============================================================================= 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. HIS 21 0.900 16.104 1.007 27.403 -99.200 -91.000 TYR 64 0.840 7.401 25.723 49.262 -99.200 -91.000 PHE 73 1.000 13.763 14.908 43.734 -99.200 -91.000 PHE 75 1.000 16.125 11.070 38.649 -99.200 -91.000 PHE 88 1.000 14.123 13.092 34.523 -99.200 -91.000 PHE 97 1.000 15.952 27.606 50.282 -99.200 -91.000 HIS 105 0.900 24.785 11.489 23.710 -99.200 -91.000 PHE 109 1.000 14.670 17.202 32.215 -99.200 -91.000 PHE 119 1.000 17.243 31.735 47.208 -99.200 -91.000 PHE 124 1.000 19.044 19.936 33.434 -99.200 -91.000 PHE 148 1.000 19.935 26.472 26.132 -99.200 -91.000 TYR 165 0.840 20.345 36.226 38.939 -99.200 -91.000 HIS 167 0.900 23.971 32.733 36.833 -99.200 -91.000 PHE 168 1.000 19.078 29.724 30.524 -99.200 -91.000 PHE 191 1.000 12.804 46.562 35.500 -99.200 -91.000 PHE 197 1.000 20.957 33.614 28.404 -99.200 -91.000 PHE 208 1.000 12.933 38.146 24.425 -99.200 -91.000 TYR 209 0.840 5.411 36.248 21.827 -99.200 -91.000 TYR 210 0.840 8.786 43.790 24.268 -99.200 -91.000 TRP 213 1.040 6.251 46.432 35.794 -99.200 -91.000 TRP6 213 1.020 7.263 48.574 35.643 -99.200 -91.000 TYR 215 0.840 16.841 40.981 34.912 -99.200 -91.000 PHE 216 1.000 16.745 36.681 26.970 -99.200 -91.000 PHE 230 1.000 12.542 42.229 21.084 -99.200 -91.000 TRP 239 1.040 1.531 46.625 31.231 -99.200 -91.000 TRP6 239 1.020 1.820 46.941 33.585 -99.200 -91.000 PHE 246 1.000 18.765 41.097 23.090 -99.200 -91.000 TYR 259 0.840 13.216 50.240 20.207 -99.200 -91.000 PHE 262 1.000 4.586 51.767 26.378 -99.200 -91.000 PHE 271 1.000 18.738 46.009 15.017 -99.200 -91.000 TYR 280 0.840 11.579 52.308 14.917 -99.200 -91.000 PHE 300 1.000 18.398 47.720 1.275 -99.200 -91.000 PHE 310 1.000 7.590 50.146 -3.358 -99.200 -91.000 TYR 311 0.840 11.344 47.249 -4.240 -99.200 -91.000 HIS 329 0.900 8.771 62.429 15.330 -99.200 -91.000 TYR 339 0.840 21.744 52.766 5.294 -99.200 -91.000 PHE 358 1.000 16.571 51.712 5.688 -99.200 -91.000 TYR 365 0.840 2.375 50.968 6.823 -99.200 -91.000 TYR 401 0.840 -6.592 62.438 -8.062 -99.200 -91.000 TYR 403 0.840 -2.157 61.932 -12.167 -99.200 -91.000 TRP 409 1.040 2.514 61.045 -5.259 -99.200 -91.000 TRP6 409 1.020 1.587 61.414 -3.099 -99.200 -91.000 TYR 426 0.840 11.607 68.266 10.331 -99.200 -91.000 TYR 427 0.840 3.288 63.972 8.878 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qv3A1 THR 355 HA 0.02 -0.22 0.21 -0.75 4.39 3.64 2qv3A1 THR 355 HB 0.05 -0.02 0.14 -0.04 4.32 4.45 2qv3A1 THR 355 HG23 0.13 -0.00 0.01 -0.04 1.22 1.31 2qv3A1 VAL 356 H 0.06 0.06 0.07 -0.55 8.24 7.88 2qv3A1 VAL 356 HA 0.09 0.19 0.28 -0.75 4.13 3.94 2qv3A1 VAL 356 HB 0.01 -0.00 0.07 -0.04 2.12 2.17 2qv3A1 VAL 356 HG13 0.01 -0.03 -0.33 -0.04 0.97 0.58 2qv3A1 VAL 356 HG23 0.02 -0.01 0.01 -0.04 0.95 0.93 2qv3A1 VAL 357 H 0.04 0.37 0.38 -0.55 8.24 8.47 2qv3A1 VAL 357 HA 0.02 0.20 0.93 -0.75 4.13 4.52 2qv3A1 VAL 357 HB 0.02 -0.10 0.22 -0.04 2.12 2.22 2qv3A1 VAL 357 HG13 0.02 -0.01 -0.18 -0.04 0.97 0.75 2qv3A1 VAL 357 HG23 0.02 0.02 0.09 -0.04 0.95 1.03 2qv3A1 ASN 358 H 0.01 0.23 0.07 -0.55 8.53 8.29 2qv3A1 ASN 358 HA 0.01 0.33 0.99 -0.75 4.76 5.33 2qv3A1 ASN 358 HB2 -0.01 -0.01 -0.01 -0.04 2.88 2.81 2qv3A1 ASN 358 HB3 0.00 0.01 0.05 -0.04 2.79 2.80 2qv3A1 ASN 358 HD21 -0.00 -0.08 -0.12 -0.04 7.03 6.79 2qv3A1 ASN 358 HD22 -0.01 0.06 -0.07 -0.04 7.74 7.68 2qv3A1 ILE 359 H 0.01 0.68 0.29 -0.55 8.25 8.68 2qv3A1 ILE 359 HA 0.02 0.10 0.75 -0.75 4.18 4.30 2qv3A1 ILE 359 HB 0.03 0.01 -0.02 -0.04 1.89 1.87 2qv3A1 ILE 359 HG12 0.02 0.02 -0.01 -0.04 1.49 1.48 2qv3A1 ILE 359 HG13 0.02 0.08 -0.56 -0.04 1.21 0.71 2qv3A1 ILE 359 HG23 0.03 -0.02 -0.23 -0.04 0.93 0.67 2qv3A1 ILE 359 HD13 0.03 0.00 -0.14 -0.04 0.88 0.73 2qv3A1 ASP 360 H 0.02 0.20 0.13 -0.55 8.40 8.21 2qv3A1 ASP 360 HA 0.01 -0.04 0.46 -0.75 4.63 4.30 2qv3A1 ASP 360 HB2 0.02 0.09 -0.02 -0.04 2.71 2.76 2qv3A1 ASP 360 HB3 0.01 -0.07 0.05 -0.04 2.70 2.65 2qv3A1 ARG 361 H 0.03 0.20 -0.05 -0.55 8.46 8.08 2qv3A1 ARG 361 HA 0.05 0.31 0.43 -0.75 4.34 4.38 2qv3A1 ARG 361 HB2 0.05 0.23 -0.21 -0.04 1.90 1.92 2qv3A1 ARG 361 HB3 0.03 -0.08 -0.35 -0.04 1.80 1.36 2qv3A1 ARG 361 HG2 0.03 -0.09 -0.11 -0.04 1.67 1.46 2qv3A1 ARG 361 HG3 0.04 0.04 -0.28 -0.04 1.67 1.43 2qv3A1 ARG 361 HD2 0.02 -0.08 -0.11 -0.04 3.22 3.01 2qv3A1 ARG 361 HD3 0.03 0.00 -0.09 -0.04 3.22 3.12 2qv3A1 ILE 362 H 0.07 0.73 0.16 -0.55 8.25 8.67 2qv3A1 ILE 362 HA 0.04 0.12 0.84 -0.75 4.18 4.43 2qv3A1 ILE 362 HB 0.09 -0.01 0.17 -0.04 1.89 2.10 2qv3A1 ILE 362 HG12 0.04 0.03 -0.11 -0.04 1.49 1.42 2qv3A1 ILE 362 HG13 0.06 -0.09 -0.37 -0.04 1.21 0.77 2qv3A1 ILE 362 HG23 0.04 0.01 -0.14 -0.04 0.93 0.81 2qv3A1 ILE 362 HD13 0.08 -0.00 -0.09 -0.04 0.88 0.83 2qv3A1 ASN 363 H 0.04 0.19 0.10 -0.55 8.53 8.31 2qv3A1 ASN 363 HA 0.06 0.11 1.01 -0.75 4.76 5.18 2qv3A1 ASN 363 HB2 0.03 -0.04 -0.03 -0.04 2.88 2.79 2qv3A1 ASN 363 HB3 0.03 0.13 0.00 -0.04 2.79 2.92 2qv3A1 ASN 363 HD21 0.03 -0.01 -0.14 -0.04 7.03 6.87 2qv3A1 ASN 363 HD22 0.03 0.00 -0.08 -0.04 7.74 7.65 2qv3A1 THR 364 H 0.04 0.55 0.22 -0.55 8.28 8.54 2qv3A1 THR 364 HA 0.01 0.18 0.78 -0.75 4.39 4.61 2qv3A1 THR 364 HB -0.01 -0.14 0.12 -0.04 4.32 4.24 2qv3A1 THR 364 HG23 -0.02 0.04 -0.03 -0.04 1.22 1.17 2qv3A1 LYS 365 H -0.00 0.29 -0.00 -0.55 8.42 8.15 2qv3A1 LYS 365 HA 0.00 0.08 0.27 -0.75 4.32 3.92 2qv3A1 LYS 365 HB2 0.01 0.05 -0.19 -0.04 1.87 1.70 2qv3A1 LYS 365 HB3 0.00 0.07 -0.01 -0.04 1.79 1.81 2qv3A1 LYS 365 HG2 0.00 -0.00 0.06 -0.04 1.46 1.48 2qv3A1 LYS 365 HG3 0.01 -0.05 0.13 -0.04 1.46 1.50 2qv3A1 LYS 365 HD2 0.01 0.03 -0.05 -0.04 1.69 1.63 2qv3A1 LYS 365 HD3 0.01 -0.00 -0.01 -0.04 1.68 1.64 2qv3A1 LYS 365 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.93 2qv3A1 LYS 365 HE3 0.02 -0.01 0.00 -0.04 2.99 2.96 2qv3A1 ALA 366 H 0.00 0.17 0.03 -0.55 8.40 8.05 2qv3A1 ALA 366 HA -0.01 -0.05 0.31 -0.75 4.34 3.84 2qv3A1 ALA 366 HB3 -0.00 0.02 0.12 -0.04 1.41 1.51 2qv3A1 ALA 377 HA -0.04 0.16 0.33 -0.75 4.34 4.04 2qv3A1 ALA 377 HB3 -0.02 -0.03 0.08 -0.04 1.41 1.40 2qv3A1 SER 378 H -0.02 0.17 0.15 -0.55 8.46 8.21 2qv3A1 SER 378 HA -0.03 0.33 1.06 -0.75 4.49 5.10 2qv3A1 SER 378 HB2 -0.01 -0.01 -0.09 -0.04 3.95 3.80 2qv3A1 SER 378 HB3 -0.01 -0.03 -0.12 -0.04 3.93 3.73 2qv3A1 LEU 379 H -0.02 0.77 0.39 -0.55 8.37 8.97 2qv3A1 LEU 379 HA 0.00 0.11 0.83 -0.75 4.35 4.54 2qv3A1 LEU 379 HB2 0.00 0.04 0.05 -0.04 1.64 1.69 2qv3A1 LEU 379 HB3 -0.00 -0.04 0.32 -0.04 1.64 1.88 2qv3A1 LEU 379 HG 0.02 -0.03 -0.01 -0.04 1.64 1.59 2qv3A1 LEU 379 HD13 0.02 -0.01 -0.17 -0.04 0.93 0.73 2qv3A1 LEU 379 HD23 0.01 0.01 0.04 -0.04 0.89 0.91 2qv3A1 THR 380 H 0.00 0.27 0.10 -0.55 8.28 8.11 2qv3A1 THR 380 HA 0.01 0.12 0.93 -0.75 4.39 4.69 2qv3A1 THR 380 HB 0.01 0.01 0.08 -0.04 4.32 4.37 2qv3A1 THR 380 HG23 0.01 -0.00 -0.16 -0.04 1.22 1.02 2qv3A1 THR 381 H 0.02 0.54 0.32 -0.55 8.28 8.61 2qv3A1 THR 381 HA 0.01 0.26 1.03 -0.75 4.39 4.94 2qv3A1 THR 381 HB 0.01 -0.03 0.03 -0.04 4.32 4.29 2qv3A1 