============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 55 rings ring int. center anis. iso. PHE 3 1.000 12.814 -8.245 47.659 -99.200 -91.000 HIS 6 0.900 6.904 -15.893 43.987 -99.200 -91.000 PHE 7 1.000 10.247 -11.278 37.649 -99.200 -91.000 PHE 12 1.000 -4.138 -15.700 35.076 -99.200 -91.000 PHE 34 1.000 -3.393 -13.346 51.669 -99.200 -91.000 TYR 35 0.840 -0.247 -5.499 54.009 -99.200 -91.000 HIS 46 0.900 9.722 7.512 38.191 -99.200 -91.000 TRP 49 1.040 6.803 13.191 39.964 -99.200 -91.000 TRP6 49 1.020 5.785 13.879 41.971 -99.200 -91.000 PHE 59 1.000 15.884 14.167 45.605 -99.200 -91.000 TYR 60 0.840 9.168 5.969 49.031 -99.200 -91.000 PHE 80 1.000 15.440 6.119 47.226 -99.200 -91.000 TYR 103 0.840 19.863 13.955 58.272 -99.200 -91.000 TYR 115 0.840 25.688 7.094 59.422 -99.200 -91.000 PHE 126 1.000 18.218 26.793 57.888 -99.200 -91.000 HIS 139 0.900 27.611 18.082 56.782 -99.200 -91.000 PHE 163 1.000 9.272 19.136 61.915 -99.200 -91.000 PHE 189 1.000 5.965 24.551 49.097 -99.200 -91.000 HIS 190 0.900 4.567 17.556 53.972 -99.200 -91.000 PHE 201 1.000 0.608 21.390 46.879 -99.200 -91.000 PHE 212 1.000 14.804 30.061 45.469 -99.200 -91.000 PHE 220 1.000 23.146 32.719 52.196 -99.200 -91.000 TYR 223 0.840 21.346 24.667 43.886 -99.200 -91.000 PHE 231 1.000 2.545 16.399 45.353 -99.200 -91.000 PHE 241 1.000 0.248 13.394 40.547 -99.200 -91.000 TYR 255 0.840 4.397 33.473 42.294 -99.200 -91.000 PHE 256 1.000 10.761 29.710 42.878 -99.200 -91.000 TYR 271 0.840 2.238 9.815 42.464 -99.200 -91.000 TYR 272 0.840 6.931 7.601 43.263 -99.200 -91.000 PHE 277 1.000 2.788 -2.802 50.229 -99.200 -91.000 PHE 298 1.000 -25.209 -11.041 61.986 -99.200 -91.000 TYR 300 0.840 -19.256 -10.123 60.675 -99.200 -91.000 TYR 301 0.840 -14.781 -9.906 68.205 -99.200 -91.000 TYR 307 0.840 -2.533 -1.755 70.532 -99.200 -91.000 PHE 310 1.000 -7.037 -2.739 59.291 -99.200 -91.000 TYR 315 0.840 0.522 6.453 65.782 -99.200 -91.000 HIS 317 0.900 -5.796 12.449 61.821 -99.200 -91.000 HIS 319 0.900 -11.713 8.949 57.339 -99.200 -91.000 TYR 334 0.840 -25.033 -6.061 51.338 -99.200 -91.000 TYR 335 0.840 -28.133 -9.634 58.285 -99.200 -91.000 TRP 340 1.040 -15.414 -5.144 67.382 -99.200 -91.000 TRP6 340 1.020 -15.345 -3.525 69.062 -99.200 -91.000 HIS 360 0.900 -21.633 -17.907 57.672 -99.200 -91.000 TRP 364 1.040 -9.607 -15.783 53.224 -99.200 -91.000 TRP6 364 1.020 -7.526 -15.435 54.288 -99.200 -91.000 PHE 367 1.000 -10.309 -3.837 55.741 -99.200 -91.000 TYR 373 0.840 2.737 8.035 55.807 -99.200 -91.000 PHE 381 1.000 -0.657 -4.055 73.226 -99.200 -91.000 PHE 384 1.000 -3.087 -11.376 68.686 -99.200 -91.000 TYR 390 0.840 2.639 -14.371 50.169 -99.200 -91.000 TYR 391 0.840 7.377 -6.948 48.547 -99.200 -91.000 TRP 398 1.040 12.713 -7.345 35.867 -99.200 -91.000 TRP6 398 1.020 14.032 -8.007 34.016 -99.200 -91.000 PHE 404 1.000 11.602 5.016 34.049 -99.200 -91.000 PHE 409 1.000 22.612 13.448 32.377 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d7kA1 GLU 7 HA -0.41 -0.06 0.13 -0.75 4.29 3.20 1d7kA1 GLU 7 HB2 -1.21 -0.23 0.08 -0.04 2.09 0.69 1d7kA1 GLU 7 HB3 -0.78 -0.04 0.03 -0.04 1.99 1.16 1d7kA1 GLU 7 HG2 -0.43 -0.02 0.03 -0.04 2.34 1.88 1d7kA1 GLU 7 HG3 -0.29 -0.02 -0.01 -0.04 2.34 1.98 1d7kA1 GLU 8 H -0.70 -0.16 0.13 -0.55 8.60 7.32 1d7kA1 GLU 8 HA -0.16 0.17 0.08 -0.75 4.29 3.62 1d7kA1 GLU 8 HB2 -0.03 -0.10 0.14 -0.04 2.09 2.05 1d7kA1 GLU 8 HB3 -0.03 -0.04 0.05 -0.04 1.99 1.93 1d7kA1 GLU 8 HG2 -0.08 0.39 0.37 -0.04 2.34 2.98 1d7kA1 GLU 8 HG3 -0.03 -0.04 0.05 -0.04 2.34 2.28 1d7kA1 PHE 9 H -0.11 -0.05 0.16 -0.55 8.34 7.79 1d7kA1 PHE 9 HA -0.01 0.11 0.50 -0.75 4.62 4.47 1d7kA1 PHE 9 HB2 0.05 -0.04 0.11 -0.04 3.15 3.23 1d7kA1 PHE 9 HB3 -0.02 0.00 0.14 -0.04 3.06 3.14 1d7kA1 PHE 9 HD2 -0.10 0.03 -0.22 -0.04 7.28 6.95 1d7kA1 PHE 9 HE2 -0.16 0.08 -0.09 -0.04 7.38 7.17 1d7kA1 PHE 9 HZ -0.13 0.12 -0.02 -0.04 7.32 7.25 1d7kA1 ASP 10 H 0.29 0.11 0.18 -0.55 8.40 8.43 1d7kA1 ASP 10 HA -0.04 0.20 0.36 -0.75 4.63 4.40 1d7kA1 ASP 10 HB2 0.02 -0.01 0.23 -0.04 2.71 2.91 1d7kA1 ASP 10 HB3 0.06 -0.06 0.43 -0.04 2.70 3.09 1d7kA1 CYS 11 H -0.20 0.42 0.25 -0.55 8.50 8.43 1d7kA1 CYS 11 HA 0.09 0.35 1.34 -0.75 4.58 5.60 1d7kA1 CYS 11 HB2 0.28 -0.10 -0.13 -0.04 2.97 2.98 1d7kA1 CYS 11 HB3 -0.13 0.05 -0.02 -0.04 2.97 2.83 1d7kA1 HIS 12 H -0.00 0.59 0.31 -0.55 8.41 8.76 1d7kA1 HIS 12 HA -0.28 0.18 0.91 -0.75 4.63 4.68 1d7kA1 HIS 12 HB2 -0.01 -0.02 0.04 -0.04 3.26 3.23 1d7kA1 HIS 12 HB3 -0.05 0.11 -0.05 -0.04 3.20 3.16 1d7kA1 HIS 12 HD2 -0.09 0.00 -0.01 -0.04 6.97 6.83 1d7kA1 HIS 12 HE1 0.06 -0.01 -0.10 -0.04 7.75 7.66 1d7kA1 PHE 13 H -0.21 0.14 0.17 -0.55 8.34 7.88 1d7kA1 PHE 13 HA 0.04 0.16 0.96 -0.75 4.62 5.02 1d7kA1 PHE 13 HB2 -0.06 -0.01 0.15 -0.04 3.15 3.19 1d7kA1 PHE 13 HB3 -0.03 0.02 0.20 -0.04 3.06 3.21 1d7kA1 PHE 13 HD2 -0.09 0.05 0.01 -0.04 7.28 7.21 1d7kA1 PHE 13 HE2 -0.20 0.01 -0.06 -0.04 7.38 7.08 1d7kA1 PHE 13 HZ -0.49 0.05 -0.05 -0.04 7.32 6.79 1d7kA1 LEU 14 H 0.22 0.28 0.12 -0.55 8.37 8.44 1d7kA1 LEU 14 HA 0.10 0.07 0.62 -0.75 4.35 4.39 1d7kA1 LEU 14 HB2 0.13 -0.17 0.05 -0.04 1.64 1.61 1d7kA1 LEU 14 HB3 0.13 0.38 0.15 -0.04 1.64 2.26 1d7kA1 LEU 14 HG 0.14 -0.12 -0.15 -0.04 1.64 1.47 1d7kA1 LEU 14 HD13 0.10 0.01 0.09 -0.04 0.93 1.09 1d7kA1 LEU 14 HD23 0.10 0.01 -0.16 -0.04 0.89 0.80 1d7kA1 ASP 15 H 0.04 0.10 0.11 -0.55 8.40 8.09 1d7kA1 ASP 15 HA 0.03 0.15 0.78 -0.75 4.63 4.83 1d7kA1 ASP 15 HB2 -0.16 -0.02 -0.05 -0.04 2.71 2.44 1d7kA1 ASP 15 HB3 -0.06 -0.06 -0.00 -0.04 2.70 2.53 1d7kA1 GLU 16 H 0.05 0.12 0.06 -0.55 8.60 8.27 1d7kA1 GLU 16 HA 0.08 0.02 0.05 -0.75 4.29 3.69 1d7kA1 GLU 16 HB2 0.07 0.04 0.21 -0.04 2.09 2.37 1d7kA1 GLU 16 HB3 0.05 0.03 0.14 -0.04 1.99 2.16 1d7kA1 GLU 16 HG2 0.04 0.06 0.09 -0.04 2.34 2.49 1d7kA1 GLU 16 HG3 0.04 0.01 0.11 -0.04 2.34 2.47 1d7kA1 GLY 17 H 0.18 0.12 0.09 -0.55 8.43 8.28 1d7kA1 GLY 17 HA2 0.06 0.01 -0.19 -0.51 4.01 3.37 1d7kA1 GLY 17 HA3 0.06 0.02 0.34 -0.51 4.01 3.92 1d7kA1 PHE 18 H 0.29 1.57 1.32 -0.55 8.34 10.96 1d7kA1 PHE 18 HA 0.01 -0.04 0.76 -0.75 4.62 4.59 1d7kA1 PHE 18 HB2 0.01 0.35 0.11 -0.04 3.15 3.57 1d7kA1 PHE 18 HB3 0.00 -0.09 0.02 -0.04 3.06 2.96 1d7kA1 PHE 18 HD2 -0.00 -0.07 -0.18 -0.04 7.28 6.98 1d7kA1 PHE 18 HE2 -0.01 0.01 -0.07 -0.04 7.38 7.27 1d7kA1 PHE 18 HZ -0.01 0.03 -0.05 -0.04 7.32 7.25 1d7kA1 THR 19 H 0.02 0.13 0.24 -0.55 8.28 8.13 1d7kA1 THR 19 HA 0.06 0.21 0.70 -0.75 4.39 4.61 1d7kA1 THR 19 HB 0.01 -0.05 0.09 -0.04 4.32 4.33 1d7kA1 THR 19 HG23 -0.04 0.08 -0.10 -0.04 1.22 1.12 1d7kA1 ALA 20 H 0.04 0.20 0.17 -0.55 8.40 8.26 1d7kA1 ALA 20 HA 0.04 0.11 0.06 -0.75 4.34 3.80 1d7kA1 ALA 20 HB3 0.03 0.03 0.10 -0.04 1.41 1.52 1d7kA1 LYS 21 H 0.01 0.07 -0.03 -0.55 8.42 7.91 1d7kA1 LYS 21 HA -0.00 0.11 0.45 -0.75 4.32 4.12 1d7kA1 LYS 21 HB2 0.00 0.02 0.11 -0.04 1.87 1.96 1d7kA1 LYS 21 HB3 -0.01 -0.02 0.11 -0.04 1.79 1.83 1d7kA1 LYS 21 HG2 -0.02 0.04 -0.03 -0.04 1.46 1.41 1d7kA1 LYS 21 HG3 -0.02 -0.01 0.10 -0.04 1.46 1.49 1d7kA1 LYS 21 HD2 -0.00 -0.02 0.02 -0.04 1.69 1.65 1d7kA1 LYS 21 HD3 -0.01 0.00 0.02 -0.04 1.68 1.65 1d7kA1 LYS 21 HE2 -0.01 0.02 -0.00 -0.04 2.99 2.96 1d7kA1 LYS 21 HE3 -0.01 0.02 -0.00 -0.04 2.99 2.95 1d7kA1 ASP 22 H -0.00 0.03 -0.46 -0.55 8.40 7.41 1d7kA1 ASP 22 HA -0.02 0.08 0.14 -0.75 4.63 4.07 1d7kA1 ASP 22 HB2 0.05 -0.03 0.22 -0.04 2.71 2.91 1d7kA1 ASP 22 HB3 0.08 0.06 0.04 -0.04 2.70 2.84 1d7kA1 ILE 23 H 0.04 0.38 -0.10 -0.55 8.25 8.02 1d7kA1 ILE 23 HA 0.02 0.05 0.33 -0.75 4.18 3.82 1d7kA1 ILE 23 HB 0.02 0.04 0.06 -0.04 1.89 1.97 1d7kA1 ILE 23 HG12 0.09 0.01 -0.07 -0.04 1.49 1.47 1d7kA1 ILE 23 HG13 0.06 -0.07 -0.12 -0.04 1.21 1.04 1d7kA1 ILE 23 HG23 -0.06 0.01 -0.11 -0.04 0.93 0.73 1d7kA1 ILE 23 HD13 0.02 0.01 -0.06 -0.04 0.88 0.80 1d7kA1 LEU 24 H 0.00 0.38 -0.28 -0.55 8.37 7.93 1d7kA1 LEU 24 HA 0.04 0.02 0.33 -0.75 4.35 3.99 1d7kA1 LEU 24 HB2 0.01 -0.04 0.07 -0.04 1.64 1.64 1d7kA1 LEU 24 HB3 -0.01 0.20 0.20 -0.04 1.64 1.99 1d7kA1 LEU 24 HG -0.05 0.04 -0.23 -0.04 1.64 1.36 1d7kA1 LEU 24 HD13 -0.08 -0.01 -0.11 -0.04 0.93 0.69 1d7kA1 LEU 24 HD23 -0.03 -0.02 -0.06 -0.04 0.89 0.74 1d7kA1 ASP 25 H -0.03 0.40 -0.06 -0.55 8.40 8.17 1d7kA1 ASP 25 HA -0.06 0.02 0.36 -0.75 4.63 4.20 1d7kA1 ASP 25 HB2 -0.01 0.04 0.16 -0.04 2.71 2.86 1d7kA1 ASP 25 HB3 -0.02 0.01 0.00 -0.04 2.70 2.66 1d7kA1 GLN 26 H -0.02 0.45 -0.10 -0.55 8.47 8.26 1d7kA1 GLN 26 HA -0.04 0.03 0.30 -0.75 4.36 3.90 1d7kA1 GLN 26 HB2 -0.01 -0.06 0.06 -0.04 2.15 2.10 1d7kA1 GLN 26 HB3 -0.02 0.08 0.12 -0.04 2.02 2.15 1d7kA1 GLN 26 HG2 -0.13 0.06 -0.49 -0.04 2.40 1.80 1d7kA1 GLN 26 HG3 -0.08 -0.00 -0.15 -0.04 2.39 2.11 1d7kA1 GLN 26 HE21 -0.13 -0.06 -0.04 -0.04 6.97 6.70 1d7kA1 GLN 26 HE22 -0.17 0.03 -0.06 -0.04 7.69 7.45 1d7kA1 LYS 27 H -0.14 0.51 -0.41 -0.55 8.42 7.83 1d7kA1 LYS 27 HA -0.22 0.01 0.01 -0.75 4.32 3.36 1d7kA1 LYS 27 HB2 -0.28 0.11 0.07 -0.04 1.87 1.72 1d7kA1 LYS 27 HB3 -0.41 0.04 0.04 -0.04 1.79 1.43 1d7kA1 LYS 27 HG2 -0.64 -0.02 0.02 -0.04 1.46 0.79 1d7kA1 LYS 27 HG3 -0.44 -0.04 0.02 -0.04 1.46 0.96 1d7kA1 LYS 27 HD2 -0.89 0.00 -0.07 -0.04 1.69 0.69 1d7kA1 LYS 27 HD3 -1.24 -0.01 -0.04 -0.04 1.68 0.35 1d7kA1 LYS 27 HE2 -0.44 0.02 -0.06 -0.04 2.99 2.47 1d7kA1 LYS 27 HE3 -1.09 -0.04 -0.06 -0.04 2.99 1.76 1d7kA1 ILE 28 H -0.21 0.38 -0.13 -0.55 8.25 7.73 1d7kA1 ILE 28 HA -0.44 0.07 0.73 -0.75 4.18 3.78 1d7kA1 ILE 28 HB -1.11 -0.03 0.09 -0.04 1.89 0.80 1d7kA1 ILE 28 HG12 -0.19 -0.12 -0.06 -0.04 1.49 1.08 1d7kA1 ILE 28 HG13 -0.15 0.29 -0.18 -0.04 1.21 1.14 1d7kA1 ILE 28 HG23 -0.62 0.02 -0.04 -0.04 0.93 0.25 1d7kA1 ILE 28 HD13 -0.00 -0.02 -0.20 -0.04 0.88 0.61 1d7kA1 ASN 29 H -0.11 0.34 -0.63 -0.55 8.53 7.58 1d7kA1 ASN 29 HA 0.01 0.19 0.71 -0.75 4.76 4.91 1d7kA1 ASN 29 HB2 -0.04 0.12 0.06 -0.04 2.88 2.97 1d7kA1 ASN 29 HB3 -0.02 -0.11 0.20 -0.04 2.79 2.82 1d7kA1 ASN 29 HD21 0.00 -0.08 -0.04 -0.04 7.03 6.87 1d7kA1 ASN 29 HD22 -0.01 -0.06 -0.14 -0.04 7.74 7.49 1d7kA1 GLU 30 H -0.08 0.12 -0.39 -0.55 8.60 7.71 1d7kA1 GLU 30 HA -0.03 0.06 0.02 -0.75 4.29 3.59 1d7kA1 GLU 30 HB2 -0.09 -0.06 0.18 -0.04 2.09 2.08 1d7kA1 GLU 30 HB3 -0.06 -0.07 0.12 -0.04 1.99 1.94 1d7kA1 GLU 30 HG2 -0.11 0.24 -0.11 -0.04 2.34 2.32 1d7kA1 GLU 30 HG3 -0.13 -0.10 0.00 -0.04 2.34 2.07 1d7kA1 VAL 31 H -0.05 0.22 0.11 -0.55 8.24 7.97 1d7kA1 VAL 31 HA 0.06 0.04 0.56 -0.75 4.13 4.03 1d7kA1 VAL 31 HB 0.20 0.05 0.10 -0.04 2.12 2.43 1d7kA1 VAL 31 HG13 0.20 0.00 -0.03 -0.04 0.97 1.11 1d7kA1 VAL 31 HG23 -0.03 0.07 0.17 -0.04 0.95 1.11 1d7kA1 SER 32 H 0.06 -0.13 0.27 -0.55 8.46 8.12 1d7kA1 SER 32 HA 0.14 0.09 -0.06 -0.75 4.49 3.90 1d7kA1 SER 32 HB2 0.05 -0.01 0.02 -0.04 3.95 3.96 1d7kA1 SER 32 HB3 0.06 -0.10 0.08 -0.04 3.93 3.93 1d7kA1 SER 33 H 0.05 0.10 0.23 -0.55 8.46 8.29 1d7kA1 SER 33 HA 0.03 0.14 0.75 -0.75 4.49 4.66 1d7kA1 SER 33 HB2 0.02 0.06 -0.16 -0.04 3.95 3.84 1d7kA1 SER 33 HB3 0.02 0.04 -0.01 -0.04 3.93 3.94 1d7kA1 SER 34 H 0.02 0.09 0.10 -0.55 8.46 8.13 1d7kA1 SER 34 HA 0.02 -0.08 0.31 -0.75 4.49 4.00 1d7kA1 ASP 35 H 0.03 0.01 -0.08 -0.55 8.40 7.82 1d7kA1 ASP 35 HA 0.08 0.17 0.17 -0.75 4.63 4.30 1d7kA1 ASP 35 HB2 0.04 -0.02 0.02 -0.04 2.71 2.71 1d7kA1 ASP 35 HB3 0.04 0.10 -0.05 -0.04 2.70 2.75 1d7kA1 ASP 36 H 0.04 0.02 0.03 -0.55 8.40 7.95 1d7kA1 ASP 36 HA 0.05 -0.02 0.31 -0.75 4.63 4.22 1d7kA1 ASP 36 HB2 0.07 0.38 0.58 -0.04 2.71 3.70 1d7kA1 ASP 36 HB3 0.08 -0.06 0.32 -0.04 2.70 3.01 1d7kA1 LYS 37 H 0.02 0.07 -0.09 -0.55 8.42 7.87 1d7kA1 LYS 37 HA 0.24 0.20 0.00 -0.75 4.32 4.01 1d7kA1 LYS 37 HB2 -0.13 -0.08 0.13 -0.04 1.87 1.75 1d7kA1 LYS 37 HB3 -0.41 0.03 0.15 -0.04 1.79 1.52 1d7kA1 LYS 37 HG2 0.33 0.11 -0.06 -0.04 1.46 1.80 1d7kA1 LYS 37 HG3 0.09 -0.17 -0.09 -0.04 1.46 1.25 1d7kA1 LYS 37 HD2 -0.09 -0.11 0.03 -0.04 1.69 1.47 1d7kA1 LYS 37 HD3 -0.40 0.05 0.04 -0.04 1.68 1.33 1d7kA1 LYS 37 HE2 0.26 0.05 -0.09 -0.04 2.99 3.17 1d7kA1 LYS 37 HE3 0.06 -0.04 -0.09 -0.04 2.99 2.88 1d7kA1 ASP 38 H 0.20 0.53 0.24 -0.55 8.40 8.82 1d7kA1 ASP 38 HA 0.15 -0.04 0.46 -0.75 4.63 4.44 1d7kA1 ASP 38 HB2 0.21 0.03 0.08 -0.04 2.71 2.99 1d7kA1 ASP 38 HB3 0.20 0.05 -0.04 -0.04 2.70 2.87 1d7kA1 ALA 39 H 0.19 0.06 0.22 -0.55 8.40 8.32 1d7kA1 ALA 39 HA 0.39 0.17 0.42 -0.75 4.34 4.57 1d7kA1 ALA 39 HB3 0.10 -0.04 0.10 -0.04 1.41 1.53 1d7kA1 PHE 40 H -0.15 0.55 0.42 -0.55 8.34 8.60 1d7kA1 PHE 40 HA 0.13 0.10 0.65 -0.75 4.62 4.74 1d7kA1 PHE 40 HB2 0.31 0.05 0.13 -0.04 3.15 3.60 1d7kA1 PHE 40 HB3 0.21 0.12 -0.11 -0.04 3.06 3.23 1d7kA1 PHE 40 HD2 0.09 0.12 -0.23 -0.04 7.28 7.22 1d7kA1 PHE 40 HE2 -0.82 -0.01 -0.12 -0.04 7.38 6.39 1d7kA1 PHE 40 HZ -0.58 0.02 -0.10 -0.04 7.32 6.63 1d7kA1 TYR 41 H 0.40 0.57 0.32 -0.55 8.29 9.03 1d7kA1 TYR 41 HA 0.01 0.24 1.08 -0.75 4.56 5.14 1d7kA1 TYR 41 HB2 0.05 0.01 0.10 -0.04 3.06 3.18 1d7kA1 TYR 41 HB3 -0.03 -0.04 -0.23 -0.04 2.98 2.64 1d7kA1 TYR 41 HD2 0.15 0.08 -0.28 -0.04 7.15 7.06 1d7kA1 TYR 41 HE2 0.05 0.05 -0.14 -0.04 6.85 6.77 1d7kA1 VAL 42 H 0.10 0.54 0.34 -0.55 8.24 8.67 1d7kA1 VAL 42 HA 0.10 0.24 1.02 -0.75 4.13 4.74 1d7kA1 VAL 42 HB 0.03 -0.06 0.17 -0.04 2.12 2.22 1d7kA1 VAL 42 HG13 0.02 0.01 -0.08 -0.04 0.97 0.88 1d7kA1 VAL 42 HG23 0.12 0.02 -0.09 -0.04 0.95 0.96 1d7kA1 ALA 43 H -0.22 0.63 0.22 -0.55 8.40 8.49 1d7kA1 ALA 43 HA -0.50 0.34 1.14 -0.75 4.34 4.57 1d7kA1 ALA 43 HB3 -1.01 -0.01 -0.07 -0.04 1.41 0.28 1d7kA1 ASP 44 H -0.10 0.71 0.29 -0.55 8.40 8.76 1d7kA1 ASP 44 HA 0.04 0.19 0.81 -0.75 4.63 4.92 1d7kA1 ASP 44 HB2 0.02 0.02 0.14 -0.04 2.71 2.84 1d7kA1 ASP 44 HB3 0.02 0.06 0.35 -0.04 2.70 3.10 1d7kA1 LEU 45 H 0.11 0.52 0.32 -0.55 8.37 8.78 1d7kA1 LEU 45 HA 0.06 0.09 0.60 -0.75 4.35 4.34 1d7kA1 LEU 45 HB2 0.14 0.02 0.07 -0.04 1.64 1.83 1d7kA1 LEU 45 HB3 0.07 0.06 0.09 -0.04 1.64 1.82 1d7kA1 LEU 45 HG 0.16 0.03 0.10 -0.04 1.64 1.89 1d7kA1 LEU 45 HD13 0.03 0.01 -0.09 -0.04 0.93 0.85 1d7kA1 LEU 45 HD23 -0.01 0.00 -0.10 -0.04 0.89 0.74 1d7kA1 GLY 46 H 0.10 0.12 -0.12 -0.55 8.43 7.98 1d7kA1 GLY 46 HA2 0.10 0.17 0.53 -0.51 4.01 4.29 1d7kA1 GLY 46 HA3 0.10 -0.06 0.34 -0.51 4.01 3.89 1d7kA1 ASP 47 H 0.06 0.49 -0.21 -0.55 8.40 8.18 1d7kA1 ASP 47 HA 0.04 0.02 0.35 -0.75 4.63 4.29 1d7kA1 ASP 47 HB2 0.04 -0.08 0.16 -0.04 2.71 2.78 1d7kA1 ASP 47 HB3 0.04 0.15 0.20 -0.04 2.70 3.04 1d7kA1 ILE 48 H 0.05 0.18 -0.27 -0.55 8.25 7.65 1d7kA1 ILE 48 HA 0.07 0.14 0.49 -0.75 4.18 4.13 1d7kA1 ILE 48 HB 0.01 0.22 0.17 -0.04 1.89 2.24 1d7kA1 ILE 48 HG12 0.04 0.27 0.05 -0.04 1.49 1.81 1d7kA1 ILE 48 HG13 0.05 -0.16 0.07 -0.04 1.21 1.13 1d7kA1 ILE 48 HG23 -0.08 0.01 -0.06 -0.04 0.93 0.76 1d7kA1 ILE 48 HD13 0.04 -0.03 -0.01 -0.04 0.88 0.84 1d7kA1 LEU 49 H 0.06 0.20 -0.15 -0.55 8.37 7.94 1d7kA1 LEU 49 HA 0.10 0.12 0.56 -0.75 4.35 4.37 1d7kA1 LEU 49 HB2 0.09 -0.00 0.24 -0.04 1.64 1.93 1d7kA1 LEU 49 HB3 0.14 -0.02 0.09 -0.04 1.64 1.81 1d7kA1 LEU 49 HG 0.09 0.00 0.06 -0.04 1.64 1.76 1d7kA1 LEU 49 HD13 0.15 0.02 -0.01 -0.04 0.93 1.04 1d7kA1 LEU 49 HD23 0.01 0.03 -0.03 -0.04 0.89 0.87 1d7kA1 LYS 50 H 0.07 0.39 -0.10 -0.55 8.42 8.23 1d7kA1 LYS 50 HA 0.09 0.00 0.38 -0.75 4.32 4.05 1d7kA1 LYS 50 HB2 0.05 0.03 0.17 -0.04 1.87 2.07 1d7kA1 LYS 50 HB3 0.02 0.05 -0.17 -0.04 1.79 1.65 1d7kA1 LYS 50 HG2 0.03 -0.04 -0.01 -0.04 1.46 1.40 1d7kA1 LYS 50 HG3 0.05 -0.00 0.02 -0.04 1.46 1.49 1d7kA1 LYS 50 HD2 0.05 0.00 -0.01 -0.04 1.69 1.69 1d7kA1 LYS 50 HD3 0.07 0.02 0.01 -0.04 1.68 1.73 1d7kA1 LYS 50 HE2 0.05 0.00 -0.09 -0.04 2.99 2.92 1d7kA1 LYS 50 HE3 0.04 -0.01 -0.03 -0.04 2.99 2.95 1d7kA1 LYS 51 H 0.02 0.50 -0.16 -0.55 8.42 8.22 1d7kA1 LYS 51 HA -0.09 -0.01 0.70 -0.75 4.32 4.16 1d7kA1 LYS 51 HB2 -0.15 0.13 0.15 -0.04 1.87 1.95 1d7kA1 LYS 51 HB3 -0.87 -0.04 0.01 -0.04 1.79 0.84 1d7kA1 LYS 51 HG2 -0.16 0.08 0.09 -0.04 