============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 43 rings ring int. center anis. iso. TYR 2 0.840 22.846 -0.257 5.613 -99.200 -91.000 PHE 20 1.000 4.560 5.680 6.009 -99.200 -91.000 TYR 27 0.840 6.068 -13.256 12.276 -99.200 -91.000 TYR 28 0.840 16.455 -9.272 11.755 -99.200 -91.000 TYR 63 0.840 8.195 4.363 29.825 -99.200 -91.000 TRP 76 1.040 16.128 2.648 0.253 -99.200 -91.000 TRP6 76 1.020 18.044 2.164 1.553 -99.200 -91.000 TYR 91 0.840 -6.588 -0.721 24.380 -99.200 -91.000 HIS 97 0.900 -17.405 -0.592 30.023 -99.200 -91.000 HIS 108 0.900 4.529 8.991 35.013 -99.200 -91.000 TYR 116 0.840 16.059 9.206 25.570 -99.200 -91.000 PHE 122 1.000 17.530 13.256 18.454 -99.200 -91.000 HIS 124 0.900 6.935 12.537 17.872 -99.200 -91.000 HIS 138 0.900 -2.692 -1.733 33.066 -99.200 -91.000 TYR 139 0.840 6.178 -0.808 27.716 -99.200 -91.000 PHE 145 1.000 10.443 8.947 17.517 -99.200 -91.000 TYR 157 0.840 14.798 28.949 16.818 -99.200 -91.000 TYR 158 0.840 13.638 21.884 11.555 -99.200 -91.000 HIS 163 0.900 4.133 24.641 5.305 -99.200 -91.000 TRP 166 1.040 4.119 21.310 8.916 -99.200 -91.000 TRP6 166 1.020 4.778 23.514 9.474 -99.200 -91.000 TRP 170 1.040 -2.705 16.502 17.996 -99.200 -91.000 TRP6 170 1.020 -4.333 16.079 16.329 -99.200 -91.000 TYR 171 0.840 2.746 21.051 13.979 -99.200 -91.000 TYR 178 0.840 6.592 34.367 15.560 -99.200 -91.000 TYR 179 0.840 5.869 28.445 8.360 -99.200 -91.000 PHE 181 1.000 7.390 23.049 13.809 -99.200 -91.000 TRP 188 1.040 -0.523 23.795 21.592 -99.200 -91.000 TRP6 188 1.020 -1.224 25.930 22.341 -99.200 -91.000 PHE 190 1.000 1.950 14.861 27.736 -99.200 -91.000 TRP 195 1.040 -9.827 17.980 25.134 -99.200 -91.000 TRP6 195 1.020 -10.984 16.962 23.343 -99.200 -91.000 PHE 198 1.000 -6.901 12.207 31.489 -99.200 -91.000 TYR 200 0.840 -12.411 7.098 28.375 -99.200 -91.000 TYR 205 0.840 -8.367 22.642 19.040 -99.200 -91.000 TYR 234 0.840 -9.569 21.845 31.309 -99.200 -91.000 TRP 241 1.040 -3.466 22.688 25.212 -99.200 -91.000 TRP6 241 1.020 -5.587 21.979 25.985 -99.200 -91.000 TYR 243 0.840 -0.470 33.024 21.622 -99.200 -91.000 PHE 251 1.000 7.171 17.078 26.611 -99.200 -91.000 TYR 261 0.840 -4.371 13.631 39.909 -99.200 -91.000 TYR 262 0.840 0.054 5.825 37.977 -99.200 -91.000 TYR 263 0.840 4.352 7.509 41.669 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xbcA1 VAL 363 HA -0.07 0.04 0.22 -0.75 4.13 3.56 1xbcA1 TYR 364 H 0.18 0.18 0.14 -0.55 8.29 8.24 1xbcA1 TYR 364 HA 0.03 0.16 0.90 -0.75 4.56 4.90 1xbcA1 TYR 364 HB2 0.03 -0.01 0.14 -0.04 3.06 3.19 1xbcA1 TYR 364 HB3 0.03 0.03 0.05 -0.04 2.98 3.05 1xbcA1 TYR 364 HD2 0.06 0.02 0.03 -0.04 7.15 7.21 1xbcA1 TYR 364 HE2 0.20 -0.03 -0.04 -0.04 6.85 6.94 1xbcA1 LEU 365 H 0.13 0.51 0.35 -0.55 8.37 8.81 1xbcA1 LEU 365 HA 0.11 0.22 0.80 -0.75 4.35 4.72 1xbcA1 LEU 365 HB2 -0.00 -0.03 -0.21 -0.04 1.64 1.35 1xbcA1 LEU 365 HB3 -0.00 -0.05 -0.08 -0.04 1.64 1.46 1xbcA1 LEU 365 HG -0.11 0.01 -0.28 -0.04 1.64 1.22 1xbcA1 LEU 365 HD13 -0.40 -0.02 -0.32 -0.04 0.93 0.15 1xbcA1 LEU 365 HD23 -0.24 0.07 -0.31 -0.04 0.89 0.38 1xbcA1 ASP 366 H 0.30 0.22 0.09 -0.55 8.40 8.46 1xbcA1 ASP 366 HA 0.08 0.14 0.79 -0.75 4.63 4.89 1xbcA1 ASP 366 HB2 0.11 0.11 0.08 -0.04 2.71 2.97 1xbcA1 ASP 366 HB3 0.08 -0.04 0.16 -0.04 2.70 2.86 1xbcA1 ARG 367 H 0.05 0.25 0.16 -0.55 8.46 8.36 1xbcA1 ARG 367 HA 0.08 0.09 0.37 -0.75 4.34 4.12 1xbcA1 ARG 367 HB2 0.01 0.04 0.08 -0.04 1.90 1.99 1xbcA1 ARG 367 HB3 0.01 0.01 0.07 -0.04 1.80 1.84 1xbcA1 ARG 367 HG2 -0.01 -0.02 0.00 -0.04 1.67 1.61 1xbcA1 ARG 367 HG3 0.01 0.05 -0.04 -0.04 1.67 1.66 1xbcA1 ARG 367 HD2 0.04 0.06 0.07 -0.04 3.22 3.36 1xbcA1 ARG 367 HD3 0.02 -0.03 -0.07 -0.04 3.22 3.09 1xbcA1 LYS 368 H 0.03 0.03 -0.24 -0.55 8.42 7.68 1xbcA1 LYS 368 HA 0.00 0.15 0.52 -0.75 4.32 4.24 1xbcA1 LEU 369 H 0.01 0.22 -0.33 -0.55 8.37 7.72 1xbcA1 LEU 369 HA -0.13 0.15 0.72 -0.75 4.35 4.34 1xbcA1 LEU 369 HB2 -0.28 0.06 0.11 -0.04 1.64 1.50 1xbcA1 LEU 369 HB3 -0.69 0.01 0.23 -0.04 1.64 1.15 1xbcA1 LEU 369 HG -0.08 -0.15 -0.04 -0.04 1.64 1.34 1xbcA1 LEU 369 HD13 -0.13 0.04 0.05 -0.04 0.93 0.84 1xbcA1 LEU 369 HD23 -0.13 0.04 -0.03 -0.04 0.89 0.72 1xbcA1 LEU 370 H 0.07 0.25 -0.42 -0.55 8.37 7.73 1xbcA1 LEU 370 HA 0.19 0.33 1.03 -0.75 4.35 5.14 1xbcA1 LEU 370 HB2 0.33 -0.03 -0.13 -0.04 1.64 1.76 1xbcA1 LEU 370 HB3 0.13 0.01 0.05 -0.04 1.64 1.79 1xbcA1 LEU 370 HG 0.10 -0.01 -0.42 -0.04 1.64 1.27 1xbcA1 LEU 370 HD13 0.12 0.02 -0.23 -0.04 0.93 0.80 1xbcA1 LEU 370 HD23 0.06 -0.02 -0.20 -0.04 0.89 0.68 1xbcA1 THR 371 H 0.15 0.61 0.32 -0.55 8.28 8.82 1xbcA1 THR 371 HA 0.08 0.17 0.92 -0.75 4.39 4.81 1xbcA1 THR 371 HB 0.22 -0.09 0.11 -0.04 4.32 4.51 1xbcA1 THR 371 HG23 0.06 0.01 -0.10 -0.04 1.22 1.15 1xbcA1 LEU 372 H 0.07 0.20 0.11 -0.55 8.37 8.20 1xbcA1 LEU 372 HA 0.06 0.15 0.95 -0.75 4.35 4.76 1xbcA1 LEU 372 HB2 0.04 -0.03 0.10 -0.04 1.64 1.71 1xbcA1 LEU 372 HB3 0.04 0.13 -0.02 -0.04 1.64 1.74 1xbcA1 LEU 372 HG 0.05 -0.05 -0.21 -0.04 1.64 1.39 1xbcA1 LEU 372 HD13 0.03 -0.01 -0.09 -0.04 0.93 0.82 1xbcA1 LEU 372 HD23 0.03 0.00 -0.18 -0.04 0.89 0.70 1xbcA1 GLU 373 H 0.04 0.58 0.28 -0.55 8.60 8.96 1xbcA1 GLU 373 HA 0.10 0.11 0.55 -0.75 4.29 4.30 1xbcA1 ASP 374 H 0.05 0.11 0.15 -0.55 8.40 8.16 1xbcA1 ASP 374 HA 0.03 0.19 0.62 -0.75 4.63 4.71 1xbcA1 LYS 375 H 0.03 -0.01 -0.14 -0.55 8.42 7.75 1xbcA1 LYS 375 HA 0.02 0.11 0.50 -0.75 4.32 4.19 1xbcA1 GLU 376 H 0.01 0.24 0.27 -0.55 8.60 8.58 1xbcA1 GLU 376 HA 0.02 0.08 0.84 -0.75 4.29 4.47 1xbcA1 GLU 376 HB2 0.01 0.05 0.13 -0.04 2.09 2.24 1xbcA1 GLU 376 HB3 0.01 -0.02 0.16 -0.04 1.99 2.10 1xbcA1 GLU 376 HG2 0.02 0.07 0.03 -0.04 2.34 2.42 1xbcA1 GLU 376 HG3 0.02 -0.03 0.02 -0.04 2.34 2.31 1xbcA1 LEU 377 H 0.02 0.48 0.38 -0.55 8.37 8.71 1xbcA1 LEU 377 HA 0.01 0.13 0.64 -0.75 4.35 4.38 1xbcA1 LEU 377 HB2 0.02 -0.04 -0.07 -0.04 1.64 1.51 1xbcA1 LEU 377 HB3 0.01 0.00 -0.03 -0.04 1.64 1.58 1xbcA1 LEU 377 HG -0.00 -0.04 -0.10 -0.04 1.64 1.46 1xbcA1 LEU 377 HD13 -0.02 -0.01 -0.17 -0.04 0.93 0.69 1xbcA1 LEU 377 HD23 -0.01 0.02 -0.07 -0.04 0.89 0.78 1xbcA1 GLY 378 H 0.04 0.41 0.29 -0.55 8.43 8.63 1xbcA1 GLY 378 HA2 0.02 0.13 0.38 -0.51 4.01 4.03 1xbcA1 GLY 378 HA3 0.05 0.04 0.39 -0.51 4.01 3.98 1xbcA1 SER 379 H -0.00 0.31 0.23 -0.55 8.46 8.44 1xbcA1 SER 379 HA -0.13 0.05 0.85 -0.75 4.49 4.50 1xbcA1 SER 379 HB2 -0.15 0.19 0.17 -0.04 3.95 4.12 1xbcA1 SER 379 HB3 -0.06 0.01 -0.01 -0.04 3.93 3.83 1xbcA1 GLY 380 H -0.90 0.50 0.18 -0.55 8.43 7.67 1xbcA1 GLY 380 HA2 -0.21 0.20 0.63 -0.51 4.01 4.11 1xbcA1 GLY 380 HA3 -0.47 -0.06 0.37 -0.51 4.01 3.34 1xbcA1 ASN 381 H -0.11 0.15 0.15 -0.55 8.53 8.17 1xbcA1 ASN 381 HA -0.11 0.17 0.56 -0.75 4.76 4.63 1xbcA1 PHE 382 H -0.15 -0.00 -0.16 -0.55 8.34 7.47 1xbcA1 PHE 382 HA 0.01 0.04 0.37 -0.75 4.62 4.29 1xbcA1 PHE 382 HB2 0.01 0.02 -0.08 -0.04 3.15 3.06 1xbcA1 PHE 382 HB3 0.00 -0.01 0.01 -0.04 3.06 3.02 1xbcA1 PHE 382 HD2 0.01 0.05 -0.28 -0.04 7.28 7.01 1xbcA1 PHE 382 HE2 0.00 0.06 -0.34 -0.04 7.38 7.06 1xbcA1 PHE 382 HZ -0.00 0.03 -0.32 -0.04 7.32 6.98 1xbcA1 GLY 383 H -0.66 0.17 -0.49 -0.55 8.43 6.90 1xbcA1 GLY 383 HA2 -0.09 0.04 0.35 -0.51 4.01 3.80 1xbcA1 GLY 383 HA3 0.06 0.39 0.80 -0.51 4.01 4.75 1xbcA1 THR 384 H 0.14 0.67 0.33 -0.55 8.28 8.87 1xbcA1 THR 384 HA -0.01 0.10 1.14 -0.75 4.39 4.86 1xbcA1 THR 384 HB 0.03 0.10 0.18 -0.04 4.32 4.60 1xbcA1 THR 384 HG23 -0.02 0.01 -0.16 -0.04 1.22 1.00 1xbcA1 VAL 385 H 0.11 0.86 0.39 -0.55 8.24 9.06 1xbcA1 VAL 385 HA 0.10 0.41 1.05 -0.75 4.13 4.93 1xbcA1 VAL 385 HB 0.09 -0.10 0.07 -0.04 2.12 2.14 1xbcA1 VAL 385 HG13 0.02 0.00 -0.26 -0.04 0.97 0.70 1xbcA1 VAL 385 HG23 0.19 -0.02 -0.22 -0.04 0.95 0.86 1xbcA1 LYS 386 H 0.03 0.66 0.34 -0.55 8.42 8.90 1xbcA1 LYS 386 HA 0.02 0.08 1.13 -0.75 4.32 4.79 1xbcA1 LYS 386 HB2 0.03 -0.04 0.03 -0.04 1.87 1.84 1xbcA1 LYS 386 HB3 0.01 0.18 -0.02 -0.04 1.79 1.92 1xbcA1 LYS 386 HG2 0.02 0.05 -0.16 -0.04 1.46 1.34 1xbcA1 LYS 386 HG3 0.03 -0.10 -0.33 -0.04 1.46 1.03 1xbcA1 LYS 387 H -0.02 0.58 0.30 -0.55 8.42 8.73 1xbcA1 LYS 387 HA -0.08 0.16 0.79 -0.75 4.32 4.44 1xbcA1 LYS 387 HB2 -0.04 0.03 0.17 -0.04 1.87 1.99 1xbcA1 LYS 387 HB3 -0.07 -0.12 0.11 -0.04 1.79 1.67 1xbcA1 LYS 387 HG2 -0.27 0.03 0.06 -0.04 1.46 1.23 1xbcA1 LYS 387 HG3 -0.12 0.03 0.09 -0.04 1.46 1.42 1xbcA1 LYS 387 HD2 -0.04 0.03 0.00 -0.04 1.69 1.64 1xbcA1 LYS 387 HD3 -0.04 -0.06 0.01 -0.04 1.68 1.55 1xbcA1 LYS 387 HE2 -0.09 -0.00 -0.01 -0.04 2.99 2.85 1xbcA1 LYS 387 HE3 -0.02 0.02 -0.01 -0.04 2.99 2.94 1xbcA1 GLY 388 H -0.21 0.65 0.46 -0.55 8.43 8.78 1xbcA1 GLY 388 HA2 -0.10 0.11 0.86 -0.51 4.01 4.38 1xbcA1 GLY 388 HA3 -0.05 0.00 0.29 -0.51 4.01 3.74 1xbcA1 TYR 389 H 0.15 0.59 0.35 -0.55 8.29 8.84 1xbcA1 TYR 389 HA 0.05 0.26 0.99 -0.75 4.56 5.12 1xbcA1 TYR 389 HB2 0.02 -0.03 0.08 -0.04 3.06 3.09 1xbcA1 TYR 389 HB3 0.02 -0.01 -0.10 -0.04 2.98 2.85 1xbcA1 TYR 389 HD2 0.02 0.03 -0.15 -0.04 7.15 7.01 1xbcA1 TYR 389 HE2 0.01 -0.02 -0.10 -0.04 6.85 6.70 1xbcA1 TYR 390 H 0.20 0.74 0.26 -0.55 8.29 8.95 1xbcA1 TYR 390 HA 0.05 0.44 1.14 -0.75 4.56 5.45 1xbcA1 TYR 390 HB2 0.02 -0.06 -0.15 -0.04 3.06 2.82 1xbcA1 TYR 390 HB3 0.02 -0.04 0.04 -0.04 2.98 2.95 1xbcA1 TYR 390 HD2 0.02 -0.05 -0.26 -0.04 7.15 6.81 1xbcA1 TYR 390 HE2 0.02 0.01 -0.10 -0.04 6.85 6.73 1xbcA1 GLN 391 H -0.36 0.62 0.26 -0.55 8.47 8.45 1xbcA1 GLN 391 HA -0.08 -0.02 0.68 -0.75 4.36 4.19 1xbcA1 GLN 391 HB2 -0.09 -0.05 0.06 -0.04 2.15 2.02 1xbcA1 GLN 391 HB3 -0.21 0.01 0.23 -0.04 2.02 2.01 1xbcA1 GLN 391 HG2 -0.09 -0.06 -0.04 -0.04 2.40 2.16 1xbcA1 GLN 391 HG3 -0.13 0.10 -0.26 -0.04 2.39 2.06 1xbcA1 GLN 391 HE21 -0.03 -0.22 -0.50 -0.04 6.97 6.19 1xbcA1 GLN 391 HE22 -0.05 1.15 -0.15 -0.04 7.69 8.59 1xbcA1 MET 392 H -0.03 0.68 0.39 -0.55 8.47 8.96 1xbcA1 MET 392 HA -0.01 0.17 0.70 -0.75 4.52 4.63 1xbcA1 MET 392 HB2 0.02 -0.12 0.17 -0.04 2.15 2.18 1xbcA1 MET 392 HB3 0.04 -0.15 0.22 -0.04 2.03 2.10 1xbcA1 MET 392 HG2 0.11 0.10 -0.13 -0.04 2.63 2.67 1xbcA1 MET 392 HG3 0.07 -0.05 -0.05 -0.04 2.56 2.49 1xbcA1 MET 392 HE3 0.18 0.01 -0.09 -0.04 2.10 2.16 1xbcA1 LYS 393 H 0.01 0.10 0.15 -0.55 8.42 8.14 1xbcA1 LYS 393 HA -0.01 0.12 0.42 -0.75 4.32 4.10 1xbcA1 LYS 394 H -0.00 -0.24 -0.02 -0.55 8.42 7.60 1xbcA1 LYS 394 HA -0.01 0.23 