============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 43 rings ring int. center anis. iso. TYR 4 0.840 20.786 17.789 10.093 -99.200 -91.000 TRP 13 1.040 14.600 17.917 13.062 -99.200 -91.000 TRP6 13 1.020 16.689 16.884 13.498 -99.200 -91.000 TYR 16 0.840 16.012 13.894 16.829 -99.200 -91.000 TYR 27 0.840 11.645 26.710 23.220 -99.200 -91.000 TRP 30 1.040 13.401 33.014 28.661 -99.200 -91.000 TRP6 30 1.020 14.669 32.726 26.690 -99.200 -91.000 HIS 38 0.900 15.685 42.621 26.152 -99.200 -91.000 HIS 41 0.900 11.314 45.905 14.366 -99.200 -91.000 PHE 62 1.000 8.083 38.153 17.683 -99.200 -91.000 TYR 76 0.840 11.080 17.781 5.000 -99.200 -91.000 TRP 82 1.040 2.747 26.477 -2.102 -99.200 -91.000 TRP6 82 1.020 3.038 28.388 -3.452 -99.200 -91.000 PHE 90 1.000 3.491 30.847 8.474 -99.200 -91.000 TRP 93 1.040 9.617 31.938 7.486 -99.200 -91.000 TRP6 93 1.020 8.995 29.657 7.582 -99.200 -91.000 TRP 100 1.040 25.053 28.746 11.468 -99.200 -91.000 TRP6 100 1.020 25.015 26.767 12.757 -99.200 -91.000 PHE 113 1.000 18.799 40.108 10.169 -99.200 -91.000 PHE 123 1.000 29.002 27.492 17.061 -99.200 -91.000 HIS 125 0.900 23.983 19.517 14.446 -99.200 -91.000 HIS 136 0.900 34.230 24.731 17.145 -99.200 -91.000 HIS 157 0.900 26.612 25.032 25.503 -99.200 -91.000 TYR 160 0.840 27.564 18.406 23.729 -99.200 -91.000 TYR 162 0.840 24.799 14.498 34.135 -99.200 -91.000 TYR 176 0.840 15.953 23.527 22.456 -99.200 -91.000 TYR 177 0.840 16.309 18.342 18.996 -99.200 -91.000 HIS 197 0.900 38.411 16.898 17.121 -99.200 -91.000 TYR 203 0.840 20.317 10.878 17.035 -99.200 -91.000 PHE 218 1.000 12.894 0.082 15.001 -99.200 -91.000 PHE 221 1.000 18.395 10.559 12.527 -99.200 -91.000 TYR 225 0.840 24.754 16.332 18.015 -99.200 -91.000 TYR 226 0.840 34.553 20.870 19.804 -99.200 -91.000 HIS 228 0.900 31.279 24.070 21.088 -99.200 -91.000 PHE 233 1.000 28.700 28.314 22.474 -99.200 -91.000 PHE 241 1.000 27.519 38.978 20.481 -99.200 -91.000 HIS 247 0.900 27.483 34.582 28.316 -99.200 -91.000 PHE 253 1.000 14.733 27.628 26.739 -99.200 -91.000 TYR 256 0.840 24.438 26.524 35.414 -99.200 -91.000 TYR 262 0.840 17.256 21.593 36.095 -99.200 -91.000 TYR 266 0.840 18.913 20.696 24.666 -99.200 -91.000 PHE 267 1.000 24.702 24.801 31.037 -99.200 -91.000 HIS 269 0.900 26.155 30.024 26.712 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nbiA1 PRO 18 HA -0.02 -0.05 0.19 -0.51 4.44 4.05 1nbiA1 PRO 18 HB2 -0.01 -0.01 -0.16 -0.04 2.28 2.06 1nbiA1 PRO 18 HB3 -0.01 0.01 0.05 -0.04 2.02 2.02 1nbiA1 PRO 18 HG2 -0.00 0.02 -0.02 -0.04 2.03 1.98 1nbiA1 PRO 18 HG3 -0.00 0.03 0.02 -0.04 2.03 2.04 1nbiA1 PRO 18 HD2 0.00 -0.00 0.05 -0.04 3.68 3.69 1nbiA1 PRO 18 HD3 0.01 0.03 0.04 -0.04 3.65 3.68 1nbiA1 ASP 19 H -0.03 0.16 0.08 -0.55 8.40 8.07 1nbiA1 ASP 19 HA -0.03 0.08 0.52 -0.75 4.63 4.44 1nbiA1 ASP 19 HB2 -0.06 0.12 0.12 -0.04 2.71 2.85 1nbiA1 ASP 19 HB3 -0.03 0.05 0.23 -0.04 2.70 2.91 1nbiA1 GLN 20 H 0.04 0.33 0.34 -0.55 8.47 8.63 1nbiA1 GLN 20 HA -0.04 0.13 0.41 -0.75 4.36 4.10 1nbiA1 GLN 20 HB2 -0.09 -0.06 0.09 -0.04 2.15 2.04 1nbiA1 GLN 20 HB3 -0.08 0.10 0.29 -0.04 2.02 2.29 1nbiA1 GLN 20 HG2 0.01 0.13 0.20 -0.04 2.40 2.70 1nbiA1 GLN 20 HG3 0.09 -0.04 0.25 -0.04 2.39 2.65 1nbiA1 GLN 20 HE21 -0.11 0.56 0.34 -0.04 6.97 7.72 1nbiA1 GLN 20 HE22 0.08 0.06 0.22 -0.04 7.69 8.01 1nbiA1 TYR 21 H 0.13 -0.01 -0.65 -0.55 8.29 7.20 1nbiA1 TYR 21 HA -0.14 0.14 0.74 -0.75 4.56 4.55 1nbiA1 TYR 21 HB2 -0.21 -0.03 0.04 -0.04 3.06 2.82 1nbiA1 TYR 21 HB3 -0.22 -0.07 0.14 -0.04 2.98 2.79 1nbiA1 TYR 21 HD2 -0.36 -0.08 -0.04 -0.04 7.15 6.63 1nbiA1 TYR 21 HE2 -0.93 0.07 -0.05 -0.04 6.85 5.90 1nbiA1 ALA 22 H -0.02 0.67 -0.19 -0.55 8.40 8.32 1nbiA1 ALA 22 HA -0.02 0.00 0.48 -0.75 4.34 4.05 1nbiA1 ALA 22 HB3 -0.02 0.02 0.13 -0.04 1.41 1.51 1nbiA1 ASP 23 H -0.03 0.17 -0.13 -0.55 8.40 7.86 1nbiA1 ASP 23 HA -0.00 0.22 0.53 -0.75 4.63 4.62 1nbiA1 ASP 23 HB2 0.01 0.09 0.20 -0.04 2.71 2.97 1nbiA1 ASP 23 HB3 -0.00 0.05 0.11 -0.04 2.70 2.82 1nbiA1 GLY 24 H -0.01 0.30 -1.04 -0.55 8.43 7.13 1nbiA1 GLY 24 HA2 0.00 -0.08 0.23 -0.51 4.01 3.65 1nbiA1 GLY 24 HA3 0.03 0.14 0.22 -0.51 4.01 3.90 1nbiA1 GLU 25 H -0.03 0.03 -0.75 -0.55 8.60 7.30 1nbiA1 GLU 25 HA 0.04 0.18 0.59 -0.75 4.29 4.34 1nbiA1 GLU 25 HB2 0.04 -0.05 0.11 -0.04 2.09 2.14 1nbiA1 GLU 25 HB3 0.13 0.02 -0.09 -0.04 1.99 2.01 1nbiA1 GLU 25 HG2 0.05 0.11 0.08 -0.04 2.34 2.54 1nbiA1 GLU 25 HG3 0.07 0.03 0.09 -0.04 2.34 2.49 1nbiA1 ALA 26 H -0.24 0.06 -0.11 -0.55 8.40 7.56 1nbiA1 ALA 26 HA -1.16 0.14 0.33 -0.75 4.34 2.91 1nbiA1 ALA 26 HB3 -0.77 0.01 -0.01 -0.04 1.41 0.60 1nbiA1 ALA 27 H -0.11 0.01 -0.33 -0.55 8.40 7.43 1nbiA1 ALA 27 HA -0.10 -0.00 0.27 -0.75 4.34 3.76 1nbiA1 ALA 27 HB3 0.02 0.05 -0.10 -0.04 1.41 1.33 1nbiA1 ARG 28 H -0.01 0.12 -0.83 -0.55 8.46 7.20 1nbiA1 ARG 28 HA 0.01 0.07 0.44 -0.75 4.34 4.11 1nbiA1 ARG 28 HB2 0.07 0.19 0.24 -0.04 1.90 2.36 1nbiA1 ARG 28 HB3 0.06 0.12 0.12 -0.04 1.80 2.06 1nbiA1 ARG 28 HG2 0.08 -0.03 -0.05 -0.04 1.67 1.63 1nbiA1 ARG 28 HG3 0.12 -0.01 0.07 -0.04 1.67 1.81 1nbiA1 ARG 28 HD2 0.08 -0.00 0.01 -0.04 3.22 3.26 1nbiA1 ARG 28 HD3 0.07 0.01 0.04 -0.04 3.22 3.30 1nbiA1 VAL 29 H 0.05 0.35 -0.17 -0.55 8.24 7.92 1nbiA1 VAL 29 HA 0.09 0.24 0.88 -0.75 4.13 4.58 1nbiA1 VAL 29 HB 0.16 -0.09 0.05 -0.04 2.12 2.19 1nbiA1 VAL 29 HG13 0.14 0.03 -0.07 -0.04 0.97 1.03 1nbiA1 VAL 29 HG23 0.20 0.05 -0.07 -0.04 0.95 1.08 1nbiA1 TRP 30 H 0.25 0.39 -0.22 -0.55 7.97 7.85 1nbiA1 TRP 30 HA 0.19 -0.02 0.30 -0.75 4.62 4.34 1nbiA1 TRP 30 HB2 -0.08 0.07 0.09 -0.04 3.23 3.27 1nbiA1 TRP 30 HB3 -0.04 0.05 -0.05 -0.04 3.23 3.15 1nbiA1 TRP 30 HD1 0.11 0.01 -0.09 -0.04 7.22 7.20 1nbiA1 TRP 30 HE1 0.29 0.01 -0.04 -0.04 10.20 10.42 1nbiA1 TRP 30 HE3 -0.25 0.18 -0.23 -0.04 7.59 7.25 1nbiA1 TRP 30 HZ2 0.27 0.06 -0.07 -0.04 7.44 7.66 1nbiA1 TRP 30 HZ3 -0.53 -0.03 -0.12 -0.04 7.13 6.41 1nbiA1 TRP 30 HH2 0.17 0.04 -0.08 -0.04 7.19 7.28 1nbiA1 GLN 31 H 0.12 0.23 -0.45 -0.55 8.47 7.83 1nbiA1 GLN 31 HA 0.11 0.02 0.36 -0.75 4.36 4.09 1nbiA1 GLN 31 HB2 0.07 0.04 -0.05 -0.04 2.15 2.17 1nbiA1 GLN 31 HB3 0.07 0.01 0.06 -0.04 2.02 2.12 1nbiA1 GLN 31 HG2 0.06 -0.10 -0.02 -0.04 2.40 2.30 1nbiA1 GLN 31 HG3 0.05 0.06 0.03 -0.04 2.39 2.48 1nbiA1 GLN 31 HE21 -0.59 0.06 0.04 -0.04 6.97 6.44 1nbiA1 GLN 31 HE22 -0.03 -0.02 0.03 -0.04 7.69 7.62 1nbiA1 LEU 32 H 0.08 0.37 -0.17 -0.55 8.37 8.11 1nbiA1 LEU 32 HA 0.04 0.09 0.60 -0.75 4.35 4.33 1nbiA1 LEU 32 HB2 0.10 0.11 0.17 -0.04 1.64 1.97 1nbiA1 LEU 32 HB3 0.09 -0.05 -0.06 -0.04 1.64 1.57 1nbiA1 LEU 32 HG 0.06 0.00 0.06 -0.04 1.64 1.72 1nbiA1 LEU 32 HD13 0.06 0.00 -0.06 -0.04 0.93 0.89 1nbiA1 LEU 32 HD23 0.09 0.02 0.04 -0.04 0.89 1.00 1nbiA1 TYR 33 H 0.11 0.68 -0.00 -0.55 8.29 8.53 1nbiA1 TYR 33 HA -0.07 -0.03 0.25 -0.75 4.56 3.96 1nbiA1 TYR 33 HB2 -0.11 -0.04 -0.14 -0.04 3.06 2.72 1nbiA1 TYR 33 HB3 -0.58 -0.04 0.03 -0.04 2.98 2.35 1nbiA1 TYR 33 HD2 -1.51 -0.03 -0.09 -0.04 7.15 5.48 1nbiA1 TYR 33 HE2 -0.68 0.00 -0.10 -0.04 6.85 6.03 1nbiA1 ILE 34 H -0.19 0.83 -0.17 -0.55 8.25 8.17 1nbiA1 ILE 34 HA -0.21 0.01 0.41 -0.75 4.18 3.63 1nbiA1 ILE 34 HB -0.03 0.16 0.06 -0.04 1.89 2.03 1nbiA1 ILE 34 HG12 -0.03 0.03 0.02 -0.04 1.49 1.47 1nbiA1 ILE 34 HG13 -0.46 -0.00 0.01 -0.04 1.21 0.72 1nbiA1 ILE 34 HG23 -0.02 -0.00 -0.31 -0.04 0.93 0.56 1nbiA1 ILE 34 HD13 0.31 -0.05 -0.06 -0.04 0.88 1.03 1nbiA1 GLY 35 H -0.04 0.20 -0.46 -0.55 8.43 7.58 1nbiA1 GLY 35 HA2 -0.01 -0.03 0.36 -0.51 4.01 3.82 1nbiA1 GLY 35 HA3 -0.04 0.48 0.89 -0.51 4.01 4.84 1nbiA1 ASP 36 H -0.02 0.23 0.23 -0.55 8.40 8.29 1nbiA1 ASP 36 HA 0.00 0.11 0.66 -0.75 4.63 4.65 1nbiA1 ASP 36 HB2 -0.01 0.09 0.15 -0.04 2.71 2.90 1nbiA1 ASP 36 HB3 -0.01 -0.00 0.19 -0.04 2.70 2.84 1nbiA1 THR 37 H 0.01 0.22 0.22 -0.55 8.28 8.17 1nbiA1 THR 37 HA 0.00 0.16 0.50 -0.75 4.39 4.30 1nbiA1 THR 37 HB 0.02 0.05 -0.05 -0.04 4.32 4.29 1nbiA1 THR 37 HG23 0.05 0.04 -0.01 -0.04 1.22 1.26 1nbiA1 ARG 38 H -0.01 0.11 0.05 -0.55 8.46 8.06 1nbiA1 ARG 38 HA -0.03 0.13 0.33 -0.75 4.34 4.02 1nbiA1 ARG 38 HB2 -0.01 -0.06 0.07 -0.04 1.90 1.86 1nbiA1 ARG 38 HB3 -0.02 0.08 -0.00 -0.04 1.80 1.81 1nbiA1 ARG 38 HG2 -0.01 0.06 0.03 -0.04 1.67 1.71 1nbiA1 ARG 38 HG3 -0.01 0.06 0.04 -0.04 1.67 1.72 1nbiA1 ARG 38 HD2 0.00 0.09 0.04 -0.04 3.22 3.31 1nbiA1 ARG 38 HD3 0.00 -0.15 0.09 -0.04 3.22 3.12 1nbiA1 SER 39 H -0.03 -0.03 -0.55 -0.55 8.46 7.32 1nbiA1 SER 39 HA -0.05 0.12 0.53 -0.75 4.49 4.34 1nbiA1 SER 39 HB2 -0.02 -0.00 0.03 -0.04 3.95 3.91 1nbiA1 SER 39 HB3 -0.02 -0.02 0.07 -0.04 3.93 3.91 1nbiA1 ARG 40 H -0.03 0.51 -0.02 -0.55 8.46 8.37 1nbiA1 ARG 40 HA -0.02 0.13 0.45 -0.75 4.34 4.14 1nbiA1 ARG 40 HB2 -0.03 0.12 0.12 -0.04 1.90 2.07 1nbiA1 ARG 40 HB3 -0.02 0.25 0.25 -0.04 1.80 2.24 1nbiA1 ARG 40 HG2 0.02 -0.12 -0.00 -0.04 1.67 1.53 1nbiA1 ARG 40 HG3 0.05 0.06 -0.62 -0.04 1.67 1.12 1nbiA1 ARG 40 HD2 -0.00 0.15 0.11 -0.04 3.22 3.44 1nbiA1 ARG 40 HD3 -0.00 -0.04 -0.00 -0.04 3.22 3.14 1nbiA1 THR 41 H -0.08 0.71 -0.19 -0.55 8.28 8.17 1nbiA1 THR 41 HA -0.45 0.02 0.38 -0.75 4.39 3.59 1nbiA1 THR 41 HB -0.08 0.14 0.05 -0.04 4.32 4.39 1nbiA1 THR 41 HG23 -0.11 0.01 -0.19 -0.04 1.22 0.88 1nbiA1 ALA 42 H -0.13 0.15 -0.47 -0.55 8.40 7.40 1nbiA1 ALA 42 HA -0.13 -0.06 0.40 -0.75 4.34 3.80 1nbiA1 ALA 42 HB3 -0.07 0.07 0.18 -0.04 1.41 1.55 1nbiA1 GLU 43 H -0.15 0.39 -0.17 -0.55 8.60 8.13 1nbiA1 GLU 43 HA -0.10 -0.01 0.51 -0.75 4.29 3.94 1nbiA1 GLU 43 HB2 -0.02 0.23 0.10 -0.04 2.09 2.36 1nbiA1 GLU 43 HB3 0.02 -0.08 0.04 -0.04 1.99 1.94 1nbiA1 GLU 43 HG2 -0.00 -0.04 0.03 -0.04 2.34 2.29 1nbiA1 GLU 43 HG3 -0.04 -0.03 0.04 -0.04 2.34 2.28 1nbiA1 TYR 44 H -0.16 0.14 0.16 -0.55 8.29 7.87 1nbiA1 TYR 44 HA -0.37 -0.07 0.34 -0.75 4.56 3.70 1nbiA1 TYR 44 HB2 -1.86 -0.09 0.09 -0.04 3.06 1.16 1nbiA1 TYR 44 HB3 -2.06 -0.02 -0.11 -0.04 2.98 0.75 1nbiA1 TYR 44 HD2 -0.20 -0.13 -0.26 -0.04 7.15 6.52 1nbiA1 TYR 44 HE2 0.02 0.01 -0.14 -0.04 6.85 6.70 1nbiA1 LYS 45 H -0.33 0.48 -0.73 -0.55 8.42 7.29 1nbiA1 LYS 45 HA -0.20 0.00 0.40 -0.75 4.32 3.77 1nbiA1 LYS 45 HB2 -0.31 0.77 0.17 -0.04 1.87 2.46 1nbiA1 LYS 45 HB3 -0.15 -0.08 0.11 -0.04 1.79 1.63 1nbiA1 LYS 45 HG2 -0.09 -0.11 -0.06 -0.04 1.46 1.17 1nbiA1 LYS 45 HG3 -0.14 -0.02 -0.03 -0.04 1.46 1.23 1nbiA1 LYS 45 HD2 -0.08 0.02 -0.06 -0.04 1.69 1.53 1nbiA1 LYS 45 HD3 -0.05 -0.03 -0.14 -0.04 1.68 1.43 1nbiA1 LYS 45 HE2 -0.07 -0.02 -0.07 -0.04 2.99 2.79 1nbiA1 LYS 45 HE3 -0.06 -0.01 -0.07 -0.04 2.99 2.81 1nbiA1 ALA 46 H -0.05 0.21 -0.04 -0.55 8.40 