============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 36 rings ring int. center anis. iso. TYR 6 0.840 18.667 21.098 23.714 -99.200 -91.000 TRP 7 1.040 19.045 22.286 18.788 -99.200 -91.000 TRP6 7 1.020 17.987 21.814 16.737 -99.200 -91.000 HIS 14 0.900 26.232 17.696 31.101 -99.200 -91.000 TYR 22 0.840 22.146 10.132 41.834 -99.200 -91.000 TYR 27 0.840 18.935 8.340 28.885 -99.200 -91.000 TYR 32 0.840 15.206 16.008 17.116 -99.200 -91.000 TYR 40 0.840 24.779 28.311 12.425 -99.200 -91.000 TRP 45 1.040 12.753 21.000 16.615 -99.200 -91.000 TRP6 45 1.020 11.486 19.636 18.061 -99.200 -91.000 PHE 50 1.000 3.979 23.230 15.379 -99.200 -91.000 PHE 56 1.000 2.063 25.468 25.809 -99.200 -91.000 TYR 61 0.840 11.028 15.796 22.151 -99.200 -91.000 HIS 67 0.900 2.607 11.096 32.977 -99.200 -91.000 TYR 78 0.840 7.480 12.623 34.602 -99.200 -91.000 HIS 83 0.900 13.346 7.430 39.498 -99.200 -91.000 PHE 103 1.000 22.470 27.111 40.782 -99.200 -91.000 TYR 115 0.840 23.528 30.555 22.196 -99.200 -91.000 PHE 119 1.000 33.670 34.718 23.848 -99.200 -91.000 TYR 126 0.840 29.720 35.144 33.112 -99.200 -91.000 TYR 137 0.840 25.073 30.194 42.301 -99.200 -91.000 PHE 140 1.000 20.755 29.696 49.335 -99.200 -91.000 TRP 146 1.040 24.369 16.289 48.715 -99.200 -91.000 TRP6 146 1.020 25.526 16.124 46.674 -99.200 -91.000 PHE 147 1.000 24.465 24.654 45.661 -99.200 -91.000 PHE 154 1.000 14.684 20.379 41.162 -99.200 -91.000 PHE 157 1.000 21.117 15.067 39.905 -99.200 -91.000 TYR 160 0.840 28.375 18.403 37.184 -99.200 -91.000 PHE 169 1.000 34.137 33.374 30.405 -99.200 -91.000 PHE 177 1.000 34.352 32.286 44.954 -99.200 -91.000 PHE 183 1.000 27.429 20.748 44.259 -99.200 -91.000 PHE 187 1.000 26.119 15.825 39.830 -99.200 -91.000 TYR 196 0.840 26.257 10.330 31.269 -99.200 -91.000 PHE 202 1.000 29.457 13.146 29.554 -99.200 -91.000 PHE 208 1.000 23.556 26.238 25.930 -99.200 -91.000 PHE 214 1.000 32.084 29.831 26.110 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hnbB1 PRO 1 HA 0.03 0.01 0.23 -0.51 4.44 4.21 1hnbB1 PRO 1 HB2 0.02 -0.02 0.05 -0.04 2.28 2.29 1hnbB1 PRO 1 HB3 0.01 -0.04 -0.08 -0.04 2.02 1.86 1hnbB1 PRO 1 HG2 0.01 -0.02 0.02 -0.04 2.03 1.99 1hnbB1 PRO 1 HG3 -0.00 -0.02 -0.02 -0.04 2.03 1.95 1hnbB1 PRO 1 HD2 0.01 -0.03 0.03 -0.04 3.68 3.65 1hnbB1 PRO 1 HD3 0.01 -0.01 0.04 -0.04 3.65 3.66 1hnbB1 MET 2 H 0.07 0.42 0.25 -0.55 8.47 8.66 1hnbB1 MET 2 HA 0.08 0.18 0.61 -0.75 4.52 4.63 1hnbB1 MET 2 HB2 0.10 -0.00 -0.03 -0.04 2.15 2.18 1hnbB1 MET 2 HB3 0.08 -0.08 -0.05 -0.04 2.03 1.94 1hnbB1 MET 2 HG2 0.09 -0.03 0.02 -0.04 2.63 2.67 1hnbB1 MET 2 HG3 0.06 0.06 0.06 -0.04 2.56 2.70 1hnbB1 MET 2 HE3 -0.01 0.00 -0.03 -0.04 2.10 2.03 1hnbB1 THR 3 H 0.09 0.13 0.11 -0.55 8.28 8.06 1hnbB1 THR 3 HA 0.07 0.22 1.09 -0.75 4.39 5.01 1hnbB1 THR 3 HB 0.15 -0.19 0.25 -0.04 4.32 4.49 1hnbB1 THR 3 HG23 0.10 0.06 0.10 -0.04 1.22 1.44 1hnbB1 LEU 4 H 0.03 0.29 0.12 -0.55 8.37 8.26 1hnbB1 LEU 4 HA -0.15 0.23 0.82 -0.75 4.35 4.49 1hnbB1 LEU 4 HB2 -0.00 0.01 -0.06 -0.04 1.64 1.55 1hnbB1 LEU 4 HB3 0.01 -0.05 0.00 -0.04 1.64 1.57 1hnbB1 LEU 4 HG -0.12 -0.40 0.08 -0.04 1.64 1.16 1hnbB1 LEU 4 HD13 -0.14 0.03 -0.05 -0.04 0.93 0.72 1hnbB1 LEU 4 HD23 -0.01 0.02 -0.08 -0.04 0.89 0.78 1hnbB1 GLY 5 H -0.22 0.04 0.02 -0.55 8.43 7.72 1hnbB1 GLY 5 HA2 -0.16 0.06 0.29 -0.51 4.01 3.69 1hnbB1 GLY 5 HA3 -0.61 0.20 0.60 -0.51 4.01 3.69 1hnbB1 TYR 6 H 0.03 0.31 0.09 -0.55 8.29 8.17 1hnbB1 TYR 6 HA -0.47 0.09 0.61 -0.75 4.56 4.03 1hnbB1 TYR 6 HB2 -0.14 -0.10 -0.21 -0.04 3.06 2.57 1hnbB1 TYR 6 HB3 -0.04 0.25 -0.06 -0.04 2.98 3.08 1hnbB1 TYR 6 HD2 -0.31 0.08 0.09 -0.04 7.15 6.98 1hnbB1 TYR 6 HE2 -0.01 -0.34 0.10 -0.04 6.85 6.56 1hnbB1 TRP 7 H -0.73 0.06 0.10 -0.55 7.97 6.86 1hnbB1 TRP 7 HA 0.03 0.00 0.29 -0.75 4.62 4.19 1hnbB1 TRP 7 HB2 -0.39 0.10 0.04 -0.04 3.23 2.93 1hnbB1 TRP 7 HB3 -0.11 -0.07 0.06 -0.04 3.23 3.07 1hnbB1 TRP 7 HD1 -0.43 -0.01 0.05 -0.04 7.22 6.79 1hnbB1 TRP 7 HE1 -0.02 0.04 0.02 -0.04 10.20 10.20 1hnbB1 TRP 7 HE3 0.07 -0.04 -0.29 -0.04 7.59 7.28 1hnbB1 TRP 7 HZ2 0.02 0.04 -0.01 -0.04 7.44 7.45 1hnbB1 TRP 7 HZ3 0.14 0.04 -0.06 -0.04 7.13 7.21 1hnbB1 TRP 7 HH2 0.21 0.03 0.04 -0.04 7.19 7.43 1hnbB1 ASN 8 H 0.30 0.19 0.25 -0.55 8.53 8.72 1hnbB1 ASN 8 HA 0.11 0.05 0.38 -0.75 4.76 4.55 1hnbB1 ASN 8 HB2 0.14 0.18 0.25 -0.04 2.88 3.41 1hnbB1 ASN 8 HB3 0.11 -0.13 0.19 -0.04 2.79 2.92 1hnbB1 ASN 8 HD21 0.04 0.06 0.03 -0.04 7.03 7.12 1hnbB1 ASN 8 HD22 0.05 -0.02 -0.20 -0.04 7.74 7.53 1hnbB1 ILE 9 H 0.09 -0.11 -0.28 -0.55 8.25 7.41 1hnbB1 ILE 9 HA 0.02 0.11 0.58 -0.75 4.18 4.13 1hnbB1 ILE 9 HB 0.00 -0.22 -0.07 -0.04 1.89 1.55 1hnbB1 ILE 9 HG12 -0.02 0.06 -0.04 -0.04 1.49 1.45 1hnbB1 ILE 9 HG13 0.00 0.09 -0.02 -0.04 1.21 1.24 1hnbB1 ILE 9 HG23 -0.02 0.08 -0.39 -0.04 0.93 0.56 1hnbB1 ILE 9 HD13 0.02 -0.07 0.03 -0.04 0.88 0.81 1hnbB1 ARG 10 H -0.01 0.98 0.10 -0.55 8.46 8.98 1hnbB1 ARG 10 HA 0.05 -0.03 0.24 -0.75 4.34 3.84 1hnbB1 ARG 10 HB2 -0.07 0.25 -0.03 -0.04 1.90 2.02 1hnbB1 ARG 10 HB3 -0.12 -0.04 -0.14 -0.04 1.80 1.46 1hnbB1 ARG 10 HG2 -0.15 0.03 -0.41 -0.04 1.67 1.10 1hnbB1 ARG 10 HG3 -0.20 -0.03 -0.11 -0.04 1.67 1.29 1hnbB1 ARG 10 HD2 -0.18 0.05 -0.12 -0.04 3.22 2.93 1hnbB1 ARG 10 HD3 -0.17 -0.11 -0.10 -0.04 3.22 2.80 1hnbB1 GLY 11 H -0.26 0.08 -0.17 -0.55 8.43 7.54 1hnbB1 GLY 11 HA2 -0.94 -0.05 0.34 -0.51 4.01 2.86 1hnbB1 GLY 11 HA3 -0.09 0.01 0.35 -0.51 4.01 3.78 1hnbB1 LEU 12 H 0.58 0.13 0.25 -0.55 8.37 8.78 1hnbB1 LEU 12 HA 0.03 0.24 0.93 -0.75 4.35 4.80 1hnbB1 LEU 12 HB2 0.17 -0.03 0.18 -0.04 1.64 1.92 1hnbB1 LEU 12 HB3 0.48 0.06 0.10 -0.04 1.64 2.24 1hnbB1 LEU 12 HG 0.43 -0.01 0.15 -0.04 1.64 2.17 1hnbB1 LEU 12 HD13 -0.11 0.01 -0.13 -0.04 0.93 0.66 1hnbB1 LEU 12 HD23 0.18 0.02 0.08 -0.04 0.89 1.13 1hnbB1 ALA 13 H 0.34 0.24 0.07 -0.55 8.40 8.50 1hnbB1 ALA 13 HA -0.03 0.03 0.53 -0.75 4.34 4.12 1hnbB1 ALA 13 HB3 -0.02 0.05 0.09 -0.04 1.41 1.49 1hnbB1 HIS 14 H 0.18 0.17 -0.85 -0.55 8.41 7.36 1hnbB1 HIS 14 HA 0.11 0.14 0.36 -0.75 4.63 4.50 1hnbB1 HIS 14 HB2 0.07 0.15 -0.08 -0.04 3.26 3.35 1hnbB1 HIS 14 HB3 0.07 -0.04 -0.02 -0.04 3.20 3.18 1hnbB1 HIS 14 HD2 0.25 0.01 0.01 -0.04 6.97 7.20 1hnbB1 HIS 14 HE1 0.45 0.05 -0.07 -0.04 7.75 8.13 1hnbB1 SER 15 H 0.08 0.25 -0.14 -0.55 8.46 8.11 1hnbB1 SER 15 HA 0.04 0.13 0.31 -0.75 4.49 4.21 1hnbB1 SER 15 HB2 0.02 -0.01 -0.03 -0.04 3.95 3.90 1hnbB1 SER 15 HB3 0.06 -0.02 -0.13 -0.04 3.93 3.79 1hnbB1 ILE 16 H -0.03 0.13 -0.30 -0.55 8.25 7.50 1hnbB1 ILE 16 HA -0.12 0.05 0.34 -0.75 4.18 3.70 1hnbB1 ILE 16 HB -0.11 0.11 -0.01 -0.04 1.89 1.85 1hnbB1 ILE 16 HG12 -0.07 0.01 -0.14 -0.04 1.49 1.25 1hnbB1 ILE 16 HG13 -0.05 -0.10 -0.03 -0.04 1.21 0.99 1hnbB1 ILE 16 HG23 -0.16 0.02 -0.16 -0.04 0.93 0.59 1hnbB1 ILE 16 HD13 -0.10 0.01 -0.09 -0.04 0.88 0.65 1hnbB1 ARG 17 H -0.08 0.35 -0.30 -0.55 8.46 7.88 1hnbB1 ARG 17 HA -0.35 0.03 0.28 -0.75 4.34 3.53 1hnbB1 ARG 17 HB2 -0.01 0.14 0.16 -0.04 1.90 2.15 1hnbB1 ARG 17 HB3 -0.10 0.04 -0.03 -0.04 1.80 1.67 1hnbB1 ARG 17 HG2 0.03 -0.05 -0.01 -0.04 1.67 1.60 1hnbB1 ARG 17 HG3 0.02 0.11 0.06 -0.04 1.67 1.82 1hnbB1 ARG 17 HD2 0.28 -0.04 -0.08 -0.04 3.22 3.34 1hnbB1 ARG 17 HD3 0.27 0.04 -0.01 -0.04 3.22 3.48 1hnbB1 LEU 18 H -0.10 0.50 -0.14 -0.55 8.37 8.09 1hnbB1 LEU 18 HA -0.03 0.06 0.29 -0.75 4.35 3.91 1hnbB1 LEU 18 HB2 0.19 0.02 0.11 -0.04 1.64 1.92 1hnbB1 LEU 18 HB3 0.30 -0.03 -0.03 -0.04 1.64 1.84 1hnbB1 LEU 18 HG -0.27 0.12 0.06 -0.04 1.64 1.51 1hnbB1 LEU 18 HD13 -0.02 -0.04 -0.11 -0.04 0.93 0.72 1hnbB1 LEU 18 HD23 0.17 0.01 -0.04 -0.04 0.89 0.99 1hnbB1 LEU 19 H -0.04 0.57 -0.20 -0.55 8.37 8.15 1hnbB1 LEU 19 HA -0.21 0.00 0.37 -0.75 4.35 3.76 1hnbB1 LEU 19 HB2 -0.54 -0.01 0.08 -0.04 1.64 1.13 1hnbB1 LEU 19 HB3 -0.26 0.07 0.11 -0.04 1.64 1.52 1hnbB1 LEU 19 HG -0.30 0.04 -0.22 -0.04 1.64 1.12 1hnbB1 LEU 19 HD13 -0.92 -0.02 -0.06 -0.04 0.93 -0.11 1hnbB1 LEU 19 HD23 -0.33 -0.03 -0.02 -0.04 0.89 0.46 1hnbB1 LEU 20 H -0.25 0.75 -0.12 -0.55 8.37 8.20 1hnbB1 LEU 20 HA -0.23 -0.04 0.30 -0.75 4.35 3.63 1hnbB1 LEU 20 HB2 -0.62 0.17 0.12 -0.04 1.64 1.27 1hnbB1 LEU 20 HB3 -0.66 0.02 -0.08 -0.04 1.64 0.88 1hnbB1 LEU 20 HG -0.29 0.01 -0.01 -0.04 1.64 1.31 1hnbB1 LEU 20 HD13 -0.58 -0.03 -0.23 -0.04 0.93 0.05 1hnbB1 LEU 20 HD23 -0.19 -0.01 -0.10 -0.04 0.89 0.54 1hnbB1 GLU 21 H -0.24 0.52 -0.29 -0.55 8.60 8.04 1hnbB1 GLU 21 HA -0.11 0.07 0.50 -0.75 4.29 3.99 1hnbB1 GLU 21 HB2 -0.31 0.07 0.07 -0.04 2.09 1.88 1hnbB1 GLU 21 HB3 -0.19 -0.02 -0.03 -0.04 1.99 1.70 1hnbB1 GLU 21 HG2 -0.49 0.07 -0.04 -0.04 2.34 1.84 1hnbB1 GLU 21 HG3 -1.58 -0.03 -0.08 -0.04 2.34 0.61 1hnbB1 TYR 22 H 0.06 0.51 -0.13 -0.55 8.29 8.18 1hnbB1 TYR 22 HA -0.08 -0.03 0.44 -0.75 4.56 4.13 1hnbB1 TYR 22 HB2 0.08 0.01 0.06 -0.04 3.06 3.16 1hnbB1 TYR 22 HB3 0.09 0.06 0.13 -0.04 2.98 3.22 1hnbB1 TYR 22 HD2 -0.06 -0.02 -0.09 -0.04 7.15 6.94 1hnbB1 TYR 22 HE2 -0.09 -0.02 -0.03 -0.04 6.85 6.67 1hnbB1 THR 23 H -0.12 0.46 -0.28 -0.55 8.28 7.78 1hnbB1 THR 23 HA -0.37 0.15 0.70 -0.75 4.39 4.12 1hnbB1 