============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 37 rings ring int. center anis. iso. HIS 1 0.900 63.172 -11.235 -17.852 -99.200 -91.000 TYR 19 0.840 61.857 6.325 5.467 -99.200 -91.000 HIS 27 0.900 61.561 18.641 -10.174 -99.200 -91.000 HIS 29 0.900 59.664 13.977 -1.848 -99.200 -91.000 HIS 32 0.900 60.701 7.205 -2.309 -99.200 -91.000 TRP 33 1.040 55.179 8.703 -5.520 -99.200 -91.000 TRP6 33 1.020 54.102 6.819 -4.576 -99.200 -91.000 HIS 44 0.900 52.965 -8.272 -13.435 -99.200 -91.000 HIS 53 0.900 59.222 -17.852 -0.640 -99.200 -91.000 HIS 70 0.900 45.933 2.327 -12.015 -99.200 -91.000 HIS 78 0.900 47.009 12.934 -10.298 -99.200 -91.000 TYR 87 0.840 50.296 27.060 -6.650 -99.200 -91.000 TRP 92 1.040 55.532 20.575 -2.957 -99.200 -91.000 TRP6 92 1.020 53.252 20.224 -2.425 -99.200 -91.000 TYR 99 0.840 47.122 5.662 -3.462 -99.200 -91.000 TRP 102 1.040 45.963 11.145 -4.866 -99.200 -91.000 TRP6 102 1.020 46.218 13.313 -5.782 -99.200 -91.000 PHE 110 1.000 49.694 16.373 -5.021 -99.200 -91.000 PHE 121 1.000 31.025 14.244 17.626 -99.200 -91.000 TYR 131 0.840 36.644 15.065 12.978 -99.200 -91.000 TRP 134 1.040 44.491 18.855 5.182 -99.200 -91.000 TRP6 134 1.020 46.509 17.803 5.834 -99.200 -91.000 HIS 136 0.900 49.531 27.146 2.849 -99.200 -91.000 TYR 138 0.840 49.439 23.421 -2.630 -99.200 -91.000 TRP 145 1.040 48.284 21.101 -10.273 -99.200 -91.000 TRP6 145 1.020 47.510 19.491 -8.728 -99.200 -91.000 TYR 158 0.840 34.319 26.623 5.206 -99.200 -91.000 TYR 159 0.840 38.159 22.558 -1.172 -99.200 -91.000 PHE 164 1.000 31.027 27.280 -7.006 -99.200 -91.000 TYR 167 0.840 30.978 22.923 4.870 -99.200 -91.000 TYR 168 0.840 38.990 19.683 4.390 -99.200 -91.000 PHE 171 1.000 32.884 19.877 12.473 -99.200 -91.000 TYR 178 0.840 32.859 8.605 15.414 -99.200 -91.000 HIS 183 0.900 21.593 19.843 21.172 -99.200 -91.000 TRP 184 1.040 28.797 19.880 16.186 -99.200 -91.000 TRP6 184 1.020 27.026 19.029 14.869 -99.200 -91.000 TYR 188 0.840 38.688 26.888 14.365 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r6nA1 HIS 1 HA 0.01 -0.13 0.21 -0.75 4.63 3.96 1r6nA1 HIS 1 HB2 0.01 0.06 -0.01 -0.04 3.26 3.28 1r6nA1 HIS 1 HB3 0.01 -0.14 -0.01 -0.04 3.20 3.02 1r6nA1 HIS 1 HD2 0.01 0.04 0.01 -0.04 6.97 6.98 1r6nA1 HIS 1 HE1 0.01 0.02 -0.00 -0.04 7.75 7.73 1r6nA1 GLU 2 H 0.09 -0.15 0.16 -0.55 8.60 8.15 1r6nA1 GLU 2 HA 0.04 0.20 0.62 -0.75 4.29 4.40 1r6nA1 GLU 2 HB2 0.02 -0.07 -0.01 -0.04 2.09 1.99 1r6nA1 GLU 2 HB3 0.02 -0.01 0.01 -0.04 1.99 1.96 1r6nA1 GLU 2 HG2 0.02 -0.00 0.12 -0.04 2.34 2.44 1r6nA1 GLU 2 HG3 0.02 0.37 -0.39 -0.04 2.34 2.29 1r6nA1 ALA 3 H 0.04 0.17 0.17 -0.55 8.40 8.24 1r6nA1 ALA 3 HA 0.02 0.14 0.62 -0.75 4.34 4.37 1r6nA1 ALA 3 HB3 0.02 0.05 0.13 -0.04 1.41 1.57 1r6nA1 ILE 4 H 0.05 0.08 -0.77 -0.55 8.25 7.06 1r6nA1 ILE 4 HA 0.02 0.10 0.33 -0.75 4.18 3.88 1r6nA1 ILE 4 HB 0.04 -0.01 -0.02 -0.04 1.89 1.86 1r6nA1 ILE 4 HG12 -0.04 0.08 -0.04 -0.04 1.49 1.45 1r6nA1 ILE 4 HG13 -0.01 -0.02 -0.08 -0.04 1.21 1.05 1r6nA1 ILE 4 HG23 0.01 0.05 -0.12 -0.04 0.93 0.84 1r6nA1 ILE 4 HD13 -0.07 0.01 0.03 -0.04 0.88 0.81 1r6nA1 ALA 5 H 0.02 0.24 -0.18 -0.55 8.40 7.93 1r6nA1 ALA 5 HA 0.01 0.12 0.47 -0.75 4.34 4.18 1r6nA1 ALA 5 HB3 0.01 0.04 0.05 -0.04 1.41 1.47 1r6nA1 LYS 6 H 0.01 0.11 -0.15 -0.55 8.42 7.85 1r6nA1 LYS 6 HA 0.01 0.07 0.41 -0.75 4.32 4.06 1r6nA1 LYS 6 HB2 0.01 -0.05 0.16 -0.04 1.87 1.94 1r6nA1 LYS 6 HB3 0.01 0.08 -0.00 -0.04 1.79 1.83 1r6nA1 LYS 6 HG2 0.00 0.01 0.06 -0.04 1.46 1.50 1r6nA1 LYS 6 HG3 0.01 -0.00 0.05 -0.04 1.46 1.47 1r6nA1 LYS 6 HD2 0.01 -0.02 0.03 -0.04 1.69 1.67 1r6nA1 LYS 6 HD3 0.01 0.01 0.01 -0.04 1.68 1.67 1r6nA1 LYS 6 HE2 0.00 0.02 0.01 -0.04 2.99 2.97 1r6nA1 LYS 6 HE3 0.00 0.01 0.01 -0.04 2.99 2.97 1r6nA1 ARG 7 H 0.01 0.45 -0.35 -0.55 8.46 8.02 1r6nA1 ARG 7 HA 0.01 0.07 0.53 -0.75 4.34 4.19 1r6nA1 ARG 7 HB2 0.02 0.17 0.13 -0.04 1.90 2.18 1r6nA1 ARG 7 HB3 0.01 0.01 -0.05 -0.04 1.80 1.73 1r6nA1 ARG 7 HG2 0.02 -0.02 -0.02 -0.04 1.67 1.61 1r6nA1 ARG 7 HG3 0.01 -0.01 0.03 -0.04 1.67 1.66 1r6nA1 ARG 7 HD2 0.02 0.03 -0.03 -0.04 3.22 3.19 1r6nA1 ARG 7 HD3 0.01 -0.00 -0.03 -0.04 3.22 3.16 1r6nA1 LEU 8 H 0.01 0.37 -0.13 -0.55 8.37 8.07 1r6nA1 LEU 8 HA 0.00 0.05 0.56 -0.75 4.35 4.21 1r6nA1 LEU 8 HB2 0.00 0.08 0.11 -0.04 1.64 1.80 1r6nA1 LEU 8 HB3 0.01 0.05 0.17 -0.04 1.64 1.82 1r6nA1 LEU 8 HG 0.00 -0.06 -0.13 -0.04 1.64 1.41 1r6nA1 LEU 8 HD13 0.01 -0.02 0.05 -0.04 0.93 0.93 1r6nA1 LEU 8 HD23 0.01 0.01 -0.07 -0.04 0.89 0.79 1r6nA1 ASP 9 H 0.00 0.60 -0.06 -0.55 8.40 8.40 1r6nA1 ASP 9 HA 0.00 0.06 0.49 -0.75 4.63 4.43 1r6nA1 ASP 9 HB2 0.00 0.03 0.10 -0.04 2.71 2.80 1r6nA1 ASP 9 HB3 0.00 0.08 0.09 -0.04 2.70 2.83 1r6nA1 ALA 10 H 0.00 0.27 -0.44 -0.55 8.40 7.68 1r6nA1 ALA 10 HA -0.01 0.07 0.49 -0.75 4.34 4.14 1r6nA1 ALA 10 HB3 -0.00 0.06 0.10 -0.04 1.41 1.52 1r6nA1 CYS 11 H -0.00 0.29 -0.31 -0.55 8.50 7.92 1r6nA1 CYS 11 HA -0.01 0.07 0.53 -0.75 4.58 4.41 1r6nA1 CYS 11 HB2 -0.00 0.10 0.15 -0.04 2.97 3.17 1r6nA1 CYS 11 HB3 -0.00 0.10 0.24 -0.04 2.97 3.27 1r6nA1 GLN 12 H -0.01 0.66 0.04 -0.55 8.47 8.61 1r6nA1 GLN 12 HA -0.01 0.02 0.46 -0.75 4.36 4.07 1r6nA1 GLN 12 HB2 -0.00 0.07 0.13 -0.04 2.15 2.30 1r6nA1 GLN 12 HB3 -0.01 -0.02 0.07 -0.04 2.02 2.02 1r6nA1 GLN 12 HG2 -0.00 -0.05 0.05 -0.04 2.40 2.36 1r6nA1 GLN 12 HG3 -0.00 0.16 0.15 -0.04 2.39 2.65 1r6nA1 GLN 12 HE21 0.00 0.01 -0.03 -0.04 6.97 6.91 1r6nA1 GLN 12 HE22 0.00 0.01 -0.03 -0.04 7.69 7.63 1r6nA1 ASP 13 H -0.01 0.39 -0.43 -0.55 8.40 7.80 1r6nA1 ASP 13 HA -0.01 0.03 0.48 -0.75 4.63 4.38 1r6nA1 ASP 13 HB2 -0.01 0.14 0.17 -0.04 2.71 2.98 1r6nA1 ASP 13 HB3 -0.01 0.08 0.14 -0.04 2.70 2.86 1r6nA1 GLN 14 H -0.03 0.35 -0.38 -0.55 8.47 7.87 1r6nA1 GLN 14 HA -0.04 0.01 0.44 -0.75 4.36 4.02 1r6nA1 GLN 14 HB2 -0.03 0.12 0.20 -0.04 2.15 2.40 1r6nA1 GLN 14 HB3 -0.04 0.19 0.24 -0.04 2.02 2.36 1r6nA1 GLN 14 HG2 -0.04 -0.01 0.02 -0.04 2.40 2.32 1r6nA1 GLN 14 HG3 -0.08 -0.04 -0.14 -0.04 2.39 2.09 1r6nA1 GLN 14 HE21 -0.05 0.01 0.00 -0.04 6.97 6.88 1r6nA1 GLN 14 HE22 -0.09 -0.03 -0.00 -0.04 7.69 7.53 1r6nA1 LEU 15 H -0.05 0.50 -0.09 -0.55 8.37 8.18 1r6nA1 LEU 15 HA -0.23 0.02 0.46 -0.75 4.35 3.84 1r6nA1 LEU 15 HB2 -0.03 0.10 0.18 -0.04 1.64 1.86 1r6nA1 LEU 15 HB3 -0.00 -0.03 0.00 -0.04 1.64 1.56 1r6nA1 LEU 15 HG -0.04 0.11 0.00 -0.04 1.64 1.67 1r6nA1 LEU 15 HD13 -0.00 -0.01 -0.07 -0.04 0.93 0.81 1r6nA1 LEU 15 HD23 -0.00 -0.03 -0.06 -0.04 0.89 0.76 1r6nA1 LEU 16 H -0.02 0.53 -0.21 -0.55 8.37 8.12 1r6nA1 LEU 16 HA 0.06 -0.01 0.39 -0.75 4.35 4.04 1r6nA1 LEU 16 HB2 0.00 0.05 0.16 -0.04 1.64 1.80 1r6nA1 LEU 16 HB3 0.00 0.18 0.16 -0.04 1.64 1.95 1r6nA1 LEU 16 HG 0.05 -0.01 -0.11 -0.04 1.64 1.52 1r6nA1 LEU 16 HD13 0.06 -0.02 0.06 -0.04 0.93 0.99 1r6nA1 LEU 16 HD23 0.01 -0.00 0.01 -0.04 0.89 0.87 1r6nA1 GLU 17 H -0.03 0.43 -0.29 -0.55 8.60 8.16 1r6nA1 GLU 17 HA -0.01 -0.00 0.40 -0.75 4.29 3.92 1r6nA1 GLU 17 HB2 -0.03 0.11 0.18 -0.04 2.09 2.31 1r6nA1 GLU 17 HB3 -0.06 0.15 0.15 -0.04 1.99 2.19 1r6nA1 GLU 17 HG2 -0.03 -0.02 0.01 -0.04 2.34 2.25 1r6nA1 GLU 17 HG3 -0.04 -0.04 -0.04 -0.04 2.34 2.18 1r6nA1 LEU 18 H -0.14 0.55 -0.12 -0.55 8.37 8.11 1r6nA1 LEU 18 HA -0.11 -0.02 0.45 -0.75 4.35 3.92 1r6nA1 LEU 18 HB2 -0.76 0.11 0.19 -0.04 1.64 1.14 1r6nA1 LEU 18 HB3 -0.49 -0.08 0.03 -0.04 1.64 1.05 1r6nA1 LEU 18 HG -0.20 0.21 0.07 -0.04 1.64 1.68 1r6nA1 LEU 18 HD13 -0.30 -0.03 -0.06 -0.04 0.93 0.50 1r6nA1 LEU 18 HD23 -0.11 -0.02 -0.00 -0.04 0.89 0.72 1r6nA1 TYR 19 H 0.05 0.61 -0.11 -0.55 8.29 8.28 1r6nA1 TYR 19 HA 0.11 -0.04 0.46 -0.75 4.56 4.34 1r6nA1 TYR 19 HB2 0.07 -0.03 0.10 -0.04 3.06 3.16 1r6nA1 TYR 19 HB3 0.00 0.14 0.20 -0.04 2.98 3.28 1r6nA1 TYR 19 HD2 0.03 0.01 -0.03 -0.04 7.15 7.11 1r6nA1 TYR 19 HE2 0.02 -0.02 -0.03 -0.04 6.85 6.77 1r6nA1 GLU 20 H 0.06 0.62 -0.07 -0.55 8.60 8.66 1r6nA1 GLU 20 HA -0.19 -0.01 0.38 -0.75 4.29 3.73 1r6nA1 