============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 61 rings ring int. center anis. iso. PHE 2 1.000 19.936 39.631 -1.048 -99.200 -91.000 TRP 18 1.040 29.598 53.609 11.122 -99.200 -91.000 TRP6 18 1.020 29.492 51.237 11.004 -99.200 -91.000 PHE 22 1.000 33.957 55.838 14.624 -99.200 -91.000 HIS 28 0.900 38.874 57.238 15.847 -99.200 -91.000 TYR 38 0.840 55.904 54.006 20.691 -99.200 -91.000 PHE 58 1.000 53.427 45.251 50.145 -99.200 -91.000 TRP 79 1.040 52.259 23.061 38.807 -99.200 -91.000 TRP6 79 1.020 51.871 20.929 39.779 -99.200 -91.000 PHE 81 1.000 60.304 26.970 40.249 -99.200 -91.000 PHE 100 1.000 65.656 24.559 51.938 -99.200 -91.000 TYR 106 0.840 61.828 14.244 45.178 -99.200 -91.000 PHE 108 1.000 59.271 19.643 34.870 -99.200 -91.000 PHE 109 1.000 62.075 11.453 36.662 -99.200 -91.000 TYR 110 0.840 59.824 10.869 41.730 -99.200 -91.000 TYR 118 0.840 45.194 11.002 35.876 -99.200 -91.000 PHE 119 1.000 47.403 10.063 26.590 -99.200 -91.000 TYR 138 0.840 40.787 19.030 28.192 -99.200 -91.000 TYR 150 0.840 48.777 23.204 48.104 -99.200 -91.000 PHE 153 1.000 52.999 20.773 46.967 -99.200 -91.000 TYR 160 0.840 56.716 9.936 43.522 -99.200 -91.000 TYR 168 0.840 66.264 15.448 40.558 -99.200 -91.000 TYR 173 0.840 67.428 22.535 26.567 -99.200 -91.000 TRP 181 1.040 61.440 15.230 28.733 -99.200 -91.000 TRP6 181 1.020 61.360 15.681 31.049 -99.200 -91.000 PHE 192 1.000 53.909 4.227 23.858 -99.200 -91.000 PHE 222 1.000 62.529 5.359 34.715 -99.200 -91.000 PHE 228 1.000 64.745 14.048 26.290 -99.200 -91.000 PHE 240 1.000 67.375 13.937 52.408 -99.200 -91.000 TRP 242 1.040 70.915 19.820 52.439 -99.200 -91.000 TRP6 242 1.020 69.535 21.077 53.862 -99.200 -91.000 TYR 244 0.840 71.918 22.763 57.267 -99.200 -91.000 HIS 252 0.900 73.987 23.334 61.749 -99.200 -91.000 PHE 261 1.000 64.082 18.561 54.121 -99.200 -91.000 TYR 265 0.840 64.683 18.524 59.201 -99.200 -91.000 HIS 282 0.900 29.550 26.513 39.051 -99.200 -91.000 TYR 284 0.840 30.363 33.239 45.929 -99.200 -91.000 TYR 304 0.840 39.738 23.870 42.501 -99.200 -91.000 PHE 327 1.000 49.298 27.311 44.913 -99.200 -91.000 PHE 328 1.000 48.359 35.214 44.192 -99.200 -91.000 HIS 331 0.900 43.260 35.684 32.363 -99.200 -91.000 PHE 335 1.000 43.213 44.773 32.953 -99.200 -91.000 TRP 348 1.040 48.747 49.191 30.988 -99.200 -91.000 TRP6 348 1.020 48.701 47.641 32.771 -99.200 -91.000 TYR 350 0.840 43.843 49.339 27.423 -99.200 -91.000 TYR 355 0.840 39.098 47.762 25.282 -99.200 -91.000 TYR 367 0.840 29.219 34.658 27.228 -99.200 -91.000 HIS 368 0.900 37.941 30.262 25.376 -99.200 -91.000 HIS 374 0.900 52.621 32.639 37.124 -99.200 -91.000 HIS 382 0.900 49.870 49.314 54.391 -99.200 -91.000 TYR 393 0.840 45.821 40.969 49.249 -99.200 -91.000 TRP 399 1.040 57.393 34.484 35.804 -99.200 -91.000 TRP6 399 1.020 55.732 36.100 35.335 -99.200 -91.000 TYR 409 0.840 55.541 40.634 39.228 -99.200 -91.000 TYR 415 0.840 45.553 41.232 38.914 -99.200 -91.000 PHE 416 1.000 42.524 37.640 46.853 -99.200 -91.000 TYR 419 0.840 40.916 40.405 35.304 -99.200 -91.000 PHE 421 1.000 39.965 33.428 37.718 -99.200 -91.000 PHE 438 1.000 37.093 21.604 51.862 -99.200 -91.000 TRP 451 1.040 34.491 20.311 28.421 -99.200 -91.000 TRP6 451 1.020 34.282 18.027 27.867 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a6rA1 ALA -4 HA 0.04 0.07 0.19 -0.75 4.34 3.88 1a6rA1 ALA -4 HB3 0.07 0.00 0.12 -0.04 1.41 1.56 1a6rA1 PHE -3 H 0.20 0.17 0.11 -0.55 8.34 8.27 1a6rA1 PHE -3 HA 0.00 0.09 0.37 -0.75 4.62 4.32 1a6rA1 PHE -3 HB2 0.00 0.04 0.13 -0.04 3.15 3.28 1a6rA1 PHE -3 HB3 0.00 -0.02 0.14 -0.04 3.06 3.14 1a6rA1 PHE -3 HD2 -0.00 -0.00 -0.03 -0.04 7.28 7.21 1a6rA1 PHE -3 HE2 -0.00 0.02 -0.03 -0.04 7.38 7.33 1a6rA1 PHE -3 HZ -0.00 0.02 -0.02 -0.04 7.32 7.27 1a6rA1 GLN -2 H 0.06 0.14 -0.10 -0.55 8.47 8.02 1a6rA1 GLN -2 HA -0.32 0.07 0.44 -0.75 4.36 3.80 1a6rA1 GLN -2 HB2 -0.00 0.04 0.06 -0.04 2.15 2.20 1a6rA1 GLN -2 HB3 -0.04 0.05 -0.00 -0.04 2.02 1.98 1a6rA1 GLN -2 HG2 0.04 0.01 0.03 -0.04 2.40 2.43 1a6rA1 GLN -2 HG3 0.11 -0.03 0.05 -0.04 2.39 2.48 1a6rA1 GLN -2 HE21 0.04 0.02 0.00 -0.04 6.97 6.99 1a6rA1 GLN -2 HE22 0.07 -0.02 0.01 -0.04 7.69 7.72 1a6rA1 GLY -1 H -0.04 0.22 -0.28 -0.55 8.43 7.77 1a6rA1 GLY -1 HA2 -0.04 0.04 0.38 -0.51 4.01 3.88 1a6rA1 GLY -1 HA3 -0.03 0.12 0.27 -0.51 4.01 3.85 1a6rA1 ALA 0 H -0.08 0.53 -0.10 -0.55 8.40 8.20 1a6rA1 ALA 0 HA -0.04 0.03 0.30 -0.75 4.34 3.88 1a6rA1 ALA 0 HB3 -0.04 0.02 0.06 -0.04 1.41 1.40 1a6rA1 MET 1 H -0.33 0.49 -0.24 -0.55 8.47 7.84 1a6rA1 MET 1 HA -0.19 -0.01 0.45 -0.75 4.52 4.02 1a6rA1 MET 1 HB2 -0.47 0.09 0.25 -0.04 2.15 1.98 1a6rA1 MET 1 HB3 -0.26 -0.05 0.03 -0.04 2.03 1.72 1a6rA1 MET 1 HG2 -0.96 0.01 0.04 -0.04 2.63 1.68 1a6rA1 MET 1 HG3 -1.28 -0.07 -0.02 -0.04 2.56 1.14 1a6rA1 MET 1 HE3 0.03 -0.01 -0.01 -0.04 2.10 2.07 1a6rA1 ALA 2 H -0.13 0.66 0.00 -0.55 8.40 8.39 1a6rA1 ALA 2 HA -0.06 -0.03 0.33 -0.75 4.34 3.82 1a6rA1 ALA 2 HB3 -0.04 -0.02 0.10 -0.04 1.41 1.41 1a6rA1 SER 3 H -0.05 0.44 -0.32 -0.55 8.46 7.99 1a6rA1 SER 3 HA 0.01 0.09 0.75 -0.75 4.49 4.59 1a6rA1 SER 3 HB2 -0.01 0.03 0.02 -0.04 3.95 3.94 1a6rA1 SER 3 HB3 0.01 -0.08 0.10 -0.04 3.93 3.92 1a6rA1 SER 4 H -0.04 0.34 -0.37 -0.55 8.46 7.85 1a6rA1 SER 4 HA 0.00 0.03 0.58 -0.75 4.49 4.35 1a6rA1 SER 4 HB2 -0.04 0.14 0.11 -0.04 3.95 4.11 1a6rA1 SER 4 HB3 -0.01 -0.08 0.10 -0.04 3.93 3.89 1a6rA1 ILE 5 H 0.01 0.11 0.15 -0.55 8.25 7.97 1a6rA1 ILE 5 HA 0.05 0.12 0.67 -0.75 4.18 4.26 1a6rA1 ILE 5 HB 0.03 -0.03 0.18 -0.04 1.89 2.03 1a6rA1 ILE 5 HG12 0.05 0.05 0.02 -0.04 1.49 1.56 1a6rA1 ILE 5 HG13 0.06 -0.01 0.03 -0.04 1.21 1.25 1a6rA1 ILE 5 HG23 0.04 -0.03 -0.17 -0.04 0.93 0.73 1a6rA1 ILE 5 HD13 0.13 0.01 0.02 -0.04 0.88 0.99 1a6rA1 ASP 6 H -0.06 0.22 0.13 -0.55 8.40 8.14 1a6rA1 ASP 6 HA -0.05 0.19 0.88 -0.75 4.63 4.89 1a6rA1 ASP 6 HB2 -0.09 0.22 0.00 -0.04 2.71 2.80 1a6rA1 ASP 6 HB3 -0.18 -0.02 0.15 -0.04 2.70 2.61 1a6rA1 ILE 7 H -0.05 0.23 0.13 -0.55 8.25 8.01 1a6rA1 ILE 7 HA -0.04 0.11 0.34 -0.75 4.18 3.84 1a6rA1 ILE 7 HB -0.03 -0.01 0.13 -0.04 1.89 1.94 1a6rA1 ILE 7 HG12 -0.01 0.04 -0.02 -0.04 1.49 1.47 1a6rA1 ILE 7 HG13 -0.02 0.01 0.04 -0.04 1.21 1.19 1a6rA1 ILE 7 HG23 -0.02 0.02 -0.05 -0.04 0.93 0.84 1a6rA1 ILE 7 HD13 -0.01 0.02 0.03 -0.04 0.88 0.88 1a6rA1 SER 8 H -0.09 0.11 -0.06 -0.55 8.46 7.87 1a6rA1 SER 8 HA -0.09 0.11 0.39 -0.75 4.49 4.15 1a6rA1 SER 8 HB2 -0.07 0.05 0.09 -0.04 3.95 3.97 1a6rA1 SER 8 HB3 -0.11 -0.03 0.11 -0.04 3.93 3.86 1a6rA1 LYS 9 H -0.23 0.04 -0.30 -0.55 8.42 7.37 1a6rA1 LYS 9 HA -0.53 0.06 0.29 -0.75 4.32 3.38 1a6rA1 LYS 9 HB2 -0.40 -0.02 0.10 -0.04 1.87 1.51 1a6rA1 LYS 9 HB3 -0.53 0.11 0.15 -0.04 1.79 1.48 1a6rA1 LYS 9 HG2 -2.58 -0.01 -0.14 -0.04 1.46 -1.31 1a6rA1 LYS 9 HG3 -0.91 -0.01 0.04 -0.04 1.46 0.54 1a6rA1 LYS 9 HD2 -0.54 0.02 0.04 -0.04 1.69 1.16 1a6rA1 LYS 9 HD3 -0.45 0.02 0.01 -0.04 1.68 1.23 1a6rA1 LYS 9 HE2 -0.22 -0.04 0.03 -0.04 2.99 2.71 1a6rA1 LYS 9 HE3 -0.22 -0.06 0.05 -0.04 2.99 2.72 1a6rA1 ILE 10 H -0.25 0.51 -0.06 -0.55 8.25 7.91 1a6rA1 ILE 10 HA 0.15 0.05 0.44 -0.75 4.18 4.07 1a6rA1 ILE 10 HB 0.20 0.00 0.07 -0.04 1.89 2.12 1a6rA1 ILE 10 HG12 -0.03 0.07 0.13 -0.04 1.49 1.61 1a6rA1 ILE 10 HG13 0.02 0.05 -0.05 -0.04 1.21 1.19 1a6rA1 ILE 10 HG23 0.17 0.04 0.04 -0.04 0.93 1.13 1a6rA1 ILE 10 HD13 0.05 -0.01 -0.05 -0.04 0.88 0.83 1a6rA1 ASN 11 H -0.09 0.49 -0.21 -0.55 8.53 8.18 1a6rA1 ASN 11 HA 0.03 0.04 0.48 -0.75 4.76 4.56 1a6rA1 ASN 11 HB2 -0.05 0.12 0.20 -0.04 2.88 3.11 1a6rA1 ASN 11 HB3 -0.02 -0.04 0.06 -0.04 2.79 2.75 1a6rA1 ASN 11 HD21 0.00 -0.06 0.00 -0.04 7.03 6.93 1a6rA1 ASN 11 HD22 -0.03 0.47 0.10 -0.04 7.74 8.24 1a6rA1 SER 12 H -0.18 0.53 -0.14 -0.55 8.46 8.13 1a6rA1 SER 12 HA -0.07 0.02 0.47 -0.75 4.49 4.15 1a6rA1 SER 12 HB2 -0.33 0.12 0.18 -0.04 3.95 3.88 1a6rA1 SER 12 HB3 -0.14 -0.05 0.05 -0.04 3.93 3.75 1a6rA1 TRP 13 H -0.13 0.60 -0.02 -0.55 7.97 7.88 1a6rA1 TRP 13 HA -0.39 0.01 0.41 -0.75 4.62 3.91 1a6rA1 TRP 13 HB2 -0.02 0.10 0.18 -0.04 3.23 3.45 1a6rA1 TRP 13 HB3 -0.18 -0.03 0.01 -0.04 3.23 2.99 1a6rA1 TRP 13 HD1 -0.20 -0.03 -0.01 -0.04 7.22 6.94 1a6rA1 TRP 13 HE1 -0.04 -0.02 -0.01 -0.04 10.20 10.10 1a6rA1 TRP 13 HE3 0.07 -0.00 -0.00 -0.04 7.59 7.62 1a6rA1 TRP 13 HZ2 0.01 0.01 -0.00 -0.04 7.44 7.41 1a6rA1 TRP 13 HZ3 0.04 -0.00 -0.01 -0.04 7.13 7.12 1a6rA1 TRP 13 HH2 0.02 0.05 0.00 -0.04 7.19 7.22 1a6rA1 ASN 14 H 0.14 0.53 -0.24 -0.55 8.53 8.40 1a6rA1 ASN 14 HA 0.23 -0.01 0.41 -0.75 4.76 4.64 1a6rA1 ASN 14 HB2 0.15 0.09 0.15 -0.04 2.88 3.23 1a6rA1 ASN 14 HB3 0.07 0.12 0.17 -0.04 2.79 3.11 1a6rA1 ASN 14 HD21 0.09 -0.02 -0.06 -0.04 7.03 7.00 1a6rA1 ASN 14 HD22 0.06 0.02 -0.07 -0.04 7.74 7.72 1a6rA1 LYS 15 H 0.00 0.55 -0.13 -0.55 8.42 8.28 1a6rA1 LYS 15 HA 0.02 -0.01 0.39 -0.75 4.32 3.96 1a6rA1 LYS 15 HB2 -0.01 0.10 0.19 -0.04 1.87 2.11 1a6rA1 LYS 15 HB3 -0.03 0.09 0.14 -0.04 1.79 1.95 1a6rA1 LYS 15 HG2 -0.01 -0.01 -0.03 -0.04 1.46 1.36 1a6rA1 LYS 15 HG3 0.00 -0.03 0.05 -0.04 1.46 1.45 1a6rA1 LYS 15 HD2 -0.01 -0.02 0.01 -0.04 1.69 1.63 1a6rA1 LYS 15 HD3 -0.02 0.01 0.01 -0.04 1.68 1.63 1a6rA1 LYS 15 HE2 -0.01 0.00 -0.02 -0.04 2.99 2.92 1a6rA1 LYS 15 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.93 1a6rA1 GLU 16 H -0.11 0.47 -0.21 -0.55 8.60 8.20 1a6rA1 GLU 16 HA -0.06 0.01 0.39 -0.75 4.29 3.87 1a6rA1 GLU 16 HB2 -0.10 -0.03 0.10 -0.04 2.09 2.02 1a6rA1 GLU 16 HB3 -0.34 0.10 0.18 -0.04 1.99 1.89 1a6rA1 GLU 16 HG2 -0.18 0.00 -0.30 -0.04 2.34 1.82 1a6rA1 GLU 16 HG3 -0.07 -0.05 0.03 -0.04 2.34 2.21 1a6rA1 PHE 17 H -0.35 0.66 0.00 -0.55 8.34 8.10 1a6rA1 PHE 17 HA -0.23 -0.01 0.53 -0.75 4.62 4.16 1a6rA1 PHE 17 HB2 -0.34 0.08 0.16 -0.04 3.15 3.01 1a6rA1 PHE 17 HB3 -1.74 -0.07 0.04 -0.04 3.06 1.25 1a6rA1 PHE 17 HD2 -0.12 -0.03 -0.05 -0.04 7.28 7.04 1a6rA1 PHE 17 HE2 -0.12 -0.03 -0.03 -0.04 7.38 7.15 1a6rA1 PHE 17 HZ -0.38 -0.02 -0.00 -0.04 7.32 6.88 1a6rA1 GLN 18 H 0.07 0.68 -0.11 -0.55 8.47 8.56 1a6rA1 GLN 18 HA 0.22 -0.00 0.36 -0.75 4.36 4.18 1a6rA1 GLN 18 HB2 0.07 0.14 0.09 -0.04 2.15 2.40 1a6rA1 GLN 18 HB3 0.09 -0.07 0.07 -0.04 2.02 2.08 1a6rA1 GLN 18 HG2 0.16 0.14 0.05 -0.04 2.40 2.71 1a6rA1 GLN 18 HG3 0.10 -0.06 -0.02 -0.04 2.39 2.37 1a6rA1 GLN 18 HE21 0.20 -0.00 -0.06 -0.04 6.97 7.06 1a6rA1 GLN 18 HE22 0.28 -0.00 -0.04 -0.04 7.69 7.89 1a6rA1 SER 19 H 0.04 0.35 -0.56 -0.55 8.46 7.74 1a6rA1 SER 19 HA 0.04 0.07 0.61 -0.75 4.49 4.46 1a6rA1 SER 19 HB2 0.02 -0.10 0.13 -0.04 3.95 3.96 1a6rA1 SER 19 HB3 0.02 0.07 0.09 -0.04 3.93 4.07 1a6rA1 ASP 20 H 0.09 0.50 -0.23 -0.55 8.40 8.21 1a6rA1 ASP 20 HA 0.06 0.09 0.85 -0.75 4.63 4.88 1a6rA1 ASP 20 HB2 0.09 0.10 0.14 -0.04 2.71 3.00 1a6rA1 ASP 20 HB3 0.15 0.12 0.25 -0.04 2.70 3.18 1a6rA1 LEU 21 H 0.06 0.19 0.19 -0.55 8.37 8.26 1a6rA1 LEU 21 HA 0.06 0.14 0.35 -0.75 4.35 4.15 1a6rA1 LEU 21 HB2 0.04 0.07 0.14 -0.04 1.64 1.85 1a6rA1 LEU 21 HB3 0.04 -0.02 0.05 -0.04 1.64 1.66 1a6rA1 LEU 21 HG 0.03 -0.03 -0.01 -0.04 1.64 1.59 1a6rA1 LEU 21 HD13 0.03 0.02 0.02 -0.04 0.93 0.96 1a6rA1 LEU 21 HD23 0.02 0.01 -0.00 -0.04 0.89 0.87 1a6rA1 THR 22 H 0.06 0.10 -0.03 -0.55 8.28 7.86 1a6rA1 THR 22 HA 0.03 0.10 0.55 -0.75 4.39 4.31 1a6rA1 THR 22 HB 0.07 0.00 0.06 -0.04 4.32 4.41 1a6rA1 THR 22 HG23 0.03 0.01 0.06 -0.04 1.22 1.28 1a6rA1 HIS 23 H 0.17 0.08 -0.31 -0.55 8.41 7.80 1a6rA1 HIS 23 HA 0.01 0.04 0.37 -0.75 4.63 4.29 1a6rA1 HIS 23 HB2 0.06 -0.09 0.12 -0.04 3.26 3.32 1a6rA1 HIS 23 HB3 0.08 0.35 0.15 -0.04 3.20 3.74 1a6rA1 HIS 23 HD2 0.10 0.03 -0.37 -0.04 6.97 6.69 1a6rA1 HIS 23 HE1 -0.27 0.01 -0.02 -0.04 7.75 7.42 1a6rA1 GLN 24 H 0.14 0.57 -0.03 -0.55 8.47 8.60 1a6rA1 GLN 24 HA 0.07 0.02 0.41 -0.75 4.36 4.11 1a6rA1 GLN 24 HB2 0.06 0.02 0.14 -0.04 2.15 2.32 1a6rA1 GLN 24 HB3 0.05 -0.05 0.02 -0.04 2.02 2.00 1a6rA1 GLN 24 HG2 0.10 -0.03 0.10 -0.04 2.40 2.52 1a6rA1 GLN 24 HG3 0.12 0.27 0.02 -0.04 2.39 2.75 1a6rA1 GLN 24 HE21 0.04 -0.07 -0.01 -0.04 6.97 6.89 1a6rA1 GLN 24 HE22 0.05 -0.05 0.01 -0.04 7.69 7.66 1a6rA1 LEU 25 H 0.03 0.52 -0.26 -0.55 8.37 8.11 1a6rA1 LEU 25 HA 0.01 0.02 0.47 -0.75 4.35 4.09 1a6rA1 LEU 25 HB2 0.01 -0.00 0.13 -0.04 1.64 1.74 1a6rA1 LEU 25 HB3 0.01 0.11 0.21 -0.04 1.64 1.93 1a6rA1 LEU 25 HG -0.00 0.00 -0.22 -0.04 1.64 1.37 1a6rA1 LEU 25 HD13 0.00 -0.02 0.06 -0.04 0.93 0.94 1a6rA1 LEU 25 HD23 0.00 -0.01 0.01 -0.04 0.89 0.85 1a6rA1 ALA 26 H -0.04 0.65 -0.01 -0.55 8.40 8.45 1a6rA1 ALA 26 HA -0.04 -0.02 0.42 -0.75 4.34 3.94 1a6rA1 ALA 26 HB3 -0.10 0.02 0.13 -0.04 1.41 1.41 1a6rA1 THR 27 H -0.17 0.71 -0.08 -0.55 8.28 8.19 1a6rA1 THR 27 HA -0.10 0.01 0.39 -0.75 4.39 3.93 1a6rA1 THR 27 HB -0.28 -0.01 0.07 -0.04 4.32 4.06 1a6rA1 THR 27 HG23 -0.03 0.06 0.01 -0.04 1.22 1.22 1a6rA1 THR 28 H -0.03 0.36 -0.40 -0.55 8.28 7.66 1a6rA1 THR 28 HA -0.00 0.02 0.42 -0.75 4.39 4.08 1a6rA1 THR 28 HB 0.01 0.13 0.23 -0.04 4.32 4.64 1a6rA1 THR 28 HG23 0.02 -0.03 -0.06 -0.04 1.22 1.10 1a6rA1 VAL 29 H -0.00 0.53 0.00 -0.55 8.24 8.22 1a6rA1 VAL 29 HA 0.07 0.02 0.37 -0.75 4.13 3.84 1a6rA1 VAL 29 HB 0.01 0.08 0.16 -0.04 2.12 2.33 1a6rA1 VAL 29 HG13 0.06 -0.02 -0.07 -0.04 0.97 0.90 1a6rA1 VAL 29 HG23 0.02 0.05 0.06 -0.04 0.95 1.04 1a6rA1 LEU 30 H -0.01 0.69 -0.05 -0.55 8.37 8.44 1a6rA1 LEU 30 HA 0.01 0.07 0.40 -0.75 4.35 4.08 1a6rA1 LEU 30 HB2 -0.04 0.09 0.06 -0.04 1.64 1.71 1a6rA1 LEU 30 HB3 -0.03 -0.08 0.11 -0.04 1.64 1.61 1a6rA1 LEU 30 HG -0.03 0.10 0.10 -0.04 1.64 1.77 1a6rA1 LEU 30 HD13 -0.05 -0.02 -0.02 -0.04 0.93 0.79 1a6rA1 LEU 30 HD23 -0.01 -0.03 -0.04 -0.04 0.89 0.76 1a6rA1 LYS 31 H -0.02 0.35 -0.54 -0.55 8.42 7.66 1a6rA1 LYS 31 HA -0.03 0.06 0.69 -0.75 4.32 4.28 1a6rA1 LYS 31 HB2 -0.02 0.20 0.13 -0.04 1.87 2.14 1a6rA1 LYS 31 HB3 -0.03 -0.09 0.11 -0.04 1.79 1.74 1a6rA1 LYS 31 HG2 -0.02 -0.07 0.03 -0.04 1.46 1.36 1a6rA1 LYS 31 HG3 -0.02 0.24 0.07 -0.04 1.46 1.71 1a6rA1 LYS 31 HD2 -0.01 -0.05 0.03 -0.04 1.69 1.62 1a6rA1 LYS 31 HD3 -0.00 -0.07 0.01 -0.04 1.68 1.57 1a6rA1 LYS 31 HE2 -0.01 0.08 0.03 -0.04 2.99 3.06 1a6rA1 LYS 31 HE3 0.00 -0.09 -0.01 -0.04 2.99 2.86 1a6rA1 ASN 32 H -0.03 0.43 -0.19 -0.55 8.53 8.19 1a6rA1 ASN 32 HA -0.21 0.15 0.83 -0.75 4.76 4.78 1a6rA1 ASN 32 HB2 0.06 0.12 0.14 -0.04 2.88 3.17 1a6rA1 ASN 32 HB3 -0.35 -0.10 -0.03 -0.04 2.79 2.27 1a6rA1 ASN 32 HD21 0.03 -0.06 -0.04 -0.04 7.03 6.92 1a6rA1 ASN 32 HD22 0.11 -0.07 -0.03 -0.04 7.74 7.71 1a6rA1 TYR 33 H 0.02 0.42 0.18 -0.55 8.29 8.35 1a6rA1 TYR 33 HA -0.01 0.16 0.79 -0.75 4.56 4.75 1a6rA1 TYR 33 HB2 -0.01 0.02 -0.04 -0.04 3.06 2.99 1a6rA1 TYR 33 HB3 0.00 -0.11 0.04 -0.04 2.98 2.87 1a6rA1 TYR 33 HD2 -0.00 -0.02 -0.01 -0.04 7.15 7.07 1a6rA1 TYR 33 HE2 -0.00 -0.02 -0.02 -0.04 6.85 6.76 1a6rA1 ASN 34 H 0.12 0.11 0.13 -0.55 8.53 8.34 1a6rA1 ASN 34 HA 0.01 0.15 0.41 -0.75 4.76 4.58 1a6rA1 ASN 34 HB2 0.03 0.12 0.16 -0.04 2.88 3.15 1a6rA1 ASN 34 HB3 0.07 -0.14 0.14 -0.04 2.79 2.82 1a6rA1 ASN 34 HD21 -0.03 0.04 0.05 -0.04 7.03 7.04 1a6rA1 ASN 34 HD22 -0.01 0.07 0.05 -0.04 7.74 7.82 1a6rA1 ALA 35 H 0.00 0.21 0.20 -0.55 8.40 8.27 1a6rA1 ALA 35 HA 0.00 0.14 0.34 -0.75 4.34 4.07 1a6rA1 ALA 35 HB3 0.02 0.03 0.10 -0.04 1.41 1.53 1a6rA1 ASP 36 H 0.00 0.09 -0.23 -0.55 8.40 7.71 1a6rA1 ASP 36 HA 0.07 0.08 0.31 -0.75 4.63 4.33 1a6rA1 ASP 36 HB2 -0.03 -0.02 0.03 -0.04 2.71 2.65 1a6rA1 ASP 36 HB3 0.06 0.03 -0.04 -0.04 2.70 2.70 1a6rA1 ASP 37 H 0.10 0.14 -0.29 -0.55 8.40 7.79 1a6rA1 ASP 37 HA 0.13 0.05 0.49 -0.75 4.63 4.55 1a6rA1 ASP 37 HB2 0.13 0.08 0.15 -0.04 2.71 3.03 1a6rA1 ASP 37 HB3 0.06 0.06 -0.02 -0.04 2.70 2.76 1a6rA1 ALA 38 H 0.08 0.53 -0.14 -0.55 8.40 8.33 1a6rA1 ALA 38 HA -0.04 0.04 0.37 -0.75 4.34 3.96 1a6rA1 ALA 38 HB3 0.04 -0.00 -0.05 -0.04 1.41 1.37 1a6rA1 LEU 39 H 0.04 0.62 -0.14 -0.55 8.37 8.34 1a6rA1 LEU 39 HA -0.04 0.20 0.59 -0.75 4.35 4.35 1a6rA1 LEU 39 HB2 -0.19 0.05 -0.06 -0.04 1.64 1.40 1a6rA1 LEU 39 HB3 -0.19 -0.25 -0.08 -0.04 1.64 1.07 1a6rA1 LEU 39 HG -0.15 0.06 -0.02 -0.04 1.64 1.48 1a6rA1 LEU 39 HD13 -0.66 -0.02 -0.16 -0.04 0.93 0.05 1a6rA1 LEU 39 HD23 -0.10 0.04 -0.16 -0.04 0.89 0.64 1a6rA1 LEU 40 H 0.14 0.32 -0.40 -0.55 8.37 7.89 1a6rA1 LEU 40 HA -0.55 -0.03 0.50 -0.75 4.35 3.51 1a6rA1 LEU 40 HB2 0.02 0.11 0.15 -0.04 1.64 1.87 1a6rA1 LEU 40 HB3 -0.06 0.09 0.09 -0.04 1.64 1.73 1a6rA1 LEU 40 HG -0.25 -0.05 -0.39 -0.04 1.64 0.91 1a6rA1 LEU 40 HD13 -0.59 -0.01 -0.03 -0.04 0.93 0.26 1a6rA1 LEU 40 HD23 -0.09 -0.01 -0.05 -0.04 0.89 0.70 1a6rA1 ASN 41 H -0.35 0.65 0.44 -0.55 8.53 8.72 1a6rA1 ASN 41 HA -0.10 0.15 0.79 -0.75 4.76 4.84 1a6rA1 ASN 41 HB2 -0.08 0.05 0.09 -0.04 2.88 2.90 1a6rA1 ASN 41 HB3 -0.13 0.02 0.28 -0.04 2.79 2.92 1a6rA1 ASN 41 HD21 -0.03 0.01 -0.00 -0.04 7.03 6.97 1a6rA1 ASN 41 HD22 -0.02 0.11 -0.03 -0.04 7.74 7.75 1a6rA1 LYS 42 H -0.09 0.36 0.17 -0.55 8.42 8.31 1a6rA1 LYS 42 HA -0.11 0.03 0.40 -0.75 4.32 3.89 1a6rA1 LYS 42 HB2 -0.07 0.05 0.13 -0.04 1.87 1.94 1a6rA1 LYS 42 HB3 -0.07 0.03 0.05 -0.04 1.79 1.76 1a6rA1 LYS 42 HG2 -0.08 -0.01 0.00 -0.04 1.46 1.33 1a6rA1 LYS 42 HG3 -0.10 0.02 -0.06 -0.04 1.46 1.27 1a6rA1 LYS 42 HD2 -0.06 0.05 0.03 -0.04 1.69 1.67 1a6rA1 LYS 42 HD3 -0.06 -0.00 0.01 -0.04 1.68 1.59 1a6rA1 LYS 42 HE2 -0.06 -0.02 -0.02 -0.04 2.99 2.85 1a6rA1 LYS 42 HE3 -0.06 0.04 -0.01 -0.04 2.99 2.91 1a6rA1 THR 43 H -0.07 0.11 -0.19 -0.55 8.28 7.59 1a6rA1 THR 43 HA -0.05 0.12 0.42 -0.75 4.39 4.13 1a6rA1 THR 43 HB -0.04 -0.01 0.02 -0.04 4.32 4.25 1a6rA1 THR 43 HG23 -0.03 0.02 -0.03 -0.04 1.22 1.14 1a6rA1 ARG 44 H -0.08 0.13 -0.20 -0.55 8.46 7.76 1a6rA1 ARG 44 HA -0.05 0.07 0.45 -0.75 4.34 4.06 1a6rA1 ARG 44 HB2 -0.05 -0.00 0.07 -0.04 1.90 1.87 1a6rA1 ARG 44 HB3 -0.11 0.20 0.21 -0.04 1.80 2.06 1a6rA1 ARG 44 HG2 -0.08 0.08 -0.21 -0.04 1.67 1.42 1a6rA1 ARG 44 HG3 -0.09 -0.06 -0.30 -0.04 1.67 1.18 1a6rA1 ARG 44 HD2 -0.03 -0.02 -0.00 -0.04 3.22 3.12 1a6rA1 ARG 44 HD3 -0.02 0.05 -0.05 -0.04 3.22 3.16 1a6rA1 LEU 45 H -0.13 0.61 0.06 -0.55 8.37 8.37 1a6rA1 LEU 45 HA -0.12 -0.05 0.32 -0.75 4.35 3.75 1a6rA1 LEU 45 HB2 -0.19 0.01 0.04 -0.04 1.64 1.46 1a6rA1 LEU 45 HB3 -0.12 0.03 0.11 -0.04 1.64 1.62 1a6rA1 LEU 45 HG -0.09 0.08 -0.20 -0.04 1.64 1.39 1a6rA1 LEU 45 HD13 -0.12 -0.03 -0.02 -0.04 0.93 0.72 1a6rA1 LEU 45 HD23 -0.11 -0.00 -0.06 -0.04 0.89 0.67 1a6rA1 GLN 46 H -0.08 0.51 -0.34 -0.55 8.47 8.02 1a6rA1 GLN 46 HA -0.06 0.01 0.27 -0.75 4.36 3.82 1a6rA1 GLN 46 HB2 -0.05 0.02 0.13 -0.04 2.15 2.21 1a6rA1 GLN 46 HB3 -0.05 0.15 0.10 -0.04 2.02 2.18 1a6rA1 GLN 46 HG2 -0.04 -0.05 -0.02 -0.04 2.40 2.25 1a6rA1 GLN 46 HG3 -0.05 0.02 -0.21 -0.04 2.39 2.11 