THR 23 HB -1.08 -0.03 0.10 -0.04 4.32 3.27 1hnbB1 THR 23 HG23 -0.15 -0.00 -0.09 -0.04 1.22 0.93 1hnbB1 ASP 24 H -0.17 0.24 -0.61 -0.55 8.40 7.32 1hnbB1 ASP 24 HA -0.09 0.06 0.25 -0.75 4.63 4.10 1hnbB1 ASP 24 HB2 -0.14 0.11 -0.14 -0.04 2.71 2.50 1hnbB1 ASP 24 HB3 -0.08 -0.07 0.16 -0.04 2.70 2.66 1hnbB1 SER 25 H -0.12 0.41 -0.21 -0.55 8.46 7.99 1hnbB1 SER 25 HA -0.00 0.05 0.51 -0.75 4.49 4.30 1hnbB1 SER 25 HB2 -0.08 -0.04 0.03 -0.04 3.95 3.82 1hnbB1 SER 25 HB3 0.01 -0.03 -0.06 -0.04 3.93 3.81 1hnbB1 SER 26 H 0.04 0.13 0.18 -0.55 8.46 8.26 1hnbB1 SER 26 HA 0.02 0.10 0.59 -0.75 4.49 4.45 1hnbB1 SER 26 HB2 0.00 0.06 0.12 -0.04 3.95 4.10 1hnbB1 SER 26 HB3 0.02 -0.05 0.19 -0.04 3.93 4.05 1hnbB1 TYR 27 H -0.18 0.29 0.16 -0.55 8.29 8.02 1hnbB1 TYR 27 HA -0.02 0.21 0.74 -0.75 4.56 4.74 1hnbB1 TYR 27 HB2 -0.04 -0.06 -0.26 -0.04 3.06 2.66 1hnbB1 TYR 27 HB3 -0.05 0.01 -0.47 -0.04 2.98 2.43 1hnbB1 TYR 27 HD2 -0.07 0.15 -0.27 -0.04 7.15 6.92 1hnbB1 TYR 27 HE2 -0.12 0.01 -0.11 -0.04 6.85 6.60 1hnbB1 GLU 28 H 0.05 0.60 0.17 -0.55 8.60 8.88 1hnbB1 GLU 28 HA -0.16 0.15 0.94 -0.75 4.29 4.46 1hnbB1 GLU 28 HB2 -0.00 0.08 0.13 -0.04 2.09 2.26 1hnbB1 GLU 28 HB3 -0.03 0.01 -0.04 -0.04 1.99 1.88 1hnbB1 GLU 28 HG2 -0.08 0.02 -0.05 -0.04 2.34 2.19 1hnbB1 GLU 28 HG3 -0.06 -0.06 -0.32 -0.04 2.34 1.86 1hnbB1 GLU 29 H -0.07 0.24 0.08 -0.55 8.60 8.31 1hnbB1 GLU 29 HA 0.03 -0.03 0.56 -0.75 4.29 4.10 1hnbB1 GLU 29 HB2 0.02 0.05 0.18 -0.04 2.09 2.30 1hnbB1 GLU 29 HB3 0.05 -0.01 -0.04 -0.04 1.99 1.95 1hnbB1 GLU 29 HG2 0.24 -0.03 -0.07 -0.04 2.34 2.44 1hnbB1 GLU 29 HG3 0.18 -0.02 -0.13 -0.04 2.34 2.33 1hnbB1 LYS 30 H -0.06 0.28 -0.05 -0.55 8.42 8.03 1hnbB1 LYS 30 HA -0.11 0.12 0.51 -0.75 4.32 4.08 1hnbB1 LYS 30 HB2 -0.02 0.05 0.07 -0.04 1.87 1.93 1hnbB1 LYS 30 HB3 -0.08 0.04 0.21 -0.04 1.79 1.93 1hnbB1 LYS 30 HG2 -0.46 -0.02 -0.05 -0.04 1.46 0.89 1hnbB1 LYS 30 HG3 -0.09 0.01 -0.01 -0.04 1.46 1.32 1hnbB1 LYS 30 HD2 0.31 0.01 0.02 -0.04 1.69 1.99 1hnbB1 LYS 30 HD3 0.16 -0.03 -0.03 -0.04 1.68 1.74 1hnbB1 LYS 30 HE2 0.07 -0.01 -0.02 -0.04 2.99 2.98 1hnbB1 LYS 30 HE3 0.11 0.04 0.01 -0.04 2.99 3.11 1hnbB1 LYS 31 H -0.09 0.44 -0.10 -0.55 8.42 8.11 1hnbB1 LYS 31 HA -0.06 0.03 0.38 -0.75 4.32 3.92 1hnbB1 LYS 31 HB2 -0.01 -0.02 0.08 -0.04 1.87 1.89 1hnbB1 LYS 31 HB3 0.04 0.06 -0.04 -0.04 1.79 1.81 1hnbB1 LYS 31 HG2 0.05 -0.02 -0.07 -0.04 1.46 1.38 1hnbB1 LYS 31 HG3 0.01 0.05 -0.02 -0.04 1.46 1.46 1hnbB1 LYS 31 HD2 0.07 -0.01 -0.02 -0.04 1.69 1.70 1hnbB1 LYS 31 HD3 0.04 -0.01 0.00 -0.04 1.68 1.67 1hnbB1 LYS 31 HE2 0.07 -0.04 0.03 -0.04 2.99 3.01 1hnbB1 LYS 31 HE3 0.09 0.07 0.02 -0.04 2.99 3.12 1hnbB1 TYR 32 H 0.14 0.54 0.26 -0.55 8.29 8.68 1hnbB1 TYR 32 HA 0.15 0.19 0.80 -0.75 4.56 4.94 1hnbB1 TYR 32 HB2 -0.17 -0.07 -0.17 -0.04 3.06 2.60 1hnbB1 TYR 32 HB3 0.23 -0.11 0.08 -0.04 2.98 3.14 1hnbB1 TYR 32 HD2 -0.04 -0.10 -0.16 -0.04 7.15 6.81 1hnbB1 TYR 32 HE2 0.13 -0.01 -0.12 -0.04 6.85 6.81 1hnbB1 THR 33 H 0.53 0.27 0.23 -0.55 8.28 8.76 1hnbB1 THR 33 HA 0.32 -0.07 0.70 -0.75 4.39 4.59 1hnbB1 THR 33 HB 0.17 0.00 -0.01 -0.04 4.32 4.44 1hnbB1 THR 33 HG23 0.09 0.07 0.14 -0.04 1.22 1.48 1hnbB1 MET 34 H 0.03 0.13 0.20 -0.55 8.47 8.29 1hnbB1 MET 34 HA 0.04 0.24 1.06 -0.75 4.52 5.10 1hnbB1 MET 34 HB2 -0.13 0.04 0.04 -0.04 2.15 2.05 1hnbB1 MET 34 HB3 -0.10 -0.04 -0.08 -0.04 2.03 1.78 1hnbB1 MET 34 HG2 -0.92 -0.00 -0.12 -0.04 2.63 1.54 1hnbB1 MET 34 HG3 -0.97 -0.14 -0.13 -0.04 2.56 1.28 1hnbB1 MET 34 HE3 -0.38 -0.01 0.02 -0.04 2.10 1.69 1hnbB1 GLY 35 H 0.01 0.13 0.10 -0.55 8.43 8.13 1hnbB1 GLY 35 HA2 -0.01 0.11 0.71 -0.51 4.01 4.31 1hnbB1 GLY 35 HA3 -0.03 0.03 0.53 -0.51 4.01 4.02 1hnbB1 ASP 36 H -0.12 0.09 0.17 -0.55 8.40 7.99 1hnbB1 ASP 36 HA -0.25 0.16 0.74 -0.75 4.63 4.53 1hnbB1 ASP 36 HB2 -0.11 -0.03 0.08 -0.04 2.71 2.61 1hnbB1 ASP 36 HB3 -0.15 0.09 0.06 -0.04 2.70 2.66 1hnbB1 ALA 37 H -0.42 0.15 0.04 -0.55 8.40 7.62 1hnbB1 ALA 37 HA -0.89 0.04 0.22 -0.75 4.34 2.95 1hnbB1 ALA 37 HB3 -0.09 0.03 0.05 -0.04 1.41 1.37 1hnbB1 PRO 38 HA -0.10 0.05 0.38 -0.51 4.44 4.27 1hnbB1 PRO 38 HB2 -0.00 0.02 0.02 -0.04 2.28 2.27 1hnbB1 PRO 38 HB3 -0.01 0.05 0.10 -0.04 2.02 2.12 1hnbB1 PRO 38 HG2 -0.05 -0.02 0.10 -0.04 2.03 2.02 1hnbB1 PRO 38 HG3 -0.03 0.05 0.09 -0.04 2.03 2.10 1hnbB1 PRO 38 HD2 -0.08 0.12 0.38 -0.04 3.68 4.07 1hnbB1 PRO 38 HD3 -0.05 0.10 0.14 -0.04 3.65 3.80 1hnbB1 ASP 39 H -0.13 0.19 -0.03 -0.55 8.40 7.88 1hnbB1 ASP 39 HA -0.03 0.03 0.48 -0.75 4.63 4.35 1hnbB1 ASP 39 HB2 -0.07 0.05 0.17 -0.04 2.71 2.81 1hnbB1 ASP 39 HB3 -0.05 -0.10 0.21 -0.04 2.70 2.72 1hnbB1 TYR 40 H 0.08 0.42 0.21 -0.55 8.29 8.45 1hnbB1 TYR 40 HA -0.07 0.19 0.28 -0.75 4.56 4.21 1hnbB1 TYR 40 HB2 -0.06 0.03 0.16 -0.04 3.06 3.14 1hnbB1 TYR 40 HB3 -0.13 -0.08 0.11 -0.04 2.98 2.84 1hnbB1 TYR 40 HD2 -0.09 0.10 -0.03 -0.04 7.15 7.10 1hnbB1 TYR 40 HE2 -0.07 0.01 -0.09 -0.04 6.85 6.65 1hnbB1 ASP 41 H 0.00 0.52 -0.21 -0.55 8.40 8.16 1hnbB1 ASP 41 HA 0.06 0.08 0.48 -0.75 4.63 4.50 1hnbB1 ASP 41 HB2 0.05 -0.01 0.10 -0.04 2.71 2.80 1hnbB1 ASP 41 HB3 0.06 -0.01 0.06 -0.04 2.70 2.77 1hnbB1 ARG 42 H 0.12 0.21 0.14 -0.55 8.46 8.38 1hnbB1 ARG 42 HA 0.21 0.28 0.92 -0.75 4.34 4.99 1hnbB1 ARG 42 HB2 0.62 -0.04 0.16 -0.04 1.90 2.60 1hnbB1 ARG 42 HB3 -0.17 0.07 -0.06 -0.04 1.80 1.59 1hnbB1 ARG 42 HG2 0.22 -0.00 0.10 -0.04 1.67 1.94 1hnbB1 ARG 42 HG3 0.56 -0.05 0.11 -0.04 1.67 2.24 1hnbB1 ARG 42 HD2 0.28 0.02 0.03 -0.04 3.22 3.51 1hnbB1 ARG 42 HD3 -0.02 -0.03 0.02 -0.04 3.22 3.14 1hnbB1 SER 43 H 0.15 0.19 -0.16 -0.55 8.46 8.09 1hnbB1 SER 43 HA 0.13 0.07 0.33 -0.75 4.49 4.27 1hnbB1 SER 43 HB2 0.11 0.01 0.09 -0.04 3.95 4.12 1hnbB1 SER 43 HB3 0.09 0.07 -0.02 -0.04 3.93 4.03 1hnbB1 GLN 44 H 0.21 0.15 -0.05 -0.55 8.47 8.23 1hnbB1 GLN 44 HA 0.18 0.06 0.30 -0.75 4.36 4.14 1hnbB1 GLN 44 HB2 0.34 0.09 0.01 -0.04 2.15 2.55 1hnbB1 GLN 44 HB3 0.21 0.04 0.10 -0.04 2.02 2.33 1hnbB1 GLN 44 HG2 0.31 -0.05 0.06 -0.04 2.40 2.68 1hnbB1 GLN 44 HG3 0.51 -0.08 0.05 -0.04 2.39 2.83 1hnbB1 GLN 44 HE21 0.16 0.05 -0.00 -0.04 6.97 7.14 1hnbB1 GLN 44 HE22 0.17 -0.04 0.02 -0.04 7.69 7.80 1hnbB1 TRP 45 H 0.44 0.09 -0.30 -0.55 7.97 7.66 1hnbB1 TRP 45 HA -0.16 0.10 0.41 -0.75 4.62 4.21 1hnbB1 TRP 45 HB2 -0.84 -0.02 0.02 -0.04 3.23 2.35 1hnbB1 TRP 45 HB3 0.03 0.05 0.12 -0.04 3.23 3.39 1hnbB1 TRP 45 HD1 0.15 -0.00 -0.05 -0.04 7.22 7.27 1hnbB1 TRP 45 HE1 -0.05 0.00 -0.13 -0.04 10.20 9.97 1hnbB1 TRP 45 HE3 -0.70 0.00 -0.08 -0.04 7.59 6.77 1hnbB1 TRP 45 HZ2 -0.16 -0.07 -0.28 -0.04 7.44 6.89 1hnbB1 TRP 45 HZ3 -0.12 0.05 -0.10 -0.04 7.13 6.92 1hnbB1 TRP 45 HH2 -0.27 0.05 -0.03 -0.04 7.19 6.91 1hnbB1 LEU 46 H 0.24 0.43 0.08 -0.55 8.37 8.57 1hnbB1 LEU 46 HA -0.25 -0.02 0.27 -0.75 4.35 3.59 1hnbB1 LEU 46 HB2 0.16 0.11 0.06 -0.04 1.64 1.93 1hnbB1 LEU 46 HB3 0.06 -0.01 0.07 -0.04 1.64 1.72 1hnbB1 LEU 46 HG 0.03 0.03 -0.02 -0.04 1.64 1.63 1hnbB1 LEU 46 HD13 0.13 -0.01 0.01 -0.04 0.93 1.02 1hnbB1 LEU 46 HD23 0.08 -0.03 -0.05 -0.04 0.89 0.85 1hnbB1 ASN 47 H 0.00 0.55 -0.23 -0.55 8.53 8.31 1hnbB1 ASN 47 HA -0.02 0.03 0.52 -0.75 4.76 4.53 1hnbB1 ASN 47 HB2 0.03 0.05 0.11 -0.04 2.88 3.02 1hnbB1 ASN 47 HB3 0.01 -0.02 0.02 -0.04 2.79 2.76 1hnbB1 ASN 47 HD21 0.03 -0.04 -0.03 -0.04 7.03 6.95 1hnbB1 ASN 47 HD22 0.02 0.02 0.01 -0.04 7.74 7.75 1hnbB1 GLU 48 H -0.04 0.36 0.05 -0.55 8.60 8.43 1hnbB1 GLU 48 HA -0.06 -0.06 0.32 -0.75 4.29 3.73 1hnbB1 GLU 48 HB2 0.09 0.01 0.19 -0.04 2.09 2.34 1hnbB1 GLU 48 HB3 0.01 0.08 0.22 -0.04 1.99 2.27 1hnbB1 GLU 48 HG2 0.01 -0.03 -0.10 -0.04 2.34 2.18 1hnbB1 GLU 48 HG3 0.06 -0.05 0.04 -0.04 2.34 2.36 1hnbB1 LYS 49 H -0.61 0.49 -0.60 -0.55 8.42 7.14 1hnbB1 LYS 49 HA -1.54 -0.05 0.19 -0.75 4.32 2.17 1hnbB1 LYS 49 HB2 -1.01 0.02 -0.07 -0.04 1.87 0.77 1hnbB1 LYS 49 HB3 -0.48 0.04 0.07 -0.04 1.79 1.38 1hnbB1 LYS 49 HG2 -1.28 0.01 -0.23 -0.04 1.46 -0.09 1hnbB1 LYS 49 HG3 -1.03 -0.08 -0.10 -0.04 1.46 0.21 1hnbB1 LYS 49 HD2 -0.35 -0.06 -0.07 -0.04 1.69 1.17 1hnbB1 LYS 49 HD3 -0.30 0.02 -0.04 -0.04 1.68 1.32 1hnbB1 LYS 49 HE2 -0.38 0.05 -0.10 -0.04 2.99 2.51 1hnbB1 LYS 49 HE3 -0.03 -0.05 -0.24 -0.04 2.99 2.63 1hnbB1 PHE 50 H -0.03 0.23 -0.03 -0.55 8.34 7.96 1hnbB1 PHE 50 HA -0.16 0.18 0.88 -0.75 4.62 4.77 1hnbB1 PHE 50 HB2 -0.12 0.03 0.10 -0.04 3.15 3.12 1hnbB1 PHE 50 HB3 -0.10 0.00 0.06 -0.04 3.06 2.99 1hnbB1 PHE 50 HD2 -0.12 0.06 0.04 -0.04 7.28 7.22 1hnbB1 PHE 50 HE2 -0.07 0.01 -0.01 -0.04 7.38 7.28 1hnbB1 PHE 50 HZ -0.03 -0.01 -0.02 -0.04 7.32 7.22 1hnbB1 LYS 51 H -0.03 0.25 -0.00 -0.55 8.42 8.08 1hnbB1 LYS 51 HA 0.00 0.05 0.42 -0.75 4.32 4.04 1hnbB1 LYS 51 HB2 -0.03 0.09 0.11 -0.04 1.87 2.00 1hnbB1 LYS 51 HB3 -0.01 0.00 0.05 -0.04 1.79 1.79 1hnbB1 LYS 51 HG2 -0.00 -0.01 0.05 -0.04 1.46 1.46 1hnbB1 LYS 51 HG3 0.00 -0.03 0.04 -0.04 1.46 1.43 1hnbB1 LYS 51 HD2 0.00 0.00 -0.01 -0.04 1.69 1.64 1hnbB1 LYS 51 HD3 -0.00 -0.03 -0.01 -0.04 1.68 1.61 1hnbB1 LYS 51 HE2 -0.00 0.03 -0.04 -0.04 2.99 2.94 1hnbB1 LYS 51 HE3 -0.01 0.03 -0.11 -0.04 2.99 2.86 1hnbB1 LEU 52 H -0.12 0.27 -0.49 -0.55 8.37 7.49 1hnbB1 LEU 52 HA -0.04 0.06 0.33 -0.75 4.35 3.95 1hnbB1 LEU 52 HB2 -0.21 0.12 -0.03 -0.04 1.64 1.48 1hnbB1 LEU 52 HB3 -0.17 -0.04 -0.01 -0.04 1.64 1.37 1hnbB1 LEU 52 HG -0.05 0.04 -0.04 -0.04 1.64 1.54 1hnbB1 LEU 52 HD13 -0.12 0.00 -0.12 -0.04 0.93 0.65 1hnbB1 LEU 52 HD23 0.04 -0.01 -0.03 -0.04 0.89 0.86 1hnbB1 GLY 53 H -0.04 0.42 -0.48 -0.55 8.43 7.78 1hnbB1 GLY 53 HA2 -0.02 0.02 0.23 -0.51 4.01 3.73 1hnbB1 GLY 53 HA3 -0.03 0.07 0.36 -0.51 4.01 3.90 1hnbB1 LEU 54 H -0.10 0.10 -0.28 -0.55 8.37 7.56 1hnbB1 LEU 54 HA -0.03 0.11 0.56 -0.75 4.35 4.23 1hnbB1 LEU 54 HB2 -0.13 0.06 0.05 -0.04 1.64 1.58 1hnbB1 LEU 54 HB3 -0.02 -0.09 -0.27 -0.04 1.64 1.21 1hnbB1 LEU 54 HG -0.19 0.06 -0.21 -0.04 1.64 1.26 1hnbB1 LEU 54 HD13 -0.33 0.01 -0.05 -0.04 0.93 0.52 1hnbB1 LEU 54 HD23 -0.04 0.01 -0.22 -0.04 0.89 0.60 1hnbB1 ASP 55 H -0.02 0.22 0.09 -0.55 8.40 8.14 1hnbB1 ASP 55 HA -0.14 0.09 0.34 -0.75 4.63 4.17 1hnbB1 ASP 55 HB2 -0.34 -0.02 0.04 -0.04 2.71 2.36 1hnbB1 ASP 55 HB3 -0.12 0.03 0.10 -0.04 2.70 2.67 1hnbB1 PHE 56 H 0.07 -0.02 -0.73 -0.55 8.34 7.11 1hnbB1 PHE 56 HA 0.01 0.18 0.56 -0.75 4.62 4.62 1hnbB1 PHE 56 HB2 0.00 -0.09 -0.03 -0.04 3.15 2.99 1hnbB1 PHE 56 HB3 0.01 -0.02 0.04 -0.04 3.06 3.06 1hnbB1 PHE 56 HD2 0.01 -0.02 -0.06 -0.04 7.28 7.18 1hnbB1 PHE 56 HE2 0.01 -0.03 -0.02 -0.04 7.38 7.30 1hnbB1 PHE 56 HZ 0.01 -0.03 -0.01 -0.04 7.32 7.25 1hnbB1 PRO 57 HA -0.03 -0.01 0.37 -0.51 4.44 4.26 1hnbB1 PRO 57 HB2 -0.53 -0.05 -0.07 -0.04 2.28 1.59 1hnbB1 PRO 57 HB3 -0.56 0.20 0.04 -0.04 2.02 1.65 1hnbB1 PRO 57 HG2 -0.20 -0.03 0.03 -0.04 2.03 1.78 1hnbB1 PRO 57 HG3 -0.88 0.02 -0.01 -0.04 2.03 1.11 1hnbB1 PRO 57 HD2 0.03 0.09 -0.05 -0.04 3.68 3.71 1hnbB1 PRO 57 HD3 -0.09 0.45 -0.00 -0.04 3.65 3.97 1hnbB1 ASN 58 H 0.26 0.35 0.25 -0.55 8.53 8.84 1hnbB1 ASN 58 HA 0.22 0.02 0.45 -0.75 4.76 4.70 1hnbB1 ASN 58 HB2 0.10 0.21 -0.17 -0.04 2.88 2.98 1hnbB1 ASN 58 HB3 0.09 0.00 -0.07 -0.04 2.79 2.77 1hnbB1 ASN 58 HD21 0.05 -0.03 0.07 -0.04 7.03 7.08 1hnbB1 ASN 58 HD22 0.08 0.09 0.10 -0.04 7.74 7.97 1hnbB1 LEU 59 H -0.00 0.21 0.19 -0.55 8.37 8.22 1hnbB1 LEU 59 HA -0.26 0.18 0.83 -0.75 4.35 4.36 1hnbB1 LEU 59 HB2 -0.35 -0.04 0.11 -0.04 1.64 1.31 1hnbB1 LEU 59 HB3 -0.36 -0.05 0.02 -0.04 1.64 1.21 1hnbB1 LEU 59 HG -2.23 0.03 -0.24 -0.04 1.64 -0.85 1hnbB1 LEU 59 HD13 -2.20 -0.04 -0.07 -0.04 0.93 -1.42 1hnbB1 LEU 59 HD23 -0.97 0.02 -0.04 -0.04 0.89 -0.14 1hnbB1 PRO 60 HA -0.40 0.28 0.51 -0.51 4.44 4.32 1hnbB1 PRO 60 HB2 -0.35 0.07 0.02 -0.04 2.28 1.98 1hnbB1 PRO 60 HB3 -0.78 0.00 0.09 -0.04 2.02 1.29 1hnbB1 PRO 60 HG2 -0.27 -0.01 -0.10 -0.04 2.03 1.62 1hnbB1 PRO 60 HG3 -0.47 -0.05 0.01 -0.04 2.03 1.48 1hnbB1 PRO 60 HD2 -0.31 0.01 0.40 -0.04 3.68 3.74 1hnbB1 PRO 60 HD3 -1.17 0.03 0.16 -0.04 3.65 2.63 1hnbB1 TYR 61 H -0.42 0.34 0.21 -0.55 8.29 7.87 1hnbB1 TYR 61 HA -0.05 0.19 0.79 -0.75 4.56 4.74 1hnbB1 TYR 61 HB2 0.03 0.09 0.06 -0.04 3.06 3.20 1hnbB1 TYR 61 HB3 0.00 0.06 -0.13 -0.04 2.98 2.87 1hnbB1 TYR 61 HD2 -0.06 0.01 -0.22 -0.04 7.15 6.84 1hnbB1 TYR 61 HE2 0.08 -0.03 -0.08 -0.04 6.85 6.77 1hnbB1 LEU 62 H 0.16 0.51 0.29 -0.55 8.37 8.79 1hnbB1 LEU 62 HA 0.03 0.72 1.13 -0.75 4.35 5.48 1hnbB1 LEU 62 HB2 0.00 -0.08 -0.14 -0.04 1.64 1.38 1hnbB1 LEU 62 HB3 0.09 -0.06 0.12 -0.04 1.64 1.74 1hnbB1 LEU 62 HG 0.11 -0.02 -0.22 -0.04 1.64 1.47 1hnbB1 LEU 62 HD13 -0.01 0.06 -0.24 -0.04 0.93 0.70 1hnbB1 LEU 62 HD23 0.13 -0.01 -0.07 -0.04 0.89 0.90 1hnbB1 ILE 63 H 0.15 0.46 0.29 -0.55 8.25 8.60 1hnbB1 ILE 63 HA 0.12 0.15 0.86 -0.75 4.18 4.56 1hnbB1 ILE 63 HB 0.13 -0.03 0.26 -0.04 1.89 2.21 1hnbB1 ILE 63 HG12 0.39 0.02 -0.02 -0.04 1.49 1.84 1hnbB1 ILE 63 HG13 0.22 0.03 0.00 -0.04 1.21 1.42 1hnbB1 ILE 63 HG23 0.07 0.01 -0.13 -0.04 0.93 0.84 1hnbB1 ILE 63 HD13 0.11 0.01 -0.16 -0.04 0.88 0.79 1hnbB1 ASP 64 H 0.12 0.83 0.05 -0.55 8.40 8.85 1hnbB1 ASP 64 HA 0.13 0.10 0.78 -0.75 4.63 4.89 1hnbB1 ASP 64 HB2 0.35 -0.03 0.02 -0.04 2.71 3.01 1hnbB1 ASP 64 HB3 0.31 -0.01 0.24 -0.04 2.70 3.21 1hnbB1 GLY 65 H 0.07 0.34 -0.07 -0.55 8.43 8.22 1hnbB1 GLY 65 HA2 0.02 0.07 0.30 -0.51 4.01 3.89 1hnbB1 GLY 65 HA3 0.02 -0.03 0.38 -0.51 4.01 3.87 1hnbB1 THR 66 H -0.13 0.10 0.34 -0.55 8.28 8.04 1hnbB1 THR 66 HA -0.08 0.17 0.71 -0.75 4.39 4.45 1hnbB1 THR 66 HB -0.35 -0.00 0.00 -0.04 4.32 3.93 1hnbB1 THR 66 HG23 -0.09 0.00 0.03 -0.04 1.22 1.11 1hnbB1 HIS 67 H -0.36 0.14 0.17 -0.55 8.41 7.81 1hnbB1 HIS 67 HA -0.08 0.03 0.41 -0.75 4.63 4.23 1hnbB1 HIS 67 HB2 -0.18 -0.00 0.26 -0.04 3.26 3.30 1hnbB1 HIS 67 HB3 -0.36 -0.01 0.03 -0.04 3.20 2.82 1hnbB1 HIS 67 HD2 -0.11 0.02 0.01 -0.04 6.97 6.85 1hnbB1 HIS 67 HE1 0.04 0.01 0.04 -0.04 7.75 7.79 1hnbB1 LYS 68 H 0.01 0.24 0.33 -0.55 8.42 8.45 1hnbB1 LYS 68 HA 0.07 0.12 0.84 -0.75 4.32 4.60 1hnbB1 LYS 68 HB2 0.01 -0.07 0.18 -0.04 1.87 1.95 1hnbB1 LYS 68 HB3 0.03 -0.01 -0.00 -0.04 1.79 1.76 1hnbB1 LYS 68 HG2 0.03 -0.05 -0.17 -0.04 1.46 1.22 1hnbB1 LYS 68 HG3 -0.00 0.27 0.13 -0.04 1.46 1.82 1hnbB1 LYS 68 HD2 -0.01 0.08 0.03 -0.04 1.69 1.74 1hnbB1 LYS 68 HD3 -0.00 0.05 -0.03 -0.04 1.68 1.66 1hnbB1 LYS 68 HE2 -0.02 -0.04 0.07 -0.04 2.99 2.96 1hnbB1 LYS 68 HE3 -0.01 -0.01 0.04 -0.04 2.99 2.97 1hnbB1 ILE 69 H 0.08 0.69 0.33 -0.55 8.25 8.80 1hnbB1 ILE 69 HA 0.03 0.18 1.07 -0.75 4.18 4.71 1hnbB1 ILE 69 HB 0.02 -0.07 0.04 -0.04 1.89 1.85 1hnbB1 ILE 69 HG12 -0.12 0.05 -0.33 -0.04 1.49 1.04 1hnbB1 ILE 69 HG13 -0.09 0.12 -0.39 -0.04 1.21 0.81 1hnbB1 ILE 69 HG23 -0.02 0.04 -0.11 -0.04 0.93 0.80 1hnbB1 ILE 69 HD13 -0.42 -0.01 -0.08 -0.04 0.88 0.32 1hnbB1 THR 70 H 0.04 0.20 0.20 -0.55 8.28 8.17 1hnbB1 THR 70 HA 0.07 0.30 0.90 -0.75 4.39 4.90 1hnbB1 THR 70 HB 0.06 -0.06 0.07 -0.04 4.32 4.35 1hnbB1 THR 70 HG23 0.11 0.09 -0.22 -0.04 1.22 1.16 1hnbB1 GLN 71 H -0.01 0.25 0.03 -0.55 8.47 8.19 1hnbB1 GLN 71 HA -0.03 0.01 0.38 -0.75 4.36 3.96 1hnbB1 GLN 71 HB2 -0.03 0.31 0.48 -0.04 2.15 2.87 1hnbB1 GLN 71 HB3 -0.03 -0.14 0.04 -0.04 2.02 1.85 1hnbB1 GLN 71 HG2 -0.06 -0.00 -0.38 -0.04 2.40 1.92 1hnbB1 GLN 71 HG3 -0.08 0.03 -0.06 -0.04 2.39 2.23 1hnbB1 GLN 71 HE21 -0.05 0.03 0.00 -0.04 6.97 6.91 1hnbB1 GLN 71 HE22 -0.06 0.06 -0.06 -0.04 7.69 7.59 1hnbB1 SER 72 H -0.03 0.19 0.09 -0.55 8.46 8.16 1hnbB1 SER 72 HA -0.06 0.09 0.25 -0.75 4.49 4.02 1hnbB1 SER 72 HB2 0.01 -0.06 0.17 -0.04 3.95 4.03 1hnbB1 SER 72 HB3 -0.01 0.04 0.04 -0.04 3.93 3.96 1hnbB1 ASN 73 H 0.01 0.14 -0.04 -0.55 8.53 8.10 1hnbB1 ASN 73 HA 0.08 0.02 0.29 -0.75 4.76 4.40 1hnbB1 ASN 73 HB2 0.03 0.01 0.05 -0.04 2.88 2.93 1hnbB1 ASN 73 HB3 0.08 0.05 -0.03 -0.04 2.79 2.85 1hnbB1 ASN 73 HD21 0.08 0.15 -0.06 -0.04 7.03 7.16 1hnbB1 ASN 73 HD22 0.11 0.01 -0.06 -0.04 7.74 7.76 1hnbB1 ALA 74 H -0.01 0.11 -0.37 -0.55 8.40 7.58 1hnbB1 ALA 74 HA -0.03 0.00 0.34 -0.75 4.34 3.90 1hnbB1 ALA 74 HB3 -0.02 0.10 0.11 -0.04 1.41 1.55 1hnbB1 ILE 75 H -0.01 0.57 -0.19 -0.55 8.25 8.06 1hnbB1 ILE 75 HA 0.06 0.04 0.32 -0.75 4.18 3.84 1hnbB1 ILE 75 HB -0.04 0.06 -0.01 -0.04 1.89 1.86 1hnbB1 ILE 75 HG12 0.02 -0.04 -0.25 -0.04 1.49 1.18 1hnbB1 ILE 75 HG13 -0.01 0.34 -0.33 -0.04 1.21 1.17 1hnbB1 ILE 75 HG23 -0.02 -0.02 -0.17 -0.04 0.93 0.68 1hnbB1 ILE 75 HD13 -0.05 0.00 -0.43 -0.04 0.88 0.37 1hnbB1 LEU 76 H -0.01 0.49 -0.19 -0.55 8.37 8.11 1hnbB1 LEU 76 HA -0.08 0.02 0.37 -0.75 4.35 3.91 1hnbB1 LEU 76 HB2 0.07 0.12 0.14 -0.04 1.64 1.93 1hnbB1 LEU 76 HB3 0.13 -0.07 -0.05 -0.04 1.64 1.61 1hnbB1 LEU 76 HG -0.01 0.06 -0.09 -0.04 1.64 1.56 1hnbB1 LEU 76 HD13 0.08 -0.03 -0.18 -0.04 0.93 0.76 1hnbB1 LEU 76 HD23 -0.02 -0.03 -0.21 -0.04 0.89 0.59 1hnbB1 ARG 77 H -0.12 0.80 0.02 -0.55 8.46 8.61 1hnbB1 ARG 77 HA -0.59 -0.05 0.36 -0.75 4.34 3.31 1hnbB1 ARG 77 HB2 -0.13 0.12 0.11 -0.04 1.90 1.96 1hnbB1 ARG 77 HB3 -0.20 -0.00 -0.06 -0.04 1.80 1.50 1hnbB1 ARG 77 HG2 -0.88 -0.07 0.00 -0.04 1.67 0.68 1hnbB1 ARG 77 HG3 -0.21 0.03 0.01 -0.04 1.67 1.46 1hnbB1 ARG 77 HD2 -0.02 -0.03 -0.08 -0.04 3.22 3.04 1hnbB1 ARG 77 HD3 -0.10 0.04 -0.06 -0.04 3.22 3.06 1hnbB1 TYR 78 H 0.02 0.58 -0.24 -0.55 8.29 8.10 1hnbB1 TYR 78 HA -0.15 0.02 0.36 -0.75 4.56 4.04 1hnbB1 TYR 78 HB2 -0.11 0.05 0.10 -0.04 3.06 3.06 1hnbB1 TYR 78 HB3 -0.10 0.10 0.16 -0.04 2.98 3.11 1hnbB1 TYR 78 HD2 -0.12 -0.01 0.01 -0.04 7.15 6.99 1hnbB1 TYR 78 HE2 -0.15 -0.01 -0.01 -0.04 6.85 6.64 1hnbB1 ILE 79 H -0.13 0.46 -0.10 -0.55 8.25 7.92 1hnbB1 ILE 79 HA -0.41 0.04 0.36 -0.75 4.18 3.41 1hnbB1 ILE 79 HB -0.17 0.06 0.09 -0.04 1.89 1.83 1hnbB1 ILE 79 HG12 -0.19 -0.03 0.00 -0.04 1.49 1.23 1hnbB1 ILE 79 HG13 -0.12 0.16 0.14 -0.04 1.21 1.36 1hnbB1 ILE 79 HG23 -0.10 -0.01 -0.15 -0.04 0.93 0.62 1hnbB1 ILE 79 HD13 -0.13 -0.04 -0.07 -0.04 0.88 0.61 1hnbB1 ALA 80 H -0.20 0.68 -0.13 -0.55 8.40 8.20 1hnbB1 ALA 80 HA -0.12 -0.02 0.36 -0.75 4.34 3.81 1hnbB1 ALA 80 HB3 -0.27 0.02 0.09 -0.04 1.41 1.21 1hnbB1 ARG 81 H -0.18 0.58 -0.39 -0.55 8.46 7.91 1hnbB1 ARG 81 HA -0.10 -0.02 0.46 -0.75 4.34 3.92 1hnbB1 ARG 81 HB2 -0.12 0.05 0.06 -0.04 1.90 1.85 1hnbB1 ARG 81 HB3 -0.09 0.12 0.09 -0.04 1.80 1.89 1hnbB1 ARG 81 HG2 -0.07 0.00 -0.03 -0.04 1.67 1.54 1hnbB1 ARG 81 HG3 -0.07 -0.06 -0.00 -0.04 1.67 1.50 1hnbB1 ARG 81 HD2 -0.03 0.02 -0.05 -0.04 3.22 3.12 1hnbB1 ARG 81 HD3 -0.04 -0.03 -0.03 -0.04 3.22 3.07 1hnbB1 LYS 82 H -0.27 0.43 -0.06 -0.55 8.42 7.97 1hnbB1 LYS 82 HA -0.25 0.01 0.43 -0.75 4.32 3.75 1hnbB1 LYS 82 HB2 -0.49 0.13 0.19 -0.04 1.87 1.66 1hnbB1 LYS 82 HB3 -0.65 -0.03 0.02 -0.04 1.79 1.08 1hnbB1 LYS 82 HG2 -0.70 0.24 0.01 -0.04 1.46 0.96 1hnbB1 LYS 82 HG3 -0.70 -0.07 -0.02 -0.04 1.46 0.63 1hnbB1 LYS 82 HD2 -0.18 -0.00 0.01 -0.04 1.69 1.47 1hnbB1 LYS 82 HD3 -0.12 -0.05 -0.01 -0.04 1.68 1.46 1hnbB1 LYS 82 HE2 -0.16 -0.02 0.01 -0.04 2.99 2.77 1hnbB1 LYS 82 HE3 -0.31 0.04 0.04 -0.04 2.99 2.72 1hnbB1 HIS 83 H -0.10 0.33 -0.26 -0.55 8.41 7.84 1hnbB1 HIS 83 HA -0.07 0.23 0.90 -0.75 4.63 4.94 1hnbB1 HIS 83 HB2 -0.09 -0.04 0.05 -0.04 3.26 3.15 1hnbB1 HIS 83 HB3 -0.07 0.00 0.16 -0.04 3.20 3.25 1hnbB1 HIS 83 HD2 -0.17 0.10 0.00 -0.04 6.97 6.85 1hnbB1 HIS 83 HE1 -0.08 -0.01 -0.04 -0.04 7.75 7.58 1hnbB1 ASN 84 H -0.06 0.32 -0.48 -0.55 8.53 7.77 1hnbB1 ASN 84 HA -0.02 0.03 0.28 -0.75 4.76 4.30 1hnbB1 ASN 84 HB2 -0.00 0.00 -0.36 -0.04 2.88 2.48 1hnbB1 ASN 84 HB3 0.01 0.04 0.12 -0.04 2.79 2.92 1hnbB1 ASN 84 HD21 0.01 -0.06 0.04 -0.04 7.03 6.98 1hnbB1 ASN 84 HD22 0.01 -0.01 0.19 -0.04 7.74 7.89 1hnbB1 LEU 85 H 0.00 0.36 -0.20 -0.55 8.37 7.98 1hnbB1 LEU 85 HA 0.04 0.20 0.65 -0.75 4.35 4.48 1hnbB1 LEU 85 HB2 -0.02 -0.02 0.21 -0.04 1.64 1.78 1hnbB1 LEU 85 HB3 0.06 -0.30 0.21 -0.04 1.64 1.57 1hnbB1 LEU 85 HG 0.09 -0.10 -0.09 -0.04 1.64 1.50 1hnbB1 LEU 85 HD13 0.10 0.11 -0.03 -0.04 0.93 1.07 1hnbB1 LEU 85 HD23 0.05 0.05 -0.11 -0.04 0.89 0.84 1hnbB1 CYS 86 H 0.04 0.62 -0.02 -0.55 8.50 8.60 1hnbB1 CYS 86 HA 0.18 -0.07 0.61 -0.75 4.58 4.54 1hnbB1 CYS 86 HB2 0.00 0.07 -0.26 -0.04 2.97 2.74 1hnbB1 CYS 86 HB3 0.05 0.01 -0.00 -0.04 2.97 2.99 1hnbB1 GLY 87 H 0.14 0.11 0.07 -0.55 8.43 8.20 1hnbB1 GLY 87 HA2 0.08 0.05 0.56 -0.51 4.01 4.18 1hnbB1 GLY 87 HA3 0.09 0.02 0.13 -0.51 4.01 3.74 1hnbB1 GLU 88 H 0.05 0.04 0.18 -0.55 8.60 8.33 1hnbB1 GLU 88 HA 0.03 0.23 0.71 -0.75 4.29 4.51 1hnbB1 GLU 88 HB2 0.03 -0.11 0.18 -0.04 2.09 2.15 1hnbB1 GLU 88 HB3 0.02 0.02 -0.03 -0.04 1.99 1.96 1hnbB1 GLU 88 HG2 0.02 0.05 -0.05 -0.04 2.34 2.32 1hnbB1 GLU 88 HG3 0.03 0.08 -0.03 -0.04 2.34 2.38 1hnbB1 SER 89 H 0.04 0.03 0.16 -0.55 8.46 8.14 1hnbB1 SER 89 HA 0.03 0.20 0.53 -0.75 4.49 4.49 1hnbB1 SER 89 HB2 0.03 -0.04 0.18 -0.04 3.95 4.08 1hnbB1 SER 89 HB3 0.03 0.15 0.17 -0.04 3.93 4.24 1hnbB1 GLU 90 H 0.03 0.23 0.20 -0.55 8.60 8.51 1hnbB1 GLU 90 HA 0.04 0.13 0.45 -0.75 4.29 4.15 1hnbB1 GLU 90 HB2 0.03 0.09 0.15 -0.04 2.09 2.31 1hnbB1 GLU 90 HB3 0.03 -0.01 0.15 -0.04 1.99 2.12 1hnbB1 GLU 90 HG2 0.02 0.06 0.01 -0.04 2.34 2.39 1hnbB1 GLU 90 HG3 0.03 -0.01 -0.17 -0.04 2.34 2.15 1hnbB1 LYS 91 H 0.03 0.04 -0.24 -0.55 8.42 7.70 1hnbB1 LYS 91 HA 0.04 0.14 0.44 -0.75 4.32 4.18 1hnbB1 LYS 91 HB2 0.03 -0.09 0.10 -0.04 1.87 1.86 1hnbB1 LYS 91 HB3 0.03 0.12 -0.07 -0.04 1.79 1.83 1hnbB1 LYS 91 HG2 0.02 0.06 0.02 -0.04 1.46 1.53 1hnbB1 LYS 91 HG3 0.03 0.06 0.04 -0.04 1.46 1.54 1hnbB1 LYS 91 HD2 0.03 -0.05 -0.07 -0.04 1.69 1.56 1hnbB1 LYS 91 HD3 0.02 -0.05 0.03 -0.04 1.68 1.64 1hnbB1 LYS 91 HE2 0.02 0.01 -0.00 -0.04 2.99 2.97 1hnbB1 LYS 91 HE3 0.02 0.04 0.01 -0.04 2.99 3.01 1hnbB1 GLU 92 H 0.05 0.02 -0.24 -0.55 8.60 7.88 1hnbB1 GLU 92 HA 0.07 0.16 0.49 -0.75 4.29 4.26 1hnbB1 GLU 92 HB2 0.06 0.08 -0.05 -0.04 2.09 2.14 1hnbB1 GLU 92 HB3 0.08 -0.06 0.05 -0.04 1.99 2.02 1hnbB1 GLU 92 HG2 0.06 0.25 0.08 -0.04 2.34 2.69 1hnbB1 GLU 92 HG3 0.05 -0.08 0.09 -0.04 2.34 2.36 1hnbB1 GLN 93 H 0.06 0.64 -0.28 -0.55 8.47 8.34 1hnbB1 GLN 93 HA 0.08 0.04 0.33 -0.75 4.36 4.06 1hnbB1 GLN 93 HB2 0.05 -0.04 0.19 -0.04 2.15 2.31 1hnbB1 GLN 93 HB3 0.05 -0.01 -0.01 -0.04 2.02 2.01 1hnbB1 GLN 93 HG2 0.05 0.11 -0.30 -0.04 2.40 2.22 1hnbB1 GLN 93 HG3 0.04 -0.06 -0.15 -0.04 2.39 2.17 1hnbB1 GLN 93 HE21 0.04 -0.07 -0.00 -0.04 6.97 6.89 1hnbB1 GLN 93 HE22 0.05 0.30 -0.01 -0.04 7.69 7.98 1hnbB1 ILE 94 H 0.06 0.65 -0.03 -0.55 8.25 8.38 1hnbB1 ILE 94 HA 0.06 -0.01 0.29 -0.75 4.18 3.77 1hnbB1 ILE 94 HB 0.05 -0.00 0.14 -0.04 1.89 2.04 1hnbB1 ILE 94 HG12 0.05 -0.05 0.08 -0.04 1.49 1.53 1hnbB1 ILE 94 HG13 0.05 0.00 0.02 -0.04 1.21 1.24 1hnbB1 ILE 94 HG23 0.07 0.07 0.11 -0.04 0.93 1.13 1hnbB1 ILE 94 HD13 0.08 -0.00 -0.15 -0.04 0.88 0.77 1hnbB1 ARG 95 H 0.10 0.37 -0.49 -0.55 8.46 7.89 1hnbB1 ARG 95 HA 0.23 0.02 0.36 -0.75 4.34 4.19 1hnbB1 ARG 95 HB2 0.09 0.23 0.30 -0.04 1.90 2.48 1hnbB1 ARG 95 HB3 0.13 -0.08 0.04 -0.04 1.80 1.85 1hnbB1 ARG 95 HG2 0.11 -0.04 0.06 -0.04 1.67 1.75 1hnbB1 ARG 95 HG3 0.07 -0.02 0.06 -0.04 1.67 1.75 1hnbB1 ARG 95 HD2 0.00 -0.06 0.01 -0.04 3.22 3.13 1hnbB1 ARG 95 HD3 0.01 0.02 0.08 -0.04 3.22 3.28 1hnbB1 GLU 96 H 0.12 0.66 -0.00 -0.55 8.60 8.84 1hnbB1 GLU 96 HA 0.08 -0.07 0.36 -0.75 4.29 3.91 1hnbB1 GLU 96 HB2 0.14 -0.13 0.09 -0.04 2.09 2.14 1hnbB1 GLU 96 HB3 0.14 -0.04 0.15 -0.04 1.99 2.19 1hnbB1 GLU 96 HG2 0.13 0.42 0.29 -0.04 2.34 3.14 1hnbB1 GLU 96 HG3 0.17 -0.01 -0.09 -0.04 2.34 2.38 1hnbB1 ASP 97 H 0.10 0.44 -0.33 -0.55 8.40 8.06 1hnbB1 ASP 97 HA 0.10 -0.01 0.44 -0.75 4.63 4.40 1hnbB1 ASP 97 HB2 0.06 0.13 0.08 -0.04 2.71 2.94 1hnbB1 ASP 97 HB3 0.05 -0.04 0.00 -0.04 2.70 2.67 1hnbB1 ILE 98 H 0.07 0.50 -0.07 -0.55 8.25 8.21 1hnbB1 ILE 98 HA -0.02 0.02 0.38 -0.75 4.18 3.81 1hnbB1 ILE 98 HB 0.06 0.09 0.26 -0.04 1.89 2.26 1hnbB1 ILE 98 HG12 0.07 0.37 0.19 -0.04 1.49 2.09 1hnbB1 ILE 98 HG13 0.08 -0.03 0.04 -0.04 1.21 1.26 1hnbB1 ILE 98 HG23 -0.21 -0.02 -0.08 -0.04 0.93 0.59 1hnbB1 ILE 98 HD13 -0.01 -0.03 0.01 -0.04 0.88 0.82 1hnbB1 LEU 99 H 0.09 0.49 0.02 -0.55 8.37 8.42 1hnbB1 LEU 99 HA -0.13 0.00 0.34 -0.75 4.35 3.81 1hnbB1 LEU 99 HB2 0.11 0.01 0.09 -0.04 1.64 1.82 1hnbB1 LEU 99 HB3 0.26 -0.05 -0.02 -0.04 1.64 1.78 1hnbB1 LEU 99 HG 0.31 0.07 0.08 -0.04 1.64 2.06 1hnbB1 LEU 99 HD13 0.35 0.01 -0.08 -0.04 0.93 1.18 1hnbB1 LEU 99 HD23 0.09 0.00 -0.01 -0.04 0.89 0.93 1hnbB1 GLU 100 H 0.05 0.60 -0.14 -0.55 8.60 8.56 1hnbB1 GLU 100 HA 0.05 -0.07 0.37 -0.75 4.29 3.89 1hnbB1 GLU 100 HB2 -0.00 -0.07 0.14 -0.04 2.09 2.11 1hnbB1 GLU 100 HB3 0.09 0.21 0.23 -0.04 1.99 2.47 1hnbB1 GLU 100 HG2 0.09 0.01 -0.37 -0.04 2.34 2.03 1hnbB1 GLU 100 HG3 0.19 -0.11 -0.02 -0.04 2.34 2.37 1hnbB1 ASN 101 H 0.03 0.59 -0.17 -0.55 8.53 8.44 1hnbB1 ASN 101 HA 0.03 -0.01 0.53 -0.75 4.76 4.55 1hnbB1 ASN 101 HB2 0.01 0.33 0.21 -0.04 2.88 3.38 1hnbB1 ASN 101 HB3 -0.01 -0.02 0.01 -0.04 2.79 2.72 1hnbB1 ASN 101 HD21 0.00 -0.02 0.02 -0.04 7.03 6.99 1hnbB1 ASN 101 HD22 -0.01 0.00 0.03 -0.04 7.74 7.72 1hnbB1 GLN 102 H -0.04 0.53 -0.07 -0.55 8.47 8.34 1hnbB1 GLN 102 HA -0.09 0.04 0.49 -0.75 4.36 4.05 1hnbB1 GLN 102 HB2 -0.17 0.12 0.05 -0.04 2.15 2.10 1hnbB1 GLN 102 HB3 -0.29 -0.00 0.14 -0.04 2.02 1.83 1hnbB1 GLN 102 HG2 -0.36 0.01 -0.06 -0.04 2.40 1.95 1hnbB1 GLN 102 HG3 -0.22 -0.08 -0.12 -0.04 2.39 1.93 1hnbB1 GLN 102 HE21 -0.17 0.02 -0.01 -0.04 6.97 6.77 1hnbB1 GLN 102 HE22 -0.23 -0.02 -0.02 -0.04 7.69 7.37 1hnbB1 PHE 103 H -0.05 0.83 0.10 -0.55 8.34 8.67 1hnbB1 PHE 103 HA 0.04 -0.01 0.38 -0.75 4.62 4.28 1hnbB1 PHE 103 HB2 -0.09 0.13 0.06 -0.04 3.15 3.22 1hnbB1 PHE 103 HB3 -0.08 -0.03 -0.08 -0.04 3.06 2.83 1hnbB1 PHE 103 HD2 -0.21 0.01 -0.11 -0.04 7.28 6.93 1hnbB1 PHE 103 HE2 -0.90 -0.00 -0.03 -0.04 7.38 6.40 1hnbB1 PHE 103 HZ -1.27 0.05 -0.04 -0.04 7.32 6.01 1hnbB1 MET 104 H 0.10 0.37 -0.45 -0.55 8.47 7.94 1hnbB1 MET 104 HA 0.07 -0.03 0.37 -0.75 4.52 4.18 1hnbB1 MET 104 HB2 0.05 0.00 0.15 -0.04 2.15 2.31 1hnbB1 MET 104 HB3 0.03 0.25 0.16 -0.04 2.03 2.43 1hnbB1 MET 104 HG2 0.01 -0.03 0.02 -0.04 2.63 2.60 1hnbB1 MET 104 HG3 0.01 0.04 -0.18 -0.04 2.56 2.38 1hnbB1 MET 104 HE3 0.05 -0.02 0.05 -0.04 2.10 2.13 1hnbB1 ASP 105 H 0.01 0.40 -0.22 -0.55 8.40 8.04 1hnbB1 ASP 105 HA -0.02 -0.01 0.36 -0.75 4.63 4.21 1hnbB1 ASP 105 HB2 -0.04 0.24 0.33 -0.04 2.71 3.20 1hnbB1 ASP 105 HB3 -0.03 -0.06 0.05 -0.04 2.70 2.62 1hnbB1 SER 106 H 0.03 0.56 0.02 -0.55 8.46 8.51 1hnbB1 SER 106 HA 0.05 0.00 0.36 -0.75 4.49 4.15 1hnbB1 SER 106 HB2 0.17 0.07 0.12 -0.04 3.95 4.26 1hnbB1 SER 106 HB3 0.16 -0.03 0.06 -0.04 3.93 4.08 1hnbB1 ARG 107 H 0.08 0.74 -0.22 -0.55 8.46 8.51 1hnbB1 ARG 107 HA 0.07 -0.04 0.40 -0.75 4.34 4.02 1hnbB1 ARG 107 HB2 0.11 0.02 0.11 -0.04 1.90 2.10 1hnbB1 ARG 107 HB3 0.07 0.14 0.15 -0.04 1.80 2.13 1hnbB1 ARG 107 HG2 0.15 -0.03 0.00 -0.04 1.67 1.75 1hnbB1 ARG 107 HG3 0.18 -0.03 0.07 -0.04 1.67 1.85 1hnbB1 ARG 107 HD2 0.10 0.02 0.02 -0.04 3.22 3.32 1hnbB1 ARG 107 HD3 0.18 -0.06 0.03 -0.04 3.22 3.33 1hnbB1 MET 108 H -0.01 0.57 -0.27 -0.55 8.47 8.21 1hnbB1 MET 108 HA -0.12 -0.02 0.59 -0.75 4.52 4.22 1hnbB1 MET 108 HB2 -0.05 0.24 0.24 -0.04 2.15 2.55 1hnbB1 MET 108 HB3 -0.08 -0.08 0.05 -0.04 2.03 1.88 1hnbB1 MET 108 HG2 -0.02 0.22 0.04 -0.04 2.63 2.83 1hnbB1 MET 108 HG3 -0.04 -0.06 -0.01 -0.04 2.56 2.41 1hnbB1 MET 108 HE3 -0.04 -0.03 -0.11 -0.04 2.10 1.88 1hnbB1 GLN 109 H -0.06 