7.98 1nbiA1 ALA 46 HA 0.00 0.12 0.35 -0.75 4.34 4.06 1nbiA1 ALA 46 HB3 0.02 0.02 0.05 -0.04 1.41 1.45 1nbiA1 TRP 47 H 0.20 0.01 -0.48 -0.55 7.97 7.16 1nbiA1 TRP 47 HA 0.00 0.12 0.46 -0.75 4.62 4.44 1nbiA1 TRP 47 HB2 -0.01 0.04 0.05 -0.04 3.23 3.27 1nbiA1 TRP 47 HB3 -0.11 -0.03 0.08 -0.04 3.23 3.13 1nbiA1 TRP 47 HD1 0.07 0.04 -0.04 -0.04 7.22 7.25 1nbiA1 TRP 47 HE1 0.10 0.02 -0.11 -0.04 10.20 10.18 1nbiA1 TRP 47 HE3 -0.03 0.10 -0.07 -0.04 7.59 7.55 1nbiA1 TRP 47 HZ2 0.10 0.04 -0.12 -0.04 7.44 7.42 1nbiA1 TRP 47 HZ3 0.17 -0.02 -0.09 -0.04 7.13 7.15 1nbiA1 TRP 47 HH2 0.13 -0.00 -0.14 -0.04 7.19 7.14 1nbiA1 LEU 48 H 0.39 0.60 -0.08 -0.55 8.37 8.74 1nbiA1 LEU 48 HA -0.58 0.01 0.41 -0.75 4.35 3.43 1nbiA1 LEU 48 HB2 0.56 0.01 0.11 -0.04 1.64 2.28 1nbiA1 LEU 48 HB3 0.14 0.09 0.13 -0.04 1.64 1.96 1nbiA1 LEU 48 HG -0.05 0.05 -0.23 -0.04 1.64 1.37 1nbiA1 LEU 48 HD13 0.05 -0.02 -0.05 -0.04 0.93 0.87 1nbiA1 LEU 48 HD23 0.20 -0.02 -0.08 -0.04 0.89 0.95 1nbiA1 LEU 49 H -0.01 0.60 -0.04 -0.55 8.37 8.37 1nbiA1 LEU 49 HA -0.01 0.04 0.31 -0.75 4.35 3.94 1nbiA1 LEU 49 HB2 0.00 0.19 0.11 -0.04 1.64 1.90 1nbiA1 LEU 49 HB3 0.06 0.01 -0.09 -0.04 1.64 1.58 1nbiA1 LEU 49 HG 0.14 0.06 -0.00 -0.04 1.64 1.79 1nbiA1 LEU 49 HD13 -0.13 -0.01 -0.06 -0.04 0.93 0.69 1nbiA1 LEU 49 HD23 0.00 -0.00 -0.08 -0.04 0.89 0.77 1nbiA1 GLY 50 H -0.08 0.19 -0.74 -0.55 8.43 7.25 1nbiA1 GLY 50 HA2 -0.02 0.06 0.49 -0.51 4.01 4.03 1nbiA1 GLY 50 HA3 -0.08 0.08 0.32 -0.51 4.01 3.82 1nbiA1 LEU 51 H -0.46 0.72 0.13 -0.55 8.37 8.22 1nbiA1 LEU 51 HA -0.13 0.00 0.33 -0.75 4.35 3.80 1nbiA1 LEU 51 HB2 -0.76 -0.05 0.08 -0.04 1.64 0.87 1nbiA1 LEU 51 HB3 -0.97 0.06 0.15 -0.04 1.64 0.83 1nbiA1 LEU 51 HG -0.39 0.06 -0.43 -0.04 1.64 0.83 1nbiA1 LEU 51 HD13 -0.29 -0.00 -0.06 -0.04 0.93 0.54 1nbiA1 LEU 51 HD23 -0.54 -0.03 -0.11 -0.04 0.89 0.17 1nbiA1 LEU 52 H -0.18 0.71 -0.30 -0.55 8.37 8.05 1nbiA1 LEU 52 HA -0.05 0.02 0.34 -0.75 4.35 3.91 1nbiA1 LEU 52 HB2 0.05 0.09 0.00 -0.04 1.64 1.74 1nbiA1 LEU 52 HB3 0.22 0.03 -0.11 -0.04 1.64 1.74 1nbiA1 LEU 52 HG -0.16 -0.01 -0.08 -0.04 1.64 1.34 1nbiA1 LEU 52 HD13 -0.33 -0.03 -0.25 -0.04 0.93 0.27 1nbiA1 LEU 52 HD23 -0.06 -0.02 -0.16 -0.04 0.89 0.61 1nbiA1 ARG 53 H 0.05 0.37 -0.30 -0.55 8.46 8.03 1nbiA1 ARG 53 HA 0.06 0.05 0.69 -0.75 4.34 4.39 1nbiA1 ARG 53 HB2 0.04 0.19 0.31 -0.04 1.90 2.40 1nbiA1 ARG 53 HB3 0.00 -0.08 0.03 -0.04 1.80 1.71 1nbiA1 ARG 53 HG2 -0.05 -0.05 0.06 -0.04 1.67 1.58 1nbiA1 ARG 53 HG3 0.07 -0.01 0.02 -0.04 1.67 1.70 1nbiA1 ARG 53 HD2 0.10 0.27 0.06 -0.04 3.22 3.60 1nbiA1 ARG 53 HD3 0.01 -0.10 0.01 -0.04 3.22 3.10 1nbiA1 GLN 54 H 0.02 1.00 0.14 -0.55 8.47 9.09 1nbiA1 GLN 54 HA -0.03 -0.01 0.35 -0.75 4.36 3.92 1nbiA1 GLN 54 HB2 -0.02 -0.06 -0.02 -0.04 2.15 2.01 1nbiA1 GLN 54 HB3 0.11 0.04 0.03 -0.04 2.02 2.16 1nbiA1 GLN 54 HG2 -0.28 0.06 -0.12 -0.04 2.40 2.02 1nbiA1 GLN 54 HG3 -0.09 -0.03 0.07 -0.04 2.39 2.30 1nbiA1 GLN 54 HE21 -0.00 -0.06 -0.04 -0.04 6.97 6.83 1nbiA1 GLN 54 HE22 -0.02 0.01 -0.04 -0.04 7.69 7.59 1nbiA1 HIS 55 H 0.17 0.16 -0.89 -0.55 8.41 7.31 1nbiA1 HIS 55 HA -0.02 0.13 0.80 -0.75 4.63 4.79 1nbiA1 HIS 55 HB2 -0.03 0.05 -0.06 -0.04 3.26 3.18 1nbiA1 HIS 55 HB3 -0.02 0.06 0.10 -0.04 3.20 3.30 1nbiA1 HIS 55 HD2 -0.03 0.06 -0.01 -0.04 6.97 6.94 1nbiA1 HIS 55 HE1 -0.07 -0.11 -0.09 -0.04 7.75 7.43 1nbiA1 GLY 56 H 0.05 0.58 -0.33 -0.55 8.43 8.18 1nbiA1 GLY 56 HA2 0.04 -0.01 0.44 -0.51 4.01 3.97 1nbiA1 GLY 56 HA3 0.04 -0.06 0.34 -0.51 4.01 3.82 1nbiA1 CYS 57 H 0.10 0.52 0.17 -0.55 8.50 8.74 1nbiA1 CYS 57 HA 0.02 0.15 0.96 -0.75 4.58 4.96 1nbiA1 CYS 57 HB2 0.12 -0.08 -0.12 -0.04 2.97 2.85 1nbiA1 CYS 57 HB3 0.03 -0.15 -0.14 -0.04 2.97 2.66 1nbiA1 HIS 58 H -0.39 -0.00 0.20 -0.55 8.41 7.67 1nbiA1 HIS 58 HA 0.03 0.25 0.93 -0.75 4.63 5.09 1nbiA1 HIS 58 HB2 -0.01 -0.01 0.07 -0.04 3.26 3.28 1nbiA1 HIS 58 HB3 -0.06 0.08 -0.00 -0.04 3.20 3.18 1nbiA1 HIS 58 HD2 0.02 0.00 -0.04 -0.04 6.97 6.91 1nbiA1 HIS 58 HE1 0.00 0.07 0.05 -0.04 7.75 7.83 1nbiA1 ARG 59 H -0.57 -0.03 0.23 -0.55 8.46 7.53 1nbiA1 ARG 59 HA 0.11 0.30 0.74 -0.75 4.34 4.74 1nbiA1 ARG 59 HB2 -0.26 -0.09 0.35 -0.04 1.90 1.86 1nbiA1 ARG 59 HB3 0.04 0.04 0.20 -0.04 1.80 2.04 1nbiA1 ARG 59 HG2 0.09 0.06 0.05 -0.04 1.67 1.83 1nbiA1 ARG 59 HG3 -0.08 -0.02 0.09 -0.04 1.67 1.62 1nbiA1 ARG 59 HD2 -0.04 -0.00 0.05 -0.04 3.22 3.18 1nbiA1 ARG 59 HD3 -0.20 0.09 0.11 -0.04 3.22 3.18 1nbiA1 VAL 60 H 0.17 0.83 0.33 -0.55 8.24 9.02 1nbiA1 VAL 60 HA 0.09 0.32 1.17 -0.75 4.13 4.96 1nbiA1 VAL 60 HB 0.03 -0.06 -0.11 -0.04 2.12 1.94 1nbiA1 VAL 60 HG13 -0.05 -0.03 -0.32 -0.04 0.97 0.54 1nbiA1 VAL 60 HG23 0.09 0.03 -0.45 -0.04 0.95 0.57 1nbiA1 LEU 61 H -0.17 0.53 0.37 -0.55 8.37 8.56 1nbiA1 LEU 61 HA -0.19 0.34 1.02 -0.75 4.35 4.77 1nbiA1 LEU 61 HB2 -1.65 0.09 0.05 -0.04 1.64 0.09 1nbiA1 LEU 61 HB3 -1.09 0.05 0.16 -0.04 1.64 0.72 1nbiA1 LEU 61 HG -0.26 -0.20 -0.36 -0.04 1.64 0.77 1nbiA1 LEU 61 HD13 -0.16 -0.00 -0.08 -0.04 0.93 0.65 1nbiA1 LEU 61 HD23 -0.43 0.02 -0.10 -0.04 0.89 0.34 1nbiA1 ASP 62 H -0.02 0.50 0.27 -0.55 8.40 8.61 1nbiA1 ASP 62 HA -0.00 0.19 0.99 -0.75 4.63 5.05 1nbiA1 ASP 62 HB2 0.04 0.08 -0.08 -0.04 2.71 2.71 1nbiA1 ASP 62 HB3 0.11 -0.00 0.20 -0.04 2.70 2.97 1nbiA1 VAL 63 H 0.02 0.49 0.23 -0.55 8.24 8.43 1nbiA1 VAL 63 HA 0.17 0.12 0.54 -0.75 4.13 4.21 1nbiA1 VAL 63 HB 0.48 -0.09 0.07 -0.04 2.12 2.54 1nbiA1 VAL 63 HG13 0.00 0.04 -0.09 -0.04 0.97 0.88 1nbiA1 VAL 63 HG23 -0.12 0.04 -0.10 -0.04 0.95 0.73 1nbiA1 ALA 64 H 0.15 0.14 -0.22 -0.55 8.40 7.92 1nbiA1 ALA 64 HA 0.25 0.13 0.89 -0.75 4.34 4.85 1nbiA1 ALA 64 HB3 0.31 -0.01 0.07 -0.04 1.41 1.74 1nbiA1 CYS 65 H 0.08 0.72 -0.11 -0.55 8.50 8.64 1nbiA1 CYS 65 HA 0.11 -0.09 0.26 -0.75 4.58 4.12 1nbiA1 CYS 65 HB2 0.11 0.06 -0.03 -0.04 2.97 3.06 1nbiA1 CYS 65 HB3 0.02 0.02 -0.26 -0.04 2.97 2.72 1nbiA1 GLY 66 H -0.09 0.03 -0.37 -0.55 8.43 7.46 1nbiA1 GLY 66 HA2 -0.28 -0.04 0.22 -0.51 4.01 3.39 1nbiA1 GLY 66 HA3 -0.14 0.06 0.34 -0.51 4.01 3.76 1nbiA1 THR 67 H -0.04 0.12 0.16 -0.55 8.28 7.98 1nbiA1 THR 67 HA 0.11 0.20 0.42 -0.75 4.39 4.35 1nbiA1 THR 67 HB 0.18 0.09 0.02 -0.04 4.32 4.57 1nbiA1 THR 67 HG23 -0.04 0.00 0.04 -0.04 1.22 1.18 1nbiA1 GLY 68 H 0.14 0.45 -0.15 -0.55 8.43 8.32 1nbiA1 GLY 68 HA2 0.28 0.02 0.26 -0.51 4.01 4.06 1nbiA1 GLY 68 HA3 0.48 0.18 0.50 -0.51 4.01 4.67 1nbiA1 VAL 69 H 0.18 0.07 -0.03 -0.55 8.24 7.90 1nbiA1 VAL 69 HA 0.12 0.15 0.26 -0.75 4.13 3.91 1nbiA1 VAL 69 HB 0.19 -0.01 0.04 -0.04 2.12 2.30 1nbiA1 VAL 69 HG13 0.14 0.01 -0.07 -0.04 0.97 1.01 1nbiA1 VAL 69 HG23 0.09 0.03 -0.07 -0.04 0.95 0.96 1nbiA1 ASP 70 H 0.09 0.04 -0.18 -0.55 8.40 7.81 1nbiA1 ASP 70 HA 0.03 0.22 0.58 -0.75 4.63 4.70 1nbiA1 ASP 70 HB2 0.06 -0.05 -0.05 -0.04 2.71 2.62 1nbiA1 ASP 70 HB3 0.06 0.07 -0.08 -0.04 2.70 2.71 1nbiA1 SER 71 H 0.06 0.00 -0.24 -0.55 8.46 7.74 1nbiA1 SER 71 HA -0.09 0.08 0.30 -0.75 4.49 4.03 1nbiA1 SER 71 HB2 0.28 -0.06 0.09 -0.04 3.95 4.21 1nbiA1 SER 71 HB3 0.03 0.14 -0.09 -0.04 3.93 3.97 1nbiA1 ILE 72 H -0.21 0.55 -0.14 -0.55 8.25 7.89 1nbiA1 ILE 72 HA -0.83 0.04 0.26 -0.75 4.18 2.90 1nbiA1 ILE 72 HB -0.04 0.14 0.06 -0.04 1.89 2.01 1nbiA1 ILE 72 HG12 0.19 -0.00 -0.01 -0.04 1.49 1.62 1nbiA1 ILE 72 HG13 -0.82 -0.06 0.04 -0.04 1.21 0.32 1nbiA1 ILE 72 HG23 0.14 -0.01 -0.19 -0.04 0.93 0.83 1nbiA1 ILE 72 HD13 0.29 0.02 -0.05 -0.04 0.88 1.11 1nbiA1 MET 73 H -0.11 0.17 -0.56 -0.55 8.47 7.42 1nbiA1 MET 73 HA -0.07 0.00 0.32 -0.75 4.52 4.02 1nbiA1 MET 73 HB2 -0.05 0.02 0.12 -0.04 2.15 2.20 1nbiA1 MET 73 HB3 -0.08 0.23 0.19 -0.04 2.03 2.32 1nbiA1 MET 73 HG2 -0.11 0.02 -0.23 -0.04 2.63 2.27 1nbiA1 MET 73 HG3 -0.07 -0.02 -0.04 -0.04 2.56 2.39 1nbiA1 MET 73 HE3 -0.07 0.00 -0.01 -0.04 2.10 1.98 1nbiA1 LEU 74 H -0.20 0.51 -0.07 -0.55 8.37 8.07 1nbiA1 LEU 74 HA -0.31 0.02 0.27 -0.75 4.35 3.57 1nbiA1 LEU 74 HB2 -0.23 0.07 0.05 -0.04 1.64 1.49 1nbiA1 LEU 74 HB3 -0.39 -0.01 -0.10 -0.04 1.64 1.09 1nbiA1 LEU 74 HG -0.20 0.19 0.00 -0.04 1.64 1.59 1nbiA1 LEU 74 HD13 -0.23 -0.03 -0.18 -0.04 0.93 0.45 1nbiA1 LEU 74 HD23 -0.60 -0.01 -0.13 -0.04 0.89 0.10 1nbiA1 VAL 75 H -0.40 0.60 -0.23 -0.55 8.24 7.66 1nbiA1 VAL 75 HA -0.27 0.09 0.38 -0.75 4.13 3.57 1nbiA1 VAL 75 HB -0.97 0.08 0.13 -0.04 2.12 1.31 1nbiA1 VAL 75 HG13 -1.43 0.01 -0.28 -0.04 0.97 -0.78 1nbiA1 VAL 75 HG23 -1.13 0.01 -0.10 -0.04 0.95 -0.31 1nbiA1 GLU 76 H -0.25 0.78 -0.02 -0.55 8.60 8.57 1nbiA1 GLU 76 HA -0.02 -0.03 0.43 -0.75 4.29 3.91 1nbiA1 GLU 76 HB2 -0.03 0.19 0.21 -0.04 2.09 2.42 1nbiA1 GLU 76 HB3 0.03 -0.07 -0.00 -0.04 1.99 1.91 1nbiA1 GLU 76 HG2 0.23 -0.05 0.04 -0.04 2.34 2.52 1nbiA1 GLU 76 HG3 0.21 0.05 0.03 -0.04 2.34 2.59 1nbiA1 GLU 77 H 0.01 0.55 -0.17 -0.55 8.60 8.44 1nbiA1 GLU 77 HA 0.07 0.01 0.45 -0.75 4.29 4.07 1nbiA1 GLU 77 HB2 0.23 0.01 0.02 -0.04 2.09 2.31 1nbiA1 GLU 77 HB3 0.44 -0.03 0.12 -0.04 1.99 2.48 1nbiA1 GLU 77 HG2 0.03 0.03 -0.03 -0.04 2.34 2.32 1nbiA1 GLU 77 HG3 0.04 -0.10 -0.07 -0.04 2.34 2.17 1nbiA1 GLY 78 H 0.02 0.24 -1.19 -0.55 8.43 6.95 1nbiA1 GLY 78 HA2 -0.01 0.10 0.37 -0.51 4.01 3.95 1nbiA1 GLY 78 HA3 -0.03 -0.09 0.33 -0.51 4.01 3.71 1nbiA1 PHE 79 H 0.28 0.38 0.05 -0.55 8.34 8.50 1nbiA1 PHE 79 HA 0.02 0.17 0.84 -0.75 4.62 4.89 1nbiA1 PHE 79 HB2 -0.04 -0.13 -0.16 -0.04 3.15 2.78 1nbiA1 PHE 79 HB3 0.01 0.04 0.02 -0.04 3.06 3.09 1nbiA1 PHE 79 HD2 -0.02 0.08 -0.29 -0.04 7.28 7.01 1nbiA1 PHE 79 HE2 -0.03 -0.03 -0.10 -0.04 7.38 7.19 1nbiA1 PHE 79 HZ -0.03 -0.01 -0.01 -0.04 7.32 7.22 1nbiA1 SER 80 H 0.23 0.93 0.28 -0.55 8.46 9.35 1nbiA1 SER 80 HA 0.11 0.19 0.84 -0.75 4.49 4.88 1nbiA1 SER 80 HB2 0.15 -0.01 -0.01 -0.04 3.95 4.04 1nbiA1 SER 80 HB3 0.17 -0.11 0.11 -0.04 3.93 4.06 1nbiA1 VAL 81 H 0.10 0.30 -0.03 -0.55 8.24 8.05 1nbiA1 VAL 81 HA 0.13 0.59 1.15 -0.75 4.13 5.25 1nbiA1 VAL 81 HB 0.00 -0.03 -0.13 -0.04 2.12 1.92 1nbiA1 VAL 81 HG13 -0.13 0.03 -0.14 -0.04 0.97 0.70 1nbiA1 VAL 81 HG23 0.15 -0.06 -0.25 -0.04 0.95 0.75 1nbiA1 THR 82 H 0.14 0.53 0.34 -0.55 8.28 8.75 1nbiA1 THR 82 HA 0.20 0.14 0.90 -0.75 4.39 4.87 1nbiA1 THR 82 HB 0.16 0.04 0.04 -0.04 4.32 4.52 1nbiA1 THR 82 HG23 0.32 0.04 -0.13 -0.04 1.22 1.41 1nbiA1 SER 83 H 0.15 0.92 0.31 -0.55 8.46 9.30 1nbiA1 SER 83 HA 0.07 -0.01 1.26 -0.75 4.49 5.05 1nbiA1 SER 83 HB2 0.17 -0.05 0.00 -0.04 3.95 4.03 1nbiA1 SER 83 HB3 0.20 -0.14 0.15 -0.04 3.93 4.10 1nbiA1 VAL 84 H 0.04 0.62 0.36 -0.55 8.24 8.71 1nbiA1 VAL 84 HA -0.03 0.45 1.07 -0.75 4.13 4.88 1nbiA1 VAL 84 HB -0.01 -0.09 -0.15 -0.04 2.12 1.83 1nbiA1 VAL 84 HG13 0.01 