============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 44 rings ring int. center anis. iso. TYR 6 0.840 16.713 -4.013 30.408 -99.200 -91.000 TYR 13 0.840 21.237 -6.845 31.529 -99.200 -91.000 TYR 15 0.840 11.017 -3.457 25.427 -99.200 -91.000 TYR 16 0.840 13.329 -10.320 24.108 -99.200 -91.000 HIS 32 0.900 15.218 1.177 16.523 -99.200 -91.000 HIS 39 0.900 9.063 -1.385 20.645 -99.200 -91.000 TYR 41 0.840 9.808 3.926 13.288 -99.200 -91.000 PHE 57 1.000 6.777 -5.008 16.695 -99.200 -91.000 TYR 58 0.840 16.360 -5.411 17.712 -99.200 -91.000 PHE 61 1.000 24.147 0.359 18.675 -99.200 -91.000 PHE 74 1.000 26.749 5.002 20.881 -99.200 -91.000 TYR 78 0.840 27.531 -3.464 19.634 -99.200 -91.000 PHE 91 1.000 12.809 -15.475 17.035 -99.200 -91.000 PHE 97 1.000 9.948 -14.766 5.370 -99.200 -91.000 TYR 103 0.840 20.847 2.629 11.571 -99.200 -91.000 TYR 111 0.840 21.054 -10.511 10.109 -99.200 -91.000 TYR 115 0.840 25.865 -12.716 10.861 -99.200 -91.000 HIS 118 0.900 22.411 -17.324 10.575 -99.200 -91.000 TYR 149 0.840 7.382 26.375 5.786 -99.200 -91.000 TYR 156 0.840 16.853 31.019 11.383 -99.200 -91.000 TYR 162 0.840 21.166 22.393 13.795 -99.200 -91.000 TYR 167 0.840 16.755 24.331 11.235 -99.200 -91.000 TYR 173 0.840 5.667 22.774 4.050 -99.200 -91.000 PHE 174 1.000 12.356 17.193 4.475 -99.200 -91.000 TYR 175 0.840 11.041 16.085 10.788 -99.200 -91.000 HIS 176 0.900 2.712 17.580 10.160 -99.200 -91.000 HIS 178 0.900 9.193 15.603 1.199 -99.200 -91.000 TRP 185 1.040 2.606 13.347 12.513 -99.200 -91.000 TRP6 185 1.020 4.942 13.696 12.543 -99.200 -91.000 TYR 195 0.840 11.744 5.565 24.365 -99.200 -91.000 TYR 202 0.840 17.798 11.440 15.216 -99.200 -91.000 PHE 211 1.000 15.618 18.940 7.450 -99.200 -91.000 TRP 220 1.040 27.189 2.142 6.264 -99.200 -91.000 TRP6 220 1.020 25.138 1.495 5.274 -99.200 -91.000 TYR 240 0.840 3.720 13.133 -2.324 -99.200 -91.000 HIS 252 0.900 13.989 -3.463 -8.393 -99.200 -91.000 HIS 261 0.900 3.642 -1.414 -3.792 -99.200 -91.000 PHE 263 1.000 3.088 0.723 0.258 -99.200 -91.000 HIS 268 0.900 11.407 7.056 5.999 -99.200 -91.000 TRP 272 1.040 2.796 4.352 12.037 -99.200 -91.000 TRP6 272 1.020 1.436 3.406 13.727 -99.200 -91.000 TYR 278 0.840 4.768 -1.412 5.651 -99.200 -91.000 PHE 285 1.000 9.145 -10.641 0.207 -99.200 -91.000 HIS 289 0.900 9.213 -14.918 -1.809 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xqwA1 GLU 4 HA 0.04 -0.15 0.22 -0.75 4.29 3.65 1xqwA1 GLU 4 HB2 0.03 -0.05 0.05 -0.04 2.09 2.08 1xqwA1 GLU 4 HB3 0.03 -0.01 0.04 -0.04 1.99 2.02 1xqwA1 GLU 4 HG2 0.04 0.28 -0.15 -0.04 2.34 2.46 1xqwA1 GLU 4 HG3 0.04 -0.10 0.02 -0.04 2.34 2.26 1xqwA1 CYS 5 H 0.06 -0.03 0.07 -0.55 8.50 8.05 1xqwA1 CYS 5 HA 0.07 0.15 0.55 -0.75 4.58 4.60 1xqwA1 CYS 5 HB2 0.09 -0.09 -0.13 -0.04 2.97 2.80 1xqwA1 CYS 5 HB3 0.12 0.01 -0.38 -0.04 2.97 2.67 1xqwA1 ILE 6 H 0.06 0.69 0.33 -0.55 8.25 8.78 1xqwA1 ILE 6 HA 0.01 0.15 0.90 -0.75 4.18 4.49 1xqwA1 ILE 6 HB 0.04 0.05 0.10 -0.04 1.89 2.04 1xqwA1 ILE 6 HG12 -0.01 -0.05 -0.35 -0.04 1.49 1.03 1xqwA1 ILE 6 HG13 -0.00 0.03 0.01 -0.04 1.21 1.21 1xqwA1 ILE 6 HG23 0.08 0.03 0.24 -0.04 0.93 1.24 1xqwA1 ILE 6 HD13 0.04 -0.01 -0.02 -0.04 0.88 0.86 1xqwA1 GLU 7 H -0.03 0.21 0.19 -0.55 8.60 8.43 1xqwA1 GLU 7 HA -0.29 0.26 1.07 -0.75 4.29 4.58 1xqwA1 GLU 7 HB2 0.01 -0.00 0.09 -0.04 2.09 2.15 1xqwA1 GLU 7 HB3 0.01 0.00 0.05 -0.04 1.99 2.01 1xqwA1 GLU 7 HG2 0.04 -0.04 -0.12 -0.04 2.34 2.18 1xqwA1 GLU 7 HG3 0.03 0.06 -0.20 -0.04 2.34 2.19 1xqwA1 ASN 8 H -0.74 0.53 0.42 -0.55 8.53 8.20 1xqwA1 ASN 8 HA -0.14 0.15 0.71 -0.75 4.76 4.73 1xqwA1 ASN 8 HB2 -0.37 0.06 -0.26 -0.04 2.88 2.27 1xqwA1 ASN 8 HB3 -1.06 -0.01 -0.03 -0.04 2.79 1.65 1xqwA1 ASN 8 HD21 0.05 0.01 -0.04 -0.04 7.03 7.01 1xqwA1 ASN 8 HD22 0.14 0.05 -0.05 -0.04 7.74 7.83 1xqwA1 TYR 9 H 0.07 0.22 0.01 -0.55 8.29 8.03 1xqwA1 TYR 9 HA 0.06 0.20 0.72 -0.75 4.56 4.79 1xqwA1 TYR 9 HB2 0.12 -0.00 -0.14 -0.04 3.06 2.99 1xqwA1 TYR 9 HB3 0.08 -0.00 0.15 -0.04 2.98 3.17 1xqwA1 TYR 9 HD2 0.18 -0.04 -0.05 -0.04 7.15 7.20 1xqwA1 TYR 9 HE2 -0.07 0.14 -0.02 -0.04 6.85 6.86 1xqwA1 ALA 10 H 0.03 0.36 0.11 -0.55 8.40 8.35 1xqwA1 ALA 10 HA 0.03 0.18 0.97 -0.75 4.34 4.76 1xqwA1 ALA 10 HB3 0.05 0.03 0.03 -0.04 1.41 1.48 1xqwA1 LYS 11 H -0.33 0.16 0.14 -0.55 8.42 7.84 1xqwA1 LYS 11 HA -0.55 0.10 0.44 -0.75 4.32 3.56 1xqwA1 LYS 11 HB2 -1.22 -0.02 -0.03 -0.04 1.87 0.56 1xqwA1 LYS 11 HB3 -0.36 0.03 0.08 -0.04 1.79 1.50 1xqwA1 LYS 11 HG2 -0.22 0.09 -0.30 -0.04 1.46 0.99 1xqwA1 LYS 11 HG3 -0.38 -0.11 -0.51 -0.04 1.46 0.42 1xqwA1 LYS 11 HD2 -0.19 -0.02 -0.10 -0.04 1.69 1.33 1xqwA1 LYS 11 HD3 -0.15 0.01 -0.07 -0.04 1.68 1.43 1xqwA1 LYS 11 HE2 -0.06 -0.05 -0.06 -0.04 2.99 2.78 1xqwA1 LYS 11 HE3 -0.02 0.32 -0.14 -0.04 2.99 3.10 1xqwA1 VAL 12 H -0.17 0.59 0.18 -0.55 8.24 8.29 1xqwA1 VAL 12 HA -0.15 0.30 0.86 -0.75 4.13 4.38 1xqwA1 VAL 12 HB -0.14 -0.03 0.16 -0.04 2.12 2.07 1xqwA1 VAL 12 HG13 -0.16 0.04 -0.14 -0.04 0.97 0.68 1xqwA1 VAL 12 HG23 -0.05 0.05 0.08 -0.04 0.95 1.00 1xqwA1 ASN 13 H -0.10 0.17 0.09 -0.55 8.53 8.15 1xqwA1 ASN 13 HA -0.06 0.17 0.45 -0.75 4.76 4.57 1xqwA1 ASN 13 HB2 -0.07 0.03 0.15 -0.04 2.88 2.95 1xqwA1 ASN 13 HB3 -0.12 0.07 0.09 -0.04 2.79 2.78 1xqwA1 ASN 13 HD21 -0.93 -0.01 0.03 -0.04 7.03 6.09 1xqwA1 ASN 13 HD22 -0.43 0.02 -0.06 -0.04 7.74 7.23 1xqwA1 GLY 14 H -0.06 0.80 -0.41 -0.55 8.43 8.22 1xqwA1 GLY 14 HA2 -0.01 0.04 0.28 -0.51 4.01 3.82 1xqwA1 GLY 14 HA3 0.04 0.17 0.76 -0.51 4.01 4.48 1xqwA1 ILE 15 H 0.01 0.07 -0.33 -0.55 8.25 7.45 1xqwA1 ILE 15 HA 0.10 0.27 0.92 -0.75 4.18 4.71 1xqwA1 ILE 15 HB 0.15 0.05 -0.11 -0.04 1.89 1.94 1xqwA1 ILE 15 HG12 0.16 -0.03 -0.17 -0.04 1.49 1.41 1xqwA1 ILE 15 HG13 0.11 -0.03 -0.32 -0.04 1.21 0.93 1xqwA1 ILE 15 HG23 0.13 0.01 -0.28 -0.04 0.93 0.74 1xqwA1 ILE 15 HD13 0.29 0.04 -0.10 -0.04 0.88 1.06 1xqwA1 TYR 16 H 0.29 0.16 0.08 -0.55 8.29 8.27 1xqwA1 TYR 16 HA -0.19 0.21 0.44 -0.75 4.56 4.27 1xqwA1 TYR 16 HB2 -0.17 -0.06 0.13 -0.04 3.06 2.92 1xqwA1 TYR 16 HB3 -1.23 0.07 -0.18 -0.04 2.98 1.60 1xqwA1 TYR 16 HD2 -0.10 0.06 -0.13 -0.04 7.15 6.94 1xqwA1 TYR 16 HE2 0.05 0.04 -0.01 -0.04 6.85 6.89 1xqwA1 ILE 17 H -0.14 0.79 0.37 -0.55 8.25 8.72 1xqwA1 ILE 17 HA 0.09 0.09 0.97 -0.75 4.18 4.57 1xqwA1 ILE 17 HB 0.01 0.03 0.06 -0.04 1.89 1.96 1xqwA1 ILE 17 HG12 0.04 -0.00 -0.27 -0.04 1.49 1.22 1xqwA1 ILE 17 HG13 0.08 -0.04 -0.08 -0.04 1.21 1.13 1xqwA1 ILE 17 HG23 0.23 0.05 -0.21 -0.04 0.93 0.95 1xqwA1 ILE 17 HD13 0.21 0.04 -0.14 -0.04 0.88 0.95 1xqwA1 TYR 18 H 0.28 0.13 0.19 -0.55 8.29 8.34 1xqwA1 TYR 18 HA 0.10 0.30 0.90 -0.75 4.56 5.11 1xqwA1 TYR 18 HB2 0.27 0.09 0.00 -0.04 3.06 3.39 1xqwA1 TYR 18 HB3 0.11 -0.16 0.16 -0.04 2.98 3.05 1xqwA1 TYR 18 HD2 0.02 -0.09 -0.10 -0.04 7.15 6.94 1xqwA1 TYR 18 HE2 -0.27 -0.05 -0.14 -0.04 6.85 6.36 1xqwA1 TYR 19 H -0.80 0.55 0.39 -0.55 8.29 7.89 1xqwA1 TYR 19 HA -0.20 0.02 0.91 -0.75 4.56 4.55 1xqwA1 TYR 19 HB2 -0.09 0.15 0.11 -0.04 3.06 3.19 1xqwA1 TYR 19 HB3 -0.09 -0.01 -0.17 -0.04 2.98 2.67 1xqwA1 TYR 19 HD2 -0.13 0.03 -0.23 -0.04 7.15 6.78 1xqwA1 TYR 19 HE2 -0.11 -0.01 -0.08 -0.04 6.85 6.62 1xqwA1 LYS 20 H 0.05 0.74 0.19 -0.55 8.42 8.86 1xqwA1 LYS 20 HA -0.12 0.27 0.89 -0.75 4.32 4.61 1xqwA1 LYS 20 HB2 -0.10 -0.02 -0.15 -0.04 1.87 1.56 1xqwA1 LYS 20 HB3 0.06 -0.12 0.06 -0.04 1.79 1.75 1xqwA1 LYS 20 HG2 0.24 -0.01 -0.20 -0.04 1.46 1.45 1xqwA1 LYS 20 HG3 0.09 0.09 -0.25 -0.04 1.46 1.35 1xqwA1 LYS 20 HD2 0.11 0.03 -0.11 -0.04 1.69 1.68 1xqwA1 LYS 20 HD3 0.16 0.02 -0.12 -0.04 1.68 1.70 1xqwA1 LYS 20 HE2 0.19 -0.08 -0.11 -0.04 2.99 2.95 1xqwA1 LYS 20 HE3 0.02 0.01 -0.08 -0.04 2.99 2.89 1xqwA1 LEU 21 H 0.10 0.72 0.24 -0.55 8.37 8.89 1xqwA1 LEU 21 HA 0.15 0.18 1.03 -0.75 4.35 4.95 1xqwA1 LEU 21 HB2 0.20 -0.00 0.03 -0.04 1.64 1.83 1xqwA1 LEU 21 HB3 0.15 0.03 0.24 -0.04 1.64 2.02 1xqwA1 LEU 21 HG 0.12 -0.06 -0.24 -0.04 1.64 1.41 1xqwA1 LEU 21 HD13 0.20 0.03 -0.20 -0.04 0.93 0.93 1xqwA1 LEU 21 HD23 0.16 0.01 -0.05 -0.04 0.89 0.97 1xqwA1 CYS 22 H 0.12 0.79 0.31 -0.55 8.50 9.18 1xqwA1 CYS 22 HA 0.10 0.09 0.86 -0.75 4.58 4.87 1xqwA1 CYS 22 HB2 0.16 -0.01 0.32 -0.04 2.97 3.40 1xqwA1 CYS 22 HB3 0.13 0.10 0.10 -0.04 2.97 3.26 1xqwA1 LYS 23 H 0.06 0.19 0.10 -0.55 8.42 8.21 1xqwA1 LYS 23 HA 0.01 0.13 0.98 -0.75 4.32 4.70 1xqwA1 LYS 23 HB2 0.02 -0.07 0.07 -0.04 1.87 1.85 1xqwA1 LYS 23 HB3 0.04 -0.01 -0.08 -0.04 1.79 1.70 1xqwA1 LYS 23 HG2 0.06 0.01 0.04 -0.04 1.46 1.53 1xqwA1 LYS 23 HG3 0.04 0.03 -0.11 -0.04 1.46 1.38 1xqwA1 LYS 23 HD2 0.08 -0.01 -0.06 -0.04 1.69 1.67 1xqwA1 LYS 23 HD3 0.06 0.01 -0.01 -0.04 1.68 1.70 1xqwA1 LYS 23 HE2 0.03 -0.01 -0.04 -0.04 2.99 2.93 1xqwA1 LYS 23 HE3 0.04 -0.02 -0.03 -0.04 2.99 2.93 1xqwA1 ALA 24 H -0.00 0.01 0.03 -0.55 8.40 7.90 1xqwA1 ALA 24 HA -0.00 -0.07 0.12 -0.75 4.34 3.64 1xqwA1 ALA 24 HB3 0.01 0.02 -0.06 -0.04 1.41 1.34 1xqwA1 PRO 25 HA 0.00 -0.05 0.35 -0.51 4.44 4.23 1xqwA1 PRO 25 HB2 -0.00 0.07 -0.03 -0.04 2.28 2.29 1xqwA1 PRO 25 HB3 0.00 -0.03 0.08 -0.04 2.02 2.04 1xqwA1 PRO 25 HG2 0.01 0.02 0.03 -0.04 2.03 2.04 1xqwA1 PRO 25 HG3 0.01 0.02 -0.04 -0.04 2.03 1.98 1xqwA1 PRO 25 HD2 0.00 0.11 0.26 -0.04 3.68 4.00 1xqwA1 PRO 25 HD3 0.01 0.22 0.11 -0.04 3.65 3.95 1xqwA1 GLU 26 H -0.00 0.08 0.11 -0.55 8.60 8.24 1xqwA1 GLU 26 HA -0.01 0.01 0.35 -0.75 4.29 3.88 1xqwA1 GLU 26 HB2 -0.01 0.16 -0.04 -0.04 2.09 2.16 1xqwA1 GLU 26 HB3 -0.01 0.04 0.10 -0.04 1.99 2.08 1xqwA1 GLU 26 HG2 -0.00 -0.10 -0.09 -0.04 2.34 2.10 1xqwA1 GLU 26 HG3 -0.01 0.03 -0.04 -0.04 2.34 2.28 1xqwA1 GLU 27 H -0.01 -0.04 -0.06 -0.55 8.60 7.94 1xqwA1 GLU 27 HA -0.03 0.14 0.35 -0.75 4.29 4.00 1xqwA1 GLU 27 HB2 -0.02 -0.16 0.05 -0.04 2.09 1.91 1xqwA1 GLU 27 HB3 -0.02 0.00 0.07 -0.04 1.99 2.00 1xqwA1 GLU 27 HG2 -0.05 0.05 -0.24 -0.04 2.34 2.07 1xqwA1 GLU 27 HG3 -0.05 -0.04 0.02 -0.04 2.34 2.23 1xqwA1 LYS 28 H -0.04 0.97 0.54 -0.55 8.42 9.34 1xqwA1 LYS 28 HA -0.02 0.09 0.86 -0.75 4.32 4.50 1xqwA1 LYS 28 HB2 -0.05 0.15 0.19 -0.04 1.87 2.13 1xqwA1 LYS 28 HB3 -0.03 -0.06 0.07 -0.04 1.79 1.73 1xqwA1 LYS 28 HG2 -0.03 0.11 -0.02 -0.04 1.46 1.49 1xqwA1 LYS 28 HG3 -0.04 -0.01 0.05 -0.04 1.46 1.43 1xqwA1 LYS 28 HD2 -0.02 -0.02 0.07 -0.04 1.69 1.68 1xqwA1 LYS 28 HD3 -0.02 0.03 0.04 -0.04 1.68 1.69 1xqwA1 LYS 28 HE2 -0.02 -0.00 -0.03 -0.04 2.99 2.90 1xqwA1 LYS 28 HE3 -0.02 -0.01 0.01 -0.04 2.99 2.92 1xqwA1 ALA 29 H -0.04 0.29 0.37 -0.55 8.40 8.47 1xqwA1 ALA 29 HA 0.01 0.13 0.50 -0.75 4.34 4.22 1xqwA1 ALA 29 HB3 0.11 0.04 -0.07 -0.04 1.41 1.44 1xqwA1 LYS 30 H -0.01 0.28 0.24 -0.55 8.42 8.37 1xqwA1 LYS 30 HA -0.15 0.21 1.01 -0.75 4.32 4.63 1xqwA1 LYS 30 HB2 -0.36 0.06 0.08 -0.04 1.87 1.60 1xqwA1 LYS 30 HB3 -0.61 -0.01 -0.06 -0.04 1.79 1.06 1xqwA1 LYS 30 HG2 -0.34 -0.03 -0.10 -0.04 1.46 0.95 1xqwA1 LYS 30 HG3 -0.23 -0.05 -0.22 -0.04 1.46 0.92 1xqwA1 LYS 30 HD2 -0.47 0.07 -0.07 -0.04 1.69 1.18 1xqwA1 LYS 30 HD3 -1.67 -0.00 -0.10 -0.04 1.68 -0.13 1xqwA1 LYS 30 HE2 -0.15 -0.01 -0.07 -0.04 2.99 2.72 1xqwA1 LYS 30 HE3 -0.10 0.04 -0.03 -0.04 2.99 2.86 1xqwA1 LEU 31 H -0.12 0.60 0.24 -0.55 8.37 8.55 1xqwA1 LEU 31 HA 0.03 0.27 1.02 -0.75 4.35 4.92 1xqwA1 LEU 31 HB2 -0.04 0.01 -0.20 -0.04 1.64 1.37 1xqwA1 LEU 31 HB3 -0.09 0.07 0.01 -0.04 1.64 1.59 1xqwA1 LEU 31 HG -0.07 -0.01 -0.53 -0.04 1.64 0.99 1xqwA1 LEU 31 HD13 0.04 0.02 -0.30 -0.04 0.93 0.65 1xqwA1 LEU 31 HD23 -0.08 -0.03 -0.19 -0.04 0.89 0.55 1xqwA1 MET 32 H -0.01 0.62 0.30 -0.55 8.47 8.83 1xqwA1 MET 32 HA -0.01 0.10 0.85 -0.75 4.52 4.70 1xqwA1 MET 32 HB2 -0.05 0.02 0.12 -0.04 2.15 2.19 1xqwA1 MET 32 HB3 -0.00 -0.01 -0.01 -0.04 2.03 1.97 1xqwA1 MET 32 HG2 0.14 -0.02 -0.08 -0.04 2.63 2.63 1xqwA1 MET 32 HG3 0.03 0.05 -0.08 -0.04 2.56 2.53 1xqwA1 MET 32 HE3 -0.13 0.01 -0.11 -0.04 2.10 1.84 1xqwA1 THR 33 H 0.04 0.43 0.31 -0.55 8.28 8.50 1xqwA1 THR 33 HA -0.01 0.31 1.11 -0.75 4.39 5.04 1xqwA1 THR 33 HB 0.01 -0.12 -0.04 -0.04 4.32 4.13 1xqwA1 THR 33 HG23 -0.16 0.01 -0.24 -0.04 1.22 0.80 1xqwA1 MET 34 H -0.01 0.57 0.34 -0.55 8.47 8.82 1xqwA1 MET 34 HA -0.18 0.15 1.04 -0.75 4.52 4.78 1xqwA1 MET 34 HB2 -0.07 -0.04 0.26 -0.04 2.15 2.26 1xqwA1 MET 34 HB3 -0.15 -0.02 0.10 -0.04 2.03 1.92 1xqwA1 MET 34 HG2 0.07 0.03 -0.12 -0.04 2.63 2.57 1xqwA1 MET 34 HG3 0.00 0.03 -0.35 -0.04 2.56 2.21 1xqwA1 MET 34 HE3 -0.06 0.02 -0.14 -0.04 2.10 1.88 1xqwA1 HIS 35 H -0.20 0.17 0.10 -0.55 8.41 7.94 1xqwA1 HIS 35 HA -0.06 0.05 0.46 -0.75 4.63 4.33 1xqwA1 HIS 35 HB2 0.11 -0.04 0.09 -0.04 3.26 3.38 1xqwA1 HIS 35 HB3 -0.10 0.00 -0.04 -0.04 3.20 3.02 1xqwA1 HIS 35 HD2 -0.21 0.32 0.12 -0.04 6.97 7.15 1xqwA1 HIS 35 HE1 -0.13 0.01 -0.14 -0.04 7.75 7.44 1xqwA1 GLY 36 H 0.58 0.07 0.12 -0.55 8.43 8.65 1xqwA1 GLY 36 HA2 0.28 0.04 0.74 -0.51 4.01 4.56 1xqwA1 GLY 36 HA3 0.24 0.02 0.45 -0.51 4.01 4.21 1xqwA1 GLY 37 H 0.16 0.19 0.08 -0.55 8.43 8.32 1xqwA1 GLY 37 HA2 0.08 0.11 0.15 -0.51 4.01 3.84 1xqwA1 GLY 37 HA3 0.07 -0.07 0.50 -0.51 4.01 3.99 1xqwA1 PRO 38 HA -0.39 0.09 -0.01 -0.51 4.44 3.63 1xqwA1 PRO 38 HB2 -0.42 0.08 -0.19 -0.04 2.28 1.71 1xqwA1 PRO 38 HB3 -1.05 0.04 -0.09 -0.04 2.02 0.88 1xqwA1 PRO 38 HG2 -0.58 0.08 -0.09 -0.04 2.03 1.39 1xqwA1 PRO 38 HG3 -2.24 -0.02 -0.08 -0.04 2.03 -0.34 1xqwA1 PRO 38 HD2 -0.22 0.10 0.08 -0.04 3.68 3.59 1xqwA1 PRO 38 HD3 -0.21 0.14 0.30 -0.04 3.65 3.84 1xqwA1 GLY 39 H -0.05 0.15 0.05 -0.55 8.43 8.04 1xqwA1 GLY 39 HA2 -0.09 0.08 0.23 -0.51 4.01 3.72 1xqwA1 GLY 39 HA3 0.04 0.14 0.81 -0.51 4.01 4.49 1xqwA1 MET 40 H 0.09 0.17 0.03 -0.55 8.47 8.21 1xqwA1 MET 40 HA -0.10 0.28 0.62 -0.75 4.52 4.56 1xqwA1 MET 40 HB2 0.23 0.12 0.00 -0.04 2.15 2.46 1xqwA1 MET 40 HB3 0.06 -0.15 0.17 -0.04 2.03 2.07 1xqwA1 MET 40 HG2 -0.10 -0.01 -0.29 -0.04 2.63 2.19 1xqwA1 MET 40 HG3 -0.02 -0.15 -0.33 -0.04 2.56 2.01 1xqwA1 MET 40 HE3 -0.48 0.02 -0.08 -0.04 2.10 1.52 1xqwA1 SER 41 H -0.13 0.28 0.21 -0.55 8.46 8.26 1xqwA1 SER 41 HA -0.69 0.12 0.43 -0.75 4.49 3.59 1xqwA1 SER 41 HB2 -0.28 -0.05 0.14 -0.04 3.95 3.72 1xqwA1 SER 41 HB3 -0.35 0.25 -0.09 -0.04 3.93 3.70 1xqwA1 HIS 42 H 0.04 0.22 0.05 -0.55 8.41 8.17 1xqwA1 HIS 42 HA -0.06 0.08 0.43 -0.75 4.63 4.33 1xqwA1 HIS 42 HB2 0.20 0.03 0.07 -0.04 3.26 3.51 1xqwA1 HIS 42 HB3 0.09 0.08 -0.15 -0.04 3.20 3.18 1xqwA1 HIS 42 HD2 -0.41 0.04 -0.20 -0.04 6.97 6.35 1xqwA1 HIS 42 HE1 0.04 0.07 -0.09 -0.04 7.75 7.73 1xqwA1 ASP 43 H -0.46 0.06 -0.29 -0.55 8.40 7.17 1xqwA1 ASP 43 HA -0.68 0.09 0.27 -0.75 4.63 3.55 1xqwA1 ASP 43 HB2 -0.06 -0.03 0.02 -0.04 2.71 2.59 1xqwA1 ASP 43 HB3 -0.11 0.06 0.03 -0.04 2.70 2.64 1xqwA1 TYR 44 H 0.08 0.15 -0.23 -0.55 8.29 7.74 1xqwA1 TYR 44 HA 0.15 0.02 0.14 -0.75 4.56 4.12 1xqwA1 TYR 44 HB2 0.05 -0.03 0.08 -0.04 3.06 3.12 1xqwA1 TYR 44 HB3 -0.05 0.04 0.09 -0.04 2.98 3.02 1xqwA1 TYR 44 HD2 0.03 -0.01 -0.02 -0.04 7.15 7.11 1xqwA1 TYR 44 HE2 -0.02 -0.04 -0.00 -0.04 6.85 6.75 1xqwA1 LEU 45 H -0.28 0.66 -0.41 -0.55 8.37 7.81 1xqwA1 LEU 45 HA -0.17 0.13 0.79 -0.75 4.35 4.35 1xqwA1 LEU 45 HB2 0.04 0.17 0.03 -0.04 1.64 1.84 1xqwA1 LEU 45 HB3 0.12 0.01 0.05 -0.04 1.64 1.77 1xqwA1 LEU 45 HG -0.81 -0.08 -0.09 -0.04 1.64 0.62 1xqwA1 LEU 45 HD13 -0.02 0.02 -0.20 -0.04 0.93 0.68 1xqwA1 LEU 45 HD23 -0.24 0.01 -0.11 -0.04 0.89 0.51 1xqwA1 LEU 46 H -0.06 0.50 -0.14 -0.55 8.37 8.12 1xqwA1 LEU 46 HA -0.53 0.08 0.27 -0.75 4.35 3.42 1xqwA1 LEU 46 HB2 0.09 0.02 0.09 -0.04 1.64 1.80 1xqwA1 LEU 46 HB3 -0.07 0.02 0.03 -0.04 1.64 1.58 1xqwA1 LEU 46 HG -0.39 0.02 0.07 -0.04 1.64 1.30 1xqwA1 LEU 46 HD13 -0.10 -0.01 0.02 -0.04 0.93 0.79 1xqwA1 LEU 46 HD23 -0.60 0.00 -0.05 -0.04 0.89 0.20 1xqwA1 SER 47 H -0.46 0.11 -0.57 -0.55 8.46 7.00 1xqwA1 SER 47 HA -0.32 0.08 0.36 -0.75 4.49 3.86 1xqwA1 SER 47 HB2 -0.81 0.07 0.10 -0.04 3.95 3.28 1xqwA1 SER 47 HB3 -2.44 -0.05 0.03 -0.04 3.93 1.42 1xqwA1 LEU 48 H -0.06 0.63 -0.30 -0.55 8.37 8.09 1xqwA1 LEU 48 HA -0.01 0.05 0.44 -0.75 4.35 4.09 1xqwA1 LEU 48 HB2 0.21 0.17 0.02 -0.04 1.64 2.00 1xqwA1 LEU 48 HB3 0.04 0.03 -0.03 -0.04 1.64 1.64 1xqwA1 LEU 48 HG 0.16 -0.01 -0.05 -0.04 1.64 1.70 1xqwA1 LEU 48 HD13 -0.12 -0.02 -0.04 -0.04 0.93 0.71 1xqwA1 LEU 48 HD23 0.07 -0.00 -0.09 -0.04 0.89 0.82 1xqwA1 ARG 49 H 0.13 0.51 -0.43 -0.55 8.46 8.11 1xqwA1 ARG 49 HA 0.22 0.08 0.37 -0.75 4.34 4.25 1xqwA1 ARG 49 HB2 0.20 -0.06 0.12 -0.04 1.90 2.12 1xqwA1 ARG 49 HB3 0.06 0.10 0.11 -0.04 1.80 2.03 1xqwA1 ARG 49 HG2 0.07 0.01 -0.16 -0.04 1.67 1.55 1xqwA1 ARG 49 HG3 0.15 0.02 0.07 -0.04 1.67 1.87 1xqwA1 ARG 49 HD2 0.06 0.03 -0.03 -0.04 3.22 3.24 1xqwA1 ARG 49 HD3 0.09 -0.06 0.00 -0.04 3.22 3.21 1xqwA1 ASP 50 H -0.00 0.31 -0.47 -0.55 8.40 7.69 1xqwA1 ASP 50 HA 0.01 0.05 0.33 -0.75 4.63 4.26 1xqwA1 ASP 50 HB2 -0.03 0.04 0.03 -0.04 2.71 2.72 1xqwA1 ASP 50 HB3 -0.01 -0.02 -0.02 -0.04 2.70 2.60 1xqwA1 MET 51 H -0.00 0.46 -0.39 -0.55 8.47 7.99 1xqwA1 MET 51 HA -0.03 0.01 0.35 -0.75 4.52 4.10 1xqwA1 MET 51 HB2 -0.04 0.18 0.01 -0.04 2.15 2.26 1xqwA1 MET 51 HB3 -0.06 -0.01 0.01 -0.04 2.03 1.92 1xqwA1 MET 51 HG2 -0.05 -0.00 0.00 -0.04 2.63 2.53 1xqwA1 MET 51 HG3 -0.03 -0.03 0.06 -0.04 2.56 2.51 1xqwA1 MET 51 HE3 -0.04 -0.00 -0.06 -0.04 2.10 1.96 1xqwA1 THR 52 H 0.01 0.47 -0.42 -0.55 8.28 7.79 1xqwA1 THR 52 HA -0.02 0.27 0.36 -0.75 4.39 4.25 1xqwA1 THR 52 HB 0.01 0.29 -0.03 -0.04 4.32 4.55 1xqwA1 THR 52 HG23 0.04 -0.00 0.09 -0.04 1.22 1.31 1xqwA1 LYS 53 H -0.00 0.41 -0.25 -0.55 8.42 8.02 1xqwA1 LYS 53 HA -0.00 0.10 0.47 -0.75 4.32 4.13 1xqwA1 LYS 53 HB2 -0.00 -0.05 0.10 -0.04 1.87 1.88 1xqwA1 LYS 53 HB3 0.00 -0.03 0.11 -0.04 1.79 1.83 1xqwA1 LYS 53 HG2 -0.01 0.49 0.14 -0.04 1.46 2.04 1xqwA1 LYS 53 HG3 -0.01 -0.04 -0.25 -0.04 1.46 1.12 1xqwA1 LYS 53 HD2 -0.00 -0.05 -0.02 -0.04 1.69 1.57 1xqwA1 LYS 53 HD3 -0.00 -0.04 0.04 -0.04 1.68 1.64 1xqwA1 LYS 53 HE2 -0.01 0.02 -0.09 -0.04 2.99 2.87 1xqwA1 LYS 53 HE3 -0.01 -0.02 -0.08 -0.04 2.99 2.84 1xqwA1 GLU 54 H -0.03 0.41 -0.54 -0.55 8.60 7.89 1xqwA1 GLU 54 HA -0.03 0.15 0.74 -0.75 4.29 4.40 1xqwA1 GLU 54 HB2 -0.05 0.10 0.08 -0.04 2.09 2.18 1xqwA1 GLU 54 HB3 -0.05 -0.02 0.14 -0.04 1.99 2.02 1xqwA1 GLU 54 HG2 -0.03 -0.03 -0.09 -0.04 2.34 2.15 1xqwA1 GLU 54 HG3 -0.04 -0.05 -0.05 -0.04 2.34 2.16 1xqwA1 GLY 55 H -0.02 0.38 -0.47 -0.55 8.43 7.77 1xqwA1 GLY 55 HA2 -0.03 0.29 0.21 -0.51 4.01 3.97 1xqwA1 GLY 55 HA3 -0.04 0.08 0.55 -0.51 4.01 4.10 1xqwA1 ILE 56 H -0.04 0.29 -0.19 -0.55 8.25 7.76 1xqwA1 ILE 56 HA -0.07 0.18 1.03 -0.75 4.18 4.56 1xqwA1 ILE 56 HB -0.07 0.02 -0.13 -0.04 1.89 1.66 1xqwA1 ILE 56 HG12 -0.09 0.11 -0.37 -0.04 1.49 1.10 1xqwA1 ILE 56 HG13 -0.14 -0.08 -0.14 -0.04 1.21 0.80 1xqwA1 ILE 56 HG23 -0.11 -0.02 -0.37 -0.04 0.93 0.39 1xqwA1 ILE 56 HD13 -0.16 0.02 -0.22 -0.04 0.88 0.48 1xqwA1 THR 57 H -0.07 0.60 0.31 -0.55 8.28 8.58 1xqwA1 THR 57 HA -0.03 0.20 0.68 -0.75 4.39 4.49 1xqwA1 THR 57 HB -0.11 0.04 0.20 -0.04 4.32 4.41 1xqwA1 THR 57 HG23 -0.03 -0.01 -0.31 -0.04 1.22 0.83 1xqwA1 VAL 58 H -0.03 0.73 0.35 -0.55 8.24 8.74 1xqwA1 VAL 58 HA -0.17 0.27 1.08 -0.75 4.13 4.56 1xqwA1 VAL 58 HB -0.52 -0.06 -0.11 -0.04 2.12 1.39 1xqwA1 VAL 58 HG13 -0.08 0.09 -0.24 -0.04 0.97 0.69 1xqwA1 VAL 58 HG23 0.04 -0.00 0.10 -0.04 0.95 1.04 1xqwA1 LEU 59 H -0.18 0.84 0.35 -0.55 8.37 8.84 1xqwA1 LEU 59 HA 0.02 0.14 1.06 -0.75 4.35 4.82 1xqwA1 LEU 59 HB2 0.23 0.02 -0.07 -0.04 1.64 1.77 1xqwA1 LEU 59 HB3 0.06 -0.02 0.13 -0.04 1.64 1.76 1xqwA1 LEU 59 HG 0.08 -0.06 -0.40 -0.04 1.64 1.22 1xqwA1 LEU 59 HD13 0.01 0.01 -0.12 -0.04 0.93 0.79 1xqwA1 LEU 59 HD23 -0.06 -0.00 -0.15 -0.04 0.89 0.64 1xqwA1 PHE 60 H 0.19 0.87 0.40 -0.55 8.34 9.25 1xqwA1 PHE 60 HA 0.15 0.13 0.90 -0.75 4.62 5.04 1xqwA1 PHE 60 HB2 0.02 0.05 0.13 -0.04 3.15 3.31 1xqwA1 PHE 60 HB3 0.16 -0.16 0.02 -0.04 3.06 3.04 1xqwA1 PHE 60 HD2 0.11 0.03 -0.06 -0.04 7.28 7.32 1xqwA1 PHE 60 HE2 0.03 0.05 -0.18 -0.04 7.38 7.23 1xqwA1 PHE 60 HZ 0.01 -0.06 -0.22 -0.04 7.32 7.01 1xqwA1 TYR 61 H 0.26 0.21 0.21 -0.55 8.29 8.42 1xqwA1 TYR 61 HA 0.06 0.06 0.52 -0.75 4.56 4.46 1xqwA1 TYR 61 HB2 0.10 0.21 0.13 -0.04 3.06 3.46 1xqwA1 TYR 61 HB3 0.06 0.13 -0.21 -0.04 2.98 2.92 1xqwA1 TYR 61 HD2 0.06 0.08 -0.30 -0.04 7.15 6.94 1xqwA1 TYR 61 HE2 0.00 0.01 -0.11 -0.04 6.85 6.71 1xqwA1 ASP 62 H 0.31 0.56 0.25 -0.55 8.40 8.97 1xqwA1 ASP 62 HA 0.01 -0.10 0.75 -0.75 4.63 4.53 1xqwA1 ASP 62 HB2 0.16 0.02 0.28 -0.04 2.71 3.13 1xqwA1 ASP 62 HB3 -0.06 0.26 -0.12 -0.04 2.70 2.74 1xqwA1 GLN 63 H 0.55 0.00 0.07 -0.55 8.47 8.55 1xqwA1 GLN 63 HA 0.26 0.11 0.31 -0.75 4.36 4.28 1xqwA1 GLN 63 HB2 -0.11 -0.07 0.02 -0.04 2.15 1.94 1xqwA1 GLN 63 HB3 -0.18 0.01 0.09 -0.04 2.02 1.90 1xqwA1 GLN 63 HG2 0.01 0.06 0.02 -0.04 2.40 2.45 1xqwA1 GLN 63 HG3 -0.55 0.02 0.01 -0.04 2.39 1.82 1xqwA1 GLN 63 HE21 -0.72 0.34 -0.00 -0.04 6.97 6.54 1xqwA1 GLN 63 HE22 -0.79 -0.01 0.12 -0.04 7.69 6.96 1xqwA1 PHE 64 H 0.34 0.07 0.10 -0.55 8.34 8.29 1xqwA1 PHE 64 HA 0.12 0.15 0.34 -0.75 4.62 4.47 1xqwA1 PHE 64 HB2 0.13 0.06 0.03 -0.04 3.15 3.33 1xqwA1 PHE 64 HB3 0.28 -0.01 0.08 -0.04 3.06 3.38 1xqwA1 PHE 64 HD2 -0.07 0.01 -0.14 -0.04 7.28 7.05 1xqwA1 PHE 64 HE2 -0.25 -0.05 -0.04 -0.04 7.38 7.00 1xqwA1 PHE 64 HZ 0.02 -0.03 -0.10 -0.04 7.32 7.16 1xqwA1 GLY 65 H 0.17 0.59 -0.01 -0.55 8.43 8.63 1xqwA1 GLY 65 HA2 0.09 0.04 0.11 -0.51 4.01 3.73 1xqwA1 GLY 65 HA3 -0.05 -0.07 0.33 -0.51 4.01 3.72 1xqwA1 CYS 66 H -0.04 0.49 -0.62 -0.55 8.50 7.78 1xqwA1 CYS 66 HA -0.11 0.19 0.89 -0.75 4.58 4.80 1xqwA1 CYS 66 HB2 -0.04 0.04 -0.16 -0.04 2.97 2.77 1xqwA1 CYS 66 HB3 -0.20 0.12 -0.12 -0.04 2.97 2.73 1xqwA1 GLY 67 H -0.31 0.30 0.14 -0.55 8.43 8.02 1xqwA1 GLY 67 HA2 -1.67 0.05 0.37 -0.51 4.01 2.25 1xqwA1 GLY 67 HA3 -0.72 -0.21 0.45 -0.51 4.01 3.02 1xqwA1 ARG 68 H -0.28 -0.02 0.28 -0.55 8.46 7.88 1xqwA1 ARG 68 HA -0.05 0.19 0.65 -0.75 4.34 4.38 1xqwA1 ARG 68 HB2 -0.19 -0.05 0.06 -0.04 1.90 1.69 1xqwA1 ARG 68 HB3 -0.10 0.05 0.11 -0.04 1.80 1.81 1xqwA1 ARG 68 HG2 -0.14 0.07 -0.04 -0.04 1.67 1.53 1xqwA1 ARG 68 HG3 -0.36 -0.16 0.01 -0.04 1.67 1.11 1xqwA1 ARG 68 HD2 -1.54 -0.06 -0.01 -0.04 3.22 1.57 1xqwA1 ARG 68 HD3 -0.85 0.07 -0.02 -0.04 3.22 2.38 1xqwA1 SER 69 H 0.03 0.44 0.07 -0.55 8.46 8.45 1xqwA1 SER 69 HA 0.28 0.07 0.63 -0.75 4.49 4.71 1xqwA1 SER 69 HB2 0.11 0.14 0.06 -0.04 3.95 4.22 1xqwA1 SER 69 HB3 0.16 0.04 0.12 -0.04 3.93 4.22 1xqwA1 GLU 70 H 0.19 0.44 0.26 -0.55 8.60 8.95 1xqwA1 GLU 70 HA 0.16 0.11 0.43 -0.75 4.29 4.23 1xqwA1 GLU 70 HB2 0.16 0.02 0.12 -0.04 2.09 2.35 1xqwA1 GLU 70 HB3 0.23 0.02 0.16 -0.04 1.99 2.36 1xqwA1 GLU 70 HG2 0.18 0.03 0.07 -0.04 2.34 2.58 1xqwA1 GLU 70 HG3 0.17 0.03 -0.44 -0.04 2.34 2.06 1xqwA1 GLU 71 H 0.14 0.16 0.18 -0.55 8.60 8.53 1xqwA1 GLU 71 HA 0.21 0.02 0.79 -0.75 4.29 4.55 1xqwA1 GLU 71 HB2 0.17 0.01 0.13 -0.04 2.09 2.36 1xqwA1 GLU 71 HB3 0.16 -0.01 0.18 -0.04 1.99 2.27 1xqwA1 GLU 71 HG2 0.30 0.22 -0.21 -0.04 2.34 2.61 1xqwA1 GLU 71 HG3 0.53 -0.04 -0.01 -0.04 2.34 2.79 1xqwA1 PRO 72 HA 0.10 