============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 39 rings ring int. center anis. iso. HIS 2 0.900 17.767 12.129 -2.630 -99.200 -91.000 TYR 9 0.840 1.649 -1.756 -3.176 -99.200 -91.000 TYR 11 0.840 -2.015 5.889 -2.513 -99.200 -91.000 HIS 17 0.900 -4.312 -9.109 4.749 -99.200 -91.000 PHE 18 1.000 0.729 -3.593 6.163 -99.200 -91.000 HIS 26 0.900 3.903 4.454 6.746 -99.200 -91.000 HIS 27 0.900 3.263 7.125 -1.709 -99.200 -91.000 HIS 30 0.900 3.605 9.887 9.176 -99.200 -91.000 HIS 31 0.900 8.904 7.548 1.065 -99.200 -91.000 TYR 34 0.840 10.336 10.192 7.590 -99.200 -91.000 HIS 45 0.900 25.881 20.446 2.578 -99.200 -91.000 HIS 78 0.900 13.634 8.952 -0.545 -99.200 -91.000 HIS 81 0.900 8.896 5.318 5.913 -99.200 -91.000 PHE 83 1.000 13.708 -3.295 2.101 -99.200 -91.000 PHE 84 1.000 6.432 -1.160 5.139 -99.200 -91.000 TRP 85 1.040 6.530 3.228 0.049 -99.200 -91.000 TRP6 85 1.020 5.061 3.105 1.893 -99.200 -91.000 PHE 108 1.000 16.356 -16.982 10.756 -99.200 -91.000 PHE 111 1.000 7.316 -18.323 6.349 -99.200 -91.000 PHE 114 1.000 11.964 -14.716 9.006 -99.200 -91.000 PHE 118 1.000 10.269 -9.291 10.592 -99.200 -91.000 PHE 126 1.000 9.619 1.197 25.755 -99.200 -91.000 TRP 130 1.040 11.787 1.360 9.848 -99.200 -91.000 TRP6 130 1.020 10.637 0.798 7.869 -99.200 -91.000 TRP 132 1.040 15.618 -3.274 9.677 -99.200 -91.000 TRP6 132 1.020 14.930 -2.192 7.684 -99.200 -91.000 TRP 165 1.040 9.069 5.012 13.144 -99.200 -91.000 TRP6 165 1.020 9.340 7.347 13.515 -99.200 -91.000 HIS 167 0.900 4.800 6.600 10.969 -99.200 -91.000 TYR 169 0.840 1.618 -0.276 15.620 -99.200 -91.000 TYR 170 0.840 -2.630 3.866 18.501 -99.200 -91.000 TYR 173 0.840 -3.792 -4.257 12.342 -99.200 -91.000 TYR 180 0.840 1.967 -3.045 11.377 -99.200 -91.000 PHE 184 1.000 6.078 -7.828 6.887 -99.200 -91.000 TRP 185 1.040 4.169 -12.910 9.651 -99.200 -91.000 TRP6 185 1.020 6.453 -12.582 9.043 -99.200 -91.000 TRP 190 1.040 7.466 -14.538 1.920 -99.200 -91.000 TRP6 190 1.020 9.363 -14.178 3.257 -99.200 -91.000 TYR 197 0.840 19.628 -15.146 0.126 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xuqA1 LYS 3 HA -0.04 -0.06 0.17 -0.75 4.32 3.64 1xuqA1 LYS 3 HB2 -0.04 -0.10 0.09 -0.04 1.87 1.79 1xuqA1 LYS 3 HB3 -0.22 0.06 -0.05 -0.04 1.79 1.53 1xuqA1 LYS 3 HG2 -0.02 -0.06 0.04 -0.04 1.46 1.38 1xuqA1 LYS 3 HG3 -0.02 -0.02 0.05 -0.04 1.46 1.43 1xuqA1 LYS 3 HD2 -0.02 -0.06 0.02 -0.04 1.69 1.59 1xuqA1 LYS 3 HD3 -0.08 0.23 0.07 -0.04 1.68 1.86 1xuqA1 LYS 3 HE2 -0.06 -0.01 0.02 -0.04 2.99 2.90 1xuqA1 LYS 3 HE3 -0.03 -0.05 0.03 -0.04 2.99 2.90 1xuqA1 HIS 4 H 0.10 0.07 0.07 -0.55 8.41 8.10 1xuqA1 HIS 4 HA 0.08 0.04 0.49 -0.75 4.63 4.48 1xuqA1 HIS 4 HB2 -0.02 -0.00 0.09 -0.04 3.26 3.29 1xuqA1 HIS 4 HB3 -0.01 -0.01 0.02 -0.04 3.20 3.16 1xuqA1 HIS 4 HD2 0.05 0.00 -0.04 -0.04 6.97 6.93 1xuqA1 HIS 4 HE1 0.09 -0.04 -0.14 -0.04 7.75 7.61 1xuqA1 GLU 5 H 0.15 0.17 0.19 -0.55 8.60 8.57 1xuqA1 GLU 5 HA -0.00 0.14 0.78 -0.75 4.29 4.45 1xuqA1 GLU 5 HB2 0.06 -0.03 0.01 -0.04 2.09 2.09 1xuqA1 GLU 5 HB3 0.03 0.03 -0.06 -0.04 1.99 1.94 1xuqA1 GLU 5 HG2 0.01 -0.05 -0.06 -0.04 2.34 2.19 1xuqA1 GLU 5 HG3 0.02 0.18 -0.42 -0.04 2.34 2.07 1xuqA1 LEU 6 H -0.05 0.11 0.08 -0.55 8.37 7.97 1xuqA1 LEU 6 HA -0.12 0.13 0.63 -0.75 4.35 4.24 1xuqA1 LEU 6 HB2 -0.18 -0.04 0.06 -0.04 1.64 1.44 1xuqA1 LEU 6 HB3 -0.11 -0.05 0.10 -0.04 1.64 1.54 1xuqA1 LEU 6 HG -0.17 0.24 -0.27 -0.04 1.64 1.39 1xuqA1 LEU 6 HD13 -0.52 -0.01 -0.06 -0.04 0.93 0.29 1xuqA1 LEU 6 HD23 -0.47 -0.04 -0.08 -0.04 0.89 0.26 1xuqA1 PRO 7 HA 0.09 0.01 0.54 -0.51 4.44 4.57 1xuqA1 PRO 7 HB2 0.18 0.18 0.02 -0.04 2.28 2.62 1xuqA1 PRO 7 HB3 0.17 -0.01 0.10 -0.04 2.02 2.24 1xuqA1 PRO 7 HG2 0.50 0.01 0.06 -0.04 2.03 2.56 1xuqA1 PRO 7 HG3 0.40 0.01 0.11 -0.04 2.03 2.50 1xuqA1 PRO 7 HD2 0.00 0.00 0.21 -0.04 3.68 3.85 1xuqA1 PRO 7 HD3 0.30 0.29 0.30 -0.04 3.65 4.50 1xuqA1 ASN 8 H 0.03 0.07 0.14 -0.55 8.53 8.22 1xuqA1 ASN 8 HA 0.04 0.02 0.63 -0.75 4.76 4.69 1xuqA1 ASN 8 HB2 -0.04 -0.02 0.08 -0.04 2.88 2.87 1xuqA1 ASN 8 HB3 -0.09 0.11 0.07 -0.04 2.79 2.83 1xuqA1 ASN 8 HD21 0.00 -0.02 0.02 -0.04 7.03 6.99 1xuqA1 ASN 8 HD22 -0.01 0.01 0.02 -0.04 7.74 7.72 1xuqA1 LEU 9 H -0.47 0.02 0.13 -0.55 8.37 7.50 1xuqA1 LEU 9 HA -0.57 0.16 0.59 -0.75 4.35 3.78 1xuqA1 LEU 9 HB2 -0.78 -0.01 0.12 -0.04 1.64 0.93 1xuqA1 LEU 9 HB3 -1.03 0.00 0.08 -0.04 1.64 0.66 1xuqA1 LEU 9 HG -1.54 -0.05 0.07 -0.04 1.64 0.08 1xuqA1 LEU 9 HD13 -0.95 -0.01 -0.05 -0.04 0.93 -0.13 1xuqA1 LEU 9 HD23 -1.42 0.02 0.02 -0.04 0.89 -0.53 1xuqA1 PRO 10 HA -0.21 0.11 0.61 -0.51 4.44 4.44 1xuqA1 PRO 10 HB2 -0.07 0.01 0.05 -0.04 2.28 2.23 1xuqA1 PRO 10 HB3 -0.08 -0.01 0.14 -0.04 2.02 2.03 1xuqA1 PRO 10 HG2 -0.05 0.23 0.07 -0.04 2.03 2.24 1xuqA1 PRO 10 HG3 -0.08 0.02 0.01 -0.04 2.03 1.94 1xuqA1 PRO 10 HD2 -1.16 0.10 0.17 -0.04 3.68 2.75 1xuqA1 PRO 10 HD3 -0.29 0.13 0.16 -0.04 3.65 3.62 1xuqA1 TYR 11 H -0.84 0.24 -0.37 -0.55 8.29 6.78 1xuqA1 TYR 11 HA -0.08 0.12 0.72 -0.75 4.56 4.56 1xuqA1 TYR 11 HB2 -0.07 -0.07 0.05 -0.04 3.06 2.93 1xuqA1 TYR 11 HB3 -0.06 0.08 -0.04 -0.04 2.98 2.92 1xuqA1 TYR 11 HD2 -0.11 0.11 -0.23 -0.04 7.15 6.88 1xuqA1 TYR 11 HE2 -0.08 0.18 -0.01 -0.04 6.85 6.90 1xuqA1 ALA 12 H 0.07 0.12 0.13 -0.55 8.40 8.18 1xuqA1 ALA 12 HA -0.05 0.13 0.50 -0.75 4.34 4.17 1xuqA1 ALA 12 HB3 0.05 0.01 0.11 -0.04 1.41 1.53 1xuqA1 TYR 13 H 0.18 0.16 0.17 -0.55 8.29 8.25 1xuqA1 TYR 13 HA 0.05 0.18 0.35 -0.75 4.56 4.39 1xuqA1 TYR 13 HB2 0.02 -0.02 0.13 -0.04 3.06 3.14 1xuqA1 TYR 13 HB3 0.03 0.02 0.07 -0.04 2.98 3.07 1xuqA1 TYR 13 HD2 -0.01 -0.07 -0.10 -0.04 7.15 6.93 1xuqA1 TYR 13 HE2 -0.01 0.05 0.01 -0.04 6.85 6.86 1xuqA1 ASP 14 H 0.13 0.06 -0.20 -0.55 8.40 7.84 1xuqA1 ASP 14 HA 0.10 0.18 0.86 -0.75 4.63 5.01 1xuqA1 ASP 14 HB2 0.05 0.03 0.17 -0.04 2.71 2.92 1xuqA1 ASP 14 HB3 0.08 -0.04 0.05 -0.04 2.70 2.75 1xuqA1 ALA 15 H 0.06 0.48 -0.41 -0.55 8.40 7.98 1xuqA1 ALA 15 HA 0.00 0.08 0.23 -0.75 4.34 3.90 1xuqA1 ALA 15 HB3 -0.01 -0.00 0.07 -0.04 1.41 1.43 1xuqA1 LEU 16 H -0.01 0.09 -0.34 -0.55 8.37 7.57 1xuqA1 LEU 16 HA -0.07 0.29 0.87 -0.75 4.35 4.69 1xuqA1 LEU 16 HB2 0.09 0.06 -0.00 -0.04 1.64 1.75 1xuqA1 LEU 16 HB3 -0.17 -0.02 0.12 -0.04 1.64 1.52 1xuqA1 LEU 16 HG -0.26 -0.06 -0.14 -0.04 1.64 1.13 1xuqA1 LEU 16 HD13 -0.09 0.01 -0.08 -0.04 0.93 0.73 1xuqA1 LEU 16 HD23 -0.56 0.05 -0.38 -0.04 0.89 -0.04 1xuqA1 GLU 17 H 0.01 0.31 -0.31 -0.55 8.60 8.06 1xuqA1 GLU 17 HA 0.00 0.01 0.39 -0.75 4.29 3.95 1xuqA1 GLU 17 HB2 -0.00 0.13 0.09 -0.04 2.09 2.26 1xuqA1 GLU 17 HB3 -0.02 -0.02 0.01 -0.04 1.99 1.92 1xuqA1 GLU 17 HG2 0.06 0.03 0.03 -0.04 2.34 2.43 1xuqA1 GLU 17 HG3 0.04 -0.02 0.12 -0.04 2.34 2.44 1xuqA1 PRO 18 HA -0.06 -0.04 0.25 -0.51 4.44 4.07 1xuqA1 PRO 18 HB2 -0.08 0.03 0.08 -0.04 2.28 2.27 1xuqA1 PRO 18 HB3 -0.09 -0.01 0.08 -0.04 2.02 1.96 1xuqA1 PRO 18 HG2 -0.37 0.05 -0.02 -0.04 2.03 1.65 1xuqA1 PRO 18 HG3 -0.14 0.01 0.06 -0.04 2.03 1.92 1xuqA1 PRO 18 HD2 -0.77 0.14 0.22 -0.04 3.68 3.24 1xuqA1 PRO 18 HD3 -0.19 0.10 0.22 -0.04 3.65 3.74 1xuqA1 HIS 19 H -0.34 0.36 -0.05 -0.55 8.41 7.83 1xuqA1 HIS 19 HA 0.22 0.03 0.27 -0.75 4.63 4.40 1xuqA1 HIS 19 HB2 -0.19 0.05 0.08 -0.04 3.26 3.17 1xuqA1 HIS 19 HB3 -0.04 0.01 -0.01 -0.04 3.20 3.12 1xuqA1 HIS 19 HD2 -0.09 0.10 -0.17 -0.04 6.97 6.76 1xuqA1 HIS 19 HE1 0.03 -0.05 -0.01 -0.04 7.75 7.67 1xuqA1 PHE 20 H 0.25 0.57 0.04 -0.55 8.34 8.64 1xuqA1 PHE 20 HA 0.31 0.14 0.77 -0.75 4.62 5.08 1xuqA1 PHE 20 HB2 0.17 -0.03 0.04 -0.04 3.15 3.29 1xuqA1 PHE 20 HB3 0.27 -0.02 -0.03 -0.04 3.06 3.24 1xuqA1 PHE 20 HD2 0.30 0.11 -0.26 -0.04 7.28 7.38 1xuqA1 PHE 20 HE2 