============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 44 rings ring int. center anis. iso. TYR 2 0.840 22.289 -0.409 5.550 -99.200 -91.000 PHE 20 1.000 4.186 4.774 6.375 -99.200 -91.000 TYR 27 0.840 6.344 -13.825 12.757 -99.200 -91.000 TYR 28 0.840 16.368 -9.538 11.393 -99.200 -91.000 TYR 64 0.840 8.396 4.621 30.115 -99.200 -91.000 TRP 77 1.040 15.499 2.164 0.305 -99.200 -91.000 TRP6 77 1.020 17.474 1.607 1.493 -99.200 -91.000 TYR 92 0.840 -6.414 -0.887 24.044 -99.200 -91.000 HIS 98 0.900 -17.492 0.750 28.792 -99.200 -91.000 HIS 109 0.900 4.442 9.435 35.013 -99.200 -91.000 TYR 117 0.840 15.985 9.413 26.023 -99.200 -91.000 PHE 123 1.000 17.566 13.272 18.358 -99.200 -91.000 HIS 125 0.900 7.102 12.560 17.619 -99.200 -91.000 HIS 139 0.900 -2.612 -1.663 33.065 -99.200 -91.000 TYR 140 0.840 6.457 -0.721 28.110 -99.200 -91.000 PHE 146 1.000 10.698 9.119 17.480 -99.200 -91.000 TYR 158 0.840 14.697 28.796 16.734 -99.200 -91.000 TYR 159 0.840 13.662 21.845 11.303 -99.200 -91.000 TRP 164 1.040 4.244 21.213 8.562 -99.200 -91.000 TRP6 164 1.020 4.844 23.461 9.022 -99.200 -91.000 TRP 168 1.040 -2.482 16.164 17.398 -99.200 -91.000 TRP6 168 1.020 -3.951 15.720 15.586 -99.200 -91.000 TYR 169 0.840 2.872 20.909 13.675 -99.200 -91.000 TYR 176 0.840 6.535 34.456 15.055 -99.200 -91.000 TYR 177 0.840 6.435 29.499 8.297 -99.200 -91.000 PHE 179 1.000 7.477 22.991 13.475 -99.200 -91.000 TRP 186 1.040 -0.441 23.627 21.190 -99.200 -91.000 TRP6 186 1.020 -1.171 25.710 22.043 -99.200 -91.000 PHE 188 1.000 1.939 14.771 27.564 -99.200 -91.000 TRP 193 1.040 -9.980 17.508 24.430 -99.200 -91.000 TRP6 193 1.020 -10.998 16.468 22.551 -99.200 -91.000 PHE 196 1.000 -7.188 12.071 30.964 -99.200 -91.000 TYR 198 0.840 -12.286 6.760 27.572 -99.200 -91.000 TYR 203 0.840 -8.198 22.259 18.395 -99.200 -91.000 TYR 232 0.840 -10.114 21.523 30.568 -99.200 -91.000 TRP 239 1.040 -3.690 22.684 24.797 -99.200 -91.000 TRP6 239 1.020 -5.882 22.045 25.430 -99.200 -91.000 TYR 241 0.840 -0.694 32.857 21.245 -99.200 -91.000 PHE 249 1.000 7.228 17.157 26.610 -99.200 -91.000 TYR 259 0.840 -4.558 13.787 39.593 -99.200 -91.000 TYR 260 0.840 -0.005 6.055 38.018 -99.200 -91.000 TYR 261 0.840 4.295 8.355 42.152 -99.200 -91.000 HIS 268 0.900 -3.225 0.409 46.528 -99.200 -91.000 HIS 269 0.900 -6.111 5.738 52.128 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3fqeA1 VAL 363 HA -0.11 0.01 0.24 -0.75 4.13 3.51 3fqeA1 VAL 363 HB -0.06 0.05 0.05 -0.04 2.12 2.11 3fqeA1 VAL 363 HG13 0.03 -0.01 0.01 -0.04 0.97 0.96 3fqeA1 VAL 363 HG23 -0.23 -0.01 -0.07 -0.04 0.95 0.59 3fqeA1 TYR 364 H 0.13 0.17 0.11 -0.55 8.29 8.15 3fqeA1 TYR 364 HA 0.04 0.16 0.98 -0.75 4.56 4.99 3fqeA1 TYR 364 HB2 0.04 -0.01 0.16 -0.04 3.06 3.20 3fqeA1 TYR 364 HB3 0.04 0.01 0.02 -0.04 2.98 3.01 3fqeA1 TYR 364 HD2 0.07 0.01 0.01 -0.04 7.15 7.20 3fqeA1 TYR 364 HE2 0.26 -0.03 -0.06 -0.04 6.85 6.99 3fqeA1 LEU 365 H 0.08 0.66 0.35 -0.55 8.37 8.92 3fqeA1 LEU 365 HA 0.11 0.17 0.63 -0.75 4.35 4.50 3fqeA1 LEU 365 HB2 -0.04 -0.02 -0.21 -0.04 1.64 1.33 3fqeA1 LEU 365 HB3 -0.09 -0.05 -0.15 -0.04 1.64 1.31 3fqeA1 LEU 365 HG -0.16 0.03 -0.24 -0.04 1.64 1.22 3fqeA1 LEU 365 HD13 -0.60 -0.02 -0.33 -0.04 0.93 -0.07 3fqeA1 LEU 365 HD23 -0.27 0.05 -0.33 -0.04 0.89 0.30 3fqeA1 ASP 366 H 0.31 0.21 0.07 -0.55 8.40 8.44 3fqeA1 ASP 366 HA 0.08 0.11 0.67 -0.75 4.63 4.74 3fqeA1 ASP 366 HB2 0.09 0.11 0.06 -0.04 2.71 2.93 3fqeA1 ASP 366 HB3 0.11 0.03 0.18 -0.04 2.70 2.98 3fqeA1 ARG 367 H 0.05 0.24 0.14 -0.55 8.46 8.34 3fqeA1 ARG 367 HA 0.08 0.06 0.23 -0.75 4.34 3.96 3fqeA1 ARG 367 HB2 0.00 0.04 0.06 -0.04 1.90 1.96 3fqeA1 ARG 367 HB3 0.01 -0.01 0.07 -0.04 1.80 1.83 3fqeA1 ARG 367 HG2 -0.01 -0.03 -0.01 -0.04 1.67 1.58 3fqeA1 ARG 367 HG3 0.01 0.06 -0.13 -0.04 1.67 1.57 3fqeA1 ARG 367 HD2 0.04 0.05 0.07 -0.04 3.22 3.34 3fqeA1 ARG 367 HD3 0.01 -0.03 -0.06 -0.04 3.22 3.10 3fqeA1 LYS 368 H 0.03 0.02 -0.31 -0.55 8.42 7.61 3fqeA1 LYS 368 HA 0.01 0.11 0.40 -0.75 4.32 4.09 3fqeA1 LYS 368 HB2 -0.00 0.03 0.07 -0.04 1.87 1.93 3fqeA1 LYS 368 HB3 0.00 -0.05 0.07 -0.04 1.79 1.78 3fqeA1 LYS 368 HG2 -0.00 -0.09 -0.04 -0.04 1.46 1.28 3fqeA1 LYS 368 HG3 -0.02 0.06 -0.24 -0.04 1.46 1.22 3fqeA1 LYS 368 HD2 -0.01 0.01 -0.02 -0.04 1.69 1.63 3fqeA1 LYS 368 HD3 -0.00 -0.03 -0.01 -0.04 1.68 1.60 3fqeA1 LYS 368 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.91 3fqeA1 LYS 368 HE3 -0.02 0.04 -0.05 -0.04 2.99 2.91 3fqeA1 LEU 369 H 0.01 0.28 -0.20 -0.55 8.37 7.91 3fqeA1 LEU 369 HA -0.11 0.08 0.47 -0.75 4.35 4.04 3fqeA1 LEU 369 HB2 -0.32 0.08 0.08 -0.04 1.64 1.44 3fqeA1 LEU 369 HB3 -0.64 -0.07 0.19 -0.04 1.64 1.08 3fqeA1 LEU 369 HG -0.08 -0.12 0.03 -0.04 1.64 1.43 3fqeA1 LEU 369 HD13 -0.14 0.04 0.04 -0.04 0.93 0.82 3fqeA1 LEU 369 HD23 -0.13 0.02 -0.00 -0.04 0.89 0.74 3fqeA1 LEU 370 H 0.08 0.44 -0.57 -0.55 8.37 7.76 3fqeA1 LEU 370 HA 0.20 0.30 1.01 -0.75 4.35 5.11 3fqeA1 LEU 370 HB2 0.30 -0.06 -0.18 -0.04 1.64 1.66 3fqeA1 LEU 370 HB3 0.12 0.07 0.06 -0.04 1.64 1.84 3fqeA1 LEU 370 HG 0.09 -0.04 -0.34 -0.04 1.64 1.30 3fqeA1 LEU 370 HD13 0.14 0.05 -0.24 -0.04 0.93 0.84 3fqeA1 LEU 370 HD23 0.04 -0.02 -0.22 -0.04 0.89 0.65 3fqeA1 THR 371 H 0.15 0.53 0.25 -0.55 8.28 8.65 3fqeA1 THR 371 HA 0.08 0.18 0.95 -0.75 4.39 4.85 3fqeA1 THR 371 HB 0.33 -0.10 0.18 -0.04 4.32 4.69 3fqeA1 THR 371 HG23 0.10 0.03 -0.04 -0.04 1.22 1.26 3fqeA1 LEU 372 H 0.05 0.15 0.04 -0.55 8.37 8.08 3fqeA1 LEU 372 HA 0.01 0.10 0.60 -0.75 4.35 4.30 3fqeA1 LEU 372 HB2 0.03 -0.04 0.01 -0.04 1.64 1.61 3fqeA1 LEU 372 HB3 0.02 0.14 0.01 -0.04 1.64 1.77 3fqeA1 LEU 372 HG 0.03 -0.02 -0.10 -0.04 1.64 1.51 3fqeA1 LEU 372 HD13 0.02 -0.00 -0.07 -0.04 0.93 0.83 3fqeA1 LEU 372 HD23 0.01 -0.00 -0.18 -0.04 0.89 0.68 3fqeA1 GLU 373 H -0.01 0.40 0.28 -0.55 8.60 8.73 3fqeA1 GLU 373 HA 0.04 0.12 0.85 -0.75 4.29 4.54 3fqeA1 GLU 373 HB2 -0.02 0.15 0.14 -0.04 2.09 2.32 3fqeA1 GLU 373 HB3 0.02 -0.12 0.05 -0.04 1.99 1.90 3fqeA1 GLU 373 HG2 0.10 -0.02 0.01 -0.04 2.34 2.39 3fqeA1 GLU 373 HG3 0.04 0.06 -0.18 -0.04 2.34 2.22 3fqeA1 ASP 374 H 0.03 0.08 0.12 -0.55 8.40 8.08 3fqeA1 ASP 374 HA 0.02 0.09 0.29 -0.75 4.63 4.27 3fqeA1 ASP 374 HB2 0.02 -0.08 0.15 -0.04 2.71 2.76 3fqeA1 ASP 374 HB3 0.01 0.02 0.02 -0.04 2.70 2.72 3fqeA1 LYS 375 H 0.01 -0.01 0.04 -0.55 8.42 7.92 3fqeA1 LYS 375 HA 0.01 0.00 0.40 -0.75 4.32 3.97 3fqeA1 LYS 375 HB2 0.01 0.11 -0.04 -0.04 1.87 1.91 3fqeA1 LYS 375 HB3 0.01 -0.01 0.10 -0.04 1.79 1.85 3fqeA1 LYS 375 HG2 0.02 -0.06 0.04 -0.04 1.46 1.42 3fqeA1 LYS 375 HG3 0.01 -0.02 -0.03 -0.04 1.46 1.37 3fqeA1 LYS 375 HD2 0.01 0.07 -0.10 -0.04 1.69 1.63 3fqeA1 LYS 375 HD3 0.02 0.01 -0.02 -0.04 1.68 1.64 3fqeA1 LYS 375 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 3fqeA1 LYS 375 HE3 -0.00 -0.06 -0.05 -0.04 2.99 2.84 3fqeA1 GLU 376 H 0.00 0.10 0.22 -0.55 8.60 8.37 3fqeA1 GLU 376 HA 0.01 0.16 1.02 -0.75 4.29 4.73 3fqeA1 GLU 376 HB2 0.00 0.03 0.15 -0.04 2.09 2.23 3fqeA1 GLU 376 HB3 0.00 0.05 0.10 -0.04 1.99 2.11 3fqeA1 GLU 376 HG2 -0.00 -0.05 0.13 -0.04 2.34 2.38 3fqeA1 GLU 376 HG3 -0.00 0.00 -0.07 -0.04 2.34 2.23 3fqeA1 LEU 377 H 0.01 0.60 0.44 -0.55 8.37 8.88 3fqeA1 LEU 377 HA 0.01 0.10 0.46 -0.75 4.35 4.17 3fqeA1 LEU 377 HB2 0.01 0.01 0.01 -0.04 1.64 1.64 3fqeA1 LEU 377 HB3 0.01 0.00 0.02 -0.04 1.64 1.63 3fqeA1 LEU 377 HG -0.00 -0.02 0.00 -0.04 1.64 1.59 3fqeA1 LEU 377 HD13 -0.01 -0.01 -0.13 -0.04 0.93 0.73 3fqeA1 LEU 377 HD23 0.00 0.01 -0.06 -0.04 0.89 0.81 3fqeA1 GLY 378 H 0.02 0.32 0.24 -0.55 8.43 8.46 3fqeA1 GLY 378 HA2 0.01 0.15 0.57 -0.51 4.01 4.23 3fqeA1 GLY 378 HA3 0.03 0.01 0.31 -0.51 4.01 3.86 3fqeA1 SER 379 H -0.01 0.29 0.21 -0.55 8.46 8.40 3fqeA1 SER 379 HA -0.16 0.13 0.95 -0.75 4.49 4.66 3fqeA1 SER 379 HB2 -0.06 0.03 -0.21 -0.04 3.95 3.67 3fqeA1 SER 379 HB3 -0.06 -0.03 -0.00 -0.04 3.93 3.80 3fqeA1 GLY 380 H -0.64 0.59 0.26 -0.55 8.43 8.09 3fqeA1 GLY 380 HA2 -0.12 0.19 0.57 -0.51 4.01 4.14 3fqeA1 GLY 380 HA3 -0.27 -0.04 0.35 -0.51 4.01 3.54 3fqeA1 ASN 381 H -0.02 0.16 0.14 -0.55 8.53 8.27 3fqeA1 ASN 381 HA -0.08 0.15 0.47 -0.75 4.76 4.55 3fqeA1 ASN 381 HB2 0.03 0.01 0.14 -0.04 2.88 3.02 3fqeA1 ASN 381 HB3 0.06 0.01 0.02 -0.04 2.79 2.84 3fqeA1 ASN 381 HD21 0.02 0.02 0.01 -0.04 7.03 7.03 3fqeA1 ASN 381 HD22 0.04 -0.02 -0.05 -0.04 7.74 7.67 3fqeA1 PHE 382 H 0.08 0.02 -0.16 -0.55 8.34 7.72 3fqeA1 PHE 382 HA 0.01 0.03 0.35 -0.75 4.62 4.26 3fqeA1 PHE 382 HB2 0.01 0.00 -0.07 -0.04 3.15 3.06 3fqeA1 PHE 382 HB3 0.01 0.01 0.02 -0.04 3.06 3.05 3fqeA1 PHE 382 HD2 0.01 -0.01 -0.30 -0.04 7.28 6.94 3fqeA1 PHE 382 HE2 -0.00 0.14 -0.26 -0.04 7.38 7.23 3fqeA1 PHE 382 HZ -0.00 0.02 -0.32 -0.04 7.32 6.98 3fqeA1 GLY 383 H -0.85 0.23 -0.46 -0.55 8.43 6.80 3fqeA1 GLY 383 HA2 -0.14 0.04 0.31 -0.51 4.01 3.71 3fqeA1 GLY 383 HA3 -0.01 0.27 0.62 -0.51 4.01 4.38 3fqeA1 THR 384 H 0.07 0.62 0.24 -0.55 8.28 8.66 3fqeA1 THR 384 HA -0.12 0.20 1.17 -0.75 4.39 4.88 3fqeA1 THR 384 HB 0.01 0.05 0.09 -0.04 4.32 4.43 3fqeA1 THR 384 HG23 -0.04 0.00 -0.11 -0.04 1.22 1.03 3fqeA1 VAL 385 H 0.06 0.51 0.24 -0.55 8.24 8.49 3fqeA1 VAL 385 HA 0.12 0.39 0.98 -0.75 4.13 4.87 3fqeA1 VAL 385 HB 0.08 -0.10 0.08 -0.04 2.12 2.14 3fqeA1 VAL 385 HG13 0.04 0.01 -0.17 -0.04 0.97 0.81 3fqeA1 VAL 385 HG23 0.25 -0.01 -0.21 -0.04 0.95 0.94 3fqeA1 LYS 386 H 0.04 0.54 0.29 -0.55 8.42 8.74 3fqeA1 LYS 386 HA 0.01 0.09 1.05 -0.75 4.32 4.71 3fqeA1 LYS 386 HB2 0.01 -0.06 0.04 -0.04 1.87 1.82 3fqeA1 LYS 386 HB3 -0.00 0.18 0.14 -0.04 1.79 2.07 3fqeA1 LYS 386 HG2 0.01 0.07 0.01 -0.04 1.46 1.51 3fqeA1 LYS 386 HG3 0.03 -0.17 -0.29 -0.04 1.46 0.98 3fqeA1 LYS 386 HD2 0.02 -0.12 -0.05 -0.04 1.69 1.50 3fqeA1 LYS 386 HD3 0.01 0.35 0.03 -0.04 1.68 2.03 3fqeA1 LYS 386 HE2 0.01 0.05 -0.05 -0.04 2.99 2.95 3fqeA1 LYS 386 HE3 0.02 -0.11 -0.05 -0.04 2.99 2.80 3fqeA1 LYS 387 H -0.03 0.21 0.22 -0.55 8.42 8.26 3fqeA1 LYS 387 HA -0.08 0.25 0.85 -0.75 4.32 4.59 3fqeA1 LYS 387 HB2 -0.05 -0.02 0.10 -0.04 1.87 1.85 3fqeA1 LYS 387 HB3 -0.08 -0.03 0.11 -0.04 1.79 1.75 3fqeA1 LYS 387 HG2 -0.30 0.06 0.00 -0.04 1.46 1.19 3fqeA1 LYS 387 HG3 -0.12 0.01 0.07 -0.04 1.46 1.38 3fqeA1 LYS 387 HD2 -0.04 0.01 -0.01 -0.04 1.69 1.61 3fqeA1 LYS 387 HD3 -0.06 -0.03 -0.04 -0.04 1.68 1.51 3fqeA1 LYS 387 HE2 0.03 -0.02 -0.03 -0.04 2.99 2.93 3fqeA1 LYS 387 HE3 -0.16 0.02 -0.02 -0.04 2.99 2.79 3fqeA1 GLY 388 H -0.22 0.57 0.37 -0.55 8.43 8.61 3fqeA1 GLY 388 HA2 -0.33 0.22 0.63 -0.51 4.01 4.02 3fqeA1 GLY 388 HA3 -0.12 -0.02 0.22 -0.51 4.01 3.58 3fqeA1 TYR 389 H 0.06 0.36 0.23 -0.55 8.29 8.39 3fqeA1 TYR 389 HA 0.06 0.27 1.00 -0.75 4.56 5.13 3fqeA1 TYR 389 HB2 0.02 -0.01 0.03 -0.04 3.06 3.05 3fqeA1 TYR 389 HB3 0.02 -0.02 -0.07 -0.04 2.98 2.87 3fqeA1 TYR 389 HD2 0.02 0.04 -0.08 -0.04 7.15 7.09 3fqeA1 TYR 389 HE2 0.01 -0.00 -0.09 -0.04 6.85 6.73 3fqeA1 TYR 390 H 0.22 0.69 0.26 -0.55 8.29 8.92 3fqeA1 TYR 390 HA 0.06 0.42 0.96 -0.75 4.56 5.24 3fqeA1 TYR 390 HB2 0.02 -0.05 -0.21 -0.04 3.06 2.78 3fqeA1 TYR 390 HB3 0.03 -0.04 -0.01 -0.04 2.98 2.92 3fqeA1 