============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 81 rings ring int. center anis. iso. TYR 11 0.840 16.247 -25.185 -15.754 -99.200 -91.000 PHE 14 1.000 6.632 -27.575 -18.584 -99.200 -91.000 TYR 19 0.840 6.286 -30.736 -22.293 -99.200 -91.000 PHE 30 1.000 -4.523 -21.593 -31.127 -99.200 -91.000 TYR 34 0.840 1.904 -5.557 -29.190 -99.200 -91.000 PHE 43 1.000 15.414 -5.355 -21.594 -99.200 -91.000 TRP 45 1.040 11.203 4.149 -24.518 -99.200 -91.000 TRP6 45 1.020 9.089 3.741 -23.571 -99.200 -91.000 TYR 51 0.840 10.091 2.823 -18.884 -99.200 -91.000 PHE 56 1.000 12.896 8.061 -10.795 -99.200 -91.000 PHE 81 1.000 4.075 -7.404 23.780 -99.200 -91.000 TYR 87 0.840 -10.207 -10.728 17.420 -99.200 -91.000 HIS 89 0.900 -13.574 -5.354 14.468 -99.200 -91.000 TYR 97 0.840 -3.595 -12.271 0.253 -99.200 -91.000 PHE 98 1.000 -2.540 -8.894 7.614 -99.200 -91.000 TYR 101 0.840 4.839 -10.385 2.510 -99.200 -91.000 PHE 102 1.000 5.174 -11.133 9.452 -99.200 -91.000 HIS 105 0.900 12.012 -13.119 6.268 -99.200 -91.000 PHE 106 1.000 10.121 -14.408 10.681 -99.200 -91.000 PHE 124 1.000 -27.458 -3.505 9.025 -99.200 -91.000 TYR 141 0.840 -7.259 -21.349 17.689 -99.200 -91.000 PHE 164 1.000 -17.775 -2.268 17.459 -99.200 -91.000 PHE 173 1.000 -20.709 -12.173 23.646 -99.200 -91.000 PHE 178 1.000 -8.016 -13.130 27.621 -99.200 -91.000 PHE 182 1.000 -8.427 -0.050 22.034 -99.200 -91.000 HIS 184 0.900 -9.363 2.270 15.840 -99.200 -91.000 PHE 188 1.000 -7.519 4.192 5.362 -99.200 -91.000 HIS 192 0.900 6.578 -2.691 6.341 -99.200 -91.000 TRP 196 1.040 6.631 -4.211 15.611 -99.200 -91.000 TRP6 196 1.020 7.396 -3.373 17.689 -99.200 -91.000 PHE 200 1.000 6.188 -1.608 22.817 -99.200 -91.000 TYR 206 0.840 -5.302 -3.931 28.446 -99.200 -91.000 PHE 207 1.000 -0.597 -5.769 29.681 -99.200 -91.000 PHE 229 1.000 7.857 -5.552 9.925 -99.200 -91.000 TYR 232 0.840 17.911 -10.202 8.557 -99.200 -91.000 PHE 236 1.000 13.294 -9.880 17.455 -99.200 -91.000 TYR 250 0.840 18.114 -8.122 28.571 -99.200 -91.000 PHE 268 1.000 1.385 -25.354 16.214 -99.200 -91.000 TYR 271 0.840 -0.687 -19.161 22.395 -99.200 -91.000 TRP 295 1.040 14.792 8.009 11.569 -99.200 -91.000 TRP6 295 1.020 13.980 10.190 11.170 -99.200 -91.000 HIS 296 0.900 10.112 0.659 12.706 -99.200 -91.000 PHE 303 1.000 1.791 5.394 26.843 -99.200 -91.000 TRP 308 1.040 5.639 4.002 30.004 -99.200 -91.000 TRP6 308 1.020 6.921 2.254 29.092 -99.200 -91.000 HIS 310 0.900 11.125 5.151 31.445 -99.200 -91.000 TRP 323 1.040 25.195 5.486 13.713 -99.200 -91.000 TRP6 323 1.020 23.598 5.360 11.987 -99.200 -91.000 PHE 327 1.000 22.333 -0.566 22.248 -99.200 -91.000 HIS 358 0.900 42.340 -1.606 2.937 -99.200 -91.000 TRP 360 1.040 39.707 -8.161 -2.855 -99.200 -91.000 TRP6 360 1.020 39.979 -8.264 -5.192 -99.200 -91.000 HIS 362 0.900 38.679 3.091 -2.016 -99.200 -91.000 PHE 366 1.000 27.748 -2.263 -2.239 -99.200 -91.000 TRP 369 1.040 14.631 -3.101 -1.870 -99.200 -91.000 TRP6 369 1.020 15.996 -3.841 -3.627 -99.200 -91.000 PHE 374 1.000 18.119 -3.285 5.747 -99.200 -91.000 PHE 381 1.000 29.515 -2.518 8.215 -99.200 -91.000 HIS 391 0.900 21.355 4.455 -8.303 -99.200 -91.000 HIS 395 0.900 6.778 2.605 -2.302 -99.200 -91.000 TRP 401 1.040 15.104 7.697 7.033 -99.200 -91.000 TRP6 401 1.020 15.474 7.172 4.757 -99.200 -91.000 TYR 414 0.840 34.963 6.463 0.579 -99.200 -91.000 TYR 421 0.840 16.458 8.278 -5.934 -99.200 -91.000 TRP 427 1.040 8.827 -0.094 -13.934 -99.200 -91.000 TRP6 427 1.020 9.284 -2.258 -14.749 -99.200 -91.000 HIS 428 0.900 9.222 5.692 -9.240 -99.200 -91.000 PHE 434 1.000 18.013 -2.168 -17.265 -99.200 -91.000 PHE 440 1.000 28.336 -7.037 -6.370 -99.200 -91.000 TYR 446 0.840 8.591 -8.485 -3.107 -99.200 -91.000 PHE 449 1.000 10.426 -11.657 -9.979 -99.200 -91.000 HIS 456 0.900 15.901 -9.500 -22.504 -99.200 -91.000 PHE 461 1.000 25.068 -3.198 -20.767 -99.200 -91.000 PHE 470 1.000 9.229 -9.104 6.009 -99.200 -91.000 PHE 473 1.000 8.256 -13.977 0.746 -99.200 -91.000 HIS 476 0.900 14.814 -23.464 1.752 -99.200 -91.000 HIS 477 0.900 16.734 -23.000 6.984 -99.200 -91.000 HIS 479 0.900 14.460 -17.925 9.371 -99.200 -91.000 TYR 486 0.840 31.070 -3.559 18.401 -99.200 -91.000 TYR 516 0.840 43.633 -11.488 -17.876 -99.200 -91.000 HIS 518 0.900 38.875 -18.294 -11.809 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3minB1 SER 2 HA 0.03 -0.06 0.20 -0.75 4.49 3.90 3minB1 SER 2 HB2 0.01 -0.03 -0.04 -0.04 3.95 3.85 3minB1 SER 2 HB3 0.01 0.03 0.03 -0.04 3.93 3.96 3minB1 GLN 3 H 0.02 0.17 0.15 -0.55 8.47 8.27 3minB1 GLN 3 HA 0.00 0.20 0.85 -0.75 4.36 4.66 3minB1 GLN 3 HB2 0.01 -0.04 0.01 -0.04 2.15 2.08 3minB1 GLN 3 HB3 -0.01 -0.00 -0.09 -0.04 2.02 1.89 3minB1 GLN 3 HG2 0.02 0.02 -0.28 -0.04 2.40 2.12 3minB1 GLN 3 HG3 0.00 -0.01 -0.05 -0.04 2.39 2.30 3minB1 GLN 3 HE21 -0.07 0.50 0.16 -0.04 6.97 7.51 3minB1 GLN 3 HE22 -0.03 -0.05 -0.00 -0.04 7.69 7.56 3minB1 GLN 4 H -0.01 0.37 0.10 -0.55 8.47 8.39 3minB1 GLN 4 HA -0.00 0.13 0.77 -0.75 4.36 4.50 3minB1 GLN 4 HB2 -0.01 0.06 0.02 -0.04 2.15 2.18 3minB1 GLN 4 HB3 -0.01 0.09 0.17 -0.04 2.02 2.23 3minB1 GLN 4 HG2 -0.01 -0.18 -0.09 -0.04 2.40 2.08 3minB1 GLN 4 HG3 -0.00 0.04 0.05 -0.04 2.39 2.43 3minB1 GLN 4 HE21 -0.01 0.02 -0.01 -0.04 6.97 6.93 3minB1 GLN 4 HE22 -0.00 0.01 -0.01 -0.04 7.69 7.65 3minB1 VAL 5 H -0.00 0.21 0.01 -0.55 8.24 7.91 3minB1 VAL 5 HA -0.00 0.06 0.12 -0.75 4.13 3.55 3minB1 VAL 5 HB -0.00 0.01 0.08 -0.04 2.12 2.18 3minB1 VAL 5 HG13 -0.00 0.01 -0.07 -0.04 0.97 0.87 3minB1 VAL 5 HG23 -0.00 0.01 0.04 -0.04 0.95 0.96 3minB1 ASP 6 H -0.01 0.03 -0.49 -0.55 8.40 7.39 3minB1 ASP 6 HA -0.01 0.20 0.79 -0.75 4.63 4.86 3minB1 ASP 6 HB2 -0.01 0.04 0.09 -0.04 2.71 2.79 3minB1 ASP 6 HB3 -0.00 -0.00 -0.01 -0.04 2.70 2.64 3minB1 LYS 7 H -0.01 0.57 -0.26 -0.55 8.42 8.17 3minB1 LYS 7 HA -0.02 0.13 0.66 -0.75 4.32 4.34 3minB1 LYS 7 HB2 -0.01 0.05 -0.14 -0.04 1.87 1.72 3minB1 LYS 7 HB3 -0.02 -0.09 0.08 -0.04 1.79 1.72 3minB1 LYS 7 HG2 -0.03 0.08 -0.03 -0.04 1.46 1.43 3minB1 LYS 7 HG3 -0.02 0.00 0.01 -0.04 1.46 1.41 3minB1 LYS 7 HD2 -0.03 -0.05 0.08 -0.04 1.69 1.65 3minB1 LYS 7 HD3 -0.04 0.01 -0.01 -0.04 1.68 1.60 3minB1 LYS 7 HE2 -0.02 0.02 -0.00 -0.04 2.99 2.95 3minB1 LYS 7 HE3 -0.02 -0.04 0.01 -0.04 2.99 2.90 3minB1 ILE 8 H -0.02 0.15 -0.07 -0.55 8.25 7.76 3minB1 ILE 8 HA -0.03 0.00 0.66 -0.75 4.18 4.07 3minB1 ILE 8 HB -0.02 0.00 0.05 -0.04 1.89 1.88 3minB1 ILE 8 HG12 -0.01 -0.05 -0.12 -0.04 1.49 1.27 3minB1 ILE 8 HG13 -0.01 0.01 -0.18 -0.04 1.21 0.99 3minB1 ILE 8 HG23 -0.03 -0.01 -0.15 -0.04 0.93 0.71 3minB1 ILE 8 HD13 -0.01 -0.00 -0.02 -0.04 0.88 0.81 3minB1 LYS 9 H -0.06 0.14 0.18 -0.55 8.42 8.12 3minB1 LYS 9 HA -0.09 0.17 0.88 -0.75 4.32 4.53 3minB1 LYS 9 HB2 -0.13 -0.02 0.11 -0.04 1.87 1.80 3minB1 LYS 9 HB3 -0.17 -0.00 -0.02 -0.04 1.79 1.56 3minB1 LYS 9 HG2 -0.09 0.04 -0.09 -0.04 1.46 1.28 3minB1 LYS 9 HG3 -0.06 0.03 -0.00 -0.04 1.46 1.38 3minB1 LYS 9 HD2 -0.10 -0.01 -0.06 -0.04 1.69 1.48 3minB1 LYS 9 HD3 -0.12 -0.02 -0.14 -0.04 1.68 1.36 3minB1 LYS 9 HE2 -0.04 -0.03 -0.02 -0.04 2.99 2.86 3minB1 LYS 9 HE3 -0.05 0.00 -0.01 -0.04 2.99 2.89 3minB1 ALA 10 H -0.08 0.19 0.04 -0.55 8.40 8.00 3minB1 ALA 10 HA -0.09 0.15 0.61 -0.75 4.34 4.25 3minB1 ALA 10 HB3 -0.03 0.02 0.09 -0.04 1.41 1.46 3minB1 SER 11 H -0.08 0.15 0.08 -0.55 8.46 8.07 3minB1 SER 11 HA -0.68 0.04 0.26 -0.75 4.49 3.35 3minB1 SER 11 HB2 0.25 0.03 0.05 -0.04 3.95 4.24 3minB1 SER 11 HB3 0.08 0.03 0.13 -0.04 3.93 4.12 3minB1 TYR 12 H 0.08 0.14 -0.18 -0.55 8.29 7.78 3minB1 TYR 12 HA -0.05 0.11 0.81 -0.75 4.56 4.68 3minB1 TYR 12 HB2 0.01 0.01 0.00 -0.04 3.06 3.04 3minB1 TYR 12 HB3 -0.01 -0.01 0.10 -0.04 2.98 3.01 3minB1 TYR 12 HD2 0.00 -0.01 -0.06 -0.04 7.15 7.04 3minB1 TYR 12 HE2 0.00 0.02 -0.04 -0.04 6.85 6.79 3minB1 PRO 13 HA -0.45 0.04 0.32 -0.51 4.44 3.84 3minB1 PRO 13 HB2 -0.33 0.01 0.10 -0.04 2.28 2.02 3minB1 PRO 13 HB3 -0.99 0.05 0.03 -0.04 2.02 1.07 3minB1 PRO 13 HG2 -0.22 0.03 -0.05 -0.04 2.03 1.74 3minB1 PRO 13 HG3 -0.28 0.05 0.03 -0.04 2.03 1.80 3minB1 PRO 13 HD2 -0.21 0.01 0.24 -0.04 3.68 3.68 3minB1 PRO 13 HD3 -0.31 0.14 0.27 -0.04 3.65 3.70 3minB1 LEU 14 H -0.32 0.57 -0.26 -0.55 8.37 7.82 3minB1 LEU 14 HA -0.20 0.01 0.25 -0.75 4.35 3.66 3minB1 LEU 14 HB2 -0.40 0.16 -0.19 -0.04 1.64 1.17 3minB1 LEU 14 HB3 -1.06 -0.04 0.01 -0.04 1.64 0.51 3minB1 LEU 14 HG -0.66 -0.06 -0.17 -0.04 1.64 0.71 3minB1 LEU 14 HD13 -0.04 0.01 0.06 -0.04 0.93 0.92 3minB1 LEU 14 HD23 -0.49 0.00 -0.09 -0.04 0.89 0.28 3minB1 PHE 15 H -0.42 0.48 -0.04 -0.55 8.34 7.81 3minB1 PHE 15 HA -0.30 0.04 0.30 -0.75 4.62 3.91 3minB1 PHE 15 HB2 -0.07 0.06 0.03 -0.04 3.15 3.13 3minB1 PHE 15 HB3 -0.08 -0.01 0.10 -0.04 3.06 3.03 3minB1 PHE 15 HD2 -0.74 0.01 -0.04 -0.04 7.28 6.47 3minB1 PHE 15 HE2 -0.36 -0.01 -0.02 -0.04 7.38 6.95 3minB1 PHE 15 HZ -0.12 -0.00 -0.02 -0.04 7.32 7.14 3minB1 LEU 16 H 0.00 0.50 -0.55 -0.55 8.37 7.77 3minB1 LEU 16 HA 0.10 0.10 0.73 -0.75 4.35 4.53 3minB1 LEU 16 HB2 -0.03 0.32 0.13 -0.04 1.64 2.02 3minB1 LEU 16 HB3 0.02 -0.05 0.02 -0.04 1.64 1.58 3minB1 LEU 16 HG 0.08 -0.01 0.04 -0.04 1.64 1.71 3minB1 LEU 16 HD13 0.14 0.01 -0.15 -0.04 0.93 0.89 3minB1 LEU 16 HD23 0.06 -0.02 0.01 -0.04 0.89 0.90 3minB1 ASP 17 H 0.09 0.53 0.12 -0.55 8.40 8.59 3minB1 ASP 17 HA 0.06 0.03 0.49 -0.75 4.63 4.45 3minB1 ASP 17 HB2 0.33 0.10 0.22 -0.04 2.71 3.32 3minB1 ASP 17 HB3 0.12 -0.17 -0.01 -0.04 2.70 2.60 3minB1 GLN 18 H 0.05 0.16 0.20 -0.55 8.47 8.34 3minB1 GLN 18 HA 0.06 0.11 0.26 -0.75 4.36 4.03 3minB1 GLN 18 HB2 0.03 0.06 0.19 -0.04 2.15 2.38 3minB1 GLN 18 HB3 0.02 -0.03 0.13 -0.04 2.02 2.11 3minB1 GLN 18 HG2 0.02 0.03 0.02 -0.04 2.40 2.43 3minB1 GLN 18 HG3 0.02 -0.02 -0.10 -0.04 2.39 2.25 3minB1 GLN 18 HE21 0.03 0.03 0.02 -0.04 6.97 7.00 3minB1 GLN 18 HE22 0.02 0.01 0.04 -0.04 7.69 7.72 3minB1 ASP 19 H 0.01 0.12 -0.14 -0.55 8.40 7.85 3minB1 ASP 19 HA -0.02 0.04 0.38 -0.75 4.63 4.27 3minB1 ASP 19 HB2 -0.13 0.02 0.07 -0.04 2.71 2.62 3minB1 ASP 19 HB3 -0.06 0.00 0.10 -0.04 2.70 2.70 3minB1 TYR 20 H 0.15 0.32 -0.18 -0.55 8.29 8.03 3minB1 TYR 20 HA 0.07 0.00 0.34 -0.75 4.56 4.22 3minB1 TYR 20 HB2 0.14 0.17 0.07 -0.04 3.06 3.41 3minB1 TYR 20 HB3 0.20 0.03 -0.00 -0.04 2.98 3.16 3minB1 TYR 20 HD2 0.10 0.03 0.03 -0.04 7.15 7.26 3minB1 TYR 20 HE2 0.12 0.06 -0.03 -0.04 6.85 6.96 3minB1 LYS 21 H 0.17 0.52 -0.24 -0.55 8.42 8.32 3minB1 LYS 21 HA 0.11 0.04 0.34 -0.75 4.32 4.05 3minB1 LYS 21 HB2 0.10 0.12 -0.13 -0.04 1.87 1.92 3minB1 LYS 21 HB3 0.07 0.06 0.03 -0.04 1.79 1.91 3minB1 LYS 21 HG2 0.05 -0.06 -0.08 -0.04 1.46 1.33 3minB1 LYS 21 HG3 0.07 0.01 0.02 -0.04 1.46 1.52 3minB1 LYS 21 HD2 0.05 0.04 -0.01 -0.04 1.69 1.74 3minB1 LYS 21 HD3 0.05 -0.03 -0.03 -0.04 1.68 1.63 3minB1 LYS 21 HE2 0.04 -0.03 -0.05 -0.04 2.99 2.90 3minB1 LYS 21 HE3 0.04 0.00 -0.01 -0.04 2.99 2.98 3minB1 ASP 22 H 0.05 0.60 -0.18 -0.55 8.40 8.33 3minB1 ASP 22 HA 0.03 0.01 0.44 -0.75 4.63 4.35 3minB1 ASP 22 HB2 0.01 0.11 0.20 -0.04 2.71 2.99 3minB1 ASP 22 HB3 0.01 -0.06 0.04 -0.04 2.70 2.65 3minB1 MET 23 H 0.03 0.62 0.03 -0.55 8.47 8.60 3minB1 MET 23 HA 0.03 -0.04 0.36 -0.75 4.52 4.12 3minB1 MET 23 HB2 -0.00 0.03 0.16 -0.04 2.15 2.30 3minB1 MET 23 HB3 0.08 0.15 0.22 -0.04 2.03 2.43 3minB1 MET 23 HG2 0.06 -0.03 -0.17 -0.04 2.63 2.44 3minB1 MET 23 HG3 0.03 -0.04 0.04 -0.04 2.56 2.55 3minB1 MET 23 HE3 0.15 0.01 -0.03 -0.04 2.10 2.19 3minB1 LEU 24 H 0.07 0.69 -0.14 -0.55 8.37 8.44 3minB1 LEU 24 HA 0.04 -0.02 0.48 -0.75 4.35 4.09 3minB1 LEU 24 HB2 0.06 0.16 0.13 -0.04 1.64 1.94 3minB1 LEU 24 HB3 0.03 -0.06 0.03 -0.04 1.64 1.60 3minB1 LEU 24 HG 0.05 0.06 0.04 -0.04 1.64 1.75 3minB1 LEU 24 HD13 -0.03 0.00 -0.03 -0.04 0.93 0.84 3minB1 LEU 24 HD23 -0.04 -0.02 0.01 -0.04 0.89 0.80 3minB1 ALA 25 H 0.04 0.51 -0.18 -0.55 8.40 8.22 3minB1 ALA 25 HA 0.01 -0.01 0.52 -0.75 4.34 4.11 3minB1 ALA 25 HB3 0.01 0.04 0.17 -0.04 1.41 1.59 3minB1 LYS 26 H 0.02 0.65 0.02 -0.55 8.42 8.56 3minB1 LYS 26 HA -0.04 -0.01 0.40 -0.75 4.32 3.91 3minB1 LYS 26 HB2 0.03 0.12 0.14 -0.04 1.87 2.12 3minB1 LYS 26 HB3 0.05 0.02 0.00 -0.04 1.79 1.82 3minB1 LYS 26 HG2 0.02 -0.02 0.00 -0.04 1.46 1.43 3minB1 LYS 26 HG3 -0.02 -0.03 0.05 -0.04 1.46 1.42 3minB1 LYS 26 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.61 3minB1 LYS 26 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.62 3minB1 LYS 26 HE2 0.01 0.06 -0.23 -0.04 2.99 2.79 3minB1 LYS 26 HE3 0.01 -0.02 -0.05 -0.04 2.99 2.88 3minB1 LYS 27 H 0.05 0.54 -0.19 -0.55 8.42 8.28 3minB1 LYS 27 HA 0.26 -0.01 0.35 -0.75 4.32 4.17 3minB1 LYS 27 HB2 0.10 0.04 0.11 -0.04 1.87 2.08 3minB1 LYS 27 HB3 0.06 0.15 0.18 -0.04 1.79 2.14 3minB1 LYS 27 HG2 0.11 -0.02 -0.22 -0.04 1.46 1.29 3minB1 LYS 27 HG3 0.19 -0.04 0.01 -0.04 1.46 1.58 3minB1 LYS 27 HD2 0.04 -0.01 -0.01 -0.04 1.69 1.67 3minB1 LYS 27 HD3 0.03 0.01 -0.01 -0.04 1.68 1.67 3minB1 LYS 27 HE2 0.04 -0.01 -0.03 -0.04 2.99 2.94 3minB1 LYS 27 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.91 3minB1 ARG 28 H 0.02 0.49 -0.11 -0.55 8.46 8.30 3minB1 ARG 28 HA 0.02 -0.03 0.46 -0.75 4.34 4.04 3minB1 ARG 28 HB2 0.00 -0.07 0.07 -0.04 1.90 1.86 3minB1 ARG 28 HB3 0.02 0.02 0.13 -0.04 1.80 1.92 3minB1 ARG 28 HG2 0.01 0.02 0.13 -0.04 1.67 1.79 3minB1 ARG 28 HG3 -0.01 0.24 0.30 -0.04 1.67 2.16 3minB1 ARG 28 HD2 -0.01 0.01 0.02 -0.04 3.22 3.20 3minB1 ARG 28 HD3 -0.00 -0.06 -0.05 -0.04 3.22 3.06 3minB1 ASP 29 H -0.06 0.59 -0.03 -0.55 8.40 8.36 3minB1 ASP 29 HA -0.08 -0.03 0.26 -0.75 4.63 4.03 3minB1 ASP 29 HB2 -0.09 0.08 0.17 -0.04 2.71 2.83 3minB1 ASP 29 HB3 -0.09 -0.04 0.02 -0.04 2.70 2.55 3minB1 GLY 30 H -0.31 0.68 -0.06 -0.55 8.43 8.20 3minB1 GLY 30 HA2 -0.49 -0.00 0.42 -0.51 4.01 3.42 3minB1 GLY 30 HA3 -1.18 0.01 0.33 -0.51 4.01 2.66 3minB1 PHE 31 H -0.25 0.45 -0.04 -0.55 8.34 7.94 3minB1 PHE 31 HA -0.01 0.24 1.14 -0.75 4.62 5.23 3minB1 PHE 31 HB2 -0.01 0.03 0.01 -0.04 3.15 3.14 3minB1 PHE 31 HB3 -0.01 -0.05 0.06 -0.04 3.06 3.02 3minB1 PHE 31 HD2 -0.01 0.06 -0.02 -0.04 7.28 7.27 3minB1 PHE 31 HE2 -0.01 -0.02 -0.06 -0.04 7.38 7.26 3minB1 PHE 31 HZ -0.00 -0.03 -0.03 -0.04 7.32 7.21 3minB1 GLU 32 H 0.01 0.44 0.24 -0.55 8.60 8.75 3minB1 GLU 32 HA 0.06 0.13 0.46 -0.75 4.29 4.19 3minB1 GLU 32 HB2 0.02 0.04 0.22 -0.04 2.09 2.33 3minB1 GLU 32 HB3 0.03 -0.05 0.03 -0.04 1.99 1.96 3minB1 GLU 32 HG2 0.05 -0.01 -0.02 -0.04 2.34 2.32 3minB1 GLU 32 HG3 0.09 0.06 -0.09 -0.04 2.34 2.35 3minB1 GLU 33 H -0.03 0.22 -0.16 -0.55 8.60 8.08 3minB1 GLU 33 HA -0.06 0.04 0.25 -0.75 4.29 3.76 3minB1 GLU 33 HB2 -0.04 0.13 -0.05 -0.04 2.09 2.09 3minB1 GLU 33 HB3 -0.08 -0.06 0.13 -0.04 1.99 1.94 3minB1 GLU 33 HG2 -0.04 0.01 -0.04 -0.04 2.34 2.23 3minB1 GLU 33 HG3 -0.01 0.09 -0.31 -0.04 2.34 2.07 3minB1 LYS 34 H -0.03 0.06 -0.16 -0.55 8.42 7.73 3minB1 LYS 34 HA 0.03 0.06 0.36 -0.75 4.32 4.02 3minB1 LYS 34 HB2 0.02 -0.03 -0.02 -0.04 1.87 1.80 3minB1 LYS 34 HB3 0.01 -0.04 -0.03 -0.04 1.79 1.69 3minB1 LYS 34 HG2 0.07 0.25 -0.09 -0.04 1.46 1.65 3minB1 LYS 34 HG3 0.07 -0.04 0.03 -0.04 1.46 1.49 3minB1 LYS 34 HD2 0.03 -0.02 -0.01 -0.04 1.69 1.65 3minB1 LYS 34 HD3 0.03 -0.04 -0.03 -0.04 1.68 1.59 3minB1 LYS 34 HE2 0.04 -0.01 -0.02 -0.04 2.99 2.96 3minB1 LYS 34 HE3 0.05 -0.00 -0.01 -0.04 2.99 2.98 3minB1 TYR 35 H 0.23 0.08 0.14 -0.55 8.29 8.19 3minB1 TYR 35 HA 0.00 0.11 0.50 -0.75 4.56 4.43 3minB1 TYR 35 HB2 0.02 -0.04 0.12 -0.04 3.06 3.12 3minB1 TYR 35 HB3 0.02 -0.01 -0.01 -0.04 2.98 2.94 3minB1 TYR 35 HD2 0.01 -0.02 0.06 -0.04 7.15 7.16 3minB1 TYR 35 HE2 0.00 -0.00 0.01 -0.04 6.85 6.82 3minB1 PRO 36 HA 0.04 0.09 0.52 -0.51 4.44 4.59 3minB1 PRO 36 HB2 0.05 -0.12 0.07 -0.04 2.28 2.24 3minB1 PRO 36 HB3 0.03 0.04 0.11 -0.04 2.02 2.16 3minB1 PRO 36 HG2 0.02 0.04 0.09 -0.04 2.03 2.14 3minB1 PRO 36 HG3 0.00 0.14 0.09 -0.04 2.03 2.21 3minB1 PRO 36 HD2 0.13 0.04 0.22 -0.04 3.68 4.02 3minB1 PRO 36 HD3 -0.02 0.25 0.25 -0.04 3.65 4.09 3minB1 GLN 37 H 0.04 0.20 0.17 -0.55 8.47 8.35 3minB1 GLN 37 HA 0.06 0.10 0.27 -0.75 4.36 4.04 3minB1 GLN 37 HB2 0.04 0.06 0.17 -0.04 2.15 2.37 3minB1 GLN 37 HB3 0.04 -0.01 0.12 -0.04 2.02 2.13 3minB1 GLN 37 HG2 0.04 0.05 0.02 -0.04 2.40 2.47 3minB1 GLN 37 HG3 0.05 -0.01 -0.07 -0.04 2.39 2.31 3minB1 GLN 37 HE21 0.03 0.03 0.00 -0.04 6.97 7.00 3minB1 GLN 37 HE22 0.04 0.00 0.04 -0.04 7.69 7.73 3minB1 ASP 38 H 0.04 0.09 -0.24 -0.55 8.40 7.75 3minB1 ASP 38 HA 0.04 0.09 0.34 -0.75 4.63 4.35 3minB1 ASP 38 HB2 0.03 0.01 0.01 -0.04 2.71 2.72 3minB1 ASP 38 HB3 0.03 0.06 0.05 -0.04 2.70 2.80 3minB1 LYS 39 H 0.06 0.33 -0.25 -0.55 8.42 8.01 3minB1 LYS 39 HA 0.04 0.06 0.49 -0.75 4.32 4.15 3minB1 LYS 39 HB2 0.09 -0.04 0.09 -0.04 1.87 1.96 3minB1 LYS 39 HB3 0.13 0.18 0.10 -0.04 1.79 2.15 3minB1 LYS 39 HG2 0.16 0.01 0.00 -0.04 1.46 1.59 3minB1 LYS 39 HG3 -0.02 0.00 -0.17 -0.04 1.46 1.23 3minB1 LYS 39 HD2 0.00 -0.04 0.10 -0.04 1.69 1.71 3minB1 LYS 39 HD3 0.03 0.00 0.02 -0.04 1.68 1.69 3minB1 LYS 39 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.94 3minB1 LYS 39 HE3 -0.09 -0.01 -0.03 -0.04 2.99 2.83 3minB1 ILE 40 H 0.07 0.40 -0.17 -0.55 8.25 8.00 3minB1 ILE 40 HA 0.05 0.00 0.33 -0.75 4.18 3.81 3minB1 ILE 40 HB 0.07 0.12 0.15 -0.04 1.89 2.18 3minB1 ILE 40 HG12 0.05 -0.04 -0.04 -0.04 1.49 1.43 3minB1 ILE 40 HG13 0.10 0.03 -0.19 -0.04 1.21 1.11 3minB1 ILE 40 HG23 0.07 0.00 -0.11 -0.04 0.93 0.84 3minB1 ILE 40 HD13 0.07 -0.01 -0.09 -0.04 0.88 0.81 3minB1 ASP 41 H 0.08 0.69 -0.03 -0.55 8.40 8.59 3minB1 ASP 41 HA 0.17 0.04 0.35 -0.75 4.63 4.43 3minB1 ASP 41 HB2 0.06 0.04 0.13 -0.04 2.71 2.90 3minB1 ASP 41 HB3 0.07 0.01 0.03 -0.04 2.70 2.77 3minB1 GLU 42 H 0.06 0.48 -0.24 -0.55 8.60 8.35 3minB1 GLU 42 HA 0.05 -0.01 0.36 -0.75 4.29 3.94 3minB1 GLU 42 HB2 0.03 0.07 0.19 -0.04 2.09 2.33 3minB1 GLU 42 HB3 0.03 0.14 0.23 -0.04 1.99 2.34 3minB1 GLU 42 HG2 0.01 -0.05 -0.07 -0.04 2.34 2.20 3minB1 GLU 42 HG3 -0.00 -0.03 0.04 -0.04 2.34 2.31 3minB1 VAL 43 H 0.08 0.61 -0.09 -0.55 8.24 8.29 3minB1 VAL 43 HA 0.25 -0.02 0.42 -0.75 4.13 4.03 3minB1 VAL 43 HB 0.10 0.11 0.14 -0.04 2.12 2.43 3minB1 VAL 43 HG13 0.23 -0.02 -0.05 -0.04 0.97 1.09 3minB1 VAL 43 HG23 -0.01 0.03 0.02 -0.04 0.95 0.95 3minB1 PHE 44 H 0.22 0.65 -0.08 -0.55 8.34 8.58 3minB1 PHE 44 HA -0.05 -0.02 0.36 -0.75 4.62 4.15 3minB1 PHE 44 HB2 0.09 -0.05 0.05 -0.04 3.15 3.19 3minB1 PHE 44 HB3 0.04 0.11 0.15 -0.04 3.06 3.31 3minB1 PHE 44 HD2 -0.02 -0.03 -0.08 -0.04 7.28 7.11 3minB1 PHE 44 HE2 0.03 -0.01 -0.14 -0.04 7.38 7.22 3minB1 PHE 44 HZ 0.27 0.26 -0.04 -0.04 7.32 7.77 3minB1 GLN 45 H 0.05 0.66 -0.04 -0.55 8.47 8.59 3minB1 GLN 45 HA -0.45 0.06 0.43 -0.75 4.36 3.64 3minB1 GLN 45 HB2 -0.01 0.08 0.17 -0.04 2.15 2.35 3minB1 GLN 45 HB3 -0.10 -0.06 0.05 -0.04 2.02 1.87 3minB1 GLN 45 HG2 0.07 0.14 0.06 -0.04 2.40 2.63 3minB1 GLN 45 HG3 -0.00 -0.07 0.01 -0.04 2.39 2.29 3minB1 GLN 45 HE21 -0.19 0.06 0.03 -0.04 6.97 6.84 3minB1 GLN 45 HE22 -0.16 -0.05 0.04 -0.04 7.69 7.47 3minB1 TRP 46 H 0.11 0.55 -0.16 -0.55 7.97 7.92 3minB1 TRP 46 HA -0.15 -0.06 0.44 -0.75 4.62 4.09 3minB1 TRP 46 HB2 -0.07 0.00 0.12 -0.04 3.23 3.24 3minB1 TRP 46 HB3 -0.11 0.13 0.21 -0.04 3.23 3.43 3minB1 TRP 46 HD1 -0.02 -0.02 0.07 -0.04 7.22 7.21 3minB1 TRP 46 HE1 0.06 -0.06 -0.05 -0.04 10.20 10.10 3minB1 TRP 46 HE3 -0.04 0.09 0.01 -0.04 7.59 7.60 3minB1 TRP 46 HZ2 0.12 -0.01 -0.07 -0.04 7.44 7.43 3minB1 TRP 46 HZ3 0.16 -0.01 -0.04 -0.04 7.13 7.20 3minB1 TRP 46 HH2 0.17 -0.01 -0.04 -0.04 7.19 7.26 3minB1 THR 47 H -0.44 0.55 -0.20 -0.55 8.28 7.64 3minB1 THR 47 HA -1.86 -0.05 0.44 -0.75 4.39 2.16 3minB1 THR 47 HB -0.94 -0.08 0.09 -0.04 4.32 3.36 3minB1 THR 47 HG23 -0.68 0.02 0.00 -0.04 1.22 0.52 3minB1 THR 48 H -0.73 0.42 -0.44 -0.55 8.28 6.98 3minB1 THR 48 HA -0.88 0.12 0.72 -0.75 4.39 3.59 3minB1 THR 48 HB -1.19 -0.01 0.12 -0.04 4.32 3.20 3minB1 THR 48 HG23 -1.85 0.07 -0.02 -0.04 1.22 -0.63 3minB1 THR 49 H -0.41 0.36 -0.18 -0.55 8.28 7.51 3minB1 THR 49 HA -0.16 0.19 0.36 -0.75 4.39 4.03 3minB1 THR 49 HB -0.04 -0.14 0.18 -0.04 4.32 4.28 3minB1 THR 49 HG23 -0.07 0.08 0.08 -0.04 1.22 1.27 3minB1 LYS 50 H -0.05 0.19 0.18 -0.55 8.42 8.18 3minB1 LYS 50 HA -0.05 0.15 0.47 -0.75 4.32 4.15 3minB1 LYS 50 HB2 -0.03 0.06 0.17 -0.04 1.87 2.03 3minB1 LYS 50 HB3 -0.01 -0.02 0.02 -0.04 1.79 1.73 3minB1 LYS 50 HG2 -0.04 0.09 0.04 -0.04 1.46 1.51 3minB1 LYS 50 HG3 -0.02 0.03 0.03 -0.04 1.46 1.45 3minB1 LYS 50 HD2 -0.03 -0.04 -0.02 -0.04 1.69 1.56 3minB1 LYS 50 HD3 -0.05 -0.08 0.10 -0.04 1.68 1.61 3minB1 LYS 50 HE2 -0.09 -0.02 -0.04 -0.04 2.99 2.80 3minB1 LYS 50 HE3 -0.08 0.07 -0.03 -0.04 2.99 2.91 3minB1 GLU 51 H 0.01 0.08 -0.16 -0.55 8.60 7.98 3minB1 GLU 51 HA 0.05 0.08 0.35 -0.75 4.29 4.02 3minB1 GLU 51 HB2 0.19 0.00 0.12 -0.04 2.09 2.37 3minB1 GLU 51 HB3 0.25 0.03 