============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 42 rings ring int. center anis. iso. TYR 4 0.840 61.485 8.421 45.828 -99.200 -91.000 TYR 12 0.840 44.294 9.745 26.545 -99.200 -91.000 TYR 17 0.840 41.220 16.834 27.874 -99.200 -91.000 TYR 18 0.840 41.240 21.673 20.293 -99.200 -91.000 TRP 20 1.040 50.337 12.740 25.915 -99.200 -91.000 TRP6 20 1.020 49.311 11.703 27.749 -99.200 -91.000 PHE 48 1.000 60.016 12.816 29.871 -99.200 -91.000 HIS 58 0.900 38.053 8.829 22.434 -99.200 -91.000 HIS 65 0.900 59.720 8.172 31.851 -99.200 -91.000 PHE 66 1.000 55.279 10.788 38.265 -99.200 -91.000 TRP 77 1.040 52.992 8.544 43.486 -99.200 -91.000 TRP6 77 1.020 53.484 10.836 43.057 -99.200 -91.000 TRP 93 1.040 48.524 0.326 35.293 -99.200 -91.000 TRP6 93 1.020 50.790 0.870 34.902 -99.200 -91.000 PHE 101 1.000 58.983 2.226 32.028 -99.200 -91.000 HIS 102 0.900 61.744 7.751 27.590 -99.200 -91.000 PHE 105 1.000 63.227 7.379 23.205 -99.200 -91.000 TYR 112 0.840 47.268 3.103 18.460 -99.200 -91.000 TYR 114 0.840 38.557 4.035 13.638 -99.200 -91.000 TYR 117 0.840 25.530 3.005 15.722 -99.200 -91.000 HIS 119 0.900 20.884 2.253 11.847 -99.200 -91.000 HIS 132 0.900 26.636 7.601 11.238 -99.200 -91.000 PHE 133 1.000 31.772 3.522 6.078 -99.200 -91.000 TYR 134 0.840 24.012 7.280 4.993 -99.200 -91.000 HIS 143 0.900 40.091 -11.274 10.536 -99.200 -91.000 PHE 155 1.000 52.516 -1.353 7.143 -99.200 -91.000 PHE 158 1.000 47.449 1.111 3.627 -99.200 -91.000 TRP 169 1.040 60.518 -0.897 4.334 -99.200 -91.000 TRP6 169 1.020 59.918 -3.064 3.604 -99.200 -91.000 HIS 174 0.900 46.987 -8.035 17.418 -99.200 -91.000 HIS 180 0.900 32.668 -7.349 19.159 -99.200 -91.000 TYR 183 0.840 28.529 -0.210 18.752 -99.200 -91.000 PHE 193 1.000 50.590 1.185 14.919 -99.200 -91.000 HIS 195 0.900 50.991 12.165 11.673 -99.200 -91.000 HIS 196 0.900 46.946 11.441 10.860 -99.200 -91.000 HIS 211 0.900 30.920 -6.023 -0.480 -99.200 -91.000 TRP 217 1.040 41.977 -0.607 -3.310 -99.200 -91.000 TRP6 217 1.020 41.298 1.084 -1.817 -99.200 -91.000 TYR 240 0.840 38.062 4.231 22.355 -99.200 -91.000 TYR 246 0.840 56.154 0.015 28.402 -99.200 -91.000 TYR 250 0.840 61.650 -1.992 32.306 -99.200 -91.000 PHE 261 1.000 29.490 -2.099 28.357 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dj0B1 PRO 7 HA 0.00 -0.07 0.20 -0.51 4.44 4.06 1dj0B1 PRO 7 HB2 0.04 0.12 0.03 -0.04 2.28 2.43 1dj0B1 PRO 7 HB3 0.03 -0.07 0.08 -0.04 2.02 2.02 1dj0B1 PRO 7 HG2 0.03 0.02 -0.03 -0.04 2.03 2.01 1dj0B1 PRO 7 HG3 0.04 -0.03 0.02 -0.04 2.03 2.02 1dj0B1 PRO 7 HD2 0.02 -0.03 0.05 -0.04 3.68 3.67 1dj0B1 PRO 7 HD3 0.02 -0.03 0.04 -0.04 3.65 3.64 1dj0B1 PRO 8 HA -0.13 0.05 0.45 -0.51 4.44 4.30 1dj0B1 PRO 8 HB2 -0.54 0.06 -0.08 -0.04 2.28 1.68 1dj0B1 PRO 8 HB3 -0.17 -0.01 0.07 -0.04 2.02 1.87 1dj0B1 PRO 8 HG2 -0.25 0.05 0.02 -0.04 2.03 1.82 1dj0B1 PRO 8 HG3 -0.08 0.01 0.04 -0.04 2.03 1.96 1dj0B1 PRO 8 HD2 0.01 0.11 0.18 -0.04 3.68 3.94 1dj0B1 PRO 8 HD3 -0.03 0.09 0.13 -0.04 3.65 3.80 1dj0B1 VAL 9 H -0.17 0.14 0.15 -0.55 8.24 7.82 1dj0B1 VAL 9 HA -0.03 0.21 0.74 -0.75 4.13 4.29 1dj0B1 VAL 9 HB 0.00 0.01 0.02 -0.04 2.12 2.11 1dj0B1 VAL 9 HG13 0.01 0.02 -0.08 -0.04 0.97 0.88 1dj0B1 VAL 9 HG23 -0.05 -0.02 0.11 -0.04 0.95 0.95 1dj0B1 TYR 10 H 0.14 0.73 0.23 -0.55 8.29 8.85 1dj0B1 TYR 10 HA -0.03 0.08 0.80 -0.75 4.56 4.66 1dj0B1 TYR 10 HB2 -0.02 0.02 0.04 -0.04 3.06 3.06 1dj0B1 TYR 10 HB3 -0.06 -0.01 -0.05 -0.04 2.98 2.82 1dj0B1 TYR 10 HD2 0.06 0.05 -0.19 -0.04 7.15 7.03 1dj0B1 TYR 10 HE2 0.06 0.06 -0.16 -0.04 6.85 6.77 1dj0B1 LYS 11 H -0.01 0.22 0.18 -0.55 8.42 8.26 1dj0B1 LYS 11 HA -0.14 0.29 1.08 -0.75 4.32 4.79 1dj0B1 LYS 11 HB2 -0.05 -0.04 -0.02 -0.04 1.87 1.72 1dj0B1 LYS 11 HB3 -0.07 0.11 0.03 -0.04 1.79 1.82 1dj0B1 LYS 11 HG2 -0.10 -0.07 -0.21 -0.04 1.46 1.05 1dj0B1 LYS 11 HG3 -0.01 0.00 -0.05 -0.04 1.46 1.36 1dj0B1 LYS 11 HD2 -0.09 0.10 -0.07 -0.04 1.69 1.58 1dj0B1 LYS 11 HD3 -0.32 0.00 -0.11 -0.04 1.68 1.21 1dj0B1 LYS 11 HE2 -0.21 -0.13 -0.07 -0.04 2.99 2.53 1dj0B1 LYS 11 HE3 -0.08 -0.07 -0.03 -0.04 2.99 2.77 1dj0B1 ILE 12 H -0.57 0.67 0.33 -0.55 8.25 8.12 1dj0B1 ILE 12 HA -0.30 0.13 1.06 -0.75 4.18 4.31 1dj0B1 ILE 12 HB -1.69 -0.01 -0.01 -0.04 1.89 0.13 1dj0B1 ILE 12 HG12 -0.32 -0.00 -0.15 -0.04 1.49 0.98 1dj0B1 ILE 12 HG13 -0.44 -0.10 -0.61 -0.04 1.21 0.03 1dj0B1 ILE 12 HG23 -0.48 -0.00 -0.19 -0.04 0.93 0.21 1dj0B1 ILE 12 HD13 -0.79 0.00 -0.15 -0.04 0.88 -0.09 1dj0B1 ALA 13 H -0.17 0.71 0.36 -0.55 8.40 8.76 1dj0B1 ALA 13 HA -0.01 0.27 1.16 -0.75 4.34 5.01 1dj0B1 ALA 13 HB3 -0.15 -0.01 0.04 -0.04 1.41 1.25 1dj0B1 LEU 14 H -0.09 0.56 0.35 -0.55 8.37 8.64 1dj0B1 LEU 14 HA -0.42 0.27 1.07 -0.75 4.35 4.52 1dj0B1 LEU 14 HB2 -0.11 -0.14 -0.06 -0.04 1.64 1.30 1dj0B1 LEU 14 HB3 -0.22 0.11 -0.02 -0.04 1.64 1.47 1dj0B1 LEU 14 HG 0.13 -0.08 -0.39 -0.04 1.64 1.26 1dj0B1 LEU 14 HD13 0.03 -0.01 -0.12 -0.04 0.93 0.78 1dj0B1 LEU 14 HD23 0.07 0.03 0.00 -0.04 0.89 0.96 1dj0B1 GLY 15 H -1.92 0.37 0.25 -0.55 8.43 6.58 1dj0B1 GLY 15 HA2 -0.70 0.30 0.93 -0.51 4.01 4.03 1dj0B1 GLY 15 HA3 -1.59 0.04 0.37 -0.51 4.01 2.32 1dj0B1 ILE 16 H -0.16 0.68 0.12 -0.55 8.25 8.34 1dj0B1 ILE 16 HA -0.04 0.26 1.02 -0.75 4.18 4.66 1dj0B1 ILE 16 HB 0.13 -0.11 -0.15 -0.04 1.89 1.72 1dj0B1 ILE 16 HG12 -0.07 0.02 -0.45 -0.04 1.49 0.95 1dj0B1 ILE 16 HG13 0.18 -0.08 -0.23 -0.04 1.21 1.04 1dj0B1 ILE 16 HG23 0.29 -0.01 -0.26 -0.04 0.93 0.91 1dj0B1 ILE 16 HD13 -0.02 0.04 -0.22 -0.04 0.88 0.63 1dj0B1 GLU 17 H 0.06 0.73 0.32 -0.55 8.60 9.17 1dj0B1 GLU 17 HA -0.02 0.19 0.75 -0.75 4.29 4.46 1dj0B1 GLU 17 HB2 0.01 0.08 -0.04 -0.04 2.09 2.10 1dj0B1 GLU 17 HB3 0.04 -0.03 0.03 -0.04 1.99 1.99 1dj0B1 GLU 17 HG2 0.03 -0.08 -0.17 -0.04 2.34 2.07 1dj0B1 GLU 17 HG3 -0.01 0.11 0.23 -0.04 2.34 2.63 1dj0B1 TYR 18 H -0.19 0.70 0.40 -0.55 8.29 8.65 1dj0B1 TYR 18 HA 0.07 0.23 0.69 -0.75 4.56 4.79 1dj0B1 TYR 18 HB2 0.05 0.12 -0.07 -0.04 3.06 3.12 1dj0B1 TYR 18 HB3 0.04 0.04 -0.02 -0.04 2.98 3.00 1dj0B1 TYR 18 HD2 0.13 0.04 -0.42 -0.04 7.15 6.85 1dj0B1 TYR 18 HE2 0.10 0.09 -0.12 -0.04 6.85 6.88 1dj0B1 ASP 19 H 0.21 0.56 0.26 -0.55 8.40 8.88 1dj0B1 ASP 19 HA 0.23 0.09 0.74 -0.75 4.63 4.94 1dj0B1 ASP 19 HB2 0.07 0.05 0.15 -0.04 2.71 2.94 1dj0B1 ASP 19 HB3 0.15 0.05 0.28 -0.04 2.70 3.13 1dj0B1 GLY 20 H 0.63 0.26 -0.03 -0.55 8.43 8.74 1dj0B1 GLY 20 HA2 0.35 0.06 0.52 -0.51 4.01 4.44 1dj0B1 GLY 20 HA3 0.10 0.35 0.12 -0.51 4.01 4.08 1dj0B1 SER 21 H 0.19 0.07 -0.35 -0.55 8.46 7.82 1dj0B1 SER 21 HA -0.02 0.12 0.15 -0.75 4.49 3.99 1dj0B1 SER 21 HB2 0.01 0.01 0.06 -0.04 3.95 3.99 1dj0B1 SER 21 HB3 0.15 0.14 0.08 -0.04 3.93 4.26 1dj0B1 LYS 22 H -0.05 0.12 -0.24 -0.55 8.42 7.70 1dj0B1 LYS 22 HA -0.20 0.21 0.80 -0.75 4.32 4.38 1dj0B1 LYS 22 HB2 -0.44 0.01 0.01 -0.04 1.87 1.40 1dj0B1 LYS 22 HB3 -0.33 0.01 0.14 -0.04 1.79 1.56 1dj0B1 LYS 22 HG2 -0.11 0.06 -0.04 -0.04 1.46 1.33 1dj0B1 LYS 22 HG3 -0.08 -0.08 -0.11 -0.04 1.46 1.14 1dj0B1 LYS 22 HD2 -0.08 -0.02 -0.02 -0.04 1.69 1.53 1dj0B1 LYS 22 HD3 -0.12 0.01 0.01 -0.04 1.68 1.54 1dj0B1 LYS 22 HE2 -0.04 0.01 -0.01 -0.04 2.99 2.91 1dj0B1 LYS 22 HE3 -0.05 0.02 -0.02 -0.04 2.99 2.90 1dj0B1 TYR 23 H -0.03 0.40 -0.25 -0.55 8.29 7.86 1dj0B1 TYR 23 HA 0.02 0.20 0.82 -0.75 4.56 4.85 1dj0B1 TYR 23 HB2 -0.04 0.02 -0.01 -0.04 3.06 2.99 1dj0B1 TYR 23 HB3 -0.05 -0.00 -0.01 -0.04 2.98 2.87 1dj0B1 TYR 23 HD2 -0.02 -0.00 -0.26 -0.04 7.15 6.83 1dj0B1 TYR 23 HE2 -0.02 0.04 -0.11 -0.04 6.85 6.72 1dj0B1 TYR 24 H 0.30 0.80 0.22 -0.55 8.29 9.06 1dj0B1 TYR 24 HA 0.04 0.10 0.87 -0.75 4.56 4.81 1dj0B1 TYR 24 HB2 0.02 0.14 0.09 -0.04 3.06 3.27 1dj0B1 TYR 24 HB3 0.02 -0.07 0.18 -0.04 2.98 3.07 1dj0B1 TYR 24 HD2 0.01 0.00 -0.02 -0.04 7.15 7.09 1dj0B1 TYR 24 HE2 -0.01 0.00 -0.03 -0.04 6.85 6.77 1dj0B1 GLY 25 H 0.08 0.18 -0.41 -0.55 8.43 7.74 1dj0B1 GLY 25 HA2 0.11 0.19 -0.08 -0.51 4.01 3.72 1dj0B1 GLY 25 HA3 0.11 0.10 0.62 -0.51 4.01 4.34 1dj0B1 TRP 26 H 0.25 0.66 0.28 -0.55 7.97 8.60 1dj0B1 TRP 26 HA -0.23 -0.02 0.52 -0.75 4.62 4.13 1dj0B1 TRP 26 HB2 -0.07 0.05 0.21 -0.04 3.23 3.38 1dj0B1 TRP 26 HB3 -0.03 -0.05 0.29 -0.04 3.23 3.40 1dj0B1 TRP 26 HD1 -0.05 0.01 -0.18 -0.04 7.22 6.95 1dj0B1 TRP 26 HE1 -0.10 0.04 -0.11 -0.04 10.20 9.99 1dj0B1 TRP 26 HE3 -0.67 0.04 -0.05 -0.04 7.59 6.87 1dj0B1 TRP 26 HZ2 -0.12 0.02 -0.18 -0.04 7.44 7.12 1dj0B1 TRP 26 HZ3 -0.36 0.08 -0.18 -0.04 7.13 6.64 1dj0B1 TRP 26 HH2 -0.12 0.07 -0.19 -0.04 7.19 6.91 1dj0B1 GLN 27 H 0.18 0.11 0.02 -0.55 8.47 8.23 1dj0B1 GLN 27 HA -0.04 -0.03 0.29 -0.75 4.36 3.82 1dj0B1 GLN 27 HB2 0.20 -0.06 0.10 -0.04 2.15 2.34 1dj0B1 GLN 27 HB3 0.09 0.02 0.08 -0.04 2.02 2.16 1dj0B1 GLN 27 HG2 0.02 0.16 -0.25 -0.04 2.40 2.29 1dj0B1 GLN 27 HG3 0.04 -0.05 0.06 -0.04 2.39 2.40 1dj0B1 GLN 27 HE21 0.04 -0.02 0.01 -0.04 6.97 6.96 1dj0B1 GLN 27 HE22 0.02 0.10 0.01 -0.04 7.69 7.78 1dj0B1 ARG 28 H -0.15 0.08 0.19 -0.55 8.46 8.03 1dj0B1 ARG 28 HA -0.13 0.07 0.58 -0.75 4.34 4.10 1dj0B1 ARG 28 HB2 -0.17 -0.01 0.09 -0.04 1.90 1.77 1dj0B1 ARG 28 HB3 -0.22 -0.06 0.14 -0.04 1.80 1.62 1dj0B1 ARG 28 HG2 -0.12 0.02 0.00 -0.04 1.67 1.53 1dj0B1 ARG 28 HG3 -0.08 0.00 -0.18 -0.04 1.67 1.37 1dj0B1 ARG 28 HD2 -0.07 0.00 -0.13 -0.04 3.22 2.98 1dj0B1 ARG 28 HD3 -0.10 0.03 -0.02 -0.04 3.22 3.09 1dj0B1 GLN 29 H -0.07 0.39 0.30 -0.55 8.47 8.55 1dj0B1 GLN 29 HA -0.03 0.11 0.34 -0.75 4.36 4.02 1dj0B1 GLN 29 HB2 -0.02 -0.14 0.17 -0.04 2.15 2.12 1dj0B1 GLN 29 HB3 -0.02 0.13 0.21 -0.04 2.02 2.31 1dj0B1 GLN 29 HG2 -0.01 -0.01 -0.05 -0.04 2.40 2.30 1dj0B1 GLN 29 HG3 -0.01 0.15 -0.46 -0.04 2.39 2.02 1dj0B1 GLN 29 HE21 -0.02 0.42 0.02 -0.04 6.97 7.35 1dj0B1 GLN 29 HE22 -0.02 0.43 0.03 -0.04 7.69 8.08 1dj0B1 ASN 30 H -0.03 0.17 0.12 -0.55 8.53 8.25 1dj0B1 ASN 30 HA -0.04 0.18 0.60 -0.75 4.76 4.74 1dj0B1 ASN 30 HB2 -0.03 -0.00 0.07 -0.04 2.88 2.88 1dj0B1 ASN 30 HB3 -0.03 0.05 0.17 -0.04 2.79 2.94 1dj0B1 ASN 30 HD21 -0.03 0.03 -0.07 -0.04 7.03 6.92 1dj0B1 ASN 30 HD22 -0.03 0.05 -0.16 -0.04 7.74 7.56 1dj0B1 GLU 31 H -0.04 -0.02 -0.32 -0.55 8.60 7.67 1dj0B1 GLU 31 HA -0.06 0.23 0.85 -0.75 4.29 4.56 1dj0B1 GLU 31 HB2 -0.05 -0.04 0.08 -0.04 2.09 2.03 1dj0B1 GLU 31 HB3 -0.08 0.03 -0.03 -0.04 1.99 1.88 1dj0B1 GLU 31 HG2 -0.03 0.02 -0.01 -0.04 2.34 2.27 1dj0B1 GLU 31 HG3 -0.04 0.06 -0.05 -0.04 2.34 2.28 1dj0B1 VAL 32 H -0.07 0.07 0.04 -0.55 8.24 7.74 1dj0B1 VAL 32 HA -0.14 0.26 0.95 -0.75 4.13 4.46 1dj0B1 VAL 32 HB -0.15 0.04 -0.02 -0.04 2.12 1.96 1dj0B1 VAL 32 HG13 -0.78 -0.02 0.13 -0.04 0.97 0.26 1dj0B1 VAL 32 HG23 -0.35 0.01 -0.16 -0.04 0.95 0.41 1dj0B1 ARG 33 H -0.02 0.14 0.14 -0.55 8.46 8.18 1dj0B1 ARG 33 HA 0.02 0.01 0.43 -0.75 4.34 4.06 1dj0B1 ARG 33 HB2 0.06 0.01 0.19 -0.04 1.90 2.13 1dj0B1 ARG 33 HB3 0.16 0.02 0.09 -0.04 1.80 2.03 1dj0B1 ARG 33 HG2 0.11 -0.04 0.09 -0.04 1.67 1.79 1dj0B1 ARG 33 HG3 0.03 0.01 0.06 -0.04 1.67 1.74 1dj0B1 ARG 33 HD2 0.15 -0.01 -0.06 -0.04 3.22 3.27 1dj0B1 ARG 33 HD3 0.04 -0.00 0.01 -0.04 3.22 3.23 1dj0B1 SER 34 H -0.01 0.13 0.24 -0.55 8.46 8.26 1dj0B1 SER 34 HA 0.01 0.22 0.88 -0.75 4.49 4.86 1dj0B1 SER 34 HB2 -0.27 0.17 -0.35 -0.04 3.95 3.46 1dj0B1 SER 34 HB3 -0.09 0.22 -0.25 -0.04 3.93 3.78 1dj0B1 VAL 35 H -0.44 0.57 0.23 -0.55 8.24 8.04 1dj0B1 VAL 35 HA -0.97 0.09 0.45 -0.75 4.13 2.95 1dj0B1 VAL 35 HB -0.95 -0.06 0.12 -0.04 2.12 1.19 1dj0B1 VAL 35 HG13 -0.86 0.01 -0.14 -0.04 0.97 -0.06 1dj0B1 VAL 35 HG23 -0.69 0.05 -0.09 -0.04 0.95 0.17 1dj0B1 GLN 36 H -1.18 0.66 0.10 -0.55 8.47 7.51 1dj0B1 GLN 36 HA -1.12 0.04 0.37 -0.75 4.36 2.88 1dj0B1 GLN 36 HB2 -1.49 0.00 0.06 -0.04 2.15 0.68 1dj0B1 GLN 36 HB3 -0.62 -0.03 0.15 -0.04 2.02 1.48 1dj0B1 GLN 36 HG2 -0.31 0.02 -0.22 -0.04 2.40 1.86 1dj0B1 GLN 36 HG3 -0.26 -0.00 0.02 -0.04 2.39 2.10 1dj0B1 GLN 36 HE21 -0.13 0.05 0.08 -0.04 6.97 6.93 1dj0B1 GLN 36 HE22 -0.18 -0.05 0.08 -0.04 7.69 7.50 1dj0B1 GLU 37 H -0.37 0.10 -0.28 -0.55 8.60 7.50 1dj0B1 GLU 37 HA -0.20 0.07 0.50 -0.75 4.29 3.91 1dj0B1 GLU 37 HB2 -0.15 -0.03 0.13 -0.04 2.09 1.99 1dj0B1 GLU 37 HB3 -0.15 0.02 0.14 -0.04 1.99 1.96 1dj0B1 GLU 37 HG2 -0.09 0.04 -0.17 -0.04 2.34 2.08 1dj0B1 GLU 37 HG3 -0.10 -0.01 0.05 -0.04 2.34 2.24 1dj0B1 LYS 38 H -0.28 0.36 -0.15 -0.55 8.42 7.79 1dj0B1 LYS 38 HA -0.11 0.05 0.41 -0.75 4.32 3.92 1dj0B1 LYS 38 HB2 -0.28 0.08 0.13 -0.04 1.87 1.75 1dj0B1 LYS 38 HB3 -0.10 0.03 0.04 -0.04 1.79 1.73 1dj0B1 LYS 38 HG2 -0.06 0.08 0.11 -0.04 1.46 1.55 1dj0B1 LYS 38 HG3 0.10 -0.02 0.02 -0.04 1.46 1.51 1dj0B1 LYS 38 HD2 0.01 0.06 0.05 -0.04 1.69 1.76 1dj0B1 LYS 38 HD3 -0.03 -0.04 -0.02 -0.04 1.68 1.55 1dj0B1 LYS 38 HE2 0.15 -0.02 0.00 -0.04 2.99 3.09 1dj0B1 LYS 38 HE3 0.08 0.01 0.01 -0.04 2.99 3.05 1dj0B1 LEU 39 H -0.34 0.51 -0.10 -0.55 8.37 7.89 1dj0B1 LEU 39 HA -0.14 0.08 0.45 -0.75 4.35 3.98 1dj0B1 LEU 39 HB2 -0.25 0.02 0.02 -0.04 1.64 1.39 1dj0B1 LEU 39 HB3 -0.30 0.03 0.08 -0.04 1.64 1.41 1dj0B1 LEU 39 HG -0.13 -0.02 -0.25 -0.04 1.64 1.20 1dj0B1 LEU 39 HD13 -0.06 0.00 -0.08 -0.04 0.93 0.76 1dj0B1 LEU 39 HD23 0.10 -0.01 -0.15 -0.04 0.89 0.78 1dj0B1 GLU 40 H -0.22 0.63 -0.09 -0.55 8.60 8.37 1dj0B1 GLU 40 HA -0.16 -0.02 0.40 -0.75 4.29 3.76 1dj0B1 GLU 40 HB2 -0.16 0.05 0.21 -0.04 2.09 2.15 1dj0B1 GLU 40 HB3 -0.12 0.07 0.13 -0.04 1.99 2.03 1dj0B1 GLU 40 HG2 -0.16 -0.04 -0.01 -0.04 2.34 2.10 1dj0B1 GLU 40 HG3 -0.20 0.08 0.09 -0.04 2.34 2.26 1dj0B1 LYS 41 H -0.12 0.53 -0.15 -0.55 8.42 8.12 1dj0B1 LYS 41 HA -0.06 -0.02 0.46 -0.75 4.32 3.95 1dj0B1 LYS 41 HB2 -0.07 0.11 0.20 -0.04 1.87 2.07 1dj0B1 LYS 41 HB3 -0.05 -0.01 0.02 -0.04 1.79 1.71 1dj0B1 LYS 41 HG2 -0.05 -0.05 0.03 -0.04 1.46 1.36 1dj0B1 LYS 41 HG3 -0.08 0.01 0.06 -0.04 1.46 1.42 1dj0B1 LYS 41 HD2 -0.06 -0.01 -0.10 -0.04 1.69 1.48 1dj0B1 LYS 41 HD3 -0.04 0.00 -0.01 -0.04 1.68 1.59 1dj0B1 LYS 41 HE2 -0.04 -0.00 -0.01 -0.04 2.99 2.89 1dj0B1 LYS 41 HE3 -0.06 -0.03 -0.02 -0.04 2.99 2.84 1dj0B1 ALA 42 H -0.08 0.53 -0.18 -0.55 8.40 8.12 1dj0B1 ALA 42 HA -0.03 0.05 0.46 -0.75 4.34 4.07 1dj0B1 ALA 42 HB3 -0.04 0.04 -0.00 -0.04 1.41 1.37 1dj0B1 LEU 43 H -0.09 0.63 -0.09 -0.55 8.37 8.27 1dj0B1 LEU 43 HA 0.06 0.02 0.48 -0.75 4.35 4.16 1dj0B1 LEU 43 HB2 -0.22 0.07 0.08 -0.04 1.64 1.53 1dj0B1 LEU 43 HB3 -0.35 -0.05 -0.09 -0.04 1.64 1.11 1dj0B1 LEU 43 HG -0.15 0.05 -0.03 -0.04 1.64 1.47 1dj0B1 LEU 43 HD13 -0.55 -0.02 -0.21 -0.04 0.93 0.11 1dj0B1 LEU 43 HD23 -0.32 -0.01 -0.08 -0.04 0.89 0.44 1dj0B1 SER 44 H -0.05 0.60 -0.16 -0.55 8.46 8.31 1dj0B1 SER 44 HA 0.03 0.16 0.47 -0.75 4.49 4.40 1dj0B1 SER 44 HB2 -0.03 0.11 0.14 -0.04 3.95 4.14 1dj0B1 SER 44 HB3 -0.00 -0.07 -0.06 -0.04 3.93 3.76 1dj0B1 GLN 45 H -0.01 0.46 -0.29 -0.55 8.47 8.08 1dj0B1 GLN 45 HA -0.01 -0.00 0.43 -0.75 4.36 4.02 1dj0B1 GLN 45 HB2 -0.02 0.05 0.14 -0.04 2.15 2.28 1dj0B1 GLN 45 HB3 -0.02 0.16 0.17 -0.04 2.02 2.29 1dj0B1 GLN 45 HG2 -0.02 0.01 -0.00 -0.04 2.40 2.34 1dj0B1 GLN 45 HG3 -0.03 -0.01 -0.11 -0.04 2.39 2.20 1dj0B1 GLN 45 HE21 -0.01 -0.04 0.01 -0.04 6.97 6.88 1dj0B1 GLN 45 HE22 -0.02 -0.00 -0.00 -0.04 7.69 7.62 1dj0B1 VAL 46 H 0.01 0.43 -0.20 -0.55 8.24 7.92 1dj0B1 VAL 46 HA -0.10 0.01 0.29 -0.75 4.13 3.58 1dj0B1 VAL 46 HB 0.03 0.09 0.06 -0.04 2.12 2.27 1dj0B1 VAL 46 HG13 -0.55 -0.02 -0.23 -0.04 0.97 0.13 1dj0B1 VAL 46 HG23 -0.06 0.02 -0.14 -0.04 0.95 0.73 1dj0B1 ALA 47 H 0.09 0.55 -0.17 -0.55 8.40 8.32 1dj0B1 ALA 47 HA 0.10 0.03 0.44 -0.75 4.34 4.16 1dj0B1 ALA 47 HB3 0.33 -0.02 -0.01 -0.04 1.41 1.66 1dj0B1 ASN 48 H 0.03 0.43 -0.34 -0.55 8.53 8.11 1dj0B1 ASN 48 HA 0.02 0.03 0.29 -0.75 4.76 4.34 1dj0B1 ASN 48 HB2 0.00 0.04 -0.21 -0.04 2.88 2.68 1dj0B1 ASN 48 HB3 0.03 0.05 0.06 -0.04 2.79 2.89 1dj0B1 ASN 48 HD21 0.01 -0.07 0.04 -0.04 7.03 6.97 1dj0B1 ASN 48 HD22 0.01 -0.00 0.04 -0.04 7.74 7.75 1dj0B1 GLU 49 H 0.06 0.37 -0.08 -0.55 8.60 8.40 1dj0B1 GLU 49 HA 0.04 0.06 0.41 -0.75 4.29 4.05 1dj0B1 GLU 49 HB2 0.07 -0.01 0.07 -0.04 2.09 2.17 1dj0B1 GLU 49 HB3 0.07 0.14 -0.06 -0.04 1.99 2.09 1dj0B1 GLU 49 HG2 0.13 0.02 -0.32 -0.04 2.34 2.12 1dj0B1 GLU 49 HG3 0.11 0.07 -0.40 -0.04 2.34 2.08 1dj0B1 PRO 50 HA 0.00 0.04 0.41 -0.51 4.44 4.38 1dj0B1 PRO 50 HB2 0.02 -0.00 0.08 -0.04 2.28 2.34 1dj0B1 PRO 50 HB3 0.00 0.02 0.04 -0.04 2.02 2.04 1dj0B1 PRO 50 HG2 0.02 0.02 0.07 -0.04 2.03 2.10 1dj0B1 PRO 50 HG3 0.01 0.04 0.04 -0.04 2.03 2.08 1dj0B1 PRO 50 HD2 0.04 0.10 0.17 -0.04 3.68 3.95 1dj0B1 PRO 50 HD3 0.03 0.15 0.18 -0.04 3.65 3.96 1dj0B1 ILE 51 H -0.02 0.18 0.23 -0.55 8.25 8.08 1dj0B1 ILE 51 HA 0.05 0.21 0.93 -0.75 4.18 4.61 1dj0B1 ILE 51 HB -0.11 -0.02 0.06 -0.04 1.89 1.77 1dj0B1 ILE 51 HG12 0.04 0.19 -0.26 -0.04 1.49 1.42 1dj0B1 ILE 51 HG13 -0.02 -0.01 -0.33 -0.04 1.21 0.82 1dj0B1 ILE 51 HG23 -0.30 -0.01 -0.23 -0.04 0.93 0.36 1dj0B1 ILE 51 HD13 0.20 0.03 -0.11 -0.04 0.88 0.96 1dj0B1 THR 52 H 0.06 0.25 0.19 -0.55 8.28 8.23 1dj0B1 THR 52 HA -0.12 0.14 0.98 -0.75 4.39 4.64 1dj0B1 THR 52 HB 0.02 -0.01 0.13 -0.04 4.32 4.41 1dj0B1 THR 52 HG23 -0.38 0.00 -0.07 -0.04 1.22 0.73 1dj0B1 VAL 53 H -0.19 0.12 0.14 -0.55 8.24 7.76 1dj0B1 VAL 53 HA -0.00 0.39 1.14 -0.75 4.13 4.90 1dj0B1 VAL 53 HB 0.08 0.01 0.00 -0.04 2.12 2.17 1dj0B1 VAL 53 HG13 -0.09 0.01 -0.24 -0.04 0.97 0.61 1dj0B1 VAL 53 HG23 0.07 -0.03 -0.12 -0.04 0.95 0.83 1dj0B1 PHE 54 H -0.03 0.58 0.37 -0.55 8.34 8.71 1dj0B1 PHE 54 HA -0.01 0.13 0.88 -0.75 4.62 4.86 1dj0B1 PHE 54 HB2 -0.86 -0.08 0.16 -0.04 3.15 2.33 1dj0B1 PHE 54 HB3 -0.17 -0.02 0.05 -0.04 3.06 2.88 1dj0B1 PHE 54 HD2 -0.21 0.06 -0.02 -0.04 7.28 7.07 1dj0B1 PHE 54 HE2 0.07 0.02 -0.04 -0.04 7.38 7.38 1dj0B1 PHE 54 HZ 0.07 0.00 -0.05 -0.04 7.32 7.30 1dj0B1 CYS 55 H 0.05 0.14 0.12 -0.55 8.50 8.27 1dj0B1 CYS 55 HA -0.11 0.35 1.05 -0.75 4.58 5.13 1dj0B1 CYS 55 HB2 -0.86 0.01 0.00 -0.04 2.97 2.08 1dj0B1 CYS 55 HB3 -0.58 -0.01 -0.10 -0.04 2.97 2.24 1dj0B1 ALA 56 H -0.13 0.49 0.30 -0.55 8.40 8.52 1dj0B1 ALA 56 HA -0.00 0.21 0.33 -0.75 4.34 4.12 1dj0B1 ALA 56 HB3 0.03 -0.02 0.17 -0.04 1.41 1.56 1dj0B1 GLY 57 H -0.24 0.09 -0.10 -0.55 8.43 7.63 1dj0B1 GLY 57 HA2 -0.05 0.15 0.64 -0.51 4.01 4.24 1dj0B1 GLY 57 HA3 -0.04 0.03 0.28 -0.51 4.01 3.78 1dj0B1 ARG 58 H -0.04 0.16 0.03 -0.55 8.46 8.06 1dj0B1 ARG 58 HA -0.12 -0.05 0.51 -0.75 4.34 3.92 1dj0B1 ARG 58 HB2 0.07 0.02 0.10 -0.04 1.90 2.04 1dj0B1 ARG 58 HB3 0.05 0.03 0.14 -0.04 1.80 1.98 1dj0B1 ARG 58 HG2 0.14 0.04 -0.28 -0.04 1.67 1.54 1dj0B1 ARG 58 HG3 0.21 -0.10 0.05 -0.04 1.67 1.79 1dj0B1 ARG 58 HD2 0.09 0.04 0.01 -0.04 3.22 3.32 1dj0B1 ARG 58 HD3 0.10 -0.01 -0.05 -0.04 3.22 3.22 1dj0B1 THR 59 H 0.20 0.04 0.26 -0.55 8.28 8.24 1dj0B1 THR 59 HA 0.11 0.18 0.93 -0.75 4.39 4.86 1dj0B1 THR 59 HB 0.15 0.08 0.03 -0.04 4.32 4.54 1dj0B1 THR 59 HG23 0.14 0.06 -0.09 -0.04 1.22 1.29 1dj0B1 ASP 60 H 0.08 0.13 0.10 -0.55 8.40 8.16 1dj0B1 ASP 60 HA 0.13 0.09 0.58 -0.75 4.63 4.68 1dj0B1 ASP 60 HB2 0.07 0.04 0.05 -0.04 2.71 2.82 1dj0B1 ASP 60 HB3 0.13 0.03 0.11 -0.04 2.70 2.93 1dj0B1 ALA 61 H 0.09 0.13 0.07 -0.55 8.40 8.15 1dj0B1 ALA 61 HA 0.02 -0.08 0.38 -0.75 4.34 3.91 1dj0B1 ALA 61 HB3 0.01 0.05 0.07 -0.04 1.41 1.49 1dj0B1 GLY 62 H -0.05 0.28 0.24 -0.55 8.43 8.34 1dj0B1 GLY 62 HA2 -0.12 0.07 0.20 -0.51 4.01 3.64 1dj0B1 GLY 62 HA3 -0.11 0.04 0.45 -0.51 4.01 3.88 1dj0B1 VAL 63 H -0.08 0.33 -0.40 -0.55 8.24 7.53 1dj0B1 VAL 63 HA -0.43 0.29 0.75 -0.75 4.13 3.97 1dj0B1 VAL 63 HB 0.01 -0.03 0.03 -0.04 2.12 2.09 1dj0B1 VAL 63 HG13 -0.02 0.03 -0.06 -0.04 0.97 0.88 1dj0B1 VAL 63 HG23 -0.06 0.02 -0.07 -0.04 0.95 0.79 1dj0B1 HIS 64 H -0.47 0.68 0.41 -0.55 8.41 8.49 1dj0B1 HIS 64 HA -0.17 0.04 0.71 -0.75 4.63 4.46 1dj0B1 HIS 64 HB2 -1.12 0.02 0.12 -0.04 3.26 2.24 1dj0B1 HIS 64 HB3 -0.33 0.10 0.28 -0.04 3.20 3.20 1dj0B1 HIS 64 HD2 -1.02 0.08 -0.03 -0.04 6.97 5.96 1dj0B1 HIS 64 HE1 -0.07 -0.10 0.08 -0.04 7.75 7.62 1dj0B1 GLY 65 H -0.62 0.66 0.43 -0.55 8.43 8.35 1dj0B1 GLY 65 HA2 -0.23 0.10 1.07 -0.51 4.01 4.44 1dj0B1 GLY 65 HA3 -0.76 -0.02 0.42 -0.51 4.01 3.14 1dj0B1 THR 66 H -0.06 0.53 0.39 -0.55 8.28 8.59 1dj0B1 THR 66 HA -0.04 0.10 0.99 -0.75 4.39 4.69 1dj0B1 THR 66 HB -0.01 0.06 0.09 -0.04 4.32 4.42 1dj0B1 THR 66 HG23 -0.00 -0.05 -0.05 -0.04 1.22 1.07 1dj0B1 GLY 67 H -0.06 0.32 0.30 -0.55 8.43 8.45 1dj0B1 GLY 67 HA2 0.07 0.25 0.64 -0.51 4.01 4.46 1dj0B1 GLY 67 HA3 0.01 0.01 -0.18 -0.51 4.01 3.34 1dj0B1 GLN 68 H -0.05 0.14 -0.09 -0.55 8.47 7.92 1dj0B1 GLN 68 HA -0.08 -0.03 0.55 -0.75 4.36 4.05 1dj0B1 GLN 68 HB2 -0.00 -0.06 0.10 -0.04 2.15 2.15 1dj0B1 GLN 68 HB3 0.07 0.25 0.05 -0.04 2.02 2.35 1dj0B1 GLN 68 HG2 -0.43 -0.04 -0.12 -0.04 2.40 1.78 1dj0B1 GLN 68 HG3 -0.29 0.03 -0.24 -0.04 2.39 1.86 1dj0B1 GLN 68 HE21 -0.47 0.50 0.07 -0.04 6.97 7.03 1dj0B1 GLN 68 HE22 -0.49 -0.06 -0.01 -0.04 7.69 7.10 1dj0B1 VAL 69 H -0.05 0.06 0.29 -0.55 8.24 7.99 1dj0B1 VAL 69 HA -0.09 0.37 0.97 -0.75 4.13 4.62 1dj0B1 VAL 69 HB 0.31 -0.09 0.14 -0.04 2.12 2.44 1dj0B1 VAL 69 HG13 0.20 -0.01 -0.11 -0.04 0.97 1.00 1dj0B1 VAL 69 HG23 0.39 0.06 -0.14 -0.04 0.95 1.21 1dj0B1 VAL 70 H -0.05 0.62 0.35 -0.55 8.24 8.61 1dj0B1 VAL 70 HA 0.05 0.27 1.07 -0.75 4.13 4.76 1dj0B1 VAL 70 HB 0.11 0.01 0.09 -0.04 2.12 2.28 1dj0B1 VAL 70 HG13 0.11 -0.04 -0.27 -0.04 0.97 0.73 1dj0B1 VAL 70 HG23 0.08 0.02 -0.15 -0.04 0.95 0.85 1dj0B1 HIS 71 H 0.01 0.41 0.42 -0.55 8.41 8.71 1dj0B1 HIS 71 HA 0.05 0.38 1.02 -0.75 4.63 5.33 1dj0B1 HIS 71 HB2 0.03 0.11 0.04 -0.04 3.26 3.40 1dj0B1 HIS 71 HB3 0.30 -0.08 -0.05 -0.04 3.20 3.33 1dj0B1 HIS 71 HD2 -0.01 0.03 -0.29 -0.04 6.97 6.65 1dj0B1 HIS 71 HE1 -1.69 -0.07 0.04 -0.04 7.75 5.99 1dj0B1 PHE 72 H -0.12 0.59 0.39 -0.55 8.34 8.65 1dj0B1 PHE 72 HA 0.12 0.14 0.75 -0.75 4.62 4.88 1dj0B1 PHE 72 HB2 -0.00 0.09 0.12 -0.04 3.15 3.32 1dj0B1 PHE 72 HB3 -0.04 -0.05 -0.14 -0.04 3.06 2.79 1dj0B1 PHE 72 HD2 -0.11 0.06 -0.36 -0.04 7.28 6.83 1dj0B1 PHE 72 HE2 -0.53 0.01 -0.23 -0.04 7.38 6.59 1dj0B1 PHE 72 HZ -1.85 -0.01 -0.16 -0.04 7.32 5.26 1dj0B1 GLU 73 H 0.27 0.18 0.27 -0.55 8.60 8.77 1dj0B1 GLU 73 HA -0.04 0.40 1.17 -0.75 4.29 5.07 1dj0B1 GLU 73 HB2 0.14 -0.06 0.11 -0.04 2.09 2.25 1dj0B1 GLU 73 HB3 0.08 0.02 0.03 -0.04 1.99 2.07 1dj0B1 GLU 73 HG2 0.02 0.08 -0.04 -0.04 2.34 2.36 1dj0B1 GLU 73 HG3 0.13 -0.10 -0.14 -0.04 2.34 2.18 1dj0B1 THR 74 H 0.10 0.65 0.34 -0.55 8.28 8.82 1dj0B1 THR 74 HA 0.21 0.13 0.60 -0.75 4.39 4.58 1dj0B1 THR 74 HB 0.41 0.10 -0.21 -0.04 4.32 4.57 1dj0B1 THR 74 HG23 0.20 0.03 -0.16 -0.04 1.22 1.25 1dj0B1 THR 75 H 0.19 0.21 0.14 -0.55 8.28 8.27 1dj0B1 THR 75 HA 0.20 0.27 0.88 -0.75 4.39 4.98 1dj0B1 THR 75 HB 0.12 0.04 0.13 -0.04 4.32 4.57 1dj0B1 THR 75 HG23 0.08 -0.00 -0.01 -0.04 1.22 1.25 1dj0B1 ALA 76 H 0.30 -0.03 -0.15 -0.55 8.40 7.98 1dj0B1 ALA 76 HA 0.17 0.09 0.56 -0.75 4.34 4.40 1dj0B1 ALA 76 HB3 0.28 0.06 0.00 -0.04 1.41 1.72 1dj0B1 LEU 77 H 0.09 0.19 0.19 -0.55 8.37 8.29 1dj0B1 LEU 77 HA -0.45 0.08 0.63 -0.75 4.35 3.84 1dj0B1 LEU 77 HB2 0.11 0.06 0.07 -0.04 1.64 1.83 1dj0B1 LEU 77 HB3 0.04 -0.01 0.18 -0.04 1.64 1.81 1dj0B1 LEU 77 HG -0.03 -0.04 -0.20 -0.04 1.64 1.33 1dj0B1 LEU 77 HD13 -0.12 -0.02 0.02 -0.04 0.93 0.77 1dj0B1 LEU 77 HD23 0.08 -0.01 -0.01 -0.04 0.89 0.91 1dj0B1 ARG 78 H -0.04 0.25 0.15 -0.55 8.46 8.27 1dj0B1 ARG 78 HA -0.13 0.12 0.51 -0.75 4.34 4.09 1dj0B1 ARG 78 HB2 -0.45 -0.00 -0.18 -0.04 1.90 1.23 1dj0B1 ARG 78 HB3 -0.55 -0.06 -0.06 -0.04 1.80 1.09 1dj0B1 ARG 78 HG2 -0.21 0.01 -0.69 -0.04 1.67 0.74 1dj0B1 ARG 78 HG3 -0.90 0.00 -0.21 -0.04 1.67 0.52 1dj0B1 ARG 78 HD2 -0.29 -0.08 0.02 -0.04 3.22 2.83 1dj0B1 ARG 78 HD3 -0.18 -0.07 0.26 -0.04 3.22 3.19 1dj0B1 LYS 79 H -0.14 0.12 0.12 -0.55 8.42 7.97 1dj0B1 LYS 79 HA -0.00 0.16 0.43 -0.75 4.32 4.15 1dj0B1 LYS 79 HB2 -0.07 -0.10 0.03 -0.04 1.87 1.69 1dj0B1 LYS 79 HB3 -0.02 -0.02 0.12 -0.04 1.79 1.84 1dj0B1 LYS 79 HG2 -0.03 0.07 0.01 -0.04 1.46 1.47 1dj0B1 LYS 79 HG3 -0.06 0.02 0.08 -0.04 1.46 1.46 1dj0B1 LYS 79 HD2 -0.02 -0.03 0.03 -0.04 1.69 1.63 1dj0B1 LYS 79 HD3 -0.02 0.05 0.02 -0.04 1.68 1.69 1dj0B1 LYS 79 HE2 -0.03 0.04 0.01 -0.04 2.99 2.98 1dj0B1 LYS 79 HE3 -0.04 0.04 0.02 -0.04 2.99 2.96 1dj0B1 ASP 80 H 0.05 0.19 0.17 -0.55 8.40 8.26 1dj0B1 ASP 80 HA 0.25 0.12 0.24 -0.75 4.63 4.49 1dj0B1 ASP 80 HB2 0.08 -0.01 0.18 -0.04 2.71 2.91 1dj0B1 ASP 80 HB3 0.13 0.04 0.08 -0.04 2.70 2.91 1dj0B1 ALA 81 H -0.01 0.08 -0.28 -0.55 8.40 7.65 1dj0B1 ALA 81 HA 0.02 0.02 0.26 -0.75 4.34 3.89 1dj0B1 ALA 81 HB3 -0.03 0.03 0.04 -0.04 1.41 1.41 1dj0B1 ALA 82 H -0.20 0.38 -0.27 -0.55 8.40 7.76 1dj0B1 ALA 82 HA -0.20 0.02 0.33 -0.75 4.34 3.74 1dj0B1 ALA 82 HB3 -0.71 0.05 -0.01 -0.04 1.41 0.70 1dj0B1 TRP 83 H -0.06 0.31 -0.27 -0.55 7.97 7.40 1dj0B1 TRP 83 HA 0.04 0.13 0.45 -0.75 4.62 4.48 1dj0B1 TRP 83 HB2 0.07 0.04 -0.02 -0.04 3.23 3.28 1dj0B1 TRP 83 HB3 0.12 0.00 0.02 -0.04 3.23 3.34 1dj0B1 TRP 83 HD1 0.03 -0.05 -0.19 -0.04 7.22 6.97 1dj0B1 TRP 83 HE1 -0.04 0.03 -0.13 -0.04 10.20 10.01 1dj0B1 TRP 83 HE3 0.06 -0.00 -0.12 -0.04 7.59 7.48 1dj0B1 TRP 83 HZ2 0.06 0.21 -0.16 -0.04 7.44 7.51 1dj0B1 TRP 83 HZ3 -0.03 0.08 -0.10 -0.04 7.13 7.05 1dj0B1 TRP 83 HH2 0.16 -0.01 -0.14 -0.04 7.19 7.16 1dj0B1 THR 84 H 0.11 0.20 -0.50 -0.55 8.28 7.54 1dj0B1 THR 84 HA 0.11 0.20 0.81 -0.75 4.39 4.76 1dj0B1 THR 84 HB 0.09 0.07 -0.06 -0.04 4.32 4.38 1dj0B1 THR 84 HG23 0.16 0.01 -0.27 -0.04 1.22 1.08 1dj0B1 LEU 85 H 0.04 0.16 0.18 -0.55 8.37 8.20 1dj0B1 LEU 85 HA 0.02 0.08 0.32 -0.75 4.35 4.01 1dj0B1 LEU 85 HB2 -0.01 0.04 0.11 -0.04 1.64 1.74 1dj0B1 LEU 85 HB3 -0.00 0.02 -0.04 -0.04 1.64 1.58 1dj0B1 LEU 85 HG 0.02 -0.06 0.10 -0.04 1.64 1.67 1dj0B1 LEU 85 HD13 0.00 -0.01 0.01 -0.04 0.93 0.89 1dj0B1 LEU 85 HD23 0.02 0.01 0.00 -0.04 0.89 0.88 1dj0B1 GLY 86 H -0.02 0.41 -0.02 -0.55 8.43 8.26 1dj0B1 GLY 86 HA2 -0.04 0.02 0.44 -0.51 4.01 3.92 1dj0B1 GLY 86 HA3 -0.07 0.09 0.36 -0.51 4.01 3.88 1dj0B1 VAL 87 H 0.05 0.20 -0.32 -0.55 8.24 7.62 1dj0B1 VAL 87 HA 0.02 0.07 0.33 -0.75 4.13 3.79 1dj0B1 VAL 87 HB 0.09 0.11 -0.12 -0.04 2.12 2.16 1dj0B1 VAL 87 HG13 0.02 -0.03 -0.20 -0.04 0.97 0.71 1dj0B1 VAL 87 HG23 0.20 0.04 -0.05 -0.04 0.95 1.11 1dj0B1 ASN 88 H 0.03 0.54 -0.24 -0.55 8.53 8.31 1dj0B1 ASN 88 HA 0.01 0.01 0.49 -0.75 4.76 4.52 1dj0B1 ASN 88 HB2 0.02 0.06 0.13 -0.04 2.88 3.05 1dj0B1 ASN 88 HB3 0.02 -0.01 0.02 -0.04 2.79 2.78 1dj0B1 ASN 88 HD21 0.03 0.28 0.10 -0.04 7.03 7.40 1dj0B1 ASN 88 HD22 0.03 -0.06 -0.04 -0.04 7.74 7.63 1dj0B1 ALA 89 H 0.00 0.48 -0.24 -0.55 8.40 8.09 1dj0B1 ALA 89 HA 0.00 0.02 0.51 -0.75 4.34 4.12 1dj0B1 ALA 89 HB3 -0.01 -0.00 0.11 -0.04 1.41 1.47 1dj0B1 ASN 90 H -0.01 0.34 -0.32 -0.55 8.53 8.00 1dj0B1 ASN 90 HA -0.01 0.04 0.67 -0.75 4.76 4.71 1dj0B1 ASN 90 HB2 -0.01 0.14 0.18 -0.04 2.88 3.15 1dj0B1 ASN 90 HB3 -0.02 -0.13 0.10 -0.04 2.79 2.71 1dj0B1 ASN 90 HD21 -0.03 -0.10 -0.07 -0.04 7.03 6.79 1dj0B1 ASN 90 HD22 -0.02 0.16 -0.05 -0.04 7.74 7.78 1dj0B1 LEU 91 H -0.00 0.27 -0.21 -0.55 8.37 7.88 1dj0B1 LEU 91 HA -0.02 0.04 0.67 -0.75 4.35 4.30 1dj0B1 LEU 91 HB2 0.00 0.10 0.15 -0.04 1.64 1.85 1dj0B1 LEU 91 HB3 -0.00 0.07 0.04 -0.04 1.64 1.71 1dj0B1 LEU 91 HG -0.02 0.08 -0.10 -0.04 1.64 1.56 1dj0B1 LEU 91 HD13 -0.00 -0.04 -0.28 -0.04 0.93 0.57 1dj0B1 LEU 91 HD23 -0.07 -0.03 -0.15 -0.04 0.89 0.60 1dj0B1 PRO 92 HA 0.03 0.12 0.57 -0.51 4.44 4.64 1dj0B1 PRO 92 HB2 0.11 -0.16 0.00 -0.04 2.28 2.19 1dj0B1 PRO 92 HB3 0.06 0.04 0.13 -0.04 2.02 2.21 1dj0B1 PRO 92 HG2 0.13 -0.02 0.04 -0.04 2.03 2.14 1dj0B1 PRO 92 HG3 0.06 0.07 0.09 -0.04 2.03 2.20 1dj0B1 PRO 92 HD2 -0.00 0.05 0.15 -0.04 3.68 3.84 1dj0B1 PRO 92 HD3 -0.01 0.20 0.22 -0.04 3.65 4.02 1dj0B1 GLY 93 H 0.03 0.09 0.15 -0.55 8.43 8.16 1dj0B1 GLY 93 HA2 0.03 0.21 0.31 -0.51 4.01 4.06 1dj0B1 GLY 93 HA3 0.03 -0.03 0.33 -0.51 4.01 3.83 1dj0B1 ASP 94 H 0.09 0.01 -0.41 -0.55 8.40 7.54 1dj0B1 ASP 94 HA 0.09 0.19 0.79 -0.75 4.63 4.94 1dj0B1 ASP 94 HB2 0.19 -0.03 0.24 -0.04 2.71 3.07 1dj0B1 ASP 94 HB3 0.09 -0.01 0.04 -0.04 2.70 2.78 1dj0B1 ILE 95 H 0.07 0.55 -0.20 -0.55 8.25 8.13 1dj0B1 ILE 95 HA 0.12 0.21 0.94 -0.75 4.18 4.70 1dj0B1 ILE 95 HB -0.01 0.04 0.01 -0.04 1.89 1.89 1dj0B1 ILE 95 HG12 -0.16 0.01 -0.04 -0.04 1.49 1.25 1dj0B1 ILE 95 HG13 0.02 -0.13 -0.49 -0.04 1.21 0.57 1dj0B1 ILE 95 HG23 -0.02 -0.01 -0.09 -0.04 0.93 0.78 1dj0B1 ILE 95 HD13 -0.42 -0.01 -0.04 -0.04 0.88 0.37 1dj0B1 ALA 96 H 0.08 0.62 0.29 -0.55 8.40 8.86 1dj0B1 ALA 96 HA 0.03 0.15 0.66 -0.75 4.34 4.41 1dj0B1 ALA 96 HB3 0.03 0.04 -0.11 -0.04 1.41 1.33 1dj0B1 VAL 97 H 0.02 0.16 0.13 -0.55 8.24 7.99 1dj0B1 VAL 97 HA -0.07 0.23 0.92 -0.75 4.13 4.46 1dj0B1 VAL 97 HB 0.03 -0.02 0.17 -0.04 2.12 2.26 1dj0B1 VAL 97 HG13 -0.02 0.04 -0.05 -0.04 0.97 0.89 1dj0B1 VAL 97 HG23 0.02 0.02 -0.01 -0.04 0.95 0.94 1dj0B1 ARG 98 H -0.20 0.74 0.33 -0.55 8.46 8.78 1dj0B1 ARG 98 HA 0.05 0.14 0.80 -0.75 4.34 4.57 1dj0B1 ARG 98 HB2 -0.10 -0.02 -0.04 -0.04 1.90 1.69 1dj0B1 ARG 98 HB3 0.17 -0.03 0.00 -0.04 1.80 1.90 1dj0B1 ARG 98 HG2 0.03 -0.03 -0.17 -0.04 1.67 1.46 1dj0B1 ARG 98 HG3 -0.04 -0.02 -0.26 -0.04 1.67 1.30 1dj0B1 ARG 98 HD2 0.03 -0.00 -0.09 -0.04 3.22 3.11 1dj0B1 ARG 98 HD3 0.07 0.08 -0.10 -0.04 3.22 3.23 1dj0B1 TRP 99 H -0.29 0.27 0.28 -0.55 7.97 7.69 1dj0B1 TRP 99 HA 0.05 0.06 0.35 -0.75 4.62 4.32 1dj0B1 TRP 99 HB2 0.02 0.05 0.12 -0.04 3.23 3.38 1dj0B1 TRP 99 HB3 0.03 0.19 0.07 -0.04 3.23 3.48 1dj0B1 TRP 99 HD1 0.03 0.06 -0.23 -0.04 7.22 7.04 1dj0B1 TRP 99 HE1 0.03 0.12 -0.08 -0.04 10.20 10.23 1dj0B1 TRP 99 HE3 -0.01 0.04 -0.68 -0.04 7.59 6.89 1dj0B1 TRP 99 HZ2 0.04 0.09 -0.09 -0.04 7.44 7.44 1dj0B1 TRP 99 HZ3 -0.12 0.03 -0.36 -0.04 7.13 6.64 1dj0B1 TRP 99 HH2 -0.09 -0.01 -0.20 -0.04 7.19 6.85 1dj0B1 VAL 100 H 0.35 0.20 0.19 -0.55 8.24 8.43 1dj0B1 VAL 100 HA 0.23 0.32 0.90 -0.75 4.13 4.83 1dj0B1 VAL 100 HB 0.22 0.05 -0.06 -0.04 2.12 2.29 1dj0B1 VAL 100 HG13 0.23 -0.03 0.01 -0.04 0.97 1.14 1dj0B1 VAL 100 HG23 0.11 0.00 -0.08 -0.04 0.95 0.94 1dj0B1 LYS 101 H 0.19 0.73 0.28 -0.55 8.42 9.06 1dj0B1 LYS 101 HA 0.06 0.07 0.59 -0.75 4.32 4.30 1dj0B1 LYS 101 HB2 -0.03 0.02 -0.02 -0.04 1.87 1.79 1dj0B1 LYS 101 HB3 0.02 -0.07 0.02 -0.04 1.79 1.72 1dj0B1 LYS 101 HG2 -0.10 0.12 -0.14 -0.04 1.46 1.30 1dj0B1 LYS 101 HG3 -0.04 -0.10 0.14 -0.04 1.46 1.42 1dj0B1 LYS 101 HD2 -0.13 -0.09 0.10 -0.04 1.69 1.52 1dj0B1 LYS 101 HD3 -0.22 -0.03 -0.03 -0.04 1.68 1.35 1dj0B1 LYS 101 HE2 -0.09 0.11 0.09 -0.04 2.99 3.06 1dj0B1 LYS 101 HE3 -0.08 0.17 0.03 -0.04 2.99 3.06 1dj0B1 THR 102 H -0.00 0.08 0.15 -0.55 8.28 7.96 1dj0B1 THR 102 HA -0.12 0.10 0.80 -0.75 4.39 4.42 1dj0B1 THR 102 HB 