0.13 0.53 -0.51 4.44 4.69 1xqwA1 PRO 72 HB2 -0.16 -0.02 0.07 -0.04 2.28 2.13 1xqwA1 PRO 72 HB3 0.05 0.02 -0.01 -0.04 2.02 2.05 1xqwA1 PRO 72 HG2 0.20 0.10 -0.29 -0.04 2.03 1.99 1xqwA1 PRO 72 HG3 -0.22 0.03 -0.09 -0.04 2.03 1.71 1xqwA1 PRO 72 HD2 0.34 0.07 0.05 -0.04 3.68 4.09 1xqwA1 PRO 72 HD3 0.31 0.12 0.13 -0.04 3.65 4.17 1xqwA1 ASP 73 H -0.02 0.11 0.10 -0.55 8.40 8.04 1xqwA1 ASP 73 HA -0.03 0.12 0.43 -0.75 4.63 4.41 1xqwA1 ASP 73 HB2 -0.03 0.10 0.12 -0.04 2.71 2.86 1xqwA1 ASP 73 HB3 -0.07 -0.01 0.08 -0.04 2.70 2.66 1xqwA1 GLN 74 H -0.18 0.19 0.16 -0.55 8.47 8.09 1xqwA1 GLN 74 HA -1.09 0.11 0.32 -0.75 4.36 2.94 1xqwA1 GLN 74 HB2 -0.20 -0.03 0.09 -0.04 2.15 1.97 1xqwA1 GLN 74 HB3 -0.32 0.06 0.01 -0.04 2.02 1.72 1xqwA1 GLN 74 HG2 -0.30 -0.00 0.10 -0.04 2.40 2.15 1xqwA1 GLN 74 HG3 -0.20 0.04 0.05 -0.04 2.39 2.24 1xqwA1 GLN 74 HE21 -0.40 -0.00 -0.03 -0.04 6.97 6.49 1xqwA1 GLN 74 HE22 -0.54 0.02 -0.02 -0.04 7.69 7.11 1xqwA1 SER 75 H -0.12 0.05 -0.37 -0.55 8.46 7.47 1xqwA1 SER 75 HA -0.06 0.12 0.36 -0.75 4.49 4.16 1xqwA1 SER 75 HB2 -0.04 0.04 0.07 -0.04 3.95 3.98 1xqwA1 SER 75 HB3 -0.06 -0.01 0.05 -0.04 3.93 3.87 1xqwA1 LYS 76 H -0.10 0.66 -0.49 -0.55 8.42 7.94 1xqwA1 LYS 76 HA -0.23 0.14 0.76 -0.75 4.32 4.24 1xqwA1 LYS 76 HB2 -0.49 0.14 0.00 -0.04 1.87 1.48 1xqwA1 LYS 76 HB3 -1.77 -0.06 0.13 -0.04 1.79 0.04 1xqwA1 LYS 76 HG2 -0.31 0.03 -0.06 -0.04 1.46 1.08 1xqwA1 LYS 76 HG3 -0.21 -0.09 -0.17 -0.04 1.46 0.95 1xqwA1 LYS 76 HD2 -0.24 -0.15 0.04 -0.04 1.69 1.30 1xqwA1 LYS 76 HD3 -0.57 0.03 0.01 -0.04 1.68 1.11 1xqwA1 LYS 76 HE2 0.01 0.03 -0.02 -0.04 2.99 2.97 1xqwA1 LYS 76 HE3 -0.06 -0.03 -0.02 -0.04 2.99 2.84 1xqwA1 PHE 77 H 0.19 0.52 -0.39 -0.55 8.34 8.10 1xqwA1 PHE 77 HA 0.17 0.06 0.49 -0.75 4.62 4.58 1xqwA1 PHE 77 HB2 0.04 0.21 0.18 -0.04 3.15 3.53 1xqwA1 PHE 77 HB3 0.12 -0.06 0.11 -0.04 3.06 3.19 1xqwA1 PHE 77 HD2 0.01 -0.06 -0.21 -0.04 7.28 6.97 1xqwA1 PHE 77 HE2 0.07 0.06 -0.26 -0.04 7.38 7.21 1xqwA1 PHE 77 HZ 0.09 -0.00 -0.07 -0.04 7.32 7.30 1xqwA1 THR 78 H 0.04 0.55 -0.11 -0.55 8.28 8.21 1xqwA1 THR 78 HA 0.16 0.27 0.85 -0.75 4.39 4.91 1xqwA1 THR 78 HB 0.13 -0.06 0.10 -0.04 4.32 4.45 1xqwA1 THR 78 HG23 0.09 0.06 -0.32 -0.04 1.22 1.00 1xqwA1 ILE 79 H 0.10 0.24 0.14 -0.55 8.25 8.18 1xqwA1 ILE 79 HA 0.18 0.10 0.45 -0.75 4.18 4.17 1xqwA1 ILE 79 HB -0.04 0.02 0.10 -0.04 1.89 1.93 1xqwA1 ILE 79 HG12 -0.00 0.01 -0.04 -0.04 1.49 1.42 1xqwA1 ILE 79 HG13 -0.08 -0.01 0.02 -0.04 1.21 1.10 1xqwA1 ILE 79 HG23 -0.16 0.02 -0.10 -0.04 0.93 0.64 1xqwA1 ILE 79 HD13 -1.46 0.02 -0.03 -0.04 0.88 -0.64 1xqwA1 ASP 80 H 0.15 0.12 -0.06 -0.55 8.40 8.06 1xqwA1 ASP 80 HA 0.13 0.12 0.36 -0.75 4.63 4.48 1xqwA1 ASP 80 HB2 0.13 -0.02 0.06 -0.04 2.71 2.83 1xqwA1 ASP 80 HB3 0.10 0.09 -0.01 -0.04 2.70 2.83 1xqwA1 TYR 81 H 0.19 0.07 -0.39 -0.55 8.29 7.61 1xqwA1 TYR 81 HA -0.01 0.07 0.42 -0.75 4.56 4.28 1xqwA1 TYR 81 HB2 -0.10 -0.03 0.12 -0.04 3.06 3.00 1xqwA1 TYR 81 HB3 -0.26 0.17 0.16 -0.04 2.98 3.01 1xqwA1 TYR 81 HD2 -0.67 0.00 -0.03 -0.04 7.15 6.42 1xqwA1 TYR 81 HE2 -0.15 0.00 -0.00 -0.04 6.85 6.66 1xqwA1 GLY 82 H 0.25 0.35 -0.21 -0.55 8.43 8.27 1xqwA1 GLY 82 HA2 0.32 -0.03 0.44 -0.51 4.01 4.23 1xqwA1 GLY 82 HA3 0.34 0.03 0.32 -0.51 4.01 4.19 1xqwA1 VAL 83 H 0.13 0.47 -0.25 -0.55 8.24 8.04 1xqwA1 VAL 83 HA 0.25 0.04 0.42 -0.75 4.13 4.08 1xqwA1 VAL 83 HB 0.14 0.15 0.14 -0.04 2.12 2.50 1xqwA1 VAL 83 HG13 0.25 0.00 -0.15 -0.04 0.97 1.03 1xqwA1 VAL 83 HG23 0.16 0.05 -0.08 -0.04 0.95 1.04 1xqwA1 GLU 84 H 0.03 0.44 -0.05 -0.55 8.60 8.47 1xqwA1 GLU 84 HA 0.04 0.05 0.42 -0.75 4.29 4.05 1xqwA1 GLU 84 HB2 -0.17 0.07 0.15 -0.04 2.09 2.10 1xqwA1 GLU 84 HB3 -0.07 -0.02 0.05 -0.04 1.99 1.92 1xqwA1 GLU 84 HG2 0.06 0.17 0.10 -0.04 2.34 2.63 1xqwA1 GLU 84 HG3 0.03 -0.02 0.02 -0.04 2.34 2.33 1xqwA1 GLU 85 H -0.21 0.57 -0.20 -0.55 8.60 8.21 1xqwA1 GLU 85 HA -0.20 -0.06 0.43 -0.75 4.29 3.70 1xqwA1 GLU 85 HB2 -0.40 0.09 0.13 -0.04 2.09 1.87 1xqwA1 GLU 85 HB3 0.02 0.13 0.16 -0.04 1.99 2.27 1xqwA1 GLU 85 HG2 0.03 0.03 -0.15 -0.04 2.34 2.21 1xqwA1 GLU 85 HG3 -0.03 -0.08 0.05 -0.04 2.34 2.23 1xqwA1 ALA 86 H 0.02 0.49 -0.28 -0.55 8.40 8.09 1xqwA1 ALA 86 HA -0.20 -0.02 0.38 -0.75 4.34 3.74 1xqwA1 ALA 86 HB3 0.04 0.04 0.08 -0.04 1.41 1.53 1xqwA1 GLU 87 H 0.02 0.52 -0.06 -0.55 8.60 8.53 1xqwA1 GLU 87 HA -0.06 0.07 0.44 -0.75 4.29 3.98 1xqwA1 GLU 87 HB2 -0.60 0.01 0.08 -0.04 2.09 1.54 1xqwA1 GLU 87 HB3 -0.33 0.03 0.15 -0.04 1.99 1.80 1xqwA1 GLU 87 HG2 -1.12 -0.00 -0.03 -0.04 2.34 1.14 1xqwA1 GLU 87 HG3 -0.42 -0.01 -0.22 -0.04 2.34 1.64 1xqwA1 ALA 88 H -0.16 0.55 -0.20 -0.55 8.40 8.03 1xqwA1 ALA 88 HA -0.18 0.02 0.38 -0.75 4.34 3.80 1xqwA1 ALA 88 HB3 -0.15 0.02 0.10 -0.04 1.41 1.33 1xqwA1 LEU 89 H -0.25 0.43 -0.23 -0.55 8.37 7.77 1xqwA1 LEU 89 HA -0.34 0.04 0.32 -0.75 4.35 3.61 1xqwA1 LEU 89 HB2 -0.40 -0.02 0.04 -0.04 1.64 1.21 1xqwA1 LEU 89 HB3 -0.45 0.11 0.07 -0.04 1.64 1.32 1xqwA1 LEU 89 HG -0.54 0.02 -0.28 -0.04 1.64 0.80 1xqwA1 LEU 89 HD13 -0.61 -0.01 -0.10 -0.04 0.93 0.17 1xqwA1 LEU 89 HD23 -0.82 -0.02 -0.14 -0.04 0.89 -0.14 1xqwA1 ARG 90 H -0.25 0.50 -0.16 -0.55 8.46 8.00 1xqwA1 ARG 90 HA -0.20 -0.02 0.29 -0.75 4.34 3.65 1xqwA1 ARG 90 HB2 -0.11 -0.03 0.05 -0.04 1.90 1.77 1xqwA1 ARG 90 HB3 -0.14 0.07 0.14 -0.04 1.80 1.82 1xqwA1 ARG 90 HG2 0.05 0.02 -0.30 -0.04 1.67 1.40 1xqwA1 ARG 90 HG3 0.13 -0.07 -0.07 -0.04 1.67 1.62 1xqwA1 ARG 90 HD2 0.04 0.19 -0.03 -0.04 3.22 3.39 1xqwA1 ARG 90 HD3 0.04 -0.09 -0.06 -0.04 3.22 3.06 1xqwA1 SER 91 H -0.22 0.62 -0.10 -0.55 8.46 8.21 1xqwA1 SER 91 HA -0.14 0.32 0.53 -0.75 4.49 4.44 1xqwA1 SER 91 HB2 -0.23 0.03 0.11 -0.04 3.95 3.82 1xqwA1 SER 91 HB3 -0.19 0.02 0.16 -0.04 3.93 3.88 1xqwA1 LYS 92 H -0.23 0.68 -0.08 -0.55 8.42 8.24 1xqwA1 LYS 92 HA -0.16 0.01 0.40 -0.75 4.32 3.82 1xqwA1 LYS 92 HB2 -0.18 0.09 0.16 -0.04 1.87 1.90 1xqwA1 LYS 92 HB3 -0.24 -0.01 0.09 -0.04 1.79 1.59 1xqwA1 LYS 92 HG2 -0.14 -0.01 0.07 -0.04 1.46 1.34 1xqwA1 LYS 92 HG3 -0.14 -0.02 0.15 -0.04 1.46 1.41 1xqwA1 LYS 92 HD2 -0.11 0.02 0.00 -0.04 1.69 1.56 1xqwA1 LYS 92 HD3 -0.11 -0.02 0.01 -0.04 1.68 1.51 1xqwA1 LYS 92 HE2 -0.08 -0.00 0.02 -0.04 2.99 2.88 1xqwA1 LYS 92 HE3 -0.08 -0.01 0.02 -0.04 2.99 2.88 1xqwA1 LEU 93 H -0.33 0.10 -1.07 -0.55 8.37 6.52 1xqwA1 LEU 93 HA -0.39 0.07 0.72 -0.75 4.35 4.00 1xqwA1 LEU 93 HB2 -0.76 0.49 -0.12 -0.04 1.64 1.21 1xqwA1 LEU 93 HB3 -1.78 -0.04 -0.09 -0.04 1.64 -0.31 1xqwA1 LEU 93 HG -0.61 -0.07 0.01 -0.04 1.64 0.93 1xqwA1 LEU 93 HD13 -0.61 0.01 0.02 -0.04 0.93 0.32 1xqwA1 LEU 93 HD23 -0.90 -0.04 -0.13 -0.04 0.89 -0.22 1xqwA1 PHE 94 H -0.30 0.75 0.23 -0.55 8.34 8.47 1xqwA1 PHE 94 HA -0.07 0.14 0.92 -0.75 4.62 4.86 1xqwA1 PHE 94 HB2 -0.09 0.16 -0.02 -0.04 3.15 3.16 1xqwA1 PHE 94 HB3 -0.06 -0.08 0.09 -0.04 3.06 2.97 1xqwA1 PHE 94 HD2 -0.09 0.07 -0.11 -0.04 7.28 7.11 1xqwA1 PHE 94 HE2 -0.10 -0.05 -0.15 -0.04 7.38 7.04 1xqwA1 PHE 94 HZ -0.10 -0.08 -0.17 -0.04 7.32 6.93 1xqwA1 GLY 95 H -0.08 0.38 0.18 -0.55 8.43 8.36 1xqwA1 GLY 95 HA2 -0.05 0.09 0.43 -0.51 4.01 3.97 1xqwA1 GLY 95 HA3 -0.01 -0.08 0.44 -0.51 4.01 3.86 1xqwA1 ASN 96 H 0.01 0.08 0.25 -0.55 8.53 8.32 1xqwA1 ASN 96 HA 0.03 0.19 0.79 -0.75 4.76 5.03 1xqwA1 ASN 96 HB2 0.02 -0.02 0.07 -0.04 2.88 2.91 1xqwA1 ASN 96 HB3 0.04 0.02 0.15 -0.04 2.79 2.95 1xqwA1 ASN 96 HD21 -0.00 -0.02 -0.02 -0.04 7.03 6.95 1xqwA1 ASN 96 HD22 0.00 0.01 0.03 -0.04 7.74 7.74 1xqwA1 GLU 97 H 0.04 0.44 -0.05 -0.55 8.60 8.49 1xqwA1 GLU 97 HA 0.00 -0.05 0.41 -0.75 4.29 3.90 1xqwA1 GLU 97 HB2 0.05 0.17 0.13 -0.04 2.09 2.41 1xqwA1 GLU 97 HB3 -0.05 0.06 -0.10 -0.04 1.99 1.86 1xqwA1 GLU 97 HG2 -0.02 -0.02 0.08 -0.04 2.34 2.34 1xqwA1 GLU 97 HG3 0.01 -0.04 0.09 -0.04 2.34 2.37 1xqwA1 LYS 98 H -0.03 0.04 0.20 -0.55 8.42 8.07 1xqwA1 LYS 98 HA -0.01 0.27 0.57 -0.75 4.32 4.40 1xqwA1 LYS 98 HB2 -0.10 -0.05 0.08 -0.04 1.87 1.76 1xqwA1 LYS 98 HB3 -0.11 0.02 -0.17 -0.04 1.79 1.48 1xqwA1 LYS 98 HG2 -0.03 -0.08 0.09 -0.04 1.46 1.40 1xqwA1 LYS 98 HG3 -0.05 -0.01 0.00 -0.04 1.46 1.36 1xqwA1 LYS 98 HD2 -0.04 0.08 -0.11 -0.04 1.69 1.59 1xqwA1 LYS 98 HD3 0.02 0.06 -0.08 -0.04 1.68 1.65 1xqwA1 LYS 98 HE2 -0.01 -0.05 0.03 -0.04 2.99 2.92 1xqwA1 LYS 98 HE3 -0.03 -0.07 0.02 -0.04 2.99 2.87 1xqwA1 VAL 99 H -0.06 0.63 0.41 -0.55 8.24 8.67 1xqwA1 VAL 99 HA -0.13 0.16 1.01 -0.75 4.13 4.42 1xqwA1 VAL 99 HB -0.04 0.01 -0.02 -0.04 2.12 2.03 1xqwA1 VAL 99 HG13 -0.07 0.15 -0.09 -0.04 0.97 0.91 1xqwA1 VAL 99 HG23 -0.19 0.01 -0.37 -0.04 0.95 0.36 1xqwA1 PHE 100 H 0.17 0.59 0.41 -0.55 8.34 8.95 1xqwA1 PHE 100 HA 0.00 0.12 0.92 -0.75 4.62 4.91 1xqwA1 PHE 100 HB2 -0.04 0.02 0.12 -0.04 3.15 3.21 1xqwA1 PHE 100 HB3 0.02 -0.03 -0.06 -0.04 3.06 2.95 1xqwA1 PHE 100 HD2 -0.03 0.00 -0.06 -0.04 7.28 7.15 1xqwA1 PHE 100 HE2 -0.16 0.06 -0.14 -0.04 7.38 7.09 1xqwA1 PHE 100 HZ -0.08 0.14 -0.35 -0.04 7.32 6.98 1xqwA1 LEU 101 H 0.15 0.59 0.36 -0.55 8.37 8.92 1xqwA1 LEU 101 HA 0.00 0.20 1.04 -0.75 4.35 4.84 1xqwA1 LEU 101 HB2 -0.01 0.09 -0.02 -0.04 1.64 1.65 1xqwA1 LEU 101 HB3 0.02 -0.07 0.07 -0.04 1.64 1.62 1xqwA1 LEU 101 HG -0.33 0.03 -0.10 -0.04 1.64 1.20 1xqwA1 LEU 101 HD13 -0.17 -0.03 -0.08 -0.04 0.93 0.61 1xqwA1 LEU 101 HD23 -0.09 0.01 -0.13 -0.04 0.89 0.63 1xqwA1 MET 102 H 0.01 0.67 0.33 -0.55 8.47 8.93 1xqwA1 MET 102 HA 0.04 0.33 1.12 -0.75 4.52 5.26 1xqwA1 MET 102 HB2 0.03 0.03 -0.09 -0.04 2.15 2.08 1xqwA1 MET 102 HB3 0.00 0.05 0.08 -0.04 2.03 2.12 1xqwA1 MET 102 HG2 0.05 0.04 -0.10 -0.04 2.63 2.59 1xqwA1 MET 102 HG3 0.05 -0.02 -0.13 -0.04 2.56 2.43 1xqwA1 MET 102 HE3 0.08 -0.01 -0.22 -0.04 2.10 1.91 1xqwA1 GLY 103 H 0.03 0.71 0.40 -0.55 8.43 9.03 1xqwA1 GLY 103 HA2 -0.01 0.17 0.91 -0.51 4.01 4.57 1xqwA1 GLY 103 HA3 -0.01 0.16 -0.11 -0.51 4.01 3.55 1xqwA1 SER 104 H 0.02 0.58 0.12 -0.55 8.46 8.64 1xqwA1 SER 104 HA 0.06 0.39 1.04 -0.75 4.49 5.22 1xqwA1 SER 104 HB2 0.03 0.04 -0.05 -0.04 3.95 3.94 1xqwA1 SER 104 HB3 0.12 -0.07 0.13 -0.04 3.93 4.07 1xqwA1 ALA 105 H 0.13 0.72 -0.01 -0.55 8.40 8.70 1xqwA1 ALA 105 HA 0.24 0.59 0.34 -0.75 4.34 4.76 1xqwA1 ALA 105 HB3 0.29 0.03 0.11 -0.04 1.41 1.80 1xqwA1 TYR 106 H 0.25 0.11 0.24 -0.55 8.29 8.33 1xqwA1 TYR 106 HA -0.01 0.08 0.38 -0.75 4.56 4.26 1xqwA1 TYR 106 HB2 0.00 0.16 -0.11 -0.04 3.06 3.08 1xqwA1 TYR 106 HB3 0.02 -0.21 -0.04 -0.04 2.98 2.71 1xqwA1 TYR 106 HD2 -0.14 0.07 -0.16 -0.04 7.15 6.88 1xqwA1 TYR 106 HE2 -0.24 0.02 -0.11 -0.04 6.85 6.48 1xqwA1 GLY 107 H 0.09 0.45 -0.27 -0.55 8.43 8.15 1xqwA1 GLY 107 HA2 -0.27 0.05 0.31 -0.51 4.01 3.59 1xqwA1 GLY 107 HA3 -0.06 0.28 0.10 -0.51 4.01 3.82 1xqwA1 GLY 108 H 0.00 0.28 -1.15 -0.55 8.43 7.02 1xqwA1 GLY 108 HA2 0.02 0.10 0.34 -0.51 4.01 3.96 1xqwA1 GLY 108 HA3 0.05 0.00 0.07 -0.51 4.01 3.62 1xqwA1 ALA 109 H -0.05 0.35 -0.08 -0.55 8.40 8.08 1xqwA1 ALA 109 HA 0.21 0.17 0.49 -0.75 4.34 4.46 1xqwA1 ALA 109 HB3 -0.20 0.01 0.06 -0.04 1.41 1.23 1xqwA1 LEU 110 H -0.43 0.55 -0.29 -0.55 8.37 7.65 1xqwA1 LEU 110 HA -0.20 -0.01 0.38 -0.75 4.35 3.77 1xqwA1 LEU 110 HB2 -0.77 -0.02 0.03 -0.04 1.64 0.84 1xqwA1 LEU 110 HB3 -0.33 0.13 0.07 -0.04 1.64 1.47 1xqwA1 LEU 110 HG -0.01 0.03 -0.24 -0.04 1.64 1.38 1xqwA1 LEU 110 HD13 0.02 -0.05 -0.07 -0.04 0.93 0.79 1xqwA1 LEU 110 HD23 -0.04 0.00 -0.07 -0.04 0.89 0.74 1xqwA1 ALA 111 H -0.05 0.40 -0.36 -0.55 8.40 7.83 1xqwA1 ALA 111 HA 0.07 0.03 0.36 -0.75 4.34 4.05 1xqwA1 ALA 111 HB3 0.02 0.04 -0.01 -0.04 1.41 1.42 