0.05 0.04 -0.08 -0.04 7.38 7.35 1xuqA1 PHE 20 HZ 0.11 -0.02 -0.03 -0.04 7.32 7.35 1xuqA1 ASP 21 H 0.25 0.14 0.02 -0.55 8.40 8.25 1xuqA1 ASP 21 HA 0.11 0.11 0.30 -0.75 4.63 4.40 1xuqA1 ASP 21 HB2 0.06 -0.10 0.03 -0.04 2.71 2.66 1xuqA1 ASP 21 HB3 0.05 0.19 0.03 -0.04 2.70 2.93 1xuqA1 LYS 22 H 0.09 0.18 0.16 -0.55 8.42 8.29 1xuqA1 LYS 22 HA 0.17 0.37 0.32 -0.75 4.32 4.43 1xuqA1 LYS 22 HB2 0.12 -0.05 -0.14 -0.04 1.87 1.76 1xuqA1 LYS 22 HB3 0.09 0.03 0.07 -0.04 1.79 1.95 1xuqA1 LYS 22 HG2 0.05 -0.07 0.09 -0.04 1.46 1.49 1xuqA1 LYS 22 HG3 0.05 0.02 -0.19 -0.04 1.46 1.30 1xuqA1 LYS 22 HD2 0.05 -0.03 -0.03 -0.04 1.69 1.64 1xuqA1 LYS 22 HD3 0.05 0.04 0.03 -0.04 1.68 1.76 1xuqA1 LYS 22 HE2 0.02 0.00 -0.03 -0.04 2.99 2.94 1xuqA1 LYS 22 HE3 0.02 0.04 -0.00 -0.04 2.99 3.01 1xuqA1 GLU 23 H 0.07 0.07 -0.19 -0.55 8.60 8.01 1xuqA1 GLU 23 HA 0.04 0.11 0.42 -0.75 4.29 4.10 1xuqA1 GLU 23 HB2 0.05 -0.04 0.06 -0.04 2.09 2.11 1xuqA1 GLU 23 HB3 0.04 0.05 0.00 -0.04 1.99 2.04 1xuqA1 GLU 23 HG2 0.02 0.07 0.01 -0.04 2.34 2.40 1xuqA1 GLU 23 HG3 0.02 0.03 0.01 -0.04 2.34 2.36 1xuqA1 THR 24 H 0.11 0.09 -0.24 -0.55 8.28 7.69 1xuqA1 THR 24 HA 0.13 0.02 0.43 -0.75 4.39 4.22 1xuqA1 THR 24 HB 0.16 0.10 0.08 -0.04 4.32 4.63 1xuqA1 THR 24 HG23 0.14 0.09 -0.09 -0.04 1.22 1.31 1xuqA1 MET 25 H 0.23 0.53 -0.11 -0.55 8.47 8.57 1xuqA1 MET 25 HA 0.33 0.03 0.38 -0.75 4.52 4.51 1xuqA1 MET 25 HB2 0.29 0.06 0.15 -0.04 2.15 2.62 1xuqA1 MET 25 HB3 0.20 -0.04 0.04 -0.04 2.03 2.19 1xuqA1 MET 25 HG2 0.29 0.16 -0.13 -0.04 2.63 2.90 1xuqA1 MET 25 HG3 0.23 0.08 -0.04 -0.04 2.56 2.79 1xuqA1 MET 25 HE3 0.24 0.00 -0.02 -0.04 2.10 2.28 1xuqA1 ASN 26 H 0.17 0.52 -0.22 -0.55 8.53 8.45 1xuqA1 ASN 26 HA -0.06 0.01 0.53 -0.75 4.76 4.49 1xuqA1 ASN 26 HB2 -0.19 0.00 0.13 -0.04 2.88 2.79 1xuqA1 ASN 26 HB3 -0.02 0.12 0.19 -0.04 2.79 3.05 1xuqA1 ASN 26 HD21 -0.19 0.01 -0.03 -0.04 7.03 6.78 1xuqA1 ASN 26 HD22 -0.45 -0.01 0.08 -0.04 7.74 7.31 1xuqA1 ILE 27 H 0.10 0.61 0.06 -0.55 8.25 8.47 1xuqA1 ILE 27 HA 0.04 0.02 0.45 -0.75 4.18 3.94 1xuqA1 ILE 27 HB 0.13 0.07 0.16 -0.04 1.89 2.21 1xuqA1 ILE 27 HG12 0.01 -0.02 0.03 -0.04 1.49 1.47 1xuqA1 ILE 27 HG13 0.03 0.05 0.10 -0.04 1.21 1.34 1xuqA1 ILE 27 HG23 0.08 -0.02 -0.06 -0.04 0.93 0.89 1xuqA1 ILE 27 HD13 0.04 -0.01 -0.03 -0.04 0.88 0.83 1xuqA1 HIS 28 H 0.34 0.86 -0.05 -0.55 8.41 9.01 1xuqA1 HIS 28 HA 0.26 -0.08 0.39 -0.75 4.63 4.45 1xuqA1 HIS 28 HB2 0.28 0.07 0.08 -0.04 3.26 3.65 1xuqA1 HIS 28 HB3 0.49 0.09 0.05 -0.04 3.20 3.79 1xuqA1 HIS 28 HD2 -0.05 -0.11 0.07 -0.04 6.97 6.84 1xuqA1 HIS 28 HE1 0.01 0.02 -0.01 -0.04 7.75 7.73 1xuqA1 HIS 29 H 0.33 0.49 -0.21 -0.55 8.41 8.47 1xuqA1 HIS 29 HA 0.31 0.05 0.53 -0.75 4.63 4.76 1xuqA1 HIS 29 HB2 -0.56 0.02 0.14 -0.04 3.26 2.82 1xuqA1 HIS 29 HB3 0.08 0.08 0.25 -0.04 3.20 3.56 1xuqA1 HIS 29 HD2 -0.26 -0.03 -0.00 -0.04 6.97 6.64 1xuqA1 HIS 29 HE1 -0.06 -0.06 -0.00 -0.04 7.75 7.58 1xuqA1 THR 30 H 0.11 0.76 0.10 -0.55 8.28 8.70 1xuqA1 THR 30 HA -0.22 0.12 0.29 -0.75 4.39 3.83 1xuqA1 THR 30 HB -0.09 -0.02 0.12 -0.04 4.32 4.29 1xuqA1 THR 30 HG23 0.02 0.01 0.06 -0.04 1.22 1.27 1xuqA1 LYS 31 H 0.02 0.35 -0.21 -0.55 8.42 8.03 1xuqA1 LYS 31 HA -0.12 0.00 0.95 -0.75 4.32 4.40 1xuqA1 LYS 31 HB2 -0.17 0.00 0.20 -0.04 1.87 1.85 1xuqA1 LYS 31 HB3 -0.21 0.00 0.04 -0.04 1.79 1.58 1xuqA1 LYS 31 HG2 -0.05 0.00 -0.17 -0.04 1.46 1.19 1xuqA1 LYS 31 HG3 -0.07 0.00 0.02 -0.04 1.46 1.37 1xuqA1 LYS 31 HD2 -0.10 -0.03 -0.00 -0.04 1.69 1.52 1xuqA1 LYS 31 HD3 -0.09 0.00 -0.02 -0.04 1.68 1.53 1xuqA1 LYS 31 HE2 -0.06 0.03 -0.04 -0.04 2.99 2.87 1xuqA1 LYS 31 HE3 -0.06 0.00 -0.09 -0.04 2.99 2.80 1xuqA1 HIS 32 H 0.04 0.49 0.14 -0.55 8.41 8.53 1xuqA1 HIS 32 HA -0.32 0.03 0.33 -0.75 4.63 3.92 1xuqA1 HIS 32 HB2 0.02 0.23 0.27 -0.04 3.26 3.75 1xuqA1 HIS 32 HB3 -0.35 -0.01 0.01 -0.04 3.20 2.81 1xuqA1 HIS 32 HD2 -0.09 0.03 -0.26 -0.04 6.97 6.60 1xuqA1 HIS 32 HE1 -0.08 -0.01 -0.03 -0.04 7.75 7.59 1xuqA1 HIS 33 H 0.22 0.56 0.07 -0.55 8.41 8.72 1xuqA1 HIS 33 HA 0.17 0.01 0.41 -0.75 4.63 4.46 1xuqA1 HIS 33 HB2 0.34 0.03 0.19 -0.04 3.26 3.79 1xuqA1 HIS 33 HB3 0.22 0.24 0.24 -0.04 3.20 3.86 1xuqA1 HIS 33 HD2 0.28 -0.12 0.01 -0.04 6.97 7.09 1xuqA1 HIS 33 HE1 0.60 0.04 -0.07 -0.04 7.75 8.28 1xuqA1 ASN 34 H -0.02 0.35 -0.22 -0.55 8.53 8.09 1xuqA1 ASN 34 HA -0.11 0.02 0.43 -0.75 4.76 4.34 1xuqA1 ASN 34 HB2 -0.14 0.06 -0.02 -0.04 2.88 2.75 1xuqA1 ASN 34 HB3 -0.10 0.08 -0.16 -0.04 2.79 2.57 1xuqA1 ASN 34 HD21 -0.09 -0.00 0.03 -0.04 7.03 6.93 1xuqA1 ASN 34 HD22 -0.14 -0.02 0.06 -0.04 7.74 7.60 1xuqA1 THR 35 H -0.15 0.48 -0.40 -0.55 8.28 7.66 1xuqA1 THR 35 HA -0.10 0.00 0.52 -0.75 4.39 4.06 1xuqA1 THR 35 HB -0.33 0.15 0.17 -0.04 4.32 4.26 1xuqA1 THR 35 HG23 -0.15 -0.03 -0.08 -0.04 1.22 0.91 1xuqA1 TYR 36 H -0.23 0.49 -0.04 -0.55 8.29 7.96 1xuqA1 TYR 36 HA 0.01 -0.03 0.53 -0.75 4.56 4.32 1xuqA1 TYR 36 HB2 0.11 0.18 0.11 -0.04 3.06 3.42 1xuqA1 TYR 36 HB3 0.07 0.11 0.12 -0.04 2.98 3.24 1xuqA1 TYR 36 HD2 -0.06 -0.02 -0.02 -0.04 7.15 7.00 1xuqA1 TYR 36 HE2 -0.21 -0.05 -0.07 -0.04 6.85 6.48 1xuqA1 ILE 37 H 0.07 0.45 -0.27 -0.55 8.25 7.95 1xuqA1 ILE 37 HA -0.10 0.01 0.33 -0.75 4.18 3.67 1xuqA1 ILE 37 HB -0.10 0.13 0.09 -0.04 1.89 1.97 1xuqA1 ILE 37 HG12 -0.86 -0.05 -0.13 -0.04 1.49 0.41 1xuqA1 ILE 37 HG13 -0.06 0.08 -0.03 -0.04 1.21 1.16 1xuqA1 ILE 37 HG23 -0.10 -0.05 -0.30 -0.04 0.93 0.44 1xuqA1 ILE 37 HD13 -0.29 -0.02 -0.31 -0.04 0.88 0.22 1xuqA1 THR 38 H -0.03 0.54 -0.04 -0.55 8.28 8.20 1xuqA1 THR 38 HA -0.01 0.04 0.51 -0.75 4.39 4.18 1xuqA1 THR 38 HB -0.03 0.07 0.21 -0.04 4.32 4.53 1xuqA1 THR 38 HG23 -0.02 -0.02 -0.05 -0.04 1.22 1.10 1xuqA1 ASN 39 H 0.01 0.61 -0.13 -0.55 8.53 8.48 1xuqA1 ASN 39 HA 0.02 -0.01 0.34 -0.75 4.76 4.36 1xuqA1 ASN 39 HB2 0.07 0.11 0.17 -0.04 2.88 3.19 1xuqA1 ASN 39 HB3 0.05 -0.07 0.04 -0.04 2.79 2.78 1xuqA1 ASN 39 HD21 -0.01 -0.06 -0.02 -0.04 7.03 6.90 1xuqA1 ASN 39 HD22 0.04 -0.03 -0.04 -0.04 7.74 7.67 1xuqA1 LEU 40 H 0.04 0.56 -0.25 -0.55 8.37 8.17 1xuqA1 LEU 40 HA 0.02 -0.02 0.44 -0.75 4.35 4.03 1xuqA1 LEU 40 HB2 0.01 0.05 -0.08 -0.04 1.64 1.58 1xuqA1 LEU 40 HB3 -0.03 0.10 0.11 -0.04 1.64 1.79 1xuqA1 LEU 40 HG -0.04 0.01 -0.26 -0.04 1.64 1.30 1xuqA1 LEU 40 HD13 -0.03 -0.03 -0.03 -0.04 0.93 0.80 1xuqA1 LEU 40 HD23 -0.36 -0.00 -0.05 -0.04 0.89 0.44 1xuqA1 ASN 41 H 0.03 0.69 -0.03 -0.55 8.53 8.66 1xuqA1 ASN 41 HA 0.09 -0.01 0.46 -0.75 4.76 4.56 1xuqA1 ASN 41 HB2 0.03 0.09 0.20 -0.04 2.88 3.17 1xuqA1 ASN 41 HB3 0.05 -0.03 0.05 -0.04 2.79 2.81 1xuqA1 ASN 41 HD21 0.06 0.38 0.07 -0.04 7.03 7.50 1xuqA1 ASN 41 HD22 0.02 -0.09 -0.01 -0.04 7.74 7.62 1xuqA1 ALA 42 H 0.03 0.60 -0.13 -0.55 8.40 8.36 1xuqA1 ALA 42 HA 0.03 -0.01 0.39 -0.75 4.34 3.99 1xuqA1 ALA 42 HB3 0.02 0.01 0.08 -0.04 1.41 1.48 1xuqA1 ALA 43 H 0.03 0.42 -0.27 -0.55 8.40 8.03 1xuqA1 ALA 43 HA 0.02 -0.01 0.37 -0.75 4.34 3.97 1xuqA1 ALA 43 HB3 -0.01 0.01 0.10 -0.04 1.41 1.47 1xuqA1 LEU 44 H 0.04 0.42 -0.28 -0.55 8.37 8.01 1xuqA1 LEU 44 HA -0.02 0.06 0.52 -0.75 4.35 4.14 1xuqA1 LEU 44 HB2 0.09 0.09 0.04 -0.04 1.64 1.82 1xuqA1 LEU 44 HB3 0.09 -0.10 0.12 -0.04 1.64 1.70 1xuqA1 LEU 44 HG 0.03 0.19 -0.03 -0.04 1.64 1.79 1xuqA1 LEU 44 HD13 0.16 -0.03 -0.13 -0.04 0.93 0.89 1xuqA1 LEU 44 HD23 -0.03 -0.03 -0.09 -0.04 0.89 0.71 1xuqA1 GLU 45 H 0.08 0.39 -0.36 -0.55 8.60 8.16 1xuqA1 GLU 45 HA 0.07 -0.07 0.55 -0.75 4.29 4.10 1xuqA1 GLU 45 HB2 0.06 0.21 0.18 -0.04 2.09 2.50 1xuqA1 GLU 45 HB3 0.05 -0.10 0.00 -0.04 1.99 1.90 1xuqA1 GLU 45 HG2 0.04 -0.08 0.05 -0.04 2.34 2.30 1xuqA1 GLU 45 HG3 0.05 0.22 0.09 -0.04 2.34 2.65 1xuqA1 GLY 46 H 0.06 0.09 0.20 -0.55 8.43 8.23 1xuqA1 GLY 46 HA2 -0.03 -0.05 0.31 -0.51 4.01 3.73 1xuqA1 GLY 46 HA3 -0.05 0.18 0.61 -0.51 4.01 4.24 1xuqA1 HIS 47 H 0.17 0.56 -0.10 -0.55 8.41 8.50 1xuqA1 HIS 47 HA 0.02 0.10 0.87 -0.75 4.63 4.86 1xuqA1 HIS 47 HB2 0.03 0.09 0.19 -0.04 3.26 3.53 1xuqA1 HIS 47 HB3 0.02 -0.12 0.10 -0.04 3.20 3.16 1xuqA1 HIS 47 HD2 0.02 -0.06 0.03 -0.04 6.97 6.91 1xuqA1 HIS 47 HE1 0.02 0.02 -0.05 -0.04 7.75 7.69 1xuqA1 ALA 48 H 0.02 0.19 0.01 -0.55 8.40 8.08 1xuqA1 ALA 48 HA 0.04 0.13 0.35 -0.75 4.34 4.11 1xuqA1 ALA 48 HB3 0.01 0.02 0.04 -0.04 1.41 1.44 1xuqA1 GLU 49 H 0.04 0.08 -0.03 -0.55 8.60 8.14 1xuqA1 GLU 49 HA 0.03 0.06 0.41 -0.75 4.29 4.04 1xuqA1 GLU 49 HB2 0.07 0.02 -0.01 -0.04 2.09 2.12 1xuqA1 GLU 49 HB3 0.04 0.06 0.03 -0.04 1.99 2.07 1xuqA1 GLU 49 HG2 0.04 0.07 0.04 -0.04 2.34 2.45 1xuqA1 GLU 49 HG3 0.03 -0.00 0.08 -0.04 2.34 2.41 1xuqA1 LEU 50 H 0.09 0.13 -0.45 -0.55 8.37 7.59 1xuqA1 LEU 50 HA 0.05 0.06 0.27 -0.75 4.35 3.97 1xuqA1 LEU 50 HB2 0.07 0.14 0.11 -0.04 1.64 1.93 1xuqA1 LEU 50 HB3 0.04 -0.00 0.01 -0.04 1.64 1.65 1xuqA1 LEU 50 HG 0.10 -0.13 0.01 -0.04 1.64 1.58 1xuqA1 LEU 50 HD13 -0.06 0.02 0.02 -0.04 0.93 0.86 1xuqA1 LEU 50 HD23 0.03 0.02 -0.09 -0.04 0.89 0.81 1xuqA1 ALA 51 H 0.08 0.41 0.06 -0.55 8.40 8.40 1xuqA1 ALA 51 HA 0.09 0.06 0.28 -0.75 4.34 4.02 1xuqA1 ALA 51 HB3 0.05 -0.00 0.11 -0.04 1.41 1.52 1xuqA1 ASP 52 H 0.03 0.23 -0.78 -0.55 8.40 7.34 1xuqA1 ASP 52 HA -0.01 0.12 0.80 -0.75 4.63 4.79 1xuqA1 ASP 52 HB2 0.01 0.03 0.00 -0.04 2.71 2.71 1xuqA1 ASP 52 HB3 0.02 0.06 -0.00 -0.04 2.70 2.74 1xuqA1 LYS 53 H 0.05 0.76 0.15 -0.55 8.42 8.83 1xuqA1 LYS 53 HA 0.03 -0.01 0.55 -0.75 4.32 4.14 1xuqA1 LYS 53 HB2 0.07 0.07 0.09 -0.04 1.87 2.06 1xuqA1 LYS 53 HB3 0.04 -0.15 0.05 -0.04 1.79 1.69 1xuqA1 LYS 53 HG2 0.03 -0.03 0.02 -0.04 1.46 1.43 1xuqA1 LYS 53 HG3 0.04 0.06 0.17 -0.04 1.46 1.68 1xuqA1 LYS 53 HD2 0.02 -0.02 -0.18 -0.04 1.69 1.47 1xuqA1 LYS 53 HD3 0.02 -0.06 -0.09 -0.04 1.68 1.51 1xuqA1 LYS 53 HE2 0.02 -0.01 -0.09 -0.04 2.99 2.87 1xuqA1 LYS 53 HE3 0.03 -0.03 -0.12 -0.04 2.99 2.82 1xuqA1 SER 54 H 0.04 0.06 0.17 -0.55 8.46 8.19 1xuqA1 SER 54 HA 0.11 0.18 0.54 -0.75 4.49 4.57 1xuqA1 SER 54 HB2 0.05 0.01 0.15 -0.04 3.95 4.11 1xuqA1 SER 54 HB3 0.04 0.14 0.15 -0.04 3.93 4.22 1xuqA1 VAL 55 H 0.13 0.20 0.15 -0.55 8.24 8.16 1xuqA1 VAL 55 HA 0.04 0.18 0.40 -0.75 4.13 3.99 1xuqA1 VAL 55 HB -0.01 0.07 0.08 -0.04 2.12 2.22 1xuqA1 VAL 55 HG13 -0.23 0.01 -0.06 -0.04 0.97 0.65 1xuqA1 VAL 55 HG23 -0.06 0.00 0.05 -0.04 0.95 0.90 1xuqA1 GLU 56 H -0.01 0.07 -0.14 -0.55 8.60 7.97 1xuqA1 GLU 56 HA -0.08 0.10 0.41 -0.75 4.29 3.97 1xuqA1 GLU 56 HB2 -0.02 -0.03 0.03 -0.04 2.09 2.03 1xuqA1 GLU 56 HB3 -0.05 0.08 -0.03 -0.04 1.99 1.95 1xuqA1 GLU 56 HG2 -0.03 0.10 -0.01 -0.04 2.34 2.36 1xuqA1 GLU 56 HG3 -0.07 0.01 -0.02 -0.04 2.34 2.22 1xuqA1 GLU 57 H 0.00 0.02 -0.28 -0.55 8.60 7.79 1xuqA1 GLU 57 HA -0.02 0.09 0.51 -0.75 4.29 4.11 1xuqA1 GLU 57 HB2 0.01 -0.09 0.10 -0.04 2.09 2.08 1xuqA1 GLU 57 HB3 0.02 0.14 0.06 -0.04 1.99 2.16 1xuqA1 GLU 57 HG2 0.01 0.05 -0.07 -0.04 2.34 2.28 1xuqA1 GLU 57 HG3 -0.00 0.01 0.03 -0.04 2.34 2.34 1xuqA1 LEU 58 H 0.01 0.45 -0.33 -0.55 8.37 7.95 1xuqA1 LEU 58 HA 0.00 0.05 0.22 -0.75 4.35 3.87 1xuqA1 LEU 58 HB2 0.04 0.15 0.04 -0.04 1.64 1.82 1xuqA1 LEU 58 HB3 -0.01 0.07 0.05 -0.04 1.64 1.70 1xuqA1 LEU 58 HG -0.01 -0.03 -0.15 -0.04 1.64 1.40 1xuqA1 LEU 58 HD13 0.02 0.02 -0.05 -0.04 0.93 0.88 1xuqA1 LEU 58 HD23 -0.00 -0.00 -0.07 -0.04 0.89 0.78 1xuqA1 VAL 59 H -0.04 0.46 -0.24 -0.55 8.24 7.87 1xuqA1 VAL 59 HA -0.05 0.04 0.35 -0.75 4.13 3.72 1xuqA1 VAL 59 HB -0.09 0.07 0.04 -0.04 2.12 2.09 1xuqA1 VAL 59 HG13 -0.13 -0.02 -0.11 -0.04 0.97 0.67 1xuqA1 VAL 59 HG23 -0.07 0.03 -0.24 -0.04 0.95 0.63 1xuqA1 ALA 60 H -0.06 0.46 -0.31 -0.55 8.40 7.95 1xuqA1 ALA 60 HA -0.08 0.03 0.19 -0.75 4.34 3.72 1xuqA1 ALA 60 HB3 -0.05 0.00 0.06 -0.04 1.41 1.37 1xuqA1 ASN 61 H -0.03 0.41 -0.49 -0.55 8.53 7.88 1xuqA1 ASN 61 HA -0.02 0.11 0.70 -0.75 4.76 4.79 1xuqA1 ASN 61 HB2 -0.01 0.14 0.10 -0.04 2.88 3.06 1xuqA1 ASN 61 HB3 -0.01 -0.11 0.13 -0.04 2.79 2.76 1xuqA1 ASN 61 HD21 -0.02 -0.05 -0.04 -0.04 7.03 6.89 1xuqA1 ASN 61 HD22 -0.01 0.16 0.01 -0.04 7.74 7.86 1xuqA1 LEU 62 H -0.03 0.34 -0.32 -0.55 8.37 7.82 1xuqA1 LEU 62 HA -0.02 0.15 0.35 -0.75 4.35 4.07 1xuqA1 LEU 62 HB2 -0.03 0.22 0.10 -0.04 1.64 1.89 1xuqA1 LEU 62 HB3 -0.02 -0.03 0.03 -0.04 1.64 1.58 1xuqA1 LEU 62 HG -0.01 -0.04 -0.03 -0.04 1.64 1.52 1xuqA1 LEU 62 HD13 -0.02 -0.01 -0.07 -0.04 0.93 0.79 1xuqA1 LEU 62 HD23 -0.02 -0.01 0.03 -0.04 0.89 0.85 1xuqA1 ASN 63 H -0.02 0.12 -0.21 -0.55 8.53 7.88 1xuqA1 ASN 63 HA -0.01 0.07 0.43 -0.75 4.76 4.50 1xuqA1 ASN 63 HB2 -0.00 -0.00 0.05 -0.04 2.88 2.88 1xuqA1 ASN 63 HB3 -0.01 0.01 0.09 -0.04 2.79 2.84 1xuqA1 ASN 63 HD21 -0.01 -0.00 -0.09 -0.04 7.03 6.90 1xuqA1 ASN 63 HD22 -0.00 -0.02 -0.13 -0.04 7.74 7.55 1xuqA1 GLU 64 H -0.01 0.34 -0.41 -0.55 8.60 7.98 1xuqA1 GLU 64 HA 0.01 0.06 0.53 -0.75 4.29 4.13 1xuqA1 GLU 64 HB2 0.00 0.18 0.01 -0.04 2.09 2.24 1xuqA1 GLU 64 HB3 0.01 -0.07 0.10 -0.04 1.99 1.99 1xuqA1 GLU 64 HG2 0.00 -0.03 -0.03 -0.04 2.34 2.24 1xuqA1 GLU 64 HG3 -0.00 -0.06 -0.02 -0.04 2.34 2.22 1xuqA1 VAL 65 H -0.00 0.47 -0.41 -0.55 8.24 7.74 1xuqA1 VAL 65 HA -0.00 0.08 0.68 -0.75 4.13 4.13 1xuqA1 VAL 65 HB -0.02 0.07 0.10 -0.04 2.12 2.23 1xuqA1 VAL 65 HG13 -0.05 -0.01 -0.15 -0.04 0.97 0.72 1xuqA1 VAL 65 HG23 -0.02 -0.01 -0.01 -0.04 0.95 0.87 1xuqA1 PRO 66 HA 0.03 0.06 0.44 -0.51 4.44 4.46 1xuqA1 PRO 66 HB2 0.07 -0.10 0.04 -0.04 2.28 2.25 1xuqA1 PRO 66 HB3 0.09 0.02 0.11 -0.04 2.02 2.20 1xuqA1 PRO 66 HG2 0.22 0.04 0.09 -0.04 2.03 2.34 1xuqA1 PRO 66 HG3 0.10 0.08 0.10 -0.04 2.03 2.27 1xuqA1 PRO 66 HD2 -0.04 0.06 0.18 -0.04 3.68 3.84 1xuqA1 PRO 66 HD3 0.04 0.32 0.28 -0.04 3.65 4.25 1xuqA1 GLU 67 H 0.02 0.16 0.20 -0.55 8.60 8.44 1xuqA1 GLU 67 HA 0.01 0.13 0.33 -0.75 4.29 4.00 1xuqA1 GLU 67 HB2 0.02 0.01 0.20 -0.04 2.09 2.28 1xuqA1 GLU 67 HB3 0.02 0.01 0.01 -0.04 1.99 1.99 1xuqA1 GLU 67 HG2 0.01 0.08 0.09 -0.04 2.34 2.48 1xuqA1 GLU 67 HG3 0.01 0.01 0.05 -0.04 2.34 2.37 1xuqA1 ALA 68 H 0.03 0.07 -0.23 -0.55 8.40 7.73 1xuqA1 ALA 68 HA 0.02 0.06 0.27 -0.75 4.34 3.94 1xuqA1 ALA 68 HB3 0.05 0.02 0.05 -0.04 1.41 1.49 1xuqA1 ILE 69 H -0.01 0.31 -0.36 -0.55 8.25 7.63 1xuqA1 ILE 69 HA -0.01 0.17 0.94 -0.75 4.18 4.52 1xuqA1 ILE 69 HB -0.10 -0.07 0.13 -0.04 1.89 1.81 1xuqA1 ILE 69 HG12 -0.20 -0.08 -0.02 -0.04 1.49 1.15 1xuqA1 ILE 69 HG13 -0.13 0.04 -0.18 -0.04 1.21 0.90 1xuqA1 ILE 69 HG23 -0.05 0.05 -0.06 -0.04 0.93 0.83 1xuqA1 ILE 69 HD13 -0.58 0.03 -0.05 -0.04 0.88 0.23 1xuqA1 ARG 70 H -0.01 0.42 -0.14 -0.55 8.46 8.18 1xuqA1 ARG 70 HA -0.02 0.06 0.16 -0.75 4.34 3.79 1xuqA1 ARG 70 HB2 -0.00 0.19 -0.08 -0.04 1.90 1.96 1xuqA1 ARG 70 HB3 0.00 -0.05 0.08 -0.04 1.80 1.79 1xuqA1 ARG 70 HG2 -0.00 -0.13 -0.12 -0.04 1.67 1.37 1xuqA1 ARG 70 HG3 -0.01 0.12 0.03 -0.04 1.67 1.77 1xuqA1 ARG 70 HD2 0.00 -0.09 -0.03 -0.04 3.22 3.05 1xuqA1 ARG 70 HD3 -0.00 -0.06 -0.10 -0.04 3.22 3.01 1xuqA1 THR 71 H 0.01 0.22 -0.10 -0.55 8.28 7.86 1xuqA1 THR 71 HA 0.02 0.07 0.44 -0.75 4.39 4.17 1xuqA1 THR 71 HB 0.02 0.03 0.07 -0.04 4.32 4.41 1xuqA1 THR 71 HG23 0.04 0.00 -0.09 -0.04 1.22 1.14 1xuqA1 ALA 72 H 0.01 0.17 -0.27 -0.55 8.40 7.77 1xuqA1 ALA 72 HA 0.04 0.00 0.37 -0.75 4.34 4.00 1xuqA1 ALA 72 HB3 0.02 0.06 0.08 -0.04 1.41 1.53 1xuqA1 VAL 73 H -0.01 0.54 -0.18 -0.55 8.24 8.04 1xuqA1 VAL 73 HA -0.01 -0.01 0.54 -0.75 4.13 3.89 1xuqA1 VAL 73 HB -0.02 0.11 0.08 -0.04 2.12 2.24 1xuqA1 VAL 73 HG13 -0.03 -0.01 -0.15 -0.04 0.97 0.74 