THR 381 HG23 0.02 0.02 -0.09 -0.04 1.22 1.12 2qv3A1 ASN 382 H 0.01 0.38 0.11 -0.55 8.53 8.48 2qv3A1 ASN 382 HA 0.00 -0.15 0.55 -0.75 4.76 4.40 2qv3A1 ASN 382 HB2 0.00 0.04 0.04 -0.04 2.88 2.93 2qv3A1 ASN 382 HB3 0.00 0.06 0.09 -0.04 2.79 2.90 2qv3A1 ASN 382 HD21 -0.00 0.03 -0.07 -0.04 7.03 6.95 2qv3A1 ASN 382 HD22 0.00 0.03 -0.02 -0.04 7.74 7.70 2qv3A1 ALA 383 H -0.01 0.14 0.10 -0.55 8.40 8.07 2qv3A1 ALA 383 HA -0.00 0.19 0.59 -0.75 4.34 4.36 2qv3A1 ALA 383 HB3 0.01 0.10 -0.21 -0.04 1.41 1.27 2qv3A1 ALA 384 H -0.02 0.25 0.05 -0.55 8.40 8.14 2qv3A1 ALA 384 HA -0.13 0.05 0.34 -0.75 4.34 3.85 2qv3A1 ALA 384 HB3 -0.10 0.03 0.08 -0.04 1.41 1.38 2qv3A1 HIS 385 H 0.03 0.21 -0.44 -0.55 8.41 7.66 2qv3A1 HIS 385 HA -0.02 0.07 0.41 -0.75 4.63 4.33 2qv3A1 HIS 385 HB2 -0.02 -0.09 -0.04 -0.04 3.26 3.07 2qv3A1 HIS 385 HB3 -0.03 0.07 -0.14 -0.04 3.20 3.06 2qv3A1 HIS 385 HD2 -0.02 -0.10 -0.18 -0.04 6.97 6.63 2qv3A1 HIS 385 HE1 -0.03 -0.00 0.02 -0.04 7.75 7.70 2qv3A1 LEU 386 H 0.04 0.84 0.21 -0.55 8.37 8.91 2qv3A1 LEU 386 HA 0.04 0.19 0.86 -0.75 4.35 4.68 2qv3A1 LEU 386 HB2 0.03 -0.05 0.12 -0.04 1.64 1.70 2qv3A1 LEU 386 HB3 0.03 -0.06 0.24 -0.04 1.64 1.81 2qv3A1 LEU 386 HG 0.03 -0.04 0.00 -0.04 1.64 1.59 2qv3A1 LEU 386 HD13 0.07 -0.01 -0.12 -0.04 0.93 0.83 2qv3A1 LEU 386 HD23 0.03 0.01 -0.12 -0.04 0.89 0.77 2qv3A1 ASN 387 H 0.02 0.79 0.19 -0.55 8.53 8.99 2qv3A1 ASN 387 HA -0.03 0.16 1.06 -0.75 4.76 5.20 2qv3A1 ASN 387 HB2 -0.01 -0.06 0.14 -0.04 2.88 2.91 2qv3A1 ASN 387 HB3 -0.03 0.03 -0.05 -0.04 2.79 2.70 2qv3A1 ASN 387 HD21 -0.07 -0.02 -0.15 -0.04 7.03 6.75 2qv3A1 ASN 387 HD22 -0.03 0.08 -0.01 -0.04 7.74 7.74 2qv3A1 ILE 388 H -0.03 0.63 0.32 -0.55 8.25 8.61 2qv3A1 ILE 388 HA 0.02 0.32 1.11 -0.75 4.18 4.88 2qv3A1 ILE 388 HB 0.01 -0.09 0.21 -0.04 1.89 1.99 2qv3A1 ILE 388 HG12 0.06 0.02 -0.13 -0.04 1.49 1.40 2qv3A1 ILE 388 HG13 0.04 -0.07 -0.17 -0.04 1.21 0.97 2qv3A1 ILE 388 HG23 0.06 0.03 -0.19 -0.04 0.93 0.79 2qv3A1 ILE 388 HD13 0.17 0.00 -0.10 -0.04 0.88 0.91 2qv3A1 GLY 389 H 0.01 0.51 0.30 -0.55 8.43 8.71 2qv3A1 GLY 389 HA2 -0.01 0.12 0.50 -0.51 4.01 4.11 2qv3A1 GLY 389 HA3 0.00 -0.09 0.39 -0.51 4.01 3.80 2qv3A1 LYS 390 H 0.01 0.06 0.19 -0.55 8.42 8.12 2qv3A1 LYS 390 HA 0.01 0.34 0.01 -0.75 4.32 3.93 2qv3A1 LYS 390 HB2 0.01 -0.08 0.19 -0.04 1.87 1.94 2qv3A1 LYS 390 HB3 0.01 0.02 0.05 -0.04 1.79 1.83 2qv3A1 LYS 390 HG2 0.01 0.01 0.10 -0.04 1.46 1.54 2qv3A1 LYS 390 HG3 0.00 0.13 0.12 -0.04 1.46 1.67 2qv3A1 LYS 390 HD2 0.00 0.01 0.05 -0.04 1.69 1.71 2qv3A1 LYS 390 HD3 0.00 -0.05 0.07 -0.04 1.68 1.66 2qv3A1 LYS 390 HE2 0.01 0.01 0.03 -0.04 2.99 3.00 2qv3A1 LYS 390 HE3 0.00 0.00 0.03 -0.04 2.99 2.98 2qv3A1 GLY 391 H 0.02 0.03 -0.07 -0.55 8.43 7.86 2qv3A1 GLY 391 HA2 0.03 -0.01 0.45 -0.51 4.01 3.97 2qv3A1 GLY 391 HA3 0.03 -0.05 0.22 -0.51 4.01 3.70 2qv3A1 GLY 392 H 0.04 0.47 -0.14 -0.55 8.43 8.26 2qv3A1 GLY 392 HA2 0.06 -0.04 0.13 -0.51 4.01 3.65 2qv3A1 GLY 392 HA3 0.06 0.25 0.22 -0.51 4.01 4.04 2qv3A1 VAL 393 H 0.12 0.50 0.20 -0.55 8.24 8.51 2qv3A1 VAL 393 HA 0.15 0.23 0.97 -0.75 4.13 4.73 2qv3A1 VAL 393 HB 0.28 -0.04 0.14 -0.04 2.12 2.46 2qv3A1 VAL 393 HG13 0.35 -0.00 -0.11 -0.04 0.97 1.17 2qv3A1 VAL 393 HG23 0.32 -0.02 -0.17 -0.04 0.95 1.03 2qv3A1 ASN 394 H 0.13 0.77 0.39 -0.55 8.53 9.28 2qv3A1 ASN 394 HA 0.19 0.13 1.03 -0.75 4.76 5.35 2qv3A1 ASN 394 HB2 0.09 0.07 -0.02 -0.04 2.88 2.97 2qv3A1 ASN 394 HB3 0.07 -0.04 0.20 -0.04 2.79 2.98 2qv3A1 ASN 394 HD21 0.04 -0.06 -0.10 -0.04 7.03 6.87 2qv3A1 ASN 394 HD22 0.05 0.02 -0.04 -0.04 7.74 7.73 2qv3A1 LEU 395 H 0.16 0.53 0.22 -0.55 8.37 8.73 2qv3A1 LEU 395 HA -0.01 0.17 0.89 -0.75 4.35 4.64 2qv3A1 LEU 395 HB2 -0.23 0.02 -0.06 -0.04 1.64 1.32 2qv3A1 LEU 395 HB3 -0.19 0.04 0.13 -0.04 1.64 1.58 2qv3A1 LEU 395 HG -0.19 0.16 0.08 -0.04 1.64 1.64 2qv3A1 LEU 395 HD13 -0.64 0.04 -0.08 -0.04 0.93 0.21 2qv3A1 LEU 395 HD23 -0.13 -0.13 0.01 -0.04 0.89 0.60 2qv3A1 SER 396 H -0.04 0.28 -0.14 -0.55 8.46 8.01 2qv3A1 SER 396 HA 0.01 0.14 0.84 -0.75 4.49 4.72 2qv3A1 SER 396 HB2 0.00 0.18 -0.44 -0.04 3.95 3.65 2qv3A1 SER 396 HB3 -0.02 -0.08 -0.29 -0.04 3.93 3.51 2qv3A1 ASN 397 H -0.02 -0.14 -0.12 -0.55 8.53 7.69 2qv3A1 ASN 397 HA -0.00 0.28 -0.04 -0.75 4.76 4.24 2qv3A1 ASN 397 HB2 -0.01 0.02 0.12 -0.04 2.88 2.97 2qv3A1 ASN 397 HB3 -0.01 -0.55 0.37 -0.04 2.79 2.55 2qv3A1 ASN 397 HD21 -0.01 0.15 0.06 -0.04 7.03 7.19 2qv3A1 ASN 397 HD22 -0.01 -0.13 0.15 -0.04 7.74 7.71 2qv3A1 GLN 398 H -0.02 0.10 0.22 -0.55 8.47 8.23 2qv3A1 GLN 398 HA -0.03 0.21 0.56 -0.75 4.36 4.34 2qv3A1 GLN 398 HB2 -0.02 0.01 0.11 -0.04 2.15 2.20 2qv3A1 GLN 398 HB3 -0.02 0.03 0.06 -0.04 2.02 2.04 2qv3A1 GLN 398 HG2 -0.04 0.01 0.21 -0.04 2.40 2.53 2qv3A1 GLN 398 HG3 -0.04 0.03 0.09 -0.04 2.39 2.43 2qv3A1 GLN 398 HE21 -0.03 0.02 0.02 -0.04 6.97 6.94 2qv3A1 GLN 398 HE22 -0.03 -0.06 0.00 -0.04 7.69 7.57 2qv3A1 ALA 399 H -0.02 -0.11 0.23 -0.55 8.40 7.95 2qv3A1 ALA 399 HA -0.02 0.24 0.65 -0.75 4.34 4.46 2qv3A1 ALA 399 HB3 -0.01 -0.01 0.18 -0.04 1.41 1.54 2qv3A1 SER 400 H -0.03 -0.29 -0.08 -0.55 8.46 7.52 2qv3A1 SER 400 HA -0.04 0.42 0.65 -0.75 4.49 4.76 2qv3A1 SER 400 HB2 -0.02 -0.04 0.08 -0.04 3.95 3.93 2qv3A1 SER 400 HB3 -0.03 -0.11 0.03 -0.04 3.93 3.78 2qv3A1 GLY 401 H -0.04 -0.07 -0.35 -0.55 8.43 7.41 2qv3A1 GLY 401 HA2 -0.10 0.06 0.55 -0.51 4.01 4.00 2qv3A1 GLY 401 HA3 -0.06 0.31 -0.06 -0.51 4.01 3.68 2qv3A1 ARG 402 H -0.05 -0.10 -0.19 -0.55 8.46 7.56 2qv3A1 ARG 402 HA -0.06 0.19 0.57 -0.75 4.34 4.29 2qv3A1 ARG 402 HB2 -0.04 0.08 0.13 -0.04 1.90 2.03 2qv3A1 ARG 402 HB3 -0.04 -0.00 0.15 -0.04 1.80 1.87 2qv3A1 ARG 402 HG2 -0.05 0.14 0.11 -0.04 1.67 1.84 2qv3A1 ARG 402 HG3 -0.04 -0.08 0.15 -0.04 1.67 1.66 2qv3A1 ARG 402 HD2 -0.05 -0.04 0.19 -0.04 3.22 3.28 2qv3A1 ARG 402 HD3 -0.04 0.04 0.14 -0.04 3.22 3.31 2qv3A1 THR 403 H -0.10 0.51 0.57 -0.55 8.28 8.70 2qv3A1 THR 403 HA -0.11 0.10 0.52 -0.75 4.39 4.14 2qv3A1 THR 403 HB -0.05 0.08 -0.00 -0.04 4.32 4.31 2qv3A1 THR 403 HG23 -0.04 -0.02 -0.16 -0.04 1.22 0.95 2qv3A1 LEU 404 H -0.13 0.53 0.31 -0.55 8.37 8.52 2qv3A1 LEU 404 HA -0.08 0.30 0.90 -0.75 4.35 4.72 2qv3A1 LEU 404 HB2 -0.12 0.09 -0.02 -0.04 1.64 1.54 2qv3A1 LEU 404 HB3 -0.23 -0.02 0.19 -0.04 1.64 1.54 2qv3A1 LEU 404 HG -0.04 -0.10 -0.15 -0.04 1.64 1.30 2qv3A1 LEU 404 HD13 -0.04 0.02 -0.10 -0.04 0.93 0.77 2qv3A1 LEU 404 HD23 0.00 -0.02 -0.14 -0.04 0.89 0.69 2qv3A1 LEU 405 H -0.06 0.99 0.38 -0.55 8.37 9.12 2qv3A1 LEU 405 HA -0.11 0.21 1.22 -0.75 4.35 4.92 2qv3A1 LEU 405 HB2 -0.03 -0.02 -0.15 -0.04 1.64 1.40 2qv3A1 LEU 405 HB3 -0.03 0.01 -0.04 -0.04 1.64 1.54 2qv3A1 LEU 405 HG -0.03 -0.03 -0.49 -0.04 1.64 1.05 2qv3A1 LEU 405 HD13 -0.00 0.01 -0.21 -0.04 0.93 0.69 2qv3A1 LEU 405 HD23 -0.00 -0.02 -0.16 -0.04 0.89 0.67 2qv3A1 VAL 406 H -0.26 0.82 0.41 -0.55 8.24 8.66 2qv3A1 VAL 406 HA -0.05 0.31 1.18 -0.75 4.13 4.82 2qv3A1 VAL 406 HB -0.50 -0.01 0.21 -0.04 2.12 1.77 2qv3A1 VAL 406 HG13 0.11 -0.01 -0.07 -0.04 0.97 0.97 2qv3A1 VAL 406 HG23 -0.10 -0.00 -0.11 -0.04 0.95 0.70 2qv3A1 