1xqwA1 LEU 112 H 0.10 0.35 -0.39 -0.55 8.37 7.88 1xqwA1 LEU 112 HA 0.12 0.10 0.45 -0.75 4.35 4.26 1xqwA1 LEU 112 HB2 0.23 0.12 0.18 -0.04 1.64 2.14 1xqwA1 LEU 112 HB3 0.15 -0.05 -0.04 -0.04 1.64 1.67 1xqwA1 LEU 112 HG 0.11 0.07 -0.08 -0.04 1.64 1.70 1xqwA1 LEU 112 HD13 0.15 -0.03 -0.19 -0.04 0.93 0.82 1xqwA1 LEU 112 HD23 0.08 0.00 -0.08 -0.04 0.89 0.86 1xqwA1 ALA 113 H 0.20 0.49 -0.11 -0.55 8.40 8.44 1xqwA1 ALA 113 HA 0.18 0.02 0.35 -0.75 4.34 4.14 1xqwA1 ALA 113 HB3 0.25 0.01 0.04 -0.04 1.41 1.68 1xqwA1 TYR 114 H 0.24 0.52 -0.29 -0.55 8.29 8.21 1xqwA1 TYR 114 HA 0.15 -0.02 0.34 -0.75 4.56 4.27 1xqwA1 TYR 114 HB2 0.09 0.02 0.07 -0.04 3.06 3.20 1xqwA1 TYR 114 HB3 0.08 0.12 0.09 -0.04 2.98 3.23 1xqwA1 TYR 114 HD2 0.11 0.03 -0.19 -0.04 7.15 7.07 1xqwA1 TYR 114 HE2 -0.00 0.03 -0.20 -0.04 6.85 6.64 1xqwA1 ALA 115 H 0.26 0.56 -0.22 -0.55 8.40 8.45 1xqwA1 ALA 115 HA 0.16 -0.03 0.20 -0.75 4.34 3.92 1xqwA1 ALA 115 HB3 0.12 0.03 0.04 -0.04 1.41 1.56 1xqwA1 VAL 116 H 0.05 0.47 -0.37 -0.55 8.24 7.84 1xqwA1 VAL 116 HA -0.01 0.03 0.27 -0.75 4.13 3.67 1xqwA1 VAL 116 HB 0.01 0.15 0.10 -0.04 2.12 2.34 1xqwA1 VAL 116 HG13 -0.03 -0.02 -0.13 -0.04 0.97 0.75 1xqwA1 VAL 116 HG23 0.03 0.06 -0.09 -0.04 0.95 0.91 1xqwA1 LYS 117 H -0.16 0.37 -0.30 -0.55 8.42 7.78 1xqwA1 LYS 117 HA -0.25 0.18 0.93 -0.75 4.32 4.43 1xqwA1 LYS 117 HB2 -0.29 -0.06 0.01 -0.04 1.87 1.49 1xqwA1 LYS 117 HB3 -0.58 0.04 0.12 -0.04 1.79 1.32 1xqwA1 LYS 117 HG2 -1.68 0.01 -0.22 -0.04 1.46 -0.47 1xqwA1 LYS 117 HG3 -0.48 -0.00 0.05 -0.04 1.46 0.98 1xqwA1 LYS 117 HD2 -0.26 -0.03 -0.02 -0.04 1.69 1.33 1xqwA1 LYS 117 HD3 -0.55 -0.04 -0.05 -0.04 1.68 1.00 1xqwA1 LYS 117 HE2 -0.32 0.02 -0.04 -0.04 2.99 2.60 1xqwA1 LYS 117 HE3 -0.20 0.01 -0.01 -0.04 2.99 2.75 1xqwA1 TYR 118 H -0.32 0.86 0.17 -0.55 8.29 8.45 1xqwA1 TYR 118 HA -0.12 0.21 0.99 -0.75 4.56 4.89 1xqwA1 TYR 118 HB2 -1.33 0.03 0.01 -0.04 3.06 1.72 1xqwA1 TYR 118 HB3 0.01 -0.03 0.15 -0.04 2.98 3.08 1xqwA1 TYR 118 HD2 -0.36 0.03 -0.03 -0.04 7.15 6.75 1xqwA1 TYR 118 HE2 -0.05 -0.03 -0.11 -0.04 6.85 6.62 1xqwA1 GLN 119 H -0.04 0.49 -0.14 -0.55 8.47 8.24 1xqwA1 GLN 119 HA 0.11 -0.00 0.33 -0.75 4.36 4.05 1xqwA1 GLN 119 HB2 0.02 -0.06 0.11 -0.04 2.15 2.18 1xqwA1 GLN 119 HB3 0.03 0.26 0.17 -0.04 2.02 2.44 1xqwA1 GLN 119 HG2 -0.04 0.04 -0.04 -0.04 2.40 2.32 1xqwA1 GLN 119 HG3 -0.03 -0.01 -0.26 -0.04 2.39 2.06 1xqwA1 GLN 119 HE21 -0.02 0.48 0.12 -0.04 6.97 7.51 1xqwA1 GLN 119 HE22 -0.03 0.07 -0.02 -0.04 7.69 7.67 1xqwA1 ASP 120 H -0.07 0.06 -0.62 -0.55 8.40 7.23 1xqwA1 ASP 120 HA -0.08 0.14 0.49 -0.75 4.63 4.43 1xqwA1 ASP 120 HB2 -0.22 0.01 0.05 -0.04 2.71 2.51 1xqwA1 ASP 120 HB3 -0.11 -0.00 0.06 -0.04 2.70 2.60 1xqwA1 HIS 121 H 0.06 0.59 -0.25 -0.55 8.41 8.27 1xqwA1 HIS 121 HA 0.01 0.19 0.73 -0.75 4.63 4.80 1xqwA1 HIS 121 HB2 0.16 0.06 0.06 -0.04 3.26 3.49 1xqwA1 HIS 121 HB3 0.06 0.01 0.13 -0.04 3.20 3.36 1xqwA1 HIS 121 HD2 -0.00 0.12 -0.04 -0.04 6.97 7.01 1xqwA1 HIS 121 HE1 0.04 -0.05 -0.02 -0.04 7.75 7.67 1xqwA1 LEU 122 H 0.04 0.41 -0.36 -0.55 8.37 7.91 1xqwA1 LEU 122 HA -0.06 0.26 1.22 -0.75 4.35 5.01 1xqwA1 LEU 122 HB2 0.05 0.04 0.07 -0.04 1.64 1.76 1xqwA1 LEU 122 HB3 -0.01 0.00 0.09 -0.04 1.64 1.68 1xqwA1 LEU 122 HG 0.35 -0.03 -0.27 -0.04 1.64 1.65 1xqwA1 LEU 122 HD13 0.25 -0.04 -0.11 -0.04 0.93 0.99 1xqwA1 LEU 122 HD23 0.03 -0.00 -0.18 -0.04 0.89 0.70 1xqwA1 LYS 123 H -0.45 0.35 0.08 -0.55 8.42 7.85 1xqwA1 LYS 123 HA -0.26 0.16 0.76 -0.75 4.32 4.22 1xqwA1 LYS 123 HB2 -1.65 -0.10 -0.07 -0.04 1.87 0.00 1xqwA1 LYS 123 HB3 -0.66 0.17 0.06 -0.04 1.79 1.33 1xqwA1 LYS 123 HG2 -0.22 0.02 -0.02 -0.04 1.46 1.19 1xqwA1 LYS 123 HG3 -0.33 -0.11 -0.24 -0.04 1.46 0.74 1xqwA1 LYS 123 HD2 -0.22 -0.08 -0.03 -0.04 1.69 1.32 1xqwA1 LYS 123 HD3 -0.14 0.12 0.08 -0.04 1.68 1.70 1xqwA1 LYS 123 HE2 -0.08 -0.01 0.04 -0.04 2.99 2.90 1xqwA1 LYS 123 HE3 -0.09 -0.08 0.03 -0.04 2.99 2.80 1xqwA1 GLY 124 H -0.37 0.14 0.21 -0.55 8.43 7.86 1xqwA1 GLY 124 HA2 0.04 0.31 0.61 -0.51 4.01 4.46 1xqwA1 GLY 124 HA3 0.26 0.00 0.25 -0.51 4.01 4.01 1xqwA1 LEU 125 H 0.31 0.73 0.35 -0.55 8.37 9.21 1xqwA1 LEU 125 HA 0.15 0.19 1.10 -0.75 4.35 5.04 1xqwA1 LEU 125 HB2 0.11 0.02 -0.14 -0.04 1.64 1.58 1xqwA1 LEU 125 HB3 0.11 0.09 0.04 -0.04 1.64 1.83 1xqwA1 LEU 125 HG 0.07 -0.10 -0.38 -0.04 1.64 1.19 1xqwA1 LEU 125 HD13 0.09 0.02 -0.05 -0.04 0.93 0.94 1xqwA1 LEU 125 HD23 0.09 -0.01 -0.15 -0.04 0.89 0.77 1xqwA1 ILE 126 H 0.09 0.76 0.45 -0.55 8.25 9.00 1xqwA1 ILE 126 HA -0.07 0.29 1.10 -0.75 4.18 4.75 1xqwA1 ILE 126 HB 0.04 -0.08 0.17 -0.04 1.89 1.98 1xqwA1 ILE 126 HG12 -0.11 0.01 -0.09 -0.04 1.49 1.26 1xqwA1 ILE 126 HG13 0.19 0.01 -0.69 -0.04 1.21 0.67 1xqwA1 ILE 126 HG23 -0.06 -0.02 -0.14 -0.04 0.93 0.67 1xqwA1 ILE 126 HD13 0.15 0.00 -0.21 -0.04 0.88 0.78 1xqwA1 VAL 127 H -0.01 0.67 0.36 -0.55 8.24 8.71 1xqwA1 VAL 127 HA 0.05 0.17 1.10 -0.75 4.13 4.69 1xqwA1 VAL 127 HB 0.05 0.04 0.15 -0.04 2.12 2.32 1xqwA1 VAL 127 HG13 0.08 -0.08 -0.16 -0.04 0.97 0.77 1xqwA1 VAL 127 HG23 0.06 0.03 -0.20 -0.04 0.95 0.80 1xqwA1 SER 128 H 0.07 0.79 0.38 -0.55 8.46 9.15 1xqwA1 SER 128 HA 0.12 0.26 1.12 -0.75 4.49 5.24 1xqwA1 SER 128 HB2 0.09 -0.01 0.16 -0.04 3.95 4.14 1xqwA1 SER 128 HB3 0.09 -0.03 0.01 -0.04 3.93 3.96 1xqwA1 GLY 129 H 0.14 0.70 0.37 -0.55 8.43 9.09 1xqwA1 GLY 129 HA2 0.18 0.16 0.49 -0.51 4.01 4.33 1xqwA1 GLY 129 HA3 0.36 -0.03 0.60 -0.51 4.01 4.44 1xqwA1 GLY 130 H 0.12 0.12 -0.37 -0.55 8.43 7.75 1xqwA1 GLY 130 HA2 0.13 0.11 0.49 -0.51 4.01 4.24 1xqwA1 GLY 130 HA3 0.11 0.01 0.14 -0.51 4.01 3.75 1xqwA1 LEU 131 H 0.15 0.24 0.05 -0.55 8.37 8.25 1xqwA1 LEU 131 HA 0.12 0.18 0.52 -0.75 4.35 4.42 1xqwA1 LEU 131 HB2 0.17 -0.09 -0.05 -0.04 1.64 1.63 1xqwA1 LEU 131 HB3 0.13 0.16 -0.21 -0.04 1.64 1.68 1xqwA1 LEU 131 HG 0.24 -0.06 -0.12 -0.04 1.64 1.66 1xqwA1 LEU 131 HD13 0.27 0.00 -0.31 -0.04 0.93 0.84 1xqwA1 LEU 131 HD23 0.15 -0.01 -0.25 -0.04 0.89 0.74 1xqwA1 SER 132 H 0.11 0.18 0.12 -0.55 8.46 8.32 1xqwA1 SER 132 HA 0.17 0.21 0.77 -0.75 4.49 4.89 1xqwA1 SER 132 HB2 -0.04 -0.04 -0.02 -0.04 3.95 3.81 1xqwA1 SER 132 HB3 0.06 0.10 -0.08 -0.04 3.93 3.97 1xqwA1 SER 133 H 0.13 0.06 0.04 -0.55 8.46 8.14 1xqwA1 SER 133 HA -0.02 0.26 0.92 -0.75 4.49 4.91 1xqwA1 SER 133 HB2 -0.05 0.05 0.00 -0.04 3.95 3.91 1xqwA1 SER 133 HB3 0.02 -0.02 0.09 -0.04 3.93 3.98 1xqwA1 VAL 134 H 0.27 0.79 0.20 -0.55 8.24 8.95 1xqwA1 VAL 134 HA 0.20 -0.03 0.43 -0.75 4.13 3.97 1xqwA1 VAL 134 HB 0.22 0.19 -0.02 -0.04 2.12 2.47 1xqwA1 VAL 134 HG13 0.13 -0.02 -0.12 -0.04 0.97 0.92 1xqwA1 VAL 134 HG23 0.42 0.02 -0.01 -0.04 0.95 1.35 1xqwA1 PRO 135 HA 0.07 0.14 0.48 -0.51 4.44 4.63 1xqwA1 PRO 135 HB2 0.04 -0.07 0.04 -0.04 2.28 2.25 1xqwA1 PRO 135 HB3 0.04 0.06 0.08 -0.04 2.02 2.17 1xqwA1 PRO 135 HG2 0.04 0.07 0.05 -0.04 2.03 2.15 1xqwA1 PRO 135 HG3 0.07 0.29 0.21 -0.04 2.03 2.56 1xqwA1 PRO 135 HD2 0.06 -0.06 0.04 -0.04 3.68 3.68 1xqwA1 PRO 135 HD3 0.14 0.21 -0.03 -0.04 3.65 3.93 1xqwA1 LEU 136 H 0.05 0.11 -0.31 -0.55 8.37 7.68 1xqwA1 LEU 136 HA 0.04 0.08 0.40 -0.75 4.35 4.11 1xqwA1 LEU 136 HB2 0.03 0.02 0.07 -0.04 1.64 1.72 1xqwA1 LEU 136 HB3 0.05 0.06 0.11 -0.04 1.64 1.82 1xqwA1 LEU 136 HG 0.04 -0.02 -0.27 -0.04 1.64 1.35 1xqwA1 LEU 136 HD13 0.03 0.00 -0.01 -0.04 0.93 0.91 1xqwA1 LEU 136 HD23 0.03 0.00 -0.01 -0.04 0.89 0.88 1xqwA1 THR 137 H 0.09 0.43 -0.15 -0.55 8.28 8.09 1xqwA1 THR 137 HA 0.06 -0.05 0.42 -0.75 4.39 4.07 1xqwA1 THR 137 HB 0.10 0.20 0.19 -0.04 4.32 4.77 1xqwA1 THR 137 HG23 0.07 -0.02 -0.02 -0.04 1.22 1.21 1xqwA1 VAL 138 H 0.08 0.54 -0.19 -0.55 8.24 8.12 1xqwA1 VAL 138 HA 0.08 0.01 0.47 -0.75 4.13 3.94 1xqwA1 VAL 138 HB 0.07 0.15 0.20 -0.04 2.12 2.50 1xqwA1 VAL 138 HG13 0.07 -0.01 -0.03 -0.04 0.97 0.97 1xqwA1 VAL 138 HG23 0.08 0.12 0.07 -0.04 0.95 1.17 1xqwA1 LYS 139 H 0.06 0.55 -0.05 -0.55 8.42 8.43 1xqwA1 LYS 139 HA 0.05 0.02 0.42 -0.75 4.32 4.05 1xqwA1 LYS 139 HB2 0.04 0.02 0.14 -0.04 1.87 2.03 1xqwA1 LYS 139 HB3 0.04 0.15 0.24 -0.04 1.79 2.18 1xqwA1 LYS 139 HG2 0.03 -0.02 -0.24 -0.04 1.46 1.19 1xqwA1 LYS 139 HG3 0.03 -0.02 0.03 -0.04 1.46 1.47 1xqwA1 LYS 139 HD2 0.02 -0.01 -0.02 -0.04 1.69 1.64 1xqwA1 LYS 139 HD3 0.03 -0.00 -0.00 -0.04 1.68 1.66 1xqwA1 LYS 139 HE2 0.03 0.02 0.04 -0.04 2.99 3.04 1xqwA1 LYS 139 HE3 0.03 -0.02 -0.05 -0.04 2.99 2.91 1xqwA1 GLU 140 H 0.05 0.52 -0.10 -0.55 8.60 8.52 1xqwA1 GLU 140 HA 0.03 0.02 0.48 -0.75 4.29 4.07 1xqwA1 GLU 140 HB2 0.04 0.12 0.18 -0.04 2.09 2.39 1xqwA1 GLU 140 HB3 0.02 -0.06 0.06 -0.04 1.99 1.97 1xqwA1 GLU 140 HG2 0.03 0.10 0.04 -0.04 2.34 2.47 1xqwA1 GLU 140 HG3 0.03 -0.12 -0.04 -0.04 2.34 2.17 1xqwA1 MET 141 H 0.07 0.56 -0.06 -0.55 8.47 8.49 1xqwA1 MET 141 HA 0.12 0.03 0.56 -0.75 4.52 4.47 1xqwA1 MET 141 HB2 0.10 0.10 0.26 -0.04 2.15 2.58 1xqwA1 MET 141 HB3 0.14 -0.10 0.08 -0.04 2.03 2.12 1xqwA1 MET 141 HG2 0.17 0.08 0.17 -0.04 2.63 3.01 1xqwA1 MET 141 HG3 0.09 0.21 0.17 -0.04 2.56 2.99 1xqwA1 MET 141 HE3 0.09 -0.03 -0.06 -0.04 2.10 2.07 1xqwA1 ASN 142 H 0.07 0.66 -0.11 -0.55 8.53 8.60 1xqwA1 ASN 142 HA 0.05 -0.00 0.47 -0.75 4.76 4.52 1xqwA1 ASN 142 HB2 0.05 0.20 0.21 -0.04 2.88 3.30 1xqwA1 ASN 142 HB3 0.05 -0.07 0.04 -0.04 2.79 2.77 1xqwA1 ASN 142 HD21 0.06 -0.03 -0.03 -0.04 7.03 6.98 1xqwA1 ASN 142 HD22 0.05 -0.04 -0.02 -0.04 7.74 7.69 1xqwA1 ARG 143 H 0.05 0.38 -0.24 -0.55 8.46 8.10 1xqwA1 ARG 143 HA 0.04 0.01 0.41 -0.75 4.34 4.05 1xqwA1 ARG 143 HB2 0.03 -0.00 0.13 -0.04 1.90 2.02 1xqwA1 ARG 143 HB3 0.03 0.20 0.19 -0.04 1.80 2.17 1xqwA1 ARG 143 HG2 0.03 0.01 -0.21 -0.04 1.67 1.46 1xqwA1 ARG 143 HG3 0.04 -0.03 0.04 -0.04 1.67 1.67 1xqwA1 ARG 143 HD2 0.02 -0.02 -0.02 -0.04 3.22 3.17 1xqwA1 ARG 143 HD3 0.02 -0.01 0.01 -0.04 3.22 3.20 1xqwA1 LEU 144 H 0.06 0.37 -0.23 -0.55 8.37 8.02 1xqwA1 LEU 144 HA 0.05 0.01 0.39 -0.75 4.35 4.05 1xqwA1 LEU 144 HB2 0.19 0.17 0.21 -0.04 1.64 2.17 1xqwA1 LEU 144 HB3 -0.17 -0.07 0.02 -0.04 1.64 1.38 1xqwA1 LEU 144 HG -0.03 0.27 0.13 -0.04 1.64 1.97 1xqwA1 LEU 144 HD13 -0.33 -0.01 0.03 -0.04 0.93 0.58 1xqwA1 LEU 144 HD23 -0.17 -0.02 -0.02 -0.04 0.89 0.63 1xqwA1 ILE 145 H 0.11 0.53 -0.13 -0.55 8.25 8.21 1xqwA1 ILE 145 HA 0.15 -0.03 0.40 -0.75 4.18 3.95 1xqwA1 ILE 145 HB 0.01 0.17 0.19 -0.04 1.89 2.22 1xqwA1 ILE 145 HG12 -0.50 -0.11 0.01 -0.04 1.49 0.85 1xqwA1 ILE 145 HG13 -0.06 0.26 0.09 -0.04 1.21 1.46 1xqwA1 ILE 145 HG23 -0.04 -0.03 -0.09 -0.04 0.93 0.74 1xqwA1 ILE 145 HD13 -0.14 -0.02 -0.03 -0.04 0.88 0.65 1xqwA1 ASP 146 H 0.06 0.50 -0.12 -0.55 8.40 8.29 1xqwA1 ASP 146 HA 0.06 -0.01 0.41 -0.75 4.63 4.34 1xqwA1 ASP 146 HB2 0.05 0.12 0.13 -0.04 2.71 2.97 1xqwA1 ASP 146 HB3 0.05 -0.06 0.03 -0.04 2.70 2.68 1xqwA1 GLU 147 H 0.09 0.36 -0.37 -0.55 8.60 8.13 1xqwA1 GLU 147 HA 0.08 0.01 0.50 -0.75 4.29 4.12 1xqwA1 GLU 147 HB2 0.11 0.11 0.14 -0.04 2.09 2.40 1xqwA1 GLU 147 HB3 0.11 -0.10 0.08 -0.04 1.99 2.04 1xqwA1 GLU 147 HG2 0.06 -0.06 0.03 -0.04 2.34 2.33 1xqwA1 GLU 147 HG3 0.06 0.13 0.02 -0.04 2.34 2.51 1xqwA1 LEU 148 H 0.14 0.34 -0.58 -0.55 8.37 7.72 1xqwA1 LEU 148 HA 0.22 0.04 0.52 -0.75 4.35 4.38 1xqwA1 LEU 148 HB2 0.19 0.40 0.17 -0.04 1.64 2.35 1xqwA1 LEU 148 HB3 0.21 -0.14 -0.04 -0.04 1.64 1.63 1xqwA1 LEU 148 HG 0.47 -0.06 0.03 -0.04 1.64 2.04 1xqwA1 LEU 148 HD13 0.29 0.03 -0.07 -0.04 0.93 1.13 1xqwA1 LEU 148 HD23 0.34 -0.05 -0.02 -0.04 0.89 1.12 1xqwA1 PRO 149 HA 0.03 0.11 0.51 -0.51 4.44 4.58 1xqwA1 PRO 149 HB2 -0.10 -0.10 0.07 -0.04 2.28 2.11 1xqwA1 PRO 149 HB3 0.01 0.11 0.14 -0.04 2.02 2.24 1xqwA1 PRO 149 HG2 0.07 -0.18 0.16 -0.04 2.03 2.04 1xqwA1 PRO 149 HG3 -0.11 0.09 0.11 -0.04 2.03 2.07 1xqwA1 PRO 149 HD2 0.26 0.08 0.22 -0.04 3.68 4.20 1xqwA1 PRO 149 HD3 0.20 0.20 0.19 -0.04 3.65 4.20 1xqwA1 ALA 150 H -0.00 0.21 0.20 -0.55 8.40 8.26 1xqwA1 ALA 150 HA 0.01 0.12 0.32 -0.75 4.34 4.04 1xqwA1 ALA 150 HB3 -0.02 0.02 0.09 -0.04 1.41 1.46 1xqwA1 LYS 151 H -0.14 0.05 -0.42 -0.55 8.42 7.36 1xqwA1 LYS 151 HA -0.15 0.04 0.34 -0.75 4.32 3.79 1xqwA1 LYS 151 HB2 -0.31 -0.01 0.07 -0.04 1.87 1.58 1xqwA1 LYS 151 HB3 -0.84 -0.02 0.08 -0.04 1.79 0.97 1xqwA1 LYS 151 HG2 -0.21 0.00 0.03 -0.04 1.46 1.24 1xqwA1 LYS 151 HG3 -0.39 0.02 0.00 -0.04 1.46 1.05 1xqwA1 LYS 151 HD2 -0.59 0.02 -0.17 -0.04 1.69 0.91 1xqwA1 LYS 151 HD3 -0.21 -0.03 -0.08 -0.04 1.68 1.32 1xqwA1 LYS 151 HE2 -0.11 0.01 -0.01 -0.04 2.99 2.83 1xqwA1 LYS 151 HE3 -0.17 0.02 -0.02 -0.04 2.99 2.78 1xqwA1 TYR 152 H -0.31 0.26 -0.01 -0.55 8.29 7.68 1xqwA1 TYR 152 HA -0.01 0.02 0.52 -0.75 4.56 4.34 1xqwA1 TYR 152 HB2 -0.06 0.10 0.08 -0.04 3.06 3.14 1xqwA1 TYR 152 HB3 0.00 -0.02 0.10 -0.04 2.98 3.02 1xqwA1 TYR 152 HD2 -0.36 0.02 -0.02 -0.04 7.15 6.75 1xqwA1 TYR 152 HE2 -0.51 0.00 -0.05 -0.04 6.85 6.24 1xqwA1 ARG 153 H 0.08 0.51 -0.28 -0.55 8.46 8.23 1xqwA1 ARG 153 HA 0.08 0.04 0.31 -0.75 4.34 4.01 1xqwA1 ARG 153 HB2 0.08 0.19 -0.17 -0.04 1.90 1.95 1xqwA1 ARG 153 HB3 0.04 -0.08 -0.05 -0.04 1.80 1.67 1xqwA1 ARG 153 HG2 0.05 -0.11 -0.23 -0.04 1.67 1.33 1xqwA1 ARG 153 HG3 0.06 0.07 -0.17 -0.04 1.67 1.58 1xqwA1 ARG 153 HD2 0.04 -0.07 -0.00 -0.04 3.22 3.14 1xqwA1 ARG 153 HD3 0.05 0.31 0.07 -0.04 3.22 3.61 1xqwA1 ASP 154 H 0.03 0.84 -0.20 -0.55 8.40 8.53 1xqwA1 ASP 154 HA 0.04 0.03 0.43 -0.75 4.63 4.38 1xqwA1 ASP 154 HB2 0.02 0.11 0.12 -0.04 2.71 2.92 1xqwA1 ASP 154 HB3 0.01 -0.08 0.00 -0.04 2.70 2.59 1xqwA1 ALA 155 H 0.11 0.43 -0.08 -0.55 8.40 8.32 1xqwA1 ALA 155 HA 0.35 -0.05 0.37 -0.75 4.34 4.25 1xqwA1 ALA 155 HB3 0.26 0.01 -0.02 -0.04 1.41 1.61 1xqwA1 ILE 156 H 0.17 0.56 -0.36 -0.55 8.25 8.06 1xqwA1 ILE 156 HA 0.47 -0.03 0.39 -0.75 4.18 4.25 1xqwA1 ILE 156 HB 0.07 0.23 0.12 -0.04 1.89 2.27 1xqwA1 ILE 156 HG12 0.06 0.36 0.04 -0.04 1.49 1.91 1xqwA1 ILE 156 HG13 -0.14 -0.02 -0.07 -0.04 1.21 0.94 1xqwA1 ILE 156 HG23 0.09 -0.02 -0.15 -0.04 0.93 0.81 1xqwA1 ILE 156 HD13 -0.15 -0.05 -0.13 -0.04 0.88 0.51 1xqwA1 LYS 157 H 0.11 0.49 -0.05 -0.55 8.42 8.41 1xqwA1 LYS 157 HA 0.09 0.06 0.47 -0.75 4.32 4.19 1xqwA1 LYS 157 HB2 0.03 -0.03 0.07 -0.04 1.87 1.90 1xqwA1 LYS 157 HB3 0.05 0.02 0.09 -0.04 1.79 1.91 1xqwA1 LYS 157 HG2 0.05 0.12 0.26 -0.04 1.46 1.85 1xqwA1 LYS 157 HG3 0.01 -0.01 -0.09 -0.04 1.46 1.33 1xqwA1 LYS 157 HD2 0.02 -0.03 -0.03 -0.04 1.69 1.61 1xqwA1 LYS 157 HD3 0.03 0.02 -0.05 -0.04 1.68 1.64 1xqwA1 LYS 157 HE2 0.02 -0.06 -0.02 -0.04 2.99 2.88 1xqwA1 LYS 157 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.91 1xqwA1 LYS 158 H 0.06 0.55 -0.22 -0.55 8.42 8.25 1xqwA1 LYS 158 HA -0.11 0.12 0.55 -0.75 4.32 4.13 1xqwA1 LYS 158 HB2 -0.23 -0.05 0.17 -0.04 1.87 1.72 1xqwA1 LYS 158 HB3 -0.49 -0.04 -0.01 -0.04 1.79 1.21 1xqwA1 LYS 158 HG2 -0.12 -0.01 -0.02 -0.04 1.46 1.26 1xqwA1 LYS 158 HG3 -0.05 0.13 0.01 -0.04 1.46 1.50 1xqwA1 LYS 158 HD2 -0.05 -0.06 -0.24 -0.04 1.69 1.30 1xqwA1 LYS 158 HD3 -0.17 -0.03 -0.06 -0.04 1.68 1.38 1xqwA1 LYS 158 HE2 -0.05 0.01 -0.04 -0.04 2.99 2.86 1xqwA1 LYS 158 HE3 -0.02 0.00 -0.05 -0.04 2.99 2.88 1xqwA1 TYR 159 H 0.01 0.42 0.15 -0.55 8.29 8.32 1xqwA1 TYR 159 HA -0.14 0.07 0.45 -0.75 4.56 4.19 1xqwA1 TYR 159 HB2 -0.14 0.09 0.07 -0.04 3.06 3.03 1xqwA1 TYR 159 HB3 -0.28 0.12 0.10 -0.04 2.98 2.88 1xqwA1 TYR 159 HD2 0.06 0.19 0.14 -0.04 7.15 7.49 1xqwA1 TYR 159 HE2 0.03 0.02 0.02 -0.04 6.85 6.87 1xqwA1 GLY 160 H 0.11 0.37 -0.32 -0.55 8.43 8.05 1xqwA1 GLY 160 HA2 -0.30 -0.06 0.39 -0.51 4.01 3.53 1xqwA1 GLY 160 HA3 0.18 0.31 0.32 -0.51 4.01 4.32 1xqwA1 SER 161 H -0.03 0.31 -0.52 -0.55 8.46 7.68 1xqwA1 SER 161 HA -0.00 0.08 0.56 -0.75 4.49 4.38 1xqwA1 SER 161 HB2 0.01 0.03 0.16 -0.04 3.95 4.11 1xqwA1 SER 161 HB3 -0.04 0.14 0.14 -0.04 3.93 4.13 1xqwA1 SER 162 H -0.15 0.15 -0.62 -0.55 8.46 7.29 1xqwA1 SER 162 HA -0.08 0.19 0.84 -0.75 4.49 4.68 1xqwA1 SER 162 HB2 -0.09 -0.05 0.12 -0.04 3.95 3.90 1xqwA1 SER 162 HB3 -0.11 0.05 0.01 -0.04 3.93 3.84 1xqwA1 GLY 163 H -0.31 0.26 -0.26 -0.55 8.43 7.58 1xqwA1 GLY 163 HA2 -0.78 0.03 0.32 -0.51 4.01 3.07 1xqwA1 GLY 163 HA3 -0.19 0.07 0.40 -0.51 4.01 3.77 1xqwA1 SER 164 H -0.44 0.52 -0.19 -0.55 8.46 7.80 1xqwA1 SER 164 HA -0.16 0.19 0.80 -0.75 4.49 4.56 1xqwA1 SER 164 HB2 0.02 -0.06 0.20 -0.04 3.95 4.07 1xqwA1 SER 164 HB3 -0.01 -0.08 0.13 -0.04 3.93 3.94 1xqwA1 TYR 165 H -0.38 0.38 -0.31 -0.55 8.29 7.43 1xqwA1 TYR 165 HA -0.44 0.05 0.35 -0.75 4.56 3.76 1xqwA1 TYR 165 HB2 -0.01 0.06 -0.02 -0.04 3.06 3.05 1xqwA1 TYR 165 HB3 0.11 0.00 0.07 -0.04 2.98 3.13 1xqwA1 TYR 165 HD2 -0.10 0.01 -0.04 -0.04 7.15 6.98 1xqwA1 TYR 165 HE2 -0.00 0.05 0.04 -0.04 6.85 6.90 1xqwA1 GLU 166 H -0.01 0.06 -0.60 -0.55 8.60 7.50 1xqwA1 GLU 166 HA 0.06 0.19 0.63 -0.75 4.29 4.41 1xqwA1 GLU 166 HB2 0.02 0.02 0.13 -0.04 2.09 2.21 1xqwA1 GLU 166 HB3 0.04 0.02 0.01 -0.04 1.99 2.02 1xqwA1 GLU 166 HG2 -0.01 -0.01 -0.16 -0.04 2.34 2.12 1xqwA1 GLU 166 HG3 0.01 0.03 -0.01 -0.04 2.34 2.33 1xqwA1 ASN 167 H -0.05 0.27 -0.38 -0.55 8.53 7.83 1xqwA1 ASN 167 HA -0.10 0.22 0.68 -0.75 4.76 4.81 1xqwA1 ASN 167 HB2 -0.25 0.11 0.11 -0.04 2.88 2.81 1xqwA1 ASN 167 HB3 -0.50 -0.03 0.16 -0.04 2.79 2.37 1xqwA1 ASN 167 HD21 -0.15 -0.01 0.07 -0.04 7.03 6.91 1xqwA1 ASN 167 HD22 -0.12 0.11 0.10 -0.04 7.74 7.79 1xqwA1 PRO 168 HA -0.03 0.12 0.44 -0.51 4.44 4.46 1xqwA1 PRO 168 HB2 -0.03 0.04 0.01 -0.04 2.28 2.26 1xqwA1 PRO 168 HB3 -0.03 0.10 0.12 -0.04 2.02 2.17 1xqwA1 PRO 168 HG2 -0.06 -0.09 0.14 -0.04 2.03 1.98 1xqwA1 PRO 168 HG3 -0.03 0.11 0.11 -0.04 2.03 2.17 1xqwA1 PRO 168 HD2 -0.11 0.08 0.28 -0.04 3.68 3.88 1xqwA1 PRO 168 HD3 -0.05 0.27 0.25 -0.04 3.65 4.08 1xqwA1 GLU 169 H -0.17 0.17 -0.09 -0.55 8.60 7.97 1xqwA1 GLU 169 HA 0.00 0.11 0.43 -0.75 4.29 4.08 1xqwA1 GLU 169 HB2 -0.27 -0.02 0.08 -0.04 2.09 1.84 1xqwA1 GLU 169 HB3 0.07 0.05 0.02 -0.04 1.99 2.10 1xqwA1 GLU 169 HG2 0.01 0.04 0.03 -0.04 2.34 2.38 1xqwA1 GLU 169 HG3 -0.05 -0.04 0.08 -0.04 2.34 2.29 1xqwA1 TYR 170 H -0.27 0.09 -0.25 -0.55 8.29 7.32 1xqwA1 TYR 170 HA 0.08 0.05 0.31 -0.75 4.56 4.25 1xqwA1 TYR 170 HB2 -0.19 -0.02 0.08 -0.04 3.06 2.88 1xqwA1 TYR 170 HB3 -0.14 0.15 0.07 -0.04 2.98 3.02 1xqwA1 TYR 170 HD2 0.18 0.19 -0.14 -0.04 7.15 7.34 1xqwA1 TYR 170 HE2 0.28 0.08 0.00 -0.04 6.85 7.17 1xqwA1 GLN 171 H 0.04 0.55 -0.22 -0.55 8.47 8.29 1xqwA1 GLN 171 HA -0.05 0.03 0.41 -0.75 4.36 3.99 1xqwA1 GLN 171 HB2 0.04 0.17 0.02 -0.04 2.15 2.34 1xqwA1 GLN 171 HB3 -0.01 0.06 0.14 -0.04 2.02 2.17 1xqwA1 GLN 171 HG2 -0.02 0.02 -0.04 -0.04 2.40 2.32 1xqwA1 GLN 171 HG3 -0.05 -0.06 -0.13 -0.04 2.39 2.11 1xqwA1 GLN 171 HE21 -0.11 0.00 0.02 -0.04 6.97 6.84 1xqwA1 GLN 171 HE22 -0.11 -0.07 0.03 -0.04 7.69 7.50 1xqwA1 GLU 172 H -0.00 0.64 -0.15 -0.55 8.60 8.54 1xqwA1 GLU 172 HA -0.02 0.01 0.45 -0.75 4.29 3.98 1xqwA1 GLU 172 HB2 0.04 0.06 0.13 -0.04 2.09 2.27 1xqwA1 GLU 172 HB3 0.12 0.10 0.12 -0.04 1.99 2.29 1xqwA1 GLU 172 HG2 0.25 -0.04 -0.04 -0.04 2.34 2.46 1xqwA1 GLU 172 HG3 0.07 -0.02 0.07 -0.04 2.34 2.42 1xqwA1 ALA 173 H 0.02 0.37 -0.45 -0.55 8.40 7.79 1xqwA1 ALA 173 HA -0.02 -0.01 0.51 -0.75 4.34 4.06 1xqwA1 ALA 173 HB3 0.06 0.07 0.13 -0.04 1.41 1.63 1xqwA1 VAL 174 H -0.16 0.47 -0.10 -0.55 8.24 7.89 1xqwA1 VAL 174 HA 0.14 0.01 0.43 -0.75 4.13 3.96 1xqwA1 VAL 174 HB -0.24 0.17 0.19 -0.04 2.12 2.19 1xqwA1 VAL 174 HG13 -0.71 -0.03 -0.12 -0.04 0.97 0.08 1xqwA1 VAL 174 HG23 -0.22 0.05 -0.00 -0.04 0.95 0.74 1xqwA1 ASN 175 H -0.13 0.61 -0.07 -0.55 8.53 8.39 1xqwA1 ASN 175 HA -0.12 -0.02 0.37 -0.75 4.76 4.24 1xqwA1 ASN 175 HB2 -0.10 0.07 0.13 -0.04 2.88 2.94 1xqwA1 ASN 175 HB3 -0.05 0.10 0.13 -0.04 2.79 2.93 1xqwA1 ASN 175 HD21 -0.14 -0.01 -0.03 -0.04 7.03 6.81 1xqwA1 ASN 175 HD22 -0.06 0.04 -0.06 -0.04 7.74 7.62 1xqwA1 TYR 176 H -0.04 0.45 -0.32 -0.55 8.29 7.83 1xqwA1 TYR 176 HA -0.11 0.02 0.38 -0.75 4.56 4.10 1xqwA1 TYR 176 HB2 -0.92 0.08 0.16 -0.04 3.06 2.34 1xqwA1 TYR 176 HB3 -0.58 0.11 0.17 -0.04 2.98 2.64 1xqwA1 TYR 176 HD2 -0.18 0.02 -0.06 -0.04 7.15 6.89 1xqwA1 TYR 176 HE2 0.03 0.02 -0.00 -0.04 6.85 6.86 1xqwA1 PHE 177 H 0.26 0.55 -0.07 -0.55 8.34 8.53 1xqwA1 PHE 177 HA 0.07 0.05 0.37 -0.75 4.62 4.35 1xqwA1 PHE 177 HB2 0.05 0.09 0.12 -0.04 3.15 3.36 1xqwA1 PHE 177 HB3 0.33 0.08 0.16 -0.04 3.06 3.59 1xqwA1 PHE 177 HD2 0.31 0.02 -0.22 -0.04 7.28 7.36 1xqwA1 PHE 177 HE2 0.11 -0.01 -0.11 -0.04 7.38 7.32 1xqwA1 PHE 177 HZ 0.04 0.05 0.02 -0.04 7.32 7.39 1xqwA1 TYR 178 H 0.53 0.67 -0.25 -0.55 8.29 8.69 1xqwA1 TYR 178 HA 0.28 -0.09 0.47 -0.75 4.56 4.47 1xqwA1 TYR 178 HB2 0.22 0.24 0.20 -0.04 3.06 3.68 1xqwA1 TYR 178 HB3 0.47 -0.09 0.02 -0.04 2.98 3.34 1xqwA1 TYR 178 HD2 0.47 -0.04 -0.04 -0.04 7.15 7.50 1xqwA1 TYR 178 HE2 0.10 -0.02 -0.00 -0.04 6.85 6.88 1xqwA1 HIS 179 H 0.26 0.66 -0.02 -0.55 8.41 8.77 1xqwA1 HIS 179 HA 0.30 0.18 0.55 -0.75 4.63 4.91 1xqwA1 HIS 179 HB2 -0.09 0.13 0.19 -0.04 3.26 3.45 1xqwA1 HIS 179 HB3 -0.06 -0.06 0.12 -0.04 3.20 3.15 1xqwA1 HIS 179 HD2 -0.10 0.10 0.03 -0.04 6.97 6.96 1xqwA1 HIS 179 HE1 -0.22 0.00 0.12 -0.04 7.75 7.60 1xqwA1 GLN 180 H -0.16 0.17 -0.77 -0.55 8.47 7.17 1xqwA1 GLN 180 HA -0.36 0.14 0.87 -0.75 4.36 4.26 1xqwA1 GLN 180 HB2 -0.69 0.05 -0.04 -0.04 2.15 1.42 1xqwA1 GLN 180 HB3 -0.84 0.07 0.07 -0.04 2.02 1.28 1xqwA1 GLN 180 HG2 -0.50 0.00 -0.05 -0.04 2.40 1.81 1xqwA1 GLN 180 HG3 -0.76 -0.01 -0.06 -0.04 2.39 1.51 1xqwA1 GLN 180 HE21 -0.29 -0.04 -0.03 -0.04 6.97 6.57 1xqwA1 GLN 180 HE22 -0.58 0.03 -0.12 -0.04 7.69 6.98 1xqwA1 HIS 181 H -0.25 0.50 0.20 -0.55 8.41 8.31 1xqwA1 HIS 181 HA -0.08 0.33 0.98 -0.75 4.63 5.10 1xqwA1 HIS 181 HB2 -0.63 -0.00 0.05 -0.04 3.26 2.65 1xqwA1 HIS 181 HB3 -0.20 -0.14 0.10 -0.04 3.20 2.91 1xqwA1 HIS 181 HD2 -1.76 -0.04 -0.01 -0.04 6.97 5.11 1xqwA1 HIS 181 HE1 0.03 -0.02 -0.07 -0.04 7.75 7.65 1xqwA1 LEU 182 H -0.01 0.64 0.21 -0.55 8.37 8.66 1xqwA1 LEU 182 HA -0.00 0.03 1.01 -0.75 4.35 4.63 1xqwA1 LEU 182 HB2 -0.17 -0.02 0.12 -0.04 1.64 1.53 1xqwA1 LEU 182 HB3 -0.07 0.21 0.28 -0.04 1.64 2.02 1xqwA1 LEU 182 HG -0.49 -0.02 -0.18 -0.04 1.64 0.91 1xqwA1 LEU 182 HD13 -0.13 -0.04 0.07 -0.04 0.93 0.79 1xqwA1 LEU 182 HD23 -0.37 0.01 -0.00 -0.04 0.89 0.49 1xqwA1 LEU 183 H -0.16 0.71 0.13 -0.55 8.37 8.50 1xqwA1 LEU 183 HA -0.28 -0.05 0.63 -0.75 4.35 3.90 1xqwA1 LEU 183 HB2 -1.27 -0.05 -0.18 -0.04 1.64 0.10 1xqwA1 LEU 183 HB3 -1.50 0.08 0.05 -0.04 1.64 0.23 1xqwA1 LEU 183 HG -0.55 -0.05 0.05 -0.04 1.64 1.05 1xqwA1 LEU 183 HD13 -1.30 0.00 -0.04 -0.04 0.93 -0.45 1xqwA1 LEU 183 HD23 -0.25 -0.01 -0.17 -0.04 0.89 0.41 1xqwA1 ARG 184 H -0.09 0.05 -0.08 -0.55 8.46 7.78 1xqwA1 ARG 184 HA 0.03 0.40 0.65 -0.75 4.34 4.67 1xqwA1 ARG 184 HB2 -0.04 -0.06 0.16 -0.04 1.90 1.91 1xqwA1 ARG 184 HB3 -0.07 0.06 0.10 -0.04 1.80 1.85 1xqwA1 ARG 184 HG2 -0.18 0.24 -0.10 -0.04 1.67 1.59 1xqwA1 ARG 184 HG3 -0.09 -0.25 -0.33 -0.04 1.67 0.97 1xqwA1 ARG 184 HD2 -0.18 0.06 -0.25 -0.04 3.22 2.81 1xqwA1 ARG 184 HD3 -0.05 -0.04 -0.25 -0.04 3.22 2.84 1xqwA1 SER 185 H 0.30 0.55 0.07 -0.55 8.46 8.83 1xqwA1 SER 185 