GLU 20 HB2 -0.01 0.12 0.14 -0.04 2.09 2.30 1r6nA1 GLU 20 HB3 -0.02 -0.05 -0.01 -0.04 1.99 1.87 1r6nA1 GLU 20 HG2 0.06 -0.06 0.03 -0.04 2.34 2.33 1r6nA1 GLU 20 HG3 0.14 0.07 0.08 -0.04 2.34 2.59 1r6nA1 GLU 21 H -0.06 0.37 -0.36 -0.55 8.60 8.01 1r6nA1 GLU 21 HA -0.05 0.00 0.35 -0.75 4.29 3.84 1r6nA1 GLU 21 HB2 -0.05 0.07 0.14 -0.04 2.09 2.22 1r6nA1 GLU 21 HB3 -0.04 0.18 0.15 -0.04 1.99 2.24 1r6nA1 GLU 21 HG2 -0.03 -0.07 -0.21 -0.04 2.34 1.98 1r6nA1 GLU 21 HG3 -0.04 -0.00 0.03 -0.04 2.34 2.29 1r6nA1 ASN 22 H -0.11 0.35 -0.31 -0.55 8.53 7.91 1r6nA1 ASN 22 HA -0.05 -0.06 0.34 -0.75 4.76 4.23 1r6nA1 ASN 22 HB2 -0.14 0.09 -0.05 -0.04 2.88 2.75 1r6nA1 ASN 22 HB3 -0.06 0.15 -0.01 -0.04 2.79 2.83 1r6nA1 ASN 22 HD21 -0.02 -0.07 0.05 -0.04 7.03 6.95 1r6nA1 ASN 22 HD22 -0.03 0.05 0.08 -0.04 7.74 7.81 1r6nA1 SER 23 H 0.04 0.05 -0.13 -0.55 8.46 7.87 1r6nA1 SER 23 HA -0.00 0.18 0.53 -0.75 4.49 4.45 1r6nA1 SER 23 HB2 -0.05 0.09 0.04 -0.04 3.95 3.98 1r6nA1 SER 23 HB3 -0.07 0.02 0.06 -0.04 3.93 3.90 1r6nA1 ILE 24 H 0.01 0.14 0.15 -0.55 8.25 8.00 1r6nA1 ILE 24 HA 0.17 0.39 0.77 -0.75 4.18 4.76 1r6nA1 ILE 24 HB 0.03 -0.10 0.11 -0.04 1.89 1.88 1r6nA1 ILE 24 HG12 0.01 -0.00 0.04 -0.04 1.49 1.49 1r6nA1 ILE 24 HG13 0.02 0.02 -0.19 -0.04 1.21 1.02 1r6nA1 ILE 24 HG23 0.03 0.02 -0.13 -0.04 0.93 0.81 1r6nA1 ILE 24 HD13 -0.00 0.01 0.02 -0.04 0.88 0.86 1r6nA1 ASP 25 H -0.09 0.03 -0.07 -0.55 8.40 7.72 1r6nA1 ASP 25 HA 0.03 0.28 0.87 -0.75 4.63 5.05 1r6nA1 ASP 25 HB2 -0.01 0.08 0.08 -0.04 2.71 2.82 1r6nA1 ASP 25 HB3 -0.09 -0.06 0.20 -0.04 2.70 2.70 1r6nA1 ILE 26 H 0.04 0.43 0.19 -0.55 8.25 8.36 1r6nA1 ILE 26 HA 0.07 0.06 0.24 -0.75 4.18 3.80 1r6nA1 ILE 26 HB -0.22 0.16 0.12 -0.04 1.89 1.91 1r6nA1 ILE 26 HG12 -0.43 -0.07 -0.11 -0.04 1.49 0.84 1r6nA1 ILE 26 HG13 -0.45 -0.04 0.01 -0.04 1.21 0.69 1r6nA1 ILE 26 HG23 -0.53 0.00 0.01 -0.04 0.93 0.37 1r6nA1 ILE 26 HD13 -1.05 0.02 -0.07 -0.04 0.88 -0.26 1r6nA1 HIS 27 H -0.13 0.11 -0.37 -0.55 8.41 7.48 1r6nA1 HIS 27 HA -0.06 0.10 0.45 -0.75 4.63 4.37 1r6nA1 HIS 27 HB2 -0.06 -0.01 0.03 -0.04 3.26 3.18 1r6nA1 HIS 27 HB3 -0.05 0.02 0.02 -0.04 3.20 3.15 1r6nA1 HIS 27 HD2 -0.03 -0.00 0.02 -0.04 6.97 6.91 1r6nA1 HIS 27 HE1 -0.05 0.06 -0.03 -0.04 7.75 7.69 1r6nA1 LYS 28 H -0.12 0.39 -0.12 -0.55 8.42 8.01 1r6nA1 LYS 28 HA -0.04 0.07 0.52 -0.75 4.32 4.12 1r6nA1 LYS 28 HB2 -0.31 0.12 0.14 -0.04 1.87 1.78 1r6nA1 LYS 28 HB3 -0.14 0.02 -0.00 -0.04 1.79 1.62 1r6nA1 LYS 28 HG2 -0.06 -0.04 0.03 -0.04 1.46 1.35 1r6nA1 LYS 28 HG3 -0.09 -0.00 0.05 -0.04 1.46 1.38 1r6nA1 LYS 28 HD2 -0.06 0.02 0.03 -0.04 1.69 1.64 1r6nA1 LYS 28 HD3 -0.04 -0.01 0.04 -0.04 1.68 1.63 1r6nA1 LYS 28 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.90 1r6nA1 LYS 28 HE3 -0.04 0.02 0.01 -0.04 2.99 2.93 1r6nA1 HIS 29 H -0.27 0.35 -0.26 -0.55 8.41 7.70 1r6nA1 HIS 29 HA 0.03 0.03 0.43 -0.75 4.63 4.37 1r6nA1 HIS 29 HB2 -0.03 0.18 0.04 -0.04 3.26 3.42 1r6nA1 HIS 29 HB3 0.05 0.03 -0.03 -0.04 3.20 3.20 1r6nA1 HIS 29 HD2 0.05 -0.03 -0.39 -0.04 6.97 6.56 1r6nA1 HIS 29 HE1 0.03 -0.06 -0.06 -0.04 7.75 7.62 1r6nA1 ILE 30 H 0.05 0.40 -0.20 -0.55 8.25 7.95 1r6nA1 ILE 30 HA 0.19 0.06 0.47 -0.75 4.18 4.14 1r6nA1 ILE 30 HB 0.04 0.10 0.15 -0.04 1.89 2.14 1r6nA1 ILE 30 HG12 -0.06 -0.02 -0.01 -0.04 1.49 1.36 1r6nA1 ILE 30 HG13 -0.08 0.21 0.03 -0.04 1.21 1.32 1r6nA1 ILE 30 HG23 0.04 -0.01 -0.06 -0.04 0.93 0.86 1r6nA1 ILE 30 HD13 -0.15 -0.00 -0.19 -0.04 0.88 0.49 1r6nA1 MET 31 H 0.06 0.42 -0.23 -0.55 8.47 8.17 1r6nA1 MET 31 HA 0.05 0.01 0.41 -0.75 4.52 4.24 1r6nA1 MET 31 HB2 0.02 0.06 0.15 -0.04 2.15 2.33 1r6nA1 MET 31 HB3 0.01 0.14 0.16 -0.04 2.03 2.30 1r6nA1 MET 31 HG2 -0.01 -0.00 0.01 -0.04 2.63 2.59 1r6nA1 MET 31 HG3 -0.01 -0.02 -0.09 -0.04 2.56 2.40 1r6nA1 MET 31 HE3 0.00 0.01 0.00 -0.04 2.10 2.07 1r6nA1 HIS 32 H 0.12 0.38 -0.38 -0.55 8.41 7.99 1r6nA1 HIS 32 HA -0.09 -0.01 0.45 -0.75 4.63 4.23 1r6nA1 HIS 32 HB2 -0.06 0.12 0.13 -0.04 3.26 3.42 1r6nA1 HIS 32 HB3 -0.24 0.16 0.16 -0.04 3.20 3.23 1r6nA1 HIS 32 HD2 -0.27 -0.10 0.03 -0.04 6.97 6.59 1r6nA1 HIS 32 HE1 0.02 -0.00 -0.10 -0.04 7.75 7.63 1r6nA1 TRP 33 H 0.11 0.58 -0.11 -0.55 7.97 8.00 1r6nA1 TRP 33 HA 0.01 -0.02 0.52 -0.75 4.62 4.37 1r6nA1 TRP 33 HB2 -0.03 0.13 0.21 -0.04 3.23 3.50 1r6nA1 TRP 33 HB3 -0.05 0.04 0.11 -0.04 3.23 3.29 1r6nA1 TRP 33 HD1 -0.07 0.05 -0.10 -0.04 7.22 7.07 1r6nA1 TRP 33 HE1 -0.10 0.45 0.09 -0.04 10.20 10.60 1r6nA1 TRP 33 HE3 -0.06 -0.07 0.14 -0.04 7.59 7.57 1r6nA1 TRP 33 HZ2 -0.01 -0.15 0.14 -0.04 7.44 7.37 1r6nA1 TRP 33 HZ3 -0.08 -0.01 -0.01 -0.04 7.13 6.99 1r6nA1 TRP 33 HH2 -0.00 -0.10 0.04 -0.04 7.19 7.09 1r6nA1 LYS 34 H 0.16 0.47 -0.25 -0.55 8.42 8.25 1r6nA1 LYS 34 HA 0.10 0.03 0.46 -0.75 4.32 4.15 1r6nA1 LYS 34 HB2 0.06 0.15 0.19 -0.04 1.87 2.22 1r6nA1 LYS 34 HB3 0.04 -0.06 0.02 -0.04 1.79 1.75 1r6nA1 LYS 34 HG2 0.05 -0.04 0.02 -0.04 1.46 1.45 1r6nA1 LYS 34 HG3 0.08 0.17 0.04 -0.04 1.46 1.71 1r6nA1 LYS 34 HD2 0.04 -0.02 -0.04 -0.04 1.69 1.63 1r6nA1 LYS 34 HD3 0.03 -0.03 -0.01 -0.04 1.68 1.62 1r6nA1 LYS 34 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.93 1r6nA1 LYS 34 HE3 0.03 0.02 -0.08 -0.04 2.99 2.92 1r6nA1 CYS 35 H 0.06 0.54 -0.17 -0.55 8.50 8.38 1r6nA1 CYS 35 HA 0.02 -0.02 0.48 -0.75 4.58 4.31 1r6nA1 CYS 35 HB2 0.00 0.18 0.14 -0.04 2.97 3.25 1r6nA1 CYS 35 HB3 -0.02 -0.07 0.06 -0.04 2.97 2.90 1r6nA1 ILE 36 H 0.08 0.43 -0.28 -0.55 8.25 7.92 1r6nA1 ILE 36 HA 0.03 0.00 0.47 -0.75 4.18 3.93 1r6nA1 ILE 36 HB 0.23 0.20 0.19 -0.04 1.89 2.47 1r6nA1 ILE 36 HG12 -0.12 0.19 0.06 -0.04 1.49 1.59 1r6nA1 ILE 36 HG13 -0.55 -0.03 0.02 -0.04 1.21 0.61 1r6nA1 ILE 36 HG23 0.18 -0.02 -0.12 -0.04 0.93 0.92 1r6nA1 ILE 36 HD13 -0.07 -0.02 0.01 -0.04 0.88 0.76 1r6nA1 ARG 37 H 0.11 0.45 -0.26 -0.55 8.46 8.21 1r6nA1 ARG 37 HA 0.06 -0.01 0.42 -0.75 4.34 4.06 1r6nA1 ARG 37 HB2 0.05 0.26 0.21 -0.04 1.90 2.38 1r6nA1 ARG 37 HB3 0.03 -0.06 0.02 -0.04 1.80 1.74 1r6nA1 ARG 37 HG2 0.04 0.03 0.06 -0.04 1.67 1.76 1r6nA1 ARG 37 HG3 0.12 0.16 0.04 -0.04 1.67 1.95 1r6nA1 ARG 37 HD2 0.01 -0.03 -0.15 -0.04 3.22 3.01 1r6nA1 ARG 37 HD3 0.05 -0.01 -0.03 -0.04 3.22 3.20 1r6nA1 LEU 38 H 0.04 0.47 -0.09 -0.55 8.37 8.24 1r6nA1 LEU 38 HA 0.01 0.02 0.41 -0.75 4.35 4.03 1r6nA1 LEU 38 HB2 0.02 0.04 0.12 -0.04 1.64 1.77 1r6nA1 LEU 38 HB3 0.02 0.10 0.21 -0.04 1.64 1.92 1r6nA1 LEU 38 HG 0.01 -0.02 -0.24 -0.04 1.64 1.34 1r6nA1 LEU 38 HD13 0.01 -0.02 0.03 -0.04 0.93 0.91 1r6nA1 LEU 38 HD23 0.00 0.00 0.00 -0.04 0.89 0.86 1r6nA1 GLU 39 H 0.02 0.67 -0.12 -0.55 8.60 8.63 1r6nA1 GLU 39 HA 0.01 -0.03 0.39 -0.75 4.29 3.91 1r6nA1 GLU 39 HB2 0.01 0.03 0.11 -0.04 2.09 2.20 1r6nA1 GLU 39 HB3 0.02 0.14 0.18 -0.04 1.99 2.29 1r6nA1 GLU 39 HG2 0.02 -0.05 -0.20 -0.04 2.34 2.06 1r6nA1 GLU 39 HG3 0.01 -0.04 0.03 -0.04 2.34 2.30 1r6nA1 SER 40 H 0.03 0.59 -0.16 -0.55 8.46 8.37 1r6nA1 SER 40 HA 0.04 -0.03 0.46 -0.75 4.49 4.21 1r6nA1 SER 40 HB2 0.05 0.01 0.16 -0.04 3.95 4.13 1r6nA1 SER 40 HB3 0.05 -0.02 0.12 -0.04 3.93 4.04 1r6nA1 VAL 41 H 0.02 0.58 -0.23 -0.55 8.24 8.06 1r6nA1 VAL 41 HA -0.01 0.02 0.52 -0.75 4.13 3.91 1r6nA1 VAL 41 HB 0.00 0.14 0.22 -0.04 2.12 2.43 1r6nA1 VAL 41 HG13 -0.02 -0.03 -0.11 -0.04 0.97 0.78 1r6nA1 VAL 41 HG23 -0.02 0.04 0.02 -0.04 0.95 0.95 1r6nA1 LEU 42 H 0.01 0.59 -0.08 -0.55 8.37 8.34 1r6nA1 LEU 42 HA -0.02 0.02 0.48 -0.75 4.35 4.07 1r6nA1 LEU 42 HB2 0.00 0.16 0.17 -0.04 1.64 1.93 1r6nA1 LEU 42 HB3 -0.01 -0.07 0.01 -0.04 1.64 1.53 1r6nA1 LEU 42 HG 0.00 0.18 0.04 -0.04 1.64 1.81 1r6nA1 LEU 42 HD13 0.00 -0.02 -0.14 -0.04 0.93 0.74 1r6nA1 LEU 42 HD23 -0.01 -0.02 -0.02 -0.04 0.89 0.79 1r6nA1 LEU 43 H 0.03 0.61 0.02 -0.55 8.37 8.48 1r6nA1 LEU 43 HA -0.00 0.03 0.47 -0.75 4.35 4.09 1r6nA1 LEU 43 HB2 0.03 0.01 0.13 -0.04 1.64 1.77 1r6nA1 LEU 43 HB3 0.01 0.02 -0.00 -0.04 1.64 1.62 1r6nA1 LEU 43 HG 0.01 0.08 0.04 -0.04 1.64 1.72 1r6nA1 LEU 43 HD13 0.01 -0.01 -0.06 -0.04 0.93 0.83 1r6nA1 LEU 43 HD23 0.00 -0.01 -0.06 -0.04 0.89 0.78 1r6nA1 HIS 44 H 0.11 0.52 -0.27 -0.55 8.41 8.24 1r6nA1 HIS 44 HA -0.02 0.01 0.38 -0.75 4.63 4.24 1r6nA1 HIS 44 HB2 -0.01 0.08 0.15 -0.04 3.26 3.44 1r6nA1 HIS 44 HB3 -0.02 0.13 0.16 -0.04 3.20 3.43 1r6nA1 HIS 44 HD2 -0.00 0.02 0.04 -0.04 6.97 6.98 1r6nA1 HIS 44 HE1 -0.01 -0.00 -0.03 -0.04 7.75 7.67 1r6nA1 LYS 45 H 0.07 0.43 -0.29 -0.55 8.42 8.08 1r6nA1 LYS 45 HA 0.03 0.03 0.45 -0.75 4.32 4.07 1r6nA1 LYS 45 HB2 -0.05 0.14 0.16 -0.04 1.87 2.08 1r6nA1 LYS 45 HB3 -0.10 0.05 0.16 -0.04 1.79 1.86 1r6nA1 LYS 45 HG2 -0.51 -0.04 -0.00 -0.04 1.46 0.87 1r6nA1 LYS 45 HG3 -0.29 -0.04 -0.12 -0.04 1.46 0.98 1r6nA1 LYS 45 HD2 -0.03 -0.02 0.10 -0.04 1.69 1.70 1r6nA1 LYS 45 HD3 -0.07 0.01 0.02 -0.04 1.68 1.61 1r6nA1 LYS 45 HE2 -0.19 -0.00 -0.00 -0.04 2.99 2.76 1r6nA1 LYS 45 HE3 -0.06 -0.00 -0.01 -0.04 2.99 2.88 1r6nA1 ALA 46 H -0.03 0.63 -0.14 -0.55 8.40 8.31 1r6nA1 ALA 46 HA -0.04 -0.05 0.32 -0.75 4.34 3.81 1r6nA1 ALA 46 HB3 -0.03 0.02 0.04 -0.04 1.41 1.40 1r6nA1 LYS 47 H -0.08 0.42 -0.45 -0.55 8.42 7.76 1r6nA1 LYS 47 HA -0.07 0.21 0.44 -0.75 4.32 4.14 1r6nA1 LYS 47 HB2 -0.10 0.13 0.03 -0.04 1.87 1.89 1r6nA1 LYS 47 HB3 -0.19 0.03 0.06 -0.04 1.79 1.66 1r6nA1 LYS 47 HG2 -0.10 -0.20 0.02 -0.04 1.46 1.13 1r6nA1 LYS 47 HG3 -0.10 -0.06 -0.04 -0.04 1.46 1.22 1r6nA1 LYS 47 HD2 -0.08 0.14 0.05 -0.04 1.69 1.77 1r6nA1 LYS 47 HD3 -0.07 0.12 -0.14 -0.04 1.68 1.54 1r6nA1 LYS 47 HE2 -0.06 -0.17 -0.05 -0.04 2.99 2.67 1r6nA1 LYS 47 HE3 -0.06 -0.06 0.01 -0.04 2.99 2.84 1r6nA1 GLN 48 H -0.09 0.40 -0.18 -0.55 8.47 8.06 1r6nA1 GLN 48 HA -0.06 0.03 0.56 -0.75 4.36 4.14 1r6nA1 GLN 48 HB2 -0.03 0.17 0.25 -0.04 2.15 2.51 1r6nA1 GLN 48 HB3 -0.01 -0.05 0.04 -0.04 2.02 1.96 1r6nA1 GLN 48 HG2 -0.06 -0.05 0.07 -0.04 2.40 2.32 1r6nA1 GLN 48 HG3 -0.18 0.11 0.09 -0.04 2.39 2.38 1r6nA1 GLN 48 HE21 0.16 -0.03 -0.01 -0.04 6.97 7.05 1r6nA1 GLN 48 HE22 0.12 -0.04 0.01 -0.04 7.69 7.74 1r6nA1 MET 49 H -0.03 0.41 -0.13 -0.55 8.47 8.17 1r6nA1 MET 49 HA 0.01 0.06 0.47 -0.75 4.52 4.31 1r6nA1 MET 49 HB2 -0.01 0.04 0.09 -0.04 2.15 2.22 1r6nA1 MET 49 HB3 0.02 -0.04 0.15 -0.04 2.03 2.12 1r6nA1 MET 49 HG2 0.08 0.02 0.04 -0.04 2.63 2.72 1r6nA1 MET 49 HG3 0.01 0.04 -0.01 -0.04 2.56 2.56 1r6nA1 MET 49 HE3 0.08 0.00 -0.04 -0.04 2.10 2.10 1r6nA1 GLY 50 H -0.03 0.24 -1.13 -0.55 8.43 6.96 1r6nA1 GLY 50 HA2 -0.03 0.06 0.27 -0.51 4.01 3.80 1r6nA1 GLY 50 HA3 -0.02 0.03 0.46 -0.51 4.01 3.97 1r6nA1 LEU 51 H -0.03 0.21 -0.31 -0.55 8.37 7.70 1r6nA1 LEU 51 HA -0.03 -0.03 0.43 -0.75 4.35 3.97 1r6nA1 LEU 51 HB2 -0.03 0.18 0.01 -0.04 1.64 1.76 1r6nA1 LEU 51 HB3 -0.03 -0.06 -0.04 -0.04 1.64 1.47 1r6nA1 LEU 51 HG -0.01 0.08 -0.02 -0.04 1.64 1.65 1r6nA1 LEU 51 HD13 -0.00 -0.03 0.00 -0.04 0.93 0.87 1r6nA1 LEU 51 HD23 0.00 0.00 0.05 -0.04 0.89 0.91 1r6nA1 SER 52 H -0.09 -0.01 0.25 -0.55 8.46 8.06 1r6nA1 SER 52 HA -0.22 0.27 0.92 -0.75 4.49 4.71 1r6nA1 SER 52 HB2 -0.29 -0.06 0.10 -0.04 3.95 3.65 1r6nA1 SER 52 HB3 -0.56 -0.02 0.07 -0.04 3.93 3.38 1r6nA1 HIS 53 H -0.06 0.10 0.22 -0.55 8.41 8.13 1r6nA1 HIS 53 HA -0.00 0.32 0.85 -0.75 4.63 5.04 1r6nA1 HIS 53 HB2 -0.00 -0.08 -0.05 -0.04 3.26 3.09 1r6nA1 HIS 53 HB3 -0.00 -0.03 -0.09 -0.04 3.20 3.03 1r6nA1 HIS 53 HD2 -0.00 -0.02 -0.08 -0.04 6.97 6.82 1r6nA1 HIS 53 HE1 -0.00 0.00 -0.05 -0.04 7.75 7.66 1r6nA1 ILE 54 H 0.09 0.64 -0.02 -0.55 8.25 8.42 1r6nA1 ILE 54 HA 0.04 0.11 0.74 -0.75 4.18 4.31 1r6nA1 ILE 54 HB 0.02 0.03 0.06 -0.04 1.89 1.96 1r6nA1 ILE 54 HG12 0.01 0.08 -0.08 -0.04 1.49 1.46 1r6nA1 ILE 54 HG13 0.01 -0.03 -0.61 -0.04 1.21 0.54 1r6nA1 ILE 54 HG23 0.02 -0.01 -0.05 -0.04 0.93 0.84 1r6nA1 ILE 54 HD13 0.00 -0.01 -0.14 -0.04 0.88 0.69 1r6nA1 GLY 55 H 0.03 0.16 0.01 -0.55 8.43 8.09 1r6nA1 GLY 55 HA2 0.01 0.05 0.34 -0.51 4.01 3.90 1r6nA1 GLY 55 HA3 0.01 0.11 0.43 -0.51 4.01 4.04 1r6nA1 LEU 56 H -0.00 0.08 -0.07 -0.55 8.37 7.84 1r6nA1 LEU 56 HA -0.05 0.01 0.29 -0.75 4.35 3.85 1r6nA1 LEU 56 HB2 -0.01 -0.09 -0.31 -0.04 1.64 1.18 1r6nA1 LEU 56 HB3 -0.00 0.30 0.33 -0.04 1.64 2.23 1r6nA1 LEU 56 HG -0.02 -0.00 0.00 -0.04 1.64 1.58 1r6nA1 LEU 56 HD13 -0.04 -0.01 0.02 -0.04 0.93 0.86 1r6nA1 LEU 56 HD23 -0.01 0.00 -0.02 -0.04 0.89 0.82 1r6nA1 GLN 57 H 0.03 0.31 -1.03 -0.55 8.47 7.23 1r6nA1 GLN 57 HA 0.03 0.09 0.54 -0.75 4.36 4.26 1r6nA1 GLN 57 HB2 0.02 0.04 0.04 -0.04 2.15 2.21 1r6nA1 GLN 57 HB3 0.03 0.09 0.03 -0.04 2.02 2.13 1r6nA1 GLN 57 HG2 0.03 0.07 -0.36 -0.04 2.40 2.10 1r6nA1 GLN 57 HG3 0.02 -0.02 0.00 -0.04 2.39 2.35 1r6nA1 GLN 57 HE21 0.01 -0.05 -0.05 -0.04 6.97 6.85 1r6nA1 GLN 57 HE22 0.01 0.06 -0.06 -0.04 7.69 7.66 1r6nA1 VAL 58 H 0.06 0.14 0.14 -0.55 8.24 8.03 1r6nA1 VAL 58 HA 0.19 0.18 0.75 -0.75 4.13 4.49 1r6nA1 VAL 58 HB 0.05 -0.06 0.11 -0.04 2.12 2.18 1r6nA1 VAL 58 HG13 0.02 0.03 -0.22 -0.04 0.97 0.76 1r6nA1 VAL 58 HG23 0.16 0.01 -0.00 -0.04 0.95 1.07 1r6nA1 VAL 59 H -0.07 0.54 0.08 -0.55 8.24 8.25 1r6nA1 VAL 59 HA -0.01 0.02 0.38 -0.75 4.13 3.75 1r6nA1 VAL 59 HB -0.09 0.08 -0.06 -0.04 2.12 2.01 1r6nA1 VAL 59 HG13 -0.05 0.03 -0.25 -0.04 0.97 0.66 1r6nA1 VAL 59 HG23 -0.03 -0.04 -0.40 -0.04 0.95 0.43 1r6nA1 PRO 60 HA -0.01 0.09 0.43 -0.51 4.44 4.44 1r6nA1 PRO 60 HB2 0.00 -0.04 -0.06 -0.04 2.28 2.14 1r6nA1 PRO 60 HB3 0.01 -0.01 0.09 -0.04 2.02 2.06 1r6nA1 PRO 60 HG2 0.01 -0.04 0.03 -0.04 2.03 1.98 1r6nA1 PRO 60 HG3 0.01 0.11 0.08 -0.04 2.03 2.19 1r6nA1 PRO 60 HD2 -0.01 0.04 0.09 -0.04 3.68 3.76 1r6nA1 PRO 60 HD3 -0.00 0.16 0.28 -0.04 3.65 4.05 1r6nA1 PRO 61 HA -0.04 0.17 0.46 -0.51 4.44 4.51 1r6nA1 PRO 61 HB2 -0.01 -0.18 0.06 -0.04 2.28 2.11 1r6nA1 PRO 61 HB3 -0.02 0.08 0.14 -0.04 2.02 2.18 1r6nA1 PRO 61 HG2 -0.00 0.05 0.09 -0.04 2.03 2.12 1r6nA1 PRO 61 HG3 -0.02 0.14 0.10 -0.04 2.03 2.21 1r6nA1 PRO 61 HD2 -0.00 0.01 0.20 -0.04 3.68 3.85 1r6nA1 PRO 61 HD3 -0.01 0.20 0.22 -0.04 3.65 4.02 1r6nA1 LEU 62 H -0.07 0.22 0.18 -0.55 8.37 8.15 1r6nA1 LEU 62 HA -0.15 0.12 0.40 -0.75 4.35 3.97 1r6nA1 LEU 62 HB2 -0.06 -0.04 0.12 -0.04 1.64 1.62 1r6nA1 LEU 62 HB3 -0.13 0.03 0.05 -0.04 1.64 1.55 1r6nA1 LEU 62 HG -0.15 0.01 0.11 -0.04 1.64 1.57 1r6nA1 LEU 62 HD13 -0.10 0.01 0.02 -0.04 0.93 0.82 1r6nA1 LEU 62 HD23 -0.60 0.01 0.03 -0.04 0.89 0.29 1r6nA1 THR 63 H -0.01 0.11 -0.19 -0.55 8.28 7.64 1r6nA1 THR 63 HA 0.03 0.09 0.37 -0.75 4.39 4.13 1r6nA1 THR 63 HB 0.01 0.03 0.08 -0.04 4.32 4.39 1r6nA1 THR 63 HG23 0.00 0.00 -0.08 -0.04 1.22 1.11 1r6nA1 VAL 64 H 0.01 0.29 -0.38 -0.55 8.24 7.61 1r6nA1 VAL 64 HA 0.02 0.08 0.51 -0.75 4.13 3.98 1r6nA1 VAL 64 HB 0.01 0.18 0.08 -0.04 2.12 2.36 1r6nA1 VAL 64 HG13 0.02 -0.00 -0.13 -0.04 0.97 0.82 1r6nA1 VAL 64 HG23 0.01 -0.01 0.03 -0.04 0.95 0.94 1r6nA1 SER 65 H 0.05 0.44 -0.08 -0.55 8.46 8.32 1r6nA1 SER 65 HA 0.06 0.00 0.45 -0.75 4.49 4.25 1r6nA1 SER 65 HB2 0.19 0.09 0.11 -0.04 3.95 4.29 1r6nA1 SER 65 HB3 0.13 0.13 0.10 -0.04 3.93 4.25 1r6nA1 GLU 66 H 0.12 0.60 -0.19 -0.55 8.60 8.58 1r6nA1 GLU 66 HA 0.02 0.03 0.41 -0.75 4.29 4.00 1r6nA1 GLU 66 HB2 0.06 0.04 0.14 -0.04 2.09 2.29 1r6nA1 GLU 66 HB3 0.02 -0.03 -0.02 -0.04 1.99 1.92 1r6nA1 GLU 66 HG2 -0.00 -0.03 0.01 -0.04 2.34 2.28 1r6nA1 GLU 66 HG3 0.24 0.02 0.02 -0.04 2.34 2.58 1r6nA1 THR 67 H 0.03 0.40 -0.31 -0.55 8.28 7.86 1r6nA1 THR 67 HA 0.01 0.03 0.45 -0.75 4.39 4.14 1r6nA1 THR 67 HB 0.02 0.09 0.22 -0.04 4.32 4.62 1r6nA1 THR 67 HG23 0.01 -0.02 -0.10 -0.04 1.22 1.07 1r6nA1 LYS 68 H 0.03 0.58 -0.05 -0.55 8.42 8.43 1r6nA1 LYS 68 HA -0.01 0.01 0.52 -0.75 4.32 4.08 1r6nA1 LYS 68 HB2 0.04 0.07 0.17 -0.04 1.87 2.11 1r6nA1 LYS 68 HB3 0.06 -0.03 0.02 -0.04 1.79 1.80 1r6nA1 LYS 68 HG2 0.03 -0.05 0.03 -0.04 1.46 1.44 1r6nA1 LYS 68 HG3 0.03 0.14 0.08 -0.04 1.46 1.67 1r6nA1 LYS 68 HD2 0.03 -0.01 -0.02 -0.04 1.69 1.64 1r6nA1 LYS 68 HD3 0.04 -0.00 -0.05 -0.04 1.68 1.63 1r6nA1 LYS 68 HE2 0.05 0.01 -0.00 -0.04 2.99 3.00 1r6nA1 LYS 68 HE3 