GLU 407 H 0.01 0.67 0.45 -0.55 8.60 9.19 2qv3A1 GLU 407 HA 0.06 0.25 1.07 -0.75 4.29 4.92 2qv3A1 GLU 407 HB2 0.01 -0.01 0.14 -0.04 2.09 2.19 2qv3A1 GLU 407 HB3 0.03 -0.06 -0.10 -0.04 1.99 1.82 2qv3A1 GLU 407 HG2 0.03 0.02 -0.12 -0.04 2.34 2.23 2qv3A1 GLU 407 HG3 0.01 0.00 -0.31 -0.04 2.34 2.00 2qv3A1 ASN 408 H 0.05 0.67 0.35 -0.55 8.53 9.05 2qv3A1 ASN 408 HA 0.02 0.20 0.68 -0.75 4.76 4.91 2qv3A1 ASN 408 HB2 0.03 0.11 -0.06 -0.04 2.88 2.92 2qv3A1 ASN 408 HB3 0.02 0.08 0.10 -0.04 2.79 2.94 2qv3A1 ASN 408 HD21 -0.02 0.32 -0.21 -0.04 7.03 7.08 2qv3A1 ASN 408 HD22 -0.00 0.39 -0.12 -0.04 7.74 7.97 2qv3A1 LEU 409 H 0.01 0.65 0.26 -0.55 8.37 8.74 2qv3A1 LEU 409 HA 0.02 -0.02 0.31 -0.75 4.35 3.90 2qv3A1 LEU 409 HB2 0.00 0.01 0.14 -0.04 1.64 1.75 2qv3A1 LEU 409 HB3 0.01 0.02 0.11 -0.04 1.64 1.74 2qv3A1 LEU 409 HG 0.01 0.16 0.08 -0.04 1.64 1.85 2qv3A1 LEU 409 HD13 0.01 0.01 -0.04 -0.04 0.93 0.87 2qv3A1 LEU 409 HD23 0.01 -0.01 -0.07 -0.04 0.89 0.79 2qv3A1 THR 410 H -0.01 -0.08 -0.58 -0.55 8.28 7.07 2qv3A1 THR 410 HA -0.01 0.19 0.46 -0.75 4.39 4.28 2qv3A1 THR 410 HB -0.01 -0.23 0.04 -0.04 4.32 4.07 2qv3A1 THR 410 HG23 -0.03 0.05 -0.26 -0.04 1.22 0.93 2qv3A1 GLY 411 H -0.03 -0.08 0.02 -0.55 8.43 7.80 2qv3A1 GLY 411 HA2 -0.09 0.32 0.96 -0.51 4.01 4.69 2qv3A1 GLY 411 HA3 -0.12 0.10 0.31 -0.51 4.01 3.80 2qv3A1 ASN 412 H -0.19 0.43 0.13 -0.55 8.53 8.35 2qv3A1 ASN 412 HA -0.03 0.04 0.74 -0.75 4.76 4.75 2qv3A1 ASN 412 HB2 0.06 -0.03 0.17 -0.04 2.88 3.04 2qv3A1 ASN 412 HB3 0.01 0.23 0.27 -0.04 2.79 3.25 2qv3A1 ASN 412 HD21 -0.07 0.03 0.11 -0.04 7.03 7.06 2qv3A1 ASN 412 HD22 0.08 -0.00 0.11 -0.04 7.74 7.89 2qv3A1 ILE 413 H -0.05 0.64 0.47 -0.55 8.25 8.75 2qv3A1 ILE 413 HA -0.02 0.38 0.90 -0.75 4.18 4.68 2qv3A1 ILE 413 HB -0.09 -0.07 0.14 -0.04 1.89 1.82 2qv3A1 ILE 413 HG12 0.04 0.06 -0.10 -0.04 1.49 1.46 2qv3A1 ILE 413 HG13 0.03 -0.12 -0.38 -0.04 1.21 0.70 2qv3A1 ILE 413 HG23 -0.02 0.01 -0.14 -0.04 0.93 0.74 2qv3A1 ILE 413 HD13 0.17 -0.01 -0.24 -0.04 0.88 0.76 2qv3A1 THR 414 H -0.08 0.60 0.38 -0.55 8.28 8.63 2qv3A1 THR 414 HA -0.27 0.25 1.08 -0.75 4.39 4.70 2qv3A1 THR 414 HB -0.08 -0.05 0.19 -0.04 4.32 4.34 2qv3A1 THR 414 HG23 -0.11 -0.00 -0.13 -0.04 1.22 0.94 2qv3A1 VAL 415 H -0.46 0.79 0.42 -0.55 8.24 8.45 2qv3A1 VAL 415 HA -0.12 0.16 1.06 -0.75 4.13 4.48 2qv3A1 VAL 415 HB -0.40 -0.04 0.26 -0.04 2.12 1.89 2qv3A1 VAL 415 HG13 0.02 -0.02 -0.01 -0.04 0.97 0.92 2qv3A1 VAL 415 HG23 -0.42 -0.01 -0.10 -0.04 0.95 0.38 2qv3A1 ASP 416 H -0.04 0.78 0.20 -0.55 8.40 8.80 2qv3A1 ASP 416 HA -0.03 0.06 0.87 -0.75 4.63 4.77 2qv3A1 ASP 416 HB2 -0.02 0.03 0.16 -0.04 2.71 2.83 2qv3A1 ASP 416 HB3 -0.02 -0.04 0.15 -0.04 2.70 2.75 2qv3A1 GLY 417 H 0.01 0.28 -0.22 -0.55 8.43 7.96 2qv3A1 GLY 417 HA2 0.02 0.10 0.60 -0.51 4.01 4.23 2qv3A1 GLY 417 HA3 0.03 0.19 0.12 -0.51 4.01 3.83 2qv3A1 PRO 418 HA 0.02 0.12 0.42 -0.51 4.44 4.49 2qv3A1 PRO 418 HB2 0.03 0.12 -0.05 -0.04 2.28 2.34 2qv3A1 PRO 418 HB3 0.02 0.02 0.09 -0.04 2.02 2.12 2qv3A1 PRO 418 HG2 0.04 0.05 -0.07 -0.04 2.03 2.01 2qv3A1 PRO 418 HG3 0.03 -0.01 0.04 -0.04 2.03 2.04 2qv3A1 PRO 418 HD2 0.03 0.30 0.08 -0.04 3.68 4.04 2qv3A1 PRO 418 HD3 0.03 0.09 0.20 -0.04 3.65 3.92 2qv3A1 LEU 419 H -0.05 0.10 0.25 -0.55 8.37 8.13 2qv3A1 LEU 419 HA -0.01 0.25 0.95 -0.75 4.35 4.79 2qv3A1 LEU 419 HB2 -0.29 -0.07 0.22 -0.04 1.64 1.46 2qv3A1 LEU 419 HB3 -0.79 0.06 0.06 -0.04 1.64 0.93 2qv3A1 LEU 419 HG -0.78 0.04 0.06 -0.04 1.64 0.92 2qv3A1 LEU 419 HD13 0.05 0.00 -0.10 -0.04 0.93 0.84 2qv3A1 LEU 419 HD23 -0.48 -0.01 -0.01 -0.04 0.89 0.34 2qv3A1 ARG 420 H 0.19 0.65 0.38 -0.55 8.46 9.13 2qv3A1 ARG 420 HA 0.13 0.25 0.52 -0.75 4.34 4.49 2qv3A1 ARG 420 HB2 0.12 -0.01 0.05 -0.04 1.90 2.02 2qv3A1 ARG 420 HB3 0.10 -0.18 -0.22 -0.04 1.80 1.46 2qv3A1 ARG 420 HG2 0.07 -0.05 -0.36 -0.04 1.67 1.29 2qv3A1 ARG 420 HG3 0.08 0.12 -0.40 -0.04 1.67 1.43 2qv3A1 ARG 420 HD2 0.06 0.05 -0.14 -0.04 3.22 3.15 2qv3A1 ARG 420 HD3 0.06 -0.01 -0.37 -0.04 3.22 2.85 2qv3A1 VAL 421 H 0.14 0.56 0.18 -0.55 8.24 8.56 2qv3A1 VAL 421 HA 0.12 0.18 0.75 -0.75 4.13 4.42 2qv3A1 VAL 421 HB 0.15 -0.15 0.14 -0.04 2.12 2.23 2qv3A1 VAL 421 HG13 0.06 0.03 -0.12 -0.04 0.97 0.91 2qv3A1 VAL 421 HG23 0.21 0.00 -0.12 -0.04 0.95 1.00 2qv3A1 ASN 422 H 0.05 0.57 0.28 -0.55 8.53 8.88 2qv3A1 ASN 422 HA 0.04 -0.03 0.36 -0.75 4.76 4.38 2qv3A1 ASN 422 HB2 0.05 0.13 0.03 -0.04 2.88 3.05 2qv3A1 ASN 422 HB3 0.03 -0.05 0.17 -0.04 2.79 2.89 2qv3A1 ASN 422 HD21 0.04 0.00 -0.02 -0.04 7.03 7.01 2qv3A1 ASN 422 HD22 0.06 0.09 -0.11 -0.04 7.74 7.73 2qv3A1 ASN 423 H 0.06 0.10 -0.28 -0.55 8.53 7.87 2qv3A1 ASN 423 HA 0.05 -0.01 0.20 -0.75 4.76 4.25 2qv3A1 ASN 423 HB2 0.03 0.17 0.02 -0.04 2.88 3.06 2qv3A1 ASN 423 HB3 0.03 -0.02 0.15 -0.04 2.79 2.90 2qv3A1 ASN 423 HD21 0.02 -0.02 -0.06 -0.04 7.03 6.92 2qv3A1 ASN 423 HD22 0.02 0.01 -0.04 -0.04 7.74 7.69 2qv3A1 GLN 424 H 0.07 0.42 -0.37 -0.55 8.47 8.04 2qv3A1 GLN 424 HA 0.04 0.15 1.03 -0.75 4.36 4.82 2qv3A1 GLN 424 HB2 0.03 0.12 -0.07 -0.04 2.15 2.19 2qv3A1 GLN 424 HB3 0.05 0.07 0.16 -0.04 2.02 2.26 2qv3A1 GLN 424 HG2 0.03 -0.31 -0.04 -0.04 2.40 2.04 2qv3A1 GLN 424 HG3 0.01 0.03 0.09 -0.04 2.39 2.49 2qv3A1 GLN 424 HE21 -0.07 0.04 0.01 -0.04 6.97 6.91 2qv3A1 GLN 424 HE22 -0.02 -0.07 0.03 -0.04 7.69 7.59 2qv3A1 VAL 425 H 0.04 0.18 0.13 -0.55 8.24 8.04 2qv3A1 VAL 425 HA 0.06 0.31 0.62 -0.75 4.13 4.36 2qv3A1 VAL 425 HB 0.03 -0.07 0.09 -0.04 2.12 2.12 2qv3A1 VAL 425 HG13 0.03 0.01 -0.03 -0.04 0.97 0.93 2qv3A1 VAL 425 HG23 0.03 0.02 0.06 -0.04 0.95 1.02 2qv3A1 GLY 426 H 0.03 0.02 -0.14 -0.55 8.43 7.80 2qv3A1 GLY 426 HA2 0.07 -0.01 0.43 -0.51 4.01 3.99 2qv3A1 GLY 426 HA3 0.03 0.02 0.21 -0.51 4.01 3.76 2qv3A1 GLY 427 H 0.09 0.11 -0.17 -0.55 8.43 7.92 2qv3A1 GLY 427 HA2 0.15 0.02 0.38 -0.51 4.01 4.05 2qv3A1 GLY 427 HA3 0.18 -0.05 0.61 -0.51 4.01 4.24 2qv3A1 TYR 428 H 0.19 0.07 -0.01 -0.55 8.29 7.99 2qv3A1 TYR 428 HA 0.08 -0.03 0.34 -0.75 4.56 4.21 2qv3A1 TYR 428 HB2 0.05 0.61 0.68 -0.04 3.06 4.36 2qv3A1 TYR 428 HB3 0.06 -0.04 0.03 -0.04 2.98 2.99 2qv3A1 TYR 428 HD2 0.05 0.03 -0.17 -0.04 7.15 7.02 2qv3A1 TYR 428 HE2 0.03 0.08 0.06 -0.04 6.85 6.97 2qv3A1 ALA 429 H 0.11 0.56 0.24 -0.55 8.40 8.75 2qv3A1 ALA 429 HA 0.08 0.05 0.67 -0.75 4.34 4.39 2qv3A1 ALA 429 HB3 0.08 0.05 0.01 -0.04 1.41 1.51 2qv3A1 LEU 430 H -0.03 0.06 0.10 -0.55 8.37 7.96 2qv3A1 LEU 430 HA -0.07 0.12 0.68 -0.75 4.35 4.32 2qv3A1 LEU 430 HB2 -0.13 -0.01 -0.04 -0.04 1.64 1.42 2qv3A1 LEU 430 HB3 -0.14 -0.11 0.09 -0.04 1.64 1.44 2qv3A1 LEU 430 HG -0.01 0.02 -0.03 -0.04 1.64 1.58 2qv3A1 LEU 430 HD13 -0.04 0.00 -0.04 -0.04 0.93 0.81 2qv3A1 LEU 430 HD23 -0.01 0.01 -0.00 -0.04 0.89 0.85 2qv3A1 ALA 431 H -0.40 0.10 0.12 -0.55 8.40 7.68 2qv3A1 ALA 431 HA -2.06 0.15 0.51 -0.75 4.34 2.19 2qv3A1 ALA 431 HB3 -0.39 0.00 0.10 -0.04 1.41 1.09 2qv3A1 GLY 432 H -0.25 0.03 -0.09 -0.55 8.43 7.58 2qv3A1 GLY 432 HA2 -0.17 0.13 0.50 -0.51 4.01 3.96 2qv3A1 GLY 432 HA3 -0.14 -0.02 0.31 -0.51 4.01 3.65 2qv3A1 SER 433 H -0.26 0.47 -0.84 -0.55 8.46 