============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. PHE 2 1.000 8.874 33.682 16.927 -99.200 -91.000 TYR 8 0.840 -3.694 33.002 12.834 -99.200 -91.000 TRP 10 1.040 2.136 27.257 6.737 -99.200 -91.000 TRP6 10 1.020 3.279 27.268 4.670 -99.200 -91.000 PHE 14 1.000 4.100 30.942 10.907 -99.200 -91.000 PHE 17 1.000 12.735 24.160 5.361 -99.200 -91.000 TYR 18 0.840 10.586 17.183 9.343 -99.200 -91.000 HIS 25 0.900 2.676 22.980 11.606 -99.200 -91.000 PHE 29 1.000 -0.722 29.616 10.681 -99.200 -91.000 HIS 43 0.900 -16.663 29.165 11.197 -99.200 -91.000 HIS 54 0.900 0.267 19.226 13.248 -99.200 -91.000 PHE 55 1.000 -1.767 20.166 18.771 -99.200 -91.000 TYR 67 0.840 12.196 15.949 19.423 -99.200 -91.000 TYR 70 0.840 5.911 11.560 22.631 -99.200 -91.000 HIS 73 0.900 6.328 19.357 19.868 -99.200 -91.000 HIS 77 0.900 1.623 18.669 19.836 -99.200 -91.000 PHE 80 1.000 -4.426 25.505 20.715 -99.200 -91.000 HIS 82 0.900 -8.191 22.030 29.997 -99.200 -91.000 TRP 87 1.040 -13.853 28.637 21.509 -99.200 -91.000 TRP6 87 1.020 -11.686 29.468 21.123 -99.200 -91.000 TYR 93 0.840 -4.190 30.661 24.778 -99.200 -91.000 TRP 97 1.040 -0.619 27.295 22.356 -99.200 -91.000 TRP6 97 1.020 -0.429 25.587 20.723 -99.200 -91.000 HIS 101 0.900 3.381 23.781 19.525 -99.200 -91.000 PHE 107 1.000 10.158 27.099 12.451 -99.200 -91.000 TYR 109 0.840 8.855 18.988 14.676 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hmoA1 GLY 1 HA2 -0.14 -0.08 0.17 -0.51 4.01 3.45 1hmoA1 GLY 1 HA3 -0.16 -0.05 0.12 -0.51 4.01 3.41 1hmoA1 PHE 2 H 0.02 0.05 0.05 -0.55 8.34 7.91 1hmoA1 PHE 2 HA -0.05 0.17 0.74 -0.75 4.62 4.73 1hmoA1 PHE 2 HB2 -0.05 -0.04 -0.02 -0.04 3.15 3.00 1hmoA1 PHE 2 HB3 -0.10 0.02 0.10 -0.04 3.06 3.03 1hmoA1 PHE 2 HD2 -0.12 -0.03 -0.02 -0.04 7.28 7.07 1hmoA1 PHE 2 HE2 -0.12 -0.02 -0.05 -0.04 7.38 7.15 1hmoA1 PHE 2 HZ -0.12 0.03 -0.11 -0.04 7.32 7.08 1hmoA1 PRO 3 HA 0.07 0.03 0.46 -0.51 4.44 4.49 1hmoA1 PRO 3 HB2 0.06 0.02 -0.14 -0.04 2.28 2.19 1hmoA1 PRO 3 HB3 0.04 0.03 0.05 -0.04 2.02 2.10 1hmoA1 PRO 3 HG2 0.04 -0.01 0.03 -0.04 2.03 2.05 1hmoA1 PRO 3 HG3 0.03 0.04 0.05 -0.04 2.03 2.11 1hmoA1 PRO 3 HD2 0.19 0.07 0.21 -0.04 3.68 4.10 1hmoA1 PRO 3 HD3 0.05 0.23 0.21 -0.04 3.65 4.10 1hmoA1 ILE 4 H 0.10 0.12 0.09 -0.55 8.25 8.02 1hmoA1 ILE 4 HA 0.24 0.15 0.68 -0.75 4.18 4.50 1hmoA1 ILE 4 HB 0.13 -0.05 0.12 -0.04 1.89 2.05 1hmoA1 ILE 4 HG12 0.10 0.01 -0.00 -0.04 1.49 1.55 1hmoA1 ILE 4 HG13 0.10 -0.06 -0.04 -0.04 1.21 1.17 1hmoA1 ILE 4 HG23 0.26 0.03 -0.10 -0.04 0.93 1.08 1hmoA1 ILE 4 HD13 0.15 0.03 -0.20 -0.04 0.88 0.82 1hmoA1 PRO 5 HA 0.08 0.00 0.36 -0.51 4.44 4.38 1hmoA1 PRO 5 HB2 -0.05 -0.01 0.08 -0.04 2.28 2.26 1hmoA1 PRO 5 HB3 -0.01 0.00 0.08 -0.04 2.02 2.05 1hmoA1 PRO 5 HG2 -0.16 0.01 0.05 -0.04 2.03 1.89 1hmoA1 PRO 5 HG3 0.16 -0.00 0.05 -0.04 2.03 2.19 1hmoA1 PRO 5 HD2 0.22 0.03 0.17 -0.04 3.68 4.06 1hmoA1 PRO 5 HD3 0.26 0.34 0.24 -0.04 3.65 4.45 1hmoA1 ASP 6 H 0.06 0.22 0.04 -0.55 8.40 8.18 1hmoA1 ASP 6 HA 0.12 -0.10 0.38 -0.75 4.63 4.29 1hmoA1 ASP 6 HB2 0.10 0.11 -0.13 -0.04 2.71 2.75 1hmoA1 ASP 6 HB3 0.06 -0.01 0.09 -0.04 2.70 2.80 1hmoA1 PRO 7 HA 0.10 0.07 0.31 -0.51 4.44 4.41 1hmoA1 PRO 7 HB2 0.07 0.05 -0.12 -0.04 2.28 2.23 1hmoA1 PRO 7 HB3 0.06 0.05 0.06 -0.04 2.02 2.14 1hmoA1 PRO 7 HG2 0.03 -0.01 -0.06 -0.04 2.03 1.95 1hmoA1 PRO 7 HG3 0.03 0.04 0.02 -0.04 2.03 2.09 1hmoA1 PRO 7 HD2 0.03 0.15 0.37 -0.04 3.68 4.19 1hmoA1 PRO 7 HD3 0.04 0.09 0.22 -0.04 3.65 3.95 1hmoA1 TYR 8 H 0.22 0.12 0.02 -0.55 8.29 8.11 1hmoA1 TYR 8 HA 0.12 0.19 0.30 -0.75 4.56 4.41 1hmoA1 TYR 8 HB2 0.09 0.04 0.11 -0.04 3.06 3.25 1hmoA1 TYR 8 HB3 0.09 -0.06 0.20 -0.04 2.98 3.17 1hmoA1 TYR 8 HD2 0.12 0.16 0.03 -0.04 7.15 7.41 1hmoA1 TYR 8 HE2 -0.06 0.02 0.02 -0.04 6.85 6.78 1hmoA1 CYS 9 H -0.11 0.52 0.25 -0.55 8.50 8.62 1hmoA1 CYS 9 HA -0.06 0.04 0.66 -0.75 4.58 4.47 1hmoA1 CYS 9 HB2 -0.04 0.08 -0.11 -0.04 2.97 2.85 1hmoA1 CYS 9 HB3 -0.03 0.03 -0.00 -0.04 2.97 2.92 1hmoA1 TRP 10 H -0.22 0.09 0.13 -0.55 7.97 7.43 1hmoA1 TRP 10 HA -1.66 0.06 0.46 -0.75 4.62 2.72 1hmoA1 TRP 10 HB2 -0.64 -0.01 0.07 -0.04 3.23 2.61 1hmoA1 TRP 10 HB3 -0.31 -0.01 0.05 -0.04 3.23 2.92 1hmoA1 TRP 10 HD1 -0.07 -0.01 -0.13 -0.04 7.22 6.98 1hmoA1 TRP 10 HE1 0.19 0.03 -0.11 -0.04 10.20 10.26 1hmoA1 TRP 10 HE3 -0.12 0.00 -0.43 -0.04 7.59 7.01 1hmoA1 TRP 10 HZ2 0.01 -0.10 -0.17 -0.04 7.44 7.15 1hmoA1 TRP 10 HZ3 -0.04 -0.01 -0.19 -0.04 7.13 6.85 1hmoA1 TRP 10 HH2 -0.03 -0.01 -0.12 -0.04 7.19 6.99 1hmoA1 ASP 11 H -0.83 0.20 0.25 -0.55 8.40 7.47 1hmoA1 ASP 11 HA -0.20 0.20 0.74 -0.75 4.63 4.61 1hmoA1 ASP 11 HB2 -0.15 -0.02 0.12 -0.04 2.71 2.61 1hmoA1 ASP 11 HB3 -0.15 0.18 -0.19 -0.04 2.70 2.50 1hmoA1 ILE 12 H -0.28 0.24 0.14 -0.55 8.25 7.79 1hmoA1 ILE 12 HA -0.79 0.07 0.30 -0.75 4.18 3.00 1hmoA1 ILE 12 HB -0.06 0.04 0.12 -0.04 1.89 1.94 1hmoA1 ILE 12 HG12 -0.10 -0.03 0.09 -0.04 1.49 1.42 1hmoA1 ILE 12 HG13 -0.14 0.06 -0.15 -0.04 1.21 0.94 1hmoA1 ILE 12 HG23 0.11 0.01 0.03 -0.04 0.93 1.04 1hmoA1 ILE 12 HD13 -0.02 0.02 -0.01 -0.04 0.88 0.83 1hmoA1 SER 13 H -0.34 0.06 -0.41 -0.55 8.46 7.22 1hmoA1 SER 13 HA -0.20 0.12 0.47 -0.75 4.49 4.13 1hmoA1 SER 13 HB2 -0.26 0.07 0.11 -0.04 3.95 3.82 1hmoA1 SER 13 HB3 -0.22 -0.05 0.06 -0.04 3.93 3.68 1hmoA1 PHE 14 H -0.54 0.38 -0.26 -0.55 8.34 7.37 1hmoA1 PHE 14 HA -0.08 0.18 0.56 -0.75 4.62 4.53 1hmoA1 PHE 14 HB2 -1.33 0.12 0.12 -0.04 3.15 2.02 1hmoA1 PHE 14 HB3 -0.13 -0.06 0.07 -0.04 3.06 2.90 1hmoA1 PHE 14 HD2 -0.45 -0.07 0.06 -0.04 7.28 6.77 1hmoA1 PHE 14 HE2 -0.22 0.06 0.06 -0.04 7.38 7.24 1hmoA1 PHE 14 HZ -0.03 0.11 0.03 -0.04 7.32 7.38 1hmoA1 ARG 15 H -0.22 0.37 -0.45 -0.55 8.46 7.61 1hmoA1 ARG 15 HA 0.24 -0.11 0.30 -0.75 4.34 4.02 1hmoA1 ARG 15 HB2 -0.34 0.25 0.10 -0.04 1.90 1.86 1hmoA1 ARG 15 HB3 -1.08 -0.07 -0.21 -0.04 1.80 0.40 1hmoA1 ARG 15 HG2 0.08 -0.13 0.00 -0.04 1.67 1.57 1hmoA1 ARG 15 HG3 0.10 -0.03 0.04 -0.04 1.67 1.74 1hmoA1 ARG 15 HD2 -0.03 0.11 0.04 -0.04 3.22 3.29 1hmoA1 ARG 15 HD3 -0.09 -0.02 -0.03 -0.04 3.22 3.04 1hmoA1 THR 16 H 0.07 -0.04 0.18 -0.55 8.28 7.95 1hmoA1 THR 16 HA -0.17 0.36 0.82 -0.75 4.39 4.65 1hmoA1 THR 16 HB 0.44 0.05 0.07 -0.04 4.32 4.83 1hmoA1 THR 16 HG23 0.51 0.05 -0.09 -0.04 1.22 1.65 1hmoA1 PHE 17 H -0.32 -0.00 -0.02 -0.55 8.34 7.44 1hmoA1 PHE 17 HA -0.01 0.01 0.20 -0.75 4.62 4.06 1hmoA1 PHE 17 HB2 -0.21 0.29 0.32 -0.04 3.15 3.50 1hmoA1 PHE 17 HB3 -0.17 -0.03 0.17 -0.04 3.06 3.00 1hmoA1 PHE 17 HD2 -0.08 0.06 -0.15 -0.04 7.28 7.07 1hmoA1 PHE 17 HE2 -0.10 0.03 -0.07 -0.04 7.38 7.20 1hmoA1 PHE 17 HZ -0.07 0.03 -0.06 -0.04 7.32 7.17 1hmoA1 TYR 18 H 0.25 0.08 -0.36 -0.55 8.29 7.71 1hmoA1 TYR 18 HA 0.08 0.20 0.73 -0.75 4.56 4.81 1hmoA1 TYR 18 HB2 0.12 -0.05 0.13 -0.04 3.06 3.22 1hmoA1 TYR 18 HB3 0.05 -0.05 0.06 -0.04 2.98 3.00 1hmoA1 TYR 18 HD2 0.14 -0.02 -0.07 -0.04 7.15 7.17 1hmoA1 TYR 18 HE2 0.14 0.07 -0.01 -0.04 6.85 7.01 1hmoA1 THR 19 H 0.09 0.34 0.08 -0.55 8.28 8.23 1hmoA1 THR 19 HA 0.03 0.04 0.36 -0.75 4.39 4.07 1hmoA1 THR 19 HB 0.00 0.05 0.06 -0.04 4.32 4.39 1hmoA1 THR 19 HG23 0.04 0.04 0.01 -0.04 1.22 1.28 1hmoA1 ILE 20 H 0.07 0.14 -0.12 -0.55 8.25 7.78 1hmoA1 ILE 20 HA -0.01 0.10 0.28 -0.75 4.18 3.80 1hmoA1 ILE 20 HB 0.02 0.04 0.07 -0.04 1.89 1.98 1hmoA1 ILE 20 HG12 0.00 -0.02 0.05 -0.04 1.49 1.48 1hmoA1 ILE 20 HG13 0.01 0.05 -0.00 -0.04 1.21 1.23 1hmoA1 ILE 20 HG23 0.05 0.01 -0.02 -0.04 0.93 0.93 1hmoA1 ILE 20 HD13 0.02 0.02 -0.14 -0.04 0.88 0.73 1hmoA1 ILE 21 H 0.09 0.06 -0.27 -0.55 8.25 7.57 1hmoA1 ILE 21 HA -0.00 0.07 0.49 -0.75 4.18 3.99 1hmoA1 ILE 21 HB 0.19 0.05 0.12 -0.04 1.89 2.21 1hmoA1 ILE 21 HG12 0.02 -0.11 -0.01 -0.04 1.49 1.35 1hmoA1 ILE 21 HG13 -0.07 0.02 0.02 -0.04 1.21 1.14 1hmoA1 ILE 21 HG23 0.08 0.02 -0.11 -0.04 0.93 0.87 1hmoA1 ILE 21 HD13 -0.03 0.03 0.00 -0.04 0.88 0.84 1hmoA1 ASP 22 H 0.04 0.55 -0.06 -0.55 8.40 8.39 1hmoA1 ASP 22 HA 0.12 0.05 0.44 -0.75 4.63 4.49 1hmoA1 ASP 22 HB2 -0.04 0.08 0.07 -0.04 2.71 2.78 1hmoA1 ASP 22 HB3 -0.15 0.01 -0.08 -0.04 2.70 2.43 1hmoA1 ASP 23 H -0.14 0.65 -0.07 -0.55 8.40 8.30 1hmoA1 ASP 23 HA -0.31 0.01 0.55 -0.75 4.63 4.11 1hmoA1 ASP 23 HB2 -0.10 0.07 0.12 -0.04 2.71 2.77 1hmoA1 ASP 23 HB3 -0.12 -0.01 0.02 -0.04 2.70 2.55 1hmoA1 GLU 24 H -0.12 0.50 -0.18 -0.55 8.60 8.25 1hmoA1 GLU 24 HA -0.07 0.03 0.47 -0.75 4.29 3.96 1hmoA1 GLU 24 HB2 -0.13 0.13 0.21 -0.04 2.09 2.25 1hmoA1 GLU 24 HB3 -0.05 -0.05 0.03 -0.04 1.99 1.88 1hmoA1 GLU 24 HG2 0.02 -0.04 0.03 -0.04 2.34 2.31 1hmoA1 GLU 24 HG3 0.00 0.18 0.10 -0.04 2.34 2.59 1hmoA1 HIS 25 H -0.23 0.63 -0.07 -0.55 8.41 8.19 1hmoA1 HIS 25 HA -0.11 0.00 0.41 -0.75 4.63 4.18 1hmoA1 HIS 25 HB2 0.14 0.12 0.17 -0.04 3.26 3.65 1hmoA1 HIS 25 HB3 0.42 -0.06 -0.00 -0.04 3.20 3.52 1hmoA1 HIS 25 HD2 -0.47 -0.05 -0.04 -0.04 6.97 6.37 1hmoA1 HIS 25 HE1 0.36 0.01 -0.04 -0.04 7.75 8.04 1hmoA1 LYS 26 H -0.25 0.52 -0.24 -0.55 8.42 7.89 1hmoA1 LYS 26 HA -0.01 -0.07 0.45 -0.75 4.32 3.94 1hmoA1 LYS 26 HB2 -0.28 0.29 0.15 -0.04 1.87 1.98 1hmoA1 LYS 26 HB3 -0.20 -0.05 0.05 -0.04 1.79 1.55 1hmoA1 LYS 26 HG2 -0.77 -0.08 0.02 -0.04 1.46 0.60 1hmoA1 LYS 26 HG3 -1.40 0.17 0.07 -0.04 1.46 0.26 1hmoA1 LYS 