============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. TYR 2 0.840 20.730 20.306 43.749 -99.200 -91.000 PHE 4 1.000 23.628 16.314 40.099 -99.200 -91.000 PHE 5 1.000 27.418 13.246 36.950 -99.200 -91.000 TRP 11 1.040 18.903 17.952 34.579 -99.200 -91.000 TRP6 11 1.020 19.588 17.442 36.824 -99.200 -91.000 TYR 18 0.840 6.726 14.331 35.976 -99.200 -91.000 TYR 23 0.840 -1.113 17.416 35.707 -99.200 -91.000 PHE 36 1.000 2.984 16.447 31.017 -99.200 -91.000 PHE 40 1.000 7.843 11.615 32.338 -99.200 -91.000 TRP 43 1.040 9.501 10.319 23.958 -99.200 -91.000 TRP6 43 1.020 11.333 11.604 23.099 -99.200 -91.000 PHE 51 1.000 11.601 10.244 32.724 -99.200 -91.000 HIS 55 0.900 6.073 17.256 47.898 -99.200 -91.000 PHE 65 1.000 -1.082 27.455 33.537 -99.200 -91.000 TRP 68 1.040 1.506 39.573 25.979 -99.200 -91.000 TRP6 68 1.020 2.739 41.179 27.266 -99.200 -91.000 HIS 70 0.900 7.305 32.199 28.230 -99.200 -91.000 TYR 74 0.840 12.321 38.769 24.499 -99.200 -91.000 PHE 76 1.000 4.880 30.510 25.401 -99.200 -91.000 HIS 85 0.900 8.531 28.059 25.918 -99.200 -91.000 PHE 87 1.000 14.454 28.337 27.935 -99.200 -91.000 HIS 98 0.900 7.648 28.017 31.636 -99.200 -91.000 PHE 99 1.000 3.949 21.422 27.451 -99.200 -91.000 TRP 105 1.040 -1.746 21.378 23.398 -99.200 -91.000 TRP6 105 1.020 -2.743 22.822 21.764 -99.200 -91.000 TYR 112 0.840 -1.963 21.569 17.505 -99.200 -91.000 PHE 115 1.000 2.948 10.042 23.099 -99.200 -91.000 HIS 120 0.900 9.628 18.852 18.939 -99.200 -91.000 PHE 122 1.000 8.165 13.926 28.455 -99.200 -91.000 HIS 124 0.900 13.256 20.206 20.570 -99.200 -91.000 HIS 130 0.900 13.093 22.404 15.799 -99.200 -91.000 TYR 142 0.840 -0.504 16.799 16.625 -99.200 -91.000 TYR 144 0.840 -2.598 11.067 16.857 -99.200 -91.000 PHE 148 1.000 5.818 7.085 18.866 -99.200 -91.000 TYR 162 0.840 18.397 10.095 29.649 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hovA2 MET 1 HA 0.04 -0.07 0.12 -0.75 4.52 3.86 1hovA2 MET 1 HB2 0.05 0.02 -0.07 -0.04 2.15 2.11 1hovA2 MET 1 HB3 0.11 -0.14 0.01 -0.04 2.03 1.96 1hovA2 MET 1 HG2 0.06 -0.02 0.03 -0.04 2.63 2.67 1hovA2 MET 1 HG3 0.03 0.01 0.02 -0.04 2.56 2.58 1hovA2 MET 1 HE3 0.04 -0.00 0.00 -0.04 2.10 2.10 1hovA2 TYR 2 H 0.27 -0.01 0.02 -0.55 8.29 8.02 1hovA2 TYR 2 HA 0.21 0.10 0.34 -0.75 4.56 4.45 1hovA2 TYR 2 HB2 0.06 -0.06 0.18 -0.04 3.06 3.20 1hovA2 TYR 2 HB3 0.11 -0.03 0.10 -0.04 2.98 3.13 1hovA2 TYR 2 HD2 -0.01 -0.01 -0.01 -0.04 7.15 7.09 1hovA2 TYR 2 HE2 0.08 0.01 -0.03 -0.04 6.85 6.87 1hovA2 ASN 3 H 0.28 -0.02 0.02 -0.55 8.53 8.26 1hovA2 ASN 3 HA 0.11 -0.08 0.37 -0.75 4.76 4.41 1hovA2 ASN 3 HB2 0.04 0.36 0.02 -0.04 2.88 3.26 1hovA2 ASN 3 HB3 0.03 -0.04 0.01 -0.04 2.79 2.76 1hovA2 ASN 3 HD21 0.03 0.01 -0.06 -0.04 7.03 6.97 1hovA2 ASN 3 HD22 0.04 -0.05 -0.08 -0.04 7.74 7.61 1hovA2 PHE 4 H 0.17 0.02 0.08 -0.55 8.34 8.06 1hovA2 PHE 4 HA -0.33 0.25 0.86 -0.75 4.62 4.64 1hovA2 PHE 4 HB2 -0.24 -0.10 -0.00 -0.04 3.15 2.77 1hovA2 PHE 4 HB3 -0.61 0.13 0.06 -0.04 3.06 2.60 1hovA2 PHE 4 HD2 -0.29 -0.11 -0.44 -0.04 7.28 6.40 1hovA2 PHE 4 HE2 0.26 -0.01 -0.11 -0.04 7.38 7.47 1hovA2 PHE 4 HZ 0.34 -0.02 -0.06 -0.04 7.32 7.54 1hovA2 PHE 5 H -1.49 0.11 0.13 -0.55 8.34 6.53 1hovA2 PHE 5 HA 0.03 0.07 0.59 -0.75 4.62 4.56 1hovA2 PHE 5 HB2 0.02 0.08 0.05 -0.04 3.15 3.26 1hovA2 PHE 5 HB3 0.00 -0.06 0.09 -0.04 3.06 3.05 1hovA2 PHE 5 HD2 0.00 0.13 -0.02 -0.04 7.28 7.35 1hovA2 PHE 5 HE2 0.02 -0.02 0.03 -0.04 7.38 7.37 1hovA2 PHE 5 HZ 0.13 0.12 0.03 -0.04 7.32 7.56 1hovA2 PRO 6 HA 0.07 0.09 0.33 -0.51 4.44 4.41 1hovA2 PRO 6 HB2 0.05 -0.11 0.17 -0.04 2.28 2.35 1hovA2 PRO 6 HB3 0.05 0.02 0.11 -0.04 2.02 2.16 1hovA2 PRO 6 HG2 0.07 0.04 0.01 -0.04 2.03 2.11 1hovA2 PRO 6 HG3 0.06 0.02 0.07 -0.04 2.03 2.14 1hovA2 PRO 6 HD2 0.21 0.11 0.16 -0.04 3.68 4.11 1hovA2 PRO 6 HD3 0.13 0.15 0.20 -0.04 3.65 4.10 1hovA2 ARG 7 H 0.04 0.01 0.12 -0.55 8.46 8.08 1hovA2 ARG 7 HA 0.02 -0.07 0.36 -0.75 4.34 3.90 1hovA2 ARG 7 HB2 0.05 -0.11 -0.45 -0.04 1.90 1.36 1hovA2 ARG 7 HB3 0.08 0.19 0.47 -0.04 1.80 2.50 1hovA2 ARG 7 HG2 0.01 0.01 0.11 -0.04 1.67 1.76 1hovA2 ARG 7 HG3 0.01 -0.09 0.06 -0.04 1.67 1.61 1hovA2 ARG 7 HD2 -0.02 -0.02 0.04 -0.04 3.22 3.18 1hovA2 ARG 7 HD3 -0.02 -0.05 0.00 -0.04 3.22 3.11 1hovA2 LYS 8 H 0.00 -0.09 0.03 -0.55 8.42 7.81 1hovA2 LYS 8 HA -0.04 -0.01 0.36 -0.75 4.32 3.88 1hovA2 LYS 8 HB2 -0.01 0.23 0.06 -0.04 1.87 2.11 1hovA2 LYS 8 HB3 -0.04 0.04 -0.00 -0.04 1.79 1.74 1hovA2 LYS 8 HG2 -0.02 0.01 -0.03 -0.04 1.46 1.37 1hovA2 LYS 8 HG3 -0.01 -0.16 -0.13 -0.04 1.46 1.12 1hovA2 LYS 8 HD2 -0.00 0.14 -0.24 -0.04 1.69 1.55 1hovA2 LYS 8 HD3 -0.01 0.03 -0.07 -0.04 1.68 1.59 1hovA2 LYS 8 HE2 -0.01 0.02 -0.04 -0.04 2.99 2.93 1hovA2 LYS 8 HE3 -0.01 -0.02 -0.04 -0.04 2.99 2.88 1hovA2 PRO 9 HA -0.24 0.15 0.40 -0.51 4.44 4.24 1hovA2 PRO 9 HB2 -0.38 0.09 0.21 -0.04 2.28 2.16 1hovA2 PRO 9 HB3 -0.26 -0.03 0.05 -0.04 2.02 1.74 1hovA2 PRO 9 HG2 -0.16 0.06 0.08 -0.04 2.03 1.98 1hovA2 PRO 9 HG3 -0.14 -0.03 0.05 -0.04 2.03 1.87 1hovA2 PRO 9 HD2 -0.09 0.12 0.09 -0.04 3.68 3.77 1hovA2 PRO 9 HD3 -0.08 0.01 0.14 -0.04 3.65 3.68 1hovA2 LYS 10 H -0.07 0.67 -0.47 -0.55 8.42 8.00 1hovA2 LYS 10 HA -0.09 0.07 0.21 -0.75 4.32 3.75 1hovA2 LYS 10 HB2 0.07 -0.05 0.17 -0.04 1.87 2.02 1hovA2 LYS 10 HB3 0.02 0.01 0.16 -0.04 1.79 1.94 1hovA2 LYS 10 HG2 -0.03 -0.17 -0.10 -0.04 1.46 1.12 1hovA2 LYS 10 HG3 0.03 0.36 0.16 -0.04 1.46 1.97 1hovA2 LYS 10 HD2 0.00 0.01 0.06 -0.04 1.69 1.72 1hovA2 LYS 10 HD3 0.00 0.01 0.06 -0.04 1.68 1.71 1hovA2 LYS 10 HE2 -0.02 0.00 -0.04 -0.04 2.99 2.90 1hovA2 LYS 10 HE3 -0.01 -0.06 -0.03 -0.04 2.99 2.84 1hovA2 TRP 11 H 0.15 0.12 0.06 -0.55 7.97 7.76 1hovA2 TRP 11 HA 0.11 0.12 0.39 -0.75 4.62 4.48 1hovA2 TRP 11 HB2 0.04 -0.03 -0.18 -0.04 3.23 3.03 1hovA2 TRP 11 HB3 0.09 -0.03 0.22 -0.04 3.23 3.47 1hovA2 TRP 11 HD1 0.04 -0.07 -0.06 -0.04 7.22 7.08 1hovA2 TRP 11 HE1 -0.00 -0.03 -0.10 -0.04 10.20 10.02 1hovA2 TRP 11 HE3 0.17 -0.04 -0.08 -0.04 7.59 7.60 1hovA2 TRP 11 HZ2 -0.06 -0.07 0.03 -0.04 7.44 7.30 1hovA2 TRP 11 HZ3 0.26 -0.03 -0.06 -0.04 7.13 7.26 1hovA2 TRP 11 HH2 -0.13 -0.07 -0.02 -0.04 7.19 6.94 1hovA2 ASP 12 H 0.32 0.12 0.04 -0.55 8.40 8.33 1hovA2 ASP 