TYR 390 HD2 0.02 -0.04 -0.30 -0.04 7.15 6.79 3fqeA1 TYR 390 HE2 0.02 0.03 -0.19 -0.04 6.85 6.66 3fqeA1 GLN 391 H -0.33 0.52 0.17 -0.55 8.47 8.28 3fqeA1 GLN 391 HA -0.08 0.00 0.63 -0.75 4.36 4.16 3fqeA1 GLN 391 HB2 -0.12 -0.04 0.10 -0.04 2.15 2.06 3fqeA1 GLN 391 HB3 -0.26 -0.04 0.24 -0.04 2.02 1.91 3fqeA1 GLN 391 HG2 -0.09 -0.08 -0.01 -0.04 2.40 2.17 3fqeA1 GLN 391 HG3 -0.12 0.08 -0.09 -0.04 2.39 2.22 3fqeA1 GLN 391 HE21 -0.03 -0.07 -0.37 -0.04 6.97 6.46 3fqeA1 GLN 391 HE22 -0.05 0.27 -0.25 -0.04 7.69 7.62 3fqeA1 MET 392 H 0.00 0.23 0.35 -0.55 8.47 8.50 3fqeA1 MET 392 HA 0.06 0.08 0.50 -0.75 4.52 4.41 3fqeA1 MET 392 HB2 0.03 0.06 0.08 -0.04 2.15 2.28 3fqeA1 MET 392 HB3 0.05 -0.20 0.19 -0.04 2.03 2.03 3fqeA1 MET 392 HG2 0.11 0.10 0.07 -0.04 2.63 2.88 3fqeA1 MET 392 HG3 0.07 -0.04 -0.01 -0.04 2.56 2.53 3fqeA1 MET 392 HE3 0.05 -0.00 0.01 -0.04 2.10 2.12 3fqeA1 LYS 393 H 0.03 0.09 0.12 -0.55 8.42 8.10 3fqeA1 LYS 393 HA -0.00 0.10 0.25 -0.75 4.32 3.92 3fqeA1 LYS 393 HB2 0.01 -0.05 0.15 -0.04 1.87 1.94 3fqeA1 LYS 393 HB3 0.01 0.02 -0.02 -0.04 1.79 1.75 3fqeA1 LYS 393 HG2 0.02 0.02 0.06 -0.04 1.46 1.51 3fqeA1 LYS 393 HG3 0.02 0.01 0.05 -0.04 1.46 1.49 3fqeA1 LYS 393 HD2 0.01 -0.02 0.02 -0.04 1.69 1.66 3fqeA1 LYS 393 HD3 0.00 0.03 0.07 -0.04 1.68 1.74 3fqeA1 LYS 393 HE2 0.01 0.02 0.01 -0.04 2.99 2.99 3fqeA1 LYS 393 HE3 0.01 -0.00 0.02 -0.04 2.99 2.97 3fqeA1 LYS 394 H 0.00 -0.17 -0.17 -0.55 8.42 7.53 3fqeA1 LYS 394 HA -0.01 0.19 0.59 -0.75 4.32 4.33 3fqeA1 LYS 394 HB2 -0.00 0.10 -0.04 -0.04 1.87 1.88 3fqeA1 LYS 394 HB3 -0.00 -0.10 -0.04 -0.04 1.79 1.61 3fqeA1 LYS 394 HG2 -0.00 -0.00 -0.33 -0.04 1.46 1.08 3fqeA1 LYS 394 HG3 -0.01 0.01 0.01 -0.04 1.46 1.43 3fqeA1 LYS 394 HD2 -0.00 0.01 -0.04 -0.04 1.69 1.62 3fqeA1 LYS 394 HD3 -0.00 -0.03 -0.07 -0.04 1.68 1.54 3fqeA1 LYS 394 HE2 -0.00 -0.02 -0.05 -0.04 2.99 2.88 3fqeA1 LYS 394 HE3 -0.00 0.01 -0.04 -0.04 2.99 2.91 3fqeA1 VAL 395 H 0.00 -0.09 0.06 -0.55 8.24 7.66 3fqeA1 VAL 395 HA -0.00 0.15 0.69 -0.75 4.13 4.21 3fqeA1 VAL 395 HB 0.02 0.15 0.04 -0.04 2.12 2.29 3fqeA1 VAL 395 HG13 0.01 -0.00 0.01 -0.04 0.97 0.95 3fqeA1 VAL 395 HG23 0.02 -0.03 -0.07 -0.04 0.95 0.82 3fqeA1 VAL 396 H 0.00 0.14 0.15 -0.55 8.24 7.98 3fqeA1 VAL 396 HA 0.02 0.16 0.91 -0.75 4.13 4.46 3fqeA1 VAL 396 HB -0.01 -0.03 0.10 -0.04 2.12 2.14 3fqeA1 VAL 396 HG13 0.05 -0.01 -0.24 -0.04 0.97 0.73 3fqeA1 VAL 396 HG23 -0.04 0.02 -0.07 -0.04 0.95 0.82 3fqeA1 LYS 397 H 0.10 0.60 0.22 -0.55 8.42 8.79 3fqeA1 LYS 397 HA 0.08 0.14 1.01 -0.75 4.32 4.79 3fqeA1 LYS 397 HB2 0.07 -0.04 -0.06 -0.04 1.87 1.80 3fqeA1 LYS 397 HB3 0.12 0.02 0.09 -0.04 1.79 1.98 3fqeA1 LYS 397 HG2 0.04 0.15 -0.09 -0.04 1.46 1.53 3fqeA1 LYS 397 HG3 0.04 -0.02 0.09 -0.04 1.46 1.53 3fqeA1 LYS 397 HD2 0.03 -0.03 -0.02 -0.04 1.69 1.64 3fqeA1 LYS 397 HD3 0.05 0.00 -0.05 -0.04 1.68 1.63 3fqeA1 LYS 397 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.94 3fqeA1 LYS 397 HE3 0.00 0.01 0.02 -0.04 2.99 2.98 3fqeA1 THR 398 H 0.08 0.13 0.18 -0.55 8.28 8.13 3fqeA1 THR 398 HA 0.05 0.22 0.73 -0.75 4.39 4.63 3fqeA1 THR 398 HB 0.02 -0.05 0.14 -0.04 4.32 4.40 3fqeA1 THR 398 HG23 -0.06 0.02 0.01 -0.04 1.22 1.15 3fqeA1 VAL 399 H -0.12 0.69 0.36 -0.55 8.24 8.62 3fqeA1 VAL 399 HA -0.03 0.15 1.01 -0.75 4.13 4.51 3fqeA1 VAL 399 HB -0.04 0.13 -0.08 -0.04 2.12 2.09 3fqeA1 VAL 399 HG13 0.02 0.01 -0.43 -0.04 0.97 0.52 3fqeA1 VAL 399 HG23 -0.02 -0.01 -0.49 -0.04 0.95 0.39 3fqeA1 ALA 400 H -0.04 0.62 0.09 -0.55 8.40 8.52 3fqeA1 ALA 400 HA -0.04 0.24 0.87 -0.75 4.34 4.65 3fqeA1 ALA 400 HB3 -0.02 -0.02 -0.01 -0.04 1.41 1.31 3fqeA1 VAL 401 H -0.01 0.67 0.26 -0.55 8.24 8.61 3fqeA1 VAL 401 HA -0.02 0.34 1.07 -0.75 4.13 4.77 3fqeA1 VAL 401 HB 0.01 -0.03 -0.03 -0.04 2.12 2.03 3fqeA1 VAL 401 HG13 0.02 -0.01 -0.36 -0.04 0.97 0.58 3fqeA1 VAL 401 HG23 -0.02 -0.00 -0.37 -0.04 0.95 0.52 3fqeA1 LYS 402 H -0.02 0.67 0.31 -0.55 8.42 8.83 3fqeA1 LYS 402 HA 0.12 0.28 1.01 -0.75 4.32 4.98 3fqeA1 LYS 402 HB2 -0.11 -0.02 0.20 -0.04 1.87 1.90 3fqeA1 LYS 402 HB3 -0.22 -0.03 -0.06 -0.04 1.79 1.45 3fqeA1 LYS 402 HG2 -0.14 0.04 -0.06 -0.04 1.46 1.26 3fqeA1 LYS 402 HG3 -0.11 0.02 -0.08 -0.04 1.46 1.25 3fqeA1 LYS 402 HD2 -0.33 0.00 -0.05 -0.04 1.69 1.27 3fqeA1 LYS 402 HD3 -1.06 -0.03 -0.10 -0.04 1.68 0.46 3fqeA1 LYS 402 HE2 -0.21 0.03 -0.09 -0.04 2.99 2.68 3fqeA1 LYS 402 HE3 -0.15 0.01 -0.06 -0.04 2.99 2.75 3fqeA1 ILE 403 H 0.23 0.72 0.25 -0.55 8.25 8.90 3fqeA1 ILE 403 HA 0.12 0.25 0.99 -0.75 4.18 4.78 3fqeA1 ILE 403 HB 0.09 -0.07 0.09 -0.04 1.89 1.96 3fqeA1 ILE 403 HG12 0.06 -0.00 -0.36 -0.04 1.49 1.15 3fqeA1 ILE 403 HG13 0.07 0.08 -0.36 -0.04 1.21 0.97 3fqeA1 ILE 403 HG23 0.06 0.04 -0.12 -0.04 0.93 0.87 3fqeA1 ILE 403 HD13 0.04 -0.00 -0.12 -0.04 0.88 0.75 3fqeA1 LEU 404 H 0.16 0.43 0.19 -0.55 8.37 8.60 3fqeA1 LEU 404 HA 0.21 0.19 0.42 -0.75 4.35 4.42 3fqeA1 LEU 404 HB2 0.19 -0.06 0.16 -0.04 1.64 1.89 3fqeA1 LEU 404 HB3 0.14 -0.05 0.04 -0.04 1.64 1.74 3fqeA1 LEU 404 HG 0.16 0.08 -0.01 -0.04 1.64 1.83 3fqeA1 LEU 404 HD13 0.17 -0.03 -0.08 -0.04 0.93 0.94 3fqeA1 LEU 404 HD23 0.14 -0.00 -0.06 -0.04 0.89 0.93 3fqeA1 LYS 405 H 0.09 0.51 0.33 -0.55 8.42 8.79 3fqeA1 LYS 405 HA 0.04 0.23 0.82 -0.75 4.32 4.67 3fqeA1 LYS 405 HB2 -0.00 0.01 0.10 -0.04 1.87 1.93 3fqeA1 LYS 405 HB3 0.02 0.02 0.13 -0.04 1.79 1.91 3fqeA1 LYS 405 HG2 0.02 -0.02 0.09 -0.04 1.46 1.50 3fqeA1 LYS 405 HG3 0.01 0.01 0.07 -0.04 1.46 1.51 3fqeA1 LYS 405 HD2 -0.02 0.02 0.02 -0.04 1.69 1.67 3fqeA1 LYS 405 HD3 -0.00 -0.00 0.04 -0.04 1.68 1.67 3fqeA1 LYS 405 HE2 0.00 -0.01 0.03 -0.04 2.99 2.97 3fqeA1 LYS 405 HE3 -0.00 0.00 0.02 -0.04 2.99 2.97 3fqeA1 PRO 411 HA 0.02 -0.03 0.25 -0.51 4.44 4.17 3fqeA1 PRO 411 HB2 0.01 0.03 -0.05 -0.04 2.28 2.23 3fqeA1 PRO 411 HB3 0.03 0.05 0.08 -0.04 2.02 2.13 3fqeA1 PRO 411 HG2 0.01 -0.03 0.07 -0.04 2.03 2.04 3fqeA1 PRO 411 HG3 0.02 0.07 0.05 -0.04 2.03 2.13 3fqeA1 PRO 411 HD2 0.02 -0.00 0.12 -0.04 3.68 3.78 3fqeA1 PRO 411 HD3 0.03 0.08 0.10 -0.04 3.65 3.82 3fqeA1 ALA 412 H 0.01 0.23 0.14 -0.55 8.40 8.24 3fqeA1 ALA 412 HA -0.00 0.13 0.53 -0.75 4.34 4.23 3fqeA1 ALA 412 HB3 0.01 0.03 0.11 -0.04 1.41 1.53 3fqeA1 LEU 413 H 0.02 0.13 -0.00 -0.55 8.37 7.98 3fqeA1 LEU 413 HA 0.02 0.10 0.39 -0.75 4.35 4.11 3fqeA1 LEU 413 HB2 0.05 0.01 0.19 -0.04 1.64 1.84 3fqeA1 LEU 413 HB3 0.06 0.03 0.02 -0.04 1.64 1.72 3fqeA1 LEU 413 HG 0.11 -0.03 0.06 -0.04 1.64 1.74 3fqeA1 LEU 413 HD13 0.07 0.00 -0.03 -0.04 0.93 0.93 3fqeA1 LEU 413 HD23 0.09 0.01 0.13 -0.04 0.89 1.08 3fqeA1 LYS 414 H 0.00 0.08 -0.31 -0.55 8.42 7.64 3fqeA1 LYS 414 HA -0.12 0.02 0.33 -0.75 4.32 3.80 3fqeA1 LYS 414 HB2 -0.05 0.11 0.10 -0.04 1.87 1.99 3fqeA1 LYS 414 HB3 -0.25 0.04 -0.05 -0.04 1.79 1.50 3fqeA1 LYS 414 HG2 0.19 0.05 -0.01 -0.04 1.46 1.66 3fqeA1 LYS 414 HG3 0.14 -0.05 -0.03 -0.04 1.46 1.49 3fqeA1 LYS 414 HD2 0.06 -0.02 0.05 -0.04 1.69 1.74 3fqeA1 LYS 414 HD3 0.15 0.07 -0.03 -0.04 1.68 1.83 3fqeA1 LYS 414 HE2 0.07 -0.17 -0.17 -0.04 2.99 2.68 3fqeA1 LYS 414 HE3 0.07 0.07 -0.01 -0.04 2.99 3.08 3fqeA1 ASP 415 H -0.08 0.45 -0.15 -0.55 8.40 8.07 3fqeA1 ASP 415 HA -0.17 0.01 0.42 -0.75 4.63 4.14 3fqeA1 ASP 415 HB2 -0.05 0.12 0.15 -0.04 2.71 2.89 3fqeA1 ASP 415 HB3 -0.06 -0.01 0.04 -0.04 2.70 2.63 3fqeA1 GLU 416 H -0.06 0.43 -0.21 -0.55 8.60 8.22 3fqeA1 GLU 416 HA -0.06 0.07 0.51 -0.75 4.29 4.06 3fqeA1 GLU 416 HB2 -0.02 0.08 0.21 -0.04 2.09 2.32 3fqeA1 GLU 416 HB3 -0.03 -0.06 0.01 -0.04 1.99 1.87 3fqeA1 GLU 416 HG2 -0.00 0.04 0.04 -0.04 2.34 2.37 3fqeA1 GLU 416 HG3 -0.02 -0.01 0.05 -0.04 2.34 2.32 3fqeA1 LEU 417 H -0.10 0.49 -0.13 -0.55 8.37 8.09 3fqeA1 LEU 417 HA -0.11 -0.00 0.50 -0.75 4.35 3.99 3fqeA1 LEU 417 HB2 -0.07 0.03 0.07 -0.04 1.64 1.64 3fqeA1 LEU 417 HB3 -0.18 0.12 0.05 -0.04 1.64 1.59 3fqeA1 LEU 417 HG -0.08 -0.04 -0.05 -0.04 1.64 1.42 3fqeA1 LEU 417 HD13 -0.06 -0.01 -0.10 -0.04 0.93 0.72 3fqeA1 LEU 417 HD23 0.07 -0.01 -0.28 -0.04 0.89 0.63 3fqeA1 LEU 418 H -0.24 0.43 -0.10 -0.55 8.37 7.91 3fqeA1 LEU 418 HA -0.22 0.02 0.46 -0.75 4.35 3.86 3fqeA1 LEU 418 HB2 -0.20 0.11 0.11 -0.04 1.64 1.61 3fqeA1 LEU 418 HB3 -0.20 -0.01 0.02 -0.04 1.64 1.40 3fqeA1 LEU 418 HG -0.53 0.18 0.02 -0.04 1.64 1.26 3fqeA1 LEU 418 HD13 -0.32 -0.01 -0.03 -0.04 0.93 0.53 3fqeA1 LEU 418 HD23 -0.87 -0.02 -0.06 -0.04 0.89 -0.10 3fqeA1 ALA 419 H -0.12 0.55 -0.12 -0.55 8.40 8.17 3fqeA1 ALA 419 HA -0.07 0.03 0.48 -0.75 4.34 4.03 3fqeA1 ALA 419 HB3 -0.06 0.04 0.11 -0.04 1.41 1.45 3fqeA1 GLU 420 H -0.09 0.54 -0.10 -0.55 8.60 8.41 3fqeA1 GLU 420 HA -0.07 0.12 0.33 -0.75 4.29 3.91 3fqeA1 GLU 420 HB2 -0.08 0.05 0.01 -0.04 2.09 2.03 3fqeA1 GLU 420 HB3 -0.10 0.11 0.15 -0.04 1.99 2.11 3fqeA1 GLU 420 HG2 -0.09 0.05 -0.33 -0.04 2.34 1.93 3fqeA1 GLU 420 HG3 -0.03 -0.07 -0.17 -0.04 2.34 2.03 3fqeA1 ALA 421 H -0.12 0.50 -0.30 -0.55 8.40 7.93 3fqeA1 ALA 421 HA -0.13 -0.02 0.45 -0.75 4.34 3.88 3fqeA1 ALA 421 HB3 -0.13 0.02 0.05 -0.04 1.41 1.31 3fqeA1 ASN 422 H -0.11 0.52 -0.16 -0.55 8.53 8.24 3fqeA1 ASN 422 HA -0.09 0.01 0.47 -0.75 4.76 4.40 3fqeA1 ASN 422 HB2 -0.07 0.01 0.14 -0.04 2.88 2.92 3fqeA1 ASN 422 HB3 -0.06 0.13 0.16 -0.04 2.79 2.98 3fqeA1 ASN 422 HD21 0.00 -0.04 -0.04 -0.04 7.03 6.91 3fqeA1 ASN 422 HD22 -0.01 0.02 -0.06 -0.04 7.74 7.65 3fqeA1 VAL 423 H -0.12 0.45 -0.28 -0.55 8.24 7.74 3fqeA1 VAL 423 HA -0.13 0.06 0.53 -0.75 4.13 3.84 3fqeA1 VAL 423 HB -0.19 0.09 0.10 -0.04 2.12 2.08 3fqeA1 VAL 423 HG13 -0.54 -0.02 -0.21 -0.04 0.97 0.15 3fqeA1 VAL 423 HG23 0.05 0.05 -0.12 -0.04 0.95 0.88 3fqeA1 MET 424 H -0.27 0.45 -0.07 -0.55 8.47 8.03 3fqeA1 MET 424 HA -0.56 0.03 0.31 -0.75 4.52 3.55 3fqeA1 MET 424 HB2 -0.22 0.04 0.11 -0.04 2.15 2.05 3fqeA1 MET 424 HB3 -0.26 -0.02 0.04 -0.04 2.03 1.75 3fqeA1 MET 424 HG2 -0.71 -0.02 -0.03 -0.04 2.63 1.84 3fqeA1 MET 424 HG3 -0.31 0.20 0.06 -0.04 2.56 2.47 3fqeA1 MET 424 HE3 -0.05 0.00 -0.20 -0.04 2.10 1.81 3fqeA1 GLN 425 H -0.18 0.48 -0.23 -0.55 8.47 8.00 3fqeA1 GLN 425 HA -0.12 0.02 0.43 -0.75 4.36 3.94 3fqeA1 GLN 425 HB2 -0.11 -0.00 0.08 -0.04 2.15 2.08 3fqeA1 GLN 425 HB3 -0.10 0.15 0.06 -0.04 2.02 2.10 3fqeA1 GLN 425 HG2 -0.05 0.01 -0.25 -0.04 2.40 2.06 3fqeA1 GLN 425 HG3 -0.07 -0.02 0.03 -0.04 2.39 2.29 3fqeA1 GLN 425 HE21 -0.03 -0.06 -0.02 -0.04 6.97 6.83 3fqeA1 GLN 425 HE22 -0.03 -0.01 -0.03 -0.04 7.69 7.59 3fqeA1 GLN 426 H -0.17 0.33 -0.46 -0.55 8.47 7.62 3fqeA1 GLN 426 HA -0.04 0.04 0.48 -0.75 4.36 4.09 3fqeA1 GLN 426 HB2 -0.15 0.11 0.05 -0.04 2.15 2.12 3fqeA1 GLN 426 HB3 0.07 -0.08 0.12 -0.04 2.02 2.09 3fqeA1 GLN 426 HG2 0.01 -0.09 -0.01 -0.04 2.40 2.27 3fqeA1 GLN 426 HG3 -0.04 0.31 0.12 -0.04 2.39 2.73 3fqeA1 GLN 426 HE21 0.17 -0.12 -0.04 -0.04 6.97 6.93 3fqeA1 GLN 426 HE22 0.06 0.35 -0.07 -0.04 7.69 7.98 3fqeA1 LEU 427 H -0.20 0.50 -0.42 -0.55 8.37 7.71 3fqeA1 LEU 427 HA 0.04 0.06 0.61 -0.75 4.35 4.31 3fqeA1 LEU 427 HB2 -0.28 0.10 0.11 -0.04 1.64 1.53 3fqeA1 LEU 427 HB3 -0.06 -0.11 -0.08 -0.04 1.64 1.34 3fqeA1 LEU 427 HG -0.59 0.29 -0.06 -0.04 1.64 1.25 3fqeA1 LEU 427 HD13 -0.76 -0.04 -0.14 -0.04 0.93 -0.06 3fqeA1 LEU 427 HD23 -0.58 -0.01 -0.20 -0.04 0.89 0.06 3fqeA1 ASP 428 H 0.13 0.16 0.06 -0.55 8.40 8.20 3fqeA1 ASP 428 HA -0.11 0.16 0.83 -0.75 4.63 4.76 3fqeA1 ASP 428 HB2 -0.03 0.11 -0.18 -0.04 2.71 2.57 3fqeA1 ASP 428 HB3 0.00 -0.02 0.14 -0.04 2.70 2.79 3fqeA1 ASN 429 H -0.21 0.40 0.07 -0.55 8.53 8.23 3fqeA1 ASN 429 HA -0.36 0.18 0.70 -0.75 4.76 4.53 3fqeA1 ASN 429 HB2 -1.48 0.11 -0.25 -0.04 2.88 1.21 3fqeA1 ASN 429 HB3 -0.36 -0.02 -0.06 -0.04 2.79 2.30 3fqeA1 ASN 429 HD21 -0.04 -0.02 0.02 -0.04 7.03 6.94 3fqeA1 ASN 429 HD22 -0.45 0.12 0.12 -0.04 7.74 7.50 3fqeA1 PRO 430 HA -0.19 0.13 0.46 -0.51 4.44 4.34 3fqeA1 PRO 430 HB2 -1.18 0.03 -0.01 -0.04 2.28 1.08 3fqeA1 PRO 430 HB3 -0.35 0.03 0.10 -0.04 2.02 1.76 3fqeA1 PRO 430 HG2 -0.23 0.04 0.07 -0.04 2.03 1.86 3fqeA1 PRO 430 HG3 -0.19 0.06 0.06 -0.04 2.03 1.91 3fqeA1 PRO 430 HD2 -0.20 0.08 0.18 -0.04 3.68 3.70 3fqeA1 PRO 430 HD3 -0.21 0.18 0.19 -0.04 3.65 3.77 3fqeA1 TYR 431 H -0.15 0.05 -0.40 -0.55 8.29 7.24 3fqeA1 TYR 431 HA 0.06 0.30 0.81 -0.75 4.56 4.98 3fqeA1 TYR 431 HB2 -0.04 -0.09 0.10 -0.04 3.06 2.98 3fqeA1 TYR 431 HB3 -0.01 0.06 0.15 -0.04 2.98 3.14 3fqeA1 TYR 431 HD2 0.07 0.12 -0.04 -0.04 7.15 7.25 3fqeA1 TYR 431 HE2 -0.03 0.00 -0.01 -0.04 6.85 6.76 3fqeA1 ILE 432 H -0.06 0.47 -0.33 -0.55 8.25 7.79 3fqeA1 ILE 432 HA 0.10 0.06 0.95 -0.75 4.18 4.53 3fqeA1 ILE 432 HB -0.04 -0.04 -0.01 -0.04 1.89 1.76 3fqeA1 ILE 432 HG12 0.22 0.03 -0.02 -0.04 1.49 1.67 3fqeA1 ILE 432 HG13 0.11 -0.17 -0.42 -0.04 1.21 0.69 3fqeA1 ILE 432 HG23 0.04 0.07 -0.17 -0.04 0.93 0.83 3fqeA1 ILE 432 HD13 0.23 0.02 -0.10 -0.04 0.88 0.99 3fqeA1 VAL 433 H 0.08 0.58 0.12 -0.55 8.24 8.47 3fqeA1 VAL 433 HA -0.06 -0.02 0.28 -0.75 4.13 3.58 3fqeA1 VAL 433 HB 0.07 -0.04 0.07 -0.04 2.12 2.19 3fqeA1 VAL 433 HG13 -0.03 -0.01 -0.21 -0.04 0.97 0.68 3fqeA1 VAL 433 HG23 -0.03 -0.01 -0.22 -0.04 0.95 0.65 3fqeA1 ARG 434 H -0.07 0.05 0.16 -0.55 8.46 8.05 3fqeA1 ARG 434 HA -0.10 0.26 0.80 -0.75 4.34 4.55 3fqeA1 ARG 434 HB2 -0.08 0.09 0.08 -0.04 1.90 1.96 3fqeA1 ARG 434 HB3 -0.06 -0.13 0.15 -0.04 1.80 1.71 3fqeA1 ARG 434 HG2 -0.06 -0.09 -0.50 -0.04 1.67 0.97 3fqeA1 ARG 434 HG3 -0.07 0.16 -0.01 -0.04 1.67 1.71 3fqeA1 ARG 434 HD2 -0.05 0.02 -0.01 -0.04 3.22 3.14 3fqeA1 ARG 434 HD3 -0.04 -0.10 -0.03 -0.04 3.22 3.01 3fqeA1 MET 435 H -0.11 0.30 0.11 -0.55 8.47 8.22 3fqeA1 MET 435 HA -0.09 0.02 0.80 -0.75 4.52 4.50 3fqeA1 MET 435 HB2 -0.13 -0.04 0.01 -0.04 2.15 1.95 3fqeA1 MET 435 HB3 -0.12 0.08 -0.00 -0.04 2.03 1.95 3fqeA1 MET 435 HG2 -0.11 0.02 -0.06 -0.04 2.63 2.44 3fqeA1 MET 435 HG3 -0.11 -0.08 -0.03 -0.04 2.56 2.30 3fqeA1 MET 435 HE3 -0.12 0.01 -0.19 -0.04 2.10 1.77 3fqeA1 ILE 436 H -0.10 0.52 0.44 -0.55 8.25 8.56 3fqeA1 ILE 436 HA -0.08 0.09 0.66 -0.75 4.18 4.09 3fqeA1 ILE 436 HB -0.16 0.03 -0.13 -0.04 1.89 1.58 3fqeA1 ILE 436 HG12 -0.07 -0.11 -0.27 -0.04 1.49 1.00 3fqeA1 ILE 436 HG13 -0.06 -0.01 -0.29 -0.04 1.21 0.81 3fqeA1 ILE 436 HG23 -0.25 -0.01 -0.24 -0.04 0.93 0.38 3fqeA1 ILE 436 HD13 -0.03 0.01 -0.11 -0.04 0.88 0.71 3fqeA1 GLY 437 H -0.13 0.45 0.28 -0.55 8.43 8.48 3fqeA1 GLY 437 HA2 -0.13 0.07 0.31 -0.51 4.01 3.74 3fqeA1 GLY 437 HA3 -0.15 0.12 0.41 -0.51 4.01 3.89 3fqeA1 ILE 438 H -0.16 0.90 0.44 -0.55 8.25 8.88 3fqeA1 ILE 438 HA -0.02 0.21 1.18 -0.75 4.18 4.80 3fqeA1 ILE 438 HB 0.18 -0.08 0.07 -0.04 1.89 2.03 3fqeA1 ILE 438 HG12 -0.28 0.04 0.00 -0.04 1.49 1.21 3fqeA1 ILE 438 HG13 -0.49 0.01 0.01 -0.04 1.21 0.69 3fqeA1 ILE 438 HG23 -0.05 0.00 -0.04 -0.04 0.93 0.80 3fqeA1 ILE 438 HD13 -0.25 -0.02 -0.08 -0.04 0.88 0.49 3fqeA1 CYS 439 H 0.15 0.51 0.36 -0.55 8.50 8.97 3fqeA1 CYS 439 HA 0.10 0.13 0.82 -0.75 4.58 4.87 3fqeA1 CYS 439 HB2 0.01 0.03 -0.38 -0.04 2.97 2.59 3fqeA1 CYS 439 HB3 0.01 -0.04 -0.04 -0.04 2.97 2.87 3fqeA1 GLU 440 H -0.14 0.22 0.12 -0.55 8.60 8.25 3fqeA1 GLU 440 HA -0.79 0.19 0.96 -0.75 4.29 3.89 3fqeA1 GLU 440 HB2 -1.90 -0.04 0.02 -0.04 2.09 0.13 3fqeA1 GLU 440 HB3 -0.54 -0.00 0.20 -0.04 1.99 1.61 3fqeA1 GLU 440 HG2 -0.58 0.08 -0.17 -0.04 2.34 1.63 3fqeA1 GLU 440 HG3 -1.59 -0.01 -0.08 -0.04 2.34 0.61 3fqeA1 ALA 441 H -0.23 0.49 -0.04 -0.55 8.40 8.08 3fqeA1 ALA 441 HA -0.14 0.19 0.67 -0.75 4.34 4.31 3fqeA1 ALA 441 HB3 -0.06 -0.00 0.08 -0.04 1.41 1.38 3fqeA1 GLU 442 H -0.05 0.10 0.10 -0.55 8.60 8.21 3fqeA1 GLU 442 HA -0.04 0.04 0.40 -0.75 4.29 3.94 3fqeA1 GLU 442 HB2 -0.01 -0.06 0.11 -0.04 2.09 2.09 3fqeA1 GLU 442 HB3 -0.01 0.06 0.01 -0.04 1.99 2.00 3fqeA1 GLU 442 HG2 -0.00 0.03 0.03 -0.04 2.34 2.36 3fqeA1 GLU 442 HG3 -0.02 0.01 0.07 -0.04 2.34 2.37 3fqeA1 SER 443 H -0.04 0.05 -0.16 -0.55 8.46 7.76 3fqeA1 SER 443 HA -0.03 0.19 0.54 -0.75 4.49 4.44 3fqeA1 SER 443 HB2 0.11 -0.05 0.14 -0.04 3.95 4.10 3fqeA1 SER 443 HB3 0.06 0.11 0.07 -0.04 3.93 4.12 3fqeA1 TRP 444 H 0.26 0.09 0.13 -0.55 7.97 7.91 3fqeA1 TRP 444 HA 0.03 0.23 0.90 -0.75 4.62 5.02 3fqeA1 TRP 444 HB2 0.02 -0.08 0.14 -0.04 3.23 3.27 3fqeA1 TRP 444 HB3 0.01 0.03 -0.03 -0.04 3.23 3.20 3fqeA1 TRP 444 HD1 0.03 -0.03 0.01 -0.04 7.22 7.18 3fqeA1 TRP 444 HE1 0.03 0.01 -0.03 -0.04 10.20 10.17 3fqeA1 TRP 444 HE3 0.03 0.01 -0.09 -0.04 7.59 7.50 3fqeA1 TRP 444 HZ2 0.05 0.01 -0.03 -0.04 7.44 7.43 3fqeA1 TRP 444 HZ3 0.22 0.01 -0.14 -0.04 7.13 7.17 3fqeA1 TRP 444 HH2 0.18 0.02 -0.05 -0.04 7.19 7.31 3fqeA1 MET 445 H 0.24 0.53 0.38 -0.55 8.47 9.07 3fqeA1 MET 445 HA 0.10 0.41 1.07 -0.75 4.52 5.35 3fqeA1 MET 445 HB2 0.04 0.00 0.11 -0.04 2.15 2.26 3fqeA1 MET 445 HB3 0.03 -0.01 -0.16 -0.04 2.03 1.85 3fqeA1 MET 445 HG2 0.05 0.03 -0.19 -0.04 2.63 2.48 3fqeA1 MET 445 HG3 0.05 -0.02 -0.52 -0.04 2.56 2.03 3fqeA1 MET 445 HE3 -0.03 0.01 -0.08 -0.04 2.10 1.95 3fqeA1 LEU 446 H 0.03 0.58 0.30 -0.55 8.37 8.73 3fqeA1 LEU 446 HA -0.02 0.21 1.06 -0.75 4.35 4.84 3fqeA1 LEU 446 HB2 -0.04 0.01 0.01 -0.04 1.64 1.58 3fqeA1 LEU 446 HB3 -0.06 -0.08 0.21 -0.04 1.64 1.66 3fqeA1 LEU 446 HG -0.08 -0.03 -0.21 -0.04 1.64 1.29 3fqeA1 LEU 446 HD13 -0.09 0.05 -0.02 -0.04 0.93 0.82 3fqeA1 LEU 446 HD23 -0.11 -0.00 -0.08 -0.04 0.89 0.66 3fqeA1 VAL 447 H -0.07 0.80 0.37 -0.55 8.24 8.79 3fqeA1 VAL 447 HA -0.06 0.21 0.86 -0.75 4.13 4.39 3fqeA1 VAL 447 HB -0.16 0.01 0.00 -0.04 2.12 1.93 3fqeA1 VAL 447 HG13 -0.13 -0.01 -0.28 -0.04 0.97 0.51 3fqeA1 VAL 447 HG23 -0.07 -0.01 -0.31 -0.04 0.95 0.52 3fqeA1 MET 448 H -0.06 0.75 0.41 -0.55 8.47 9.03 3fqeA1 MET 448 HA -0.07 0.00 1.10 -0.75 4.52 4.79 3fqeA1 MET 448 HB2 -0.05 -0.02 0.03 -0.04 2.15 2.08 3fqeA1 MET 448 HB3 -0.05 0.13 0.05 -0.04 2.03 2.12 3fqeA1 MET 448 HG2 -0.07 0.02 -0.21 -0.04 2.63 2.34 3fqeA1 MET 448 HG3 -0.06 -0.08 -0.41 -0.04 2.56 1.96 3fqeA1 MET 448 HE3 -0.05 0.01 -0.14 -0.04 2.10 1.88 3fqeA1 GLU 449 H -0.05 0.47 0.22 -0.55 8.60 8.69 3fqeA1 GLU 449 HA -0.03 0.14 0.62 -0.75 4.29 4.26 3fqeA1 GLU 449 HB2 -0.03 0.02 0.11 -0.04 2.09 2.15 3fqeA1 GLU 449 HB3 -0.04 0.03 0.12 -0.04 1.99 2.06 3fqeA1 GLU 449 HG2 -0.06 -0.02 0.13 -0.04 2.34 2.35 3fqeA1 GLU 449 HG3 -0.07 0.01 -0.37 -0.04 2.34 1.88 3fqeA1 MET 450 H -0.03 0.31 0.18 -0.55 8.47 8.39 3fqeA1 MET 450 HA -0.04 0.06 0.48 -0.75 4.52 4.27 3fqeA1 MET 450 HB2 -0.04 -0.06 -0.48 -0.04 2.15 1.52 3fqeA1 MET 450 HB3 -0.03 0.06 -0.15 -0.04 2.03 1.88 3fqeA1 MET 450 HG2 -0.03 -0.00 -0.19 -0.04 2.63 2.37 3fqeA1 MET 450 HG3 -0.02 -0.07 -0.45 -0.04 2.56 1.98 3fqeA1 MET 450 HE3 -0.05 0.01 -0.10 -0.04 2.10 1.92 3fqeA1 ALA 451 H -0.04 0.18 -0.01 -0.55 8.40 7.98 3fqeA1 ALA 451 HA -0.08 0.12 0.73 -0.75 4.34 4.36 3fqeA1 ALA 451 HB3 -0.08 0.01 -0.26 -0.04 1.41 1.04 3fqeA1 GLU 452 H -0.03 0.23 0.07 -0.55 8.60 8.32 3fqeA1 GLU 452 HA -0.01 -0.00 0.10 -0.75 4.29 3.63 3fqeA1 GLU 452 HB2 0.00 0.13 0.15 -0.04 2.09 2.33 3fqeA1 GLU 452 HB3 0.02 -0.00 0.00 -0.04 1.99 1.96 3fqeA1 GLU 452 HG2 -0.01 0.01 -0.02 -0.04 2.34 2.29 3fqeA1 GLU 452 HG3 0.01 0.02 0.04 -0.04 2.34 2.37 3fqeA1 LEU 453 H -0.04 0.45 -0.11 -0.55 8.37 8.12 3fqeA1 LEU 453 HA 0.06 0.09 0.51 -0.75 4.35 4.26 3fqeA1 LEU 453 HB2 -0.11 0.10 -0.25 -0.04 1.64 1.34 3fqeA1 LEU 453 HB3 -0.18 -0.01 -0.08 -0.04 1.64 1.33 3fqeA1 LEU 453 HG 0.16 0.02 -0.06 -0.04 1.64 1.72 3fqeA1 LEU 453 HD13 0.04 0.04 -0.15 -0.04 0.93 0.81 3fqeA1 LEU 453 HD23 -0.14 -0.05 -0.28 -0.04 0.89 0.38 3fqeA1 GLY 454 H -0.02 0.33 -0.26 -0.55 8.43 7.93 3fqeA1 GLY 454 HA2 -0.00 0.03 0.26 -0.51 4.01 3.79 3fqeA1 GLY 454 HA3 0.03 0.11 0.22 -0.51 4.01 3.86 3fqeA1 PRO 455 HA -0.01 0.31 0.57 -0.51 4.44 4.81 3fqeA1 PRO 455 HB2 0.02 -0.21 0.13 -0.04 2.28 2.19 3fqeA1 PRO 455 HB3 0.01 0.27 0.21 -0.04 2.02 2.47 3fqeA1 PRO 455 HG2 0.04 -0.04 0.17 -0.04 2.03 2.16 3fqeA1 PRO 455 HG3 0.03 0.05 0.14 -0.04 2.03 2.20 3fqeA1 PRO 455 HD2 0.03 0.17 0.21 -0.04 3.68 4.05 3fqeA1 PRO 455 HD3 0.01 0.10 0.16 -0.04 3.65 3.88 3fqeA1 LEU 456 H -0.01 0.84 0.40 -0.55 8.37 9.05 3fqeA1 LEU 456 HA -0.00 0.06 0.29 -0.75 4.35 3.94 3fqeA1 LEU 456 HB2 -0.04 0.01 0.03 -0.04 1.64 1.60 3fqeA1 LEU 456 HB3 -0.01 0.10 0.20 -0.04 1.64 1.89 3fqeA1 LEU 456 HG -0.03 -0.01 -0.28 -0.04 1.64 1.27 3fqeA1 LEU 456 HD13 -0.08 -0.00 -0.04 -0.04 0.93 0.77 3fqeA1 LEU 456 HD23 -0.05 -0.02 -0.07 -0.04 0.89 0.70 3fqeA1 ASN 457 H 0.04 0.15 -0.37 -0.55 8.53 7.81 3fqeA1 ASN 457 HA 0.05 0.10 0.33 -0.75 4.76 4.49 3fqeA1 ASN 457 HB2 0.10 0.19 -0.02 -0.04 2.88 3.11 3fqeA1 ASN 457 HB3 0.09 -0.16 -0.13 -0.04 2.79 2.55 3fqeA1 ASN 457 HD21 0.07 0.01 -0.02 -0.04 7.03 7.04 3fqeA1 ASN 457 HD22 0.12 0.10 -0.07 -0.04 7.74 7.85 3fqeA1 LYS 458 H 0.06 0.09 -0.10 -0.55 8.42 7.91 3fqeA1 LYS 458 HA 0.04 0.06 0.41 -0.75 4.32 4.08 3fqeA1 LYS 458 HB2 0.06 0.17 0.11 -0.04 1.87 2.17 3fqeA1 LYS 458 HB3 0.04 0.03 -0.00 -0.04 1.79 1.81 3fqeA1 LYS 458 HG2 0.04 -0.12 0.08 -0.04 1.46 1.43 3fqeA1 LYS 458 HG3 0.04 0.03 0.08 -0.04 1.46 1.57 3fqeA1 LYS 458 HD2 0.03 0.03 0.04 -0.04 1.69 1.75 3fqeA1 LYS 458 HD3 0.04 0.02 0.05 -0.04 1.68 1.74 3fqeA1 LYS 458 HE2 0.05 -0.01 -0.01 -0.04 2.99 2.98 3fqeA1 LYS 458 HE3 0.04 -0.02 0.04 -0.04 2.99 3.00 3fqeA1 TYR 459 H 0.16 0.41 -0.32 -0.55 8.29 7.99 3fqeA1 TYR 459 HA -0.00 0.03 0.32 -0.75 4.56 4.16 3fqeA1 TYR 459 HB2 -0.01 0.17 -0.06 -0.04 3.06 3.12 3fqeA1 TYR 459 HB3 -0.02 0.06 -0.00 -0.04 2.98 2.97 3fqeA1 TYR 459 HD2 -0.02 0.11 -0.15 -0.04 7.15 7.05 3fqeA1 TYR 459 HE2 -0.02 -0.03 -0.05 -0.04 6.85 6.71 3fqeA1 LEU 460 H 0.13 0.48 -0.19 -0.55 8.37 8.24 3fqeA1 LEU 460 HA 0.08 0.05 0.44 -0.75 4.35 4.16 3fqeA1 LEU 460 HB2 0.02 0.06 -0.11 -0.04 1.64 1.58 3fqeA1 LEU 460 HB3 0.02 -0.04 -0.06 -0.04 1.64 1.52 3fqeA1 LEU 460 HG 0.04 0.06 0.03 -0.04 1.64 1.74 3fqeA1 LEU 460 HD13 -0.23 0.01 0.03 -0.04 0.93 0.70 3fqeA1 LEU 460 HD23 -0.10 -0.01 -0.00 -0.04 0.89 0.73 3fqeA1 GLN 461 H 0.03 0.31 -0.37 -0.55 8.47 7.90 3fqeA1 GLN 461 HA 0.02 0.18 0.59 -0.75 4.36 4.41 3fqeA1 GLN 461 HB2 0.02 0.13 0.17 -0.04 2.15 2.43 3fqeA1 GLN 461 HB3 0.01 -0.11 0.03 -0.04 2.02 1.91 3fqeA1 GLN 461 HG2 0.04 -0.04 -0.00 -0.04 2.40 2.36 3fqeA1 GLN 461 HG3 0.05 0.15 0.08 -0.04 2.39 2.63 3fqeA1 GLN 461 HE21 0.07 -0.17 -0.07 -0.04 6.97 6.77 3fqeA1 GLN 461 HE22 0.08 0.40 -0.00 -0.04 7.69 8.13 3fqeA1 GLN 