1.46 1.43 1d7kA1 LYS 51 HG3 -0.34 0.04 0.06 -0.04 1.46 1.18 1d7kA1 LYS 51 HD2 -1.11 0.08 0.07 -0.04 1.69 0.69 1d7kA1 LYS 51 HD3 -0.30 -0.08 0.03 -0.04 1.68 1.28 1d7kA1 LYS 51 HE2 -0.21 -0.10 -0.08 -0.04 2.99 2.57 1d7kA1 LYS 51 HE3 -0.14 -0.09 -0.03 -0.04 2.99 2.69 1d7kA1 HIS 52 H 0.26 0.49 -0.11 -0.55 8.41 8.49 1d7kA1 HIS 52 HA 0.23 0.02 0.51 -0.75 4.63 4.64 1d7kA1 HIS 52 HB2 0.16 0.05 0.13 -0.04 3.26 3.56 1d7kA1 HIS 52 HB3 -0.01 0.07 0.15 -0.04 3.20 3.37 1d7kA1 HIS 52 HD2 -1.16 -0.02 -0.07 -0.04 6.97 5.68 1d7kA1 HIS 52 HE1 -0.18 0.05 -0.04 -0.04 7.75 7.53 1d7kA1 LEU 53 H 0.17 0.38 -0.10 -0.55 8.37 8.28 1d7kA1 LEU 53 HA 0.12 0.12 0.50 -0.75 4.35 4.34 1d7kA1 LEU 53 HB2 0.15 0.06 0.22 -0.04 1.64 2.02 1d7kA1 LEU 53 HB3 0.11 -0.03 0.01 -0.04 1.64 1.69 1d7kA1 LEU 53 HG 0.21 -0.00 0.03 -0.04 1.64 1.84 1d7kA1 LEU 53 HD13 0.09 -0.02 0.00 -0.04 0.93 0.96 1d7kA1 LEU 53 HD23 0.35 0.02 0.02 -0.04 0.89 1.23 1d7kA1 ARG 54 H 0.12 0.46 -0.17 -0.55 8.46 8.33 1d7kA1 ARG 54 HA 0.11 -0.00 0.32 -0.75 4.34 4.01 1d7kA1 ARG 54 HB2 0.10 0.05 0.17 -0.04 1.90 2.18 1d7kA1 ARG 54 HB3 0.16 0.18 0.18 -0.04 1.80 2.28 1d7kA1 ARG 54 HG2 0.28 -0.03 -0.16 -0.04 1.67 1.73 1d7kA1 ARG 54 HG3 0.15 -0.05 0.02 -0.04 1.67 1.75 1d7kA1 ARG 54 HD2 0.08 -0.01 0.01 -0.04 3.22 3.26 1d7kA1 ARG 54 HD3 0.06 0.06 0.03 -0.04 3.22 3.33 1d7kA1 TRP 55 H 0.28 0.53 -0.25 -0.55 7.97 7.98 1d7kA1 TRP 55 HA 0.04 -0.07 0.44 -0.75 4.62 4.27 1d7kA1 TRP 55 HB2 -0.22 -0.02 0.06 -0.04 3.23 3.01 1d7kA1 TRP 55 HB3 -0.10 0.17 0.10 -0.04 3.23 3.36 1d7kA1 TRP 55 HD1 -0.08 0.10 -0.31 -0.04 7.22 6.88 1d7kA1 TRP 55 HE1 -0.04 0.58 -0.00 -0.04 10.20 10.70 1d7kA1 TRP 55 HE3 -1.52 -0.00 -0.08 -0.04 7.59 5.95 1d7kA1 TRP 55 HZ2 -0.11 0.01 -0.24 -0.04 7.44 7.06 1d7kA1 TRP 55 HZ3 -0.92 -0.14 -0.08 -0.04 7.13 5.94 1d7kA1 TRP 55 HH2 -0.54 -0.06 -0.10 -0.04 7.19 6.45 1d7kA1 LEU 56 H 0.10 0.47 -0.23 -0.55 8.37 8.16 1d7kA1 LEU 56 HA 0.12 0.12 0.26 -0.75 4.35 4.09 1d7kA1 LEU 56 HB2 0.04 -0.01 0.21 -0.04 1.64 1.84 1d7kA1 LEU 56 HB3 0.06 -0.02 0.11 -0.04 1.64 1.74 1d7kA1 LEU 56 HG -0.32 0.15 0.12 -0.04 1.64 1.55 1d7kA1 LEU 56 HD13 0.07 -0.03 0.02 -0.04 0.93 0.95 1d7kA1 LEU 56 HD23 0.08 0.01 0.01 -0.04 0.89 0.94 1d7kA1 LYS 57 H 0.04 0.55 -0.11 -0.55 8.42 8.36 1d7kA1 LYS 57 HA -0.01 0.04 0.41 -0.75 4.32 4.00 1d7kA1 LYS 57 HB2 0.03 0.03 0.04 -0.04 1.87 1.93 1d7kA1 LYS 57 HB3 0.00 -0.09 -0.04 -0.04 1.79 1.62 1d7kA1 LYS 57 HG2 0.03 -0.02 -0.01 -0.04 1.46 1.41 1d7kA1 LYS 57 HG3 0.05 0.18 0.07 -0.04 1.46 1.71 1d7kA1 LYS 57 HD2 0.05 -0.05 -0.09 -0.04 1.69 1.56 1d7kA1 LYS 57 HD3 0.03 -0.05 -0.03 -0.04 1.68 1.59 1d7kA1 LYS 57 HE2 0.03 -0.02 -0.02 -0.04 2.99 2.94 1d7kA1 LYS 57 HE3 0.06 0.06 -0.01 -0.04 2.99 3.05 1d7kA1 ALA 58 H -0.07 0.52 -0.20 -0.55 8.40 8.10 1d7kA1 ALA 58 HA -0.16 0.06 0.68 -0.75 4.34 4.17 1d7kA1 ALA 58 HB3 -0.26 -0.06 0.04 -0.04 1.41 1.10 1d7kA1 LEU 59 H -0.33 0.58 -0.32 -0.55 8.37 7.75 1d7kA1 LEU 59 HA -0.31 0.05 0.71 -0.75 4.35 4.05 1d7kA1 LEU 59 HB2 -1.20 0.15 0.10 -0.04 1.64 0.65 1d7kA1 LEU 59 HB3 -0.50 -0.08 0.13 -0.04 1.64 1.16 1d7kA1 LEU 59 HG -0.96 -0.04 -0.31 -0.04 1.64 0.29 1d7kA1 LEU 59 HD13 -1.66 -0.03 -0.09 -0.04 0.93 -0.88 1d7kA1 LEU 59 HD23 -0.44 0.02 0.04 -0.04 0.89 0.46 1d7kA1 PRO 60 HA -0.01 0.19 0.42 -0.51 4.44 4.53 1d7kA1 PRO 60 HB2 -0.01 -0.03 -0.14 -0.04 2.28 2.06 1d7kA1 PRO 60 HB3 -0.01 0.06 0.09 -0.04 2.02 2.12 1d7kA1 PRO 60 HG2 -0.04 -0.06 -0.01 -0.04 2.03 1.87 1d7kA1 PRO 60 HG3 -0.05 0.07 0.03 -0.04 2.03 2.04 1d7kA1 PRO 60 HD2 -0.12 -0.02 0.00 -0.04 3.68 3.50 1d7kA1 PRO 60 HD3 -0.13 0.22 -0.40 -0.04 3.65 3.29 1d7kA1 ARG 61 H -0.04 0.01 -0.30 -0.55 8.46 7.58 1d7kA1 ARG 61 HA 0.03 0.18 0.83 -0.75 4.34 4.63 1d7kA1 ARG 61 HB2 0.01 -0.05 -0.01 -0.04 1.90 1.80 1d7kA1 ARG 61 HB3 0.03 0.03 0.14 -0.04 1.80 1.97 1d7kA1 ARG 61 HG2 0.02 0.04 -0.00 -0.04 1.67 1.69 1d7kA1 ARG 61 HG3 -0.01 -0.06 -0.04 -0.04 1.67 1.52 1d7kA1 ARG 61 HD2 0.01 -0.05 -0.01 -0.04 3.22 3.13 1d7kA1 ARG 61 HD3 0.01 -0.03 -0.04 -0.04 3.22 3.12 1d7kA1 VAL 62 H 0.07 0.68 -0.29 -0.55 8.24 8.14 1d7kA1 VAL 62 HA 0.12 0.23 0.38 -0.75 4.13 4.11 1d7kA1 VAL 62 HB 0.11 0.06 0.00 -0.04 2.12 2.26 1d7kA1 VAL 62 HG13 0.28 -0.03 -0.49 -0.04 0.97 0.68 1d7kA1 VAL 62 HG23 -0.02 -0.05 -0.24 -0.04 0.95 0.60 1d7kA1 THR 63 H 0.18 0.55 0.32 -0.55 8.28 8.78 1d7kA1 THR 63 HA 0.19 0.17 0.59 -0.75 4.39 4.59 1d7kA1 THR 63 HB 0.26 -0.06 0.21 -0.04 4.32 4.68 1d7kA1 THR 63 HG23 0.05 0.01 -0.11 -0.04 1.22 1.13 1d7kA1 PRO 64 HA -0.06 -0.03 0.28 -0.51 4.44 4.12 1d7kA1 PRO 64 HB2 -0.49 -0.04 -0.09 -0.04 2.28 1.62 1d7kA1 PRO 64 HB3 -1.70 -0.02 -0.02 -0.04 2.02 0.24 1d7kA1 PRO 64 HG2 -0.23 0.00 0.17 -0.04 2.03 1.93 1d7kA1 PRO 64 HG3 -0.37 0.03 0.06 -0.04 2.03 1.71 1d7kA1 PRO 64 HD2 0.01 0.14 0.25 -0.04 3.68 4.04 1d7kA1 PRO 64 HD3 0.14 0.36 0.31 -0.04 3.65 4.41 1d7kA1 PHE 65 H 0.18 0.81 0.29 -0.55 8.34 9.06 1d7kA1 PHE 65 HA -0.24 0.19 0.68 -0.75 4.62 4.50 1d7kA1 PHE 65 HB2 -0.06 0.04 0.05 -0.04 3.15 3.14 1d7kA1 PHE 65 HB3 -0.07 -0.11 -0.46 -0.04 3.06 2.38 1d7kA1 PHE 65 HD2 -0.03 0.02 -0.36 -0.04 7.28 6.88 1d7kA1 PHE 65 HE2 0.01 0.03 -0.31 -0.04 7.38 7.07 1d7kA1 PHE 65 HZ 0.01 0.11 -0.07 -0.04 7.32 7.33 1d7kA1 TYR 66 H -0.37 0.65 -0.05 -0.55 8.29 7.97 1d7kA1 TYR 66 HA -0.14 0.19 0.21 -0.75 4.56 4.07 1d7kA1 TYR 66 HB2 -0.57 0.01 0.04 -0.04 3.06 2.50 1d7kA1 TYR 66 HB3 -0.53 0.08 0.12 -0.04 2.98 2.60 1d7kA1 TYR 66 HD2 0.07 0.03 -0.10 -0.04 7.15 7.11 1d7kA1 TYR 66 HE2 0.00 0.01 -0.11 -0.04 6.85 6.72 1d7kA1 ALA 67 H -0.27 0.49 0.11 -0.55 8.40 8.18 1d7kA1 ALA 67 HA -0.18 0.14 0.60 -0.75 4.34 4.14 1d7kA1 ALA 67 HB3 -0.09 -0.03 0.05 -0.04 1.41 1.30 1d7kA1 VAL 68 H -0.18 0.53 0.22 -0.55 8.24 8.27 1d7kA1 VAL 68 HA -0.29 0.09 -0.03 -0.75 4.13 3.14 1d7kA1 VAL 68 HB -0.05 -0.03 0.13 -0.04 2.12 2.13 1d7kA1 VAL 68 HG13 -0.02 -0.02 0.04 -0.04 0.97 0.92 1d7kA1 VAL 68 HG23 0.16 0.06 -0.04 -0.04 0.95 1.08 1d7kA1 CYS 70 HA -1.02 -0.11 0.27 -0.75 4.58 2.97 1d7kA1 CYS 70 HB2 -0.28 -0.05 0.11 -0.04 2.97 2.71 1d7kA1 CYS 70 HB3 -0.22 0.18 -0.10 -0.04 2.97 2.79 1d7kA1 ASN 71 H -0.12 0.61 -0.23 -0.55 8.53 8.24 1d7kA1 ASN 71 HA -0.17 -0.08 0.85 -0.75 4.76 4.61 1d7kA1 ASN 71 HB2 -0.23 0.17 -0.22 -0.04 2.88 2.56 1d7kA1 ASN 71 HB3 -0.01 0.02 -0.00 -0.04 2.79 2.76 1d7kA1 ASN 71 HD21 -0.98 -0.08 0.02 -0.04 7.03 5.94 1d7kA1 ASN 71 HD22 -0.80 0.38 0.10 -0.04 7.74 7.38 1d7kA1 ASP 72 H -0.07 0.09 0.16 -0.55 8.40 8.03 1d7kA1 ASP 72 HA 0.03 0.27 0.75 -0.75 4.63 4.92 1d7kA1 ASP 72 HB2 -0.03 -0.02 0.13 -0.04 2.71 2.75 1d7kA1 ASP 72 HB3 -0.04 0.15 0.06 -0.04 2.70 2.83 1d7kA1 SER 73 H -0.04 0.02 -0.23 -0.55 8.46 7.67 1d7kA1 SER 73 HA -0.03 0.07 0.33 -0.75 4.49 4.10 1d7kA1 SER 73 HB2 0.06 -0.07 0.06 -0.04 3.95 3.96 1d7kA1 SER 73 HB3 0.05 -0.01 0.06 -0.04 3.93 3.99 1d7kA1 LYS 74 H -0.08 0.16 0.22 -0.55 8.42 8.16 1d7kA1 LYS 74 HA -0.11 0.16 0.56 -0.75 4.32 4.17 1d7kA1 LYS 74 HB2 -0.06 0.05 0.17 -0.04 1.87 1.99 1d7kA1 LYS 74 HB3 -0.14 -0.11 0.04 -0.04 1.79 1.54 1d7kA1 LYS 74 HG2 0.01 -0.01 -0.16 -0.04 1.46 1.25 1d7kA1 LYS 74 HG3 -0.06 0.07 0.06 -0.04 1.46 1.49 1d7kA1 LYS 74 HD2 0.06 -0.05 -0.01 -0.04 1.69 1.65 1d7kA1 LYS 74 HD3 0.01 0.12 -0.02 -0.04 1.68 1.75 1d7kA1 LYS 74 HE2 -0.03 0.04 0.03 -0.04 2.99 2.99 1d7kA1 LYS 74 HE3 -0.01 -0.08 0.04 -0.04 2.99 2.90 1d7kA1 ALA 75 H -0.67 0.06 -0.19 -0.55 8.40 7.05 1d7kA1 ALA 75 HA -0.69 0.14 0.49 -0.75 4.34 3.53 1d7kA1 ALA 75 HB3 -1.79 -0.00 -0.09 -0.04 1.41 -0.52 1d7kA1 ILE 76 H -0.25 0.11 -0.35 -0.55 8.25 7.21 1d7kA1 ILE 76 HA -0.13 0.06 0.59 -0.75 4.18 3.95 1d7kA1 ILE 76 HB -0.04 0.17 0.05 -0.04 1.89 2.02 1d7kA1 ILE 76 HG12 0.14 -0.13 -0.06 -0.04 1.49 1.40 1d7kA1 ILE 76 HG13 0.20 -0.02 -0.05 -0.04 1.21 1.30 1d7kA1 ILE 76 HG23 -0.13 0.02 -0.14 -0.04 0.93 0.64 1d7kA1 ILE 76 HD13 0.25 0.01 -0.09 -0.04 0.88 1.01 1d7kA1 VAL 77 H -0.11 0.41 -0.13 -0.55 8.24 7.86 1d7kA1 VAL 77 HA 0.01 0.05 0.27 -0.75 4.13 3.71 1d7kA1 VAL 77 HB -0.11 0.03 0.05 -0.04 2.12 2.05 1d7kA1 VAL 77 HG13 -0.30 0.01 -0.13 -0.04 0.97 0.51 1d7kA1 VAL 77 HG23 0.06 0.02 -0.11 -0.04 0.95 0.88 1d7kA1 LYS 78 H -0.11 0.59 0.02 -0.55 8.42 8.37 1d7kA1 LYS 78 HA -0.05 0.14 0.65 -0.75 4.32 4.30 1d7kA1 LYS 78 HB2 -0.02 0.04 0.15 -0.04 1.87 2.00 1d7kA1 LYS 78 HB3 -0.03 -0.07 0.17 -0.04 1.79 1.82 1d7kA1 LYS 78 HG2 0.06 -0.02 -0.12 -0.04 1.46 1.34 1d7kA1 LYS 78 HG3 0.01 0.08 0.07 -0.04 1.46 1.59 1d7kA1 LYS 78 HD2 0.07 0.04 0.01 -0.04 1.69 1.77 1d7kA1 LYS 78 HD3 0.22 -0.12 -0.01 -0.04 1.68 1.73 1d7kA1 LYS 78 HE2 0.12 -0.04 -0.03 -0.04 2.99 2.99 1d7kA1 LYS 78 HE3 0.06 0.05 -0.02 -0.04 2.99 3.05 1d7kA1 THR 79 H -0.09 0.38 -0.29 -0.55 8.28 7.74 1d7kA1 THR 79 HA -0.03 0.02 0.33 -0.75 4.39 3.96 1d7kA1 THR 79 HB -0.11 0.11 0.13 -0.04 4.32 4.41 1d7kA1 THR 79 HG23 -0.04 -0.02 -0.10 -0.04 1.22 1.01 1d7kA1 LEU 80 H -0.14 0.52 -0.09 -0.55 8.37 8.12 1d7kA1 LEU 80 HA -0.33 0.00 0.61 -0.75 4.35 3.88 1d7kA1 LEU 80 HB2 -0.09 0.06 0.12 -0.04 1.64 1.70 1d7kA1 LEU 80 HB3 -0.47 0.02 0.08 -0.04 1.64 1.22 1d7kA1 LEU 80 HG -0.40 -0.03 -0.00 -0.04 1.64 1.17 1d7kA1 LEU 80 HD13 -1.03 -0.03 -0.14 -0.04 0.93 -0.31 1d7kA1 LEU 80 HD23 -0.88 -0.01 -0.00 -0.04 0.89 -0.05 1d7kA1 ALA 81 H 0.05 0.42 -0.28 -0.55 8.40 8.04 1d7kA1 ALA 81 HA 0.20 0.09 0.06 -0.75 4.34 3.94 1d7kA1 ALA 81 HB3 -0.02 0.02 0.08 -0.04 1.41 1.44 1d7kA1 ALA 82 H -0.04 0.40 -0.11 -0.55 8.40 8.10 1d7kA1 ALA 82 HA -0.03 0.09 0.60 -0.75 4.34 4.25 1d7kA1 ALA 82 HB3 -0.04 -0.03 0.07 -0.04 1.41 1.37 1d7kA1 THR 83 H -0.15 0.33 -0.27 -0.55 8.28 7.65 1d7kA1 THR 83 HA -0.14 0.04 0.39 -0.75 4.39 3.92 1d7kA1 THR 83 HB -0.46 0.07 0.18 -0.04 4.32 4.07 1d7kA1 THR 83 HG23 -0.91 -0.04 0.03 -0.04 1.22 0.25 1d7kA1 GLY 84 H -0.16 0.25 -0.48 -0.55 8.43 7.49 1d7kA1 GLY 84 HA2 -0.09 0.12 0.29 -0.51 4.01 3.82 1d7kA1 GLY 84 HA3 -0.11 0.13 0.76 -0.51 4.01 4.27 1d7kA1 THR 85 H -0.43 0.16 -0.02 -0.55 8.28 7.45 1d7kA1 THR 85 HA -0.37 0.09 0.60 -0.75 4.39 3.96 1d7kA1 THR 85 HB -0.62 0.03 0.19 -0.04 4.32 3.88 1d7kA1 THR 85 HG23 -0.67 -0.03 0.03 -0.04 1.22 0.50 1d7kA1 GLY 86 H -0.71 0.24 0.25 -0.55 8.43 7.66 1d7kA1 GLY 86 HA2 -0.54 0.24 0.76 -0.51 4.01 3.95 1d7kA1 GLY 86 HA3 -1.79 -0.05 0.39 -0.51 4.01 2.05 1d7kA1 PHE 87 H -0.00 0.69 0.26 -0.55 8.34 8.74 1d7kA1 PHE 87 HA 0.02 0.12 0.74 -0.75 4.62 4.74 1d7kA1 PHE 87 HB2 -0.01 0.04 0.01 -0.04 3.15 3.16 1d7kA1 PHE 87 HB3 -0.00 -0.11 -0.10 -0.04 3.06 2.82 1d7kA1 PHE 87 HD2 -0.00 0.01 -0.15 -0.04 7.28 7.09 1d7kA1 PHE 87 HE2 -0.09 0.01 -0.11 -0.04 7.38 7.16 1d7kA1 PHE 87 HZ -0.17 -0.06 -0.17 -0.04 7.32 6.88 1d7kA1 ASP 88 H 0.08 0.58 -0.21 -0.55 8.40 8.31 1d7kA1 ASP 88 HA 0.11 0.21 0.87 -0.75 4.63 5.07 1d7kA1 ASP 88 HB2 0.04 0.04 -0.06 -0.04 2.71 2.68 1d7kA1 ASP 88 HB3 -0.01 0.05 -0.16 -0.04 2.70 2.55 1d7kA1 CYS 89 H 0.08 0.65 0.23 -0.55 8.50 8.92 1d7kA1 CYS 89 HA -0.00 0.10 0.85 -0.75 4.58 4.77 1d7kA1 CYS 89 HB2 -0.05 0.10 -0.01 -0.04 2.97 2.97 1d7kA1 CYS 89 HB3 -0.09 -0.19 -0.01 -0.04 2.97 2.64 1d7kA1 ALA 90 H -0.02 0.04 0.13 -0.55 8.40 8.00 1d7kA1 ALA 90 HA 0.17 0.22 0.79 -0.75 4.34 4.76 1d7kA1 ALA 90 HB3 0.02 0.02 -0.10 -0.04 1.41 1.30 1d7kA1 SER 91 H -0.08 0.05 0.13 -0.55 8.46 8.01 1d7kA1 SER 91 HA 0.02 0.27 0.70 -0.75 4.49 4.72 1d7kA1 SER 91 HB2 -0.04 -0.05 0.08 -0.04 3.95 3.90 1d7kA1 SER 91 HB3 -0.00 0.17 -0.15 -0.04 3.93 3.91 1d7kA1 LYS 92 H -0.10 0.18 0.14 -0.55 8.42 8.08 1d7kA1 LYS 92 HA -0.26 0.16 0.20 -0.75 4.32 3.66 1d7kA1 LYS 92 HB2 -0.27 0.07 0.11 -0.04 1.87 1.74 1d7kA1 LYS 92 HB3 -0.20 -0.06 0.15 -0.04 1.79 1.64 1d7kA1 LYS 92 HG2 -0.41 -0.00 -0.36 -0.04 1.46 0.65 1d7kA1 LYS 92 HG3 -1.20 0.06 -0.10 -0.04 1.46 0.18 1d7kA1 LYS 92 HD2 -0.48 0.04 -0.01 -0.04 1.69 1.20 1d7kA1 LYS 92 HD3 -0.25 -0.05 -0.03 -0.04 1.68 1.31 1d7kA1 LYS 92 HE2 -0.31 -0.01 -0.07 -0.04 2.99 2.56 1d7kA1 LYS 92 HE3 -0.78 0.06 -0.05 -0.04 2.99 2.18 1d7kA1 THR 93 H -0.14 0.08 -0.04 -0.55 8.28 7.63 1d7kA1 THR 93 HA -0.14 0.17 0.86 -0.75 4.39 4.53 1d7kA1 THR 93 HB -0.09 0.07 0.12 -0.04 4.32 4.38 1d7kA1 THR 93 HG23 -0.08 0.00 0.03 -0.04 1.22 1.13 1d7kA1 GLU 94 H -0.10 0.01 -0.29 -0.55 8.60 7.68 1d7kA1 GLU 94 HA -0.08 0.14 0.63 -0.75 4.29 4.23 1d7kA1 GLU 94 HB2 -0.08 -0.20 0.19 -0.04 2.09 1.96 1d7kA1 GLU 94 HB3 -0.05 0.10 0.07 -0.04 1.99 2.07 1d7kA1 GLU 94 HG2 -0.05 0.11 0.00 -0.04 2.34 2.36 1d7kA1 GLU 94 HG3 -0.06 -0.07 -0.03 -0.04 2.34 2.15 1d7kA1 ILE 95 H -0.14 0.46 -0.02 -0.55 8.25 8.01 1d7kA1 ILE 95 HA -0.06 0.07 0.26 -0.75 4.18 3.69 1d7kA1 ILE 95 HB -0.03 0.03 0.06 -0.04 1.89 1.90 1d7kA1 ILE 95 HG12 -0.12 0.08 -0.09 -0.04 1.49 1.33 1d7kA1 ILE 95 HG13 -0.22 -0.16 -0.06 -0.04 1.21 0.73 1d7kA1 ILE 95 HG23 0.08 0.03 -0.24 -0.04 0.93 0.76 1d7kA1 ILE 95 HD13 -0.51 -0.01 -0.20 -0.04 0.88 0.12 1d7kA1 GLN 96 H -0.08 0.52 -0.10 -0.55 8.47 8.27 1d7kA1 GLN 96 HA 0.03 0.07 0.53 -0.75 4.36 4.25 1d7kA1 GLN 96 HB2 -0.08 0.03 0.12 -0.04 2.15 2.18 1d7kA1 GLN 96 HB3 -0.03 -0.02 -0.05 -0.04 2.02 1.89 1d7kA1 GLN 96 HG2 0.10 0.02 0.02 -0.04 2.40 2.50 1d7kA1 GLN 96 HG3 -0.23 0.24 0.06 -0.04 2.39 2.41 1d7kA1 GLN 96 HE21 -0.08 -0.04 -0.04 -0.04 6.97 6.77 1d7kA1 GLN 96 HE22 0.06 0.05 -0.03 -0.04 7.69 7.73 1d7kA1 LEU 97 H -0.08 0.48 -0.16 -0.55 8.37 8.06 1d7kA1 LEU 97 HA -0.07 0.00 0.40 -0.75 4.35 3.93 1d7kA1 LEU 97 HB2 -0.07 -0.03 0.12 -0.04 1.64 1.62 1d7kA1 LEU 97 HB3 -0.09 0.12 0.17 -0.04 1.64 1.79 1d7kA1 LEU 97 HG -0.13 0.04 -0.27 -0.04 1.64 1.24 1d7kA1 LEU 97 HD13 -0.07 -0.03 0.01 -0.04 0.93 0.80 1d7kA1 LEU 97 HD23 -0.06 0.00 0.00 -0.04 0.89 0.79 1d7kA1 VAL 98 H -0.14 0.43 -0.11 -0.55 8.24 7.87 1d7kA1 VAL 98 HA -0.33 0.03 0.38 -0.75 4.13 3.45 1d7kA1 VAL 98 HB -0.16 0.05 0.06 -0.04 2.12 2.03 1d7kA1 VAL 98 HG13 -0.33 0.03 -0.22 -0.04 0.97 0.40 1d7kA1 VAL 98 HG23 -0.45 -0.01 -0.05 -0.04 0.95 0.39 1d7kA1 GLN 99 H -0.07 0.61 -0.14 -0.55 8.47 8.32 1d7kA1 GLN 99 HA -0.06 0.21 0.37 -0.75 4.36 4.13 1d7kA1 GLN 99 HB2 -0.00 0.01 0.19 -0.04 2.15 2.30 1d7kA1 GLN 99 HB3 -0.02 -0.05 0.10 -0.04 2.02 2.01 1d7kA1 GLN 99 HG2 -0.02 0.12 0.02 -0.04 2.40 2.47 1d7kA1 GLN 99 HG3 -0.02 -0.00 -0.00 -0.04 2.39 2.33 1d7kA1 GLN 99 HE21 -0.03 0.29 0.07 -0.04 6.97 7.26 1d7kA1 GLN 99 HE22 -0.00 -0.05 -0.00 -0.04 7.69 7.59 1d7kA1 SER 100 H -0.05 0.54 -0.23 -0.55 8.46 8.16 1d7kA1 SER 100 HA -0.03 -0.02 0.15 -0.75 4.49 3.84 1d7kA1 SER 100 HB2 -0.03 -0.12 0.11 -0.04 3.95 3.87 1d7kA1 SER 100 HB3 -0.03 0.09 0.12 -0.04 3.93 4.07 1d7kA1 LEU 101 H -0.10 0.47 -0.60 -0.55 8.37 7.60 1d7kA1 LEU 101 HA -0.05 0.08 0.93 -0.75 4.35 4.56 1d7kA1 LEU 101 HB2 -0.16 0.12 0.03 -0.04 1.64 1.60 1d7kA1 LEU 101 HB3 -0.08 -0.06 0.15 -0.04 1.64 1.61 1d7kA1 LEU 101 HG -0.10 0.16 -0.10 -0.04 1.64 1.56 1d7kA1 LEU 101 HD13 -0.17 -0.04 -0.18 -0.04 0.93 0.49 1d7kA1 LEU 101 HD23 -0.04 -0.03 0.00 -0.04 0.89 0.79 1d7kA1 GLY 102 H -0.05 0.61 -0.04 -0.55 8.43 8.40 1d7kA1 GLY 102 HA2 -0.02 -0.01 0.27 -0.51 4.01 3.73 1d7kA1 GLY 102 HA3 -0.02 0.02 0.36 -0.51 4.01 3.86 1d7kA1 VAL 103 H -0.08 0.20 -0.14 -0.55 8.24 7.66 1d7kA1 VAL 103 HA -0.01 0.14 0.40 -0.75 4.13 3.92 1d7kA1 VAL 103 HB -0.09 -0.10 -0.18 -0.04 2.12 1.71 1d7kA1 VAL 103 HG13 0.10 0.04 -0.16 -0.04 0.97 0.91 1d7kA1 VAL 103 HG23 -0.16 0.01 -0.06 -0.04 0.95 0.69 1d7kA1 PRO 104 HA 0.01 0.17 0.66 -0.51 4.44 4.76 1d7kA1 PRO 104 HB2 0.03 -0.17 -0.15 -0.04 2.28 1.95 1d7kA1 PRO 104 HB3 0.02 0.04 0.08 -0.04 2.02 2.12 1d7kA1 PRO 104 HG2 0.02 -0.00 0.02 -0.04 2.03 2.03 1d7kA1 PRO 104 HG3 0.02 0.07 0.06 -0.04 2.03 2.13 1d7kA1 PRO 104 HD2 0.02 0.11 0.21 -0.04 3.68 3.98 1d7kA1 PRO 104 HD3 0.01 0.27 0.25 -0.04 3.65 4.14 1d7kA1 PRO 105 HA 0.05 0.01 0.22 -0.51 4.44 4.21 1d7kA1 PRO 105 HB2 0.04 0.06 0.13 -0.04 2.28 2.47 1d7kA1 PRO 105 HB3 0.03 0.08 -0.06 -0.04 2.02 2.03 1d7kA1 PRO 105 HG2 0.02 -0.03 0.13 -0.04 2.03 2.10 1d7kA1 