26 HD2 -0.48 0.02 0.04 -0.04 1.69 1.23 1hmoA1 LYS 26 HD3 -0.45 -0.02 -0.01 -0.04 1.68 1.16 1hmoA1 LYS 26 HE2 -1.89 -0.03 -0.12 -0.04 2.99 0.92 1hmoA1 LYS 26 HE3 -1.56 0.03 -0.24 -0.04 2.99 1.18 1hmoA1 THR 27 H -0.05 0.46 -0.37 -0.55 8.28 7.78 1hmoA1 THR 27 HA -0.01 0.01 0.45 -0.75 4.39 4.08 1hmoA1 THR 27 HB -0.03 -0.07 0.11 -0.04 4.32 4.30 1hmoA1 THR 27 HG23 -0.05 0.04 0.06 -0.04 1.22 1.23 1hmoA1 LEU 28 H 0.06 0.42 -0.22 -0.55 8.37 8.08 1hmoA1 LEU 28 HA -0.01 0.02 0.49 -0.75 4.35 4.10 1hmoA1 LEU 28 HB2 -0.02 0.09 0.14 -0.04 1.64 1.81 1hmoA1 LEU 28 HB3 -0.02 -0.04 0.05 -0.04 1.64 1.58 1hmoA1 LEU 28 HG -0.02 0.13 -0.02 -0.04 1.64 1.69 1hmoA1 LEU 28 HD13 0.09 -0.01 -0.02 -0.04 0.93 0.95 1hmoA1 LEU 28 HD23 -0.05 0.01 -0.27 -0.04 0.89 0.54 1hmoA1 PHE 29 H 0.28 0.51 -0.01 -0.55 8.34 8.56 1hmoA1 PHE 29 HA 0.10 0.03 0.43 -0.75 4.62 4.43 1hmoA1 PHE 29 HB2 -0.03 0.06 0.17 -0.04 3.15 3.32 1hmoA1 PHE 29 HB3 -0.13 0.05 -0.06 -0.04 3.06 2.87 1hmoA1 PHE 29 HD2 -0.54 0.14 -0.23 -0.04 7.28 6.60 1hmoA1 PHE 29 HE2 -0.61 0.03 -0.08 -0.04 7.38 6.69 1hmoA1 PHE 29 HZ -1.78 0.04 -0.06 -0.04 7.32 5.48 1hmoA1 ASN 30 H 0.14 0.50 -0.15 -0.55 8.53 8.48 1hmoA1 ASN 30 HA 0.08 0.04 0.50 -0.75 4.76 4.63 1hmoA1 ASN 30 HB2 0.03 0.02 0.14 -0.04 2.88 3.03 1hmoA1 ASN 30 HB3 0.02 0.12 0.15 -0.04 2.79 3.04 1hmoA1 ASN 30 HD21 -0.03 -0.04 -0.09 -0.04 7.03 6.82 1hmoA1 ASN 30 HD22 -0.02 0.07 -0.16 -0.04 7.74 7.59 1hmoA1 GLY 31 H 0.02 0.50 -0.19 -0.55 8.43 8.22 1hmoA1 GLY 31 HA2 -0.06 -0.02 0.43 -0.51 4.01 3.85 1hmoA1 GLY 31 HA3 -0.04 0.06 0.31 -0.51 4.01 3.83 1hmoA1 ILE 32 H 0.06 0.51 -0.15 -0.55 8.25 8.12 1hmoA1 ILE 32 HA -0.04 -0.02 0.51 -0.75 4.18 3.88 1hmoA1 ILE 32 HB 0.21 0.13 0.13 -0.04 1.89 2.32 1hmoA1 ILE 32 HG12 0.03 -0.08 -0.04 -0.04 1.49 1.37 1hmoA1 ILE 32 HG13 0.04 0.08 0.02 -0.04 1.21 1.31 1hmoA1 ILE 32 HG23 -0.25 -0.03 -0.10 -0.04 0.93 0.51 1hmoA1 ILE 32 HD13 0.11 -0.02 -0.17 -0.04 0.88 0.76 1hmoA1 LEU 33 H 0.17 0.71 -0.01 -0.55 8.37 8.70 1hmoA1 LEU 33 HA 0.09 -0.04 0.45 -0.75 4.35 4.10 1hmoA1 LEU 33 HB2 0.24 0.28 0.20 -0.04 1.64 2.32 1hmoA1 LEU 33 HB3 0.10 0.08 0.25 -0.04 1.64 2.02 1hmoA1 LEU 33 HG 0.04 -0.06 -0.18 -0.04 1.64 1.41 1hmoA1 LEU 33 HD13 0.12 -0.01 -0.01 -0.04 0.93 1.00 1hmoA1 LEU 33 HD23 0.05 -0.00 -0.04 -0.04 0.89 0.85 1hmoA1 LEU 34 H -0.07 0.69 -0.04 -0.55 8.37 8.41 1hmoA1 LEU 34 HA -0.25 -0.01 0.52 -0.75 4.35 3.86 1hmoA1 LEU 34 HB2 -0.35 0.13 0.17 -0.04 1.64 1.55 1hmoA1 LEU 34 HB3 -1.35 -0.09 0.07 -0.04 1.64 0.23 1hmoA1 LEU 34 HG -0.13 0.29 0.11 -0.04 1.64 1.86 1hmoA1 LEU 34 HD13 -0.13 -0.03 0.01 -0.04 0.93 0.73 1hmoA1 LEU 34 HD23 -0.16 -0.02 0.02 -0.04 0.89 0.69 1hmoA1 LEU 35 H -0.08 0.45 -0.25 -0.55 8.37 7.95 1hmoA1 LEU 35 HA 0.14 0.11 0.37 -0.75 4.35 4.22 1hmoA1 LEU 35 HB2 -0.01 0.14 0.08 -0.04 1.64 1.81 1hmoA1 LEU 35 HB3 0.14 -0.09 -0.09 -0.04 1.64 1.55 1hmoA1 LEU 35 HG -0.13 0.14 -0.07 -0.04 1.64 1.54 1hmoA1 LEU 35 HD13 -0.62 -0.02 -0.05 -0.04 0.93 0.19 1hmoA1 LEU 35 HD23 -0.05 -0.03 -0.01 -0.04 0.89 0.76 1hmoA1 SER 36 H 0.02 0.47 -0.29 -0.55 8.46 8.12 1hmoA1 SER 36 HA 0.08 -0.02 0.52 -0.75 4.49 4.31 1hmoA1 SER 36 HB2 0.03 -0.08 0.11 -0.04 3.95 3.97 1hmoA1 SER 36 HB3 0.01 -0.00 0.10 -0.04 3.93 3.99 1hmoA1 GLN 37 H 0.04 0.41 -0.19 -0.55 8.47 8.18 1hmoA1 GLN 37 HA 0.06 0.04 0.45 -0.75 4.36 4.15 1hmoA1 GLN 37 HB2 0.04 0.10 0.17 -0.04 2.15 2.43 1hmoA1 GLN 37 HB3 0.07 -0.07 0.04 -0.04 2.02 2.02 1hmoA1 GLN 37 HG2 0.04 -0.04 0.02 -0.04 2.40 2.37 1hmoA1 GLN 37 HG3 0.03 0.05 0.01 -0.04 2.39 2.44 1hmoA1 GLN 37 HE21 0.02 -0.03 -0.04 -0.04 6.97 6.87 1hmoA1 GLN 37 HE22 0.03 -0.02 -0.03 -0.04 7.69 7.63 1hmoA1 ALA 38 H 0.18 0.43 -0.20 -0.55 8.40 8.27 1hmoA1 ALA 38 HA 0.09 0.04 0.50 -0.75 4.34 4.22 1hmoA1 ALA 38 HB3 0.10 -0.00 -0.02 -0.04 1.41 1.45 1hmoA1 ASP 39 H 0.10 0.18 0.08 -0.55 8.40 8.21 1hmoA1 ASP 39 HA 0.19 0.07 0.66 -0.75 4.63 4.80 1hmoA1 ASP 39 HB2 0.19 0.14 0.16 -0.04 2.71 3.17 1hmoA1 ASP 39 HB3 0.12 -0.02 0.25 -0.04 2.70 3.02 1hmoA1 ASN 40 H 0.03 0.37 0.17 -0.55 8.53 8.56 1hmoA1 ASN 40 HA 0.01 0.27 0.87 -0.75 4.76 5.16 1hmoA1 ASN 40 HB2 -0.08 -0.10 0.15 -0.04 2.88 2.80 1hmoA1 ASN 40 HB3 -0.07 0.12 -0.19 -0.04 2.79 2.61 1hmoA1 ASN 40 HD21 -0.57 0.03 -0.03 -0.04 7.03 6.43 1hmoA1 ASN 40 HD22 -0.18 0.07 -0.07 -0.04 7.74 7.51 1hmoA1 ALA 41 H -0.04 0.20 0.18 -0.55 8.40 8.20 1hmoA1 ALA 41 HA -0.04 0.13 0.37 -0.75 4.34 4.05 1hmoA1 ALA 41 HB3 -0.03 0.04 0.12 -0.04 1.41 1.50 1hmoA1 ASP 42 H -0.09 0.12 0.00 -0.55 8.40 7.88 1hmoA1 ASP 42 HA -0.03 0.11 0.47 -0.75 4.63 4.42 1hmoA1 ASP 42 HB2 -0.15 -0.03 