12 HA 0.03 0.16 0.60 -0.75 4.63 4.66 1hovA2 ASP 12 HB2 -0.00 0.11 0.18 -0.04 2.71 2.96 1hovA2 ASP 12 HB3 0.17 -0.04 0.25 -0.04 2.70 3.04 1hovA2 LYS 13 H 0.35 0.45 0.04 -0.55 8.42 8.71 1hovA2 LYS 13 HA 0.21 0.06 0.76 -0.75 4.32 4.61 1hovA2 LYS 13 HB2 0.15 0.02 -0.06 -0.04 1.87 1.94 1hovA2 LYS 13 HB3 0.42 0.00 -0.25 -0.04 1.79 1.92 1hovA2 LYS 13 HG2 0.28 -0.04 -0.12 -0.04 1.46 1.53 1hovA2 LYS 13 HG3 0.14 0.08 0.09 -0.04 1.46 1.73 1hovA2 LYS 13 HD2 -0.13 0.05 -0.15 -0.04 1.69 1.41 1hovA2 LYS 13 HD3 -0.01 0.05 0.01 -0.04 1.68 1.69 1hovA2 LYS 13 HE2 -0.68 0.04 0.08 -0.04 2.99 2.39 1hovA2 LYS 13 HE3 -0.35 -0.31 0.22 -0.04 2.99 2.51 1hovA2 ASN 14 H 0.11 0.12 0.00 -0.55 8.53 8.21 1hovA2 ASN 14 HA -0.04 0.03 0.34 -0.75 4.76 4.33 1hovA2 ASN 14 HB2 0.01 -0.07 0.20 -0.04 2.88 2.98 1hovA2 ASN 14 HB3 -0.04 0.01 0.17 -0.04 2.79 2.89 1hovA2 ASN 14 HD21 0.00 -0.03 0.09 -0.04 7.03 7.05 1hovA2 ASN 14 HD22 0.03 -0.02 0.05 -0.04 7.74 7.76 1hovA2 GLN 15 H -0.04 -0.01 0.02 -0.55 8.47 7.89 1hovA2 GLN 15 HA -0.15 0.24 0.55 -0.75 4.36 4.24 1hovA2 GLN 15 HB2 -0.07 0.02 0.03 -0.04 2.15 2.09 1hovA2 GLN 15 HB3 -0.05 -0.07 0.14 -0.04 2.02 1.99 1hovA2 GLN 15 HG2 -0.02 -0.09 0.03 -0.04 2.40 2.28 1hovA2 GLN 15 HG3 -0.04 0.03 0.04 -0.04 2.39 2.38 1hovA2 GLN 15 HE21 -0.00 -0.04 0.04 -0.04 6.97 6.93 1hovA2 GLN 15 HE22 -0.01 -0.01 0.02 -0.04 7.69 7.65 1hovA2 ILE 16 H -0.39 0.48 0.52 -0.55 8.25 8.32 1hovA2 ILE 16 HA -0.25 0.18 0.92 -0.75 4.18 4.29 1hovA2 ILE 16 HB -0.89 -0.17 0.07 -0.04 1.89 0.86 1hovA2 ILE 16 HG12 -0.28 0.37 -0.03 -0.04 1.49 1.51 1hovA2 ILE 16 HG13 -0.84 0.08 0.10 -0.04 1.21 0.51 1hovA2 ILE 16 HG23 -0.23 -0.00 0.10 -0.04 0.93 0.76 1hovA2 ILE 16 HD13 -0.33 -0.04 0.00 -0.04 0.88 0.47 1hovA2 THR 17 H -0.20 0.21 0.26 -0.55 8.28 8.00 1hovA2 THR 17 HA -0.01 0.36 1.05 -0.75 4.39 5.04 1hovA2 THR 17 HB -0.03 -0.01 -0.01 -0.04 4.32 4.23 1hovA2 THR 17 HG23 -0.02 0.02 -0.10 -0.04 1.22 1.08 1hovA2 TYR 18 H 0.35 0.50 0.39 -0.55 8.29 8.97 1hovA2 TYR 18 HA -0.04 0.19 0.90 -0.75 4.56 4.85 1hovA2 TYR 18 HB2 0.08 0.13 0.11 -0.04 3.06 3.34 1hovA2 TYR 18 HB3 0.09 -0.04 -0.19 -0.04 2.98 2.79 1hovA2 TYR 18 HD2 0.18 0.07 0.06 -0.04 7.15 7.41 1hovA2 TYR 18 HE2 0.23 -0.07 -0.11 -0.04 6.85 6.86 1hovA2 ARG 19 H -0.15 0.63 0.26 -0.55 8.46 8.65 1hovA2 ARG 19 HA -0.46 0.07 0.84 -0.75 4.34 4.04 1hovA2 ARG 19 HB2 -0.17 0.34 -0.07 -0.04 1.90 1.96 1hovA2 ARG 19 HB3 -0.16 -0.05 -0.03 -0.04 1.80 1.52 1hovA2 ARG 19 HG2 -0.17 -0.04 -0.17 -0.04 1.67 1.25 1hovA2 ARG 19 HG3 -0.23 -0.13 -0.55 -0.04 1.67 0.72 1hovA2 ARG 19 HD2 -0.21 0.19 0.15 -0.04 3.22 3.31 1hovA2 ARG 19 HD3 -0.16 -0.11 -0.45 -0.04 3.22 2.47 1hovA2 ILE 20 H -0.58 0.14 0.08 -0.55 8.25 7.34 1hovA2 ILE 20 HA -0.42 0.11 0.71 -0.75 4.18 3.81 1hovA2 ILE 20 HB -0.96 -0.03 0.14 -0.04 1.89 1.00 1hovA2 ILE 20 HG12 -1.05 0.01 -0.08 -0.04 1.49 0.33 1hovA2 ILE 20 HG13 -0.75 0.01 -0.13 -0.04 1.21 0.30 1hovA2 ILE 20 HG23 -0.77 -0.02 -0.29 -0.04 0.93 -0.19 1hovA2 ILE 20 HD13 -0.36 -0.00 -0.02 -0.04 0.88 0.45 1hovA2 ILE 21 H -0.25 0.94 0.39 -0.55 8.25 8.78 1hovA2 ILE 21 HA -0.20 0.07 0.61 -0.75 4.18 3.90 1hovA2 ILE 21 HB -0.17 0.02 0.13 -0.04 1.89 1.83 1hovA2 ILE 21 HG12 -0.16 -0.04 -0.10 -0.04 1.49 1.15 1hovA2 ILE 21 HG13 -0.18 0.16 0.11 -0.04 1.21 1.27 1hovA2 ILE 21 HG23 -0.13 -0.03 0.12 -0.04 0.93 0.85 1hovA2 ILE 21 HD13 -0.11 -0.01 -0.04 -0.04 0.88 0.68 1hovA2 GLY 22 H -0.33 0.01 -0.80 -0.55 8.43 6.77 1hovA2 GLY 22 HA2 0.08 -0.04 0.27 -0.51 4.01 3.81 1hovA2 GLY 22 HA3 0.13 0.05 0.46 -0.51 4.01 4.14 1hovA2 TYR 23 H -0.08 0.09 -0.02 -0.55 8.29 7.74 1hovA2 TYR 23 HA -0.09 0.05 0.27 -0.75 4.56 4.04 1hovA2 TYR 23 HB2 0.01 0.07 0.15 -0.04 3.06 3.25 1hovA2 TYR 23 HB3 0.03 -0.13 0.13 -0.04 2.98 2.97 1hovA2 TYR 23 HD2 -0.12 0.03 -0.04 -0.04 7.15 6.99 1hovA2 TYR 23 HE2 -0.18 0.02 -0.04 -0.04 6.85 6.62 1hovA2 THR 24 H 0.21 -0.01 0.04 -0.55 8.28 7.97 1hovA2 THR 24 HA 0.08 0.40 0.86 -0.75 4.39 4.98 1hovA2 THR 24 HB 0.17 -0.13 -0.06 -0.04 4.32 4.25 1hovA2 THR 24 HG23 0.09 -0.06 -0.22 -0.04 1.22 0.98 1hovA2 PRO 25 HA -0.24 0.13 0.45 -0.51 4.44 4.27 1hovA2 PRO 25 HB2 -0.07 -0.07 -0.02 -0.04 2.28 2.08 1hovA2 PRO 25 HB3 -0.20 0.13 0.02 -0.04 2.02 1.93 1hovA2 PRO 25 HG2 0.02 -0.19 0.15 -0.04 2.03 1.96 1hovA2 PRO 25 HG3 -0.09 0.55 0.39 -0.04 2.03 2.85 1hovA2 PRO 25 HD2 0.08 -0.10 0.26 -0.04 3.68 3.88 1hovA2 PRO 25 HD3 -0.03 0.44 0.31 -0.04 3.65 4.33 1hovA2 ASP 26 H 0.03 0.10 -0.12 -0.55 8.40 7.86 1hovA2 ASP 26 HA 0.01 0.16 0.56 -0.75 4.63 4.60 1hovA2 ASP 26 HB2 0.00 0.14 -0.08 -0.04 2.71 2.73 1hovA2 ASP 26 HB3 0.03 -0.08 0.02 -0.04 2.70 2.63 1hovA2 LEU 27 H 0.03 0.30 0.03 -0.55 8.37 8.18 1hovA2 LEU 27 HA 0.03 0.16 0.60 -0.75 4.35 4.39 1hovA2 LEU 27 HB2 0.04 -0.12 0.25 -0.04 1.64 1.77 1hovA2 LEU 27 HB3 0.08 0.18 -0.24 -0.04 1.64 1.61 1hovA2 LEU 27 HG 0.01 0.00 -0.05 -0.04 1.64 1.57 1hovA2 LEU 27 HD13 0.09 0.04 -0.05 -0.04 0.93 0.97 1hovA2 LEU 27 HD23 0.04 -0.06 -0.33 -0.04 0.89 0.50 1hovA2 ASP 28 H 0.01 0.09 0.20 -0.55 8.40 8.15 1hovA2 ASP 28 HA -0.01 0.27 0.60 -0.75 4.63 4.73 1hovA2 ASP 28 HB2 -0.01 -0.03 0.26 -0.04 2.71 2.89 1hovA2 ASP 28 HB3 -0.02 -0.18 0.11 -0.04 2.70 2.57 1hovA2 PRO 29 HA -0.26 0.10 0.45 -0.51 4.44 4.22 1hovA2 PRO 29 HB2 -0.08 0.09 0.03 -0.04 2.28 2.28 1hovA2 PRO 29 HB3 -0.02 0.11 0.14 -0.04 2.02 2.21 1hovA2 PRO 29 HG2 -0.02 0.05 0.12 -0.04 2.03 2.13 1hovA2 PRO 29 HG3 0.00 0.14 0.12 -0.04 2.03 2.25 1hovA2 PRO 29 HD2 -0.02 0.05 0.30 -0.04 3.68 3.97 1hovA2 PRO 29 HD3 -0.01 0.33 0.33 -0.04 3.65 4.26 1hovA2 GLU 30 H -0.06 0.15 -0.10 -0.55 8.60 8.04 1hovA2 GLU 30 HA -0.07 0.19 0.44 -0.75 4.29 4.10 1hovA2 GLU 30 HB2 -0.03 -0.06 0.07 -0.04 2.09 2.04 1hovA2 GLU 30 HB3 -0.02 0.07 0.00 -0.04 1.99 2.01 1hovA2 GLU 30 HG2 -0.03 -0.05 -0.01 -0.04 2.34 2.21 1hovA2 GLU 30 HG3 -0.01 0.05 0.03 -0.04 2.34 2.36 1hovA2 THR 31 H -0.05 -0.08 -0.50 -0.55 8.28 7.10 1hovA2 THR 31 HA -0.02 0.15 0.47 -0.75 4.39 4.23 1hovA2 THR 31 HB -0.02 0.04 0.30 -0.04 4.32 4.60 1hovA2 THR 31 HG23 0.01 -0.01 -0.00 -0.04 1.22 1.17 1hovA2 VAL 32 H -0.07 0.90 0.10 -0.55 8.24 8.63 1hovA2 VAL 32 HA 0.07 -0.04 0.31 -0.75 4.13 3.71 1hovA2 VAL 32 HB -0.04 0.05 0.06 -0.04 2.12 