HA 0.12 0.12 0.57 -0.75 4.49 4.54 1xqwA1 SER 185 HB2 0.04 0.13 -0.17 -0.04 3.95 3.90 1xqwA1 SER 185 HB3 0.04 -0.06 -0.26 -0.04 3.93 3.61 1xqwA1 GLU 186 H 0.13 0.19 0.11 -0.55 8.60 8.48 1xqwA1 GLU 186 HA 0.14 0.18 0.68 -0.75 4.29 4.54 1xqwA1 GLU 186 HB2 0.01 0.03 0.10 -0.04 2.09 2.18 1xqwA1 GLU 186 HB3 0.00 0.04 0.09 -0.04 1.99 2.08 1xqwA1 GLU 186 HG2 0.02 0.04 0.02 -0.04 2.34 2.38 1xqwA1 GLU 186 HG3 0.05 -0.00 0.08 -0.04 2.34 2.42 1xqwA1 ASP 187 H 0.20 0.04 -0.34 -0.55 8.40 7.76 1xqwA1 ASP 187 HA 0.06 0.18 0.73 -0.75 4.63 4.85 1xqwA1 ASP 187 HB2 0.04 0.03 -0.16 -0.04 2.71 2.58 1xqwA1 ASP 187 HB3 0.06 -0.04 0.10 -0.04 2.70 2.79 1xqwA1 TRP 188 H 0.22 0.17 -0.07 -0.55 7.97 7.75 1xqwA1 TRP 188 HA -0.17 0.08 0.42 -0.75 4.62 4.19 1xqwA1 TRP 188 HB2 -0.13 0.01 0.04 -0.04 3.23 3.11 1xqwA1 TRP 188 HB3 -0.22 -0.03 -0.04 -0.04 3.23 2.90 1xqwA1 TRP 188 HD1 -0.06 -0.19 -0.37 -0.04 7.22 6.56 1xqwA1 TRP 188 HE1 -0.35 0.26 0.11 -0.04 10.20 10.18 1xqwA1 TRP 188 HE3 -0.15 -0.04 -0.10 -0.04 7.59 7.25 1xqwA1 TRP 188 HZ2 -0.58 0.08 -0.14 -0.04 7.44 6.76 1xqwA1 TRP 188 HZ3 -0.05 -0.01 -0.06 -0.04 7.13 6.96 1xqwA1 TRP 188 HH2 0.05 -0.05 -0.04 -0.04 7.19 7.10 1xqwA1 PRO 189 HA -0.16 0.23 0.48 -0.51 4.44 4.47 1xqwA1 PRO 189 HB2 -0.81 -0.11 0.06 -0.04 2.28 1.38 1xqwA1 PRO 189 HB3 -0.44 0.15 0.13 -0.04 2.02 1.83 1xqwA1 PRO 189 HG2 -1.19 -0.24 0.10 -0.04 2.03 0.67 1xqwA1 PRO 189 HG3 -1.77 0.10 0.08 -0.04 2.03 0.40 1xqwA1 PRO 189 HD2 -0.49 0.03 0.20 -0.04 3.68 3.38 1xqwA1 PRO 189 HD3 -0.30 0.26 0.19 -0.04 3.65 3.76 1xqwA1 PRO 190 HA -0.09 0.11 0.40 -0.51 4.44 4.35 1xqwA1 PRO 190 HB2 -0.07 0.00 0.04 -0.04 2.28 2.21 1xqwA1 PRO 190 HB3 -0.06 0.08 0.06 -0.04 2.02 2.06 1xqwA1 PRO 190 HG2 -0.05 0.09 0.08 -0.04 2.03 2.11 1xqwA1 PRO 190 HG3 -0.05 0.11 0.09 -0.04 2.03 2.13 1xqwA1 PRO 190 HD2 -0.12 0.07 0.20 -0.04 3.68 3.80 1xqwA1 PRO 190 HD3 -0.09 0.22 0.22 -0.04 3.65 3.97 1xqwA1 GLU 191 H -0.23 0.17 -0.24 -0.55 8.60 7.76 1xqwA1 GLU 191 HA -0.09 0.07 0.29 -0.75 4.29 3.81 1xqwA1 GLU 191 HB2 -0.28 -0.03 -0.02 -0.04 2.09 1.72 1xqwA1 GLU 191 HB3 0.06 0.21 -0.19 -0.04 1.99 2.03 1xqwA1 GLU 191 HG2 0.11 0.06 0.01 -0.04 2.34 2.48 1xqwA1 GLU 191 HG3 -0.02 0.00 -0.02 -0.04 2.34 2.26 1xqwA1 VAL 192 H -0.46 0.26 -0.32 -0.55 8.24 7.17 1xqwA1 VAL 192 HA -0.09 -0.03 0.45 -0.75 4.13 3.70 1xqwA1 VAL 192 HB -0.38 0.18 0.07 -0.04 2.12 1.96 1xqwA1 VAL 192 HG13 -0.37 -0.00 -0.13 -0.04 0.97 0.43 1xqwA1 VAL 192 HG23 -0.88 -0.01 0.04 -0.04 0.95 0.06 1xqwA1 LEU 193 H -0.09 0.47 -0.16 -0.55 8.37 8.03 1xqwA1 LEU 193 HA 0.05 0.02 0.35 -0.75 4.35 4.01 1xqwA1 LEU 193 HB2 -0.05 0.10 0.09 -0.04 1.64 1.73 1xqwA1 LEU 193 HB3 -0.04 0.00 -0.01 -0.04 1.64 1.55 1xqwA1 LEU 193 HG 0.07 0.09 -0.15 -0.04 1.64 1.61 1xqwA1 LEU 193 HD13 -0.03 0.00 -0.08 -0.04 0.93 0.78 1xqwA1 LEU 193 HD23 0.09 -0.02 -0.04 -0.04 0.89 0.88 1xqwA1 LYS 194 H -0.08 0.58 -0.27 -0.55 8.42 8.10 1xqwA1 LYS 194 HA -0.14 0.08 0.40 -0.75 4.32 3.90 1xqwA1 LYS 194 HB2 -0.09 0.13 0.05 -0.04 1.87 1.92 1xqwA1 LYS 194 HB3 -0.04 -0.02 0.04 -0.04 1.79 1.73 1xqwA1 LYS 194 HG2 -0.15 -0.07 -0.11 -0.04 1.46 1.09 1xqwA1 LYS 194 HG3 -0.23 0.05 0.02 -0.04 1.46 1.25 1xqwA1 LYS 194 HD2 -0.06 0.03 -0.06 -0.04 1.69 1.56 1xqwA1 LYS 194 HD3 0.01 -0.09 -0.05 -0.04 1.68 1.51 1xqwA1 LYS 194 HE2 0.03 -0.03 -0.05 -0.04 2.99 2.91 1xqwA1 LYS 194 HE3 -0.11 0.05 -0.04 -0.04 2.99 2.85 1xqwA1 SER 195 H -0.01 0.41 -0.22 -0.55 8.46 8.10 1xqwA1 SER 195 HA 0.14 -0.01 0.37 -0.75 4.49 4.24 1xqwA1 SER 195 HB2 0.04 0.20 0.17 -0.04 3.95 4.33 1xqwA1 SER 195 HB3 0.07 -0.08 0.02 -0.04 3.93 3.91 1xqwA1 LEU 196 H -0.05 0.48 -0.16 -0.55 8.37 8.10 1xqwA1 LEU 196 HA -0.13 0.00 0.43 -0.75 4.35 3.90 1xqwA1 LEU 196 HB2 0.00 0.13 0.16 -0.04 1.64 1.89 1xqwA1 LEU 196 HB3 0.00 0.02 -0.01 -0.04 1.64 1.61 1xqwA1 LEU 196 HG -0.05 0.06 0.02 -0.04 1.64 1.64 1xqwA1 LEU 196 HD13 0.33 -0.01 -0.07 -0.04 0.93 1.13 1xqwA1 LEU 196 HD23 -0.04 -0.02 -0.01 -0.04 0.89 0.78 1xqwA1 GLU 197 H -0.07 0.59 -0.13 -0.55 8.60 8.45 1xqwA1 GLU 197 HA -0.07 0.03 0.39 -0.75 4.29 3.89 1xqwA1 GLU 197 HB2 -0.11 0.03 0.12 -0.04 2.09 2.09 1xqwA1 GLU 197 HB3 -0.20 0.10 0.18 -0.04 1.99 2.02 1xqwA1 GLU 197 HG2 -0.19 -0.03 -0.02 -0.04 2.34 2.06 1xqwA1 GLU 197 HG3 -0.19 0.00 -0.20 -0.04 2.34 1.92 1xqwA1 TYR 198 H -0.03 0.50 -0.19 -0.55 8.29 8.02 1xqwA1 TYR 198 HA -0.05 0.03 0.44 -0.75 4.56 4.22 1xqwA1 TYR 198 HB2 -0.09 0.01 0.17 -0.04 3.06 3.11 1xqwA1 TYR 198 HB3 -0.09 0.03 -0.01 -0.04 2.98 2.87 1xqwA1 TYR 198 HD2 -0.07 -0.02 -0.03 -0.04 7.15 6.99 1xqwA1 TYR 198 HE2 -0.07 0.03 -0.08 -0.04 6.85 6.69 1xqwA1 ALA 199 H -0.03 0.39 -0.19 -0.55 8.40 8.01 1xqwA1 ALA 199 HA -0.05 0.34 0.62 -0.75 4.34 4.49 1xqwA1 ALA 199 HB3 -0.46 -0.04 0.05 -0.04 1.41 0.92 1xqwA1 GLU 200 H -0.04 0.35 -0.18 -0.55 8.60 8.19 1xqwA1 GLU 200 HA 0.05 0.05 0.50 -0.75 4.29 4.14 1xqwA1 GLU 200 HB2 -0.01 -0.06 0.10 -0.04 2.09 2.09 1xqwA1 GLU 200 HB3 -0.01 0.09 0.13 -0.04 1.99 2.16 1xqwA1 GLU 200 HG2 0.01 0.03 -0.04 -0.04 2.34 2.30 1xqwA1 GLU 200 HG3 0.03 -0.02 0.08 -0.04 2.34 2.39 1xqwA1 ARG 201 H 0.03 0.27 -0.18 -0.55 8.46 8.03 1xqwA1 ARG 201 HA 0.03 0.05 0.63 -0.75 4.34 4.30 1xqwA1 ARG 201 HB2 0.10 0.01 0.15 -0.04 1.90 2.12 1xqwA1 ARG 201 HB3 0.04 -0.07 0.05 -0.04 1.80 1.78 1xqwA1 ARG 201 HG2 -0.04 0.43 0.03 -0.04 1.67 2.05 1xqwA1 ARG 201 HG3 -0.07 -0.11 -0.04 -0.04 1.67 1.41 1xqwA1 ARG 201 HD2 -0.02 -0.06 -0.01 -0.04 3.22 3.09 1xqwA1 ARG 201 HD3 -0.00 0.09 -0.07 -0.04 3.22 3.19 1xqwA1 ARG 202 H 0.08 0.43 0.03 -0.55 8.46 8.44 1xqwA1 ARG 202 HA 0.07 0.11 0.68 -0.75 4.34 4.45 1xqwA1 ARG 202 HB2 0.04 -0.07 0.21 -0.04 1.90 2.03 1xqwA1 ARG 202 HB3 0.05 -0.03 0.31 -0.04 1.80 2.09 1xqwA1 ARG 202 HG2 0.11 0.28 0.23 -0.04 1.67 2.24 1xqwA1 ARG 202 HG3 -0.01 -0.15 0.15 -0.04 1.67 1.62 1xqwA1 ARG 202 HD2 0.08 0.00 -0.12 -0.04 3.22 3.14 1xqwA1 ARG 202 HD3 0.14 -0.04 -0.03 -0.04 3.22 3.26 1xqwA1 ASN 203 H 0.11 0.10 0.24 -0.55 8.53 8.42 1xqwA1 ASN 203 HA 0.10 0.32 0.99 -0.75 4.76 5.42 1xqwA1 ASN 203 HB2 0.23 -0.02 0.08 -0.04 2.88 3.13 1xqwA1 ASN 203 HB3 0.15 -0.02 0.07 -0.04 2.79 2.94 1xqwA1 ASN 203 HD21 0.08 0.04 -0.00 -0.04 7.03 7.11 1xqwA1 ASN 203 HD22 0.13 -0.04 0.03 -0.04 7.74 7.82 1xqwA1 VAL 204 H 0.06 0.18 0.13 -0.55 8.24 8.07 1xqwA1 VAL 204 HA 0.12 0.04 0.33 -0.75 4.13 3.86 1xqwA1 VAL 204 HB -0.12 0.02 0.03 -0.04 2.12 2.01 1xqwA1 VAL 204 HG13 -0.31 0.01 -0.35 -0.04 0.97 0.27 1xqwA1 VAL 204 HG23 -0.49 0.06 0.01 -0.04 0.95 0.49 1xqwA1 TYR 205 H 0.13 0.22 -0.15 -0.55 8.29 7.95 1xqwA1 TYR 205 HA -0.09 0.26 0.47 -0.75 4.56 4.45 1xqwA1 TYR 205 HB2 -0.04 0.01 0.17 -0.04 3.06 3.16 1xqwA1 TYR 205 HB3 -0.02 0.20 0.03 -0.04 2.98 3.14 1xqwA1 TYR 205 HD2 -0.06 0.21 -0.17 -0.04 7.15 7.09 1xqwA1 TYR 205 HE2 -0.05 0.06 -0.17 -0.04 6.85 6.65 1xqwA1 ARG 206 H 0.09 0.22 -0.25 -0.55 8.46 7.97 1xqwA1 ARG 206 HA -0.12 0.07 0.38 -0.75 4.34 3.92 1xqwA1 ARG 206 HB2 0.04 0.06 0.06 -0.04 1.90 2.02 1xqwA1 ARG 206 HB3 0.05 0.09 0.12 -0.04 1.80 2.01 1xqwA1 ARG 206 HG2 0.00 -0.01 -0.23 -0.04 1.67 1.39 1xqwA1 ARG 206 HG3 -0.03 -0.04 -0.01 -0.04 1.67 1.56 1xqwA1 ARG 206 HD2 0.01 -0.04 -0.02 -0.04 3.22 3.13 1xqwA1 ARG 206 HD3 0.02 0.03 0.00 -0.04 3.22 3.23 1xqwA1 ILE 207 H 0.07 0.42 -0.15 -0.55 8.25 8.05 1xqwA1 ILE 207 HA 0.03 0.15 0.61 -0.75 4.18 4.21 1xqwA1 ILE 207 HB 0.31 -0.03 0.06 -0.04 1.89 2.19 1xqwA1 ILE 207 HG12 0.12 0.21 0.02 -0.04 1.49 1.80 1xqwA1 ILE 207 HG13 0.10 -0.08 -0.05 -0.04 1.21 1.14 1xqwA1 ILE 207 HG23 0.07 -0.02 -0.08 -0.04 0.93 0.86 1xqwA1 ILE 207 HD13 0.01 0.01 -0.07 -0.04 0.88 0.79 1xqwA1 MET 208 H 0.02 0.75 0.09 -0.55 8.47 8.78 1xqwA1 MET 208 HA 0.03 -0.05 0.90 -0.75 4.52 4.64 1xqwA1 MET 208 HB2 -0.10 0.15 0.05 -0.04 2.15 2.21 1xqwA1 MET 208 HB3 -0.10 -0.10 -0.04 -0.04 2.03 1.75 1xqwA1 MET 208 HG2 0.14 0.09 -0.04 -0.04 2.63 2.78 1xqwA1 MET 208 HG3 0.22 -0.01 -0.06 -0.04 2.56 2.67 1xqwA1 MET 208 HE3 0.09 -0.04 -0.32 -0.04 2.10 1.79 1xqwA1 ASN 209 H -0.19 0.43 0.01 -0.55 8.53 8.23 1xqwA1 ASN 209 HA -0.14 0.02 0.90 -0.75 4.76 4.79 1xqwA1 ASN 209 HB2 -0.24 -0.07 0.00 -0.04 2.88 2.53 1xqwA1 ASN 209 HB3 -0.77 0.28 0.24 -0.04 2.79 2.50 1xqwA1 ASN 209 HD21 -0.33 0.05 -0.47 -0.04 7.03 6.24 1xqwA1 ASN 209 HD22 -1.37 0.21 -0.19 -0.04 7.74 6.35 1xqwA1 GLY 210 H -0.52 0.62 0.24 -0.55 8.43 8.22 1xqwA1 GLY 210 HA2 -0.18 0.14 0.27 -0.51 4.01 3.74 1xqwA1 GLY 210 HA3 -0.20 0.14 0.86 -0.51 4.01 4.31 1xqwA1 PRO 211 HA -0.25 0.07 0.41 -0.51 4.44 4.17 1xqwA1 PRO 211 HB2 -0.61 -0.04 0.07 -0.04 2.28 1.66 1xqwA1 PRO 211 HB3 -1.07 -0.01 0.09 -0.04 2.02 0.99 1xqwA1 PRO 211 HG2 -0.65 0.05 0.12 -0.04 2.03 1.50 1xqwA1 PRO 211 HG3 -0.44 0.05 0.11 -0.04 2.03 1.71 1xqwA1 PRO 211 HD2 -0.21 0.35 0.33 -0.04 3.68 4.11 1xqwA1 PRO 211 HD3 -0.17 0.12 0.27 -0.04 3.65 3.82 1xqwA1 ASN 212 H -0.25 0.27 -0.22 -0.55 8.53 7.78 1xqwA1 ASN 212 HA 0.11 0.18 0.42 -0.75 4.76 4.72 1xqwA1 ASN 212 HB2 -0.16 -0.15 0.11 -0.04 2.88 2.64 1xqwA1 ASN 212 HB3 -0.13 0.24 -0.18 -0.04 2.79 2.68 1xqwA1 ASN 212 HD21 0.02 0.06 -0.14 -0.04 7.03 6.93 1xqwA1 ASN 212 HD22 -0.06 0.10 -0.23 -0.04 7.74 7.51 1xqwA1 GLU 213 H 0.08 0.16 0.08 -0.55 8.60 8.37 1xqwA1 GLU 213 HA 0.05 0.11 0.30 -0.75 4.29 3.99 1xqwA1 GLU 213 HB2 0.07 -0.01 0.07 -0.04 2.09 2.18 1xqwA1 GLU 213 HB3 0.07 0.04 -0.03 -0.04 1.99 2.02 1xqwA1 GLU 213 HG2 -0.07 0.01 0.07 -0.04 2.34 2.31 1xqwA1 GLU 213 HG3 -0.44 -0.01 0.03 -0.04 2.34 1.87 1xqwA1 PHE 214 H -0.83 0.05 -0.28 -0.55 8.34 6.72 1xqwA1 PHE 214 HA -0.02 0.24 0.87 -0.75 4.62 4.95 1xqwA1 PHE 214 HB2 -0.18 0.06 0.11 -0.04 3.15 3.10 1xqwA1 PHE 214 HB3 -0.38 0.01 -0.03 -0.04 3.06 2.61 1xqwA1 PHE 214 HD2 -0.50 0.02 -0.19 -0.04 7.28 6.57 1xqwA1 PHE 214 HE2 -0.04 0.02 -0.05 -0.04 7.38 7.27 1xqwA1 PHE 214 HZ -0.28 0.00 -0.08 -0.04 7.32 6.93 1xqwA1 THR 215 H -0.19 0.38 -0.49 -0.55 8.28 7.43 1xqwA1 THR 215 HA 0.09 0.25 0.79 -0.75 4.39 4.77 1xqwA1 THR 215 HB -0.17 -0.18 0.13 -0.04 4.32 4.06 1xqwA1 THR 215 HG23 0.07 0.02 0.06 -0.04 1.22 1.33 1xqwA1 ILE 216 H 0.03 0.18 -0.30 -0.55 8.25 7.61 1xqwA1 ILE 216 HA -0.08 0.20 0.43 -0.75 4.18 3.98 1xqwA1 ILE 216 HB 0.04 -0.01 0.19 -0.04 1.89 2.07 1xqwA1 ILE 216 HG12 -0.01 0.03 -0.07 -0.04 1.49 1.41 1xqwA1 ILE 216 HG13 0.02 -0.11 -0.14 -0.04 1.21 0.93 1xqwA1 ILE 216 HG23 0.01 -0.03 -0.01 -0.04 0.93 0.85 1xqwA1 ILE 216 HD13 0.07 0.00 0.01 -0.04 0.88 0.92 1xqwA1 THR 217 H -0.06 0.35 0.43 -0.55 8.28 8.45 1xqwA1 THR 217 HA 0.02 0.14 0.92 -0.75 4.39 4.72 1xqwA1 THR 217 HB 0.02 -0.02 0.21 -0.04 4.32 4.49 1xqwA1 THR 217 HG23 0.04 -0.02 -0.18 -0.04 1.22 1.02 1xqwA1 GLY 218 H -0.04 0.31 -0.04 -0.55 8.43 8.12 1xqwA1 GLY 218 HA2 -0.02 0.18 0.27 -0.51 4.01 3.93 1xqwA1 GLY 218 HA3 -0.04 0.02 -0.36 -0.51 4.01 3.12 1xqwA1 THR 219 H 0.03 0.33 0.35 -0.55 8.28 8.44 1xqwA1 THR 219 HA 0.05 0.13 0.55 -0.75 4.39 4.37 1xqwA1 THR 219 HB 0.08 -0.06 0.22 -0.04 4.32 4.52 1xqwA1 THR 219 HG23 0.05 0.07 0.10 -0.04 1.22 1.39 1xqwA1 ILE 220 H 0.04 0.33 -0.35 -0.55 8.25 7.71 1xqwA1 ILE 220 HA 0.15 0.19 1.05 -0.75 4.18 4.82 1xqwA1 ILE 220 HB 0.07 -0.11 0.13 -0.04 1.89 1.95 1xqwA1 ILE 220 HG12 -0.01 0.51 0.11 -0.04 1.49 2.05 1xqwA1 ILE 220 HG13 0.06 0.02 -0.28 -0.04 1.21 0.97 1xqwA1 ILE 220 HG23 -0.01 -0.01 -0.08 -0.04 0.93 0.78 1xqwA1 ILE 220 HD13 -0.02 -0.04 -0.06 -0.04 0.88 0.73 1xqwA1 LYS 221 H 0.07 0.41 -0.20 -0.55 8.42 8.15 1xqwA1 LYS 221 HA 0.10 0.02 0.26 -0.75 4.32 3.95 1xqwA1 LYS 221 HB2 0.06 0.01 