0.02 -0.37 -0.04 0.97 0.59 1nbiA1 VAL 84 HG23 0.06 -0.01 -0.17 -0.04 0.95 0.79 1nbiA1 ASP 85 H -0.08 0.43 0.34 -0.55 8.40 8.55 1nbiA1 ASP 85 HA -0.16 0.15 0.54 -0.75 4.63 4.40 1nbiA1 ASP 85 HB2 -0.08 -0.02 -0.10 -0.04 2.71 2.47 1nbiA1 ASP 85 HB3 -0.12 0.12 -0.10 -0.04 2.70 2.55 1nbiA1 ALA 86 H -0.40 0.07 0.25 -0.55 8.40 7.77 1nbiA1 ALA 86 HA -0.21 0.17 0.61 -0.75 4.34 4.16 1nbiA1 ALA 86 HB3 -0.37 -0.02 0.15 -0.04 1.41 1.13 1nbiA1 SER 87 H -0.30 0.05 0.03 -0.55 8.46 7.69 1nbiA1 SER 87 HA -0.13 0.20 0.81 -0.75 4.49 4.61 1nbiA1 SER 87 HB2 -0.19 0.01 0.07 -0.04 3.95 3.80 1nbiA1 SER 87 HB3 -0.34 0.00 0.17 -0.04 3.93 3.72 1nbiA1 ASP 88 H -0.09 0.29 0.18 -0.55 8.40 8.22 1nbiA1 ASP 88 HA -0.10 0.13 0.47 -0.75 4.63 4.38 1nbiA1 ASP 88 HB2 -0.08 0.08 0.05 -0.04 2.71 2.72 1nbiA1 ASP 88 HB3 -0.08 0.08 0.07 -0.04 2.70 2.73 1nbiA1 LYS 89 H -0.06 0.01 -0.19 -0.55 8.42 7.63 1nbiA1 LYS 89 HA -0.02 0.18 0.36 -0.75 4.32 4.09 1nbiA1 LYS 89 HB2 -0.01 -0.03 0.14 -0.04 1.87 1.93 1nbiA1 LYS 89 HB3 0.02 -0.08 0.01 -0.04 1.79 1.70 1nbiA1 LYS 89 HG2 0.03 -0.21 0.10 -0.04 1.46 1.34 1nbiA1 LYS 89 HG3 0.04 0.07 0.08 -0.04 1.46 1.61 1nbiA1 LYS 89 HD2 -0.01 -0.10 0.13 -0.04 1.69 1.67 1nbiA1 LYS 89 HD3 0.00 0.19 0.04 -0.04 1.68 1.87 1nbiA1 LYS 89 HE2 -0.02 -0.02 0.01 -0.04 2.99 2.92 1nbiA1 LYS 89 HE3 -0.02 -0.00 0.03 -0.04 2.99 2.95 1nbiA1 MET 90 H -0.09 0.01 -0.33 -0.55 8.47 7.50 1nbiA1 MET 90 HA 0.08 0.13 0.42 -0.75 4.52 4.39 1nbiA1 MET 90 HB2 -0.26 0.05 0.03 -0.04 2.15 1.94 1nbiA1 MET 90 HB3 -0.28 -0.07 -0.26 -0.04 2.03 1.38 1nbiA1 MET 90 HG2 -0.18 -0.06 -0.03 -0.04 2.63 2.32 1nbiA1 MET 90 HG3 -0.72 -0.03 0.01 -0.04 2.56 1.78 1nbiA1 MET 90 HE3 -1.25 -0.02 -0.01 -0.04 2.10 0.78 1nbiA1 LEU 91 H -0.10 0.40 -0.07 -0.55 8.37 8.05 1nbiA1 LEU 91 HA -0.05 0.14 0.29 -0.75 4.35 3.97 1nbiA1 LEU 91 HB2 -0.10 0.08 0.12 -0.04 1.64 1.70 1nbiA1 LEU 91 HB3 -0.10 0.08 -0.11 -0.04 1.64 1.47 1nbiA1 LEU 91 HG -0.12 0.04 -0.17 -0.04 1.64 1.34 1nbiA1 LEU 91 HD13 -0.09 -0.00 -0.13 -0.04 0.93 0.67 1nbiA1 LEU 91 HD23 -0.10 0.05 -0.30 -0.04 0.89 0.50 1nbiA1 LYS 92 H -0.06 0.53 -0.62 -0.55 8.42 7.71 1nbiA1 LYS 92 HA -0.14 -0.02 0.25 -0.75 4.32 3.66 1nbiA1 LYS 92 HB2 -0.16 -0.02 0.08 -0.04 1.87 1.72 1nbiA1 LYS 92 HB3 -0.19 0.30 0.05 -0.04 1.79 1.91 1nbiA1 LYS 92 HG2 -0.54 -0.02 -0.42 -0.04 1.46 0.44 1nbiA1 LYS 92 HG3 -0.27 -0.04 -0.02 -0.04 1.46 1.10 1nbiA1 LYS 92 HD2 -0.84 0.08 -0.02 -0.04 1.69 0.87 1nbiA1 LYS 92 HD3 -0.56 -0.03 -0.06 -0.04 1.68 1.00 1nbiA1 LYS 92 HE2 -0.16 -0.02 -0.01 -0.04 2.99 2.77 1nbiA1 LYS 92 HE3 -0.09 -0.03 0.04 -0.04 2.99 2.86 1nbiA1 TYR 93 H 0.14 0.56 -0.36 -0.55 8.29 8.09 1nbiA1 TYR 93 HA 0.04 0.04 0.57 -0.75 4.56 4.45 1nbiA1 TYR 93 HB2 0.04 0.03 0.16 -0.04 3.06 3.25 1nbiA1 TYR 93 HB3 0.09 -0.03 0.06 -0.04 2.98 3.05 1nbiA1 TYR 93 HD2 0.02 0.03 0.11 -0.04 7.15 7.28 1nbiA1 TYR 93 HE2 0.02 -0.02 -0.03 -0.04 6.85 6.78 1nbiA1 ALA 94 H 0.12 0.24 0.01 -0.55 8.40 8.22 1nbiA1 ALA 94 HA 0.35 0.17 0.40 -0.75 4.34 4.51 1nbiA1 ALA 94 HB3 -0.03 -0.02 -0.08 -0.04 1.41 1.24 1nbiA1 LEU 95 H -0.08 0.57 -0.19 -0.55 8.37 8.11 1nbiA1 LEU 95 HA -0.15 0.01 0.23 -0.75 4.35 3.69 1nbiA1 LEU 95 HB2 -0.10 0.16 0.01 -0.04 1.64 1.67 1nbiA1 LEU 95 HB3 -0.08 -0.01 -0.10 -0.04 1.64 1.41 1nbiA1 LEU 95 HG -0.12 -0.01 -0.06 -0.04 1.64 1.41 1nbiA1 LEU 95 HD13 -0.22 0.00 -0.06 -0.04 0.93 0.61 1nbiA1 LEU 95 HD23 -0.13 0.02 -0.26 -0.04 0.89 0.48 1nbiA1 LYS 96 H 0.01 0.35 -0.21 -0.55 8.42 8.02 1nbiA1 LYS 96 HA 0.09 -0.00 0.39 -0.75 4.32 4.04 1nbiA1 LYS 96 HB2 0.07 0.12 0.22 -0.04 1.87 2.25 1nbiA1 LYS 96 HB3 0.10 -0.06 -0.00 -0.04 1.79 1.79 1nbiA1 LYS 96 HG2 -0.02 -0.04 0.07 -0.04 1.46 1.42 1nbiA1 LYS 96 HG3 -0.11 0.15 0.09 -0.04 1.46 1.55 1nbiA1 LYS 96 HD2 -0.08 -0.02 0.01 -0.04 1.69 1.56 1nbiA1 LYS 96 HD3 0.04 -0.02 0.02 -0.04 1.68 1.67 1nbiA1 LYS 96 HE2 -0.02 -0.02 0.00 -0.04 2.99 2.91 1nbiA1 LYS 96 HE3 -0.07 -0.00 0.00 -0.04 2.99 2.88 1nbiA1 GLU 97 H 0.20 0.56 -0.14 -0.55 8.60 8.68 1nbiA1 GLU 97 HA 0.12 -0.03 0.46 -0.75 4.29 4.08 1nbiA1 GLU 97 HB2 0.25 0.03 0.16 -0.04 2.09 2.49 1nbiA1 GLU 97 HB3 0.51 0.11 0.18 -0.04 1.99 2.75 1nbiA1 GLU 97 HG2 0.19 -0.03 -0.03 -0.04 2.34 2.44 1nbiA1 GLU 97 HG3 -0.03 -0.02 -0.13 -0.04 2.34 2.11 1nbiA1 ARG 98 H 0.40 0.48 -0.02 -0.55 8.46 8.76 1nbiA1 ARG 98 HA 0.61 -0.02 0.29 -0.75 4.34 4.47 1nbiA1 ARG 98 HB2 0.17 -0.05 0.01 -0.04 1.90 1.99 1nbiA1 ARG 98 HB3 0.18 0.07 -0.02 -0.04 1.80 1.99 1nbiA1 ARG 98 HG2 0.46 0.07 -0.01 -0.04 1.67 2.15 1nbiA1 ARG 98 HG3 0.99 -0.12 0.04 -0.04 1.67 2.54 1nbiA1 ARG 98 HD2 0.18 0.21 0.04 -0.04 3.22 3.60 1nbiA1 ARG 98 HD3 -0.20 -0.09 -0.11 -0.04 3.22 2.78 1nbiA1 TRP 99 H 0.32 0.39 -0.52 -0.55 7.97 7.62 1nbiA1 TRP 99 HA 0.04 0.07 0.45 -0.75 4.62 4.44 1nbiA1 TRP 99 HB2 0.00 0.02 0.06 -0.04 3.23 3.28 1nbiA1 TRP 99 HB3 0.01 0.13 0.14 -0.04 3.23 3.47 1nbiA1 TRP 99 HD1 0.00 -0.00 -0.13 -0.04 7.22 7.05 1nbiA1 TRP 99 HE1 0.00 -0.04 -0.03 -0.04 10.20 10.09 1nbiA1 TRP 99 HE3 0.01 0.05 -0.01 -0.04 7.59 7.60 1nbiA1 TRP 99 HZ2 0.00 -0.03 -0.01 -0.04 7.44 7.37 1nbiA1 TRP 99 HZ3 0.01 0.02 -0.00 -0.04 7.13 7.12 1nbiA1 TRP 99 HH2 0.01 -0.02 -0.00 -0.04 7.19 7.14 1nbiA1 ASN 100 H 0.16 0.55 0.10 -0.55 8.53 8.79 1nbiA1 ASN 100 HA -0.07 -0.01 0.48 -0.75 4.76 4.41 1nbiA1 ASN 100 HB2 -0.01 0.08 0.19 -0.04 2.88 3.09 1nbiA1 ASN 100 HB3 -0.02 -0.08 0.08 -0.04 2.79 2.73 1nbiA1 ASN 100 HD21 0.09 -0.05 0.01 -0.04 7.03 7.04 1nbiA1 ASN 100 HD22 0.05 -0.04 0.02 -0.04 7.74 7.73 1nbiA1 ARG 101 H -0.12 0.66 -0.31 -0.55 8.46 8.14 1nbiA1 ARG 101 HA -0.18 0.08 0.73 -0.75 4.34 4.21 1nbiA1 ARG 101 HB2 -0.79 0.04 0.07 -0.04 1.90 1.19 1nbiA1 ARG 101 HB3 -0.49 -0.09 0.14 -0.04 1.80 1.32 1nbiA1 ARG 101 HG2 -0.29 -0.07 -0.09 -0.04 1.67 1.17 1nbiA1 ARG 101 HG3 -0.32 0.54 0.04 -0.04 1.67 1.89 1nbiA1 ARG 101 HD2 -0.43 -0.06 -0.05 -0.04 3.22 2.64 1nbiA1 ARG 101 HD3 -1.74 -0.01 -0.11 -0.04 3.22 1.31 1nbiA1 ARG 102 H -0.29 0.51 -0.68 -0.55 8.46 7.45 1nbiA1 ARG 102 HA -0.01 0.14 0.33 -0.75 4.34 4.05 1nbiA1 ARG 102 HB2 -0.29 -0.03 0.13 -0.04 1.90 1.67 1nbiA1 ARG 102 HB3 -0.78 0.48 0.28 -0.04 1.80 1.74 1nbiA1 ARG 102 HG2 -0.36 -0.03 -0.44 -0.04 1.67 0.80 1nbiA1 ARG 102 HG3 -0.35 -0.04 -0.04 -0.04 1.67 1.19 1nbiA1 ARG 102 HD2 -0.75 -0.09 -0.03 -0.04 3.22 2.31 1nbiA1 ARG 102 HD3 -2.58 -0.04 0.03 -0.04 3.22 0.58 1nbiA1 LYS 103 H -0.16 0.10 -0.44 -0.55 8.42 7.37 1nbiA1 LYS 103 HA -0.08 0.10 0.42 -0.75 4.32 4.01 1nbiA1 LYS 103 HB2 -0.09 0.00 0.02 -0.04 1.87 1.77 1nbiA1 LYS 103 HB3 -0.05 -0.03 0.03 -0.04 1.79 1.70 1nbiA1 LYS 103 HG2 -0.08 -0.02 0.02 -0.04 1.46 1.34 1nbiA1 LYS 103 HG3 -0.16 0.01 -0.05 -0.04 1.46 1.21 1nbiA1 LYS 103 HD2 -0.13 0.08 0.05 -0.04 1.69 1.65 1nbiA1 LYS 103 HD3 -0.08 -0.04 0.02 -0.04 1.68 1.54 1nbiA1 LYS 103 HE2 -0.19 0.06 0.03 -0.04 2.99 2.85 1nbiA1 LYS 103 HE3 -0.09 -0.04 0.02 -0.04 2.99 2.84 1nbiA1 GLU 104 H -0.00 0.40 -0.36 -0.55 8.60 8.09 1nbiA1 GLU 104 HA 0.05 0.11 0.57 -0.75 4.29 4.27 1nbiA1 GLU 104 HB2 0.19 0.24 0.27 -0.04 2.09 2.75 1nbiA1 GLU 104 HB3 0.23 -0.11 0.09 -0.04 1.99 2.17 1nbiA1 GLU 104 HG2 0.02 0.02 0.02 -0.04 2.34 2.36 1nbiA1 GLU 104 HG3 -0.04 -0.03 0.06 -0.04 2.34 2.29 1nbiA1 PRO 105 HA 0.05 0.09 0.30 -0.51 4.44 4.37 1nbiA1 PRO 105 HB2 0.03 0.04 -0.02 -0.04 2.28 2.29 1nbiA1 PRO 105 HB3 0.03 0.04 0.10 -0.04 2.02 2.14 1nbiA1 PRO 105 HG2 0.03 -0.02 0.11 -0.04 2.03 2.12 1nbiA1 PRO 105 HG3 0.02 0.04 0.12 -0.04 2.03 2.17 1nbiA1 PRO 105 HD2 0.04 0.01 0.38 -0.04 3.68 4.06 1nbiA1 PRO 105 HD3 0.02 0.35 0.33 -0.04 3.65 4.31 1nbiA1 ALA 106 H 0.07 0.06 -0.29 -0.55 8.40 7.69 1nbiA1 ALA 106 HA 0.00 0.10 0.44 -0.75 4.34 4.12 1nbiA1 ALA 106 HB3 -0.05 0.02 0.07 -0.04 1.41 1.41 1nbiA1 PHE 107 H 0.27 0.15 -0.05 -0.55 8.34 8.16 1nbiA1 PHE 107 HA 0.19 -0.05 0.41 -0.75 4.62 4.41 1nbiA1 PHE 107 HB2 0.06 0.19 0.22 -0.04 3.15 3.58 1nbiA1 PHE 107 HB3 0.16 0.08 -0.06 -0.04 3.06 3.19 1nbiA1 PHE 107 HD2 0.24 -0.01 0.02 -0.04 7.28 7.48 1nbiA1 PHE 107 HE2 -0.17 -0.04 -0.04 -0.04 7.38 7.09 1nbiA1 PHE 107 HZ -0.17 -0.04 -0.02 -0.04 7.32 7.04 1nbiA1 ASP 108 H 0.17 0.38 -0.32 -0.55 8.40 8.09 1nbiA1 ASP 108 HA 0.14 0.03 0.40 -0.75 4.63 4.45 1nbiA1 ASP 108 HB2 0.06 0.17 -0.03 -0.04 2.71 2.87 1nbiA1 ASP 108 HB3 0.08 0.07 -0.01 -0.04 2.70 2.80 1nbiA1 LYS 109 H 0.13 0.38 -0.58 -0.55 8.42 7.79 1nbiA1 LYS 109 HA 0.11 0.13 0.83 -0.75 4.32 4.63 1nbiA1 LYS 109 HB2 0.08 0.09 0.08 -0.04 1.87 2.08 1nbiA1 LYS 109 HB3 0.08 -0.11 0.13 -0.04 1.79 1.85 1nbiA1 LYS 109 HG2 0.06 -0.08 -0.11 -0.04 1.46 1.29 1nbiA1 LYS 109 HG3 0.07 0.36 0.04 -0.04 1.46 1.89 1nbiA1 LYS 109 HD2 0.04 0.01 0.01 -0.04 1.69 1.71 1nbiA1 LYS 109 HD3 0.04 -0.08 -0.01 -0.04 1.68 1.59 1nbiA1 LYS 109 HE2 0.02 -0.08 -0.04 -0.04 2.99 2.85 1nbiA1 LYS 109 HE3 0.03 -0.03 -0.03 -0.04 2.99 2.92 1nbiA1 TRP 110 H 0.31 0.43 -0.21 -0.55 7.97 7.95 1nbiA1 TRP 110 HA -0.01 0.09 0.56 -0.75 4.62 4.50 1nbiA1 TRP 110 HB2 -0.13 -0.05 0.12 -0.04 3.23 3.13 1nbiA1 TRP 110 HB3 0.11 0.10 0.15 -0.04 3.23 3.55 1nbiA1 TRP 110 HD1 0.01 0.22 0.12 -0.04 7.22 7.52 1nbiA1 TRP 110 HE1 0.02 -0.14 -0.10 -0.04 10.20 9.93 1nbiA1 TRP 110 HE3 0.44 0.07 -0.03 -0.04 7.59 8.04 1nbiA1 TRP 110 HZ2 0.07 -0.16 -0.05 -0.04 7.44 7.25 1nbiA1 TRP 110 HZ3 0.28 -0.01 0.00 -0.04 7.13 7.36 1nbiA1 TRP 110 HH2 0.14 0.02 0.04 -0.04 7.19 7.35 1nbiA1 VAL 111 H 0.39 0.41 0.40 -0.55 8.24 8.89 1nbiA1 VAL 111 HA -0.05 0.23 0.97 -0.75 4.13 4.52 1nbiA1 VAL 111 HB 0.13 -0.07 0.27 -0.04 2.12 2.40 1nbiA1 VAL 111 HG13 0.02 -0.03 -0.24 -0.04 0.97 0.68 1nbiA1 VAL 111 HG23 0.09 0.07 -0.06 -0.04 0.95 1.00 1nbiA1 ILE 112 H -0.19 0.30 0.13 -0.55 8.25 7.94 1nbiA1 ILE 112 HA -0.22 0.34 1.00 -0.75 4.18 4.56 1nbiA1 ILE 112 HB -0.34 0.01 0.05 -0.04 1.89 1.57 1nbiA1 ILE 112 HG12 -1.21 0.04 -0.31 -0.04 1.49 -0.03 1nbiA1 ILE 112 HG13 -1.11 0.07 -0.57 -0.04 1.21 -0.44 1nbiA1 ILE 112 HG23 -0.25 -0.03 -0.14 -0.04 0.93 0.47 1nbiA1 ILE 112 HD13 -1.47 -0.02 -0.26 -0.04 0.88 -0.91 1nbiA1 GLU 113 H -0.08 0.53 0.28 -0.55 8.60 8.79 1nbiA1 GLU 113 HA -0.07 0.14 0.83 -0.75 4.29 4.43 1nbiA1 GLU 113 HB2 -0.02 -0.02 -0.10 -0.04 2.09 1.91 1nbiA1 GLU 113 HB3 -0.03 0.11 0.04 -0.04 1.99 2.07 1nbiA1 GLU 113 HG2 -0.02 -0.05 -0.30 -0.04 2.34 1.93 1nbiA1 GLU 113 HG3 -0.00 0.06 -0.04 -0.04 2.34 2.31 1nbiA1 GLU 114 H -0.06 0.16 0.16 -0.55 8.60 8.32 1nbiA1 GLU 114 HA -0.09 0.19 0.76 -0.75 4.29 4.40 1nbiA1 GLU 114 HB2 -0.06 0.02 0.16 -0.04 2.09 2.17 1nbiA1 GLU 114 HB3 -0.07 -0.01 -0.00 -0.04 1.99 1.87 1nbiA1 GLU 114 HG2 -0.09 -0.02 -0.07 -0.04 2.34 2.12 1nbiA1 