============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 47 rings ring int. center anis. iso. PHE 4 1.000 -4.322 38.912 22.509 -99.200 -91.000 HIS 12 0.900 2.413 27.408 36.170 -99.200 -91.000 HIS 14 0.900 5.545 22.386 35.132 -99.200 -91.000 TYR 26 0.840 16.696 10.957 17.050 -99.200 -91.000 PHE 27 1.000 17.062 12.395 21.738 -99.200 -91.000 PHE 58 1.000 0.193 17.056 35.305 -99.200 -91.000 PHE 62 1.000 5.409 15.427 33.848 -99.200 -91.000 TYR 64 0.840 2.479 6.045 30.492 -99.200 -91.000 TYR 65 0.840 6.976 12.678 29.027 -99.200 -91.000 TYR 81 0.840 16.697 24.883 17.699 -99.200 -91.000 PHE 83 1.000 9.222 25.954 26.172 -99.200 -91.000 TYR 94 0.840 10.022 36.890 29.493 -99.200 -91.000 TYR 99 0.840 15.324 23.069 33.531 -99.200 -91.000 HIS 102 0.900 18.562 18.479 41.952 -99.200 -91.000 TRP 114 1.040 13.679 9.896 35.367 -99.200 -91.000 TRP6 114 1.020 11.386 10.139 35.896 -99.200 -91.000 PHE 141 1.000 13.196 28.607 16.183 -99.200 -91.000 HIS 154 0.900 9.497 13.604 44.988 -99.200 -91.000 TRP 158 1.040 17.085 15.917 44.935 -99.200 -91.000 TRP6 158 1.020 15.634 15.079 43.258 -99.200 -91.000 TYR 169 0.840 24.369 27.540 35.413 -99.200 -91.000 PHE 191 1.000 7.901 17.768 53.507 -99.200 -91.000 HIS 194 0.900 10.604 21.550 49.474 -99.200 -91.000 TYR 198 0.840 10.735 28.949 47.744 -99.200 -91.000 HIS 207 0.900 12.982 38.285 40.672 -99.200 -91.000 HIS 211 0.900 3.608 24.405 40.042 -99.200 -91.000 HIS 235 0.900 -1.724 25.446 38.605 -99.200 -91.000 TYR 237 0.840 -6.213 27.161 38.981 -99.200 -91.000 HIS 238 0.900 -8.958 24.589 45.435 -99.200 -91.000 TYR 246 0.840 -9.875 36.931 45.429 -99.200 -91.000 HIS 255 0.900 1.079 37.128 37.212 -99.200 -91.000 PHE 256 1.000 -3.930 35.209 42.814 -99.200 -91.000 TRP 261 1.040 -6.808 21.568 28.032 -99.200 -91.000 TRP6 261 1.020 -9.081 20.920 28.049 -99.200 -91.000 TYR 264 0.840 -12.247 19.303 31.700 -99.200 -91.000 TRP 269 1.040 -13.296 24.979 37.126 -99.200 -91.000 TRP6 269 1.020 -13.945 24.637 34.890 -99.200 -91.000 HIS 275 0.900 -10.799 28.128 36.191 -99.200 -91.000 PHE 280 1.000 -7.789 34.219 40.318 -99.200 -91.000 TYR 287 0.840 -6.348 36.824 34.889 -99.200 -91.000 PHE 297 1.000 -2.551 19.318 31.589 -99.200 -91.000 TYR 305 0.840 -4.539 33.756 25.259 -99.200 -91.000 PHE 314 1.000 -11.185 35.508 30.875 -99.200 -91.000 PHE 319 1.000 -8.437 36.503 25.006 -99.200 -91.000 PHE 331 1.000 9.573 35.887 39.225 -99.200 -91.000 TYR 345 0.840 1.062 49.668 27.211 -99.200 -91.000 TYR 348 0.840 -0.921 43.478 23.408 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fkxA1 THR 4 HA -0.01 -0.02 0.17 -0.75 4.39 3.78 1fkxA1 THR 4 HB -0.00 0.01 0.06 -0.04 4.32 4.35 1fkxA1 THR 4 HG23 -0.01 -0.00 0.08 -0.04 1.22 1.24 1fkxA1 PRO 5 HA -0.02 0.23 0.90 -0.51 4.44 5.03 1fkxA1 PRO 5 HB2 -0.08 0.00 0.05 -0.04 2.28 2.21 1fkxA1 PRO 5 HB3 -0.06 0.01 0.08 -0.04 2.02 2.01 1fkxA1 PRO 5 HG2 -0.06 0.06 -0.00 -0.04 2.03 1.98 1fkxA1 PRO 5 HG3 -0.04 0.08 -0.13 -0.04 2.03 1.90 1fkxA1 PRO 5 HD2 -0.05 0.00 0.04 -0.04 3.68 3.63 1fkxA1 PRO 5 HD3 -0.03 0.28 0.09 -0.04 3.65 3.94 1fkxA1 ALA 6 H 0.04 0.20 -0.43 -0.55 8.40 7.66 1fkxA1 ALA 6 HA 0.16 0.02 0.28 -0.75 4.34 4.05 1fkxA1 ALA 6 HB3 0.12 0.02 -0.21 -0.04 1.41 1.30 1fkxA1 PHE 7 H -0.08 0.85 0.39 -0.55 8.34 8.95 1fkxA1 PHE 7 HA -0.05 0.07 0.59 -0.75 4.62 4.48 1fkxA1 PHE 7 HB2 -0.75 -0.07 -0.08 -0.04 3.15 2.21 1fkxA1 PHE 7 HB3 -0.90 0.04 0.22 -0.04 3.06 2.38 1fkxA1 PHE 7 HD2 -0.12 0.03 0.06 -0.04 7.28 7.20 1fkxA1 PHE 7 HE2 -0.03 0.10 -0.03 -0.04 7.38 7.38 1fkxA1 PHE 7 HZ -0.66 0.00 -0.09 -0.04 7.32 6.53 1fkxA1 ASN 8 H -0.17 0.10 -0.20 -0.55 8.53 7.71 1fkxA1 ASN 8 HA -0.21 0.21 0.64 -0.75 4.76 4.64 1fkxA1 ASN 8 HB2 -0.10 -0.06 0.04 -0.04 2.88 2.72 1fkxA1 ASN 8 HB3 -0.14 -0.03 0.15 -0.04 2.79 2.73 1fkxA1 ASN 8 HD21 -0.06 0.00 0.02 -0.04 7.03 6.95 1fkxA1 ASN 8 HD22 -0.06 -0.04 0.03 -0.04 7.74 7.63 1fkxA1 LYS 9 H -0.69 0.58 -0.39 -0.55 8.42 7.37 1fkxA1 LYS 9 HA -0.24 0.12 0.67 -0.75 4.32 4.12 1fkxA1 LYS 9 HB2 -1.77 -0.09 -0.10 -0.04 1.87 -0.14 1fkxA1 LYS 9 HB3 -0.21 0.08 0.03 -0.04 1.79 1.65 1fkxA1 LYS 9 HG2 -0.23 0.10 0.08 -0.04 1.46 1.37 1fkxA1 LYS 9 HG3 -0.51 -0.15 -0.41 -0.04 1.46 0.35 1fkxA1 LYS 9 HD2 -0.40 -0.08 -0.03 -0.04 1.69 1.14 1fkxA1 LYS 9 HD3 -0.14 0.14 0.06 -0.04 1.68 1.70 1fkxA1 LYS 9 HE2 -0.07 -0.04 0.01 -0.04 2.99 2.85 1fkxA1 LYS 9 HE3 -0.08 0.03 0.02 -0.04 2.99 2.92 1fkxA1 PRO 10 HA -0.00 0.22 0.43 -0.51 4.44 4.58 1fkxA1 PRO 10 HB2 0.03 -0.03 0.02 -0.04 2.28 2.25 1fkxA1 PRO 10 HB3 0.01 -0.01 0.07 -0.04 2.02 2.05 1fkxA1 PRO 10 HG2 0.00 0.01 0.06 -0.04 2.03 2.06 1fkxA1 PRO 10 HG3 -0.01 0.05 0.08 -0.04 2.03 2.12 1fkxA1 PRO 10 HD2 0.22 0.10 0.12 -0.04 3.68 4.07 1fkxA1 PRO 10 HD3 -0.02 0.12 0.23 -0.04 3.65 3.94 1fkxA1 LYS 11 H 0.04 0.25 0.48 -0.55 8.42 8.63 1fkxA1 LYS 11 HA 0.21 0.17 0.88 -0.75 4.32 4.82 1fkxA1 LYS 11 HB2 0.04 -0.06 0.00 -0.04 1.87 1.81 1fkxA1 LYS 11 HB3 0.13 -0.11 0.13 -0.04 1.79 1.90 1fkxA1 LYS 11 HG2 0.17 -0.00 -0.02 -0.04 1.46 1.57 1fkxA1 LYS 11 HG3 -0.02 0.34 -0.15 -0.04 1.46 1.59 1fkxA1 LYS 11 HD2 -0.09 -0.11 -0.06 -0.04 1.69 1.39 1fkxA1 LYS 11 HD3 -0.45 -0.15 0.01 -0.04 1.68 1.05 1fkxA1 LYS 11 HE2 -0.37 -0.23 0.03 -0.04 2.99 2.38 1fkxA1 LYS 11 HE3 -0.40 0.06 0.16 -0.04 2.99 2.77 1fkxA1 VAL 12 H 0.14 0.26 0.22 -0.55 8.24 8.31 1fkxA1 VAL 12 HA 0.12 0.25 0.99 -0.75 4.13 4.74 1fkxA1 VAL 12 HB 0.11 -0.02 0.13 -0.04 2.12 2.31 1fkxA1 VAL 12 HG13 0.21 -0.01 -0.32 -0.04 0.97 0.81 1fkxA1 VAL 12 HG23 0.10 0.00 -0.15 -0.04 0.95 0.86 1fkxA1 GLU 13 H 0.04 0.65 0.34 -0.55 8.60 9.08 1fkxA1 GLU 13 HA 0.11 0.16 1.08 -0.75 4.29 4.88 1fkxA1 GLU 13 HB2 0.07 0.07 -0.02 -0.04 2.09 2.17 1fkxA1 GLU 13 HB3 0.05 0.02 0.11 -0.04 1.99 2.13 1fkxA1 GLU 13 HG2 0.13 -0.10 -0.18 -0.04 2.34 2.14 1fkxA1 GLU 13 HG3 0.13 0.04 0.16 -0.04 2.34 2.63 1fkxA1 LEU 14 H 0.12 0.13 0.07 -0.55 8.37 8.14 1fkxA1 LEU 14 HA 0.02 0.21 0.89 -0.75 4.35 4.72 1fkxA1 LEU 14 HB2 0.11 -0.03 -0.03 -0.04 1.64 1.65 1fkxA1 LEU 14 HB3 0.07 -0.02 -0.12 -0.04 1.64 1.53 1fkxA1 LEU 14 HG -0.16 0.03 -0.12 -0.04 1.64 1.35 1fkxA1 LEU 14 HD13 0.05 0.01 -0.28 -0.04 0.93 0.66 1fkxA1 LEU 14 HD23 -0.15 0.05 -0.18 -0.04 0.89 0.56 1fkxA1 HIS 15 H 0.17 -0.00 -0.07 -0.55 8.41 7.97 1fkxA1 HIS 15 HA -0.02 0.25 0.87 -0.75 4.63 4.98 1fkxA1 HIS 15 HB2 -0.01 0.06 -0.33 -0.04 3.26 2.94 1fkxA1 HIS 15 HB3 0.03 -0.05 -0.01 -0.04 3.20 3.13 1fkxA1 HIS 15 HD2 0.11 -0.13 -0.25 -0.04 6.97 6.65 1fkxA1 HIS 15 HE1 -0.91 -0.08 -0.09 -0.04 7.75 6.63 1fkxA1 VAL 16 H -0.05 0.46 0.04 -0.55 8.24 8.14 1fkxA1 VAL 16 HA 0.23 0.09 0.70 -0.75 4.13 4.40 1fkxA1 VAL 16 HB 0.25 -0.15 -0.14 -0.04 2.12 2.04 1fkxA1 VAL 16 HG13 0.28 0.00 -0.16 -0.04 0.97 1.05 1fkxA1 VAL 16 HG23 0.36 0.03 -0.27 -0.04 0.95 1.03 1fkxA1 HIS 17 H 0.40 0.78 0.25 -0.55 8.41 9.30 1fkxA1 HIS 17 HA 0.12 0.24 0.88 -0.75 4.63 5.11 1fkxA1 HIS 17 HB2 0.30 -0.03 0.05 -0.04 3.26 3.54 1fkxA1 HIS 17 HB3 0.22 -0.07 -0.05 -0.04 3.20 3.26 1fkxA1 HIS 17 HD2 0.39 0.42 -0.06 -0.04 6.97 7.68 1fkxA1 HIS 17 HE1 0.26 -0.06 -0.12 -0.04 7.75 7.78 1fkxA1 LEU 18 H 0.10 0.72 0.31 -0.55 8.37 8.96 1fkxA1 LEU 18 HA -0.25 0.14 0.22 -0.75 4.35 3.70 1fkxA1 LEU 18 HB2 -0.33 0.05 -0.01 -0.04 1.64 1.31 1fkxA1 LEU 18 HB3 -0.08 -0.06 0.08 -0.04 1.64 1.54 1fkxA1 LEU 18 HG -0.12 -0.02 -0.37 -0.04 1.64 1.08 1fkxA1 LEU 18 HD13 -0.26 0.01 -0.17 -0.04 0.93 0.47 1fkxA1 LEU 18 HD23 -0.46 0.01 -0.13 -0.04 0.89 0.27 1fkxA1 ASP 19 H 0.19 0.09 -0.05 -0.55 8.40 8.08 1fkxA1 ASP 19 HA 0.17 0.13 0.31 -0.75 4.63 4.49 1fkxA1 ASP 19 HB2 0.34 0.07 0.10 -0.04 2.71 3.18 1fkxA1 ASP 19 HB3 0.19 0.03 0.05 -0.04 2.70 2.93 1fkxA1 GLY 20 H 0.28 0.34 -1.11 -0.55 8.43 7.39 1fkxA1 GLY 20 HA2 0.13 0.18 0.73 -0.51 4.01 4.54 1fkxA1 GLY 20 HA3 0.31 -0.04 0.26 -0.51 4.01 4.03 1fkxA1 ALA 21 H 0.14 0.51 -0.21 -0.55 8.40 8.30 1fkxA1 ALA 21 HA 0.10 -0.01 0.74 -0.75 4.34 4.42 1fkxA1 ALA 21 HB3 0.31 0.01 -0.01 -0.04 1.41 1.67 1fkxA1 ILE 22 H -0.05 0.12 -0.10 -0.55 8.25 7.67 1fkxA1 ILE 22 HA 0.04 0.20 0.77 -0.75 4.18 4.43 1fkxA1 ILE 22 HB -0.18 0.01 -0.10 -0.04 1.89 1.58 1fkxA1 ILE 22 HG12 0.04 0.08 -0.14 -0.04 1.49 1.43 1fkxA1 ILE 22 HG13 0.01 -0.09 -0.18 -0.04 1.21 0.92 1fkxA1 ILE 22 HG23 0.02 0.03 -0.01 -0.04 0.93 0.93 1fkxA1 ILE 22 HD13 0.03 0.00 -0.10 -0.04 0.88 0.78 1fkxA1 LYS 23 H 0.02 0.14 0.09 -0.55 8.42 8.11 1fkxA1 LYS 23 HA -0.02 0.26 0.67 -0.75 4.32 4.48 1fkxA1 LYS 23 HB2 0.02 -0.01 0.16 -0.04 1.87 2.00 1fkxA1 LYS 23 HB3 -0.00 -0.18 0.04 -0.04 1.79 1.60 1fkxA1 LYS 23 HG2 -0.01 0.06 0.03 -0.04 1.46 1.50 1fkxA1 LYS 23 HG3 -0.00 0.08 -0.03 -0.04 1.46 1.47 1fkxA1 LYS 23 HD2 -0.02 0.06 -0.01 -0.04 1.69 1.69 1fkxA1 LYS 23 HD3 -0.00 0.07 0.00 -0.04 1.68 1.71 1fkxA1 LYS 23 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.92 1fkxA1 LYS 23 HE3 -0.01 -0.15 -0.00 -0.04 2.99 2.78 1fkxA1 PRO 24 HA -0.07 0.12 0.38 -0.51 4.44 4.36 1fkxA1 PRO 24 HB2 -0.02 -0.05 0.06 -0.04 2.28 2.23 1fkxA1 PRO 24 HB3 -0.04 0.09 0.08 -0.04 2.02 2.11 1fkxA1 PRO 24 HG2 -0.03 0.09 0.07 -0.04 2.03 2.13 1fkxA1 PRO 24 HG3 -0.06 0.12 0.04 -0.04 2.03 2.09 1fkxA1 PRO 24 HD2 -0.02 0.06 0.20 -0.04 3.68 3.88 1fkxA1 PRO 24 HD3 -0.04 0.29 0.25 -0.04 3.65 4.12 1fkxA1 GLU 25 H -0.01 0.13 -0.32 -0.55 8.60 7.85 1fkxA1 GLU 25 HA 0.00 0.07 0.32 -0.75 4.29 3.93 1fkxA1 GLU 25 HB2 -0.01 -0.02 -0.00 -0.04 2.09 2.02 1fkxA1 GLU 25 HB3 -0.02 0.07 -0.06 -0.04 1.99 1.95 1fkxA1 GLU 25 HG2 -0.01 0.08 -0.00 -0.04 2.34 2.36 1fkxA1 GLU 25 HG3 -0.01 -0.02 0.01 -0.04 2.34 2.27 1fkxA1 THR 26 H 0.02 0.14 -0.23 -0.55 8.28 7.66 1fkxA1 THR 26 HA 0.03 0.09 0.52 -0.75 4.39 4.28 1fkxA1 THR 26 HB 0.10 0.05 0.07 -0.04 4.32 4.51 1fkxA1 THR 26 HG23 0.32 0.02 -0.06 -0.04 1.22 1.46 1fkxA1 ILE 27 H 0.04 0.38 -0.25 -0.55 8.25 7.88 1fkxA1 ILE 27 HA 0.13 0.05 0.23 -0.75 4.18 3.83 1fkxA1 ILE 27 HB -0.02 0.11 0.11 -0.04 1.89 2.05 1fkxA1 ILE 27 HG12 -0.09 0.02 -0.09 -0.04 1.49 1.29 1fkxA1 ILE 27 HG13 -0.06 -0.00 -0.10 -0.04 1.21 1.00 1fkxA1 ILE 27 HG23 0.03 0.01 -0.17 -0.04 0.93 0.76 1fkxA1 ILE 27 HD13 -0.37 -0.02 -0.20 -0.04 0.88 0.25 1fkxA1 LEU 28 H 0.04 0.51 -0.18 -0.55 8.37 8.19 1fkxA1 LEU 28 HA 0.03 0.06 0.34 -0.75 4.35 4.02 1fkxA1 LEU 28 HB2 0.02 0.13 0.13 -0.04 1.64 1.88 1fkxA1 LEU 28 HB3 0.03 0.04 0.01 -0.04 1.64 1.68 1fkxA1 LEU 28 HG 0.01 0.04 -0.07 -0.04 1.64 1.57 1fkxA1 LEU 28 HD13 -0.00 -0.01 -0.18 -0.04 0.93 0.70 1fkxA1 LEU 28 HD23 0.00 -0.04 -0.20 -0.04 0.89 0.61 1fkxA1 TYR 29 H 0.11 0.41 -0.31 -0.55 8.29 7.95 1fkxA1 TYR 29 HA -0.11 -0.02 0.29 -0.75 4.56 3.97 1fkxA1 TYR 29 HB2 -0.16 -0.01 0.13 -0.04 3.06 2.99 1fkxA1 TYR 29 HB3 -0.29 0.10 0.22 -0.04 2.98 2.97 1fkxA1 TYR 29 HD2 -0.97 0.01 -0.04 -0.04 7.15 6.11 1fkxA1 TYR 29 HE2 -0.42 -0.01 -0.04 -0.04 6.85 6.33 1fkxA1 PHE 30 H 0.15 0.54 -0.12 -0.55 8.34 8.36 1fkxA1 PHE 30 HA -0.20 0.00 0.51 -0.75 4.62 4.17 1fkxA1 PHE 30 HB2 0.04 0.05 0.00 -0.04 3.15 3.20 1fkxA1 PHE 30 HB3 -0.00 0.16 0.06 -0.04 3.06 3.24 1fkxA1 PHE 30 HD2 0.06 0.07 -0.05 -0.04 7.28 7.32 1fkxA1 PHE 30 HE2 0.13 -0.06 -0.07 -0.04 7.38 7.35 1fkxA1 PHE 30 HZ 0.13 0.01 -0.20 -0.04 7.32 7.22 1fkxA1 GLY 31 H 0.05 0.39 -0.35 -0.55 8.43 7.98 1fkxA1 GLY 31 HA2 0.04 0.05 0.46 -0.51 4.01 4.04 1fkxA1 GLY 31 HA3 0.02 0.05 0.34 -0.51 4.01 3.91 1fkxA1 LYS 32 H -0.05 0.40 -0.00 -0.55 8.42 8.21 1fkxA1 LYS 32 HA -0.04 0.03 0.37 -0.75 4.32 3.93 1fkxA1 LYS 32 HB2 -0.13 0.08 0.18 -0.04 1.87 1.96 1fkxA1 LYS 32 HB3 -0.07 -0.03 0.05 -0.04 1.79 1.69 1fkxA1 LYS 32 HG2 -0.03 -0.02 0.05 -0.04 1.46 1.41 1fkxA1 LYS 32 HG3 -0.03 0.13 0.11 -0.04 1.46 1.62 1fkxA1 LYS 32 HD2 -0.02 -0.02 0.00 -0.04 1.69 1.61 1fkxA1 LYS 32 HD3 -0.03 -0.02 0.02 -0.04 1.68 1.61 1fkxA1 LYS 32 HE2 -0.01 -0.01 0.02 -0.04 2.99 2.94 1fkxA1 LYS 32 HE3 -0.01 0.00 0.03 -0.04 2.99 2.97 1fkxA1 LYS 33 H -0.25 0.49 -0.03 -0.55 8.42 8.07 1fkxA1 LYS 33 HA -0.15 -0.02 0.31 -0.75 4.32 3.71 1fkxA1 LYS 33 HB2 -0.62 0.25 0.19 -0.04 1.87 1.64 1fkxA1 LYS 33 HB3 -0.10 0.04 0.01 -0.04 1.79 1.70 1fkxA1 LYS 33 HG2 -0.19 -0.02 0.08 -0.04 1.46 1.29 1fkxA1 LYS 33 HG3 -0.55 -0.05 0.01 -0.04 1.46 0.83 1fkxA1 LYS 33 HD2 0.08 -0.01 -0.06 -0.04 1.69 1.66 1fkxA1 LYS 33 HD3 -0.01 0.04 -0.05 -0.04 1.68 1.63 1fkxA1 LYS 33 HE2 0.07 -0.04 -0.01 -0.04 2.99 2.97 1fkxA1 LYS 33 HE3 -0.00 -0.00 0.01 -0.04 2.99 2.95 1fkxA1 ARG 34 H -0.01 0.48 -0.37 -0.55 8.46 8.01 1fkxA1 ARG 34 HA 0.01 0.12 0.94 -0.75 4.34 4.66 1fkxA1 ARG 34 HB2 0.03 0.08 0.05 -0.04 1.90 2.02 1fkxA1 ARG 34 HB3 0.02 -0.06 0.12 -0.04 1.80 1.85 1fkxA1 ARG 34 HG2 0.06 -0.10 -0.05 -0.04 1.67 1.54 1fkxA1 ARG 34 HG3 0.12 -0.04 -0.01 -0.04 1.67 1.69 1fkxA1 ARG 34 HD2 0.03 -0.13 0.04 -0.04 3.22 3.12 1fkxA1 ARG 34 HD3 0.04 0.13 0.06 -0.04 3.22 3.41 1fkxA1 GLY 35 H -0.02 0.38 -0.16 -0.55 8.43 8.08 1fkxA1 GLY 35 HA2 -0.01 -0.03 0.34 -0.51 4.01 3.80 1fkxA1 GLY 35 HA3 0.00 -0.04 0.38 -0.51 4.01 3.85 1fkxA1 ILE 36 H 0.01 0.45 0.03 -0.55 8.25 8.19 1fkxA1 ILE 36 HA 0.02 0.11 0.81 -0.75 4.18 4.35 1fkxA1 ILE 36 HB 0.02 -0.04 0.01 -0.04 1.89 1.84 1fkxA1 ILE 36 HG12 0.02 0.01 -0.11 -0.04 1.49 1.36 1fkxA1 ILE 36 HG13 0.02 0.02 -0.33 -0.04 1.21 0.88 1fkxA1 ILE 36 HG23 0.01 0.02 -0.17 -0.04 0.93 0.75 1fkxA1 ILE 36 HD13 0.01 -0.01 -0.11 -0.04 0.88 0.74 1fkxA1 ALA 37 H 0.02 0.12 0.10 -0.55 8.40 8.10 1fkxA1 ALA 37 HA 0.02 0.04 0.55 -0.75 4.34 4.18 1fkxA1 ALA 37 HB3 0.03 0.01 0.04 -0.04 1.41 1.45 1fkxA1 LEU 38 H 0.02 0.11 0.21 -0.55 8.37 8.16 1fkxA1 LEU 38 HA 0.05 0.35 0.87 -0.75 4.35 4.87 1fkxA1 LEU 38 HB2 0.01 -0.03 0.11 -0.04 1.64 1.69 1fkxA1 LEU 38 HB3 0.01 -0.07 0.12 -0.04 1.64 1.65 1fkxA1 LEU 38 HG 0.03 -0.09 -0.06 -0.04 1.64 1.47 1fkxA1 LEU 38 HD13 0.06 0.04 -0.02 -0.04 0.93 0.97 1fkxA1 LEU 38 HD23 0.03 0.04 -0.04 -0.04 0.89 0.87 1fkxA1 PRO 39 HA 0.00 0.12 0.53 -0.51 4.44 4.59 1fkxA1 PRO 39 HB2 -0.22 0.00 0.12 -0.04 2.28 2.14 