0.77 -0.75 4.32 4.56 1xbcA1 LYS 394 HB2 -0.00 -0.08 -0.13 -0.04 1.87 1.62 1xbcA1 LYS 394 HB3 -0.00 -0.00 -0.10 -0.04 1.79 1.65 1xbcA1 LYS 394 HG2 -0.00 -0.02 0.04 -0.04 1.46 1.44 1xbcA1 LYS 394 HG3 -0.01 0.11 0.07 -0.04 1.46 1.60 1xbcA1 LYS 394 HD2 -0.00 0.02 -0.03 -0.04 1.69 1.64 1xbcA1 LYS 394 HD3 -0.00 -0.04 -0.07 -0.04 1.68 1.53 1xbcA1 LYS 394 HE2 -0.00 -0.02 -0.03 -0.04 2.99 2.90 1xbcA1 LYS 394 HE3 -0.00 0.00 -0.01 -0.04 2.99 2.94 1xbcA1 VAL 395 H 0.00 -0.20 0.08 -0.55 8.24 7.57 1xbcA1 VAL 395 HA 0.01 0.24 0.85 -0.75 4.13 4.48 1xbcA1 VAL 395 HB 0.02 0.10 0.05 -0.04 2.12 2.25 1xbcA1 VAL 395 HG13 0.01 0.00 -0.08 -0.04 0.97 0.86 1xbcA1 VAL 395 HG23 0.02 -0.03 -0.08 -0.04 0.95 0.83 1xbcA1 VAL 396 H 0.02 0.22 0.16 -0.55 8.24 8.09 1xbcA1 VAL 396 HA 0.03 0.18 0.84 -0.75 4.13 4.43 1xbcA1 VAL 396 HB 0.03 -0.02 0.08 -0.04 2.12 2.16 1xbcA1 VAL 396 HG13 0.11 -0.01 -0.31 -0.04 0.97 0.72 1xbcA1 VAL 396 HG23 -0.02 0.01 -0.14 -0.04 0.95 0.75 1xbcA1 LYS 397 H 0.11 0.82 0.22 -0.55 8.42 9.01 1xbcA1 LYS 397 HA 0.07 0.11 0.89 -0.75 4.32 4.64 1xbcA1 LYS 397 HB2 0.08 -0.04 -0.02 -0.04 1.87 1.85 1xbcA1 LYS 397 HB3 0.12 -0.00 0.09 -0.04 1.79 1.96 1xbcA1 LYS 397 HG2 0.03 0.22 -0.12 -0.04 1.46 1.54 1xbcA1 LYS 397 HG3 0.03 -0.03 0.04 -0.04 1.46 1.46 1xbcA1 LYS 397 HD2 0.04 -0.03 -0.05 -0.04 1.69 1.61 1xbcA1 LYS 397 HD3 0.03 -0.01 -0.10 -0.04 1.68 1.55 1xbcA1 LYS 397 HE2 -0.02 0.01 -0.05 -0.04 2.99 2.89 1xbcA1 LYS 397 HE3 -0.01 0.02 0.01 -0.04 2.99 2.96 1xbcA1 THR 398 H 0.06 0.14 0.20 -0.55 8.28 8.13 1xbcA1 THR 398 HA -0.13 0.22 0.84 -0.75 4.39 4.56 1xbcA1 THR 398 HB -0.02 -0.04 0.17 -0.04 4.32 4.39 1xbcA1 THR 398 HG23 -0.19 0.01 0.02 -0.04 1.22 1.02 1xbcA1 VAL 399 H -0.16 0.73 0.38 -0.55 8.24 8.64 1xbcA1 VAL 399 HA -0.06 0.13 0.86 -0.75 4.13 4.31 1xbcA1 VAL 399 HB -0.05 0.14 -0.03 -0.04 2.12 2.13 1xbcA1 VAL 399 HG13 -0.01 0.00 -0.37 -0.04 0.97 0.55 1xbcA1 VAL 399 HG23 -0.01 -0.02 -0.37 -0.04 0.95 0.50 1xbcA1 ALA 400 H -0.06 0.64 0.05 -0.55 8.40 8.50 1xbcA1 ALA 400 HA -0.05 0.18 0.88 -0.75 4.34 4.60 1xbcA1 ALA 400 HB3 -0.04 -0.01 -0.03 -0.04 1.41 1.30 1xbcA1 VAL 401 H -0.01 0.66 0.24 -0.55 8.24 8.57 1xbcA1 VAL 401 HA -0.02 0.28 1.04 -0.75 4.13 4.68 1xbcA1 VAL 401 HB 0.01 -0.00 0.01 -0.04 2.12 2.10 1xbcA1 VAL 401 HG13 0.02 -0.01 -0.34 -0.04 0.97 0.59 1xbcA1 VAL 401 HG23 -0.01 0.00 -0.35 -0.04 0.95 0.55 1xbcA1 LYS 402 H -0.02 0.79 0.33 -0.55 8.42 8.97 1xbcA1 LYS 402 HA 0.06 0.18 0.90 -0.75 4.32 4.71 1xbcA1 LYS 402 HB2 -0.12 0.02 0.09 -0.04 1.87 1.82 1xbcA1 LYS 402 HB3 -0.08 -0.11 0.19 -0.04 1.79 1.74 1xbcA1 LYS 402 HG2 -0.17 0.07 -0.22 -0.04 1.46 1.09 1xbcA1 LYS 402 HG3 -0.47 -0.02 -0.11 -0.04 1.46 0.82 1xbcA1 LYS 402 HD2 -0.30 0.01 -0.07 -0.04 1.69 1.30 1xbcA1 LYS 402 HD3 -0.30 -0.01 -0.13 -0.04 1.68 1.20 1xbcA1 LYS 402 HE2 -2.14 -0.03 -0.15 -0.04 2.99 0.62 1xbcA1 LYS 402 HE3 -1.00 -0.02 -0.11 -0.04 2.99 1.82 1xbcA1 ILE 403 H 0.17 0.99 0.40 -0.55 8.25 9.25 1xbcA1 ILE 403 HA 0.11 0.22 0.98 -0.75 4.18 4.74 1xbcA1 ILE 403 HB 0.09 -0.00 0.09 -0.04 1.89 2.03 1xbcA1 ILE 403 HG12 0.05 -0.02 -0.19 -0.04 1.49 1.29 1xbcA1 ILE 403 HG13 0.06 -0.08 -0.65 -0.04 1.21 0.50 1xbcA1 ILE 403 HG23 0.07 0.01 -0.16 -0.04 0.93 0.80 1xbcA1 ILE 403 HD13 0.04 -0.00 -0.13 -0.04 0.88 0.75 1xbcA1 LEU 404 H 0.16 0.48 0.17 -0.55 8.37 8.64 1xbcA1 LEU 404 HA 0.18 0.45 0.70 -0.75 4.35 4.93 1xbcA1 LEU 404 HB2 0.20 -0.12 0.20 -0.04 1.64 1.88 1xbcA1 LEU 404 HB3 0.14 0.01 0.15 -0.04 1.64 1.90 1xbcA1 LEU 404 HG 0.15 0.10 -0.09 -0.04 1.64 1.77 1xbcA1 LEU 404 HD13 0.09 -0.06 -0.16 -0.04 0.93 0.75 1xbcA1 LEU 404 HD23 0.14 -0.01 -0.16 -0.04 0.89 0.83 1xbcA1 PRO 411 HA 0.02 -0.02 0.26 -0.51 4.44 4.19 1xbcA1 PRO 411 HB2 0.01 0.03 -0.06 -0.04 2.28 2.21 1xbcA1 PRO 411 HB3 0.02 0.05 0.07 -0.04 2.02 2.12 1xbcA1 PRO 411 HG2 0.01 -0.03 0.08 -0.04 2.03 2.05 1xbcA1 PRO 411 HG3 0.02 0.07 0.05 -0.04 2.03 2.13 1xbcA1 PRO 411 HD2 0.03 0.02 0.12 -0.04 3.68 3.80 1xbcA1 PRO 411 HD3 0.03 0.07 0.09 -0.04 3.65 3.80 1xbcA1 ALA 412 H 0.01 0.23 0.15 -0.55 8.40 8.25 1xbcA1 ALA 412 HA -0.01 0.14 0.50 -0.75 4.34 4.22 1xbcA1 ALA 412 HB3 0.01 0.04 0.09 -0.04 1.41 1.50 1xbcA1 LEU 413 H 0.02 0.14 -0.04 -0.55 8.37 7.94 1xbcA1 LEU 413 HA 0.02 0.13 0.45 -0.75 4.35 4.20 1xbcA1 LEU 413 HB2 0.05 -0.02 -0.28 -0.04 1.64 1.35 1xbcA1 LEU 413 HB3 0.08 0.08 -0.02 -0.04 1.64 1.74 1xbcA1 LEU 413 HG 0.04 -0.12 -0.03 -0.04 1.64 1.49 1xbcA1 LEU 413 HD13 0.06 0.03 -0.28 -0.04 0.93 0.70 1xbcA1 LEU 413 HD23 0.07 0.04 -0.02 -0.04 0.89 0.94 1xbcA1 LYS 414 H -0.03 0.09 -0.25 -0.55 8.42 7.67 1xbcA1 LYS 414 HA -0.28 0.06 0.43 -0.75 4.32 3.78 1xbcA1 LYS 414 HB2 -0.07 -0.01 0.12 -0.04 1.87 1.87 1xbcA1 LYS 414 HB3 -0.11 0.10 0.08 -0.04 1.79 1.82 1xbcA1 LYS 414 HG2 -0.87 -0.04 -0.06 -0.04 1.46 0.45 1xbcA1 LYS 414 HG3 -1.00 -0.00 0.02 -0.04 1.46 0.44 1xbcA1 LYS 414 HD2 -0.04 0.00 -0.00 -0.04 1.69 1.61 1xbcA1 LYS 414 HD3 -0.21 0.03 -0.14 -0.04 1.68 1.32 1xbcA1 LYS 414 HE2 -0.18 -0.02 -0.03 -0.04 2.99 2.72 1xbcA1 LYS 414 HE3 0.24 0.02 -0.01 -0.04 2.99 3.20 1xbcA1 ASP 415 H -0.10 0.36 -0.21 -0.55 8.40 7.91 1xbcA1 ASP 415 HA -0.16 0.06 0.46 -0.75 4.63 4.23 1xbcA1 ASP 415 HB2 -0.05 0.08 0.13 -0.04 2.71 2.83 1xbcA1 ASP 415 HB3 -0.06 0.01 0.02 -0.04 2.70 2.64 1xbcA1 GLU 416 H -0.07 0.31 -0.28 -0.55 8.60 8.01 1xbcA1 GLU 416 HA -0.06 0.12 0.57 -0.75 4.29 4.17 1xbcA1 LEU 417 H -0.12 0.41 -0.17 -0.55 8.37 7.94 1xbcA1 LEU 417 HA -0.11 0.03 0.43 -0.75 4.35 3.94 1xbcA1 LEU 417 HB2 -0.08 0.08 0.08 -0.04 1.64 1.67 1xbcA1 LEU 417 HB3 -0.22 0.07 0.08 -0.04 1.64 1.53 1xbcA1 LEU 417 HG -0.09 -0.03 -0.12 -0.04 1.64 1.36 1xbcA1 LEU 417 HD13 -0.06 -0.01 -0.10 -0.04 0.93 0.72 1xbcA1 LEU 417 HD23 0.03 -0.01 -0.26 -0.04 0.89 0.62 1xbcA1 LEU 418 H -0.25 0.52 -0.12 -0.55 8.37 7.97 1xbcA1 LEU 418 HA -0.22 0.03 0.45 -0.75 4.35 3.86 1xbcA1 LEU 418 HB2 -0.22 0.07 0.13 -0.04 1.64 1.58 1xbcA1 LEU 418 HB3 -0.18 0.00 -0.01 -0.04 1.64 1.41 1xbcA1 LEU 418 HG -0.59 0.14 0.03 -0.04 1.64 1.18 1xbcA1 LEU 418 HD13 -0.25 -0.01 -0.02 -0.04 0.93 0.61 1xbcA1 LEU 418 HD23 -0.67 -0.03 -0.05 -0.04 0.89 0.11 1xbcA1 ALA 419 H -0.11 0.38 -0.35 -0.55 8.40 7.77 1xbcA1 ALA 419 HA -0.06 0.03 0.53 -0.75 4.34 4.08 1xbcA1 ALA 419 HB3 -0.06 0.05 0.13 -0.04 1.41 1.49 1xbcA1 GLU 420 H -0.09 0.63 -0.07 -0.55 8.60 8.53 1xbcA1 GLU 420 HA -0.06 0.10 0.39 -0.75 4.29 3.96 1xbcA1 GLU 420 HB2 -0.08 0.15 0.10 -0.04 2.09 2.22 1xbcA1 GLU 420 HB3 -0.10 0.06 0.08 -0.04 1.99 1.99 1xbcA1 GLU 420 HG2 -0.07 -0.03 -0.16 -0.04 2.34 2.05 1xbcA1 GLU 420 HG3 -0.03 0.13 -0.38 -0.04 2.34 2.02 1xbcA1 ALA 421 H -0.12 0.61 -0.24 -0.55 8.40 8.11 1xbcA1 ALA 421 HA -0.13 -0.01 0.41 -0.75 4.34 3.86 1xbcA1 ALA 421 HB3 -0.13 0.02 0.05 -0.04 1.41 1.30 1xbcA1 ASN 422 H -0.09 0.54 -0.14 -0.55 8.53 8.30 1xbcA1 ASN 422 HA -0.07 0.02 0.46 -0.75 4.76 4.42 1xbcA1 ASN 422 HB2 -0.05 -0.01 0.12 -0.04 2.88 2.89 1xbcA1 ASN 422 HB3 -0.04 0.09 0.15 -0.04 2.79 2.96 1xbcA1 ASN 422 HD21 0.00 -0.01 0.01 -0.04 7.03 6.99 1xbcA1 ASN 422 HD22 -0.02 -0.01 0.05 -0.04 7.74 7.72 1xbcA1 VAL 423 H -0.06 0.51 -0.27 -0.55 8.24 7.88 1xbcA1 VAL 423 HA 0.07 0.03 0.46 -0.75 4.13 3.94 1xbcA1 VAL 423 HB -0.07 0.12 0.12 -0.04 2.12 2.25 1xbcA1 VAL 423 HG13 -0.20 -0.02 -0.24 -0.04 0.97 0.46 1xbcA1 VAL 423 HG23 0.14 0.04 -0.11 -0.04 0.95 0.98 1xbcA1 MET 424 H -0.20 0.54 -0.11 -0.55 8.47 8.16 1xbcA1 MET 424 HA -0.48 0.01 0.29 -0.75 4.52 3.58 1xbcA1 MET 424 HB2 -0.21 0.09 0.16 -0.04 2.15 2.15 1xbcA1 MET 424 HB3 -0.25 -0.10 0.03 -0.04 2.03 1.67 1xbcA1 MET 424 HG2 -0.68 0.01 -0.00 -0.04 2.63 1.92 1xbcA1 MET 424 HG3 -0.39 0.03 0.01 -0.04 2.56 2.17 1xbcA1 MET 424 HE3 -0.14 0.00 -0.17 -0.04 2.10 1.75 1xbcA1 GLN 425 H -0.15 0.45 -0.27 -0.55 8.47 7.96 1xbcA1 GLN 425 HA -0.11 0.05 0.42 -0.75 4.36 3.96 1xbcA1 GLN 426 H -0.11 0.34 -0.27 -0.55 8.47 7.88 1xbcA1 GLN 426 HA -0.02 0.01 0.40 -0.75 4.36 4.00 1xbcA1 GLN 426 HB2 -0.07 0.16 0.07 -0.04 2.15 2.27 1xbcA1 GLN 426 HB3 0.08 -0.07 0.09 -0.04 2.02 2.09 1xbcA1 GLN 426 HG2 0.06 -0.08 0.04 -0.04 2.40 2.39 1xbcA1 GLN 426 HG3 0.02 0.05 0.07 -0.04 2.39 2.49 1xbcA1 GLN 426 HE21 0.26 -0.15 -0.07 -0.04 6.97 6.97 1xbcA1 GLN 426 HE22 0.10 0.61 0.15 -0.04 7.69 8.51 1xbcA1 LEU 427 H -0.19 0.36 -0.67 -0.55 8.37 7.33 1xbcA1 LEU 427 HA 0.06 0.07 0.62 -0.75 4.35 4.36 1xbcA1 LEU 427 HB2 -0.33 0.09 0.06 -0.04 1.64 1.42 1xbcA1 LEU 427 HB3 -0.07 -0.12 -0.13 -0.04 1.64 1.28 1xbcA1 LEU 427 HG -0.64 0.22 -0.12 -0.04 1.64 1.07 1xbcA1 LEU 427 HD13 -0.68 -0.05 -0.18 -0.04 0.93 -0.02 1xbcA1 LEU 427 HD23 -0.53 0.00 -0.18 -0.04 0.89 0.14 1xbcA1 ASP 428 H 0.05 0.20 0.04 -0.55 8.40 8.15 1xbcA1 ASP 428 HA -0.14 0.11 0.77 -0.75 4.63 4.61 1xbcA1 ASP 428 HB2 -0.05 0.13 -0.25 -0.04 2.71 2.49 1xbcA1 ASP 428 HB3 -0.06 -0.02 0.12 -0.04 2.70 2.70 1xbcA1 ASN 429 H -0.23 0.36 0.10 -0.55 8.53 8.21 1xbcA1 ASN 429 HA -0.37 0.14 0.58 -0.75 4.76 4.36 1xbcA1 ASN 429 HB2 -1.48 0.17 -0.17 -0.04 2.88 1.35 1xbcA1 ASN 429 HB3 -0.40 -0.03 -0.12 -0.04 2.79 2.19 1xbcA1 ASN 429 HD21 -0.02 -0.01 -0.00 -0.04 7.03 6.96 1xbcA1 ASN 429 HD22 -0.44 0.10 0.09 -0.04 7.74 7.45 1xbcA1 PRO 430 HA -0.19 0.12 0.44 -0.51 4.44 4.30 1xbcA1 PRO 430 HB2 -1.26 0.03 0.00 -0.04 2.28 1.02 1xbcA1 PRO 430 HB3 -0.40 0.03 0.11 -0.04 2.02 1.72 1xbcA1 PRO 430 HG2 -0.27 0.05 0.08 -0.04 2.03 1.85 1xbcA1 PRO 430 HG3 -0.22 0.06 0.07 -0.04 2.03 1.90 1xbcA1 PRO 430 HD2 -0.22 0.09 0.18 -0.04 3.68 3.70 1xbcA1 PRO 430 HD3 -0.23 0.17 0.20 -0.04 3.65 3.76 1xbcA1 TYR 431 H -0.13 0.05 -0.35 -0.55 8.29 7.31 1xbcA1 TYR 431 HA 0.08 0.32 0.82 -0.75 4.56 5.02 1xbcA1 TYR 431 HB2 -0.03 -0.10 0.12 -0.04 3.06 3.00 1xbcA1 TYR 431 HB3 -0.00 0.05 0.16 -0.04 2.98 3.14 1xbcA1 TYR 431 HD2 0.07 0.13 -0.01 -0.04 7.15 7.29 1xbcA1 TYR 431 HE2 -0.07 -0.00 0.00 -0.04 6.85 6.74 1xbcA1 ILE 432 H -0.04 0.44 -0.32 -0.55 8.25 7.78 1xbcA1 ILE 432 HA 0.12 0.10 0.82 -0.75 4.18 4.47 1xbcA1 ILE 432 HB -0.02 -0.00 -0.09 -0.04 1.89 1.74 1xbcA1 ILE 432 HG12 0.35 0.02 -0.12 -0.04 1.49 1.70 1xbcA1 ILE 432 HG13 0.19 0.06 -0.05 -0.04 1.21 1.37 1xbcA1 ILE 432 HG23 -0.01 0.02 -0.28 -0.04 0.93 0.62 1xbcA1 ILE 432 HD13 0.15 -0.03 -0.21 -0.04 0.88 0.74 1xbcA1 VAL 433 H 0.13 0.71 0.14 -0.55 8.24 8.67 1xbcA1 VAL 433 HA -0.05 0.03 0.63 -0.75 4.13 3.99 1xbcA1 VAL 433 HB 0.08 -0.06 