462 H -0.08 0.32 -0.34 -0.55 8.47 7.83 3fqeA1 GLN 462 HA -0.09 0.12 0.77 -0.75 4.36 4.40 3fqeA1 GLN 462 HB2 -0.13 0.12 0.10 -0.04 2.15 2.21 3fqeA1 GLN 462 HB3 -0.12 -0.08 0.12 -0.04 2.02 1.90 3fqeA1 GLN 462 HG2 -0.05 -0.07 0.03 -0.04 2.40 2.27 3fqeA1 GLN 462 HG3 -0.04 0.01 -0.16 -0.04 2.39 2.15 3fqeA1 GLN 462 HE21 0.01 -0.09 -0.01 -0.04 6.97 6.83 3fqeA1 GLN 462 HE22 -0.00 -0.01 -0.03 -0.04 7.69 7.60 3fqeA1 ASN 463 H -0.14 0.27 -0.37 -0.55 8.53 7.73 3fqeA1 ASN 463 HA -0.18 0.08 0.76 -0.75 4.76 4.67 3fqeA1 ASN 463 HB2 -0.39 0.12 0.16 -0.04 2.88 2.73 3fqeA1 ASN 463 HB3 -0.16 -0.16 0.15 -0.04 2.79 2.59 3fqeA1 ASN 463 HD21 -0.72 -0.06 -0.09 -0.04 7.03 6.12 3fqeA1 ASN 463 HD22 -1.06 0.46 -0.01 -0.04 7.74 7.10 3fqeA1 ARG 464 H -0.30 0.18 -0.07 -0.55 8.46 7.72 3fqeA1 ARG 464 HA -0.15 0.26 0.26 -0.75 4.34 3.95 3fqeA1 ARG 464 HB2 -0.48 -0.07 0.07 -0.04 1.90 1.37 3fqeA1 ARG 464 HB3 -0.46 -0.02 0.14 -0.04 1.80 1.43 3fqeA1 ARG 464 HG2 -0.18 0.06 0.08 -0.04 1.67 1.59 3fqeA1 ARG 464 HG3 -0.13 0.08 -0.07 -0.04 1.67 1.51 3fqeA1 ARG 464 HD2 -0.15 -0.01 0.02 -0.04 3.22 3.04 3fqeA1 ARG 464 HD3 -0.17 -0.10 0.03 -0.04 3.22 2.94 3fqeA1 HIS 465 H -0.18 0.02 -0.54 -0.55 8.41 7.17 3fqeA1 HIS 465 HA -0.07 0.25 0.82 -0.75 4.63 4.88 3fqeA1 HIS 465 HB2 -0.01 -0.02 -0.01 -0.04 3.26 3.18 3fqeA1 HIS 465 HB3 -0.01 -0.02 0.10 -0.04 3.20 3.23 3fqeA1 HIS 465 HD2 -0.03 -0.00 -0.04 -0.04 6.97 6.85 3fqeA1 HIS 465 HE1 -0.08 0.02 -0.07 -0.04 7.75 7.57 3fqeA1 VAL 466 H 0.15 0.39 -0.09 -0.55 8.24 8.13 3fqeA1 VAL 466 HA 0.12 -0.08 0.50 -0.75 4.13 3.92 3fqeA1 VAL 466 HB 0.23 0.12 0.11 -0.04 2.12 2.54 3fqeA1 VAL 466 HG13 0.02 -0.01 -0.14 -0.04 0.97 0.79 3fqeA1 VAL 466 HG23 0.16 0.01 0.07 -0.04 0.95 1.15 3fqeA1 LYS 467 H 0.09 0.02 0.21 -0.55 8.42 8.18 3fqeA1 LYS 467 HA 0.12 0.21 0.33 -0.75 4.32 4.22 3fqeA1 LYS 467 HB2 0.09 -0.06 0.16 -0.04 1.87 2.02 3fqeA1 LYS 467 HB3 0.08 -0.12 0.13 -0.04 1.79 1.84 3fqeA1 LYS 467 HG2 0.08 0.06 0.12 -0.04 1.46 1.68 3fqeA1 LYS 467 HG3 0.06 -0.00 0.08 -0.04 1.46 1.56 3fqeA1 LYS 467 HD2 0.06 -0.05 0.08 -0.04 1.69 1.73 3fqeA1 LYS 467 HD3 0.09 0.08 0.02 -0.04 1.68 1.83 3fqeA1 LYS 467 HE2 0.06 0.12 0.05 -0.04 2.99 3.18 3fqeA1 LYS 467 HE3 0.03 -0.04 0.04 -0.04 2.99 2.98 3fqeA1 ASP 468 H 0.11 0.20 0.20 -0.55 8.40 8.37 3fqeA1 ASP 468 HA 0.12 0.18 0.45 -0.75 4.63 4.63 3fqeA1 ASP 468 HB2 0.15 0.14 0.19 -0.04 2.71 3.15 3fqeA1 ASP 468 HB3 0.12 -0.06 0.16 -0.04 2.70 2.88 3fqeA1 LYS 469 H 0.10 0.12 -0.08 -0.55 8.42 8.01 3fqeA1 LYS 469 HA 0.16 0.07 0.46 -0.75 4.32 4.25 3fqeA1 LYS 469 HB2 0.07 0.04 0.09 -0.04 1.87 2.02 3fqeA1 LYS 469 HB3 0.10 -0.01 0.01 -0.04 1.79 1.85 3fqeA1 LYS 469 HG2 0.23 0.00 -0.14 -0.04 1.46 1.51 3fqeA1 LYS 469 HG3 0.09 -0.01 -0.02 -0.04 1.46 1.48 3fqeA1 LYS 469 HD2 -0.08 0.02 -0.06 -0.04 1.69 1.53 3fqeA1 LYS 469 HD3 -0.03 0.05 -0.02 -0.04 1.68 1.64 3fqeA1 LYS 469 HE2 0.04 -0.02 -0.02 -0.04 2.99 2.95 3fqeA1 LYS 469 HE3 0.10 -0.02 -0.07 -0.04 2.99 2.95 3fqeA1 ASN 470 H 0.08 0.15 -0.39 -0.55 8.53 7.82 3fqeA1 ASN 470 HA 0.08 0.06 0.46 -0.75 4.76 4.59 3fqeA1 ASN 470 HB2 0.06 -0.12 0.10 -0.04 2.88 2.87 3fqeA1 ASN 470 HB3 -0.01 0.19 0.02 -0.04 2.79 2.94 3fqeA1 ASN 470 HD21 -0.42 0.49 0.15 -0.04 7.03 7.21 3fqeA1 ASN 470 HD22 -0.12 -0.14 0.12 -0.04 7.74 7.55 3fqeA1 ILE 471 H -0.06 0.41 -0.14 -0.55 8.25 7.90 3fqeA1 ILE 471 HA -0.24 0.04 0.48 -0.75 4.18 3.71 3fqeA1 ILE 471 HB -0.37 0.10 0.12 -0.04 1.89 1.69 3fqeA1 ILE 471 HG12 -0.43 -0.01 -0.04 -0.04 1.49 0.97 3fqeA1 ILE 471 HG13 -0.20 0.03 -0.06 -0.04 1.21 0.93 3fqeA1 ILE 471 HG23 -1.13 -0.01 -0.21 -0.04 0.93 -0.47 3fqeA1 ILE 471 HD13 -0.54 0.02 -0.07 -0.04 0.88 0.25 3fqeA1 ILE 472 H 0.04 0.52 -0.06 -0.55 8.25 8.20 3fqeA1 ILE 472 HA 0.13 0.00 0.41 -0.75 4.18 3.97 3fqeA1 ILE 472 HB 0.21 0.09 0.12 -0.04 1.89 2.28 3fqeA1 ILE 472 HG12 0.44 -0.06 0.02 -0.04 1.49 1.86 3fqeA1 ILE 472 HG13 0.38 0.14 0.11 -0.04 1.21 1.79 3fqeA1 ILE 472 HG23 0.20 -0.02 -0.09 -0.04 0.93 0.98 3fqeA1 ILE 472 HD13 0.30 -0.03 -0.05 -0.04 0.88 1.06 3fqeA1 GLU 473 H -0.05 0.46 -0.31 -0.55 8.60 8.15 3fqeA1 GLU 473 HA -0.67 -0.00 0.42 -0.75 4.29 3.28 3fqeA1 GLU 473 HB2 -0.05 0.09 0.17 -0.04 2.09 2.26 3fqeA1 GLU 473 HB3 -0.04 0.22 0.20 -0.04 1.99 2.33 3fqeA1 GLU 473 HG2 -0.07 -0.02 -0.17 -0.04 2.34 2.04 3fqeA1 GLU 473 HG3 -0.22 -0.04 0.04 -0.04 2.34 2.08 3fqeA1 LEU 474 H -0.10 0.59 -0.09 -0.55 8.37 8.22 3fqeA1 LEU 474 HA -0.05 -0.02 0.35 -0.75 4.35 3.87 3fqeA1 LEU 474 HB2 -0.13 0.09 0.13 -0.04 1.64 1.69 3fqeA1 LEU 474 HB3 -0.08 -0.09 -0.04 -0.04 1.64 1.39 3fqeA1 LEU 474 HG -0.09 0.12 0.05 -0.04 1.64 1.68 3fqeA1 LEU 474 HD13 -0.15 0.04 -0.07 -0.04 0.93 0.71 3fqeA1 LEU 474 HD23 -0.05 -0.02 -0.33 -0.04 0.89 0.44 3fqeA1 VAL 475 H -0.07 0.67 -0.10 -0.55 8.24 8.19 3fqeA1 VAL 475 HA 0.07 0.00 0.41 -0.75 4.13 3.86 3fqeA1 VAL 475 HB -0.03 -0.05 0.04 -0.04 2.12 2.03 3fqeA1 VAL 475 HG13 -0.18 0.07 -0.02 -0.04 0.97 0.81 3fqeA1 VAL 475 HG23 0.12 0.02 -0.05 -0.04 0.95 1.00 3fqeA1 HIS 476 H 0.06 0.65 -0.20 -0.55 8.41 8.38 3fqeA1 HIS 476 HA 0.02 -0.03 0.50 -0.75 4.63 4.36 3fqeA1 HIS 476 HB2 -0.10 0.05 0.06 -0.04 3.26 3.23 3fqeA1 HIS 476 HB3 -0.25 0.19 0.14 -0.04 3.20 3.23 3fqeA1 HIS 476 HD2 -0.04 -0.05 0.06 -0.04 6.97 6.89 3fqeA1 HIS 476 HE1 -0.04 0.00 -0.02 -0.04 7.75 7.65 3fqeA1 GLN 477 H -0.14 0.46 -0.27 -0.55 8.47 7.98 3fqeA1 GLN 477 HA -0.77 -0.01 0.40 -0.75 4.36 3.22 3fqeA1 GLN 477 HB2 -0.09 0.16 0.17 -0.04 2.15 2.35 3fqeA1 GLN 477 HB3 -0.20 0.04 0.05 -0.04 2.02 1.86 3fqeA1 GLN 477 HG2 -0.29 -0.06 0.04 -0.04 2.40 2.05 3fqeA1 GLN 477 HG3 -0.16 0.26 0.09 -0.04 2.39 2.54 3fqeA1 GLN 477 HE21 0.13 0.50 0.16 -0.04 6.97 7.71 3fqeA1 GLN 477 HE22 0.06 -0.06 0.03 -0.04 7.69 7.68 3fqeA1 VAL 478 H -0.04 0.48 -0.10 -0.55 8.24 8.03 3fqeA1 VAL 478 HA -0.03 0.05 0.48 -0.75 4.13 3.87 3fqeA1 VAL 478 HB 0.29 0.15 0.10 -0.04 2.12 2.62 3fqeA1 VAL 478 HG13 0.13 -0.02 -0.16 -0.04 0.97 0.87 3fqeA1 VAL 478 HG23 0.04 0.05 -0.06 -0.04 0.95 0.93 3fqeA1 SER 479 H -0.05 0.59 -0.25 -0.55 8.46 8.20 3fqeA1 SER 479 HA -0.55 -0.04 0.40 -0.75 4.49 3.54 3fqeA1 SER 479 HB2 -0.16 -0.13 0.01 -0.04 3.95 3.63 3fqeA1 SER 479 HB3 -0.14 0.08 0.07 -0.04 3.93 3.89 3fqeA1 MET 480 H -0.40 0.59 -0.09 -0.55 8.47 8.02 3fqeA1 MET 480 HA -0.14 -0.02 0.50 -0.75 4.52 4.11 3fqeA1 MET 480 HB2 -0.66 0.14 0.16 -0.04 2.15 1.75 3fqeA1 MET 480 HB3 -0.15 -0.05 0.04 -0.04 2.03 1.83 3fqeA1 MET 480 HG2 -0.30 -0.07 0.03 -0.04 2.63 2.25 3fqeA1 MET 480 HG3 -0.92 0.23 0.04 -0.04 2.56 1.87 3fqeA1 MET 480 HE3 -0.69 0.00 -0.07 -0.04 2.10 1.31 3fqeA1 GLY 481 H -0.15 0.61 -0.08 -0.55 8.43 8.26 3fqeA1 GLY 481 HA2 0.11 -0.04 0.46 -0.51 4.01 4.03 3fqeA1 GLY 481 HA3 0.06 0.15 0.27 -0.51 4.01 3.98 3fqeA1 MET 482 H -0.29 0.57 -0.17 -0.55 8.47 8.03 3fqeA1 MET 482 HA -0.31 0.06 0.61 -0.75 4.52 4.12 3fqeA1 MET 482 HB2 -1.12 0.08 0.11 -0.04 2.15 1.18 3fqeA1 MET 482 HB3 -2.43 -0.11 -0.00 -0.04 2.03 -0.55 3fqeA1 MET 482 HG2 -0.34 0.18 -0.05 -0.04 2.63 2.38 3fqeA1 MET 482 HG3 -0.50 -0.03 -0.07 -0.04 2.56 1.91 3fqeA1 MET 482 HE3 -0.10 -0.04 0.00 -0.04 2.10 1.92 3fqeA1 LYS 483 H -0.21 0.72 -0.05 -0.55 8.42 8.32 3fqeA1 LYS 483 HA 0.06 -0.14 0.50 -0.75 4.32 3.99 3fqeA1 LYS 483 HB2 0.02 0.06 0.03 -0.04 1.87 1.95 3fqeA1 LYS 483 HB3 0.01 0.17 0.15 -0.04 1.79 2.09 3fqeA1 LYS 483 HG2 0.07 0.04 -0.17 -0.04 1.46 1.36 3fqeA1 LYS 483 HG3 0.08 -0.20 -0.06 -0.04 1.46 1.24 3fqeA1 LYS 483 HD2 0.06 -0.01 -0.02 -0.04 1.69 1.68 3fqeA1 LYS 483 HD3 0.05 0.07 -0.01 -0.04 1.68 1.75 3fqeA1 LYS 483 HE2 0.06 0.05 -0.03 -0.04 2.99 3.03 3fqeA1 LYS 483 HE3 0.06 -0.08 0.01 -0.04 2.99 2.94 3fqeA1 TYR 484 H 0.12 0.50 -0.19 -0.55 8.29 8.17 3fqeA1 TYR 484 HA 0.02 0.02 0.45 -0.75 4.56 4.31 3fqeA1 TYR 484 HB2 0.02 -0.00 0.11 -0.04 3.06 3.15 3fqeA1 TYR 484 HB3 0.01 0.10 0.15 -0.04 2.98 3.20 3fqeA1 TYR 484 HD2 0.01 0.01 -0.06 -0.04 7.15 7.07 3fqeA1 TYR 484 HE2 -0.03 0.01 -0.06 -0.04 6.85 6.73 3fqeA1 LEU 485 H 0.07 0.45 -0.20 -0.55 8.37 8.15 3fqeA1 LEU 485 HA -0.13 0.06 0.35 -0.75 4.35 3.88 3fqeA1 LEU 485 HB2 0.11 0.16 0.12 -0.04 1.64 1.99 3fqeA1 LEU 485 HB3 0.00 0.01 0.09 -0.04 1.64 1.70 3fqeA1 LEU 485 HG 0.19 0.11 -0.12 -0.04 1.64 1.77 3fqeA1 LEU 485 HD13 0.09 0.01 -0.09 -0.04 0.93 0.90 3fqeA1 LEU 485 HD23 0.25 -0.03 -0.16 -0.04 0.89 0.90 3fqeA1 GLU 486 H -0.01 0.48 -0.25 -0.55 8.60 8.28 3fqeA1 GLU 486 HA 0.09 0.03 0.60 -0.75 4.29 4.25 3fqeA1 GLU 486 HB2 0.24 -0.02 0.20 -0.04 2.09 2.47 3fqeA1 GLU 486 HB3 0.10 0.17 0.28 -0.04 1.99 2.50 3fqeA1 GLU 486 HG2 0.08 0.10 -0.15 -0.04 2.34 2.33 3fqeA1 GLU 486 HG3 0.13 -0.06 0.09 -0.04 2.34 2.46 3fqeA1 GLU 487 H -0.01 0.53 0.07 -0.55 8.60 8.64 3fqeA1 GLU 487 HA -0.01 -0.04 0.47 -0.75 4.29 3.96 3fqeA1 GLU 487 HB2 -0.09 0.18 0.17 -0.04 2.09 2.30 3fqeA1 GLU 487 HB3 -0.03 -0.02 0.05 -0.04 1.99 1.95 3fqeA1 GLU 487 HG2 0.02 -0.06 0.08 -0.04 2.34 2.34 3fqeA1 GLU 487 HG3 0.03 0.02 0.14 -0.04 2.34 2.48 3fqeA1 SER 488 H -0.17 0.33 -0.49 -0.55 8.46 7.58 3fqeA1 SER 488 HA -0.08 0.08 0.61 -0.75 4.49 4.35 3fqeA1 SER 488 HB2 -0.05 0.02 0.05 -0.04 3.95 3.93 3fqeA1 SER 488 HB3 0.11 -0.02 0.08 -0.04 3.93 4.06 3fqeA1 ASN 489 H -0.01 0.53 -0.31 -0.55 8.53 8.19 3fqeA1 ASN 489 HA -0.02 -0.01 0.38 -0.75 4.76 4.36 3fqeA1 ASN 489 HB2 -0.14 0.16 -0.18 -0.04 2.88 2.68 3fqeA1 ASN 489 HB3 -0.12 -0.10 0.20 -0.04 2.79 2.73 3fqeA1 ASN 489 HD21 -0.01 -0.08 0.03 -0.04 7.03 6.92 3fqeA1 ASN 489 HD22 -0.01 -0.08 0.08 -0.04 7.74 7.68 3fqeA1 PHE 490 H 0.17 0.49 0.00 -0.55 8.34 8.45 3fqeA1 PHE 490 HA -0.01 0.21 0.99 -0.75 4.62 5.06 3fqeA1 PHE 490 HB2 -0.00 -0.01 -0.00 -0.04 3.15 3.09 3fqeA1 PHE 490 HB3 0.04 -0.03 -0.17 -0.04 3.06 2.86 3fqeA1 PHE 490 HD2 -0.06 -0.02 -0.28 -0.04 7.28 6.87 3fqeA1 PHE 490 HE2 -0.07 -0.02 -0.06 -0.04 7.38 7.19 3fqeA1 PHE 490 HZ -0.07 -0.00 -0.00 -0.04 7.32 7.21 3fqeA1 VAL 491 H 0.11 0.58 0.20 -0.55 8.24 8.58 3fqeA1 VAL 491 HA 0.18 0.12 0.82 -0.75 4.13 4.49 3fqeA1 VAL 491 HB 0.15 -0.13 -0.12 -0.04 2.12 1.97 3fqeA1 VAL 491 HG13 0.14 0.01 -0.33 -0.04 0.97 0.75 3fqeA1 VAL 491 HG23 0.04 0.06 -0.10 -0.04 0.95 0.91 3fqeA1 HIS 492 H 0.23 0.04 0.06 -0.55 8.41 8.19 3fqeA1 HIS 492 HA 0.04 0.22 0.44 -0.75 4.63 4.57 3fqeA1 HIS 492 HB2 0.01 0.08 -0.03 -0.04 3.26 3.28 3fqeA1 HIS 492 HB3 0.03 -0.14 0.06 -0.04 3.20 3.11 3fqeA1 HIS 492 HD2 -0.58 0.01 -0.15 -0.04 6.97 6.20 3fqeA1 HIS 492 HE1 -0.26 0.22 0.01 -0.04 7.75 7.67 3fqeA1 ARG 493 H 0.21 -0.00 0.00 -0.55 8.46 8.12 3fqeA1 ARG 493 HA 0.13 -0.03 0.21 -0.75 4.34 3.90 3fqeA1 ARG 493 HB2 -0.16 0.39 -0.35 -0.04 1.90 1.74 3fqeA1 ARG 493 HB3 -0.32 -0.02 0.08 -0.04 1.80 1.50 3fqeA1 ARG 493 HG2 -0.30 -0.09 -0.10 -0.04 1.67 1.14 3fqeA1 ARG 493 HG3 -0.06 -0.18 -0.44 -0.04 1.67 0.95 3fqeA1 ARG 493 HD2 -0.27 -0.08 -0.13 -0.04 3.22 2.69 3fqeA1 ARG 493 HD3 -0.37 0.49 -0.10 -0.04 3.22 3.19 3fqeA1 ASP 494 H 0.57 0.03 -0.66 -0.55 8.40 7.79 3fqeA1 ASP 494 HA 0.08 0.13 0.44 -0.75 4.63 4.52 3fqeA1 ASP 494 HB2 0.01 0.07 -0.24 -0.04 2.71 2.51 3fqeA1 ASP 494 HB3 0.07 0.12 0.10 -0.04 2.70 2.95 3fqeA1 LEU 495 H 0.15 0.15 -0.09 -0.55 8.37 8.04 