============================================================================= 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 38.458 28.884 34.282 -99.200 -91.000 PHE 4 1.000 37.332 19.733 33.695 -99.200 -91.000 PHE 5 1.000 38.296 19.998 24.364 -99.200 -91.000 TRP 11 1.040 19.809 18.981 33.142 -99.200 -91.000 TRP6 11 1.020 20.075 17.524 35.025 -99.200 -91.000 TYR 18 0.840 10.644 11.749 32.488 -99.200 -91.000 TYR 23 0.840 -0.797 13.024 34.468 -99.200 -91.000 PHE 36 1.000 4.623 13.299 29.607 -99.200 -91.000 PHE 40 1.000 11.645 4.056 27.578 -99.200 -91.000 TRP 43 1.040 13.568 11.349 23.002 -99.200 -91.000 TRP6 43 1.020 12.166 11.244 24.936 -99.200 -91.000 PHE 51 1.000 15.348 9.400 28.403 -99.200 -91.000 HIS 55 0.900 5.555 7.718 39.752 -99.200 -91.000 PHE 65 1.000 -1.333 21.696 34.065 -99.200 -91.000 TRP 68 1.040 -4.214 33.824 33.856 -99.200 -91.000 TRP6 68 1.020 -5.728 34.532 35.571 -99.200 -91.000 HIS 70 0.900 4.305 27.954 34.454 -99.200 -91.000 TYR 74 0.840 4.963 36.961 25.975 -99.200 -91.000 PHE 76 1.000 -6.239 32.303 28.666 -99.200 -91.000 HIS 85 0.900 8.376 27.085 28.982 -99.200 -91.000 PHE 87 1.000 13.297 28.719 33.034 -99.200 -91.000 HIS 98 0.900 7.153 24.170 32.277 -99.200 -91.000 PHE 99 1.000 4.032 18.762 27.257 -99.200 -91.000 TRP 105 1.040 -2.010 20.408 22.447 -99.200 -91.000 TRP6 105 1.020 -2.667 20.784 20.170 -99.200 -91.000 TYR 112 0.840 -1.296 18.505 15.324 -99.200 -91.000 PHE 115 1.000 6.138 10.397 20.359 -99.200 -91.000 HIS 120 0.900 9.618 21.264 18.983 -99.200 -91.000 PHE 122 1.000 10.391 14.312 27.165 -99.200 -91.000 HIS 124 0.900 13.558 22.811 20.715 -99.200 -91.000 HIS 130 0.900 13.601 26.355 18.380 -99.200 -91.000 TYR 142 0.840 3.041 19.883 15.881 -99.200 -91.000 TYR 144 0.840 2.317 12.758 14.327 -99.200 -91.000 PHE 148 1.000 9.770 6.669 15.903 -99.200 -91.000 TYR 162 0.840 21.234 11.603 24.912 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hovA4 MET 1 HA -0.14 -0.15 0.22 -0.75 4.52 3.70 1hovA4 MET 1 HB2 -0.34 0.01 0.06 -0.04 2.15 1.84 1hovA4 MET 1 HB3 -0.30 0.05 0.01 -0.04 2.03 1.75 1hovA4 MET 1 HG2 -0.13 -0.01 0.03 -0.04 2.63 2.48 1hovA4 MET 1 HG3 -0.09 -0.05 0.05 -0.04 2.56 2.43 1hovA4 MET 1 HE3 -0.06 -0.00 0.02 -0.04 2.10 2.01 1hovA4 TYR 2 H -0.17 -0.01 0.06 -0.55 8.29 7.61 1hovA4 TYR 2 HA -0.11 0.13 0.52 -0.75 4.56 4.34 1hovA4 TYR 2 HB2 -0.02 -0.10 0.17 -0.04 3.06 3.07 1hovA4 TYR 2 HB3 -0.04 -0.00 0.08 -0.04 2.98 2.98 1hovA4 TYR 2 HD2 -0.04 -0.02 -0.02 -0.04 7.15 7.02 1hovA4 TYR 2 HE2 -0.04 -0.01 -0.03 -0.04 6.85 6.72 1hovA4 ASN 3 H 0.28 0.06 0.09 -0.55 8.53 8.41 1hovA4 ASN 3 HA 0.12 0.02 0.39 -0.75 4.76 4.53 1hovA4 ASN 3 HB2 0.10 -0.11 -0.20 -0.04 2.88 2.63 1hovA4 ASN 3 HB3 -0.26 0.11 0.12 -0.04 2.79 2.72 1hovA4 ASN 3 HD21 -0.10 0.03 -0.23 -0.04 7.03 6.69 1hovA4 ASN 3 HD22 -0.03 0.01 -0.14 -0.04 7.74 7.54 1hovA4 PHE 4 H 0.25 0.07 0.05 -0.55 8.34 8.16 1hovA4 PHE 4 HA 0.02 0.23 0.62 -0.75 4.62 4.73 1hovA4 PHE 4 HB2 0.07 -0.06 0.10 -0.04 3.15 3.22 1hovA4 PHE 4 HB3 0.11 -0.01 -0.03 -0.04 3.06 3.09 1hovA4 PHE 4 HD2 0.05 -0.07 -0.01 -0.04 7.28 7.21 1hovA4 PHE 4 HE2 0.02 -0.05 -0.00 -0.04 7.38 7.30 1hovA4 PHE 4 HZ 0.01 -0.04 0.00 -0.04 7.32 7.26 1hovA4 PHE 5 H 0.22 0.07 -0.04 -0.55 8.34 8.04 1hovA4 PHE 5 HA 0.04 0.03 0.33 -0.75 4.62 4.27 1hovA4 PHE 5 HB2 0.10 0.04 -0.47 -0.04 3.15 2.78 1hovA4 PHE 5 HB3 0.06 -0.02 -0.04 -0.04 3.06 3.01 1hovA4 PHE 5 HD2 0.05 0.08 0.03 -0.04 7.28 7.40 1hovA4 PHE 5 HE2 0.02 -0.04 0.02 -0.04 7.38 7.33 1hovA4 PHE 5 HZ 0.01 -0.05 0.01 -0.04 7.32 7.25 1hovA4 PRO 6 HA 0.14 0.08 0.51 -0.51 4.44 4.67 1hovA4 PRO 6 HB2 0.09 0.11 -0.12 -0.04 2.28 2.31 1hovA4 PRO 6 HB3 0.11 0.06 0.07 -0.04 2.02 2.21 1hovA4 PRO 6 HG2 0.11 0.04 -0.07 -0.04 2.03 2.06 1hovA4 PRO 6 HG3 0.10 0.10 0.01 -0.04 2.03 2.20 1hovA4 PRO 6 HD2 0.24 -0.15 0.16 -0.04 3.68 3.90 1hovA4 PRO 6 HD3 0.29 0.19 0.06 -0.04 3.65 4.15 1hovA4 ARG 7 H 0.07 0.09 0.13 -0.55 8.46 8.20 1hovA4 ARG 7 HA 0.06 0.10 0.49 -0.75 4.34 4.24 1hovA4 ARG 7 HB2 0.05 -0.02 0.21 -0.04 1.90 2.10 1hovA4 ARG 7 HB3 0.04 0.01 0.09 -0.04 1.80 1.90 1hovA4 ARG 7 HG2 0.04 0.03 0.04 -0.04 1.67 1.74 1hovA4 ARG 7 HG3 0.03 0.01 0.03 -0.04 1.67 1.70 1hovA4 ARG 7 HD2 0.03 -0.00 -0.01 -0.04 3.22 3.20 1hovA4 ARG 7 HD3 0.03 -0.01 -0.00 -0.04 3.22 3.20 1hovA4 LYS 8 H 0.05 0.04 0.10 -0.55 8.42 8.06 1hovA4 LYS 8 HA 0.03 0.23 0.81 -0.75 4.32 4.64 1hovA4 LYS 8 HB2 0.04 -0.02 -0.07 -0.04 1.87 1.78 1hovA4 LYS 8 HB3 0.02 0.07 -0.02 -0.04 1.79 1.83 1hovA4 LYS 8 HG2 0.03 0.03 -0.13 -0.04 1.46 1.34 1hovA4 LYS 8 HG3 0.04 -0.09 0.07 -0.04 1.46 1.43 1hovA4 LYS 8 HD2 0.04 0.02 -0.01 -0.04 1.69 1.70 1hovA4 LYS 8 HD3 0.03 0.05 -0.02 -0.04 1.68 1.70 1hovA4 LYS 8 HE2 0.03 -0.04 -0.00 -0.04 2.99 2.94 1hovA4 LYS 8 HE3 0.03 0.01 0.00 -0.04 2.99 2.99 1hovA4 PRO 9 HA 0.01 0.06 0.42 -0.51 4.44 4.43 1hovA4 PRO 9 HB2 -0.08 0.10 0.17 -0.04 2.28 2.43 1hovA4 PRO 9 HB3 -0.01 -0.01 0.09 -0.04 2.02 2.05 1hovA4 PRO 9 HG2 -0.06 0.02 0.08 -0.04 2.03 2.03 1hovA4 PRO 9 HG3 -0.01 0.00 0.09 -0.04 2.03 2.07 1hovA4 PRO 9 HD2 -0.00 0.06 0.10 -0.04 3.68 3.80 1hovA4 PRO 9 HD3 0.02 0.22 0.23 -0.04 3.65 4.09 1hovA4 LYS 10 H 0.03 0.28 0.15 -0.55 8.42 8.33 1hovA4 LYS 10 HA 0.04 -0.05 0.22 -0.75 4.32 3.79 1hovA4 LYS 10 HB2 0.08 0.11 -0.05 -0.04 1.87 1.97 1hovA4 LYS 10 HB3 0.11 -0.04 0.11 -0.04 1.79 1.93 1hovA4 LYS 10 HG2 0.06 0.06 0.13 -0.04 1.46 1.66 1hovA4 LYS 10 HG3 0.07 -0.01 0.03 -0.04 1.46 1.52 1hovA4 LYS 10 HD2 0.07 -0.01 -0.03 -0.04 1.69 1.67 1hovA4 LYS 10 HD3 0.05 0.02 -0.07 -0.04 1.68 1.64 1hovA4 LYS 10 HE2 0.07 0.02 -0.05 -0.04 2.99 3.00 1hovA4 LYS 10 HE3 0.06 -0.03 -0.03 -0.04 2.99 2.96 1hovA4 TRP 11 H 0.24 0.04 0.10 -0.55 7.97 7.81 1hovA4 TRP 11 HA -0.01 0.03 0.48 -0.75 4.62 4.37 1hovA4 TRP 11 HB2 -0.01 -0.05 0.13 -0.04 3.23 3.26 1hovA4 TRP 11 HB3 -0.04 0.18 -0.03 -0.04 3.23 3.29 1hovA4 TRP 11 HD1 0.00 -0.11 -0.13 -0.04 7.22 6.95 1hovA4 TRP 11 HE1 -0.00 0.26 -0.11 -0.04 10.20 10.31 1hovA4 TRP 11 HE3 -0.03 0.12 0.08 -0.04 7.59 7.72 1hovA4 TRP 11 HZ2 -0.01 0.05 0.09 -0.04 7.44 7.53 1hovA4 TRP 11 HZ3 -0.02 0.01 0.05 -0.04 7.13 7.12 1hovA4 TRP 11 HH2 -0.01 -0.01 0.06 -0.04 7.19 7.19 1hovA4 ASP 12 H 0.23 0.02 0.19 -0.55 8.40 8.29 1hovA4 ASP 12 HA 0.07 0.04 0.36 -0.75 4.63 4.35 1hovA4 ASP 12 HB2 0.07 0.05 0.15 -0.04 2.71 2.94 1hovA4 ASP 12 HB3 0.03 -0.03 0.15 -0.04 2.70 2.81 1hovA4 LYS 13 H 0.01 0.05 0.15 -0.55 8.42 8.08 1hovA4 LYS 13 HA -0.23 0.20 0.81 -0.75 4.32 4.34 1hovA4 LYS 13 HB2 -0.03 0.00 0.02 -0.04 1.87 1.82 1hovA4 LYS 13 HB3 -0.45 -0.15 0.11 -0.04 1.79 1.27 1hovA4 LYS 13 HG2 0.02 -0.02 -0.21 -0.04 1.46 1.21 1hovA4 LYS 13 HG3 0.15 0.04 -0.23 -0.04 1.46 1.38 1hovA4 LYS 13 HD2 -0.81 -0.08 -0.07 -0.04 1.69 0.69 1hovA4 LYS 13 HD3 -0.31 0.13 -0.15 -0.04 1.68 1.30 1hovA4 LYS 13 HE2 0.07 0.04 -0.15 -0.04 2.99 2.91 1hovA4 LYS 13 HE3 0.09 0.01 -0.12 -0.04 2.99 2.92 1hovA4 ASN 14 H -0.30 0.06 0.06 -0.55 8.53 7.81 1hovA4 ASN 14 HA -0.14 -0.25 0.48 -0.75 4.76 4.11 1hovA4 ASN 14 HB2 -0.04 0.29 0.03 -0.04 2.88 3.13 1hovA4 ASN 14 HB3 -0.04 -0.04 0.06 -0.04 2.79 2.73 1hovA4 ASN 14 HD21 -0.00 -0.01 -0.04 -0.04 7.03 6.94 1hovA4 ASN 14 HD22 0.02 0.03 -0.07 -0.04 7.74 7.68 1hovA4 GLN 15 H -0.12 -0.12 0.23 -0.55 8.47 7.92 1hovA4 GLN 15 HA -0.08 -0.06 0.29 -0.75 4.36 3.76 1hovA4 GLN 15 HB2 -0.03 0.16 -0.27 -0.04 2.15 1.97 1hovA4 GLN 15 HB3 -0.03 -0.02 0.10 -0.04 2.02 2.03 1hovA4 GLN 15 HG2 -0.03 -0.02 -0.01 -0.04 2.40 2.30 1hovA4 GLN 15 HG3 -0.04 -0.05 0.06 -0.04 2.39 2.32 1hovA4 GLN 15 HE21 -0.02 -0.02 -0.01 -0.04 6.97 6.88 1hovA4 GLN 15 HE22 -0.01 0.00 -0.02 -0.04 7.69 7.62 1hovA4 ILE 16 H -0.15 0.56 0.13 -0.55 8.25 8.23 1hovA4 ILE 16 HA -0.08 0.23 0.83 -0.75 4.18 4.41 1hovA4 ILE 16 HB -0.05 -0.07 0.07 -0.04 1.89 1.79 1hovA4 ILE 16 HG12 -0.15 0.21 -0.30 -0.04 1.49 1.20 1hovA4 ILE 16 HG13 -0.31 -0.16 -0.49 -0.04 1.21 0.21 1hovA4 ILE 16 HG23 -0.04 0.01 -0.15 -0.04 0.93 0.71 1hovA4 ILE 16 HD13 -0.26 -0.02 -0.07 -0.04 0.88 0.48 1hovA4 THR 17 H -0.09 0.23 0.15 -0.55 8.28 8.02 1hovA4 THR 17 HA -0.09 0.42 1.12 -0.75 4.39 5.08 1hovA4 THR 17 HB -0.07 -0.08 -0.04 -0.04 4.32 4.09 1hovA4 THR 17 HG23 -0.11 0.05 -0.05 -0.04 1.22 1.07 1hovA4 TYR 18 H -0.42 0.55 0.40 -0.55 8.29 8.28 1hovA4 TYR 18 HA -0.12 -0.04 0.95 -0.75 4.56 4.59 1hovA4 TYR 18 HB2 -0.13 0.06 -0.01 -0.04 3.06 2.93 1hovA4 TYR 18 HB3 -0.11 0.05 -0.20 -0.04 2.98 2.68 1hovA4 TYR 18 HD2 -0.02 0.01 -0.41 -0.04 7.15 6.69 1hovA4 TYR 18 HE2 -0.01 -0.03 -0.13 -0.04 6.85 6.64 1hovA4 ARG 19 H 0.04 0.57 0.33 -0.55 8.46 8.85 1hovA4 ARG 19 HA -0.02 0.10 1.01 -0.75 4.34 4.68 1hovA4 ARG 19 HB2 -0.02 0.07 0.11 -0.04 1.90 2.02 1hovA4 ARG 19 HB3 -0.06 -0.00 -0.12 -0.04 1.80 1.58 1hovA4 ARG 19 HG2 -0.04 0.03 -0.11 -0.04 1.67 1.50 1hovA4 ARG 19 HG3 -0.04 -0.00 0.22 -0.04 1.67 1.81 1hovA4 ARG 19 HD2 -0.07 -0.08 -0.21 -0.04 3.22 2.82 1hovA4 ARG 19 HD3 -0.07 0.06 -0.75 -0.04 3.22 2.42 1hovA4 ILE 20 H -0.03 0.16 0.18 -0.55 8.25 8.01 1hovA4 ILE 20 HA -0.19 0.07 0.77 -0.75 4.18 4.07 1hovA4 ILE 20 HB -0.15 -0.10 0.01 -0.04 1.89 1.62 1hovA4 ILE 20 HG12 -0.09 0.05 0.28 -0.04 1.49 1.69 1hovA4 ILE 20 HG13 -0.39 -0.07 0.11 -0.04 1.21 0.82 1hovA4 ILE 20 HG23 -0.28 0.00 -0.02 -0.04 0.93 0.59 1hovA4 ILE 20 HD13 0.20 0.01 0.04 -0.04 0.88 1.09 1hovA4 ILE 21 H -0.20 0.58 0.39 -0.55 8.25 8.47 1hovA4 ILE 21 HA -0.15 0.08 0.40 -0.75 4.18 3.75 1hovA4 ILE 21 HB -0.31 -0.02 -0.03 -0.04 1.89 1.49 1hovA4 ILE 21 HG12 -0.14 -0.02 0.06 -0.04 1.49 1.35 1hovA4 ILE 21 HG13 -0.12 -0.00 -0.06 -0.04 1.21 0.99 1hovA4 ILE 21 HG23 -0.17 -0.01 0.07 -0.04 0.93 0.78 1hovA4 ILE 21 HD13 -0.09 0.02 -0.04 -0.04 0.88 0.74 1hovA4 GLY 22 H -0.29 -0.03 -0.74 -0.55 8.43 6.82 1hovA4 GLY 22 HA2 -0.36 -0.01 0.30 -0.51 4.01 3.42 1hovA4 GLY 22 HA3 -0.18 0.15 0.77 -0.51 4.01 4.24 1hovA4 TYR 23 H -0.91 0.10 0.06 -0.55 8.29 6.99 1hovA4 TYR 23 HA 0.30 -0.01 0.26 -0.75 4.56 4.36 1hovA4 TYR 23 HB2 0.30 0.04 0.02 -0.04 3.06 3.38 1hovA4 TYR 23 HB3 0.54 0.01 0.01 -0.04 2.98 3.51 1hovA4 TYR 23 HD2 0.28 0.03 -0.23 -0.04 7.15 7.19 1hovA4 TYR 23 HE2 0.11 0.02 -0.03 -0.04 6.85 6.91 1hovA4 THR 24 H 0.54 0.03 0.10 -0.55 8.28 8.41 1hovA4 THR 24 HA 0.46 0.24 0.69 -0.75 4.39 5.03 1hovA4 THR 24 HB 0.43 0.01 0.08 -0.04 4.32 4.79 1hovA4 THR 24 HG23 0.36 0.01 0.03 -0.04 1.22 1.57 1hovA4 PRO 25 HA 0.10 0.17 0.45 -0.51 4.44 4.65 1hovA4 PRO 25 HB2 0.04 0.04 -0.03 -0.04 2.28 2.28 1hovA4 PRO 25 HB3 0.09 0.05 0.08 -0.04 2.02 2.21 1hovA4 PRO 25 HG2 -0.01 0.03 0.06 -0.04 2.03 2.06 1hovA4 PRO 25 HG3 0.00 0.08 0.09 -0.04 2.03 2.15 1hovA4 PRO 25 HD2 0.00 0.03 0.26 -0.04 3.68 3.93 1hovA4 PRO 25 HD3 0.07 0.28 0.27 -0.04 3.65 4.24 1hovA4 ASP 26 H 0.06 0.08 -0.14 -0.55 8.40 7.85 1hovA4 ASP 26 HA -0.00 0.03 0.29 -0.75 4.63 4.19 1hovA4 ASP 26 HB2 0.06 -0.00 -0.00 -0.04 2.71 2.73 1hovA4 ASP 26 HB3 -0.03 -0.02 0.06 -0.04 2.70 2.68 1hovA4 LEU 27 H 0.06 0.09 -0.95 -0.55 8.37 7.03 1hovA4 LEU 27 HA 0.02 0.16 0.84 -0.75 4.35 4.61 1hovA4 LEU 27 HB2 0.03 -0.23 0.14 -0.04 1.64 1.55 1hovA4 LEU 27 HB3 0.07 0.27 -0.09 -0.04 1.64 1.85 1hovA4 LEU 27 HG -0.00 0.16 -0.34 -0.04 1.64 1.42 1hovA4 LEU 27 HD13 0.05 -0.07 -0.12 -0.04 0.93 0.75 1hovA4 LEU 27 HD23 0.09 -0.02 -0.10 -0.04 0.89 0.82 1hovA4 ASP 28 H -0.00 0.04 0.14 -0.55 8.40 8.04 1hovA4 ASP 28 HA -0.03 0.20 0.44 -0.75 4.63 4.49 1hovA4 ASP 28 HB2 -0.02 -0.04 0.20 -0.04 2.71 2.81 1hovA4 ASP 28 HB3 -0.04 -0.21 0.08 -0.04 2.70 2.49 1hovA4 PRO 29 HA -0.53 0.19 0.45 -0.51 4.44 4.04 1hovA4 PRO 29 HB2 -0.17 0.05 0.01 -0.04 2.28 2.13 1hovA4 PRO 29 HB3 -0.15 0.12 0.11 -0.04 2.02 2.06 1hovA4 PRO 29 HG2 -0.05 -0.00 0.12 -0.04 2.03 2.07 1hovA4 PRO 29 HG3 -0.02 0.12 0.11 -0.04 2.03 2.20 1hovA4 PRO 29 HD2 -0.04 0.03 0.29 -0.04 3.68 3.91 1hovA4 PRO 29 HD3 -0.04 0.30 0.24 -0.04 3.65 4.11 1hovA4 GLU 30 H -0.08 0.16 -0.08 -0.55 8.60 8.05 1hovA4 GLU 30 HA -0.03 0.18 0.51 -0.75 4.29 4.19 1hovA4 GLU 30 HB2 -0.01 0.06 0.01 -0.04 2.09 2.10 1hovA4 GLU 30 HB3 -0.01 0.07 0.06 -0.04 1.99 2.07 1hovA4 GLU 30 HG2 -0.03 0.04 0.08 -0.04 2.34 2.39 1hovA4 GLU 30 HG3 -0.03 -0.18 0.01 -0.04 2.34 2.09 1hovA4 THR 31 H -0.06 -0.01 -0.50 -0.55 8.28 7.16 1hovA4 THR 31 HA -0.02 0.16 0.53 -0.75 4.39 4.30 1hovA4 THR 31 HB -0.02 0.06 0.14 -0.04 4.32 4.47 1hovA4 THR 31 HG23 0.01 -0.00 -0.06 -0.04 1.22 1.12 1hovA4 VAL 32 H -0.08 0.85 -0.08 -0.55 8.24 8.38 1hovA4 VAL 32 HA -0.07 -0.06 0.28 -0.75 4.13 3.53 1hovA4 VAL 32 HB -0.06 