0.01 -0.04 1.99 2.23 3minB1 GLU 51 HG2 0.13 0.04 0.03 -0.04 2.34 2.50 3minB1 GLU 51 HG3 0.08 0.03 0.02 -0.04 2.34 2.43 3minB1 TYR 52 H -0.13 0.17 -0.15 -0.55 8.29 7.63 3minB1 TYR 52 HA -0.38 -0.02 0.31 -0.75 4.56 3.72 3minB1 TYR 52 HB2 -1.29 0.22 0.12 -0.04 3.06 2.07 3minB1 TYR 52 HB3 -0.52 0.20 0.04 -0.04 2.98 2.66 3minB1 TYR 52 HD2 -1.39 0.05 -0.09 -0.04 7.15 5.68 3minB1 TYR 52 HE2 -0.17 -0.02 -0.03 -0.04 6.85 6.59 3minB1 GLN 53 H -0.03 0.49 -0.32 -0.55 8.47 8.06 3minB1 GLN 53 HA 0.06 -0.03 0.34 -0.75 4.36 3.98 3minB1 GLN 53 HB2 -0.00 0.12 0.05 -0.04 2.15 2.27 3minB1 GLN 53 HB3 -0.03 0.12 0.14 -0.04 2.02 2.22 3minB1 GLN 53 HG2 -0.12 -0.00 -0.23 -0.04 2.40 2.01 3minB1 GLN 53 HG3 0.18 -0.08 0.01 -0.04 2.39 2.47 3minB1 GLN 53 HE21 -0.17 0.05 -0.09 -0.04 6.97 6.72 3minB1 GLN 53 HE22 -0.29 -0.02 -0.08 -0.04 7.69 7.25 3minB1 GLU 54 H -0.01 0.52 -0.23 -0.55 8.60 8.34 3minB1 GLU 54 HA 0.03 0.00 0.35 -0.75 4.29 3.92 3minB1 GLU 54 HB2 0.03 0.16 0.24 -0.04 2.09 2.47 3minB1 GLU 54 HB3 0.03 -0.07 0.04 -0.04 1.99 1.95 3minB1 GLU 54 HG2 -0.01 -0.04 0.03 -0.04 2.34 2.27 3minB1 GLU 54 HG3 -0.01 0.25 0.08 -0.04 2.34 2.61 3minB1 LEU 55 H -0.02 0.48 -0.07 -0.55 8.37 8.21 3minB1 LEU 55 HA 0.01 -0.01 0.32 -0.75 4.35 3.92 3minB1 LEU 55 HB2 -0.13 0.18 0.19 -0.04 1.64 1.84 3minB1 LEU 55 HB3 -0.05 -0.07 0.00 -0.04 1.64 1.49 3minB1 LEU 55 HG 0.09 -0.05 0.01 -0.04 1.64 1.65 3minB1 LEU 55 HD13 0.09 0.05 -0.01 -0.04 0.93 1.02 3minB1 LEU 55 HD23 0.32 -0.01 -0.05 -0.04 0.89 1.11 3minB1 ASN 56 H -0.20 0.72 -0.08 -0.55 8.53 8.42 3minB1 ASN 56 HA -0.17 -0.08 0.34 -0.75 4.76 4.10 3minB1 ASN 56 HB2 -0.52 0.04 0.04 -0.04 2.88 2.39 3minB1 ASN 56 HB3 0.00 0.17 0.18 -0.04 2.79 3.10 3minB1 ASN 56 HD21 -0.21 0.20 -0.14 -0.04 7.03 6.85 3minB1 ASN 56 HD22 -0.07 0.04 -0.01 -0.04 7.74 7.66 3minB1 PHE 57 H 0.28 0.65 -0.16 -0.55 8.34 8.55 3minB1 PHE 57 HA 0.11 -0.01 0.43 -0.75 4.62 4.40 3minB1 PHE 57 HB2 -0.02 0.20 0.16 -0.04 3.15 3.45 3minB1 PHE 57 HB3 -0.03 -0.05 0.10 -0.04 3.06 3.03 3minB1 PHE 57 HD2 -0.07 0.14 0.07 -0.04 7.28 7.37 3minB1 PHE 57 HE2 -0.15 0.00 0.00 -0.04 7.38 7.19 3minB1 PHE 57 HZ -0.42 -0.04 -0.13 -0.04 7.32 6.70 3minB1 GLN 58 H 0.08 0.39 -0.49 -0.55 8.47 7.90 3minB1 GLN 58 HA 0.07 0.09 0.62 -0.75 4.36 4.39 3minB1 GLN 58 HB2 0.04 0.17 0.13 -0.04 2.15 2.44 3minB1 GLN 58 HB3 0.03 -0.13 0.09 -0.04 2.02 1.98 3minB1 GLN 58 HG2 0.05 -0.08 0.01 -0.04 2.40 2.34 3minB1 GLN 58 HG3 0.07 0.12 -0.05 -0.04 2.39 2.49 3minB1 GLN 58 HE21 0.03 -0.07 -0.08 -0.04 6.97 6.80 3minB1 GLN 58 HE22 0.03 -0.01 -0.05 -0.04 7.69 7.63 3minB1 ARG 59 H 0.05 0.37 -0.20 -0.55 8.46 8.12 3minB1 ARG 59 HA 0.00 -0.14 0.45 -0.75 4.34 3.89 3minB1 ARG 59 HB2 0.02 0.19 0.16 -0.04 1.90 2.23 3minB1 ARG 59 HB3 -0.02 -0.00 -0.03 -0.04 1.80 1.71 3minB1 ARG 59 HG2 -0.06 -0.19 0.09 -0.04 1.67 1.46 3minB1 ARG 59 HG3 -0.05 0.05 0.10 -0.04 1.67 1.72 3minB1 ARG 59 HD2 -0.14 -0.11 -0.01 -0.04 3.22 2.93 3minB1 ARG 59 HD3 -0.17 0.21 0.13 -0.04 3.22 3.35 3minB1 GLU 60 H 0.00 -0.15 0.28 -0.55 8.60 8.18 3minB1 GLU 60 HA 0.02 0.26 0.89 -0.75 4.29 4.70 3minB1 GLU 60 HB2 0.01 -0.09 0.13 -0.04 2.09 2.10 3minB1 GLU 60 HB3 0.01 -0.03 0.05 -0.04 1.99 1.98 3minB1 GLU 60 HG2 0.02 0.01 0.01 -0.04 2.34 2.34 3minB1 GLU 60 HG3 0.02 0.31 -0.14 -0.04 2.34 2.49 3minB1 ALA 61 H -0.01 -0.10 0.22 -0.55 8.40 7.96 3minB1 ALA 61 HA 0.00 0.29 1.04 -0.75 4.34 4.92 3minB1 ALA 61 HB3 -0.01 -0.00 0.05 -0.04 1.41 1.41 3minB1 LEU 62 H -0.03 -0.04 0.11 -0.55 8.37 7.87 3minB1 LEU 62 HA -0.05 0.10 0.57 -0.75 4.35 4.22 3minB1 LEU 62 HB2 -0.06 -0.01 0.06 -0.04 1.64 1.59 3minB1 LEU 62 HB3 -0.07 -0.01 0.13 -0.04 1.64 1.64 3minB1 LEU 62 HG -0.14 -0.02 -0.37 -0.04 1.64 1.07 3minB1 LEU 62 HD13 -0.10 -0.00 -0.01 -0.04 0.93 0.78 3minB1 LEU 62 HD23 -0.12 0.01 -0.06 -0.04 0.89 0.68 3minB1 THR 63 H -0.06 0.22 0.18 -0.55 8.28 8.07 3minB1 THR 63 HA -0.07 0.16 0.66 -0.75 4.39 4.38 3minB1 THR 63 HB -0.01 -0.02 0.09 -0.04 4.32 4.34 3minB1 THR 63 HG23 0.09 -0.03 -0.18 -0.04 1.22 1.06 3minB1 VAL 64 H -0.13 0.26 -0.01 -0.55 8.24 7.80 3minB1 VAL 64 HA -0.18 0.17 0.87 -0.75 4.13 4.23 3minB1 VAL 64 HB -0.21 -0.05 0.06 -0.04 2.12 1.87 3minB1 VAL 64 HG13 -0.59 0.02 -0.08 -0.04 0.97 0.28 3minB1 VAL 64 HG23 -0.33 0.03 -0.24 -0.04 0.95 0.37 3minB1 ASN 65 H -0.14 0.19 0.06 -0.55 8.53 8.10 3minB1 ASN 65 HA -0.16 0.10 0.38 -0.75 4.76 4.33 3minB1 ASN 65 HB2 0.04 -0.02 -0.06 -0.04 2.88 2.80 3minB1 ASN 65 HB3 -0.06 0.01 0.12 -0.04 2.79 2.83 3minB1 ASN 65 HD21 0.11 0.07 -0.07 -0.04 7.03 7.09 3minB1 ASN 65 HD22 0.31 0.01 -0.15 -0.04 7.74 7.87 3minB1 PRO 66 HA 0.18 0.07 0.65 -0.51 4.44 4.82 3minB1 PRO 66 HB2 -0.17 0.01 0.01 -0.04 2.28 2.09 3minB1 PRO 66 HB3 0.00 0.08 -0.01 -0.04 2.02 2.05 3minB1 PRO 66 HG2 -0.15 0.06 0.07 -0.04 2.03 1.96 3minB1 PRO 66 HG3 -0.10 0.08 0.01 -0.04 2.03 1.98 3minB1 PRO 66 HD2 -0.16 0.09 0.18 -0.04 3.68 3.75 3minB1 PRO 66 HD3 -0.08 0.11 -0.10 -0.04 3.65 3.53 3minB1 ALA 67 H 0.26 0.18 0.08 -0.55 8.40 8.36 3minB1 ALA 67 HA 0.07 0.24 0.89 -0.75 4.34 4.79 3minB1 ALA 67 HB3 0.12 -0.01 0.15 -0.04 1.41 1.63 3minB1 LYS 68 H -0.06 0.45 -0.13 -0.55 8.42 8.12 3minB1 LYS 68 HA 0.12 0.02 0.43 -0.75 4.32 4.13 3minB1 LYS 68 HB2 0.04 -0.01 0.14 -0.04 1.87 1.99 3minB1 LYS 68 HB3 -0.02 0.03 0.04 -0.04 1.79 1.80 3minB1 LYS 68 HG2 -0.60 -0.12 -0.21 -0.04 1.46 0.48 3minB1 LYS 68 HG3 -0.23 0.02 -0.20 -0.04 1.46 1.02 3minB1 LYS 68 HD2 -0.12 0.09 -0.08 -0.04 1.69 1.53 3minB1 LYS 68 HD3 -0.18 -0.03 -0.13 -0.04 1.68 1.30 3minB1 LYS 68 HE2 -0.87 0.00 -0.12 -0.04 2.99 1.96 3minB1 LYS 68 HE3 -0.30 -0.03 -0.09 -0.04 2.99 2.53 3minB1 ALA 69 H 0.09 0.03 0.19 -0.55 8.40 8.16 3minB1 ALA 69 HA -0.09 0.27 0.78 -0.75 4.34 4.54 3minB1 ALA 69 HB3 -0.17 0.00 0.04 -0.04 1.41 1.25 3minB1 CYS 70 H -0.00 0.16 0.17 -0.55 8.50 8.28 3minB1 CYS 70 HA 0.02 0.29 0.48 -0.75 4.58 4.62 3minB1 CYS 70 HB2 0.03 -0.02 0.17 -0.04 2.97 3.11 3minB1 CYS 70 HB3 0.03 0.11 0.09 -0.04 2.97 3.16 3minB1 GLN 71 H -0.01 0.30 -0.10 -0.55 8.47 8.12 3minB1 GLN 71 HA 0.02 -0.02 0.12 -0.75 4.36 3.72 3minB1 GLN 71 HB2 -0.04 0.08 -0.35 -0.04 2.15 1.80 3minB1 GLN 71 HB3 -0.01 -0.04 -0.16 -0.04 2.02 1.76 3minB1 GLN 71 HG2 -0.02 0.03 -0.01 -0.04 2.40 2.36 3minB1 GLN 71 HG3 -0.05 0.28 -0.16 -0.04 2.39 2.42 3minB1 GLN 71 HE21 -0.03 -0.04 -0.03 -0.04 6.97 6.83 3minB1 GLN 71 HE22 -0.05 0.56 0.08 -0.04 7.69 8.24 3minB1 PRO 72 HA -0.09 0.03 0.43 -0.51 4.44 4.30 3minB1 PRO 72 HB2 -0.26 0.02 -0.02 -0.04 2.28 1.98 3minB1 PRO 72 HB3 0.00 0.11 0.16 -0.04 2.02 2.26 3minB1 PRO 72 HG2 0.12 -0.02 0.02 -0.04 2.03 2.11 3minB1 PRO 72 HG3 0.18 0.02 0.17 -0.04 2.03 2.37 3minB1 PRO 72 HD2 0.02 -0.09 -0.07 -0.04 3.68 3.50 3minB1 PRO 72 HD3 -0.00 0.59 0.22 -0.04 3.65 4.41 3minB1 LEU 73 H -0.24 0.30 -0.31 -0.55 8.37 7.58 3minB1 LEU 73 HA -0.48 0.08 0.30 -0.75 4.35 3.49 3minB1 LEU 73 HB2 -0.09 -0.06 0.11 -0.04 1.64 1.56 3minB1 LEU 73 HB3 0.08 -0.00 0.11 -0.04 1.64 1.79 3minB1 LEU 73 HG 0.15 0.02 -0.13 -0.04 1.64 1.64 3minB1 LEU 73 HD13 -0.29 0.02 0.03 -0.04 0.93 0.64 3minB1 LEU 73 HD23 0.16 -0.02 -0.06 -0.04 0.89 0.93 3minB1 GLY 74 H 0.18 0.27 -0.05 -0.55 8.43 8.29 3minB1 GLY 74 HA2 0.87 0.02 0.32 -0.51 4.01 4.70 3minB1 GLY 74 HA3 0.48 0.28 0.33 -0.51 4.01 4.60 3minB1 ALA 75 H 0.08 0.28 -0.22 -0.55 8.40 7.99 3minB1 ALA 75 HA -0.05 0.10 0.31 -0.75 4.34 3.94 3minB1 ALA 75 HB3 -0.02 0.02 0.02 -0.04 1.41 1.39 3minB1 VAL 76 H 0.02 0.50 -0.29 -0.55 8.24 7.93 3minB1 VAL 76 HA 0.06 0.05 0.40 -0.75 4.13 3.88 3minB1 VAL 76 HB 0.19 0.13 0.09 -0.04 2.12 2.49 3minB1 VAL 76 HG13 0.21 0.01 -0.15 -0.04 0.97 0.99 3minB1 VAL 76 HG23 0.00 0.01 -0.10 -0.04 0.95 0.83 3minB1 LEU 77 H 0.25 0.33 -0.12 -0.55 8.37 8.28 3minB1 LEU 77 HA -0.11 0.09 0.35 -0.75 4.35 3.93 3minB1 LEU 77 HB2 -0.07 -0.00 0.08 -0.04 1.64 1.61 3minB1 LEU 77 HB3 0.23 -0.00 0.10 -0.04 1.64 1.92 3minB1 LEU 77 HG 0.07 0.04 -0.14 -0.04 1.64 1.58 3minB1 LEU 77 HD13 -0.56 0.03 -0.00 -0.04 0.93 0.36 3minB1 LEU 77 HD23 -0.70 -0.00 -0.08 -0.04 0.89 0.06 3minB1 CYS 78 H -0.15 0.47 -0.26 -0.55 8.50 8.01 3minB1 CYS 78 HA -0.34 0.01 0.37 -0.75 4.58 3.88 3minB1 CYS 78 HB2 -1.77 -0.09 0.10 -0.04 2.97 1.18 3minB1 CYS 78 HB3 -0.45 0.11 0.14 -0.04 2.97 2.73 3minB1 ALA 79 H -0.07 0.51 -0.13 -0.55 8.40 8.16 3minB1 ALA 79 HA 0.09 -0.02 0.14 -0.75 4.34 3.79 3minB1 ALA 79 HB3 0.01 0.02 0.05 -0.04 1.41 1.45 3minB1 LEU 80 H 0.03 0.48 -0.26 -0.55 8.37 8.07 3minB1 LEU 80 HA 0.05 0.10 0.40 -0.75 4.35 4.15 3minB1 LEU 80 HB2 -0.03 0.20 0.16 -0.04 1.64 1.94 3minB1 LEU 80 HB3 -0.10 -0.02 -0.00 -0.04 1.64 1.47 3minB1 LEU 80 HG -0.10 -0.00 0.05 -0.04 1.64 1.54 3minB1 LEU 80 HD13 0.03 -0.01 0.12 -0.04 0.93 1.03 3minB1 LEU 80 HD23 -0.10 -0.04 -0.07 -0.04 0.89 0.64 3minB1 GLY 81 H 0.02 0.55 -0.42 -0.55 8.43 8.03 3minB1 GLY 81 HA2 -0.18 0.02 0.15 -0.51 4.01 3.50 3minB1 GLY 81 HA3 -0.19 -0.10 0.15 -0.51 4.01 3.36 3minB1 PHE 82 H 0.21 0.60 -0.27 -0.55 8.34 8.32 3minB1 PHE 82 HA -0.03 -0.03 1.06 -0.75 4.62 4.87 3minB1 PHE 82 HB2 -0.04 0.13 0.01 -0.04 3.15 3.21 3minB1 PHE 82 HB3 -0.06 0.05 -0.03 -0.04 3.06 2.98 3minB1 PHE 82 HD2 -0.07 0.16 -0.10 -0.04 7.28 7.23 3minB1 PHE 82 HE2 -0.03 -0.01 -0.18 -0.04 7.38 7.11 3minB1 PHE 82 HZ 0.08 -0.01 -0.18 -0.04 7.32 7.17 3minB1 GLU 83 H 0.06 0.56 0.03 -0.55 8.60 8.71 3minB1 GLU 83 HA -0.01 0.21 0.35 -0.75 4.29 4.09 3minB1 GLU 83 HB2 -0.02 0.04 -0.31 -0.04 2.09 1.76 3minB1 GLU 83 HB3 -0.02 -0.14 0.06 -0.04 1.99 1.85 3minB1 GLU 83 HG2 -0.05 0.01 -0.26 -0.04 2.34 2.01 3minB1 GLU 83 HG3 -0.02 0.25 0.01 -0.04 2.34 2.53 3minB1 LYS 84 H -0.02 0.15 0.16 -0.55 8.42 8.15 3minB1 LYS 84 HA -0.42 0.03 0.36 -0.75 4.32 3.54 3minB1 LYS 84 HB2 -0.20 0.07 -0.09 -0.04 1.87 1.61 3minB1 LYS 84 HB3 -0.55 -0.02 0.28 -0.04 1.79 1.47 3minB1 LYS 84 HG2 -0.13 0.01 0.03 -0.04 1.46 1.33 3minB1 LYS 84 HG3 -0.08 -0.05 -0.07 -0.04 1.46 1.23 3minB1 LYS 84 HD2 -0.10 -0.01 -0.01 -0.04 1.69 1.54 3minB1 LYS 84 HD3 -0.10 0.09 0.03 -0.04 1.68 1.66 3minB1 LYS 84 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.94 3minB1 LYS 84 HE3 -0.03 -0.04 -0.03 -0.04 2.99 2.85 3minB1 THR 85 H 0.04 0.34 -0.12 -0.55 8.28 7.98 3minB1 THR 85 HA -0.06 0.27 1.19 -0.75 4.39 5.04 3minB1 THR 85 HB -0.03 -0.05 -0.24 -0.04 4.32 3.97 3minB1 THR 85 HG23 0.04 0.07 -0.48 -0.04 1.22 0.82 3minB1 MET 86 H 0.11 0.55 0.23 -0.55 8.47 8.82 3minB1 MET 86 HA 0.21 0.23 0.77 -0.75 4.52 4.98 3minB1 MET 86 HB2 0.30 0.07 -0.06 -0.04 2.15 2.42 3minB1 MET 86 HB3 0.22 -0.04 0.10 -0.04 2.03 2.27 3minB1 MET 86 HG2 0.19 -0.06 -0.12 -0.04 2.63 2.60 3minB1 MET 86 HG3 0.18 0.03 -0.34 -0.04 2.56 2.39 3minB1 MET 86 HE3 0.03 0.01 -0.11 -0.04 2.10 1.98 3minB1 PRO 87 HA 0.10 0.21 0.75 -0.51 4.44 4.99 3minB1 PRO 87 HB2 0.11 -0.12 -0.00 -0.04 2.28 2.23 3minB1 PRO 87 HB3 0.08 0.02 0.13 -0.04 2.02 2.21 3minB1 PRO 87 HG2 0.10 0.05 0.32 -0.04 2.03 2.46 3minB1 PRO 87 HG3 0.09 0.08 0.12 -0.04 2.03 2.28 3minB1 PRO 87 HD2 0.13 0.22 0.21 -0.04 3.68 4.20 3minB1 PRO 87 HD3 0.10 0.17 -0.22 -0.04 3.65 3.66 3minB1 TYR 88 H 0.20 0.76 0.25 -0.55 8.29 8.95 3minB1 TYR 88 HA 0.08 0.14 0.66 -0.75 4.56 4.69 3minB1 TYR 88 HB2 0.08 0.11 -0.33 -0.04 3.06 2.88 3minB1 TYR 88 HB3 0.06 0.02 -0.19 -0.04 2.98 2.83 3minB1 TYR 88 HD2 0.09 -0.02 -0.42 -0.04 7.15 6.75 3minB1 TYR 88 HE2 0.12 -0.03 -0.39 -0.04 6.85 6.50 3minB1 VAL 89 H -0.00 0.65 0.19 -0.55 8.24 8.53 3minB1 VAL 89 HA 0.19 0.10 0.74 -0.75 4.13 4.41 3minB1 VAL 89 HB 0.16 -0.04 0.00 -0.04 2.12 2.21 3minB1 VAL 89 HG13 0.23 -0.05 -0.36 -0.04 0.97 0.74 3minB1 VAL 89 HG23 0.21 0.03 -0.28 -0.04 0.95 0.86 3minB1 HIS 90 H 0.29 0.83 0.21 -0.55 8.41 9.19 3minB1 HIS 90 HA 0.12 -0.00 0.65 -0.75 4.63 4.64 3minB1 HIS 90 HB2 0.26 0.10 0.06 -0.04 3.26 3.64 3minB1 HIS 90 HB3 0.08 0.11 0.27 -0.04 3.20 3.61 3minB1 HIS 90 HD2 0.03 -0.07 -0.08 -0.04 6.97 6.81 3minB1 HIS 90 HE1 0.28 0.15 -0.06 -0.04 7.75 8.09 3minB1 GLY 91 H -0.16 0.26 0.17 -0.55 8.43 8.15 3minB1 GLY 91 HA2 -0.15 0.06 0.27 -0.51 4.01 3.68 3minB1 GLY 91 HA3 -0.02 -0.04 0.79 -0.51 4.01 4.23 3minB1 SER 92 H -0.01 0.03 0.16 -0.55 8.46 8.10 3minB1 SER 92 HA -0.05 0.27 0.62 -0.75 4.49 4.58 3minB1 SER 92 HB2 -0.03 -0.09 0.08 -0.04 3.95 3.87 3minB1 SER 92 HB3 -0.03 0.13 0.11 -0.04 3.93 4.10 3minB1 GLN 93 H -0.06 0.27 0.21 -0.55 8.47 8.34 3minB1 GLN 93 HA -0.08 0.06 0.31 -0.75 4.36 3.89 3minB1 GLN 93 HB2 -0.08 0.10 0.08 -0.04 2.15 2.21 3minB1 GLN 93 HB3 -0.07 -0.03 0.15 -0.04 2.02 2.03 3minB1 GLN 93 HG2 -0.07 -0.08 0.12 -0.04 2.40 2.33 3minB1 GLN 93 HG3 -0.09 0.05 -0.13 -0.04 2.39 2.17 3minB1 GLN 93 HE21 -0.05 0.08 -0.01 -0.04 6.97 6.95 3minB1 GLN 93 HE22 -0.06 -0.03 -0.02 -0.04 7.69 7.54 3minB1 GLY 94 H -0.10 0.10 -0.15 -0.55 8.43 7.72 3minB1 GLY 94 HA2 -0.25 0.14 0.38 -0.51 4.01 3.77 3minB1 GLY 94 HA3 -0.17 0.08 0.28 -0.51 4.01 3.69 3minB1 CYS 95 H -0.15 0.17 -0.32 -0.55 8.50 7.66 3minB1 CYS 95 HA -0.36 0.07 0.35 -0.75 4.58 3.89 3minB1 CYS 95 HB2 -0.14 0.12 0.07 -0.04 2.97 2.99 3minB1 CYS 95 HB3 -0.37 -0.01 0.00 -0.04 2.97 2.56 3minB1 VAL 96 H -0.20 0.18 -0.17 -0.55 8.24 7.49 3minB1 VAL 96 HA -0.02 0.01 0.28 -0.75 4.13 3.65 3minB1 VAL 96 HB -0.07 0.08 0.06 -0.04 2.12 2.15 3minB1 VAL 96 HG13 0.03 0.01 -0.30 -0.04 0.97 0.67 3minB1 VAL 96 HG23 0.08 -0.01 -0.24 -0.04 0.95 0.74 3minB1 ALA 97 H -0.19 0.37 -0.16 -0.55 8.40 7.88 3minB1 ALA 97 HA -0.07 0.07 0.34 -0.75 4.34 3.93 3minB1 ALA 97 HB3 -0.23 0.03 0.10 -0.04 1.41 1.26 3minB1 TYR 98 H -0.25 0.37 -0.30 -0.55 8.29 7.56 3minB1 TYR 98 HA -0.05 0.06 0.51 -0.75 4.56 4.32 3minB1 TYR 98 HB2 -0.36 0.10 0.21 -0.04 3.06 2.97 3minB1 TYR 98 HB3 -0.16 -0.08 -0.01 -0.04 2.98 2.69 3minB1 TYR 98 HD2 -0.10 -0.05 -0.04 -0.04 7.15 6.92 3minB1 TYR 98 HE2 -0.05 -0.01 -0.03 -0.04 6.85 6.72 3minB1 PHE 99 H -0.30 0.55 0.05 -0.55 8.34 8.09 3minB1 PHE 99 HA 0.01 -0.05 0.36 -0.75 4.62 4.19 3minB1 PHE 99 HB2 0.11 0.10 0.05 -0.04 3.15 3.36 3minB1 PHE 99 HB3 0.13 0.00 -0.04 -0.04 3.06 3.11 3minB1 PHE 99 HD2 0.03 0.03 -0.13 -0.04 7.28 7.17 3minB1 PHE 99 HE2 0.03 -0.06 -0.13 -0.04 7.38 7.18 3minB1 PHE 99 HZ 0.04 -0.09 -0.06 -0.04 7.32 7.18 3minB1 ARG 100 H 0.20 0.62 -0.10 -0.55 8.46 8.62 3minB1 ARG 100 HA 0.28 0.05 0.39 -0.75 4.34 4.31 3minB1 ARG 100 HB2 0.08 0.05 0.15 -0.04 1.90 2.14 3minB1 ARG 100 HB3 0.10 0.04 0.07 -0.04 1.80 1.97 3minB1 ARG 100 HG2 0.18 -0.09 -0.10 -0.04 1.67 1.62 3minB1 ARG 100 HG3 0.10 0.07 -0.04 -0.04 1.67 1.77 3minB1 ARG 100 HD2 0.06 0.47 0.18 -0.04 3.22 3.89 3minB1 ARG 100 HD3 0.05 -0.06 0.04 -0.04 3.22 3.21 3minB1 SER 101 H 0.13 0.50 -0.09 -0.55 8.46 8.46 3minB1 SER 101 HA 0.09 0.03 0.36 -0.75 4.49 4.22 3minB1 SER 101 HB2 0.16 0.03 0.19 -0.04 3.95 4.28 3minB1 SER 101 HB3 0.07 -0.05 0.06 -0.04 3.93 3.97 3minB1 TYR 102 H 0.29 0.56 -0.17 -0.55 8.29 8.42 3minB1 TYR 102 HA 0.09 -0.00 0.40 -0.75 4.56 4.28 3minB1 TYR 102 HB2 0.09 0.20 0.16 -0.04 3.06 3.47 3minB1 TYR 102 HB3 -0.03 0.05 0.10 -0.04 2.98 3.06 3minB1 TYR 102 HD2 0.07 0.03 -0.04 -0.04 7.15 7.17 3minB1 TYR 102 HE2 0.14 -0.03 -0.05 -0.04 6.85 6.87 3minB1 PHE 103 H 0.37 0.52 -0.07 -0.55 8.34 8.60 3minB1 PHE 103 HA 0.42 -0.02 0.61 -0.75 4.62 4.87 3minB1 PHE 103 HB2 0.30 0.17 0.17 -0.04 3.15 3.74 3minB1 PHE 103 HB3 0.43 0.04 0.02 -0.04 3.06 3.50 3minB1 PHE 103 HD2 0.39 0.03 -0.04 -0.04 7.28 7.62 3minB1 PHE 103 HE2 -0.05 -0.03 -0.04 -0.04 7.38 7.21 3minB1 PHE 103 HZ 0.10 -0.09 -0.11 -0.04 7.32 7.18 3minB1 ASN 104 H 0.28 0.64 -0.01 -0.55 8.53 8.89 3minB1 ASN 104 HA 0.18 0.19 0.39 -0.75 4.76 4.76 3minB1 ASN 104 HB2 0.07 0.05 0.17 -0.04 2.88 3.13 3minB1 ASN 104 HB3 0.05 -0.04 -0.01 -0.04 2.79 2.75 3minB1 ASN 104 HD21 0.08 -0.13 0.09 -0.04 7.03 7.02 3minB1 ASN 104 HD22 0.11 0.32 0.16 -0.04 7.74 8.29 3minB1 ARG 105 H 0.03 0.54 -0.16 -0.55 8.46 8.31 3minB1 ARG 105 HA -0.11 0.04 0.45 -0.75 4.34 3.97 3minB1 ARG 105 HB2 -0.38 0.20 0.20 -0.04 1.90 1.87 3minB1 ARG 105 HB3 -1.02 -0.08 0.00 -0.04 1.80 0.66 3minB1 ARG 105 HG2 -0.73 -0.08 0.03 -0.04 1.67 0.85 3minB1 ARG 105 HG3 -0.27 0.02 0.08 -0.04 1.67 1.47 3minB1 ARG 105 HD2 -0.18 -0.04 0.00 -0.04 3.22 2.96 3minB1 ARG 105 HD3 -0.15 0.07 0.04 -0.04 3.22 3.15 3minB1 HIS 106 H 0.27 0.28 -0.24 -0.55 8.41 8.18 3minB1 HIS 106 HA -0.00 0.21 0.71 -0.75 4.63 4.80 3minB1 HIS 106 HB2 -0.05 -0.10 0.14 -0.04 3.26 3.20 3minB1 HIS 106 HB3 -0.08 0.08 0.20 -0.04 3.20 3.36 3minB1 HIS 106 HD2 -1.60 0.04 -0.01 -0.04 6.97 5.37 3minB1 HIS 106 HE1 -0.30 0.06 0.10 -0.04 7.75 7.56 3minB1 PHE 107 H 0.15 0.62 0.13 -0.55 8.34 8.69 3minB1 PHE 107 HA -0.88 0.08 0.82 -0.75 4.62 3.88 3minB1 PHE 107 HB2 -0.05 0.05 0.05 -0.04 3.15 3.17 3minB1 PHE 107 HB3 -0.19 0.11 0.05 -0.04 3.06 2.99 3minB1 PHE 107 HD2 0.01 0.08 0.04 -0.04 7.28 7.37 3minB1 PHE 107 HE2 -0.10 -0.08 -0.06 -0.04 7.38 7.10 3minB1 PHE 107 HZ -0.09 -0.10 0.03 -0.04 7.32 7.11 3minB1 ARG 108 H -0.02 0.31 -0.18 -0.55 8.46 8.02 3minB1 ARG 108 HA -0.02 0.09 0.35 -0.75 4.34 4.00 3minB1 ARG 108 HB2 -0.00 0.13 0.16 -0.04 1.90 2.15 3minB1 ARG 108 HB3 -0.02 -0.07 0.21 -0.04 1.80 1.88 3minB1 ARG 108 HG2 -0.18 0.02 0.06 -0.04 1.67 1.53 3minB1 ARG 108 HG3 -0.19 0.06 -0.22 -0.04 1.67 1.28 3minB1 ARG 108 HD2 -0.42 -0.09 0.03 -0.04 3.22 2.70 3minB1 ARG 108 HD3 -0.46 -0.03 0.03 -0.04 3.22 2.73 3minB1 GLU 109 H 0.09 0.22 0.04 -0.55 8.60 8.40 3minB1 GLU 109 HA 0.06 0.15 0.69 -0.75 4.29 4.43 3minB1 GLU 109 HB2 0.05 -0.14 -0.14 -0.04 2.09 1.82 3minB1 GLU 109 HB3 0.03 0.15 0.04 -0.04 1.99 2.17 3minB1 GLU 109 HG2 0.07 0.22 -0.43 -0.04 2.34 2.16 3minB1 GLU 109 HG3 0.03 0.11 -0.22 -0.04 2.34 2.21 3minB1 PRO 110 HA 0.04 -0.02 0.57 -0.51 4.44 4.51 3minB1 PRO 110 HB2 0.25 0.09 -0.04 -0.04 2.28 2.53 3minB1 PRO 110 HB3 0.03 -0.02 0.02 -0.04 2.02 2.01 3minB1 PRO 110 HG2 0.30 0.04 0.05 -0.04 2.03 2.37 3minB1 PRO 110 HG3 -0.02 -0.01 0.03 -0.04 2.03 2.00 3minB1 PRO 110 HD2 0.10 0.19 0.21 -0.04 3.68 4.14 3minB1 PRO 110 HD3 0.07 0.14 0.16 -0.04 3.65 3.98 3minB1 VAL 111 H 0.07 0.22 0.07 -0.55 8.24 8.04 3minB1 VAL 111 HA 0.05 0.19 0.70 -0.75 4.13 4.32 3minB1 VAL 111 HB 0.18 -0.06 0.18 -0.04 2.12 2.38 3minB1 VAL 111 HG13 0.26 -0.01 -0.12 -0.04 0.97 1.06 3minB1 VAL 111 HG23 0.20 0.02 -0.28 -0.04 0.95 0.85 3minB1 SER 112 H 0.03 0.27 0.09 -0.55 8.46 8.31 3minB1 SER 112 HA -0.00 0.08 0.82 -0.75 4.49 4.63 3minB1 SER 112 HB2 -0.04 0.11 0.15 -0.04 3.95 4.12 3minB1 SER 112 HB3 -0.10 -0.00 0.04 -0.04 3.93 3.82 3minB1 CYS 113 H -0.03 0.31 0.18 -0.55 8.50 8.42 3minB1 CYS 113 HA 0.07 0.26 0.56 -0.75 4.58 4.72 3minB1 CYS 113 HB2 0.14 0.16 -0.23 -0.04 2.97 3.00 3minB1 CYS 113 HB3 0.13 -0.08 -0.17 -0.04 2.97 2.80 3minB1 VAL 114 H 0.04 0.64 0.32 -0.55 8.24 8.70 3minB1 VAL 114 HA -0.05 0.19 1.01 -0.75 4.13 4.53 3minB1 VAL 114 HB -0.07 0.02 0.14 -0.04 2.12 2.17 3minB1 VAL 114 HG13 -0.02 0.02 -0.11 -0.04 0.97 0.82 3minB1 VAL 114 HG23 -0.03 0.02 -0.14 -0.04 0.95 0.77 3minB1 SER 115 H -0.12 0.28 0.24 -0.55 8.46 8.31 3minB1 SER 115 HA -0.20 0.32 0.82 -0.75 4.49 4.68 3minB1 SER 115 HB2 -0.07 0.01 -0.04 -0.04 3.95 3.81 3minB1 SER 115 HB3 -0.09 0.07 0.09 -0.04 3.93 3.96 3minB1 ASP 116 H -0.19 0.17 0.13 -0.55 8.40 7.96 3minB1 ASP 116 HA -0.12 0.36 1.00 -0.75 4.63 5.12 3minB1 ASP 116 HB2 0.04 0.10 0.13 -0.04 2.71 2.94 3minB1 ASP 116 HB3 -0.06 0.10 -0.06 -0.04 2.70 2.63 3minB1 SER 117 H -0.09 0.01 -0.19 -0.55 8.46 7.65 3minB1 SER 117 HA -0.06 -0.13 0.42 -0.75 4.49 3.97 3minB1 SER 117 HB2 -0.04 0.11 -0.16 -0.04 3.95 3.82 3minB1 SER 117 HB3 -0.04 0.00 0.08 -0.04 3.93 3.93 3minB1 MET 118 H -0.08 0.41 0.04 -0.55 8.47 8.30 3minB1 MET 118 HA -0.04 0.08 0.62 -0.75 4.52 4.43 3minB1 MET 118 HB2 -0.09 -0.18 -0.14 -0.04 2.15 1.70 3minB1 MET 118 HB3 -0.05 0.04 -0.08 -0.04 2.03 1.90 3minB1 MET 118 HG2 -0.07 0.04 0.03 -0.04 2.63 2.58 3minB1 MET 118 HG3 -0.16 0.10 -0.00 -0.04 2.56 2.45 3minB1 MET 118 HE3 0.01 0.01 -0.18 -0.04 2.10 1.90 3minB1 THR 119 H -0.01 0.11 0.21 -0.55 8.28 8.04 3minB1 THR 119 HA -0.02 0.19 0.79 -0.75 4.39 4.60 3minB1 THR 119 HB -0.00 -0.07 0.19 -0.04 4.32 4.40 3minB1 THR 119 HG23 -0.02 0.08 -0.05 -0.04 1.22 1.19 3minB1 GLU 120 H -0.00 0.21 0.13 -0.55 8.60 8.39 3minB1 GLU 120 HA -0.00 0.08 0.41 -0.75 4.29 4.02 3minB1 GLU 120 HB2 0.01 -0.03 0.16 -0.04 2.09 2.19 3minB1 GLU 120 HB3 0.01 0.10 -0.05 -0.04 1.99 2.01 3minB1 GLU 120 HG2 -0.00 -0.05 0.09 -0.04 2.34 2.34 3minB1 GLU 120 HG3 -0.00 0.06 0.06 -0.04 2.34 2.41 3minB1 ASP 121 H 0.04 0.08 -0.19 -0.55 8.40 7.78 3minB1 ASP 121 HA 0.10 0.14 0.35 -0.75 4.63 4.48 3minB1 ASP 121 HB2 0.19 0.07 0.01 -0.04 2.71 2.93 3minB1 ASP 121 HB3 0.11 0.07 0.08 -0.04 2.70 2.92 3minB1 ALA 122 H 0.04 0.14 -0.16 -0.55 8.40 7.88 3minB1 ALA 122 HA 0.10 0.22 0.25 -0.75 4.34 4.16 3minB1 ALA 122 HB3 0.02 -0.01 -0.03 -0.04 1.41 1.36 3minB1 ALA 123 H 0.00 0.33 -0.47 -0.55 8.40 7.72 3minB1 ALA 123 HA -0.00 -0.03 0.26 -0.75 4.34 3.82 3minB1 ALA 