2.14 1hovA2 VAL 32 HG13 -0.83 0.02 -0.02 -0.04 0.97 0.10 1hovA2 VAL 32 HG23 0.26 -0.02 -0.07 -0.04 0.95 1.08 1hovA2 ASP 33 H -0.29 0.46 -0.52 -0.55 8.40 7.51 1hovA2 ASP 33 HA -0.01 0.01 0.38 -0.75 4.63 4.25 1hovA2 ASP 33 HB2 -0.29 -0.04 0.11 -0.04 2.71 2.46 1hovA2 ASP 33 HB3 -0.13 0.02 0.22 -0.04 2.70 2.77 1hovA2 ASP 34 H -0.02 0.40 -0.64 -0.55 8.40 7.60 1hovA2 ASP 34 HA 0.02 0.05 0.57 -0.75 4.63 4.52 1hovA2 ASP 34 HB2 -0.01 0.23 0.31 -0.04 2.71 3.20 1hovA2 ASP 34 HB3 -0.02 -0.10 0.06 -0.04 2.70 2.59 1hovA2 ALA 35 H 0.01 0.44 -0.05 -0.55 8.40 8.25 1hovA2 ALA 35 HA -0.17 -0.01 0.30 -0.75 4.34 3.70 1hovA2 ALA 35 HB3 -0.13 0.01 -0.21 -0.04 1.41 1.04 1hovA2 PHE 36 H 0.22 0.34 -0.33 -0.55 8.34 8.03 1hovA2 PHE 36 HA -0.43 0.09 0.38 -0.75 4.62 3.90 1hovA2 PHE 36 HB2 0.23 0.03 0.06 -0.04 3.15 3.42 1hovA2 PHE 36 HB3 0.45 0.04 -0.09 -0.04 3.06 3.42 1hovA2 PHE 36 HD2 0.18 0.19 -0.04 -0.04 7.28 7.57 1hovA2 PHE 36 HE2 0.02 -0.00 -0.10 -0.04 7.38 7.25 1hovA2 PHE 36 HZ -0.58 0.07 -0.10 -0.04 7.32 6.68 1hovA2 ALA 37 H 0.23 0.43 -0.17 -0.55 8.40 8.34 1hovA2 ALA 37 HA 0.32 0.03 0.34 -0.75 4.34 4.28 1hovA2 ALA 37 HB3 0.10 0.04 0.16 -0.04 1.41 1.67 1hovA2 ARG 38 H -0.07 0.85 -0.13 -0.55 8.46 8.56 1hovA2 ARG 38 HA -0.09 -0.00 0.48 -0.75 4.34 3.98 1hovA2 ARG 38 HB2 -0.42 0.03 0.12 -0.04 1.90 1.59 1hovA2 ARG 38 HB3 -0.41 -0.05 0.03 -0.04 1.80 1.33 1hovA2 ARG 38 HG2 -0.10 -0.02 0.03 -0.04 1.67 1.53 1hovA2 ARG 38 HG3 -0.08 0.08 0.11 -0.04 1.67 1.74 1hovA2 ARG 38 HD2 -0.06 -0.06 -0.05 -0.04 3.22 3.00 1hovA2 ARG 38 HD3 -0.17 -0.06 -0.16 -0.04 3.22 2.80 1hovA2 ALA 39 H -0.41 0.73 -0.11 -0.55 8.40 8.05 1hovA2 ALA 39 HA -0.20 -0.09 0.29 -0.75 4.34 3.59 1hovA2 ALA 39 HB3 -1.35 0.04 0.05 -0.04 1.41 0.10 1hovA2 PHE 40 H -0.23 0.56 -0.50 -0.55 8.34 7.62 1hovA2 PHE 40 HA -0.10 0.05 0.40 -0.75 4.62 4.22 1hovA2 PHE 40 HB2 -0.11 0.17 0.14 -0.04 3.15 3.31 1hovA2 PHE 40 HB3 -0.25 -0.05 0.03 -0.04 3.06 2.76 1hovA2 PHE 40 HD2 -1.40 0.02 -0.13 -0.04 7.28 5.73 1hovA2 PHE 40 HE2 -0.63 -0.04 -0.16 -0.04 7.38 6.51 1hovA2 PHE 40 HZ -0.34 -0.03 -0.13 -0.04 7.32 6.78 1hovA2 GLN 41 H 0.10 0.39 -0.02 -0.55 8.47 8.39 1hovA2 GLN 41 HA 0.13 0.06 0.57 -0.75 4.36 4.37 1hovA2 GLN 41 HB2 0.06 0.03 0.17 -0.04 2.15 2.37 1hovA2 GLN 41 HB3 0.01 -0.06 0.29 -0.04 2.02 2.22 1hovA2 GLN 41 HG2 0.04 -0.02 -0.15 -0.04 2.40 2.23 1hovA2 GLN 41 HG3 0.04 0.00 0.03 -0.04 2.39 2.43 1hovA2 GLN 41 HE21 -0.01 -0.03 -0.01 -0.04 6.97 6.88 1hovA2 GLN 41 HE22 0.00 0.02 -0.03 -0.04 7.69 7.64 1hovA2 VAL 42 H 0.03 0.61 0.11 -0.55 8.24 8.44 1hovA2 VAL 42 HA 0.09 0.02 0.33 -0.75 4.13 3.81 1hovA2 VAL 42 HB 0.79 -0.04 -0.08 -0.04 2.12 2.75 1hovA2 VAL 42 HG13 0.00 -0.03 -0.03 -0.04 0.97 0.88 1hovA2 VAL 42 HG23 0.14 -0.04 -0.26 -0.04 0.95 0.75 1hovA2 TRP 43 H 0.44 0.27 -0.92 -0.55 7.97 7.22 1hovA2 TRP 43 HA 0.18 0.04 0.75 -0.75 4.62 4.83 1hovA2 TRP 43 HB2 0.22 0.36 0.13 -0.04 3.23 3.90 1hovA2 TRP 43 HB3 0.20 -0.03 -0.00 -0.04 3.23 3.36 1hovA2 TRP 43 HD1 0.32 -0.06 -0.23 -0.04 7.22 7.21 1hovA2 TRP 43 HE1 0.17 -0.11 -0.11 -0.04 10.20 10.10 1hovA2 TRP 43 HE3 0.19 0.05 -0.07 -0.04 7.59 7.72 1hovA2 TRP 43 HZ2 0.05 -0.06 -0.23 -0.04 7.44 7.16 1hovA2 TRP 43 HZ3 0.15 0.02 -0.04 -0.04 7.13 7.22 1hovA2 TRP 43 HH2 0.06 -0.10 -0.09 -0.04 7.19 7.02 1hovA2 SER 44 H 0.28 0.27 0.01 -0.55 8.46 8.47 1hovA2 SER 44 HA 0.21 0.05 0.79 -0.75 4.49 4.78 1hovA2 SER 44 HB2 0.34 -0.04 0.23 -0.04 3.95 4.43 1hovA2 SER 44 HB3 0.20 -0.11 0.33 -0.04 3.93 4.31 1hovA2 ASP 45 H 0.11 0.90 0.06 -0.55 8.40 8.92 1hovA2 ASP 45 HA 0.03 -0.01 0.38 -0.75 4.63 4.27 1hovA2 ASP 45 HB2 -0.02 -0.09 0.08 -0.04 2.71 2.64 1hovA2 ASP 45 HB3 0.02 -0.03 0.02 -0.04 2.70 2.67 1hovA2 VAL 46 H 0.05 0.19 -1.03 -0.55 8.24 6.90 1hovA2 VAL 46 HA -0.01 0.13 0.79 -0.75 4.13 4.28 1hovA2 VAL 46 HB -0.07 -0.06 -0.07 -0.04 2.12 1.88 1hovA2 VAL 46 HG13 -0.02 -0.00 -0.14 -0.04 0.97 0.77 1hovA2 VAL 46 HG23 -0.02 -0.04 0.09 -0.04 0.95 0.94 1hovA2 THR 47 H 0.04 0.66 -0.21 -0.55 8.28 8.23 1hovA2 THR 47 HA 0.03 0.07 0.39 -0.75 4.39 4.13 1hovA2 THR 47 HB 0.07 0.22 0.06 -0.04 4.32 4.63 1hovA2 THR 47 HG23 0.05 -0.05 -0.09 -0.04 1.22 1.09 1hovA2 PRO 48 HA 0.01 0.12 0.43 -0.51 4.44 4.50 1hovA2 PRO 48 HB2 0.00 -0.02 0.23 -0.04 2.28 2.46 1hovA2 PRO 48 HB3 0.01 0.01 0.11 -0.04 2.02 2.10 1hovA2 PRO 48 HG2 0.02 0.01 0.07 -0.04 2.03 2.09 1hovA2 PRO 48 HG3 0.02 0.03 0.08 -0.04 2.03 2.12 1hovA2 PRO 48 HD2 0.03 0.04 0.12 -0.04 3.68 3.84 1hovA2 PRO 48 HD3 0.03 0.18 0.15 -0.04 3.65 3.96 1hovA2 LEU 49 H 0.01 0.72 -0.13 -0.55 8.37 8.43 1hovA2 LEU 49 HA -0.16 0.08 0.78 -0.75 4.35 4.30 1hovA2 LEU 49 HB2 0.03 0.06 0.11 -0.04 1.64 1.80 1hovA2 LEU 49 HB3 -0.33 0.03 -0.07 -0.04 1.64 1.23 1hovA2 LEU 49 HG -0.25 -0.10 -0.25 -0.04 1.64 1.00 1hovA2 LEU 49 HD13 -1.11 0.01 -0.06 -0.04 0.93 -0.26 1hovA2 LEU 49 HD23 -0.41 0.05 -0.08 -0.04 0.89 0.42 1hovA2 ARG 50 H -0.17 0.18 -0.04 -0.55 8.46 7.87 1hovA2 ARG 50 HA 0.01 0.15 0.92 -0.75 4.34 4.67 1hovA2 ARG 50 HB2 -0.05 -0.01 -0.02 -0.04 1.90 1.78 1hovA2 ARG 50 HB3 -0.08 -0.04 0.07 -0.04 1.80 1.71 1hovA2 ARG 50 HG2 -0.02 -0.05 -0.03 -0.04 1.67 1.53 1hovA2 ARG 50 HG3 -0.01 0.08 -0.01 -0.04 1.67 1.69 1hovA2 ARG 50 HD2 0.03 0.08 0.00 -0.04 3.22 3.29 1hovA2 ARG 50 HD3 0.00 -0.02 -0.14 -0.04 3.22 3.02 1hovA2 PHE 51 H 0.15 0.16 0.12 -0.55 8.34 8.22 1hovA2 PHE 51 HA -0.28 0.11 0.74 -0.75 4.62 4.43 1hovA2 PHE 51 HB2 -0.64 -0.04 0.08 -0.04 3.15 2.50 1hovA2 PHE 51 HB3 -1.09 -0.00 -0.10 -0.04 3.06 1.83 1hovA2 PHE 51 HD2 -0.37 0.00 -0.10 -0.04 7.28 6.77 1hovA2 PHE 51 HE2 0.03 0.04 -0.07 -0.04 7.38 7.34 1hovA2 PHE 51 HZ 0.01 0.05 -0.07 -0.04 7.32 7.26 1hovA2 SER 52 H -0.13 0.67 0.31 -0.55 8.46 8.76 1hovA2 SER 52 HA -0.02 0.09 0.96 -0.75 4.49 4.76 1hovA2 SER 52 HB2 -0.06 0.29 0.15 -0.04 3.95 4.29 1hovA2 SER 52 HB3 -0.00 -0.03 -0.06 -0.04 3.93 3.80 1hovA2 ARG 53 H 0.06 0.12 0.16 -0.55 8.46 8.25 1hovA2 ARG 53 HA 0.37 0.16 0.79 -0.75 4.34 4.91 1hovA2 ARG 53 HB2 0.11 -0.04 0.13 -0.04 1.90 2.05 1hovA2 ARG 53 HB3 0.17 0.01 0.03 -0.04 1.80 1.97 1hovA2 ARG 53 HG2 0.36 0.01 -0.05 -0.04 1.67 1.95 1hovA2 ARG 53 HG3 0.11 -0.03 -0.03 -0.04 1.67 1.68 1hovA2 ARG 53 HD2 0.09 -0.01 0.04 -0.04 3.22 3.30 