1xuqA1 VAL 73 HG23 -0.05 0.04 -0.04 -0.04 0.95 0.86 1xuqA1 ARG 74 H 0.00 0.79 0.03 -0.55 8.46 8.73 1xuqA1 ARG 74 HA -0.02 0.04 0.49 -0.75 4.34 4.10 1xuqA1 ARG 74 HB2 0.00 0.06 0.12 -0.04 1.90 2.04 1xuqA1 ARG 74 HB3 0.02 0.10 0.19 -0.04 1.80 2.07 1xuqA1 ARG 74 HG2 0.03 -0.05 -0.26 -0.04 1.67 1.35 1xuqA1 ARG 74 HG3 0.00 -0.02 0.02 -0.04 1.67 1.64 1xuqA1 ARG 74 HD2 0.01 0.02 -0.02 -0.04 3.22 3.19 1xuqA1 ARG 74 HD3 0.03 -0.02 -0.02 -0.04 3.22 3.17 1xuqA1 ASN 75 H 0.04 0.46 -0.24 -0.55 8.53 8.24 1xuqA1 ASN 75 HA 0.07 0.02 0.28 -0.75 4.76 4.37 1xuqA1 ASN 75 HB2 0.09 0.09 0.14 -0.04 2.88 3.16 1xuqA1 ASN 75 HB3 0.16 -0.05 0.00 -0.04 2.79 2.86 1xuqA1 ASN 75 HD21 0.09 -0.03 -0.03 -0.04 7.03 7.02 1xuqA1 ASN 75 HD22 0.10 -0.00 -0.05 -0.04 7.74 7.75 1xuqA1 ASN 76 H 0.05 0.55 0.04 -0.55 8.53 8.62 1xuqA1 ASN 76 HA 0.11 0.02 0.61 -0.75 4.76 4.74 1xuqA1 ASN 76 HB2 0.06 0.20 0.10 -0.04 2.88 3.20 1xuqA1 ASN 76 HB3 0.12 0.21 0.09 -0.04 2.79 3.16 1xuqA1 ASN 76 HD21 0.10 -0.07 0.01 -0.04 7.03 7.03 1xuqA1 ASN 76 HD22 0.07 0.27 0.12 -0.04 7.74 8.15 1xuqA1 GLY 77 H -0.00 0.32 0.05 -0.55 8.43 8.25 1xuqA1 GLY 77 HA2 -0.01 -0.01 0.60 -0.51 4.01 4.07 1xuqA1 GLY 77 HA3 -0.04 0.22 0.34 -0.51 4.01 4.02 1xuqA1 GLY 78 H -0.05 0.37 -0.39 -0.55 8.43 7.81 1xuqA1 GLY 78 HA2 -0.13 -0.09 0.37 -0.51 4.01 3.66 1xuqA1 GLY 78 HA3 -0.09 0.42 0.37 -0.51 4.01 4.20 1xuqA1 GLY 79 H -0.25 0.42 -0.23 -0.55 8.43 7.83 1xuqA1 GLY 79 HA2 -0.36 -0.02 0.35 -0.51 4.01 3.47 1xuqA1 GLY 79 HA3 -1.19 0.04 0.33 -0.51 4.01 2.69 1xuqA1 HIS 80 H 0.04 0.52 -0.34 -0.55 8.41 8.08 1xuqA1 HIS 80 HA 0.13 0.00 0.38 -0.75 4.63 4.39 1xuqA1 HIS 80 HB2 0.13 0.02 0.00 -0.04 3.26 3.38 1xuqA1 HIS 80 HB3 -0.01 0.08 0.16 -0.04 3.20 3.38 1xuqA1 HIS 80 HD2 -0.17 -0.01 -0.02 -0.04 6.97 6.72 1xuqA1 HIS 80 HE1 0.22 0.11 0.06 -0.04 7.75 8.09 1xuqA1 ALA 81 H -0.07 0.67 -0.07 -0.55 8.40 8.38 1xuqA1 ALA 81 HA -0.19 -0.04 0.38 -0.75 4.34 3.74 1xuqA1 ALA 81 HB3 -0.16 0.01 -0.01 -0.04 1.41 1.21 1xuqA1 ASN 82 H -0.25 0.76 -0.11 -0.55 8.53 8.39 1xuqA1 ASN 82 HA -0.39 -0.02 0.28 -0.75 4.76 3.88 1xuqA1 ASN 82 HB2 -0.55 0.08 0.09 -0.04 2.88 2.45 1xuqA1 ASN 82 HB3 -2.03 -0.10 -0.07 -0.04 2.79 0.55 1xuqA1 ASN 82 HD21 -0.26 0.14 -0.51 -0.04 7.03 6.36 1xuqA1 ASN 82 HD22 -0.48 -0.10 -0.16 -0.04 7.74 6.95 1xuqA1 HIS 83 H -0.16 0.59 -0.10 -0.55 8.41 8.19 1xuqA1 HIS 83 HA -0.36 -0.02 0.54 -0.75 4.63 4.05 1xuqA1 HIS 83 HB2 -0.91 0.14 0.15 -0.04 3.26 2.61 1xuqA1 HIS 83 HB3 -0.54 -0.05 0.03 -0.04 3.20 2.60 1xuqA1 HIS 83 HD2 -0.56 -0.02 -0.02 -0.04 6.97 6.33 1xuqA1 HIS 83 HE1 -0.05 -0.04 -0.01 -0.04 7.75 7.61 1xuqA1 THR 84 H -0.03 0.62 -0.02 -0.55 8.28 8.30 1xuqA1 THR 84 HA 0.43 0.01 0.49 -0.75 4.39 4.57 1xuqA1 THR 84 HB 0.01 0.09 0.19 -0.04 4.32 4.57 1xuqA1 THR 84 HG23 0.13 -0.02 -0.08 -0.04 1.22 1.20 1xuqA1 PHE 85 H 0.12 0.54 -0.21 -0.55 8.34 8.23 1xuqA1 PHE 85 HA 0.05 0.00 0.38 -0.75 4.62 4.29 1xuqA1 PHE 85 HB2 -0.03 -0.03 0.06 -0.04 3.15 3.12 1xuqA1 PHE 85 HB3 -0.06 0.17 0.13 -0.04 3.06 3.27 1xuqA1 PHE 85 HD2 0.13 0.02 -0.14 -0.04 7.28 7.24 1xuqA1 PHE 85 HE2 0.24 0.02 -0.25 -0.04 7.38 7.34 1xuqA1 PHE 85 HZ 0.25 -0.07 -0.80 -0.04 7.32 6.66 1xuqA1 PHE 86 H 0.11 0.47 -0.14 -0.55 8.34 8.22 1xuqA1 PHE 86 HA 0.03 -0.01 0.25 -0.75 4.62 4.13 1xuqA1 PHE 86 HB2 0.12 0.09 0.10 -0.04 3.15 3.42 1xuqA1 PHE 86 HB3 -0.70 0.08 0.19 -0.04 3.06 2.58 1xuqA1 PHE 86 HD2 -0.35 0.07 -0.02 -0.04 7.28 6.94 1xuqA1 PHE 86 HE2 0.10 0.04 0.08 -0.04 7.38 7.55 1xuqA1 PHE 86 HZ 0.09 0.05 0.03 -0.04 7.32 7.45 1xuqA1 TRP 87 H -0.30 0.55 -0.10 -0.55 7.97 7.57 1xuqA1 TRP 87 HA -0.00 -0.04 0.32 -0.75 4.62 4.15 1xuqA1 TRP 87 HB2 0.04 0.13 0.07 -0.04 3.23 3.43 1xuqA1 TRP 87 HB3 -0.06 -0.09 0.10 -0.04 3.23 3.14 1xuqA1 TRP 87 HD1 0.29 0.02 -0.03 -0.04 7.22 7.46 1xuqA1 TRP 87 HE1 1.05 -0.06 -0.11 -0.04 10.20 11.03 1xuqA1 TRP 87 HE3 0.08 0.02 -0.05 -0.04 7.59 7.60 1xuqA1 TRP 87 HZ2 0.26 -0.00 -0.10 -0.04 7.44 7.55 1xuqA1 TRP 87 HZ3 0.32 -0.02 -0.05 -0.04 7.13 7.33 1xuqA1 TRP 87 HH2 -0.27 -0.09 -0.15 -0.04 7.19 6.64 1xuqA1 THR 88 H 0.05 0.38 -0.35 -0.55 8.28 7.81 1xuqA1 THR 88 HA 0.06 0.05 0.58 -0.75 4.39 4.32 1xuqA1 THR 88 HB -0.02 -0.10 0.15 -0.04 4.32 4.31 1xuqA1 THR 88 HG23 0.08 0.04 0.06 -0.04 1.22 1.35 1xuqA1 ILE 89 H -0.15 0.46 -0.19 -0.55 8.25 7.82 1xuqA1 ILE 89 HA -0.15 0.14 1.00 -0.75 4.18 4.42 1xuqA1 ILE 89 HB -0.16 -0.14 0.28 -0.04 1.89 1.82 1xuqA1 ILE 89 HG12 -0.34 -0.11 -0.04 -0.04 1.49 0.96 1xuqA1 ILE 89 HG13 -0.22 0.25 0.12 -0.04 1.21 1.32 1xuqA1 ILE 89 HG23 -0.38 0.02 -0.11 -0.04 0.93 0.41 1xuqA1 ILE 89 HD13 0.24 -0.00 0.06 -0.04 0.88 1.13 1xuqA1 LEU 90 H -0.01 0.37 -0.14 -0.55 8.37 8.04 1xuqA1 LEU 90 HA -0.21 0.28 0.96 -0.75 4.35 4.63 1xuqA1 LEU 90 HB2 -0.01 0.05 -0.01 -0.04 1.64 1.63 1xuqA1 LEU 90 HB3 -0.23 -0.05 0.01 -0.04 1.64 1.32 1xuqA1 LEU 90 HG -0.28 0.25 -0.05 -0.04 1.64 1.52 1xuqA1 LEU 90 HD13 -0.27 -0.04 -0.07 -0.04 0.93 0.51 1xuqA1 LEU 90 HD23 -0.07 0.00 -0.13 -0.04 0.89 0.65 1xuqA1 SER 91 H -0.26 0.57 0.27 -0.55 8.46 8.49 1xuqA1 SER 91 HA -0.22 0.14 0.63 -0.75 4.49 4.28 1xuqA1 SER 91 HB2 -0.04 0.16 -0.26 -0.04 3.95 3.78 1xuqA1 SER 91 HB3 -0.09 -0.03 -0.27 -0.04 3.93 3.50 1xuqA1 PRO 92 HA -0.12 0.23 0.77 -0.51 4.44 4.82 1xuqA1 PRO 92 HB2 -0.04 0.01 0.08 -0.04 2.28 2.29 1xuqA1 PRO 92 HB3 -0.08 0.25 0.21 -0.04 2.02 2.36 1xuqA1 PRO 92 HG2 -0.02 0.02 0.06 -0.04 2.03 2.05 1xuqA1 PRO 92 HG3 -0.01 -0.04 0.10 -0.04 2.03 2.03 1xuqA1 PRO 92 HD2 -0.03 0.12 0.21 -0.04 3.68 3.94 1xuqA1 PRO 92 HD3 -0.30 0.09 0.08 -0.04 3.65 3.48 1xuqA1 ASN 93 H -0.05 0.05 -0.23 -0.55 8.53 7.75 1xuqA1 ASN 93 HA -0.02 0.20 0.74 -0.75 4.76 4.93 1xuqA1 ASN 93 HB2 -0.01 -0.03 0.07 -0.04 2.88 2.87 1xuqA1 ASN 93 HB3 -0.01 -0.04 0.03 -0.04 2.79 2.73 1xuqA1 ASN 93 HD21 0.00 -0.03 0.05 -0.04 7.03 7.02 1xuqA1 ASN 93 HD22 0.00 -0.04 0.03 -0.04 7.74 7.69 1xuqA1 GLY 94 H -0.09 0.29 -0.60 -0.55 8.43 7.49 1xuqA1 GLY 94 HA2 -0.06 -0.06 0.58 -0.51 4.01 3.96 1xuqA1 GLY 94 HA3 -0.14 0.09 0.02 -0.51 4.01 3.46 1xuqA1 GLY 95 H -0.10 0.64 0.03 -0.55 8.43 8.45 1xuqA1 GLY 95 HA2 0.07 0.37 0.44 -0.51 4.01 4.38 1xuqA1 GLY 95 HA3 0.00 0.09 0.57 -0.51 4.01 4.16 1xuqA1 GLY 96 H 0.11 0.07 0.16 -0.55 8.43 8.23 1xuqA1 GLY 96 HA2 0.05 -0.04 0.32 -0.51 4.01 3.83 1xuqA1 GLY 96 HA3 0.03 0.08 0.47 -0.51 4.01 4.09 1xuqA1 GLN 97 H -0.13 0.06 0.15 -0.55 8.47 8.00 1xuqA1 GLN 97 HA -0.86 0.08 0.56 -0.75 4.36 3.38 1xuqA1 GLN 97 HB2 -0.27 0.02 0.07 -0.04 2.15 1.93 1xuqA1 GLN 97 HB3 -0.47 0.03 0.11 -0.04 2.02 1.65 1xuqA1 GLN 97 HG2 -0.11 -0.05 0.07 -0.04 2.40 2.27 1xuqA1 GLN 97 HG3 -0.13 -0.00 0.05 -0.04 2.39 2.27 1xuqA1 GLN 97 HE21 0.22 -0.02 -0.07 -0.04 6.97 7.06 1xuqA1 GLN 97 HE22 0.04 -0.04 -0.15 -0.04 7.69 7.49 1xuqA1 PRO 98 HA -1.00 0.05 0.52 -0.51 4.44 3.50 1xuqA1 PRO 98 HB2 -0.72 -0.05 -0.04 -0.04 2.28 1.42 1xuqA1 PRO 98 HB3 -1.10 0.03 0.03 -0.04 2.02 0.94 1xuqA1 PRO 98 HG2 -1.18 -0.01 0.05 -0.04 2.03 0.85 1xuqA1 PRO 98 HG3 -2.49 0.09 0.04 -0.04 2.03 -0.37 1xuqA1 PRO 98 HD2 -1.37 0.03 0.20 -0.04 3.68 2.50 1xuqA1 PRO 98 HD3 -3.31 0.18 0.21 -0.04 3.65 0.68 1xuqA1 VAL 99 H -0.13 0.14 0.15 -0.55 8.24 7.85 1xuqA1 VAL 99 HA -0.15 0.23 0.81 -0.75 4.13 4.26 1xuqA1 VAL 99 HB -0.04 -0.06 0.13 -0.04 2.12 2.12 1xuqA1 VAL 99 HG13 -0.05 0.06 -0.14 -0.04 0.97 0.80 1xuqA1 VAL 99 HG23 0.04 -0.01 -0.16 -0.04 0.95 0.78 1xuqA1 GLY 100 H -0.05 0.18 0.13 -0.55 8.43 8.14 1xuqA1 GLY 100 HA2 -0.01 0.11 0.34 -0.51 4.01 3.94 1xuqA1 GLY 100 HA3 0.01 0.06 0.22 -0.51 4.01 3.79 1xuqA1 GLU 101 H 0.05 0.20 0.18 -0.55 8.60 8.49 1xuqA1 GLU 101 HA 0.01 0.09 0.51 -0.75 4.29 4.15 1xuqA1 GLU 101 HB2 0.22 