1a6rA1 GLN 46 HE21 -0.04 -0.02 0.04 -0.04 6.97 6.90 1a6rA1 GLN 46 HE22 -0.05 0.04 0.09 -0.04 7.69 7.72 1a6rA1 LYS 47 H -0.06 0.26 -0.41 -0.55 8.42 7.65 1a6rA1 LYS 47 HA -0.06 0.14 0.70 -0.75 4.32 4.35 1a6rA1 LYS 47 HB2 -0.04 -0.01 0.06 -0.04 1.87 1.83 1a6rA1 LYS 47 HB3 -0.05 0.04 0.11 -0.04 1.79 1.85 1a6rA1 LYS 47 HG2 -0.05 -0.01 -0.20 -0.04 1.46 1.15 1a6rA1 LYS 47 HG3 -0.05 -0.00 0.03 -0.04 1.46 1.40 1a6rA1 LYS 47 HD2 -0.03 0.00 -0.01 -0.04 1.69 1.61 1a6rA1 LYS 47 HD3 -0.03 -0.03 -0.04 -0.04 1.68 1.54 1a6rA1 LYS 47 HE2 -0.03 -0.02 -0.03 -0.04 2.99 2.86 1a6rA1 LYS 47 HE3 -0.03 0.01 -0.01 -0.04 2.99 2.91 1a6rA1 GLN 48 H -0.06 0.57 0.05 -0.55 8.47 8.48 1a6rA1 GLN 48 HA -0.05 0.05 0.49 -0.75 4.36 4.10 1a6rA1 GLN 48 HB2 -0.07 -0.01 -0.03 -0.04 2.15 2.00 1a6rA1 GLN 48 HB3 -0.03 -0.09 0.00 -0.04 2.02 1.86 1a6rA1 GLN 48 HG2 -0.05 0.24 0.01 -0.04 2.40 2.56 1a6rA1 GLN 48 HG3 -0.03 -0.14 -0.09 -0.04 2.39 2.09 1a6rA1 GLN 48 HE21 -0.02 -0.01 -0.06 -0.04 6.97 6.84 1a6rA1 GLN 48 HE22 -0.03 0.04 -0.05 -0.04 7.69 7.60 1a6rA1 ASP 49 H -0.07 0.66 -0.20 -0.55 8.40 8.24 1a6rA1 ASP 49 HA -0.05 0.01 0.42 -0.75 4.63 4.25 1a6rA1 ASP 49 HB2 -0.07 -0.08 0.05 -0.04 2.71 2.57 1a6rA1 ASP 49 HB3 -0.07 0.06 0.12 -0.04 2.70 2.78 1a6rA1 ASN 50 H -0.09 0.46 0.09 -0.55 8.53 8.45 1a6rA1 ASN 50 HA -0.15 0.13 0.87 -0.75 4.76 4.86 1a6rA1 ASN 50 HB2 -0.15 0.21 -0.16 -0.04 2.88 2.74 1a6rA1 ASN 50 HB3 -0.23 -0.04 0.11 -0.04 2.79 2.59 1a6rA1 ASN 50 HD21 -0.23 -0.06 -0.01 -0.04 7.03 6.69 1a6rA1 ASN 50 HD22 -0.18 0.06 -0.00 -0.04 7.74 7.58 1a6rA1 ARG 51 H -0.16 0.20 -0.00 -0.55 8.46 7.95 1a6rA1 ARG 51 HA -0.30 0.23 0.81 -0.75 4.34 4.33 1a6rA1 ARG 51 HB2 -0.02 -0.00 0.05 -0.04 1.90 1.89 1a6rA1 ARG 51 HB3 0.12 0.03 0.11 -0.04 1.80 2.01 1a6rA1 ARG 51 HG2 -0.03 -0.02 -0.22 -0.04 1.67 1.35 1a6rA1 ARG 51 HG3 0.02 0.04 -0.07 -0.04 1.67 1.61 1a6rA1 ARG 51 HD2 0.14 0.03 -0.15 -0.04 3.22 3.21 1a6rA1 ARG 51 HD3 0.10 0.06 -0.37 -0.04 3.22 2.97 1a6rA1 VAL 52 H -0.51 0.13 -0.34 -0.55 8.24 6.97 1a6rA1 VAL 52 HA -0.15 0.19 0.76 -0.75 4.13 4.18 1a6rA1 VAL 52 HB -0.37 -0.03 0.05 -0.04 2.12 1.73 1a6rA1 VAL 52 HG13 -0.11 -0.01 -0.21 -0.04 0.97 0.60 1a6rA1 VAL 52 HG23 -0.13 0.00 -0.06 -0.04 0.95 0.73 1a6rA1 PHE 53 H 0.10 0.31 -0.01 -0.55 8.34 8.18 1a6rA1 PHE 53 HA 0.20 0.05 0.71 -0.75 4.62 4.83 1a6rA1 PHE 53 HB2 0.03 0.06 -0.04 -0.04 3.15 3.16 1a6rA1 PHE 53 HB3 0.04 0.06 -0.19 -0.04 3.06 2.93 1a6rA1 PHE 53 HD2 0.00 -0.02 -0.37 -0.04 7.28 6.86 1a6rA1 PHE 53 HE2 -0.02 -0.03 -0.31 -0.04 7.38 6.98 1a6rA1 PHE 53 HZ -0.01 0.04 -0.09 -0.04 7.32 7.22 1a6rA1 ASN 54 H 0.42 0.06 0.16 -0.55 8.53 8.62 1a6rA1 ASN 54 HA 0.09 0.16 0.48 -0.75 4.76 4.74 1a6rA1 ASN 54 HB2 -0.04 0.05 0.18 -0.04 2.88 3.03 1a6rA1 ASN 54 HB3 0.03 -0.03 0.08 -0.04 2.79 2.83 1a6rA1 ASN 54 HD21 -0.54 0.45 0.11 -0.04 7.03 7.01 1a6rA1 ASN 54 HD22 -0.32 -0.03 0.06 -0.04 7.74 7.40 1a6rA1 THR 55 H 0.11 0.36 -0.24 -0.55 8.28 7.96 1a6rA1 THR 55 HA 0.01 0.22 0.89 -0.75 4.39 4.77 1a6rA1 THR 55 HB -0.00 -0.08 0.08 -0.04 4.32 4.28 1a6rA1 THR 55 HG23 -0.01 0.02 -0.17 -0.04 1.22 1.03 1a6rA1 VAL 56 H 0.03 0.26 0.07 -0.55 8.24 8.06 1a6rA1 VAL 56 HA -0.00 0.12 1.13 -0.75 4.13 4.62 1a6rA1 VAL 56 HB 0.01 0.16 0.13 -0.04 2.12 2.38 1a6rA1 VAL 56 HG13 0.07 -0.05 -0.16 -0.04 0.97 0.79 1a6rA1 VAL 56 HG23 0.04 -0.00 -0.14 -0.04 0.95 0.81 1a6rA1 VAL 57 H -0.01 0.47 0.24 -0.55 8.24 8.39 1a6rA1 VAL 57 HA 0.01 0.07 0.56 -0.75 4.13 4.01 1a6rA1 VAL 57 HB 0.01 0.01 -0.03 -0.04 2.12 2.07 1a6rA1 VAL 57 HG13 0.00 -0.01 -0.26 -0.04 0.97 0.66 1a6rA1 VAL 57 HG23 0.01 0.07 0.03 -0.04 0.95 1.01 1a6rA1 SER 58 H 0.02 0.13 0.18 -0.55 8.46 8.24 1a6rA1 SER 58 HA 0.02 0.09 0.37 -0.75 4.49 4.21 1a6rA1 SER 58 HB2 0.02 -0.02 0.03 -0.04 3.95 3.94 1a6rA1 SER 58 HB3 0.02 0.02 0.13 -0.04 3.93 4.06 1a6rA1 THR 59 H 0.02 0.06 -0.10 -0.55 8.28 7.71 1a6rA1 THR 59 HA 0.03 0.09 0.70 -0.75 4.39 4.45 1a6rA1 THR 59 HB 0.04 -0.03 0.02 -0.04 4.32 4.30 1a6rA1 THR 59 HG23 0.04 0.06 -0.00 -0.04 1.22 1.28 1a6rA1 ASP 60 H 0.04 0.12 0.17 -0.55 8.40 8.18 1a6rA1 ASP 60 HA 0.03 0.15 0.65 -0.75 4.63 4.70 1a6rA1 ASP 60 HB2 0.04 0.01 0.05 -0.04 2.71 2.77 1a6rA1 ASP 60 HB3 0.04 -0.02 -0.05 -0.04 2.70 2.62 1a6rA1 SER 61 H 0.04 0.14 0.08 -0.55 8.46 8.17 1a6rA1 SER 61 HA 0.05 0.11 0.39 -0.75 4.49 4.29 1a6rA1 SER 61 HB2 0.04 -0.03 0.20 -0.04 3.95 4.12 1a6rA1 SER 61 HB3 0.04 -0.00 0.05 -0.04 3.93 3.97 1a6rA1 THR 62 H 0.07 0.36 0.16 -0.55 8.28 8.32 1a6rA1 THR 62 HA 0.05 0.03 0.91 -0.75 4.39 4.62 1a6rA1 THR 62 HB 0.06 -0.01 0.05 -0.04 4.32 4.38 1a6rA1 THR 62 HG23 0.05 -0.05 -0.29 -0.04 1.22 0.89 1a6rA1 PRO 63 HA 0.05 0.08 0.38 -0.51 4.44 4.43 1a6rA1 PRO 63 HB2 0.04 0.08 0.09 -0.04 2.28 2.45 1a6rA1 PRO 63 HB3 0.04 0.00 0.08 -0.04 2.02 2.10 1a6rA1 PRO 63 HG2 0.03 0.05 -0.16 -0.04 2.03 1.90 1a6rA1 PRO 63 HG3 0.03 -0.02 -0.02 -0.04 2.03 1.98 1a6rA1 PRO 63 HD2 0.02 0.12 0.21 -0.04 3.68 3.99 1a6rA1 PRO 63 HD3 0.05 0.01 0.09 -0.04 3.65 3.76 1a6rA1 VAL 64 H 0.05 0.06 0.15 -0.55 8.24 7.94 1a6rA1 VAL 64 HA 0.05 0.15 0.54 -0.75 4.13 4.12 1a6rA1 VAL 64 HB 0.06 -0.18 -0.03 -0.04 2.12 1.93 1a6rA1 VAL 64 HG13 0.07 0.05 -0.18 -0.04 0.97 0.87 1a6rA1 VAL 64 HG23 0.05 0.05 0.08 -0.04 0.95 1.09 1a6rA1 THR 65 H 0.08 0.19 0.15 -0.55 8.28 8.15 1a6rA1 THR 65 HA 0.11 0.19 0.66 -0.75 4.39 4.60 1a6rA1 THR 65 HB 0.46 -0.06 0.02 -0.04 4.32 4.70 1a6rA1 THR 65 HG23 0.06 0.04 -0.09 -0.04 1.22 1.20 1a6rA1 ASN 66 H 0.16 0.26 0.05 -0.55 8.53 8.45 1a6rA1 ASN 66 HA -0.03 0.19 0.57 -0.75 4.76 4.74 1a6rA1 ASN 66 HB2 0.04 -0.03 -0.29 -0.04 2.88 2.56 1a6rA1 ASN 66 HB3 0.02 0.05 0.04 -0.04 2.79 2.86 1a6rA1 ASN 66 HD21 0.01 0.07 -0.13 -0.04 7.03 6.94 1a6rA1 ASN 66 HD22 0.03 -0.04 -0.10 -0.04 7.74 7.58 1a6rA1 GLN 67 H -0.33 0.68 0.26 -0.55 8.47 8.53 1a6rA1 GLN 67 HA -0.71 0.05 0.45 -0.75 4.36 3.40 1a6rA1 GLN 67 HB2 -0.46 -0.10 0.05 -0.04 2.15 1.59 1a6rA1 GLN 67 HB3 -1.22 -0.08 0.06 -0.04 2.02 0.74 1a6rA1 GLN 67 HG2 0.05 0.11 0.20 -0.04 2.40 2.72 1a6rA1 GLN 67 HG3 -0.05 0.29 -0.04 -0.04 2.39 2.54 1a6rA1 GLN 67 HE21 0.25 0.16 0.11 -0.04 6.97 7.44 1a6rA1 GLN 67 HE22 0.08 0.49 0.20 -0.04 7.69 8.42 1a6rA1 LYS 68 H -0.09 -0.04 -0.16 -0.55 8.42 7.58 1a6rA1 LYS 68 HA -0.08 -0.01 0.29 -0.75 4.32 3.76 1a6rA1 LYS 68 HB2 -0.09 0.18 -0.02 -0.04 1.87 1.91 1a6rA1 LYS 68 HB3 -0.08 -0.01 0.32 -0.04 1.79 1.97 1a6rA1 LYS 68 HG2 -0.05 -0.09 -0.18 -0.04 1.46 1.10 1a6rA1 LYS 68 HG3 -0.05 0.04 -0.09 -0.04 1.46 1.33 1a6rA1 LYS 68 HD2 -0.06 0.04 0.04 -0.04 1.69 1.68 1a6rA1 LYS 68 HD3 -0.05 -0.02 0.03 -0.04 1.68 1.60 1a6rA1 LYS 68 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.91 1a6rA1 LYS 68 HE3 -0.02 -0.05 -0.04 -0.04 2.99 2.85 1a6rA1 SER 69 H -0.09 0.48 0.27 -0.55 8.46 8.57 1a6rA1 SER 69 HA -0.07 0.14 0.78 -0.75 4.49 4.59 1a6rA1 SER 69 HB2 -0.07 0.01 0.37 -0.04 3.95 4.22 1a6rA1 SER 69 HB3 -0.05 -0.07 0.14 -0.04 3.93 3.92 1a6rA1 SER 70 H -0.05 0.66 0.04 -0.55 8.46 8.56 1a6rA1 SER 70 HA 0.03 -0.01 0.58 -0.75 4.49 4.34 1a6rA1 SER 70 HB2 -0.14 -0.06 0.10 -0.04 3.95 3.81 1a6rA1 SER 70 HB3 -0.09 0.17 -0.20 -0.04 3.93 3.76 1a6rA1 GLY 71 H 0.11 0.16 0.07 -0.55 8.43 8.22 1a6rA1 GLY 71 HA2 0.14 0.29 0.84 -0.51 4.01 4.78 1a6rA1 GLY 71 HA3 0.15 -0.05 0.39 -0.51 4.01 3.99 1a6rA1 ARG 72 H 0.05 0.25 -0.44 -0.55 8.46 7.76 1a6rA1 ARG 72 HA 0.29 0.30 0.59 -0.75 4.34 4.77 1a6rA1 ARG 72 HB2 0.04 0.06 0.01 -0.04 1.90 1.97 1a6rA1 ARG 72 HB3 0.09 -0.10 0.12 -0.04 1.80 1.87 1a6rA1 ARG 72 HG2 -0.20 0.10 -0.06 -0.04 1.67 1.47 1a6rA1 ARG 72 HG3 -0.30 -0.10 -0.09 -0.04 1.67 1.15 1a6rA1 ARG 72 HD2 -0.26 -0.09 -0.07 -0.04 3.22 2.75 1a6rA1 ARG 72 HD3 -1.88 0.05 -0.01 -0.04 3.22 1.34 1a6rA1 ALA 73 H 0.22 0.69 -0.26 -0.55 8.40 8.49 1a6rA1 ALA 73 HA 0.01 0.00 0.31 -0.75 4.34 3.90 1a6rA1 ALA 73 HB3 -0.07 0.06 0.12 -0.04 1.41 1.47 1a6rA1 TRP 74 H 0.67 0.30 -0.30 -0.55 7.97 8.10 1a6rA1 TRP 74 HA 0.13 -0.00 0.28 -0.75 4.62 4.28 1a6rA1 TRP 74 HB2 0.28 -0.06 -0.20 -0.04 3.23 3.21 1a6rA1 TRP 74 HB3 0.16 0.07 -0.05 -0.04 3.23 3.37 1a6rA1 TRP 74 HD1 0.11 -0.01 0.02 -0.04 7.22 7.29 1a6rA1 TRP 74 HE1 0.15 0.61 0.14 -0.04 10.20 11.06 1a6rA1 TRP 74 HE3 0.15 -0.07 -0.31 -0.04 7.59 7.32 1a6rA1 TRP 74 HZ2 0.13 0.17 -0.12 -0.04 7.44 7.58 1a6rA1 TRP 74 HZ3 0.13 -0.08 -0.40 -0.04 7.13 6.75 1a6rA1 TRP 74 HH2 0.09 0.05 -0.16 -0.04 7.19 7.13 1a6rA1 LEU 75 H -0.66 0.38 -0.27 -0.55 8.37 7.28 1a6rA1 LEU 75 HA -0.50 0.04 0.41 -0.75 4.35 3.56 1a6rA1 LEU 75 HB2 -0.32 0.14 0.11 -0.04 1.64 1.54 1a6rA1 LEU 75 HB3 -0.36 -0.04 -0.00 -0.04 1.64 1.20 1a6rA1 LEU 75 HG -2.08 0.01 -0.04 -0.04 1.64 -0.51 1a6rA1 LEU 75 HD13 -0.14 0.02 -0.08 -0.04 0.93 0.69 1a6rA1 LEU 75 HD23 -0.94 -0.00 -0.10 -0.04 0.89 -0.19 1a6rA1 PHE 76 H 0.21 0.43 -0.11 -0.55 8.34 8.32 1a6rA1 PHE 76 HA -0.11 0.03 0.46 -0.75 4.62 4.25 1a6rA1 PHE 76 HB2 -0.10 0.05 0.08 -0.04 3.15 3.14 1a6rA1 PHE 76 HB3 -0.09 -0.00 -0.09 -0.04 3.06 2.84 1a6rA1 PHE 76 HD2 -0.10 0.10 -0.11 -0.04 7.28 7.13 1a6rA1 PHE 76 HE2 -0.11 -0.01 -0.12 -0.04 7.38 7.10 1a6rA1 PHE 76 HZ -0.09 0.08 -0.10 -0.04 7.32 7.17 1a6rA1 ALA 77 H 0.04 0.77 -0.06 -0.55 8.40 8.60 1a6rA1 ALA 77 HA -0.02 0.04 0.24 -0.75 4.34 3.85 1a6rA1 ALA 77 HB3 -0.22 0.04 -0.20 -0.04 1.41 0.99 1a6rA1 ALA 78 H 0.09 0.50 -0.28 -0.55 8.40 8.17 1a6rA1 ALA 78 HA 0.08 0.02 0.34 -0.75 4.34 4.02 1a6rA1 ALA 78 HB3 -1.00 0.01 0.05 -0.04 1.41 0.43 1a6rA1 THR 79 H -0.17 0.51 -0.18 -0.55 8.28 7.89 1a6rA1 THR 79 HA -0.00 0.05 0.51 -0.75 4.39 4.19 1a6rA1 THR 79 HB -0.09 -0.14 -0.00 -0.04 4.32 4.05 1a6rA1 THR 79 HG23 -0.03 0.03 -0.05 -0.04 1.22 1.13 1a6rA1 ASN 80 H -0.03 0.62 -0.23 -0.55 8.53 8.34 1a6rA1 ASN 80 HA 0.01 -0.00 0.41 -0.75 4.76 4.43 1a6rA1 ASN 80 HB2 0.02 0.07 0.11 -0.04 2.88 3.03 1a6rA1 ASN 80 HB3 0.02 -0.04 -0.05 -0.04 2.79 2.68 1a6rA1 ASN 80 HD21 0.11 -0.12 -0.14 -0.04 7.03 6.83 1a6rA1 ASN 80 HD22 0.02 -0.03 -0.26 -0.04 7.74 7.43 1a6rA1 GLN 81 H 0.05 0.37 -0.41 -0.55 8.47 7.92 1a6rA1 GLN 81 HA 0.06 0.02 0.34 -0.75 4.36 4.02 1a6rA1 GLN 81 HB2 0.11 -0.02 0.00 -0.04 2.15 2.20 1a6rA1 GLN 81 HB3 0.08 0.18 0.11 -0.04 2.02 2.35 1a6rA1 GLN 81 HG2 0.06 -0.00 -0.15 -0.04 2.40 2.27 1a6rA1 GLN 81 HG3 0.07 -0.04 -0.18 -0.04 2.39 2.20 1a6rA1 GLN 81 HE21 0.09 -0.04 -0.09 -0.04 6.97 6.89 1a6rA1 GLN 81 HE22 0.07 0.03 -0.16 -0.04 7.69 7.58 1a6rA1 LEU 82 H 0.06 0.27 -0.12 -0.55 8.37 8.04 1a6rA1 LEU 82 HA 0.07 0.16 0.58 -0.75 4.35 4.40 1a6rA1 LEU 82 HB2 0.11 -0.05 0.11 -0.04 1.64 1.77 1a6rA1 LEU 82 HB3 0.10 0.07 0.08 -0.04 1.64 1.85 1a6rA1 LEU 82 HG 0.11 0.07 0.06 -0.04 1.64 1.84 1a6rA1 LEU 82 HD13 0.25 -0.04 -0.07 -0.04 0.93 1.04 1a6rA1 LEU 82 HD23 0.11 0.04 -0.07 -0.04 0.89 0.94 1a6rA1 ARG 83 H 0.09 0.71 -0.10 -0.55 8.46 8.60 1a6rA1 ARG 83 HA 0.30 -0.05 0.33 -0.75 4.34 4.17 1a6rA1 ARG 83 HB2 0.29 -0.07 -0.05 -0.04 1.90 2.03 1a6rA1 ARG 83 HB3 0.07 -0.04 0.08 -0.04 1.80 1.87 1a6rA1 ARG 83 HG2 0.06 0.18 0.11 -0.04 1.67 1.97 1a6rA1 ARG 83 HG3 0.11 0.02 -0.29 -0.04 1.67 1.47 1a6rA1 ARG 83 HD2 0.03 0.31 0.04 -0.04 3.22 3.57 1a6rA1 ARG 83 HD3 -0.04 -0.18 -0.00 -0.04 3.22 2.95 1a6rA1 LEU 84 H 0.08 0.34 -0.57 -0.55 8.37 7.67 1a6rA1 LEU 84 HA 0.08 0.04 0.38 -0.75 4.35 4.09 1a6rA1 LEU 84 HB2 0.05 0.26 0.08 -0.04 1.64 1.98 1a6rA1 LEU 84 HB3 0.04 -0.02 -0.05 -0.04 1.64 1.57 1a6rA1 LEU 84 HG 0.04 0.00 -0.08 -0.04 1.64 1.57 1a6rA1 LEU 84 HD13 0.06 0.01 -0.20 -0.04 0.93 0.75 1a6rA1 LEU 84 HD23 0.04 0.02 0.02 -0.04 0.89 0.92 1a6rA1 ASN 85 H 0.06 0.55 -0.25 -0.55 8.53 8.34 1a6rA1 ASN 85 HA 0.01 0.03 0.47 -0.75 4.76 4.52 1a6rA1 ASN 85 HB2 0.02 0.16 0.10 -0.04 2.88 3.11 1a6rA1 ASN 85 HB3 -0.01 0.01 -0.03 -0.04 2.79 2.72 1a6rA1 ASN 85 HD21 0.04 -0.10 0.04 -0.04 7.03 6.96 1a6rA1 ASN 85 HD22 0.04 0.38 0.12 -0.04 7.74 8.24 1a6rA1 VAL 86 H 0.02 0.20 -0.23 -0.55 8.24 7.68 1a6rA1 VAL 86 HA -0.11 0.12 0.51 -0.75 4.13 3.90 1a6rA1 VAL 86 HB -0.42 0.05 0.01 -0.04 2.12 1.73 1a6rA1 VAL 86 HG13 -0.74 -0.02 -0.16 -0.04 0.97 0.00 1a6rA1 VAL 86 HG23 -0.04 0.03 -0.24 -0.04 0.95 0.66 1a6rA1 LEU 87 H 0.03 0.69 -0.03 -0.55 8.37 8.52 1a6rA1 LEU 87 HA 0.01 -0.07 0.25 -0.75 4.35 3.78 1a6rA1 LEU 87 HB2 0.08 0.05 0.16 -0.04 1.64 1.89 1a6rA1 LEU 87 HB3 0.07 0.03 -0.05 -0.04 1.64 1.64 1a6rA1 LEU 87 HG 0.26 -0.05 -0.02 -0.04 1.64 1.79 1a6rA1 LEU 87 HD13 0.11 0.05 -0.01 -0.04 0.93 1.04 1a6rA1 LEU 87 HD23 0.14 -0.01 -0.17 -0.04 0.89 0.81 1a6rA1 SER 88 H 0.02 0.49 -0.30 -0.55 8.46 8.12 1a6rA1 SER 88 HA 0.02 0.03 0.53 -0.75 4.49 4.31 1a6rA1 SER 88 HB2 0.01 -0.04 0.02 -0.04 3.95 3.90 1a6rA1 SER 88 HB3 0.02 -0.06 0.10 -0.04 3.93 3.95 1a6rA1 GLU 89 H -0.01 0.50 -0.10 -0.55 8.60 8.43 1a6rA1 GLU 89 HA 0.00 0.00 0.37 -0.75 4.29 3.91 1a6rA1 GLU 89 HB2 -0.00 0.02 0.19 -0.04 2.09 2.25 1a6rA1 GLU 89 HB3 -0.00 0.06 0.24 -0.04 1.99 2.25 1a6rA1 GLU 89 HG2 0.05 -0.05 -0.24 -0.04 2.34 2.06 1a6rA1 GLU 89 HG3 0.01 -0.06 0.08 -0.04 2.34 2.33 1a6rA1 LEU 90 H -0.05 0.74 -0.10 -0.55 8.37 8.41 1a6rA1 LEU 90 HA -0.03 0.15 0.73 -0.75 4.35 4.44 1a6rA1 LEU 90 HB2 -0.20 0.02 -0.07 -0.04 1.64 1.35 1a6rA1 LEU 90 HB3 -0.17 -0.07 0.04 -0.04 1.64 1.39 1a6rA1 LEU 90 HG -0.06 0.07 -0.02 -0.04 1.64 1.60 1a6rA1 LEU 90 HD13 -0.26 -0.03 -0.10 -0.04 0.93 0.50 1a6rA1 LEU 90 HD23 0.09 0.01 -0.16 -0.04 0.89 0.79 1a6rA1 ASN 91 H -0.00 0.38 -0.56 -0.55 8.53 7.80 1a6rA1 ASN 91 HA 0.03 0.15 0.33 -0.75 4.76 4.51 1a6rA1 ASN 91 HB2 0.03 0.10 -0.02 -0.04 2.88 2.94 1a6rA1 ASN 91 HB3 0.05 -0.00 0.08 -0.04 2.79 2.87 1a6rA1 ASN 91 HD21 0.04 -0.01 0.03 -0.04 7.03 7.05 1a6rA1 ASN 91 HD22 0.05 -0.01 0.07 -0.04 7.74 7.81 1a6rA1 LEU 92 H 0.03 0.55 0.06 -0.55 8.37 8.46 1a6rA1 LEU 92 HA 0.09 0.07 0.75 -0.75 4.35 4.51 1a6rA1 LEU 92 HB2 0.09 -0.02 -0.16 -0.04 1.64 1.51 1a6rA1 LEU 92 HB3 0.13 0.03 -0.09 -0.04 1.64 1.67 1a6rA1 LEU 92 HG -0.07 0.00 -0.36 -0.04 1.64 1.17 1a6rA1 LEU 92 HD13 -0.13 -0.02 -0.21 -0.04 0.93 0.52 1a6rA1 LEU 92 HD23 -0.06 0.02 -0.26 -0.04 0.89 0.55 1a6rA1 LYS 93 H 0.10 0.15 0.12 -0.55 8.42 8.23 1a6rA1 LYS 93 HA 0.07 0.11 0.53 -0.75 4.32 4.28 1a6rA1 LYS 93 HB2 0.06 0.01 0.09 -0.04 1.87 1.99 1a6rA1 LYS 93 HB3 0.08 -0.03 0.10 -0.04 1.79 1.90 1a6rA1 LYS 93 HG2 0.06 0.01 -0.29 -0.04 1.46 1.20 1a6rA1 LYS 93 HG3 0.05 0.01 0.03 -0.04 1.46 1.51 1a6rA1 LYS 93 HD2 0.05 0.02 -0.00 -0.04 1.69 1.71 1a6rA1 LYS 93 HD3 0.05 -0.01 -0.04 -0.04 1.68 1.63 1a6rA1 LYS 93 HE2 0.04 -0.02 -0.06 -0.04 2.99 2.91 1a6rA1 LYS 93 HE3 0.04 0.01 -0.02 -0.04 2.99 2.98 1a6rA1 GLU 94 H 0.13 0.13 0.02 -0.55 8.60 8.33 1a6rA1 GLU 94 HA 0.11 0.40 0.61 -0.75 4.29 4.66 1a6rA1 GLU 94 HB2 0.10 -0.07 -0.00 -0.04 2.09 2.07 1a6rA1 GLU 94 HB3 0.08 0.02 -0.12 -0.04 1.99 1.93 1a6rA1 GLU 94 HG2 0.07 0.17 -0.33 -0.04 2.34 2.21 1a6rA1 GLU 94 HG3 0.07 -0.09 -0.32 -0.04 2.34 1.96 1a6rA1 PHE 95 H 0.15 0.78 0.32 -0.55 8.34 9.05 1a6rA1 PHE 95 HA 0.07 0.02 0.59 -0.75 4.62 4.55 1a6rA1 PHE 95 HB2 0.10 0.08 -0.15 -0.04 3.15 3.13 1a6rA1 PHE 95 HB3 0.05 0.05 -0.09 -0.04 3.06 3.03 1a6rA1 PHE 95 HD2 0.09 0.07 -0.07 -0.04 7.28 7.33 1a6rA1 PHE 95 HE2 -0.39 -0.05 -0.10 -0.04 7.38 6.79 1a6rA1 PHE 95 HZ -0.06 -0.05 -0.20 -0.04 7.32 6.97 1a6rA1 GLU 96 H -0.91 0.19 0.16 -0.55 8.60 7.49 1a6rA1 GLU 96 HA -0.45 0.20 0.72 -0.75 4.29 4.00 1a6rA1 GLU 96 HB2 -0.28 -0.09 0.00 -0.04 2.09 1.69 1a6rA1 GLU 96 HB3 -0.30 0.08 -0.03 -0.04 1.99 1.70 1a6rA1 GLU 96 HG2 -0.13 0.04 0.00 -0.04 2.34 2.21 1a6rA1 GLU 96 HG3 -0.10 0.13 -0.31 -0.04 2.34 2.02 1a6rA1 LEU 97 H -0.38 0.21 0.10 -0.55 8.37 7.75 1a6rA1 LEU 97 HA -0.35 0.09 0.67 -0.75 4.35 4.00 1a6rA1 LEU 97 HB2 -0.10 -0.02 0.04 -0.04 1.64 1.51 1a6rA1 LEU 97 HB3 -0.04 0.07 0.01 -0.04 1.64 1.64 1a6rA1 LEU 97 HG 0.22 -0.05 -0.11 -0.04 1.64 1.65 1a6rA1 LEU 97 HD13 0.13 0.06 -0.07 -0.04 0.93 1.01 1a6rA1 LEU 97 HD23 0.37 0.00 -0.19 -0.04 0.89 1.03 1a6rA1 SER 98 H -0.23 0.77 0.22 -0.55 8.46 8.67 1a6rA1 SER 98 HA -0.17 0.02 0.58 -0.75 4.49 4.16 1a6rA1 SER 98 HB2 -0.16 0.13 -0.13 -0.04 3.95 3.74 1a6rA1 SER 98 HB3 -0.06 -0.04 0.11 -0.04 3.93 3.89 1a6rA1 GLN 99 H -0.22 0.16 0.25 -0.55 8.47 8.12 1a6rA1 GLN 99 HA -0.22 0.16 0.55 -0.75 4.36 4.09 1a6rA1 GLN 99 HB2 -0.51 -0.00 0.05 -0.04 2.15 1.65 1a6rA1 GLN 99 HB3 -0.69 -0.00 -0.04 -0.04 2.02 1.24 1a6rA1 GLN 99 HG2 -2.01 -0.04 -0.09 -0.04 2.40 0.22 1a6rA1 GLN 99 HG3 -0.61 0.06 -0.13 -0.04 2.39 1.68 1a6rA1 GLN 99 HE21 -0.24 -0.00 -0.00 -0.04 6.97 6.68 1a6rA1 GLN 99 HE22 -0.49 -0.00 -0.02 -0.04 7.69 7.14 1a6rA1 ALA 100 H -0.04 0.07 0.02 -0.55 8.40 7.90 1a6rA1 ALA 100 HA 0.22 0.09 0.33 -0.75 4.34 4.22 1a6rA1 ALA 100 HB3 -0.03 0.03 -0.11 -0.04 1.41 1.26 1a6rA1 TYR 101 H 0.32 0.05 -0.46 -0.55 8.29 7.65 1a6rA1 TYR 101 HA 0.01 0.11 0.36 -0.75 4.56 4.29 1a6rA1 TYR 101 HB2 0.04 -0.01 0.02 -0.04 3.06 3.07 1a6rA1 TYR 101 HB3 0.02 0.08 -0.01 -0.04 2.98 3.04 1a6rA1 TYR 101 HD2 -0.18 -0.00 -0.09 -0.04 7.15 6.83 1a6rA1 TYR 101 HE2 0.06 0.15 -0.29 -0.04 6.85 6.73 1a6rA1 LEU 102 H 0.19 0.23 -0.27 -0.55 8.37 7.98 1a6rA1 LEU 102 HA 0.05 0.08 0.41 -0.75 4.35 4.13 1a6rA1 LEU 102 HB2 0.00 0.10 0.09 -0.04 1.64 1.80 1a6rA1 LEU 102 HB3 -0.01 -0.03 -0.00 -0.04 1.64 1.55 1a6rA1 LEU 102 HG 0.19 0.05 0.07 -0.04 1.64 1.91 1a6rA1 LEU 102 HD13 0.17 -0.02 0.01 -0.04 0.93 1.06 1a6rA1 LEU 102 HD23 0.11 0.02 -0.05 -0.04 0.89 0.93 1a6rA1 PHE 103 H 0.24 0.37 -0.27 -0.55 8.34 8.12 1a6rA1 PHE 103 HA 0.06 0.02 0.37 -0.75 4.62 4.32 1a6rA1 PHE 103 HB2 0.07 0.01 0.05 -0.04 3.15 3.24 1a6rA1 PHE 103 HB3 0.15 0.12 0.12 -0.04 3.06 3.41 1a6rA1 PHE 103 HD2 0.20 0.00 -0.02 -0.04 7.28 7.42 1a6rA1 PHE 103 HE2 0.28 0.04 -0.03 -0.04 7.38 7.63 1a6rA1 PHE 103 HZ 0.22 -0.05 0.04 -0.04 7.32 7.48 1a6rA1 PHE 104 H 0.28 0.63 -0.12 -0.55 8.34 8.57 1a6rA1 PHE 104 HA -0.07 0.02 0.45 -0.75 4.62 4.27 1a6rA1 PHE 104 HB2 0.08 0.02 0.08 -0.04 3.15 3.29 1a6rA1 PHE 104 HB3 -0.44 0.08 0.14 -0.04 3.06 2.80 1a6rA1 PHE 104 HD2 -0.41 -0.03 -0.16 -0.04 7.28 6.64 1a6rA1 PHE 104 HE2 0.11 0.04 -0.23 -0.04 7.38 7.25 1a6rA1 PHE 104 HZ 0.02 -0.01 -0.13 -0.04 7.32 7.15 1a6rA1 TYR 105 H -0.16 0.42 -0.13 -0.55 8.29 7.86 1a6rA1 TYR 105 HA -0.26 0.02 0.41 -0.75 4.56 3.98 1a6rA1 TYR 105 HB2 -0.48 0.09 0.12 -0.04 3.06 2.75 1a6rA1 TYR 105 HB3 -0.76 -0.04 0.03 -0.04 2.98 2.16 1a6rA1 TYR 105 HD2 -0.62 -0.01 -0.02 -0.04 7.15 6.46 1a6rA1 TYR 105 HE2 -0.46 -0.00 -0.01 -0.04 6.85 6.34 1a6rA1 ASP 106 H 0.03 0.60 -0.17 -0.55 8.40 8.31 1a6rA1 ASP 106 HA 0.11 -0.04 0.38 -0.75 4.63 4.32 1a6rA1 ASP 106 HB2 0.23 0.00 0.08 -0.04 2.71 2.98 1a6rA1 ASP 106 HB3 0.18 0.09 0.14 -0.04 2.70 3.07 1a6rA1 LYS 107 H -0.24 0.50 -0.20 -0.55 8.42 7.93 1a6rA1 LYS 107 HA -0.22 0.10 0.34 -0.75 4.32 3.78 1a6rA1 LYS 107 HB2 -0.67 0.05 