS 38 HE2 -0.04 0.01 -0.04 -0.04 2.99 2.87 2wqqA1 LYS 38 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.92 2wqqA1 TYR 39 H -0.19 0.73 0.08 -0.55 8.29 8.36 2wqqA1 TYR 39 HA 0.05 0.18 0.58 -0.75 4.56 4.62 2wqqA1 TYR 39 HB2 -0.09 -0.00 0.23 -0.04 3.06 3.16 2wqqA1 TYR 39 HB3 0.04 -0.21 0.15 -0.04 2.98 2.92 2wqqA1 TYR 39 HD2 -0.06 0.03 -0.14 -0.04 7.15 6.93 2wqqA1 TYR 39 HE2 -0.74 0.05 -0.00 -0.04 6.85 6.12 2wqqA1 TYR 40 H 0.06 0.50 -0.11 -0.55 8.29 8.19 2wqqA1 TYR 40 HA 0.33 0.02 0.17 -0.75 4.56 4.33 2wqqA1 TYR 40 HB2 0.21 -0.03 0.03 -0.04 3.06 3.22 2wqqA1 TYR 40 HB3 0.23 0.08 0.08 -0.04 2.98 3.33 2wqqA1 TYR 40 HD2 0.23 0.03 0.04 -0.04 7.15 7.40 2wqqA1 TYR 40 HE2 0.13 -0.03 0.05 -0.04 6.85 6.96 2wqqA1 LEU 41 H 0.40 0.05 -0.55 -0.55 8.37 7.73 2wqqA1 LEU 41 HA 0.19 0.21 0.76 -0.75 4.35 4.75 2wqqA1 LEU 41 HB2 0.22 -0.03 -0.08 -0.04 1.64 1.72 2wqqA1 LEU 41 HB3 0.15 0.00 0.13 -0.04 1.64 1.88 2wqqA1 LEU 41 HG 0.15 0.03 -0.53 -0.04 1.64 1.25 2wqqA1 LEU 41 HD13 0.04 -0.03 -0.14 -0.04 0.93 0.76 2wqqA1 LEU 41 HD23 -0.20 0.01 -0.02 -0.04 0.89 0.65 2wqqA1 GLY 42 H 0.43 0.39 -0.09 -0.55 8.43 8.61 2wqqA1 GLY 42 HA2 0.10 0.04 0.37 -0.51 4.01 4.01 2wqqA1 GLY 42 HA3 0.24 0.11 0.54 -0.51 4.01 4.39 2wqqA1 LYS 43 H -0.16 0.12 0.16 -0.55 8.42 7.99 2wqqA1 LYS 43 HA -0.22 0.20 0.61 -0.75 4.32 4.16 2wqqA1 LYS 43 HB2 -0.27 -0.04 0.04 -0.04 1.87 1.55 2wqqA1 LYS 43 HB3 -0.32 0.02 -0.02 -0.04 1.79 1.43 2wqqA1 LYS 43 HG2 -1.97 0.18 0.01 -0.04 1.46 -0.36 2wqqA1 LYS 43 HG3 -1.15 -0.15 -0.00 -0.04 1.46 0.11 2wqqA1 LYS 43 HD2 -0.54 0.03 0.02 -0.04 1.69 1.16 2wqqA1 LYS 43 HD3 -0.39 -0.08 0.01 -0.04 1.68 1.18 2wqqA1 LYS 43 HE2 -0.22 -0.12 -0.13 -0.04 2.99 2.47 2wqqA1 LYS 43 HE3 -0.27 0.13 -0.21 -0.04 2.99 2.59 2wqqA1 LYS 44 H 0.05 0.10 -0.12 -0.55 8.42 7.90 2wqqA1 LYS 44 HA 0.07 0.11 0.65 -0.75 4.32 4.39 2wqqA1 LYS 44 HB2 -0.00 -0.04 -0.01 -0.04 1.87 1.78 2wqqA1 LYS 44 HB3 0.03 0.02 0.12 -0.04 1.79 1.92 2wqqA1 LYS 44 HG2 0.03 -0.02 -0.21 -0.04 1.46 1.22 2wqqA1 LYS 44 HG3 0.03 0.03 -0.11 -0.04 1.46 1.36 2wqqA1 LYS 44 HD2 -0.00 -0.00 -0.06 -0.04 1.69 1.59 2wqqA1 LYS 44 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.59 2wqqA1 LYS 44 HE2 0.01 0.01 -0.07 -0.04 2.99 2.90 2wqqA1 LYS 44 HE3 -0.01 -0.00 -0.04 -0.04 2.99 2.90 2wqqA1 CYS 45 H 0.08 0.63 0.24 -0.55 8.50 8.90 2wqqA1 CYS 45 HA 0.08 0.16 0.90 -0.75 4.58 4.96 2wqqA1 CYS 45 HB2 -0.02 0.01 0.15 -0.04 2.97 3.08 2wqqA1 CYS 45 HB3 -0.07 -0.00 -0.04 -0.04 2.97 2.81 2wqqA1 LYS 46 H 0.15 0.39 0.38 -0.55 8.42 8.79 2wqqA1 LYS 46 HA 0.09 0.08 0.79 -0.75 4.32 4.53 2wqqA1 LYS 46 HB2 0.21 -0.10 0.19 -0.04 1.87 2.13 2wqqA1 LYS 46 HB3 0.43 0.06 0.06 -0.04 1.79 2.30 2wqqA1 LYS 46 HG2 0.41 0.04 -0.04 -0.04 1.46 1.83 2wqqA1 LYS 46 HG3 0.23 -0.02 -0.14 -0.04 1.46 1.48 2wqqA1 LYS 46 HD2 0.10 -0.05 0.14 -0.04 1.69 1.84 2wqqA1 LYS 46 HD3 0.14 0.01 0.07 -0.04 1.68 1.85 2wqqA1 LYS 46 HE2 0.20 0.05 -0.02 -0.04 2.99 3.18 2wqqA1 LYS 46 HE3 0.16 0.00 -0.03 -0.04 2.99 3.09 2wqqA1 ALA 47 H 0.03 0.45 0.27 -0.55 8.40 8.60 2wqqA1 ALA 47 HA -0.20 0.26 0.78 -0.75 4.34 4.42 2wqqA1 ALA 47 HB3 -0.79 0.01 -0.15 -0.04 1.41 0.44 2wqqA1 VAL 48 H -0.26 0.51 0.21 -0.55 8.24 8.15 2wqqA1 VAL 48 HA -0.22 0.27 0.92 -0.75 4.13 4.34 2wqqA1 VAL 48 HB -0.36 -0.04 -0.02 -0.04 2.12 1.66 2wqqA1 VAL 48 HG13 -0.28 0.02 -0.16 -0.04 0.97 0.50 2wqqA1 VAL 48 HG23 -0.20 0.03 -0.01 -0.04 0.95 0.73 2wqqA1 PHE 49 H -0.07 0.45 0.34 -0.55 8.34 8.50 2wqqA1 PHE 49 HA -0.14 0.28 0.99 -0.75 4.62 5.01 2wqqA1 PHE 49 HB2 -0.08 0.00 0.13 -0.04 3.15 3.16 2wqqA1 PHE 49 HB3 -0.07 -0.08 -0.08 -0.04 3.06 2.79 2wqqA1 PHE 49 HD2 -0.10 0.04 -0.22 -0.04 7.28 6.97 2wqqA1 PHE 49 HE2 -0.57 0.02 -0.17 -0.04 7.38 6.62 2wqqA1 PHE 49 HZ -0.27 0.08 -0.15 -0.04 7.32 6.95 2wqqA1 TYR 50 H 0.19 0.74 0.41 -0.55 8.29 9.09 2wqqA1 TYR 50 HA 0.15 0.04 1.03 -0.75 4.56 5.02 2wqqA1 TYR 50 HB2 0.23 0.06 0.03 -0.04 3.06 3.34 2wqqA1 TYR 50 HB3 0.10 0.00 0.01 -0.04 2.98 3.05 2wqqA1 TYR 50 HD2 -0.05 -0.05 -0.04 -0.04 7.15 6.97 2wqqA1 TYR 50 HE2 0.12 0.16 -0.11 -0.04 6.85 6.97 2wqqA1 ASN 51 H 0.24 0.12 0.16 -0.55 8.53 8.50 2wqqA1 ASN 51 HA 0.07 0.20 0.60 -0.75 4.76 4.87 2wqqA1 ASN 51 HB2 0.14 -0.05 0.11 -0.04 2.88 3.04 2wqqA1 ASN 51 HB3 0.09 0.02 0.05 -0.04 2.79 2.92 2wqqA1 ASN 51 HD21 0.14 -0.01 0.04 -0.04 7.03 7.16 2wqqA1 ASN 51 HD22 0.14 0.03 0.04 -0.04 7.74 7.91 2wqqA1 PRO 52 HA -0.01 0.07 0.32 -0.51 4.44 4.31 2wqqA1 PRO 52 HB2 -0.08 0.10 0.12 -0.04 2.28 2.38 2wqqA1 PRO 52 HB3 -0.11 0.02 0.10 -0.04 2.02 1.99 2wqqA1 PRO 52 HG2 0.00 0.07 0.06 -0.04 2.03 2.11 2wqqA1 PRO 52 HG3 0.02 -0.04 -0.12 -0.04 2.03 1.85 2wqqA1 PRO 52 HD2 0.02 0.16 0.23 -0.04 3.68 4.05 2wqqA1 PRO 52 HD3 -0.03 0.25 0.19 -0.04 3.65 4.02 2wqqA1 SER 53 H 0.02 0.11 -0.27 -0.55 8.46 7.77 2wqqA1 SER 53 HA -0.06 0.10 0.27 -0.75 4.49 4.05 2wqqA1 SER 53 HB2 0.03 0.09 0.09 -0.04 3.95 4.12 2wqqA1 SER 53 HB3 0.01 0.05 0.10 -0.04 3.93 4.05 2wqqA1 LEU 54 H 0.08 0.21 -0.29 -0.55 8.37 7.83 2wqqA1 LEU 54 HA 0.09 0.27 0.92 -0.75 4.35 4.87 2wqqA1 LEU 54 HB2 0.07 -0.04 0.04 -0.04 1.64 1.67 2wqqA1 LEU 54 HB3 0.03 -0.07 0.18 -0.04 1.64 1.74 2wqqA1 LEU 54 HG 0.09 -0.05 -0.26 -0.04 1.64 1.39 2wqqA1 LEU 54 HD13 0.10 -0.00 -0.05 -0.04 0.93 0.94 2wqqA1 LEU 54 HD23 0.10 0.11 -0.02 -0.04 0.89 1.03 2wqqA1 PHE 55 H 0.13 0.49 -0.18 -0.55 8.34 8.23 2wqqA1 PHE 55 HA 0.01 0.01 0.31 -0.75 4.62 4.19 2wqqA1 PHE 55 HB2 0.06 0.04 0.02 -0.04 3.15 3.23 2wqqA1 PHE 55 HB3 0.07 0.03 0.06 -0.04 3.06 3.17 2wqqA1 PHE 55 HD2 -0.30 0.01 -0.27 -0.04 7.28 6.67 2wqqA1 PHE 55 HE2 -0.59 0.08 -0.24 -0.04 7.38 6.58 2wqqA1 PHE 55 HZ 0.22 0.06 -0.20 -0.04 7.32 7.35 2wqqA1 PHE 56 H 0.30 0.20 -0.09 -0.55 8.34 8.19 2wqqA1 PHE 56 HA 0.03 0.11 0.40 -0.75 4.62 4.40 2wqqA1 PHE 56 HB2 -0.23 0.06 0.06 -0.04 3.15 2.99 2wqqA1 PHE 56 HB3 -0.15 -0.04 -0.01 -0.04 3.06 2.82 2wqqA1 PHE 56 HD2 -0.52 0.01 -0.05 -0.04 7.28 6.68 2wqqA1 PHE 56 HE2 -0.72 0.01 -0.13 -0.04 7.38 6.50 2wqqA1 PHE 56 HZ -0.28 -0.01 -0.20 -0.04 7.32 6.79 2wqqA1 GLU 57 H 0.04 0.11 -0.33 -0.55 8.60 7.88 2wqqA1 GLU 57 HA -0.23 0.10 0.47 -0.75 4.29 3.87 2wqqA1 GLU 57 HB2 0.01 0.02 0.08 -0.04 2.09 2.16 2wqqA1 GLU 57 HB3 -0.01 0.11 0.03 -0.04 1.99 2.08 2wqqA1 GLU 57 HG2 0.14 0.03 0.02 -0.04 2.34 2.49 2wqqA1 GLU 57 HG3 -0.06 -0.01 0.02 -0.04 2.34 2.25 2wqqA1 GLN 58 H -0.23 0.56 -0.04 -0.55 8.47 8.22 2wqqA1 GLN 58 HA -0.34 0.02 0.55 -0.75 4.36 3.83 2wqqA1 GLN 58 HB2 -0.91 0.08 0.07 -0.04 2.15 1.35 2wqqA1 GLN 58 HB3 -2.00 -0.02 -0.04 -0.04 2.02 -0.08 2wqqA1 GLN 58 HG2 -0.21 0.14 0.07 -0.04 2.40 2.36 2wqqA1 GLN 58 HG3 -0.28 -0.14 -0.02 -0.04 2.39 1.92 2wqqA1 GLN 58 HE21 -0.02 -0.00 -0.18 -0.04 6.97 6.73 2wqqA1 GLN 58 HE22 0.04 -0.08 -0.02 -0.04 7.69 7.59 2wqqA1 TYR 59 H -0.38 0.72 -0.10 -0.55 8.29 7.98 2wqqA1 TYR 59 HA -0.26 0.04 0.51 -0.75 4.56 4.09 2wqqA1 TYR 59 HB2 -0.74 0.02 0.05 -0.04 3.06 2.34 2wqqA1 TYR 59 HB3 -0.10 0.10 0.10 -0.04 2.98 3.04 2wqqA1 TYR 59 HD2 0.08 -0.01 -0.15 -0.04 7.15 7.02 2wqqA1 TYR 59 HE2 0.18 0.02 -0.10 -0.04 6.85 6.91 2wqqA1 TYR 60 H -0.00 0.44 -0.16 -0.55 8.29 8.01 2wqqA1 TYR 60 HA -0.13 0.04 0.44 -0.75 4.56 4.16 2wqqA1 TYR 60 HB2 -0.36 0.04 0.11 -0.04 3.06 2.81 2wqqA1 TYR 60 HB3 -0.28 0.17 0.15 -0.04 2.98 2.98 2wqqA1 TYR 60 HD2 -0.17 0.10 -0.16 -0.04 7.15 6.88 2wqqA1 TYR 60 HE2 -0.11 -0.02 -0.19 -0.04 6.85 6.49 2wqqA1 THR 61 H -0.14 0.40 -0.25 -0.55 8.28 7.73 2wqqA1 THR 61 HA -0.25 0.03 0.45 -0.75 4.39 3.86 2wqqA1 THR 61 HB -0.29 0.08 0.18 -0.04 4.32 4.24 2wqqA1 THR 61 HG23 -0.33 -0.00 -0.03 -0.04 1.22 0.82 2wqqA1 LEU 62 H -0.28 0.70 -0.15 -0.55 8.37 8.09 2wqqA1 LEU 62 HA -0.18 -0.02 0.35 -0.75 4.35 3.76 2wqqA1 LEU 62 HB2 0.02 -0.01 0.08 -0.04 1.64 1.69 2wqqA1 LEU 62 HB3 -0.22 0.10 0.15 -0.04 1.64 1.64 2wqqA1 LEU 62 HG -0.09 0.01 -0.34 -0.04 1.64 1.18 2wqqA1 LEU 62 HD13 0.12 -0.02 -0.07 -0.04 0.93 0.92 2wqqA1 LEU 62 HD23 0.04 0.00 -0.11 -0.04 0.89 0.78 2wqqA1 LYS 63 H -0.30 0.52 -0.25 -0.55 8.42 7.83 2wqqA1 LYS 63 HA -0.18 0.03 0.42 -0.75 4.32 3.85 2wqqA1 LYS 63 HB2 -0.25 0.12 0.13 -0.04 1.87 1.83 2wqqA1 LYS 63 HB3 -0.15 -0.04 0.02 -0.04 1.79 1.58 2wqqA1 LYS 63 HG2 -0.60 0.18 0.06 -0.04 1.46 1.06 2wqqA1 LYS 63 HG3 -0.18 -0.04 0.00 -0.04 1.46 1.20 2wqqA1 LYS 63 HD2 -0.10 -0.01 0.02 -0.04 1.69 1.55 2wqqA1 LYS 63 HD3 -0.19 -0.02 0.01 -0.04 1.68 1.45 2wqqA1 LYS 63 HE2 -0.60 -0.00 -0.05 -0.04 2.99 2.30 2wqqA1 LYS 63 HE3 -0.08 -0.01 -0.03 -0.04 2.99 2.83 2wqqA1 HIS 64 H -0.18 0.36 -0.26 -0.55 8.41 7.78 2wqqA1 HIS 64 HA -0.16 0.04 0.53 -0.75 4.63 4.29 2wqqA1 HIS 64 HB2 -0.31 -0.02 0.09 -0.04 3.26 2.98 2wqqA1 HIS 64 HB3 -0.26 0.13 0.16 -0.04 3.20 3.18 2wqqA1 HIS 64 HD2 -0.12 -0.01 -0.09 -0.04 6.97 6.70 2wqqA1 HIS 64 HE1 -0.06 0.02 -0.03 -0.04 7.75 7.64 2wqqA1 LEU 65 H -0.15 0.48 -0.09 -0.55 8.37 8.06 2wqqA1 LEU 65 HA -0.16 0.01 0.42 -0.75 4.35 3.87 2wqqA1 LEU 65 HB2 -0.04 0.15 0.11 -0.04 1.64 1.82 2wqqA1 LEU 65 HB3 0.16 -0.08 -0.02 -0.04 1.64 1.67 2wqqA1 LEU 65 HG -0.30 0.18 -0.04 -0.04 1.64 1.44 2wqqA1 LEU 65 HD13 -0.57 -0.03 -0.10 -0.04 0.93 0.20 2wqqA1 LEU 65 HD23 -0.04 -0.00 -0.03 -0.04 0.89 0.78 2wqqA1 ILE 66 H -0.08 0.53 -0.20 -0.55 8.25 7.95 2wqqA1 ILE 66 HA 0.00 0.27 0.61 -0.75 4.18 4.31 2wqqA1 ILE 66 HB -0.06 0.06 0.19 -0.04 1.89 2.04 2wqqA1 ILE 66 HG12 0.02 0.01 0.02 -0.04 1.49 1.51 2wqqA1 ILE 66 HG13 0.01 -0.03 -0.04 -0.04 1.21 1.11 2wqqA1 ILE 66 HG23 -0.02 -0.01 -0.12 -0.04 0.93 0.74 2wqqA1 ILE 66 HD13 -0.03 -0.02 -0.10 -0.04 0.88 0.69 2wqqA1 GLN 67 H -0.10 0.60 0.03 -0.55 8.47 8.46 2wqqA1 GLN 67 HA -0.05 -0.00 0.43 -0.75 4.36 3.98 2wqqA1 GLN 67 HB2 -0.06 -0.02 0.16 -0.04 2.15 2.19 2wqqA1 GLN 67 HB3 -0.11 0.07 0.23 -0.04 2.02 2.17 2wqqA1 GLN 67 HG2 -0.00 -0.08 -0.01 -0.04 2.40 2.27 2wqqA1 GLN 67 HG3 -0.05 0.03 -0.29 -0.04 2.39 2.04 2wqqA1 GLN 67 HE21 -0.02 -0.03 0.04 -0.04 6.97 6.92 2wqqA1 GLN 67 HE22 -0.02 -0.01 0.00 -0.04 7.69 7.63 2wqqA1 ASN 68 H -0.19 0.25 -0.65 -0.55 8.53 7.40 2wqqA1 ASN 68 HA -0.11 0.08 0.47 -0.75 4.76 4.45 2wqqA1 ASN 68 HB2 -0.54 -0.00 0.04 -0.04 2.88 2.33 2wqqA1 ASN 68 HB3 -0.35 -0.01 0.08 -0.04 2.79 2.47 2wqqA1 ASN 68 HD21 -0.03 0.03 0.04 -0.04 7.03 7.03 2wqqA1 ASN 68 HD22 -0.15 -0.06 0.00 -0.04 7.74 7.50 2wqqA1 GLN 69 H -0.07 0.36 -0.37 -0.55 8.47 7.85 2wqqA1 GLN 69 HA -0.04 0.08 0.33 -0.75 4.36 3.98 2wqqA1 GLN 69 HB2 -0.04 0.15 -0.10 -0.04 2.15 2.12 2wqqA1 GLN 69 HB3 -0.05 -0.08 0.21 -0.04 2.02 2.06 2wqqA1 GLN 69 HG2 -0.03 -0.02 0.02 -0.04 2.40 2.32 2wqqA1 GLN 69 HG3 -0.04 0.11 -0.17 -0.04 2.39 2.25 2wqqA1 GLN 69 HE21 -0.03 -0.06 0.00 -0.04 6.97 6.84 2wqqA1 GLN 69 HE22 -0.04 -0.00 0.02 -0.04 7.69 7.63 2wqqA1 GLU 70 H -0.03 0.45 0.04 -0.55 8.60 8.52 2wqqA1 GLU 70 HA -0.01 0.14 0.78 -0.75 4.29 4.44 2wqqA1 GLU 70 HB2 0.09 -0.02 0.13 -0.04 2.09 2.24 2wqqA1 GLU 70 HB3 0.09 -0.04 -0.02 -0.04 1.99 1.99 2wqqA1 GLU 70 HG2 0.04 0.04 0.01 -0.04 2.34 2.40 2wqqA1 GLU 70 HG3 -0.03 0.10 -0.13 -0.04 2.34 2.24 2wqqA1 TYR 71 H 0.14 0.27 0.06 -0.55 8.29 8.21 2wqqA1 TYR 71 HA 0.06 0.20 0.44 -0.75 4.56 4.50 2wqqA1 TYR 71 HB2 0.17 -0.13 -0.10 -0.04 3.06 2.96 2wqqA1 TYR 71 HB3 0.19 0.09 0.05 -0.04 2.98 3.27 2wqqA1 TYR 71 HD2 0.21 -0.02 -0.15 -0.04 7.15 7.15 2wqqA1 TYR 71 HE2 0.33 0.03 -0.07 -0.04 6.85 7.10 2wqqA1 GLU 72 H 0.18 0.77 0.38 -0.55 8.60 9.39 2wqqA1 GLU 72 HA 0.06 0.16 0.79 -0.75 4.29 4.55 2wqqA1 GLU 72 HB2 0.04 -0.04 0.00 -0.04 2.09 2.05 2wqqA1 GLU 72 HB3 0.03 -0.00 -0.02 -0.04 1.99 1.96 2wqqA1 GLU 72 HG2 0.01 0.04 0.05 -0.04 2.34 2.40 2wqqA1 GLU 72 HG3 0.00 0.03 -0.24 -0.04 2.34 2.08 2wqqA1 THR 73 H 0.04 0.32 0.14 -0.55 8.28 8.23 2wqqA1 THR 73 HA 0.03 0.38 0.60 -0.75 4.39 4.65 2wqqA1 THR 73 HB 0.02 0.01 -0.23 -0.04 4.32 4.08 2wqqA1 THR 73 HG23 0.03 -0.01 -0.29 -0.04 1.22 0.91 2wqqA1 GLU 74 H 0.02 0.34 0.16 -0.55 8.60 8.58 2wqqA1 GLU 74 HA 0.04 0.08 0.72 -0.75 4.29 4.38 2wqqA1 GLU 74 HB2 0.04 -0.05 0.16 -0.04 2.09 2.20 2wqqA1 GLU 74 HB3 0.03 0.18 0.34 -0.04 1.99 2.50 2wqqA1 GLU 74 HG2 0.04 0.00 -0.14 -0.04 2.34 2.21 2wqqA1 GLU 74 HG3 0.04 -0.02 0.08 -0.04 2.34 2.40 2wqqA1 LEU 75 H -0.03 0.54 0.28 -0.55 8.37 8.61 2wqqA1 LEU 75 HA 0.08 0.27 0.94 -0.75 4.35 4.89 2wqqA1 LEU 75 HB2 -0.20 -0.09 0.08 -0.04 1.64 1.39 2wqqA1 LEU 75 HB3 -0.11 -0.06 0.01 -0.04 1.64 1.45 2wqqA1 LEU 75 HG -0.03 0.02 -0.06 -0.04 1.64 1.53 2wqqA1 LEU 75 HD13 -0.17 -0.01 -0.09 -0.04 0.93 0.62 2wqqA1 LEU 75 HD23 -0.03 0.04 -0.10 -0.04 0.89 0.76 2wqqA1 ILE 76 H 0.16 0.31 0.18 -0.55 8.25 8.35 2wqqA1 ILE 76 HA -0.04 0.14 0.84 -0.75 4.18 4.37 2wqqA1 ILE 76 HB 0.30 0.02 0.18 -0.04 1.89 2.35 2wqqA1 ILE 76 HG12 0.09 0.00 -0.17 -0.04 1.49 1.36 2wqqA1 ILE 76 HG13 0.11 0.06 -0.49 -0.04 1.21 0.85 2wqqA1 ILE 76 HG23 0.40 -0.02 -0.15 -0.04 0.93 1.12 2wqqA1 ILE 76 HD13 0.16 0.01 -0.14 -0.04 0.88 0.87 2wqqA1 MET 77 H -0.20 0.71 0.35 -0.55 8.47 8.79 2wqqA1 MET 77 HA 0.04 0.25 0.82 -0.75 4.52 4.87 2wqqA1 MET 77 HB2 -1.12 -0.03 0.06 -0.04 2.15 1.02 2wqqA1 MET 77 HB3 -0.31 -0.07 -0.13 -0.04 2.03 1.48 2wqqA1 MET 77 HG2 -0.52 -0.06 -0.32 -0.04 2.63 1.69 2wqqA1 MET 77 HG3 -1.48 0.01 -0.18 -0.04 2.56 0.86 2wqqA1 MET 77 HE3 -0.51 0.03 -0.14 -0.04 2.10 1.43 2wqqA1 CYS 78 H -0.06 0.67 0.44 -0.55 8.50 9.00 2wqqA1 CYS 78 HA 0.23 0.33 0.98 -0.75 4.58 5.38 2wqqA1 CYS 78 HB2 -0.78 0.08 0.07 -0.04 2.97 2.30 2wqqA1 CYS 78 HB3 -0.64 -0.07 0.28 -0.04 2.97 2.50 2wqqA1 SER 79 H -0.01 0.64 0.13 -0.55 8.46 8.67 2wqqA1 SER 79 HA -0.36 0.06 0.62 -0.75 4.49 4.06 2wqqA1 SER 79 HB2 -1.27 0.03 0.07 -0.04 3.95 2.74 2wqqA1 SER 79 HB3 -1.04 0.03 -0.06 -0.04 3.93 2.82 2wqqA1 ASN 80 H -0.14 0.18 0.21 -0.55 8.53 8.23 2wqqA1 ASN 80 HA -0.21 0.23 0.79 -0.75 4.76 4.81 2wqqA1 ASN 80 HB2 -0.10 -0.12 0.12 -0.04 2.88 2.74 2wqqA1 ASN 80 HB3 -0.10 0.05 -0.03 -0.04 2.79 2.67 2wqqA1 ASN 80 HD21 -0.04 0.06 -0.07 -0.04 7.03 6.93 2wqqA1 ASN 80 HD22 -0.13 -0.05 -0.03 -0.04 7.74 7.49 2wqqA1 TYR 81 H -0.10 -0.01 0.13 -0.55 8.29 7.76 2wqqA1 TYR 81 HA -0.35 0.24 0.86 -0.75 4.56 4.55 2wqqA1 TYR 81 HB2 -0.13 -0.05 -0.13 -0.04 3.06 2.71 2wqqA1 TYR 81 HB3 -0.08 0.09 -0.01 -0.04 2.98 2.94 2wqqA1 TYR 81 HD2 -0.42 0.00 -0.10 -0.04 7.15 6.59 2wqqA1 TYR 81 HE2 -0.52 0.00 -0.09 -0.04 6.85 6.20 2wqqA1 ASN 82 H -0.26 -0.08 0.06 -0.55 8.53 7.71 2wqqA1 ASN 82 HA -0.16 -0.01 0.28 -0.75 4.76 4.12 2wqqA1 ASN 82 HB2 -0.91 0.15 -0.30 -0.04 2.88 1.78 2wqqA1 ASN 82 HB3 -0.15 0.04 0.24 -0.04 2.79 2.88 2wqqA1 ASN 82 HD21 0.10 0.02 -0.06 -0.04 7.03 7.06 2wqqA1 ASN 82 HD22 0.10 0.05 -0.03 -0.04 7.74 7.83 2wqqA1 GLN 83 H -0.09 0.10 -0.09 -0.55 8.47 7.85 2wqqA1 GLN 83 HA -0.02 0.22 0.70 -0.75 4.36 4.51 2wqqA1 GLN 83 HB2 -0.23 -0.11 0.00 -0.04 2.15 1.78 2wqqA1 GLN 83 HB3 -0.32 -0.03 -0.01 -0.04 2.02 1.62 2wqqA1 GLN 83 HG2 0.00 0.20 -0.57 -0.04 2.40 2.00 2wqqA1 GLN 83 HG3 -0.01 -0.00 -0.12 -0.04 2.39 2.21 2wqqA1 GLN 83 HE21 0.08 -0.03 0.06 -0.04 6.97 7.04 2wqqA1 GLN 83 HE22 0.04 0.40 0.17 -0.04 7.69 8.25 2wqqA1 ALA 84 H 0.02 0.24 0.09 -0.55 8.40 8.20 2wqqA1 ALA 84 HA -0.01 0.13 0.46 -0.75 4.34 4.17 2wqqA1 ALA 84 HB3 0.04 0.03 0.09 -0.04 1.41 1.53 2wqqA1 HIS 85 H 0.07 0.08 -0.20 -0.55 8.41 7.82 2wqqA1 HIS 85 HA -0.01 0.17 0.58 -0.75 4.63 4.62 2wqqA1 HIS 85 HB2 -0.03 0.06 0.11 -0.04 3.26 3.36 2wqqA1 HIS 85 HB3 -0.03 -0.00 0.06 -0.04 3.20 3.18 2wqqA1 HIS 85 HD2 -0.06 0.04 -0.16 -0.04 6.97 6.75 2wqqA1 HIS 85 HE1 -0.06 0.03 -0.03 -0.04 7.75 7.64 2wqqA1 LEU 86 H -0.28 0.26 -0.45 -0.55 8.37 7.35 2wqqA1 LEU 86 HA -0.09 0.26 0.90 -0.75 4.35 4.66 2wqqA1 LEU 86 HB2 -0.17 -0.02 0.02 -0.04 1.64 1.42 2wqqA1 LEU 86 HB3 -0.00 -0.05 0.04 -0.04 1.64 1.59 2wqqA1 LEU 86 HG -0.93 -0.06 -0.22 -0.04 1.64 0.39 2wqqA1 LEU 86 HD13 -0.22 -0.00 -0.09 -0.04 0.93 0.57 2wqqA1 LEU 86 HD23 -0.06 0.05 -0.10 -0.04 0.89 0.75 2wqqA1 GLU 87 H -0.05 0.40 0.01 -0.55 8.60 8.41 2wqqA1 GLU 87 HA -0.02 0.07 0.50 -0.75 4.29 4.09 2wqqA1 GLU 87 HB2 0.02 -0.04 0.10 -0.04 2.09 2.13 2wqqA1 GLU 87 HB3 0.02 0.10 -0.31 -0.04 1.99 1.76 2wqqA1 GLU 87 HG2 -0.00 0.10 -0.13 -0.04 2.34 2.26 2wqqA1 GLU 87 HG3 0.06 0.08 -0.23 -0.04 2.34 2.22 2wqqA1 ASN 88 H -0.02 0.13 0.11 -0.55 8.53 8.22 2wqqA1 ASN 88 HA 0.01 0.13 0.49 -0.75 4.76 4.64 2wqqA1 ASN 88 HB2 -0.02 0.10 0.10 -0.04 2.88 3.02 2wqqA1 ASN 88 HB3 0.04 -0.02 0.17 -0.04 2.79 2.94 2wqqA1 ASN 88 HD21 -0.04 0.16 -0.05 -0.04 7.03 7.06 2wqqA1 ASN 88 HD22 -0.02 0.08 -0.05 -0.04 7.74 7.71 2wqqA1 GLU 89 H 0.01 0.23 0.24 -0.55 8.60 8.54 2wqqA1 GLU 89 HA 0.02 0.04 0.30 -0.75 4.29 3.90 2wqqA1 GLU 89 HB2 0.01 0.02 0.09 -0.04 2.09 2.17 2wqqA1 GLU 89 HB3 0.01 0.04 0.21 -0.04 1.99 2.20 2wqqA1 GLU 89 HG2 0.00 0.02 -0.29 -0.04 2.34 2.03 2wqqA1 GLU 89 HG3 0.01 -0.00 -0.02 -0.04 2.34 2.28 2wqqA1 ASN 90 H 0.00 0.13 -0.05 -0.55 8.53 8.07 2wqqA1 ASN 90 HA -0.01 0.12 0.55 -0.75 4.76 4.66 2wqqA1 ASN 90 HB2 -0.04 0.03 0.12 -0.04 2.88 2.94 2wqqA1 ASN 90 HB3 -0.09 0.07 -0.17 -0.04 2.79 2.56 2wqqA1 ASN 90 