1fkxA1 PRO 39 HB3 -0.05 0.04 0.09 -0.04 2.02 2.07 1fkxA1 PRO 39 HG2 -0.18 -0.02 -0.05 -0.04 2.03 1.74 1fkxA1 PRO 39 HG3 -0.49 0.04 0.05 -0.04 2.03 1.58 1fkxA1 PRO 39 HD2 0.01 0.08 0.21 -0.04 3.68 3.93 1fkxA1 PRO 39 HD3 0.10 0.27 0.21 -0.04 3.65 4.20 1fkxA1 ALA 40 H -0.02 0.24 -0.42 -0.55 8.40 7.66 1fkxA1 ALA 40 HA -0.02 0.08 0.33 -0.75 4.34 3.97 1fkxA1 ALA 40 HB3 -0.04 0.02 -0.15 -0.04 1.41 1.20 1fkxA1 ASP 41 H -0.01 0.15 0.07 -0.55 8.40 8.06 1fkxA1 ASP 41 HA -0.01 0.26 0.84 -0.75 4.63 4.97 1fkxA1 ASP 41 HB2 -0.01 -0.01 0.08 -0.04 2.71 2.74 1fkxA1 ASP 41 HB3 -0.00 0.03 0.17 -0.04 2.70 2.86 1fkxA1 THR 42 H -0.01 0.22 -0.20 -0.55 8.28 7.74 1fkxA1 THR 42 HA -0.01 0.21 0.78 -0.75 4.39 4.63 1fkxA1 THR 42 HB -0.01 -0.07 0.08 -0.04 4.32 4.27 1fkxA1 THR 42 HG23 -0.01 -0.04 -0.06 -0.04 1.22 1.08 1fkxA1 VAL 43 H -0.01 0.24 0.09 -0.55 8.24 8.02 1fkxA1 VAL 43 HA -0.01 0.12 0.26 -0.75 4.13 3.74 1fkxA1 VAL 43 HB -0.01 -0.03 -0.06 -0.04 2.12 1.98 1fkxA1 VAL 43 HG13 -0.00 0.02 0.06 -0.04 0.97 1.00 1fkxA1 VAL 43 HG23 -0.01 0.01 -0.13 -0.04 0.95 0.79 1fkxA1 GLU 44 H -0.01 0.07 -0.24 -0.55 8.60 7.88 1fkxA1 GLU 44 HA -0.00 0.14 0.33 -0.75 4.29 4.00 1fkxA1 GLU 44 HB2 -0.00 -0.08 0.07 -0.04 2.09 2.04 1fkxA1 GLU 44 HB3 -0.00 0.10 -0.05 -0.04 1.99 2.00 1fkxA1 GLU 44 HG2 0.00 0.07 0.00 -0.04 2.34 2.37 1fkxA1 GLU 44 HG3 0.00 0.06 0.00 -0.04 2.34 2.36 1fkxA1 GLU 45 H -0.01 0.06 -0.09 -0.55 8.60 8.00 1fkxA1 GLU 45 HA -0.02 0.14 0.50 -0.75 4.29 4.16 1fkxA1 GLU 45 HB2 -0.02 -0.08 0.11 -0.04 2.09 2.06 1fkxA1 GLU 45 HB3 -0.03 0.07 0.00 -0.04 1.99 1.99 1fkxA1 GLU 45 HG2 -0.01 -0.02 -0.00 -0.04 2.34 2.27 1fkxA1 GLU 45 HG3 -0.01 0.03 0.02 -0.04 2.34 2.34 1fkxA1 LEU 46 H -0.03 0.47 -0.40 -0.55 8.37 7.87 1fkxA1 LEU 46 HA -0.07 0.06 0.40 -0.75 4.35 3.98 1fkxA1 LEU 46 HB2 -0.03 -0.01 -0.09 -0.04 1.64 1.47 1fkxA1 LEU 46 HB3 -0.03 0.07 0.09 -0.04 1.64 1.73 1fkxA1 LEU 46 HG -0.05 -0.02 -0.10 -0.04 1.64 1.43 1fkxA1 LEU 46 HD13 -0.05 -0.01 0.04 -0.04 0.93 0.87 1fkxA1 LEU 46 HD23 -0.01 0.02 -0.09 -0.04 0.89 0.77 1fkxA1 ARG 47 H -0.02 0.48 -0.15 -0.55 8.46 8.21 1fkxA1 ARG 47 HA -0.02 -0.01 0.37 -0.75 4.34 3.92 1fkxA1 ARG 47 HB2 -0.00 0.15 0.25 -0.04 1.90 2.25 1fkxA1 ARG 47 HB3 0.01 0.01 -0.03 -0.04 1.80 1.75 1fkxA1 ARG 47 HG2 -0.01 0.01 0.10 -0.04 1.67 1.73 1fkxA1 ARG 47 HG3 -0.01 -0.04 0.06 -0.04 1.67 1.64 1fkxA1 ARG 47 HD2 0.01 -0.04 -0.01 -0.04 3.22 3.15 1fkxA1 ARG 47 HD3 0.02 0.05 0.02 -0.04 3.22 3.27 1fkxA1 ASN 48 H -0.02 0.17 -0.43 -0.55 8.53 7.71 1fkxA1 ASN 48 HA 0.01 0.14 0.65 -0.75 4.76 4.81 1fkxA1 ASN 48 HB2 -0.02 0.02 0.05 -0.04 2.88 2.88 1fkxA1 ASN 48 HB3 0.00 -0.01 0.02 -0.04 2.79 2.76 1fkxA1 ASN 48 HD21 0.01 -0.08 -0.14 -0.04 7.03 6.78 1fkxA1 ASN 48 HD22 -0.00 -0.07 -0.06 -0.04 7.74 7.57 1fkxA1 ILE 49 H -0.09 0.29 -0.15 -0.55 8.25 7.75 1fkxA1 ILE 49 HA -0.13 0.07 0.65 -0.75 4.18 4.02 1fkxA1 ILE 49 HB -0.31 -0.02 0.16 -0.04 1.89 1.67 1fkxA1 ILE 49 HG12 -0.11 0.29 0.08 -0.04 1.49 1.70 1fkxA1 ILE 49 HG13 -0.16 0.06 -0.05 -0.04 1.21 1.02 1fkxA1 ILE 49 HG23 -0.80 -0.02 0.01 -0.04 0.93 0.07 1fkxA1 ILE 49 HD13 -0.08 -0.02 -0.04 -0.04 0.88 0.69 1fkxA1 ILE 50 H -0.10 0.48 0.06 -0.55 8.25 8.14 1fkxA1 ILE 50 HA 0.09 0.01 0.33 -0.75 4.18 3.86 1fkxA1 ILE 50 HB -0.02 0.01 0.08 -0.04 1.89 1.91 1fkxA1 ILE 50 HG12 0.22 -0.00 -0.00 -0.04 1.49 1.67 1fkxA1 ILE 50 HG13 -0.05 0.05 0.08 -0.04 1.21 1.24 1fkxA1 ILE 50 HG23 0.06 -0.02 -0.22 -0.04 0.93 0.70 1fkxA1 ILE 50 HD13 -0.05 -0.04 -0.10 -0.04 0.88 0.65 1fkxA1 GLY 51 H 0.01 0.24 -0.11 -0.55 8.43 8.02 1fkxA1 GLY 51 HA2 0.06 0.02 0.44 -0.51 4.01 4.02 1fkxA1 GLY 51 HA3 0.07 0.09 0.36 -0.51 4.01 4.01 1fkxA1 MET 52 H 0.16 0.29 0.26 -0.55 8.47 8.63 1fkxA1 MET 52 HA 0.10 0.14 0.94 -0.75 4.52 4.94 1fkxA1 MET 52 HB2 0.21 -0.07 0.09 -0.04 2.15 2.35 1fkxA1 MET 52 HB3 0.10 0.03 0.02 -0.04 2.03 2.13 1fkxA1 MET 52 HG2 0.15 0.18 -0.15 -0.04 2.63 2.77 1fkxA1 MET 52 HG3 0.24 0.10 0.02 -0.04 2.56 2.88 1fkxA1 MET 52 HE3 0.15 0.01 -0.07 -0.04 2.10 2.15 1fkxA1 ASP 53 H 0.07 0.11 0.15 -0.55 8.40 8.18 1fkxA1 ASP 53 HA 0.14 0.15 0.65 -0.75 4.63 4.81 1fkxA1 ASP 53 HB2 0.07 0.05 0.08 -0.04 2.71 2.87 1fkxA1 ASP 53 HB3 0.06 -0.07 0.10 -0.04 2.70 2.76 1fkxA1 LYS 54 H 0.02 0.10 0.17 -0.55 8.42 8.16 1fkxA1 LYS 54 HA 0.01 0.19 0.83 -0.75 4.32 4.59 1fkxA1 LYS 54 HB2 -0.03 0.08 -0.03 -0.04 1.87 1.85 1fkxA1 LYS 54 HB3 -0.01 0.01 0.15 -0.04 1.79 1.90 1fkxA1 LYS 54 HG2 0.03 -0.00 -0.01 -0.04 1.46 1.44 1fkxA1 LYS 54 HG3 0.06 -0.01 -0.24 -0.04 1.46 1.23 1fkxA1 LYS 54 HD2 0.03 -0.10 0.06 -0.04 1.69 1.64 1fkxA1 LYS 54 HD3 0.01 0.06 0.01 -0.04 1.68 1.71 1fkxA1 LYS 54 HE2 0.03 0.00 0.00 -0.04 2.99 2.98 1fkxA1 LYS 54 HE3 0.02 0.00 -0.00 -0.04 2.99 2.97 1fkxA1 PRO 55 HA -0.32 0.16 0.46 -0.51 4.44 4.23 1fkxA1 PRO 55 HB2 -0.23 -0.04 0.12 -0.04 2.28 2.09 1fkxA1 PRO 55 HB3 -0.34 -0.03 0.07 -0.04 2.02 1.67 1fkxA1 PRO 55 HG2 -0.49 -0.04 0.16 -0.04 2.03 1.62 1fkxA1 PRO 55 HG3 -1.26 0.32 0.17 -0.04 2.03 1.22 1fkxA1 PRO 55 HD2 -0.18 0.05 0.23 -0.04 3.68 3.74 1fkxA1 PRO 55 HD3 -0.42 0.13 0.19 -0.04 3.65 3.51 1fkxA1 LEU 56 H -0.10 0.49 0.17 -0.55 8.37 8.39 1fkxA1 LEU 56 HA -0.01 0.15 0.76 -0.75 4.35 4.50 1fkxA1 LEU 56 HB2 0.06 0.15 0.19 -0.04 1.64 2.00 1fkxA1 LEU 56 HB3 0.08 -0.58 0.32 -0.04 1.64 1.42 1fkxA1 LEU 56 HG 0.05 0.10 0.02 -0.04 1.64 1.77 1fkxA1 LEU 56 HD13 0.11 -0.06 -0.19 -0.04 0.93 0.75 1fkxA1 LEU 56 HD23 0.04 -0.03 0.04 -0.04 0.89 0.90 1fkxA1 SER 57 H 0.07 0.18 0.25 -0.55 8.46 8.42 1fkxA1 SER 57 HA -0.00 0.42 0.51 -0.75 4.49 4.67 1fkxA1 SER 57 HB2 0.01 -0.03 0.18 -0.04 3.95 4.07 1fkxA1 SER 57 HB3 0.00 0.21 -0.15 -0.04 3.93 3.95 1fkxA1 LEU 58 H 0.05 0.21 0.17 -0.55 8.37 8.26 1fkxA1 LEU 58 HA 0.19 0.14 0.57 -0.75 4.35 4.49 1fkxA1 LEU 58 HB2 0.06 0.09 0.11 -0.04 1.64 1.86 1fkxA1 LEU 58 HB3 0.07 0.00 0.16 -0.04 1.64 1.84 1fkxA1 LEU 58 HG 0.16 -0.03 -0.13 -0.04 1.64 1.60 1fkxA1 LEU 58 HD13 0.22 0.02 0.03 -0.04 0.93 1.16 1fkxA1 LEU 58 HD23 0.08 0.01 0.08 -0.04 0.89 1.03 1fkxA1 PRO 59 HA 0.05 0.04 0.35 -0.51 4.44 4.38 1fkxA1 PRO 59 HB2 0.03 0.10 -0.03 -0.04 2.28 2.34 1fkxA1 PRO 59 HB3 0.01 0.08 0.05 -0.04 2.02 2.13 1fkxA1 PRO 59 HG2 0.02 0.13 0.05 -0.04 2.03 2.18 1fkxA1 PRO 59 HG3 0.03 -0.04 0.05 -0.04 2.03 2.02 1fkxA1 PRO 59 HD2 0.04 0.14 0.15 -0.04 3.68 3.98 1fkxA1 PRO 59 HD3 0.05 0.03 0.21 -0.04 3.65 3.90 1fkxA1 GLY 60 H 0.09 -0.01 -0.63 -0.55 8.43 7.33 1fkxA1 GLY 60 HA2 0.05 0.14 0.42 -0.51 4.01 4.11 1fkxA1 GLY 60 HA3 0.08 0.02 0.25 -0.51 4.01 3.85 1fkxA1 PHE 61 H 0.30 0.48 -0.04 -0.55 8.34 8.52 1fkxA1 PHE 61 HA 0.09 0.15 0.51 -0.75 4.62 4.62 1fkxA1 PHE 61 HB2 0.18 0.05 0.12 -0.04 3.15 3.47 1fkxA1 PHE 61 HB3 0.13 0.13 0.34 -0.04 3.06 3.62 1fkxA1 PHE 61 HD2 0.10 0.07 0.01 -0.04 7.28 7.42 1fkxA1 PHE 61 HE2 -0.12 -0.05 -0.07 -0.04 7.38 7.10 1fkxA1 PHE 61 HZ 0.23 -0.06 -0.11 -0.04 7.32 7.35 1fkxA1 LEU 62 H 0.20 0.63 -0.03 -0.55 8.37 8.62 1fkxA1 LEU 62 HA -0.20 -0.01 0.26 -0.75 4.35 3.64 1fkxA1 LEU 62 HB2 0.03 0.07 0.04 -0.04 1.64 1.74 1fkxA1 LEU 62 HB3 -0.05 -0.05 0.00 -0.04 1.64 1.50 1fkxA1 LEU 62 HG 0.28 0.22 -0.03 -0.04 1.64 2.07 1fkxA1 LEU 62 HD13 0.03 -0.04 -0.18 -0.04 0.93 0.70 1fkxA1 LEU 62 HD23 -0.01 -0.01 -0.06 -0.04 0.89 0.77 1fkxA1 ALA 63 H 0.01 0.33 -0.66 -0.55 8.40 7.53 1fkxA1 ALA 63 HA -0.03 -0.02 0.51 -0.75 4.34 4.05 1fkxA1 ALA 63 HB3 -0.05 0.08 0.11 -0.04 1.41 1.51 1fkxA1 LYS 64 H -0.06 0.49 -0.10 -0.55 8.42 8.20 1fkxA1 LYS 64 HA -0.02 0.07 0.39 -0.75 4.32 4.00 1fkxA1 LYS 64 HB2 -0.25 -0.02 0.13 -0.04 1.87 1.69 1fkxA1 LYS 64 HB3 0.03 0.05 0.15 -0.04 1.79 1.97 1fkxA1 LYS 64 HG2 0.04 -0.03 0.21 -0.04 1.46 1.63 1fkxA1 LYS 64 HG3 0.05 -0.08 0.15 -0.04 1.46 1.55 1fkxA1 LYS 64 HD2 0.13 0.75 0.24 -0.04 1.69 2.78 1fkxA1 LYS 64 HD3 0.31 -0.15 0.12 -0.04 1.68 1.92 1fkxA1 LYS 64 HE2 0.13 -0.16 0.04 -0.04 2.99 2.96 1fkxA1 LYS 64 HE3 0.12 -0.11 0.01 -0.04 2.99 2.96 1fkxA1 PHE 65 H 0.08 0.28 -0.51 -0.55 8.34 7.64 1fkxA1 PHE 65 HA -0.92 0.05 0.34 -0.75 4.62 3.34 1fkxA1 PHE 65 HB2 -0.13 0.15 0.11 -0.04 3.15 3.24 1fkxA1 PHE 65 HB3 -0.29 -0.07 0.06 -0.04 3.06 2.72 1fkxA1 PHE 65 HD2 -0.22 0.13 0.02 -0.04 7.28 7.16 1fkxA1 PHE 65 HE2 -0.51 -0.06 -0.27 -0.04 7.38 6.50 1fkxA1 PHE 65 HZ -0.14 -0.07 -0.10 -0.04 7.32 6.97 1fkxA1 ASP 66 H -0.12 0.52 -0.24 -0.55 8.40 8.01 1fkxA1 ASP 66 HA -0.18 -0.05 0.32 -0.75 4.63 3.97 1fkxA1 ASP 66 HB2 -0.31 0.14 0.08 -0.04 2.71 2.58 1fkxA1 ASP 66 HB3 -0.07 -0.03 0.03 -0.04 2.70 2.60 1fkxA1 TYR 67 H -0.26 0.35 -0.30 -0.55 8.29 7.54 1fkxA1 TYR 67 HA -0.04 0.05 0.43 -0.75 4.56 4.25 1fkxA1 TYR 67 HB2 0.02 0.16 0.13 -0.04 3.06 3.32 1fkxA1 TYR 67 HB3 0.04 -0.07 0.04 -0.04 2.98 2.95 1fkxA1 TYR 67 HD2 -0.00 0.05 0.05 -0.04 7.15 7.20 1fkxA1 TYR 67 HE2 0.01 0.04 -0.01 -0.04 6.85 6.85 1fkxA1 TYR 68 H -0.43 0.29 -0.22 -0.55 8.29 7.38 1fkxA1 TYR 68 HA -0.07 0.28 1.05 -0.75 4.56 5.07 1fkxA1 TYR 68 HB2 -0.05 -0.08 -0.01 -0.04 3.06 2.88 1fkxA1 TYR 68 HB3 -0.02 0.00 -0.18 -0.04 2.98 2.74 1fkxA1 TYR 68 HD2 -0.05 -0.03 -0.21 -0.04 7.15 6.82 1fkxA1 TYR 68 HE2 -0.13 0.08 -0.05 -0.04 6.85 6.71 1fkxA1 MET 69 H -0.76 0.65 0.22 -0.55 8.47 8.03 1fkxA1 MET 69 HA -0.23 -0.05 0.46 -0.75 4.52 3.94 1fkxA1 MET 69 HB2 -2.00 0.07 0.09 -0.04 2.15 0.27 1fkxA1 MET 69 HB3 -1.27 0.01 0.04 -0.04 2.03 0.77 1fkxA1 MET 69 HG2 -0.44 0.10 0.13 -0.04 2.63 2.38 1fkxA1 MET 69 HG3 -0.03 -0.09 0.02 -0.04 2.56 2.42 1fkxA1 MET 69 HE3 0.28 0.01 -0.02 -0.04 2.10 2.33 1fkxA1 PRO 70 HA -0.33 0.04 0.23 -0.51 4.44 3.86 1fkxA1 PRO 70 HB2 -0.10 0.08 -0.08 -0.04 2.28 2.13 1fkxA1 PRO 70 HB3 -0.02 0.09 0.04 -0.04 2.02 2.09 1fkxA1 PRO 70 HG2 -0.11 0.14 0.02 -0.04 2.03 2.04 1fkxA1 PRO 70 HG3 -0.24 -0.08 0.03 -0.04 2.03 1.70 1fkxA1 PRO 70 HD2 -0.32 0.18 -0.34 -0.04 3.68 3.16 1fkxA1 PRO 70 HD3 -0.94 -0.02 0.05 -0.04 3.65 2.70 1fkxA1 VAL 71 H -0.12 0.33 -0.57 -0.55 8.24 7.32 1fkxA1 VAL 71 HA -0.01 0.11 0.37 -0.75 4.13 3.84 1fkxA1 VAL 71 HB 0.03 0.20 0.08 -0.04 2.12 2.39 1fkxA1 VAL 71 HG13 0.12 -0.00 -0.24 -0.04 0.97 0.81 1fkxA1 VAL 71 HG23 0.03 -0.01 -0.11 -0.04 0.95 0.82 1fkxA1 ILE 72 H -0.09 0.34 -0.08 -0.55 8.25 7.87 1fkxA1 ILE 72 HA -0.22 0.04 0.57 -0.75 4.18 3.82 1fkxA1 ILE 72 HB -0.04 0.01 0.11 -0.04 1.89 1.94 1fkxA1 ILE 72 HG12 0.04 0.15 -0.01 -0.04 1.49 1.63 1fkxA1 ILE 72 HG13 0.04 -0.08 -0.07 -0.04 1.21 1.05 1fkxA1 ILE 72 HG23 -0.09 -0.05 -0.22 -0.04 0.93 0.53 1fkxA1 ILE 72 HD13 -0.01 -0.01 -0.24 -0.04 0.88 0.58 1fkxA1 ALA 73 H -0.09 0.39 0.09 -0.55 8.40 8.24 1fkxA1 ALA 73 HA 0.04 -0.04 0.38 -0.75 4.34 3.97 1fkxA1 ALA 73 HB3 0.18 0.04 -0.07 -0.04 1.41 1.52 1fkxA1 GLY 74 H 0.02 0.51 0.21 -0.55 8.43 8.63 1fkxA1 GLY 74 HA2 0.01 -0.17 0.30 -0.51 4.01 3.64 1fkxA1 GLY 74 HA3 0.02 0.15 0.32 -0.51 4.01 3.99 1fkxA1 CYS 75 H -0.07 0.45 -0.24 -0.55 8.50 8.10 1fkxA1 CYS 75 HA -0.04 0.15 1.04 -0.75 4.58 4.98 1fkxA1 CYS 75 HB2 -0.09 0.25 -0.07 -0.04 2.97 3.02 1fkxA1 CYS 75 HB3 -0.25 0.02 0.18 -0.04 2.97 2.88 1fkxA1 ARG 76 H -0.02 0.24 0.04 -0.55 8.46 8.16 1fkxA1 ARG 76 HA -0.04 0.03 0.29 -0.75 4.34 3.87 1fkxA1 ARG 76 HB2 -0.00 -0.00 0.14 -0.04 1.90 2.00 1fkxA1 ARG 76 HB3 -0.01 0.05 0.02 -0.04 1.80 1.82 1fkxA1 ARG 76 HG2 -0.01 -0.00 -0.01 -0.04 1.67 1.61 1fkxA1 ARG 76 HG3 -0.01 -0.00 0.03 -0.04 1.67 1.64 1fkxA1 ARG 76 HD2 0.00 0.03 0.02 -0.04 3.22 3.24 1fkxA1 ARG 76 HD3 0.00 0.03 -0.00 -0.04 3.22 3.20 1fkxA1 GLU 77 H 0.01 0.14 -0.11 -0.55 8.60 8.09 1fkxA1 GLU 77 HA 0.05 0.04 0.29 -0.75 4.29 3.92 1fkxA1 GLU 77 HB2 0.09 0.01 0.09 -0.04 2.09 2.24 1fkxA1 GLU 77 HB3 0.14 0.04 0.03 -0.04 1.99 2.16 1fkxA1 GLU 77 HG2 0.37 0.00 -0.17 -0.04 2.34 2.50 1fkxA1 GLU 77 HG3 0.15 -0.01 0.03 -0.04 2.34 2.47 1fkxA1 ALA 78 H -0.22 0.25 -0.40 -0.55 8.40 7.49 1fkxA1 ALA 78 HA -0.41 0.01 0.44 -0.75 4.34 3.62 1fkxA1 ALA 78 HB3 -0.89 0.06 0.12 -0.04 1.41 0.66 1fkxA1 ILE 79 H -0.13 0.56 0.04 -0.55 8.25 8.17 1fkxA1 ILE 79 HA -0.09 -0.01 0.33 -0.75 4.18 3.65 1fkxA1 ILE 79 HB -0.06 0.04 0.03 -0.04 1.89 1.86 1fkxA1 ILE 79 HG12 -0.06 -0.04 -0.10 -0.04 1.49 1.25 1fkxA1 ILE 79 HG13 -0.10 0.19 -0.03 -0.04 1.21 1.23 1fkxA1 ILE 79 HG23 -0.10 -0.02 -0.16 -0.04 0.93 0.60 1fkxA1 ILE 79 HD13 -0.04 -0.03 -0.16 -0.04 0.88 0.61 1fkxA1 LYS 80 H -0.03 0.62 -0.14 -0.55 8.42 8.31 1fkxA1 LYS 80 HA -0.00 0.12 0.40 -0.75 4.32 4.08 1fkxA1 LYS 80 HB2 -0.00 -0.03 0.05 -0.04 1.87 1.85 1fkxA1 LYS 80 HB3 0.01 0.07 0.05 -0.04 1.79 1.88 1fkxA1 LYS 80 HG2 0.01 0.00 -0.14 -0.04 1.46 1.29 1fkxA1 LYS 80 HG3 0.03 -0.07 -0.00 -0.04 1.46 1.38 1fkxA1 LYS 80 HD2 0.01 -0.02 -0.09 -0.04 1.69 1.55 1fkxA1 LYS 80 HD3 0.01 -0.03 -0.03 -0.04 1.68 1.58 1fkxA1 LYS 80 HE2 0.00 -0.03 -0.05 -0.04 2.99 2.88 1fkxA1 LYS 80 HE3 -0.01 0.00 -0.06 -0.04 2.99 2.88 1fkxA1 ARG 81 H 0.05 0.46 -0.20 -0.55 8.46 8.22 1fkxA1 ARG 81 HA 0.12 0.01 0.42 -0.75 4.34 4.14 1fkxA1 ARG 81 HB2 0.16 0.16 0.18 -0.04 1.90 2.36 1fkxA1 ARG 81 HB3 0.23 0.04 0.15 -0.04 1.80 2.17 1fkxA1 ARG 81 HG2 0.15 -0.09 0.04 -0.04 1.67 1.73 1fkxA1 ARG 81 HG3 0.08 0.01 0.03 -0.04 1.67 1.74 1fkxA1 ARG 81 HD2 0.31 0.03 -0.05 -0.04 3.22 3.47 1fkxA1 ARG 81 HD3 0.10 -0.08 -0.07 -0.04 3.22 3.14 1fkxA1 ILE 82 H 0.05 0.66 -0.06 -0.55 8.25 8.34 1fkxA1 ILE 82 HA 0.10 -0.03 0.34 -0.75 4.18 3.84 1fkxA1 ILE 82 HB 0.04 -0.03 -0.01 -0.04 1.89 1.85 1fkxA1 ILE 82 HG12 -0.04 0.20 0.10 -0.04 1.49 1.72 1fkxA1 ILE 82 HG13 -0.05 0.03 -0.17 -0.04 1.21 0.98 1fkxA1 ILE 82 HG23 0.05 0.05 -0.00 -0.04 0.93 0.98 1fkxA1 ILE 82 HD13 -0.04 -0.03 -0.15 -0.04 0.88 0.61 1fkxA1 ALA 83 H 0.03 0.37 -0.44 -0.55 8.40 7.82 1fkxA1 ALA 83 HA -0.01 -0.01 0.33 -0.75 4.34 3.90 1fkxA1 ALA 83 HB3 -0.02 0.06 0.11 -0.04 1.41 1.52 1fkxA1 TYR 84 H 0.22 0.48 -0.01 -0.55 8.29 8.43 1fkxA1 TYR 84 HA 0.13 0.16 0.37 -0.75 4.56 4.47 1fkxA1 TYR 84 HB2 0.07 0.04 0.17 -0.04 3.06 3.31 1fkxA1 TYR 84 HB3 0.08 0.04 0.20 -0.04 2.98 3.27 1fkxA1 TYR 84 HD2 