0.01 0.05 0.08 -0.04 4.32 4.42 1dj0B1 THR 102 HG23 0.00 -0.02 0.04 -0.04 1.22 1.20 1dj0B1 VAL 103 H -0.12 0.60 0.35 -0.55 8.24 8.52 1dj0B1 VAL 103 HA -0.08 0.21 0.84 -0.75 4.13 4.35 1dj0B1 VAL 103 HB -0.30 -0.00 0.01 -0.04 2.12 1.79 1dj0B1 VAL 103 HG13 -0.70 0.03 -0.19 -0.04 0.97 0.07 1dj0B1 VAL 103 HG23 -0.27 -0.01 -0.24 -0.04 0.95 0.40 1dj0B1 PRO 104 HA 0.02 0.12 0.64 -0.51 4.44 4.71 1dj0B1 PRO 104 HB2 0.12 -0.16 0.02 -0.04 2.28 2.23 1dj0B1 PRO 104 HB3 0.06 0.07 0.14 -0.04 2.02 2.24 1dj0B1 PRO 104 HG2 0.35 -0.00 0.01 -0.04 2.03 2.35 1dj0B1 PRO 104 HG3 0.09 0.11 0.06 -0.04 2.03 2.25 1dj0B1 PRO 104 HD2 0.20 0.09 0.17 -0.04 3.68 4.09 1dj0B1 PRO 104 HD3 0.08 0.25 0.20 -0.04 3.65 4.13 1dj0B1 ASP 105 H 0.02 0.14 0.19 -0.55 8.40 8.20 1dj0B1 ASP 105 HA -0.02 0.12 0.35 -0.75 4.63 4.32 1dj0B1 ASP 105 HB2 -0.00 -0.03 0.17 -0.04 2.71 2.81 1dj0B1 ASP 105 HB3 0.00 0.01 -0.04 -0.04 2.70 2.63 1dj0B1 ASP 106 H 0.08 -0.02 -0.32 -0.55 8.40 7.59 1dj0B1 ASP 106 HA 0.03 0.16 0.52 -0.75 4.63 4.58 1dj0B1 ASP 106 HB2 0.09 0.02 0.07 -0.04 2.71 2.85 1dj0B1 ASP 106 HB3 0.05 -0.02 0.02 -0.04 2.70 2.72 1dj0B1 PHE 107 H 0.13 0.43 -0.45 -0.55 8.34 7.90 1dj0B1 PHE 107 HA -0.24 0.02 0.37 -0.75 4.62 4.02 1dj0B1 PHE 107 HB2 -0.34 -0.04 -0.02 -0.04 3.15 2.71 1dj0B1 PHE 107 HB3 -0.28 0.11 -0.08 -0.04 3.06 2.77 1dj0B1 PHE 107 HD2 -1.12 -0.02 -0.25 -0.04 7.28 5.85 1dj0B1 PHE 107 HE2 -0.55 -0.01 -0.22 -0.04 7.38 6.56 1dj0B1 PHE 107 HZ -0.87 0.04 -0.20 -0.04 7.32 6.24 1dj0B1 HIS 108 H -0.86 0.23 0.06 -0.55 8.41 7.29 1dj0B1 HIS 108 HA -0.60 0.18 0.65 -0.75 4.63 4.10 1dj0B1 HIS 108 HB2 -0.13 0.22 -0.17 -0.04 3.26 3.15 1dj0B1 HIS 108 HB3 -0.03 -0.14 0.08 -0.04 3.20 3.06 1dj0B1 HIS 108 HD2 -0.02 0.11 -0.01 -0.04 6.97 7.02 1dj0B1 HIS 108 HE1 0.05 0.06 0.01 -0.04 7.75 7.83 1dj0B1 ALA 109 H 0.37 0.20 -0.04 -0.55 8.40 8.39 1dj0B1 ALA 109 HA -0.13 0.10 0.16 -0.75 4.34 3.71 1dj0B1 ALA 109 HB3 0.20 0.03 -0.22 -0.04 1.41 1.38 1dj0B1 ARG 110 H 0.49 -0.07 -0.37 -0.55 8.46 7.96 1dj0B1 ARG 110 HA -0.05 0.26 0.86 -0.75 4.34 4.65 1dj0B1 ARG 110 HB2 -0.08 0.15 0.10 -0.04 1.90 2.02 1dj0B1 ARG 110 HB3 -0.52 -0.13 0.12 -0.04 1.80 1.22 1dj0B1 ARG 110 HG2 -0.60 0.03 -0.16 -0.04 1.67 0.89 1dj0B1 ARG 110 HG3 -0.24 0.12 0.10 -0.04 1.67 1.60 1dj0B1 ARG 110 HD2 -0.25 -0.05 0.02 -0.04 3.22 2.90 1dj0B1 ARG 110 HD3 -1.19 -0.04 -0.00 -0.04 3.22 1.95 1dj0B1 PHE 111 H -0.03 -0.05 -0.04 -0.55 8.34 7.67 1dj0B1 PHE 111 HA -0.07 0.19 0.14 -0.75 4.62 4.13 1dj0B1 PHE 111 HB2 -0.32 -0.02 0.06 -0.04 3.15 2.84 1dj0B1 PHE 111 HB3 -0.15 0.05 0.09 -0.04 3.06 3.01 1dj0B1 PHE 111 HD2 -0.87 0.03 0.02 -0.04 7.28 6.41 1dj0B1 PHE 111 HE2 -0.15 -0.00 -0.00 -0.04 7.38 7.19 1dj0B1 PHE 111 HZ -0.05 -0.01 0.00 -0.04 7.32 7.22 1dj0B1 SER 112 H -0.01 0.42 -0.15 -0.55 8.46 8.18 1dj0B1 SER 112 HA 0.08 0.12 0.79 -0.75 4.49 4.73 1dj0B1 SER 112 HB2 -0.32 0.09 -0.02 -0.04 3.95 3.66 1dj0B1 SER 112 HB3 0.11 -0.05 0.10 -0.04 3.93 4.05 1dj0B1 ALA 113 H 0.00 0.26 -0.32 -0.55 8.40 7.79 1dj0B1 ALA 113 HA -0.48 0.16 0.65 -0.75 4.34 3.92 1dj0B1 ALA 113 HB3 -0.29 0.03 0.19 -0.04 1.41 1.31 1dj0B1 THR 114 H -0.17 0.49 0.36 -0.55 8.28 8.41 1dj0B1 THR 114 HA -0.03 0.24 1.03 -0.75 4.39 4.88 1dj0B1 THR 114 HB -0.00 -0.07 0.10 -0.04 4.32 4.30 1dj0B1 THR 114 HG23 0.03 0.03 -0.10 -0.04 1.22 1.14 1dj0B1 ALA 115 H -0.12 0.23 0.35 -0.55 8.40 8.31 1dj0B1 ALA 115 HA -0.04 0.32 0.64 -0.75 4.34 4.50 1dj0B1 ALA 115 HB3 -0.02 -0.02 -0.05 -0.04 1.41 1.28 1dj0B1 ARG 116 H 0.07 0.61 0.33 -0.55 8.46 8.92 1dj0B1 ARG 116 HA -0.03 0.27 1.04 -0.75 4.34 4.87 1dj0B1 ARG 116 HB2 0.38 -0.07 0.02 -0.04 1.90 2.19 1dj0B1 ARG 116 HB3 -0.04 -0.03 0.04 -0.04 1.80 1.73 1dj0B1 ARG 116 HG2 0.01 -0.06 -0.05 -0.04 1.67 1.52 1dj0B1 ARG 116 HG3 -0.04 0.11 0.05 -0.04 1.67 1.74 1dj0B1 ARG 116 HD2 0.04 0.01 -0.32 -0.04 3.22 2.91 1dj0B1 ARG 116 HD3 0.20 -0.13 -0.07 -0.04 3.22 3.19 1dj0B1 ARG 117 H -0.14 0.55 0.39 -0.55 8.46 8.71 1dj0B1 ARG 117 HA 0.11 0.28 1.19 -0.75 4.34 5.18 1dj0B1 ARG 117 HB2 0.04 -0.03 -0.17 -0.04 1.90 1.70 1dj0B1 ARG 117 HB3 -0.01 -0.06 0.08 -0.04 1.80 1.76 1dj0B1 ARG 117 HG2 0.07 0.02 -0.27 -0.04 1.67 1.45 1dj0B1 ARG 117 HG3 0.06 0.03 -0.22 -0.04 1.67 1.50 1dj0B1 ARG 117 HD2 0.22 -0.02 -0.18 -0.04 3.22 3.21 1dj0B1 ARG 117 HD3 0.10 0.00 -0.19 -0.04 3.22 3.09 1dj0B1 TYR 118 H 0.17 0.76 0.46 -0.55 8.29 9.13 1dj0B1 TYR 118 HA 0.00 0.18 1.27 -0.75 4.56 5.25 1dj0B1 TYR 118 HB2 -0.13 -0.04 0.10 -0.04 3.06 2.96 1dj0B1 TYR 118 HB3 -0.03 0.04 -0.01 -0.04 2.98 2.93 1dj0B1 TYR 118 HD2 -0.24 0.08 -0.24 -0.04 7.15 6.71 1dj0B1 TYR 118 HE2 -0.25 0.01 -0.13 -0.04 6.85 6.44 1dj0B1 ARG 119 H 0.17 0.57 0.42 -0.55 8.46 9.07 1dj0B1 ARG 119 HA 0.14 0.32 1.17 -0.75 4.34 5.22 1dj0B1 ARG 119 HB2 0.01 0.02 0.11 -0.04 1.90 2.01 1dj0B1 ARG 119 HB3 0.03 0.00 -0.04 -0.04 1.80 1.75 1dj0B1 ARG 119 HG2 0.08 -0.03 -0.01 -0.04 1.67 1.67 1dj0B1 ARG 119 HG3 0.06 -0.12 -0.30 -0.04 1.67 1.28 1dj0B1 ARG 119 HD2 -0.04 0.24 -0.05 -0.04 3.22 3.33 1dj0B1 ARG 119 HD3 -0.05 -0.03 -0.12 -0.04 3.22 2.98 1dj0B1 TYR 120 H 0.21 0.62 0.34 -0.55 8.29 8.91 1dj0B1 TYR 120 HA 0.16 0.31 0.86 -0.75 4.56 5.13 1dj0B1 TYR 120 HB2 0.04 -0.05 -0.10 -0.04 3.06 2.91 1dj0B1 TYR 120 HB3 0.05 -0.09 0.14 -0.04 2.98 3.04 1dj0B1 TYR 120 HD2 0.03 -0.04 -0.30 -0.04 7.15 6.81 1dj0B1 TYR 120 HE2 0.03 0.07 -0.15 -0.04 6.85 6.77 1dj0B1 ILE 121 H -0.18 0.68 0.30 -0.55 8.25 8.50 1dj0B1 ILE 121 HA 0.11 0.15 0.90 -0.75 4.18 4.58 1dj0B1 ILE 121 HB 0.06 0.07 0.30 -0.04 1.89 2.28 1dj0B1 ILE 121 HG12 0.01 0.12 -0.02 -0.04 1.49 1.57 1dj0B1 ILE 121 HG13 -0.27 0.01 -0.01 -0.04 1.21 0.90 1dj0B1 ILE 121 HG23 0.04 -0.02 -0.12 -0.04 0.93 0.78 1dj0B1 ILE 121 HD13 -0.14 -0.00 -0.25 -0.04 0.88 0.45 1dj0B1 ILE 122 H 0.23 0.75 0.40 -0.55 8.25 9.08 1dj0B1 ILE 122 HA 0.25 0.17 1.01 -0.75 4.18 4.85 1dj0B1 ILE 122 HB 0.18 -0.03 0.21 -0.04 1.89 2.20 1dj0B1 ILE 122 HG12 0.35 -0.02 -0.09 -0.04 1.49 1.69 1dj0B1 ILE 122 HG13 0.43 -0.06 -0.27 -0.04 1.21 1.28 1dj0B1 ILE 122 HG23 0.18 0.01 -0.25 -0.04 0.93 0.82 1dj0B1 ILE 122 HD13 0.06 -0.01 -0.13 -0.04 0.88 0.76 1dj0B1 TYR 123 H 0.34 0.61 0.13 -0.55 8.29 8.82 1dj0B1 TYR 123 HA -0.13 0.11 0.78 -0.75 4.56 4.57 1dj0B1 TYR 123 HB2 0.13 -0.02 -0.08 -0.04 3.06 3.05 1dj0B1 TYR 123 HB3 0.13 -0.03 0.01 -0.04 2.98 3.05 1dj0B1 TYR 123 HD2 -0.50 -0.03 -0.12 -0.04 7.15 6.46 1dj0B1 TYR 123 HE2 -0.21 0.13 -0.11 -0.04 6.85 6.62 1dj0B1 ASN 124 H -0.37 0.74 0.25 -0.55 8.53 8.60 1dj0B1 ASN 124 HA 0.08 0.31 1.00 -0.75 4.76 5.40 1dj0B1 ASN 124 HB2 0.03 -0.10 -0.04 -0.04 2.88 2.72 1dj0B1 ASN 124 HB3 -0.07 0.07 0.20 -0.04 2.79 2.95 1dj0B1 ASN 124 HD21 0.20 0.29 -0.24 -0.04 7.03 7.24 1dj0B1 ASN 124 HD22 0.22 0.42 -0.05 -0.04 7.74 8.29 1dj0B1 HIS 125 H 0.13 0.55 0.18 -0.55 8.41 8.72 1dj0B1 HIS 125 HA -0.13 0.01 0.57 -0.75 4.63 4.33 1dj0B1 HIS 125 HB2 -0.51 0.07 -0.30 -0.04 3.26 2.49 1dj0B1 HIS 125 HB3 -0.02 0.20 -0.18 -0.04 3.20 3.16 1dj0B1 HIS 125 HD2 -0.11 0.06 0.09 -0.04 6.97 6.95 1dj0B1 HIS 125 HE1 -0.02 0.00 0.03 -0.04 7.75 7.72 1dj0B1 ARG 126 H -0.67 0.07 0.15 -0.55 8.46 7.46 1dj0B1 ARG 126 HA -0.68 0.15 0.40 -0.75 4.34 3.46 1dj0B1 ARG 126 HB2 -0.42 0.03 0.13 -0.04 1.90 1.60 1dj0B1 ARG 126 HB3 -0.26 -0.06 0.12 -0.04 1.80 1.56 1dj0B1 ARG 126 HG2 -0.14 -0.03 -0.19 -0.04 1.67 1.27 1dj0B1 ARG 126 HG3 -0.87 0.01 0.06 -0.04 1.67 0.83 1dj0B1 ARG 126 HD2 -0.12 -0.02 0.00 -0.04 3.22 3.04 1dj0B1 ARG 126 HD3 -0.05 -0.02 -0.01 -0.04 3.22 3.10 1dj0B1 LEU 127 H 0.71 0.03 -0.15 -0.55 8.37 8.41 1dj0B1 LEU 127 HA 0.14 0.14 0.85 -0.75 4.35 4.71 1dj0B1 LEU 127 HB2 0.11 -0.01 0.01 -0.04 1.64 1.71 1dj0B1 LEU 127 HB3 0.05 0.04 0.01 -0.04 1.64 1.70 1dj0B1 LEU 127 HG 0.15 -0.10 -0.06 -0.04 1.64 1.59 1dj0B1 LEU 127 HD13 0.07 0.00 -0.02 -0.04 0.93 0.95 1dj0B1 LEU 127 HD23 0.07 0.04 -0.12 -0.04 0.89 0.83 1dj0B1 ARG 128 H -0.04 0.06 0.11 -0.55 8.46 8.04 1dj0B1 ARG 128 HA -1.08 0.13 0.23 -0.75 4.34 2.86 1dj0B1 ARG 128 HB2 -0.19 0.11 0.04 -0.04 1.90 1.83 1dj0B1 ARG 128 HB3 -0.15 -0.02 0.09 -0.04 1.80 1.68 1dj0B1 ARG 128 HG2 -0.02 -0.07 0.07 -0.04 1.67 1.60 1dj0B1 ARG 128 HG3 -0.08 -0.01 -0.20 -0.04 1.67 1.34 1dj0B1 ARG 128 HD2 -0.01 0.07 -0.04 -0.04 3.22 3.20 1dj0B1 ARG 128 HD3 0.04 -0.01 0.01 -0.04 3.22 3.22 1dj0B1 PRO 129 HA -0.36 0.07 0.56 -0.51 4.44 4.19 1dj0B1 PRO 129 HB2 -0.41 0.09 -0.21 -0.04 2.28 1.71 1dj0B1 PRO 129 HB3 -1.47 0.02 -0.01 -0.04 2.02 0.52 1dj0B1 PRO 129 HG2 -0.15 0.05 -0.06 -0.04 2.03 1.83 1dj0B1 PRO 129 HG3 -0.20 0.02 -0.07 -0.04 2.03 1.74 1dj0B1 PRO 129 HD2 -0.20 0.07 0.17 -0.04 3.68 3.68 1dj0B1 PRO 129 HD3 -0.16 0.18 0.13 -0.04 3.65 3.75 1dj0B1 ALA 130 H -0.17 0.03 0.16 -0.55 8.40 7.88 1dj0B1 ALA 130 HA -0.08 0.22 0.83 -0.75 4.34 4.57 1dj0B1 ALA 130 HB3 -0.06 0.01 0.01 -0.04 1.41 1.33 1dj0B1 VAL 131 H -0.11 0.02 0.07 -0.55 8.24 7.67 1dj0B1 VAL 131 HA -0.04 0.08 0.62 -0.75 4.13 4.03 1dj0B1 VAL 131 HB -0.04 0.00 0.11 -0.04 2.12 2.16 1dj0B1 VAL 131 HG13 -0.00 0.01 -0.08 -0.04 0.97 0.86 1dj0B1 VAL 131 HG23 -0.02 0.00 0.01 -0.04 0.95 0.90 1dj0B1 LEU 132 H -0.03 0.15 0.14 -0.55 8.37 8.08 1dj0B1 LEU 132 HA -0.04 0.00 0.29 -0.75 4.35 3.85 1dj0B1 LEU 132 HB2 -0.05 -0.03 -0.16 -0.04 1.64 1.35 1dj0B1 LEU 132 HB3 -0.03 0.18 -0.15 -0.04 1.64 1.60 1dj0B1 LEU 132 HG -0.03 -0.11 -0.02 -0.04 1.64 1.44 1dj0B1 LEU 132 HD13 -0.07 -0.00 0.00 -0.04 0.93 0.81 1dj0B1 LEU 132 HD23 -0.12 0.03 -0.08 -0.04 0.89 0.68 1dj0B1 SER 133 H -0.03 0.19 -0.28 -0.55 8.46 7.79 1dj0B1 SER 133 HA -0.03 0.15 0.12 -0.75 4.49 3.97 1dj0B1 SER 133 HB2 -0.02 0.03 0.02 -0.04 3.95 3.95 1dj0B1 SER 133 HB3 -0.04 0.11 -0.00 -0.04 3.93 3.95 1dj0B1 LYS 134 H 0.00 -0.00 -0.26 -0.55 8.42 7.60 1dj0B1 LYS 134 HA 0.04 0.24 0.91 -0.75 4.32 4.76 1dj0B1 LYS 134 HB2 0.03 -0.06 0.06 -0.04 1.87 1.86 1dj0B1 LYS 134 HB3 0.04 0.03 0.21 -0.04 1.79 2.03 1dj0B1 LYS 134 HG2 0.01 0.08 -0.04 -0.04 1.46 1.47 1dj0B1 LYS 134 HG3 0.00 -0.08 -0.11 -0.04 1.46 1.24 1dj0B1 LYS 134 HD2 -0.01 -0.04 -0.02 -0.04 1.69 1.58 1dj0B1 LYS 134 HD3 -0.01 0.04 0.03 -0.04 1.68 1.70 1dj0B1 LYS 134 HE2 -0.01 0.01 0.01 -0.04 2.99 2.96 1dj0B1 LYS 134 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1dj0B1 