============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 50 rings ring int. center anis. iso. PHE 5 1.000 27.605 37.945 20.118 -99.200 -91.000 TYR 6 0.840 34.275 41.977 16.265 -99.200 -91.000 TRP 15 1.040 39.040 33.216 18.815 -99.200 -91.000 TRP6 15 1.020 39.422 33.702 21.097 -99.200 -91.000 TYR 21 0.840 34.300 42.010 25.530 -99.200 -91.000 TYR 32 0.840 43.817 26.698 28.102 -99.200 -91.000 PHE 39 1.000 40.016 49.785 25.029 -99.200 -91.000 PHE 56 1.000 28.442 22.813 26.512 -99.200 -91.000 HIS 61 0.900 35.971 16.481 27.155 -99.200 -91.000 TYR 66 0.840 26.473 23.275 36.081 -99.200 -91.000 HIS 74 0.900 30.373 30.890 45.476 -99.200 -91.000 HIS 77 0.900 39.624 37.339 48.358 -99.200 -91.000 PHE 87 1.000 31.656 36.770 24.438 -99.200 -91.000 PHE 96 1.000 25.550 26.933 25.442 -99.200 -91.000 TYR 100 0.840 33.636 33.032 22.253 -99.200 -91.000 HIS 104 0.900 39.467 42.949 36.319 -99.200 -91.000 HIS 123 0.900 59.962 42.722 46.819 -99.200 -91.000 PHE 126 1.000 51.429 42.844 48.682 -99.200 -91.000 TYR 129 0.840 47.702 39.269 53.947 -99.200 -91.000 TYR 137 0.840 35.917 34.383 48.323 -99.200 -91.000 HIS 139 0.900 41.506 25.882 51.352 -99.200 -91.000 HIS 145 0.900 44.192 25.760 42.066 -99.200 -91.000 PHE 166 1.000 39.634 28.645 41.730 -99.200 -91.000 HIS 171 0.900 47.967 18.961 34.803 -99.200 -91.000 TYR 179 0.840 64.074 17.912 37.014 -99.200 -91.000 TRP 184 1.040 59.329 18.950 40.154 -99.200 -91.000 TRP6 184 1.020 60.437 20.477 38.727 -99.200 -91.000 TYR 185 0.840 55.703 24.133 42.455 -99.200 -91.000 TRP 194 1.040 50.584 8.214 50.707 -99.200 -91.000 TRP6 194 1.020 51.829 9.630 52.110 -99.200 -91.000 HIS 196 0.900 38.018 11.063 48.638 -99.200 -91.000 TYR 197 0.840 41.616 15.605 46.971 -99.200 -91.000 TRP 204 1.040 53.289 19.485 50.167 -99.200 -91.000 TRP6 204 1.020 54.423 18.474 51.975 -99.200 -91.000 PHE 220 1.000 59.502 18.907 49.328 -99.200 -91.000 HIS 225 0.900 54.294 9.906 40.056 -99.200 -91.000 TYR 255 0.840 57.554 2.772 48.343 -99.200 -91.000 PHE 267 1.000 61.290 22.327 57.840 -99.200 -91.000 PHE 271 1.000 63.600 26.080 53.801 -99.200 -91.000 HIS 302 0.900 53.763 32.259 61.621 -99.200 -91.000 TYR 304 0.840 57.055 35.395 56.638 -99.200 -91.000 PHE 305 1.000 51.967 35.512 55.901 -99.200 -91.000 TYR 308 0.840 52.628 42.893 53.743 -99.200 -91.000 HIS 309 0.900 45.767 38.876 60.674 -99.200 -91.000 TYR 320 0.840 30.659 26.111 44.403 -99.200 -91.000 PHE 324 1.000 28.560 21.051 40.111 -99.200 -91.000 TRP 334 1.040 26.355 16.827 33.318 -99.200 -91.000 TRP6 334 1.020 26.279 17.668 35.530 -99.200 -91.000 TYR 339 0.840 21.102 29.101 26.332 -99.200 -91.000 PHE 345 1.000 28.687 37.468 34.198 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oukA1 GLU 4 HA 0.02 -0.02 0.10 -0.75 4.29 3.64 1oukA1 GLU 4 HB2 0.01 -0.01 0.13 -0.04 2.09 2.18 1oukA1 GLU 4 HB3 0.01 -0.04 0.05 -0.04 1.99 1.96 1oukA1 GLU 4 HG2 0.01 -0.02 0.02 -0.04 2.34 2.30 1oukA1 GLU 4 HG3 0.01 -0.02 0.02 -0.04 2.34 2.31 1oukA1 ARG 5 H 0.06 0.09 0.11 -0.55 8.46 8.17 1oukA1 ARG 5 HA 0.08 0.09 0.60 -0.75 4.34 4.36 1oukA1 ARG 5 HB2 0.20 0.04 0.12 -0.04 1.90 2.22 1oukA1 ARG 5 HB3 0.10 -0.04 0.14 -0.04 1.80 1.96 1oukA1 ARG 5 HG2 0.10 -0.09 0.10 -0.04 1.67 1.74 1oukA1 ARG 5 HG3 0.21 0.19 -0.14 -0.04 1.67 1.89 1oukA1 ARG 5 HD2 0.10 0.01 0.06 -0.04 3.22 3.34 1oukA1 ARG 5 HD3 0.07 -0.11 0.03 -0.04 3.22 3.17 1oukA1 PRO 6 HA -0.05 0.02 0.34 -0.51 4.44 4.24 1oukA1 PRO 6 HB2 -0.45 -0.02 -0.08 -0.04 2.28 1.70 1oukA1 PRO 6 HB3 -0.22 -0.07 0.11 -0.04 2.02 1.81 1oukA1 PRO 6 HG2 -0.18 -0.00 0.06 -0.04 2.03 1.87 1oukA1 PRO 6 HG3 -0.09 0.08 0.10 -0.04 2.03 2.08 1oukA1 PRO 6 HD2 0.06 0.07 0.14 -0.04 3.68 3.92 1oukA1 PRO 6 HD3 0.04 0.19 0.29 -0.04 3.65 4.13 1oukA1 THR 7 H -0.06 0.05 0.17 -0.55 8.28 7.90 1oukA1 THR 7 HA 0.17 0.17 0.72 -0.75 4.39 4.70 1oukA1 THR 7 HB 0.07 0.04 0.11 -0.04 4.32 4.50 1oukA1 THR 7 HG23 0.02 0.01 0.04 -0.04 1.22 1.24 1oukA1 PHE 8 H 0.39 0.12 0.11 -0.55 8.34 8.41 1oukA1 PHE 8 HA 0.08 0.19 0.74 -0.75 4.62 4.88 1oukA1 PHE 8 HB2 0.04 -0.03 -0.06 -0.04 3.15 3.06 1oukA1 PHE 8 HB3 0.01 -0.05 -0.16 -0.04 3.06 2.82 1oukA1 PHE 8 HD2 -0.03 0.01 -0.40 -0.04 7.28 6.82 1oukA1 PHE 8 HE2 0.01 0.03 -0.19 -0.04 7.38 7.19 1oukA1 PHE 8 HZ 0.05 0.03 -0.14 -0.04 7.32 7.22 1oukA1 TYR 9 H 0.19 0.48 0.17 -0.55 8.29 8.57 1oukA1 TYR 9 HA 0.10 0.02 0.55 -0.75 4.56 4.47 1oukA1 TYR 9 HB2 0.05 -0.01 0.09 -0.04 3.06 3.15 1oukA1 TYR 9 HB3 0.04 0.05 -0.16 -0.04 2.98 2.87 1oukA1 TYR 9 HD2 0.02 0.00 -0.15 -0.04 7.15 6.98 1oukA1 TYR 9 HE2 0.01 0.08 -0.19 -0.04 6.85 6.71 1oukA1 ARG 10 H 0.15 0.06 0.13 -0.55 8.46 8.24 1oukA1 ARG 10 HA 0.02 0.41 0.96 -0.75 4.34 4.98 1oukA1 ARG 10 HB2 0.08 -0.04 -0.02 -0.04 1.90 1.89 1oukA1 ARG 10 HB3 0.09 -0.02 -0.01 -0.04 1.80 1.82 1oukA1 ARG 10 HG2 0.08 0.02 -0.13 -0.04 1.67 1.60 1oukA1 ARG 10 HG3 0.10 -0.06 -0.01 -0.04 1.67 1.66 1oukA1 ARG 10 HD2 0.05 0.01 -0.06 -0.04 3.22 3.18 1oukA1 ARG 10 HD3 0.06 -0.01 -0.04 -0.04 3.22 3.19 1oukA1 GLN 11 H 0.11 0.21 0.07 -0.55 8.47 8.31 1oukA1 GLN 11 HA 0.08 -0.08 0.36 -0.75 4.36 3.96 1oukA1 GLN 11 HB2 0.07 -0.05 0.15 -0.04 2.15 2.28 1oukA1 GLN 11 HB3 0.09 0.38 0.04 -0.04 2.02 2.49 1oukA1 GLN 11 HG2 0.00 0.01 -0.18 -0.04 2.40 2.20 1oukA1 GLN 11 HG3 -0.00 0.03 -0.33 -0.04 2.39 2.04 1oukA1 GLN 11 HE21 0.07 -0.06 -0.00 -0.04 6.97 6.93 1oukA1 GLN 11 HE22 0.04 0.02 -0.01 -0.04 7.69 7.69 1oukA1 GLU 12 H 0.06 0.09 0.14 -0.55 8.60 8.35 1oukA1 GLU 12 HA 0.12 0.17 0.54 -0.75 4.29 4.37 1oukA1 GLU 12 HB2 0.03 0.00 0.11 -0.04 2.09 2.19 1oukA1 GLU 12 HB3 0.05 -0.02 -0.01 -0.04 1.99 1.97 1oukA1 GLU 12 HG2 0.06 0.01 -0.03 -0.04 2.34 2.34 1oukA1 GLU 12 HG3 0.06 -0.06 0.06 -0.04 2.34 2.36 1oukA1 LEU 13 H 0.15 0.53 0.37 -0.55 8.37 8.87 1oukA1 LEU 13 HA -0.09 0.05 0.53 -0.75 4.35 4.09 1oukA1 LEU 13 HB2 -0.53 0.05 -0.23 -0.04 1.64 0.89 1oukA1 LEU 13 HB3 -0.83 -0.02 -0.16 -0.04 1.64 0.60 1oukA1 LEU 13 HG -0.22 0.22 -0.02 -0.04 1.64 1.58 1oukA1 LEU 13 HD13 -0.69 0.01 -0.23 -0.04 0.93 -0.02 1oukA1 LEU 13 HD23 -0.24 -0.01 0.06 -0.04 0.89 0.66 1oukA1 ASN 14 H -0.05 0.18 0.14 -0.55 8.53 8.25 1oukA1 ASN 14 HA 0.05 0.03 0.37 -0.75 4.76 4.46 1oukA1 ASN 14 HB2 0.51 0.05 -0.18 -0.04 2.88 3.22 1oukA1 ASN 14 HB3 0.20 0.02 0.19 -0.04 2.79 3.15 1oukA1 ASN 14 HD21 -0.02 0.13 -0.02 -0.04 7.03 7.08 1oukA1 ASN 14 HD22 0.19 0.01 -0.23 -0.04 7.74 7.66 1oukA1 LYS 15 H 0.06 0.01 -0.24 -0.55 8.42 7.70 1oukA1 LYS 15 HA 0.05 -0.04 0.25 -0.75 4.32 3.83 1oukA1 LYS 15 HB2 0.03 0.12 -0.16 -0.04 1.87 1.83 1oukA1 LYS 15 HB3 0.02 -0.01 0.19 -0.04 1.79 1.95 1oukA1 LYS 15 HG2 0.02 0.00 0.02 -0.04 1.46 1.46 1oukA1 LYS 15 HG3 0.02 -0.08 -0.07 -0.04 1.46 1.29 1oukA1 LYS 15 HD2 0.00 0.01 -0.00 -0.04 1.69 1.65 1oukA1 LYS 15 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.61 1oukA1 LYS 15 HE2 0.01 -0.04 -0.11 -0.04 2.99 2.81 1oukA1 LYS 15 HE3 -0.01 0.05 -0.07 -0.04 2.99 2.92 1oukA1 THR 16 H 0.21 0.66 -0.07 -0.55 8.28 8.52 1oukA1 THR 16 HA 0.06 0.07 0.64 -0.75 4.39 4.41 1oukA1 THR 16 HB -0.05 -0.07 -0.09 -0.04 4.32 4.07 1oukA1 THR 16 HG23 -0.05 0.02 0.07 -0.04 1.22 1.22 1oukA1 ILE 17 H 0.06 0.16 0.06 -0.55 8.25 7.98 1oukA1 ILE 17 HA 0.20 0.17 0.70 -0.75 4.18 4.49 1oukA1 ILE 17 HB 0.06 0.01 0.16 -0.04 1.89 2.07 1oukA1 ILE 17 HG12 0.05 -0.01 -0.03 -0.04 1.49 1.46 1oukA1 ILE 17 HG13 0.05 0.02 -0.04 -0.04 1.21 1.20 1oukA1 ILE 17 HG23 0.09 -0.01 -0.17 -0.04 0.93 0.80 1oukA1 ILE 17 HD13 0.08 0.01 -0.27 -0.04 0.88 0.66 1oukA1 TRP 18 H 0.61 0.48 0.13 -0.55 7.97 8.64 1oukA1 TRP 18 HA 0.23 0.00 0.40 -0.75 4.62 4.50 1oukA1 TRP 18 HB2 0.03 0.12 0.06 -0.04 3.23 3.40 1oukA1 TRP 18 HB3 0.09 -0.01 -0.14 -0.04 3.23 3.14 1oukA1 TRP 18 HD1 0.04 0.15 -0.15 -0.04 7.22 7.22 1oukA1 TRP 18 HE1 0.01 0.10 -0.29 -0.04 10.20 9.98 1oukA1 TRP 18 HE3 0.20 -0.00 -0.20 -0.04 7.59 7.55 1oukA1 TRP 18 HZ2 -0.00 -0.06 -0.21 -0.04 7.44 7.13 1oukA1 TRP 18 HZ3 0.12 -0.02 -0.22 -0.04 7.13 6.98 1oukA1 TRP 18 HH2 0.04 0.20 -0.03 -0.04 7.19 7.35 1oukA1 GLU 19 H 0.26 0.19 0.07 -0.55 8.60 8.57 1oukA1 GLU 19 HA 0.05 0.29 0.73 -0.75 4.29 4.61 1oukA1 GLU 19 HB2 0.09 -0.01 -0.11 -0.04 2.09 2.02 1oukA1 GLU 19 HB3 0.13 -0.03 0.13 -0.04 1.99 2.18 1oukA1 GLU 19 HG2 -0.04 -0.04 -0.08 -0.04 2.34 2.14 1oukA1 GLU 19 HG3 0.19 0.02 -0.25 -0.04 2.34 2.26 1oukA1 VAL 20 H -0.17 0.48 0.09 -0.55 8.24 8.09 1oukA1 VAL 20 HA 0.01 0.19 0.84 -0.75 4.13 4.42 1oukA1 VAL 20 HB -0.04 0.02 -0.02 -0.04 2.12 2.05 1oukA1 VAL 20 HG13 0.15 -0.03 -0.35 -0.04 0.97 0.70 1oukA1 VAL 20 HG23 -0.11 0.05 -0.22 -0.04 0.95 0.63 1oukA1 PRO 21 HA -0.72 0.22 0.40 -0.51 4.44 3.83 1oukA1 PRO 21 HB2 -0.49 -0.12 -0.01 -0.04 2.28 1.62 1oukA1 PRO 21 HB3 -0.63 0.06 0.01 -0.04 2.02 1.42 1oukA1 PRO 21 HG2 -0.86 0.05 -0.03 -0.04 2.03 1.15 1oukA1 PRO 21 HG3 -1.54 0.12 -0.08 -0.04 2.03 0.48 1oukA1 PRO 21 HD2 -0.69 0.06 0.08 -0.04 3.68 3.08 1oukA1 PRO 21 HD3 -1.73 0.13 0.09 -0.04 3.65 2.10 1oukA1 GLU 22 H -0.13 0.55 0.26 -0.55 8.60 8.73 1oukA1 GLU 22 HA 0.05 0.14 0.25 -0.75 4.29 3.98 1oukA1 GLU 22 HB2 -0.15 -0.03 -0.07 -0.04 2.09 1.80 1oukA1 GLU 22 HB3 -0.21 0.01 0.04 -0.04 1.99 1.79 1oukA1 GLU 22 HG2 -0.07 0.39 0.15 -0.04 2.34 2.77 1oukA1 GLU 22 HG3 -0.13 -0.11 0.10 -0.04 2.34 2.16 1oukA1 ARG 23 H -0.27 0.03 -0.35 -0.55 8.46 7.32 1oukA1 ARG 23 HA -0.23 0.01 0.32 -0.75 4.34 3.69 1oukA1 ARG 23 HB2 -0.50 -0.21 0.01 -0.04 1.90 1.16 1oukA1 ARG 23 HB3 -0.32 0.03 0.06 -0.04 1.80 1.53 1oukA1 ARG 23 HG2 -0.52 -0.03 -0.06 -0.04 1.67 1.01 1oukA1 ARG 23 HG3 -1.45 0.03 -0.10 -0.04 1.67 0.11 1oukA1 ARG 23 HD2 -0.33 0.03 -0.02 -0.04 3.22 2.87 1oukA1 ARG 23 HD3 -0.43 0.06 -0.05 -0.04 3.22 2.75 1oukA1 TYR 24 H -0.25 0.33 -0.31 -0.55 8.29 7.51 1oukA1 TYR 24 HA -0.04 0.16 0.61 -0.75 4.56 4.54 1oukA1 TYR 24 HB2 0.03 0.07 -0.03 -0.04 3.06 3.08 1oukA1 TYR 24 HB3 0.06 -0.04 -0.19 -0.04 2.98 2.77 1oukA1 TYR 24 HD2 -0.14 0.04 -0.20 -0.04 7.15 6.81 1oukA1 TYR 24 HE2 -0.14 0.01 -0.16 -0.04 6.85 6.52 1oukA1 GLN 25 H 0.16 0.62 0.39 -0.55 8.47 9.09 1oukA1 GLN 25 HA 0.20 0.15 0.86 -0.75 4.36 4.81 1oukA1 GLN 25 HB2 0.19 0.03 0.11 -0.04 2.15 2.43 1oukA1 GLN 25 HB3 0.11 -0.08 0.05 -0.04 2.02 2.06 1oukA1 GLN 25 HG2 0.00 0.25 -0.47 -0.04 2.40 2.14 1oukA1 GLN 25 HG3 0.02 -0.07 -0.05 -0.04 2.39 2.25 1oukA1 GLN 25 HE21 -0.46 -0.10 -0.01 -0.04 6.97 6.36 1oukA1 GLN 25 HE22 -0.22 0.31 -0.02 -0.04 7.69 7.72 1oukA1 ASN 26 H 0.12 0.16 0.14 -0.55 8.53 8.40 1oukA1 ASN 26 HA 0.06 0.04 0.31 -0.75 4.76 4.41 1oukA1 ASN 26 HB2 0.13 0.18 0.03 -0.04 2.88 3.18 1oukA1 ASN 26 HB3 0.05 0.01 0.19 -0.04 2.79 2.99 1oukA1 ASN 26 HD21 -0.02 -0.01 -0.04 -0.04 7.03 6.92 1oukA1 ASN 26 HD22 -0.00 0.01 -0.04 -0.04 7.74 7.67 1oukA1 LEU 27 H 0.07 0.02 -0.12 -0.55 8.37 7.80 1oukA1 LEU 27 HA -0.03 0.24 0.39 -0.75 4.35 4.19 1oukA1 LEU 27 HB2 -0.07 -0.03 0.03 -0.04 1.64 1.53 1oukA1 LEU 27 HB3 -0.28 -0.01 -0.17 -0.04 1.64 1.14 1oukA1 LEU 27 HG 0.09 -0.00 -0.23 -0.04 1.64 1.45 1oukA1 LEU 27 HD13 -0.02 -0.00 -0.18 -0.04 0.93 0.68 1oukA1 LEU 27 HD23 -0.01 0.01 -0.27 -0.04 0.89 0.58 1oukA1 SER 28 H -0.09 0.60 0.38 -0.55 8.46 8.81 1oukA1 SER 28 HA -0.11 0.15 0.89 -0.75 4.49 4.67 1oukA1 SER 28 HB2 -0.03 0.09 -0.10 -0.04 3.95 3.87 1oukA1 SER 28 HB3 -0.03 -0.06 0.08 -0.04 3.93 3.87 1oukA1 PRO 29 HA -0.12 0.17 0.79 -0.51 4.44 4.77 1oukA1 PRO 29 HB2 -0.04 0.02 0.14 -0.04 2.28 2.36 1oukA1 PRO 29 HB3 -0.14 -0.06 0.18 -0.04 2.02 1.96 1oukA1 PRO 29 HG2 -0.05 0.05 0.20 -0.04 2.03 2.20 1oukA1 PRO 29 HG3 -0.07 -0.03 0.16 -0.04 2.03 2.05 1oukA1 PRO 29 HD2 -0.08 0.13 0.28 -0.04 3.68 3.97 1oukA1 PRO 29 HD3 -0.15 0.14 0.21 -0.04 3.65 3.80 1oukA1 VAL 30 H 0.00 0.52 0.30 -0.55 8.24 8.51 1oukA1 VAL 30 HA 0.01 0.19 0.84 -0.75 4.13 4.41 1oukA1 VAL 30 HB 0.02 -0.01 0.20 -0.04 2.12 2.30 1oukA1 VAL 30 HG13 0.00 0.02 -0.12 -0.04 0.97 0.82 1oukA1 VAL 30 HG23 0.03 -0.02 -0.18 -0.04 0.95 0.74 1oukA1 GLY 31 H 0.03 0.21 0.17 -0.55 8.43 8.29 1oukA1 GLY 31 HA2 0.06 0.07 0.37 -0.51 4.01 3.99 1oukA1 GLY 31 HA3 0.10 0.09 0.58 -0.51 4.01 4.28 1oukA1 SER 32 H 0.10 0.28 0.23 -0.55 8.46 8.52 1oukA1 SER 32 HA -0.11 0.18 0.60 -0.75 4.49 4.41 1oukA1 SER 32 HB2 -0.00 -0.08 -0.26 -0.04 3.95 3.56 1oukA1 SER 32 HB3 -0.06 0.03 -0.03 -0.04 3.93 3.83 1oukA1 GLY 33 H -0.41 0.45 0.19 -0.55 8.43 8.12 1oukA1 GLY 33 HA2 -0.07 0.11 0.45 -0.51 4.01 3.99 1oukA1 GLY 33 HA3 -0.07 -0.03 0.42 -0.51 4.01 3.82 1oukA1 ALA 34 H -0.03 0.11 0.18 -0.55 8.40 8.11 1oukA1 ALA 34 HA -0.12 0.19 0.68 -0.75 4.34 4.34 1oukA1 ALA 34 HB3 -0.02 0.01 0.09 -0.04 1.41 1.44 1oukA1 TYR 35 H 0.10 -0.01 0.07 -0.55 8.29 7.90 1oukA1 TYR 35 HA -0.06 0.08 0.38 -0.75 4.56 4.21 1oukA1 TYR 35 HB2 -0.07 0.06 -0.03 -0.04 3.06 2.99 1oukA1 TYR 35 HB3 -0.06 -0.04 0.09 -0.04 2.98 2.93 1oukA1 TYR 35 HD2 -0.05 -0.03 -0.23 -0.04 7.15 6.80 1oukA1 TYR 35 HE2 -0.00 -0.00 -0.29 -0.04 6.85 6.51 1oukA1 GLY 36 H -1.22 0.05 -0.41 -0.55 8.43 6.31 1oukA1 GLY 36 HA2 -0.27 0.08 0.22 -0.51 4.01 3.53 1oukA1 GLY 36 HA3 -0.18 0.32 0.68 -0.51 4.01 4.32 1oukA1 SER 37 H -0.08 0.41 0.21 -0.55 8.46 8.46 1oukA1 SER 37 HA 0.02 0.08 0.90 -0.75 4.49 4.73 1oukA1 SER 37 HB2 0.38 0.04 -0.02 -0.04 3.95 4.31 1oukA1 SER 37 HB3 0.09 0.02 0.10 -0.04 3.93 4.10 1oukA1 VAL 38 H 0.20 0.12 -0.05 -0.55 8.24 7.96 1oukA1 VAL 38 HA 0.33 0.36 0.92 -0.75 4.13 4.98 1oukA1 VAL 38 HB 0.15 -0.05 -0.13 -0.04 2.12 2.04 1oukA1 VAL 38 HG13 0.10 0.00 -0.26 -0.04 0.97 0.77 1oukA1 VAL 38 HG23 0.21 -0.01 -0.23 -0.04 0.95 0.88 1oukA1 CYS 39 H 0.21 0.65 0.37 -0.55 8.50 9.18 1oukA1 CYS 39 HA -0.10 0.09 0.96 -0.75 4.58 4.78 1oukA1 CYS 39 HB2 -0.34 0.01 -0.02 -0.04 2.97 2.58 1oukA1 CYS 39 HB3 -0.25 0.09 -0.16 -0.04 2.97 2.61 1oukA1 ALA 40 H -0.04 0.60 0.36 -0.55 8.40 8.77 1oukA1 ALA 40 HA 0.04 0.29 1.02 -0.75 4.34 4.94 1oukA1 ALA 40 HB3 0.03 -0.02 0.11 -0.04 1.41 1.49 