0.14 -0.04 2.12 2.25 1xbcA1 VAL 433 HG13 -0.03 0.00 -0.14 -0.04 0.97 0.76 1xbcA1 VAL 433 HG23 -0.02 -0.01 -0.23 -0.04 0.95 0.64 1xbcA1 ARG 434 H -0.08 0.11 0.17 -0.55 8.46 8.10 1xbcA1 ARG 434 HA -0.15 0.19 0.56 -0.75 4.34 4.18 1xbcA1 ARG 434 HB2 -0.09 -0.13 0.07 -0.04 1.90 1.72 1xbcA1 ARG 434 HB3 -0.10 0.18 0.03 -0.04 1.80 1.87 1xbcA1 ARG 434 HG2 -0.12 0.16 0.09 -0.04 1.67 1.76 1xbcA1 ARG 434 HG3 -0.11 0.06 -0.02 -0.04 1.67 1.57 1xbcA1 ARG 434 HD2 -0.08 -0.02 0.03 -0.04 3.22 3.11 1xbcA1 ARG 434 HD3 -0.08 -0.00 0.01 -0.04 3.22 3.11 1xbcA1 MET 435 H -0.15 0.29 0.14 -0.55 8.47 8.20 1xbcA1 MET 435 HA -0.11 0.06 0.86 -0.75 4.52 4.57 1xbcA1 MET 435 HB2 -0.15 -0.05 0.01 -0.04 2.15 1.92 1xbcA1 MET 435 HB3 -0.14 0.08 -0.02 -0.04 2.03 1.91 1xbcA1 MET 435 HG2 -0.12 0.00 -0.26 -0.04 2.63 2.22 1xbcA1 MET 435 HG3 -0.11 -0.03 -0.02 -0.04 2.56 2.36 1xbcA1 MET 435 HE3 -0.12 0.02 -0.17 -0.04 2.10 1.79 1xbcA1 ILE 436 H -0.11 0.61 0.34 -0.55 8.25 8.54 1xbcA1 ILE 436 HA -0.10 0.10 0.67 -0.75 4.18 4.10 1xbcA1 ILE 436 HB -0.20 -0.03 -0.05 -0.04 1.89 1.57 1xbcA1 ILE 436 HG12 -0.10 -0.03 -0.32 -0.04 1.49 1.00 1xbcA1 ILE 436 HG13 -0.10 -0.02 -0.26 -0.04 1.21 0.79 1xbcA1 ILE 436 HG23 -0.23 -0.01 -0.15 -0.04 0.93 0.50 1xbcA1 ILE 436 HD13 -0.06 0.00 -0.22 -0.04 0.88 0.56 1xbcA1 GLY 437 H -0.14 0.34 0.25 -0.55 8.43 8.34 1xbcA1 GLY 437 HA2 -0.12 0.10 0.27 -0.51 4.01 3.75 1xbcA1 GLY 437 HA3 -0.13 0.13 0.41 -0.51 4.01 3.91 1xbcA1 ILE 438 H -0.14 0.72 0.40 -0.55 8.25 8.67 1xbcA1 ILE 438 HA -0.01 0.26 1.17 -0.75 4.18 4.84 1xbcA1 ILE 438 HB 0.16 -0.07 0.04 -0.04 1.89 1.99 1xbcA1 ILE 438 HG12 -0.32 0.11 0.01 -0.04 1.49 1.25 1xbcA1 ILE 438 HG13 -0.51 -0.06 0.02 -0.04 1.21 0.63 1xbcA1 ILE 438 HG23 -0.07 -0.00 -0.08 -0.04 0.93 0.73 1xbcA1 ILE 438 HD13 -0.34 -0.02 -0.08 -0.04 0.88 0.40 1xbcA1 CYS 439 H 0.12 0.58 0.35 -0.55 8.50 9.00 1xbcA1 CYS 439 HA 0.09 0.13 0.86 -0.75 4.58 4.91 1xbcA1 CYS 439 HB2 0.02 0.01 -0.32 -0.04 2.97 2.65 1xbcA1 CYS 439 HB3 0.02 -0.02 -0.02 -0.04 2.97 2.91 1xbcA1 GLU 440 H -0.10 0.22 0.14 -0.55 8.60 8.32 1xbcA1 GLU 440 HA -0.57 0.15 1.04 -0.75 4.29 4.16 1xbcA1 GLU 440 HB2 -1.18 -0.04 0.05 -0.04 2.09 0.89 1xbcA1 GLU 440 HB3 -0.49 0.02 0.16 -0.04 1.99 1.64 1xbcA1 GLU 440 HG2 -0.79 0.16 -0.15 -0.04 2.34 1.52 1xbcA1 GLU 440 HG3 -2.69 -0.08 -0.03 -0.04 2.34 -0.50 1xbcA1 ALA 441 H -0.22 0.59 0.07 -0.55 8.40 8.30 1xbcA1 ALA 441 HA -0.12 0.19 0.75 -0.75 4.34 4.41 1xbcA1 ALA 441 HB3 -0.05 -0.00 0.07 -0.04 1.41 1.38 1xbcA1 GLU 442 H -0.04 0.14 0.13 -0.55 8.60 8.28 1xbcA1 GLU 442 HA -0.04 0.08 0.45 -0.75 4.29 4.02 1xbcA1 GLU 442 HB2 -0.01 0.03 0.05 -0.04 2.09 2.12 1xbcA1 GLU 442 HB3 -0.01 0.02 0.13 -0.04 1.99 2.08 1xbcA1 GLU 442 HG2 -0.01 -0.14 0.03 -0.04 2.34 2.18 1xbcA1 GLU 442 HG3 0.01 0.05 -0.06 -0.04 2.34 2.29 1xbcA1 SER 443 H -0.04 0.10 -0.27 -0.55 8.46 7.70 1xbcA1 SER 443 HA 0.01 0.16 0.51 -0.75 4.49 4.41 1xbcA1 SER 443 HB2 0.08 0.05 -0.05 -0.04 3.95 4.00 1xbcA1 SER 443 HB3 0.08 -0.05 0.14 -0.04 3.93 4.06 1xbcA1 TRP 444 H 0.28 0.07 0.17 -0.55 7.97 7.94 1xbcA1 TRP 444 HA 0.03 0.18 0.83 -0.75 4.62 4.90 1xbcA1 TRP 444 HB2 0.02 -0.09 0.17 -0.04 3.23 3.29 1xbcA1 TRP 444 HB3 0.01 0.06 -0.03 -0.04 3.23 3.23 1xbcA1 TRP 444 HD1 0.03 -0.04 0.05 -0.04 7.22 7.21 1xbcA1 TRP 444 HE1 0.03 0.02 -0.01 -0.04 10.20 10.20 1xbcA1 TRP 444 HE3 0.02 0.01 -0.07 -0.04 7.59 7.51 1xbcA1 TRP 444 HZ2 0.06 0.02 -0.02 -0.04 7.44 7.45 1xbcA1 TRP 444 HZ3 0.12 0.02 -0.12 -0.04 7.13 7.11 1xbcA1 TRP 444 HH2 0.20 0.03 -0.04 -0.04 7.19 7.34 1xbcA1 MET 445 H 0.27 0.40 0.33 -0.55 8.47 8.91 1xbcA1 MET 445 HA 0.10 0.39 1.09 -0.75 4.52 5.36 1xbcA1 MET 445 HB2 0.05 0.06 0.12 -0.04 2.15 2.33 1xbcA1 MET 445 HB3 0.04 -0.01 -0.15 -0.04 2.03 1.86 1xbcA1 MET 445 HG2 0.05 0.03 -0.20 -0.04 2.63 2.48 1xbcA1 MET 445 HG3 0.06 -0.05 -0.57 -0.04 2.56 1.96 1xbcA1 MET 445 HE3 0.01 -0.00 -0.09 -0.04 2.10 1.98 1xbcA1 LEU 446 H 0.03 0.66 0.30 -0.55 8.37 8.81 1xbcA1 LEU 446 HA -0.02 0.22 1.05 -0.75 4.35 4.85 1xbcA1 LEU 446 HB2 -0.04 -0.02 0.00 -0.04 1.64 1.54 1xbcA1 LEU 446 HB3 -0.06 -0.09 0.19 -0.04 1.64 1.64 1xbcA1 LEU 446 HG -0.08 0.07 -0.26 -0.04 1.64 1.33 1xbcA1 LEU 446 HD13 -0.10 0.04 -0.06 -0.04 0.93 0.77 1xbcA1 LEU 446 HD23 -0.11 -0.02 -0.10 -0.04 0.89 0.62 1xbcA1 VAL 447 H -0.07 0.71 0.31 -0.55 8.24 8.64 1xbcA1 VAL 447 HA -0.06 0.15 0.73 -0.75 4.13 4.19 1xbcA1 VAL 447 HB -0.15 0.00 0.06 -0.04 2.12 1.98 1xbcA1 VAL 447 HG13 -0.15 -0.00 -0.23 -0.04 0.97 0.55 1xbcA1 VAL 447 HG23 -0.06 -0.01 -0.25 -0.04 0.95 0.59 1xbcA1 MET 448 H -0.06 0.82 0.42 -0.55 8.47 9.10 1xbcA1 MET 448 HA -0.08 0.06 1.07 -0.75 4.52 4.81 1xbcA1 MET 448 HB2 -0.05 -0.00 0.01 -0.04 2.15 2.06 1xbcA1 MET 448 HB3 -0.06 0.11 0.02 -0.04 2.03 2.05 1xbcA1 MET 448 HG2 -0.08 0.04 -0.22 -0.04 2.63 2.32 1xbcA1 MET 448 HG3 -0.07 -0.10 -0.61 -0.04 2.56 1.74 1xbcA1 MET 448 HE3 -0.06 0.03 -0.11 -0.04 2.10 1.92 1xbcA1 GLU 449 H -0.07 0.57 0.20 -0.55 8.60 8.76 1xbcA1 GLU 449 HA -0.05 0.07 0.51 -0.75 4.29 4.06 1xbcA1 GLU 449 HB2 -0.07 -0.08 0.09 -0.04 2.09 1.99 1xbcA1 GLU 449 HB3 -0.07 0.06 0.01 -0.04 1.99 1.95 1xbcA1 GLU 449 HG2 -0.05 0.01 0.05 -0.04 2.34 2.31 1xbcA1 GLU 449 HG3 -0.07 0.10 0.05 -0.04 2.34 2.39 1xbcA1 MET 450 H -0.05 0.25 0.20 -0.55 8.47 8.32 1xbcA1 MET 450 HA -0.05 0.09 0.65 -0.75 4.52 4.46 1xbcA1 MET 450 HB2 -0.07 -0.05 -0.36 -0.04 2.15 1.63 1xbcA1 MET 450 HB3 -0.05 0.07 -0.01 -0.04 2.03 2.00 1xbcA1 MET 450 HG2 -0.05 -0.02 -0.16 -0.04 2.63 2.36 1xbcA1 MET 450 HG3 -0.05 -0.04 -0.41 -0.04 2.56 2.03 1xbcA1 MET 450 HE3 -0.03 0.02 -0.15 -0.04 2.10 1.90 1xbcA1 ALA 451 H -0.06 0.22 -0.03 -0.55 8.40 7.98 1xbcA1 ALA 451 HA -0.10 0.13 0.73 -0.75 4.34 4.35 1xbcA1 ALA 451 HB3 -0.10 0.01 -0.30 -0.04 1.41 0.98 1xbcA1 GLU 452 H -0.05 0.20 0.07 -0.55 8.60 8.28 1xbcA1 GLU 452 HA -0.02 0.02 0.09 -0.75 4.29 3.63 1xbcA1 GLU 452 HB2 -0.01 0.08 0.12 -0.04 2.09 2.23 1xbcA1 GLU 452 HB3 0.00 0.01 0.02 -0.04 1.99 1.98 1xbcA1 GLU 452 HG2 -0.03 -0.05 -0.07 -0.04 2.34 2.15 1xbcA1 GLU 452 HG3 -0.00 0.03 0.02 -0.04 2.34 2.35 1xbcA1 LEU 453 H -0.05 0.36 -0.07 -0.55 8.37 8.06 1xbcA1 LEU 453 HA 0.04 0.06 0.40 -0.75 4.35 4.10 1xbcA1 LEU 453 HB2 -0.14 0.11 -0.23 -0.04 1.64 1.34 1xbcA1 LEU 453 HB3 -0.24 -0.00 -0.12 -0.04 1.64 1.24 1xbcA1 LEU 453 HG 0.13 0.02 -0.05 -0.04 1.64 1.70 1xbcA1 LEU 453 HD13 0.02 0.04 -0.12 -0.04 0.93 0.82 1xbcA1 LEU 453 HD23 -0.23 -0.05 -0.28 -0.04 0.89 0.29 1xbcA1 GLY 454 H -0.04 0.25 -0.29 -0.55 8.43 7.80 1xbcA1 GLY 454 HA2 -0.01 0.03 0.26 -0.51 4.01 3.78 1xbcA1 GLY 454 HA3 0.03 0.14 0.34 -0.51 4.01 4.00 1xbcA1 PRO 455 HA -0.01 0.29 0.46 -0.51 4.44 4.67 1xbcA1 PRO 455 HB2 0.03 -0.25 0.09 -0.04 2.28 2.11 1xbcA1 PRO 455 HB3 0.00 0.25 0.19 -0.04 2.02 2.42 1xbcA1 PRO 455 HG2 0.02 0.02 0.13 -0.04 2.03 2.16 1xbcA1 PRO 455 HG3 0.01 0.09 0.12 -0.04 2.03 2.21 1xbcA1 PRO 455 HD2 0.04 0.13 0.20 -0.04 3.68 4.01 1xbcA1 PRO 455 HD3 0.01 0.12 0.21 -0.04 3.65 3.96 1xbcA1 LEU 456 H -0.01 0.81 0.37 -0.55 8.37 9.00 1xbcA1 LEU 456 HA 0.02 0.06 0.34 -0.75 4.35 4.01 1xbcA1 LEU 456 HB2 -0.04 0.02 0.01 -0.04 1.64 1.59 1xbcA1 LEU 456 HB3 -0.01 0.08 0.19 -0.04 1.64 1.85 1xbcA1 LEU 456 HG -0.02 -0.01 -0.26 -0.04 1.64 1.30 1xbcA1 LEU 456 HD13 -0.06 0.00 -0.05 -0.04 0.93 0.77 1xbcA1 LEU 456 HD23 -0.06 -0.02 -0.08 -0.04 0.89 0.69 1xbcA1 ASN 457 H 0.04 0.18 -0.33 -0.55 8.53 7.87 1xbcA1 ASN 457 HA 0.06 0.09 0.32 -0.75 4.76 4.47 1xbcA1 ASN 457 HB2 0.10 0.21 -0.01 -0.04 2.88 3.14 1xbcA1 ASN 457 HB3 0.10 -0.15 -0.09 -0.04 2.79 2.60 1xbcA1 ASN 457 HD21 0.06 0.01 -0.03 -0.04 7.03 7.02 1xbcA1 ASN 457 HD22 0.10 0.11 -0.08 -0.04 7.74 7.83 1xbcA1 LYS 458 H 0.06 0.10 -0.24 -0.55 8.42 7.79 1xbcA1 LYS 458 HA 0.05 0.08 0.39 -0.75 4.32 4.08 1xbcA1 LYS 458 HB2 0.06 0.12 0.11 -0.04 1.87 2.11 1xbcA1 LYS 458 HB3 0.05 0.03 -0.02 -0.04 1.79 1.81 1xbcA1 TYR 459 H 0.17 0.46 -0.21 -0.55 8.29 8.16 1xbcA1 TYR 459 HA 0.00 0.04 0.38 -0.75 4.56 4.23 1xbcA1 TYR 459 HB2 -0.01 0.16 -0.07 -0.04 3.06 3.10 1xbcA1 TYR 459 HB3 -0.02 0.03 0.02 -0.04 2.98 2.97 1xbcA1 TYR 459 HD2 -0.02 0.11 -0.13 -0.04 7.15 7.08 1xbcA1 TYR 459 HE2 -0.02 -0.03 -0.05 -0.04 6.85 6.72 1xbcA1 LEU 460 H 0.13 0.51 -0.22 -0.55 8.37 8.25 1xbcA1 LEU 460 HA 0.10 0.06 0.38 -0.75 4.35 4.13 1xbcA1 LEU 460 HB2 0.05 0.07 -0.14 -0.04 1.64 1.58 1xbcA1 LEU 460 HB3 0.09 -0.03 -0.04 -0.04 1.64 1.62 1xbcA1 LEU 460 HG 0.07 0.10 0.03 -0.04 1.64 1.81 1xbcA1 LEU 460 HD13 -0.19 0.01 0.01 -0.04 0.93 0.73 1xbcA1 LEU 460 HD23 0.02 -0.01 -0.04 -0.04 0.89 0.82 1xbcA1 GLN 461 H 0.05 0.32 -0.31 -0.55 8.47 7.99 1xbcA1 GLN 461 HA 0.03 0.15 0.52 -0.75 4.36 4.31 1xbcA1 GLN 461 HB2 0.03 0.06 0.18 -0.04 2.15 2.38 1xbcA1 GLN 461 HB3 0.01 -0.10 -0.04 -0.04 2.02 1.85 1xbcA1 GLN 461 HG2 0.04 -0.09 0.02 -0.04 2.40 2.33 1xbcA1 GLN 461 HG3 0.06 0.17 0.09 -0.04 2.39 2.66 1xbcA1 GLN 461 HE21 0.08 -0.20 -0.08 -0.04 6.97 6.73 1xbcA1 GLN 461 HE22 0.09 0.49 0.04 -0.04 7.69 8.26 1xbcA1 GLN 462 H -0.07 0.38 -0.31 -0.55 8.47 7.93 1xbcA1 GLN 462 HA -0.08 0.06 0.56 -0.75 4.36 4.15 1xbcA1 GLN 462 HB2 -0.13 0.13 0.12 -0.04 2.15 2.23 1xbcA1 GLN 462 HB3 -0.12 -0.09 0.10 -0.04 2.02 1.86 1xbcA1 GLN 462 HG2 -0.04 -0.07 0.02 -0.04 2.40 2.27 1xbcA1 GLN 462 HG3 -0.03 -0.03 -0.09 -0.04 2.39 2.20 1xbcA1 GLN 462 HE21 0.01 -0.05 -0.02 -0.04 6.97 6.87 1xbcA1 GLN 462 HE22 -0.00 -0.04 -0.01 -0.04 7.69 7.60 1xbcA1 ASN 463 H -0.13 0.31 -0.44 -0.55 8.53 7.73 1xbcA1 ASN 463 HA -0.19 0.07 0.87 -0.75 4.76 4.75 1xbcA1 ASN 463 HB2 -0.37 0.15 0.13 -0.04 2.88 2.75 1xbcA1 ASN 463 HB3 -0.18 -0.16 0.11 -0.04 2.79 2.52 1xbcA1 ASN 463 HD21 -0.59 -0.06 -0.10 -0.04 7.03 6.24 1xbcA1 ASN 463 HD22 -0.66 0.48 -0.01 -0.04 7.74 7.50 1xbcA1 ARG 464 H -0.21 0.18 -0.07 -0.55 8.46 7.81 1xbcA1 ARG 464 HA -0.20 0.25 0.39 -0.75 4.34 4.02 1xbcA1 ARG 464 HB2 -0.24 -0.06 0.08 -0.04 1.90 1.63 1xbcA1 ARG 464 HB3 -0.21 -0.03 0.05 -0.04 1.80 1.57 1xbcA1 ARG 464 HG2 -0.13 0.13 0.03 -0.04 1.67 1.66 1xbcA1 ARG 464 HG3 -0.15 -0.08 0.04 -0.04 1.67 1.45 1xbcA1 ARG 464 HD2 -0.40 0.01 0.09 -0.04 3.22 2.87 1xbcA1 ARG 464 HD3 -0.07 0.17 0.07 -0.04 3.22 3.35 1xbcA1 HIS 465 H -0.11 0.02 -0.35 -0.55 8.41 7.43 1xbcA1 HIS 465 HA -0.04 0.20 0.64 -0.75 4.63 4.67 1xbcA1 HIS 465 HB2 -0.01 -0.02 -0.00 -0.04 3.26 3.19 1xbcA1 HIS 465 HB3 0.00 -0.02 0.11 -0.04 3.20 3.24 1xbcA1 HIS 465 HD2 -0.08 0.12 -0.30 -0.04 6.97 6.66 1xbcA1 HIS 465 HE1 -0.02 -0.01 -0.01 -0.04 7.75 7.66 1xbcA1 VAL 466 H 0.14 0.37 -0.31 -0.55 8.24 7.89 1xbcA1 VAL 466 HA 0.13 -0.08 0.49 -0.75 4.13 3.92 1xbcA1 VAL 466 HB 0.26 0.17 0.10 -0.04 2.12 2.62 1xbcA1 VAL 466 HG13 0.06 -0.02 -0.15 -0.04 0.97 0.81 1xbcA1 VAL 466 HG23 0.14 -0.02 0.03 -0.04 0.95 1.06 1xbcA1 LYS 467 H 0.11 0.02 0.19 -0.55 8.42 8.19 1xbcA1 LYS 467 HA 0.13 0.21 0.42 -0.75 4.32 4.34 1xbcA1 LYS 467 HB2 0.11 -0.07 0.15 -0.04 1.87 2.01 1xbcA1 LYS 467 HB3 0.10 -0.13 0.11 -0.04 1.79 1.83 1xbcA1 LYS 467 HG2 0.07 0.06 0.07 -0.04 1.46 1.63 1xbcA1 LYS 467 HG3 0.09 0.11 0.11 -0.04 1.46 1.72 1xbcA1 ASP 468 H 0.13 0.21 0.20 -0.55 8.40 8.39 1xbcA1 ASP 468 HA 0.15 0.15 0.47 -0.75 4.63 4.65 1xbcA1 ASP 468 HB2 0.15 0.10 0.21 -0.04 2.71 3.12 1xbcA1 ASP 468 HB3 0.14 -0.05 0.14 -0.04 2.70 2.88 1xbcA1 LYS 469 H 0.12 0.13 -0.06 -0.55 8.42 8.06 1xbcA1 LYS 469 HA 0.19 0.07 0.42 -0.75 4.32 4.25 1xbcA1 LYS 469 HB2 0.08 0.08 0.06 -0.04 1.87 2.05 1xbcA1 LYS 469 HB3 0.12 -0.04 0.03 -0.04 1.79 1.86 1xbcA1 LYS 469 HG2 0.26 -0.02 -0.24 -0.04 1.46 1.42 1xbcA1 LYS 469 HG3 0.18 0.01 -0.02 -0.04 1.46 1.58 1xbcA1 LYS 469 HD2 -0.06 0.04 -0.09 -0.04 1.69 1.54 1xbcA1 LYS 469 HD3 0.01 0.08 -0.08 -0.04 1.68 1.65 1xbcA1 LYS 469 HE2 0.11 -0.08 -0.05 -0.04 2.99 2.93 1xbcA1 LYS 469 HE3 0.07 -0.01 -0.04 -0.04 2.99 2.98 1xbcA1 ASN 470 H 0.11 0.10 -0.44 -0.55 8.53 7.76 1xbcA1 ASN 470 HA 0.13 0.05 0.43 -0.75 4.76 4.61 1xbcA1 ASN 470 HB2 0.10 -0.11 0.10 -0.04 2.88 2.93 1xbcA1 ASN 470 HB3 0.03 0.19 0.04 -0.04 2.79 3.01 1xbcA1 ASN 470 HD21 -0.28 0.35 0.13 -0.04 7.03 7.19 1xbcA1 ASN 470 HD22 -0.01 -0.13 0.23 -0.04 7.74 7.79 1xbcA1 ILE 471 H -0.03 0.45 -0.12 -0.55 8.25 8.00 1xbcA1 ILE 471 HA -0.22 0.04 0.46 -0.75 4.18 3.71 1xbcA1 ILE 471 HB -0.35 0.09 0.13 -0.04 1.89 1.72 1xbcA1 ILE 471 HG12 -0.41 -0.01 -0.05 -0.04 1.49 0.98 1xbcA1 ILE 471 HG13 -0.18 0.02 -0.07 -0.04 1.21 0.94 1xbcA1 ILE 471 HG23 -1.12 -0.02 -0.23 -0.04 0.93 -0.48 1xbcA1 ILE 471 HD13 -0.58 0.01 -0.10 -0.04 0.88 0.18 1xbcA1 ILE 472 H 0.06 0.58 -0.06 -0.55 8.25 8.29 1xbcA1 ILE 472 HA 0.15 -0.02 0.39 -0.75 4.18 3.95 1xbcA1 ILE 472 HB 0.25 0.15 0.14 -0.04 1.89 2.39 1xbcA1 ILE 472 HG12 0.48 -0.06 0.01 -0.04 1.49 1.87 1xbcA1 ILE 472 HG13 0.42 0.13 0.09 -0.04 1.21 1.80 1xbcA1 ILE 472 HG23 0.24 -0.02 -0.11 -0.04 0.93 1.00 1xbcA1 ILE 472 HD13 0.29 -0.03 -0.11 -0.04 0.88 1.00 1xbcA1 GLU 473 H -0.03 0.53 -0.25 -0.55 8.60 8.30 1xbcA1 GLU 473 HA -0.75 -0.01 0.37 -0.75 4.29 3.15 1xbcA1 GLU 473 HB2 -0.20 -0.00 0.11 -0.04 2.09 1.95 1xbcA1 GLU 473 HB3 -0.01 0.16 0.21 -0.04 1.99 2.31 1xbcA1 GLU 473 HG2 -0.02 0.00 -0.29 -0.04 2.34 2.00 1xbcA1 GLU 473 HG3 -0.13 -0.06 -0.04 -0.04 2.34 2.07 1xbcA1 LEU 474 H -0.10 0.52 -0.19 -0.55 8.37 8.06 1xbcA1 LEU 474 HA -0.06 -0.02 0.36 -0.75 4.35 3.87 1xbcA1 LEU 474 HB2 -0.12 0.12 0.15 -0.04 1.64 1.75 1xbcA1 LEU 474 HB3 -0.08 -0.09 -0.05 -0.04 1.64 1.37 1xbcA1 LEU 474 HG -0.08 0.17 0.06 -0.04 1.64 1.75 1xbcA1 LEU 474 HD13 -0.12 0.02 -0.07 -0.04 0.93 0.72 1xbcA1 LEU 474 HD23 -0.05 -0.02 -0.28 -0.04 0.89 0.51 1xbcA1 VAL 475 H -0.08 0.71 -0.02 -0.55 8.24 8.30 1xbcA1 VAL 475 HA 0.05 -0.01 0.45 -0.75 4.13 3.87 1xbcA1 VAL 475 HB 0.03 -0.06 0.03 -0.04 2.12 2.08 1xbcA1 VAL 475 HG13 -0.20 0.04 -0.03 -0.04 0.97 0.74 1xbcA1 VAL 475 HG23 0.11 0.03 -0.04 -0.04 0.95 1.02 1xbcA1 HIS 476 H 0.04 0.63 -0.25 -0.55 8.41 8.28 1xbcA1 HIS 476 HA -0.00 -0.02 0.49 -0.75 4.63 4.34 1xbcA1 HIS 476 HB2 -0.11 0.02 0.01 -0.04 3.26 3.15 1xbcA1 HIS 476 HB3 -0.26 0.20 0.12 -0.04 3.20 3.22 1xbcA1 HIS 476 HD2 -0.07 -0.03 0.05 -0.04 6.97 6.88 1xbcA1 HIS 476 HE1 -0.04 -0.00 -0.03 -0.04 7.75 7.64 1xbcA1 GLN 477 H -0.18 0.47 -0.19 -0.55 8.47 8.02 1xbcA1 GLN 477 HA -0.82 0.00 0.49 -0.75 4.36 3.27 1xbcA1 GLN 477 HB2 -0.15 0.16 0.21 -0.04 2.15 2.34 1xbcA1 GLN 477 HB3 -0.26 0.04 0.04 -0.04 2.02 1.80 1xbcA1 GLN 477 HG2 -0.55 -0.05 0.07 -0.04 2.40 1.83 1xbcA1 GLN 477 HG3 -0.30 0.06 0.07 -0.04 2.39 2.17 1xbcA1 GLN 477 HE21 0.09 0.45 0.04 -0.04 6.97 7.51 1xbcA1 GLN 477 HE22 0.02 -0.06 0.02 -0.04 7.69 7.63 1xbcA1 VAL 478 H -0.06 0.48 -0.16 -0.55 8.24 7.95 1xbcA1 VAL 478 HA -0.04 0.05 0.46 -0.75 4.13 3.84 1xbcA1 VAL 478 HB 0.30 0.17 0.09 -0.04 2.12 2.64 1xbcA1 VAL 478 HG13 0.15 -0.03 -0.13 -0.04 0.97 0.92 1xbcA1 VAL 478 HG23 0.03 0.06 -0.06 -0.04 0.95 0.94 1xbcA1 SER 479 H -0.09 0.48 -0.29 -0.55 8.46 8.01 1xbcA1 SER 479 HA -0.58 -0.03 0.39 -0.75 4.49 3.52 1xbcA1 SER 479 HB2 -0.22 -0.10 -0.00 -0.04 3.95 3.59 1xbcA1 SER 479 HB3 -0.35 0.07 0.05 -0.04 3.93 3.66 1xbcA1 MET 480 H -0.35 0.50 -0.19 -0.55 8.47 7.89 1xbcA1 MET 480 HA -0.12 0.01 0.58 -0.75 4.52 4.24 1xbcA1 MET 480 HB2 -0.55 0.18 0.20 -0.04 2.15 1.94 1xbcA1 MET 480 HB3 -0.11 -0.05 0.02 -0.04 2.03 1.85 1xbcA1 MET 480 HG2 -0.21 -0.07 0.04 -0.04 2.63 2.35 1xbcA1 MET 480 HG3 -0.78 0.23 0.06 -0.04 2.56 2.03 1xbcA1 MET 480 HE3 -0.84 0.01 -0.06 -0.04 2.10 1.16 1xbcA1 GLY 481 H -0.13 0.56 -0.07 -0.55 8.43 8.25 1xbcA1 GLY 481 HA2 0.12 -0.03 0.42 -0.51 4.01 4.01 1xbcA1 GLY 481 HA3 0.05 0.18 0.30 -0.51 4.01 4.03 1xbcA1 MET 482 H -0.29 0.67 -0.08 -0.55 8.47 8.23 1xbcA1 MET 482 HA -0.28 0.02 0.48 -0.75 4.52 3.98 1xbcA1 MET 482 HB2 -1.21 0.09 0.10 -0.04 2.15 1.09 1xbcA1 MET 482 HB3 -2.28 -0.09 -0.00 -0.04 2.03 -0.39 1xbcA1 MET 482 HG2 -0.35 0.25 0.01 -0.04 2.63 2.50 1xbcA1 MET 482 HG3 -0.52 -0.03 -0.05 -0.04 2.56 1.91 1xbcA1 MET 482 HE3 -0.04 -0.03 0.02 -0.04 2.10 2.01 1xbcA1 LYS 483 H -0.24 0.54 -0.30 -0.55 8.42 7.87 1xbcA1 LYS 483 HA 0.03 -0.14 0.49 -0.75 4.32 3.95 1xbcA1 LYS 483 HB2 -0.03 0.19 0.13 -0.04 1.87 2.12 1xbcA1 LYS 483 HB3 0.00 0.18 0.17 -0.04 1.79 2.11 1xbcA1 LYS 483 HG2 0.06 -0.00 -0.09 -0.04 1.46 1.39 1xbcA1 LYS 483 HG3 0.07 -0.19 -0.11 -0.04 1.46 1.19 1xbcA1 LYS 483 HD2 0.03 0.02 0.01 -0.04 1.69 1.72 1xbcA1 LYS 483 HD3 0.05 0.05 -0.00 -0.04 1.68 1.74 1xbcA1 LYS 483 HE2 0.05 0.02 -0.00 -0.04 2.99 3.02 1xbcA1 LYS 483 HE3 0.05 -0.15 0.06 -0.04 2.99 2.92 1xbcA1 TYR 484 H 0.11 0.49 -0.21 -0.55 8.29 8.13 1xbcA1 TYR 484 HA 0.02 0.02 0.45 -0.75 4.56 4.29 1xbcA1 TYR 484 HB2 0.01 -0.01 0.11 -0.04 3.06 3.13 1xbcA1 TYR 484 HB3 0.00 0.16 0.17 -0.04 2.98 3.27 1xbcA1 TYR 484 HD2 0.00 -0.00 -0.07 -0.04 7.15 7.04 1xbcA1 TYR 484 HE2 -0.06 -0.00 -0.07 -0.04 6.85 6.68 1xbcA1 LEU 485 H 0.06 0.49 -0.07 -0.55 8.37 8.30 1xbcA1 LEU 485 HA -0.14 0.07 0.42 -0.75 4.35 3.95 1xbcA1 LEU 485 HB2 0.02 0.03 0.18 -0.04 1.64 1.82 1xbcA1 LEU 485 HB3 0.09 0.06 -0.04 -0.04 1.64 1.70 1xbcA1 LEU 485 HG 0.21 -0.01 -0.14 -0.04 1.64 1.66 1xbcA1 LEU 485 HD13 0.15 0.02 -0.11 -0.04 0.93 0.96 1xbcA1 LEU 485 HD23 0.26 -0.02 -0.13 -0.04 0.89 0.96 1xbcA1 GLU 486 H -0.00 0.58 -0.15 -0.55 8.60 8.49 1xbcA1 GLU 486 HA 0.09 0.01 0.52 -0.75 4.29 4.16 1xbcA1 GLU 486 HB2 0.24 0.00 0.21 -0.04 2.09 2.50 1xbcA1 GLU 486 HB3 0.10 0.16 0.25 -0.04 1.99 2.46 1xbcA1 GLU 486 HG2 0.08 0.09 -0.13 -0.04 2.34 2.34 1xbcA1 GLU 486 HG3 0.13 -0.07 0.11 -0.04 2.34 2.47 1xbcA1 GLU 487 H -0.01 0.57 -0.05 -0.55 8.60 8.56 1xbcA1 GLU 487 HA 0.00 -0.03 0.49 -0.75 4.29 4.00 1xbcA1 GLU 487 HB2 -0.07 0.15 0.20 -0.04 2.09 2.33 1xbcA1 GLU 487 HB3 -0.01 -0.03 0.06 -0.04 1.99 1.97 1xbcA1 GLU 487 HG2 0.03 -0.07 0.07 -0.04 2.34 2.33 1xbcA1 GLU 487 HG3 0.04 0.10 0.13 -0.04 2.34 2.56 1xbcA1 SER 488 H -0.17 0.40 -0.35 -0.55 8.46 7.78 1xbcA1 SER 488 HA -0.05 0.06 0.52 -0.75 4.49 4.28 1xbcA1 SER 488 HB2 -0.04 -0.00 0.08 -0.04 3.95 3.95 1xbcA1 SER 488 HB3 0.11 -0.03 0.09 -0.04 3.93 4.06 1xbcA1 ASN 489 H 0.00 0.34 -0.56 -0.55 8.53 7.77 1xbcA1 ASN 489 HA -0.01 -0.02 0.34 -0.75 4.76 4.32 1xbcA1 ASN 489 HB2 -0.14 0.15 0.05 -0.04 2.88 2.90 1xbcA1 ASN 489 HB3 -0.11 -0.09 0.20 -0.04 2.79 2.75 1xbcA1 ASN 489 HD21 -0.00 -0.08 0.04 -0.04 7.03 6.95 1xbcA1 ASN 489 HD22 -0.00 -0.06 0.10 -0.04 7.74 7.74 1xbcA1 PHE 490 H 0.18 0.58 -0.03 -0.55 8.34 8.52 1xbcA1 PHE 490 HA -0.01 0.23 1.01 -0.75 4.62 5.10 1xbcA1 PHE 490 HB2 -0.01 -0.04 -0.01 -0.04 3.15 3.05 1xbcA1 PHE 490 HB3 0.04 -0.05 -0.18 -0.04 3.06 2.83 1xbcA1 PHE 490 HD2 -0.07 -0.04 -0.31 -0.04 7.28 6.82 1xbcA1 PHE 490 HE2 -0.07 -0.02 -0.04 -0.04 7.38 7.21 1xbcA1 PHE 490 HZ -0.05 -0.01 0.00 -0.04 7.32 7.22 1xbcA1 VAL 491 H 0.07 0.65 0.19 -0.55 8.24 8.60 1xbcA1 VAL 491 HA 0.15 0.08 0.85 -0.75 4.13 4.46 1xbcA1 VAL 491 HB 0.11 -0.09 -0.18 -0.04 2.12 1.92 1xbcA1 VAL 491 HG13 0.12 0.02 -0.39 -0.04 0.97 0.68 1xbcA1 VAL 491 HG23 0.00 0.05 -0.06 -0.04 0.95 0.90 1xbcA1 HIS 492 H 0.21 0.09 0.05 -0.55 8.41 8.20 1xbcA1 HIS 492 HA -0.01 0.17 0.35 -0.75 4.63 4.38 1xbcA1 HIS 492 HB2 -0.03 0.08 0.00 -0.04 3.26 3.28 1xbcA1 HIS 492 HB3 0.01 -0.13 0.09 -0.04 3.20 3.13 1xbcA1 HIS 492 HD2 -0.54 0.01 -0.15 -0.04 6.97 6.25 1xbcA1 HIS 492 HE1 -0.28 0.21 -0.03 -0.04 7.75 7.61 1xbcA1 ARG 493 H 0.17 0.03 -0.03 -0.55 8.46 8.08 1xbcA1 ARG 493 HA 0.05 -0.02 0.19 -0.75 4.34 3.81 1xbcA1 ARG 493 HB2 -0.20 0.29 -0.34 -0.04 1.90 1.61 1xbcA1 ARG 493 HB3 -0.37 -0.02 0.03 -0.04 1.80 1.40 1xbcA1 ARG 493 HG2 -0.25 -0.11 -0.17 -0.04 1.67 1.10 1xbcA1 ARG 493 HG3 -0.12 -0.09 -0.67 -0.04 1.67 0.75 1xbcA1 ARG 493 HD2 -0.33 -0.08 -0.15 -0.04 3.22 2.63 1xbcA1 ARG 493 HD3 -0.40 0.43 -0.13 -0.04 3.22 3.08 1xbcA1 ASP 494 H 0.48 0.03 -0.59 -0.55 8.40 7.77 1xbcA1 ASP 494 HA 0.08 0.14 0.45 -0.75 4.63 4.55 1xbcA1 ASP 494 HB2 -0.04 0.02 -0.26 -0.04 2.71 2.40 1xbcA1 ASP 494 HB3 0.02 0.13 0.11 -0.04 2.70 2.92 1xbcA1 LEU 495 H 0.18 0.10 -0.07 -0.55 8.37 8.02 1xbcA1 LEU 495 HA -0.26 0.16 0.57 -0.75 4.35 4.06 1xbcA1 LEU 495 HB2 -0.13 -0.09 0.04 -0.04 1.64 1.41 1xbcA1 LEU 495 HB3 0.19 0.01 0.12 -0.04 1.64 1.92 1xbcA1 LEU 495 HG 0.14 0.02 -0.32 -0.04 1.64 1.44 1xbcA1 LEU 495 HD13 -0.23 0.01 -0.07 -0.04 0.93 0.60 1xbcA1 LEU 495 HD23 0.31 0.01 -0.06 -0.04 0.89 1.11 1xbcA1 ALA 496 H -0.15 0.35 0.23 -0.55 8.40 8.29 1xbcA1 ALA 496 HA 0.07 0.20 0.67 -0.75 4.34 4.52 1xbcA1 ALA 496 HB3 -0.91 0.03 -0.11 -0.04 1.41 0.38 1xbcA1 ALA 497 H 0.22 0.26 0.12 -0.55 8.40 8.45 1xbcA1 ALA 497 HA 0.03 0.11 0.41 -0.75 4.34 4.13 1xbcA1 ALA 497 HB3 0.12 0.05 0.05 -0.04 1.41 1.59 1xbcA1 ARG 498 H -0.04 0.11 -0.24 -0.55 8.46 7.74 1xbcA1 ARG 498 HA -0.00 -0.01 0.42 -0.75 4.34 4.00 1xbcA1 ARG 498 HB2 -0.04 0.06 0.07 -0.04 1.90 1.95 