0.04 0.10 -0.04 2.09 2.41 1xuqA1 GLU 101 HB3 0.20 0.06 0.05 -0.04 1.99 2.26 1xuqA1 GLU 101 HG2 0.05 0.01 0.04 -0.04 2.34 2.41 1xuqA1 GLU 101 HG3 0.06 -0.05 0.09 -0.04 2.34 2.41 1xuqA1 LEU 102 H -0.04 0.13 -0.07 -0.55 8.37 7.84 1xuqA1 LEU 102 HA -0.78 0.09 0.44 -0.75 4.35 3.34 1xuqA1 LEU 102 HB2 -0.21 0.04 0.07 -0.04 1.64 1.51 1xuqA1 LEU 102 HB3 -0.08 0.11 0.08 -0.04 1.64 1.71 1xuqA1 LEU 102 HG -0.16 -0.04 -0.29 -0.04 1.64 1.11 1xuqA1 LEU 102 HD13 -0.37 -0.01 -0.04 -0.04 0.93 0.47 1xuqA1 LEU 102 HD23 0.25 0.04 -0.19 -0.04 0.89 0.95 1xuqA1 ALA 103 H -0.17 0.46 -0.41 -0.55 8.40 7.74 1xuqA1 ALA 103 HA -0.34 -0.00 0.30 -0.75 4.34 3.55 1xuqA1 ALA 103 HB3 -0.24 0.02 -0.38 -0.04 1.41 0.77 1xuqA1 THR 104 H -0.11 0.28 -0.36 -0.55 8.28 7.55 1xuqA1 THR 104 HA -0.07 0.04 0.42 -0.75 4.39 4.03 1xuqA1 THR 104 HB -0.03 0.12 0.11 -0.04 4.32 4.48 1xuqA1 THR 104 HG23 -0.02 -0.00 -0.05 -0.04 1.22 1.11 1xuqA1 ALA 105 H -0.11 0.50 -0.11 -0.55 8.40 8.13 1xuqA1 ALA 105 HA -0.02 0.04 0.45 -0.75 4.34 4.06 1xuqA1 ALA 105 HB3 -0.11 0.02 0.09 -0.04 1.41 1.38 1xuqA1 ILE 106 H -0.13 0.64 -0.14 -0.55 8.25 8.07 1xuqA1 ILE 106 HA 0.23 0.02 0.47 -0.75 4.18 4.16 1xuqA1 ILE 106 HB -0.20 0.11 0.07 -0.04 1.89 1.82 1xuqA1 ILE 106 HG12 -0.39 -0.03 -0.03 -0.04 1.49 1.00 1xuqA1 ILE 106 HG13 -0.19 0.06 -0.01 -0.04 1.21 1.02 1xuqA1 ILE 106 HG23 -0.03 -0.03 -0.28 -0.04 0.93 0.55 1xuqA1 ILE 106 HD13 -0.46 -0.02 -0.11 -0.04 0.88 0.25 1xuqA1 GLU 107 H -0.04 0.56 -0.20 -0.55 8.60 8.37 1xuqA1 GLU 107 HA 0.06 -0.11 0.16 -0.75 4.29 3.64 1xuqA1 GLU 107 HB2 -0.04 0.14 0.15 -0.04 2.09 2.30 1xuqA1 GLU 107 HB3 -0.01 0.04 -0.11 -0.04 1.99 1.87 1xuqA1 GLU 107 HG2 -0.00 0.02 0.00 -0.04 2.34 2.32 1xuqA1 GLU 107 HG3 -0.04 -0.09 -0.02 -0.04 2.34 2.15 1xuqA1 ALA 108 H -0.01 0.55 -0.14 -0.55 8.40 8.25 1xuqA1 ALA 108 HA -0.01 0.03 0.43 -0.75 4.34 4.04 1xuqA1 ALA 108 HB3 -0.01 0.00 0.09 -0.04 1.41 1.46 1xuqA1 LYS 109 H -0.04 0.56 -0.07 -0.55 8.42 8.32 1xuqA1 LYS 109 HA -0.18 0.06 0.50 -0.75 4.32 3.96 1xuqA1 LYS 109 HB2 -0.17 -0.04 0.14 -0.04 1.87 1.77 1xuqA1 LYS 109 HB3 -0.32 -0.01 0.14 -0.04 1.79 1.56 1xuqA1 LYS 109 HG2 -0.60 -0.00 -0.03 -0.04 1.46 0.79 1xuqA1 LYS 109 HG3 -1.46 -0.03 -0.22 -0.04 1.46 -0.30 1xuqA1 LYS 109 HD2 -0.26 0.02 0.07 -0.04 1.69 1.48 1xuqA1 LYS 109 HD3 -0.25 -0.01 0.13 -0.04 1.68 1.51 1xuqA1 LYS 109 HE2 -0.09 -0.03 0.07 -0.04 2.99 2.89 1xuqA1 LYS 109 HE3 -0.07 -0.05 0.13 -0.04 2.99 2.96 1xuqA1 PHE 110 H 0.11 0.55 -0.10 -0.55 8.34 8.34 1xuqA1 PHE 110 HA 0.08 0.20 0.76 -0.75 4.62 4.90 1xuqA1 PHE 110 HB2 0.13 0.12 0.03 -0.04 3.15 3.39 1xuqA1 PHE 110 HB3 0.15 -0.13 0.03 -0.04 3.06 3.07 1xuqA1 PHE 110 HD2 0.11 0.07 0.03 -0.04 7.28 7.44 1xuqA1 PHE 110 HE2 0.14 -0.04 -0.07 -0.04 7.38 7.38 1xuqA1 PHE 110 HZ 0.27 -0.07 -0.26 -0.04 7.32 7.21 1xuqA1 GLY 111 H 0.08 0.43 -0.21 -0.55 8.43 8.18 1xuqA1 GLY 111 HA2 0.04 0.07 0.40 -0.51 4.01 4.01 1xuqA1 GLY 111 HA3 0.06 0.07 0.72 -0.51 4.01 4.36 1xuqA1 SER 112 H 0.13 0.36 -0.33 -0.55 8.46 8.08 1xuqA1 SER 112 HA 0.05 0.17 0.53 -0.75 4.49 4.48 1xuqA1 SER 112 HB2 0.02 -0.10 0.14 -0.04 3.95 3.97 1xuqA1 SER 112 HB3 0.02 0.21 -0.06 -0.04 3.93 4.06 1xuqA1 PHE 113 H 0.11 0.22 0.12 -0.55 8.34 8.24 1xuqA1 PHE 113 HA -0.08 0.12 0.47 -0.75 4.62 4.37 1xuqA1 PHE 113 HB2 -0.24 0.07 0.12 -0.04 3.15 3.06 1xuqA1 PHE 113 HB3 -0.17 -0.02 0.16 -0.04 3.06 2.98 1xuqA1 PHE 113 HD2 -0.24 -0.03 0.02 -0.04 7.28 6.99 1xuqA1 PHE 113 HE2 -0.14 0.03 -0.07 -0.04 7.38 7.16 1xuqA1 PHE 113 HZ -0.03 0.13 -0.01 -0.04 7.32 7.38 1xuqA1 ASP 114 H -0.06 0.12 -0.06 -0.55 8.40 7.85 1xuqA1 ASP 114 HA -0.50 0.10 0.35 -0.75 4.63 3.82 1xuqA1 ASP 114 HB2 -0.09 -0.01 0.05 -0.04 2.71 2.61 1xuqA1 ASP 114 HB3 -0.15 0.06 -0.01 -0.04 2.70 2.56 1xuqA1 ALA 115 H -0.03 0.06 -0.45 -0.55 8.40 7.43 1xuqA1 ALA 115 HA -0.04 0.05 0.34 -0.75 4.34 3.94 1xuqA1 ALA 115 HB3 0.08 0.03 0.09 -0.04 1.41 1.57 1xuqA1 PHE 116 H 0.08 0.36 -0.19 -0.55 8.34 8.04 1xuqA1 PHE 116 HA -0.39 0.04 0.40 -0.75 4.62 3.92 1xuqA1 PHE 116 HB2 -0.44 0.02 0.08 -0.04 3.15 2.76 1xuqA1 PHE 116 HB3 -0.17 0.09 0.21 -0.04 3.06 3.15 1xuqA1 PHE 116 HD2 -0.80 0.03 -0.03 -0.04 7.28 6.43 1xuqA1 PHE 116 HE2 0.31 0.02 -0.09 -0.04 7.38 7.57 1xuqA1 PHE 116 HZ 0.27 -0.01 -0.11 -0.04 7.32 7.43 1xuqA1 LYS 117 H -0.51 0.58 -0.09 -0.55 8.42 7.85 1xuqA1 LYS 117 HA -0.87 -0.01 0.30 -0.75 4.32 2.98 1xuqA1 LYS 117 HB2 -0.75 0.08 0.13 -0.04 1.87 1.29 1xuqA1 LYS 117 HB3 -0.94 -0.02 -0.01 -0.04 1.79 0.78 1xuqA1 LYS 117 HG2 -2.29 -0.02 -0.00 -0.04 1.46 -0.90 1xuqA1 LYS 117 HG3 -1.59 0.10 -0.01 -0.04 1.46 -0.08 1xuqA1 LYS 117 HD2 -1.96 0.01 -0.02 -0.04 1.69 -0.32 1xuqA1 LYS 117 HD3 -1.64 0.04 -0.03 -0.04 1.68 0.01 1xuqA1 LYS 117 HE2 -1.66 -0.09 -0.18 -0.04 2.99 1.02 1xuqA1 LYS 117 HE3 -0.81 0.01 -0.02 -0.04 2.99 2.12 1xuqA1 GLU 118 H -0.24 0.50 -0.20 -0.55 8.60 8.12 1xuqA1 GLU 118 HA -0.04 -0.02 0.46 -0.75 4.29 3.93 1xuqA1 GLU 118 HB2 -0.07 0.15 0.18 -0.04 2.09 2.32 1xuqA1 GLU 118 HB3 -0.03 -0.04 0.04 -0.04 1.99 1.91 1xuqA1 GLU 118 HG2 -0.06 -0.05 0.03 -0.04 2.34 2.22 1xuqA1 GLU 118 HG3 -0.14 0.08 0.07 -0.04 2.34 2.31 1xuqA1 GLU 119 H -0.11 0.58 -0.09 -0.55 8.60 8.43 1xuqA1 GLU 119 HA 0.01 0.01 0.40 -0.75 4.29 3.96 1xuqA1 GLU 119 HB2 0.09 0.04 0.13 -0.04 2.09 2.30 1xuqA1 GLU 119 HB3 -0.05 0.08 0.17 -0.04 1.99 2.15 1xuqA1 GLU 119 HG2 0.12 -0.03 -0.16 -0.04 2.34 2.23 1xuqA1 GLU 119 HG3 0.10 -0.03 0.05 -0.04 2.34 2.41 1xuqA1 PHE 120 H -0.19 0.64 -0.05 -0.55 8.34 8.18 1xuqA1 PHE 120 HA -0.03 0.02 0.43 -0.75 4.62 4.28 1xuqA1 PHE 120 HB2 -0.60 0.02 0.03 -0.04 3.15 2.55 1xuqA1 PHE 120 HB3 0.02 0.09 0.08 -0.04 3.06 3.20 1xuqA1 PHE 120 HD2 0.20 0.04 -0.28 -0.04 7.28 7.20 1xuqA1 PHE 120 HE2 -0.08 -0.04 -0.31 -0.04 7.38 6.91 1xuqA1 PHE 120 HZ -0.18 -0.00 -0.28 -0.04 7.32 6.81 1xuqA1 ALA 121 H 0.19 0.68 -0.12 -0.55 8.40 8.60 1xuqA1 ALA 121 HA 0.14 -0.02 0.35 -0.75 4.34 4.05 1xuqA1 ALA 121 HB3 0.16 0.02 0.08 -0.04 1.41 1.63 1xuqA1 LYS 122 H 0.01 0.59 -0.17 -0.55 8.42 8.30 1xuqA1 LYS 122 HA -0.01 -0.01 0.54 -0.75 4.32 4.09 1xuqA1 LYS 122 HB2 0.00 0.03 0.11 -0.04 1.87 1.97 1xuqA1 LYS 122 HB3 0.00 0.13 0.12 -0.04 1.79 2.01 1xuqA1 LYS 122 HG2 0.01 0.01 -0.13 -0.04 1.46 1.31 1xuqA1 LYS 122 HG3 -0.00 -0.06 0.03 -0.04 1.46 1.39 1xuqA1 LYS 122 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.61 1xuqA1 LYS 122 HD3 0.01 -0.00 -0.01 -0.04 1.68 1.64 1xuqA1 LYS 122 HE2 0.02 0.03 -0.03 -0.04 2.99 2.97 1xuqA1 LYS 122 HE3 0.02 -0.00 -0.03 -0.04 2.99 2.93 1xuqA1 ALA 123 H -0.06 0.53 -0.13 -0.55 8.40 8.19 1xuqA1 ALA 123 HA -0.04 0.02 0.42 -0.75 4.34 3.98 1xuqA1 ALA 123 HB3 -0.13 0.02 -0.02 -0.04 1.41 1.24 1xuqA1 GLY 124 H -0.21 0.52 -0.20 -0.55 8.43 7.99 1xuqA1 GLY 124 HA2 -0.23 0.00 0.29 -0.51 4.01 3.56 1xuqA1 GLY 124 HA3 -0.23 0.01 0.21 -0.51 4.01 3.50 1xuqA1 ALA 125 H -0.08 0.58 -0.11 -0.55 8.40 8.24 1xuqA1 ALA 125 HA -0.07 -0.00 0.42 -0.75 4.34 3.93 1xuqA1 ALA 125 HB3 -0.03 -0.02 0.09 -0.04 1.41 1.41 1xuqA1 THR 126 H -0.04 0.42 -0.38 -0.55 8.28 7.74 1xuqA1 THR 126 HA 0.03 0.06 0.34 -0.75 4.39 4.06 1xuqA1 THR 126 HB 0.01 -0.10 0.10 -0.04 4.32 4.28 1xuqA1 THR 126 HG23 -0.00 0.00 -0.01 -0.04 1.22 1.18 1xuqA1 ARG 127 H -0.04 0.31 -0.52 -0.55 8.46 7.65 1xuqA1 ARG 127 HA 0.01 -0.04 0.45 -0.75 4.34 4.00 1xuqA1 ARG 127 HB2 -0.05 0.02 -0.03 -0.04 1.90 1.80 1xuqA1 ARG 127 HB3 -0.09 0.13 0.03 -0.04 1.80 1.83 1xuqA1 ARG 127 HG2 -0.05 -0.09 -0.21 -0.04 1.67 1.28 1xuqA1 ARG 127 HG3 -0.10 -0.00 -0.50 -0.04 1.67 1.02 1xuqA1 ARG 127 HD2 -0.02 0.02 -0.24 -0.04 3.22 2.94 1xuqA1 ARG 127 HD3 -0.01 0.07 -0.32 -0.04 3.22 2.92 1xuqA1 PHE 128 H 0.14 0.14 0.16 -0.55 8.34 8.22 1xuqA1 PHE 128 HA -0.06 0.08 0.47 -0.75 4.62 4.35 1xuqA1 PHE 128 HB2 -0.04 0.10 0.09 -0.04 3.15 3.26 1xuqA1 PHE 128 HB3 -0.05 -0.05 0.13 -0.04 3.06 3.05 1xuqA1 PHE 128 HD2 -0.04 0.03 -0.06 -0.04 7.28 7.16 1xuqA1 PHE 128 HE2 -0.03 -0.02 -0.01 -0.04 7.38 7.27 1xuqA1 PHE 128 HZ -0.03 -0.03 0.00 -0.04 7.32 7.22 1xuqA1 GLY 129 H -0.62 0.14 0.19 -0.55 8.43 7.60 1xuqA1 GLY 129 HA2 -0.45 -0.05 0.34 -0.51 4.01 3.34 1xuqA1 GLY 129 HA3 -0.30 0.06 0.75 -0.51 4.01 4.00 1xuqA1 SER 130 H -0.43 0.09 0.19 -0.55 8.46 7.77 1xuqA1 SER 130 HA -0.70 0.15 0.61 -0.75 4.49 3.80 1xuqA1 SER 130 HB2 -1.05 -0.03 0.17 -0.04 3.95 3.00 1xuqA1 SER 130 HB3 -3.03 0.01 0.12 -0.04 3.93 0.99 1xuqA1 GLY 131 H -0.39 0.15 0.02 -0.55 8.43 7.68 1xuqA1 GLY 131 HA2 0.31 0.18 0.14 -0.51 4.01 4.14 1xuqA1 GLY 131 HA3 0.03 0.31 0.78 -0.51 4.01 4.61 1xuqA1 TRP 132 H 0.20 0.63 0.31 -0.55 7.97 8.55 1xuqA1 TRP 132 HA -0.39 0.14 1.01 -0.75 4.62 4.62 1xuqA1 TRP 132 HB2 -0.03 0.03 -0.03 -0.04 3.23 3.17 1xuqA1 TRP 132 HB3 -1.47 0.03 -0.14 -0.04 3.23 1.61 1xuqA1 TRP 132 HD1 0.16 0.19 -0.24 -0.04 7.22 7.30 1xuqA1 TRP 132 HE1 -0.22 -0.02 -0.07 -0.04 10.20 9.85 1xuqA1 TRP 132 HE3 -1.11 0.01 -0.34 -0.04 7.59 6.11 1xuqA1 TRP 132 HZ2 -1.39 -0.02 -0.12 -0.04 7.44 5.88 1xuqA1 TRP 132 HZ3 -0.62 0.05 -0.22 -0.04 7.13 6.30 1xuqA1 TRP 132 HH2 -1.04 0.02 -0.16 -0.04 7.19 5.96 1xuqA1 ALA 133 H -0.47 0.57 0.35 -0.55 8.40 8.30 1xuqA1 ALA 133 HA -0.28 0.26 1.01 -0.75 4.34 4.57 1xuqA1 ALA 133 HB3 -0.72 0.01 0.04 -0.04 1.41 0.69 1xuqA1 TRP 134 H 0.04 0.70 0.34 -0.55 7.97 8.51 1xuqA1 TRP 134 HA 0.35 0.21 1.04 -0.75 4.62 5.47 1xuqA1 TRP 134 HB2 0.09 -0.07 -0.14 -0.04 3.23 3.06 1xuqA1 TRP 134 HB3 0.11 0.06 -0.12 -0.04 3.23 3.24 1xuqA1 TRP 134 HD1 0.03 -0.00 -0.46 -0.04 7.22 6.74 1xuqA1 TRP 134 HE1 0.03 0.06 -0.20 -0.04 10.20 10.05 1xuqA1 TRP 134 HE3 -0.06 0.15 -0.12 -0.04 7.59 7.52 1xuqA1 TRP 134 HZ2 -0.72 0.12 -0.11 -0.04 7.44 6.69 1xuqA1 TRP 134 HZ3 -0.80 0.02 -0.16 -0.04 7.13 6.15 1xuqA1 TRP 134 HH2 -1.03 -0.00 -0.08 -0.04 7.19 6.03 1xuqA1 LEU 135 H 0.68 0.62 0.30 -0.55 8.37 9.43 1xuqA1 LEU 135 HA 0.50 0.26 0.74 -0.75 4.35 5.10 1xuqA1 LEU 135 HB2 0.75 0.03 0.08 -0.04 1.64 2.45 1xuqA1 LEU 135 HB3 0.49 -0.14 0.21 -0.04 1.64 2.15 1xuqA1 LEU 135 HG 0.29 0.01 -0.24 -0.04 1.64 1.66 1xuqA1 LEU 135 HD13 0.38 0.03 -0.10 -0.04 0.93 1.20 1xuqA1 LEU 135 HD23 -0.00 -0.02 -0.09 -0.04 0.89 0.74 1xuqA1 VAL 136 H 0.29 0.73 0.26 -0.55 8.24 8.97 1xuqA1 VAL 136 HA 0.15 0.20 1.01 -0.75 4.13 4.74 1xuqA1 VAL 136 HB -0.01 0.02 -0.30 -0.04 2.12 1.78 1xuqA1 VAL 136 HG13 -0.04 -0.02 -0.39 -0.04 0.97 0.47 1xuqA1 VAL 136 HG23 0.09 0.04 -0.30 -0.04 0.95 0.75 1xuqA1 VAL 137 H 0.09 0.63 0.21 -0.55 8.24 8.62 1xuqA1 VAL 137 HA 0.13 0.24 0.59 -0.75 4.13 4.34 1xuqA1 VAL 137 HB 0.06 0.02 0.16 -0.04 2.12 2.31 1xuqA1 VAL 137 HG13 0.03 -0.03 -0.23 -0.04 0.97 0.70 1xuqA1 VAL 137 HG23 0.22 0.02 -0.13 -0.04 0.95 1.02 1xuqA1 ASN 138 H 0.07 0.90 0.08 -0.55 8.53 9.03 1xuqA1 ASN 138 HA 0.00 0.19 0.88 -0.75 4.76 5.09 1xuqA1 ASN 138 HB2 0.03 -0.04 -0.10 -0.04 2.88 2.74 1xuqA1 ASN 138 HB3 0.04 0.06 0.11 -0.04 2.79 2.96 1xuqA1 ASN 138 HD21 0.01 0.01 -0.05 -0.04 7.03 6.95 1xuqA1 ASN 138 HD22 0.03 -0.02 -0.06 -0.04 7.74 7.65 1xuqA1 ASN 139 H -0.00 0.27 0.04 -0.55 8.53 8.29 1xuqA1 ASN 139 HA -0.01 0.05 0.34 -0.75 4.76 4.39 1xuqA1 ASN 139 HB2 0.00 0.11 -0.30 -0.04 2.88 2.65 1xuqA1 ASN 139 HB3 -0.00 -0.00 0.18 -0.04 2.79 2.93 1xuqA1 ASN 139 HD21 -0.01 0.03 -0.01 -0.04 7.03 7.00 1xuqA1 ASN 139 HD22 -0.00 -0.00 -0.08 -0.04 7.74 7.61 1xuqA1 GLY 140 H 0.01 0.05 -0.20 -0.55 8.43 7.75 1xuqA1 GLY 140 HA2 -0.00 -0.00 0.23 -0.51 4.01 3.73 1xuqA1 GLY 140 HA3 0.01 0.12 0.41 -0.51 4.01 4.04 1xuqA1 GLU 141 H 0.04 0.31 -0.59 -0.55 8.60 7.81 1xuqA1 GLU 141 HA 0.06 0.13 0.91 -0.75 4.29 4.64 1xuqA1 GLU 141 HB2 0.03 0.19 0.06 -0.04 2.09 2.33 1xuqA1 GLU 141 HB3 0.03 0.04 -0.03 -0.04 1.99 1.98 1xuqA1 GLU 141 HG2 0.02 0.02 -0.29 -0.04 2.34 2.06 1xuqA1 GLU 141 HG3 0.01 -0.01 -0.03 -0.04 2.34 2.27 1xuqA1 LEU 142 H 0.09 0.13 0.13 -0.55 8.37 8.17 1xuqA1 LEU 142 HA 0.20 0.28 0.74 -0.75 4.35 4.81 1xuqA1 LEU 142 HB2 0.11 -0.01 0.09 -0.04 1.64 1.79 1xuqA1 LEU 142 HB3 0.38 -0.01 -0.08 -0.04 1.64 1.89 1xuqA1 LEU 142 HG 0.17 -0.01 -0.04 -0.04 1.64 1.72 1xuqA1 LEU 142 HD13 0.02 0.00 -0.22 -0.04 0.93 0.70 1xuqA1 LEU 142 HD23 0.21 0.01 -0.15 -0.04 0.89 0.91 1xuqA1 GLU 143 H 0.25 0.64 0.34 -0.55 8.60 9.28 1xuqA1 GLU 143 HA 0.29 0.10 0.64 -0.75 4.29 4.57 1xuqA1 GLU 143 HB2 0.13 0.04 0.05 -0.04 2.09 2.27 1xuqA1 GLU 143 HB3 0.12 0.02 -0.31 -0.04 1.99 1.78 1xuqA1 GLU 143 HG2 0.14 -0.11 -0.24 -0.04 2.34 2.09 1xuqA1 GLU 143 HG3 0.15 0.11 -0.44 -0.04 2.34 2.12 1xuqA1 VAL 144 H 0.40 0.17 0.13 -0.55 8.24 8.39 1xuqA1 VAL 144 HA 0.38 0.29 0.99 -0.75 4.13 5.04 1xuqA1 VAL 144 HB 0.29 -0.03 0.13 -0.04 2.12 2.46 1xuqA1 VAL 144 HG13 0.09 0.02 -0.20 -0.04 0.97 0.84 1xuqA1 VAL 144 HG23 0.38 -0.02 -0.02 -0.04 0.95 1.25 1xuqA1 THR 145 H 0.27 0.52 0.30 -0.55 8.28 8.82 1xuqA1 THR 145 HA 0.13 0.20 0.83 -0.75 4.39 4.79 1xuqA1 THR 145 HB 0.14 0.05 0.05 -0.04 4.32 4.52 1xuqA1 THR 145 HG23 0.12 0.00 -0.37 -0.04 1.22 0.93 1xuqA1 SER 146 H 0.13 0.26 0.19 -0.55 8.46 8.49 1xuqA1 SER 146 HA 0.20 0.20 0.70 -0.75 4.49 4.83 1xuqA1 SER 146 HB2 -0.01 0.14 0.12 -0.04 3.95 4.17 1xuqA1 SER 146 HB3 -0.02 -0.05 -0.07 -0.04 3.93 3.74 1xuqA1 THR 147 H 0.28 0.56 0.28 -0.55 8.28 8.84 1xuqA1 THR 147 HA 0.16 0.17 0.78 -0.75 4.39 4.74 1xuqA1 THR 147 HB 0.20 0.04 -0.05 -0.04 4.32 4.46 1xuqA1 THR 147 HG23 0.10 -0.04 -0.35 -0.04 1.22 0.89 1xuqA1 PRO 148 HA 0.05 0.30 0.79 -0.51 4.44 5.07 1xuqA1 PRO 148 HB2 0.04 -0.03 0.03 -0.04 2.28 2.28 1xuqA1 PRO 148 HB3 0.04 0.08 0.11 -0.04 2.02 2.20 1xuqA1 PRO 148 HG2 0.07 -0.05 0.07 -0.04 2.03 2.09 1xuqA1 PRO 148 HG3 0.05 0.06 0.07 -0.04 2.03 2.16 1xuqA1 PRO 148 HD2 0.10 0.06 0.19 -0.04 3.68 3.99 1xuqA1 PRO 148 HD3 0.08 0.18 0.14 -0.04 3.65 4.01 1xuqA1 ASN 149 H -0.01 0.59 -0.01 -0.55 8.53 8.55 1xuqA1 ASN 149 HA 0.29 -0.06 0.18 -0.75 4.76 4.43 1xuqA1 ASN 149 HB2 0.18 0.08 -0.18 -0.04 2.88 2.92 1xuqA1 ASN 149 HB3 0.34 -0.02 0.08 -0.04 2.79 3.14 1xuqA1 ASN 149 HD21 -0.01 0.03 -0.01 -0.04 7.03 7.00 1xuqA1 ASN 149 HD22 0.06 0.03 -0.09 -0.04 7.74 7.70 1xuqA1 GLN 150 H 0.31 0.08 0.09 -0.55 8.47 8.40 1xuqA1 GLN 150 HA 0.30 0.23 0.80 -0.75 4.36 4.93 1xuqA1 GLN 150 HB2 0.06 0.03 0.17 -0.04 2.15 2.36 1xuqA1 GLN 150 HB3 -0.09 -0.13 -0.05 -0.04 2.02 1.72 1xuqA1 GLN 150 HG2 0.11 -0.11 -0.09 -0.04 2.40 2.27 1xuqA1 GLN 150 HG3 -0.52 0.05 0.08 -0.04 2.39 1.96 1xuqA1 GLN 150 HE21 -0.53 -0.04 -0.05 -0.04 6.97 6.30 1xuqA1 GLN 150 HE22 -1.00 -0.05 -0.08 -0.04 7.69 6.52 1xuqA1 ASP 151 H 0.17 0.44 -0.04 -0.55 8.40 8.42 1xuqA1 ASP 151 HA 0.00 0.01 0.55 -0.75 4.63 4.44 1xuqA1 ASP 151 HB2 0.10 0.08 0.08 -0.04 2.71 2.93 1xuqA1 ASP 151 HB3 0.02 0.01 -0.01 -0.04 2.70 2.68 1xuqA1 SER 152 H -0.10 0.14 0.18 -0.55 8.46 8.13 1xuqA1 SER 152 HA -0.35 0.25 0.77 -0.75 4.49 4.42 1xuqA1 SER 152 HB2 -0.27 0.12 -0.01 -0.04 3.95 3.75 1xuqA1 SER 152 HB3 -0.21 -0.00 0.07 -0.04 3.93 3.76 1xuqA1 PRO 153 HA -0.30 0.08 0.37 -0.51 4.44 4.08 1xuqA1 PRO 153 HB2 -0.59 0.19 -0.19 -0.04 2.28 1.64 1xuqA1 PRO 153 HB3 -0.45 0.01 -0.15 -0.04 2.02 1.39 1xuqA1 PRO 153 HG2 -2.13 0.05 -0.10 -0.04 2.03 -0.20 1xuqA1 PRO 153 HG3 -1.50 0.06 -0.14 -0.04 2.03 0.41 1xuqA1 PRO 153 HD2 -1.32 0.09 0.11 -0.04 3.68 2.52 1xuqA1 PRO 153 HD3 -1.16 0.24 0.09 -0.04 3.65 2.79 1xuqA1 LEU 154 H -0.42 0.08 -0.23 -0.55 8.37 7.26 1xuqA1 LEU 154 HA -0.19 0.20 0.41 -0.75 4.35 4.01 1xuqA1 LEU 154 HB2 -0.22 -0.05 -0.12 -0.04 1.64 