123 HB3 -0.02 0.05 0.05 -0.04 1.41 1.45 3minB1 VAL 124 H -0.13 0.38 -0.38 -0.55 8.24 7.56 3minB1 VAL 124 HA -0.25 0.18 0.88 -0.75 4.13 4.19 3minB1 VAL 124 HB -0.82 0.06 0.11 -0.04 2.12 1.43 3minB1 VAL 124 HG13 -0.71 -0.01 0.01 -0.04 0.97 0.22 3minB1 VAL 124 HG23 -0.17 0.00 -0.07 -0.04 0.95 0.67 3minB1 PHE 125 H -0.04 0.22 0.13 -0.55 8.34 8.10 3minB1 PHE 125 HA 0.02 0.24 0.95 -0.75 4.62 5.08 3minB1 PHE 125 HB2 -0.00 -0.02 0.05 -0.04 3.15 3.14 3minB1 PHE 125 HB3 -0.00 -0.04 0.15 -0.04 3.06 3.13 3minB1 PHE 125 HD2 0.00 0.02 0.01 -0.04 7.28 7.27 3minB1 PHE 125 HE2 0.00 -0.01 -0.01 -0.04 7.38 7.32 3minB1 PHE 125 HZ 0.00 -0.00 -0.02 -0.04 7.32 7.26 3minB1 GLY 126 H 0.07 0.46 0.01 -0.55 8.43 8.42 3minB1 GLY 126 HA2 0.17 0.05 0.34 -0.51 4.01 4.05 3minB1 GLY 126 HA3 0.19 0.13 0.72 -0.51 4.01 4.54 3minB1 GLY 127 H 0.37 0.17 0.07 -0.55 8.43 8.50 3minB1 GLY 127 HA2 0.04 0.17 0.70 -0.51 4.01 4.41 3minB1 GLY 127 HA3 0.17 -0.01 0.32 -0.51 4.01 3.97 3minB1 GLN 128 H -0.30 0.30 -0.28 -0.55 8.47 7.64 3minB1 GLN 128 HA -1.21 0.05 0.31 -0.75 4.36 2.76 3minB1 GLN 128 HB2 -1.13 0.03 0.08 -0.04 2.15 1.09 3minB1 GLN 128 HB3 -0.37 0.04 0.12 -0.04 2.02 1.77 3minB1 GLN 128 HG2 -0.25 0.08 -0.03 -0.04 2.40 2.16 3minB1 GLN 128 HG3 -0.32 0.01 -0.25 -0.04 2.39 1.79 3minB1 GLN 128 HE21 -0.10 0.07 0.10 -0.04 6.97 7.00 3minB1 GLN 128 HE22 -0.33 -0.10 0.01 -0.04 7.69 7.22 3minB1 GLN 129 H -0.17 0.18 -0.06 -0.55 8.47 7.88 3minB1 GLN 129 HA -0.22 0.10 0.27 -0.75 4.36 3.76 3minB1 GLN 129 HB2 -0.09 0.01 0.09 -0.04 2.15 2.12 3minB1 GLN 129 HB3 -0.07 0.03 -0.06 -0.04 2.02 1.87 3minB1 GLN 129 HG2 -0.05 0.05 0.00 -0.04 2.40 2.36 3minB1 GLN 129 HG3 -0.08 0.01 0.04 -0.04 2.39 2.31 3minB1 GLN 129 HE21 0.03 0.07 -0.02 -0.04 6.97 6.99 3minB1 GLN 129 HE22 0.00 0.02 -0.00 -0.04 7.69 7.68 3minB1 ASN 130 H -0.06 0.04 -0.53 -0.55 8.53 7.42 3minB1 ASN 130 HA -0.02 0.08 0.40 -0.75 4.76 4.47 3minB1 ASN 130 HB2 0.04 0.18 0.14 -0.04 2.88 3.20 3minB1 ASN 130 HB3 0.01 0.08 0.08 -0.04 2.79 2.92 3minB1 ASN 130 HD21 -0.02 -0.08 -0.02 -0.04 7.03 6.87 3minB1 ASN 130 HD22 -0.02 0.13 -0.02 -0.04 7.74 7.79 3minB1 MET 131 H 0.03 0.43 -0.03 -0.55 8.47 8.35 3minB1 MET 131 HA 0.23 -0.04 0.30 -0.75 4.52 4.26 3minB1 MET 131 HB2 -0.05 0.14 0.15 -0.04 2.15 2.34 3minB1 MET 131 HB3 -0.02 0.05 -0.18 -0.04 2.03 1.84 3minB1 MET 131 HG2 0.35 -0.07 0.00 -0.04 2.63 2.87 3minB1 MET 131 HG3 0.27 -0.06 -0.05 -0.04 2.56 2.67 3minB1 MET 131 HE3 -0.17 0.02 -0.06 -0.04 2.10 1.85 3minB1 LYS 132 H -0.24 0.43 -0.13 -0.55 8.42 7.92 3minB1 LYS 132 HA -0.47 0.05 0.40 -0.75 4.32 3.54 3minB1 LYS 132 HB2 -0.57 0.01 0.14 -0.04 1.87 1.41 3minB1 LYS 132 HB3 -2.10 0.05 -0.01 -0.04 1.79 -0.31 3minB1 LYS 132 HG2 -0.41 0.02 -0.06 -0.04 1.46 0.97 3minB1 LYS 132 HG3 -0.32 0.01 -0.06 -0.04 1.46 1.05 3minB1 LYS 132 HD2 -0.25 -0.11 -0.13 -0.04 1.69 1.15 3minB1 LYS 132 HD3 -0.31 0.06 -0.06 -0.04 1.68 1.34 3minB1 LYS 132 HE2 0.03 0.11 -0.19 -0.04 2.99 2.89 3minB1 LYS 132 HE3 -0.11 -0.09 -0.13 -0.04 2.99 2.62 3minB1 ASP 133 H -0.25 0.61 0.01 -0.55 8.40 8.22 3minB1 ASP 133 HA -0.01 0.09 0.41 -0.75 4.63 4.36 3minB1 ASP 133 HB2 -0.04 0.04 0.13 -0.04 2.71 2.79 3minB1 ASP 133 HB3 0.01 -0.03 0.02 -0.04 2.70 2.67 3minB1 GLY 134 H 0.02 0.59 -0.16 -0.55 8.43 8.33 3minB1 GLY 134 HA2 0.11 -0.03 0.36 -0.51 4.01 3.94 3minB1 GLY 134 HA3 0.25 0.02 0.32 -0.51 4.01 4.09 3minB1 LEU 135 H 0.10 0.61 -0.08 -0.55 8.37 8.46 3minB1 LEU 135 HA 0.11 -0.03 0.29 -0.75 4.35 3.97 3minB1 LEU 135 HB2 -0.02 0.13 0.09 -0.04 1.64 1.80 3minB1 LEU 135 HB3 -0.03 0.03 -0.08 -0.04 1.64 1.52 3minB1 LEU 135 HG -0.21 -0.05 0.03 -0.04 1.64 1.37 3minB1 LEU 135 HD13 -0.09 -0.01 -0.08 -0.04 0.93 0.72 3minB1 LEU 135 HD23 -0.27 -0.01 -0.08 -0.04 0.89 0.49 3minB1 GLN 136 H 0.07 0.38 -0.26 -0.55 8.47 8.10 3minB1 GLN 136 HA 0.02 0.13 0.27 -0.75 4.36 4.02 3minB1 GLN 136 HB2 0.29 0.02 0.14 -0.04 2.15 2.57 3minB1 GLN 136 HB3 0.16 -0.02 0.15 -0.04 2.02 2.27 3minB1 GLN 136 HG2 0.05 -0.10 -0.06 -0.04 2.40 2.25 3minB1 GLN 136 HG3 0.05 0.28 0.18 -0.04 2.39 2.86 3minB1 GLN 136 HE21 -0.05 -0.06 0.02 -0.04 6.97 6.84 3minB1 GLN 136 HE22 -0.02 0.03 0.05 -0.04 7.69 7.71 3minB1 ASN 137 H 0.08 0.62 -0.11 -0.55 8.53 8.58 3minB1 ASN 137 HA 0.03 0.01 0.32 -0.75 4.76 4.37 3minB1 ASN 137 HB2 0.08 0.11 0.18 -0.04 2.88 3.21 3minB1 ASN 137 HB3 0.05 -0.08 -0.02 -0.04 2.79 2.70 3minB1 ASN 137 HD21 0.03 -0.08 -0.03 -0.04 7.03 6.91 3minB1 ASN 137 HD22 0.04 -0.04 -0.10 -0.04 7.74 7.59 3minB1 CYS 138 H 0.15 0.64 -0.04 -0.55 8.50 8.70 3minB1 CYS 138 HA 0.28 -0.04 0.45 -0.75 4.58 4.51 3minB1 CYS 138 HB2 0.27 -0.08 0.05 -0.04 2.97 3.18 3minB1 CYS 138 HB3 0.25 0.14 0.11 -0.04 2.97 3.42 3minB1 LYS 139 H 0.04 0.67 -0.06 -0.55 8.42 8.51 3minB1 LYS 139 HA 0.03 0.02 0.24 -0.75 4.32 3.86 3minB1 LYS 139 HB2 -0.31 -0.01 0.07 -0.04 1.87 1.58 3minB1 LYS 139 HB3 -0.16 0.09 0.13 -0.04 1.79 1.81 3minB1 LYS 139 HG2 -0.18 -0.01 -0.16 -0.04 1.46 1.07 3minB1 LYS 139 HG3 -0.42 0.07 0.02 -0.04 1.46 1.09 3minB1 LYS 139 HD2 -1.16 -0.04 -0.02 -0.04 1.69 0.44 3minB1 LYS 139 HD3 -0.34 0.02 -0.00 -0.04 1.68 1.31 3minB1 LYS 139 HE2 -0.37 0.08 -0.03 -0.04 2.99 2.63 3minB1 LYS 139 HE3 -0.28 -0.07 -0.00 -0.04 2.99 2.59 3minB1 ALA 140 H -0.01 0.51 -0.17 -0.55 8.40 8.18 3minB1 ALA 140 HA -0.03 0.04 0.44 -0.75 4.34 4.04 3minB1 ALA 140 HB3 -0.03 -0.01 0.10 -0.04 1.41 1.44 3minB1 THR 141 H -0.07 0.59 0.02 -0.55 8.28 8.27 3minB1 THR 141 HA -0.18 0.05 0.48 -0.75 4.39 3.99 3minB1 THR 141 HB -0.48 0.01 0.14 -0.04 4.32 3.94 3minB1 THR 141 HG23 -0.67 -0.04 -0.04 -0.04 1.22 0.43 3minB1 TYR 142 H 0.03 0.66 0.08 -0.55 8.29 8.51 3minB1 TYR 142 HA 0.11 0.14 0.84 -0.75 4.56 4.89 3minB1 TYR 142 HB2 0.15 0.10 0.06 -0.04 3.06 3.32 3minB1 TYR 142 HB3 0.19 -0.05 0.02 -0.04 2.98 3.10 3minB1 TYR 142 HD2 0.08 0.02 0.00 -0.04 7.15 7.21 3minB1 TYR 142 HE2 0.05 -0.04 -0.04 -0.04 6.85 6.77 3minB1 LYS 143 H 0.12 0.25 -0.25 -0.55 8.42 7.98 3minB1 LYS 143 HA 0.10 0.25 0.36 -0.75 4.32 4.28 3minB1 LYS 143 HB2 0.15 -0.00 -0.31 -0.04 1.87 1.66 3minB1 LYS 143 HB3 0.09 -0.09 0.15 -0.04 1.79 1.90 3minB1 LYS 143 HG2 0.04 -0.03 0.05 -0.04 1.46 1.48 3minB1 LYS 143 HG3 0.05 0.16 -0.10 -0.04 1.46 1.53 3minB1 LYS 143 HD2 0.05 -0.02 -0.10 -0.04 1.69 1.58 3minB1 LYS 143 HD3 0.04 -0.10 -0.01 -0.04 1.68 1.57 3minB1 LYS 143 HE2 0.01 -0.09 0.04 -0.04 2.99 2.92 3minB1 LYS 143 HE3 -0.00 0.44 0.11 -0.04 2.99 3.51 3minB1 PRO 144 HA -0.34 0.09 0.64 -0.51 4.44 4.32 3minB1 PRO 144 HB2 0.06 0.17 0.14 -0.04 2.28 2.61 3minB1 PRO 144 HB3 0.18 -0.05 -0.13 -0.04 2.02 1.98 3minB1 PRO 144 HG2 0.39 0.01 -0.18 -0.04 2.03 2.20 3minB1 PRO 144 HG3 0.27 -0.09 -0.14 -0.04 2.03 2.03 3minB1 PRO 144 HD2 0.18 0.11 0.06 -0.04 3.68 3.99 3minB1 PRO 144 HD3 0.31 0.01 -0.36 -0.04 3.65 3.57 3minB1 ASP 145 H -0.20 0.49 0.36 -0.55 8.40 8.51 3minB1 ASP 145 HA 0.07 0.09 0.70 -0.75 4.63 4.74 3minB1 ASP 145 HB2 -0.11 0.13 0.09 -0.04 2.71 2.78 3minB1 ASP 145 HB3 -0.08 -0.09 0.12 -0.04 2.70 2.61 3minB1 MET 146 H -0.10 0.30 0.06 -0.55 8.47 8.19 3minB1 MET 146 HA -0.73 0.27 0.63 -0.75 4.52 3.93 3minB1 MET 146 HB2 -0.17 0.04 -0.19 -0.04 2.15 1.78 3minB1 MET 146 HB3 -0.11 -0.05 -0.12 -0.04 2.03 1.70 3minB1 MET 146 HG2 -0.18 -0.08 -0.34 -0.04 2.63 1.98 3minB1 MET 146 HG3 -0.31 0.17 -0.03 -0.04 2.56 2.35 3minB1 MET 146 HE3 -0.30 -0.03 -0.17 -0.04 2.10 1.56 3minB1 ILE 147 H -0.16 0.73 0.28 -0.55 8.25 8.55 3minB1 ILE 147 HA 0.08 0.18 0.86 -0.75 4.18 4.55 3minB1 ILE 147 HB 0.11 0.02 0.09 -0.04 1.89 2.07 3minB1 ILE 147 HG12 0.24 0.00 -0.06 -0.04 1.49 1.63 3minB1 ILE 147 HG13 0.47 0.03 -0.44 -0.04 1.21 1.23 3minB1 ILE 147 HG23 -0.02 -0.03 -0.22 -0.04 0.93 0.63 3minB1 ILE 147 HD13 0.16 -0.02 -0.09 -0.04 0.88 0.88 3minB1 ALA 148 H 0.03 0.59 0.14 -0.55 8.40 8.61 3minB1 ALA 148 HA -0.14 0.30 0.88 -0.75 4.34 4.63 3minB1 ALA 148 HB3 -0.09 -0.02 -0.05 -0.04 1.41 1.20 3minB1 VAL 149 H -0.06 0.76 0.26 -0.55 8.24 8.64 3minB1 VAL 149 HA 0.13 0.21 0.67 -0.75 4.13 4.38 3minB1 VAL 149 HB 0.00 0.02 0.10 -0.04 2.12 2.20 3minB1 VAL 149 HG13 0.01 -0.05 -0.11 -0.04 0.97 0.78 3minB1 VAL 149 HG23 -0.32 0.02 -0.16 -0.04 0.95 0.45 3minB1 SER 150 H 0.17 0.52 0.48 -0.55 8.46 9.08 3minB1 SER 150 HA 0.03 0.24 0.80 -0.75 4.49 4.80 3minB1 SER 150 HB2 0.03 0.12 -0.19 -0.04 3.95 3.87 3minB1 SER 150 HB3 0.09 0.02 -0.01 -0.04 3.93 3.99 3minB1 THR 151 H 0.05 0.20 0.23 -0.55 8.28 8.22 3minB1 THR 151 HA 0.13 0.28 0.97 -0.75 4.39 5.01 3minB1 THR 151 HB -0.02 -0.13 0.07 -0.04 4.32 4.19 3minB1 THR 151 HG23 0.03 0.03 -0.22 -0.04 1.22 1.02 3minB1 THR 152 H 0.10 0.55 0.31 -0.55 8.28 8.69 3minB1 THR 152 HA 0.13 0.26 1.00 -0.75 4.39 5.03 3minB1 THR 152 HB 0.09 0.01 0.20 -0.04 4.32 4.59 3minB1 THR 152 HG23 0.11 0.12 -0.20 -0.04 1.22 1.21 3minB1 CYS 153 H 0.10 0.20 0.20 -0.55 8.50 8.46 3minB1 CYS 153 HA 0.13 0.06 0.34 -0.75 4.58 4.36 3minB1 CYS 153 HB2 0.23 0.13 0.03 -0.04 2.97 3.32 3minB1 CYS 153 HB3 0.20 -0.04 0.17 -0.04 2.97 3.25 3minB1 MET 154 H 0.07 0.01 -0.16 -0.55 8.47 7.84 3minB1 MET 154 HA 0.06 0.17 0.45 -0.75 4.52 4.45 3minB1 MET 154 HB2 0.03 0.04 0.10 -0.04 2.15 2.28 3minB1 MET 154 HB3 0.02 -0.20 0.13 -0.04 2.03 1.93 3minB1 MET 154 HG2 0.03 0.06 -0.25 -0.04 2.63 2.43 3minB1 MET 154 HG3 0.01 0.09 -0.04 -0.04 2.56 2.59 3minB1 MET 154 HE3 -0.00 0.02 -0.28 -0.04 2.10 1.80 3minB1 ALA 155 H 0.06 0.05 -0.09 -0.55 8.40 7.88 3minB1 ALA 155 HA 0.10 0.06 0.21 -0.75 4.34 3.96 3minB1 ALA 155 HB3 0.14 0.00 0.03 -0.04 1.41 1.54 3minB1 GLU 156 H 0.12 0.21 -0.41 -0.55 8.60 7.98 3minB1 GLU 156 HA 0.15 0.11 0.68 -0.75 4.29 4.47 3minB1 GLU 156 HB2 0.18 -0.03 0.13 -0.04 2.09 2.33 3minB1 GLU 156 HB3 0.27 0.06 -0.04 -0.04 1.99 2.24 3minB1 GLU 156 HG2 0.05 -0.01 -0.22 -0.04 2.34 2.11 3minB1 GLU 156 HG3 -0.11 -0.13 -0.14 -0.04 2.34 1.91 3minB1 VAL 157 H 0.18 0.60 0.11 -0.55 8.24 8.59 3minB1 VAL 157 HA 0.10 0.04 0.34 -0.75 4.13 3.87 3minB1 VAL 157 HB 0.07 0.03 0.23 -0.04 2.12 2.40 3minB1 VAL 157 HG13 -0.01 0.01 -0.02 -0.04 0.97 0.91 3minB1 VAL 157 HG23 0.06 0.01 0.07 -0.04 0.95 1.05 3minB1 ILE 158 H 0.08 0.41 -0.12 -0.55 8.25 8.07 3minB1 ILE 158 HA 0.04 0.15 0.41 -0.75 4.18 4.03 3minB1 ILE 158 HB 0.05 0.05 0.07 -0.04 1.89 2.02 3minB1 ILE 158 HG12 0.08 0.05 -0.08 -0.04 1.49 1.51 3minB1 ILE 158 HG13 0.11 -0.01 -0.35 -0.04 1.21 0.91 3minB1 ILE 158 HG23 0.03 0.01 0.03 -0.04 0.93 0.96 3minB1 ILE 158 HD13 0.09 -0.05 -0.16 -0.04 0.88 0.72 3minB1 GLY 159 H 0.09 0.37 -0.81 -0.55 8.43 7.53 3minB1 GLY 159 HA2 0.08 0.05 0.28 -0.51 4.01 3.91 3minB1 GLY 159 HA3 0.05 0.02 0.22 -0.51 4.01 3.79 3minB1 ASP 160 H 0.08 0.40 0.01 -0.55 8.40 8.33 3minB1 ASP 160 HA -0.08 0.11 0.56 -0.75 4.63 4.46 3minB1 ASP 160 HB2 0.13 0.06 0.11 -0.04 2.71 2.97 3minB1 ASP 160 HB3 -0.24 -0.05 -0.17 -0.04 2.70 2.21 3minB1 ASP 161 H -0.50 0.22 0.17 -0.55 8.40 7.74 3minB1 ASP 161 HA -0.14 0.13 0.60 -0.75 4.63 4.45 3minB1 ASP 161 HB2 -0.15 0.18 0.15 -0.04 2.71 2.84 3minB1 ASP 161 HB3 -0.30 -0.06 0.24 -0.04 2.70 2.54 3minB1 LEU 162 H -0.25 0.37 0.14 -0.55 8.37 8.09 3minB1 LEU 162 HA -0.56 0.02 0.23 -0.75 4.35 3.28 3minB1 LEU 162 HB2 -0.44 -0.02 0.04 -0.04 1.64 1.17 3minB1 LEU 162 HB3 -0.53 0.07 -0.07 -0.04 1.64 1.06 3minB1 LEU 162 HG -0.72 0.09 0.01 -0.04 1.64 0.99 3minB1 LEU 162 HD13 -0.28 -0.01 -0.21 -0.04 0.93 0.39 3minB1 LEU 162 HD23 -0.43 -0.02 -0.08 -0.04 0.89 0.32 3minB1 ASN 163 H -0.44 0.09 -0.18 -0.55 8.53 7.46 3minB1 ASN 163 HA -0.79 0.14 0.23 -0.75 4.76 3.58 3minB1 ASN 163 HB2 -0.21 0.01 0.06 -0.04 2.88 2.71 3minB1 ASN 163 HB3 -0.13 -0.05 0.05 -0.04 2.79 2.62 3minB1 ASN 163 HD21 0.04 0.06 -0.05 -0.04 7.03 7.04 3minB1 ASN 163 HD22 0.01 -0.03 -0.05 -0.04 7.74 7.63 3minB1 ALA 164 H -0.20 0.08 -0.28 -0.55 8.40 7.45 3minB1 ALA 164 HA -0.01 0.09 0.27 -0.75 4.34 3.94 3minB1 ALA 164 HB3 0.02 0.03 0.11 -0.04 1.41 1.52 3minB1 PHE 165 H -0.02 0.46 -0.09 -0.55 8.34 8.13 3minB1 PHE 165 HA -0.07 -0.01 0.25 -0.75 4.62 4.03 3minB1 PHE 165 HB2 -0.22 0.13 0.11 -0.04 3.15 3.13 3minB1 PHE 165 HB3 -0.13 -0.03 0.00 -0.04 3.06 2.86 3minB1 PHE 165 HD2 -0.11 -0.01 -0.11 -0.04 7.28 7.01 3minB1 PHE 165 HE2 0.07 -0.04 -0.08 -0.04 7.38 7.29 3minB1 PHE 165 HZ 0.05 0.04 0.01 -0.04 7.32 7.38 3minB1 ILE 166 H -0.11 0.65 -0.10 -0.55 8.25 8.14 3minB1 ILE 166 HA -0.04 -0.01 0.32 -0.75 4.18 3.70 3minB1 ILE 166 HB -0.18 0.07 0.10 -0.04 1.89 1.84 3minB1 ILE 166 HG12 -0.15 -0.04 -0.04 -0.04 1.49 1.22 3minB1 ILE 166 HG13 -0.23 0.03 0.02 -0.04 1.21 0.99 3minB1 ILE 166 HG23 -0.02 0.04 -0.06 -0.04 0.93 0.85 3minB1 ILE 166 HD13 -0.23 0.01 -0.13 -0.04 0.88 0.49 3minB1 ASN 167 H -0.03 0.52 -0.12 -0.55 8.53 8.36 3minB1 ASN 167 HA 0.02 0.07 0.45 -0.75 4.76 4.55 3minB1 ASN 167 HB2 0.01 0.08 0.21 -0.04 2.88 3.14 3minB1 ASN 167 HB3 0.02 -0.05 0.06 -0.04 2.79 2.78 3minB1 ASN 167 HD21 0.02 -0.06 -0.03 -0.04 7.03 6.92 3minB1 ASN 167 HD22 -0.01 -0.10 -0.13 -0.04 7.74 7.46 3minB1 ASN 168 H 0.04 0.64 -0.06 -0.55 8.53 8.61 3minB1 ASN 168 HA 0.04 0.02 0.43 -0.75 4.76 4.50 3minB1 ASN 168 HB2 0.02 0.05 0.09 -0.04 2.88 3.01 3minB1 ASN 168 HB3 0.02 -0.06 0.02 -0.04 2.79 2.73 3minB1 ASN 168 HD21 0.08 -0.03 -0.06 -0.04 7.03 6.97 3minB1 ASN 168 HD22 0.09 -0.09 -0.15 -0.04 7.74 7.55 3minB1 SER 169 H 0.02 0.54 -0.15 -0.55 8.46 8.32 3minB1 SER 169 HA 0.16 -0.03 0.48 -0.75 4.49 4.35 3minB1 SER 169 HB2 0.01 0.18 0.07 -0.04 3.95 4.16 3minB1 SER 169 HB3 0.00 -0.04 0.03 -0.04 3.93 3.88 3minB1 LYS 170 H 0.06 0.47 -0.18 -0.55 8.42 8.21 3minB1 LYS 170 HA 0.07 0.22 0.55 -0.75 4.32 4.41 3minB1 LYS 170 HB2 0.05 0.08 0.21 -0.04 1.87 2.17 3minB1 LYS 170 HB3 0.05 -0.06 0.01 -0.04 1.79 1.74 3minB1 LYS 170 HG2 0.07 0.02 -0.29 -0.04 1.46 1.22 3minB1 LYS 170 HG3 0.07 -0.07 -0.09 -0.04 1.46 1.32 3minB1 LYS 170 HD2 0.06 -0.06 -0.07 -0.04 1.69 1.58 3minB1 LYS 170 HD3 0.07 -0.00 0.03 -0.04 1.68 1.73 3minB1 LYS 170 HE2 0.13 0.09 -0.11 -0.04 2.99 3.05 3minB1 LYS 170 HE3 0.11 -0.10 -0.10 -0.04 2.99 2.86 3minB1 LYS 171 H 0.05 0.58 -0.02 -0.55 8.42 8.48 3minB1 LYS 171 HA 0.03 0.01 0.41 -0.75 4.32 4.01 3minB1 LYS 171 HB2 0.05 0.10 0.28 -0.04 1.87 2.26 3minB1 LYS 171 HB3 0.04 -0.01 0.05 -0.04 1.79 1.84 3minB1 LYS 171 HG2 0.02 -0.02 0.04 -0.04 1.46 1.46 3minB1 LYS 171 HG3 0.03 0.01 0.04 -0.04 1.46 1.49 3minB1 LYS 171 HD2 0.02 -0.04 -0.02 -0.04 1.69 1.61 3minB1 LYS 171 HD3 0.03 -0.03 -0.05 -0.04 1.68 1.60 3minB1 LYS 171 HE2 0.03 0.06 -0.04 -0.04 2.99 3.01 3minB1 LYS 171 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.93 3minB1 GLU 172 H 0.11 0.60 -0.08 -0.55 8.60 8.69 3minB1 GLU 172 HA 0.00 0.05 0.46 -0.75 4.29 4.05 3minB1 GLU 172 HB2 0.33 0.14 0.15 -0.04 2.09 2.68 3minB1 GLU 172 HB3 0.10 -0.04 0.07 -0.04 1.99 2.08 3minB1 GLU 172 HG2 0.23 -0.09 0.01 -0.04 2.34 2.45 3minB1 GLU 172 HG3 0.07 -0.01 0.04 -0.04 2.34 2.40 3minB1 GLY 173 H 0.03 0.37 -0.77 -0.55 8.43 7.51 3minB1 GLY 173 HA2 -0.03 0.07 0.23 -0.51 4.01 3.77 3minB1 GLY 173 HA3 -0.11 -0.00 0.38 -0.51 4.01 3.77 3minB1 PHE 174 H 0.20 0.50 -0.03 -0.55 8.34 8.46 3minB1 PHE 174 HA -0.03 0.06 0.60 -0.75 4.62 4.50 3minB1 PHE 174 HB2 -0.02 0.01 0.15 -0.04 3.15 3.25 3minB1 PHE 174 HB3 -0.02 0.02 0.04 -0.04 3.06 3.05 3minB1 PHE 174 HD2 -0.02 0.04 -0.02 -0.04 7.28 7.25 3minB1 PHE 174 HE2 -0.02 -0.04 -0.07 -0.04 7.38 7.22 3minB1 PHE 174 HZ -0.02 -0.05 -0.05 -0.04 7.32 7.16 3minB1 ILE 175 H 0.11 0.27 -0.07 -0.55 8.25 8.01 3minB1 ILE 175 HA -0.07 0.23 0.62 -0.75 4.18 4.21 3minB1 ILE 175 HB -0.03 0.11 -0.12 -0.04 1.89 1.81 3minB1 ILE 175 HG12 -0.01 -0.02 -0.17 -0.04 1.49 1.25 3minB1 ILE 175 HG13 0.05 -0.12 -0.31 -0.04 1.21 0.79 3minB1 ILE 175 HG23 -0.27 0.01 -0.12 -0.04 0.93 0.51 3minB1 ILE 175 HD13 0.06 0.01 -0.21 -0.04 0.88 0.70 3minB1 PRO 176 HA 0.02 0.06 0.57 -0.51 4.44 4.58 3minB1 PRO 176 HB2 0.07 -0.10 -0.02 -0.04 2.28 2.20 3minB1 PRO 176 HB3 0.02 0.07 0.08 -0.04 2.02 2.15 3minB1 PRO 176 HG2 0.12 -0.01 0.06 -0.04 2.03 2.15 3minB1 PRO 176 HG3 0.01 0.09 0.03 -0.04 2.03 2.13 3minB1 PRO 176 HD2 -0.20 0.12 0.16 -0.04 3.68 3.72 3minB1 PRO 176 HD3 -0.07 0.18 0.05 -0.04 3.65 3.77 3minB1 ASP 177 H 0.04 0.15 0.18 -0.55 8.40 8.22 3minB1 ASP 177 HA 0.06 0.09 0.35 -0.75 4.63 4.38 3minB1 ASP 177 HB2 0.03 -0.02 0.18 -0.04 2.71 2.86 3minB1 ASP 177 HB3 0.03 0.02 -0.04 -0.04 2.70 2.68 3minB1 GLU 178 H 0.08 0.00 -0.38 -0.55 8.60 7.76 3minB1 GLU 178 HA 0.06 0.17 0.54 -0.75 4.29 4.31 3minB1 GLU 178 HB2 0.08 0.03 -0.09 -0.04 2.09 2.07 3minB1 GLU 178 HB3 0.04 0.02 0.07 -0.04 1.99 2.08 3minB1 GLU 178 HG2 0.04 0.01 -0.02 -0.04 2.34 2.32 3minB1 GLU 178 HG3 0.04 -0.02 -0.08 -0.04 2.34 2.24 3minB1 PHE 179 H 0.22 0.48 -0.30 -0.55 8.34 8.19 3minB1 PHE 179 HA 0.03 0.10 0.37 -0.75 4.62 4.36 3minB1 PHE 179 HB2 0.02 -0.09 0.05 -0.04 3.15 3.08 3minB1 PHE 179 HB3 0.01 -0.00 -0.02 -0.04 3.06 3.01 3minB1 PHE 179 HD2 -0.01 -0.09 -0.19 -0.04 7.28 6.95 3minB1 PHE 179 HE2 -0.01 -0.01 -0.12 -0.04 7.38 7.20 3minB1 PHE 179 HZ 0.01 0.05 -0.40 -0.04 7.32 6.93 3minB1 PRO 180 HA -0.19 0.00 0.62 -0.51 4.44 4.35 3minB1 PRO 180 HB2 -0.33 -0.06 0.07 -0.04 2.28 1.92 3minB1 PRO 180 HB3 -0.10 0.03 0.10 -0.04 2.02 2.01 3minB1 PRO 180 HG2 -0.49 0.09 0.36 -0.04 2.03 1.95 3minB1 PRO 180 HG3 -0.06 -0.04 0.14 -0.04 2.03 2.03 3minB1 PRO 180 HD2 -0.60 0.12 0.32 -0.04 3.68 3.49 3minB1 PRO 180 HD3 -0.10 0.27 0.28 -0.04 3.65 4.06 3minB1 VAL 181 H -0.41 0.20 0.06 -0.55 8.24 7.54 3minB1 VAL 181 HA -0.23 0.44 0.81 -0.75 4.13 4.40 3minB1 VAL 181 HB -0.04 -0.04 0.14 -0.04 2.12 2.15 3minB1 VAL 181 HG13 -0.11 -0.04 -0.03 -0.04 0.97 0.74 3minB1 VAL 181 HG23 0.15 0.05 -0.26 -0.04 0.95 0.86 3minB1 PRO 182 HA -0.36 0.06 0.71 -0.51 4.44 4.33 3minB1 PRO 182 HB2 -0.36 -0.02 -0.17 -0.04 2.28 1.69 3minB1 PRO 182 HB3 -0.59 0.06 0.06 -0.04 2.02 1.51 3minB1 PRO 182 HG2 -0.35 -0.05 -0.01 -0.04 2.03 1.58 3minB1 PRO 182 HG3 -0.43 0.04 -0.05 -0.04 2.03 1.56 3minB1 PRO 182 HD2 -0.52 0.31 -0.22 -0.04 3.68 3.21 3minB1 PRO 182 HD3 -1.35 0.08 -0.10 -0.04 3.65 2.25 3minB1 PHE 183 H -0.45 0.24 0.18 -0.55 8.34 7.76 3minB1 PHE 183 HA -0.13 0.35 0.97 -0.75 4.62 5.05 3minB1 PHE 183 HB2 -0.13 -0.09 -0.02 -0.04 3.15 2.87 3minB1 PHE 183 HB3 -0.14 0.09 -0.24 -0.04 3.06 2.73 3minB1 PHE 183 HD2 -0.04 0.08 -0.17 -0.04 7.28 7.10 3minB1 PHE 183 HE2 0.03 0.02 -0.04 -0.04 7.38 7.36 3minB1 PHE 183 HZ -0.01 0.02 -0.02 -0.04 7.32 7.27 3minB1 ALA 184 H 0.09 0.47 0.24 -0.55 8.40 8.65 3minB1 ALA 184 HA -0.03 0.11 0.60 -0.75 4.34 4.27 3minB1 ALA 184 HB3 -0.05 0.02 -0.20 -0.04 1.41 1.14 3minB1 HIS 185 H 0.21 0.22 0.11 -0.55 8.41 8.41 3minB1 HIS 185 HA 0.04 0.07 0.74 -0.75 4.63 4.73 3minB1 HIS 185 HB2 0.02 0.03 0.17 -0.04 3.26 3.44 3minB1 HIS 185 HB3 -0.00 -0.00 0.02 -0.04 3.20 3.17 3minB1 HIS 185 HD2 0.19 -0.01 -0.11 -0.04 6.97 7.00 3minB1 HIS 185 HE1 -0.09 0.24 0.09 -0.04 7.75 7.94 3minB1 THR 186 H 0.01 0.10 0.01 -0.55 8.28 7.86 3minB1 THR 186 HA -0.01 0.26 0.77 -0.75 4.39 4.66 3minB1 THR 186 HB -0.01 -0.14 -0.05 -0.04 4.32 4.08 3minB1 THR 186 HG23 0.01 0.03 -0.28 -0.04 1.22 0.93 3minB1 PRO 187 HA -0.28 -0.06 0.52 -0.51 4.44 4.12 3minB1 PRO 187 HB2 -1.45 -0.03 -0.04 -0.04 2.28 0.73 3minB1 PRO 187 HB3 -0.52 0.07 0.02 -0.04 2.02 1.55 3minB1 PRO 187 HG2 -0.24 0.03 0.10 -0.04 2.03 1.88 3minB1 PRO 187 HG3 -0.17 0.13 0.00 -0.04 2.03 1.95 3minB1 PRO 187 HD2 -0.05 0.26 -0.06 -0.04 3.68 3.79 3minB1 PRO 187 HD3 -0.02 0.08 -0.24 -0.04 3.65 3.43 3minB1 SER 188 H -0.14 0.11 0.22 -0.55 8.46 8.10 3minB1 SER 188 HA -0.04 -0.13 0.31 -0.75 4.49 3.88 3minB1 SER 188 HB2 0.05 0.07 0.12 -0.04 3.95 4.16 3minB1 SER 188 HB3 0.05 -0.03 0.19 -0.04 3.93 4.10 3minB1 PHE 189 H -0.57 -0.01 -0.55 -0.55 8.34 6.66 3minB1 PHE 189 HA 0.01 0.21 0.72 -0.75 4.62 4.80 3minB1 PHE 189 HB2 0.02 0.08 0.13 -0.04 3.15 3.34 3minB1 PHE 189 HB3 0.02 -0.02 0.02 -0.04 3.06 3.03 3minB1 PHE 189 HD2 0.03 -0.01 -0.11 -0.04 7.28 7.15 3minB1 PHE 189 HE2 0.03 0.02 -0.02 -0.04 7.38 7.37 3minB1 PHE 189 HZ 0.04 0.07 -0.11 -0.04 7.32 7.27 3minB1 VAL 190 H -0.14 0.55 -0.20 -0.55 8.24 7.89 3minB1 VAL 190 HA 0.07 0.18 0.90 -0.75 4.13 4.53 3minB1 VAL 190 HB -0.10 0.01 0.14 -0.04 2.12 2.13 3minB1 VAL 190 HG13 0.02 -0.01 -0.07 -0.04 0.97 0.87 3minB1 VAL 190 HG23 0.03 -0.01 -0.13 -0.04 0.95 0.80 3minB1 GLY 191 H 0.03 0.19 0.07 -0.55 8.43 8.17 3minB1 GLY 191 HA2 0.00 0.08 0.36 -0.51 4.01 3.94 3minB1 GLY 191 HA3 -0.01 -0.04 0.41 -0.51 4.01 3.86 3minB1 SER 192 H -0.06 0.05 0.31 -0.55 8.46 8.21 3minB1 SER 192 HA -0.01 0.28 0.78 -0.75 4.49 4.79 3minB1 SER 192 HB2 0.06 0.03 0.28 -0.04 3.95 4.28 3minB1 SER 192 HB3 -0.06 0.18 -0.26 -0.04 3.93 3.76 3minB1 HIS 193 H 0.18 0.56 -0.02 -0.55 8.41 8.58 3minB1 HIS 193 HA -0.04 0.11 0.21 -0.75 4.63 4.15 3minB1 HIS 193 HB2 -0.19 0.03 -0.05 -0.04 3.26 3.01 3minB1 HIS 193 HB3 -0.08 0.05 -0.12 -0.04 3.20 3.01 3minB1 HIS 193 HD2 -2.48 0.06 -0.14 -0.04 6.97 4.37 3minB1 HIS 193 