GLY 135 H 0.01 0.50 -0.32 -0.55 8.43 8.07 1dj0B1 GLY 135 HA2 -0.09 0.32 0.91 -0.51 4.01 4.64 1dj0B1 GLY 135 HA3 -0.11 -0.14 0.27 -0.51 4.01 3.53 1dj0B1 VAL 136 H 0.06 0.27 -0.09 -0.55 8.24 7.93 1dj0B1 VAL 136 HA 0.10 0.21 0.70 -0.75 4.13 4.39 1dj0B1 VAL 136 HB 0.26 -0.06 -0.14 -0.04 2.12 2.13 1dj0B1 VAL 136 HG13 0.13 -0.01 -0.23 -0.04 0.97 0.83 1dj0B1 VAL 136 HG23 0.11 0.02 -0.24 -0.04 0.95 0.80 1dj0B1 THR 137 H 0.10 0.66 0.30 -0.55 8.28 8.79 1dj0B1 THR 137 HA 0.15 0.13 0.89 -0.75 4.39 4.81 1dj0B1 THR 137 HB 0.26 0.05 0.14 -0.04 4.32 4.72 1dj0B1 THR 137 HG23 0.29 -0.01 -0.15 -0.04 1.22 1.31 1dj0B1 HIS 138 H 0.28 0.16 0.15 -0.55 8.41 8.45 1dj0B1 HIS 138 HA 0.27 0.29 0.81 -0.75 4.63 5.25 1dj0B1 HIS 138 HB2 0.16 0.02 0.12 -0.04 3.26 3.52 1dj0B1 HIS 138 HB3 0.13 -0.06 0.16 -0.04 3.20 3.39 1dj0B1 HIS 138 HD2 0.27 0.14 -0.06 -0.04 6.97 7.28 1dj0B1 HIS 138 HE1 0.20 0.01 -0.11 -0.04 7.75 7.81 1dj0B1 PHE 139 H 0.30 0.71 0.32 -0.55 8.34 9.12 1dj0B1 PHE 139 HA -0.05 0.06 0.79 -0.75 4.62 4.67 1dj0B1 PHE 139 HB2 0.09 -0.03 -0.14 -0.04 3.15 3.03 1dj0B1 PHE 139 HB3 0.06 0.03 0.02 -0.04 3.06 3.12 1dj0B1 PHE 139 HD2 0.04 0.12 -0.18 -0.04 7.28 7.21 1dj0B1 PHE 139 HE2 0.04 0.04 -0.12 -0.04 7.38 7.29 1dj0B1 PHE 139 HZ 0.03 0.01 -0.13 -0.04 7.32 7.19 1dj0B1 TYR 140 H -0.51 0.06 0.07 -0.55 8.29 7.36 1dj0B1 TYR 140 HA -0.13 0.31 0.32 -0.75 4.56 4.30 1dj0B1 TYR 140 HB2 -0.36 -0.00 0.08 -0.04 3.06 2.73 1dj0B1 TYR 140 HB3 -0.35 -0.08 0.14 -0.04 2.98 2.65 1dj0B1 TYR 140 HD2 -0.05 0.02 -0.09 -0.04 7.15 6.99 1dj0B1 TYR 140 HE2 -0.01 -0.02 0.01 -0.04 6.85 6.78 1dj0B1 GLU 141 H -0.18 -0.00 -0.00 -0.55 8.60 7.87 1dj0B1 GLU 141 HA 0.06 0.09 0.45 -0.75 4.29 4.14 1dj0B1 GLU 141 HB2 0.18 -0.03 0.03 -0.04 2.09 2.23 1dj0B1 GLU 141 HB3 0.11 0.12 0.07 -0.04 1.99 2.26 1dj0B1 GLU 141 HG2 0.10 -0.12 0.01 -0.04 2.34 2.29 1dj0B1 GLU 141 HG3 0.04 0.02 0.02 -0.04 2.34 2.37 1dj0B1 PRO 142 HA 0.04 0.05 0.32 -0.51 4.44 4.34 1dj0B1 PRO 142 HB2 -0.01 0.02 -0.06 -0.04 2.28 2.20 1dj0B1 PRO 142 HB3 -0.03 0.01 0.06 -0.04 2.02 2.02 1dj0B1 PRO 142 HG2 -0.03 0.02 0.07 -0.04 2.03 2.05 1dj0B1 PRO 142 HG3 -0.06 0.02 0.08 -0.04 2.03 2.03 1dj0B1 PRO 142 HD2 0.03 0.10 0.19 -0.04 3.68 3.96 1dj0B1 PRO 142 HD3 -0.02 0.12 0.22 -0.04 3.65 3.93 1dj0B1 LEU 143 H 0.03 0.15 0.13 -0.55 8.37 8.13 1dj0B1 LEU 143 HA 0.04 0.29 0.56 -0.75 4.35 4.49 1dj0B1 LEU 143 HB2 -0.01 -0.02 -0.00 -0.04 1.64 1.57 1dj0B1 LEU 143 HB3 -0.05 -0.07 -0.21 -0.04 1.64 1.28 1dj0B1 LEU 143 HG -0.04 0.17 -0.23 -0.04 1.64 1.50 1dj0B1 LEU 143 HD13 -0.27 -0.02 -0.12 -0.04 0.93 0.48 1dj0B1 LEU 143 HD23 -0.51 -0.00 -0.17 -0.04 0.89 0.16 1dj0B1 ASP 144 H 0.08 0.62 0.21 -0.55 8.40 8.76 1dj0B1 ASP 144 HA 0.05 0.10 0.80 -0.75 4.63 4.83 1dj0B1 ASP 144 HB2 0.20 0.14 0.10 -0.04 2.71 3.10 1dj0B1 ASP 144 HB3 0.16 0.08 0.30 -0.04 2.70 3.20 1dj0B1 ALA 145 H 0.03 0.29 0.05 -0.55 8.40 8.22 1dj0B1 ALA 145 HA 0.04 0.11 0.32 -0.75 4.34 4.05 1dj0B1 ALA 145 HB3 0.03 0.03 -0.06 -0.04 1.41 1.37 1dj0B1 GLU 146 H 0.04 0.11 -0.09 -0.55 8.60 8.11 1dj0B1 GLU 146 HA 0.06 0.16 0.49 -0.75 4.29 4.25 1dj0B1 GLU 146 HB2 0.03 -0.02 0.12 -0.04 2.09 2.19 1dj0B1 GLU 146 HB3 0.04 0.05 0.03 -0.04 1.99 2.07 1dj0B1 GLU 146 HG2 -0.01 0.05 0.09 -0.04 2.34 2.43 1dj0B1 GLU 146 HG3 -0.01 -0.05 0.05 -0.04 2.34 2.29 1dj0B1 ARG 147 H 0.05 0.10 -0.21 -0.55 8.46 7.85 1dj0B1 ARG 147 HA 0.03 0.03 0.48 -0.75 4.34 4.12 1dj0B1 ARG 147 HB2 0.02 -0.03 0.10 -0.04 1.90 1.94 1dj0B1 ARG 147 HB3 0.03 0.14 0.12 -0.04 1.80 2.04 1dj0B1 ARG 147 HG2 -0.05 0.06 -0.27 -0.04 1.67 1.37 1dj0B1 ARG 147 HG3 -0.06 -0.11 0.06 -0.04 1.67 1.52 1dj0B1 ARG 147 HD2 -0.28 -0.07 0.04 -0.04 3.22 2.87 1dj0B1 ARG 147 HD3 -0.23 0.05 0.05 -0.04 3.22 3.06 1dj0B1 MET 148 H 0.04 0.35 -0.24 -0.55 8.47 8.07 1dj0B1 MET 148 HA 0.02 0.04 0.41 -0.75 4.52 4.23 1dj0B1 MET 148 HB2 0.05 0.11 0.12 -0.04 2.15 2.38 1dj0B1 MET 148 HB3 0.02 -0.04 -0.07 -0.04 2.03 1.91 1dj0B1 MET 148 HG2 -0.00 0.21 0.03 -0.04 2.63 2.83 1dj0B1 MET 148 HG3 0.01 0.07 0.05 -0.04 2.56 2.65 1dj0B1 MET 148 HE3 -0.05 -0.01 -0.29 -0.04 2.10 1.72 1dj0B1 HIS 149 H 0.14 0.48 -0.17 -0.55 8.41 8.32 1dj0B1 HIS 149 HA 0.02 -0.02 0.36 -0.75 4.63 4.23 1dj0B1 HIS 149 HB2 0.02 0.21 0.27 -0.04 3.26 3.73 1dj0B1 HIS 149 HB3 0.02 0.04 0.26 -0.04 3.20 3.47 1dj0B1 HIS 149 HD2 0.02 -0.01 -0.07 -0.04 6.97 6.86 1dj0B1 HIS 149 HE1 0.04 0.08 0.16 -0.04 7.75 7.98 1dj0B1 ARG 150 H 0.11 0.66 0.05 -0.55 8.46 8.72 1dj0B1 ARG 150 HA -0.04 0.02 0.47 -0.75 4.34 4.04 1dj0B1 ARG 150 HB2 0.03 0.04 0.17 -0.04 1.90 2.10 1dj0B1 ARG 150 HB3 0.02 -0.04 0.05 -0.04 1.80 1.79 1dj0B1 ARG 150 HG2 0.09 -0.02 0.07 -0.04 1.67 1.76 1dj0B1 ARG 150 HG3 0.10 0.11 0.10 -0.04 1.67 1.95 1dj0B1 ARG 150 HD2 0.03 -0.01 0.01 -0.04 3.22 3.21 1dj0B1 ARG 150 HD3 0.05 -0.02 0.00 -0.04 3.22 3.20 1dj0B1 ALA 151 H 0.01 0.60 -0.14 -0.55 8.40 8.31 1dj0B1 ALA 151 HA 0.00 -0.02 0.42 -0.75 4.34 3.99 1dj0B1 ALA 151 HB3 0.03 -0.03 0.17 -0.04 1.41 1.54 1dj0B1 ALA 152 H -0.07 0.47 -0.37 -0.55 8.40 7.89 1dj0B1 ALA 152 HA -0.06 0.02 0.54 -0.75 4.34 4.09 1dj0B1 ALA 152 HB3 -0.08 0.03 0.01 -0.04 1.41 1.33 1dj0B1 GLN 153 H -0.10 0.49 -0.17 -0.55 8.47 8.14 1dj0B1 GLN 153 HA -0.07 0.04 0.31 -0.75 4.36 3.88 1dj0B1 GLN 153 HB2 -0.06 0.06 0.13 -0.04 2.15 2.24 1dj0B1 GLN 153 HB3 -0.05 -0.04 0.11 -0.04 2.02 2.00 1dj0B1 GLN 153 HG2 -0.26 0.24 0.15 -0.04 2.40 2.49 1dj0B1 GLN 153 HG3 -0.11 -0.08 0.06 -0.04 2.39 2.22 1dj0B1 GLN 153 HE21 -0.35 0.27 -0.02 -0.04 6.97 6.84 1dj0B1 GLN 153 HE22 -0.76 0.32 0.01 -0.04 7.69 7.22 1dj0B1 CYS 154 H -0.03 0.21 -0.31 -0.55 8.50 7.82 1dj0B1 CYS 154 HA -0.01 0.07 0.37 -0.75 4.58 4.26 1dj0B1 CYS 154 HB2 -0.02 0.00 0.08 -0.04 2.97 2.99 1dj0B1 CYS 154 HB3 -0.01 -0.03 0.08 -0.04 2.97 2.96 1dj0B1 LEU 155 H -0.02 0.42 -0.38 -0.55 8.37 7.85 1dj0B1 LEU 155 HA 0.00 0.05 0.44 -0.75 4.35 4.09 1dj0B1 LEU 155 HB2 0.00 0.13 -0.01 -0.04 1.64 1.72 1dj0B1 LEU 155 HB3 0.13 -0.10 0.02 -0.04 1.64 1.65 1dj0B1 LEU 155 HG -0.05 0.01 0.01 -0.04 1.64 1.57 1dj0B1 LEU 155 HD13 -0.17 -0.02 -0.01 -0.04 0.93 0.68 1dj0B1 LEU 155 HD23 -0.00 -0.01 -0.10 -0.04 0.89 0.73 1dj0B1 LEU 156 H 0.01 0.41 -0.33 -0.55 8.37 7.92 1dj0B1 LEU 156 HA 0.05 0.02 0.51 -0.75 4.35 4.17 1dj0B1 LEU 156 HB2 0.02 0.06 0.10 -0.04 1.64 1.78 1dj0B1 LEU 156 HB3 0.04 -0.04 0.02 -0.04 1.64 1.61 1dj0B1 LEU 156 HG 0.01 0.04 0.06 -0.04 1.64 1.70 1dj0B1 LEU 156 HD13 0.03 -0.02 0.04 -0.04 0.93 0.94 1dj0B1 LEU 156 HD23 0.05 -0.04 -0.21 -0.04 0.89 0.66 1dj0B1 GLY 157 H 0.05 0.62 0.34 -0.55 8.43 8.90 1dj0B1 GLY 157 HA2 0.06 -0.05 0.35 -0.51 4.01 3.85 1dj0B1 GLY 157 HA3 0.06 0.10 0.55 -0.51 4.01 4.21 1dj0B1 GLU 158 H 0.09 0.06 0.17 -0.55 8.60 8.38 1dj0B1 GLU 158 HA 0.21 0.13 0.55 -0.75 4.29 4.42 1dj0B1 GLU 158 HB2 0.12 -0.03 0.18 -0.04 2.09 2.32 1dj0B1 GLU 158 HB3 0.29 0.00 -0.03 -0.04 1.99 2.22 1dj0B1 GLU 158 HG2 0.10 -0.06 -0.01 -0.04 2.34 2.33 1dj0B1 GLU 158 HG3 0.05 -0.01 -0.00 -0.04 2.34 2.34 1dj0B1 ASN 159 H 0.22 0.56 0.46 -0.55 8.53 9.22 1dj0B1 ASN 159 HA -0.23 0.11 0.62 -0.75 4.76 4.50 1dj0B1 ASN 159 HB2 -0.75 0.01 -0.05 -0.04 2.88 2.04 1dj0B1 ASN 159 HB3 -0.79 -0.03 0.00 -0.04 2.79 1.93 1dj0B1 ASN 159 HD21 -0.02 0.27 -0.35 -0.04 7.03 6.89 1dj0B1 ASN 159 HD22 0.02 0.12 -0.50 -0.04 7.74 7.34 1dj0B1 ASP 160 H -1.17 0.22 0.13 -0.55 8.40 7.02 1dj0B1 ASP 160 HA -1.31 0.05 0.61 -0.75 4.63 3.23 1dj0B1 ASP 160 HB2 -1.82 0.02 0.10 -0.04 2.71 0.98 1dj0B1 ASP 160 HB3 -0.77 0.10 0.22 -0.04 2.70 2.21 1dj0B1 PHE 161 H -0.15 0.68 0.17 -0.55 8.34 8.49 1dj0B1 PHE 161 HA -0.01 0.18 0.66 -0.75 4.62 4.69 1dj0B1 PHE 161 HB2 -0.04 0.17 0.12 -0.04 3.15 3.36 1dj0B1 PHE 161 HB3 0.06 -0.09 0.08 -0.04 3.06 3.07 1dj0B1 PHE 161 HD2 -0.00 -0.03 0.03 -0.04 7.28 7.24 1dj0B1 PHE 161 HE2 -0.11 0.08 -0.02 -0.04 7.38 7.29 1dj0B1 PHE 161 HZ -0.08 0.28 0.02 -0.04 7.32 7.49 1dj0B1 THR 162 H -0.20 0.18 -0.48 -0.55 8.28 7.23 1dj0B1 THR 162 HA -0.04 0.04 0.27 -0.75 4.39 3.90 1dj0B1 THR 162 HB -0.16 0.06 0.02 -0.04 4.32 4.19 1dj0B1 THR 162 HG23 -0.08 0.01 -0.20 -0.04 1.22 0.91 1dj0B1 SER 163 H -0.24 0.21 -0.33 -0.55 8.46 7.55 1dj0B1 SER 163 HA -0.30 -0.03 -0.00 -0.75 4.49 3.41 1dj0B1 SER 163 HB2 -0.80 0.03 -0.21 -0.04 3.95 2.93 1dj0B1 SER 163 HB3 -0.74 0.01 -0.13 -0.04 3.93 3.03 1dj0B1 PHE 164 H 0.00 0.40 -0.50 -0.55 8.34 7.68 1dj0B1 PHE 164 HA -0.02 0.15 0.65 -0.75 4.62 4.64 1dj0B1 PHE 164 HB2 0.12 0.03 0.00 -0.04 3.15 3.26 1dj0B1 PHE 164 HB3 0.00 -0.06 0.10 -0.04 3.06 3.06 1dj0B1 PHE 164 HD2 0.03 -0.01 -0.24 -0.04 7.28 7.02 1dj0B1 PHE 164 HE2 -0.16 0.02 -0.13 -0.04 7.38 7.07 1dj0B1 PHE 164 HZ -0.24 -0.01 -0.08 -0.04 7.32 6.94 1dj0B1 ARG 165 H 0.00 0.39 -0.27 -0.55 8.46 8.02 1dj0B1 ARG 165 HA 0.09 0.10 0.81 -0.75 4.34 4.59 1dj0B1 ARG 165 HB2 0.07 0.02 -0.14 -0.04 1.90 1.81 1dj0B1 ARG 165 HB3 0.02 0.13 0.09 -0.04 1.80 2.00 1dj0B1 ARG 165 HG2 0.04 0.15 -0.26 -0.04 1.67 1.57 1dj0B1 ARG 165 HG3 0.07 -0.19 -0.01 -0.04 1.67 1.50 1dj0B1 ARG 165 HD2 0.05 -0.08 -0.14 -0.04 3.22 3.02 1dj0B1 ARG 165 HD3 0.02 0.02 -0.10 -0.04 3.22 3.12 1dj0B1 ALA 166 H 0.09 0.42 0.18 -0.55 8.40 8.54 1dj0B1 ALA 166 HA 0.08 0.14 0.46 -0.75 4.34 4.26 1dj0B1 ALA 166 HB3 0.15 -0.04 -0.03 -0.04 1.41 1.45 1dj0B1 VAL 167 H 0.05 0.15 0.15 -0.55 8.24 8.03 1dj0B1 VAL 167 HA 0.02 0.15 0.22 -0.75 4.13 3.77 1dj0B1 VAL 167 HB 0.01 0.05 0.07 -0.04 2.12 2.20 1dj0B1 VAL 167 HG13 0.01 0.01 0.06 -0.04 0.97 1.02 1dj0B1 VAL 167 HG23 0.02 -0.01 0.00 -0.04 0.95 0.93 1dj0B1 GLN 168 H 0.02 -0.03 -0.29 -0.55 8.47 7.62 1dj0B1 GLN 168 HA -0.04 0.19 0.53 -0.75 4.36 4.29 1dj0B1 GLN 168 HB2 -0.05 -0.05 0.04 -0.04 2.15 2.06 1dj0B1 GLN 168 HB3 -0.25 -0.05 -0.06 -0.04 2.02 1.62 1dj0B1 GLN 168 HG2 -0.15 -0.04 0.01 -0.04 2.40 2.18 1dj0B1 GLN 168 HG3 -0.10 0.05 0.11 -0.04 2.39 2.41 1dj0B1 GLN 168 HE21 -0.02 0.00 -0.03 -0.04 6.97 6.88 1dj0B1 GLN 168 HE22 -0.03 0.08 -0.01 -0.04 7.69 7.68 1dj0B1 CYS 169 H 0.01 0.43 -0.26 -0.55 8.50 8.14 1dj0B1 CYS 169 HA -0.05 -0.09 0.44 -0.75 4.58 4.11 1dj0B1 CYS 169 HB2 0.10 -0.06 0.20 -0.04 2.97 3.17 1dj0B1 CYS 169 HB3 0.04 0.21 0.10 -0.04 2.97 3.28 1dj0B1 GLN 170 H -0.02 0.03 