0.42 -0.10 -0.55 8.47 8.18 1hnbB1 GLN 109 HA -0.12 0.02 0.40 -0.75 4.36 3.91 1hnbB1 GLN 109 HB2 -0.02 -0.00 0.08 -0.04 2.15 2.16 1hnbB1 GLN 109 HB3 -0.03 0.16 0.22 -0.04 2.02 2.34 1hnbB1 GLN 109 HG2 -0.18 -0.01 -0.20 -0.04 2.40 1.96 1hnbB1 GLN 109 HG3 -0.03 -0.03 0.00 -0.04 2.39 2.30 1hnbB1 GLN 109 HE21 0.17 0.05 -0.02 -0.04 6.97 7.12 1hnbB1 GLN 109 HE22 0.19 -0.03 -0.05 -0.04 7.69 7.77 1hnbB1 LEU 110 H -0.17 0.50 -0.02 -0.55 8.37 8.13 1hnbB1 LEU 110 HA -0.74 0.05 0.39 -0.75 4.35 3.30 1hnbB1 LEU 110 HB2 -0.11 0.12 0.14 -0.04 1.64 1.75 1hnbB1 LEU 110 HB3 -0.14 -0.01 0.03 -0.04 1.64 1.49 1hnbB1 LEU 110 HG -0.35 0.00 -0.01 -0.04 1.64 1.24 1hnbB1 LEU 110 HD13 0.10 0.00 -0.11 -0.04 0.93 0.87 1hnbB1 LEU 110 HD23 -0.46 -0.01 -0.07 -0.04 0.89 0.32 1hnbB1 ALA 111 H -0.18 0.38 -0.08 -0.55 8.40 7.97 1hnbB1 ALA 111 HA -0.15 0.01 0.37 -0.75 4.34 3.81 1hnbB1 ALA 111 HB3 -0.54 0.03 0.12 -0.04 1.41 0.97 1hnbB1 LYS 112 H -0.24 0.46 -0.40 -0.55 8.42 7.68 1hnbB1 LYS 112 HA -0.21 -0.03 0.25 -0.75 4.32 3.58 1hnbB1 LYS 112 HB2 -0.17 0.12 0.15 -0.04 1.87 1.93 1hnbB1 LYS 112 HB3 -0.15 0.16 0.08 -0.04 1.79 1.84 1hnbB1 LYS 112 HG2 -0.08 -0.03 -0.09 -0.04 1.46 1.22 1hnbB1 LYS 112 HG3 -0.10 -0.06 0.07 -0.04 1.46 1.33 1hnbB1 LYS 112 HD2 -0.09 -0.01 -0.01 -0.04 1.69 1.55 1hnbB1 LYS 112 HD3 -0.08 0.02 -0.02 -0.04 1.68 1.55 1hnbB1 LYS 112 HE2 -0.05 -0.02 -0.02 -0.04 2.99 2.87 1hnbB1 LYS 112 HE3 -0.06 -0.02 0.00 -0.04 2.99 2.87 1hnbB1 LEU 113 H -0.21 0.49 -0.46 -0.55 8.37 7.64 1hnbB1 LEU 113 HA -0.03 0.12 0.92 -0.75 4.35 4.61 1hnbB1 LEU 113 HB2 0.01 -0.10 0.07 -0.04 1.64 1.58 1hnbB1 LEU 113 HB3 -0.11 -0.00 0.01 -0.04 1.64 1.50 1hnbB1 LEU 113 HG -0.40 0.44 0.21 -0.04 1.64 1.85 1hnbB1 LEU 113 HD13 -0.17 -0.03 -0.13 -0.04 0.93 0.56 1hnbB1 LEU 113 HD23 -0.43 -0.02 -0.04 -0.04 0.89 0.36 1hnbB1 CYS 114 H -0.20 0.35 0.07 -0.55 8.50 8.18 1hnbB1 CYS 114 HA -0.40 0.06 0.50 -0.75 4.58 3.98 1hnbB1 CYS 114 HB2 -0.16 0.02 0.13 -0.04 2.97 2.91 1hnbB1 CYS 114 HB3 -0.30 -0.00 0.00 -0.04 2.97 2.63 1hnbB1 TYR 115 H 0.17 0.55 -0.09 -0.55 8.29 8.37 1hnbB1 TYR 115 HA -0.12 0.04 0.45 -0.75 4.56 4.18 1hnbB1 TYR 115 HB2 -0.15 0.09 -0.06 -0.04 3.06 2.90 1hnbB1 TYR 115 HB3 -0.13 -0.05 0.04 -0.04 2.98 2.80 1hnbB1 TYR 115 HD2 -0.21 0.16 0.07 -0.04 7.15 7.12 1hnbB1 TYR 115 HE2 -0.38 -0.03 0.03 -0.04 6.85 6.42 1hnbB1 ASP 116 H 0.03 0.08 -0.89 -0.55 8.40 7.07 1hnbB1 ASP 116 HA 0.03 0.12 0.61 -0.75 4.63 4.63 1hnbB1 ASP 116 HB2 0.01 0.36 0.31 -0.04 2.71 3.34 1hnbB1 ASP 116 HB3 0.06 0.04 0.08 -0.04 2.70 2.84 1hnbB1 PRO 117 HA 0.05 0.12 0.35 -0.51 4.44 4.44 1hnbB1 PRO 117 HB2 0.03 0.01 0.02 -0.04 2.28 2.30 1hnbB1 PRO 117 HB3 0.03 0.05 0.13 -0.04 2.02 2.19 1hnbB1 PRO 117 HG2 0.02 -0.04 0.07 -0.04 2.03 2.04 1hnbB1 PRO 117 HG3 0.02 0.05 0.09 -0.04 2.03 2.14 1hnbB1 PRO 117 HD2 0.02 0.08 0.24 -0.04 3.68 3.98 1hnbB1 PRO 117 HD3 0.02 0.21 0.24 -0.04 3.65 4.08 1hnbB1 ASP 118 H 0.05 0.13 -0.35 -0.55 8.40 7.68 1hnbB1 ASP 118 HA 0.05 0.24 0.91 -0.75 4.63 5.08 1hnbB1 ASP 118 HB2 0.02 0.03 0.08 -0.04 2.71 2.80 1hnbB1 ASP 118 HB3 0.02 -0.03 0.14 -0.04 2.70 2.79 1hnbB1 PHE 119 H 0.21 0.48 -0.29 -0.55 8.34 8.18 1hnbB1 PHE 119 HA 0.02 0.05 0.45 -0.75 4.62 4.38 1hnbB1 PHE 119 HB2 0.01 0.36 0.21 -0.04 3.15 3.70 1hnbB1 PHE 119 HB3 0.05 -0.02 0.15 -0.04 3.06 3.20 1hnbB1 PHE 119 HD2 0.06 -0.00 -0.06 -0.04 7.28 7.23 1hnbB1 PHE 119 HE2 0.31 0.01 -0.03 -0.04 7.38 7.63 1hnbB1 PHE 119 HZ 0.42 0.03 -0.01 -0.04 7.32 7.71 1hnbB1 GLU 120 H 0.06 0.19 -0.14 -0.55 8.60 8.16 1hnbB1 GLU 120 HA -0.44 0.08 0.36 -0.75 4.29 3.54 1hnbB1 GLU 120 HB2 -0.00 0.01 0.03 -0.04 2.09 2.08 1hnbB1 GLU 120 HB3 -0.05 0.02 0.13 -0.04 1.99 2.06 1hnbB1 GLU 120 HG2 0.20 -0.04 0.07 -0.04 2.34 2.54 1hnbB1 GLU 120 HG3 0.08 0.03 0.06 -0.04 2.34 2.47 1hnbB1 LYS 121 H -0.07 0.38 -0.81 -0.55 8.42 7.36 1hnbB1 LYS 121 HA -0.05 0.19 0.93 -0.75 4.32 4.64 1hnbB1 LYS 121 HB2 -0.01 0.08 0.05 -0.04 1.87 1.94 1hnbB1 LYS 121 HB3 -0.01 -0.02 0.07 -0.04 1.79 1.78 1hnbB1 LYS 121 HG2 -0.02 0.07 -0.27 -0.04 1.46 1.20 1hnbB1 LYS 121 HG3 -0.00 -0.09 -0.12 -0.04 1.46 1.20 1hnbB1 LYS 121 HD2 0.00 -0.00 -0.03 -0.04 1.69 1.62 1hnbB1 LYS 121 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.62 1hnbB1 LYS 121 HE2 -0.00 0.00 0.01 -0.04 2.99 2.96 1hnbB1 LYS 121 HE3 -0.00 0.02 -0.01 -0.04 2.99 2.96 1hnbB1 LEU 122 H -0.05 0.36 0.22 -0.55 8.37 8.36 1hnbB1 LEU 122 HA 0.01 0.09 0.69 -0.75 4.35 4.38 1hnbB1 LEU 122 HB2 0.03 0.07 0.15 -0.04 1.64 1.86 1hnbB1 LEU 122 HB3 0.02 -0.05 0.02 -0.04 1.64 1.60 1hnbB1 LEU 122 HG 0.01 -0.02 0.03 -0.04 1.64 1.61 1hnbB1 LEU 122 HD13 0.01 0.04 -0.09 -0.04 0.93 0.85 1hnbB1 LEU 122 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.81 1hnbB1 LYS 123 H -0.14 0.54 0.07 -0.55 8.42 8.33 1hnbB1 LYS 123 HA 0.25 -0.03 0.33 -0.75 4.32 4.12 1hnbB1 LYS 123 HB2 -0.52 0.16 0.12 -0.04 1.87 1.60 1hnbB1 LYS 123 HB3 -0.15 0.06 0.02 -0.04 1.79 1.68 1hnbB1 LYS 123 HG2 0.08 -0.05 -0.20 -0.04 1.46 1.24 1hnbB1 LYS 123 HG3 0.29 -0.02 0.00 -0.04 1.46 1.69 1hnbB1 LYS 123 HD2 -0.25 -0.00 -0.01 -0.04 1.69 1.38 1hnbB1 LYS 123 HD3 -0.12 0.02 -0.02 -0.04 1.68 1.52 1hnbB1 LYS 123 HE2 -0.06 -0.01 0.00 -0.04 2.99 2.89 1hnbB1 LYS 123 HE3 -0.13 -0.03 -0.03 -0.04 2.99 2.76 1hnbB1 PRO 124 HA 0.07 0.03 0.33 -0.51 4.44 4.36 1hnbB1 PRO 124 HB2 0.02 0.01 -0.01 -0.04 2.28 2.26 1hnbB1 PRO 124 HB3 0.01 0.02 0.07 -0.04 2.02 2.08 1hnbB1 PRO 124 HG2 0.02 0.06 -0.08 -0.04 2.03 1.99 1hnbB1 PRO 124 HG3 -0.01 0.06 -0.00 -0.04 2.03 2.04 1hnbB1 PRO 124 HD2 -0.02 0.04 -0.76 -0.04 3.68 2.90 1hnbB1 PRO 124 HD3 -0.03 0.14 -0.05 -0.04 3.65 3.66 1hnbB1 GLU 125 H 0.07 0.51 -0.37 -0.55 8.60 8.27 1hnbB1 GLU 125 HA 0.05 0.04 0.51 -0.75 4.29 4.14 1hnbB1 GLU 125 HB2 0.07 0.29 0.24 -0.04 2.09 2.65 1hnbB1 GLU 125 HB3 0.06 -0.05 -0.01 -0.04 1.99 1.95 1hnbB1 GLU 125 HG2 0.03 0.01 0.03 -0.04 2.34 2.36 1hnbB1 GLU 125 HG3 0.03 0.00 0.06 -0.04 2.34 2.39 1hnbB1 TYR 126 H 0.21 0.40 0.02 -0.55 8.29 8.37 1hnbB1 TYR 126 HA 0.01 0.01 0.27 -0.75 4.56 4.10 1hnbB1 TYR 126 HB2 -0.05 0.01 0.05 -0.04 3.06 3.02 1hnbB1 TYR 126 HB3 0.01 0.11 0.04 -0.04 2.98 3.10 1hnbB1 TYR 126 HD2 -0.47 0.02 -0.08 -0.04 7.15 6.58 1hnbB1 TYR 126 HE2 -0.16 -0.01 -0.05 -0.04 6.85 6.59 1hnbB1 LEU 127 H 0.25 0.44 -0.37 -0.55 8.37 8.14 1hnbB1 LEU 127 HA 0.16 -0.00 0.36 -0.75 4.35 4.11 1hnbB1 LEU 127 HB2 0.11 0.15 0.13 -0.04 1.64 1.98 1hnbB1 LEU 127 HB3 0.07 -0.03 -0.00 -0.04 1.64 1.64 1hnbB1 LEU 127 HG 0.34 0.15 -0.04 -0.04 1.64 2.04 1hnbB1 LEU 127 HD13 -0.00 -0.03 -0.08 -0.04 0.93 0.78 1hnbB1 LEU 127 HD23 0.02 -0.01 -0.03 -0.04 0.89 0.83 1hnbB1 GLN 128 H 0.05 0.51 -0.09 -0.55 8.47 8.39 1hnbB1 GLN 128 HA 0.02 -0.01 0.36 -0.75 4.36 3.97 1hnbB1 GLN 128 HB2 0.02 0.05 0.20 -0.04 2.15 2.38 1hnbB1 GLN 128 HB3 0.02 0.10 0.17 -0.04 2.02 2.27 1hnbB1 GLN 128 HG2 0.01 -0.03 -0.01 -0.04 2.40 2.33 1hnbB1 GLN 128 HG3 0.01 -0.04 0.12 -0.04 2.39 2.44 1hnbB1 GLN 128 HE21 0.01 -0.02 0.01 -0.04 6.97 6.93 1hnbB1 GLN 128 HE22 0.01 -0.02 0.03 -0.04 7.69 7.67 1hnbB1 ALA 129 H -0.02 0.40 -0.48 -0.55 8.40 7.75 1hnbB1 ALA 129 HA -0.02 0.10 0.87 -0.75 4.34 4.53 1hnbB1 ALA 129 HB3 0.00 -0.02 0.05 -0.04 1.41 1.40 1hnbB1 LEU 130 H -0.10 0.55 -0.19 -0.55 8.37 8.09 1hnbB1 LEU 130 HA -0.29 -0.00 0.63 -0.75 4.35 3.93 1hnbB1 LEU 130 HB2 -0.10 0.33 0.30 -0.04 1.64 2.13 1hnbB1 LEU 130 HB3 -0.02 -0.07 0.02 -0.04 1.64 1.52 1hnbB1 LEU 130 HG -1.03 0.08 -0.05 -0.04 1.64 0.60 1hnbB1 LEU 130 HD13 0.17 -0.02 -0.02 -0.04 0.93 1.03 1hnbB1 LEU 130 HD23 -0.15 -0.04 0.01 -0.04 0.89 0.67 1hnbB1 PRO 131 HA 0.20 0.03 0.27 -0.51 4.44 4.43 1hnbB1 PRO 131 HB2 0.08 0.04 -0.00 -0.04 2.28 2.36 1hnbB1 PRO 131 HB3 0.23 0.03 0.04 -0.04 2.02 2.27 1hnbB1 PRO 131 HG2 0.06 0.07 0.06 -0.04 2.03 2.18 1hnbB1 PRO 131 HG3 0.13 0.05 0.07 -0.04 2.03 2.23 1hnbB1 PRO 131 HD2 0.01 0.22 -0.05 -0.04 3.68 3.82 1hnbB1 PRO 131 HD3 0.01 0.29 0.24 -0.04 3.65 4.15 1hnbB1 GLU 132 H -0.02 0.19 -0.51 -0.55 8.60 7.71 1hnbB1 GLU 132 HA -0.03 0.05 0.35 -0.75 4.29 3.90 1hnbB1 GLU 132 HB2 -0.06 0.04 0.10 -0.04 2.09 2.13 1hnbB1 GLU 132 HB3 -0.06 -0.01 0.02 -0.04 1.99 1.89 1hnbB1 GLU 132 HG2 -0.02 -0.01 0.02 -0.04 2.34 2.30 1hnbB1 GLU 132 HG3 -0.02 0.04 0.03 -0.04 2.34 2.36 1hnbB1 MET 133 H -0.10 0.33 -0.07 -0.55 8.47 8.08 1hnbB1 MET 133 HA -0.27 -0.02 0.35 -0.75 4.52 3.83 1hnbB1 MET 133 HB2 -0.09 0.03 0.17 -0.04 2.15 2.22 1hnbB1 MET 133 HB3 -0.08 0.17 0.25 -0.04 2.03 2.34 1hnbB1 MET 133 HG2 0.07 -0.01 -0.18 -0.04 2.63 2.46 1hnbB1 MET 133 HG3 -0.18 -0.06 0.01 -0.04 2.56 2.29 1hnbB1 MET 133 HE3 0.19 -0.00 -0.05 -0.04 2.10 2.20 1hnbB1 LEU 134 H -0.11 0.74 -0.06 -0.55 8.37 8.40 1hnbB1 LEU 134 HA -0.01 -0.05 0.26 -0.75 4.35 3.79 1hnbB1 LEU 134 HB2 -0.14 0.05 -0.08 -0.04 1.64 1.43 1hnbB1 LEU 134 HB3 -0.48 -0.03 -0.07 -0.04 1.64 1.02 1hnbB1 LEU 134 HG 0.03 -0.01 -0.04 -0.04 1.64 1.58 1hnbB1 LEU 134 HD13 0.14 0.00 -0.29 -0.04 0.93 0.74 1hnbB1 LEU 134 HD23 0.11 -0.02 -0.07 -0.04 0.89 0.87 1hnbB1 LYS 135 H -0.28 0.65 -0.40 -0.55 8.42 7.83 1hnbB1 LYS 135 HA -0.58 -0.00 0.57 -0.75 4.32 3.55 1hnbB1 LYS 135 HB2 0.06 0.05 0.10 -0.04 1.87 2.04 1hnbB1 LYS 135 HB3 -0.06 0.10 0.16 -0.04 1.79 1.94 1hnbB1 LYS 135 HG2 0.00 -0.06 -0.16 -0.04 1.46 1.20 1hnbB1 LYS 135 HG3 0.15 -0.04 0.04 -0.04 1.46 1.56 1hnbB1 LYS 135 HD2 0.14 0.01 -0.02 -0.04 1.69 1.77 1hnbB1 LYS 135 HD3 0.04 -0.00 -0.03 -0.04 1.68 1.64 1hnbB1 LYS 135 HE2 0.04 -0.02 -0.04 -0.04 2.99 2.94 1hnbB1 LYS 135 HE3 0.10 -0.00 -0.01 -0.04 2.99 3.03 1hnbB1 LEU 136 H -0.23 0.64 0.06 -0.55 8.37 8.29 1hnbB1 LEU 136 HA -0.13 -0.01 0.36 -0.75 4.35 3.82 1hnbB1 LEU 136 HB2 -0.50 0.17 0.21 -0.04 1.64 1.48 1hnbB1 LEU 136 HB3 -0.35 -0.08 0.04 -0.04 1.64 1.21 1hnbB1 LEU 136 HG -0.18 0.33 0.08 -0.04 1.64 1.83 1hnbB1 LEU 136 HD13 -0.23 -0.04 -0.07 -0.04 0.93 0.55 1hnbB1 LEU 136 HD23 -0.13 -0.03 0.00 -0.04 0.89 0.70 1hnbB1 TYR 137 H -0.28 0.42 -0.28 -0.55 8.29 7.60 1hnbB1 TYR 137 HA 0.12 0.02 0.33 -0.75 4.56 4.27 1hnbB1 TYR 137 HB2 -0.02 0.13 0.07 -0.04 3.06 3.20 1hnbB1 TYR 137 HB3 0.26 -0.02 -0.06 -0.04 2.98 3.12 1hnbB1 TYR 137 HD2 -0.07 0.02 -0.09 -0.04 7.15 6.97 1hnbB1 TYR 137 HE2 -0.63 -0.04 -0.09 -0.04 6.85 6.05 1hnbB1 SER 138 H -0.04 0.44 -0.08 -0.55 8.46 8.24 1hnbB1 SER 138 HA 0.03 -0.03 0.30 -0.75 4.49 4.04 1hnbB1 SER 138 HB2 0.09 -0.11 0.11 -0.04 3.95 4.00 1hnbB1 SER 138 HB3 -0.04 0.00 0.17 -0.04 3.93 4.02 1hnbB1 GLN 139 H 0.03 0.59 -0.43 -0.55 8.47 8.12 1hnbB1 GLN 139 HA 0.05 0.01 0.56 -0.75 4.36 4.22 1hnbB1 GLN 139 HB2 0.03 0.18 0.10 -0.04 2.15 2.43 1hnbB1 GLN 139 HB3 0.06 -0.07 0.02 -0.04 2.02 1.99 1hnbB1 GLN 139 HG2 0.04 -0.06 0.02 -0.04 2.40 2.35 1hnbB1 GLN 139 HG3 0.02 0.11 -0.04 -0.04 2.39 2.44 1hnbB1 GLN 139 HE21 0.01 -0.03 -0.03 -0.04 6.97 6.88 1hnbB1 GLN 139 HE22 0.02 -0.02 -0.01 -0.04 7.69 7.64 1hnbB1 PHE 140 H 0.23 0.45 -0.21 -0.55 8.34 8.26 1hnbB1 PHE 140 HA 0.04 0.06 0.58 -0.75 4.62 4.55 1hnbB1 PHE 140 HB2 0.05 0.11 0.13 -0.04 3.15 3.40 1hnbB1 PHE 140 HB3 0.24 -0.02 0.13 -0.04 3.06 3.37 1hnbB1 PHE 140 HD2 0.16 -0.01 0.03 -0.04 7.28 7.42 1hnbB1 PHE 140 HE2 0.07 -0.05 0.02 -0.04 7.38 7.38 1hnbB1 PHE 140 HZ 0.05 -0.04 0.04 -0.04 7.32 7.33 1hnbB1 LEU 141 H 0.02 0.11 -0.70 -0.55 8.37 7.25 1hnbB1 LEU 141 HA -0.21 0.13 0.67 -0.75 4.35 4.19 1hnbB1 LEU 141 HB2 -0.42 -0.01 -0.29 -0.04 1.64 0.87 1hnbB1 LEU 141 HB3 -0.18 -0.01 -0.03 -0.04 1.64 1.38 1hnbB1 LEU 141 HG -0.26 0.22 -0.34 -0.04 1.64 1.22 1hnbB1 LEU 141 HD13 -0.56 -0.06 -0.40 -0.04 0.93 -0.14 1hnbB1 LEU 141 HD23 -0.68 -0.02 -0.21 -0.04 0.89 -0.06 1hnbB1 GLY 142 H -0.03 0.46 0.13 -0.55 8.43 8.43 1hnbB1 GLY 142 HA2 -0.01 0.05 0.40 -0.51 4.01 3.93 1hnbB1 GLY 142 HA3 -0.03 -0.02 0.44 -0.51 4.01 3.89 1hnbB1 LYS 143 H -0.04 0.10 0.22 -0.55 8.42 8.14 1hnbB1 LYS 143 HA -0.05 0.17 0.66 -0.75 4.32 4.34 1hnbB1 LYS 143 HB2 -0.04 -0.00 0.11 -0.04 1.87 1.90 1hnbB1 LYS 143 HB3 -0.03 -0.02 0.05 -0.04 1.79 1.75 1hnbB1 LYS 143 HG2 -0.03 0.05 0.01 -0.04 1.46 1.45 1hnbB1 LYS 143 HG3 -0.02 -0.02 -0.00 -0.04 1.46 1.37 1hnbB1 LYS 143 HD2 -0.02 -0.09 0.10 -0.04 1.69 1.64 1hnbB1 LYS 143 HD3 -0.02 0.01 0.03 -0.04 1.68 1.66 1hnbB1 LYS 143 HE2 -0.01 -0.00 0.01 -0.04 2.99 2.94 1hnbB1 LYS 143 HE3 -0.01 -0.00 0.00 -0.04 2.99 2.94 1hnbB1 GLN 144 H -0.09 0.54 -0.18 -0.55 8.47 8.20 1hnbB1 GLN 144 HA -0.06 0.03 0.51 -0.75 4.36 4.08 1hnbB1 GLN 144 HB2 -0.13 0.01 -0.04 -0.04 2.15 1.95 1hnbB1 GLN 144 HB3 -0.04 0.10 0.04 -0.04 2.02 2.08 1hnbB1 GLN 144 HG2 -0.04 -0.10 0.00 -0.04 2.40 2.22 1hnbB1 GLN 144 HG3 -0.07 -0.06 0.05 -0.04 2.39 2.28 1hnbB1 GLN 144 HE21 -0.13 0.15 -0.02 -0.04 6.97 6.93 1hnbB1 GLN 144 HE22 -0.04 0.13 -0.08 -0.04 7.69 7.66 1hnbB1 PRO 145 HA -0.35 0.11 0.53 -0.51 4.44 4.22 1hnbB1 PRO 145 HB2 -0.91 -0.03 -0.03 -0.04 2.28 1.27 1hnbB1 PRO 145 HB3 -0.31 0.03 0.10 -0.04 2.02 1.80 1hnbB1 PRO 145 HG2 -0.04 0.04 0.28 -0.04 2.03 2.28 1hnbB1 PRO 145 HG3 -0.04 -0.02 0.13 -0.04 2.03 2.05 1hnbB1 PRO 145 HD2 -0.03 0.09 0.27 -0.04 3.68 3.97 1hnbB1 PRO 145 HD3 -0.09 0.16 0.20 -0.04 3.65 3.88 1hnbB1 TRP 146 H 0.02 0.46 0.05 -0.55 7.97 7.95 1hnbB1 TRP 146 HA 0.23 0.19 0.77 -0.75 4.62 5.07 1hnbB1 TRP 146 HB2 0.08 -0.11 -0.25 -0.04 3.23 2.91 1hnbB1 TRP 146 HB3 0.17 -0.12 -0.07 -0.04 3.23 3.17 1hnbB1 TRP 146 HD1 0.04 -0.06 -0.38 -0.04 7.22 6.79 1hnbB1 TRP 146 HE1 0.01 0.06 -0.17 -0.04 10.20 10.06 1hnbB1 TRP 146 HE3 0.40 -0.09 0.01 -0.04 7.59 7.87 1hnbB1 TRP 146 HZ2 -0.09 0.04 -0.11 -0.04 7.44 7.24 1hnbB1 TRP 146 HZ3 -0.38 0.01 -0.07 -0.04 7.13 6.66 1hnbB1 TRP 146 HH2 -0.25 0.09 -0.23 -0.04 7.19 6.76 1hnbB1 PHE 147 H 0.57 0.11 0.06 -0.55 8.34 8.53 1hnbB1 PHE 147 HA 0.04 0.24 0.28 -0.75 4.62 4.43 1hnbB1 PHE 147 HB2 0.13 -0.19 0.04 -0.04 3.15 3.09 1hnbB1 PHE 147 HB3 0.13 0.04 -0.03 -0.04 3.06 3.16 1hnbB1 PHE 147 HD2 0.11 0.01 -0.01 -0.04 7.28 7.35 1hnbB1 PHE 147 HE2 -0.63 0.03 -0.10 -0.04 7.38 6.64 1hnbB1 PHE 147 HZ -0.31 0.00 -0.10 -0.04 7.32 6.87 1hnbB1 LEU 148 H 0.31 -0.02 -0.26 -0.55 8.37 7.86 1hnbB1 LEU 148 HA 0.12 0.11 0.48 -0.75 4.35 4.31 1hnbB1 LEU 148 HB2 0.16 0.09 0.01 -0.04 1.64 1.86 1hnbB1 LEU 148 HB3 0.12 -0.03 -0.06 -0.04 1.64 1.62 1hnbB1 LEU 148 HG 0.12 -0.03 -0.07 -0.04 1.64 1.61 1hnbB1 LEU 148 HD13 0.11 -0.01 0.08 -0.04 0.93 1.07 1hnbB1 LEU 148 HD23 0.13 -0.01 -0.09 -0.04 0.89 0.87 1hnbB1 GLY 149 H 0.23 0.22 -0.41 -0.55 8.43 7.92 1hnbB1 GLY 149 HA2 0.06 0.13 0.27 -0.51 4.01 3.96 1hnbB1 GLY 149 HA3 0.09 0.06 0.81 -0.51 4.01 4.46 1hnbB1 ASP 150 H 0.13 0.16 0.01 -0.55 8.40 8.15 1hnbB1 ASP 150 HA 0.29 0.23 0.90 -0.75 4.63 5.28 1hnbB1 ASP 150 HB2 0.12 0.04 0.20 -0.04 2.71 3.04 1hnbB1 ASP 150 HB3 0.09 0.05 -0.01 -0.04 2.70 2.80 1hnbB1 LYS 151 H 0.23 0.11 -0.28 -0.55 8.42 7.92 1hnbB1 LYS 151 HA 0.01 0.22 0.74 -0.75 4.32 4.54 1hnbB1 LYS 151 HB2 0.06 -0.14 -0.10 -0.04 1.87 1.65 1hnbB1 LYS 151 HB3 0.01 0.15 -0.15 -0.04 1.79 1.76 1hnbB1 LYS 151 HG2 0.04 0.11 0.01 -0.04 1.46 1.59 1hnbB1 LYS 151 HG3 0.07 -0.06 -0.40 -0.04 1.46 1.03 1hnbB1 LYS 151 HD2 0.04 0.01 -0.01 -0.04 1.69 1.69 1hnbB1 LYS 151 HD3 0.05 -0.14 -0.04 -0.04 1.68 1.50 1hnbB1 LYS 151 HE2 0.04 -0.04 -0.05 -0.04 2.99 2.89 1hnbB1 LYS 151 HE3 0.03 0.08 0.04 -0.04 2.99 3.10 1hnbB1 ILE 152 H -0.41 0.24 0.05 -0.55 8.25 7.58 1hnbB1 ILE 152 HA -0.85 -0.02 0.63 -0.75 4.18 3.19 1hnbB1 ILE 152 HB -2.17 0.05 0.02 -0.04 1.89 -0.26 1hnbB1 ILE 152 HG12 -0.32 0.01 -0.25 -0.04 1.49 0.89 1hnbB1 ILE 152 HG13 -0.85 -0.10 0.01 -0.04 1.21 0.23 1hnbB1 ILE 152 HG23 -0.31 0.02 0.06 -0.04 0.93 0.66 1hnbB1 ILE 152 HD13 -1.20 0.02 -0.08 -0.04 0.88 -0.42 1hnbB1 THR 153 H -0.04 0.03 0.16 -0.55 8.28 7.88 1hnbB1 THR 153 HA 0.12 0.31 0.61 -0.75 4.39 4.67 1hnbB1 THR 153 HB 0.29 0.20 -0.03 -0.04 4.32 4.74 1hnbB1 THR 153 HG23 0.08 0.04 -0.56 -0.04 1.22 0.74 1hnbB1 PHE 154 H 0.51 0.53 0.19 -0.55 8.34 9.02 1hnbB1 PHE 154 HA -0.12 0.09 0.27 -0.75 4.62 4.11 1hnbB1 PHE 154 HB2 -0.12 -0.03 0.02 -0.04 3.15 2.98 1hnbB1 PHE 154 HB3 -0.15 0.15 0.10 -0.04 3.06 3.13 1hnbB1 PHE 154 HD2 -0.02 0.02 0.03 -0.04 7.28 7.27 1hnbB1 PHE 154 HE2 0.01 -0.01 -0.00 -0.04 7.38 7.34 1hnbB1 PHE 154 HZ 0.02 0.05 -0.05 -0.04 7.32 7.31 1hnbB1 VAL 155 H -0.46 0.12 -0.34 -0.55 8.24 7.01 1hnbB1 VAL 155 HA -0.58 0.08 0.36 -0.75 4.13 3.23 1hnbB1 VAL 155 HB -0.12 -0.05 0.06 -0.04 2.12 1.96 1hnbB1 VAL 155 HG13 -0.12 0.02 -0.16 -0.04 0.97 0.66 1hnbB1 VAL 155 HG23 -0.49 0.01 0.07 -0.04 0.95 0.50 1hnbB1 ASP 156 H 0.06 0.21 -0.12 -0.55 8.40 8.00 1hnbB1 ASP 156 HA 0.25 0.05 0.31 -0.75 4.63 4.48 1hnbB1 ASP 156 HB2 -0.04 0.15 0.09 -0.04 2.71 2.87 1hnbB1 ASP 156 HB3 0.51 0.11 0.06 -0.04 2.70 3.34 1hnbB1 PHE 157 H 0.32 0.25 -0.51 -0.55 8.34 7.84 1hnbB1 PHE 157 HA -0.37 0.12 0.48 -0.75 4.62 4.10 1hnbB1 PHE 157 HB2 -0.04 0.12 0.14 -0.04 3.15 3.34 1hnbB1 PHE 157 HB3 -0.03 -0.02 -0.00 -0.04 3.06 2.97 1hnbB1 PHE 157 HD2 0.04 0.05 -0.13 -0.04 7.28 7.19 1hnbB1 PHE 157 HE2 -0.19 0.04 -0.31 -0.04 7.38 6.88 1hnbB1 PHE 157 HZ -0.87 0.07 -0.13 -0.04 7.32 6.34 1hnbB1 ILE 158 H -0.06 0.63 0.09 -0.55 8.25 8.37 1hnbB1 ILE 158 HA -0.08 -0.01 0.46 -0.75 4.18 3.80 1hnbB1 ILE 158 HB -0.10 0.02 0.11 -0.04 1.89 1.88 1hnbB1 ILE 158 HG12 -0.11 -0.00 -0.03 -0.04 1.49 1.31 1hnbB1 ILE 158 HG13 -0.03 -0.04 0.08 -0.04 1.21 1.17 1hnbB1 ILE 158 HG23 -0.40 0.05 0.07 -0.04 0.93 0.62 1hnbB1 ILE 158 HD13 0.03 -0.00 0.01 -0.04 0.88 0.87 1hnbB1 ALA 159 H -0.51 0.65 -0.16 -0.55 8.40 7.84 1hnbB1 ALA 159 HA -1.75 -0.01 0.31 -0.75 4.34 2.14 1hnbB1 ALA 159 HB3 -1.00 0.01 -0.02 -0.04 1.41 0.37 1hnbB1 TYR 160 H -0.17 0.24 -0.56 -0.55 8.29 7.25 1hnbB1 TYR 160 HA -0.03 0.07 0.54 -0.75 4.56 4.38 1hnbB1 TYR 160 HB2 -0.74 0.09 0.13 -0.04 3.06 2.49 1hnbB1 TYR 160 HB3 -0.68 0.13 0.22 -0.04 2.98 2.61 1hnbB1 TYR 160 HD2 -0.16 -0.01 -0.05 -0.04 7.15 6.89 1hnbB1 TYR 160 HE2 0.19 0.03 -0.06 -0.04 6.85 6.97 1hnbB1 ASP 161 H -0.05 0.43 -0.05 -0.55 8.40 8.18 1hnbB1 ASP 161 HA -0.10 0.07 0.29 -0.75 4.63 4.14 1hnbB1 ASP 161 HB2 0.12 -0.01 0.07 -0.04 2.71 2.85 1hnbB1 ASP 161 HB3 0.01 0.07 0.13 -0.04 2.70 2.87 1hnbB1 VAL 162 H -0.14 0.37 -0.24 -0.55 8.24 7.68 1hnbB1 VAL 162 HA 0.04 0.03 0.42 -0.75 4.13 3.86 1hnbB1 VAL 162 HB -0.07 0.06 0.10 -0.04 2.12 2.17 1hnbB1 VAL 162 HG13 0.17 -0.01 -0.15 -0.04 0.97 0.94 1hnbB1 VAL 162 HG23 0.06 0.04 0.04 -0.04 0.95 1.06 1hnbB1 LEU 163 H -0.12 0.52 -0.10 -0.55 8.37 8.12 1hnbB1 LEU 163 HA 0.04 -0.04 0.31 -0.75 4.35 3.91 1hnbB1 LEU 163 HB2 -0.02 0.12 0.16 -0.04 1.64 1.86 1hnbB1 LEU 163 HB3 0.06 -0.03 0.03 -0.04 1.64 1.66 1hnbB1 LEU 163 HG -0.13 0.14 0.13 -0.04 1.64 1.74 1hnbB1 LEU 163 HD13 0.06 -0.01 -0.02 -0.04 0.93 0.91 1hnbB1 LEU 163 HD23 0.03 -0.03 -0.01 -0.04 0.89 0.84 1hnbB1 GLU 164 H -0.19 0.48 -0.57 -0.55 8.60 7.77 1hnbB1 GLU 164 HA -0.10 0.04 0.40 -0.75 4.29 3.88 1hnbB1 GLU 164 HB2 -0.67 0.36 0.05 -0.04 2.09 1.78 1hnbB1 GLU 164 HB3 -0.19 0.01 0.07 -0.04 1.99 1.85 1hnbB1 GLU 164 HG2 -0.19 -0.01 -0.01 -0.04 2.34 2.08 1hnbB1 GLU 164 HG3 -0.63 -0.03 -0.08 -0.04 2.34 1.55 1hnbB1 ARG 165 H -0.01 0.73 0.09 -0.55 8.46 8.71 1hnbB1 ARG 165 HA 0.08 0.01 0.35 -0.75 4.34 4.03 1hnbB1 ARG 165 HB2 0.09 0.08 0.24 -0.04 1.90 2.28 1hnbB1 ARG 165 HB3 0.16 -0.08 0.02 -0.04 1.80 1.85 1hnbB1 ARG 165 HG2 0.05 -0.05 0.06 -0.04 1.67 1.69 1hnbB1 ARG 165 HG3 0.04 0.22 0.08 -0.04 1.67 1.97 1hnbB1 ARG 165 HD2 0.04 0.01 -0.00 -0.04 3.22 3.22 1hnbB1 ARG 165 HD3 0.16 -0.04 -0.01 -0.04 3.22 3.29 1hnbB1 ASN 166 H 0.11 0.68 -0.17 -0.55 8.53 8.60 1hnbB1 ASN 166 HA 0.28 -0.01 0.46 -0.75 4.76 4.74 1hnbB1 ASN 166 HB2 0.14 0.12 0.04 -0.04 2.88 3.14 1hnbB1 ASN 166 HB3 0.19 -0.03 -0.04 -0.04 2.79 2.86 1hnbB1 ASN 166 HD21 0.60 -0.02 -0.03 -0.04 7.03 7.55 1hnbB1 ASN 166 HD22 0.36 -0.02 0.05 -0.04 7.74 8.09 1hnbB1 GLN 167 H 0.10 0.42 -0.51 -0.55 8.47 7.93 1hnbB1 GLN 167 HA 0.12 0.03 0.36 -0.75 4.36 4.12 1hnbB1 GLN 167 HB2 0.08 0.09 0.11 -0.04 2.15 2.39 1hnbB1 GLN 167 HB3 0.05 0.12 0.08 -0.04 2.02 2.24 1hnbB1 GLN 167 HG2 0.06 -0.02 0.13 -0.04 2.40 2.53 1hnbB1 GLN 167 HG3 0.08 -0.01 0.09 -0.04 2.39 2.51 1hnbB1 GLN 167 HE21 0.08 -0.04 -0.03 -0.04 6.97 6.93 1hnbB1 GLN 167 HE22 0.05 0.05 -0.02 -0.04 7.69 7.73 1hnbB1 VAL 168 H 0.17 0.23 -0.70 -0.55 8.24 7.39 1hnbB1 VAL 168 HA 0.05 0.12 0.69 -0.75 4.13 4.24 1hnbB1 VAL 168 HB 0.15 0.17 0.20 -0.04 2.12 2.60 1hnbB1 VAL 168 HG13 -0.07 -0.02 -0.08 -0.04 0.97 0.76 1hnbB1 VAL 168 HG23 0.03 0.06 -0.03 -0.04 0.95 0.97 1hnbB1 PHE 169 H 0.41 0.28 0.04 -0.55 8.34 8.51 1hnbB1 PHE 169 HA 0.25 -0.00 0.33 -0.75 4.62 4.44 1hnbB1 PHE 169 HB2 0.49 -0.01 0.12 -0.04 3.15 3.71 1hnbB1 PHE 169 HB3 0.28 0.10 0.14 -0.04 3.06 3.55 1hnbB1 PHE 169 HD2 0.55 0.01 -0.03 -0.04 7.28 7.77 1hnbB1 PHE 169 HE2 0.39 -0.03 -0.07 -0.04 7.38 7.63 1hnbB1 PHE 169 HZ 0.24 0.04 0.02 -0.04 7.32 7.57 1hnbB1 GLU 170 H 0.25 0.36 -0.42 -0.55 8.60 8.25 1hnbB1 GLU 170 HA -0.05 0.19 0.67 -0.75 4.29 4.34 1hnbB1 GLU 170 HB2 -0.18 0.10 -0.10 -0.04 2.09 1.87 1hnbB1 GLU 170 HB3 0.14 -0.00 0.10 -0.04 1.99 2.19 1hnbB1 GLU 170 HG2 0.02 0.05 -0.00 -0.04 2.34 2.36 1hnbB1 GLU 170 HG3 0.04 -0.36 -0.04 -0.04 2.34 1.95 1hnbB1 PRO 171 HA 0.06 0.28 0.40 -0.51 4.44 4.67 1hnbB1 PRO 171 HB2 0.02 -0.03 0.02 -0.04 2.28 2.25 1hnbB1 PRO 171 HB3 0.02 0.14 0.15 -0.04 2.02 2.29 1hnbB1 PRO 171 HG2 0.00 -0.07 0.03 -0.04 2.03 1.95 1hnbB1 PRO 171 HG3 -0.00 0.05 0.06 -0.04 2.03 2.09 1hnbB1 PRO 171 HD2 -0.02 0.08 0.12 -0.04 3.68 3.82 1hnbB1 PRO 171 HD3 0.01 0.40 -0.02 -0.04 3.65 4.00 1hnbB1 SER 172 H 0.03 0.05 -0.53 -0.55 8.46 7.46 1hnbB1 SER 172 HA 0.03 0.19 0.72 -0.75 4.49 4.68 1hnbB1 SER 172 HB2 0.01 -0.02 0.06 -0.04 3.95 3.96 1hnbB1 SER 172 HB3 0.01 0.02 -0.01 -0.04 3.93 3.91 1hnbB1 CYS 173 H 0.08 0.62 -0.10 -0.55 8.50 8.55 1hnbB1 CYS 173 HA 0.09 0.00 0.28 -0.75 4.58 4.21 1hnbB1 CYS 173 HB2 0.15 -0.07 0.01 -0.04 2.97 3.02 1hnbB1 CYS 173 HB3 0.15 0.02 0.15 -0.04 2.97 3.25 1hnbB1 LEU 174 H 0.14 0.23 -0.29 -0.55 8.37 7.90 1hnbB1 LEU 174 HA 0.46 0.13 0.63 -0.75 4.35 4.81 1hnbB1 LEU 174 HB2 0.21 -0.02 0.11 -0.04 1.64 1.90 1hnbB1 LEU 174 HB3 0.20 -0.02 -0.01 -0.04 1.64 1.77 1hnbB1 LEU 174 HG 0.13 0.01 -0.06 -0.04 1.64 1.68 1hnbB1 LEU 174 HD13 0.10 0.01 -0.19 -0.04 0.93 0.82 1hnbB1 LEU 174 HD23 0.12 0.00 -0.08 -0.04 0.89 0.89 1hnbB1 ASP 175 H 0.05 0.73 -0.37 -0.55 8.40 8.27 1hnbB1 ASP 175 HA 0.03 0.07 0.41 -0.75 4.63 4.38 1hnbB1 ASP 175 HB2 -0.02 0.15 0.13 -0.04 2.71 2.94 1hnbB1 ASP 175 HB3 -0.02 -0.05 0.01 -0.04 2.70 2.60 1hnbB1 ALA 176 H -0.21 0.25 -0.16 -0.55 8.40 7.73 1hnbB1 ALA 176 HA -0.22 0.11 0.51 -0.75 4.34 3.99 1hnbB1 ALA 176 HB3 -0.54 0.01 0.08 -0.04 1.41 0.92 1hnbB1 PHE 177 H -0.04 0.32 -0.94 -0.55 8.34 7.13 1hnbB1 PHE 177 HA 0.03 0.19 0.85 -0.75 4.62 4.93 1hnbB1 PHE 177 HB2 0.06 0.04 0.17 -0.04 3.15 3.38 1hnbB1 PHE 177 HB3 0.05 -0.09 0.10 -0.04 3.06 3.08 1hnbB1 PHE 177 HD2 0.04 -0.02 -0.02 -0.04 7.28 7.24 1hnbB1 PHE 177 HE2 0.02 0.03 -0.06 -0.04 7.38 7.33 1hnbB1 PHE 177 HZ 0.01 -0.01 -0.04 -0.04 7.32 7.24 1hnbB1 PRO 178 HA 0.05 0.10 0.32 -0.51 4.44 4.40 1hnbB1 PRO 178 HB2 0.02 0.04 -0.03 -0.04 2.28 2.27 1hnbB1 PRO 178 HB3 0.02 0.08 0.09 -0.04 2.02 2.16 1hnbB1 PRO 178 HG2 0.05 -0.10 0.10 -0.04 2.03 2.04 1hnbB1 PRO 178 HG3 0.02 0.08 0.05 -0.04 2.03 2.15 1hnbB1 PRO 178 HD2 0.10 0.15 0.17 -0.04 3.68 4.06 1hnbB1 PRO 178 HD3 0.00 0.23 -0.09 -0.04 3.65 3.75 1hnbB1 ASN 179 H 0.08 0.16 -0.09 -0.55 8.53 8.13 1hnbB1 ASN 179 HA 0.02 0.09 0.53 -0.75 4.76 4.64 1hnbB1 ASN 179 HB2 -0.03 0.15 0.04 -0.04 2.88 3.00 1hnbB1 ASN 179 HB3 0.00 0.03 0.09 -0.04 2.79 2.88 1hnbB1 ASN 179 HD21 0.01 0.17 0.22 -0.04 7.03 7.40 1hnbB1 ASN 179 HD22 -0.04 0.26 0.12 -0.04 7.74 8.04 1hnbB1 LEU 180 H 0.13 0.21 -0.20 -0.55 8.37 7.95 1hnbB1 LEU 180 HA 0.08 0.03 0.35 -0.75 4.35 4.06 1hnbB1 LEU 180 HB2 0.20 0.31 0.21 -0.04 1.64 2.32 1hnbB1 LEU 180 HB3 0.14 -0.04 0.05 -0.04 1.64 1.76 1hnbB1 LEU 180 HG 0.08 -0.06 0.06 -0.04 1.64 1.68 1hnbB1 LEU 180 HD13 -0.02 0.06 0.08 -0.04 0.93 1.00 1hnbB1 LEU 180 HD23 0.08 -0.02 -0.09 -0.04 0.89 0.82 1hnbB1 LYS 181 H 0.12 0.31 -0.27 -0.55 8.42 8.03 1hnbB1 LYS 181 HA 0.12 0.03 0.36 -0.75 4.32 4.07 1hnbB1 LYS 181 HB2 0.07 0.14 0.16 -0.04 1.87 2.20 1hnbB1 LYS 181 HB3 0.06 -0.04 0.00 -0.04 1.79 1.77 1hnbB1 LYS 181 HG2 0.10 -0.07 -0.09 -0.04 1.46 1.37 1hnbB1 LYS 181 HG3 0.10 0.19 -0.05 -0.04 1.46 1.65 1hnbB1 LYS 181 HD2 0.06 -0.03 -0.05 -0.04 1.69 1.62 1hnbB1 LYS 181 HD3 0.06 -0.04 -0.13 -0.04 1.68 1.52 1hnbB1 LYS 181 HE2 0.03 0.05 -0.00 -0.04 2.99 3.03 1hnbB1 LYS 181 HE3 0.04 -0.02 -0.00 -0.04 2.99 2.96 1hnbB1 ASP 182 H 0.06 0.56 0.02 -0.55 8.40 8.49 1hnbB1 ASP 182 HA 0.01 -0.01 0.33 -0.75 4.63 4.20 1hnbB1 ASP 182 HB2 -0.01 0.10 0.11 -0.04 2.71 2.88 1hnbB1 ASP 182 HB3 -0.04 -0.03 0.05 -0.04 2.70 2.63 1hnbB1 PHE 183 H 0.16 0.47 -0.50 -0.55 8.34 7.92 1hnbB1 PHE 183 HA -0.16 0.06 0.47 -0.75 4.62 4.23 1hnbB1 PHE 183 HB2 -0.11 0.10 0.08 -0.04 3.15 3.18 1hnbB1 PHE 183 HB3 0.03 0.18 0.17 -0.04 3.06 3.41 1hnbB1 PHE 183 HD2 -0.03 0.18 -0.06 -0.04 7.28 7.33 1hnbB1 PHE 183 HE2 0.37 -0.10 -0.03 -0.04 7.38 7.58 1hnbB1 PHE 183 HZ 0.31 -0.06 0.06 -0.04 7.32 7.59 1hnbB1 ILE 184 H 0.27 0.54 0.01 -0.55 8.25 8.53 1hnbB1 ILE 184 HA 0.27 -0.05 0.35 -0.75 4.18 3.99 1hnbB1 ILE 184 HB 0.16 0.14 0.17 -0.04 1.89 2.32 1hnbB1 ILE 184 HG12 0.28 -0.08 0.01 -0.04 1.49 1.66 1hnbB1 ILE 184 HG13 0.29 0.16 0.09 -0.04 1.21 1.71 1hnbB1 ILE 184 HG23 0.21 -0.01 -0.13 -0.04 0.93 0.96 1hnbB1 ILE 184 HD13 0.10 -0.01 -0.10 -0.04 0.88 0.83 1hnbB1 SER 185 H 0.06 0.57 -0.28 -0.55 8.46 8.26 1hnbB1 SER 185 HA 0.05 -0.00 0.30 -0.75 4.49 4.08 1hnbB1 SER 185 HB2 -0.01 0.16 0.11 -0.04 3.95 4.17 1hnbB1 SER 185 HB3 0.01 -0.06 0.01 -0.04 3.93 3.85 1hnbB1 ARG 186 H -0.10 0.56 -0.20 -0.55 8.46 8.17 1hnbB1 ARG 186 HA -0.10 -0.04 0.27 -0.75 4.34 3.71 1hnbB1 ARG 186 HB2 -0.30 0.27 0.31 -0.04 1.90 2.15 1hnbB1 ARG 186 HB3 -0.53 -0.02 0.09 -0.04 1.80 1.30 1hnbB1 ARG 186 HG2 -0.31 -0.08 -0.04 -0.04 1.67 1.20 1hnbB1 ARG 186 HG3 -0.26 -0.03 0.03 -0.04 1.67 1.36 1hnbB1 ARG 186 HD2 -1.83 -0.08 -0.09 -0.04 3.22 1.18 1hnbB1 ARG 186 HD3 -0.66 -0.08 -0.02 -0.04 3.22 2.42 1hnbB1 PHE 187 H -0.12 0.65 -0.08 -0.55 8.34 8.23 1hnbB1 PHE 187 HA -0.10 -0.04 0.41 -0.75 4.62 4.14 1hnbB1 PHE 187 HB2 -0.46 0.01 0.06 -0.04 3.15 2.72 1hnbB1 PHE 187 HB3 -0.30 0.08 0.10 -0.04 3.06 2.90 1hnbB1 PHE 187 HD2 -0.82 0.02 -0.15 -0.04 7.28 6.29 1hnbB1 PHE 187 HE2 -1.29 -0.04 -0.13 -0.04 7.38 5.87 1hnbB1 PHE 187 HZ -0.66 -0.06 -0.09 -0.04 7.32 6.47 1hnbB1 GLU 188 H 0.08 0.64 -0.07 -0.55 8.60 8.71 1hnbB1 GLU 188 HA -0.04 -0.04 0.30 -0.75 4.29 3.75 1hnbB1 GLU 188 HB2 0.08 0.14 0.10 -0.04 2.09 2.37 1hnbB1 GLU 188 HB3 0.08 -0.06 0.02 -0.04 1.99 1.99 1hnbB1 GLU 188 HG2 0.27 -0.08 -0.00 -0.04 2.34 2.48 1hnbB1 GLU 188 HG3 0.32 0.18 0.08 -0.04 2.34 2.88 1hnbB1 GLY 189 H -0.04 0.44 -0.52 -0.55 8.43 7.76 1hnbB1 GLY 189 HA2 -0.02 0.07 0.53 -0.51 4.01 4.08 1hnbB1 GLY 189 HA3 -0.02 -0.00 0.29 -0.51 4.01 3.77 1hnbB1 LEU 190 H -0.14 0.36 -0.42 -0.55 8.37 7.62 1hnbB1 LEU 190 HA -0.01 0.13 0.81 -0.75 4.35 4.52 1hnbB1 LEU 190 HB2 -0.27 0.05 0.20 -0.04 1.64 1.58 1hnbB1 LEU 190 HB3 0.03 -0.14 0.04 -0.04 1.64 1.53 1hnbB1 LEU 190 HG -0.11 0.34 0.07 -0.04 1.64 1.91 1hnbB1 LEU 190 HD13 -0.61 -0.02 0.03 -0.04 0.93 0.29 