HE1 -0.11 0.12 0.09 -0.04 7.75 7.81 3minB1 VAL 194 H -0.81 0.11 -0.24 -0.55 8.24 6.76 3minB1 VAL 194 HA -0.36 0.08 0.41 -0.75 4.13 3.50 3minB1 VAL 194 HB -0.72 0.07 0.13 -0.04 2.12 1.55 3minB1 VAL 194 HG13 -0.97 -0.00 0.06 -0.04 0.97 0.01 3minB1 VAL 194 HG23 -0.29 0.01 0.08 -0.04 0.95 0.71 3minB1 THR 195 H -0.12 0.15 -0.06 -0.55 8.28 7.70 3minB1 THR 195 HA 0.07 0.07 0.45 -0.75 4.39 4.23 3minB1 THR 195 HB -0.01 0.16 0.14 -0.04 4.32 4.58 3minB1 THR 195 HG23 0.03 0.01 0.04 -0.04 1.22 1.27 3minB1 GLY 196 H 0.03 0.29 -0.20 -0.55 8.43 8.00 3minB1 GLY 196 HA2 0.05 0.03 0.33 -0.51 4.01 3.91 3minB1 GLY 196 HA3 0.06 0.26 0.31 -0.51 4.01 4.14 3minB1 TRP 197 H 0.31 0.33 -0.27 -0.55 7.97 7.79 3minB1 TRP 197 HA 0.16 0.13 0.16 -0.75 4.62 4.31 3minB1 TRP 197 HB2 0.25 -0.06 0.11 -0.04 3.23 3.49 3minB1 TRP 197 HB3 0.14 0.07 0.16 -0.04 3.23 3.57 3minB1 TRP 197 HD1 0.21 -0.02 0.01 -0.04 7.22 7.39 3minB1 TRP 197 HE1 0.04 0.12 -0.29 -0.04 10.20 10.03 3minB1 TRP 197 HE3 0.16 0.02 -0.40 -0.04 7.59 7.32 3minB1 TRP 197 HZ2 0.10 0.16 -0.02 -0.04 7.44 7.64 3minB1 TRP 197 HZ3 -0.36 0.03 -0.07 -0.04 7.13 6.68 3minB1 TRP 197 HH2 -0.18 0.24 0.09 -0.04 7.19 7.30 3minB1 ASP 198 H 0.39 0.53 0.04 -0.55 8.40 8.80 3minB1 ASP 198 HA 0.47 -0.01 0.34 -0.75 4.63 4.68 3minB1 ASP 198 HB2 0.30 0.38 0.33 -0.04 2.71 3.68 3minB1 ASP 198 HB3 0.18 0.07 0.26 -0.04 2.70 3.17 3minB1 ASN 199 H 0.12 0.70 -0.08 -0.55 8.53 8.72 3minB1 ASN 199 HA 0.03 -0.03 0.25 -0.75 4.76 4.25 3minB1 ASN 199 HB2 0.03 0.01 0.11 -0.04 2.88 2.99 3minB1 ASN 199 HB3 0.01 -0.02 -0.03 -0.04 2.79 2.71 3minB1 ASN 199 HD21 0.02 -0.06 -0.01 -0.04 7.03 6.93 3minB1 ASN 199 HD22 0.02 -0.09 -0.09 -0.04 7.74 7.54 3minB1 MET 200 H 0.01 0.48 -0.29 -0.55 8.47 8.12 3minB1 MET 200 HA -0.11 0.03 0.29 -0.75 4.52 3.97 3minB1 MET 200 HB2 -0.07 -0.03 0.15 -0.04 2.15 2.16 3minB1 MET 200 HB3 -0.20 0.07 0.19 -0.04 2.03 2.05 3minB1 MET 200 HG2 -0.16 0.11 0.02 -0.04 2.63 2.56 3minB1 MET 200 HG3 -0.19 -0.02 -0.23 -0.04 2.56 2.08 3minB1 MET 200 HE3 -0.15 0.03 -0.25 -0.04 2.10 1.68 3minB1 PHE 201 H 0.01 0.64 -0.04 -0.55 8.34 8.39 3minB1 PHE 201 HA -0.16 0.04 0.26 -0.75 4.62 4.00 3minB1 PHE 201 HB2 -0.43 0.01 0.04 -0.04 3.15 2.73 3minB1 PHE 201 HB3 0.11 -0.01 0.07 -0.04 3.06 3.18 3minB1 PHE 201 HD2 0.05 -0.02 -0.15 -0.04 7.28 7.11 3minB1 PHE 201 HE2 0.24 0.00 -0.22 -0.04 7.38 7.36 3minB1 PHE 201 HZ 0.34 0.03 -0.10 -0.04 7.32 7.55 3minB1 GLU 202 H 0.09 0.63 -0.10 -0.55 8.60 8.67 3minB1 GLU 202 HA -0.13 0.01 0.35 -0.75 4.29 3.76 3minB1 GLU 202 HB2 0.03 0.05 0.02 -0.04 2.09 2.14 3minB1 GLU 202 HB3 -0.12 0.11 0.06 -0.04 1.99 2.00 3minB1 GLU 202 HG2 -0.09 0.00 -0.07 -0.04 2.34 2.14 3minB1 GLU 202 HG3 -0.02 -0.12 -0.26 -0.04 2.34 1.90 3minB1 GLY 203 H -0.18 0.49 -0.23 -0.55 8.43 7.96 3minB1 GLY 203 HA2 -0.36 -0.06 0.38 -0.51 4.01 3.46 3minB1 GLY 203 HA3 -0.30 0.20 0.38 -0.51 4.01 3.79 3minB1 ILE 204 H -0.32 0.51 -0.11 -0.55 8.25 7.79 3minB1 ILE 204 HA -0.24 -0.01 0.35 -0.75 4.18 3.52 3minB1 ILE 204 HB -0.53 0.06 0.06 -0.04 1.89 1.44 3minB1 ILE 204 HG12 -0.40 -0.02 -0.09 -0.04 1.49 0.94 3minB1 ILE 204 HG13 -0.34 0.18 -0.04 -0.04 1.21 0.97 3minB1 ILE 204 HG23 -0.55 -0.01 -0.14 -0.04 0.93 0.19 3minB1 ILE 204 HD13 -0.66 -0.03 -0.19 -0.04 0.88 -0.04 3minB1 ALA 205 H -0.37 0.62 -0.11 -0.55 8.40 8.00 3minB1 ALA 205 HA 0.15 0.05 0.35 -0.75 4.34 4.14 3minB1 ALA 205 HB3 0.01 -0.00 0.05 -0.04 1.41 1.42 3minB1 ARG 206 H -0.46 0.69 -0.00 -0.55 8.46 8.14 3minB1 ARG 206 HA -0.12 -0.05 0.45 -0.75 4.34 3.86 3minB1 ARG 206 HB2 -0.92 -0.01 0.13 -0.04 1.90 1.06 3minB1 ARG 206 HB3 -0.39 0.17 0.21 -0.04 1.80 1.75 3minB1 ARG 206 HG2 -0.17 0.01 -0.09 -0.04 1.67 1.38 3minB1 ARG 206 HG3 -0.16 -0.04 0.07 -0.04 1.67 1.50 3minB1 ARG 206 HD2 -0.31 0.02 0.01 -0.04 3.22 2.90 3minB1 ARG 206 HD3 -0.15 -0.04 -0.00 -0.04 3.22 2.99 3minB1 TYR 207 H -0.10 0.50 -0.16 -0.55 8.29 7.99 3minB1 TYR 207 HA -0.20 -0.04 0.28 -0.75 4.56 3.84 3minB1 TYR 207 HB2 -0.33 -0.03 0.16 -0.04 3.06 2.82 3minB1 TYR 207 HB3 -0.42 0.13 0.13 -0.04 2.98 2.78 3minB1 TYR 207 HD2 -0.98 -0.00 -0.15 -0.04 7.15 5.97 3minB1 TYR 207 HE2 -0.40 0.04 -0.08 -0.04 6.85 6.37 3minB1 PHE 208 H 0.19 0.45 -0.13 -0.55 8.34 8.30 3minB1 PHE 208 HA -0.08 0.12 0.74 -0.75 4.62 4.65 3minB1 PHE 208 HB2 0.04 0.09 -0.00 -0.04 3.15 3.23 3minB1 PHE 208 HB3 0.00 -0.03 -0.10 -0.04 3.06 2.90 3minB1 PHE 208 HD2 -0.02 0.13 0.01 -0.04 7.28 7.35 3minB1 PHE 208 HE2 -0.11 -0.02 -0.03 -0.04 7.38 7.18 3minB1 PHE 208 HZ -0.11 0.02 -0.02 -0.04 7.32 7.17 3minB1 THR 209 H 0.14 0.24 -0.31 -0.55 8.28 7.81 3minB1 THR 209 HA 0.06 0.17 0.87 -0.75 4.39 4.74 3minB1 THR 209 HB 0.45 0.43 0.11 -0.04 4.32 5.27 3minB1 THR 209 HG23 0.50 -0.05 -0.18 -0.04 1.22 1.46 3minB1 LEU 210 H 0.17 0.58 0.23 -0.55 8.37 8.80 3minB1 LEU 210 HA 0.21 0.02 0.25 -0.75 4.35 4.08 3minB1 LEU 210 HB2 0.19 -0.02 0.24 -0.04 1.64 2.01 3minB1 LEU 210 HB3 0.03 0.01 0.19 -0.04 1.64 1.83 3minB1 LEU 210 HG 0.07 0.01 -0.14 -0.04 1.64 1.54 3minB1 LEU 210 HD13 0.22 -0.01 0.05 -0.04 0.93 1.15 3minB1 LEU 210 HD23 0.04 -0.02 -0.00 -0.04 0.89 0.86 3minB1 LYS 211 H -0.02 0.20 -0.12 -0.55 8.42 7.92 3minB1 LYS 211 HA 0.00 0.09 0.52 -0.75 4.32 4.18 3minB1 LYS 211 HB2 -0.06 0.07 0.06 -0.04 1.87 1.90 3minB1 LYS 211 HB3 -0.03 -0.00 0.18 -0.04 1.79 1.90 3minB1 LYS 211 HG2 -0.03 -0.04 -0.00 -0.04 1.46 1.34 3minB1 LYS 211 HG3 -0.04 0.00 0.02 -0.04 1.46 1.40 3minB1 LYS 211 HD2 -0.01 0.01 0.01 -0.04 1.69 1.66 3minB1 LYS 211 HD3 0.01 0.03 -0.15 -0.04 1.68 1.53 3minB1 LYS 211 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 3minB1 LYS 211 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 3minB1 SER 212 H 0.01 0.52 -0.37 -0.55 8.46 8.08 3minB1 SER 212 HA -0.02 0.11 0.85 -0.75 4.49 4.68 3minB1 SER 212 HB2 -0.02 0.16 0.06 -0.04 3.95 4.12 3minB1 SER 212 HB3 -0.02 -0.07 0.10 -0.04 3.93 3.90 3minB1 MET 213 H 0.01 0.25 0.12 -0.55 8.47 8.30 3minB1 MET 213 HA -0.03 0.06 0.22 -0.75 4.52 4.02 3minB1 MET 213 HB2 0.01 -0.03 0.16 -0.04 2.15 2.25 3minB1 MET 213 HB3 -0.00 0.04 0.09 -0.04 2.03 2.12 3minB1 MET 213 HG2 0.05 0.09 0.09 -0.04 2.63 2.82 3minB1 MET 213 HG3 0.02 0.05 0.06 -0.04 2.56 2.66 3minB1 MET 213 HE3 -0.04 0.06 0.09 -0.04 2.10 2.17 3minB1 ASP 214 H -0.01 0.08 -0.41 -0.55 8.40 7.51 3minB1 ASP 214 HA -0.01 0.05 0.24 -0.75 4.63 4.16 3minB1 ASP 214 HB2 -0.01 -0.02 0.12 -0.04 2.71 2.76 3minB1 ASP 214 HB3 -0.01 -0.04 0.06 -0.04 2.70 2.67 3minB1 ASP 215 H -0.02 0.27 -0.43 -0.55 8.40 7.67 3minB1 ASP 215 HA -0.02 0.15 0.77 -0.75 4.63 4.78 3minB1 ASP 215 HB2 -0.02 -0.06 0.16 -0.04 2.71 2.75 3minB1 ASP 215 HB3 -0.02 -0.02 -0.10 -0.04 2.70 2.53 3minB1 LYS 216 H -0.03 0.56 0.13 -0.55 8.42 8.53 3minB1 LYS 216 HA -0.05 0.05 0.66 -0.75 4.32 4.23 3minB1 LYS 216 HB2 -0.06 0.10 0.15 -0.04 1.87 2.01 3minB1 LYS 216 HB3 -0.10 -0.05 -0.09 -0.04 1.79 1.51 3minB1 LYS 216 HG2 -0.06 -0.03 -0.05 -0.04 1.46 1.28 3minB1 LYS 216 HG3 -0.13 0.00 -0.04 -0.04 1.46 1.25 3minB1 LYS 216 HD2 -0.13 -0.01 -0.02 -0.04 1.69 1.49 3minB1 LYS 216 HD3 -0.07 0.00 -0.25 -0.04 1.68 1.32 3minB1 LYS 216 HE2 -0.05 0.11 -0.14 -0.04 2.99 2.87 3minB1 LYS 216 HE3 -0.09 0.09 -0.05 -0.04 2.99 2.90 3minB1 VAL 217 H -0.03 0.17 0.13 -0.55 8.24 7.96 3minB1 VAL 217 HA -0.00 0.17 0.79 -0.75 4.13 4.33 3minB1 VAL 217 HB -0.01 -0.11 0.15 -0.04 2.12 2.10 3minB1 VAL 217 HG13 -0.00 0.03 -0.11 -0.04 0.97 0.85 3minB1 VAL 217 HG23 -0.01 0.03 -0.08 -0.04 0.95 0.85 3minB1 VAL 218 H 0.03 0.18 0.04 -0.55 8.24 7.93 3minB1 VAL 218 HA 0.08 0.25 0.33 -0.75 4.13 4.04 3minB1 VAL 218 HB 0.04 -0.14 0.22 -0.04 2.12 2.20 3minB1 VAL 218 HG13 -0.01 0.03 0.02 -0.04 0.97 0.98 3minB1 VAL 218 HG23 0.15 0.05 0.11 -0.04 0.95 1.23 3minB1 GLY 219 H -0.01 0.33 -0.23 -0.55 8.43 7.98 3minB1 GLY 219 HA2 -0.04 -0.11 0.17 -0.51 4.01 3.53 3minB1 GLY 219 HA3 -0.02 0.19 0.81 -0.51 4.01 4.48 3minB1 SER 220 H -0.01 0.48 0.03 -0.55 8.46 8.41 3minB1 SER 220 HA -0.02 0.04 0.15 -0.75 4.49 3.92 3minB1 SER 220 HB2 -0.02 -0.04 0.08 -0.04 3.95 3.93 3minB1 SER 220 HB3 -0.01 -0.03 0.10 -0.04 3.93 3.94 3minB1 ASN 221 H -0.02 0.46 -0.11 -0.55 8.53 8.31 3minB1 ASN 221 HA -0.02 0.15 0.84 -0.75 4.76 4.98 3minB1 ASN 221 HB2 -0.03 -0.04 0.05 -0.04 2.88 2.82 3minB1 ASN 221 HB3 -0.03 -0.01 -0.01 -0.04 2.79 2.69 3minB1 ASN 221 HD21 -0.02 -0.03 -0.33 -0.04 7.03 6.61 3minB1 ASN 221 HD22 -0.04 -0.02 -0.21 -0.04 7.74 7.43 3minB1 LYS 222 H -0.02 0.43 -0.10 -0.55 8.42 8.18 3minB1 LYS 222 HA -0.02 0.09 0.35 -0.75 4.32 3.99 3minB1 LYS 222 HB2 -0.01 0.11 -0.17 -0.04 1.87 1.75 3minB1 LYS 222 HB3 -0.01 -0.02 0.21 -0.04 1.79 1.93 3minB1 LYS 222 HG2 -0.01 -0.00 0.03 -0.04 1.46 1.44 3minB1 LYS 222 HG3 -0.02 0.09 -0.20 -0.04 1.46 1.30 3minB1 LYS 222 HD2 -0.01 -0.02 -0.03 -0.04 1.69 1.58 3minB1 LYS 222 HD3 -0.01 -0.01 -0.10 -0.04 1.68 1.52 3minB1 LYS 222 HE2 -0.01 -0.07 0.01 -0.04 2.99 2.88 3minB1 LYS 222 HE3 -0.01 0.02 0.03 -0.04 2.99 2.99 3minB1 LYS 223 H -0.01 -0.03 -0.23 -0.55 8.42 7.60 3minB1 LYS 223 HA 0.02 0.35 0.71 -0.75 4.32 4.65 3minB1 LYS 223 HB2 0.01 -0.08 -0.25 -0.04 1.87 1.50 3minB1 LYS 223 HB3 0.02 -0.05 -0.33 -0.04 1.79 1.39 3minB1 LYS 223 HG2 -0.02 -0.04 -0.27 -0.04 1.46 1.08 3minB1 LYS 223 HG3 -0.02 0.26 -0.33 -0.04 1.46 1.33 3minB1 LYS 223 HD2 -0.03 -0.05 -0.23 -0.04 1.69 1.35 3minB1 LYS 223 HD3 -0.05 0.03 -0.29 -0.04 1.68 1.33 3minB1 LYS 223 HE2 -0.07 -0.01 -0.06 -0.04 2.99 2.81 3minB1 LYS 223 HE3 -0.04 0.08 -0.06 -0.04 2.99 2.92 3minB1 ILE 224 H 0.08 0.54 0.33 -0.55 8.25 8.66 3minB1 ILE 224 HA 0.04 0.18 0.84 -0.75 4.18 4.49 3minB1 ILE 224 HB 0.00 0.05 -0.05 -0.04 1.89 1.85 3minB1 ILE 224 HG12 -0.01 -0.05 -0.13 -0.04 1.49 1.25 3minB1 ILE 224 HG13 0.07 0.02 -0.33 -0.04 1.21 0.93 3minB1 ILE 224 HG23 0.06 0.02 0.01 -0.04 0.93 0.98 3minB1 ILE 224 HD13 0.01 0.03 -0.31 -0.04 0.88 0.56 3minB1 ASN 225 H 0.15 0.60 0.35 -0.55 8.53 9.10 3minB1 ASN 225 HA 0.19 0.11 0.90 -0.75 4.76 5.21 3minB1 ASN 225 HB2 0.34 -0.12 0.11 -0.04 2.88 3.17 3minB1 ASN 225 HB3 0.33 -0.01 0.03 -0.04 2.79 3.10 3minB1 ASN 225 HD21 0.31 0.51 0.01 -0.04 7.03 7.81 3minB1 ASN 225 HD22 0.66 -0.13 -0.11 -0.04 7.74 8.12 3minB1 ILE 226 H 0.19 0.70 0.40 -0.55 8.25 8.99 3minB1 ILE 226 HA 0.12 0.22 0.89 -0.75 4.18 4.66 3minB1 ILE 226 HB 0.15 -0.04 0.05 -0.04 1.89 2.01 3minB1 ILE 226 HG12 0.12 -0.03 -0.14 -0.04 1.49 1.40 3minB1 ILE 226 HG13 0.16 0.04 -0.14 -0.04 1.21 1.23 3minB1 ILE 226 HG23 0.07 -0.02 -0.20 -0.04 0.93 0.73 3minB1 ILE 226 HD13 0.16 -0.02 -0.45 -0.04 0.88 0.53 3minB1 VAL 227 H 0.03 0.59 0.29 -0.55 8.24 8.60 3minB1 VAL 227 HA -0.01 0.36 0.96 -0.75 4.13 4.70 3minB1 VAL 227 HB -0.09 -0.09 0.15 -0.04 2.12 2.05 3minB1 VAL 227 HG13 -0.39 -0.02 -0.08 -0.04 0.97 0.44 3minB1 VAL 227 HG23 0.00 0.03 -0.17 -0.04 0.95 0.77 3minB1 PRO 228 HA -0.13 -0.01 0.29 -0.51 4.44 4.09 3minB1 PRO 228 HB2 -0.05 0.02 -0.04 -0.04 2.28 2.17 3minB1 PRO 228 HB3 0.08 -0.02 0.01 -0.04 2.02 2.05 3minB1 PRO 228 HG2 0.21 -0.01 0.14 -0.04 2.03 2.33 3minB1 PRO 228 HG3 0.38 0.34 0.11 -0.04 2.03 2.82 3minB1 PRO 228 HD2 0.19 0.33 0.34 -0.04 3.68 4.50 3minB1 PRO 228 HD3 0.13 0.15 0.06 -0.04 3.65 3.95 3minB1 GLY 229 H -0.86 0.14 -0.14 -0.55 8.43 7.03 3minB1 GLY 229 HA2 -1.54 -0.01 0.18 -0.51 4.01 2.14 3minB1 GLY 229 HA3 -0.50 0.09 0.60 -0.51 4.01 3.69 3minB1 PHE 230 H -0.32 0.02 0.07 -0.55 8.34 7.56 3minB1 PHE 230 HA -0.52 0.10 0.44 -0.75 4.62 3.89 3minB1 PHE 230 HB2 -0.38 -0.03 0.12 -0.04 3.15 2.81 3minB1 PHE 230 HB3 -0.37 -0.07 0.12 -0.04 3.06 2.69 3minB1 PHE 230 HD2 0.10 -0.01 -0.17 -0.04 7.28 7.16 3minB1 PHE 230 HE2 -0.18 -0.00 -0.23 -0.04 7.38 6.92 3minB1 PHE 230 HZ -0.08 0.03 -0.15 -0.04 7.32 7.08 3minB1 GLU 231 H -0.24 0.29 0.08 -0.55 8.60 8.19 3minB1 GLU 231 HA -0.10 0.02 0.74 -0.75 4.29 4.20 3minB1 GLU 231 HB2 -0.30 0.14 -0.42 -0.04 2.09 1.47 3minB1 GLU 231 HB3 -0.25 0.07 0.01 -0.04 1.99 1.78 3minB1 GLU 231 HG2 -0.97 0.01 -0.09 -0.04 2.34 1.25 3minB1 GLU 231 HG3 -0.69 0.02 -0.18 -0.04 2.34 1.45 3minB1 THR 232 H -0.10 0.10 -0.00 -0.55 8.28 7.73 3minB1 THR 232 HA 0.25 0.34 0.95 -0.75 4.39 5.17 3minB1 THR 232 HB -0.16 0.08 0.15 -0.04 4.32 4.35 3minB1 THR 232 HG23 -0.78 -0.02 -0.21 -0.04 1.22 0.17 3minB1 TYR 233 H 0.07 0.09 -0.13 -0.55 8.29 7.76 3minB1 TYR 233 HA 0.16 0.43 0.98 -0.75 4.56 5.38 3minB1 TYR 233 HB2 -0.04 -0.20 0.08 -0.04 3.06 2.86 3minB1 TYR 233 HB3 0.01 0.30 -0.04 -0.04 2.98 3.21 3minB1 TYR 233 HD2 0.00 -0.01 -0.06 -0.04 7.15 7.04 3minB1 TYR 233 HE2 -0.05 0.05 -0.09 -0.04 6.85 6.72 3minB1 LEU 234 H 0.34 0.74 0.22 -0.55 8.37 9.12 3minB1 LEU 234 HA 0.44 -0.01 0.41 -0.75 4.35 4.44 3minB1 LEU 234 HB2 0.20 0.11 0.25 -0.04 1.64 2.16 3minB1 LEU 234 HB3 0.16 -0.02 -0.01 -0.04 1.64 1.74 3minB1 LEU 234 HG 0.15 0.01 -0.01 -0.04 1.64 1.75 3minB1 LEU 234 HD13 0.36 0.03 -0.06 -0.04 0.93 1.22 3minB1 LEU 234 HD23 0.20 0.05 -0.03 -0.04 0.89 1.07 3minB1 GLY 235 H 0.14 0.42 -0.23 -0.55 8.43 8.22 3minB1 GLY 235 HA2 0.05 0.04 0.22 -0.51 4.01 3.80 3minB1 GLY 235 HA3 0.02 0.17 0.02 -0.51 4.01 3.70 3minB1 ASN 236 H 0.01 0.32 -0.47 -0.55 8.53 7.85 3minB1 ASN 236 HA -0.12 -0.03 0.58 -0.75 4.76 4.44 3minB1 ASN 236 HB2 -0.23 0.28 0.14 -0.04 2.88 3.04 3minB1 ASN 236 HB3 -0.25 0.03 0.01 -0.04 2.79 2.54 3minB1 ASN 236 HD21 -0.03 -0.06 -0.01 -0.04 7.03 6.88 3minB1 ASN 236 HD22 0.02 0.06 -0.01 -0.04 7.74 7.76 3minB1 PHE 237 H -0.17 0.35 -0.01 -0.55 8.34 7.96 3minB1 PHE 237 HA -0.02 0.03 0.33 -0.75 4.62 4.20 3minB1 PHE 237 HB2 0.01 0.13 0.13 -0.04 3.15 3.38 3minB1 PHE 237 HB3 0.00 -0.03 0.04 -0.04 3.06 3.04 3minB1 PHE 237 HD2 0.02 0.03 0.06 -0.04 7.28 7.35 3minB1 PHE 237 HE2 0.02 0.08 -0.08 -0.04 7.38 7.35 3minB1 PHE 237 HZ -0.03 0.07 0.03 -0.04 7.32 7.36 3minB1 ARG 238 H 0.14 0.46 -0.25 -0.55 8.46 8.25 3minB1 ARG 238 HA 0.07 0.04 0.32 -0.75 4.34 4.01 3minB1 ARG 238 HB2 0.05 0.05 0.05 -0.04 1.90 2.01 3minB1 ARG 238 HB3 0.04 -0.01 0.00 -0.04 1.80 1.79 3minB1 ARG 238 HG2 0.10 -0.09 -0.07 -0.04 1.67 1.56 3minB1 ARG 238 HG3 0.13 0.29 0.00 -0.04 1.67 2.05 3minB1 ARG 238 HD2 0.05 -0.01 -0.05 -0.04 3.22 3.16 3minB1 ARG 238 HD3 0.05 0.00 -0.07 -0.04 3.22 3.17 3minB1 VAL 239 H -0.03 0.48 -0.16 -0.55 8.24 7.98 3minB1 VAL 239 HA -0.03 0.04 0.33 -0.75 4.13 3.72 3minB1 VAL 239 HB -0.06 0.15 0.13 -0.04 2.12 2.30 3minB1 VAL 239 HG13 -0.13 0.03 0.01 -0.04 0.97 0.84 3minB1 VAL 239 HG23 -0.07 -0.04 0.01 -0.04 0.95 0.81 3minB1 ILE 240 H -0.09 0.51 -0.11 -0.55 8.25 8.02 3minB1 ILE 240 HA -0.14 -0.01 0.36 -0.75 4.18 3.64 3minB1 ILE 240 HB -0.07 0.14 0.12 -0.04 1.89 2.03 3minB1 ILE 240 HG12 -0.18 0.09 0.08 -0.04 1.49 1.44 3minB1 ILE 240 HG13 -0.18 -0.02 -0.02 -0.04 1.21 0.95 3minB1 ILE 240 HG23 -0.08 -0.00 -0.12 -0.04 0.93 0.68 3minB1 ILE 240 HD13 -0.44 -0.02 -0.01 -0.04 0.88 0.37 3minB1 LYS 241 H -0.06 0.45 -0.19 -0.55 8.42 8.07 3minB1 LYS 241 HA -0.50 0.02 0.33 -0.75 4.32 3.42 3minB1 LYS 241 HB2 0.02 0.13 0.11 -0.04 1.87 2.08 3minB1 LYS 241 HB3 0.07 -0.01 -0.01 -0.04 1.79 1.80 3minB1 LYS 241 HG2 0.17 -0.03 0.01 -0.04 1.46 1.57 3minB1 LYS 241 HG3 -0.03 -0.05 0.03 -0.04 1.46 1.38 3minB1 LYS 241 HD2 0.13 -0.08 -0.03 -0.04 1.69 1.67 3minB1 LYS 241 HD3 0.10 0.12 -0.13 -0.04 1.68 1.73 3minB1 LYS 241 HE2 0.09 0.03 -0.04 -0.04 2.99 3.03 3minB1 LYS 241 HE3 0.17 0.00 -0.02 -0.04 2.99 3.10 3minB1 ARG 242 H -0.04 0.40 -0.27 -0.55 8.46 8.00 3minB1 ARG 242 HA 0.01 0.04 0.40 -0.75 4.34 4.04 3minB1 ARG 242 HB2 0.00 0.12 0.12 -0.04 1.90 2.11 3minB1 ARG 242 HB3 -0.01 0.07 0.18 -0.04 1.80 2.00 3minB1 ARG 242 HG2 0.02 -0.01 0.03 -0.04 1.67 1.67 3minB1 ARG 242 HG3 0.01 -0.01 -0.01 -0.04 1.67 1.62 3minB1 ARG 242 HD2 0.01 0.03 -0.28 -0.04 3.22 2.94 3minB1 ARG 242 HD3 0.02 -0.02 -0.09 -0.04 3.22 3.09 3minB1 MET 243 H -0.04 0.55 -0.08 -0.55 8.47 8.35 3minB1 MET 243 HA 0.02 -0.01 0.35 -0.75 4.52 4.12 3minB1 MET 243 HB2 -0.01 0.11 0.16 -0.04 2.15 2.38 3minB1 MET 243 HB3 0.05 -0.02 -0.00 -0.04 2.03 2.02 3minB1 MET 243 HG2 0.02 -0.05 0.03 -0.04 2.63 2.58 3minB1 MET 243 HG3 -0.03 0.11 0.07 -0.04 2.56 2.67 3minB1 MET 243 HE3 -0.13 -0.00 0.02 -0.04 2.10 1.95 3minB1 LEU 244 H -0.09 0.48 -0.11 -0.55 8.37 8.11 3minB1 LEU 244 HA 0.01 0.03 0.40 -0.75 4.35 4.04 3minB1 LEU 244 HB2 -0.46 0.05 0.09 -0.04 1.64 1.28 3minB1 LEU 244 HB3 -0.04 0.11 -0.05 -0.04 1.64 1.61 3minB1 LEU 244 HG -0.04 0.07 0.05 -0.04 1.64 1.68 3minB1 LEU 244 HD13 -0.29 -0.03 -0.15 -0.04 0.93 0.42 3minB1 LEU 244 HD23 0.04 -0.01 -0.10 -0.04 0.89 0.79 3minB1 SER 245 H -0.01 0.57 -0.08 -0.55 8.46 8.39 3minB1 SER 245 HA 0.13 0.07 0.37 -0.75 4.49 4.31 3minB1 SER 245 HB2 0.06 0.08 0.15 -0.04 3.95 4.20 3minB1 SER 245 HB3 0.08 -0.06 0.01 -0.04 3.93 3.92 3minB1 GLU 246 H 0.03 0.50 -0.22 -0.55 8.60 8.37 3minB1 GLU 246 HA 0.03 -0.02 0.41 -0.75 4.29 3.96 3minB1 GLU 246 HB2 0.03 0.16 0.21 -0.04 2.09 2.46 3minB1 GLU 246 HB3 0.04 -0.13 -0.02 -0.04 1.99 1.84 3minB1 GLU 246 HG2 0.03 -0.07 0.05 -0.04 2.34 2.31 3minB1 GLU 246 HG3 0.03 0.12 0.04 -0.04 2.34 2.49 3minB1 MET 247 H 0.03 0.43 -0.19 -0.55 8.47 8.19 3minB1 MET 247 HA 0.03 0.05 0.59 -0.75 4.52 4.43 3minB1 MET 247 HB2 0.03 0.05 0.09 -0.04 2.15 2.28 3minB1 MET 247 HB3 0.02 0.03 0.07 -0.04 2.03 2.11 3minB1 MET 247 HG2 0.03 -0.09 0.06 -0.04 2.63 2.60 3minB1 MET 247 HG3 0.04 0.13 0.06 -0.04 2.56 2.75 3minB1 MET 247 HE3 -0.01 0.04 -0.24 -0.04 2.10 1.85 3minB1 GLY 248 H 0.04 0.46 -0.56 -0.55 8.43 7.82 3minB1 GLY 248 HA2 0.04 -0.01 0.28 -0.51 4.01 3.82 3minB1 GLY 248 HA3 0.03 -0.00 0.42 -0.51 4.01 3.95 3minB1 VAL 249 H 0.07 0.42 -0.24 -0.55 8.24 7.94 3minB1 VAL 249 HA 0.05 0.16 0.54 -0.75 4.13 4.12 3minB1 VAL 249 HB 0.07 -0.10 0.02 -0.04 2.12 2.06 3minB1 VAL 249 HG13 0.06 -0.01 -0.23 -0.04 0.97 0.76 3minB1 VAL 249 HG23 0.01 0.02 -0.16 -0.04 0.95 0.78 3minB1 GLY 250 H 0.05 0.27 0.22 -0.55 8.43 8.42 3minB1 GLY 250 HA2 0.02 0.02 0.56 -0.51 4.01 4.10 3minB1 GLY 250 HA3 0.01 0.11 0.31 -0.51 4.01 3.93 3minB1 TYR 251 H -0.23 0.22 0.22 -0.55 8.29 7.95 3minB1 TYR 251 HA 0.03 0.23 0.99 -0.75 4.56 5.06 3minB1 TYR 251 HB2 0.06 -0.05 -0.05 -0.04 3.06 2.99 3minB1 TYR 251 HB3 0.04 0.06 -0.34 -0.04 2.98 2.70 3minB1 TYR 251 HD2 0.04 0.16 -0.20 -0.04 7.15 7.11 3minB1 TYR 251 HE2 0.03 -0.02 -0.03 -0.04 6.85 6.80 3minB1 SER 252 H 0.23 0.51 0.23 -0.55 8.46 8.89 3minB1 SER 252 HA -0.00 0.13 0.75 -0.75 4.49 4.61 3minB1 SER 252 HB2 0.07 0.04 -0.17 -0.04 3.95 3.85 3minB1 SER 252 HB3 0.13 -0.06 0.01 -0.04 3.93 3.97 3minB1 LEU 253 H 0.22 0.19 0.03 -0.55 8.37 8.27 3minB1 LEU 253 HA 0.19 0.18 0.84 -0.75 4.35 4.81 3minB1 LEU 253 HB2 0.25 -0.00 0.05 -0.04 1.64 1.89 3minB1 LEU 253 HB3 0.17 -0.04 0.14 -0.04 1.64 1.86 3minB1 LEU 253 HG 0.12 0.05 -0.36 -0.04 1.64 1.41 3minB1 LEU 253 HD13 0.15 0.05 -0.05 -0.04 0.93 1.04 3minB1 LEU 253 HD23 0.20 -0.02 0.00 -0.04 0.89 1.03 3minB1 LEU 254 H 0.19 0.64 0.26 -0.55 8.37 8.91 3minB1 LEU 254 HA 0.12 -0.02 0.63 -0.75 4.35 4.32 3minB1 LEU 254 HB2 0.40 0.00 0.14 -0.04 1.64 2.14 3minB1 LEU 254 HB3 0.68 -0.01 -0.06 -0.04 1.64 2.22 3minB1 LEU 254 HG 0.28 0.14 -0.10 -0.04 1.64 1.91 3minB1 LEU 254 HD13 0.58 0.01 -0.10 -0.04 0.93 1.38 3minB1 LEU 254 HD23 0.19 0.01 -0.28 -0.04 0.89 0.77 3minB1 SER 255 H -0.31 0.12 0.12 -0.55 8.46 7.84 3minB1 SER 255 HA -0.91 0.08 0.25 -0.75 4.49 3.15 3minB1 SER 255 HB2 0.22 -0.03 0.09 -0.04 3.95 4.19 3minB1 SER 255 HB3 0.43 0.02 0.46 -0.04 3.93 4.79 3minB1 ASP 256 H -0.31 0.52 0.29 -0.55 8.40 8.35 3minB1 ASP 256 HA -0.33 0.18 0.87 -0.75 4.63 4.59 3minB1 ASP 256 HB2 -0.05 0.11 -0.14 -0.04 2.71 2.59 3minB1 ASP 256 HB3 -0.13 -0.04 0.21 -0.04 2.70 2.69 3minB1 PRO 257 HA -0.24 0.24 0.64 -0.51 4.44 4.58 3minB1 PRO 257 HB2 -0.32 0.03 -0.01 -0.04 2.28 1.94 3minB1 PRO 257 HB3 -0.22 0.09 -0.26 -0.04 2.02 1.59 3minB1 PRO 257 HG2 -0.74 0.01 -0.07 -0.04 2.03 1.20 3minB1 PRO 257 HG3 -0.19 0.09 -0.02 -0.04 2.03 1.86 3minB1 PRO 257 HD2 -1.45 0.09 0.14 -0.04 3.68 2.42 3minB1 PRO 257 HD3 -0.28 0.15 -0.20 -0.04 3.65 3.29 3minB1 GLU 258 H -0.51 0.09 -0.27 -0.55 8.60 7.37 3minB1 GLU 258 HA -0.16 0.09 0.13 -0.75 4.29 3.60 3minB1 GLU 258 HB2 0.02 0.06 0.04 -0.04 2.09 2.18 3minB1 GLU 258 HB3 -0.14 -0.06 0.07 -0.04 1.99 1.82 3minB1 GLU 258 HG2 -0.08 -0.03 -0.06 -0.04 2.34 2.13 3minB1 GLU 258 HG3 -0.09 -0.03 -0.13 -0.04 2.34 2.06 3minB1 GLU 259 H -0.12 0.07 -0.35 -0.55 8.60 7.65 3minB1 GLU 259 HA -0.03 0.18 0.51 -0.75 4.29 4.19 3minB1 GLU 259 HB2 -0.06 0.09 -0.20 -0.04 2.09 1.89 3minB1 GLU 259 HB3 -0.03 0.01 -0.23 -0.04 1.99 1.69 3minB1 GLU 259 HG2 -0.04 -0.07 -0.05 -0.04 2.34 2.13 3minB1 GLU 259 HG3 -0.03 -0.04 -0.05 -0.04 2.34 2.18 3minB1 VAL 260 H -0.10 0.16 -0.04 -0.55 8.24 7.72 3minB1 VAL 260 HA -0.06 0.04 0.27 -0.75 4.13 3.64 3minB1 VAL 260 HB -0.10 0.01 -0.08 -0.04 2.12 1.91 3minB1 VAL 260 HG13 -0.03 -0.01 0.06 -0.04 0.97 0.95 3minB1 VAL 260 HG23 -0.10 0.08 0.15 -0.04 0.95 1.05 3minB1 LEU 