1oukA1 ALA 41 H 0.07 0.57 0.38 -0.55 8.40 8.88 1oukA1 ALA 41 HA 0.10 0.27 0.47 -0.75 4.34 4.43 1oukA1 ALA 41 HB3 0.10 -0.01 -0.30 -0.04 1.41 1.16 1oukA1 PHE 42 H 0.24 0.83 0.27 -0.55 8.34 9.12 1oukA1 PHE 42 HA 0.07 0.19 1.05 -0.75 4.62 5.18 1oukA1 PHE 42 HB2 0.04 0.01 -0.06 -0.04 3.15 3.10 1oukA1 PHE 42 HB3 0.04 -0.02 0.08 -0.04 3.06 3.12 1oukA1 PHE 42 HD2 0.02 -0.02 -0.16 -0.04 7.28 7.09 1oukA1 PHE 42 HE2 0.01 0.12 -0.21 -0.04 7.38 7.26 1oukA1 PHE 42 HZ 0.00 0.02 -0.08 -0.04 7.32 7.22 1oukA1 ASP 43 H -0.29 0.66 0.10 -0.55 8.40 8.33 1oukA1 ASP 43 HA -0.22 0.15 0.60 -0.75 4.63 4.39 1oukA1 ASP 43 HB2 0.20 0.04 -0.09 -0.04 2.71 2.82 1oukA1 ASP 43 HB3 -0.11 0.14 0.15 -0.04 2.70 2.84 1oukA1 THR 44 H -0.38 0.69 0.19 -0.55 8.28 8.23 1oukA1 THR 44 HA -0.51 0.05 0.32 -0.75 4.39 3.50 1oukA1 THR 44 HB -0.06 -0.01 0.05 -0.04 4.32 4.25 1oukA1 THR 44 HG23 -0.01 0.08 0.06 -0.04 1.22 1.31 1oukA1 LYS 45 H -0.28 0.05 -0.22 -0.55 8.42 7.41 1oukA1 LYS 45 HA -0.12 0.10 0.42 -0.75 4.32 3.97 1oukA1 LYS 45 HB2 -0.19 -0.03 0.06 -0.04 1.87 1.68 1oukA1 LYS 45 HB3 -0.19 -0.06 0.03 -0.04 1.79 1.52 1oukA1 LYS 45 HG2 -0.09 0.02 -0.08 -0.04 1.46 1.27 1oukA1 LYS 45 HG3 -0.08 0.05 -0.14 -0.04 1.46 1.25 1oukA1 LYS 45 HD2 -0.08 -0.01 0.02 -0.04 1.69 1.58 1oukA1 LYS 45 HD3 -0.11 -0.02 -0.00 -0.04 1.68 1.51 1oukA1 LYS 45 HE2 -0.05 0.03 -0.02 -0.04 2.99 2.91 1oukA1 LYS 45 HE3 -0.04 0.01 -0.02 -0.04 2.99 2.90 1oukA1 THR 46 H -0.17 0.06 -0.23 -0.55 8.28 7.38 1oukA1 THR 46 HA -0.05 0.28 0.87 -0.75 4.39 4.74 1oukA1 THR 46 HB -0.02 0.03 0.08 -0.04 4.32 4.38 1oukA1 THR 46 HG23 -0.04 0.00 -0.10 -0.04 1.22 1.04 1oukA1 GLY 47 H -0.23 0.44 -0.05 -0.55 8.43 8.04 1oukA1 GLY 47 HA2 0.05 -0.01 0.25 -0.51 4.01 3.79 1oukA1 GLY 47 HA3 0.07 0.08 0.43 -0.51 4.01 4.09 1oukA1 LEU 48 H -0.08 -0.01 -0.41 -0.55 8.37 7.33 1oukA1 LEU 48 HA 0.12 0.15 0.72 -0.75 4.35 4.59 1oukA1 LEU 48 HB2 -0.02 -0.09 -0.03 -0.04 1.64 1.46 1oukA1 LEU 48 HB3 0.04 0.12 -0.07 -0.04 1.64 1.69 1oukA1 LEU 48 HG 0.05 0.12 -0.13 -0.04 1.64 1.64 1oukA1 LEU 48 HD13 -0.02 -0.01 -0.04 -0.04 0.93 0.82 1oukA1 LEU 48 HD23 0.17 -0.01 0.02 -0.04 0.89 1.03 1oukA1 ARG 49 H 0.15 0.12 0.21 -0.55 8.46 8.38 1oukA1 ARG 49 HA 0.23 0.18 0.71 -0.75 4.34 4.71 1oukA1 ARG 49 HB2 0.11 -0.06 0.13 -0.04 1.90 2.04 1oukA1 ARG 49 HB3 0.12 0.05 0.10 -0.04 1.80 2.02 1oukA1 ARG 49 HG2 0.14 -0.01 0.11 -0.04 1.67 1.87 1oukA1 ARG 49 HG3 0.09 -0.01 0.04 -0.04 1.67 1.75 1oukA1 ARG 49 HD2 0.36 -0.01 -0.09 -0.04 3.22 3.44 1oukA1 ARG 49 HD3 0.07 -0.01 -0.02 -0.04 3.22 3.22 1oukA1 VAL 50 H 0.11 0.59 0.35 -0.55 8.24 8.75 1oukA1 VAL 50 HA 0.06 0.12 0.79 -0.75 4.13 4.35 1oukA1 VAL 50 HB -0.00 0.13 -0.04 -0.04 2.12 2.16 1oukA1 VAL 50 HG13 0.03 -0.00 -0.47 -0.04 0.97 0.49 1oukA1 VAL 50 HG23 0.05 -0.01 -0.31 -0.04 0.95 0.63 1oukA1 ALA 51 H 0.04 0.77 0.20 -0.55 8.40 8.85 1oukA1 ALA 51 HA 0.05 0.21 0.96 -0.75 4.34 4.81 1oukA1 ALA 51 HB3 0.05 -0.03 0.03 -0.04 1.41 1.43 1oukA1 VAL 52 H 0.11 0.87 0.37 -0.55 8.24 9.04 1oukA1 VAL 52 HA 0.07 0.34 1.07 -0.75 4.13 4.86 1oukA1 VAL 52 HB 0.33 -0.04 0.03 -0.04 2.12 2.40 1oukA1 VAL 52 HG13 0.35 -0.01 -0.29 -0.04 0.97 0.97 1oukA1 VAL 52 HG23 -0.05 0.00 -0.35 -0.04 0.95 0.51 1oukA1 LYS 53 H 0.05 0.72 0.31 -0.55 8.42 8.95 1oukA1 LYS 53 HA 0.19 0.24 0.96 -0.75 4.32 4.95 1oukA1 LYS 53 HB2 0.07 -0.03 -0.12 -0.04 1.87 1.75 1oukA1 LYS 53 HB3 -0.00 0.01 0.07 -0.04 1.79 1.82 1oukA1 LYS 53 HG2 0.03 0.01 -0.46 -0.04 1.46 1.01 1oukA1 LYS 53 HG3 0.19 0.01 -0.35 -0.04 1.46 1.26 1oukA1 LYS 53 HD2 0.16 -0.07 -0.30 -0.04 1.69 1.44 1oukA1 LYS 53 HD3 -0.00 -0.01 -0.20 -0.04 1.68 1.43 1oukA1 LYS 53 HE2 -0.04 0.03 -0.14 -0.04 2.99 2.80 1oukA1 LYS 53 HE3 0.01 0.03 -0.21 -0.04 2.99 2.78 1oukA1 LYS 54 H -0.16 0.55 0.23 -0.55 8.42 8.49 1oukA1 LYS 54 HA -0.74 0.22 1.00 -0.75 4.32 4.04 1oukA1 LYS 54 HB2 -1.59 -0.03 -0.02 -0.04 1.87 0.20 1oukA1 LYS 54 HB3 -1.04 -0.02 0.16 -0.04 1.79 0.84 1oukA1 LYS 54 HG2 -0.75 0.15 -0.22 -0.04 1.46 0.60 1oukA1 LYS 54 HG3 -1.52 -0.03 -0.01 -0.04 1.46 -0.15 1oukA1 LYS 54 HD2 -1.53 -0.04 -0.13 -0.04 1.69 -0.05 1oukA1 LYS 54 HD3 -0.88 -0.01 -0.09 -0.04 1.68 0.66 1oukA1 LYS 54 HE2 -0.37 -0.08 -0.13 -0.04 2.99 2.37 1oukA1 LYS 54 HE3 -0.43 0.05 -0.05 -0.04 2.99 2.51 1oukA1 LEU 55 H -0.43 0.55 0.31 -0.55 8.37 8.26 1oukA1 LEU 55 HA -0.17 0.16 0.63 -0.75 4.35 4.21 1oukA1 LEU 55 HB2 -0.29 -0.07 0.14 -0.04 1.64 1.38 1oukA1 LEU 55 HB3 -0.22 0.06 -0.03 -0.04 1.64 1.41 1oukA1 LEU 55 HG -0.18 0.06 -0.05 -0.04 1.64 1.43 1oukA1 LEU 55 HD13 -0.14 -0.01 -0.03 -0.04 0.93 0.71 1oukA1 LEU 55 HD23 -0.06 -0.01 -0.12 -0.04 0.89 0.66 1oukA1 SER 56 H -0.17 0.56 0.33 -0.55 8.46 8.64 1oukA1 SER 56 HA -0.22 0.06 0.77 -0.75 4.49 4.35 1oukA1 SER 56 HB2 -0.18 -0.04 0.04 -0.04 3.95 3.74 1oukA1 SER 56 HB3 -0.16 0.19 0.01 -0.04 3.93 3.93 1oukA1 ARG 57 H -0.19 0.13 0.16 -0.55 8.46 8.01 1oukA1 ARG 57 HA -0.20 -0.00 0.36 -0.75 4.34 3.74 1oukA1 ARG 57 HB2 -0.24 0.19 0.06 -0.04 1.90 1.87 1oukA1 ARG 57 HB3 -0.33 -0.14 0.15 -0.04 1.80 1.44 1oukA1 ARG 57 HG2 -0.15 -0.02 -0.18 -0.04 1.67 1.27 1oukA1 ARG 57 HG3 -0.18 0.01 -0.05 -0.04 1.67 1.41 1oukA1 ARG 57 HD2 -0.16 -0.02 0.08 -0.04 3.22 3.07 1oukA1 ARG 57 HD3 -0.13 0.04 0.05 -0.04 3.22 3.14 1oukA1 PRO 58 HA -0.39 0.15 0.38 -0.51 4.44 4.07 1oukA1 PRO 58 HB2 -1.60 0.03 -0.11 -0.04 2.28 0.56 1oukA1 PRO 58 HB3 -0.75 0.02 -0.04 -0.04 2.02 1.22 1oukA1 PRO 58 HG2 -0.41 0.24 0.09 -0.04 2.03 1.91 1oukA1 PRO 58 HG3 -0.37 0.09 -0.21 -0.04 2.03 1.50 1oukA1 PRO 58 HD2 -0.29 0.07 0.15 -0.04 3.68 3.56 1oukA1 PRO 58 HD3 -0.26 -0.01 0.09 -0.04 3.65 3.43 1oukA1 PHE 59 H -0.24 0.16 -0.19 -0.55 8.34 7.52 1oukA1 PHE 59 HA 0.02 0.13 0.74 -0.75 4.62 4.75 1oukA1 PHE 59 HB2 -0.09 0.06 0.06 -0.04 3.15 3.14 1oukA1 PHE 59 HB3 0.00 -0.04 0.11 -0.04 3.06 3.09 1oukA1 PHE 59 HD2 -0.11 0.01 -0.05 -0.04 7.28 7.08 1oukA1 PHE 59 HE2 -0.42 0.03 -0.20 -0.04 7.38 6.74 1oukA1 PHE 59 HZ 0.14 0.02 -0.17 -0.04 7.32 7.27 1oukA1 GLN 60 H -0.10 0.26 -0.26 -0.55 8.47 7.82 1oukA1 GLN 60 HA -0.03 0.15 0.53 -0.75 4.36 4.25 1oukA1 GLN 60 HB2 -0.15 0.03 0.09 -0.04 2.15 2.08 1oukA1 GLN 60 HB3 -0.22 -0.03 0.07 -0.04 2.02 1.80 1oukA1 GLN 60 HG2 -0.87 0.14 0.04 -0.04 2.40 1.66 1oukA1 GLN 60 HG3 -0.27 -0.04 -0.27 -0.04 2.39 1.77 1oukA1 GLN 60 HE21 -0.16 0.01 -0.00 -0.04 6.97 6.78 1oukA1 GLN 60 HE22 -0.17 0.00 0.02 -0.04 7.69 7.50 1oukA1 SER 61 H 0.10 0.09 -0.01 -0.55 8.46 8.09 1oukA1 SER 61 HA 0.07 0.28 0.75 -0.75 4.49 4.84 1oukA1 SER 61 HB2 0.11 0.03 0.18 -0.04 3.95 4.23 1oukA1 SER 61 HB3 0.14 0.13 -0.10 -0.04 3.93 4.06 1oukA1 ILE 62 H 0.09 0.23 0.18 -0.55 8.25 8.20 1oukA1 ILE 62 HA 0.19 0.11 0.52 -0.75 4.18 4.24 1oukA1 ILE 62 HB 0.10 -0.00 0.16 -0.04 1.89 2.11 1oukA1 ILE 62 HG12 0.18 -0.11 0.04 -0.04 1.49 1.57 1oukA1 ILE 62 HG13 0.11 -0.02 0.10 -0.04 1.21 1.36 1oukA1 ILE 62 HG23 0.25 0.04 -0.10 -0.04 0.93 1.09 1oukA1 ILE 62 HD13 0.11 0.06 0.09 -0.04 0.88 1.09 1oukA1 ILE 63 H 0.04 0.08 0.00 -0.55 8.25 7.82 1oukA1 ILE 63 HA -0.11 0.16 0.41 -0.75 4.18 3.89 1oukA1 ILE 63 HB -0.08 -0.05 0.05 -0.04 1.89 1.78 1oukA1 ILE 63 HG12 -0.03 0.10 0.04 -0.04 1.49 1.55 1oukA1 ILE 63 HG13 0.01 -0.13 0.09 -0.04 1.21 1.14 1oukA1 ILE 63 HG23 -0.15 0.03 -0.05 -0.04 0.93 0.72 1oukA1 ILE 63 HD13 -0.01 0.02 0.03 -0.04 0.88 0.87 1oukA1 HIS 64 H 0.10 -0.08 -0.45 -0.55 8.41 7.43 1oukA1 HIS 64 HA -0.07 0.13 0.54 -0.75 4.63 4.48 1oukA1 HIS 64 HB2 -0.02 -0.34 0.10 -0.04 3.26 2.97 1oukA1 HIS 64 HB3 -0.07 0.24 -0.10 -0.04 3.20 3.23 1oukA1 HIS 64 HD2 -0.09 0.19 0.08 -0.04 6.97 7.11 1oukA1 HIS 64 HE1 -0.04 0.00 -0.02 -0.04 7.75 7.65 1oukA1 ALA 65 H 0.14 0.47 -0.03 -0.55 8.40 8.44 1oukA1 ALA 65 HA 0.33 0.28 0.55 -0.75 4.34 4.74 1oukA1 ALA 65 HB3 0.33 -0.02 0.12 -0.04 1.41 1.81 1oukA1 LYS 66 H -0.25 0.46 -0.27 -0.55 8.42 7.81 1oukA1 LYS 66 HA -0.81 0.04 0.45 -0.75 4.32 3.26 1oukA1 LYS 66 HB2 -1.36 0.00 0.08 -0.04 1.87 0.55 1oukA1 LYS 66 HB3 -0.47 0.04 0.08 -0.04 1.79 1.40 1oukA1 LYS 66 HG2 -0.43 -0.01 -0.11 -0.04 1.46 0.86 1oukA1 LYS 66 HG3 -1.93 -0.02 0.02 -0.04 1.46 -0.51 1oukA1 LYS 66 HD2 -0.39 0.01 0.01 -0.04 1.69 1.28 1oukA1 LYS 66 HD3 -0.28 -0.04 -0.01 -0.04 1.68 1.31 1oukA1 LYS 66 HE2 -0.19 -0.05 -0.01 -0.04 2.99 2.70 1oukA1 LYS 66 HE3 -0.16 0.04 -0.05 -0.04 2.99 2.78 1oukA1 ARG 67 H -0.14 0.29 -0.32 -0.55 8.46 7.74 1oukA1 ARG 67 HA -0.06 0.01 0.41 -0.75 4.34 3.95 1oukA1 ARG 67 HB2 -0.15 0.14 0.25 -0.04 1.90 2.10 1oukA1 ARG 67 HB3 -0.09 0.11 0.24 -0.04 1.80 2.03 1oukA1 ARG 67 HG2 -0.06 0.15 0.00 -0.04 1.67 1.72 1oukA1 ARG 67 HG3 -0.10 -0.09 -0.04 -0.04 1.67 1.40 1oukA1 ARG 67 HD2 -0.10 -0.18 0.03 -0.04 3.22 2.94 1oukA1 ARG 67 HD3 -0.07 0.06 0.04 -0.04 3.22 3.20 1oukA1 THR 68 H -0.02 0.63 -0.00 -0.55 8.28 8.34 1oukA1 THR 68 HA -0.03 -0.00 0.41 -0.75 4.39 4.01 1oukA1 THR 68 HB 0.06 0.11 0.10 -0.04 4.32 4.55 1oukA1 THR 68 HG23 -0.14 -0.03 -0.10 -0.04 1.22 0.90 1oukA1 TYR 69 H 0.19 0.36 -0.41 -0.55 8.29 7.88 1oukA1 TYR 69 HA 0.10 0.03 0.44 -0.75 4.56 4.38 1oukA1 TYR 69 HB2 0.25 0.07 0.08 -0.04 3.06 3.41 1oukA1 TYR 69 HB3 0.00 0.11 0.14 -0.04 2.98 3.19 1oukA1 TYR 69 HD2 0.01 0.01 -0.17 -0.04 7.15 6.96 1oukA1 TYR 69 HE2 -0.42 0.05 -0.13 -0.04 6.85 6.32 1oukA1 ARG 70 H 0.06 0.52 -0.10 -0.55 8.46 8.39 1oukA1 ARG 70 HA -0.03 -0.01 0.40 -0.75 4.34 3.94 1oukA1 ARG 70 HB2 0.22 0.02 0.12 -0.04 1.90 2.22 1oukA1 ARG 70 HB3 0.06 0.21 0.22 -0.04 1.80 2.25 1oukA1 ARG 70 HG2 0.12 -0.05 -0.15 -0.04 1.67 1.55 1oukA1 ARG 70 HG3 0.35 -0.04 0.03 -0.04 1.67 1.98 1oukA1 ARG 70 HD2 0.04 0.04 -0.01 -0.04 3.22 3.24 1oukA1 ARG 70 HD3 0.08 -0.04 -0.01 -0.04 3.22 3.21 1oukA1 GLU 71 H -0.01 0.58 -0.12 -0.55 8.60 8.50 1oukA1 GLU 71 HA 0.01 0.01 0.30 -0.75 4.29 3.85 1oukA1 GLU 71 HB2 -0.01 0.13 0.07 -0.04 2.09 2.24 1oukA1 GLU 71 HB3 -0.02 0.02 0.08 -0.04 1.99 2.04 1oukA1 GLU 71 HG2 -0.00 -0.07 -0.23 -0.04 2.34 2.00 1oukA1 GLU 71 HG3 0.02 0.26 0.04 -0.04 2.34 2.62 1oukA1 LEU 72 H -0.04 0.54 -0.10 -0.55 8.37 8.22 1oukA1 LEU 72 HA -0.02 -0.00 0.35 -0.75 4.35 3.92 1oukA1 LEU 72 HB2 0.02 0.02 0.09 -0.04 1.64 1.74 1oukA1 LEU 72 HB3 -0.05 0.07 0.09 -0.04 1.64 1.71 1oukA1 LEU 72 HG 0.01 0.03 -0.21 -0.04 1.64 1.43 1oukA1 LEU 72 HD13 -0.01 -0.01 -0.03 -0.04 0.93 0.84 1oukA1 LEU 72 HD23 0.11 -0.01 -0.12 -0.04 0.89 0.83 1oukA1 ARG 73 H -0.23 0.52 -0.34 -0.55 8.46 7.86 1oukA1 ARG 73 HA -0.10 0.04 0.43 -0.75 4.34 3.95 1oukA1 ARG 73 HB2 -0.29 0.08 0.14 -0.04 1.90 1.79 1oukA1 ARG 73 HB3 -0.08 -0.05 -0.04 -0.04 1.80 1.59 1oukA1 ARG 73 HG2 -1.15 0.15 0.05 -0.04 1.67 0.68 1oukA1 ARG 73 HG3 -1.41 -0.12 -0.05 -0.04 1.67 0.05 1oukA1 ARG 73 HD2 -0.25 0.02 -0.01 -0.04 3.22 2.93 1oukA1 ARG 73 HD3 -0.40 -0.06 -0.02 -0.04 3.22 2.70 1oukA1 LEU 74 H -0.05 0.60 -0.10 -0.55 8.37 8.27 1oukA1 LEU 74 HA -0.26 0.02 0.45 -0.75 4.35 3.80 1oukA1 LEU 74 HB2 -0.06 0.09 0.10 -0.04 1.64 1.73 1oukA1 LEU 74 HB3 -0.32 -0.09 -0.06 -0.04 1.64 1.13 1oukA1 LEU 74 HG 0.05 0.11 0.05 -0.04 1.64 1.81 1oukA1 LEU 74 HD13 0.05 -0.04 -0.12 -0.04 0.93 0.79 1oukA1 LEU 74 HD23 -0.43 -0.01 -0.03 -0.04 0.89 0.37 1oukA1 LEU 75 H -0.03 0.75 -0.08 -0.55 8.37 8.47 1oukA1 LEU 75 HA -0.00 0.01 0.38 -0.75 4.35 3.98 1oukA1 LEU 75 HB2 0.00 0.10 0.08 -0.04 1.64 1.79 1oukA1 LEU 75 HB3 0.03 -0.04 -0.07 -0.04 1.64 1.51 1oukA1 LEU 75 HG 0.03 0.09 -0.02 -0.04 1.64 1.69 1oukA1 LEU 75 HD13 -0.00 -0.03 -0.14 -0.04 0.93 0.71 1oukA1 LEU 75 HD23 0.08 -0.03 -0.11 -0.04 0.89 0.79 1oukA1 LYS 76 H 0.04 0.49 -0.26 -0.55 8.42 8.13 1oukA1 LYS 76 HA 0.16 0.03 0.40 -0.75 4.32 4.16 1oukA1 LYS 76 HB2 0.08 0.04 0.12 -0.04 1.87 2.07 1oukA1 LYS 76 HB3 0.13 -0.04 0.03 -0.04 1.79 1.86 1oukA1 LYS 76 HG2 0.25 -0.07 -0.01 -0.04 1.46 1.59 1oukA1 LYS 76 HG3 0.07 0.29 0.09 -0.04 1.46 1.87 1oukA1 LYS 76 HD2 0.11 -0.04 -0.11 -0.04 1.69 1.61 1oukA1 LYS 76 HD3 0.06 -0.07 -0.07 -0.04 1.68 1.56 1oukA1 LYS 76 HE2 0.13 -0.02 -0.01 -0.04 2.99 3.04 1oukA1 LYS 76 HE3 0.31 -0.04 -0.02 -0.04 2.99 3.21 1oukA1 HIS 77 H 0.10 0.31 -0.32 -0.55 8.41 7.96 1oukA1 HIS 77 HA 0.04 0.03 0.46 -0.75 4.63 4.41 1oukA1 HIS 77 HB2 -0.00 0.06 0.13 -0.04 3.26 3.41 1oukA1 HIS 77 HB3 -0.23 0.04 0.10 -0.04 3.20 3.06 1oukA1 HIS 77 HD2 -0.22 -0.06 -0.16 -0.04 6.97 6.49 1oukA1 HIS 77 HE1 0.10 0.30 -0.31 -0.04 7.75 7.80 1oukA1 MET 78 H 0.02 0.37 -0.17 -0.55 8.47 8.14 1oukA1 MET 78 HA 0.17 -0.12 0.31 -0.75 4.52 4.12 1oukA1 MET 78 HB2 0.03 0.14 0.19 -0.04 2.15 2.47 1oukA1 MET 78 HB3 0.05 -0.07 -0.09 -0.04 2.03 1.89 1oukA1 MET 78 HG2 -0.20 0.31 0.03 -0.04 2.63 2.74 1oukA1 MET 78 HG3 -0.16 -0.10 -0.05 -0.04 2.56 2.20 1oukA1 MET 78 HE3 -0.94 -0.02 -0.07 -0.04 2.10 1.03 1oukA1 LYS 79 H 0.17 0.10 0.05 -0.55 8.42 8.19 1oukA1 LYS 79 HA -0.00 0.16 0.80 -0.75 4.32 4.52 1oukA1 LYS 79 HB2 0.04 -0.06 0.24 -0.04 1.87 2.05 1oukA1 LYS 79 HB3 -0.01 -0.05 0.14 -0.04 1.79 1.82 1oukA1 LYS 79 HG2 -0.02 0.33 -0.31 -0.04 1.46 1.41 1oukA1 LYS 79 HG3 -0.03 -0.09 0.02 -0.04 1.46 1.32 1oukA1 LYS 79 HD2 -0.01 -0.12 0.01 -0.04 1.69 1.53 1oukA1 LYS 79 HD3 0.02 0.13 -0.06 -0.04 1.68 1.73 1oukA1 LYS 79 HE2 -0.01 -0.04 0.01 -0.04 2.99 2.91 1oukA1 LYS 79 HE3 0.00 0.39 -0.09 -0.04 2.99 3.26 1oukA1 HIS 80 H -0.05 0.37 -0.08 -0.55 8.41 8.11 1oukA1 HIS 80 HA -0.30 0.13 0.68 -0.75 4.63 4.39 1oukA1 HIS 80 HB2 -1.57 0.12 -0.32 -0.04 3.26 1.46 1oukA1 HIS 80 HB3 -0.52 -0.05 -0.04 -0.04 3.20 2.54 1oukA1 HIS 80 HD2 -0.48 0.11 -0.06 -0.04 6.97 6.49 1oukA1 HIS 80 HE1 -0.14 0.01 -0.16 -0.04 7.75 7.41 1oukA1 GLU 81 H -0.50 0.19 0.11 -0.55 8.60 7.86 1oukA1 GLU 81 HA -0.09 0.10 0.37 -0.75 4.29 3.91 1oukA1 GLU 81 HB2 -0.21 0.01 0.07 -0.04 2.09 1.91 1oukA1 GLU 81 HB3 -0.10 0.00 0.07 -0.04 1.99 1.92 1oukA1 GLU 81 HG2 -0.12 0.01 0.04 -0.04 2.34 2.23 1oukA1 GLU 81 HG3 -0.22 -0.04 0.09 -0.04 2.34 2.13 1oukA1 ASN 82 H 0.54 0.03 -0.32 -0.55 8.53 8.23 1oukA1 