HD21 -0.02 0.03 -0.00 -0.04 7.03 6.99 2wqqA1 ASN 90 HD22 -0.02 -0.03 0.03 -0.04 7.74 7.67 2wqqA1 PHE 91 H 0.11 0.11 -0.22 -0.55 8.34 7.80 2wqqA1 PHE 91 HA -0.12 0.08 0.41 -0.75 4.62 4.24 2wqqA1 PHE 91 HB2 -0.06 0.30 0.19 -0.04 3.15 3.54 2wqqA1 PHE 91 HB3 -0.02 0.07 0.14 -0.04 3.06 3.21 2wqqA1 PHE 91 HD2 0.18 0.04 -0.01 -0.04 7.28 7.44 2wqqA1 PHE 91 HE2 0.05 -0.06 -0.05 -0.04 7.38 7.29 2wqqA1 PHE 91 HZ -0.35 -0.04 -0.04 -0.04 7.32 6.84 2wqqA1 VAL 92 H 0.08 0.29 -0.34 -0.55 8.24 7.73 2wqqA1 VAL 92 HA -0.31 0.01 0.35 -0.75 4.13 3.42 2wqqA1 VAL 92 HB -0.00 0.12 0.11 -0.04 2.12 2.31 2wqqA1 VAL 92 HG13 -0.07 -0.01 -0.11 -0.04 0.97 0.74 2wqqA1 VAL 92 HG23 0.04 -0.02 -0.03 -0.04 0.95 0.90 2wqqA1 LYS 93 H -0.01 0.50 -0.06 -0.55 8.42 8.29 2wqqA1 LYS 93 HA 0.02 0.01 0.36 -0.75 4.32 3.95 2wqqA1 LYS 93 HB2 0.01 0.07 0.16 -0.04 1.87 2.07 2wqqA1 LYS 93 HB3 -0.00 0.06 0.18 -0.04 1.79 1.99 2wqqA1 LYS 93 HG2 0.03 0.01 -0.08 -0.04 1.46 1.37 2wqqA1 LYS 93 HG3 0.02 -0.03 0.04 -0.04 1.46 1.46 2wqqA1 LYS 93 HD2 0.01 -0.00 -0.02 -0.04 1.69 1.64 2wqqA1 LYS 93 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.59 2wqqA1 LYS 93 HE2 -0.00 -0.05 -0.01 -0.04 2.99 2.88 2wqqA1 LYS 93 HE3 0.01 0.05 -0.07 -0.04 2.99 2.94 2wqqA1 THR 94 H -0.03 0.57 -0.23 -0.55 8.28 8.04 2wqqA1 THR 94 HA 0.09 0.16 0.65 -0.75 4.39 4.53 2wqqA1 THR 94 HB 0.29 -0.06 0.11 -0.04 4.32 4.61 2wqqA1 THR 94 HG23 0.04 -0.00 -0.06 -0.04 1.22 1.16 2wqqA1 PHE 95 H 0.04 0.43 -0.52 -0.55 8.34 7.75 2wqqA1 PHE 95 HA -0.15 0.02 0.12 -0.75 4.62 3.85 2wqqA1 PHE 95 HB2 -0.51 0.11 0.20 -0.04 3.15 2.90 2wqqA1 PHE 95 HB3 -0.51 -0.02 0.11 -0.04 3.06 2.60 2wqqA1 PHE 95 HD2 -1.32 0.05 -0.19 -0.04 7.28 5.79 2wqqA1 PHE 95 HE2 -0.93 -0.02 -0.37 -0.04 7.38 6.02 2wqqA1 PHE 95 HZ -0.62 -0.00 -0.16 -0.04 7.32 6.49 2wqqA1 TYR 96 H 0.17 0.18 -0.15 -0.55 8.29 7.94 2wqqA1 TYR 96 HA 0.01 0.19 0.21 -0.75 4.56 4.22 2wqqA1 TYR 96 HB2 0.05 -0.00 0.03 -0.04 3.06 3.11 2wqqA1 TYR 96 HB3 0.02 0.06 0.07 -0.04 2.98 3.09 2wqqA1 TYR 96 HD2 0.06 0.10 0.06 -0.04 7.15 7.33 2wqqA1 TYR 96 HE2 -0.04 0.11 0.14 -0.04 6.85 7.02 2wqqA1 ASP 97 H 0.07 0.40 -0.31 -0.55 8.40 8.01 2wqqA1 ASP 97 HA -0.05 0.13 0.70 -0.75 4.63 4.66 2wqqA1 ASP 97 HB2 0.03 0.13 0.10 -0.04 2.71 2.93 2wqqA1 ASP 97 HB3 -0.15 -0.03 0.05 -0.04 2.70 2.53 2wqqA1 TYR 98 H -0.01 0.30 -0.13 -0.55 8.29 7.90 2wqqA1 TYR 98 HA -0.32 0.16 0.85 -0.75 4.56 4.50 2wqqA1 TYR 98 HB2 -0.39 0.05 0.01 -0.04 3.06 2.69 2wqqA1 TYR 98 HB3 -0.91 -0.07 -0.01 -0.04 2.98 1.95 2wqqA1 TYR 98 HD2 -0.06 0.08 -0.04 -0.04 7.15 7.09 2wqqA1 TYR 98 HE2 -0.02 -0.01 -0.07 -0.04 6.85 6.71 2wqqA1 PHE 99 H -0.29 0.41 -0.21 -0.55 8.34 7.70 2wqqA1 PHE 99 HA -0.35 0.15 0.78 -0.75 4.62 4.44 2wqqA1 PHE 99 HB2 -1.21 0.03 0.07 -0.04 3.15 2.00 2wqqA1 PHE 99 HB3 -0.46 -0.06 0.02 -0.04 3.06 2.52 2wqqA1 PHE 99 HD2 -1.34 0.06 -0.06 -0.04 7.28 5.91 2wqqA1 PHE 99 HE2 0.09 -0.02 -0.07 -0.04 7.38 7.34 2wqqA1 PHE 99 HZ 0.12 -0.08 -0.07 -0.04 7.32 7.25 2wqqA1 PRO 100 HA 0.09 0.24 0.39 -0.51 4.44 4.65 2wqqA1 PRO 100 HB2 0.05 -0.02 -0.03 -0.04 2.28 2.23 2wqqA1 PRO 100 HB3 0.03 0.06 0.12 -0.04 2.02 2.19 2wqqA1 PRO 100 HG2 -0.01 -0.01 -0.02 -0.04 2.03 1.95 2wqqA1 PRO 100 HG3 -0.06 0.14 -0.08 -0.04 2.03 1.99 2wqqA1 PRO 100 HD2 -0.01 0.07 -0.03 -0.04 3.68 3.68 2wqqA1 PRO 100 HD3 -0.16 0.10 -0.84 -0.04 3.65 2.71 2wqqA1 ASP 101 H 0.17 0.07 -0.21 -0.55 8.40 7.88 2wqqA1 ASP 101 HA 0.11 0.22 0.90 -0.75 4.63 5.12 2wqqA1 ASP 101 HB2 0.15 0.05 0.18 -0.04 2.71 3.04 2wqqA1 ASP 101 HB3 0.12 -0.01 0.06 -0.04 2.70 2.83 2wqqA1 ALA 102 H 0.15 0.40 -0.33 -0.55 8.40 8.08 2wqqA1 ALA 102 HA 0.32 0.16 0.91 -0.75 4.34 4.98 2wqqA1 ALA 102 HB3 0.36 -0.00 -0.03 -0.04 1.41 1.70 2wqqA1 HIS 103 H 0.38 0.67 0.44 -0.55 8.41 9.35 2wqqA1 HIS 103 HA 0.45 0.19 0.91 -0.75 4.63 5.43 2wqqA1 HIS 103 HB2 0.20 -0.03 -0.02 -0.04 3.26 3.38 2wqqA1 HIS 103 HB3 0.40 0.00 -0.09 -0.04 3.20 3.47 2wqqA1 HIS 103 HD2 0.32 -0.04 0.00 -0.04 6.97 7.20 2wqqA1 HIS 103 HE1 0.15 0.04 -0.09 -0.04 7.75 7.81 2wqqA1 LEU 104 H 0.08 0.24 0.15 -0.55 8.37 8.29 2wqqA1 LEU 104 HA -0.54 0.08 0.90 -0.75 4.35 4.04 2wqqA1 LEU 104 HB2 -0.04 0.06 0.21 -0.04 1.64 1.83 2wqqA1 LEU 104 HB3 -0.16 -0.14 0.08 -0.04 1.64 1.38 2wqqA1 LEU 104 HG -1.15 0.06 0.03 -0.04 1.64 0.53 2wqqA1 LEU 104 HD13 -0.11 0.06 0.05 -0.04 0.93 0.89 2wqqA1 LEU 104 HD23 -1.08 -0.00 0.05 -0.04 0.89 -0.18 2wqqA1 GLY 105 H -0.01 0.82 0.39 -0.55 8.43 9.08 2wqqA1 GLY 105 HA2 0.38 0.11 0.33 -0.51 4.01 4.31 2wqqA1 GLY 105 HA3 0.38 0.06 0.31 -0.51 4.01 4.25 2wqqA1 TYR 106 H 0.16 0.02 -0.26 -0.55 8.29 7.67 2wqqA1 TYR 106 HA 0.10 0.08 0.37 -0.75 4.56 4.36 2wqqA1 TYR 106 HB2 -0.06 -0.02 -0.24 -0.04 3.06 2.69 2wqqA1 TYR 106 HB3 -0.02 0.01 -0.14 -0.04 2.98 2.79 2wqqA1 TYR 106 HD2 -0.04 0.04 -0.11 -0.04 7.15 7.00 2wqqA1 TYR 106 HE2 0.20 0.03 -0.08 -0.04 6.85 6.96 2wqqA1 ASP 107 H 0.03 0.28 -0.32 -0.55 8.40 7.84 2wqqA1 ASP 107 HA -0.16 0.04 0.39 -0.75 4.63 4.15 2wqqA1 ASP 107 HB2 -0.44 0.14 0.08 -0.04 2.71 2.45 2wqqA1 ASP 107 HB3 -0.51 0.05 0.00 -0.04 2.70 2.21 2wqqA1 PHE 108 H 0.02 0.29 -0.44 -0.55 8.34 7.66 2wqqA1 PHE 108 HA -0.00 0.21 0.73 -0.75 4.62 4.81 2wqqA1 PHE 108 HB2 0.08 0.00 0.09 -0.04 3.15 3.28 2wqqA1 PHE 108 HB3 0.04 0.07 -0.01 -0.04 3.06 3.12 2wqqA1 PHE 108 HD2 0.04 0.03 -0.06 -0.04 7.28 7.24 2wqqA1 PHE 108 HE2 -0.02 -0.01 -0.10 -0.04 7.38 7.21 2wqqA1 PHE 108 HZ -0.18 0.02 -0.07 -0.04 7.32 7.05 2wqqA1 PHE 109 H 0.22 0.48 0.15 -0.55 8.34 8.64 2wqqA1 PHE 109 HA -0.07 0.05 0.25 -0.75 4.62 4.09 2wqqA1 PHE 109 HB2 -0.22 -0.01 -0.01 -0.04 3.15 2.87 2wqqA1 PHE 109 HB3 -0.06 -0.03 0.10 -0.04 3.06 3.02 2wqqA1 PHE 109 HD2 -0.30 0.02 -0.16 -0.04 7.28 6.80 2wqqA1 PHE 109 HE2 0.14 -0.02 -0.05 -0.04 7.38 7.41 2wqqA1 PHE 109 HZ -0.20 -0.01 -0.08 -0.04 7.32 6.99 2wqqA1 LYS 110 H -0.23 0.54 -0.27 -0.55 8.42 7.91 2wqqA1 LYS 110 HA -0.09 0.03 0.23 -0.75 4.32 3.74 2wqqA1 LYS 110 HB2 -0.24 -0.05 0.03 -0.04 1.87 1.56 2wqqA1 LYS 110 HB3 -1.15 -0.02 0.02 -0.04 1.79 0.60 2wqqA1 LYS 110 HG2 -0.27 0.17 -0.13 -0.04 1.46 1.20 2wqqA1 LYS 110 HG3 -0.14 0.02 -0.44 -0.04 1.46 0.86 2wqqA1 LYS 110 HD2 -0.07 -0.04 -0.08 -0.04 1.69 1.46 2wqqA1 LYS 110 HD3 -0.24 -0.08 -0.10 -0.04 1.68 1.22 2wqqA1 LYS 110 HE2 -0.14 0.04 0.02 -0.04 2.99 2.87 2wqqA1 LYS 110 HE3 -0.07 0.02 -0.03 -0.04 2.99 2.87 2wqqA1 GLN 111 H -0.07 0.39 -0.59 -0.55 8.47 7.65 2wqqA1 GLN 111 HA -0.02 0.03 0.56 -0.75 4.36 4.17 2wqqA1 GLN 111 HB2 -0.00 0.22 0.13 -0.04 2.15 2.46 2wqqA1 GLN 111 HB3 -0.00 -0.04 0.13 -0.04 2.02 2.07 2wqqA1 GLN 111 HG2 -0.02 -0.08 0.06 -0.04 2.40 2.32 2wqqA1 GLN 111 HG3 -0.06 0.07 0.05 -0.04 2.39 2.41 2wqqA1 GLN 111 HE21 0.12 -0.06 -0.00 -0.04 6.97 6.98 2wqqA1 GLN 111 HE22 -0.14 0.37 0.16 -0.04 7.69 8.04 2wqqA1 LEU 112 H -0.10 0.48 -0.40 -0.55 8.37 7.80 2wqqA1 LEU 112 HA 0.01 0.17 0.85 -0.75 4.35 4.62 2wqqA1 LEU 112 HB2 -0.14 -0.04 0.23 -0.04 1.64 1.65 2wqqA1 LEU 112 HB3 -0.21 -0.10 0.07 -0.04 1.64 1.36 2wqqA1 LEU 112 HG -0.25 0.13 0.01 -0.04 1.64 1.48 2wqqA1 LEU 112 HD13 -0.50 0.03 0.04 -0.04 0.93 0.45 2wqqA1 LEU 112 HD23 -0.52 0.03 -0.21 -0.04 0.89 0.15 2wqqA1 LYS 113 H 0.13 0.33 -0.03 -0.55 8.42 8.30 2wqqA1 LYS 113 HA 0.10 0.12 0.30 -0.75 4.32 4.09 2wqqA1 LYS 113 HB2 0.09 0.12 0.13 -0.04 1.87 2.17 2wqqA1 LYS 113 HB3 0.11 -0.03 0.08 -0.04 1.79 1.90 2wqqA1 LYS 113 HG2 0.08 -0.05 -0.01 -0.04 1.46 1.44 2wqqA1 LYS 113 HG3 0.07 0.06 0.04 -0.04 1.46 1.59 2wqqA1 LYS 113 HD2 0.05 -0.00 0.01 -0.04 1.69 1.71 2wqqA1 LYS 113 HD3 0.06 0.05 0.03 -0.04 1.68 1.78 2wqqA1 LYS 113 HE2 0.05 0.02 0.01 -0.04 2.99 3.04 2wqqA1 LYS 113 HE3 0.07 -0.04 -0.03 -0.04 2.99 2.95 2wqqA1 ASP 114 H 0.25 0.17 -0.04 -0.55 8.40 8.23 2wqqA1 ASP 114 HA 0.21 0.06 0.36 -0.75 4.63 4.50 2wqqA1 ASP 114 HB2 0.27 0.03 0.05 -0.04 2.71 3.01 2wqqA1 ASP 114 HB3 0.42 0.03 0.01 -0.04 2.70 3.11 2wqqA1 PHE 115 H 0.51 0.13 -0.35 -0.55 8.34 8.07 2wqqA1 PHE 115 HA -0.06 0.05 0.48 -0.75 4.62 4.33 2wqqA1 PHE 115 HB2 0.36 0.02 0.01 -0.04 3.15 3.50 2wqqA1 PHE 115 HB3 -0.09 0.14 0.02 -0.04 3.06 3.09 2wqqA1 PHE 115 HD2 -0.46 0.05 -0.10 -0.04 7.28 6.74 2wqqA1 PHE 115 HE2 0.07 -0.02 -0.04 -0.04 7.38 7.35 2wqqA1 PHE 115 HZ 0.23 -0.08 -0.09 -0.04 7.32 7.34 2wqqA1 ASN 116 H 0.11 0.73 -0.07 -0.55 8.53 8.76 2wqqA1 ASN 116 HA 0.26 -0.03 0.47 -0.75 4.76 4.70 2wqqA1 ASN 116 HB2 0.08 0.22 0.08 -0.04 2.88 3.21 2wqqA1 ASN 116 HB3 0.16 0.05 0.13 -0.04 2.79 3.09 2wqqA1 