261 H -0.15 0.34 -0.44 -0.55 8.37 7.57 3minB1 LEU 261 HA -0.19 0.18 0.73 -0.75 4.35 4.32 3minB1 LEU 261 HB2 -0.25 -0.01 -0.07 -0.04 1.64 1.28 3minB1 LEU 261 HB3 -0.51 -0.05 0.10 -0.04 1.64 1.14 3minB1 LEU 261 HG -0.37 0.04 -0.12 -0.04 1.64 1.15 3minB1 LEU 261 HD13 -0.71 -0.05 -0.12 -0.04 0.93 0.01 3minB1 LEU 261 HD23 -0.83 0.02 -0.05 -0.04 0.89 -0.02 3minB1 ASP 262 H -0.03 0.38 -0.62 -0.55 8.40 7.58 3minB1 ASP 262 HA 0.07 0.11 0.53 -0.75 4.63 4.59 3minB1 ASP 262 HB2 0.07 -0.02 -0.48 -0.04 2.71 2.24 3minB1 ASP 262 HB3 0.03 0.04 0.11 -0.04 2.70 2.84 3minB1 THR 263 H 0.02 0.13 0.01 -0.55 8.28 7.89 3minB1 THR 263 HA 0.01 0.09 0.65 -0.75 4.39 4.38 3minB1 THR 263 HB 0.01 0.01 0.14 -0.04 4.32 4.44 3minB1 THR 263 HG23 -0.03 0.02 0.02 -0.04 1.22 1.19 3minB1 PRO 264 HA 0.03 0.09 0.63 -0.51 4.44 4.68 3minB1 PRO 264 HB2 0.02 -0.01 -0.09 -0.04 2.28 2.16 3minB1 PRO 264 HB3 0.02 0.04 0.09 -0.04 2.02 2.12 3minB1 PRO 264 HG2 0.01 -0.01 0.08 -0.04 2.03 2.07 3minB1 PRO 264 HG3 0.01 0.02 0.07 -0.04 2.03 2.09 3minB1 PRO 264 HD2 0.01 0.06 0.27 -0.04 3.68 3.98 3minB1 PRO 264 HD3 0.01 0.20 0.20 -0.04 3.65 4.02 3minB1 ALA 265 H 0.03 0.18 0.08 -0.55 8.40 8.14 3minB1 ALA 265 HA 0.05 0.16 0.82 -0.75 4.34 4.61 3minB1 ALA 265 HB3 0.04 0.01 0.15 -0.04 1.41 1.56 3minB1 ASP 266 H 0.04 0.31 -0.05 -0.55 8.40 8.15 3minB1 ASP 266 HA 0.02 0.19 0.75 -0.75 4.63 4.84 3minB1 ASP 266 HB2 0.02 0.01 0.14 -0.04 2.71 2.84 3minB1 ASP 266 HB3 0.02 -0.00 -0.19 -0.04 2.70 2.49 3minB1 GLY 267 H 0.04 0.12 -0.06 -0.55 8.43 7.99 3minB1 GLY 267 HA2 0.03 -0.01 0.30 -0.51 4.01 3.82 3minB1 GLY 267 HA3 0.03 0.19 0.66 -0.51 4.01 4.38 3minB1 GLN 268 H 0.04 0.11 -0.25 -0.55 8.47 7.83 3minB1 GLN 268 HA 0.08 0.16 0.82 -0.75 4.36 4.67 3minB1 GLN 268 HB2 0.04 0.08 -0.01 -0.04 2.15 2.22 3minB1 GLN 268 HB3 0.04 0.05 -0.14 -0.04 2.02 1.93 3minB1 GLN 268 HG2 0.02 0.01 -0.13 -0.04 2.40 2.25 3minB1 GLN 268 HG3 0.02 -0.01 -0.13 -0.04 2.39 2.23 3minB1 GLN 268 HE21 -0.00 -0.02 -0.04 -0.04 6.97 6.86 3minB1 GLN 268 HE22 -0.01 0.11 -0.16 -0.04 7.69 7.59 3minB1 PHE 269 H 0.20 0.16 0.13 -0.55 8.34 8.27 3minB1 PHE 269 HA 0.00 0.13 0.70 -0.75 4.62 4.70 3minB1 PHE 269 HB2 0.00 0.00 0.04 -0.04 3.15 3.15 3minB1 PHE 269 HB3 0.00 -0.02 0.14 -0.04 3.06 3.14 3minB1 PHE 269 HD2 -0.01 0.01 -0.04 -0.04 7.28 7.21 3minB1 PHE 269 HE2 -0.03 0.03 -0.08 -0.04 7.38 7.26 3minB1 PHE 269 HZ -0.09 -0.01 -0.08 -0.04 7.32 7.11 3minB1 ARG 270 H -0.19 0.26 0.11 -0.55 8.46 8.09 3minB1 ARG 270 HA -0.35 0.11 0.87 -0.75 4.34 4.22 3minB1 ARG 270 HB2 -0.11 -0.00 0.13 -0.04 1.90 1.88 3minB1 ARG 270 HB3 -0.14 0.16 0.02 -0.04 1.80 1.80 3minB1 ARG 270 HG2 -0.08 0.01 0.07 -0.04 1.67 1.63 3minB1 ARG 270 HG3 -0.08 0.00 -0.18 -0.04 1.67 1.37 3minB1 ARG 270 HD2 -0.03 -0.00 0.03 -0.04 3.22 3.18 3minB1 ARG 270 HD3 -0.02 -0.03 -0.01 -0.04 3.22 3.12 3minB1 MET 271 H -0.61 0.17 0.08 -0.55 8.47 7.56 3minB1 MET 271 HA -0.67 0.06 0.45 -0.75 4.52 3.60 3minB1 MET 271 HB2 -0.46 -0.03 0.06 -0.04 2.15 1.68 3minB1 MET 271 HB3 -0.61 0.04 0.09 -0.04 2.03 1.51 3minB1 MET 271 HG2 -1.25 0.05 -0.23 -0.04 2.63 1.15 3minB1 MET 271 HG3 -0.31 -0.07 0.05 -0.04 2.56 2.19 3minB1 MET 271 HE3 0.05 -0.03 -0.02 -0.04 2.10 2.07 3minB1 TYR 272 H -0.17 0.10 -0.01 -0.55 8.29 7.66 3minB1 TYR 272 HA -0.05 0.26 0.93 -0.75 4.56 4.94 3minB1 TYR 272 HB2 -0.03 -0.02 0.03 -0.04 3.06 2.99 3minB1 TYR 272 HB3 -0.02 -0.10 0.12 -0.04 2.98 2.94 3minB1 TYR 272 HD2 -0.00 0.03 -0.01 -0.04 7.15 7.13 3minB1 TYR 272 HE2 0.06 0.16 -0.28 -0.04 6.85 6.76 3minB1 ALA 273 H 0.06 0.31 0.09 -0.55 8.40 8.31 3minB1 ALA 273 HA 0.01 0.05 0.38 -0.75 4.34 4.02 3minB1 ALA 273 HB3 -0.03 0.03 -0.19 -0.04 1.41 1.19 3minB1 GLY 274 H -0.01 0.13 0.10 -0.55 8.43 8.10 3minB1 GLY 274 HA2 -0.02 0.05 0.36 -0.51 4.01 3.88 3minB1 GLY 274 HA3 -0.04 -0.07 0.40 -0.51 4.01 3.78 3minB1 GLY 275 H -0.08 0.01 0.22 -0.55 8.43 8.03 3minB1 GLY 275 HA2 -0.14 0.30 0.46 -0.51 4.01 4.12 3minB1 GLY 275 HA3 -0.07 0.10 0.18 -0.51 4.01 3.72 3minB1 THR 276 H -0.26 0.47 0.47 -0.55 8.28 8.42 3minB1 THR 276 HA -0.07 0.07 0.61 -0.75 4.39 4.25 3minB1 THR 276 HB -0.43 -0.00 0.20 -0.04 4.32 4.05 3minB1 THR 276 HG23 0.03 0.05 -0.03 -0.04 1.22 1.22 3minB1 THR 277 H -0.04 0.11 0.23 -0.55 8.28 8.03 3minB1 THR 277 HA -0.03 0.19 0.65 -0.75 4.39 4.44 3minB1 THR 277 HB -0.06 -0.02 0.15 -0.04 4.32 4.36 3minB1 THR 277 HG23 -0.04 0.06 0.06 -0.04 1.22 1.26 3minB1 GLN 278 H -0.11 0.25 0.18 -0.55 8.47 8.25 3minB1 GLN 278 HA -0.65 0.10 0.40 -0.75 4.36 3.45 3minB1 GLN 278 HB2 -0.12 -0.02 0.12 -0.04 2.15 2.09 3minB1 GLN 278 HB3 -0.32 0.08 0.07 -0.04 2.02 1.81 3minB1 GLN 278 HG2 -0.09 0.02 0.02 -0.04 2.40 2.30 3minB1 GLN 278 HG3 -0.08 -0.04 0.10 -0.04 2.39 2.33 3minB1 GLN 278 HE21 -0.09 0.23 -0.03 -0.04 6.97 7.03 3minB1 GLN 278 HE22 -0.06 0.02 -0.11 -0.04 7.69 7.49 3minB1 GLU 279 H -0.11 0.07 -0.16 -0.55 8.60 7.85 3minB1 GLU 279 HA -0.09 0.14 0.36 -0.75 4.29 3.94 3minB1 GLU 279 HB2 -0.06 -0.05 0.05 -0.04 2.09 1.98 3minB1 GLU 279 HB3 -0.05 0.08 0.01 -0.04 1.99 1.99 3minB1 GLU 279 HG2 -0.05 -0.07 0.06 -0.04 2.34 2.24 3minB1 GLU 279 HG3 -0.04 0.06 0.02 -0.04 2.34 2.34 3minB1 GLU 280 H -0.08 0.04 -0.29 -0.55 8.60 7.72 3minB1 GLU 280 HA -0.05 0.08 0.33 -0.75 4.29 3.89 3minB1 GLU 280 HB2 -0.03 0.14 0.13 -0.04 2.09 2.29 3minB1 GLU 280 HB3 0.00 0.01 -0.03 -0.04 1.99 1.92 3minB1 GLU 280 HG2 -0.05 0.08 0.03 -0.04 2.34 2.37 3minB1 GLU 280 HG3 -0.05 -0.07 0.07 -0.04 2.34 2.25 3minB1 MET 281 H -0.14 0.36 -0.26 -0.55 8.47 7.88 3minB1 MET 281 HA 0.04 -0.02 0.26 -0.75 4.52 4.04 3minB1 MET 281 HB2 -0.58 0.13 0.09 -0.04 2.15 1.75 3minB1 MET 281 HB3 -0.10 0.02 -0.09 -0.04 2.03 1.82 3minB1 MET 281 HG2 0.09 0.02 -0.10 -0.04 2.63 2.61 3minB1 MET 281 HG3 -0.03 -0.00 -0.11 -0.04 2.56 2.37 3minB1 MET 281 HE3 0.00 0.02 -0.16 -0.04 2.10 1.92 3minB1 LYS 282 H -0.17 0.44 -0.13 -0.55 8.42 8.01 3minB1 LYS 282 HA -0.00 0.17 0.49 -0.75 4.32 4.22 3minB1 LYS 282 HB2 -0.06 0.00 0.16 -0.04 1.87 1.92 3minB1 LYS 282 HB3 -0.02 -0.02 0.01 -0.04 1.79 1.72 3minB1 LYS 282 HG2 0.14 0.16 0.09 -0.04 1.46 1.81 3minB1 LYS 282 HG3 0.03 -0.03 0.04 -0.04 1.46 1.46 3minB1 LYS 282 HD2 -0.03 -0.11 -0.16 -0.04 1.69 1.36 3minB1 LYS 282 HD3 0.03 -0.01 -0.02 -0.04 1.68 1.64 3minB1 LYS 282 HE2 0.18 0.05 -0.01 -0.04 2.99 3.18 3minB1 LYS 282 HE3 0.39 -0.02 -0.04 -0.04 2.99 3.28 3minB1 ASP 283 H -0.10 0.46 -0.16 -0.55 8.40 8.06 3minB1 ASP 283 HA -0.11 0.06 0.44 -0.75 4.63 4.26 3minB1 ASP 283 HB2 -0.07 0.02 0.07 -0.04 2.71 2.69 3minB1 ASP 283 HB3 -0.07 0.03 0.01 -0.04 2.70 2.63 3minB1 ALA 284 H -0.18 0.29 -0.39 -0.55 8.40 7.58 3minB1 ALA 284 HA -0.13 -0.08 0.14 -0.75 4.34 3.52 3minB1 ALA 284 HB3 -0.25 0.03 -0.01 -0.04 1.41 1.13 3minB1 PRO 285 HA -0.66 0.07 0.58 -0.51 4.44 3.93 3minB1 PRO 285 HB2 -0.28 -0.02 0.04 -0.04 2.28 1.97 3minB1 PRO 285 HB3 -0.37 0.07 0.07 -0.04 2.02 1.75 3minB1 PRO 285 HG2 -0.44 0.06 -0.02 -0.04 2.03 1.59 3minB1 PRO 285 HG3 -1.58 -0.06 -0.05 -0.04 2.03 0.30 3minB1 PRO 285 HD2 -0.39 0.34 -0.26 -0.04 3.68 3.33 3minB1 PRO 285 HD3 -0.81 0.11 -0.17 -0.04 3.65 2.74 3minB1 ASN 286 H -0.16 0.42 -0.08 -0.55 8.53 8.16 3minB1 ASN 286 HA -0.02 0.14 0.07 -0.75 4.76 4.20 3minB1 ASN 286 HB2 -0.06 0.17 0.07 -0.04 2.88 3.01 3minB1 ASN 286 HB3 -0.04 -0.23 0.17 -0.04 2.79 2.65 3minB1 ASN 286 HD21 -0.04 0.12 0.16 -0.04 7.03 7.24 3minB1 ASN 286 HD22 -0.03 0.03 0.18 -0.04 7.74 7.88 3minB1 ALA 287 H 0.05 0.35 -0.86 -0.55 8.40 7.39 3minB1 ALA 287 HA -0.01 -0.13 0.50 -0.75 4.34 3.94 3minB1 ALA 287 HB3 0.10 0.03 -0.11 -0.04 1.41 1.39 3minB1 LEU 288 H -0.05 0.54 0.28 -0.55 8.37 8.59 3minB1 LEU 288 HA -0.10 0.02 0.32 -0.75 4.35 3.84 3minB1 LEU 288 HB2 -0.06 -0.06 0.04 -0.04 1.64 1.52 3minB1 LEU 288 HB3 -0.06 0.01 0.05 -0.04 1.64 1.60 3minB1 LEU 288 HG -0.03 -0.12 -0.05 -0.04 1.64 1.40 3minB1 LEU 288 HD13 -0.02 0.08 -0.19 -0.04 0.93 0.76 3minB1 LEU 288 HD23 -0.03 -0.00 0.10 -0.04 0.89 0.92 3minB1 ASN 289 H -0.13 0.25 0.04 -0.55 8.53 8.15 3minB1 ASN 289 HA -0.43 0.12 0.42 -0.75 4.76 4.11 3minB1 ASN 289 HB2 -0.09 0.12 -0.48 -0.04 2.88 2.39 3minB1 ASN 289 HB3 -0.04 -0.07 -0.16 -0.04 2.79 2.48 3minB1 ASN 289 HD21 -0.01 0.51 0.08 -0.04 7.03 7.57 3minB1 ASN 289 HD22 -0.04 -0.03 -0.02 -0.04 7.74 7.61 3minB1 THR 290 H 0.13 0.26 0.03 -0.55 8.28 8.15 3minB1 THR 290 HA 0.21 0.13 0.89 -0.75 4.39 4.87 3minB1 THR 290 HB 0.23 -0.05 -0.02 -0.04 4.32 4.44 3minB1 THR 290 HG23 0.18 -0.03 -0.27 -0.04 1.22 1.06 3minB1 VAL 291 H 0.11 0.84 0.28 -0.55 8.24 8.92 3minB1 VAL 291 HA 0.03 0.13 0.84 -0.75 4.13 4.37 3minB1 VAL 291 HB 0.00 0.05 -0.05 -0.04 2.12 2.09 3minB1 VAL 291 HG13 0.10 0.01 0.00 -0.04 0.97 1.04 3minB1 VAL 291 HG23 0.14 -0.02 -0.20 -0.04 0.95 0.83 3minB1 LEU 292 H -0.01 0.28 0.08 -0.55 8.37 8.18 3minB1 LEU 292 HA -0.05 0.12 0.75 -0.75 4.35 4.41 3minB1 LEU 292 HB2 -0.09 0.06 0.12 -0.04 1.64 1.69 3minB1 LEU 292 HB3 -0.11 -0.11 -0.09 -0.04 1.64 1.29 3minB1 LEU 292 HG -0.04 0.10 -0.09 -0.04 1.64 1.58 3minB1 LEU 292 HD13 -0.09 -0.02 -0.05 -0.04 0.93 0.73 3minB1 LEU 292 HD23 -0.03 0.01 -0.23 -0.04 0.89 0.59 3minB1 LEU 293 H -0.08 0.64 0.15 -0.55 8.37 8.53 3minB1 LEU 293 HA -0.05 0.10 0.17 -0.75 4.35 3.82 3minB1 LEU 293 HB2 -0.14 0.14 0.06 -0.04 1.64 1.65 3minB1 LEU 293 HB3 -0.15 -0.08 0.02 -0.04 1.64 1.39 3minB1 LEU 293 HG -0.03 0.02 -0.17 -0.04 1.64 1.41 3minB1 LEU 293 HD13 -0.13 -0.02 -0.09 -0.04 0.93 0.65 3minB1 LEU 293 HD23 -0.11 -0.00 -0.09 -0.04 0.89 0.65 3minB1 GLN 294 H -0.20 0.11 -0.38 -0.55 8.47 7.46 3minB1 GLN 294 HA -0.09 0.18 0.82 -0.75 4.36 4.51 3minB1 GLN 294 HB2 -0.45 -0.00 0.10 -0.04 2.15 1.76 3minB1 GLN 294 HB3 -0.26 -0.21 0.10 -0.04 2.02 1.60 3minB1 GLN 294 HG2 -0.06 0.06 -0.18 -0.04 2.40 2.18 3minB1 GLN 294 HG3 -0.16 0.22 -0.27 -0.04 2.39 2.14 3minB1 GLN 294 HE21 -0.03 0.34 -0.16 -0.04 6.97 7.08 3minB1 GLN 294 HE22 -0.19 0.58 -0.12 -0.04 7.69 7.92 3minB1 PRO 295 HA -0.19 -0.00 0.09 -0.51 4.44 3.83 3minB1 PRO 295 HB2 -0.35 0.01 -0.02 -0.04 2.28 1.88 3minB1 PRO 295 HB3 -0.19 0.17 0.07 -0.04 2.02 2.02 3minB1 PRO 295 HG2 -0.22 -0.15 0.06 -0.04 2.03 1.67 3minB1 PRO 295 HG3 -0.19 0.43 0.10 -0.04 2.03 2.32 3minB1 PRO 295 HD2 -0.05 0.01 -0.01 -0.04 3.68 3.59 3minB1 PRO 295 HD3 -0.12 0.52 -0.24 -0.04 3.65 3.77 3minB1 TRP 296 H 0.11 0.14 -0.18 -0.55 7.97 7.49 3minB1 TRP 296 HA 0.02 0.14 0.32 -0.75 4.62 4.35 3minB1 TRP 296 HB2 0.05 -0.07 -0.01 -0.04 3.23 3.15 3minB1 TRP 296 HB3 0.03 -0.03 0.09 -0.04 3.23 3.27 3minB1 TRP 296 HD1 0.14 -0.02 -0.03 -0.04 7.22 7.27 3minB1 TRP 296 HE1 0.06 0.09 -0.03 -0.04 10.20 10.28 3minB1 TRP 296 HE3 0.14 -0.04 0.08 -0.04 7.59 7.72 3minB1 TRP 296 HZ2 0.03 0.10 -0.03 -0.04 7.44 7.49 3minB1 TRP 296 HZ3 0.13 -0.07 -0.08 -0.04 7.13 7.07 3minB1 TRP 296 HH2 0.07 0.10 -0.23 -0.04 7.19 7.09 3minB1 HIS 297 H -0.17 0.45 -0.26 -0.55 8.41 7.88 3minB1 HIS 297 HA 0.06 0.21 0.87 -0.75 4.63 5.02 3minB1 HIS 297 HB2 -0.02 -0.09 0.14 -0.04 3.26 3.25 3minB1 HIS 297 HB3 -0.01 -0.03 0.01 -0.04 3.20 3.12 3minB1 HIS 297 HD2 0.00 0.03 -0.02 -0.04 6.97 6.94 3minB1 HIS 297 HE1 -0.10 0.19 0.07 -0.04 7.75 7.86 3minB1 LEU 298 H -0.06 0.60 -0.07 -0.55 8.37 8.30 3minB1 LEU 298 HA 0.12 0.14 0.90 -0.75 4.35 4.76 3minB1 LEU 298 HB2 -0.12 0.10 -0.03 -0.04 1.64 1.55 3minB1 LEU 298 HB3 -0.02 -0.02 0.11 -0.04 1.64 1.68 3minB1 LEU 298 HG -0.32 -0.01 -0.33 -0.04 1.64 0.93 3minB1 LEU 298 HD13 -0.21 0.00 -0.28 -0.04 0.93 0.41 3minB1 LEU 298 HD23 0.15 0.01 -0.04 -0.04 0.89 0.97 3minB1 GLU 299 H 0.03 0.14 -0.14 -0.55 8.60 8.09 3minB1 GLU 299 HA -0.05 0.12 0.28 -0.75 4.29 3.90 3minB1 GLU 299 HB2 0.04 -0.04 0.10 -0.04 2.09 2.14 3minB1 GLU 299 HB3 0.00 0.07 0.04 -0.04 1.99 2.06 3minB1 GLU 299 HG2 -0.10 0.07 0.03 -0.04 2.34 2.30 3minB1 GLU 299 HG3 -0.04 -0.03 0.04 -0.04 2.34 2.27 3minB1 LYS 300 H 0.06 0.07 -0.17 -0.55 8.42 7.82 3minB1 LYS 300 HA 0.03 0.11 0.34 -0.75 4.32 4.04 3minB1 LYS 300 HB2 0.05 -0.03 0.05 -0.04 1.87 1.90 3minB1 LYS 300 HB3 0.07 0.00 -0.05 -0.04 1.79 1.77 3minB1 LYS 300 HG2 0.00 0.05 -0.09 -0.04 1.46 1.38 3minB1 LYS 300 HG3 0.02 0.03 0.03 -0.04 1.46 1.50 3minB1 LYS 300 HD2 0.02 -0.03 -0.00 -0.04 1.69 1.64 3minB1 LYS 300 HD3 0.02 -0.02 -0.05 -0.04 1.68 1.58 3minB1 LYS 300 HE2 -0.01 0.03 -0.00 -0.04 2.99 2.97 3minB1 LYS 300 HE3 -0.01 -0.01 0.02 -0.04 2.99 2.95 3minB1 THR 301 H 0.09 0.06 -0.25 -0.55 8.28 7.64 3minB1 THR 301 HA 0.11 0.07 0.42 -0.75 4.39 4.24 3minB1 THR 301 HB 0.09 0.10 0.07 -0.04 4.32 4.54 3minB1 THR 301 HG23 0.20 0.02 -0.10 -0.04 1.22 1.29 3minB1 LYS 302 H -0.00 0.41 -0.21 -0.55 8.42 8.06 3minB1 LYS 302 HA -0.06 0.05 0.35 -0.75 4.32 3.91 3minB1 LYS 302 HB2 -0.06 -0.01 0.06 -0.04 1.87 1.81 3minB1 LYS 302 HB3 -0.05 0.07 0.19 -0.04 1.79 1.96 3minB1 LYS 302 HG2 -0.06 0.01 -0.08 -0.04 1.46 1.29 3minB1 LYS 302 HG3 -0.07 0.01 0.02 -0.04 1.46 1.38 3minB1 LYS 302 HD2 -0.13 -0.05 -0.04 -0.04 1.69 1.44 3minB1 LYS 302 HD3 -0.09 -0.03 -0.01 -0.04 1.68 1.50 3minB1 LYS 302 HE2 -0.07 0.02 -0.03 -0.04 2.99 2.87 3minB1 LYS 302 HE3 -0.09 0.09 -0.05 -0.04 2.99 2.90 3minB1 LYS 303 H -0.01 0.50 0.03 -0.55 8.42 8.39 3minB1 LYS 303 HA -0.03 0.02 0.34 -0.75 4.32 3.89 3minB1 LYS 303 HB2 0.03 0.06 0.16 -0.04 1.87 2.08 3minB1 LYS 303 HB3 0.02 0.00 0.02 -0.04 1.79 1.79 3minB1 LYS 303 HG2 -0.01 0.01 0.06 -0.04 1.46 1.48 3minB1 LYS 303 HG3 -0.01 0.05 0.10 -0.04 1.46 1.55 3minB1 LYS 303 HD2 0.01 -0.06 -0.03 -0.04 1.69 1.57 3minB1 LYS 303 HD3 0.01 0.02 0.00 -0.04 1.68 1.68 3minB1 LYS 303 HE2 -0.00 0.03 0.00 -0.04 2.99 2.98 3minB1 LYS 303 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.90 3minB1 PHE 304 H 0.08 0.41 -0.31 -0.55 8.34 7.97 3minB1 PHE 304 HA -0.11 0.04 0.51 -0.75 4.62 4.30 3minB1 PHE 304 HB2 -0.10 -0.02 0.10 -0.04 3.15 3.09 3minB1 PHE 304 HB3 -0.20 0.06 0.14 -0.04 3.06 3.02 3minB1 PHE 304 HD2 -0.25 -0.00 -0.07 -0.04 7.28 6.92 3minB1 PHE 304 HE2 0.16 0.05 -0.14 -0.04 7.38 7.40 3minB1 PHE 304 HZ 0.14 0.02 -0.04 -0.04 7.32 7.39 3minB1 VAL 305 H -0.23 0.68 0.05 -0.55 8.24 8.19 3minB1 VAL 305 HA -1.23 0.01 0.41 -0.75 4.13 2.57 3minB1 VAL 305 HB -0.23 0.06 0.16 -0.04 2.12 2.07 3minB1 VAL 305 HG13 -0.05 0.00 -0.13 -0.04 0.97 0.75 3minB1 VAL 305 HG23 -0.93 -0.00 -0.03 -0.04 0.95 -0.05 3minB1 GLU 306 H -0.15 0.62 -0.06 -0.55 8.60 8.47 3minB1 GLU 306 HA -0.02 0.14 0.64 -0.75 4.29 4.29 3minB1 GLU 306 HB2 -0.06 -0.03 0.15 -0.04 2.09 2.10 3minB1 GLU 306 HB3 -0.03 -0.02 0.04 -0.04 1.99 1.94 3minB1 GLU 306 HG2 -0.01 0.22 0.21 -0.04 2.34 2.71 3minB1 GLU 306 HG3 -0.05 0.02 0.10 -0.04 2.34 2.38 3minB1 GLY 307 H -0.13 0.49 0.01 -0.55 8.43 8.26 3minB1 GLY 307 HA2 -0.06 -0.02 0.26 -0.51 4.01 3.69 3minB1 GLY 307 HA3 -0.09 0.03 0.37 -0.51 4.01 3.82 3minB1 THR 308 H -0.41 0.54 -0.05 -0.55 8.28 7.81 3minB1 THR 308 HA -0.10 0.19 0.97 -0.75 4.39 4.69 3minB1 THR 308 HB -1.01 0.05 0.09 -0.04 4.32 3.42 3minB1 THR 308 HG23 0.00 -0.02 -0.02 -0.04 1.22 1.15 3minB1 TRP 309 H -0.23 0.20 0.05 -0.55 7.97 7.45 3minB1 TRP 309 HA -0.23 0.07 0.50 -0.75 4.62 4.21 3minB1 TRP 309 HB2 -0.46 0.24 0.16 -0.04 3.23 3.13 3minB1 TRP 309 HB3 -0.75 0.05 0.06 -0.04 3.23 2.56 3minB1 TRP 309 HD1 -0.35 -0.05 -0.25 -0.04 7.22 6.52 3minB1 TRP 309 HE1 0.22 -0.02 -0.16 -0.04 10.20 10.20 3minB1 TRP 309 HE3 -0.26 0.05 -0.14 -0.04 7.59 7.21 3minB1 TRP 309 HZ2 0.18 -0.01 -0.08 -0.04 7.44 7.49 3minB1 TRP 309 HZ3 0.19 -0.06 -0.14 -0.04 7.13 7.08 3minB1 TRP 309 HH2 0.24 -0.07 -0.11 -0.04 7.19 7.22 3minB1 LYS 310 H -0.02 0.17 -0.39 -0.55 8.42 7.63 3minB1 LYS 310 HA 0.03 0.18 0.33 -0.75 4.32 4.11 3minB1 LYS 310 HB2 0.09 0.15 0.15 -0.04 1.87 2.22 3minB1 LYS 310 HB3 0.06 -0.12 0.15 -0.04 1.79 1.84 3minB1 LYS 310 HG2 0.02 0.13 -0.40 -0.04 1.46 1.17 3minB1 LYS 310 HG3 0.02 -0.08 -0.06 -0.04 1.46 1.30 3minB1 LYS 310 HD2 0.01 -0.13 -0.01 -0.04 1.69 1.52 3minB1 LYS 310 HD3 -0.01 0.19 -0.06 -0.04 1.68 1.76 3minB1 LYS 310 HE2 -0.01 0.12 0.04 -0.04 2.99 3.10 3minB1 LYS 310 HE3 0.00 -0.10 0.01 -0.04 2.99 2.85 3minB1 HIS 311 H 0.11 0.28 0.08 -0.55 8.41 8.34 3minB1 HIS 311 HA 0.06 0.31 0.97 -0.75 4.63 5.22 3minB1 HIS 311 HB2 0.13 -0.09 -0.09 -0.04 3.26 3.16 3minB1 HIS 311 HB3 0.10 -0.18 -0.09 -0.04 3.20 2.99 3minB1 HIS 311 HD2 0.11 0.21 -0.47 -0.04 6.97 6.77 3minB1 HIS 311 HE1 0.13 0.08 -0.04 -0.04 7.75 7.87 3minB1 GLU 312 H 0.06 0.28 0.07 -0.55 8.60 8.47 3minB1 GLU 312 HA 0.03 0.08 0.60 -0.75 4.29 4.23 3minB1 GLU 312 HB2 0.00 0.02 0.20 -0.04 2.09 2.27 3minB1 GLU 312 HB3 0.00 -0.02 0.04 -0.04 1.99 1.96 3minB1 GLU 312 HG2 0.02 -0.00 -0.09 -0.04 2.34 2.23 3minB1 GLU 312 HG3 0.03 0.09 0.00 -0.04 2.34 2.42 3minB1 VAL 313 H 0.02 0.23 0.03 -0.55 8.24 7.97 3minB1 VAL 313 HA 0.02 0.19 0.43 -0.75 4.13 4.01 3minB1 VAL 313 HB -0.03 -0.08 0.14 -0.04 2.12 2.11 3minB1 VAL 313 HG13 -0.04 0.01 -0.06 -0.04 0.97 0.84 3minB1 VAL 313 HG23 0.02 0.06 -0.02 -0.04 0.95 0.97 3minB1 PRO 314 HA -0.04 0.05 0.42 -0.51 4.44 4.36 3minB1 PRO 314 HB2 -0.05 -0.07 -0.04 -0.04 2.28 2.08 3minB1 PRO 314 HB3 -0.05 0.02 0.03 -0.04 2.02 1.98 3minB1 PRO 314 HG2 -0.05 0.00 0.00 -0.04 2.03 1.95 3minB1 PRO 314 HG3 -0.03 0.15 0.09 -0.04 2.03 2.20 3minB1 PRO 314 HD2 -0.01 -0.01 0.25 -0.04 3.68 3.86 3minB1 PRO 314 HD3 -0.00 0.20 0.26 -0.04 3.65 4.07 3minB1 LYS 315 H -0.05 0.16 0.09 -0.55 8.42 8.06 3minB1 LYS 315 HA -0.10 0.08 0.36 -0.75 4.32 3.90 3minB1 LYS 315 HB2 -0.05 0.02 0.16 -0.04 1.87 1.96 3minB1 LYS 315 HB3 -0.06 -0.01 0.22 -0.04 1.79 1.90 3minB1 LYS 315 HG2 -0.09 0.02 -0.01 -0.04 1.46 1.35 3minB1 LYS 315 HG3 -0.05 0.01 0.02 -0.04 1.46 1.39 3minB1 LYS 315 HD2 -0.07 -0.01 -0.00 -0.04 1.69 1.57 3minB1 LYS 315 HD3 -0.12 0.01 -0.12 -0.04 1.68 1.41 3minB1 LYS 315 HE2 -0.10 -0.02 -0.05 -0.04 2.99 2.79 3minB1 LYS 315 HE3 -0.05 0.02 -0.02 -0.04 2.99 2.90 3minB1 LEU 316 H -0.10 0.55 0.13 -0.55 8.37 8.40 3minB1 LEU 316 HA -0.13 0.12 0.85 -0.75 4.35 4.43 3minB1 LEU 316 HB2 -0.03 0.02 0.02 -0.04 1.64 1.61 3minB1 LEU 316 HB3 -0.00 0.14 -0.09 -0.04 1.64 1.65 3minB1 LEU 316 HG -0.05 -0.08 -0.33 -0.04 1.64 1.14 3minB1 LEU 316 HD13 -0.00 -0.00 -0.08 -0.04 0.93 0.80 3minB1 LEU 316 HD23 -0.01 0.02 -0.19 -0.04 0.89 0.66 3minB1 ASN 317 H -0.38 0.11 0.11 -0.55 8.53 7.82 3minB1 ASN 317 HA -0.33 0.04 0.61 -0.75 4.76 4.33 3minB1 ASN 317 HB2 -1.49 0.02 -0.02 -0.04 2.88 1.35 3minB1 ASN 317 HB3 -1.38 -0.07 0.11 -0.04 2.79 1.40 3minB1 ASN 317 HD21 -0.34 0.04 -0.03 -0.04 7.03 6.67 3minB1 ASN 317 HD22 -0.40 -0.08 -0.00 -0.04 7.74 7.22 3minB1 ILE 318 H -0.11 -0.03 0.14 -0.55 8.25 7.69 3minB1 ILE 318 HA -0.04 0.43 0.48 -0.75 4.18 4.29 3minB1 ILE 318 HB 0.07 -0.11 0.18 -0.04 1.89 1.99 3minB1 ILE 318 HG12 0.03 -0.04 -0.28 -0.04 1.49 1.17 3minB1 ILE 318 HG13 -0.02 0.23 0.03 -0.04 1.21 1.41 3minB1 ILE 318 HG23 0.28 0.01 0.06 -0.04 0.93 1.24 3minB1 ILE 318 HD13 0.10 -0.05 -0.20 -0.04 0.88 0.69 3minB1 PRO 319 HA 0.06 0.14 0.23 -0.51 4.44 4.37 3minB1 PRO 319 HB2 -0.43 -0.13 0.19 -0.04 2.28 1.87 3minB1 PRO 319 HB3 -0.44 0.12 0.11 -0.04 2.02 1.77 3minB1 PRO 319 HG2 -0.35 -0.10 0.11 -0.04 2.03 1.64 3minB1 PRO 319 HG3 -0.79 0.06 0.07 -0.04 2.03 1.32 3minB1 PRO 319 HD2 -0.15 0.11 0.22 -0.04 3.68 3.82 3minB1 PRO 319 HD3 -0.15 0.25 0.18 -0.04 3.65 3.89 3minB1 MET 320 H 0.29 0.65 0.12 -0.55 8.47 8.98 3minB1 MET 320 HA -0.12 0.11 0.89 -0.75 4.52 4.65 3minB1 MET 320 HB2 0.19 0.01 -0.00 -0.04 2.15 2.31 3minB1 MET 320 HB3 -0.07 0.06 -0.14 -0.04 2.03 1.84 3minB1 MET 320 HG2 -0.09 0.27 -0.07 -0.04 2.63 2.70 3minB1 MET 320 HG3 0.01 -0.08 -0.32 -0.04 2.56 2.13 3minB1 MET 320 HE3 -0.15 0.04 -0.15 -0.04 2.10 1.80 3minB1 GLY 321 H -0.35 0.18 0.03 -0.55 8.43 7.75 3minB1 GLY 321 HA2 -0.51 0.08 0.32 -0.51 4.01 3.39 3minB1 GLY 321 HA3 -0.16 0.14 0.51 -0.51 4.01 3.99 3minB1 LEU 322 H 0.13 0.22 0.09 -0.55 8.37 8.26 3minB1 LEU 322 HA 0.19 0.07 0.32 -0.75 4.35 4.17 3minB1 LEU 322 HB2 0.15 0.06 0.12 -0.04 1.64 1.92 3minB1 LEU 322 HB3 0.06 -0.02 0.19 -0.04 1.64 1.83 3minB1 LEU 322 HG 0.08 0.00 -0.10 -0.04 1.64 1.59 3minB1 LEU 322 HD13 0.10 -0.01 0.00 -0.04 0.93 0.99 3minB1 LEU 322 HD23 0.03 0.03 0.00 -0.04 0.89 0.92 3minB1 ASP 323 H -0.03 0.17 0.01 -0.55 8.40 8.00 3minB1 ASP 323 HA 0.11 0.08 0.18 -0.75 4.63 4.24 3minB1 ASP 323 HB2 -0.13 0.00 0.11 -0.04 2.71 2.65 3minB1 ASP 323 HB3 0.18 0.05 0.01 -0.04 2.70 2.89 3minB1 TRP 324 H 0.04 0.17 -0.29 -0.55 7.97 7.35 3minB1 TRP 324 HA 0.04 0.05 0.32 -0.75 4.62 4.28 3minB1 TRP 324 HB2 -0.02 0.29 0.10 -0.04 3.23 3.56 3minB1 TRP 324 HB3 0.00 0.11 -0.01 -0.04 3.23 3.30 3minB1 TRP 324 HD1 0.03 -0.06 -0.29 -0.04 7.22 6.87 3minB1 TRP 324 HE1 0.03 0.06 -0.03 -0.04 10.20 10.22 3minB1 TRP 324 HE3 0.01 0.14 0.11 -0.04 7.59 7.80 3minB1 TRP 324 HZ2 0.02 0.05 -0.01 -0.04 7.44 7.47 3minB1 TRP 324 HZ3 0.05 -0.12 -0.28 -0.04 7.13 6.74 3minB1 TRP 324 HH2 0.03 -0.00 -0.09 -0.04 7.19 7.08 3minB1 THR 325 H 0.08 0.52 -0.38 -0.55 8.28 7.95 