ASN 82 HA -0.01 0.52 1.06 -0.75 4.76 5.57 1oukA1 ASN 82 HB2 0.04 -0.08 0.04 -0.04 2.88 2.84 1oukA1 ASN 82 HB3 -0.06 -0.01 0.12 -0.04 2.79 2.80 1oukA1 ASN 82 HD21 -0.09 -0.08 -0.01 -0.04 7.03 6.80 1oukA1 ASN 82 HD22 -0.09 0.45 0.10 -0.04 7.74 8.16 1oukA1 VAL 83 H 0.08 0.53 -0.27 -0.55 8.24 8.03 1oukA1 VAL 83 HA 0.10 0.01 1.01 -0.75 4.13 4.50 1oukA1 VAL 83 HB 0.04 -0.00 -0.02 -0.04 2.12 2.10 1oukA1 VAL 83 HG13 0.28 0.06 -0.04 -0.04 0.97 1.23 1oukA1 VAL 83 HG23 0.01 -0.04 -0.16 -0.04 0.95 0.71 1oukA1 ILE 84 H 0.16 0.57 0.19 -0.55 8.25 8.62 1oukA1 ILE 84 HA 0.07 -0.06 0.32 -0.75 4.18 3.76 1oukA1 ILE 84 HB 0.09 0.00 0.07 -0.04 1.89 2.01 1oukA1 ILE 84 HG12 0.06 -0.10 -0.07 -0.04 1.49 1.34 1oukA1 ILE 84 HG13 0.08 0.19 -0.18 -0.04 1.21 1.27 1oukA1 ILE 84 HG23 0.24 -0.01 -0.03 -0.04 0.93 1.09 1oukA1 ILE 84 HD13 0.06 -0.03 -0.03 -0.04 0.88 0.84 1oukA1 GLY 85 H 0.11 -0.00 0.20 -0.55 8.43 8.18 1oukA1 GLY 85 HA2 0.09 0.36 0.88 -0.51 4.01 4.83 1oukA1 GLY 85 HA3 0.12 -0.02 0.30 -0.51 4.01 3.90 1oukA1 LEU 86 H 0.12 0.40 0.15 -0.55 8.37 8.49 1oukA1 LEU 86 HA 0.06 0.12 0.89 -0.75 4.35 4.67 1oukA1 LEU 86 HB2 0.08 0.04 -0.08 -0.04 1.64 1.65 1oukA1 LEU 86 HB3 0.23 0.11 0.09 -0.04 1.64 2.02 1oukA1 LEU 86 HG -0.16 -0.08 -0.28 -0.04 1.64 1.08 1oukA1 LEU 86 HD13 -0.06 0.01 0.00 -0.04 0.93 0.84 1oukA1 LEU 86 HD23 0.01 -0.01 -0.18 -0.04 0.89 0.67 1oukA1 LEU 87 H 0.05 0.57 0.34 -0.55 8.37 8.78 1oukA1 LEU 87 HA 0.14 0.13 0.67 -0.75 4.35 4.54 1oukA1 LEU 87 HB2 -0.01 0.04 -0.16 -0.04 1.64 1.46 1oukA1 LEU 87 HB3 0.03 -0.04 -0.14 -0.04 1.64 1.45 1oukA1 LEU 87 HG -0.18 -0.05 -0.09 -0.04 1.64 1.28 1oukA1 LEU 87 HD13 -0.47 -0.02 -0.20 -0.04 0.93 0.19 1oukA1 LEU 87 HD23 -0.03 0.02 -0.00 -0.04 0.89 0.83 1oukA1 ASP 88 H -0.04 0.33 0.12 -0.55 8.40 8.26 1oukA1 ASP 88 HA -0.27 0.14 0.38 -0.75 4.63 4.13 1oukA1 ASP 88 HB2 0.22 0.23 -0.16 -0.04 2.71 2.95 1oukA1 ASP 88 HB3 0.16 -0.13 -0.21 -0.04 2.70 2.49 1oukA1 VAL 89 H -0.50 0.37 0.13 -0.55 8.24 7.70 1oukA1 VAL 89 HA -0.20 0.21 0.91 -0.75 4.13 4.30 1oukA1 VAL 89 HB -0.35 -0.01 -0.02 -0.04 2.12 1.70 1oukA1 VAL 89 HG13 -0.66 0.02 0.05 -0.04 0.97 0.34 1oukA1 VAL 89 HG23 -0.07 0.02 -0.06 -0.04 0.95 0.80 1oukA1 PHE 90 H -0.30 0.41 0.27 -0.55 8.34 8.16 1oukA1 PHE 90 HA 0.11 0.22 0.81 -0.75 4.62 5.01 1oukA1 PHE 90 HB2 0.23 0.04 0.04 -0.04 3.15 3.42 1oukA1 PHE 90 HB3 0.10 0.06 -0.28 -0.04 3.06 2.89 1oukA1 PHE 90 HD2 0.15 0.01 -0.39 -0.04 7.28 7.01 1oukA1 PHE 90 HE2 -0.49 0.09 -0.12 -0.04 7.38 6.82 1oukA1 PHE 90 HZ -0.28 -0.02 -0.14 -0.04 7.32 6.84 1oukA1 THR 91 H 0.43 0.36 0.18 -0.55 8.28 8.70 1oukA1 THR 91 HA 0.41 0.13 0.74 -0.75 4.39 4.92 1oukA1 THR 91 HB 0.45 0.08 0.02 -0.04 4.32 4.83 1oukA1 THR 91 HG23 0.27 0.02 -0.05 -0.04 1.22 1.42 1oukA1 PRO 92 HA -1.04 0.12 0.40 -0.51 4.44 3.41 1oukA1 PRO 92 HB2 -0.04 -0.06 0.02 -0.04 2.28 2.17 1oukA1 PRO 92 HB3 -0.24 0.01 0.03 -0.04 2.02 1.77 1oukA1 PRO 92 HG2 0.17 -0.01 0.09 -0.04 2.03 2.24 1oukA1 PRO 92 HG3 0.05 0.30 0.06 -0.04 2.03 2.41 1oukA1 PRO 92 HD2 0.26 -0.00 0.22 -0.04 3.68 4.11 1oukA1 PRO 92 HD3 0.43 0.18 0.09 -0.04 3.65 4.31 1oukA1 ALA 93 H 0.12 -0.03 -0.22 -0.55 8.40 7.72 1oukA1 ALA 93 HA 0.02 0.02 0.28 -0.75 4.34 3.90 1oukA1 ALA 93 HB3 0.19 -0.01 -0.07 -0.04 1.41 1.49 1oukA1 ARG 94 H 0.04 -0.01 0.18 -0.55 8.46 8.11 1oukA1 ARG 94 HA 0.08 0.29 0.83 -0.75 4.34 4.79 1oukA1 ARG 94 HB2 0.03 -0.07 0.01 -0.04 1.90 1.83 1oukA1 ARG 94 HB3 0.04 0.05 0.15 -0.04 1.80 2.00 1oukA1 ARG 94 HG2 -0.00 0.19 -0.11 -0.04 1.67 1.71 1oukA1 ARG 94 HG3 -0.01 -0.11 -0.06 -0.04 1.67 1.45 1oukA1 ARG 94 HD2 0.00 -0.04 -0.02 -0.04 3.22 3.12 1oukA1 ARG 94 HD3 0.02 -0.04 0.00 -0.04 3.22 3.16 1oukA1 SER 95 H 0.04 0.11 0.12 -0.55 8.46 8.18 1oukA1 SER 95 HA 0.09 0.21 0.49 -0.75 4.49 4.52 1oukA1 SER 95 HB2 0.00 0.05 0.15 -0.04 3.95 4.10 1oukA1 SER 95 HB3 0.02 0.15 -0.25 -0.04 3.93 3.81 1oukA1 LEU 96 H -0.22 0.24 0.12 -0.55 8.37 7.96 1oukA1 LEU 96 HA -0.97 0.09 0.34 -0.75 4.35 3.06 1oukA1 LEU 96 HB2 -0.33 0.06 0.13 -0.04 1.64 1.46 1oukA1 LEU 96 HB3 -0.16 -0.03 0.12 -0.04 1.64 1.52 1oukA1 LEU 96 HG -0.14 0.03 -0.11 -0.04 1.64 1.37 1oukA1 LEU 96 HD13 -0.21 0.01 -0.01 -0.04 0.93 0.68 1oukA1 LEU 96 HD23 -0.05 0.01 0.00 -0.04 0.89 0.81 1oukA1 GLU 97 H -0.10 0.04 -0.23 -0.55 8.60 7.77 1oukA1 GLU 97 HA -0.05 0.07 0.32 -0.75 4.29 3.87 1oukA1 GLU 97 HB2 -0.03 -0.05 0.02 -0.04 2.09 1.98 1oukA1 GLU 97 HB3 -0.03 0.06 -0.02 -0.04 1.99 1.95 1oukA1 GLU 97 HG2 -0.02 0.04 0.01 -0.04 2.34 2.32 1oukA1 GLU 97 HG3 -0.03 0.03 0.03 -0.04 2.34 2.32 1oukA1 GLU 98 H -0.03 0.15 -0.21 -0.55 8.60 7.97 1oukA1 GLU 98 HA -0.01 0.16 0.61 -0.75 4.29 4.30 1oukA1 GLU 98 HB2 0.03 -0.10 -0.04 -0.04 2.09 1.94 1oukA1 GLU 98 HB3 0.01 0.03 0.08 -0.04 1.99 2.06 1oukA1 GLU 98 HG2 -0.00 0.06 -0.02 -0.04 2.34 2.33 1oukA1 GLU 98 HG3 -0.01 -0.09 0.03 -0.04 2.34 2.23 1oukA1 PHE 99 H 0.04 0.27 -0.16 -0.55 8.34 7.94 1oukA1 PHE 99 HA -0.01 -0.16 0.41 -0.75 4.62 4.11 1oukA1 PHE 99 HB2 -0.40 -0.07 0.03 -0.04 3.15 2.66 1oukA1 PHE 99 HB3 -0.29 0.23 0.16 -0.04 3.06 3.13 1oukA1 PHE 99 HD2 -0.07 -0.06 -0.03 -0.04 7.28 7.08 1oukA1 PHE 99 HE2 0.05 0.10 -0.06 -0.04 7.38 7.43 1oukA1 PHE 99 HZ 0.38 0.02 -0.20 -0.04 7.32 7.48 1oukA1 ASN 100 H -0.05 -0.17 0.31 -0.55 8.53 8.08 1oukA1 ASN 100 HA -0.22 0.07 0.52 -0.75 4.76 4.38 1oukA1 ASN 100 HB2 -0.06 0.22 -0.37 -0.04 2.88 2.63 1oukA1 ASN 100 HB3 -0.07 -0.04 -0.03 -0.04 2.79 2.62 1oukA1 ASN 100 HD21 -0.06 -0.10 0.07 -0.04 7.03 6.90 1oukA1 ASN 100 HD22 -0.11 0.01 0.33 -0.04 7.74 7.93 1oukA1 ASP 101 H -0.02 -0.08 0.30 -0.55 8.40 8.05 1oukA1 ASP 101 HA -0.23 0.26 1.04 -0.75 4.63 4.94 1oukA1 ASP 101 HB2 0.11 -0.07 0.15 -0.04 2.71 2.86 1oukA1 ASP 101 HB3 -0.20 0.06 0.08 -0.04 2.70 2.60 1oukA1 VAL 102 H -0.38 0.30 0.24 -0.55 8.24 7.85 1oukA1 VAL 102 HA 0.08 0.22 0.88 -0.75 4.13 4.56 1oukA1 VAL 102 HB -0.17 -0.06 0.06 -0.04 2.12 1.90 1oukA1 VAL 102 HG13 0.01 0.02 -0.14 -0.04 0.97 0.82 1oukA1 VAL 102 HG23 0.18 -0.01 -0.35 -0.04 0.95 0.73 1oukA1 TYR 103 H -0.10 0.59 0.36 -0.55 8.29 8.59 1oukA1 TYR 103 HA -0.35 0.29 1.04 -0.75 4.56 4.78 1oukA1 TYR 103 HB2 -1.76 0.03 0.09 -0.04 3.06 1.38 1oukA1 TYR 103 HB3 -0.79 -0.01 -0.08 -0.04 2.98 2.06 1oukA1 TYR 103 HD2 -0.26 0.09 -0.14 -0.04 7.15 6.80 1oukA1 TYR 103 HE2 -0.26 -0.05 -0.08 -0.04 6.85 6.42 1oukA1 LEU 104 H -0.12 0.50 0.32 -0.55 8.37 8.52 1oukA1 LEU 104 HA -0.14 0.24 1.10 -0.75 4.35 4.79 1oukA1 LEU 104 HB2 -0.06 -0.08 0.11 -0.04 1.64 1.57 1oukA1 LEU 104 HB3 -0.06 0.06 0.00 -0.04 1.64 1.60 1oukA1 LEU 104 HG -0.12 -0.09 -0.60 -0.04 1.64 0.79 1oukA1 LEU 104 HD13 -0.06 -0.01 -0.13 -0.04 0.93 0.68 1oukA1 LEU 104 HD23 -0.08 0.02 -0.05 -0.04 0.89 0.75 1oukA1 VAL 105 H -0.08 0.76 0.39 -0.55 8.24 8.76 1oukA1 VAL 105 HA -0.03 0.36 1.14 -0.75 4.13 4.85 1oukA1 VAL 105 HB 0.00 -0.04 0.05 -0.04 2.12 2.09 1oukA1 VAL 105 HG13 -0.07 -0.01 -0.21 -0.04 0.97 0.64 1oukA1 VAL 105 HG23 -0.11 -0.01 -0.27 -0.04 0.95 0.52 1oukA1 THR 106 H 0.01 0.62 0.42 -0.55 8.28 8.78 1oukA1 THR 106 HA 0.02 0.06 0.85 -0.75 4.39 4.56 1oukA1 THR 106 HB 0.05 0.08 -0.02 -0.04 4.32 4.39 1oukA1 THR 106 HG23 0.05 0.05 -0.04 -0.04 1.22 1.23 1oukA1 HIS 107 H 0.20 0.12 0.14 -0.55 8.41 8.32 1oukA1 HIS 107 HA 0.05 0.14 0.45 -0.75 4.63 4.52 1oukA1 HIS 107 HB2 0.03 -0.04 -0.02 -0.04 3.26 3.20 1oukA1 HIS 107 HB3 0.04 0.04 0.08 -0.04 3.20 3.31 1oukA1 HIS 107 HD2 0.04 0.00 0.04 -0.04 6.97 7.01 1oukA1 HIS 107 HE1 0.03 0.05 -0.03 -0.04 7.75 7.76 1oukA1 LEU 108 H 0.15 0.27 0.14 -0.55 8.37 8.38 1oukA1 LEU 108 HA 0.07 0.15 0.83 -0.75 4.35 4.64 1oukA1 LEU 108 HB2 0.08 -0.06 -0.41 -0.04 1.64 1.20 1oukA1 LEU 108 HB3 0.08 -0.04 -0.06 -0.04 1.64 1.58 1oukA1 LEU 108 HG 0.05 0.08 -0.26 -0.04 1.64 1.47 1oukA1 LEU 108 HD13 0.05 0.00 -0.11 -0.04 0.93 0.83 1oukA1 LEU 108 HD23 0.05 -0.00 -0.06 -0.04 0.89 0.84 1oukA1 MET 109 H 0.05 0.19 0.04 -0.55 8.47 8.20 1oukA1 MET 109 HA 0.03 0.12 0.76 -0.75 4.52 4.67 1oukA1 MET 109 HB2 0.02 0.02 -0.14 -0.04 2.15 2.00 1oukA1 MET 109 HB3 0.01 -0.02 -0.14 -0.04 2.03 1.84 1oukA1 MET 109 HG2 0.04 0.05 -0.25 -0.04 2.63 2.43 1oukA1 MET 109 HG3 0.01 -0.01 -0.19 -0.04 2.56 2.32 1oukA1 MET 109 HE3 -0.02 -0.00 -0.24 -0.04 2.10 1.79 1oukA1 GLY 110 H 0.01 0.09 0.12 -0.55 8.43 8.10 1oukA1 GLY 110 HA2 0.02 0.13 0.54 -0.51 4.01 4.18 1oukA1 GLY 110 HA3 0.01 -0.02 0.34 -0.51 4.01 3.83 1oukA1 ALA 111 H -0.00 0.39 0.20 -0.55 8.40 8.44 1oukA1 ALA 111 HA -0.00 0.14 0.61 -0.75 4.34 4.33 1oukA1 ALA 111 HB3 -0.00 0.01 -0.06 -0.04 1.41 1.32 1oukA1 ASP 112 H -0.01 0.06 0.17 -0.55 8.40 8.07 1oukA1 ASP 112 HA -0.03 0.30 1.11 -0.75 4.63 5.25 1oukA1 ASP 112 HB2 -0.05 0.24 0.31 -0.04 2.71 3.17 1oukA1 ASP 112 HB3 -0.03 0.06 -0.02 -0.04 2.70 2.67 1oukA1 LEU 113 H -0.06 0.59 0.31 -0.55 8.37 8.67 1oukA1 LEU 113 HA -0.03 0.08 0.33 -0.75 4.35 3.98 1oukA1 LEU 113 HB2 -0.08 0.16 0.27 -0.04 1.64 1.94 1oukA1 LEU 113 HB3 -0.06 -0.05 -0.03 -0.04 1.64 1.47 1oukA1 LEU 113 HG -0.03 -0.02 0.01 -0.04 1.64 1.55 1oukA1 LEU 113 HD13 -0.05 0.02 -0.13 -0.04 0.93 0.72 1oukA1 LEU 113 HD23 -0.08 0.01 -0.07 -0.04 0.89 0.70 1oukA1 ASN 114 H -0.02 0.14 -0.30 -0.55 8.53 7.80 1oukA1 ASN 114 HA 0.01 0.14 0.57 -0.75 4.76 4.74 1oukA1 ASN 114 HB2 0.00 0.01 -0.02 -0.04 2.88 2.83 1oukA1 ASN 114 HB3 0.02 0.07 0.01 -0.04 2.79 2.85 1oukA1 ASN 114 HD21 -0.02 -0.07 -0.10 -0.04 7.03 6.80 1oukA1 ASN 114 HD22 -0.01 0.05 -0.08 -0.04 7.74 7.66 1oukA1 ASN 115 H -0.01 0.16 -0.25 -0.55 8.53 7.89 1oukA1 ASN 115 HA 0.01 0.11 0.49 -0.75 4.76 4.62 1oukA1 ASN 115 HB2 -0.00 0.04 0.11 -0.04 2.88 2.99 1oukA1 ASN 115 HB3 0.00 0.07 0.15 -0.04 2.79 2.98 1oukA1 ASN 115 HD21 0.00 0.07 0.05 -0.04 7.03 7.11 1oukA1 ASN 115 HD22 -0.00 -0.00 0.17 -0.04 7.74 7.87 1oukA1 ILE 116 H -0.00 0.10 -0.77 -0.55 8.25 7.03 1oukA1 ILE 116 HA 0.00 0.21 0.72 -0.75 4.18 4.35 1oukA1 ILE 116 HB -0.01 0.01 0.01 -0.04 1.89 1.86 1oukA1 ILE 116 HG12 -0.02 -0.03 -0.19 -0.04 1.49 1.22 1oukA1 ILE 116 HG13 -0.01 0.02 -0.11 -0.04 1.21 1.06 1oukA1 ILE 116 HG23 0.00 -0.00 -0.26 -0.04 0.93 0.62 1oukA1 ILE 116 HD13 -0.01 0.09 -0.45 -0.04 0.88 0.48 1oukA1 VAL 117 H 0.01 0.32 0.00 -0.55 8.24 8.02 1oukA1 VAL 117 HA 0.03 0.01 0.28 -0.75 4.13 3.70 1oukA1 VAL 117 HB 0.03 0.01 0.09 -0.04 2.12 2.20 1oukA1 VAL 117 HG13 0.03 0.02 -0.02 -0.04 0.97 0.95 1oukA1 VAL 117 HG23 0.02 0.07 0.07 -0.04 0.95 1.06 1oukA1 LYS 118 H 0.02 0.23 -0.29 -0.55 8.42 7.82 1oukA1 LYS 118 HA 0.02 0.04 0.35 -0.75 4.32 3.98 1oukA1 LYS 118 HB2 0.02 0.00 0.08 -0.04 1.87 1.93 1oukA1 LYS 118 HB3 0.02 -0.02 -0.01 -0.04 1.79 1.74 1oukA1 LYS 118 HG2 0.02 0.03 -0.30 -0.04 1.46 1.16 1oukA1 LYS 118 HG3 0.02 -0.01 -0.04 -0.04 1.46 1.38 1oukA1 LYS 118 HD2 0.02 -0.03 -0.02 -0.04 1.69 1.62 1oukA1 LYS 118 HD3 0.02 -0.01 -0.03 -0.04 1.68 1.62 1oukA1 LYS 118 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.91 1oukA1 LYS 118 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.91 1oukA1 CYS 119 H 0.01 0.17 -0.39 -0.55 8.50 7.74 1oukA1 CYS 119 HA 0.02 0.18 0.85 -0.75 4.58 4.87 1oukA1 CYS 119 HB2 0.01 -0.02 0.23 -0.04 2.97 3.14 1oukA1 CYS 119 HB3 0.01 -0.03 0.06 -0.04 2.97 2.97 1oukA1 GLN 120 H 0.02 0.50 -0.31 -0.55 8.47 8.13 1oukA1 GLN 120 HA 0.03 0.08 0.64 -0.75 4.36 4.35 1oukA1 GLN 120 HB2 0.03 0.13 -0.13 -0.04 2.15 2.14 1oukA1 GLN 120 HB3 0.05 -0.22 -0.05 -0.04 2.02 1.76 1oukA1 GLN 120 HG2 0.01 0.08 -0.56 -0.04 2.40 1.89 1oukA1 GLN 120 HG3 0.00 -0.14 -0.14 -0.04 2.39 2.07 1oukA1 GLN 120 HE21 -0.05 -0.03 -0.01 -0.04 6.97 6.85 1oukA1 GLN 120 HE22 -0.03 -0.02 -0.05 -0.04 7.69 7.55 1oukA1 LYS 121 H 0.08 0.14 -0.05 -0.55 8.42 8.04 1oukA1 LYS 121 HA 0.04 0.23 0.73 -0.75 4.32 4.57 1oukA1 LYS 121 HB2 0.06 -0.06 0.15 -0.04 1.87 1.97 1oukA1 LYS 121 HB3 0.03 0.02 0.08 -0.04 1.79 1.88 1oukA1 LYS 121 HG2 0.03 0.16 -0.10 -0.04 1.46 1.51 1oukA1 LYS 121 HG3 0.03 -0.05 -0.27 -0.04 1.46 1.13 1oukA1 LYS 121 HD2 0.02 -0.04 -0.02 -0.04 1.69 1.61 1oukA1 LYS 121 HD3 0.02 -0.00 -0.00 -0.04 1.68 1.65 1oukA1 LYS 121 HE2 0.02 0.05 -0.03 -0.04 2.99 2.99 1oukA1 LYS 121 HE3 0.02 0.01 -0.06 -0.04 2.99 2.92 1oukA1 LEU 122 H 0.08 0.24 -0.11 -0.55 8.37 8.03 1oukA1 LEU 122 HA 0.32 -0.09 0.43 -0.75 4.35 4.26 1oukA1 LEU 122 HB2 0.07 0.21 0.12 -0.04 1.64 2.00 1oukA1 LEU 122 HB3 0.12 -0.07 -0.02 -0.04 1.64 1.63 1oukA1 LEU 122 HG 0.07 0.06 -0.05 -0.04 1.64 1.68 1oukA1 LEU 122 HD13 0.05 0.00 -0.05 -0.04 0.93 0.89 1oukA1 LEU 122 HD23 0.11 -0.03 -0.12 -0.04 0.89 0.82 1oukA1 THR 123 H -0.17 0.03 0.30 -0.55 8.28 7.89 1oukA1 THR 123 HA -0.06 0.27 0.76 -0.75 4.39 4.60 1oukA1 THR 123 HB -0.19 -0.10 0.18 -0.04 4.32 4.18 1oukA1 THR 123 HG23 -0.13 0.09 0.09 -0.04 1.22 1.23 1oukA1 ASP 124 H -0.02 0.24 0.19 -0.55 8.40 8.26 1oukA1 ASP 124 HA 0.07 0.12 0.37 -0.75 4.63 4.43 1oukA1 ASP 124 HB2 0.04 0.09 0.19 -0.04 2.71 2.99 1oukA1 ASP 124 HB3 0.02 0.01 0.11 -0.04 2.70 2.80 1oukA1 ASP 125 H -0.07 0.04 -0.38 -0.55 8.40 7.45 1oukA1 ASP 125 HA 0.08 0.14 0.51 -0.75 4.63 4.60 1oukA1 ASP 125 HB2 -0.08 -0.05 0.07 -0.04 2.71 2.61 1oukA1 ASP 125 HB3 0.09 0.08 -0.05 -0.04 2.70 2.79 1oukA1 HIS 126 H -0.09 0.09 -0.06 -0.55 8.41 7.80 1oukA1 HIS 126 HA 0.13 0.12 0.46 -0.75 4.63 4.58 1oukA1 HIS 126 HB2 0.06 0.05 0.20 -0.04 3.26 3.52 1oukA1 HIS 126 HB3 0.08 0.06 0.03 -0.04 3.20 3.32 1oukA1 HIS 126 HD2 0.04 0.02 -0.04 -0.04 6.97 6.94 1oukA1 HIS 126 HE1 0.02 0.09 0.03 -0.04 7.75 7.84 1oukA1 VAL 127 H 0.14 0.59 -0.13 -0.55 8.24 8.29 1oukA1 VAL 127 HA 0.11 -0.00 0.25 -0.75 4.13 3.74 1oukA1 VAL 127 HB 0.13 0.04 0.01 -0.04 2.12 2.26 1oukA1 VAL 127 HG13 0.15 -0.01 -0.18 -0.04 0.97 0.89 1oukA1 VAL 127 HG23 0.07 0.01 -0.19 -0.04 0.95 0.80 1oukA1 GLN 128 H 0.10 0.37 -0.44 -0.55 8.47 7.96 1oukA1 GLN 128 HA 0.13 -0.03 0.36 -0.75 4.36 4.07 1oukA1 GLN 128 HB2 0.09 0.07 0.26 -0.04 2.15 2.53 1oukA1 GLN 128 HB3 