0.10 0.01 -0.13 -0.04 7.15 7.09 1fkxA1 TYR 84 HE2 0.05 0.03 -0.09 -0.04 6.85 6.80 1fkxA1 GLU 85 H 0.23 0.68 -0.15 -0.55 8.60 8.82 1fkxA1 GLU 85 HA -0.06 0.01 0.33 -0.75 4.29 3.81 1fkxA1 GLU 85 HB2 0.12 0.09 0.09 -0.04 2.09 2.34 1fkxA1 GLU 85 HB3 0.05 -0.10 0.06 -0.04 1.99 1.95 1fkxA1 GLU 85 HG2 0.19 -0.03 0.01 -0.04 2.34 2.48 1fkxA1 GLU 85 HG3 0.26 0.17 0.06 -0.04 2.34 2.79 1fkxA1 PHE 86 H 0.18 0.44 -0.50 -0.55 8.34 7.90 1fkxA1 PHE 86 HA -0.05 0.04 0.54 -0.75 4.62 4.38 1fkxA1 PHE 86 HB2 -0.01 0.10 0.11 -0.04 3.15 3.31 1fkxA1 PHE 86 HB3 -0.02 0.16 0.15 -0.04 3.06 3.31 1fkxA1 PHE 86 HD2 -0.00 0.12 -0.13 -0.04 7.28 7.23 1fkxA1 PHE 86 HE2 0.02 -0.02 -0.19 -0.04 7.38 7.14 1fkxA1 PHE 86 HZ 0.02 -0.04 -0.19 -0.04 7.32 7.07 1fkxA1 VAL 87 H 0.08 0.48 -0.06 -0.55 8.24 8.19 1fkxA1 VAL 87 HA -0.10 0.00 0.33 -0.75 4.13 3.61 1fkxA1 VAL 87 HB 0.00 0.11 0.11 -0.04 2.12 2.30 1fkxA1 VAL 87 HG13 0.10 -0.02 -0.31 -0.04 0.97 0.70 1fkxA1 VAL 87 HG23 0.14 0.08 0.07 -0.04 0.95 1.20 1fkxA1 GLU 88 H -0.43 0.37 -0.24 -0.55 8.60 7.75 1fkxA1 GLU 88 HA -1.76 0.06 0.32 -0.75 4.29 2.16 1fkxA1 GLU 88 HB2 -0.94 0.03 0.06 -0.04 2.09 1.20 1fkxA1 GLU 88 HB3 -0.41 0.14 0.12 -0.04 1.99 1.80 1fkxA1 GLU 88 HG2 -0.31 -0.01 -0.19 -0.04 2.34 1.78 1fkxA1 GLU 88 HG3 -0.70 -0.00 -0.01 -0.04 2.34 1.59 1fkxA1 MET 89 H -0.31 0.42 -0.28 -0.55 8.47 7.75 1fkxA1 MET 89 HA -0.21 -0.01 0.35 -0.75 4.52 3.89 1fkxA1 MET 89 HB2 -0.28 0.18 0.23 -0.04 2.15 2.23 1fkxA1 MET 89 HB3 -0.25 -0.08 -0.08 -0.04 2.03 1.57 1fkxA1 MET 89 HG2 -0.10 -0.07 -0.01 -0.04 2.63 2.42 1fkxA1 MET 89 HG3 -0.11 0.01 0.03 -0.04 2.56 2.45 1fkxA1 MET 89 HE3 -0.01 -0.04 -0.05 -0.04 2.10 1.96 1fkxA1 LYS 90 H -0.45 0.61 -0.12 -0.55 8.42 7.91 1fkxA1 LYS 90 HA -0.24 -0.07 0.45 -0.75 4.32 3.72 1fkxA1 LYS 90 HB2 -0.35 0.13 0.08 -0.04 1.87 1.69 1fkxA1 LYS 90 HB3 -0.21 -0.04 -0.05 -0.04 1.79 1.45 1fkxA1 LYS 90 HG2 -1.17 0.18 -0.01 -0.04 1.46 0.42 1fkxA1 LYS 90 HG3 -0.58 -0.06 -0.10 -0.04 1.46 0.68 1fkxA1 LYS 90 HD2 -0.17 -0.04 -0.04 -0.04 1.69 1.40 1fkxA1 LYS 90 HD3 -0.27 0.01 -0.12 -0.04 1.68 1.26 1fkxA1 LYS 90 HE2 -0.32 0.04 -0.10 -0.04 2.99 2.58 1fkxA1 LYS 90 HE3 -0.23 -0.01 -0.11 -0.04 2.99 2.60 1fkxA1 ALA 91 H -0.28 0.68 -0.15 -0.55 8.40 8.11 1fkxA1 ALA 91 HA -0.08 0.12 0.36 -0.75 4.34 3.99 1fkxA1 ALA 91 HB3 -0.17 0.04 0.09 -0.04 1.41 1.33 1fkxA1 LYS 92 H -0.22 0.45 -0.18 -0.55 8.42 7.91 1fkxA1 LYS 92 HA -0.09 0.06 0.43 -0.75 4.32 3.97 1fkxA1 LYS 92 HB2 -0.16 0.14 0.15 -0.04 1.87 1.96 1fkxA1 LYS 92 HB3 -0.10 -0.08 -0.00 -0.04 1.79 1.57 1fkxA1 LYS 92 HG2 -0.08 -0.02 0.05 -0.04 1.46 1.37 1fkxA1 LYS 92 HG3 -0.15 0.05 0.04 -0.04 1.46 1.37 1fkxA1 LYS 92 HD2 -0.08 -0.04 -0.00 -0.04 1.69 1.52 1fkxA1 LYS 92 HD3 -0.06 -0.04 -0.00 -0.04 1.68 1.53 1fkxA1 LYS 92 HE2 -0.11 -0.03 -0.04 -0.04 2.99 2.76 1fkxA1 LYS 92 HE3 -0.20 0.20 -0.10 -0.04 2.99 2.85 1fkxA1 GLU 93 H -0.13 0.32 -0.42 -0.55 8.60 7.83 1fkxA1 GLU 93 HA -0.08 0.05 0.59 -0.75 4.29 4.09 1fkxA1 GLU 93 HB2 -0.09 0.11 0.04 -0.04 2.09 2.11 1fkxA1 GLU 93 HB3 -0.06 -0.16 0.12 -0.04 1.99 1.85 1fkxA1 GLU 93 HG2 -0.08 -0.01 -0.00 -0.04 2.34 2.21 1fkxA1 GLU 93 HG3 -0.13 0.34 0.05 -0.04 2.34 2.56 1fkxA1 GLY 94 H -0.08 0.43 -0.51 -0.55 8.43 7.72 1fkxA1 GLY 94 HA2 -0.05 0.09 0.24 -0.51 4.01 3.78 1fkxA1 GLY 94 HA3 -0.08 0.06 0.42 -0.51 4.01 3.91 1fkxA1 VAL 95 H -0.06 0.44 0.00 -0.55 8.24 8.07 1fkxA1 VAL 95 HA 0.01 0.07 0.80 -0.75 4.13 4.25 1fkxA1 VAL 95 HB -0.07 0.06 -0.03 -0.04 2.12 2.04 1fkxA1 VAL 95 HG13 -0.01 -0.04 -0.25 -0.04 0.97 0.63 1fkxA1 VAL 95 HG23 -0.02 -0.03 -0.19 -0.04 0.95 0.67 1fkxA1 VAL 96 H 0.05 0.54 0.34 -0.55 8.24 8.62 1fkxA1 VAL 96 HA 0.04 0.23 0.98 -0.75 4.13 4.63 1fkxA1 VAL 96 HB 0.04 -0.01 0.13 -0.04 2.12 2.24 1fkxA1 VAL 96 HG13 0.01 0.01 -0.07 -0.04 0.97 0.88 1fkxA1 VAL 96 HG23 0.04 0.01 -0.00 -0.04 0.95 0.95 1fkxA1 TYR 97 H 0.11 0.24 0.26 -0.55 8.29 8.35 1fkxA1 TYR 97 HA 0.03 0.44 0.81 -0.75 4.56 5.09 1fkxA1 TYR 97 HB2 0.01 0.05 -0.03 -0.04 3.06 3.06 1fkxA1 TYR 97 HB3 0.01 -0.08 0.07 -0.04 2.98 2.95 1fkxA1 TYR 97 HD2 0.02 -0.01 -0.12 -0.04 7.15 6.99 1fkxA1 TYR 97 HE2 0.01 -0.03 -0.20 -0.04 6.85 6.59 1fkxA1 VAL 98 H -0.60 0.53 0.29 -0.55 8.24 7.91 1fkxA1 VAL 98 HA -0.23 0.27 1.04 -0.75 4.13 4.46 1fkxA1 VAL 98 HB 0.06 -0.03 -0.36 -0.04 2.12 1.75 1fkxA1 VAL 98 HG13 0.04 -0.02 -0.06 -0.04 0.97 0.89 1fkxA1 VAL 98 HG23 -0.04 0.02 -0.23 -0.04 0.95 0.65 1fkxA1 GLU 99 H -0.09 0.51 0.15 -0.55 8.60 8.63 1fkxA1 GLU 99 HA -0.06 0.27 0.83 -0.75 4.29 4.57 1fkxA1 GLU 99 HB2 -0.02 0.00 0.12 -0.04 2.09 2.15 1fkxA1 GLU 99 HB3 0.04 -0.01 -0.11 -0.04 1.99 1.87 1fkxA1 GLU 99 HG2 0.12 0.01 -0.17 -0.04 2.34 2.26 1fkxA1 GLU 99 HG3 -0.12 0.00 -0.37 -0.04 2.34 1.82 1fkxA1 VAL 100 H 0.01 0.69 0.32 -0.55 8.24 8.70 1fkxA1 VAL 100 HA -0.03 0.18 0.82 -0.75 4.13 4.34 1fkxA1 VAL 100 HB -0.09 -0.08 -0.15 -0.04 2.12 1.76 1fkxA1 VAL 100 HG13 -0.88 -0.02 -0.08 -0.04 0.97 -0.05 1fkxA1 VAL 100 HG23 -0.03 0.08 -0.04 -0.04 0.95 0.91 1fkxA1 ARG 101 H -0.03 0.50 0.40 -0.55 8.46 8.77 1fkxA1 ARG 101 HA 0.04 0.39 1.07 -0.75 4.34 5.09 1fkxA1 ARG 101 HB2 -0.01 -0.02 -0.08 -0.04 1.90 1.75 1fkxA1 ARG 101 HB3 -0.05 0.07 -0.21 -0.04 1.80 1.57 1fkxA1 ARG 101 HG2 -0.28 0.18 -0.18 -0.04 1.67 1.36 1fkxA1 ARG 101 HG3 -0.15 -0.13 -0.24 -0.04 1.67 1.12 1fkxA1 ARG 101 HD2 -0.50 -0.08 -0.22 -0.04 3.22 2.38 1fkxA1 ARG 101 HD3 -0.02 -0.02 -0.22 -0.04 3.22 2.91 1fkxA1 TYR 102 H -0.14 0.63 0.33 -0.55 8.29 8.56 1fkxA1 TYR 102 HA 0.12 -0.01 0.28 -0.75 4.56 4.20 1fkxA1 TYR 102 HB2 0.06 0.00 0.10 -0.04 3.06 3.18 1fkxA1 TYR 102 HB3 0.02 -0.01 0.09 -0.04 2.98 3.04 1fkxA1 TYR 102 HD2 -0.02 0.02 -0.48 -0.04 7.15 6.62 1fkxA1 TYR 102 HE2 -0.06 0.01 -0.23 -0.04 6.85 6.53 1fkxA1 SER 103 H 0.21 0.19 0.09 -0.55 8.46 8.40 1fkxA1 SER 103 HA -0.02 0.24 1.01 -0.75 4.49 4.98 1fkxA1 SER 103 HB2 0.14 0.06 -0.00 -0.04 3.95 4.10 1fkxA1 SER 103 HB3 0.16 0.00 0.11 -0.04 3.93 4.16 1fkxA1 PRO 104 HA 0.13 0.12 0.39 -0.51 4.44 4.57 1fkxA1 PRO 104 HB2 -0.31 -0.01 0.05 -0.04 2.28 1.97 1fkxA1 PRO 104 HB3 -0.12 0.17 0.09 -0.04 2.02 2.11 1fkxA1 PRO 104 HG2 -0.17 0.10 0.06 -0.04 2.03 1.98 1fkxA1 PRO 104 HG3 -0.35 0.08 -0.03 -0.04 2.03 1.70 1fkxA1 PRO 104 HD2 0.02 0.10 0.24 -0.04 3.68 4.00 1fkxA1 PRO 104 HD3 -0.22 0.19 0.32 -0.04 3.65 3.91 1fkxA1 HIS 105 H -0.02 0.14 -0.09 -0.55 8.41 7.89 1fkxA1 HIS 105 HA -0.40 0.10 0.39 -0.75 4.63 3.96 1fkxA1 HIS 105 HB2 -1.04 -0.05 0.08 -0.04 3.26 2.22 1fkxA1 HIS 105 HB3 -1.89 0.09 -0.00 -0.04 3.20 1.35 1fkxA1 HIS 105 HD2 -1.01 0.05 0.06 -0.04 6.97 6.02 1fkxA1 HIS 105 HE1 -0.10 0.03 -0.04 -0.04 7.75 7.59 1fkxA1 LEU 106 H 0.04 0.03 -0.25 -0.55 8.37 7.64 1fkxA1 LEU 106 HA 0.04 0.11 0.31 -0.75 4.35 4.06 1fkxA1 LEU 106 HB2 0.23 0.01 -0.03 -0.04 1.64 1.81 1fkxA1 LEU 106 HB3 0.44 0.06 0.10 -0.04 1.64 2.19 1fkxA1 LEU 106 HG 0.28 -0.10 0.00 -0.04 1.64 1.78 1fkxA1 LEU 106 HD13 0.16 -0.01 -0.02 -0.04 0.93 1.02 1fkxA1 LEU 106 HD23 0.07 0.02 -0.03 -0.04 0.89 0.91 1fkxA1 LEU 107 H 0.06 0.20 -0.86 -0.55 8.37 7.21 1fkxA1 LEU 107 HA 0.21 0.21 0.90 -0.75 4.35 4.91 1fkxA1 LEU 107 HB2 0.09 0.08 -0.01 -0.04 1.64 1.76 1fkxA1 LEU 107 HB3 0.04 -0.07 0.02 -0.04 1.64 1.58 1fkxA1 LEU 107 HG 0.16 -0.04 -0.19 -0.04 1.64 1.53 1fkxA1 LEU 107 HD13 -0.01 -0.02 -0.10 -0.04 0.93 0.76 1fkxA1 LEU 107 HD23 0.06 0.02 -0.05 -0.04 0.89 0.88 1fkxA1 ALA 108 H -0.03 0.30 0.02 -0.55 8.40 8.14 1fkxA1 ALA 108 HA -0.02 0.05 0.57 -0.75 4.34 4.18 1fkxA1 ALA 108 HB3 -0.13 -0.00 0.03 -0.04 1.41 1.28 1fkxA1 ASN 109 H -0.02 0.59 0.26 -0.55 8.53 8.81 1fkxA1 ASN 109 HA 0.02 0.20 0.57 -0.75 4.76 4.79 1fkxA1 ASN 109 HB2 0.04 0.11 0.05 -0.04 2.88 3.04 1fkxA1 ASN 109 HB3 0.05 0.12 -0.25 -0.04 2.79 2.67 1fkxA1 ASN 109 HD21 0.01 -0.18 0.14 -0.04 7.03 6.96 1fkxA1 ASN 109 HD22 0.02 0.22 0.06 -0.04 7.74 8.00 1fkxA1 SER 110 H -0.04 0.35 0.12 -0.55 8.46 8.35 1fkxA1 SER 110 HA -0.01 0.14 0.63 -0.75 4.49 4.50 1fkxA1 SER 110 HB2 -0.01 0.04 -0.58 -0.04 3.95 3.36 1fkxA1 SER 110 HB3 -0.02 -0.11 -0.45 -0.04 3.93 3.30 1fkxA1 LYS 111 H -0.01 0.20 0.10 -0.55 8.42 8.16 1fkxA1 LYS 111 HA -0.01 0.07 0.31 -0.75 4.32 3.93 1fkxA1 LYS 111 HB2 -0.04 0.02 -0.29 -0.04 1.87 1.52 1fkxA1 LYS 111 HB3 -0.04 -0.01 0.29 -0.04 1.79 1.99 1fkxA1 LYS 111 HG2 -0.02 -0.01 0.02 -0.04 1.46 1.41 1fkxA1 LYS 111 HG3 -0.01 0.04 0.07 -0.04 1.46 1.52 1fkxA1 LYS 111 HD2 -0.00 0.04 0.05 -0.04 1.69 1.73 1fkxA1 LYS 111 HD3 -0.01 -0.10 -0.14 -0.04 1.68 1.39 1fkxA1 LYS 111 HE2 -0.00 0.03 0.01 -0.04 2.99 2.98 1fkxA1 LYS 111 HE3 -0.00 0.05 0.00 -0.04 2.99 2.99 1fkxA1 VAL 112 H -0.01 0.15 -0.34 -0.55 8.24 7.48 1fkxA1 VAL 112 HA -0.05 0.18 0.84 -0.75 4.13 4.35 1fkxA1 VAL 112 HB -0.03 0.02 -0.29 -0.04 2.12 1.78 1fkxA1 VAL 112 HG13 -0.31 0.03 -0.09 -0.04 0.97 0.55 1fkxA1 VAL 112 HG23 -0.12 0.00 -0.32 -0.04 0.95 0.47 1fkxA1 ASP 113 H 0.30 0.27 -0.04 -0.55 8.40 8.38 1fkxA1 ASP 113 HA 0.12 -0.02 0.52 -0.75 4.63 4.50 1fkxA1 ASP 113 HB2 0.07 0.08 -0.22 -0.04 2.71 2.60 1fkxA1 ASP 113 HB3 0.13 -0.01 -0.07 -0.04 2.70 2.70 1fkxA1 PRO 114 HA 0.07 0.05 0.35 -0.51 4.44 4.40 1fkxA1 PRO 114 HB2 0.01 0.11 -0.13 -0.04 2.28 2.22 1fkxA1 PRO 114 HB3 -0.01 0.04 0.05 -0.04 2.02 2.06 1fkxA1 PRO 114 HG2 0.03 0.00 -0.05 -0.04 2.03 1.98 1fkxA1 PRO 114 HG3 -0.09 0.04 0.02 -0.04 2.03 1.97 1fkxA1 PRO 114 HD2 -0.14 0.06 0.40 -0.04 3.68 3.96 1fkxA1 PRO 114 HD3 -0.08 0.09 0.14 -0.04 3.65 3.76 1fkxA1 MET 115 H 0.04 0.12 0.04 -0.55 8.47 8.13 1fkxA1 MET 115 HA 0.04 0.10 0.18 -0.75 4.52 4.08 1fkxA1 MET 115 HB2 0.03 -0.01 0.06 -0.04 2.15 2.19 1fkxA1 MET 115 HB3 0.02 -0.05 0.12 -0.04 2.03 2.09 1fkxA1 MET 115 HG2 0.04 0.25 -0.11 -0.04 2.63 2.77 1fkxA1 MET 115 HG3 0.04 -0.08 -0.21 -0.04 2.56 2.28 1fkxA1 MET 115 HE3 0.02 -0.03 -0.24 -0.04 2.10 1.80 1fkxA1 PRO 116 HA -0.43 -0.03 0.36 -0.51 4.44 3.83 1fkxA1 PRO 116 HB2 -0.44 0.14 -0.07 -0.04 2.28 1.87 1fkxA1 PRO 116 HB3 -0.88 -0.07 0.05 -0.04 2.02 1.08 1fkxA1 PRO 116 HG2 -0.10 0.21 -0.03 -0.04 2.03 2.07 1fkxA1 PRO 116 HG3 0.03 -0.02 -0.04 -0.04 2.03 1.96 1fkxA1 PRO 116 HD2 -0.02 0.20 0.05 -0.04 3.68 3.87 1fkxA1 PRO 116 HD3 0.01 0.06 0.05 -0.04 3.65 3.72 1fkxA1 TRP 117 H -0.56 0.06 0.12 -0.55 7.97 7.04 1fkxA1 TRP 117 HA 0.02 -0.00 0.30 -0.75 4.62 4.18 1fkxA1 TRP 117 HB2 0.02 0.18 -0.18 -0.04 3.23 3.21 1fkxA1 TRP 117 HB3 0.02 0.04 0.06 -0.04 3.23 3.30 1fkxA1 TRP 117 HD1 0.02 0.13 -0.32 -0.04 7.22 7.01 1fkxA1 TRP 117 HE1 0.04 0.59 0.08 -0.04 10.20 10.86 1fkxA1 TRP 117 HE3 -0.01 0.07 0.04 -0.04 7.59 7.65 1fkxA1 TRP 117 HZ2 0.01 -0.04 0.01 -0.04 7.44 7.38 1fkxA1 TRP 117 HZ3 -0.05 -0.00 -0.02 -0.04 7.13 7.01 1fkxA1 TRP 117 HH2 -0.06 -0.05 -0.06 -0.04 7.19 6.98 1fkxA1 ASN 118 H 0.06 0.15 -0.35 -0.55 8.53 7.85 1fkxA1 ASN 118 HA 0.06 -0.02 0.28 -0.75 4.76 4.32 1fkxA1 ASN 118 HB2 0.10 0.20 0.16 -0.04 2.88 3.30 1fkxA1 ASN 118 HB3 0.06 -0.03 0.16 -0.04 2.79 2.94 1fkxA1 ASN 118 HD21 0.03 -0.05 -0.03 -0.04 7.03 6.94 1fkxA1 ASN 118 HD22 0.03 0.03 0.02 -0.04 7.74 7.78 1fkxA1 GLN 119 H 0.10 0.17 -0.26 -0.55 8.47 7.93 1fkxA1 GLN 119 HA 0.09 0.19 0.65 -0.75 4.36 4.54 1fkxA1 GLN 119 HB2 0.09 -0.07 -0.08 -0.04 2.15 2.04 1fkxA1 GLN 119 HB3 0.08 0.01 -0.04 -0.04 2.02 2.02 1fkxA1 GLN 119 HG2 0.14 0.06 -0.09 -0.04 2.40 2.47 1fkxA1 GLN 119 HG3 0.26 0.05 -0.20 -0.04 2.39 2.47 1fkxA1 GLN 119 HE21 0.18 0.41 -0.11 -0.04 6.97 7.41 1fkxA1 GLN 119 HE22 0.19 0.11 -0.08 -0.04 7.69 7.86 1fkxA1 THR 120 H 0.05 0.24 0.13 -0.55 8.28 8.15 1fkxA1 THR 120 HA 0.03 0.07 0.76 -0.75 4.39 4.50 1fkxA1 THR 120 HB 0.02 0.08 0.01 -0.04 4.32 4.39 1fkxA1 THR 120 HG23 0.02 -0.01 0.01 -0.04 1.22 1.20 1fkxA1 GLU 121 H 0.02 0.05 0.14 -0.55 8.60 8.27 1fkxA1 GLU 121 HA 0.02 0.14 0.50 -0.75 4.29 4.20 1fkxA1 GLU 121 HB2 0.01 -0.04 0.18 -0.04 2.09 2.20 1fkxA1 GLU 121 HB3 0.01 0.04 0.03 -0.04 1.99 2.03 1fkxA1 GLU 121 HG2 0.01 -0.00 0.12 -0.04 2.34 2.43 1fkxA1 GLU 121 HG3 0.01 -0.02 0.09 -0.04 2.34 2.38 1fkxA1 GLY 122 H 0.01 0.39 0.23 -0.55 8.43 8.51 1fkxA1 GLY 122 HA2 0.01 0.22 0.84 -0.51 4.01 4.57 1fkxA1 GLY 122 HA3 0.01 -0.02 0.42 -0.51 4.01 3.91 1fkxA1 ASP 123 H 0.00 0.16 0.14 -0.55 8.40 8.15 1fkxA1 ASP 123 HA -0.00 0.23 0.90 -0.75 4.63 4.99 1fkxA1 ASP 123 HB2 -0.00 -0.01 0.15 -0.04 2.71 2.81 1fkxA1 ASP 123 HB3 0.00 0.07 -0.06 -0.04 2.70 2.67 1fkxA1 VAL 124 H -0.01 0.12 -0.03 -0.55 8.24 7.77 1fkxA1 VAL 124 HA -0.02 0.14 0.74 -0.75 4.13 4.24 1fkxA1 VAL 124 HB -0.01 -0.04 0.21 -0.04 2.12 2.24 1fkxA1 VAL 124 HG13 -0.03 0.02 -0.16 -0.04 0.97 0.75 1fkxA1 VAL 124 HG23 -0.01 -0.00 -0.08 -0.04 0.95 0.81 1fkxA1 THR 125 H -0.03 0.29 0.06 -0.55 8.28 8.06 1fkxA1 THR 125 HA -0.07 0.36 0.53 -0.75 4.39 4.46 1fkxA1 THR 125 HB -0.03 0.11 0.11 -0.04 4.32 4.48 1fkxA1 THR 125 HG23 -0.04 -0.14 -0.02 -0.04 1.22 0.97 1fkxA1 PRO 126 HA -0.22 0.11 0.29 -0.51 4.44 4.12 1fkxA1 PRO 126 HB2 -0.33 0.04 -0.00 -0.04 2.28 1.95 1fkxA1 PRO 126 HB3 -0.75 -0.05 -0.06 -0.04 2.02 1.12 1fkxA1 PRO 126 HG2 -0.39 0.16 0.05 -0.04 2.03 1.81 1fkxA1 PRO 126 HG3 -0.42 0.02 0.01 -0.04 2.03 1.60 1fkxA1 PRO 126 HD2 -0.14 0.09 0.20 -0.04 3.68 3.80 1fkxA1 PRO 126 HD3 -0.14 0.46 0.25 -0.04 3.65 4.18 1fkxA1 ASP 127 H -0.08 0.13 -0.30 -0.55 8.40 7.61 1fkxA1 ASP 127 HA 0.00 0.12 0.48 -0.75 4.63 4.48 1fkxA1 ASP 127 HB2 0.01 0.04 0.08 -0.04 2.71 2.80 1fkxA1 ASP 127 HB3 0.01 -0.05 0.07 -0.04 2.70 2.69 1fkxA1 ASP 128 H -0.03 0.05 -0.18 -0.55 8.40 7.69 1fkxA1 ASP 128 HA -0.00 0.03 0.26 -0.75 4.63 4.17 1fkxA1 ASP 128 HB2 -0.03 0.17 0.14 -0.04 2.71 2.94 1fkxA1 ASP 128 HB3 -0.02 -0.01 -0.04 -0.04 2.70 2.59 1fkxA1 VAL 129 H -0.06 0.36 -0.42 -0.55 8.24 7.57 1fkxA1 VAL 129 HA -0.04 0.03 0.43 -0.75 4.13 3.80 1fkxA1 VAL 129 HB -0.02 -0.02 -0.04 -0.04 2.12 2.00 1fkxA1 VAL 129 HG13 -0.05 0.01 -0.24 -0.04 0.97 0.65 1fkxA1 VAL 129 HG23 0.07 0.05 -0.08 -0.04 0.95 0.96 1fkxA1 VAL 130 H -0.10 0.45 -0.17 -0.55 