1xbcA1 ARG 498 HB3 -0.03 0.01 0.06 -0.04 1.80 1.81 1xbcA1 ARG 498 HG2 -0.28 -0.11 -0.07 -0.04 1.67 1.16 1xbcA1 ARG 498 HG3 -0.15 0.09 -0.26 -0.04 1.67 1.31 1xbcA1 ARG 498 HD2 -0.10 0.02 -0.05 -0.04 3.22 3.05 1xbcA1 ARG 498 HD3 -0.17 0.01 -0.04 -0.04 3.22 2.99 1xbcA1 ASN 499 H -0.09 0.39 -0.43 -0.55 8.53 7.86 1xbcA1 ASN 499 HA -0.04 0.15 0.74 -0.75 4.76 4.86 1xbcA1 ASN 499 HB2 -0.11 -0.02 0.16 -0.04 2.88 2.88 1xbcA1 ASN 499 HB3 -0.05 0.11 0.10 -0.04 2.79 2.92 1xbcA1 ASN 499 HD21 -0.13 -0.09 -0.02 -0.04 7.03 6.75 1xbcA1 ASN 499 HD22 -0.12 0.42 0.12 -0.04 7.74 8.12 1xbcA1 VAL 500 H -0.04 0.28 -0.12 -0.55 8.24 7.80 1xbcA1 VAL 500 HA -0.04 0.20 0.93 -0.75 4.13 4.47 1xbcA1 VAL 500 HB -0.02 -0.01 0.17 -0.04 2.12 2.22 1xbcA1 VAL 500 HG13 -0.03 -0.00 -0.24 -0.04 0.97 0.65 1xbcA1 VAL 500 HG23 -0.03 0.01 -0.11 -0.04 0.95 0.78 1xbcA1 LEU 501 H -0.04 0.81 0.27 -0.55 8.37 8.86 1xbcA1 LEU 501 HA -0.05 0.24 0.64 -0.75 4.35 4.42 1xbcA1 LEU 501 HB2 -0.06 -0.00 -0.08 -0.04 1.64 1.46 1xbcA1 LEU 501 HB3 -0.06 0.03 -0.15 -0.04 1.64 1.42 1xbcA1 LEU 501 HG -0.03 -0.01 -0.42 -0.04 1.64 1.14 1xbcA1 LEU 501 HD13 -0.02 -0.01 -0.13 -0.04 0.93 0.73 1xbcA1 LEU 501 HD23 -0.02 0.02 -0.27 -0.04 0.89 0.57 1xbcA1 LEU 502 H -0.10 0.61 0.07 -0.55 8.37 8.40 1xbcA1 LEU 502 HA -0.14 0.18 0.85 -0.75 4.35 4.49 1xbcA1 LEU 502 HB2 -0.26 0.02 -0.13 -0.04 1.64 1.23 1xbcA1 LEU 502 HB3 -0.29 0.10 -0.22 -0.04 1.64 1.19 1xbcA1 LEU 502 HG -0.20 0.07 -0.21 -0.04 1.64 1.26 1xbcA1 LEU 502 HD13 -0.71 0.01 -0.14 -0.04 0.93 0.05 1xbcA1 LEU 502 HD23 -0.13 -0.02 -0.32 -0.04 0.89 0.38 1xbcA1 VAL 503 H -0.22 0.64 0.34 -0.55 8.24 8.44 1xbcA1 VAL 503 HA -0.12 -0.10 0.77 -0.75 4.13 3.93 1xbcA1 VAL 503 HB -0.45 0.01 0.13 -0.04 2.12 1.77 1xbcA1 VAL 503 HG13 -0.05 -0.00 -0.04 -0.04 0.97 0.84 1xbcA1 VAL 503 HG23 -0.42 0.03 -0.04 -0.04 0.95 0.47 1xbcA1 THR 504 H 0.01 0.28 0.23 -0.55 8.28 8.24 1xbcA1 THR 504 HA -0.01 0.24 0.51 -0.75 4.39 4.38 1xbcA1 THR 504 HB 0.10 -0.00 0.16 -0.04 4.32 4.54 1xbcA1 THR 504 HG23 0.12 0.05 -0.15 -0.04 1.22 1.20 1xbcA1 GLN 505 H -0.00 0.20 0.09 -0.55 8.47 8.22 1xbcA1 GLN 505 HA -0.33 0.14 0.39 -0.75 4.36 3.80 1xbcA1 GLN 505 HB2 0.01 0.02 0.10 -0.04 2.15 2.24 1xbcA1 GLN 505 HB3 -0.20 -0.00 0.01 -0.04 2.02 1.79 1xbcA1 GLN 505 HG2 -0.23 -0.00 0.06 -0.04 2.40 2.19 1xbcA1 GLN 505 HG3 0.17 0.05 0.04 -0.04 2.39 2.61 1xbcA1 GLN 505 HE21 0.09 0.01 -0.01 -0.04 6.97 7.02 1xbcA1 GLN 505 HE22 -0.08 -0.04 -0.00 -0.04 7.69 7.53 1xbcA1 HIS 506 H 0.10 -0.04 -0.51 -0.55 8.41 7.42 1xbcA1 HIS 506 HA 0.03 0.25 0.78 -0.75 4.63 4.94 1xbcA1 HIS 506 HB2 0.06 -0.01 -0.00 -0.04 3.26 3.26 1xbcA1 HIS 506 HB3 0.05 0.04 0.12 -0.04 3.20 3.38 1xbcA1 HIS 506 HD2 0.05 -0.05 -0.08 -0.04 6.97 6.84 1xbcA1 HIS 506 HE1 0.07 -0.02 -0.04 -0.04 7.75 7.72 1xbcA1 TYR 507 H 0.09 0.46 -0.31 -0.55 8.29 7.97 1xbcA1 TYR 507 HA 0.07 0.18 0.74 -0.75 4.56 4.79 1xbcA1 TYR 507 HB2 0.06 0.07 -0.24 -0.04 3.06 2.91 1xbcA1 TYR 507 HB3 0.01 -0.31 0.13 -0.04 2.98 2.77 1xbcA1 TYR 507 HD2 0.08 -0.02 -0.03 -0.04 7.15 7.13 1xbcA1 TYR 507 HE2 -0.08 0.06 -0.05 -0.04 6.85 6.74 1xbcA1 ALA 508 H 0.27 0.20 0.09 -0.55 8.40 8.41 1xbcA1 ALA 508 HA -0.07 0.26 1.02 -0.75 4.34 4.80 1xbcA1 ALA 508 HB3 -0.01 0.00 -0.07 -0.04 1.41 1.29 1xbcA1 LYS 509 H -0.08 0.77 0.30 -0.55 8.42 8.87 1xbcA1 LYS 509 HA 0.07 0.22 0.62 -0.75 4.32 4.47 1xbcA1 LYS 509 HB2 -0.11 -0.05 -0.16 -0.04 1.87 1.51 1xbcA1 LYS 509 HB3 -0.03 -0.03 -0.49 -0.04 1.79 1.20 1xbcA1 LYS 509 HG2 -0.10 0.15 -0.17 -0.04 1.46 1.30 1xbcA1 LYS 509 HG3 -0.39 -0.09 -0.48 -0.04 1.46 0.47 1xbcA1 LYS 509 HD2 -0.27 -0.09 -0.22 -0.04 1.69 1.07 1xbcA1 LYS 509 HD3 -0.13 -0.02 -0.32 -0.04 1.68 1.17 1xbcA1 LYS 509 HE2 -0.38 0.10 -0.03 -0.04 2.99 2.64 1xbcA1 LYS 509 HE3 -0.26 -0.08 -0.06 -0.04 2.99 2.54 1xbcA1 ILE 510 H 0.07 0.69 0.23 -0.55 8.25 8.69 1xbcA1 ILE 510 HA -0.04 0.07 0.77 -0.75 4.18 4.23 1xbcA1 ILE 510 HB 0.11 0.00 0.19 -0.04 1.89 2.16 1xbcA1 ILE 510 HG12 -0.10 -0.05 0.01 -0.04 1.49 1.32 1xbcA1 ILE 510 HG13 -0.00 -0.02 0.04 -0.04 1.21 1.19 1xbcA1 ILE 510 HG23 -0.26 -0.00 -0.12 -0.04 0.93 0.51 1xbcA1 ILE 510 HD13 -0.04 0.05 0.02 -0.04 0.88 0.86 1xbcA1 SER 511 H -0.04 0.61 0.35 -0.55 8.46 8.83 1xbcA1 SER 511 HA 0.23 0.14 0.79 -0.75 4.49 4.90 1xbcA1 SER 511 HB2 0.04 0.00 0.12 -0.04 3.95 4.07 1xbcA1 SER 511 HB3 0.02 0.00 -0.19 -0.04 3.93 3.73 1xbcA1 ASP 512 H 0.04 0.11 0.09 -0.55 8.40 8.09 1xbcA1 ASP 512 HA -0.05 -0.04 0.37 -0.75 4.63 4.16 1xbcA1 ASP 512 HB2 -0.03 0.02 -0.05 -0.04 2.71 2.60 1xbcA1 ASP 512 HB3 -0.05 0.18 0.20 -0.04 2.70 2.99 1xbcA1 PHE 513 H 0.14 0.14 -0.01 -0.55 8.34 8.06 1xbcA1 PHE 513 HA -0.38 0.23 0.65 -0.75 4.62 4.36 1xbcA1 PHE 513 HB2 -0.15 0.02 0.03 -0.04 3.15 3.01 1xbcA1 PHE 513 HB3 -0.18 0.05 0.12 -0.04 3.06 3.01 1xbcA1 PHE 513 HD2 -0.13 -0.07 -0.16 -0.04 7.28 6.88 1xbcA1 PHE 513 HE2 0.01 0.05 -0.15 -0.04 7.38 7.24 1xbcA1 PHE 513 HZ 0.05 -0.02 -0.16 -0.04 7.32 7.15 1xbcA1 GLY 514 H -0.11 0.09 -0.51 -0.55 8.43 7.36 1xbcA1 GLY 514 HA2 -0.07 0.08 0.26 -0.51 4.01 3.77 1xbcA1 GLY 514 HA3 -0.07 -0.02 0.21 -0.51 4.01 3.62 1xbcA1 LEU 515 H -0.15 0.10 -0.24 -0.55 8.37 7.54 1xbcA1 LEU 515 HA -0.07 0.18 0.80 -0.75 4.35 4.51 1xbcA1 LEU 515 HB2 -0.11 0.05 -0.11 -0.04 1.64 1.43 1xbcA1 LEU 515 HB3 -0.11 -0.01 0.06 -0.04 1.64 1.54 1xbcA1 LEU 515 HG -0.02 -0.14 -0.15 -0.04 1.64 1.29 1xbcA1 LEU 515 HD13 0.04 0.02 0.00 -0.04 0.93 0.95 1xbcA1 LEU 515 HD23 0.08 0.02 -0.11 -0.04 0.89 0.84 1xbcA1 SER 516 H -0.13 0.08 -0.39 -0.55 8.46 7.47 1xbcA1 SER 516 HA -0.12 0.21 0.35 -0.75 4.49 4.17 1xbcA1 SER 516 HB2 0.07 0.09 0.04 -0.04 3.95 4.11 1xbcA1 SER 516 HB3 0.13 -0.02 -0.06 -0.04 3.93 3.95 1xbcA1 LYS 517 H -0.03 0.49 0.25 -0.55 8.42 8.58 1xbcA1 LYS 517 HA -0.14 0.15 0.82 -0.75 4.32 4.40 1xbcA1 LYS 517 HB2 -0.32 -0.12 -0.03 -0.04 1.87 1.36 1xbcA1 LYS 517 HB3 -0.42 0.05 -0.10 -0.04 1.79 1.27 1xbcA1 LYS 517 HG2 -0.51 0.20 -0.42 -0.04 1.46 0.70 1xbcA1 LYS 517 HG3 -1.67 -0.09 -0.14 -0.04 1.46 -0.48 1xbcA1 LYS 517 HD2 -0.86 -0.07 -0.06 -0.04 1.69 0.65 1xbcA1 LYS 517 HD3 -0.33 0.05 0.02 -0.04 1.68 1.38 1xbcA1 LYS 517 HE2 -0.24 0.19 -0.24 -0.04 2.99 2.66 1xbcA1 LYS 517 HE3 -0.39 -0.07 -0.10 -0.04 2.99 2.39 1xbcA1 ALA 518 H -0.10 0.16 0.10 -0.55 8.40 8.01 1xbcA1 ALA 518 HA -0.86 0.18 0.88 -0.75 4.34 3.79 1xbcA1 ALA 518 HB3 -0.38 0.02 0.08 -0.04 1.41 1.09 1xbcA1 LEU 519 H -0.33 0.77 0.32 -0.55 8.37 8.58 1xbcA1 LEU 519 HA -0.06 -0.08 0.35 -0.75 4.35 3.81 1xbcA1 LEU 519 HB2 -0.12 0.13 0.14 -0.04 1.64 1.75 1xbcA1 LEU 519 HB3 -0.06 0.22 0.01 -0.04 1.64 1.77 1xbcA1 LEU 519 HG -0.04 -0.02 -0.22 -0.04 1.64 1.32 1xbcA1 LEU 519 HD13 0.02 -0.04 -0.12 -0.04 0.93 0.75 1xbcA1 LEU 519 HD23 0.06 -0.02 -0.38 -0.04 0.89 0.51 1xbcA1 ARG 520 H -0.05 0.06 0.18 -0.55 8.46 8.09 1xbcA1 ARG 520 HA -0.07 0.08 0.59 -0.75 4.34 4.19 1xbcA1 ARG 520 HB2 -0.08 0.00 0.17 -0.04 1.90 1.95 1xbcA1 ARG 520 HB3 -0.06 -0.14 0.06 -0.04 1.80 1.62 1xbcA1 ARG 520 HG2 -0.03 0.02 0.10 -0.04 1.67 1.71 1xbcA1 ARG 520 HG3 -0.02 0.07 0.11 -0.04 1.67 1.79 1xbcA1 ARG 520 HD2 -0.02 0.02 0.05 -0.04 3.22 3.22 1xbcA1 ARG 520 HD3 -0.05 0.02 0.07 -0.04 3.22 3.21 1xbcA1 ALA 521 H -0.05 0.12 0.19 -0.55 8.40 8.11 1xbcA1 ALA 521 HA -0.05 0.18 0.36 -0.75 4.34 4.07 1xbcA1 ALA 521 HB3 -0.03 0.00 0.11 -0.04 1.41 1.45 1xbcA1 ASP 522 H -0.05 -0.01 -0.37 -0.55 8.40 7.42 1xbcA1 ASP 522 HA -0.03 0.22 0.75 -0.75 4.63 4.82 1xbcA1 ASP 522 HB2 -0.03 0.00 0.14 -0.04 2.71 2.78 1xbcA1 ASP 522 HB3 -0.03 -0.00 -0.00 -0.04 2.70 2.63 1xbcA1 GLU 523 H -0.07 0.60 -0.22 -0.55 8.60 8.36 1xbcA1 GLU 523 HA -0.09 0.12 0.94 -0.75 4.29 4.50 1xbcA1 ASN 524 H 0.01 0.12 0.14 -0.55 8.53 8.26 1xbcA1 ASN 524 HA 0.01 0.30 0.92 -0.75 4.76 5.25 1xbcA1 ASN 524 HB2 0.06 -0.10 0.19 -0.04 2.88 2.99 1xbcA1 ASN 524 HB3 0.03 0.09 0.06 -0.04 2.79 2.93 1xbcA1 ASN 524 HD21 0.05 0.01 -0.00 -0.04 7.03 7.05 1xbcA1 ASN 524 HD22 0.04 0.01 0.01 -0.04 7.74 7.76 1xbcA1 TYR 525 H -0.17 0.12 -0.05 -0.55 8.29 7.64 1xbcA1 TYR 525 HA 0.07 0.24 0.76 -0.75 4.56 4.88 1xbcA1 TYR 525 HB2 0.03 -0.02 -0.18 -0.04 3.06 2.86 1xbcA1 TYR 525 HB3 0.00 -0.05 -0.25 -0.04 2.98 2.64 1xbcA1 TYR 525 HD2 0.00 -0.02 -0.30 -0.04 7.15 6.80 1xbcA1 TYR 525 HE2 -0.02 0.04 -0.07 -0.04 6.85 6.76 1xbcA1 TYR 526 H 0.36 0.76 0.31 -0.55 8.29 9.18 1xbcA1 TYR 526 HA 0.00 0.13 0.88 -0.75 4.56 4.82 1xbcA1 TYR 526 HB2 0.02 0.02 -0.04 -0.04 3.06 3.02 1xbcA1 TYR 526 HB3 0.11 -0.01 0.11 -0.04 2.98 3.15 1xbcA1 TYR 526 HD2 0.02 -0.05 -0.11 -0.04 7.15 6.98 1xbcA1 TYR 526 HE2 0.02 -0.03 -0.10 -0.04 6.85 6.70 1xbcA1 LYS 527 H -0.32 0.17 0.10 -0.55 8.42 7.82 1xbcA1 LYS 527 HA 0.13 0.33 1.02 -0.75 4.32 5.04 1xbcA1 LYS 527 HB2 0.28 -0.07 -0.01 -0.04 1.87 2.03 1xbcA1 LYS 527 HB3 -0.02 -0.07 0.14 -0.04 1.79 1.80 1xbcA1 LYS 527 HG2 0.08 -0.11 -0.03 -0.04 1.46 1.36 1xbcA1 LYS 527 HG3 0.08 0.20 -0.26 -0.04 1.46 1.45 1xbcA1 LYS 527 HD2 0.19 0.22 0.05 -0.04 1.69 2.10 1xbcA1 LYS 527 HD3 0.15 -0.15 -0.03 -0.04 1.68 1.61 1xbcA1 LYS 527 HE2 0.07 0.06 0.03 -0.04 2.99 3.11 1xbcA1 LYS 527 HE3 0.08 -0.14 -0.01 -0.04 2.99 2.88 1xbcA1 ALA 528 H 0.29 0.57 0.30 -0.55 8.40 9.01 1xbcA1 ALA 528 HA 0.04 0.05 0.64 -0.75 4.34 4.32 1xbcA1 ALA 528 HB3 0.58 -0.00 0.01 -0.04 1.41 1.96 1xbcA1 GLN 529 H 0.18 0.11 0.05 -0.55 8.47 8.26 1xbcA1 GLN 529 HA 0.24 0.23 0.84 -0.75 4.36 4.92 1xbcA1 GLN 529 HB2 0.08 -0.06 0.17 -0.04 2.15 2.30 1xbcA1 GLN 529 HB3 0.08 -0.02 0.07 -0.04 2.02 2.11 1xbcA1 GLN 529 HG2 0.06 -0.03 -0.02 -0.04 2.40 2.37 1xbcA1 GLN 529 HG3 0.10 0.19 -0.23 -0.04 2.39 2.41 1xbcA1 GLN 529 HE21 0.02 -0.01 -0.02 -0.04 6.97 6.92 1xbcA1 GLN 529 HE22 0.03 -0.02 -0.03 -0.04 7.69 7.63 1xbcA1 THR 530 H 0.06 0.09 0.16 -0.55 8.28 8.04 1xbcA1 THR 530 HA -0.12 0.14 0.73 -0.75 4.39 4.38 1xbcA1 HIS 531 H -0.54 0.24 0.19 -0.55 8.41 7.76 1xbcA1 HIS 531 HA -0.17 0.13 0.73 -0.75 4.63 4.56 1xbcA1 HIS 531 HB2 -1.42 -0.05 -0.06 -0.04 3.26 1.69 1xbcA1 HIS 531 HB3 -0.70 0.07 -0.30 -0.04 3.20 2.22 1xbcA1 HIS 531 HD2 -0.77 0.20 -0.13 -0.04 6.97 6.23 1xbcA1 HIS 531 HE1 -0.30 -0.04 -0.03 -0.04 7.75 7.34 1xbcA1 GLY 532 H -0.09 0.13 -0.07 -0.55 8.43 7.86 1xbcA1 GLY 532 HA2 -0.09 0.21 0.80 -0.51 4.01 4.42 1xbcA1 GLY 532 HA3 -0.02 -0.04 0.36 -0.51 4.01 3.80 1xbcA1 LYS 533 H 0.07 0.12 0.10 -0.55 8.42 8.16 