0.20 -0.55 8.47 8.12 1dj0B1 GLN 170 HA 0.00 0.31 0.85 -0.75 4.36 4.76 1dj0B1 GLN 170 HB2 -0.00 -0.08 0.10 -0.04 2.15 2.12 1dj0B1 GLN 170 HB3 0.01 -0.01 0.16 -0.04 2.02 2.14 1dj0B1 GLN 170 HG2 -0.01 0.02 0.03 -0.04 2.40 2.39 1dj0B1 GLN 170 HG3 -0.03 0.15 -0.06 -0.04 2.39 2.40 1dj0B1 GLN 170 HE21 -0.01 -0.03 0.01 -0.04 6.97 6.90 1dj0B1 GLN 170 HE22 -0.01 0.02 0.01 -0.04 7.69 7.68 1dj0B1 SER 171 H 0.04 -0.07 -0.14 -0.55 8.46 7.75 1dj0B1 SER 171 HA 0.04 0.07 0.46 -0.75 4.49 4.31 1dj0B1 SER 171 HB2 0.06 -0.01 0.10 -0.04 3.95 4.06 1dj0B1 SER 171 HB3 0.06 0.00 0.01 -0.04 3.93 3.97 1dj0B1 ARG 172 H 0.05 0.08 0.18 -0.55 8.46 8.21 1dj0B1 ARG 172 HA 0.04 0.35 0.77 -0.75 4.34 4.75 1dj0B1 ARG 172 HB2 0.03 -0.00 0.09 -0.04 1.90 1.97 1dj0B1 ARG 172 HB3 0.04 -0.03 0.09 -0.04 1.80 1.86 1dj0B1 ARG 172 HG2 0.03 0.07 0.16 -0.04 1.67 1.90 1dj0B1 ARG 172 HG3 0.02 0.01 0.03 -0.04 1.67 1.69 1dj0B1 ARG 172 HD2 0.02 -0.02 0.04 -0.04 3.22 3.22 1dj0B1 ARG 172 HD3 0.04 -0.02 0.08 -0.04 3.22 3.28 1dj0B1 THR 173 H 0.08 0.08 -0.10 -0.55 8.28 7.79 1dj0B1 THR 173 HA 0.14 0.33 1.03 -0.75 4.39 5.13 1dj0B1 THR 173 HB 0.12 0.06 -0.05 -0.04 4.32 4.41 1dj0B1 THR 173 HG23 0.10 -0.00 0.01 -0.04 1.22 1.30 1dj0B1 PRO 174 HA 0.09 0.14 0.53 -0.51 4.44 4.69 1dj0B1 PRO 174 HB2 -0.06 -0.16 -0.02 -0.04 2.28 2.00 1dj0B1 PRO 174 HB3 0.02 0.11 -0.05 -0.04 2.02 2.06 1dj0B1 PRO 174 HG2 -0.21 -0.02 -0.07 -0.04 2.03 1.70 1dj0B1 PRO 174 HG3 -0.02 0.10 0.02 -0.04 2.03 2.09 1dj0B1 PRO 174 HD2 0.36 0.09 0.18 -0.04 3.68 4.27 1dj0B1 PRO 174 HD3 0.13 0.25 0.13 -0.04 3.65 4.12 1dj0B1 TRP 175 H 0.39 0.06 -0.30 -0.55 7.97 7.58 1dj0B1 TRP 175 HA 0.09 0.29 0.85 -0.75 4.62 5.09 1dj0B1 TRP 175 HB2 0.02 -0.05 0.06 -0.04 3.23 3.22 1dj0B1 TRP 175 HB3 0.03 0.04 -0.07 -0.04 3.23 3.18 1dj0B1 TRP 175 HD1 0.01 -0.05 0.02 -0.04 7.22 7.16 1dj0B1 TRP 175 HE1 -0.02 0.03 -0.01 -0.04 10.20 10.17 1dj0B1 TRP 175 HE3 -0.01 0.02 -0.27 -0.04 7.59 7.29 1dj0B1 TRP 175 HZ2 -0.03 0.02 -0.02 -0.04 7.44 7.37 1dj0B1 TRP 175 HZ3 -0.05 0.17 -0.29 -0.04 7.13 6.92 1dj0B1 TRP 175 HH2 -0.05 0.04 -0.04 -0.04 7.19 7.11 1dj0B1 ARG 176 H 0.40 0.57 0.43 -0.55 8.46 9.30 1dj0B1 ARG 176 HA 0.13 0.13 0.61 -0.75 4.34 4.46 1dj0B1 ARG 176 HB2 -0.09 0.00 -0.00 -0.04 1.90 1.77 1dj0B1 ARG 176 HB3 -0.16 -0.03 0.14 -0.04 1.80 1.71 1dj0B1 ARG 176 HG2 0.08 -0.01 -0.60 -0.04 1.67 1.11 1dj0B1 ARG 176 HG3 -0.13 -0.11 -0.24 -0.04 1.67 1.15 1dj0B1 ARG 176 HD2 -0.06 -0.10 -0.15 -0.04 3.22 2.87 1dj0B1 ARG 176 HD3 0.06 0.27 0.08 -0.04 3.22 3.59 1dj0B1 ASN 177 H -0.01 0.09 0.19 -0.55 8.53 8.25 1dj0B1 ASN 177 HA 0.13 0.42 0.74 -0.75 4.76 5.29 1dj0B1 ASN 177 HB2 0.06 0.01 -0.07 -0.04 2.88 2.85 1dj0B1 ASN 177 HB3 0.01 -0.08 0.20 -0.04 2.79 2.88 1dj0B1 ASN 177 HD21 0.02 0.04 -0.08 -0.04 7.03 6.96 1dj0B1 ASN 177 HD22 0.01 0.00 -0.00 -0.04 7.74 7.71 1dj0B1 VAL 178 H 0.11 0.67 0.18 -0.55 8.24 8.66 1dj0B1 VAL 178 HA -0.14 0.08 0.89 -0.75 4.13 4.21 1dj0B1 VAL 178 HB 0.09 0.32 0.22 -0.04 2.12 2.71 1dj0B1 VAL 178 HG13 -0.03 -0.02 -0.17 -0.04 0.97 0.72 1dj0B1 VAL 178 HG23 -0.20 -0.03 -0.05 -0.04 0.95 0.63 1dj0B1 MET 179 H -0.07 0.48 0.39 -0.55 8.47 8.72 1dj0B1 MET 179 HA 0.03 0.06 0.60 -0.75 4.52 4.46 1dj0B1 MET 179 HB2 -0.01 -0.01 -0.08 -0.04 2.15 2.02 1dj0B1 MET 179 HB3 0.06 -0.01 0.00 -0.04 2.03 2.04 1dj0B1 MET 179 HG2 0.01 -0.01 -0.05 -0.04 2.63 2.55 1dj0B1 MET 179 HG3 -0.03 0.04 -0.06 -0.04 2.56 2.46 1dj0B1 MET 179 HE3 -0.02 0.04 0.00 -0.04 2.10 2.09 1dj0B1 HIS 180 H -0.12 0.34 0.23 -0.55 8.41 8.31 1dj0B1 HIS 180 HA 0.03 0.10 0.15 -0.75 4.63 4.15 1dj0B1 HIS 180 HB2 0.04 -0.02 0.13 -0.04 3.26 3.38 1dj0B1 HIS 180 HB3 0.03 0.27 0.10 -0.04 3.20 3.56 1dj0B1 HIS 180 HD2 0.06 0.05 -0.57 -0.04 6.97 6.47 1dj0B1 HIS 180 HE1 0.04 0.01 -0.19 -0.04 7.75 7.56 1dj0B1 ILE 181 H 0.19 0.30 0.12 -0.55 8.25 8.32 1dj0B1 ILE 181 HA 0.13 0.39 0.94 -0.75 4.18 4.88 1dj0B1 ILE 181 HB 0.00 0.02 -0.26 -0.04 1.89 1.62 1dj0B1 ILE 181 HG12 -0.00 -0.03 -0.18 -0.04 1.49 1.24 1dj0B1 ILE 181 HG13 0.03 0.05 0.06 -0.04 1.21 1.31 1dj0B1 ILE 181 HG23 -0.01 0.02 -0.15 -0.04 0.93 0.75 1dj0B1 ILE 181 HD13 -0.05 0.01 -0.06 -0.04 0.88 0.74 1dj0B1 ASN 182 H 0.17 0.57 0.37 -0.55 8.53 9.10 1dj0B1 ASN 182 HA 0.39 0.12 0.73 -0.75 4.76 5.25 1dj0B1 ASN 182 HB2 0.19 0.05 -0.13 -0.04 2.88 2.95 1dj0B1 ASN 182 HB3 0.17 -0.02 0.06 -0.04 2.79 2.96 1dj0B1 ASN 182 HD21 -0.09 -0.01 -0.04 -0.04 7.03 6.85 1dj0B1 ASN 182 HD22 0.12 0.03 0.03 -0.04 7.74 7.87 1dj0B1 VAL 183 H 0.65 0.23 0.17 -0.55 8.24 8.74 1dj0B1 VAL 183 HA 0.13 0.38 0.94 -0.75 4.13 4.83 1dj0B1 VAL 183 HB 0.18 -0.04 0.10 -0.04 2.12 2.31 1dj0B1 VAL 183 HG13 0.07 -0.02 -0.17 -0.04 0.97 0.82 1dj0B1 VAL 183 HG23 0.08 -0.01 -0.24 -0.04 0.95 0.74 1dj0B1 THR 184 H 0.11 0.61 0.27 -0.55 8.28 8.73 1dj0B1 THR 184 HA -0.03 0.14 1.00 -0.75 4.39 4.75 1dj0B1 THR 184 HB -0.14 0.08 -0.06 -0.04 4.32 4.16 1dj0B1 THR 184 HG23 -0.03 -0.01 -0.19 -0.04 1.22 0.96 1dj0B1 ARG 185 H -0.06 0.11 0.17 -0.55 8.46 8.13 1dj0B1 ARG 185 HA 0.10 0.33 1.02 -0.75 4.34 5.03 1dj0B1 ARG 185 HB2 0.02 -0.12 0.09 -0.04 1.90 1.85 1dj0B1 ARG 185 HB3 -0.03 -0.08 0.16 -0.04 1.80 1.82 1dj0B1 ARG 185 HG2 0.02 -0.12 -0.17 -0.04 1.67 1.35 1dj0B1 ARG 185 HG3 0.05 0.29 -0.02 -0.04 1.67 1.96 1dj0B1 ARG 185 HD2 0.00 -0.14 0.04 -0.04 3.22 3.08 1dj0B1 ARG 185 HD3 0.01 0.11 0.03 -0.04 3.22 3.32 1dj0B1 HIS 186 H 0.23 0.74 0.11 -0.55 8.41 8.94 1dj0B1 HIS 186 HA 0.07 0.10 0.79 -0.75 4.63 4.84 1dj0B1 HIS 186 HB2 0.13 -0.02 0.11 -0.04 3.26 3.44 1dj0B1 HIS 186 HB3 0.09 -0.02 0.03 -0.04 3.20 3.26 1dj0B1 HIS 186 HD2 0.07 0.06 -0.33 -0.04 6.97 6.72 1dj0B1 HIS 186 HE1 0.01 -0.01 -0.07 -0.04 7.75 7.64 1dj0B1 GLY 187 H 0.08 0.13 0.04 -0.55 8.43 8.12 1dj0B1 GLY 187 HA2 0.07 0.02 0.35 -0.51 4.01 3.94 1dj0B1 GLY 187 HA3 0.16 0.08 0.50 -0.51 4.01 4.24 1dj0B1 PRO 188 HA -0.10 0.14 0.57 -0.51 4.44 4.54 1dj0B1 PRO 188 HB2 -0.60 0.02 0.12 -0.04 2.28 1.78 1dj0B1 PRO 188 HB3 -0.14 -0.00 0.13 -0.04 2.02 1.97 1dj0B1 PRO 188 HG2 -0.58 0.04 0.02 -0.04 2.03 1.47 1dj0B1 PRO 188 HG3 -0.00 -0.00 0.07 -0.04 2.03 2.06 1dj0B1 PRO 188 HD2 0.25 0.16 0.30 -0.04 3.68 4.35 1dj0B1 PRO 188 HD3 0.07 0.05 0.22 -0.04 3.65 3.95 1dj0B1 TYR 189 H 0.22 0.48 -0.30 -0.55 8.29 8.14 1dj0B1 TYR 189 HA 0.09 0.30 1.01 -0.75 4.56 5.21 1dj0B1 TYR 189 HB2 0.14 0.02 0.10 -0.04 3.06 3.28 1dj0B1 TYR 189 HB3 0.11 0.01 0.01 -0.04 2.98 3.07 1dj0B1 TYR 189 HD2 0.15 0.13 -0.08 -0.04 7.15 7.31 1dj0B1 TYR 189 HE2 0.15 -0.01 -0.08 -0.04 6.85 6.87 1dj0B1 VAL 190 H 0.21 0.63 0.37 -0.55 8.24 8.90 1dj0B1 VAL 190 HA 0.15 0.16 0.91 -0.75 4.13 4.60 1dj0B1 VAL 190 HB 0.09 -0.02 0.07 -0.04 2.12 2.23 1dj0B1 VAL 190 HG13 0.07 -0.02 -0.22 -0.04 0.97 0.75 1dj0B1 VAL 190 HG23 0.04 -0.00 -0.20 -0.04 0.95 0.75 1dj0B1 VAL 191 H 0.18 0.69 0.29 -0.55 8.24 8.85 1dj0B1 VAL 191 HA 0.16 0.40 1.18 -0.75 4.13 5.11 1dj0B1 VAL 191 HB 0.19 -0.02 0.11 -0.04 2.12 2.35 1dj0B1 VAL 191 HG13 0.04 -0.00 -0.24 -0.04 0.97 0.73 1dj0B1 VAL 191 HG23 0.02 -0.02 -0.19 -0.04 0.95 0.72 1dj0B1 VAL 192 H 0.19 0.58 0.37 -0.55 8.24 8.83 1dj0B1 VAL 192 HA 0.11 0.25 1.04 -0.75 4.13 4.77 1dj0B1 VAL 192 HB 0.11 -0.07 0.12 -0.04 2.12 2.24 1dj0B1 VAL 192 HG13 0.02 0.00 -0.15 -0.04 0.97 0.81 1dj0B1 VAL 192 HG23 0.05 0.00 -0.10 -0.04 0.95 0.86 1dj0B1 ASP 193 H 0.13 0.70 0.36 -0.55 8.40 9.04 1dj0B1 ASP 193 HA 0.14 0.30 1.03 -0.75 4.63 5.34 1dj0B1 ASP 193 HB2 0.13 0.00 -0.11 -0.04 2.71 2.69 1dj0B1 ASP 193 HB3 0.19 -0.08 0.15 -0.04 2.70 2.92 1dj0B1 ILE 194 H 0.11 0.66 0.37 -0.55 8.25 8.84 1dj0B1 ILE 194 HA -0.08 0.33 1.05 -0.75 4.18 4.73 1dj0B1 ILE 194 HB 0.02 0.00 -0.09 -0.04 1.89 1.78 1dj0B1 ILE 194 HG12 0.18 -0.04 -0.23 -0.04 1.49 1.36 1dj0B1 ILE 194 HG13 -0.02 0.12 0.10 -0.04 1.21 1.38 1dj0B1 ILE 194 HG23 0.05 -0.02 -0.00 -0.04 0.93 0.91 1dj0B1 ILE 194 HD13 -0.01 -0.02 -0.08 -0.04 0.88 0.72 1dj0B1 LYS 195 H -0.33 0.61 0.37 -0.55 8.42 8.52 1dj0B1 LYS 195 HA 0.09 0.30 1.16 -0.75 4.32 5.11 1dj0B1 LYS 195 HB2 -0.31 -0.00 -0.13 -0.04 1.87 1.38 1dj0B1 LYS 195 HB3 -0.57 -0.07 0.04 -0.04 1.79 1.15 1dj0B1 LYS 195 HG2 -0.03 -0.05 -0.23 -0.04 1.46 1.10 1dj0B1 LYS 195 HG3 0.01 0.09 -0.17 -0.04 1.46 1.36 1dj0B1 LYS 195 HD2 0.17 0.00 -0.17 -0.04 1.69 1.65 1dj0B1 LYS 195 HD3 0.18 -0.01 -0.17 -0.04 1.68 1.64 1dj0B1 LYS 195 HE2 0.04 0.00 -0.15 -0.04 2.99 2.84 1dj0B1 LYS 195 HE3 0.04 -0.01 -0.23 -0.04 2.99 2.74 1dj0B1 ALA 196 H 0.03 0.64 0.38 -0.55 8.40 8.91 1dj0B1 ALA 196 HA -0.19 0.12 0.93 -0.75 4.34 4.45 1dj0B1 ALA 196 HB3 -0.91 -0.01 -0.07 -0.04 1.41 0.38 1dj0B1 ASN 197 H -0.16 0.37 0.36 -0.55 8.53 8.54 1dj0B1 ASN 197 HA -0.07 0.25 0.67 -0.75 4.76 4.86 1dj0B1 ASN 197 HB2 -0.03 0.11 0.16 -0.04 2.88 3.08 1dj0B1 ASN 197 HB3 -0.04 -0.00 0.24 -0.04 2.79 2.94 1dj0B1 ASN 197 HD21 0.02 -0.02 0.04 -0.04 7.03 7.02 1dj0B1 ASN 197 HD22 -0.00 0.07 0.04 -0.04 7.74 7.81 1dj0B1 ALA 198 H -0.30 0.20 0.05 -0.55 8.40 7.80 1dj0B1 ALA 198 HA -0.01 0.12 0.47 -0.75 4.34 4.17 1dj0B1 ALA 198 HB3 -0.02 0.04 -0.05 -0.04 1.41 1.34 1dj0B1 PHE 199 H 0.14 0.25 0.12 -0.55 8.34 8.30 1dj0B1 PHE 199 HA -0.11 0.14 0.84 -0.75 4.62 4.73 1dj0B1 PHE 199 HB2 -0.06 -0.01 0.04 -0.04 3.15 3.09 1dj0B1 PHE 199 HB3 -0.14 -0.01 0.05 -0.04 3.06 2.92 1dj0B1 PHE 199 HD2 -0.08 -0.02 -0.13 -0.04 7.28 7.01 1dj0B1 PHE 199 HE2 -0.02 0.09 -0.14 -0.04 7.38 7.27 1dj0B1 PHE 199 HZ 0.03 0.05 -0.24 -0.04 7.32 7.12 1dj0B1 VAL 200 H 0.03 0.14 0.08 -0.55 8.24 7.94 1dj0B1 VAL 200 HA 0.08 0.14 0.63 -0.75 4.13 4.23 1dj0B1 VAL 200 HB 0.08 -0.05 0.11 -0.04 2.12 2.22 1dj0B1 VAL 200 HG13 0.08 0.02 -0.06 -0.04 0.97 0.97 1dj0B1 VAL 200 HG23 0.08 0.03 -0.14 -0.04 0.95 0.87 1dj0B1 HIS 201 H 0.14 0.14 0.15 -0.55 8.41 8.29 1dj0B1 HIS 201 HA -0.03 0.03 0.34 -0.75 4.63 4.22 1dj0B1 HIS 201 HB2 -0.05 0.00 0.15 -0.04 3.26 3.33 1dj0B1 HIS 201 HB3 -0.08 -0.01 0.13 -0.04 3.20 3.20 1dj0B1 HIS 201 HD2 -0.07 0.04 0.01 -0.04 6.97 6.90 1dj0B1 HIS 201 HE1 -0.56 0.03 -0.05 -0.04 7.75 7.12 1dj0B1 HIS 202 H -0.42 0.14 0.20 -0.55 8.41 7.79 1dj0B1 HIS 202 HA -0.28 -0.04 0.33 -0.75 4.63 3.88 1dj0B1 HIS 202 HB2 -0.10 0.13 -0.10 -0.04 3.26 3.15 1dj0B1 HIS 202 HB3 -0.10 -0.04 0.19 -0.04 3.20 3.21 