0.11 -0.04 1.87 1.33 1a6rA1 LYS 107 HB3 -0.66 0.07 0.11 -0.04 1.79 1.28 1a6rA1 LYS 107 HG2 -0.69 -0.06 -0.10 -0.04 1.46 0.57 1a6rA1 LYS 107 HG3 -0.51 0.07 0.08 -0.04 1.46 1.05 1a6rA1 LYS 107 HD2 -2.31 -0.02 -0.05 -0.04 1.69 -0.72 1a6rA1 LYS 107 HD3 -1.28 -0.07 -0.06 -0.04 1.68 0.24 1a6rA1 LYS 107 HE2 -1.23 0.07 -0.01 -0.04 2.99 1.77 1a6rA1 LYS 107 HE3 -0.81 -0.08 -0.03 -0.04 2.99 2.02 1a6rA1 LEU 108 H -0.30 0.46 -0.15 -0.55 8.37 7.83 1a6rA1 LEU 108 HA -0.16 0.02 0.46 -0.75 4.35 3.91 1a6rA1 LEU 108 HB2 -0.39 0.04 0.08 -0.04 1.64 1.33 1a6rA1 LEU 108 HB3 -0.09 0.07 0.15 -0.04 1.64 1.73 1a6rA1 LEU 108 HG 0.10 -0.03 -0.20 -0.04 1.64 1.47 1a6rA1 LEU 108 HD13 0.14 -0.01 -0.01 -0.04 0.93 1.01 1a6rA1 LEU 108 HD23 0.30 -0.00 -0.02 -0.04 0.89 1.12 1a6rA1 GLU 109 H -0.00 0.71 -0.06 -0.55 8.60 8.70 1a6rA1 GLU 109 HA 0.09 -0.06 0.49 -0.75 4.29 4.05 1a6rA1 GLU 109 HB2 0.07 0.10 0.07 -0.04 2.09 2.29 1a6rA1 GLU 109 HB3 0.09 -0.01 -0.17 -0.04 1.99 1.86 1a6rA1 GLU 109 HG2 0.15 0.06 0.09 -0.04 2.34 2.60 1a6rA1 GLU 109 HG3 0.22 -0.07 -0.07 -0.04 2.34 2.38 1a6rA1 LYS 110 H -0.02 0.58 -0.16 -0.55 8.42 8.26 1a6rA1 LYS 110 HA 0.03 0.04 0.56 -0.75 4.32 4.19 1a6rA1 LYS 110 HB2 -0.07 0.07 0.22 -0.04 1.87 2.04 1a6rA1 LYS 110 HB3 -0.05 0.20 0.07 -0.04 1.79 1.97 1a6rA1 LYS 110 HG2 -0.10 0.02 0.17 -0.04 1.46 1.51 1a6rA1 LYS 110 HG3 -0.07 -0.16 0.14 -0.04 1.46 1.34 1a6rA1 LYS 110 HD2 -0.01 -0.04 -0.11 -0.04 1.69 1.49 1a6rA1 LYS 110 HD3 -0.06 0.08 -0.04 -0.04 1.68 1.63 1a6rA1 LYS 110 HE2 -0.13 -0.03 -0.01 -0.04 2.99 2.78 1a6rA1 LYS 110 HE3 -0.04 -0.20 -0.02 -0.04 2.99 2.69 1a6rA1 ALA 111 H -0.05 0.57 -0.09 -0.55 8.40 8.28 1a6rA1 ALA 111 HA 0.00 0.01 0.42 -0.75 4.34 4.02 1a6rA1 ALA 111 HB3 -0.05 0.02 0.09 -0.04 1.41 1.43 1a6rA1 ASN 112 H 0.08 0.54 -0.17 -0.55 8.53 8.43 1a6rA1 ASN 112 HA 0.12 -0.02 0.49 -0.75 4.76 4.59 1a6rA1 ASN 112 HB2 0.09 0.03 0.14 -0.04 2.88 3.10 1a6rA1 ASN 112 HB3 0.11 0.16 0.20 -0.04 2.79 3.22 1a6rA1 ASN 112 HD21 0.05 -0.05 -0.04 -0.04 7.03 6.95 1a6rA1 ASN 112 HD22 0.09 0.03 -0.00 -0.04 7.74 7.82 1a6rA1 TYR 113 H 0.23 0.75 -0.06 -0.55 8.29 8.66 1a6rA1 TYR 113 HA 0.04 -0.12 0.43 -0.75 4.56 4.15 1a6rA1 TYR 113 HB2 0.04 0.42 0.17 -0.04 3.06 3.65 1a6rA1 TYR 113 HB3 0.06 0.18 0.19 -0.04 2.98 3.37 1a6rA1 TYR 113 HD2 0.04 -0.00 -0.43 -0.04 7.15 6.72 1a6rA1 TYR 113 HE2 0.01 0.07 -0.17 -0.04 6.85 6.72 1a6rA1 PHE 114 H 0.35 0.63 -0.23 -0.55 8.34 8.54 1a6rA1 PHE 114 HA 0.09 -0.00 0.39 -0.75 4.62 4.34 1a6rA1 PHE 114 HB2 0.07 0.08 0.12 -0.04 3.15 3.38 1a6rA1 PHE 114 HB3 0.06 0.20 0.16 -0.04 3.06 3.43 1a6rA1 PHE 114 HD2 0.06 0.05 -0.07 -0.04 7.28 7.27 1a6rA1 PHE 114 HE2 0.05 0.06 -0.28 -0.04 7.38 7.16 1a6rA1 PHE 114 HZ 0.03 -0.02 -0.14 -0.04 7.32 7.14 1a6rA1 LEU 115 H 0.20 0.43 -0.20 -0.55 8.37 8.25 1a6rA1 LEU 115 HA -0.16 0.01 0.44 -0.75 4.35 3.89 1a6rA1 LEU 115 HB2 0.04 0.16 0.15 -0.04 1.64 1.95 1a6rA1 LEU 115 HB3 -0.00 -0.08 0.03 -0.04 1.64 1.55 1a6rA1 LEU 115 HG 0.23 0.28 0.12 -0.04 1.64 2.23 1a6rA1 LEU 115 HD13 0.07 -0.03 -0.02 -0.04 0.93 0.92 1a6rA1 LEU 115 HD23 0.29 -0.02 -0.02 -0.04 0.89 1.09 1a6rA1 ASP 116 H -0.06 0.45 -0.21 -0.55 8.40 8.03 1a6rA1 ASP 116 HA -0.10 -0.01 0.40 -0.75 4.63 4.16 1a6rA1 ASP 116 HB2 -0.10 0.02 0.11 -0.04 2.71 2.70 1a6rA1 ASP 116 HB3 -0.25 0.19 0.16 -0.04 2.70 2.76 1a6rA1 GLN 117 H -0.20 0.61 -0.06 -0.55 8.47 8.27 1a6rA1 GLN 117 HA -0.16 -0.05 0.32 -0.75 4.36 3.73 1a6rA1 GLN 117 HB2 -0.11 0.15 0.14 -0.04 2.15 2.29 1a6rA1 GLN 117 HB3 -0.05 -0.07 -0.04 -0.04 2.02 1.82 1a6rA1 GLN 117 HG2 -0.40 0.10 0.04 -0.04 2.40 2.10 1a6rA1 GLN 117 HG3 0.09 0.02 -0.07 -0.04 2.39 2.40 1a6rA1 GLN 117 HE21 -0.11 -0.09 -0.00 -0.04 6.97 6.73 1a6rA1 GLN 117 HE22 -0.54 -0.03 -0.05 -0.04 7.69 7.04 1a6rA1 ILE 118 H -0.35 0.61 -0.26 -0.55 8.25 7.71 1a6rA1 ILE 118 HA -0.19 0.01 0.43 -0.75 4.18 3.67 1a6rA1 ILE 118 HB -0.37 0.13 0.15 -0.04 1.89 1.76 1a6rA1 ILE 118 HG12 -1.21 0.18 0.00 -0.04 1.49 0.42 1a6rA1 ILE 118 HG13 -0.93 -0.06 -0.02 -0.04 1.21 0.15 1a6rA1 ILE 118 HG23 -0.13 -0.03 -0.10 -0.04 0.93 0.63 1a6rA1 ILE 118 HD13 -0.17 -0.02 -0.05 -0.04 0.88 0.60 1a6rA1 VAL 119 H -0.14 0.53 -0.14 -0.55 8.24 7.94 1a6rA1 VAL 119 HA -0.07 0.03 0.46 -0.75 4.13 3.79 1a6rA1 VAL 119 HB -0.09 0.11 0.22 -0.04 2.12 2.32 1a6rA1 VAL 119 HG13 -0.05 -0.03 -0.08 -0.04 0.97 0.77 1a6rA1 VAL 119 HG23 -0.07 0.05 0.02 -0.04 0.95 0.91 1a6rA1 SER 120 H -0.10 0.68 -0.05 -0.55 8.46 8.45 1a6rA1 SER 120 HA -0.06 0.02 0.35 -0.75 4.49 4.05 1a6rA1 SER 120 HB2 -0.06 -0.07 0.11 -0.04 3.95 3.88 1a6rA1 SER 120 HB3 -0.08 -0.04 0.06 -0.04 3.93 3.83 1a6rA1 SER 121 H -0.07 0.35 -0.64 -0.55 8.46 7.56 1a6rA1 SER 121 HA -0.02 0.11 0.90 -0.75 4.49 4.73 1a6rA1 SER 121 HB2 0.00 -0.17 0.11 -0.04 3.95 3.85 1a6rA1 SER 121 HB3 -0.02 -0.01 -0.06 -0.04 3.93 3.80 1a6rA1 ALA 122 H -0.04 0.40 -0.20 -0.55 8.40 8.01 1a6rA1 ALA 122 HA -0.03 0.06 0.36 -0.75 4.34 3.98 1a6rA1 ALA 122 HB3 -0.03 0.02 0.12 -0.04 1.41 1.48 1a6rA1 ASP 123 H -0.02 0.07 -0.37 -0.55 8.40 7.54 1a6rA1 ASP 123 HA -0.01 0.11 0.39 -0.75 4.63 4.36 1a6rA1 ASP 123 HB2 -0.01 -0.04 0.06 -0.04 2.71 2.68 1a6rA1 ASP 123 HB3 -0.01 0.01 0.04 -0.04 2.70 2.70 1a6rA1 GLN 124 H -0.00 0.51 -0.39 -0.55 8.47 8.03 1a6rA1 GLN 124 HA 0.01 0.05 0.76 -0.75 4.36 4.43 1a6rA1 GLN 124 HB2 0.02 0.18 0.10 -0.04 2.15 2.41 1a6rA1 GLN 124 HB3 0.03 -0.16 0.13 -0.04 2.02 1.97 1a6rA1 GLN 124 HG2 0.01 -0.01 -0.08 -0.04 2.40 2.28 1a6rA1 GLN 124 HG3 0.01 -0.05 -0.12 -0.04 2.39 2.19 1a6rA1 GLN 124 HE21 0.07 -0.05 0.01 -0.04 6.97 6.96 1a6rA1 GLN 124 HE22 0.05 -0.06 0.04 -0.04 7.69 7.68 1a6rA1 ASP 125 H 0.01 0.03 0.16 -0.55 8.40 8.05 1a6rA1 ASP 125 HA 0.01 0.15 0.51 -0.75 4.63 4.55 1a6rA1 ASP 125 HB2 0.00 0.09 0.13 -0.04 2.71 2.89 1a6rA1 ASP 125 HB3 0.01 -0.08 0.04 -0.04 2.70 2.63 1a6rA1 ILE 126 H 0.01 0.15 0.17 -0.55 8.25 8.03 1a6rA1 ILE 126 HA 0.02 0.16 0.37 -0.75 4.18 3.98 1a6rA1 ILE 126 HB 0.01 0.07 0.12 -0.04 1.89 2.06 1a6rA1 ILE 126 HG12 0.02 0.01 -0.00 -0.04 1.49 1.48 1a6rA1 ILE 126 HG13 0.02 -0.01 -0.09 -0.04 1.21 1.09 1a6rA1 ILE 126 HG23 0.01 -0.01 0.02 -0.04 0.93 0.91 1a6rA1 ILE 126 HD13 0.03 0.02 0.02 -0.04 0.88 0.91 1a6rA1 ASP 127 H 0.01 0.03 -0.18 -0.55 8.40 7.71 1a6rA1 ASP 127 HA 0.01 0.28 0.77 -0.75 4.63 4.93 1a6rA1 ASP 127 HB2 0.00 -0.03 0.02 -0.04 2.71 2.66 1a6rA1 ASP 127 HB3 -0.01 -0.02 0.04 -0.04 2.70 2.67 1a6rA1 SER 128 H 0.01 0.39 -0.58 -0.55 8.46 7.74 1a6rA1 SER 128 HA -0.01 0.08 0.47 -0.75 4.49 4.27 1a6rA1 SER 128 HB2 0.03 -0.09 0.13 -0.04 3.95 3.97 1a6rA1 SER 128 HB3 0.02 -0.03 0.11 -0.04 3.93 3.98 1a6rA1 ARG 129 H -0.08 0.14 0.15 -0.55 8.46 8.12 1a6rA1 ARG 129 HA -0.13 0.15 0.35 -0.75 4.34 3.96 1a6rA1 ARG 129 HB2 -0.37 0.03 0.14 -0.04 1.90 1.66 1a6rA1 ARG 129 HB3 -0.61 -0.04 0.05 -0.04 1.80 1.16 1a6rA1 ARG 129 HG2 -1.11 -0.01 -0.07 -0.04 1.67 0.44 1a6rA1 ARG 129 HG3 -0.50 0.05 0.03 -0.04 1.67 1.21 1a6rA1 ARG 129 HD2 -0.71 0.01 0.01 -0.04 3.22 2.49 1a6rA1 ARG 129 HD3 -2.22 -0.04 -0.03 -0.04 3.22 0.90 1a6rA1 LEU 130 H 0.15 0.05 -0.13 -0.55 8.37 7.90 1a6rA1 LEU 130 HA 0.46 0.10 0.46 -0.75 4.35 4.62 1a6rA1 LEU 130 HB2 0.33 -0.03 0.06 -0.04 1.64 1.96 1a6rA1 LEU 130 HB3 0.16 -0.02 0.06 -0.04 1.64 1.79 1a6rA1 LEU 130 HG 0.11 0.07 -0.36 -0.04 1.64 1.42 1a6rA1 LEU 130 HD13 0.09 -0.01 -0.04 -0.04 0.93 0.93 1a6rA1 LEU 130 HD23 0.04 0.01 -0.05 -0.04 0.89 0.85 1a6rA1 VAL 131 H 0.10 0.07 -0.21 -0.55 8.24 7.64 1a6rA1 VAL 131 HA 0.09 0.07 0.36 -0.75 4.13 3.90 1a6rA1 VAL 131 HB 0.05 0.10 0.04 -0.04 2.12 2.27 1a6rA1 VAL 131 HG13 0.04 0.00 -0.06 -0.04 0.97 0.91 1a6rA1 VAL 131 HG23 0.03 -0.00 -0.08 -0.04 0.95 0.86 1a6rA1 GLN 132 H 0.08 0.44 -0.28 -0.55 8.47 8.16 1a6rA1 GLN 132 HA 0.06 0.07 0.39 -0.75 4.36 4.13 1a6rA1 GLN 132 HB2 0.03 0.06 0.02 -0.04 2.15 2.23 1a6rA1 GLN 132 HB3 0.03 -0.04 -0.04 -0.04 2.02 1.92 1a6rA1 GLN 132 HG2 0.02 0.12 0.04 -0.04 2.40 2.55 1a6rA1 GLN 132 HG3 0.00 -0.05 -0.03 -0.04 2.39 2.27 1a6rA1 GLN 132 HE21 0.03 -0.09 -0.06 -0.04 6.97 6.81 1a6rA1 GLN 132 HE22 0.03 0.66 0.06 -0.04 7.69 8.39 1a6rA1 TYR 133 H 0.25 0.36 -0.34 -0.55 8.29 8.01 1a6rA1 TYR 133 HA 0.08 0.00 0.32 -0.75 4.56 4.21 1a6rA1 TYR 133 HB2 0.18 0.10 0.13 -0.04 3.06 3.43 1a6rA1 TYR 133 HB3 0.24 0.08 0.11 -0.04 2.98 3.37 1a6rA1 TYR 133 HD2 0.16 0.03 -0.22 -0.04 7.15 7.07 1a6rA1 TYR 133 HE2 0.11 0.03 -0.11 -0.04 6.85 6.84 1a6rA1 LEU 134 H 0.25 0.42 -0.29 -0.55 8.37 8.20 1a6rA1 LEU 134 HA 0.29 0.03 0.43 -0.75 4.35 4.35 1a6rA1 LEU 134 HB2 0.17 0.14 0.10 -0.04 1.64 2.00 1a6rA1 LEU 134 HB3 0.23 -0.04 -0.04 -0.04 1.64 1.75 1a6rA1 LEU 134 HG 0.19 0.24 -0.04 -0.04 1.64 1.99 1a6rA1 LEU 134 HD13 0.00 -0.04 -0.23 -0.04 0.93 0.63 1a6rA1 LEU 134 HD23 0.19 -0.02 -0.07 -0.04 0.89 0.94 1a6rA1 LEU 135 H 0.17 0.42 -0.23 -0.55 8.37 8.18 1a6rA1 LEU 135 HA 0.19 0.03 0.36 -0.75 4.35 4.17 1a6rA1 LEU 135 HB2 0.08 0.11 0.10 -0.04 1.64 1.89 1a6rA1 LEU 135 HB3 0.07 -0.08 0.07 -0.04 1.64 1.66 1a6rA1 LEU 135 HG 0.18 0.14 0.05 -0.04 1.64 1.97 1a6rA1 LEU 135 HD13 0.07 -0.03 -0.06 -0.04 0.93 0.88 1a6rA1 LEU 135 HD23 0.30 -0.03 -0.02 -0.04 0.89 1.10 1a6rA1 ALA 136 H -0.02 0.24 -0.57 -0.55 8.40 7.50 1a6rA1 ALA 136 HA -0.06 0.02 0.42 -0.75 4.34 3.96 1a6rA1 ALA 136 HB3 -0.17 0.02 0.04 -0.04 1.41 1.25 1a6rA1 ALA 137 H -0.13 0.25 -0.15 -0.55 8.40 7.82 1a6rA1 ALA 137 HA -0.12 0.13 0.61 -0.75 4.34 4.20 1a6rA1 ALA 137 HB3 -0.10 -0.01 0.02 -0.04 1.41 1.28 1a6rA1 PRO 138 HA -0.05 0.12 0.41 -0.51 4.44 4.41 1a6rA1 PRO 138 HB2 -0.54 -0.01 -0.03 -0.04 2.28 1.66 1a6rA1 PRO 138 HB3 -0.63 0.13 0.10 -0.04 2.02 1.58 1a6rA1 PRO 138 HG2 -0.42 -0.09 0.02 -0.04 2.03 1.50 1a6rA1 PRO 138 HG3 -0.82 0.05 -0.00 -0.04 2.03 1.22 1a6rA1 PRO 138 HD2 -0.21 0.14 -0.17 -0.04 3.68 3.40 1a6rA1 PRO 138 HD3 -0.19 0.25 -0.20 -0.04 3.65 3.47 1a6rA1 THR 139 H -0.20 0.06 -0.26 -0.55 8.28 7.33 1a6rA1 THR 139 HA -0.16 0.31 0.89 -0.75 4.39 4.68 1a6rA1 THR 139 HB -0.35 0.01 0.13 -0.04 4.32 4.07 1a6rA1 THR 139 HG23 -0.27 -0.00 -0.14 -0.04 1.22 0.77 1a6rA1 GLU 140 H -0.09 0.41 -0.32 -0.55 8.60 8.05 1a6rA1 GLU 140 HA -0.03 -0.09 0.27 -0.75 4.29 3.69 1a6rA1 GLU 140 HB2 -0.02 -0.14 0.10 -0.04 2.09 1.99 1a6rA1 GLU 140 HB3 -0.06 0.05 0.12 -0.04 1.99 2.05 1a6rA1 GLU 140 HG2 -0.06 0.23 0.02 -0.04 2.34 2.49 1a6rA1 GLU 140 HG3 -0.04 -0.04 -0.21 -0.04 2.34 2.01 1a6rA1 ASP 141 H 0.10 -0.02 0.16 -0.55 8.40 8.09 1a6rA1 ASP 141 HA 0.30 0.21 0.44 -0.75 4.63 4.82 1a6rA1 ASP 141 HB2 0.22 -0.11 0.07 -0.04 2.71 2.84 1a6rA1 ASP 141 HB3 0.39 0.01 -0.23 -0.04 2.70 2.83 1a6rA1 GLY 142 H 0.07 -0.09 -0.16 -0.55 8.43 7.71 1a6rA1 GLY 142 HA2 0.03 0.21 0.49 -0.51 4.01 4.22 1a6rA1 GLY 142 HA3 -0.08 -0.05 0.06 -0.51 4.01 3.42 1a6rA1 GLY 143 H -0.89 0.41 0.19 -0.55 8.43 7.59 1a6rA1 GLY 143 HA2 -0.77 0.17 0.41 -0.51 4.01 3.32 1a6rA1 GLY 143 HA3 -2.59 0.05 0.29 -0.51 4.01 1.25 1a6rA1 GLN 144 H -0.53 0.26 0.16 -0.55 8.47 7.82 1a6rA1 GLN 144 HA 0.26 0.11 0.49 -0.75 4.36 4.47 1a6rA1 GLN 144 HB2 0.24 -0.06 0.11 -0.04 2.15 2.40 1a6rA1 GLN 144 HB3 0.07 0.22 -0.08 -0.04 2.02 2.19 1a6rA1 GLN 144 HG2 0.07 0.22 -0.16 -0.04 2.40 2.50 1a6rA1 GLN 144 HG3 -0.10 -0.03 -0.18 -0.04 2.39 2.05 1a6rA1 GLN 144 HE21 -0.07 0.01 -0.02 -0.04 6.97 6.85 1a6rA1 GLN 144 HE22 0.20 0.16 -0.07 -0.04 7.69 7.94 1a6rA1 TYR 145 H 0.30 0.23 0.08 -0.55 8.29 8.35 1a6rA1 TYR 145 HA 0.14 0.09 0.22 -0.75 4.56 4.25 1a6rA1 TYR 145 HB2 -0.30 0.00 0.05 -0.04 3.06 2.78 1a6rA1 TYR 145 HB3 -0.02 0.08 -0.07 -0.04 2.98 2.93 1a6rA1 TYR 145 HD2 -0.73 0.01 -0.14 -0.04 7.15 6.25 1a6rA1 TYR 145 HE2 -0.23 0.04 -0.05 -0.04 6.85 6.57 1a6rA1 SER 146 H 0.13 0.13 -0.15 -0.55 8.46 8.02 1a6rA1 SER 146 HA 0.08 0.17 0.54 -0.75 4.49 4.52 1a6rA1 SER 146 HB2 -0.02 -0.02 -0.04 -0.04 3.95 3.83 1a6rA1 SER 146 HB3 -0.01 0.17 -0.08 -0.04 3.93 3.97 1a6rA1 MET 147 H 0.06 0.11 -0.21 -0.55 8.47 7.89 1a6rA1 MET 147 HA 0.03 0.06 0.38 -0.75 4.52 4.24 1a6rA1 MET 147 HB2 -0.10 -0.02 0.11 -0.04 2.15 2.11 1a6rA1 MET 147 HB3 0.03 0.08 -0.01 -0.04 2.03 2.09 1a6rA1 MET 147 HG2 -0.13 -0.03 -0.15 -0.04 2.63 2.28 1a6rA1 MET 147 HG3 -0.09 -0.05 -0.10 -0.04 2.56 2.28 1a6rA1 MET 147 HE3 -0.32 0.10 -0.08 -0.04 2.10 1.76 1a6rA1 PHE 148 H 0.33 0.18 -0.41 -0.55 8.34 7.88 1a6rA1 PHE 148 HA 0.15 0.06 0.42 -0.75 4.62 4.50 1a6rA1 PHE 148 HB2 0.11 -0.03 -0.07 -0.04 3.15 3.12 1a6rA1 PHE 148 HB3 -0.38 0.11 0.09 -0.04 3.06 2.85 1a6rA1 PHE 148 HD2 -0.74 0.03 -0.07 -0.04 7.28 6.46 1a6rA1 PHE 148 HE2 -0.14 0.02 -0.10 -0.04 7.38 7.12 1a6rA1 PHE 148 HZ -0.04 0.03 -0.14 -0.04 7.32 7.13 1a6rA1 LEU 149 H -0.07 0.47 -0.08 -0.55 8.37 8.14 1a6rA1 LEU 149 HA -0.42 0.02 0.46 -0.75 4.35 3.65 1a6rA1 LEU 149 HB2 -0.03 0.07 0.19 -0.04 1.64 1.83 1a6rA1 LEU 149 HB3 -0.06 0.03 0.11 -0.04 1.64 1.68 1a6rA1 LEU 149 HG -0.09 0.07 0.07 -0.04 1.64 1.65 1a6rA1 LEU 149 HD13 0.16 0.04 0.02 -0.04 0.93 1.10 1a6rA1 LEU 149 HD23 0.00 -0.03 -0.01 -0.04 0.89 0.82 1a6rA1 ASN 150 H -0.03 0.42 -0.30 -0.55 8.53 8.07 1a6rA1 ASN 150 HA -0.04 0.02 0.38 -0.75 4.76 4.37 1a6rA1 ASN 150 HB2 0.02 0.11 0.19 -0.04 2.88 3.16 1a6rA1 ASN 150 HB3 0.01 -0.06 0.05 -0.04 2.79 2.75 1a6rA1 ASN 150 HD21 -0.01 0.46 -0.05 -0.04 7.03 7.39 1a6rA1 ASN 150 HD22 -0.02 -0.20 0.01 -0.04 7.74 7.50 1a6rA1 LEU 151 H -0.02 0.36 -0.23 -0.55 8.37 7.94 1a6rA1 LEU 151 HA 0.15 0.03 0.44 -0.75 4.35 4.23 1a6rA1 LEU 151 HB2 -0.03 0.09 0.12 -0.04 1.64 1.78 1a6rA1 LEU 151 HB3 0.13 -0.03 0.01 -0.04 1.64 1.72 1a6rA1 LEU 151 HG 0.15 0.16 0.12 -0.04 1.64 2.02 1a6rA1 LEU 151 HD13 0.21 -0.01 -0.00 -0.04 0.93 1.09 1a6rA1 LEU 151 HD23 0.17 -0.02 -0.12 -0.04 0.89 0.88 1a6rA1 VAL 152 H -0.30 0.50 -0.08 -0.55 8.24 7.81 1a6rA1 VAL 152 HA -0.03 0.13 0.46 -0.75 4.13 3.93 1a6rA1 VAL 152 HB -0.37 0.05 0.10 -0.04 2.12 1.86 1a6rA1 VAL 152 HG13 -0.07 -0.02 -0.13 -0.04 0.97 0.71 1a6rA1 VAL 152 HG23 -0.80 0.07 -0.01 -0.04 0.95 0.17 1a6rA1 LYS 153 H -0.12 0.59 -0.23 -0.55 8.42 8.10 1a6rA1 LYS 153 HA -0.06 0.01 0.39 -0.75 4.32 3.90 1a6rA1 LYS 153 HB2 -0.08 0.13 0.17 -0.04 1.87 2.04 1a6rA1 LYS 153 HB3 -0.07 -0.05 0.03 -0.04 1.79 1.66 1a6rA1 LYS 153 HG2 -0.05 -0.08 0.02 -0.04 1.46 1.31 1a6rA1 LYS 153 HG3 -0.08 0.21 0.09 -0.04 1.46 1.64 1a6rA1 LYS 153 HD2 -0.05 -0.04 -0.05 -0.04 1.69 1.51 1a6rA1 LYS 153 HD3 -0.04 -0.03 -0.02 -0.04 1.68 1.55 1a6rA1 LYS 153 HE2 -0.03 -0.01 -0.06 -0.04 2.99 2.85 1a6rA1 LYS 153 HE3 -0.03 -0.04 -0.05 -0.04 2.99 2.83 1a6rA1 LYS 154 H -0.14 0.28 -0.24 -0.55 8.42 7.77 1a6rA1 LYS 154 HA -0.25 0.10 0.58 -0.75 4.32 3.99 1a6rA1 LYS 154 HB2 -0.28 -0.00 0.09 -0.04 1.87 1.63 1a6rA1 LYS 154 HB3 -0.59 0.05 0.14 -0.04 1.79 1.35 1a6rA1 LYS 154 HG2 -1.38 -0.01 -0.10 -0.04 1.46 -0.07 1a6rA1 LYS 154 HG3 -0.44 -0.03 0.06 -0.04 1.46 1.01 1a6rA1 LYS 154 HD2 -0.24 0.00 -0.01 -0.04 1.69 1.40 1a6rA1 LYS 154 HD3 -0.52 -0.01 -0.02 -0.04 1.68 1.09 1a6rA1 LYS 154 HE2 -0.33 -0.01 -0.01 -0.04 2.99 2.60 1a6rA1 LYS 154 HE3 -0.21 -0.01 -0.00 -0.04 2.99 2.73 1a6rA1 TYR 155 H -0.03 0.58 0.06 -0.55 8.29 8.35 1a6rA1 TYR 155 HA -0.04 0.15 1.03 -0.75 4.56 4.94 1a6rA1 TYR 155 HB2 -0.06 0.12 0.02 -0.04 3.06 3.10 1a6rA1 TYR 155 HB3 -0.12 -0.07 0.03 -0.04 2.98 2.77 1a6rA1 TYR 155 HD2 -0.40 0.03 0.04 -0.04 7.15 6.78 1a6rA1 TYR 155 HE2 -0.36 -0.02 -0.03 -0.04 6.85 6.40 1a6rA1 GLY 156 H 0.08 0.43 0.05 -0.55 8.43 8.45 1a6rA1 GLY 156 HA2 0.10 0.08 0.35 -0.51 4.01 4.03 1a6rA1 GLY 156 HA3 0.17 -0.02 0.13 -0.51 4.01 3.78 1a6rA1 LEU 157 H 0.17 0.64 0.31 -0.55 8.37 8.95 1a6rA1 LEU 157 HA 0.06 0.12 0.71 -0.75 4.35 4.48 1a6rA1 LEU 157 HB2 0.24 -0.06 -0.02 -0.04 1.64 1.75 1a6rA1 LEU 157 HB3 0.15 -0.04 -0.00 -0.04 1.64 1.71 1a6rA1 LEU 157 HG 0.10 -0.00 -0.48 -0.04 1.64 1.22 1a6rA1 LEU 157 HD13 0.17 -0.01 -0.06 -0.04 0.93 0.99 1a6rA1 LEU 157 HD23 0.17 0.02 -0.00 -0.04 0.89 1.03 1a6rA1 ILE 158 H -0.31 0.19 0.19 -0.55 8.25 7.77 1a6rA1 ILE 158 HA -0.68 0.22 0.81 -0.75 4.18 3.78 1a6rA1 ILE 158 HB -0.90 0.07 0.04 -0.04 1.89 1.06 1a6rA1 ILE 158 HG12 -1.30 -0.01 -0.07 -0.04 1.49 0.07 1a6rA1 ILE 158 HG13 -0.51 -0.14 -0.23 -0.04 1.21 0.29 1a6rA1 ILE 158 HG23 -0.60 0.01 -0.21 -0.04 0.93 0.10 1a6rA1 ILE 158 HD13 -0.42 0.01 -0.11 -0.04 0.88 0.33 1a6rA1 PRO 159 HA -0.54 0.14 0.55 -0.51 4.44 4.07 1a6rA1 PRO 159 HB2 -1.17 -0.06 0.09 -0.04 2.28 1.10 1a6rA1 PRO 159 HB3 -1.51 0.09 0.09 -0.04 2.02 0.65 1a6rA1 PRO 159 HG2 -1.76 0.08 0.02 -0.04 2.03 0.33 1a6rA1 PRO 159 HG3 -1.71 0.09 -0.00 -0.04 2.03 0.36 1a6rA1 PRO 159 HD2 -1.37 0.14 0.16 -0.04 3.68 2.56 1a6rA1 PRO 159 HD3 -1.65 0.18 0.13 -0.04 3.65 2.27 1a6rA1 LYS 160 H -0.51 0.74 0.27 -0.55 8.42 8.38 1a6rA1 LYS 160 HA -0.21 0.12 0.34 -0.75 4.32 3.82 1a6rA1 LYS 160 HB2 -0.31 0.07 -0.47 -0.04 1.87 1.12 1a6rA1 LYS 160 HB3 -0.26 0.03 -0.05 -0.04 1.79 1.47 1a6rA1 LYS 160 HG2 -0.12 -0.01 -0.14 -0.04 1.46 1.14 1a6rA1 LYS 160 HG3 -0.15 -0.08 0.09 -0.04 1.46 1.28 1a6rA1 LYS 160 HD2 -0.18 0.05 -0.05 -0.04 1.69 1.47 1a6rA1 LYS 160 HD3 -0.13 0.06 -0.08 -0.04 1.68 1.49 1a6rA1 LYS 160 HE2 -0.07 -0.06 0.01 -0.04 2.99 2.83 1a6rA1 LYS 160 HE3 -0.08 -0.10 0.05 -0.04 2.99 2.82 1a6rA1 ASP 161 H -0.26 0.06 -0.40 -0.55 8.40 7.25 1a6rA1 ASP 161 HA -0.01 0.04 0.28 -0.75 4.63 4.20 1a6rA1 ASP 161 HB2 0.04 -0.04 0.02 -0.04 2.71 2.69 1a6rA1 ASP 161 HB3 0.23 0.07 -0.00 -0.04 2.70 2.95 1a6rA1 LEU 162 H -0.27 0.42 -0.41 -0.55 8.37 7.57 1a6rA1 LEU 162 HA -0.04 0.15 0.64 -0.75 4.35 4.34 1a6rA1 LEU 162 HB2 -0.33 0.05 -0.01 -0.04 1.64 1.31 1a6rA1 LEU 162 HB3 -0.17 -0.01 0.09 -0.04 1.64 1.51 1a6rA1 LEU 162 HG -0.49 -0.07 -0.00 -0.04 1.64 1.04 1a6rA1 LEU 162 HD13 -0.85 -0.01 -0.05 -0.04 0.93 -0.02 1a6rA1 LEU 162 HD23 0.03 0.01 -0.04 -0.04 0.89 0.85 1a6rA1 TYR 163 H -0.06 0.38 -0.35 -0.55 8.29 7.71 1a6rA1 TYR 163 HA -0.07 0.05 0.58 -0.75 4.56 4.37 1a6rA1 TYR 163 HB2 -0.10 0.15 -0.39 -0.04 3.06 2.68 1a6rA1 TYR 163 HB3 -0.10 -0.13 0.01 -0.04 2.98 2.72 1a6rA1 TYR 163 HD2 -0.01 -0.08 -0.05 -0.04 7.15 6.97 1a6rA1 TYR 163 HE2 -0.08 0.06 -0.37 -0.04 6.85 6.42 1a6rA1 GLY 164 H -0.22 0.13 0.08 -0.55 8.43 7.86 1a6rA1 GLY 164 HA2 -0.13 0.13 1.05 -0.51 4.01 4.55 1a6rA1 GLY 164 HA3 -0.12 0.04 0.37 -0.51 4.01 3.79 1a6rA1 ASP 165 H -0.08 0.18 0.10 -0.55 8.40 8.05 1a6rA1 ASP 165 HA -0.08 0.18 0.65 -0.75 4.63 4.62 1a6rA1 ASP 165 HB2 -0.02 -0.01 0.10 -0.04 2.71 2.74 1a6rA1 ASP 165 HB3 -0.03 0.07 0.13 -0.04 2.70 2.84 1a6rA1 LEU 166 H -0.13 0.04 -0.54 -0.55 8.37 7.20 1a6rA1 LEU 166 HA -0.05 0.04 0.28 -0.75 4.35 3.86 1a6rA1 LEU 166 HB2 -0.11 0.01 0.07 -0.04 1.64 1.57 1a6rA1 LEU 166 HB3 -0.06 0.02 -0.04 -0.04 1.64 1.51 1a6rA1 LEU 166 HG -0.06 -0.08 -0.01 -0.04 1.64 1.45 1a6rA1 LEU 166 HD13 -0.05 0.01 -0.01 -0.04 0.93 0.85 