ASN 116 HD21 0.44 -0.03 -0.04 -0.04 7.03 7.35 2wqqA1 ASN 116 HD22 0.17 0.08 -0.02 -0.04 7.74 7.93 2wqqA1 ALA 117 H 0.14 0.64 -0.10 -0.55 8.40 8.54 2wqqA1 ALA 117 HA 0.13 -0.01 0.36 -0.75 4.34 4.06 2wqqA1 ALA 117 HB3 0.10 0.03 0.10 -0.04 1.41 1.59 2wqqA1 TYR 118 H 0.09 0.58 -0.11 -0.55 8.29 8.30 2wqqA1 TYR 118 HA 0.06 -0.01 0.36 -0.75 4.56 4.22 2wqqA1 TYR 118 HB2 -0.54 0.04 0.11 -0.04 3.06 2.63 2wqqA1 TYR 118 HB3 -0.63 0.04 0.21 -0.04 2.98 2.57 2wqqA1 TYR 118 HD2 -0.31 0.02 -0.10 -0.04 7.15 6.72 2wqqA1 TYR 118 HE2 -0.07 -0.02 -0.09 -0.04 6.85 6.62 2wqqA1 PHE 119 H -0.08 0.77 -0.07 -0.55 8.34 8.41 2wqqA1 PHE 119 HA -0.15 -0.01 0.41 -0.75 4.62 4.11 2wqqA1 PHE 119 HB2 -0.33 -0.06 0.07 -0.04 3.15 2.79 2wqqA1 PHE 119 HB3 -0.02 0.17 0.17 -0.04 3.06 3.34 2wqqA1 PHE 119 HD2 0.13 0.03 -0.10 -0.04 7.28 7.31 2wqqA1 PHE 119 HE2 -0.20 -0.10 -0.03 -0.04 7.38 7.01 2wqqA1 PHE 119 HZ -0.85 -0.02 -0.07 -0.04 7.32 6.34 2wqqA1 LYS 120 H 0.22 0.78 -0.06 -0.55 8.42 8.81 2wqqA1 LYS 120 HA -0.21 -0.04 0.40 -0.75 4.32 3.72 2wqqA1 LYS 120 HB2 0.14 0.08 0.13 -0.04 1.87 2.18 2wqqA1 LYS 120 HB3 0.08 -0.07 0.01 -0.04 1.79 1.78 2wqqA1 LYS 120 HG2 0.50 0.10 0.09 -0.04 1.46 2.11 2wqqA1 LYS 120 HG3 0.28 -0.03 -0.04 -0.04 1.46 1.62 2wqqA1 LYS 120 HD2 0.18 -0.02 0.01 -0.04 1.69 1.82 2wqqA1 LYS 120 HD3 0.26 -0.09 0.00 -0.04 1.68 1.82 2wqqA1 LYS 120 HE2 0.23 0.03 -0.03 -0.04 2.99 3.18 2wqqA1 LYS 120 HE3 0.54 -0.07 -0.01 -0.04 2.99 3.41 2wqqA1 PHE 121 H 0.07 0.59 -0.18 -0.55 8.34 8.27 2wqqA1 PHE 121 HA -0.23 0.01 0.40 -0.75 4.62 4.04 2wqqA1 PHE 121 HB2 -0.13 0.06 0.13 -0.04 3.15 3.16 2wqqA1 PHE 121 HB3 -0.26 0.10 0.15 -0.04 3.06 3.02 2wqqA1 PHE 121 HD2 -0.43 0.01 -0.03 -0.04 7.28 6.78 2wqqA1 PHE 121 HE2 -0.10 -0.01 -0.03 -0.04 7.38 7.20 2wqqA1 PHE 121 HZ -0.08 -0.00 -0.02 -0.04 7.32 7.17 2wqqA1 HIS 122 H -0.11 0.47 -0.09 -0.55 8.41 8.14 2wqqA1 HIS 122 HA -0.29 0.04 0.38 -0.75 4.63 4.00 2wqqA1 HIS 122 HB2 -0.36 0.14 0.13 -0.04 3.26 3.14 2wqqA1 HIS 122 HB3 -0.11 -0.08 0.02 -0.04 3.20 3.00 2wqqA1 HIS 122 HD2 0.06 -0.03 -0.02 -0.04 6.97 6.93 2wqqA1 HIS 122 HE1 -0.18 -0.02 0.01 -0.04 7.75 7.51 2wqqA1 GLU 123 H -0.48 0.59 -0.07 -0.55 8.60 8.10 2wqqA1 GLU 123 HA -0.25 -0.00 0.65 -0.75 4.29 3.93 2wqqA1 GLU 123 HB2 -1.10 0.11 0.15 -0.04 2.09 1.22 2wqqA1 GLU 123 HB3 -0.56 0.03 0.09 -0.04 1.99 1.51 2wqqA1 GLU 123 HG2 -0.18 -0.01 -0.17 -0.04 2.34 1.94 2wqqA1 GLU 123 HG3 -0.25 -0.09 -0.07 -0.04 2.34 1.89 2wqqA1 ILE 124 H -0.35 0.62 -0.06 -0.55 8.25 7.90 2wqqA1 ILE 124 HA -0.26 0.05 0.32 -0.75 4.18 3.54 2wqqA1 ILE 124 HB -0.15 -0.00 0.13 -0.04 1.89 1.82 2wqqA1 ILE 124 HG12 -0.26 0.03 0.05 -0.04 1.49 1.27 2wqqA1 ILE 124 HG13 -0.37 -0.05 0.07 -0.04 1.21 0.82 2wqqA1 ILE 124 HG23 -0.27 0.03 -0.01 -0.04 0.93 0.65 2wqqA1 ILE 124 HD13 -0.10 -0.02 0.01 -0.04 0.88 0.73 2wqqA1 GLN 125 H -0.66 0.32 -0.23 -0.55 8.47 7.35 2wqqA1 GLN 125 HA -0.57 0.12 0.61 -0.75 4.36 3.78 2wqqA1 GLN 125 HB2 -2.05 0.07 0.13 -0.04 2.15 0.25 2wqqA1 GLN 125 HB3 -1.69 -0.06 0.01 -0.04 2.02 0.23 2wqqA1 GLN 125 HG2 -0.98 0.05 0.11 -0.04 2.40 1.54 2wqqA1 GLN 125 HG3 -2.00 -0.08 0.03 -0.04 2.39 0.30 2wqqA1 GLN 125 HE21 -0.16 -0.03 -0.03 -0.04 6.97 6.71 2wqqA1 GLN 125 HE22 -0.21 -0.02 -0.02 -0.04 7.69 7.40 2wqqA1 PHE 126 H -0.44 0.23 -0.06 -0.55 8.34 7.51 2wqqA1 PHE 126 HA -0.14 0.17 0.81 -0.75 4.62 4.70 2wqqA1 PHE 126 HB2 -0.12 0.05 0.06 -0.04 3.15 3.10 2wqqA1 PHE 126 HB3 -0.09 -0.03 0.08 -0.04 3.06 2.98 2wqqA1 PHE 126 HD2 -0.17 0.04 -0.05 -0.04 7.28 7.05 2wqqA1 PHE 126 HE2 -0.28 -0.01 -0.07 -0.04 7.38 6.98 2wqqA1 PHE 126 HZ -0.13 -0.02 -0.05 -0.04 7.32 7.08 2wqqA1 ASN 127 H -0.17 0.14 -0.03 -0.55 8.53 7.92 2wqqA1 ASN 127 HA -0.11 0.14 0.36 -0.75 4.76 4.40 2wqqA1 ASN 127 HB2 -0.08 -0.04 -0.30 -0.04 2.88 2.43 2wqqA1 ASN 127 HB3 -0.04 0.21 0.08 -0.04 2.79 3.00 2wqqA1 ASN 127 HD21 -0.06 -0.04 0.07 -0.04 7.03 6.95 2wqqA1 ASN 127 HD22 -0.05 0.02 0.08 -0.04 7.74 7.75 2wqqA1 GLN 128 H -0.05 0.41 -0.05 -0.55 8.47 8.22 2wqqA1 GLN 128 HA 0.00 0.23 0.75 -0.75 4.36 4.59 2wqqA1 GLN 128 HB2 0.03 -0.03 -0.13 -0.04 2.15 1.98 2wqqA1 GLN 128 HB3 0.02 -0.09 -0.12 -0.04 2.02 1.79 2wqqA1 GLN 128 HG2 0.03 -0.04 -0.06 -0.04 2.40 2.29 2wqqA1 GLN 128 HG3 0.08 0.13 -0.20 -0.04 2.39 2.35 2wqqA1 GLN 128 HE21 -0.02 -0.03 -0.04 -0.04 6.97 6.84 2wqqA1 GLN 128 HE22 -0.03 0.07 -0.05 -0.04 7.69 7.64 2wqqA1 ARG 129 H 0.02 0.54 0.07 -0.55 8.46 8.54 2wqqA1 ARG 129 HA 0.15 0.13 0.83 -0.75 4.34 4.70 2wqqA1 ARG 129 HB2 -0.03 -0.08 -0.16 -0.04 1.90 1.59 2wqqA1 ARG 129 HB3 0.17 0.00 -0.06 -0.04 1.80 1.87 2wqqA1 ARG 129 HG2 -0.05 0.09 -0.32 -0.04 1.67 1.35 2wqqA1 ARG 129 HG3 -0.10 -0.01 -0.06 -0.04 1.67 1.46 2wqqA1 ARG 129 HD2 0.03 -0.00 -0.07 -0.04 3.22 3.13 2wqqA1 ARG 129 HD3 -0.03 0.04 -0.12 -0.04 3.22 3.08 2wqqA1 ILE 130 H 0.49 0.16 0.05 -0.55 8.25 8.40 2wqqA1 ILE 130 HA 0.31 0.10 0.70 -0.75 4.18 4.54 2wqqA1 ILE 130 HB 0.35 -0.08 0.02 -0.04 1.89 2.14 2wqqA1 ILE 130 HG12 0.49 0.01 0.02 -0.04 1.49 1.98 2wqqA1 ILE 130 HG13 0.42 -0.03 -0.31 -0.04 1.21 1.25 2wqqA1 ILE 130 HG23 0.47 0.04 -0.12 -0.04 0.93 1.29 2wqqA1 ILE 130 HD13 0.52 0.00 -0.18 -0.04 0.88 1.19 2wqqA1 THR 131 H 0.21 0.07 0.13 -0.55 8.28 8.14 2wqqA1 THR 131 HA 0.09 0.27 0.70 -0.75 4.39 4.70 2wqqA1 THR 131 HB 0.04 -0.10 0.17 -0.04 4.32 4.39 2wqqA1 THR 131 HG23 -0.09 0.05 0.01 -0.04 1.22 1.14 2wqqA1 SER 132 H 0.09 0.20 0.13 -0.55 8.46 8.33 2wqqA1 SER 132 HA 0.12 0.13 0.28 -0.75 4.49 4.26 2wqqA1 SER 132 HB2 0.07 -0.03 0.07 -0.04 3.95 4.02 2wqqA1 SER 132 HB3 0.02 0.07 -0.06 -0.04 3.93 3.92 2wqqA1 GLY 133 H 0.04 0.03 -0.20 -0.55 8.43 7.75 2wqqA1 GLY 133 HA2 -0.02 0.15 0.29 -0.51 4.01 3.91 2wqqA1 GLY 133 HA3 -0.01 0.01 0.19 -0.51 4.01 3.69 2wqqA1 VAL 134 H 0.10 0.06 -0.34 -0.55 8.24 7.51 2wqqA1 VAL 134 HA 0.04 0.11 0.34 -0.75 4.13 3.87 2wqqA1 VAL 134 HB 0.25 0.10 -0.00 -0.04 2.12 2.43 2wqqA1 VAL 134 HG13 0.20 0.02 -0.13 -0.04 0.97 1.02 2wqqA1 VAL 134 HG23 0.14 -0.03 0.03 -0.04 0.95 1.05 2wqqA1 TYR 135 H 0.25 0.30 -0.18 -0.55 8.29 8.12 2wqqA1 TYR 135 HA 0.28 0.08 0.40 -0.75 4.56 4.57 2wqqA1 TYR 135 HB2 0.13 0.04 -0.06 -0.04 3.06 3.12 2wqqA1 TYR 135 HB3 0.01 -0.00 0.04 -0.04 2.98 2.98 2wqqA1 TYR 135 HD2 -0.10 0.04 -0.29 -0.04 7.15 6.75 2wqqA1 TYR 135 HE2 -0.63 0.08 -0.17 -0.04 6.85 6.09 2wqqA1 MET 136 H 0.00 0.76 -0.20 -0.55 8.47 8.47 2wqqA1 MET 136 HA -0.44 -0.01 0.30 -0.75 4.52 3.62 2wqqA1 MET 136 HB2 -0.15 0.15 0.02 -0.04 2.15 2.14 2wqqA1 MET 136 HB3 -0.15 -0.01 -0.10 -0.04 2.03 1.73 2wqqA1 MET 136 HG2 -2.01 -0.06 -0.11 -0.04 2.63 0.41 2wqqA1 MET 136 HG3 -0.37 0.13 -0.09 -0.04 2.56 2.20 2wqqA1 MET 136 HE3 -0.04 0.01 -0.37 -0.04 2.10 1.65 2wqqA1 CYS 137 H -0.04 0.30 -0.40 -0.55 8.50 7.81 2wqqA1 CYS 137 HA -0.10 0.05 0.35 -0.75 4.58 4.13 2wqqA1 CYS 137 HB2 -0.08 0.16 0.12 -0.04 2.97 3.13 2wqqA1 CYS 137 HB3 -0.13 0.02 -0.12 -0.04 2.97 2.70 2wqqA1 ALA 138 H -0.12 0.43 -0.18 -0.55 8.40 7.98 2wqqA1 ALA 138 HA -0.32 0.06 0.35 -0.75 4.34 3.68 2wqqA1 ALA 138 HB3 -0.34 0.03 0.05 -0.04 1.41 1.10 2wqqA1 VAL 139 H -0.00 0.39 -0.34 -0.55 8.24 7.74 2wqqA1 VAL 139 HA 0.11 0.04 0.27 -0.75 4.13 3.80 2wqqA1 VAL 139 HB 0.28 0.08 0.05 -0.04 2.12 2.50 2wqqA1 VAL 139 HG13 0.23 -0.01 -0.17 -0.04 0.97 0.98 2wqqA1 VAL 139 HG23 0.28 -0.00 -0.05 -0.04 0.95 1.13 2wqqA1 ALA 140 H 0.09 0.49 -0.30 -0.55 8.40 8.14 2wqqA1 ALA 140 HA 0.27 0.00 0.27 -0.75 4.34 4.13 2wqqA1 ALA 140 HB3 -0.17 0.03 0.00 -0.04 1.41 1.24 2wqqA1 ILE 141 H -0.06 0.47 -0.22 -0.55 8.25 7.90 2wqqA1 ILE 141 HA -0.01 0.24 0.41 -0.75 4.18 4.07 2wqqA1 ILE 141 HB -0.24 0.02 0.09 -0.04 1.89 1.72 2wqqA1 ILE 141 HG12 -0.07 0.08 -0.09 -0.04 1.49 1.37 2wqqA1 ILE 141 HG13 -0.11 0.19 -0.00 -0.04 1.21 1.24 2wqqA1 ILE 141 HG23 -0.22 0.01 -0.10 -0.04 0.93 0.58 2wqqA1 ILE 141 HD13 -0.14 -0.04 -0.17 -0.04 0.88 0.49 2wqqA1 ALA 142 H -0.05 0.39 -0.37 -0.55 8.40 7.82 2wqqA1 ALA 142 HA -0.05 0.03 0.33 -0.75 4.34 3.89 2wqqA1 ALA 142 HB3 0.05 -0.01 0.05 -0.04 1.41 1.47 2wqqA1 LEU 143 H 0.09 0.32 -0.43 -0.55 8.37 7.80 2wqqA1 LEU 143 HA 0.02 0.08 0.67 -0.75 4.35 4.36 2wqqA1 LEU 143 HB2 0.27 0.05 0.04 -0.04 1.64 1.95 2wqqA1 LEU 143 HB3 0.02 -0.05 0.10 -0.04 1.64 1.66 2wqqA1 LEU 143 HG -0.08 0.16 -0.06 -0.04 1.64 1.61 2wqqA1 LEU 143 HD13 0.07 -0.05 -0.13 -0.04 0.93 0.78 2wqqA1 LEU 143 HD23 -0.43 -0.01 -0.06 -0.04 0.89 0.35 2wqqA1 GLY 144 H 0.01 0.46 -0.47 -0.55 8.43 7.89 2wqqA1 GLY 144 HA2 -0.02 0.06 