GLU 114 HG3 -0.09 -0.01 -0.09 -0.04 2.34 2.11 1nbiA1 ALA 115 H -0.10 0.59 0.11 -0.55 8.40 8.45 1nbiA1 ALA 115 HA -0.04 0.12 0.40 -0.75 4.34 4.07 1nbiA1 ALA 115 HB3 0.00 0.04 -0.25 -0.04 1.41 1.17 1nbiA1 ASN 116 H -0.03 0.27 -0.01 -0.55 8.53 8.21 1nbiA1 ASN 116 HA -0.30 0.16 1.01 -0.75 4.76 4.87 1nbiA1 ASN 116 HB2 -0.13 0.09 -0.09 -0.04 2.88 2.72 1nbiA1 ASN 116 HB3 -0.05 -0.01 0.07 -0.04 2.79 2.76 1nbiA1 ASN 116 HD21 -0.12 0.04 -0.00 -0.04 7.03 6.91 1nbiA1 ASN 116 HD22 -0.12 0.06 -0.01 -0.04 7.74 7.62 1nbiA1 TRP 117 H -0.41 0.20 0.09 -0.55 7.97 7.30 1nbiA1 TRP 117 HA 0.02 0.13 0.29 -0.75 4.62 4.31 1nbiA1 TRP 117 HB2 0.05 -0.06 0.11 -0.04 3.23 3.29 1nbiA1 TRP 117 HB3 0.11 0.09 0.01 -0.04 3.23 3.40 1nbiA1 TRP 117 HD1 0.01 0.01 -0.04 -0.04 7.22 7.16 1nbiA1 TRP 117 HE1 -0.00 0.73 0.11 -0.04 10.20 10.99 1nbiA1 TRP 117 HE3 -0.02 0.03 0.03 -0.04 7.59 7.58 1nbiA1 TRP 117 HZ2 -0.00 -0.02 -0.02 -0.04 7.44 7.36 1nbiA1 TRP 117 HZ3 -0.04 0.06 -0.10 -0.04 7.13 7.00 1nbiA1 TRP 117 HH2 0.04 -0.14 -0.32 -0.04 7.19 6.73 1nbiA1 LEU 118 H 0.15 0.02 -0.25 -0.55 8.37 7.74 1nbiA1 LEU 118 HA 0.14 0.08 0.32 -0.75 4.35 4.13 1nbiA1 LEU 118 HB2 0.05 -0.09 0.05 -0.04 1.64 1.61 1nbiA1 LEU 118 HB3 0.05 0.08 -0.10 -0.04 1.64 1.63 1nbiA1 LEU 118 HG 0.06 0.03 0.03 -0.04 1.64 1.72 1nbiA1 LEU 118 HD13 0.14 -0.02 0.02 -0.04 0.93 1.03 1nbiA1 LEU 118 HD23 0.04 -0.01 0.01 -0.04 0.89 0.90 1nbiA1 THR 119 H 0.05 0.31 -0.20 -0.55 8.28 7.89 1nbiA1 THR 119 HA 0.04 0.27 0.96 -0.75 4.39 4.90 1nbiA1 THR 119 HB 0.02 0.01 0.16 -0.04 4.32 4.47 1nbiA1 THR 119 HG23 0.01 -0.00 -0.13 -0.04 1.22 1.06 1nbiA1 LEU 120 H 0.10 0.43 -0.24 -0.55 8.37 8.12 1nbiA1 LEU 120 HA 0.07 -0.11 0.24 -0.75 4.35 3.80 1nbiA1 LEU 120 HB2 0.17 -0.00 0.02 -0.04 1.64 1.78 1nbiA1 LEU 120 HB3 0.09 0.08 -0.05 -0.04 1.64 1.72 1nbiA1 LEU 120 HG 0.08 0.10 -0.18 -0.04 1.64 1.59 1nbiA1 LEU 120 HD13 0.18 -0.06 -0.24 -0.04 0.93 0.77 1nbiA1 LEU 120 HD23 0.07 0.05 -0.24 -0.04 0.89 0.73 1nbiA1 ASP 121 H 0.05 0.12 -0.30 -0.55 8.40 7.72 1nbiA1 ASP 121 HA 0.04 0.10 0.26 -0.75 4.63 4.27 1nbiA1 ASP 121 HB2 0.03 0.03 -0.08 -0.04 2.71 2.65 1nbiA1 ASP 121 HB3 0.03 0.04 0.06 -0.04 2.70 2.79 1nbiA1 LYS 122 H 0.03 0.24 -0.39 -0.55 8.42 7.75 1nbiA1 LYS 122 HA 0.03 0.18 0.82 -0.75 4.32 4.59 1nbiA1 LYS 122 HB2 0.02 -0.02 -0.02 -0.04 1.87 1.81 1nbiA1 LYS 122 HB3 0.02 -0.00 0.02 -0.04 1.79 1.79 1nbiA1 LYS 122 HG2 0.02 -0.00 -0.05 -0.04 1.46 1.38 1nbiA1 LYS 122 HG3 0.02 -0.11 -0.16 -0.04 1.46 1.17 1nbiA1 LYS 122 HD2 0.02 -0.03 0.05 -0.04 1.69 1.69 1nbiA1 LYS 122 HD3 0.02 0.02 0.07 -0.04 1.68 1.75 1nbiA1 LYS 122 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 1nbiA1 LYS 122 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.95 1nbiA1 ASP 123 H 0.03 0.25 0.06 -0.55 8.40 8.18 1nbiA1 ASP 123 HA 0.01 -0.02 0.31 -0.75 4.63 4.18 1nbiA1 ASP 123 HB2 0.04 -0.01 0.06 -0.04 2.71 2.75 1nbiA1 ASP 123 HB3 0.01 -0.00 0.02 -0.04 2.70 2.69 1nbiA1 VAL 124 H 0.06 0.59 -0.40 -0.55 8.24 7.93 1nbiA1 VAL 124 HA 0.07 0.22 0.81 -0.75 4.13 4.47 1nbiA1 VAL 124 HB 0.11 -0.01 -0.12 -0.04 2.12 2.07 1nbiA1 VAL 124 HG13 0.10 0.02 -0.16 -0.04 0.97 0.88 1nbiA1 VAL 124 HG23 0.05 -0.02 -0.27 -0.04 0.95 0.67 1nbiA1 PRO 125 HA 0.06 0.09 0.53 -0.51 4.44 4.60 1nbiA1 PRO 125 HB2 0.03 -0.03 0.01 -0.04 2.28 2.24 1nbiA1 PRO 125 HB3 0.03 0.04 0.09 -0.04 2.02 2.14 1nbiA1 PRO 125 HG2 0.05 0.01 0.13 -0.04 2.03 2.17 1nbiA1 PRO 125 HG3 0.03 0.01 0.06 -0.04 2.03 2.09 1nbiA1 PRO 125 HD2 0.07 0.05 0.13 -0.04 3.68 3.89 1nbiA1 PRO 125 HD3 0.05 0.27 0.02 -0.04 3.65 3.94 1nbiA1 ALA 126 H 0.09 0.20 0.19 -0.55 8.40 8.34 1nbiA1 ALA 126 HA 0.08 0.13 0.53 -0.75 4.34 4.33 1nbiA1 ALA 126 HB3 0.18 0.01 0.04 -0.04 1.41 1.60 1nbiA1 GLY 127 H 0.03 0.08 0.03 -0.55 8.43 8.01 1nbiA1 GLY 127 HA2 0.00 0.02 0.32 -0.51 4.01 3.85 1nbiA1 GLY 127 HA3 -0.02 0.00 0.33 -0.51 4.01 3.82 1nbiA1 ASP 128 H -0.07 0.12 0.35 -0.55 8.40 8.26 1nbiA1 ASP 128 HA -0.04 -0.06 0.38 -0.75 4.63 4.16 1nbiA1 ASP 128 HB2 -0.11 0.04 0.04 -0.04 2.71 2.63 1nbiA1 ASP 128 HB3 -0.06 -0.11 0.16 -0.04 2.70 2.65 1nbiA1 GLY 129 H -0.16 0.53 -0.60 -0.55 8.43 7.66 1nbiA1 GLY 129 HA2 0.05 -0.02 0.07 -0.51 4.01 3.60 1nbiA1 GLY 129 HA3 0.01 0.15 0.45 -0.51 4.01 4.12 1nbiA1 PHE 130 H 0.25 0.32 0.31 -0.55 8.34 8.66 1nbiA1 PHE 130 HA -0.02 0.18 1.01 -0.75 4.62 5.04 1nbiA1 PHE 130 HB2 0.01 0.06 0.05 -0.04 3.15 3.23 1nbiA1 PHE 130 HB3 -0.00 0.05 0.11 -0.04 3.06 3.17 1nbiA1 PHE 130 HD2 0.02 0.17 -0.14 -0.04 7.28 7.29 1nbiA1 PHE 130 HE2 0.04 -0.02 -0.13 -0.04 7.38 7.23 1nbiA1 PHE 130 HZ 0.04 -0.00 -0.13 -0.04 7.32 7.18 1nbiA1 ASP 131 H 0.05 0.26 0.36 -0.55 8.40 8.52 1nbiA1 ASP 131 HA 0.01 0.15 0.53 -0.75 4.63 4.56 1nbiA1 ASP 131 HB2 -0.04 0.00 0.13 -0.04 2.71 2.75 1nbiA1 ASP 131 HB3 -0.04 0.15 0.20 -0.04 2.70 2.97 1nbiA1 ALA 132 H 0.11 0.41 0.12 -0.55 8.40 8.49 1nbiA1 ALA 132 HA 0.02 0.09 0.69 -0.75 4.34 4.40 1nbiA1 ALA 132 HB3 -0.01 0.02 -0.12 -0.04 1.41 1.26 1nbiA1 VAL 133 H 0.01 0.58 0.20 -0.55 8.24 8.48 1nbiA1 VAL 133 HA -0.08 0.25 1.09 -0.75 4.13 4.64 1nbiA1 VAL 133 HB 0.01 0.08 0.16 -0.04 2.12 2.32 1nbiA1 VAL 133 HG13 -0.08 -0.04 -0.22 -0.04 0.97 0.60 1nbiA1 VAL 133 HG23 -0.06 0.02 -0.23 -0.04 0.95 0.63 1nbiA1 ILE 134 H -0.05 0.62 0.35 -0.55 8.25 8.62 1nbiA1 ILE 134 HA -0.01 0.25 1.22 -0.75 4.18 4.89 1nbiA1 ILE 134 HB 0.02 -0.10 0.03 -0.04 1.89 1.79 1nbiA1 ILE 134 HG12 -0.03 0.18 -0.08 -0.04 1.49 1.52 1nbiA1 ILE 134 HG13 0.00 -0.20 0.10 -0.04 1.21 1.07 1nbiA1 ILE 134 HG23 -0.00 0.03 -0.23 -0.04 0.93 0.69 1nbiA1 ILE 134 HD13 -0.01 -0.00 -0.18 -0.04 0.88 0.65 1nbiA1 CYS 135 H -0.02 0.84 0.21 -0.55 8.50 8.97 1nbiA1 CYS 135 HA -0.00 0.03 0.73 -0.75 4.58 4.58 1nbiA1 CYS 135 HB2 -0.19 0.08 -0.12 -0.04 2.97 2.70 1nbiA1 CYS 135 HB3 -0.14 0.01 0.20 -0.04 2.97 3.00 1nbiA1 LEU 136 H -0.02 0.12 -0.07 -0.55 8.37 7.85 1nbiA1 LEU 136 HA -0.14 0.06 0.62 -0.75 4.35 4.14 1nbiA1 LEU 136 HB2 -0.12 0.03 -0.01 -0.04 1.64 1.49 1nbiA1 LEU 136 HB3 -0.41 -0.09 0.09 -0.04 1.64 1.19 1nbiA1 LEU 136 HG 0.01 0.03 -0.06 -0.04 1.64 1.57 1nbiA1 LEU 136 HD13 0.07 0.03 -0.07 -0.04 0.93 0.92 1nbiA1 LEU 136 HD23 0.09 0.01 -0.10 -0.04 0.89 0.85 1nbiA1 GLY 137 H -1.15 0.15 0.06 -0.55 8.43 6.96 1nbiA1 GLY 137 HA2 -1.43 0.04 0.23 -0.51 4.01 2.35 1nbiA1 GLY 137 HA3 -0.30 0.13 0.28 -0.51 4.01 3.61 1nbiA1 ASN 138 H -0.10 0.02 -0.26 -0.55 8.53 7.64 1nbiA1 ASN 138 HA 0.21 0.10 0.18 -0.75 4.76 4.49 1nbiA1 ASN 138 HB2 0.46 -0.08 -0.16 -0.04 2.88 3.07 1nbiA1 ASN 138 HB3 0.51 0.25 0.15 -0.04 2.79 3.66 1nbiA1 ASN 138 HD21 0.40 0.05 0.04 -0.04 7.03 7.49 1nbiA1 ASN 138 HD22 0.33 0.10 0.04 -0.04 7.74 8.17 1nbiA1 SER 139 H 0.21 0.19 -0.14 -0.55 8.46 8.17 1nbiA1 SER 139 HA 0.51 0.19 0.63 -0.75 4.49 5.06 1nbiA1 SER 139 HB2 0.35 -0.04 0.12 -0.04 3.95 4.34 1nbiA1 SER 139 HB3 0.68 -0.05 0.04 -0.04 3.93 4.56 1nbiA1 PHE 140 H 0.23 0.18 0.13 -0.55 8.34 8.33 1nbiA1 PHE 140 HA 0.26 0.03 0.36 -0.75 4.62 4.51 1nbiA1 PHE 140 HB2 -0.28 0.02 0.18 -0.04 3.15 3.02 1nbiA1 PHE 140 HB3 -0.01 0.06 0.07 -0.04 3.06 3.14 1nbiA1 PHE 140 HD2 -0.32 -0.02 -0.08 -0.04 7.28 6.82 1nbiA1 PHE 140 HE2 -0.12 -0.03 -0.04 -0.04 7.38 7.15 1nbiA1 PHE 140 HZ -0.04 0.16 0.12 -0.04 7.32 7.51 1nbiA1 ALA 141 H 0.42 0.05 -0.53 -0.55 8.40 7.80 1nbiA1 ALA 141 HA 0.40 0.08 0.44 -0.75 4.34 4.51 1nbiA1 ALA 141 HB3 0.54 0.03 0.13 -0.04 1.41 2.06 1nbiA1 HIS 142 H 0.47 0.77 -0.29 -0.55 8.41 8.81 1nbiA1 HIS 142 HA -0.02 0.14 0.54 -0.75 4.63 4.53 1nbiA1 HIS 142 HB2 0.17 0.10 0.16 -0.04 3.26 3.64 1nbiA1 HIS 142 HB3 0.01 -0.12 0.09 -0.04 3.20 3.13 1nbiA1 HIS 142 HD2 0.02 -0.07 0.12 -0.04 6.97 7.00 1nbiA1 HIS 142 HE1 0.41 0.04 0.02 -0.04 7.75 8.18 1nbiA1 LEU 143 H 0.04 0.50 -0.17 -0.55 8.37 8.19 1nbiA1 LEU 143 HA 0.03 0.02 0.54 -0.75 4.35 4.19 1nbiA1 LEU 143 HB2 -0.08 -0.11 0.15 -0.04 1.64 1.56 1nbiA1 LEU 143 HB3 -0.58 0.05 0.16 -0.04 1.64 1.23 1nbiA1 LEU 143 HG 0.10 0.12 -0.15 -0.04 1.64 1.67 1nbiA1 LEU 143 HD13 0.07 -0.02 0.04 -0.04 0.93 0.98 1nbiA1 LEU 143 HD23 0.01 -0.03 -0.10 -0.04 0.89 0.72 1nbiA1 PRO 144 HA 0.19 0.20 0.61 -0.51 4.44 4.93 1nbiA1 PRO 144 HB2 0.07 -0.06 0.02 -0.04 2.28 2.27 1nbiA1 PRO 144 HB3 0.06 0.12 0.06 -0.04 2.02 2.22 1nbiA1 PRO 144 HG2 0.05 -0.08 0.09 -0.04 2.03 2.05 1nbiA1 PRO 144 HG3 0.04 0.10 0.13 -0.04 2.03 2.26 1nbiA1 PRO 144 HD2 0.05 -0.04 0.25 -0.04 3.68 3.91 1nbiA1 PRO 144 HD3 0.04 0.33 0.42 -0.04 3.65 4.40 1nbiA1 ASP 145 H 0.04 0.29 0.10 -0.55 8.40 8.29 1nbiA1 ASP 145 HA -0.28 0.06 0.52 -0.75 4.63 4.18 1nbiA1 ASP 145 HB2 -0.06 0.06 0.08 -0.04 2.71 2.75 1nbiA1 ASP 145 HB3 -0.14 0.09 0.14 -0.04 2.70 2.75 1nbiA1 SER 146 H 0.05 0.28 -0.64 -0.55 8.46 7.60 1nbiA1 SER 146 HA 0.10 0.07 0.29 -0.75 4.49 4.21 1nbiA1 SER 146 HB2 0.03 0.03 -0.08 -0.04 3.95 3.89 1nbiA1 SER 146 HB3 0.05 0.04 0.07 -0.04 3.93 4.04 1nbiA1 LYS 147 H 0.01 0.00 -0.37 -0.55 8.42 7.51 1nbiA1 LYS 147 HA 0.02 0.23 0.76 -0.75 4.32 4.57 1nbiA1 LYS 147 HB2 0.00 -0.08 0.08 -0.04 1.87 1.84 1nbiA1 LYS 147 HB3 -0.00 -0.07 0.05 -0.04 1.79 1.73 1nbiA1 LYS 147 HG2 0.01 0.09 0.12 -0.04 1.46 1.64 1nbiA1 LYS 147 HG3 0.01 -0.01 0.04 -0.04 1.46 1.47 1nbiA1 LYS 147 HD2 0.01 -0.10 0.05 -0.04 1.69 1.61 1nbiA1 LYS 147 HD3 0.01 0.02 0.16 -0.04 1.68 1.83 1nbiA1 LYS 147 HE2 0.01 0.03 0.05 -0.04 2.99 3.04 1nbiA1 LYS 147 HE3 0.01 0.03 0.04 -0.04 2.99 3.03 1nbiA1 GLY 148 H 0.08 0.71 -0.11 -0.55 8.43 8.57 1nbiA1 GLY 148 HA2 0.11 0.04 0.38 -0.51 4.01 4.03 1nbiA1 GLY 148 HA3 0.03 0.14 0.70 -0.51 4.01 4.37 1nbiA1 ASP 149 H 0.01 0.23 -0.62 -0.55 8.40 7.46 1nbiA1 ASP 149 HA 0.01 0.20 0.64 -0.75 4.63 4.73 1nbiA1 ASP 149 HB2 0.00 -0.01 0.08 -0.04 2.71 2.74 1nbiA1 ASP 149 HB3 0.01 0.13 0.06 -0.04 2.70 2.86 1nbiA1 GLN 150 H -0.01 0.24 0.08 -0.55 8.47 8.23 1nbiA1 GLN 150 HA -0.34 0.13 0.42 -0.75 4.36 3.82 1nbiA1 GLN 150 HB2 0.03 0.05 0.03 -0.04 2.15 2.21 1nbiA1 GLN 150 HB3 0.02 -0.01 0.10 -0.04 2.02 2.10 1nbiA1 GLN 150 HG2 0.00 -0.01 0.04 -0.04 2.40 2.39 1nbiA1 GLN 150 HG3 0.06 0.05 0.03 -0.04 2.39 2.48 1nbiA1 GLN 150 HE21 0.25 0.00 -0.03 -0.04 6.97 7.15 1nbiA1 GLN 150 HE22 0.14 0.02 -0.01 -0.04 7.69 7.80 1nbiA1 SER 151 H -0.03 0.07 -1.06 -0.55 8.46 6.89 1nbiA1 SER 151 HA 0.01 0.10 0.26 -0.75 4.49 4.10 1nbiA1 SER 151 HB2 0.01 0.09 0.04 -0.04 3.95 4.05 1nbiA1 SER 151 HB3 -0.01 0.02 0.03 -0.04 3.93 3.93 1nbiA1 GLU 152 H -0.01 0.14 -0.08 -0.55 8.60 8.11 1nbiA1 GLU 152 HA 0.07 0.06 0.34 -0.75 4.29 4.00 1nbiA1 GLU 152 HB2 0.12 0.11 -0.04 -0.04 2.09 2.24 1nbiA1 GLU 152 HB3 0.07 0.02 0.09 -0.04 1.99 2.12 1nbiA1 GLU 152 