PRO 105 HG3 0.01 0.13 0.10 -0.04 2.03 2.23 1d7kA1 PRO 105 HD2 0.01 0.08 0.26 -0.04 3.68 3.99 1d7kA1 PRO 105 HD3 0.00 0.19 0.17 -0.04 3.65 3.97 1d7kA1 GLU 106 H 0.05 0.11 -0.20 -0.55 8.60 8.01 1d7kA1 GLU 106 HA 0.10 0.05 0.41 -0.75 4.29 4.09 1d7kA1 GLU 106 HB2 0.08 0.01 0.11 -0.04 2.09 2.24 1d7kA1 GLU 106 HB3 0.06 -0.04 0.09 -0.04 1.99 2.05 1d7kA1 GLU 106 HG2 0.05 0.10 -0.33 -0.04 2.34 2.12 1d7kA1 GLU 106 HG3 0.04 0.02 -0.09 -0.04 2.34 2.27 1d7kA1 ARG 107 H 0.07 0.68 -0.22 -0.55 8.46 8.44 1d7kA1 ARG 107 HA 0.02 0.12 0.76 -0.75 4.34 4.49 1d7kA1 ARG 107 HB2 0.03 0.09 0.10 -0.04 1.90 2.07 1d7kA1 ARG 107 HB3 -0.07 -0.05 0.24 -0.04 1.80 1.87 1d7kA1 ARG 107 HG2 -0.17 -0.00 0.02 -0.04 1.67 1.48 1d7kA1 ARG 107 HG3 -0.02 -0.06 -0.09 -0.04 1.67 1.46 1d7kA1 ARG 107 HD2 -0.03 0.05 -0.01 -0.04 3.22 3.18 1d7kA1 ARG 107 HD3 -0.00 -0.07 0.02 -0.04 3.22 3.13 1d7kA1 ILE 108 H 0.16 0.67 -0.10 -0.55 8.25 8.43 1d7kA1 ILE 108 HA 0.28 0.24 0.98 -0.75 4.18 4.93 1d7kA1 ILE 108 HB 0.11 0.13 0.12 -0.04 1.89 2.22 1d7kA1 ILE 108 HG12 0.11 -0.03 -0.15 -0.04 1.49 1.39 1d7kA1 ILE 108 HG13 0.10 0.06 -0.42 -0.04 1.21 0.91 1d7kA1 ILE 108 HG23 0.09 -0.06 -0.32 -0.04 0.93 0.60 1d7kA1 ILE 108 HD13 0.02 -0.03 -0.16 -0.04 0.88 0.66 1d7kA1 ILE 109 H 0.26 0.51 0.24 -0.55 8.25 8.71 1d7kA1 ILE 109 HA 0.07 0.26 0.90 -0.75 4.18 4.64 1d7kA1 ILE 109 HB -0.26 0.08 -0.13 -0.04 1.89 1.54 1d7kA1 ILE 109 HG12 -0.05 -0.13 -0.41 -0.04 1.49 0.85 1d7kA1 ILE 109 HG13 -0.04 0.10 -0.22 -0.04 1.21 1.00 1d7kA1 ILE 109 HG23 -0.06 -0.03 -0.04 -0.04 0.93 0.76 1d7kA1 ILE 109 HD13 -0.18 -0.01 -0.25 -0.04 0.88 0.40 1d7kA1 TYR 110 H 0.17 0.80 0.13 -0.55 8.29 8.83 1d7kA1 TYR 110 HA 0.01 0.15 0.81 -0.75 4.56 4.78 1d7kA1 TYR 110 HB2 0.04 0.03 0.00 -0.04 3.06 3.10 1d7kA1 TYR 110 HB3 0.02 0.11 0.23 -0.04 2.98 3.30 1d7kA1 TYR 110 HD2 0.04 0.13 -0.15 -0.04 7.15 7.13 1d7kA1 TYR 110 HE2 0.04 0.10 -0.28 -0.04 6.85 6.68 1d7kA1 ALA 111 H 0.09 0.37 -0.10 -0.55 8.40 8.21 1d7kA1 ALA 111 HA -0.06 0.03 0.29 -0.75 4.34 3.84 1d7kA1 ALA 111 HB3 -0.07 -0.01 -0.08 -0.04 1.41 1.21 1d7kA1 ASN 112 H -0.07 0.48 -0.35 -0.55 8.53 8.04 1d7kA1 ASN 112 HA -0.23 0.13 0.71 -0.75 4.76 4.61 1d7kA1 ASN 112 HB2 0.03 -0.03 -0.07 -0.04 2.88 2.77 1d7kA1 ASN 112 HB3 0.06 0.02 0.01 -0.04 2.79 2.84 1d7kA1 ASN 112 HD21 0.08 -0.05 0.00 -0.04 7.03 7.02 1d7kA1 ASN 112 HD22 0.12 0.50 0.12 -0.04 7.74 8.44 1d7kA1 PRO 113 HA -0.08 0.26 0.26 -0.51 4.44 4.37 1d7kA1 PRO 113 HB2 0.03 0.04 -0.15 -0.04 2.28 2.16 1d7kA1 PRO 113 HB3 -0.05 -0.10 -0.10 -0.04 2.02 1.73 1d7kA1 PRO 113 HG2 -0.87 0.01 -0.07 -0.04 2.03 1.07 1d7kA1 PRO 113 HG3 -0.30 0.05 -0.15 -0.04 2.03 1.59 1d7kA1 PRO 113 HD2 -0.93 0.09 0.11 -0.04 3.68 2.92 1d7kA1 PRO 113 HD3 -0.43 0.32 -0.09 -0.04 3.65 3.42 1d7kA1 CYS 114 H -0.00 0.12 -0.42 -0.55 8.50 7.64 1d7kA1 CYS 114 HA 0.05 0.14 0.87 -0.75 4.58 4.89 1d7kA1 CYS 114 HB2 0.23 -0.00 0.07 -0.04 2.97 3.24 1d7kA1 CYS 114 HB3 0.10 0.01 0.03 -0.04 2.97 3.07 1d7kA1 LYS 115 H -0.02 0.22 -0.04 -0.55 8.42 8.03 1d7kA1 LYS 115 HA 0.03 0.15 0.58 -0.75 4.32 4.33 1d7kA1 LYS 115 HB2 -0.09 0.02 -0.08 -0.04 1.87 1.67 1d7kA1 LYS 115 HB3 0.01 -0.01 -0.18 -0.04 1.79 1.57 1d7kA1 LYS 115 HG2 -0.28 -0.02 -0.14 -0.04 1.46 0.97 1d7kA1 LYS 115 HG3 -0.18 -0.06 -0.34 -0.04 1.46 0.84 1d7kA1 LYS 115 HD2 -0.79 -0.05 -0.11 -0.04 1.69 0.70 1d7kA1 LYS 115 HD3 -1.03 0.08 -0.01 -0.04 1.68 0.68 1d7kA1 LYS 115 HE2 -0.19 -0.11 -0.07 -0.04 2.99 2.58 1d7kA1 LYS 115 HE3 -0.31 0.05 -0.02 -0.04 2.99 2.67 1d7kA1 GLN 116 H 0.07 0.13 0.14 -0.55 8.47 8.26 1d7kA1 GLN 116 HA 0.04 0.10 0.50 -0.75 4.36 4.25 1d7kA1 GLN 116 HB2 0.04 0.11 0.14 -0.04 2.15 2.40 1d7kA1 GLN 116 HB3 0.05 -0.06 0.18 -0.04 2.02 2.16 1d7kA1 GLN 116 HG2 0.04 -0.22 -0.07 -0.04 2.40 2.11 1d7kA1 GLN 116 HG3 0.03 0.05 0.10 -0.04 2.39 2.53 1d7kA1 GLN 116 HE21 0.01 0.07 0.00 -0.04 6.97 7.01 1d7kA1 GLN 116 HE22 0.02 -0.06 0.00 -0.04 7.69 7.61 1d7kA1 VAL 117 H 0.03 0.20 0.19 -0.55 8.24 8.12 1d7kA1 VAL 117 HA 0.04 0.16 0.42 -0.75 4.13 4.00 1d7kA1 VAL 117 HB 0.03 -0.06 0.16 -0.04 2.12 2.21 1d7kA1 VAL 117 HG13 0.03 0.04 -0.07 -0.04 0.97 0.92 1d7kA1 VAL 117 HG23 0.02 0.03 0.09 -0.04 0.95 1.06 1d7kA1 SER 118 H 0.04 0.10 -0.12 -0.55 8.46 7.93 1d7kA1 SER 118 HA 0.05 0.12 0.41 -0.75 4.49 4.33 1d7kA1 SER 118 HB2 0.04 0.07 0.03 -0.04 3.95 4.05 1d7kA1 SER 118 HB3 0.03 0.03 0.07 -0.04 3.93 4.03 1d7kA1 GLN 119 H 0.08 0.24 -0.37 -0.55 8.47 7.88 1d7kA1 GLN 119 HA 0.12 0.06 0.64 -0.75 4.36 4.43 1d7kA1 GLN 119 HB2 0.15 0.13 0.10 -0.04 2.15 2.49 1d7kA1 GLN 119 HB3 0.17 -0.04 0.02 -0.04 2.02 2.12 1d7kA1 GLN 119 HG2 -0.01 0.05 0.01 -0.04 2.40 2.40 1d7kA1 GLN 119 HG3 0.04 -0.03 0.00 -0.04 2.39 2.36 1d7kA1 GLN 119 HE21 -0.01 0.02 0.06 -0.04 6.97 7.00 1d7kA1 GLN 119 HE22 -0.01 0.06 0.02 -0.04 7.69 7.73 1d7kA1 ILE 120 H 0.13 0.40 -0.10 -0.55 8.25 8.13 1d7kA1 ILE 120 HA 0.28 0.06 0.43 -0.75 4.18 4.19 1d7kA1 ILE 120 HB 0.07 0.06 0.09 -0.04 1.89 2.08 1d7kA1 ILE 120 HG12 -0.06 0.04 -0.10 -0.04 1.49 1.33 1d7kA1 ILE 120 HG13 0.04 -0.04 -0.23 -0.04 1.21 0.94 1d7kA1 ILE 120 HG23 0.12 0.04 -0.23 -0.04 0.93 0.82 1d7kA1 ILE 120 HD13 -0.01 -0.03 -0.16 -0.04 0.88 0.65 1d7kA1 LYS 121 H 0.09 0.39 -0.22 -0.55 8.42 8.13 1d7kA1 LYS 121 HA -0.01 0.19 0.30 -0.75 4.32 4.05 1d7kA1 LYS 121 HB2 0.05 0.01 0.18 -0.04 1.87 2.07 1d7kA1 LYS 121 HB3 0.01 -0.02 0.07 -0.04 1.79 1.81 1d7kA1 LYS 121 HG2 0.01 0.13 0.07 -0.04 1.46 1.62 1d7kA1 LYS 121 HG3 0.03 0.03 0.03 -0.04 1.46 1.51 1d7kA1 LYS 121 HD2 0.03 -0.11 -0.05 -0.04 1.69 1.53 1d7kA1 LYS 121 HD3 0.02 0.01 0.00 -0.04 1.68 1.67 1d7kA1 LYS 121 HE2 0.01 0.10 -0.02 -0.04 2.99 3.04 1d7kA1 LYS 121 HE3 0.02 -0.09 -0.08 -0.04 2.99 2.80 1d7kA1 TYR 122 H 0.18 0.38 -0.22 -0.55 8.29 8.09 1d7kA1 TYR 122 HA -0.02 0.02 0.26 -0.75 4.56 4.07 1d7kA1 TYR 122 HB2 -0.00 0.01 0.15 -0.04 3.06 3.17 1d7kA1 TYR 122 HB3 -0.00 0.05 0.16 -0.04 2.98 3.15 1d7kA1 TYR 122 HD2 -0.05 0.01 -0.13 -0.04 7.15 6.95 1d7kA1 TYR 122 HE2 -0.05 0.00 -0.08 -0.04 6.85 6.68 1d7kA1 ALA 123 H 0.19 0.40 -0.39 -0.55 8.40 8.06 1d7kA1 ALA 123 HA 0.04 -0.05 0.16 -0.75 4.34 3.73 1d7kA1 ALA 123 HB3 0.28 0.03 0.03 -0.04 1.41 1.72 1d7kA1 ALA 124 H -0.13 0.48 -0.14 -0.55 8.40 8.07 1d7kA1 ALA 124 HA -0.56 0.05 0.28 -0.75 4.34 3.36 1d7kA1 ALA 124 HB3 -0.61 0.01 0.21 -0.04 1.41 0.97 1d7kA1 ASN 125 H -0.18 0.56 -0.24 -0.55 8.53 8.11 1d7kA1 ASN 125 HA -0.13 -0.02 -0.21 -0.75 4.76 3.64 1d7kA1 ASN 125 HB2 -0.23 0.05 0.10 -0.04 2.88 2.75 1d7kA1 ASN 125 HB3 -0.15 -0.08 0.11 -0.04 2.79 2.64 1d7kA1 ASN 125 HD21 -0.04 -0.07 -0.04 -0.04 7.03 6.84 1d7kA1 ASN 125 HD22 -0.06 -0.06 -0.09 -0.04 7.74 7.48 1d7kA1 ASN 126 H -0.17 0.46 -0.72 -0.55 8.53 7.55 1d7kA1 ASN 126 HA -0.15 0.17 0.89 -0.75 4.76 4.91 1d7kA1 ASN 126 HB2 -0.29 0.03 0.01 -0.04 2.88 2.59 1d7kA1 ASN 126 HB3 -0.15 -0.06 0.15 -0.04 2.79 2.68 1d7kA1 ASN 126 HD21 -0.97 -0.15 -0.08 -0.04 7.03 5.80 1d7kA1 ASN 126 HD22 -0.84 0.70 0.01 -0.04 7.74 7.57 1d7kA1 GLY 127 H -0.08 0.47 -0.04 -0.55 8.43 8.23 1d7kA1 GLY 127 HA2 0.00 0.01 0.26 -0.51 4.01 3.76 1d7kA1 GLY 127 HA3 -0.01 0.03 0.26 -0.51 4.01 3.79 1d7kA1 VAL 128 H 0.03 0.53 -0.20 -0.55 8.24 8.05 1d7kA1 VAL 128 HA 0.08 0.09 0.68 -0.75 4.13 4.23 1d7kA1 VAL 128 HB 0.12 -0.06 0.09 -0.04 2.12 2.23 1d7kA1 VAL 128 HG13 0.14 -0.00 -0.15 -0.04 0.97 0.91 1d7kA1 VAL 128 HG23 0.02 0.01 -0.09 -0.04 0.95 0.85 1d7kA1 GLN 129 H 0.10 0.19 0.13 -0.55 8.47 8.35 1d7kA1 GLN 129 HA 0.16 0.12 0.54 -0.75 4.36 4.42 1d7kA1 GLN 129 HB2 0.06 0.02 0.05 -0.04 2.15 2.24 1d7kA1 GLN 129 HB3 0.03 -0.02 0.01 -0.04 2.02 2.00 1d7kA1 GLN 129 HG2 0.08 0.16 -0.04 -0.04 2.40 2.55 1d7kA1 GLN 129 HG3 0.06 0.00 -0.03 -0.04 2.39 2.39 1d7kA1 GLN 129 HE21 0.21 -0.04 -0.15 -0.04 6.97 6.95 1d7kA1 GLN 129 HE22 0.08 0.07 -0.08 -0.04 7.69 7.72 1d7kA1 MET 130 H 0.07 0.14 0.06 -0.55 8.47 8.20 1d7kA1 MET 130 HA -0.04 0.38 0.80 -0.75 4.52 4.91 1d7kA1 MET 130 HB2 0.02 0.01 0.08 -0.04 2.15 2.21 1d7kA1 MET 130 HB3 0.02 0.03 0.20 -0.04 2.03 2.23 1d7kA1 MET 130 HG2 -0.06 -0.10 -0.21 -0.04 2.63 2.21 1d7kA1 MET 130 HG3 -0.07 0.14 -0.03 -0.04 2.56 2.56 1d7kA1 MET 130 HE3 0.03 0.02 -0.06 -0.04 2.10 2.06 1d7kA1 MET 131 H -0.08 0.55 0.27 -0.55 8.47 8.66 1d7kA1 MET 131 HA -0.02 0.12 0.82 -0.75 4.52 4.69 1d7kA1 MET 131 HB2 -0.14 -0.03 -0.18 -0.04 2.15 1.76 1d7kA1 MET 131 HB3 -0.24 0.05 0.08 -0.04 2.03 1.87 1d7kA1 MET 131 HG2 0.09 0.02 -0.29 -0.04 2.63 2.41 1d7kA1 MET 131 HG3 -0.06 0.08 -0.45 -0.04 2.56 2.10 1d7kA1 MET 131 HE3 -0.12 0.00 -0.10 -0.04 2.10 1.84 1d7kA1 THR 132 H -0.10 0.36 0.15 -0.55 8.28 8.13 1d7kA1 THR 132 HA 0.04 0.32 0.66 -0.75 4.39 4.66 1d7kA1 THR 132 HB -0.09 -0.01 -0.09 -0.04 4.32 4.09 1d7kA1 THR 132 HG23 -0.14 0.02 -0.54 -0.04 1.22 0.52 1d7kA1 PHE 133 H 0.05 0.50 0.38 -0.55 8.34 8.72 1d7kA1 PHE 133 HA -0.08 0.21 0.68 -0.75 4.62 4.67 1d7kA1 PHE 133 HB2 -0.05 -0.17 0.14 -0.04 3.15 3.03 1d7kA1 PHE 133 HB3 -0.09 0.18 -0.18 -0.04 3.06 2.93 1d7kA1 PHE 133 HD2 -0.07 0.00 -0.17 -0.04 7.28 7.00 1d7kA1 PHE 133 HE2 -0.09 0.02 -0.29 -0.04 7.38 6.98 1d7kA1 PHE 133 HZ -0.10 0.06 -0.20 -0.04 7.32 7.04 1d7kA1 ASP 134 H 0.04 0.14 0.21 -0.55 8.40 8.25 1d7kA1 ASP 134 HA -0.48 0.20 0.76 -0.75 4.63 4.36 1d7kA1 ASP 134 HB2 -0.09 -0.01 0.22 -0.04 2.71 2.79 1d7kA1 ASP 134 HB3 -0.12 0.10 -0.06 -0.04 2.70 2.58 1d7kA1 SER 135 H 0.15 0.20 0.21 -0.55 8.46 8.47 1d7kA1 SER 135 HA 0.03 0.24 0.77 -0.75 4.49 4.77 1d7kA1 SER 135 HB2 0.04 -0.05 0.12 -0.04 3.95 4.02 1d7kA1 SER 135 HB3 0.04 0.17 -0.19 -0.04 3.93 3.90 1d7kA1 GLU 136 H 0.05 0.19 0.17 -0.55 8.60 8.47 1d7kA1 GLU 136 HA 0.09 0.17 0.15 -0.75 4.29 3.95 1d7kA1 GLU 136 HB2 0.05 0.11 0.05 -0.04 2.09 2.26 1d7kA1 GLU 136 HB3 0.05 0.02 0.08 -0.04 1.99 2.10 1d7kA1 GLU 136 HG2 0.03 -0.09 0.11 -0.04 2.34 2.35 1d7kA1 GLU 136 HG3 0.03 0.04 -0.21 -0.04 2.34 2.17 1d7kA1 VAL 137 H 0.04 0.06 -0.01 -0.55 8.24 7.78 1d7kA1 VAL 137 HA 0.03 0.13 0.40 -0.75 4.13 3.93 1d7kA1 VAL 137 HB 0.03 -0.05 0.11 -0.04 2.12 2.18 1d7kA1 VAL 137 HG13 0.02 0.02 -0.05 -0.04 0.97 0.92 1d7kA1 VAL 137 HG23 0.02 0.02 0.03 -0.04 0.95 0.98 1d7kA1 GLU 138 H 0.07 0.02 -0.29 -0.55 8.60 7.85 1d7kA1 GLU 138 HA 0.03 0.04 0.30 -0.75 4.29 3.90 1d7kA1 GLU 138 HB2 0.09 -0.09 0.18 -0.04 2.09 2.23 1d7kA1 GLU 138 HB3 0.18 0.03 0.15 -0.04 1.99 2.31 1d7kA1 GLU 138 HG2 0.08 0.14 0.20 -0.04 2.34 2.72 1d7kA1 GLU 138 HG3 0.00 0.01 0.03 -0.04 2.34 2.34 1d7kA1 LEU 139 H 0.06 0.31 -0.18 -0.55 8.37 8.01 1d7kA1 LEU 139 HA -0.17 0.05 0.28 -0.75 4.35 3.77 1d7kA1 LEU 139 HB2 0.01 0.08 0.10 -0.04 1.64 1.79 1d7kA1 LEU 139 HB3 -0.07 0.06 -0.11 -0.04 1.64 1.48 1d7kA1 LEU 139 HG 0.00 -0.05 -0.03 -0.04 1.64 1.52 1d7kA1 LEU 139 HD13 0.09 0.01 -0.11 -0.04 0.93 0.87 1d7kA1 LEU 139 HD23 -0.49 0.02 -0.09 -0.04 0.89 0.29 1d7kA1 MET 140 H 0.01 0.43 -0.08 -0.55 8.47 8.28 1d7kA1 MET 140 HA -0.01 0.06 0.42 -0.75 4.52 4.25 1d7kA1 MET 140 HB2 0.01 0.01 -0.13 -0.04 2.15 2.00 1d7kA1 MET 140 HB3 0.01 -0.02 0.01 -0.04 2.03 1.98 1d7kA1 MET 140 HG2 0.01 0.02 0.02 -0.04 2.63 2.65 1d7kA1 MET 140 HG3 0.02 -0.04 0.24 -0.04 2.56 2.74 1d7kA1 MET 140 HE3 0.01 -0.02 -0.06 -0.04 2.10 2.00 1d7kA1 LYS 141 H 0.00 0.50 -0.07 -0.55 8.42 8.29 1d7kA1 LYS 141 HA 0.01 -0.01 0.56 -0.75 4.32 4.13 1d7kA1 LYS 141 HB2 -0.00 0.14 0.17 -0.04 1.87 2.14 1d7kA1 LYS 141 HB3 0.01 -0.06 0.00 -0.04 1.79 1.70 1d7kA1 LYS 141 HG2 0.01 -0.09 0.05 -0.04 1.46 1.40 1d7kA1 LYS 141 HG3 0.01 0.02 0.04 -0.04 1.46 1.48 1d7kA1 LYS 141 HD2 0.02 -0.08 -0.08 -0.04 1.69 1.51 1d7kA1 LYS 141 HD3 0.02 -0.00 -0.17 -0.04 1.68 1.49 1d7kA1 LYS 141 HE2 0.01 0.05 0.01 -0.04 2.99 3.01 1d7kA1 LYS 141 HE3 0.02 -0.13 0.03 -0.04 2.99 2.87 1d7kA1 VAL 142 H -0.04 0.56 -0.12 -0.55 8.24 8.09 1d7kA1 VAL 142 HA -0.01 -0.03 0.28 -0.75 4.13 3.61 1d7kA1 VAL 142 HB -0.13 0.08 0.08 -0.04 2.12 2.11 1d7kA1 VAL 142 HG13 -0.15 0.03 -0.22 -0.04 0.97 0.59 1d7kA1 VAL 142 HG23 -0.12 0.01 -0.07 -0.04 0.95 0.73 1d7kA1 ALA 143 H -0.04 0.60 -0.09 -0.55 8.40 8.32 1d7kA1 ALA 143 HA -0.02 0.08 0.35 -0.75 4.34 4.00 1d7kA1 ALA 143 HB3 -0.02 0.02 0.16 -0.04 1.41 1.53 1d7kA1 ARG 144 H 0.00 0.28 -0.32 -0.55 8.46 7.87 1d7kA1 ARG 144 HA 0.01 0.05 0.48 -0.75 4.34 4.13 1d7kA1 ARG 144 HB2 0.01 -0.04 0.07 -0.04 1.90 1.89 1d7kA1 ARG 144 HB3 0.01 0.06 0.17 -0.04 1.80 2.01 1d7kA1 ARG 144 HG2 0.01 -0.00 -0.16 -0.04 1.67 1.47 1d7kA1 ARG 144 HG3 0.01 -0.01 0.02 -0.04 1.67 1.65 1d7kA1 ARG 144 HD2 0.01 -0.05 -0.01 -0.04 3.22 3.13 1d7kA1 ARG 144 HD3 0.01 -0.00 0.00 -0.04 3.22 3.19 1d7kA1 ALA 145 H 0.03 0.55 0.08 -0.55 8.40 8.50 1d7kA1 ALA 145 HA 0.02 0.14 0.52 -0.75 4.34 4.27 1d7kA1 ALA 145 HB3 0.04 -0.05 -0.03 -0.04 1.41 1.32 1d7kA1 HIS 146 H 0.08 0.79 -0.11 -0.55 8.41 8.62 1d7kA1 HIS 146 HA -0.01 0.06 0.23 -0.75 4.63 4.17 1d7kA1 HIS 146 HB2 0.01 0.07 -0.11 -0.04 3.26 3.19 1d7kA1 HIS 146 HB3 -0.02 -0.06 0.11 -0.04 3.20 3.18 1d7kA1 HIS 146 HD2 0.05 -0.05 -0.03 -0.04 6.97 6.89 1d7kA1 HIS 146 HE1 0.00 0.01 -0.13 -0.04 7.75 7.59 1d7kA1 PRO 147 HA -0.02 0.06 0.17 -0.51 4.44 4.14 1d7kA1 PRO 147 HB2 0.01 0.01 0.03 -0.04 2.28 2.30 1d7kA1 PRO 147 HB3 0.01 0.24 0.18 -0.04 2.02 2.41 1d7kA1 PRO 147 HG2 0.05 -0.07 0.03 -0.04 2.03 1.99 1d7kA1 PRO 147 HG3 0.03 0.03 0.05 -0.04 2.03 2.10 1d7kA1 PRO 147 HD2 0.08 0.04 -0.08 -0.04 3.68 3.67 1d7kA1 PRO 147 HD3 0.04 0.25 -0.17 -0.04 3.65 3.74 1d7kA1 LYS 148 H 0.12 0.03 -0.33 -0.55 8.42 7.68 1d7kA1 LYS 148 HA -0.01 0.24 0.92 -0.75 4.32 4.71 1d7kA1 LYS 148 HB2 0.08 -0.02 -0.12 -0.04 1.87 1.78 1d7kA1 LYS 148 HB3 0.03 -0.00 0.13 -0.04 1.79 1.90 1d7kA1 LYS 148 HG2 0.07 -0.03 -0.03 -0.04 1.46 1.43 1d7kA1 LYS 148 HG3 0.04 -0.02 -0.01 -0.04 1.46 1.42 1d7kA1 LYS 148 HD2 0.03 -0.07 -0.19 -0.04 1.69 1.42 1d7kA1 LYS 148 HD3 0.03 -0.03 -0.05 -0.04 1.68 1.58 1d7kA1 LYS 148 HE2 0.01 0.19 -0.12 -0.04 2.99 3.03 1d7kA1 LYS 148 HE3 0.01 0.02 -0.09 -0.04 2.99 2.90 1d7kA1 ALA 149 H -0.28 0.41 -0.24 -0.55 8.40 7.74 1d7kA1 ALA 149 HA -0.39 0.02 0.54 -0.75 4.34 3.76 1d7kA1 ALA 149 HB3 -0.55 -0.02 -0.03 -0.04 1.41 0.77 1d7kA1 LYS 150 H -0.11 0.45 0.18 -0.55 8.42 8.38 1d7kA1 LYS 150 HA -0.09 0.27 0.90 -0.75 4.32 4.64 1d7kA1 LYS 150 HB2 -0.02 -0.09 0.08 -0.04 1.87 1.80 1d7kA1 LYS 150 HB3 -0.03 -0.05 0.01 -0.04 1.79 1.68 1d7kA1 LYS 150 HG2 -0.00 0.01 -0.05 -0.04 1.46 1.38 1d7kA1 LYS 150 HG3 0.05 -0.04 -0.02 -0.04 1.46 1.41 1d7kA1 LYS 150 HD2 0.02 -0.06 -0.03 -0.04 1.69 1.58 1d7kA1 LYS 150 HD3 -0.03 0.22 -0.20 -0.04 1.68 1.63 1d7kA1 LYS 150 HE2 0.02 0.07 -0.03 -0.04 2.99 3.00 1d7kA1 LYS 150 HE3 0.04 -0.06 -0.03 -0.04 2.99 2.91 1d7kA1 LEU 151 H -0.17 0.65 0.26 -0.55 8.37 8.56 1d7kA1 LEU 151 HA -0.12 0.31 0.71 -0.75 4.35 4.49 1d7kA1 LEU 151 HB2 -0.33 -0.03 -0.06 -0.04 1.64 1.18 1d7kA1 LEU 151 HB3 -0.28 -0.08 -0.19 -0.04 1.64 1.05 1d7kA1 LEU 151 HG -0.30 0.18 -0.22 -0.04 1.64 1.25 1d7kA1 LEU 151 HD13 -0.75 -0.03 -0.20 -0.04 0.93 -0.09 1d7kA1 LEU 151 HD23 -0.22 -0.00 -0.30 -0.04 0.89 0.33 1d7kA1 VAL 152 H 0.03 0.60 0.27 -0.55 8.24 8.59 1d7kA1 VAL 152 HA -0.05 0.16 0.75 -0.75 4.13 4.23 1d7kA1 VAL 152 HB -0.06 -0.03 -0.20 -0.04 2.12 1.79 1d7kA1 VAL 152 HG13 -0.09 -0.03 -0.53 -0.04 0.97 0.28 1d7kA1 VAL 152 HG23 -0.13 0.02 -0.39 -0.04 0.95 0.40 1d7kA1 LEU 153 H -0.03 0.71 0.27 -0.55 8.37 8.78 1d7kA1 LEU 153 HA -0.52 0.15 0.62 -0.75 4.35 3.85 1d7kA1 LEU 153 HB2 -0.04 0.02 0.04 -0.04 1.64 1.62 1d7kA1 LEU 153 HB3 -0.09 0.04 0.22 -0.04 1.64 1.77 1d7kA1 LEU 153 HG -0.79 -0.04 -0.02 -0.04 1.64 0.75 1d7kA1 LEU 153 HD13 -0.06 -0.01 -0.05 -0.04 0.93 0.77 1d7kA1 LEU 153 HD23 -0.17 -0.01 -0.29 -0.04 0.89 0.39 1d7kA1 ARG 154 H -0.28 0.55 0.40 -0.55 8.46 8.58 1d7kA1 ARG 154 HA -0.05 0.26 0.85 -0.75 4.34 4.64 1d7kA1 ARG 154 HB2 -0.11 0.01 -0.02 -0.04 1.90 1.74 1d7kA1 ARG 154 HB3 -0.12 -0.07 0.09 -0.04 1.80 1.66 1d7kA1 ARG 154 HG2 -0.01 -0.19 -0.21 -0.04 1.67 1.22 1d7kA1 ARG 154 HG3 0.00 0.20 -0.19 -0.04 1.67 1.64 1d7kA1 ARG 154 HD2 -0.09 0.04 -0.22 -0.04 3.22 2.91 1d7kA1 ARG 154 HD3 -0.17 -0.05 -0.16 -0.04 3.22 2.80 1d7kA1 ILE 155 H 0.04 0.63 0.35 -0.55 8.25 8.72 1d7kA1 ILE 155 HA -0.03 0.09 0.95 -0.75 4.18 4.43 1d7kA1 ILE 155 HB -0.00 0.01 0.06 -0.04 1.89 1.92 1d7kA1 ILE 155 HG12 0.15 0.12 0.03 -0.04 1.49 1.75 1d7kA1 ILE 155 HG13 0.07 -0.01 -0.16 -0.04 1.21 1.07 1d7kA1 ILE 155 HG23 0.01 0.02 -0.09 -0.04 0.93 0.83 1d7kA1 ILE 155 HD13 0.02 0.01 -0.14 -0.04 0.88 0.73 1d7kA1 ALA 156 H -0.01 0.57 -0.02 -0.55 8.40 8.39 1d7kA1 ALA 156 HA 0.01 0.06 0.49 -0.75 4.34 4.14 1d7kA1 ALA 156 HB3 -0.02 0.03 -0.05 -0.04 1.41 1.33 1d7kA1 THR 157 H -0.02 0.17 0.16 -0.55 8.28 8.05 1d7kA1 THR 157 HA -0.13 0.24 0.90 -0.75 4.39 4.64 1d7kA1 THR 157 HB -0.16 -0.25 0.11 -0.04 4.32 3.98 1d7kA1 THR 157 HG23 -0.12 0.00 -0.22 -0.04 1.22 0.85 1d7kA1 ASP 158 H -0.14 0.10 0.11 -0.55 8.40 7.91 1d7kA1 ASP 158 HA -0.07 0.15 0.49 -0.75 4.63 4.45 1d7kA1 ASP 158 HB2 -0.12 -0.01 0.20 -0.04 2.71 2.73 1d7kA1 ASP 158 HB3 -0.08 -0.06 0.09 -0.04 2.70 2.61 1d7kA1 ASP 159 H -0.10 0.13 0.04 -0.55 8.40 7.92 1d7kA1 ASP 159 HA -0.06 -0.15 -0.40 -0.75 4.63 3.27 1d7kA1 ASP 159 HB2 -0.06 -0.02 0.06 -0.04 2.71 2.66 1d7kA1 ASP 159 HB3 -0.10 -0.12 0.15 -0.04 2.70 2.59 1d7kA1 SER 160 H -0.04 0.02 -0.08 -0.55 8.46 7.81 1d7kA1 SER 160 HA -0.03 0.05 0.44 -0.75 4.49 4.19 1d7kA1 SER 160 HB2 -0.03 -0.05 0.10 -0.04 3.95 3.94 1d7kA1 SER 160 HB3 -0.02 0.00 -0.04 -0.04 3.93 3.83 1d7kA1 LYS 161 H -0.02 0.08 0.10 -0.55 8.42 8.02 1d7kA1 LYS 161 HA -0.02 0.25 -0.53 -0.75 4.32 3.26 1d7kA1 LYS 161 HB2 -0.02 -0.01 -0.07 -0.04 1.87 1.73 1d7kA1 LYS 161 HB3 -0.03 -0.11 -0.14 -0.04 1.79 1.47 1d7kA1 LYS 161 HG2 -0.02 0.10 -0.04 -0.04 1.46 1.46 1d7kA1 LYS 161 HG3 -0.03 -0.12 0.02 -0.04 1.46 1.29 1d7kA1 LYS 161 HD2 -0.02 -0.05 -0.13 -0.04 1.69 1.45 1d7kA1 LYS 161 HD3 -0.02 0.15 -0.35 -0.04 1.68 1.41 1d7kA1 LYS 161 HE2 -0.02 0.05 0.01 -0.04 2.99 2.98 1d7kA1 LYS 161 HE3 -0.03 0.04 -0.05 -0.04 2.99 2.92 1d7kA1 ALA 162 H -0.03 0.09 0.12 -0.55 8.40 8.03 1d7kA1 ALA 162 HA -0.06 0.19 0.25 -0.75 4.34 3.96 1d7kA1 ALA 162 HB3 -0.11 0.00 0.13 -0.04 1.41 1.39 1d7kA1 VAL 163 H -0.03 0.14 0.19 -0.55 8.24 8.00 1d7kA1 VAL 163 HA -0.02 0.24 0.81 -0.75 4.13 4.40 1d7kA1 VAL 163 HB -0.03 0.04 -0.14 -0.04 2.12 1.96 1d7kA1 VAL 163 HG13 -0.01 -0.00 -0.13 -0.04 0.97 0.78 1d7kA1 VAL 163 HG23 -0.02 -0.04 0.07 -0.04 0.95 0.92 1d7kA1 CYS 164 H -0.02 0.22 0.06 -0.55 8.50 8.22 1d7kA1 CYS 164 HA -0.02 0.11 0.39 -0.75 4.58 4.31 1d7kA1 CYS 164 HB2 -0.02 0.01 0.19 -0.04 2.97 3.12 1d7kA1 CYS 164 HB3 -0.02 0.04 0.03 -0.04 2.97 2.98 1d7kA1 ARG 165 H -0.02 0.28 0.20 -0.55 8.46 8.38 1d7kA1 ARG 165 HA -0.02 0.22 0.96 -0.75 4.34 4.75 1d7kA1 ARG 165 HB2 -0.02 0.01 -0.32 -0.04 1.90 1.54 1d7kA1 ARG 165 HB3 -0.02 0.07 -0.09 -0.04 1.80 1.72 1d7kA1 ARG 165 HG2 -0.02 0.05 0.01 -0.04 1.67 1.68 1d7kA1 ARG 165 HG3 -0.02 -0.12 0.06 -0.04 1.67 1.55 1d7kA1 ARG 165 HD2 -0.02 -0.01 0.13 -0.04 3.22 3.28 1d7kA1 ARG 165 HD3 -0.02 0.17 0.29 -0.04 3.22 3.62 1d7kA1 LEU 166 H -0.02 0.11 0.16 -0.55 8.37 8.07 1d7kA1 LEU 166 HA -0.02 0.04 -0.10 -0.75 4.35 3.52 1d7kA1 LEU 166 HB2 -0.02 0.02 0.03 -0.04 1.64 1.63 1d7kA1 LEU 166 HB3 -0.02 0.02 0.06 -0.04 1.64 1.66 1d7kA1 LEU 166 HG -0.01 -0.01 0.11 -0.04 1.64 1.68 1d7kA1 LEU 166 HD13 -0.02 -0.00 0.06 -0.04 0.93 0.93 1d7kA1 LEU 166 HD23 -0.01 0.01 0.02 -0.04 0.89 0.86 1d7kA1 SER 167 H -0.03 0.09 0.01 -0.55 8.46 7.98 1d7kA1 SER 167 HA -0.03 0.12 0.73 -0.75 4.49 4.56 1d7kA1 SER 167 HB2 -0.05 0.07 0.01 -0.04 3.95 3.94 1d7kA1 SER 167 HB3 -0.03 0.07 0.05 -0.04 3.93 3.98 1d7kA1 VAL 168 H -0.04 0.18 0.14 -0.55 8.24 7.97 1d7kA1 VAL 168 HA -0.05 0.21 0.73 -0.75 4.13 4.26 1d7kA1 VAL 168 HB -0.03 0.03 0.13 -0.04 2.12 2.21 1d7kA1 VAL 168 HG13 -0.01 -0.01 -0.06 -0.04 0.97 0.85 1d7kA1 VAL 168 HG23 -0.02 -0.02 0.10 -0.04 0.95 0.97 1d7kA1 LYS 169 H -0.13 0.15 0.07 -0.55 8.42 7.95 1d7kA1 LYS 169 HA -0.27 0.06 0.09 -0.75 4.32 3.45 1d7kA1 LYS 169 HB2 -0.28 0.01 0.04 -0.04 1.87 1.60 1d7kA1 LYS 169 HB3 -0.44 0.00 0.10 -0.04 1.79 1.41 1d7kA1 LYS 169 HG2 -2.21 -0.01 -0.20 -0.04 1.46 -1.00 1d7kA1 LYS 169 HG3 -0.59 -0.01 0.01 -0.04 1.46 0.83 1d7kA1 LYS 169 HD2 -0.24 0.01 -0.02 -0.04 1.69 1.40 1d7kA1 LYS 169 HD3 -0.38 0.01 -0.04 -0.04 1.68 1.24 1d7kA1 LYS 169 HE2 -0.13 -0.01 -0.04 -0.04 2.99 2.76 1d7kA1 LYS 169 HE3 -0.21 -0.01 -0.03 -0.04 2.99 2.71 1d7kA1 PHE 170 H -0.04 0.12 -0.13 -0.55 8.34 7.74 1d7kA1 PHE 170 HA -0.02 0.19 0.90 -0.75 4.62 4.94 1d7kA1 PHE 170 HB2 0.01 -0.00 -0.10 -0.04 3.15 3.01 1d7kA1 PHE 170 HB3 -0.01 0.00 -0.12 -0.04 3.06 2.89 1d7kA1 PHE 170 HD2 -0.01 0.02 -0.08 -0.04 7.28 7.16 1d7kA1 PHE 170 HE2 -0.01 -0.01 -0.07 -0.04 7.38 7.25 1d7kA1 PHE 170 HZ -0.01 0.01 -0.05 -0.04 7.32 7.24 1d7kA1 GLY 171 H 0.12 0.07 -0.02 -0.55 8.43 8.05 1d7kA1 GLY 171 HA2 0.02 0.15 -0.02 -0.51 4.01 3.66 1d7kA1 GLY 171 HA3 0.05 0.15 0.62 -0.51 4.01 4.32 1d7kA1 ALA 172 H -0.06 0.62 0.41 -0.55 8.40 8.83 1d7kA1 ALA 172 HA -0.03 0.08 0.75 -0.75 4.34 4.39 1d7kA1 ALA 172 HB3 -0.09 0.00 0.08 -0.04 1.41 1.36 1d7kA1 THR 173 H -0.02 0.09 0.21 -0.55 8.28 8.01 1d7kA1 THR 173 HA -0.02 0.19 0.49 -0.75 4.39 4.29 1d7kA1 THR 173 HB -0.02 -0.01 0.18 -0.04 4.32 4.43 1d7kA1 THR 173 HG23 -0.02 0.06 0.08 -0.04 1.22 1.31 1d7kA1 LEU 174 H -0.02 0.21 0.17 -0.55 8.37 8.19 1d7kA1 LEU 174 HA -0.00 0.14 0.39 -0.75 4.35 4.13 1d7kA1 LEU 174 HB2 -0.01 -0.04 0.18 -0.04 1.64 1.72 1d7kA1 LEU 174 HB3 -0.00 0.07 0.07 -0.04 1.64 1.74 1d7kA1 LEU 174 HG -0.02 -0.04 0.12 -0.04 1.64 1.66 1d7kA1 LEU 174 HD13 -0.02 0.02 0.05 -0.04 0.93 0.94 1d7kA1 LEU 174 HD23 -0.01 0.02 0.02 -0.04 0.89 0.87 1d7kA1 ARG 175 H -0.01 0.06 -0.15 -0.55 8.46 7.80 1d7kA1 ARG 175 HA 0.00 0.13 0.24 -0.75 4.34 3.96 1d7kA1 ARG 175 HB2 -0.00 -0.05 0.02 -0.04 1.90 1.83 1d7kA1 ARG 175 HB3 0.00 0.07 0.01 -0.04 1.80 1.85 1d7kA1 ARG 175 HG2 -0.00 0.08 0.03 -0.04 1.67 1.73 1d7kA1 ARG 175 HG3 -0.00 0.05 0.03 -0.04 1.67 1.71 1d7kA1 ARG 175 HD2 -0.01 -0.18 0.06 -0.04 3.22 3.05 1d7kA1 ARG 175 HD3 -0.01 0.10 0.05 -0.04 3.22 3.31 1d7kA1 THR 176 H -0.01 -0.00 -0.19 -0.55 8.28 7.52 1d7kA1 THR 176 HA 0.00 0.07 0.53 -0.75 4.39 4.24 1d7kA1 THR 176 HB -0.02 -0.02 0.19 -0.04 4.32 4.43 1d7kA1 THR 176 HG23 -0.01 0.02 0.05 -0.04 1.22 1.24 1d7kA1 SER 177 H -0.01 0.45 -0.42 -0.55 8.46 7.94 1d7kA1 SER 177 HA -0.04 -0.04 -0.07 -0.75 4.49 3.59 1d7kA1 SER 177 HB2 -0.00 0.16 0.13 -0.04 3.95 4.20 1d7kA1 SER 177 HB3 0.00 -0.01 -0.08 -0.04 3.93 3.80 1d7kA1 ARG 178 H 0.01 0.35 -0.17 -0.55 8.46 8.10 1d7kA1 ARG 178 HA 0.05 0.08 0.61 -0.75 4.34 4.32 1d7kA1 ARG 178 HB2 0.03 0.02 0.13 -0.04 1.90 2.04 1d7kA1 ARG 178 HB3 0.02 0.03 0.15 -0.04 1.80 1.96 1d7kA1 ARG 178 HG2 0.02 -0.02 -0.02 -0.04 1.67 1.62 1d7kA1 ARG 178 HG3 0.04 -0.02 -0.07 -0.04 1.67 1.57 1d7kA1 ARG 178 HD2 0.04 0.00 0.06 -0.04 3.22 3.29 1d7kA1 ARG 178 HD3 0.03 -0.01 0.03 -0.04 3.22 3.23 1d7kA1 LEU 179 H 0.03 0.38 -0.06 -0.55 8.37 8.17 1d7kA1 LEU 179 HA 0.04 0.03 0.55 -0.75 4.35 4.22 1d7kA1 LEU 179 HB2 0.03 0.08 0.15 -0.04 1.64 1.86 1d7kA1 LEU 179 HB3 0.03 -0.06 0.06 -0.04 1.64 1.63 1d7kA1 LEU 179 HG 0.02 0.20 0.14 -0.04 1.64 1.96 1d7kA1 LEU 179 HD13 0.01 -0.04 0.01 -0.04 0.93 0.88 1d7kA1 LEU 179 HD23 0.02 -0.01 0.01 -0.04 0.89 0.87 1d7kA1 LEU 180 H 0.04 0.56 -0.15 -0.55 8.37 8.27 1d7kA1 LEU 180 HA 0.11 -0.03 0.38 -0.75 4.35 4.05 1d7kA1 LEU 180 HB2 0.03 0.16 -0.01 -0.04 1.64 1.78 1d7kA1 LEU 180 HB3 0.22 -0.02 -0.16 -0.04 1.64 1.65 1d7kA1 LEU 180 HG 0.02 0.07 -0.10 -0.04 1.64 1.59 1d7kA1 LEU 180 HD13 -0.17 0.02 -0.26 -0.04 0.93 0.47 1d7kA1 LEU 180 HD23 0.14 -0.03 -0.23 -0.04 0.89 0.72 1d7kA1 LEU 181 H 0.09 0.48 -0.22 -0.55 8.37 8.17 1d7kA1 LEU 181 HA 0.17 0.04 0.45 -0.75 4.35 4.26 1d7kA1 LEU 181 HB2 0.13 0.10 0.16 -0.04 1.64 1.98 1d7kA1 LEU 181 HB3 0.27 0.02 0.03 -0.04 1.64 1.93 1d7kA1 LEU 181 HG 0.07 0.04 0.04 -0.04 1.64 1.75 1d7kA1 LEU 181 HD13 0.09 -0.00 -0.09 -0.04 0.93 0.88 1d7kA1 LEU 181 HD23 -0.00 -0.00 -0.01 -0.04 0.89 0.83 1d7kA1 GLU 182 H 0.09 0.40 -0.08 -0.55 8.60 8.47 1d7kA1 GLU 182 HA 0.07 0.10 0.36 -0.75 4.29 4.06 1d7kA1 GLU 182 HB2 0.05 0.03 0.14 -0.04 2.09 2.27 1d7kA1 GLU 182 HB3 0.03 -0.03 -0.01 -0.04 1.99 1.94 1d7kA1 GLU 182 HG2 0.03 0.01 0.05 -0.04 2.34 2.39 1d7kA1 GLU 182 HG3 0.06 0.06 0.11 -0.04 2.34 2.53 1d7kA1 ARG 183 H 0.08 0.55 -0.15 -0.55 8.46 8.39 1d7kA1 ARG 183 HA 0.04 0.02 0.67 -0.75 4.34 4.32 1d7kA1 ARG 183 HB2 0.05 0.01 0.13 -0.04 1.90 2.05 1d7kA1 ARG 183 HB3 0.08 0.07 0.14 -0.04 1.80 2.04 1d7kA1 ARG 183 HG2 0.05 -0.12 -0.03 -0.04 1.67 1.53 1d7kA1 ARG 183 HG3 0.04 0.03 -0.17 -0.04 1.67 1.52 1d7kA1 ARG 183 HD2 0.03 0.03 0.07 -0.04 3.22 3.31 1d7kA1 ARG 183 HD3 0.03 -0.03 0.01 -0.04 3.22 3.19 1d7kA1 ALA 184 H 0.11 0.59 -0.12 -0.55 8.40 8.43 1d7kA1 ALA 184 HA 0.01 -0.02 0.45 -0.75 4.34 4.03 1d7kA1 ALA 184 HB3 0.04 0.03 -0.01 -0.04 1.41 1.43 1d7kA1 LYS 185 H 0.25 0.54 -0.05 -0.55 8.42 8.61 1d7kA1 LYS 185 HA 0.09 0.06 0.56 -0.75 4.32 4.28 1d7kA1 LYS 185 HB2 -0.00 0.07 0.15 -0.04 1.87 2.05 1d7kA1 LYS 185 HB3 -0.00 0.01 0.16 -0.04 1.79 1.91 1d7kA1 LYS 185 HG2 -0.23 0.15 0.07 -0.04 1.46 1.40 1d7kA1 LYS 185 HG3 -0.13 -0.06 0.03 -0.04 1.46 1.27 1d7kA1 LYS 185 HD2 -0.25 -0.04 0.07 -0.04 1.69 1.43 1d7kA1 LYS 185 HD3 -1.36 -0.04 -0.05 -0.04 1.68 0.19 1d7kA1 LYS 185 HE2 -0.38 0.20 0.06 -0.04 2.99 2.83 1d7kA1 LYS 185 HE3 -0.21 -0.08 0.03 -0.04 2.99 2.68 1d7kA1 GLU 186 H 0.04 0.36 -0.30 -0.55 8.60 8.16 1d7kA1 GLU 186 HA 0.00 0.08 0.42 -0.75 4.29 4.04 1d7kA1 GLU 186 HB2 0.01 -0.04 0.11 -0.04 2.09 2.13 1d7kA1 GLU 186 HB3 0.02 0.08 0.26 -0.04 1.99 2.31 1d7kA1 GLU 186 HG2 0.01 0.02 -0.11 -0.04 2.34 2.22 1d7kA1 GLU 186 HG3 0.01 -0.04 0.07 -0.04 2.34 2.34 1d7kA1 LEU 187 H 0.03 0.41 -0.10 -0.55 8.37 8.16 1d7kA1 LEU 187 HA 0.01 0.08 0.72 -0.75 4.35 4.40 1d7kA1 LEU 187 HB2 -0.01 0.04 0.10 -0.04 1.64 1.73 1d7kA1 LEU 187 HB3 -0.01 -0.03 0.14 -0.04 1.64 1.70 1d7kA1 LEU 187 HG 0.01 -0.01 -0.02 -0.04 1.64 1.58 1d7kA1 LEU 187 HD13 -0.01 -0.02 -0.11 -0.04 0.93 0.75 1d7kA1 LEU 187 HD23 0.00 -0.02 -0.01 -0.04 0.89 0.83 1d7kA1 ASN 188 H 0.02 0.36 -0.55 -0.55 8.53 7.81 1d7kA1 ASN 188 HA 0.03 0.04 0.23 -0.75 4.76 4.30 1d7kA1 ASN 188 HB2 0.01 0.07 -0.20 -0.04 2.88 2.72 1d7kA1 ASN 188 HB3 0.01 -0.07 0.15 -0.04 2.79 2.84 1d7kA1 ASN 188 HD21 -0.00 -0.06 0.00 -0.04 7.03 6.93 1d7kA1 ASN 188 HD22 0.00 -0.03 -0.11 -0.04 7.74 7.57 1d7kA1 ILE 189 H 0.06 0.51 -0.12 -0.55 8.25 8.15 1d7kA1 ILE 189 HA -0.02 0.26 0.79 -0.75 4.18 4.45 1d7kA1 ILE 189 HB -0.07 -0.12 -0.02 -0.04 1.89 1.64 1d7kA1 ILE 189 HG12 -0.06 0.17 -0.06 -0.04 1.49 1.50 1d7kA1 ILE 189 HG13 -0.03 0.18 -0.33 -0.04 1.21 0.99 1d7kA1 ILE 189 HG23 -0.21 -0.02 -0.25 -0.04 0.93 0.41 1d7kA1 ILE 189 HD13 -0.10 -0.08 -0.06 -0.04 0.88 0.61 1d7kA1 ASP 190 H -0.04 0.32 0.13 -0.55 8.40 8.26 1d7kA1 ASP 190 HA 0.15 0.10 0.56 -0.75 4.63 4.69 1d7kA1 ASP 190 HB2 0.02 0.06 0.09 -0.04 2.71 2.85 1d7kA1 ASP 190 HB3 -0.04 0.04 0.18 -0.04 2.70 2.85 1d7kA1 VAL 191 H -0.84 0.24 0.12 -0.55 8.24 7.21 1d7kA1 VAL 191 HA -0.29 0.15 0.91 -0.75 4.13 4.14 1d7kA1 VAL 191 HB -1.34 0.01 0.16 -0.04 2.12 0.91 1d7kA1 VAL 191 HG13 -0.17 -0.03 -0.07 -0.04 0.97 0.66 1d7kA1 VAL 191 HG23 -0.35 0.01 -0.12 -0.04 0.95 0.45 1d7kA1 VAL 192 H -0.21 0.50 0.18 -0.55 8.24 8.17 1d7kA1 VAL 192 HA -0.18 0.24 0.83 -0.75 4.13 4.26 1d7kA1 VAL 192 HB -0.45 -0.06 0.14 -0.04 2.12 1.71 1d7kA1 VAL 192 HG13 0.05 0.03 -0.12 -0.04 0.97 0.89 1d7kA1 VAL 192 HG23 -0.22 0.01 -0.24 -0.04 0.95 0.46 1d7kA1 GLY 193 H -0.23 0.29 0.16 -0.55 8.43 8.10 1d7kA1 GLY 193 HA2 -0.48 0.03 0.29 -0.51 4.01 3.35 1d7kA1 GLY 193 HA3 -0.25 0.24 0.67 -0.51 4.01 4.16 1d7kA1 VAL 194 H 0.08 0.63 0.38 -0.55 8.24 8.78 1d7kA1 VAL 194 HA 0.00 0.17 1.02 -0.75 4.13 4.56 1d7kA1 VAL 194 HB 0.28 -0.01 0.09 -0.04 2.12 2.43 1d7kA1 VAL 194 HG13 0.13 -0.01 -0.05 -0.04 0.97 1.00 1d7kA1 VAL 194 HG23 0.18 -0.01 -0.14 -0.04 0.95 0.93 1d7kA1 SER 195 H -0.02 0.64 0.27 -0.55 8.46 8.81 1d7kA1 SER 195 HA -0.15 0.35 1.08 -0.75 4.49 5.02 1d7kA1 SER 195 HB2 -0.14 0.00 0.02 -0.04 3.95 3.79 1d7kA1 SER 195 HB3 -0.11 -0.01 -0.25 -0.04 3.93 3.51 1d7kA1 PHE 196 H -0.48 0.54 0.30 -0.55 8.34 8.15 1d7kA1 PHE 196 HA -0.01 0.14 0.50 -0.75 4.62 4.50 1d7kA1 PHE 196 HB2 -0.04 -0.04 -0.02 -0.04 3.15 3.00 1d7kA1 PHE 196 HB3 -0.03 0.10 -0.04 -0.04 3.06 3.05 1d7kA1 PHE 196 HD2 -0.06 -0.05 -0.36 -0.04 7.28 6.77 1d7kA1 PHE 196 HE2 -0.01 0.02 -0.14 -0.04 7.38 7.21 1d7kA1 PHE 196 HZ 0.13 0.02 -0.05 -0.04 7.32 7.39 1d7kA1 HIS 197 H 0.23 0.28 0.02 -0.55 8.41 8.40 1d7kA1 HIS 197 HA 0.04 0.11 0.63 -0.75 4.63 4.66 1d7kA1 HIS 197 HB2 -0.01 0.05 -0.16 -0.04 3.26 3.10 1d7kA1 HIS 197 HB3 0.03 0.04 0.03 -0.04 3.20 3.26 1d7kA1 HIS 197 HD2 0.04 0.04 -0.14 -0.04 6.97 6.87 1d7kA1 HIS 197 HE1 0.06 -0.13 -0.20 -0.04 7.75 7.43 1d7kA1 VAL 198 H -0.13 0.25 0.05 -0.55 8.24 7.86 1d7kA1 VAL 198 HA -0.24 0.00 0.53 -0.75 4.13 3.66 1d7kA1 VAL 198 HB -0.56 0.07 0.15 -0.04 2.12 1.75 1d7kA1 VAL 198 HG13 -0.37 -0.02 -0.06 -0.04 0.97 0.48 1d7kA1 VAL 198 HG23 -0.89 -0.00 -0.06 -0.04 0.95 -0.04 1d7kA1 GLY 199 H -0.43 0.28 0.11 -0.55 8.43 7.85 1d7kA1 GLY 199 HA2 -0.42 -0.04 0.21 -0.51 4.01 3.25 1d7kA1 GLY 199 HA3 -0.30 0.23 0.53 -0.51 4.01 3.96 1d7kA1 SER 200 H 0.01 0.16 0.17 -0.55 8.46 8.25 1d7kA1 SER 200 HA 0.05 0.26 -0.11 -0.75 4.49 3.93 1d7kA1 SER 200 HB2 0.10 0.06 0.08 -0.04 3.95 4.15 1d7kA1 SER 200 HB3 0.12 -0.11 0.06 -0.04 3.93 3.96 1d7kA1 GLY 201 H 0.01 -0.04 -0.15 -0.55 8.43 7.70 1d7kA1 GLY 201 HA2 0.04 0.21 0.80 -0.51 4.01 4.55 1d7kA1 GLY 201 HA3 0.02 0.02 0.31 -0.51 4.01 3.85 1d7kA1 CYS 202 H -0.04 0.27 -0.17 -0.55 8.50 8.01 1d7kA1 CYS 202 HA -0.03 -0.08 0.57 -0.75 4.58 4.28 1d7kA1 CYS 202 HB2 -0.08 -0.03 0.01 -0.04 2.97 2.82 1d7kA1 CYS 202 HB3 0.03 0.14 -0.03 -0.04 2.97 3.08 1d7kA1 THR 203 H -0.00 0.12 0.16 -0.55 8.28 8.01 1d7kA1 THR 203 HA 0.03 0.15 0.64 -0.75 4.39 4.45 1d7kA1 THR 203 HB 0.00 0.02 0.14 -0.04 4.32 4.44 1d7kA1 THR 203 HG23 0.00 -0.03 -0.08 -0.04 1.22 1.08 1d7kA1 ASP 204 H 0.02 0.09 -0.06 -0.55 8.40 7.90 1d7kA1 ASP 204 HA 0.03 0.25 0.62 -0.75 4.63 4.78 1d7kA1 ASP 204 HB2 0.00 0.07 -0.05 -0.04 2.71 2.70 1d7kA1 ASP 204 HB3 -0.00 -0.10 0.17 -0.04 2.70 2.73 1d7kA1 PRO 205 HA 0.26 0.06 0.41 -0.51 4.44 4.66 1d7kA1 PRO 205 HB2 0.04 0.07 0.08 -0.04 2.28 2.42 1d7kA1 PRO 205 HB3 0.05 0.05 0.11 -0.04 2.02 2.18 1d7kA1 PRO 205 HG2 0.03 0.05 0.06 -0.04 2.03 2.12 1d7kA1 PRO 205 HG3 0.03 0.11 0.01 -0.04 2.03 2.13 1d7kA1 PRO 205 HD2 0.03 0.08 0.22 -0.04 3.68 3.98 1d7kA1 PRO 205 HD3 0.05 0.32 0.15 -0.04 3.65 4.12 1d7kA1 GLU 206 H 0.04 0.12 -0.36 -0.55 8.60 7.87 1d7kA1 GLU 206 HA 0.05 0.15 0.42 -0.75 4.29 4.16 1d7kA1 GLU 206 HB2 0.01 -0.00 0.03 -0.04 2.09 2.08 1d7kA1 GLU 206 HB3 0.00 0.00 0.02 -0.04 1.99 1.97 1d7kA1 GLU 206 HG2 0.02 0.01 0.02 -0.04 2.34 2.34 1d7kA1 GLU 206 HG3 0.01 0.04 0.01 -0.04 2.34 2.36 1d7kA1 THR 207 H 0.00 0.43 -0.16 -0.55 8.28 8.01 1d7kA1 THR 207 HA -0.10 0.03 0.47 -0.75 4.39 4.03 1d7kA1 THR 207 HB -0.22 0.06 0.03 -0.04 4.32 4.16 1d7kA1 THR 207 HG23 -0.19 -0.01 0.10 -0.04 1.22 1.09 1d7kA1 PHE 208 H 0.18 0.37 -0.28 -0.55 8.34 8.06 1d7kA1 PHE 208 HA -0.08 0.03 0.39 -0.75 4.62 4.20 1d7kA1 PHE 208 HB2 0.02 0.27 0.18 -0.04 3.15 3.58 1d7kA1 PHE 208 HB3 0.07 0.02 0.08 -0.04 3.06 3.20 1d7kA1 PHE 208 HD2 0.13 0.01 0.04 -0.04 7.28 7.42 1d7kA1 PHE 208 HE2 -0.02 0.11 -0.05 -0.04 7.38 7.38 1d7kA1 PHE 208 HZ -0.50 0.01 -0.10 -0.04 7.32 6.69 1d7kA1 VAL 209 H 0.07 0.28 -0.32 -0.55 8.24 7.73 1d7kA1 VAL 209 HA 0.10 0.07 -0.11 -0.75 4.13 3.43 1d7kA1 VAL 209 HB 0.04 0.08 0.22 -0.04 2.12 2.42 1d7kA1 VAL 209 HG13 0.12 -0.00 -0.04 -0.04 0.97 