1xbcA1 LYS 533 HA 0.09 0.08 0.47 -0.75 4.32 4.21 1xbcA1 TRP 534 H 0.22 0.25 0.26 -0.55 7.97 8.15 1xbcA1 TRP 534 HA -0.06 0.27 0.89 -0.75 4.62 4.97 1xbcA1 TRP 534 HB2 -0.03 0.03 0.09 -0.04 3.23 3.28 1xbcA1 TRP 534 HB3 -0.07 -0.03 -0.11 -0.04 3.23 2.97 1xbcA1 TRP 534 HD1 0.05 0.18 -0.44 -0.04 7.22 6.97 1xbcA1 TRP 534 HE1 0.03 0.01 -0.10 -0.04 10.20 10.10 1xbcA1 TRP 534 HE3 -0.05 -0.05 -0.10 -0.04 7.59 7.35 1xbcA1 TRP 534 HZ2 0.03 -0.01 -0.11 -0.04 7.44 7.31 1xbcA1 TRP 534 HZ3 -0.38 0.14 -0.04 -0.04 7.13 6.80 1xbcA1 TRP 534 HH2 -0.34 0.04 -0.06 -0.04 7.19 6.79 1xbcA1 PRO 535 HA 0.05 0.07 0.52 -0.51 4.44 4.58 1xbcA1 PRO 535 HB2 -0.03 -0.03 0.10 -0.04 2.28 2.27 1xbcA1 PRO 535 HB3 -0.16 0.04 0.03 -0.04 2.02 1.89 1xbcA1 PRO 535 HG2 -0.43 0.04 0.02 -0.04 2.03 1.61 1xbcA1 PRO 535 HG3 -0.17 0.06 0.05 -0.04 2.03 1.93 1xbcA1 PRO 535 HD2 -0.57 0.15 0.13 -0.04 3.68 3.35 1xbcA1 PRO 535 HD3 -0.05 0.23 0.12 -0.04 3.65 3.91 1xbcA1 VAL 536 H 0.04 0.44 0.16 -0.55 8.24 8.32 1xbcA1 VAL 536 HA -0.05 0.06 0.15 -0.75 4.13 3.54 1xbcA1 VAL 536 HB 0.04 -0.05 0.15 -0.04 2.12 2.22 1xbcA1 VAL 536 HG13 -0.01 0.01 -0.13 -0.04 0.97 0.80 1xbcA1 VAL 536 HG23 0.14 0.06 0.03 -0.04 0.95 1.14 1xbcA1 LYS 537 H 0.14 0.07 -0.17 -0.55 8.42 7.90 1xbcA1 LYS 537 HA -0.19 0.10 0.33 -0.75 4.32 3.81 1xbcA1 LYS 537 HB2 -0.12 -0.04 -0.03 -0.04 1.87 1.64 1xbcA1 LYS 537 HB3 -0.31 0.04 -0.03 -0.04 1.79 1.45 1xbcA1 LYS 537 HG2 -0.23 0.03 -0.06 -0.04 1.46 1.16 1xbcA1 LYS 537 HG3 -0.06 -0.14 -0.02 -0.04 1.46 1.19 1xbcA1 LYS 537 HD2 0.08 -0.09 -0.02 -0.04 1.69 1.61 1xbcA1 LYS 537 HD3 -0.04 0.16 -0.07 -0.04 1.68 1.69 1xbcA1 LYS 537 HE2 0.01 0.04 -0.01 -0.04 2.99 2.98 1xbcA1 LYS 537 HE3 -0.02 -0.12 -0.10 -0.04 2.99 2.71 1xbcA1 TRP 538 H 0.46 0.39 -0.45 -0.55 7.97 7.83 1xbcA1 TRP 538 HA 0.31 0.18 0.84 -0.75 4.62 5.20 1xbcA1 TRP 538 HB2 0.06 0.10 0.00 -0.04 3.23 3.35 1xbcA1 TRP 538 HB3 0.24 -0.04 0.07 -0.04 3.23 3.47 1xbcA1 TRP 538 HD1 0.19 0.19 0.15 -0.04 7.22 7.71 1xbcA1 TRP 538 HE1 0.13 -0.12 -0.04 -0.04 10.20 10.12 1xbcA1 TRP 538 HE3 0.02 -0.00 -0.18 -0.04 7.59 7.38 1xbcA1 TRP 538 HZ2 0.11 -0.01 -0.02 -0.04 7.44 7.47 1xbcA1 TRP 538 HZ3 0.04 -0.02 -0.07 -0.04 7.13 7.03 1xbcA1 TRP 538 HH2 0.08 0.03 -0.03 -0.04 7.19 7.22 1xbcA1 TYR 539 H 0.24 0.56 -0.14 -0.55 8.29 8.40 1xbcA1 TYR 539 HA 0.04 0.04 0.60 -0.75 4.56 4.48 1xbcA1 TYR 539 HB2 -0.02 0.06 0.06 -0.04 3.06 3.13 1xbcA1 TYR 539 HB3 -0.18 -0.01 -0.10 -0.04 2.98 2.65 1xbcA1 TYR 539 HD2 -0.02 0.03 -0.35 -0.04 7.15 6.77 1xbcA1 TYR 539 HE2 -0.88 0.01 -0.16 -0.04 6.85 5.78 1xbcA1 ALA 540 H -0.30 0.05 0.19 -0.55 8.40 7.80 1xbcA1 ALA 540 HA -2.24 0.25 0.47 -0.75 4.34 2.06 1xbcA1 ALA 540 HB3 -0.39 0.01 0.20 -0.04 1.41 1.18 1xbcA1 PRO 541 HA -0.39 0.10 0.50 -0.51 4.44 4.14 1xbcA1 PRO 541 HB2 -0.78 0.02 0.09 -0.04 2.28 1.58 1xbcA1 PRO 541 HB3 -0.64 0.05 0.10 -0.04 2.02 1.48 1xbcA1 PRO 541 HG2 -1.09 0.14 0.14 -0.04 2.03 1.17 1xbcA1 PRO 541 HG3 -0.72 0.09 0.09 -0.04 2.03 1.44 1xbcA1 PRO 541 HD2 -0.88 0.13 0.24 -0.04 3.68 3.13 1xbcA1 PRO 541 HD3 -2.54 0.22 0.21 -0.04 3.65 1.50 1xbcA1 GLU 542 H -0.38 0.21 -0.07 -0.55 8.60 7.81 1xbcA1 GLU 542 HA 0.06 0.08 0.45 -0.75 4.29 4.13 1xbcA1 GLU 542 HB2 -0.22 0.02 0.08 -0.04 2.09 1.93 1xbcA1 GLU 542 HB3 -0.22 0.02 0.12 -0.04 1.99 1.87 1xbcA1 GLU 542 HG2 -0.32 0.17 -0.10 -0.04 2.34 2.05 1xbcA1 GLU 542 HG3 -0.21 -0.04 -0.05 -0.04 2.34 2.00 1xbcA1 CYS 543 H -0.41 0.18 -0.45 -0.55 8.50 7.28 1xbcA1 CYS 543 HA -0.79 0.05 0.43 -0.75 4.58 3.52 1xbcA1 CYS 543 HB2 -0.48 0.16 -0.04 -0.04 2.97 2.56 1xbcA1 CYS 543 HB3 -1.40 0.00 -0.09 -0.04 2.97 1.45 1xbcA1 ILE 544 H -0.18 0.37 -0.10 -0.55 8.25 7.79 1xbcA1 ILE 544 HA 0.23 0.06 0.44 -0.75 4.18 4.15 1xbcA1 ILE 544 HB -0.09 0.07 0.13 -0.04 1.89 1.96 1xbcA1 ILE 544 HG12 -0.10 0.21 -0.09 -0.04 1.49 1.47 1xbcA1 ILE 544 HG13 -0.06 0.02 -0.06 -0.04 1.21 1.06 1xbcA1 ILE 544 HG23 0.04 -0.02 -0.08 -0.04 0.93 0.83 1xbcA1 ILE 544 HD13 0.19 -0.02 -0.08 -0.04 0.88 0.92 1xbcA1 ASN 545 H -0.08 0.48 -0.05 -0.55 8.53 8.34 1xbcA1 ASN 545 HA -0.17 0.13 0.47 -0.75 4.76 4.44 1xbcA1 ASN 545 HB2 -0.18 0.01 0.05 -0.04 2.88 2.72 1xbcA1 ASN 545 HB3 -0.57 -0.02 0.01 -0.04 2.79 2.17 1xbcA1 ASN 545 HD21 0.01 -0.02 -0.00 -0.04 7.03 6.97 1xbcA1 ASN 545 HD22 -0.01 -0.04 -0.07 -0.04 7.74 7.58 1xbcA1 TYR 546 H 0.04 0.22 -0.14 -0.55 8.29 7.86 1xbcA1 TYR 546 HA -0.15 0.22 0.87 -0.75 4.56 4.75 1xbcA1 TYR 546 HB2 -0.16 0.09 0.11 -0.04 3.06 3.05 1xbcA1 TYR 546 HB3 -0.13 -0.02 0.11 -0.04 2.98 2.89 1xbcA1 TYR 546 HD2 -0.13 -0.01 0.01 -0.04 7.15 6.98 1xbcA1 TYR 546 HE2 -0.07 -0.01 -0.05 -0.04 6.85 6.68 1xbcA1 TYR 547 H 0.29 0.15 -0.23 -0.55 8.29 7.94 1xbcA1 TYR 547 HA 0.11 0.23 0.36 -0.75 4.56 4.50 1xbcA1 TYR 547 HB2 0.17 0.17 -0.01 -0.04 3.06 3.35 1xbcA1 TYR 547 HB3 0.42 -0.15 0.21 -0.04 2.98 3.42 1xbcA1 TYR 547 HD2 0.21 0.15 -0.09 -0.04 7.15 7.37 1xbcA1 TYR 547 HE2 0.12 0.06 -0.00 -0.04 6.85 6.99 1xbcA1 LYS 548 H -0.15 0.34 -0.16 -0.55 8.42 7.89 1xbcA1 LYS 548 HA 0.11 0.28 0.86 -0.75 4.32 4.81 1xbcA1 LYS 548 HB2 -0.18 0.01 -0.03 -0.04 1.87 1.62 1xbcA1 LYS 548 HB3 -0.25 -0.12 -0.18 -0.04 1.79 1.21 1xbcA1 LYS 548 HG2 -0.40 -0.05 -0.14 -0.04 1.46 0.82 1xbcA1 LYS 548 HG3 -0.04 0.27 -0.23 -0.04 1.46 1.42 1xbcA1 LYS 548 HD2 -0.26 0.07 -0.04 -0.04 1.69 1.42 1xbcA1 LYS 548 HD3 -0.37 -0.06 -0.04 -0.04 1.68 1.16 1xbcA1 LYS 548 HE2 -0.86 -0.08 -0.09 -0.04 2.99 1.92 1xbcA1 LYS 548 HE3 -1.68 0.01 -0.08 -0.04 2.99 1.20 1xbcA1 PHE 549 H 0.35 0.73 0.28 -0.55 8.34 9.16 1xbcA1 PHE 549 HA -0.08 0.05 0.95 -0.75 4.62 4.79 1xbcA1 PHE 549 HB2 0.14 0.06 0.13 -0.04 3.15 3.43 1xbcA1 PHE 549 HB3 -0.05 -0.05 -0.04 -0.04 3.06 2.88 1xbcA1 PHE 549 HD2 -0.19 0.08 -0.09 -0.04 7.28 7.04 1xbcA1 PHE 549 HE2 -1.14 0.02 -0.11 -0.04 7.38 6.11 1xbcA1 PHE 549 HZ -2.20 0.02 -0.13 -0.04 7.32 4.98 1xbcA1 SER 550 H 0.06 0.05 0.21 -0.55 8.46 8.24 1xbcA1 SER 550 HA 0.15 0.37 0.92 -0.75 4.49 5.18 1xbcA1 SER 550 HB2 0.09 0.14 0.29 -0.04 3.95 4.42 1xbcA1 SER 550 HB3 0.11 0.07 -0.02 -0.04 3.93 4.05 1xbcA1 SER 551 H 0.10 0.37 0.22 -0.55 8.46 8.60 1xbcA1 SER 551 HA 0.20 0.09 0.67 -0.75 4.49 4.69 1xbcA1 SER 551 HB2 0.11 0.06 0.21 -0.04 3.95 4.28 1xbcA1 SER 551 HB3 0.21 -0.05 0.12 -0.04 3.93 4.17 1xbcA1 LYS 552 H 0.05 0.13 -0.06 -0.55 8.42 7.98 1xbcA1 LYS 552 HA -0.07 0.20 0.59 -0.75 4.32 4.28 1xbcA1 LYS 552 HB2 0.00 -0.09 0.04 -0.04 1.87 1.78 1xbcA1 LYS 552 HB3 0.01 0.17 0.07 -0.04 1.79 1.99 1xbcA1 LYS 552 HG2 -0.02 -0.07 -0.01 -0.04 1.46 1.31 1xbcA1 LYS 552 HG3 0.01 -0.07 0.05 -0.04 1.46 1.40 1xbcA1 LYS 552 HD2 -0.01 -0.04 -0.03 -0.04 1.69 1.57 1xbcA1 LYS 552 HD3 -0.01 0.18 -0.01 -0.04 1.68 1.80 1xbcA1 LYS 552 HE2 -0.02 -0.09 -0.23 -0.04 2.99 2.60 1xbcA1 LYS 552 HE3 -0.00 -0.16 -0.03 -0.04 2.99 2.76 1xbcA1 SER 553 H 0.05 0.02 -0.29 -0.55 8.46 7.70 1xbcA1 SER 553 HA 0.05 0.13 0.68 -0.75 4.49 4.59 1xbcA1 SER 553 HB2 0.07 0.20 0.18 -0.04 3.95 4.36 1xbcA1 SER 553 HB3 -0.11 0.01 0.16 -0.04 3.93 3.95 1xbcA1 ASP 554 H 0.18 0.25 -0.23 -0.55 8.40 8.05 1xbcA1 ASP 554 HA 0.30 0.03 0.58 -0.75 4.63 4.79 1xbcA1 ASP 554 HB2 0.46 0.23 0.23 -0.04 2.71 3.59 1xbcA1 ASP 554 HB3 0.48 0.00 0.06 -0.04 2.70 3.21 1xbcA1 VAL 555 H -0.01 0.28 -0.19 -0.55 8.24 7.77 1xbcA1 VAL 555 HA -0.29 -0.03 0.47 -0.75 4.13 3.52 1xbcA1 VAL 555 HB -0.14 0.16 0.23 -0.04 2.12 2.32 1xbcA1 VAL 555 HG13 -0.16 0.07 -0.10 -0.04 0.97 0.74 1xbcA1 VAL 555 HG23 -1.11 0.05 -0.00 -0.04 0.95 -0.16 1xbcA1 TRP 556 H 0.32 0.33 -0.15 -0.55 7.97 7.92 1xbcA1 TRP 556 HA 0.25 0.27 0.43 -0.75 4.62 4.81 1xbcA1 TRP 556 HB2 0.10 0.08 0.18 -0.04 3.23 3.55 1xbcA1 TRP 556 HB3 0.13 0.01 0.18 -0.04 3.23 3.51 1xbcA1 TRP 556 HD1 0.23 0.15 -0.68 -0.04 7.22 6.88 1xbcA1 TRP 556 HE1 -0.06 0.05 -0.30 -0.04 10.20 9.84 1xbcA1 TRP 556 HE3 0.09 0.15 -0.04 -0.04 7.59 7.75 1xbcA1 TRP 556 HZ2 -0.18 -0.01 -0.06 -0.04 7.44 7.15 1xbcA1 TRP 556 HZ3 0.07 0.05 -0.48 -0.04 7.13 6.73 1xbcA1 TRP 556 HH2 0.03 0.02 -0.03 -0.04 7.19 7.17 1xbcA1 SER 557 H 0.52 0.31 -0.13 -0.55 8.46 8.61 1xbcA1 SER 557 HA 0.64 0.11 0.55 -0.75 4.49 5.03 1xbcA1 SER 557 HB2 0.41 -0.03 0.20 -0.04 3.95 4.49 1xbcA1 SER 557 HB3 0.50 0.15 0.18 -0.04 3.93 4.72 1xbcA1 PHE 558 H 0.48 0.63 -0.17 -0.55 8.34 8.73 1xbcA1 PHE 558 HA 0.23 -0.08 0.37 -0.75 4.62 4.39 1xbcA1 PHE 558 HB2 0.47 -0.02 0.08 -0.04 3.15 3.63 1xbcA1 PHE 558 HB3 0.16 0.21 0.14 -0.04 3.06 3.54 1xbcA1 PHE 558 HD2 0.09 0.03 -0.13 -0.04 7.28 7.23 1xbcA1 PHE 558 HE2 0.04 -0.01 -0.10 -0.04 7.38 7.27 1xbcA1 PHE 558 HZ 0.06 0.13 -0.08 -0.04 7.32 7.40 1xbcA1 GLY 559 H 0.14 0.56 -0.24 -0.55 8.43 8.34 1xbcA1 GLY 559 HA2 -0.38 -0.05 0.47 -0.51 4.01 3.54 1xbcA1 GLY 559 HA3 -0.60 0.18 0.30 -0.51 4.01 3.38 1xbcA1 VAL 560 H 0.45 0.48 -0.09 -0.55 8.24 8.52 1xbcA1 VAL 560 HA 0.46 0.01 0.49 -0.75 4.13 4.33 1xbcA1 VAL 560 HB 0.23 0.11 0.19 -0.04 2.12 2.61 1xbcA1 VAL 560 HG13 -0.63 -0.03 -0.03 -0.04 0.97 0.24 1xbcA1 VAL 560 HG23 0.11 0.09 0.07 -0.04 0.95 1.17 1xbcA1 LEU 561 H 0.28 0.70 -0.08 -0.55 8.37 8.73 1xbcA1 LEU 561 HA 0.30 -0.15 0.49 -0.75 4.35 4.24 1xbcA1 LEU 561 HB2 0.23 0.10 -0.03 -0.04 1.64 1.90 1xbcA1 LEU 561 HB3 -0.12 0.23 0.11 -0.04 1.64 1.82 1xbcA1 LEU 561 HG 0.08 -0.17 -0.11 -0.04 1.64 1.39 1xbcA1 LEU 561 HD13 0.10 -0.02 -0.30 -0.04 0.93 0.67 1xbcA1 LEU 561 HD23 -0.12 0.01 -0.29 -0.04 0.89 0.46 1xbcA1 MET 562 H -0.22 0.71 -0.12 -0.55 8.47 8.29 1xbcA1 MET 562 HA -0.11 -0.05 0.41 -0.75 4.52 4.01 1xbcA1 MET 562 HB2 -0.20 0.23 0.20 -0.04 2.15 2.33 1xbcA1 MET 562 HB3 0.03 -0.04 -0.07 -0.04 2.03 1.91 1xbcA1 MET 562 HG2 -0.10 -0.09 -0.01 -0.04 2.63 2.40 1xbcA1 MET 562 HG3 -0.94 0.05 0.01 -0.04 2.56 1.65 1xbcA1 MET 562 HE3 -0.00 -0.01 -0.02 -0.04 2.10 2.03 1xbcA1 TRP 563 H 0.33 0.56 -0.15 -0.55 7.97 8.16 1xbcA1 TRP 563 HA 0.16 0.01 0.42 -0.75 4.62 4.45 1xbcA1 TRP 563 HB2 0.42 0.07 0.11 -0.04 3.23 3.79 1xbcA1 TRP 563 HB3 0.15 0.11 0.14 -0.04 3.23 3.59 1xbcA1 TRP 563 HD1 0.39 0.05 -0.06 -0.04 7.22 7.57 1xbcA1 TRP 563 HE1 0.03 0.28 -0.10 -0.04 10.20 10.37 1xbcA1 TRP 563 HE3 -0.01 0.09 -0.41 -0.04 7.59 7.21 1xbcA1 TRP 563 HZ2 -0.05 -0.03 -0.07 -0.04 7.44 7.25 1xbcA1 TRP 563 HZ3 -0.03 0.13 -0.67 -0.04 7.13 6.52 1xbcA1 TRP 563 HH2 -0.04 0.02 -0.11 -0.04 7.19 7.02 1xbcA1 GLU 564 H 0.40 0.61 -0.12 -0.55 8.60 8.95 1xbcA1 GLU 564 HA 0.27 