8.24 7.86 1fkxA1 VAL 130 HA 0.00 -0.01 0.35 -0.75 4.13 3.72 1fkxA1 VAL 130 HB -0.45 0.14 0.26 -0.04 2.12 2.03 1fkxA1 VAL 130 HG13 -0.73 0.01 -0.04 -0.04 0.97 0.18 1fkxA1 VAL 130 HG23 -0.12 0.01 0.05 -0.04 0.95 0.85 1fkxA1 ASP 131 H -0.21 0.46 -0.05 -0.55 8.40 8.06 1fkxA1 ASP 131 HA -0.10 0.05 0.28 -0.75 4.63 4.11 1fkxA1 ASP 131 HB2 0.16 0.02 0.06 -0.04 2.71 2.91 1fkxA1 ASP 131 HB3 0.02 0.01 0.08 -0.04 2.70 2.77 1fkxA1 LEU 132 H -0.05 0.62 -0.23 -0.55 8.37 8.16 1fkxA1 LEU 132 HA -0.01 -0.01 0.36 -0.75 4.35 3.93 1fkxA1 LEU 132 HB2 -0.04 0.22 0.16 -0.04 1.64 1.93 1fkxA1 LEU 132 HB3 -0.05 -0.03 -0.20 -0.04 1.64 1.33 1fkxA1 LEU 132 HG -0.02 -0.01 -0.00 -0.04 1.64 1.56 1fkxA1 LEU 132 HD13 -0.00 -0.01 -0.01 -0.04 0.93 0.86 1fkxA1 LEU 132 HD23 -0.02 0.01 -0.10 -0.04 0.89 0.73 1fkxA1 VAL 133 H -0.08 0.64 -0.18 -0.55 8.24 8.08 1fkxA1 VAL 133 HA -0.09 0.04 0.49 -0.75 4.13 3.83 1fkxA1 VAL 133 HB -0.08 0.14 0.12 -0.04 2.12 2.25 1fkxA1 VAL 133 HG13 -0.23 -0.03 -0.17 -0.04 0.97 0.50 1fkxA1 VAL 133 HG23 -0.44 0.02 -0.05 -0.04 0.95 0.43 1fkxA1 ASN 134 H -0.05 0.63 -0.10 -0.55 8.53 8.46 1fkxA1 ASN 134 HA 0.03 -0.00 0.37 -0.75 4.76 4.40 1fkxA1 ASN 134 HB2 0.01 0.12 0.20 -0.04 2.88 3.17 1fkxA1 ASN 134 HB3 0.06 -0.03 0.01 -0.04 2.79 2.78 1fkxA1 ASN 134 HD21 -0.14 -0.02 0.01 -0.04 7.03 6.85 1fkxA1 ASN 134 HD22 0.14 -0.07 -0.00 -0.04 7.74 7.77 1fkxA1 GLN 135 H 0.02 0.60 -0.05 -0.55 8.47 8.49 1fkxA1 GLN 135 HA 0.04 -0.01 0.27 -0.75 4.36 3.91 1fkxA1 GLN 135 HB2 0.02 0.13 0.10 -0.04 2.15 2.35 1fkxA1 GLN 135 HB3 0.03 -0.05 -0.01 -0.04 2.02 1.94 1fkxA1 GLN 135 HG2 0.03 -0.04 0.03 -0.04 2.40 2.39 1fkxA1 GLN 135 HG3 0.03 0.16 0.09 -0.04 2.39 2.63 1fkxA1 GLN 135 HE21 0.02 -0.05 -0.07 -0.04 6.97 6.83 1fkxA1 GLN 135 HE22 0.03 0.02 -0.10 -0.04 7.69 7.60 1fkxA1 GLY 136 H 0.03 0.35 -0.43 -0.55 8.43 7.83 1fkxA1 GLY 136 HA2 0.11 0.02 0.59 -0.51 4.01 4.22 1fkxA1 GLY 136 HA3 0.08 0.09 0.39 -0.51 4.01 4.05 1fkxA1 LEU 137 H 0.05 0.74 0.00 -0.55 8.37 8.62 1fkxA1 LEU 137 HA 0.11 0.02 0.35 -0.75 4.35 4.07 1fkxA1 LEU 137 HB2 0.05 0.09 0.15 -0.04 1.64 1.89 1fkxA1 LEU 137 HB3 0.08 -0.02 -0.05 -0.04 1.64 1.61 1fkxA1 LEU 137 HG -0.00 0.14 -0.02 -0.04 1.64 1.72 1fkxA1 LEU 137 HD13 0.02 -0.02 -0.21 -0.04 0.93 0.67 1fkxA1 LEU 137 HD23 0.06 -0.01 -0.08 -0.04 0.89 0.82 1fkxA1 GLN 138 H 0.07 0.84 0.02 -0.55 8.47 8.86 1fkxA1 GLN 138 HA 0.07 0.03 0.38 -0.75 4.36 4.09 1fkxA1 GLN 138 HB2 0.06 0.03 0.08 -0.04 2.15 2.28 1fkxA1 GLN 138 HB3 0.06 -0.03 0.01 -0.04 2.02 2.02 1fkxA1 GLN 138 HG2 0.06 -0.01 0.02 -0.04 2.40 2.43 1fkxA1 GLN 138 HG3 0.06 0.16 0.03 -0.04 2.39 2.59 1fkxA1 GLN 138 HE21 0.06 -0.01 -0.03 -0.04 6.97 6.94 1fkxA1 GLN 138 HE22 0.05 0.01 -0.01 -0.04 7.69 7.70 1fkxA1 GLU 139 H 0.10 0.51 -0.22 -0.55 8.60 8.45 1fkxA1 GLU 139 HA 0.08 -0.01 0.41 -0.75 4.29 4.01 1fkxA1 GLU 139 HB2 0.16 0.14 0.21 -0.04 2.09 2.56 1fkxA1 GLU 139 HB3 0.11 -0.07 0.08 -0.04 1.99 2.06 1fkxA1 GLU 139 HG2 0.03 -0.07 0.06 -0.04 2.34 2.32 1fkxA1 GLU 139 HG3 0.05 0.13 0.16 -0.04 2.34 2.64 1fkxA1 GLY 140 H 0.19 0.45 -0.32 -0.55 8.43 8.20 1fkxA1 GLY 140 HA2 0.09 0.00 0.48 -0.51 4.01 4.07 1fkxA1 GLY 140 HA3 0.13 0.06 0.35 -0.51 4.01 4.04 1fkxA1 GLU 141 H 0.10 0.51 -0.10 -0.55 8.60 8.57 1fkxA1 GLU 141 HA 0.10 0.02 0.50 -0.75 4.29 4.16 1fkxA1 GLU 141 HB2 0.07 0.12 0.27 -0.04 2.09 2.51 1fkxA1 GLU 141 HB3 0.07 -0.02 0.08 -0.04 1.99 2.08 1fkxA1 GLU 141 HG2 0.09 0.19 0.14 -0.04 2.34 2.71 1fkxA1 GLU 141 HG3 0.09 0.11 0.05 -0.04 2.34 2.55 1fkxA1 GLN 142 H 0.04 0.43 -0.10 -0.55 8.47 8.30 1fkxA1 GLN 142 HA 0.01 0.04 0.38 -0.75 4.36 4.03 1fkxA1 GLN 142 HB2 0.01 0.09 0.15 -0.04 2.15 2.36 1fkxA1 GLN 142 HB3 -0.01 -0.04 0.02 -0.04 2.02 1.95 1fkxA1 GLN 142 HG2 0.02 -0.03 0.03 -0.04 2.40 2.37 1fkxA1 GLN 142 HG3 0.03 0.03 0.06 -0.04 2.39 2.48 1fkxA1 GLN 142 HE21 0.03 -0.05 -0.04 -0.04 6.97 6.87 1fkxA1 GLN 142 HE22 0.03 -0.00 -0.01 -0.04 7.69 7.66 1fkxA1 ALA 143 H -0.08 0.37 -0.17 -0.55 8.40 7.98 1fkxA1 ALA 143 HA -0.20 0.06 0.50 -0.75 4.34 3.95 1fkxA1 ALA 143 HB3 -0.47 -0.02 0.10 -0.04 1.41 0.99 1fkxA1 PHE 144 H -0.08 0.48 -0.16 -0.55 8.34 8.03 1fkxA1 PHE 144 HA -0.02 0.21 1.03 -0.75 4.62 5.08 1fkxA1 PHE 144 HB2 -0.07 0.04 -0.04 -0.04 3.15 3.05 1fkxA1 PHE 144 HB3 -0.06 -0.04 0.10 -0.04 3.06 3.02 1fkxA1 PHE 144 HD2 -0.12 0.09 -0.02 -0.04 7.28 7.19 1fkxA1 PHE 144 HE2 -0.53 -0.01 -0.02 -0.04 7.38 6.78 1fkxA1 PHE 144 HZ -0.17 -0.05 -0.04 -0.04 7.32 7.01 1fkxA1 GLY 145 H 0.03 0.35 -0.11 -0.55 8.43 8.16 1fkxA1 GLY 145 HA2 0.04 0.05 0.35 -0.51 4.01 3.93 1fkxA1 GLY 145 HA3 0.04 -0.01 0.36 -0.51 4.01 3.90 1fkxA1 ILE 146 H 0.09 0.08 -0.02 -0.55 8.25 7.85 1fkxA1 ILE 146 HA 0.06 0.27 1.11 -0.75 4.18 4.86 1fkxA1 ILE 146 HB 0.04 0.02 -0.04 -0.04 1.89 1.87 1fkxA1 ILE 146 HG12 0.06 -0.02 -0.14 -0.04 1.49 1.36 1fkxA1 ILE 146 HG13 0.06 -0.08 -0.37 -0.04 1.21 0.77 1fkxA1 ILE 146 HG23 0.03 0.07 -0.06 -0.04 0.93 0.93 1fkxA1 ILE 146 HD13 -0.05 -0.02 -0.21 -0.04 0.88 0.56 1fkxA1 LYS 147 H 0.12 0.61 0.27 -0.55 8.42 8.86 1fkxA1 LYS 147 HA 0.12 0.10 0.87 -0.75 4.32 4.66 1fkxA1 LYS 147 HB2 0.14 0.04 0.12 -0.04 1.87 2.13 1fkxA1 LYS 147 HB3 0.40 -0.05 0.20 -0.04 1.79 2.30 1fkxA1 LYS 147 HG2 0.26 -0.04 -0.05 -0.04 1.46 1.59 1fkxA1 LYS 147 HG3 0.15 0.02 0.07 -0.04 1.46 1.66 1fkxA1 LYS 147 HD2 0.07 0.00 -0.00 -0.04 1.69 1.72 1fkxA1 LYS 147 HD3 0.07 0.03 0.00 -0.04 1.68 1.74 1fkxA1 LYS 147 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.92 1fkxA1 LYS 147 HE3 0.05 -0.01 -0.00 -0.04 2.99 2.98 1fkxA1 VAL 148 H 0.10 0.26 0.16 -0.55 8.24 8.22 1fkxA1 VAL 148 HA -0.08 0.19 0.98 -0.75 4.13 4.46 1fkxA1 VAL 148 HB 0.09 -0.02 0.01 -0.04 2.12 2.16 1fkxA1 VAL 148 HG13 0.12 -0.01 -0.14 -0.04 0.97 0.90 1fkxA1 VAL 148 HG23 0.07 0.00 -0.34 -0.04 0.95 0.64 1fkxA1 ARG 149 H -0.09 0.75 0.46 -0.55 8.46 9.03 1fkxA1 ARG 149 HA 0.10 0.16 0.90 -0.75 4.34 4.74 1fkxA1 ARG 149 HB2 0.15 -0.06 0.04 -0.04 1.90 1.98 1fkxA1 ARG 149 HB3 0.16 0.13 0.19 -0.04 1.80 2.24 1fkxA1 ARG 149 HG2 0.23 0.03 -0.49 -0.04 1.67 1.40 1fkxA1 ARG 149 HG3 0.51 -0.05 -0.16 -0.04 1.67 1.93 1fkxA1 ARG 149 HD2 0.19 -0.05 -0.03 -0.04 3.22 3.28 1fkxA1 ARG 149 HD3 0.18 0.08 0.02 -0.04 3.22 3.45 1fkxA1 SER 150 H 0.09 0.56 0.17 -0.55 8.46 8.73 1fkxA1 SER 150 HA 0.06 0.27 1.05 -0.75 4.49 5.12 1fkxA1 SER 150 HB2 0.18 -0.01 0.01 -0.04 3.95 4.09 1fkxA1 SER 150 HB3 0.10 -0.01 -0.21 -0.04 3.93 3.77 1fkxA1 ILE 151 H 0.04 0.62 0.40 -0.55 8.25 8.77 1fkxA1 ILE 151 HA 0.02 0.18 0.90 -0.75 4.18 4.52 1fkxA1 ILE 151 HB 0.02 -0.07 -0.11 -0.04 1.89 1.68 1fkxA1 ILE 151 HG12 0.15 0.02 -0.21 -0.04 1.49 1.41 1fkxA1 ILE 151 HG13 0.11 -0.06 -0.74 -0.04 1.21 0.48 1fkxA1 ILE 151 HG23 0.04 -0.02 -0.53 -0.04 0.93 0.38 1fkxA1 ILE 151 HD13 0.14 0.01 -0.26 -0.04 0.88 0.73 1fkxA1 LEU 152 H -0.06 0.59 0.31 -0.55 8.37 8.67 1fkxA1 LEU 152 HA -0.34 0.20 1.03 -0.75 4.35 4.48 1fkxA1 LEU 152 HB2 -0.08 0.07 0.17 -0.04 1.64 1.76 1fkxA1 LEU 152 HB3 -0.14 -0.06 0.12 -0.04 1.64 1.52 1fkxA1 LEU 152 HG -0.10 0.05 -0.06 -0.04 1.64 1.49 1fkxA1 LEU 152 HD13 -0.08 0.02 -0.08 -0.04 0.93 0.74 1fkxA1 LEU 152 HD23 -0.43 0.01 -0.19 -0.04 0.89 0.23 1fkxA1 CYS 153 H -0.11 0.49 0.35 -0.55 8.50 8.69 1fkxA1 CYS 153 HA 0.05 0.19 1.02 -0.75 4.58 5.09 1fkxA1 CYS 153 HB2 0.07 -0.10 -0.23 -0.04 2.97 2.66 1fkxA1 CYS 153 HB3 0.09 0.04 -0.23 -0.04 2.97 2.82 1fkxA1 CYS 154 H 0.08 0.78 0.34 -0.55 8.50 9.15 1fkxA1 CYS 154 HA 0.15 0.03 0.58 -0.75 4.58 4.58 1fkxA1 CYS 154 HB2 0.08 0.02 0.27 -0.04 2.97 3.29 1fkxA1 CYS 154 HB3 0.15 -0.02 0.04 -0.04 2.97 3.10 1fkxA1 MET 155 H 0.15 0.21 0.14 -0.55 8.47 8.42 1fkxA1 MET 155 HA 0.05 0.20 0.84 -0.75 4.52 4.86 1fkxA1 MET 155 HB2 -0.08 0.03 0.15 -0.04 2.15 2.21 1fkxA1 MET 155 HB3 -0.07 -0.05 0.03 -0.04 2.03 1.90 1fkxA1 MET 155 HG2 0.21 0.05 -0.31 -0.04 2.63 2.54 1fkxA1 MET 155 HG3 0.30 0.02 -0.05 -0.04 2.56 2.79 1fkxA1 MET 155 HE3 0.09 0.01 -0.21 -0.04 2.10 1.94 1fkxA1 ARG 156 H 0.03 0.68 0.26 -0.55 8.46 8.87 1fkxA1 ARG 156 HA 0.10 0.12 0.36 -0.75 4.34 4.17 1fkxA1 ARG 156 HB2 0.06 -0.21 0.05 -0.04 1.90 1.77 1fkxA1 ARG 156 HB3 0.05 0.05 -0.07 -0.04 1.80 1.79 1fkxA1 ARG 156 HG2 -0.13 0.04 -0.15 -0.04 1.67 1.39 1fkxA1 ARG 156 HG3 -0.05 0.27 -0.28 -0.04 1.67 1.57 1fkxA1 ARG 156 HD2 -0.01 -0.09 -0.90 -0.04 3.22 2.18 1fkxA1 ARG 156 HD3 -0.06 0.01 -0.20 -0.04 3.22 2.93 1fkxA1 HIS 157 H 0.20 0.00 -0.17 -0.55 8.41 7.90 1fkxA1 HIS 157 HA 0.12 0.19 0.57 -0.75 4.63 4.75 1fkxA1 HIS 157 HB2 -0.07 0.07 0.13 -0.04 3.26 3.35 1fkxA1 HIS 157 HB3 -0.03 -0.07 0.08 -0.04 3.20 3.14 1fkxA1 HIS 157 HD2 -0.24 0.05 -0.08 -0.04 6.97 6.65 1fkxA1 HIS 157 HE1 -0.13 -0.01 -0.04 -0.04 7.75 7.53 1fkxA1 GLN 158 H -0.34 0.34 -0.47 -0.55 8.47 7.45 1fkxA1 GLN 158 HA -0.57 0.27 0.97 -0.75 4.36 4.27 1fkxA1 GLN 158 HB2 -1.21 -0.07 0.20 -0.04 2.15 1.03 1fkxA1 GLN 158 HB3 -1.81 -0.04 0.20 -0.04 2.02 0.32 1fkxA1 GLN 158 HG2 -1.93 -0.11 -0.36 -0.04 2.40 -0.04 1fkxA1 GLN 158 HG3 -2.11 0.01 -0.03 -0.04 2.39 0.22 1fkxA1 GLN 158 HE21 -0.27 0.03 0.02 -0.04 6.97 6.72 1fkxA1 GLN 158 HE22 -0.31 -0.05 -0.05 -0.04 7.69 7.24 1fkxA1 PRO 159 HA -0.23 0.07 0.51 -0.51 4.44 4.28 1fkxA1 PRO 159 HB2 -0.31 -0.14 0.08 -0.04 2.28 1.88 1fkxA1 PRO 159 HB3 -0.95 0.11 0.11 -0.04 2.02 1.24 1fkxA1 PRO 159 HG2 -0.31 0.04 0.01 -0.04 2.03 1.74 1fkxA1 PRO 159 HG3 -0.41 0.08 0.04 -0.04 2.03 1.70 1fkxA1 PRO 159 HD2 -0.32 0.23 -0.03 -0.04 3.68 3.53 1fkxA1 PRO 159 HD3 -0.09 0.32 -0.08 -0.04 3.65 3.76 1fkxA1 SER 160 H -0.31 0.14 -0.44 -0.55 8.46 7.30 1fkxA1 SER 160 HA -0.06 0.09 0.45 -0.75 4.49 4.22 1fkxA1 SER 160 HB2 -0.01 0.05 0.10 -0.04 3.95 4.05 1fkxA1 SER 160 HB3 -0.14 0.01 0.09 -0.04 3.93 3.85 1fkxA1 TRP 161 H -0.08 0.37 -0.28 -0.55 7.97 7.43 1fkxA1 TRP 161 HA -0.21 0.16 0.57 -0.75 4.62 4.39 1fkxA1 TRP 161 HB2 -0.29 0.13 0.22 -0.04 3.23 3.24 1fkxA1 TRP 161 HB3 -0.84 -0.06 0.09 -0.04 3.23 2.38 1fkxA1 TRP 161 HD1 -0.19 0.02 -0.23 -0.04 7.22 6.78 1fkxA1 TRP 161 HE1 -0.10 0.32 -0.05 -0.04 10.20 10.34 1fkxA1 TRP 161 HE3 -0.26 -0.05 0.06 -0.04 7.59 7.30 1fkxA1 TRP 161 HZ2 -0.10 0.24 -0.22 -0.04 7.44 7.31 1fkxA1 TRP 161 HZ3 -0.10 -0.07 -0.04 -0.04 7.13 6.88 1fkxA1 TRP 161 HH2 -0.14 0.06 -0.11 -0.04 7.19 6.95 1fkxA1 SER 162 H 0.11 0.20 -0.15 -0.55 8.46 8.08 1fkxA1 SER 162 HA 0.14 -0.03 0.33 -0.75 4.49 4.18 1fkxA1 SER 162 HB2 0.13 0.14 -0.05 -0.04 3.95 4.13 1fkxA1 SER 162 HB3 0.21 0.06 -0.00 -0.04 3.93 4.17 1fkxA1 LEU 163 H 0.07 0.24 -0.15 -0.55 8.37 7.99 1fkxA1 LEU 163 HA 0.04 0.12 0.51 -0.75 4.35 4.26 1fkxA1 LEU 163 HB2 0.04 0.04 0.09 -0.04 1.64 1.77 1fkxA1 LEU 163 HB3 0.03 0.03 0.06 -0.04 1.64 1.72 1fkxA1 LEU 163 HG 0.04 -0.02 0.04 -0.04 1.64 1.65 1fkxA1 LEU 163 HD13 0.02 0.01 -0.01 -0.04 0.93 0.91 1fkxA1 LEU 163 HD23 0.03 0.01 -0.10 -0.04 0.89 0.78 1fkxA1 GLU 164 H 0.10 0.37 -0.23 -0.55 8.60 8.29 1fkxA1 GLU 164 HA 0.05 0.10 0.52 -0.75 4.29 4.21 1fkxA1 GLU 164 HB2 0.11 0.03 0.11 -0.04 2.09 2.29 1fkxA1 GLU 164 HB3 0.21 0.08 0.12 -0.04 1.99 2.35 1fkxA1 GLU 164 HG2 0.03 -0.06 -0.02 -0.04 2.34 2.25 1fkxA1 GLU 164 HG3 0.04 0.02 0.07 -0.04 2.34 2.43 1fkxA1 VAL 165 H 0.12 0.31 -0.08 -0.55 8.24 8.04 1fkxA1 VAL 165 HA 0.06 -0.01 0.39 -0.75 4.13 3.81 1fkxA1 VAL 165 HB 0.06 0.13 0.09 -0.04 2.12 2.37 1fkxA1 VAL 165 HG13 -0.01 -0.00 -0.21 -0.04 0.97 0.71 1fkxA1 VAL 165 HG23 0.16 0.01 -0.10 -0.04 0.95 0.98 1fkxA1 LEU 166 H 0.02 0.48 -0.27 -0.55 8.37 8.05 1fkxA1 LEU 166 HA -0.05 0.05 0.28 -0.75 4.35 3.88 1fkxA1 LEU 166 HB2 -0.04 0.01 0.10 -0.04 1.64 1.67 1fkxA1 LEU 166 HB3 -0.00 0.15 0.16 -0.04 1.64 1.91 1fkxA1 LEU 166 HG -0.02 -0.02 -0.31 -0.04 1.64 1.25 1fkxA1 LEU 166 HD13 -0.07 0.02 -0.10 -0.04 0.93 0.74 1fkxA1 LEU 166 HD23 -0.02 0.04 0.01 -0.04 0.89 0.88 1fkxA1 GLU 167 H 0.02 0.33 -0.16 -0.55 8.60 8.25 1fkxA1 GLU 167 HA -0.00 0.09 0.50 -0.75 4.29 4.12 1fkxA1 GLU 167 HB2 0.02 0.03 0.17 -0.04 2.09 2.28 1fkxA1 GLU 167 HB3 0.00 -0.05 0.08 -0.04 1.99 1.98 1fkxA1 GLU 167 HG2 0.01 0.19 0.10 -0.04 2.34 2.60 1fkxA1 GLU 167 HG3 0.01 -0.05 0.04 -0.04 2.34 2.29 1fkxA1 LEU 168 H 0.03 0.54 -0.25 -0.55 8.37 8.14 1fkxA1 LEU 168 HA 0.14 -0.02 0.43 -0.75 4.35 4.15 1fkxA1 LEU 168 HB2 0.02 0.16 0.22 -0.04 1.64 2.00 1fkxA1 LEU 168 HB3 0.03 -0.02 -0.00 -0.04 1.64 1.60 1fkxA1 LEU 168 HG -0.01 -0.02 0.01 -0.04 1.64 1.58 1fkxA1 LEU 168 HD13 0.08 -0.02 -0.03 -0.04 0.93 0.92 1fkxA1 LEU 168 HD23 -0.10 -0.02 -0.15 -0.04 0.89 0.59 1fkxA1 CYS 169 H 0.01 0.46 -0.22 -0.55 8.50 8.20 1fkxA1 CYS 169 HA 0.04 -0.02 0.30 -0.75 4.58 4.16 1fkxA1 CYS 169 HB2 -0.04 0.17 0.03 -0.04 2.97 3.10 1fkxA1 CYS 169 HB3 -0.04 0.00 -0.12 -0.04 2.97 2.77 1fkxA1 LYS 170 H -0.00 0.26 -0.36 -0.55 8.42 7.76 1fkxA1 LYS 170 HA -0.03 0.12 0.55 -0.75 4.32 4.21 1fkxA1 LYS 170 HB2 -0.02 0.02 0.22 -0.04 1.87 2.05 1fkxA1 LYS 170 HB3 -0.03 -0.04 0.02 -0.04 1.79 1.70 1fkxA1 LYS 170 HG2 -0.04 0.04 0.02 -0.04 1.46 1.44 1fkxA1 LYS 170 HG3 -0.04 0.04 -0.02 -0.04 1.46 1.40 1fkxA1 LYS 170 HD2 -0.03 0.02 -0.06 -0.04 1.69 1.57 1fkxA1 LYS 170 HD3 -0.02 -0.05 -0.09 -0.04 1.68 1.47 1fkxA1 LYS 170 HE2 -0.03 -0.01 0.01 -0.04 2.99 2.92 1fkxA1 LYS 170 HE3 -0.03 0.03 -0.00 -0.04 2.99 2.95 1fkxA1 LYS 171 H -0.02 0.60 0.04 -0.55 8.42 8.49 1fkxA1 LYS 171 HA -0.14 0.03 0.42 -0.75 4.32 3.87 1fkxA1 LYS 171 HB2 -0.11 -0.02 0.15 -0.04 1.87 1.85 1fkxA1 LYS 171 HB3 -0.11 0.02 0.19 -0.04 1.79 1.84 1fkxA1 LYS 171 HG2 -1.01 0.01 -0.18 -0.04 1.46 0.25 1fkxA1 LYS 171 HG3 -0.31 -0.00 0.06 -0.04 1.46 1.17 1fkxA1 LYS 171 HD2 -0.11 -0.01 0.02 -0.04 1.69 1.54 1fkxA1 LYS 171 HD3 -0.07 -0.04 0.01 -0.04 1.68 1.54 1fkxA1 LYS 171 HE2 -0.38 0.00 -0.03 -0.04 2.99 2.54 1fkxA1 LYS 171 HE3 -0.19 0.02 -0.00 -0.04 2.99 2.77 1fkxA1 TYR 172 H 0.11 0.48 -0.28 -0.55 8.29 8.05 1fkxA1 TYR 172 HA 0.00 0.16 0.74 -0.75 4.56 4.71 1fkxA1 TYR 172 HB2 0.00 0.10 0.13 -0.04 3.06 3.24 1fkxA1 TYR 172 HB3 0.02 