0.03 -0.04 2.71 2.52 1hmoA1 ASP 42 HB3 -0.00 0.07 -0.14 -0.04 2.70 2.58 1hmoA1 HIS 43 H -0.10 0.08 -0.21 -0.55 8.41 7.63 1hmoA1 HIS 43 HA -0.06 0.08 0.66 -0.75 4.63 4.57 1hmoA1 HIS 43 HB2 -0.04 0.02 0.13 -0.04 3.26 3.33 1hmoA1 HIS 43 HB3 -0.06 0.03 -0.10 -0.04 3.20 3.02 1hmoA1 HIS 43 HD2 -0.02 -0.05 -0.09 -0.04 6.97 6.77 1hmoA1 HIS 43 HE1 0.01 0.01 0.02 -0.04 7.75 7.75 1hmoA1 LEU 44 H -0.05 0.51 -0.03 -0.55 8.37 8.25 1hmoA1 LEU 44 HA -0.30 0.06 0.62 -0.75 4.35 3.97 1hmoA1 LEU 44 HB2 -0.34 0.02 0.08 -0.04 1.64 1.37 1hmoA1 LEU 44 HB3 -0.15 0.05 0.10 -0.04 1.64 1.59 1hmoA1 LEU 44 HG -0.25 -0.03 -0.16 -0.04 1.64 1.15 1hmoA1 LEU 44 HD13 -0.88 -0.00 0.07 -0.04 0.93 0.08 1hmoA1 LEU 44 HD23 -0.15 0.03 -0.01 -0.04 0.89 0.72 1hmoA1 ASN 45 H -0.07 0.56 -0.08 -0.55 8.53 8.39 1hmoA1 ASN 45 HA -0.09 0.04 0.50 -0.75 4.76 4.46 1hmoA1 ASN 45 HB2 -0.04 0.08 0.21 -0.04 2.88 3.09 1hmoA1 ASN 45 HB3 -0.04 -0.04 -0.03 -0.04 2.79 2.64 1hmoA1 ASN 45 HD21 -0.03 -0.03 -0.02 -0.04 7.03 6.90 1hmoA1 ASN 45 HD22 -0.03 -0.04 -0.01 -0.04 7.74 7.62 1hmoA1 GLU 46 H -0.04 0.48 -0.20 -0.55 8.60 8.30 1hmoA1 GLU 46 HA -0.04 0.01 0.51 -0.75 4.29 4.02 1hmoA1 GLU 46 HB2 0.00 0.20 0.25 -0.04 2.09 2.49 1hmoA1 GLU 46 HB3 -0.04 0.08 0.14 -0.04 1.99 2.13 1hmoA1 GLU 46 HG2 -0.01 0.00 0.03 -0.04 2.34 2.32 1hmoA1 GLU 46 HG3 -0.03 -0.02 -0.03 -0.04 2.34 2.21 1hmoA1 LEU 47 H -0.10 0.55 -0.10 -0.55 8.37 8.17 1hmoA1 LEU 47 HA -0.09 0.01 0.56 -0.75 4.35 4.08 1hmoA1 LEU 47 HB2 -0.14 0.02 0.06 -0.04 1.64 1.54 1hmoA1 LEU 47 HB3 -0.23 0.11 0.13 -0.04 1.64 1.60 1hmoA1 LEU 47 HG -0.19 -0.01 -0.31 -0.04 1.64 1.09 1hmoA1 LEU 47 HD13 -0.04 -0.04 0.03 -0.04 0.93 0.85 1hmoA1 LEU 47 HD23 -0.26 0.00 -0.13 -0.04 0.89 0.46 1hmoA1 ARG 48 H -0.16 0.71 -0.11 -0.55 8.46 8.34 1hmoA1 ARG 48 HA -0.19 -0.01 0.51 -0.75 4.34 3.90 1hmoA1 ARG 48 HB2 -0.19 0.05 0.10 -0.04 1.90 1.82 1hmoA1 ARG 48 HB3 -0.13 0.04 0.14 -0.04 1.80 1.82 1hmoA1 ARG 48 HG2 -0.10 0.02 -0.06 -0.04 1.67 1.49 1hmoA1 ARG 48 HG3 -0.10 -0.03 -0.24 -0.04 1.67 1.26 1hmoA1 ARG 48 HD2 -0.15 -0.10 0.11 -0.04 3.22 3.04 1hmoA1 ARG 48 HD3 -0.18 0.01 0.00 -0.04 3.22 3.02 1hmoA1 ARG 49 H -0.09 0.73 -0.11 -0.55 8.46 8.44 1hmoA1 ARG 49 HA -0.06 0.02 0.55 -0.75 4.34 4.09 1hmoA1 ARG 49 HB2 -0.05 0.02 0.13 -0.04 1.90 1.97 1hmoA1 ARG 49 HB3 -0.05 0.08 0.19 -0.04 1.80 1.98 1hmoA1 ARG 49 HG2 -0.03 -0.04 -0.23 -0.04 1.67 1.32 1hmoA1 ARG 49 HG3 -0.03 -0.03 0.02 -0.04 1.67 1.58 1hmoA1 ARG 49 HD2 -0.02 -0.02 -0.03 -0.04 3.22 3.11 1hmoA1 ARG 49 HD3 -0.03 0.00 -0.00 -0.04 3.22 3.15 1hmoA1 CYS 50 H -0.07 0.66 -0.03 -0.55 8.50 8.51 1hmoA1 CYS 50 HA -0.04 -0.02 0.46 -0.75 4.58 4.23 1hmoA1 CYS 50 HB2 -0.06 0.14 0.15 -0.04 2.97 3.15 1hmoA1 CYS 50 HB3 -0.04 -0.07 -0.05 -0.04 2.97 2.77 1hmoA1 THR 51 H -0.14 0.62 -0.22 -0.55 8.28 7.99 1hmoA1 THR 51 HA -0.35 -0.01 0.54 -0.75 4.39 3.82 1hmoA1 THR 51 HB -0.26 0.09 0.14 -0.04 4.32 4.25 1hmoA1 THR 51 HG23 -0.71 -0.02 -0.10 -0.04 1.22 0.34 1hmoA1 GLY 52 H -0.15 0.62 -0.07 -0.55 8.43 8.29 1hmoA1 GLY 52 HA2 -0.06 -0.01 0.43 -0.51 4.01 3.87 1hmoA1 GLY 52 HA3 -0.06 0.09 0.32 -0.51 4.01 3.85 1hmoA1 LYS 53 H -0.05 0.60 -0.18 -0.55 8.42 8.23 1hmoA1 LYS 53 HA 0.00 0.02 0.49 -0.75 4.32 4.08 1hmoA1 LYS 53 HB2 -0.01 0.04 0.09 -0.04 1.87 1.94 1hmoA1 LYS 53 HB3 -0.01 0.11 0.11 -0.04 1.79 1.96 1hmoA1 LYS 53 HG2 0.02 -0.04 -0.26 -0.04 1.46 1.14 1hmoA1 LYS 53 HG3 0.00 -0.03 -0.00 -0.04 1.46 1.39 1hmoA1 LYS 53 HD2 -0.00 -0.02 -0.03 -0.04 1.69 1.60 1hmoA1 LYS 53 HD3 -0.01 0.04 -0.04 -0.04 1.68 1.63 1hmoA1 LYS 53 HE2 0.02 -0.02 -0.08 -0.04 2.99 2.88 1hmoA1 LYS 53 HE3 0.00 0.00 -0.04 -0.04 2.99 2.91 1hmoA1 HIS 54 H 0.03 0.68 -0.08 -0.55 8.41 8.50 1hmoA1 HIS 54 HA 0.02 -0.02 0.49 -0.75 4.63 4.37 1hmoA1 HIS 54 HB2 0.01 0.02 0.10 -0.04 3.26 3.35 1hmoA1 HIS 54 HB3 -0.07 0.08 0.17 -0.04 3.20 3.34 1hmoA1 HIS 54 HD2 0.50 0.03 -0.11 -0.04 6.97 7.34 1hmoA1 HIS 54 HE1 -0.00 -0.06 0.01 -0.04 7.75 7.66 1hmoA1 PHE 55 H -0.04 0.77 -0.09 -0.55 8.34 8.42 1hmoA1 PHE 55 HA -0.54 -0.03 0.47 -0.75 4.62 3.77 1hmoA1 PHE 55 HB2 -0.10 0.14 0.15 -0.04 3.15 3.29 1hmoA1 PHE 55 HB3 -0.19 -0.06 0.02 -0.04 3.06 2.79 1hmoA1 PHE 55 HD2 -0.15 -0.04 -0.08 -0.04 7.28 6.97 1hmoA1 PHE 55 HE2 0.18 0.01 0.01 -0.04 7.38 7.54 1hmoA1 PHE 55 HZ -0.04 -0.01 -0.02 -0.04 7.32 7.22 1hmoA1 LEU 56 H 0.06 0.52 -0.24 -0.55 8.37 8.17 1hmoA1 LEU 56 HA 0.09 0.01 0.46 -0.75 4.35 4.16 1hmoA1 LEU 56 HB2 0.06 0.10 0.15 -0.04 1.64 1.90 1hmoA1 LEU 56 HB3 0.03 0.06 0.15 -0.04 1.64 1.84 1hmoA1 LEU 56 HG 0.04 -0.05 -0.08 -0.04 1.64 1.51 1hmoA1 LEU 56 HD13 