HG2 0.00 -0.05 0.10 -0.04 2.34 2.36 1nbiA1 GLU 152 HG3 -0.05 0.03 0.05 -0.04 2.34 2.33 1nbiA1 HIS 153 H 0.08 0.09 -0.35 -0.55 8.41 7.68 1nbiA1 HIS 153 HA 0.18 -0.02 0.33 -0.75 4.63 4.36 1nbiA1 HIS 153 HB2 0.06 0.16 0.11 -0.04 3.26 3.56 1nbiA1 HIS 153 HB3 0.23 -0.02 -0.05 -0.04 3.20 3.31 1nbiA1 HIS 153 HD2 -0.07 -0.10 -0.19 -0.04 6.97 6.56 1nbiA1 HIS 153 HE1 -2.22 -0.00 -0.07 -0.04 7.75 5.41 1nbiA1 ARG 154 H 0.13 0.67 -0.11 -0.55 8.46 8.60 1nbiA1 ARG 154 HA 0.04 0.02 0.38 -0.75 4.34 4.02 1nbiA1 ARG 154 HB2 0.05 0.11 0.13 -0.04 1.90 2.15 1nbiA1 ARG 154 HB3 0.02 0.00 -0.05 -0.04 1.80 1.74 1nbiA1 ARG 154 HG2 0.00 0.05 -0.03 -0.04 1.67 1.66 1nbiA1 ARG 154 HG3 0.04 -0.06 -0.05 -0.04 1.67 1.56 1nbiA1 ARG 154 HD2 0.02 0.00 -0.07 -0.04 3.22 3.12 1nbiA1 ARG 154 HD3 0.01 0.03 -0.06 -0.04 3.22 3.16 1nbiA1 LEU 155 H 0.07 0.56 -0.00 -0.55 8.37 8.46 1nbiA1 LEU 155 HA 0.03 0.04 0.38 -0.75 4.35 4.04 1nbiA1 LEU 155 HB2 0.04 -0.04 0.07 -0.04 1.64 1.68 1nbiA1 LEU 155 HB3 0.07 -0.00 0.19 -0.04 1.64 1.86 1nbiA1 LEU 155 HG 0.08 -0.01 -0.21 -0.04 1.64 1.46 1nbiA1 LEU 155 HD13 0.04 0.00 0.04 -0.04 0.93 0.97 1nbiA1 LEU 155 HD23 0.05 0.01 0.04 -0.04 0.89 0.94 1nbiA1 ALA 156 H 0.16 0.82 0.00 -0.55 8.40 8.83 1nbiA1 ALA 156 HA 0.19 0.04 0.16 -0.75 4.34 3.98 1nbiA1 ALA 156 HB3 0.38 -0.03 0.05 -0.04 1.41 1.77 1nbiA1 LEU 157 H 0.21 0.58 0.01 -0.55 8.37 8.62 1nbiA1 LEU 157 HA -0.28 -0.11 0.33 -0.75 4.35 3.54 1nbiA1 LEU 157 HB2 -0.07 0.31 0.21 -0.04 1.64 2.05 1nbiA1 LEU 157 HB3 -0.23 0.07 -0.03 -0.04 1.64 1.41 1nbiA1 LEU 157 HG -0.54 0.00 -0.06 -0.04 1.64 0.99 1nbiA1 LEU 157 HD13 -1.18 -0.04 0.01 -0.04 0.93 -0.32 1nbiA1 LEU 157 HD23 -0.31 -0.00 -0.11 -0.04 0.89 0.43 1nbiA1 LYS 158 H -0.04 0.66 -0.29 -0.55 8.42 8.19 1nbiA1 LYS 158 HA -0.18 0.05 0.42 -0.75 4.32 3.86 1nbiA1 LYS 158 HB2 -0.06 -0.05 0.13 -0.04 1.87 1.85 1nbiA1 LYS 158 HB3 -0.02 0.15 0.29 -0.04 1.79 2.17 1nbiA1 LYS 158 HG2 -0.02 -0.03 -0.15 -0.04 1.46 1.22 1nbiA1 LYS 158 HG3 -0.06 -0.01 -0.13 -0.04 1.46 1.22 1nbiA1 LYS 158 HD2 -0.03 0.02 0.00 -0.04 1.69 1.64 1nbiA1 LYS 158 HD3 -0.01 -0.08 -0.01 -0.04 1.68 1.54 1nbiA1 LYS 158 HE2 -0.02 0.03 -0.02 -0.04 2.99 2.94 1nbiA1 LYS 158 HE3 -0.00 -0.06 -0.02 -0.04 2.99 2.87 1nbiA1 ASN 159 H -0.01 0.69 0.08 -0.55 8.53 8.75 1nbiA1 ASN 159 HA -0.01 0.01 0.43 -0.75 4.76 4.44 1nbiA1 ASN 159 HB2 0.07 0.21 0.24 -0.04 2.88 3.36 1nbiA1 ASN 159 HB3 0.06 -0.18 0.02 -0.04 2.79 2.65 1nbiA1 ASN 159 HD21 0.05 0.03 0.00 -0.04 7.03 7.07 1nbiA1 ASN 159 HD22 0.08 0.13 -0.12 -0.04 7.74 7.79 1nbiA1 ILE 160 H -0.08 0.50 -0.21 -0.55 8.25 7.90 1nbiA1 ILE 160 HA -0.07 -0.02 0.39 -0.75 4.18 3.72 1nbiA1 ILE 160 HB -0.21 0.15 0.13 -0.04 1.89 1.93 1nbiA1 ILE 160 HG12 -0.26 -0.07 -0.06 -0.04 1.49 1.05 1nbiA1 ILE 160 HG13 -0.14 -0.01 -0.04 -0.04 1.21 0.98 1nbiA1 ILE 160 HG23 -0.18 -0.01 -0.25 -0.04 0.93 0.45 1nbiA1 ILE 160 HD13 -0.65 -0.02 -0.10 -0.04 0.88 0.07 1nbiA1 ALA 161 H -0.29 0.66 0.01 -0.55 8.40 8.24 1nbiA1 ALA 161 HA -0.50 -0.07 0.32 -0.75 4.34 3.34 1nbiA1 ALA 161 HB3 -0.98 0.03 -0.02 -0.04 1.41 0.40 1nbiA1 SER 162 H -0.14 0.38 -0.45 -0.55 8.46 7.71 1nbiA1 SER 162 HA -0.03 0.09 0.40 -0.75 4.49 4.20 1nbiA1 SER 162 HB2 -0.01 -0.07 0.10 -0.04 3.95 3.93 1nbiA1 SER 162 HB3 -0.05 0.11 0.13 -0.04 3.93 4.08 1nbiA1 MET 163 H -0.01 0.50 -0.44 -0.55 8.47 7.97 1nbiA1 MET 163 HA 0.17 0.04 0.54 -0.75 4.52 4.50 1nbiA1 MET 163 HB2 -0.01 0.12 0.07 -0.04 2.15 2.29 1nbiA1 MET 163 HB3 0.00 -0.12 0.03 -0.04 2.03 1.91 1nbiA1 MET 163 HG2 0.02 0.28 0.04 -0.04 2.63 2.93 1nbiA1 MET 163 HG3 -0.01 -0.18 -0.05 -0.04 2.56 2.27 1nbiA1 MET 163 HE3 0.07 0.07 -0.17 -0.04 2.10 2.03 1nbiA1 VAL 164 H 0.07 0.40 -0.33 -0.55 8.24 7.83 1nbiA1 VAL 164 HA 0.16 0.02 0.70 -0.75 4.13 4.26 1nbiA1 VAL 164 HB 0.24 0.08 0.05 -0.04 2.12 2.45 1nbiA1 VAL 164 HG13 0.10 0.05 -0.31 -0.04 0.97 0.77 1nbiA1 VAL 164 HG23 0.13 -0.03 -0.08 -0.04 0.95 0.93 1nbiA1 ARG 165 H 0.12 0.89 0.40 -0.55 8.46 9.30 1nbiA1 ARG 165 HA 0.05 0.14 0.43 -0.75 4.34 4.20 1nbiA1 ARG 165 HB2 0.01 0.17 -0.05 -0.04 1.90 1.99 1nbiA1 ARG 165 HB3 0.04 0.09 -0.26 -0.04 1.80 1.63 1nbiA1 ARG 165 HG2 0.03 0.19 -0.37 -0.04 1.67 1.47 1nbiA1 ARG 165 HG3 0.01 -0.07 -0.11 -0.04 1.67 1.45 1nbiA1 ARG 165 HD2 0.01 -0.13 -0.16 -0.04 3.22 2.89 1nbiA1 ARG 165 HD3 0.03 -0.09 -0.21 -0.04 3.22 2.91 1nbiA1 PRO 166 HA 0.05 -0.04 0.27 -0.51 4.44 4.21 1nbiA1 PRO 166 HB2 0.03 -0.00 0.06 -0.04 2.28 2.32 1nbiA1 PRO 166 HB3 0.03 0.01 -0.07 -0.04 2.02 1.95 1nbiA1 PRO 166 HG2 0.02 -0.01 0.08 -0.04 2.03 2.08 1nbiA1 PRO 166 HG3 0.04 0.05 0.06 -0.04 2.03 2.15 1nbiA1 PRO 166 HD2 0.02 0.09 0.18 -0.04 3.68 3.94 1nbiA1 PRO 166 HD3 0.03 0.19 0.23 -0.04 3.65 4.06 1nbiA1 GLY 167 H 0.03 0.59 0.33 -0.55 8.43 8.83 1nbiA1 GLY 167 HA2 0.02 -0.05 0.43 -0.51 4.01 3.90 1nbiA1 GLY 167 HA3 0.03 0.06 0.77 -0.51 4.01 4.35 1nbiA1 GLY 168 H 0.04 0.73 -0.03 -0.55 8.43 8.62 1nbiA1 GLY 168 HA2 0.02 0.23 0.67 -0.51 4.01 4.42 1nbiA1 GLY 168 HA3 0.05 0.01 0.36 -0.51 4.01 3.92 1nbiA1 LEU 169 H 0.00 0.28 0.40 -0.55 8.37 8.51 1nbiA1 LEU 169 HA -0.09 0.39 1.16 -0.75 4.35 5.05 1nbiA1 LEU 169 HB2 -0.11 0.11 0.15 -0.04 1.64 1.75 1nbiA1 LEU 169 HB3 -0.09 -0.18 0.00 -0.04 1.64 1.32 1nbiA1 LEU 169 HG -0.20 -0.14 -0.01 -0.04 1.64 1.25 1nbiA1 LEU 169 HD13 -0.22 0.08 -0.01 -0.04 0.93 0.74 1nbiA1 LEU 169 HD23 -0.51 -0.01 -0.11 -0.04 0.89 0.22 1nbiA1 LEU 170 H -0.06 0.44 0.35 -0.55 8.37 8.55 1nbiA1 LEU 170 HA 0.03 0.22 0.89 -0.75 4.35 4.73 1nbiA1 LEU 170 HB2 0.28 0.12 -0.09 -0.04 1.64 1.91 1nbiA1 LEU 170 HB3 0.10 -0.07 0.11 -0.04 1.64 1.74 1nbiA1 LEU 170 HG 0.05 -0.08 -0.42 -0.04 1.64 1.15 1nbiA1 LEU 170 HD13 0.00 0.07 -0.10 -0.04 0.93 0.86 1nbiA1 LEU 170 HD23 0.14 -0.01 -0.13 -0.04 0.89 0.85 1nbiA1 VAL 171 H 0.02 0.70 0.29 -0.55 8.24 8.70 1nbiA1 VAL 171 HA 0.10 0.37 1.04 -0.75 4.13 4.88 1nbiA1 VAL 171 HB 0.09 -0.11 0.20 -0.04 2.12 2.26 1nbiA1 VAL 171 HG13 0.33 -0.02 -0.16 -0.04 0.97 1.07 1nbiA1 VAL 171 HG23 0.07 0.03 -0.14 -0.04 0.95 0.86 1nbiA1 ILE 172 H 0.06 0.73 0.24 -0.55 8.25 8.73 1nbiA1 ILE 172 HA -0.04 0.07 0.85 -0.75 4.18 4.30 1nbiA1 ILE 172 HB -0.07 -0.01 -0.06 -0.04 1.89 1.70 1nbiA1 ILE 172 HG12 0.04 0.00 -0.21 -0.04 1.49 1.28 1nbiA1 ILE 172 HG13 -0.07 -0.04 0.19 -0.04 1.21 1.25 1nbiA1 ILE 172 HG23 0.10 0.03 -0.02 -0.04 0.93 1.00 1nbiA1 ILE 172 HD13 -0.27 -0.01 -0.01 -0.04 0.88 0.55 1nbiA1 ASP 173 H -0.08 0.28 0.27 -0.55 8.40 8.32 1nbiA1 ASP 173 HA -0.32 0.41 1.01 -0.75 4.63 4.98 1nbiA1 ASP 173 HB2 -0.12 -0.05 -0.06 -0.04 2.71 2.44 1nbiA1 ASP 173 HB3 -0.12 0.04 -0.21 -0.04 2.70 2.37 1nbiA1 HIS 174 H -0.43 0.37 0.26 -0.55 8.41 8.07 1nbiA1 HIS 174 HA 0.06 -0.03 0.61 -0.75 4.63 4.52 1nbiA1 HIS 174 HB2 0.04 0.07 0.12 -0.04 3.26 3.45 1nbiA1 HIS 174 HB3 -0.40 0.05 -0.06 -0.04 3.20 2.74 1nbiA1 HIS 174 HD2 -2.03 0.01 -0.17 -0.04 6.97 4.74 1nbiA1 HIS 174 HE1 0.27 -0.10 -0.06 -0.04 7.75 7.81 1nbiA1 LYS 175 H 0.09 0.10 0.15 -0.55 8.42 8.20 1nbiA1 LYS 175 HA -0.31 0.10 0.52 -0.75 4.32 3.88 1nbiA1 LYS 175 HB2 -0.13 -0.03 0.08 -0.04 1.87 1.75 1nbiA1 LYS 175 HB3 -0.90 -0.03 0.02 -0.04 1.79 0.84 1nbiA1 LYS 175 HG2 -0.52 -0.02 -0.17 -0.04 1.46 0.71 1nbiA1 LYS 175 HG3 -0.52 0.12 0.10 -0.04 1.46 1.12 1nbiA1 LYS 175 HD2 -0.63 0.03 -0.02 -0.04 1.69 1.03 1nbiA1 LYS 175 HD3 -0.29 -0.08 -0.05 -0.04 1.68 1.22 1nbiA1 LYS 175 HE2 -0.17 -0.02 -0.09 -0.04 2.99 2.67 1nbiA1 LYS 175 HE3 -0.18 0.03 -0.08 -0.04 2.99 2.72 1nbiA1 ASN 176 H -0.46 1.08 0.37 -0.55 8.53 8.98 1nbiA1 ASN 176 HA 0.04 0.00 0.52 -0.75 4.76 4.57 1nbiA1 ASN 176 HB2 -0.58 0.10 -0.12 -0.04 2.88 2.23 1nbiA1 ASN 176 HB3 -0.29 0.04 0.32 -0.04 2.79 2.82 1nbiA1 ASN 176 HD21 -0.06 -0.07 0.03 -0.04 7.03 6.89 1nbiA1 ASN 176 HD22 -0.45 0.51 0.09 -0.04 7.74 7.85 1nbiA1 TYR 177 H 0.06 0.47 0.23 -0.55 8.29 8.50 1nbiA1 TYR 177 HA 0.00 0.09 0.39 -0.75 4.56 4.28 1nbiA1 TYR 177 HB2 0.02 0.25 -0.29 -0.04 3.06 3.01 1nbiA1 TYR 177 HB3 -0.01 -0.00 -0.14 -0.04 2.98 2.79 1nbiA1 TYR 177 HD2 0.00 0.03 -0.03 -0.04 7.15 7.12 1nbiA1 TYR 177 HE2 0.02 -0.02 -0.01 -0.04 6.85 6.80 1nbiA1 ASP 178 H 0.18 0.08 -0.22 -0.55 8.40 7.89 1nbiA1 ASP 178 HA 0.11 0.12 0.40 -0.75 4.63 4.50 1nbiA1 ASP 178 HB2 0.21 0.01 0.10 -0.04 2.71 2.98 1nbiA1 ASP 178 HB3 0.14 0.12 -0.01 -0.04 2.70 2.91 1nbiA1 TYR 179 H 0.17 0.12 -0.22 -0.55 8.29 7.81 1nbiA1 TYR 179 HA -0.00 0.10 0.41 -0.75 4.56 4.32 1nbiA1 TYR 179 HB2 -0.06 -0.03 0.06 -0.04 3.06 2.99 1nbiA1 TYR 179 HB3 -0.10 0.10 0.06 -0.04 2.98 3.01 1nbiA1 TYR 179 HD2 -0.06 -0.03 -0.10 -0.04 7.15 6.91 1nbiA1 TYR 179 HE2 -0.06 0.04 -0.11 -0.04 6.85 6.68 1nbiA1 ILE 180 H 0.10 0.24 -0.22 -0.55 8.25 7.82 1nbiA1 ILE 180 HA -0.04 0.27 -0.23 -0.75 4.18 3.42 1nbiA1 ILE 180 HB 0.18 -0.06 -0.05 -0.04 1.89 1.92 1nbiA1 ILE 180 HG12 0.01 -0.12 -0.05 -0.04 1.49 1.29 1nbiA1 ILE 180 HG13 0.02 0.23 0.08 -0.04 1.21 1.50 1nbiA1 ILE 180 HG23 0.05 -0.02 -0.38 -0.04 0.93 0.54 1nbiA1 ILE 180 HD13 -0.13 -0.05 -0.24 -0.04 0.88 0.42 1nbiA1 LEU 181 H 0.06 0.58 -0.29 -0.55 8.37 8.18 1nbiA1 LEU 181 HA -0.03 0.02 0.34 -0.75 4.35 3.93 1nbiA1 LEU 181 HB2 0.04 0.46 0.19 -0.04 1.64 2.29 1nbiA1 LEU 181 HB3 -0.00 -0.00 -0.06 -0.04 1.64 1.54 1nbiA1 LEU 181 HG -0.04 -0.03 -0.02 -0.04 1.64 1.51 1nbiA1 LEU 181 HD13 -0.06 -0.02 -0.09 -0.04 0.93 0.72 1nbiA1 LEU 181 HD23 -0.03 -0.02 -0.05 -0.04 0.89 0.75 1nbiA1 SER 182 H -0.05 0.44 -0.26 -0.55 8.46 8.05 1nbiA1 SER 182 HA -0.05 0.01 0.40 -0.75 4.49 4.09 1nbiA1 SER 182 HB2 -0.02 -0.08 0.10 -0.04 3.95 3.91 1nbiA1 SER 182 HB3 -0.08 0.14 0.24 -0.04 3.93 4.19 1nbiA1 THR 183 H -0.31 0.63 -0.11 -0.55 8.28 7.94 1nbiA1 THR 183 HA -0.15 0.14 0.78 -0.75 4.39 4.41 1nbiA1 THR 183 HB -0.25 -0.05 0.14 -0.04 4.32 4.13 1nbiA1 THR 183 HG23 -0.96 0.15 0.06 -0.04 1.22 0.44 1nbiA1 GLY 184 H -0.11 0.21 -0.84 -0.55 8.43 7.14 1nbiA1 GLY 184 HA2 -0.06 -0.05 0.32 -0.51 4.01 3.71 1nbiA1 GLY 184 HA3 -0.06 -0.05 0.28 -0.51 4.01 3.66 1nbiA1 CYS 185 H -0.14 -0.00 -1.30 -0.55 8.50 6.51 1nbiA1 CYS 185 HA -0.04 -0.01 0.81 -0.75 4.58 4.58 1nbiA1 CYS 185 HB2 -0.06 -0.00 0.03 -0.04 2.97 2.90 1nbiA1 CYS 185 HB3 -0.03 -0.05 0.05 -0.04 2.97 2.90 1nbiA1 ALA 186 H -0.02 0.06 0.05 -0.55 8.40 7.95 1nbiA1 ALA 186 HA 0.06 0.04 0.34 -0.75 4.34 4.02 1nbiA1 ALA 186 HB3 -0.04 -0.01 -0.02 -0.04 1.41 1.30 1nbiA1 PRO 187 HA 0.02 0.24 0.68 -0.51 4.44 4.88 1nbiA1 PRO 187 HB2 -0.28 0.05 0.05 -0.04 2.28 2.06 1nbiA1 PRO 187 HB3 -0.40 0.04 0.01 -0.04 2.02 1.63 1nbiA1 PRO 187 HG2 -0.30 -0.04 0.05 -0.04 2.03 1.69 1nbiA1 PRO 187 HG3 -0.28 0.03 0.02 -0.04 2.03 1.75 1nbiA1 