1.00 1d7kA1 VAL 209 HG23 0.08 0.03 0.01 -0.04 0.95 1.02 1d7kA1 GLN 210 H -0.06 0.54 0.05 -0.55 8.47 8.45 1d7kA1 GLN 210 HA -0.11 0.03 0.44 -0.75 4.36 3.97 1d7kA1 GLN 210 HB2 -0.07 -0.00 0.08 -0.04 2.15 2.11 1d7kA1 GLN 210 HB3 -0.13 0.06 0.07 -0.04 2.02 1.98 1d7kA1 GLN 210 HG2 -0.09 -0.04 -0.04 -0.04 2.40 2.19 1d7kA1 GLN 210 HG3 -0.13 0.00 -0.17 -0.04 2.39 2.05 1d7kA1 GLN 210 HE21 -0.06 0.02 0.00 -0.04 6.97 6.89 1d7kA1 GLN 210 HE22 -0.09 -0.02 0.01 -0.04 7.69 7.55 1d7kA1 ALA 211 H -0.31 0.42 -0.30 -0.55 8.40 7.67 1d7kA1 ALA 211 HA -0.42 0.04 0.57 -0.75 4.34 3.78 1d7kA1 ALA 211 HB3 -1.43 0.01 0.06 -0.04 1.41 0.01 1d7kA1 ILE 212 H -0.22 0.67 -0.03 -0.55 8.25 8.12 1d7kA1 ILE 212 HA 0.14 0.02 0.39 -0.75 4.18 3.98 1d7kA1 ILE 212 HB 0.07 0.11 0.11 -0.04 1.89 2.13 1d7kA1 ILE 212 HG12 0.33 -0.02 -0.05 -0.04 1.49 1.71 1d7kA1 ILE 212 HG13 0.28 -0.01 0.05 -0.04 1.21 1.49 1d7kA1 ILE 212 HG23 0.27 -0.00 -0.20 -0.04 0.93 0.95 1d7kA1 ILE 212 HD13 0.23 -0.02 -0.11 -0.04 0.88 0.94 1d7kA1 SER 213 H -0.30 0.47 -0.12 -0.55 8.46 7.96 1d7kA1 SER 213 HA -1.00 0.07 0.41 -0.75 4.49 3.21 1d7kA1 SER 213 HB2 -0.66 0.03 0.10 -0.04 3.95 3.38 1d7kA1 SER 213 HB3 -0.28 0.07 0.19 -0.04 3.93 3.88 1d7kA1 ASP 214 H -0.20 0.54 -0.10 -0.55 8.40 8.10 1d7kA1 ASP 214 HA -0.08 -0.03 0.64 -0.75 4.63 4.41 1d7kA1 ASP 214 HB2 -0.15 0.13 0.20 -0.04 2.71 2.86 1d7kA1 ASP 214 HB3 -0.06 -0.08 0.05 -0.04 2.70 2.57 1d7kA1 ALA 215 H -0.02 0.55 -0.31 -0.55 8.40 8.07 1d7kA1 ALA 215 HA 0.15 -0.04 0.30 -0.75 4.34 3.99 1d7kA1 ALA 215 HB3 0.21 0.04 0.02 -0.04 1.41 1.64 1d7kA1 ARG 216 H 0.01 0.48 -0.14 -0.55 8.46 8.27 1d7kA1 ARG 216 HA -0.11 0.05 0.55 -0.75 4.34 4.07 1d7kA1 ARG 216 HB2 -0.65 0.09 0.10 -0.04 1.90 1.40 1d7kA1 ARG 216 HB3 -0.25 0.06 0.19 -0.04 1.80 1.76 1d7kA1 ARG 216 HG2 -0.01 -0.04 0.02 -0.04 1.67 1.60 1d7kA1 ARG 216 HG3 -0.08 -0.09 -0.20 -0.04 1.67 1.26 1d7kA1 ARG 216 HD2 -0.67 0.34 0.16 -0.04 3.22 3.01 1d7kA1 ARG 216 HD3 -0.16 -0.03 0.07 -0.04 3.22 3.05 1d7kA1 CYS 217 H -0.03 0.44 -0.17 -0.55 8.50 8.19 1d7kA1 CYS 217 HA 0.03 0.04 0.54 -0.75 4.58 4.43 1d7kA1 CYS 217 HB2 -0.02 0.01 0.15 -0.04 2.97 3.07 1d7kA1 CYS 217 HB3 -0.01 0.15 0.25 -0.04 2.97 3.33 1d7kA1 VAL 218 H 0.11 0.50 -0.16 -0.55 8.24 8.15 1d7kA1 VAL 218 HA 0.09 -0.03 0.43 -0.75 4.13 3.86 1d7kA1 VAL 218 HB 0.16 0.15 0.11 -0.04 2.12 2.50 1d7kA1 VAL 218 HG13 0.06 -0.01 -0.11 -0.04 0.97 0.87 1d7kA1 VAL 218 HG23 0.04 0.02 -0.02 -0.04 0.95 0.95 1d7kA1 PHE 219 H 0.43 0.61 -0.04 -0.55 8.34 8.79 1d7kA1 PHE 219 HA 0.10 -0.03 0.53 -0.75 4.62 4.47 1d7kA1 PHE 219 HB2 0.14 0.10 0.18 -0.04 3.15 3.52 1d7kA1 PHE 219 HB3 0.11 0.00 -0.07 -0.04 3.06 3.07 1d7kA1 PHE 219 HD2 0.20 0.06 -0.04 -0.04 7.28 7.46 1d7kA1 PHE 219 HE2 0.10 0.00 -0.18 -0.04 7.38 7.27 1d7kA1 PHE 219 HZ -0.06 -0.00 -0.64 -0.04 7.32 6.57 1d7kA1 ASP 220 H 0.17 0.53 -0.22 -0.55 8.40 8.33 1d7kA1 ASP 220 HA 0.11 0.06 0.49 -0.75 4.63 4.54 1d7kA1 ASP 220 HB2 0.06 0.07 0.14 -0.04 2.71 2.94 1d7kA1 ASP 220 HB3 0.05 -0.07 0.04 -0.04 2.70 2.68 1d7kA1 MET 221 H 0.09 0.51 0.00 -0.55 8.47 8.53 1d7kA1 MET 221 HA 0.06 0.00 0.55 -0.75 4.52 4.37 1d7kA1 MET 221 HB2 0.07 0.06 0.11 -0.04 2.15 2.35 1d7kA1 MET 221 HB3 0.06 -0.06 0.07 -0.04 2.03 2.06 1d7kA1 MET 221 HG2 0.04 -0.06 0.05 -0.04 2.63 2.62 1d7kA1 MET 221 HG3 0.05 0.22 0.09 -0.04 2.56 2.88 1d7kA1 MET 221 HE3 0.05 0.02 -0.08 -0.04 2.10 2.05 1d7kA1 GLY 222 H 0.10 0.72 -0.12 -0.55 8.43 8.59 1d7kA1 GLY 222 HA2 0.23 -0.08 0.42 -0.51 4.01 4.06 1d7kA1 GLY 222 HA3 0.12 0.12 0.28 -0.51 4.01 4.01 1d7kA1 ALA 223 H 0.10 0.44 -0.09 -0.55 8.40 8.30 1d7kA1 ALA 223 HA 0.06 0.17 0.54 -0.75 4.34 4.35 1d7kA1 ALA 223 HB3 0.07 0.02 0.14 -0.04 1.41 1.59 1d7kA1 GLU 224 H 0.05 0.43 -0.23 -0.55 8.60 8.32 1d7kA1 GLU 224 HA 0.02 -0.03 0.35 -0.75 4.29 3.88 1d7kA1 GLU 224 HB2 0.04 0.16 0.21 -0.04 2.09 2.45 1d7kA1 GLU 224 HB3 0.02 -0.09 0.02 -0.04 1.99 1.89 1d7kA1 GLU 224 HG2 0.02 -0.06 0.06 -0.04 2.34 2.32 1d7kA1 GLU 224 HG3 0.04 0.20 0.11 -0.04 2.34 2.64 1d7kA1 VAL 225 H 0.03 0.35 -0.15 -0.55 8.24 7.92 1d7kA1 VAL 225 HA -0.04 0.20 1.06 -0.75 4.13 4.59 1d7kA1 VAL 225 HB -0.08 -0.03 0.17 -0.04 2.12 2.15 1d7kA1 VAL 225 HG13 0.01 -0.03 -0.04 -0.04 0.97 0.88 1d7kA1 VAL 225 HG23 0.04 0.01 -0.04 -0.04 0.95 0.92 1d7kA1 GLY 226 H -0.05 0.40 -0.21 -0.55 8.43 8.02 1d7kA1 GLY 226 HA2 -0.08 0.03 0.29 -0.51 4.01 3.74 1d7kA1 GLY 226 HA3 -0.19 0.10 0.73 -0.51 4.01 4.13 1d7kA1 PHE 227 H -0.11 0.34 0.02 -0.55 8.34 8.04 1d7kA1 PHE 227 HA -0.01 0.12 0.85 -0.75 4.62 4.83 1d7kA1 PHE 227 HB2 -0.03 -0.10 0.01 -0.04 3.15 2.99 1d7kA1 PHE 227 HB3 -0.05 0.10 -0.07 -0.04 3.06 3.00 1d7kA1 PHE 227 HD2 -0.01 -0.01 0.07 -0.04 7.28 7.29 1d7kA1 PHE 227 HE2 -0.01 0.09 0.07 -0.04 7.38 7.49 1d7kA1 PHE 227 HZ -0.02 0.03 -0.06 -0.04 7.32 7.23 1d7kA1 SER 228 H 0.14 0.17 0.01 -0.55 8.46 8.23 1d7kA1 SER 228 HA 0.08 0.18 0.97 -0.75 4.49 4.96 1d7kA1 SER 228 HB2 0.09 -0.03 0.15 -0.04 3.95 4.12 1d7kA1 SER 228 HB3 0.10 0.03 0.08 -0.04 3.93 4.09 1d7kA1 MET 229 H -0.03 0.19 -0.03 -0.55 8.47 8.05 1d7kA1 MET 229 HA -0.20 0.05 0.16 -0.75 4.52 3.78 1d7kA1 MET 229 HB2 -0.79 0.01 0.03 -0.04 2.15 1.36 1d7kA1 MET 229 HB3 -1.12 -0.05 -0.19 -0.04 2.03 0.64 1d7kA1 MET 229 HG2 -0.29 0.10 -0.28 -0.04 2.63 2.12 1d7kA1 MET 229 HG3 -0.13 0.01 -0.14 -0.04 2.56 2.26 1d7kA1 MET 229 HE3 -0.06 -0.00 -0.02 -0.04 2.10 1.98 1d7kA1 TYR 230 H -0.32 0.39 0.37 -0.55 8.29 8.18 1d7kA1 TYR 230 HA 0.22 0.14 0.65 -0.75 4.56 4.82 1d7kA1 TYR 230 HB2 0.08 0.06 0.03 -0.04 3.06 3.19 1d7kA1 TYR 230 HB3 0.05 0.08 -0.12 -0.04 2.98 2.96 1d7kA1 TYR 230 HD2 0.02 0.03 -0.07 -0.04 7.15 7.08 1d7kA1 TYR 230 HE2 -0.00 -0.02 -0.03 -0.04 6.85 6.75 1d7kA1 LEU 231 H -0.49 0.42 0.37 -0.55 8.37 8.13 1d7kA1 LEU 231 HA -0.05 0.34 0.96 -0.75 4.35 4.84 1d7kA1 LEU 231 HB2 -0.77 0.03 -0.03 -0.04 1.64 0.82 1d7kA1 LEU 231 HB3 -0.39 -0.12 -0.05 -0.04 1.64 1.03 1d7kA1 LEU 231 HG -0.10 0.20 -0.01 -0.04 1.64 1.68 1d7kA1 LEU 231 HD13 -0.03 0.01 -0.11 -0.04 0.93 0.76 1d7kA1 LEU 231 HD23 -0.17 -0.05 -0.34 -0.04 0.89 0.30 1d7kA1 LEU 232 H -0.02 0.72 0.33 -0.55 8.37 8.86 1d7kA1 LEU 232 HA -0.03 0.17 1.04 -0.75 4.35 4.78 1d7kA1 LEU 232 HB2 -0.63 0.02 -0.04 -0.04 1.64 0.94 1d7kA1 LEU 232 HB3 -0.33 0.03 0.06 -0.04 1.64 1.36 1d7kA1 LEU 232 HG -0.23 -0.05 -0.44 -0.04 1.64 0.88 1d7kA1 LEU 232 HD13 -0.22 0.01 -0.08 -0.04 0.93 0.60 1d7kA1 LEU 232 HD23 -0.73 -0.00 -0.11 -0.04 0.89 0.00 1d7kA1 ASP 233 H -0.14 0.65 0.28 -0.55 8.40 8.65 1d7kA1 ASP 233 HA -0.13 0.32 0.99 -0.75 4.63 5.05 1d7kA1 ASP 233 HB2 -0.17 0.06 -0.19 -0.04 2.71 2.37 1d7kA1 ASP 233 HB3 -0.16 -0.01 0.10 -0.04 2.70 2.59 1d7kA1 ILE 234 H -0.09 0.72 0.32 -0.55 8.25 8.65 1d7kA1 ILE 234 HA -1.26 0.11 0.72 -0.75 4.18 3.00 1d7kA1 ILE 234 HB 0.20 -0.09 0.11 -0.04 1.89 2.07 1d7kA1 ILE 234 HG12 0.12 0.30 0.03 -0.04 1.49 1.90 1d7kA1 ILE 234 HG13 0.34 -0.05 -0.21 -0.04 1.21 1.25 1d7kA1 ILE 234 HG23 0.02 0.02 -0.12 -0.04 0.93 0.81 1d7kA1 ILE 234 HD13 0.18 -0.01 -0.10 -0.04 0.88 0.90 1d7kA1 GLY 235 H -0.06 0.03 -0.12 -0.55 8.43 7.73 1d7kA1 GLY 235 HA2 0.04 0.01 0.23 -0.51 4.01 3.78 1d7kA1 GLY 235 HA3 0.09 0.16 0.18 -0.51 4.01 3.94 1d7kA1 GLY 236 H 0.60 0.09 0.15 -0.55 8.43 8.72 1d7kA1 GLY 236 HA2 0.46 0.16 0.73 -0.51 4.01 4.86 1d7kA1 GLY 236 HA3 0.33 0.09 0.24 -0.51 4.01 4.16 1d7kA1 GLY 237 H 0.27 0.08 0.10 -0.55 8.43 8.33 1d7kA1 GLY 237 HA2 0.08 -0.05 0.22 -0.51 4.01 3.74 1d7kA1 GLY 237 HA3 -0.09 0.23 0.76 -0.51 4.01 4.40 1d7kA1 PHE 238 H 0.20 -0.01 -0.13 -0.55 8.34 7.84 1d7kA1 PHE 238 HA 0.26 0.17 0.22 -0.75 4.62 4.51 1d7kA1 PHE 238 HB2 0.34 -0.11 0.02 -0.04 3.15 3.36 1d7kA1 PHE 238 HB3 0.43 0.10 0.03 -0.04 3.06 3.57 1d7kA1 PHE 238 HD2 0.21 -0.08 -0.03 -0.04 7.28 7.34 1d7kA1 PHE 238 HE2 -0.02 0.11 -0.10 -0.04 7.38 7.33 1d7kA1 PHE 238 HZ 0.15 0.07 -0.14 -0.04 7.32 7.36 1d7kA1 PRO 239 HA 0.21 0.04 0.54 -0.51 4.44 4.72 1d7kA1 PRO 239 HB2 0.17 0.02 0.08 -0.04 2.28 2.51 1d7kA1 PRO 239 HB3 0.17 0.14 0.15 -0.04 2.02 2.44 1d7kA1 PRO 239 HG2 0.32 -0.12 0.12 -0.04 2.03 2.30 1d7kA1 PRO 239 HG3 0.23 0.27 0.09 -0.04 2.03 2.57 1d7kA1 PRO 239 HD2 0.51 -0.00 0.15 -0.04 3.68 4.30 1d7kA1 PRO 239 HD3 0.26 0.26 0.13 -0.04 3.65 4.26 1d7kA1 GLY 240 H 0.14 0.15 0.10 -0.55 8.43 8.27 1d7kA1 GLY 240 HA2 -0.03 0.24 0.68 -0.51 4.01 4.40 1d7kA1 GLY 240 HA3 0.06 -0.03 0.23 -0.51 4.01 3.76 1d7kA1 SER 241 H 0.09 0.27 -0.14 -0.55 8.46 8.13 1d7kA1 SER 241 HA 0.02 0.19 0.66 -0.75 4.49 4.61 1d7kA1 SER 241 HB2 0.06 -0.04 0.07 -0.04 3.95 4.00 1d7kA1 SER 241 HB3 0.06 0.06 -0.15 -0.04 3.93 3.86 1d7kA1 GLU 242 H 0.05 0.18 0.11 -0.55 8.60 8.39 1d7kA1 GLU 242 HA 0.07 0.10 0.19 -0.75 4.29 3.90 1d7kA1 GLU 242 HB2 0.04 0.00 0.13 -0.04 2.09 2.23 1d7kA1 GLU 242 HB3 0.05 0.06 0.15 -0.04 1.99 2.21 1d7kA1 GLU 242 HG2 0.04 -0.01 0.02 -0.04 2.34 2.35 1d7kA1 GLU 242 HG3 0.05 0.04 0.03 -0.04 2.34 2.42 1d7kA1 ASP 243 H 0.07 0.02 -0.68 -0.55 8.40 7.26 1d7kA1 ASP 243 HA 0.05 0.16 0.32 -0.75 4.63 4.41 1d7kA1 ASP 243 HB2 0.06 -0.11 0.01 -0.04 2.71 2.63 1d7kA1 ASP 243 HB3 0.08 0.04 0.10 -0.04 2.70 2.87 1d7kA1 VAL 244 H 0.07 0.51 -0.00 -0.55 8.24 8.27 1d7kA1 VAL 244 HA 0.07 0.14 0.70 -0.75 4.13 4.29 1d7kA1 VAL 244 HB 0.09 -0.02 0.04 -0.04 2.12 2.19 1d7kA1 VAL 244 HG13 0.11 -0.03 -0.18 -0.04 0.97 0.82 1d7kA1 VAL 244 HG23 0.11 -0.01 -0.31 -0.04 0.95 0.70 1d7kA1 LYS 245 H 0.05 0.16 0.12 -0.55 8.42 8.20 1d7kA1 LYS 245 HA 0.04 0.06 0.53 -0.75 4.32 4.20 1d7kA1 LYS 245 HB2 0.03 -0.00 0.17 -0.04 1.87 2.03 1d7kA1 LYS 245 HB3 0.04 0.03 0.13 -0.04 1.79 1.94 1d7kA1 LYS 245 HG2 0.03 -0.00 -0.01 -0.04 1.46 1.43 1d7kA1 LYS 245 HG3 0.02 -0.00 0.09 -0.04 1.46 1.52 1d7kA1 LYS 245 HD2 0.01 -0.00 0.04 -0.04 1.69 1.70 1d7kA1 LYS 245 HD3 0.02 0.02 0.04 -0.04 1.68 1.72 1d7kA1 LYS 245 HE2 0.01 -0.01 0.02 -0.04 2.99 2.97 1d7kA1 LYS 245 HE3 0.01 -0.01 0.02 -0.04 2.99 2.97 1d7kA1 LEU 246 H 0.07 0.10 -0.13 -0.55 8.37 7.86 1d7kA1 LEU 246 HA 0.05 0.12 0.64 -0.75 4.35 4.40 1d7kA1 LEU 246 HB2 0.05 0.02 0.02 -0.04 1.64 1.69 1d7kA1 LEU 246 HB3 0.08 0.04 0.13 -0.04 1.64 1.85 1d7kA1 LEU 246 HG 0.07 0.02 -0.21 -0.04 1.64 1.48 1d7kA1 LEU 246 HD13 0.04 0.01 -0.02 -0.04 0.93 0.91 1d7kA1 LEU 246 HD23 0.08 0.02 -0.26 -0.04 0.89 0.69 1d7kA1 LYS 247 H 0.06 0.15 0.15 -0.55 8.42 8.23 1d7kA1 LYS 247 HA 0.14 0.19 0.39 -0.75 4.32 4.28 1d7kA1 LYS 247 HB2 0.07 -0.10 0.02 -0.04 1.87 1.81 1d7kA1 LYS 247 HB3 0.11 -0.07 0.07 -0.04 1.79 1.86 1d7kA1 LYS 247 HG2 0.08 0.12 -0.20 -0.04 1.46 1.42 1d7kA1 LYS 247 HG3 0.06 0.09 0.09 -0.04 1.46 1.66 1d7kA1 LYS 247 HD2 0.05 -0.07 0.05 -0.04 1.69 1.68 1d7kA1 LYS 247 HD3 0.07 -0.05 0.06 -0.04 1.68 1.72 1d7kA1 LYS 247 HE2 0.05 0.20 0.14 -0.04 2.99 3.34 1d7kA1 LYS 247 HE3 0.04 0.01 0.10 -0.04 2.99 3.10 1d7kA1 PHE 248 H 0.29 0.18 0.12 -0.55 8.34 8.37 1d7kA1 PHE 248 HA 0.10 0.09 0.22 -0.75 4.62 4.28 1d7kA1 PHE 248 HB2 0.19 0.12 0.13 -0.04 3.15 3.55 1d7kA1 PHE 248 HB3 0.09 -0.06 0.17 -0.04 3.06 3.22 1d7kA1 PHE 248 HD2 0.04 -0.05 -0.02 -0.04 7.28 7.22 1d7kA1 PHE 248 HE2 -0.63 0.05 -0.12 -0.04 7.38 6.64 1d7kA1 PHE 248 HZ -1.14 0.09 -0.07 -0.04 7.32 6.16 1d7kA1 GLU 249 H 0.08 0.12 -0.01 -0.55 8.60 8.24 1d7kA1 GLU 249 HA -0.43 0.11 0.19 -0.75 4.29 3.40 1d7kA1 GLU 249 HB2 0.00 -0.04 0.10 -0.04 2.09 2.12 1d7kA1 GLU 249 HB3 -0.08 0.07 0.06 -0.04 1.99 2.00 1d7kA1 GLU 249 HG2 -0.01 0.07 0.02 -0.04 2.34 2.38 1d7kA1 GLU 249 HG3 -0.13 0.07 0.02 -0.04 2.34 2.26 1d7kA1 GLU 250 H -0.03 0.11 -0.30 -0.55 8.60 7.83 1d7kA1 GLU 250 HA -0.06 0.09 0.51 -0.75 4.29 4.08 1d7kA1 GLU 250 HB2 -0.01 -0.01 0.06 -0.04 2.09 2.09 1d7kA1 GLU 250 HB3 0.00 0.13 0.01 -0.04 1.99 2.09 1d7kA1 GLU 250 HG2 0.00 0.02 -0.31 -0.04 2.34 2.01 1d7kA1 GLU 250 HG3 -0.02 -0.02 -0.00 -0.04 2.34 2.25 1d7kA1 ILE 251 H -0.11 0.47 -0.20 -0.55 8.25 7.86 1d7kA1 ILE 251 HA -0.09 0.01 0.64 -0.75 4.18 3.98 1d7kA1 ILE 251 HB -0.10 0.17 0.21 -0.04 1.89 2.13 1d7kA1 ILE 251 HG12 0.02 -0.10 -0.04 -0.04 1.49 1.33 1d7kA1 ILE 251 HG13 0.02 0.08 -0.10 -0.04 1.21 1.17 1d7kA1 ILE 251 HG23 -0.38 -0.03 -0.08 -0.04 0.93 0.41 1d7kA1 ILE 251 HD13 0.13 -0.00 -0.13 -0.04 0.88 0.84 1d7kA1 THR 252 H -0.41 0.48 0.06 -0.55 8.28 7.86 1d7kA1 THR 252 HA -0.37 -0.03 0.18 -0.75 4.39 3.42 1d7kA1 THR 252 HB -0.57 0.23 0.07 -0.04 4.32 4.00 1d7kA1 THR 252 HG23 -1.29 0.06 -0.02 -0.04 1.22 -0.08 1d7kA1 GLY 253 H -0.19 0.30 -0.37 -0.55 8.43 7.63 1d7kA1 GLY 253 HA2 -0.12 0.08 0.56 -0.51 4.01 4.02 1d7kA1 GLY 253 HA3 -0.10 0.03 0.33 -0.51 4.01 3.76 1d7kA1 VAL 254 H -0.09 0.37 -0.16 -0.55 8.24 7.82 1d7kA1 VAL 254 HA -0.02 0.18 0.98 -0.75 4.13 4.51 1d7kA1 VAL 254 HB 0.02 -0.07 -0.02 -0.04 2.12 2.01 1d7kA1 VAL 254 HG13 -0.01 0.02 -0.00 -0.04 0.97 0.94 1d7kA1 VAL 254 HG23 0.01 0.01 -0.08 -0.04 0.95 0.84 1d7kA1 ILE 255 H -0.11 0.42 -0.06 -0.55 8.25 7.95 1d7kA1 ILE 255 HA 0.04 -0.02 0.46 -0.75 4.18 3.90 1d7kA1 ILE 255 HB -0.18 0.07 0.12 -0.04 1.89 1.87 1d7kA1 ILE 255 HG12 0.01 -0.06 0.00 -0.04 1.49 1.40 1d7kA1 ILE 255 HG13 -0.23 0.04 0.00 -0.04 1.21 0.99 1d7kA1 ILE 255 HG23 -0.03 0.00 -0.16 -0.04 0.93 0.70 1d7kA1 ILE 255 HD13 -0.56 -0.01 -0.12 -0.04 0.88 0.14 1d7kA1 ASN 256 H -0.11 0.58 0.03 -0.55 8.53 8.47 1d7kA1 ASN 256 HA -0.04 -0.02 0.27 -0.75 4.76 4.21 1d7kA1 ASN 256 HB2 -0.10 0.18 0.22 -0.04 2.88 3.13 1d7kA1 ASN 256 HB3 -0.07 -0.04 0.06 -0.04 2.79 2.70 1d7kA1 ASN 256 HD21 -0.20 0.35 0.14 -0.04 7.03 7.28 1d7kA1 ASN 256 HD22 -0.14 -0.08 0.06 -0.04 7.74 7.54 1d7kA1 PRO 257 HA -0.01 0.04 0.41 -0.51 4.44 4.37 1d7kA1 PRO 257 HB2 -0.01 0.01 -0.05 -0.04 2.28 2.18 1d7kA1 PRO 257 HB3 -0.02 -0.01 0.07 -0.04 2.02 2.02 1d7kA1 PRO 257 HG2 -0.02 0.07 0.06 -0.04 2.03 2.10 1d7kA1 PRO 257 HG3 -0.03 0.03 0.08 -0.04 2.03 2.07 1d7kA1 PRO 257 HD2 -0.04 0.02 -0.46 -0.04 3.68 3.16 1d7kA1 PRO 257 HD3 -0.05 0.10 0.05 -0.04 3.65 3.71 1d7kA1 ALA 258 H 0.04 0.46 -0.30 -0.55 8.40 8.06 1d7kA1 ALA 258 HA 0.08 0.04 0.65 -0.75 4.34 4.35 1d7kA1 ALA 258 HB3 0.18 0.01 0.12 -0.04 1.41 1.68 1d7kA1 LEU 259 H 0.08 0.49 -0.18 -0.55 8.37 8.20 1d7kA1 LEU 259 HA 0.24 0.01 0.24 -0.75 4.35 4.09 1d7kA1 LEU 259 HB2 0.05 0.10 0.00 -0.04 1.64 1.75 1d7kA1 LEU 259 HB3 0.09 0.06 -0.09 -0.04 1.64 1.66 1d7kA1 LEU 259 HG 0.06 0.06 -0.18 -0.04 1.64 1.54 1d7kA1 LEU 259 HD13 0.00 -0.00 -0.13 -0.04 0.93 0.76 1d7kA1 LEU 259 HD23 0.08 -0.01 -0.11 -0.04 0.89 0.81 1d7kA1 ASP 260 H 0.04 0.47 -0.11 -0.55 8.40 8.25 1d7kA1 ASP 260 HA 0.04 0.08 0.43 -0.75 4.63 4.42 1d7kA1 ASP 260 HB2 -0.01 0.06 0.08 -0.04 2.71 2.79 1d7kA1 ASP 260 HB3 -0.01 -0.06 0.04 -0.04 2.70 2.64 1d7kA1 LYS 261 H -0.02 0.34 -0.41 -0.55 8.42 7.78 1d7kA1 LYS 261 HA -0.14 0.01 0.38 -0.75 4.32 3.82 1d7kA1 LYS 261 HB2 -0.17 0.01 0.09 -0.04 1.87 1.75 1d7kA1 LYS 261 HB3 -0.26 0.08 0.11 -0.04 1.79 1.68 1d7kA1 LYS 261 HG2 -1.05 0.01 -0.31 -0.04 1.46 0.07 1d7kA1 LYS 261 HG3 -0.35 -0.03 -0.01 -0.04 1.46 1.03 1d7kA1 LYS 261 HD2 -0.23 -0.03 -0.02 -0.04 1.69 1.36 1d7kA1 LYS 261 HD3 -0.37 -0.01 -0.02 -0.04 1.68 1.23 1d7kA1 LYS 261 HE2 -1.11 0.01 -0.05 -0.04 2.99 1.78 1d7kA1 LYS 261 HE3 -0.40 0.01 -0.03 -0.04 2.99 2.52 1d7kA1 TYR 262 H 0.11 0.45 -0.14 -0.55 8.29 8.16 1d7kA1 TYR 262 HA -0.21 0.11 0.77 -0.75 4.56 4.48 1d7kA1 TYR 262 HB2 0.04 0.05 -0.04 -0.04 3.06 3.08 1d7kA1 TYR 262 HB3 -0.34 -0.05 -0.00 -0.04 2.98 2.55 1d7kA1 TYR 262 HD2 -0.05 0.08 0.00 -0.04 7.15 7.15 1d7kA1 TYR 262 HE2 -0.02 -0.04 -0.01 -0.04 6.85 6.74 1d7kA1 PHE 263 H 0.16 0.48 -0.20 -0.55 8.34 8.23 1d7kA1 PHE 263 HA -0.01 0.12 0.51 -0.75 4.62 4.49 1d7kA1 PHE 263 HB2 0.00 -0.04 0.09 -0.04 3.15 3.15 1d7kA1 PHE 263 HB3 -0.03 -0.03 0.06 -0.04 3.06 3.03 1d7kA1 PHE 263 HD2 -0.12 -0.03 -0.14 -0.04 7.28 6.95 1d7kA1 PHE 263 HE2 -1.21 0.03 -0.09 -0.04 7.38 6.06 1d7kA1 PHE 263 HZ -0.57 -0.07 -0.44 -0.04 7.32 6.20 1d7kA1 PRO 264 HA 0.05 0.04 0.56 -0.51 