7.29 2qv3A1 SER 433 HA -0.09 0.04 0.39 -0.75 4.49 4.08 2qv3A1 SER 433 HB2 -0.06 -0.11 0.06 -0.04 3.95 3.79 2qv3A1 SER 433 HB3 -0.06 0.03 0.13 -0.04 3.93 3.99 2qv3A1 SER 434 H -0.05 0.09 0.12 -0.55 8.46 8.07 2qv3A1 SER 434 HA 0.04 0.40 1.10 -0.75 4.49 5.28 2qv3A1 SER 434 HB2 0.06 0.13 0.10 -0.04 3.95 4.21 2qv3A1 SER 434 HB3 0.01 -0.03 0.05 -0.04 3.93 3.91 2qv3A1 ALA 435 H 0.03 0.50 0.22 -0.55 8.40 8.61 2qv3A1 ALA 435 HA -0.11 0.22 0.69 -0.75 4.34 4.39 2qv3A1 ALA 435 HB3 -0.08 0.00 0.05 -0.04 1.41 1.34 2qv3A1 ASN 436 H -0.16 0.27 0.18 -0.55 8.53 8.27 2qv3A1 ASN 436 HA -0.02 0.19 0.93 -0.75 4.76 5.11 2qv3A1 ASN 436 HB2 -0.07 -0.09 0.17 -0.04 2.88 2.85 2qv3A1 ASN 436 HB3 -0.02 0.04 -0.04 -0.04 2.79 2.73 2qv3A1 ASN 436 HD21 -0.04 0.03 -0.08 -0.04 7.03 6.90 2qv3A1 ASN 436 HD22 -0.06 -0.05 0.06 -0.04 7.74 7.65 2qv3A1 PHE 437 H 0.23 0.63 0.39 -0.55 8.34 9.04 2qv3A1 PHE 437 HA -0.03 0.21 1.05 -0.75 4.62 5.10 2qv3A1 PHE 437 HB2 0.18 -0.07 0.18 -0.04 3.15 3.40 2qv3A1 PHE 437 HB3 0.15 0.01 0.04 -0.04 3.06 3.21 2qv3A1 PHE 437 HD2 0.08 0.09 0.02 -0.04 7.28 7.42 2qv3A1 PHE 437 HE2 0.08 -0.00 -0.11 -0.04 7.38 7.31 2qv3A1 PHE 437 HZ 0.08 0.18 -0.13 -0.04 7.32 7.41 2qv3A1 GLU 438 H -0.07 0.60 0.38 -0.55 8.60 8.97 2qv3A1 GLU 438 HA 0.16 0.27 0.98 -0.75 4.29 4.95 2qv3A1 GLU 438 HB2 -0.02 -0.02 0.13 -0.04 2.09 2.14 2qv3A1 GLU 438 HB3 0.05 -0.03 -0.03 -0.04 1.99 1.94 2qv3A1 GLU 438 HG2 0.05 0.01 -0.12 -0.04 2.34 2.24 2qv3A1 GLU 438 HG3 0.01 -0.01 -0.47 -0.04 2.34 1.83 2qv3A1 PHE 439 H 0.38 0.63 0.36 -0.55 8.34 9.15 2qv3A1 PHE 439 HA 0.13 0.43 1.09 -0.75 4.62 5.51 2qv3A1 PHE 439 HB2 0.32 -0.05 0.18 -0.04 3.15 3.56 2qv3A1 PHE 439 HB3 0.14 -0.02 0.03 -0.04 3.06 3.16 2qv3A1 PHE 439 HD2 0.18 0.01 -0.10 -0.04 7.28 7.32 2qv3A1 PHE 439 HE2 0.11 -0.01 -0.08 -0.04 7.38 7.36 2qv3A1 PHE 439 HZ 0.18 0.00 -0.05 -0.04 7.32 7.40 2qv3A1 LYS 440 H 0.14 0.62 0.32 -0.55 8.42 8.96 2qv3A1 LYS 440 HA 0.14 0.24 1.05 -0.75 4.32 4.99 2qv3A1 LYS 440 HB2 0.06 -0.08 0.10 -0.04 1.87 1.92 2qv3A1 LYS 440 HB3 0.07 0.03 -0.03 -0.04 1.79 1.81 2qv3A1 LYS 440 HG2 0.10 0.03 -0.22 -0.04 1.46 1.34 2qv3A1 LYS 440 HG3 0.08 -0.04 -0.42 -0.04 1.46 1.04 2qv3A1 LYS 440 HD2 0.04 -0.01 -0.14 -0.04 1.69 1.53 2qv3A1 LYS 440 HD3 0.05 0.02 -0.10 -0.04 1.68 1.62 2qv3A1 LYS 440 HE2 0.06 0.00 -0.13 -0.04 2.99 2.88 2qv3A1 LYS 440 HE3 0.05 -0.01 -0.17 -0.04 2.99 2.81 2qv3A1 ALA 441 H 0.10 0.79 0.27 -0.55 8.40 9.01 2qv3A1 ALA 441 HA 0.05 0.10 0.94 -0.75 4.34 4.68 2qv3A1 ALA 441 HB3 0.03 -0.00 -0.04 -0.04 1.41 1.36 2qv3A1 GLY 442 H 0.01 0.54 0.22 -0.55 8.43 8.65 2qv3A1 GLY 442 HA2 0.00 0.11 -0.08 -0.51 4.01 3.53 2qv3A1 GLY 442 HA3 0.02 -0.19 0.23 -0.51 4.01 3.56 2qv3A1 VAL 443 H 0.03 0.29 -0.19 -0.55 8.24 7.82 2qv3A1 VAL 443 HA 0.04 0.10 0.04 -0.75 4.13 3.56 2qv3A1 VAL 443 HB 0.02 -0.10 0.01 -0.04 2.12 2.01 2qv3A1 VAL 443 HG13 0.02 0.02 -0.19 -0.04 0.97 0.78 2qv3A1 VAL 443 HG23 0.04 0.02 -0.25 -0.04 0.95 0.72 2qv3A1 ASP 444 H 0.01 0.55 0.03 -0.55 8.40 8.44 2qv3A1 ASP 444 HA 0.02 0.15 0.72 -0.75 4.63 4.76 2qv3A1 ASP 444 HB2 0.01 0.17 0.15 -0.04 2.71 3.00 2qv3A1 ASP 444 HB3 0.01 -0.01 0.14 -0.04 2.70 2.80 2qv3A1 THR 445 H 0.01 0.15 -0.42 -0.55 8.28 7.47 2qv3A1 THR 445 HA 0.00 0.21 0.86 -0.75 4.39 4.71 2qv3A1 THR 445 HB -0.02 0.01 0.02 -0.04 4.32 4.29 2qv3A1 THR 445 HG23 -0.01 0.06 0.02 -0.04 1.22 1.24 2qv3A1 LYS 446 H 0.03 0.70 0.17 -0.55 8.42 8.77 2qv3A1 LYS 446 HA 0.07 0.02 0.33 -0.75 4.32 3.98 2qv3A1 LYS 446 HB2 0.04 0.22 -0.28 -0.04 1.87 1.81 2qv3A1 LYS 446 HB3 0.07 -0.03 0.28 -0.04 1.79 2.06 2qv3A1 LYS 446 HG2 0.04 -0.01 -0.01 -0.04 1.46 1.44 2qv3A1 LYS 446 HG3 0.06 -0.03 0.03 -0.04 1.46 1.48 2qv3A1 LYS 446 HD2 0.04 0.02 -0.02 -0.04 1.69 1.68 2qv3A1 LYS 446 HD3 0.03 -0.04 -0.23 -0.04 1.68 1.40 2qv3A1 LYS 446 HE2 0.03 0.02 -0.16 -0.04 2.99 2.84 2qv3A1 LYS 446 HE3 0.03 -0.04 -0.05 -0.04 2.99 2.89 2qv3A1 ASN 447 H 0.01 0.05 -0.16 -0.55 8.53 7.88 2qv3A1 ASN 447 HA -0.13 0.20 0.80 -0.75 4.76 4.88 2qv3A1 ASN 447 HB2 -0.05 0.10 -0.23 -0.04 2.88 2.66 2qv3A1 ASN 447 HB3 -0.07 -0.03 0.08 -0.04 2.79 2.73 2qv3A1 ASN 447 HD21 -0.11 -0.01 0.02 -0.04 7.03 6.89 2qv3A1 ASN 447 HD22 -0.08 -0.02 0.03 -0.04 7.74 7.63 2qv3A1 GLY 448 H 0.06 0.12 -0.00 -0.55 8.43 8.06 2qv3A1 GLY 448 HA2 -0.02 0.16 0.61 -0.51 4.01 4.24 2qv3A1 GLY 448 HA3 0.02 0.05 -0.10 -0.51 4.01 3.47 2qv3A1 THR 449 H -0.02 0.18 0.19 -0.55 8.28 8.09 2qv3A1 THR 449 HA 0.03 0.27 0.94 -0.75 4.39 4.88 2qv3A1 THR 449 HB -0.01 -0.05 0.17 -0.04 4.32 4.39 2qv3A1 THR 449 HG23 -0.02 0.00 -0.18 -0.04 1.22 0.98 2qv3A1 ALA 450 H -0.03 0.76 0.39 -0.55 8.40 8.97 2qv3A1 ALA 450 HA -0.18 0.26 1.08 -0.75 4.34 4.75 2qv3A1 ALA 450 HB3 -0.04 -0.01 0.10 -0.04 1.41 1.42 2qv3A1 THR 451 H -0.36 0.75 0.41 -0.55 8.28 8.53 2qv3A1 THR 451 HA -0.23 0.19 1.03 -0.75 4.39 4.62 2qv3A1 THR 451 HB -0.17 -0.04 0.20 -0.04 4.32 4.26 2qv3A1 THR 451 HG23 -0.09 -0.01 -0.17 -0.04 1.22 0.91 2qv3A1 PHE 452 H -0.11 0.80 0.33 -0.55 8.34 8.80 2qv3A1 PHE 452 HA -0.20 0.16 1.19 -0.75 4.62 5.02 2qv3A1 PHE 452 HB2 -0.24 -0.04 0.33 -0.04 3.15 3.16 2qv3A1 PHE 452 HB3 -0.11 0.10 0.16 -0.04 3.06 3.17 2qv3A1 PHE 452 HD2 -0.68 0.12 -0.03 -0.04 7.28 6.65 2qv3A1 PHE 452 HE2 -0.93 0.00 -0.11 -0.04 7.38 6.30 2qv3A1 PHE 452 HZ -0.70 0.00 -0.08 -0.04 7.32 6.50 2qv3A1 ASN 453 H -0.06 0.60 0.21 -0.55 8.53 8.73 2qv3A1 ASN 453 HA 0.01 0.09 0.65 -0.75 4.76 4.75 2qv3A1 ASN 453 HB2 -0.03 0.05 0.06 -0.04 2.88 2.92 2qv3A1 ASN 453 HB3 -0.01 -0.02 0.14 -0.04 2.79 2.86 2qv3A1 ASN 453 HD21 -0.06 -0.03 -0.08 -0.04 7.03 6.82 2qv3A1 ASN 453 HD22 -0.05 0.03 -0.07 -0.04 7.74 7.60 2qv3A1 ASN 454 H 0.06 0.20 -0.26 -0.55 8.53 7.98 2qv3A1 ASN 454 HA 0.03 0.08 0.71 -0.75 4.76 4.82 2qv3A1 ASN 454 HB2 0.03 -0.07 -0.35 -0.04 2.88 2.45 2qv3A1 ASN 454 HB3 0.04 0.11 -0.30 -0.04 2.79 2.60 2qv3A1 ASN 454 HD21 0.02 -0.01 -0.00 -0.04 7.03 6.99 2qv3A1 ASN 454 HD22 0.02 0.10 -0.25 -0.04 7.74 7.57 2qv3A1 ASP 455 H 0.03 0.10 0.12 -0.55 8.40 8.10 2qv3A1 ASP 455 HA 0.04 0.04 0.73 -0.75 4.63 4.69 2qv3A1 ASP 455 HB2 0.02 0.01 0.08 -0.04 2.71 2.77 2qv3A1 ASP 455 HB3 0.01 0.06 -0.03 -0.04 2.70 2.71 2qv3A1 ILE 456 H -0.00 0.44 0.26 -0.55 8.25 8.40 2qv3A1 ILE 456 HA -0.02 0.08 0.78 -0.75 4.18 4.27 2qv3A1 ILE 456 HB -0.05 0.04 0.22 -0.04 1.89 2.06 2qv3A1 ILE 456 HG12 -0.06 -0.04 -0.00 -0.04 1.49 1.35 2qv3A1 ILE 456 HG13 0.03 0.18 -0.24 -0.04 1.21 1.15 2qv3A1 ILE 456 HG23 -0.13 -0.01 -0.14 -0.04 0.93 0.61 2qv3A1 ILE 456 HD13 -0.22 -0.02 -0.01 -0.04 0.88 0.59 2qv3A1 SER 457 H -0.02 0.37 0.24 -0.55 8.46 8.51 2qv3A1 SER 457 HA -0.02 0.10 0.95 -0.75 4.49 4.77 2qv3A1 SER 457 HB2 0.03 0.15 0.03 -0.04 3.95 4.12 2qv3A1 SER 457 HB3 0.03 0.02 -0.06 -0.04 3.93 3.87 2qv3A1 LEU 458 H -0.01 0.52 0.28 -0.55 8.37 8.62 2qv3A1 LEU 458 HA 0.07 0.16 0.97 -0.75 4.35 4.80 2qv3A1 LEU 458 HB2 -0.03 -0.09 0.14 -0.04 1.64 1.62 2qv3A1 LEU 458 HB3 0.04 0.11 -0.01 -0.04 1.64 1.73 2qv3A1 LEU 458 HG -0.06 -0.10 -0.25 -0.04 1.64 1.19 2qv3A1 LEU 458 HD13 -0.04 -0.00 -0.18 -0.04 0.93 0.66 2qv3A1 LEU 458 HD23 -0.00 