0.15 -0.03 -0.05 -0.04 2.02 2.05 1oukA1 GLN 128 HG2 -0.98 0.05 0.03 -0.04 2.40 1.45 1oukA1 GLN 128 HG3 -0.76 -0.03 0.08 -0.04 2.39 1.64 1oukA1 GLN 128 HE21 -0.07 -0.07 -0.04 -0.04 6.97 6.75 1oukA1 GLN 128 HE22 -0.13 -0.04 -0.03 -0.04 7.69 7.45 1oukA1 PHE 129 H 0.13 0.55 -0.15 -0.55 8.34 8.33 1oukA1 PHE 129 HA -0.69 0.00 0.49 -0.75 4.62 3.67 1oukA1 PHE 129 HB2 -0.24 0.02 0.15 -0.04 3.15 3.03 1oukA1 PHE 129 HB3 -0.07 0.06 0.22 -0.04 3.06 3.23 1oukA1 PHE 129 HD2 -0.47 -0.02 0.02 -0.04 7.28 6.77 1oukA1 PHE 129 HE2 0.02 0.05 -0.09 -0.04 7.38 7.31 1oukA1 PHE 129 HZ 0.02 -0.03 -0.04 -0.04 7.32 7.23 1oukA1 LEU 130 H 0.06 0.67 0.01 -0.55 8.37 8.57 1oukA1 LEU 130 HA -0.26 0.09 0.41 -0.75 4.35 3.83 1oukA1 LEU 130 HB2 0.01 0.01 0.02 -0.04 1.64 1.64 1oukA1 LEU 130 HB3 -0.06 -0.06 -0.06 -0.04 1.64 1.41 1oukA1 LEU 130 HG 0.06 0.08 -0.01 -0.04 1.64 1.72 1oukA1 LEU 130 HD13 0.02 -0.02 -0.12 -0.04 0.93 0.76 1oukA1 LEU 130 HD23 -0.08 0.01 -0.07 -0.04 0.89 0.71 1oukA1 ILE 131 H 0.06 0.58 -0.17 -0.55 8.25 8.17 1oukA1 ILE 131 HA -0.05 0.01 0.46 -0.75 4.18 3.85 1oukA1 ILE 131 HB 0.38 0.12 0.07 -0.04 1.89 2.42 1oukA1 ILE 131 HG12 0.11 0.21 0.08 -0.04 1.49 1.84 1oukA1 ILE 131 HG13 0.13 -0.05 -0.01 -0.04 1.21 1.24 1oukA1 ILE 131 HG23 0.15 -0.03 -0.10 -0.04 0.93 0.91 1oukA1 ILE 131 HD13 -0.00 -0.02 -0.09 -0.04 0.88 0.73 1oukA1 TYR 132 H -0.01 0.53 -0.18 -0.55 8.29 8.08 1oukA1 TYR 132 HA -0.93 -0.02 0.33 -0.75 4.56 3.18 1oukA1 TYR 132 HB2 -0.34 0.06 0.14 -0.04 3.06 2.88 1oukA1 TYR 132 HB3 -0.36 0.14 0.21 -0.04 2.98 2.92 1oukA1 TYR 132 HD2 -0.33 -0.00 -0.05 -0.04 7.15 6.73 1oukA1 TYR 132 HE2 0.09 -0.01 -0.08 -0.04 6.85 6.82 1oukA1 GLN 133 H -0.25 0.55 -0.13 -0.55 8.47 8.09 1oukA1 GLN 133 HA -0.32 0.02 0.42 -0.75 4.36 3.73 1oukA1 GLN 133 HB2 -0.31 0.12 0.15 -0.04 2.15 2.06 1oukA1 GLN 133 HB3 -0.23 0.02 0.05 -0.04 2.02 1.81 1oukA1 GLN 133 HG2 -0.26 -0.04 0.08 -0.04 2.40 2.14 1oukA1 GLN 133 HG3 -0.64 0.22 0.15 -0.04 2.39 2.08 1oukA1 GLN 133 HE21 -0.90 0.36 0.12 -0.04 6.97 6.52 1oukA1 GLN 133 HE22 -1.96 0.08 -0.15 -0.04 7.69 5.63 1oukA1 ILE 134 H -0.21 0.44 -0.28 -0.55 8.25 7.65 1oukA1 ILE 134 HA -0.16 0.04 0.38 -0.75 4.18 3.69 1oukA1 ILE 134 HB -0.14 0.13 0.16 -0.04 1.89 2.00 1oukA1 ILE 134 HG12 -0.13 -0.06 -0.02 -0.04 1.49 1.23 1oukA1 ILE 134 HG13 -0.14 0.61 0.19 -0.04 1.21 1.82 1oukA1 ILE 134 HG23 -0.12 -0.04 -0.11 -0.04 0.93 0.62 1oukA1 ILE 134 HD13 -0.10 -0.05 -0.09 -0.04 0.88 0.60 1oukA1 LEU 135 H -0.27 0.73 -0.05 -0.55 8.37 8.23 1oukA1 LEU 135 HA -0.16 -0.09 0.44 -0.75 4.35 3.78 1oukA1 LEU 135 HB2 -0.41 0.19 0.08 -0.04 1.64 1.46 1oukA1 LEU 135 HB3 -0.19 -0.06 0.00 -0.04 1.64 1.35 1oukA1 LEU 135 HG -0.12 0.07 0.00 -0.04 1.64 1.55 1oukA1 LEU 135 HD13 -0.12 -0.01 -0.17 -0.04 0.93 0.59 1oukA1 LEU 135 HD23 -0.03 -0.03 -0.03 -0.04 0.89 0.76 1oukA1 ARG 136 H -0.42 0.59 -0.25 -0.55 8.46 7.82 1oukA1 ARG 136 HA -0.22 0.02 0.49 -0.75 4.34 3.87 1oukA1 ARG 136 HB2 -0.73 0.09 0.09 -0.04 1.90 1.31 1oukA1 ARG 136 HB3 -0.22 0.11 0.19 -0.04 1.80 1.83 1oukA1 ARG 136 HG2 0.14 -0.07 -0.05 -0.04 1.67 1.65 1oukA1 ARG 136 HG3 -0.07 -0.03 0.11 -0.04 1.67 1.64 1oukA1 ARG 136 HD2 -0.20 -0.00 0.01 -0.04 3.22 2.99 1oukA1 ARG 136 HD3 -0.06 -0.06 0.02 -0.04 3.22 3.08 1oukA1 GLY 137 H -0.19 0.66 -0.04 -0.55 8.43 8.32 1oukA1 GLY 137 HA2 -0.55 -0.01 0.36 -0.51 4.01 3.31 1oukA1 GLY 137 HA3 -0.17 0.12 0.25 -0.51 4.01 3.70 1oukA1 LEU 138 H -0.18 0.65 -0.09 -0.55 8.37 8.21 1oukA1 LEU 138 HA -0.23 0.01 0.46 -0.75 4.35 3.84 1oukA1 LEU 138 HB2 -0.20 0.08 0.13 -0.04 1.64 1.61 1oukA1 LEU 138 HB3 -0.50 -0.13 0.02 -0.04 1.64 0.99 1oukA1 LEU 138 HG -0.14 0.20 -0.00 -0.04 1.64 1.66 1oukA1 LEU 138 HD13 -0.05 -0.02 -0.10 -0.04 0.93 0.72 1oukA1 LEU 138 HD23 -0.12 -0.02 0.02 -0.04 0.89 0.73 1oukA1 LYS 139 H -0.15 0.55 -0.35 -0.55 8.42 7.91 1oukA1 LYS 139 HA -0.04 -0.17 0.40 -0.75 4.32 3.75 1oukA1 LYS 139 HB2 -0.05 0.00 0.06 -0.04 1.87 1.85 1oukA1 LYS 139 HB3 -0.03 0.27 0.15 -0.04 1.79 2.14 1oukA1 LYS 139 HG2 0.04 0.01 -0.21 -0.04 1.46 1.26 1oukA1 LYS 139 HG3 0.03 -0.23 0.03 -0.04 1.46 1.25 1oukA1 LYS 139 HD2 0.05 -0.10 0.00 -0.04 1.69 1.60 1oukA1 LYS 139 HD3 0.06 0.16 -0.06 -0.04 1.68 1.79 1oukA1 LYS 139 HE2 0.08 0.01 -0.14 -0.04 2.99 2.90 1oukA1 LYS 139 HE3 0.06 -0.18 -0.01 -0.04 2.99 2.82 1oukA1 TYR 140 H -0.04 0.43 -0.19 -0.55 8.29 7.94 1oukA1 TYR 140 HA -0.04 -0.01 0.45 -0.75 4.56 4.20 1oukA1 TYR 140 HB2 -0.21 0.22 0.07 -0.04 3.06 3.10 1oukA1 TYR 140 HB3 -0.50 0.08 0.11 -0.04 2.98 2.64 1oukA1 TYR 140 HD2 -0.04 0.06 -0.41 -0.04 7.15 6.72 1oukA1 TYR 140 HE2 0.00 0.04 -0.15 -0.04 6.85 6.70 1oukA1 ILE 141 H -0.03 0.44 -0.21 -0.55 8.25 7.90 1oukA1 ILE 141 HA -0.12 0.06 0.44 -0.75 4.18 3.81 1oukA1 ILE 141 HB -0.08 -0.02 0.22 -0.04 1.89 1.97 1oukA1 ILE 141 HG12 0.05 -0.01 -0.05 -0.04 1.49 1.44 1oukA1 ILE 141 HG13 0.14 0.08 -0.02 -0.04 1.21 1.38 1oukA1 ILE 141 HG23 0.18 -0.02 -0.16 -0.04 0.93 0.88 1oukA1 ILE 141 HD13 0.36 -0.04 -0.13 -0.04 0.88 1.03 1oukA1 HIS 142 H -0.11 0.84 0.09 -0.55 8.41 8.68 1oukA1 HIS 142 HA 0.01 0.04 0.52 -0.75 4.63 4.44 1oukA1 HIS 142 HB2 0.01 0.09 0.19 -0.04 3.26 3.52 1oukA1 HIS 142 HB3 0.02 -0.10 0.11 -0.04 3.20 3.18 1oukA1 HIS 142 HD2 0.06 0.43 0.11 -0.04 6.97 7.52 1oukA1 HIS 142 HE1 0.05 -0.07 0.08 -0.04 7.75 7.76 1oukA1 SER 143 H -0.00 0.58 -0.23 -0.55 8.46 8.26 1oukA1 SER 143 HA 0.03 -0.03 0.42 -0.75 4.49 4.16 1oukA1 SER 143 HB2 -0.00 -0.03 0.19 -0.04 3.95 4.06 1oukA1 SER 143 HB3 0.01 0.03 0.17 -0.04 3.93 4.10 1oukA1 ALA 144 H -0.05 0.40 -0.65 -0.55 8.40 7.55 1oukA1 ALA 144 HA 0.00 0.15 0.82 -0.75 4.34 4.57 1oukA1 ALA 144 HB3 -0.12 0.01 0.05 -0.04 1.41 1.31 1oukA1 ASP 145 H 0.03 0.58 -0.16 -0.55 8.40 8.30 1oukA1 ASP 145 HA 0.03 -0.02 0.34 -0.75 4.63 4.23 1oukA1 ASP 145 HB2 0.05 0.18 -0.01 -0.04 2.71 2.89 1oukA1 ASP 145 HB3 0.03 -0.09 0.24 -0.04 2.70 2.83 1oukA1 ILE 146 H 0.05 0.37 -0.11 -0.55 8.25 8.00 1oukA1 ILE 146 HA 0.05 0.14 0.81 -0.75 4.18 4.43 1oukA1 ILE 146 HB -0.07 0.04 0.02 -0.04 1.89 1.83 1oukA1 ILE 146 HG12 -0.24 0.01 -0.15 -0.04 1.49 1.08 1oukA1 ILE 146 HG13 -0.16 0.08 -0.36 -0.04 1.21 0.73 1oukA1 ILE 146 HG23 -0.11 -0.02 -0.18 -0.04 0.93 0.57 1oukA1 ILE 146 HD13 -0.75 -0.00 -0.05 -0.04 0.88 0.03 1oukA1 ILE 147 H 0.11 0.26 0.04 -0.55 8.25 8.12 1oukA1 ILE 147 HA 0.23 0.11 0.85 -0.75 4.18 4.61 1oukA1 ILE 147 HB 0.16 0.08 0.00 -0.04 1.89 2.09 1oukA1 ILE 147 HG12 -0.03 -0.07 -0.15 -0.04 1.49 1.20 1oukA1 ILE 147 HG13 0.07 0.06 -0.40 -0.04 1.21 0.91 1oukA1 ILE 147 HG23 0.09 -0.03 -0.16 -0.04 0.93 0.79 1oukA1 ILE 147 HD13 0.17 0.00 -0.18 -0.04 0.88 0.83 1oukA1 HIS 148 H 0.31 0.11 0.10 -0.55 8.41 8.39 1oukA1 HIS 148 HA 0.13 0.17 0.39 -0.75 4.63 4.57 1oukA1 HIS 148 HB2 0.04 0.07 0.07 -0.04 3.26 3.40 1oukA1 HIS 148 HB3 0.01 -0.17 0.11 -0.04 3.20 3.11 1oukA1 HIS 148 HD2 -0.66 -0.03 -0.11 -0.04 6.97 6.12 1oukA1 HIS 148 HE1 -0.15 0.05 -0.08 -0.04 7.75 7.53 1oukA1 ARG 149 H 0.15 -0.01 -0.07 -0.55 8.46 7.98 1oukA1 ARG 149 HA -0.06 -0.07 0.24 -0.75 4.34 3.69 1oukA1 ARG 149 HB2 -0.02 0.39 0.27 -0.04 1.90 2.50 1oukA1 ARG 149 HB3 -0.14 -0.04 0.07 -0.04 1.80 1.65 1oukA1 ARG 149 HG2 -0.22 -0.08 -0.13 -0.04 1.67 1.19 1oukA1 ARG 149 HG3 0.03 -0.12 -0.69 -0.04 1.67 0.86 1oukA1 ARG 149 HD2 0.05 0.18 -0.09 -0.04 3.22 3.32 1oukA1 ARG 149 HD3 0.03 -0.03 -0.06 -0.04 3.22 3.12 1oukA1 ASP 150 H 0.58 0.09 -0.62 -0.55 8.40 7.89 1oukA1 ASP 150 HA 0.03 0.19 0.66 -0.75 4.63 4.76 1oukA1 ASP 150 HB2 0.07 0.04 -0.31 -0.04 2.71 2.46 1oukA1 ASP 150 HB3 0.18 0.05 0.01 -0.04 2.70 2.89 1oukA1 LEU 151 H -0.07 0.03 -0.06 -0.55 8.37 7.72 1oukA1 LEU 151 HA -0.53 0.11 0.49 -0.75 4.35 3.67 1oukA1 LEU 151 HB2 -0.11 -0.05 0.13 -0.04 1.64 1.57 1oukA1 LEU 151 HB3 -0.18 0.04 -0.11 -0.04 1.64 1.35 1oukA1 LEU 151 HG -0.35 -0.13 0.02 -0.04 1.64 1.15 1oukA1 LEU 151 HD13 -0.12 0.02 -0.03 -0.04 0.93 0.76 1oukA1 LEU 151 HD23 -0.53 0.04 0.01 -0.04 0.89 0.36 1oukA1 LYS 152 H -0.29 0.36 0.24 -0.55 8.42 8.18 1oukA1 LYS 152 HA -0.69 0.17 0.46 -0.75 4.32 3.51 1oukA1 LYS 152 HB2 -0.19 -0.14 -0.08 -0.04 1.87 1.42 1oukA1 LYS 152 HB3 -0.34 -0.02 0.06 -0.04 1.79 1.45 1oukA1 LYS 152 HG2 -0.03 0.07 -0.11 -0.04 1.46 1.34 1oukA1 LYS 152 HG3 -0.10 0.14 -0.76 -0.04 1.46 0.69 1oukA1 LYS 152 HD2 -0.04 -0.02 -0.11 -0.04 1.69 1.48 1oukA1 LYS 152 HD3 -0.08 0.10 -0.08 -0.04 1.68 1.58 1oukA1 LYS 152 HE2 -0.05 0.12 -0.09 -0.04 2.99 2.92 1oukA1 LYS 152 HE3 -0.07 -0.16 -0.10 -0.04 2.99 2.62 1oukA1 PRO 153 HA -0.17 0.13 0.43 -0.51 4.44 4.32 1oukA1 PRO 153 HB2 -0.09 0.01 -0.03 -0.04 2.28 2.13 1oukA1 PRO 153 HB3 -0.09 0.00 -0.03 -0.04 2.02 1.86 1oukA1 PRO 153 HG2 -0.11 0.10 -0.01 -0.04 2.03 1.97 1oukA1 PRO 153 HG3 -0.25 0.08 -0.02 -0.04 2.03 1.81 1oukA1 PRO 153 HD2 -0.55 0.12 0.15 -0.04 3.68 3.35 1oukA1 PRO 153 HD3 -1.38 0.20 0.13 -0.04 3.65 2.56 1oukA1 SER 154 H -0.15 0.15 -0.28 -0.55 8.46 7.64 1oukA1 SER 154 HA -0.06 0.03 0.47 -0.75 4.49 4.18 1oukA1 SER 154 HB2 -0.04 0.04 0.06 -0.04 3.95 3.97 1oukA1 SER 154 HB3 -0.05 -0.02 0.03 -0.04 3.93 3.85 1oukA1 ASN 155 H -0.14 0.28 -0.33 -0.55 8.53 7.80 1oukA1 ASN 155 HA -0.08 0.28 1.05 -0.75 4.76 5.25 1oukA1 ASN 155 HB2 -0.08 0.08 0.01 -0.04 2.88 2.85 1oukA1 ASN 155 HB3 -0.07 -0.03 -0.09 -0.04 2.79 2.56 1oukA1 ASN 155 HD21 -0.05 0.57 0.13 -0.04 7.03 7.64 1oukA1 ASN 155 HD22 0.00 -0.09 -0.03 -0.04 7.74 7.59 1oukA1 LEU 156 H -0.11 0.28 -0.41 -0.55 8.37 7.58 1oukA1 LEU 156 HA -0.11 0.29 0.98 -0.75 4.35 4.76 1oukA1 LEU 156 HB2 -0.11 -0.09 0.21 -0.04 1.64 1.60 1oukA1 LEU 156 HB3 -0.11 0.05 -0.02 -0.04 1.64 1.53 1oukA1 LEU 156 HG -0.19 0.10 -0.17 -0.04 1.64 1.34 1oukA1 LEU 156 HD13 -0.15 -0.03 -0.14 -0.04 0.93 0.57 1oukA1 LEU 156 HD23 -0.17 0.03 -0.02 -0.04 0.89 0.70 1oukA1 ALA 157 H -0.06 0.59 0.20 -0.55 8.40 8.58 1oukA1 ALA 157 HA -0.04 0.17 1.00 -0.75 4.34 4.71 1oukA1 ALA 157 HB3 -0.02 -0.01 -0.09 -0.04 1.41 1.25 1oukA1 VAL 158 H -0.02 0.84 0.35 -0.55 8.24 8.86 1oukA1 VAL 158 HA -0.03 0.37 0.91 -0.75 4.13 4.63 1oukA1 VAL 158 HB -0.02 -0.02 -0.15 -0.04 2.12 1.89 1oukA1 VAL 158 HG13 -0.02 0.05 -0.27 -0.04 0.97 0.69 1oukA1 VAL 158 HG23 -0.05 -0.01 -0.43 -0.04 0.95 0.42 1oukA1 ASN 159 H -0.01 0.52 0.19 -0.55 8.53 8.68 1oukA1 ASN 159 HA 0.00 0.01 0.74 -0.75 4.76 4.76 1oukA1 ASN 159 HB2 0.01 0.01 0.18 -0.04 2.88 3.04 1oukA1 ASN 159 HB3 -0.01 0.13 0.10 -0.04 2.79 2.97 1oukA1 ASN 159 HD21 0.02 0.04 -0.01 -0.04 7.03 7.03 1oukA1 ASN 159 HD22 -0.00 0.10 0.01 -0.04 7.74 7.82 1oukA1 GLU 160 H 0.01 0.17 0.17 -0.55 8.60 8.40 1oukA1 GLU 160 HA 0.00 0.12 0.35 -0.75 4.29 4.01 1oukA1 GLU 160 HB2 0.01 0.03 0.16 -0.04 2.09 2.25 1oukA1 GLU 160 HB3 0.01 -0.04 0.13 -0.04 1.99 2.05 1oukA1 GLU 160 HG2 0.00 0.03 -0.20 -0.04 2.34 2.13 1oukA1 GLU 160 HG3 0.00 0.03 0.04 -0.04 2.34 2.37 1oukA1 ASP 161 H 0.02 0.02 -0.31 -0.55 8.40 7.59 1oukA1 ASP 161 HA 0.02 0.15 0.43 -0.75 4.63 4.47 1oukA1 ASP 161 HB2 0.04 -0.06 0.03 -0.04 2.71 2.68 1oukA1 ASP 161 HB3 0.06 0.05 0.10 -0.04 2.70 2.88 1oukA1 CYS 162 H 0.02 0.62 -0.54 -0.55 8.50 8.05 1oukA1 CYS 162 HA 0.03 0.04 0.17 -0.75 4.58 4.06 1oukA1 CYS 162 HB2 0.13 0.28 -0.12 -0.04 2.97 3.23 1oukA1 CYS 162 HB3 0.26 -0.07 0.17 -0.04 2.97 3.29 1oukA1 GLU 163 H 0.05 -0.07 -0.34 -0.55 8.60 7.70 1oukA1 GLU 163 HA -0.03 0.12 0.50 -0.75 4.29 4.13 1oukA1 GLU 163 HB2 0.01 -0.17 0.06 -0.04 2.09 1.95 1oukA1 GLU 163 HB3 -0.01 0.12 -0.06 -0.04 1.99 1.99 1oukA1 GLU 163 HG2 0.10 0.07 -0.03 -0.04 2.34 2.44 1oukA1 GLU 163 HG3 0.13 0.04 -0.14 -0.04 2.34 2.33 1oukA1 LEU 164 H -0.17 0.15 0.16 -0.55 8.37 7.97 1oukA1 LEU 164 HA -0.07 0.39 1.19 -0.75 4.35 5.10 1oukA1 LEU 164 HB2 -0.13 -0.02 -0.16 -0.04 1.64 1.29 1oukA1 LEU 164 HB3 -0.18 -0.05 0.05 -0.04 1.64 1.42 1oukA1 LEU 164 HG -0.09 0.05 -0.16 -0.04 1.64 1.40 1oukA1 LEU 164 HD13 -0.12 -0.00 -0.10 -0.04 0.93 0.67 1oukA1 LEU 164 HD23 -0.11 -0.01 -0.51 -0.04 0.89 0.22 1oukA1 LYS 165 H -0.06 0.57 0.30 -0.55 8.42 8.68 1oukA1 LYS 165 HA -0.03 0.25 0.70 -0.75 4.32 4.48 1oukA1 LYS 165 HB2 -0.02 -0.11 -0.10 -0.04 1.87 1.60 1oukA1 LYS 165 HB3 0.01 -0.02 -0.35 -0.04 1.79 1.38 1oukA1 LYS 165 HG2 -0.03 0.37 -0.18 -0.04 1.46 1.58 1oukA1 LYS 165 HG3 -0.04 -0.10 -0.45 -0.04 1.46 0.83 1oukA1 LYS 165 HD2 -0.02 -0.11 -0.19 -0.04 1.69 1.33 1oukA1 LYS 165 HD3 0.00 -0.00 -0.26 -0.04 1.68 1.38 1oukA1 LYS 165 HE2 -0.07 0.27 -0.05 -0.04 2.99 3.10 1oukA1 LYS 165 HE3 -0.10 -0.09 -0.12 -0.04 2.99 2.63 1oukA1 ILE 166 H 0.00 0.56 0.23 -0.55 8.25 8.50 1oukA1 ILE 166 HA -0.10 0.11 0.91 -0.75 4.18 4.35 1oukA1 ILE 166 HB 0.08 -0.05 0.22 -0.04 1.89 2.09 1oukA1 ILE 166 HG12 -0.11 -0.07 0.01 -0.04 1.49 1.28 1oukA1 ILE 166 HG13 -0.06 0.26 0.09 -0.04 1.21 1.45 1oukA1 ILE 166 HG23 -0.14 -0.00 -0.08 -0.04 0.93 0.67 1oukA1 ILE 166 HD13 -0.05 -0.01 -0.05 -0.04 0.88 0.73 1oukA1 LEU 167 H -0.11 0.72 0.36 -0.55 8.37 8.79 1oukA1 LEU 167 HA -0.04 0.15 0.91 -0.75 4.35 4.61 1oukA1 LEU 167 HB2 -0.08 0.07 -0.04 -0.04 1.64 1.55 1oukA1 LEU 167 HB3 -0.07 -0.15 0.07 -0.04 1.64 1.45 1oukA1 LEU 167 HG -0.00 0.02 -0.16 -0.04 1.64 1.46 1oukA1 LEU 167 HD13 -0.04 -0.07 -0.49 -0.04 0.93 0.30 1oukA1 LEU 167 HD23 -0.03 -0.00 -0.14 -0.04 0.89 0.67 1oukA1 ASP 168 H -0.10 0.10 0.08 -0.55 8.40 7.93 1oukA1 ASP 168 HA -0.14 -0.01 0.35 -0.75 4.63 4.07 1oukA1 ASP 168 HB2 -0.01 0.22 -0.04 -0.04 2.71 2.83 1oukA1 ASP 168 HB3 -0.12 -0.01 0.13 -0.04 2.70 2.66 1oukA1 PHE 169 H 0.01 0.16 0.05 -0.55 8.34 8.02 1oukA1 PHE 169 HA -0.22 0.18 0.86 -0.75 4.62 4.68 1oukA1 PHE 169 HB2 -0.06 -0.01 0.01 -0.04 3.15 3.05 1oukA1 PHE 169 HB3 -0.08 0.06 -0.08 -0.04 3.06 2.92 1oukA1 PHE 169 HD2 -0.09 -0.01 -0.10 -0.04 7.28 7.04 1oukA1 PHE 169 HE2 0.01 -0.02 -0.15 -0.04 7.38 7.17 1oukA1 PHE 169 HZ 0.05 -0.03 -0.13 -0.04 7.32 7.16 1oukA1 GLY 170 H 0.04 0.22 0.08 -0.55 8.43 8.23 1oukA1 GLY 170 HA2 0.02 