0.25 -0.51 4.01 3.79 2wqqA1 GLY 144 HA3 -0.07 0.02 0.47 -0.51 4.01 3.92 2wqqA1 TYR 145 H 0.15 0.40 -0.03 -0.55 8.29 8.26 2wqqA1 TYR 145 HA -0.01 0.23 0.72 -0.75 4.56 4.74 2wqqA1 TYR 145 HB2 -0.07 -0.08 -0.17 -0.04 3.06 2.70 2wqqA1 TYR 145 HB3 -0.05 -0.07 -0.08 -0.04 2.98 2.74 2wqqA1 TYR 145 HD2 -0.02 0.16 -0.20 -0.04 7.15 7.05 2wqqA1 TYR 145 HE2 0.06 -0.03 -0.14 -0.04 6.85 6.70 2wqqA1 LYS 146 H 0.11 0.17 0.23 -0.55 8.42 8.37 2wqqA1 LYS 146 HA 0.02 0.24 0.85 -0.75 4.32 4.67 2wqqA1 LYS 146 HB2 0.04 -0.02 0.07 -0.04 1.87 1.91 2wqqA1 LYS 146 HB3 0.01 -0.01 0.11 -0.04 1.79 1.86 2wqqA1 LYS 146 HG2 0.01 0.14 -0.06 -0.04 1.46 1.51 2wqqA1 LYS 146 HG3 0.01 -0.05 0.01 -0.04 1.46 1.39 2wqqA1 LYS 146 HD2 0.01 0.05 0.01 -0.04 1.69 1.72 2wqqA1 LYS 146 HD3 0.01 0.10 -0.40 -0.04 1.68 1.34 2wqqA1 LYS 146 HE2 -0.01 0.04 -0.02 -0.04 2.99 2.96 2wqqA1 LYS 146 HE3 0.00 -0.07 0.00 -0.04 2.99 2.89 2wqqA1 GLU 147 H 0.11 0.14 0.18 -0.55 8.60 8.48 2wqqA1 GLU 147 HA -0.09 0.23 1.03 -0.75 4.29 4.70 2wqqA1 GLU 147 HB2 0.23 -0.05 0.16 -0.04 2.09 2.39 2wqqA1 GLU 147 HB3 0.14 0.01 -0.02 -0.04 1.99 2.09 2wqqA1 GLU 147 HG2 0.04 0.07 -0.03 -0.04 2.34 2.38 2wqqA1 GLU 147 HG3 0.08 -0.02 -0.23 -0.04 2.34 2.13 2wqqA1 ILE 148 H -0.22 0.87 0.31 -0.55 8.25 8.65 2wqqA1 ILE 148 HA -0.01 0.29 1.18 -0.75 4.18 4.87 2wqqA1 ILE 148 HB -0.14 0.04 0.10 -0.04 1.89 1.84 2wqqA1 ILE 148 HG12 -0.17 -0.06 -0.14 -0.04 1.49 1.08 2wqqA1 ILE 148 HG13 -0.10 0.07 -0.41 -0.04 1.21 0.72 2wqqA1 ILE 148 HG23 -0.12 -0.04 -0.23 -0.04 0.93 0.50 2wqqA1 ILE 148 HD13 -0.08 0.01 -0.29 -0.04 0.88 0.48 2wqqA1 TYR 149 H 0.21 0.87 0.46 -0.55 8.29 9.27 2wqqA1 TYR 149 HA 0.03 0.17 0.98 -0.75 4.56 4.98 2wqqA1 TYR 149 HB2 -0.15 -0.04 0.13 -0.04 3.06 2.96 2wqqA1 TYR 149 HB3 -0.10 -0.01 -0.08 -0.04 2.98 2.75 2wqqA1 TYR 149 HD2 -0.07 0.10 -0.10 -0.04 7.15 7.04 2wqqA1 TYR 149 HE2 -0.15 0.03 -0.08 -0.04 6.85 6.61 2wqqA1 LEU 150 H 0.01 0.75 0.41 -0.55 8.37 8.99 2wqqA1 LEU 150 HA -0.04 0.24 0.75 -0.75 4.35 4.54 2wqqA1 LEU 150 HB2 -0.02 0.03 0.22 -0.04 1.64 1.82 2wqqA1 LEU 150 HB3 -0.04 -0.12 0.02 -0.04 1.64 1.46 2wqqA1 LEU 150 HG -0.06 0.11 -0.07 -0.04 1.64 1.58 2wqqA1 LEU 150 HD13 -0.02 -0.02 -0.08 -0.04 0.93 0.77 2wqqA1 LEU 150 HD23 -0.06 -0.01 -0.13 -0.04 0.89 0.65 2wqqA1 SER 151 H -0.06 0.70 0.45 -0.55 8.46 9.00 2wqqA1 SER 151 HA -0.09 0.01 0.57 -0.75 4.49 4.24 2wqqA1 SER 151 HB2 -0.10 0.00 -0.04 -0.04 3.95 3.78 2wqqA1 SER 151 HB3 -0.11 0.08 -0.10 -0.04 3.93 3.76 2wqqA1 GLY 152 H -0.12 0.19 -0.10 -0.55 8.43 7.86 2wqqA1 GLY 152 HA2 -0.14 -0.04 0.09 -0.51 4.01 3.41 2wqqA1 GLY 152 HA3 -0.08 0.45 0.17 -0.51 4.01 4.04 2wqqA1 ILE 153 H -0.17 0.18 -0.42 -0.55 8.25 7.30 2wqqA1 ILE 153 HA -0.32 0.06 0.94 -0.75 4.18 4.11 2wqqA1 ILE 153 HB -0.19 0.07 -0.00 -0.04 1.89 1.73 2wqqA1 ILE 153 HG12 -0.12 -0.11 -0.04 -0.04 1.49 1.18 2wqqA1 ILE 153 HG13 -0.12 0.04 -0.32 -0.04 1.21 0.77 2wqqA1 ILE 153 HG23 -0.37 -0.00 -0.14 -0.04 0.93 0.39 2wqqA1 ILE 153 HD13 -0.06 0.03 -0.10 -0.04 0.88 0.71 2wqqA1 ASP 154 H -0.56 0.03 0.14 -0.55 8.40 7.46 2wqqA1 ASP 154 HA -0.55 0.19 0.81 -0.75 4.63 4.32 2wqqA1 ASP 154 HB2 -0.34 -0.00 -0.10 -0.04 2.71 2.23 2wqqA1 ASP 154 HB3 -0.19 0.17 0.03 -0.04 2.70 2.67 2wqqA1 PHE 155 H -0.71 -0.04 0.07 -0.55 8.34 7.11 2wqqA1 PHE 155 HA 0.07 -0.00 0.28 -0.75 4.62 4.21 2wqqA1 PHE 155 HB2 0.03 0.17 0.17 -0.04 3.15 3.49 2wqqA1 PHE 155 HB3 0.06 -0.06 0.05 -0.04 3.06 3.07 2wqqA1 PHE 155 HD2 0.01 0.11 -0.16 -0.04 7.28 7.20 2wqqA1 PHE 155 HE2 0.03 0.02 -0.25 -0.04 7.38 7.14 2wqqA1 PHE 155 HZ -0.00 0.07 -0.14 -0.04 7.32 7.21 2wqqA1 TYR 156 H -0.46 -0.10 -0.35 -0.55 8.29 6.83 2wqqA1 TYR 156 HA -0.14 0.06 0.21 -0.75 4.56 3.94 2wqqA1 TYR 156 HB2 0.01 0.12 -0.34 -0.04 3.06 2.81 2wqqA1 TYR 156 HB3 -0.05 0.11 -0.01 -0.04 2.98 2.99 2wqqA1 TYR 156 HD2 -0.09 0.03 -0.12 -0.04 7.15 6.94 2wqqA1 TYR 156 HE2 -0.08 -0.01 -0.01 -0.04 6.85 6.72 2wqqA1 TYR 162 HA -0.34 -0.11 0.27 -0.75 4.56 3.63 2wqqA1 TYR 162 HB2 -0.42 0.16 0.12 -0.04 3.06 2.87 2wqqA1 TYR 162 HB3 -1.34 0.03 0.11 -0.04 2.98 1.74 2wqqA1 TYR 162 HD2 -0.09 0.04 0.03 -0.04 7.15 7.09 2wqqA1 TYR 162 HE2 0.23 -0.03 0.01 -0.04 6.85 7.02 2wqqA1 ALA 163 H -0.48 0.61 0.06 -0.55 8.40 8.04 2wqqA1 ALA 163 HA -0.12 0.06 0.46 -0.75 4.34 3.99 2wqqA1 ALA 163 HB3 -0.08 0.04 0.01 -0.04 1.41 1.33 2wqqA1 PHE 164 H -0.26 0.31 -0.95 -0.55 8.34 6.88 2wqqA1 PHE 164 HA 0.12 0.07 0.53 -0.75 4.62 4.59 2wqqA1 PHE 164 HB2 0.16 0.13 -0.12 -0.04 3.15 3.28 2wqqA1 PHE 164 HB3 0.17 0.08 -0.25 -0.04 3.06 3.01 2wqqA1 PHE 164 HD2 0.18 0.03 -0.59 -0.04 7.28 6.86 2wqqA1 PHE 164 HE2 -0.15 -0.05 -0.08 -0.04 7.38 7.06 2wqqA1 PHE 164 HZ -0.19 -0.17 -0.10 -0.04 7.32 6.82 2wqqA1 ASP 165 H 0.26 0.19 0.09 -0.55 8.40 8.39 2wqqA1 ASP 165 HA 0.18 0.07 0.69 -0.75 4.63 4.81 2wqqA1 ASP 165 HB2 0.10 0.02 0.13 -0.04 2.71 2.93 2wqqA1 ASP 165 HB3 0.07 0.05 0.17 -0.04 2.70 2.95 2wqqA1 THR 166 H 0.24 0.27 0.22 -0.55 8.28 8.46 2wqqA1 THR 166 HA 0.52 0.14 0.59 -0.75 4.39 4.89 2wqqA1 THR 166 HB -0.04 0.09 0.10 -0.04 4.32 4.42 2wqqA1 THR 166 HG23 0.15 -0.00 -0.05 -0.04 1.22 1.28 2wqqA1 LYS 167 H 0.12 0.06 -0.15 -0.55 8.42 7.89 2wqqA1 LYS 167 HA 0.08 0.11 0.33 -0.75 4.32 4.08 2wqqA1 LYS 167 HB2 0.08 -0.04 0.15 -0.04 1.87 2.02 2wqqA1 LYS 167 HB3 0.06 -0.00 0.19 -0.04 1.79 1.99 2wqqA1 LYS 167 HG2 0.09 0.02 0.05 -0.04 1.46 1.57 2wqqA1 LYS 167 HG3 0.13 0.13 0.05 -0.04 1.46 1.73 2wqqA1 LYS 167 HD2 0.16 -0.08 0.05 -0.04 1.69 1.77 2wqqA1 LYS 167 HD3 0.10 -0.04 0.06 -0.04 1.68 1.76 2wqqA1 LYS 167 HE2 0.10 0.15 0.05 -0.04 2.99 3.25 2wqqA1 LYS 167 HE3 0.15 0.00 -0.00 -0.04 2.99 3.10 2wqqA1 GLN 168 H 0.02 0.63 0.35 -0.55 8.47 8.93 2wqqA1 GLN 168 HA -0.05 0.17 0.83 -0.75 4.36 4.55 2wqqA1 GLN 168 HB2 -0.09 -0.13 0.18 -0.04 2.15 2.07 2wqqA1 GLN 168 HB3 -0.17 -0.10 0.09 -0.04 2.02 1.81 2wqqA1 GLN 168 HG2 -0.18 -0.01 -0.31 -0.04 2.40 1.86 2wqqA1 GLN 168 HG3 -0.76 0.45 0.16 -0.04 2.39 2.20 2wqqA1 GLN 168 HE21 -0.10 -0.06 -0.08 -0.04 6.97 6.69 2wqqA1 GLN 168 HE22 -0.09 0.21 -0.21 -0.04 7.69 7.56 2wqqA1 LYS 169 H -0.04 0.22 0.16 -0.55 8.42 8.21 2wqqA1 LYS 169 HA 0.01 0.10 0.25 -0.75 4.32 3.93 2wqqA1 LYS 169 HB2 -0.02 0.07 0.15 -0.04 1.87 2.04 2wqqA1 LYS 169 HB3 -0.02 -0.06 0.15 -0.04 1.79 1.81 2wqqA1 LYS 169 HG2 0.00 -0.01 -0.26 -0.04 1.46 1.15 2wqqA1 LYS 169 HG3 -0.00 0.03 -0.00 -0.04 1.46 1.45 2wqqA1 LYS 169 HD2 -0.01 0.03 0.01 -0.04 1.69 1.67 2wqqA1 LYS 169 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.60 2wqqA1 LYS 169 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 2wqqA1 LYS 169 HE3 -0.00 -0.01 -0.04 -0.04 2.99 2.90 2wqqA1 ASN 170 H -0.01 0.10 -0.08 -0.55 8.53 8.00 2wqqA1 ASN 170 HA 0.02 0.10 0.41 -0.75 4.76 4.54 2wqqA1 ASN 170 HB2 0.02 -0.03 0.13 -0.04 2.88 2.96 2wqqA1 ASN 170 HB3 0.04 0.02 -0.06 -0.04 2.79 2.74 2wqqA1 ASN 170 HD21 -0.00 -0.03 0.03 -0.04 7.03 6.99 2wqqA1 ASN 170 HD22 0.01 0.44 0.16 -0.04 7.74 8.31 2wqqA1 LEU 171 H 0.04 0.11 -0.07 -0.55 8.37 7.90 2wqqA1 LEU 171 HA 0.04 0.01 0.41 -0.75 4.35 4.06 2wqqA1 LEU 171 HB2 0.08 -0.13 0.15 -0.04 1.64 1.70 2wqqA1 LEU 171 HB3 -0.00 0.18 0.17 -0.04 1.64 1.95 2wqqA1 LEU 171 HG -0.34 0.08 -0.13 -0.04 1.64 1.21 2wqqA1 LEU 171 HD13 -0.09 -0.04 0.06 -0.04 0.93 0.82 2wqqA1 LEU 171 HD23 -0.72 0.04 0.06 -0.04 0.89 0.23 2wqqA1 LEU 172 H 0.04 0.49 -0.23 -0.55 8.37 8.12 2wqqA1 LEU 172 HA 0.14 0.09 0.27 -0.75 4.35 4.10 2wqqA1 LEU 172 HB2 0.05 0.09 -0.03 -0.04 1.64 1.70 2wqqA1 LEU 172 HB3 0.07 -0.01 -0.15 -0.04 1.64 1.51 2wqqA1 LEU 172 HG 0.05 0.10 -0.18 -0.04 1.64 1.58 2wqqA1 LEU 172 HD13 0.05 -0.02 -0.27 -0.04 0.93 0.65 2wqqA1 LEU 172 HD23 0.15 -0.01 -0.19 -0.04 0.89 0.80 2wqqA1 LYS 173 H 0.04 0.50 -0.12 -0.55 8.42 8.29 2wqqA1 LYS 173 HA 0.04 0.02 0.45 -0.75 4.32 4.07 2wqqA1 LYS 173 HB2 0.02 0.01 0.12 -0.04 1.87 1.97 2wqqA1 LYS 173 HB3 0.03 0.12 0.17 -0.04 1.79 2.08 2wqqA1 LYS 173 HG2 0.01 0.02 -0.13 -0.04 1.46 1.32 2wqqA1 LYS 173 HG3 0.01 -0.04 0.01 -0.04 1.46 1.39 2wqqA1 LYS 173 HD2 0.00 -0.04 -0.03 -0.04 1.69 1.58 2wqqA1 LYS 173 HD3 0.02 0.01 -0.03 -0.04 1.68 1.65 2wqqA1 LYS 173 HE2 -0.03 -0.03 -0.05 -0.04 2.99 2.83 2wqqA1 LYS 173 HE3 -0.02 0.02 -0.12 -0.04 2.99 2.83 2wqqA1 LEU 174 H 0.06 0.45 -0.16 -0.55 8.37 8.18 2wqqA1 LEU 174 HA 0.06 0.05 0.43 -0.75 4.35 4.13 2wqqA1 LEU 174 HB2 0.08 -0.00 0.11 -0.04 1.64 1.79 2wqqA1 LEU 174 HB3 0.09 -0.07 -0.04 -0.04 1.64 1.58 2wqqA1 LEU 174 HG 0.07 0.08 -0.01 -0.04 1.64 1.74 2wqqA1 LEU 174 HD13 0.09 -0.04 -0.10 -0.04 0.93 0.83 2wqqA1 LEU 174 HD23 0.12 -0.00 -0.00 -0.04 0.89 0.96 2wqqA1 ALA 175 H 0.14 0.72 -0.12 -0.55 8.40 8.60 2wqqA1 ALA 175 HA 0.11 0.17 0.83 -0.75 4.34 4.69 2wqqA1 ALA 175 HB3 0.28 -0.03 0.09 -0.04 1.41 1.71 2wqqA1 PRO 176 HA 0.10 0.23 0.35 -0.51 4.44 4.60 2wqqA1 PRO 176 HB2 0.03 -0.04 -0.04 -0.04 2.28 2.19 2wqqA1 PRO 176 HB3 0.04 0.02 0.09 -0.04 2.02 2.12 2wqqA1 PRO 176 HG2 0.03 -0.02 0.03 -0.04 2.03 2.03 2wqqA1 PRO 176 HG3 0.04 0.21 0.02 -0.04 2.03 2.27 2wqqA1 PRO 176 HD2 0.05 -0.00 0.11 -0.04 3.68 3.79 2wqqA1 PRO 176 HD3 0.07 0.34 -0.32 -0.04 3.65 3.69 2wqqA1 ASN 177 H 0.03 0.08 -0.52 -0.55 8.53 7.57 2wqqA1 ASN 177 HA -0.01 0.11 0.49 -0.75 4.76 4.59 2wqqA1 ASN 177 HB2 -0.11 -0.02 0.01 -0.04 2.88 2.72 2wqqA1 ASN 177 HB3 -0.16 0.00 0.07 -0.04 2.79 2.66 2wqqA1 ASN 177 HD21 -0.03 0.03 0.00 -0.04 7.03 6.99 2wqqA1 ASN 177 HD22 -0.06 -0.02 0.02 -0.04 7.74 7.64 2wqqA1 PHE 178 H 0.18 0.52 -0.27 -0.55 8.34 8.21 2wqqA1 PHE 178 HA 0.09 0.08 0.56 -0.75 4.62 4.60 2wqqA1 PHE 178 HB2 0.05 0.17 0.02 -0.04 3.15 3.35 2wqqA1 PHE 178 HB3 0.07 -0.06 0.09 -0.04 3.06 3.12 2wqqA1 PHE 178 HD2 0.07 0.16 0.04 -0.04 7.28 7.51 2wqqA1 PHE 178 HE2 -0.00 -0.04 0.01 -0.04 7.38 7.30 2wqqA1 PHE 178 HZ 0.02 -0.10 0.00 -0.04 7.32 7.21 2wqqA1 LYS 179 H 0.08 0.16 -1.02 -0.55 8.42 7.08 2wqqA1 LYS 179 HA 0.07 0.09 0.13 -0.75 4.32 3.85 2wqqA1 LYS 179 HB2 0.05 -0.02 0.02 -0.04 1.87 1.88 2wqqA1 LYS 179 HB3 0.04 0.08 0.00 -0.04 1.79 1.87 2wqqA1 LYS 179 HG2 0.07 0.02 -0.11 -0.04 1.46 1.40 2wqqA1 LYS 179 HG3 0.11 0.06 -0.21 -0.04 1.46 1.37 2wqqA1 LYS 179 HD2 0.07 -0.01 -0.02 -0.04 1.69 1.68 2wqqA1 LYS 179 HD3 0.05 -0.01 -0.00 -0.04 1.68 1.68 2wqqA1 LYS 179 HE2 0.05 -0.02 -0.01 -0.04 2.99 2.98 2wqqA1 LYS 179 HE3 0.04 -0.02 0.00 -0.04 2.99 2.97 2wqqA1 GLY 187 HA2 -0.19 0.01 0.23 -0.51 4.01 3.55 2wqqA1 GLY 187 HA3 -0.39 -0.15 0.24 -0.51 4.01 3.20 2wqqA1 HIS 188 H -0.26 0.06 0.12 -0.55 8.41 7.78 2wqqA1 HIS 188 HA 0.06 0.23 0.41 -0.75 4.63 4.58 2wqqA1 HIS 188 HB2 -0.01 -0.00 0.00 -0.04 3.26 3.21 2wqqA1 HIS 188 HB3 0.13 -0.11 0.07 -0.04 3.20 3.24 2wqqA1 HIS 188 HD2 0.13 0.14 -0.50 -0.04 6.97 6.69 2wqqA1 HIS 188 HE1 -0.02 0.01 -0.02 -0.04 7.75 7.69 2wqqA1 SER 189 H 0.19 0.27 0.26 -0.55 8.46 8.63 2wqqA1 SER 189 HA 0.09 0.16 0.35 -0.75 4.49 4.33 2wqqA1 SER 189 HB2 0.01 -0.01 0.23 -0.04 3.95 4.13 2wqqA1 SER 189 HB3 0.03 0.34 -0.00 -0.04 3.93 4.26 2wqqA1 LYS 190 H -0.04 0.28 0.18 -0.55 8.42 8.28 2wqqA1 LYS 190 HA -0.28 0.03 0.55 -0.75 4.32 3.87 2wqqA1 LYS 190 HB2 -0.50 0.08 0.12 -0.04 1.87 1.53 2wqqA1 LYS 190 HB3 -0.28 0.02 0.19 -0.04 1.79 1.68 2wqqA1 LYS 190 HG2 -0.75 0.01 -0.32 -0.04 1.46 0.36 2wqqA1 LYS 190 HG3 -1.89 -0.05 -0.07 -0.04 1.46 -0.58 2wqqA1 LYS 190 HD2 -0.27 0.07 -0.06 -0.04 1.69 1.39 2wqqA1 LYS 190 HD3 -0.34 0.03 -0.03 -0.04 1.68 1.30 2wqqA1 LYS 190 HE2 -0.13 -0.03 0.04 -0.04 2.99 2.82 2wqqA1 LYS 190 HE3 -0.15 -0.01 -0.02 -0.04 2.99 2.76 2wqqA1 ASN 191 H -0.15 0.13 0.02 -0.55 8.53 7.99 2wqqA1 ASN 191 HA -0.24 0.11 0.30 -0.75 4.76 4.17 2wqqA1 ASN 191 HB2 -0.10 0.03 0.12 -0.04 2.88 2.89 2wqqA1 ASN 191 HB3 -0.06 0.03 0.06 -0.04 2.79 2.78 2wqqA1 ASN 191 HD21 -0.05 0.07 -0.01 -0.04 7.03 7.00 2wqqA1 ASN 191 HD22 -0.15 -0.03 0.01 -0.04 7.74 7.53 2wqqA1 THR 192 H -0.01 0.07 -0.25 -0.55 8.28 7.54 2wqqA1 THR 192 HA 0.04 0.10 0.30 -0.75 4.39 4.08 2wqqA1 THR 192 HB 0.08 -0.05 0.05 -0.04 4.32 4.36 2wqqA1 THR 192 HG23 0.13 0.02 -0.34 -0.04 1.22 0.98 2wqqA1 ASP 193 H 0.07 0.31 -0.33 -0.55 8.40 7.90 2wqqA1 ASP 193 HA 0.17 0.00 0.48 -0.75 4.63 4.53 2wqqA1 ASP 193 HB2 0.18 0.16 0.23 -0.04 2.71 3.24 2wqqA1 ASP 193 HB3 0.21 -0.03 -0.01 -0.04 2.70 2.83 2wqqA1 ILE 194 H -0.12 0.64 0.00 -0.55 8.25 8.22 2wqqA1 ILE 194 HA -0.04 -0.01 0.35 -0.75 4.18 3.73 2wqqA1 ILE 194 HB -0.29 0.04 0.11 -0.04 1.89 1.72 2wqqA1 ILE 194 HG12 -0.68 0.16 -0.04 -0.04 1.49 0.89 2wqqA1 ILE 194 HG13 -1.39 0.03 -0.05 -0.04 1.21 -0.24 2wqqA1 ILE 194 HG23 -0.15 0.01 -0.11 -0.04 0.93 0.64 2wqqA1 ILE 194 HD13 -0.09 -0.04 -0.08 -0.04 0.88 0.63 2wqqA1 LYS 195 H -0.01 0.76 -0.05 -0.55 8.42 8.56 2wqqA1 LYS 195 HA 0.05 0.02 0.38 -0.75 4.32 4.01 2wqqA1 LYS 195 HB2 0.10 0.07 0.05 -0.04 1.87 2.05 2wqqA1 LYS 195 HB3 0.14 -0.01 0.01 -0.04 1.79 1.88 2wqqA1 LYS 195 HG2 0.03 -0.02 -0.00 -0.04 1.46 1.43 2wqqA1 LYS 195 HG3 -0.01 0.12 0.03 -0.04 1.46 1.55 2wqqA1 LYS 195 HD2 0.01 -0.05 -0.12 -0.04 1.69 1.49 2wqqA1 LYS 195 HD3 0.06 0.02 -0.05 -0.04 1.68 1.67 2wqqA1 LYS 195 HE2 0.04 0.02 -0.03 -0.04 2.99 2.98 2wqqA1 LYS 195 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.92 2wqqA1 ALA 196 H 0.14 0.41 -0.36 -0.55 8.40 8.05 2wqqA1 ALA 196 HA 0.15 0.05 0.46 -0.75 4.34 4.24 2wqqA1 ALA 196 HB3 0.40 0.01 0.07 -0.04 1.41 1.86 2wqqA1 LEU 197 H 0.08 0.48 -0.14 -0.55 8.37 8.24 2wqqA1 LEU 197 HA -0.01 0.01 0.38 -0.75 4.35 3.98 2wqqA1 LEU 197 HB2 0.03 0.12 0.18 -0.04 1.64 1.92 2wqqA1 LEU 197 HB3 -0.00 -0.01 -0.05 -0.04 1.64 1.54 2wqqA1 LEU 197 HG 0.06 0.07 0.02 -0.04 1.64 1.75 2wqqA1 LEU 197 HD13 0.06 -0.04 -0.13 -0.04 0.93 0.78 2wqqA1 LEU 197 HD23 -0.02 -0.01 -0.07 -0.04 0.89 0.75 2wqqA1 GLU 198 H 0.03 0.68 0.02 -0.55 8.60 8.78 2wqqA1 GLU 198 HA -0.01 0.03 0.53 -0.75 4.29 4.09 2wqqA1 GLU 198 HB2 0.04 0.06 0.11 -0.04 2.09 2.26 2wqqA1 GLU 198 HB3 0.01 -0.01 -0.01 -0.04 1.99 1.93 2wqqA1 GLU 198 HG2 0.02 0.00 0.03 -0.04 2.34 2.35 2wqqA1 GLU 198 HG3 0.02 0.15 0.04 -0.04 2.34 2.50 2wqqA1 PHE 199 H 0.11 0.55 -0.23 -0.55 8.34 8.22 2wqqA1 PHE 199 HA -0.10 0.00 0.41 -0.75 4.62 4.18 2wqqA1 PHE 199 HB2 -0.36 0.06 0.13 -0.04 3.15 2.93 2wqqA1 PHE 199 HB3 -0.19 0.12 0.15 -0.04 3.06 3.10 2wqqA1 PHE 199 HD2 -0.07 0.04 -0.23 -0.04 7.28 6.97 2wqqA1 PHE 199 HE2 0.14 -0.05 -0.15 -0.04 7.38 7.28 2wqqA1 PHE 199 HZ 0.07 -0.03 -0.15 -0.04 7.32 7.16 2wqqA1 LEU 200 H 0.11 0.50 -0.24 -0.55 8.37 8.20 2wqqA1 LEU 200 HA 0.23 -0.02 0.32 -0.75 4.35 4.12 2wqqA1 LEU 200 HB2 -0.07 0.10 0.12 -0.04 1.64 1.75 2wqqA1 LEU 200 HB3 -0.08 -0.00 -0.12 -0.04 1.64 1.40 2wqqA1 LEU 200 HG -0.45 0.17 0.02 -0.04 1.64 1.34 2wqqA1 LEU 200 HD13 -0.35 -0.03 -0.14 -0.04 0.93 0.37 2wqqA1 LEU 200 HD23 -0.74 -0.02 -0.04 -0.04 0.89 0.04 2wqqA1 GLU 201 H -0.04 0.59 -0.10 -0.55 8.60 8.51 2wqqA1 GLU 201 HA -0.06 0.00 0.35 -0.75 4.29 3.83 2wqqA1 GLU 201 HB2 -0.07 -0.02 0.11 -0.04 2.09 2.07 2wqqA1 GLU 201 HB3 -0.06 0.02 0.24 -0.04 1.99 2.14 2wqqA1 GLU 201 HG2 -0.08 -0.02 -0.07 -0.04 2.34 2.13 2wqqA1 GLU 201 HG3 -0.10 0.38 0.15 -0.04 2.34 2.72 2wqqA1 LYS 202 H -0.11 0.67 -0.03 -0.55 8.42 8.39 2wqqA1 LYS 202 HA -0.12 0.00 0.35 -0.75 4.32 3.80 2wqqA1 LYS 202 HB2 -0.12 -0.07 0.10 -0.04 1.87 1.74 2wqqA1 LYS 202 HB3 -0.21 0.17 0.18 -0.04 1.79 1.90 2wqqA1 LYS 202 HG2 -0.33 -0.02 -0.08 -0.04 1.46 0.99 2wqqA1 LYS 202 HG3 -0.21 0.01 -0.25 -0.04 1.46 0.98 2wqqA1 LYS 202 HD2 -0.11 -0.02 -0.03 -0.04 1.69 1.48 2wqqA1 LYS 202 HD3 -0.10 -0.01 0.00 -0.04 1.68 1.53 2wqqA1 LYS 202 HE2 -0.09 -0.00 -0.05 -0.04 2.99 2.81 2wqqA1 LYS 202 HE3 -0.14 -0.01 -0.03 -0.04 2.99 2.76 2wqqA1 THR 203 H -0.38 0.66 -0.09 -0.55 8.28 7.92 2wqqA1 THR 203 HA -0.41 0.01 0.27 -0.75 4.39 3.50 2wqqA1 THR 203 HB -0.77 0.02 0.06 -0.04 4.32 3.59 2wqqA1 THR 203 HG23 -0.69 -0.05 -0.04 -0.04 1.22 0.41 2wqqA1 TYR 204 H -0.11 0.52 -0.12 -0.55 8.29 8.03 2wqqA1 TYR 204 HA -0.06 0.13 0.76 -0.75 4.56 4.64 2wqqA1 TYR 204 HB2 -0.08 0.11 0.04 -0.04 3.06 3.08 2wqqA1 TYR 204 HB3 -0.05 0.02 0.08 -0.04 2.98 2.99 2wqqA1 TYR 204 HD2 -0.04 0.10 0.03 -0.04 7.15 7.19 2wqqA1 TYR 204 HE2 0.11 -0.05 -0.02 -0.04 6.85 6.85 2wqqA1 LYS 205 H -0.07 0.36 -0.11 -0.55 8.42 8.05 2wqqA1 LYS 205 HA -0.05 0.03 0.37 -0.75 4.32 3.91 2wqqA1 LYS 205 HB2 -0.01 0.12 0.22 -0.04 1.87 2.16 2wqqA1 LYS 205 HB3 -0.03 -0.09 0.13 -0.04 1.79 1.75 2wqqA1 LYS 205 HG2 -0.07 -0.03 -0.55 -0.04 1.46 0.77 2wqqA1 LYS 205 HG3 -0.03 -0.04 -0.15 -0.04 1.46 1.20 2wqqA1 LYS 205 HD2 -0.05 -0.08 0.01 -0.04 1.69 1.53 2wqqA1 LYS 205 HD3 -0.08 0.11 0.02 -0.04 1.68 1.69 2wqqA1 LYS 205 HE2 -0.09 0.08 0.01 -0.04 2.99 2.94 2wqqA1 LYS 205 HE3 -0.06 -0.03 -0.02 -0.04 2.99 2.85 2wqqA1 ILE 206 H -0.04 0.25 0.18 -0.55 8.25 8.09 2wqqA1 ILE 206 HA -0.04 0.25 0.92 -0.75 4.18 4.56 2wqqA1 ILE 206 HB -0.05 0.01 0.05 -0.04 1.89 1.85 2wqqA1 ILE 206 HG12 -0.03 -0.02 -0.21 -0.04 1.49 1.18 2wqqA1 ILE 206 HG13 -0.02 0.00 -0.12 -0.04 1.21 1.03 2wqqA1 ILE 206 HG23 0.01 0.04 -0.26 -0.04 0.93 