0.09 -0.04 1.87 1.99 1xqwA1 LYS 221 HB3 0.05 0.09 0.02 -0.04 1.79 1.90 1xqwA1 LYS 221 HG2 0.07 0.02 -0.02 -0.04 1.46 1.49 1xqwA1 LYS 221 HG3 0.07 -0.07 -0.19 -0.04 1.46 1.22 1xqwA1 LYS 221 HD2 0.04 -0.05 0.00 -0.04 1.69 1.65 1xqwA1 LYS 221 HD3 0.04 0.18 -0.07 -0.04 1.68 1.78 1xqwA1 LYS 221 HE2 0.04 0.00 -0.01 -0.04 2.99 2.98 1xqwA1 LYS 221 HE3 0.04 0.01 -0.03 -0.04 2.99 2.97 1xqwA1 ASP 222 H 0.14 0.06 -0.51 -0.55 8.40 7.55 1xqwA1 ASP 222 HA 0.09 0.19 0.89 -0.75 4.63 5.05 1xqwA1 ASP 222 HB2 0.10 0.01 -0.03 -0.04 2.71 2.75 1xqwA1 ASP 222 HB3 0.06 -0.02 0.08 -0.04 2.70 2.79 1xqwA1 TRP 223 H 0.33 0.47 -0.07 -0.55 7.97 8.15 1xqwA1 TRP 223 HA 0.05 0.01 0.40 -0.75 4.62 4.33 1xqwA1 TRP 223 HB2 0.09 0.01 0.21 -0.04 3.23 3.50 1xqwA1 TRP 223 HB3 0.09 0.02 0.16 -0.04 3.23 3.45 1xqwA1 TRP 223 HD1 0.08 0.03 0.04 -0.04 7.22 7.33 1xqwA1 TRP 223 HE1 0.07 -0.00 -0.04 -0.04 10.20 10.19 1xqwA1 TRP 223 HE3 0.08 -0.09 -0.26 -0.04 7.59 7.28 1xqwA1 TRP 223 HZ2 0.04 0.04 -0.06 -0.04 7.44 7.41 1xqwA1 TRP 223 HZ3 0.05 0.00 -0.30 -0.04 7.13 6.84 1xqwA1 TRP 223 HH2 0.02 0.11 0.03 -0.04 7.19 7.31 1xqwA1 ASP 224 H -0.59 0.21 0.18 -0.55 8.40 7.66 1xqwA1 ASP 224 HA -0.53 0.12 0.85 -0.75 4.63 4.31 1xqwA1 ASP 224 HB2 -0.09 0.13 -0.15 -0.04 2.71 2.55 1xqwA1 ASP 224 HB3 -0.16 0.06 0.17 -0.04 2.70 2.73 1xqwA1 ILE 225 H -0.76 0.63 0.28 -0.55 8.25 7.85 1xqwA1 ILE 225 HA -0.31 0.24 0.97 -0.75 4.18 4.34 1xqwA1 ILE 225 HB -0.18 -0.02 0.22 -0.04 1.89 1.86 1xqwA1 ILE 225 HG12 -0.16 0.02 -0.02 -0.04 1.49 1.28 1xqwA1 ILE 225 HG13 -1.35 0.02 0.07 -0.04 1.21 -0.10 1xqwA1 ILE 225 HG23 -0.44 0.00 -0.11 -0.04 0.93 0.34 1xqwA1 ILE 225 HD13 -0.04 0.01 -0.14 -0.04 0.88 0.68 1xqwA1 THR 226 H -0.21 0.17 -0.01 -0.55 8.28 7.69 1xqwA1 THR 226 HA -0.07 0.06 0.39 -0.75 4.39 4.01 1xqwA1 THR 226 HB -0.07 0.02 0.01 -0.04 4.32 4.24 1xqwA1 THR 226 HG23 -0.03 0.04 -0.09 -0.04 1.22 1.10 1xqwA1 ASP 227 H -0.10 0.07 -0.34 -0.55 8.40 7.48 1xqwA1 ASP 227 HA -0.04 0.18 0.54 -0.75 4.63 4.55 1xqwA1 ASP 227 HB2 -0.04 0.06 0.11 -0.04 2.71 2.80 1xqwA1 ASP 227 HB3 -0.05 -0.03 0.04 -0.04 2.70 2.61 1xqwA1 LYS 228 H -0.08 0.43 -0.35 -0.55 8.42 7.86 1xqwA1 LYS 228 HA -0.04 0.23 0.90 -0.75 4.32 4.66 1xqwA1 LYS 228 HB2 -0.04 0.04 0.04 -0.04 1.87 1.86 1xqwA1 LYS 228 HB3 -0.03 0.03 0.07 -0.04 1.79 1.82 1xqwA1 LYS 228 HG2 -0.09 -0.19 -0.09 -0.04 1.46 1.05 1xqwA1 LYS 228 HG3 -0.11 -0.06 0.10 -0.04 1.46 1.35 1xqwA1 LYS 228 HD2 -0.06 -0.02 0.00 -0.04 1.69 1.57 1xqwA1 LYS 228 HD3 -0.04 0.04 0.00 -0.04 1.68 1.65 1xqwA1 LYS 228 HE2 -0.04 0.08 -0.05 -0.04 2.99 2.94 1xqwA1 LYS 228 HE3 -0.05 -0.07 -0.20 -0.04 2.99 2.63 1xqwA1 ILE 229 H -0.04 0.25 0.05 -0.55 8.25 7.97 1xqwA1 ILE 229 HA 0.01 0.07 0.30 -0.75 4.18 3.80 1xqwA1 ILE 229 HB 0.02 0.06 0.02 -0.04 1.89 1.94 1xqwA1 ILE 229 HG12 -0.03 0.00 0.15 -0.04 1.49 1.58 1xqwA1 ILE 229 HG13 -0.01 0.09 -0.08 -0.04 1.21 1.17 1xqwA1 ILE 229 HG23 0.03 0.00 -0.01 -0.04 0.93 0.91 1xqwA1 ILE 229 HD13 0.01 -0.01 0.01 -0.04 0.88 0.85 1xqwA1 SER 230 H -0.02 0.09 -0.55 -0.55 8.46 7.44 1xqwA1 SER 230 HA -0.01 0.35 0.32 -0.75 4.49 4.40 1xqwA1 SER 230 HB2 -0.02 0.07 0.15 -0.04 3.95 4.11 1xqwA1 SER 230 HB3 -0.02 -0.08 0.07 -0.04 3.93 3.86 1xqwA1 ALA 231 H -0.01 0.40 -0.38 -0.55 8.40 7.86 1xqwA1 ALA 231 HA -0.01 0.04 0.39 -0.75 4.34 4.01 1xqwA1 ALA 231 HB3 -0.02 -0.02 0.10 -0.04 1.41 1.43 1xqwA1 ILE 232 H 0.00 0.46 -0.49 -0.55 8.25 7.68 1xqwA1 ILE 232 HA 0.01 -0.00 0.51 -0.75 4.18 3.94 1xqwA1 ILE 232 HB 0.03 0.08 0.10 -0.04 1.89 2.06 1xqwA1 ILE 232 HG12 0.02 0.14 0.06 -0.04 1.49 1.67 1xqwA1 ILE 232 HG13 0.05 -0.11 -0.02 -0.04 1.21 1.08 1xqwA1 ILE 232 HG23 0.04 -0.01 -0.15 -0.04 0.93 0.77 1xqwA1 ILE 232 HD13 0.03 -0.01 -0.34 -0.04 0.88 0.51 1xqwA1 LYS 233 H 0.00 0.08 0.18 -0.55 8.42 8.12 1xqwA1 LYS 233 HA 0.01 0.27 0.90 -0.75 4.32 4.74 1xqwA1 LYS 233 HB2 -0.01 -0.01 0.06 -0.04 1.87 1.87 1xqwA1 LYS 233 HB3 -0.01 -0.03 0.07 -0.04 1.79 1.78 1xqwA1 LYS 233 HG2 -0.01 -0.08 -0.01 -0.04 1.46 1.32 1xqwA1 LYS 233 HG3 -0.00 -0.01 0.02 -0.04 1.46 1.42 1xqwA1 LYS 233 HD2 -0.00 0.18 -0.81 -0.04 1.69 1.01 1xqwA1 LYS 233 HD3 -0.01 0.13 -0.23 -0.04 1.68 1.53 1xqwA1 LYS 233 HE2 -0.01 -0.11 -0.03 -0.04 2.99 2.80 1xqwA1 LYS 233 HE3 -0.01 -0.05 -0.02 -0.04 2.99 2.87 1xqwA1 ILE 234 H 0.01 -0.07 -0.04 -0.55 8.25 7.61 1xqwA1 ILE 234 HA -0.02 0.18 0.60 -0.75 4.18 4.20 1xqwA1 ILE 234 HB -0.03 0.18 -0.10 -0.04 1.89 1.91 1xqwA1 ILE 234 HG12 0.03 -0.15 -0.05 -0.04 1.49 1.28 1xqwA1 ILE 234 HG13 0.05 0.06 -0.41 -0.04 1.21 0.87 1xqwA1 ILE 234 HG23 -0.02 0.01 -0.01 -0.04 0.93 0.87 1xqwA1 ILE 234 HD13 0.05 -0.03 -0.24 -0.04 0.88 0.62 1xqwA1 PRO 235 HA 0.00 0.06 0.42 -0.51 4.44 4.41 1xqwA1 PRO 235 HB2 -0.35 -0.04 0.19 -0.04 2.28 2.04 1xqwA1 PRO 235 HB3 -0.92 0.01 0.09 -0.04 2.02 1.16 1xqwA1 PRO 235 HG2 -0.29 0.10 0.19 -0.04 2.03 1.98 1xqwA1 PRO 235 HG3 -0.18 0.01 0.13 -0.04 2.03 1.95 1xqwA1 PRO 235 HD2 -0.10 0.39 0.28 -0.04 3.68 4.21 1xqwA1 PRO 235 HD3 -0.06 0.09 0.26 -0.04 3.65 3.90 1xqwA1 THR 236 H 0.13 0.26 0.19 -0.55 8.28 8.32 1xqwA1 THR 236 HA 0.12 0.30 1.05 -0.75 4.39 5.10 1xqwA1 THR 236 HB 0.06 0.01 0.04 -0.04 4.32 4.38 1xqwA1 THR 236 HG23 0.03 -0.05 -0.22 -0.04 1.22 0.93 1xqwA1 LEU 237 H -0.27 0.67 0.42 -0.55 8.37 8.64 1xqwA1 LEU 237 HA -0.34 0.13 0.98 -0.75 4.35 4.37 1xqwA1 LEU 237 HB2 -1.88 0.08 -0.04 -0.04 1.64 -0.25 1xqwA1 LEU 237 HB3 -0.86 -0.03 0.17 -0.04 1.64 0.88 1xqwA1 LEU 237 HG -0.25 -0.11 -0.36 -0.04 1.64 0.87 1xqwA1 LEU 237 HD13 -0.21 0.01 -0.11 -0.04 0.93 0.58 1xqwA1 LEU 237 HD23 -0.31 -0.01 -0.16 -0.04 0.89 0.37 1xqwA1 ILE 238 H -0.09 0.92 0.33 -0.55 8.25 8.86 1xqwA1 ILE 238 HA -0.00 0.16 1.15 -0.75 4.18 4.73 1xqwA1 ILE 238 HB -0.02 0.08 0.25 -0.04 1.89 2.16 1xqwA1 ILE 238 HG12 0.04 -0.08 -0.09 -0.04 1.49 1.32 1xqwA1 ILE 238 HG13 0.01 -0.05 -0.34 -0.04 1.21 0.79 1xqwA1 ILE 238 HG23 0.05 -0.03 -0.09 -0.04 0.93 0.82 1xqwA1 ILE 238 HD13 0.11 0.02 -0.21 -0.04 0.88 0.75 1xqwA1 THR 239 H 0.07 0.62 0.47 -0.55 8.28 8.89 1xqwA1 THR 239 HA 0.18 0.36 1.20 -0.75 4.39 5.37 1xqwA1 THR 239 HB 0.53 0.01 0.11 -0.04 4.32 4.92 1xqwA1 THR 239 HG23 0.07 0.03 -0.24 -0.04 1.22 1.04 1xqwA1 VAL 240 H 0.30 0.56 0.44 -0.55 8.24 8.99 1xqwA1 VAL 240 HA 0.16 -0.05 0.67 -0.75 4.13 4.15 1xqwA1 VAL 240 HB 0.10 0.07 -0.09 -0.04 2.12 2.15 1xqwA1 VAL 240 HG13 0.06 -0.01 -0.15 -0.04 0.97 0.84 1xqwA1 VAL 240 HG23 0.08 0.05 -0.07 -0.04 0.95 0.96 1xqwA1 GLY 241 H 0.14 0.15 0.19 -0.55 8.43 8.36 1xqwA1 GLY 241 HA2 0.21 0.10 0.79 -0.51 4.01 4.60 1xqwA1 GLY 241 HA3 0.13 0.26 0.18 -0.51 4.01 4.07 1xqwA1 GLU 242 H 0.10 0.47 0.26 -0.55 8.60 8.88 1xqwA1 GLU 242 HA -0.09 0.03 0.40 -0.75 4.29 3.88 1xqwA1 GLU 242 HB2 -0.07 -0.00 0.16 -0.04 2.09 2.13 1xqwA1 GLU 242 HB3 -0.18 -0.05 0.27 -0.04 1.99 1.98 1xqwA1 GLU 242 HG2 -0.88 0.07 -0.12 -0.04 2.34 1.38 1xqwA1 GLU 242 HG3 -0.26 0.02 0.07 -0.04 2.34 2.12 1xqwA1 TYR 243 H 0.19 0.67 0.08 -0.55 8.29 8.67 1xqwA1 TYR 243 HA 0.10 0.20 0.71 -0.75 4.56 4.81 1xqwA1 TYR 243 HB2 0.03 -0.06 -0.06 -0.04 3.06 2.92 1xqwA1 TYR 243 HB3 0.07 0.12 0.14 -0.04 2.98 3.27 1xqwA1 TYR 243 HD2 0.04 0.06 -0.08 -0.04 7.15 7.12 1xqwA1 TYR 243 HE2 0.02 -0.06 0.01 -0.04 6.85 6.78 1xqwA1 ASP 244 H 0.09 0.38 -0.62 -0.55 8.40 7.70 1xqwA1 ASP 244 HA 0.09 -0.11 0.16 -0.75 4.63 4.01 1xqwA1 ASP 244 HB2 0.09 0.01 0.09 -0.04 2.71 2.87 1xqwA1 ASP 244 HB3 0.04 0.10 -0.26 -0.04 2.70 2.53 1xqwA1 GLU 245 H -0.05 0.27 0.26 -0.55 8.60 8.53 1xqwA1 GLU 245 HA -0.10 0.13 0.40 -0.75 4.29 3.97 1xqwA1 GLU 245 HB2 0.21 0.02 0.03 -0.04 2.09 2.30 1xqwA1 GLU 245 HB3 0.16 0.00 0.03 -0.04 1.99 2.14 1xqwA1 GLU 245 HG2 -0.28 0.01 0.18 -0.04 2.34 2.21 1xqwA1 GLU 245 HG3 -0.43 0.01 -0.06 -0.04 2.34 1.82 1xqwA1 VAL 246 H -0.21 -0.01 -0.42 -0.55 8.24 7.06 1xqwA1 VAL 246 HA -0.01 0.15 0.74 -0.75 4.13 4.25 1xqwA1 VAL 246 HB -0.06 -0.11 0.19 -0.04 2.12 2.10 1xqwA1 VAL 246 HG13 0.06 0.02 -0.16 -0.04 0.97 0.85 1xqwA1 VAL 246 HG23 -0.14 0.00 -0.01 -0.04 0.95 0.76 1xqwA1 THR 247 H -0.01 0.23 -0.22 -0.55 8.28 7.74 1xqwA1 THR 247 HA 0.00 0.27 0.23 -0.75 4.39 4.13 1xqwA1 THR 247 HB -0.01 0.05 0.12 -0.04 4.32 4.45 1xqwA1 THR 247 HG23 -0.03 0.08 0.00 -0.04 1.22 1.24 1xqwA1 PRO 248 HA 0.03 0.04 0.42 -0.51 4.44 4.43 1xqwA1 PRO 248 HB2 -0.00 0.04 -0.04 -0.04 2.28 2.24 1xqwA1 PRO 248 HB3 0.01 0.04 0.01 -0.04 2.02 2.04 1xqwA1 PRO 248 HG2 -0.01 -0.00 0.04 -0.04 2.03 2.02 1xqwA1 PRO 248 HG3 -0.03 0.11 0.05 -0.04 2.03 2.12 1xqwA1 PRO 248 HD2 -0.01 0.15 0.23 -0.04 3.68 4.01 1xqwA1 PRO 248 HD3 0.01 0.34 0.14 -0.04 3.65 4.10 1xqwA1 ASN 249 H 0.01 0.13 -0.46 -0.55 8.53 7.66 1xqwA1 ASN 249 HA 0.02 0.12 0.41 -0.75 4.76 4.56 1xqwA1 ASN 249 HB2 0.02 -0.01 -0.02 -0.04 2.88 2.82 1xqwA1 ASN 249 HB3 0.02 0.05 -0.01 -0.04 2.79 2.81 1xqwA1 ASN 249 HD21 0.00 0.05 -0.01 -0.04 7.03 7.04 1xqwA1 ASN 249 HD22 0.01 0.02 -0.01 -0.04 7.74 7.72 1xqwA1 VAL 250 H 0.03 0.32 -0.27 -0.55 8.24 7.78 1xqwA1 VAL 250 HA 0.04 0.03 0.39 -0.75 4.13 3.84 1xqwA1 VAL 250 HB 0.05 0.27 -0.05 -0.04 2.12 2.35 1xqwA1 VAL 250 HG13 0.08 -0.02 -0.03 -0.04 0.97 0.96 1xqwA1 VAL 250 HG23 0.04 -0.03 -0.07 -0.04 0.95 0.86 1xqwA1 ALA 251 H 0.05 0.29 -0.26 -0.55 8.40 7.92 1xqwA1 ALA 251 HA 0.07 0.02 0.33 -0.75 4.34 4.00 1xqwA1 ALA 251 HB3 0.05 0.04 -0.01 -0.04 1.41 1.45 1xqwA1 ARG 252 H 0.05 0.61 -0.23 -0.55 8.46 8.33 1xqwA1 ARG 252 HA 0.12 0.02 0.31 -0.75 4.34 4.03 1xqwA1 ARG 252 HB2 0.04 0.01 0.07 -0.04 1.90 1.99 1xqwA1 ARG 252 HB3 0.04 0.14 0.15 -0.04 1.80 2.09 1xqwA1 ARG 252 HG2 0.06 -0.03 -0.24 -0.04 1.67 1.42 1xqwA1 ARG 252 HG3 0.06 -0.01 -0.04 -0.04 1.67 1.64 1xqwA1 ARG 252 HD2 0.03 -0.03 -0.04 -0.04 3.22 3.14 1xqwA1 ARG 252 HD3 0.03 0.06 0.01 -0.04 3.22 3.28 1xqwA1 VAL 253 H 0.05 0.32 -0.43 -0.55 8.24 7.62 1xqwA1 VAL 253 HA 0.03 0.05 0.34 -0.75 4.13 3.79 1xqwA1 VAL 253 HB 0.04 0.16 0.11 -0.04 2.12 2.39 1xqwA1 VAL 253 HG13 0.01 -0.03 -0.11 -0.04 0.97 0.80 1xqwA1 VAL 253 HG23 0.02 0.06 0.04 -0.04 0.95 1.03 1xqwA1 ILE 254 H 0.07 0.31 -0.29 -0.55 8.25 7.78 1xqwA1 ILE 254 HA 0.04 -0.01 0.40 -0.75 4.18 3.86 1xqwA1 ILE 254 HB 0.08 0.15 0.07 -0.04 1.89 2.14 1xqwA1 ILE 254 HG12 0.07 -0.10 -0.15 -0.04 1.49 1.28 1xqwA1 ILE 254 HG13 0.07 0.15 0.00 -0.04 1.21 1.39 1xqwA1 ILE 254 HG23 0.07 -0.01 -0.17 -0.04 0.93 0.78 1xqwA1 ILE 254 HD13 0.09 -0.05 -0.35 -0.04 0.88 0.54 1xqwA1 HIS 255 H 0.15 0.55 -0.08 -0.55 8.41 8.48 1xqwA1 HIS 255 HA 0.01 0.04 0.22 -0.75 4.63 4.14 1xqwA1 HIS 255 HB2 0.01 -0.07 -0.06 -0.04 3.26 3.10 1xqwA1 HIS 255 HB3 0.01 0.06 0.06 -0.04 3.20 3.29 1xqwA1 HIS 255 HD2 0.00 -0.05 -0.11 -0.04 6.97 6.76 1xqwA1 HIS 255 HE1 0.01 0.20 -0.06 -0.04 7.75 7.87 1xqwA1 GLU 256 H 0.02 0.53 -0.27 -0.55 8.60 8.33 1xqwA1 GLU 256 HA -0.20 0.00 0.31 -0.75 4.29 3.65 1xqwA1 GLU 256 HB2 -0.01 0.09 0.08 -0.04 2.09 2.21 1xqwA1 GLU 256 HB3 -0.04 -0.04 -0.10 -0.04 1.99 1.77 1xqwA1 GLU 256 HG2 -0.04 -0.04 -0.02 -0.04 2.34 2.20 1xqwA1 GLU 256 HG3 0.01 0.13 -0.03 -0.04 2.34 2.41 1xqwA1 LYS 257 H -0.02 0.28 -0.23 -0.55 8.42 7.89 1xqwA1 LYS 257 HA -0.03 0.03 0.47 -0.75 4.32 4.03 1xqwA1 LYS 257 HB2 -0.00 0.08 0.12 -0.04 1.87 2.03 1xqwA1 LYS 257 HB3 -0.01 -0.07 -0.27 -0.04 1.79 1.41 1xqwA1 LYS 257 HG2 -0.02 0.15 0.09 -0.04 1.46 1.63 1xqwA1 LYS 257 HG3 -0.02 -0.05 0.05 -0.04 1.46 1.39 1xqwA1 LYS 257 HD2 -0.02 -0.02 -0.15 -0.04 1.69 1.45 1xqwA1 LYS 257 HD3 -0.01 0.08 0.04 -0.04 1.68 1.74 1xqwA1 LYS 257 HE2 -0.02 -0.01 -0.06 -0.04 2.99 2.86 