4.44 4.58 1d7kA1 PRO 264 HB2 0.03 -0.20 -0.06 -0.04 2.28 2.00 1d7kA1 PRO 264 HB3 0.01 0.07 0.12 -0.04 2.02 2.18 1d7kA1 PRO 264 HG2 0.01 -0.02 -0.04 -0.04 2.03 1.93 1d7kA1 PRO 264 HG3 -0.02 0.09 -0.01 -0.04 2.03 2.05 1d7kA1 PRO 264 HD2 -0.02 0.11 -0.11 -0.04 3.68 3.62 1d7kA1 PRO 264 HD3 -0.04 0.17 -0.44 -0.04 3.65 3.29 1d7kA1 SER 265 H 0.04 0.11 0.17 -0.55 8.46 8.24 1d7kA1 SER 265 HA 0.07 0.17 0.36 -0.75 4.49 4.32 1d7kA1 SER 265 HB2 0.04 0.02 0.11 -0.04 3.95 4.08 1d7kA1 SER 265 HB3 0.04 0.07 0.16 -0.04 3.93 4.16 1d7kA1 ASP 266 H 0.04 0.05 -0.33 -0.55 8.40 7.61 1d7kA1 ASP 266 HA 0.04 0.09 -0.14 -0.75 4.63 3.87 1d7kA1 ASP 266 HB2 0.03 0.02 0.12 -0.04 2.71 2.84 1d7kA1 ASP 266 HB3 0.03 -0.04 0.03 -0.04 2.70 2.68 1d7kA1 SER 267 H 0.08 0.58 -0.57 -0.55 8.46 8.01 1d7kA1 SER 267 HA 0.07 0.12 0.75 -0.75 4.49 4.68 1d7kA1 SER 267 HB2 0.10 -0.02 0.13 -0.04 3.95 4.11 1d7kA1 SER 267 HB3 0.07 -0.07 -0.02 -0.04 3.93 3.87 1d7kA1 GLY 268 H 0.09 0.32 -0.11 -0.55 8.43 8.18 1d7kA1 GLY 268 HA2 0.08 -0.02 0.22 -0.51 4.01 3.78 1d7kA1 GLY 268 HA3 0.11 0.13 0.51 -0.51 4.01 4.25 1d7kA1 VAL 269 H 0.15 0.05 -0.12 -0.55 8.24 7.77 1d7kA1 VAL 269 HA 0.28 0.11 -0.05 -0.75 4.13 3.72 1d7kA1 VAL 269 HB 0.30 -0.00 -0.07 -0.04 2.12 2.31 1d7kA1 VAL 269 HG13 0.15 -0.01 -0.15 -0.04 0.97 0.93 1d7kA1 VAL 269 HG23 0.11 -0.03 -0.18 -0.04 0.95 0.81 1d7kA1 ARG 270 H 0.24 0.76 0.38 -0.55 8.46 9.28 1d7kA1 ARG 270 HA 0.10 0.17 0.96 -0.75 4.34 4.82 1d7kA1 ARG 270 HB2 0.14 0.06 0.09 -0.04 1.90 2.15 1d7kA1 ARG 270 HB3 0.29 -0.04 0.13 -0.04 1.80 2.13 1d7kA1 ARG 270 HG2 0.10 -0.11 -0.35 -0.04 1.67 1.27 1d7kA1 ARG 270 HG3 0.10 0.04 -0.06 -0.04 1.67 1.70 1d7kA1 ARG 270 HD2 0.09 0.03 -0.00 -0.04 3.22 3.30 1d7kA1 ARG 270 HD3 0.15 -0.01 -0.02 -0.04 3.22 3.29 1d7kA1 ILE 271 H 0.06 0.30 0.17 -0.55 8.25 8.23 1d7kA1 ILE 271 HA -0.03 0.25 0.86 -0.75 4.18 4.51 1d7kA1 ILE 271 HB 0.03 0.14 0.11 -0.04 1.89 2.13 1d7kA1 ILE 271 HG12 -0.13 -0.04 -0.13 -0.04 1.49 1.15 1d7kA1 ILE 271 HG13 0.01 -0.04 -0.28 -0.04 1.21 0.85 1d7kA1 ILE 271 HG23 -0.03 -0.03 -0.03 -0.04 0.93 0.80 1d7kA1 ILE 271 HD13 0.03 0.01 -0.07 -0.04 0.88 0.81 1d7kA1 ILE 272 H -0.03 0.57 0.41 -0.55 8.25 8.64 1d7kA1 ILE 272 HA 0.15 0.20 0.51 -0.75 4.18 4.29 1d7kA1 ILE 272 HB -0.00 0.11 0.19 -0.04 1.89 2.15 1d7kA1 ILE 272 HG12 -0.15 0.07 -0.10 -0.04 1.49 1.26 1d7kA1 ILE 272 HG13 -0.15 -0.19 -0.40 -0.04 1.21 0.43 1d7kA1 ILE 272 HG23 0.00 0.01 -0.17 -0.04 0.93 0.74 1d7kA1 ILE 272 HD13 -0.58 -0.00 -0.17 -0.04 0.88 0.08 1d7kA1 ALA 273 H 0.17 0.62 0.27 -0.55 8.40 8.92 1d7kA1 ALA 273 HA 0.11 -0.16 0.68 -0.75 4.34 4.22 1d7kA1 ALA 273 HB3 0.45 0.06 -0.11 -0.04 1.41 1.77 1d7kA1 GLU 274 H 0.21 0.50 0.12 -0.55 8.60 8.88 1d7kA1 GLU 274 HA 0.08 0.52 0.77 -0.75 4.29 4.91 1d7kA1 GLU 274 HB2 0.05 -0.19 -0.06 -0.04 2.09 1.86 1d7kA1 GLU 274 HB3 0.01 0.02 0.02 -0.04 1.99 2.00 1d7kA1 GLU 274 HG2 -0.03 0.11 -0.16 -0.04 2.34 2.21 1d7kA1 GLU 274 HG3 -0.03 -0.12 -0.46 -0.04 2.34 1.70 1d7kA1 PRO 275 HA 0.37 -0.23 0.25 -0.51 4.44 4.33 1d7kA1 PRO 275 HB2 0.19 -0.04 -0.11 -0.04 2.28 2.28 1d7kA1 PRO 275 HB3 0.12 0.03 0.00 -0.04 2.02 2.13 1d7kA1 PRO 275 HG2 0.06 0.04 -0.11 -0.04 2.03 1.98 1d7kA1 PRO 275 HG3 -0.93 0.13 -0.10 -0.04 2.03 1.09 1d7kA1 PRO 275 HD2 -0.05 0.23 -0.35 -0.04 3.68 3.48 1d7kA1 PRO 275 HD3 -0.04 0.09 -0.17 -0.04 3.65 3.48 1d7kA1 GLY 276 H 0.27 -0.10 0.17 -0.55 8.43 8.23 1d7kA1 GLY 276 HA2 0.01 0.25 0.95 -0.51 4.01 4.72 1d7kA1 GLY 276 HA3 0.07 0.09 0.48 -0.51 4.01 4.14 1d7kA1 ARG 277 H 0.26 0.11 0.17 -0.55 8.46 8.45 1d7kA1 ARG 277 HA 0.09 0.04 0.04 -0.75 4.34 3.76 1d7kA1 ARG 277 HB2 0.18 -0.01 0.11 -0.04 1.90 2.14 1d7kA1 ARG 277 HB3 0.33 0.04 0.13 -0.04 1.80 2.25 1d7kA1 ARG 277 HG2 0.29 -0.20 0.11 -0.04 1.67 1.82 1d7kA1 ARG 277 HG3 0.24 0.15 -0.05 -0.04 1.67 1.97 1d7kA1 ARG 277 HD2 0.21 0.19 -0.12 -0.04 3.22 3.46 1d7kA1 ARG 277 HD3 0.20 -0.03 0.02 -0.04 3.22 3.36 1d7kA1 TYR 278 H 0.34 0.00 -0.27 -0.55 8.29 7.82 1d7kA1 TYR 278 HA 0.04 0.13 0.02 -0.75 4.56 4.00 1d7kA1 TYR 278 HB2 0.21 -0.02 -0.14 -0.04 3.06 3.07 1d7kA1 TYR 278 HB3 0.06 -0.09 -0.16 -0.04 2.98 2.75 1d7kA1 TYR 278 HD2 -0.67 0.07 -0.22 -0.04 7.15 6.28 1d7kA1 TYR 278 HE2 -0.91 0.02 -0.13 -0.04 6.85 5.78 1d7kA1 TYR 279 H 0.29 0.26 -0.31 -0.55 8.29 7.98 1d7kA1 TYR 279 HA -0.25 0.15 0.85 -0.75 4.56 4.56 1d7kA1 TYR 279 HB2 0.05 0.10 -0.02 -0.04 3.06 3.15 1d7kA1 TYR 279 HB3 -0.20 -0.03 -0.11 -0.04 2.98 2.60 1d7kA1 TYR 279 HD2 -0.01 -0.01 -0.05 -0.04 7.15 7.04 1d7kA1 TYR 279 HE2 -0.22 -0.00 -0.08 -0.04 6.85 6.51 1d7kA1 VAL 280 H 0.07 0.32 -0.12 -0.55 8.24 7.95 1d7kA1 VAL 280 HA 0.08 0.20 0.78 -0.75 4.13 4.43 1d7kA1 VAL 280 HB 0.03 -0.06 -0.03 -0.04 2.12 2.02 1d7kA1 VAL 280 HG13 0.00 0.03 -0.24 -0.04 0.97 0.71 1d7kA1 VAL 280 HG23 0.00 0.01 -0.34 -0.04 0.95 0.58 1d7kA1 ALA 281 H 0.02 0.56 0.14 -0.55 8.40 8.58 1d7kA1 ALA 281 HA 0.02 -0.11 0.01 -0.75 4.34 3.51 1d7kA1 ALA 281 HB3 0.07 0.06 0.07 -0.04 1.41 1.56 1d7kA1 SER 282 H 0.02 0.30 -0.09 -0.55 8.46 8.14 1d7kA1 SER 282 HA 0.07 -0.01 0.29 -0.75 4.49 4.10 1d7kA1 SER 282 HB2 0.03 -0.06 0.10 -0.04 3.95 3.98 1d7kA1 SER 282 HB3 0.02 0.08 0.21 -0.04 3.93 4.20 1d7kA1 ALA 283 H 0.11 0.19 -0.38 -0.55 8.40 7.77 1d7kA1 ALA 283 HA 0.06 0.01 0.66 -0.75 4.34 4.32 1d7kA1 ALA 283 HB3 0.15 0.03 0.04 -0.04 1.41 1.58 1d7kA1 PHE 284 H 0.34 0.28 -0.19 -0.55 8.34 8.22 1d7kA1 PHE 284 HA 0.07 0.26 1.01 -0.75 4.62 5.20 1d7kA1 PHE 284 HB2 0.03 -0.05 -0.30 -0.04 3.15 2.80 1d7kA1 PHE 284 HB3 0.16 0.06 -0.28 -0.04 3.06 2.95 1d7kA1 PHE 284 HD2 -0.42 -0.00 -0.15 -0.04 7.28 6.66 1d7kA1 PHE 284 HE2 -0.19 0.00 -0.09 -0.04 7.38 7.06 1d7kA1 PHE 284 HZ 0.02 -0.06 -0.07 -0.04 7.32 7.16 1d7kA1 THR 285 H 0.13 0.62 0.35 -0.55 8.28 8.83 1d7kA1 THR 285 HA 0.14 0.19 1.15 -0.75 4.39 5.12 1d7kA1 THR 285 HB 0.02 -0.04 0.07 -0.04 4.32 4.32 1d7kA1 THR 285 HG23 0.01 -0.00 -0.19 -0.04 1.22 1.00 1d7kA1 LEU 286 H 0.06 0.79 0.31 -0.55 8.37 8.99 1d7kA1 LEU 286 HA -0.40 0.22 1.06 -0.75 4.35 4.48 1d7kA1 LEU 286 HB2 -0.92 -0.01 -0.11 -0.04 1.64 0.56 1d7kA1 LEU 286 HB3 -0.12 0.06 0.09 -0.04 1.64 1.63 1d7kA1 LEU 286 HG -0.12 -0.02 -0.60 -0.04 1.64 0.86 1d7kA1 LEU 286 HD13 -0.71 0.04 -0.18 -0.04 0.93 0.04 1d7kA1 LEU 286 HD23 -0.36 -0.02 -0.16 -0.04 0.89 0.30 1d7kA1 ALA 287 H -0.52 0.83 0.44 -0.55 8.40 8.60 1d7kA1 ALA 287 HA -0.05 0.30 1.18 -0.75 4.34 5.01 1d7kA1 ALA 287 HB3 -0.86 -0.00 0.04 -0.04 1.41 0.54 1d7kA1 VAL 288 H 0.22 0.57 0.30 -0.55 8.24 8.78 1d7kA1 VAL 288 HA 0.20 0.19 1.06 -0.75 4.13 4.82 1d7kA1 VAL 288 HB 0.13 -0.11 -0.04 -0.04 2.12 2.06 1d7kA1 VAL 288 HG13 0.19 0.01 -0.25 -0.04 0.97 0.88 1d7kA1 VAL 288 HG23 0.27 0.03 -0.14 -0.04 0.95 1.07 1d7kA1 ASN 289 H -0.01 0.10 0.15 -0.55 8.53 8.22 1d7kA1 ASN 289 HA -0.52 0.24 0.65 -0.75 4.76 4.37 1d7kA1 ASN 289 HB2 -0.76 0.16 0.04 -0.04 2.88 2.29 1d7kA1 ASN 289 HB3 -0.29 -0.09 0.10 -0.04 2.79 2.46 1d7kA1 ASN 289 HD21 -1.20 0.24 -0.04 -0.04 7.03 5.99 1d7kA1 ASN 289 HD22 -3.51 -0.07 -0.13 -0.04 7.74 3.99 1d7kA1 ILE 290 H -0.19 0.63 0.30 -0.55 8.25 8.44 1d7kA1 ILE 290 HA -0.00 0.10 0.84 -0.75 4.18 4.36 1d7kA1 ILE 290 HB -0.08 -0.09 0.10 -0.04 1.89 1.78 1d7kA1 ILE 290 HG12 -0.07 -0.04 -0.05 -0.04 1.49 1.28 1d7kA1 ILE 290 HG13 -0.13 0.14 -0.07 -0.04 1.21 1.12 1d7kA1 ILE 290 HG23 0.12 -0.03 -0.16 -0.04 0.93 0.82 1d7kA1 ILE 290 HD13 -0.31 -0.01 -0.17 -0.04 0.88 0.36 1d7kA1 ILE 291 H 0.06 0.82 0.46 -0.55 8.25 9.05 1d7kA1 ILE 291 HA -0.03 0.16 0.90 -0.75 4.18 4.45 1d7kA1 ILE 291 HB -0.01 -0.04 0.05 -0.04 1.89 1.85 1d7kA1 ILE 291 HG12 0.06 0.07 -0.32 -0.04 1.49 1.25 1d7kA1 ILE 291 HG13 0.07 -0.00 -0.36 -0.04 1.21 0.88 1d7kA1 ILE 291 HG23 -0.04 0.04 -0.16 -0.04 0.93 0.73 1d7kA1 ILE 291 HD13 -0.01 -0.01 -0.21 -0.04 0.88 0.61 1d7kA1 ALA 292 H 0.13 0.30 0.29 -0.55 8.40 8.58 1d7kA1 ALA 292 HA -0.00 0.08 0.39 -0.75 4.34 4.06 1d7kA1 ALA 292 HB3 -0.15 0.05 0.07 -0.04 1.41 1.33 1d7kA1 LYS 293 H -0.03 0.32 0.22 -0.55 8.42 8.38 1d7kA1 LYS 293 HA 0.15 0.33 0.76 -0.75 4.32 4.81 1d7kA1 LYS 293 HB2 0.15 0.02 -0.14 -0.04 1.87 1.86 1d7kA1 LYS 293 HB3 0.05 -0.06 -0.00 -0.04 1.79 1.73 1d7kA1 LYS 293 HG2 0.02 0.03 -0.16 -0.04 1.46 1.30 1d7kA1 LYS 293 HG3 -0.13 0.03 0.07 -0.04 1.46 1.39 1d7kA1 LYS 293 HD2 0.03 -0.07 0.03 -0.04 1.69 1.64 1d7kA1 LYS 293 HD3 0.01 -0.07 -0.03 -0.04 1.68 1.55 1d7kA1 LYS 293 HE2 0.01 -0.05 -0.05 -0.04 2.99 2.85 1d7kA1 LYS 293 HE3 -0.27 0.00 0.03 -0.04 2.99 2.72 1d7kA1 LYS 294 H 0.01 0.53 0.40 -0.55 8.42 8.81 1d7kA1 LYS 294 HA -0.02 0.15 0.92 -0.75 4.32 4.62 1d7kA1 LYS 294 HB2 0.02 -0.02 -0.04 -0.04 1.87 1.79 1d7kA1 LYS 294 HB3 -0.04 0.05 0.00 -0.04 1.79 1.77 1d7kA1 LYS 294 HG2 -0.08 0.05 -0.00 -0.04 1.46 1.39 1d7kA1 LYS 294 HG3 -0.05 -0.07 -0.33 -0.04 1.46 0.97 1d7kA1 LYS 294 HD2 -0.03 -0.01 -0.10 -0.04 1.69 1.51 1d7kA1 LYS 294 HD3 -0.07 0.01 -0.04 -0.04 1.68 1.53 1d7kA1 LYS 294 HE2 -0.18 0.01 -0.05 -0.04 2.99 2.72 1d7kA1 LYS 294 HE3 -0.33 -0.01 -0.12 -0.04 2.99 2.48 1d7kA1 ILE 295 H -0.05 0.18 0.22 -0.55 8.25 8.06 1d7kA1 ILE 295 HA -0.24 0.36 0.99 -0.75 4.18 4.54 1d7kA1 ILE 295 HB -0.07 -0.08 0.15 -0.04 1.89 1.85 1d7kA1 ILE 295 HG12 0.30 0.10 -0.01 -0.04 1.49 1.84 1d7kA1 ILE 295 HG13 0.13 -0.11 -0.37 -0.04 1.21 0.82 1d7kA1 ILE 295 HG23 -0.42 0.05 0.09 -0.04 0.93 0.61 1d7kA1 ILE 295 HD13 0.07 -0.01 -0.03 -0.04 0.88 0.88 1d7kA1 VAL 296 H -0.33 0.85 0.25 -0.55 8.24 8.46 1d7kA1 VAL 296 HA -0.10 0.12 0.70 -0.75 4.13 4.10 1d7kA1 VAL 296 HB -0.08 -0.02 -0.26 -0.04 2.12 1.72 1d7kA1 VAL 296 HG13 -0.05 -0.01 -0.14 -0.04 0.97 0.73 1d7kA1 VAL 296 HG23 -0.09 0.03 -0.39 -0.04 0.95 0.45 1d7kA1 LEU 297 H -0.07 0.06 0.04 -0.55 8.37 7.85 1d7kA1 LEU 297 HA -0.11 0.18 -0.29 -0.75 4.35 3.38 1d7kA1 LEU 297 HB2 -0.04 -0.17 0.26 -0.04 1.64 1.66 1d7kA1 LEU 297 HB3 -0.04 0.08 0.07 -0.04 1.64 1.72 1d7kA1 LEU 297 HG -0.03 -0.00 0.05 -0.04 1.64 1.61 1d7kA1 LEU 297 HD13 -0.06 0.01 -0.01 -0.04 0.93 0.83 1d7kA1 LEU 297 HD23 -0.06 -0.03 0.00 -0.04 0.89 0.76 1d7kA1 LYS 298 H -0.03 -0.03 0.26 -0.55 8.42 8.07 1d7kA1 LYS 298 HA -0.01 0.19 0.06 -0.75 4.32 3.80 1d7kA1 LYS 298 HB2 -0.01 -0.07 0.09 -0.04 1.87 1.84 1d7kA1 LYS 298 HB3 -0.01 0.05 0.04 -0.04 1.79 1.83 1d7kA1 LYS 298 HG2 -0.00 -0.01 0.03 -0.04 1.46 1.43 1d7kA1 LYS 298 HG3 -0.00 0.04 0.08 -0.04 1.46 1.54 1d7kA1 LYS 298 HD2 -0.01 -0.03 -0.05 -0.04 1.69 1.56 1d7kA1 LYS 298 HD3 0.00 -0.01 0.00 -0.04 1.68 1.64 1d7kA1 LYS 298 HE2 -0.00 0.11 -0.17 -0.04 2.99 2.88 1d7kA1 LYS 298 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.95 1d7kA1 GLU 299 H -0.02 -0.17 0.02 -0.55 8.60 7.88 1d7kA1 GLU 299 HA -0.01 -0.02 0.28 -0.75 4.29 3.78 1d7kA1 GLU 299 HB2 -0.00 0.14 0.44 -0.04 2.09 2.63 1d7kA1 GLU 299 HB3 -0.00 -0.10 -0.01 -0.04 1.99 1.84 1d7kA1 GLU 299 HG2 0.00 0.10 -0.05 -0.04 2.34 2.35 1d7kA1 GLU 299 HG3 0.00 -0.05 -0.06 -0.04 2.34 2.19 1d7kA1 GLN 300 H -0.01 0.15 0.04 -0.55 8.47 8.11 1d7kA1 GLN 300 HA -0.00 0.18 0.43 -0.75 4.36 4.21 1d7kA1 GLN 300 HB2 -0.01 0.08 -0.04 -0.04 2.15 2.14 1d7kA1 GLN 300 HB3 -0.01 -0.04 0.15 -0.04 2.02 2.09 1d7kA1 GLN 300 HG2 -0.00 -0.01 -0.16 -0.04 2.40 2.19 1d7kA1 GLN 300 HG3 -0.00 0.04 0.00 -0.04 2.39 2.39 1d7kA1 GLN 300 HE21 -0.00 0.00 0.00 -0.04 6.97 6.93 1d7kA1 GLN 300 HE22 -0.00 -0.00 -0.02 -0.04 7.69 7.62 1d7kA1 THR 301 H 0.00 0.20 -0.10 -0.55 8.28 7.84 1d7kA1 THR 301 HA 0.01 0.07 0.17 -0.75 4.39 3.88 1d7kA1 THR 301 HB 0.00 0.01 0.05 -0.04 4.32 4.35 1d7kA1 THR 301 HG23 0.00 -0.01 -0.14 -0.04 1.22 1.03 1d7kA1 GLU 311 HA -0.23 -0.10 0.11 -0.75 4.29 3.32 1d7kA1 GLU 311 HB2 -0.07 -0.01 0.03 -0.04 2.09 1.99 1d7kA1 GLU 311 HB3 -0.01 -0.03 0.02 -0.04 1.99 1.93 1d7kA1 GLU 311 HG2 0.13 -0.03 -0.16 -0.04 2.34 2.24 1d7kA1 GLU 311 HG3 -0.04 0.04 -0.44 -0.04 2.34 1.85 1d7kA1 GLN 312 H -0.02 0.20 0.08 -0.55 8.47 8.18 1d7kA1 GLN 312 HA 0.20 -0.06 0.45 -0.75 4.36 4.19 1d7kA1 GLN 312 HB2 -0.03 0.49 0.23 -0.04 2.15 2.80 1d7kA1 GLN 312 HB3 0.02 -0.08 -0.01 -0.04 2.02 1.90 1d7kA1 GLN 312 HG2 0.03 -0.01 0.10 -0.04 2.40 2.48 1d7kA1 GLN 312 HG3 0.02 -0.03 0.07 -0.04 2.39 2.42 1d7kA1 GLN 312 HE21 0.03 -0.03 0.07 -0.04 6.97 7.00 1d7kA1 GLN 312 HE22 0.03 -0.00 0.06 -0.04 7.69 7.73 1d7kA1 THR 313 H -0.25 0.28 -0.17 -0.55 8.28 7.60 1d7kA1 THR 313 HA -0.10 0.27 0.75 -0.75 4.39 4.55 1d7kA1 THR 313 HB -0.04 0.02 0.16 -0.04 4.32 4.42 1d7kA1 THR 313 HG23 0.00 -0.02 -0.02 -0.04 1.22 1.14 1d7kA1 PHE 314 H 0.04 0.45 0.35 -0.55 8.34 8.63 1d7kA1 PHE 314 HA -0.20 0.24 1.10 -0.75 4.62 5.01 1d7kA1 PHE 314 HB2 -0.29 -0.03 0.00 -0.04 3.15 2.79 1d7kA1 PHE 314 HB3 -0.77 -0.03 0.03 -0.04 3.06 2.24 1d7kA1 PHE 314 HD2 -0.20 0.02 -0.08 -0.04 7.28 6.98 1d7kA1 PHE 314 HE2 -0.98 -0.05 -0.10 -0.04 7.38 6.22 1d7kA1 PHE 314 HZ -0.47 -0.06 -0.09 -0.04 7.32 6.67 1d7kA1 MET 315 H -0.12 0.54 0.28 -0.55 8.47 8.63 1d7kA1 MET 315 HA 0.10 0.13 0.96 -0.75 4.52 4.96 1d7kA1 MET 315 HB2 0.04 -0.05 0.05 -0.04 2.15 2.16 1d7kA1 MET 315 HB3 0.01 0.01 -0.03 -0.04 2.03 1.99 1d7kA1 MET 315 HG2 0.22 0.05 -0.09 -0.04 2.63 2.77 1d7kA1 MET 315 HG3 0.03 -0.03 -0.50 -0.04 2.56 2.02 1d7kA1 MET 315 HE3 -0.04 -0.01 -0.15 -0.04 2.10 1.86 1d7kA1 TYR 316 H 0.20 0.58 0.26 -0.55 8.29 8.78 1d7kA1 TYR 316 HA 0.18 0.23 1.03 -0.75 4.56 5.25 1d7kA1 TYR 316 HB2 0.05 -0.02 0.16 -0.04 3.06 3.21 1d7kA1 TYR 316 HB3 0.05 -0.01 0.05 -0.04 2.98 3.04 1d7kA1 TYR 316 HD2 0.02 0.06 -0.05 -0.04 7.15 7.13 1d7kA1 TYR 316 HE2 -0.13 0.13 -0.17 -0.04 6.85 6.64 1d7kA1 TYR 317 H 0.43 0.62 0.25 -0.55 8.29 9.03 1d7kA1 TYR 317 HA 0.20 0.22 0.92 -0.75 4.56 5.14 1d7kA1 TYR 317 HB2 0.03 -0.13 0.09 -0.04 3.06 3.01 1d7kA1 TYR 317 HB3 0.03 0.11 -0.09 -0.04 2.98 3.00 1d7kA1 TYR 317 HD2 0.02 0.09 -0.34 -0.04 7.15 6.87 1d7kA1 TYR 317 HE2 -0.24 0.02 -0.23 -0.04 6.85 6.37 1d7kA1 VAL 318 H 0.09 0.62 0.28 -0.55 8.24 8.68 1d7kA1 VAL 318 HA 0.05 0.29 1.00 -0.75 4.13 4.71 1d7kA1 VAL 318 HB 0.06 -0.09 0.02 -0.04 2.12 2.07 1d7kA1 VAL 318 HG13 0.07 -0.00 -0.25 -0.04 0.97 0.74 1d7kA1 VAL 318 HG23 0.02 0.01 -0.05 -0.04 0.95 0.90 1d7kA1 ASN 319 H 0.02 0.26 0.19 -0.55 8.53 8.45 1d7kA1 ASN 319 HA -0.10 0.17 0.72 -0.75 4.76 4.80 1d7kA1 ASN 319 HB2 0.01 -0.02 0.27 -0.04 2.88 3.10 1d7kA1 ASN 319 HB3 -0.02 0.06 0.08 -0.04 2.79 2.87 1d7kA1 ASN 319 HD21 0.03 0.34 0.25 -0.04 7.03 7.60 1d7kA1 ASN 319 HD22 0.04 -0.02 0.08 -0.04 7.74 7.80 1d7kA1 ASP 320 H 0.07 0.30 -0.32 -0.55 8.40 7.90 1d7kA1 ASP 320 HA 0.09 0.17 0.30 -0.75 4.63 4.42 1d7kA1 ASP 320 HB2 0.09 0.14 -0.04 -0.04 2.71 2.86 1d7kA1 ASP 320 HB3 0.24 -0.02 -0.10 -0.04 2.70 2.78 1d7kA1 GLY 321 H 0.22 0.10 0.12 -0.55 8.43 8.32 1d7kA1 GLY 321 HA2 0.11 0.28 0.70 -0.51 4.01 4.60 1d7kA1 GLY 321 HA3 0.14 0.02 0.16 -0.51 4.01 3.82 1d7kA1 VAL 322 H 0.10 0.19 0.01 -0.55 8.24 7.99 1d7kA1 VAL 322 HA 0.11 0.03 -0.23 -0.75 4.13 3.29 1d7kA1 VAL 322 HB -0.09 0.09 0.00 -0.04 2.12 2.08 1d7kA1 VAL 322 HG13 -0.06 0.02 -0.02 -0.04 0.97 0.87 1d7kA1 VAL 322 HG23 -0.19 0.01 -0.13 -0.04 0.95 0.60 1d7kA1 TYR 323 H 0.32 -0.04 -0.27 -0.55 8.29 7.76 1d7kA1 TYR 323 HA 0.10 0.22 0.87 -0.75 4.56 5.00 1d7kA1 TYR 323 HB2 0.25 -0.03 -0.07 -0.04 3.06 3.17 1d7kA1 TYR 323 HB3 0.21 -0.01 -0.03 -0.04 2.98 3.11 1d7kA1 TYR 323 HD2 0.05 -0.03 -0.03 -0.04 7.15 7.09 1d7kA1 TYR 323 HE2 -0.24 -0.01 -0.08 -0.04 6.85 6.48 1d7kA1 GLY 324 H 0.24 0.00 -0.28 -0.55 8.43 7.85 1d7kA1 GLY 324 HA2 0.15 0.25 0.83 -0.51 4.01 4.73 1d7kA1 GLY 324 HA3 0.16 -0.03 0.40 -0.51 4.01 4.03 1d7kA1 SER 325 H 0.04 0.11 0.10 -0.55 8.46 8.16 1d7kA1 SER 325 HA -0.02 0.10 -0.14 -0.75 4.49 3.68 1d7kA1 SER 325 HB2 -0.53 -0.00 -0.03 -0.04 3.95 3.35 1d7kA1 SER 325 HB3 -0.21 0.04 -0.03 -0.04 3.93 3.70 1d7kA1 PHE 326 H 0.11 0.27 -0.31 -0.55 8.34 7.86 1d7kA1 PHE 326 HA -0.04 0.17 0.42 -0.75 4.62 4.41 1d7kA1 PHE 326 HB2 -0.07 -0.13 -0.52 -0.04 3.15 2.39 1d7kA1 PHE 326 