0.05 -0.03 0.00 -0.04 2.99 2.98 1r6nA1 GLY 69 H 0.04 0.69 -0.07 -0.55 8.43 8.54 1r6nA1 GLY 69 HA2 0.04 -0.02 0.37 -0.51 4.01 3.88 1r6nA1 GLY 69 HA3 0.02 0.10 0.29 -0.51 4.01 3.92 1r6nA1 HIS 70 H 0.10 0.44 -0.39 -0.55 8.41 8.01 1r6nA1 HIS 70 HA -0.05 0.01 0.46 -0.75 4.63 4.30 1r6nA1 HIS 70 HB2 -0.03 0.11 0.14 -0.04 3.26 3.44 1r6nA1 HIS 70 HB3 -0.04 0.12 0.19 -0.04 3.20 3.42 1r6nA1 HIS 70 HD2 -0.01 0.01 -0.10 -0.04 6.97 6.82 1r6nA1 HIS 70 HE1 -0.00 -0.00 -0.01 -0.04 7.75 7.69 1r6nA1 ASN 71 H -0.05 0.58 -0.01 -0.55 8.53 8.51 1r6nA1 ASN 71 HA -0.27 0.02 0.44 -0.75 4.76 4.20 1r6nA1 ASN 71 HB2 -0.33 0.07 0.19 -0.04 2.88 2.76 1r6nA1 ASN 71 HB3 -0.99 -0.08 0.05 -0.04 2.79 1.72 1r6nA1 ASN 71 HD21 -0.16 -0.04 -0.02 -0.04 7.03 6.77 1r6nA1 ASN 71 HD22 -0.30 -0.06 -0.01 -0.04 7.74 7.33 1r6nA1 ALA 72 H -0.08 0.70 -0.16 -0.55 8.40 8.31 1r6nA1 ALA 72 HA -0.35 -0.03 0.43 -0.75 4.34 3.63 1r6nA1 ALA 72 HB3 0.23 0.06 0.08 -0.04 1.41 1.74 1r6nA1 ILE 73 H -0.14 0.46 -0.27 -0.55 8.25 7.75 1r6nA1 ILE 73 HA -0.10 -0.00 0.43 -0.75 4.18 3.76 1r6nA1 ILE 73 HB -0.20 0.13 0.18 -0.04 1.89 1.96 1r6nA1 ILE 73 HG12 -0.04 -0.09 0.04 -0.04 1.49 1.35 1r6nA1 ILE 73 HG13 -0.05 0.41 0.18 -0.04 1.21 1.71 1r6nA1 ILE 73 HG23 -0.11 -0.02 -0.07 -0.04 0.93 0.69 1r6nA1 ILE 73 HD13 -0.03 -0.04 -0.02 -0.04 0.88 0.74 1r6nA1 GLU 74 H -0.30 0.52 -0.08 -0.55 8.60 8.20 1r6nA1 GLU 74 HA -0.18 0.00 0.41 -0.75 4.29 3.76 1r6nA1 GLU 74 HB2 -0.20 0.01 0.12 -0.04 2.09 1.98 1r6nA1 GLU 74 HB3 -0.23 0.13 0.21 -0.04 1.99 2.06 1r6nA1 GLU 74 HG2 -0.12 -0.00 -0.22 -0.04 2.34 1.95 1r6nA1 GLU 74 HG3 0.23 -0.03 0.02 -0.04 2.34 2.52 1r6nA1 MET 75 H -0.58 0.65 -0.07 -0.55 8.47 7.92 1r6nA1 MET 75 HA -0.73 0.02 0.35 -0.75 4.52 3.40 1r6nA1 MET 75 HB2 -1.77 0.05 0.17 -0.04 2.15 0.56 1r6nA1 MET 75 HB3 -1.72 0.02 -0.03 -0.04 2.03 0.26 1r6nA1 MET 75 HG2 -0.97 0.20 0.04 -0.04 2.63 1.86 1r6nA1 MET 75 HG3 -1.77 -0.10 -0.04 -0.04 2.56 0.60 1r6nA1 MET 75 HE3 -0.27 0.01 -0.27 -0.04 2.10 1.53 1r6nA1 GLN 76 H -0.39 0.68 -0.06 -0.55 8.47 8.16 1r6nA1 GLN 76 HA -0.07 -0.04 0.41 -0.75 4.36 3.91 1r6nA1 GLN 76 HB2 0.04 0.05 0.11 -0.04 2.15 2.31 1r6nA1 GLN 76 HB3 -0.08 0.10 0.17 -0.04 2.02 2.17 1r6nA1 GLN 76 HG2 -0.02 -0.05 -0.14 -0.04 2.40 2.15 1r6nA1 GLN 76 HG3 0.06 0.00 0.05 -0.04 2.39 2.46 1r6nA1 GLN 76 HE21 -0.01 -0.02 -0.04 -0.04 6.97 6.87 1r6nA1 GLN 76 HE22 -0.01 -0.02 -0.07 -0.04 7.69 7.54 1r6nA1 MET 77 H -0.19 0.68 -0.19 -0.55 8.47 8.22 1r6nA1 MET 77 HA -0.10 -0.02 0.43 -0.75 4.52 4.07 1r6nA1 MET 77 HB2 -0.23 0.21 0.19 -0.04 2.15 2.28 1r6nA1 MET 77 HB3 -0.28 -0.03 -0.05 -0.04 2.03 1.63 1r6nA1 MET 77 HG2 -0.10 -0.05 0.04 -0.04 2.63 2.47 1r6nA1 MET 77 HG3 -0.11 -0.02 0.03 -0.04 2.56 2.42 1r6nA1 MET 77 HE3 -0.16 -0.00 -0.03 -0.04 2.10 1.87 1r6nA1 HIS 78 H -0.15 0.60 -0.04 -0.55 8.41 8.27 1r6nA1 HIS 78 HA 0.18 0.04 0.51 -0.75 4.63 4.60 1r6nA1 HIS 78 HB2 -0.40 0.10 0.11 -0.04 3.26 3.04 1r6nA1 HIS 78 HB3 0.15 -0.04 -0.03 -0.04 3.20 3.23 1r6nA1 HIS 78 HD2 0.32 -0.03 -0.03 -0.04 6.97 7.19 1r6nA1 HIS 78 HE1 0.07 -0.06 -0.01 -0.04 7.75 7.71 1r6nA1 LEU 79 H -0.12 0.65 -0.12 -0.55 8.37 8.23 1r6nA1 LEU 79 HA -0.52 0.02 0.38 -0.75 4.35 3.48 1r6nA1 LEU 79 HB2 -0.16 0.11 0.13 -0.04 1.64 1.67 1r6nA1 LEU 79 HB3 -0.30 -0.07 -0.04 -0.04 1.64 1.18 1r6nA1 LEU 79 HG -0.23 0.11 0.01 -0.04 1.64 1.49 1r6nA1 LEU 79 HD13 0.05 -0.00 -0.15 -0.04 0.93 0.78 1r6nA1 LEU 79 HD23 -0.83 -0.02 -0.06 -0.04 0.89 -0.05 1r6nA1 GLU 80 H -0.11 0.62 -0.09 -0.55 8.60 8.48 1r6nA1 GLU 80 HA -0.11 -0.02 0.37 -0.75 4.29 3.78 1r6nA1 GLU 80 HB2 -0.05 0.12 0.13 -0.04 2.09 2.26 1r6nA1 GLU 80 HB3 -0.02 -0.05 -0.00 -0.04 1.99 1.88 1r6nA1 GLU 80 HG2 -0.02 -0.09 0.03 -0.04 2.34 2.23 1r6nA1 GLU 80 HG3 -0.04 0.20 0.11 -0.04 2.34 2.57 1r6nA1 SER 81 H 0.00 0.44 -0.31 -0.55 8.46 8.04 1r6nA1 SER 81 HA 0.09 0.02 0.42 -0.75 4.49 4.27 1r6nA1 SER 81 HB2 0.15 0.01 0.13 -0.04 3.95 4.21 1r6nA1 SER 81 HB3 0.39 0.12 0.17 -0.04 3.93 4.56 1r6nA1 LEU 82 H -0.22 0.65 -0.11 -0.55 8.37 8.15 1r6nA1 LEU 82 HA -0.87 -0.03 0.30 -0.75 4.35 3.00 1r6nA1 LEU 82 HB2 -1.57 0.01 0.02 -0.04 1.64 0.07 1r6nA1 LEU 82 HB3 -0.91 0.13 0.08 -0.04 1.64 0.90 1r6nA1 LEU 82 HG -0.62 -0.10 -0.23 -0.04 1.64 0.64 1r6nA1 LEU 82 HD13 -0.86 -0.02 -0.10 -0.04 0.93 -0.09 1r6nA1 LEU 82 HD23 -1.72 0.01 -0.17 -0.04 0.89 -1.03 1r6nA1 ALA 83 H -0.29 0.50 -0.42 -0.55 8.40 7.64 1r6nA1 ALA 83 HA -0.27 -0.06 0.44 -0.75 4.34 3.69 1r6nA1 ALA 83 HB3 -0.23 0.03 0.08 -0.04 1.41 1.26 1r6nA1 LYS 84 H -0.05 0.50 -0.44 -0.55 8.42 7.88 1r6nA1 LYS 84 HA 0.01 0.06 0.62 -0.75 4.32 4.26 1r6nA1 LYS 84 HB2 0.06 0.16 0.17 -0.04 1.87 2.21 1r6nA1 LYS 84 HB3 0.03 -0.11 0.23 -0.04 1.79 1.90 1r6nA1 LYS 84 HG2 0.02 -0.08 0.00 -0.04 1.46 1.36 1r6nA1 LYS 84 HG3 0.01 0.34 0.11 -0.04 1.46 1.88 1r6nA1 LYS 84 HD2 0.05 0.03 0.07 -0.04 1.69 1.79 1r6nA1 LYS 84 HD3 0.03 -0.08 0.04 -0.04 1.68 1.63 1r6nA1 LYS 84 HE2 0.02 0.02 -0.11 -0.04 2.99 2.88 1r6nA1 LYS 84 HE3 0.02 -0.06 -0.02 -0.04 2.99 2.88 1r6nA1 THR 85 H -0.05 0.30 -0.53 -0.55 8.28 7.45 1r6nA1 THR 85 HA -0.01 0.25 1.01 -0.75 4.39 4.88 1r6nA1 THR 85 HB -0.05 -0.11 0.22 -0.04 4.32 4.33 1r6nA1 THR 85 HG23 0.19 0.05 -0.15 -0.04 1.22 1.27 1r6nA1 GLN 86 H -0.20 0.19 0.18 -0.55 8.47 8.10 1r6nA1 GLN 86 HA -0.06 0.11 0.42 -0.75 4.36 4.07 1r6nA1 GLN 86 HB2 -0.12 0.02 0.12 -0.04 2.15 2.13 1r6nA1 GLN 86 HB3 -0.13 0.02 0.15 -0.04 2.02 2.02 1r6nA1 GLN 86 HG2 -0.51 -0.03 0.13 -0.04 2.40 1.95 1r6nA1 GLN 86 HG3 -1.02 0.03 -0.17 -0.04 2.39 1.19 1r6nA1 GLN 86 HE21 -0.05 0.00 0.04 -0.04 6.97 6.93 1r6nA1 GLN 86 HE22 -0.20 0.01 0.07 -0.04 7.69 7.53 1r6nA1 TYR 87 H -0.15 0.04 -0.49 -0.55 8.29 7.14 1r6nA1 TYR 87 HA 0.15 0.13 0.62 -0.75 4.56 4.71 1r6nA1 TYR 87 HB2 0.05 0.09 -0.04 -0.04 3.06 3.12 1r6nA1 TYR 87 HB3 0.28 0.02 -0.03 -0.04 2.98 3.21 1r6nA1 TYR 87 HD2 0.24 0.05 -0.09 -0.04 7.15 7.30 1r6nA1 TYR 87 HE2 0.19 0.14 -0.14 -0.04 6.85 7.00 1r6nA1 GLY 88 H 0.03 0.31 -0.14 -0.55 8.43 8.08 1r6nA1 GLY 88 HA2 -0.11 0.01 0.26 -0.51 4.01 3.67 1r6nA1 GLY 88 HA3 -0.09 0.13 0.35 -0.51 4.01 3.89 1r6nA1 VAL 89 H 0.09 0.15 -0.51 -0.55 8.24 7.42 1r6nA1 VAL 89 HA 0.08 0.10 0.74 -0.75 4.13 4.29 1r6nA1 VAL 89 HB 0.05 -0.05 0.11 -0.04 2.12 2.18 1r6nA1 VAL 89 HG13 0.04 -0.00 -0.04 -0.04 0.97 0.93 1r6nA1 VAL 89 HG23 0.04 0.03 -0.13 -0.04 0.95 0.85 1r6nA1 GLU 90 H 0.19 0.35 -0.27 -0.55 8.60 8.33 1r6nA1 GLU 90 HA -0.01 0.01 0.45 -0.75 4.29 3.98 1r6nA1 GLU 90 HB2 -0.13 0.08 -0.01 -0.04 2.09 1.99 1r6nA1 GLU 90 HB3 -0.23 -0.01 0.10 -0.04 1.99 1.80 1r6nA1 GLU 90 HG2 0.04 -0.05 0.06 -0.04 2.34 2.34 1r6nA1 GLU 90 HG3 0.18 0.03 0.15 -0.04 2.34 2.66 1r6nA1 PRO 91 HA -0.01 0.26 0.68 -0.51 4.44 4.86 1r6nA1 PRO 91 HB2 -0.08 -0.04 0.03 -0.04 2.28 2.15 1r6nA1 PRO 91 HB3 -0.04 0.02 0.12 -0.04 2.02 2.07 1r6nA1 PRO 91 HG2 -0.20 -0.02 0.15 -0.04 2.03 1.92 1r6nA1 PRO 91 HG3 -0.08 0.01 0.10 -0.04 2.03 2.02 1r6nA1 PRO 91 HD2 -0.17 0.05 0.23 -0.04 3.68 3.75 1r6nA1 PRO 91 HD3 -0.07 0.13 0.20 -0.04 3.65 3.86 1r6nA1 TRP 92 H 0.16 0.62 0.21 -0.55 7.97 8.40 1r6nA1 TRP 92 HA -0.06 0.09 0.82 -0.75 4.62 4.72 1r6nA1 TRP 92 HB2 -0.03 -0.10 -0.04 -0.04 3.23 3.02 1r6nA1 TRP 92 HB3 -0.09 0.01 -0.15 -0.04 3.23 2.96 1r6nA1 TRP 92 HD1 -0.15 0.22 -0.18 -0.04 7.22 7.07 1r6nA1 TRP 92 HE1 -0.23 0.30 -0.15 -0.04 10.20 10.08 1r6nA1 TRP 92 HE3 -0.26 -0.06 -0.15 -0.04 7.59 7.07 1r6nA1 TRP 92 HZ2 -1.00 -0.03 -0.18 -0.04 7.44 6.19 1r6nA1 TRP 92 HZ3 -0.28 0.05 -0.10 -0.04 7.13 6.76 1r6nA1 TRP 92 HH2 -1.28 -0.05 -0.19 -0.04 7.19 5.63 1r6nA1 THR 93 H 0.06 0.10 0.08 -0.55 8.28 7.97 1r6nA1 THR 93 HA 0.17 0.40 0.66 -0.75 4.39 4.86 1r6nA1 THR 93 HB 0.03 -0.00 0.14 -0.04 4.32 4.45 1r6nA1 THR 93 HG23 0.02 0.05 -0.01 -0.04 1.22 1.23 1r6nA1 LEU 94 H -0.01 0.26 0.15 -0.55 8.37 8.23 1r6nA1 LEU 94 HA -0.64 0.12 0.33 -0.75 4.35 3.40 1r6nA1 LEU 94 HB2 0.05 0.07 0.14 -0.04 1.64 1.85 1r6nA1 LEU 94 HB3 -0.00 -0.02 0.11 -0.04 