1a6rA1 LEU 166 HD23 -0.03 0.01 -0.00 -0.04 0.89 0.82 1a6rA1 PRO 167 HA -0.03 0.04 0.42 -0.51 4.44 4.35 1a6rA1 PRO 167 HB2 -0.07 -0.13 0.01 -0.04 2.28 2.04 1a6rA1 PRO 167 HB3 -0.10 0.29 0.17 -0.04 2.02 2.34 1a6rA1 PRO 167 HG2 -0.15 0.04 0.10 -0.04 2.03 1.99 1a6rA1 PRO 167 HG3 -0.12 0.04 0.07 -0.04 2.03 1.98 1a6rA1 PRO 167 HD2 -0.13 0.08 -0.04 -0.04 3.68 3.54 1a6rA1 PRO 167 HD3 -0.19 0.01 0.09 -0.04 3.65 3.52 1a6rA1 TYR 168 H 0.10 0.17 0.23 -0.55 8.29 8.24 1a6rA1 TYR 168 HA -0.02 0.10 0.37 -0.75 4.56 4.26 1a6rA1 TYR 168 HB2 -0.03 0.04 0.18 -0.04 3.06 3.21 1a6rA1 TYR 168 HB3 -0.03 0.00 0.18 -0.04 2.98 3.08 1a6rA1 TYR 168 HD2 0.01 0.01 -0.06 -0.04 7.15 7.07 1a6rA1 TYR 168 HE2 0.03 -0.01 0.03 -0.04 6.85 6.85 1a6rA1 SER 169 H 0.05 0.20 -0.17 -0.55 8.46 7.98 1a6rA1 SER 169 HA 0.02 0.16 0.27 -0.75 4.49 4.18 1a6rA1 SER 169 HB2 -0.43 0.16 -0.05 -0.04 3.95 3.59 1a6rA1 SER 169 HB3 0.02 -0.02 0.02 -0.04 3.93 3.90 1a6rA1 THR 170 H -0.00 0.53 -0.39 -0.55 8.28 7.88 1a6rA1 THR 170 HA 0.26 0.08 0.61 -0.75 4.39 4.58 1a6rA1 THR 170 HB -0.01 -0.10 0.01 -0.04 4.32 4.18 1a6rA1 THR 170 HG23 0.11 -0.00 -0.01 -0.04 1.22 1.28 1a6rA1 THR 171 H -0.11 0.32 -0.17 -0.55 8.28 7.77 1a6rA1 THR 171 HA -0.10 0.26 0.70 -0.75 4.39 4.50 1a6rA1 THR 171 HB -0.11 -0.12 0.11 -0.04 4.32 4.16 1a6rA1 THR 171 HG23 -0.05 0.01 -0.12 -0.04 1.22 1.02 1a6rA1 ALA 172 H -0.18 0.16 -0.25 -0.55 8.40 7.58 1a6rA1 ALA 172 HA -0.10 0.18 0.62 -0.75 4.34 4.29 1a6rA1 ALA 172 HB3 -0.54 0.01 0.13 -0.04 1.41 0.97 1a6rA1 SER 173 H 0.05 0.47 0.09 -0.55 8.46 8.53 1a6rA1 SER 173 HA 0.29 0.10 0.60 -0.75 4.49 4.72 1a6rA1 SER 173 HB2 0.45 -0.04 0.17 -0.04 3.95 4.49 1a6rA1 SER 173 HB3 0.40 0.27 0.16 -0.04 3.93 4.72 1a6rA1 ARG 174 H 0.08 0.19 -0.16 -0.55 8.46 8.01 1a6rA1 ARG 174 HA 0.06 0.06 0.26 -0.75 4.34 3.97 1a6rA1 ARG 174 HB2 0.04 0.03 0.08 -0.04 1.90 2.01 1a6rA1 ARG 174 HB3 0.06 -0.01 0.06 -0.04 1.80 1.87 1a6rA1 ARG 174 HG2 0.02 -0.02 -0.18 -0.04 1.67 1.45 1a6rA1 ARG 174 HG3 0.01 0.02 -0.00 -0.04 1.67 1.67 1a6rA1 ARG 174 HD2 0.01 0.03 -0.04 -0.04 3.22 3.18 1a6rA1 ARG 174 HD3 0.02 0.01 -0.02 -0.04 3.22 3.19 1a6rA1 LYS 175 H 0.14 0.20 -0.10 -0.55 8.42 8.10 1a6rA1 LYS 175 HA 0.05 0.08 0.54 -0.75 4.32 4.24 1a6rA1 LYS 175 HB2 0.11 0.01 0.10 -0.04 1.87 2.06 1a6rA1 LYS 175 HB3 0.18 0.05 0.08 -0.04 1.79 2.06 1a6rA1 LYS 175 HG2 0.08 0.03 -0.01 -0.04 1.46 1.53 1a6rA1 LYS 175 HG3 0.07 -0.00 -0.12 -0.04 1.46 1.37 1a6rA1 LYS 175 HD2 0.04 -0.02 0.09 -0.04 1.69 1.75 1a6rA1 LYS 175 HD3 0.04 0.02 0.03 -0.04 1.68 1.73 1a6rA1 LYS 175 HE2 0.05 0.03 0.01 -0.04 2.99 3.03 1a6rA1 LYS 175 HE3 0.02 -0.06 0.05 -0.04 2.99 2.96 1a6rA1 TRP 176 H 0.23 0.19 -0.13 -0.55 7.97 7.71 1a6rA1 TRP 176 HA -0.61 0.05 0.42 -0.75 4.62 3.73 1a6rA1 TRP 176 HB2 -0.17 -0.03 0.13 -0.04 3.23 3.12 1a6rA1 TRP 176 HB3 -0.11 0.14 0.15 -0.04 3.23 3.37 1a6rA1 TRP 176 HD1 -1.13 -0.06 0.07 -0.04 7.22 6.06 1a6rA1 TRP 176 HE1 -0.09 0.09 -0.03 -0.04 10.20 10.13 1a6rA1 TRP 176 HE3 0.05 0.05 -0.01 -0.04 7.59 7.64 1a6rA1 TRP 176 HZ2 -0.05 0.04 0.05 -0.04 7.44 7.43 1a6rA1 TRP 176 HZ3 -0.25 -0.00 -0.14 -0.04 7.13 6.70 1a6rA1 TRP 176 HH2 -0.13 0.00 -0.08 -0.04 7.19 6.94 1a6rA1 ASN 177 H 0.06 0.51 -0.11 -0.55 8.53 8.45 1a6rA1 ASN 177 HA -0.32 0.04 0.37 -0.75 4.76 4.09 1a6rA1 ASN 177 HB2 -0.02 0.10 0.10 -0.04 2.88 3.02 1a6rA1 ASN 177 HB3 -0.10 -0.04 -0.09 -0.04 2.79 2.52 1a6rA1 ASN 177 HD21 0.08 -0.03 -0.03 -0.04 7.03 7.02 1a6rA1 ASN 177 HD22 0.05 -0.08 -0.12 -0.04 7.74 7.54 1a6rA1 SER 178 H -0.03 0.39 -0.24 -0.55 8.46 8.03 1a6rA1 SER 178 HA -0.07 0.04 0.39 -0.75 4.49 4.09 1a6rA1 SER 178 HB2 -0.02 0.03 0.14 -0.04 3.95 4.06 1a6rA1 SER 178 HB3 -0.01 0.11 0.25 -0.04 3.93 4.23 1a6rA1 LEU 179 H -0.05 0.59 -0.02 -0.55 8.37 8.34 1a6rA1 LEU 179 HA -0.04 -0.02 0.37 -0.75 4.35 3.90 1a6rA1 LEU 179 HB2 -0.09 0.12 0.20 -0.04 1.64 1.82 1a6rA1 LEU 179 HB3 0.01 -0.03 0.03 -0.04 1.64 1.60 1a6rA1 LEU 179 HG 0.01 0.11 0.11 -0.04 1.64 1.83 1a6rA1 LEU 179 HD13 0.09 -0.02 -0.02 -0.04 0.93 0.94 1a6rA1 LEU 179 HD23 0.03 -0.02 0.02 -0.04 0.89 0.88 1a6rA1 LEU 180 H -0.20 0.62 -0.07 -0.55 8.37 8.17 1a6rA1 LEU 180 HA -0.16 0.01 0.47 -0.75 4.35 3.92 1a6rA1 LEU 180 HB2 -0.36 0.08 0.13 -0.04 1.64 1.44 1a6rA1 LEU 180 HB3 -0.28 -0.04 0.02 -0.04 1.64 1.30 1a6rA1 LEU 180 HG -0.36 0.06 0.03 -0.04 1.64 1.33 1a6rA1 LEU 180 HD13 -0.97 -0.01 -0.08 -0.04 0.93 -0.17 1a6rA1 LEU 180 HD23 -0.10 -0.02 -0.02 -0.04 0.89 0.71 1a6rA1 THR 181 H -0.19 0.58 -0.21 -0.55 8.28 7.92 1a6rA1 THR 181 HA -0.26 -0.01 0.44 -0.75 4.39 3.80 1a6rA1 THR 181 HB -0.14 0.11 0.18 -0.04 4.32 4.42 1a6rA1 THR 181 HG23 -0.17 0.00 -0.05 -0.04 1.22 0.95 1a6rA1 THR 182 H -0.12 0.62 -0.03 -0.55 8.28 8.20 1a6rA1 THR 182 HA -0.08 0.04 0.48 -0.75 4.39 4.06 1a6rA1 THR 182 HB -0.08 0.12 0.14 -0.04 4.32 4.46 1a6rA1 THR 182 HG23 -0.05 -0.03 -0.05 -0.04 1.22 1.05 1a6rA1 LYS 183 H -0.18 0.40 -0.27 -0.55 8.42 7.82 1a6rA1 LYS 183 HA -0.30 0.01 0.49 -0.75 4.32 3.77 1a6rA1 LYS 183 HB2 -0.20 0.04 0.13 -0.04 1.87 1.79 1a6rA1 LYS 183 HB3 -0.28 0.19 0.20 -0.04 1.79 1.86 1a6rA1 LYS 183 HG2 -0.28 0.01 -0.01 -0.04 1.46 1.13 1a6rA1 LYS 183 HG3 -1.17 -0.02 -0.14 -0.04 1.46 0.10 1a6rA1 LYS 183 HD2 -0.38 -0.02 0.00 -0.04 1.69 1.25 1a6rA1 LYS 183 HD3 -0.67 -0.07 0.10 -0.04 1.68 1.00 1a6rA1 LYS 183 HE2 -0.15 0.01 0.01 -0.04 2.99 2.83 1a6rA1 LYS 183 HE3 -0.08 0.02 0.01 -0.04 2.99 2.90 1a6rA1 LEU 184 H -0.25 0.65 0.04 -0.55 8.37 8.26 1a6rA1 LEU 184 HA -0.04 -0.02 0.40 -0.75 4.35 3.94 1a6rA1 LEU 184 HB2 -0.36 0.10 0.16 -0.04 1.64 1.49 1a6rA1 LEU 184 HB3 -0.45 -0.02 0.03 -0.04 1.64 1.16 1a6rA1 LEU 184 HG -0.19 0.23 0.05 -0.04 1.64 1.69 1a6rA1 LEU 184 HD13 -0.33 -0.02 -0.05 -0.04 0.93 0.49 1a6rA1 LEU 184 HD23 0.16 -0.02 -0.00 -0.04 0.89 0.99 1a6rA1 ARG 185 H -0.11 0.49 -0.37 -0.55 8.46 7.92 1a6rA1 ARG 185 HA 0.14 0.03 0.40 -0.75 4.34 4.15 1a6rA1 ARG 185 HB2 -0.04 0.12 0.17 -0.04 1.90 2.11 1a6rA1 ARG 185 HB3 0.02 -0.08 0.05 -0.04 1.80 1.74 1a6rA1 ARG 185 HG2 0.03 -0.05 0.07 -0.04 1.67 1.68 1a6rA1 ARG 185 HG3 -0.09 0.05 0.06 -0.04 1.67 1.65 1a6rA1 ARG 185 HD2 -0.06 -0.04 -0.02 -0.04 3.22 3.06 1a6rA1 ARG 185 HD3 -0.02 -0.10 0.02 -0.04 3.22 3.09 1a6rA1 GLU 186 H -0.07 0.38 -0.25 -0.55 8.60 8.11 1a6rA1 GLU 186 HA 0.05 0.02 0.51 -0.75 4.29 4.11 1a6rA1 GLU 186 HB2 -0.04 0.03 0.17 -0.04 2.09 2.20 1a6rA1 GLU 186 HB3 -0.16 0.25 0.27 -0.04 1.99 2.30 1a6rA1 GLU 186 HG2 0.17 -0.06 -0.22 -0.04 2.34 2.19 1a6rA1 GLU 186 HG3 0.06 -0.04 0.04 -0.04 2.34 2.35 1a6rA1 PHE 187 H 0.06 0.59 -0.06 -0.55 8.34 8.38 1a6rA1 PHE 187 HA 0.05 -0.04 0.40 -0.75 4.62 4.27 1a6rA1 PHE 187 HB2 0.14 0.16 0.18 -0.04 3.15 3.59 1a6rA1 PHE 187 HB3 0.09 -0.06 0.01 -0.04 3.06 3.06 1a6rA1 PHE 187 HD2 0.06 -0.03 -0.05 -0.04 7.28 7.21 1a6rA1 PHE 187 HE2 0.04 0.02 -0.00 -0.04 7.38 7.40 1a6rA1 PHE 187 HZ 0.04 -0.03 -0.00 -0.04 7.32 7.29 1a6rA1 ALA 188 H 0.29 0.61 -0.17 -0.55 8.40 8.58 1a6rA1 ALA 188 HA 0.04 0.01 0.42 -0.75 4.34 4.06 1a6rA1 ALA 188 HB3 0.20 0.05 0.06 -0.04 1.41 1.69 1a6rA1 GLU 189 H 0.11 0.44 -0.24 -0.55 8.60 8.37 1a6rA1 GLU 189 HA 0.04 0.04 0.54 -0.75 4.29 4.16 1a6rA1 GLU 189 HB2 0.06 0.06 0.14 -0.04 2.09 2.30 1a6rA1 GLU 189 HB3 0.07 0.14 0.13 -0.04 1.99 2.29 1a6rA1 GLU 189 HG2 0.04 -0.06 -0.11 -0.04 2.34 2.17 1a6rA1 GLU 189 HG3 0.03 -0.03 0.05 -0.04 2.34 2.36 1a6rA1 THR 190 H 0.11 0.49 -0.08 -0.55 8.28 8.25 1a6rA1 THR 190 HA 0.04 0.00 0.49 -0.75 4.39 4.17 1a6rA1 THR 190 HB 0.09 0.11 0.18 -0.04 4.32 4.66 1a6rA1 THR 190 HG23 0.01 -0.02 -0.06 -0.04 1.22 1.11 1a6rA1 LEU 191 H 0.04 0.71 -0.13 -0.55 8.37 8.45 1a6rA1 LEU 191 HA -0.02 -0.03 0.35 -0.75 4.35 3.91 1a6rA1 LEU 191 HB2 -0.00 0.15 0.17 -0.04 1.64 1.92 1a6rA1 LEU 191 HB3 -0.04 -0.01 -0.08 -0.04 1.64 1.47 1a6rA1 LEU 191 HG -0.04 -0.01 0.01 -0.04 1.64 1.57 1a6rA1 LEU 191 HD13 -0.03 0.00 -0.04 -0.04 0.93 0.82 1a6rA1 LEU 191 HD23 -0.05 -0.03 -0.02 -0.04 0.89 0.75 1a6rA1 ARG 192 H 0.01 0.58 -0.09 -0.55 8.46 8.40 1a6rA1 ARG 192 HA -0.02 0.05 0.42 -0.75 4.34 4.04 1a6rA1 ARG 192 HB2 0.01 0.01 0.20 -0.04 1.90 2.08 1a6rA1 ARG 192 HB3 0.00 -0.02 0.02 -0.04 1.80 1.76 1a6rA1 ARG 192 HG2 -0.02 0.01 0.06 -0.04 1.67 1.68 1a6rA1 ARG 192 HG3 -0.02 0.08 0.09 -0.04 1.67 1.77 1a6rA1 ARG 192 HD2 -0.01 -0.02 -0.04 -0.04 3.22 3.11 1a6rA1 ARG 192 HD3 0.01 -0.03 -0.08 -0.04 3.22 3.08 1a6rA1 THR 193 H 0.01 0.62 -0.17 -0.55 8.28 8.20 1a6rA1 THR 193 HA 0.01 0.01 0.43 -0.75 4.39 4.08 1a6rA1 THR 193 HB 0.01 0.10 0.17 -0.04 4.32 4.56 1a6rA1 THR 193 HG23 0.01 -0.03 -0.06 -0.04 1.22 1.09 1a6rA1 ALA 194 H -0.00 0.57 -0.13 -0.55 8.40 8.30 1a6rA1 ALA 194 HA -0.00 -0.03 0.48 -0.75 4.34 4.03 1a6rA1 ALA 194 HB3 -0.01 0.00 0.09 -0.04 1.41 1.45 1a6rA1 LEU 195 H -0.01 0.51 -0.29 -0.55 8.37 8.03 1a6rA1 LEU 195 HA -0.02 0.05 0.40 -0.75 4.35 4.02 1a6rA1 LEU 195 HB2 -0.02 0.10 0.11 -0.04 1.64 1.79 1a6rA1 LEU 195 HB3 -0.02 -0.05 0.04 -0.04 1.64 1.57 1a6rA1 LEU 195 HG -0.03 0.02 -0.05 -0.04 1.64 1.55 1a6rA1 LEU 195 HD13 -0.04 -0.02 -0.06 -0.04 0.93 0.77 1a6rA1 LEU 195 HD23 -0.03 -0.03 -0.20 -0.04 0.89 0.59 1a6rA1 LYS 196 H -0.01 0.31 -0.44 -0.55 8.42 7.73 1a6rA1 LYS 196 HA -0.01 0.04 0.50 -0.75 4.32 4.10 1a6rA1 LYS 196 HB2 -0.00 0.23 0.20 -0.04 1.87 2.25 1a6rA1 LYS 196 HB3 -0.00 -0.11 0.01 -0.04 1.79 1.65 1a6rA1 LYS 196 HG2 -0.00 -0.09 0.04 -0.04 1.46 1.37 1a6rA1 LYS 196 HG3 -0.00 0.13 0.03 -0.04 1.46 1.57 1a6rA1 LYS 196 HD2 0.00 0.01 0.06 -0.04 1.69 1.73 1a6rA1 LYS 196 HD3 0.00 -0.09 0.03 -0.04 1.68 1.58 1a6rA1 LYS 196 HE2 0.01 -0.08 -0.06 -0.04 2.99 2.81 1a6rA1 LYS 196 HE3 0.00 -0.07 -0.01 -0.04 2.99 2.87 1a6rA1 GLU 197 H -0.01 0.18 -0.24 -0.55 8.60 7.99 1a6rA1 GLU 197 HA -0.00 0.05 0.59 -0.75 4.29 4.16 1a6rA1 GLU 197 HB2 -0.00 0.05 0.18 -0.04 2.09 2.28 1a6rA1 GLU 197 HB3 -0.01 -0.05 0.10 -0.04 1.99 2.00 1a6rA1 GLU 197 HG2 -0.00 -0.07 0.01 -0.04 2.34 2.24 1a6rA1 GLU 197 HG3 -0.00 0.02 0.04 -0.04 2.34 2.36 1a6rA1 ARG 198 H -0.01 0.53 0.15 -0.55 8.46 8.58 1a6rA1 ARG 198 HA -0.01 0.16 0.79 -0.75 4.34 4.52 1a6rA1 ARG 198 HB2 -0.01 0.07 0.06 -0.04 1.90 1.98 1a6rA1 ARG 198 HB3 -0.01 -0.06 0.14 -0.04 1.80 1.82 1a6rA1 ARG 198 HG2 -0.01 -0.04 0.01 -0.04 1.67 1.59 1a6rA1 ARG 198 HG3 -0.01 0.00 -0.25 -0.04 1.67 1.37 1a6rA1 ARG 198 HD2 -0.01 -0.07 0.01 -0.04 3.22 3.11 1a6rA1 ARG 198 HD3 -0.01 -0.07 0.01 -0.04 3.22 3.11 1a6rA1 SER 199 H -0.01 0.03 0.13 -0.55 8.46 8.06 1a6rA1 SER 199 HA -0.02 0.24 0.74 -0.75 4.49 4.70 1a6rA1 SER 199 HB2 -0.01 0.02 0.12 -0.04 3.95 4.03 1a6rA1 SER 199 HB3 -0.01 -0.03 0.13 -0.04 3.93 3.98 1a6rA1 ALA 200 H -0.02 0.16 0.11 -0.55 8.40 8.10 1a6rA1 ALA 200 HA -0.03 0.08 0.31 -0.75 4.34 3.95 1a6rA1 ALA 200 HB3 -0.03 -0.00 0.04 -0.04 1.41 1.37 1a6rA1 ASP 201 H -0.02 0.09 -0.14 -0.55 8.40 7.78 1a6rA1 ASP 201 HA -0.02 0.14 0.87 -0.75 4.63 4.86 1a6rA1 ASP 201 HB2 -0.02 0.03 0.04 -0.04 2.71 2.72 1a6rA1 ASP 201 HB3 -0.02 -0.01 0.08 -0.04 2.70 2.72 1a6rA1 ASP 202 H -0.02 0.29 -0.19 -0.55 8.40 7.93 1a6rA1 ASP 202 HA -0.01 0.06 0.41 -0.75 4.63 4.34 1a6rA1 ASP 202 HB2 -0.01 0.24 -0.04 -0.04 2.71 2.85 1a6rA1 ASP 202 HB3 -0.02 -0.05 0.02 -0.04 2.70 2.61 1a6rA1 SER 203 H -0.01 0.23 0.10 -0.55 8.46 8.24 1a6rA1 SER 203 HA -0.01 0.07 0.45 -0.75 4.49 4.24 1a6rA1 SER 203 HB2 -0.01 -0.00 0.11 -0.04 3.95 4.00 1a6rA1 SER 203 HB3 -0.01 0.06 0.07 -0.04 3.93 4.01 1a6rA1 ILE 204 H -0.01 0.07 -0.36 -0.55 8.25 7.40 1a6rA1 ILE 204 HA -0.01 0.03 0.26 -0.75 4.18 3.71 1a6rA1 ILE 204 HB -0.01 0.01 0.06 -0.04 1.89 1.91 1a6rA1 ILE 204 HG12 -0.01 0.02 0.03 -0.04 1.49 1.49 1a6rA1 ILE 204 HG13 -0.01 -0.11 0.05 -0.04 1.21 1.09 1a6rA1 ILE 204 HG23 -0.01 0.02 -0.09 -0.04 0.93 0.81 1a6rA1 ILE 204 HD13 -0.01 0.02 0.01 -0.04 0.88 0.87 1a6rA1 ILE 205 H -0.02 0.23 -0.06 -0.55 8.25 7.85 1a6rA1 ILE 205 HA -0.03 0.02 0.44 -0.75 4.18 3.86 1a6rA1 ILE 205 HB -0.02 0.12 0.13 -0.04 1.89 2.07 1a6rA1 ILE 205 HG12 -0.02 -0.12 -0.04 -0.04 1.49 1.27 1a6rA1 ILE 205 HG13 -0.02 0.13 -0.22 -0.04 1.21 1.06 1a6rA1 ILE 205 HG23 -0.03 -0.03 -0.04 -0.04 0.93 0.78 1a6rA1 ILE 205 HD13 -0.02 -0.01 -0.19 -0.04 0.88 0.62 1a6rA1 VAL 206 H -0.02 0.44 -0.07 -0.55 8.24 8.04 1a6rA1 VAL 206 HA -0.03 0.05 0.40 -0.75 4.13 3.80 1a6rA1 VAL 206 HB -0.02 0.03 0.15 -0.04 2.12 2.24 1a6rA1 VAL 206 HG13 -0.02 -0.00 -0.05 -0.04 0.97 0.86 1a6rA1 VAL 206 HG23 -0.02 -0.01 -0.01 -0.04 0.95 0.87 1a6rA1 THR 207 H -0.02 0.73 -0.10 -0.55 8.28 8.34 1a6rA1 THR 207 HA -0.02 0.00 0.40 -0.75 4.39 4.02 1a6rA1 THR 207 HB -0.02 0.13 0.14 -0.04 4.32 4.52 1a6rA1 THR 207 HG23 -0.02 -0.02 -0.10 -0.04 1.22 1.04 1a6rA1 LEU 208 H -0.04 0.57 -0.04 -0.55 8.37 8.32 1a6rA1 LEU 208 HA -0.07 -0.03 0.38 -0.75 4.35 3.89 1a6rA1 LEU 208 HB2 -0.04 0.09 0.18 -0.04 1.64 1.82 1a6rA1 LEU 208 HB3 -0.05 0.13 0.24 -0.04 1.64 1.92 1a6rA1 LEU 208 HG -0.10 -0.02 -0.16 -0.04 1.64 1.32 1a6rA1 LEU 208 HD13 -0.07 -0.02 0.01 -0.04 0.93 0.81 1a6rA1 LEU 208 HD23 -0.04 0.00 -0.09 -0.04 0.89 0.73 1a6rA1 ARG 209 H -0.05 0.67 -0.13 -0.55 8.46 8.39 1a6rA1 ARG 209 HA -0.09 0.01 0.39 -0.75 4.34 3.90 1a6rA1 ARG 209 HB2 -0.04 0.12 0.14 -0.04 1.90 2.08 1a6rA1 ARG 209 HB3 -0.03 -0.05 -0.01 -0.04 1.80 1.66 1a6rA1 ARG 209 HG2 -0.05 -0.04 0.01 -0.04 1.67 1.55 1a6rA1 ARG 209 HG3 -0.05 0.09 0.06 -0.04 1.67 1.72 1a6rA1 ARG 209 HD2 -0.04 0.01 -0.05 -0.04 3.22 3.10 1a6rA1 ARG 209 HD3 -0.04 -0.00 -0.05 -0.04 3.22 3.09 1a6rA1 GLU 210 H -0.03 0.49 -0.12 -0.55 8.60 8.39 1a6rA1 GLU 210 HA -0.01 0.01 0.47 -0.75 4.29 4.00 1a6rA1 GLU 210 HB2 -0.01 0.11 0.19 -0.04 2.09 2.33 1a6rA1 GLU 210 HB3 -0.01 0.06 0.13 -0.04 1.99 2.12 1a6rA1 GLU 210 HG2 0.00 -0.06 0.03 -0.04 2.34 2.28 1a6rA1 GLU 210 HG3 -0.00 -0.01 0.06 -0.04 2.34 2.35 1a6rA1 GLN 211 H -0.05 0.59 -0.11 -0.55 8.47 8.35 1a6rA1 GLN 211 HA -0.00 -0.01 0.41 -0.75 4.36 4.01 1a6rA1 GLN 211 HB2 -0.09 0.16 0.13 -0.04 2.15 2.31 1a6rA1 GLN 211 HB3 -0.03 -0.06 0.04 -0.04 2.02 1.92 1a6rA1 GLN 211 HG2 -0.01 -0.06 0.03 -0.04 2.40 2.32 1a6rA1 GLN 211 HG3 -0.03 0.17 0.09 -0.04 2.39 2.59 1a6rA1 GLN 211 HE21 -0.01 -0.04 -0.06 -0.04 6.97 6.82 1a6rA1 GLN 211 HE22 -0.01 -0.02 -0.04 -0.04 7.69 7.57 1a6rA1 MET 212 H -0.16 0.49 -0.21 -0.55 8.47 8.04 1a6rA1 MET 212 HA -0.46 -0.02 0.48 -0.75 4.52 3.77 1a6rA1 MET 212 HB2 -0.20 0.18 0.26 -0.04 2.15 2.35 1a6rA1 MET 212 HB3 -0.29 -0.05 0.05 -0.04 2.03 1.70 1a6rA1 MET 212 HG2 -1.88 -0.07 0.05 -0.04 2.63 0.70 1a6rA1 MET 212 HG3 -0.51 0.12 0.07 -0.04 2.56 2.21 1a6rA1 MET 212 HE3 -0.27 0.01 0.02 -0.04 2.10 1.83 1a6rA1 GLN 213 H -0.02 0.66 -0.03 -0.55 8.47 8.54 1a6rA1 GLN 213 HA 0.10 0.00 0.38 -0.75 4.36 4.09 1a6rA1 GLN 213 HB2 0.02 0.14 0.18 -0.04 2.15 2.45 1a6rA1 GLN 213 HB3 0.04 0.07 0.12 -0.04 2.02 2.20 1a6rA1 GLN 213 HG2 0.09 -0.04 0.05 -0.04 2.40 2.46 1a6rA1 GLN 213 HG3 0.07 -0.01 0.06 -0.04 2.39 2.47 1a6rA1 GLN 213 HE21 0.02 -0.02 -0.01 -0.04 6.97 6.93 1a6rA1 GLN 213 HE22 0.04 0.00 0.01 -0.04 7.69 7.70 1a6rA1 ARG 214 H 0.06 0.55 -0.19 -0.55 8.46 8.32 1a6rA1 ARG 214 HA 0.16 0.02 0.49 -0.75 4.34 4.26 1a6rA1 ARG 214 HB2 0.06 0.03 0.11 -0.04 1.90 2.06 1a6rA1 ARG 214 HB3 0.07 0.13 0.18 -0.04 1.80 2.14 1a6rA1 ARG 214 HG2 0.12 -0.02 -0.20 -0.04 1.67 1.53 1a6rA1 ARG 214 HG3 0.11 -0.03 0.03 -0.04 1.67 1.74 1a6rA1 ARG 214 HD2 0.04 0.00 -0.01 -0.04 3.22 3.21 1a6rA1 ARG 214 HD3 0.06 0.00 -0.02 -0.04 3.22 3.22 1a6rA1 GLU 215 H 0.12 0.63 -0.06 -0.55 8.60 8.74 1a6rA1 GLU 215 HA 0.16 0.01 0.54 -0.75 4.29 4.24 1a6rA1 GLU 215 HB2 0.17 0.03 0.15 -0.04 2.09 2.39 1a6rA1 GLU 215 HB3 0.31 0.14 0.19 -0.04 1.99 2.59 1a6rA1 GLU 215 HG2 0.41 -0.01 0.01 -0.04 2.34 2.71 1a6rA1 GLU 215 HG3 0.25 -0.01 -0.12 -0.04 2.34 2.42 1a6rA1 ILE 216 H 0.21 0.53 -0.20 -0.55 8.25 8.25 1a6rA1 ILE 216 HA 0.12 0.01 0.41 -0.75 4.18 3.97 1a6rA1 ILE 216 HB 0.15 0.11 0.15 -0.04 1.89 2.26 1a6rA1 ILE 216 HG12 0.36 0.24 0.03 -0.04 1.49 2.08 1a6rA1 ILE 216 HG13 0.19 -0.02 -0.07 -0.04 1.21 1.27 1a6rA1 ILE 216 HG23 0.02 -0.02 -0.11 -0.04 0.93 0.78 1a6rA1 ILE 216 HD13 0.07 -0.03 -0.03 -0.04 0.88 0.86 1a6rA1 PHE 217 H 0.26 0.53 -0.12 -0.55 8.34 8.45 1a6rA1 PHE 217 HA 0.10 0.01 0.44 -0.75 4.62 4.41 1a6rA1 PHE 217 HB2 0.10 0.02 0.15 -0.04 3.15 3.37 1a6rA1 PHE 217 HB3 0.10 0.10 0.20 -0.04 3.06 3.41 1a6rA1 PHE 217 HD2 0.14 0.02 -0.06 -0.04 7.28 7.35 1a6rA1 PHE 217 HE2 0.26 -0.00 -0.02 -0.04 7.38 7.57 1a6rA1 PHE 217 HZ 0.14 -0.01 0.01 -0.04 7.32 7.41 1a6rA1 ARG 218 H 0.19 0.53 -0.27 -0.55 8.46 8.36 1a6rA1 ARG 218 HA 0.04 -0.01 0.28 -0.75 4.34 3.90 1a6rA1 ARG 218 HB2 0.16 0.10 0.16 -0.04 1.90 2.27 1a6rA1 ARG 218 HB3 0.12 0.09 0.17 -0.04 1.80 2.14 1a6rA1 ARG 218 HG2 0.07 -0.01 -0.18 -0.04 1.67 1.50 1a6rA1 ARG 218 HG3 0.10 -0.03 0.02 -0.04 1.67 1.71 1a6rA1 ARG 218 HD2 0.07 -0.04 -0.03 -0.04 3.22 3.18 1a6rA1 ARG 218 HD3 0.09 -0.01 -0.01 -0.04 3.22 3.25 1a6rA1 LEU 219 H 0.10 0.62 -0.06 -0.55 8.37 8.49 1a6rA1 LEU 219 HA 0.19 0.00 0.49 -0.75 4.35 4.27 1a6rA1 LEU 219 HB2 0.12 0.11 0.14 -0.04 1.64 1.96 1a6rA1 LEU 219 HB3 0.23 -0.07 0.04 -0.04 1.64 1.79 1a6rA1 LEU 219 HG 0.11 0.10 0.10 -0.04 1.64 1.91 1a6rA1 LEU 219 HD13 0.04 -0.02 -0.03 -0.04 0.93 0.88 1a6rA1 LEU 219 HD23 0.14 -0.02 0.01 -0.04 0.89 0.97 1a6rA1 MET 220 H 0.06 0.54 -0.24 -0.55 8.47 8.28 1a6rA1 MET 220 HA 0.71 -0.02 0.51 -0.75 4.52 4.98 1a6rA1 MET 220 HB2 -0.10 0.12 0.21 -0.04 2.15 2.34 1a6rA1 MET 220 HB3 0.08 -0.05 -0.02 -0.04 2.03 2.00 1a6rA1 MET 220 HG2 0.00 -0.08 0.00 -0.04 2.63 2.51 1a6rA1 MET 220 HG3 -0.06 0.17 0.05 -0.04 2.56 2.68 1a6rA1 MET 220 HE3 -0.74 -0.00 -0.00 -0.04 2.10 1.31 1a6rA1 SER 221 H -0.19 0.61 -0.06 -0.55 8.46 8.27 1a6rA1 SER 221 HA 0.05 0.28 0.44 -0.75 4.49 4.51 1a6rA1 SER 221 HB2 -0.06 -0.10 0.14 -0.04 3.95 3.89 1a6rA1 SER 221 HB3 -0.58 -0.03 0.11 -0.04 3.93 3.39 1a6rA1 LEU 222 H 0.07 0.27 -0.68 -0.55 8.37 7.48 1a6rA1 LEU 222 HA -0.16 0.05 0.63 -0.75 4.35 4.11 1a6rA1 LEU 222 HB2 -0.14 0.20 0.13 -0.04 1.64 1.78 1a6rA1 LEU 222 HB3 -0.51 -0.11 0.04 -0.04 1.64 1.02 1a6rA1 LEU 222 HG 0.01 0.28 0.07 -0.04 1.64 1.95 1a6rA1 LEU 222 HD13 0.01 -0.04 0.02 -0.04 0.93 0.88 1a6rA1 LEU 222 HD23 -0.08 -0.02 -0.01 -0.04 0.89 0.74 1a6rA1 PHE 223 H 0.13 0.48 -0.02 -0.55 8.34 8.37 1a6rA1 PHE 223 HA -0.31 0.11 0.84 -0.75 4.62 4.50 1a6rA1 PHE 223 HB2 -1.72 0.11 0.11 -0.04 3.15 1.61 1a6rA1 PHE 223 HB3 -1.18 -0.17 0.09 -0.04 3.06 1.76 1a6rA1 PHE 223 HD2 -0.10 0.17 0.09 -0.04 7.28 7.40 1a6rA1 PHE 223 HE2 0.04 -0.02 0.00 -0.04 7.38 7.36 1a6rA1 PHE 223 HZ 0.04 -0.03 -0.02 -0.04 7.32 7.28 1a6rA1 MET 224 H -0.01 0.60 0.10 -0.55 8.47 8.62 1a6rA1 MET 224 HA -0.09 0.02 0.55 -0.75 4.52 4.25 1a6rA1 MET 224 HB2 0.36 0.03 -0.07 -0.04 2.15 2.43 1a6rA1 