0.68 2wqqA1 ILE 206 HD13 -0.10 -0.04 -0.52 -0.04 0.88 0.18 2wqqA1 LYS 207 H -0.12 0.65 0.33 -0.55 8.42 8.73 2wqqA1 LYS 207 HA -0.25 0.11 0.90 -0.75 4.32 4.33 2wqqA1 LYS 207 HB2 -0.28 -0.08 0.19 -0.04 1.87 1.66 2wqqA1 LYS 207 HB3 -0.52 0.03 0.03 -0.04 1.79 1.29 2wqqA1 LYS 207 HG2 -0.05 -0.03 -0.03 -0.04 1.46 1.31 2wqqA1 LYS 207 HG3 -0.12 0.01 -0.12 -0.04 1.46 1.20 2wqqA1 LYS 207 HD2 -0.09 -0.65 -0.16 -0.04 1.69 0.75 2wqqA1 LYS 207 HD3 -0.04 0.16 0.08 -0.04 1.68 1.83 2wqqA1 LYS 207 HE2 -0.05 -0.06 -0.21 -0.04 2.99 2.64 2wqqA1 LYS 207 HE3 -0.04 0.31 -0.31 -0.04 2.99 2.91 2wqqA1 LEU 208 H -0.33 0.18 0.22 -0.55 8.37 7.89 2wqqA1 LEU 208 HA -0.30 0.26 1.03 -0.75 4.35 4.59 2wqqA1 LEU 208 HB2 -0.16 -0.02 0.10 -0.04 1.64 1.51 2wqqA1 LEU 208 HB3 -0.13 -0.03 0.03 -0.04 1.64 1.46 2wqqA1 LEU 208 HG -0.14 0.03 -0.15 -0.04 1.64 1.34 2wqqA1 LEU 208 HD13 -0.06 -0.00 -0.09 -0.04 0.93 0.74 2wqqA1 LEU 208 HD23 -0.13 0.03 -0.15 -0.04 0.89 0.60 2wqqA1 TYR 209 H -0.21 0.56 0.44 -0.55 8.29 8.52 2wqqA1 TYR 209 HA -0.12 0.41 0.73 -0.75 4.56 4.82 2wqqA1 TYR 209 HB2 -0.63 -0.04 0.00 -0.04 3.06 2.35 2wqqA1 TYR 209 HB3 -0.13 -0.07 0.03 -0.04 2.98 2.76 2wqqA1 TYR 209 HD2 -0.82 0.04 -0.24 -0.04 7.15 6.10 2wqqA1 TYR 209 HE2 -0.14 -0.02 -0.09 -0.04 6.85 6.57 2wqqA1 CYS 210 H 0.10 0.46 0.21 -0.55 8.50 8.72 2wqqA1 CYS 210 HA 0.01 0.14 1.05 -0.75 4.58 5.04 2wqqA1 CYS 210 HB2 0.03 -0.03 -0.15 -0.04 2.97 2.78 2wqqA1 CYS 210 HB3 0.04 0.23 -0.20 -0.04 2.97 2.99 2wqqA1 LEU 211 H -0.03 0.67 0.30 -0.55 8.37 8.77 2wqqA1 LEU 211 HA -0.04 0.20 0.57 -0.75 4.35 4.32 2wqqA1 LEU 211 HB2 -0.10 0.06 -0.01 -0.04 1.64 1.55 2wqqA1 LEU 211 HB3 -0.17 -0.04 0.03 -0.04 1.64 1.42 2wqqA1 LEU 211 HG 0.06 -0.10 -0.25 -0.04 1.64 1.32 2wqqA1 LEU 211 HD13 -0.19 0.01 -0.22 -0.04 0.93 0.50 2wqqA1 LEU 211 HD23 -0.09 0.03 -0.20 -0.04 0.89 0.59 2wqqA1 CYS 212 H -0.04 0.07 -0.27 -0.55 8.50 7.71 2wqqA1 CYS 212 HA -0.08 0.37 0.95 -0.75 4.58 5.07 2wqqA1 CYS 212 HB2 -0.07 -0.13 0.17 -0.04 2.97 2.90 2wqqA1 CYS 212 HB3 -0.08 0.05 0.04 -0.04 2.97 2.94 2wqqA1 PRO 213 HA -0.01 0.09 0.33 -0.51 4.44 4.34 2wqqA1 PRO 213 HB2 -0.02 0.04 -0.02 -0.04 2.28 2.25 2wqqA1 PRO 213 HB3 -0.01 0.06 0.10 -0.04 2.02 2.13 2wqqA1 PRO 213 HG2 -0.02 0.06 0.06 -0.04 2.03 2.09 2wqqA1 PRO 213 HG3 -0.02 0.09 0.01 -0.04 2.03 2.07 2wqqA1 PRO 213 HD2 -0.04 0.18 0.22 -0.04 3.68 4.00 2wqqA1 PRO 213 HD3 -0.06 0.29 0.08 -0.04 3.65 3.92 2wqqA1 ASN 214 H -0.03 0.14 -0.25 -0.55 8.53 7.85 2wqqA1 ASN 214 HA -0.01 0.20 0.69 -0.75 4.76 4.88 2wqqA1 ASN 214 HB2 -0.02 -0.02 -0.01 -0.04 2.88 2.78 2wqqA1 ASN 214 HB3 -0.01 -0.01 0.08 -0.04 2.79 2.80 2wqqA1 ASN 214 HD21 -0.00 0.02 -0.03 -0.04 7.03 6.98 2wqqA1 ASN 214 HD22 -0.01 0.03 -0.00 -0.04 7.74 7.71 2wqqA1 SER 215 H -0.02 0.39 -0.28 -0.55 8.46 8.00 2wqqA1 SER 215 HA -0.02 0.07 0.53 -0.75 4.49 4.31 2wqqA1 SER 215 HB2 -0.06 -0.04 0.10 -0.04 3.95 3.91 2wqqA1 SER 215 HB3 -0.02 0.18 0.19 -0.04 3.93 4.24 2wqqA1 LEU 216 H 0.06 0.18 0.18 -0.55 8.37 8.24 2wqqA1 LEU 216 HA 0.10 0.17 0.48 -0.75 4.35 4.35 2wqqA1 LEU 216 HB2 0.25 -0.02 0.12 -0.04 1.64 1.95 2wqqA1 LEU 216 HB3 0.43 -0.02 -0.01 -0.04 1.64 2.00 2wqqA1 LEU 216 HG 0.12 0.03 0.07 -0.04 1.64 1.82 2wqqA1 LEU 216 HD13 0.06 0.03 0.03 -0.04 0.93 1.01 2wqqA1 LEU 216 HD23 0.17 0.01 0.02 -0.04 0.89 1.05 2wqqA1 LEU 217 H 0.11 0.00 -0.53 -0.55 8.37 7.40 2wqqA1 LEU 217 HA 0.53 0.07 0.40 -0.75 4.35 4.59 2wqqA1 LEU 217 HB2 -0.01 0.10 0.06 -0.04 1.64 1.75 2wqqA1 LEU 217 HB3 0.04 0.04 -0.01 -0.04 1.64 1.67 2wqqA1 LEU 217 HG 0.14 0.02 -0.09 -0.04 1.64 1.67 2wqqA1 LEU 217 HD13 0.22 -0.01 -0.05 -0.04 0.93 1.05 2wqqA1 LEU 217 HD23 -0.01 -0.01 -0.08 -0.04 0.89 0.75 2wqqA1 ALA 218 H 0.07 0.49 -0.27 -0.55 8.40 8.14 2wqqA1 ALA 218 HA 0.04 0.17 0.32 -0.75 4.34 4.11 2wqqA1 ALA 218 HB3 0.00 0.04 0.03 -0.04 1.41 1.44 2wqqA1 ASN 219 H -0.03 0.18 -0.58 -0.55 8.53 7.55 2wqqA1 ASN 219 HA -0.21 0.09 0.52 -0.75 4.76 4.42 2wqqA1 ASN 219 HB2 -0.88 0.10 0.01 -0.04 2.88 2.07 2wqqA1 ASN 219 HB3 -0.77 -0.03 0.01 -0.04 2.79 1.96 2wqqA1 ASN 219 HD21 -0.04 -0.04 0.02 -0.04 7.03 6.93 2wqqA1 ASN 219 HD22 -0.07 0.05 0.08 -0.04 7.74 7.76 2wqqA1 PHE 220 H 0.09 0.35 -0.32 -0.55 8.34 7.91 2wqqA1 PHE 220 HA 0.00 0.19 0.74 -0.75 4.62 4.79 2wqqA1 PHE 220 HB2 0.05 0.03 0.07 -0.04 3.15 3.26 2wqqA1 PHE 220 HB3 0.01 -0.05 -0.02 -0.04 3.06 2.96 2wqqA1 PHE 220 HD2 0.03 0.05 -0.01 -0.04 7.28 7.31 2wqqA1 PHE 220 HE2 -0.05 0.01 -0.05 -0.04 7.38 7.24 2wqqA1 PHE 220 HZ -0.09 -0.03 -0.05 -0.04 7.32 7.11 2wqqA1 ILE 221 H 0.14 0.39 0.14 -0.55 8.25 8.38 2wqqA1 ILE 221 HA 0.04 0.17 0.83 -0.75 4.18 4.46 2wqqA1 ILE 221 HB 0.07 -0.05 -0.06 -0.04 1.89 1.81 2wqqA1 ILE 221 HG12 -0.00 -0.03 -0.13 -0.04 1.49 1.28 2wqqA1 ILE 221 HG13 0.02 0.10 -0.13 -0.04 1.21 1.16 2wqqA1 ILE 221 HG23 -0.02 0.05 -0.40 -0.04 0.93 0.51 2wqqA1 ILE 221 HD13 0.11 -0.06 -0.18 -0.04 0.88 0.71 2wqqA1 GLY 222 H -0.00 0.14 0.09 -0.55 8.43 8.10 2wqqA1 GLY 222 HA2 0.03 0.07 0.39 -0.51 4.01 3.98 2wqqA1 GLY 222 HA3 0.04 0.06 0.30 -0.51 4.01 3.90 2wqqA1 LEU 223 H 0.03 0.10 0.17 -0.55 8.37 8.14 2wqqA1 LEU 223 HA 0.04 0.05 0.55 -0.75 4.35 4.23 2wqqA1 LEU 223 HB2 0.01 -0.05 0.14 -0.04 1.64 1.70 2wqqA1 LEU 223 HB3 -0.00 0.15 0.04 -0.04 1.64 1.79 2wqqA1 LEU 223 HG 0.01 0.01 0.12 -0.04 1.64 1.74 2wqqA1 LEU 223 HD13 -0.01 -0.01 0.04 -0.04 0.93 0.92 2wqqA1 LEU 223 HD23 -0.00 -0.01 -0.05 -0.04 0.89 0.79 2wqqA1 ALA 224 H 0.05 0.25 0.23 -0.55 8.40 8.38 2wqqA1 ALA 224 HA -0.45 0.05 0.46 -0.75 4.34 3.65 2wqqA1 ALA 224 HB3 0.05 -0.00 -0.03 -0.04 1.41 1.38 2wqqA1 PRO 225 HA -0.06 0.04 0.42 -0.51 4.44 4.33 2wqqA1 PRO 225 HB2 -0.06 0.06 -0.13 -0.04 2.28 2.11 2wqqA1 PRO 225 HB3 -0.08 0.00 0.05 -0.04 2.02 1.96 2wqqA1 PRO 225 HG2 -0.12 0.02 0.02 -0.04 2.03 1.91 2wqqA1 PRO 225 HG3 -0.19 0.00 0.03 -0.04 2.03 1.84 2wqqA1 PRO 225 HD2 -0.30 0.10 0.14 -0.04 3.68 3.58 2wqqA1 PRO 225 HD3 -0.82 0.10 0.17 -0.04 3.65 3.07 2wqqA1 ASN 226 H -0.03 0.08 0.13 -0.55 8.53 8.16 2wqqA1 ASN 226 HA -0.02 0.08 0.41 -0.75 4.76 4.47 2wqqA1 ASN 226 HB2 -0.01 -0.04 0.13 -0.04 2.88 2.91 2wqqA1 ASN 226 HB3 -0.01 -0.06 0.15 -0.04 2.79 2.83 2wqqA1 ASN 226 HD21 0.01 -0.04 -0.06 -0.04 7.03 6.89 2wqqA1 ASN 226 HD22 0.00 -0.07 -0.07 -0.04 7.74 7.56 2wqqA1 LEU 227 H -0.02 0.34 0.35 -0.55 8.37 8.49 2wqqA1 LEU 227 HA -0.00 0.05 0.62 -0.75 4.35 4.27 2wqqA1 LEU 227 HB2 -0.01 0.14 0.07 -0.04 1.64 1.81 2wqqA1 LEU 227 HB3 0.00 -0.15 0.14 -0.04 1.64 1.60 2wqqA1 LEU 227 HG -0.03 0.20 -0.15 -0.04 1.64 1.61 2wqqA1 LEU 227 HD13 -0.02 0.02 -0.07 -0.04 0.93 0.82 2wqqA1 LEU 227 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.81 2wqqA1 ASN 228 H 0.01 0.10 0.05 -0.55 8.53 8.14 2wqqA1 ASN 228 HA 0.02 0.27 0.99 -0.75 4.76 5.28 2wqqA1 ASN 228 HB2 0.01 -0.05 0.10 -0.04 2.88 2.91 2wqqA1 ASN 228 HB3 0.02 -0.02 0.18 -0.04 2.79 2.93 2wqqA1 ASN 228 HD21 0.01 -0.05 -0.08 -0.04 7.03 6.88 2wqqA1 ASN 228 HD22 0.02 0.06 0.02 -0.04 7.74 7.80 2wqqA1 SER 229 H 0.03 0.33 -0.46 -0.55 8.46 7.82 2wqqA1 SER 229 HA 0.05 -0.08 0.25 -0.75 4.49 3.96 2wqqA1 SER 229 HB2 0.06 0.16 0.01 -0.04 3.95 4.14 2wqqA1 SER 229 HB3 0.08 0.06 0.01 -0.04 3.93 4.04 2wqqA1 ASN 230 H 0.08 0.08 0.19 -0.55 8.53 8.33 2wqqA1 ASN 230 HA 0.09 0.14 0.80 -0.75 4.76 5.04 2wqqA1 ASN 230 HB2 0.05 -0.03 0.00 -0.04 2.88 2.86 2wqqA1 ASN 230 HB3 0.03 -0.04 0.04 -0.04 2.79 2.78 2wqqA1 ASN 230 HD21 0.02 -0.00 -0.03 -0.04 7.03 6.98 2wqqA1 ASN 230 HD22 0.03 -0.01 0.01 -0.04 7.74 7.73 2wqqA1 PHE 231 H 0.09 0.26 0.09 -0.55 8.34 8.23 2wqqA1 PHE 231 HA 0.01 0.09 0.33 -0.75 4.62 4.29 2wqqA1 PHE 231 HB2 0.14 0.16 -0.09 -0.04 3.15 3.32 2wqqA1 PHE 231 HB3 -0.18 -0.07 -0.05 -0.04 3.06 2.72 2wqqA1 PHE 231 HD2 -0.19 -0.01 -0.11 -0.04 7.28 6.92 2wqqA1 PHE 231 HE2 0.14 0.02 -0.17 -0.04 7.38 7.33 2wqqA1 PHE 231 HZ 0.15 -0.11 -0.33 -0.04 7.32 6.98 2wqqA1 ILE 232 H -0.64 0.19 0.05 -0.55 8.25 7.31 2wqqA1 ILE 232 HA -0.26 0.14 0.89 -0.75 4.18 4.19 2wqqA1 ILE 232 HB -0.34 0.00 0.12 -0.04 1.89 1.63 2wqqA1 ILE 232 HG12 -0.14 0.03 -0.17 -0.04 1.49 1.17 2wqqA1 ILE 232 HG13 -0.17 -0.00 -0.04 -0.04 1.21 0.95 2wqqA1 ILE 232 HG23 -0.17 -0.00 -0.18 -0.04 0.93 0.54 2wqqA1 ILE 232 HD13 -0.10 0.01 -0.03 -0.04 0.88 0.72 2wqqA1 ILE 233 H -0.24 0.20 0.06 -0.55 8.25 7.71 2wqqA1 ILE 233 HA -0.16 0.20 0.65 -0.75 4.18 4.13 2wqqA1 ILE 233 HB -0.11 -0.03 0.14 -0.04 1.89 1.85 2wqqA1 ILE 233 HG12 -0.14 0.08 -0.09 -0.04 1.49 1.29 2wqqA1 ILE 