0.24 0.06 -0.04 2.12 2.32 1hovA4 VAL 32 HG13 -0.31 0.04 -0.06 -0.04 0.97 0.59 1hovA4 VAL 32 HG23 0.22 -0.02 0.01 -0.04 0.95 1.13 1hovA4 ASP 33 H -0.06 0.29 -0.67 -0.55 8.40 7.42 1hovA4 ASP 33 HA 0.52 0.05 0.44 -0.75 4.63 4.88 1hovA4 ASP 33 HB2 0.07 0.26 0.17 -0.04 2.71 3.17 1hovA4 ASP 33 HB3 0.12 0.04 -0.05 -0.04 2.70 2.77 1hovA4 ASP 34 H 0.00 0.23 -0.58 -0.55 8.40 7.50 1hovA4 ASP 34 HA 0.04 0.06 0.52 -0.75 4.63 4.50 1hovA4 ASP 34 HB2 -0.00 0.19 0.28 -0.04 2.71 3.14 1hovA4 ASP 34 HB3 -0.02 -0.01 0.18 -0.04 2.70 2.82 1hovA4 ALA 35 H -0.08 0.58 -0.12 -0.55 8.40 8.24 1hovA4 ALA 35 HA 0.01 -0.04 0.31 -0.75 4.34 3.86 1hovA4 ALA 35 HB3 -0.15 0.05 -0.21 -0.04 1.41 1.06 1hovA4 PHE 36 H -0.14 0.30 -0.56 -0.55 8.34 7.39 1hovA4 PHE 36 HA 0.27 0.06 0.41 -0.75 4.62 4.60 1hovA4 PHE 36 HB2 0.28 0.18 0.05 -0.04 3.15 3.61 1hovA4 PHE 36 HB3 0.39 -0.00 -0.00 -0.04 3.06 3.40 1hovA4 PHE 36 HD2 0.50 -0.00 -0.05 -0.04 7.28 7.69 1hovA4 PHE 36 HE2 0.55 -0.05 -0.11 -0.04 7.38 7.72 1hovA4 PHE 36 HZ 0.47 -0.06 -0.11 -0.04 7.32 7.58 1hovA4 ALA 37 H 0.15 0.25 -0.40 -0.55 8.40 7.86 1hovA4 ALA 37 HA 0.25 0.07 0.54 -0.75 4.34 4.45 1hovA4 ALA 37 HB3 0.10 0.03 0.16 -0.04 1.41 1.65 1hovA4 ARG 38 H -0.13 0.84 0.11 -0.55 8.46 8.73 1hovA4 ARG 38 HA -0.41 0.05 0.35 -0.75 4.34 3.57 1hovA4 ARG 38 HB2 -0.41 0.04 0.09 -0.04 1.90 1.58 1hovA4 ARG 38 HB3 -1.06 -0.01 -0.07 -0.04 1.80 0.62 1hovA4 ARG 38 HG2 -0.31 0.02 0.02 -0.04 1.67 1.36 1hovA4 ARG 38 HG3 -0.22 -0.02 -0.01 -0.04 1.67 1.38 1hovA4 ARG 38 HD2 -0.21 -0.01 -0.01 -0.04 3.22 2.94 1hovA4 ARG 38 HD3 -0.52 -0.03 -0.03 -0.04 3.22 2.60 1hovA4 ALA 39 H -0.36 0.37 -0.54 -0.55 8.40 7.32 1hovA4 ALA 39 HA -0.98 0.00 0.37 -0.75 4.34 2.98 1hovA4 ALA 39 HB3 -0.24 0.12 0.06 -0.04 1.41 1.31 1hovA4 PHE 40 H -0.26 0.45 -0.26 -0.55 8.34 7.72 1hovA4 PHE 40 HA -0.18 0.01 0.37 -0.75 4.62 4.06 1hovA4 PHE 40 HB2 0.08 -0.05 0.10 -0.04 3.15 3.24 1hovA4 PHE 40 HB3 -0.03 0.18 0.25 -0.04 3.06 3.42 1hovA4 PHE 40 HD2 0.24 0.06 0.07 -0.04 7.28 7.61 1hovA4 PHE 40 HE2 0.06 -0.01 -0.02 -0.04 7.38 7.38 1hovA4 PHE 40 HZ 0.03 -0.01 -0.03 -0.04 7.32 7.27 1hovA4 GLN 41 H -0.79 0.37 -0.54 -0.55 8.47 6.97 1hovA4 GLN 41 HA -0.91 0.05 0.54 -0.75 4.36 3.29 1hovA4 GLN 41 HB2 -0.79 -0.01 0.05 -0.04 2.15 1.35 1hovA4 GLN 41 HB3 -0.64 0.11 0.04 -0.04 2.02 1.49 1hovA4 GLN 41 HG2 -0.40 -0.02 -0.01 -0.04 2.40 1.93 1hovA4 GLN 41 HG3 -0.41 -0.03 0.13 -0.04 2.39 2.04 1hovA4 GLN 41 HE21 -0.17 -0.01 -0.01 -0.04 6.97 6.74 1hovA4 GLN 41 HE22 -0.10 -0.01 -0.01 -0.04 7.69 7.52 1hovA4 VAL 42 H -1.03 0.41 -0.42 -0.55 8.24 6.65 1hovA4 VAL 42 HA -0.46 0.02 0.47 -0.75 4.13 3.40 1hovA4 VAL 42 HB -0.95 0.02 0.22 -0.04 2.12 1.36 1hovA4 VAL 42 HG13 -1.71 -0.02 -0.11 -0.04 0.97 -0.92 1hovA4 VAL 42 HG23 0.13 -0.04 0.00 -0.04 0.95 1.00 1hovA4 TRP 43 H -0.72 0.32 -0.21 -0.55 7.97 6.81 1hovA4 TRP 43 HA 0.07 0.14 0.75 -0.75 4.62 4.82 1hovA4 TRP 43 HB2 0.42 0.02 0.03 -0.04 3.23 3.65 1hovA4 TRP 43 HB3 0.25 0.03 -0.01 -0.04 3.23 3.46 1hovA4 TRP 43 HD1 0.06 -0.02 -0.18 -0.04 7.22 7.04 1hovA4 TRP 43 HE1 0.05 -0.04 -0.16 -0.04 10.20 10.01 1hovA4 TRP 43 HE3 -0.61 0.00 0.01 -0.04 7.59 6.95 1hovA4 TRP 43 HZ2 -0.38 -0.05 -0.13 -0.04 7.44 6.82 1hovA4 TRP 43 HZ3 -1.09 -0.03 -0.19 -0.04 7.13 5.79 1hovA4 TRP 43 HH2 -2.37 -0.04 -0.16 -0.04 7.19 4.57 1hovA4 SER 44 H 0.38 0.42 0.13 -0.55 8.46 8.85 1hovA4 SER 44 HA 0.26 0.09 0.40 -0.75 4.49 4.49 1hovA4 SER 44 HB2 0.53 -0.05 0.15 -0.04 3.95 4.53 1hovA4 SER 44 HB3 -0.12 0.10 0.21 -0.04 3.93 4.08 1hovA4 ASP 45 H -0.11 0.12 -0.62 -0.55 8.40 7.25 1hovA4 ASP 45 HA -0.06 -0.03 0.35 -0.75 4.63 4.13 1hovA4 ASP 45 HB2 -0.18 -0.04 0.14 -0.04 2.71 2.59 1hovA4 ASP 45 HB3 -0.09 0.11 -0.03 -0.04 2.70 2.64 1hovA4 VAL 46 H 0.07 0.45 -0.50 -0.55 8.24 7.70 1hovA4 VAL 46 HA 0.02 0.10 0.78 -0.75 4.13 4.28 1hovA4 VAL 46 HB 0.04 -0.07 0.01 -0.04 2.12 2.06 1hovA4 VAL 46 HG13 0.07 0.03 0.00 -0.04 0.97 1.04 1hovA4 VAL 46 HG23 -0.00 -0.04 0.16 -0.04 0.95 1.02 1hovA4 THR 47 H 0.06 0.69 -0.31 -0.55 8.28 8.18 1hovA4 THR 47 HA 0.04 -0.03 0.47 -0.75 4.39 4.11 1hovA4 THR 47 HB -0.02 -0.00 0.24 -0.04 4.32 4.50 1hovA4 THR 47 HG23 0.16 0.01 -0.23 -0.04 1.22 1.11 1hovA4 PRO 48 HA 0.06 0.12 0.46 -0.51 4.44 4.57 1hovA4 PRO 48 HB2 0.03 -0.02 0.11 -0.04 2.28 2.36 1hovA4 PRO 48 HB3 0.03 0.00 0.10 -0.04 2.02 2.11 1hovA4 PRO 48 HG2 0.05 0.06 -0.04 -0.04 2.03 2.05 1hovA4 PRO 48 HG3 0.03 0.03 0.04 -0.04 2.03 2.08 1hovA4 PRO 48 HD2 0.06 0.11 0.12 -0.04 3.68 3.93 1hovA4 PRO 48 HD3 0.03 0.10 0.16 -0.04 3.65 3.91 1hovA4 LEU 49 H 0.12 0.06 -0.75 -0.55 8.37 7.26 1hovA4 LEU 49 HA -0.03 -0.03 0.45 -0.75 4.35 3.98 1hovA4 LEU 49 HB2 0.26 0.09 0.05 -0.04 1.64 2.00 1hovA4 LEU 49 HB3 0.13 0.05 -0.05 -0.04 1.64 1.72 1hovA4 LEU 49 HG -0.39 -0.23 0.10 -0.04 1.64 1.08 1hovA4 LEU 49 HD13 -0.74 0.05 -0.01 -0.04 0.93 0.19 1hovA4 LEU 49 HD23 -1.40 -0.03 -0.51 -0.04 0.89 -1.09 1hovA4 ARG 50 H -0.18 -0.13 0.29 -0.55 8.46 7.89 1hovA4 ARG 50 HA 0.01 0.26 0.95 -0.75 4.34 4.80 1hovA4 ARG 50 HB2 -0.05 -0.05 0.18 -0.04 1.90 1.94 1hovA4 ARG 50 HB3 -0.06 -0.03 0.02 -0.04 1.80 1.69 1hovA4 ARG 50 HG2 -0.01 -0.02 0.01 -0.04 1.67 1.61 1hovA4 ARG 50 HG3 0.02 0.02 0.11 -0.04 1.67 1.79 1hovA4 ARG 50 HD2 0.02 0.18 -0.13 -0.04 3.22 3.25 1hovA4 ARG 50 HD3 -0.00 -0.03 0.01 -0.04 3.22 3.15 1hovA4 PHE 51 H 0.13 0.22 0.18 -0.55 8.34 8.32 1hovA4 PHE 51 HA 0.07 0.23 1.03 -0.75 4.62 5.20 1hovA4 PHE 51 HB2 0.21 -0.02 0.12 -0.04 3.15 3.42 1hovA4 PHE 51 HB3 0.24 -0.00 -0.05 -0.04 3.06 3.20 1hovA4 PHE 51 HD2 0.42 0.04 -0.02 -0.04 7.28 7.69 1hovA4 PHE 51 HE2 0.22 -0.01 -0.08 -0.04 7.38 7.47 1hovA4 PHE 51 HZ -0.15 0.05 -0.09 -0.04 7.32 7.09 1hovA4 SER 52 H 0.11 0.85 0.34 -0.55 8.46 9.22 1hovA4 SER 52 HA -0.11 0.12 1.00 -0.75 4.49 4.75 1hovA4 SER 52 HB2 -0.06 -0.03 -0.19 -0.04 3.95 3.63 1hovA4 SER 52 HB3 -0.09 -0.01 0.04 -0.04 3.93 3.82 1hovA4 ARG 53 H -0.20 0.15 0.14 -0.55 8.46 8.00 1hovA4 ARG 53 HA -0.79 0.26 0.92 -0.75 4.34 3.97 1hovA4 ARG 53 HB2 -0.06 -0.04 0.10 -0.04 1.90 1.86 1hovA4 ARG 53 HB3 -0.20 0.01 0.09 -0.04 1.80 1.67 1hovA4 ARG 53 HG2 -0.30 0.04 -0.10 -0.04 1.67 1.27 1hovA4 ARG 53 HG3 -0.16 -0.04 0.02 -0.04 1.67 1.45 1hovA4 ARG 53 HD2 0.13 -0.02 -0.02 -0.04 3.22 3.27 1hovA4 ARG 53 HD3 0.24 0.03 -0.11 -0.04 3.22 3.34 1hovA4 ILE 54 H -0.27 0.54 0.31 -0.55 8.25 8.27 1hovA4 ILE 54 HA -0.41 0.12 0.96 -0.75 4.18 4.09 1hovA4 ILE 54 HB -0.16 0.04 0.00 -0.04 1.89 1.73 1hovA4 ILE 54 HG12 -0.17 -0.07 -0.08 -0.04 1.49 1.14 1hovA4 ILE 54 HG13 -0.11 -0.05 -0.17 -0.04 1.21 0.84 1hovA4 ILE 54 HG23 -0.17 -0.01 -0.29 -0.04 0.93 0.43 1hovA4 ILE 54 HD13 -0.08 -0.05 -0.18 -0.04 0.88 0.54 1hovA4 HIS 55 H -0.56 0.08 0.17 -0.55 8.41 7.55 1hovA4 HIS 55 HA -0.05 0.21 0.92 -0.75 4.63 4.95 1hovA4 HIS 55 HB2 -0.02 -0.00 -0.01 -0.04 3.26 3.19 1hovA4 HIS 55 HB3 -0.01 0.01 0.10 -0.04 3.20 3.26 1hovA4 HIS 55 HD2 -0.00 -0.00 -0.00 -0.04 6.97 6.92 1hovA4 HIS 55 HE1 -0.01 0.03 -0.09 -0.04 7.75 7.63 1hovA4 ASP 56 H -0.11 -0.05 0.06 -0.55 8.40 7.75 1hovA4 ASP 56 HA -0.01 0.25 0.81 -0.75 4.63 4.93 1hovA4 ASP 56 HB2 -0.03 -0.04 0.01 -0.04 2.71 2.61 1hovA4 ASP 56 HB3 -0.01 -0.14 0.17 -0.04 2.70 2.68 1hovA4 GLY 57 H -0.02 0.04 0.10 -0.55 8.43 8.00 1hovA4 GLY 57 HA2 -0.02 -0.02 0.33 -0.51 4.01 3.79 1hovA4 GLY 57 HA3 -0.03 0.05 0.36 -0.51 4.01 3.87 1hovA4 GLU 58 H -0.02 0.02 0.14 -0.55 8.60 8.20 1hovA4 GLU 58 HA -0.01 0.07 0.49 -0.75 4.29 4.09 1hovA4 GLU 58 HB2 -0.00 -0.09 0.13 -0.04 2.09 2.09 1hovA4 GLU 58 HB3 0.01 0.09 -0.03 -0.04 1.99 2.02 1hovA4 GLU 58 HG2 0.01 -0.01 0.04 -0.04 2.34 2.34 1hovA4 GLU 58 HG3 0.02 0.07 0.11 -0.04 2.34 2.50 1hovA4 ALA 59 H 0.00 0.12 0.09 -0.55 8.40 8.06 1hovA4 ALA 59 HA -0.04 0.16 0.65 -0.75 4.34 4.36 1hovA4 ALA 59 HB3 -0.04 0.00 -0.13 -0.04 1.41 1.21 1hovA4 ASP 60 H -0.05 0.06 0.16 -0.55 8.40 8.01 1hovA4 ASP 60 HA 0.08 0.15 1.00 -0.75 4.63 5.10 1hovA4 ASP 60 HB2 -0.50 0.02 0.26 -0.04 2.71 2.45 1hovA4 ASP 60 HB3 -0.64 -0.03 0.15 -0.04 2.70 2.14 1hovA4 ILE 61 H -0.12 0.19 0.48 -0.55 8.25 8.24 1hovA4 ILE 61 HA -0.17 0.75 1.01 -0.75 4.18 5.01 1hovA4 ILE 61 HB -0.13 -0.18 -0.04 -0.04 1.89 1.51 1hovA4 ILE 61 HG12 -0.55 0.13 -0.06 -0.04 1.49 0.98 1hovA4 ILE 61 HG13 -0.28 0.02 0.09 -0.04 1.21 1.01 1hovA4 ILE 61 HG23 -0.31 -0.06 -0.23 -0.04 0.93 0.29 1hovA4 ILE 61 HD13 -0.14 -0.01 -0.15 -0.04 0.88 0.53 1hovA4 MET 62 H -0.16 0.35 0.38 -0.55 8.47 8.49 1hovA4 MET 62 HA -0.09 0.30 1.12 -0.75 4.52 5.10 1hovA4 MET 62 HB2 -0.02 -0.02 0.14 -0.04 2.15 2.21 1hovA4 MET 62 HB3 -0.01 -0.04 -0.01 -0.04 2.03 1.93 1hovA4 MET 62 HG2 -0.04 0.02 -0.09 -0.04 2.63 2.48 1hovA4 MET 62 HG3 -0.04 0.11 -0.38 -0.04 2.56 2.21 1hovA4 MET 62 HE3 -0.02 0.00 -0.11 -0.04 2.10 1.93 1hovA4 ILE 63 H -0.18 0.42 0.29 -0.55 8.25 8.24 1hovA4 ILE 63 HA -0.38 0.63 1.18 -0.75 4.18 4.86 1hovA4 ILE 63 HB -0.48 -0.14 -0.01 -0.04 1.89 1.22 1hovA4 ILE 63 HG12 -0.65 0.03 -0.15 -0.04 1.49 0.67 1hovA4 ILE 63 HG13 -0.42 -0.04 -0.60 -0.04 1.21 0.11 1hovA4 ILE 63 HG23 -0.45 0.01 -0.01 -0.04 0.93 0.44 1hovA4 ILE 63 HD13 -0.28 -0.01 -0.32 -0.04 0.88 0.24 1hovA4 ASN 64 H -0.47 0.53 0.37 -0.55 8.53 8.42 1hovA4 ASN 64 HA -0.25 -0.03 0.11 -0.75 4.76 3.83 1hovA4 ASN 64 HB2 -0.86 0.00 0.04 -0.04 2.88 2.02 1hovA4 ASN 64 HB3 -0.40 -0.04 0.12 -0.04 2.79 2.43 1hovA4 ASN 64 HD21 -0.65 0.12 -0.12 -0.04 7.03 6.33 1hovA4 ASN 64 HD22 -0.73 -0.02 -0.18 -0.04 7.74 6.78 1hovA4 PHE 65 H -1.21 0.27 0.08 -0.55 8.34 6.93 1hovA4 PHE 65 HA 0.20 0.10 0.76 -0.75 4.62 4.93 1hovA4 PHE 65 HB2 0.16 -0.23 0.21 -0.04 3.15 3.25 1hovA4 PHE 65 HB3 0.22 -0.04 0.04 -0.04 3.06 3.24 1hovA4 PHE 65 HD2 0.08 -0.11 -0.29 -0.04 7.28 6.92 1hovA4 PHE 65 HE2 0.02 0.07 -0.00 -0.04 7.38 7.43 1hovA4 PHE 65 HZ 0.00 0.01 0.03 -0.04 7.32 7.33 1hovA4 GLY 66 H 0.44 -0.04 0.23 -0.55 8.43 8.51 1hovA4 GLY 66 HA2 0.13 0.19 0.62 -0.51 4.01 4.44 1hovA4 GLY 66 HA3 0.32 0.01 0.26 -0.51 4.01 4.08 1hovA4 ARG 67 H 0.36 0.10 0.04 -0.55 8.46 8.41 1hovA4 ARG 67 HA 0.26 -0.05 0.42 -0.75 4.34 4.21 1hovA4 ARG 67 HB2 0.03 0.08 0.16 -0.04 1.90 2.14 1hovA4 ARG 67 HB3 0.18 -0.07 0.15 -0.04 1.80 2.02 1hovA4 ARG 67 HG2 0.11 -0.12 0.19 -0.04 1.67 1.81 1hovA4 ARG 67 HG3 -0.10 0.07 0.13 -0.04 1.67 1.72 1hovA4 ARG 67 HD2 0.07 0.08 0.10 -0.04 3.22 3.43 1hovA4 ARG 67 HD3 0.25 -0.16 0.18 -0.04 3.22 3.44 1hovA4 TRP 68 H 0.46 0.06 0.17 -0.55 7.97 8.11 1hovA4 TRP 68 HA 0.20 -0.00 0.37 -0.75 4.62 4.43 1hovA4 TRP 68 HB2 -0.22 -0.01 0.15 -0.04 3.23 3.11 1hovA4 TRP 68 HB3 -0.04 -0.08 0.15 -0.04 3.23 3.23 1hovA4 TRP 68 HD1 0.02 -0.03 -0.04 -0.04 7.22 7.13 1hovA4 TRP 68 HE1 -0.05 0.06 -0.07 -0.04 10.20 10.10 1hovA4 TRP 68 HE3 -0.10 -0.04 -0.01 -0.04 7.59 7.41 1hovA4 TRP 68 HZ2 -0.06 0.03 -0.04 -0.04 7.44 7.33 1hovA4 TRP 68 HZ3 -0.06 0.00 -0.02 -0.04 7.13 7.01 1hovA4 TRP 68 HH2 -0.05 0.01 -0.02 -0.04 7.19 7.08 1hovA4 GLU 69 H 0.13 -0.02 -0.13 -0.55 8.60 8.02 1hovA4 GLU 69 HA -0.40 0.02 0.39 -0.75 4.29 3.55 1hovA4 GLU 69 HB2 -0.06 -0.08 0.09 -0.04 2.09 2.00 1hovA4 GLU 69 HB3 -0.02 0.06 -0.06 -0.04 1.99 1.92 1hovA4 GLU 69 HG2 -0.14 0.06 -0.05 -0.04 2.34 2.16 1hovA4 GLU 69 HG3 -0.42 0.00 -0.00 -0.04 2.34 1.88 1hovA4 HIS 70 H -0.07 0.11 0.03 -0.55 8.41 7.94 1hovA4 HIS 70 HA -0.03 0.07 0.39 -0.75 4.63 4.31 1hovA4 HIS 70 HB2 0.07 0.27 -0.30 -0.04 3.26 3.27 1hovA4 HIS 70 HB3 0.04 -0.20 0.01 -0.04 3.20 3.01 1hovA4 HIS 70 HD2 0.09 0.02 -0.04 -0.04 6.97 6.99 1hovA4 HIS 70 HE1 -0.15 0.02 -0.10 -0.04 7.75 7.47 1hovA4 GLY 71 H -0.00 0.21 0.12 -0.55 8.43 8.21 1hovA4 GLY 71 HA2 -0.07 0.01 0.36 -0.51 4.01 3.80 1hovA4 GLY 71 HA3 -0.08 0.20 0.83 -0.51 4.01 4.45 1hovA4 ASP 72 H -0.44 -0.00 -0.05 -0.55 8.40 7.36 1hovA4 ASP 72 HA -0.12 0.08 0.26 -0.75 4.63 4.09 1hovA4 ASP 72 HB2 -0.19 0.03 0.01 -0.04 2.71 2.52 1hovA4 ASP 72 HB3 -0.03 -0.21 -0.04 -0.04 2.70 2.38 1hovA4 GLY 73 H -0.01 0.11 0.12 -0.55 8.43 8.09 1hovA4 GLY 73 HA2 -0.10 0.21 0.69 -0.51 4.01 4.31 1hovA4 GLY 73 HA3 -0.06 -0.01 0.34 -0.51 4.01 3.78 1hovA4 TYR 74 H 0.08 -0.07 -0.36 -0.55 8.29 7.39 1hovA4 TYR 74 HA 0.07 0.25 0.77 -0.75 4.56 4.89 1hovA4 TYR 74 HB2 0.02 -0.13 0.01 -0.04 3.06 2.91 1hovA4 TYR 74 HB3 0.06 0.05 0.09 -0.04 2.98 3.14 1hovA4 TYR 74 HD2 0.03 -0.04 -0.11 -0.04 7.15 6.99 1hovA4 TYR 74 HE2 0.02 -0.04 -0.00 -0.04 6.85 6.78 1hovA4 PRO 75 HA 0.29 0.07 0.47 -0.51 4.44 4.76 1hovA4 PRO 75 HB2 0.56 -0.04 -0.01 -0.04 2.28 2.74 1hovA4 PRO 75 HB3 0.19 0.03 0.07 -0.04 2.02 2.27 1hovA4 PRO 75 HG2 0.23 -0.00 0.03 -0.04 2.03 2.24 1hovA4 PRO 75 HG3 0.11 0.06 -0.04 -0.04 2.03 2.12 1hovA4 PRO 75 HD2 0.03 0.15 0.02 -0.04 3.68 3.84 1hovA4 PRO 75 HD3 0.01 0.13 -0.47 -0.04 3.65 3.28 1hovA4 PHE 76 H 0.46 0.17 0.06 -0.55 8.34 8.48 1hovA4 PHE 76 HA 0.14 -0.12 0.36 -0.75 4.62 4.25 1hovA4 PHE 76 HB2 0.13 -0.03 -0.45 -0.04 3.15 2.76 1hovA4 PHE 76 HB3 0.04 0.11 0.01 -0.04 3.06 3.18 1hovA4 PHE 76 HD2 0.04 0.03 0.02 -0.04 7.28 7.33 1hovA4 PHE 76 HE2 -0.03 -0.02 0.04 -0.04 7.38 7.33 1hovA4 PHE 76 HZ -0.06 0.02 0.03 -0.04 7.32 7.26 1hovA4 ASP 77 H -0.43 -0.11 0.16 -0.55 8.40 7.46 1hovA4 ASP 77 HA 0.05 0.08 0.38 -0.75 4.63 4.39 1hovA4 ASP 77 HB2 0.04 -0.09 0.09 -0.04 2.71 2.71 1hovA4 ASP 77 HB3 0.10 0.23 -0.43 -0.04 2.70 2.55 1hovA4 GLY 78 H -0.33 -0.08 0.18 -0.55 8.43 7.66 1hovA4 GLY 78 HA2 -0.27 -0.06 0.32 -0.51 4.01 3.48 1hovA4 GLY 78 HA3 -0.13 0.19 0.81 -0.51 4.01 4.37 1hovA4 LYS 79 H -0.07 0.05 0.12 -0.55 8.42 7.97 1hovA4 LYS 79 HA -0.04 0.01 0.44 -0.75 4.32 3.98 1hovA4 LYS 79 HB2 -0.02 -0.06 0.12 -0.04 1.87 1.87 1hovA4 LYS 79 HB3 -0.06 -0.02 0.12 -0.04 1.79 1.78 1hovA4 LYS 79 HG2 -0.01 0.05 -0.21 -0.04 1.46 1.25 1hovA4 LYS 79 HG3 -0.00 -0.01 -0.11 -0.04 1.46 1.30 1hovA4 LYS 79 HD2 -0.05 -0.04 0.07 -0.04 1.69 1.63 1hovA4 LYS 79 HD3 -0.03 0.04 0.02 -0.04 1.68 1.67 1hovA4 LYS 79 HE2 -0.01 0.00 -0.02 -0.04 2.99 2.92 1hovA4 LYS 79 HE3 -0.03 -0.01 0.01 -0.04 2.99 2.92 1hovA4 ASP 80 H 0.10 -0.01 0.10 -0.55 8.40 8.04 1hovA4 ASP 80 HA 0.11 -0.00 0.25 -0.75 4.63 4.24 1hovA4 ASP 80 HB2 0.04 -0.07 -0.26 -0.04 2.71 2.38 1hovA4 ASP 80 HB3 0.03 0.02 0.10 -0.04 2.70 2.81 1hovA4 GLY 81 H 0.03 -0.00 0.10 -0.55 8.43 8.01 1hovA4 GLY 81 HA2 0.01 -0.02 0.30 -0.51 4.01 3.79 1hovA4 GLY 81 HA3 0.02 0.08 0.32 -0.51 4.01 3.92 1hovA4 LEU 82 H 0.03 0.13 0.07 -0.55 8.37 8.05 1hovA4 LEU 82 HA 0.09 -0.04 0.33 -0.75 4.35 3.97 1hovA4 LEU 82 HB2 0.08 0.04 0.08 -0.04 1.64 1.80 1hovA4 LEU 82 HB3 0.12 -0.01 0.06 -0.04 1.64 1.77 1hovA4 LEU 82 HG 0.17 -0.06 -0.14 -0.04 1.64 1.57 1hovA4 LEU 82 HD13 0.15 0.02 -0.02 -0.04 0.93 1.04 1hovA4 LEU 82 HD23 0.23 -0.02 -0.24 -0.04 0.89 0.82 1hovA4 LEU 83 H 0.13 0.10 0.31 -0.55 8.37 8.36 1hovA4 LEU 83 HA 0.25 0.17 0.84 -0.75 4.35 4.87 1hovA4 LEU 83 HB2 0.04 0.01 0.08 -0.04 1.64 1.73 1hovA4 LEU 83 HB3 0.00 -0.12 0.03 -0.04 1.64 1.51 1hovA4 LEU 83 HG 0.13 0.26 -0.75 -0.04 1.64 1.24 1hovA4 LEU 83 HD13 0.01 -0.07 -0.06 -0.04 0.93 0.76 1hovA4 LEU 83 HD23 0.17 -0.05 -0.03 -0.04 0.89 0.93 1hovA4 ALA 84 H 0.20 0.13 0.19 -0.55 8.40 8.36 1hovA4 ALA 84 HA 0.39 0.18 0.45 -0.75 4.34 4.60 1hovA4 ALA 84 HB3 0.30 0.03 -0.10 -0.04 1.41 1.59 1hovA4 HIS 85 H 0.21 0.44 0.32 -0.55 8.41 8.84 1hovA4 HIS 85 HA 0.11 0.14 0.69 -0.75 4.63 4.81 1hovA4 HIS 85 HB2 0.08 0.02 0.13 -0.04 3.26 3.45 1hovA4 HIS 85 HB3 0.15 -0.03 -0.32 -0.04 3.20 2.96 1hovA4 HIS 85 HD2 0.34 -0.02 -0.17 -0.04 6.97 7.07 1hovA4 HIS 85 HE1 0.51 0.01 -0.18 -0.04 7.75 8.05 1hovA4 ALA 86 H 0.10 0.21 0.21 -0.55 8.40 8.38 1hovA4 ALA 86 HA -0.34 0.50 1.06 -0.75 4.34 4.80 1hovA4 ALA 86 HB3 -0.05 -0.01 -0.03 -0.04 1.41 1.28 1hovA4 PHE 87 H 0.05 0.29 0.31 -0.55 8.34 8.44 1hovA4 PHE 87 HA 0.11 0.04 0.68 -0.75 4.62 4.69 1hovA4 PHE 87 HB2 0.02 -0.02 0.17 -0.04 3.15 3.28 1hovA4 PHE 87 HB3 0.06 0.25 0.06 -0.04 3.06 3.38 1hovA4 PHE 87 HD2 0.19 0.02 -0.04 -0.04 7.28 7.41 1hovA4 PHE 87 HE2 0.08 -0.03 -0.03 -0.04 7.38 7.35 1hovA4 PHE 87 HZ 0.05 -0.02 -0.02 -0.04 7.32 7.28 1hovA4 ALA 88 H -0.03 0.03 0.16 -0.55 8.40 8.01 1hovA4 ALA 88 HA 0.08 0.12 0.41 -0.75 4.34 4.20 1hovA4 ALA 88 HB3 0.06 0.01 0.11 -0.04 1.41 1.55 1hovA4 PRO 89 HA 0.26 0.02 0.51 -0.51 4.44 4.72 1hovA4 PRO 89 HB2 0.04 0.14 -0.08 -0.04 2.28 2.34 1hovA4 PRO 89 HB3 0.19 0.04 0.10 -0.04 2.02 2.31 1hovA4 PRO 89 HG2 0.06 0.01 -0.01 -0.04 2.03 2.05 1hovA4 PRO 89 HG3 0.09 0.09 0.07 -0.04 2.03 2.23 1hovA4 PRO 89 HD2 0.08 0.06 0.21 -0.04 3.68 3.99 1hovA4 PRO 89 HD3 0.09 0.19 0.23 -0.04 3.65 4.12 1hovA4 GLY 90 H -0.11 0.19 0.06 -0.55 8.43 8.03 1hovA4 GLY 90 HA2 -0.07 0.13 0.34 -0.51 4.01 3.90 1hovA4 GLY 90 HA3 -0.01 -0.05 0.35 -0.51 4.01 3.78 1hovA4 THR 91 H -0.06 0.11 0.02 -0.55 8.28 7.80 1hovA4 THR 91 HA -0.37 0.28 0.91 -0.75 4.39 4.46 1hovA4 THR 91 HB -0.08 -0.03 0.24 -0.04 4.32 4.41 1hovA4 THR 91 HG23 -0.16 0.02 0.10 -0.04 1.22 1.14 1hovA4 GLY 92 H 0.05 0.15 -0.11 -0.55 8.43 7.97 1hovA4 GLY 92 HA2 0.17 0.13 0.41 -0.51 4.01 4.21 1hovA4 GLY 92 HA3 0.05 0.15 0.80 -0.51 4.01 4.50 1hovA4 VAL 93 H 0.04 0.10 -0.05 -0.55 8.24 7.78 1hovA4 VAL 93 HA -0.01 0.18 0.48 -0.75 4.13 4.02 1hovA4 VAL 93 HB -0.03 -0.04 -0.03 -0.04 2.12 1.97 1hovA4 VAL 93 HG13 -0.43 0.00 0.03 -0.04 0.97 0.53 1hovA4 VAL 93 HG23 -0.07 -0.01 -0.03 -0.04 0.95 0.81 1hovA4 GLY 94 H 0.21 -0.27 -0.64 -0.55 8.43 7.18 1hovA4 GLY 94 HA2 0.26 0.54 0.57 -0.51 4.01 4.87 1hovA4 GLY 94 HA3 0.35 -0.30 0.25 -0.51 4.01 3.80 1hovA4 GLY 95 H 0.22 0.35 0.01 -0.55 8.43 8.46 1hovA4 GLY 95 HA2 -0.03 0.01 0.40 -0.51 4.01 3.88 1hovA4 GLY 95 HA3 -0.19 0.12 0.59 -0.51 4.01 4.01 1hovA4 ASP 96 H -0.10 0.17 0.16 -0.55 8.40 8.08 1hovA4 ASP 96 HA -0.26 -0.10 0.75 -0.75 4.63 4.26 1hovA4 ASP 96 HB2 -0.11 -0.14 0.09 -0.04 2.71 2.51 1hovA4 ASP 96 HB3 -0.20 0.06 0.09 -0.04 2.70 2.61 1hovA4 SER 97 H -0.45 0.27 0.19 -0.55 8.46 7.92 1hovA4 SER 97 HA -0.44 0.37 1.19 -0.75 4.49 4.85 1hovA4 SER 97 HB2 -0.13 0.01 0.00 -0.04 3.95 3.79 1hovA4 SER 97 HB3 -0.46 -0.01 -0.07 -0.04 3.93 3.36 1hovA4 HIS 98 H -0.38 0.50 0.35 -0.55 8.41 8.34 1hovA4 HIS 98 HA -0.38 0.25 1.06 -0.75 4.63 4.80 1hovA4 HIS 98 HB2 0.21 -0.12 -0.05 -0.04 3.26 3.26 1hovA4 HIS 98 HB3 0.12 0.15 -0.19 -0.04 3.20 3.23 1hovA4 HIS 98 HD2 -0.25 -0.00 -0.29 -0.04 6.97 6.38 1hovA4 HIS 98 HE1 0.24 -0.01 -0.14 -0.04 7.75 7.79 1hovA4 PHE 99 H 0.05 0.83 0.53 -0.55 8.34 9.19 1hovA4 PHE 99 HA 0.24 0.25 1.01 -0.75 4.62 5.36 1hovA4 PHE 99 HB2 0.33 -0.12 -0.04 -0.04 3.15 3.28 1hovA4 PHE 99 HB3 0.32 0.04 0.00 -0.04 3.06 3.38 1hovA4 PHE 99 HD2 0.24 0.09 -0.33 -0.04 7.28 7.23 1hovA4 PHE 99 HE2 0.31 0.00 -0.17 -0.04 7.38 7.48 1hovA4 PHE 99 HZ 0.37 0.00 -0.10 -0.04 7.32 7.55 1hovA4 ASP 100 H 0.44 0.77 0.13 -0.55 8.40 9.20 1hovA4 ASP 100 HA 0.32 -0.02 0.42 -0.75 4.63 4.60 1hovA4 ASP 100 HB2 0.27 -0.04 -0.35 -0.04 2.71 2.55 1hovA4 ASP 100 HB3 0.36 -0.06 0.25 -0.04 2.70 3.20 1hovA4 ASP 101 H 0.26 0.03 0.01 -0.55 8.40 8.15 1hovA4 ASP 101 HA 0.18 0.06 0.32 -0.75 4.63 4.43 1hovA4 ASP 101 HB2 0.05 -0.05 0.18 -0.04 2.71 2.84 1hovA4 ASP 101 HB3 0.10 -0.12 0.22 -0.04 2.70 2.86 1hovA4 ASP 102 H 0.03 -0.04 0.06 -0.55 8.40 7.90 1hovA4 ASP 102 HA -0.08 -0.04 0.34 -0.75 4.63 4.09 1hovA4 ASP 102 HB2 -0.07 0.08 -0.11 -0.04 2.71 2.56 1hovA4 ASP 102 HB3 -0.17 -0.03 -0.02 -0.04 2.70 2.44 1hovA4 GLU 103 H -0.16 0.05 0.06 -0.55 8.60 8.00 1hovA4 GLU 103 HA -0.47 -0.09 0.35 -0.75 4.29 3.33 1hovA4 GLU 103 HB2 -0.82 0.16 0.06 -0.04 2.09 1.45 1hovA4 GLU 103 HB3 -2.00 -0.10 0.05 -0.04 1.99 -0.10 1hovA4 GLU 103 HG2 0.05 -0.09 0.10 -0.04 2.34 2.36 1hovA4 GLU 103 HG3 -0.22 -0.06 0.11 -0.04 2.34 2.13 1hovA4 LEU 104 H -0.80 0.06 0.14 -0.55 8.37 7.22 1hovA4 LEU 104 HA -0.34 0.20 0.89 -0.75 4.35 4.35 1hovA4 LEU 104 HB2 -0.23 0.04 0.06 -0.04 1.64 1.46 1hovA4 LEU 104 HB3 -0.26 -0.04 0.21 -0.04 1.64 1.51 1hovA4 LEU 104 HG -0.09 0.03 -0.25 -0.04 1.64 1.29 1hovA4 LEU 104 HD13 -0.08 0.02 0.03 -0.04 0.93 0.86 1hovA4 LEU 104 HD23 -0.07 -0.01 -0.07 -0.04 0.89 0.69 1hovA4 TRP 105 H -0.16 0.29 0.02 -0.55 7.97 7.57 1hovA4 TRP 105 HA 0.01 0.05 0.73 -0.75 4.62 4.66 1hovA4 TRP 105 HB2 0.05 0.03 -0.03 -0.04 3.23 3.23 1hovA4 TRP 105 HB3 0.02 -0.09 -0.11 -0.04 3.23 3.01 1hovA4 TRP 105 HD1 0.08 0.03 -0.05 -0.04 7.22 7.23 1hovA4 TRP 105 HE1 0.04 0.16 0.04 -0.04 10.20 10.40 1hovA4 TRP 105 HE3 0.00 -0.09 -0.01 -0.04 7.59 7.45 1hovA4 TRP 105 HZ2 -0.03 0.04 0.01 -0.04 7.44 7.42 1hovA4 TRP 105 HZ3 -0.26 -0.04 0.04 -0.04 7.13 6.82 1hovA4 TRP 105 HH2 -0.04 0.00 0.02 -0.04 7.19 7.13 1hovA4 THR 106 H 0.28 0.30 -0.00 -0.55 8.28 8.31 1hovA4 THR 106 HA 0.11 0.13 0.43 -0.75 4.39 4.30 1hovA4 THR 106 HB 0.05 -0.08 0.11 -0.04 4.32 4.35 1hovA4 THR 106 HG23 0.06 0.12 -0.54 -0.04 1.22 0.82 1hovA4 ASN 107 H 0.05 0.17 0.00 -0.55 8.53 8.21 1hovA4 ASN 107 HA 0.08 0.17 0.77 -0.75 4.76 5.03 1hovA4 ASN 107 HB2 0.05 -0.10 -0.22 -0.04 2.88 2.57 1hovA4 ASN 107 HB3 0.03 0.05 0.19 -0.04 2.79 3.02 1hovA4 ASN 107 HD21 0.18 0.10 0.01 -0.04 7.03 7.28 1hovA4 ASN 107 HD22 0.10 -0.07 -0.02 -0.04 7.74 7.71 1hovA4 THR 108 H 0.04 0.14 -0.12 -0.55 8.28 7.80 1hovA4 THR 108 HA 0.02 0.17 0.51 -0.75 4.39 4.33 1hovA4 THR 108 HB 0.01 0.17 0.11 -0.04 4.32 4.57 1hovA4 THR 108 HG23 0.02 0.00 -0.10 -0.04 1.22 1.10 1hovA4 SER 109 H 0.01 0.14 0.02 -0.55 8.46 8.08 1hovA4 SER 109 HA -0.00 0.21 0.77 -0.75 4.49 4.71 1hovA4 SER 109 HB2 -0.00 -0.04 -0.09 -0.04 3.95 3.78 1hovA4 SER 109 HB3 -0.01 0.03 0.25 -0.04 3.93 4.16 1hovA4 ALA 110 H 0.01 -0.05 0.03 -0.55 8.40 7.84 1hovA4 ALA 110 HA -0.02 0.23 0.81 -0.75 4.34 4.61 1hovA4 ALA 110 HB3 -0.01 -0.01 -0.07 -0.04 1.41 1.28 1hovA4 ASN 111 H 0.02 -0.08 0.13 -0.55 8.53 8.05 1hovA4 ASN 111 HA -0.06 0.12 0.43 -0.75 4.76 4.49 1hovA4 ASN 111 HB2 0.02 0.04 -0.35 -0.04 2.88 2.55 1hovA4 ASN 111 HB3 0.31 -0.19 0.24 -0.04 2.79 3.11 1hovA4 ASN 111 HD21 -0.36 -0.17 0.14 -0.04 7.03 6.60 1hovA4 ASN 111 HD22 -0.25 0.17 0.25 -0.04 7.74 7.87 1hovA4 TYR 112 H 0.35 0.15 0.14 -0.55 8.29 8.38 1hovA4 TYR 112 HA -0.05 0.13 0.43 -0.75 4.56 4.33 1hovA4 TYR 112 HB2 -0.24 0.02 0.09 -0.04 3.06 2.89 1hovA4 TYR 112 HB3 -0.07 -0.15 0.19 -0.04 2.98 2.91 1hovA4 TYR 112 HD2 -0.55 0.03 0.03 -0.04 7.15 6.61 1hovA4 TYR 112 HE2 -0.09 0.04 -0.01 -0.04 6.85 6.74 1hovA4 SER 113 H 0.19 0.12 0.18 -0.55 8.46 8.41 1hovA4 SER 113 HA 0.12 0.42 1.13 -0.75 4.49 5.41 1hovA4 SER 113 HB2 0.24 0.12 0.14 -0.04 3.95 4.41 1hovA4 SER 113 HB3 0.18 -0.20 0.27 -0.04 3.93 4.14 1hovA4 LEU 114 H 0.10 1.01 0.22 -0.55 8.37 9.15 1hovA4 LEU 114 HA -0.07 0.04 0.26 -0.75 4.35 3.83 1hovA4 LEU 114 HB2 0.07 -0.02 -0.14 -0.04 1.64 1.51 1hovA4 LEU 114 HB3 -0.03 0.01 -0.15 -0.04 1.64 1.43 1hovA4 LEU 114 HG 0.10 0.01 -0.08 -0.04 1.64 1.63 1hovA4 LEU 114 HD13 -0.09 -0.00 -0.03 -0.04 0.93 0.76 1hovA4 LEU 114 HD23 0.17 -0.01 -0.17 -0.04 0.89 0.84 1hovA4 PHE 115 H 0.14 0.01 -0.62 -0.55 8.34 7.31 1hovA4 PHE 115 HA -0.03 0.17 0.45 -0.75 4.62 4.45 1hovA4 PHE 115 HB2 -0.08 0.05 0.14 -0.04 3.15 3.22 1hovA4 PHE 115 HB3 -0.02 -0.08 0.07 -0.04 3.06 2.98 1hovA4 PHE 115 HD2 -0.05 -0.01 0.00 -0.04 7.28 7.19 1hovA4 PHE 115 HE2 -0.19 0.06 -0.03 -0.04 7.38 7.18 1hovA4 PHE 115 HZ -0.12 0.03 -0.06 -0.04 7.32 7.13 1hovA4 LEU 116 H -0.22 0.12 -0.10 -0.55 8.37 7.63 1hovA4 LEU 116 HA -0.90 0.10 0.41 -0.75 4.35 3.22 1hovA4 LEU 116 HB2 -0.13 -0.04 0.21 -0.04 1.64 1.64 1hovA4 LEU 116 HB3 -0.06 -0.03 0.20 -0.04 1.64 1.70 1hovA4 LEU 116 HG -0.40 -0.12 0.08 -0.04 1.64 1.16 1hovA4 LEU 116 HD13 -0.45 0.02 -0.29 -0.04 0.93 0.17 1hovA4 LEU 116 HD23 -0.59 0.02 0.05 -0.04 0.89 0.33 1hovA4 VAL 117 H -0.19 0.34 -0.07 -0.55 8.24 7.78 1hovA4 VAL 117 HA -0.06 0.04 0.30 -0.75 4.13 3.66 1hovA4 VAL 117 HB -0.46 0.09 -0.09 -0.04 2.12 1.62 1hovA4 VAL 117 HG13 -0.63 -0.02 -0.03 -0.04 0.97 0.25 1hovA4 VAL 117 HG23 -0.45 -0.02 -0.05 -0.04 0.95 0.39 1hovA4 ALA 118 H -0.20 0.30 -0.41 -0.55 8.40 7.54 1hovA4 ALA 118 HA 0.24 0.01 0.23 -0.75 4.34 4.07 1hovA4 ALA 118 HB3 0.60 0.09 0.02 -0.04 1.41 2.08 1hovA4 ALA 119 H 0.20 0.72 -0.18 -0.55 8.40 8.60 1hovA4 ALA 119 HA 0.79 -0.01 0.26 -0.75 4.34 4.62 1hovA4 ALA 119 HB3 -0.02 0.04 0.10 -0.04 1.41 1.49 1hovA4 HIS 120 H 0.11 0.61 -0.15 -0.55 8.41 8.44 1hovA4 HIS 120 HA -0.04 0.05 0.32 -0.75 4.63 4.21 1hovA4 HIS 120 HB2 -0.07 -0.05 0.10 -0.04 3.26 3.20 1hovA4 HIS 120 HB3 0.03 0.13 0.18 -0.04 3.20 3.50 1hovA4 HIS 120 HD2 0.18 -0.03 -0.15 -0.04 6.97 6.92 1hovA4 HIS 120 HE1 0.16 0.15 -0.17 -0.04 7.75 7.85 1hovA4 GLU 121 H 0.25 0.47 -0.07 -0.55 8.60 8.71 1hovA4 GLU 121 HA 0.13 -0.03 0.37 -0.75 4.29 4.00 1hovA4 GLU 121 HB2 0.18 0.08 0.01 -0.04 2.09 2.32 1hovA4 GLU 121 HB3 0.04 -0.01 0.00 -0.04 1.99 1.98 1hovA4 GLU 121 HG2 0.34 0.05 0.00 -0.04 2.34 2.69 1hovA4 GLU 121 HG3 0.29 -0.02 -0.07 -0.04 2.34 2.50 1hovA4 PHE 122 H 0.25 0.56 -0.63 -0.55 8.34 7.97 1hovA4 PHE 122 HA -0.17 -0.05 0.34 -0.75 4.62 4.00 1hovA4 PHE 122 HB2 0.37 0.05 0.02 -0.04 3.15 3.55 1hovA4 PHE 122 HB3 -0.09 -0.06 -0.07 -0.04 3.06 2.80 1hovA4 PHE 122 HD2 -0.12 -0.04 -0.32 -0.04 7.28 6.77 1hovA4 PHE 122 HE2 -0.05 -0.04 -0.13 -0.04 