HB3 -0.10 0.04 0.01 -0.04 3.06 2.97 1d7kA1 PHE 326 HD2 -0.16 -0.04 -0.24 -0.04 7.28 6.81 1d7kA1 PHE 326 HE2 -0.62 0.02 -0.21 -0.04 7.38 6.53 1d7kA1 PHE 326 HZ -1.21 0.04 -0.19 -0.04 7.32 5.92 1d7kA1 ASN 327 H 0.08 0.49 -0.50 -0.55 8.53 8.06 1d7kA1 ASN 327 HA 0.07 0.11 0.52 -0.75 4.76 4.71 1d7kA1 ASN 327 HB2 0.25 -0.09 0.11 -0.04 2.88 3.11 1d7kA1 ASN 327 HB3 0.11 0.16 -0.05 -0.04 2.79 2.97 1d7kA1 ASN 327 HD21 0.01 0.05 -0.16 -0.04 7.03 6.89 1d7kA1 ASN 327 HD22 0.04 0.31 -0.23 -0.04 7.74 7.82 1d7kA1 CYS 328 H 0.05 0.29 -0.24 -0.55 8.50 8.05 1d7kA1 CYS 328 HA 0.07 -0.00 0.61 -0.75 4.58 4.50 1d7kA1 CYS 328 HB2 0.05 -0.03 0.01 -0.04 2.97 2.96 1d7kA1 CYS 328 HB3 0.04 0.30 0.16 -0.04 2.97 3.42 1d7kA1 ILE 329 H 0.05 0.51 -0.25 -0.55 8.25 8.02 1d7kA1 ILE 329 HA -0.04 -0.05 0.63 -0.75 4.18 3.96 1d7kA1 ILE 329 HB -0.04 0.09 0.13 -0.04 1.89 2.03 1d7kA1 ILE 329 HG12 -0.01 0.12 0.13 -0.04 1.49 1.69 1d7kA1 ILE 329 HG13 -0.06 -0.01 -0.14 -0.04 1.21 0.96 1d7kA1 ILE 329 HG23 0.04 0.00 -0.00 -0.04 0.93 0.93 1d7kA1 ILE 329 HD13 -0.08 -0.02 0.09 -0.04 0.88 0.83 1d7kA1 LEU 330 H -0.05 0.26 -0.13 -0.55 8.37 7.90 1d7kA1 LEU 330 HA -0.13 0.10 0.63 -0.75 4.35 4.20 1d7kA1 LEU 330 HB2 -0.31 0.07 0.25 -0.04 1.64 1.61 1d7kA1 LEU 330 HB3 -0.36 -0.04 0.09 -0.04 1.64 1.30 1d7kA1 LEU 330 HG -0.14 0.00 0.01 -0.04 1.64 1.48 1d7kA1 LEU 330 HD13 -0.08 -0.02 0.14 -0.04 0.93 0.93 1d7kA1 LEU 330 HD23 -0.24 -0.02 0.00 -0.04 0.89 0.59 1d7kA1 TYR 331 H 0.04 0.51 0.16 -0.55 8.29 8.46 1d7kA1 TYR 331 HA -0.19 0.07 0.03 -0.75 4.56 3.72 1d7kA1 TYR 331 HB2 -0.09 0.05 0.06 -0.04 3.06 3.04 1d7kA1 TYR 331 HB3 -0.11 -0.03 0.00 -0.04 2.98 2.80 1d7kA1 TYR 331 HD2 -0.06 0.06 0.03 -0.04 7.15 7.13 1d7kA1 TYR 331 HE2 -0.05 0.00 0.01 -0.04 6.85 6.77 1d7kA1 ASP 332 H -0.06 0.29 -0.04 -0.55 8.40 8.05 1d7kA1 ASP 332 HA -0.19 0.19 1.03 -0.75 4.63 4.91 1d7kA1 ASP 332 HB2 -0.03 -0.06 0.04 -0.04 2.71 2.61 1d7kA1 ASP 332 HB3 -0.00 0.09 0.05 -0.04 2.70 2.80 1d7kA1 HIS 333 H -0.31 0.16 -0.43 -0.55 8.41 7.30 1d7kA1 HIS 333 HA -0.12 0.16 0.31 -0.75 4.63 4.23 1d7kA1 HIS 333 HB2 -0.03 0.06 -0.40 -0.04 3.26 2.85 1d7kA1 HIS 333 HB3 -0.05 -0.04 0.12 -0.04 3.20 3.18 1d7kA1 HIS 333 HD2 -0.06 0.10 0.06 -0.04 6.97 7.03 1d7kA1 HIS 333 HE1 -0.02 -0.08 -0.00 -0.04 7.75 7.60 1d7kA1 ALA 334 H -0.07 0.20 -0.04 -0.55 8.40 7.94 1d7kA1 ALA 334 HA -0.06 0.08 0.23 -0.75 4.34 3.84 1d7kA1 ALA 334 HB3 0.03 -0.03 -0.17 -0.04 1.41 1.19 1d7kA1 HIS 335 H 0.06 0.16 0.14 -0.55 8.41 8.22 1d7kA1 HIS 335 HA 0.06 0.13 0.57 -0.75 4.63 4.64 1d7kA1 HIS 335 HB2 0.06 -0.04 0.20 -0.04 3.26 3.45 1d7kA1 HIS 335 HB3 0.05 0.01 0.13 -0.04 3.20 3.34 1d7kA1 HIS 335 HD2 0.06 -0.05 0.05 -0.04 6.97 6.97 1d7kA1 HIS 335 HE1 0.01 -0.06 -0.00 -0.04 7.75 7.66 1d7kA1 VAL 336 H 0.13 0.14 0.02 -0.55 8.24 7.98 1d7kA1 VAL 336 HA 0.22 0.22 0.75 -0.75 4.13 4.57 1d7kA1 VAL 336 HB 0.42 -0.03 -0.03 -0.04 2.12 2.43 1d7kA1 VAL 336 HG13 0.20 0.00 -0.17 -0.04 0.97 0.96 1d7kA1 VAL 336 HG23 0.07 -0.00 -0.07 -0.04 0.95 0.91 1d7kA1 LYS 337 H 0.33 0.16 -0.09 -0.55 8.42 8.28 1d7kA1 LYS 337 HA 0.10 0.20 0.83 -0.75 4.32 4.70 1d7kA1 LYS 337 HB2 0.10 -0.06 0.12 -0.04 1.87 1.99 1d7kA1 LYS 337 HB3 0.04 0.04 0.08 -0.04 1.79 1.91 1d7kA1 LYS 337 HG2 0.07 0.01 -0.04 -0.04 1.46 1.45 1d7kA1 LYS 337 HG3 0.11 0.08 -0.40 -0.04 1.46 1.21 1d7kA1 LYS 337 HD2 0.08 -0.04 -0.01 -0.04 1.69 1.68 1d7kA1 LYS 337 HD3 0.06 -0.03 -0.01 -0.04 1.68 1.65 1d7kA1 LYS 337 HE2 0.10 0.11 -0.02 -0.04 2.99 3.14 1d7kA1 LYS 337 HE3 0.07 -0.03 0.01 -0.04 2.99 3.01 1d7kA1 PRO 338 HA -1.02 0.12 0.65 -0.51 4.44 3.67 1d7kA1 PRO 338 HB2 -0.16 0.02 -0.02 -0.04 2.28 2.07 1d7kA1 PRO 338 HB3 -0.17 -0.02 0.03 -0.04 2.02 1.82 1d7kA1 PRO 338 HG2 -0.01 0.04 0.05 -0.04 2.03 2.07 1d7kA1 PRO 338 HG3 0.06 0.00 -0.01 -0.04 2.03 2.04 1d7kA1 PRO 338 HD2 0.05 0.12 0.24 -0.04 3.68 4.05 1d7kA1 PRO 338 HD3 0.18 0.18 -0.07 -0.04 3.65 3.90 1d7kA1 LEU 339 H -0.47 0.59 0.41 -0.55 8.37 8.36 1d7kA1 LEU 339 HA -0.10 0.19 0.94 -0.75 4.35 4.62 1d7kA1 LEU 339 HB2 -0.16 0.07 0.14 -0.04 1.64 1.64 1d7kA1 LEU 339 HB3 -0.09 0.06 -0.30 -0.04 1.64 1.28 1d7kA1 LEU 339 HG -0.04 0.04 0.01 -0.04 1.64 1.61 1d7kA1 LEU 339 HD13 -0.04 0.05 -0.03 -0.04 0.93 0.87 1d7kA1 LEU 339 HD23 -0.03 -0.05 -0.07 -0.04 0.89 0.70 1d7kA1 LEU 340 H -0.06 0.16 0.07 -0.55 8.37 7.98 1d7kA1 LEU 340 HA -0.07 0.06 0.60 -0.75 4.35 4.20 1d7kA1 LEU 340 HB2 -0.04 -0.02 0.11 -0.04 1.64 1.65 1d7kA1 LEU 340 HB3 -0.03 0.13 -0.02 -0.04 1.64 1.68 1d7kA1 LEU 340 HG -0.10 0.09 0.02 -0.04 1.64 1.60 1d7kA1 LEU 340 HD13 -0.12 -0.02 -0.04 -0.04 0.93 0.71 1d7kA1 LEU 340 HD23 -0.13 -0.01 -0.00 -0.04 0.89 0.71 1d7kA1 GLN 341 H 0.00 0.14 0.25 -0.55 8.47 8.31 1d7kA1 GLN 341 HA -0.01 0.19 0.81 -0.75 4.36 4.60 1d7kA1 GLN 341 HB2 -0.01 -0.02 -0.00 -0.04 2.15 2.08 1d7kA1 GLN 341 HB3 -0.01 -0.01 -0.08 -0.04 2.02 1.89 1d7kA1 GLN 341 HG2 0.11 -0.01 -0.12 -0.04 2.40 2.34 1d7kA1 GLN 341 HG3 0.09 -0.09 0.14 -0.04 2.39 2.50 1d7kA1 GLN 341 HE21 0.06 0.03 -0.15 -0.04 6.97 6.88 1d7kA1 GLN 341 HE22 0.08 -0.03 -0.17 -0.04 7.69 7.53 1d7kA1 LYS 342 H 0.04 0.01 0.15 -0.55 8.42 8.06 1d7kA1 LYS 342 HA 0.04 0.06 0.54 -0.75 4.32 4.21 1d7kA1 LYS 342 HB2 0.05 -0.08 0.20 -0.04 1.87 2.00 1d7kA1 LYS 342 HB3 0.02 0.06 0.03 -0.04 1.79 1.86 1d7kA1 LYS 342 HG2 0.04 0.03 0.00 -0.04 1.46 1.49 1d7kA1 LYS 342 HG3 0.05 0.03 0.06 -0.04 1.46 1.55 1d7kA1 LYS 342 HD2 0.13 0.02 0.05 -0.04 1.69 1.85 1d7kA1 LYS 342 HD3 0.10 -0.10 0.10 -0.04 1.68 1.74 1d7kA1 LYS 342 HE2 0.05 0.00 0.01 -0.04 2.99 3.01 1d7kA1 LYS 342 HE3 0.08 0.04 0.02 -0.04 2.99 3.09 1d7kA1 ARG 343 H 0.02 0.05 0.17 -0.55 8.46 8.15 1d7kA1 ARG 343 HA 0.01 0.05 -0.28 -0.75 4.34 3.37 1d7kA1 ARG 343 HB2 0.01 -0.01 0.12 -0.04 1.90 1.98 1d7kA1 ARG 343 HB3 0.01 -0.04 0.05 -0.04 1.80 1.78 1d7kA1 ARG 343 HG2 0.01 0.33 0.17 -0.04 1.67 2.13 1d7kA1 ARG 343 HG3 0.01 -0.06 0.17 -0.04 1.67 1.75 1d7kA1 ARG 343 HD2 0.00 -0.03 0.03 -0.04 3.22 3.18 1d7kA1 ARG 343 HD3 -0.00 -0.01 0.04 -0.04 3.22 3.20 1d7kA1 PRO 344 HA 0.03 0.10 -0.03 -0.51 4.44 4.02 1d7kA1 PRO 344 HB2 0.05 -0.03 -0.00 -0.04 2.28 2.25 1d7kA1 PRO 344 HB3 0.07 -0.02 0.10 -0.04 2.02 2.13 1d7kA1 PRO 344 HG2 0.03 -0.01 0.02 -0.04 2.03 2.03 1d7kA1 PRO 344 HG3 0.04 0.03 0.03 -0.04 2.03 2.09 1d7kA1 PRO 344 HD2 0.02 0.05 0.07 -0.04 3.68 3.77 1d7kA1 PRO 344 HD3 0.01 0.17 -0.05 -0.04 3.65 3.75 1d7kA1 LYS 345 H 0.06 0.13 0.10 -0.55 8.42 8.16 1d7kA1 LYS 345 HA 0.03 0.18 -0.05 -0.75 4.32 3.73 1d7kA1 LYS 345 HB2 0.06 -0.06 0.10 -0.04 1.87 1.92 1d7kA1 LYS 345 HB3 0.04 0.02 0.01 -0.04 1.79 1.82 1d7kA1 LYS 345 HG2 0.03 -0.06 0.04 -0.04 1.46 1.44 1d7kA1 LYS 345 HG3 0.03 0.16 0.27 -0.04 1.46 1.88 1d7kA1 LYS 345 HD2 0.03 -0.19 -0.46 -0.04 1.69 1.03 1d7kA1 LYS 345 HD3 0.04 -0.04 -0.08 -0.04 1.68 1.56 1d7kA1 LYS 345 HE2 0.02 0.25 0.00 -0.04 2.99 3.23 1d7kA1 LYS 345 HE3 0.02 -0.05 -0.27 -0.04 2.99 2.66 1d7kA1 PRO 346 HA 0.03 -0.04 0.38 -0.51 4.44 4.30 1d7kA1 PRO 346 HB2 0.02 0.05 0.13 -0.04 2.28 2.43 1d7kA1 PRO 346 HB3 0.02 0.00 0.08 -0.04 2.02 2.08 1d7kA1 PRO 346 HG2 0.02 0.04 0.05 -0.04 2.03 2.10 1d7kA1 PRO 346 HG3 0.02 0.03 0.04 -0.04 2.03 2.08 1d7kA1 PRO 346 HD2 0.03 0.13 0.07 -0.04 3.68 3.86 1d7kA1 PRO 346 HD3 0.03 0.18 0.02 -0.04 3.65 3.83 1d7kA1 ASP 347 H 0.04 0.08 0.30 -0.55 8.40 8.27 1d7kA1 ASP 347 HA -0.01 -0.08 0.36 -0.75 4.63 4.16 1d7kA1 ASP 347 HB2 -0.00 -0.08 -0.28 -0.04 2.71 2.30 1d7kA1 ASP 347 HB3 0.01 0.31 -0.05 -0.04 2.70 2.93 1d7kA1 GLU 348 H 0.17 0.03 0.11 -0.55 8.60 8.37 1d7kA1 GLU 348 HA 0.08 0.17 -0.19 -0.75 4.29 3.59 1d7kA1 GLU 348 HB2 0.12 0.25 0.05 -0.04 2.09 2.46 1d7kA1 GLU 348 HB3 0.21 -0.04 0.02 -0.04 1.99 2.14 1d7kA1 GLU 348 HG2 0.09 0.05 0.08 -0.04 2.34 2.52 1d7kA1 GLU 348 HG3 0.07 -0.02 -0.01 -0.04 2.34 2.34 1d7kA1 ARG 349 H 0.10 -0.02 -0.17 -0.55 8.46 7.82 1d7kA1 ARG 349 HA 0.02 -0.08 0.41 -0.75 4.34 3.94 1d7kA1 ARG 349 HB2 0.04 -0.04 -0.10 -0.04 1.90 1.76 1d7kA1 ARG 349 HB3 0.08 0.31 0.67 -0.04 1.80 2.83 1d7kA1 ARG 349 HG2 0.00 -0.03 0.02 -0.04 1.67 1.62 1d7kA1 ARG 349 HG3 -0.32 0.02 -0.14 -0.04 1.67 1.18 1d7kA1 ARG 349 HD2 -0.06 -0.08 0.10 -0.04 3.22 3.14 1d7kA1 ARG 349 HD3 -0.05 -0.03 0.03 -0.04 3.22 3.12 1d7kA1 TYR 350 H 0.04 0.11 0.13 -0.55 8.29 8.01 1d7kA1 TYR 350 HA 0.02 0.23 0.51 -0.75 4.56 4.56 1d7kA1 TYR 350 HB2 -0.04 -0.05 -0.02 -0.04 3.06 2.90 1d7kA1 TYR 350 HB3 0.02 0.00 -0.19 -0.04 2.98 2.76 1d7kA1 TYR 350 HD2 0.01 -0.04 -0.49 -0.04 7.15 6.59 1d7kA1 TYR 350 HE2 0.01 -0.03 -0.03 -0.04 6.85 6.76 1d7kA1 TYR 351 H 0.25 0.73 0.32 -0.55 8.29 9.04 1d7kA1 TYR 351 HA 0.15 0.13 1.00 -0.75 4.56 5.08 1d7kA1 TYR 351 HB2 0.26 -0.03 0.02 -0.04 3.06 3.27 1d7kA1 TYR 351 HB3 0.33 0.20 -0.03 -0.04 2.98 3.44 1d7kA1 TYR 351 HD2 0.12 0.10 0.05 -0.04 7.15 7.38 1d7kA1 TYR 351 HE2 0.11 -0.01 -0.06 -0.04 6.85 6.85 1d7kA1 SER 352 H 0.19 0.19 0.27 -0.55 8.46 8.57 1d7kA1 SER 352 HA 0.13 0.11 0.53 -0.75 4.49 4.50 1d7kA1 SER 352 HB2 0.08 -0.05 0.15 -0.04 3.95 4.09 1d7kA1 SER 352 HB3 0.09 0.04 0.22 -0.04 3.93 4.25 1d7kA1 SER 353 H 0.11 0.20 0.39 -0.55 8.46 8.62 1d7kA1 SER 353 HA 0.17 0.20 0.93 -0.75 4.49 5.04 1d7kA1 SER 353 HB2 0.18 0.24 0.02 -0.04 3.95 4.35 1d7kA1 SER 353 HB3 0.20 -0.15 -0.22 -0.04 3.93 3.72 1d7kA1 SER 354 H 0.13 0.44 0.39 -0.55 8.46 8.87 1d7kA1 SER 354 HA -0.02 0.17 0.78 -0.75 4.49 4.66 1d7kA1 SER 354 HB2 -0.10 0.07 0.19 -0.04 3.95 4.07 1d7kA1 SER 354 HB3 0.12 0.05 0.05 -0.04 3.93 4.11 1d7kA1 ILE 355 H -0.27 0.54 0.32 -0.55 8.25 8.28 1d7kA1 ILE 355 HA 0.06 0.30 0.86 -0.75 4.18 4.64 1d7kA1 ILE 355 HB -0.15 -0.14 0.09 -0.04 1.89 1.65 1d7kA1 ILE 355 HG12 0.10 0.11 -0.24 -0.04 1.49 1.43 1d7kA1 ILE 355 HG13 0.00 -0.03 -0.21 -0.04 1.21 0.93 1d7kA1 ILE 355 HG23 0.01 0.01 -0.09 -0.04 0.93 0.82 1d7kA1 ILE 355 HD13 0.08 0.01 -0.12 -0.04 0.88 0.80 1d7kA1 TRP 356 H 0.03 0.48 0.39 -0.55 7.97 8.32 1d7kA1 TRP 356 HA -0.16 -0.04 0.99 -0.75 4.62 4.66 1d7kA1 TRP 356 HB2 -0.70 -0.02 0.06 -0.04 3.23 2.53 1d7kA1 TRP 356 HB3 -0.21 0.22 0.07 -0.04 3.23 3.27 1d7kA1 TRP 356 HD1 -0.47 0.15 -0.18 -0.04 7.22 6.67 1d7kA1 TRP 356 HE1 -0.15 -0.01 -0.10 -0.04 10.20 9.91 1d7kA1 TRP 356 HE3 -0.04 0.15 -0.30 -0.04 7.59 7.36 1d7kA1 TRP 356 HZ2 -0.04 0.01 -0.05 -0.04 7.44 7.32 1d7kA1 TRP 356 HZ3 -0.00 0.23 -0.10 -0.04 7.13 7.22 1d7kA1 TRP 356 HH2 -0.01 -0.00 -0.03 -0.04 7.19 7.10 1d7kA1 GLY 357 H 0.13 0.55 0.21 -0.55 8.43 8.77 1d7kA1 GLY 357 HA2 0.03 0.26 0.57 -0.51 4.01 4.36 1d7kA1 GLY 357 HA3 0.08 -0.26 0.29 -0.51 4.01 3.61 1d7kA1 PRO 358 HA -0.04 0.17 0.27 -0.51 4.44 4.33 1d7kA1 PRO 358 HB2 -1.60 0.01 -0.17 -0.04 2.28 0.48 1d7kA1 PRO 358 HB3 -0.46 0.08 0.01 -0.04 2.02 1.61 1d7kA1 PRO 358 HG2 -0.49 -0.02 -0.14 -0.04 2.03 1.34 1d7kA1 PRO 358 HG3 -0.36 0.06 -0.21 -0.04 2.03 1.49 1d7kA1 PRO 358 HD2 0.03 -0.17 -0.10 -0.04 3.68 3.40 1d7kA1 PRO 358 HD3 -0.03 0.31 -0.08 -0.04 3.65 3.81 1d7kA1 THR 359 H 0.11 -0.06 -0.16 -0.55 8.28 7.62 1d7kA1 THR 359 HA 0.39 0.14 0.49 -0.75 4.39 4.66 1d7kA1 THR 359 HB 0.21 0.01 -0.07 -0.04 4.32 4.42 1d7kA1 THR 359 HG23 0.34 0.01 -0.06 -0.04 1.22 1.46 1d7kA1 CYS 360 H 0.15 0.14 0.11 -0.55 8.50 8.35 1d7kA1 CYS 360 HA 0.11 0.19 0.53 -0.75 4.58 4.65 1d7kA1 CYS 360 HB2 0.01 -0.04 0.12 -0.04 2.97 3.02 1d7kA1 CYS 360 HB3 0.05 -0.01 0.25 -0.04 2.97 3.23 1d7kA1 ASP 361 H 0.21 0.72 -0.25 -0.55 8.40 8.52 1d7kA1 ASP 361 HA 0.18 0.16 0.76 -0.75 4.63 4.97 1d7kA1 ASP 361 HB2 0.39 0.04 -0.23 -0.04 2.71 2.87 1d7kA1 ASP 361 HB3 0.40 -0.06 -0.04 -0.04 2.70 2.95 1d7kA1 GLY 362 H 0.14 0.20 0.13 -0.55 8.43 8.35 1d7kA1 GLY 362 HA2 0.15 0.16 0.22 -0.51 4.01 4.03 1d7kA1 GLY 362 HA3 0.12 0.07 0.32 -0.51 4.01 4.01 1d7kA1 LEU 363 H 0.17 -0.02 -0.29 -0.55 8.37 7.68 1d7kA1 LEU 363 HA 0.13 0.22 0.72 -0.75 4.35 4.67 1d7kA1 ASP 364 H 0.24 0.32 -0.24 -0.55 8.40 8.17 1d7kA1 ASP 364 HA 0.08 0.04 0.67 -0.75 4.63 4.67 1d7kA1 ASP 364 HB2 0.35 -0.06 0.03 -0.04 2.71 3.00 1d7kA1 ASP 364 HB3 0.29 0.31 0.18 -0.04 2.70 3.44 1d7kA1 ARG 365 H -0.06 0.60 0.09 -0.55 8.46 8.53 1d7kA1 ARG 365 HA -0.41 0.04 0.95 -0.75 4.34 4.16 1d7kA1 ARG 365 HB2 -0.89 0.04 -0.19 -0.04 1.90 0.81 1d7kA1 ARG 365 HB3 -0.41 0.04 -0.01 -0.04 1.80 1.38 1d7kA1 ARG 365 HG2 -0.69 -0.08 -0.41 -0.04 1.67 0.45 1d7kA1 ARG 365 HG3 -1.90 0.06 -0.05 -0.04 1.67 -0.26 1d7kA1 ARG 365 HD2 -0.71 0.04 -0.03 -0.04 3.22 2.49 1d7kA1 ARG 365 HD3 -1.36 0.02 -0.06 -0.04 3.22 1.78 1d7kA1 ILE 366 H -0.45 0.64 0.41 -0.55 8.25 8.29 1d7kA1 ILE 366 HA -0.30 0.14 0.77 -0.75 4.18 4.03 1d7kA1 ILE 366 HB -0.41 0.06 -0.12 -0.04 1.89 1.38 1d7kA1 ILE 366 HG12 -0.89 -0.04 -0.15 -0.04 1.49 0.36 1d7kA1 ILE 366 HG13 -0.34 -0.16 -0.28 -0.04 1.21 0.39 1d7kA1 ILE 366 HG23 -0.74 0.00 -0.24 -0.04 0.93 -0.09 1d7kA1 ILE 366 HD13 -0.57 0.04 -0.19 -0.04 0.88 0.12 1d7kA1 VAL 367 H -0.37 0.47 0.20 -0.55 8.24 7.99 1d7kA1 VAL 367 HA -0.12 0.19 0.77 -0.75 4.13 4.22 1d7kA1 VAL 367 HB -0.10 -0.13 0.12 -0.04 2.12 1.97 1d7kA1 VAL 367 HG13 -0.01 0.00 -0.20 -0.04 0.97 0.72 1d7kA1 VAL 367 HG23 0.01 0.01 -0.16 -0.04 0.95 0.77 1d7kA1 GLU 368 H -0.12 0.19 0.07 -0.55 8.60 8.20 1d7kA1 GLU 368 HA -0.24 0.08 0.65 -0.75 4.29 4.03 1d7kA1 GLU 368 HB2 -0.10 0.01 0.12 -0.04 2.09 2.07 1d7kA1 GLU 368 HB3 -0.05 0.02 0.10 -0.04 1.99 2.02 1d7kA1 GLU 368 HG2 -0.04 0.02 -0.04 -0.04 2.34 2.25 1d7kA1 GLU 368 HG3 -0.09 -0.01 0.05 -0.04 2.34 2.25 1d7kA1 ARG 369 H -0.03 0.11 -0.08 -0.55 8.46 7.91 1d7kA1 ARG 369 HA 0.02 0.32 0.77 -0.75 4.34 4.70 1d7kA1 ARG 369 HB2 0.00 -0.07 -0.17 -0.04 1.90 1.62 1d7kA1 ARG 369 HB3 0.02 -0.04 0.14 -0.04 1.80 1.88 1d7kA1 ARG 369 HG2 0.05 0.00 0.04 -0.04 1.67 1.72 1d7kA1 ARG 369 HG3 0.03 0.04 0.01 -0.04 1.67 1.70 1d7kA1 ARG 369 HD2 0.02 -0.01 -0.02 -0.04 3.22 3.17 1d7kA1 ARG 369 HD3 0.02 -0.03 -0.03 -0.04 3.22 3.15 1d7kA1 CYS 370 H 0.05 0.53 0.19 -0.55 8.50 8.72 1d7kA1 CYS 370 HA 0.05 0.20 0.33 -0.75 4.58 4.41 1d7kA1 CYS 370 HB2 0.05 0.06 0.00 -0.04 2.97 3.04 1d7kA1 CYS 370 HB3 0.04 0.02 0.16 -0.04 2.97 3.15 1d7kA1 ASP 371 H 0.09 0.16 0.07 -0.55 8.40 8.17 1d7kA1 ASP 371 HA 0.15 0.35 0.76 -0.75 4.63 5.14 1d7kA1 ASP 371 HB2 0.14 -0.02 0.13 -0.04 2.71 2.91 1d7kA1 ASP 371 HB3 0.22 -0.02 -0.08 -0.04 2.70 2.78 1d7kA1 LEU 372 H 0.15 0.70 0.18 -0.55 8.37 8.85 1d7kA1 LEU 372 HA -0.26 0.16 0.75 -0.75 4.35 4.25 1d7kA1 LEU 372 HB2 0.08 0.02 -0.14 -0.04 1.64 1.56 1d7kA1 LEU 372 HB3 -0.15 0.11 -0.04 -0.04 1.64 1.52 1d7kA1 LEU 372 HG 0.05 -0.08 -0.48 -0.04 1.64 1.08 1d7kA1 LEU 372 HD13 -0.06 -0.01 -0.18 -0.04 0.93 0.64 1d7kA1 LEU 372 HD23 -0.06 0.05 -0.11 -0.04 0.89 0.72 1d7kA1 PRO 373 HA 0.04 0.25 0.88 -0.51 4.44 5.10 1d7kA1 PRO 373 HB2 -0.10 0.14 -0.11 -0.04 2.28 2.17 1d7kA1 PRO 373 HB3 -0.21 0.02 -0.04 -0.04 2.02 1.75 1d7kA1 PRO 373 HG2 -0.25 0.02 0.04 -0.04 2.03 1.80 1d7kA1 PRO 373 HG3 -0.37 -0.02 0.01 -0.04 2.03 1.62 1d7kA1 PRO 373 HD2 -0.51 0.07 0.19 -0.04 3.68 3.39 1d7kA1 PRO 373 HD3 -2.11 0.08 -0.01 -0.04 3.65 1.57 1d7kA1 GLU 374 H 0.34 0.19 0.08 -0.55 8.60 8.66 1d7kA1 GLU 374 HA -0.62 -0.03 0.22 -0.75 4.29 3.11 1d7kA1 GLU 374 HB2 -0.83 0.02 0.05 -0.04 2.09 1.29 1d7kA1 GLU 374 HB3 -0.13 0.00 0.07 -0.04 1.99 1.89 1d7kA1 GLU 374 HG2 -0.48 -0.02 -0.39 -0.04 2.34 1.41 1d7kA1 GLU 374 HG3 -0.88 0.02 -0.03 -0.04 2.34 1.40 1d7kA1 MET 375 H -0.21 0.06 0.12 -0.55 8.47 7.90 1d7kA1 MET 375 HA -0.22 0.26 0.95 -0.75 4.52 4.75 1d7kA1 MET 375 HB2 -0.72 -0.06 -0.04 -0.04 2.15 1.30 1d7kA1 MET 375 HB3 -0.26 -0.13 0.07 -0.04 2.03 1.67 1d7kA1 MET 375 HG2 -0.17 0.04 -0.03 -0.04 2.63 2.42 1d7kA1 MET 375 HG3 -0.30 0.28 -0.14 -0.04 2.56 2.36 1d7kA1 MET 375 HE3 -0.55 -0.01 -0.12 -0.04 2.10 1.37 1d7kA1 HIS 376 H -0.04 0.21 0.12 -0.55 8.41 8.15 1d7kA1 HIS 376 HA 0.01 0.15 0.91 -0.75 4.63 4.94 1d7kA1 HIS 376 HB2 -0.04 -0.01 0.00 -0.04 3.26 3.18 1d7kA1 HIS 376 HB3 -0.02 0.07 -0.04 -0.04 