233 HG13 -0.32 0.00 -0.06 -0.04 1.21 0.78 2wqqA1 ILE 233 HG23 -0.13 0.01 -0.29 -0.04 0.93 0.47 2wqqA1 ILE 233 HD13 -0.04 -0.00 0.00 -0.04 0.88 0.80 2wqqA1 GLN 234 H -0.07 0.23 0.11 -0.55 8.47 8.19 2wqqA1 GLN 234 HA -0.07 0.04 0.39 -0.75 4.36 3.97 2wqqA1 GLN 234 HB2 -0.08 0.01 0.08 -0.04 2.15 2.12 2wqqA1 GLN 234 HB3 0.18 -0.03 0.10 -0.04 2.02 2.23 2wqqA1 GLN 234 HG2 0.02 0.12 0.05 -0.04 2.40 2.55 2wqqA1 GLN 234 HG3 -0.05 -0.05 0.04 -0.04 2.39 2.29 2wqqA1 GLN 234 HE21 -0.22 0.02 0.02 -0.04 6.97 6.75 2wqqA1 GLN 234 HE22 -0.15 -0.05 0.04 -0.04 7.69 7.49 2wqqA1 GLU 235 H -0.05 0.07 0.19 -0.55 8.60 8.27 2wqqA1 GLU 235 HA -0.14 0.09 0.61 -0.75 4.29 4.10 2wqqA1 GLU 235 HB2 -0.04 -0.04 0.10 -0.04 2.09 2.06 2wqqA1 GLU 235 HB3 -0.06 0.08 0.08 -0.04 1.99 2.05 2wqqA1 GLU 235 HG2 -0.06 0.03 0.05 -0.04 2.34 2.32 2wqqA1 GLU 235 HG3 -0.06 0.01 0.08 -0.04 2.34 2.33 2wqqA1 LYS 236 H -0.22 0.37 0.30 -0.55 8.42 8.32 2wqqA1 LYS 236 HA -0.16 0.16 0.84 -0.75 4.32 4.41 2wqqA1 LYS 236 HB2 -0.78 0.15 -0.01 -0.04 1.87 1.19 2wqqA1 LYS 236 HB3 -0.63 -0.03 -0.09 -0.04 1.79 1.01 2wqqA1 LYS 236 HG2 -1.23 0.04 -0.15 -0.04 1.46 0.08 2wqqA1 LYS 236 HG3 -0.89 -0.14 -0.38 -0.04 1.46 0.00 2wqqA1 LYS 236 HD2 -0.94 -0.10 -0.44 -0.04 1.69 0.16 2wqqA1 LYS 236 HD3 -0.86 0.18 -0.35 -0.04 1.68 0.60 2wqqA1 LYS 236 HE2 -0.72 -0.11 -0.12 -0.04 2.99 2.00 2wqqA1 LYS 236 HE3 -0.55 -0.03 -0.09 -0.04 2.99 2.27 2wqqA1 ASN 237 H 0.03 0.31 0.10 -0.55 8.53 8.43 2wqqA1 ASN 237 HA 0.20 0.14 0.56 -0.75 4.76 4.91 2wqqA1 ASN 237 HB2 0.04 0.02 -0.09 -0.04 2.88 2.80 2wqqA1 ASN 237 HB3 0.05 -0.00 0.14 -0.04 2.79 2.93 2wqqA1 ASN 237 HD21 0.00 0.03 -0.12 -0.04 7.03 6.91 2wqqA1 ASN 237 HD22 0.02 0.05 -0.02 -0.04 7.74 7.75 2wqqA1 ASN 238 H 0.04 0.11 0.11 -0.55 8.53 8.24 2wqqA1 ASN 238 HA -0.06 -0.00 0.33 -0.75 4.76 4.27 2wqqA1 ASN 238 HB2 0.00 -0.06 -0.00 -0.04 2.88 2.78 2wqqA1 ASN 238 HB3 0.02 0.13 0.22 -0.04 2.79 3.11 2wqqA1 ASN 238 HD21 -0.01 -0.04 -0.00 -0.04 7.03 6.94 2wqqA1 ASN 238 HD22 0.01 0.06 0.10 -0.04 7.74 7.86 2wqqA1 TYR 239 H -0.21 0.05 -0.19 -0.55 8.29 7.38 2wqqA1 TYR 239 HA -0.01 0.24 0.79 -0.75 4.56 4.83 2wqqA1 TYR 239 HB2 -0.02 0.06 -0.03 -0.04 3.06 3.03 2wqqA1 TYR 239 HB3 -0.06 0.02 -0.22 -0.04 2.98 2.68 2wqqA1 TYR 239 HD2 -0.04 0.05 -0.43 -0.04 7.15 6.69 2wqqA1 TYR 239 HE2 -0.07 0.04 -0.16 -0.04 6.85 6.61 2wqqA1 THR 240 H 0.16 0.17 0.07 -0.55 8.28 8.14 2wqqA1 THR 240 HA -0.01 -0.01 0.59 -0.75 4.39 4.20 2wqqA1 THR 240 HB 0.11 0.02 0.11 -0.04 4.32 4.53 2wqqA1 THR 240 HG23 0.06 -0.02 -0.07 -0.04 1.22 1.15 2wqqA1 LYS 241 H -0.19 0.08 0.15 -0.55 8.42 7.91 2wqqA1 LYS 241 HA -0.20 0.28 0.73 -0.75 4.32 4.38 2wqqA1 LYS 241 HB2 -0.44 0.03 0.14 -0.04 1.87 1.56 2wqqA1 LYS 241 HB3 -0.53 0.09 -0.21 -0.04 1.79 1.10 2wqqA1 LYS 241 HG2 -0.37 -0.01 -0.01 -0.04 1.46 1.03 2wqqA1 LYS 241 HG3 -0.39 -0.07 -0.11 -0.04 1.46 0.85 2wqqA1 LYS 241 HD2 -0.27 -0.03 -0.01 -0.04 1.69 1.34 2wqqA1 LYS 241 HD3 -0.59 0.06 -0.04 -0.04 1.68 1.06 2wqqA1 LYS 241 HE2 -0.36 -0.03 -0.00 -0.04 2.99 2.56 2wqqA1 LYS 241 HE3 -0.38 0.07 -0.00 -0.04 2.99 2.64 2wqqA1 ASP 242 H -0.10 0.20 0.04 -0.55 8.40 8.00 2wqqA1 ASP 242 HA -0.32 0.13 0.55 -0.75 4.63 4.23 2wqqA1 ASP 242 HB2 -0.21 0.05 -0.12 -0.04 2.71 2.39 2wqqA1 ASP 242 HB3 -0.08 0.06 -0.03 -0.04 2.70 2.61 2wqqA1 ILE 243 H 0.18 0.01 0.08 -0.55 8.25 7.97 2wqqA1 ILE 243 HA 0.22 0.12 0.48 -0.75 4.18 4.25 2wqqA1 ILE 243 HB 0.16 -0.01 -0.00 -0.04 1.89 1.99 2wqqA1 ILE 243 HG12 0.04 0.21 -0.18 -0.04 1.49 1.52 2wqqA1 ILE 243 HG13 0.05 -0.00 -0.05 -0.04 1.21 1.17 2wqqA1 ILE 243 HG23 0.07 -0.03 -0.21 -0.04 0.93 0.73 2wqqA1 ILE 243 HD13 0.00 -0.03 -0.14 -0.04 0.88 0.67 2wqqA1 LEU 244 H 0.02 0.15 0.12 -0.55 8.37 8.12 2wqqA1 LEU 244 HA 0.04 0.12 0.78 -0.75 4.35 4.54 2wqqA1 LEU 244 HB2 0.01 -0.01 -0.00 -0.04 1.64 1.61 2wqqA1 LEU 244 HB3 0.13 0.04 -0.05 -0.04 1.64 1.72 2wqqA1 LEU 244 HG -0.06 0.01 -0.08 -0.04 1.64 1.47 2wqqA1 LEU 244 HD13 -0.34 0.02 -0.03 -0.04 0.93 0.54 2wqqA1 LEU 244 HD23 -0.06 0.01 -0.14 -0.04 0.89 0.66 2wqqA1 ILE 245 H 0.06 0.15 0.10 -0.55 8.25 8.01 2wqqA1 ILE 245 HA 0.02 0.15 0.70 -0.75 4.18 4.30 2wqqA1 ILE 245 HB 0.04 -0.03 0.10 -0.04 1.89 1.95 2wqqA1 ILE 245 HG12 0.04 -0.04 -0.01 -0.04 1.49 1.44 2wqqA1 ILE 245 HG13 0.04 0.03 -0.02 -0.04 1.21 1.22 2wqqA1 ILE 245 HG23 0.14 0.07 -0.09 -0.04 0.93 1.02 2wqqA1 ILE 245 HD13 0.07 -0.01 -0.38 -0.04 0.88 0.52 2wqqA1 PRO 246 HA -0.81 0.07 0.48 -0.51 4.44 3.67 2wqqA1 PRO 246 HB2 -0.65 0.02 -0.05 -0.04 2.28 1.55 2wqqA1 PRO 246 HB3 -0.79 -0.00 0.08 -0.04 2.02 1.27 2wqqA1 PRO 246 HG2 -1.23 -0.00 -0.09 -0.04 2.03 0.67 2wqqA1 PRO 246 HG3 -1.18 0.08 -0.02 -0.04 2.03 0.87 2wqqA1 PRO 246 HD2 -0.11 0.07 0.16 -0.04 3.68 3.76 2wqqA1 PRO 246 HD3 -0.28 0.33 0.22 -0.04 3.65 3.87 2wqqA1 SER 247 H -0.18 0.09 0.16 -0.55 8.46 7.99 2wqqA1 SER 247 HA 0.04 0.19 0.56 -0.75 4.49 4.53 2wqqA1 SER 247 HB2 0.03 0.01 0.14 -0.04 3.95 4.09 2wqqA1 SER 247 HB3 -0.01 0.14 0.16 -0.04 3.93 4.17 2wqqA1 SER 248 H 0.08 0.21 0.17 -0.55 8.46 8.37 2wqqA1 SER 248 HA 0.23 0.13 0.36 -0.75 4.49 4.46 2wqqA1 SER 248 HB2 0.04 0.06 0.07 -0.04 3.95 4.08 2wqqA1 SER 248 HB3 0.04 0.07 0.12 -0.04 3.93 4.12 2wqqA1 GLU 249 H 0.07 0.09 -0.13 -0.55 8.60 8.08 2wqqA1 GLU 249 HA 0.07 0.13 0.56 -0.75 4.29 4.31 2wqqA1 GLU 249 HB2 0.04 0.03 0.08 -0.04 2.09 2.20 2wqqA1 GLU 249 HB3 0.05 -0.02 0.01 -0.04 1.99 1.99 2wqqA1 GLU 249 HG2 0.06 0.01 -0.12 -0.04 2.34 2.24 2wqqA1 GLU 249 HG3 0.05 0.02 0.05 -0.04 2.34 2.42 2wqqA1 ALA 250 H 0.08 0.08 -0.34 -0.55 8.40 7.68 2wqqA1 ALA 250 HA 0.12 0.08 0.42 -0.75 4.34 4.20 2wqqA1 ALA 250 HB3 0.01 0.04 0.08 -0.04 1.41 1.50 2wqqA1 TYR 251 H 0.30 0.45 -0.18 -0.55 8.29 8.31 2wqqA1 TYR 251 HA 0.15 0.00 0.23 -0.75 4.56 4.19 2wqqA1 TYR 251 HB2 0.08 0.06 0.08 -0.04 3.06 3.24 2wqqA1 TYR 251 HB3 0.08 0.01 -0.07 -0.04 2.98 2.95 2wqqA1 TYR 251 HD2 0.09 0.04 -0.21 -0.04 7.15 7.03 2wqqA1 TYR 251 HE2 0.08 0.08 -0.07 -0.04 6.85 6.91 2wqqA1 GLY 252 H 0.18 0.37 -0.39 -0.55 8.43 8.04 2wqqA1 GLY 252 HA2 0.09 0.00 0.38 -0.51 4.01 3.98 2wqqA1 GLY 252 HA3 0.09 0.03 0.32 -0.51 4.01 3.94 2wqqA1 LYS 253 H 0.11 0.45 -0.16 -0.55 8.42 8.27 2wqqA1 LYS 253 HA 0.07 0.03 0.38 -0.75 4.32 4.04 2wqqA1 LYS 253 HB2 0.14 0.11 0.15 -0.04 1.87 2.23 2wqqA1 LYS 253 HB3 0.12 -0.02 0.02 -0.04 1.79 1.87 2wqqA1 LYS 253 HG2 0.06 -0.03 0.03 -0.04 1.46 1.48 2wqqA1 LYS 253 HG3 0.07 0.07 0.08 -0.04 1.46 1.64 2wqqA1 LYS 253 HD2 0.08 -0.03 -0.03 -0.04 1.69 1.66 2wqqA1 LYS 253 HD3 0.07 0.01 -0.00 -0.04 1.68 1.71 2wqqA1 LYS 253 HE2 0.04 0.00 -0.01 -0.04 2.99 2.98 2wqqA1 LYS 253 HE3 0.05 -0.04 -0.04 -0.04 2.99 2.92 2wqqA1 PHE 254 H 0.15 0.48 -0.15 -0.55 8.34 8.27 2wqqA1 PHE 254 HA -0.17 0.06 0.46 -0.75 4.62 4.22 2wqqA1 PHE 254 HB2 -0.57 0.06 0.05 -0.04 3.15 2.65 2wqqA1 PHE 254 HB3 -0.56 0.04 -0.03 -0.04 3.06 2.46 2wqqA1 PHE 254 HD2 -0.44 0.04 -0.09 -0.04 7.28 6.75 2wqqA1 PHE 254 HE2 -0.20 0.01 -0.06 -0.04 7.38 7.09 2wqqA1 PHE 254 HZ 0.54 -0.03 -0.02 -0.04 7.32 7.77 2wqqA1 SER 255 H 0.02 0.39 -0.60 -0.55 8.46 7.72 2wqqA1 SER 255 HA -0.03 -0.06 0.03 -0.75 4.49 3.67 2wqqA1 SER 255 HB2 0.01 -0.09 0.05 -0.04 3.95 3.88 2wqqA1 SER 255 HB3 0.05 0.19 0.17 -0.04 3.93 4.29 2wqqA1 LYS 256 H -0.12 0.20 -0.13 -0.55 8.42 7.82 2wqqA1 LYS 256 HA -0.09 0.03 0.46 -0.75 4.32 3.97 2wqqA1 LYS 256 HB2 -0.18 0.03 -0.03 -0.04 1.87 1.65 2wqqA1 LYS 256 HB3 -0.09 -0.05 0.04 -0.04 1.79 1.65 2wqqA1 LYS 256 HG2 -0.04 -0.02 0.02 -0.04 1.46 1.38 2wqqA1 LYS 256 HG3 -0.05 -0.01 0.06 -0.04 1.46 1.42 2wqqA1 LYS 256 HD2 -0.08 0.06 -0.01 -0.04 1.69 1.61 2wqqA1 LYS 256 HD3 -0.02 -0.02 0.01 -0.04 1.68 1.61 2wqqA1 LYS 256 HE2 0.02 -0.00 0.03 -0.04 2.99 3.00 2wqqA1 LYS 256 HE3 -0.01 -0.05 0.02 -0.04 2.99 2.91 2wqqA1 ASN 257 H -0.50 0.61 -0.25 -0.55 8.53 7.83 2wqqA1 ASN 257 HA -0.23 -0.01 0.58 -0.75 4.76 4.35 2wqqA1 ASN 257 HB2 -1.76 0.20 0.04 -0.04 2.88 1.32 2wqqA1 ASN 257 HB3 -0.47 -0.15 0.13 -0.04 2.79 2.26 2wqqA1 ASN 257 HD21 -1.22 0.01 -0.08 -0.04 7.03 5.70 2wqqA1 ASN 257 HD22 -1.52 0.01 -0.03 -0.04 7.74 6.16 2wqqA1 ILE 258 H -0.15 0.52 -0.35 -0.55 8.25 7.73 2wqqA1 ILE 258 HA -0.01 0.18 0.48 -0.75 4.18 4.08 2wqqA1 ILE 258 HB 0.04 0.00 -0.17 -0.04 1.89 1.73 2wqqA1 ILE 258 HG12 0.18 0.01 -0.01 -0.04 1.49 1.62 2wqqA1 ILE 258 HG13 0.10 0.01 0.04 -0.04 1.21 1.32 2wqqA1 ILE 258 HG23 0.02 0.09 0.05 -0.04 0.93 1.05 2wqqA1 ILE 258 HD13 0.30 -0.01 -0.05 -0.04 0.88 1.08