1.64 1.68 1r6nA1 LEU 94 HG -0.14 -0.01 0.01 -0.04 1.64 1.46 1r6nA1 LEU 94 HD13 0.14 0.02 0.00 -0.04 0.93 1.05 1r6nA1 LEU 94 HD23 0.09 0.00 -0.15 -0.04 0.89 0.79 1r6nA1 GLN 95 H 0.00 0.05 -0.21 -0.55 8.47 7.77 1r6nA1 GLN 95 HA 0.07 0.08 0.44 -0.75 4.36 4.20 1r6nA1 GLN 95 HB2 0.07 0.03 0.06 -0.04 2.15 2.27 1r6nA1 GLN 95 HB3 0.07 -0.04 0.06 -0.04 2.02 2.07 1r6nA1 GLN 95 HG2 0.13 0.05 -0.22 -0.04 2.40 2.32 1r6nA1 GLN 95 HG3 0.11 -0.02 0.00 -0.04 2.39 2.44 1r6nA1 GLN 95 HE21 0.12 0.02 -0.04 -0.04 6.97 7.03 1r6nA1 GLN 95 HE22 0.17 0.02 -0.06 -0.04 7.69 7.78 1r6nA1 ASP 96 H 0.06 -0.02 -0.23 -0.55 8.40 7.66 1r6nA1 ASP 96 HA 0.13 0.11 0.40 -0.75 4.63 4.52 1r6nA1 ASP 96 HB2 0.21 0.03 0.09 -0.04 2.71 2.99 1r6nA1 ASP 96 HB3 0.34 0.09 0.06 -0.04 2.70 3.16 1r6nA1 THR 97 H 0.01 0.23 -0.65 -0.55 8.28 7.32 1r6nA1 THR 97 HA 0.11 0.24 0.86 -0.75 4.39 4.84 1r6nA1 THR 97 HB -0.01 -0.04 0.07 -0.04 4.32 4.31 1r6nA1 THR 97 HG23 -0.13 0.01 -0.23 -0.04 1.22 0.82 1r6nA1 SER 98 H 0.17 0.36 -0.26 -0.55 8.46 8.18 1r6nA1 SER 98 HA 0.48 0.14 0.67 -0.75 4.49 5.04 1r6nA1 SER 98 HB2 0.22 -0.15 0.17 -0.04 3.95 4.15 1r6nA1 SER 98 HB3 0.13 0.18 0.16 -0.04 3.93 4.37 1r6nA1 TYR 99 H 0.60 0.16 0.18 -0.55 8.29 8.68 1r6nA1 TYR 99 HA 0.03 0.16 0.48 -0.75 4.56 4.48 1r6nA1 TYR 99 HB2 0.01 0.05 0.11 -0.04 3.06 3.18 1r6nA1 TYR 99 HB3 0.20 -0.03 0.09 -0.04 2.98 3.20 1r6nA1 TYR 99 HD2 -0.08 0.01 -0.04 -0.04 7.15 7.00 1r6nA1 TYR 99 HE2 0.07 0.02 -0.01 -0.04 6.85 6.89 1r6nA1 GLU 100 H 0.27 0.03 -0.07 -0.55 8.60 8.28 1r6nA1 GLU 100 HA 0.09 0.09 0.32 -0.75 4.29 4.04 1r6nA1 GLU 100 HB2 0.15 -0.01 0.09 -0.04 2.09 2.28 1r6nA1 GLU 100 HB3 0.14 -0.04 0.05 -0.04 1.99 2.11 1r6nA1 GLU 100 HG2 0.11 -0.00 -0.06 -0.04 2.34 2.35 1r6nA1 GLU 100 HG3 0.10 0.06 -0.28 -0.04 2.34 2.19 1r6nA1 MET 101 H 0.14 0.05 -0.33 -0.55 8.47 7.79 1r6nA1 MET 101 HA 0.07 0.06 0.42 -0.75 4.52 4.32 1r6nA1 MET 101 HB2 0.12 -0.02 0.09 -0.04 2.15 2.30 1r6nA1 MET 101 HB3 0.13 0.15 -0.03 -0.04 2.03 2.24 1r6nA1 MET 101 HG2 -0.05 0.05 0.01 -0.04 2.63 2.60 1r6nA1 MET 101 HG3 -0.17 0.07 0.00 -0.04 2.56 2.42 1r6nA1 MET 101 HE3 0.19 -0.02 -0.10 -0.04 2.10 2.13 1r6nA1 TRP 102 H 0.20 0.22 -0.34 -0.55 7.97 7.50 1r6nA1 TRP 102 HA -0.25 0.15 0.42 -0.75 4.62 4.18 1r6nA1 TRP 102 HB2 -0.14 0.09 0.11 -0.04 3.23 3.24 1r6nA1 TRP 102 HB3 -0.37 0.09 0.19 -0.04 3.23 3.10 1r6nA1 TRP 102 HD1 -0.39 -0.01 -0.07 -0.04 7.22 6.71 1r6nA1 TRP 102 HE1 -0.21 -0.02 -0.05 -0.04 10.20 9.88 1r6nA1 TRP 102 HE3 -0.74 0.11 -0.13 -0.04 7.59 6.79 1r6nA1 TRP 102 HZ2 -0.97 -0.00 -0.04 -0.04 7.44 6.38 1r6nA1 TRP 102 HZ3 -1.88 -0.03 -0.33 -0.04 7.13 4.85 1r6nA1 TRP 102 HH2 -0.55 0.02 -0.15 -0.04 7.19 6.46 1r6nA1 LEU 103 H -0.12 0.42 -0.26 -0.55 8.37 7.87 1r6nA1 LEU 103 HA -0.31 0.00 0.61 -0.75 4.35 3.90 1r6nA1 LEU 103 HB2 -0.16 0.08 0.05 -0.04 1.64 1.57 1r6nA1 LEU 103 HB3 -0.12 -0.06 0.09 -0.04 1.64 1.52 1r6nA1 LEU 103 HG -0.68 0.04 -0.01 -0.04 1.64 0.95 1r6nA1 LEU 103 HD13 -0.10 -0.02 -0.02 -0.04 0.93 0.75 1r6nA1 LEU 103 HD23 -0.19 -0.01 -0.05 -0.04 0.89 0.60 1r6nA1 THR 104 H -0.07 0.27 -0.53 -0.55 8.28 7.40 1r6nA1 THR 104 HA 0.03 0.01 0.55 -0.75 4.39 4.24 1r6nA1 THR 104 HB 0.03 0.15 0.05 -0.04 4.32 4.51 1r6nA1 THR 104 HG23 0.28 0.01 -0.08 -0.04 1.22 1.39 1r6nA1 PRO 105 HA -0.05 -0.20 0.39 -0.51 4.44 4.08 1r6nA1 PRO 105 HB2 0.29 0.01 0.11 -0.04 2.28 2.65 1r6nA1 PRO 105 HB3 0.18 0.04 0.18 -0.04 2.02 2.39 1r6nA1 PRO 105 HG2 0.15 -0.00 0.14 -0.04 2.03 2.27 1r6nA1 PRO 105 HG3 0.07 0.02 0.12 -0.04 2.03 2.20 1r6nA1 PRO 105 HD2 0.17 0.04 0.19 -0.04 3.68 4.05 1r6nA1 PRO 105 HD3 0.07 0.15 0.28 -0.04 3.65 4.12 1r6nA1 PRO 106 HA -0.06 -0.09 0.39 -0.51 4.44 4.16 1r6nA1 PRO 106 HB2 -0.13 0.09 -0.09 -0.04 2.28 2.10 1r6nA1 PRO 106 HB3 -0.01 -0.06 0.00 -0.04 2.02 1.91 1r6nA1 PRO 106 HG2 -0.41 0.09 0.02 -0.04 2.03 1.69 1r6nA1 PRO 106 HG3 -0.43 -0.05 -0.03 -0.04 2.03 1.48 1r6nA1 PRO 106 HD2 -0.58 0.13 0.34 -0.04 3.68 3.52 1r6nA1 PRO 106 HD3 -1.58 -0.03 -0.01 -0.04 3.65 1.99 1r6nA1 LYS 107 H -0.13 -0.03 0.04 -0.55 8.42 7.74 1r6nA1 LYS 107 HA -0.40 0.34 0.31 -0.75 4.32 3.82 1r6nA1 LYS 107 HB2 -0.17 0.07 -0.01 -0.04 1.87 1.73 1r6nA1 LYS 107 HB3 -0.17 -0.10 0.08 -0.04 1.79 1.56 1r6nA1 LYS 107 HG2 -0.31 -0.02 -0.25 -0.04 1.46 0.84 1r6nA1 LYS 107 HG3 -0.36 0.02 0.01 -0.04 1.46 1.09 1r6nA1 LYS 107 HD2 -0.12 -0.05 -0.02 -0.04 1.69 1.45 1r6nA1 LYS 107 HD3 -0.11 0.06 0.02 -0.04 1.68 1.60 1r6nA1 LYS 107 HE2 -0.06 -0.03 -0.01 -0.04 2.99 2.85 1r6nA1 LYS 107 HE3 -0.08 -0.01 0.01 -0.04 2.99 2.86 1r6nA1 ARG 108 H -1.07 0.62 0.29 -0.55 8.46 7.75 1r6nA1 ARG 108 HA -3.35 -0.02 0.35 -0.75 4.34 0.56 1r6nA1 ARG 108 HB2 -0.55 0.12 -0.02 -0.04 1.90 1.41 1r6nA1 ARG 108 HB3 -0.73 -0.07 0.19 -0.04 1.80 1.15 1r6nA1 ARG 108 HG2 -1.04 0.03 -0.00 -0.04 1.67 0.61 1r6nA1 ARG 108 HG3 -0.46 -0.04 -0.19 -0.04 1.67 0.94 1r6nA1 ARG 108 HD2 -0.12 -0.01 -0.03 -0.04 3.22 3.01 1r6nA1 ARG 108 HD3 0.03 -0.01 -0.01 -0.04 3.22 3.20 1r6nA1 CYS 109 H -0.97 0.49 0.11 -0.55 8.50 7.59 1r6nA1 CYS 109 HA -0.26 0.07 0.73 -0.75 4.58 4.36 1r6nA1 CYS 109 HB2 -0.37 0.26 -0.10 -0.04 2.97 2.73 1r6nA1 CYS 109 HB3 -0.21 -0.03 -0.05 -0.04 2.97 2.64 1r6nA1 PHE 110 H 0.30 0.32 0.26 -0.55 8.34 8.66 1r6nA1 PHE 110 HA 0.12 0.20 0.81 -0.75 4.62 5.00 1r6nA1 PHE 110 HB2 0.09 -0.07 0.10 -0.04 3.15 3.23 1r6nA1 PHE 110 HB3 0.17 0.02 0.03 -0.04 3.06 3.24 1r6nA1 PHE 110 HD2 -0.30 0.07 -0.01 -0.04 7.28 7.00 1r6nA1 PHE 110 HE2 -0.36 0.02 -0.15 -0.04 7.38 6.85 1r6nA1 PHE 110 HZ -0.54 -0.05 -0.18 -0.04 7.32 6.51 1r6nA1 LYS 111 H 0.10 0.29 0.20 -0.55 8.42 8.46 1r6nA1 LYS 111 HA 0.15 0.25 0.73 -0.75 4.32 4.69 1r6nA1 LYS 111 HB2 -0.83 -0.07 -0.00 -0.04 1.87 0.93 1r6nA1 LYS 111 HB3 -0.56 0.05 -0.03 -0.04 1.79 1.21 1r6nA1 LYS 111 HG2 -1.37 -0.11 -0.08 -0.04 1.46 -0.14 1r6nA1 LYS 111 HG3 -2.82 0.01 -0.18 -0.04 1.46 -1.57 1r6nA1 LYS 111 HD2 -0.51 0.01 -0.56 -0.04 1.69 0.58 1r6nA1 LYS 111 HD3 -0.34 -0.11 -0.17 -0.04 1.68 1.02 1r6nA1 LYS 111 HE2 -0.46 -0.10 -0.12 -0.04 2.99 2.27 1r6nA1 LYS 111 HE3 -0.59 -0.05 -0.46 -0.04 2.99 1.85 1r6nA1 LYS 112 H 0.24 0.62 0.31 -0.55 8.42 9.03 1r6nA1 LYS 112 HA 0.20 0.11 0.75 -0.75 4.32 4.62 1r6nA1 LYS 112 HB2 0.17 0.02 -0.01 -0.04 1.87 2.00 1r6nA1 LYS 112 HB3 0.04 -0.07 0.10 -0.04 1.79 1.82 1r6nA1 LYS 112 HG2 -0.14 0.02 0.07 -0.04 1.46 1.37 1r6nA1 LYS 112 HG3 -0.26 -0.01 -0.42 -0.04 1.46 0.73 1r6nA1 LYS 112 HD2 -0.43 -0.05 0.04 -0.04 1.69 1.22 1r6nA1 LYS 112 HD3 -1.30 0.02 0.03 -0.04 1.68 0.38 1r6nA1 LYS 112 HE2 -1.26 -0.02 -0.12 -0.04 2.99 1.55 1r6nA1 LYS 112 HE3 -0.26 -0.06 -0.06 -0.04 2.99 2.56 1r6nA1 GLN 113 H 0.19 0.13 0.15 -0.55 8.47 8.39 1r6nA1 GLN 113 HA 0.10 0.04 0.42 -0.75 4.36 4.17 1r6nA1 GLN 113 HB2 0.01 0.02 -0.17 -0.04 2.15 1.97 1r6nA1 GLN 113 HB3 -0.03 0.01 0.27 -0.04 2.02 2.23 1r6nA1 GLN 113 HG2 0.02 0.02 0.04 -0.04 2.40 2.45 1r6nA1 GLN 113 HG3 0.05 0.02 0.09 -0.04 2.39 2.51 1r6nA1 GLN 113 HE21 0.21 0.03 -0.02 -0.04 6.97 7.16 1r6nA1 GLN 113 HE22 0.19 0.01 -0.01 -0.04 7.69 7.84 1r6nA1 GLY 114 H 0.12 0.04 0.05 -0.55 8.43 8.08 1r6nA1 GLY 114 HA2 -0.46 0.24 0.61 -0.51 4.01 3.88 1r6nA1 GLY 114 HA3 -0.70 0.00 0.22 -0.51 4.01 3.02 1r6nA1 ASN 115 H -0.35 0.45 0.36 -0.55 8.53 8.45 1r6nA1 ASN 115 HA -0.10 0.12 0.82 -0.75 4.76 4.84 1r6nA1 ASN 115 HB2 -0.09 0.07 0.07 -0.04 2.88 2.89 1r6nA1 ASN 115 HB3 -0.03 0.00 0.07 -0.04 2.79 2.79 1r6nA1 ASN 115 HD21 -0.02 -0.02 0.02 -0.04 7.03 6.97 1r6nA1 ASN 115 HD22 -0.02 -0.06 0.12 -0.04 7.74 7.74 1r6nA1 THR 116 H -0.05 0.10 0.18 -0.55 8.28 7.97 1r6nA1 THR 116 HA -0.06 0.34 0.82 -0.75 4.39 4.73 1r6nA1 THR 116 HB -0.02 -0.04 0.11 -0.04 4.32 4.34 1r6nA1 THR 116 HG23 -0.02 0.01 -0.09 -0.04 1.22 1.07 1r6nA1 VAL 117 H 0.03 0.52 0.35 -0.55 8.24 8.60 1r6nA1 VAL 117 HA 0.12 0.26 0.94 -0.75 4.13 4.70 1r6nA1 VAL 117 HB 0.16 -0.08 -0.08 -0.04 2.12 2.08 1r6nA1 VAL 117 HG13 0.18 -0.01 -0.33 -0.04 0.97 0.78 1r6nA1 