3minB1 THR 325 HA -0.03 0.00 0.50 -0.75 4.39 4.11 3minB1 THR 325 HB -0.26 0.16 0.02 -0.04 4.32 4.20 3minB1 THR 325 HG23 -0.79 -0.06 -0.02 -0.04 1.22 0.31 3minB1 ASP 326 H 0.15 0.51 -0.19 -0.55 8.40 8.33 3minB1 ASP 326 HA 0.18 -0.01 0.31 -0.75 4.63 4.36 3minB1 ASP 326 HB2 0.14 0.17 0.17 -0.04 2.71 3.15 3minB1 ASP 326 HB3 0.12 -0.02 -0.03 -0.04 2.70 2.73 3minB1 GLU 327 H 0.17 0.63 0.00 -0.55 8.60 8.85 3minB1 GLU 327 HA 0.07 0.01 0.35 -0.75 4.29 3.97 3minB1 GLU 327 HB2 0.15 0.05 0.15 -0.04 2.09 2.40 3minB1 GLU 327 HB3 0.05 -0.01 0.01 -0.04 1.99 2.00 3minB1 GLU 327 HG2 0.07 -0.00 0.03 -0.04 2.34 2.40 3minB1 GLU 327 HG3 0.14 0.01 0.06 -0.04 2.34 2.50 3minB1 PHE 328 H 0.22 0.49 -0.27 -0.55 8.34 8.22 3minB1 PHE 328 HA -0.03 -0.01 0.30 -0.75 4.62 4.13 3minB1 PHE 328 HB2 -0.03 0.08 0.14 -0.04 3.15 3.30 3minB1 PHE 328 HB3 -0.05 0.12 0.21 -0.04 3.06 3.29 3minB1 PHE 328 HD2 -0.06 0.04 -0.08 -0.04 7.28 7.13 3minB1 PHE 328 HE2 -0.06 -0.01 -0.09 -0.04 7.38 7.17 3minB1 PHE 328 HZ -0.06 0.01 -0.08 -0.04 7.32 7.14 3minB1 LEU 329 H 0.15 0.57 -0.11 -0.55 8.37 8.44 3minB1 LEU 329 HA -0.07 0.00 0.32 -0.75 4.35 3.85 3minB1 LEU 329 HB2 0.12 0.19 0.19 -0.04 1.64 2.10 3minB1 LEU 329 HB3 0.07 -0.01 -0.02 -0.04 1.64 1.64 3minB1 LEU 329 HG 0.09 0.01 0.01 -0.04 1.64 1.71 3minB1 LEU 329 HD13 0.20 -0.00 -0.02 -0.04 0.93 1.06 3minB1 LEU 329 HD23 0.17 -0.02 -0.06 -0.04 0.89 0.94 3minB1 MET 330 H 0.02 0.55 -0.15 -0.55 8.47 8.34 3minB1 MET 330 HA -0.01 0.04 0.51 -0.75 4.52 4.30 3minB1 MET 330 HB2 0.01 0.09 0.13 -0.04 2.15 2.35 3minB1 MET 330 HB3 0.00 -0.04 0.03 -0.04 2.03 1.98 3minB1 MET 330 HG2 0.03 -0.03 0.01 -0.04 2.63 2.59 3minB1 MET 330 HG3 0.05 0.05 0.02 -0.04 2.56 2.64 3minB1 MET 330 HE3 0.02 -0.00 -0.03 -0.04 2.10 2.05 3minB1 LYS 331 H -0.08 0.65 -0.02 -0.55 8.42 8.41 3minB1 LYS 331 HA -0.07 0.00 0.44 -0.75 4.32 3.94 3minB1 LYS 331 HB2 -0.07 -0.01 0.07 -0.04 1.87 1.82 3minB1 LYS 331 HB3 -0.18 0.09 0.11 -0.04 1.79 1.77 3minB1 LYS 331 HG2 -0.08 -0.06 -0.06 -0.04 1.46 1.21 3minB1 LYS 331 HG3 -0.12 0.02 -0.18 -0.04 1.46 1.14 3minB1 LYS 331 HD2 -0.05 0.03 0.01 -0.04 1.69 1.64 3minB1 LYS 331 HD3 -0.06 -0.02 0.10 -0.04 1.68 1.67 3minB1 LYS 331 HE2 -0.04 0.02 -0.02 -0.04 2.99 2.90 3minB1 LYS 331 HE3 -0.05 -0.09 -0.04 -0.04 2.99 2.78 3minB1 VAL 332 H -0.29 0.57 -0.15 -0.55 8.24 7.83 3minB1 VAL 332 HA -0.19 -0.01 0.29 -0.75 4.13 3.47 3minB1 VAL 332 HB -0.25 0.10 0.10 -0.04 2.12 2.03 3minB1 VAL 332 HG13 -0.10 -0.00 -0.15 -0.04 0.97 0.67 3minB1 VAL 332 HG23 -0.71 0.01 -0.04 -0.04 0.95 0.16 3minB1 SER 333 H -0.09 0.44 -0.24 -0.55 8.46 8.02 3minB1 SER 333 HA -0.03 0.17 0.38 -0.75 4.49 4.25 3minB1 SER 333 HB2 -0.02 0.05 0.20 -0.04 3.95 4.13 3minB1 SER 333 HB3 -0.03 0.09 0.24 -0.04 3.93 4.19 3minB1 GLU 334 H -0.05 0.53 -0.15 -0.55 8.60 8.38 3minB1 GLU 334 HA -0.02 -0.03 0.30 -0.75 4.29 3.78 3minB1 GLU 334 HB2 -0.03 0.03 0.16 -0.04 2.09 2.21 3minB1 GLU 334 HB3 -0.05 0.11 0.27 -0.04 1.99 2.28 3minB1 GLU 334 HG2 -0.03 0.04 -0.08 -0.04 2.34 2.23 3minB1 GLU 334 HG3 -0.02 -0.05 0.02 -0.04 2.34 2.25 3minB1 ILE 335 H -0.06 0.54 0.03 -0.55 8.25 8.21 3minB1 ILE 335 HA -0.04 -0.03 0.27 -0.75 4.18 3.63 3minB1 ILE 335 HB -0.07 0.08 0.09 -0.04 1.89 1.95 3minB1 ILE 335 HG12 -0.05 -0.01 0.01 -0.04 1.49 1.39 3minB1 ILE 335 HG13 -0.06 0.03 0.10 -0.04 1.21 1.23 3minB1 ILE 335 HG23 -0.05 -0.02 -0.17 -0.04 0.93 0.65 3minB1 ILE 335 HD13 -0.07 -0.04 -0.11 -0.04 0.88 0.62 3minB1 SER 336 H -0.04 0.51 -0.26 -0.55 8.46 8.13 3minB1 SER 336 HA -0.02 0.16 0.75 -0.75 4.49 4.63 3minB1 SER 336 HB2 -0.00 -0.02 0.11 -0.04 3.95 3.99 3minB1 SER 336 HB3 -0.02 -0.09 0.00 -0.04 3.93 3.78 3minB1 GLY 337 H -0.02 0.57 -0.00 -0.55 8.43 8.43 3minB1 GLY 337 HA2 -0.01 -0.04 0.31 -0.51 4.01 3.76 3minB1 GLY 337 HA3 -0.01 -0.03 0.43 -0.51 4.01 3.89 3minB1 GLN 338 H -0.01 0.16 -0.19 -0.55 8.47 7.88 3minB1 GLN 338 HA 0.00 0.16 0.82 -0.75 4.36 4.58 3minB1 GLN 338 HB2 -0.00 -0.15 -0.01 -0.04 2.15 1.94 3minB1 GLN 338 HB3 0.01 0.24 0.04 -0.04 2.02 2.27 3minB1 GLN 338 HG2 0.00 0.08 -0.18 -0.04 2.40 2.26 3minB1 GLN 338 HG3 0.02 -0.02 -0.26 -0.04 2.39 2.08 3minB1 GLN 338 HE21 0.00 -0.13 0.04 -0.04 6.97 6.84 3minB1 GLN 338 HE22 0.00 0.12 -0.14 -0.04 7.69 7.63 3minB1 PRO 339 HA 0.00 0.01 0.61 -0.51 4.44 4.55 3minB1 PRO 339 HB2 0.01 -0.01 -0.09 -0.04 2.28 2.15 3minB1 PRO 339 HB3 0.00 0.01 0.05 -0.04 2.02 2.05 3minB1 PRO 339 HG2 0.01 -0.01 0.04 -0.04 2.03 2.03 3minB1 PRO 339 HG3 0.01 0.00 0.05 -0.04 2.03 2.05 3minB1 PRO 339 HD2 0.01 0.15 0.27 -0.04 3.68 4.07 3minB1 PRO 339 HD3 0.00 0.22 0.13 -0.04 3.65 3.96 3minB1 ILE 340 H 0.01 0.08 0.11 -0.55 8.25 7.90 3minB1 ILE 340 HA 0.03 0.14 0.51 -0.75 4.18 4.11 3minB1 ILE 340 HB 0.03 -0.05 0.13 -0.04 1.89 1.96 3minB1 ILE 340 HG12 0.03 0.05 -0.04 -0.04 1.49 1.49 3minB1 ILE 340 HG13 0.01 0.05 0.04 -0.04 1.21 1.27 3minB1 ILE 340 HG23 0.07 -0.01 -0.13 -0.04 0.93 0.82 3minB1 ILE 340 HD13 0.04 -0.02 -0.18 -0.04 0.88 0.68 3minB1 PRO 341 HA 0.02 0.09 0.43 -0.51 4.44 4.47 3minB1 PRO 341 HB2 0.02 -0.18 0.04 -0.04 2.28 2.11 3minB1 PRO 341 HB3 0.02 0.23 0.12 -0.04 2.02 2.34 3minB1 PRO 341 HG2 0.04 -0.29 0.00 -0.04 2.03 1.74 3minB1 PRO 341 HG3 0.03 0.31 -0.27 -0.04 2.03 2.06 3minB1 PRO 341 HD2 0.04 -0.01 0.21 -0.04 3.68 3.88 3minB1 PRO 341 HD3 0.03 0.50 0.30 -0.04 3.65 4.44 3minB1 ALA 342 H 0.01 0.24 0.17 -0.55 8.40 8.27 3minB1 ALA 342 HA 0.01 0.08 0.36 -0.75 4.34 4.03 3minB1 ALA 342 HB3 0.01 0.04 0.11 -0.04 1.41 1.53 3minB1 SER 343 H 0.02 0.15 -0.27 -0.55 8.46 7.81 3minB1 SER 343 HA 0.01 0.06 0.41 -0.75 4.49 4.22 3minB1 SER 343 HB2 0.02 0.03 -0.01 -0.04 3.95 3.95 3minB1 SER 343 HB3 0.02 0.05 0.07 -0.04 3.93 4.02 3minB1 LEU 344 H 0.04 0.36 -0.18 -0.55 8.37 8.05 3minB1 LEU 344 HA 0.10 -0.00 0.46 -0.75 4.35 4.15 3minB1 LEU 344 HB2 0.08 0.20 0.05 -0.04 1.64 1.94 3minB1 LEU 344 HB3 0.20 -0.04 -0.01 -0.04 1.64 1.75 3minB1 LEU 344 HG 0.07 -0.02 -0.02 -0.04 1.64 1.63 3minB1 LEU 344 HD13 0.08 0.04 0.02 -0.04 0.93 1.03 3minB1 LEU 344 HD23 0.14 -0.02 -0.02 -0.04 0.89 0.94 3minB1 THR 345 H 0.02 0.41 -0.22 -0.55 8.28 7.94 3minB1 THR 345 HA -0.04 0.02 0.40 -0.75 4.39 4.01 3minB1 THR 345 HB -0.01 0.09 0.11 -0.04 4.32 4.47 3minB1 THR 345 HG23 -0.02 -0.01 -0.04 -0.04 1.22 1.11 3minB1 LYS 346 H -0.02 0.61 -0.10 -0.55 8.42 8.35 3minB1 LYS 346 HA -0.04 0.02 0.32 -0.75 4.32 3.86 3minB1 LYS 346 HB2 -0.02 0.04 0.11 -0.04 1.87 1.96 3minB1 LYS 346 HB3 -0.01 0.09 0.17 -0.04 1.79 1.99 3minB1 LYS 346 HG2 -0.02 -0.01 -0.15 -0.04 1.46 1.25 3minB1 LYS 346 HG3 -0.03 -0.04 -0.01 -0.04 1.46 1.34 3minB1 LYS 346 HD2 -0.01 -0.00 -0.03 -0.04 1.69 1.61 3minB1 LYS 346 HD3 -0.01 0.00 -0.01 -0.04 1.68 1.62 3minB1 LYS 346 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.94 3minB1 LYS 346 HE3 -0.00 -0.00 -0.02 -0.04 2.99 2.92 3minB1 GLU 347 H -0.04 0.60 -0.11 -0.55 8.60 8.50 3minB1 GLU 347 HA -0.05 0.00 0.34 -0.75 4.29 3.83 3minB1 GLU 347 HB2 0.02 0.11 0.13 -0.04 2.09 2.31 3minB1 GLU 347 HB3 0.03 0.09 0.18 -0.04 1.99 2.24 3minB1 GLU 347 HG2 0.11 -0.08 -0.17 -0.04 2.34 2.16 3minB1 GLU 347 HG3 0.04 0.01 -0.01 -0.04 2.34 2.34 3minB1 ARG 348 H -0.36 0.67 -0.18 -0.55 8.46 8.04 3minB1 ARG 348 HA -1.16 -0.08 0.41 -0.75 4.34 2.75 3minB1 ARG 348 HB2 -0.72 0.07 0.13 -0.04 1.90 1.34 3minB1 ARG 348 HB3 -0.28 0.17 0.15 -0.04 1.80 1.80 3minB1 ARG 348 HG2 -0.24 -0.04 -0.14 -0.04 1.67 1.20 3minB1 ARG 348 HG3 -0.53 -0.08 0.03 -0.04 1.67 1.05 3minB1 ARG 348 HD2 0.05 -0.04 -0.04 -0.04 3.22 3.15 3minB1 ARG 348 HD3 -0.06 0.04 -0.02 -0.04 3.22 3.14 3minB1 GLY 349 H -0.16 0.59 -0.11 -0.55 8.43 8.20 3minB1 GLY 349 HA2 -0.08 -0.02 0.45 -0.51 4.01 3.85 3minB1 GLY 349 HA3 -0.07 0.09 0.30 -0.51 4.01 3.82 3minB1 ARG 350 H -0.09 0.48 -0.18 -0.55 8.46 8.11 3minB1 ARG 350 HA -0.03 0.05 0.60 -0.75 4.34 4.21 3minB1 ARG 350 HB2 -0.04 0.06 0.12 -0.04 1.90 2.01 3minB1 ARG 350 HB3 -0.02 -0.04 0.05 -0.04 1.80 1.75 3minB1 ARG 350 HG2 -0.03 -0.04 -0.07 -0.04 1.67 1.49 3minB1 ARG 350 HG3 -0.04 0.20 -0.16 -0.04 1.67 1.62 3minB1 ARG 350 HD2 -0.01 -0.01 -0.03 -0.04 3.22 3.13 3minB1 ARG 350 HD3 -0.02 -0.01 -0.06 -0.04 3.22 3.10 3minB1 LEU 351 H -0.09 0.53 -0.08 -0.55 8.37 8.18 3minB1 LEU 351 HA 0.02 0.02 0.43 -0.75 4.35 4.07 3minB1 LEU 351 HB2 0.02 -0.02 0.11 -0.04 1.64 1.71 3minB1 LEU 351 HB3 -0.07 0.20 0.23 -0.04 1.64 1.96 3minB1 LEU 351 HG 0.10 0.02 -0.25 -0.04 1.64 1.47 3minB1 LEU 351 HD13 0.15 -0.01 -0.12 -0.04 0.93 0.91 3minB1 LEU 351 HD23 0.16 -0.03 -0.04 -0.04 0.89 0.93 3minB1 VAL 352 H -0.06 0.52 -0.04 -0.55 8.24 8.12 3minB1 VAL 352 HA -0.00 -0.00 0.37 -0.75 4.13 3.74 3minB1 VAL 352 HB -0.04 0.08 0.18 -0.04 2.12 2.29 3minB1 VAL 352 HG13 -0.03 -0.00 -0.01 -0.04 0.97 0.89 3minB1 VAL 352 HG23 -0.03 0.04 0.04 -0.04 0.95 0.96 3minB1 ASP 353 H -0.02 0.47 -0.40 -0.55 8.40 7.90 3minB1 ASP 353 HA -0.01 -0.00 0.47 -0.75 4.63 4.34 3minB1 ASP 353 HB2 -0.02 0.08 0.17 -0.04 2.71 2.91 3minB1 ASP 353 HB3 -0.01 0.16 0.20 -0.04 2.70 3.01 3minB1 MET 354 H 0.01 0.48 -0.15 -0.55 8.47 8.26 3minB1 MET 354 HA 0.02 0.01 0.48 -0.75 4.52 4.28 3minB1 MET 354 HB2 0.04 0.13 0.17 -0.04 2.15 2.44 3minB1 MET 354 HB3 0.03 -0.05 0.00 -0.04 2.03 1.97 3minB1 MET 354 HG2 0.01 -0.04 0.03 -0.04 2.63 2.59 3minB1 MET 354 HG3 0.01 0.22 0.09 -0.04 2.56 2.84 3minB1 MET 354 HE3 0.02 -0.00 0.01 -0.04 2.10 2.08 3minB1 MET 355 H 0.02 0.48 -0.16 -0.55 8.47 8.27 3minB1 MET 355 HA 0.01 0.02 0.45 -0.75 4.52 4.24 3minB1 MET 355 HB2 -0.00 0.17 0.22 -0.04 2.15 2.50 3minB1 MET 355 HB3 -0.03 0.02 0.04 -0.04 2.03 2.03 3minB1 MET 355 HG2 -0.04 0.00 -0.01 -0.04 2.63 2.54 3minB1 MET 355 HG3 0.05 0.06 -0.01 -0.04 2.56 2.62 3minB1 MET 355 HE3 -0.06 0.00 -0.06 -0.04 2.10 1.94 3minB1 THR 356 H 0.01 0.48 -0.09 -0.55 8.28 8.13 3minB1 THR 356 HA -0.01 0.02 0.30 -0.75 4.39 3.95 3minB1 THR 356 HB 0.01 -0.05 0.07 -0.04 4.32 4.31 3minB1 THR 356 HG23 -0.04 0.04 0.07 -0.04 1.22 1.25 3minB1 ASP 357 H 0.05 0.50 -0.12 -0.55 8.40 8.27 3minB1 ASP 357 HA 0.07 0.00 0.36 -0.75 4.63 4.31 3minB1 ASP 357 HB2 0.05 0.10 0.07 -0.04 2.71 2.89 3minB1 ASP 357 HB3 0.05 -0.06 0.04 -0.04 2.70 2.68 3minB1 SER 358 H 0.08 0.46 -0.24 -0.55 8.46 8.21 3minB1 SER 358 HA 0.13 0.18 1.07 -0.75 4.49 5.11 3minB1 SER 358 HB2 0.05 0.11 0.10 -0.04 3.95 4.17 3minB1 SER 358 HB3 0.08 -0.10 0.12 -0.04 3.93 4.00 3minB1 HIS 359 H 0.19 0.44 -0.04 -0.55 8.41 8.45 3minB1 HIS 359 HA -0.00 0.04 0.25 -0.75 4.63 4.16 3minB1 HIS 359 HB2 -0.02 -0.00 0.12 -0.04 3.26 3.32 3minB1 HIS 359 HB3 -0.02 0.18 0.16 -0.04 3.20 3.47 3minB1 HIS 359 HD2 -0.06 -0.01 -0.13 -0.04 6.97 6.73 3minB1 HIS 359 HE1 -0.05 -0.05 0.03 -0.04 7.75 7.63 3minB1 THR 360 H -0.42 0.15 -0.30 -0.55 8.28 7.16 3minB1 THR 360 HA -0.35 0.09 0.41 -0.75 4.39 3.79 3minB1 THR 360 HB -0.54 0.01 0.06 -0.04 4.32 3.82 3minB1 THR 360 HG23 -0.62 -0.00 0.01 -0.04 1.22 0.57 3minB1 TRP 361 H 0.03 0.26 -0.04 -0.55 7.97 7.68 3minB1 TRP 361 HA -0.01 0.15 0.66 -0.75 4.62 4.67 3minB1 TRP 361 HB2 -0.03 0.05 0.14 -0.04 3.23 3.35 3minB1 TRP 361 HB3 -0.01 -0.02 0.06 -0.04 3.23 3.22 3minB1 TRP 361 HD1 -0.04 0.01 0.07 -0.04 7.22 7.21 3minB1 TRP 361 HE1 -0.04 0.37 0.02 -0.04 10.20 10.51 3minB1 TRP 361 HE3 0.00 0.04 0.03 -0.04 7.59 7.62 3minB1 TRP 361 HZ2 -0.02 -0.03 0.02 -0.04 7.44 7.36 3minB1 TRP 361 HZ3 0.00 0.00 0.00 -0.04 7.13 7.09 3minB1 TRP 361 HH2 -0.01 -0.01 0.00 -0.04 7.19 7.13 3minB1 LEU 362 H 0.12 0.25 -0.20 -0.55 8.37 8.00 3minB1 LEU 362 HA 0.13 0.05 0.59 -0.75 4.35 4.37 3minB1 LEU 362 HB2 0.04 0.11 0.02 -0.04 1.64 1.77 3minB1 LEU 362 HB3 -0.00 -0.04 -0.05 -0.04 1.64 1.50 3minB1 LEU 362 HG 0.08 0.05 -0.06 -0.04 1.64 1.67 3minB1 LEU 362 HD13 -0.04 -0.03 -0.08 -0.04 0.93 0.73 3minB1 LEU 362 HD23 0.03 -0.02 -0.11 -0.04 0.89 0.75 3minB1 HIS 363 H 0.12 0.31 -0.19 -0.55 8.41 8.11 3minB1 HIS 363 HA -0.02 0.12 0.34 -0.75 4.63 4.31 3minB1 HIS 363 HB2 0.01 0.13 0.21 -0.04 3.26 3.57 3minB1 HIS 363 HB3 -0.02 0.00 0.16 -0.04 3.20 3.30 3minB1 HIS 363 HD2 0.05 -0.00 0.08 -0.04 6.97 7.05 3minB1 HIS 363 HE1 0.11 -0.06 -0.03 -0.04 7.75 7.72 3minB1 GLY 364 H -0.26 0.78 0.46 -0.55 8.43 8.87 3minB1 GLY 364 HA2 -0.04 -0.03 0.35 -0.51 4.01 3.78 3minB1 GLY 364 HA3 -0.02 -0.00 0.37 -0.51 4.01 3.85 3minB1 LYS 365 H 0.03 0.51 -0.09 -0.55 8.42 8.31 3minB1 LYS 365 HA -0.05 0.07 0.58 -0.75 4.32 4.16 3minB1 LYS 365 HB2 0.15 -0.03 0.11 -0.04 1.87 2.06 3minB1 LYS 365 HB3 -0.25 -0.08 -0.01 -0.04 1.79 1.40 3minB1 LYS 365 HG2 0.09 0.17 -0.23 -0.04 1.46 1.45 3minB1 LYS 365 HG3 0.14 -0.03 0.04 -0.04 1.46 1.57 3minB1 LYS 365 HD2 0.17 -0.09 0.02 -0.04 1.69 1.75 3minB1 LYS 365 HD3 0.04 -0.04 0.02 -0.04 1.68 1.66 3minB1 LYS 365 HE2 0.12 0.09 -0.13 -0.04 2.99 3.03 3minB1 LYS 365 HE3 0.21 0.34 0.07 -0.04 2.99 3.57 3minB1 ARG 366 H -0.21 0.15 0.27 -0.55 8.46 8.12 3minB1 ARG 366 HA -0.06 0.23 0.90 -0.75 4.34 4.67 3minB1 ARG 366 HB2 -0.13 -0.06 0.27 -0.04 1.90 1.95 3minB1 ARG 366 HB3 -0.11 0.04 0.09 -0.04 1.80 1.78 3minB1 ARG 366 HG2 -0.04 -0.02 0.03 -0.04 1.67 1.60 3minB1 ARG 366 HG3 -0.04 0.15 -0.07 -0.04 1.67 1.66 3minB1 ARG 366 HD2 -0.03 -0.03 0.02 -0.04 3.22 3.14 3minB1 ARG 366 HD3 -0.04 0.01 0.06 -0.04 3.22 3.20 3minB1 PHE 367 H 0.14 0.61 0.44 -0.55 8.34 8.97 3minB1 PHE 367 HA 0.09 0.33 1.18 -0.75 4.62 5.47 3minB1 PHE 367 HB2 0.03 -0.05 -0.03 -0.04 3.15 3.06 3minB1 PHE 367 HB3 0.07 0.01 -0.14 -0.04 3.06 2.96 3minB1 PHE 367 HD2 0.06 0.03 -0.25 -0.04 7.28 7.08 3minB1 PHE 367 HE2 -0.04 0.03 -0.14 -0.04 7.38 7.19 3minB1 PHE 367 HZ -0.05 0.03 -0.12 -0.04 7.32 7.13 3minB1 ALA 368 H 0.25 0.59 0.45 -0.55 8.40 9.16 3minB1 ALA 368 HA 0.27 0.18 0.98 -0.75 4.34 5.01 3minB1 ALA 368 HB3 0.34 -0.00 0.11 -0.04 1.41 1.81 3minB1 LEU 369 H 0.34 0.66 0.37 -0.55 8.37 9.20 3minB1 LEU 369 HA 0.23 0.19 0.82 -0.75 4.35 4.83 3minB1 LEU 369 HB2 0.06 0.04 0.20 -0.04 1.64 1.90 3minB1 LEU 369 HB3 0.11 0.05 -0.17 -0.04 1.64 1.58 3minB1 LEU 369 HG -0.01 -0.02 -0.15 -0.04 1.64 1.42 3minB1 LEU 369 HD13 0.14 0.06 -0.20 -0.04 0.93 0.88 3minB1 LEU 369 HD23 0.14 -0.04 -0.16 -0.04 0.89 0.79 3minB1 TRP 370 H 0.00 0.49 0.41 -0.55 7.97 8.33 3minB1 TRP 370 HA 0.20 0.42 0.88 -0.75 4.62 5.37 3minB1 TRP 370 HB2 0.15 -0.12 0.20 -0.04 3.23 3.42 3minB1 TRP 370 HB3 0.15 0.06 -0.09 -0.04 3.23 3.30 3minB1 TRP 370 HD1 0.13 -0.02 -0.07 -0.04 7.22 7.22 3minB1 TRP 370 HE1 0.13 -0.07 0.01 -0.04 10.20 10.23 3minB1 TRP 370 HE3 0.14 0.01 -0.31 -0.04 7.59 7.38 3minB1 TRP 370 HZ2 0.11 -0.10 -0.02 -0.04 7.44 7.39 3minB1 TRP 370 HZ3 0.11 0.11 -0.19 -0.04 7.13 7.11 3minB1 TRP 370 HH2 0.09 0.01 -0.09 -0.04 7.19 7.16 3minB1 GLY 371 H 0.44 0.33 0.37 -0.55 8.43 9.02 3minB1 GLY 371 HA2 0.31 0.00 0.34 -0.51 4.01 4.15 3minB1 GLY 371 HA3 0.44 0.15 0.81 -0.51 4.01 4.90 3minB1 ASP 372 H 0.22 0.11 0.17 -0.55 8.40 8.35 3minB1 ASP 372 HA 0.01 0.15 0.64 -0.75 4.63 4.68 3minB1 ASP 372 HB2 0.14 -0.02 0.12 -0.04 2.71 2.92 3minB1 ASP 372 HB3 0.03 -0.02 0.07 -0.04 2.70 2.74 3minB1 PRO 373 HA -0.67 0.14 0.20 -0.51 4.44 3.60 3minB1 PRO 373 HB2 -0.58 0.04 0.01 -0.04 2.28 1.72 3minB1 PRO 373 HB3 -1.55 0.03 0.12 -0.04 2.02 0.58 3minB1 PRO 373 HG2 -0.03 -0.05 0.04 -0.04 2.03 1.95 3minB1 PRO 373 HG3 -0.24 0.17 0.05 -0.04 2.03 1.97 3minB1 PRO 373 HD2 -0.14 0.04 0.22 -0.04 3.68 3.76 3minB1 PRO 373 HD3 -0.34 0.17 0.07 -0.04 3.65 3.51 3minB1 ASP 374 H 0.15 0.08 -0.15 -0.55 8.40 7.93 3minB1 ASP 374 HA 0.35 0.12 0.38 -0.75 4.63 4.73 3minB1 ASP 374 HB2 0.17 -0.01 0.07 -0.04 2.71 2.90 3minB1 ASP 374 HB3 0.16 0.13 0.02 -0.04 2.70 2.97 3minB1 PHE 375 H 0.32 0.02 -0.16 -0.55 8.34 7.96 3minB1 PHE 375 HA 0.11 0.08 0.35 -0.75 4.62 4.40 3minB1 PHE 375 HB2 0.11 -0.02 0.05 -0.04 3.15 3.25 3minB1 PHE 375 HB3 0.10 -0.02 0.10 -0.04 3.06 3.21 3minB1 PHE 375 HD2 0.08 -0.07 -0.08 -0.04 7.28 7.17 3minB1 PHE 375 HE2 -0.01 0.20 -0.05 -0.04 7.38 7.49 3minB1 PHE 375 HZ -0.03 0.12 -0.23 -0.04 7.32 7.14 3minB1 VAL 376 H 0.25 0.52 -0.31 -0.55 8.24 8.15 3minB1 VAL 376 HA -0.17 0.09 0.20 -0.75 4.13 3.50 3minB1 VAL 376 HB 0.38 0.01 -0.10 -0.04 2.12 2.37 3minB1 VAL 376 HG13 0.37 0.02 -0.28 -0.04 0.97 1.03 3minB1 VAL 376 HG23 0.29 0.02 -0.36 -0.04 0.95 0.87 3minB1 MET 377 H 0.40 0.47 -0.13 -0.55 8.47 8.66 3minB1 MET 377 HA 0.14 0.07 0.26 -0.75 4.52 4.23 3minB1 MET 377 HB2 0.22 0.02 0.06 -0.04 2.15 2.41 3minB1 MET 377 HB3 0.38 0.03 0.11 -0.04 2.03 2.50 3minB1 MET 377 HG2 0.40 0.14 0.20 -0.04 2.63 3.32 3minB1 MET 377 HG3 0.57 0.01 -0.09 -0.04 2.56 3.01 3minB1 MET 377 HE3 0.13 0.02 -0.05 -0.04 2.10 2.15 3minB1 GLY 378 H 0.22 0.45 -0.24 -0.55 8.43 8.31 3minB1 GLY 378 HA2 0.05 0.05 0.43 -0.51 4.01 4.03 3minB1 GLY 378 HA3 0.15 0.03 0.27 -0.51 4.01 3.95 3minB1 LEU 379 H -0.19 0.49 -0.19 -0.55 8.37 7.93 3minB1 LEU 379 HA -0.13 -0.02 0.37 -0.75 4.35 3.82 3minB1 LEU 379 HB2 -0.59 -0.02 0.04 -0.04 1.64 1.02 3minB1 LEU 379 HB3 -0.33 0.14 0.10 -0.04 1.64 1.50 3minB1 LEU 379 HG -0.19 0.03 -0.20 -0.04 1.64 1.24 3minB1 LEU 379 HD13 -0.16 -0.02 -0.03 -0.04 0.93 0.68 3minB1 LEU 379 HD23 -0.31 -0.01 -0.08 -0.04 0.89 0.44 3minB1 VAL 380 H -0.07 0.53 -0.18 -0.55 8.24 7.97 3minB1 VAL 380 HA -0.06 0.07 0.42 -0.75 4.13 3.79 3minB1 VAL 380 HB -0.01 0.05 0.13 -0.04 2.12 2.25 3minB1 VAL 380 HG13 -0.04 0.01 -0.14 -0.04 0.97 0.75 3minB1 VAL 380 HG23 0.03 0.02 -0.08 -0.04 0.95 0.87 3minB1 LYS 381 H -0.20 0.59 -0.09 -0.55 8.42 8.16 3minB1 LYS 381 HA -0.26 0.05 0.28 -0.75 4.32 3.64 3minB1 LYS 381 HB2 -0.98 0.07 0.16 -0.04 1.87 1.07 3minB1 LYS 381 HB3 -0.82 0.09 0.19 -0.04 1.79 1.21 3minB1 LYS 381 HG2 -2.34 -0.05 0.03 -0.04 1.46 -0.95 3minB1 LYS 381 HG3 -0.70 -0.10 -0.11 -0.04 1.46 0.51 3minB1 LYS 381 HD2 -0.30 0.05 0.06 -0.04 1.69 1.45 3minB1 LYS 381 HD3 -0.36 0.02 0.03 -0.04 1.68 1.33 3minB1 LYS 381 HE2 -0.02 0.09 0.01 -0.04 2.99 3.03 3minB1 LYS 381 HE3 -0.34 -0.07 -0.00 -0.04 2.99 2.54 3minB1 PHE 382 H -0.12 0.62 -0.18 -0.55 8.34 8.11 3minB1 PHE 382 HA -0.23 -0.12 0.31 -0.75 4.62 3.83 3minB1 PHE 382 HB2 -0.21 -0.01 0.04 -0.04 3.15 2.93 3minB1 PHE 382 HB3 -0.21 0.13 0.06 -0.04 3.06 3.01 3minB1 PHE 382 HD2 -0.15 -0.06 0.01 -0.04 7.28 7.03 3minB1 PHE 382 HE2 -0.08 -0.02 -0.03 -0.04 7.38 7.21 3minB1 PHE 382 HZ -0.06 0.09 -0.04 -0.04 7.32 7.27 3minB1 LEU 383 H -0.14 0.62 -0.19 -0.55 8.37 8.11 3minB1 LEU 383 HA -0.35 -0.02 0.29 -0.75 4.35 3.52 3minB1 LEU 383 HB2 -0.13 0.14 0.10 -0.04 1.64 1.70 3minB1 LEU 383 HB3 -0.13 -0.02 -0.16 -0.04 1.64 1.29 3minB1 LEU 383 HG -0.24 0.18 0.04 -0.04 1.64 1.58 3minB1 LEU 383 HD13 -0.19 -0.03 -0.17 -0.04 0.93 0.50 3minB1 LEU 383 HD23 -0.64 -0.02 -0.10 -0.04 0.89 0.09 3minB1 LEU 384 H -0.15 0.51 -0.24 -0.55 8.37 7.93 3minB1 LEU 384 HA -0.13 0.16 0.44 -0.75 4.35 4.06 3minB1 LEU 384 HB2 -0.11 0.11 0.15 -0.04 1.64 1.74 3minB1 LEU 384 HB3 -0.03 -0.08 0.03 -0.04 1.64 1.52 3minB1 LEU 384 HG -0.06 0.17 -0.04 -0.04 1.64 1.66 3minB1 LEU 384 HD13 -0.04 -0.03 -0.19 -0.04 0.93 0.63 3minB1 LEU 384 HD23 0.04 0.01 -0.18 -0.04 0.89 0.72 3minB1 GLU 385 H -0.21 0.46 -0.04 -0.55 8.60 8.27 3minB1 GLU 385 HA -0.14 0.01 0.35 -0.75 4.29 3.76 3minB1 GLU 385 HB2 -0.21 0.12 0.19 -0.04 2.09 2.15 3minB1 GLU 385 HB3 -0.10 -0.09 0.09 -0.04 1.99 1.85 3minB1 GLU 385 HG2 -0.09 -0.01 0.06 -0.04 2.34 2.26 3minB1 GLU 385 HG3 -0.16 0.34 0.08 -0.04 2.34 2.57 3minB1 LEU 386 H -0.40 0.42 -0.31 -0.55 8.37 7.53 3minB1 LEU 386 HA -0.26 0.04 0.60 -0.75 4.35 3.98 3minB1 LEU 386 HB2 -0.38 0.11 0.06 -0.04 1.64 1.39 3minB1 LEU 386 HB3 -0.26 -0.03 0.06 -0.04 1.64 1.37 3minB1 LEU 386 HG -1.23 0.12 -0.04 -0.04 1.64 0.45 3minB1 LEU 386 HD13 -0.55 -0.03 -0.09 -0.04 0.93 0.22 3minB1 LEU 386 HD23 -0.43 -0.02 -0.06 -0.04 0.89 0.34 3minB1 GLY 387 H -0.43 0.48 -0.35 -0.55 8.43 7.58 3minB1 GLY 387 HA2 -1.51 0.00 0.34 -0.51 4.01 2.33 3minB1 GLY 387 HA3 -0.51 0.03 0.60 -0.51 4.01 3.62 3minB1 CYS 388 H -0.31 0.53 0.06 -0.55 8.50 8.23 3minB1 CYS 388 HA -0.05 0.06 0.82 -0.75 4.58 4.66 3minB1 CYS 388 HB2 -0.03 -0.09 -0.06 -0.04 2.97 2.75 3minB1 CYS 388 HB3 0.37 0.12 0.06 -0.04 2.97 3.48 3minB1 GLU 389 H 0.13 0.74 0.14 -0.55 8.60 9.06 3minB1 GLU 389 HA 0.10 0.35 0.96 -0.75 4.29 4.94 3minB1 GLU 389 HB2 0.04 -0.01 0.07 -0.04 2.09 2.15 3minB1 GLU 389 HB3 0.04 -0.04 -0.04 -0.04 1.99 1.92 3minB1 GLU 389 HG2 0.15 0.11 -0.11 -0.04 2.34 2.45 3minB1 GLU 389 HG3 0.11 -0.04 -0.21 -0.04 2.34 2.16 3minB1 PRO 390 HA 0.16 0.09 0.60 -0.51 4.44 4.78 3minB1 PRO 390 HB2 0.06 -0.05 0.06 -0.04 2.28 2.30 3minB1 PRO 390 HB3 0.03 -0.02 -0.00 -0.04 2.02 1.98 3minB1 PRO 390 HG2 0.02 0.03 0.02 -0.04 2.03 2.06 3minB1 PRO 390 HG3 -0.01 0.01 -0.00 -0.04 2.03 1.98 3minB1 PRO 390 HD2 0.05 0.31 0.12 -0.04 3.68 4.12 3minB1 PRO 390 HD3 0.02 0.09 -0.22 -0.04 3.65 3.50 3minB1 VAL 391 H 0.04 0.34 0.16 -0.55 8.24 8.23 3minB1 VAL 391 HA 0.00 0.01 0.10 -0.75 4.13 3.49 3minB1 VAL 391 HB -0.22 0.02 0.07 -0.04 2.12 1.94 3minB1 VAL 391 HG13 -0.32 0.06 -0.08 -0.04 0.97 0.59 3minB1 VAL 391 HG23 -0.04 0.01 -0.10 -0.04 0.95 0.79 3minB1 HIS 392 H 0.11 0.42 0.10 -0.55 8.41 8.49 3minB1 HIS 392 HA 0.30 0.22 1.05 -0.75 4.63 5.44 3minB1 HIS 392 HB2 0.17 -0.16 0.26 -0.04 3.26 3.48 3minB1 HIS 392 HB3 0.14 -0.08 0.03 -0.04 3.20 3.24 3minB1 HIS 392 HD2 0.07 -0.12 -0.12 -0.04 6.97 6.76 3minB1 HIS 392 HE1 0.05 -0.03 -0.01 -0.04 7.75 7.71 3minB1 ILE 393 H 0.38 0.74 0.24 -0.55 8.25 9.07 3minB1 ILE 393 HA 0.28 0.12 0.87 -0.75 4.18 4.70 3minB1 ILE 393 HB 0.17 0.02 0.11 -0.04 1.89 2.14 3minB1 ILE 393 HG12 0.13 -0.07 -0.16 -0.04 1.49 1.35 3minB1 ILE 393 HG13 0.15 0.12 -0.46 -0.04 1.21 0.98 3minB1 ILE 393 HG23 0.24 -0.05 -0.18 -0.04 0.93 0.89 3minB1 ILE 393 HD13 0.03 -0.02 -0.15 -0.04 0.88 0.70 3minB1 LEU 394 H 0.36 0.75 0.34 -0.55 8.37 9.27 3minB1 LEU 394 HA 0.34 0.20 1.04 -0.75 4.35 5.18 3minB1 LEU 394 HB2 0.17 0.06 -0.16 -0.04 1.64 1.67 3minB1 LEU 394 HB3 0.27 0.01 0.10 -0.04 1.64 1.97 3minB1 LEU 394 HG 0.09 -0.00 -0.14 -0.04 1.64 1.55 3minB1 LEU 394 HD13 -0.13 0.00 -0.20 -0.04 0.93 0.56 3minB1 LEU 394 HD23 -0.01 -0.04 -0.23 -0.04 0.89 0.57 3minB1 CYS 395 H 0.22 0.77 0.23 -0.55 8.50 9.17 3minB1 CYS 395 HA 0.13 0.13 0.83 -0.75 4.58 4.92 3minB1 CYS 395 HB2 0.00 0.11 -0.18 -0.04 2.97 2.85 3minB1 CYS 395 HB3 -0.17 0.03 0.14 -0.04 2.97 2.93 3minB1 HIS 396 H 0.19 0.21 0.15 -0.55 8.41 8.42 3minB1 HIS 396 HA 0.03 0.13 0.37 -0.75 4.63 4.41 3minB1 HIS 396 HB2 0.02 -0.00 0.21 -0.04 3.26 3.45 3minB1 HIS 396 HB3 0.03 -0.01 -0.02 -0.04 3.20 3.15 3minB1 HIS 396 HD2 0.01 -0.04 -0.03 -0.04 6.97 6.87 3minB1 HIS 396 HE1 -0.03 -0.03 -0.13 -0.04 7.75 7.52 3minB1 ASN 397 H 0.05 0.09 -0.14 -0.55 8.53 7.98 3minB1 ASN 397 HA 0.02 0.26 0.73 -0.75 4.76 5.02 3minB1 ASN 397 HB2 -0.09 -0.07 0.18 -0.04 2.88 2.87 3minB1 ASN 397 HB3 -0.05 0.02 0.03 -0.04 2.79 2.76 3minB1 ASN 397 HD21 -0.16 -0.03 0.09 -0.04 7.03 6.89 3minB1 ASN 397 HD22 -0.27 -0.13 0.09 -0.04 7.74 7.38 3minB1 GLY 398 H -0.10 0.48 -0.28 -0.55 8.43 7.97 3minB1 GLY 398 HA2 -0.44 0.00 0.66 -0.51 4.01 3.72 3minB1 GLY 398 HA3 -0.50 0.07 0.35 -0.51 4.01 3.42 3minB1 ASN 399 H -0.01 0.07 0.25 -0.55 8.53 8.29 3minB1 ASN 399 HA 0.08 0.33 0.98 -0.75 4.76 5.40 3minB1 ASN 399 HB2 0.12 0.03 0.17 -0.04 2.88 3.15 3minB1 ASN 399 HB3 0.09 0.10 0.01 -0.04 2.79 2.95 3minB1 ASN 399 HD21 0.51 0.04 0.05 -0.04 7.03 7.59 3minB1 ASN 399 HD22 0.23 0.08 0.07 -0.04 7.74 8.08 3minB1 LYS 400 H 0.10 0.24 0.18 -0.55 8.42 8.39 3minB1 LYS 400 HA 0.09 0.11 0.33 -0.75 4.32 4.10 3minB1 LYS 400 HB2 0.09 -0.03 0.19 -0.04 1.87 2.08 3minB1 LYS 400 HB3 0.07 0.09 0.05 -0.04 1.79 1.96 3minB1 LYS 400 HG2 0.06 0.08 0.07 -0.04 1.46 1.62 3minB1 LYS 400 HG3 0.07 -0.04 0.11 -0.04 1.46 1.56 3minB1 LYS 400 HD2 0.05 0.07 0.05 -0.04 1.69 1.82 3minB1 LYS 400 HD3 0.06 -0.03 0.07 -0.04 1.68 1.75 3minB1 LYS 400 HE2 0.04 0.04 0.03 -0.04 2.99 3.06 3minB1 LYS 400 HE3 0.05 -0.04 0.03 -0.04 2.99 2.99 3minB1 ARG 401 H 0.17 0.08 -0.11 -0.55 8.46 8.05 3minB1 ARG 401 HA 0.12 0.16 0.34 -0.75 4.34 4.20 3minB1 ARG 401 HB2 0.57 -0.01 -0.02 -0.04 1.90 2.41 3minB1 ARG 401 HB3 0.31 0.09 0.08 -0.04 1.80 2.24 3minB1 ARG 401 HG2 0.15 0.04 0.03 -0.04 1.67 1.85 3minB1 ARG 401 HG3 0.22 -0.08 0.07 -0.04 1.67 1.84 3minB1 ARG 401 HD2 0.14 0.07 0.01 -0.04 3.22 3.40 3minB1 ARG 401 HD3 0.14 0.02 0.02 -0.04 3.22 3.36 3minB1 TRP 402 H 0.05 0.10 -0.18 -0.55 7.97 7.40 3minB1 TRP 402 HA -1.51 0.08 0.52 -0.75 4.62 2.97 3minB1 TRP 402 HB2 -1.10 -0.04 0.16 -0.04 3.23 2.21 3minB1 TRP 402 HB3 -0.39 0.14 0.25 -0.04 3.23 3.18 3minB1 TRP 402 HD1 -2.48 -0.01 0.00 -0.04 7.22 4.69 3minB1 TRP 402 HE1 -0.30 0.16 -0.05 -0.04 10.20 9.96 3minB1 TRP 402 HE3 -0.14 0.04 -0.13 -0.04 7.59 7.32 3minB1 TRP 402 HZ2 -0.03 0.01 -0.06 -0.04 7.44 7.33 3minB1 TRP 402 HZ3 -0.01 0.09 -0.17 -0.04 7.13 7.00 3minB1 TRP 402 HH2 0.03 0.08 -0.22 -0.04 7.19 7.04 3minB1 LYS 403 H 0.14 0.47 -0.07 -0.55 8.42 8.41 3minB1 LYS 403 HA -0.42 0.01 0.30 -0.75 4.32 3.45 3minB1 LYS 403 HB2 0.18 -0.05 -0.05 -0.04 1.87 1.91 3minB1 LYS 403 HB3 0.02 0.17 0.09 -0.04 1.79 2.04 3minB1 LYS 403 HG2 -0.08 0.03 -0.21 -0.04 1.46 1.16 3minB1 LYS 403 HG3 -0.04 -0.04 -0.07 -0.04 1.46 1.27 3minB1 LYS 403 HD2 0.06 -0.09 -0.09 -0.04 1.69 1.53 3minB1 LYS 403 HD3 0.01 0.00 -0.04 -0.04 1.68 1.61 3minB1 LYS 403 HE2 -0.07 0.28 -0.01 -0.04 2.99 3.15 3minB1 LYS 403 HE3 -0.03 0.00 0.02 -0.04 2.99 2.94 3minB1 LYS 404 H -0.08 0.37 -0.29 -0.55 8.42 7.86 3minB1 LYS 404 HA -0.08 0.06 0.44 -0.75 4.32 3.99 3minB1 LYS 404 HB2 0.00 0.09 0.16 -0.04 1.87 2.07 3minB1 LYS 404 HB3 0.01 0.09 0.13 -0.04 1.79 1.98 3minB1 LYS 404 HG2 -0.00 0.00 -0.02 -0.04 1.46 1.40 3minB1 LYS 404 HG3 -0.01 0.01 0.04 -0.04 1.46 1.46 3minB1 LYS 404 HD2 0.03 -0.03 -0.01 -0.04 1.69 1.64 3minB1 LYS 404 HD3 0.04 -0.01 -0.00 -0.04 1.68 1.67 3minB1 LYS 404 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.95 3minB1 LYS 404 HE3 0.01 0.02 -0.02 -0.04 2.99 2.97 3minB1 ALA 405 H -0.17 0.45 -0.08 -0.55 8.40 8.05 3minB1 ALA 405 HA -0.03 0.03 0.36 -0.75 4.34 3.95 3minB1 ALA 405 HB3 -0.04 0.01 0.15 -0.04 1.41 1.48 3minB1 VAL 406 H -0.60 0.50 -0.19 -0.55 8.24 7.41 3minB1 VAL 406 HA -0.24 0.02 0.51 -0.75 4.13 3.67 3minB1 VAL 406 HB -0.76 0.09 0.08 -0.04 2.12 1.49 3minB1 VAL 406 HG13 -0.28 0.00 -0.13 -0.04 0.97 0.53 3minB1 VAL 406 HG23 -1.32 0.00 -0.04 -0.04 0.95 -0.45 3minB1 ASP 407 H -0.23 0.59 -0.00 -0.55 8.40 8.20 3minB1 ASP 407 HA -0.11 0.06 0.38 -0.75 4.63 4.21 3minB1 ASP 407 HB2 -0.09 0.07 0.17 -0.04 2.71 2.81 3minB1 ASP 407 HB3 -0.07 -0.00 0.05 -0.04 2.70 2.63 3minB1 ALA 408 H -0.08 0.46 -0.32 -0.55 8.40 7.91 3minB1 ALA 408 HA -0.02 0.03 0.42 -0.75 4.34 4.02 3minB1 ALA 408 HB3 -0.01 0.06 0.07 -0.04 1.41 1.49 3minB1 ILE 409 H -0.03 0.38 -0.10 -0.55 8.25 7.94 3minB1 ILE 409 HA 0.05 -0.00 0.39 -0.75 4.18 3.87 3minB1 ILE 409 HB -0.01 0.14 0.20 -0.04 1.89 2.18 3minB1 ILE 409 HG12 0.24 -0.06 0.04 -0.04 1.49 1.68 3minB1 ILE 409 HG13 0.08 0.16 0.13 -0.04 1.21 1.54 3minB1 ILE 409 HG23 0.02 -0.02 -0.10 -0.04 0.93 0.80 3minB1 ILE 409 HD13 0.28 -0.05 -0.03 -0.04 0.88 1.04 3minB1 LEU 410 H -0.04 0.46 -0.23 -0.55 8.37 8.01 3minB1 LEU 410 HA -0.01 0.00 0.38 -0.75 4.35 3.96 3minB1 LEU 410 HB2 -0.05 0.11 0.14 -0.04 1.64 1.80 3minB1 LEU 410 HB3 -0.03 0.07 0.01 -0.04 1.64 1.66 3minB1 LEU 410 HG -0.06 0.07 -0.03 -0.04 1.64 1.57 3minB1 LEU 410 HD13 -0.06 -0.01 -0.18 -0.04 0.93 0.63 3minB1 LEU 410 HD23 -0.02 -0.00 -0.05 -0.04 0.89 0.78 3minB1 ALA 411 H -0.03 0.55 -0.08 -0.55 8.40 8.30 3minB1 ALA 411 HA -0.02 0.03 0.42 -0.75 4.34 4.01 3minB1 ALA 411 HB3 -0.02 0.01 0.11 -0.04 1.41 1.47 3minB1 ALA 412 H 0.00 0.37 -0.40 -0.55 8.40 7.82 3minB1 ALA 412 HA 0.01 0.03 0.53 -0.75 4.34 4.15 3minB1 ALA 412 HB3 0.02 0.01 0.12 -0.04 1.41 1.53 3minB1 SER 413 H -0.00 0.51 -0.53 -0.55 8.46 7.89 3minB1 SER 413 HA 0.02 0.16 0.84 -0.75 4.49 4.76 3minB1 SER 413 HB2 0.03 0.07 -0.18 -0.04 3.95 3.84 3minB1 SER 413 HB3 0.04 0.05 0.02 -0.04 3.93 3.99 3minB1 PRO 414 HA -0.12 0.09 0.52 -0.51 4.44 4.42 3minB1 PRO 414 HB2 -0.51 0.05 0.06 -0.04 2.28 1.84 3minB1 PRO 414 HB3 -0.22 0.03 0.12 -0.04 2.02 1.91 3minB1 PRO 414 HG2 -0.07 0.04 0.09 -0.04 2.03 2.05 3minB1 PRO 414 HG3 -0.07 0.04 0.07 -0.04 2.03 2.04 3minB1 PRO 414 HD2 0.05 0.11 0.24 -0.04 3.68 4.03 3minB1 PRO 414 HD3 0.00 0.19 0.19 -0.04 3.65 3.99 3minB1 TYR 415 H 0.04 0.10 -0.28 -0.55 8.29 7.61 3minB1 TYR 415 HA -0.05 0.10 0.34 -0.75 4.56 4.21 3minB1 TYR 415 HB2 -0.06 -0.05 0.06 -0.04 3.06 2.97 3minB1 TYR 415 HB3 -0.06 0.32 0.05 -0.04 2.98 3.25 3minB1 TYR 415 HD2 -0.09 -0.01 -0.10 -0.04 7.15 6.91 3minB1 TYR 415 HE2 -0.24 0.00 0.02 -0.04 6.85 6.59 3minB1 GLY 416 H 0.01 0.47 -0.37 -0.55 8.43 7.99 3minB1 GLY 416 HA2 0.02 0.06 0.62 -0.51 4.01 4.19 3minB1 GLY 416 HA3 -0.00 0.18 0.36 -0.51 4.01 4.03 3minB1 LYS 417 H -0.04 0.33 -0.25 -0.55 8.42 7.90 3minB1 LYS 417 HA -0.03 0.04 0.19 -0.75 4.32 3.77 3minB1 LYS 417 HB2 -0.06 0.06 0.06 -0.04 1.87 1.88 3minB1 LYS 417 HB3 -0.04 -0.06 0.05 -0.04 1.79 1.70 3minB1 LYS 417 HG2 -0.04 -0.04 0.06 -0.04 1.46 1.40 3minB1 LYS 417 HG3 -0.07 0.17 0.17 -0.04 1.46 1.69 3minB1 LYS 417 HD2 -0.08 0.02 0.07 -0.04 1.69 1.66 3minB1 LYS 417 HD3 -0.05 -0.06 0.04 -0.04 1.68 1.57 3minB1 LYS 417 HE2 -0.09 -0.04 0.10 -0.04 2.99 2.92 3minB1 LYS 417 HE3 -0.06 -0.06 0.03 -0.04 2.99 2.86 3minB1 ASN 418 H -0.01 0.13 -0.44 -0.55 8.53 7.66 3minB1 ASN 418 HA -0.01 0.17 0.86 -0.75 4.76 5.03 3minB1 ASN 418 HB2 -0.01 -0.03 -0.03 -0.04 2.88 2.77 3minB1 ASN 418 HB3 -0.01 0.00 -0.01 -0.04 2.79 2.72 3minB1 ASN 418 HD21 -0.01 -0.04 -0.04 -0.04 7.03 6.90 3minB1 ASN 418 HD22 -0.02 -0.02 -0.23 -0.04 7.74 7.42 3minB1 ALA 419 H -0.00 0.49 -0.15 -0.55 8.40 8.19 3minB1 ALA 419 HA 0.04 0.22 0.67 -0.75 4.34 4.51 3minB1 ALA 419 HB3 0.02 -0.01 -0.06 -0.04 1.41 1.31 3minB1 THR 420 H 0.11 0.54 0.27 -0.55 8.28 8.65 3minB1 THR 420 HA -0.10 0.12 0.89 -0.75 4.39 4.54 3minB1 THR 420 HB -0.06 -0.04 0.07 -0.04 4.32 4.25 3minB1 THR 420 HG23 -0.46 0.00 -0.03 -0.04 1.22 0.69 3minB1 VAL 421 H -0.18 0.16 0.14 -0.55 8.24 7.81 3minB1 VAL 421 HA 0.08 0.25 0.86 -0.75 4.13 4.57 3minB1 VAL 421 HB -0.12 -0.01 0.12 -0.04 2.12 2.07 3minB1 VAL 421 HG13 0.01 -0.04 -0.15 -0.04 0.97 0.75 3minB1 VAL 421 HG23 -0.13 0.01 -0.14 -0.04 0.95 0.64 3minB1 TYR 422 H 0.34 0.64 0.36 -0.55 8.29 9.08 3minB1 TYR 422 HA 0.09 0.20 0.95 -0.75 4.56 5.04 3minB1 TYR 422 HB2 0.11 -0.12 0.15 -0.04 3.06 3.16 3minB1 TYR 422 HB3 0.07 -0.01 -0.00 -0.04 2.98 3.00 3minB1 TYR 422 HD2 0.15 0.09 -0.09 -0.04 7.15 7.26 3minB1 TYR 422 HE2 0.02 0.06 -0.02 -0.04 6.85 6.87 3minB1 ILE 423 H 0.15 0.26 0.14 -0.55 8.25 8.25 3minB1 ILE 423 HA 0.15 0.31 0.95 -0.75 4.18 4.84 3minB1 ILE 423 HB 0.11 0.20 -0.02 -0.04 1.89 2.14 3minB1 ILE 423 HG12 0.11 0.02 0.01 -0.04 1.49 1.58 3minB1 ILE 423 HG13 0.09 0.08 -0.09 -0.04 1.21 1.25 3minB1 ILE 423 HG23 0.31 -0.03 -0.24 -0.04 0.93 0.93 3minB1 ILE 423 HD13 0.10 -0.01 -0.20 -0.04 0.88 0.73 3minB1 GLY 424 H 0.09 0.36 0.27 -0.55 8.43 8.60 3minB1 GLY 424 HA2 0.13 0.12 0.50 -0.51 4.01 4.24 3minB1 GLY 424 HA3 0.05 0.04 0.33 -0.51 4.01 3.92 3minB1 LYS 425 H -0.04 -0.02 -0.80 -0.55 8.42 7.00 3minB1 LYS 425 HA -0.15 0.23 0.75 -0.75 4.32 4.39 3minB1 LYS 425 HB2 -0.04 -0.08 -0.15 -0.04 1.87 1.55 3minB1 LYS 425 HB3 -0.31 -0.04 0.05 -0.04 1.79 1.44 3minB1 LYS 425 HG2 0.00 0.22 -0.12 -0.04 1.46 1.52 3minB1 LYS 425 HG3 0.13 0.00 -0.04 -0.04 1.46 1.51 3minB1 LYS 425 HD2 -1.32 -0.03 0.02 -0.04 1.69 0.32 3minB1 LYS 425 HD3 -0.46 0.05 -0.06 -0.04 1.68 1.17 3minB1 LYS 425 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.92 3minB1 LYS 425 HE3 0.15 -0.03 0.02 -0.04 2.99 3.09 3minB1 ASP 426 H 0.10 0.18 0.15 -0.55 8.40 8.29 3minB1 ASP 426 HA -0.17 0.16 1.03 -0.75 4.63 4.89 3minB1 ASP 426 HB2 -0.03 0.15 0.07 -0.04 2.71 2.87 3minB1 ASP 426 HB3 -0.26 0.02 -0.24 -0.04 2.70 2.18 3minB1 LEU 427 H -0.12 0.68 0.32 -0.55 8.37 8.71 3minB1 LEU 427 HA -0.30 0.03 0.10 -0.75 4.35 3.43 3minB1 LEU 427 HB2 -0.12 0.13 0.18 -0.04 1.64 1.78 3minB1 LEU 427 HB3 -0.26 0.00 0.02 -0.04 1.64 1.36 3minB1 LEU 427 HG -0.28 0.02 -0.04 -0.04 1.64 1.30 3minB1 LEU 427 HD13 -0.23 -0.01 -0.12 -0.04 0.93 0.53 3minB1 LEU 427 HD23 -1.30 -0.01 -0.11 -0.04 0.89 -0.58 3minB1 TRP 428 H 0.07 0.34 -0.04 -0.55 7.97 7.80 3minB1 TRP 428 HA -0.10 0.12 0.49 -0.75 4.62 4.37 3minB1 TRP 428 HB2 -0.15 -0.02 -0.02 -0.04 3.23 2.99 3minB1 TRP 428 HB3 -0.28 0.01 0.00 -0.04 3.23 2.92 3minB1 TRP 428 HD1 -0.19 0.02 -0.12 -0.04 7.22 6.88 3minB1 TRP 428 HE1 0.25 0.04 -0.04 -0.04 10.20 10.41 3minB1 TRP 428 HE3 -0.04 -0.07 -0.10 -0.04 7.59 7.34 3minB1 TRP 428 HZ2 -0.00 0.03 -0.03 -0.04 7.44 7.40 3minB1 TRP 428 HZ3 0.02 -0.01 -0.07 -0.04 7.13 7.03 3minB1 TRP 428 HH2 0.02 0.03 -0.05 -0.04 7.19 7.15 3minB1 HIS 429 H -0.12 0.08 -0.27 -0.55 8.41 7.56 3minB1 HIS 429 HA -0.40 0.11 0.44 -0.75 4.63 4.03 3minB1 HIS 429 HB2 -0.34 0.14 0.24 -0.04 3.26 3.27 3minB1 HIS 429 HB3 -0.65 0.06 0.01 -0.04 3.20 2.58 3minB1 HIS 429 HD2 -1.20 -0.00 -0.18 -0.04 6.97 5.54 3minB1 HIS 429 HE1 -0.22 0.11 0.04 -0.04 7.75 7.63 3minB1 LEU 430 H -0.14 0.41 -0.05 -0.55 8.37 8.05 3minB1 LEU 430 HA -0.17 0.04 0.25 -0.75 4.35 3.72 3minB1 LEU 430 HB2 -0.17 -0.05 -0.06 -0.04 1.64 1.31 3minB1 LEU 430 HB3 -0.24 0.06 0.00 -0.04 1.64 1.42 3minB1 LEU 430 HG -0.05 0.06 -0.19 -0.04 1.64 1.43 3minB1 LEU 430 HD13 0.04 0.00 -0.08 -0.04 0.93 0.85 3minB1 LEU 430 HD23 -0.11 -0.03 -0.17 -0.04 0.89 0.54 3minB1 ARG 431 H -0.22 0.37 -0.39 -0.55 8.46 7.67 3minB1 ARG 431 HA -0.21 -0.00 0.32 -0.75 4.34 3.69 3minB1 ARG 431 HB2 -0.39 0.02 0.15 -0.04 1.90 1.63 3minB1 ARG 431 HB3 -0.70 0.13 0.04 -0.04 1.80 1.22 3minB1 ARG 431 HG2 -0.20 0.07 -0.03 -0.04 1.67 1.47 3minB1 ARG 431 HG3 -0.20 -0.10 0.01 -0.04 1.67 1.34 3minB1 ARG 431 HD2 -0.23 -0.02 -0.05 -0.04 3.22 2.87 3minB1 ARG 431 HD3 -1.23 -0.09 -0.04 -0.04 3.22 1.81 3minB1 SER 432 H -0.20 0.34 -0.21 -0.55 8.46 7.84 3minB1 SER 432 HA -0.01 0.13 0.46 -0.75 4.49 4.31 3minB1 SER 432 HB2 0.12 0.23 0.23 -0.04 3.95 4.49 3minB1 SER 432 HB3 0.06 -0.06 0.02 -0.04 3.93 3.91 3minB1 LEU 433 H -0.07 0.33 -0.12 -0.55 8.37 7.97 3minB1 LEU 433 HA -0.16 -0.02 0.17 -0.75 4.35 3.59 3minB1 LEU 433 HB2 -0.36 0.08 0.06 -0.04 1.64 1.37 3minB1 LEU 433 HB3 -1.06 0.05 -0.02 -0.04 1.64 0.57 3minB1 LEU 433 HG -0.05 0.07 -0.07 -0.04 1.64 1.54 3minB1 LEU 433 HD13 -0.67 -0.03 -0.10 -0.04 0.93 0.09 3minB1 LEU 433 HD23 -0.30 0.00 -0.05 -0.04 0.89 0.50 3minB1 VAL 434 H -0.11 0.42 -0.33 -0.55 8.24 7.67 3minB1 VAL 434 HA 0.11 0.23 0.58 -0.75 4.13 4.29 3minB1 VAL 434 HB -0.06 0.03 0.03 -0.04 2.12 2.09 3minB1 VAL 434 HG13 0.10 -0.00 -0.09 -0.04 0.97 0.94 3minB1 VAL 434 HG23 -0.25 0.00 -0.09 -0.04 0.95 0.57 3minB1 PHE 435 H 0.03 0.43 -0.19 -0.55 8.34 8.06 3minB1 PHE 435 HA -0.06 0.13 0.79 -0.75 4.62 4.72 3minB1 PHE 435 HB2 -0.17 0.13 0.29 -0.04 3.15 3.36 3minB1 PHE 435 HB3 -0.19 0.06 0.10 -0.04 3.06 2.99 3minB1 PHE 435 HD2 -0.22 0.06 0.02 -0.04 7.28 7.09 3minB1 PHE 435 HE2 -0.11 -0.05 -0.06 -0.04 7.38 7.11 3minB1 PHE 435 HZ 0.17 0.04 -0.44 -0.04 7.32 7.06 3minB1 THR 436 H 0.06 0.47 0.03 -0.55 8.28 8.29 3minB1 THR 436 HA 0.02 0.09 0.48 -0.75 4.39 4.23 3minB1 THR 436 HB -0.01 -0.10 -0.01 -0.04 4.32 4.15 3minB1 THR 436 HG23 -0.04 -0.02 -0.14 -0.04 1.22 0.98 3minB1 ASP 437 H 0.08 0.42 -0.38 -0.55 8.40 7.97 3minB1 ASP 437 HA 0.07 0.06 0.48 -0.75 4.63 4.49 3minB1 ASP 437 HB2 0.10 -0.06 -0.12 -0.04 2.71 2.58 3minB1 ASP 437 HB3 0.30 0.05 0.14 -0.04 2.70 3.15 3minB1 LYS 438 H 0.07 0.11 -0.25 -0.55 8.42 7.80 3minB1 LYS 438 HA 0.06 0.22 0.35 -0.75 4.32 4.19 3minB1 LYS 438 HB2 0.10 0.00 0.06 -0.04 1.87 1.99 3minB1 LYS 438 HB3 0.05 -0.12 0.09 -0.04 1.79 1.76 3minB1 LYS 438 HG2 -0.02 0.34 -0.01 -0.04 1.46 1.73 3minB1 LYS 438 HG3 0.03 0.11 0.09 -0.04 1.46 1.65 3minB1 LYS 438 HD2 0.19 -0.10 0.08 -0.04 1.69 1.83 3minB1 LYS 438 HD3 0.05 -0.14 0.02 -0.04 1.68 1.56 3minB1 LYS 438 HE2 -0.02 0.05 -0.41 -0.04 2.99 2.57 3minB1 LYS 438 HE3 -0.04 0.18 -0.00 -0.04 2.99 3.09 3minB1 PRO 439 HA -0.09 0.06 0.64 -0.51 4.44 4.54 3minB1 PRO 439 HB2 -0.06 0.06 -0.06 -0.04 2.28 2.18 3minB1 PRO 439 HB3 -0.11 0.01 -0.13 -0.04 2.02 1.74 3minB1 PRO 439 HG2 0.03 0.01 -0.15 -0.04 2.03 1.88 3minB1 PRO 439 HG3 0.15 -0.10 -0.03 -0.04 2.03 2.01 3minB1 PRO 439 HD2 0.02 0.15 0.20 -0.04 3.68 4.00 3minB1 PRO 439 HD3 0.15 0.26 0.22 -0.04 3.65 4.24 3minB1 ASP 440 H -0.21 0.53 0.36 -0.55 8.40 8.53 3minB1 ASP 440 HA -0.30 0.21 0.87 -0.75 4.63 4.65 3minB1 ASP 440 HB2 -0.23 -0.01 0.24 -0.04 2.71 2.67 3minB1 ASP 440 HB3 -0.33 -0.02 0.04 -0.04 2.70 2.35 3minB1 PHE 441 H -0.16 0.32 0.30 -0.55 8.34 8.25 3minB1 PHE 441 HA 0.01 0.27 0.71 -0.75 4.62 4.85 3minB1 PHE 441 HB2 -0.00 -0.09 -0.05 -0.04 3.15 2.97 3minB1 PHE 441 HB3 0.15 0.03 0.02 -0.04 3.06 3.22 3minB1 PHE 441 HD2 -0.14 -0.03 -0.14 -0.04 7.28 6.93 3minB1 PHE 441 HE2 -0.02 -0.02 -0.07 -0.04 7.38 7.23 3minB1 PHE 441 HZ -0.02 0.01 -0.06 -0.04 7.32 7.21 3minB1 MET 442 H 0.26 0.66 0.31 -0.55 8.47 9.14 3minB1 MET 442 HA 0.28 0.26 1.07 -0.75 4.52 5.38 3minB1 MET 442 HB2 0.23 -0.17 -0.08 -0.04 2.15 2.10 3minB1 MET 442 HB3 0.45 -0.06 -0.07 -0.04 2.03 2.32 3minB1 MET 442 HG2 0.25 0.05 -0.14 -0.04 2.63 2.75 3minB1 MET 442 HG3 0.17 0.13 -0.27 -0.04 2.56 2.54 3minB1 MET 442 HE3 0.22 -0.00 -0.14 -0.04 2.10 2.13 3minB1 ILE 443 H 0.09 0.64 0.37 -0.55 8.25 8.81 3minB1 ILE 443 HA -0.05 0.26 1.01 -0.75 4.18 4.65 3minB1 ILE 443 HB -0.03 -0.05 0.21 -0.04 1.89 1.97 3minB1 ILE 443 HG12 -0.02 0.03 -0.07 -0.04 1.49 1.39 3minB1 ILE 443 HG13 0.19 0.00 -0.38 -0.04 1.21 0.99 3minB1 ILE 443 HG23 -0.04 -0.00 -0.04 -0.04 0.93 0.81 3minB1 ILE 443 HD13 -0.48 -0.01 -0.11 -0.04 0.88 0.24 3minB1 GLY 444 H -0.31 0.59 0.28 -0.55 8.43 8.45 3minB1 GLY 444 HA2 -1.09 0.18 0.60 -0.51 4.01 3.19 3minB1 GLY 444 HA3 -2.39 -0.05 0.36 -0.51 4.01 1.42 3minB1 ASN 445 H -0.35 0.06 0.08 -0.55 8.53 7.77 3minB1 ASN 445 HA -0.16 0.16 0.42 -0.75 4.76 4.42 3minB1 ASN 445 HB2 -0.25 0.26 -0.24 -0.04 2.88 2.61 3minB1 ASN 445 HB3 -0.10 -0.06 -0.19 -0.04 2.79 2.40 3minB1 ASN 445 HD21 0.52 -0.05 0.05 -0.04 7.03 7.51 3minB1 ASN 445 HD22 0.13 0.56 0.11 -0.04 7.74 8.50 3minB1 SER 446 H -0.30 0.62 0.24 -0.55 8.46 8.47 3minB1 SER 446 HA -0.07 0.11 0.17 -0.75 4.49 3.95 3minB1 SER 446 HB2 -0.43 0.10 0.11 -0.04 3.95 3.68 3minB1 SER 446 HB3 -0.15 0.07 0.10 -0.04 3.93 3.91 3minB1 TYR 447 H -0.03 0.11 -0.36 -0.55 8.29 7.46 3minB1 TYR 447 HA 0.24 0.07 0.29 -0.75 4.56 4.42 3minB1 TYR 447 HB2 0.20 -0.00 0.01 -0.04 3.06 3.23 3minB1 TYR 447 HB3 0.16 0.03 0.03 -0.04 2.98 3.15 3minB1 TYR 447 HD2 0.18 0.01 0.01 -0.04 7.15 7.31 3minB1 TYR 447 HE2 0.10 0.01 0.01 -0.04 6.85 6.92 3minB1 GLY 448 H 0.52 0.43 -0.33 -0.55 8.43 8.51 3minB1 GLY 448 HA2 0.33 0.02 0.31 -0.51 4.01 4.17 3minB1 GLY 448 HA3 0.61 0.12 0.17 -0.51 4.01 4.39 3minB1 LYS 449 H 0.01 0.59 -0.32 -0.55 8.42 8.14 3minB1 LYS 449 HA -0.02 0.04 0.21 -0.75 4.32 3.80 3minB1 LYS 449 HB2 -0.21 0.01 0.06 -0.04 1.87 1.69 3minB1 LYS 449 HB3 -0.15 -0.01 0.09 -0.04 1.79 1.68 3minB1 LYS 449 HG2 -0.62 0.10 0.07 -0.04 1.46 0.96 3minB1 LYS 449 HG3 -1.19 -0.01 -0.18 -0.04 1.46 0.04 3minB1 LYS 449 HD2 -0.21 -0.05 0.03 -0.04 1.69 1.41 3minB1 LYS 449 HD3 -0.42 -0.04 -0.03 -0.04 1.68 1.15 3minB1 LYS 449 HE2 -0.29 -0.00 -0.05 -0.04 2.99 2.61 3minB1 LYS 449 HE3 -0.22 0.02 -0.03 -0.04 2.99 2.71 3minB1 PHE 450 H 0.04 0.36 -0.29 -0.55 8.34 7.90 3minB1 PHE 450 HA 0.09 0.07 0.44 -0.75 4.62 4.46 3minB1 PHE 450 HB2 0.13 0.11 0.11 -0.04 3.15 3.46 3minB1 PHE 450 HB3 0.13 0.00 0.05 -0.04 3.06 3.20 3minB1 PHE 450 HD2 0.13 0.06 0.03 -0.04 7.28 7.46 3minB1 PHE 450 HE2 0.12 -0.02 -0.04 -0.04 7.38 7.41 3minB1 PHE 450 HZ 0.08 -0.00 -0.04 -0.04 7.32 7.32 3minB1 ILE 451 H 0.18 0.26 -0.17 -0.55 8.25 7.97 3minB1 ILE 451 HA 0.05 0.05 0.36 -0.75 4.18 3.89 3minB1 ILE 451 HB 0.09 0.09 0.11 -0.04 1.89 2.13 3minB1 ILE 451 HG12 -0.01 0.01 -0.05 -0.04 1.49 1.39 3minB1 ILE 451 HG13 0.08 -0.05 0.01 -0.04 1.21 1.21 3minB1 ILE 451 HG23 -0.10 0.02 -0.11 -0.04 0.93 0.70 3minB1 ILE 451 HD13 -0.20 -0.02 -0.09 -0.04 0.88 0.53 3minB1 GLN 452 H 0.08 0.41 -0.07 -0.55 8.47 8.34 3minB1 GLN 452 HA 0.01 0.13 0.44 -0.75 4.36 4.19 3minB1 GLN 452 HB2 0.06 -0.01 0.09 -0.04 2.15 2.25 3minB1 GLN 452 HB3 0.03 0.04 0.11 -0.04 2.02 2.16 3minB1 GLN 452 HG2 0.02 -0.03 -0.22 -0.04 2.40 2.14 3minB1 GLN 452 HG3 0.02 0.12 -0.04 -0.04 2.39 2.45 3minB1 GLN 452 HE21 0.03 0.00 -0.01 -0.04 6.97 6.96 3minB1 GLN 452 HE22 0.02 0.04 -0.09 -0.04 7.69 7.61 3minB1 ARG 453 H 0.07 0.39 -0.33 -0.55 8.46 8.04 3minB1 ARG 453 HA 0.06 -0.00 0.32 -0.75 4.34 3.97 3minB1 ARG 453 HB2 0.06 0.09 0.12 -0.04 1.90 2.14 3minB1 ARG 453 HB3 0.16 0.07 0.11 -0.04 1.80 2.10 3minB1 ARG 453 HG2 0.05 -0.01 0.04 -0.04 1.67 1.71 3minB1 ARG 453 HG3 0.06 -0.05 -0.01 -0.04 1.67 1.63 3minB1 ARG 453 HD2 0.05 0.05 -0.24 -0.04 3.22 3.05 3minB1 ARG 453 HD3 0.02 -0.03 -0.06 -0.04 3.22 3.11 3minB1 ASP 454 H 0.14 0.46 -0.18 -0.55 8.40 8.27 3minB1 ASP 454 HA 0.27 -0.02 0.44 -0.75 4.63 4.57 3minB1 ASP 454 HB2 0.12 0.14 0.22 -0.04 2.71 3.14 3minB1 ASP 454 HB3 0.47 0.00 -0.03 -0.04 2.70 3.10 3minB1 THR 455 H -0.03 0.57 -0.03 -0.55 8.28 8.24 3minB1 THR 455 HA 0.04 0.04 0.37 -0.75 4.39 4.08 3minB1 THR 455 HB -0.07 0.45 0.04 -0.04 4.32 4.71 3minB1 THR 455 HG23 -0.64 0.01 -0.01 -0.04 1.22 0.54 3minB1 LEU 456 H 0.10 0.58 -0.17 -0.55 8.37 8.33 3minB1 LEU 456 HA 0.12 0.06 0.17 -0.75 4.35 3.94 3minB1 LEU 456 HB2 0.06 0.01 0.04 -0.04 1.64 1.70 3minB1 LEU 456 HB3 0.08 0.09 0.06 -0.04 1.64 1.83 3minB1 LEU 456 HG 0.08 -0.01 -0.25 -0.04 1.64 1.42 3minB1 LEU 456 HD13 0.04 -0.01 -0.05 -0.04 0.93 0.87 3minB1 LEU 456 HD23 0.03 -0.02 -0.06 -0.04 0.89 0.81 3minB1 HIS 457 H 0.23 0.46 -0.32 -0.55 8.41 8.24 3minB1 HIS 457 HA -0.01 -0.05 0.35 -0.75 4.63 