7.38 7.12 1hovA4 PHE 122 HZ -0.66 -0.04 -0.12 -0.04 7.32 6.46 1hovA4 GLY 123 H -0.06 0.54 -0.59 -0.55 8.43 7.77 1hovA4 GLY 123 HA2 -0.10 0.12 0.70 -0.51 4.01 4.22 1hovA4 GLY 123 HA3 -0.19 -0.02 0.22 -0.51 4.01 3.51 1hovA4 HIS 124 H -0.37 0.32 0.05 -0.55 8.41 7.86 1hovA4 HIS 124 HA -0.10 0.35 0.30 -0.75 4.63 4.43 1hovA4 HIS 124 HB2 -0.12 -0.03 0.07 -0.04 3.26 3.15 1hovA4 HIS 124 HB3 -0.06 0.01 0.01 -0.04 3.20 3.12 1hovA4 HIS 124 HD2 -0.50 -0.06 -0.22 -0.04 6.97 6.15 1hovA4 HIS 124 HE1 -1.13 0.10 -0.10 -0.04 7.75 6.58 1hovA4 ALA 125 H -0.03 0.53 -0.24 -0.55 8.40 8.12 1hovA4 ALA 125 HA -0.01 0.01 0.32 -0.75 4.34 3.91 1hovA4 ALA 125 HB3 -0.18 -0.02 -0.03 -0.04 1.41 1.15 1hovA4 MET 126 H -0.05 0.26 -1.26 -0.55 8.47 6.87 1hovA4 MET 126 HA -0.01 0.06 0.47 -0.75 4.52 4.29 1hovA4 MET 126 HB2 -0.03 0.24 0.13 -0.04 2.15 2.45 1hovA4 MET 126 HB3 0.12 -0.12 0.16 -0.04 2.03 2.14 1hovA4 MET 126 HG2 -0.05 -0.07 -0.00 -0.04 2.63 2.47 1hovA4 MET 126 HG3 -0.20 0.18 -0.03 -0.04 2.56 2.47 1hovA4 MET 126 HE3 -1.43 -0.05 -0.06 -0.04 2.10 0.52 1hovA4 GLY 127 H 0.05 0.37 -0.76 -0.55 8.43 7.55 1hovA4 GLY 127 HA2 0.10 -0.09 0.33 -0.51 4.01 3.83 1hovA4 GLY 127 HA3 0.09 0.10 0.81 -0.51 4.01 4.51 1hovA4 LEU 128 H 0.06 0.26 -0.24 -0.55 8.37 7.90 1hovA4 LEU 128 HA 0.04 -0.09 0.30 -0.75 4.35 3.85 1hovA4 LEU 128 HB2 -0.02 0.07 -0.12 -0.04 1.64 1.53 1hovA4 LEU 128 HB3 -0.01 -0.02 -0.05 -0.04 1.64 1.51 1hovA4 LEU 128 HG 0.04 0.08 0.02 -0.04 1.64 1.74 1hovA4 LEU 128 HD13 -0.01 -0.01 -0.14 -0.04 0.93 0.73 1hovA4 LEU 128 HD23 0.01 -0.03 0.02 -0.04 0.89 0.85 1hovA4 GLU 129 H 0.06 0.02 0.12 -0.55 8.60 8.25 1hovA4 GLU 129 HA 0.17 0.23 0.90 -0.75 4.29 4.85 1hovA4 GLU 129 HB2 0.15 -0.08 0.16 -0.04 2.09 2.28 1hovA4 GLU 129 HB3 0.10 0.06 0.08 -0.04 1.99 2.19 1hovA4 GLU 129 HG2 0.07 -0.06 0.07 -0.04 2.34 2.38 1hovA4 GLU 129 HG3 0.08 0.08 -0.07 -0.04 2.34 2.39 1hovA4 HIS 130 H 0.33 0.07 0.14 -0.55 8.41 8.40 1hovA4 HIS 130 HA 0.22 0.23 0.41 -0.75 4.63 4.74 1hovA4 HIS 130 HB2 0.05 -0.06 0.15 -0.04 3.26 3.36 1hovA4 HIS 130 HB3 0.08 0.06 0.03 -0.04 3.20 3.32 1hovA4 HIS 130 HD2 -0.07 -0.04 0.10 -0.04 6.97 6.92 1hovA4 HIS 130 HE1 0.07 -0.02 -0.09 -0.04 7.75 7.67 1hovA4 SER 131 H 0.09 0.21 0.05 -0.55 8.46 8.27 1hovA4 SER 131 HA 0.06 0.21 0.64 -0.75 4.49 4.65 1hovA4 SER 131 HB2 0.02 -0.13 0.20 -0.04 3.95 4.00 1hovA4 SER 131 HB3 0.01 0.11 0.04 -0.04 3.93 4.05 1hovA4 GLN 132 H 0.03 -0.03 0.18 -0.55 8.47 8.10 1hovA4 GLN 132 HA 0.04 0.24 0.78 -0.75 4.36 4.67 1hovA4 GLN 132 HB2 0.03 -0.01 -0.08 -0.04 2.15 2.05 1hovA4 GLN 132 HB3 0.02 -0.01 -0.03 -0.04 2.02 1.95 1hovA4 GLN 132 HG2 0.02 -0.02 0.10 -0.04 2.40 2.46 1hovA4 GLN 132 HG3 0.03 0.11 0.02 -0.04 2.39 2.51 1hovA4 GLN 132 HE21 0.02 -0.03 -0.02 -0.04 6.97 6.90 1hovA4 GLN 132 HE22 0.01 0.00 -0.01 -0.04 7.69 7.65 1hovA4 ASP 133 H 0.02 -0.15 0.13 -0.55 8.40 7.86 1hovA4 ASP 133 HA 0.01 0.22 0.62 -0.75 4.63 4.72 1hovA4 ASP 133 HB2 0.00 -0.07 0.14 -0.04 2.71 2.74 1hovA4 ASP 133 HB3 -0.01 -0.11 -0.05 -0.04 2.70 2.49 1hovA4 PRO 134 HA 0.01 0.05 0.47 -0.51 4.44 4.46 1hovA4 PRO 134 HB2 -0.00 0.04 0.03 -0.04 2.28 2.32 1hovA4 PRO 134 HB3 0.01 0.06 0.08 -0.04 2.02 2.13 1hovA4 PRO 134 HG2 -0.00 0.02 0.16 -0.04 2.03 2.16 1hovA4 PRO 134 HG3 0.00 0.07 0.12 -0.04 2.03 2.18 1hovA4 PRO 134 HD2 -0.00 0.05 0.22 -0.04 3.68 3.90 1hovA4 PRO 134 HD3 0.01 0.30 0.32 -0.04 3.65 4.23 1hovA4 GLY 135 H -0.00 0.20 0.20 -0.55 8.43 8.28 1hovA4 GLY 135 HA2 -0.05 0.06 0.29 -0.51 4.01 3.80 1hovA4 GLY 135 HA3 -0.04 0.18 0.76 -0.51 4.01 4.40 1hovA4 ALA 136 H -0.01 0.21 -0.32 -0.55 8.40 7.73 1hovA4 ALA 136 HA -0.04 -0.01 0.26 -0.75 4.34 3.80 1hovA4 ALA 136 HB3 -0.01 -0.00 0.02 -0.04 1.41 1.38 1hovA4 LEU 137 H -0.05 0.03 0.10 -0.55 8.37 7.90 1hovA4 LEU 137 HA -0.07 0.17 0.41 -0.75 4.35 4.10 1hovA4 LEU 137 HB2 -0.05 -0.03 0.05 -0.04 1.64 1.56 1hovA4 LEU 137 HB3 -0.06 -0.06 0.06 -0.04 1.64 1.54 1hovA4 LEU 137 HG -0.09 0.08 -0.35 -0.04 1.64 1.24 1hovA4 LEU 137 HD13 -0.03 -0.01 -0.00 -0.04 0.93 0.85 1hovA4 LEU 137 HD23 0.08 0.00 -0.11 -0.04 0.89 0.82 1hovA4 MET 138 H -0.07 -0.06 -0.25 -0.55 8.47 7.54 1hovA4 MET 138 HA -0.34 0.26 0.67 -0.75 4.52 4.36 1hovA4 MET 138 HB2 -0.15 -0.08 -0.06 -0.04 2.15 1.82 1hovA4 MET 138 HB3 -0.40 0.06 -0.07 -0.04 2.03 1.58 1hovA4 MET 138 HG2 -0.75 0.07 -0.28 -0.04 2.63 1.63 1hovA4 MET 138 HG3 -0.37 -0.05 -0.38 -0.04 2.56 1.72 1hovA4 MET 138 HE3 -0.10 0.01 -0.12 -0.04 2.10 1.85 1hovA4 ALA 139 H 0.05 0.31 -0.67 -0.55 8.40 7.54 1hovA4 ALA 139 HA 0.12 0.07 0.46 -0.75 4.34 4.24 1hovA4 ALA 139 HB3 0.04 0.11 0.04 -0.04 1.41 1.56 1hovA4 PRO 140 HA 0.31 0.12 0.33 -0.51 4.44 4.68 1hovA4 PRO 140 HB2 0.06 0.00 0.11 -0.04 2.28 2.41 1hovA4 PRO 140 HB3 0.08 0.05 0.10 -0.04 2.02 2.20 1hovA4 PRO 140 HG2 0.06 0.00 -0.06 -0.04 2.03 1.99 1hovA4 PRO 140 HG3 0.08 0.09 0.02 -0.04 2.03 2.17 1hovA4 PRO 140 HD2 0.09 0.05 0.05 -0.04 3.68 3.83 1hovA4 PRO 140 HD3 0.17 0.21 0.09 -0.04 3.65 4.07 1hovA4 ILE 141 H 0.08 0.15 -0.93 -0.55 8.25 6.99 1hovA4 ILE 141 HA 0.04 0.13 0.78 -0.75 4.18 4.38 1hovA4 ILE 141 HB 0.02 0.07 -0.14 -0.04 1.89 1.80 1hovA4 ILE 141 HG12 0.04 -0.08 -0.24 -0.04 1.49 1.17 1hovA4 ILE 141 HG13 0.01 0.00 -0.07 -0.04 1.21 1.11 1hovA4 ILE 141 HG23 0.03 0.00 -0.13 -0.04 0.93 0.80 1hovA4 ILE 141 HD13 0.01 0.00 -0.08 -0.04 0.88 0.77 1hovA4 TYR 142 H 0.09 0.11 0.07 -0.55 8.29 8.01 1hovA4 TYR 142 HA -0.21 0.12 0.48 -0.75 4.56 4.19 1hovA4 TYR 142 HB2 -0.18 0.04 0.06 -0.04 3.06 2.94 1hovA4 TYR 142 HB3 -0.12 -0.02 0.12 -0.04 2.98 2.92 1hovA4 TYR 142 HD2 -0.33 0.06 -0.13 -0.04 7.15 6.70 1hovA4 TYR 142 HE2 -1.01 -0.02 -0.06 -0.04 6.85 5.71 1hovA4 THR 143 H -0.67 0.20 -0.00 -0.55 8.28 7.26 1hovA4 THR 143 HA -0.15 0.06 0.67 -0.75 4.39 4.21 1hovA4 THR 143 HB -0.17 0.08 0.14 -0.04 4.32 4.32 1hovA4 THR 143 HG23 -0.06 -0.01 0.02 -0.04 1.22 1.13 1hovA4 TYR 144 H -0.35 0.06 -0.01 -0.55 8.29 7.44 1hovA4 TYR 144 HA -0.50 -0.01 0.31 -0.75 4.56 3.61 1hovA4 TYR 144 HB2 -0.29 -0.04 0.11 -0.04 3.06 2.79 1hovA4 TYR 144 HB3 -0.10 0.03 -0.04 -0.04 2.98 2.83 1hovA4 TYR 144 HD2 -0.11 -0.06 -0.20 -0.04 7.15 6.74 1hovA4 TYR 144 HE2 -0.02 -0.12 0.05 -0.04 6.85 6.72 1hovA4 THR 145 H -1.72 0.07 0.10 -0.55 