0.02 0.22 -0.04 2.98 3.20 1fkxA1 TYR 172 HD2 0.00 0.19 0.08 -0.04 7.15 7.38 1fkxA1 TYR 172 HE2 -0.00 -0.06 0.01 -0.04 6.85 6.76 1fkxA1 ASN 173 H -0.01 0.39 -0.60 -0.55 8.53 7.77 1fkxA1 ASN 173 HA 0.03 0.18 0.47 -0.75 4.76 4.69 1fkxA1 ASN 173 HB2 -0.02 0.17 0.23 -0.04 2.88 3.22 1fkxA1 ASN 173 HB3 -0.01 -0.10 0.16 -0.04 2.79 2.79 1fkxA1 ASN 173 HD21 -0.07 0.07 0.02 -0.04 7.03 7.00 1fkxA1 ASN 173 HD22 -0.04 -0.03 0.06 -0.04 7.74 7.69 1fkxA1 GLN 174 H 0.06 0.70 0.24 -0.55 8.47 8.93 1fkxA1 GLN 174 HA 0.08 0.04 0.25 -0.75 4.36 3.97 1fkxA1 GLN 174 HB2 0.03 0.22 0.02 -0.04 2.15 2.38 1fkxA1 GLN 174 HB3 0.05 -0.09 0.12 -0.04 2.02 2.05 1fkxA1 GLN 174 HG2 0.02 0.02 -0.20 -0.04 2.40 2.20 1fkxA1 GLN 174 HG3 0.03 -0.06 -0.01 -0.04 2.39 2.31 1fkxA1 GLN 174 HE21 0.12 0.11 0.13 -0.04 6.97 7.28 1fkxA1 GLN 174 HE22 0.03 0.02 0.09 -0.04 7.69 7.80 1fkxA1 LYS 175 H 0.08 0.40 -1.12 -0.55 8.42 7.22 1fkxA1 LYS 175 HA 0.08 0.04 0.50 -0.75 4.32 4.19 1fkxA1 LYS 175 HB2 0.19 -0.03 0.14 -0.04 1.87 2.13 1fkxA1 LYS 175 HB3 0.12 -0.07 0.11 -0.04 1.79 1.91 1fkxA1 LYS 175 HG2 0.03 -0.07 0.00 -0.04 1.46 1.38 1fkxA1 LYS 175 HG3 0.04 0.17 -0.10 -0.04 1.46 1.53 1fkxA1 LYS 175 HD2 -0.04 0.08 0.05 -0.04 1.69 1.75 1fkxA1 LYS 175 HD3 -0.02 -0.11 0.06 -0.04 1.68 1.56 1fkxA1 LYS 175 HE2 0.01 -0.10 0.03 -0.04 2.99 2.89 1fkxA1 LYS 175 HE3 -0.05 -0.05 0.04 -0.04 2.99 2.89 1fkxA1 THR 176 H 0.09 0.72 -0.56 -0.55 8.28 7.99 1fkxA1 THR 176 HA 0.10 0.08 0.34 -0.75 4.39 4.16 1fkxA1 THR 176 HB 0.08 -0.11 0.04 -0.04 4.32 4.29 1fkxA1 THR 176 HG23 0.08 0.00 -0.11 -0.04 1.22 1.14 1fkxA1 VAL 177 H 0.12 0.52 -0.31 -0.55 8.24 8.01 1fkxA1 VAL 177 HA 0.07 -0.02 0.20 -0.75 4.13 3.63 1fkxA1 VAL 177 HB 0.10 0.19 -0.07 -0.04 2.12 2.30 1fkxA1 VAL 177 HG13 0.02 -0.05 -0.13 -0.04 0.97 0.77 1fkxA1 VAL 177 HG23 0.05 -0.00 -0.02 -0.04 0.95 0.93 1fkxA1 VAL 178 H 0.09 0.59 0.50 -0.55 8.24 8.87 1fkxA1 VAL 178 HA 0.08 0.22 1.22 -0.75 4.13 4.90 1fkxA1 VAL 178 HB 0.25 0.16 0.21 -0.04 2.12 2.70 1fkxA1 VAL 178 HG13 0.15 0.06 -0.07 -0.04 0.97 1.08 1fkxA1 VAL 178 HG23 0.25 -0.01 -0.04 -0.04 0.95 1.10 1fkxA1 ALA 179 H 0.04 0.14 0.34 -0.55 8.40 8.37 1fkxA1 ALA 179 HA -0.12 0.22 0.63 -0.75 4.34 4.32 1fkxA1 ALA 179 HB3 -0.19 0.01 -0.20 -0.04 1.41 0.99 1fkxA1 MET 180 H -0.10 0.62 0.32 -0.55 8.47 8.76 1fkxA1 MET 180 HA -0.05 0.19 1.00 -0.75 4.52 4.91 1fkxA1 MET 180 HB2 -0.17 0.01 -0.06 -0.04 2.15 1.89 1fkxA1 MET 180 HB3 -0.29 0.06 0.13 -0.04 2.03 1.89 1fkxA1 MET 180 HG2 -0.17 0.02 -0.11 -0.04 2.63 2.32 1fkxA1 MET 180 HG3 -0.09 -0.05 0.03 -0.04 2.56 2.41 1fkxA1 MET 180 HE3 -0.12 -0.01 -0.18 -0.04 2.10 1.76 1fkxA1 ASP 181 H 0.04 0.68 0.40 -0.55 8.40 8.98 1fkxA1 ASP 181 HA 0.18 0.48 0.87 -0.75 4.63 5.40 1fkxA1 ASP 181 HB2 0.09 0.05 -0.21 -0.04 2.71 2.60 1fkxA1 ASP 181 HB3 0.10 -0.10 -0.16 -0.04 2.70 2.51 1fkxA1 LEU 182 H 0.22 0.20 0.15 -0.55 8.37 8.40 1fkxA1 LEU 182 HA 0.05 0.09 0.83 -0.75 4.35 4.57 1fkxA1 LEU 182 HB2 0.06 0.12 0.05 -0.04 1.64 1.83 1fkxA1 LEU 182 HB3 0.02 -0.09 0.26 -0.04 1.64 1.78 1fkxA1 LEU 182 HG -0.14 -0.04 -0.19 -0.04 1.64 1.23 1fkxA1 LEU 182 HD13 -0.55 0.01 -0.13 -0.04 0.93 0.23 1fkxA1 LEU 182 HD23 -0.25 0.03 -0.02 -0.04 0.89 0.60 1fkxA1 ALA 183 H 0.02 0.84 0.19 -0.55 8.40 8.90 1fkxA1 ALA 183 HA -0.25 0.19 0.92 -0.75 4.34 4.44 1fkxA1 ALA 183 HB3 -0.03 -0.01 -0.05 -0.04 1.41 1.28 1fkxA1 GLY 184 H -0.15 0.17 0.13 -0.55 8.43 8.03 1fkxA1 GLY 184 HA2 -0.02 0.09 0.29 -0.51 4.01 3.87 1fkxA1 GLY 184 HA3 0.03 0.06 0.89 -0.51 4.01 4.48 1fkxA1 ASP 185 H 0.03 0.15 0.11 -0.55 8.40 8.15 1fkxA1 ASP 185 HA 0.04 0.05 0.46 -0.75 4.63 4.42 1fkxA1 ASP 185 HB2 -0.01 0.07 0.12 -0.04 2.71 2.85 1fkxA1 ASP 185 HB3 0.01 0.03 0.18 -0.04 2.70 2.88 1fkxA1 GLU 186 H 0.05 0.23 0.26 -0.55 8.60 8.59 1fkxA1 GLU 186 HA 0.00 0.16 0.31 -0.75 4.29 4.01 1fkxA1 GLU 186 HB2 0.07 0.10 0.08 -0.04 2.09 2.30 1fkxA1 GLU 186 HB3 0.04 -0.04 0.06 -0.04 1.99 2.02 1fkxA1 GLU 186 HG2 0.01 0.04 -0.02 -0.04 2.34 2.33 1fkxA1 GLU 186 HG3 0.02 0.15 0.06 -0.04 2.34 2.53 1fkxA1 THR 187 H 0.02 0.00 -0.37 -0.55 8.28 7.38 1fkxA1 THR 187 HA -0.01 0.08 0.20 -0.75 4.39 3.91 1fkxA1 THR 187 HB -0.00 0.08 0.08 -0.04 4.32 4.43 1fkxA1 THR 187 HG23 0.01 -0.02 -0.00 -0.04 1.22 1.17 1fkxA1 ILE 188 H -0.00 0.28 -0.55 -0.55 8.25 7.43 1fkxA1 ILE 188 HA 0.02 0.05 0.49 -0.75 4.18 3.99 1fkxA1 ILE 188 HB -0.00 0.01 0.09 -0.04 1.89 1.94 1fkxA1 ILE 188 HG12 0.04 0.04 -0.00 -0.04 1.49 1.52 1fkxA1 ILE 188 HG13 0.02 -0.09 0.00 -0.04 1.21 1.11 1fkxA1 ILE 188 HG23 0.15 0.03 -0.11 -0.04 0.93 0.96 1fkxA1 ILE 188 HD13 0.10 -0.01 -0.03 -0.04 0.88 0.90 1fkxA1 GLU 189 H 0.00 0.21 0.26 -0.55 8.60 8.52 1fkxA1 GLU 189 HA -0.03 -0.05 0.39 -0.75 4.29 3.85 1fkxA1 GLU 189 HB2 -0.00 0.04 0.16 -0.04 2.09 2.25 1fkxA1 GLU 189 HB3 0.02 0.00 0.18 -0.04 1.99 2.16 1fkxA1 GLU 189 HG2 0.02 0.03 -0.02 -0.04 2.34 2.33 1fkxA1 GLU 189 HG3 0.02 0.01 -0.37 -0.04 2.34 1.96 1fkxA1 GLY 190 H -0.07 0.09 0.19 -0.55 8.43 8.09 1fkxA1 GLY 190 HA2 -0.10 -0.04 0.37 -0.51 4.01 3.74 1fkxA1 GLY 190 HA3 -0.06 0.14 0.39 -0.51 4.01 3.97 1fkxA1 SER 191 H -0.29 0.65 -0.31 -0.55 8.46 7.96 1fkxA1 SER 191 HA -2.35 0.06 0.26 -0.75 4.49 1.71 1fkxA1 SER 191 HB2 -0.22 -0.03 0.06 -0.04 3.95 3.72 1fkxA1 SER 191 HB3 -0.25 -0.01 0.02 -0.04 3.93 3.65 1fkxA1 SER 192 H -0.24 -0.05 -0.62 -0.55 8.46 7.00 1fkxA1 SER 192 HA -0.13 0.12 0.51 -0.75 4.49 4.23 1fkxA1 SER 192 HB2 -0.09 -0.01 -0.03 -0.04 3.95 3.77 1fkxA1 SER 192 HB3 -0.10 0.06 -0.01 -0.04 3.93 3.83 1fkxA1 LEU 193 H -0.16 0.30 -0.07 -0.55 8.37 7.90 1fkxA1 LEU 193 HA 0.01 0.17 0.56 -0.75 4.35 4.34 1fkxA1 LEU 193 HB2 -0.02 0.05 0.13 -0.04 1.64 1.75 1fkxA1 LEU 193 HB3 0.03 0.01 0.08 -0.04 1.64 1.72 1fkxA1 LEU 193 HG 0.00 0.02 0.01 -0.04 1.64 1.63 1fkxA1 LEU 193 HD13 -0.01 0.01 -0.14 -0.04 0.93 0.76 1fkxA1 LEU 193 HD23 -0.03 -0.05 -0.02 -0.04 0.89 0.75 1fkxA1 PHE 194 H -0.08 0.17 -0.40 -0.55 8.34 7.47 1fkxA1 PHE 194 HA -0.04 0.10 0.39 -0.75 4.62 4.31 1fkxA1 PHE 194 HB2 -0.13 0.03 0.09 -0.04 3.15 3.09 1fkxA1 PHE 194 HB3 -0.21 -0.12 0.02 -0.04 3.06 2.71 1fkxA1 PHE 194 HD2 -0.06 0.03 0.04 -0.04 7.28 7.25 1fkxA1 PHE 194 HE2 -0.00 0.02 -0.02 -0.04 7.38 7.33 1fkxA1 PHE 194 HZ -0.01 -0.01 -0.07 -0.04 7.32 7.19 1fkxA1 PRO 195 HA 0.05 0.11 0.36 -0.51 4.44 4.45 1fkxA1 PRO 195 HB2 -0.02 -0.03 0.10 -0.04 2.28 2.28 1fkxA1 PRO 195 HB3 0.01 0.07 0.09 -0.04 2.02 2.14 1fkxA1 PRO 195 HG2 -0.01 0.04 0.10 -0.04 2.03 2.12 1fkxA1 PRO 195 HG3 0.03 0.11 0.13 -0.04 2.03 2.25 1fkxA1 PRO 195 HD2 -0.03 0.04 0.20 -0.04 3.68 3.85 1fkxA1 PRO 195 HD3 0.09 0.19 0.25 -0.04 3.65 4.14 1fkxA1 GLY 196 H -0.07 0.10 -0.20 -0.55 8.43 7.71 1fkxA1 GLY 196 HA2 -0.00 0.06 0.30 -0.51 4.01 3.85 1fkxA1 GLY 196 HA3 -0.10 0.11 0.32 -0.51 4.01 3.84 1fkxA1 HIS 197 H -0.06 0.20 -0.21 -0.55 8.41 7.80 1fkxA1 HIS 197 HA 0.17 -0.04 0.39 -0.75 4.63 4.40 1fkxA1 HIS 197 HB2 0.06 0.22 0.09 -0.04 3.26 3.60 1fkxA1 HIS 197 HB3 0.06 0.01 0.05 -0.04 3.20 3.27 1fkxA1 HIS 197 HD2 -0.01 0.42 0.17 -0.04 6.97 7.51 1fkxA1 HIS 197 HE1 0.02 0.21 -0.25 -0.04 7.75 7.69 1fkxA1 VAL 198 H 0.15 0.48 -0.15 -0.55 8.24 8.17 1fkxA1 VAL 198 HA 0.11 0.06 0.26 -0.75 4.13 3.80 1fkxA1 VAL 198 HB 0.07 0.01 0.04 -0.04 2.12 2.20 1fkxA1 VAL 198 HG13 0.05 0.00 -0.09 -0.04 0.97 0.89 1fkxA1 VAL 198 HG23 0.06 0.04 -0.12 -0.04 0.95 0.89 1fkxA1 GLU 199 H 0.09 0.69 -0.13 -0.55 8.60 8.70 1fkxA1 GLU 199 HA 0.06 0.06 0.50 -0.75 4.29 4.16 1fkxA1 GLU 199 HB2 0.05 0.05 0.08 -0.04 2.09 2.23 1fkxA1 GLU 199 HB3 0.04 -0.04 -0.02 -0.04 1.99 1.92 1fkxA1 GLU 199 HG2 0.03 -0.01 0.02 -0.04 2.34 2.33 1fkxA1 GLU 199 HG3 0.04 -0.01 0.00 -0.04 2.34 2.33 1fkxA1 ALA 200 H 0.13 0.56 -0.08 -0.55 8.40 8.46 1fkxA1 ALA 200 HA 0.03 0.01 0.46 -0.75 4.34 4.08 1fkxA1 ALA 200 HB3 0.09 -0.00 0.00 -0.04 1.41 1.46 1fkxA1 TYR 201 H 0.30 0.56 -0.14 -0.55 8.29 8.46 1fkxA1 TYR 201 HA 0.02 0.04 0.52 -0.75 4.56 4.38 1fkxA1 TYR 201 HB2 0.04 0.07 0.11 -0.04 3.06 3.24 1fkxA1 TYR 201 HB3 0.02 0.23 0.05 -0.04 2.98 3.24 1fkxA1 TYR 201 HD2 0.04 0.27 0.01 -0.04 7.15 7.43 1fkxA1 TYR 201 HE2 0.01 -0.09 -0.12 -0.04 6.85 6.61 1fkxA1 GLU 202 H 0.12 0.39 -0.12 -0.55 8.60 8.44 1fkxA1 GLU 202 HA 0.06 0.09 0.47 -0.75 4.29 4.16 1fkxA1 GLU 202 HB2 0.05 0.03 0.20 -0.04 2.09 2.32 1fkxA1 GLU 202 HB3 0.04 -0.06 0.07 -0.04 1.99 2.00 1fkxA1 GLU 202 HG2 0.05 0.02 0.06 -0.04 2.34 2.43 1fkxA1 GLU 202 HG3 0.07 0.38 0.12 -0.04 2.34 2.87 1fkxA1 GLY 203 H 0.03 0.44 -0.33 -0.55 8.43 8.03 1fkxA1 GLY 203 HA2 -0.00 -0.01 0.35 -0.51 4.01 3.83 1fkxA1 GLY 203 HA3 -0.01 0.04 0.28 -0.51 4.01 3.82 1fkxA1 ALA 204 H -0.05 0.32 -0.21 -0.55 8.40 7.92 1fkxA1 ALA 204 HA -0.09 -0.04 0.36 -0.75 4.34 3.81 1fkxA1 ALA 204 HB3 -0.18 0.07 0.05 -0.04 1.41 1.31 1fkxA1 VAL 205 H -0.00 0.40 -0.37 -0.55 8.24 7.73 1fkxA1 VAL 205 HA -0.02 0.08 0.48 -0.75 4.13 3.92 1fkxA1 VAL 205 HB 0.02 0.13 0.22 -0.04 2.12 2.45 1fkxA1 VAL 205 HG13 0.01 -0.03 -0.06 -0.04 0.97 0.85 1fkxA1 VAL 205 HG23 0.05 0.07 0.05 -0.04 0.95 1.09 1fkxA1 LYS 206 H -0.01 0.43 -0.01 -0.55 8.42 8.29 1fkxA1 LYS 206 HA -0.01 0.04 0.30 -0.75 4.32 3.90 1fkxA1 LYS 206 HB2 -0.01 -0.06 0.13 -0.04 1.87 1.89 1fkxA1 LYS 206 HB3 -0.00 -0.01 0.12 -0.04 1.79 1.86 1fkxA1 LYS 206 HG2 -0.00 0.05 0.09 -0.04 1.46 1.56 1fkxA1 LYS 206 HG3 -0.01 0.09 -0.13 -0.04 1.46 1.36 1fkxA1 LYS 206 HD2 -0.00 -0.03 0.00 -0.04 1.69 1.61 1fkxA1 LYS 206 HD3 -0.00 -0.05 -0.03 -0.04 1.68 1.56 1fkxA1 LYS 206 HE2 -0.01 0.02 -0.06 -0.04 2.99 2.90 1fkxA1 LYS 206 HE3 -0.01 -0.06 -0.02 -0.04 2.99 2.86 1fkxA1 ASN 207 H -0.04 0.33 -0.59 -0.55 8.53 7.68 1fkxA1 ASN 207 HA -0.04 0.14 0.92 -0.75 4.76 5.03 1fkxA1 ASN 207 HB2 -0.05 0.04 0.01 -0.04 2.88 2.84 1fkxA1 ASN 207 HB3 -0.05 -0.06 0.13 -0.04 2.79 2.77 1fkxA1 ASN 207 HD21 -0.02 -0.08 -0.05 -0.04 7.03 6.84 1fkxA1 ASN 207 HD22 -0.03 -0.01 0.01 -0.04 7.74 7.68 1fkxA1 GLY 208 H -0.06 0.49 -0.17 -0.55 8.43 8.15 1fkxA1 GLY 208 HA2 -0.10 0.05 0.35 -0.51 4.01 3.80 1fkxA1 GLY 208 HA3 -0.10 -0.06 0.32 -0.51 4.01 3.67 1fkxA1 ILE 209 H -0.12 0.52 -0.02 -0.55 8.25 8.07 1fkxA1 ILE 209 HA -0.22 0.09 0.68 -0.75 4.18 3.98 1fkxA1 ILE 209 HB -0.13 -0.08 0.12 -0.04 1.89 1.75 1fkxA1 ILE 209 HG12 -0.09 0.02 -0.18 -0.04 1.49 1.20 1fkxA1 ILE 209 HG13 -0.08 -0.08 -0.10 -0.04 1.21 0.90 1fkxA1 ILE 209 HG23 -0.13 0.02 -0.16 -0.04 0.93 0.61 1fkxA1 ILE 209 HD13 -0.09 0.03 -0.17 -0.04 0.88 0.60 1fkxA1 HIS 210 H -0.33 0.26 0.23 -0.55 8.41 8.02 1fkxA1 HIS 210 HA -0.31 0.09 0.50 -0.75 4.63 4.15 1fkxA1 HIS 210 HB2 -0.72 0.29 0.34 -0.04 3.26 3.13 1fkxA1 HIS 210 HB3 -2.08 -0.08 0.03 -0.04 3.20 1.02 1fkxA1 HIS 210 HD2 -0.10 0.17 0.21 -0.04 6.97 7.21 1fkxA1 HIS 210 HE1 0.05 -0.04 -0.01 -0.04 7.75 7.71 1fkxA1 ARG 211 H -0.13 0.21 0.26 -0.55 8.46 8.25 1fkxA1 ARG 211 HA -0.03 0.19 1.17 -0.75 4.34 4.92 1fkxA1 ARG 211 HB2 0.13 0.03 0.13 -0.04 1.90 2.14 1fkxA1 ARG 211 HB3 0.35 -0.05 -0.13 -0.04 1.80 1.93 1fkxA1 ARG 211 HG2 -0.07 -0.09 -0.09 -0.04 1.67 1.38 1fkxA1 ARG 211 HG3 -0.08 0.10 -0.43 -0.04 1.67 1.23 1fkxA1 ARG 211 HD2 0.15 0.29 -0.04 -0.04 3.22 3.58 1fkxA1 ARG 211 HD3 0.16 0.05 -0.01 -0.04 3.22 3.37 1fkxA1 THR 212 H 0.20 0.72 0.40 -0.55 8.28 9.04 1fkxA1 THR 212 HA 0.20 0.14 0.76 -0.75 4.39 4.73 1fkxA1 THR 212 HB 0.44 0.09 -0.26 -0.04 4.32 4.55 1fkxA1 THR 212 HG23 0.15 0.02 -0.19 -0.04 1.22 1.16 1fkxA1 VAL 213 H 0.10 0.41 0.15 -0.55 8.24 8.35 1fkxA1 VAL 213 HA 0.16 -0.06 0.81 -0.75 4.13 4.29 1fkxA1 VAL 213 HB 0.02 0.03 0.03 -0.04 2.12 2.17 1fkxA1 VAL 213 HG13 -0.02 -0.01 -0.16 -0.04 0.97 0.73 1fkxA1 VAL 213 HG23 -0.07 0.00 -0.26 -0.04 0.95 0.59 1fkxA1 HIS 214 H 0.32 0.45 0.26 -0.55 8.41 8.90 1fkxA1 HIS 214 HA 0.16 0.03 0.67 -0.75 4.63 4.74 1fkxA1 HIS 214 HB2 0.13 0.24 0.32 -0.04 3.26 3.91 1fkxA1 HIS 214 HB3 0.20 -0.10 0.01 -0.04 3.20 3.27 1fkxA1 HIS 214 HD2 0.13 0.05 -0.07 -0.04 6.97 7.04 1fkxA1 HIS 214 HE1 0.67 0.02 -0.09 -0.04 7.75 8.30 1fkxA1 ALA 215 H 0.16 0.67 0.33 -0.55 8.40 9.01 1fkxA1 ALA 215 HA 0.11 -0.01 0.57 -0.75 4.34 4.25 1fkxA1 ALA 215 HB3 0.07 0.05 -0.23 -0.04 1.41 1.26 1fkxA1 GLY 216 H 0.09 0.12 0.06 -0.55 8.43 8.15 1fkxA1 GLY 216 HA2 0.17 0.26 0.11 -0.51 4.01 4.05 1fkxA1 GLY 216 HA3 0.14 0.08 0.28 -0.51 4.01 4.00 1fkxA1 GLU 217 H 0.09 0.02 -0.28 -0.55 8.60 7.88 1fkxA1 GLU 217 HA -0.21 0.07 0.48 -0.75 4.29 3.87 1fkxA1 GLU 217 HB2 -0.15 0.06 0.01 -0.04 2.09 1.96 1fkxA1 GLU 217 HB3 0.02 -0.12 0.06 -0.04 1.99 1.91 1fkxA1 GLU 217 HG2 -0.10 0.05 -0.20 -0.04 2.34 2.05 1fkxA1 GLU 217 HG3 -0.56 0.02 -0.01 -0.04 2.34 1.75 1fkxA1 VAL 218 H 0.10 -0.34 -0.00 -0.55 8.24 7.45 1fkxA1 VAL 218 HA 0.23 0.37 0.78 -0.75 4.13 4.75 1fkxA1 VAL 218 HB 0.04 -0.19 -0.04 -0.04 2.12 1.89 1fkxA1 VAL 218 HG13 -0.00 0.01 -0.14 -0.04 0.97 0.79 1fkxA1 VAL 218 HG23 0.05 0.03 -0.23 -0.04 0.95 0.76 1fkxA1 GLY 219 H 0.04 -0.30 0.07 -0.55 8.43 7.70 1fkxA1 GLY 219 HA2 -0.08 0.18 0.42 -0.51 4.01 4.03 1fkxA1 GLY 219 HA3 -0.02 -0.04 0.34 -0.51 4.01 3.78 1fkxA1 SER 220 H -0.06 0.06 0.14 -0.55 8.46 8.05 1fkxA1 SER 220 HA -0.13 0.30 0.54 -0.75 4.49 4.45 1fkxA1 SER 220 HB2 -0.03 0.14 0.17 -0.04 3.95 4.18 1fkxA1 SER 220 HB3 -0.06 0.08 0.13 -0.04 3.93 4.04 1fkxA1 PRO 221 HA 0.09 0.06 0.23 -0.51 4.44 4.31 1fkxA1 PRO 221 HB2 0.05 0.02 -0.03 -0.04 2.28 2.28 1fkxA1 PRO 221 HB3 0.08 0.09 0.07 -0.04 2.02 2.22 1fkxA1 PRO 221 HG2 0.05 0.10 -0.08 -0.04 2.03 2.07 1fkxA1 PRO 221 HG3 0.09 0.35 0.02 -0.04 2.03 2.45 1fkxA1 PRO 221 HD2 0.02 0.10 0.17 -0.04 3.68 3.92 1fkxA1 PRO 221 HD3 0.01 0.20 0.20 -0.04 3.65 4.03 1fkxA1 GLU 222 H 0.02 0.15 -0.30 -0.55 8.60 7.93 1fkxA1 GLU 222 HA 0.02 0.14 0.44 -0.75 4.29 4.14 1fkxA1 GLU 222 HB2 0.01 0.09 0.07 -0.04 2.09 2.22 1fkxA1 GLU 222 HB3 0.00 -0.05 0.05 -0.04 1.99 1.95 1fkxA1 GLU 222 HG2 -0.00 0.06 -0.03 -0.04 2.34 2.32 1fkxA1 GLU 222 HG3 -0.00 -0.04 -0.28 -0.04 2.34 1.98 1fkxA1 VAL 223 H 0.01 0.28 -0.28 -0.55 8.24 7.71 1fkxA1 VAL 223 HA -0.01 0.08 0.32 -0.75 4.13 3.77 1fkxA1 VAL 223 HB 0.02 -0.00 -0.02 -0.04 2.12 2.08 1fkxA1 VAL 223 HG13 -0.01 0.01 0.03 -0.04 0.97 0.96 1fkxA1 VAL 223 HG23 -0.01 -0.01 0.06 -0.04 0.95 0.95 1fkxA1 VAL 224 H 0.05 0.22 -0.47 -0.55 8.24 7.49 1fkxA1 VAL 224 HA 0.06 0.06 0.42 -0.75 4.13 3.91 1fkxA1 VAL 224 HB 0.11 0.19 0.06 -0.04 2.12 2.43 1fkxA1 VAL 224 HG13 0.15 0.02 -0.12 -0.04 0.97 0.98 1fkxA1 VAL 224 HG23 0.13 -0.01 -0.24 -0.04 0.95 0.78 1fkxA1 ARG 225 H 0.04 0.39 -0.13 -0.55 8.46 8.21 1fkxA1 ARG 225 HA 0.04 0.08 0.37 -0.75 4.34 4.07 1fkxA1 ARG 225 HB2 0.04 -0.02 0.07 -0.04 1.90 1.96 1fkxA1 ARG 225 HB3 0.03 0.04 0.20 -0.04 1.80 2.02 1fkxA1 ARG 225 HG2 0.02 0.01 -0.24 -0.04 1.67 1.41 1fkxA1 ARG 225 HG3 0.03 0.02 0.02 -0.04 1.67 1.69 1fkxA1 ARG 225 HD2 0.02 -0.04 -0.01 -0.04 3.22 3.14 1fkxA1 ARG 225 HD3 0.02 0.04 -0.04 -0.04 3.22 3.20 1fkxA1 GLU 226 H 0.01 0.45 -0.21 -0.55 8.60 8.30 1fkxA1 GLU 226 HA -0.01 0.06 0.39 -0.75 4.29 3.98 1fkxA1 GLU 226 HB2 -0.03 0.02 0.10 -0.04 2.09 2.15 1fkxA1 GLU 226 HB3 -0.03 0.01 -0.04 -0.04 1.99 1.88 1fkxA1 GLU 226 HG2 -0.01 0.03 -0.03 -0.04 2.34 2.30 1fkxA1 GLU 226 HG3 -0.01 0.12 0.01 -0.04 2.34 2.43 1fkxA1 ALA 227 H -0.01 0.41 -0.25 -0.55 8.40 8.00 1fkxA1 ALA 227 HA -0.10 0.01 0.32 -0.75 4.34 3.81 1fkxA1 ALA 227 HB3 -0.01 0.03 0.03 -0.04 1.41 1.41 1fkxA1 VAL 228 H 0.01 0.54 -0.17 -0.55 8.24 8.07 1fkxA1 VAL 228 HA 0.01 0.12 0.46 -0.75 4.13 3.97 1fkxA1 VAL 228 HB 0.02 -0.04 0.13 -0.04 2.12 2.19 1fkxA1 VAL 228 HG13 0.01 0.02 -0.16 -0.04 0.97 0.80 1fkxA1 VAL 228 HG23 0.01 0.01 -0.08 -0.04 0.95 0.85 1fkxA1 ASP 229 H 0.01 0.63 0.03 -0.55 8.40 8.52 1fkxA1 ASP 229 HA 0.01 0.16 0.42 -0.75 4.63 4.47 1fkxA1 ASP 229 HB2 0.01 0.06 0.08 -0.04 2.71 2.81 1fkxA1 ASP 229 HB3 0.01 -0.03 -0.05 -0.04 2.70 2.59 1fkxA1 ILE 230 H -0.01 0.45 0.03 -0.55 8.25 8.17 1fkxA1 ILE 230 HA 0.01 0.23 1.03 -0.75 4.18 4.69 1fkxA1 ILE 230 HB -0.02 0.03 0.11 -0.04 1.89 1.97 1fkxA1 ILE 230 HG12 0.01 0.07 -0.10 -0.04 1.49 1.42 1fkxA1 ILE 230 HG13 0.00 -0.06 -0.06 -0.04 1.21 1.05 1fkxA1 ILE 230 HG23 0.00 -0.01 -0.08 -0.04 0.93 0.81 1fkxA1 ILE 230 HD13 0.00 -0.03 -0.03 -0.04 0.88 0.77 1fkxA1 LEU 231 H -0.06 0.34 0.06 -0.55 8.37 8.17 1fkxA1 LEU 231 HA -0.03 0.12 0.57 -0.75 4.35 4.26 1fkxA1 LEU 231 HB2 -0.22 -0.03 0.12 -0.04 1.64 1.46 1fkxA1 LEU 231 HB3 -0.56 -0.02 -0.03 -0.04 1.64 0.99 1fkxA1 LEU 231 HG -0.74 -0.01 -0.07 -0.04 1.64 0.78 1fkxA1 LEU 231 HD13 -0.07 0.03 -0.22 -0.04 0.93 0.63 1fkxA1 LEU 231 HD23 -0.31 -0.02 -0.07 -0.04 0.89 0.45 1fkxA1 LYS 232 H 0.01 0.10 -0.46 -0.55 8.42 7.51 1fkxA1 LYS 232 HA 0.04 0.22 0.25 -0.75 4.32 4.08 1fkxA1 LYS 232 HB2 0.10 0.17 0.05 -0.04 1.87 2.15 1fkxA1 LYS 232 HB3 0.06 -0.04 0.11 -0.04 1.79 1.88 1fkxA1 LYS 232 HG2 0.05 0.03 -0.58 -0.04 1.46 0.93 1fkxA1 LYS 232 HG3 0.05 -0.06 -0.14 -0.04 1.46 1.27 1fkxA1 LYS 232 HD2 0.03 -0.07 -0.04 -0.04 1.69 1.58 1fkxA1 LYS 232 HD3 0.03 0.14 -0.06 -0.04 1.68 1.74 1fkxA1 LYS 232 HE2 0.03 0.10 -0.08 -0.04 2.99 3.00 1fkxA1 LYS 232 HE3 0.03 -0.11 -0.03 -0.04 2.99 2.84 1fkxA1 THR 233 H 0.02 0.36 -0.04 -0.55 8.28 8.08 1fkxA1 THR 233 HA 0.14 0.02 0.16 -0.75 4.39 3.96 1fkxA1 THR 233 HB 0.05 0.05 -0.36 -0.04 4.32 4.01 1fkxA1 THR 233 HG23 0.09 -0.06 -0.16 -0.04 1.22 1.05 1fkxA1 GLU 234 H 0.16 0.40 0.28 -0.55 8.60 8.89 1fkxA1 GLU 234 HA 0.08 0.13 0.61 -0.75 4.29 4.36 1fkxA1 GLU 234 HB2 0.35 0.08 0.25 -0.04 2.09 2.73 1fkxA1 GLU 234 HB3 0.22 0.02 0.15 -0.04 1.99 2.34 1fkxA1 GLU 234 HG2 0.11 0.07 -0.00 -0.04 2.34 2.47 1fkxA1 GLU 234 HG3 0.11 -0.01 0.18 -0.04 2.34 2.58 1fkxA1 ARG 235 H 0.15 0.12 0.18 -0.55 8.46 8.36 1fkxA1 ARG 235 HA -0.01 0.27 0.84 -0.75 4.34 4.69 1fkxA1 ARG 235 HB2 0.13 -0.14 -0.06 -0.04 1.90 1.79 1fkxA1 ARG 235 HB3 0.09 -0.07 -0.08 -0.04 1.80 1.71 1fkxA1 ARG 235 HG2 -0.06 0.15 -0.15 -0.04 1.67 1.57 1fkxA1 ARG 235 HG3 -0.02 0.01 -0.25 -0.04 1.67 1.37 1fkxA1 ARG 235 HD2 -0.03 -0.17 -0.19 -0.04 3.22 2.78 1fkxA1 ARG 235 HD3 -0.19 -0.01 -0.17 -0.04 3.22 2.80 1fkxA1 VAL 236 H -0.07 0.61 0.19 -0.55 8.24 8.43 1fkxA1 VAL 236 HA 0.03 0.22 1.00 -0.75 4.13 4.62 1fkxA1 VAL 236 HB -0.10 0.07 0.02 -0.04 2.12 2.07 1fkxA1 VAL 236 HG13 0.13 -0.06 -0.26 -0.04 0.97 0.75 1fkxA1 VAL 236 HG23 -0.04 0.01 -0.26 -0.04 0.95 0.62 1fkxA1 GLY 237 H 0.02 0.62 0.15 -0.55 8.43 8.68 1fkxA1 GLY 237 HA2 -0.10 0.10 0.68 -0.51 4.01 4.17 1fkxA1 GLY 237 HA3 -0.17 -0.05 0.28 -0.51 4.01 3.56 1fkxA1 HIS 238 H -0.28 0.70 0.19 -0.55 8.41 8.46 1fkxA1 HIS 238 HA -0.55 0.03 0.31 -0.75 4.63 3.68 1fkxA1 HIS 238 HB2 -0.25 0.15 0.40 -0.04 3.26 3.53 1fkxA1 HIS 238 HB3 -1.09 -0.07 0.00 -0.04 3.20 2.00 1fkxA1 HIS 238 HD2 0.18 -0.06 -0.13 -0.04 6.97 6.92 1fkxA1 HIS 238 HE1 0.11 0.01 -0.09 -0.04 7.75 7.74 1fkxA1 GLY 239 H -0.01 0.50 0.08 -0.55 8.43 8.45 1fkxA1 GLY 239 HA2 0.14 0.01 0.23 -0.51 4.01 3.88 1fkxA1 GLY 239 HA3 0.30 0.11 0.21 -0.51 4.01 4.13 1fkxA1 TYR 240 H -0.43 0.07 -0.45 -0.55 8.29 6.93 1fkxA1 TYR 240 HA -0.09 0.04 0.07 -0.75 4.56 3.83 1fkxA1 TYR 240 HB2 -0.32 0.23 0.05 -0.04 3.06 2.98 1fkxA1 TYR 240 HB3 -0.29 -0.07 0.06 -0.04 2.98 2.63 1fkxA1 TYR 240 HD2 -0.03 0.14 -0.05 -0.04 7.15 7.17 1fkxA1 TYR 240 HE2 -0.01 -0.02 -0.01 -0.04 6.85 6.76 1fkxA1 HIS 241 H 0.10 0.21 -0.29 -0.55 8.41 7.89 1fkxA1 HIS 241 HA 0.02 0.17 0.62 -0.75 4.63 4.69 1fkxA1 HIS 241 HB2 0.05 -0.07 -0.10 -0.04 3.26 3.10 1fkxA1 HIS 241 HB3 0.03 -0.12 0.05 -0.04 3.20 3.12 1fkxA1 HIS 241 HD2 0.05 -0.16 -0.59 -0.04 6.97 6.23 1fkxA1 HIS 241 HE1 0.01 0.03 0.00 -0.04 7.75 7.74 1fkxA1 THR 242 H 0.12 0.64 -0.24 -0.55 8.28 8.26 1fkxA1 THR 242 HA 0.15 -0.05 0.32 -0.75 4.39 4.04 1fkxA1 THR 242 HB 0.19 0.09 0.02 -0.04 4.32 4.58 1fkxA1 THR 242 HG23 0.33 -0.01 -0.09 -0.04 1.22 1.41 1fkxA1 ILE 243 H -0.09 0.26 -0.38 -0.55 8.25 7.48 1fkxA1 ILE 243 HA -0.33 0.04 0.08 -0.75 4.18 3.22 1fkxA1 ILE 243 HB -0.36 0.01 0.05 -0.04 1.89 1.55 1fkxA1 ILE 243 HG12 -0.16 0.07 0.03 -0.04 1.49 1.38 1fkxA1 ILE 243 HG13 -0.13 0.01 -0.23 -0.04 1.21 0.82 1fkxA1 ILE 243 HG23 -0.63 0.01 -0.00 -0.04 0.93 0.27 1fkxA1 ILE 243 HD13 -0.24 -0.01 -0.00 -0.04 0.88 0.59 1fkxA1 GLU 244 H 0.02 0.45 -0.55 -0.55 8.60 7.98 1fkxA1 GLU 244 HA 0.00 0.07 0.41 -0.75 4.29 4.03 1fkxA1 GLU 244 HB2 0.07 0.08 0.08 -0.04 2.09 2.27 1fkxA1 GLU 244 HB3 0.04 -0.05 0.13 -0.04 1.99 2.06 1fkxA1 GLU 244 HG2 0.04 0.00 0.03 -0.04 2.34 2.38 1fkxA1 GLU 244 HG3 0.07 -0.01 0.06 -0.04 2.34 2.41 1fkxA1 ASP 245 H 0.06 0.66 -0.38 -0.55 8.40 8.20 1fkxA1 ASP 245 HA 0.05 0.16 0.87 -0.75 4.63 4.96 1fkxA1 ASP 245 HB2 0.06 -0.01 0.01 -0.04 2.71 2.74 1fkxA1 ASP 245 HB3 0.10 0.01 0.26 -0.04 2.70 3.03 1fkxA1 GLU 246 H 0.06 0.27 -0.06 -0.55 8.60 8.33 1fkxA1 GLU 246 HA 0.19 0.09 0.34 -0.75 4.29 4.14 1fkxA1 GLU 246 HB2 0.06 -0.03 0.08 -0.04 2.09 2.17 1fkxA1 GLU 246 HB3 0.10 0.04 0.03 -0.04 1.99 2.12 1fkxA1 GLU 246 HG2 0.04 0.05 0.05 -0.04 2.34 2.44 1fkxA1 GLU 246 HG3 0.05 0.02 0.04 -0.04 2.34 2.40 1fkxA1 ALA 247 H 0.07 0.04 -0.33 -0.55 8.40 7.64 1fkxA1 ALA 247 HA 0.06 0.13 0.37 -0.75 4.34 4.14 1fkxA1 ALA 247 HB3 0.05 0.00 0.03 -0.04 1.41 1.45 1fkxA1 LEU 248 H 0.09 0.04 -0.11 -0.55 8.37 7.85 1fkxA1 LEU 248 HA 0.08 0.06 0.32 -0.75 4.35 4.05 1fkxA1 LEU 248 HB2 0.08 -0.06 0.09 -0.04 1.64 1.72 1fkxA1 LEU 248 HB3 0.13 0.12 0.20 -0.04 1.64 2.05 1fkxA1 LEU 248 HG 0.16 0.05 -0.30 -0.04 1.64 1.50 1fkxA1 LEU 248 HD13 0.07 0.00 -0.07 -0.04 0.93 0.89 1fkxA1 LEU 248 HD23 0.12 -0.02 -0.02 -0.04 0.89 0.94 1fkxA1 TYR 249 H 0.24 0.67 -0.06 -0.55 8.29 8.59 1fkxA1 TYR 249 HA 0.15 -0.02 0.20 -0.75 4.56 4.14 1fkxA1 TYR 249 HB2 0.09 0.04 -0.29 -0.04 3.06 2.86 1fkxA1 TYR 249 HB3 0.07 0.02 0.01 -0.04 2.98 3.04 1fkxA1 TYR 249 HD2 0.08 -0.01 -0.10 -0.04 7.15 7.08 1fkxA1 TYR 249 HE2 0.07 0.02 -0.11 -0.04 6.85 6.79 1fkxA1 ASN 250 H 0.13 0.58 -0.16 -0.55 8.53 8.53 1fkxA1 ASN 250 HA -0.26 -0.01 0.28 -0.75 4.76 4.02 1fkxA1 ASN 250 HB2 0.04 0.21 0.20 -0.04 2.88 3.29 1fkxA1 ASN 250 HB3 -0.01 -0.03 0.03 -0.04 2.79 2.74 1fkxA1 ASN 250 HD21 0.02 0.00 -0.01 -0.04 7.03 7.00 1fkxA1 ASN 250 HD22 -0.05 0.01 0.03 -0.04 7.74 7.70 1fkxA1 ARG 251 H 0.03 0.56 -0.22 -0.55 8.46 8.28 1fkxA1 ARG 251 HA -0.00 0.00 0.39 -0.75 4.34 3.98 1fkxA1 ARG 251 HB2 0.02 -0.05 0.09 -0.04 1.90 1.92 1fkxA1 ARG 251 HB3 0.04 0.10 0.21 -0.04 1.80 2.11 1fkxA1 ARG 251 HG2 0.02 0.03 -0.37 -0.04 1.67 1.30 1fkxA1 ARG 251 HG3 0.01 -0.02 -0.02 -0.04 1.67 1.61 1fkxA1 ARG 251 HD2 0.02 -0.04 -0.04 -0.04 3.22 3.12 1fkxA1 ARG 251 HD3 0.04 -0.05 -0.03 -0.04 3.22 3.13 1fkxA1 LEU 252 H 0.04 0.69 0.00 -0.55 8.37 8.56 1fkxA1 LEU 252 HA -0.00 0.02 0.36 -0.75 4.35 3.98 1fkxA1 LEU 252 HB2 0.17 0.11 0.09 -0.04 1.64 1.97 1fkxA1 LEU 252 HB3 0.14 -0.01 -0.10 -0.04 1.64 1.63 1fkxA1 LEU 252 HG -0.03 0.04 -0.04 -0.04 1.64 1.56 1fkxA1 LEU 252 HD13 0.06 -0.01 -0.09 -0.04 0.93 0.85 1fkxA1 LEU 252 HD23 0.15 -0.03 -0.14 -0.04 0.89 0.83 1fkxA1 LEU 253 H -0.12 0.61 -0.19 -0.55 8.37 8.12 1fkxA1 LEU 253 HA -0.03 -0.00 0.38 -0.75 4.35 3.94 1fkxA1 LEU 253 HB2 -0.50 0.02 -0.02 -0.04 1.64 1.10 1fkxA1 LEU 253 HB3 -0.18 0.13 0.10 -0.04 1.64 1.65 1fkxA1 LEU 253 HG -0.09 0.09 -0.08 -0.04 1.64 1.52 1fkxA1 LEU 253 HD13 -0.12 -0.02 -0.09 -0.04 0.93 0.66 1fkxA1 LEU 253 HD23 -0.35 -0.03 -0.08 -0.04 0.89 0.38 1fkxA1 LYS 254 H -0.05 0.51 -0.13 -0.55 8.42 8.20 1fkxA1 LYS 254 HA -0.02 0.05 0.48 -0.75 4.32 4.07 1fkxA1 LYS 254 HB2 -0.01 -0.08 0.10 -0.04 1.87 1.84 1fkxA1 LYS 254 HB3 -0.02 0.13 0.20 -0.04 1.79 2.05 1fkxA1 LYS 254 HG2 -0.00 0.00 -0.19 -0.04 1.46 1.23 1fkxA1 LYS 254 HG3 -0.00 -0.10 -0.01 -0.04 1.46 1.31 1fkxA1 LYS 254 HD2 -0.00 -0.12 0.04 -0.04 1.69 1.57 1fkxA1 LYS 254 HD3 -0.00 0.33 -0.01 -0.04 1.68 1.95 1fkxA1 LYS 254 HE2 0.00 0.01 -0.12 -0.04 2.99 2.84 1fkxA1 LYS 254 HE3 0.00 -0.07 -0.04 -0.04 2.99 2.84 1fkxA1 GLU 255 H -0.02 0.30 -0.31 -0.55 8.60 8.03 1fkxA1 GLU 255 HA -0.01 0.09 0.65 -0.75 4.29 4.27 1fkxA1 GLU 255 HB2 -0.02 -0.00 0.11 -0.04 2.09 2.14 1fkxA1 GLU 255 HB3 -0.01 -0.01 0.09 -0.04 1.99 2.01 1fkxA1 GLU 255 HG2 -0.00 -0.03 -0.00 -0.04 2.34 2.27 1fkxA1 GLU 255 HG3 -0.00 0.08 -0.02 -0.04 2.34 2.36 1fkxA1 ASN 256 H -0.02 0.30 -0.50 -0.55 8.53 7.77 1fkxA1 ASN 256 HA -0.00 0.04 0.30 -0.75 4.76 4.34 1fkxA1 ASN 256 HB2 -0.00 -0.01 -0.35 -0.04 2.88 2.47 1fkxA1 ASN 256 HB3 -0.00 0.08 0.22 -0.04 2.79 3.04 1fkxA1 ASN 256 HD21 0.01 -0.06 0.01 -0.04 7.03 6.96 1fkxA1 ASN 256 HD22 0.01 0.01 0.04 -0.04 7.74 7.75 1fkxA1 MET 257 H -0.07 0.37 -0.10 -0.55 8.47 8.12 1fkxA1 MET 257 HA -0.13 0.12 0.38 -0.75 4.52 4.13 1fkxA1 MET 257 HB2 -0.17 0.00 0.03 -0.04 2.15 1.98 1fkxA1 MET 257 HB3 -0.39 -0.09 -0.04 -0.04 2.03 1.46 1fkxA1 MET 257 HG2 -0.43 -0.15 -0.17 -0.04 2.63 1.83 1fkxA1 MET 257 HG3 -0.90 0.03 -0.41 -0.04 2.56 1.24 1fkxA1 MET 257 HE3 -0.06 0.02 -0.10 -0.04 2.10 1.92 1fkxA1 HIS 258 H -0.08 0.25 0.24 -0.55 8.41 8.28 1fkxA1 HIS 258 HA -0.10 0.27 0.58 -0.75 4.63 4.63 1fkxA1 HIS 258 HB2 -0.10 0.14 0.05 -0.04 3.26 3.31 1fkxA1 HIS 258 HB3 -0.13 -0.07 0.11 -0.04 3.20 3.07 1fkxA1 HIS 258 HD2 -0.06 -0.15 -0.40 -0.04 6.97 6.31 1fkxA1 HIS 258 HE1 -0.02 0.11 -0.61 -0.04 7.75 7.19 1fkxA1 PHE 259 H -0.28 0.60 0.32 -0.55 8.34 8.43 1fkxA1 PHE 259 HA -0.13 0.16 0.89 -0.75 4.62 4.78 1fkxA1 PHE 259 HB2 -0.43 -0.03 0.12 -0.04 3.15 2.77 1fkxA1 PHE 259 HB3 -0.17 0.05 -0.09 -0.04 3.06 2.80 1fkxA1 PHE 259 HD2 -0.25 0.09 -0.10 -0.04 7.28 6.98 1fkxA1 PHE 259 HE2 -0.06 -0.04 -0.12 -0.04 7.38 7.12 1fkxA1 PHE 259 HZ 0.05 -0.04 -0.15 -0.04 7.32 7.13 1fkxA1 GLU 260 H 0.01 0.76 0.22 -0.55 8.60 9.05 1fkxA1 GLU 260 HA 0.05 0.08 0.65 -0.75 4.29 4.32 1fkxA1 GLU 260 HB2 -0.03 -0.22 0.22 -0.04 2.09 2.02 1fkxA1 GLU 260 HB3 0.09 -0.03 -0.09 -0.04 1.99 1.91 1fkxA1 GLU 260 HG2 0.22 0.06 -0.22 -0.04 2.34 2.36 1fkxA1 GLU 260 HG3 0.16 0.08 -0.24 -0.04 2.34 2.30 1fkxA1 VAL 261 H 0.11 0.44 0.25 -0.55 8.24 8.49 1fkxA1 VAL 261 HA 0.25 0.02 0.62 -0.75 4.13 4.27 1fkxA1 VAL 261 HB 0.14 0.30 0.23 -0.04 2.12 2.74 1fkxA1 VAL 261 HG13 -0.02 -0.04 -0.09 -0.04 0.97 0.77 1fkxA1 VAL 261 HG23 0.27 0.04 -0.09 -0.04 0.95 1.13 1fkxA1 CYS 262 H 0.37 0.16 -0.02 -0.55 8.50 8.46 1fkxA1 CYS 262 HA 0.09 0.42 0.74 -0.75 4.58 5.08 1fkxA1 CYS 262 HB2 0.28 -0.13 0.13 -0.04 2.97 3.21 1fkxA1 CYS 262 HB3 0.20 0.11 -0.13 -0.04 2.97 3.11 1fkxA1 PRO 263 HA -0.29 0.03 0.43 -0.51 4.44 4.10 1fkxA1 PRO 263 HB2 -0.14 -0.02 0.14 -0.04 2.28 2.23 1fkxA1 PRO 263 HB3 -0.45 0.09 0.03 -0.04 2.02 1.65 1fkxA1 PRO 263 HG2 -0.32 0.16 0.04 -0.04 2.03 1.87 1fkxA1 PRO 263 HG3 -0.42 0.01 0.02 -0.04 2.03 1.61 1fkxA1 PRO 263 HD2 -0.05 0.15 0.16 -0.04 3.68 3.89 1fkxA1 PRO 263 HD3 -0.07 0.15 -0.10 -0.04 3.65 3.59 1fkxA1 TRP 264 H 0.21 0.18 -0.03 -0.55 7.97 7.78 1fkxA1 TRP 264 HA -0.00 0.12 0.32 -0.75 4.62 4.31 1fkxA1 TRP 264 HB2 -0.02 -0.00 0.03 -0.04 3.23 3.20 1fkxA1 TRP 264 HB3 -0.01 -0.04 0.04 -0.04 3.23 3.18 1fkxA1 TRP 264 HD1 0.17 -0.09 -0.08 -0.04 7.22 7.18 1fkxA1 TRP 264 HE1 0.18 0.56 0.03 -0.04 10.20 10.93 1fkxA1 TRP 264 HE3 0.02 -0.09 0.02 -0.04 7.59 7.50 1fkxA1 TRP 264 HZ2 0.14 0.15 0.01 -0.04 7.44 7.70 1fkxA1 TRP 264 HZ3 -0.30 -0.01 -0.00 -0.04 7.13 6.77 1fkxA1 TRP 264 HH2 0.10 0.05 0.01 -0.04 7.19 7.31 1fkxA1 SER 265 H 0.04 0.07 -0.40 -0.55 8.46 7.63 1fkxA1 SER 265 HA -1.39 0.07 0.25 -0.75 4.49 2.66 1fkxA1 SER 265 HB2 0.09 0.04 0.01 -0.04 3.95 4.06 1fkxA1 SER 265 HB3 0.10 0.15 0.07 -0.04 3.93 4.21 1fkxA1 SER 266 H -0.02 0.51 -0.07 -0.55 8.46 8.33 1fkxA1 SER 266 HA -0.04 -0.07 0.31 -0.75 4.49 3.93 1fkxA1 SER 266 HB2 -0.13 -0.03 -0.07 -0.04 3.95 3.67 1fkxA1 SER 266 HB3 -0.26 -0.06 0.06 -0.04 3.93 3.63 1fkxA1 TYR 267 H 0.11 0.47 -0.20 -0.55 8.29 8.12 1fkxA1 TYR 267 HA 0.13 0.15 0.53 -0.75 4.56 4.62 1fkxA1 TYR 267 HB2 0.61 -0.06 0.08 -0.04 3.06 3.65 1fkxA1 TYR 267 HB3 -0.05 0.15 0.18 -0.04 2.98 3.21 1fkxA1 TYR 267 HD2 -0.67 0.02 0.00 -0.04 7.15 