1hovA2 ARG 53 HD3 0.15 -0.03 -0.00 -0.04 3.22 3.30 1hovA2 ILE 54 H 0.06 0.57 0.36 -0.55 8.25 8.68 1hovA2 ILE 54 HA 0.09 0.07 0.98 -0.75 4.18 4.56 1hovA2 ILE 54 HB -0.02 0.12 -0.09 -0.04 1.89 1.86 1hovA2 ILE 54 HG12 0.06 -0.10 0.12 -0.04 1.49 1.54 1hovA2 ILE 54 HG13 -0.05 0.09 -0.08 -0.04 1.21 1.12 1hovA2 ILE 54 HG23 0.03 -0.02 -0.16 -0.04 0.93 0.74 1hovA2 ILE 54 HD13 -0.02 0.03 -0.11 -0.04 0.88 0.74 1hovA2 HIS 55 H 0.31 0.06 0.08 -0.55 8.41 8.32 1hovA2 HIS 55 HA -0.05 0.01 0.34 -0.75 4.63 4.17 1hovA2 HIS 55 HB2 -0.03 -0.11 0.21 -0.04 3.26 3.30 1hovA2 HIS 55 HB3 -0.02 -0.01 0.15 -0.04 3.20 3.28 1hovA2 HIS 55 HD2 -0.01 -0.08 0.04 -0.04 6.97 6.87 1hovA2 HIS 55 HE1 -0.01 -0.08 -0.04 -0.04 7.75 7.57 1hovA2 ASP 56 H -0.04 -0.02 0.11 -0.55 8.40 7.90 1hovA2 ASP 56 HA -0.20 0.15 0.39 -0.75 4.63 4.21 1hovA2 ASP 56 HB2 -0.02 -0.06 0.13 -0.04 2.71 2.71 1hovA2 ASP 56 HB3 -0.10 0.00 -0.03 -0.04 2.70 2.53 1hovA2 GLY 57 H -0.16 0.12 0.12 -0.55 8.43 7.96 1hovA2 GLY 57 HA2 -0.09 -0.05 0.26 -0.51 4.01 3.61 1hovA2 GLY 57 HA3 -0.20 0.18 0.85 -0.51 4.01 4.33 1hovA2 GLU 58 H -0.05 0.07 0.09 -0.55 8.60 8.16 1hovA2 GLU 58 HA -0.00 0.11 0.58 -0.75 4.29 4.23 1hovA2 GLU 58 HB2 0.03 -0.06 0.10 -0.04 2.09 2.11 1hovA2 GLU 58 HB3 0.06 0.05 -0.12 -0.04 1.99 1.94 1hovA2 GLU 58 HG2 0.17 0.05 0.00 -0.04 2.34 2.53 1hovA2 GLU 58 HG3 0.06 0.01 0.01 -0.04 2.34 2.38 1hovA2 ALA 59 H 0.02 0.24 0.12 -0.55 8.40 8.24 1hovA2 ALA 59 HA -0.03 0.03 0.38 -0.75 4.34 3.97 1hovA2 ALA 59 HB3 -0.06 0.02 -0.38 -0.04 1.41 0.95 1hovA2 ASP 60 H -0.10 0.25 0.08 -0.55 8.40 8.08 1hovA2 ASP 60 HA -0.11 0.06 0.59 -0.75 4.63 4.41 1hovA2 ASP 60 HB2 -0.36 0.12 0.41 -0.04 2.71 2.84 1hovA2 ASP 60 HB3 -0.67 0.03 0.15 -0.04 2.70 2.17 1hovA2 ILE 61 H -0.05 0.29 0.30 -0.55 8.25 8.25 1hovA2 ILE 61 HA 0.04 0.26 0.56 -0.75 4.18 4.29 1hovA2 ILE 61 HB 0.28 -0.16 -0.02 -0.04 1.89 1.95 1hovA2 ILE 61 HG12 0.16 0.03 0.10 -0.04 1.49 1.74 1hovA2 ILE 61 HG13 0.26 -0.03 -0.04 -0.04 1.21 1.36 1hovA2 ILE 61 HG23 0.08 -0.02 0.10 -0.04 0.93 1.05 1hovA2 ILE 61 HD13 -0.09 0.03 0.04 -0.04 0.88 0.82 1hovA2 MET 62 H 0.02 0.33 -0.08 -0.55 8.47 8.20 1hovA2 MET 62 HA -0.07 0.19 1.03 -0.75 4.52 4.91 1hovA2 MET 62 HB2 -0.04 0.16 -0.06 -0.04 2.15 2.17 1hovA2 MET 62 HB3 -0.10 -0.07 0.04 -0.04 2.03 1.85 1hovA2 MET 62 HG2 -0.09 -0.07 -0.04 -0.04 2.63 2.39 1hovA2 MET 62 HG3 -0.11 0.13 0.11 -0.04 2.56 2.64 1hovA2 MET 62 HE3 -0.02 -0.01 0.00 -0.04 2.10 2.03 1hovA2 ILE 63 H -0.14 0.34 0.19 -0.55 8.25 8.09 1hovA2 ILE 63 HA 0.01 0.31 0.99 -0.75 4.18 4.74 1hovA2 ILE 63 HB -0.30 -0.17 0.06 -0.04 1.89 1.44 1hovA2 ILE 63 HG12 0.49 -0.01 -0.10 -0.04 1.49 1.82 1hovA2 ILE 63 HG13 0.21 0.08 -0.25 -0.04 1.21 1.21 1hovA2 ILE 63 HG23 -0.13 0.03 -0.03 -0.04 0.93 0.75 1hovA2 ILE 63 HD13 0.16 0.01 -0.23 -0.04 0.88 0.77 1hovA2 ASN 64 H 0.05 0.57 0.37 -0.55 8.53 8.98 1hovA2 ASN 64 HA -0.10 0.05 0.36 -0.75 4.76 4.32 1hovA2 ASN 64 HB2 -0.12 0.06 -0.38 -0.04 2.88 2.41 1hovA2 ASN 64 HB3 0.08 0.02 -0.17 -0.04 2.79 2.68 1hovA2 ASN 64 HD21 -0.16 0.00 -0.03 -0.04 7.03 6.80 1hovA2 ASN 64 HD22 -0.45 -0.03 0.07 -0.04 7.74 7.29 1hovA2 PHE 65 H -0.60 0.16 0.15 -0.55 8.34 7.51 1hovA2 PHE 65 HA 0.13 0.11 1.07 -0.75 4.62 5.17 1hovA2 PHE 65 HB2 0.04 0.00 -0.15 -0.04 3.15 3.01 1hovA2 PHE 65 HB3 0.06 0.14 -0.12 -0.04 3.06 3.09 1hovA2 PHE 65 HD2 0.00 0.03 -0.33 -0.04 7.28 6.94 1hovA2 PHE 65 HE2 -0.00 -0.06 -0.04 -0.04 7.38 7.23 1hovA2 PHE 65 HZ -0.00 -0.03 -0.02 -0.04 7.32 7.24 1hovA2 GLY 66 H 0.19 0.50 0.14 -0.55 8.43 8.71 1hovA2 GLY 66 HA2 0.10 -0.03 0.43 -0.51 4.01 4.00 1hovA2 GLY 66 HA3 -0.18 0.21 0.22 -0.51 4.01 3.75 1hovA2 ARG 67 H 0.15 0.12 -0.10 -0.55 8.46 8.07 1hovA2 ARG 67 HA 0.21 0.20 0.55 -0.75 4.34 4.55 1hovA2 ARG 67 HB2 0.15 0.01 0.18 -0.04 1.90 2.20 1hovA2 ARG 67 HB3 0.12 -0.06 0.07 -0.04 1.80 1.90 1hovA2 ARG 67 HG2 0.16 0.07 0.03 -0.04 1.67 1.89 1hovA2 ARG 67 HG3 0.20 -0.20 0.04 -0.04 1.67 1.68 1hovA2 ARG 67 HD2 0.11 0.07 0.01 -0.04 3.22 3.37 1hovA2 ARG 67 HD3 0.11 0.02 0.03 -0.04 3.22 3.34 1hovA2 TRP 68 H 0.30 0.12 0.08 -0.55 7.97 7.92 1hovA2 TRP 68 HA 0.08 -0.00 0.40 -0.75 4.62 4.34 1hovA2 TRP 68 HB2 0.03 0.01 0.16 -0.04 3.23 3.39 1hovA2 TRP 68 HB3 0.03 0.01 0.01 -0.04 3.23 3.24 1hovA2 TRP 68 HD1 0.02 0.05 0.05 -0.04 7.22 7.29 1hovA2 TRP 68 HE1 0.03 0.01 0.03 -0.04 10.20 10.23 1hovA2 TRP 68 HE3 0.03 0.01 -0.24 -0.04 7.59 7.34 1hovA2 TRP 68 HZ2 0.03 0.01 0.00 -0.04 7.44 7.44 1hovA2 TRP 68 HZ3 0.01 0.01 -0.07 -0.04 7.13 7.04 1hovA2 TRP 68 HH2 0.01 0.01 -0.03 -0.04 7.19 7.14 1hovA2 GLU 69 H 0.27 -0.02 -0.42 -0.55 8.60 7.89 1hovA2 GLU 69 HA 0.17 0.07 0.36 -0.75 4.29 4.14 1hovA2 GLU 69 HB2 0.18 -0.03 0.03 -0.04 2.09 2.23 1hovA2 GLU 69 HB3 0.12 -0.04 0.05 -0.04 1.99 2.07 1hovA2 GLU 69 HG2 0.03 0.07 0.02 -0.04 2.34 2.42 1hovA2 GLU 69 HG3 0.06 -0.01 -0.04 -0.04 2.34 2.31 1hovA2 HIS 70 H 0.00 0.78 -0.36 -0.55 8.41 8.29 1hovA2 HIS 70 HA -0.26 0.00 0.08 -0.75 4.63 3.70 1hovA2 HIS 70 HB2 -0.13 0.16 -0.11 -0.04 3.26 3.14 1hovA2 HIS 70 HB3 -0.19 -0.23 0.01 -0.04 3.20 2.75 1hovA2 HIS 70 HD2 -0.72 -0.00 -0.11 -0.04 6.97 6.09 1hovA2 HIS 70 HE1 -0.44 -0.07 -0.07 -0.04 7.75 7.14 1hovA2 GLY 71 H -0.05 0.04 -0.24 -0.55 8.43 7.63 1hovA2 GLY 71 HA2 -0.08 -0.07 0.22 -0.51 4.01 3.56 1hovA2 GLY 71 HA3 -0.13 0.23 0.65 -0.51 4.01 4.25 1hovA2 ASP 72 H -0.23 0.05 -0.10 -0.55 8.40 7.57 1hovA2 ASP 72 HA -0.18 0.12 0.57 -0.75 4.63 4.39 1hovA2 ASP 72 HB2 -0.27 -0.04 0.12 -0.04 2.71 2.48 1hovA2 ASP 72 HB3 -0.38 0.10 -0.33 -0.04 2.70 2.05 1hovA2 GLY 73 H -0.16 -0.08 0.03 -0.55 8.43 7.68 1hovA2 GLY 73 HA2 -0.20 -0.08 0.38 -0.51 4.01 3.60 1hovA2 GLY 73 HA3 -0.15 0.17 0.66 -0.51 4.01 4.18 1hovA2 TYR 74 H -0.45 -0.01 0.12 -0.55 8.29 7.41 1hovA2 TYR 74 HA -0.16 -0.05 0.40 -0.75 4.56 3.99 1hovA2 TYR 74 HB2 -0.05 0.27 -0.27 -0.04 3.06 2.97 1hovA2 TYR 74 HB3 -0.07 0.00 0.08 -0.04 2.98 2.95 1hovA2 TYR 74 HD2 -0.04 0.06 -0.05 -0.04 7.15 7.07 1hovA2 TYR 74 HE2 -0.01 -0.00 -0.00 -0.04 6.85 6.80 1hovA2 PRO 75 HA -1.03 0.21 0.53 -0.51 4.44 3.64 1hovA2 PRO 75 HB2 -0.43 -0.07 0.17 -0.04 2.28 1.90 1hovA2 PRO 75 HB3 -1.32 0.00 0.14 -0.04 2.02 0.80 1hovA2 PRO 75 HG2 -0.08 0.03 -0.00 -0.04 2.03 1.93 