PRO 187 HD2 -0.15 0.00 0.08 -0.04 3.68 3.57 1nbiA1 PRO 187 HD3 0.05 0.05 0.16 -0.04 3.65 3.87 1nbiA1 PRO 188 HA -0.05 -0.05 0.52 -0.51 4.44 4.35 1nbiA1 PRO 188 HB2 -0.02 0.03 -0.03 -0.04 2.28 2.22 1nbiA1 PRO 188 HB3 -0.01 -0.02 0.01 -0.04 2.02 1.96 1nbiA1 PRO 188 HG2 -0.01 0.04 0.03 -0.04 2.03 2.04 1nbiA1 PRO 188 HG3 -0.02 -0.06 -0.13 -0.04 2.03 1.78 1nbiA1 PRO 188 HD2 -0.01 0.06 0.21 -0.04 3.68 3.90 1nbiA1 PRO 188 HD3 0.01 1.11 0.36 -0.04 3.65 5.08 1nbiA1 GLY 189 H -0.03 -0.02 0.04 -0.55 8.43 7.87 1nbiA1 GLY 189 HA2 -0.02 -0.06 0.39 -0.51 4.01 3.81 1nbiA1 GLY 189 HA3 -0.03 0.27 0.81 -0.51 4.01 4.55 1nbiA1 LYS 190 H -0.01 0.14 0.13 -0.55 8.42 8.13 1nbiA1 LYS 190 HA -0.01 0.04 0.26 -0.75 4.32 3.86 1nbiA1 LYS 190 HB2 -0.00 -0.03 -0.15 -0.04 1.87 1.65 1nbiA1 LYS 190 HB3 -0.02 0.41 0.42 -0.04 1.79 2.55 1nbiA1 LYS 190 HG2 0.01 -0.08 0.21 -0.04 1.46 1.56 1nbiA1 LYS 190 HG3 0.02 -0.00 0.06 -0.04 1.46 1.50 1nbiA1 LYS 190 HD2 0.10 0.08 0.04 -0.04 1.69 1.87 1nbiA1 LYS 190 HD3 0.10 -0.08 0.11 -0.04 1.68 1.76 1nbiA1 LYS 190 HE2 0.12 0.02 0.01 -0.04 2.99 3.11 1nbiA1 LYS 190 HE3 0.16 -0.06 0.03 -0.04 2.99 3.09 1nbiA1 ASN 191 H -0.01 -0.01 -0.10 -0.55 8.53 7.86 1nbiA1 ASN 191 HA 0.01 0.05 0.51 -0.75 4.76 4.58 1nbiA1 ASN 191 HB2 0.00 0.02 0.06 -0.04 2.88 2.93 1nbiA1 ASN 191 HB3 0.03 0.06 0.15 -0.04 2.79 2.99 1nbiA1 ASN 191 HD21 0.33 -0.10 0.03 -0.04 7.03 7.25 1nbiA1 ASN 191 HD22 0.11 0.01 0.07 -0.04 7.74 7.89 1nbiA1 ILE 192 H 0.04 0.15 0.16 -0.55 8.25 8.05 1nbiA1 ILE 192 HA -0.05 0.12 0.20 -0.75 4.18 3.69 1nbiA1 ILE 192 HB -0.69 -0.12 0.02 -0.04 1.89 1.06 1nbiA1 ILE 192 HG12 -0.01 0.17 0.11 -0.04 1.49 1.72 1nbiA1 ILE 192 HG13 -0.01 -0.13 0.17 -0.04 1.21 1.20 1nbiA1 ILE 192 HG23 0.06 0.04 -0.06 -0.04 0.93 0.92 1nbiA1 ILE 192 HD13 0.06 -0.01 0.03 -0.04 0.88 0.91 1nbiA1 TYR 193 H -0.27 -0.03 -0.13 -0.55 8.29 7.30 1nbiA1 TYR 193 HA -0.30 0.21 0.57 -0.75 4.56 4.28 1nbiA1 TYR 193 HB2 -0.79 -0.01 -0.04 -0.04 3.06 2.18 1nbiA1 TYR 193 HB3 -1.21 0.03 -0.02 -0.04 2.98 1.74 1nbiA1 TYR 193 HD2 -1.04 0.11 -0.11 -0.04 7.15 6.06 1nbiA1 TYR 193 HE2 -0.80 0.05 -0.10 -0.04 6.85 5.95 1nbiA1 TYR 194 H 0.03 0.01 -0.29 -0.55 8.29 7.50 1nbiA1 TYR 194 HA -0.23 0.36 0.91 -0.75 4.56 4.84 1nbiA1 TYR 194 HB2 -0.14 -0.09 0.05 -0.04 3.06 2.85 1nbiA1 TYR 194 HB3 -0.83 0.13 -0.06 -0.04 2.98 2.18 1nbiA1 TYR 194 HD2 -0.27 0.01 -0.15 -0.04 7.15 6.69 1nbiA1 TYR 194 HE2 0.18 -0.02 -0.12 -0.04 6.85 6.85 1nbiA1 LYS 195 H -0.07 0.70 0.09 -0.55 8.42 8.59 1nbiA1 LYS 195 HA -0.01 0.04 0.79 -0.75 4.32 4.39 1nbiA1 LYS 195 HB2 -0.01 -0.07 0.05 -0.04 1.87 1.80 1nbiA1 LYS 195 HB3 -0.01 0.12 -0.10 -0.04 1.79 1.75 1nbiA1 LYS 195 HG2 -0.03 0.11 0.01 -0.04 1.46 1.51 1nbiA1 LYS 195 HG3 -0.03 -0.01 0.34 -0.04 1.46 1.72 1nbiA1 LYS 195 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.59 1nbiA1 LYS 195 HD3 -0.02 -0.02 0.01 -0.04 1.68 1.61 1nbiA1 LYS 195 HE2 -0.01 0.02 -0.11 -0.04 2.99 2.85 1nbiA1 LYS 195 HE3 -0.01 0.02 -0.06 -0.04 2.99 2.90 1nbiA1 SER 196 H -0.00 0.23 0.11 -0.55 8.46 8.26 1nbiA1 SER 196 HA -0.00 0.13 0.94 -0.75 4.49 4.80 1nbiA1 SER 196 HB2 -0.02 0.32 -0.19 -0.04 3.95 4.01 1nbiA1 SER 196 HB3 0.04 -0.16 0.08 -0.04 3.93 3.85 1nbiA1 ASP 197 H 0.01 0.21 0.13 -0.55 8.40 8.20 1nbiA1 ASP 197 HA 0.00 0.13 0.40 -0.75 4.63 4.41 1nbiA1 ASP 197 HB2 0.01 0.05 0.15 -0.04 2.71 2.88 1nbiA1 ASP 197 HB3 0.01 -0.01 0.11 -0.04 2.70 2.76 1nbiA1 LEU 198 H 0.02 -0.08 -0.91 -0.55 8.37 6.86 1nbiA1 LEU 198 HA 0.00 0.28 0.94 -0.75 4.35 4.82 1nbiA1 LEU 198 HB2 0.06 -0.07 -0.05 -0.04 1.64 1.54 1nbiA1 LEU 198 HB3 0.06 0.18 0.21 -0.04 1.64 2.05 1nbiA1 LEU 198 HG 0.03 -0.23 -0.12 -0.04 1.64 1.28 1nbiA1 LEU 198 HD13 0.06 0.05 0.00 -0.04 0.93 1.00 1nbiA1 LEU 198 HD23 0.05 0.05 -0.09 -0.04 0.89 0.86 1nbiA1 THR 199 H 0.03 0.29 -0.03 -0.55 8.28 8.02 1nbiA1 THR 199 HA 0.03 0.08 0.54 -0.75 4.39 4.29 1nbiA1 THR 199 HB 0.05 0.05 0.21 -0.04 4.32 4.59 1nbiA1 THR 199 HG23 0.16 -0.03 -0.07 -0.04 1.22 1.24 1nbiA1 LYS 200 H -0.19 0.35 0.49 -0.55 8.42 8.52 1nbiA1 LYS 200 HA -0.16 0.07 0.28 -0.75 4.32 3.76 1nbiA1 LYS 200 HB2 -0.71 -0.01 0.09 -0.04 1.87 1.20 1nbiA1 LYS 200 HB3 -0.56 -0.04 -0.00 -0.04 1.79 1.15 1nbiA1 LYS 200 HG2 -0.63 -0.06 -0.02 -0.04 1.46 0.71 1nbiA1 LYS 200 HG3 -0.24 -0.00 0.02 -0.04 1.46 1.19 1nbiA1 LYS 200 HD2 -0.20 0.39 -0.00 -0.04 1.69 1.84 1nbiA1 LYS 200 HD3 -0.13 -0.05 0.00 -0.04 1.68 1.47 1nbiA1 LYS 200 HE2 -0.05 0.01 -0.05 -0.04 2.99 2.86 1nbiA1 LYS 200 HE3 -0.10 -0.02 -0.15 -0.04 2.99 2.68 1nbiA1 ASP 201 H -0.12 0.20 -0.20 -0.55 8.40 7.73 1nbiA1 ASP 201 HA -0.10 0.10 0.50 -0.75 4.63 4.37 1nbiA1 ASP 201 HB2 -0.10 0.18 0.02 -0.04 2.71 2.76 1nbiA1 ASP 201 HB3 -0.13 -0.12 -0.25 -0.04 2.70 2.16 1nbiA1 ILE 202 H -0.11 0.29 0.09 -0.55 8.25 7.98 1nbiA1 ILE 202 HA -0.30 0.33 0.74 -0.75 4.18 4.19 1nbiA1 ILE 202 HB -0.13 0.01 0.06 -0.04 1.89 1.79 1nbiA1 ILE 202 HG12 -0.20 0.08 -0.16 -0.04 1.49 1.17 1nbiA1 ILE 202 HG13 -0.08 -0.04 -0.50 -0.04 1.21 0.55 1nbiA1 ILE 202 HG23 -0.40 -0.02 -0.19 -0.04 0.93 0.28 1nbiA1 ILE 202 HD13 0.02 -0.01 -0.09 -0.04 0.88 0.76 1nbiA1 THR 203 H -0.20 0.40 0.19 -0.55 8.28 8.12 1nbiA1 THR 203 HA -0.08 0.18 0.97 -0.75 4.39 4.70 1nbiA1 THR 203 HB -0.08 -0.07 0.18 -0.04 4.32 4.32 1nbiA1 THR 203 HG23 -0.05 0.04 0.01 -0.04 1.22 1.18 1nbiA1 THR 204 H -0.07 0.20 0.12 -0.55 8.28 7.98 1nbiA1 THR 204 HA -0.06 0.13 0.68 -0.75 4.39 4.39 1nbiA1 THR 204 HB -0.05 0.08 0.08 -0.04 4.32 4.38 1nbiA1 THR 204 HG23 -0.03 -0.01 -0.13 -0.04 1.22 1.01 1nbiA1 SER 205 H -0.03 0.32 0.21 -0.55 8.46 8.42 1nbiA1 SER 205 HA -0.03 0.14 0.83 -0.75 4.49 4.68 1nbiA1 SER 205 HB2 -0.02 0.15 0.06 -0.04 3.95 4.10 1nbiA1 SER 205 HB3 -0.01 -0.11 0.07 -0.04 3.93 3.83 1nbiA1 VAL 206 H -0.03 0.25 0.13 -0.55 8.24 8.03 1nbiA1 VAL 206 HA -0.05 0.23 1.18 -0.75 4.13 4.75 1nbiA1 VAL 206 HB -0.04 0.02 0.15 -0.04 2.12 2.21 1nbiA1 VAL 206 HG13 -0.07 -0.01 -0.13 -0.04 0.97 0.72 1nbiA1 VAL 206 HG23 -0.04 0.01 -0.10 -0.04 0.95 0.78 1nbiA1 LEU 207 H -0.04 0.74 0.36 -0.55 8.37 8.89 1nbiA1 LEU 207 HA -0.02 0.20 1.01 -0.75 4.35 4.78 1nbiA1 LEU 207 HB2 -0.01 0.04 -0.00 -0.04 1.64 1.63 1nbiA1 LEU 207 HB3 0.00 0.02 0.17 -0.04 1.64 1.79 1nbiA1 LEU 207 HG 0.00 0.00 -0.53 -0.04 1.64 1.08 1nbiA1 LEU 207 HD13 -0.02 0.01 -0.07 -0.04 0.93 0.81 1nbiA1 LEU 207 HD23 0.07 -0.03 -0.00 -0.04 0.89 0.89 1nbiA1 THR 208 H -0.02 0.28 0.13 -0.55 8.28 8.12 1nbiA1 THR 208 HA -0.01 0.13 0.88 -0.75 4.39 4.63 1nbiA1 THR 208 HB -0.03 -0.02 -0.40 -0.04 4.32 3.84 1nbiA1 THR 208 HG23 -0.03 0.03 -0.10 -0.04 1.22 1.08 1nbiA1 VAL 209 H -0.01 0.63 0.21 -0.55 8.24 8.52 1nbiA1 VAL 209 HA -0.04 0.17 1.00 -0.75 4.13 4.50 1nbiA1 VAL 209 HB -0.11 0.02 -0.03 -0.04 2.12 1.96 1nbiA1 VAL 209 HG13 -0.15 0.02 0.09 -0.04 0.97 0.89 1nbiA1 VAL 209 HG23 -0.08 0.00 -0.15 -0.04 0.95 0.68 1nbiA1 ASN 210 H -0.02 0.18 0.12 -0.55 8.53 8.26 1nbiA1 ASN 210 HA -0.01 0.04 0.33 -0.75 4.76 4.36 1nbiA1 ASN 210 HB2 -0.02 0.09 -0.32 -0.04 2.88 2.59 1nbiA1 ASN 210 HB3 -0.01 0.04 0.22 -0.04 2.79 3.00 1nbiA1 ASN 210 HD21 -0.02 0.01 -0.00 -0.04 7.03 6.98 1nbiA1 ASN 210 HD22 -0.02 0.03 -0.04 -0.04 7.74 7.66 1nbiA1 ASN 211 H -0.01 0.05 -0.32 -0.55 8.53 7.70 1nbiA1 ASN 211 HA -0.01 -0.02 0.13 -0.75 4.76 4.11 1nbiA1 ASN 211 HB2 -0.00 -0.06 -0.36 -0.04 2.88 2.41 1nbiA1 ASN 211 HB3 0.00 0.09 0.14 -0.04 2.79 2.98 1nbiA1 ASN 211 HD21 -0.00 0.00 0.01 -0.04 7.03 7.00 1nbiA1 ASN 211 HD22 0.00 0.02 0.00 -0.04 7.74 7.72 1nbiA1 LYS 212 H -0.00 0.25 -0.47 -0.55 8.42 7.64 1nbiA1 LYS 212 HA 0.01 0.12 0.86 -0.75 4.32 4.55 1nbiA1 LYS 212 HB2 0.05 -0.02 0.03 -0.04 1.87 1.89 1nbiA1 LYS 212 HB3 0.03 0.09 -0.10 -0.04 1.79 1.76 1nbiA1 LYS 212 HG2 0.02 0.53 0.14 -0.04 1.46 2.10 1nbiA1 LYS 212 HG3 0.06 -0.17 0.01 -0.04 1.46 1.31 1nbiA1 LYS 212 HD2 0.14 -0.00 -0.02 -0.04 1.69 1.77 1nbiA1 LYS 212 HD3 0.06 -0.01 0.00 -0.04 1.68 1.70 1nbiA1 LYS 212 HE2 -0.00 -0.08 0.02 -0.04 2.99 2.89 1nbiA1 LYS 212 HE3 0.10 0.02 0.04 -0.04 2.99 3.10 1nbiA1 ALA 213 H -0.04 0.15 0.06 -0.55 8.40 8.03 1nbiA1 ALA 213 HA -0.08 -0.04 0.34 -0.75 4.34 3.81 1nbiA1 ALA 213 HB3 -0.14 0.02 0.05 -0.04 1.41 1.30 1nbiA1 HIS 214 H -0.04 0.36 0.45 -0.55 8.41 8.63 1nbiA1 HIS 214 HA -0.31 0.21 1.17 -0.75 4.63 4.94 1nbiA1 HIS 214 HB2 -0.06 0.01 0.13 -0.04 3.26 3.30 1nbiA1 HIS 214 HB3 -0.07 0.10 0.20 -0.04 3.20 3.39 1nbiA1 HIS 214 HD2 0.04 0.06 0.05 -0.04 6.97 7.08 1nbiA1 HIS 214 HE1 0.05 -0.04 -0.17 -0.04 7.75 7.55 1nbiA1 MET 215 H -0.08 0.35 0.35 -0.55 8.47 8.55 1nbiA1 MET 215 HA -0.18 0.29 0.86 -0.75 4.52 4.74 1nbiA1 MET 215 HB2 0.03 0.04 -0.18 -0.04 2.15 2.00 1nbiA1 MET 215 HB3 0.03 -0.05 0.07 -0.04 2.03 2.04 1nbiA1 MET 215 HG2 0.00 -0.06 -0.22 -0.04 2.63 2.31 1nbiA1 MET 215 HG3 -0.01 0.10 -0.00 -0.04 2.56 2.61 1nbiA1 MET 215 HE3 0.11 -0.00 -0.06 -0.04 2.10 2.10 1nbiA1 VAL 216 H -0.07 0.76 0.25 -0.55 8.24 8.64 1nbiA1 VAL 216 HA -0.04 0.26 0.99 -0.75 4.13 4.59 1nbiA1 VAL 216 HB -0.09 -0.06 0.03 -0.04 2.12 1.95 1nbiA1 VAL 216 HG13 0.01 -0.01 -0.22 -0.04 0.97 0.71 1nbiA1 VAL 216 HG23 -0.22 -0.01 -0.23 -0.04 0.95 0.45 1nbiA1 THR 217 H 0.01 0.73 0.30 -0.55 8.28 8.77 1nbiA1 THR 217 HA 0.10 0.12 1.09 -0.75 4.39 4.95 1nbiA1 THR 217 HB 0.01 0.04 0.16 -0.04 4.32 4.49 1nbiA1 THR 217 HG23 0.02 -0.00 -0.27 -0.04 1.22 0.93 1nbiA1 LEU 218 H 0.17 0.93 0.47 -0.55 8.37 9.40 1nbiA1 LEU 218 HA -0.09 0.31 1.03 -0.75 4.35 4.85 1nbiA1 LEU 218 HB2 0.34 -0.00 0.20 -0.04 1.64 2.13 1nbiA1 LEU 218 HB3 -0.49 -0.02 -0.11 -0.04 1.64 0.99 1nbiA1 LEU 218 HG 0.13 0.01 -0.13 -0.04 1.64 1.62 1nbiA1 LEU 218 HD13 -0.05 -0.01 -0.12 -0.04 0.93 0.70 1nbiA1 LEU 218 HD23 -0.02 -0.02 -0.45 -0.04 0.89 0.36 1nbiA1 ASP 219 H -0.17 0.50 0.24 -0.55 8.40 8.43 1nbiA1 ASP 219 HA -0.05 0.08 0.88 -0.75 4.63 4.79 1nbiA1 ASP 219 HB2 -0.11 -0.07 0.19 -0.04 2.71 2.68 1nbiA1 ASP 219 HB3 -0.06 0.04 0.04 -0.04 2.70 2.68 1nbiA1 TYR 220 H -0.11 0.56 0.44 -0.55 8.29 8.63 1nbiA1 TYR 220 HA -0.26 0.31 0.91 -0.75 4.56 4.76 1nbiA1 TYR 220 HB2 -1.91 -0.08 0.02 -0.04 3.06 1.05 1nbiA1 TYR 220 HB3 -0.89 -0.02 -0.05 -0.04 2.98 1.98 1nbiA1 TYR 220 HD2 -0.11 0.03 -0.04 -0.04 7.15 6.99 1nbiA1 TYR 220 HE2 0.23 0.01 -0.03 -0.04 6.85 7.02 1nbiA1 THR 221 H -0.11 0.38 0.20 -0.55 8.28 8.19 1nbiA1 THR 221 HA -0.06 0.19 0.80 -0.75 4.39 4.56 1nbiA1 THR 221 HB -0.14 -0.04 0.12 -0.04 4.32 4.22 1nbiA1 THR 221 HG23 -0.18 -0.02 -0.22 -0.04 1.22 0.75 1nbiA1 VAL 222 H 0.05 1.15 0.29 -0.55 8.24 9.18 1nbiA1 VAL 222 HA 0.05 0.14 0.99 -0.75 4.13 4.55 1nbiA1 VAL 222 HB 0.23 0.02 0.07 -0.04 