MET 224 HB3 0.21 0.10 -0.02 -0.04 2.03 2.28 1a6rA1 MET 224 HG2 -0.06 -0.04 0.03 -0.04 2.63 2.52 1a6rA1 MET 224 HG3 -0.51 -0.03 -0.39 -0.04 2.56 1.58 1a6rA1 MET 224 HE3 0.29 -0.01 -0.03 -0.04 2.10 2.31 1a6rA1 ASP 225 H -0.02 0.04 0.06 -0.55 8.40 7.93 1a6rA1 ASP 225 HA -0.06 0.18 0.71 -0.75 4.63 4.71 1a6rA1 ASP 225 HB2 0.09 -0.05 -0.03 -0.04 2.71 2.68 1a6rA1 ASP 225 HB3 -0.01 0.11 0.04 -0.04 2.70 2.80 1a6rA1 ILE 226 H -0.11 0.08 0.13 -0.55 8.25 7.80 1a6rA1 ILE 226 HA -1.21 0.05 0.39 -0.75 4.18 2.65 1a6rA1 ILE 226 HB 0.25 -0.04 0.10 -0.04 1.89 2.16 1a6rA1 ILE 226 HG12 0.04 0.14 -0.02 -0.04 1.49 1.61 1a6rA1 ILE 226 HG13 0.09 -0.03 0.07 -0.04 1.21 1.30 1a6rA1 ILE 226 HG23 0.03 0.05 -0.07 -0.04 0.93 0.90 1a6rA1 ILE 226 HD13 0.23 -0.03 -0.01 -0.04 0.88 1.03 1a6rA1 PRO 227 HA -0.74 0.07 0.45 -0.51 4.44 3.71 1a6rA1 PRO 227 HB2 -0.02 0.11 0.05 -0.04 2.28 2.38 1a6rA1 PRO 227 HB3 -0.17 -0.03 0.09 -0.04 2.02 1.87 1a6rA1 PRO 227 HG2 -1.03 0.03 0.08 -0.04 2.03 1.08 1a6rA1 PRO 227 HG3 -1.27 -0.00 0.07 -0.04 2.03 0.79 1a6rA1 PRO 227 HD2 -0.70 0.06 0.18 -0.04 3.68 3.17 1a6rA1 PRO 227 HD3 -1.34 0.16 0.18 -0.04 3.65 2.60 1a6rA1 PRO 228 HA -0.00 0.09 0.47 -0.51 4.44 4.49 1a6rA1 PRO 228 HB2 0.02 -0.01 0.01 -0.04 2.28 2.26 1a6rA1 PRO 228 HB3 0.02 0.02 0.14 -0.04 2.02 2.16 1a6rA1 PRO 228 HG2 -0.07 -0.03 0.02 -0.04 2.03 1.91 1a6rA1 PRO 228 HG3 -0.02 0.17 0.10 -0.04 2.03 2.24 1a6rA1 PRO 228 HD2 -0.26 0.03 0.18 -0.04 3.68 3.58 1a6rA1 PRO 228 HD3 -0.04 0.15 0.20 -0.04 3.65 3.92 1a6rA1 VAL 229 H 0.03 0.14 -0.19 -0.55 8.24 7.67 1a6rA1 VAL 229 HA 0.08 0.17 0.86 -0.75 4.13 4.48 1a6rA1 VAL 229 HB 0.15 0.16 -0.05 -0.04 2.12 2.34 1a6rA1 VAL 229 HG13 0.15 -0.02 -0.20 -0.04 0.97 0.86 1a6rA1 VAL 229 HG23 0.10 -0.03 -0.11 -0.04 0.95 0.87 1a6rA1 GLN 230 H 0.10 0.06 0.13 -0.55 8.47 8.21 1a6rA1 GLN 230 HA 0.16 0.21 0.57 -0.75 4.36 4.54 1a6rA1 GLN 230 HB2 0.07 -0.07 0.10 -0.04 2.15 2.21 1a6rA1 GLN 230 HB3 0.07 0.02 0.12 -0.04 2.02 2.18 1a6rA1 GLN 230 HG2 0.09 0.07 -0.00 -0.04 2.40 2.52 1a6rA1 GLN 230 HG3 0.08 0.01 -0.11 -0.04 2.39 2.32 1a6rA1 GLN 230 HE21 0.03 -0.01 -0.01 -0.04 6.97 6.94 1a6rA1 GLN 230 HE22 0.05 0.05 -0.03 -0.04 7.69 7.71 1a6rA1 PRO 231 HA 0.19 0.11 0.43 -0.51 4.44 4.66 1a6rA1 PRO 231 HB2 0.01 -0.03 0.09 -0.04 2.28 2.31 1a6rA1 PRO 231 HB3 0.06 0.07 0.05 -0.04 2.02 2.16 1a6rA1 PRO 231 HG2 -0.07 0.16 0.18 -0.04 2.03 2.25 1a6rA1 PRO 231 HG3 0.23 0.07 0.18 -0.04 2.03 2.47 1a6rA1 PRO 231 HD2 0.06 0.05 0.22 -0.04 3.68 3.96 1a6rA1 PRO 231 HD3 0.15 0.14 0.26 -0.04 3.65 4.16 1a6rA1 ASN 232 H 0.06 0.10 -0.24 -0.55 8.53 7.90 1a6rA1 ASN 232 HA 0.05 0.13 0.90 -0.75 4.76 5.09 1a6rA1 ASN 232 HB2 0.02 -0.00 0.04 -0.04 2.88 2.90 1a6rA1 ASN 232 HB3 0.02 -0.00 0.16 -0.04 2.79 2.92 1a6rA1 ASN 232 HD21 -0.02 0.09 -0.06 -0.04 7.03 7.00 1a6rA1 ASN 232 HD22 -0.00 -0.02 -0.02 -0.04 7.74 7.65 1a6rA1 GLU 233 H 0.09 0.48 -0.29 -0.55 8.60 8.34 1a6rA1 GLU 233 HA 0.04 0.09 0.73 -0.75 4.29 4.40 1a6rA1 GLU 233 HB2 0.07 -0.09 0.08 -0.04 2.09 2.10 1a6rA1 GLU 233 HB3 0.10 0.04 0.19 -0.04 1.99 2.28 1a6rA1 GLU 233 HG2 0.07 0.25 -0.03 -0.04 2.34 2.59 1a6rA1 GLU 233 HG3 0.05 -0.03 0.10 -0.04 2.34 2.42 1a6rA1 GLN 234 H 0.03 0.07 0.15 -0.55 8.47 8.17 1a6rA1 GLN 234 HA -0.08 0.27 0.51 -0.75 4.36 4.32 1a6rA1 GLN 234 HB2 0.01 -0.05 0.05 -0.04 2.15 2.11 1a6rA1 GLN 234 HB3 -0.05 0.03 -0.04 -0.04 2.02 1.92 1a6rA1 GLN 234 HG2 -0.05 -0.02 -0.17 -0.04 2.40 2.12 1a6rA1 GLN 234 HG3 -0.01 -0.01 -0.00 -0.04 2.39 2.33 1a6rA1 GLN 234 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.90 1a6rA1 GLN 234 HE22 0.01 -0.01 -0.00 -0.04 7.69 7.64 1a6rA1 PHE 235 H -0.37 0.62 0.47 -0.55 8.34 8.51 1a6rA1 PHE 235 HA 0.04 0.13 0.78 -0.75 4.62 4.81 1a6rA1 PHE 235 HB2 0.01 0.01 0.06 -0.04 3.15 3.19 1a6rA1 PHE 235 HB3 -0.00 0.06 -0.12 -0.04 3.06 2.96 1a6rA1 PHE 235 HD2 0.02 0.07 -0.40 -0.04 7.28 6.93 1a6rA1 PHE 235 HE2 -0.06 -0.00 -0.34 -0.04 7.38 6.94 1a6rA1 PHE 235 HZ -0.56 -0.02 -0.12 -0.04 7.32 6.59 1a6rA1 THR 236 H 0.26 0.23 0.20 -0.55 8.28 8.42 1a6rA1 THR 236 HA 0.19 0.39 1.12 -0.75 4.39 5.33 1a6rA1 THR 236 HB 0.10 -0.00 0.01 -0.04 4.32 4.39 1a6rA1 THR 236 HG23 0.06 -0.01 -0.11 -0.04 1.22 1.13 1a6rA1 TRP 237 H 0.38 0.71 0.30 -0.55 7.97 8.81 1a6rA1 TRP 237 HA 0.11 0.14 0.87 -0.75 4.62 4.98 1a6rA1 TRP 237 HB2 0.10 0.02 -0.09 -0.04 3.23 3.21 1a6rA1 TRP 237 HB3 0.24 -0.00 0.11 -0.04 3.23 3.53 1a6rA1 TRP 237 HD1 0.03 0.04 0.03 -0.04 7.22 7.28 1a6rA1 TRP 237 HE1 0.09 -0.01 -0.03 -0.04 10.20 10.21 1a6rA1 TRP 237 HE3 0.04 -0.01 -0.07 -0.04 7.59 7.51 1a6rA1 TRP 237 HZ2 0.09 0.02 -0.05 -0.04 7.44 7.46 1a6rA1 TRP 237 HZ3 -0.35 0.04 -0.11 -0.04 7.13 6.66 1a6rA1 TRP 237 HH2 -0.68 0.04 -0.12 -0.04 7.19 6.39 1a6rA1 GLU 238 H 0.01 0.20 0.15 -0.55 8.60 8.42 1a6rA1 GLU 238 HA -0.26 0.35 1.16 -0.75 4.29 4.78 1a6rA1 GLU 238 HB2 -0.06 -0.03 0.08 -0.04 2.09 2.04 1a6rA1 GLU 238 HB3 -0.13 0.05 0.04 -0.04 1.99 1.91 1a6rA1 GLU 238 HG2 -0.04 -0.00 -0.07 -0.04 2.34 2.18 1a6rA1 GLU 238 HG3 0.02 -0.04 -0.07 -0.04 2.34 2.21 1a6rA1 TYR 239 H -0.62 0.67 0.39 -0.55 8.29 8.18 1a6rA1 TYR 239 HA -0.19 0.12 0.81 -0.75 4.56 4.55 1a6rA1 TYR 239 HB2 -0.22 0.03 0.06 -0.04 3.06 2.90 1a6rA1 TYR 239 HB3 -1.02 -0.01 -0.34 -0.04 2.98 1.57 1a6rA1 TYR 239 HD2 -0.89 0.06 -0.45 -0.04 7.15 5.83 1a6rA1 TYR 239 HE2 -0.36 0.07 -0.22 -0.04 6.85 6.30 1a6rA1 VAL 240 H 0.13 0.20 0.20 -0.55 8.24 8.21 1a6rA1 VAL 240 HA -0.06 0.32 0.87 -0.75 4.13 4.51 1a6rA1 VAL 240 HB 0.06 -0.03 0.07 -0.04 2.12 2.18 1a6rA1 VAL 240 HG13 0.00 0.07 -0.19 -0.04 0.97 0.82 1a6rA1 VAL 240 HG23 -0.01 -0.02 -0.11 -0.04 0.95 0.77 1a6rA1 ASP 241 H 0.11 0.50 0.21 -0.55 8.40 8.67 1a6rA1 ASP 241 HA 0.18 0.22 0.78 -0.75 4.63 5.06 1a6rA1 ASP 241 HB2 0.12 0.20 0.32 -0.04 2.71 3.31 1a6rA1 ASP 241 HB3 0.21 0.10 0.08 -0.04 2.70 3.05 1a6rA1 LYS 242 H 0.08 0.77 0.37 -0.55 8.42 9.09 1a6rA1 LYS 242 HA 0.06 0.04 0.45 -0.75 4.32 4.11 1a6rA1 LYS 242 HB2 0.05 0.04 0.12 -0.04 1.87 2.04 1a6rA1 LYS 242 HB3 0.04 -0.02 0.01 -0.04 1.79 1.78 1a6rA1 LYS 242 HG2 0.06 -0.08 -0.06 -0.04 1.46 1.33 1a6rA1 LYS 242 HG3 0.06 0.11 -0.26 -0.04 1.46 1.33 1a6rA1 LYS 242 HD2 0.04 0.02 -0.18 -0.04 1.69 1.54 1a6rA1 LYS 242 HD3 0.04 -0.05 -0.06 -0.04 1.68 1.56 1a6rA1 LYS 242 HE2 0.05 -0.08 -0.07 -0.04 2.99 2.84 1a6rA1 LYS 242 HE3 0.05 0.32 -0.40 -0.04 2.99 2.92 1a6rA1 ASP 243 H 0.06 0.10 -0.20 -0.55 8.40 7.81 1a6rA1 ASP 243 HA 0.02 0.20 0.71 -0.75 4.63 4.81 1a6rA1 ASP 243 HB2 0.04 -0.04 0.05 -0.04 2.71 2.71 1a6rA1 ASP 243 HB3 0.02 0.02 0.16 -0.04 2.70 2.86 1a6rA1 LYS 244 H 0.03 0.43 -0.56 -0.55 8.42 7.76 1a6rA1 LYS 244 HA 0.01 0.08 0.25 -0.75 4.32 3.90 1a6rA1 LYS 244 HB2 -0.00 0.25 -0.03 -0.04 1.87 2.05 1a6rA1 LYS 244 HB3 -0.01 -0.07 0.18 -0.04 1.79 1.85 1a6rA1 LYS 244 HG2 0.01 0.00 -0.03 -0.04 1.46 1.41 1a6rA1 LYS 244 HG3 0.01 0.04 -0.26 -0.04 1.46 1.21 1a6rA1 LYS 244 HD2 -0.00 0.01 -0.04 -0.04 1.69 1.61 1a6rA1 LYS 244 HD3 0.00 -0.04 -0.01 -0.04 1.68 1.60 1a6rA1 LYS 244 HE2 0.01 -0.04 -0.01 -0.04 2.99 2.90 1a6rA1 LYS 244 HE3 0.01 0.00 -0.02 -0.04 2.99 2.95 1a6rA1 LYS 245 H 0.01 -0.05 -0.38 -0.55 8.42 7.45 1a6rA1 LYS 245 HA -0.12 0.13 0.76 -0.75 4.32 4.34 1a6rA1 LYS 245 HB2 -0.04 -0.00 0.00 -0.04 1.87 1.79 1a6rA1 LYS 245 HB3 -0.10 -0.03 0.00 -0.04 1.79 1.62 1a6rA1 LYS 245 HG2 -0.12 -0.02 0.03 -0.04 1.46 1.32 1a6rA1 LYS 245 HG3 -0.22 -0.00 -0.01 -0.04 1.46 1.19 1a6rA1 LYS 245 HD2 -0.30 0.00 0.07 -0.04 1.69 1.41 1a6rA1 LYS 245 HD3 -0.46 0.25 0.06 -0.04 1.68 1.49 1a6rA1 LYS 245 HE2 -0.13 0.06 0.19 -0.04 2.99 3.07 1a6rA1 LYS 245 HE3 -0.12 -0.02 0.07 -0.04 2.99 2.88 1a6rA1 ILE 246 H -0.23 0.12 0.20 -0.55 8.25 7.78 1a6rA1 ILE 246 HA -0.26 0.26 0.83 -0.75 4.18 4.26 1a6rA1 ILE 246 HB -0.19 -0.05 0.12 -0.04 1.89 1.72 1a6rA1 ILE 246 HG12 -0.12 0.02 0.06 -0.04 1.49 1.41 1a6rA1 ILE 246 HG13 -0.10 -0.02 0.02 -0.04 1.21 1.07 1a6rA1 ILE 246 HG23 -0.18 -0.00 -0.05 -0.04 0.93 0.66 1a6rA1 ILE 246 HD13 -0.09 -0.00 -0.13 -0.04 0.88 0.63 1a6rA1 HIS 247 H -0.54 0.73 0.46 -0.55 8.41 8.52 1a6rA1 HIS 247 HA -0.28 0.16 0.79 -0.75 4.63 4.54 1a6rA1 HIS 247 HB2 -1.61 -0.04 -0.11 -0.04 3.26 1.46 1a6rA1 HIS 247 HB3 -0.34 0.00 0.04 -0.04 3.20 2.86 1a6rA1 HIS 247 HD2 -0.45 0.03 -0.24 -0.04 6.97 6.27 1a6rA1 HIS 247 HE1 -0.03 -0.03 -0.05 -0.04 7.75 7.60 1a6rA1 THR 248 H -0.07 0.28 0.20 -0.55 8.28 8.15 1a6rA1 THR 248 HA -0.13 0.32 1.08 -0.75 4.39 4.91 1a6rA1 THR 248 HB -0.02 -0.02 0.02 -0.04 4.32 4.26 1a6rA1 THR 248 HG23 0.03 -0.01 -0.21 -0.04 1.22 0.99 1a6rA1 ILE 249 H 0.12 0.63 0.33 -0.55 8.25 8.78 1a6rA1 ILE 249 HA 0.12 0.18 0.90 -0.75 4.18 4.63 1a6rA1 ILE 249 HB 0.41 -0.01 0.10 -0.04 1.89 2.34 1a6rA1 ILE 249 HG12 0.13 0.05 0.02 -0.04 1.49 1.64 1a6rA1 ILE 249 HG13 0.19 -0.02 -0.32 -0.04 1.21 1.02 1a6rA1 ILE 249 HG23 0.14 -0.01 -0.23 -0.04 0.93 0.79 1a6rA1 ILE 249 HD13 -0.28 0.00 -0.09 -0.04 0.88 0.46 1a6rA1 LYS 250 H 0.07 0.24 0.14 -0.55 8.42 8.32 1a6rA1 LYS 250 HA -0.04 0.38 1.12 -0.75 4.32 5.02 1a6rA1 LYS 250 HB2 0.02 -0.04 0.06 -0.04 1.87 1.87 1a6rA1 LYS 250 HB3 0.01 -0.03 0.17 -0.04 1.79 1.90 1a6rA1 LYS 250 HG2 -0.05 -0.03 -0.13 -0.04 1.46 1.21 1a6rA1 LYS 250 HG3 -0.03 0.10 -0.02 -0.04 1.46 1.47 1a6rA1 LYS 250 HD2 0.00 -0.01 -0.06 -0.04 1.69 1.58 1a6rA1 LYS 250 HD3 0.01 -0.02 -0.04 -0.04 1.68 1.60 1a6rA1 LYS 250 HE2 0.01 -0.01 0.00 -0.04 2.99 2.95 1a6rA1 LYS 250 HE3 0.00 -0.01 -0.04 -0.04 2.99 2.90 1a6rA1 SER 251 H -0.72 0.56 0.29 -0.55 8.46 8.04 1a6rA1 SER 251 HA -0.12 0.12 0.56 -0.75 4.49 4.29 1a6rA1 SER 251 HB2 0.09 0.03 -0.36 -0.04 3.95 3.68 1a6rA1 SER 251 HB3 -0.43 0.01 -0.13 -0.04 3.93 3.33 1a6rA1 THR 252 H -0.04 0.08 0.18 -0.55 8.28 7.96 1a6rA1 THR 252 HA -0.01 0.52 0.83 -0.75 4.39 4.97 1a6rA1 THR 252 HB 0.06 0.16 -0.14 -0.04 4.32 4.37 1a6rA1 THR 252 HG23 -0.01 0.00 -0.32 -0.04 1.22 0.85 1a6rA1 PRO 253 HA 0.28 0.19 0.55 -0.51 4.44 4.94 1a6rA1 PRO 253 HB2 0.22 0.13 0.12 -0.04 2.28 2.70 1a6rA1 PRO 253 HB3 0.06 -0.00 -0.05 -0.04 2.02 1.98 1a6rA1 PRO 253 HG2 0.21 0.13 -0.24 -0.04 2.03 2.09 1a6rA1 PRO 253 HG3 0.10 -0.07 -0.07 -0.04 2.03 1.95 1a6rA1 PRO 253 HD2 0.17 0.17 0.13 -0.04 3.68 4.11 1a6rA1 PRO 253 HD3 0.32 0.28 0.18 -0.04 3.65 4.39 1a6rA1 LEU 254 H 0.13 0.59 -0.00 -0.55 8.37 8.54 1a6rA1 LEU 254 HA 0.10 0.05 0.56 -0.75 4.35 4.30 1a6rA1 LEU 254 HB2 0.06 0.03 0.05 -0.04 1.64 1.74 1a6rA1 LEU 254 HB3 0.03 -0.01 -0.03 -0.04 1.64 1.60 1a6rA1 LEU 254 HG 0.07 -0.00 -0.26 -0.04 1.64 1.41 1a6rA1 LEU 254 HD13 -0.01 0.02 -0.16 -0.04 0.93 0.74 1a6rA1 LEU 254 HD23 0.00 0.00 -0.13 -0.04 0.89 0.72 1a6rA1 GLU 255 H 0.10 0.08 -0.18 -0.55 8.60 8.06 1a6rA1 GLU 255 HA 0.04 0.12 0.55 -0.75 4.29 4.24 1a6rA1 GLU 255 HB2 0.03 0.04 0.11 -0.04 2.09 2.24 1a6rA1 GLU 255 HB3 0.07 -0.19 0.18 -0.04 1.99 2.02 1a6rA1 GLU 255 HG2 0.05 -0.03 -0.18 -0.04 2.34 2.13 1a6rA1 GLU 255 HG3 -0.00 0.03 0.08 -0.04 2.34 2.41 1a6rA1 PHE 256 H 0.31 0.67 -0.09 -0.55 8.34 8.69 1a6rA1 PHE 256 HA 0.33 -0.03 0.39 -0.75 4.62 4.56 1a6rA1 PHE 256 HB2 0.33 0.02 0.09 -0.04 3.15 3.55 1a6rA1 PHE 256 HB3 0.19 0.39 0.23 -0.04 3.06 3.84 1a6rA1 PHE 256 HD2 0.17 0.03 -0.25 -0.04 7.28 7.19 1a6rA1 PHE 256 HE2 -0.10 0.00 -0.18 -0.04 7.38 7.06 1a6rA1 PHE 256 HZ -0.38 0.01 -0.14 -0.04 7.32 6.77 1a6rA1 ALA 257 H 0.23 0.51 -0.06 -0.55 8.40 8.54 1a6rA1 ALA 257 HA 0.12 -0.06 0.30 -0.75 4.34 3.94 1a6rA1 ALA 257 HB3 0.09 0.03 0.11 -0.04 1.41 1.60 1a6rA1 SER 258 H 0.02 0.23 -0.42 -0.55 8.46 7.75 1a6rA1 SER 258 HA -0.02 0.19 0.43 -0.75 4.49 4.33 1a6rA1 SER 258 HB2 -0.01 0.04 0.09 -0.04 3.95 4.03 1a6rA1 SER 258 HB3 -0.02 0.02 0.19 -0.04 3.93 4.08 1a6rA1 LYS 259 H -0.09 0.70 0.15 -0.55 8.42 8.62 1a6rA1 LYS 259 HA -0.23 0.05 0.38 -0.75 4.32 3.76 1a6rA1 LYS 259 HB2 -0.18 -0.04 0.14 -0.04 1.87 1.74 1a6rA1 LYS 259 HB3 -0.30 -0.01 0.08 -0.04 1.79 1.51 1a6rA1 LYS 259 HG2 -1.27 0.02 -0.21 -0.04 1.46 -0.04 1a6rA1 LYS 259 HG3 -0.39 -0.00 0.06 -0.04 1.46 1.08 1a6rA1 LYS 259 HD2 -0.14 -0.03 0.01 -0.04 1.69 1.49 1a6rA1 LYS 259 HD3 -0.17 -0.03 -0.04 -0.04 1.68 1.40 1a6rA1 LYS 259 HE2 -0.33 0.01 -0.03 -0.04 2.99 2.60 1a6rA1 LYS 259 HE3 -0.18 0.00 0.01 -0.04 2.99 2.78 1a6rA1 TYR 260 H -0.30 0.48 -0.01 -0.55 8.29 7.89 1a6rA1 TYR 260 HA -0.23 0.24 0.90 -0.75 4.56 4.72 1a6rA1 TYR 260 HB2 -1.68 0.01 0.07 -0.04 3.06 1.42 1a6rA1 TYR 260 HB3 -0.64 -0.04 -0.07 -0.04 2.98 2.19 1a6rA1 TYR 260 HD2 -0.13 0.00 -0.04 -0.04 7.15 6.95 1a6rA1 TYR 260 HE2 0.09 0.00 -0.08 -0.04 6.85 6.82 1a6rA1 ALA 261 H -0.29 0.42 -0.02 -0.55 8.40 7.96 1a6rA1 ALA 261 HA -0.02 0.04 0.37 -0.75 4.34 3.97 1a6rA1 ALA 261 HB3 0.05 0.02 0.06 -0.04 1.41 1.51 1a6rA1 LYS 262 H -0.09 0.08 -0.75 -0.55 8.42 7.10 1a6rA1 LYS 262 HA -0.05 0.28 0.23 -0.75 4.32 4.02 1a6rA1 LYS 262 HB2 0.00 0.10 0.04 -0.04 1.87 1.97 1a6rA1 LYS 262 HB3 -0.02 -0.09 0.15 -0.04 1.79 1.79 1a6rA1 LYS 262 HG2 -0.04 0.13 -0.44 -0.04 1.46 1.06 1a6rA1 LYS 262 HG3 -0.02 -0.07 -0.07 -0.04 1.46 1.26 1a6rA1 LYS 262 HD2 -0.06 -0.10 -0.01 -0.04 1.69 1.48 1a6rA1 LYS 262 HD3 -0.10 0.12 -0.18 -0.04 1.68 1.49 1a6rA1 LYS 262 HE2 -0.06 0.11 -0.01 -0.04 2.99 3.00 1a6rA1 LYS 262 HE3 -0.04 -0.09 0.01 -0.04 2.99 2.83 1a6rA1 LEU 263 H 0.01 0.50 -0.21 -0.55 8.37 8.13 1a6rA1 LEU 263 HA 0.06 0.10 0.67 -0.75 4.35 4.42 1a6rA1 LEU 263 HB2 0.11 0.03 -0.07 -0.04 1.64 1.67 1a6rA1 LEU 263 HB3 0.06 -0.00 -0.05 -0.04 1.64 1.61 1a6rA1 LEU 263 HG 0.05 -0.05 -0.46 -0.04 1.64 1.14 1a6rA1 LEU 263 HD13 0.17 -0.02 -0.13 -0.04 0.93 0.91 1a6rA1 LEU 263 HD23 0.09 -0.02 -0.12 -0.04 0.89 0.80 1a6rA1 ASP 264 H 0.04 0.25 0.09 -0.55 8.40 8.23 1a6rA1 ASP 264 HA 0.00 0.18 0.68 -0.75 4.63 4.73 1a6rA1 ASP 264 HB2 -0.00 0.12 0.01 -0.04 2.71 2.79 1a6rA1 ASP 264 HB3 0.01 -0.05 0.23 -0.04 2.70 2.85 1a6rA1 PRO 265 HA 0.03 0.05 0.30 -0.51 4.44 4.31 1a6rA1 PRO 265 HB2 -0.02 0.05 -0.03 -0.04 2.28 2.23 1a6rA1 PRO 265 HB3 -0.05 0.02 0.09 -0.04 2.02 2.04 1a6rA1 PRO 265 HG2 -0.03 0.09 -0.03 -0.04 2.03 2.02 1a6rA1 PRO 265 HG3 -0.02 0.02 -0.11 -0.04 2.03 1.88 1a6rA1 PRO 265 HD2 -0.01 0.10 0.08 -0.04 3.68 3.81 1a6rA1 PRO 265 HD3 -0.00 0.38 0.07 -0.04 3.65 4.06 1a6rA1 SER 266 H 0.00 0.02 -0.85 -0.55 8.46 7.08 1a6rA1 SER 266 HA -0.01 0.19 0.69 -0.75 4.49 4.61 1a6rA1 SER 266 HB2 -0.01 0.02 0.07 -0.04 3.95 3.99 1a6rA1 SER 266 HB3 -0.01 -0.03 -0.03 -0.04 3.93 3.81 1a6rA1 THR 267 H 0.01 0.47 0.08 -0.55 8.28 8.29 1a6rA1 THR 267 HA -0.04 0.30 1.36 -0.75 4.39 5.26 1a6rA1 THR 267 HB -0.02 -0.22 0.15 -0.04 4.32 4.19 1a6rA1 THR 267 HG23 -0.01 0.01 -0.06 -0.04 1.22 1.12 1a6rA1 PRO 268 HA -0.06 0.27 0.94 -0.51 4.44 5.07 1a6rA1 PRO 268 HB2 0.05 -0.03 -0.11 -0.04 2.28 2.15 1a6rA1 PRO 268 HB3 -0.01 0.01 -0.04 -0.04 2.02 1.93 1a6rA1 PRO 268 HG2 0.25 0.05 0.01 -0.04 2.03 2.31 1a6rA1 PRO 268 HG3 0.28 0.02 -0.03 -0.04 2.03 2.26 1a6rA1 PRO 268 HD2 0.06 0.04 0.07 -0.04 3.68 3.81 1a6rA1 PRO 268 HD3 0.06 0.11 0.09 -0.04 3.65 3.87 1a6rA1 VAL 269 H -0.12 0.75 0.41 -0.55 8.24 8.73 1a6rA1 VAL 269 HA -0.13 0.17 0.81 -0.75 4.13 4.23 1a6rA1 VAL 269 HB -0.50 0.02 -0.02 -0.04 2.12 1.58 1a6rA1 VAL 269 HG13 -0.88 0.03 -0.18 -0.04 0.97 -0.11 1a6rA1 VAL 269 HG23 -0.20 -0.02 -0.16 -0.04 0.95 0.53 1a6rA1 SER 270 H 0.11 0.25 0.19 -0.55 8.46 8.46 1a6rA1 SER 270 HA 0.10 0.23 1.08 -0.75 4.49 5.15 1a6rA1 SER 270 HB2 0.33 0.13 0.22 -0.04 3.95 4.59 1a6rA1 SER 270 HB3 0.47 0.02 0.01 -0.04 3.93 4.39 1a6rA1 LEU 271 H 0.14 0.61 0.39 -0.55 8.37 8.96 1a6rA1 LEU 271 HA 0.19 0.19 1.03 -0.75 4.35 5.00 1a6rA1 LEU 271 HB2 0.10 -0.11 0.06 -0.04 1.64 1.65 1a6rA1 LEU 271 HB3 0.10 0.07 0.05 -0.04 1.64 1.82 1a6rA1 LEU 271 HG 0.10 0.01 -0.13 -0.04 1.64 1.58 1a6rA1 LEU 271 HD13 0.08 -0.01 -0.13 -0.04 0.93 0.83 1a6rA1 LEU 271 HD23 0.23 0.01 -0.25 -0.04 0.89 0.84 1a6rA1 ILE 272 H 0.08 0.50 0.30 -0.55 8.25 8.58 1a6rA1 ILE 272 HA -0.01 0.36 1.28 -0.75 4.18 5.06 1a6rA1 ILE 272 HB -0.07 0.04 0.03 -0.04 1.89 1.85 1a6rA1 ILE 272 HG12 0.06 -0.03 -0.19 -0.04 1.49 1.28 1a6rA1 ILE 272 HG13 0.06 -0.14 -0.14 -0.04 1.21 0.95 1a6rA1 ILE 272 HG23 -0.62 -0.01 -0.19 -0.04 0.93 0.07 1a6rA1 ILE 272 HD13 -0.01 0.01 -0.12 -0.04 0.88 0.71 1a6rA1 ASN 273 H 0.04 0.60 0.16 -0.55 8.53 8.78 1a6rA1 ASN 273 HA 0.11 0.24 0.98 -0.75 4.76 5.34 1a6rA1 ASN 273 HB2 -0.09 -0.03 -0.02 -0.04 2.88 2.70 1a6rA1 ASN 273 HB3 -0.10 0.10 0.21 -0.04 2.79 2.96 1a6rA1 ASN 273 HD21 0.00 -0.16 0.08 -0.04 7.03 6.91 1a6rA1 ASN 273 HD22 -0.16 0.51 0.29 -0.04 7.74 8.35 1a6rA1 ASP 274 H 0.19 0.21 -0.15 -0.55 8.40 8.11 1a6rA1 ASP 274 HA 0.13 0.23 0.83 -0.75 4.63 5.07 1a6rA1 ASP 274 HB2 0.09 0.05 -0.06 -0.04 2.71 2.75 1a6rA1 ASP 274 HB3 0.14 0.03 0.10 -0.04 2.70 2.93 1a6rA1 PRO 275 HA -0.15 0.15 0.34 -0.51 4.44 4.27 1a6rA1 PRO 275 HB2 -0.00 -0.12 0.00 -0.04 2.28 2.12 1a6rA1 PRO 275 HB3 0.02 0.03 0.11 -0.04 2.02 2.14 1a6rA1 PRO 275 HG2 0.03 -0.03 0.04 -0.04 2.03 2.03 1a6rA1 PRO 275 HG3 0.13 0.04 0.00 -0.04 2.03 2.16 1a6rA1 PRO 275 HD2 0.07 0.08 0.03 -0.04 3.68 3.82 1a6rA1 PRO 275 HD3 0.10 0.46 -0.14 -0.04 3.65 4.03 1a6rA1 ARG 276 H -0.04 0.05 -0.54 -0.55 8.46 7.39 1a6rA1 ARG 276 HA -0.15 0.05 0.56 -0.75 4.34 4.05 1a6rA1 ARG 276 HB2 -0.31 0.02 -0.07 -0.04 1.90 1.50 1a6rA1 ARG 276 HB3 -0.32 0.02 0.08 -0.04 1.80 1.55 1a6rA1 ARG 276 HG2 -0.06 0.04 0.05 -0.04 1.67 1.65 1a6rA1 ARG 276 HG3 -0.03 -0.12 0.04 -0.04 1.67 1.52 1a6rA1 ARG 276 HD2 -0.07 0.02 -0.00 -0.04 3.22 3.13 1a6rA1 ARG 276 HD3 -0.01 -0.01 -0.02 -0.04 3.22 3.14 1a6rA1 HIS 277 H -0.10 0.45 -0.20 -0.55 8.41 8.02 1a6rA1 HIS 277 HA -0.08 0.20 0.90 -0.75 4.63 4.90 1a6rA1 HIS 277 HB2 -0.05 -0.02 -0.03 -0.04 3.26 3.13 1a6rA1 HIS 277 HB3 -0.05 0.09 0.01 -0.04 3.20 3.21 1a6rA1 HIS 277 HD2 -0.03 0.03 -0.00 -0.04 6.97 6.91 1a6rA1 HIS 277 HE1 -0.02 -0.04 -0.10 -0.04 7.75 7.54 1a6rA1 PRO 278 HA -0.22 -0.00 0.47 -0.51 4.44 4.18 1a6rA1 PRO 278 HB2 -0.01 0.14 0.01 -0.04 2.28 2.37 1a6rA1 PRO 278 HB3 -0.04 -0.01 0.10 -0.04 2.02 2.03 1a6rA1 PRO 278 HG2 0.01 0.02 0.06 -0.04 2.03 2.08 1a6rA1 PRO 278 HG3 0.00 0.05 0.07 -0.04 2.03 2.10 1a6rA1 PRO 278 HD2 0.12 0.08 0.21 -0.04 3.68 4.04 1a6rA1 PRO 278 HD3 -0.01 0.14 0.13 -0.04 3.65 3.87 1a6rA1 TYR 279 H -0.12 0.05 0.16 -0.55 8.29 7.82 1a6rA1 TYR 279 HA 0.02 0.12 0.47 -0.75 4.56 4.42 1a6rA1 TYR 279 HB2 0.01 -0.01 0.09 -0.04 3.06 3.11 1a6rA1 TYR 279 HB3 0.01 -0.06 0.05 -0.04 2.98 2.94 1a6rA1 TYR 279 HD2 0.01 0.02 -0.20 -0.04 7.15 6.94 1a6rA1 TYR 279 HE2 0.00 -0.04 -0.13 -0.04 6.85 6.65 1a6rA1 GLY 280 H 0.14 0.88 0.34 -0.55 8.43 9.24 1a6rA1 GLY 280 HA2 0.03 -0.02 0.36 -0.51 4.01 3.87 1a6rA1 GLY 280 HA3 0.05 0.08 0.58 -0.51 4.01 4.21 1a6rA1 LYS 281 H 0.04 0.13 -0.26 -0.55 8.42 7.77 1a6rA1 LYS 281 HA -0.03 0.18 0.74 -0.75 4.32 4.45 1a6rA1 LYS 281 HB2 0.01 0.26 -0.03 -0.04 1.87 2.06 1a6rA1 LYS 281 HB3 -0.03 0.01 -0.18 -0.04 1.79 1.56 1a6rA1 LYS 281 HG2 -0.01 -0.04 -0.02 -0.04 1.46 1.35 1a6rA1 LYS 281 HG3 -0.02 0.08 0.04 -0.04 1.46 1.51 1a6rA1 LYS 281 HD2 -0.00 -0.09 -0.59 -0.04 1.69 0.97 1a6rA1 LYS 281 HD3 0.00 -0.04 -0.20 -0.04 1.68 1.40 1a6rA1 LYS 281 HE2 -0.02 0.08 -0.04 -0.04 2.99 2.96 1a6rA1 LYS 281 HE3 -0.00 -0.06 -0.06 -0.04 2.99 2.82 1a6rA1 LEU 282 H -0.07 0.23 0.15 -0.55 8.37 8.13 1a6rA1 LEU 282 HA -0.09 0.26 0.87 -0.75 4.35 4.64 1a6rA1 LEU 282 HB2 -0.11 0.04 0.08 -0.04 1.64 1.61 1a6rA1 LEU 282 HB3 -0.08 -0.07 -0.01 -0.04 1.64 1.44 1a6rA1 LEU 282 HG -0.15 -0.04 -0.06 -0.04 1.64 1.35 1a6rA1 LEU 282 HD13 -0.60 -0.01 -0.16 -0.04 0.93 0.12 1a6rA1 LEU 282 HD23 -0.16 0.01 -0.00 -0.04 0.89 0.69 1a6rA1 ILE 283 H 0.02 0.68 0.38 -0.55 8.25 8.79 1a6rA1 ILE 283 HA -0.09 0.25 1.02 -0.75 4.18 4.60 1a6rA1 ILE 283 HB 0.09 -0.07 0.05 -0.04 1.89 1.92 1a6rA1 ILE 283 HG12 -0.18 -0.06 -0.09 -0.04 1.49 1.12 1a6rA1 ILE 283 HG13 -0.31 0.05 -0.01 -0.04 1.21 0.90 1a6rA1 ILE 283 HG23 0.01 -0.01 -0.28 -0.04 0.93 0.61 1a6rA1 ILE 283 HD13 -0.07 0.00 -0.43 -0.04 0.88 0.34 1a6rA1 LYS 284 H -0.08 0.82 0.31 -0.55 8.42 8.92 1a6rA1 LYS 284 HA -0.09 0.32 1.17 -0.75 4.32 4.96 1a6rA1 LYS 284 HB2 -0.06 -0.02 -0.13 -0.04 1.87 1.62 1a6rA1 LYS 284 HB3 -0.07 -0.03 -0.03 -0.04 1.79 1.62 1a6rA1 LYS 284 HG2 -0.08 -0.02 -0.42 -0.04 1.46 0.89 1a6rA1 LYS 284 HG3 -0.07 0.11 -0.06 -0.04 1.46 1.40 1a6rA1 LYS 284 HD2 -0.05 0.00 -0.10 -0.04 1.69 1.51 1a6rA1 LYS 284 HD3 -0.06 -0.03 -0.12 -0.04 1.68 1.43 1a6rA1 LYS 284 HE2 -0.06 -0.06 -0.18 -0.04 2.99 2.65 1a6rA1 LYS 284 HE3 -0.05 0.00 -0.09 -0.04 2.99 2.82 1a6rA1 ILE 285 H -0.12 0.60 0.21 -0.55 8.25 8.39 1a6rA1 ILE 285 HA -0.11 0.13 0.87 -0.75 4.18 4.32 1a6rA1 ILE 285 HB -0.09 -0.07 0.14 -0.04 1.89 1.83 1a6rA1 ILE 285 HG12 -0.04 -0.03 -0.19 -0.04 1.49 1.19 1a6rA1 ILE 285 HG13 0.07 0.06 -0.10 -0.04 1.21 1.19 1a6rA1 ILE 285 HG23 -0.10 0.05 -0.10 -0.04 0.93 0.74 1a6rA1 ILE 285 HD13 0.02 0.01 -0.36 -0.04 0.88 0.51 1a6rA1 ASP 286 H -0.17 0.67 0.19 -0.55 8.40 8.54 1a6rA1 ASP 286 HA -0.10 0.01 0.39 -0.75 4.63 4.18 1a6rA1 ASP 286 HB2 -0.17 0.09 0.04 -0.04 2.71 2.63 1a6rA1 ASP 286 HB3 -0.27 -0.16 0.15 -0.04 2.70 2.37 1a6rA1 ARG 287 H -0.06 0.12 0.13 -0.55 8.46 8.11 1a6rA1 ARG 287 HA 0.01 0.02 0.30 -0.75 4.34 3.92 1a6rA1 ARG 287 HB2 -0.08 0.06 -0.23 -0.04 1.90 1.61 1a6rA1 ARG 287 HB3 0.03 0.04 0.03 -0.04 1.80 1.86 1a6rA1 ARG 287 HG2 -0.04 0.03 0.01 -0.04 1.67 1.63 1a6rA1 ARG 287 HG3 -0.08 -0.08 -0.08 -0.04 1.67 1.39 1a6rA1 ARG 287 HD2 -0.08 -0.08 -0.09 -0.04 3.22 2.92 1a6rA1 ARG 287 HD3 -0.01 0.05 -0.07 -0.04 3.22 3.15 1a6rA1 LEU 288 H -0.04 0.29 -0.73 -0.55 8.37 7.34 1a6rA1 LEU 288 HA 0.03 0.07 0.48 -0.75 4.35 4.17 1a6rA1 LEU 288 HB2 -0.05 0.08 0.03 -0.04 1.64 1.66 1a6rA1 LEU 288 HB3 -0.06 -0.03 0.05 -0.04 1.64 1.55 1a6rA1 LEU 288 HG -0.09 -0.09 -0.27 -0.04 1.64 1.15 1a6rA1 LEU 288 HD13 -0.04 0.02 -0.03 -0.04 0.93 0.84 1a6rA1 LEU 288 HD23 -0.04 -0.01 -0.06 -0.04 0.89 0.73 1a6rA1 GLY 289 H -0.19 0.34 0.22 -0.55 8.43 8.25 1a6rA1 GLY 289 HA2 -0.20 -0.01 0.24 -0.51 4.01 3.53 1a6rA1 GLY 289 HA3 -0.30 0.08 0.29 -0.51 4.01 3.57 1a6rA1 ASN 290 H -0.33 0.01 0.05 -0.55 8.53 7.72 1a6rA1 ASN 290 HA -0.44 0.24 0.63 -0.75 4.76 4.43 1a6rA1 ASN 290 HB2 -0.03 0.07 0.04 -0.04 2.88 2.93 1a6rA1 ASN 290 HB3 -0.13 0.10 -0.05 -0.04 2.79 2.67 1a6rA1 ASN 290 HD21 0.18 0.30 0.10 -0.04 7.03 7.57 1a6rA1 ASN 290 HD22 0.22 0.03 -0.01 -0.04 7.74 7.94 1a6rA1 VAL 291 H -0.05 0.03 0.10 -0.55 8.24 7.77 1a6rA1 VAL 291 HA 0.10 0.14 0.63 -0.75 4.13 4.25 1a6rA1 VAL 291 HB 0.03 -0.09 0.13 -0.04 2.12 2.14 1a6rA1 VAL 291 HG13 0.02 0.06 -0.12 -0.04 0.97 0.89 1a6rA1 VAL 291 HG23 0.07 0.02 -0.13 -0.04 0.95 0.88 1a6rA1 LEU 292 H 0.20 0.19 0.13 -0.55 8.37 8.34 1a6rA1 LEU 292 HA 0.20 0.01 0.39 -0.75 4.35 4.20 1a6rA1 LEU 292 HB2 0.07 0.05 0.09 -0.04 1.64 1.81 1a6rA1 LEU 292 HB3 0.06 -0.01 0.12 -0.04 1.64 1.76 1a6rA1 LEU 292 HG -0.01 0.02 -0.22 -0.04 1.64 1.39 1a6rA1 LEU 292 HD13 -0.12 -0.01 0.02 -0.04 0.93 0.77 1a6rA1 LEU 292 HD23 -0.02 0.00 -0.03 -0.04 0.89 0.79 1a6rA1 GLY 293 H 0.08 0.11 0.16 -0.55 8.43 8.24 1a6rA1 GLY 293 HA2 0.02 -0.01 0.33 -0.51 4.01 3.84 1a6rA1 GLY 293 HA3 0.01 0.03 0.34 -0.51 4.01 3.88 1a6rA1 GLY 294 H 0.09 0.52 -0.28 -0.55 8.43 8.22 1a6rA1 GLY 294 HA2 0.00 0.09 0.49 -0.51 4.01 4.08 1a6rA1 GLY 294 HA3 0.02 -0.07 0.30 -0.51 4.01 3.76 1a6rA1 ASP 295 H -0.00 0.04 0.11 -0.55 8.40 8.00 1a6rA1 ASP 295 HA -0.00 0.06 0.40 -0.75 4.63 4.33 1a6rA1 ASP 295 HB2 -0.01 -0.06 0.05 -0.04 2.71 2.65 1a6rA1 ASP 295 HB3 -0.00 0.10 0.06 -0.04 2.70 2.81 1a6rA1 ALA 296 H -0.01 0.07 0.14 -0.55 8.40 8.06 1a6rA1 ALA 296 HA -0.02 0.17 0.46 -0.75 4.34 4.20 1a6rA1 ALA 296 HB3 -0.03 0.01 0.02 -0.04 1.41 1.37 1a6rA1 VAL 297 H -0.08 0.29 0.13 -0.55 8.24 8.02 1a6rA1 VAL 297 HA -0.18 -0.00 0.62 -0.75 4.13 3.81 1a6rA1 VAL 297 HB -0.15 0.05 0.21 -0.04 2.12 2.19 1a6rA1 VAL 297 HG13 -0.42 -0.01 -0.11 -0.04 0.97 0.39 1a6rA1 VAL 297 HG23 -0.10 0.01 -0.10 -0.04 0.95 0.72 1a6rA1 ILE 298 H -0.20 0.24 0.23 -0.55 8.25 7.96 1a6rA1 ILE 298 HA -0.14 0.29 0.98 -0.75 4.18 4.56 1a6rA1 ILE 298 HB 0.06 -0.04 0.05 -0.04 1.89 1.92 1a6rA1 ILE 298 HG12 -0.04 0.03 -0.44 -0.04 1.49 1.01 1a6rA1 ILE 298 HG13 0.02 0.02 -0.08 -0.04 1.21 1.13 1a6rA1 ILE 298 HG23 0.04 0.01 -0.17 -0.04 0.93 0.77 1a6rA1 ILE 298 HD13 -0.04 0.02 -0.13 -0.04 0.88 0.68 1a6rA1 TYR 299 H 0.05 0.71 0.39 -0.55 8.29 8.88 1a6rA1 TYR 299 HA 0.14 0.33 0.98 -0.75 4.56 5.25 1a6rA1 TYR 299 HB2 0.02 -0.03 0.02 -0.04 3.06 3.03 1a6rA1 TYR 299 HB3 0.07 -0.05 -0.08 -0.04 2.98 2.88 1a6rA1 TYR 299 HD2 0.05 0.04 -0.17 -0.04 7.15 7.03 1a6rA1 TYR 299 HE2 0.05 0.04 -0.09 -0.04 6.85 6.81 1a6rA1 LEU 300 H 0.30 0.48 0.36 -0.55 8.37 8.97 1a6rA1 LEU 300 HA -0.04 0.25 0.95 -0.75 4.35 4.76 1a6rA1 LEU 300 HB2 -0.26 0.05 -0.02 -0.04 1.64 1.36 1a6rA1 LEU 300 HB3 0.23 -0.07 0.12 -0.04 1.64 1.87 1a6rA1 LEU 300 HG 0.04 -0.03 -0.34 -0.04 1.64 1.26 1a6rA1 LEU 300 HD13 -0.15 0.07 -0.23 -0.04 0.93 0.57 1a6rA1 LEU 300 HD23 0.04 -0.01 -0.08 -0.04 0.89 0.79 1a6rA1 ASN 301 H 0.05 0.83 0.23 -0.55 8.53 9.10 1a6rA1 ASN 301 HA 0.13 0.10 0.66 -0.75 4.76 4.90 1a6rA1 ASN 301 HB2 0.08 0.05 0.06 -0.04 2.88 3.03 1a6rA1 ASN 301 HB3 0.13 -0.10 0.23 -0.04 2.79 3.01 1a6rA1 ASN 301 HD21 -0.06 0.25 -0.21 -0.04 7.03 6.97 1a6rA1 ASN 301 HD22 0.02 0.43 -0.63 -0.04 7.74 7.52 1a6rA1 VAL 302 H 0.10 0.82 0.47 -0.55 8.24 9.08 1a6rA1 VAL 302 HA -0.01 0.03 0.89 -0.75 4.13 4.29 1a6rA1 VAL 302 HB 0.02 0.06 -0.02 -0.04 2.12 2.13 1a6rA1 VAL 302 HG13 -0.05 0.03 -0.05 -0.04 0.97 0.86 1a6rA1 VAL 302 HG23 0.06 0.01 -0.29 -0.04 0.95 0.69 1a6rA1 ASP 303 H -0.39 0.11 0.16 -0.55 8.40 7.73 1a6rA1 ASP 303 HA -0.91 0.24 0.74 -0.75 4.63 3.94 1a6rA1 ASP 303 HB2 -0.43 -0.00 0.18 -0.04 2.71 2.41 1a6rA1 ASP 303 HB3 -1.03 0.10 0.12 -0.04 2.70 1.85 1a6rA1 ASN 304 H -0.21 0.22 0.19 -0.55 8.53 8.19 1a6rA1 ASN 304 HA -0.11 0.12 0.37 -0.75 4.76 4.40 1a6rA1 ASN 304 HB2 -0.07 -0.03 0.14 -0.04 2.88 2.88 1a6rA1 ASN 304 HB3 -0.04 0.02 -0.04 -0.04 2.79 2.70 1a6rA1 ASN 304 HD21 -0.15 0.43 0.18 -0.04 7.03 7.45 1a6rA1 ASN 304 HD22 -0.07 -0.09 0.08 -0.04 7.74 7.61 1a6rA1 GLU 305 H -0.07 0.08 -0.18 -0.55 8.60 7.88 1a6rA1 GLU 305 HA 0.03 0.12 0.47 -0.75 4.29 4.15 1a6rA1 GLU 305 HB2 -0.01 0.04 0.08 -0.04 2.09 2.16 1a6rA1 GLU 305 HB3 -0.03 -0.05 0.06 -0.04 1.99 1.92 1a6rA1 GLU 305 HG2 -0.00 0.02 -0.29 -0.04 2.34 2.02 1a6rA1 GLU 305 HG3 0.01 0.03 0.03 -0.04 2.34 2.37 1a6rA1 THR 306 H -0.06 0.14 -0.29 -0.55 8.28 7.52 1a6rA1 THR 306 HA 0.01 0.11 0.42 -0.75 4.39 4.18 1a6rA1 THR 306 HB -0.04 0.08 0.07 -0.04 4.32 4.38 1a6rA1 THR 306 HG23 0.01 0.01 -0.08 -0.04 1.22 1.13 1a6rA1 LEU 307 H -0.00 0.48 -0.11 -0.55 8.37 8.20 1a6rA1 LEU 307 HA 0.08 0.04 0.31 -0.75 4.35 4.03 1a6rA1 LEU 307 HB2 0.01 0.03 0.01 -0.04 1.64 1.64 1a6rA1 LEU 307 HB3 0.23 0.03 -0.15 -0.04 1.64 1.71 1a6rA1 LEU 307 HG 0.11 -0.02 -0.19 -0.04 1.64 1.50 1a6rA1 LEU 307 HD13 0.04 -0.01 -0.19 -0.04 0.93 0.73 1a6rA1 LEU 307 HD23 -0.11 0.02 -0.35 -0.04 0.89 0.41 1a6rA1 SER 308 H 0.15 0.57 -0.25 -0.55 8.46 8.38 1a6rA1 SER 308 HA 0.12 0.01 0.30 -0.75 4.49 4.16 1a6rA1 SER 308 HB2 0.12 0.09 0.12 -0.04 3.95 4.24 1a6rA1 SER 308 HB3 0.16 -0.04 0.04 -0.04 3.93 4.04 1a6rA1 LYS 309 H 0.05 0.36 -0.28 -0.55 8.42 8.00 1a6rA1 LYS 309 HA 0.03 0.02 0.40 -0.75 4.32 4.02 1a6rA1 LYS 309 HB2 0.03 0.09 0.17 -0.04 1.87 2.12 1a6rA1 LYS 309 HB3 0.02 -0.01 0.00 -0.04 1.79 1.76 1a6rA1 LYS 309 HG2 0.02 -0.00 0.05 -0.04 1.46 1.48 1a6rA1 LYS 309 HG3 0.03 0.05 0.09 -0.04 1.46 1.58 1a6rA1 LYS 309 HD2 0.01 -0.03 -0.03 -0.04 1.69 1.60 1a6rA1 LYS 309 HD3 0.01 -0.01 0.00 -0.04 1.68 1.64 1a6rA1 LYS 309 HE2 0.01 -0.05 -0.02 -0.04 2.99 2.88 1a6rA1 LYS 309 HE3 0.01 0.03 0.00 -0.04 2.99 2.99 1a6rA1 LEU 310 H 0.04 0.50 -0.20 -0.55 8.37 8.17 1a6rA1 LEU 310 HA 0.02 0.05 0.41 -0.75 4.35 4.08 1a6rA1 LEU 310 HB2 0.05 0.10 0.14 -0.04 1.64 1.88 1a6rA1 LEU 310 HB3 0.03 -0.05 -0.04 -0.04 1.64 1.55 1a6rA1 LEU 310 HG 0.03 0.10 0.02 -0.04 1.64 1.74 1a6rA1 LEU 310 HD13 0.05 -0.04 -0.15 -0.04 0.93 0.75 1a6rA1 LEU 310 HD23 0.03 -0.03 -0.08 -0.04 0.89 0.77 1a6rA1 VAL 311 H 0.01 0.53 -0.20 -0.55 8.24 8.02 1a6rA1 VAL 311 HA -0.04 0.03 0.30 -0.75 4.13 3.66 1a6rA1 VAL 311 HB -0.14 0.08 0.11 -0.04 2.12 2.12 1a6rA1 VAL 311 HG13 -0.28 -0.02 -0.14 -0.04 0.97 0.48 1a6rA1 VAL 311 HG23 -0.25 0.06 -0.04 -0.04 0.95 0.68 1a6rA1 VAL 312 H 0.02 0.52 -0.09 -0.55 8.24 8.13 1a6rA1 VAL 312 HA 0.02 -0.01 0.37 -0.75 4.13 3.75 1a6rA1 VAL 312 HB 0.01 0.10 0.13 -0.04 2.12 2.32 1a6rA1 VAL 312 HG13 -0.01 -0.01 -0.13 -0.04 0.97 0.78 1a6rA1 VAL 312 HG23 0.02 0.02 0.02 -0.04 0.95 0.97 1a6rA1 LYS 313 H 0.01 0.65 -0.15 -0.55 8.42 8.37 1a6rA1 LYS 313 HA 0.00 -0.02 0.35 -0.75 4.32 3.90 1a6rA1 LYS 313 HB2 0.01 0.04 0.12 -0.04 1.87 1.99 1a6rA1 LYS 313 HB3 0.01 0.10 0.16 -0.04 1.79 2.02 1a6rA1 LYS 313 HG2 0.01 -0.01 -0.13 -0.04 1.46 1.29 1a6rA1 LYS 313 HG3 0.01 -0.06 0.02 -0.04 1.46 1.39 1a6rA1 LYS 313 HD2 0.01 -0.05 -0.01 -0.04 1.69 1.60 1a6rA1 LYS 313 HD3 0.01 0.03 0.01 -0.04 1.68 1.69 1a6rA1 LYS 313 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 1a6rA1 LYS 313 HE3 0.01 -0.06 -0.01 -0.04 2.99 2.89 1a6rA1 ARG 314 H 0.00 0.59 -0.14 -0.55 8.46 8.36 1a6rA1 ARG 314 HA 0.00 -0.01 0.39 -0.75 4.34 3.97 1a6rA1 ARG 314 HB2 -0.00 0.10 0.15 -0.04 1.90 2.11 1a6rA1 ARG 314 HB3 0.00 0.17 -0.07 -0.04 1.80 1.87 1a6rA1 ARG 314 HG2 0.00 -0.03 0.04 -0.04 1.67 1.65 1a6rA1 ARG 314 HG3 0.00 -0.06 0.05 -0.04 1.67 1.63 1a6rA1 ARG 314 HD2 -0.00 -0.18 0.11 -0.04 3.22 3.11 1a6rA1 ARG 314 HD3 0.00 -0.02 0.01 -0.04 3.22 3.18 1a6rA1 LEU 315 H -0.00 0.47 -0.13 -0.55 8.37 8.17 1a6rA1 LEU 315 HA 0.00 0.10 0.25 -0.75 4.35 3.95 1a6rA1 LEU 315 HB2 0.00 0.07 0.06 -0.04 1.64 1.74 1a6rA1 LEU 315 HB3 -0.00 -0.05 -0.19 -0.04 1.64 1.36 1a6rA1 LEU 315 HG -0.01 0.17 0.02 -0.04 1.64 1.78 1a6rA1 LEU 315 HD13 0.02 -0.06 -0.24 -0.04 0.93 0.61 1a6rA1 LEU 315 HD23 -0.02 0.04 -0.25 -0.04 0.89 0.62 1a6rA1 GLN 316 H 0.00 0.57 -0.24 -0.55 8.47 8.26 1a6rA1 GLN 316 HA 0.00 0.00 0.41 -0.75 4.36 4.02 1a6rA1 GLN 316 HB2 -0.00 0.12 0.11 -0.04 2.15 2.34 1a6rA1 GLN 316 HB3 -0.00 -0.07 0.05 -0.04 2.02 1.96 1a6rA1 GLN 316 HG2 -0.01 -0.06 0.01 -0.04 2.40 2.30 1a6rA1 GLN 316 HG3 -0.01 0.05 -0.00 -0.04 2.39 2.39 1a6rA1 GLN 316 HE21 -0.02 -0.03 -0.07 -0.04 6.97 6.82 1a6rA1 GLN 316 HE22 -0.02 -0.04 -0.06 -0.04 7.69 7.54 1a6rA1 ASN 317 H 0.00 0.40 -0.45 -0.55 8.53 7.93 1a6rA1 ASN 317 HA 0.00 0.05 0.64 -0.75 4.76 4.70 1a6rA1 ASN 317 HB2 0.00 -0.02 0.08 -0.04 2.88 2.90 1a6rA1 ASN 317 HB3 0.00 0.09 0.17 -0.04 2.79 3.01 1a6rA1 ASN 317 HD21 0.00 -0.06 0.03 -0.04 7.03 6.96 1a6rA1 ASN 317 HD22 0.00 -0.02 0.02 -0.04 7.74 7.70 1a6rA1 ASN 318 H 0.01 0.39 -0.67 -0.55 8.53 7.70 1a6rA1 ASN 318 HA 0.01 0.04 0.30 -0.75 4.76 4.36 1a6rA1 ASN 318 HB2 0.01 0.01 -0.11 -0.04 2.88 2.74 1a6rA1 ASN 318 HB3 0.01 0.13 0.16 -0.04 2.79 3.05 1a6rA1 ASN 318 HD21 0.01 -0.10 0.11 -0.04 7.03 7.01 1a6rA1 ASN 318 HD22 0.01 0.07 0.08 -0.04 7.74 7.86 1a6rA1 LYS 319 H 0.01 0.46 -0.15 -0.55 8.42 8.18 1a6rA1 LYS 319 HA 0.02 0.10 0.91 -0.75 4.32 4.59 1a6rA1 LYS 319 HB2 0.01 -0.03 -0.00 -0.04 1.87 1.80 1a6rA1 LYS 319 HB3 0.02 0.01 0.04 -0.04 1.79 1.81 1a6rA1 LYS 319 HG2 0.01 -0.01 -0.04 -0.04 1.46 1.38 1a6rA1 LYS 319 HG3 0.01 0.18 -0.53 -0.04 1.46 1.08 1a6rA1 LYS 319 HD2 0.01 0.03 -0.03 -0.04 1.69 1.66 1a6rA1 LYS 319 HD3 0.01 -0.06 -0.02 -0.04 1.68 1.57 1a6rA1 LYS 319 HE2 0.01 -0.11 -0.01 -0.04 2.99 2.84 1a6rA1 LYS 319 HE3 0.02 0.03 -0.01 -0.04 2.99 2.99 1a6rA1 ALA 320 H 0.03 0.12 0.12 -0.55 8.40 8.12 1a6rA1 ALA 320 HA 0.01 0.17 0.68 -0.75 4.34 4.45 1a6rA1 ALA 320 HB3 0.03 -0.02 0.06 -0.04 1.41 1.45 1a6rA1 VAL 321 H 0.03 0.51 0.29 -0.55 8.24 8.52 1a6rA1 VAL 321 HA 0.06 0.21 1.02 -0.75 4.13 4.66 1a6rA1 VAL 321 HB -0.04 -0.12 0.15 -0.04 2.12 2.07 1a6rA1 VAL 321 HG13 0.04 0.07 0.01 -0.04 0.97 1.05 1a6rA1 VAL 321 HG23 -0.02 0.04 -0.16 -0.04 0.95 0.77 1a6rA1 PHE 322 H 0.20 0.21 0.19 -0.55 8.34 8.38 1a6rA1 PHE 322 HA 0.06 0.18 0.65 -0.75 4.62 4.75 1a6rA1 PHE 322 HB2 0.00 0.07 0.01 -0.04 3.15 3.19 1a6rA1 PHE 322 HB3 -0.10 -0.04 0.15 -0.04 3.06 3.03 1a6rA1 PHE 322 HD2 0.03 -0.02 -0.44 -0.04 7.28 6.82 1a6rA1 PHE 322 HE2 0.13 0.07 -0.08 -0.04 7.38 7.45 1a6rA1 PHE 322 HZ 0.25 -0.07 -0.10 -0.04 7.32 7.36 1a6rA1 PHE 323 H -0.46 0.59 0.42 -0.55 8.34 8.34 1a6rA1 PHE 323 HA 0.07 0.19 0.71 -0.75 4.62 4.83 1a6rA1 PHE 323 HB2 0.11 0.12 0.23 -0.04 3.15 3.57 1a6rA1 PHE 323 HB3 0.01 0.03 -0.18 -0.04 3.06 2.88 1a6rA1 PHE 323 HD2 -0.00 0.12 -0.15 -0.04 7.28 7.20 1a6rA1 PHE 323 HE2 0.01 -0.02 -0.37 -0.04 7.38 6.96 1a6rA1 PHE 323 HZ -0.04 -0.02 -0.25 -0.04 7.32 6.97 1a6rA1 GLY 324 H 0.16 0.52 0.37 -0.55 8.43 8.94 1a6rA1 GLY 324 HA2 -0.26 0.26 1.21 -0.51 4.01 4.72 1a6rA1 GLY 324 HA3 0.04 -0.01 0.38 -0.51 4.01 3.91 1a6rA1 SER 325 H 0.04 0.61 0.46 -0.55 8.46 9.03 1a6rA1 SER 325 HA 0.33 0.12 0.89 -0.75 4.49 5.08 1a6rA1 SER 325 HB2 0.41 0.24 0.11 -0.04 3.95 4.67 1a6rA1 SER 325 HB3 0.42 0.01 -0.24 -0.04 3.93 4.08 1a6rA1 HIS 326 H 0.45 0.79 0.24 -0.55 8.41 9.35 1a6rA1 HIS 326 HA 0.25 0.14 0.91 -0.75 4.63 5.17 1a6rA1 HIS 326 HB2 0.62 0.02 0.07 -0.04 3.26 3.93 1a6rA1 HIS 326 HB3 0.44 -0.02 0.27 -0.04 3.20 3.85 1a6rA1 HIS 326 HD2 0.13 0.11 -0.28 -0.04 6.97 6.88 1a6rA1 HIS 326 HE1 0.14 0.43 0.19 -0.04 7.75 8.46 1a6rA1 THR 327 H 0.30 0.20 0.00 -0.55 8.28 8.24 1a6rA1 THR 327 HA 0.19 0.05 0.47 -0.75 4.39 4.35 1a6rA1 THR 327 HB 0.16 0.00 -0.01 -0.04 4.32 4.44 1a6rA1 THR 327 HG23 0.11 0.01 -0.13 -0.04 1.22 1.17 1a6rA1 PRO 328 HA 0.13 0.03 0.30 -0.51 4.44 4.39 1a6rA1 PRO 328 HB2 0.05 0.02 0.19 -0.04 2.28 2.49 1a6rA1 PRO 328 HB3 0.12 -0.00 0.04 -0.04 2.02 2.14 1a6rA1 PRO 328 HG2 -0.07 0.01 0.01 -0.04 2.03 1.94 1a6rA1 PRO 328 HG3 -0.04 0.03 0.04 -0.04 2.03 2.02 1a6rA1 PRO 328 HD2 -0.01 0.12 0.22 -0.04 3.68 3.96 1a6rA1 PRO 328 HD3 0.03 0.14 0.06 -0.04 3.65 3.85 1a6rA1 LYS 329 H -0.12 0.51 0.16 -0.55 8.42 8.42 1a6rA1 LYS 329 HA -0.49 -0.01 0.48 -0.75 4.32 3.55 1a6rA1 LYS 329 HB2 -0.35 0.36 0.24 -0.04 1.87 2.09 1a6rA1 LYS 329 HB3 -0.73 -0.06 -0.05 -0.04 1.79 0.91 1a6rA1 LYS 329 HG2 -0.76 -0.01 -0.01 -0.04 1.46 0.63 1a6rA1 LYS 329 HG3 -0.89 0.04 0.04 -0.04 1.46 0.61 1a6rA1 LYS 329 HD2 -0.49 -0.01 -0.00 -0.04 1.69 1.15 1a6rA1 LYS 329 HD3 -0.78 -0.11 0.07 -0.04 1.68 0.82 1a6rA1 LYS 329 HE2 -0.29 -0.01 -0.01 -0.04 2.99 2.63 1a6rA1 LYS 329 HE3 -0.11 0.13 0.01 -0.04 2.99 2.98 1a6rA1 PHE 330 H -0.88 0.13 0.18 -0.55 8.34 7.22 1a6rA1 PHE 330 HA -0.26 0.01 0.27 -0.75 4.62 3.88 1a6rA1 PHE 330 HB2 0.22 0.10 -0.22 -0.04 3.15 3.20 1a6rA1 PHE 330 HB3 0.42 0.01 -0.20 -0.04 3.06 3.25 1a6rA1 PHE 330 HD2 -0.33 -0.01 -0.06 -0.04 7.28 6.84 1a6rA1 PHE 330 HE2 -0.11 0.01 0.01 -0.04 7.38 7.25 1a6rA1 PHE 330 HZ -0.07 0.01 0.01 -0.04 7.32 7.24 1a6rA1 MET 331 H 0.04 0.33 -0.27 -0.55 8.47 8.02 1a6rA1 MET 331 HA 0.32 0.25 0.93 -0.75 4.52 5.27 1a6rA1 MET 331 HB2 0.19 0.06 -0.28 -0.04 2.15 2.08 1a6rA1 MET 331 HB3 0.17 0.06 -0.11 -0.04 2.03 2.11 1a6rA1 MET 331 HG2 0.39 -0.11 -0.54 -0.04 2.63 2.33 1a6rA1 MET 331 HG3 0.36 0.05 -0.28 -0.04 2.56 2.64 1a6rA1 MET 331 HE3 -0.12 0.01 -0.18 -0.04 2.10 1.76 1a6rA1 ASP 332 H 0.34 0.92 0.24 -0.55 8.40 9.35 1a6rA1 ASP 332 HA 0.40 0.17 0.90 -0.75 4.63 5.34 1a6rA1 ASP 332 HB2 0.19 0.09 0.05 -0.04 2.71 3.00 1a6rA1 ASP 332 HB3 0.08 -0.16 0.26 -0.04 2.70 2.84 1a6rA1 LYS 333 H 0.22 0.29 0.03 -0.55 8.42 8.41 1a6rA1 LYS 333 HA 0.37 0.10 0.39 -0.75 4.32 4.42 1a6rA1 LYS 333 HB2 0.13 0.02 0.08 -0.04 1.87 2.07 1a6rA1 LYS 333 HB3 0.29 0.03 0.05 -0.04 1.79 2.11 1a6rA1 LYS 333 HG2 0.53 -0.00 -0.08 -0.04 1.46 1.86 1a6rA1 LYS 333 HG3 0.22 0.05 -0.00 -0.04 1.46 1.68 1a6rA1 LYS 333 HD2 -0.05 0.02 0.01 -0.04 1.69 1.63 1a6rA1 LYS 333 HD3 -0.15 0.01 -0.01 -0.04 1.68 1.49 1a6rA1 LYS 333 HE2 0.19 -0.04 -0.04 -0.04 2.99 3.06 1a6rA1 LYS 333 HE3 -0.03 0.04 0.01 -0.04 2.99 2.97 1a6rA1 LYS 334 H 0.10 0.05 -0.11 -0.55 8.42 7.90 1a6rA1 LYS 334 HA 0.03 0.16 0.41 -0.75 4.32 4.16 1a6rA1 LYS 334 HB2 0.04 -0.00 0.10 -0.04 1.87 1.97 1a6rA1 LYS 334 HB3 0.04 -0.09 0.06 -0.04 1.79 1.75 1a6rA1 LYS 334 HG2 -0.00 0.03 -0.23 -0.04 1.46 1.22 1a6rA1 LYS 334 HG3 0.01 0.07 0.02 -0.04 1.46 1.52 1a6rA1 LYS 334 HD2 0.02 -0.01 0.01 -0.04 1.69 1.67 1a6rA1 LYS 334 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.61 1a6rA1 LYS 334 HE2 -0.00 -0.00 -0.01 -0.04 2.99 2.94 1a6rA1 LYS 334 HE3 -0.01 0.01 -0.04 -0.04 2.99 2.91 1a6rA1 THR 335 H 0.00 -0.05 -0.23 -0.55 8.28 7.46 1a6rA1 THR 335 HA -0.06 0.28 0.71 -0.75 4.39 4.57 1a6rA1 THR 335 HB -0.07 0.06 -0.03 -0.04 4.32 4.24 1a6rA1 THR 335 HG23 -0.05 -0.00 -0.07 -0.04 1.22 1.06 1a6rA1 GLY 336 H -0.10 0.36 -0.08 -0.55 8.43 8.06 1a6rA1 GLY 336 HA2 -1.02 -0.02 0.26 -0.51 4.01 2.72 1a6rA1 GLY 336 HA3 -0.61 0.17 0.63 -0.51 4.01 3.69 1a6rA1 VAL 337 H -0.01 0.09 0.07 -0.55 8.24 7.84 1a6rA1 VAL 337 HA 0.03 0.30 0.93 -0.75 4.13 4.62 1a6rA1 VAL 337 HB -0.05 -0.11 0.06 -0.04 2.12 1.98 1a6rA1 VAL 337 HG13 -0.02 0.00 -0.20 -0.04 0.97 0.71 1a6rA1 VAL 337 HG23 -0.05 0.03 -0.22 -0.04 0.95 0.66 1a6rA1 MET 338 H 0.04 0.80 0.37 -0.55 8.47 9.12 1a6rA1 MET 338 HA 0.02 0.32 0.97 -0.75 4.52 5.07 1a6rA1 MET 338 HB2 -0.24 -0.04 0.23 -0.04 2.15 2.07 1a6rA1 MET 338 HB3 -1.29 0.01 0.02 -0.04 2.03 0.74 1a6rA1 MET 338 HG2 -0.07 0.02 -0.17 -0.04 2.63 2.38 1a6rA1 MET 338 HG3 0.19 -0.04 -0.50 -0.04 2.56 2.17 1a6rA1 MET 338 HE3 