1dj0B1 HIS 202 HD2 -0.38 -0.02 0.07 -0.04 6.97 6.59 1dj0B1 HIS 202 HE1 0.07 0.04 -0.02 -0.04 7.75 7.79 1dj0B1 MET 203 H -0.02 0.52 -0.23 -0.55 8.47 8.20 1dj0B1 MET 203 HA 0.05 0.39 0.31 -0.75 4.52 4.52 1dj0B1 MET 203 HB2 0.03 -0.01 0.04 -0.04 2.15 2.17 1dj0B1 MET 203 HB3 0.11 -0.07 0.12 -0.04 2.03 2.15 1dj0B1 MET 203 HG2 -0.05 -0.01 -0.22 -0.04 2.63 2.31 1dj0B1 MET 203 HG3 -0.15 0.05 -0.01 -0.04 2.56 2.41 1dj0B1 MET 203 HE3 -0.99 0.03 -0.07 -0.04 2.10 1.03 1dj0B1 VAL 204 H -0.27 0.07 -0.16 -0.55 8.24 7.33 1dj0B1 VAL 204 HA -0.20 0.13 0.38 -0.75 4.13 3.68 1dj0B1 VAL 204 HB -0.48 -0.07 0.03 -0.04 2.12 1.57 1dj0B1 VAL 204 HG13 -0.20 0.02 -0.19 -0.04 0.97 0.55 1dj0B1 VAL 204 HG23 -1.04 0.01 -0.04 -0.04 0.95 -0.16 1dj0B1 ARG 205 H -0.20 0.06 -0.17 -0.55 8.46 7.60 1dj0B1 ARG 205 HA -0.25 0.07 0.39 -0.75 4.34 3.79 1dj0B1 ARG 205 HB2 -0.24 -0.04 0.05 -0.04 1.90 1.64 1dj0B1 ARG 205 HB3 -0.16 0.09 0.01 -0.04 1.80 1.70 1dj0B1 ARG 205 HG2 0.05 0.13 -0.16 -0.04 1.67 1.66 1dj0B1 ARG 205 HG3 -0.08 -0.12 -0.09 -0.04 1.67 1.34 1dj0B1 ARG 205 HD2 -0.04 0.03 -0.07 -0.04 3.22 3.10 1dj0B1 ARG 205 HD3 -0.21 -0.12 -0.04 -0.04 3.22 2.81 1dj0B1 ASN 206 H -0.05 0.60 -0.23 -0.55 8.53 8.29 1dj0B1 ASN 206 HA 0.04 0.05 0.44 -0.75 4.76 4.53 1dj0B1 ASN 206 HB2 0.12 0.20 0.13 -0.04 2.88 3.29 1dj0B1 ASN 206 HB3 0.22 -0.01 0.01 -0.04 2.79 2.97 1dj0B1 ASN 206 HD21 0.12 -0.18 -0.25 -0.04 7.03 6.68 1dj0B1 ASN 206 HD22 0.11 0.34 -0.57 -0.04 7.74 7.58 1dj0B1 ILE 207 H -0.10 0.58 -0.11 -0.55 8.25 8.08 1dj0B1 ILE 207 HA -0.42 0.00 0.24 -0.75 4.18 3.25 1dj0B1 ILE 207 HB -0.23 0.08 0.20 -0.04 1.89 1.90 1dj0B1 ILE 207 HG12 -1.11 -0.04 -0.01 -0.04 1.49 0.29 1dj0B1 ILE 207 HG13 -0.47 0.05 0.07 -0.04 1.21 0.82 1dj0B1 ILE 207 HG23 -0.26 -0.02 -0.14 -0.04 0.93 0.47 1dj0B1 ILE 207 HD13 -0.29 -0.02 -0.06 -0.04 0.88 0.46 1dj0B1 VAL 208 H -0.20 0.61 -0.11 -0.55 8.24 7.99 1dj0B1 VAL 208 HA -0.17 -0.01 0.25 -0.75 4.13 3.45 1dj0B1 VAL 208 HB -0.47 0.04 0.12 -0.04 2.12 1.78 1dj0B1 VAL 208 HG13 -0.72 -0.01 -0.16 -0.04 0.97 0.04 1dj0B1 VAL 208 HG23 -0.39 0.03 -0.05 -0.04 0.95 0.51 1dj0B1 GLY 209 H -0.09 0.50 -0.25 -0.55 8.43 8.04 1dj0B1 GLY 209 HA2 0.01 -0.07 0.22 -0.51 4.01 3.67 1dj0B1 GLY 209 HA3 0.03 0.30 0.29 -0.51 4.01 4.13 1dj0B1 SER 210 H 0.09 0.61 -0.16 -0.55 8.46 8.46 1dj0B1 SER 210 HA 0.39 -0.02 0.57 -0.75 4.49 4.67 1dj0B1 SER 210 HB2 0.19 0.14 0.08 -0.04 3.95 4.32 1dj0B1 SER 210 HB3 0.04 -0.07 -0.02 -0.04 3.93 3.84 1dj0B1 LEU 211 H 0.01 0.72 -0.03 -0.55 8.37 8.52 1dj0B1 LEU 211 HA 0.08 -0.01 0.46 -0.75 4.35 4.12 1dj0B1 LEU 211 HB2 -0.06 0.10 0.04 -0.04 1.64 1.68 1dj0B1 LEU 211 HB3 -0.02 -0.10 -0.06 -0.04 1.64 1.41 1dj0B1 LEU 211 HG -0.08 0.15 -0.01 -0.04 1.64 1.66 1dj0B1 LEU 211 HD13 -0.06 -0.03 -0.14 -0.04 0.93 0.66 1dj0B1 LEU 211 HD23 -0.01 -0.00 -0.05 -0.04 0.89 0.78 1dj0B1 MET 212 H -0.02 0.65 -0.30 -0.55 8.47 8.25 1dj0B1 MET 212 HA -0.24 -0.02 0.49 -0.75 4.52 4.00 1dj0B1 MET 212 HB2 -0.01 0.22 0.11 -0.04 2.15 2.43 1dj0B1 MET 212 HB3 -0.56 -0.07 -0.03 -0.04 2.03 1.33 1dj0B1 MET 212 HG2 -0.33 -0.07 -0.07 -0.04 2.63 2.12 1dj0B1 MET 212 HG3 -0.14 0.27 -0.06 -0.04 2.56 2.58 1dj0B1 MET 212 HE3 0.14 -0.02 -0.12 -0.04 2.10 2.06 1dj0B1 GLU 213 H 0.14 0.43 -0.13 -0.55 8.60 8.49 1dj0B1 GLU 213 HA 0.08 0.02 0.38 -0.75 4.29 4.02 1dj0B1 GLU 213 HB2 0.24 0.13 0.12 -0.04 2.09 2.54 1dj0B1 GLU 213 HB3 -0.15 -0.04 -0.09 -0.04 1.99 1.67 1dj0B1 GLU 213 HG2 0.19 0.20 0.10 -0.04 2.34 2.80 1dj0B1 GLU 213 HG3 0.16 -0.02 0.01 -0.04 2.34 2.45 1dj0B1 VAL 214 H 0.16 0.49 -0.16 -0.55 8.24 8.19 1dj0B1 VAL 214 HA -0.01 0.13 0.50 -0.75 4.13 3.99 1dj0B1 VAL 214 HB 0.09 0.09 0.08 -0.04 2.12 2.34 1dj0B1 VAL 214 HG13 0.01 -0.02 -0.31 -0.04 0.97 0.61 1dj0B1 VAL 214 HG23 0.32 0.04 -0.09 -0.04 0.95 1.18 1dj0B1 GLY 215 H -0.01 0.71 -0.12 -0.55 8.43 8.47 1dj0B1 GLY 215 HA2 0.03 -0.02 0.48 -0.51 4.01 3.99 1dj0B1 GLY 215 HA3 -0.02 0.02 0.31 -0.51 4.01 3.80 1dj0B1 ALA 216 H 0.04 0.44 -0.27 -0.55 8.40 8.06 1dj0B1 ALA 216 HA 0.14 0.39 0.66 -0.75 4.34 4.79 1dj0B1 ALA 216 HB3 0.22 -0.03 0.02 -0.04 1.41 1.58 1dj0B1 HIS 217 H 0.09 0.36 -0.55 -0.55 8.41 7.76 1dj0B1 HIS 217 HA -0.02 0.11 0.27 -0.75 4.63 4.24 1dj0B1 HIS 217 HB2 -0.00 0.21 -0.15 -0.04 3.26 3.29 1dj0B1 HIS 217 HB3 -0.02 -0.08 0.19 -0.04 3.20 3.26 1dj0B1 HIS 217 HD2 -0.01 -0.04 0.01 -0.04 6.97 6.89 1dj0B1 HIS 217 HE1 0.01 -0.12 0.03 -0.04 7.75 7.62 1dj0B1 ASN 218 H 0.01 0.31 -0.17 -0.55 8.53 8.14 1dj0B1 ASN 218 HA -0.05 0.08 0.53 -0.75 4.76 4.57 1dj0B1 ASN 218 HB2 -0.08 0.01 0.02 -0.04 2.88 2.79 1dj0B1 ASN 218 HB3 -0.11 -0.05 0.06 -0.04 2.79 2.65 1dj0B1 ASN 218 HD21 0.06 -0.03 -0.03 -0.04 7.03 7.00 1dj0B1 ASN 218 HD22 0.05 -0.04 -0.01 -0.04 7.74 7.70 1dj0B1 GLN 219 H -0.15 0.29 -0.10 -0.55 8.47 7.96 1dj0B1 GLN 219 HA -0.41 0.17 0.61 -0.75 4.36 3.97 1dj0B1 GLN 219 HB2 -0.34 -0.07 -0.25 -0.04 2.15 1.44 1dj0B1 GLN 219 HB3 -0.88 -0.01 -0.02 -0.04 2.02 1.07 1dj0B1 GLN 219 HG2 -0.77 -0.05 -0.55 -0.04 2.40 0.99 1dj0B1 GLN 219 HG3 -2.69 -0.03 -0.14 -0.04 2.39 -0.52 1dj0B1 GLN 219 HE21 -0.50 -0.01 0.00 -0.04 6.97 6.42 1dj0B1 GLN 219 HE22 -0.74 -0.05 -0.07 -0.04 7.69 6.78 1dj0B1 PRO 220 HA -0.08 0.16 0.49 -0.51 4.44 4.50 1dj0B1 PRO 220 HB2 0.02 -0.17 0.01 -0.04 2.28 2.10 1dj0B1 PRO 220 HB3 -0.02 0.11 0.09 -0.04 2.02 2.15 1dj0B1 PRO 220 HG2 0.11 -0.09 -0.01 -0.04 2.03 2.00 1dj0B1 PRO 220 HG3 0.01 0.11 0.03 -0.04 2.03 2.13 1dj0B1 PRO 220 HD2 -0.33 0.13 0.17 -0.04 3.68 3.61 1dj0B1 PRO 220 HD3 -0.16 0.21 0.11 -0.04 3.65 3.77 1dj0B1 GLU 221 H -0.04 0.17 0.19 -0.55 8.60 8.37 1dj0B1 GLU 221 HA 0.02 0.13 0.45 -0.75 4.29 4.14 1dj0B1 GLU 221 HB2 -0.04 0.04 0.18 -0.04 2.09 2.23 1dj0B1 GLU 221 HB3 -0.00 -0.03 0.15 -0.04 1.99 2.06 1dj0B1 GLU 221 HG2 0.01 0.01 -0.10 -0.04 2.34 2.22 1dj0B1 GLU 221 HG3 0.00 0.08 0.12 -0.04 2.34 2.51 1dj0B1 SER 222 H 0.05 0.08 -0.16 -0.55 8.46 7.88 1dj0B1 SER 222 HA 0.05 0.14 0.54 -0.75 4.49 4.47 1dj0B1 SER 222 HB2 0.05 0.01 0.11 -0.04 3.95 4.07 1dj0B1 SER 222 HB3 0.04 0.03 0.07 -0.04 3.93 4.03 1dj0B1 TRP 223 H 0.26 0.66 -0.49 -0.55 7.97 7.85 1dj0B1 TRP 223 HA 0.00 -0.01 0.17 -0.75 4.62 4.03 1dj0B1 TRP 223 HB2 -0.00 0.06 0.04 -0.04 3.23 3.28 1dj0B1 TRP 223 HB3 0.01 0.05 -0.09 -0.04 3.23 3.16 1dj0B1 TRP 223 HD1 -0.00 -0.05 0.02 -0.04 7.22 7.14 1dj0B1 TRP 223 HE1 -0.01 0.05 -0.01 -0.04 10.20 10.18 1dj0B1 TRP 223 HE3 0.03 0.04 -0.12 -0.04 7.59 7.50 1dj0B1 TRP 223 HZ2 -0.01 0.31 0.07 -0.04 7.44 7.78 1dj0B1 TRP 223 HZ3 0.04 -0.00 0.09 -0.04 7.13 7.22 1dj0B1 TRP 223 HH2 0.02 -0.04 0.01 -0.04 7.19 7.13 1dj0B1 ILE 224 H 0.13 0.27 -0.25 -0.55 8.25 7.85 1dj0B1 ILE 224 HA -0.09 0.06 0.46 -0.75 4.18 3.86 1dj0B1 ILE 224 HB 0.01 0.23 0.10 -0.04 1.89 2.19 1dj0B1 ILE 224 HG12 0.11 -0.00 -0.04 -0.04 1.49 1.52 1dj0B1 ILE 224 HG13 0.01 0.04 -0.15 -0.04 1.21 1.07 1dj0B1 ILE 224 HG23 -0.02 -0.01 -0.09 -0.04 0.93 0.77 1dj0B1 ILE 224 HD13 0.05 -0.00 -0.23 -0.04 0.88 0.66 1dj0B1 ALA 225 H 0.02 0.19 -0.10 -0.55 8.40 7.96 1dj0B1 ALA 225 HA -0.03 0.08 0.38 -0.75 4.34 4.01 1dj0B1 ALA 225 HB3 -0.00 0.03 0.13 -0.04 1.41 1.53 1dj0B1 GLU 226 H 0.01 0.49 -0.13 -0.55 8.60 8.42 1dj0B1 GLU 226 HA -0.02 0.01 0.42 -0.75 4.29 3.95 1dj0B1 GLU 226 HB2 0.09 -0.01 0.00 -0.04 2.09 2.13 1dj0B1 GLU 226 HB3 0.06 0.13 0.08 -0.04 1.99 2.23 1dj0B1 GLU 226 HG2 0.03 0.01 -0.12 -0.04 2.34 2.22 1dj0B1 GLU 226 HG3 0.04 -0.03 0.02 -0.04 2.34 2.32 1dj0B1 LEU 227 H -0.31 0.67 -0.11 -0.55 8.37 8.08 1dj0B1 LEU 227 HA -0.30 0.00 0.31 -0.75 4.35 3.61 1dj0B1 LEU 227 HB2 -0.37 0.08 0.10 -0.04 1.64 1.41 1dj0B1 LEU 227 HB3 -0.64 -0.08 -0.17 -0.04 1.64 0.72 1dj0B1 LEU 227 HG -1.50 0.09 0.00 -0.04 1.64 0.20 1dj0B1 LEU 227 HD13 -1.32 -0.02 -0.07 -0.04 0.93 -0.52 1dj0B1 LEU 227 HD23 -0.50 0.04 -0.20 -0.04 0.89 0.19 1dj0B1 LEU 228 H -0.11 0.58 -0.22 -0.55 8.37 8.06 1dj0B1 LEU 228 HA -0.15 -0.06 0.50 -0.75 4.35 3.89 1dj0B1 LEU 228 HB2 -0.03 0.12 0.12 -0.04 1.64 1.81 1dj0B1 LEU 228 HB3 -0.10 0.08 0.17 -0.04 1.64 1.76 1dj0B1 LEU 228 HG -0.24 -0.03 -0.03 -0.04 1.64 1.29 1dj0B1 LEU 228 HD13 -0.29 -0.03 -0.02 -0.04 0.93 0.55 1dj0B1 LEU 228 HD23 -0.14 -0.01 -0.07 -0.04 0.89 0.64 1dj0B1 ALA 229 H -0.10 0.59 -0.10 -0.55 8.40 8.24 1dj0B1 ALA 229 HA -0.10 -0.00 0.31 -0.75 4.34 3.79 1dj0B1 ALA 229 HB3 -0.05 -0.00 0.10 -0.04 1.41 1.42 1dj0B1 ALA 230 H -0.11 0.57 -0.09 -0.55 8.40 8.22 1dj0B1 ALA 230 HA -0.06 0.06 0.44 -0.75 4.34 4.02 1dj0B1 ALA 230 HB3 -0.07 -0.03 0.07 -0.04 1.41 1.34 1dj0B1 LYS 231 H -0.17 0.45 -0.43 -0.55 8.42 7.72 1dj0B1 LYS 231 HA -0.19 -0.09 0.26 -0.75 4.32 3.54 1dj0B1 LYS 231 HB2 -0.09 0.10 -0.41 -0.04 1.87 1.42 1dj0B1 LYS 231 HB3 -0.09 -0.09 0.23 -0.04 1.79 1.80 1dj0B1 LYS 231 HG2 -0.17 -0.19 0.05 -0.04 1.46 1.10 1dj0B1 LYS 231 HG3 -0.18 0.28 0.07 -0.04 1.46 1.59 1dj0B1 LYS 231 HD2 -0.13 -0.06 0.04 -0.04 1.69 1.50 1dj0B1 LYS 231 HD3 -0.08 0.09 -0.00 -0.04 1.68 1.65 1dj0B1 LYS 231 HE2 -0.05 0.02 0.04 -0.04 2.99 2.96 1dj0B1 LYS 231 HE3 -0.06 -0.08 0.03 -0.04 2.99 2.83 1dj0B1 ASP 232 H -0.19 0.21 -0.22 -0.55 8.40 7.65 1dj0B1 ASP 232 HA -0.09 0.13 0.81 -0.75 4.63 4.72 1dj0B1 ASP 232 HB2 -0.07 0.22 -0.25 -0.04 2.71 2.58 1dj0B1 ASP 232 HB3 -0.08 -0.04 0.03 -0.04 2.70 2.57 1dj0B1 ARG 233 H -0.09 0.23 0.05 -0.55 8.46 8.09 1dj0B1 ARG 233 HA -0.20 0.24 0.43 -0.75 4.34 4.06 1dj0B1 ARG 233 HB2 -0.08 0.17 0.15 -0.04 1.90 2.11 1dj0B1 ARG 233 HB3 -0.04 -0.09 0.04 -0.04 1.80 1.67 1dj0B1 ARG 233 HG2 -0.10 0.05 0.13 -0.04 1.67 1.71 1dj0B1 ARG 233 HG3 -0.05 -0.06 -0.22 -0.04 1.67 1.30 1dj0B1 ARG 233 HD2 0.02 0.03 -0.07 -0.04 3.22 3.15 1dj0B1 ARG 233 HD3 -0.00 -0.05 -0.15 -0.04 3.22 2.98 1dj0B1 THR 234 H -0.05 0.04 -0.21 -0.55 8.28 7.52 1dj0B1 THR 234 HA -0.01 0.09 0.36 -0.75 4.39 4.08 1dj0B1 THR 234 HB 0.01 0.02 0.04 -0.04 4.32 4.34 1dj0B1 THR 234 HG23 -0.01 -0.02 0.02 -0.04 1.22 1.18 1dj0B1 LEU 235 H -0.06 0.34 -0.35 -0.55 8.37 7.75 1dj0B1 LEU 235 HA 0.06 0.11 0.66 -0.75 4.35 4.42 1dj0B1 LEU 235 HB2 -0.08 0.12 0.04 -0.04 1.64 1.68 1dj0B1 LEU 235 HB3 0.06 -0.05 0.06 -0.04 1.64 1.68 1dj0B1 LEU 235 HG 0.03 -0.03 -0.01 -0.04 1.64 1.60 1dj0B1 LEU 235 HD13 0.03 -0.02 -0.12 -0.04 0.93 