0.05 0.23 -0.51 4.01 3.80 1oukA1 GLY 170 HA3 0.03 0.06 0.21 -0.51 4.01 3.80 1oukA1 LEU 171 H -0.07 0.05 -0.38 -0.55 8.37 7.42 1oukA1 LEU 171 HA -0.06 0.10 0.54 -0.75 4.35 4.18 1oukA1 LEU 171 HB2 -0.10 0.03 -0.07 -0.04 1.64 1.46 1oukA1 LEU 171 HB3 -0.10 0.01 -0.03 -0.04 1.64 1.48 1oukA1 LEU 171 HG -0.12 -0.07 -0.19 -0.04 1.64 1.21 1oukA1 LEU 171 HD13 -0.20 -0.01 -0.06 -0.04 0.93 0.61 1oukA1 LEU 171 HD23 -0.10 0.02 -0.13 -0.04 0.89 0.64 1oukA1 ALA 172 H -0.07 0.04 0.09 -0.55 8.40 7.92 1oukA1 ALA 172 HA -0.10 0.03 0.33 -0.75 4.34 3.84 1oukA1 ALA 172 HB3 -0.10 -0.01 0.05 -0.04 1.41 1.32 1oukA1 ARG 173 H -0.08 0.03 0.11 -0.55 8.46 7.97 1oukA1 ARG 173 HA -0.03 0.12 0.40 -0.75 4.34 4.08 1oukA1 HIS 174 H 0.11 0.14 0.11 -0.55 8.41 8.22 1oukA1 HIS 174 HA -0.02 0.02 0.49 -0.75 4.63 4.36 1oukA1 HIS 174 HB2 -0.03 0.01 0.09 -0.04 3.26 3.30 1oukA1 HIS 174 HB3 -0.03 0.05 -0.11 -0.04 3.20 3.07 1oukA1 HIS 174 HD2 -0.03 0.03 -0.01 -0.04 6.97 6.91 1oukA1 HIS 174 HE1 -0.03 -0.05 -0.03 -0.04 7.75 7.60 1oukA1 THR 175 H 0.03 0.08 0.14 -0.55 8.28 7.98 1oukA1 THR 175 HA 0.01 0.14 0.37 -0.75 4.39 4.16 1oukA1 THR 175 HB 0.01 -0.03 0.15 -0.04 4.32 4.42 1oukA1 THR 175 HG23 -0.01 0.04 0.07 -0.04 1.22 1.29 1oukA1 ASP 176 H 0.01 0.16 0.16 -0.55 8.40 8.18 1oukA1 ASP 176 HA 0.03 0.18 0.41 -0.75 4.63 4.50 1oukA1 ASP 176 HB2 0.00 -0.04 0.16 -0.04 2.71 2.79 1oukA1 ASP 176 HB3 -0.00 0.03 -0.05 -0.04 2.70 2.64 1oukA1 ASP 177 H 0.01 0.03 -0.17 -0.55 8.40 7.73 1oukA1 ASP 177 HA 0.01 0.12 0.45 -0.75 4.63 4.47 1oukA1 ASP 177 HB2 0.01 -0.01 0.07 -0.04 2.71 2.74 1oukA1 ASP 177 HB3 0.01 -0.02 0.00 -0.04 2.70 2.66 1oukA1 GLU 178 H 0.03 0.03 -0.37 -0.55 8.60 7.75 1oukA1 GLU 178 HA -0.00 0.10 0.38 -0.75 4.29 4.02 1oukA1 GLU 178 HB2 0.10 0.03 0.05 -0.04 2.09 2.23 1oukA1 GLU 178 HB3 0.14 0.04 0.01 -0.04 1.99 2.13 1oukA1 GLU 178 HG2 0.04 0.05 0.03 -0.04 2.34 2.43 1oukA1 GLU 178 HG3 0.03 -0.07 -0.00 -0.04 2.34 2.26 1oukA1 MET 179 H 0.01 0.24 -0.67 -0.55 8.47 7.51 1oukA1 MET 179 HA -0.13 0.11 0.65 -0.75 4.52 4.40 1oukA1 MET 179 HB2 0.07 0.07 -0.02 -0.04 2.15 2.22 1oukA1 MET 179 HB3 -0.06 -0.02 0.07 -0.04 2.03 1.97 1oukA1 MET 179 HG2 -0.00 -0.05 -0.34 -0.04 2.63 2.20 1oukA1 MET 179 HG3 0.01 0.02 -0.12 -0.04 2.56 2.43 1oukA1 MET 179 HE3 -0.09 -0.01 0.01 -0.04 2.10 1.97 1oukA1 THR 180 H 0.01 0.31 -0.29 -0.55 8.28 7.76 1oukA1 THR 180 HA 0.13 0.02 0.68 -0.75 4.39 4.46 1oukA1 THR 180 HB 0.03 0.16 0.17 -0.04 4.32 4.63 1oukA1 THR 180 HG23 0.05 -0.04 -0.08 -0.04 1.22 1.11 1oukA1 GLY 181 H 0.10 -0.03 0.21 -0.55 8.43 8.16 1oukA1 GLY 181 HA2 0.11 0.20 0.47 -0.51 4.01 4.27 1oukA1 GLY 181 HA3 0.07 0.04 0.56 -0.51 4.01 4.17 1oukA1 TYR 182 H 0.21 0.10 0.12 -0.55 8.29 8.17 1oukA1 TYR 182 HA 0.29 0.35 0.60 -0.75 4.56 5.05 1oukA1 TYR 182 HB2 0.14 -0.03 0.16 -0.04 3.06 3.29 1oukA1 TYR 182 HB3 0.12 -0.03 0.23 -0.04 2.98 3.25 1oukA1 TYR 182 HD2 0.24 0.01 -0.13 -0.04 7.15 7.22 1oukA1 TYR 182 HE2 0.07 0.08 -0.05 -0.04 6.85 6.91 1oukA1 VAL 183 H -0.30 0.48 -0.26 -0.55 8.24 7.60 1oukA1 VAL 183 HA -0.70 0.19 1.01 -0.75 4.13 3.88 1oukA1 VAL 183 HB -0.37 -0.14 -0.03 -0.04 2.12 1.54 1oukA1 VAL 183 HG13 -0.13 0.01 -0.26 -0.04 0.97 0.55 1oukA1 VAL 183 HG23 -0.27 0.02 -0.35 -0.04 0.95 0.30 1oukA1 ALA 184 H -0.98 0.23 0.13 -0.55 8.40 7.24 1oukA1 ALA 184 HA -1.51 0.08 0.40 -0.75 4.34 2.56 1oukA1 ALA 184 HB3 -0.24 0.02 0.09 -0.04 1.41 1.24 1oukA1 THR 185 H -0.45 0.10 -0.41 -0.55 8.28 6.97 1oukA1 THR 185 HA -0.21 0.05 0.34 -0.75 4.39 3.82 1oukA1 THR 185 HB -0.42 0.01 -0.04 -0.04 4.32 3.83 1oukA1 THR 185 HG23 -0.21 -0.03 0.01 -0.04 1.22 0.95 1oukA1 ARG 186 H -0.46 0.37 -0.35 -0.55 8.46 7.46 1oukA1 ARG 186 HA -0.13 0.20 0.94 -0.75 4.34 4.59 1oukA1 ARG 186 HB2 -0.25 0.01 -0.02 -0.04 1.90 1.60 1oukA1 ARG 186 HB3 -0.21 0.07 -0.01 -0.04 1.80 1.61 1oukA1 ARG 186 HG2 -0.18 -0.06 0.10 -0.04 1.67 1.49 1oukA1 ARG 186 HG3 -0.24 -0.00 0.08 -0.04 1.67 1.46 1oukA1 ARG 186 HD2 -0.87 -0.07 0.01 -0.04 3.22 2.25 1oukA1 ARG 186 HD3 -0.75 0.28 0.07 -0.04 3.22 2.77 1oukA1 TRP 187 H -0.23 0.13 -0.05 -0.55 7.97 7.27 1oukA1 TRP 187 HA -0.11 0.13 0.32 -0.75 4.62 4.21 1oukA1 TRP 187 HB2 -0.53 -0.00 0.07 -0.04 3.23 2.73 1oukA1 TRP 187 HB3 -0.42 -0.06 0.00 -0.04 3.23 2.71 1oukA1 TRP 187 HD1 -0.12 -0.02 0.02 -0.04 7.22 7.05 1oukA1 TRP 187 HE1 -0.20 0.50 -0.09 -0.04 10.20 10.37 1oukA1 TRP 187 HE3 -0.19 -0.00 -0.03 -0.04 7.59 7.33 1oukA1 TRP 187 HZ2 -2.12 0.06 -0.30 -0.04 7.44 5.04 1oukA1 TRP 187 HZ3 -0.13 -0.00 -0.04 -0.04 7.13 6.92 1oukA1 TRP 187 HH2 -0.54 0.04 -0.08 -0.04 7.19 6.56 1oukA1 TYR 188 H 0.24 0.12 -0.45 -0.55 8.29 7.64 1oukA1 TYR 188 HA 0.25 0.22 0.87 -0.75 4.56 5.14 1oukA1 TYR 188 HB2 0.05 0.11 0.03 -0.04 3.06 3.20 1oukA1 TYR 188 HB3 0.08 -0.03 0.15 -0.04 2.98 3.15 1oukA1 TYR 188 HD2 0.04 0.10 -0.05 -0.04 7.15 7.20 1oukA1 TYR 188 HE2 0.07 0.02 -0.08 -0.04 6.85 6.82 1oukA1 ARG 189 H 0.12 0.42 -0.25 -0.55 8.46 8.20 1oukA1 ARG 189 HA 0.09 0.08 0.66 -0.75 4.34 4.42 1oukA1 ARG 189 HB2 -0.08 0.04 0.02 -0.04 1.90 1.83 1oukA1 ARG 189 HB3 -0.10 -0.07 0.02 -0.04 1.80 1.61 1oukA1 ARG 189 HG2 0.00 -0.02 -0.10 -0.04 1.67 1.51 1oukA1 ARG 189 HG3 -0.03 0.03 0.04 -0.04 1.67 1.66 1oukA1 ARG 189 HD2 -0.10 0.05 0.07 -0.04 3.22 3.19 1oukA1 ARG 189 HD3 -0.09 -0.04 -0.03 -0.04 3.22 3.02 1oukA1 ALA 190 H -0.10 0.09 0.18 -0.55 8.40 8.01 1oukA1 ALA 190 HA -1.61 0.21 0.43 -0.75 4.34 2.61 1oukA1 ALA 190 HB3 -0.31 0.00 0.17 -0.04 1.41 1.23 1oukA1 PRO 191 HA -0.62 0.10 0.43 -0.51 4.44 3.84 1oukA1 PRO 191 HB2 -1.33 0.02 0.00 -0.04 2.28 0.93 1oukA1 PRO 191 HB3 -0.60 0.11 0.10 -0.04 2.02 1.59 1oukA1 PRO 191 HG2 -0.80 -0.06 0.12 -0.04 2.03 1.25 1oukA1 PRO 191 HG3 -0.71 0.13 0.06 -0.04 2.03 1.46 1oukA1 PRO 191 HD2 -1.82 0.08 0.21 -0.04 3.68 2.11 1oukA1 PRO 191 HD3 -1.68 0.25 0.17 -0.04 3.65 2.34 1oukA1 GLU 192 H -0.67 0.19 -0.18 -0.55 8.60 7.40 1oukA1 GLU 192 HA -0.81 0.03 0.29 -0.75 4.29 3.05 1oukA1 GLU 192 HB2 0.05 -0.02 0.04 -0.04 2.09 2.11 1oukA1 GLU 192 HB3 -0.01 0.09 0.09 -0.04 1.99 2.11 1oukA1 GLU 192 HG2 -0.14 -0.01 -0.07 -0.04 2.34 2.08 1oukA1 GLU 192 HG3 0.03 -0.03 -0.03 -0.04 2.34 2.27 1oukA1 ILE 193 H -0.33 0.30 -0.34 -0.55 8.25 7.34 1oukA1 ILE 193 HA -0.08 0.16 1.04 -0.75 4.18 4.56 1oukA1 ILE 193 HB -0.14 0.07 0.07 -0.04 1.89 1.84 1oukA1 ILE 193 HG12 -0.22 -0.14 0.09 -0.04 1.49 1.17 1oukA1 ILE 193 HG13 -0.20 0.15 -0.04 -0.04 1.21 1.08 1oukA1 ILE 193 HG23 -0.13 -0.01 0.03 -0.04 0.93 0.78 1oukA1 ILE 193 HD13 -0.23 -0.01 0.06 -0.04 0.88 0.65 1oukA1 MET 194 H -0.36 0.37 -0.02 -0.55 8.47 7.92 1oukA1 MET 194 HA -0.12 0.09 0.48 -0.75 4.52 4.22 1oukA1 MET 194 HB2 -0.22 0.08 -0.04 -0.04 2.15 1.93 1oukA1 MET 194 HB3 -0.31 -0.01 0.09 -0.04 2.03 1.76 1oukA1 MET 194 HG2 -0.04 -0.06 -0.17 -0.04 2.63 2.32 1oukA1 MET 194 HG3 -0.18 -0.00 0.10 -0.04 2.56 2.43 1oukA1 MET 194 HE3 -0.09 -0.03 -0.06 -0.04 2.10 1.87 1oukA1 LEU 195 H -0.37 0.30 -0.26 -0.55 8.37 7.49 1oukA1 LEU 195 HA -0.00 0.19 0.76 -0.75 4.35 4.55 1oukA1 LEU 195 HB2 -0.27 0.01 -0.05 -0.04 1.64 1.29 1oukA1 LEU 195 HB3 0.14 -0.03 0.09 -0.04 1.64 1.80 1oukA1 LEU 195 HG -0.03 0.00 -0.42 -0.04 1.64 1.15 1oukA1 LEU 195 HD13 0.05 0.01 -0.06 -0.04 0.93 0.88 1oukA1 LEU 195 HD23 0.10 -0.01 -0.08 -0.04 0.89 0.86 1oukA1 ASN 196 H -0.11 0.14 -0.40 -0.55 8.53 7.61 1oukA1 ASN 196 HA -0.01 0.15 0.47 -0.75 4.76 4.62 1oukA1 ASN 196 HB2 0.02 0.03 -0.18 -0.04 2.88 2.71 1oukA1 ASN 196 HB3 0.02 -0.04 0.18 -0.04 2.79 2.91 1oukA1 ASN 196 HD21 -0.00 0.00 -0.02 -0.04 7.03 6.98 1oukA1 ASN 196 HD22 -0.00 -0.03 -0.10 -0.04 7.74 7.57 1oukA1 TRP 197 H 0.02 0.32 0.07 -0.55 7.97 7.83 1oukA1 TRP 197 HA -0.00 0.05 0.42 -0.75 4.62 4.33 1oukA1 TRP 197 HB2 -0.02 -0.07 0.15 -0.04 3.23 3.25 1oukA1 TRP 197 HB3 -0.01 -0.00 -0.04 -0.04 3.23 3.13 1oukA1 TRP 197 HD1 0.01 0.09 -0.23 -0.04 7.22 7.04 1oukA1 TRP 197 HE1 0.03 0.02 -0.10 -0.04 10.20 10.11 1oukA1 TRP 197 HE3 -0.05 -0.03 -0.08 -0.04 7.59 7.39 1oukA1 TRP 197 HZ2 -0.03 0.03 -0.07 -0.04 7.44 7.34 1oukA1 TRP 197 HZ3 -0.09 0.03 -0.07 -0.04 7.13 6.96 1oukA1 TRP 197 HH2 -0.08 0.06 -0.06 -0.04 7.19 7.07 1oukA1 MET 198 H 0.18 0.28 0.04 -0.55 8.47 8.42 1oukA1 MET 198 HA 0.08 0.11 0.66 -0.75 4.52 4.62 1oukA1 MET 198 HB2 0.09 0.01 0.21 -0.04 2.15 2.42 1oukA1 MET 198 HB3 0.13 0.05 -0.17 -0.04 2.03 2.01 1oukA1 MET 198 HG2 0.13 -0.10 -0.62 -0.04 2.63 2.00 1oukA1 MET 198 HG3 0.11 0.16 -0.19 -0.04 2.56 2.59 1oukA1 MET 198 HE3 0.09 0.04 -0.07 -0.04 2.10 2.12 1oukA1 HIS 199 H 0.11 0.18 0.14 -0.55 8.41 8.29 1oukA1 HIS 199 HA -0.11 0.05 0.58 -0.75 4.63 4.40 1oukA1 HIS 199 HB2 -0.05 -0.03 0.20 -0.04 3.26 3.34 1oukA1 HIS 199 HB3 -0.10 0.05 0.14 -0.04 3.20 3.24 1oukA1 HIS 199 HD2 -0.06 -0.02 0.04 -0.04 6.97 6.89 1oukA1 HIS 199 HE1 -0.22 0.01 0.02 -0.04 7.75 7.51 1oukA1 TYR 200 H -0.08 0.14 0.21 -0.55 8.29 8.01 1oukA1 TYR 200 HA 0.05 0.01 0.35 -0.75 4.56 4.22 1oukA1 TYR 200 HB2 0.00 -0.08 0.13 -0.04 3.06 3.08 1oukA1 TYR 200 HB3 -0.02 0.03 0.06 -0.04 2.98 3.02 1oukA1 TYR 200 HD2 -0.00 0.04 -0.22 -0.04 7.15 6.92 1oukA1 TYR 200 HE2 0.02 0.01 -0.06 -0.04 6.85 6.77 1oukA1 ASN 201 H 0.23 0.08 0.19 -0.55 8.53 8.49 1oukA1 ASN 201 HA 0.10 0.27 0.72 -0.75 4.76 5.10 1oukA1 ASN 201 HB2 0.03 -0.02 0.17 -0.04 2.88 3.01 1oukA1 ASN 201 HB3 0.04 0.17 -0.10 -0.04 2.79 2.86 1oukA1 ASN 201 HD21 0.06 0.11 -0.15 -0.04 7.03 7.01 1oukA1 ASN 201 HD22 0.04 0.09 -0.05 -0.04 7.74 7.77 1oukA1 GLN 202 H -0.02 0.27 0.14 -0.55 8.47 8.31 1oukA1 GLN 202 HA -0.07 0.06 0.34 -0.75 4.36 3.94 1oukA1 GLN 202 HB2 -1.27 -0.00 0.15 -0.04 2.15 0.99 1oukA1 GLN 202 HB3 -0.32 0.10 0.08 -0.04 2.02 1.85 1oukA1 GLN 202 HG2 -0.10 -0.03 0.13 -0.04 2.40 2.36 1oukA1 GLN 202 HG3 -0.18 -0.00 -0.04 -0.04 2.39 2.13 1oukA1 GLN 202 HE21 -0.01 0.22 0.10 -0.04 6.97 7.24 1oukA1 GLN 202 HE22 -0.10 -0.04 0.03 -0.04 7.69 7.54 1oukA1 THR 203 H 0.03 0.15 -0.30 -0.55 8.28 7.61 1oukA1 THR 203 HA 0.10 0.08 0.55 -0.75 4.39 4.36 1oukA1 THR 203 HB 0.12 0.05 0.14 -0.04 4.32 4.59 1oukA1 THR 203 HG23 0.08 0.06 -0.01 -0.04 1.22 1.30 1oukA1 VAL 204 H 0.07 0.42 -0.31 -0.55 8.24 7.87 1oukA1 VAL 204 HA 0.07 0.06 0.44 -0.75 4.13 3.95 1oukA1 VAL 204 HB -0.06 -0.02 0.08 -0.04 2.12 2.08 1oukA1 VAL 204 HG13 -0.03 0.01 0.11 -0.04 0.97 1.02 1oukA1 VAL 204 HG23 -0.05 0.05 -0.02 -0.04 0.95 0.89 1oukA1 ASP 205 H 0.12 0.37 -0.20 -0.55 8.40 8.14 1oukA1 ASP 205 HA 0.10 0.05 0.48 -0.75 4.63 4.51 1oukA1 ASP 205 HB2 0.31 0.17 0.15 -0.04 2.71 3.30 1oukA1 ASP 205 HB3 0.12 0.03 0.01 -0.04 2.70 2.81 1oukA1 ILE 206 H 0.17 0.18 -0.18 -0.55 8.25 7.88 1oukA1 ILE 206 HA 0.09 0.01 0.40 -0.75 4.18 3.92 1oukA1 ILE 206 HB 0.16 0.17 0.13 -0.04 1.89 2.31 1oukA1 ILE 206 HG12 0.17 -0.13 0.13 -0.04 1.49 1.62 1oukA1 ILE 206 HG13 0.12 0.36 0.13 -0.04 1.21 1.78 1oukA1 ILE 206 HG23 0.08 0.05 -0.09 -0.04 0.93 0.93 1oukA1 ILE 206 HD13 0.10 -0.06 -0.10 -0.04 0.88 0.78 1oukA1 TRP 207 H 0.32 0.35 -0.19 -0.55 7.97 7.91 1oukA1 TRP 207 HA 0.08 0.11 0.36 -0.75 4.62 4.42 1oukA1 TRP 207 HB2 0.05 0.05 0.13 -0.04 3.23 3.42 1oukA1 TRP 207 HB3 0.04 0.13 0.15 -0.04 3.23 3.50 1oukA1 TRP 207 HD1 0.08 0.14 -0.58 -0.04 7.22 6.82 1oukA1 TRP 207 HE1 0.16 0.12 -0.23 -0.04 10.20 10.21 1oukA1 TRP 207 HE3 0.08 0.14 -0.03 -0.04 7.59 7.75 1oukA1 TRP 207 HZ2 -0.26 0.03 -0.05 -0.04 7.44 7.11 1oukA1 TRP 207 HZ3 0.11 -0.00 -0.64 -0.04 7.13 6.56 1oukA1 TRP 207 HH2 0.04 0.06 -0.12 -0.04 7.19 7.12 1oukA1 SER 208 H 0.26 0.24 -0.30 -0.55 8.46 8.11 1oukA1 SER 208 HA 0.24 0.15 0.44 -0.75 4.49 4.57 1oukA1 SER 208 HB2 0.07 0.09 0.20 -0.04 3.95 4.27 1oukA1 SER 208 HB3 0.05 -0.01 -0.00 -0.04 3.93 3.93 1oukA1 VAL 209 H 0.04 0.45 -0.10 -0.55 8.24 8.07 1oukA1 VAL 209 HA -0.04 -0.02 0.37 -0.75 4.13 3.68 1oukA1 VAL 209 HB -0.00 0.17 0.12 -0.04 2.12 2.37 1oukA1 VAL 209 HG13 -0.02 -0.02 -0.10 -0.04 0.97 0.79 1oukA1 VAL 209 HG23 -0.03 0.03 -0.01 -0.04 0.95 0.89 1oukA1 GLY 210 H -0.09 0.51 -0.40 -0.55 8.43 7.90 1oukA1 GLY 210 HA2 -0.15 -0.03 0.38 -0.51 4.01 3.70 1oukA1 GLY 210 HA3 -0.24 0.10 0.27 -0.51 4.01 3.62 1oukA1 CYS 211 H -0.16 0.49 -0.14 -0.55 8.50 8.14 1oukA1 CYS 211 HA -0.24 -0.00 0.38 -0.75 4.58 3.96 1oukA1 CYS 211 HB2 0.22 0.15 0.20 -0.04 2.97 3.50 1oukA1 CYS 211 HB3 0.08 -0.11 0.03 -0.04 2.97 2.92 1oukA1 ILE 212 H 0.03 0.63 -0.21 -0.55 8.25 8.15 1oukA1 ILE 212 HA 0.11 -0.02 0.34 -0.75 4.18 3.86 1oukA1 ILE 212 HB -0.05 0.09 0.12 -0.04 1.89 2.01 1oukA1 ILE 212 HG12 -0.26 -0.13 -0.13 -0.04 1.49 0.93 1oukA1 ILE 212 HG13 0.01 0.14 -0.03 -0.04 1.21 1.30 1oukA1 ILE 212 HG23 -0.07 -0.03 -0.18 -0.04 0.93 0.61 1oukA1 ILE 212 HD13 -0.13 -0.03 -0.36 -0.04 0.88 0.32 1oukA1 MET 213 H -0.06 0.82 0.01 -0.55 8.47 8.69 1oukA1 MET 213 HA -0.03 -0.03 0.32 -0.75 4.52 4.03 1oukA1 MET 213 HB2 -0.04 0.06 0.10 -0.04 2.15 2.23 1oukA1 MET 213 HB3 -0.14 0.09 0.10 -0.04 2.03 2.05 1oukA1 MET 213 HG2 -0.14 -0.03 -0.19 -0.04 2.63 2.24 1oukA1 MET 213 HG3 0.02 -0.03 -0.01 -0.04 2.56 2.49 1oukA1 MET 213 HE3 -0.44 -0.00 -0.03 -0.04 2.10 1.59 1oukA1 ALA 214 H -0.17 0.61 -0.23 -0.55 8.40 8.07 1oukA1 ALA 214 HA -0.30 -0.02 0.41 -0.75 4.34 3.68 1oukA1 ALA 214 HB3 -0.19 0.04 0.07 -0.04 1.41 1.29 1oukA1 GLU 215 H -0.05 0.42 -0.25 -0.55 8.60 8.17 1oukA1 GLU 215 HA -0.03 0.22 0.43 -0.75 4.29 4.15 1oukA1 GLU 215 HB2 0.05 -0.00 0.12 -0.04 2.09 2.21 1oukA1 GLU 215 HB3 0.05 0.18 0.15 -0.04 1.99 2.33 1oukA1 GLU 215 HG2 0.05 -0.01 -0.26 -0.04 2.34 2.08 1oukA1 GLU 215 HG3 0.02 -0.05 -0.26 -0.04 2.34 2.01 1oukA1 LEU 216 H -0.02 0.43 -0.22 -0.55 8.37 8.02 1oukA1 LEU 216 HA 0.02 0.04 0.46 -0.75 4.35 4.11 1oukA1 LEU 216 HB2 0.01 0.12 0.04 -0.04 1.64 1.77 1oukA1 LEU 216 HB3 0.03 -0.09 -0.01 -0.04 1.64 1.54 1oukA1 LEU 216 HG -0.00 0.20 -0.08 -0.04 1.64 1.72 1oukA1 LEU 216 HD13 0.01 -0.03 -0.10 -0.04 0.93 0.78 1oukA1 LEU 216 HD23 0.01 -0.02 -0.09 -0.04 0.89 