1hovA2 PRO 75 HG3 -0.04 0.02 0.07 -0.04 2.03 2.03 1hovA2 PRO 75 HD2 0.10 0.13 0.16 -0.04 3.68 4.02 1hovA2 PRO 75 HD3 -0.03 0.07 0.19 -0.04 3.65 3.84 1hovA2 PHE 76 H -0.25 0.14 0.10 -0.55 8.34 7.78 1hovA2 PHE 76 HA -0.18 -0.01 0.29 -0.75 4.62 3.97 1hovA2 PHE 76 HB2 -0.24 0.36 -0.09 -0.04 3.15 3.15 1hovA2 PHE 76 HB3 -0.34 0.24 -0.34 -0.04 3.06 2.58 1hovA2 PHE 76 HD2 -0.29 0.11 -0.06 -0.04 7.28 7.00 1hovA2 PHE 76 HE2 -0.51 -0.02 -0.21 -0.04 7.38 6.60 1hovA2 PHE 76 HZ 0.13 -0.06 -0.27 -0.04 7.32 7.08 1hovA2 ASP 77 H -2.18 0.15 0.03 -0.55 8.40 5.86 1hovA2 ASP 77 HA -0.55 0.21 0.25 -0.75 4.63 3.79 1hovA2 ASP 77 HB2 0.13 0.07 -0.01 -0.04 2.71 2.86 1hovA2 ASP 77 HB3 0.06 -0.05 -0.11 -0.04 2.70 2.56 1hovA2 GLY 78 H -0.30 -0.10 -0.36 -0.55 8.43 7.13 1hovA2 GLY 78 HA2 -0.00 -0.01 0.23 -0.51 4.01 3.72 1hovA2 GLY 78 HA3 -0.08 -0.04 0.20 -0.51 4.01 3.59 1hovA2 LYS 79 H -0.00 -0.01 0.09 -0.55 8.42 7.94 1hovA2 LYS 79 HA -0.02 0.04 0.36 -0.75 4.32 3.94 1hovA2 LYS 79 HB2 -0.00 -0.00 0.10 -0.04 1.87 1.92 1hovA2 LYS 79 HB3 0.00 -0.03 0.14 -0.04 1.79 1.87 1hovA2 LYS 79 HG2 -0.01 -0.05 -0.08 -0.04 1.46 1.27 1hovA2 LYS 79 HG3 -0.01 0.02 -0.36 -0.04 1.46 1.07 1hovA2 LYS 79 HD2 0.00 0.00 0.01 -0.04 1.69 1.66 1hovA2 LYS 79 HD3 0.00 -0.01 -0.03 -0.04 1.68 1.61 1hovA2 LYS 79 HE2 0.01 -0.00 -0.07 -0.04 2.99 2.88 1hovA2 LYS 79 HE3 0.01 0.01 -0.01 -0.04 2.99 2.95 1hovA2 ASP 80 H -0.03 0.02 0.12 -0.55 8.40 7.96 1hovA2 ASP 80 HA -0.04 0.01 0.32 -0.75 4.63 4.17 1hovA2 ASP 80 HB2 0.01 -0.04 0.01 -0.04 2.71 2.64 1hovA2 ASP 80 HB3 -0.01 0.00 -0.09 -0.04 2.70 2.56 1hovA2 GLY 81 H -0.03 -0.06 0.14 -0.55 8.43 7.93 1hovA2 GLY 81 HA2 -0.05 -0.06 0.27 -0.51 4.01 3.66 1hovA2 GLY 81 HA3 -0.08 -0.07 0.30 -0.51 4.01 3.65 1hovA2 LEU 82 H -0.17 -0.02 0.07 -0.55 8.37 7.70 1hovA2 LEU 82 HA -0.19 -0.07 0.36 -0.75 4.35 3.69 1hovA2 LEU 82 HB2 -0.42 -0.07 0.13 -0.04 1.64 1.23 1hovA2 LEU 82 HB3 -0.78 -0.04 0.04 -0.04 1.64 0.82 1hovA2 LEU 82 HG -0.98 -0.03 0.00 -0.04 1.64 0.59 1hovA2 LEU 82 HD13 -0.19 0.00 -0.15 -0.04 0.93 0.55 1hovA2 LEU 82 HD23 -0.16 0.01 0.03 -0.04 0.89 0.73 1hovA2 LEU 83 H -0.11 -0.02 0.21 -0.55 8.37 7.91 1hovA2 LEU 83 HA -0.29 0.21 0.92 -0.75 4.35 4.43 1hovA2 LEU 83 HB2 0.03 -0.01 0.06 -0.04 1.64 1.69 1hovA2 LEU 83 HB3 0.13 -0.08 0.04 -0.04 1.64 1.69 1hovA2 LEU 83 HG -0.07 0.29 -0.22 -0.04 1.64 1.60 1hovA2 LEU 83 HD13 0.04 -0.05 -0.06 -0.04 0.93 0.82 1hovA2 LEU 83 HD23 -0.12 -0.01 -0.07 -0.04 0.89 0.65 1hovA2 ALA 84 H -0.01 -0.02 0.17 -0.55 8.40 8.00 1hovA2 ALA 84 HA 0.16 0.14 0.45 -0.75 4.34 4.32 1hovA2 ALA 84 HB3 -0.66 -0.02 -0.03 -0.04 1.41 0.66 1hovA2 HIS 85 H 0.08 0.61 0.28 -0.55 8.41 8.84 1hovA2 HIS 85 HA 0.16 0.11 0.79 -0.75 4.63 4.93 1hovA2 HIS 85 HB2 0.29 0.07 0.06 -0.04 3.26 3.64 1hovA2 HIS 85 HB3 0.25 -0.07 -0.15 -0.04 3.20 3.19 1hovA2 HIS 85 HD2 0.50 0.05 -0.15 -0.04 6.97 7.33 1hovA2 HIS 85 HE1 -0.83 0.02 -0.08 -0.04 7.75 6.82 1hovA2 ALA 86 H 0.28 0.15 0.17 -0.55 8.40 8.45 1hovA2 ALA 86 HA 0.03 0.22 1.07 -0.75 4.34 4.91 1hovA2 ALA 86 HB3 0.17 -0.00 -0.09 -0.04 1.41 1.44 1hovA2 PHE 87 H 0.25 0.45 0.21 -0.55 8.34 8.69 1hovA2 PHE 87 HA 0.06 0.09 0.91 -0.75 4.62 4.93 1hovA2 PHE 87 HB2 0.02 0.27 0.23 -0.04 3.15 3.63 1hovA2 PHE 87 HB3 0.04 0.01 -0.02 -0.04 3.06 3.05 1hovA2 PHE 87 HD2 0.07 -0.04 -0.45 -0.04 7.28 6.82 1hovA2 PHE 87 HE2 0.18 -0.04 -0.06 -0.04 7.38 7.42 1hovA2 PHE 87 HZ 0.09 -0.02 -0.03 -0.04 7.32 7.32 1hovA2 ALA 88 H -0.07 0.02 0.12 -0.55 8.40 7.93 1hovA2 ALA 88 HA 0.07 0.16 0.32 -0.75 4.34 4.13 1hovA2 ALA 88 HB3 -0.03 0.02 0.08 -0.04 1.41 1.43 1hovA2 PRO 89 HA 0.30 -0.02 0.41 -0.51 4.44 4.62 1hovA2 PRO 89 HB2 0.04 0.18 -0.21 -0.04 2.28 2.24 1hovA2 PRO 89 HB3 0.44 0.10 0.01 -0.04 2.02 2.53 1hovA2 PRO 89 HG2 0.03 -0.04 -0.01 -0.04 2.03 1.98 1hovA2 PRO 89 HG3 0.13 0.13 -0.04 -0.04 2.03 2.21 1hovA2 PRO 89 HD2 0.03 0.02 0.16 -0.04 3.68 3.85 1hovA2 PRO 89 HD3 0.09 0.22 0.10 -0.04 3.65 4.03 1hovA2 GLY 90 H -0.09 0.11 -0.01 -0.55 8.43 7.90 1hovA2 GLY 90 HA2 -0.33 0.39 0.52 -0.51 4.01 4.08 1hovA2 GLY 90 HA3 -0.13 -0.14 0.41 -0.51 4.01 3.64 1hovA2 THR 91 H -0.08 0.06 -0.02 -0.55 8.28 7.69 1hovA2 THR 91 HA -0.09 0.17 0.59 -0.75 4.39 4.31 1hovA2 THR 91 HB -0.22 -0.05 0.19 -0.04 4.32 4.21 1hovA2 THR 91 HG23 -0.44 0.03 0.07 -0.04 1.22 0.84 1hovA2 GLY 92 H 0.10 0.34 0.07 -0.55 8.43 8.40 1hovA2 GLY 92 HA2 0.01 0.07 0.37 -0.51 4.01 3.95 1hovA2 GLY 92 HA3 -0.01 0.09 0.85 -0.51 4.01 4.44 1hovA2 VAL 93 H 0.03 0.14 0.09 -0.55 8.24 7.95 1hovA2 VAL 93 HA -0.03 0.14 0.50 -0.75 4.13 4.00 1hovA2 VAL 93 HB 0.10 -0.01 0.01 -0.04 2.12 2.17 1hovA2 VAL 93 HG13 -0.28 0.01 0.09 -0.04 0.97 0.75 1hovA2 VAL 93 HG23 -0.02 -0.01 0.04 -0.04 0.95 0.93 1hovA2 GLY 94 H 0.10 -0.20 -0.61 -0.55 8.43 7.17 1hovA2 GLY 94 HA2 0.20 0.34 0.48 -0.51 4.01 4.53 1hovA2 GLY 94 HA3 0.17 -0.17 0.25 -0.51 4.01 3.75 1hovA2 GLY 95 H 0.20 0.56 -0.00 -0.55 8.43 8.64 1hovA2 GLY 95 HA2 0.16 0.05 0.33 -0.51 4.01 4.04 1hovA2 GLY 95 HA3 0.16 0.08 0.42 -0.51 4.01 4.16 1hovA2 ASP 96 H 0.08 0.23 -0.72 -0.55 8.40 7.44 1hovA2 ASP 96 HA -0.01 0.01 1.00 -0.75 4.63 4.88 1hovA2 ASP 96 HB2 -0.15 0.00 0.11 -0.04 2.71 2.63 1hovA2 ASP 96 HB3 -0.18 0.07 0.13 -0.04 2.70 2.68 1hovA2 SER 97 H -0.01 0.39 0.26 -0.55 8.46 8.55 1hovA2 SER 97 HA -0.20 0.15 1.14 -0.75 4.49 4.83 1hovA2 SER 97 HB2 0.12 -0.05 -0.10 -0.04 3.95 3.88 1hovA2 SER 97 HB3 0.34 -0.06 0.03 -0.04 3.93 4.20 1hovA2 HIS 98 H -0.48 0.26 0.26 -0.55 8.41 7.90 1hovA2 HIS 98 HA 0.07 0.27 0.78 -0.75 4.63 5.00 1hovA2 HIS 98 HB2 -0.23 -0.07 0.07 -0.04 3.26 2.98 1hovA2 HIS 98 HB3 -0.20 0.00 -0.10 -0.04 3.20 2.86 1hovA2 HIS 98 HD2 -0.15 -0.03 -0.06 -0.04 6.97 6.69 1hovA2 HIS 98 HE1 -0.14 -0.01 -0.13 -0.04 7.75 7.42 1hovA2 PHE 99 H 0.41 0.75 0.64 -0.55 8.34 9.59 1hovA2 PHE 99 HA 0.14 0.09 1.05 -0.75 4.62 5.15 1hovA2 PHE 99 HB2 0.15 0.10 0.05 -0.04 3.15 3.40 1hovA2 PHE 99 HB3 -0.00 0.00 0.07 -0.04 3.06 3.09 1hovA2 PHE 99 HD2 0.11 0.01 -0.27 -0.04 7.28 7.08 1hovA2 PHE 99 HE2 0.13 -0.04 -0.20 -0.04 7.38 7.23 1hovA2 PHE 99 HZ 0.09 -0.01 -0.14 -0.04 7.32 7.22 1hovA2 ASP 100 H -0.05 0.53 0.22 -0.55 8.40 8.56 1hovA2 ASP 100 HA 0.17 -0.03 0.28 -0.75 4.63 4.29 1hovA2 ASP 100 