4.16 3minB1 HIS 457 HB2 -0.13 0.01 0.10 -0.04 3.26 3.20 3minB1 HIS 457 HB3 -0.29 0.18 0.07 -0.04 3.20 3.11 3minB1 HIS 457 HD2 -0.11 -0.01 0.04 -0.04 6.97 6.84 3minB1 HIS 457 HE1 -0.35 -0.07 -0.05 -0.04 7.75 7.23 3minB1 LYS 458 H 0.46 0.45 -0.27 -0.55 8.42 8.50 3minB1 LYS 458 HA 0.30 -0.03 0.57 -0.75 4.32 4.40 3minB1 LYS 458 HB2 0.44 -0.01 0.09 -0.04 1.87 2.34 3minB1 LYS 458 HB3 0.38 0.18 0.07 -0.04 1.79 2.37 3minB1 LYS 458 HG2 -0.23 -0.06 -0.01 -0.04 1.46 1.13 3minB1 LYS 458 HG3 -0.13 -0.08 0.07 -0.04 1.46 1.27 3minB1 LYS 458 HD2 -0.46 -0.01 0.02 -0.04 1.69 1.20 3minB1 LYS 458 HD3 -0.56 0.08 0.00 -0.04 1.68 1.16 3minB1 LYS 458 HE2 -1.12 -0.05 -0.01 -0.04 2.99 1.77 3minB1 LYS 458 HE3 -0.46 -0.07 0.01 -0.04 2.99 2.43 3minB1 GLY 459 H 0.28 0.38 -0.28 -0.55 8.43 8.26 3minB1 GLY 459 HA2 0.13 -0.00 0.25 -0.51 4.01 3.88 3minB1 GLY 459 HA3 0.28 0.07 0.72 -0.51 4.01 4.57 3minB1 LYS 460 H 0.03 0.13 0.16 -0.55 8.42 8.18 3minB1 LYS 460 HA 0.01 0.08 0.38 -0.75 4.32 4.04 3minB1 LYS 460 HB2 -0.02 -0.04 0.20 -0.04 1.87 1.97 3minB1 LYS 460 HB3 -0.05 0.07 -0.00 -0.04 1.79 1.77 3minB1 LYS 460 HG2 0.01 -0.01 0.07 -0.04 1.46 1.49 3minB1 LYS 460 HG3 -0.01 0.00 0.04 -0.04 1.46 1.45 3minB1 LYS 460 HD2 -0.03 0.05 0.02 -0.04 1.69 1.70 3minB1 LYS 460 HD3 -0.01 0.00 0.11 -0.04 1.68 1.74 3minB1 LYS 460 HE2 0.01 -0.03 0.00 -0.04 2.99 2.93 3minB1 LYS 460 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.95 3minB1 GLU 461 H -0.24 0.05 -0.15 -0.55 8.60 7.72 3minB1 GLU 461 HA -0.21 0.09 0.31 -0.75 4.29 3.72 3minB1 GLU 461 HB2 -1.14 0.06 -0.16 -0.04 2.09 0.81 3minB1 GLU 461 HB3 -0.37 0.03 0.09 -0.04 1.99 1.70 3minB1 GLU 461 HG2 -0.22 0.01 0.02 -0.04 2.34 2.11 3minB1 GLU 461 HG3 -0.22 -0.10 0.06 -0.04 2.34 2.04 3minB1 PHE 462 H -0.11 0.35 -0.58 -0.55 8.34 7.45 3minB1 PHE 462 HA 0.00 0.22 0.85 -0.75 4.62 4.93 3minB1 PHE 462 HB2 0.11 0.15 -0.04 -0.04 3.15 3.33 3minB1 PHE 462 HB3 0.11 -0.01 0.11 -0.04 3.06 3.24 3minB1 PHE 462 HD2 0.06 0.08 -0.28 -0.04 7.28 7.10 3minB1 PHE 462 HE2 0.03 0.00 -0.06 -0.04 7.38 7.31 3minB1 PHE 462 HZ 0.02 -0.06 -0.04 -0.04 7.32 7.19 3minB1 GLU 463 H 0.01 0.30 -0.21 -0.55 8.60 8.17 3minB1 GLU 463 HA 0.03 -0.12 0.21 -0.75 4.29 3.66 3minB1 GLU 463 HB2 0.03 -0.06 0.01 -0.04 2.09 2.03 3minB1 GLU 463 HB3 -0.02 0.10 0.10 -0.04 1.99 2.12 3minB1 GLU 463 HG2 -0.02 0.01 -0.44 -0.04 2.34 1.85 3minB1 GLU 463 HG3 0.02 -0.00 -0.05 -0.04 2.34 2.27 3minB1 VAL 464 H -0.05 0.05 0.12 -0.55 8.24 7.81 3minB1 VAL 464 HA -0.16 0.40 0.76 -0.75 4.13 4.38 3minB1 VAL 464 HB -0.05 -0.19 0.04 -0.04 2.12 1.88 3minB1 VAL 464 HG13 -0.02 -0.01 -0.42 -0.04 0.97 0.48 3minB1 VAL 464 HG23 -0.08 0.11 -0.10 -0.04 0.95 0.84 3minB1 PRO 465 HA 0.06 -0.04 0.58 -0.51 4.44 4.53 3minB1 PRO 465 HB2 0.41 0.01 0.02 -0.04 2.28 2.67 3minB1 PRO 465 HB3 0.15 -0.03 0.07 -0.04 2.02 2.17 3minB1 PRO 465 HG2 -0.09 0.05 0.06 -0.04 2.03 2.00 3minB1 PRO 465 HG3 -0.03 -0.02 -0.06 -0.04 2.03 1.87 3minB1 PRO 465 HD2 -0.64 0.41 0.36 -0.04 3.68 3.77 3minB1 PRO 465 HD3 -0.24 0.43 0.08 -0.04 3.65 3.87 3minB1 LEU 466 H 0.10 0.09 0.15 -0.55 8.37 8.16 3minB1 LEU 466 HA 0.15 0.16 0.76 -0.75 4.35 4.66 3minB1 LEU 466 HB2 0.12 0.02 -0.11 -0.04 1.64 1.63 3minB1 LEU 466 HB3 0.06 -0.03 -0.01 -0.04 1.64 1.63 3minB1 LEU 466 HG 0.02 0.00 -0.63 -0.04 1.64 1.00 3minB1 LEU 466 HD13 0.08 -0.00 -0.24 -0.04 0.93 0.73 3minB1 LEU 466 HD23 0.06 -0.04 -0.34 -0.04 0.89 0.54 3minB1 ILE 467 H 0.08 0.66 0.28 -0.55 8.25 8.72 3minB1 ILE 467 HA 0.02 0.11 0.72 -0.75 4.18 4.27 3minB1 ILE 467 HB 0.04 0.01 0.23 -0.04 1.89 2.13 3minB1 ILE 467 HG12 -0.05 0.02 -0.10 -0.04 1.49 1.32 3minB1 ILE 467 HG13 0.16 0.05 -0.23 -0.04 1.21 1.15 3minB1 ILE 467 HG23 -0.04 -0.01 -0.15 -0.04 0.93 0.69 3minB1 ILE 467 HD13 -0.13 -0.00 -0.11 -0.04 0.88 0.60 3minB1 ARG 468 H -0.00 0.18 -0.00 -0.55 8.46 8.09 3minB1 ARG 468 HA -0.07 0.37 0.63 -0.75 4.34 4.52 3minB1 ARG 468 HB2 -0.01 0.01 0.13 -0.04 1.90 2.00 3minB1 ARG 468 HB3 -0.04 -0.10 -0.03 -0.04 1.80 1.60 3minB1 ARG 468 HG2 -0.03 -0.00 -0.25 -0.04 1.67 1.34 3minB1 ARG 468 HG3 -0.01 0.07 -0.16 -0.04 1.67 1.53 3minB1 ARG 468 HD2 -0.01 0.01 -0.07 -0.04 3.22 3.11 3minB1 ARG 468 HD3 -0.04 -0.17 -0.10 -0.04 3.22 2.88 3minB1 ILE 469 H -0.09 0.53 0.22 -0.55 8.25 8.36 3minB1 ILE 469 HA 0.13 0.10 0.53 -0.75 4.18 4.18 3minB1 ILE 469 HB 0.11 -0.00 0.02 -0.04 1.89 1.98 3minB1 ILE 469 HG12 0.02 0.11 -0.09 -0.04 1.49 1.49 3minB1 ILE 469 HG13 -0.00 -0.03 -0.57 -0.04 1.21 0.56 3minB1 ILE 469 HG23 0.21 -0.02 -0.10 -0.04 0.93 0.98 3minB1 ILE 469 HD13 -0.02 0.00 -0.08 -0.04 0.88 0.74 3minB1 GLY 470 H 0.13 0.27 -0.01 -0.55 8.43 8.28 3minB1 GLY 470 HA2 -0.58 -0.02 0.15 -0.51 4.01 3.06 3minB1 GLY 470 HA3 -0.31 0.15 0.69 -0.51 4.01 4.03 3minB1 PHE 471 H -0.13 0.28 0.10 -0.55 8.34 8.04 3minB1 PHE 471 HA -0.51 0.13 0.69 -0.75 4.62 4.18 3minB1 PHE 471 HB2 -0.32 0.07 -0.17 -0.04 3.15 2.69 3minB1 PHE 471 HB3 -0.12 -0.09 -0.01 -0.04 3.06 2.80 3minB1 PHE 471 HD2 -0.70 0.01 -0.08 -0.04 7.28 6.47 3minB1 PHE 471 HE2 0.02 0.01 -0.07 -0.04 7.38 7.30 3minB1 PHE 471 HZ 0.13 0.03 -0.12 -0.04 7.32 7.31 3minB1 PRO 472 HA -1.27 0.13 0.39 -0.51 4.44 3.17 3minB1 PRO 472 HB2 -2.30 0.14 -0.09 -0.04 2.28 -0.01 3minB1 PRO 472 HB3 -2.16 0.07 0.05 -0.04 2.02 -0.06 3minB1 PRO 472 HG2 -1.47 -0.05 0.05 -0.04 2.03 0.52 3minB1 PRO 472 HG3 -1.24 0.08 0.02 -0.04 2.03 0.85 3minB1 PRO 472 HD2 -0.34 0.05 0.47 -0.04 3.68 3.83 3minB1 PRO 472 HD3 -0.68 0.07 -0.12 -0.04 3.65 2.88 3minB1 ILE 473 H -0.05 0.38 0.09 -0.55 8.25 8.12 3minB1 ILE 473 HA -0.26 -0.04 0.84 -0.75 4.18 3.97 3minB1 ILE 473 HB -0.01 0.09 0.15 -0.04 1.89 2.07 3minB1 ILE 473 HG12 -0.06 0.13 -0.23 -0.04 1.49 1.28 3minB1 ILE 473 HG13 0.01 0.09 -0.16 -0.04 1.21 1.11 3minB1 ILE 473 HG23 -0.04 0.01 -0.08 -0.04 0.93 0.78 3minB1 ILE 473 HD13 -0.13 -0.01 -0.29 -0.04 0.88 0.40 3minB1 PHE 474 H -0.14 -0.01 0.08 -0.55 8.34 7.72 3minB1 PHE 474 HA -0.13 0.44 0.96 -0.75 4.62 5.14 3minB1 PHE 474 HB2 -0.16 -0.07 -0.03 -0.04 3.15 2.85 3minB1 PHE 474 HB3 -0.11 0.09 0.00 -0.04 3.06 3.00 3minB1 PHE 474 HD2 -0.20 0.13 -0.27 -0.04 7.28 6.90 3minB1 PHE 474 HE2 -0.28 0.11 -0.01 -0.04 7.38 7.16 3minB1 PHE 474 HZ -1.35 -0.04 0.02 -0.04 7.32 5.91 3minB1 ASP 475 H 0.01 -0.08 0.09 -0.55 8.40 7.88 3minB1 ASP 475 HA 0.06 0.29 0.88 -0.75 4.63 5.10 3minB1 ASP 475 HB2 -0.00 0.07 0.18 -0.04 2.71 2.91 3minB1 ASP 475 HB3 0.01 -0.02 0.03 -0.04 2.70 2.67 3minB1 ARG 476 H 0.04 0.18 -0.28 -0.55 8.46 7.84 3minB1 ARG 476 HA 0.07 0.21 0.71 -0.75 4.34 4.57 3minB1 ARG 476 HB2 0.01 -0.11 -0.05 -0.04 1.90 1.71 3minB1 ARG 476 HB3 0.03 0.08 0.02 -0.04 1.80 1.90 3minB1 ARG 476 HG2 -0.00 -0.12 -0.32 -0.04 1.67 1.19 3minB1 ARG 476 HG3 0.00 0.01 -0.04 -0.04 1.67 1.60 3minB1 ARG 476 HD2 0.01 0.01 0.06 -0.04 3.22 3.26 3minB1 ARG 476 HD3 0.01 0.16 0.19 -0.04 3.22 3.54 3minB1 HIS 477 H 0.13 0.18 0.11 -0.55 8.41 8.29 3minB1 HIS 477 HA -0.19 0.23 0.98 -0.75 4.63 4.89 3minB1 HIS 477 HB2 -0.04 -0.01 0.13 -0.04 3.26 3.30 3minB1 HIS 477 HB3 -0.48 0.06 0.01 -0.04 3.20 2.75 3minB1 HIS 477 HD2 -0.05 -0.15 -0.55 -0.04 6.97 6.17 3minB1 HIS 477 HE1 -0.01 -0.00 -0.02 -0.04 7.75 7.68 3minB1 HIS 478 H -0.23 0.30 0.14 -0.55 8.41 8.07 3minB1 HIS 478 HA 0.04 0.11 0.30 -0.75 4.63 4.33 3minB1 HIS 478 HB2 0.03 0.16 -0.11 -0.04 3.26 3.30 3minB1 HIS 478 HB3 -0.06 -0.02 0.15 -0.04 3.20 3.23 3minB1 HIS 478 HD2 0.21 0.09 0.06 -0.04 6.97 7.28 3minB1 HIS 478 HE1 0.15 0.00 -0.01 -0.04 7.75 7.85 3minB1 LEU 479 H 0.03 0.16 -0.43 -0.55 8.37 7.58 3minB1 LEU 479 HA 0.05 0.11 0.22 -0.75 4.35 3.98 3minB1 LEU 479 HB2 0.04 -0.01 -0.00 -0.04 1.64 1.63 3minB1 LEU 479 HB3 0.11 0.01 0.08 -0.04 1.64 1.80 3minB1 LEU 479 HG 0.04 0.02 -0.15 -0.04 1.64 1.51 3minB1 LEU 479 HD13 0.03 0.01 -0.01 -0.04 0.93 0.91 3minB1 LEU 479 HD23 0.04 0.01 -0.04 -0.04 0.89 0.86 3minB1 HIS 480 H 0.04 0.13 -0.29 -0.55 8.41 7.75 3minB1 HIS 480 HA -0.11 0.04 0.56 -0.75 4.63 4.37 3minB1 HIS 480 HB2 -0.30 0.03 0.18 -0.04 3.26 3.14 3minB1 HIS 480 HB3 -0.74 0.11 0.18 -0.04 3.20 2.71 3minB1 HIS 480 HD2 0.30 -0.11 -0.10 -0.04 6.97 7.01 3minB1 HIS 480 HE1 0.22 -0.01 0.04 -0.04 7.75 7.97 3minB1 ARG 481 H -0.27 0.55 -0.34 -0.55 8.46 7.86 3minB1 ARG 481 HA -0.01 0.01 0.76 -0.75 4.34 4.35 3minB1 ARG 481 HB2 -0.09 0.15 0.11 -0.04 1.90 2.03 3minB1 ARG 481 HB3 -0.05 -0.06 0.11 -0.04 1.80 1.76 3minB1 ARG 481 HG2 -0.17 0.00 0.04 -0.04 1.67 1.51 3minB1 ARG 481 HG3 -0.60 -0.00 0.07 -0.04 1.67 1.09 3minB1 ARG 481 HD2 -0.09 -0.01 0.07 -0.04 3.22 3.14 3minB1 ARG 481 HD3 -0.07 -0.04 0.04 -0.04 3.22 3.11 3minB1 SER 482 H 0.14 0.46 -0.19 -0.55 8.46 8.32 3minB1 SER 482 HA -0.03 0.10 0.34 -0.75 4.49 4.14 3minB1 SER 482 HB2 -0.23 -0.04 -0.04 -0.04 3.95 3.61 3minB1 SER 482 HB3 -0.13 -0.04 0.13 -0.04 3.93 3.84 3minB1 THR 483 H -0.16 0.30 0.14 -0.55 8.28 8.01 3minB1 THR 483 HA -0.15 0.00 0.68 -0.75 4.39 4.17 3minB1 THR 483 HB -0.11 0.05 -0.11 -0.04 4.32 4.11 3minB1 THR 483 HG23 -0.11 -0.02 -0.14 -0.04 1.22 0.91 3minB1 THR 484 H -0.22 0.04 0.10 -0.55 8.28 7.66 3minB1 THR 484 HA -0.20 0.31 0.67 -0.75 4.39 4.42 3minB1 THR 484 HB -0.05 0.03 0.04 -0.04 4.32 4.31 3minB1 THR 484 HG23 -0.37 0.01 -0.18 -0.04 1.22 0.64 3minB1 LEU 485 H -0.15 -0.03 0.11 -0.55 8.37 7.74 3minB1 LEU 485 HA -0.16 0.27 0.78 -0.75 4.35 4.49 3minB1 LEU 485 HB2 -0.17 -0.08 0.11 -0.04 1.64 1.46 3minB1 LEU 485 HB3 -0.22 0.13 0.11 -0.04 1.64 1.62 3minB1 LEU 485 HG -0.10 -0.16 -0.09 -0.04 1.64 1.24 3minB1 LEU 485 HD13 -0.19 0.01 -0.03 -0.04 0.93 0.68 3minB1 LEU 485 HD23 -0.09 0.03 -0.21 -0.04 0.89 0.58 3minB1 GLY 486 H -0.24 0.69 0.26 -0.55 8.43 8.60 3minB1 GLY 486 HA2 -0.37 0.11 0.34 -0.51 4.01 3.58 3minB1 GLY 486 HA3 -0.24 0.03 0.35 -0.51 4.01 3.64 3minB1 TYR 487 H -0.37 0.20 0.12 -0.55 8.29 7.69 3minB1 TYR 487 HA -0.10 0.09 0.33 -0.75 4.56 4.13 3minB1 TYR 487 HB2 -0.03 0.00 0.00 -0.04 3.06 2.99 3minB1 TYR 487 HB3 -0.03 0.10 -0.06 -0.04 2.98 2.95 3minB1 TYR 487 HD2 -0.02 -0.01 -0.05 -0.04 7.15 7.03 3minB1 TYR 487 HE2 0.02 0.06 -0.03 -0.04 6.85 6.85 3minB1 GLU 488 H -0.01 0.08 -0.08 -0.55 8.60 8.04 3minB1 GLU 488 HA -0.01 0.11 0.42 -0.75 4.29 4.05 3minB1 GLU 488 HB2 -0.01 0.03 0.08 -0.04 2.09 2.14 3minB1 GLU 488 HB3 -0.06 0.00 0.08 -0.04 1.99 1.97 3minB1 GLU 488 HG2 -0.06 -0.02 -0.27 -0.04 2.34 1.95 3minB1 GLU 488 HG3 -0.03 0.02 -0.02 -0.04 2.34 2.28 3minB1 GLY 489 H -0.13 0.48 -0.35 -0.55 8.43 7.89 3minB1 GLY 489 HA2 -0.14 0.14 -0.01 -0.51 4.01 3.48 3minB1 GLY 489 HA3 -0.18 -0.07 -0.49 -0.51 4.01 2.76 3minB1 ALA 490 H -0.22 0.43 -0.44 -0.55 8.40 7.62 3minB1 ALA 490 HA -0.71 0.03 0.46 -0.75 4.34 3.37 3minB1 ALA 490 HB3 -0.49 -0.00 0.03 -0.04 1.41 0.90 3minB1 MET 491 H -0.06 0.52 -0.27 -0.55 8.47 8.12 3minB1 MET 491 HA 0.04 0.03 0.41 -0.75 4.52 4.24 3minB1 MET 491 HB2 -0.01 0.13 0.19 -0.04 2.15 2.41 3minB1 MET 491 HB3 0.00 -0.03 0.00 -0.04 2.03 1.96 3minB1 MET 491 HG2 0.02 -0.01 -0.01 -0.04 2.63 2.59 3minB1 MET 491 HG3 0.03 0.08 0.06 -0.04 2.56 2.68 3minB1 MET 491 HE3 -0.00 -0.00 -0.18 -0.04 2.10 1.88 3minB1 GLN 492 H -0.07 0.46 -0.16 -0.55 8.47 8.16 3minB1 GLN 492 HA -0.03 0.03 0.41 -0.75 4.36 4.01 3minB1 GLN 492 HB2 -0.10 0.19 0.21 -0.04 2.15 2.41 3minB1 GLN 492 HB3 -0.08 -0.05 0.05 -0.04 2.02 1.90 3minB1 GLN 492 HG2 -0.04 -0.01 0.03 -0.04 2.40 2.33 3minB1 GLN 492 HG3 -0.06 0.12 0.03 -0.04 2.39 2.45 3minB1 GLN 492 HE21 -0.05 -0.01 -0.01 -0.04 6.97 6.86 3minB1 GLN 492 HE22 -0.04 0.03 -0.04 -0.04 7.69 7.60 3minB1 ILE 493 H -0.08 0.53 -0.12 -0.55 8.25 8.03 3minB1 ILE 493 HA -0.03 0.00 0.37 -0.75 4.18 3.77 3minB1 ILE 493 HB -0.01 0.04 0.15 -0.04 1.89 2.04 3minB1 ILE 493 HG12 -0.06 -0.06 0.02 -0.04 1.49 1.34 3minB1 ILE 493 HG13 -0.13 0.20 0.14 -0.04 1.21 1.38 3minB1 ILE 493 HG23 0.08 -0.01 -0.11 -0.04 0.93 0.84 3minB1 ILE 493 HD13 -0.14 -0.05 -0.03 -0.04 0.88 0.63 3minB1 LEU 494 H 0.17 0.60 -0.14 -0.55 8.37 8.45 3minB1 LEU 494 HA 0.04 0.00 0.32 -0.75 4.35 3.96 3minB1 LEU 494 HB2 0.29 0.04 0.10 -0.04 1.64 2.03 3minB1 LEU 494 HB3 0.10 0.08 0.13 -0.04 1.64 1.90 3minB1 LEU 494 HG -0.00 -0.00 -0.04 -0.04 1.64 1.55 3minB1 LEU 494 HD13 0.09 -0.02 -0.18 -0.04 0.93 0.78 3minB1 LEU 494 HD23 0.03 0.01 -0.24 -0.04 0.89 0.65 3minB1 THR 495 H 0.02 0.56 -0.19 -0.55 8.28 8.11 3minB1 THR 495 HA -0.01 -0.01 0.31 -0.75 4.39 3.93 3minB1 THR 495 HB -0.02 0.08 0.18 -0.04 4.32 4.53 3minB1 THR 495 HG23 -0.02 -0.02 -0.04 -0.04 1.22 1.10 3minB1 THR 496 H -0.02 0.57 -0.14 -0.55 8.28 8.14 3minB1 THR 496 HA -0.05 -0.03 0.30 -0.75 4.39 3.86 3minB1 THR 496 HB -0.04 0.11 0.16 -0.04 4.32 4.51 3minB1 THR 496 HG23 -0.04 -0.02 -0.07 -0.04 1.22 1.04 3minB1 LEU 497 H -0.05 0.67 -0.05 -0.55 8.37 8.39 3minB1 LEU 497 HA -0.12 -0.01 0.40 -0.75 4.35 3.86 3minB1 LEU 497 HB2 -0.06 0.08 0.14 -0.04 1.64 1.75 3minB1 LEU 497 HB3 -0.03 0.00 -0.02 -0.04 1.64 1.56 3minB1 LEU 497 HG -0.10 0.16 0.00 -0.04 1.64 1.67 3minB1 LEU 497 HD13 -0.26 -0.02 -0.12 -0.04 0.93 0.49 3minB1 LEU 497 HD23 -0.26 -0.02 -0.08 -0.04 0.89 0.49 3minB1 VAL 498 H -0.03 0.65 0.03 -0.55 8.24 8.34 3minB1 VAL 498 HA -0.01 0.05 0.21 -0.75 4.13 3.63 3minB1 VAL 498 HB -0.03 0.01 0.05 -0.04 2.12 2.10 3minB1 VAL 498 HG13 0.03 -0.01 0.03 -0.04 0.97 0.98 3minB1 VAL 498 HG23 0.02 0.10 0.03 -0.04 0.95 1.06 3minB1 ASN 499 H -0.08 0.62 -0.15 -0.55 8.53 8.38 3minB1 ASN 499 HA -0.13 0.00 0.51 -0.75 4.76 4.38 3minB1 ASN 499 HB2 -0.07 0.14 0.11 -0.04 2.88 3.01 3minB1 ASN 499 HB3 -0.07 -0.08 0.06 -0.04 2.79 2.65 3minB1 ASN 499 HD21 -0.04 -0.06 -0.00 -0.04 7.03 6.89 3minB1 ASN 499 HD22 -0.04 -0.03 -0.04 -0.04 7.74 7.59 3minB1 SER 500 H -0.15 0.62 -0.10 -0.55 8.46 8.28 3minB1 SER 500 HA -0.10 -0.03 0.52 -0.75 4.49 4.12 3minB1 SER 500 HB2 -0.45 0.12 0.16 -0.04 3.95 3.73 3minB1 SER 500 HB3 -0.38 -0.05 0.00 -0.04 3.93 3.46 3minB1 ILE 501 H -0.26 0.56 -0.10 -0.55 8.25 7.91 3minB1 ILE 501 HA 0.12 0.03 0.42 -0.75 4.18 3.99 3minB1 ILE 501 HB -0.06 0.15 0.19 -0.04 1.89 2.12 3minB1 ILE 501 HG12 0.17 -0.02 0.02 -0.04 1.49 1.62 3minB1 ILE 501 HG13 -0.33 -0.05 0.03 -0.04 1.21 0.81 3minB1 ILE 501 HG23 0.13 0.02 -0.07 -0.04 0.93 0.97 3minB1 ILE 501 HD13 0.11 0.04 -0.16 -0.04 0.88 0.84 3minB1 LEU 502 H -0.19 0.55 -0.07 -0.55 8.37 8.12 3minB1 LEU 502 HA -0.36 0.04 0.40 -0.75 4.35 3.67 3minB1 LEU 502 HB2 -0.23 0.03 0.14 -0.04 1.64 1.54 3minB1 LEU 502 HB3 -0.33 -0.05 0.04 -0.04 1.64 1.25 3minB1 LEU 502 HG -0.46 0.21 0.09 -0.04 1.64 1.43 3minB1 LEU 502 HD13 -0.34 -0.03 -0.04 -0.04 0.93 0.48 3minB1 LEU 502 HD23 -1.53 -0.01 -0.01 -0.04 0.89 -0.69 3minB1 GLU 503 H -0.09 0.66 -0.10 -0.55 8.60 8.51 3minB1 GLU 503 HA -0.06 0.00 0.47 -0.75 4.29 3.94 3minB1 GLU 503 HB2 -0.04 0.21 0.24 -0.04 2.09 2.46 3minB1 GLU 503 HB3 -0.00 -0.03 0.00 -0.04 1.99 1.92 3minB1 GLU 503 HG2 -0.05 0.00 0.04 -0.04 2.34 2.29 3minB1 GLU 503 HG3 -0.03 -0.04 0.02 -0.04 2.34 2.25 3minB1 ARG 504 H 0.05 0.58 -0.13 -0.55 8.46 8.40 3minB1 ARG 504 HA 0.05 -0.04 0.41 -0.75 4.34 4.00 3minB1 ARG 504 HB2 0.28 0.02 0.15 -0.04 1.90 2.30 3minB1 ARG 504 HB3 0.25 0.17 0.20 -0.04 1.80 2.38 3minB1 ARG 504 HG2 -0.03 0.09 0.04 -0.04 1.67 1.72 3minB1 ARG 504 HG3 0.02 -0.02 -0.09 -0.04 1.67 1.55 3minB1 ARG 504 HD2 0.02 -0.11 0.11 -0.04 3.22 3.20 3minB1 ARG 504 HD3 0.02 -0.02 0.03 -0.04 3.22 3.21 3minB1 LEU 505 H -0.02 0.59 -0.11 -0.55 8.37 8.29 3minB1 LEU 505 HA 0.00 -0.00 0.38 -0.75 4.35 3.98 3minB1 LEU 505 HB2 -0.12 0.18 0.17 -0.04 1.64 1.82 3minB1 LEU 505 HB3 -0.16 0.05 0.06 -0.04 1.64 1.55 3minB1 LEU 505 HG 0.07 0.01 0.04 -0.04 1.64 1.72 3minB1 LEU 505 HD13 -0.22 -0.01 -0.01 -0.04 0.93 0.65 3minB1 LEU 505 HD23 0.03 -0.02 0.03 -0.04 0.89 0.90 3minB1 ASP 506 H -0.06 0.59 -0.17 -0.55 8.40 8.22 3minB1 ASP 506 HA 0.11 0.02 0.38 -0.75 4.63 4.39 3minB1 ASP 506 HB2 -0.03 0.12 0.18 -0.04 2.71 2.93 3minB1 ASP 506 HB3 0.09 -0.08 -0.06 -0.04 2.70 2.61 3minB1 GLU 507 H 0.01 0.52 -0.21 -0.55 8.60 8.38 3minB1 GLU 507 HA 0.01 -0.02 0.47 -0.75 4.29 3.99 3minB1 GLU 507 HB2 0.01 0.02 0.10 -0.04 2.09 2.18 3minB1 GLU 507 HB3 0.00 0.13 0.15 -0.04 1.99 2.23 3minB1 GLU 507 HG2 -0.01 -0.04 -0.07 -0.04 2.34 2.18 3minB1 GLU 507 HG3 -0.00 -0.06 0.03 -0.04 2.34 2.27 3minB1 GLU 508 H -0.01 0.63 -0.02 -0.55 8.60 8.65 3minB1 GLU 508 HA -0.04 -0.01 0.54 -0.75 4.29 4.03 3minB1 GLU 508 HB2 -0.02 0.15 0.16 -0.04 2.09 2.35 3minB1 GLU 508 HB3 -0.03 -0.08 0.04 -0.04 1.99 1.88 3minB1 GLU 508 HG2 -0.04 -0.08 0.03 -0.04 2.34 2.21 3minB1 GLU 508 HG3 -0.02 0.08 0.06 -0.04 2.34 2.42 3minB1 THR 509 H -0.01 0.52 -0.28 -0.55 8.28 7.96 3minB1 THR 509 HA -0.14 0.02 0.69 -0.75 4.39 4.22 3minB1 THR 509 HB -0.04 -0.15 -0.22 -0.04 4.32 3.86 3minB1 THR 509 HG23 -0.12 0.02 -0.07 -0.04 1.22 1.02 3minB1 ARG 510 H -0.14 0.39 -0.52 -0.55 8.46 7.63 3minB1 ARG 510 HA -0.72 0.13 0.68 -0.75 4.34 3.66 3minB1 ARG 510 HB2 -0.13 0.37 0.14 -0.04 1.90 2.23 3minB1 ARG 510 HB3 -0.11 0.03 0.09 -0.04 1.80 1.76 3minB1 ARG 510 HG2 -0.08 -0.08 0.09 -0.04 1.67 1.55 3minB1 ARG 510 HG3 -0.21 -0.06 0.16 -0.04 1.67 1.51 3minB1 ARG 510 HD2 0.02 -0.09 0.02 -0.04 3.22 3.13 3minB1 ARG 510 HD3 0.08 0.06 -0.01 -0.04 3.22 3.31 3minB1 GLY 511 H -0.14 0.15 -0.39 -0.55 8.43 7.51 3minB1 GLY 511 HA2 -0.06 0.14 0.57 -0.51 4.01 4.14 3minB1 GLY 511 HA3 -0.06 0.02 0.32 -0.51 4.01 3.78 3minB1 MET 512 H -0.05 0.25 0.22 -0.55 8.47 8.34 3minB1 MET 512 HA -0.03 0.02 0.42 -0.75 4.52 4.18 3minB1 MET 512 HB2 -0.02 0.08 0.17 -0.04 2.15 2.34 3minB1 MET 512 HB3 -0.01 -0.00 0.20 -0.04 2.03 2.17 3minB1 MET 512 HG2 -0.00 0.00 0.00 -0.04 2.63 2.59 3minB1 MET 512 HG3 0.00 0.02 -0.24 -0.04 2.56 2.30 3minB1 MET 512 HE3 -0.00 0.00 0.02 -0.04 2.10 2.08 3minB1 GLN 513 H 0.01 0.15 0.17 -0.55 8.47 8.26 3minB1 GLN 513 HA 0.04 0.01 0.28 -0.75 4.36 3.95 3minB1 GLN 513 HB2 0.02 -0.07 -0.15 -0.04 2.15 1.90 3minB1 GLN 513 HB3 0.02 0.21 0.14 -0.04 2.02 2.35 3minB1 GLN 513 HG2 0.02 0.02 0.10 -0.04 2.40 2.50 3minB1 GLN 513 HG3 0.03 -0.01 0.10 -0.04 2.39 2.46 3minB1 GLN 513 HE21 0.01 -0.03 -0.01 -0.04 6.97 6.90 3minB1 GLN 513 HE22 0.01 0.04 -0.01 -0.04 7.69 7.69 3minB1 ALA 514 H 0.01 0.33 -0.66 -0.55 8.40 7.54 3minB1 ALA 514 HA 0.06 0.20 0.78 -0.75 4.34 4.62 3minB1 ALA 514 HB3 0.01 -0.03 -0.05 -0.04 1.41 1.30 3minB1 THR 515 H -0.04 0.25 0.24 -0.55 8.28 8.18 3minB1 THR 515 HA -0.12 0.24 1.01 -0.75 4.39 4.77 3minB1 THR 515 HB -0.18 0.06 0.19 -0.04 4.32 4.35 3minB1 THR 515 HG23 -0.02 0.01 -0.04 -0.04 1.22 1.13 3minB1 ASP 516 H -0.06 0.32 0.05 -0.55 8.40 8.16 3minB1 ASP 516 HA -0.13 0.42 0.21 -0.75 4.63 4.37 3minB1 ASP 516 HB2 -0.07 0.05 0.11 -0.04 2.71 2.76 3minB1 ASP 516 HB3 -0.17 0.00 -0.25 -0.04 2.70 2.24 3minB1 TYR 517 H -0.02 0.11 -0.79 -0.55 8.29 7.05 3minB1 TYR 517 HA 0.03 0.03 0.45 -0.75 4.56 4.32 3minB1 TYR 517 HB2 0.02 -0.01 0.01 -0.04 3.06 3.04 3minB1 TYR 517 HB3 0.01 -0.02 -0.02 -0.04 2.98 2.91 3minB1 TYR 517 HD2 0.02 -0.01 -0.23 -0.04 7.15 6.89 3minB1 TYR 517 HE2 0.02 0.06 0.05 -0.04 6.85 6.93 3minB1 ASN 518 H -0.59 0.46 -0.10 -0.55 8.53 7.76 3minB1 ASN 518 HA 0.05 0.11 0.67 -0.75 4.76 4.84 3minB1 ASN 518 HB2 -0.17 -0.05 0.05 -0.04 2.88 2.66 3minB1 ASN 518 HB3 -0.29 0.10 0.12 -0.04 2.79 2.68 3minB1 ASN 518 HD21 0.13 -0.00 0.05 -0.04 7.03 7.17 3minB1 ASN 518 HD22 0.00 0.04 0.05 -0.04 7.74 7.79 3minB1 HIS 519 H 0.07 0.44 -0.59 -0.55 8.41 7.78 3minB1 HIS 519 HA -0.06 0.16 0.70 -0.75 4.63 4.68 3minB1 HIS 519 HB2 -0.06 0.04 0.13 -0.04 3.26 3.33 3minB1 HIS 519 HB3 -0.03 -0.05 0.22 -0.04 3.20 3.29 3minB1 HIS 519 HD2 -0.02 -0.09 0.02 -0.04 6.97 6.83 3minB1 HIS 519 HE1 -0.04 0.08 -0.03 -0.04 7.75 7.70 3minB1 ASP 520 H -0.01 0.33 -0.41 -0.55 8.40 7.77 3minB1 ASP 520 HA 0.00 -0.04 0.25 -0.75 4.63 4.09 3minB1 ASP 520 HB2 0.01 0.04 -0.04 -0.04 2.71 2.67 3minB1 ASP 520 HB3 0.02 0.05 -0.06 -0.04 2.70 2.67 3minB1 LEU 521 H -0.02 0.08 0.16 -0.55 8.37 8.05 3minB1 LEU 521 HA -0.08 0.12 0.53 -0.75 4.35 4.17 3minB1 LEU 521 HB2 -0.02 0.03 0.14 -0.04 1.64 1.74 3minB1 LEU 521 HB3 -0.01 -0.07 0.12 -0.04 1.64 1.64 3minB1 LEU 521 HG -0.02 -0.01 -0.18 -0.04 1.64 1.39 3minB1 LEU 521 HD13 -0.03 0.01 0.04 -0.04 0.93 0.91 3minB1 LEU 521 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.82 3minB1 VAL 522 H -0.00 0.07 -0.07 -0.55 8.24 7.69 3minB1 VAL 522 HA -0.01 0.13 0.81 -0.75 4.13 4.32 3minB1 VAL 522 HB 0.03 -0.00 0.08 -0.04 2.12 2.18 3minB1 VAL 522 HG13 0.03 0.00 -0.10 -0.04 0.97 0.86 3minB1 VAL 522 HG23 0.00 -0.01 -0.09 -0.04 0.95 0.82 3minB1 ARG 523 H 0.01 0.13 0.01 -0.55 8.46 8.05 3minB1 ARG 523 HA 0.24 0.18 0.48 -0.75 4.34 4.48 3minB1 ARG 523 HB2 -0.17 0.01 -0.03 -0.04 1.90 1.67 3minB1 ARG 523 HB3 -0.24 0.02 0.02 -0.04 1.80 1.57 3minB1 ARG 523 HG2 0.06 0.06 -0.14 -0.04 1.67 1.61 3minB1 ARG 523 HG3 -0.07 0.01 -0.73 -0.04 1.67 0.84 3minB1 ARG 523 HD2 -0.21 0.09 -0.12 -0.04 3.22 2.94 3minB1 ARG 523 HD3 -0.45 -0.04 -0.05 -0.04 3.22 2.64