0.75 1oukA1 LEU 217 H -0.04 0.35 -0.22 -0.55 8.37 7.91 1oukA1 LEU 217 HA 0.01 0.06 0.58 -0.75 4.35 4.23 1oukA1 LEU 217 HB2 -0.10 0.08 0.15 -0.04 1.64 1.72 1oukA1 LEU 217 HB3 -0.03 -0.05 -0.00 -0.04 1.64 1.51 1oukA1 LEU 217 HG -0.07 0.20 0.00 -0.04 1.64 1.73 1oukA1 LEU 217 HD13 -0.25 -0.04 -0.09 -0.04 0.93 0.51 1oukA1 LEU 217 HD23 0.02 -0.02 -0.05 -0.04 0.89 0.80 1oukA1 THR 218 H 0.00 0.54 0.00 -0.55 8.28 8.28 1oukA1 THR 218 HA 0.03 0.18 0.79 -0.75 4.39 4.63 1oukA1 THR 218 HB 0.00 -0.02 0.04 -0.04 4.32 4.30 1oukA1 THR 218 HG23 0.16 0.01 -0.03 -0.04 1.22 1.33 1oukA1 GLY 219 H 0.00 0.52 -0.03 -0.55 8.43 8.38 1oukA1 GLY 219 HA2 0.01 0.01 0.33 -0.51 4.01 3.85 1oukA1 GLY 219 HA3 0.01 0.09 0.59 -0.51 4.01 4.19 1oukA1 ARG 220 H -0.02 0.11 -0.16 -0.55 8.46 7.83 1oukA1 ARG 220 HA -0.04 0.15 0.89 -0.75 4.34 4.58 1oukA1 ARG 220 HB2 -0.08 0.00 -0.16 -0.04 1.90 1.63 1oukA1 ARG 220 HB3 -0.09 -0.00 -0.03 -0.04 1.80 1.64 1oukA1 ARG 220 HG2 -0.03 0.12 -0.53 -0.04 1.67 1.20 1oukA1 ARG 220 HG3 -0.05 -0.02 -0.13 -0.04 1.67 1.44 1oukA1 ARG 220 HD2 -0.03 -0.08 -0.03 -0.04 3.22 3.03 1oukA1 ARG 220 HD3 -0.02 0.23 -0.06 -0.04 3.22 3.33 1oukA1 THR 221 H -0.14 0.12 0.07 -0.55 8.28 7.78 1oukA1 THR 221 HA -0.16 0.00 0.35 -0.75 4.39 3.83 1oukA1 THR 221 HB -0.53 0.04 0.02 -0.04 4.32 3.81 1oukA1 THR 221 HG23 -0.80 -0.04 -0.24 -0.04 1.22 0.10 1oukA1 LEU 222 H -0.28 0.11 0.16 -0.55 8.37 7.81 1oukA1 LEU 222 HA -0.33 0.12 0.35 -0.75 4.35 3.74 1oukA1 LEU 222 HB2 -0.35 0.03 0.13 -0.04 1.64 1.41 1oukA1 LEU 222 HB3 -0.63 -0.05 0.15 -0.04 1.64 1.07 1oukA1 LEU 222 HG -2.00 0.03 -0.20 -0.04 1.64 -0.57 1oukA1 LEU 222 HD13 -0.28 -0.00 -0.01 -0.04 0.93 0.60 1oukA1 LEU 222 HD23 -0.62 -0.00 -0.07 -0.04 0.89 0.16 1oukA1 PHE 223 H -0.32 0.06 -0.14 -0.55 8.34 7.39 1oukA1 PHE 223 HA -0.15 0.25 0.77 -0.75 4.62 4.74 1oukA1 PHE 223 HB2 -0.04 0.13 0.20 -0.04 3.15 3.39 1oukA1 PHE 223 HB3 -0.01 -0.03 0.09 -0.04 3.06 3.07 1oukA1 PHE 223 HD2 0.08 0.09 -0.11 -0.04 7.28 7.29 1oukA1 PHE 223 HE2 -0.09 0.03 -0.05 -0.04 7.38 7.22 1oukA1 PHE 223 HZ -0.02 0.01 -0.04 -0.04 7.32 7.24 1oukA1 PRO 224 HA -2.01 0.06 0.39 -0.51 4.44 2.37 1oukA1 PRO 224 HB2 -0.12 -0.01 0.14 -0.04 2.28 2.25 1oukA1 PRO 224 HB3 -0.86 -0.02 0.02 -0.04 2.02 1.11 1oukA1 PRO 224 HG2 -0.22 0.04 -0.03 -0.04 2.03 1.78 1oukA1 PRO 224 HG3 -0.47 0.02 -0.14 -0.04 2.03 1.41 1oukA1 PRO 224 HD2 -0.13 0.06 -0.09 -0.04 3.68 3.48 1oukA1 PRO 224 HD3 -0.23 0.37 -0.71 -0.04 3.65 3.04 1oukA1 GLY 225 H -0.05 0.54 0.02 -0.55 8.43 8.39 1oukA1 GLY 225 HA2 0.12 0.00 0.25 -0.51 4.01 3.88 1oukA1 GLY 225 HA3 0.17 0.03 0.25 -0.51 4.01 3.95 1oukA1 THR 226 H 0.18 0.06 0.11 -0.55 8.28 8.08 1oukA1 THR 226 HA 0.52 0.17 0.51 -0.75 4.39 4.84 1oukA1 THR 226 HB 0.12 -0.03 0.09 -0.04 4.32 4.46 1oukA1 THR 226 HG23 0.03 0.04 -0.01 -0.04 1.22 1.24 1oukA1 ASP 227 H 0.16 0.19 -0.11 -0.55 8.40 8.08 1oukA1 ASP 227 HA 0.12 0.15 0.40 -0.75 4.63 4.56 1oukA1 ASP 227 HB2 0.13 -0.02 0.23 -0.04 2.71 3.01 1oukA1 ASP 227 HB3 0.11 0.25 -0.05 -0.04 2.70 2.96 1oukA1 HIS 228 H 0.37 0.18 0.17 -0.55 8.41 8.58 1oukA1 HIS 228 HA 0.02 0.19 0.37 -0.75 4.63 4.46 1oukA1 HIS 228 HB2 -0.01 -0.09 0.16 -0.04 3.26 3.28 1oukA1 HIS 228 HB3 -0.02 0.08 -0.03 -0.04 3.20 3.18 1oukA1 HIS 228 HD2 -0.05 0.26 0.08 -0.04 6.97 7.21 1oukA1 HIS 228 HE1 -0.03 0.03 -0.14 -0.04 7.75 7.57 1oukA1 ILE 229 H 0.12 0.10 -0.03 -0.55 8.25 7.89 1oukA1 ILE 229 HA 0.12 0.14 0.44 -0.75 4.18 4.13 1oukA1 ILE 229 HB 0.06 -0.07 0.07 -0.04 1.89 1.91 1oukA1 ILE 229 HG12 -0.00 -0.08 0.06 -0.04 1.49 1.42 1oukA1 ILE 229 HG13 -0.05 0.06 0.02 -0.04 1.21 1.20 1oukA1 ILE 229 HG23 0.11 0.03 -0.16 -0.04 0.93 0.87 1oukA1 ILE 229 HD13 -0.15 0.03 -0.02 -0.04 0.88 0.70 1oukA1 ASP 230 H 0.09 0.04 -0.24 -0.55 8.40 7.74 1oukA1 ASP 230 HA 0.07 0.13 0.36 -0.75 4.63 4.44 1oukA1 ASP 230 HB2 0.08 0.04 0.05 -0.04 2.71 2.84 1oukA1 ASP 230 HB3 0.10 -0.15 0.10 -0.04 2.70 2.71 1oukA1 GLN 231 H 0.08 0.40 -0.29 -0.55 8.47 8.11 1oukA1 GLN 231 HA 0.05 0.02 0.37 -0.75 4.36 4.05 1oukA1 GLN 231 HB2 0.09 -0.02 0.11 -0.04 2.15 2.29 1oukA1 GLN 231 HB3 0.01 0.14 0.08 -0.04 2.02 2.21 1oukA1 GLN 231 HG2 -0.02 0.01 -0.11 -0.04 2.40 2.23 1oukA1 GLN 231 HG3 0.08 -0.04 0.06 -0.04 2.39 2.45 1oukA1 GLN 231 HE21 0.14 0.36 -0.04 -0.04 6.97 7.38 1oukA1 GLN 231 HE22 0.11 -0.01 -0.01 -0.04 7.69 7.73 1oukA1 LEU 232 H 0.05 0.40 -0.16 -0.55 8.37 8.11 1oukA1 LEU 232 HA -0.04 0.03 0.43 -0.75 4.35 4.01 1oukA1 LEU 232 HB2 0.09 0.02 0.10 -0.04 1.64 1.81 1oukA1 LEU 232 HB3 0.14 0.08 0.16 -0.04 1.64 1.99 1oukA1 LEU 232 HG 0.14 0.01 -0.16 -0.04 1.64 1.59 1oukA1 LEU 232 HD13 0.17 -0.01 0.03 -0.04 0.93 1.08 1oukA1 LEU 232 HD23 0.36 -0.01 -0.04 -0.04 0.89 1.17 1oukA1 LYS 233 H 0.06 0.47 -0.25 -0.55 8.42 8.15 1oukA1 LYS 233 HA 0.04 0.03 0.38 -0.75 4.32 4.03 1oukA1 LYS 233 HB2 0.05 0.12 0.18 -0.04 1.87 2.18 1oukA1 LYS 233 HB3 0.04 -0.01 -0.01 -0.04 1.79 1.77 1oukA1 LYS 233 HG2 0.06 0.00 -0.01 -0.04 1.46 1.47 1oukA1 LYS 233 HG3 0.10 0.05 0.02 -0.04 1.46 1.59 1oukA1 LYS 233 HD2 0.07 -0.06 -0.08 -0.04 1.69 1.58 1oukA1 LYS 233 HD3 0.05 0.01 -0.03 -0.04 1.68 1.67 1oukA1 LYS 233 HE2 0.08 0.03 -0.04 -0.04 2.99 3.02 1oukA1 LYS 233 HE3 0.16 -0.01 -0.07 -0.04 2.99 3.02 1oukA1 LEU 234 H 0.03 0.45 -0.08 -0.55 8.37 8.22 1oukA1 LEU 234 HA 0.05 0.03 0.36 -0.75 4.35 4.04 1oukA1 LEU 234 HB2 0.06 0.09 0.03 -0.04 1.64 1.78 1oukA1 LEU 234 HB3 0.19 0.05 0.00 -0.04 1.64 1.84 1oukA1 LEU 234 HG 0.05 0.11 -0.03 -0.04 1.64 1.73 1oukA1 LEU 234 HD13 0.04 0.02 -0.33 -0.04 0.93 0.62 1oukA1 LEU 234 HD23 0.03 -0.00 -0.03 -0.04 0.89 0.84 1oukA1 ILE 235 H -0.12 0.39 -0.42 -0.55 8.25 7.54 1oukA1 ILE 235 HA -0.56 0.06 0.51 -0.75 4.18 3.43 1oukA1 ILE 235 HB -0.18 0.10 0.20 -0.04 1.89 1.96 1oukA1 ILE 235 HG12 -1.88 -0.05 -0.01 -0.04 1.49 -0.48 1oukA1 ILE 235 HG13 -0.50 0.29 0.08 -0.04 1.21 1.03 1oukA1 ILE 235 HG23 -0.03 -0.02 -0.16 -0.04 0.93 0.68 1oukA1 ILE 235 HD13 -0.23 -0.03 -0.05 -0.04 0.88 0.53 1oukA1 LEU 236 H 0.01 0.67 0.04 -0.55 8.37 8.54 1oukA1 LEU 236 HA 0.10 0.12 0.30 -0.75 4.35 4.11 1oukA1 LEU 236 HB2 0.04 0.05 -0.04 -0.04 1.64 1.65 1oukA1 LEU 236 HB3 0.05 -0.04 -0.17 -0.04 1.64 1.44 1oukA1 LEU 236 HG 0.07 0.26 0.07 -0.04 1.64 1.99 1oukA1 LEU 236 HD13 0.06 -0.03 -0.05 -0.04 0.93 0.86 1oukA1 LEU 236 HD23 0.15 -0.02 -0.06 -0.04 0.89 0.92 1oukA1 ARG 237 H 0.05 0.35 -0.52 -0.55 8.46 7.78 1oukA1 ARG 237 HA 0.05 0.03 0.40 -0.75 4.34 4.07 1oukA1 ARG 237 HB2 0.03 -0.02 0.04 -0.04 1.90 1.91 1oukA1 ARG 237 HB3 0.05 0.11 0.11 -0.04 1.80 2.04 1oukA1 ARG 237 HG2 0.02 -0.00 -0.12 -0.04 1.67 1.52 1oukA1 ARG 237 HG3 0.03 0.00 -0.13 -0.04 1.67 1.53 1oukA1 ARG 237 HD2 0.02 -0.01 -0.02 -0.04 3.22 3.17 1oukA1 ARG 237 HD3 0.02 -0.03 -0.04 -0.04 3.22 3.12 1oukA1 LEU 238 H 0.12 0.33 -0.20 -0.55 8.37 8.07 1oukA1 LEU 238 HA 0.06 0.04 0.59 -0.75 4.35 4.29 1oukA1 LEU 238 HB2 0.10 0.02 0.10 -0.04 1.64 1.82 1oukA1 LEU 238 HB3 0.27 0.11 0.17 -0.04 1.64 2.16 1oukA1 LEU 238 HG 0.06 0.01 -0.32 -0.04 1.64 1.35 1oukA1 LEU 238 HD13 -0.48 -0.03 -0.03 -0.04 0.93 0.36 1oukA1 LEU 238 HD23 -0.07 -0.01 -0.05 -0.04 0.89 0.72 1oukA1 VAL 239 H 0.19 0.54 0.00 -0.55 8.24 8.42 1oukA1 VAL 239 HA 0.29 0.12 0.90 -0.75 4.13 4.69 1oukA1 VAL 239 HB 0.28 -0.11 0.20 -0.04 2.12 2.45 1oukA1 VAL 239 HG13 0.43 -0.01 -0.01 -0.04 0.97 1.35 1oukA1 VAL 239 HG23 0.26 0.12 -0.11 -0.04 0.95 1.18 1oukA1 GLY 240 H 0.12 0.30 -0.50 -0.55 8.43 7.80 1oukA1 GLY 240 HA2 0.07 0.09 -0.02 -0.51 4.01 3.64 1oukA1 GLY 240 HA3 0.08 -0.03 0.41 -0.51 4.01 3.95 1oukA1 THR 241 H 0.03 0.33 0.26 -0.55 8.28 8.36 1oukA1 THR 241 HA 0.03 0.06 0.53 -0.75 4.39 4.26 1oukA1 THR 241 HB -0.03 0.09 0.06 -0.04 4.32 4.39 1oukA1 THR 241 HG23 -0.01 0.04 -0.04 -0.04 1.22 1.17 1oukA1 PRO 242 HA 0.00 -0.05 0.43 -0.51 4.44 4.32 1oukA1 PRO 242 HB2 -0.14 0.05 -0.02 -0.04 2.28 2.13 1oukA1 PRO 242 HB3 -0.14 -0.09 0.02 -0.04 2.02 1.77 1oukA1 PRO 242 HG2 -0.25 0.03 0.02 -0.04 2.03 1.78 1oukA1 PRO 242 HG3 -0.05 0.01 0.03 -0.04 2.03 1.98 1oukA1 PRO 242 HD2 -0.07 0.13 0.15 -0.04 3.68 3.84 1oukA1 PRO 242 HD3 0.01 0.16 0.20 -0.04 3.65 3.98 1oukA1 GLY 243 H -0.01 -0.02 0.17 -0.55 8.43 8.03 1oukA1 GLY 243 HA2 -0.02 0.28 0.69 -0.51 4.01 4.45 1oukA1 GLY 243 HA3 -0.01 -0.02 0.38 -0.51 4.01 3.85 1oukA1 ALA 244 H -0.02 0.19 0.15 -0.55 8.40 8.18 1oukA1 ALA 244 HA -0.04 0.16 0.38 -0.75 4.34 4.08 1oukA1 ALA 244 HB3 -0.02 0.03 0.08 -0.04 1.41 1.46 1oukA1 GLU 245 H -0.01 0.07 -0.09 -0.55 8.60 8.02 1oukA1 GLU 245 HA -0.01 0.12 0.36 -0.75 4.29 4.00 1oukA1 GLU 245 HB2 0.00 -0.07 0.05 -0.04 2.09 2.04 1oukA1 GLU 245 HB3 0.00 0.05 -0.04 -0.04 1.99 1.96 1oukA1 GLU 245 HG2 0.00 0.05 0.03 -0.04 2.34 2.38 1oukA1 GLU 245 HG3 -0.00 -0.05 0.05 -0.04 2.34 2.30 1oukA1 LEU 246 H -0.02 0.04 -0.34 -0.55 8.37 7.51 1oukA1 LEU 246 HA -0.01 0.03 0.36 -0.75 4.35 3.97 1oukA1 LEU 246 HB2 0.01 -0.08 0.06 -0.04 1.64 1.58 1oukA1 LEU 246 HB3 -0.06 0.12 0.06 -0.04 1.64 1.71 1oukA1 LEU 246 HG -0.13 0.08 -0.24 -0.04 1.64 1.31 1oukA1 LEU 246 HD13 0.07 -0.02 -0.02 -0.04 0.93 0.92 1oukA1 LEU 246 HD23 0.09 0.00 -0.13 -0.04 0.89 0.81 1oukA1 LEU 247 H -0.09 0.44 -0.16 -0.55 8.37 8.01 1oukA1 LEU 247 HA -0.21 -0.00 0.27 -0.75 4.35 3.65 1oukA1 LEU 247 HB2 -0.08 0.04 0.10 -0.04 1.64 1.65 1oukA1 LEU 247 HB3 -0.10 0.02 -0.06 -0.04 1.64 1.46 1oukA1 LEU 247 HG -0.14 -0.02 -0.08 -0.04 1.64 1.35 1oukA1 LEU 247 HD13 -0.08 -0.01 -0.15 -0.04 0.93 0.65 1oukA1 LEU 247 HD23 -0.19 -0.01 0.00 -0.04 0.89 0.65 1oukA1 LYS 248 H -0.05 0.33 -0.39 -0.55 8.42 7.75 1oukA1 LYS 248 HA -0.05 0.05 0.37 -0.75 4.32 3.94 1oukA1 LYS 248 HB2 -0.02 0.02 0.12 -0.04 1.87 1.95 1oukA1 LYS 248 HB3 -0.02 -0.04 0.01 -0.04 1.79 1.70 1oukA1 LYS 248 HG2 -0.03 -0.03 0.01 -0.04 1.46 1.37 1oukA1 LYS 248 HG3 -0.03 0.28 0.09 -0.04 1.46 1.77 1oukA1 LYS 248 HD2 -0.01 -0.02 0.01 -0.04 1.69 1.64 1oukA1 LYS 248 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.59 1oukA1 LYS 248 HE2 -0.01 -0.07 -0.15 -0.04 2.99 2.71 1oukA1 LYS 248 HE3 -0.01 -0.03 -0.04 -0.04 2.99 2.86 1oukA1 LYS 249 H -0.02 0.27 -0.05 -0.55 8.42 8.06 1oukA1 LYS 249 HA 0.00 -0.03 0.21 -0.75 4.32 3.75 1oukA1 LYS 249 HB2 0.01 0.10 0.06 -0.04 1.87 1.99 1oukA1 LYS 249 HB3 0.04 -0.11 0.05 -0.04 1.79 1.73 1oukA1 LYS 249 HG2 0.01 -0.03 0.05 -0.04 1.46 1.45 1oukA1 LYS 249 HG3 0.00 0.25 0.13 -0.04 1.46 1.81 1oukA1 LYS 249 HD2 0.04 -0.08 -0.02 -0.04 1.69 1.59 1oukA1 LYS 249 HD3 0.04 -0.05 -0.01 -0.04 1.68 1.61 1oukA1 LYS 249 HE2 0.02 0.04 -0.03 -0.04 2.99 2.98 1oukA1 LYS 249 HE3 0.02 -0.01 -0.16 -0.04 2.99 2.79 1oukA1 ILE 250 H -0.08 0.36 -0.77 -0.55 8.25 7.21 1oukA1 ILE 250 HA 0.03 -0.08 0.47 -0.75 4.18 3.85 1oukA1 ILE 250 HB -0.22 0.22 0.12 -0.04 1.89 1.96 1oukA1 ILE 250 HG12 -0.21 -0.13 -0.12 -0.04 1.49 0.99 1oukA1 ILE 250 HG13 -0.22 0.13 -0.15 -0.04 1.21 0.93 1oukA1 ILE 250 HG23 -0.22 -0.03 -0.12 -0.04 0.93 0.51 1oukA1 ILE 250 HD13 -1.10 -0.02 -0.12 -0.04 0.88 -0.41 1oukA1 SER 251 H 0.04 0.15 0.31 -0.55 8.46 8.41 1oukA1 SER 251 HA 0.00 0.09 0.41 -0.75 4.49 4.25 1oukA1 SER 251 HB2 0.03 -0.02 0.13 -0.04 3.95 4.05 1oukA1 SER 251 HB3 0.02 -0.04 0.13 -0.04 3.93 4.00 1oukA1 SER 252 H 0.05 0.51 0.14 -0.55 8.46 8.62 1oukA1 SER 252 HA 0.03 -0.04 0.46 -0.75 4.49 4.18 1oukA1 SER 252 HB2 0.09 0.31 0.26 -0.04 3.95 4.57 1oukA1 SER 252 HB3 0.10 -0.04 0.23 -0.04 3.93 4.17 1oukA1 GLU 253 H 0.01 0.17 0.37 -0.55 8.60 8.60 1oukA1 GLU 253 HA -0.02 0.18 0.42 -0.75 4.29 4.11 1oukA1 GLU 253 HB2 -0.00 0.03 0.25 -0.04 2.09 2.33 1oukA1 GLU 253 HB3 0.00 -0.05 0.05 -0.04 1.99 1.95 1oukA1 GLU 253 HG2 -0.01 0.09 0.11 -0.04 2.34 2.49 1oukA1 GLU 253 HG3 -0.00 -0.02 0.06 -0.04 2.34 2.34 1oukA1 SER 254 H 0.02 0.06 -0.16 -0.55 8.46 7.84 1oukA1 SER 254 HA 0.02 0.13 0.48 -0.75 4.49 4.37 1oukA1 SER 254 HB2 0.03 0.04 -0.04 -0.04 3.95 3.93 1oukA1 SER 254 HB3 0.01 0.04 0.07 -0.04 3.93 4.01 1oukA1 ALA 255 H 0.05 0.09 -0.15 -0.55 8.40 7.84 1oukA1 ALA 255 HA 0.17 0.03 0.41 -0.75 4.34 4.19 1oukA1 ALA 255 HB3 0.18 0.05 0.06 -0.04 1.41 1.65 1oukA1 ARG 256 H -0.06 0.75 -0.15 -0.55 8.46 8.44 1oukA1 ARG 256 HA -0.26 -0.03 0.37 -0.75 4.34 3.67 1oukA1 ARG 256 HB2 -0.14 0.13 0.03 -0.04 1.90 1.88 1oukA1 ARG 256 HB3 -0.07 0.05 0.06 -0.04 1.80 1.79 1oukA1 ARG 256 HG2 -0.10 -0.09 -0.16 -0.04 1.67 1.28 1oukA1 ARG 256 HG3 -0.16 -0.09 0.07 -0.04 1.67 1.45 1oukA1 ARG 256 HD2 -0.08 -0.13 -0.08 -0.04 3.22 2.88 1oukA1 ARG 256 HD3 -0.09 0.37 0.10 -0.04 3.22 3.56 1oukA1 ASN 257 H -0.02 0.31 -0.42 -0.55 8.53 7.86 1oukA1 ASN 257 HA -0.03 0.02 0.39 -0.75 4.76 4.39 1oukA1 ASN 257 HB2 -0.00 0.20 0.20 -0.04 2.88 3.23 1oukA1 ASN 257 HB3 0.03 0.05 0.17 -0.04 2.79 3.00 1oukA1 ASN 257 HD21 0.00 -0.04 -0.02 -0.04 7.03 6.93 1oukA1 ASN 257 HD22 -0.00 0.00 -0.01 -0.04 7.74 7.69 1oukA1 TYR 258 H 0.12 0.57 -0.12 -0.55 8.29 8.31 1oukA1 TYR 258 HA -0.01 0.00 0.36 -0.75 4.56 4.16 1oukA1 TYR 258 HB2 0.01 -0.04 0.08 -0.04 3.06 3.07 1oukA1 TYR 258 HB3 0.02 0.09 0.20 -0.04 2.98 3.24 1oukA1 TYR 258 HD2 0.05 0.02 -0.01 -0.04 7.15 7.16 1oukA1 TYR 258 HE2 0.05 -0.02 -0.06 -0.04 6.85 6.79 1oukA1 ILE 259 H -0.09 0.58 -0.06 -0.55 8.25 8.12 1oukA1 ILE 259 HA -0.41 -0.04 0.37 -0.75 4.18 3.34 1oukA1 ILE 259 HB -0.23 0.13 0.13 -0.04 1.89 1.87 1oukA1 ILE 259 HG12 -0.12 -0.07 0.03 -0.04 1.49 1.29 1oukA1 ILE 259 HG13 -0.09 0.07 0.11 -0.04 1.21 1.27 1oukA1 ILE 259 HG23 -0.19 -0.01 -0.13 -0.04 0.93 0.55 1oukA1 ILE 259 HD13 -0.79 -0.03 -0.08 -0.04 0.88 -0.07 1oukA1 GLN 260 H -0.14 0.43 -0.24 -0.55 8.47 7.97 1oukA1 GLN 260 HA -0.11 0.01 0.32 -0.75 4.36 3.83 1oukA1 GLN 260 HB2 -0.07 0.13 0.03 -0.04 2.15 2.20 1oukA1 GLN 260 HB3 -0.06 -0.09 0.15 -0.04 2.02 1.97 1oukA1 GLN 260 HG2 -0.10 -0.10 0.03 -0.04 2.40 2.19 1oukA1 GLN 260 HG3 -0.10 0.51 0.14 -0.04 2.39 2.89 1oukA1 GLN 260 HE21 -0.05 -0.08 -0.06 -0.04 6.97 