3fqeA1 LEU 495 HA -0.33 0.19 0.56 -0.75 4.35 4.01 3fqeA1 LEU 495 HB2 -0.18 -0.10 -0.00 -0.04 1.64 1.32 3fqeA1 LEU 495 HB3 0.17 0.00 0.13 -0.04 1.64 1.90 3fqeA1 LEU 495 HG 0.16 0.02 -0.30 -0.04 1.64 1.47 3fqeA1 LEU 495 HD13 -0.22 0.01 -0.09 -0.04 0.93 0.59 3fqeA1 LEU 495 HD23 0.23 0.03 -0.04 -0.04 0.89 1.07 3fqeA1 ALA 496 H -0.17 0.37 0.23 -0.55 8.40 8.28 3fqeA1 ALA 496 HA 0.11 0.21 0.70 -0.75 4.34 4.60 3fqeA1 ALA 496 HB3 -0.90 0.02 -0.13 -0.04 1.41 0.35 3fqeA1 ALA 497 H 0.23 0.26 0.11 -0.55 8.40 8.45 3fqeA1 ALA 497 HA 0.03 0.12 0.39 -0.75 4.34 4.13 3fqeA1 ALA 497 HB3 0.11 0.05 0.02 -0.04 1.41 1.55 3fqeA1 ARG 498 H -0.02 0.13 -0.19 -0.55 8.46 7.82 3fqeA1 ARG 498 HA 0.01 -0.01 0.51 -0.75 4.34 4.10 3fqeA1 ARG 498 HB2 -0.02 0.05 0.09 -0.04 1.90 1.98 3fqeA1 ARG 498 HB3 -0.01 0.01 0.07 -0.04 1.80 1.83 3fqeA1 ARG 498 HG2 -0.21 -0.11 -0.11 -0.04 1.67 1.20 3fqeA1 ARG 498 HG3 -0.10 0.06 -0.29 -0.04 1.67 1.30 3fqeA1 ARG 498 HD2 -0.09 0.03 -0.03 -0.04 3.22 3.09 3fqeA1 ARG 498 HD3 -0.17 -0.00 -0.03 -0.04 3.22 2.97 3fqeA1 ASN 499 H -0.08 0.34 -0.47 -0.55 8.53 7.76 3fqeA1 ASN 499 HA -0.05 0.14 0.72 -0.75 4.76 4.81 3fqeA1 ASN 499 HB2 -0.13 -0.00 0.18 -0.04 2.88 2.89 3fqeA1 ASN 499 HB3 -0.07 0.13 0.15 -0.04 2.79 2.96 3fqeA1 ASN 499 HD21 -0.13 -0.10 0.00 -0.04 7.03 6.76 3fqeA1 ASN 499 HD22 -0.10 0.56 0.19 -0.04 7.74 8.35 3fqeA1 VAL 500 H -0.04 0.29 -0.25 -0.55 8.24 7.69 3fqeA1 VAL 500 HA -0.04 0.23 0.95 -0.75 4.13 4.52 3fqeA1 VAL 500 HB -0.02 -0.02 0.17 -0.04 2.12 2.20 3fqeA1 VAL 500 HG13 -0.03 0.01 -0.19 -0.04 0.97 0.72 3fqeA1 VAL 500 HG23 -0.02 0.02 -0.12 -0.04 0.95 0.79 3fqeA1 LEU 501 H -0.05 0.83 0.27 -0.55 8.37 8.87 3fqeA1 LEU 501 HA -0.05 0.22 0.63 -0.75 4.35 4.40 3fqeA1 LEU 501 HB2 -0.05 0.04 -0.06 -0.04 1.64 1.53 3fqeA1 LEU 501 HB3 -0.06 -0.01 -0.17 -0.04 1.64 1.36 3fqeA1 LEU 501 HG -0.03 -0.04 -0.15 -0.04 1.64 1.38 3fqeA1 LEU 501 HD13 -0.02 0.01 -0.22 -0.04 0.93 0.66 3fqeA1 LEU 501 HD23 -0.02 0.03 -0.44 -0.04 0.89 0.41 3fqeA1 LEU 502 H -0.09 0.65 0.05 -0.55 8.37 8.44 3fqeA1 LEU 502 HA -0.13 0.18 0.95 -0.75 4.35 4.60 3fqeA1 LEU 502 HB2 -0.23 -0.00 -0.14 -0.04 1.64 1.22 3fqeA1 LEU 502 HB3 -0.24 0.21 -0.14 -0.04 1.64 1.43 3fqeA1 LEU 502 HG -0.16 -0.02 -0.21 -0.04 1.64 1.21 3fqeA1 LEU 502 HD13 -0.61 0.02 -0.16 -0.04 0.93 0.13 3fqeA1 LEU 502 HD23 -0.16 -0.01 -0.20 -0.04 0.89 0.48 3fqeA1 VAL 503 H -0.19 0.63 0.32 -0.55 8.24 8.46 3fqeA1 VAL 503 HA -0.10 -0.08 0.70 -0.75 4.13 3.89 3fqeA1 VAL 503 HB -0.29 -0.03 0.11 -0.04 2.12 1.88 3fqeA1 VAL 503 HG13 -0.05 0.01 -0.02 -0.04 0.97 0.87 3fqeA1 VAL 503 HG23 -0.46 0.03 -0.09 -0.04 0.95 0.39 3fqeA1 THR 504 H 0.03 0.24 0.21 -0.55 8.28 8.21 3fqeA1 THR 504 HA 0.00 0.26 0.52 -0.75 4.39 4.41 3fqeA1 THR 504 HB 0.10 -0.01 0.18 -0.04 4.32 4.54 3fqeA1 THR 504 HG23 0.11 0.04 -0.14 -0.04 1.22 1.20 3fqeA1 GLN 505 H 0.03 0.20 0.10 -0.55 8.47 8.25 3fqeA1 GLN 505 HA -0.32 0.18 0.45 -0.75 4.36 3.92 3fqeA1 GLN 505 HB2 0.01 0.04 0.08 -0.04 2.15 2.23 3fqeA1 GLN 505 HB3 -0.08 -0.01 0.03 -0.04 2.02 1.92 3fqeA1 GLN 505 HG2 -0.30 -0.01 0.06 -0.04 2.40 2.10 3fqeA1 GLN 505 HG3 0.01 0.06 0.05 -0.04 2.39 2.47 3fqeA1 GLN 505 HE21 0.08 0.01 0.01 -0.04 6.97 7.03 3fqeA1 GLN 505 HE22 -0.13 -0.04 -0.01 -0.04 7.69 7.47 3fqeA1 HIS 506 H 0.12 -0.03 -0.36 -0.55 8.41 7.60 3fqeA1 HIS 506 HA 0.02 0.25 0.77 -0.75 4.63 4.91 3fqeA1 HIS 506 HB2 0.05 -0.01 -0.01 -0.04 3.26 3.25 3fqeA1 HIS 506 HB3 0.05 0.04 0.13 -0.04 3.20 3.37 3fqeA1 HIS 506 HD2 0.04 -0.07 -0.09 -0.04 6.97 6.80 3fqeA1 HIS 506 HE1 0.06 -0.02 -0.04 -0.04 7.75 7.70 3fqeA1 TYR 507 H 0.11 0.28 -0.37 -0.55 8.29 7.75 3fqeA1 TYR 507 HA 0.07 0.19 0.71 -0.75 4.56 4.77 3fqeA1 TYR 507 HB2 0.05 0.04 -0.22 -0.04 3.06 2.90 3fqeA1 TYR 507 HB3 0.01 -0.28 0.13 -0.04 2.98 2.80 3fqeA1 TYR 507 HD2 0.07 -0.03 -0.02 -0.04 7.15 7.13 3fqeA1 TYR 507 HE2 -0.10 0.05 -0.05 -0.04 6.85 6.71 3fqeA1 ALA 508 H 0.27 0.21 0.07 -0.55 8.40 8.40 3fqeA1 ALA 508 HA -0.06 0.25 0.93 -0.75 4.34 4.71 3fqeA1 ALA 508 HB3 -0.01 0.00 -0.05 -0.04 1.41 1.31 3fqeA1 LYS 509 H -0.07 0.64 0.30 -0.55 8.42 8.75 3fqeA1 LYS 509 HA 0.05 0.27 0.70 -0.75 4.32 4.59 3fqeA1 LYS 509 HB2 -0.13 -0.04 -0.12 -0.04 1.87 1.54 3fqeA1 LYS 509 HB3 -0.05 -0.04 -0.33 -0.04 1.79 1.33 3fqeA1 LYS 509 HG2 -0.11 0.12 -0.14 -0.04 1.46 1.29 3fqeA1 LYS 509 HG3 -0.46 -0.10 -0.48 -0.04 1.46 0.38 3fqeA1 LYS 509 HD2 -0.22 -0.10 -0.24 -0.04 1.69 1.09 3fqeA1 LYS 509 HD3 -0.14 0.05 -0.50 -0.04 1.68 1.06 3fqeA1 LYS 509 HE2 -0.43 0.22 -0.03 -0.04 2.99 2.71 3fqeA1 LYS 509 HE3 -0.50 -0.11 -0.11 -0.04 2.99 2.23 3fqeA1 ILE 510 H 0.05 0.67 0.34 -0.55 8.25 8.76 3fqeA1 ILE 510 HA -0.04 0.14 0.86 -0.75 4.18 4.39 3fqeA1 ILE 510 HB 0.10 -0.01 0.19 -0.04 1.89 2.13 3fqeA1 ILE 510 HG12 -0.07 -0.04 0.00 -0.04 1.49 1.34 3fqeA1 ILE 510 HG13 0.00 -0.04 0.02 -0.04 1.21 1.15 3fqeA1 ILE 510 HG23 -0.21 0.00 -0.07 -0.04 0.93 0.61 3fqeA1 ILE 510 HD13 -0.04 0.03 -0.03 -0.04 0.88 0.80 3fqeA1 SER 511 H -0.05 0.67 0.30 -0.55 8.46 8.84 3fqeA1 SER 511 HA 0.23 0.17 0.48 -0.75 4.49 4.62 3fqeA1 SER 511 HB2 0.07 -0.06 0.13 -0.04 3.95 4.05 3fqeA1 SER 511 HB3 0.02 0.01 -0.17 -0.04 3.93 3.75 3fqeA1 ASP 512 H 0.04 0.11 0.07 -0.55 8.40 8.07 3fqeA1 ASP 512 HA -0.07 -0.05 0.35 -0.75 4.63 4.11 3fqeA1 ASP 512 HB2 -0.06 0.22 -0.10 -0.04 2.71 2.72 3fqeA1 ASP 512 HB3 -0.07 -0.04 0.11 -0.04 2.70 2.67 3fqeA1 PHE 513 H 0.11 0.11 0.01 -0.55 8.34 8.01 3fqeA1 PHE 513 HA -0.41 0.25 0.63 -0.75 4.62 4.33 3fqeA1 PHE 513 HB2 -0.17 0.02 0.04 -0.04 3.15 2.99 3fqeA1 PHE 513 HB3 -0.21 0.04 0.14 -0.04 3.06 2.98 3fqeA1 PHE 513 HD2 -0.18 -0.07 -0.15 -0.04 7.28 6.84 3fqeA1 PHE 513 HE2 -0.02 0.04 -0.17 -0.04 7.38 7.19 3fqeA1 PHE 513 HZ 0.03 -0.00 -0.15 -0.04 7.32 7.15 3fqeA1 GLY 514 H -0.10 0.08 -0.32 -0.55 8.43 7.54 3fqeA1 GLY 514 HA2 -0.06 0.10 0.38 -0.51 4.01 3.91 3fqeA1 GLY 514 HA3 -0.07 -0.02 0.25 -0.51 4.01 3.66 3fqeA1 LEU 515 H -0.12 0.11 -0.29 -0.55 8.37 7.52 3fqeA1 LEU 515 HA -0.07 0.16 0.76 -0.75 4.35 4.45 3fqeA1 LEU 515 HB2 -0.08 0.04 -0.09 -0.04 1.64 1.46 3fqeA1 LEU 515 HB3 -0.12 -0.02 0.08 -0.04 1.64 1.54 3fqeA1 LEU 515 HG -0.00 -0.13 -0.14 -0.04 1.64 1.33 3fqeA1 LEU 515 HD13 0.06 0.01 0.02 -0.04 0.93 0.97 3fqeA1 LEU 515 HD23 0.08 0.03 -0.06 -0.04 0.89 0.91 3fqeA1 SER 516 H -0.09 0.29 -0.36 -0.55 8.46 7.75 3fqeA1 SER 516 HA -0.09 0.16 0.32 -0.75 4.49 4.12 3fqeA1 SER 516 HB2 0.04 0.08 0.07 -0.04 3.95 4.10 3fqeA1 SER 516 HB3 0.13 -0.00 -0.03 -0.04 3.93 3.98 3fqeA1 LYS 517 H -0.00 0.43 0.22 -0.55 8.42 8.52 3fqeA1 LYS 517 HA -0.10 0.15 0.82 -0.75 4.32 4.44 3fqeA1 LYS 517 HB2 -0.28 -0.13 -0.04 -0.04 1.87 1.38 3fqeA1 LYS 517 HB3 -0.33 0.06 -0.09 -0.04 1.79 1.39 3fqeA1 LYS 517 HG2 -0.52 0.13 -0.48 -0.04 1.46 0.55 3fqeA1 LYS 517 HG3 -1.83 -0.09 -0.15 -0.04 1.46 -0.65 3fqeA1 LYS 517 HD2 -0.50 -0.07 -0.05 -0.04 1.69 1.02 3fqeA1 LYS 517 HD3 -0.26 0.19 0.02 -0.04 1.68 1.60 3fqeA1 LYS 517 HE2 -0.23 0.12 -0.28 -0.04 2.99 2.55 3fqeA1 LYS 517 HE3 -0.53 -0.08 -0.14 -0.04 2.99 2.21 3fqeA1 ALA 518 H -0.05 0.16 0.10 -0.55 8.40 8.06 3fqeA1 ALA 518 HA -0.81 0.17 0.89 -0.75 4.34 3.83 3fqeA1 ALA 518 HB3 -0.33 0.02 0.09 -0.04 1.41 1.14 3fqeA1 LEU 519 H -0.30 0.69 0.31 -0.55 8.37 8.53 3fqeA1 LEU 519 HA -0.05 -0.06 0.42 -0.75 4.35 3.90 3fqeA1 LEU 519 HB2 -0.11 0.11 0.10 -0.04 1.64 1.71 3fqeA1 LEU 519 HB3 -0.06 0.11 -0.00 -0.04 1.64 1.65 3fqeA1 LEU 519 HG -0.04 0.07 -0.19 -0.04 1.64 1.44 3fqeA1 LEU 519 HD13 0.02 -0.05 -0.19 -0.04 0.93 0.66 3fqeA1 LEU 519 HD23 0.07 -0.03 -0.32 -0.04 0.89 0.56 3fqeA1 ARG 520 H -0.05 0.06 0.16 -0.55 8.46 8.08 3fqeA1 ARG 520 HA -0.07 0.11 0.63 -0.75 4.34 4.25 3fqeA1 ARG 520 HB2 -0.07 -0.00 0.17 -0.04 1.90 1.96 3fqeA1 ARG 520 HB3 -0.06 -0.11 0.06 -0.04 1.80 1.65 3fqeA1 ARG 520 HG2 -0.03 0.01 0.08 -0.04 1.67 1.69 3fqeA1 ARG 520 HG3 -0.02 0.08 0.08 -0.04 1.67 1.76 3fqeA1 ARG 520 HD2 -0.01 0.02 0.04 -0.04 3.22 3.23 3fqeA1 ARG 520 HD3 -0.03 0.01 0.07 -0.04 3.22 3.22 3fqeA1 ALA 521 H -0.06 0.15 0.17 -0.55 8.40 8.11 3fqeA1 ALA 521 HA -0.06 0.16 0.39 -0.75 4.34 4.08 3fqeA1 ALA 521 HB3 -0.04 0.01 0.12 -0.04 1.41 1.45 3fqeA1 ASP 522 H -0.06 -0.03 -0.59 -0.55 8.40 7.17 3fqeA1 ASP 522 HA -0.04 0.22 0.83 -0.75 4.63 4.88 3fqeA1 ASP 522 HB2 -0.04 0.00 0.15 -0.04 2.71 2.78 3fqeA1 ASP 522 HB3 -0.04 -0.01 -0.04 -0.04 2.70 2.57 3fqeA1 GLU 523 H -0.08 0.66 -0.06 -0.55 8.60 8.57 3fqeA1 GLU 523 HA -0.14 0.14 0.92 -0.75 4.29 4.45 3fqeA1 GLU 523 HB2 -0.17 -0.05 0.11 -0.04 2.09 1.93 3fqeA1 GLU 523 HB3 -0.41 -0.01 0.14 -0.04 1.99 1.66 3fqeA1 GLU 523 HG2 -0.15 -0.04 -0.32 -0.04 2.34 1.79 3fqeA1 GLU 523 HG3 -0.28 0.01 0.02 -0.04 2.34 2.05 3fqeA1 ASN 524 H -0.10 0.14 0.15 -0.55 8.53 8.18 3fqeA1 ASN 524 HA 0.01 0.23 0.76 -0.75 4.76 5.00 3fqeA1 ASN 524 HB2 0.14 -0.03 -0.01 -0.04 2.88 2.94 3fqeA1 ASN 524 HB3 0.05 -0.00 0.14 -0.04 2.79 2.94 3fqeA1 ASN 524 HD21 0.01 0.04 -0.09 -0.04 7.03 6.95 3fqeA1 ASN 524 HD22 0.01 0.05 -0.08 -0.04 7.74 7.67 3fqeA1 TYR 525 H -0.31 0.15 -0.03 -0.55 8.29 7.55 3fqeA1 TYR 525 HA 0.08 0.19 0.69 -0.75 4.56 4.77 3fqeA1 TYR 525 HB2 0.04 -0.02 -0.23 -0.04 3.06 2.82 3fqeA1 TYR 525 HB3 0.01 -0.02 -0.33 -0.04 2.98 2.59 3fqeA1 TYR 525 HD2 0.00 -0.01 -0.39 -0.04 7.15 6.71 3fqeA1 TYR 525 HE2 -0.03 0.04 -0.08 -0.04 6.85 6.74 3fqeA1 TYR 526 H 0.39 0.73 0.32 -0.55 8.29 9.18 3fqeA1 TYR 526 HA 0.04 0.14 0.93 -0.75 4.56 4.92 3fqeA1 TYR 526 HB2 0.03 0.03 -0.04 -0.04 3.06 3.04 3fqeA1 TYR 526 HB3 0.11 0.00 0.10 -0.04 2.98 3.15 3fqeA1 TYR 526 HD2 0.05 -0.06 -0.10 -0.04 7.15 7.00 3fqeA1 TYR 526 HE2 -0.00 -0.04 -0.10 -0.04 6.85 6.67 3fqeA1 LYS 527 H -0.31 0.18 0.13 -0.55 8.42 7.86 3fqeA1 LYS 527 HA 0.08 0.31 0.89 -0.75 4.32 4.85 3fqeA1 LYS 527 HB2 0.23 -0.06 -0.00 -0.04 1.87 2.00 3fqeA1 LYS 527 HB3 -0.04 -0.06 0.18 -0.04 1.79 1.82 3fqeA1 LYS 527 HG2 0.06 -0.09 0.00 -0.04 1.46 1.39 3fqeA1 LYS 527 HG3 0.01 0.17 -0.15 -0.04 1.46 1.44 3fqeA1 LYS 527 HD2 0.18 0.16 0.04 -0.04 1.69 2.03 3fqeA1 LYS 527 HD3 0.13 -0.11 -0.03 -0.04 1.68 1.64 3fqeA1 LYS 527 HE2 0.23 0.08 0.00 -0.04 2.99 3.26 3fqeA1 LYS 527 HE3 0.10 -0.12 -0.01 -0.04 2.99 2.93 3fqeA1 ALA 528 H 0.23 0.62 0.34 -0.55 8.40 9.05 3fqeA1 ALA 528 HA 0.01 0.05 0.50 -0.75 4.34 4.15 3fqeA1 ALA 528 HB3 0.66 -0.02 0.10 -0.04 1.41 2.10 3fqeA1 GLN 529 H 0.16 0.07 0.08 -0.55 8.47 8.23 3fqeA1 GLN 529 HA -0.10 0.21 0.52 -0.75 4.36 4.24 3fqeA1 GLN 529 HB2 0.02 -0.01 -0.06 -0.04 2.15 2.06 3fqeA1 GLN 529 HB3 -0.02 -0.02 0.06 -0.04 2.02 1.99 3fqeA1 GLN 529 HG2 -0.05 -0.05 0.02 -0.04 2.40 2.29 3fqeA1 GLN 529 HG3 -0.04 0.30 -0.07 -0.04 2.39 2.53 3fqeA1 GLN 529 HE21 -0.01 -0.02 -0.01 -0.04 6.97 6.88 3fqeA1 GLN 529 HE22 -0.02 -0.02 -0.01 -0.04 7.69 7.60 3fqeA1 LYS 533 HA -0.04 -0.09 0.24 -0.75 4.32 3.68 3fqeA1 LYS 533 HB2 0.01 -0.01 0.06 -0.04 1.87 1.90 3fqeA1 LYS 533 HB3 0.07 -0.03 0.03 -0.04 1.79 1.82 3fqeA1 LYS 533 HG2 0.07 -0.01 -0.17 -0.04 1.46 1.32 3fqeA1 LYS 533 HG3 0.05 -0.03 0.02 -0.04 1.46 1.45 3fqeA1 LYS 533 HD2 0.02 0.01 0.01 -0.04 1.69 1.69 3fqeA1 LYS 533 HD3 0.04 -0.01 -0.02 -0.04 1.68 1.64 3fqeA1 LYS 533 HE2 0.04 -0.01 -0.01 -0.04 2.99 2.97 3fqeA1 LYS 533 HE3 0.02 -0.00 0.02 -0.04 2.99 2.99 3fqeA1 TRP 534 H 0.20 0.10 0.13 -0.55 7.97 7.85 3fqeA1 TRP 534 HA 0.05 0.31 0.90 -0.75 4.62 5.13 3fqeA1 TRP 534 HB2 0.16 -0.06 0.03 -0.04 3.23 3.32 3fqeA1 TRP 534 HB3 0.14 -0.01 -0.17 -0.04 3.23 3.15 3fqeA1 TRP 534 HD1 0.14 0.24 -0.22 -0.04 7.22 7.34 3fqeA1 TRP 534 HE1 0.11 -0.00 -0.03 -0.04 10.20 10.24 3fqeA1 TRP 534 HE3 0.37 -0.06 -0.11 -0.04 7.59 7.76 3fqeA1 TRP 534 HZ2 0.25 -0.07 -0.02 -0.04 7.44 7.56 3fqeA1 TRP 534 HZ3 0.32 0.12 -0.06 -0.04 7.13 7.47 3fqeA1 TRP 534 HH2 0.59 0.02 -0.03 -0.04 7.19 7.73 3fqeA1 PRO 535 HA 0.13 0.06 0.53 -0.51 4.44 4.66 3fqeA1 PRO 535 HB2 -0.08 -0.04 0.12 -0.04 2.28 2.23 3fqeA1 PRO 535 HB3 -0.18 0.05 0.08 -0.04 2.02 1.92 3fqeA1 PRO 535 HG2 -0.65 0.03 0.04 -0.04 2.03 1.41 3fqeA1 PRO 535 HG3 -0.15 0.08 0.10 -0.04 2.03 2.02 3fqeA1 PRO 535 HD2 -0.06 0.15 0.19 -0.04 3.68 3.92 3fqeA1 PRO 535 HD3 0.05 0.19 0.16 -0.04 3.65 4.02 3fqeA1 VAL 536 H 0.13 0.50 0.11 -0.55 8.24 8.43 3fqeA1 VAL 536 HA 0.08 0.06 0.15 -0.75 4.13 3.66 3fqeA1 VAL 536 HB 0.08 -0.05 0.14 -0.04 2.12 2.25 3fqeA1 VAL 536 HG13 0.04 -0.00 -0.07 -0.04 0.97 0.89 3fqeA1 VAL 536 HG23 0.22 0.09 0.05 -0.04 0.95 1.28 3fqeA1 LYS 537 H 0.18 0.07 -0.24 -0.55 8.42 7.88 3fqeA1 LYS 537 HA -0.20 0.11 0.29 -0.75 4.32 3.77 3fqeA1 LYS 537 HB2 -0.32 -0.03 -0.05 -0.04 1.87 1.43 3fqeA1 LYS 537 HB3 -0.34 0.04 -0.01 -0.04 1.79 1.44 3fqeA1 LYS 537 HG2 -0.22 0.02 -0.08 -0.04 1.46 1.15 3fqeA1 LYS 537 HG3 -0.03 -0.14 -0.02 -0.04 1.46 1.22 3fqeA1 LYS 537 HD2 0.03 -0.07 -0.04 -0.04 1.69 1.57 3fqeA1 LYS 537 HD3 -0.06 0.21 -0.12 -0.04 1.68 1.67 3fqeA1 LYS 537 HE2 -0.03 0.04 -0.08 -0.04 2.99 2.87 3fqeA1 LYS 537 HE3 0.01 -0.18 -0.03 -0.04 2.99 2.75 3fqeA1 TRP 538 H 0.40 0.40 -0.44 -0.55 7.97 7.78 3fqeA1 TRP 538 HA 0.30 0.18 0.84 -0.75 4.62 5.18 3fqeA1 TRP 538 HB2 0.01 0.11 -0.01 -0.04 3.23 3.30 3fqeA1 TRP 538 HB3 0.22 -0.03 0.05 -0.04 3.23 3.42 3fqeA1 TRP 538 HD1 0.18 0.23 0.13 -0.04 7.22 7.71 3fqeA1 TRP 538 HE1 0.13 -0.12 -0.03 -0.04 10.20 10.14 3fqeA1 TRP 538 HE3 0.00 -0.01 -0.21 -0.04 7.59 7.33 3fqeA1 TRP 538 HZ2 0.11 -0.02 -0.03 -0.04 7.44 7.46 3fqeA1 TRP 538 HZ3 0.05 -0.03 -0.07 -0.04 7.13 7.04 3fqeA1 TRP 538 HH2 0.08 0.02 -0.03 -0.04 7.19 7.22 3fqeA1 TYR 539 H 0.26 0.40 -0.19 -0.55 8.29 8.21 3fqeA1 TYR 539 HA 0.10 0.03 0.49 -0.75 4.56 4.43 3fqeA1 TYR 539 HB2 0.05 0.12 0.08 -0.04 3.06 3.27 3fqeA1 TYR 539 HB3 -0.12 -0.01 -0.09 -0.04 2.98 2.73 3fqeA1 TYR 539 HD2 0.14 0.02 -0.28 -0.04 7.15 6.99 3fqeA1 TYR 539 HE2 -0.53 -0.02 -0.16 -0.04 6.85 6.11 3fqeA1 ALA 540 H -0.23 0.05 0.20 -0.55 8.40 7.87 3fqeA1 ALA 540 HA -2.19 0.26 0.52 -0.75 4.34 2.18 3fqeA1 ALA 540 HB3 -0.42 0.01 0.19 -0.04 1.41 1.15 3fqeA1 PRO 541 HA -0.44 0.09 0.45 -0.51 4.44 4.03 3fqeA1 PRO 541 HB2 -0.83 0.03 0.13 -0.04 2.28 1.57 3fqeA1 PRO 541 HB3 -0.67 0.04 0.09 -0.04 2.02 1.45 3fqeA1 PRO 541 HG2 -1.06 0.12 0.13 -0.04 2.03 1.19 3fqeA1 PRO 541 HG3 -0.66 0.07 0.09 -0.04 2.03 1.49 3fqeA1 PRO 541 HD2 -1.05 0.16 0.25 -0.04 3.68 2.99 3fqeA1 PRO 541 HD3 -2.56 0.21 0.23 -0.04 3.65 1.48 3fqeA1 GLU 542 H -0.44 0.19 -0.12 -0.55 8.60 7.68 3fqeA1 GLU 542 HA -0.08 0.09 0.40 -0.75 4.29 3.94 3fqeA1 GLU 542 HB2 -0.16 0.02 0.08 -0.04 2.09 1.99 3fqeA1 GLU 542 HB3 -0.20 0.02 0.11 -0.04 1.99 1.88 3fqeA1 GLU 542 HG2 -0.34 0.18 -0.11 -0.04 2.34 2.02 3fqeA1 GLU 542 HG3 -0.22 -0.02 -0.03 -0.04 2.34 2.03 3fqeA1 CYS 543 H -0.48 0.20 -0.34 -0.55 8.50 7.32 3fqeA1 CYS 543 HA -0.88 -0.01 0.46 -0.75 4.58 3.40 3fqeA1 CYS 543 HB2 -0.57 0.15 0.02 -0.04 2.97 2.52 3fqeA1 CYS 543 HB3 -1.52 0.01 -0.07 -0.04 2.97 1.34 3fqeA1 ILE 544 H -0.30 0.39 -0.10 -0.55 8.25 7.69 3fqeA1 ILE 544 HA 0.08 0.05 0.41 -0.75 4.18 3.96 3fqeA1 ILE 544 HB -0.19 0.09 0.13 -0.04 1.89 1.87 3fqeA1 ILE 544 HG12 -0.10 0.11 -0.07 -0.04 1.49 1.39 3fqeA1 ILE 544 HG13 -0.07 0.03 -0.05 -0.04 1.21 1.07 3fqeA1 ILE 544 HG23 -0.05 -0.01 -0.11 -0.04 0.93 0.71 3fqeA1 ILE 544 HD13 0.25 -0.01 -0.06 -0.04 0.88 1.02 3fqeA1 ASN 545 H -0.34 0.51 -0.03 -0.55 8.53 8.12 3fqeA1 ASN 545 HA -0.43 0.10 0.43 -0.75 4.76 4.11 3fqeA1 ASN 545 HB2 -0.52 -0.00 0.05 -0.04 2.88 2.37 3fqeA1 ASN 545 HB3 -0.84 -0.02 -0.02 -0.04 2.79 1.87 3fqeA1 ASN 545 HD21 -0.10 -0.01 -0.00 -0.04 7.03 6.87 3fqeA1 ASN 545 HD22 -0.19 -0.05 -0.07 -0.04 7.74 7.38 3fqeA1 TYR 546 H -0.34 0.25 -0.15 -0.55 8.29 7.50 3fqeA1 TYR 546 HA -0.23 0.22 0.89 -0.75 4.56 4.69 3fqeA1 TYR 546 HB2 -0.25 0.08 0.11 -0.04 3.06 2.95 3fqeA1 TYR 546 HB3 -0.16 -0.03 0.12 -0.04 2.98 2.87 3fqeA1 TYR 546 HD2 -0.15 -0.01 0.02 -0.04 7.15 6.96 3fqeA1 TYR 546 HE2 -0.09 -0.02 -0.04 -0.04 6.85 6.67 3fqeA1 TYR 547 H -0.41 0.23 -0.14 -0.55 8.29 7.42 3fqeA1 TYR 547 HA 0.04 0.20 0.38 -0.75 4.56 4.43 3fqeA1 TYR 547 HB2 0.14 0.13 0.10 -0.04 3.06 3.39 3fqeA1 TYR 547 HB3 0.42 -0.14 0.12 -0.04 2.98 3.33 3fqeA1 TYR 547 HD2 0.33 0.02 -0.19 -0.04 7.15 7.27 3fqeA1 TYR 547 HE2 0.02 -0.04 -0.07 -0.04 6.85 6.73 3fqeA1 LYS 548 H -0.30 0.25 -0.20 -0.55 8.42 7.62 3fqeA1 LYS 548 HA 0.06 0.30 0.84 -0.75 4.32 4.76 3fqeA1 LYS 548 HB2 -0.30 -0.06 -0.05 -0.04 1.87 1.42 3fqeA1 LYS 548 HB3 -0.42 -0.08 -0.18 -0.04 1.79 1.07 3fqeA1 LYS 548 HG2 -0.27 0.00 -0.17 -0.04 1.46 0.99 3fqeA1 LYS 548 HG3 -0.10 0.31 -0.27 -0.04 1.46 1.37 3fqeA1 LYS 548 HD2 -0.43 -0.05 -0.06 -0.04 1.69 1.12 3fqeA1 LYS 548 HD3 -0.96 -0.07 -0.09 -0.04 1.68 0.51 3fqeA1 LYS 548 HE2 -0.23 -0.00 -0.05 -0.04 2.99 2.67 3fqeA1 LYS 548 HE3 -0.14 0.11 -0.01 -0.04 2.99 2.91 3fqeA1 PHE 549 H 0.36 0.77 0.31 -0.55 8.34 9.23 3fqeA1 PHE 549 HA -0.07 0.05 0.90 -0.75 4.62 4.74 3fqeA1 PHE 549 HB2 0.15 0.06 0.14 -0.04 3.15 3.46 3fqeA1 PHE 549 HB3 -0.03 -0.06 -0.02 -0.04 3.06 2.90 3fqeA1 PHE 549 HD2 -0.18 0.08 -0.06 -0.04 7.28 7.08 3fqeA1 PHE 549 HE2 -1.16 0.01 -0.09 -0.04 7.38 6.11 3fqeA1 PHE 549 HZ -2.03 0.03 -0.11 -0.04 7.32 5.18 3fqeA1 SER 550 H 0.09 0.11 0.25 -0.55 8.46 8.36 3fqeA1 SER 550 HA 0.16 0.30 0.86 -0.75 4.49 5.06 3fqeA1 SER 550 HB2 0.10 0.08 0.26 -0.04 3.95 4.34 3fqeA1 SER 550 HB3 0.15 0.09 -0.05 -0.04 3.93 4.08 3fqeA1 SER 551 H 0.12 0.35 0.21 -0.55 8.46 8.59 3fqeA1 SER 551 HA 0.22 0.07 0.62 -0.75 4.49 4.65 3fqeA1 SER 551 HB2 0.11 0.06 0.22 -0.04 3.95 4.30 3fqeA1 SER 551 HB3 0.19 -0.05 0.04 -0.04 3.93 4.07 3fqeA1 LYS 552 H 0.06 0.17 -0.02 -0.55 8.42 8.07 3fqeA1 LYS 552 HA -0.03 0.19 0.58 -0.75 4.32 4.29 3fqeA1 LYS 552 HB2 0.02 -0.10 0.02 -0.04 1.87 1.77 3fqeA1 LYS 552 HB3 0.03 0.15 0.06 -0.04 1.79 1.98 3fqeA1 LYS 552 HG2 0.02 -0.16 0.07 -0.04 1.46 1.35 3fqeA1 LYS 552 HG3 0.01 0.10 0.01 -0.04 1.46 1.53 3fqeA1 LYS 552 HD2 -0.01 0.23 -0.20 -0.04 1.69 1.67 3fqeA1 LYS 552 HD3 -0.04 -0.13 -0.17 -0.04 1.68 1.30 3fqeA1 LYS 552 HE2 -0.01 -0.21 -0.13 -0.04 2.99 2.59 3fqeA1 LYS 552 HE3 0.01 -0.12 -0.01 -0.04 2.99 2.82 3fqeA1 SER 553 H 0.08 0.07 -0.37 -0.55 8.46 7.69 3fqeA1 SER 553 HA 0.08 0.11 0.60 -0.75 4.49 4.52 3fqeA1 SER 553 HB2 0.11 0.13 0.16 -0.04 3.95 4.32 3fqeA1 SER 553 HB3 -0.07 -0.01 0.16 -0.04 3.93 3.97 3fqeA1 ASP 554 H 0.22 0.30 -0.04 -0.55 8.40 8.33 3fqeA1 ASP 554 HA 0.33 0.02 0.59 -0.75 4.63 4.81 3fqeA1 ASP 554 HB2 0.46 0.19 0.21 -0.04 2.71 3.53 3fqeA1 ASP 554 HB3 0.41 0.01 0.05 -0.04 2.70 3.13 3fqeA1 VAL 555 H 0.08 0.38 -0.18 -0.55 8.24 7.96 3fqeA1 VAL 555 HA -0.22 -0.04 0.48 -0.75 4.13 3.61 3fqeA1 VAL 555 HB -0.09 0.22 0.25 -0.04 2.12 2.46 3fqeA1 VAL 555 HG13 -0.18 0.05 -0.07 -0.04 0.97 0.74 3fqeA1 VAL 555 HG23 -1.06 0.06 0.03 -0.04 0.95 -0.06 3fqeA1 TRP 556 H 0.34 0.42 -0.03 -0.55 7.97 8.15 3fqeA1 TRP 556 HA 0.25 0.23 0.38 -0.75 4.62 4.73 3fqeA1 TRP 556 HB2 0.11 0.06 0.20 -0.04 3.23 3.55 3fqeA1 TRP 556 HB3 0.15 0.08 0.20 -0.04 3.23 3.62 3fqeA1 TRP 556 HD1 0.24 0.21 -0.58 -0.04 7.22 7.04 3fqeA1 TRP 556 HE1 -0.03 0.03 -0.31 -0.04 10.20 9.84 3fqeA1 TRP 556 HE3 0.10 0.16 -0.01 -0.04 7.59 7.80 3fqeA1 TRP 556 HZ2 -0.20 -0.02 -0.04 -0.04 7.44 7.14 3fqeA1 TRP 556 HZ3 0.09 0.05 -0.61 -0.04 7.13 6.62 3fqeA1 TRP 556 HH2 0.03 0.03 -0.02 -0.04 7.19 7.19 3fqeA1 SER 557 H 0.52 0.24 -0.20 -0.55 8.46 8.48 3fqeA1 SER 557 HA 0.61 0.10 0.48 -0.75 4.49 4.92 3fqeA1 SER 557 HB2 0.41 -0.06 0.14 -0.04 3.95 4.39 3fqeA1 SER 557 HB3 0.55 0.09 0.20 -0.04 3.93 4.73 3fqeA1 PHE 558 H 0.49 0.60 -0.14 -0.55 8.34 8.73 3fqeA1 PHE 558 HA 0.20 -0.07 0.47 -0.75 4.62 4.47 3fqeA1 PHE 558 HB2 0.40 0.01 0.11 -0.04 3.15 3.62 3fqeA1 PHE 558 HB3 0.18 0.23 0.16 -0.04 3.06 3.59 3fqeA1 PHE 558 HD2 0.09 0.03 -0.10 -0.04 7.28 7.26 3fqeA1 PHE 558 HE2 0.05 -0.01 -0.08 -0.04 7.38 7.30 3fqeA1 PHE 558 HZ 0.07 0.11 -0.09 -0.04 7.32 7.36 3fqeA1 GLY 559 H 0.13 0.57 -0.22 -0.55 8.43 8.37 3fqeA1 GLY 559 HA2 -0.39 -0.05 0.46 -0.51 4.01 3.52 3fqeA1 GLY 559 HA3 -0.49 0.18 0.31 -0.51 4.01 3.49 3fqeA1 VAL 560 H 0.36 0.44 -0.07 -0.55 8.24 8.42 3fqeA1 VAL 560 HA 0.37 -0.01 0.43 -0.75 4.13 4.16 3fqeA1 VAL 560 HB 0.28 0.15 0.21 -0.04 2.12 2.72 3fqeA1 VAL 560 HG13 -0.53 -0.03 -0.02 -0.04 0.97 0.35 3fqeA1 VAL 560 HG23 0.14 0.07 0.07 -0.04 0.95 1.18 3fqeA1 LEU 561 H 0.26 0.72 -0.10 -0.55 8.37 8.71 3fqeA1 LEU 561 HA 0.29 -0.14 0.43 -0.75 4.35 4.18 3fqeA1 LEU 561 HB2 0.25 0.13 -0.01 -0.04 1.64 1.97 3fqeA1 LEU 561 HB3 -0.03 0.15 0.13 -0.04 1.64 1.85 3fqeA1 LEU 561 HG 0.10 -0.18 -0.14 -0.04 1.64 1.39 3fqeA1 LEU 561 HD13 0.13 -0.01 -0.30 -0.04 0.93 0.70 3fqeA1 LEU 561 HD23 -0.05 0.00 -0.28 -0.04 0.89 0.52 3fqeA1 MET 562 H -0.21 0.80 -0.08 -0.55 8.47 8.44 3fqeA1 MET 562 HA -0.09 -0.06 0.41 -0.75 4.52 4.03 3fqeA1 MET 562 HB2 -0.19 0.23 0.21 -0.04 2.15 2.36 3fqeA1 MET 562 HB3 0.03 -0.05 -0.02 -0.04 2.03 1.95 3fqeA1 MET 562 HG2 -0.26 -0.10 0.00 -0.04 2.63 2.23 3fqeA1 MET 562 HG3 -1.02 0.13 0.03 -0.04 2.56 1.66 3fqeA1 MET 562 HE3 0.00 0.02 -0.00 -0.04 2.10 2.08 3fqeA1 TRP 563 H 0.28 0.60 -0.11 -0.55 7.97 8.20 3fqeA1 TRP 563 HA 0.13 -0.00 0.30 -0.75 4.62 4.30 3fqeA1 TRP 563 HB2 0.28 0.04 0.09 -0.04 3.23 3.60 3fqeA1 TRP 563 HB3 0.12 0.10 0.11 -0.04 3.23 3.52 3fqeA1 TRP 563 HD1 0.31 0.02 -0.08 -0.04 7.22 7.44 3fqeA1 TRP 563 HE1 0.05 0.39 -0.08 -0.04 10.20 10.51 3fqeA1 TRP 563 HE3 -0.01 0.07 -0.38 -0.04 7.59 7.23 3fqeA1 TRP 563 HZ2 -0.03 -0.02 -0.05 -0.04 7.44 7.30 3fqeA1 TRP 563 HZ3 -0.03 0.21 -0.53 -0.04 7.13 6.75 3fqeA1 TRP 563 HH2 -0.03 0.01 -0.08 -0.04 7.19 7.04 3fqeA1 GLU 564 H 0.37 0.56 -0.23 -0.55 8.60 8.75 3fqeA1 GLU 564 HA 0.24 0.12 0.36 -0.75 4.29 4.26 3fqeA1 GLU 564 HB2 0.24 0.13 0.22 -0.04 2.09 2.64 3fqeA1 GLU 564 HB3 0.20 -0.14 -0.06 -0.04 1.99 1.96 3fqeA1 GLU 564 HG2 0.41 0.20 -0.00 -0.04 2.34 2.91 3fqeA1 GLU 564 HG3 0.40 0.17 0.03 -0.04 2.34 2.90 3fqeA1 ALA 565 H -0.01 0.71 0.00 -0.55 8.40 8.56 3fqeA1 ALA 565 HA -0.20 -0.03 0.43 -0.75 4.34 3.78 3fqeA1 ALA 565 HB3 -0.28 -0.00 0.08 -0.04 1.41 1.16 3fqeA1 PHE 566 H -0.07 0.77 -0.05 -0.55 8.34 8.45 3fqeA1 PHE 566 HA -0.32 0.07 0.57 -0.75 4.62 4.19 3fqeA1 PHE 566 HB2 -0.23 0.07 0.04 -0.04 3.15 2.99 3fqeA1 PHE 566 HB3 -0.18 -0.00 0.05 -0.04 3.06 2.89 3fqeA1 PHE 566 HD2 -0.10 0.13 -0.04 -0.04 7.28 7.23 3fqeA1 PHE 566 HE2 -0.04 -0.02 -0.01 -0.04 7.38 7.26 3fqeA1 PHE 566 HZ 0.01 -0.07 -0.06 -0.04 7.32 7.15 3fqeA1 SER 567 H -0.35 0.40 -0.35 -0.55 8.46 7.62 3fqeA1 SER 567 HA -0.22 0.10 0.79 -0.75 4.49 4.41 3fqeA1 SER 567 HB2 -0.70 0.04 0.11 -0.04 3.95 3.35 3fqeA1 SER 567 HB3 -0.57 -0.11 0.16 -0.04 3.93 3.37 3fqeA1 TYR 568 H -0.29 0.30 -0.51 -0.55 8.29 7.24 3fqeA1 TYR 568 HA -0.08 0.06 0.28 -0.75 4.56 4.07 3fqeA1 TYR 568 HB2 -0.08 0.05 -0.26 -0.04 3.06 2.72 3fqeA1 TYR 568 HB3 -0.07 0.12 0.14 -0.04 2.98 3.13 3fqeA1 TYR 568 HD2 -0.08 0.04 -0.11 -0.04 7.15 6.97 3fqeA1 TYR 568 HE2 -0.02 -0.06 -0.04 -0.04 6.85 6.69 3fqeA1 GLY 569 H -0.04 0.58 -0.10 -0.55 8.43 8.32 3fqeA1 GLY 569 HA2 0.07 -0.16 0.18 -0.51 4.01 3.58 3fqeA1 GLY 569 HA3 0.06 0.22 0.43 -0.51 4.01 4.21 3fqeA1 GLN 570 H 0.03 0.27 -0.37 -0.55 8.47 7.85 3fqeA1 GLN 570 HA 0.13 0.03 0.63 -0.75 4.36 4.39 3fqeA1 GLN 570 HB2 0.01 0.10 0.07 -0.04 2.15 2.29 3fqeA1 GLN 570 HB3 0.24 0.03 -0.06 -0.04 2.02 2.19 3fqeA1 GLN 570 HG2 0.10 -0.09 0.05 -0.04 2.40 2.42 3fqeA1 GLN 570 HG3 0.06 0.08 -0.04 -0.04 2.39 2.46 3fqeA1 GLN 570 HE21 0.02 -0.05 0.02 -0.04 6.97 6.92 3fqeA1 GLN 570 HE22 0.03 0.01 0.01 -0.04 7.69 7.70 3fqeA1 LYS 571 H 0.18 0.07 0.14 -0.55 8.42 8.25 3fqeA1 LYS 571 HA 0.26 0.05 0.44 -0.75 4.32 4.32 3fqeA1 LYS 571 HB2 0.13 -0.06 0.03 -0.04 1.87 1.93 3fqeA1 LYS 571 HB3 0.16 0.04 0.04 -0.04 1.79 2.00 3fqeA1 LYS 571 HG2 0.19 0.03 0.04 -0.04 1.46 1.69 3fqeA1 LYS 571 HG3 0.13 -0.00 0.11 -0.04 1.46 1.66 3fqeA1 LYS 571 HD2 0.11 -0.03 0.02 -0.04 1.69 1.75 3fqeA1 LYS 571 HD3 0.18 -0.01 0.01 -0.04 1.68 1.82 3fqeA1 LYS 571 HE2 0.13 0.00 0.01 -0.04 2.99 3.09 3fqeA1 LYS 571 HE3 0.10 0.02 0.02 -0.04 2.99 3.08 3fqeA1 PRO 572 HA -0.66 0.13 0.53 -0.51 4.44 3.92 3fqeA1 PRO 572 HB2 -0.83 0.05 0.02 -0.04 2.28 1.47 3fqeA1 PRO 572 HB3 -0.51 0.08 0.06 -0.04 2.02 1.60 3fqeA1 PRO 572 HG2 -0.85 -0.01 -0.04 -0.04 2.03 1.09 3fqeA1 PRO 572 HG3 -1.01 0.04 -0.01 -0.04 2.03 1.01 3fqeA1 PRO 572 HD2 -0.11 0.02 0.13 -0.04 3.68 3.68 3fqeA1 PRO 572 HD3 0.14 0.12 0.16 -0.04 3.65 4.02 3fqeA1 TYR 573 H -1.00 0.13 0.11 -0.55 8.29 6.98 3fqeA1 TYR 573 HA -0.27 0.03 0.29 -0.75 4.56 3.85 3fqeA1 TYR 573 HB2 -0.23 0.08 -0.08 -0.04 3.06 2.79 3fqeA1 TYR 573 HB3 -0.19 -0.03 0.08 -0.04 2.98 2.80 3fqeA1 TYR 573 HD2 -0.36 -0.00 -0.13 -0.04 7.15 6.62 3fqeA1 TYR 573 HE2 -0.40 0.18 0.01 -0.04 6.85 6.60 3fqeA1 ARG 574 H -0.07 0.07 -0.20 -0.55 8.46 7.70 3fqeA1 ARG 574 HA 0.03 0.05 0.16 -0.75 4.34 3.82 3fqeA1 ARG 574 HB2 0.06 -0.04 0.02 -0.04 1.90 1.90 3fqeA1 ARG 574 HB3 0.07 0.15 -0.01 -0.04 1.80 1.97 3fqeA1 ARG 574 HG2 0.05 -0.04 -0.00 -0.04 1.67 1.63 3fqeA1 ARG 574 HG3 0.04 0.01 -0.24 -0.04 1.67 1.43 3fqeA1 ARG 574 HD2 0.06 -0.01 -0.06 -0.04 3.22 3.16 3fqeA1 ARG 574 HD3 0.10 0.04 -0.02 -0.04 3.22 3.29 3fqeA1 GLY 575 H 0.03 0.11 0.15 -0.55 8.43 8.18 3fqeA1 GLY 575 HA2 0.02 -0.02 0.31 -0.51 4.01 3.81 3fqeA1 GLY 575 HA3 0.02 0.05 0.36 -0.51 4.01 3.93 3fqeA1 MET 576 H 0.02 0.35 -0.16 -0.55 8.47 8.13 3fqeA1 MET 576 HA -0.01 0.10 0.89 -0.75 4.52 4.75 3fqeA1 MET 576 HB2 -0.00 0.21 0.01 -0.04 2.15 2.33 3fqeA1 MET 576 HB3 -0.04 -0.10 -0.05 -0.04 2.03 1.80 3fqeA1 MET 576 HG2 -0.01 -0.04 -0.10 -0.04 2.63 2.44 3fqeA1 MET 576 HG3 0.01 0.17 -0.43 -0.04 2.56 2.27 3fqeA1 MET 576 HE3 -0.04 -0.03 -0.18 -0.04 2.10 1.81 3fqeA1 LYS 577 H -0.02 0.12 0.12 -0.55 8.42 8.10 3fqeA1 LYS 577 HA -0.00 0.21 0.76 -0.75 4.32 4.53 3fqeA1 LYS 577 HB2 -0.01 -0.02 0.12 -0.04 1.87 1.91 3fqeA1 LYS 577 HB3 -0.01 -0.06 0.13 -0.04 1.79 1.81 3fqeA1 LYS 577 HG2 0.01 0.06 -0.01 -0.04 1.46 1.48 3fqeA1 LYS 577 HG3 -0.00 0.05 -0.01 -0.04 1.46 1.46 3fqeA1 LYS 577 HD2 -0.00 0.02 0.02 -0.04 1.69 1.68 3fqeA1 LYS 577 HD3 0.00 -0.03 0.03 -0.04 1.68 1.64 3fqeA1 LYS 577 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 3fqeA1 LYS 577 HE3 0.00 0.03 -0.01 -0.04 2.99 2.98 3fqeA1 GLY 578 H -0.00 0.20 0.16 -0.55 8.43 8.24 3fqeA1 GLY 578 HA2 -0.06 0.10 0.30 -0.51 4.01 3.84 3fqeA1 GLY 578 HA3 -0.00 0.09 0.34 -0.51 4.01 3.93 3fqeA1 SER 579 H -0.02 0.08 -0.18 -0.55 8.46 7.80 3fqeA1 SER 579 HA -0.04 0.13 0.47 -0.75 4.49 4.30 3fqeA1 SER 579 HB2 -0.03 0.07 0.02 -0.04 3.95 3.97 3fqeA1 SER 579 HB3 -0.02 0.05 0.06 -0.04 3.93 3.98 3fqeA1 GLU 580 H -0.05 0.16 -0.27 -0.55 8.60 7.90 3fqeA1 GLU 580 HA -0.05 0.10 0.60 -0.75 4.29 4.18 3fqeA1 GLU 580 HB2 -0.05 0.12 0.13 -0.04 2.09 2.25 3fqeA1 GLU 580 HB3 -0.04 0.05 0.02 -0.04 1.99 1.98 3fqeA1 GLU 580 HG2 -0.03 0.05 0.02 -0.04 2.34 2.35 3fqeA1 GLU 580 HG3 -0.03 -0.11 0.03 -0.04 2.34 2.19 3fqeA1 VAL 581 H -0.14 0.40 -0.17 -0.55 8.24 7.78 3fqeA1 VAL 581 HA -0.27 0.05 0.38 -0.75 4.13 3.53 3fqeA1 VAL 581 HB -0.30 0.11 0.07 -0.04 2.12 1.97 3fqeA1 VAL 581 HG13 -0.96 0.01 -0.14 -0.04 0.97 -0.17 3fqeA1 VAL 581 HG23 -0.39 0.02 -0.10 -0.04 0.95 0.43 3fqeA1 THR 582 H -0.13 0.39 -0.13 -0.55 8.28 7.86 3fqeA1 THR 582 HA -0.11 0.04 0.38 -0.75 4.39 3.96 3fqeA1 THR 582 HB -0.07 0.11 0.11 -0.04 4.32 4.43 3fqeA1 THR 582 HG23 -0.07 -0.00 -0.12 -0.04 1.22 0.99 3fqeA1 ALA 583 H -0.07 0.31 -0.38 -0.55 8.40 7.72 3fqeA1 ALA 583 HA -0.04 0.00 0.36 -0.75 4.34 3.91 3fqeA1 ALA 583 HB3 -0.04 0.03 0.13 -0.04 1.41 1.49 3fqeA1 MET 584 H -0.07 0.56 -0.13 -0.55 8.47 8.28 3fqeA1 MET 584 HA -0.03 -0.02 0.39 -0.75 4.52 4.11 3fqeA1 MET 584 HB2 -0.04 -0.03 0.07 -0.04 2.15 2.10 3fqeA1 MET 584 HB3 -0.09 0.16 0.19 -0.04 2.03 2.25 3fqeA1 MET 584 HG2 -0.01 0.13 -0.39 -0.04 2.63 2.31 3fqeA1 MET 584 HG3 -0.01 -0.07 -0.07 -0.04 2.56 2.37 3fqeA1 MET 584 HE3 -0.04 -0.02 -0.39 -0.04 2.10 1.62 3fqeA1 LEU 585 H -0.05 0.57 -0.05 -0.55 8.37 8.30 3fqeA1 LEU 585 HA 0.06 0.26 0.45 -0.75 4.35 4.36 3fqeA1 LEU 585 HB2 0.04 0.03 0.12 -0.04 1.64 1.78 3fqeA1 LEU 585 HB3 0.23 -0.03 0.05 -0.04 1.64 1.85 3fqeA1 LEU 585 HG -0.10 0.11 0.04 -0.04 1.64 1.65 3fqeA1 LEU 585 HD13 0.00 -0.03 -0.09 -0.04 0.93 0.77 3fqeA1 LEU 585 HD23 0.09 0.05 0.03 -0.04 0.89 1.01 3fqeA1 GLU 586 H 0.01 0.49 -0.14 -0.55 8.60 8.42 3fqeA1 GLU 586 HA -0.04 0.01 0.49 -0.75 4.29 4.00 3fqeA1 GLU 586 HB2 0.01 0.05 0.13 -0.04 2.09 2.24 3fqeA1 GLU 586 HB3 -0.02 0.11 0.12 -0.04 1.99 2.16 3fqeA1 GLU 586 HG2 -0.06 0.00 -0.09 -0.04 2.34 2.15 3fqeA1 GLU 586 HG3 -0.06 -0.05 0.07 -0.04 2.34 2.27 3fqeA1 LYS 587 H -0.02 0.41 -0.17 -0.55 8.42 8.09 3fqeA1 LYS 587 HA -0.04 0.02 0.55 -0.75 4.32 4.09 3fqeA1 LYS 587 HB2 -0.02 0.17 0.16 -0.04 1.87 2.14 3fqeA1 LYS 587 HB3 -0.02 -0.06 0.07 -0.04 1.79 1.74 3fqeA1 LYS 587 HG2 -0.02 -0.05 0.06 -0.04 1.46 1.41 3fqeA1 LYS 587 HG3 -0.03 0.07 0.06 -0.04 1.46 1.52 3fqeA1 LYS 587 HD2 -0.01 -0.02 0.01 -0.04 1.69 1.62 3fqeA1 LYS 587 HD3 -0.02 -0.06 0.00 -0.04 1.68 1.57 3fqeA1 LYS 587 HE2 -0.02 0.02 -0.07 -0.04 2.99 2.87 3fqeA1 LYS 587 HE3 -0.02 0.02 -0.13 -0.04 2.99 2.81 3fqeA1 GLY 588 H -0.01 0.39 -0.65 -0.55 8.43 7.62 3fqeA1 GLY 588 HA2 0.02 0.06 0.29 -0.51 4.01 3.87 3fqeA1 GLY 588 HA3 -0.01 0.03 0.60 -0.51 4.01 4.11 3fqeA1 GLU 589 H 0.01 0.36 -0.03 -0.55 8.60 8.40 3fqeA1 GLU 589 HA 0.02 0.09 0.69 -0.75 4.29 4.33 3fqeA1 GLU 589 HB2 -0.01 0.11 0.03 -0.04 2.09 2.18 3fqeA1 GLU 589 HB3 -0.00 -0.05 -0.06 -0.04 1.99 1.84 3fqeA1 GLU 589 HG2 0.01 -0.01 -0.05 -0.04 2.34 2.25 3fqeA1 GLU 589 HG3 -0.00 0.05 -0.20 -0.04 2.34 2.14 3fqeA1 ARG 590 H 0.02 0.22 0.13 -0.55 8.46 8.27 3fqeA1 ARG 590 HA -0.22 0.11 0.69 -0.75 4.34 4.17 3fqeA1 ARG 590 HB2 0.12 -0.02 -0.04 -0.04 1.90 1.93 3fqeA1 ARG 590 HB3 -0.01 0.01 0.01 -0.04 1.80 1.78 3fqeA1 ARG 590 HG2 0.06 0.03 -0.47 -0.04 1.67 1.24 3fqeA1 ARG 590 HG3 0.19 -0.01 -0.09 -0.04 1.67 1.72 3fqeA1 ARG 590 HD2 -0.41 -0.07 0.01 -0.04 3.22 2.71 3fqeA1 ARG 590 HD3 -0.13 0.20 0.03 -0.04 3.22 3.27 3fqeA1 MET 591 H -0.61 0.10 0.07 -0.55 8.47 7.49 3fqeA1 MET 591 HA -0.20 -0.02 0.46 -0.75 4.52 4.01 3fqeA1 MET 591 HB2 -0.72 0.02 0.06 -0.04 2.15 1.47 3fqeA1 MET 591 HB3 -0.66 0.10 0.03 -0.04 2.03 1.46 3fqeA1 MET 591 HG2 -0.88 -0.03 0.07 -0.04 2.63 1.75 3fqeA1 MET 591 HG3 -1.20 0.01 0.07 -0.04 2.56 1.40 3fqeA1 MET 591 HE3 -1.09 0.03 0.02 -0.04 2.10 1.01 3fqeA1 GLY 592 H 0.09 0.02 0.14 -0.55 8.43 8.13 3fqeA1 GLY 592 HA2 0.19 0.08 0.43 -0.51 4.01 4.19 3fqeA1 GLY 592 HA3 0.10 0.01 0.30 -0.51 4.01 3.90 3fqeA1 CYS 593 H -0.37 0.05 0.10 -0.55 8.50 7.73 3fqeA1 CYS 593 HA -0.65 0.10 0.43 -0.75 4.58 3.71 3fqeA1 CYS 593 HB2 -1.08 -0.05 0.11 -0.04 2.97 1.92 3fqeA1 CYS 593 HB3 -0.35 -0.05 0.07 -0.04 2.97 2.59 3fqeA1 PRO 594 HA -0.13 0.02 0.53 -0.51 4.44 4.35 3fqeA1 PRO 594 HB2 -0.14 0.11 -0.13 -0.04 2.28 2.07 3fqeA1 PRO 594 HB3 -0.40 0.05 -0.08 -0.04 2.02 1.55 3fqeA1 PRO 594 HG2 -0.34 -0.02 -0.03 -0.04 2.03 1.60 3fqeA1 PRO 594 HG3 -1.01 0.08 0.02 -0.04 2.03 1.07 3fqeA1 PRO 594 HD2 -0.19 0.01 0.13 -0.04 3.68 3.60 3fqeA1 PRO 594 HD3 0.03 0.16 0.19 -0.04 3.65 3.99 3fqeA1 ALA 595 H -0.06 0.10 0.15 -0.55 8.40 8.03 3fqeA1 ALA 595 HA -0.04 -0.02 0.45 -0.75 4.34 3.97 3fqeA1 ALA 595 HB3 -0.02 0.02 0.11 -0.04 1.41 1.47 3fqeA1 GLY 596 H -0.02 0.08 0.15 -0.55 8.43 8.09 3fqeA1 GLY 596 HA2 0.01 -0.05 0.31 -0.51 4.01 3.77 3fqeA1 GLY 596 HA3 0.05 0.06 0.27 -0.51 4.01 3.88 3fqeA1 CYS 597 H -0.06 0.45 -0.58 -0.55 8.50 7.77 3fqeA1 CYS 597 HA -0.08 0.08 0.59 -0.75 4.58 4.41 3fqeA1 CYS 597 HB2 -0.14 0.08 -0.02 -0.04 2.97 2.85 3fqeA1 CYS 597 HB3 -0.21 0.06 0.05 -0.04 2.97 2.83 3fqeA1 PRO 598 HA -0.03 0.08 0.45 -0.51 4.44 4.43 3fqeA1 PRO 598 HB2 -0.09 -0.17 0.02 -0.04 2.28 1.99 3fqeA1 PRO 598 HB3 0.10 0.02 0.12 -0.04 2.02 2.23 3fqeA1 PRO 598 HG2 0.20 0.02 0.08 -0.04 2.03 2.29 3fqeA1 PRO 598 HG3 0.10 0.10 0.11 -0.04 2.03 2.30 3fqeA1 PRO 598 HD2 -0.31 0.03 0.20 -0.04 3.68 3.56 3fqeA1 PRO 598 HD3 0.05 0.33 0.34 -0.04 3.65 4.32 3fqeA1 ARG 599 H -0.05 0.17 0.19 -0.55 8.46 8.21 3fqeA1 ARG 599 HA -0.04 0.17 0.37 -0.75 4.34 4.09 3fqeA1 ARG 599 HB2 -0.03 0.09 0.14 -0.04 1.90 2.06 3fqeA1 ARG 599 HB3 -0.04 -0.04 0.17 -0.04 1.80 1.85 3fqeA1 ARG 599 HG2 -0.04 -0.03 -0.23 -0.04 1.67 1.33 3fqeA1 ARG 599 HG3 0.01 0.04 0.02 -0.04 1.67 1.70 3fqeA1 ARG 599 HD2 -0.01 0.03 -0.02 -0.04 3.22 3.18 3fqeA1 ARG 599 HD3 -0.01 0.03 0.01 -0.04 3.22 3.22 3fqeA1 GLU 600 H -0.21 0.12 -0.05 -0.55 8.60 7.91 3fqeA1 GLU 600 HA -0.19 0.09 0.33 -0.75 4.29 3.77 3fqeA1 GLU 600 HB2 -0.61 0.07 -0.03 -0.04 2.09 1.48 3fqeA1 GLU 600 HB3 -0.26 0.06 0.08 -0.04 1.99 1.84 3fqeA1 GLU 600 HG2 -0.56 -0.14 0.03 -0.04 2.34 1.63 3fqeA1 GLU 600 HG3 -1.47 0.09 0.01 -0.04 2.34 0.92 3fqeA1 MET 601 H -0.33 0.13 -0.49 -0.55 8.47 7.23 3fqeA1 MET 601 HA -0.24 0.07 0.54 -0.75 4.52 4.14 3fqeA1 MET 601 HB2 -0.51 0.19 0.01 -0.04 2.15 1.80 3fqeA1 MET 601 HB3 -0.55 0.03 -0.02 -0.04 2.03 1.45 3fqeA1 MET 601 HG2 -0.26 -0.11 -0.04 -0.04 2.63 2.18 3fqeA1 MET 601 HG3 -0.06 0.05 0.00 -0.04 2.56 2.51 3fqeA1 MET 601 HE3 -0.18 -0.03 -0.18 -0.04 2.10 1.67 3fqeA1 TYR 602 H -0.11 0.36 -0.21 -0.55 8.29 7.77 3fqeA1 TYR 602 HA -0.25 0.07 0.56 -0.75 4.56 4.19 3fqeA1 TYR 602 HB2 -0.17 0.07 0.05 -0.04 3.06 2.97 3fqeA1 TYR 602 HB3 -0.13 0.08 0.12 -0.04 2.98 3.01 3fqeA1 TYR 602 HD2 -0.04 -0.00 -0.04 -0.04 7.15 7.02 3fqeA1 TYR 602 HE2 0.18 0.09 -0.17 -0.04 6.85 6.91 3fqeA1 ASP 603 H -0.13 0.51 -0.06 -0.55 8.40 8.18 3fqeA1 ASP 603 HA -0.22 0.05 0.45 -0.75 