0.79 1dj0B1 LEU 235 HD23 -0.03 -0.02 -0.04 -0.04 0.89 0.75 1dj0B1 ALA 236 H -0.09 0.39 -0.31 -0.55 8.40 7.84 1dj0B1 ALA 236 HA -0.16 0.06 0.75 -0.75 4.34 4.23 1dj0B1 ALA 236 HB3 -0.28 -0.01 0.06 -0.04 1.41 1.14 1dj0B1 ALA 237 H 0.21 0.00 0.06 -0.55 8.40 8.12 1dj0B1 ALA 237 HA 0.21 0.05 0.30 -0.75 4.34 4.14 1dj0B1 ALA 237 HB3 0.28 -0.03 -0.13 -0.04 1.41 1.49 1dj0B1 ALA 238 H 0.10 0.02 0.09 -0.55 8.40 8.06 1dj0B1 ALA 238 HA 0.06 0.07 0.47 -0.75 4.34 4.19 1dj0B1 ALA 238 HB3 0.05 -0.01 0.05 -0.04 1.41 1.47 1dj0B1 THR 239 H 0.03 0.05 0.09 -0.55 8.28 7.91 1dj0B1 THR 239 HA -0.01 0.05 0.30 -0.75 4.39 3.98 1dj0B1 THR 239 HB -0.03 -0.03 0.02 -0.04 4.32 4.24 1dj0B1 THR 239 HG23 -0.24 0.04 -0.14 -0.04 1.22 0.84 1dj0B1 ALA 240 H -0.07 0.38 0.12 -0.55 8.40 8.29 1dj0B1 ALA 240 HA 0.05 0.07 0.35 -0.75 4.34 4.05 1dj0B1 ALA 240 HB3 -0.14 -0.03 0.03 -0.04 1.41 1.23 1dj0B1 LYS 241 H 0.15 0.09 0.11 -0.55 8.42 8.22 1dj0B1 LYS 241 HA 0.05 0.10 0.37 -0.75 4.32 4.08 1dj0B1 LYS 241 HB2 0.16 -0.02 0.10 -0.04 1.87 2.07 1dj0B1 LYS 241 HB3 0.08 -0.08 0.10 -0.04 1.79 1.85 1dj0B1 LYS 241 HG2 0.06 0.03 0.07 -0.04 1.46 1.58 1dj0B1 LYS 241 HG3 0.10 0.02 0.10 -0.04 1.46 1.64 1dj0B1 LYS 241 HD2 0.12 0.03 0.09 -0.04 1.69 1.88 1dj0B1 LYS 241 HD3 0.08 -0.01 0.08 -0.04 1.68 1.79 1dj0B1 LYS 241 HE2 0.05 -0.00 0.05 -0.04 2.99 3.05 1dj0B1 LYS 241 HE3 0.05 0.00 0.04 -0.04 2.99 3.04 1dj0B1 ALA 242 H 0.01 0.15 0.14 -0.55 8.40 8.16 1dj0B1 ALA 242 HA 0.01 0.09 0.49 -0.75 4.34 4.18 1dj0B1 ALA 242 HB3 -0.05 -0.01 0.02 -0.04 1.41 1.32 1dj0B1 GLU 243 H 0.01 0.01 -0.18 -0.55 8.60 7.90 1dj0B1 GLU 243 HA -0.07 0.31 0.11 -0.75 4.29 3.89 1dj0B1 GLU 243 HB2 0.09 0.15 -0.15 -0.04 2.09 2.14 1dj0B1 GLU 243 HB3 0.02 -0.06 0.09 -0.04 1.99 2.01 1dj0B1 GLU 243 HG2 0.05 -0.13 -0.17 -0.04 2.34 2.05 1dj0B1 GLU 243 HG3 0.07 0.28 -0.01 -0.04 2.34 2.64 1dj0B1 GLY 244 H -0.15 0.06 -0.50 -0.55 8.43 7.29 1dj0B1 GLY 244 HA2 -0.05 0.24 0.31 -0.51 4.01 4.00 1dj0B1 GLY 244 HA3 -0.55 0.00 0.26 -0.51 4.01 3.22 1dj0B1 LEU 245 H -0.19 0.55 -0.17 -0.55 8.37 8.02 1dj0B1 LEU 245 HA 0.03 0.13 0.57 -0.75 4.35 4.32 1dj0B1 LEU 245 HB2 0.13 -0.02 0.02 -0.04 1.64 1.72 1dj0B1 LEU 245 HB3 -0.06 0.05 0.17 -0.04 1.64 1.75 1dj0B1 LEU 245 HG 0.12 0.01 -0.29 -0.04 1.64 1.44 1dj0B1 LEU 245 HD13 0.13 0.01 -0.12 -0.04 0.93 0.91 1dj0B1 LEU 245 HD23 -0.14 -0.04 -0.06 -0.04 0.89 0.61 1dj0B1 TYR 246 H 0.28 0.63 0.42 -0.55 8.29 9.08 1dj0B1 TYR 246 HA 0.04 0.24 0.98 -0.75 4.56 5.06 1dj0B1 TYR 246 HB2 -0.01 0.04 0.21 -0.04 3.06 3.25 1dj0B1 TYR 246 HB3 -0.05 -0.03 -0.14 -0.04 2.98 2.72 1dj0B1 TYR 246 HD2 -0.06 0.06 -0.09 -0.04 7.15 7.02 1dj0B1 TYR 246 HE2 -0.18 0.06 0.00 -0.04 6.85 6.69 1dj0B1 LEU 247 H -0.04 0.62 0.38 -0.55 8.37 8.78 1dj0B1 LEU 247 HA -0.65 0.12 0.84 -0.75 4.35 3.90 1dj0B1 LEU 247 HB2 -0.15 0.01 0.12 -0.04 1.64 1.58 1dj0B1 LEU 247 HB3 -0.14 -0.05 0.31 -0.04 1.64 1.72 1dj0B1 LEU 247 HG -0.21 -0.05 -0.35 -0.04 1.64 0.99 1dj0B1 LEU 247 HD13 -0.61 0.06 0.01 -0.04 0.93 0.35 1dj0B1 LEU 247 HD23 -0.13 -0.01 -0.02 -0.04 0.89 0.70 1dj0B1 VAL 248 H -0.22 0.62 0.46 -0.55 8.24 8.55 1dj0B1 VAL 248 HA -0.04 -0.00 1.00 -0.75 4.13 4.33 1dj0B1 VAL 248 HB -0.02 0.06 -0.01 -0.04 2.12 2.12 1dj0B1 VAL 248 HG13 0.00 0.04 -0.17 -0.04 0.97 0.80 1dj0B1 VAL 248 HG23 -0.01 -0.00 -0.27 -0.04 0.95 0.63 1dj0B1 ALA 249 H -0.13 0.31 0.26 -0.55 8.40 8.29 1dj0B1 ALA 249 HA 0.04 0.19 0.56 -0.75 4.34 4.38 1dj0B1 ALA 249 HB3 0.03 0.02 -0.13 -0.04 1.41 1.29 1dj0B1 VAL 250 H 0.08 0.35 0.17 -0.55 8.24 8.29 1dj0B1 VAL 250 HA -0.08 0.21 1.07 -0.75 4.13 4.59 1dj0B1 VAL 250 HB 0.14 0.02 0.12 -0.04 2.12 2.36 1dj0B1 VAL 250 HG13 -0.39 0.04 0.03 -0.04 0.97 0.61 1dj0B1 VAL 250 HG23 -0.03 -0.01 -0.08 -0.04 0.95 0.79 1dj0B1 ASP 251 H -0.13 0.49 0.27 -0.55 8.40 8.49 1dj0B1 ASP 251 HA 0.01 0.20 0.88 -0.75 4.63 4.97 1dj0B1 ASP 251 HB2 -0.05 -0.11 0.10 -0.04 2.71 2.61 1dj0B1 ASP 251 HB3 0.00 0.05 -0.06 -0.04 2.70 2.64 1dj0B1 TYR 252 H 0.17 0.28 0.19 -0.55 8.29 8.39 1dj0B1 TYR 252 HA 0.13 0.28 0.81 -0.75 4.56 5.03 1dj0B1 TYR 252 HB2 0.20 -0.02 -0.07 -0.04 3.06 3.14 1dj0B1 TYR 252 HB3 0.34 0.02 -0.03 -0.04 2.98 3.28 1dj0B1 TYR 252 HD2 0.11 0.06 -0.26 -0.04 7.15 7.02 1dj0B1 TYR 252 HE2 0.01 0.02 -0.12 -0.04 6.85 6.72 1dj0B1 PRO 253 HA 0.11 0.02 0.47 -0.51 4.44 4.54 1dj0B1 PRO 253 HB2 0.02 -0.09 0.03 -0.04 2.28 2.20 1dj0B1 PRO 253 HB3 0.06 0.02 0.12 -0.04 2.02 2.18 1dj0B1 PRO 253 HG2 0.33 0.04 0.09 -0.04 2.03 2.45 1dj0B1 PRO 253 HG3 0.16 0.08 0.10 -0.04 2.03 2.33 1dj0B1 PRO 253 HD2 0.64 0.06 0.18 -0.04 3.68 4.52 1dj0B1 PRO 253 HD3 0.28 0.40 0.25 -0.04 3.65 4.54 1dj0B1 ASP 254 H 0.05 0.15 0.21 -0.55 8.40 8.25 1dj0B1 ASP 254 HA 0.05 0.13 0.40 -0.75 4.63 4.46 1dj0B1 ASP 254 HB2 0.00 -0.03 0.15 -0.04 2.71 2.79 1dj0B1 ASP 254 HB3 0.00 0.04 0.11 -0.04 2.70 2.81 1dj0B1 ARG 255 H -0.08 0.04 -0.25 -0.55 8.46 7.62 1dj0B1 ARG 255 HA -0.09 0.07 0.24 -0.75 4.34 3.81 1dj0B1 ARG 255 HB2 -0.20 0.03 0.05 -0.04 1.90 1.74 1dj0B1 ARG 255 HB3 -0.14 -0.03 0.07 -0.04 1.80 1.66 1dj0B1 ARG 255 HG2 -0.39 -0.10 -0.08 -0.04 1.67 1.07 1dj0B1 ARG 255 HG3 -0.93 0.06 -0.23 -0.04 1.67 0.53 1dj0B1 ARG 255 HD2 -0.21 0.01 -0.03 -0.04 3.22 2.95 1dj0B1 ARG 255 HD3 -0.16 -0.02 -0.01 -0.04 3.22 2.99 1dj0B1 TYR 256 H 0.00 0.40 -0.46 -0.55 8.29 7.68 1dj0B1 TYR 256 HA -0.04 0.10 0.59 -0.75 4.56 4.45 1dj0B1 TYR 256 HB2 0.04 0.11 -0.04 -0.04 3.06 3.13 1dj0B1 TYR 256 HB3 -0.15 -0.01 -0.01 -0.04 2.98 2.76 1dj0B1 TYR 256 HD2 0.12 0.07 -0.02 -0.04 7.15 7.27 1dj0B1 TYR 256 HE2 0.16 -0.01 -0.06 -0.04 6.85 6.89 1dj0B1 ASP 257 H 0.03 0.42 -0.20 -0.55 8.40 8.10 1dj0B1 ASP 257 HA -0.03 0.01 0.30 -0.75 4.63 4.15 1dj0B1 ASP 257 HB2 -0.04 0.02 -0.14 -0.04 2.71 2.52 1dj0B1 ASP 257 HB3 -0.05 0.07 -0.02 -0.04 2.70 2.65 1dj0B1 LEU 258 H -0.04 0.01 -0.21 -0.55 8.37 7.59 1dj0B1 LEU 258 HA -0.41 0.16 0.49 -0.75 4.35 3.85 1dj0B1 LEU 258 HB2 -0.09 -0.02 -0.04 -0.04 1.64 1.45 1dj0B1 LEU 258 HB3 -0.55 0.06 -0.02 -0.04 1.64 1.09 1dj0B1 LEU 258 HG -0.10 -0.08 -0.20 -0.04 1.64 1.22 1dj0B1 LEU 258 HD13 -0.18 -0.02 -0.12 -0.04 0.93 0.57 1dj0B1 LEU 258 HD23 -0.33 0.02 -0.15 -0.04 0.89 0.39 1dj0B1 PRO 259 HA -0.35 0.02 0.41 -0.51 4.44 4.00 1dj0B1 PRO 259 HB2 -1.71 0.01 -0.09 -0.04 2.28 0.46 1dj0B1 PRO 259 HB3 -0.50 -0.00 0.03 -0.04 2.02 1.51 1dj0B1 PRO 259 HG2 -0.89 -0.02 -0.00 -0.04 2.03 1.08 1dj0B1 PRO 259 HG3 -0.47 0.06 0.07 -0.04 2.03 1.65 1dj0B1 PRO 259 HD2 -2.55 0.04 0.08 -0.04 3.68 1.21 1dj0B1 PRO 259 HD3 -0.75 0.21 0.20 -0.04 3.65 3.27 1dj0B1 LYS 260 H -0.15 0.08 0.00 -0.55 8.42 7.80 1dj0B1 LYS 260 HA 0.00 0.24 0.86 -0.75 4.32 4.67 1dj0B1 LYS 260 HB2 -0.03 -0.08 0.15 -0.04 1.87 1.88 1dj0B1 LYS 260 HB3 0.01 0.00 0.07 -0.04 1.79 1.84 1dj0B1 LYS 260 HG2 0.02 0.05 -0.12 -0.04 1.46 1.37 1dj0B1 LYS 260 HG3 -0.06 0.14 -0.28 -0.04 1.46 1.22 1dj0B1 LYS 260 HD2 -0.01 -0.05 -0.02 -0.04 1.69 1.57 1dj0B1 LYS 260 HD3 0.02 -0.04 -0.03 -0.04 1.68 1.59 1dj0B1 LYS 260 HE2 0.04 0.01 -0.03 -0.04 2.99 2.96 1dj0B1 LYS 260 HE3 -0.00 0.03 -0.04 -0.04 2.99 2.95 1dj0B1 PRO 261 HA 0.04 0.05 0.50 -0.51 4.44 4.51 1dj0B1 PRO 261 HB2 0.11 0.09 0.06 -0.04 2.28 2.50 1dj0B1 PRO 261 HB3 0.11 -0.05 0.06 -0.04 2.02 2.10 1dj0B1 PRO 261 HG2 0.23 0.15 -0.10 -0.04 2.03 2.26 1dj0B1 PRO 261 HG3 0.43 0.00 -0.07 -0.04 2.03 2.35 1dj0B1 PRO 261 HD2 0.21 0.19 -0.03 -0.04 3.68 4.01 1dj0B1 PRO 261 HD3 -0.05 -0.01 -0.31 -0.04 3.65 3.23 1dj0B1 PRO 262 HA 0.02 -0.04 0.37 -0.51 4.44 4.28 1dj0B1 PRO 262 HB2 0.01 0.05 -0.07 -0.04 2.28 2.23 1dj0B1 PRO 262 HB3 0.01 -0.01 0.03 -0.04 2.02 2.01 1dj0B1 PRO 262 HG2 0.03 0.03 0.04 -0.04 2.03 2.09 1dj0B1 PRO 262 HG3 0.02 0.01 0.07 -0.04 2.03 2.09 1dj0B1 PRO 262 HD2 0.05 0.11 0.15 -0.04 3.68 3.95 1dj0B1 PRO 262 HD3 0.03 0.09 0.19 -0.04 3.65 3.93 1dj0B1 MET 263 H 0.01 0.00 0.09 -0.55 8.47 8.02 1dj0B1 MET 263 HA 0.01 0.20 0.32 -0.75 4.52 4.30 1dj0B1 MET 263 HB2 -0.00 -0.10 -0.00 -0.04 2.15 2.01 1dj0B1 MET 263 HB3 -0.01 0.05 -0.20 -0.04 2.03 1.82 1dj0B1 MET 263 HG2 0.02 0.28 -0.09 -0.04 2.63 2.79 1dj0B1 MET 263 HG3 0.03 -0.01 -0.02 -0.04 2.56 2.52 1dj0B1 MET 263 HE3 0.02 -0.00 -0.03 -0.04 2.10 2.04 1dj0B1 GLY 264 H -0.04 -0.00 -0.23 -0.55 8.43 7.61 1dj0B1 GLY 264 HA2 -0.11 0.25 0.07 -0.51 4.01 3.71 1dj0B1 GLY 264 HA3 -0.13 -0.08 0.10 -0.51 4.01 3.40 1dj0B1 PRO 265 HA -0.24 0.13 0.34 -0.51 4.44 4.16 1dj0B1 PRO 265 HB2 -0.53 -0.02 -0.06 -0.04 2.28 1.62 1dj0B1 PRO 265 HB3 -0.70 0.04 0.07 -0.04 2.02 1.39 1dj0B1 PRO 265 HG2 -0.61 -0.05 -0.06 -0.04 2.03 1.27 1dj0B1 PRO 265 HG3 -1.68 0.09 0.00 -0.04 2.03 0.40 1dj0B1 PRO 265 HD2 -0.35 0.08 -0.32 -0.04 3.68 3.05 1dj0B1 PRO 265 HD3 -0.48 0.08 0.29 -0.04 3.65 3.50 1dj0B1 LEU 266 H -0.22 0.15 0.06 -0.55 8.37 7.82 1dj0B1 LEU 266 HA -0.29 0.06 0.31 -0.75 4.35 3.69 1dj0B1 LEU 266 HB2 -0.60 0.10 -0.22 -0.04 1.64 0.88 1dj0B1 LEU 266 HB3 -1.19 -0.03 0.13 -0.04 1.64 0.51 1dj0B1 LEU 266 HG -0.31 -0.05 -0.06 -0.04 1.64 1.19 1dj0B1 LEU 266 HD13 -0.34 0.01 -0.08 -0.04 0.93 0.48 1dj0B1 LEU 266 HD23 -0.27 0.01 0.01 -0.04 0.89 0.60 1dj0B1 PHE 267 H -0.94 0.08 0.15 -0.55 8.34 7.08 1dj0B1 PHE 267 HA -0.06 0.11 0.16 -0.75 4.62 4.08 1dj0B1 PHE 267 HB2 -0.09 0.01 0.01 -0.04 3.15 3.05 1dj0B1 PHE 267 HB3 -0.05 -0.00 0.12 -0.04 3.06 3.09 1dj0B1 PHE 267 HD2 -0.06 0.04 -0.04 -0.04 7.28 7.17 1dj0B1 PHE 267 HE2 -0.04 0.01 -0.02 -0.04 7.38 7.29 1dj0B1 PHE 267 HZ -0.04 -0.00 -0.01 -0.04 7.32 7.23 1dj0B1 LEU 268 H -0.15 0.32 -0.34 -0.55 8.37 7.64 1dj0B1 LEU 268 HA -0.07 -0.03 0.37 -0.75 4.35 3.86 1dj0B1 LEU 268 HB2 -0.14 -0.01 -0.14 -0.04 1.64 1.30 1dj0B1 LEU 268 HB3 -0.13 0.08 -0.18 -0.04 1.64 1.37 1dj0B1 LEU 268 HG -0.27 0.02 -0.08 -0.04 1.64 1.27 1dj0B1 LEU 268 HD13 -0.21 0.01 -0.26 -0.04 0.93 0.43 1dj0B1 LEU 268 HD23 -0.49 -0.02 -0.10 -0.04 0.89 0.24 1dj0B1 ALA 269 H 0.00 0.05 0.14 -0.55 8.40 8.05 1dj0B1 ALA 269 HA 0.01 0.08 0.32 -0.75 4.34 3.99 1dj0B1 ALA 269 HB3 0.03 0.01 0.04 -0.04 1.41 1.44 1dj0B1 ASP 270 H 0.01 0.09 0.06 -0.55 8.40 8.01 1dj0B1 ASP 270 HA 0.00 0.15 0.32 -0.75 4.63 4.35 1dj0B1 ASP 270 HB2 0.01 -0.00 0.08 -0.04 2.71 2.75 1dj0B1 ASP 270 HB3 0.01 0.05 0.04 -0.04 2.70 2.76