6.47 1fkxA1 TYR 267 HE2 -0.10 0.04 0.02 -0.04 6.85 6.77 1fkxA1 LEU 268 H -0.58 0.49 -0.04 -0.55 8.37 7.70 1fkxA1 LEU 268 HA -0.71 0.12 0.47 -0.75 4.35 3.48 1fkxA1 LEU 268 HB2 -1.14 0.08 0.04 -0.04 1.64 0.57 1fkxA1 LEU 268 HB3 -0.54 -0.05 -0.08 -0.04 1.64 0.92 1fkxA1 LEU 268 HG -0.20 0.01 -0.20 -0.04 1.64 1.21 1fkxA1 LEU 268 HD13 -0.56 0.03 -0.26 -0.04 0.93 0.10 1fkxA1 LEU 268 HD23 -0.73 0.01 -0.04 -0.04 0.89 0.09 1fkxA1 THR 269 H -0.32 0.41 -0.20 -0.55 8.28 7.63 1fkxA1 THR 269 HA -0.08 0.15 0.64 -0.75 4.39 4.34 1fkxA1 THR 269 HB -0.09 -0.13 -0.08 -0.04 4.32 3.98 1fkxA1 THR 269 HG23 -0.34 0.05 -0.08 -0.04 1.22 0.81 1fkxA1 GLY 270 H -0.26 0.34 -0.52 -0.55 8.43 7.44 1fkxA1 GLY 270 HA2 -0.19 0.14 0.24 -0.51 4.01 3.69 1fkxA1 GLY 270 HA3 -0.11 0.12 0.35 -0.51 4.01 3.86 1fkxA1 ALA 271 H -0.08 0.10 -0.34 -0.55 8.40 7.54 1fkxA1 ALA 271 HA 0.07 0.05 0.46 -0.75 4.34 4.16 1fkxA1 ALA 271 HB3 0.05 -0.00 0.08 -0.04 1.41 1.50 1fkxA1 TRP 272 H 0.04 0.58 -0.10 -0.55 7.97 7.94 1fkxA1 TRP 272 HA -0.26 0.14 0.80 -0.75 4.62 4.54 1fkxA1 TRP 272 HB2 -0.63 -0.09 -0.12 -0.04 3.23 2.35 1fkxA1 TRP 272 HB3 -0.25 -0.03 -0.30 -0.04 3.23 2.61 1fkxA1 TRP 272 HD1 -0.48 -0.03 -0.08 -0.04 7.22 6.60 1fkxA1 TRP 272 HE1 -0.21 0.34 -0.47 -0.04 10.20 9.83 1fkxA1 TRP 272 HE3 0.09 -0.06 -0.09 -0.04 7.59 7.49 1fkxA1 TRP 272 HZ2 -0.03 0.06 -0.02 -0.04 7.44 7.41 1fkxA1 TRP 272 HZ3 0.00 0.01 -0.03 -0.04 7.13 7.07 1fkxA1 TRP 272 HH2 -0.02 0.02 -0.01 -0.04 7.19 7.14 1fkxA1 ASP 273 H -0.31 0.15 0.01 -0.55 8.40 7.71 1fkxA1 ASP 273 HA -0.39 0.19 0.59 -0.75 4.63 4.26 1fkxA1 ASP 273 HB2 -0.18 0.08 0.06 -0.04 2.71 2.63 1fkxA1 ASP 273 HB3 -0.25 -0.02 0.13 -0.04 2.70 2.53 1fkxA1 PRO 274 HA -1.74 0.06 0.31 -0.51 4.44 2.56 1fkxA1 PRO 274 HB2 -0.24 0.01 0.03 -0.04 2.28 2.03 1fkxA1 PRO 274 HB3 -0.29 0.02 0.12 -0.04 2.02 1.83 1fkxA1 PRO 274 HG2 -0.00 0.05 0.13 -0.04 2.03 2.17 1fkxA1 PRO 274 HG3 -0.12 0.06 0.15 -0.04 2.03 2.07 1fkxA1 PRO 274 HD2 -0.30 0.05 0.22 -0.04 3.68 3.61 1fkxA1 PRO 274 HD3 -0.40 0.35 0.44 -0.04 3.65 4.00 1fkxA1 LYS 275 H -0.35 -0.02 -0.74 -0.55 8.42 6.76 1fkxA1 LYS 275 HA -0.12 0.14 0.57 -0.75 4.32 4.16 1fkxA1 LYS 275 HB2 -0.14 -0.02 -0.02 -0.04 1.87 1.65 1fkxA1 LYS 275 HB3 -0.09 0.00 0.12 -0.04 1.79 1.78 1fkxA1 LYS 275 HG2 -0.09 0.03 -0.03 -0.04 1.46 1.33 1fkxA1 LYS 275 HG3 -0.16 -0.08 -0.12 -0.04 1.46 1.06 1fkxA1 LYS 275 HD2 -0.09 0.02 -0.01 -0.04 1.69 1.57 1fkxA1 LYS 275 HD3 -0.12 -0.01 -0.01 -0.04 1.68 1.49 1fkxA1 LYS 275 HE2 -0.07 -0.00 -0.00 -0.04 2.99 2.87 1fkxA1 LYS 275 HE3 -0.06 0.01 0.00 -0.04 2.99 2.90 1fkxA1 THR 276 H -0.28 0.68 -0.17 -0.55 8.28 7.96 1fkxA1 THR 276 HA -0.01 0.14 0.85 -0.75 4.39 4.61 1fkxA1 THR 276 HB 0.00 -0.01 0.06 -0.04 4.32 4.33 1fkxA1 THR 276 HG23 -0.06 -0.02 -0.15 -0.04 1.22 0.94 1fkxA1 THR 277 H 0.06 0.10 0.09 -0.55 8.28 7.97 1fkxA1 THR 277 HA 0.18 0.06 0.41 -0.75 4.39 4.28 1fkxA1 THR 277 HB 0.03 0.03 0.10 -0.04 4.32 4.44 1fkxA1 THR 277 HG23 -0.03 -0.01 -0.10 -0.04 1.22 1.04 1fkxA1 HIS 278 H 0.05 0.12 0.17 -0.55 8.41 8.21 1fkxA1 HIS 278 HA -0.50 0.15 0.51 -0.75 4.63 4.05 1fkxA1 HIS 278 HB2 -1.06 0.15 0.13 -0.04 3.26 2.44 1fkxA1 HIS 278 HB3 -0.58 -0.11 0.09 -0.04 3.20 2.55 1fkxA1 HIS 278 HD2 -2.20 0.10 -0.04 -0.04 6.97 4.79 1fkxA1 HIS 278 HE1 -1.20 0.01 -0.04 -0.04 7.75 6.48 1fkxA1 ALA 279 H -0.45 0.23 0.18 -0.55 8.40 7.81 1fkxA1 ALA 279 HA -0.43 0.09 0.34 -0.75 4.34 3.58 1fkxA1 ALA 279 HB3 -0.51 0.04 0.13 -0.04 1.41 1.03 1fkxA1 VAL 280 H -0.12 0.03 -0.51 -0.55 8.24 7.08 1fkxA1 VAL 280 HA -0.54 0.10 0.33 -0.75 4.13 3.26 1fkxA1 VAL 280 HB -0.72 -0.07 0.01 -0.04 2.12 1.29 1fkxA1 VAL 280 HG13 -0.55 0.01 -0.17 -0.04 0.97 0.22 1fkxA1 VAL 280 HG23 -0.34 0.02 -0.03 -0.04 0.95 0.55 1fkxA1 VAL 281 H -0.22 0.47 -0.21 -0.55 8.24 7.73 1fkxA1 VAL 281 HA 0.06 0.12 0.36 -0.75 4.13 3.92 1fkxA1 VAL 281 HB -0.08 0.09 0.06 -0.04 2.12 2.15 1fkxA1 VAL 281 HG13 -0.02 0.02 -0.06 -0.04 0.97 0.87 1fkxA1 VAL 281 HG23 -0.02 -0.01 0.09 -0.04 0.95 0.97 1fkxA1 ARG 282 H -0.25 0.20 -0.31 -0.55 8.46 7.55 1fkxA1 ARG 282 HA -0.05 0.07 0.42 -0.75 4.34 4.03 1fkxA1 ARG 282 HB2 -0.18 -0.02 0.04 -0.04 1.90 1.70 1fkxA1 ARG 282 HB3 -0.38 0.13 0.17 -0.04 1.80 1.68 1fkxA1 ARG 282 HG2 -0.31 -0.03 -0.06 -0.04 1.67 1.23 1fkxA1 ARG 282 HG3 0.11 0.01 -0.25 -0.04 1.67 1.50 1fkxA1 ARG 282 HD2 -0.00 0.01 -0.01 -0.04 3.22 3.17 1fkxA1 ARG 282 HD3 -0.10 -0.02 -0.03 -0.04 3.22 3.04 1fkxA1 PHE 283 H -0.38 0.54 -0.02 -0.55 8.34 7.93 1fkxA1 PHE 283 HA 0.05 -0.00 0.20 -0.75 4.62 4.12 1fkxA1 PHE 283 HB2 -0.50 0.07 0.07 -0.04 3.15 2.75 1fkxA1 PHE 283 HB3 -0.25 0.03 -0.14 -0.04 3.06 2.66 1fkxA1 PHE 283 HD2 -0.24 -0.04 -0.10 -0.04 7.28 6.86 1fkxA1 PHE 283 HE2 -0.26 -0.03 -0.14 -0.04 7.38 6.91 1fkxA1 PHE 283 HZ -0.49 0.03 -0.22 -0.04 7.32 6.60 1fkxA1 LYS 284 H 0.02 0.58 -0.32 -0.55 8.42 8.15 1fkxA1 LYS 284 HA 0.27 0.03 0.45 -0.75 4.32 4.31 1fkxA1 LYS 284 HB2 -0.12 -0.04 0.08 -0.04 1.87 1.75 1fkxA1 LYS 284 HB3 -0.12 0.10 0.15 -0.04 1.79 1.88 1fkxA1 LYS 284 HG2 -0.23 0.03 -0.32 -0.04 1.46 0.90 1fkxA1 LYS 284 HG3 -0.47 -0.09 0.01 -0.04 1.46 0.87 1fkxA1 LYS 284 HD2 -0.60 -0.05 -0.02 -0.04 1.69 0.98 1fkxA1 LYS 284 HD3 -1.84 -0.04 -0.06 -0.04 1.68 -0.30 1fkxA1 LYS 284 HE2 -0.18 -0.01 0.04 -0.04 2.99 2.80 1fkxA1 LYS 284 HE3 -0.18 0.02 -0.01 -0.04 2.99 2.78 1fkxA1 ASN 285 H -0.01 0.53 -0.04 -0.55 8.53 8.46 1fkxA1 ASN 285 HA -0.03 0.02 0.45 -0.75 4.76 4.45 1fkxA1 ASN 285 HB2 0.00 0.06 0.21 -0.04 2.88 3.11 1fkxA1 ASN 285 HB3 0.00 -0.08 0.03 -0.04 2.79 2.71 1fkxA1 ASN 285 HD21 -0.03 -0.06 -0.00 -0.04 7.03 6.90 1fkxA1 ASN 285 HD22 -0.02 -0.08 -0.04 -0.04 7.74 7.56 1fkxA1 ASP 286 H 0.11 0.55 -0.20 -0.55 8.40 8.32 1fkxA1 ASP 286 HA 0.07 0.09 0.64 -0.75 4.63 4.67 1fkxA1 ASP 286 HB2 0.23 -0.00 -0.08 -0.04 2.71 2.81 1fkxA1 ASP 286 HB3 0.11 -0.01 -0.00 -0.04 2.70 2.76 1fkxA1 LYS 287 H 0.09 0.29 -0.53 -0.55 8.42 7.71 1fkxA1 LYS 287 HA 0.08 0.06 0.34 -0.75 4.32 4.04 1fkxA1 LYS 287 HB2 0.04 0.18 0.19 -0.04 1.87 2.23 1fkxA1 LYS 287 HB3 0.03 -0.08 0.17 -0.04 1.79 1.87 1fkxA1 LYS 287 HG2 0.02 0.07 -0.34 -0.04 1.46 1.18 1fkxA1 LYS 287 HG3 0.01 -0.06 -0.11 -0.04 1.46 1.26 1fkxA1 LYS 287 HD2 -0.00 -0.09 -0.00 -0.04 1.69 1.55 1fkxA1 LYS 287 HD3 0.00 -0.00 0.04 -0.04 1.68 1.68 1fkxA1 LYS 287 HE2 -0.02 0.06 0.01 -0.04 2.99 3.00 1fkxA1 LYS 287 HE3 -0.03 -0.13 0.00 -0.04 2.99 2.79 1fkxA1 ALA 288 H 0.23 0.68 0.08 -0.55 8.40 8.84 1fkxA1 ALA 288 HA 0.11 0.12 0.42 -0.75 4.34 4.24 1fkxA1 ALA 288 HB3 0.18 -0.05 -0.03 -0.04 1.41 1.48 1fkxA1 ASN 289 H 0.12 0.22 0.10 -0.55 8.53 8.42 1fkxA1 ASN 289 HA 0.05 0.08 0.61 -0.75 4.76 4.75 1fkxA1 ASN 289 HB2 0.05 0.02 0.00 -0.04 2.88 2.92 1fkxA1 ASN 289 HB3 0.04 0.22 -0.13 -0.04 2.79 2.88 1fkxA1 ASN 289 HD21 0.09 -0.02 -0.06 -0.04 7.03 7.00 1fkxA1 ASN 289 HD22 0.05 0.40 -0.10 -0.04 7.74 8.05 1fkxA1 TYR 290 H -0.14 0.34 0.22 -0.55 8.29 8.16 1fkxA1 TYR 290 HA -0.65 0.06 0.64 -0.75 4.56 3.86 1fkxA1 TYR 290 HB2 -0.05 0.03 0.23 -0.04 3.06 3.23 1fkxA1 TYR 290 HB3 -0.12 0.03 -0.34 -0.04 2.98 2.51 1fkxA1 TYR 290 HD2 0.07 0.10 -0.36 -0.04 7.15 6.92 1fkxA1 TYR 290 HE2 0.15 0.01 -0.25 -0.04 6.85 6.72 1fkxA1 SER 291 H 0.09 0.29 0.39 -0.55 8.46 8.69 1fkxA1 SER 291 HA 0.06 0.23 0.67 -0.75 4.49 4.70 1fkxA1 SER 291 HB2 0.16 0.01 0.09 -0.04 3.95 4.16 1fkxA1 SER 291 HB3 0.27 0.14 -0.01 -0.04 3.93 4.30 1fkxA1 LEU 292 H 0.09 0.31 0.15 -0.55 8.37 8.38 1fkxA1 LEU 292 HA 0.03 0.11 0.87 -0.75 4.35 4.61 1fkxA1 LEU 292 HB2 -0.13 0.03 0.10 -0.04 1.64 1.59 1fkxA1 LEU 292 HB3 -0.34 0.01 0.04 -0.04 1.64 1.31 1fkxA1 LEU 292 HG -0.37 -0.04 -0.07 -0.04 1.64 1.11 1fkxA1 LEU 292 HD13 -0.01 -0.00 -0.09 -0.04 0.93 0.79 1fkxA1 LEU 292 HD23 -0.39 0.01 -0.08 -0.04 0.89 0.39 1fkxA1 ASN 293 H 0.06 0.71 0.34 -0.55 8.53 9.09 1fkxA1 ASN 293 HA 0.13 0.19 1.02 -0.75 4.76 5.34 1fkxA1 ASN 293 HB2 0.10 0.08 -0.09 -0.04 2.88 2.92 1fkxA1 ASN 293 HB3 0.20 -0.02 0.15 -0.04 2.79 3.08 1fkxA1 ASN 293 HD21 0.15 0.01 -0.19 -0.04 7.03 6.96 1fkxA1 ASN 293 HD22 0.05 0.14 -0.31 -0.04 7.74 7.57 1fkxA1 THR 294 H 0.20 0.14 0.15 -0.55 8.28 8.21 1fkxA1 THR 294 HA 0.24 0.11 0.52 -0.75 4.39 4.51 1fkxA1 THR 294 HB 0.17 0.02 0.03 -0.04 4.32 4.50 1fkxA1 THR 294 HG23 0.24 -0.00 -0.19 -0.04 1.22 1.23 1fkxA1 ASP 295 H 0.34 0.49 0.20 -0.55 8.40 8.89 1fkxA1 ASP 295 HA 0.57 0.04 0.31 -0.75 4.63 4.80 1fkxA1 ASP 295 HB2 0.42 -0.01 -0.24 -0.04 2.71 2.84 1fkxA1 ASP 295 HB3 0.64 0.05 0.20 -0.04 2.70 3.55 1fkxA1 ALA 296 H 0.51 0.46 0.05 -0.55 8.40 8.87 1fkxA1 ALA 296 HA 0.30 0.18 0.62 -0.75 4.34 4.69 1fkxA1 ALA 296 HB3 0.19 -0.00 0.02 -0.04 1.41 1.58 1fkxA1 PRO 297 HA 0.27 -0.05 0.24 -0.51 4.44 4.38 1fkxA1 PRO 297 HB2 0.11 0.06 0.02 -0.04 2.28 2.42 1fkxA1 PRO 297 HB3 0.14 0.24 0.02 -0.04 2.02 2.38 1fkxA1 PRO 297 HG2 0.17 0.08 -0.04 -0.04 2.03 2.20 1fkxA1 PRO 297 HG3 0.21 -0.08 -0.11 -0.04 2.03 2.00 1fkxA1 PRO 297 HD2 0.21 0.31 -0.04 -0.04 3.68 4.13 1fkxA1 PRO 297 HD3 0.29 0.01 -0.33 -0.04 3.65 3.59 1fkxA1 LEU 298 H 0.05 0.49 -0.02 -0.55 8.37 8.34 1fkxA1 LEU 298 HA -0.00 0.07 0.38 -0.75 4.35 4.05 1fkxA1 LEU 298 HB2 -0.07 -0.02 -0.01 -0.04 1.64 1.50 1fkxA1 LEU 298 HB3 -0.11 0.00 -0.12 -0.04 1.64 1.38 1fkxA1 LEU 298 HG -0.20 0.05 -0.29 -0.04 1.64 1.16 1fkxA1 LEU 298 HD13 -0.12 0.06 -0.01 -0.04 0.93 0.81 1fkxA1 LEU 298 HD23 -0.57 -0.02 -0.15 -0.04 0.89 0.11 1fkxA1 ILE 299 H -0.14 0.20 -0.16 -0.55 8.25 7.59 1fkxA1 ILE 299 HA -0.06 0.18 0.29 -0.75 4.18 3.83 1fkxA1 ILE 299 HB -0.42 -0.01 0.06 -0.04 1.89 1.48 1fkxA1 ILE 299 HG12 -0.20 0.10 -0.12 -0.04 1.49 1.22 1fkxA1 ILE 299 HG13 -0.29 -0.10 -0.02 -0.04 1.21 0.76 1fkxA1 ILE 299 HG23 -0.03 0.05 -0.00 -0.04 0.93 0.91 1fkxA1 ILE 299 HD13 -1.07 -0.00 -0.06 -0.04 0.88 -0.29 1fkxA1 PHE 300 H -0.03 0.29 -0.16 -0.55 8.34 7.87 1fkxA1 PHE 300 HA 0.12 0.24 0.90 -0.75 4.62 5.13 1fkxA1 PHE 300 HB2 0.33 -0.08 -0.04 -0.04 3.15 3.31 1fkxA1 PHE 300 HB3 0.09 -0.00 0.06 -0.04 3.06 3.16 1fkxA1 PHE 300 HD2 0.10 0.10 -0.12 -0.04 7.28 7.32 1fkxA1 PHE 300 HE2 0.02 -0.04 -0.07 -0.04 7.38 7.25 1fkxA1 PHE 300 HZ -0.78 -0.07 -0.07 -0.04 7.32 6.35 1fkxA1 LYS 301 H 0.18 0.28 -0.37 -0.55 8.42 7.94 1fkxA1 LYS 301 HA 0.13 0.04 0.32 -0.75 4.32 4.07 1fkxA1 LYS 301 HB2 0.27 0.15 -0.17 -0.04 1.87 2.07 1fkxA1 LYS 301 HB3 0.15 -0.08 0.21 -0.04 1.79 2.02 1fkxA1 LYS 301 HG2 0.09 0.03 0.10 -0.04 1.46 1.64 1fkxA1 LYS 301 HG3 0.14 -0.04 -0.05 -0.04 1.46 1.47 1fkxA1 LYS 301 HD2 0.09 -0.09 -0.01 -0.04 1.69 1.63 1fkxA1 LYS 301 HD3 0.06 0.10 -0.04 -0.04 1.68 1.76 1fkxA1 LYS 301 HE2 0.12 0.03 -0.20 -0.04 2.99 2.90 1fkxA1 LYS 301 HE3 0.15 0.01 -0.08 -0.04 2.99 3.02 1fkxA1 SER 302 H 0.30 0.19 -0.23 -0.55 8.46 8.18 1fkxA1 SER 302 HA 0.11 0.22 0.89 -0.75 4.49 4.95 1fkxA1 SER 302 HB2 0.15 -0.14 0.09 -0.04 3.95 4.01 1fkxA1 SER 302 HB3 0.63 0.19 -0.12 -0.04 3.93 4.59 1fkxA1 THR 303 H 0.03 0.18 0.24 -0.55 8.28 8.18 1fkxA1 THR 303 HA 0.06 0.19 0.68 -0.75 4.39 4.56 1fkxA1 THR 303 HB 0.01 0.11 -0.21 -0.04 4.32 4.19 1fkxA1 THR 303 HG23 -0.02 -0.10 -0.01 -0.04 1.22 1.05 1fkxA1 LEU 304 H 0.03 0.28 0.12 -0.55 8.37 8.26 1fkxA1 LEU 304 HA 0.12 0.00 0.44 -0.75 4.35 4.16 1fkxA1 LEU 304 HB2 0.05 -0.01 0.11 -0.04 1.64 1.76 1fkxA1 LEU 304 HB3 0.02 0.13 0.08 -0.04 1.64 1.83 1fkxA1 LEU 304 HG 0.16 0.08 -0.10 -0.04 1.64 1.74 1fkxA1 LEU 304 HD13 0.21 -0.02 0.02 -0.04 0.93 1.09 1fkxA1 LEU 304 HD23 0.06 0.04 -0.08 -0.04 0.89 0.87 1fkxA1 ASP 305 H 0.01 0.12 -0.22 -0.55 8.40 7.76 1fkxA1 ASP 305 HA 0.05 0.13 0.40 -0.75 4.63 4.45 1fkxA1 ASP 305 HB2 -0.04 0.12 0.08 -0.04 2.71 2.83 1fkxA1 ASP 305 HB3 -0.03 -0.02 0.00 -0.04 2.70 2.61 1fkxA1 THR 306 H -0.03 0.10 -0.29 -0.55 8.28 7.52 1fkxA1 THR 306 HA -0.19 0.09 0.34 -0.75 4.39 3.88 1fkxA1 THR 306 HB -0.09 0.15 0.20 -0.04 4.32 4.54 1fkxA1 THR 306 HG23 -0.83 0.02 -0.08 -0.04 1.22 0.29 1fkxA1 ASP 307 H -0.01 0.30 -0.23 -0.55 8.40 7.92 1fkxA1 ASP 307 HA -0.11 -0.05 0.44 -0.75 4.63 4.16 1fkxA1 ASP 307 HB2 -0.05 0.21 0.04 -0.04 2.71 2.87 1fkxA1 ASP 307 HB3 -0.13 -0.06 0.03 -0.04 2.70 2.50 1fkxA1 TYR 308 H 0.08 0.37 -0.14 -0.55 8.29 8.05 1fkxA1 TYR 308 HA -0.20 0.02 0.42 -0.75 4.56 4.04 1fkxA1 TYR 308 HB2 -0.17 0.06 0.16 -0.04 3.06 3.06 1fkxA1 TYR 308 HB3 -0.33 -0.02 -0.06 -0.04 2.98 2.52 1fkxA1 TYR 308 HD2 -1.26 0.11 -0.04 -0.04 7.15 5.92 1fkxA1 TYR 308 HE2 -0.46 -0.01 0.01 -0.04 6.85 6.34 1fkxA1 GLN 309 H 0.01 0.83 -0.03 -0.55 8.47 8.73 1fkxA1 GLN 309 HA 0.05 -0.01 0.28 -0.75 4.36 3.93 1fkxA1 GLN 309 HB2 -0.09 0.13 0.12 -0.04 2.15 2.27 1fkxA1 GLN 309 HB3 -0.07 -0.03 0.01 -0.04 2.02 1.89 1fkxA1 GLN 309 HG2 -0.00 0.01 -0.04 -0.04 2.40 2.33 1fkxA1 GLN 309 HG3 -0.04 -0.02 -0.06 -0.04 2.39 2.22 1fkxA1 GLN 309 HE21 0.01 0.02 0.01 -0.04 6.97 6.96 1fkxA1 GLN 309 HE22 -0.01 0.07 0.03 -0.04 7.69 7.74 1fkxA1 MET 310 H -0.13 0.33 -0.45 -0.55 8.47 7.68 1fkxA1 MET 310 HA -0.12 0.02 0.45 -0.75 4.52 4.11 1fkxA1 MET 310 HB2 -0.22 0.09 0.10 -0.04 2.15 2.09 1fkxA1 MET 310 HB3 -0.18 0.04 0.17 -0.04 2.03 2.02 1fkxA1 MET 310 HG2 -0.16 0.00 -0.22 -0.04 2.63 2.21 1fkxA1 MET 310 HG3 -0.08 0.02 -0.00 -0.04 2.56 2.45 1fkxA1 MET 310 HE3 -0.03 0.00 -0.12 -0.04 2.10 1.91 1fkxA1 THR 311 H -0.22 0.53 0.03 -0.55 8.28 8.06 1fkxA1 THR 311 HA -0.40 -0.01 0.34 -0.75 4.39 3.58 1fkxA1 THR 311 HB -1.66 -0.05 0.00 -0.04 4.32 2.56 1fkxA1 THR 311 HG23 -0.66 -0.01 0.02 -0.04 1.22 0.53 1fkxA1 LYS 312 H 0.05 0.43 -0.34 -0.55 8.42 8.01 1fkxA1 LYS 312 HA 0.11 0.02 0.55 -0.75 4.32 4.24 1fkxA1 LYS 312 HB2 0.40 -0.02 -0.01 -0.04 1.87 2.21 1fkxA1 LYS 312 HB3 0.12 0.02 0.12 -0.04 1.79 2.01 1fkxA1 LYS 312 HG2 0.07 0.01 -0.22 -0.04 1.46 1.28 1fkxA1 LYS 312 HG3 0.08 0.08 0.01 -0.04 1.46 1.59 1fkxA1 LYS 312 HD2 0.29 -0.03 -0.04 -0.04 1.69 1.87 1fkxA1 LYS 312 HD3 0.12 -0.03 -0.02 -0.04 1.68 1.71 1fkxA1 LYS 312 HE2 0.06 -0.00 -0.02 -0.04 2.99 2.99 1fkxA1 LYS 312 HE3 0.09 -0.02 0.00 -0.04 2.99 3.03 1fkxA1 LYS 313 H 0.01 0.50 0.06 -0.55 8.42 8.44 1fkxA1 LYS 313 HA 0.01 -0.02 0.42 -0.75 4.32 3.97 1fkxA1 LYS 313 HB2 -0.03 0.24 0.29 -0.04 1.87 2.33 1fkxA1 LYS 313 HB3 -0.02 -0.06 0.07 -0.04 1.79 1.74 1fkxA1 LYS 313 HG2 -0.02 -0.04 0.05 -0.04 1.46 1.40 1fkxA1 LYS 313 HG3 -0.01 -0.03 0.06 -0.04 1.46 1.44 1fkxA1 LYS 313 HD2 0.00 -0.04 0.03 -0.04 1.69 1.64 1fkxA1 LYS 313 HD3 0.01 -0.01 0.05 -0.04 1.68 1.69 1fkxA1 LYS 313 HE2 -0.02 -0.04 0.03 -0.04 2.99 2.92 1fkxA1 LYS 313 HE3 -0.00 -0.04 0.04 -0.04 2.99 2.94 1fkxA1 ASP 314 H -0.04 0.39 0.10 -0.55 8.40 8.30 1fkxA1 ASP 314 HA 0.01 0.10 0.72 -0.75 4.63 4.70 1fkxA1 ASP 314 HB2 -0.03 -0.02 -0.00 -0.04 2.71 2.61 1fkxA1 ASP 314 HB3 0.03 -0.04 0.13 -0.04 2.70 2.77 1fkxA1 MET 315 H 0.01 0.09 0.11 -0.55 8.47 8.13 1fkxA1 MET 315 HA 0.04 -0.07 0.38 -0.75 4.52 4.11 1fkxA1 MET 315 HB2 -0.13 0.41 -0.02 -0.04 2.15 2.37 1fkxA1 MET 315 HB3 0.13 -0.08 0.05 -0.04 2.03 2.09 1fkxA1 MET 315 HG2 -0.11 -0.09 0.02 -0.04 2.63 2.40 1fkxA1 MET 315 HG3 -0.12 -0.05 -0.23 -0.04 2.56 2.12 1fkxA1 MET 315 HE3 -0.41 0.00 -0.16 -0.04 2.10 1.49 1fkxA1 GLY 316 H 0.05 0.29 -1.13 -0.55 8.43 7.10 1fkxA1 GLY 316 HA2 0.04 0.22 0.30 -0.51 4.01 4.06 1fkxA1 GLY 316 HA3 0.03 -0.11 0.29 -0.51 4.01 3.70 1fkxA1 PHE 317 H 0.27 0.64 0.15 -0.55 8.34 8.85 1fkxA1 PHE 317 HA -0.18 0.05 0.64 -0.75 4.62 4.37 1fkxA1 PHE 317 HB2 -0.09 0.03 -0.32 -0.04 3.15 2.73 1fkxA1 PHE 317 HB3 -0.49 -0.08 -0.04 -0.04 3.06 2.41 1fkxA1 PHE 317 HD2 0.01 0.04 -0.27 -0.04 7.28 7.02 1fkxA1 PHE 317 HE2 0.08 -0.02 -0.11 -0.04 7.38 7.29 1fkxA1 PHE 317 HZ -0.12 0.03 -0.17 -0.04 7.32 7.01 1fkxA1 THR 318 H -0.43 0.07 0.22 -0.55 8.28 7.60 1fkxA1 THR 318 HA -0.29 0.31 0.89 -0.75 4.39 4.54 1fkxA1 THR 318 HB -0.16 -0.18 0.14 -0.04 4.32 4.09 1fkxA1 THR 318 HG23 -0.11 0.08 -0.09 -0.04 1.22 1.05 1fkxA1 GLU 319 H -0.12 0.24 0.18 -0.55 8.60 8.36 1fkxA1 GLU 319 HA 0.04 0.13 0.42 -0.75 4.29 4.13 1fkxA1 GLU 319 HB2 0.14 0.08 0.15 -0.04 2.09 2.43 1fkxA1 GLU 319 HB3 0.04 -0.00 0.10 -0.04 1.99 2.09 1fkxA1 GLU 319 HG2 0.21 -0.03 -0.01 -0.04 2.34 2.47 1fkxA1 GLU 319 HG3 0.64 0.04 0.08 -0.04 2.34 3.06 1fkxA1 GLU 320 H -0.11 0.09 -0.15 -0.55 8.60 7.88 1fkxA1 GLU 320 HA -0.05 0.14 0.47 -0.75 4.29 4.10 1fkxA1 GLU 320 HB2 -0.06 -0.00 0.11 -0.04 2.09 2.10 1fkxA1 GLU 320 HB3 -0.09 0.01 0.05 -0.04 1.99 1.91 1fkxA1 GLU 320 HG2 -0.04 0.03 0.01 -0.04 2.34 2.30 1fkxA1 GLU 320 HG3 -0.04 0.03 -0.01 -0.04 2.34 2.27 1fkxA1 GLU 321 H -0.21 0.05 -0.25 -0.55 8.60 7.65 1fkxA1 GLU 321 HA -0.11 0.13 0.50 -0.75 4.29 4.06 1fkxA1 GLU 321 HB2 -0.27 0.03 0.13 -0.04 2.09 1.94 1fkxA1 GLU 321 HB3 -0.33 -0.03 0.23 -0.04 1.99 1.81 1fkxA1 GLU 321 HG2 -0.73 0.03 0.03 -0.04 2.34 1.63 1fkxA1 GLU 321 HG3 -0.04 -0.02 -0.11 -0.04 2.34 2.13 1fkxA1 PHE 322 H -0.23 0.53 0.01 -0.55 8.34 8.10 1fkxA1 PHE 322 HA -0.17 -0.02 0.31 -0.75 4.62 3.99 1fkxA1 PHE 322 HB2 -0.66 0.03 0.18 -0.04 3.15 2.66 1fkxA1 PHE 322 HB3 -1.79 0.04 -0.01 -0.04 3.06 1.26 1fkxA1 PHE 322 HD2 0.07 -0.02 -0.07 -0.04 7.28 7.22 1fkxA1 PHE 322 HE2 0.08 0.05 -0.16 -0.04 7.38 7.31 1fkxA1 PHE 322 HZ 0.11 0.09 -0.14 -0.04 7.32 7.34 1fkxA1 LYS 323 H -0.15 0.55 -0.24 -0.55 8.42 8.03 1fkxA1 LYS 323 HA -0.12 0.06 0.48 -0.75 4.32 3.98 1fkxA1 LYS 323 HB2 -0.09 0.07 0.22 -0.04 1.87 2.02 1fkxA1 LYS 323 HB3 -0.07 -0.03 0.03 -0.04 1.79 1.68 1fkxA1 LYS 323 HG2 -1.04 -0.00 0.06 -0.04 1.46 0.44 1fkxA1 LYS 323 HG3 -0.05 -0.02 0.07 -0.04 1.46 1.42 1fkxA1 LYS 323 HD2 -0.02 -0.06 -0.10 -0.04 1.69 1.47 1fkxA1 LYS 323 HD3 -0.07 -0.03 0.03 -0.04 1.68 1.56 1fkxA1 LYS 323 HE2 -0.13 0.08 0.13 -0.04 2.99 3.03 1fkxA1 LYS 323 HE3 -0.14 -0.02 0.04 -0.04 2.99 2.83 1fkxA1 ARG 324 H -0.05 0.39 -0.21 -0.55 8.46 8.04 1fkxA1 ARG 324 HA -0.00 0.00 0.36 -0.75 4.34 3.95 1fkxA1 ARG 324 HB2 -0.05 0.14 0.23 -0.04 1.90 2.18 1fkxA1 ARG 324 HB3 -0.07 0.03 0.21 -0.04 1.80 1.93 1fkxA1 ARG 324 HG2 -0.03 -0.02 -0.05 -0.04 1.67 1.52 1fkxA1 ARG 324 HG3 -0.01 -0.04 0.06 -0.04 1.67 1.64 1fkxA1 ARG 324 HD2 -0.02 -0.02 0.01 -0.04 3.22 3.15 1fkxA1 ARG 324 HD3 -0.05 -0.04 0.03 -0.04 3.22 3.12 1fkxA1 LEU 325 H -0.06 0.67 0.04 -0.55 8.37 8.48 1fkxA1 LEU 325 HA -0.18 0.08 0.54 -0.75 4.35 4.04 1fkxA1 LEU 325 HB2 -0.44 0.10 0.06 -0.04 1.64 1.31 1fkxA1 LEU 325 HB3 -0.36 0.02 0.08 -0.04 1.64 1.35 1fkxA1 LEU 325 HG -0.02 -0.17 -0.12 -0.04 1.64 1.29 1fkxA1 LEU 325 HD13 0.23 0.03 -0.15 -0.04 0.93 1.00 1fkxA1 LEU 325 HD23 0.06 0.08 0.03 -0.04 0.89 1.01 1fkxA1 ASN 326 H 0.05 0.50 -0.21 -0.55 8.53 8.33 1fkxA1 ASN 326 HA 0.10 -0.03 0.56 -0.75 4.76 4.64 1fkxA1 ASN 326 HB2 0.27 0.21 0.21 -0.04 2.88 3.52 1fkxA1 ASN 326 HB3 0.24 -0.04 0.03 -0.04 2.79 2.99 1fkxA1 ASN 326 HD21 0.22 -0.10 0.11 -0.04 7.03 7.21 1fkxA1 ASN 326 HD22 -0.01 0.44 0.14 -0.04 7.74 8.27 1fkxA1 ILE 327 H 0.06 0.46 -0.25 -0.55 8.25 7.98 1fkxA1 ILE 327 HA -0.01 0.01 0.57 -0.75 4.18 3.99 1fkxA1 ILE 327 HB 0.01 0.20 0.24 -0.04 1.89 2.30 1fkxA1 ILE 327 HG12 -0.27 -0.06 0.02 -0.04 1.49 1.14 1fkxA1 ILE 327 HG13 -0.02 -0.00 -0.02 -0.04 1.21 1.12 1fkxA1 ILE 327 HG23 0.07 -0.02 -0.06 -0.04 0.93 0.87 1fkxA1 ILE 327 HD13 -0.21 -0.01 -0.08 -0.04 0.88 0.55 1fkxA1 ASN 328 H 0.00 0.55 0.04 -0.55 8.53 8.57 1fkxA1 ASN 328 HA 0.01 0.02 0.38 -0.75 4.76 4.41 1fkxA1 ASN 328 HB2 -0.02 0.16 0.23 -0.04 2.88 3.20 1fkxA1 ASN 328 HB3 0.06 -0.07 0.04 -0.04 2.79 2.78 1fkxA1 ASN 328 HD21 -0.03 0.01 -0.06 -0.04 7.03 6.91 1fkxA1 ASN 328 HD22 -0.11 -0.04 0.06 -0.04 7.74 7.61 1fkxA1 ALA 329 H 0.03 0.52 -0.23 -0.55 8.40 8.19 1fkxA1 ALA 329 HA -0.08 0.01 0.37 -0.75 4.34 3.88 1fkxA1 ALA 329 HB3 0.08 -0.01 0.07 -0.04 1.41 1.51 1fkxA1 ALA 330 H -0.01 0.45 -0.28 -0.55 8.40 8.01 1fkxA1 ALA 330 HA -0.06 -0.05 0.34 -0.75 4.34 3.82 1fkxA1 ALA 330 HB3 -0.04 0.03 0.08 -0.04 1.41 1.44 1fkxA1 LYS 331 H -0.04 0.52 -0.11 -0.55 8.42 8.25 1fkxA1 LYS 331 HA -0.05 -0.02 0.40 -0.75 4.32 3.91 1fkxA1 LYS 331 HB2 -0.03 0.10 0.09 -0.04 1.87 1.99 1fkxA1 LYS 331 HB3 -0.02 -0.03 0.02 -0.04 1.79 1.71 1fkxA1 LYS 331 HG2 0.01 -0.08 0.02 -0.04 1.46 1.37 1fkxA1 LYS 331 HG3 0.01 0.27 -0.01 -0.04 1.46 1.70 1fkxA1 LYS 331 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 1fkxA1 LYS 331 HD3 0.05 -0.06 -0.04 -0.04 1.68 1.58 1fkxA1 LYS 331 HE2 0.03 -0.04 -0.14 -0.04 2.99 2.80 1fkxA1 LYS 331 HE3 0.01 0.06 -0.02 -0.04 2.99 3.01 1fkxA1 SER 332 H -0.16 0.42 -0.36 -0.55 8.46 7.81 1fkxA1 SER 332 HA -0.20 0.13 0.62 -0.75 4.49 4.29 1fkxA1 SER 332 HB2 -0.76 -0.03 -0.02 -0.04 3.95 3.10 1fkxA1 SER 332 HB3 -0.52 -0.10 0.08 -0.04 3.93 3.35 1fkxA1 SER 333 H -0.19 0.27 -0.54 -0.55 8.46 7.45 1fkxA1 SER 333 HA -0.28 -0.04 0.38 -0.75 4.49 3.79 1fkxA1 SER 333 HB2 -0.01 -0.16 0.02 -0.04 3.95 3.77 1fkxA1 SER 333 HB3 -0.10 0.07 0.07 -0.04 3.93 3.93 1fkxA1 PHE 334 H 0.00 0.05 0.01 -0.55 8.34 7.85 1fkxA1 PHE 334 HA -0.41 0.24 0.60 -0.75 4.62 4.30 1fkxA1 PHE 334 HB2 0.01 -0.11 0.03 -0.04 3.15 3.04 1fkxA1 PHE 334 HB3 0.01 0.10 0.16 -0.04 3.06 3.28 1fkxA1 PHE 334 HD2 -0.41 0.02 -0.13 -0.04 7.28 6.72 1fkxA1 PHE 334 HE2 -0.07 -0.04 -0.16 -0.04 7.38 7.06 1fkxA1 PHE 334 HZ -0.01 0.06 -0.13 -0.04 7.32 7.21 1fkxA1 LEU 335 H -0.03 0.17 -0.71 -0.55 8.37 7.25 1fkxA1 LEU 335 HA 0.08 0.11 0.47 -0.75 4.35 4.25 1fkxA1 LEU 335 HB2 -0.19 -0.03 -0.05 -0.04 1.64 1.33 1fkxA1 LEU 335 HB3 -0.09 0.04 -0.14 -0.04 1.64 1.40 1fkxA1 LEU 335 HG -0.11 -0.07 -0.14 -0.04 1.64 1.27 1fkxA1 LEU 335 HD13 0.03 -0.00 -0.07 -0.04 0.93 0.85 1fkxA1 LEU 335 HD23 -0.68 -0.00 -0.12 -0.04 0.89 0.05 1fkxA1 PRO 336 HA 0.07 0.16 0.53 -0.51 4.44 4.70 1fkxA1 PRO 336 HB2 0.02 -0.19 0.05 -0.04 2.28 2.12 1fkxA1 PRO 336 HB3 0.04 0.06 0.14 -0.04 2.02 2.21 1fkxA1 PRO 336 HG2 0.05 0.04 0.11 -0.04 2.03 2.19 1fkxA1 PRO 336 HG3 0.07 0.16 0.11 -0.04 2.03 2.32 1fkxA1 PRO 336 HD2 0.04 0.01 0.20 -0.04 3.68 3.89 1fkxA1 PRO 336 HD3 0.09 0.26 0.24 -0.04 3.65 4.20 1fkxA1 GLU 337 H 0.03 0.19 0.16 -0.55 8.60 8.44 1fkxA1 GLU 337 HA 0.00 0.17 0.35 -0.75 4.29 4.06 1fkxA1 GLU 337 HB2 0.02 0.01 0.20 -0.04 2.09 2.27 1fkxA1 GLU 337 HB3 0.00 -0.01 0.03 -0.04 1.99 1.97 1fkxA1 GLU 337 HG2 0.02 0.09 0.08 -0.04 2.34 2.49 1fkxA1 GLU 337 HG3 0.01 0.01 0.05 -0.04 2.34 2.37 1fkxA1 GLU 338 H 0.00 0.13 -0.08 -0.55 8.60 8.10 1fkxA1 GLU 338 HA -0.01 0.06 0.33 -0.75 4.29 3.92 1fkxA1 GLU 338 HB2 0.00 0.02 0.11 -0.04 2.09 2.17 1fkxA1 GLU 338 HB3 0.00 0.01 0.05 -0.04 1.99 2.02 1fkxA1 GLU 338 HG2 0.00 0.02 0.00 -0.04 2.34 2.32 1fkxA1 GLU 338 HG3 -0.00 0.02 -0.16 -0.04 2.34 2.16 1fkxA1 GLU 339 H -0.01 0.17 -0.38 -0.55 8.60 7.84 1fkxA1 GLU 339 HA -0.02 0.07 0.54 -0.75 4.29 4.12 1fkxA1 GLU 339 HB2 -0.02 0.11 0.06 -0.04 2.09 2.19 1fkxA1 GLU 339 HB3 -0.04 0.00 0.01 -0.04 1.99 1.93 1fkxA1 GLU 339 HG2 0.00 0.01 -0.02 -0.04 2.34 2.30 1fkxA1 GLU 339 HG3 0.01 -0.10 -0.01 -0.04 2.34 2.20 1fkxA1 LYS 340 H -0.04 0.61 -0.15 -0.55 8.42 8.28 1fkxA1 LYS 340 HA -0.13 0.02 0.45 -0.75 4.32 3.92 1fkxA1 LYS 340 HB2 -0.06 0.08 -0.10 -0.04 1.87 1.75 1fkxA1 LYS 340 HB3 -0.04 0.02 0.06 -0.04 1.79 1.79 1fkxA1 LYS 340 HG2 -0.05 -0.14 -0.22 -0.04 1.46 1.01 1fkxA1 LYS 340 HG3 -0.10 0.12 0.04 -0.04 1.46 1.47 1fkxA1 LYS 340 HD2 -0.03 -0.12 -0.02 -0.04 1.69 1.48 1fkxA1 LYS 340 HD3 -0.05 0.02 0.10 -0.04 1.68 1.71 1fkxA1 LYS 340 HE2 -0.09 -0.02 -0.04 -0.04 2.99 2.80 1fkxA1 LYS 340 HE3 -0.04 0.01 -0.09 -0.04 2.99 2.82 1fkxA1 LYS 341 H -0.03 0.66 -0.09 -0.55 8.42 8.41 1fkxA1 LYS 341 HA -0.02 0.03 0.39 -0.75 4.32 3.96 1fkxA1 LYS 341 HB2 -0.02 0.11 0.13 -0.04 1.87 2.05 1fkxA1 LYS 341 HB3 -0.02 -0.05 -0.05 -0.04 1.79 1.63 1fkxA1 LYS 341 HG2 -0.02 -0.01 0.01 -0.04 1.46 1.40 1fkxA1 LYS 341 HG3 -0.01 0.10 -0.05 -0.04 1.46 1.45 1fkxA1 LYS 341 HD2 -0.01 -0.00 -0.02 -0.04 1.69 1.61 1fkxA1 LYS 341 HD3 -0.02 -0.01 -0.02 -0.04 1.68 1.59 1fkxA1 LYS 341 HE2 -0.01 -0.05 -0.10 -0.04 2.99 2.79 1fkxA1 LYS 341 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.89 1fkxA1 GLU 342 H -0.03 0.45 -0.17 -0.55 8.60 8.32 1fkxA1 GLU 342 HA -0.01 -0.03 0.37 -0.75 4.29 3.86 1fkxA1 GLU 342 HB2 -0.03 0.17 0.18 -0.04 2.09 2.37 1fkxA1 GLU 342 HB3 -0.01 -0.04 0.04 -0.04 1.99 1.94 1fkxA1 GLU 342 HG2 -0.01 -0.07 0.06 -0.04 2.34 2.28 1fkxA1 GLU 342 HG3 -0.01 0.24 0.16 -0.04 2.34 2.69 1fkxA1 LEU 343 H -0.06 0.43 -0.40 -0.55 8.37 7.79 1fkxA1 LEU 343 HA -0.04 0.00 0.40 -0.75 4.35 3.96 1fkxA1 LEU 343 HB2 -0.14 0.13 0.17 -0.04 1.64 1.77 1fkxA1 LEU 343 HB3 -0.10 0.08 0.08 -0.04 1.64 1.66 1fkxA1 LEU 343 HG -0.14 -0.00 -0.01 -0.04 1.64 1.45 1fkxA1 LEU 343 HD13 -0.19 -0.01 -0.03 -0.04 0.93 0.66 1fkxA1 LEU 343 HD23 -0.02 -0.02 -0.06 -0.04 0.89 0.75 1fkxA1 LEU 344 H -0.03 0.61 -0.01 -0.55 8.37 8.40 1fkxA1 LEU 344 HA 0.04 -0.03 0.35 -0.75 4.35 3.96 1fkxA1 LEU 344 HB2 0.01 0.11 0.19 -0.04 1.64 1.91 1fkxA1 LEU 344 HB3 0.10 -0.07 0.02 -0.04 1.64 1.65 1fkxA1 LEU 344 HG -0.01 0.10 0.03 -0.04 1.64 1.72 1fkxA1 LEU 344 HD13 -0.00 -0.02 -0.10 -0.04 0.93 0.77 1fkxA1 LEU 344 HD23 0.08 -0.02 0.01 -0.04 0.89 0.92 1fkxA1 GLU 345 H 0.01 0.60 -0.27 -0.55 8.60 8.39 1fkxA1 GLU 345 HA 0.03 -0.03 0.36 -0.75 4.29 3.90 1fkxA1 GLU 345 HB2 -0.01 0.02 0.06 -0.04 2.09 2.13 1fkxA1 GLU 345 HB3 -0.00 0.18 0.16 -0.04 1.99 2.29 1fkxA1 GLU 345 HG2 0.00 -0.01 -0.16 -0.04 2.34 2.14 1fkxA1 GLU 345 HG3 -0.00 -0.06 0.00 -0.04 2.34 2.24 1fkxA1 ARG 346 H -0.01 0.52 -0.05 -0.55 8.46 8.37 1fkxA1 ARG 346 HA -0.01 -0.05 0.37 -0.75 4.34 3.89 1fkxA1 ARG 346 HB2 -0.02 0.19 0.24 -0.04 1.90 2.27 1fkxA1 ARG 346 HB3 -0.04 0.03 0.11 -0.04 1.80 1.86 1fkxA1 ARG 346 HG2 -0.01 -0.08 0.09 -0.04 1.67 1.63 1fkxA1 ARG 346 HG3 -0.01 0.01 0.05 -0.04 1.67 1.69 1fkxA1 ARG 346 HD2 -0.03 0.01 -0.07 -0.04 3.22 3.09 1fkxA1 ARG 346 HD3 -0.02 -0.05 -0.01 -0.04 3.22 3.10 1fkxA1 LEU 347 H -0.09 0.68 -0.08 -0.55 8.37 8.34 1fkxA1 LEU 347 HA -0.40 0.00 0.37 -0.75 4.35 3.57 1fkxA1 LEU 347 HB2 -0.24 0.06 0.09 -0.04 1.64 1.51 1fkxA1 LEU 347 HB3 -0.78 -0.03 -0.05 -0.04 1.64 0.75 1fkxA1 LEU 347 HG -0.12 0.11 -0.04 -0.04 1.64 1.55 1fkxA1 LEU 347 HD13 -0.08 -0.03 -0.14 -0.04 0.93 0.65 1fkxA1 LEU 347 HD23 -0.18 -0.01 -0.14 -0.04 0.89 0.52 1fkxA1 TYR 348 H 0.05 0.68 -0.06 -0.55 8.29 8.41 1fkxA1 TYR 348 HA -0.02 -0.04 0.31 -0.75 4.56 4.06 1fkxA1 TYR 348 HB2 -0.04 0.24 0.20 -0.04 3.06 3.42 1fkxA1 TYR 348 HB3 -0.00 -0.09 -0.01 -0.04 2.98 2.84 1fkxA1 TYR 348 HD2 0.00 0.11 0.04 -0.04 7.15 7.26 1fkxA1 TYR 348 HE2 0.02 -0.02 -0.01 -0.04 6.85 6.81 1fkxA1 ARG 349 H 0.04 0.59 -0.29 -0.55 8.46 8.25 1fkxA1 ARG 349 HA 0.06 -0.05 0.46 -0.75 4.34 4.06 1fkxA1 ARG 349 HB2 0.03 0.06 0.09 -0.04 1.90 2.04 1fkxA1 ARG 349 HB3 0.01 0.18 0.21 -0.04 1.80 2.16 1fkxA1 ARG 349 HG2 0.02 -0.05 -0.10 -0.04 1.67 1.50 1fkxA1 ARG 349 HG3 0.02 -0.06 0.03 -0.04 1.67 1.62 1fkxA1 ARG 349 HD2 0.01 0.04 0.00 -0.04 3.22 3.22 1fkxA1 ARG 349 HD3 0.01 -0.05 -0.01 -0.04 3.22 3.13 1fkxA1 GLU 350 H -0.03 0.66 0.08 -0.55 8.60 8.76 1fkxA1 GLU 350 HA 0.05 0.01 0.56 -0.75 4.29 4.15 1fkxA1 GLU 350 HB2 -0.04 0.14 0.15 -0.04 2.09 2.30 1fkxA1 GLU 350 HB3 0.07 -0.03 0.14 -0.04 1.99 2.13 1fkxA1 GLU 350 HG2 0.01 -0.02 0.08 -0.04 2.34 2.37 1fkxA1 GLU 350 HG3 0.01 -0.07 0.02 -0.04 2.34 2.27 1fkxA1 TYR 351 H 0.12 0.43 -0.51 -0.55 8.29 7.78 1fkxA1 TYR 351 HA 0.00 0.15 0.87 -0.75 4.56 4.83 1fkxA1 TYR 351 HB2 -0.08 0.12 0.02 -0.04 3.06 3.08 1fkxA1 TYR 351 HB3 -0.03 -0.11 0.07 -0.04 2.98 2.87 1fkxA1 TYR 351 HD2 -0.07 0.01 -0.32 -0.04 7.15 6.73 1fkxA1 TYR 351 HE2 0.02 0.07 -0.01 -0.04 6.85 6.88 1fkxA1 GLN 352 H 0.12 0.49 -0.33 -0.55 8.47 8.21 1fkxA1 GLN 352 HA 0.09 0.05 0.36 -0.75 4.36 4.11 1fkxA1 GLN 352 HB2 0.09 0.26 0.22 -0.04 2.15 2.68 1fkxA1 GLN 352 HB3 0.06 -0.04 0.13 -0.04 2.02 2.13 1fkxA1 GLN 352 HG2 0.07 -0.05 0.05 -0.04 2.40 2.43 1fkxA1 GLN 352 HG3 0.06 -0.08 0.06 -0.04 2.39 2.39 1fkxA1 GLN 352 HE21 0.21 -0.08 -0.04 -0.04 6.97 7.02 1fkxA1 GLN 352 HE22 0.17 0.28 0.03 -0.04 7.69 8.13