3.20 3.17 1d7kA1 HIS 376 HD2 -0.05 0.01 -0.07 -0.04 6.97 6.81 1d7kA1 HIS 376 HE1 -0.03 -0.02 -0.11 -0.04 7.75 7.55 1d7kA1 VAL 377 H 0.07 0.11 0.06 -0.55 8.24 7.94 1d7kA1 VAL 377 HA 0.01 0.02 0.25 -0.75 4.13 3.66 1d7kA1 VAL 377 HB 0.03 -0.03 0.06 -0.04 2.12 2.14 1d7kA1 VAL 377 HG13 -0.02 0.02 -0.09 -0.04 0.97 0.84 1d7kA1 VAL 377 HG23 0.03 -0.01 -0.17 -0.04 0.95 0.75 1d7kA1 GLY 378 H -0.12 0.46 0.29 -0.55 8.43 8.52 1d7kA1 GLY 378 HA2 -0.20 -0.02 0.31 -0.51 4.01 3.58 1d7kA1 GLY 378 HA3 -0.08 0.07 0.32 -0.51 4.01 3.80 1d7kA1 ASP 379 H -0.09 0.45 -0.22 -0.55 8.40 8.00 1d7kA1 ASP 379 HA -0.03 0.10 0.46 -0.75 4.63 4.41 1d7kA1 ASP 379 HB2 -0.08 0.00 0.09 -0.04 2.71 2.68 1d7kA1 ASP 379 HB3 -0.03 -0.01 0.01 -0.04 2.70 2.62 1d7kA1 TRP 380 H 0.22 0.12 0.24 -0.55 7.97 8.01 1d7kA1 TRP 380 HA 0.00 0.22 0.78 -0.75 4.62 4.87 1d7kA1 TRP 380 HB2 0.00 -0.08 0.08 -0.04 3.23 3.18 1d7kA1 TRP 380 HB3 -0.01 0.02 -0.09 -0.04 3.23 3.11 1d7kA1 TRP 380 HD1 0.03 -0.04 0.05 -0.04 7.22 7.22 1d7kA1 TRP 380 HE1 0.06 0.13 0.02 -0.04 10.20 10.37 1d7kA1 TRP 380 HE3 -0.01 -0.05 -0.42 -0.04 7.59 7.08 1d7kA1 TRP 380 HZ2 0.11 -0.01 -0.04 -0.04 7.44 7.45 1d7kA1 TRP 380 HZ3 0.17 0.00 -0.31 -0.04 7.13 6.95 1d7kA1 TRP 380 HH2 0.25 0.11 -0.22 -0.04 7.19 7.29 1d7kA1 MET 381 H 0.18 0.62 0.36 -0.55 8.47 9.08 1d7kA1 MET 381 HA -0.03 0.17 0.81 -0.75 4.52 4.71 1d7kA1 MET 381 HB2 -0.02 -0.02 -0.09 -0.04 2.15 1.97 1d7kA1 MET 381 HB3 0.08 -0.05 0.05 -0.04 2.03 2.07 1d7kA1 MET 381 HG2 -0.28 -0.03 -0.01 -0.04 2.63 2.28 1d7kA1 MET 381 HG3 -0.15 0.03 -0.09 -0.04 2.56 2.31 1d7kA1 MET 381 HE3 -0.13 0.00 -0.14 -0.04 2.10 1.79 1d7kA1 LEU 382 H -0.20 0.66 0.33 -0.55 8.37 8.62 1d7kA1 LEU 382 HA -0.01 0.30 1.18 -0.75 4.35 5.06 1d7kA1 LEU 382 HB2 -0.09 0.04 0.02 -0.04 1.64 1.57 1d7kA1 LEU 382 HB3 -0.05 -0.06 -0.01 -0.04 1.64 1.48 1d7kA1 LEU 382 HG -0.02 -0.04 -0.32 -0.04 1.64 1.23 1d7kA1 LEU 382 HD13 -0.04 0.00 -0.13 -0.04 0.93 0.72 1d7kA1 LEU 382 HD23 -0.10 0.01 -0.17 -0.04 0.89 0.60 1d7kA1 PHE 383 H 0.12 0.60 0.23 -0.55 8.34 8.74 1d7kA1 PHE 383 HA 0.06 0.20 0.78 -0.75 4.62 4.91 1d7kA1 PHE 383 HB2 0.05 -0.02 0.13 -0.04 3.15 3.27 1d7kA1 PHE 383 HB3 0.11 0.05 0.01 -0.04 3.06 3.19 1d7kA1 PHE 383 HD2 0.16 -0.00 -0.22 -0.04 7.28 7.18 1d7kA1 PHE 383 HE2 0.05 0.00 -0.25 -0.04 7.38 7.15 1d7kA1 PHE 383 HZ -0.07 -0.01 -0.15 -0.04 7.32 7.05 1d7kA1 GLU 384 H 0.08 0.20 0.04 -0.55 8.60 8.37 1d7kA1 GLU 384 HA 0.10 0.08 0.87 -0.75 4.29 4.59 1d7kA1 GLU 384 HB2 0.06 0.05 0.03 -0.04 2.09 2.19 1d7kA1 GLU 384 HB3 0.07 -0.03 0.02 -0.04 1.99 2.01 1d7kA1 GLU 384 HG2 0.04 -0.01 0.04 -0.04 2.34 2.38 1d7kA1 GLU 384 HG3 0.02 -0.03 -0.05 -0.04 2.34 2.24 1d7kA1 ASN 385 H 0.11 0.15 0.19 -0.55 8.53 8.43 1d7kA1 ASN 385 HA 0.10 0.09 0.27 -0.75 4.76 4.47 1d7kA1 ASN 385 HB2 0.11 0.26 -0.04 -0.04 2.88 3.17 1d7kA1 ASN 385 HB3 0.09 -0.06 0.13 -0.04 2.79 2.91 1d7kA1 ASN 385 HD21 0.06 -0.05 -0.03 -0.04 7.03 6.97 1d7kA1 ASN 385 HD22 0.08 0.11 -0.11 -0.04 7.74 7.78 1d7kA1 MET 386 H 0.19 0.66 0.03 -0.55 8.47 8.81 1d7kA1 MET 386 HA 0.08 0.22 0.77 -0.75 4.52 4.83 1d7kA1 MET 386 HB2 0.24 0.04 -0.17 -0.04 2.15 2.22 1d7kA1 MET 386 HB3 0.20 -0.11 0.03 -0.04 2.03 2.11 1d7kA1 MET 386 HG2 0.15 0.19 -0.61 -0.04 2.63 2.33 1d7kA1 MET 386 HG3 0.09 -0.04 -0.15 -0.04 2.56 2.42 1d7kA1 MET 386 HE3 -0.55 -0.03 -0.17 -0.04 2.10 1.30 1d7kA1 GLY 387 H 0.07 0.55 -0.01 -0.55 8.43 8.50 1d7kA1 GLY 387 HA2 -0.64 0.05 0.74 -0.51 4.01 3.65 1d7kA1 GLY 387 HA3 -0.13 0.24 0.28 -0.51 4.01 3.88 1d7kA1 ALA 388 H -0.05 0.24 -0.22 -0.55 8.40 7.82 1d7kA1 ALA 388 HA -0.27 0.19 0.29 -0.75 4.34 3.80 1d7kA1 ALA 388 HB3 0.01 -0.00 -0.03 -0.04 1.41 1.34 1d7kA1 TYR 389 H -0.49 0.57 0.25 -0.55 8.29 8.07 1d7kA1 TYR 389 HA -0.07 0.05 0.31 -0.75 4.56 4.10 1d7kA1 TYR 389 HB2 -0.01 0.11 -0.03 -0.04 3.06 3.09 1d7kA1 TYR 389 HB3 -0.04 0.00 0.11 -0.04 2.98 3.01 1d7kA1 TYR 389 HD2 -0.02 0.03 -0.12 -0.04 7.15 7.01 1d7kA1 TYR 389 HE2 0.01 -0.04 0.01 -0.04 6.85 6.79 1d7kA1 THR 390 H -0.13 -0.01 -0.30 -0.55 8.28 7.29 1d7kA1 THR 390 HA -0.02 0.29 0.90 -0.75 4.39 4.80 1d7kA1 THR 390 HB -0.05 -0.03 0.10 -0.04 4.32 4.29 1d7kA1 THR 390 HG23 -0.04 0.08 -0.22 -0.04 1.22 1.00 1d7kA1 VAL 391 H -0.20 0.25 0.05 -0.55 8.24 7.78 1d7kA1 VAL 391 HA -0.03 0.08 0.10 -0.75 4.13 3.53 1d7kA1 VAL 391 HB -0.09 0.05 -0.03 -0.04 2.12 2.00 1d7kA1 VAL 391 HG13 -0.32 0.03 0.00 -0.04 0.97 0.64 1d7kA1 VAL 391 HG23 -0.30 0.01 -0.02 -0.04 0.95 0.59 1d7kA1 ALA 392 H -0.14 -0.00 -0.27 -0.55 8.40 7.44 1d7kA1 ALA 392 HA -0.07 0.02 0.47 -0.75 4.34 4.01 1d7kA1 ALA 392 HB3 -0.10 -0.00 -0.05 -0.04 1.41 1.21 1d7kA1 ALA 393 H -0.04 0.37 -0.43 -0.55 8.40 7.74 1d7kA1 ALA 393 HA -0.08 0.14 0.59 -0.75 4.34 4.24 1d7kA1 ALA 393 HB3 -0.14 -0.00 -0.09 -0.04 1.41 1.14 1d7kA1 ALA 394 H -0.01 0.29 -0.39 -0.55 8.40 7.75 1d7kA1 ALA 394 HA 0.07 0.21 0.06 -0.75 4.34 3.93 1d7kA1 ALA 394 HB3 0.06 -0.03 -0.06 -0.04 1.41 1.34 1d7kA1 SER 395 H 0.16 0.68 0.41 -0.55 8.46 9.16 1d7kA1 SER 395 HA 0.09 0.34 1.11 -0.75 4.49 5.28 1d7kA1 SER 395 HB2 0.13 -0.17 0.19 -0.04 3.95 4.06 1d7kA1 SER 395 HB3 0.12 0.11 0.07 -0.04 3.93 4.19 1d7kA1 THR 396 H 0.11 0.13 0.09 -0.55 8.28 8.06 1d7kA1 THR 396 HA 0.15 0.48 0.73 -0.75 4.39 4.99 1d7kA1 THR 396 HB 0.05 -0.03 -0.09 -0.04 4.32 4.21 1d7kA1 THR 396 HG23 0.08 0.02 -0.19 -0.04 1.22 1.09 1d7kA1 PHE 397 H 0.26 0.10 -0.25 -0.55 8.34 7.90 1d7kA1 PHE 397 HA -0.06 -0.03 0.40 -0.75 4.62 4.18 1d7kA1 PHE 397 HB2 -0.06 0.04 0.07 -0.04 3.15 3.16 1d7kA1 PHE 397 HB3 -0.24 -0.01 -0.03 -0.04 3.06 2.74 1d7kA1 PHE 397 HD2 -0.71 -0.03 -0.06 -0.04 7.28 6.43 1d7kA1 PHE 397 HE2 -0.23 -0.01 -0.07 -0.04 7.38 7.03 1d7kA1 PHE 397 HZ -0.08 0.03 -0.06 -0.04 7.32 7.18 1d7kA1 ASN 398 H -0.58 0.13 0.20 -0.55 8.53 7.73 1d7kA1 ASN 398 HA -0.56 0.03 0.34 -0.75 4.76 3.81 1d7kA1 ASN 398 HB2 -0.74 -0.10 -0.33 -0.04 2.88 1.67 1d7kA1 ASN 398 HB3 -0.17 0.09 0.20 -0.04 2.79 2.87 1d7kA1 ASN 398 HD21 -0.20 0.03 0.08 -0.04 7.03 6.89 1d7kA1 ASN 398 HD22 -0.36 0.04 0.14 -0.04 7.74 7.52 1d7kA1 GLY 399 H -0.19 0.27 -0.16 -0.55 8.43 7.81 1d7kA1 GLY 399 HA2 -0.13 -0.01 0.29 -0.51 4.01 3.65 1d7kA1 GLY 399 HA3 -0.28 0.07 0.55 -0.51 4.01 3.84 1d7kA1 PHE 400 H -0.07 0.30 -0.40 -0.55 8.34 7.61 1d7kA1 PHE 400 HA 0.02 0.11 0.49 -0.75 4.62 4.49 1d7kA1 PHE 400 HB2 0.06 -0.02 -0.04 -0.04 3.15 3.11 1d7kA1 PHE 400 HB3 0.07 0.04 -0.19 -0.04 3.06 2.94 1d7kA1 PHE 400 HD2 0.02 -0.01 -0.07 -0.04 7.28 7.18 1d7kA1 PHE 400 HE2 0.00 -0.08 -0.06 -0.04 7.38 7.19 1d7kA1 PHE 400 HZ 0.00 0.03 -0.02 -0.04 7.32 7.29 1d7kA1 GLN 401 H 0.22 0.09 0.16 -0.55 8.47 8.39 1d7kA1 GLN 401 HA 0.11 0.03 -0.14 -0.75 4.36 3.60 1d7kA1 GLN 401 HB2 0.12 -0.01 0.05 -0.04 2.15 2.28 1d7kA1 GLN 401 HB3 0.09 0.03 0.05 -0.04 2.02 2.14 1d7kA1 GLN 401 HG2 0.08 0.06 0.18 -0.04 2.40 2.67 1d7kA1 GLN 401 HG3 0.06 -0.01 0.05 -0.04 2.39 2.46 1d7kA1 GLN 401 HE21 0.01 -0.12 -0.10 -0.04 6.97 6.72 1d7kA1 GLN 401 HE22 -0.01 0.81 0.07 -0.04 7.69 8.52 1d7kA1 ARG 402 H 0.10 0.06 0.07 -0.55 8.46 8.14 1d7kA1 ARG 402 HA 0.13 0.09 0.53 -0.75 4.34 4.34 1d7kA1 ARG 402 HB2 0.09 -0.03 -0.03 -0.04 1.90 1.89 1d7kA1 ARG 402 HB3 0.11 0.03 -0.03 -0.04 1.80 1.88 1d7kA1 ARG 402 HG2 0.09 0.03 -0.10 -0.04 1.67 1.64 1d7kA1 ARG 402 HG3 0.09 -0.07 -0.05 -0.04 1.67 1.60 1d7kA1 ARG 402 HD2 0.05 -0.04 -0.04 -0.04 3.22 3.16 1d7kA1 ARG 402 HD3 0.05 -0.00 -0.04 -0.04 3.22 3.18 1d7kA1 PRO 403 HA 0.17 0.16 0.45 -0.51 4.44 4.72 1d7kA1 PRO 403 HB2 0.27 -0.05 -0.12 -0.04 2.28 2.34 1d7kA1 PRO 403 HB3 0.12 0.08 -0.40 -0.04 2.02 1.78 1d7kA1 PRO 403 HG2 0.05 -0.07 -0.01 -0.04 2.03 1.97 1d7kA1 PRO 403 HG3 0.10 0.10 0.06 -0.04 2.03 2.24 1d7kA1 PRO 403 HD2 0.20 0.02 0.15 -0.04 3.68 4.01 1d7kA1 PRO 403 HD3 0.14 0.18 0.30 -0.04 3.65 4.22 1d7kA1 THR 404 H 0.17 0.22 0.25 -0.55 8.28 8.37 1d7kA1 THR 404 HA 0.04 0.02 0.45 -0.75 4.39 4.14 1d7kA1 THR 404 HB 0.05 0.04 0.18 -0.04 4.32 4.54 1d7kA1 THR 404 HG23 0.12 0.02 0.10 -0.04 1.22 1.42 1d7kA1 ILE 405 H -0.08 0.14 0.24 -0.55 8.25 8.00 1d7kA1 ILE 405 HA 0.07 0.14 1.05 -0.75 4.18 4.68 1d7kA1 ILE 405 HB -0.19 -0.07 0.13 -0.04 1.89 1.72 1d7kA1 ILE 405 HG12 -0.07 -0.02 -0.08 -0.04 1.49 1.28 1d7kA1 ILE 405 HG13 0.08 0.17 -0.20 -0.04 1.21 1.22 1d7kA1 ILE 405 HG23 -0.79 -0.03 -0.27 -0.04 0.93 -0.20 1d7kA1 ILE 405 HD13 0.04 -0.03 -0.02 -0.04 0.88 0.83 1d7kA1 TYR 406 H 0.10 0.62 0.27 -0.55 8.29 8.72 1d7kA1 TYR 406 HA -0.02 0.21 0.94 -0.75 4.56 4.94 1d7kA1 TYR 406 HB2 0.01 0.05 0.32 -0.04 3.06 3.40 1d7kA1 TYR 406 HB3 0.02 0.00 -0.02 -0.04 2.98 2.95 1d7kA1 TYR 406 HD2 0.09 0.11 -0.00 -0.04 7.15 7.31 1d7kA1 TYR 406 HE2 -0.03 0.02 -0.04 -0.04 6.85 6.75 1d7kA1 TYR 407 H 0.20 0.79 0.41 -0.55 8.29 9.13 1d7kA1 TYR 407 HA -0.03 0.13 0.64 -0.75 4.56 4.54 1d7kA1 TYR 407 HB2 0.09 0.15 0.08 -0.04 3.06 3.34 1d7kA1 TYR 407 HB3 0.04 -0.02 0.00 -0.04 2.98 2.96 1d7kA1 TYR 407 HD2 -0.04 0.07 -0.06 -0.04 7.15 7.07 1d7kA1 TYR 407 HE2 -0.10 -0.01 -0.08 -0.04 6.85 6.62 1d7kA1 VAL 408 H 0.10 0.52 0.49 -0.55 8.24 8.79 1d7kA1 VAL 408 HA 0.13 0.39 1.01 -0.75 4.13 4.90 1d7kA1 VAL 408 HB 0.12 -0.00 0.09 -0.04 2.12 2.28 1d7kA1 VAL 408 HG13 0.09 0.03 -0.15 -0.04 0.97 0.90 1d7kA1 VAL 408 HG23 0.07 -0.05 -0.05 -0.04 0.95 0.88 1d7kA1 MET 409 H 0.20 0.62 0.32 -0.55 8.47 9.06 1d7kA1 MET 409 HA 0.17 -0.11 0.36 -0.75 4.52 4.19 1d7kA1 MET 409 HB2 0.26 0.06 -0.08 -0.04 2.15 2.34 1d7kA1 MET 409 HB3 0.51 0.08 -0.03 -0.04 2.03 2.55 1d7kA1 MET 409 HG2 0.29 0.18 -0.22 -0.04 2.63 2.83 1d7kA1 MET 409 HG3 0.21 -0.19 -0.02 -0.04 2.56 2.51 1d7kA1 MET 409 HE3 0.14 0.02 -0.27 -0.04 2.10 1.96 1d7kA1 SER 410 H 0.15 0.04 0.15 -0.55 8.46 8.25 1d7kA1 SER 410 HA 0.13 0.15 0.56 -0.75 4.49 4.58 1d7kA1 SER 410 HB2 0.09 0.08 0.14 -0.04 3.95 4.22 1d7kA1 SER 410 HB3 0.10 0.06 0.15 -0.04 3.93 4.20 1d7kA1 GLY 411 H 0.06 0.19 0.18 -0.55 8.43 8.32 1d7kA1 GLY 411 HA2 -0.10 0.12 0.43 -0.51 4.01 3.95 1d7kA1 GLY 411 HA3 -0.01 0.09 0.41 -0.51 4.01 3.99 1d7kA1 PRO 412 HA 0.07 0.14 0.38 -0.51 4.44 4.52 1d7kA1 PRO 412 HB2 0.06 0.01 -0.05 -0.04 2.28 2.26 1d7kA1 PRO 412 HB3 0.05 0.11 0.04 -0.04 2.02 2.18 1d7kA1 PRO 412 HG2 0.05 0.06 0.03 -0.04 2.03 2.13 1d7kA1 PRO 412 HG3 0.04 0.10 0.05 -0.04 2.03 2.18 1d7kA1 PRO 412 HD2 0.07 -0.07 0.03 -0.04 3.68 3.67 1d7kA1 PRO 412 HD3 0.05 0.11 0.21 -0.04 3.65 3.98 1d7kA1 ALA 413 H 0.10 -0.00 -0.19 -0.55 8.40 7.76 1d7kA1 ALA 413 HA 0.10 0.11 0.68 -0.75 4.34 4.47 1d7kA1 ALA 413 HB3 0.12 -0.01 0.13 -0.04 1.41 1.62 1d7kA1 TRP 414 H 0.24 0.61 -0.16 -0.55 7.97 8.12 1d7kA1 TRP 414 HA 0.02 0.03 0.34 -0.75 4.62 4.25 1d7kA1 TRP 414 HB2 -0.15 -0.02 0.06 -0.04 3.23 3.08 1d7kA1 TRP 414 HB3 -0.23 0.08 0.19 -0.04 3.23 3.23 1d7kA1 TRP 414 HD1 0.17 -0.04 -0.03 -0.04 7.22 7.28 1d7kA1 TRP 414 HE1 0.11 0.04 -0.03 -0.04 10.20 10.28 1d7kA1 TRP 414 HE3 -0.15 0.03 -0.11 -0.04 7.59 7.32 1d7kA1 TRP 414 HZ2 0.01 0.04 -0.02 -0.04 7.44 7.42 1d7kA1 TRP 414 HZ3 -0.07 -0.01 -0.05 -0.04 7.13 6.96 1d7kA1 TRP 414 HH2 -0.03 0.01 -0.03 -0.04 7.19 7.11 1d7kA1 GLN 415 H 0.15 0.40 -0.11 -0.55 8.47 8.37 1d7kA1 GLN 415 HA -0.25 0.06 0.23 -0.75 4.36 3.65 1d7kA1 GLN 415 HB2 0.02 0.03 -0.01 -0.04 2.15 2.15 1d7kA1 GLN 415 HB3 -0.02 0.01 -0.04 -0.04 2.02 1.93 1d7kA1 GLN 415 HG2 0.20 0.15 0.03 -0.04 2.40 2.74 1d7kA1 GLN 415 HG3 0.08 -0.07 -0.06 -0.04 2.39 2.29 1d7kA1 GLN 415 HE21 0.15 0.01 -0.02 -0.04 6.97 7.07 1d7kA1 GLN 415 HE22 0.12 -0.06 -0.04 -0.04 7.69 7.67 1d7kA1 LEU 416 H 0.01 0.47 -0.06 -0.55 8.37 8.25 1d7kA1 LEU 416 HA -0.08 0.04 0.71 -0.75 4.35 4.26 1d7kA1 LEU 416 HB2 0.04 -0.02 0.18 -0.04 1.64 1.80 1d7kA1 LEU 416 HB3 0.08 0.04 0.23 -0.04 1.64 1.96 1d7kA1 LEU 416 HG 0.28 0.07 -0.11 -0.04 1.64 1.83 1d7kA1 LEU 416 HD13 -0.04 -0.00 0.06 -0.04 0.93 0.90 1d7kA1 LEU 416 HD23 0.19 -0.02 0.00 -0.04 0.89 1.02 1d7kA1 MET 417 H -0.05 0.44 -0.27 -0.55 8.47 8.05 1d7kA1 MET 417 HA 0.14 0.03 0.13 -0.75 4.52 4.07 1d7kA1 MET 417 HB2 -0.01 -0.06 0.10 -0.04 2.15 2.14 1d7kA1 MET 417 HB3 -0.27 0.12 0.19 -0.04 2.03 2.04 1d7kA1 MET 417 HG2 -0.11 0.05 -0.20 -0.04 2.63 2.33 1d7kA1 MET 417 HG3 -0.04 0.03 -0.03 -0.04 2.56 2.48 1d7kA1 MET 417 HE3 0.06 -0.03 -0.05 -0.04 2.10 2.04 1d7kA1 GLN 418 H -0.45 0.42 0.01 -0.55 8.47 7.90 1d7kA1 GLN 418 HA -0.28 0.04 0.50 -0.75 4.36 3.87 1d7kA1 GLN 418 HB2 -0.33 0.08 -0.02 -0.04 2.15 1.83 1d7kA1 GLN 418 HB3 -0.31 -0.02 -0.04 -0.04 2.02 1.62 1d7kA1 GLN 418 HG2 -1.25 0.11 -0.00 -0.04 2.40 1.22 1d7kA1 GLN 418 HG3 -0.94 -0.08 -0.02 -0.04 2.39 1.30 1d7kA1 GLN 418 HE21 -0.95 -0.04 -0.03 -0.04 6.97 5.92 1d7kA1 GLN 418 HE22 -1.80 0.25 0.09 -0.04 7.69 6.19 1d7kA1 GLN 419 H -0.17 0.43 -0.22 -0.55 8.47 7.97 1d7kA1 GLN 419 HA -0.13 0.04 0.75 -0.75 4.36 4.27 1d7kA1 GLN 419 HB2 -0.23 0.06 0.25 -0.04 2.15 2.20 1d7kA1 GLN 419 HB3 -0.22 -0.05 0.09 -0.04 2.02 1.80 1d7kA1 GLN 419 HG2 -0.11 -0.05 0.07 -0.04 2.40 2.27 1d7kA1 GLN 419 HG3 -0.12 0.06 0.06 -0.04 2.39 2.35 1d7kA1 GLN 419 HE21 -0.05 -0.08 -0.02 -0.04 6.97 6.78 1d7kA1 GLN 419 HE22 -0.06 -0.02 -0.01 -0.04 7.69 7.57 1d7kA1 PHE 420 H -0.11 0.44 0.01 -0.55 8.34 8.13 1d7kA1 PHE 420 HA -0.00 -0.00 0.70 -0.75 4.62 4.56 1d7kA1 PHE 420 HB2 -0.06 0.03 0.10 -0.04 3.15 3.18 1d7kA1 PHE 420 HB3 -0.03 0.19 -0.07 -0.04 3.06 3.10 1d7kA1 PHE 420 HD2 0.04 0.01 -0.03 -0.04 7.28 7.26 1d7kA1 PHE 420 HE2 0.12 -0.09 -0.02 -0.04 7.38 7.35 1d7kA1 PHE 420 HZ 0.11 -0.10 -0.04 -0.04 7.32 7.25 1d7kA1 GLN 421 H -0.01 0.12 -0.03 -0.55 8.47 8.00 1d7kA1 GLN 421 HA -0.01 0.26 0.27 -0.75 4.36 4.13 1d7kA1 GLN 421 HB2 -0.11 -0.11 0.00 -0.04 2.15 1.88 1d7kA1 GLN 421 HB3 -0.10 0.03 0.14 -0.04 2.02 2.05 1d7kA1 GLN 421 HG2 -0.05 -0.07 -0.18 -0.04 2.40 2.07 1d7kA1 GLN 421 HG3 -0.03 -0.13 -0.19 -0.04 2.39 2.00 1d7kA1 GLN 421 HE21 -0.01 -0.06 -0.03 -0.04 6.97 6.83 1d7kA1 GLN 421 HE22 -0.01 0.07 -0.06 -0.04 7.69 7.65 1d7kA1 ASN 422 H -0.00 0.05 -0.06 -0.55 8.53 7.97 1d7kA1 ASN 422 HA 0.04 0.10 -0.11 -0.75 4.76 4.04 1d7kA1 ASN 422 HB2 0.06 0.24 -0.14 -0.04 2.88 2.99 1d7kA1 ASN 422 HB3 -0.00 0.01 0.14 -0.04 2.79 2.90 1d7kA1 ASN 422 HD21 -0.02 -0.02 0.08 -0.04 7.03 7.03 1d7kA1 ASN 422 HD22 -0.03 0.07 0.13 -0.04 7.74 7.87 1d7kA1 PRO 423 HA 0.02 0.12 0.22 -0.51 4.44 4.29 1d7kA1 PRO 423 HB2 0.02 -0.22 0.20 -0.04 2.28 2.23 1d7kA1 PRO 423 HB3 0.01 0.01 0.19 -0.04 2.02 2.18 1d7kA1 PRO 423 HG2 0.01 -0.01 0.21 -0.04 2.03 2.20 1d7kA1 PRO 423 HG3 -0.00 -0.03 0.12 -0.04 2.03 2.07 1d7kA1 PRO 423 HD2 0.01 0.63 0.65 -0.04 3.68 4.92 1d7kA1 PRO 423 HD3 -0.00 -0.02 -0.12 -0.04 3.65 3.46 1d7kA1 ASP 424 H 0.03 0.02 0.10 -0.55 8.40 8.00 1d7kA1 ASP 424 HA 0.03 -0.04 0.36 -0.75 4.63 4.22 1d7kA1 ASP 424 HB2 0.08 0.16 -0.35 -0.04 2.71 2.55 1d7kA1 ASP 424 HB3 0.10 -0.02 0.07 -0.04 2.70 2.82 1d7kA1 PHE 425 H 0.12 -0.00 -0.01 -0.55 8.34 7.90 1d7kA1 PHE 425 HA 0.01 -0.07 0.03 -0.75 4.62 3.83 1d7kA1 PHE 425 HB2 0.02 0.39 -0.31 -0.04 3.15 3.21 1d7kA1 PHE 425 HB3 0.02 0.02 0.25 -0.04 3.06 3.31 1d7kA1 PHE 425 HD2 0.02 -0.01 -0.52 -0.04 7.28 6.73 1d7kA1 PHE 425 HE2 0.02 0.02 -0.13 -0.04 7.38 7.24 1d7kA1 PHE 425 HZ 0.02 -0.05 -0.05 -0.04 7.32 7.20 1d7kA1 PRO 426 HA 0.29 0.05 0.34 -0.51 4.44 4.61 1d7kA1 PRO 426 HB2 0.10 0.02 0.11 -0.04 2.28 2.46 1d7kA1 PRO 426 HB3 0.10 -0.01 0.03 -0.04 2.02 2.10 1d7kA1 PRO 426 HG2 0.07 0.01 0.01 -0.04 2.03 2.08 1d7kA1 PRO 426 HG3 0.08 0.06 0.07 -0.04 2.03 2.19 1d7kA1 PRO 426 HD2 0.12 -0.08 0.06 -0.04 3.68 3.74 1d7kA1 PRO 426 HD3 0.15 0.23 0.18 -0.04 3.65 4.18 1d7kA1 PRO 427 HA 0.11 0.08 -0.05 -0.51 4.44 4.06 1d7kA1 PRO 427 HB2 0.03 0.02 0.12 -0.04 2.28 2.41 1d7kA1 PRO 427 HB3 0.05 -0.00 0.07 -0.04 2.02 2.09 1d7kA1 PRO 427 HG2 0.03 0.01 0.07 -0.04 2.03 2.09 1d7kA1 PRO 427 HG3 0.05 0.02 0.03 -0.04 2.03 2.09 1d7kA1 PRO 427 HD2 0.05 0.18 0.17 -0.04 3.68 4.04 1d7kA1 PRO 427 HD3 0.09 0.05 0.17 -0.04 3.65 3.91