4.63 4.16 3fqeA1 ASP 603 HB2 -0.15 0.11 0.13 -0.04 2.71 2.76 3fqeA1 ASP 603 HB3 -0.12 -0.01 0.00 -0.04 2.70 2.53 3fqeA1 LEU 604 H -0.21 0.43 -0.26 -0.55 8.37 7.78 3fqeA1 LEU 604 HA -0.17 0.01 0.42 -0.75 4.35 3.85 3fqeA1 LEU 604 HB2 -0.13 0.05 0.11 -0.04 1.64 1.63 3fqeA1 LEU 604 HB3 -0.16 0.12 0.11 -0.04 1.64 1.67 3fqeA1 LEU 604 HG -0.06 -0.00 -0.17 -0.04 1.64 1.36 3fqeA1 LEU 604 HD13 -0.04 -0.02 0.01 -0.04 0.93 0.84 3fqeA1 LEU 604 HD23 0.07 -0.00 -0.06 -0.04 0.89 0.85 3fqeA1 MET 605 H -0.38 0.51 -0.16 -0.55 8.47 7.90 3fqeA1 MET 605 HA -0.77 -0.03 0.47 -0.75 4.52 3.44 3fqeA1 MET 605 HB2 -0.65 0.14 0.17 -0.04 2.15 1.77 3fqeA1 MET 605 HB3 -1.56 -0.00 -0.07 -0.04 2.03 0.35 3fqeA1 MET 605 HG2 -0.40 0.05 0.10 -0.04 2.63 2.34 3fqeA1 MET 605 HG3 -0.29 0.08 0.07 -0.04 2.56 2.38 3fqeA1 MET 605 HE3 -0.07 -0.01 -0.28 -0.04 2.10 1.70 3fqeA1 ASN 606 H -0.64 0.54 -0.21 -0.55 8.53 7.67 3fqeA1 ASN 606 HA -0.26 0.04 0.38 -0.75 4.76 4.16 3fqeA1 ASN 606 HB2 -0.36 0.08 0.14 -0.04 2.88 2.70 3fqeA1 ASN 606 HB3 -0.15 -0.03 -0.05 -0.04 2.79 2.51 3fqeA1 ASN 606 HD21 -1.05 -0.02 -0.06 -0.04 7.03 5.85 3fqeA1 ASN 606 HD22 -1.09 0.15 -0.06 -0.04 7.74 6.71 3fqeA1 LEU 607 H -0.28 0.51 -0.19 -0.55 8.37 7.87 3fqeA1 LEU 607 HA -0.09 0.01 0.45 -0.75 4.35 3.97 3fqeA1 LEU 607 HB2 -0.13 0.06 0.11 -0.04 1.64 1.63 3fqeA1 LEU 607 HB3 -0.15 0.10 0.14 -0.04 1.64 1.69 3fqeA1 LEU 607 HG -0.06 0.01 -0.03 -0.04 1.64 1.51 3fqeA1 LEU 607 HD13 -0.04 -0.01 0.04 -0.04 0.93 0.87 3fqeA1 LEU 607 HD23 -0.06 -0.03 -0.03 -0.04 0.89 0.73 3fqeA1 CYS 608 H -0.36 0.57 -0.14 -0.55 8.50 8.03 3fqeA1 CYS 608 HA -0.10 -0.03 0.36 -0.75 4.58 4.06 3fqeA1 CYS 608 HB2 -0.64 0.18 0.18 -0.04 2.97 2.65 3fqeA1 CYS 608 HB3 -0.19 0.01 -0.02 -0.04 2.97 2.73 3fqeA1 TRP 609 H -0.40 0.33 -0.48 -0.55 7.97 6.87 3fqeA1 TRP 609 HA -1.23 0.05 0.59 -0.75 4.62 3.27 3fqeA1 TRP 609 HB2 -0.38 0.08 0.11 -0.04 3.23 2.99 3fqeA1 TRP 609 HB3 -0.73 -0.07 0.14 -0.04 3.23 2.54 3fqeA1 TRP 609 HD1 -1.70 0.05 -0.14 -0.04 7.22 5.39 3fqeA1 TRP 609 HE1 -0.45 -0.11 -0.11 -0.04 10.20 9.48 3fqeA1 TRP 609 HE3 -0.27 0.01 -0.09 -0.04 7.59 7.20 3fqeA1 TRP 609 HZ2 -0.18 -0.02 -0.25 -0.04 7.44 6.95 3fqeA1 TRP 609 HZ3 -0.12 0.16 -0.10 -0.04 7.13 7.03 3fqeA1 TRP 609 HH2 -0.04 0.02 -0.09 -0.04 7.19 7.04 3fqeA1 THR 610 H 0.09 0.39 -0.59 -0.55 8.28 7.61 3fqeA1 THR 610 HA 0.19 -0.02 0.58 -0.75 4.39 4.38 3fqeA1 THR 610 HB 0.12 -0.04 0.05 -0.04 4.32 4.41 3fqeA1 THR 610 HG23 0.10 -0.04 -0.20 -0.04 1.22 1.04 3fqeA1 TYR 611 H 0.37 0.15 0.18 -0.55 8.29 8.44 3fqeA1 TYR 611 HA 0.34 0.07 0.29 -0.75 4.56 4.51 3fqeA1 TYR 611 HB2 0.17 0.14 0.16 -0.04 3.06 3.49 3fqeA1 TYR 611 HB3 0.09 -0.09 0.13 -0.04 2.98 3.07 3fqeA1 TYR 611 HD2 0.06 0.03 -0.13 -0.04 7.15 7.07 3fqeA1 TYR 611 HE2 -0.03 -0.02 -0.06 -0.04 6.85 6.69 3fqeA1 ASP 612 H 0.24 0.09 -0.15 -0.55 8.40 8.03 3fqeA1 ASP 612 HA 0.06 0.05 0.55 -0.75 4.63 4.53 3fqeA1 ASP 612 HB2 0.17 0.07 0.06 -0.04 2.71 2.97 3fqeA1 ASP 612 HB3 0.10 0.01 0.10 -0.04 2.70 2.87 3fqeA1 VAL 613 H -0.05 0.15 0.18 -0.55 8.24 7.98 3fqeA1 VAL 613 HA 0.01 0.17 0.28 -0.75 4.13 3.83 3fqeA1 VAL 613 HB -0.05 0.03 -0.07 -0.04 2.12 1.99 3fqeA1 VAL 613 HG13 -0.04 0.00 -0.02 -0.04 0.97 0.87 3fqeA1 VAL 613 HG23 -0.12 0.01 0.10 -0.04 0.95 0.90 3fqeA1 GLU 614 H -0.01 0.02 -0.19 -0.55 8.60 7.88 3fqeA1 GLU 614 HA -0.00 0.05 0.36 -0.75 4.29 3.95 3fqeA1 GLU 614 HB2 0.01 -0.04 0.01 -0.04 2.09 2.03 3fqeA1 GLU 614 HB3 0.00 0.05 -0.01 -0.04 1.99 1.99 3fqeA1 GLU 614 HG2 -0.02 -0.09 0.04 -0.04 2.34 2.24 3fqeA1 GLU 614 HG3 -0.01 0.04 0.01 -0.04 2.34 2.34 3fqeA1 ASN 615 H 0.03 0.11 -0.32 -0.55 8.53 7.81 3fqeA1 ASN 615 HA 0.02 0.15 0.62 -0.75 4.76 4.79 3fqeA1 ASN 615 HB2 0.05 0.01 0.00 -0.04 2.88 2.90 3fqeA1 ASN 615 HB3 0.03 0.00 0.09 -0.04 2.79 2.87 3fqeA1 ASN 615 HD21 0.03 -0.01 -0.03 -0.04 7.03 6.98 3fqeA1 ASN 615 HD22 0.05 -0.00 -0.01 -0.04 7.74 7.73 3fqeA1 ARG 616 H 0.04 0.18 -0.27 -0.55 8.46 7.86 3fqeA1 ARG 616 HA 0.04 0.12 0.60 -0.75 4.34 4.34 3fqeA1 ARG 616 HB2 0.10 0.06 0.02 -0.04 1.90 2.04 3fqeA1 ARG 616 HB3 0.04 -0.09 0.08 -0.04 1.80 1.79 3fqeA1 ARG 616 HG2 0.01 0.06 0.06 -0.04 1.67 1.77 3fqeA1 ARG 616 HG3 0.09 0.07 0.13 -0.04 1.67 1.92 3fqeA1 ARG 616 HD2 0.12 -0.10 0.12 -0.04 3.22 3.33 3fqeA1 ARG 616 HD3 0.24 0.11 0.15 -0.04 3.22 3.67 3fqeA1 PRO 617 HA -0.03 0.04 0.60 -0.51 4.44 4.55 3fqeA1 PRO 617 HB2 -0.06 0.01 0.00 -0.04 2.28 2.18 3fqeA1 PRO 617 HB3 -0.03 0.01 0.09 -0.04 2.02 2.04 3fqeA1 PRO 617 HG2 -0.08 -0.02 -0.04 -0.04 2.03 1.85 3fqeA1 PRO 617 HG3 -0.06 0.00 -0.04 -0.04 2.03 1.89 3fqeA1 PRO 617 HD2 -0.02 0.24 0.21 -0.04 3.68 4.07 3fqeA1 PRO 617 HD3 -0.02 0.17 0.20 -0.04 3.65 3.96 3fqeA1 GLY 618 H -0.03 0.07 0.17 -0.55 8.43 8.09 3fqeA1 GLY 618 HA2 -0.14 0.19 0.70 -0.51 4.01 4.24 3fqeA1 GLY 618 HA3 -0.03 0.01 0.37 -0.51 4.01 3.85 3fqeA1 PHE 619 H 0.06 0.20 0.11 -0.55 8.34 8.15 3fqeA1 PHE 619 HA -0.07 0.11 0.39 -0.75 4.62 4.29 3fqeA1 PHE 619 HB2 -0.03 0.04 0.05 -0.04 3.15 3.17 3fqeA1 PHE 619 HB3 -0.09 0.06 -0.03 -0.04 3.06 2.96 3fqeA1 PHE 619 HD2 -0.18 -0.02 0.00 -0.04 7.28 7.03 3fqeA1 PHE 619 HE2 -0.31 0.02 -0.03 -0.04 7.38 7.02 3fqeA1 PHE 619 HZ 0.05 0.10 -0.47 -0.04 7.32 6.95 3fqeA1 ALA 620 H 0.10 0.11 -0.09 -0.55 8.40 7.97 3fqeA1 ALA 620 HA 0.07 0.10 0.50 -0.75 4.34 4.26 3fqeA1 ALA 620 HB3 0.05 0.03 0.07 -0.04 1.41 1.52 3fqeA1 ALA 621 H 0.02 0.10 -0.19 -0.55 8.40 7.78 3fqeA1 ALA 621 HA 0.02 0.06 0.43 -0.75 4.34 4.10 3fqeA1 ALA 621 HB3 -0.01 0.05 0.09 -0.04 1.41 1.50 3fqeA1 VAL 622 H -0.01 0.35 -0.17 -0.55 8.24 7.86 3fqeA1 VAL 622 HA 0.02 0.05 0.36 -0.75 4.13 3.81 3fqeA1 VAL 622 HB 0.01 -0.04 0.10 -0.04 2.12 2.15 3fqeA1 VAL 622 HG13 0.12 -0.00 -0.12 -0.04 0.97 0.93 3fqeA1 VAL 622 HG23 -0.12 0.07 -0.12 -0.04 0.95 0.74 3fqeA1 GLU 623 H 0.08 0.92 0.02 -0.55 8.60 9.07 3fqeA1 GLU 623 HA 0.13 0.00 0.45 -0.75 4.29 4.12 3fqeA1 GLU 623 HB2 0.03 0.05 0.00 -0.04 2.09 2.12 3fqeA1 GLU 623 HB3 0.06 0.06 0.11 -0.04 1.99 2.17 3fqeA1 GLU 623 HG2 -0.04 -0.01 -0.04 -0.04 2.34 2.21 3fqeA1 GLU 623 HG3 -0.04 -0.01 -0.10 -0.04 2.34 2.15 3fqeA1 LEU 624 H 0.06 0.60 -0.14 -0.55 8.37 8.34 3fqeA1 LEU 624 HA 0.05 0.00 0.43 -0.75 4.35 4.08 3fqeA1 LEU 624 HB2 0.05 0.06 0.14 -0.04 1.64 1.85 3fqeA1 LEU 624 HB3 0.03 0.09 0.17 -0.04 1.64 1.89 3fqeA1 LEU 624 HG 0.03 -0.03 -0.12 -0.04 1.64 1.48 3fqeA1 LEU 624 HD13 0.05 -0.01 0.03 -0.04 0.93 0.96 3fqeA1 LEU 624 HD23 0.03 -0.00 -0.02 -0.04 0.89 0.86 3fqeA1 ARG 625 H 0.03 0.57 -0.15 -0.55 8.46 8.35 3fqeA1 ARG 625 HA 0.02 -0.01 0.39 -0.75 4.34 3.98 3fqeA1 ARG 625 HB2 0.01 0.11 0.14 -0.04 1.90 2.12 3fqeA1 ARG 625 HB3 0.02 0.12 0.12 -0.04 1.80 2.02 3fqeA1 ARG 625 HG2 -0.03 -0.01 -0.06 -0.04 1.67 1.53 3fqeA1 ARG 625 HG3 -0.00 -0.08 0.08 -0.04 1.67 1.62 3fqeA1 ARG 625 HD2 -0.01 -0.02 0.01 -0.04 3.22 3.15 3fqeA1 ARG 625 HD3 -0.02 0.04 -0.01 -0.04 3.22 3.18 3fqeA1 LEU 626 H 0.06 0.49 -0.19 -0.55 8.37 8.18 3fqeA1 LEU 626 HA 0.07 0.00 0.51 -0.75 4.35 4.18 3fqeA1 LEU 626 HB2 0.20 0.12 0.19 -0.04 1.64 2.11 3fqeA1 LEU 626 HB3 0.14 -0.03 -0.02 -0.04 1.64 1.69 3fqeA1 LEU 626 HG 0.15 -0.00 -0.02 -0.04 1.64 1.73 3fqeA1 LEU 626 HD13 0.37 0.00 -0.15 -0.04 0.93 1.11 3fqeA1 LEU 626 HD23 0.17 -0.01 -0.01 -0.04 0.89 1.00 3fqeA1 ARG 627 H -0.10 0.71 -0.04 -0.55 8.46 8.48 3fqeA1 ARG 627 HA -0.98 0.01 0.46 -0.75 4.34 3.07 3fqeA1 ARG 627 HB2 0.03 0.06 0.13 -0.04 1.90 2.09 3fqeA1 ARG 627 HB3 -0.10 0.11 0.20 -0.04 1.80 1.97 3fqeA1 ARG 627 HG2 -0.75 -0.05 -0.16 -0.04 1.67 0.67 3fqeA1 ARG 627 HG3 -0.08 -0.02 0.02 -0.04 1.67 1.54 3fqeA1 ARG 627 HD2 0.08 0.00 -0.03 -0.04 3.22 3.23 3fqeA1 ARG 627 HD3 0.24 -0.02 -0.03 -0.04 3.22 3.37 3fqeA1 ASN 628 H -0.11 0.63 -0.06 -0.55 8.53 8.44 3fqeA1 ASN 628 HA -0.09 0.03 0.46 -0.75 4.76 4.40 3fqeA1 ASN 628 HB2 0.02 0.10 0.13 -0.04 2.88 3.09 3fqeA1 ASN 628 HB3 0.05 -0.05 0.01 -0.04 2.79 2.75 3fqeA1 ASN 628 HD21 0.04 -0.04 -0.02 -0.04 7.03 6.98 3fqeA1 ASN 628 HD22 0.03 -0.01 -0.03 -0.04 7.74 7.69 3fqeA1 TYR 629 H 0.07 0.50 -0.17 -0.55 8.29 8.14 3fqeA1 TYR 629 HA -0.01 0.01 0.46 -0.75 4.56 4.27 3fqeA1 TYR 629 HB2 -0.02 0.08 0.12 -0.04 3.06 3.21 3fqeA1 TYR 629 HB3 -0.01 0.08 0.10 -0.04 2.98 3.12 3fqeA1 TYR 629 HD2 0.02 0.05 -0.03 -0.04 7.15 7.15 3fqeA1 TYR 629 HE2 0.02 0.02 -0.01 -0.04 6.85 6.84 3fqeA1 TYR 630 H -0.02 0.60 -0.20 -0.55 8.29 8.13 3fqeA1 TYR 630 HA -0.16 -0.03 0.52 -0.75 4.56 4.13 3fqeA1 TYR 630 HB2 -0.17 0.05 0.08 -0.04 3.06 2.98 3fqeA1 TYR 630 HB3 -0.43 0.18 0.14 -0.04 2.98 2.83 3fqeA1 TYR 630 HD2 -0.05 -0.00 -0.00 -0.04 7.15 7.05 3fqeA1 TYR 630 HE2 0.09 0.03 0.00 -0.04 6.85 6.93 3fqeA1 TYR 631 H -0.19 0.40 -0.30 -0.55 8.29 7.64 3fqeA1 TYR 631 HA -0.23 0.04 0.56 -0.75 4.56 4.17 3fqeA1 TYR 631 HB2 -0.04 0.11 0.16 -0.04 3.06 3.26 3fqeA1 TYR 631 HB3 -0.05 -0.05 0.06 -0.04 2.98 2.90 3fqeA1 TYR 631 HD2 -0.07 -0.04 -0.07 -0.04 7.15 6.92 3fqeA1 TYR 631 HE2 0.09 -0.03 -0.04 -0.04 6.85 6.82 3fqeA1 ASP 632 H -0.06 0.45 -0.05 -0.55 8.40 8.19 3fqeA1 ASP 632 HA -0.02 0.05 0.56 -0.75 4.63 4.46 3fqeA1 ASP 632 HB2 -0.26 0.16 0.17 -0.04 2.71 2.75 3fqeA1 ASP 632 HB3 -0.09 -0.04 0.02 -0.04 2.70 2.55 3fqeA1 VAL 633 H -0.30 0.42 -0.20 -0.55 8.24 7.62 3fqeA1 VAL 633 HA -0.16 0.04 0.48 -0.75 4.13 3.73 3fqeA1 VAL 633 HB -0.21 0.11 0.17 -0.04 2.12 2.15 3fqeA1 VAL 633 HG13 -0.04 -0.02 -0.03 -0.04 0.97 0.84 3fqeA1 VAL 633 HG23 -0.53 0.03 0.04 -0.04 0.95 0.44 3fqeA1 VAL 634 H -0.26 0.47 -0.14 -0.55 8.24 7.76 3fqeA1 VAL 634 HA -0.23 0.02 0.56 -0.75 4.13 3.72 3fqeA1 VAL 634 HB -0.20 0.09 0.17 -0.04 2.12 2.14 3fqeA1 VAL 634 HG13 -0.08 -0.01 -0.07 -0.04 0.97 0.77 3fqeA1 VAL 634 HG23 -0.67 0.04 0.06 -0.04 0.95 0.34 3fqeA1 ASN 635 H -0.05 0.45 -0.20 -0.55 8.53 8.18 3fqeA1 ASN 635 HA 0.11 0.02 0.51 -0.75 4.76 4.65 3fqeA1 ASN 635 HB2 0.04 0.07 0.16 -0.04 2.88 3.10 3fqeA1 ASN 635 HB3 0.04 0.10 0.18 -0.04 2.79 3.07 3fqeA1 ASN 635 HD21 0.14 -0.03 -0.03 -0.04 7.03 7.06 3fqeA1 ASN 635 HD22 0.06 0.01 -0.01 -0.04 7.74 7.76 3fqeA1 GLU 636 H -0.02 0.52 -0.14 -0.55 8.60 8.41 3fqeA1 GLU 636 HA 0.07 0.02 0.43 -0.75 4.29 4.06 3fqeA1 GLU 636 HB2 -0.04 0.17 0.22 -0.04 2.09 2.40 3fqeA1 GLU 636 HB3 -0.04 0.05 0.13 -0.04 1.99 2.10 3fqeA1 GLU 636 HG2 0.00 0.02 -0.04 -0.04 2.34 2.28 3fqeA1 GLU 636 HG3 -0.00 -0.01 0.06 -0.04 2.34 2.34 3fqeA1 GLY 637 H -0.09 0.42 -0.19 -0.55 8.43 8.02 3fqeA1 GLY 637 HA2 -0.05 -0.01 0.33 -0.51 4.01 3.76 3fqeA1 GLY 637 HA3 -0.16 0.00 0.29 -0.51 4.01 3.63 3fqeA1 HIS 638 H -0.19 0.33 -0.24 -0.55 8.41 7.77 3fqeA1 HIS 638 HA -0.05 -0.00 0.48 -0.75 4.63 4.30 3fqeA1 HIS 638 HB2 -0.13 0.11 0.12 -0.04 3.26 3.32 3fqeA1 HIS 638 HB3 -0.14 -0.07 0.03 -0.04 3.20 2.98 3fqeA1 HIS 638 HD2 -0.08 -0.03 -0.06 -0.04 6.97 6.76 3fqeA1 HIS 638 HE1 -0.04 -0.04 -0.00 -0.04 7.75 7.62 3fqeA1 HIS 639 H 0.11 0.46 -0.28 -0.55 8.41 8.15 3fqeA1 HIS 639 HA 0.03 0.02 0.37 -0.75 4.63 4.30 3fqeA1 HIS 639 HB2 0.01 0.13 0.18 -0.04 3.26 3.54 3fqeA1 HIS 639 HB3 0.01 -0.09 0.09 -0.04 3.20 3.17 3fqeA1 HIS 639 HD2 0.01 0.07 -0.12 -0.04 6.97 6.89 3fqeA1 HIS 639 HE1 0.00 -0.04 -0.01 -0.04 7.75 7.66