HB2 -0.63 0.06 0.22 -0.04 2.71 2.32 1hovA2 ASP 100 HB3 -0.42 -0.03 -0.18 -0.04 2.70 2.03 1hovA2 ASP 101 H 0.14 0.16 -0.06 -0.55 8.40 8.09 1hovA2 ASP 101 HA 0.09 0.05 0.25 -0.75 4.63 4.26 1hovA2 ASP 101 HB2 0.22 -0.07 -0.10 -0.04 2.71 2.71 1hovA2 ASP 101 HB3 0.06 -0.11 0.08 -0.04 2.70 2.69 1hovA2 ASP 102 H -0.05 0.00 -0.06 -0.55 8.40 7.75 1hovA2 ASP 102 HA -0.10 0.09 0.52 -0.75 4.63 4.39 1hovA2 ASP 102 HB2 -0.04 0.04 0.16 -0.04 2.71 2.83 1hovA2 ASP 102 HB3 -0.03 -0.01 0.16 -0.04 2.70 2.78 1hovA2 GLU 103 H -0.03 0.12 0.05 -0.55 8.60 8.18 1hovA2 GLU 103 HA 0.00 0.00 0.34 -0.75 4.29 3.88 1hovA2 GLU 103 HB2 -0.44 0.05 -0.62 -0.04 2.09 1.04 1hovA2 GLU 103 HB3 -0.93 -0.00 0.07 -0.04 1.99 1.08 1hovA2 GLU 103 HG2 -1.11 0.00 -0.01 -0.04 2.34 1.19 1hovA2 GLU 103 HG3 -0.04 -0.08 0.08 -0.04 2.34 2.27 1hovA2 LEU 104 H 0.04 0.17 -0.92 -0.55 8.37 7.12 1hovA2 LEU 104 HA 0.15 -0.04 0.30 -0.75 4.35 4.01 1hovA2 LEU 104 HB2 0.11 -0.10 -0.25 -0.04 1.64 1.36 1hovA2 LEU 104 HB3 0.21 0.21 0.33 -0.04 1.64 2.35 1hovA2 LEU 104 HG 0.13 -0.01 -0.07 -0.04 1.64 1.65 1hovA2 LEU 104 HD13 0.06 0.03 0.04 -0.04 0.93 1.02 1hovA2 LEU 104 HD23 0.07 -0.01 -0.01 -0.04 0.89 0.90 1hovA2 TRP 105 H 0.38 0.09 0.09 -0.55 7.97 7.99 1hovA2 TRP 105 HA 0.06 0.17 0.73 -0.75 4.62 4.83 1hovA2 TRP 105 HB2 0.09 0.07 0.10 -0.04 3.23 3.45 1hovA2 TRP 105 HB3 0.08 -0.10 -0.02 -0.04 3.23 3.14 1hovA2 TRP 105 HD1 0.17 -0.05 -0.11 -0.04 7.22 7.19 1hovA2 TRP 105 HE1 0.05 -0.01 -0.10 -0.04 10.20 10.10 1hovA2 TRP 105 HE3 0.03 -0.06 -1.26 -0.04 7.59 6.26 1hovA2 TRP 105 HZ2 -0.58 -0.00 -0.04 -0.04 7.44 6.79 1hovA2 TRP 105 HZ3 -0.07 0.14 -0.06 -0.04 7.13 7.10 1hovA2 TRP 105 HH2 -0.77 0.02 -0.04 -0.04 7.19 6.36 1hovA2 THR 106 H -0.03 0.49 0.31 -0.55 8.28 8.50 1hovA2 THR 106 HA 0.08 0.05 0.36 -0.75 4.39 4.12 1hovA2 THR 106 HB 0.08 0.50 -0.02 -0.04 4.32 4.84 1hovA2 THR 106 HG23 -0.00 0.08 -0.27 -0.04 1.22 0.99 1hovA2 ASN 107 H 0.00 0.20 0.16 -0.55 8.53 8.35 1hovA2 ASN 107 HA -0.01 -0.00 0.40 -0.75 4.76 4.40 1hovA2 ASN 107 HB2 0.00 0.09 0.03 -0.04 2.88 2.96 1hovA2 ASN 107 HB3 0.00 0.02 0.13 -0.04 2.79 2.90 1hovA2 ASN 107 HD21 0.00 0.05 0.00 -0.04 7.03 7.04 1hovA2 ASN 107 HD22 -0.00 0.06 0.01 -0.04 7.74 7.77 1hovA2 THR 108 H -0.03 -0.05 -0.60 -0.55 8.28 7.04 1hovA2 THR 108 HA -0.06 0.09 0.09 -0.75 4.39 3.76 1hovA2 THR 108 HB -0.18 -0.40 -0.05 -0.04 4.32 3.66 1hovA2 THR 108 HG23 -0.20 0.02 -0.12 -0.04 1.22 0.89 1hovA2 SER 109 H -0.18 0.17 0.13 -0.55 8.46 8.03 1hovA2 SER 109 HA -0.12 0.03 0.31 -0.75 4.49 3.96 1hovA2 SER 109 HB2 -0.05 -0.01 0.07 -0.04 3.95 3.92 1hovA2 SER 109 HB3 -0.05 -0.09 -0.57 -0.04 3.93 3.17 1hovA2 ALA 110 H -0.11 -0.33 -0.52 -0.55 8.40 6.89 1hovA2 ALA 110 HA -0.03 0.19 0.65 -0.75 4.34 4.41 1hovA2 ALA 110 HB3 -0.01 0.01 -0.12 -0.04 1.41 1.25 1hovA2 ASN 111 H -0.12 -0.20 -0.08 -0.55 8.53 7.59 1hovA2 ASN 111 HA -0.00 0.17 0.58 -0.75 4.76 4.75 1hovA2 ASN 111 HB2 0.01 0.05 0.00 -0.04 2.88 2.91 1hovA2 ASN 111 HB3 0.02 0.02 0.11 -0.04 2.79 2.91 1hovA2 ASN 111 HD21 0.11 -0.01 -0.09 -0.04 7.03 6.99 1hovA2 ASN 111 HD22 0.10 -0.05 0.01 -0.04 7.74 7.75 1hovA2 TYR 112 H -0.52 0.31 0.15 -0.55 8.29 7.67 1hovA2 TYR 112 HA -0.45 0.16 0.98 -0.75 4.56 4.50 1hovA2 TYR 112 HB2 -4.02 0.05 0.08 -0.04 3.06 -0.87 1hovA2 TYR 112 HB3 -1.54 0.01 -0.06 -0.04 2.98 1.35 1hovA2 TYR 112 HD2 -0.34 -0.13 -0.30 -0.04 7.15 6.34 1hovA2 TYR 112 HE2 0.10 -0.00 -0.04 -0.04 6.85 6.86 1hovA2 SER 113 H -0.59 0.16 0.15 -0.55 8.46 7.63 1hovA2 SER 113 HA -0.24 0.52 0.58 -0.75 4.49 4.60 1hovA2 SER 113 HB2 -0.21 0.33 0.22 -0.04 3.95 4.25 1hovA2 SER 113 HB3 -0.27 -0.02 0.24 -0.04 3.93 3.83 1hovA2 LEU 114 H -0.07 0.40 0.09 -0.55 8.37 8.24 1hovA2 LEU 114 HA 0.14 0.12 0.28 -0.75 4.35 4.14 1hovA2 LEU 114 HB2 0.07 -0.10 -0.00 -0.04 1.64 1.57 1hovA2 LEU 114 HB3 -0.01 -0.00 -0.11 -0.04 1.64 1.48 1hovA2 LEU 114 HG 0.15 -0.01 -0.05 -0.04 1.64 1.68 1hovA2 LEU 114 HD13 -0.26 0.01 -0.04 -0.04 0.93 0.60 1hovA2 LEU 114 HD23 0.38 0.02 -0.09 -0.04 0.89 1.16 1hovA2 PHE 115 H 0.05 0.01 -0.47 -0.55 8.34 7.38 1hovA2 PHE 115 HA -0.26 0.19 0.46 -0.75 4.62 4.26 1hovA2 PHE 115 HB2 -0.06 -0.00 0.04 -0.04 3.15 3.09 1hovA2 PHE 115 HB3 -0.01 -0.09 0.07 -0.04 3.06 2.99 1hovA2 PHE 115 HD2 -0.06 -0.01 0.03 -0.04 7.28 7.19 1hovA2 PHE 115 HE2 0.25 0.10 -0.08 -0.04 7.38 7.62 1hovA2 PHE 115 HZ 0.49 0.07 -0.12 -0.04 7.32 7.73 1hovA2 LEU 116 H -0.16 0.03 -0.07 -0.55 8.37 7.62 1hovA2 LEU 116 HA -0.52 0.13 0.38 -0.75 4.35 3.59 1hovA2 LEU 116 HB2 -0.59 -0.04 0.08 -0.04 1.64 1.04 1hovA2 LEU 116 HB3 -0.16 0.08 -0.07 -0.04 1.64 1.45 1hovA2 LEU 116 HG 0.39 0.00 -0.04 -0.04 1.64 1.95 1hovA2 LEU 116 HD13 -0.54 0.00 -0.07 -0.04 0.93 0.28 1hovA2 LEU 116 HD23 0.13 -0.00 0.11 -0.04 0.89 1.08 1hovA2 VAL 117 H -0.29 0.39 -0.15 -0.55 8.24 7.65 1hovA2 VAL 117 HA -0.03 0.05 0.25 -0.75 4.13 3.65 1hovA2 VAL 117 HB 0.39 0.06 -0.11 -0.04 2.12 2.42 1hovA2 VAL 117 HG13 -0.17 -0.03 -0.11 -0.04 0.97 0.62 1hovA2 VAL 117 HG23 0.31 -0.01 -0.11 -0.04 0.95 1.10 1hovA2 ALA 118 H 0.01 0.33 -0.35 -0.55 8.40 7.84 1hovA2 ALA 118 HA 0.25 0.04 0.29 -0.75 4.34 4.18 1hovA2 ALA 118 HB3 -0.52 0.00 -0.01 -0.04 1.41 0.84 1hovA2 ALA 119 H -0.17 0.61 -0.28 -0.55 8.40 8.01 1hovA2 ALA 119 HA -0.37 0.01 0.30 -0.75 4.34 3.52 1hovA2 ALA 119 HB3 -0.10 -0.02 0.09 -0.04 1.41 1.34 1hovA2 HIS 120 H 0.03 0.61 -0.13 -0.55 8.41 8.38 1hovA2 HIS 120 HA 0.07 0.05 0.37 -0.75 4.63 4.36 1hovA2 HIS 120 HB2 -0.04 0.03 0.08 -0.04 3.26 3.29 1hovA2 HIS 120 HB3 -0.06 0.08 0.06 -0.04 3.20 3.24 1hovA2 HIS 120 HD2 -0.23 -0.01 -0.38 -0.04 6.97 6.31 1hovA2 HIS 120 HE1 0.16 0.19 -0.11 -0.04 7.75 7.94 1hovA2 GLU 121 H 0.07 0.42 -0.39 -0.55 8.60 8.16 1hovA2 GLU 121 HA 0.06 -0.04 0.40 -0.75 4.29 3.96 1hovA2 GLU 121 HB2 0.23 0.08 0.00 -0.04 2.09 2.37 1hovA2 GLU 121 HB3 0.14 -0.06 -0.05 -0.04 1.99 1.99 1hovA2 GLU 121 HG2 0.05 0.38 0.02 -0.04 2.34 2.75 1hovA2 GLU 121 HG3 -0.28 -0.07 -0.22 -0.04 2.34 1.74 1hovA2 PHE 122 H -0.14 0.48 -0.70 -0.55 8.34 7.43 1hovA2 PHE 122 HA -0.35 0.05 0.51 -0.75 4.62 4.08 1hovA2 PHE 122 HB2 -0.93 0.06 0.15 -0.04 3.15 2.39 1hovA2 PHE 122 HB3 -1.91 -0.05 -0.06 -0.04 3.06 1.00 1hovA2 PHE 122 HD2 -0.51 0.07 -0.30 -0.04 7.28 6.50 1hovA2 PHE 122 HE2 -1.02 -0.03 -0.27 -0.04 7.38 6.02 1hovA2 PHE 122 HZ -1.51 -0.05 -0.12 -0.04 7.32 5.59 1hovA2 GLY 123 H -0.35 0.40 -0.32 -0.55 8.43 7.61 1hovA2 GLY 123 HA2 0.23 0.11 0.58 -0.51 4.01 4.43 1hovA2 GLY 123 HA3 0.34 -0.02 0.22 -0.51 4.01 4.05 1hovA2 HIS 124 H -0.11 0.47 0.00 -0.55 8.41 8.24 1hovA2 HIS 124 HA 0.03 0.33 0.27 -0.75 4.63 4.51 1hovA2 HIS 124 HB2 0.05 -0.02 0.08 -0.04 3.26 3.33 1hovA2 HIS 124 HB3 0.07 0.01 -0.12 -0.04 3.20 3.12 1hovA2 HIS 124 HD2 0.29 -0.07 -0.01 -0.04 6.97 7.14 1hovA2 HIS 124 HE1 0.23 -0.10 -0.44 -0.04 7.75 7.41 1hovA2 ALA 125 H 0.09 0.35 -0.39 -0.55 8.40 7.91 1hovA2 ALA 125 HA 0.13 0.06 0.19 -0.75 4.34 3.97 1hovA2 ALA 125 HB3 0.01 0.03 -0.01 -0.04 1.41 1.39 1hovA2 MET 126 H 0.12 0.16 -1.28 -0.55 8.47 6.93 1hovA2 MET 126 HA 0.18 0.14 0.72 -0.75 4.52 4.80 1hovA2 MET 126 HB2 0.29 0.10 0.08 -0.04 2.15 2.58 1hovA2 MET 126 HB3 0.30 -0.07 0.08 -0.04 2.03 2.30 1hovA2 MET 126 HG2 0.50 -0.02 -0.04 -0.04 2.63 3.03 1hovA2 MET 126 HG3 0.16 -0.01 -0.23 -0.04 2.56 2.44 1hovA2 MET 126 HE3 0.38 -0.02 -0.06 -0.04 2.10 2.36 1hovA2 GLY 127 H 0.13 0.69 -0.14 -0.55 8.43 8.56 1hovA2 GLY 127 HA2 0.04 -0.05 0.34 -0.51 4.01 3.84 1hovA2 GLY 127 HA3 0.06 0.13 0.86 -0.51 4.01 4.55 1hovA2 LEU 128 H 0.18 0.18 -0.30 -0.55 8.37 7.89 1hovA2 LEU 128 HA 0.13 -0.09 0.30 -0.75 4.35 3.94 1hovA2 LEU 128 HB2 0.29 0.08 -0.21 -0.04 1.64 1.77 1hovA2 LEU 128 HB3 0.23 -0.02 -0.12 -0.04 1.64 1.69 1hovA2 LEU 128 HG 0.20 0.04 0.04 -0.04 1.64 1.88 1hovA2 LEU 128 HD13 0.46 -0.01 0.00 -0.04 0.93 1.34 1hovA2 LEU 128 HD23 0.14 -0.08 0.02 -0.04 0.89 0.94 1hovA2 GLU 129 H 0.11 0.00 0.14 -0.55 8.60 8.30 1hovA2 GLU 129 HA -0.11 0.23 0.87 -0.75 4.29 4.53 1hovA2 GLU 129 HB2 -0.04 -0.12 0.18 -0.04 2.09 2.07 1hovA2 GLU 129 HB3 -0.05 0.09 0.05 -0.04 1.99 2.04 1hovA2 GLU 129 HG2 0.03 -0.00 0.02 -0.04 2.34 2.35 1hovA2 GLU 129 HG3 0.08 -0.11 0.07 -0.04 2.34 2.33 1hovA2 HIS 130 H -0.04 0.07 0.13 -0.55 8.41 8.03 1hovA2 HIS 130 HA 0.31 0.29 0.38 -0.75 4.63 4.85 1hovA2 HIS 130 HB2 0.11 -0.05 0.10 -0.04 3.26 3.38 1hovA2 HIS 130 HB3 0.13 0.04 0.06 -0.04 3.20 3.39 1hovA2 HIS 130 HD2 0.67 0.10 -0.09 -0.04 6.97 7.61 1hovA2 HIS 130 HE1 0.12 -0.03 0.03 -0.04 7.75 7.84 1hovA2 SER 131 H 0.22 0.23 -0.26 -0.55 8.46 8.11 1hovA2 SER 131 HA 0.12 0.21 0.67 -0.75 4.49 4.73 1hovA2 SER 131 HB2 0.08 -0.13 0.18 -0.04 3.95 4.04 1hovA2 SER 131 HB3 0.12 -0.09 -0.03 -0.04 3.93 3.90 1hovA2 GLN 132 H 0.06 -0.02 0.18 -0.55 8.47 8.15 1hovA2 GLN 132 HA 0.05 0.25 0.85 -0.75 4.36 4.76 1hovA2 GLN 132 HB2 0.05 -0.01 -0.04 -0.04 2.15 2.11 1hovA2 GLN 132 HB3 0.03 -0.00 -0.05 -0.04 2.02 1.96 1hovA2 GLN 132 HG2 0.04 0.04 0.11 -0.04 2.40 2.55 1hovA2 GLN 132 HG3 0.04 0.03 -0.04 -0.04 2.39 2.39 1hovA2 GLN 132 HE21 0.02 0.01 0.03 -0.04 6.97 7.00 1hovA2 GLN 132 HE22 0.02 -0.01 0.01 -0.04 7.69 7.67 1hovA2 ASP 133 H 0.04 -0.16 0.16 -0.55 8.40 7.89 1hovA2 ASP 133 HA 0.02 0.29 0.85 -0.75 4.63 5.03 1hovA2 ASP 133 HB2 0.03 -0.12 0.11 -0.04 2.71 2.69 1hovA2 ASP 133 HB3 0.02 0.02 -0.13 -0.04 2.70 2.57 1hovA2 PRO 134 HA 0.00 0.02 0.49 -0.51 4.44 4.45 1hovA2 PRO 134 HB2 -0.01 0.06 0.04 -0.04 2.28 2.32 1hovA2 PRO 134 HB3 -0.00 0.05 0.07 -0.04 2.02 2.10 1hovA2 PRO 134 HG2 -0.00 0.04 0.15 -0.04 2.03 2.18 1hovA2 PRO 134 HG3 0.00 0.07 0.10 -0.04 2.03 2.17 1hovA2 PRO 134 HD2 0.01 0.08 0.22 -0.04 3.68 3.95 1hovA2 PRO 134 HD3 0.01 0.27 0.28 -0.04 3.65 4.17 1hovA2 GLY 135 H -0.00 0.16 0.24 -0.55 8.43 8.29 1hovA2 GLY 135 HA2 -0.02 0.06 0.34 -0.51 4.01 3.87 1hovA2 GLY 135 HA3 -0.01 0.19 0.82 -0.51 4.01 4.50 1hovA2 ALA 136 H 0.02 0.21 -0.03 -0.55 8.40 8.05 1hovA2 ALA 136 HA 0.03 0.07 0.40 -0.75 4.34 4.09 1hovA2 ALA 136 HB3 0.05 -0.01 0.17 -0.04 1.41 1.58 1hovA2 LEU 137 H 0.05 0.00 0.18 -0.55 8.37 8.05 1hovA2 LEU 137 HA -0.01 0.27 0.73 -0.75 4.35 4.60 1hovA2 LEU 137 HB2 -0.01 -0.03 0.03 -0.04 1.64 1.59 1hovA2 LEU 137 HB3 0.04 -0.07 0.04 -0.04 1.64 1.61 1hovA2 LEU 137 HG 0.41 0.07 -0.20 -0.04 1.64 1.88 1hovA2 LEU 137 HD13 -0.04 0.01 0.02 -0.04 0.93 0.88 1hovA2 LEU 137 HD23 -0.17 0.00 -0.07 -0.04 0.89 0.61 1hovA2 MET 138 H 0.11 -0.11 0.05 -0.55 8.47 7.98 1hovA2 MET 138 HA 0.11 0.27 0.63 -0.75 4.52 4.77 1hovA2 MET 138 HB2 0.17 -0.18 -0.01 -0.04 2.15 2.08 1hovA2 MET 138 HB3 0.27 0.25 0.04 -0.04 2.03 2.55 1hovA2 MET 138 HG2 0.19 0.11 -0.12 -0.04 2.63 2.77 1hovA2 MET 138 HG3 0.14 0.07 -0.17 -0.04 2.56 2.56 1hovA2 MET 138 HE3 0.26 0.04 -0.18 -0.04 2.10 2.17 1hovA2 ALA 139 H 0.12 -0.06 -0.58 -0.55 8.40 7.33 1hovA2 ALA 139 HA 0.07 0.01 0.29 -0.75 4.34 3.97 1hovA2 ALA 139 HB3 0.03 0.03 0.01 -0.04 1.41 1.44 1hovA2 PRO 140 HA -0.39 0.17 0.43 -0.51 4.44 4.14 1hovA2 PRO 140 HB2 -0.16 -0.00 0.12 -0.04 2.28 2.19 1hovA2 PRO 140 HB3 -0.48 0.04 0.13 -0.04 2.02 1.67 1hovA2 PRO 140 HG2 -0.05 0.00 -0.03 -0.04 2.03 1.91 1hovA2 PRO 140 HG3 -0.05 0.09 0.05 -0.04 2.03 2.08 1hovA2 PRO 140 HD2 -0.01 0.04 0.08 -0.04 3.68 3.74 1hovA2 PRO 140 HD3 0.01 0.15 0.15 -0.04 3.65 3.93 1hovA2 ILE 141 H -0.04 0.06 -0.81 -0.55 8.25 6.91 1hovA2 ILE 141 HA 0.00 0.19 0.79 -0.75 4.18 4.41 1hovA2 ILE 141 HB -0.01 -0.04 -0.21 -0.04 1.89 1.59 1hovA2 ILE 141 HG12 -0.03 -0.13 -0.40 -0.04 1.49 0.89 1hovA2 ILE 141 HG13 -0.02 0.00 -0.16 -0.04 1.21 1.00 1hovA2 ILE 141 HG23 0.01 0.02 -0.03 -0.04 0.93 0.89 1hovA2 ILE 141 HD13 -0.02 0.03 -0.17 -0.04 0.88 0.67 1hovA2 TYR 142 H 0.13 0.15 0.02 -0.55 8.29 8.05 1hovA2 TYR 142 HA -0.07 0.12 0.40 -0.75 4.56 4.26 1hovA2 TYR 142 HB2 0.01 0.05 0.04 -0.04 3.06 3.12 1hovA2 TYR 142 HB3 -0.16 0.01 0.19 -0.04 2.98 2.98 1hovA2 TYR 142 HD2 -0.81 0.11 -0.16 -0.04 7.15 6.25 1hovA2 TYR 142 HE2 -0.38 0.10 0.07 -0.04 6.85 6.59 1hovA2 THR 143 H 0.11 0.36 0.11 -0.55 8.28 8.32 1hovA2 THR 143 HA -0.15 0.12 0.80 -0.75 4.39 4.40 1hovA2 THR 143 HB -0.05 0.07 0.13 -0.04 4.32 4.43 1hovA2 THR 143 HG23 -0.05 -0.02 -0.04 -0.04 1.22 1.06 1hovA2 TYR 144 H -0.36 0.21 0.03 -0.55 8.29 7.62 1hovA2 TYR 144 HA 0.01 -0.01 0.38 -0.75 4.56 4.19 1hovA2 TYR 144 HB2 -0.52 0.04 0.13 -0.04 3.06 2.67 1hovA2 TYR 144 HB3 -0.23 0.05 0.03 -0.04 2.98 2.79 1hovA2 TYR 144 HD2 0.01 0.09 0.05 -0.04 7.15 7.25 1hovA2 TYR 144 HE2 0.02 0.07 0.06 -0.04 6.85 6.96 1hovA2 