0.04 -0.22 -0.04 0.89 0.67 2qv3A1 GLY 459 H 0.11 0.10 0.13 -0.55 8.43 8.23 2qv3A1 GLY 459 HA2 0.10 0.08 0.37 -0.51 4.01 4.05 2qv3A1 GLY 459 HA3 0.24 0.12 0.34 -0.51 4.01 4.21 2qv3A1 ARG 460 H -0.99 0.16 0.12 -0.55 8.46 7.21 2qv3A1 ARG 460 HA -0.36 0.04 0.15 -0.75 4.34 3.42 2qv3A1 ARG 460 HB2 -0.81 0.19 0.07 -0.04 1.90 1.31 2qv3A1 ARG 460 HB3 -1.00 -0.06 0.17 -0.04 1.80 0.88 2qv3A1 ARG 460 HG2 0.04 0.08 -0.20 -0.04 1.67 1.55 2qv3A1 ARG 460 HG3 -0.57 -0.04 -0.06 -0.04 1.67 0.96 2qv3A1 ARG 460 HD2 -0.15 -0.01 0.03 -0.04 3.22 3.04 2qv3A1 ARG 460 HD3 0.18 -0.07 -0.01 -0.04 3.22 3.28 2qv3A1 PHE 461 H -0.51 0.60 0.19 -0.55 8.34 8.07 2qv3A1 PHE 461 HA 0.00 0.19 0.39 -0.75 4.62 4.44 2qv3A1 PHE 461 HB2 -0.05 0.06 0.02 -0.04 3.15 3.14 2qv3A1 PHE 461 HB3 -0.05 -0.04 0.25 -0.04 3.06 3.18 2qv3A1 PHE 461 HD2 -0.08 0.13 -0.18 -0.04 7.28 7.10 2qv3A1 PHE 461 HE2 -0.31 -0.04 -0.04 -0.04 7.38 6.95 2qv3A1 PHE 461 HZ -0.35 -0.05 -0.02 -0.04 7.32 6.87 2qv3A1 VAL 462 H -0.01 0.32 -0.10 -0.55 8.24 7.90 2qv3A1 VAL 462 HA 0.07 0.22 1.05 -0.75 4.13 4.72 2qv3A1 VAL 462 HB 0.09 -0.02 0.05 -0.04 2.12 2.20 2qv3A1 VAL 462 HG13 0.31 0.01 -0.03 -0.04 0.97 1.21 2qv3A1 VAL 462 HG23 0.10 0.00 -0.26 -0.04 0.95 0.75 2qv3A1 ASN 463 H 0.07 0.72 0.46 -0.55 8.53 9.23 2qv3A1 ASN 463 HA -0.00 0.08 1.01 -0.75 4.76 5.10 2qv3A1 ASN 463 HB2 0.02 -0.03 0.09 -0.04 2.88 2.93 2qv3A1 ASN 463 HB3 -0.00 -0.01 0.12 -0.04 2.79 2.86 2qv3A1 ASN 463 HD21 0.07 0.06 -0.10 -0.04 7.03 7.02 2qv3A1 ASN 463 HD22 0.03 -0.03 -0.13 -0.04 7.74 7.56 2qv3A1 LEU 464 H -0.04 0.87 0.49 -0.55 8.37 9.14 2qv3A1 LEU 464 HA 0.20 0.26 1.01 -0.75 4.35 5.07 2qv3A1 LEU 464 HB2 0.10 0.05 -0.07 -0.04 1.64 1.68 2qv3A1 LEU 464 HB3 -0.06 -0.05 0.12 -0.04 1.64 1.61 2qv3A1 LEU 464 HG 0.12 -0.06 -0.46 -0.04 1.64 1.21 2qv3A1 LEU 464 HD13 0.29 0.02 -0.11 -0.04 0.93 1.09 2qv3A1 LEU 464 HD23 -0.06 -0.02 -0.11 -0.04 0.89 0.66 2qv3A1 LYS 465 H 0.18 0.73 0.38 -0.55 8.42 9.15 2qv3A1 LYS 465 HA -0.01 0.12 0.94 -0.75 4.32 4.62 2qv3A1 LYS 465 HB2 0.03 -0.04 0.02 -0.04 1.87 1.84 2qv3A1 LYS 465 HB3 0.10 0.02 0.23 -0.04 1.79 2.09 2qv3A1 LYS 465 HG2 0.11 -0.05 -0.25 -0.04 1.46 1.23 2qv3A1 LYS 465 HG3 0.06 0.10 0.04 -0.04 1.46 1.62 2qv3A1 LYS 465 HD2 0.02 -0.02 -0.05 -0.04 1.69 1.60 2qv3A1 LYS 465 HD3 0.04 0.00 -0.07 -0.04 1.68 1.61 2qv3A1 LYS 465 HE2 0.03 0.01 -0.09 -0.04 2.99 2.91 2qv3A1 LYS 465 HE3 0.06 -0.01 -0.13 -0.04 2.99 2.87 2qv3A1 VAL 466 H 0.27 0.58 0.26 -0.55 8.24 8.79 2qv3A1 VAL 466 HA 0.35 0.30 0.85 -0.75 4.13 4.87 2qv3A1 VAL 466 HB 0.66 -0.05 0.04 -0.04 2.12 2.74 2qv3A1 VAL 466 HG13 0.27 -0.00 -0.15 -0.04 0.97 1.05 2qv3A1 VAL 466 HG23 0.50 -0.02 -0.21 -0.04 0.95 1.19 2qv3A1 ASP 467 H 0.21 0.64 0.35 -0.55 8.40 9.04 2qv3A1 ASP 467 HA 0.14 0.18 0.50 -0.75 4.63 4.69 2qv3A1 ASP 467 HB2 0.11 -0.12 0.18 -0.04 2.71 2.84 2qv3A1 ASP 467 HB3 0.09 0.09 -0.00 -0.04 2.70 2.84 2qv3A1 ALA 468 H 0.10 0.60 0.28 -0.55 8.40 8.83 2qv3A1 ALA 468 HA 0.09 0.16 0.53 -0.75 4.34 4.36 2qv3A1 ALA 468 HB3 0.08 0.05 -0.24 -0.04 1.41 1.26 2qv3A1 HIS 469 H 0.15 0.25 0.20 -0.55 8.41 8.46 2qv3A1 HIS 469 HA 0.03 0.01 0.78 -0.75 4.63 4.70 2qv3A1 HIS 469 HB2 0.01 0.05 -0.12 -0.04 3.26 3.17 2qv3A1 HIS 469 HB3 0.01 0.07 -0.05 -0.04 3.20 3.19 2qv3A1 HIS 469 HD2 0.02 0.20 0.08 -0.04 6.97 7.21 2qv3A1 HIS 469 HE1 0.01 -0.02 -0.06 -0.04 7.75 7.64 2qv3A1 THR 470 H 0.14 0.43 0.22 -0.55 8.28 8.52 2qv3A1 THR 470 HA 0.01 0.29 0.94 -0.75 4.39 4.88 2qv3A1 THR 470 HB 0.09 -0.09 0.08 -0.04 4.32 4.36 2qv3A1 THR 470 HG23 0.04 0.01 -0.10 -0.04 1.22 1.13 2qv3A1 ALA 471 H -0.01 0.60 0.37 -0.55 8.40 8.82 2qv3A1 ALA 471 HA -0.08 0.32 1.02 -0.75 4.34 4.85 2qv3A1 ALA 471 HB3 -0.04 -0.02 0.04 -0.04 1.41 1.35 2qv3A1 ASN 472 H -0.22 0.70 0.46 -0.55 8.53 8.92 2qv3A1 ASN 472 HA 0.02 0.26 1.11 -0.75 4.76 5.40 2qv3A1 ASN 472 HB2 -0.08 -0.08 0.13 -0.04 2.88 2.80 2qv3A1 ASN 472 HB3 -0.01 0.04 0.03 -0.04 2.79 2.81 2qv3A1 ASN 472 HD21 0.00 0.00 -0.12 -0.04 7.03 6.87 2qv3A1 ASN 472 HD22 -0.03 -0.02 -0.10 -0.04 7.74 7.54 2qv3A1 PHE 473 H 0.21 0.54 0.35 -0.55 8.34 8.89 2qv3A1 PHE 473 HA 0.08 0.24 1.07 -0.75 4.62 5.25 2qv3A1 PHE 473 HB2 -0.05 -0.05 0.02 -0.04 3.15 3.03 2qv3A1 PHE 473 HB3 -0.05 0.05 -0.16 -0.04 3.06 2.86 2qv3A1 PHE 473 HD2 -0.24 0.12 -0.13 -0.04 7.28 6.99 2qv3A1 PHE 473 HE2 -0.80 -0.01 -0.14 -0.04 7.38 6.38 2qv3A1 PHE 473 HZ -0.12 -0.02 -0.14 -0.04 7.32 7.00 2qv3A1 LYS 474 H 0.14 0.40 0.07 -0.55 8.42 8.48 2qv3A1 LYS 474 HA 0.07 0.08 0.78 -0.75 4.32 4.50 2qv3A1 LYS 474 HB2 0.06 -0.02 -0.03 -0.04 1.87 1.84 2qv3A1 LYS 474 HB3 0.04 -0.03 0.10 -0.04 1.79 1.86 2qv3A1 LYS 474 HG2 0.05 0.09 -0.13 -0.04 1.46 1.43 2qv3A1 LYS 474 HG3 0.03 0.07 -0.06 -0.04 1.46 1.46 2qv3A1 LYS 474 HD2 0.03 -0.04 0.02 -0.04 1.69 1.67 2qv3A1 LYS 474 HD3 0.04 -0.02 -0.12 -0.04 1.68 1.54 2qv3A1 LYS 474 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.94 2qv3A1 LYS 474 HE3 0.02 0.05 0.02 -0.04 2.99 3.04 2qv3A1 GLY 475 H 0.05 0.08 0.16 -0.55 8.43 8.18 2qv3A1 GLY 475 HA2 0.01 0.15 0.93 -0.51 4.01 4.60 2qv3A1 GLY 475 HA3 0.01 -0.01 0.39 -0.51 4.01 3.90 2qv3A1 ILE 476 H -0.05 0.95 0.44 -0.55 8.25 9.05 2qv3A1 ILE 476 HA -0.08 0.22 0.68 -0.75 4.18 4.25 2qv3A1 ILE 476 HB -0.18 -0.07 0.17 -0.04 1.89 1.77 2qv3A1 ILE 476 HG12 -0.31 0.07 -0.01 -0.04 1.49 1.19 2qv3A1 ILE 476 HG13 -0.28 -0.04 -0.36 -0.04 1.21 0.49 2qv3A1 ILE 476 HG23 -0.18 -0.01 -0.16 -0.04 0.93 0.55 2qv3A1 ILE 476 HD13 -1.09 -0.01 -0.11 -0.04 0.88 -0.37 2qv3A1 ASP 477 H -0.05 0.60 0.23 -0.55 8.40 8.64 2qv3A1 ASP 477 HA -0.04 0.07 1.05 -0.75 4.63 4.95 2qv3A1 ASP 477 HB2 -0.02 0.01 0.01 -0.04 2.71 2.68 2qv3A1 ASP 477 HB3 -0.02 0.07 0.29 -0.04 2.70 3.01 2qv3A1 THR 478 H -0.07 0.79 0.31 -0.55 8.28 8.77 2qv3A1 THR 478 HA -0.06 0.35 1.02 -0.75 4.39 4.95 2qv3A1 THR 478 HB -0.11 -0.02 0.19 -0.04 4.32 4.33 2qv3A1 THR 478 HG23 -0.12 0.01 -0.18 -0.04 1.22 0.90 2qv3A1 GLY 479 H -0.04 0.08 -0.14 -0.55 8.43 7.79 2qv3A1 GLY 479 HA2 -0.05 0.09 0.03 -0.51 4.01 3.57 2qv3A1 GLY 479 HA3 -0.02 0.05 0.18 -0.51 4.01 3.71 2qv3A1 ASN 480 H -0.00 0.05 -0.28 -0.55 8.53 7.76 2qv3A1 ASN 480 HA 0.03 0.21 0.74 -0.75 4.76 4.98 2qv3A1 ASN 480 HB2 0.06 -0.03 -0.01 -0.04 2.88 2.85 2qv3A1 ASN 480 HB3 0.14 0.04 0.13 -0.04 2.79 3.06 2qv3A1 ASN 480 HD21 0.03 -0.01 -0.02 -0.04 7.03 6.98 2qv3A1 ASN 480 HD22 0.05 0.02 0.01 -0.04 7.74 7.78 2qv3A1 GLY 481 H -0.07 0.26 -0.59 -0.55 8.43 7.49 2qv3A1 GLY 481 HA2 -0.15 0.03 0.34 -0.51 4.01 3.72 2qv3A1 GLY 481 HA3 -0.12 0.14 0.20 -0.51 4.01 3.72 2qv3A1 GLY 482 H -0.22 0.17 0.01 -0.55 8.43 7.85 2qv3A1 GLY 482 HA2 -0.35 -0.06 0.41 -0.51 4.01 3.50 2qv3A1 GLY 482 HA3 -0.29 0.17 0.70 -0.51 4.01 4.08 2qv3A1 PHE 483 H -0.66 0.10 0.25 -0.55 8.34 7.49 2qv3A1 PHE 483 HA -0.20 0.01 0.37 -0.75 4.62 4.04 2qv3A1 PHE 483 HB2 -0.84 0.08 -0.09 -0.04 3.15 2.25 2qv3A1 PHE 483 HB3 -0.15 0.01 0.18 -0.04 3.06 3.07 2qv3A1 PHE 483 HD2 -0.39 -0.00 -0.09 -0.04 7.28 6.76 2qv3A1 PHE 483 HE2 -0.04 0.03 0.01 -0.04 7.38 7.34 2qv3A1 PHE 483 HZ 0.00 0.04 -0.00 -0.04 7.32 7.32 2qv3A1 ASN 484 H -0.19 0.47 