1.21 1xuqA1 LEU 154 HB3 -0.15 0.03 -0.10 -0.04 1.64 1.38 1xuqA1 LEU 154 HG -0.35 -0.03 0.03 -0.04 1.64 1.25 1xuqA1 LEU 154 HD13 -0.17 0.01 -0.03 -0.04 0.93 0.70 1xuqA1 LEU 154 HD23 -0.16 0.05 -0.00 -0.04 0.89 0.74 1xuqA1 THR 155 H -0.17 0.32 -0.44 -0.55 8.28 7.44 1xuqA1 THR 155 HA -0.08 0.22 0.57 -0.75 4.39 4.35 1xuqA1 THR 155 HB -0.09 0.06 0.09 -0.04 4.32 4.34 1xuqA1 THR 155 HG23 -0.04 -0.04 0.05 -0.04 1.22 1.15 1xuqA1 GLU 156 H -0.12 0.34 -0.29 -0.55 8.60 7.99 1xuqA1 GLU 156 HA -0.05 0.14 0.75 -0.75 4.29 4.37 1xuqA1 GLU 156 HB2 -0.09 0.06 0.06 -0.04 2.09 2.08 1xuqA1 GLU 156 HB3 -0.05 -0.03 0.15 -0.04 1.99 2.03 1xuqA1 GLU 156 HG2 -0.04 -0.01 -0.03 -0.04 2.34 2.22 1xuqA1 GLU 156 HG3 -0.07 -0.03 -0.06 -0.04 2.34 2.14 1xuqA1 GLY 157 H -0.08 0.43 -0.43 -0.55 8.43 7.80 1xuqA1 GLY 157 HA2 -0.07 0.05 0.29 -0.51 4.01 3.78 1xuqA1 GLY 157 HA3 -0.05 -0.01 0.34 -0.51 4.01 3.78 1xuqA1 LYS 158 H -0.12 0.39 -0.28 -0.55 8.42 7.86 1xuqA1 LYS 158 HA -0.06 0.23 0.97 -0.75 4.32 4.71 1xuqA1 LYS 158 HB2 -0.16 -0.09 -0.16 -0.04 1.87 1.42 1xuqA1 LYS 158 HB3 -0.07 -0.05 -0.21 -0.04 1.79 1.42 1xuqA1 LYS 158 HG2 -0.03 0.02 -0.15 -0.04 1.46 1.25 1xuqA1 LYS 158 HG3 -0.07 0.16 -0.32 -0.04 1.46 1.19 1xuqA1 LYS 158 HD2 -0.06 -0.07 -0.15 -0.04 1.69 1.37 1xuqA1 LYS 158 HD3 -0.01 -0.04 -0.18 -0.04 1.68 1.42 1xuqA1 LYS 158 HE2 -0.02 0.06 -0.07 -0.04 2.99 2.92 1xuqA1 LYS 158 HE3 -0.03 -0.01 -0.06 -0.04 2.99 2.85 1xuqA1 THR 159 H -0.05 0.56 0.21 -0.55 8.28 8.45 1xuqA1 THR 159 HA -0.15 0.17 0.65 -0.75 4.39 4.31 1xuqA1 THR 159 HB -0.00 -0.11 0.16 -0.04 4.32 4.33 1xuqA1 THR 159 HG23 -0.00 0.05 -0.15 -0.04 1.22 1.07 1xuqA1 PRO 160 HA -0.02 0.07 0.52 -0.51 4.44 4.50 1xuqA1 PRO 160 HB2 -0.98 0.05 -0.11 -0.04 2.28 1.19 1xuqA1 PRO 160 HB3 -0.48 0.04 -0.07 -0.04 2.02 1.46 1xuqA1 PRO 160 HG2 -0.83 0.03 0.01 -0.04 2.03 1.20 1xuqA1 PRO 160 HG3 -1.03 -0.02 -0.01 -0.04 2.03 0.93 1xuqA1 PRO 160 HD2 -0.26 0.11 0.16 -0.04 3.68 3.65 1xuqA1 PRO 160 HD3 -0.36 0.25 0.25 -0.04 3.65 3.75 1xuqA1 VAL 161 H 0.30 0.71 0.47 -0.55 8.24 9.16 1xuqA1 VAL 161 HA 0.32 0.16 0.81 -0.75 4.13 4.67 1xuqA1 VAL 161 HB 0.30 -0.01 0.01 -0.04 2.12 2.38 1xuqA1 VAL 161 HG13 0.24 -0.00 -0.15 -0.04 0.97 1.02 1xuqA1 VAL 161 HG23 0.28 0.00 -0.22 -0.04 0.95 0.97 1xuqA1 ILE 162 H 0.44 0.24 0.32 -0.55 8.25 8.70 1xuqA1 ILE 162 HA 0.47 0.21 0.30 -0.75 4.18 4.41 1xuqA1 ILE 162 HB 0.22 0.06 0.12 -0.04 1.89 2.25 1xuqA1 ILE 162 HG12 0.37 -0.06 -0.00 -0.04 1.49 1.76 1xuqA1 ILE 162 HG13 0.47 -0.06 -0.24 -0.04 1.21 1.34 1xuqA1 ILE 162 HG23 -0.20 0.00 -0.09 -0.04 0.93 0.60 1xuqA1 ILE 162 HD13 0.18 0.01 -0.12 -0.04 0.88 0.92 1xuqA1 GLY 163 H 0.56 0.35 0.16 -0.55 8.43 8.95 1xuqA1 GLY 163 HA2 0.31 0.24 0.64 -0.51 4.01 4.68 1xuqA1 GLY 163 HA3 0.11 0.02 0.36 -0.51 4.01 3.99 1xuqA1 LEU 164 H -0.26 0.66 0.30 -0.55 8.37 8.52 1xuqA1 LEU 164 HA -0.33 0.13 0.85 -0.75 4.35 4.26 1xuqA1 LEU 164 HB2 -1.11 0.02 -0.14 -0.04 1.64 0.37 1xuqA1 LEU 164 HB3 -0.39 -0.05 0.06 -0.04 1.64 1.22 1xuqA1 LEU 164 HG -0.47 0.08 -0.44 -0.04 1.64 0.77 1xuqA1 LEU 164 HD13 -0.65 -0.02 0.02 -0.04 0.93 0.23 1xuqA1 LEU 164 HD23 -0.74 -0.01 -0.11 -0.04 0.89 -0.00 1xuqA1 ASP 165 H -1.41 0.18 0.11 -0.55 8.40 6.74 1xuqA1 ASP 165 HA -2.40 0.09 0.59 -0.75 4.63 2.15 1xuqA1 ASP 165 HB2 -2.32 0.04 0.11 -0.04 2.71 0.50 1xuqA1 ASP 165 HB3 -0.91 0.02 0.18 -0.04 2.70 1.95 1xuqA1 VAL 166 H -0.65 0.62 0.49 -0.55 8.24 8.15 1xuqA1 VAL 166 HA -0.04 0.20 0.85 -0.75 4.13 4.38 1xuqA1 VAL 166 HB -0.10 0.03 0.13 -0.04 2.12 2.14 1xuqA1 VAL 166 HG13 -0.21 0.01 -0.20 -0.04 0.97 0.52 1xuqA1 VAL 166 HG23 -0.21 0.01 -0.22 -0.04 0.95 0.48 1xuqA1 TRP 167 H -0.09 0.12 0.09 -0.55 7.97 7.55 1xuqA1 TRP 167 HA -0.36 0.08 0.75 -0.75 4.62 4.34 1xuqA1 TRP 167 HB2 -1.05 0.01 0.08 -0.04 3.23 2.22 1xuqA1 TRP 167 HB3 -0.90 -0.13 0.06 -0.04 3.23 2.22 1xuqA1 TRP 167 HD1 -0.52 0.19 0.18 -0.04 7.22 7.04 1xuqA1 TRP 167 HE1 0.14 0.55 -0.06 -0.04 10.20 10.79 1xuqA1 TRP 167 HE3 0.06 -0.08 0.03 -0.04 7.59 7.55 1xuqA1 TRP 167 HZ2 0.15 -0.09 -0.22 -0.04 7.44 7.25 1xuqA1 TRP 167 HZ3 0.18 0.01 -0.01 -0.04 7.13 7.28 1xuqA1 TRP 167 HH2 0.19 0.02 -0.03 -0.04 7.19 7.32 1xuqA1 GLU 168 H -0.31 0.17 0.15 -0.55 8.60 8.07 1xuqA1 GLU 168 HA -1.25 0.19 0.35 -0.75 4.29 2.83 1xuqA1 GLU 168 HB2 -0.30 -0.03 0.13 -0.04 2.09 1.84 1xuqA1 GLU 168 HB3 -0.38 -0.03 0.01 -0.04 1.99 1.55 1xuqA1 GLU 168 HG2 -0.23 0.05 0.02 -0.04 2.34 2.14 1xuqA1 GLU 168 HG3 -0.24 0.12 0.06 -0.04 2.34 2.24 1xuqA1 HIS 169 H -0.31 0.09 -0.27 -0.55 8.41 7.37 1xuqA1 HIS 169 HA -0.18 0.03 0.40 -0.75 4.63 4.12 1xuqA1 HIS 169 HB2 -0.37 0.01 0.03 -0.04 3.26 2.90 1xuqA1 HIS 169 HB3 -0.16 0.01 0.05 -0.04 3.20 3.06 1xuqA1 HIS 169 HD2 -1.15 0.06 -0.36 -0.04 6.97 5.47 1xuqA1 HIS 169 HE1 -0.92 0.05 -0.02 -0.04 7.75 6.81 1xuqA1 ALA 170 H -0.57 0.42 -0.49 -0.55 8.40 7.21 1xuqA1 ALA 170 HA -0.32 0.03 0.43 -0.75 4.34 3.73 1xuqA1 ALA 170 HB3 -0.32 0.05 -0.00 -0.04 1.41 1.10 1xuqA1 TYR 171 H -0.51 0.28 -0.30 -0.55 8.29 7.22 1xuqA1 TYR 171 HA -0.27 0.15 0.90 -0.75 4.56 4.59 1xuqA1 TYR 171 HB2 -0.48 -0.06 0.04 -0.04 3.06 2.52 1xuqA1 TYR 171 HB3 -2.13 0.10 -0.21 -0.04 2.98 0.70 1xuqA1 TYR 171 HD2 -0.43 0.02 -0.30 -0.04 7.15 6.40 1xuqA1 TYR 171 HE2 -0.12 0.15 -0.20 -0.04 6.85 6.64 1xuqA1 TYR 172 H -0.22 0.47 0.17 -0.55 8.29 8.15 1xuqA1 TYR 172 HA -0.06 0.16 0.31 -0.75 4.56 4.21 1xuqA1 TYR 172 HB2 -0.34 0.18 0.08 -0.04 3.06 2.94 1xuqA1 TYR 172 HB3 -0.13 -0.03 0.01 -0.04 2.98 2.79 1xuqA1 TYR 172 HD2 -0.17 0.04 -0.08 -0.04 7.15 6.91 1xuqA1 TYR 172 HE2 -0.02 0.04 -0.13 -0.04 6.85 6.70 1xuqA1 LEU 173 H 0.02 0.11 -0.17 -0.55 8.37 7.79 1xuqA1 LEU 173 HA 0.02 0.10 0.31 -0.75 4.35 4.02 1xuqA1 LEU 173 HB2 0.03 -0.05 0.05 -0.04 1.64 1.63 1xuqA1 LEU 173 HB3 0.01 0.02 0.00 -0.04 1.64 1.63 1xuqA1 LEU 173 HG 0.05 0.00 0.02 -0.04 1.64 1.67 1xuqA1 LEU 173 HD13 0.05 -0.01 -0.08 -0.04 0.93 0.85 1xuqA1 LEU 173 HD23 0.05 0.01 -0.04 -0.04 0.89 0.88 1xuqA1 ASN 174 H -0.02 0.08 -0.18 -0.55 8.53 7.87 1xuqA1 ASN 174 HA -0.17 0.15 0.68 -0.75 4.76 4.67 1xuqA1 ASN 174 HB2 -0.05 -0.20 0.07 -0.04 2.88 2.66 1xuqA1 ASN 174 HB3 -0.43 0.14 0.02 -0.04 2.79 2.48 1xuqA1 ASN 174 HD21 -0.18 0.11 0.02 -0.04 7.03 6.94 1xuqA1 ASN 174 HD22 -0.53 0.13 -0.00 -0.04 7.74 7.30 1xuqA1 TYR 175 H 0.01 0.45 0.00 -0.55 8.29 8.21 1xuqA1 TYR 175 HA -0.02 0.21 0.93 -0.75 4.56 4.93 1xuqA1 TYR 175 HB2 0.06 0.11 -0.08 -0.04 3.06 3.11 1xuqA1 TYR 175 HB3 0.01 -0.05 0.01 -0.04 2.98 2.91 1xuqA1 TYR 175 HD2 0.07 -0.01 0.02 -0.04 7.15 7.19 1xuqA1 TYR 175 HE2 0.23 0.04 0.01 -0.04 6.85 7.10 1xuqA1 GLN 176 H -0.26 0.39 -0.00 -0.55 8.47 8.06 1xuqA1 GLN 176 HA -1.71 0.03 0.39 -0.75 4.36 2.32 1xuqA1 GLN 176 HB2 -0.21 0.03 0.11 -0.04 2.15 2.04 1xuqA1 GLN 176 HB3 -0.46 -0.04 0.20 -0.04 2.02 1.68 1xuqA1 GLN 176 HG2 -0.15 -0.04 0.01 -0.04 2.40 2.18 1xuqA1 GLN 176 HG3 -0.37 0.16 0.09 -0.04 2.39 2.23 1xuqA1 GLN 176 HE21 -0.11 0.07 -0.24 -0.04 6.97 6.64 1xuqA1 GLN 176 HE22 -0.13 0.19 -0.08 -0.04 7.69 7.63 1xuqA1 ASN 177 H -0.12 0.14 0.23 -0.55 8.53 8.23 1xuqA1 ASN 177 HA 0.21 0.08 0.29 -0.75 4.76 4.58 1xuqA1 ASN 177 HB2 0.08 0.02 0.16 -0.04 2.88 3.09 1xuqA1 ASN 177 HB3 0.11 -0.02 0.12 -0.04 2.79 2.97 1xuqA1 ASN 177 HD21 0.02 0.01 -0.02 -0.04 7.03 6.99 1xuqA1 ASN 177 HD22 0.03 -0.00 -0.04 -0.04 7.74 7.69 1xuqA1 ARG 178 H 0.02 0.60 -0.43 -0.55 8.46 8.10 1xuqA1 ARG 178 HA 0.00 0.07 0.33 -0.75 4.34 3.99 1xuqA1 ARG 178 HB2 0.13 0.19 0.23 -0.04 1.90 2.41 1xuqA1 ARG 178 HB3 0.06 -0.15 0.19 -0.04 1.80 1.85 1xuqA1 ARG 178 HG2 0.03 -0.02 0.02 -0.04 1.67 1.65 1xuqA1 ARG 178 HG3 0.02 -0.04 0.08 -0.04 1.67 1.69 1xuqA1 ARG 