VAL 117 HG23 0.00 -0.00 -0.33 -0.04 0.95 0.58 1r6nA1 GLU 118 H 0.06 0.81 0.35 -0.55 8.60 9.29 1r6nA1 GLU 118 HA 0.02 0.38 1.20 -0.75 4.29 5.13 1r6nA1 GLU 118 HB2 -0.00 0.02 0.14 -0.04 2.09 2.20 1r6nA1 GLU 118 HB3 -0.02 -0.01 -0.06 -0.04 1.99 1.85 1r6nA1 GLU 118 HG2 -0.03 0.08 -0.09 -0.04 2.34 2.26 1r6nA1 GLU 118 HG3 -0.01 -0.07 -0.17 -0.04 2.34 2.06 1r6nA1 VAL 119 H -0.04 0.62 0.30 -0.55 8.24 8.57 1r6nA1 VAL 119 HA -0.26 0.39 1.09 -0.75 4.13 4.60 1r6nA1 VAL 119 HB -0.27 -0.05 0.10 -0.04 2.12 1.86 1r6nA1 VAL 119 HG13 -1.17 -0.01 -0.23 -0.04 0.97 -0.47 1r6nA1 VAL 119 HG23 -0.62 -0.00 -0.29 -0.04 0.95 -0.01 1r6nA1 LYS 120 H -0.16 0.52 0.27 -0.55 8.42 8.49 1r6nA1 LYS 120 HA -0.04 0.38 0.91 -0.75 4.32 4.82 1r6nA1 LYS 120 HB2 -0.03 0.03 -0.05 -0.04 1.87 1.78 1r6nA1 LYS 120 HB3 -0.03 -0.08 0.13 -0.04 1.79 1.77 1r6nA1 LYS 120 HG2 0.05 -0.20 -0.33 -0.04 1.46 0.94 1r6nA1 LYS 120 HG3 0.03 0.16 -0.30 -0.04 1.46 1.30 1r6nA1 LYS 120 HD2 0.02 -0.07 -0.50 -0.04 1.69 1.10 1r6nA1 LYS 120 HD3 0.01 0.06 -0.20 -0.04 1.68 1.50 1r6nA1 LYS 120 HE2 0.00 0.00 -0.09 -0.04 2.99 2.87 1r6nA1 LYS 120 HE3 0.03 -0.12 -0.15 -0.04 2.99 2.71 1r6nA1 PHE 121 H 0.27 0.79 0.38 -0.55 8.34 9.23 1r6nA1 PHE 121 HA 0.20 0.10 0.94 -0.75 4.62 5.11 1r6nA1 PHE 121 HB2 0.09 0.11 0.18 -0.04 3.15 3.50 1r6nA1 PHE 121 HB3 0.13 -0.06 0.08 -0.04 3.06 3.17 1r6nA1 PHE 121 HD2 0.08 0.11 -0.00 -0.04 7.28 7.43 1r6nA1 PHE 121 HE2 -0.16 0.00 -0.11 -0.04 7.38 7.08 1r6nA1 PHE 121 HZ 0.03 -0.05 -0.14 -0.04 7.32 7.12 1r6nA1 ASP 122 H 0.27 0.66 0.36 -0.55 8.40 9.15 1r6nA1 ASP 122 HA 0.14 0.01 0.43 -0.75 4.63 4.47 1r6nA1 ASP 122 HB2 0.12 0.21 0.30 -0.04 2.71 3.30 1r6nA1 ASP 122 HB3 0.08 -0.00 0.09 -0.04 2.70 2.83 1r6nA1 GLY 123 H 0.11 0.17 -0.97 -0.55 8.43 7.19 1r6nA1 GLY 123 HA2 0.05 -0.00 0.09 -0.51 4.01 3.63 1r6nA1 GLY 123 HA3 0.05 0.20 0.80 -0.51 4.01 4.55 1r6nA1 CYS 124 H 0.08 0.25 0.01 -0.55 8.50 8.30 1r6nA1 CYS 124 HA 0.04 0.17 0.88 -0.75 4.58 4.91 1r6nA1 CYS 124 HB2 0.07 0.03 0.20 -0.04 2.97 3.23 1r6nA1 CYS 124 HB3 0.04 -0.01 0.05 -0.04 2.97 3.02 1r6nA1 GLU 125 H 0.02 0.25 0.07 -0.55 8.60 8.39 1r6nA1 GLU 125 HA 0.02 0.06 0.26 -0.75 4.29 3.87 1r6nA1 GLU 125 HB2 0.01 -0.01 0.05 -0.04 2.09 2.11 1r6nA1 GLU 125 HB3 0.01 0.05 0.03 -0.04 1.99 2.03 1r6nA1 GLU 125 HG2 0.01 0.00 0.06 -0.04 2.34 2.38 1r6nA1 GLU 125 HG3 0.01 0.03 0.02 -0.04 2.34 2.36 1r6nA1 ASP 126 H 0.03 0.01 -0.53 -0.55 8.40 7.36 1r6nA1 ASP 126 HA 0.01 0.16 0.67 -0.75 4.63 4.72 1r6nA1 ASP 126 HB2 0.01 0.04 0.15 -0.04 2.71 2.88 1r6nA1 ASP 126 HB3 0.01 -0.02 0.04 -0.04 2.70 2.69 1r6nA1 ASN 127 H 0.06 0.84 -0.16 -0.55 8.53 8.73 1r6nA1 ASN 127 HA 0.08 0.21 0.90 -0.75 4.76 5.20 1r6nA1 ASN 127 HB2 0.12 -0.03 0.29 -0.04 2.88 3.21 1r6nA1 ASN 127 HB3 0.25 -0.26 0.50 -0.04 2.79 3.24 1r6nA1 ASN 127 HD21 0.08 0.04 0.09 -0.04 7.03 7.20 1r6nA1 ASN 127 HD22 0.10 -0.09 0.10 -0.04 7.74 7.81 1r6nA1 VAL 128 H 0.03 0.26 -0.25 -0.55 8.24 7.73 1r6nA1 VAL 128 HA 0.05 0.34 1.24 -0.75 4.13 5.01 1r6nA1 VAL 128 HB -0.01 0.01 0.09 -0.04 2.12 2.16 1r6nA1 VAL 128 HG13 -0.03 -0.02 -0.25 -0.04 0.97 0.64 1r6nA1 VAL 128 HG23 0.01 -0.01 -0.17 -0.04 0.95 0.74 1r6nA1 MET 129 H 0.09 0.56 0.34 -0.55 8.47 8.91 1r6nA1 MET 129 HA -0.16 0.17 0.90 -0.75 4.52 4.67 1r6nA1 MET 129 HB2 0.38 0.00 0.12 -0.04 2.15 2.61 1r6nA1 MET 129 HB3 -0.37 0.03 -0.02 -0.04 2.03 1.63 1r6nA1 MET 129 HG2 -0.21 0.00 -0.12 -0.04 2.63 2.26 1r6nA1 MET 129 HG3 -0.23 -0.01 -0.02 -0.04 2.56 2.26 1r6nA1 MET 129 HE3 -0.28 0.01 -0.04 -0.04 2.10 1.75 1r6nA1 GLU 130 H -0.35 0.19 0.22 -0.55 8.60 8.11 1r6nA1 GLU 130 HA -0.12 0.31 1.08 -0.75 4.29 4.80 1r6nA1 GLU 130 HB2 -0.15 -0.02 0.10 -0.04 2.09 1.98 1r6nA1 GLU 130 HB3 -0.13 0.01 -0.05 -0.04 1.99 1.77 1r6nA1 GLU 130 HG2 -0.05 -0.01 -0.03 -0.04 2.34 2.21 1r6nA1 GLU 130 HG3 -0.07 0.01 -0.15 -0.04 2.34 2.09 1r6nA1 TYR 131 H 0.05 0.56 0.40 -0.55 8.29 8.75 1r6nA1 TYR 131 HA 0.03 0.19 0.88 -0.75 4.56 4.90 1r6nA1 TYR 131 HB2 0.07 -0.02 -0.06 -0.04 3.06 3.00 1r6nA1 TYR 131 HB3 0.07 0.01 0.08 -0.04 2.98 3.11 1r6nA1 TYR 131 HD2 0.06 0.08 -0.12 -0.04 7.15 7.12 1r6nA1 TYR 131 HE2 0.07 -0.00 -0.11 -0.04 6.85 6.76 1r6nA1 VAL 132 H 0.14 0.22 0.16 -0.55 8.24 8.20 1r6nA1 VAL 132 HA -0.19 0.42 1.11 -0.75 4.13 4.72 1r6nA1 VAL 132 HB -0.21 0.06 0.03 -0.04 2.12 1.95 1r6nA1 VAL 132 HG13 -1.40 -0.02 -0.20 -0.04 0.97 -0.69 1r6nA1 VAL 132 HG23 -0.14 -0.01 -0.21 -0.04 0.95 0.55 1r6nA1 VAL 133 H -0.31 0.54 0.29 -0.55 8.24 8.21 1r6nA1 VAL 133 HA 0.04 0.15 0.80 -0.75 4.13 4.37 1r6nA1 VAL 133 HB -0.14 -0.01 -0.15 -0.04 2.12 1.77 1r6nA1 VAL 133 HG13 -0.13 0.03 -0.10 -0.04 0.97 0.73 1r6nA1 VAL 133 HG23 -0.11 0.01 -0.24 -0.04 0.95 0.56 1r6nA1 TRP 134 H 0.30 0.19 0.02 -0.55 7.97 7.93 1r6nA1 TRP 134 HA 0.00 0.19 0.80 -0.75 4.62 4.85 1r6nA1 TRP 134 HB2 -0.04 -0.01 -0.06 -0.04 3.23 3.08 1r6nA1 TRP 134 HB3 -0.00 0.09 -0.08 -0.04 3.23 3.19 1r6nA1 TRP 134 HD1 -0.31 -0.03 -0.05 -0.04 7.22 6.80 1r6nA1 TRP 134 HE1 -0.04 0.36 -0.04 -0.04 10.20 10.44 1r6nA1 TRP 134 HE3 0.03 0.04 -0.60 -0.04 7.59 7.01 1r6nA1 TRP 134 HZ2 0.04 0.04 -0.13 -0.04 7.44 7.34 1r6nA1 TRP 134 HZ3 0.05 -0.13 -0.19 -0.04 7.13 6.81 1r6nA1 TRP 134 HH2 0.05 -0.04 -0.12 -0.04 7.19 7.05 1r6nA1 THR 135 H 0.05 0.67 0.37 -0.55 8.28 8.83 1r6nA1 THR 135 HA -0.09 -0.02 0.52 -0.75 4.39 4.04 1r6nA1 THR 135 HB -0.42 0.01 0.19 -0.04 4.32 4.06 1r6nA1 THR 135 HG23 -0.41 -0.02 0.03 -0.04 1.22 0.77 1r6nA1 HIS 136 H 0.07 0.39 0.04 -0.55 8.41 8.36 1r6nA1 HIS 136 HA -0.09 0.39 1.12 -0.75 4.63 5.29 1r6nA1 HIS 136 HB2 0.10 -0.13 0.07 -0.04 3.26 3.26 1r6nA1 HIS 136 HB3 -0.23 0.02 -0.03 -0.04 3.20 2.92 1r6nA1 HIS 136 HD2 0.02 -0.07 -0.11 -0.04 6.97 6.76 1r6nA1 HIS 136 HE1 0.01 -0.01 -0.05 -0.04 7.75 7.65 1r6nA1 ILE 137 H -0.15 0.59 0.26 -0.55 8.25 8.40 1r6nA1 ILE 137 HA -0.01 0.30 1.06 -0.75 4.18 4.79 1r6nA1 ILE 137 HB -0.19 -0.07 -0.05 -0.04 1.89 1.53 1r6nA1 ILE 137 HG12 -0.18 0.10 -0.07 -0.04 1.49 1.30 1r6nA1 ILE 137 HG13 0.06 -0.05 -0.50 -0.04 1.21 0.68 1r6nA1 ILE 137 HG23 -0.39 0.01 -0.23 -0.04 0.93 0.29 1r6nA1 ILE 137 HD13 -0.06 -0.02 -0.14 -0.04 0.88 0.61 1r6nA1 TYR 138 H 0.34 0.80 0.21 -0.55 8.29 9.09 1r6nA1 TYR 138 HA 0.09 0.31 1.03 -0.75 4.56 5.23 1r6nA1 TYR 138 HB2 0.40 -0.09 0.14 -0.04 3.06 3.47 1r6nA1 TYR 138 HB3 0.38 -0.01 -0.06 -0.04 2.98 3.25 1r6nA1 TYR 138 HD2 -0.08 0.08 -0.30 -0.04 7.15 6.82 1r6nA1 TYR 138 HE2 -0.13 -0.02 -0.20 -0.04 6.85 6.45 1r6nA1 LEU 139 H 0.07 0.62 0.29 -0.55 8.37 8.81 1r6nA1 LEU 139 HA -0.08 0.15 0.78 -0.75 4.35 4.45 1r6nA1 LEU 139 HB2 -0.06 -0.07 0.07 -0.04 1.64 1.55 1r6nA1 LEU 139 HB3 -0.12 0.06 0.03 -0.04 1.64 1.56 1r6nA1 LEU 139 HG -0.25 0.01 -0.14 -0.04 1.64 1.21 1r6nA1 LEU 139 HD13 -0.11 -0.02 -0.11 -0.04 0.93 0.65 1r6nA1 LEU 139 HD23 -0.54 0.02 -0.12 -0.04 0.89 0.21 1r6nA1 GLN 140 H -0.34 0.21 0.21 -0.55 8.47 8.01 1r6nA1 GLN 140 HA -1.27 0.19 0.74 -0.75 4.36 3.26 1r6nA1 GLN 140 HB2 -0.99 0.05 0.06 -0.04 2.15 1.23 1r6nA1 GLN 140 HB3 -0.43 -0.02 0.03 -0.04 2.02 1.56 1r6nA1 GLN 140 HG2 -0.58 -0.10 -0.25 -0.04 2.40 1.43 1r6nA1 GLN 140 HG3 -1.80 0.03 -0.14 -0.04 2.39 0.43 1r6nA1 GLN 140 HE21 0.21 -0.04 -0.04 -0.04 6.97 7.06 1r6nA1 GLN 140 HE22 0.05 0.03 -0.11 -0.04 7.69 7.61 1r6nA1 ASP 141 H -0.53 0.68 0.11 -0.55 8.40 8.10 1r6nA1 ASP 141 HA -0.16 0.11 0.71 -0.75 4.63 4.53 1r6nA1 ASP 141 HB2 -0.11 0.05 -0.25 -0.04 2.71 2.36 1r6nA1 ASP 141 HB3 -0.10 -0.07 0.06 -0.04 2.70 2.56 1r6nA1 ASN 142 H -0.13 0.21 0.00 -0.55 8.53 8.07 1r6nA1 ASN 142 HA -0.06 0.05 0.38 -0.75 4.76 4.37 1r6nA1 ASN 142 HB2 -0.05 0.11 0.19 -0.04 2.88 3.09 1r6nA1 ASN 142 HB3 -0.03 0.03 0.11 -0.04 2.79 2.86 1r6nA1 ASN 142 HD21 -0.03 0.01 -0.05 -0.04 7.03 6.92 1r6nA1 ASN 142 HD22 -0.03 0.03 -0.12 -0.04 7.74 7.58 1r6nA1 ASP 143 H -0.05 0.23 0.44 -0.55 8.40 8.48 1r6nA1 ASP 143 HA 0.01 0.17 0.69 -0.75 4.63 4.74 1r6nA1 ASP 143 HB2 0.01 -0.06 -0.13 -0.04 2.71 2.48 1r6nA1 