1xqwA1 LYS 257 HE3 -0.02 0.00 -0.03 -0.04 2.99 2.90 1xqwA1 ILE 258 H -0.01 0.36 -0.23 -0.55 8.25 7.83 1xqwA1 ILE 258 HA 0.00 0.24 0.77 -0.75 4.18 4.44 1xqwA1 ILE 258 HB 0.04 -0.08 0.08 -0.04 1.89 1.89 1xqwA1 ILE 258 HG12 0.04 -0.12 -0.07 -0.04 1.49 1.30 1xqwA1 ILE 258 HG13 0.02 0.22 -0.05 -0.04 1.21 1.36 1xqwA1 ILE 258 HG23 0.04 0.04 -0.17 -0.04 0.93 0.80 1xqwA1 ILE 258 HD13 0.03 -0.10 -0.11 -0.04 0.88 0.65 1xqwA1 ALA 259 H -0.01 0.26 0.18 -0.55 8.40 8.28 1xqwA1 ALA 259 HA -0.04 0.01 0.39 -0.75 4.34 3.95 1xqwA1 ALA 259 HB3 -0.01 -0.00 0.11 -0.04 1.41 1.47 1xqwA1 GLY 260 H 0.01 0.08 0.18 -0.55 8.43 8.15 1xqwA1 GLY 260 HA2 0.05 -0.07 0.37 -0.51 4.01 3.86 1xqwA1 GLY 260 HA3 0.05 0.09 0.43 -0.51 4.01 4.06 1xqwA1 SER 261 H 0.06 0.42 -0.48 -0.55 8.46 7.91 1xqwA1 SER 261 HA 0.09 0.08 0.55 -0.75 4.49 4.46 1xqwA1 SER 261 HB2 0.11 -0.16 -0.01 -0.04 3.95 3.85 1xqwA1 SER 261 HB3 0.08 0.04 0.01 -0.04 3.93 4.02 1xqwA1 GLU 262 H 0.01 0.49 0.39 -0.55 8.60 8.94 1xqwA1 GLU 262 HA 0.03 0.17 0.92 -0.75 4.29 4.66 1xqwA1 GLU 262 HB2 -0.09 -0.10 0.19 -0.04 2.09 2.05 1xqwA1 GLU 262 HB3 -0.02 -0.05 0.03 -0.04 1.99 1.91 1xqwA1 GLU 262 HG2 0.09 0.05 -0.04 -0.04 2.34 2.39 1xqwA1 GLU 262 HG3 0.11 0.14 0.01 -0.04 2.34 2.57 1xqwA1 LEU 263 H -0.22 0.25 0.15 -0.55 8.37 8.00 1xqwA1 LEU 263 HA -0.13 0.27 0.97 -0.75 4.35 4.71 1xqwA1 LEU 263 HB2 -0.72 0.04 -0.12 -0.04 1.64 0.79 1xqwA1 LEU 263 HB3 -0.59 0.01 0.08 -0.04 1.64 1.10 1xqwA1 LEU 263 HG -0.14 -0.06 -0.35 -0.04 1.64 1.05 1xqwA1 LEU 263 HD13 -0.04 0.02 -0.17 -0.04 0.93 0.70 1xqwA1 LEU 263 HD23 -0.08 -0.00 -0.13 -0.04 0.89 0.63 1xqwA1 HIS 264 H 0.04 0.74 0.35 -0.55 8.41 8.99 1xqwA1 HIS 264 HA -0.13 0.15 0.94 -0.75 4.63 4.84 1xqwA1 HIS 264 HB2 -0.12 0.05 -0.14 -0.04 3.26 3.00 1xqwA1 HIS 264 HB3 -0.07 -0.07 0.09 -0.04 3.20 3.10 1xqwA1 HIS 264 HD2 -0.16 0.05 -0.03 -0.04 6.97 6.79 1xqwA1 HIS 264 HE1 -0.87 -0.06 -0.12 -0.04 7.75 6.65 1xqwA1 VAL 265 H -0.36 0.23 0.11 -0.55 8.24 7.67 1xqwA1 VAL 265 HA 0.08 0.29 1.00 -0.75 4.13 4.75 1xqwA1 VAL 265 HB -0.13 -0.01 0.12 -0.04 2.12 2.06 1xqwA1 VAL 265 HG13 -0.02 -0.01 -0.31 -0.04 0.97 0.60 1xqwA1 VAL 265 HG23 -0.05 0.00 -0.14 -0.04 0.95 0.73 1xqwA1 PHE 266 H 0.41 0.58 0.29 -0.55 8.34 9.07 1xqwA1 PHE 266 HA 0.13 0.09 0.56 -0.75 4.62 4.65 1xqwA1 PHE 266 HB2 0.11 -0.07 0.11 -0.04 3.15 3.26 1xqwA1 PHE 266 HB3 0.10 0.05 -0.05 -0.04 3.06 3.13 1xqwA1 PHE 266 HD2 0.15 0.03 -0.05 -0.04 7.28 7.37 1xqwA1 PHE 266 HE2 0.03 -0.01 -0.21 -0.04 7.38 7.16 1xqwA1 PHE 266 HZ -0.17 0.08 -0.10 -0.04 7.32 7.09 1xqwA1 ARG 267 H 0.04 0.20 0.24 -0.55 8.46 8.38 1xqwA1 ARG 267 HA 0.04 0.01 0.51 -0.75 4.34 4.14 1xqwA1 ARG 267 HB2 0.04 0.01 0.12 -0.04 1.90 2.04 1xqwA1 ARG 267 HB3 0.04 0.02 0.07 -0.04 1.80 1.89 1xqwA1 ARG 267 HG2 -0.06 0.09 0.15 -0.04 1.67 1.81 1xqwA1 ARG 267 HG3 -0.02 0.03 0.07 -0.04 1.67 1.70 1xqwA1 ARG 267 HD2 -0.03 -0.03 0.07 -0.04 3.22 3.19 1xqwA1 ARG 267 HD3 -0.05 -0.02 -0.04 -0.04 3.22 3.07 1xqwA1 ASP 268 H 0.14 0.14 0.22 -0.55 8.40 8.36 1xqwA1 ASP 268 HA 0.38 0.04 0.36 -0.75 4.63 4.65 1xqwA1 ASP 268 HB2 0.12 0.18 0.09 -0.04 2.71 3.06 1xqwA1 ASP 268 HB3 0.11 0.01 0.19 -0.04 2.70 2.96 1xqwA1 CYS 269 H 0.22 0.14 -0.21 -0.55 8.50 8.10 1xqwA1 CYS 269 HA 0.11 0.22 0.82 -0.75 4.58 4.97 1xqwA1 CYS 269 HB2 0.21 0.08 -0.06 -0.04 2.97 3.17 1xqwA1 CYS 269 HB3 0.06 -0.16 -0.04 -0.04 2.97 2.79 1xqwA1 SER 270 H 0.05 0.05 -0.17 -0.55 8.46 7.85 1xqwA1 SER 270 HA 0.17 0.10 0.55 -0.75 4.49 4.55 1xqwA1 SER 270 HB2 0.08 0.30 -0.33 -0.04 3.95 3.95 1xqwA1 SER 270 HB3 0.06 0.24 -0.37 -0.04 3.93 3.81 1xqwA1 HIS 271 H 0.09 0.34 -0.03 -0.55 8.41 8.26 1xqwA1 HIS 271 HA -0.01 0.07 0.74 -0.75 4.63 4.68 1xqwA1 HIS 271 HB2 -0.02 0.14 0.39 -0.04 3.26 3.74 1xqwA1 HIS 271 HB3 -0.11 0.11 0.32 -0.04 3.20 3.48 1xqwA1 HIS 271 HD2 -0.09 0.02 0.06 -0.04 6.97 6.91 1xqwA1 HIS 271 HE1 0.05 0.29 0.33 -0.04 7.75 8.38 1xqwA1 LEU 272 H -0.08 0.59 0.17 -0.55 8.37 8.50 1xqwA1 LEU 272 HA -0.15 0.15 0.69 -0.75 4.35 4.28 1xqwA1 LEU 272 HB2 -0.16 0.02 0.26 -0.04 1.64 1.73 1xqwA1 LEU 272 HB3 0.19 -0.04 0.18 -0.04 1.64 1.93 1xqwA1 LEU 272 HG -0.26 0.16 0.07 -0.04 1.64 1.57 1xqwA1 LEU 272 HD13 -0.46 -0.00 -0.01 -0.04 0.93 0.41 1xqwA1 LEU 272 HD23 -0.24 0.01 -0.07 -0.04 0.89 0.55 1xqwA1 THR 273 H -0.20 0.60 -0.41 -0.55 8.28 7.72 1xqwA1 THR 273 HA -0.19 -0.00 0.24 -0.75 4.39 3.68 1xqwA1 THR 273 HB -0.72 0.04 -0.06 -0.04 4.32 3.54 1xqwA1 THR 273 HG23 -0.07 0.02 -0.15 -0.04 1.22 0.97 1xqwA1 MET 274 H -0.60 0.11 -0.42 -0.55 8.47 7.00 1xqwA1 MET 274 HA -0.80 0.13 0.27 -0.75 4.52 3.37 1xqwA1 MET 274 HB2 -0.93 0.03 -0.12 -0.04 2.15 1.09 1xqwA1 MET 274 HB3 -0.81 0.07 -0.02 -0.04 2.03 1.23 1xqwA1 MET 274 HG2 -0.54 0.06 -0.04 -0.04 2.63 2.07 1xqwA1 MET 274 HG3 -1.10 -0.04 -0.04 -0.04 2.56 1.34 1xqwA1 MET 274 HE3 0.00 0.01 -0.04 -0.04 2.10 2.04 1xqwA1 TRP 275 H -0.12 0.38 -0.39 -0.55 7.97 7.29 1xqwA1 TRP 275 HA -0.10 0.19 0.91 -0.75 4.62 4.86 1xqwA1 TRP 275 HB2 -0.20 0.06 0.11 -0.04 3.23 3.15 1xqwA1 TRP 275 HB3 -0.13 0.03 0.03 -0.04 3.23 3.12 1xqwA1 TRP 275 HD1 -0.17 -0.05 0.01 -0.04 7.22 6.97 1xqwA1 TRP 275 HE1 -0.00 0.51 0.15 -0.04 10.20 10.82 1xqwA1 TRP 275 HE3 -0.06 0.05 0.07 -0.04 7.59 7.62 1xqwA1 TRP 275 HZ2 -0.08 -0.02 -0.13 -0.04 7.44 7.17 1xqwA1 TRP 275 HZ3 -0.04 0.06 0.01 -0.04 7.13 7.13 1xqwA1 TRP 275 HH2 -0.06 0.03 -0.07 -0.04 7.19 7.05 1xqwA1 GLU 276 H -0.00 0.25 0.07 -0.55 8.60 8.37 1xqwA1 GLU 276 HA 0.04 0.13 0.44 -0.75 4.29 4.15 1xqwA1 GLU 276 HB2 -0.03 -0.07 0.03 -0.04 2.09 1.98 1xqwA1 GLU 276 HB3 0.02 0.16 0.07 -0.04 1.99 2.20 1xqwA1 GLU 276 HG2 -0.03 0.12 -0.02 -0.04 2.34 2.36 1xqwA1 GLU 276 HG3 -0.04 0.08 0.01 -0.04 2.34 2.35 1xqwA1 ASP 277 H -0.08 0.40 -0.30 -0.55 8.40 7.87 1xqwA1 ASP 277 HA 0.05 0.20 0.68 -0.75 4.63 4.81 1xqwA1 ASP 277 HB2 0.12 0.11 -0.16 -0.04 2.71 2.73 1xqwA1 ASP 277 HB3 0.04 0.01 0.09 -0.04 2.70 2.79 1xqwA1 ARG 278 H -0.01 0.35 -0.31 -0.55 8.46 7.94 1xqwA1 ARG 278 HA -0.13 0.14 0.27 -0.75 4.34 3.88 1xqwA1 ARG 278 HB2 -0.08 0.10 0.14 -0.04 1.90 2.02 1xqwA1 ARG 278 HB3 -0.01 -0.06 0.11 -0.04 1.80 1.79 1xqwA1 ARG 278 HG2 -0.06 -0.02 -0.16 -0.04 1.67 1.39 1xqwA1 ARG 278 HG3 -0.20 0.03 0.06 -0.04 1.67 1.52 1xqwA1 ARG 278 HD2 -0.20 -0.01 0.10 -0.04 3.22 3.06 1xqwA1 ARG 278 HD3 -0.01 -0.00 0.04 -0.04 3.22 3.21 1xqwA1 GLU 279 H 0.02 0.14 -0.12 -0.55 8.60 8.09 1xqwA1 GLU 279 HA 0.01 0.12 0.38 -0.75 4.29 4.04 1xqwA1 GLU 279 HB2 0.02 0.03 0.07 -0.04 2.09 2.17 1xqwA1 GLU 279 HB3 0.03 -0.02 0.03 -0.04 1.99 1.99 1xqwA1 GLU 279 HG2 0.02 0.00 -0.27 -0.04 2.34 2.06 1xqwA1 GLU 279 HG3 0.01 0.03 0.01 -0.04 2.34 2.35 1xqwA1 GLY 280 H 0.08 0.09 -0.30 -0.55 8.43 7.75 1xqwA1 GLY 280 HA2 0.07 0.10 0.44 -0.51 4.01 4.12 1xqwA1 GLY 280 HA3 0.18 0.05 0.25 -0.51 4.01 3.97 1xqwA1 TYR 281 H 0.14 0.74 -0.08 -0.55 8.29 8.54 1xqwA1 TYR 281 HA 0.06 0.01 0.35 -0.75 4.56 4.24 1xqwA1 TYR 281 HB2 -0.40 0.06 -0.13 -0.04 3.06 2.55 1xqwA1 TYR 281 HB3 -0.20 0.11 0.04 -0.04 2.98 2.89 1xqwA1 TYR 281 HD2 -0.46 0.05 -0.20 -0.04 7.15 6.50 1xqwA1 TYR 281 HE2 -0.14 0.01 -0.13 -0.04 6.85 6.54 1xqwA1 ASN 282 H 0.06 0.61 -0.07 -0.55 8.53 8.58 1xqwA1 ASN 282 HA -0.12 -0.00 0.35 -0.75 4.76 4.24 1xqwA1 ASN 282 HB2 -0.01 0.12 0.09 -0.04 2.88 3.04 1xqwA1 ASN 282 HB3 -0.03 -0.00 -0.07 -0.04 2.79 2.64 1xqwA1 ASN 282 HD21 -0.09 0.26 0.02 -0.04 7.03 7.17 1xqwA1 ASN 282 HD22 -0.04 -0.03 -0.05 -0.04 7.74 7.57 1xqwA1 LYS 283 H -0.02 0.38 -0.37 -0.55 8.42 7.86 1xqwA1 LYS 283 HA -0.04 0.06 0.42 -0.75 4.32 4.00 1xqwA1 LYS 283 HB2 -0.01 0.10 0.12 -0.04 1.87 2.04 1xqwA1 LYS 283 HB3 -0.01 0.04 0.12 -0.04 1.79 1.90 1xqwA1 LYS 283 HG2 -0.03 -0.01 -0.21 -0.04 1.46 1.17 1xqwA1 LYS 283 HG3 -0.02 -0.00 0.01 -0.04 1.46 1.40 1xqwA1 LYS 283 HD2 -0.00 -0.01 -0.03 -0.04 1.69 1.60 1xqwA1 LYS 283 HD3 -0.01 -0.02 -0.04 -0.04 1.68 1.57 1xqwA1 LYS 283 HE2 -0.01 0.02 -0.03 -0.04 2.99 2.92 1xqwA1 LYS 283 HE3 -0.01 -0.02 -0.04 -0.04 2.99 2.89 1xqwA1 LEU 284 H -0.06 0.48 -0.20 -0.55 8.37 8.04 1xqwA1 LEU 284 HA -0.09 0.04 0.36 -0.75 4.35 3.90 1xqwA1 LEU 284 HB2 -0.16 0.04 0.10 -0.04 1.64 1.57 1xqwA1 LEU 284 HB3 -0.13 0.09 0.12 -0.04 1.64 1.68 1xqwA1 LEU 284 HG -0.18 0.00 -0.28 -0.04 1.64 1.14 1xqwA1 LEU 284 HD13 -0.25 -0.00 -0.02 -0.04 0.93 0.61 1xqwA1 LEU 284 HD23 -0.44 -0.02 -0.10 -0.04 0.89 0.29 1xqwA1 LEU 285 H -0.25 0.47 -0.17 -0.55 8.37 7.87 1xqwA1 LEU 285 HA -0.08 0.04 0.38 -0.75 4.35 3.94 1xqwA1 LEU 285 HB2 -0.30 0.07 0.07 -0.04 1.64 1.43 1xqwA1 LEU 285 HB3 -0.14 0.02 -0.14 -0.04 1.64 1.34 1xqwA1 LEU 285 HG -0.16 0.01 -0.07 -0.04 1.64 1.38 1xqwA1 LEU 285 HD13 -0.67 0.00 -0.12 -0.04 0.93 0.10 1xqwA1 LEU 285 HD23 -0.16 -0.02 -0.12 -0.04 0.89 0.55 1xqwA1 SER 286 H -0.10 0.57 -0.20 -0.55 8.46 8.18 1xqwA1 SER 286 HA -0.11 0.01 0.34 -0.75 4.49 3.97 1xqwA1 SER 286 HB2 -0.07 0.02 0.11 -0.04 3.95 3.97 1xqwA1 SER 286 HB3 -0.06 0.04 0.16 -0.04 3.93 4.02 1xqwA1 ASP 287 H -0.05 0.65 -0.13 -0.55 8.40 8.32 1xqwA1 ASP 287 HA -0.05 0.02 0.32 -0.75 4.63 4.16 1xqwA1 ASP 287 HB2 -0.01 0.06 0.08 -0.04 2.71 2.79 1xqwA1 ASP 287 HB3 -0.02 -0.03 -0.04 -0.04 2.70 2.56 1xqwA1 PHE 288 H 0.10 0.42 -0.32 -0.55 8.34 7.99 1xqwA1 PHE 288 HA 0.02 0.02 0.32 -0.75 4.62 4.22 1xqwA1 PHE 288 HB2 -0.03 -0.01 0.06 -0.04 3.15 3.12 1xqwA1 PHE 288 HB3 -0.09 0.07 0.14 -0.04 3.06 3.14 1xqwA1 PHE 288 HD2 0.05 -0.02 -0.12 -0.04 7.28 7.15 1xqwA1 PHE 288 HE2 0.07 -0.01 -0.23 -0.04 7.38 7.17 1xqwA1 PHE 288 HZ -0.05 0.03 -0.70 -0.04 7.32 6.55 1xqwA1 ILE 289 H -0.09 0.64 -0.10 -0.55 8.25 8.16 1xqwA1 ILE 289 HA -0.95 0.00 0.22 -0.75 4.18 2.70 1xqwA1 ILE 289 HB -0.34 0.08 0.06 -0.04 1.89 1.65 1xqwA1 ILE 289 HG12 -0.16 0.39 0.01 -0.04 1.49 1.70 1xqwA1 ILE 289 HG13 -0.30 -0.09 -0.16 -0.04 1.21 0.62 1xqwA1 ILE 289 HG23 -1.17 -0.02 -0.25 -0.04 0.93 -0.55 1xqwA1 ILE 289 HD13 -0.55 -0.03 -0.15 -0.04 0.88 0.10 1xqwA1 LEU 290 H -0.19 0.68 -0.11 -0.55 8.37 8.19 1xqwA1 LEU 290 HA -0.13 0.01 0.35 -0.75 4.35 3.83 1xqwA1 LEU 290 HB2 -0.10 0.12 0.08 -0.04 1.64 1.69 1xqwA1 LEU 290 HB3 -0.08 -0.07 0.03 -0.04 1.64 1.47 1xqwA1 LEU 290 HG -0.08 -0.02 0.03 -0.04 1.64 1.52 1xqwA1 LEU 290 HD13 -0.14 0.06 -0.02 -0.04 0.93 0.78 1xqwA1 LEU 290 HD23 -0.06 0.01 -0.02 -0.04 0.89 0.78 1xqwA1 LYS 291 H -0.20 0.47 -0.59 -0.55 8.42 7.54 1xqwA1 LYS 291 HA -0.16 0.07 0.78 -0.75 4.32 4.27 1xqwA1 LYS 291 HB2 -0.24 -0.12 0.17 -0.04 1.87 1.64 1xqwA1 LYS 291 HB3 -0.14 -0.01 0.06 -0.04 1.79 1.66 1xqwA1 LYS 291 HG2 -0.15 0.14 0.17 -0.04 1.46 1.58 1xqwA1 LYS 291 HG3 -0.75 0.09 -0.24 -0.04 1.46 0.53 1xqwA1 LYS 291 HD2 -0.00 -0.04 -0.03 -0.04 1.69 1.58 1xqwA1 LYS 291 HD3 -0.29 -0.05 0.01 -0.04 1.68 1.31 1xqwA1 LYS 291 HE2 -0.06 -0.03 -0.03 -0.04 2.99 2.82 1xqwA1 LYS 291 HE3 0.02 -0.00 -0.15 -0.04 2.99 2.81 1xqwA1 HIS 292 H -0.09 0.51 -0.30 -0.55 8.41 7.99 1xqwA1 HIS 292 HA -0.04 0.13 0.85 -0.75 4.63 4.82 1xqwA1 HIS 292 HB2 -0.15 0.06 0.02 -0.04 3.26 3.15 1xqwA1 HIS 292 HB3 -0.02 0.03 0.20 -0.04 3.20 3.37 1xqwA1 HIS 292 HD2 -0.04 -0.03 0.12 -0.04 6.97 6.97 1xqwA1 HIS 292 HE1 0.15 -0.07 -0.04 -0.04 7.75 7.74 1xqwA1 LEU 293 H 0.02 0.18 -0.20 -0.55 8.37 7.82 1xqwA1 LEU 293 HA 0.18 0.10 0.23 -0.75 4.35 4.11 1xqwA1 LEU 293 HB2 0.00 0.02 0.07 -0.04 1.64 1.69 1xqwA1 LEU 293 HB3 0.02 -0.03 0.08 -0.04 1.64 1.67 1xqwA1 LEU 293 HG 0.03 0.10 0.06 -0.04 1.64 1.79 1xqwA1 LEU 293 HD13 0.05 -0.01 -0.10 -0.04 0.93 0.82 1xqwA1 LEU 293 HD23 -0.03 0.03 0.07 -0.04 0.89 0.93