0.07 -0.01 0.02 -0.04 0.93 0.97 1hmoA1 LEU 56 HD23 0.03 -0.00 -0.01 -0.04 0.89 0.86 1hmoA1 ASN 57 H -0.01 0.69 -0.02 -0.55 8.53 8.64 1hmoA1 ASN 57 HA -0.01 0.01 0.49 -0.75 4.76 4.50 1hmoA1 ASN 57 HB2 0.00 0.09 0.14 -0.04 2.88 3.07 1hmoA1 ASN 57 HB3 -0.00 -0.09 -0.02 -0.04 2.79 2.63 1hmoA1 ASN 57 HD21 0.01 -0.03 -0.03 -0.04 7.03 6.95 1hmoA1 ASN 57 HD22 0.03 -0.05 -0.04 -0.04 7.74 7.65 1hmoA1 GLU 58 H -0.15 0.77 -0.14 -0.55 8.60 8.53 1hmoA1 GLU 58 HA -0.14 -0.02 0.54 -0.75 4.29 3.92 1hmoA1 GLU 58 HB2 -0.38 0.10 0.11 -0.04 2.09 1.89 1hmoA1 GLU 58 HB3 -0.02 0.08 0.07 -0.04 1.99 2.08 1hmoA1 GLU 58 HG2 -0.19 -0.03 -0.02 -0.04 2.34 2.05 1hmoA1 GLU 58 HG3 -0.01 -0.07 0.04 -0.04 2.34 2.26 1hmoA1 GLN 59 H 0.03 0.53 -0.21 -0.55 8.47 8.28 1hmoA1 GLN 59 HA 0.12 -0.03 0.41 -0.75 4.36 4.10 1hmoA1 GLN 59 HB2 0.13 0.15 0.22 -0.04 2.15 2.61 1hmoA1 GLN 59 HB3 0.33 -0.07 0.01 -0.04 2.02 2.25 1hmoA1 GLN 59 HG2 -0.03 -0.09 0.02 -0.04 2.40 2.26 1hmoA1 GLN 59 HG3 0.18 0.03 0.06 -0.04 2.39 2.62 1hmoA1 GLN 59 HE21 0.22 -0.03 -0.04 -0.04 6.97 7.07 1hmoA1 GLN 59 HE22 0.82 -0.02 0.00 -0.04 7.69 8.45 1hmoA1 GLN 60 H 0.02 0.53 -0.18 -0.55 8.47 8.30 1hmoA1 GLN 60 HA -0.00 0.02 0.51 -0.75 4.36 4.13 1hmoA1 GLN 60 HB2 -0.01 0.09 0.16 -0.04 2.15 2.34 1hmoA1 GLN 60 HB3 -0.01 -0.04 -0.01 -0.04 2.02 1.91 1hmoA1 GLN 60 HG2 0.01 -0.05 0.03 -0.04 2.40 2.35 1hmoA1 GLN 60 HG3 0.03 0.27 0.10 -0.04 2.39 2.75 1hmoA1 GLN 60 HE21 0.00 -0.03 -0.03 -0.04 6.97 6.88 1hmoA1 GLN 60 HE22 -0.00 0.01 -0.00 -0.04 7.69 7.66 1hmoA1 LEU 61 H -0.08 0.53 -0.14 -0.55 8.37 8.13 1hmoA1 LEU 61 HA -0.09 0.03 0.57 -0.75 4.35 4.10 1hmoA1 LEU 61 HB2 -0.13 0.02 0.15 -0.04 1.64 1.64 1hmoA1 LEU 61 HB3 -0.26 0.13 0.19 -0.04 1.64 1.67 1hmoA1 LEU 61 HG -0.37 0.02 -0.08 -0.04 1.64 1.17 1hmoA1 LEU 61 HD13 -0.08 0.00 0.06 -0.04 0.93 0.87 1hmoA1 LEU 61 HD23 -0.34 -0.03 0.01 -0.04 0.89 0.48 1hmoA1 MET 62 H -0.12 0.52 -0.18 -0.55 8.47 8.15 1hmoA1 MET 62 HA -0.15 0.02 0.41 -0.75 4.52 4.04 1hmoA1 MET 62 HB2 0.20 0.14 0.17 -0.04 2.15 2.62 1hmoA1 MET 62 HB3 0.31 -0.10 -0.00 -0.04 2.03 2.20 1hmoA1 MET 62 HG2 -0.47 -0.05 -0.02 -0.04 2.63 2.06 1hmoA1 MET 62 HG3 -0.37 0.17 0.03 -0.04 2.56 2.35 1hmoA1 MET 62 HE3 -0.48 0.03 -0.26 -0.04 2.10 1.35 1hmoA1 GLN 63 H -0.04 0.58 -0.09 -0.55 8.47 8.38 1hmoA1 GLN 63 HA -0.16 -0.03 0.48 -0.75 4.36 3.90 1hmoA1 GLN 63 HB2 -0.10 0.14 0.20 -0.04 2.15 2.35 1hmoA1 GLN 63 HB3 -0.13 -0.03 -0.01 -0.04 2.02 1.81 1hmoA1 GLN 63 HG2 -0.52 -0.05 0.05 -0.04 2.40 1.84 1hmoA1 GLN 63 HG3 -0.61 0.04 0.06 -0.04 2.39 1.84 1hmoA1 GLN 63 HE21 -0.11 -0.02 -0.02 -0.04 6.97 6.79 1hmoA1 GLN 63 HE22 -0.29 -0.01 -0.00 -0.04 7.69 7.34 1hmoA1 SER 64 H -0.05 0.39 -0.35 -0.55 8.46 7.90 1hmoA1 SER 64 HA -0.03 0.03 0.41 -0.75 4.49 4.14 1hmoA1 SER 64 HB2 -0.04 0.14 0.19 -0.04 3.95 4.20 1hmoA1 SER 64 HB3 -0.02 -0.05 0.12 -0.04 3.93 3.94 1hmoA1 SER 65 H -0.01 0.27 -0.36 -0.55 8.46 7.82 1hmoA1 SER 65 HA 0.01 0.17 0.84 -0.75 4.49 4.75 1hmoA1 SER 65 HB2 0.03 0.01 0.15 -0.04 3.95 4.10 1hmoA1 SER 65 HB3 0.05 0.03 0.19 -0.04 3.93 4.16 1hmoA1 GLN 66 H -0.01 0.41 -0.30 -0.55 8.47 8.03 1hmoA1 GLN 66 HA -0.02 0.01 0.33 -0.75 4.36 3.92 1hmoA1 GLN 66 HB2 0.02 0.11 -0.02 -0.04 2.15 2.21 1hmoA1 GLN 66 HB3 -0.00 -0.07 0.15 -0.04 2.02 2.05 1hmoA1 GLN 66 HG2 -0.03 0.05 0.04 -0.04 2.40 2.42 1hmoA1 GLN 66 HG3 -0.01 0.02 -0.19 -0.04 2.39 2.17 1hmoA1 GLN 66 HE21 -0.01 -0.04 0.01 -0.04 6.97 6.88 1hmoA1 GLN 66 HE22 -0.02 -0.00 0.02 -0.04 7.69 7.64 1hmoA1 TYR 67 H 0.16 0.52 -0.06 -0.55 8.29 8.35 1hmoA1 TYR 67 HA 0.04 0.09 0.35 -0.75 4.56 4.29 1hmoA1 TYR 67 HB2 0.02 0.14 0.12 -0.04 3.06 3.30 1hmoA1 TYR 67 HB3 0.07 -0.10 0.07 -0.04 2.98 2.98 1hmoA1 TYR 67 HD2 0.11 0.08 -0.09 -0.04 7.15 7.21 1hmoA1 TYR 67 HE2 0.19 0.13 -0.10 -0.04 6.85 7.02 1hmoA1 ALA 68 H -0.16 0.20 0.24 -0.55 8.40 8.14 1hmoA1 ALA 68 HA -0.09 0.12 0.40 -0.75 4.34 4.02 1hmoA1 ALA 68 HB3 -0.11 0.02 0.15 -0.04 1.41 1.43 1hmoA1 GLY 69 H -1.75 0.12 -0.25 -0.55 8.43 6.00 1hmoA1 GLY 69 HA2 -0.19 0.14 0.56 -0.51 4.01 4.01 1hmoA1 GLY 69 HA3 -0.41 0.08 0.27 -0.51 4.01 3.44 1hmoA1 TYR 70 H 0.02 0.51 -0.46 -0.55 8.29 7.81 1hmoA1 TYR 70 HA 0.18 0.01 0.22 -0.75 4.56 4.22 1hmoA1 TYR 70 HB2 0.13 0.05 0.00 -0.04 3.06 3.21 1hmoA1 TYR 70 HB3 0.03 0.10 0.06 -0.04 2.98 3.13 1hmoA1 TYR 70 HD2 0.03 -0.02 -0.07 -0.04 7.15 7.05 1hmoA1 TYR 70 HE2 0.02 -0.00 -0.03 -0.04 6.85 6.80 1hmoA1 ALA 71 H 0.12 0.24 -0.11 -0.55 8.40 8.11 1hmoA1 ALA 71 HA -0.09 0.05 0.33 -0.75 4.34 3.87 1hmoA1 ALA 71 HB3 0.06 0.03 0.06 -0.04 1.41 1.52 1hmoA1 GLU 72 H -0.00 0.18 -0.23 -0.55 8.60 8.00 1hmoA1 GLU 72 HA -0.01 0.05 0.43 -0.75 4.29 4.00 1hmoA1 GLU 72 HB2 0.01 0.10 0.03 -0.04 2.09 2.19 1hmoA1 GLU 72 HB3 -0.00 0.01 0.04 -0.04 1.99 1.99 1hmoA1 GLU 72 HG2 -0.00 0.00 0.04 -0.04 2.34 2.34 1hmoA1 GLU 72 HG3 -0.01 0.00 0.02 -0.04 2.34 2.31 1hmoA1 HIS 73 H 0.06 0.48 -0.23 -0.55 8.41 8.17 1hmoA1 HIS 73 HA -0.08 0.02 0.52 -0.75 4.63 4.34 1hmoA1 HIS 73 HB2 0.08 0.10 0.04 -0.04 3.26 3.44 1hmoA1 HIS 73 HB3 -0.07 0.05 0.05 -0.04 3.20 3.19 1hmoA1 HIS 73 HD2 -1.04 -0.08 -0.08 -0.04 6.97 5.73 1hmoA1 HIS 73 HE1 0.21 -0.01 -0.21 -0.04 7.75 7.70 1hmoA1 LYS 74 H -0.26 0.77 -0.01 -0.55 8.42 8.37 1hmoA1 LYS 74 HA -0.16 -0.01 0.43 -0.75 4.32 3.82 1hmoA1 LYS 74 HB2 -0.71 -0.01 0.08 -0.04 1.87 1.19 1hmoA1 LYS 74 HB3 -0.35 0.11 0.15 -0.04 1.79 1.66 1hmoA1 LYS 74 HG2 -0.05 0.01 -0.16 -0.04 1.46 1.21 1hmoA1 LYS 74 HG3 -0.02 -0.09 -0.01 -0.04 1.46 1.30 1hmoA1 LYS 74 HD2 0.04 -0.01 -0.02 -0.04 1.69 1.66 1hmoA1 LYS 74 HD3 -0.17 0.01 -0.03 -0.04 1.68 1.45 1hmoA1 LYS 74 HE2 0.13 0.00 -0.03 -0.04 2.99 3.05 1hmoA1 LYS 74 HE3 0.07 0.01 -0.04 -0.04 2.99 2.99 1hmoA1 LYS 75 H -0.06 0.55 -0.20 -0.55 8.42 8.15 1hmoA1 LYS 75 HA 0.02 -0.01 0.42 -0.75 4.32 4.00 1hmoA1 LYS 75 HB2 0.00 -0.01 0.11 -0.04 1.87 1.93 1hmoA1 LYS 75 HB3 -0.00 0.15 0.19 -0.04 1.79 2.09 1hmoA1 LYS 75 HG2 0.02 -0.01 -0.00 -0.04 1.46 1.43 1hmoA1 LYS 75 HG3 0.04 0.02 -0.23 -0.04 1.46 1.25 1hmoA1 LYS 75 HD2 0.04 -0.06 -0.01 -0.04 1.69 1.62 1hmoA1 LYS 75 HD3 0.02 -0.00 0.00 -0.04 1.68 1.66 1hmoA1 LYS 75 HE2 0.02 -0.00 -0.02 -0.04 2.99 2.95 1hmoA1 LYS 75 HE3 0.04 0.02 -0.04 -0.04 2.99 2.96 1hmoA1 ALA 76 H 0.01 0.42 -0.26 -0.55 8.40 8.03 1hmoA1 ALA 76 HA 0.19 0.01 0.44 -0.75 4.34 4.23 1hmoA1 ALA 76 HB3 0.12 0.04 0.11 -0.04 1.41 1.64 1hmoA1 HIS 77 H -0.02 0.52 -0.10 -0.55 8.41 8.27 1hmoA1 HIS 77 HA -0.50 -0.00 0.48 -0.75 4.63 3.85 1hmoA1 HIS 77 HB2 -0.14 0.19 0.23 -0.04 3.26 3.50 1hmoA1 HIS 77 HB3 -0.36 -0.07 0.00 -0.04 3.20 2.74 1hmoA1 HIS 77 HD2 -0.77 -0.04 -0.02 -0.04 6.97 6.09 1hmoA1 HIS 77 HE1 -0.10 -0.03 -0.03 -0.04 7.75 7.54 1hmoA1 ASP 78 H 0.11 0.71 -0.07 -0.55 8.40 8.60 1hmoA1 ASP 78 HA 0.15 -0.04 0.39 -0.75 4.63 4.38 1hmoA1 ASP 78 HB2 0.07 0.13 0.10 -0.04 2.71 2.97 1hmoA1 ASP 78 HB3 0.07 -0.05 -0.04 -0.04 2.70 2.64 1hmoA1 ASP 79 H 0.13 0.54 -0.24 -0.55 8.40 8.27 1hmoA1 ASP 79 HA 0.09 0.01 0.60 -0.75 4.63 4.59 1hmoA1 ASP 79 HB2 0.20 0.14 0.17 -0.04 2.71 3.18 1hmoA1 ASP 79 HB3 0.16 -0.06 0.03 -0.04 2.70 2.79 1hmoA1 PHE 80 H 0.17 0.48 -0.20 -0.55 8.34 8.23 1hmoA1 PHE 80 HA -0.31 0.02 0.47 -0.75 4.62 4.05 1hmoA1 PHE 80 HB2 -1.30 0.07 0.11 -0.04 3.15 1.99 1hmoA1 PHE 80 HB3 -0.25 0.09 0.10 -0.04 3.06 2.96 1hmoA1 PHE 80 HD2 -0.64 0.02 -0.06 -0.04 7.28 6.56 1hmoA1 PHE 80 HE2 -0.08 -0.01 -0.04 -0.04 7.38 7.21 1hmoA1 PHE 80 HZ -0.03 -0.02 -0.02 -0.04 7.32 7.21 1hmoA1 ILE 81 H 0.18 0.62 -0.00 -0.55 8.25 8.50 1hmoA1 ILE 81 HA -0.15 -0.00 0.54 -0.75 4.18 3.82 1hmoA1 ILE 81 HB 0.10 0.14 0.10 -0.04 1.89 2.19 1hmoA1 ILE 81 HG12 0.37 0.16 0.01 -0.04 1.49 1.99 1hmoA1 ILE 81 HG13 0.19 -0.02 -0.04 -0.04 1.21 1.30 1hmoA1 ILE 81 HG23 -0.00 -0.01 -0.13 -0.04 0.93 0.74 1hmoA1 ILE 81 HD13 -0.04 -0.01 -0.07 -0.04 0.88 0.72 1hmoA1 HIS 82 H 0.10 0.51 -0.32 -0.55 8.41 8.16 1hmoA1 HIS 82 HA -0.04 0.01 0.41 -0.75 4.63 4.25 1hmoA1 HIS 82 HB2 -0.00 0.04 0.13 -0.04 3.26 3.39 1hmoA1 HIS 82 HB3 -0.02 0.21 0.14 -0.04 3.20 3.48 1hmoA1 HIS 82 HD2 -0.01 -0.01 0.01 -0.04 6.97 6.91 1hmoA1 HIS 82 HE1 -0.03 -0.01 -0.05 -0.04 7.75 7.62 1hmoA1 LYS 83 H -0.10 0.37 -0.30 -0.55 8.42 7.84 1hmoA1 LYS 83 HA -0.17 0.05 0.34 -0.75 4.32 3.79 1hmoA1 LYS 83 HB2 -0.37 0.17 0.16 -0.04 1.87 1.79 1hmoA1 LYS 83 HB3 -0.17 -0.11 -0.07 -0.04 1.79 1.40 1hmoA1 LYS 83 HG2 -0.03 0.06 0.02 -0.04 1.46 1.47 1hmoA1 LYS 83 HG3 -0.36 -0.08 -0.02 -0.04 1.46 0.96 1hmoA1 LYS 83 HD2 -0.19 -0.04 -0.02 -0.04 1.69 1.40 1hmoA1 LYS 83 HD3 -0.15 -0.02 -0.01 -0.04 1.68 1.45 1hmoA1 LYS 83 HE2 0.13 -0.03 -0.05 -0.04 2.99 2.99 1hmoA1 LYS 83 HE3 0.18 -0.06 -0.12 -0.04 2.99 2.95 1hmoA1 LEU 84 H -0.39 0.49 -0.16 -0.55 8.37 7.77 1hmoA1 LEU 84 HA -0.16 -0.03 0.53 -0.75 4.35 3.92 1hmoA1 LEU 84 HB2 -0.30 0.10 0.18 -0.04 1.64 1.58 1hmoA1 LEU 84 HB3 -0.32 -0.06 0.07 -0.04 1.64 1.28 1hmoA1 LEU 84 HG -1.03 0.19 0.05 -0.04 1.64 0.80 1hmoA1 LEU 84 HD13 -0.32 -0.02 -0.05 -0.04 0.93 0.49 1hmoA1 LEU 84 HD23 -0.55 -0.03 -0.05 -0.04 0.89 0.23 1hmoA1 ASP 85 H -0.17 0.61 -0.24 -0.55 8.40 8.06 1hmoA1 ASP 85 HA -0.08 0.01 0.40 -0.75 4.63 4.20 1hmoA1 ASP 85 HB2 -0.13 0.09 0.08 -0.04 2.71 2.71 1hmoA1 ASP 85 HB3 -0.08 -0.05 0.07 -0.04 2.70 2.60 1hmoA1 THR 86 H -0.16 0.30 -0.58 -0.55 8.28 7.30 1hmoA1 THR 86 HA -0.08 0.13 0.72 -0.75 4.39 4.40 1hmoA1 THR 86 HB -0.15 -0.06 0.16 -0.04 4.32 4.23 1hmoA1 THR 86 HG23 -0.35 -0.00 -0.08 -0.04 1.22 0.75 1hmoA1 TRP 87 H 0.14 0.23 -0.29 -0.55 7.97 7.51 1hmoA1 TRP 87 HA -0.15 0.01 0.45 -0.75 4.62 4.17 1hmoA1 TRP 87 HB2 -0.14 0.32 0.22 -0.04 3.23 3.59 1hmoA1 TRP 87 HB3 -0.10 -0.01 0.11 -0.04 3.23 3.19 1hmoA1 TRP 87 HD1 -0.05 0.05 -0.13 -0.04 7.22 7.06 1hmoA1 TRP 87 HE1 -0.02 0.06 -0.05 -0.04 10.20 10.15 1hmoA1 TRP 87 HE3 -0.16 0.24 -0.02 -0.04 7.59 7.60 1hmoA1 TRP 87 HZ2 -0.01 0.10 -0.18 -0.04 7.44 7.31 1hmoA1 TRP 87 HZ3 -0.02 0.04 -0.10 -0.04 7.13 7.01 1hmoA1 TRP 87 HH2 0.02 0.00 -0.37 -0.04 7.19 6.80 1hmoA1 ASP 88 H -0.74 0.04 0.25 -0.55 8.40 7.40 1hmoA1 ASP 88 HA -0.35 0.23 0.70 -0.75 4.63 4.46 1hmoA1 ASP 88 HB2 -0.29 -0.00 0.17 -0.04 2.71 2.55 1hmoA1 ASP 88 HB3 -0.25 0.16 0.08 -0.04 2.70 2.64 1hmoA1 GLY 89 H -2.90 0.08 -0.03 -0.55 8.43 5.03 1hmoA1 GLY 89 HA2 -0.79 0.05 0.26 -0.51 4.01 3.03 1hmoA1 GLY 89 HA3 -0.44 0.19 0.49 -0.51 4.01 3.74 1hmoA1 ASP 90 H -1.03 0.06 -0.21 -0.55 8.40 6.66 1hmoA1 ASP 90 HA -0.16 0.14 0.64 -0.75 4.63 4.50 1hmoA1 ASP 90 HB2 -0.25 0.14 0.04 -0.04 2.71 2.59 1hmoA1 ASP 90 HB3 -0.22 0.01 0.18 -0.04 2.70 2.62 1hmoA1 VAL 91 H 0.03 0.51 0.20 -0.55 8.24 8.44 1hmoA1 VAL 91 HA 0.41 0.05 0.28 -0.75 4.13 4.12 1hmoA1 VAL 91 HB 0.09 0.02 0.11 -0.04 2.12 2.31 1hmoA1 VAL 91 HG13 0.05 0.01 -0.08 -0.04 0.97 0.91 1hmoA1 VAL 91 HG23 0.30 0.08 -0.10 -0.04 0.95 1.18 1hmoA1 THR 92 H 0.07 0.11 -0.16 -0.55 8.28 7.75 1hmoA1 THR 92 HA 0.03 0.12 0.50 -0.75 4.39 4.29 1hmoA1 THR 92 HB 0.07 -0.02 0.06 -0.04 4.32 4.38 1hmoA1 THR 92 HG23 0.05 0.03 -0.04 -0.04 1.22 1.21 1hmoA1 TYR 93 H 0.22 0.11 -0.23 -0.55 8.29 7.84 1hmoA1 TYR 93 HA 0.13 0.08 0.37 -0.75 4.56 4.38 1hmoA1 TYR 93 HB2 0.07 -0.01 0.06 -0.04 3.06 3.14 1hmoA1 TYR 93 HB3 0.11 0.18 0.09 -0.04 2.98 3.32 1hmoA1 TYR 93 HD2 0.21 0.00 -0.14 -0.04 7.15 7.19 1hmoA1 TYR 93 HE2 0.23 0.02 -0.05 -0.04 6.85 7.00 1hmoA1 ALA 94 H 0.41 0.32 -0.22 -0.55 8.40 8.36 1hmoA1 ALA 94 HA 0.49 0.03 0.59 -0.75 4.34 4.69 1hmoA1 ALA 94 HB3 0.41 0.02 0.05 -0.04 1.41 1.85 1hmoA1 LYS 95 H 0.02 0.58 -0.12 -0.55 8.42 8.33 1hmoA1 LYS 95 HA -0.28 0.00 0.34 -0.75 4.32 3.63 1hmoA1 LYS 95 HB2 -0.09 0.06 0.17 -0.04 1.87 1.97 1hmoA1 LYS 95 HB3 -0.16 -0.00 -0.01 -0.04 1.79 1.58 1hmoA1 LYS 95 HG2 -1.56 -0.04 0.02 -0.04 1.46 -0.16 1hmoA1 LYS 95 HG3 -0.35 0.11 0.07 -0.04 1.46 1.25 1hmoA1 LYS 95 HD2 -0.11 -0.05 -0.05 -0.04 1.69 1.44 1hmoA1 LYS 95 HD3 -0.16 0.03 -0.01 -0.04 1.68 1.50 1hmoA1 LYS 95 HE2 -0.32 -0.02 -0.01 -0.04 2.99 2.60 1hmoA1 LYS 95 HE3 -0.13 -0.01 -0.04 -0.04 2.99 2.77 1hmoA1 ASN 96 H 0.02 0.48 -0.19 -0.55 8.53 8.30 1hmoA1 ASN 96 HA 0.06 0.06 0.46 -0.75 4.76 4.59 1hmoA1 ASN 96 HB2 -0.02 0.10 0.15 -0.04 2.88 3.07 1hmoA1 ASN 96 HB3 -0.03 -0.03 -0.12 -0.04 2.79 2.58 1hmoA1 ASN 96 HD21 0.04 0.02 -0.02 -0.04 7.03 7.02 1hmoA1 ASN 96 HD22 0.03 -0.02 0.01 -0.04 7.74 7.72 1hmoA1 TRP 97 H -0.00 0.73 -0.05 -0.55 7.97 8.10 1hmoA1 TRP 97 HA -0.19 -0.00 0.51 -0.75 4.62 4.18 1hmoA1 TRP 97 HB2 -0.57 0.09 0.12 -0.04 3.23 2.83 1hmoA1 TRP 97 HB3 -0.25 0.03 0.10 -0.04 3.23 3.06 1hmoA1 TRP 97 HD1 0.01 0.01 -0.00 -0.04 7.22 7.19 1hmoA1 TRP 97 HE1 0.12 0.02 -0.02 -0.04 10.20 10.29 1hmoA1 TRP 97 HE3 -0.86 0.07 -0.32 -0.04 7.59 6.44 1hmoA1 TRP 97 HZ2 -0.17 0.07 -0.14 -0.04 7.44 7.16 1hmoA1 TRP 97 HZ3 -0.35 -0.02 -0.05 -0.04 7.13 6.68 1hmoA1 TRP 97 HH2 -0.67 -0.02 -0.06 -0.04 7.19 6.40 1hmoA1 LEU 98 H 0.13 0.63 -0.17 -0.55 8.37 8.41 1hmoA1 LEU 98 HA -0.15 -0.00 0.54 -0.75 4.35 3.98 1hmoA1 LEU 98 HB2 0.05 0.01 0.05 -0.04 1.64 1.71 1hmoA1 LEU 98 HB3 -0.08 0.11 0.07 -0.04 1.64 1.70 1hmoA1 LEU 98 HG -0.56 -0.01 -0.21 -0.04 1.64 0.82 1hmoA1 LEU 98 HD13 -0.01 -0.02 0.01 -0.04 0.93 0.87 1hmoA1 LEU 98 HD23 -0.71 0.01 -0.16 -0.04 0.89 -0.01 1hmoA1 VAL 99 H -0.01 0.47 -0.09 -0.55 8.24 8.06 1hmoA1 VAL 99 HA 0.13 -0.03 0.43 -0.75 4.13 3.91 1hmoA1 VAL 99 HB 0.12 0.08 0.16 -0.04 2.12 2.44 1hmoA1 VAL 99 HG13 0.25 0.03 -0.17 -0.04 0.97 1.04 1hmoA1 VAL 99 HG23 0.24 0.01 0.10 -0.04 0.95 1.26 1hmoA1 ASN 100 H -0.12 0.58 -0.17 -0.55 8.53 8.28 1hmoA1 ASN 100 HA -0.09 0.03 0.49 -0.75 4.76 4.44 1hmoA1 ASN 100 HB2 -0.05 0.05 0.11 -0.04 2.88 2.96 1hmoA1 ASN 100 HB3 -0.29 0.08 0.11 -0.04 2.79 2.65 1hmoA1 ASN 100 HD21 -0.12 -0.02 -0.08 -0.04 7.03 6.77 1hmoA1 ASN 100 HD22 -0.29 0.02 -0.16 -0.04 7.74 7.26 1hmoA1 HIS 101 H -0.55 0.60 -0.16 -0.55 8.41 7.76 1hmoA1 HIS 101 HA -0.56 -0.02 0.50 -0.75 