THR 145 H -0.99 0.01 0.19 -0.55 8.28 6.94 1hovA2 THR 145 HA -0.26 0.20 0.69 -0.75 4.39 4.27 1hovA2 THR 145 HB -0.12 0.14 0.01 -0.04 4.32 4.31 1hovA2 THR 145 HG23 -0.32 0.02 -0.11 -0.04 1.22 0.77 1hovA2 LYS 146 H -2.44 -0.09 0.10 -0.55 8.42 5.44 1hovA2 LYS 146 HA -0.39 0.01 0.35 -0.75 4.32 3.54 1hovA2 LYS 146 HB2 -0.19 0.13 -0.32 -0.04 1.87 1.45 1hovA2 LYS 146 HB3 -0.05 0.00 0.19 -0.04 1.79 1.89 1hovA2 LYS 146 HG2 0.21 0.02 0.03 -0.04 1.46 1.68 1hovA2 LYS 146 HG3 -0.04 -0.06 -0.04 -0.04 1.46 1.27 1hovA2 LYS 146 HD2 0.07 0.01 -0.04 -0.04 1.69 1.70 1hovA2 LYS 146 HD3 -0.02 0.03 -0.06 -0.04 1.68 1.59 1hovA2 LYS 146 HE2 0.04 -0.00 0.01 -0.04 2.99 3.00 1hovA2 LYS 146 HE3 0.07 0.00 -0.01 -0.04 2.99 3.01 1hovA2 ASN 147 H -0.05 0.10 0.28 -0.55 8.53 8.31 1hovA2 ASN 147 HA 0.06 0.01 0.42 -0.75 4.76 4.50 1hovA2 ASN 147 HB2 0.01 0.09 -0.01 -0.04 2.88 2.93 1hovA2 ASN 147 HB3 0.01 -0.05 0.13 -0.04 2.79 2.85 1hovA2 ASN 147 HD21 -0.01 0.07 -0.13 -0.04 7.03 6.92 1hovA2 ASN 147 HD22 -0.01 -0.02 0.01 -0.04 7.74 7.68 1hovA2 PHE 148 H 0.05 0.22 -0.15 -0.55 8.34 7.91 1hovA2 PHE 148 HA -0.06 -0.10 0.29 -0.75 4.62 3.99 1hovA2 PHE 148 HB2 -0.04 -0.13 -0.32 -0.04 3.15 2.62 1hovA2 PHE 148 HB3 0.12 0.36 0.02 -0.04 3.06 3.52 1hovA2 PHE 148 HD2 0.20 -0.08 -0.06 -0.04 7.28 7.30 1hovA2 PHE 148 HE2 0.09 -0.03 -0.17 -0.04 7.38 7.24 1hovA2 PHE 148 HZ -0.14 -0.07 -0.10 -0.04 7.32 6.97 1hovA2 ARG 149 H 0.14 0.03 0.07 -0.55 8.46 8.15 1hovA2 ARG 149 HA -0.27 0.22 0.78 -0.75 4.34 4.32 1hovA2 ARG 149 HB2 -0.07 -0.01 0.04 -0.04 1.90 1.82 1hovA2 ARG 149 HB3 -0.05 -0.07 0.23 -0.04 1.80 1.87 1hovA2 ARG 149 HG2 -0.11 0.00 -0.12 -0.04 1.67 1.41 1hovA2 ARG 149 HG3 -0.14 0.05 -0.07 -0.04 1.67 1.47 1hovA2 ARG 149 HD2 -0.05 -0.03 0.01 -0.04 3.22 3.11 1hovA2 ARG 149 HD3 -0.04 -0.02 -0.01 -0.04 3.22 3.11 1hovA2 LEU 150 H -0.08 0.15 0.21 -0.55 8.37 8.10 1hovA2 LEU 150 HA -0.28 0.09 0.28 -0.75 4.35 3.69 1hovA2 LEU 150 HB2 -0.26 0.22 -0.38 -0.04 1.64 1.18 1hovA2 LEU 150 HB3 -0.12 -0.10 -0.14 -0.04 1.64 1.23 1hovA2 LEU 150 HG -0.16 -0.19 0.10 -0.04 1.64 1.34 1hovA2 LEU 150 HD13 -0.37 0.12 0.11 -0.04 0.93 0.75 1hovA2 LEU 150 HD23 -0.14 0.01 -0.06 -0.04 0.89 0.67 1hovA2 SER 151 H -0.03 0.30 0.13 -0.55 8.46 8.32 1hovA2 SER 151 HA 0.02 0.20 0.87 -0.75 4.49 4.82 1hovA2 SER 151 HB2 0.01 -0.22 0.09 -0.04 3.95 3.78 1hovA2 SER 151 HB3 0.04 0.10 0.12 -0.04 3.93 4.15 1hovA2 GLN 152 H -0.00 0.27 0.15 -0.55 8.47 8.34 1hovA2 GLN 152 HA -0.02 0.12 0.42 -0.75 4.36 4.13 1hovA2 GLN 152 HB2 -0.00 0.10 0.12 -0.04 2.15 2.33 1hovA2 GLN 152 HB3 0.00 -0.02 0.13 -0.04 2.02 2.09 1hovA2 GLN 152 HG2 0.01 -0.02 -0.25 -0.04 2.40 2.10 1hovA2 GLN 152 HG3 0.00 0.04 0.03 -0.04 2.39 2.42 1hovA2 GLN 152 HE21 0.01 0.02 -0.03 -0.04 6.97 6.93 1hovA2 GLN 152 HE22 0.01 0.03 -0.02 -0.04 7.69 7.67 1hovA2 ASP 153 H 0.01 0.03 -0.33 -0.55 8.40 7.56 1hovA2 ASP 153 HA 0.03 0.10 0.36 -0.75 4.63 4.37 1hovA2 ASP 153 HB2 0.03 -0.08 0.09 -0.04 2.71 2.71 1hovA2 ASP 153 HB3 0.06 0.13 0.06 -0.04 2.70 2.91 1hovA2 ASP 154 H -0.07 0.28 -0.29 -0.55 8.40 7.78 1hovA2 ASP 154 HA -0.02 0.13 0.62 -0.75 4.63 4.60 1hovA2 ASP 154 HB2 -0.55 -0.07 0.05 -0.04 2.71 2.10 1hovA2 ASP 154 HB3 -0.39 0.04 0.13 -0.04 2.70 2.45 1hovA2 ILE 155 H -0.07 0.21 0.04 -0.55 8.25 7.89 1hovA2 ILE 155 HA -0.01 0.18 0.44 -0.75 4.18 4.03 1hovA2 ILE 155 HB -0.01 0.10 0.10 -0.04 1.89 2.03 1hovA2 ILE 155 HG12 -0.01 -0.12 0.06 -0.04 1.49 1.38 1hovA2 ILE 155 HG13 -0.00 0.18 0.17 -0.04 1.21 1.52 1hovA2 ILE 155 HG23 -0.06 0.03 -0.07 -0.04 0.93 0.79 1hovA2 ILE 155 HD13 0.01 0.01 -0.18 -0.04 0.88 0.67 1hovA2 LYS 156 H 0.01 0.80 -0.20 -0.55 8.42 8.48 1hovA2 LYS 156 HA 0.03 0.10 0.56 -0.75 4.32 4.26 1hovA2 LYS 156 HB2 0.02 -0.06 0.04 -0.04 1.87 1.83 1hovA2 LYS 156 HB3 0.04 0.06 0.10 -0.04 1.79 1.94 1hovA2 LYS 156 HG2 0.03 0.00 0.04 -0.04 1.46 1.50 1hovA2 LYS 156 HG3 0.03 -0.04 -0.02 -0.04 1.46 1.39 1hovA2 LYS 156 HD2 0.05 0.02 -0.11 -0.04 1.69 1.60 1hovA2 LYS 156 HD3 0.04 0.00 -0.38 -0.04 1.68 1.31 1hovA2 LYS 156 HE2 0.03 -0.03 -0.04 -0.04 2.99 2.91 1hovA2 LYS 156 HE3 0.04 -0.02 -0.04 -0.04 2.99 2.93 1hovA2 GLY 157 H 0.06 0.39 -0.06 -0.55 8.43 8.27 1hovA2 GLY 157 HA2 0.08 0.07 0.51 -0.51 4.01 4.16 1hovA2 GLY 157 HA3 0.12 0.06 0.37 -0.51 4.01 4.05 1hovA2 ILE 158 H 0.10 0.42 -0.36 -0.55 8.25 7.85 1hovA2 ILE 158 HA 0.31 0.16 0.71 -0.75 4.18 4.60 1hovA2 ILE 158 HB 0.17 0.03 0.09 -0.04 1.89 2.13 1hovA2 ILE 158 HG12 0.16 0.09 -0.04 -0.04 1.49 1.66 1hovA2 ILE 158 HG13 0.33 -0.17 0.16 -0.04 1.21 1.48 1hovA2 ILE 158 HG23 0.06 -0.04 -0.02 -0.04 0.93 0.89 1hovA2 ILE 158 HD13 0.46 0.01 -0.01 -0.04 0.88 1.30 1hovA2 GLN 159 H 0.09 0.18 -0.36 -0.55 8.47 7.83 1hovA2 GLN 159 HA 0.10 0.08 0.69 -0.75 4.36 4.48 1hovA2 GLN 159 HB2 0.04 -0.06 0.09 -0.04 2.15 2.19 1hovA2 GLN 159 HB3 0.05 0.10 0.19 -0.04 2.02 2.32 1hovA2 GLN 159 HG2 0.05 0.01 0.48 -0.04 2.40 2.90 1hovA2 GLN 159 HG3 0.04 0.00 -0.07 -0.04 2.39 2.32 1hovA2 GLN 159 HE21 0.03 0.06 0.03 -0.04 6.97 7.05 1hovA2 GLN 159 HE22 0.02 -0.10 -0.02 -0.04 7.69 7.54 1hovA2 GLU 160 H 0.07 0.33 -0.11 -0.55 8.60 8.34 1hovA2 GLU 160 HA 0.03 0.12 0.58 -0.75 4.29 4.27 1hovA2 GLU 160 HB2 0.04 0.03 0.10 -0.04 2.09 2.22 1hovA2 GLU 160 HB3 0.03 -0.04 0.04 -0.04 1.99 1.98 1hovA2 GLU 160 HG2 0.03 -0.07 -0.08 -0.04 2.34 2.19 1hovA2 GLU 160 HG3 0.04 0.04 0.07 -0.04 2.34 2.45 1hovA2 LEU 161 H 0.08 0.05 -0.39 -0.55 8.37 7.57 1hovA2 LEU 161 HA -0.03 0.10 0.72 -0.75 4.35 4.39 1hovA2 LEU 161 HB2 0.06 0.00 0.19 -0.04 1.64 1.85 1hovA2 LEU 161 HB3 0.03 -0.00 0.08 -0.04 1.64 1.70 1hovA2 LEU 161 HG 0.01 0.36 0.17 -0.04 1.64 2.13 1hovA2 LEU 161 HD13 -0.23 -0.03 0.07 -0.04 0.93 0.69 1hovA2 LEU 161 HD23 -0.00 -0.04 0.05 -0.04 0.89 0.86 1hovA2 TYR 162 H 0.15 -0.05 -0.60 -0.55 8.29 7.24 1hovA2 TYR 162 HA 0.08 0.14 0.87 -0.75 4.56 4.90 1hovA2 TYR 162 HB2 0.12 0.06 0.25 -0.04 3.06 3.45 1hovA2 TYR 162 HB3 0.09 -0.15 0.14 -0.04 2.98 3.03 1hovA2 TYR 162 HD2 0.13 -0.04 -0.03 -0.04 7.15 7.16 1hovA2 TYR 162 HE2 0.12 -0.06 -0.07 -0.04 6.85 6.80 1hovA2 GLY 163 H 0.24 0.46 0.25 -0.55 8.43 8.83 1hovA2 GLY 163 HA2 0.09 -0.00 0.31 -0.51 4.01 3.89 1hovA2 GLY 163 HA3 0.09 0.22 0.77 -0.51 4.01 4.58