1hnbB1 LEU 190 HD23 0.13 -0.02 0.01 -0.04 0.89 0.97 1hnbB1 GLU 191 H -0.00 0.21 0.18 -0.55 8.60 8.45 1hnbB1 GLU 191 HA -0.01 0.08 0.33 -0.75 4.29 3.93 1hnbB1 GLU 191 HB2 -0.04 -0.06 0.12 -0.04 2.09 2.07 1hnbB1 GLU 191 HB3 -0.03 0.05 0.04 -0.04 1.99 2.00 1hnbB1 GLU 191 HG2 -0.00 0.00 0.18 -0.04 2.34 2.48 1hnbB1 GLU 191 HG3 -0.02 0.02 0.08 -0.04 2.34 2.38 1hnbB1 LYS 192 H -0.03 0.03 -0.20 -0.55 8.42 7.66 1hnbB1 LYS 192 HA -0.02 0.13 0.74 -0.75 4.32 4.41 1hnbB1 LYS 192 HB2 -0.16 -0.04 0.12 -0.04 1.87 1.75 1hnbB1 LYS 192 HB3 -0.04 0.05 -0.09 -0.04 1.79 1.66 1hnbB1 LYS 192 HG2 -0.13 0.20 0.07 -0.04 1.46 1.55 1hnbB1 LYS 192 HG3 -0.05 -0.04 0.07 -0.04 1.46 1.40 1hnbB1 LYS 192 HD2 -0.08 -0.08 -0.11 -0.04 1.69 1.38 1hnbB1 LYS 192 HD3 -0.15 0.02 -0.00 -0.04 1.68 1.50 1hnbB1 LYS 192 HE2 -0.09 0.05 -0.01 -0.04 2.99 2.90 1hnbB1 LYS 192 HE3 -0.05 -0.02 -0.00 -0.04 2.99 2.88 1hnbB1 ILE 193 H -0.01 0.09 0.01 -0.55 8.25 7.79 1hnbB1 ILE 193 HA 0.02 0.02 0.39 -0.75 4.18 3.86 1hnbB1 ILE 193 HB -0.26 0.07 0.16 -0.04 1.89 1.82 1hnbB1 ILE 193 HG12 -0.09 -0.12 0.08 -0.04 1.49 1.32 1hnbB1 ILE 193 HG13 -1.04 0.08 0.05 -0.04 1.21 0.26 1hnbB1 ILE 193 HG23 -0.30 -0.00 -0.11 -0.04 0.93 0.48 1hnbB1 ILE 193 HD13 -0.21 -0.02 -0.05 -0.04 0.88 0.57 1hnbB1 SER 194 H -0.03 0.61 -0.18 -0.55 8.46 8.31 1hnbB1 SER 194 HA 0.01 0.10 0.38 -0.75 4.49 4.22 1hnbB1 SER 194 HB2 0.00 0.01 -0.09 -0.04 3.95 3.83 1hnbB1 SER 194 HB3 0.01 -0.04 -0.04 -0.04 3.93 3.82 1hnbB1 ALA 195 H 0.02 0.24 -0.28 -0.55 8.40 7.83 1hnbB1 ALA 195 HA 0.03 0.03 0.28 -0.75 4.34 3.93 1hnbB1 ALA 195 HB3 0.03 0.03 0.10 -0.04 1.41 1.53 1hnbB1 TYR 196 H 0.13 0.48 -0.30 -0.55 8.29 8.04 1hnbB1 TYR 196 HA -0.01 -0.04 0.33 -0.75 4.56 4.08 1hnbB1 TYR 196 HB2 -0.05 -0.02 0.03 -0.04 3.06 2.99 1hnbB1 TYR 196 HB3 -0.08 0.11 0.11 -0.04 2.98 3.08 1hnbB1 TYR 196 HD2 -0.13 -0.03 -0.06 -0.04 7.15 6.90 1hnbB1 TYR 196 HE2 -0.26 0.02 -0.17 -0.04 6.85 6.40 1hnbB1 MET 197 H 0.01 0.60 -0.10 -0.55 8.47 8.43 1hnbB1 MET 197 HA 0.14 -0.07 0.37 -0.75 4.52 4.20 1hnbB1 MET 197 HB2 0.06 0.17 0.21 -0.04 2.15 2.55 1hnbB1 MET 197 HB3 0.13 -0.09 0.02 -0.04 2.03 2.05 1hnbB1 MET 197 HG2 0.03 0.42 0.07 -0.04 2.63 3.11 1hnbB1 MET 197 HG3 0.09 -0.04 -0.01 -0.04 2.56 2.56 1hnbB1 MET 197 HE3 0.31 -0.02 -0.02 -0.04 2.10 2.33 1hnbB1 LYS 198 H 0.05 0.59 -0.24 -0.55 8.42 8.26 1hnbB1 LYS 198 HA 0.05 0.11 0.73 -0.75 4.32 4.45 1hnbB1 LYS 198 HB2 0.04 0.02 0.14 -0.04 1.87 2.03 1hnbB1 LYS 198 HB3 0.03 -0.08 0.15 -0.04 1.79 1.85 1hnbB1 LYS 198 HG2 0.03 -0.03 -0.05 -0.04 1.46 1.38 1hnbB1 LYS 198 HG3 0.04 0.05 -0.04 -0.04 1.46 1.47 1hnbB1 LYS 198 HD2 0.02 -0.00 -0.06 -0.04 1.69 1.61 1hnbB1 LYS 198 HD3 0.02 -0.05 -0.01 -0.04 1.68 1.60 1hnbB1 LYS 198 HE2 0.02 -0.02 -0.03 -0.04 2.99 2.91 1hnbB1 LYS 198 HE3 0.03 0.03 -0.04 -0.04 2.99 2.97 1hnbB1 SER 199 H 0.09 0.38 -0.37 -0.55 8.46 8.02 1hnbB1 SER 199 HA 0.06 0.19 0.98 -0.75 4.49 4.97 1hnbB1 SER 199 HB2 0.11 -0.18 0.16 -0.04 3.95 4.00 1hnbB1 SER 199 HB3 0.13 0.30 0.05 -0.04 3.93 4.36 1hnbB1 SER 200 H 0.07 0.15 0.16 -0.55 8.46 8.29 1hnbB1 SER 200 HA 0.06 0.24 0.69 -0.75 4.49 4.72 1hnbB1 SER 200 HB2 0.04 -0.01 0.02 -0.04 3.95 3.97 1hnbB1 SER 200 HB3 0.04 0.01 0.13 -0.04 3.93 4.07 1hnbB1 ARG 201 H 0.14 0.08 -0.17 -0.55 8.46 7.96 1hnbB1 ARG 201 HA 0.12 0.20 0.77 -0.75 4.34 4.68 1hnbB1 ARG 201 HB2 0.20 0.05 0.04 -0.04 1.90 2.15 1hnbB1 ARG 201 HB3 0.11 -0.01 0.16 -0.04 1.80 2.02 1hnbB1 ARG 201 HG2 0.07 -0.09 -0.04 -0.04 1.67 1.57 1hnbB1 ARG 201 HG3 0.03 0.03 0.00 -0.04 1.67 1.68 1hnbB1 ARG 201 HD2 0.02 -0.00 -0.02 -0.04 3.22 3.18 1hnbB1 ARG 201 HD3 0.05 0.15 -0.31 -0.04 3.22 3.07 1hnbB1 PHE 202 H 0.22 0.25 -0.53 -0.55 8.34 7.72 1hnbB1 PHE 202 HA 0.10 0.09 0.82 -0.75 4.62 4.88 1hnbB1 PHE 202 HB2 -0.24 0.08 -0.01 -0.04 3.15 2.93 1hnbB1 PHE 202 HB3 -0.09 0.10 0.22 -0.04 3.06 3.25 1hnbB1 PHE 202 HD2 -0.11 0.13 0.11 -0.04 7.28 7.37 1hnbB1 PHE 202 HE2 0.07 -0.04 -0.02 -0.04 7.38 7.35 1hnbB1 PHE 202 HZ 0.35 -0.07 -0.05 -0.04 7.32 7.51 1hnbB1 LEU 203 H 0.26 0.13 -0.10 -0.55 8.37 8.12 1hnbB1 LEU 203 HA -0.01 0.17 0.42 -0.75 4.35 4.18 1hnbB1 LEU 203 HB2 0.03 -0.04 0.14 -0.04 1.64 1.72 1hnbB1 LEU 203 HB3 0.05 0.12 -0.25 -0.04 1.64 1.52 1hnbB1 LEU 203 HG 0.07 -0.02 -0.15 -0.04 1.64 1.50 1hnbB1 LEU 203 HD13 0.04 -0.01 -0.02 -0.04 0.93 0.90 1hnbB1 LEU 203 HD23 0.11 0.04 -0.26 -0.04 0.89 0.73 1hnbB1 PRO 204 HA 0.07 0.10 0.77 -0.51 4.44 4.87 1hnbB1 PRO 204 HB2 0.09 0.07 0.03 -0.04 2.28 2.43 1hnbB1 PRO 204 HB3 0.13 -0.02 0.09 -0.04 2.02 2.17 1hnbB1 PRO 204 HG2 0.13 0.03 0.03 -0.04 2.03 2.18 1hnbB1 PRO 204 HG3 0.26 -0.01 0.02 -0.04 2.03 2.26 1hnbB1 PRO 204 HD2 0.32 0.12 0.06 -0.04 3.68 4.13 1hnbB1 PRO 204 HD3 0.30 0.03 0.14 -0.04 3.65 4.08 1hnbB1 ARG 205 H 0.03 0.12 0.15 -0.55 8.46 8.21 1hnbB1 ARG 205 HA -0.02 0.07 0.36 -0.75 4.34 4.00 1hnbB1 ARG 205 HB2 0.01 -0.10 0.11 -0.04 1.90 1.88 1hnbB1 ARG 205 HB3 -0.00 -0.04 0.05 -0.04 1.80 1.76 1hnbB1 ARG 205 HG2 -0.02 0.34 0.26 -0.04 1.67 2.21 1hnbB1 ARG 205 HG3 -0.01 -0.11 0.11 -0.04 1.67 1.62 1hnbB1 ARG 205 HD2 0.00 -0.16 0.03 -0.04 3.22 3.05 1hnbB1 ARG 205 HD3 -0.01 0.02 0.05 -0.04 3.22 3.24 1hnbB1 PRO 206 HA -0.08 0.01 0.34 -0.51 4.44 4.19 1hnbB1 PRO 206 HB2 -0.06 0.51 -0.11 -0.04 2.28 2.58 1hnbB1 PRO 206 HB3 -0.08 -0.12 0.14 -0.04 2.02 1.93 1hnbB1 PRO 206 HG2 -0.07 -0.26 -0.02 -0.04 2.03 1.64 1hnbB1 PRO 206 HG3 -0.09 0.06 0.04 -0.04 2.03 2.00 1hnbB1 PRO 206 HD2 -0.04 0.28 0.15 -0.04 3.68 4.02 1hnbB1 PRO 206 HD3 -0.05 0.10 0.16 -0.04 3.65 3.83 1hnbB1 VAL 207 H -0.04 0.06 0.12 -0.55 8.24 7.82 1hnbB1 VAL 207 HA -0.06 -0.19 0.42 -0.75 4.13 3.55 1hnbB1 VAL 207 HB 0.08 -0.04 0.11 -0.04 2.12 2.24 1hnbB1 VAL 207 HG13 -0.00 0.05 -0.00 -0.04 0.97 0.98 1hnbB1 VAL 207 HG23 0.43 -0.02 -0.16 -0.04 0.95 1.16 1hnbB1 PHE 208 H -0.23 -0.10 0.17 -0.55 8.34 7.62 1hnbB1 PHE 208 HA 0.03 -0.16 0.33 -0.75 4.62 4.07 1hnbB1 PHE 208 HB2 0.09 0.11 -0.18 -0.04 3.15 3.12 1hnbB1 PHE 208 HB3 0.04 -0.09 0.17 -0.04 3.06 3.14 1hnbB1 PHE 208 HD2 0.15 0.00 0.03 -0.04 7.28 7.42 1hnbB1 PHE 208 HE2 0.15 -0.01 0.02 -0.04 7.38 7.49 1hnbB1 PHE 208 HZ 0.11 -0.02 -0.06 -0.04 7.32 7.31 1hnbB1 THR 209 H 0.22 -0.02 0.14 -0.55 8.28 8.08 1hnbB1 THR 209 HA -0.08 0.02 0.41 -0.75 4.39 3.98 1hnbB1 THR 209 HB -0.33 -0.11 0.04 -0.04 4.32 3.88 1hnbB1 THR 209 HG23 -0.13 0.00 0.09 -0.04 1.22 1.14 1hnbB1 LYS 210 H -0.11 0.05 0.17 -0.55 8.42 7.97 1hnbB1 LYS 210 HA -0.04 0.25 0.33 -0.75 4.32 4.11 1hnbB1 LYS 210 HB2 0.07 0.01 0.07 -0.04 1.87 1.99 1hnbB1 LYS 210 HB3 0.01 0.04 0.11 -0.04 1.79 1.91 1hnbB1 LYS 210 HG2 -0.01 -0.15 0.10 -0.04 1.46 1.36 1hnbB1 LYS 210 HG3 0.46 0.01 -0.17 -0.04 1.46 1.72 1hnbB1 LYS 210 HD2 0.04 -0.04 -0.01 -0.04 1.69 1.63 1hnbB1 LYS 210 HD3 0.15 0.21 -0.03 -0.04 1.68 1.96 1hnbB1 LYS 210 HE2 0.04 0.03 -0.01 -0.04 2.99 3.00 1hnbB1 LYS 210 HE3 -0.00 0.01 -0.10 -0.04 2.99 2.86 1hnbB1 MET 211 H -0.34 -0.09 -0.47 -0.55 8.47 7.02 1hnbB1 MET 211 HA -0.07 0.02 0.45 -0.75 4.52 4.17 1hnbB1 MET 211 HB2 -0.48 -0.05 0.01 -0.04 2.15 1.59 1hnbB1 MET 211 HB3 -0.32 0.06 -0.03 -0.04 2.03 1.69 1hnbB1 MET 211 HG2 -0.68 0.02 0.02 -0.04 2.63 1.95 1hnbB1 MET 211 HG3 -2.08 0.02 0.01 -0.04 2.56 0.46 1hnbB1 MET 211 HE3 -0.36 0.01 0.02 -0.04 2.10 1.72 1hnbB1 ALA 212 H -0.36 0.17 -0.17 -0.55 8.40 7.49 1hnbB1 ALA 212 HA -0.18 0.15 0.53 -0.75 4.34 4.09 1hnbB1 ALA 212 HB3 -0.36 0.02 -0.07 -0.04 1.41 0.96 1hnbB1 VAL 213 H -0.08 0.20 0.11 -0.55 8.24 7.92 1hnbB1 VAL 213 HA -0.03 0.13 0.55 -0.75 4.13 4.03 1hnbB1 VAL 213 HB 0.01 0.06 0.11 -0.04 2.12 2.27 1hnbB1 VAL 213 HG13 0.06 -0.00 0.10 -0.04 0.97 1.09 1hnbB1 VAL 213 HG23 0.02 -0.02 0.10 -0.04 0.95 1.01 1hnbB1 PHE 214 H -0.01 0.49 -1.02 -0.55 8.34 7.24 1hnbB1 PHE 214 HA -0.21 0.10 0.84 -0.75 4.62 4.60 1hnbB1 PHE 214 HB2 -0.50 -0.03 -0.09 -0.04 3.15 2.49 1hnbB1 PHE 214 HB3 -0.19 0.07 0.01 -0.04 3.06 2.90 1hnbB1 PHE 214 HD2 -0.30 0.06 -0.10 -0.04 7.28 6.90 1hnbB1 PHE 214 HE2 0.41 -0.01 -0.04 -0.04 7.38 7.69 1hnbB1 PHE 214 HZ 0.34 -0.05 -0.01 -0.04 7.32 7.55 1hnbB1 GLY 215 H -0.34 0.15 0.03 -0.55 8.43 7.72 1hnbB1 GLY 215 HA2 -0.18 0.06 0.29 -0.51 4.01 3.67 1hnbB1 GLY 215 HA3 -0.28 -0.01 0.28 -0.51 4.01 3.49 1hnbB1 ASN 216 H -0.07 -0.01 -0.37 -0.55 8.53 7.54 1hnbB1 ASN 216 HA -0.03 0.28 0.25 -0.75 4.76 4.50 1hnbB1 ASN 216 HB2 -0.03 -0.10 -0.09 -0.04 2.88 2.63 1hnbB1 ASN 216 HB3 -0.02 -0.06 -0.01 -0.04 2.79 2.65 1hnbB1 ASN 216 HD21 -0.03 0.19 -0.06 -0.04 7.03 7.08 1hnbB1 ASN 216 HD22 -0.02 -0.20 0.06 -0.04 7.74 7.54 1hnbB1 LYS 217 H -0.06 0.12 -0.41 -0.55 8.42 7.51 1hnbB1 LYS 217 HA -0.04 0.22 0.39 -0.75 4.32 4.13 1hnbB1 LYS 217 HB2 -0.03 0.03 0.04 -0.04 1.87 1.87 1hnbB1 LYS 217 HB3 -0.03 0.07 -0.24 -0.04 1.79 1.55 1hnbB1 LYS 217 HG2 -0.04 0.01 -0.01 -0.04 1.46 1.38 1hnbB1 LYS 217 HG3 -0.02 0.02 -0.04 -0.04 1.46 1.37 1hnbB1 LYS 217 HD2 -0.04 -0.13 -0.08 -0.04 1.69 1.40 1hnbB1 LYS 217 HD3 -0.03 0.02 -0.05 -0.04 1.68 1.58 1hnbB1 LYS 217 HE2 -0.02 0.05 -0.26 -0.04 2.99 2.72 1hnbB1 LYS 217 HE3 -0.02 0.00 -0.09 -0.04 2.99 2.84