0.14 0.35 -0.75 4.29 4.30 1xbcA1 GLU 564 HB2 0.23 0.14 0.23 -0.04 2.09 2.65 1xbcA1 GLU 564 HB3 0.20 -0.12 -0.05 -0.04 1.99 1.98 1xbcA1 GLU 564 HG2 0.42 0.20 0.04 -0.04 2.34 2.96 1xbcA1 GLU 564 HG3 0.42 0.19 0.05 -0.04 2.34 2.95 1xbcA1 ALA 565 H -0.01 0.60 -0.16 -0.55 8.40 8.28 1xbcA1 ALA 565 HA -0.17 -0.02 0.29 -0.75 4.34 3.68 1xbcA1 ALA 565 HB3 -0.30 0.01 0.06 -0.04 1.41 1.14 1xbcA1 PHE 566 H -0.09 0.61 -0.07 -0.55 8.34 8.23 1xbcA1 PHE 566 HA -0.34 0.06 0.50 -0.75 4.62 4.08 1xbcA1 PHE 566 HB2 -0.23 0.12 0.08 -0.04 3.15 3.07 1xbcA1 PHE 566 HB3 -0.19 -0.03 0.02 -0.04 3.06 2.82 1xbcA1 PHE 566 HD2 -0.11 0.17 -0.01 -0.04 7.28 7.29 1xbcA1 PHE 566 HE2 -0.04 -0.01 -0.01 -0.04 7.38 7.27 1xbcA1 PHE 566 HZ 0.01 -0.05 -0.06 -0.04 7.32 7.18 1xbcA1 SER 567 H -0.32 0.40 -0.44 -0.55 8.46 7.56 1xbcA1 SER 567 HA -0.20 0.09 0.74 -0.75 4.49 4.36 1xbcA1 SER 567 HB2 -0.53 0.06 0.08 -0.04 3.95 3.53 1xbcA1 SER 567 HB3 -0.49 -0.11 0.14 -0.04 3.93 3.43 1xbcA1 TYR 568 H -0.29 0.31 -0.59 -0.55 8.29 7.17 1xbcA1 TYR 568 HA -0.06 0.07 0.28 -0.75 4.56 4.09 1xbcA1 TYR 568 HB2 -0.05 0.02 -0.20 -0.04 3.06 2.79 1xbcA1 TYR 568 HB3 -0.04 0.13 0.05 -0.04 2.98 3.08 1xbcA1 TYR 568 HD2 -0.04 0.02 -0.10 -0.04 7.15 6.99 1xbcA1 TYR 568 HE2 0.01 -0.01 0.00 -0.04 6.85 6.81 1xbcA1 GLY 569 H -0.02 0.65 -0.13 -0.55 8.43 8.39 1xbcA1 GLY 569 HA2 0.08 -0.17 0.19 -0.51 4.01 3.60 1xbcA1 GLY 569 HA3 0.08 0.22 0.42 -0.51 4.01 4.21 1xbcA1 GLN 570 H 0.04 0.30 -0.38 -0.55 8.47 7.89 1xbcA1 GLN 570 HA 0.13 0.02 0.54 -0.75 4.36 4.30 1xbcA1 LYS 571 H 0.18 0.07 0.12 -0.55 8.42 8.24 1xbcA1 LYS 571 HA 0.27 0.09 0.54 -0.75 4.32 4.46 1xbcA1 PRO 572 HA -0.89 0.07 0.47 -0.51 4.44 3.58 1xbcA1 PRO 572 HB2 -0.90 0.06 -0.05 -0.04 2.28 1.36 1xbcA1 PRO 572 HB3 -0.69 0.07 0.06 -0.04 2.02 1.41 1xbcA1 PRO 572 HG2 -0.90 -0.01 -0.03 -0.04 2.03 1.04 1xbcA1 PRO 572 HG3 -0.94 0.03 -0.01 -0.04 2.03 1.08 1xbcA1 PRO 572 HD2 0.05 0.03 0.16 -0.04 3.68 3.87 1xbcA1 PRO 572 HD3 0.20 0.19 0.17 -0.04 3.65 4.17 1xbcA1 TYR 573 H -0.99 0.12 0.10 -0.55 8.29 6.98 1xbcA1 TYR 573 HA -0.25 0.03 0.29 -0.75 4.56 3.87 1xbcA1 TYR 573 HB2 -0.23 0.09 -0.04 -0.04 3.06 2.85 1xbcA1 TYR 573 HB3 -0.18 -0.03 0.05 -0.04 2.98 2.78 1xbcA1 TYR 573 HD2 -0.36 0.00 -0.13 -0.04 7.15 6.62 1xbcA1 TYR 573 HE2 -0.42 0.18 0.01 -0.04 6.85 6.59 1xbcA1 ARG 574 H -0.07 0.07 -0.12 -0.55 8.46 7.78 1xbcA1 ARG 574 HA 0.03 0.04 0.22 -0.75 4.34 3.88 1xbcA1 ARG 574 HB2 0.07 0.12 0.04 -0.04 1.90 2.09 1xbcA1 ARG 574 HB3 0.04 -0.02 0.05 -0.04 1.80 1.82 1xbcA1 ARG 574 HG2 0.04 -0.00 -0.14 -0.04 1.67 1.53 1xbcA1 ARG 574 HG3 0.06 -0.02 0.02 -0.04 1.67 1.69 1xbcA1 ARG 574 HD2 0.06 -0.01 -0.01 -0.04 3.22 3.22 1xbcA1 ARG 574 HD3 0.09 0.03 0.01 -0.04 3.22 3.31 1xbcA1 GLY 575 H 0.04 0.13 0.16 -0.55 8.43 8.22 1xbcA1 GLY 575 HA2 0.03 -0.02 0.31 -0.51 4.01 3.82 1xbcA1 GLY 575 HA3 0.02 0.06 0.33 -0.51 4.01 3.91 1xbcA1 MET 576 H 0.02 0.41 -0.25 -0.55 8.47 8.11 1xbcA1 MET 576 HA -0.00 0.11 0.80 -0.75 4.52 4.67 1xbcA1 MET 576 HB2 0.01 0.19 -0.05 -0.04 2.15 2.26 1xbcA1 MET 576 HB3 -0.04 -0.06 -0.11 -0.04 2.03 1.79 1xbcA1 MET 576 HG2 -0.00 -0.04 -0.13 -0.04 2.63 2.41 1xbcA1 MET 576 HG3 0.01 0.18 -0.35 -0.04 2.56 2.36 1xbcA1 MET 576 HE3 -0.04 -0.03 -0.20 -0.04 2.10 1.80 1xbcA1 LYS 577 H -0.02 0.12 0.15 -0.55 8.42 8.12 1xbcA1 LYS 577 HA -0.00 0.18 0.70 -0.75 4.32 4.44 1xbcA1 LYS 577 HB2 -0.01 0.03 0.15 -0.04 1.87 2.00 1xbcA1 LYS 577 HB3 -0.01 -0.14 0.05 -0.04 1.79 1.65 1xbcA1 LYS 577 HG2 0.01 0.02 0.07 -0.04 1.46 1.52 1xbcA1 LYS 577 HG3 0.00 0.09 -0.00 -0.04 1.46 1.51 1xbcA1 LYS 577 HD2 -0.00 -0.03 0.03 -0.04 1.69 1.64 1xbcA1 LYS 577 HD3 0.00 0.00 0.04 -0.04 1.68 1.68 1xbcA1 LYS 577 HE2 0.00 0.02 0.01 -0.04 2.99 2.98 1xbcA1 LYS 577 HE3 0.00 0.04 0.00 -0.04 2.99 3.00 1xbcA1 GLY 578 H -0.01 0.20 0.16 -0.55 8.43 8.24 1xbcA1 GLY 578 HA2 -0.07 0.11 0.37 -0.51 4.01 3.91 1xbcA1 GLY 578 HA3 -0.01 0.09 0.35 -0.51 4.01 3.93 1xbcA1 SER 579 H -0.02 0.10 -0.11 -0.55 8.46 7.89 1xbcA1 SER 579 HA -0.03 0.10 0.39 -0.75 4.49 4.20 1xbcA1 SER 579 HB2 -0.02 0.07 0.02 -0.04 3.95 3.98 1xbcA1 SER 579 HB3 -0.01 0.04 0.08 -0.04 3.93 4.01 1xbcA1 GLU 580 H -0.04 0.10 -0.36 -0.55 8.60 7.75 1xbcA1 GLU 580 HA -0.04 0.06 0.49 -0.75 4.29 4.05 1xbcA1 GLU 580 HB2 -0.04 0.07 0.14 -0.04 2.09 2.22 1xbcA1 GLU 580 HB3 -0.04 0.06 0.02 -0.04 1.99 1.99 1xbcA1 GLU 580 HG2 -0.02 0.06 0.03 -0.04 2.34 2.38 1xbcA1 GLU 580 HG3 -0.02 -0.08 0.01 -0.04 2.34 2.21 1xbcA1 VAL 581 H -0.13 0.45 -0.19 -0.55 8.24 7.82 1xbcA1 VAL 581 HA -0.26 0.05 0.51 -0.75 4.13 3.68 1xbcA1 VAL 581 HB -0.28 0.14 0.10 -0.04 2.12 2.04 1xbcA1 VAL 581 HG13 -0.85 0.00 -0.11 -0.04 0.97 -0.03 1xbcA1 VAL 581 HG23 -0.43 0.02 -0.10 -0.04 0.95 0.40 1xbcA1 THR 582 H -0.10 0.37 -0.10 -0.55 8.28 7.90 1xbcA1 THR 582 HA -0.06 0.05 0.36 -0.75 4.39 3.99 1xbcA1 THR 582 HB -0.04 0.13 0.17 -0.04 4.32 4.54 1xbcA1 THR 582 HG23 -0.02 -0.01 -0.08 -0.04 1.22 1.08 1xbcA1 ALA 583 H -0.04 0.41 -0.17 -0.55 8.40 8.06 1xbcA1 ALA 583 HA -0.02 0.03 0.40 -0.75 4.34 4.00 1xbcA1 ALA 583 HB3 -0.02 0.01 0.07 -0.04 1.41 1.43 1xbcA1 MET 584 H -0.05 0.43 -0.24 -0.55 8.47 8.07 1xbcA1 MET 584 HA -0.01 -0.02 0.45 -0.75 4.52 4.18 1xbcA1 MET 584 HB2 -0.04 0.09 0.17 -0.04 2.15 2.32 1xbcA1 MET 584 HB3 -0.06 0.14 0.16 -0.04 2.03 2.23 1xbcA1 MET 584 HG2 0.00 0.04 -0.21 -0.04 2.63 2.42 1xbcA1 MET 584 HG3 -0.00 -0.05 -0.02 -0.04 2.56 2.44 1xbcA1 MET 584 HE3 -0.00 0.02 -0.37 -0.04 2.10 1.71 1xbcA1 LEU 585 H -0.02 0.58 -0.12 -0.55 8.37 8.26 1xbcA1 LEU 585 HA 0.09 0.25 0.38 -0.75 4.35 4.31 1xbcA1 LEU 585 HB2 0.09 0.03 0.11 -0.04 1.64 1.82 1xbcA1 LEU 585 HB3 0.27 -0.05 0.05 -0.04 1.64 1.87 1xbcA1 LEU 585 HG -0.06 0.18 0.06 -0.04 1.64 1.78 1xbcA1 LEU 585 HD13 -0.00 -0.04 -0.10 -0.04 0.93 0.75 1xbcA1 LEU 585 HD23 0.16 0.04 0.01 -0.04 0.89 1.07 1xbcA1 GLU 586 H 0.03 0.49 -0.12 -0.55 8.60 8.44 1xbcA1 GLU 586 HA -0.07 0.04 0.58 -0.75 4.29 4.08 1xbcA1 GLU 586 HB2 -0.00 0.10 0.16 -0.04 2.09 2.30 1xbcA1 GLU 586 HB3 -0.03 -0.04 0.03 -0.04 1.99 1.90 1xbcA1 GLU 586 HG2 -0.04 -0.04 0.06 -0.04 2.34 2.28 1xbcA1 GLU 586 HG3 0.09 -0.00 0.03 -0.04 2.34 2.42 1xbcA1 LYS 587 H -0.00 0.42 -0.31 -0.55 8.42 7.98 1xbcA1 LYS 587 HA -0.02 0.04 0.62 -0.75 4.32 4.20 1xbcA1 LYS 587 HB2 -0.00 0.24 0.21 -0.04 1.87 2.28 1xbcA1 LYS 587 HB3 -0.00 -0.07 0.10 -0.04 1.79 1.78 1xbcA1 LYS 587 HG2 -0.01 -0.06 0.06 -0.04 1.46 1.42 1xbcA1 LYS 587 HG3 -0.01 -0.02 0.03 -0.04 1.46 1.41 1xbcA1 LYS 587 HD2 -0.01 0.00 -0.06 -0.04 1.69 1.58 1xbcA1 LYS 587 HD3 -0.01 0.01 0.01 -0.04 1.68 1.65 1xbcA1 LYS 587 HE2 -0.01 -0.02 -0.00 -0.04 2.99 2.92 1xbcA1 LYS 587 HE3 -0.01 -0.05 -0.03 -0.04 2.99 2.86 1xbcA1 GLY 588 H 0.01 0.37 -0.66 -0.55 8.43 7.60 1xbcA1 GLY 588 HA2 0.04 0.06 0.29 -0.51 4.01 3.89 1xbcA1 GLY 588 HA3 0.01 0.01 0.52 -0.51 4.01 4.05 1xbcA1 GLU 589 H 0.02 0.28 -0.21 -0.55 8.60 8.15 1xbcA1 GLU 589 HA 0.03 0.05 0.54 -0.75 4.29 4.16 1xbcA1 GLU 589 HB2 0.01 0.16 0.05 -0.04 2.09 2.27 1xbcA1 GLU 589 HB3 0.01 -0.04 -0.09 -0.04 1.99 1.83 1xbcA1 GLU 589 HG2 0.02 -0.02 -0.03 -0.04 2.34 2.26 1xbcA1 GLU 589 HG3 0.01 0.08 -0.15 -0.04 2.34 2.25 1xbcA1 ARG 590 H 0.04 0.19 0.16 -0.55 8.46 8.30 1xbcA1 ARG 590 HA -0.15 0.13 0.75 -0.75 4.34 4.32 1xbcA1 ARG 590 HB2 0.15 -0.01 -0.02 -0.04 1.90 1.98 1xbcA1 ARG 590 HB3 0.00 0.00 0.05 -0.04 1.80 1.82 1xbcA1 ARG 590 HG2 0.08 0.06 -0.33 -0.04 1.67 1.44 1xbcA1 ARG 590 HG3 0.20 0.00 -0.06 -0.04 1.67 1.77 1xbcA1 ARG 590 HD2 -0.37 -0.07 0.02 -0.04 3.22 2.76 1xbcA1 ARG 590 HD3 -0.05 0.18 -0.05 -0.04 3.22 3.26 1xbcA1 MET 591 H -0.58 0.11 0.08 -0.55 8.47 7.54 1xbcA1 MET 591 HA -0.21 -0.02 0.48 -0.75 4.52 4.01 1xbcA1 MET 591 HB2 -0.81 0.03 0.07 -0.04 2.15 1.41 1xbcA1 MET 591 HB3 -0.80 0.07 0.02 -0.04 2.03 1.28 1xbcA1 MET 591 HG2 -0.96 -0.04 0.07 -0.04 2.63 1.65 1xbcA1 MET 591 HG3 -1.28 0.03 0.07 -0.04 2.56 1.35 1xbcA1 MET 591 HE3 -1.16 0.04 0.02 -0.04 2.10 0.95 1xbcA1 GLY 592 H 0.09 0.02 0.12 -0.55 8.43 8.11 1xbcA1 GLY 592 HA2 0.13 0.10 0.36 -0.51 4.01 4.10 1xbcA1 GLY 592 HA3 0.07 0.00 0.30 -0.51 4.01 3.87 1xbcA1 CYS 593 H -0.39 0.07 0.10 -0.55 8.50 7.73 1xbcA1 CYS 593 HA -0.59 0.13 0.51 -0.75 4.58 3.87 1xbcA1 CYS 593 HB2 -1.07 -0.04 0.09 -0.04 2.97 1.91 1xbcA1 CYS 593 HB3 -0.34 -0.05 0.10 -0.04 2.97 2.65 1xbcA1 PRO 594 HA -0.15 0.03 0.48 -0.51 4.44 4.28 1xbcA1 PRO 594 HB2 -0.17 0.05 -0.22 -0.04 2.28 1.90 1xbcA1 PRO 594 HB3 -0.41 0.07 -0.10 -0.04 2.02 1.54 1xbcA1 PRO 594 HG2 -0.42 0.00 -0.02 -0.04 2.03 1.55 1xbcA1 PRO 594 HG3 -1.19 0.07 0.01 -0.04 2.03 0.88 1xbcA1 PRO 594 HD2 -0.17 -0.01 0.14 -0.04 3.68 3.61 1xbcA1 PRO 594 HD3 0.01 0.33 0.27 -0.04 3.65 4.23 1xbcA1 ALA 595 H -0.07 0.12 0.14 -0.55 8.40 8.05 1xbcA1 ALA 595 HA -0.04 -0.01 0.44 -0.75 4.34 3.98 1xbcA1 ALA 595 HB3 -0.02 0.02 0.12 -0.04 1.41 1.49 1xbcA1 GLY 596 H -0.02 0.13 0.19 -0.55 8.43 8.18 1xbcA1 GLY 596 HA2 0.02 -0.05 0.31 -0.51 4.01 3.78 1xbcA1 GLY 596 HA3 0.06 0.14 0.51 -0.51 4.01 4.21 1xbcA1 CYS 597 H -0.06 0.45 -0.41 -0.55 8.50 7.93 1xbcA1 CYS 597 HA -0.16 0.08 0.53 -0.75 4.58 4.29 1xbcA1 CYS 597 HB2 -0.16 0.06 -0.06 -0.04 2.97 2.77 1xbcA1 CYS 597 HB3 -0.19 0.02 0.03 -0.04 2.97 2.79 1xbcA1 PRO 598 HA -0.04 0.09 0.51 -0.51 4.44 4.50 1xbcA1 PRO 598 HB2 -0.14 -0.17 0.06 -0.04 2.28 1.99 1xbcA1 PRO 598 HB3 0.12 0.06 0.11 -0.04 2.02 2.28 1xbcA1 PRO 598 HG2 0.17 0.03 0.08 -0.04 2.03 2.27 1xbcA1 PRO 598 HG3 0.09 0.13 0.11 -0.04 2.03 2.32 1xbcA1 PRO 598 HD2 -0.50 0.02 0.20 -0.04 3.68 3.36 1xbcA1 PRO 598 HD3 -0.08 0.31 0.34 -0.04 3.65 4.18 1xbcA1 ARG 599 H -0.05 0.21 0.19 -0.55 8.46 8.26 1xbcA1 ARG 599 HA -0.02 0.12 0.34 -0.75 4.34 4.02 1xbcA1 ARG 599 HB2 -0.02 0.07 0.15 -0.04 1.90 2.06 1xbcA1 ARG 599 HB3 -0.03 -0.01 0.12 -0.04 1.80 1.83 1xbcA1 ARG 599 HG2 -0.00 0.04 0.00 -0.04 1.67 1.67 1xbcA1 ARG 599 HG3 -0.02 -0.01 -0.13 -0.04 1.67 1.46 1xbcA1 ARG 599 HD2 0.04 0.04 0.00 -0.04 3.22 3.26 1xbcA1 ARG 599 HD3 0.08 -0.07 0.05 -0.04 3.22 3.24 1xbcA1 GLU 600 H -0.21 0.10 -0.19 -0.55 8.60 7.76 1xbcA1 GLU 600 HA -0.21 0.10 0.43 -0.75 4.29 3.85 1xbcA1 GLU 600 HB2 -1.07 -0.01 0.02 -0.04 2.09 0.99 1xbcA1 GLU 600 HB3 -0.65 0.06 -0.01 -0.04 1.99 1.34 1xbcA1 GLU 600 HG2 -0.10 0.06 0.02 -0.04 2.34 2.27 1xbcA1 GLU 600 HG3 -0.13 0.01 0.02 -0.04 2.34 2.20 1xbcA1 MET 601 H -0.36 