0.00 -0.01 -0.20 -0.04 2.10 1.85 1a6rA1 ASP 339 H 0.33 0.63 0.12 -0.55 8.40 8.93 1a6rA1 ASP 339 HA 0.23 -0.05 0.79 -0.75 4.63 4.84 1a6rA1 ASP 339 HB2 0.06 0.13 -0.18 -0.04 2.71 2.68 1a6rA1 ASP 339 HB3 0.04 0.02 -0.02 -0.04 2.70 2.69 1a6rA1 ILE 340 H 0.21 0.12 0.12 -0.55 8.25 8.15 1a6rA1 ILE 340 HA -0.57 0.12 0.37 -0.75 4.18 3.35 1a6rA1 ILE 340 HB -0.02 -0.07 0.07 -0.04 1.89 1.83 1a6rA1 ILE 340 HG12 -0.07 0.10 -0.02 -0.04 1.49 1.46 1a6rA1 ILE 340 HG13 0.20 -0.10 0.01 -0.04 1.21 1.27 1a6rA1 ILE 340 HG23 -0.33 0.03 -0.10 -0.04 0.93 0.49 1a6rA1 ILE 340 HD13 0.10 0.00 -0.15 -0.04 0.88 0.79 1a6rA1 GLU 341 H 0.06 -0.01 -0.31 -0.55 8.60 7.79 1a6rA1 GLU 341 HA 0.09 0.31 0.91 -0.75 4.29 4.85 1a6rA1 GLU 341 HB2 0.03 -0.03 0.02 -0.04 2.09 2.06 1a6rA1 GLU 341 HB3 0.04 0.04 0.13 -0.04 1.99 2.16 1a6rA1 GLU 341 HG2 0.01 0.11 -0.11 -0.04 2.34 2.31 1a6rA1 GLU 341 HG3 -0.00 -0.13 -0.14 -0.04 2.34 2.03 1a6rA1 LEU 342 H 0.18 0.43 -0.25 -0.55 8.37 8.18 1a6rA1 LEU 342 HA -0.19 0.03 0.35 -0.75 4.35 3.79 1a6rA1 LEU 342 HB2 -0.24 -0.03 0.05 -0.04 1.64 1.38 1a6rA1 LEU 342 HB3 -1.43 0.06 -0.05 -0.04 1.64 0.17 1a6rA1 LEU 342 HG -0.77 -0.06 0.04 -0.04 1.64 0.81 1a6rA1 LEU 342 HD13 -0.22 -0.01 -0.07 -0.04 0.93 0.60 1a6rA1 LEU 342 HD23 -0.62 0.00 -0.07 -0.04 0.89 0.16 1a6rA1 TRP 343 H 0.63 0.15 -0.29 -0.55 7.97 7.91 1a6rA1 TRP 343 HA 0.02 0.24 0.92 -0.75 4.62 5.04 1a6rA1 TRP 343 HB2 0.43 -0.01 -0.01 -0.04 3.23 3.60 1a6rA1 TRP 343 HB3 -0.08 0.04 -0.21 -0.04 3.23 2.93 1a6rA1 TRP 343 HD1 -0.00 0.08 -0.11 -0.04 7.22 7.15 1a6rA1 TRP 343 HE1 0.05 0.06 -0.03 -0.04 10.20 10.24 1a6rA1 TRP 343 HE3 0.39 0.03 -0.05 -0.04 7.59 7.92 1a6rA1 TRP 343 HZ2 0.07 -0.02 -0.17 -0.04 7.44 7.28 1a6rA1 TRP 343 HZ3 0.33 0.23 -0.09 -0.04 7.13 7.57 1a6rA1 TRP 343 HH2 0.13 -0.03 -0.68 -0.04 7.19 6.57 1a6rA1 ASN 344 H 0.03 0.76 0.17 -0.55 8.53 8.94 1a6rA1 ASN 344 HA 0.09 0.11 0.43 -0.75 4.76 4.64 1a6rA1 ASN 344 HB2 -0.01 0.07 0.13 -0.04 2.88 3.03 1a6rA1 ASN 344 HB3 -0.02 0.03 0.23 -0.04 2.79 2.99 1a6rA1 ASN 344 HD21 0.00 -0.00 0.01 -0.04 7.03 7.01 1a6rA1 ASN 344 HD22 -0.01 0.04 0.04 -0.04 7.74 7.76 1a6rA1 TYR 345 H 0.31 0.54 0.04 -0.55 8.29 8.63 1a6rA1 TYR 345 HA 0.11 0.04 0.44 -0.75 4.56 4.40 1a6rA1 TYR 345 HB2 0.25 0.07 0.15 -0.04 3.06 3.49 1a6rA1 TYR 345 HB3 0.36 0.14 0.05 -0.04 2.98 3.49 1a6rA1 TYR 345 HD2 0.05 0.06 -0.03 -0.04 7.15 7.19 1a6rA1 TYR 345 HE2 -0.22 -0.02 -0.08 -0.04 6.85 6.49 1a6rA1 PRO 346 HA 0.13 0.06 0.34 -0.51 4.44 4.47 1a6rA1 PRO 346 HB2 0.07 0.01 0.00 -0.04 2.28 2.33 1a6rA1 PRO 346 HB3 0.07 0.03 0.04 -0.04 2.02 2.12 1a6rA1 PRO 346 HG2 0.09 0.03 0.06 -0.04 2.03 2.17 1a6rA1 PRO 346 HG3 0.13 0.08 0.05 -0.04 2.03 2.24 1a6rA1 PRO 346 HD2 0.14 0.03 0.08 -0.04 3.68 3.89 1a6rA1 PRO 346 HD3 0.27 0.13 0.23 -0.04 3.65 4.23 1a6rA1 ALA 347 H 0.06 0.27 -0.45 -0.55 8.40 7.73 1a6rA1 ALA 347 HA 0.03 0.04 0.35 -0.75 4.34 4.01 1a6rA1 ALA 347 HB3 0.01 0.04 0.08 -0.04 1.41 1.49 1a6rA1 ILE 348 H 0.08 0.42 -0.37 -0.55 8.25 7.83 1a6rA1 ILE 348 HA 0.03 0.18 0.89 -0.75 4.18 4.52 1a6rA1 ILE 348 HB 0.02 -0.02 0.15 -0.04 1.89 2.00 1a6rA1 ILE 348 HG12 0.05 0.00 0.09 -0.04 1.49 1.59 1a6rA1 ILE 348 HG13 0.19 0.02 -0.11 -0.04 1.21 1.27 1a6rA1 ILE 348 HG23 -0.03 -0.00 -0.06 -0.04 0.93 0.79 1a6rA1 ILE 348 HD13 0.04 -0.02 -0.01 -0.04 0.88 0.86 1a6rA1 GLY 349 H 0.08 0.52 -0.33 -0.55 8.43 8.15 1a6rA1 GLY 349 HA2 0.06 0.03 0.29 -0.51 4.01 3.88 1a6rA1 GLY 349 HA3 0.05 0.01 0.41 -0.51 4.01 3.97 1a6rA1 TYR 350 H 0.24 0.43 -0.22 -0.55 8.29 8.19 1a6rA1 TYR 350 HA 0.04 0.17 0.88 -0.75 4.56 4.89 1a6rA1 TYR 350 HB2 0.11 0.08 -0.12 -0.04 3.06 3.09 1a6rA1 TYR 350 HB3 0.26 -0.04 0.07 -0.04 2.98 3.23 1a6rA1 TYR 350 HD2 0.02 -0.02 -0.11 -0.04 7.15 7.00 1a6rA1 TYR 350 HE2 -0.11 -0.02 -0.07 -0.04 6.85 6.61 1a6rA1 ASN 351 H -0.19 0.29 0.08 -0.55 8.53 8.17 1a6rA1 ASN 351 HA 0.00 0.14 0.79 -0.75 4.76 4.94 1a6rA1 ASN 351 HB2 -0.05 0.03 -0.03 -0.04 2.88 2.78 1a6rA1 ASN 351 HB3 -0.02 -0.02 -0.05 -0.04 2.79 2.66 1a6rA1 ASN 351 HD21 0.04 0.01 -0.17 -0.04 7.03 6.86 1a6rA1 ASN 351 HD22 -0.00 0.07 -0.21 -0.04 7.74 7.56 1a6rA1 LEU 352 H -0.03 0.17 0.01 -0.55 8.37 7.97 1a6rA1 LEU 352 HA -0.13 0.23 0.97 -0.75 4.35 4.67 1a6rA1 LEU 352 HB2 0.04 -0.01 0.15 -0.04 1.64 1.78 1a6rA1 LEU 352 HB3 0.01 0.02 0.03 -0.04 1.64 1.67 1a6rA1 LEU 352 HG -0.06 -0.06 -0.34 -0.04 1.64 1.14 1a6rA1 LEU 352 HD13 0.22 0.00 -0.05 -0.04 0.93 1.06 1a6rA1 LEU 352 HD23 -0.29 0.07 -0.13 -0.04 0.89 0.51 1a6rA1 PRO 353 HA -0.02 0.12 0.53 -0.51 4.44 4.56 1a6rA1 PRO 353 HB2 -0.04 0.01 -0.02 -0.04 2.28 2.19 1a6rA1 PRO 353 HB3 -0.03 0.01 0.03 -0.04 2.02 1.99 1a6rA1 PRO 353 HG2 -0.06 0.01 0.04 -0.04 2.03 1.98 1a6rA1 PRO 353 HG3 -0.06 0.06 0.01 -0.04 2.03 2.00 1a6rA1 PRO 353 HD2 -0.10 0.22 0.15 -0.04 3.68 3.92 1a6rA1 PRO 353 HD3 -0.07 0.08 -0.21 -0.04 3.65 3.41 1a6rA1 GLN 354 H -0.04 0.07 -0.19 -0.55 8.47 7.76 1a6rA1 GLN 354 HA -0.05 -0.05 0.33 -0.75 4.36 3.84 1a6rA1 GLN 354 HB2 -0.05 0.00 0.06 -0.04 2.15 2.12 1a6rA1 GLN 354 HB3 -0.00 0.03 -0.01 -0.04 2.02 2.00 1a6rA1 GLN 354 HG2 -0.01 0.02 -0.19 -0.04 2.40 2.18 1a6rA1 GLN 354 HG3 -0.10 -0.04 -0.01 -0.04 2.39 2.20 1a6rA1 GLN 354 HE21 -0.30 0.07 -0.04 -0.04 6.97 6.65 1a6rA1 GLN 354 HE22 -0.40 -0.05 -0.06 -0.04 7.69 7.14 1a6rA1 GLN 355 H -0.02 0.03 0.19 -0.55 8.47 8.13 1a6rA1 GLN 355 HA -0.02 0.23 0.68 -0.75 4.36 4.50 1a6rA1 GLN 355 HB2 -0.01 -0.07 0.11 -0.04 2.15 2.13 1a6rA1 GLN 355 HB3 -0.01 -0.09 0.15 -0.04 2.02 2.03 1a6rA1 GLN 355 HG2 -0.02 0.09 0.10 -0.04 2.40 2.53 1a6rA1 GLN 355 HG3 -0.01 -0.01 0.06 -0.04 2.39 2.39 1a6rA1 GLN 355 HE21 -0.01 -0.06 -0.06 -0.04 6.97 6.81 1a6rA1 GLN 355 HE22 -0.02 0.53 -0.23 -0.04 7.69 7.93 1a6rA1 LYS 356 H -0.04 0.18 0.16 -0.55 8.42 8.17 1a6rA1 LYS 356 HA -0.05 0.14 0.34 -0.75 4.32 3.99 1a6rA1 LYS 356 HB2 -0.11 0.05 0.21 -0.04 1.87 1.99 1a6rA1 LYS 356 HB3 -0.03 -0.09 0.19 -0.04 1.79 1.82 1a6rA1 LYS 356 HG2 0.03 -0.08 -0.09 -0.04 1.46 1.29 1a6rA1 LYS 356 HG3 -0.13 0.12 0.10 -0.04 1.46 1.51 1a6rA1 LYS 356 HD2 -0.21 0.09 0.22 -0.04 1.69 1.75 1a6rA1 LYS 356 HD3 -0.07 -0.13 0.09 -0.04 1.68 1.52 1a6rA1 LYS 356 HE2 -0.05 0.01 0.11 -0.04 2.99 3.02 1a6rA1 LYS 356 HE3 -0.57 0.01 -0.03 -0.04 2.99 2.36 1a6rA1 ALA 357 H 0.00 0.12 -0.07 -0.55 8.40 7.91 1a6rA1 ALA 357 HA 0.02 0.04 0.30 -0.75 4.34 3.94 1a6rA1 ALA 357 HB3 -0.02 0.02 -0.13 -0.04 1.41 1.24 1a6rA1 SER 358 H 0.03 0.09 -0.35 -0.55 8.46 7.68 1a6rA1 SER 358 HA 0.16 0.08 0.50 -0.75 4.49 4.48 1a6rA1 SER 358 HB2 0.01 0.07 0.06 -0.04 3.95 4.05 1a6rA1 SER 358 HB3 -0.01 0.03 -0.00 -0.04 3.93 3.91 1a6rA1 ARG 359 H 0.05 0.51 -0.14 -0.55 8.46 8.33 1a6rA1 ARG 359 HA 0.12 0.03 0.36 -0.75 4.34 4.09 1a6rA1 ARG 359 HB2 0.05 0.14 0.06 -0.04 1.90 2.11 1a6rA1 ARG 359 HB3 0.12 -0.04 -0.14 -0.04 1.80 1.69 1a6rA1 ARG 359 HG2 0.07 -0.07 -0.14 -0.04 1.67 1.49 1a6rA1 ARG 359 HG3 0.02 0.14 -0.44 -0.04 1.67 1.35 1a6rA1 ARG 359 HD2 0.15 -0.02 -0.14 -0.04 3.22 3.17 1a6rA1 ARG 359 HD3 0.09 0.05 -0.13 -0.04 3.22 3.19 1a6rA1 ILE 360 H 0.08 0.46 -0.19 -0.55 8.25 8.05 1a6rA1 ILE 360 HA 0.00 0.33 0.59 -0.75 4.18 4.34 1a6rA1 ILE 360 HB 0.03 0.08 0.17 -0.04 1.89 2.12 1a6rA1 ILE 360 HG12 0.07 0.06 -0.04 -0.04 1.49 1.54 1a6rA1 ILE 360 HG13 0.14 0.16 0.04 -0.04 1.21 1.50 1a6rA1 ILE 360 HG23 -0.05 -0.01 -0.08 -0.04 0.93 0.75 1a6rA1 ILE 360 HD13 0.15 -0.04 -0.02 -0.04 0.88 0.93 1a6rA1 ARG 361 H 0.06 0.48 0.01 -0.55 8.46 8.46 1a6rA1 ARG 361 HA -0.04 0.00 0.40 -0.75 4.34 3.95 1a6rA1 ARG 361 HB2 0.19 0.03 0.16 -0.04 1.90 2.24 1a6rA1 ARG 361 HB3 -0.16 -0.03 -0.12 -0.04 1.80 1.45 1a6rA1 ARG 361 HG2 -0.04 -0.04 0.07 -0.04 1.67 1.63 1a6rA1 ARG 361 HG3 0.02 0.16 0.07 -0.04 1.67 1.88 1a6rA1 ARG 361 HD2 0.11 -0.04 -0.02 -0.04 3.22 3.23 1a6rA1 ARG 361 HD3 -0.03 -0.00 -0.00 -0.04 3.22 3.14 1a6rA1 TYR 362 H 0.25 0.60 -0.23 -0.55 8.29 8.36 1a6rA1 TYR 362 HA 0.06 0.17 0.87 -0.75 4.56 4.90 1a6rA1 TYR 362 HB2 0.04 0.13 0.12 -0.04 3.06 3.31 1a6rA1 TYR 362 HB3 0.05 -0.04 0.18 -0.04 2.98 3.13 1a6rA1 TYR 362 HD2 0.02 0.07 0.05 -0.04 7.15 7.25 1a6rA1 TYR 362 HE2 0.01 -0.03 -0.01 -0.04 6.85 6.77 1a6rA1 HIS 363 H 0.07 0.37 -0.50 -0.55 8.41 7.80 1a6rA1 HIS 363 HA 0.01 0.04 0.24 -0.75 4.63 4.17 1a6rA1 HIS 363 HB2 0.01 -0.05 -0.45 -0.04 3.26 2.72 1a6rA1 HIS 363 HB3 0.05 0.12 0.13 -0.04 3.20 3.45 1a6rA1 HIS 363 HD2 -0.01 -0.02 -0.02 -0.04 6.97 6.88 1a6rA1 HIS 363 HE1 0.01 -0.03 -0.01 -0.04 7.75 7.68 1a6rA1 GLU 364 H 0.15 0.48 -0.16 -0.55 8.60 8.52 1a6rA1 GLU 364 HA 0.18 0.16 0.75 -0.75 4.29 4.63 1a6rA1 GLU 364 HB2 0.14 0.02 -0.04 -0.04 2.09 2.17 1a6rA1 GLU 364 HB3 0.15 0.01 0.10 -0.04 1.99 2.22 1a6rA1 GLU 364 HG2 0.14 -0.07 -0.06 -0.04 2.34 2.32 1a6rA1 GLU 364 HG3 0.23 -0.01 -0.24 -0.04 2.34 2.27 1a6rA1 SER 365 H 0.08 0.38 -0.02 -0.55 8.46 8.35 1a6rA1 SER 365 HA 0.00 0.17 0.79 -0.75 4.49 4.70 1a6rA1 SER 365 HB2 0.36 -0.00 -0.40 -0.04 3.95 3.86 1a6rA1 SER 365 HB3 0.25 -0.06 -0.21 -0.04 3.93 3.87 1a6rA1 LEU 366 H -0.52 0.36 0.13 -0.55 8.37 7.80 1a6rA1 LEU 366 HA -0.96 0.04 0.41 -0.75 4.35 3.08 1a6rA1 LEU 366 HB2 -0.32 0.11 0.07 -0.04 1.64 1.46 1a6rA1 LEU 366 HB3 -0.28 0.08 -0.27 -0.04 1.64 1.13 1a6rA1 LEU 366 HG -0.29 0.01 -0.63 -0.04 1.64 0.68 1a6rA1 LEU 366 HD13 -0.12 0.01 -0.10 -0.04 0.93 0.67 1a6rA1 LEU 366 HD23 -0.28 -0.04 -0.26 -0.04 0.89 0.28 1a6rA1 MET 367 H -0.53 0.18 -0.01 -0.55 8.47 7.57 1a6rA1 MET 367 HA 0.16 0.00 0.16 -0.75 4.52 4.09 1a6rA1 MET 367 HB2 0.06 -0.05 -0.10 -0.04 2.15 2.01 1a6rA1 MET 367 HB3 -0.09 0.13 -0.07 -0.04 2.03 1.96 1a6rA1 MET 367 HG2 0.04 0.03 -0.51 -0.04 2.63 2.15 1a6rA1 MET 367 HG3 0.09 -0.09 0.03 -0.04 2.56 2.55 1a6rA1 MET 367 HE3 0.06 -0.01 -0.15 -0.04 2.10 1.96 1a6rA1 THR 368 H 0.15 0.48 0.45 -0.55 8.28 8.81 1a6rA1 THR 368 HA 0.05 0.35 0.83 -0.75 4.39 4.87 1a6rA1 THR 368 HB 0.12 -0.06 0.21 -0.04 4.32 4.55 1a6rA1 THR 368 HG23 0.01 0.05 -0.17 -0.04 1.22 1.08 1a6rA1 HIS 369 H 0.13 0.30 0.41 -0.55 8.41 8.70 1a6rA1 HIS 369 HA 0.04 -0.11 0.78 -0.75 4.63 4.59 1a6rA1 HIS 369 HB2 0.11 0.14 -0.32 -0.04 3.26 3.15 1a6rA1 HIS 369 HB3 0.02 -0.02 -0.00 -0.04 3.20 3.15 1a6rA1 HIS 369 HD2 -0.34 -0.02 -0.21 -0.04 6.97 6.36 1a6rA1 HIS 369 HE1 -0.10 0.00 0.04 -0.04 7.75 7.65 1a6rA1 ALA 370 H -0.55 0.14 0.11 -0.55 8.40 7.55 1a6rA1 ALA 370 HA -0.61 0.35 1.10 -0.75 4.34 4.43 1a6rA1 ALA 370 HB3 -0.46 -0.01 -0.10 -0.04 1.41 0.80 1a6rA1 MET 371 H -1.08 0.63 0.34 -0.55 8.47 7.82 1a6rA1 MET 371 HA -0.46 0.14 0.73 -0.75 4.52 4.18 1a6rA1 MET 371 HB2 -0.76 -0.02 -0.11 -0.04 2.15 1.22 1a6rA1 MET 371 HB3 -0.26 0.14 0.07 -0.04 2.03 1.94 1a6rA1 MET 371 HG2 -0.53 -0.03 0.05 -0.04 2.63 2.08 1a6rA1 MET 371 HG3 -0.72 -0.12 -0.63 -0.04 2.56 1.05 1a6rA1 MET 371 HE3 -0.05 -0.01 -0.25 -0.04 2.10 1.75 1a6rA1 LEU 372 H -0.08 0.58 0.28 -0.55 8.37 8.61 1a6rA1 LEU 372 HA 0.11 0.28 1.12 -0.75 4.35 5.10 1a6rA1 LEU 372 HB2 -0.01 -0.04 -0.08 -0.04 1.64 1.47 1a6rA1 LEU 372 HB3 0.01 -0.02 0.10 -0.04 1.64 1.69 1a6rA1 LEU 372 HG 0.05 0.08 -0.32 -0.04 1.64 1.41 1a6rA1 LEU 372 HD13 0.10 0.05 -0.32 -0.04 0.93 0.72 1a6rA1 LEU 372 HD23 0.03 -0.01 -0.26 -0.04 0.89 0.61 1a6rA1 ILE 373 H 0.14 0.84 0.36 -0.55 8.25 9.04 1a6rA1 ILE 373 HA -0.04 0.20 0.82 -0.75 4.18 4.40 1a6rA1 ILE 373 HB -0.13 0.01 0.27 -0.04 1.89 2.00 1a6rA1 ILE 373 HG12 -0.55 -0.02 -0.08 -0.04 1.49 0.80 1a6rA1 ILE 373 HG13 -0.62 -0.04 -0.08 -0.04 1.21 0.43 1a6rA1 ILE 373 HG23 -0.11 -0.00 -0.02 -0.04 0.93 0.76 1a6rA1 ILE 373 HD13 -1.00 -0.01 -0.07 -0.04 0.88 -0.23 1a6rA1 THR 374 H -0.07 0.61 0.40 -0.55 8.28 8.67 1a6rA1 THR 374 HA -0.02 0.16 0.94 -0.75 4.39 4.71 1a6rA1 THR 374 HB -0.02 0.05 0.17 -0.04 4.32 4.47 1a6rA1 THR 374 HG23 0.00 0.01 -0.16 -0.04 1.22 1.03 1a6rA1 GLY 375 H -0.11 0.24 0.25 -0.55 8.43 8.26 1a6rA1 GLY 375 HA2 -0.05 0.25 0.59 -0.51 4.01 4.29 1a6rA1 GLY 375 HA3 -0.18 0.05 0.48 -0.51 4.01 3.86 1a6rA1 CYS 376 H 0.02 0.75 0.35 -0.55 8.50 9.07 1a6rA1 CYS 376 HA 0.01 0.08 0.63 -0.75 4.58 4.54 1a6rA1 CYS 376 HB2 -0.46 0.06 0.24 -0.04 2.97 2.77 1a6rA1 CYS 376 HB3 0.03 0.05 -0.10 -0.04 2.97 2.91 1a6rA1 HIS 377 H 0.01 0.46 0.31 -0.55 8.41 8.64 1a6rA1 HIS 377 HA 0.02 0.02 1.00 -0.75 4.63 4.92 1a6rA1 HIS 377 HB2 -0.01 0.16 0.06 -0.04 3.26 3.43 1a6rA1 HIS 377 HB3 -0.07 -0.13 0.25 -0.04 3.20 3.21 1a6rA1 HIS 377 HD2 -0.07 -0.08 -0.14 -0.04 6.97 6.63 1a6rA1 HIS 377 HE1 -0.05 0.04 -0.07 -0.04 7.75 7.62 1a6rA1 VAL 378 H -0.27 0.22 0.02 -0.55 8.24 7.67 1a6rA1 VAL 378 HA -0.11 0.10 0.46 -0.75 4.13 3.83 1a6rA1 VAL 378 HB -0.13 0.01 -0.01 -0.04 2.12 1.95 1a6rA1 VAL 378 HG13 -0.07 0.02 -0.57 -0.04 0.97 0.31 1a6rA1 VAL 378 HG23 -0.07 0.01 -0.20 -0.04 0.95 0.65 1a6rA1 ASP 379 H -0.06 0.81 0.23 -0.55 8.40 8.83 1a6rA1 ASP 379 HA -0.05 0.04 0.48 -0.75 4.63 4.35 1a6rA1 ASP 379 HB2 0.00 0.11 0.16 -0.04 2.71 2.94 1a6rA1 ASP 379 HB3 -0.02 -0.12 0.23 -0.04 2.70 2.75 1a6rA1 GLU 380 H -0.05 0.16 0.23 -0.55 8.60 8.39 1a6rA1 GLU 380 HA -0.05 0.13 0.27 -0.75 4.29 3.89 1a6rA1 GLU 380 HB2 -0.02 -0.07 0.14 -0.04 2.09 2.09 1a6rA1 GLU 380 HB3 -0.02 0.06 0.05 -0.04 1.99 2.03 1a6rA1 GLU 380 HG2 -0.05 0.06 0.08 -0.04 2.34 2.39 1a6rA1 GLU 380 HG3 -0.06 0.00 0.16 -0.04 2.34 2.40 1a6rA1 THR 381 H -0.01 -0.03 -0.23 -0.55 8.28 7.45 1a6rA1 THR 381 HA -0.01 0.18 0.50 -0.75 4.39 4.30 1a6rA1 THR 381 HB -0.01 -0.08 0.07 -0.04 4.32 4.26 1a6rA1 THR 381 HG23 -0.00 0.02 -0.11 -0.04 1.22 1.09 1a6rA1 SER 382 H -0.01 -0.02 -0.02 -0.55 8.46 7.86 1a6rA1 SER 382 HA -0.01 0.15 0.58 -0.75 4.49 4.47 1a6rA1 SER 382 HB2 -0.00 0.04 0.07 -0.04 3.95 4.02 1a6rA1 SER 382 HB3 -0.00 -0.02 0.09 -0.04 3.93 3.95 1a6rA1 LYS 383 H -0.02 0.48 -0.23 -0.55 8.42 8.09 1a6rA1 LYS 383 HA -0.04 0.07 0.08 -0.75 4.32 3.67 1a6rA1 LYS 383 HB2 -0.02 0.06 -0.36 -0.04 1.87 1.51 1a6rA1 LYS 383 HB3 -0.01 0.01 0.19 -0.04 1.79 1.94 1a6rA1 LYS 383 HG2 -0.02 -0.06 0.04 -0.04 1.46 1.38 1a6rA1 LYS 383 HG3 -0.03 0.03 -0.03 -0.04 1.46 1.39 1a6rA1 LYS 383 HD2 -0.01 0.04 -0.03 -0.04 1.69 1.65 1a6rA1 LYS 383 HD3 -0.01 -0.04 0.00 -0.04 1.68 1.59 1a6rA1 LYS 383 HE2 -0.02 0.02 -0.00 -0.04 2.99 2.95 1a6rA1 LYS 383 HE3 -0.01 -0.03 -0.00 -0.04 2.99 2.90 1a6rA1 LEU 384 H -0.02 0.01 -0.16 -0.55 8.37 7.65 1a6rA1 LEU 384 HA -0.01 0.26 0.82 -0.75 4.35 4.66 1a6rA1 LEU 384 HB2 -0.00 -0.11 -0.05 -0.04 1.64 1.44 1a6rA1 LEU 384 HB3 0.01 0.05 0.05 -0.04 1.64 1.70 1a6rA1 LEU 384 HG -0.00 0.22 -0.36 -0.04 1.64 1.45 1a6rA1 LEU 384 HD13 0.01 -0.03 -0.03 -0.04 0.93 0.84 1a6rA1 LEU 384 HD23 0.01 0.05 -0.07 -0.04 0.89 0.84 1a6rA1 PRO 385 HA -0.12 0.29 0.74 -0.51 4.44 4.83 1a6rA1 PRO 385 HB2 -0.47 0.01 -0.07 -0.04 2.28 1.71 1a6rA1 PRO 385 HB3 -0.17 0.04 0.01 -0.04 2.02 1.86 1a6rA1 PRO 385 HG2 0.03 -0.02 0.10 -0.04 2.03 2.10 1a6rA1 PRO 385 HG3 0.06 0.09 0.03 -0.04 2.03 2.17 1a6rA1 PRO 385 HD2 0.01 0.10 0.22 -0.04 3.68 3.97 1a6rA1 PRO 385 HD3 -0.02 0.20 0.11 -0.04 3.65 3.90 1a6rA1 LEU 386 H -0.08 0.52 0.49 -0.55 8.37 8.76 1a6rA1 LEU 386 HA -0.02 0.11 0.93 -0.75 4.35 4.62 1a6rA1 LEU 386 HB2 0.01 0.04 0.17 -0.04 1.64 1.82 1a6rA1 LEU 386 HB3 -0.00 -0.03 0.11 -0.04 1.64 1.68 1a6rA1 LEU 386 HG 0.02 0.03 0.09 -0.04 1.64 1.73 1a6rA1 LEU 386 HD13 0.07 -0.01 0.02 -0.04 0.93 0.97 1a6rA1 LEU 386 HD23 0.00 0.01 -0.05 -0.04 0.89 0.81 1a6rA1 ARG 387 H -0.13 0.14 0.37 -0.55 8.46 8.30 1a6rA1 ARG 387 HA -0.03 0.22 0.86 -0.75 4.34 4.63 1a6rA1 ARG 387 HB2 0.15 0.07 0.03 -0.04 1.90 2.12 1a6rA1 ARG 387 HB3 0.02 0.01 -0.08 -0.04 1.80 1.71 1a6rA1 ARG 387 HG2 -0.04 -0.15 0.00 -0.04 1.67 1.45 1a6rA1 ARG 387 HG3 0.11 -0.06 -0.04 -0.04 1.67 1.64 1a6rA1 ARG 387 HD2 -0.18 0.18 0.00 -0.04 3.22 3.17 1a6rA1 ARG 387 HD3 -0.15 -0.01 0.01 -0.04 3.22 3.04 1a6rA1 TYR 388 H 0.17 0.56 0.36 -0.55 8.29 8.82 1a6rA1 TYR 388 HA -0.06 0.18 1.09 -0.75 4.56 5.02 1a6rA1 TYR 388 HB2 -0.17 -0.08 0.05 -0.04 3.06 2.83 1a6rA1 TYR 388 HB3 -0.25 0.11 0.06 -0.04 2.98 2.86 1a6rA1 TYR 388 HD2 -0.16 0.12 -0.13 -0.04 7.15 6.95 1a6rA1 TYR 388 HE2 -0.16 -0.02 -0.13 -0.04 6.85 6.50 1a6rA1 ARG 389 H -0.35 0.71 0.14 -0.55 8.46 8.40 1a6rA1 ARG 389 HA -0.39 0.24 0.83 -0.75 4.34 4.28 1a6rA1 ARG 389 HB2 -2.09 -0.02 -0.09 -0.04 1.90 -0.34 1a6rA1 ARG 389 HB3 -0.52 -0.12 0.08 -0.04 1.80 1.19 1a6rA1 ARG 389 HG2 -0.21 -0.02 -0.19 -0.04 1.67 1.22 1a6rA1 ARG 389 HG3 -0.32 0.08 -0.01 -0.04 1.67 1.38 1a6rA1 ARG 389 HD2 -0.06 0.05 -0.08 -0.04 3.22 3.09 1a6rA1 ARG 389 HD3 -0.37 -0.02 -0.11 -0.04 3.22 2.68 1a6rA1 VAL 390 H 0.02 0.85 0.29 -0.55 8.24 8.85 1a6rA1 VAL 390 HA 0.04 0.28 1.11 -0.75 4.13 4.79 1a6rA1 VAL 390 HB 0.16 -0.07 -0.08 -0.04 2.12 2.09 1a6rA1 VAL 390 HG13 0.15 -0.02 -0.34 -0.04 0.97 0.72 1a6rA1 VAL 390 HG23 0.06 0.01 -0.35 -0.04 0.95 0.62 1a6rA1 GLU 391 H 0.03 0.88 0.39 -0.55 8.60 9.35 1a6rA1 GLU 391 HA 0.03 0.17 0.92 -0.75 4.29 4.65 1a6rA1 GLU 391 HB2 0.01 0.01 0.09 -0.04 2.09 2.16 1a6rA1 GLU 391 HB3 -0.00 -0.08 0.20 -0.04 1.99 2.08 1a6rA1 GLU 391 HG2 -0.01 0.12 -0.15 -0.04 2.34 2.27 1a6rA1 GLU 391 HG3 0.02 0.04 0.09 -0.04 2.34 2.45 1a6rA1 ASN 392 H -0.01 0.49 0.25 -0.55 8.53 8.72 1a6rA1 ASN 392 HA -0.36 0.08 0.77 -0.75 4.76 4.49 1a6rA1 ASN 392 HB2 -0.46 0.05 -0.03 -0.04 2.88 2.40 1a6rA1 ASN 392 HB3 -0.24 0.05 0.03 -0.04 2.79 2.59 1a6rA1 ASN 392 HD21 -2.76 -0.02 -0.09 -0.04 7.03 4.11 1a6rA1 ASN 392 HD22 -1.78 0.06 -0.13 -0.04 7.74 5.84 1a6rA1 SER 393 H -0.54 0.13 0.08 -0.55 8.46 7.58 1a6rA1 SER 393 HA -0.04 0.33 0.86 -0.75 4.49 4.89 1a6rA1 SER 393 HB2 -0.34 -0.09 0.04 -0.04 3.95 3.52 1a6rA1 SER 393 HB3 -0.03 0.07 -0.12 -0.04 3.93 3.82 1a6rA1 TRP 394 H 0.08 0.24 -0.15 -0.55 7.97 7.60 1a6rA1 TRP 394 HA -0.08 0.10 1.00 -0.75 4.62 4.89 1a6rA1 TRP 394 HB2 0.04 0.06 0.06 -0.04 3.23 3.35 1a6rA1 TRP 394 HB3 -0.00 0.02 0.20 -0.04 3.23 3.40 1a6rA1 TRP 394 HD1 -0.10 0.15 -0.19 -0.04 7.22 7.04 1a6rA1 TRP 394 HE1 -0.07 0.04 -0.01 -0.04 10.20 10.12 1a6rA1 TRP 394 HE3 0.07 0.02 -0.05 -0.04 7.59 7.59 1a6rA1 TRP 394 HZ2 -0.71 0.01 -0.05 -0.04 7.44 6.64 1a6rA1 TRP 394 HZ3 -0.04 -0.02 -0.09 -0.04 7.13 6.94 1a6rA1 TRP 394 HH2 -0.26 -0.02 -0.08 -0.04 7.19 6.79 1a6rA1 GLY 395 H 0.11 0.53 -0.05 -0.55 8.43 8.47 1a6rA1 GLY 395 HA2 0.07 0.07 0.13 -0.51 4.01 3.78 1a6rA1 GLY 395 HA3 0.09 0.13 0.58 -0.51 4.01 4.29 1a6rA1 LYS 396 H 0.06 0.17 0.05 -0.55 8.42 8.15 1a6rA1 LYS 396 HA 0.08 0.19 0.14 -0.75 4.32 3.98 1a6rA1 LYS 396 HB2 0.05 0.11 0.06 -0.04 1.87 2.05 1a6rA1 LYS 396 HB3 0.05 -0.02 0.09 -0.04 1.79 1.87 1a6rA1 LYS 396 HG2 0.04 0.03 -0.22 -0.04 1.46 1.27 1a6rA1 LYS 396 HG3 0.04 0.03 0.01 -0.04 1.46 1.49 1a6rA1 LYS 396 HD2 0.04 -0.07 0.04 -0.04 1.69 1.67 1a6rA1 LYS 396 HD3 0.04 0.00 -0.12 -0.04 1.68 1.56 1a6rA1 LYS 396 HE2 0.03 0.02 -0.03 -0.04 2.99 2.97 1a6rA1 LYS 396 HE3 0.03 0.01 0.00 -0.04 2.99 2.99 1a6rA1 ASP 397 H 0.07 0.06 -0.49 -0.55 8.40 7.49 1a6rA1 ASP 397 HA 0.04 0.21 0.82 -0.75 4.63 4.95 1a6rA1 ASP 397 HB2 0.04 -0.00 -0.06 -0.04 2.71 2.65 1a6rA1 ASP 397 HB3 0.03 0.03 0.10 -0.04 2.70 2.82 1a6rA1 SER 398 H 0.15 0.30 -0.25 -0.55 8.46 8.11 1a6rA1 SER 398 HA 0.16 0.11 0.72 -0.75 4.49 4.73 1a6rA1 SER 398 HB2 0.33 0.14 -0.01 -0.04 3.95 4.37 1a6rA1 SER 398 HB3 0.45 -0.03 -0.11 -0.04 3.93 4.20 1a6rA1 GLY 399 H 0.07 0.35 0.13 -0.55 8.43 8.43 1a6rA1 GLY 399 HA2 -0.31 0.00 -0.10 -0.51 4.01 3.10 1a6rA1 GLY 399 HA3 -0.60 0.03 0.16 -0.51 4.01 3.09 1a6rA1 LYS 400 H -0.17 0.61 0.13 -0.55 8.42 8.44 1a6rA1 LYS 400 HA -0.03 0.14 0.84 -0.75 4.32 4.52 1a6rA1 LYS 400 HB2 -0.05 0.08 0.04 -0.04 1.87 1.90 1a6rA1 LYS 400 HB3 -0.03 0.02 0.18 -0.04 1.79 1.92 1a6rA1 LYS 400 HG2 0.00 -0.01 -0.12 -0.04 1.46 1.29 1a6rA1 LYS 400 HG3 -0.01 -0.01 0.01 -0.04 1.46 1.40 1a6rA1 LYS 400 HD2 -0.02 -0.00 -0.02 -0.04 1.69 1.61 1a6rA1 LYS 400 HD3 0.00 -0.01 -0.03 -0.04 1.68 1.60 1a6rA1 LYS 400 HE2 0.01 0.00 -0.03 -0.04 2.99 2.93 1a6rA1 LYS 400 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.91 1a6rA1 ASP 401 H 0.01 0.27 -0.04 -0.55 8.40 8.09 1a6rA1 ASP 401 HA 0.04 0.33 0.43 -0.75 4.63 4.68 1a6rA1 ASP 401 HB2 0.03 0.18 0.12 -0.04 2.71 3.01 1a6rA1 ASP 401 HB3 0.04 -0.06 0.27 -0.04 2.70 2.91 1a6rA1 GLY 402 H 0.07 0.54 -0.35 -0.55 8.43 8.14 1a6rA1 GLY 402 HA2 0.17 0.03 0.24 -0.51 4.01 3.94 1a6rA1 GLY 402 HA3 0.10 -0.02 0.43 -0.51 4.01 4.01 1a6rA1 LEU 403 H 0.06 0.35 -0.75 -0.55 8.37 7.48 1a6rA1 LEU 403 HA 0.17 0.14 0.94 -0.75 4.35 4.83 1a6rA1 LEU 403 HB2 0.05 0.25 0.09 -0.04 1.64 1.98 1a6rA1 LEU 403 HB3 0.06 -0.01 -0.03 -0.04 1.64 1.62 1a6rA1 LEU 403 HG 0.03 -0.04 -0.05 -0.04 1.64 1.54 1a6rA1 LEU 403 HD13 0.05 0.01 -0.09 -0.04 0.93 0.87 1a6rA1 LEU 403 HD23 0.04 0.00 0.00 -0.04 0.89 0.89 1a6rA1 TYR 404 H 0.23 0.71 0.42 -0.55 8.29 9.09 1a6rA1 TYR 404 HA 0.04 0.28 1.01 -0.75 4.56 5.13 1a6rA1 TYR 404 HB2 0.00 -0.06 -0.02 -0.04 3.06 2.94 1a6rA1 TYR 404 HB3 0.02 -0.00 -0.06 -0.04 2.98 2.89 1a6rA1 TYR 404 HD2 0.02 0.02 -0.42 -0.04 7.15 6.72 1a6rA1 TYR 404 HE2 0.15 -0.03 -0.38 -0.04 6.85 6.55 1a6rA1 VAL 405 H 0.10 0.66 0.38 -0.55 8.24 8.84 1a6rA1 VAL 405 HA 0.18 0.33 1.02 -0.75 4.13 4.91 1a6rA1 VAL 405 HB 0.26 0.05 -0.04 -0.04 2.12 2.35 1a6rA1 VAL 405 HG13 0.04 -0.02 0.01 -0.04 0.97 0.95 1a6rA1 VAL 405 HG23 0.22 0.02 -0.02 -0.04 0.95 1.13 1a6rA1 MET 406 H 0.15 0.63 0.33 -0.55 8.47 9.04 1a6rA1 MET 406 HA 0.03 0.22 1.11 -0.75 4.52 5.13 1a6rA1 MET 406 HB2 0.06 -0.00 -0.12 -0.04 2.15 2.04 1a6rA1 MET 406 HB3 0.12 -0.02 0.08 -0.04 2.03 2.17 1a6rA1 MET 406 HG2 0.28 0.12 -0.27 -0.04 2.63 2.73 1a6rA1 MET 406 HG3 0.03 -0.02 -0.05 -0.04 2.56 2.48 1a6rA1 MET 406 HE3 -0.52 0.00 -0.15 -0.04 2.10 1.39 1a6rA1 THR 407 H 0.14 0.49 0.37 -0.55 8.28 8.72 1a6rA1 THR 407 HA 0.12 0.25 0.66 -0.75 4.39 4.67 1a6rA1 THR 407 HB 0.11 0.01 0.27 -0.04 4.32 4.68 1a6rA1 THR 407 HG23 0.08 0.08 0.16 -0.04 1.22 1.50 1a6rA1 GLN 408 H 0.11 0.64 0.31 -0.55 8.47 8.99 1a6rA1 GLN 408 HA 0.44 0.08 0.36 -0.75 4.36 4.50 1a6rA1 GLN 408 HB2 0.07 0.14 -0.02 -0.04 2.15 2.30 1a6rA1 GLN 408 HB3 0.10 -0.06 0.22 -0.04 2.02 2.24 1a6rA1 GLN 408 HG2 0.10 0.09 0.02 -0.04 2.40 2.57 1a6rA1 GLN 408 HG3 0.15 -0.09 -0.24 -0.04 2.39 2.18 1a6rA1 GLN 408 HE21 0.35 0.01 -0.03 -0.04 6.97 7.26 1a6rA1 GLN 408 HE22 0.19 -0.04 -0.07 -0.04 7.69 7.73 1a6rA1 LYS 409 H 0.15 0.12 -0.08 -0.55 8.42 8.05 1a6rA1 LYS 409 HA 0.10 0.11 0.33 -0.75 4.32 4.10 1a6rA1 LYS 409 HB2 0.08 0.05 0.11 -0.04 1.87 2.07 1a6rA1 LYS 409 HB3 0.11 -0.07 0.06 -0.04 1.79 1.85 1a6rA1 LYS 409 HG2 0.04 0.03 -0.01 -0.04 1.46 1.49 1a6rA1 LYS 409 HG3 0.06 -0.00 -0.10 -0.04 1.46 1.38 1a6rA1 LYS 409 HD2 0.04 -0.03 0.08 -0.04 1.69 1.74 1a6rA1 LYS 409 HD3 0.04 0.02 0.02 -0.04 1.68 1.72 1a6rA1 LYS 409 HE2 0.01 0.01 -0.01 -0.04 2.99 2.97 1a6rA1 LYS 409 HE3 0.00 0.00 0.00 -0.04 2.99 2.96 1a6rA1 TYR 410 H 0.31 0.07 -0.32 -0.55 8.29 7.80 1a6rA1 TYR 410 HA 0.21 0.04 0.43 -0.75 4.56 4.49 1a6rA1 TYR 410 HB2 0.17 -0.15 0.04 -0.04 3.06 3.09 1a6rA1 TYR 410 HB3 0.20 0.17 0.04 -0.04 2.98 3.35 1a6rA1 TYR 410 HD2 0.22 -0.08 -0.36 -0.04 7.15 6.89 1a6rA1 TYR 410 HE2 0.23 0.12 -0.17 -0.04 6.85 6.99 1a6rA1 PHE 411 H 0.42 0.48 -0.25 -0.55 8.34 8.44 1a6rA1 PHE 411 HA 0.07 0.00 0.25 -0.75 4.62 4.19 1a6rA1 PHE 411 HB2 -0.05 0.00 -0.00 -0.04 3.15 3.06 1a6rA1 PHE 411 HB3 0.09 0.17 0.14 -0.04 3.06 3.42 1a6rA1 PHE 411 HD2 -0.16 -0.01 -0.08 -0.04 7.28 6.99 1a6rA1 PHE 411 HE2 -0.14 -0.02 -0.18 -0.04 7.38 7.00 1a6rA1 PHE 411 HZ -0.12 -0.01 -0.23 -0.04 7.32 6.91 1a6rA1 GLU 412 H 0.09 0.42 -0.19 -0.55 8.60 8.36 1a6rA1 GLU 412 HA -0.32 0.02 0.35 -0.75 4.29 3.59 1a6rA1 GLU 412 HB2 -0.00 0.08 0.15 -0.04 2.09 2.28 1a6rA1 GLU 412 HB3 -0.06 -0.07 0.03 -0.04 1.99 1.85 1a6rA1 GLU 412 HG2 -0.00 -0.09 -0.00 -0.04 2.34 2.20 1a6rA1 GLU 412 HG3 0.13 0.17 0.03 -0.04 2.34 2.62 1a6rA1 GLU 413 H -0.10 0.36 -0.12 -0.55 8.60 8.20 1a6rA1 GLU 413 HA -0.29 0.16 0.87 -0.75 4.29 4.28 1a6rA1 GLU 413 HB2 -0.02 -0.02 0.05 -0.04 2.09 2.06 1a6rA1 GLU 413 HB3 -0.31 -0.03 0.03 -0.04 1.99 1.64 1a6rA1 GLU 413 HG2 -0.04 0.07 0.05 -0.04 2.34 2.38 1a6rA1 GLU 413 HG3 -0.01 -0.06 0.00 -0.04 2.34 2.23 1a6rA1 TYR 414 H -0.25 0.68 0.09 -0.55 8.29 8.27 1a6rA1 TYR 414 HA -0.38 0.26 1.02 -0.75 4.56 4.71 1a6rA1 TYR 414 HB2 -1.16 -0.01 0.05 -0.04 3.06 1.89 1a6rA1 TYR 414 HB3 -0.31 -0.08 0.19 -0.04 2.98 2.74 1a6rA1 TYR 414 HD2 -0.06 -0.06 -0.04 -0.04 7.15 6.95 1a6rA1 TYR 414 HE2 0.08 0.00 -0.07 -0.04 6.85 6.82 1a6rA1 CYS 415 H -0.43 0.38 -0.08 -0.55 8.50 7.82 1a6rA1 CYS 415 HA 0.04 0.04 0.98 -0.75 4.58 4.88 1a6rA1 CYS 415 HB2 -0.33 0.42 0.19 -0.04 2.97 3.22 1a6rA1 CYS 415 HB3 0.11 -0.03 0.12 -0.04 2.97 3.13 1a6rA1 PHE 416 H 0.16 0.40 0.27 -0.55 8.34 8.61 1a6rA1 PHE 416 HA -0.08 0.31 1.04 -0.75 4.62 5.14 1a6rA1 PHE 416 HB2 -0.04 -0.05 -0.09 -0.04 3.15 2.94 1a6rA1 PHE 416 HB3 -0.07 -0.02 0.03 -0.04 3.06 2.96 1a6rA1 PHE 416 HD2 -0.01 -0.00 -0.23 -0.04 7.28 7.00 1a6rA1 PHE 416 HE2 0.03 0.02 -0.30 -0.04 7.38 7.09 1a6rA1 PHE 416 HZ -0.00 -0.02 -0.29 -0.04 7.32 6.97 1a6rA1 GLN 417 H 0.15 0.19 0.32 -0.55 8.47 8.59 1a6rA1 GLN 417 HA 0.06 0.25 0.78 -0.75 4.36 4.70 1a6rA1 GLN 417 HB2 0.09 0.13 0.12 -0.04 2.15 2.45 1a6rA1 GLN 417 HB3 -0.06 0.06 -0.11 -0.04 2.02 1.87 1a6rA1 GLN 417 HG2 0.11 -0.08 -0.08 -0.04 2.40 2.31 1a6rA1 GLN 417 HG3 0.20 -0.16 -0.06 -0.04 2.39 2.33 1a6rA1 GLN 417 HE21 0.42 -0.16 -0.06 -0.04 6.97 7.13 1a6rA1 GLN 417 HE22 0.52 -0.00 -0.22 -0.04 7.69 7.95 1a6rA1 ILE 418 H 0.13 0.53 0.39 -0.55 8.25 8.76 1a6rA1 ILE 418 HA 0.27 0.29 0.90 -0.75 4.18 4.88 1a6rA1 ILE 418 HB 0.12 0.09 0.11 -0.04 1.89 2.17 1a6rA1 ILE 418 HG12 0.13 -0.06 -0.06 -0.04 1.49 1.46 1a6rA1 ILE 418 HG13 0.10 -0.03 -0.22 -0.04 1.21 1.01 1a6rA1 ILE 418 HG23 0.25 -0.01 -0.13 -0.04 0.93 1.00 1a6rA1 ILE 418 HD13 0.09 0.02 -0.11 -0.04 0.88 0.83 1a6rA1 VAL 419 H 0.12 0.44 0.27 -0.55 8.24 8.53 1a6rA1 VAL 419 HA -0.06 0.27 1.07 -0.75 4.13 4.65 1a6rA1 VAL 419 HB -0.31 -0.07 0.16 -0.04 2.12 1.86 1a6rA1 VAL 419 HG13 -0.88 0.02 -0.15 -0.04 0.97 -0.08 1a6rA1 VAL 419 HG23 -0.44 -0.03 -0.16 -0.04 0.95 0.27 1a6rA1 VAL 420 H -0.06 0.55 0.31 -0.55 8.24 8.49 1a6rA1 VAL 420 HA -0.03 0.22 0.79 -0.75 4.13 4.35 1a6rA1 VAL 420 HB 0.00 -0.00 0.09 -0.04 2.12 2.17 1a6rA1 VAL 420 HG13 0.03 -0.00 -0.26 -0.04 0.97 0.69 1a6rA1 VAL 420 HG23 0.01 0.01 -0.25 -0.04 0.95 0.68 1a6rA1 ASP 421 H -0.02 0.18 0.14 -0.55 8.40 8.15 1a6rA1 ASP 421 HA -0.04 0.26 0.65 -0.75 4.63 4.74 1a6rA1 ASP 421 HB2 -0.01 0.01 0.12 -0.04 2.71 2.78 1a6rA1 ASP 421 HB3 -0.01 -0.06 0.02 -0.04 2.70 2.61 1a6rA1 ILE 422 H -0.08 0.81 0.30 -0.55 8.25 8.74 1a6rA1 ILE 422 HA -0.07 0.02 0.30 -0.75 4.18 3.68 1a6rA1 ILE 422 HB -0.17 0.14 0.13 -0.04 1.89 1.95 1a6rA1 ILE 422 HG12 0.01 -0.04 -0.07 -0.04 1.49 1.35 1a6rA1 ILE 422 HG13 0.00 -0.07 0.12 -0.04 1.21 1.22 1a6rA1 ILE 422 HG23 -0.03 0.01 0.04 -0.04 0.93 0.90 1a6rA1 ILE 422 HD13 -0.02 0.04 0.01 -0.04 0.88 0.87 1a6rA1 ASN 423 H -0.01 0.07 -0.36 -0.55 8.53 7.68 1a6rA1 ASN 423 HA 0.01 0.14 0.48 -0.75 4.76 4.64 1a6rA1 ASN 423 HB2 -0.00 -0.02 0.01 -0.04 2.88 2.83 1a6rA1 ASN 423 HB3 0.00 0.04 0.07 -0.04 2.79 2.86 1a6rA1 ASN 423 HD21 -0.00 0.01 -0.02 -0.04 7.03 6.98 1a6rA1 ASN 423 HD22 -0.00 0.02 -0.01 -0.04 7.74 7.71 1a6rA1 GLU 424 H 0.00 0.59 -0.32 -0.55 8.60 8.32 1a6rA1 GLU 424 HA 0.01 0.13 0.63 -0.75 4.29 4.31 1a6rA1 GLU 424 HB2 0.00 0.08 0.12 -0.04 2.09 2.26 1a6rA1 GLU 424 HB3 0.01 -0.02 0.07 -0.04 1.99 2.01 1a6rA1 GLU 424 HG2 0.01 0.06 -0.00 -0.04 2.34 2.36 1a6rA1 GLU 424 HG3 0.00 -0.07 -0.11 -0.04 2.34 2.13 1a6rA1 LEU 425 H 0.02 0.25 -0.32 -0.55 8.37 7.78 1a6rA1 LEU 425 HA 0.04 0.09 0.46 -0.75 4.35 4.18 1a6rA1 LEU 425 HB2 0.07 0.20 0.05 -0.04 1.64 1.92 1a6rA1 LEU 425 HB3 0.08 -0.06 0.01 -0.04 1.64 1.63 1a6rA1 LEU 425 HG 0.05 0.02 -0.14 -0.04 1.64 1.53 1a6rA1 LEU 425 HD13 0.20 -0.01 -0.19 -0.04 0.93 0.90 1a6rA1 LEU 425 HD23 0.09 -0.02 -0.12 -0.04 0.89 0.80 1a6rA1 PRO 426 HA 0.03 0.15 0.54 -0.51 4.44 4.65 1a6rA1 PRO 426 HB2 0.03 -0.18 0.06 -0.04 2.28 2.15 1a6rA1 PRO 426 HB3 0.02 0.07 0.11 -0.04 2.02 2.19 1a6rA1 PRO 426 HG2 0.03 0.01 0.07 -0.04 2.03 2.10 1a6rA1 PRO 426 HG3 0.02 0.14 0.06 -0.04 2.03 2.22 1a6rA1 PRO 426 HD2 0.05 0.01 0.19 -0.04 3.68 3.89 1a6rA1 PRO 426 HD3 0.04 0.24 0.17 -0.04 3.65 4.06 1a6rA1 LYS 427 H 0.02 0.22 0.15 -0.55 8.42 8.25 1a6rA1 LYS 427 HA 0.04 0.11 0.31 -0.75 4.32 4.02 1a6rA1 LYS 427 HB2 0.02 0.02 0.06 -0.04 1.87 1.94 1a6rA1 LYS 427 HB3 0.02 0.10 0.12 -0.04 1.79 1.99 1a6rA1 LYS 427 HG2 0.02 -0.04 0.14 -0.04 1.46 1.54 1a6rA1 LYS 427 HG3 0.02 -0.01 0.01 -0.04 1.46 1.44 1a6rA1 LYS 427 HD2 0.02 0.01 0.00 -0.04 1.69 1.68 1a6rA1 LYS 427 HD3 0.01 0.05 0.04 -0.04 1.68 1.74 1a6rA1 LYS 427 HE2 0.01 -0.00 0.03 -0.04 2.99 2.99 1a6rA1 LYS 427 HE3 0.01 -0.01 0.00 -0.04 2.99 2.95 1a6rA1 GLU 428 H 0.03 0.05 -0.36 -0.55 8.60 7.77 1a6rA1 GLU 428 HA 0.02 0.08 0.22 -0.75 4.29 3.85 1a6rA1 GLU 428 HB2 0.02 0.04 -0.14 -0.04 2.09 1.97 1a6rA1 GLU 428 HB3 0.02 0.05 0.03 -0.04 1.99 2.05 1a6rA1 GLU 428 HG2 0.02 0.05 0.00 -0.04 2.34 2.37 1a6rA1 GLU 428 HG3 0.02 -0.08 0.03 -0.04 2.34 2.27 1a6rA1 LEU 429 H 0.04 0.30 -0.27 -0.55 8.37 7.91 1a6rA1 LEU 429 HA 0.03 0.16 0.74 -0.75 4.35 4.52 1a6rA1 LEU 429 HB2 0.07 0.09 0.12 -0.04 1.64 1.88 1a6rA1 LEU 429 HB3 0.10 0.01 -0.02 -0.04 1.64 1.69 1a6rA1 LEU 429 HG 0.03 -0.09 -0.04 -0.04 1.64 1.50 1a6rA1 LEU 429 HD13 0.04 -0.01 -0.00 -0.04 0.93 0.92 1a6rA1 LEU 429 HD23 0.03 0.02 -0.04 -0.04 0.89 0.86 1a6rA1 ALA 430 H 0.08 0.52 -0.09 -0.55 8.40 8.36 1a6rA1 ALA 430 HA 0.26 0.05 0.36 -0.75 4.34 4.26 1a6rA1 ALA 430 HB3 0.08 0.03 0.01 -0.04 1.41 1.49 1a6rA1 SER 431 H 0.06 0.54 -0.23 -0.55 8.46 8.29 1a6rA1 SER 431 HA 0.06 -0.06 0.29 -0.75 4.49 4.03 1a6rA1 SER 431 HB2 0.02 -0.08 0.04 -0.04 3.95 3.89 1a6rA1 SER 431 HB3 0.03 0.08 0.07 -0.04 3.93 4.07 1a6rA1 LYS 432 H 0.01 0.32 -0.57 -0.55 8.42 7.62 1a6rA1 LYS 432 HA -0.07 -0.01 0.25 -0.75 4.32 3.73 1a6rA1 LYS 432 HB2 -0.31 0.10 0.01 -0.04 1.87 1.63 1a6rA1 LYS 432 HB3 -0.26 -0.03 -0.03 -0.04 1.79 1.43 1a6rA1 LYS 432 HG2 -0.04 0.07 0.15 -0.04 1.46 1.60 1a6rA1 LYS 432 HG3 -0.08 -0.07 0.06 -0.04 1.46 1.32 1a6rA1 LYS 432 HD2 -0.07 0.05 0.07 -0.04 1.69 1.70 1a6rA1 LYS 432 HD3 -0.04 -0.11 -0.02 -0.04 1.68 1.46 1a6rA1 LYS 432 HE2 -0.01 -0.03 0.06 -0.04 2.99 2.97 1a6rA1 LYS 432 HE3 -0.01 -0.04 0.14 -0.04 2.99 3.04 1a6rA1 PHE 433 H 0.14 0.42 -0.37 -0.55 8.34 7.98 1a6rA1 PHE 433 HA 0.01 0.13 0.63 -0.75 4.62 4.63 1a6rA1 PHE 433 HB2 0.02 0.12 0.15 -0.04 3.15 3.39 1a6rA1 PHE 433 HB3 0.01 -0.02 -0.04 -0.04 3.06 2.97 1a6rA1 PHE 433 HD2 0.02 0.05 -0.01 -0.04 7.28 7.30 1a6rA1 PHE 433 HE2 0.03 -0.03 -0.14 -0.04 7.38 7.20 1a6rA1 PHE 433 HZ 0.06 -0.02 -0.12 -0.04 7.32 7.20 1a6rA1 THR 434 H 0.16 0.24 0.05 -0.55 8.28 8.18 1a6rA1 THR 434 HA 0.08 0.11 0.57 -0.75 4.39 4.40 1a6rA1 THR 434 HB 0.04 -0.03 -0.02 -0.04 4.32 4.27 1a6rA1 THR 434 HG23 0.07 0.01 -0.03 -0.04 1.22 1.23 1a6rA1 SER 435 H 0.04 0.51 0.00 -0.55 8.46 8.46 1a6rA1 SER 435 HA 0.02 0.05 0.44 -0.75 4.49 4.25 1a6rA1 SER 435 HB2 0.01 -0.13 0.14 -0.04 3.95 3.92 1a6rA1 SER 435 HB3 0.02 -0.06 0.09 -0.04 3.93 3.94 1a6rA1 GLY 436 H 0.00 0.08 0.07 -0.55 8.43 8.04 1a6rA1 GLY 436 HA2 0.00 0.10 0.32 -0.51 4.01 3.92 1a6rA1 GLY 436 HA3 -0.00 -0.02 0.40 -0.51 4.01 3.88 1a6rA1 LYS 437 H 0.01 0.84 0.22 -0.55 8.42 8.94 1a6rA1 LYS 437 HA -0.00 0.20 0.37 -0.75 4.32 4.13 1a6rA1 LYS 437 HB2 -0.00 0.01 0.00 -0.04 1.87 1.84 1a6rA1 LYS 437 HB3 -0.01 0.04 0.06 -0.04 1.79 1.84 1a6rA1 LYS 437 HG2 -0.02 -0.02 0.00 -0.04 1.46 1.39 1a6rA1 LYS 437 HG3 -0.03 -0.21 -0.12 -0.04 1.46 1.06 1a6rA1 LYS 437 HD2 -0.00 0.13 0.14 -0.04 1.69 1.91 1a6rA1 LYS 437 HD3 0.00 0.01 0.05 -0.04 1.68 1.71 1a6rA1 LYS 437 HE2 -0.02 -0.03 0.00 -0.04 2.99 2.90 1a6rA1 LYS 437 HE3 -0.02 -0.03 0.01 -0.04 2.99 2.90 1a6rA1 GLU 438 H -0.02 0.77 -0.05 -0.55 8.60 8.76 1a6rA1 GLU 438 HA -0.03 -0.05 0.27 -0.75 4.29 3.73 1a6rA1 GLU 438 HB2 -0.06 0.17 -0.51 -0.04 2.09 1.64 1a6rA1 GLU 438 HB3 -0.07 0.00 0.11 -0.04 1.99 1.99 1a6rA1 GLU 438 HG2 -0.03 -0.08 0.00 -0.04 2.34 2.19 1a6rA1 GLU 438 HG3 -0.06 -0.01 -0.01 -0.04 2.34 2.22 1a6rA1 GLU 439 H -0.03 0.11 -0.70 -0.55 8.60 7.43 1a6rA1 GLU 439 HA -0.03 -0.00 0.31 -0.75 4.29 3.82 1a6rA1 GLU 439 HB2 -0.02 -0.08 -0.19 -0.04 2.09 1.77 1a6rA1 GLU 439 HB3 -0.03 0.11 0.46 -0.04 1.99 2.49 1a6rA1 GLU 439 HG2 -0.02 -0.01 0.02 -0.04 2.34 2.29 1a6rA1 GLU 439 HG3 -0.02 -0.07 0.01 -0.04 2.34 2.22 1a6rA1 PRO 440 HA -0.06 0.19 0.64 -0.51 4.44 4.70 1a6rA1 PRO 440 HB2 -0.06 0.03 -0.28 -0.04 2.28 1.92 1a6rA1 PRO 440 HB3 -0.06 -0.00 -0.11 -0.04 2.02 1.81 1a6rA1 PRO 440 HG2 -0.05 -0.02 -0.06 -0.04 2.03 1.87 1a6rA1 PRO 440 HG3 -0.04 0.03 -0.05 -0.04 2.03 1.93 1a6rA1 PRO 440 HD2 -0.03 0.04 0.15 -0.04 3.68 3.79 1a6rA1 PRO 440 HD3 -0.04 0.17 0.07 -0.04 3.65 3.81 1a6rA1 ILE 441 H -0.08 0.69 0.41 -0.55 8.25 8.73 1a6rA1 ILE 441 HA -0.06 0.06 0.62 -0.75 4.18 4.05 1a6rA1 ILE 441 HB -0.20 -0.07 0.21 -0.04 1.89 1.78 1a6rA1 ILE 441 HG12 -0.04 0.02 0.06 -0.04 1.49 1.48 1a6rA1 ILE 441 HG13 -0.07 0.10 0.14 -0.04 1.21 1.34 1a6rA1 ILE 441 HG23 -0.15 -0.01 -0.09 -0.04 0.93 0.64 1a6rA1 ILE 441 HD13 -0.05 -0.01 0.00 -0.04 0.88 0.77 1a6rA1 VAL 442 H -0.07 0.17 0.17 -0.55 8.24 7.96 1a6rA1 VAL 442 HA -0.09 0.22 0.92 -0.75 4.13 4.42 1a6rA1 VAL 442 HB -0.07 -0.04 0.13 -0.04 2.12 2.10 1a6rA1 VAL 442 HG13 -0.10 -0.01 -0.14 -0.04 0.97 0.68 1a6rA1 VAL 442 HG23 -0.06 0.05 -0.10 -0.04 0.95 0.80 1a6rA1 LEU 443 H -0.12 0.68 0.34 -0.55 8.37 8.72 1a6rA1 LEU 443 HA -0.12 0.17 0.85 -0.75 4.35 4.49 1a6rA1 LEU 443 HB2 -0.12 0.02 0.03 -0.04 1.64 1.54 1a6rA1 LEU 443 HB3 -0.11 -0.01 0.07 -0.04 1.64 1.55 1a6rA1 LEU 443 HG -0.15 0.05 -0.20 -0.04 1.64 1.30 1a6rA1 LEU 443 HD13 -0.09 -0.02 -0.12 -0.04 0.93 0.66 1a6rA1 LEU 443 HD23 -0.08 0.03 -0.20 -0.04 0.89 0.59 1a6rA1 PRO 444 HA -0.60 0.08 0.50 -0.51 4.44 3.91 1a6rA1 PRO 444 HB2 -1.91 -0.08 -0.10 -0.04 2.28 0.15 1a6rA1 PRO 444 HB3 -1.71 0.03 0.08 -0.04 2.02 0.38 1a6rA1 PRO 444 HG2 -0.09 0.06 0.04 -0.04 2.03 2.00 1a6rA1 PRO 444 HG3 -0.25 0.08 0.07 -0.04 2.03 1.89 1a6rA1 PRO 444 HD2 -0.21 0.06 0.18 -0.04 3.68 3.67 1a6rA1 PRO 444 HD3 -0.14 0.20 0.25 -0.04 3.65 3.93 1a6rA1 ILE 445 H -0.81 0.11 0.12 -0.55 8.25 7.13 1a6rA1 ILE 445 HA -0.30 0.14 0.34 -0.75 4.18 3.60 1a6rA1 ILE 445 HB -0.29 0.09 0.07 -0.04 1.89 1.72 1a6rA1 ILE 445 HG12 -0.14 0.02 -0.10 -0.04 1.49 1.23 1a6rA1 ILE 445 HG13 -0.10 0.01 0.03 -0.04 1.21 1.12 1a6rA1 ILE 445 HG23 -0.64 -0.01 -0.08 -0.04 0.93 0.15 1a6rA1 ILE 445 HD13 0.09 -0.01 -0.16 -0.04 0.88 0.76 1a6rA1 TRP 446 H -1.10 -0.03 -0.28 -0.55 7.97 6.01 1a6rA1 TRP 446 HA -0.24 0.19 0.40 -0.75 4.62 4.21 1a6rA1 TRP 446 HB2 -0.03 0.03 0.05 -0.04 3.23 3.25 1a6rA1 TRP 446 HB3 -0.38 0.02 -0.01 -0.04 3.23 2.81 1a6rA1 TRP 446 HD1 -0.07 0.05 -0.38 -0.04 7.22 6.78 1a6rA1 TRP 446 HE1 -0.05 0.02 -0.06 -0.04 10.20 10.06 1a6rA1 TRP 446 HE3 -0.31 0.10 -0.11 -0.04 7.59 7.23 1a6rA1 TRP 446 HZ2 -0.04 0.03 -0.01 -0.04 7.44 7.37 1a6rA1 TRP 446 HZ3 -0.06 -0.05 -0.18 -0.04 7.13 6.79 1a6rA1 TRP 446 HH2 -0.04 -0.02 -0.02 -0.04 7.19 7.06 1a6rA1 ASP 447 H -0.32 0.45 -0.61 -0.55 8.40 7.36 1a6rA1 ASP 447 HA 0.07 0.11 0.45 -0.75 4.63 4.50 1a6rA1 ASP 447 HB2 -0.15 -0.02 0.07 -0.04 2.71 2.57 1a6rA1 ASP 447 HB3 -0.12 0.07 -0.01 -0.04 2.70 2.61 1a6rA1 PRO 448 HA -0.09 0.11 0.33 -0.51 4.44 4.29 1a6rA1 PRO 448 HB2 -0.13 -0.02 0.00 -0.04 2.28 2.09 1a6rA1 PRO 448 HB3 -0.14 0.10 0.12 -0.04 2.02 2.07 1a6rA1 PRO 448 HG2 -0.03 -0.09 0.04 -0.04 2.03 1.91 1a6rA1 PRO 448 HG3 -0.06 0.23 0.08 -0.04 2.03 2.24 1a6rA1 PRO 448 HD2 0.02 0.02 0.24 -0.04 3.68 3.92 1a6rA1 PRO 448 HD3 -0.02 0.23 0.19 -0.04 3.65 4.01 1a6rA1 MET 449 H -0.04 0.08 -0.41 -0.55 8.47 7.55 1a6rA1 MET 449 HA -0.13 0.07 0.49 -0.75 4.52 4.20 1a6rA1 MET 449 HB2 -0.01 -0.04 -0.01 -0.04 2.15 2.05 1a6rA1 MET 449 HB3 0.02 0.05 -0.14 -0.04 2.03 1.91 1a6rA1 MET 449 HG2 -0.00 -0.03 -0.07 -0.04 2.63 2.49 1a6rA1 MET 449 HG3 -0.08 0.01 -0.03 -0.04 2.56 2.43 1a6rA1 MET 449 HE3 -0.18 0.02 -0.14 -0.04 2.10 1.76 1a6rA1 GLY 450 H -0.03 0.75 -0.44 -0.55 8.43 8.16 1a6rA1 GLY 450 HA2 0.05 0.04 0.64 -0.51 4.01 4.23 1a6rA1 GLY 450 HA3 -0.03 0.10 0.25 -0.51 4.01 3.82 1a6rA1 ALA 451 H -0.05 0.21 -0.47 -0.55 8.40 7.55 1a6rA1 ALA 451 HA -0.00 0.05 0.44 -0.75 4.34 4.07 1a6rA1 ALA 451 HB3 -0.09 -0.01 0.04 -0.04 1.41 1.31 1a6rA1 LEU 452 H -0.03 0.14 0.07 -0.55 8.37 8.00 1a6rA1 LEU 452 HA -0.07 0.17 0.69 -0.75 4.35 4.38 1a6rA1 LEU 452 HB2 -0.09 -0.04 -0.12 -0.04 1.64 1.35 1a6rA1 LEU 452 HB3 -0.25 -0.07 -0.35 -0.04 1.64 0.92 1a6rA1 LEU 452 HG -0.05 0.09 -0.22 -0.04 1.64 1.42 1a6rA1 LEU 452 HD13 -0.12 0.05 -0.19 -0.04 0.93 0.63 1a6rA1 LEU 452 HD23 -0.15 -0.02 -0.33 -0.04 0.89 0.35 1a6rA1 ALA 453 H -0.06 0.63 0.19 -0.55 8.40 8.61 1a6rA1 ALA 453 HA 0.06 0.05 0.10 -0.75 4.34 3.79 1a6rA1 ALA 453 HB3 0.08 -0.04 -0.14 -0.04 1.41 1.26 1a6rA1 LYS 454 H 0.15 0.79 0.08 -0.55 8.42 8.88 1a6rA1 LYS 454 HA 0.25 0.36 0.67 -0.75 4.32 4.85 1a6rA1 LYS 454 HB2 0.15 0.13 0.18 -0.04 1.87 2.29 1a6rA1 LYS 454 HB3 0.14 -0.12 0.14 -0.04 1.79 1.92 1a6rA1 LYS 454 HG2 0.06 -0.09 -0.13 -0.04 1.46 1.25 1a6rA1 LYS 454 HG3 0.06 0.17 -0.16 -0.04 1.46 1.49 1a6rA1 LYS 454 HD2 0.06 0.01 0.06 -0.04 1.69 1.78 1a6rA1 LYS 454 HD3 0.04 -0.08 0.01 -0.04 1.68 1.61 1a6rA1 LYS 454 HE2 0.03 0.07 0.08 -0.04 2.99 3.14 1a6rA1 LYS 454 HE3 0.02 -0.02 0.02 -0.04 2.99 2.97