4.63 3.80 1hmoA1 HIS 101 HB2 -2.11 0.12 0.13 -0.04 3.26 1.36 1hmoA1 HIS 101 HB3 -0.86 0.06 0.16 -0.04 3.20 2.52 1hmoA1 HIS 101 HD2 0.06 0.01 -0.18 -0.04 6.97 6.82 1hmoA1 HIS 101 HE1 -0.34 0.03 -0.01 -0.04 7.75 7.38 1hmoA1 ILE 102 H -0.26 0.63 -0.06 -0.55 8.25 8.01 1hmoA1 ILE 102 HA -0.20 -0.07 0.61 -0.75 4.18 3.77 1hmoA1 ILE 102 HB -0.04 0.11 0.14 -0.04 1.89 2.07 1hmoA1 ILE 102 HG12 -0.49 -0.08 0.03 -0.04 1.49 0.91 1hmoA1 ILE 102 HG13 -0.17 0.10 0.10 -0.04 1.21 1.20 1hmoA1 ILE 102 HG23 0.05 -0.01 -0.12 -0.04 0.93 0.81 1hmoA1 ILE 102 HD13 -0.21 -0.01 -0.02 -0.04 0.88 0.60 1hmoA1 LYS 103 H -0.52 0.54 -0.07 -0.55 8.42 7.82 1hmoA1 LYS 103 HA -1.88 0.07 0.47 -0.75 4.32 2.23 1hmoA1 LYS 103 HB2 -1.16 0.18 0.17 -0.04 1.87 1.02 1hmoA1 LYS 103 HB3 -1.78 -0.02 0.07 -0.04 1.79 0.02 1hmoA1 LYS 103 HG2 -1.32 0.05 0.04 -0.04 1.46 0.18 1hmoA1 LYS 103 HG3 -0.87 -0.06 0.04 -0.04 1.46 0.53 1hmoA1 LYS 103 HD2 -0.84 0.01 -0.00 -0.04 1.69 0.82 1hmoA1 LYS 103 HD3 -1.14 -0.01 0.01 -0.04 1.68 0.51 1hmoA1 LYS 103 HE2 -0.69 0.12 -0.04 -0.04 2.99 2.34 1hmoA1 LYS 103 HE3 -1.97 -0.08 -0.20 -0.04 2.99 0.69 1hmoA1 THR 104 H -0.44 0.42 -0.21 -0.55 8.28 7.51 1hmoA1 THR 104 HA -0.15 0.28 1.20 -0.75 4.39 4.96 1hmoA1 THR 104 HB -0.06 -0.04 0.04 -0.04 4.32 4.22 1hmoA1 THR 104 HG23 0.12 0.00 -0.10 -0.04 1.22 1.20 1hmoA1 ILE 105 H -0.49 0.42 0.17 -0.55 8.25 7.80 1hmoA1 ILE 105 HA -0.25 0.14 0.72 -0.75 4.18 4.03 1hmoA1 ILE 105 HB -1.17 0.06 0.21 -0.04 1.89 0.96 1hmoA1 ILE 105 HG12 -0.38 0.01 0.04 -0.04 1.49 1.12 1hmoA1 ILE 105 HG13 -0.28 -0.02 0.03 -0.04 1.21 0.89 1hmoA1 ILE 105 HG23 -0.72 -0.02 -0.02 -0.04 0.93 0.13 1hmoA1 ILE 105 HD13 -0.16 0.02 -0.12 -0.04 0.88 0.59 1hmoA1 ASP 106 H -0.49 0.58 0.30 -0.55 8.40 8.25 1hmoA1 ASP 106 HA -0.23 0.01 0.43 -0.75 4.63 4.09 1hmoA1 ASP 106 HB2 -0.03 0.21 0.25 -0.04 2.71 3.10 1hmoA1 ASP 106 HB3 0.00 -0.07 0.01 -0.04 2.70 2.60 1hmoA1 PHE 107 H -0.11 0.37 -0.31 -0.55 8.34 7.73 1hmoA1 PHE 107 HA -0.17 -0.02 0.37 -0.75 4.62 4.05 1hmoA1 PHE 107 HB2 -0.16 0.17 -0.13 -0.04 3.15 2.99 1hmoA1 PHE 107 HB3 -0.09 -0.03 -0.00 -0.04 3.06 2.90 1hmoA1 PHE 107 HD2 -0.11 -0.07 -0.05 -0.04 7.28 7.00 1hmoA1 PHE 107 HE2 -0.11 0.00 -0.15 -0.04 7.38 7.08 1hmoA1 PHE 107 HZ -0.25 0.09 -0.06 -0.04 7.32 7.06 1hmoA1 LYS 108 H -0.05 0.23 -0.71 -0.55 8.42 7.33 1hmoA1 LYS 108 HA 0.07 0.09 0.46 -0.75 4.32 4.19 1hmoA1 LYS 108 HB2 0.08 0.16 0.05 -0.04 1.87 2.13 1hmoA1 LYS 108 HB3 0.15 -0.10 0.06 -0.04 1.79 1.86 1hmoA1 LYS 108 HG2 0.04 -0.05 0.05 -0.04 1.46 1.46 1hmoA1 LYS 108 HG3 -0.02 0.40 0.15 -0.04 1.46 1.95 1hmoA1 LYS 108 HD2 -0.01 0.00 0.06 -0.04 1.69 1.70 1hmoA1 LYS 108 HD3 0.04 -0.10 0.03 -0.04 1.68 1.62 1hmoA1 LYS 108 HE2 0.01 -0.08 0.02 -0.04 2.99 2.90 1hmoA1 LYS 108 HE3 0.03 -0.02 0.03 -0.04 2.99 2.99 1hmoA1 TYR 109 H -0.33 0.50 -0.23 -0.55 8.29 7.68 1hmoA1 TYR 109 HA -0.08 0.15 0.74 -0.75 4.56 4.62 1hmoA1 TYR 109 HB2 -0.61 -0.11 0.03 -0.04 3.06 2.33 1hmoA1 TYR 109 HB3 -0.64 -0.02 0.00 -0.04 2.98 2.28 1hmoA1 TYR 109 HD2 -0.06 -0.06 -0.26 -0.04 7.15 6.74 1hmoA1 TYR 109 HE2 0.08 -0.08 -0.03 -0.04 6.85 6.79 1hmoA1 ARG 110 H 0.07 0.37 -0.29 -0.55 8.46 8.06 1hmoA1 ARG 110 HA 0.52 -0.13 0.44 -0.75 4.34 4.42 1hmoA1 ARG 110 HB2 0.06 0.11 0.15 -0.04 1.90 2.18 1hmoA1 ARG 110 HB3 0.16 -0.03 0.11 -0.04 1.80 2.00 1hmoA1 ARG 110 HG2 0.29 -0.12 0.11 -0.04 1.67 1.91 1hmoA1 ARG 110 HG3 -0.02 0.16 0.19 -0.04 1.67 1.96 1hmoA1 ARG 110 HD2 0.08 0.02 0.10 -0.04 3.22 3.37 1hmoA1 ARG 110 HD3 -0.27 -0.09 0.15 -0.04 3.22 2.97 1hmoA1 GLY 111 H 0.29 0.05 0.19 -0.55 8.43 8.42 1hmoA1 GLY 111 HA2 0.09 -0.03 0.34 -0.51 4.01 3.90 1hmoA1 GLY 111 HA3 0.08 0.17 0.54 -0.51 4.01 4.29 1hmoA1 LYS 112 H 0.18 0.52 -0.18 -0.55 8.42 8.38 1hmoA1 LYS 112 HA 0.12 0.20 0.69 -0.75 4.32 4.58 1hmoA1 LYS 112 HB2 0.15 0.09 -0.01 -0.04 1.87 2.06 1hmoA1 LYS 112 HB3 0.29 -0.09 0.09 -0.04 1.79 2.04 1hmoA1 LYS 112 HG2 0.16 -0.02 -0.11 -0.04 1.46 1.44 1hmoA1 LYS 112 HG3 0.16 0.13 -0.27 -0.04 1.46 1.45 1hmoA1 LYS 112 HD2 0.46 0.04 0.05 -0.04 1.69 2.20 1hmoA1 LYS 112 HD3 0.28 -0.13 0.02 -0.04 1.68 1.80 1hmoA1 LYS 112 HE2 0.13 -0.09 -0.00 -0.04 2.99 2.98 1hmoA1 LYS 112 HE3 0.14 0.12 -0.02 -0.04 2.99 3.19 1hmoA1 ILE 113 H 0.13 0.00 -0.02 -0.55 8.25 7.81 1hmoA1 ILE 113 HA -0.00 0.23 0.47 -0.75 4.18 4.12 1hmoA1 ILE 113 HB -0.22 0.13 -0.04 -0.04 1.89 1.72 1hmoA1 ILE 113 HG12 -0.33 0.10 -0.06 -0.04 1.49 1.17 1hmoA1 ILE 113 HG13 -0.58 -0.05 -0.03 -0.04 1.21 0.51 1hmoA1 ILE 113 HG23 -0.31 0.01 -0.17 -0.04 0.93 0.41 1hmoA1 ILE 113 HD13 -1.17 -0.02 -0.11 -0.04 0.88 -0.47