0.29 -0.33 -0.55 8.47 7.52 1xbcA1 MET 601 HA -0.26 0.09 0.58 -0.75 4.52 4.18 1xbcA1 MET 601 HB2 -0.58 0.16 0.06 -0.04 2.15 1.76 1xbcA1 MET 601 HB3 -0.50 0.01 -0.00 -0.04 2.03 1.50 1xbcA1 MET 601 HG2 -0.42 -0.11 -0.06 -0.04 2.63 2.00 1xbcA1 MET 601 HG3 -0.14 0.04 0.01 -0.04 2.56 2.42 1xbcA1 MET 601 HE3 -0.19 -0.02 -0.18 -0.04 2.10 1.67 1xbcA1 TYR 602 H -0.12 0.40 -0.10 -0.55 8.29 7.91 1xbcA1 TYR 602 HA -0.22 0.11 0.56 -0.75 4.56 4.26 1xbcA1 TYR 602 HB2 -0.16 0.04 -0.01 -0.04 3.06 2.90 1xbcA1 TYR 602 HB3 -0.12 0.04 0.04 -0.04 2.98 2.89 1xbcA1 TYR 602 HD2 -0.01 -0.00 -0.07 -0.04 7.15 7.03 1xbcA1 TYR 602 HE2 0.21 0.11 -0.16 -0.04 6.85 6.98 1xbcA1 ASP 603 H -0.14 0.52 -0.16 -0.55 8.40 8.07 1xbcA1 ASP 603 HA -0.28 0.06 0.48 -0.75 4.63 4.14 1xbcA1 ASP 603 HB2 -0.15 0.09 0.09 -0.04 2.71 2.69 1xbcA1 ASP 603 HB3 -0.13 -0.02 0.01 -0.04 2.70 2.51 1xbcA1 LEU 604 H -0.23 0.27 -0.36 -0.55 8.37 7.52 1xbcA1 LEU 604 HA -0.17 0.04 0.47 -0.75 4.35 3.94 1xbcA1 LEU 604 HB2 -0.13 0.07 0.10 -0.04 1.64 1.64 1xbcA1 LEU 604 HB3 -0.15 0.09 0.12 -0.04 1.64 1.65 1xbcA1 LEU 604 HG -0.03 0.01 -0.19 -0.04 1.64 1.38 1xbcA1 LEU 604 HD13 -0.05 -0.02 0.03 -0.04 0.93 0.84 1xbcA1 LEU 604 HD23 0.04 0.00 -0.07 -0.04 0.89 0.82 1xbcA1 MET 605 H -0.36 0.49 -0.18 -0.55 8.47 7.87 1xbcA1 MET 605 HA -0.73 -0.02 0.46 -0.75 4.52 3.48 1xbcA1 MET 605 HB2 -0.42 0.08 0.25 -0.04 2.15 2.01 1xbcA1 MET 605 HB3 -0.96 0.07 -0.04 -0.04 2.03 1.07 1xbcA1 MET 605 HG2 -0.86 0.06 0.04 -0.04 2.63 1.82 1xbcA1 MET 605 HG3 -0.29 -0.07 0.03 -0.04 2.56 2.19 1xbcA1 MET 605 HE3 -0.03 0.01 -0.26 -0.04 2.10 1.79 1xbcA1 ASN 606 H -0.64 0.48 -0.25 -0.55 8.53 7.57 1xbcA1 ASN 606 HA -0.28 0.06 0.33 -0.75 4.76 4.11 1xbcA1 ASN 606 HB2 -0.44 0.07 0.13 -0.04 2.88 2.60 1xbcA1 ASN 606 HB3 -0.17 -0.02 -0.10 -0.04 2.79 2.46 1xbcA1 ASN 606 HD21 -0.47 0.02 -0.07 -0.04 7.03 6.46 1xbcA1 ASN 606 HD22 -1.54 0.17 -0.03 -0.04 7.74 6.30 1xbcA1 LEU 607 H -0.30 0.43 -0.25 -0.55 8.37 7.70 1xbcA1 LEU 607 HA -0.10 0.02 0.47 -0.75 4.35 3.99 1xbcA1 LEU 607 HB2 -0.13 0.03 0.13 -0.04 1.64 1.63 1xbcA1 LEU 607 HB3 -0.16 0.10 0.16 -0.04 1.64 1.70 1xbcA1 LEU 607 HG -0.08 0.01 -0.06 -0.04 1.64 1.47 1xbcA1 LEU 607 HD13 -0.05 -0.01 0.05 -0.04 0.93 0.89 1xbcA1 LEU 607 HD23 -0.07 -0.03 -0.01 -0.04 0.89 0.74 1xbcA1 CYS 608 H -0.37 0.50 -0.23 -0.55 8.50 7.85 1xbcA1 CYS 608 HA -0.13 -0.02 0.45 -0.75 4.58 4.13 1xbcA1 CYS 608 HB2 -0.69 0.24 0.20 -0.04 2.97 2.67 1xbcA1 CYS 608 HB3 -0.24 0.02 0.04 -0.04 2.97 2.74 1xbcA1 TRP 609 H -0.38 0.26 -0.56 -0.55 7.97 6.74 1xbcA1 TRP 609 HA -1.08 0.08 0.63 -0.75 4.62 3.50 1xbcA1 TRP 609 HB2 -0.42 0.07 0.11 -0.04 3.23 2.94 1xbcA1 TRP 609 HB3 -0.93 -0.07 0.13 -0.04 3.23 2.33 1xbcA1 TRP 609 HD1 -1.68 0.04 -0.13 -0.04 7.22 5.41 1xbcA1 TRP 609 HE1 -0.40 -0.12 -0.13 -0.04 10.20 9.51 1xbcA1 TRP 609 HE3 -0.26 0.01 -0.08 -0.04 7.59 7.22 1xbcA1 TRP 609 HZ2 -0.12 -0.02 -0.31 -0.04 7.44 6.95 1xbcA1 TRP 609 HZ3 0.00 0.19 -0.09 -0.04 7.13 7.19 1xbcA1 TRP 609 HH2 0.12 0.00 -0.08 -0.04 7.19 7.19 1xbcA1 THR 610 H 0.06 0.33 -0.61 -0.55 8.28 7.52 1xbcA1 THR 610 HA 0.17 -0.01 0.54 -0.75 4.39 4.33 1xbcA1 THR 610 HB 0.11 -0.02 0.00 -0.04 4.32 4.37 1xbcA1 THR 610 HG23 0.09 -0.07 -0.15 -0.04 1.22 1.06 1xbcA1 TYR 611 H 0.35 0.14 0.17 -0.55 8.29 8.39 1xbcA1 TYR 611 HA 0.35 0.08 0.32 -0.75 4.56 4.56 1xbcA1 TYR 611 HB2 0.17 0.13 0.15 -0.04 3.06 3.47 1xbcA1 TYR 611 HB3 0.10 -0.07 0.10 -0.04 2.98 3.06 1xbcA1 TYR 611 HD2 0.09 0.03 -0.12 -0.04 7.15 7.11 1xbcA1 TYR 611 HE2 0.00 -0.01 -0.06 -0.04 6.85 6.74 1xbcA1 ASP 612 H 0.21 0.10 -0.17 -0.55 8.40 7.99 1xbcA1 ASP 612 HA 0.08 0.06 0.56 -0.75 4.63 4.58 1xbcA1 ASP 612 HB2 0.13 0.00 0.03 -0.04 2.71 2.83 1xbcA1 ASP 612 HB3 0.10 0.00 0.08 -0.04 2.70 2.83 1xbcA1 VAL 613 H -0.03 0.16 0.19 -0.55 8.24 8.00 1xbcA1 VAL 613 HA 0.01 0.17 0.34 -0.75 4.13 3.89 1xbcA1 VAL 613 HB -0.06 -0.03 0.08 -0.04 2.12 2.07 1xbcA1 VAL 613 HG13 -0.04 0.00 -0.06 -0.04 0.97 0.84 1xbcA1 VAL 613 HG23 -0.12 0.01 0.09 -0.04 0.95 0.89 1xbcA1 GLU 614 H -0.01 0.05 -0.11 -0.55 8.60 7.97 1xbcA1 GLU 614 HA -0.01 0.07 0.33 -0.75 4.29 3.92 1xbcA1 ASN 615 H 0.03 0.14 -0.54 -0.55 8.53 7.60 1xbcA1 ASN 615 HA 0.01 0.16 0.79 -0.75 4.76 4.97 1xbcA1 ASN 615 HB2 0.04 0.01 -0.00 -0.04 2.88 2.89 1xbcA1 ASN 615 HB3 0.02 0.00 0.09 -0.04 2.79 2.86 1xbcA1 ASN 615 HD21 0.02 -0.01 -0.06 -0.04 7.03 6.95 1xbcA1 ASN 615 HD22 0.04 -0.02 -0.03 -0.04 7.74 7.69 1xbcA1 ARG 616 H 0.03 0.26 -0.13 -0.55 8.46 8.06 1xbcA1 ARG 616 HA 0.02 0.15 0.64 -0.75 4.34 4.39 1xbcA1 ARG 616 HB2 0.08 0.03 0.03 -0.04 1.90 2.00 1xbcA1 ARG 616 HB3 0.02 -0.11 0.12 -0.04 1.80 1.80 1xbcA1 ARG 616 HG2 0.01 0.02 0.06 -0.04 1.67 1.72 1xbcA1 ARG 616 HG3 0.08 0.05 0.08 -0.04 1.67 1.84 1xbcA1 ARG 616 HD2 0.11 -0.11 0.09 -0.04 3.22 3.27 1xbcA1 ARG 616 HD3 0.24 0.16 0.12 -0.04 3.22 3.70 1xbcA1 PRO 617 HA -0.03 0.01 0.41 -0.51 4.44 4.31 1xbcA1 PRO 617 HB2 -0.07 0.00 -0.03 -0.04 2.28 2.14 1xbcA1 PRO 617 HB3 -0.04 0.01 0.07 -0.04 2.02 2.02 1xbcA1 PRO 617 HG2 -0.10 -0.02 -0.05 -0.04 2.03 1.82 1xbcA1 PRO 617 HG3 -0.08 0.00 -0.09 -0.04 2.03 1.83 1xbcA1 PRO 617 HD2 -0.03 0.27 0.23 -0.04 3.68 4.11 1xbcA1 PRO 617 HD3 -0.03 0.17 0.21 -0.04 3.65 3.95 1xbcA1 GLY 618 H -0.04 0.05 0.18 -0.55 8.43 8.07 1xbcA1 GLY 618 HA2 -0.12 0.21 0.75 -0.51 4.01 4.33 1xbcA1 GLY 618 HA3 -0.03 0.00 0.37 -0.51 4.01 3.85 1xbcA1 PHE 619 H 0.06 0.20 0.13 -0.55 8.34 8.18 1xbcA1 PHE 619 HA -0.09 0.12 0.34 -0.75 4.62 4.23 1xbcA1 PHE 619 HB2 -0.03 0.02 0.10 -0.04 3.15 3.20 1xbcA1 PHE 619 HB3 -0.08 0.08 -0.07 -0.04 3.06 2.94 1xbcA1 PHE 619 HD2 -0.18 -0.02 0.02 -0.04 7.28 7.06 1xbcA1 PHE 619 HE2 -0.34 -0.01 -0.03 -0.04 7.38 6.97 1xbcA1 PHE 619 HZ 0.07 0.10 -0.35 -0.04 7.32 7.10 1xbcA1 ALA 620 H 0.10 0.10 -0.09 -0.55 8.40 7.96 1xbcA1 ALA 620 HA 0.06 0.12 0.49 -0.75 4.34 4.26 1xbcA1 ALA 620 HB3 0.05 0.03 0.07 -0.04 1.41 1.52 1xbcA1 ALA 621 H 0.02 0.09 -0.19 -0.55 8.40 7.78 1xbcA1 ALA 621 HA 0.02 0.07 0.46 -0.75 4.34 4.14 1xbcA1 ALA 621 HB3 -0.01 0.04 0.08 -0.04 1.41 1.48 1xbcA1 VAL 622 H -0.01 0.38 -0.19 -0.55 8.24 7.88 1xbcA1 VAL 622 HA 0.00 0.06 0.47 -0.75 4.13 3.90 1xbcA1 VAL 622 HB -0.01 -0.02 0.11 -0.04 2.12 2.16 1xbcA1 VAL 622 HG13 -0.01 -0.00 -0.16 -0.04 0.97 0.76 1xbcA1 VAL 622 HG23 -0.10 0.04 -0.10 -0.04 0.95 0.75 1xbcA1 GLU 623 H 0.05 0.82 -0.03 -0.55 8.60 8.90 1xbcA1 GLU 623 HA 0.08 -0.01 0.39 -0.75 4.29 4.01 1xbcA1 GLU 623 HB2 0.01 0.10 0.03 -0.04 2.09 2.20 1xbcA1 GLU 623 HB3 0.05 0.10 0.12 -0.04 1.99 2.22 1xbcA1 GLU 623 HG2 0.03 -0.02 -0.01 -0.04 2.34 2.30 1xbcA1 GLU 623 HG3 -0.04 -0.01 -0.10 -0.04 2.34 2.14 1xbcA1 LEU 624 H 0.04 0.44 -0.27 -0.55 8.37 8.03 1xbcA1 LEU 624 HA 0.04 0.02 0.48 -0.75 4.35 4.13 1xbcA1 LEU 624 HB2 0.04 0.05 0.11 -0.04 1.64 1.81 1xbcA1 LEU 624 HB3 0.02 0.10 0.17 -0.04 1.64 1.89 1xbcA1 LEU 624 HG 0.02 -0.03 -0.16 -0.04 1.64 1.44 1xbcA1 LEU 624 HD13 0.04 -0.01 0.02 -0.04 0.93 0.94 1xbcA1 LEU 624 HD23 0.02 -0.00 -0.02 -0.04 0.89 0.85 1xbcA1 ARG 625 H 0.02 0.57 -0.07 -0.55 8.46 8.42 1xbcA1 ARG 625 HA 0.01 -0.00 0.46 -0.75 4.34 4.06 1xbcA1 ARG 625 HB2 -0.01 0.06 0.15 -0.04 1.90 2.07 1xbcA1 ARG 625 HB3 0.01 0.13 0.16 -0.04 1.80 2.05 1xbcA1 ARG 625 HG2 -0.05 0.00 -0.01 -0.04 1.67 1.57 1xbcA1 ARG 625 HG3 -0.02 -0.07 -0.03 -0.04 1.67 1.51 1xbcA1 ARG 625 HD2 -0.04 -0.04 0.02 -0.04 3.22 3.12 1xbcA1 ARG 625 HD3 -0.02 -0.01 0.04 -0.04 3.22 3.19 1xbcA1 LEU 626 H 0.05 0.50 -0.24 -0.55 8.37 8.13 1xbcA1 LEU 626 HA 0.07 0.02 0.48 -0.75 4.35 4.16 1xbcA1 LEU 626 HB2 0.16 0.11 0.15 -0.04 1.64 2.02 1xbcA1 LEU 626 HB3 0.12 -0.03 -0.04 -0.04 1.64 1.64 1xbcA1 LEU 626 HG 0.15 0.01 -0.05 -0.04 1.64 1.71 1xbcA1 LEU 626 HD13 0.33 -0.01 -0.18 -0.04 0.93 1.03 1xbcA1 LEU 626 HD23 0.18 -0.01 -0.04 -0.04 0.89 0.98 1xbcA1 ARG 627 H -0.09 0.63 -0.06 -0.55 8.46 8.39 1xbcA1 ARG 627 HA -0.95 0.00 0.44 -0.75 4.34 3.08 1xbcA1 ARG 627 HB2 -0.02 0.22 0.19 -0.04 1.90 2.24 1xbcA1 ARG 627 HB3 -0.10 0.04 0.13 -0.04 1.80 1.84 1xbcA1 ARG 627 HG2 -0.49 -0.05 0.01 -0.04 1.67 1.10 1xbcA1 ARG 627 HG3 -0.03 -0.01 0.04 -0.04 1.67 1.62 1xbcA1 ARG 627 HD2 0.16 -0.01 -0.04 -0.04 3.22 3.29 1xbcA1 ARG 627 HD3 0.21 -0.02 -0.01 -0.04 3.22 3.36 1xbcA1 ASN 628 H -0.08 0.61 -0.13 -0.55 8.53 8.38 1xbcA1 ASN 628 HA -0.03 0.03 0.43 -0.75 4.76 4.43 1xbcA1 ASN 628 HB2 0.02 0.10 0.15 -0.04 2.88 3.11 1xbcA1 ASN 628 HB3 0.04 -0.04 -0.00 -0.04 2.79 2.74 1xbcA1 ASN 628 HD21 0.03 -0.05 -0.03 -0.04 7.03 6.95 1xbcA1 ASN 628 HD22 0.02 -0.02 -0.03 -0.04 7.74 7.67 1xbcA1 TYR 629 H 0.09 0.48 -0.13 -0.55 8.29 8.18 1xbcA1 TYR 629 HA -0.02 0.03 0.45 -0.75 4.56 4.27 1xbcA1 TYR 629 HB2 -0.02 0.08 0.11 -0.04 3.06 3.19 1xbcA1 TYR 629 HB3 -0.01 0.08 0.07 -0.04 2.98 3.09 1xbcA1 TYR 629 HD2 0.02 0.05 -0.06 -0.04 7.15 7.11 1xbcA1 TYR 629 HE2 0.01 0.01 -0.02 -0.04 6.85 6.81 1xbcA1 TYR 630 H -0.02 0.56 -0.23 -0.55 8.29 8.05 1xbcA1 TYR 630 HA -0.13 -0.01 0.44 -0.75 4.56 4.11 1xbcA1 TYR 630 HB2 -0.17 0.05 0.04 -0.04 3.06 2.94 1xbcA1 TYR 630 HB3 -0.51 0.13 0.13 -0.04 2.98 2.69 1xbcA1 TYR 630 HD2 -0.10 -0.00 -0.02 -0.04 7.15 6.99 1xbcA1 TYR 630 HE2 0.12 0.03 -0.02 -0.04 6.85 6.94 1xbcA1 TYR 631 H -0.27 0.46 -0.15 -0.55 8.29 7.78 1xbcA1 TYR 631 HA -0.31 0.02 0.48 -0.75 4.56 4.00 1xbcA1 TYR 631 HB2 -0.06 0.12 0.12 -0.04 3.06 3.19 1xbcA1 TYR 631 HB3 -0.09 -0.04 0.05 -0.04 2.98 2.86 1xbcA1 TYR 631 HD2 -0.11 -0.04 -0.05 -0.04 7.15 6.91 1xbcA1 TYR 631 HE2 0.12 -0.04 -0.03 -0.04 6.85 6.86 1xbcA1 ASP 632 H -0.08 0.37 -0.24 -0.55 8.40 7.90 1xbcA1 ASP 632 HA -0.06 0.05 0.54 -0.75 4.63 4.40 1xbcA1 VAL 633 H -0.32 0.40 -0.21 -0.55 8.24 7.56 1xbcA1 VAL 633 HA -0.18 0.07 0.48 -0.75 4.13 3.75 1xbcA1 VAL 633 HB -0.19 0.11 0.13 -0.04 2.12 2.13 1xbcA1 VAL 633 HG13 -0.04 -0.04 -0.06 -0.04 0.97 0.80 1xbcA1 VAL 633 HG23 -0.54 0.03 0.01 -0.04 0.95 0.40 1xbcA1 VAL 634 H -0.25 0.41 -0.17 -0.55 8.24 7.67 1xbcA1 VAL 634 HA -0.16 -0.03 0.45 -0.75 4.13 3.64 1xbcA1 VAL 634 HB -0.22 0.03 0.23 -0.04 2.12 2.12 1xbcA1 VAL 634 HG13 -0.12 -0.02 -0.11 -0.04 0.97 0.68 1xbcA1 VAL 634 HG23 -0.56 -0.01 0.01 -0.04 0.95 0.35 1xbcA1 ASN 635 H -0.10 0.44 -0.33 -0.55 8.53 8.00 1xbcA1 ASN 635 HA -0.06 0.04 0.75 -0.75 4.76 4.74 1xbcA1 GLU 636 H -0.05 0.37 -0.08 -0.55 8.60 8.30 1xbcA1 GLU 636 HA -0.03 0.15 0.49 -0.75 4.29 4.15