178 HD2 0.09 -0.04 0.06 -0.04 3.22 3.29 1xuqA1 ARG 178 HD3 0.04 -0.03 0.03 -0.04 3.22 3.22 1xuqA1 ARG 179 H -0.10 0.59 0.10 -0.55 8.46 8.50 1xuqA1 ARG 179 HA -0.71 0.01 0.30 -0.75 4.34 3.20 1xuqA1 ARG 179 HB2 -0.33 0.05 0.08 -0.04 1.90 1.67 1xuqA1 ARG 179 HB3 -0.18 0.06 0.08 -0.04 1.80 1.71 1xuqA1 ARG 179 HG2 -0.30 -0.12 -0.13 -0.04 1.67 1.08 1xuqA1 ARG 179 HG3 -0.92 -0.02 -0.02 -0.04 1.67 0.67 1xuqA1 ARG 179 HD2 -0.13 0.01 -0.05 -0.04 3.22 3.01 1xuqA1 ARG 179 HD3 -0.16 0.04 -0.11 -0.04 3.22 2.94 1xuqA1 PRO 180 HA -0.08 0.08 0.52 -0.51 4.44 4.46 1xuqA1 PRO 180 HB2 -0.02 0.01 -0.03 -0.04 2.28 2.19 1xuqA1 PRO 180 HB3 -0.01 0.05 0.05 -0.04 2.02 2.06 1xuqA1 PRO 180 HG2 -0.02 0.05 0.04 -0.04 2.03 2.06 1xuqA1 PRO 180 HG3 -0.04 0.09 0.05 -0.04 2.03 2.09 1xuqA1 PRO 180 HD2 -0.05 0.01 -0.02 -0.04 3.68 3.58 1xuqA1 PRO 180 HD3 -0.08 0.16 0.16 -0.04 3.65 3.86 1xuqA1 ASP 181 H -0.05 0.22 -0.30 -0.55 8.40 7.71 1xuqA1 ASP 181 HA -0.00 0.04 0.51 -0.75 4.63 4.42 1xuqA1 ASP 181 HB2 0.07 0.19 0.16 -0.04 2.71 3.09 1xuqA1 ASP 181 HB3 0.16 0.01 0.01 -0.04 2.70 2.83 1xuqA1 TYR 182 H -0.33 0.41 -0.05 -0.55 8.29 7.77 1xuqA1 TYR 182 HA -0.98 0.06 0.55 -0.75 4.56 3.43 1xuqA1 TYR 182 HB2 -0.82 -0.03 0.07 -0.04 3.06 2.24 1xuqA1 TYR 182 HB3 -0.61 0.16 0.16 -0.04 2.98 2.64 1xuqA1 TYR 182 HD2 -0.33 0.03 -0.02 -0.04 7.15 6.79 1xuqA1 TYR 182 HE2 -0.54 0.08 -0.02 -0.04 6.85 6.33 1xuqA1 ILE 183 H -0.24 0.58 -0.11 -0.55 8.25 7.93 1xuqA1 ILE 183 HA -0.52 0.02 0.44 -0.75 4.18 3.37 1xuqA1 ILE 183 HB -0.10 0.08 0.12 -0.04 1.89 1.95 1xuqA1 ILE 183 HG12 -0.28 -0.04 -0.06 -0.04 1.49 1.07 1xuqA1 ILE 183 HG13 -0.22 0.11 -0.01 -0.04 1.21 1.05 1xuqA1 ILE 183 HG23 -0.01 -0.02 -0.11 -0.04 0.93 0.75 1xuqA1 ILE 183 HD13 -0.12 0.00 -0.15 -0.04 0.88 0.56 1xuqA1 GLY 184 H -0.07 0.53 -0.16 -0.55 8.43 8.18 1xuqA1 GLY 184 HA2 0.28 -0.03 0.43 -0.51 4.01 4.18 1xuqA1 GLY 184 HA3 0.08 0.07 0.30 -0.51 4.01 3.94 1xuqA1 ALA 185 H -0.08 0.44 -0.23 -0.55 8.40 7.98 1xuqA1 ALA 185 HA 0.07 -0.01 0.35 -0.75 4.34 4.00 1xuqA1 ALA 185 HB3 0.22 0.02 0.13 -0.04 1.41 1.75 1xuqA1 PHE 186 H -0.17 0.46 -0.28 -0.55 8.34 7.80 1xuqA1 PHE 186 HA -0.40 -0.02 0.34 -0.75 4.62 3.78 1xuqA1 PHE 186 HB2 -0.40 0.01 0.10 -0.04 3.15 2.82 1xuqA1 PHE 186 HB3 -0.84 0.35 0.17 -0.04 3.06 2.70 1xuqA1 PHE 186 HD2 -0.86 0.02 -0.04 -0.04 7.28 6.36 1xuqA1 PHE 186 HE2 -0.52 0.01 -0.07 -0.04 7.38 6.76 1xuqA1 PHE 186 HZ -0.15 -0.07 -0.09 -0.04 7.32 6.96 1xuqA1 TRP 187 H -0.42 0.41 -0.26 -0.55 7.97 7.16 1xuqA1 TRP 187 HA -0.30 -0.01 0.42 -0.75 4.62 3.98 1xuqA1 TRP 187 HB2 -0.05 0.18 0.11 -0.04 3.23 3.42 1xuqA1 TRP 187 HB3 0.03 -0.06 0.09 -0.04 3.23 3.25 1xuqA1 TRP 187 HD1 -0.03 0.03 0.10 -0.04 7.22 7.28 1xuqA1 TRP 187 HE1 -0.02 -0.05 -0.12 -0.04 10.20 9.96 1xuqA1 TRP 187 HE3 0.04 0.02 -0.02 -0.04 7.59 7.59 1xuqA1 TRP 187 HZ2 -0.03 0.04 -0.02 -0.04 7.44 7.39 1xuqA1 TRP 187 HZ3 0.24 -0.03 -0.09 -0.04 7.13 7.21 1xuqA1 TRP 187 HH2 -0.71 -0.03 -0.11 -0.04 7.19 6.30 1xuqA1 ASN 188 H -0.19 0.44 -0.41 -0.55 8.53 7.81 1xuqA1 ASN 188 HA -0.11 0.00 0.58 -0.75 4.76 4.48 1xuqA1 ASN 188 HB2 -0.86 0.21 0.09 -0.04 2.88 2.28 1xuqA1 ASN 188 HB3 -0.75 -0.01 0.06 -0.04 2.79 2.04 1xuqA1 ASN 188 HD21 0.05 -0.06 -0.03 -0.04 7.03 6.95 1xuqA1 ASN 188 HD22 -0.11 0.05 0.06 -0.04 7.74 7.70 1xuqA1 VAL 189 H -0.41 0.34 -0.12 -0.55 8.24 7.50 1xuqA1 VAL 189 HA -0.26 0.28 0.93 -0.75 4.13 4.32 1xuqA1 VAL 189 HB -0.39 -0.16 0.14 -0.04 2.12 1.67 1xuqA1 VAL 189 HG13 -0.27 0.01 -0.07 -0.04 0.97 0.60 1xuqA1 VAL 189 HG23 -0.77 0.02 -0.03 -0.04 0.95 0.13 1xuqA1 VAL 190 H -0.54 0.35 0.12 -0.55 8.24 7.62 1xuqA1 VAL 190 HA -0.50 0.26 0.76 -0.75 4.13 3.90 1xuqA1 VAL 190 HB -1.65 0.05 0.09 -0.04 2.12 0.57 1xuqA1 VAL 190 HG13 -0.55 -0.01 -0.02 -0.04 0.97 0.36 1xuqA1 VAL 190 HG23 -0.79 -0.01 -0.01 -0.04 0.95 0.10 1xuqA1 ASP 191 H -0.36 0.73 0.20 -0.55 8.40 8.42 1xuqA1 ASP 191 HA -0.16 0.10 0.60 -0.75 4.63 4.42 1xuqA1 ASP 191 HB2 -0.13 0.08 -0.36 -0.04 2.71 2.27 1xuqA1 ASP 191 HB3 -0.14 0.06 -0.02 -0.04 2.70 2.56 1xuqA1 TRP 192 H 0.03 0.40 0.12 -0.55 7.97 7.97 1xuqA1 TRP 192 HA -0.04 0.08 0.38 -0.75 4.62 4.28 1xuqA1 TRP 192 HB2 -0.10 0.20 0.03 -0.04 3.23 3.32 1xuqA1 TRP 192 HB3 -0.12 -0.25 0.09 -0.04 3.23 2.92 1xuqA1 TRP 192 HD1 -0.09 0.32 -0.33 -0.04 7.22 7.08 1xuqA1 TRP 192 HE1 0.13 0.12 -0.11 -0.04 10.20 10.30 1xuqA1 TRP 192 HE3 -0.09 -0.11 -0.01 -0.04 7.59 7.34 1xuqA1 TRP 192 HZ2 0.54 0.02 -0.07 -0.04 7.44 7.89 1xuqA1 TRP 192 HZ3 -0.10 -0.02 -0.10 -0.04 7.13 6.86 1xuqA1 TRP 192 HH2 0.16 -0.01 -0.09 -0.04 7.19 7.21 1xuqA1 ASN 193 H 0.07 0.19 -0.14 -0.55 8.53 8.11 1xuqA1 ASN 193 HA 0.07 0.04 0.53 -0.75 4.76 4.65 1xuqA1 ASN 193 HB2 0.02 0.02 0.06 -0.04 2.88 2.95 1xuqA1 ASN 193 HB3 0.03 0.04 -0.03 -0.04 2.79 2.79 1xuqA1 ASN 193 HD21 0.02 0.02 0.01 -0.04 7.03 7.04 1xuqA1 ASN 193 HD22 0.02 0.03 0.01 -0.04 7.74 7.75 1xuqA1 ALA 194 H -0.00 0.13 -0.24 -0.55 8.40 7.74 1xuqA1 ALA 194 HA 0.02 0.04 0.44 -0.75 4.34 4.08 1xuqA1 ALA 194 HB3 -0.05 0.07 0.15 -0.04 1.41 1.54 1xuqA1 ALA 195 H -0.00 0.36 -0.13 -0.55 8.40 8.08 1xuqA1 ALA 195 HA 0.08 0.23 0.40 -0.75 4.34 4.30 1xuqA1 ALA 195 HB3 0.08 -0.00 0.03 -0.04 1.41 1.48 1xuqA1 GLU 196 H 0.13 0.49 -0.27 -0.55 8.60 8.41 1xuqA1 GLU 196 HA 0.16 -0.08 0.49 -0.75 4.29 4.10 1xuqA1 GLU 196 HB2 0.09 0.02 0.12 -0.04 2.09 2.28 1xuqA1 GLU 196 HB3 0.09 0.24 0.20 -0.04 1.99 2.48 1xuqA1 GLU 196 HG2 0.06 -0.03 -0.02 -0.04 2.34 2.30 1xuqA1 GLU 196 HG3 0.09 0.08 -0.20 -0.04 2.34 2.26 1xuqA1 LYS 197 H 0.08 0.47 -0.19 -0.55 8.42 8.23 1xuqA1 LYS 197 HA 0.07 -0.04 0.43 -0.75 4.32 4.03 1xuqA1 LYS 197 HB2 0.05 -0.00 0.14 -0.04 1.87 2.01 1xuqA1 LYS 197 HB3 0.05 0.21 0.16 -0.04 1.79 2.17 1xuqA1 LYS 197 HG2 0.05 0.01 -0.09 -0.04 1.46 1.39 1xuqA1 LYS 197 HG3 0.04 -0.06 0.06 -0.04 1.46 1.45 1xuqA1 LYS 197 HD2 0.03 -0.03 0.01 -0.04 1.69 1.67 1xuqA1 LYS 197 HD3 0.03 0.05 0.01 -0.04 1.68 1.73 1xuqA1 LYS 197 HE2 0.03 -0.03 -0.00 -0.04 2.99 2.94 1xuqA1 LYS 197 HE3 0.02 -0.02 -0.00 -0.04 2.99 2.95 1xuqA1 ARG 198 H 0.12 0.45 -0.14 -0.55 8.46 8.33 1xuqA1 ARG 198 HA 0.10 0.02 0.48 -0.75 4.34 4.19 1xuqA1 ARG 198 HB2 0.19 0.09 0.21 -0.04 1.90 2.35 1xuqA1 ARG 198 HB3 0.22 0.10 0.11 -0.04 1.80 2.17 1xuqA1 ARG 198 HG2 0.12 -0.08 0.01 -0.04 1.67 1.68 1xuqA1 ARG 198 HG3 0.08 0.14 0.07 -0.04 1.67 1.92 1xuqA1 ARG 198 HD2 0.11 0.09 -0.03 -0.04 3.22 3.35 1xuqA1 ARG 198 HD3 0.46 0.07 -0.01 -0.04 3.22 3.71 1xuqA1 TYR 199 H 0.25 0.50 -0.18 -0.55 8.29 8.31 1xuqA1 TYR 199 HA 0.08 0.02 0.45 -0.75 4.56 4.35 1xuqA1 TYR 199 HB2 0.10 0.03 0.08 -0.04 3.06 3.23 1xuqA1 TYR 199 HB3 0.07 0.08 0.19 -0.04 2.98 3.28 1xuqA1 TYR 199 HD2 0.06 -0.02 -0.11 -0.04 7.15 7.04 1xuqA1 TYR 199 HE2 0.04 -0.02 -0.17 -0.04 6.85 6.66 1xuqA1 GLN 200 H 0.15 0.59 -0.00 -0.55 8.47 8.66 1xuqA1 GLN 200 HA -0.09 -0.01 0.51 -0.75 4.36 4.01 1xuqA1 GLN 200 HB2 0.05 0.14 0.16 -0.04 2.15 2.45 1xuqA1 GLN 200 HB3 0.02 -0.03 0.03 -0.04 2.02 1.99 1xuqA1 GLN 200 HG2 0.14 0.13 0.07 -0.04 2.40 2.70 1xuqA1 GLN 200 HG3 0.07 -0.06 -0.00 -0.04 2.39 2.36 1xuqA1 GLN 200 HE21 0.09 -0.01 0.04 -0.04 6.97 7.05 1xuqA1 GLN 200 HE22 0.11 -0.14 0.06 -0.04 7.69 7.68 1xuqA1 GLU 201 H 0.02 0.39 -0.34 -0.55 8.60 8.12 1xuqA1 GLU 201 HA -0.01 0.08 0.53 -0.75 4.29 4.13 1xuqA1 GLU 201 HB2 0.04 0.08 0.07 -0.04 2.09 2.23 1xuqA1 GLU 201 HB3 0.01 -0.06 0.07 -0.04 1.99 1.97 1xuqA1 GLU 201 HG2 0.01 -0.06 -0.01 -0.04 2.34 2.24 1xuqA1 GLU 201 HG3 0.02 -0.02 -0.03 -0.04 2.34 2.27 1xuqA1 ALA 202 H -0.05 0.24 -0.52 -0.55 8.40 7.52 1xuqA1 ALA 202 HA -0.02 0.09 0.43 -0.75 4.34 4.09 1xuqA1 ALA 202 HB3 -0.01 0.02 0.06 -0.04 1.41 1.43