2.12 2.40 1nbiA1 VAL 222 HG13 0.16 -0.02 -0.35 -0.04 0.97 0.72 1nbiA1 VAL 222 HG23 0.20 -0.03 -0.18 -0.04 0.95 0.90 1nbiA1 GLN 223 H 0.02 0.51 0.11 -0.55 8.47 8.56 1nbiA1 GLN 223 HA 0.37 0.03 0.53 -0.75 4.36 4.53 1nbiA1 GLN 223 HB2 -0.07 0.02 0.15 -0.04 2.15 2.20 1nbiA1 GLN 223 HB3 0.03 -0.12 0.33 -0.04 2.02 2.22 1nbiA1 GLN 223 HG2 0.14 -0.02 -0.44 -0.04 2.40 2.04 1nbiA1 GLN 223 HG3 0.28 0.05 -0.13 -0.04 2.39 2.55 1nbiA1 GLN 223 HE21 0.06 0.00 -0.07 -0.04 6.97 6.92 1nbiA1 GLN 223 HE22 0.09 -0.03 -0.16 -0.04 7.69 7.55 1nbiA1 VAL 224 H 0.20 0.21 0.29 -0.55 8.24 8.39 1nbiA1 VAL 224 HA 0.10 0.10 0.70 -0.75 4.13 4.27 1nbiA1 VAL 224 HB 0.08 0.09 0.02 -0.04 2.12 2.27 1nbiA1 VAL 224 HG13 0.11 -0.02 -0.01 -0.04 0.97 1.01 1nbiA1 VAL 224 HG23 0.10 0.00 0.18 -0.04 0.95 1.19 1nbiA1 PRO 225 HA 0.06 -0.01 0.31 -0.51 4.44 4.29 1nbiA1 PRO 225 HB2 0.05 0.01 0.04 -0.04 2.28 2.34 1nbiA1 PRO 225 HB3 0.05 0.01 0.07 -0.04 2.02 2.11 1nbiA1 PRO 225 HG2 0.05 0.01 0.08 -0.04 2.03 2.13 1nbiA1 PRO 225 HG3 0.05 0.04 0.07 -0.04 2.03 2.15 1nbiA1 PRO 225 HD2 0.07 0.04 0.23 -0.04 3.68 3.98 1nbiA1 PRO 225 HD3 0.08 0.33 0.28 -0.04 3.65 4.29 1nbiA1 GLY 226 H 0.05 0.11 0.08 -0.55 8.43 8.11 1nbiA1 GLY 226 HA2 0.03 0.02 0.34 -0.51 4.01 3.89 1nbiA1 GLY 226 HA3 0.03 0.11 0.86 -0.51 4.01 4.50 1nbiA1 ALA 227 H 0.02 0.22 0.02 -0.55 8.40 8.12 1nbiA1 ALA 227 HA -0.01 -0.07 0.31 -0.75 4.34 3.82 1nbiA1 ALA 227 HB3 -0.02 0.09 -0.04 -0.04 1.41 1.40 1nbiA1 GLY 228 H 0.01 -0.03 -0.41 -0.55 8.43 7.45 1nbiA1 GLY 228 HA2 -0.00 -0.08 0.24 -0.51 4.01 3.66 1nbiA1 GLY 228 HA3 -0.01 0.13 0.86 -0.51 4.01 4.48 1nbiA1 ARG 229 H -0.00 0.11 0.09 -0.55 8.46 8.11 1nbiA1 ARG 229 HA 0.01 0.05 0.48 -0.75 4.34 4.13 1nbiA1 ARG 229 HB2 0.01 -0.10 0.14 -0.04 1.90 1.91 1nbiA1 ARG 229 HB3 0.00 -0.04 0.09 -0.04 1.80 1.81 1nbiA1 ARG 229 HG2 0.00 0.01 -0.07 -0.04 1.67 1.57 1nbiA1 ARG 229 HG3 0.01 0.21 -0.23 -0.04 1.67 1.61 1nbiA1 ARG 229 HD2 0.00 -0.06 0.02 -0.04 3.22 3.15 1nbiA1 ARG 229 HD3 -0.00 0.01 -0.00 -0.04 3.22 3.19 1nbiA1 ASP 230 H 0.01 0.04 0.10 -0.55 8.40 8.01 1nbiA1 ASP 230 HA 0.02 -0.01 0.39 -0.75 4.63 4.27 1nbiA1 ASP 230 HB2 0.02 0.01 0.02 -0.04 2.71 2.71 1nbiA1 ASP 230 HB3 0.01 -0.02 0.13 -0.04 2.70 2.78 1nbiA1 GLY 231 H 0.03 0.04 0.16 -0.55 8.43 8.11 1nbiA1 GLY 231 HA2 0.04 -0.03 0.33 -0.51 4.01 3.84 1nbiA1 GLY 231 HA3 0.03 -0.04 0.34 -0.51 4.01 3.83 1nbiA1 ALA 232 H 0.03 0.27 -0.04 -0.55 8.40 8.11 1nbiA1 ALA 232 HA 0.02 0.13 0.88 -0.75 4.34 4.62 1nbiA1 ALA 232 HB3 -0.00 0.04 -0.09 -0.04 1.41 1.31 1nbiA1 PRO 233 HA 0.03 -0.01 0.35 -0.51 4.44 4.30 1nbiA1 PRO 233 HB2 -0.11 0.01 -0.01 -0.04 2.28 2.13 1nbiA1 PRO 233 HB3 0.08 -0.04 0.08 -0.04 2.02 2.10 1nbiA1 PRO 233 HG2 0.04 0.02 0.07 -0.04 2.03 2.11 1nbiA1 PRO 233 HG3 0.12 0.03 0.04 -0.04 2.03 2.18 1nbiA1 PRO 233 HD2 -0.00 0.09 0.20 -0.04 3.68 3.92 1nbiA1 PRO 233 HD3 0.04 0.20 0.17 -0.04 3.65 4.02 1nbiA1 GLY 234 H -2.20 -0.00 0.01 -0.55 8.43 5.69 1nbiA1 GLY 234 HA2 -0.56 -0.06 0.38 -0.51 4.01 3.27 1nbiA1 GLY 234 HA3 -0.31 0.24 0.82 -0.51 4.01 4.25 1nbiA1 PHE 235 H -0.56 0.13 0.15 -0.55 8.34 7.51 1nbiA1 PHE 235 HA 0.04 0.18 1.07 -0.75 4.62 5.15 1nbiA1 PHE 235 HB2 0.02 -0.01 -0.26 -0.04 3.15 2.86 1nbiA1 PHE 235 HB3 0.03 0.06 -0.42 -0.04 3.06 2.69 1nbiA1 PHE 235 HD2 0.01 0.08 -0.16 -0.04 7.28 7.17 1nbiA1 PHE 235 HE2 0.01 0.10 -0.06 -0.04 7.38 7.39 1nbiA1 PHE 235 HZ 0.01 0.09 -0.01 -0.04 7.32 7.37 1nbiA1 SER 236 H 0.22 0.83 0.37 -0.55 8.46 9.34 1nbiA1 SER 236 HA 0.12 0.13 0.79 -0.75 4.49 4.77 1nbiA1 SER 236 HB2 0.13 0.04 0.08 -0.04 3.95 4.16 1nbiA1 SER 236 HB3 0.18 0.04 0.17 -0.04 3.93 4.28 1nbiA1 LYS 237 H 0.11 0.22 0.21 -0.55 8.42 8.41 1nbiA1 LYS 237 HA -0.07 0.23 1.07 -0.75 4.32 4.79 1nbiA1 LYS 237 HB2 0.03 -0.04 -0.04 -0.04 1.87 1.77 1nbiA1 LYS 237 HB3 -0.01 0.19 0.12 -0.04 1.79 2.05 1nbiA1 LYS 237 HG2 0.09 -0.08 -0.28 -0.04 1.46 1.16 1nbiA1 LYS 237 HG3 0.06 -0.00 0.05 -0.04 1.46 1.53 1nbiA1 LYS 237 HD2 0.07 0.01 -0.05 -0.04 1.69 1.68 1nbiA1 LYS 237 HD3 0.04 -0.00 -0.04 -0.04 1.68 1.63 1nbiA1 LYS 237 HE2 0.13 -0.02 -0.10 -0.04 2.99 2.96 1nbiA1 LYS 237 HE3 0.03 0.04 -0.09 -0.04 2.99 2.92 1nbiA1 PHE 238 H -0.38 0.53 0.28 -0.55 8.34 8.22 1nbiA1 PHE 238 HA 0.01 0.13 0.59 -0.75 4.62 4.60 1nbiA1 PHE 238 HB2 -0.06 -0.06 0.11 -0.04 3.15 3.11 1nbiA1 PHE 238 HB3 -0.01 0.04 -0.18 -0.04 3.06 2.87 1nbiA1 PHE 238 HD2 -0.04 0.04 -0.43 -0.04 7.28 6.81 1nbiA1 PHE 238 HE2 -0.63 0.04 -0.16 -0.04 7.38 6.59 1nbiA1 PHE 238 HZ -0.99 0.04 -0.13 -0.04 7.32 6.20 1nbiA1 ARG 239 H 0.23 0.23 0.21 -0.55 8.46 8.57 1nbiA1 ARG 239 HA 0.26 0.19 1.02 -0.75 4.34 5.06 1nbiA1 ARG 239 HB2 0.05 0.06 0.05 -0.04 1.90 2.01 1nbiA1 ARG 239 HB3 0.06 -0.07 -0.19 -0.04 1.80 1.56 1nbiA1 ARG 239 HG2 0.05 -0.06 -0.17 -0.04 1.67 1.45 1nbiA1 ARG 239 HG3 0.05 0.03 -0.28 -0.04 1.67 1.44 1nbiA1 ARG 239 HD2 0.02 0.01 -0.09 -0.04 3.22 3.13 1nbiA1 ARG 239 HD3 0.02 -0.03 -0.05 -0.04 3.22 3.13 1nbiA1 LEU 240 H 0.39 0.60 0.38 -0.55 8.37 9.19 1nbiA1 LEU 240 HA -0.01 0.13 0.98 -0.75 4.35 4.69 1nbiA1 LEU 240 HB2 0.46 0.00 0.10 -0.04 1.64 2.16 1nbiA1 LEU 240 HB3 -0.29 0.07 -0.04 -0.04 1.64 1.33 1nbiA1 LEU 240 HG 0.26 0.02 -0.01 -0.04 1.64 1.87 1nbiA1 LEU 240 HD13 -0.35 -0.03 -0.11 -0.04 0.93 0.40 1nbiA1 LEU 240 HD23 0.17 -0.02 -0.10 -0.04 0.89 0.90 1nbiA1 SER 241 H -0.16 0.22 0.24 -0.55 8.46 8.21 1nbiA1 SER 241 HA 0.10 0.24 1.12 -0.75 4.49 5.19 1nbiA1 SER 241 HB2 -0.03 0.03 0.09 -0.04 3.95 3.99 1nbiA1 SER 241 HB3 0.01 0.02 -0.03 -0.04 3.93 3.89 1nbiA1 TYR 242 H 0.26 0.73 0.34 -0.55 8.29 9.07 1nbiA1 TYR 242 HA -0.03 0.33 0.88 -0.75 4.56 4.98 1nbiA1 TYR 242 HB2 -0.04 -0.03 -0.06 -0.04 3.06 2.89 1nbiA1 TYR 242 HB3 0.10 -0.03 0.03 -0.04 2.98 3.04 1nbiA1 TYR 242 HD2 0.08 0.10 -0.05 -0.04 7.15 7.24 1nbiA1 TYR 242 HE2 0.22 0.07 -0.08 -0.04 6.85 7.02 1nbiA1 TYR 243 H 0.17 0.44 0.29 -0.55 8.29 8.64 1nbiA1 TYR 243 HA -0.20 0.22 0.78 -0.75 4.56 4.61 1nbiA1 TYR 243 HB2 -0.10 0.15 0.07 -0.04 3.06 3.14 1nbiA1 TYR 243 HB3 -0.30 -0.12 0.13 -0.04 2.98 2.64 1nbiA1 TYR 243 HD2 -0.56 -0.15 -0.17 -0.04 7.15 6.22 1nbiA1 TYR 243 HE2 -0.22 -0.07 -0.03 -0.04 6.85 6.50 1nbiA1 PRO 244 HA -1.54 0.12 0.65 -0.51 4.44 3.16 1nbiA1 PRO 244 HB2 -0.23 0.01 0.02 -0.04 2.28 2.03 1nbiA1 PRO 244 HB3 -0.57 0.02 -0.10 -0.04 2.02 1.33 1nbiA1 PRO 244 HG2 -0.36 0.02 -0.11 -0.04 2.03 1.54 1nbiA1 PRO 244 HG3 -0.35 0.02 -0.24 -0.04 2.03 1.42 1nbiA1 PRO 244 HD2 -1.26 0.21 -0.15 -0.04 3.68 2.43 1nbiA1 PRO 244 HD3 -0.65 0.15 -0.22 -0.04 3.65 2.89 1nbiA1 HIS 245 H 0.23 0.33 0.06 -0.55 8.41 8.48 1nbiA1 HIS 245 HA 0.24 0.06 0.41 -0.75 4.63 4.58 1nbiA1 HIS 245 HB2 -0.02 -0.02 0.12 -0.04 3.26 3.30 1nbiA1 HIS 245 HB3 -0.17 -0.01 -0.10 -0.04 3.20 2.88 1nbiA1 HIS 245 HD2 0.33 -0.02 -0.09 -0.04 6.97 7.14 1nbiA1 HIS 245 HE1 -0.39 0.13 -0.05 -0.04 7.75 7.40 1nbiA1 CYS 246 H 0.20 0.17 0.18 -0.55 8.50 8.50 1nbiA1 CYS 246 HA 0.13 0.06 0.69 -0.75 4.58 4.70 1nbiA1 CYS 246 HB2 0.12 -0.03 0.10 -0.04 2.97 3.12 1nbiA1 CYS 246 HB3 0.11 -0.05 0.04 -0.04 2.97 3.03 1nbiA1 LEU 247 H 0.11 0.14 0.13 -0.55 8.37 8.21 1nbiA1 LEU 247 HA 0.16 0.09 0.24 -0.75 4.35 4.09 1nbiA1 LEU 247 HB2 -0.26 0.02 0.14 -0.04 1.64 1.51 1nbiA1 LEU 247 HB3 -0.04 -0.06 0.12 -0.04 1.64 1.63 1nbiA1 LEU 247 HG -0.13 0.04 -0.12 -0.04 1.64 1.39 1nbiA1 LEU 247 HD13 0.05 -0.01 -0.06 -0.04 0.93 0.88 1nbiA1 LEU 247 HD23 -1.57 0.02 -0.04 -0.04 0.89 -0.74 1nbiA1 ALA 248 H 0.06 0.10 -0.08 -0.55 8.40 7.94 1nbiA1 ALA 248 HA 0.03 0.09 0.36 -0.75 4.34 4.07 1nbiA1 ALA 248 HB3 0.05 0.02 0.07 -0.04 1.41 1.51 1nbiA1 SER 249 H 0.12 0.07 -0.19 -0.55 8.46 7.92 1nbiA1 SER 249 HA 0.10 0.05 0.34 -0.75 4.49 4.21 1nbiA1 SER 249 HB2 0.14 0.01 0.09 -0.04 3.95 4.15 1nbiA1 SER 249 HB3 0.22 0.03 0.12 -0.04 3.93 4.25 1nbiA1 PHE 250 H 0.29 0.48 -0.14 -0.55 8.34 8.41 1nbiA1 PHE 250 HA 0.01 0.01 0.38 -0.75 4.62 4.27 1nbiA1 PHE 250 HB2 -0.07 -0.01 -0.07 -0.04 3.15 2.96 1nbiA1 PHE 250 HB3 0.23 0.06 -0.05 -0.04 3.06 3.25 1nbiA1 PHE 250 HD2 -0.42 0.01 -0.14 -0.04 7.28 6.69 1nbiA1 PHE 250 HE2 -0.34 0.02 -0.12 -0.04 7.38 6.90 1nbiA1 PHE 250 HZ -0.72 -0.03 -0.07 -0.04 7.32 6.45 1nbiA1 THR 251 H 0.32 0.66 -0.09 -0.55 8.28 8.62 1nbiA1 THR 251 HA 0.20 -0.02 0.27 -0.75 4.39 4.08 1nbiA1 THR 251 HB -0.01 0.26 0.22 -0.04 4.32 4.75 1nbiA1 THR 251 HG23 -0.42 -0.01 -0.17 -0.04 1.22 0.58 1nbiA1 GLU 252 H 0.00 0.50 -0.06 -0.55 8.60 8.50 1nbiA1 GLU 252 HA -0.04 0.02 0.41 -0.75 4.29 3.93 1nbiA1 GLU 252 HB2 -0.01 -0.01 0.07 -0.04 2.09 2.10 1nbiA1 GLU 252 HB3 0.01 0.10 0.13 -0.04 1.99 2.19 1nbiA1 GLU 252 HG2 0.01 0.09 -0.20 -0.04 2.34 2.20 1nbiA1 GLU 252 HG3 0.00 -0.02 -0.13 -0.04 2.34 2.15 1nbiA1 LEU 253 H -0.01 0.63 -0.03 -0.55 8.37 8.42 1nbiA1 LEU 253 HA -0.04 -0.04 0.29 -0.75 4.35 3.80 1nbiA1 LEU 253 HB2 -0.02 0.22 0.15 -0.04 1.64 1.95 1nbiA1 LEU 253 HB3 -0.32 -0.03 0.10 -0.04 1.64 1.36 1nbiA1 LEU 253 HG -0.13 -0.00 -0.17 -0.04 1.64 1.30 1nbiA1 LEU 253 HD13 -0.01 -0.01 -0.01 -0.04 0.93 0.86 1nbiA1 LEU 253 HD23 0.13 -0.03 -0.08 -0.04 0.89 0.86 1nbiA1 VAL 254 H -0.28 1.02 -0.08 -0.55 8.24 8.36 1nbiA1 VAL 254 HA -0.30 -0.03 0.35 -0.75 4.13 3.40 1nbiA1 VAL 254 HB -0.59 -0.03 0.02 -0.04 2.12 1.47 1nbiA1 VAL 254 HG13 0.31 0.10 -0.06 -0.04 0.97 1.27 1nbiA1 VAL 254 HG23 -0.04 -0.02 -0.09 -0.04 0.95 0.76 1nbiA1 GLN 255 H 0.07 0.61 -0.10 -0.55 8.47 8.50 1nbiA1 GLN 255 HA 0.22 -0.01 0.29 -0.75 4.36 4.11 1nbiA1 GLN 255 HB2 0.02 0.22 0.24 -0.04 2.15 2.59 1nbiA1 GLN 255 HB3 0.04 -0.04 -0.01 -0.04 2.02 1.98 1nbiA1 GLN 255 HG2 0.05 0.03 -0.05 -0.04 2.40 2.40 1nbiA1 GLN 255 HG3 0.16 -0.05 -0.07 -0.04 2.39 2.39 1nbiA1 GLN 255 HE21 -0.07 -0.03 -0.01 -0.04 6.97 6.81 1nbiA1 GLN 255 HE22 0.01 0.07 0.01 -0.04 7.69 7.73 1nbiA1 GLU 256 H 0.01 0.82 -0.04 -0.55 8.60 8.85 1nbiA1 GLU 256 HA 0.03 -0.06 0.29 -0.75 4.29 3.79 1nbiA1 GLU 256 HB2 0.00 -0.07 0.03 -0.04 2.09 2.01 1nbiA1 GLU 256 HB3 -0.02 0.18 0.06 -0.04 1.99 2.18 1nbiA1 GLU 256 HG2 -0.02 0.06 -0.31 -0.04 2.34 2.03 1nbiA1 GLU 256 HG3 0.00 -0.04 0.01 -0.04 2.34 2.27 1nbiA1 ALA 257 H -0.02 0.39 -0.77 -0.55 8.40 7.45 1nbiA1 ALA 257 HA -0.11 -0.01 0.40 -0.75 4.34 3.87 1nbiA1 ALA 257 HB3 -0.25 0.06 -0.01 -0.04 1.41 1.17 1nbiA1 PHE 258 H 0.19 0.65 -0.14 -0.55 8.34 8.48 1nbiA1 PHE 258 HA -0.02 0.18 0.60 -0.75 4.62 4.63 1nbiA1 PHE 258 HB2 -0.01 0.07 -0.06 -0.04 3.15 3.11 1nbiA1 PHE 258 HB3 -0.00 0.05 -0.07 -0.04 3.06 3.00 1nbiA1 PHE 258 HD2 -0.02 0.10 -0.01 -0.04 7.28 7.31 1nbiA1 PHE 258 HE2 -0.05 0.03 -0.09 -0.04 7.38 7.23 1nbiA1 PHE 258 HZ -0.05 -0.04 -0.12 -0.04 7.32 7.06 1nbiA1 GLY 259 H 0.04 0.44 -0.60 -0.55 8.43 7.76 1nbiA1 GLY 259 HA2 0.03 0.07 0.29 -0.51 4.01 3.88 1nbiA1 GLY 259 HA3 0.04 0.10 0.50 -0.51 4.01 4.14 1nbiA1 GLY 260 H 0.11 0.26 -0.40 -0.55 8.43 7.85 1nbiA1 GLY 260 HA2 0.05 -0.03 0.17 -0.51 4.01 3.69 1nbiA1 GLY 260 HA3 0.04 0.12 0.47 -0.51 4.01 4.12 1nbiA1 ARG 261 H 0.08 0.31 -0.96 -0.55 8.46 7.33 1nbiA1 ARG 261 HA 0.03 0.10 0.51 -0.75 4.34 4.23 1nbiA1 ARG 261 HB2 0.06 -0.33 0.21 -0.04 1.90 1.79 1nbiA1 ARG 261 HB3 0.04 0.05 0.03 -0.04 1.80 1.87 1nbiA1 ARG 261 HG2 0.06 0.08 -0.07 -0.04 1.67 1.70 1nbiA1 ARG 261 HG3 0.08 0.17 0.19 -0.04 1.67 2.06 1nbiA1 ARG 261 HD2 0.04 0.10 0.07 -0.04 3.22 3.39 1nbiA1 ARG 261 HD3 0.03 -0.05 0.04 -0.04 3.22 3.20 1nbiA1 CYS 262 H -0.00 0.58 0.22 -0.55 8.50 8.75 1nbiA1 CYS 262 HA -0.11 0.11 0.59 -0.75 4.58 4.42 1nbiA1 CYS 262 HB2 -0.54 -0.05 -0.16 -0.04 2.97 2.19 1nbiA1 CYS 262 HB3 -0.30 0.13 -0.11 -0.04 2.97 2.65 1nbiA1 GLN 263 H -0.17 0.48 0.26 -0.55 8.47 8.49 1nbiA1 GLN 263 HA -0.02 0.13 0.92 -0.75 4.36 4.64 1nbiA1 GLN 263 HB2 -0.07 0.02 0.24 -0.04 2.15 2.30 1nbiA1 GLN 263 HB3 -0.03 0.02 0.00 -0.04 2.02 1.98 1nbiA1 GLN 263 HG2 -0.01 0.01 0.01 -0.04 2.40 2.38 1nbiA1 GLN 263 HG3 -0.02 0.03 -0.05 -0.04 2.39 2.30 1nbiA1 GLN 263 HE21 0.01 -0.00 -0.02 -0.04 6.97 6.92 1nbiA1 GLN 263 HE22 0.00 0.03 -0.03 -0.04 7.69 7.65 1nbiA1 HIS 264 H 0.06 0.18 0.18 -0.55 8.41 8.28 1nbiA1 HIS 264 HA -0.08 0.27 1.04 -0.75 4.63 5.10 1nbiA1 HIS 264 HB2 -0.05 0.01 -0.03 -0.04 3.26 3.15 1nbiA1 HIS 264 HB3 -0.04 -0.02 0.05 -0.04 3.20 3.14 1nbiA1 HIS 264 HD2 -0.00 0.02 -0.06 -0.04 6.97 6.88 1nbiA1 HIS 264 HE1 -0.58 -0.07 -0.17 -0.04 7.75 6.89 1nbiA1 SER 265 H -0.52 0.38 0.24 -0.55 8.46 8.01 1nbiA1 SER 265 HA 0.10 0.06 0.73 -0.75 4.49 4.62 1nbiA1 SER 265 HB2 0.01 0.06 -0.34 -0.04 3.95 3.64 1nbiA1 SER 265 HB3 0.01 -0.04 0.06 -0.04 3.93 3.92 1nbiA1 VAL 266 H 0.07 0.21 0.20 -0.55 8.24 8.17 1nbiA1 VAL 266 HA -0.05 0.30 1.14 -0.75 4.13 4.77 1nbiA1 VAL 266 HB -0.28 -0.04 -0.05 -0.04 2.12 1.71 1nbiA1 VAL 266 HG13 0.07 -0.01 0.02 -0.04 0.97 1.02 1nbiA1 VAL 266 HG23 -0.05 0.01 -0.16 -0.04 0.95 0.71 1nbiA1 LEU 267 H 0.06 0.46 0.25 -0.55 8.37 8.60 1nbiA1 LEU 267 HA 0.14 0.14 0.94 -0.75 4.35 4.82 1nbiA1 LEU 267 HB2 -0.15 -0.04 0.08 -0.04 1.64 1.49 1nbiA1 LEU 267 HB3 -0.08 -0.26 0.07 -0.04 1.64 1.33 1nbiA1 LEU 267 HG 0.11 0.05 -0.32 -0.04 1.64 1.45 1nbiA1 LEU 267 HD13 0.04 0.02 -0.10 -0.04 0.93 0.84 1nbiA1 LEU 267 HD23 0.09 -0.01 -0.37 -0.04 0.89 0.56 1nbiA1 GLY 268 H 0.11 0.72 0.14 -0.55 8.43 8.85 1nbiA1 GLY 268 HA2 -0.07 0.16 0.69 -0.51 4.01 4.28 1nbiA1 GLY 268 HA3 0.14 0.05 0.36 -0.51 4.01 4.06 1nbiA1 ASP 269 H 0.04 0.22 0.00 -0.55 8.40 8.11 1nbiA1 ASP 269 HA -0.31 0.16 0.84 -0.75 4.63 4.57 1nbiA1 ASP 269 HB2 0.14 0.05 0.14 -0.04 2.71 3.00 1nbiA1 ASP 269 HB3 0.02 0.06 0.25 -0.04 2.70 2.99 1nbiA1 PHE 270 H -0.40 0.14 -0.50 -0.55 8.34 7.03 1nbiA1 PHE 270 HA -0.62 0.04 0.22 -0.75 4.62 3.51 1nbiA1 PHE 270 HB2 -0.26 0.41 0.36 -0.04 3.15 3.63 1nbiA1 PHE 270 HB3 -0.53 -0.03 0.24 -0.04 3.06 2.70 1nbiA1 PHE 270 HD2 -1.04 0.09 -0.14 -0.04 7.28 6.15 1nbiA1 PHE 270 HE2 -0.67 0.01 -0.12 -0.04 7.38 6.56 1nbiA1 PHE 270 HZ -0.56 -0.05 -0.11 -0.04 7.32 6.55 1nbiA1 LYS 271 H -0.06 0.05 0.02 -0.55 8.42 7.87 1nbiA1 LYS 271 HA 0.01 0.21 0.52 -0.75 4.32 4.30 1nbiA1 LYS 271 HB2 -0.06 -0.21 -0.12 -0.04 1.87 1.43 1nbiA1 LYS 271 HB3 -0.06 0.12 0.03 -0.04 1.79 1.85 1nbiA1 LYS 271 HG2 -0.03 0.19 0.11 -0.04 1.46 1.68 1nbiA1 LYS 271 HG3 -0.07 0.02 -0.41 -0.04 1.46 0.96 1nbiA1 LYS 271 HD2 -0.15 0.01 -0.00 -0.04 1.69 1.51 1nbiA1 LYS 271 HD3 -0.09 0.02 0.01 -0.04 1.68 1.59 1nbiA1 LYS 271 HE2 -0.16 0.02 -0.01 -0.04 2.99 2.79 1nbiA1 LYS 271 HE3 -0.23 -0.04 -0.07 -0.04 2.99 2.62 1nbiA1 PRO 272 HA 0.10 0.07 0.47 -0.51 4.44 4.56 1nbiA1 PRO 272 HB2 0.04 0.02 0.03 -0.04 2.28 2.32 1nbiA1 PRO 272 HB3 0.06 0.08 0.07 -0.04 2.02 2.19 1nbiA1 PRO 272 HG2 0.04 0.07 0.07 -0.04 2.03 2.17 1nbiA1 PRO 272 HG3 0.07 0.07 0.06 -0.04 2.03 2.20 1nbiA1 PRO 272 HD2 0.02 0.11 0.18 -0.04 3.68 3.95 1nbiA1 PRO 272 HD3 0.05 0.14 0.18 -0.04 3.65 3.98 1nbiA1 TYR 273 H 0.18 0.33 0.28 -0.55 8.29 8.53 1nbiA1 TYR 273 HA 0.10 0.17 1.04 -0.75 4.56 5.11 1nbiA1 TYR 273 HB2 0.18 -0.11 -0.21 -0.04 3.06 2.89 1nbiA1 TYR 273 HB3 0.13 0.11 -0.12 -0.04 2.98 3.06 1nbiA1 TYR 273 HD2 0.11 0.02 -0.11 -0.04 7.15 7.12 1nbiA1 TYR 273 HE2 0.06 0.04 -0.08 -0.04 6.85 6.83 1nbiA1 ARG 274 H -0.30 0.20 0.08 -0.55 8.46 7.89 1nbiA1 ARG 274 HA -0.24 0.21 0.87 -0.75 4.34 4.42 1nbiA1 ARG 274 HB2 -0.12 0.12 -0.03 -0.04 1.90 1.82 1nbiA1 ARG 274 HB3 -0.09 0.00 -0.03 -0.04 1.80 1.64 1nbiA1 ARG 274 HG2 -0.12 -0.09 0.14 -0.04 1.67 1.55 1nbiA1 ARG 274 HG3 -0.10 0.04 -0.01 -0.04 1.67 1.56 1nbiA1 ARG 274 HD2 -0.03 -0.02 -0.00 -0.04 3.22 3.13 1nbiA1 ARG 274 HD3 -0.04 0.04 -0.03 -0.04 3.22 3.15 1nbiA1 PRO 275 HA -0.18 -0.05 0.38 -0.51 4.44 4.08 1nbiA1 PRO 275 HB2 -0.04 0.06 0.02 -0.04 2.28 2.28 1nbiA1 PRO 275 HB3 0.01 -0.02 0.09 -0.04 2.02 2.06 1nbiA1 PRO 275 HG2 -0.03 0.06 0.08 -0.04 2.03 2.09 1nbiA1 PRO 275 HG3 -0.00 0.01 0.07 -0.04 2.03 2.06 1nbiA1 PRO 275 HD2 -0.12 0.11 0.20 -0.04 3.68 3.84 1nbiA1 PRO 275 HD3 -0.17 0.25 0.23 -0.04 3.65 3.92 1nbiA1 GLY 276 H 0.05 0.07 0.18 -0.55 8.43 8.19 1nbiA1 GLY 276 HA2 0.04 0.01 0.33 -0.51 4.01 3.88 1nbiA1 GLY 276 HA3 0.00 0.06 0.42 -0.51 4.01 3.98 1nbiA1 GLN 277 H -0.05 0.08 -0.13 -0.55 8.47 7.82 1nbiA1 GLN 277 HA -0.00 0.06 0.55 -0.75 4.36 4.21 1nbiA1 GLN 277 HB2 -0.08 0.02 0.12 -0.04 2.15 2.17 1nbiA1 GLN 277 HB3 -0.04 0.00 0.12 -0.04 2.02 2.05 1nbiA1 GLN 277 HG2 0.12 -0.05 -0.30 -0.04 2.40 2.13 1nbiA1 GLN 277 HG3 0.05 -0.05 0.08 -0.04 2.39 2.44 1nbiA1 GLN 277 HE21 0.25 -0.01 0.01 -0.04 6.97 7.18 1nbiA1 GLN 277 HE22 0.15 -0.10 0.04 -0.04 7.69 7.74 1nbiA1 ALA 278 H 0.04 0.07 0.15 -0.55 8.40 8.12 1nbiA1 ALA 278 HA 0.04 0.10 0.37 -0.75 4.34 4.10 1nbiA1 ALA 278 HB3 0.05 -0.02 0.10 -0.04 1.41 1.50 1nbiA1 TYR 279 H 0.17 -0.00 -0.01 -0.55 8.29 7.90 1nbiA1 TYR 279 HA -0.04 0.03 0.38 -0.75 4.56 4.18 1nbiA1 TYR 279 HB2 -0.01 0.00 0.08 -0.04 3.06 3.09 1nbiA1 TYR 279 HB3 0.02 -0.04 0.06 -0.04 2.98 2.98 1nbiA1 TYR 279 HD2 -0.01 -0.01 -0.11 -0.04 7.15 6.98 1nbiA1 TYR 279 HE2 -0.09 -0.10 -0.05 -0.04 6.85 6.57 1nbiA1 VAL 280 H -0.53 0.15 0.16 -0.55 8.24 7.47 1nbiA1 VAL 280 HA -0.28 0.19 0.89 -0.75 4.13 4.17 1nbiA1 VAL 280 HB -0.57 -0.03 0.17 -0.04 2.12 1.65 1nbiA1 VAL 280 HG13 -0.73 0.00 -0.07 -0.04 0.97 0.13 1nbiA1 VAL 280 HG23 -0.21 0.04 -0.01 -0.04 0.95 0.74 1nbiA1 PRO 281 HA -0.53 0.07 0.58 -0.51 4.44 4.05 1nbiA1 PRO 281 HB2 -0.59 0.32 -0.14 -0.04 2.28 1.83 1nbiA1 PRO 281 HB3 -0.12 -0.15 -0.01 -0.04 2.02 1.69 1nbiA1 PRO 281 HG2 -1.28 -0.02 -0.03 -0.04 2.03 0.67 1nbiA1 PRO 281 HG3 -0.52 0.01 0.04 -0.04 2.03 1.52 1nbiA1 PRO 281 HD2 -0.28 0.05 0.21 -0.04 3.68 3.62 1nbiA1 PRO 281 HD3 -0.10 0.35 0.10 -0.04 3.65 3.96 1nbiA1 CYS 282 H -0.34 0.08 0.19 -0.55 8.50 7.88 1nbiA1 CYS 282 HA -0.47 0.18 0.64 -0.75 4.58 4.19 1nbiA1 CYS 282 HB2 -0.30 0.21 0.13 -0.04 2.97 2.97 1nbiA1 CYS 282 HB3 -0.39 -0.16 0.19 -0.04 2.97 2.57 1nbiA1 TYR 283 H -0.31 0.09 0.13 -0.55 8.29 7.65 1nbiA1 TYR 283 HA -0.27 0.17 0.85 -0.75 4.56 4.56 1nbiA1 TYR 283 HB2 -0.37 0.02 0.01 -0.04 3.06 2.69 1nbiA1 TYR 283 HB3 -0.17 -0.06 -0.09 -0.04 2.98 2.62 1nbiA1 TYR 283 HD2 -0.15 -0.02 -0.14 -0.04 7.15 6.81 1nbiA1 TYR 283 HE2 0.06 -0.03 -0.09 -0.04 6.85 6.74 1nbiA1 PHE 284 H -0.14 0.27 0.14 -0.55 8.34 8.05 1nbiA1 PHE 284 HA -0.22 0.48 1.01 -0.75 4.62 5.14 1nbiA1 PHE 284 HB2 -0.54 0.04 0.17 -0.04 3.15 2.78 1nbiA1 PHE 284 HB3 -0.13 -0.03 0.06 -0.04 3.06 2.93 1nbiA1 PHE 284 HD2 -0.06 0.26 0.07 -0.04 7.28 7.51 1nbiA1 PHE 284 HE2 -0.91 -0.08 -0.04 -0.04 7.38 6.30 1nbiA1 PHE 284 HZ -0.58 0.01 -0.02 -0.04 7.32 6.69 1nbiA1 ILE 285 H -0.18 0.33 0.02 -0.55 8.25 7.87 1nbiA1 ILE 285 HA -0.13 0.03 0.54 -0.75 4.18 3.87 1nbiA1 ILE 285 HB -0.33 -0.04 0.09 -0.04 1.89 1.58 1nbiA1 ILE 285 HG12 -0.71 0.15 -0.08 -0.04 1.49 0.81 1nbiA1 ILE 285 HG13 -2.06 -0.01 -0.10 -0.04 1.21 -1.00 1nbiA1 ILE 285 HG23 -0.09 0.01 -0.20 -0.04 0.93 0.61 1nbiA1 ILE 285 HD13 -0.77 -0.02 -0.20 -0.04 0.88 -0.15 1nbiA1 HIS 286 H 0.10 0.64 0.46 -0.55 8.41 9.07 1nbiA1 HIS 286 HA -0.04 0.16 0.92 -0.75 4.63 4.92 1nbiA1 HIS 286 HB2 0.08 0.13 0.27 -0.04 3.26 3.70 1nbiA1 HIS 286 HB3 -0.04 0.01 -0.02 -0.04 3.20 3.11 1nbiA1 HIS 286 HD2 -0.05 -0.07 -0.50 -0.04 6.97 6.30 1nbiA1 HIS 286 HE1 0.42 -0.07 -0.13 -0.04 7.75 7.92 1nbiA1 VAL 287 H -0.05 0.86 0.45 -0.55 8.24 8.95 1nbiA1 VAL 287 HA 0.04 0.23 1.07 -0.75 4.13 4.72 1nbiA1 VAL 287 HB 0.08 0.00 0.10 -0.04 2.12 2.26 1nbiA1 VAL 287 HG13 -0.04 -0.00 -0.18 -0.04 0.97 0.72 1nbiA1 VAL 287 HG23 0.42 -0.03 -0.15 -0.04 0.95 1.15 1nbiA1 LEU 288 H -0.09 0.41 0.39 -0.55 8.37 8.54 1nbiA1 LEU 288 HA -0.25 0.45 1.13 -0.75 4.35 4.93 1nbiA1 LEU 288 HB2 -0.18 -0.03 0.12 -0.04 1.64 1.51 1nbiA1 LEU 288 HB3 -0.77 0.01 -0.09 -0.04 1.64 0.74 1nbiA1 LEU 288 HG 0.04 -0.03 -0.17 -0.04 1.64 1.44 1nbiA1 LEU 288 HD13 -0.27 0.03 -0.21 -0.04 0.93 0.45 1nbiA1 LEU 288 HD23 -0.29 0.11 -0.54 -0.04 0.89 0.13 1nbiA1 LYS 289 H -0.25 0.39 0.26 -0.55 8.42 8.26 1nbiA1 LYS 289 HA -0.14 0.42 1.01 -0.75 4.32 4.86 1nbiA1 LYS 289 HB2 -0.07 0.04 -0.01 -0.04 1.87 1.79 1nbiA1 LYS 289 HB3 -0.08 -0.12 0.18 -0.04 1.79 1.73 1nbiA1 LYS 289 HG2 -0.00 -0.08 -0.03 -0.04 1.46 1.30 1nbiA1 LYS 289 HG3 -0.04 -0.05 -0.38 -0.04 1.46 0.95 1nbiA1 LYS 289 HD2 0.00 0.12 -0.08 -0.04 1.69 1.70 1nbiA1 LYS 289 HD3 0.01 0.02 -0.03 -0.04 1.68 1.64 1nbiA1 LYS 289 HE2 0.08 -0.13 -0.01 -0.04 2.99 2.89 1nbiA1 LYS 289 HE3 0.04 -0.05 0.02 -0.04 2.99 2.95 1nbiA1 LYS 290 H -0.14 0.44 0.05 -0.55 8.42 8.22 1nbiA1 LYS 290 HA -0.17 0.05 0.67 -0.75 4.32 4.12 1nbiA1 LYS 290 HB2 0.20 0.01 0.04 -0.04 1.87 2.06 1nbiA1 LYS 290 HB3 0.08 0.08 0.06 -0.04 1.79 1.97 1nbiA1 LYS 290 HG2 0.12 -0.25 -0.08 -0.04 1.46 1.21 1nbiA1 LYS 290 HG3 0.39 0.05 0.09 -0.04 1.46 1.95 1nbiA1 LYS 290 HD2 0.20 0.22 -0.12 -0.04 1.69 1.94 1nbiA1 LYS 290 HD3 0.10 -0.11 -0.25 -0.04 1.68 1.38 1nbiA1 LYS 290 HE2 0.08 -0.00 -0.02 -0.04 2.99 3.01 1nbiA1 LYS 290 HE3 0.15 -0.09 0.01 -0.04 2.99 3.02 1nbiA1 THR 291 H -0.00 0.29 0.18 -0.55 8.28 8.20 1nbiA1 THR 291 HA 0.01 0.21 0.85 -0.75 4.39 4.70 1nbiA1 THR 291 HB 0.00 0.03 0.03 -0.04 4.32 4.34 1nbiA1 THR 291 HG23 -0.02 0.04 -0.21 -0.04 1.22 0.99 1nbiA1 GLY 292 H 0.06 0.13 0.09 -0.55 8.43 8.16 1nbiA1 GLY 292 HA2 0.04 0.13 0.28 -0.51 4.01 3.96 1nbiA1 GLY 292 HA3 0.04 0.04 0.22 -0.51 4.01 3.80