ASP 143 HB3 0.04 -0.00 0.03 -0.04 2.70 2.73 1r6nA1 SER 144 H -0.09 0.69 0.28 -0.55 8.46 8.80 1r6nA1 SER 144 HA 0.20 0.22 0.91 -0.75 4.49 5.06 1r6nA1 SER 144 HB2 0.10 -0.00 0.13 -0.04 3.95 4.14 1r6nA1 SER 144 HB3 0.05 -0.02 0.07 -0.04 3.93 3.99 1r6nA1 TRP 145 H 0.41 0.17 0.18 -0.55 7.97 8.18 1r6nA1 TRP 145 HA 0.15 0.34 1.06 -0.75 4.62 5.40 1r6nA1 TRP 145 HB2 0.38 -0.08 0.01 -0.04 3.23 3.50 1r6nA1 TRP 145 HB3 0.31 0.02 -0.12 -0.04 3.23 3.40 1r6nA1 TRP 145 HD1 0.12 0.04 -0.37 -0.04 7.22 6.96 1r6nA1 TRP 145 HE1 0.09 0.00 -0.42 -0.04 10.20 9.84 1r6nA1 TRP 145 HE3 0.25 -0.04 -0.46 -0.04 7.59 7.30 1r6nA1 TRP 145 HZ2 0.28 0.01 -0.05 -0.04 7.44 7.65 1r6nA1 TRP 145 HZ3 0.17 0.14 -0.08 -0.04 7.13 7.32 1r6nA1 TRP 145 HH2 0.20 0.01 -0.11 -0.04 7.19 7.24 1r6nA1 VAL 146 H 0.24 0.72 0.28 -0.55 8.24 8.94 1r6nA1 VAL 146 HA 0.27 0.13 1.00 -0.75 4.13 4.77 1r6nA1 VAL 146 HB 0.05 -0.01 0.07 -0.04 2.12 2.19 1r6nA1 VAL 146 HG13 0.07 0.00 -0.13 -0.04 0.97 0.87 1r6nA1 VAL 146 HG23 0.08 -0.00 -0.20 -0.04 0.95 0.78 1r6nA1 LYS 147 H 0.10 0.15 0.18 -0.55 8.42 8.30 1r6nA1 LYS 147 HA -0.42 0.32 1.01 -0.75 4.32 4.47 1r6nA1 LYS 147 HB2 -0.90 -0.05 0.03 -0.04 1.87 0.91 1r6nA1 LYS 147 HB3 -0.08 -0.04 0.18 -0.04 1.79 1.80 1r6nA1 LYS 147 HG2 -0.23 0.06 -0.12 -0.04 1.46 1.13 1r6nA1 LYS 147 HG3 -0.87 0.03 -0.01 -0.04 1.46 0.57 1r6nA1 LYS 147 HD2 -0.33 -0.03 -0.04 -0.04 1.69 1.25 1r6nA1 LYS 147 HD3 -0.04 -0.03 -0.02 -0.04 1.68 1.56 1r6nA1 LYS 147 HE2 -0.30 0.02 -0.04 -0.04 2.99 2.64 1r6nA1 LYS 147 HE3 -0.49 -0.01 -0.05 -0.04 2.99 2.40 1r6nA1 VAL 148 H -0.22 0.69 0.44 -0.55 8.24 8.60 1r6nA1 VAL 148 HA 0.01 0.17 1.01 -0.75 4.13 4.56 1r6nA1 VAL 148 HB 0.09 0.08 0.21 -0.04 2.12 2.46 1r6nA1 VAL 148 HG13 0.03 -0.03 -0.23 -0.04 0.97 0.70 1r6nA1 VAL 148 HG23 -0.19 0.03 -0.12 -0.04 0.95 0.63 1r6nA1 THR 149 H 0.07 0.16 0.31 -0.55 8.28 8.27 1r6nA1 THR 149 HA 0.03 0.41 1.07 -0.75 4.39 5.15 1r6nA1 THR 149 HB 0.03 -0.05 0.05 -0.04 4.32 4.30 1r6nA1 THR 149 HG23 -0.01 0.06 0.25 -0.04 1.22 1.48 1r6nA1 SER 150 H 0.01 0.23 0.26 -0.55 8.46 8.42 1r6nA1 SER 150 HA -0.00 0.24 1.25 -0.75 4.49 5.22 1r6nA1 SER 150 HB2 0.03 -0.01 -0.02 -0.04 3.95 3.90 1r6nA1 SER 150 HB3 -0.02 -0.04 0.16 -0.04 3.93 3.99 1r6nA1 SER 151 H -0.63 0.57 0.41 -0.55 8.46 8.26 1r6nA1 SER 151 HA -0.31 0.13 0.65 -0.75 4.49 4.20 1r6nA1 SER 151 HB2 -1.28 -0.04 -0.13 -0.04 3.95 2.45 1r6nA1 SER 151 HB3 -0.29 -0.03 0.07 -0.04 3.93 3.64 1r6nA1 VAL 152 H -0.31 0.28 0.16 -0.55 8.24 7.82 1r6nA1 VAL 152 HA -0.32 0.28 1.00 -0.75 4.13 4.33 1r6nA1 VAL 152 HB -1.07 -0.03 -0.03 -0.04 2.12 0.95 1r6nA1 VAL 152 HG13 0.01 0.01 -0.18 -0.04 0.97 0.77 1r6nA1 VAL 152 HG23 -0.58 -0.01 -0.30 -0.04 0.95 0.01 1r6nA1 ASP 153 H 0.09 0.53 0.25 -0.55 8.40 8.73 1r6nA1 ASP 153 HA 0.19 0.21 0.58 -0.75 4.63 4.86 1r6nA1 ASP 153 HB2 0.17 -0.08 0.18 -0.04 2.71 2.93 1r6nA1 ASP 153 HB3 0.23 0.13 -0.08 -0.04 2.70 2.94 1r6nA1 ALA 154 H 0.18 0.19 0.09 -0.55 8.40 8.31 1r6nA1 ALA 154 HA 0.40 0.14 0.24 -0.75 4.34 4.36 1r6nA1 ALA 154 HB3 0.08 0.02 -0.01 -0.04 1.41 1.46 1r6nA1 LYS 155 H 0.22 -0.00 -0.33 -0.55 8.42 7.75 1r6nA1 LYS 155 HA 0.35 0.14 0.66 -0.75 4.32 4.73 1r6nA1 LYS 155 HB2 0.06 -0.00 -0.01 -0.04 1.87 1.87 1r6nA1 LYS 155 HB3 -0.25 -0.00 -0.03 -0.04 1.79 1.48 1r6nA1 LYS 155 HG2 -0.02 0.02 -0.00 -0.04 1.46 1.42 1r6nA1 LYS 155 HG3 0.10 -0.01 -0.12 -0.04 1.46 1.39 1r6nA1 LYS 155 HD2 -0.01 0.04 -0.02 -0.04 1.69 1.66 1r6nA1 LYS 155 HD3 0.04 -0.04 -0.02 -0.04 1.68 1.61 1r6nA1 LYS 155 HE2 -0.16 -0.01 -0.06 -0.04 2.99 2.72 1r6nA1 LYS 155 HE3 -0.16 0.01 -0.03 -0.04 2.99 2.77 1r6nA1 GLY 156 H 0.02 0.15 -0.12 -0.55 8.43 7.93 1r6nA1 GLY 156 HA2 -2.60 0.03 0.20 -0.51 4.01 1.13 1r6nA1 GLY 156 HA3 -0.48 0.24 0.70 -0.51 4.01 3.96 1r6nA1 ILE 157 H -0.51 0.40 0.29 -0.55 8.25 7.89 1r6nA1 ILE 157 HA -0.44 0.27 1.03 -0.75 4.18 4.29 1r6nA1 ILE 157 HB -0.63 -0.06 0.09 -0.04 1.89 1.24 1r6nA1 ILE 157 HG12 -0.20 0.04 -0.16 -0.04 1.49 1.13 1r6nA1 ILE 157 HG13 -0.34 -0.12 -0.16 -0.04 1.21 0.55 1r6nA1 ILE 157 HG23 -0.49 0.06 0.01 -0.04 0.93 0.47 1r6nA1 ILE 157 HD13 -0.00 0.02 -0.23 -0.04 0.88 0.63 1r6nA1 TYR 158 H -0.73 0.56 0.34 -0.55 8.29 7.91 1r6nA1 TYR 158 HA -0.48 0.12 0.87 -0.75 4.56 4.31 1r6nA1 TYR 158 HB2 -0.70 0.09 -0.23 -0.04 3.06 2.17 1r6nA1 TYR 158 HB3 -1.53 -0.07 -0.51 -0.04 2.98 0.83 1r6nA1 TYR 158 HD2 -0.46 0.05 -0.52 -0.04 7.15 6.17 1r6nA1 TYR 158 HE2 -0.10 -0.01 -0.30 -0.04 6.85 6.40 1r6nA1 TYR 159 H -0.20 0.51 0.35 -0.55 8.29 8.39 1r6nA1 TYR 159 HA 0.05 0.32 1.10 -0.75 4.56 5.28 1r6nA1 TYR 159 HB2 0.08 0.08 -0.00 -0.04 3.06 3.18 1r6nA1 TYR 159 HB3 0.21 -0.02 -0.13 -0.04 2.98 3.00 1r6nA1 TYR 159 HD2 0.16 0.00 -0.29 -0.04 7.15 6.98 1r6nA1 TYR 159 HE2 0.02 -0.01 -0.13 -0.04 6.85 6.69 1r6nA1 THR 160 H 0.23 0.43 0.26 -0.55 8.28 8.66 1r6nA1 THR 160 HA 0.14 0.33 1.15 -0.75 4.39 5.25 1r6nA1 THR 160 HB 0.13 -0.04 0.11 -0.04 4.32 4.48 1r6nA1 THR 160 HG23 0.09 -0.02 -0.28 -0.04 1.22 0.98 1r6nA1 CYS 161 H 0.19 0.61 0.11 -0.55 8.50 8.86 1r6nA1 CYS 161 HA 0.15 0.14 0.86 -0.75 4.58 4.99 1r6nA1 CYS 161 HB2 0.26 0.02 -0.12 -0.04 2.97 3.10 1r6nA1 CYS 161 HB3 0.20 -0.04 0.12 -0.04 2.97 3.21 1r6nA1 GLY 162 H 0.11 0.19 0.04 -0.55 8.43 8.23 1r6nA1 GLY 162 HA2 0.08 0.05 0.33 -0.51 4.01 3.96 1r6nA1 GLY 162 HA3 0.14 0.01 0.50 -0.51 4.01 4.15 1r6nA1 GLN 163 H -0.05 0.12 0.23 -0.55 8.47 8.23 1r6nA1 GLN 163 HA -0.07 0.17 0.66 -0.75 4.36 4.36 1r6nA1 GLN 163 HB2 -0.45 0.01 0.05 -0.04 2.15 1.71 1r6nA1 GLN 163 HB3 -0.21 0.01 0.12 -0.04 2.02 1.90 1r6nA1 GLN 163 HG2 -0.09 -0.07 0.00 -0.04 2.40 2.21 1r6nA1 GLN 163 HG3 -0.13 0.01 0.01 -0.04 2.39 2.24 1r6nA1 GLN 163 HE21 -0.01 0.02 -0.10 -0.04 6.97 6.84 1r6nA1 GLN 163 HE22 -0.01 -0.08 -0.19 -0.04 7.69 7.37 1r6nA1 PHE 164 H 0.17 0.38 -0.05 -0.55 8.34 8.28 1r6nA1 PHE 164 HA -0.03 0.10 0.69 -0.75 4.62 4.62 1r6nA1 PHE 164 HB2 0.01 0.11 0.14 -0.04 3.15 3.37 1r6nA1 PHE 164 HB3 -0.03 0.02 -0.06 -0.04 3.06 2.94 1r6nA1 PHE 164 HD2 0.00 0.09 0.06 -0.04 7.28 7.39 1r6nA1 PHE 164 HE2 0.00 -0.00 -0.00 -0.04 7.38 7.33 1r6nA1 PHE 164 HZ 0.00 0.00 -0.01 -0.04 7.32 7.27 1r6nA1 LYS 165 H 0.03 0.20 0.15 -0.55 8.42 8.25 1r6nA1 LYS 165 HA -0.12 0.29 0.89 -0.75 4.32 4.63 1r6nA1 LYS 165 HB2 -0.16 -0.03 0.10 -0.04 1.87 1.74 1r6nA1 LYS 165 HB3 -0.65 -0.03 -0.14 -0.04 1.79 0.92 1r6nA1 LYS 165 HG2 -0.30 0.04 -0.19 -0.04 1.46 0.98 1r6nA1 LYS 165 HG3 -0.16 0.05 -0.23 -0.04 1.46 1.08 1r6nA1 LYS 165 HD2 -0.30 -0.03 -0.08 -0.04 1.69 1.24 1r6nA1 LYS 165 HD3 -1.20 -0.04 -0.16 -0.04 1.68 0.24 1r6nA1 LYS 165 HE2 -0.13 0.01 -0.13 -0.04 2.99 2.69 1r6nA1 LYS 165 HE3 -0.12 0.05 -0.11 -0.04 2.99 2.78 1r6nA1 THR 166 H -0.39 0.62 0.23 -0.55 8.28 8.20 1r6nA1 THR 166 HA -0.09 0.15 0.96 -0.75 4.39 4.67 1r6nA1 THR 166 HB -1.31 -0.01 0.09 -0.04 4.32 3.05 1r6nA1 THR 166 HG23 -0.08 0.01 -0.17 -0.04 1.22 0.94 1r6nA1 TYR 167 H 0.19 0.17 0.10 -0.55 8.29 8.20 1r6nA1 TYR 167 HA -0.11 0.23 0.90 -0.75 4.56 4.83 1r6nA1 TYR 167 HB2 -0.10 -0.03 0.07 -0.04 3.06 2.96 1r6nA1 TYR 167 HB3 -0.17 0.03 -0.09 -0.04 2.98 2.71 1r6nA1 TYR 167 HD2 -0.19 0.04 -0.16 -0.04 7.15 6.80 1r6nA1 TYR 167 HE2 -0.16 -0.04 -0.24 -0.04 6.85 6.36 1r6nA1 TYR 168 H -0.36 0.43 0.25 -0.55 8.29 8.06 1r6nA1 TYR 168 HA 0.05 0.20 0.91 -0.75 4.56 4.97 1r6nA1 TYR 168 HB2 0.10 -0.06 0.09 -0.04 3.06 3.16 1r6nA1 TYR 168 HB3 0.13 0.01 -0.04 -0.04 2.98 3.04 1r6nA1 TYR 168 HD2 0.20 0.00 -0.17 -0.04 7.15 7.14 1r6nA1 TYR 168 HE2 0.20 0.13 -0.15 -0.04 6.85 6.98 1r6nA1 VAL 169 H -0.13 0.26 -0.03 -0.55 8.24 7.78 1r6nA1 VAL 169 HA -0.02 0.15 0.55 -0.75 4.13 4.06 1r6nA1 VAL 169 HB -0.34 -0.17 0.11 -0.04 2.12 1.69 1r6nA1 VAL 169 HG13 -0.36 -0.00 -0.17 -0.04 0.97 0.40 1r6nA1 VAL 169 HG23 0.12 0.02 -0.15 -0.04 0.95 0.90 1r6nA1 ASN 170 H -0.07 0.25 0.06 -0.55 8.53 8.23 1r6nA1 ASN 170 HA -0.21 0.23 0.89 -0.75 4.76 4.92 1r6nA1 ASN 170 HB2 -0.07 0.11 0.01 -0.04 2.88 2.89 1r6nA1 