6.74 1oukA1 GLN 260 HE22 -0.06 0.10 -0.18 -0.04 7.69 7.50 1oukA1 SER 261 H -0.22 0.39 -0.97 -0.55 8.46 7.11 1oukA1 SER 261 HA -0.06 0.11 0.89 -0.75 4.49 4.68 1oukA1 SER 261 HB2 -0.02 -0.15 0.10 -0.04 3.95 3.85 1oukA1 SER 261 HB3 -0.03 0.01 0.03 -0.04 3.93 3.90 1oukA1 LEU 262 H -0.20 0.63 0.17 -0.55 8.37 8.43 1oukA1 LEU 262 HA -0.08 -0.04 0.51 -0.75 4.35 3.99 1oukA1 LEU 262 HB2 -0.12 0.05 0.09 -0.04 1.64 1.62 1oukA1 LEU 262 HB3 -0.07 -0.02 0.02 -0.04 1.64 1.53 1oukA1 LEU 262 HG -0.45 0.12 0.15 -0.04 1.64 1.43 1oukA1 LEU 262 HD13 -0.14 -0.03 -0.02 -0.04 0.93 0.70 1oukA1 LEU 262 HD23 -0.18 -0.03 -0.08 -0.04 0.89 0.56 1oukA1 THR 263 H -0.03 0.04 0.15 -0.55 8.28 7.89 1oukA1 THR 263 HA -0.02 0.02 0.36 -0.75 4.39 3.99 1oukA1 THR 263 HB -0.01 -0.02 0.05 -0.04 4.32 4.30 1oukA1 THR 263 HG23 -0.01 0.05 -0.04 -0.04 1.22 1.18 1oukA1 GLN 264 H -0.02 0.03 0.16 -0.55 8.47 8.10 1oukA1 GLN 264 HA -0.02 0.07 0.39 -0.75 4.36 4.05 1oukA1 GLN 264 HB2 -0.01 -0.05 0.09 -0.04 2.15 2.14 1oukA1 GLN 264 HB3 -0.01 0.00 0.03 -0.04 2.02 2.00 1oukA1 GLN 264 HG2 -0.03 0.15 0.04 -0.04 2.40 2.51 1oukA1 GLN 264 HG3 -0.02 -0.04 0.10 -0.04 2.39 2.39 1oukA1 GLN 264 HE21 -0.02 -0.05 -0.00 -0.04 6.97 6.85 1oukA1 GLN 264 HE22 -0.02 0.01 0.01 -0.04 7.69 7.65 1oukA1 MET 265 H 0.01 0.10 0.25 -0.55 8.47 8.28 1oukA1 MET 265 HA 0.01 0.19 0.87 -0.75 4.52 4.85 1oukA1 MET 265 HB2 0.03 -0.02 -0.03 -0.04 2.15 2.10 1oukA1 MET 265 HB3 0.02 0.08 0.07 -0.04 2.03 2.16 1oukA1 MET 265 HG2 0.01 0.02 -0.26 -0.04 2.63 2.36 1oukA1 MET 265 HG3 0.01 0.14 -0.30 -0.04 2.56 2.37 1oukA1 MET 265 HE3 0.02 -0.01 -0.03 -0.04 2.10 2.03 1oukA1 PRO 266 HA 0.04 0.04 0.63 -0.51 4.44 4.64 1oukA1 PRO 266 HB2 0.03 0.17 -0.06 -0.04 2.28 2.39 1oukA1 PRO 266 HB3 0.02 -0.04 0.07 -0.04 2.02 2.03 1oukA1 PRO 266 HG2 0.02 0.02 0.05 -0.04 2.03 2.08 1oukA1 PRO 266 HG3 0.02 -0.00 0.02 -0.04 2.03 2.02 1oukA1 PRO 266 HD2 0.03 0.15 0.18 -0.04 3.68 3.99 1oukA1 PRO 266 HD3 0.02 0.13 0.25 -0.04 3.65 4.00 1oukA1 LYS 267 H 0.06 0.02 0.11 -0.55 8.42 8.05 1oukA1 LYS 267 HA 0.14 0.06 0.03 -0.75 4.32 3.79 1oukA1 LYS 267 HB2 0.09 0.11 0.07 -0.04 1.87 2.10 1oukA1 LYS 267 HB3 0.05 -0.15 0.11 -0.04 1.79 1.77 1oukA1 LYS 267 HG2 0.12 0.31 -0.18 -0.04 1.46 1.67 1oukA1 LYS 267 HG3 0.21 0.06 0.15 -0.04 1.46 1.83 1oukA1 LYS 267 HD2 -0.03 -0.00 0.06 -0.04 1.69 1.68 1oukA1 LYS 267 HD3 -0.04 -0.11 0.01 -0.04 1.68 1.50 1oukA1 LYS 267 HE2 -0.67 0.05 0.05 -0.04 2.99 2.38 1oukA1 LYS 267 HE3 -0.34 -0.06 0.04 -0.04 2.99 2.58 1oukA1 MET 268 H 0.21 0.65 0.28 -0.55 8.47 9.06 1oukA1 MET 268 HA 0.08 0.08 0.56 -0.75 4.52 4.49 1oukA1 MET 268 HB2 0.10 0.06 0.14 -0.04 2.15 2.41 1oukA1 MET 268 HB3 0.05 -0.12 0.05 -0.04 2.03 1.97 1oukA1 MET 268 HG2 0.03 -0.08 0.04 -0.04 2.63 2.58 1oukA1 MET 268 HG3 0.06 0.37 0.15 -0.04 2.56 3.10 1oukA1 MET 268 HE3 -0.05 -0.02 -0.03 -0.04 2.10 1.96 1oukA1 ASN 269 H 0.08 0.17 0.10 -0.55 8.53 8.33 1oukA1 ASN 269 HA 0.13 0.14 0.70 -0.75 4.76 4.98 1oukA1 ASN 269 HB2 0.05 0.10 0.08 -0.04 2.88 3.07 1oukA1 ASN 269 HB3 0.05 -0.01 0.16 -0.04 2.79 2.95 1oukA1 ASN 269 HD21 0.03 -0.00 -0.01 -0.04 7.03 7.01 1oukA1 ASN 269 HD22 0.03 0.08 -0.00 -0.04 7.74 7.81 1oukA1 PHE 270 H 0.38 0.28 0.13 -0.55 8.34 8.58 1oukA1 PHE 270 HA 0.01 0.13 0.37 -0.75 4.62 4.37 1oukA1 PHE 270 HB2 0.08 -0.01 0.10 -0.04 3.15 3.28 1oukA1 PHE 270 HB3 0.25 -0.01 -0.00 -0.04 3.06 3.26 1oukA1 PHE 270 HD2 0.08 -0.06 -0.14 -0.04 7.28 7.12 1oukA1 PHE 270 HE2 0.05 0.12 -0.15 -0.04 7.38 7.36 1oukA1 PHE 270 HZ 0.09 0.11 -0.04 -0.04 7.32 7.44 1oukA1 ALA 271 H 0.16 0.11 -0.16 -0.55 8.40 7.97 1oukA1 ALA 271 HA 0.12 0.13 0.35 -0.75 4.34 4.19 1oukA1 ALA 271 HB3 0.06 0.01 0.01 -0.04 1.41 1.46 1oukA1 ASN 272 H 0.05 0.23 -0.55 -0.55 8.53 7.72 1oukA1 ASN 272 HA -0.01 0.17 0.80 -0.75 4.76 4.96 1oukA1 ASN 272 HB2 0.00 0.08 0.06 -0.04 2.88 2.98 1oukA1 ASN 272 HB3 -0.02 0.02 0.12 -0.04 2.79 2.86 1oukA1 ASN 272 HD21 0.01 -0.01 -0.03 -0.04 7.03 6.97 1oukA1 ASN 272 HD22 0.02 0.01 0.01 -0.04 7.74 7.73 1oukA1 VAL 273 H -0.08 0.23 -0.38 -0.55 8.24 7.45 1oukA1 VAL 273 HA -0.28 0.17 0.86 -0.75 4.13 4.13 1oukA1 VAL 273 HB -0.64 -0.04 0.16 -0.04 2.12 1.56 1oukA1 VAL 273 HG13 -1.00 0.00 -0.11 -0.04 0.97 -0.18 1oukA1 VAL 273 HG23 -0.23 0.04 -0.11 -0.04 0.95 0.61 1oukA1 PHE 274 H -0.16 0.64 0.09 -0.55 8.34 8.36 1oukA1 PHE 274 HA -0.07 0.18 0.64 -0.75 4.62 4.62 1oukA1 PHE 274 HB2 -0.04 -0.04 0.13 -0.04 3.15 3.17 1oukA1 PHE 274 HB3 -0.06 -0.03 0.05 -0.04 3.06 2.98 1oukA1 PHE 274 HD2 -0.08 0.03 -0.02 -0.04 7.28 7.16 1oukA1 PHE 274 HE2 -0.46 0.01 -0.04 -0.04 7.38 6.85 1oukA1 PHE 274 HZ -0.40 0.03 -0.05 -0.04 7.32 6.85 1oukA1 ILE 275 H -0.05 0.31 -0.32 -0.55 8.25 7.65 1oukA1 ILE 275 HA 0.02 0.11 0.29 -0.75 4.18 3.85 1oukA1 ILE 275 HB -0.01 0.01 0.06 -0.04 1.89 1.91 1oukA1 ILE 275 HG12 -0.02 -0.04 -0.00 -0.04 1.49 1.38 1oukA1 ILE 275 HG13 -0.02 0.03 -0.07 -0.04 1.21 1.11 1oukA1 ILE 275 HG23 0.00 -0.01 -0.11 -0.04 0.93 0.77 1oukA1 ILE 275 HD13 -0.07 0.04 -0.14 -0.04 0.88 0.67 1oukA1 GLY 276 H 0.03 0.14 0.19 -0.55 8.43 8.24 1oukA1 GLY 276 HA2 0.02 -0.04 0.36 -0.51 4.01 3.84 1oukA1 GLY 276 HA3 0.02 0.12 0.49 -0.51 4.01 4.13 1oukA1 ALA 277 H 0.06 0.46 -0.38 -0.55 8.40 8.00 1oukA1 ALA 277 HA 0.02 0.05 0.46 -0.75 4.34 4.12 1oukA1 ALA 277 HB3 0.03 0.01 -0.01 -0.04 1.41 1.40 1oukA1 ASN 278 H 0.02 0.11 0.19 -0.55 8.53 8.30 1oukA1 ASN 278 HA 0.03 0.18 0.48 -0.75 4.76 4.70 1oukA1 ASN 278 HB2 0.08 0.11 0.20 -0.04 2.88 3.23 1oukA1 ASN 278 HB3 0.09 -0.04 0.24 -0.04 2.79 3.04 1oukA1 ASN 278 HD21 0.15 0.06 0.04 -0.04 7.03 7.24 1oukA1 ASN 278 HD22 0.16 0.06 0.07 -0.04 7.74 7.98 1oukA1 PRO 279 HA 0.01 0.08 0.42 -0.51 4.44 4.43 1oukA1 PRO 279 HB2 0.02 0.02 0.00 -0.04 2.28 2.28 1oukA1 PRO 279 HB3 0.02 0.08 0.14 -0.04 2.02 2.22 1oukA1 PRO 279 HG2 0.03 -0.03 0.09 -0.04 2.03 2.08 1oukA1 PRO 279 HG3 0.02 0.09 0.09 -0.04 2.03 2.19 1oukA1 PRO 279 HD2 0.03 0.06 0.28 -0.04 3.68 4.01 1oukA1 PRO 279 HD3 0.02 0.28 0.22 -0.04 3.65 4.13 1oukA1 LEU 280 H 0.03 0.11 -0.44 -0.55 8.37 7.53 1oukA1 LEU 280 HA 0.07 0.12 0.51 -0.75 4.35 4.30 1oukA1 LEU 280 HB2 0.20 0.02 0.04 -0.04 1.64 1.86 1oukA1 LEU 280 HB3 0.23 -0.04 -0.05 -0.04 1.64 1.74 1oukA1 LEU 280 HG 0.07 -0.01 -0.02 -0.04 1.64 1.63 1oukA1 LEU 280 HD13 0.10 0.02 -0.16 -0.04 0.93 0.84 1oukA1 LEU 280 HD23 0.05 -0.00 -0.05 -0.04 0.89 0.85 1oukA1 ALA 281 H -0.22 0.28 -0.10 -0.55 8.40 7.81 1oukA1 ALA 281 HA -1.15 0.05 0.38 -0.75 4.34 2.87 1oukA1 ALA 281 HB3 -0.45 0.05 0.06 -0.04 1.41 1.03 1oukA1 VAL 282 H -0.14 0.39 -0.28 -0.55 8.24 7.66 1oukA1 VAL 282 HA -0.07 0.06 0.33 -0.75 4.13 3.70 1oukA1 VAL 282 HB 0.01 0.06 0.07 -0.04 2.12 2.22 1oukA1 VAL 282 HG13 0.15 -0.02 -0.21 -0.04 0.97 0.86 1oukA1 VAL 282 HG23 0.08 0.03 -0.16 -0.04 0.95 0.86 1oukA1 ASP 283 H -0.05 0.55 -0.18 -0.55 8.40 8.17 1oukA1 ASP 283 HA -0.03 0.02 0.39 -0.75 4.63 4.25 1oukA1 ASP 283 HB2 0.03 0.04 0.14 -0.04 2.71 2.88 1oukA1 ASP 283 HB3 0.12 0.04 0.19 -0.04 2.70 3.00 1oukA1 LEU 284 H -0.27 0.64 -0.18 -0.55 8.37 8.01 1oukA1 LEU 284 HA -0.31 0.01 0.41 -0.75 4.35 3.70 1oukA1 LEU 284 HB2 -0.93 -0.03 0.11 -0.04 1.64 0.75 1oukA1 LEU 284 HB3 -0.51 0.11 0.13 -0.04 1.64 1.33 1oukA1 LEU 284 HG -0.18 -0.01 -0.18 -0.04 1.64 1.23 1oukA1 LEU 284 HD13 -0.33 -0.02 0.03 -0.04 0.93 0.58 1oukA1 LEU 284 HD23 -0.13 -0.01 -0.07 -0.04 0.89 0.63 1oukA1 LEU 285 H -0.21 0.59 -0.19 -0.55 8.37 8.02 1oukA1 LEU 285 HA -0.12 -0.02 0.46 -0.75 4.35 3.91 1oukA1 LEU 285 HB2 -0.12 0.10 0.18 -0.04 1.64 1.76 1oukA1 LEU 285 HB3 0.00 -0.01 -0.01 -0.04 1.64 1.58 1oukA1 LEU 285 HG -0.34 0.05 0.01 -0.04 1.64 1.32 1oukA1 LEU 285 HD13 -0.86 -0.02 -0.09 -0.04 0.93 -0.07 1oukA1 LEU 285 HD23 -0.24 -0.02 0.05 -0.04 0.89 0.64 1oukA1 GLU 286 H -0.07 0.49 -0.21 -0.55 8.60 8.27 1oukA1 GLU 286 HA -0.28 0.08 0.42 -0.75 4.29 3.76 1oukA1 GLU 286 HB2 -0.19 0.11 0.09 -0.04 2.09 2.06 1oukA1 GLU 286 HB3 -0.36 -0.02 0.04 -0.04 1.99 1.60 1oukA1 GLU 286 HG2 -1.96 -0.00 0.04 -0.04 2.34 0.38 1oukA1 GLU 286 HG3 -0.29 0.20 0.07 -0.04 2.34 2.27 1oukA1 LYS 287 H -0.06 0.29 -0.47 -0.55 8.42 7.63 1oukA1 LYS 287 HA 0.01 0.08 0.52 -0.75 4.32 4.18 1oukA1 LYS 287 HB2 -0.01 0.12 0.10 -0.04 1.87 2.04 1oukA1 LYS 287 HB3 0.04 -0.11 0.05 -0.04 1.79 1.73 1oukA1 LYS 287 HG2 0.00 0.28 0.07 -0.04 1.46 1.77 1oukA1 LYS 287 HG3 0.09 -0.11 -0.02 -0.04 1.46 1.38 1oukA1 LYS 287 HD2 0.05 -0.03 0.01 -0.04 1.69 1.69 1oukA1 LYS 287 HD3 0.02 0.01 -0.04 -0.04 1.68 1.63 1oukA1 LYS 287 HE2 0.12 -0.04 -0.04 -0.04 2.99 3.00 1oukA1 LYS 287 HE3 0.05 -0.02 -0.02 -0.04 2.99 2.96 1oukA1 MET 288 H -0.02 0.38 -0.09 -0.55 8.47 8.18 1oukA1 MET 288 HA 0.05 0.03 0.58 -0.75 4.52 4.43 1oukA1 MET 288 HB2 -0.08 0.03 0.17 -0.04 2.15 2.23 1oukA1 MET 288 HB3 -0.03 0.02 -0.03 -0.04 2.03 1.95 1oukA1 MET 288 HG2 0.01 -0.04 -0.05 -0.04 2.63 2.51 1oukA1 MET 288 HG3 -0.05 0.29 0.03 -0.04 2.56 2.79 1oukA1 MET 288 HE3 -0.11 -0.00 -0.15 -0.04 2.10 1.80 1oukA1 LEU 289 H -0.00 0.67 0.00 -0.55 8.37 8.49 1oukA1 LEU 289 HA -0.21 0.07 0.41 -0.75 4.35 3.87 1oukA1 LEU 289 HB2 0.18 0.06 0.16 -0.04 1.64 2.00 1oukA1 LEU 289 HB3 -0.25 -0.03 0.08 -0.04 1.64 1.40 1oukA1 LEU 289 HG -0.21 -0.05 0.07 -0.04 1.64 1.41 1oukA1 LEU 289 HD13 -0.09 0.00 -0.06 -0.04 0.93 0.74 1oukA1 LEU 289 HD23 -0.91 -0.03 -0.10 -0.04 0.89 -0.20 1oukA1 VAL 290 H 0.28 0.56 -0.11 -0.55 8.24 8.42 1oukA1 VAL 290 HA 0.23 0.14 0.72 -0.75 4.13 4.46 1oukA1 VAL 290 HB 0.17 0.05 -0.09 -0.04 2.12 2.21 1oukA1 VAL 290 HG13 0.13 -0.04 -0.20 -0.04 0.97 0.81 1oukA1 VAL 290 HG23 0.08 0.04 -0.12 -0.04 0.95 0.91 1oukA1 LEU 291 H 0.24 0.22 0.09 -0.55 8.37 8.38 1oukA1 LEU 291 HA 0.15 0.07 0.35 -0.75 4.35 4.17 1oukA1 LEU 291 HB2 0.20 0.17 0.09 -0.04 1.64 2.06 1oukA1 LEU 291 HB3 0.16 -0.10 -0.01 -0.04 1.64 1.65 1oukA1 LEU 291 HG 0.35 -0.11 -0.05 -0.04 1.64 1.78 1oukA1 LEU 291 HD13 0.07 0.02 -0.05 -0.04 0.93 0.92 1oukA1 LEU 291 HD23 0.17 0.04 -0.08 -0.04 0.89 0.98 1oukA1 ASP 292 H 0.14 0.12 -0.12 -0.55 8.40 8.00 1oukA1 ASP 292 HA 0.12 0.08 0.56 -0.75 4.63 4.64 1oukA1 ASP 292 HB2 0.08 0.02 0.08 -0.04 2.71 2.84 1oukA1 ASP 292 HB3 0.09 0.02 0.13 -0.04 2.70 2.89 1oukA1 SER 293 H 0.11 0.22 0.18 -0.55 8.46 8.42 1oukA1 SER 293 HA 0.12 0.18 0.27 -0.75 4.49 4.31 1oukA1 SER 293 HB2 0.09 -0.09 0.04 -0.04 3.95 3.95 1oukA1 SER 293 HB3 0.08 0.04 0.10 -0.04 3.93 4.11 1oukA1 ASP 294 H 0.08 0.01 -0.46 -0.55 8.40 7.48 1oukA1 ASP 294 HA 0.06 0.14 0.60 -0.75 4.63 4.67 1oukA1 ASP 294 HB2 0.05 -0.05 -0.00 -0.04 2.71 2.67 1oukA1 ASP 294 HB3 0.04 0.05 0.00 -0.04 2.70 2.76 1oukA1 LYS 295 H 0.08 0.37 -0.20 -0.55 8.42 8.11 1oukA1 LYS 295 HA 0.06 0.17 0.71 -0.75 4.32 4.50 1oukA1 LYS 295 HB2 0.07 0.04 0.01 -0.04 1.87 1.94 1oukA1 LYS 295 HB3 0.05 0.01 0.11 -0.04 1.79 1.93 1oukA1 LYS 295 HG2 0.04 0.05 -0.11 -0.04 1.46 1.40 1oukA1 LYS 295 HG3 0.05 -0.14 -0.12 -0.04 1.46 1.21 1oukA1 LYS 295 HD2 0.05 -0.03 -0.00 -0.04 1.69 1.67 1oukA1 LYS 295 HD3 0.04 0.04 -0.01 -0.04 1.68 1.71 1oukA1 LYS 295 HE2 0.04 -0.05 -0.05 -0.04 2.99 2.88 1oukA1 LYS 295 HE3 0.03 -0.04 -0.02 -0.04 2.99 2.92 1oukA1 ARG 296 H 0.10 0.09 -0.39 -0.55 8.46 7.70 1oukA1 ARG 296 HA 0.11 0.19 0.53 -0.75 4.34 4.41 1oukA1 ARG 296 HB2 0.15 -0.06 0.03 -0.04 1.90 1.98 1oukA1 ARG 296 HB3 0.13 -0.08 0.05 -0.04 1.80 1.86 1oukA1 ARG 296 HG2 0.15 0.00 0.10 -0.04 1.67 1.89 1oukA1 ARG 296 HG3 0.22 0.09 0.16 -0.04 1.67 2.09 1oukA1 ARG 296 HD2 0.20 -0.14 0.05 -0.04 3.22 3.29 1oukA1 ARG 296 HD3 0.31 -0.11 0.05 -0.04 3.22 3.43 1oukA1 ILE 297 H 0.08 0.47 0.20 -0.55 8.25 8.45 1oukA1 ILE 297 HA 0.07 -0.02 0.35 -0.75 4.18 3.83 1oukA1 ILE 297 HB 0.07 0.07 0.03 -0.04 1.89 2.02 1oukA1 ILE 297 HG12 0.08 0.11 -0.13 -0.04 1.49 1.51 1oukA1 ILE 297 HG13 0.08 -0.04 -0.01 -0.04 1.21 1.20 1oukA1 ILE 297 HG23 0.06 0.00 -0.22 -0.04 0.93 0.73 1oukA1 ILE 297 HD13 0.12 0.01 -0.16 -0.04 0.88 0.80 1oukA1 THR 298 H 0.07 0.05 0.15 -0.55 8.28 8.00 1oukA1 THR 298 HA 0.10 0.20 0.64 -0.75 4.39 4.57 1oukA1 THR 298 HB 0.10 -0.04 0.15 -0.04 4.32 4.49 1oukA1 THR 298 HG23 0.07 0.05 0.04 -0.04 1.22 1.34 1oukA1 ALA 299 H 0.13 0.18 0.13 -0.55 8.40 8.29 1oukA1 ALA 299 HA 0.03 0.11 0.39 -0.75 4.34 4.11 1oukA1 ALA 299 HB3 -0.02 0.07 0.06 -0.04 1.41 1.48 1oukA1 ALA 300 H 0.06 0.11 -0.00 -0.55 8.40 8.02 1oukA1 ALA 300 HA 0.03 0.15 0.36 -0.75 4.34 4.13 1oukA1 ALA 300 HB3 0.06 0.03 0.06 -0.04 1.41 1.52 1oukA1 GLN 301 H 0.06 -0.02 -0.54 -0.55 8.47 7.43 1oukA1 GLN 301 HA 0.06 0.11 0.35 -0.75 4.36 4.12 1oukA1 GLN 301 HB2 0.07 0.04 0.04 -0.04 2.15 2.26 1oukA1 GLN 301 HB3 0.07 0.04 0.00 -0.04 2.02 2.09 1oukA1 GLN 301 HG2 0.05 0.07 -0.03 -0.04 2.40 2.45 1oukA1 GLN 301 HG3 0.06 -0.12 -0.01 -0.04 2.39 2.28 1oukA1 GLN 301 HE21 0.05 0.07 -0.01 -0.04 6.97 7.04 1oukA1 GLN 301 HE22 0.05 0.01 -0.01 -0.04 7.69 7.69 1oukA1 ALA 302 H 0.07 0.40 -0.21 -0.55 8.40 8.12 1oukA1 ALA 302 HA 0.19 0.01 0.44 -0.75 4.34 4.22 1oukA1 ALA 302 HB3 0.12 0.02 0.03 -0.04 1.41 1.54 1oukA1 LEU 303 H 0.04 0.53 -0.16 -0.55 8.37 8.23 1oukA1 LEU 303 HA 0.03 -0.00 0.33 -0.75 4.35 3.96 1oukA1 LEU 303 HB2 0.02 0.14 0.06 -0.04 1.64 1.82 1oukA1 LEU 303 HB3 0.10 -0.04 -0.04 -0.04 1.64 1.62 1oukA1 LEU 303 HG -0.08 0.11 -0.07 -0.04 1.64 1.56 1oukA1 LEU 303 HD13 -0.02 0.01 -0.06 -0.04 0.93 0.81 1oukA1 LEU 303 HD23 -0.36 -0.03 -0.17 -0.04 0.89 0.29 1oukA1 ALA 304 H -0.03 0.26 -0.51 -0.55 8.40 7.57 1oukA1 ALA 304 HA -0.66 0.10 0.54 -0.75 4.34 3.58 1oukA1 ALA 304 HB3 -0.05 0.01 0.05 -0.04 1.41 1.38 1oukA1 HIS 305 H 0.26 0.63 -0.48 -0.55 8.41 8.27 1oukA1 HIS 305 HA 0.05 0.04 0.52 -0.75 4.63 4.49 1oukA1 HIS 305 HB2 0.12 0.08 0.18 -0.04 3.26 3.60 1oukA1 HIS 305 HB3 0.16 -0.01 0.09 -0.04 3.20 3.40 1oukA1 HIS 305 HD2 0.02 0.07 -0.00 -0.04 6.97 7.01 1oukA1 HIS 305 HE1 -0.04 0.00 0.06 -0.04 7.75 7.72 1oukA1 ALA 306 H -0.47 0.16 0.16 -0.55 8.40 7.70 1oukA1 ALA 306 HA 0.03 0.14 0.33 -0.75 4.34 4.10 1oukA1 ALA 306 HB3 -0.08 0.01 0.10 -0.04 1.41 1.40 1oukA1 TYR 307 H 0.75 0.08 -0.45 -0.55 8.29 8.12 1oukA1 TYR 307 HA -0.06 0.01 0.35 -0.75 4.56 4.11 1oukA1 TYR 307 HB2 -0.13 -0.02 -0.09 -0.04 3.06 2.78 1oukA1 TYR 307 HB3 -0.67 0.09 -0.04 -0.04 2.98 2.31 1oukA1 TYR 307 HD2 -0.68 -0.01 -0.07 -0.04 7.15 6.35 1oukA1 TYR 307 HE2 -0.07 -0.00 -0.04 -0.04 6.85 6.70 1oukA1 PHE 308 H 0.05 0.45 -0.31 -0.55 8.34 7.98 1oukA1 PHE 308 HA 0.03 0.13 0.72 -0.75 4.62 4.75 1oukA1 PHE 308 HB2 0.20 0.32 0.07 -0.04 3.15 3.70 1oukA1 PHE 308 HB3 0.22 -0.09 0.18 -0.04 3.06 3.33 1oukA1 PHE 308 HD2 0.13 0.16 0.01 -0.04 7.28 7.53 1oukA1 PHE 308 HE2 0.11 0.03 -0.04 -0.04 7.38 7.43 1oukA1 PHE 308 HZ 0.16 -0.03 -0.15 -0.04 7.32 7.26 1oukA1 ALA 309 H 0.09 0.40 -0.40 -0.55 8.40 7.94 1oukA1 ALA 309 HA 0.16 0.09 0.31 -0.75 4.34 4.15 1oukA1 ALA 309 HB3 0.04 -0.00 0.07 -0.04 1.41 1.48 1oukA1 GLN 310 H -0.01 0.08 -0.35 -0.55 8.47 7.64 1oukA1 GLN 310 HA -0.16 0.08 0.39 -0.75 4.36 3.91 1oukA1 GLN 310 HB2 -0.17 -0.05 0.07 -0.04 2.15 1.96 1oukA1 GLN 310 HB3 -0.34 -0.00 -0.00 -0.04 2.02 1.63 1oukA1 GLN 310 HG2 -0.79 0.06 -0.04 -0.04 2.40 1.58 1oukA1 GLN 310 HG3 -0.29 -0.00 0.07 -0.04 2.39 2.12 1oukA1 GLN 310 HE21 -0.15 -0.05 -0.00 -0.04 6.97 6.72 1oukA1 GLN 310 HE22 -0.28 0.03 0.00 -0.04 7.69 7.40 1oukA1 TYR 311 H 0.10 0.41 -0.25 -0.55 8.29 8.00 1oukA1 TYR 311 HA -0.17 0.20 0.97 -0.75 4.56 4.80 1oukA1 TYR 311 HB2 -0.60 0.00 0.03 -0.04 3.06 2.45 1oukA1 TYR 311 HB3 -0.83 -0.02 0.02 -0.04 2.98 2.11 1oukA1 TYR 311 HD2 0.01 0.01 -0.05 -0.04 7.15 7.08 1oukA1 TYR 311 HE2 -0.18 -0.03 -0.04 -0.04 6.85 6.56 1oukA1 HIS 312 H 0.18 0.62 0.15 -0.55 8.41 8.82 1oukA1 HIS 312 HA 0.25 -0.04 0.31 -0.75 4.63 4.39 1oukA1 HIS 312 HB2 0.26 0.13 0.02 -0.04 3.26 3.63 1oukA1 HIS 312 HB3 0.12 -0.04 -0.01 -0.04 3.20 3.23 1oukA1 HIS 312 HD2 0.10 -0.03 -0.10 -0.04 6.97 6.89 1oukA1 HIS 312 HE1 0.11 -0.01 -0.19 -0.04 7.75 7.62 1oukA1 ASP 313 H 0.03 0.12 -0.06 -0.55 8.40 7.94 1oukA1 ASP 313 HA -0.28 0.09 0.45 -0.75 4.63 4.14 1oukA1 ASP 313 HB2 -0.03 0.29 -0.12 -0.04 2.71 2.81 1oukA1 ASP 313 HB3 0.05 0.02 0.06 -0.04 2.70 2.79 1oukA1 PRO 314 HA 0.11 0.10 0.36 -0.51 4.44 4.50 1oukA1 PRO 314 HB2 0.04 0.05 -0.05 -0.04 2.28 2.28 1oukA1 PRO 314 HB3 0.09 0.03 0.08 -0.04 2.02 2.18 1oukA1 PRO 314 HG2 -0.04 -0.04 0.05 -0.04 2.03 1.96 1oukA1 PRO 314 HG3 -0.02 0.06 0.03 -0.04 2.03 2.06 1oukA1 PRO 314 HD2 -0.23 0.16 0.14 -0.04 3.68 3.71 1oukA1 PRO 314 HD3 -0.51 0.15 0.06 -0.04 3.65 3.31 1oukA1 ASP 315 H -0.02 0.09 -0.29 -0.55 8.40 7.63 1oukA1 ASP 315 HA 0.03 0.17 0.64 -0.75 4.63 4.71 1oukA1 ASP 315 HB2 0.00 0.01 0.00 -0.04 2.71 2.68 1oukA1 ASP 315 HB3 0.01 0.02 0.10 -0.04 2.70 2.80 1oukA1 ASP 316 H 0.04 0.46 -0.39 -0.55 8.40 7.95 1oukA1 ASP 316 HA 0.03 0.15 0.80 -0.75 4.63 4.86 1oukA1 ASP 316 HB2 0.02 -0.07 -0.10 -0.04 2.71 2.53 1oukA1 ASP 316 HB3 0.06 0.07 0.13 -0.04 2.70 2.92 1oukA1 GLU 317 H 0.07 0.19 -0.35 -0.55 8.60 7.97 1oukA1 GLU 317 HA 0.10 0.09 0.60 -0.75 4.29 4.33 1oukA1 GLU 317 HB2 0.12 0.01 0.10 -0.04 2.09 2.28 1oukA1 GLU 317 HB3 0.09 -0.05 0.13 -0.04 1.99 2.11 1oukA1 GLU 317 HG2 0.13 0.01 0.00 -0.04 2.34 2.44 1oukA1 GLU 317 HG3 0.16 0.14 -0.61 -0.04 2.34 2.00 1oukA1 PRO 318 HA 0.11 0.01 0.44 -0.51 4.44 4.50 1oukA1 PRO 318 HB2 0.17 0.19 0.03 -0.04 2.28 2.62 1oukA1 PRO 318 HB3 0.07 0.00 0.10 -0.04 2.02 2.16 1oukA1 PRO 318 HG2 0.22 0.01 -0.00 -0.04 2.03 2.22 1oukA1 PRO 318 HG3 -0.05 0.03 0.03 -0.04 2.03 2.00 1oukA1 PRO 318 HD2 0.10 0.12 -0.02 -0.04 3.68 3.84 1oukA1 PRO 318 HD3 0.03 0.07 -0.15 -0.04 3.65 3.56 1oukA1 VAL 319 H 0.13 0.10 0.19 -0.55 8.24 8.10 1oukA1 VAL 319 HA 0.11 0.11 0.74 -0.75 4.13 4.33 1oukA1 VAL 319 HB 0.02 0.03 0.14 -0.04 2.12 2.28 1oukA1 VAL 319 HG13 0.06 -0.01 -0.03 -0.04 0.97 0.96 1oukA1 VAL 319 HG23 0.06 0.00 -0.04 -0.04 0.95 0.93 1oukA1 ALA 320 H -0.19 0.11 0.12 -0.55 8.40 7.90 1oukA1 ALA 320 HA -0.03 0.13 0.70 -0.75 4.34 4.39 1oukA1 ALA 320 HB3 -0.76 0.01 0.02 -0.04 1.41 0.63 1oukA1 ASP 321 H -0.02 0.12 0.14 -0.55 8.40 8.09 1oukA1 ASP 321 HA 0.05 0.05 0.52 -0.75 4.63 4.50 1oukA1 ASP 321 HB2 -0.02 0.04 0.09 -0.04 2.71 2.78 1oukA1 ASP 321 HB3 0.08 0.03 0.13 -0.04 2.70 2.90 1oukA1 PRO 322 HA 0.08 0.07 0.41 -0.51 4.44 4.49 1oukA1 PRO 322 HB2 0.07 -0.03 -0.00 -0.04 2.28 2.27 1oukA1 PRO 322 HB3 0.04 -0.00 0.05 -0.04 2.02 2.07 1oukA1 PRO 322 HG2 0.04 -0.01 0.08 -0.04 2.03 2.11 1oukA1 PRO 322 HG3 0.04 0.06 0.09 -0.04 2.03 2.19 1oukA1 PRO 322 HD2 0.08 0.08 0.20 -0.04 3.68 3.99 1oukA1 PRO 322 HD3 0.06 0.12 0.24 -0.04 3.65 4.03 1oukA1 TYR 323 H 0.08 0.22 0.14 -0.55 8.29 8.18 1oukA1 TYR 323 HA -0.16 0.14 0.84 -0.75 4.56 4.63 1oukA1 TYR 323 HB2 -0.95 0.10 -0.04 -0.04 3.06 2.12 1oukA1 TYR 323 HB3 -0.25 0.17 0.20 -0.04 2.98 3.06 1oukA1 TYR 323 HD2 -0.32 0.10 -0.04 -0.04 7.15 6.84 1oukA1 TYR 323 HE2 -0.04 0.00 -0.13 -0.04 6.85 6.64 1oukA1 ASP 324 H -0.16 0.25 0.04 -0.55 8.40 7.98 1oukA1 ASP 324 HA -0.11 0.03 0.59 -0.75 4.63 4.39 1oukA1 ASP 324 HB2 -0.03 0.06 0.06 -0.04 2.71 2.76 1oukA1 ASP 324 HB3 -0.07 0.06 0.19 -0.04 2.70 2.84 1oukA1 GLN 325 H -0.15 0.25 0.13 -0.55 8.47 8.16 1oukA1 GLN 325 HA 0.14 0.23 0.90 -0.75 4.36 4.88 1oukA1 GLN 325 HB2 -0.07 -0.06 0.18 -0.04 2.15 2.16 1oukA1 GLN 325 HB3 -0.31 0.12 -0.09 -0.04 2.02 1.70 1oukA1 GLN 325 HG2 -0.08 0.07 0.06 -0.04 2.40 2.42 1oukA1 GLN 325 HG3 -0.07 -0.09 -0.04 -0.04 2.39 2.16 1oukA1 GLN 325 HE21 0.09 0.38 0.17 -0.04 6.97 7.57 1oukA1 GLN 325 HE22 0.04 -0.04 0.07 -0.04 7.69 7.73 1oukA1 SER 326 H 0.03 0.15 -0.14 -0.55 8.46 7.94 1oukA1 SER 326 HA -0.03 0.11 0.42 -0.75 4.49 4.25 1oukA1 SER 326 HB2 0.02 0.03 0.05 -0.04 3.95 4.02 1oukA1 SER 326 HB3 0.01 0.02 0.09 -0.04 3.93 4.01 1oukA1 PHE 327 H 0.45 0.12 -0.46 -0.55 8.34 7.90 1oukA1 PHE 327 HA 0.16 0.05 0.29 -0.75 4.62 4.37 1oukA1 PHE 327 HB2 0.52 -0.00 0.02 -0.04 3.15 3.65 1oukA1 PHE 327 HB3 0.28 0.02 0.01 -0.04 3.06 3.32 1oukA1 PHE 327 HD2 0.26 -0.07 -0.12 -0.04 7.28 7.31 1oukA1 PHE 327 HE2 0.01 0.03 -0.03 -0.04 7.38 7.35 1oukA1 PHE 327 HZ 0.07 0.01 -0.01 -0.04 7.32 7.35 1oukA1 GLU 328 H -0.63 0.49 -0.42 -0.55 8.60 7.49 1oukA1 GLU 328 HA -0.48 0.05 0.38 -0.75 4.29 3.49 1oukA1 GLU 328 HB2 -0.28 0.08 0.05 -0.04 2.09 1.90 1oukA1 GLU 328 HB3 -0.23 -0.04 0.11 -0.04 1.99 1.78 1oukA1 GLU 328 HG2 -1.30 -0.05 0.05 -0.04 2.34 1.01 1oukA1 GLU 328 HG3 -0.29 0.02 0.07 -0.04 2.34 2.10 1oukA1 SER 329 H -0.04 0.40 -0.46 -0.55 8.46 7.81 1oukA1 SER 329 HA 0.01 0.18 0.85 -0.75 4.49 4.77 1oukA1 SER 329 HB2 -0.00 -0.05 0.18 -0.04 3.95 4.04 1oukA1 SER 329 HB3 -0.03 -0.01 -0.02 -0.04 3.93 3.82 1oukA1 ARG 330 H 0.18 0.46 -0.21 -0.55 8.46 8.34 1oukA1 ARG 330 HA 0.06 0.11 0.83 -0.75 4.34 4.58 1oukA1 ARG 330 HB2 0.15 -0.01 0.03 -0.04 1.90 2.03 1oukA1 ARG 330 HB3 0.19 0.01 0.00 -0.04 1.80 1.96 1oukA1 ARG 330 HG2 -0.16 -0.03 -0.14 -0.04 1.67 1.30 1oukA1 ARG 330 HG3 -0.02 -0.01 0.03 -0.04 1.67 1.62 1oukA1 ARG 330 HD2 -0.03 -0.01 -0.07 -0.04 3.22 3.07 1oukA1 ARG 330 HD3 0.04 0.03 -0.13 -0.04 3.22 3.12 1oukA1 ASP 331 H 0.02 0.18 0.12 -0.55 8.40 8.18 1oukA1 ASP 331 HA 0.19 0.17 0.88 -0.75 4.63 5.12 1oukA1 ASP 331 HB2 0.02 -0.01 0.16 -0.04 2.71 2.84 1oukA1 ASP 331 HB3 0.04 -0.02 -0.01 -0.04 2.70 2.68 1oukA1 LEU 332 H 0.19 0.27 0.12 -0.55 8.37 8.40 1oukA1 LEU 332 HA -0.23 0.19 0.83 -0.75 4.35 4.38 1oukA1 LEU 332 HB2 -1.89 0.03 -0.09 -0.04 1.64 -0.35 1oukA1 LEU 332 HB3 -0.73 -0.13 0.06 -0.04 1.64 0.80 1oukA1 LEU 332 HG -0.64 -0.05 -0.60 -0.04 1.64 0.31 1oukA1 LEU 332 HD13 -1.55 0.01 -0.17 -0.04 0.93 -0.82 1oukA1 LEU 332 HD23 -0.32 0.04 -0.03 -0.04 0.89 0.54 1oukA1 LEU 333 H -0.18 0.10 0.14 -0.55 8.37 7.89 1oukA1 LEU 333 HA 0.05 0.21 0.70 -0.75 4.35 4.56 1oukA1 LEU 333 HB2 -0.06 -0.05 0.12 -0.04 1.64 1.60 1oukA1 LEU 333 HB3 -0.00 -0.05 0.14 -0.04 1.64 1.69 1oukA1 LEU 333 HG -0.03 0.02 -0.06 -0.04 1.64 1.53 1oukA1 LEU 333 HD13 -0.03 0.02 0.02 -0.04 0.93 0.90 1oukA1 LEU 333 HD23 0.01 0.03 0.03 -0.04 0.89 0.92 1oukA1 ILE 334 H 0.09 0.21 0.15 -0.55 8.25 8.14 1oukA1 ILE 334 HA 0.28 0.10 0.33 -0.75 4.18 4.14 1oukA1 ILE 334 HB 0.07 -0.02 0.10 -0.04 1.89 1.99 1oukA1 ILE 334 HG12 0.17 -0.01 -0.32 -0.04 1.49 1.28 1oukA1 ILE 334 HG13 0.11 -0.05 0.02 -0.04 1.21 1.26 1oukA1 ILE 334 HG23 0.11 0.05 -0.19 -0.04 0.93 0.87 1oukA1 ILE 334 HD13 0.08 0.02 -0.23 -0.04 0.88 0.72 1oukA1 ASP 335 H 0.01 0.08 -0.17 -0.55 8.40 7.77 1oukA1 ASP 335 HA -0.05 0.14 0.36 -0.75 4.63 4.33 1oukA1 ASP 335 HB2 -0.05 -0.01 -0.01 -0.04 2.71 2.60 1oukA1 ASP 335 HB3 -0.04 0.08 0.04 -0.04 2.70 2.74 1oukA1 GLU 336 H -0.09 0.09 -0.35 -0.55 8.60 7.70 1oukA1 GLU 336 HA -0.14 0.10 0.50 -0.75 4.29 4.00 1oukA1 GLU 336 HB2 -0.35 -0.04 0.13 -0.04 2.09 1.78 1oukA1 GLU 336 HB3 -0.34 0.09 0.02 -0.04 1.99 1.71 1oukA1 GLU 336 HG2 -0.14 0.09 -0.00 -0.04 2.34 2.25 1oukA1 GLU 336 HG3 -0.12 -0.11 -0.01 -0.04 2.34 2.07 1oukA1 TRP 337 H -0.01 0.43 -0.12 -0.55 7.97 7.73 1oukA1 TRP 337 HA -0.18 0.08 0.41 -0.75 4.62 4.17 1oukA1 TRP 337 HB2 0.05 0.03 0.01 -0.04 3.23 3.28 1oukA1 TRP 337 HB3 0.09 0.13 -0.27 -0.04 3.23 3.13 1oukA1 TRP 337 HD1 0.04 -0.07 -0.26 -0.04 7.22 6.89 1oukA1 TRP 337 HE1 0.04 -0.01 -0.03 -0.04 10.20 10.16 1oukA1 TRP 337 HE3 -0.42 0.00 -0.01 -0.04 7.59 7.12 1oukA1 TRP 337 HZ2 0.06 0.28 -0.01 -0.04 7.44 7.74 1oukA1 TRP 337 HZ3 0.10 -0.02 -0.06 -0.04 7.13 7.11 1oukA1 TRP 337 HH2 0.24 0.30 0.03 -0.04 7.19 7.72 1oukA1 LYS 338 H 0.06 0.48 -0.22 -0.55 8.42 8.19 1oukA1 LYS 338 HA -0.39 0.06 0.36 -0.75 4.32 3.59 1oukA1 LYS 338 HB2 -0.31 0.06 0.08 -0.04 1.87 1.67 1oukA1 LYS 338 HB3 -0.16 0.09 0.17 -0.04 1.79 1.85 1oukA1 LYS 338 HG2 -0.16 -0.03 -0.19 -0.04 1.46 1.04 1oukA1 LYS 338 HG3 -1.51 -0.02 -0.05 -0.04 1.46 -0.17 1oukA1 LYS 338 HD2 -0.32 -0.04 -0.03 -0.04 1.69 1.26 1oukA1 LYS 338 HD3 -0.17 -0.05 -0.02 -0.04 1.68 1.39 1oukA1 LYS 338 HE2 -0.15 -0.00 -0.04 -0.04 2.99 2.76 1oukA1 LYS 338 HE3 -0.39 -0.07 -0.04 -0.04 2.99 2.45 1oukA1 SER 339 H -0.05 0.61 -0.02 -0.55 8.46 8.46 1oukA1 SER 339 HA 0.03 -0.02 0.38 -0.75 4.49 4.11 1oukA1 SER 339 HB2 -0.04 0.03 0.13 -0.04 3.95 4.03 1oukA1 SER 339 HB3 -0.06 0.05 0.14 -0.04 3.93 4.03 1oukA1 LEU 340 H -0.05 0.50 -0.29 -0.55 8.37 7.98 1oukA1 LEU 340 HA 0.01 -0.00 0.41 -0.75 4.35 4.02 1oukA1 LEU 340 HB2 -0.26 0.13 0.13 -0.04 1.64 1.60 1oukA1 LEU 340 HB3 -0.44 -0.00 -0.05 -0.04 1.64 1.11 1oukA1 LEU 340 HG -0.29 0.07 0.02 -0.04 1.64 1.40 1oukA1 LEU 340 HD13 -0.44 -0.02 -0.05 -0.04 0.93 0.39 1oukA1 LEU 340 HD23 -0.07 -0.02 -0.01 -0.04 0.89 0.76 1oukA1 THR 341 H 0.21 0.44 -0.34 -0.55 8.28 8.04 1oukA1 THR 341 HA 0.47 0.04 0.43 -0.75 4.39 4.57 1oukA1 THR 341 HB 0.45 0.21 0.21 -0.04 4.32 5.15 1oukA1 THR 341 HG23 0.62 -0.03 -0.21 -0.04 1.22 1.56 1oukA1 TYR 342 H 0.21 0.56 0.01 -0.55 8.29 8.52 1oukA1 TYR 342 HA -0.49 -0.01 0.33 -0.75 4.56 3.64 1oukA1 TYR 342 HB2 -0.60 0.01 0.05 -0.04 3.06 2.49 1oukA1 TYR 342 HB3 -0.19 0.13 0.11 -0.04 2.98 2.99 1oukA1 TYR 342 HD2 -0.80 0.04 -0.05 -0.04 7.15 6.29 1oukA1 TYR 342 HE2 -0.15 0.02 -0.12 -0.04 6.85 6.55 1oukA1 ASP 343 H 0.06 0.45 -0.30 -0.55 8.40 8.07 1oukA1 ASP 343 HA -0.14 -0.01 0.39 -0.75 4.63 4.12 1oukA1 ASP 343 HB2 0.05 0.12 0.06 -0.04 2.71 2.90 1oukA1 ASP 343 HB3 0.00 -0.01 -0.01 -0.04 2.70 2.64 1oukA1 GLU 344 H 0.10 0.38 -0.27 -0.55 8.60 8.26 1oukA1 GLU 344 HA 0.06 0.03 0.39 -0.75 4.29 4.02 1oukA1 GLU 344 HB2 0.14 0.18 0.20 -0.04 2.09 2.56 1oukA1 GLU 344 HB3 0.06 -0.03 -0.05 -0.04 1.99 1.93 1oukA1 GLU 344 HG2 0.22 0.14 0.08 -0.04 2.34 2.74 1oukA1 GLU 344 HG3 -0.00 -0.07 -0.01 -0.04 2.34 2.22 1oukA1 VAL 345 H -0.00 0.36 -0.20 -0.55 8.24 7.85 1oukA1 VAL 345 HA 0.04 0.04 0.33 -0.75 4.13 3.79 1oukA1 VAL 345 HB -0.16 0.02 0.14 -0.04 2.12 2.08 1oukA1 VAL 345 HG13 0.07 -0.01 -0.22 -0.04 0.97 0.77 1oukA1 VAL 345 HG23 0.16 0.02 -0.12 -0.04 0.95 0.97 1oukA1 ILE 346 H -0.27 0.44 0.02 -0.55 8.25 7.89 1oukA1 ILE 346 HA -0.04 0.06 0.38 -0.75 4.18 3.83 1oukA1 ILE 346 HB -0.15 -0.02 0.07 -0.04 1.89 1.75 1oukA1 ILE 346 HG12 -0.55 0.37 0.15 -0.04 1.49 1.42 1oukA1 ILE 346 HG13 -0.19 0.15 0.02 -0.04 1.21 1.15 1oukA1 ILE 346 HG23 -0.43 -0.02 0.02 -0.04 0.93 0.45 1oukA1 ILE 346 HD13 -0.31 -0.06 -0.06 -0.04 0.88 0.41 1oukA1 SER 347 H -0.02 0.36 -0.55 -0.55 8.46 7.71 1oukA1 SER 347 HA 0.00 0.08 0.64 -0.75 4.49 4.45 1oukA1 SER 347 HB2 0.00 -0.12 0.12 -0.04 3.95 3.92 1oukA1 SER 347 HB3 -0.01 0.05 0.09 -0.04 3.93 4.02 1oukA1 PHE 348 H 0.19 0.39 -0.43 -0.55 8.34 7.93 1oukA1 PHE 348 HA 0.01 0.00 0.55 -0.75 4.62 4.43 1oukA1 PHE 348 HB2 0.03 0.07 0.15 -0.04 3.15 3.37 1oukA1 PHE 348 HB3 0.04 0.08 0.19 -0.04 3.06 3.33 1oukA1 PHE 348 HD2 0.04 0.01 -0.08 -0.04 7.28 7.21 1oukA1 PHE 348 HE2 0.04 0.04 -0.11 -0.04 7.38 7.31 1oukA1 PHE 348 HZ 0.04 0.13 -0.54 -0.04 7.32 6.90 1oukA1 VAL 349 H -0.59 0.18 0.15 -0.55 8.24 7.43 1oukA1 VAL 349 HA -0.26 0.21 0.99 -0.75 4.13 4.31 1oukA1 VAL 349 HB -0.22 -0.03 0.15 -0.04 2.12 1.98 1oukA1 VAL 349 HG13 -0.12 0.02 -0.02 -0.04 0.97 0.82 1oukA1 VAL 349 HG23 -0.10 0.02 -0.08 -0.04 0.95 0.75 1oukA1 PRO 350 HA -0.14 0.17 0.41 -0.51 4.44 4.37 1oukA1 PRO 350 HB2 0.00 -0.08 0.01 -0.04 2.28 2.18 1oukA1 PRO 350 HB3 0.13 0.11 0.13 -0.04 2.02 2.35 1oukA1 PRO 350 HG2 0.08 -0.03 0.08 -0.04 2.03 2.12 1oukA1 PRO 350 HG3 0.30 0.04 0.06 -0.04 2.03 2.39 1oukA1 PRO 350 HD2 -0.08 0.04 0.19 -0.04 3.68 3.79 1oukA1 PRO 350 HD3 -0.09 0.32 0.18 -0.04 3.65 4.01 1oukA1 PRO 351 HA -0.04 0.13 0.30 -0.51 4.44 4.32 1oukA1 PRO 351 HB2 0.03 -0.05 0.08 -0.04 2.28 2.30 1oukA1 PRO 351 HB3 0.02 0.09 0.10 -0.04 2.02 2.19 1oukA1 PRO 351 HG2 0.06 -0.05 0.09 -0.04 2.03 2.08 1oukA1 PRO 351 HG3 0.10 0.02 0.07 -0.04 2.03 2.17 1oukA1 PRO 351 HD2 0.15 0.18 0.28 -0.04 3.68 4.25 1oukA1 PRO 351 HD3 0.08 0.28 0.21 -0.04 3.65 4.18