8.28 6.18 1hovA4 THR 145 HA -0.21 0.26 0.92 -0.75 4.39 4.60 1hovA4 THR 145 HB -0.32 0.13 0.01 -0.04 4.32 4.09 1hovA4 THR 145 HG23 -0.56 -0.01 0.06 -0.04 1.22 0.66 1hovA4 LYS 146 H -0.02 0.22 0.03 -0.55 8.42 8.09 1hovA4 LYS 146 HA 0.18 -0.02 0.29 -0.75 4.32 4.02 1hovA4 LYS 146 HB2 0.01 0.01 0.15 -0.04 1.87 1.99 1hovA4 LYS 146 HB3 0.03 0.03 0.05 -0.04 1.79 1.86 1hovA4 LYS 146 HG2 0.08 -0.01 0.02 -0.04 1.46 1.51 1hovA4 LYS 146 HG3 0.05 0.02 0.02 -0.04 1.46 1.51 1hovA4 LYS 146 HD2 0.02 0.02 0.01 -0.04 1.69 1.69 1hovA4 LYS 146 HD3 0.02 0.01 -0.01 -0.04 1.68 1.66 1hovA4 LYS 146 HE2 0.03 -0.00 -0.01 -0.04 2.99 2.97 1hovA4 LYS 146 HE3 0.02 0.01 -0.01 -0.04 2.99 2.97 1hovA4 ASN 147 H 0.30 0.06 0.21 -0.55 8.53 8.56 1hovA4 ASN 147 HA 0.19 -0.04 0.43 -0.75 4.76 4.59 1hovA4 ASN 147 HB2 0.07 0.17 0.26 -0.04 2.88 3.33 1hovA4 ASN 147 HB3 0.11 0.01 0.08 -0.04 2.79 2.95 1hovA4 ASN 147 HD21 0.04 0.07 -0.10 -0.04 7.03 7.00 1hovA4 ASN 147 HD22 0.04 -0.02 -0.08 -0.04 7.74 7.64 1hovA4 PHE 148 H 0.05 0.47 0.13 -0.55 8.34 8.43 1hovA4 PHE 148 HA -0.09 -0.12 0.29 -0.75 4.62 3.95 1hovA4 PHE 148 HB2 0.03 0.16 0.30 -0.04 3.15 3.60 1hovA4 PHE 148 HB3 -0.02 -0.06 -0.24 -0.04 3.06 2.70 1hovA4 PHE 148 HD2 -0.00 -0.03 -0.03 -0.04 7.28 7.17 1hovA4 PHE 148 HE2 -0.07 0.01 -0.07 -0.04 7.38 7.21 1hovA4 PHE 148 HZ -0.11 0.12 -0.07 -0.04 7.32 7.21 1hovA4 ARG 149 H -0.47 -0.05 0.14 -0.55 8.46 7.52 1hovA4 ARG 149 HA -0.50 0.23 0.89 -0.75 4.34 4.20 1hovA4 ARG 149 HB2 -0.20 -0.03 -0.09 -0.04 1.90 1.54 1hovA4 ARG 149 HB3 -0.23 0.13 -0.04 -0.04 1.80 1.62 1hovA4 ARG 149 HG2 -0.19 -0.02 0.11 -0.04 1.67 1.54 1hovA4 ARG 149 HG3 -0.14 0.04 0.06 -0.04 1.67 1.58 1hovA4 ARG 149 HD2 -0.09 -0.01 -0.00 -0.04 3.22 3.07 1hovA4 ARG 149 HD3 -0.12 0.01 -0.02 -0.04 3.22 3.05 1hovA4 LEU 150 H -0.50 -0.18 0.16 -0.55 8.37 7.30 1hovA4 LEU 150 HA -0.18 0.03 0.32 -0.75 4.35 3.76 1hovA4 LEU 150 HB2 -0.44 0.09 -0.66 -0.04 1.64 0.59 1hovA4 LEU 150 HB3 -0.15 -0.09 0.21 -0.04 1.64 1.56 1hovA4 LEU 150 HG 0.05 0.16 -0.02 -0.04 1.64 1.79 1hovA4 LEU 150 HD13 0.03 -0.02 0.03 -0.04 0.93 0.93 1hovA4 LEU 150 HD23 0.11 -0.01 0.00 -0.04 0.89 0.95 1hovA4 SER 151 H -0.08 0.22 0.11 -0.55 8.46 8.16 1hovA4 SER 151 HA -0.09 0.16 0.56 -0.75 4.49 4.37 1hovA4 SER 151 HB2 -0.06 -0.23 0.01 -0.04 3.95 3.63 1hovA4 SER 151 HB3 -0.08 0.21 0.08 -0.04 3.93 4.09 1hovA4 GLN 152 H -0.06 0.30 0.14 -0.55 8.47 8.30 1hovA4 GLN 152 HA -0.04 0.11 0.44 -0.75 4.36 4.12 1hovA4 GLN 152 HB2 -0.03 -0.02 0.10 -0.04 2.15 2.16 1hovA4 GLN 152 HB3 -0.03 0.08 0.06 -0.04 2.02 2.09 1hovA4 GLN 152 HG2 -0.05 -0.04 0.15 -0.04 2.40 2.42 1hovA4 GLN 152 HG3 -0.04 0.05 0.08 -0.04 2.39 2.45 1hovA4 GLN 152 HE21 -0.04 -0.01 0.02 -0.04 6.97 6.90 1hovA4 GLN 152 HE22 -0.03 0.06 0.01 -0.04 7.69 7.69 1hovA4 ASP 153 H -0.04 0.11 -0.26 -0.55 8.40 7.66 1hovA4 ASP 153 HA -0.02 0.09 0.35 -0.75 4.63 4.30 1hovA4 ASP 153 HB2 -0.02 0.03 0.10 -0.04 2.71 2.77 1hovA4 ASP 153 HB3 -0.03 -0.08 0.03 -0.04 2.70 2.57 1hovA4 ASP 154 H -0.03 0.39 -0.40 -0.55 8.40 7.81 1hovA4 ASP 154 HA -0.02 0.11 0.66 -0.75 4.63 4.63 1hovA4 ASP 154 HB2 -0.02 -0.17 0.09 -0.04 2.71 2.56 1hovA4 ASP 154 HB3 0.00 0.03 0.11 -0.04 2.70 2.80 1hovA4 ILE 155 H -0.03 0.27 0.11 -0.55 8.25 8.05 1hovA4 ILE 155 HA -0.02 0.13 0.51 -0.75 4.18 4.04 1hovA4 ILE 155 HB -0.03 0.08 0.10 -0.04 1.89 2.00 1hovA4 ILE 155 HG12 -0.03 -0.08 0.06 -0.04 1.49 1.39 1hovA4 ILE 155 HG13 -0.03 0.07 0.20 -0.04 1.21 1.41 1hovA4 ILE 155 HG23 -0.04 0.02 -0.18 -0.04 0.93 0.69 1hovA4 ILE 155 HD13 -0.03 0.01 -0.31 -0.04 0.88 0.51 1hovA4 LYS 156 H -0.03 0.91 0.00 -0.55 8.42 8.75 1hovA4 LYS 156 HA -0.03 0.08 0.47 -0.75 4.32 4.08 1hovA4 LYS 156 HB2 -0.02 -0.06 0.03 -0.04 1.87 1.78 1hovA4 LYS 156 HB3 -0.02 0.03 0.05 -0.04 1.79 1.80 1hovA4 LYS 156 HG2 -0.02 0.01 0.05 -0.04 1.46 1.47 1hovA4 LYS 156 HG3 -0.01 -0.03 -0.02 -0.04 1.46 1.35 1hovA4 LYS 156 HD2 -0.01 -0.01 -0.17 -0.04 1.69 1.46 1hovA4 LYS 156 HD3 -0.01 0.01 -0.46 -0.04 1.68 1.17 1hovA4 LYS 156 HE2 -0.01 0.03 -0.04 -0.04 2.99 2.94 1hovA4 LYS 156 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.89 1hovA4 GLY 157 H -0.03 0.31 -0.19 -0.55 8.43 7.98 1hovA4 GLY 157 HA2 -0.02 0.05 0.44 -0.51 4.01 3.97 1hovA4 GLY 157 HA3 -0.02 0.06 0.33 -0.51 4.01 3.87 1hovA4 ILE 158 H -0.06 0.51 -0.11 -0.55 8.25 8.04 1hovA4 ILE 158 HA -0.25 0.04 0.35 -0.75 4.18 3.56 1hovA4 ILE 158 HB -0.09 0.05 0.16 -0.04 1.89 1.97 1hovA4 ILE 158 HG12 -0.40 0.07 -0.07 -0.04 1.49 1.05 1hovA4 ILE 158 HG13 -1.33 -0.04 0.03 -0.04 1.21 -0.17 1hovA4 ILE 158 HG23 -0.11 0.01 0.04 -0.04 0.93 0.82 1hovA4 ILE 158 HD13 0.08 -0.02 0.00 -0.04 0.88 0.90 1hovA4 GLN 159 H -0.10 0.38 -0.44 -0.55 8.47 7.76 1hovA4 GLN 159 HA -0.12 -0.04 0.32 -0.75 4.36 3.77 1hovA4 GLN 159 HB2 -0.05 0.08 0.18 -0.04 2.15 2.32 1hovA4 GLN 159 HB3 -0.04 -0.06 0.02 -0.04 2.02 1.90 1hovA4 GLN 159 HG2 -0.08 -0.01 0.08 -0.04 2.40 2.35 1hovA4 GLN 159 HG3 -0.04 0.01 0.09 -0.04 2.39 2.40 1hovA4 GLN 159 HE21 -0.04 0.23 0.15 -0.04 6.97 7.27 1hovA4 GLN 159 HE22 -0.02 -0.02 0.07 -0.04 7.69 7.69 1hovA4 GLU 160 H -0.05 0.48 -0.18 -0.55 8.60 8.31 1hovA4 GLU 160 HA -0.01 -0.04 0.35 -0.75 4.29 3.83 1hovA4 GLU 160 HB2 -0.01 0.12 0.15 -0.04 2.09 2.32 1hovA4 GLU 160 HB3 0.01 -0.08 0.07 -0.04 1.99 1.95 1hovA4 GLU 160 HG2 -0.02 0.33 0.15 -0.04 2.34 2.75 1hovA4 GLU 160 HG3 -0.00 -0.12 0.01 -0.04 2.34 2.18 1hovA4 LEU 161 H -0.05 0.23 -0.86 -0.55 8.37 7.14 1hovA4 LEU 161 HA 0.09 0.06 0.75 -0.75 4.35 4.50 1hovA4 LEU 161 HB2 0.04 0.04 0.18 -0.04 1.64 1.86 1hovA4 LEU 161 HB3 0.42 -0.01 0.02 -0.04 1.64 2.03 1hovA4 LEU 161 HG 0.12 -0.01 0.02 -0.04 1.64 1.72 1hovA4 LEU 161 HD13 0.11 -0.01 0.01 -0.04 0.93 1.01 1hovA4 LEU 161 HD23 0.04 0.04 -0.33 -0.04 0.89 0.59 1hovA4 TYR 162 H -0.26 0.79 0.15 -0.55 8.29 8.42 1hovA4 TYR 162 HA 0.00 0.11 0.65 -0.75 4.56 4.56 1hovA4 TYR 162 HB2 -0.01 -0.11 0.09 -0.04 3.06 2.99 1hovA4 TYR 162 HB3 0.00 0.07 -0.11 -0.04 2.98 2.90 1hovA4 TYR 162 HD2 0.01 -0.07 -0.04 -0.04 7.15 7.01 1hovA4 TYR 162 HE2 0.05 0.02 -0.01 -0.04 6.85 6.87 1hovA4 GLY 163 H -0.02 0.25 0.04 -0.55 8.43 8.15 1hovA4 GLY 163 HA2 -0.13 0.25 0.55 -0.51 4.01 4.17 1hovA4 GLY 163 HA3 -0.06 -0.01 0.25 -0.51 4.01 3.67