ASN 170 HB3 -0.05 -0.00 0.19 -0.04 2.79 2.88 1r6nA1 ASN 170 HD21 -0.08 0.03 0.01 -0.04 7.03 6.96 1r6nA1 ASN 170 HD22 -0.09 0.08 0.01 -0.04 7.74 7.70 1r6nA1 PHE 171 H -0.29 0.71 0.29 -0.55 8.34 8.50 1r6nA1 PHE 171 HA -0.44 0.06 0.36 -0.75 4.62 3.84 1r6nA1 PHE 171 HB2 -0.15 0.17 -0.05 -0.04 3.15 3.08 1r6nA1 PHE 171 HB3 -1.53 -0.01 -0.07 -0.04 3.06 1.40 1r6nA1 PHE 171 HD2 -0.10 0.09 -0.36 -0.04 7.28 6.87 1r6nA1 PHE 171 HE2 -0.27 0.09 -0.19 -0.04 7.38 6.97 1r6nA1 PHE 171 HZ -0.13 0.01 -0.26 -0.04 7.32 6.90 1r6nA1 ASN 172 H -0.04 0.12 -0.15 -0.55 8.53 7.92 1r6nA1 ASN 172 HA 0.00 0.14 0.48 -0.75 4.76 4.62 1r6nA1 ASN 172 HB2 0.23 0.03 0.09 -0.04 2.88 3.18 1r6nA1 ASN 172 HB3 0.05 -0.01 0.02 -0.04 2.79 2.82 1r6nA1 ASN 172 HD21 0.18 0.03 -0.00 -0.04 7.03 7.20 1r6nA1 ASN 172 HD22 0.27 -0.00 0.01 -0.04 7.74 7.98 1r6nA1 LYS 173 H -0.04 0.08 -0.17 -0.55 8.42 7.73 1r6nA1 LYS 173 HA -0.03 0.09 0.40 -0.75 4.32 4.02 1r6nA1 LYS 173 HB2 -0.03 0.05 0.12 -0.04 1.87 1.97 1r6nA1 LYS 173 HB3 -0.04 0.06 -0.05 -0.04 1.79 1.73 1r6nA1 LYS 173 HG2 -0.03 0.04 0.02 -0.04 1.46 1.45 1r6nA1 LYS 173 HG3 -0.03 -0.08 0.03 -0.04 1.46 1.35 1r6nA1 LYS 173 HD2 -0.02 -0.02 0.01 -0.04 1.69 1.62 1r6nA1 LYS 173 HD3 -0.02 0.04 -0.01 -0.04 1.68 1.66 1r6nA1 LYS 173 HE2 -0.02 0.01 -0.01 -0.04 2.99 2.93 1r6nA1 LYS 173 HE3 -0.02 -0.03 -0.00 -0.04 2.99 2.90 1r6nA1 GLU 174 H -0.04 0.36 -0.22 -0.55 8.60 8.15 1r6nA1 GLU 174 HA -0.06 0.06 0.30 -0.75 4.29 3.83 1r6nA1 GLU 174 HB2 0.09 0.11 0.03 -0.04 2.09 2.28 1r6nA1 GLU 174 HB3 0.37 -0.01 -0.04 -0.04 1.99 2.27 1r6nA1 GLU 174 HG2 0.03 0.32 0.06 -0.04 2.34 2.71 1r6nA1 GLU 174 HG3 0.01 -0.04 -0.11 -0.04 2.34 2.16 1r6nA1 ALA 175 H -0.09 0.30 -0.49 -0.55 8.40 7.57 1r6nA1 ALA 175 HA -0.23 -0.04 0.39 -0.75 4.34 3.71 1r6nA1 ALA 175 HB3 0.16 0.09 0.09 -0.04 1.41 1.70 1r6nA1 GLN 176 H -0.06 0.39 -0.12 -0.55 8.47 8.14 1r6nA1 GLN 176 HA -0.06 0.06 0.31 -0.75 4.36 3.91 1r6nA1 GLN 176 HB2 -0.08 0.13 0.08 -0.04 2.15 2.24 1r6nA1 GLN 176 HB3 -0.06 -0.04 0.13 -0.04 2.02 2.01 1r6nA1 GLN 176 HG2 0.00 -0.03 0.01 -0.04 2.40 2.35 1r6nA1 GLN 176 HG3 0.01 0.14 0.09 -0.04 2.39 2.59 1r6nA1 GLN 176 HE21 0.01 -0.04 -0.04 -0.04 6.97 6.85 1r6nA1 GLN 176 HE22 0.03 -0.01 -0.04 -0.04 7.69 7.63 1r6nA1 LYS 177 H -0.33 0.18 -1.05 -0.55 8.42 6.66 1r6nA1 LYS 177 HA -0.31 0.18 1.01 -0.75 4.32 4.44 1r6nA1 LYS 177 HB2 -0.76 0.08 0.08 -0.04 1.87 1.23 1r6nA1 LYS 177 HB3 -1.07 -0.06 0.01 -0.04 1.79 0.63 1r6nA1 LYS 177 HG2 -0.25 -0.01 -0.03 -0.04 1.46 1.13 1r6nA1 LYS 177 HG3 -0.22 0.03 -0.27 -0.04 1.46 0.96 1r6nA1 LYS 177 HD2 -0.23 -0.02 -0.04 -0.04 1.69 1.36 1r6nA1 LYS 177 HD3 -0.12 -0.05 -0.07 -0.04 1.68 1.41 1r6nA1 LYS 177 HE2 -0.12 0.10 -0.39 -0.04 2.99 2.54 1r6nA1 LYS 177 HE3 -0.18 -0.00 -0.13 -0.04 2.99 2.64 1r6nA1 TYR 178 H -0.49 0.29 0.26 -0.55 8.29 7.79 1r6nA1 TYR 178 HA -0.17 0.19 0.96 -0.75 4.56 4.78 1r6nA1 TYR 178 HB2 -0.92 -0.02 0.02 -0.04 3.06 2.09 1r6nA1 TYR 178 HB3 -0.25 -0.05 0.15 -0.04 2.98 2.78 1r6nA1 TYR 178 HD2 -0.20 0.03 -0.02 -0.04 7.15 6.92 1r6nA1 TYR 178 HE2 0.01 -0.04 -0.02 -0.04 6.85 6.76 1r6nA1 GLY 179 H -0.23 0.69 0.31 -0.55 8.43 8.65 1r6nA1 GLY 179 HA2 0.02 0.14 0.96 -0.51 4.01 4.63 1r6nA1 GLY 179 HA3 0.03 -0.07 0.38 -0.51 4.01 3.84 1r6nA1 SER 180 H 0.07 -0.12 0.22 -0.55 8.46 8.08 1r6nA1 SER 180 HA 0.01 0.25 0.85 -0.75 4.49 4.85 1r6nA1 SER 180 HB2 0.00 -0.00 0.04 -0.04 3.95 3.95 1r6nA1 SER 180 HB3 0.01 0.07 -0.07 -0.04 3.93 3.90 1r6nA1 THR 181 H 0.07 -0.11 0.22 -0.55 8.28 7.91 1r6nA1 THR 181 HA -0.05 0.26 0.84 -0.75 4.39 4.68 1r6nA1 THR 181 HB -0.05 -0.05 0.13 -0.04 4.32 4.31 1r6nA1 THR 181 HG23 -0.60 -0.02 0.08 -0.04 1.22 0.64 1r6nA1 ASN 182 H -0.14 0.19 0.06 -0.55 8.53 8.10 1r6nA1 ASN 182 HA 0.34 0.21 0.77 -0.75 4.76 5.34 1r6nA1 ASN 182 HB2 0.08 0.00 0.11 -0.04 2.88 3.03 1r6nA1 ASN 182 HB3 0.12 -0.00 0.20 -0.04 2.79 3.06 1r6nA1 ASN 182 HD21 0.09 0.03 -0.05 -0.04 7.03 7.06 1r6nA1 ASN 182 HD22 0.08 -0.01 -0.00 -0.04 7.74 7.77 1r6nA1 HIS 183 H 0.19 0.15 -0.42 -0.55 8.41 7.79 1r6nA1 HIS 183 HA -0.27 0.18 0.85 -0.75 4.63 4.63 1r6nA1 HIS 183 HB2 0.03 -0.05 0.10 -0.04 3.26 3.30 1r6nA1 HIS 183 HB3 -0.06 0.08 0.00 -0.04 3.20 3.19 1r6nA1 HIS 183 HD2 -0.01 0.05 -0.01 -0.04 6.97 6.95 1r6nA1 HIS 183 HE1 -0.04 0.04 -0.06 -0.04 7.75 7.66 1r6nA1 TRP 184 H -0.42 0.22 0.23 -0.55 7.97 7.45 1r6nA1 TRP 184 HA -0.05 0.16 0.74 -0.75 4.62 4.71 1r6nA1 TRP 184 HB2 -0.44 0.08 -0.03 -0.04 3.23 2.81 1r6nA1 TRP 184 HB3 -0.05 0.01 -0.18 -0.04 3.23 2.97 1r6nA1 TRP 184 HD1 -0.25 0.02 -0.46 -0.04 7.22 6.49 1r6nA1 TRP 184 HE1 0.15 0.25 -0.04 -0.04 10.20 10.52 1r6nA1 TRP 184 HE3 0.17 -0.02 -0.34 -0.04 7.59 7.36 1r6nA1 TRP 184 HZ2 0.18 0.14 0.02 -0.04 7.44 7.74 1r6nA1 TRP 184 HZ3 0.12 0.00 -0.08 -0.04 7.13 7.13 1r6nA1 TRP 184 HH2 0.10 -0.06 -0.11 -0.04 7.19 7.07 1r6nA1 GLU 185 H 0.05 0.54 0.31 -0.55 8.60 8.95 1r6nA1 GLU 185 HA 0.03 0.18 1.01 -0.75 4.29 4.75 1r6nA1 GLU 185 HB2 0.00 -0.01 -0.08 -0.04 2.09 1.96 1r6nA1 GLU 185 HB3 -0.01 -0.05 0.09 -0.04 1.99 1.98 1r6nA1 GLU 185 HG2 -0.00 0.06 -0.23 -0.04 2.34 2.13 1r6nA1 GLU 185 HG3 -0.01 -0.01 -0.08 -0.04 2.34 2.20 1r6nA1 VAL 186 H 0.07 0.61 0.32 -0.55 8.24 8.68 1r6nA1 VAL 186 HA -0.06 0.31 1.12 -0.75 4.13 4.76 1r6nA1 VAL 186 HB 0.20 -0.07 0.07 -0.04 2.12 2.28 1r6nA1 VAL 186 HG13 0.22 0.00 -0.23 -0.04 0.97 0.91 1r6nA1 VAL 186 HG23 0.10 0.02 -0.19 -0.04 0.95 0.83 1r6nA1 CYS 187 H 0.04 0.79 0.34 -0.55 8.50 9.12 1r6nA1 CYS 187 HA -0.01 0.38 1.10 -0.75 4.58 5.30 1r6nA1 CYS 187 HB2 -0.00 -0.07 0.11 -0.04 2.97 2.97 1r6nA1 CYS 187 HB3 -0.02 0.04 -0.08 -0.04 2.97 2.87 1r6nA1 TYR 188 H -0.25 0.58 0.16 -0.55 8.29 8.22 1r6nA1 TYR 188 HA -0.01 0.20 0.78 -0.75 4.56 4.78 1r6nA1 TYR 188 HB2 -0.01 0.06 0.03 -0.04 3.06 3.10 1r6nA1 TYR 188 HB3 0.02 -0.03 -0.13 -0.04 2.98 2.79 1r6nA1 TYR 188 HD2 0.01 -0.01 -0.25 -0.04 7.15 6.86 1r6nA1 TYR 188 HE2 0.02 0.01 -0.14 -0.04 6.85 6.69 1r6nA1 GLY 189 H 0.03 0.19 0.16 -0.55 8.43 8.26 1r6nA1 GLY 189 HA2 -0.02 0.05 0.36 -0.51 4.01 3.89 1r6nA1 GLY 189 HA3 -0.08 0.03 0.56 -0.51 4.01 4.01 1r6nA1 SER 190 H -0.12 0.14 0.20 -0.55 8.46 8.13 1r6nA1 SER 190 HA -0.08 0.20 0.77 -0.75 4.49 4.63 1r6nA1 SER 190 HB2 -0.06 -0.02 0.09 -0.04 3.95 3.92 1r6nA1 SER 190 HB3 -0.06 0.01 0.18 -0.04 3.93 4.03 1r6nA1 THR 191 H -0.33 0.35 -0.10 -0.55 8.28 7.66 1r6nA1 THR 191 HA -0.16 0.15 0.89 -0.75 4.39 4.51 1r6nA1 THR 191 HB -1.00 0.16 0.15 -0.04 4.32 3.60 1r6nA1 THR 191 HG23 -0.16 -0.01 -0.15 -0.04 1.22 0.87 1r6nA1 VAL 192 H -0.09 0.23 0.21 -0.55 8.24 8.04 1r6nA1 VAL 192 HA -0.04 0.48 1.03 -0.75 4.13 4.85 1r6nA1 VAL 192 HB -0.04 -0.04 0.05 -0.04 2.12 2.05 1r6nA1 VAL 192 HG13 -0.01 -0.01 -0.15 -0.04 0.97 0.75 1r6nA1 VAL 192 HG23 -0.05 0.00 -0.27 -0.04 0.95 0.59 1r6nA1 ILE 193 H 0.05 0.50 0.28 -0.55 8.25 8.54 1r6nA1 ILE 193 HA 0.02 0.13 0.76 -0.75 4.18 4.34 1r6nA1 ILE 193 HB 0.10 0.07 -0.11 -0.04 1.89 1.91 1r6nA1 ILE 193 HG12 0.10 -0.02 -0.31 -0.04 1.49 1.21 1r6nA1 ILE 193 HG13 0.04 0.03 0.08 -0.04 1.21 1.32 1r6nA1 ILE 193 HG23 0.22 -0.01 -0.22 -0.04 0.93 0.88 1r6nA1 ILE 193 HD13 0.10 -0.03 -0.00 -0.04 0.88 0.91 1r6nA1 CYS 194 H -0.02 0.17 0.16 -0.55 8.50 8.26 1r6nA1 CYS 194 HA -0.07 0.24 1.19 -0.75 4.58 5.18 1r6nA1 CYS 194 HB2 -0.09 -0.03 0.10 -0.04 2.97 2.91 1r6nA1 CYS 194 HB3 -0.15 0.11 0.11 -0.04 2.97 3.01 1r6nA1 SER 195 H -0.51 0.50 0.36 -0.55 8.46 8.26 1r6nA1 SER 195 HA -0.41 0.06 0.48 -0.75 4.49 3.86 1r6nA1 SER 195 HB2 -1.35 0.08 0.09 -0.04 3.95 2.73 1r6nA1 SER 195 HB3 -2.80 0.05 0.13 -0.04 3.93 1.26 1r6nA1 PRO 196 HA -0.19 0.17 0.43 -0.51 4.44 4.35 1r6nA1 PRO 196 HB2 -0.10 0.03 0.09 -0.04 2.28 2.25 1r6nA1 PRO 196 HB3 -0.10 0.03 0.07 -0.04 2.02 1.98 1r6nA1 PRO 196 HG2 -0.12 0.04 0.09 -0.04 2.03 1.99 1r6nA1 PRO 196 HG3 -0.08 0.01 0.07 -0.04 2.03 1.99 1r6nA1 PRO 196 HD2 -0.24 0.07 0.18 -0.04 3.68 3.65 1r6nA1 PRO 196 HD3 -0.13 0.12 0.17 -0.04 3.65 3.77