0.18 -0.55 8.53 8.44 2qv3A1 ASN 484 HA -0.07 0.28 0.84 -0.75 4.76 5.06 2qv3A1 ASN 484 HB2 -0.15 -0.16 0.13 -0.04 2.88 2.66 2qv3A1 ASN 484 HB3 -0.11 0.09 0.08 -0.04 2.79 2.82 2qv3A1 ASN 484 HD21 -0.10 0.27 -0.09 -0.04 7.03 7.08 2qv3A1 ASN 484 HD22 -0.05 0.45 0.17 -0.04 7.74 8.27 2qv3A1 THR 485 H -0.06 0.27 0.22 -0.55 8.28 8.16 2qv3A1 THR 485 HA -0.15 0.15 1.06 -0.75 4.39 4.69 2qv3A1 THR 485 HB -0.06 -0.02 0.16 -0.04 4.32 4.36 2qv3A1 THR 485 HG23 -0.13 -0.00 -0.20 -0.04 1.22 0.84 2qv3A1 LEU 486 H -0.28 0.61 0.25 -0.55 8.37 8.40 2qv3A1 LEU 486 HA -0.44 0.33 0.91 -0.75 4.35 4.40 2qv3A1 LEU 486 HB2 -0.51 -0.11 0.22 -0.04 1.64 1.21 2qv3A1 LEU 486 HB3 -0.92 0.03 0.02 -0.04 1.64 0.73 2qv3A1 LEU 486 HG -0.26 -0.05 -0.17 -0.04 1.64 1.11 2qv3A1 LEU 486 HD13 -0.22 -0.01 -0.11 -0.04 0.93 0.55 2qv3A1 LEU 486 HD23 -0.22 0.04 -0.05 -0.04 0.89 0.63 2qv3A1 ASP 487 H -0.35 0.83 0.26 -0.55 8.40 8.59 2qv3A1 ASP 487 HA -0.24 0.08 0.84 -0.75 4.63 4.56 2qv3A1 ASP 487 HB2 -0.11 0.02 -0.00 -0.04 2.71 2.57 2qv3A1 ASP 487 HB3 -0.08 -0.02 0.24 -0.04 2.70 2.79 2qv3A1 PHE 488 H -0.16 0.64 0.30 -0.55 8.34 8.56 2qv3A1 PHE 488 HA 0.06 0.28 0.87 -0.75 4.62 5.08 2qv3A1 PHE 488 HB2 -0.00 0.06 0.10 -0.04 3.15 3.26 2qv3A1 PHE 488 HB3 0.07 -0.04 0.20 -0.04 3.06 3.24 2qv3A1 PHE 488 HD2 -0.00 0.05 -0.10 -0.04 7.28 7.19 2qv3A1 PHE 488 HE2 -0.08 -0.00 -0.17 -0.04 7.38 7.09 2qv3A1 PHE 488 HZ -0.58 0.01 -0.14 -0.04 7.32 6.57 2qv3A1 SER 489 H 0.04 0.03 -0.15 -0.55 8.46 7.83 2qv3A1 SER 489 HA 0.08 0.08 0.31 -0.75 4.49 4.20 2qv3A1 SER 489 HB2 0.03 0.03 0.05 -0.04 3.95 4.02 2qv3A1 SER 489 HB3 0.01 -0.04 0.07 -0.04 3.93 3.93 2qv3A1 GLY 490 H 0.11 0.12 -0.35 -0.55 8.43 7.75 2qv3A1 GLY 490 HA2 0.07 0.16 0.69 -0.51 4.01 4.42 2qv3A1 GLY 490 HA3 0.08 -0.05 0.32 -0.51 4.01 3.85 2qv3A1 VAL 491 H 0.13 0.53 -0.26 -0.55 8.24 8.09 2qv3A1 VAL 491 HA 0.08 0.21 1.00 -0.75 4.13 4.66 2qv3A1 VAL 491 HB 0.13 0.11 0.18 -0.04 2.12 2.50 2qv3A1 VAL 491 HG13 0.02 -0.02 -0.38 -0.04 0.97 0.54 2qv3A1 VAL 491 HG23 0.13 0.00 -0.11 -0.04 0.95 0.93 2qv3A1 THR 492 H -0.00 0.49 0.32 -0.55 8.28 8.54 2qv3A1 THR 492 HA 0.00 0.14 0.45 -0.75 4.39 4.23 2qv3A1 THR 492 HB -0.00 -0.02 0.13 -0.04 4.32 4.39 2qv3A1 THR 492 HG23 0.04 0.02 -0.07 -0.04 1.22 1.16 2qv3A1 ASN 493 H -0.16 0.27 0.05 -0.55 8.53 8.14 2qv3A1 ASN 493 HA -0.15 0.24 1.16 -0.75 4.76 5.26 2qv3A1 ASN 493 HB2 -1.13 -0.05 -0.02 -0.04 2.88 1.63 2qv3A1 ASN 493 HB3 -0.45 0.05 0.13 -0.04 2.79 2.48 2qv3A1 ASN 493 HD21 0.01 -0.05 0.00 -0.04 7.03 6.95 2qv3A1 ASN 493 HD22 -0.11 0.08 0.08 -0.04 7.74 7.75 2qv3A1 LYS 494 H -0.08 0.36 0.28 -0.55 8.42 8.42 2qv3A1 LYS 494 HA 0.03 0.26 0.75 -0.75 4.32 4.60 2qv3A1 LYS 494 HB2 -0.01 0.01 -0.32 -0.04 1.87 1.51 2qv3A1 LYS 494 HB3 0.02 -0.08 -0.06 -0.04 1.79 1.63 2qv3A1 LYS 494 HG2 0.04 -0.05 -0.28 -0.04 1.46 1.13 2qv3A1 LYS 494 HG3 0.05 0.03 -0.18 -0.04 1.46 1.31 2qv3A1 LYS 494 HD2 0.00 0.05 -0.16 -0.04 1.69 1.54 2qv3A1 LYS 494 HD3 0.02 -0.03 -0.13 -0.04 1.68 1.49 2qv3A1 LYS 494 HE2 0.01 -0.02 -0.27 -0.04 2.99 2.67 2qv3A1 LYS 494 HE3 -0.01 -0.08 -0.34 -0.04 2.99 2.52 2qv3A1 VAL 495 H 0.09 0.60 0.37 -0.55 8.24 8.75 2qv3A1 VAL 495 HA -0.01 0.23 1.07 -0.75 4.13 4.67 2qv3A1 VAL 495 HB 0.07 -0.02 0.18 -0.04 2.12 2.31 2qv3A1 VAL 495 HG13 -0.28 -0.01 -0.18 -0.04 0.97 0.46 2qv3A1 VAL 495 HG23 -0.12 -0.01 -0.00 -0.04 0.95 0.78 2qv3A1 ASN 496 H 0.06 0.70 0.39 -0.55 8.53 9.14 2qv3A1 ASN 496 HA 0.11 0.28 1.16 -0.75 4.76 5.55 2qv3A1 ASN 496 HB2 0.06 -0.08 0.22 -0.04 2.88 3.05 2qv3A1 ASN 496 HB3 0.07 0.02 0.11 -0.04 2.79 2.95 2qv3A1 ASN 496 HD21 0.04 0.00 -0.12 -0.04 7.03 6.91 2qv3A1 ASN 496 HD22 0.03 -0.01 -0.04 -0.04 7.74 7.68 2qv3A1 ILE 497 H 0.11 0.74 0.41 -0.55 8.25 8.96 2qv3A1 ILE 497 HA 0.14 0.21 1.04 -0.75 4.18 4.82 2qv3A1 ILE 497 HB 0.02 -0.06 0.02 -0.04 1.89 1.82 2qv3A1 ILE 497 HG12 -0.31 0.02 -0.15 -0.04 1.49 1.01 2qv3A1 ILE 497 HG13 0.01 0.00 -0.68 -0.04 1.21 0.51 2qv3A1 ILE 497 HG23 -0.03 -0.02 -0.33 -0.04 0.93 0.50 2qv3A1 ILE 497 HD13 -0.16 -0.01 -0.17 -0.04 0.88 0.50 2qv3A1 ASN 498 H 0.09 0.61 0.27 -0.55 8.53 8.96 2qv3A1 ASN 498 HA 0.05 -0.01 0.74 -0.75 4.76 4.79 2qv3A1 ASN 498 HB2 0.06 0.18 0.36 -0.04 2.88 3.45 2qv3A1 ASN 498 HB3 0.04 -0.06 -0.02 -0.04 2.79 2.70 2qv3A1 ASN 498 HD21 0.03 0.00 0.00 -0.04 7.03 7.02 2qv3A1 ASN 498 HD22 0.03 -0.01 -0.09 -0.04 7.74 7.63 2qv3A1 LYS 499 H 0.03 0.48 0.16 -0.55 8.42 8.54 2qv3A1 LYS 499 HA 0.02 0.29 0.99 -0.75 4.32 4.86 2qv3A1 LYS 499 HB2 0.02 -0.00 -0.13 -0.04 1.87 1.71 2qv3A1 LYS 499 HB3 0.01 -0.13 0.10 -0.04 1.79 1.73 2qv3A1 LYS 499 HG2 0.00 0.04 -0.18 -0.04 1.46 1.29 2qv3A1 LYS 499 HG3 0.01 0.04 -0.05 -0.04 1.46 1.41 2qv3A1 LYS 499 HD2 0.00 -0.06 -0.08 -0.04 1.69 1.51 2qv3A1 LYS 499 HD3 -0.00 -0.01 -0.13 -0.04 1.68 1.49 2qv3A1 LYS 499 HE2 0.01 0.03 -0.08 -0.04 2.99 2.91 2qv3A1 LYS 499 HE3 0.00 -0.01 -0.06 -0.04 2.99 2.88 2qv3A1 LEU 500 H 0.01 0.80 0.36 -0.55 8.37 8.99 2qv3A1 LEU 500 HA -0.06 0.25 1.11 -0.75 4.35 4.90 2qv3A1 LEU 500 HB2 -0.03 -0.03 -0.09 -0.04 1.64 1.46 2qv3A1 LEU 500 HB3 0.00 -0.04 0.19 -0.04 1.64 1.75 2qv3A1 LEU 500 HG -0.10 -0.01 -0.07 -0.04 1.64 1.42 2qv3A1 LEU 500 HD13 -0.09 -0.02 -0.11 -0.04 0.93 0.67 2qv3A1 LEU 500 HD23 -0.13 0.01 -0.09 -0.04 0.89 0.64 2qv3A1 ILE 501 H -0.05 0.77 0.42 -0.55 8.25 8.84 2qv3A1 ILE 501 HA -0.02 0.34 1.08 -0.75 4.18 4.82 2qv3A1 ILE 501 HB -0.03 -0.23 0.33 -0.04 1.89 1.91 2qv3A1 ILE 501 HG12 -0.01 0.06 -0.19 -0.04 1.49 1.31 2qv3A1 ILE 501 HG13 -0.02 0.02 -0.19 -0.04 1.21 0.98 2qv3A1 ILE 501 HG23 -0.02 0.01 -0.01 -0.04 0.93 0.87 2qv3A1 ILE 501 HD13 -0.01 0.00 -0.05 -0.04 0.88 0.78 2qv3A1 THR 502 H -0.04 0.72 0.40 -0.55 8.28 8.82 2qv3A1 THR 502 HA -0.10 0.14 0.89 -0.75 4.39 4.57 2qv3A1 THR 502 HB -0.11 -0.08 0.01 -0.04 4.32 4.10 2qv3A1 THR 502 HG23 -0.11 0.01 -0.23 -0.04 1.22 0.84 2qv3A1 ALA 503 H -0.13 0.05 -0.15 -0.55 8.40 7.62 2qv3A1 ALA 503 HA -0.08 0.34 0.49 -0.75 4.34 4.34 2qv3A1 ALA 503 HB3 -0.09 0.03 -0.12 -0.04 1.41 1.18 2qv3A1 SER 504 H -0.20 0.23 -0.00 -0.55 8.46 7.95 2qv3A1 SER 504 HA -0.31 0.24 0.80 -0.75 4.49 4.46 2qv3A1 SER 504 HB2 -0.37 0.15 0.01 -0.04 3.95 3.70 2qv3A1 SER 504 HB3 -0.45 -0.26 0.39 -0.04 3.93 3.57 2qv3A1 THR 505 H -0.27 0.71 0.19 -0.55 8.28 8.36 2qv3A1 THR 505 HA -0.21 0.38 1.06 -0.75 4.39 4.87 2qv3A1 THR 505 HB -0.20 -0.04 0.02 -0.04 4.32 4.06 2qv3A1 THR 505 HG23 -0.21 0.03 -0.20 -0.04 1.22 0.79 2qv3A1 ASN 506 H -0.19 0.73 0.39 -0.55 8.53 8.92 2qv3A1 ASN 506 HA -0.19 0.16 0.91 -0.75 4.76 4.88 2qv3A1 ASN 506 HB2 -0.10 0.03 0.10 -0.04 2.88 2.87 2qv3A1 ASN 506 HB3 -0.13 -0.00 0.29 -0.04 2.79 2.91 2qv3A1 ASN 506 HD21 -0.08 0.01 -0.05 -0.04 7.03 6.87 2qv3A1 ASN 506 HD22 -0.07 0.01 0.00 -0.04 7.74 7.65 2qv3A1 VAL 507 H -0.38 0.94 0.29 -0.55 8.24 8.55 2qv3A1 VAL 507 HA -0.40 0.12 0.92 -0.75 4.13 4.01 2qv3A1 VAL 507 HB -1.27 -0.01 0.18 -0.04 2.12 0.97 2qv3A1 VAL 507 HG13 -0.52 -0.01 -0.10 -0.04 0.97 0.30 2qv3A1 VAL 507 HG23 -0.50 0.02 -0.18 -0.04 0.95 0.25 2qv3A1 ALA 508 H -0.31 0.74 0.17 -0.55 8.40 8.46 2qv3A1 ALA 508 HA -0.14 -0.01 0.65 -0.75 4.34 4.08 2qv3A1 ALA 508 HB3 -0.13 0.00 0.16 -0.04 1.41 1.39 2qv3A1 VAL 509 H -0.05 0.34 0.01 -0.55 8.24 7.99 2qv3A1 VAL 509 HA 0.19 0.17 0.82 -0.75 4.13 4.56 2qv3A1 VAL 509 HB 0.36 0.08 -0.49 -0.04 2.12 2.03 2qv3A1 VAL 509 HG13 0.26 0.00 -0.13 -0.04 0.97 1.06 2qv3A1 VAL 509 HG23 -0.25 -0.01 -0.16 -0.04 0.95 0.49 2qv3A1 LYS 510 H 0.21 0.15 0.02 -0.55 8.42 8.25 2qv3A1 LYS 510 HA 0.20 0.30 0.75 -0.75 4.32 4.81 2qv3A1 LYS 510 HB2 0.11 -0.05 -0.01 -0.04 1.87 1.88 2qv3A1 LYS 510 HB3 0.10 0.05 0.15 -0.04 1.79 2.05 2qv3A1 LYS 510 HG2 0.08 -0.00 0.04 -0.04 1.46 1.54 2qv3A1 LYS 510 HG3 0.06 0.01 -0.01 -0.04 1.46 1.48 2qv3A1 LYS 510 HD2 0.07 0.03 -0.53 -0.04 1.69 1.22 2qv3A1 LYS 510 HD3 0.09 0.11 0.02 -0.04 1.68 1.86 2qv3A1 LYS 510 HE2 0.03 0.02 -0.09 -0.04 2.99 2.91 2qv3A1 LYS 510 HE3 0.03 -0.23 -0.17 -0.04 2.99 2.59 2qv3A1 ASN 511 H 0.16 0.18 0.10 -0.55 8.53 8.43 2qv3A1 ASN 511 HA -0.03 0.19 1.00 -0.75 4.76 5.17 2qv3A1 ASN 511 HB2 0.02 -0.04 -0.09 -0.04 2.88 2.73 2qv3A1 ASN 511 HB3 0.03 0.21 0.16 -0.04 2.79 3.14 2qv3A1 ASN 511 HD21 -0.02 -0.10 -0.05 -0.04 7.03 6.82 2qv3A1 ASN 511 HD22 -0.01 0.82 0.21 -0.04 7.74 8.71 2qv3A1 PHE 512 H -0.41 0.22 0.22 -0.55 8.34 7.83 2qv3A1 PHE 512 HA 0.05 0.18 0.89 -0.75 4.62 4.98 2qv3A1 PHE 512 HB2 0.10 0.06 -0.02 -0.04 3.15 3.24 2qv3A1 PHE 512 HB3 0.11 -0.04 -0.20 -0.04 3.06 2.88 2qv3A1 PHE 512 HD2 0.17 -0.01 -0.40 -0.04 7.28 7.00 2qv3A1 PHE 512 HE2 0.23 0.06 -0.16 -0.04 7.38 7.47 2qv3A1 PHE 512 HZ 0.16 -0.00 -0.10 -0.04 7.32 7.34 2qv3A1 ASN 513 H 0.18 0.59 0.35 -0.55 8.53 9.11 2qv3A1 ASN 513 HA 0.14 0.28 0.76 -0.75 4.76 5.19 2qv3A1 ASN 513 HB2 0.05 0.02 0.10 -0.04 2.88 3.02 2qv3A1 ASN 513 HB3 0.08 -0.08 0.22 -0.04 2.79 2.97 2qv3A1 ASN 513 HD21 0.03 -0.02 -0.03 -0.04 7.03 6.97 2qv3A1 ASN 513 HD22 0.02 0.05 0.05 -0.04 7.74 7.82 2qv3A1 ILE 514 H 0.28 0.65 0.26 -0.55 8.25 8.89 2qv3A1 ILE 514 HA 0.13 0.28 1.09 -0.75 4.18 4.92 2qv3A1 ILE 514 HB 0.25 0.01 0.13 -0.04 1.89 2.24 2qv3A1 ILE 514 HG12 0.06 0.00 -0.09 -0.04 1.49 1.43 2qv3A1 ILE 514 HG13 0.27 -0.05 -0.29 -0.04 1.21 1.10 2qv3A1 ILE 514 HG23 0.09 -0.03 -0.27 -0.04 0.93 0.68 2qv3A1 ILE 514 HD13 -0.06 -0.00 -0.11 -0.04 0.88 0.67 2qv3A1 ASN 515 H 0.08 0.76 0.41 -0.55 8.53 9.23 2qv3A1 ASN 515 HA 0.07 -0.06 0.54 -0.75 4.76 4.56 2qv3A1 ASN 515 HB2 0.05 -0.05 0.15 -0.04 2.88 2.99 2qv3A1 ASN 515 HB3 0.05 0.27 0.40 -0.04 2.79 3.48 2qv3A1 ASN 515 HD21 0.04 -0.00 0.05 -0.04 7.03 7.08 2qv3A1 ASN 515 HD22 0.05 -0.05 0.15 -0.04 7.74 7.85 2qv3A1 GLU 516 H 0.06 0.23 -0.01 -0.55 8.60 8.34 2qv3A1 GLU 516 HA 0.05 0.25 1.04 -0.75 4.29 4.88 2qv3A1 GLU 516 HB2 0.04 0.02 -0.30 -0.04 2.09 1.80 2qv3A1 GLU 516 HB3 0.03 -0.08 0.16 -0.04 1.99 2.05 2qv3A1 GLU 516 HG2 0.02 -0.01 -0.19 -0.04 2.34 2.12 2qv3A1 GLU 516 HG3 0.04 0.03 0.01 -0.04 2.34 2.38 2qv3A1 LEU 517 H 0.04 0.86 0.40 -0.55 8.37 9.11 2qv3A1 LEU 517 HA 0.04 0.21 1.04 -0.75 4.35 4.88 2qv3A1 LEU 517 HB2 0.09 0.02 0.13 -0.04 1.64 1.84 2qv3A1 LEU 517 HB3 0.04 -0.12 0.23 -0.04 1.64 1.75 2qv3A1 LEU 517 HG 0.16 -0.01 -0.02 -0.04 1.64 1.74 2qv3A1 LEU 517 HD13 0.19 -0.01 -0.09 -0.04 0.93 0.98 2qv3A1 LEU 517 HD23 0.11 0.00 -0.08 -0.04 0.89 0.89 2qv3A1 ILE 518 H 0.01 0.78 0.35 -0.55 8.25 8.85 2qv3A1 ILE 518 HA -0.01 0.32 1.00 -0.75 4.18 4.74 2qv3A1 ILE 518 HB -0.01 -0.08 0.20 -0.04 1.89 1.96 2qv3A1 ILE 518 HG12 -0.00 0.07 -0.15 -0.04 1.49 1.36 2qv3A1 ILE 518 HG13 0.00 -0.06 -0.34 -0.04 1.21 0.78 2qv3A1 ILE 518 HG23 -0.01 0.00 -0.10 -0.04 0.93 0.79 2qv3A1 ILE 518 HD13 -0.00 -0.01 -0.10 -0.04 0.88 0.73 2qv3A1 VAL 519 H -0.01 0.71 0.30 -0.55 8.24 8.68 2qv3A1 VAL 519 HA -0.01 0.04 0.83 -0.75 4.13 4.23 2qv3A1 VAL 519 HB -0.00 -0.04 0.21 -0.04 2.12 2.25 2qv3A1 VAL 519 HG13 -0.04 0.01 -0.09 -0.04 0.97 0.80 2qv3A1 VAL 519 HG23 0.07 -0.00 -0.14 -0.04 0.95 0.84 2qv3A1 LYS 520 H -0.03 0.67 0.35 -0.55 8.42 8.85 2qv3A1 LYS 520 HA -0.01 0.11 0.80 -0.75 4.32 4.47 2qv3A1 LYS 520 HB2 -0.03 0.07 0.18 -0.04 1.87 2.05 2qv3A1 LYS 520 HB3 -0.01 0.01 0.18 -0.04 1.79 1.93 2qv3A1 LYS 520 HG2 -0.01 -0.02 -0.12 -0.04 1.46 1.28 2qv3A1 LYS 520 HG3 -0.02 -0.01 -0.02 -0.04 1.46 1.37 2qv3A1 LYS 520 HD2 -0.01 -0.03 -0.01 -0.04 1.69 1.59 2qv3A1 LYS 520 HD3 -0.00 0.04 0.00 -0.04 1.68 1.68 2qv3A1 LYS 520 HE2 -0.00 0.02 -0.05 -0.04 2.99 2.92 2qv3A1 LYS 520 HE3 -0.01 -0.05 -0.05 -0.04 2.99 2.84 2qv3A1 THR 521 H -0.00 0.14 0.13 -0.55 8.28 7.99 2qv3A1 THR 521 HA -0.02 0.15 0.68 -0.75 4.39 4.45 2qv3A1 THR 521 HB 0.02 -0.11 0.03 -0.04 4.32 4.22 2qv3A1 THR 521 HG23 0.02 0.08 -0.09 -0.04 1.22 1.19 2qv3A1 ASN 522 H 0.00 0.25 -0.02 -0.55 8.53 8.22 2qv3A1 ASN 522 HA -0.03 0.18 0.78 -0.75 4.76 4.93 2qv3A1 ASN 522 HB2 -0.02 0.30 0.15 -0.04 2.88 3.28 2qv3A1 ASN 522 HB3 -0.06 -0.11 0.10 -0.04 2.79 2.68 2qv3A1 ASN 522 HD21 -0.08 0.21 -0.27 -0.04 7.03 6.85 2qv3A1 ASN 522 HD22 -0.01 0.63 0.19 -0.04 7.74 8.51 2qv3A1 GLY 523 H -0.00 0.12 -0.13 -0.55 8.43 7.87 2qv3A1 GLY 523 HA2 -0.00 0.04 0.34 -0.51 4.01 3.88 2qv3A1 GLY 523 HA3 0.00 0.02 0.52 -0.51 4.01 4.04 2qv3A1 VAL 524 H 0.00 0.11 0.23 -0.55 8.24 8.04 2qv3A1 VAL 524 HA -0.00 0.17 0.73 -0.75 4.13 4.27 2qv3A1 VAL 524 HB -0.01 -0.05 0.09 -0.04 2.12 2.10 2qv3A1 VAL 524 HG13 0.01 -0.01 -0.08 -0.04 0.97 0.86 2qv3A1 VAL 524 HG23 -0.01 0.01 0.07 -0.04 0.95 0.97 2qv3A1 SER 525 H 0.01 0.34 -0.01 -0.55 8.46 8.25 2qv3A1 SER 525 HA 0.04 -0.02 0.52 -0.75 4.49 4.27 2qv3A1 SER 525 HB2 0.00 0.33 0.18 -0.04 3.95 4.42 2qv3A1 SER 525 HB3 0.02 -0.04 -0.04 -0.04 3.93 3.84 2qv3A1 VAL 526 H 0.06 0.15 0.19 -0.55 8.24 8.09 2qv3A1 VAL 526 HA 0.06 0.20 0.94 -0.75 4.13 4.58 2qv3A1 VAL 526 HB 0.04 0.08 -0.04 -0.04 2.12 2.17 2qv3A1 VAL 526 HG13 0.05 -0.01 0.04 -0.04 0.97 1.01 2qv3A1 VAL 526 HG23 0.05 -0.00 -0.03 -0.04 0.95 0.93 2qv3A1 GLY 527 H 0.09 0.20 0.13 -0.55 8.43 8.30 2qv3A1 GLY 527 HA2 0.11 0.02 0.27 -0.51 4.01 3.90 2qv3A1 GLY 527 HA3 0.11 0.06 0.25 -0.51 4.01 3.91 2qv3A1 GLU 528 H 0.09 0.14 -0.38 -0.55 8.60 7.90 2qv3A1 GLU 528 HA -0.10 0.10 0.79 -0.75 4.29 4.32 2qv3A1 GLU 528 HB2 -0.09 0.07 -0.02 -0.04 2.09 2.00 2qv3A1 GLU 528 HB3 -0.31 -0.08 0.03 -0.04 1.99 1.59 2qv3A1 GLU 528 HG2 -0.38 0.03 -0.02 -0.04 2.34 1.93 2qv3A1 GLU 528 HG3 -0.03 0.10 -0.24 -0.04 2.34 2.13 2qv3A1 TYR 529 H -0.42 0.17 0.22 -0.55 8.29 7.70 2qv3A1 TYR 529 HA -0.11 0.18 0.67 -0.75 4.56 4.55 2qv3A1 TYR 529 HB2 -0.06 0.20 0.10 -0.04 3.06 3.26 2qv3A1 TYR 529 HB3 0.03 0.15 -0.34 -0.04 2.98 2.78 2qv3A1 TYR 529 HD2 -0.02 0.03 -0.55 -0.04 7.15 6.57 2qv3A1 TYR 529 HE2 -0.21 0.03 -0.14 -0.04 6.85 6.49 2qv3A1 THR 530 H 0.02 0.65 0.38 -0.55 8.28 8.79 2qv3A1 THR 530 HA -0.15 0.09 1.00 -0.75 4.39 4.58 2qv3A1 THR 530 HB -0.01 0.03 0.09 -0.04 4.32 4.38 2qv3A1 THR 530 HG23 0.03 -0.02 -0.12 -0.04 1.22 1.06 2qv3A1 HIS 531 H -0.16 0.94 0.43 -0.55 8.41 9.07 2qv3A1 HIS 531 HA 0.05 0.24 1.04 -0.75 4.63 5.21 2qv3A1 HIS 531 HB2 -0.42 0.02 -0.03 -0.04 3.26 2.79 2qv3A1 HIS 531 HB3 -0.21 -0.12 0.24 -0.04 3.20 3.07 2qv3A1 HIS 531 HD2 0.10 0.21 -0.15 -0.04 6.97 7.08 2qv3A1 HIS 531 HE1 0.06 0.03 -0.06 -0.04 7.75 7.74 2qv3A1 PHE 532 H 0.13 0.65 0.35 -0.55 8.34 8.92 2qv3A1 PHE 532 HA -0.20 0.31 0.99 -0.75 4.62 4.97 2qv3A1 PHE 532 HB2 -0.63 0.03 0.34 -0.04 3.15 2.84 2qv3A1 PHE 532 HB3 0.06 0.05 0.21 -0.04 3.06 3.33 2qv3A1 PHE 532 HD2 -0.25 0.05 -0.07 -0.04 7.28 6.97 2qv3A1 PHE 532 HE2 -0.59 -0.02 -0.11 -0.04 7.38 6.62 2qv3A1 PHE 532 HZ -0.19 -0.02 -0.10 -0.04 7.32 6.97 2qv3A1 SER 533 H -0.29 0.36 0.13 -0.55 8.46 8.11 2qv3A1 SER 533 HA -0.64 0.08 0.08 -0.75 4.49 3.26 2qv3A1 SER 533 HB2 -0.30 0.02 0.04 -0.04 3.95 3.67 2qv3A1 SER 533 HB3 -0.88 -0.01 -0.10 -0.04 3.93 2.90 2qv3A1 GLU 534 H -0.01 0.10 -0.03 -0.55 8.60 8.11 2qv3A1 GLU 534 HA 0.03 0.15 0.79 -0.75 4.29 4.50 2qv3A1 GLU 534 HB2 0.10 0.25 -0.25 -0.04 2.09 2.15 2qv3A1 GLU 534 HB3 0.07 0.07 -0.08 -0.04 1.99 2.02 2qv3A1 GLU 534 HG2 -0.03 -0.18 -0.15 -0.04 2.34 1.94 2qv3A1 GLU 534 HG3 0.04 -0.01 -0.44 -0.04 2.34 1.89 2qv3A1 ASP 535 H 0.07 0.10 0.12 -0.55 8.40 8.15 2qv3A1 ASP 535 HA 0.11 0.27 0.61 -0.75 4.63 4.87 2qv3A1 ASP 535 HB2 0.06 0.03 0.06 -0.04 2.71 2.82 2qv3A1 ASP 535 HB3 0.06 0.01 0.12 -0.04 2.70 2.85 2qv3A1 ILE 536 H 0.14 0.42 0.46 -0.55 8.25 8.72 2qv3A1 ILE 536 HA 0.20 0.30 0.77 -0.75 4.18 4.69 2qv3A1 ILE 536 HB 0.25 -0.03 0.23 -0.04 1.89 2.29 2qv3A1 ILE 536 HG12 0.12 0.10 0.14 -0.04 1.49 1.81 2qv3A1 ILE 536 HG13 0.04 0.03 -0.08 -0.04 1.21 1.15 2qv3A1 ILE 536 HG23 0.57 0.07 0.03 -0.04 0.93 1.56 2qv3A1 ILE 536 HD13 0.02 -0.03 -0.08 -0.04 0.88 0.76 2qv3A1 GLY 537 H 0.06 -0.00 -0.05 -0.55 8.43 7.89 2qv3A1 GLY 537 HA2 0.02 0.03 0.35 -0.51 4.01 3.90 2qv3A1 GLY 537 HA3 0.01 0.11 0.46 -0.51 4.01 4.07 2qv3A1 SER 538 H -0.02 0.14 0.30 -0.55 8.46 8.33 2qv3A1 SER 538 HA -0.04 0.25 1.27 -0.75 4.49 5.22 2qv3A1 SER 538 HB2 -0.03 0.06 0.16 -0.04 3.95 4.10 2qv3A1 SER 538 HB3 -0.02 -0.07 -0.07 -0.04 3.93 3.73 2qv3A1 GLN 539 H -0.07 0.09 0.24 -0.55 8.47 8.18 2qv3A1 GLN 539 HA -0.06 0.22 0.71 -0.75 4.36 4.48 2qv3A1 GLN 539 HB2 -0.06 0.01 0.12 -0.04 2.15 2.19 2qv3A1 GLN 539 HB3 -0.05 0.03 0.13 -0.04 2.02 2.09 2qv3A1 GLN 539 HG2 -0.03 -0.15 -0.02 -0.04 2.40 2.16 2qv3A1 GLN 539 HG3 -0.02 0.04 0.02 -0.04 2.39 2.39 2qv3A1 GLN 539 HE21 -0.02 0.02 -0.06 -0.04 6.97 6.86 2qv3A1 GLN 539 HE22 -0.02 -0.10 -0.18 -0.04 7.69 7.34 2qv3A1 SER 540 H -0.20 0.15 0.08 -0.55 8.46 7.94 2qv3A1 SER 540 HA -0.35 0.23 0.65 -0.75 4.49 4.27 2qv3A1 SER 540 HB2 -0.70 0.02 0.15 -0.04 3.95 3.37 2qv3A1 SER 540 HB3 -2.19 -0.01 0.23 -0.04 3.93 1.91 2qv3A1 ARG 541 H -0.30 0.53 0.41 -0.55 8.46 8.54 2qv3A1 ARG 541 HA -0.01 0.21 0.91 -0.75 4.34 4.70 2qv3A1 ARG 541 HB2 -0.03 0.10 -0.14 -0.04 1.90 1.78 2qv3A1 ARG 541 HB3 -0.03 -0.01 -0.01 -0.04 1.80 1.71 2qv3A1 ARG 541 HG2 0.05 -0.08 -0.34 -0.04 1.67 1.26 2qv3A1 ARG 541 HG3 0.02 0.04 -0.08 -0.04 1.67 1.62 2qv3A1 ARG 541 HD2 0.00 0.02 -0.04 -0.04 3.22 3.16 2qv3A1 ARG 541 HD3 0.03 -0.06 -0.09 -0.04 3.22 3.06 2qv3A1 ILE 542 H 0.11 0.74 0.37 -0.55 8.25 8.91 2qv3A1 ILE 542 HA 0.19 0.28 1.07 -0.75 4.18 4.97 2qv3A1 ILE 542 HB 0.17 -0.03 0.07 -0.04 1.89 2.05 2qv3A1 ILE 542 HG12 0.35 -0.00 -0.07 -0.04 1.49 1.72 2qv3A1 ILE 542 HG13 0.45 -0.06 -0.43 -0.04 1.21 1.13 2qv3A1 ILE 542 HG23 0.12 -0.04 -0.28 -0.04 0.93 0.69 2qv3A1 ILE 542 HD13 0.27 -0.01 -0.11 -0.04 0.88 0.99 2qv3A1 ASN 543 H 0.09 0.55 0.29 -0.55 8.53 8.92 2qv3A1 ASN 543 HA 0.05 -0.06 0.55 -0.75 4.76 4.55 2qv3A1 ASN 543 HB2 0.06 0.24 0.37 -0.04 2.88 3.50 2qv3A1 ASN 543 HB3 0.05 -0.04 0.14 -0.04 2.79 2.89 2qv3A1 ASN 543 HD21 0.04 0.01 -0.06 -0.04 7.03 6.98 2qv3A1 ASN 543 HD22 0.04 -0.04 -0.02 -0.04 7.74 7.68 2qv3A1 THR 544 H 0.06 0.40 0.12 -0.55 8.28 8.30 2qv3A1 THR 544 HA 0.00 0.40 1.00 -0.75 4.39 5.04 2qv3A1 THR 544 HB 0.06 -0.05 0.20 -0.04 4.32 4.48 2qv3A1 THR 544 HG23 0.15 -0.01 -0.16 -0.04 1.22 1.15 2qv3A1 VAL 545 H -0.13 0.64 0.41 -0.55 8.24 8.61 2qv3A1 VAL 545 HA -0.09 0.16 0.99 -0.75 4.13 4.43 2qv3A1 VAL 545 HB -0.74 -0.04 0.25 -0.04 2.12 1.55 2qv3A1 VAL 545 HG13 -0.64 -0.01 -0.16 -0.04 0.97 0.12 2qv3A1 VAL 545 HG23 -0.06 0.01 -0.06 -0.04 0.95 0.79 2qv3A1 ARG 546 H -0.06 0.86 0.30 -0.55 8.46 9.01 2qv3A1 ARG 546 HA -0.05 0.22 0.97 -0.75 4.34 4.74 2qv3A1 ARG 546 HB2 -0.01 -0.07 0.16 -0.04 1.90 1.94 2qv3A1 ARG 546 HB3 -0.01 0.06 -0.01 -0.04 1.80 1.80 2qv3A1 ARG 546 HG2 0.15 0.05 -0.13 -0.04 1.67 1.70 2qv3A1 ARG 546 HG3 0.04 -0.05 -0.31 -0.04 1.67 1.31 2qv3A1 ARG 546 HD2 -0.00 -0.04 -0.08 -0.04 3.22 3.05 2qv3A1 ARG 546 HD3 -0.03 0.03 -0.06 -0.04 3.22 3.12 2qv3A1 LEU 547 H -0.12 0.69 0.20 -0.55 8.37 8.60 2qv3A1 LEU 547 HA -0.02 0.03 0.73 -0.75 4.35 4.33 2qv3A1 LEU 547 HB2 -0.01 0.21 0.37 -0.04 1.64 2.18 2qv3A1 LEU 547 HB3 0.04 0.01 0.02 -0.04 1.64 1.66 2qv3A1 LEU 547 HG 0.08 0.03 -0.04 -0.04 1.64 1.67 2qv3A1 LEU 547 HD13 -0.01 -0.01 -0.10 -0.04 0.93 0.78 2qv3A1 LEU 547 HD23 0.28 -0.00 -0.13 -0.04 0.89 1.00 2qv3A1 GLU 548 H -0.00 0.69 0.29 -0.55 8.60 9.03 2qv3A1 GLU 548 HA 0.01 0.11 0.90 -0.75 4.29 4.55 2qv3A1 GLU 548 HB2 0.01 0.08 0.11 -0.04 2.09 2.25 2qv3A1 GLU 548 HB3 0.03 0.07 0.01 -0.04 1.99 2.06 2qv3A1 GLU 548 HG2 0.00 0.00 -0.04 -0.04 2.34 2.27 2qv3A1 GLU 548 HG3 -0.00 -0.02 -0.14 -0.04 2.34 2.14 2qv3A1 THR 549 H 0.06 0.06 0.08 -0.55 8.28 7.93 2qv3A1 THR 549 HA 0.02 0.19 0.45 -0.75 4.39 4.30 2qv3A1 THR 549 HB 0.18 -0.05 0.09 -0.04 4.32 4.50 2qv3A1 THR 549 HG23 0.40 0.07 -0.04 -0.04 1.22 1.60 2qv3A1 GLY 550 H 0.13 0.45 0.17 -0.55 8.43 8.64 2qv3A1 GLY 550 HA2 0.07 -0.04 0.63 -0.51 4.01 4.17 2qv3A1 GLY 550 HA3 0.11 0.33 0.44 -0.51 4.01 4.38 2qv3A1 THR 551 H 0.01 0.07 0.15 -0.55 8.28 7.96 2qv3A1 THR 551 HA -0.05 0.05 0.62 -0.75 4.39 4.25 2qv3A1 THR 551 HB -0.07 0.04 0.11 -0.04 4.32 4.36 2qv3A1 THR 551 HG23 -0.10 0.02 -0.10 -0.04 1.22 1.01 2qv3A1 ARG 552 H -0.24 0.08 0.15 -0.55 8.46 7.90 2qv3A1 ARG 552 HA -2.21 0.03 0.30 -0.75 4.34 1.71 2qv3A1 ARG 552 HB2 -0.17 0.03 0.14 -0.04 1.90 1.86 2qv3A1 ARG 552 HB3 -0.31 -0.01 0.10 -0.04 1.80 1.54 2qv3A1 ARG 552 HG2 -0.64 0.03 -0.12 -0.04 1.67 0.89 2qv3A1 ARG 552 HG3 -0.47 -0.03 0.06 -0.04 1.67 1.19 2qv3A1 ARG 552 HD2 0.16 0.01 0.02 -0.04 3.22 3.37 2qv3A1 ARG 552 HD3 -0.05 0.00 -0.01 -0.04 3.22 3.12 2qv3A1 SER 553 H -3.42 0.10 0.20 -0.55 8.46 4.80 2qv3A1 SER 553 HA -0.69 -0.03 0.40 -0.75 4.49 3.41 2qv3A1 SER 553 HB2 -0.31 0.29 0.25 -0.04 3.95 4.14 2qv3A1 SER 553 HB3 -0.18 -0.04 0.11 -0.04 3.93 3.79 2qv3A1 ILE 554 H -0.47 0.39 -0.48 -0.55 8.25 7.15 2qv3A1 ILE 554 HA 0.08 0.17 0.88 -0.75 4.18 4.55 2qv3A1 ILE 554 HB 0.03 -0.07 0.09 -0.04 1.89 1.90 2qv3A1 ILE 554 HG12 -0.17 0.10 -0.18 -0.04 1.49 1.20 2qv3A1 ILE 554 HG13 -0.09 -0.04 -0.09 -0.04 1.21 0.94 2qv3A1 ILE 554 HG23 -0.07 0.03 -0.17 -0.04 0.93 0.68 2qv3A1 ILE 554 HD13 -0.03 0.01 -0.00 -0.04 0.88 0.82 2qv3A1 PHE 555 H 0.27 0.19 0.00 -0.55 8.34 8.25 2qv3A1 PHE 555 HA 0.23 0.25 0.58 -0.75 4.62 4.93 2qv3A1 PHE 555 HB2 0.13 -0.02 0.13 -0.04 3.15 3.35 2qv3A1 PHE 555 HB3 0.37 0.02 0.06 -0.04 3.06 3.47 2qv3A1 PHE 555 HD2 0.22 -0.01 -0.24 -0.04 7.28 7.20 2qv3A1 PHE 555 HE2 0.15 0.00 -0.03 -0.04 7.38 7.47 2qv3A1 PHE 555 HZ 0.07 -0.04 -0.05 -0.04 7.32 7.26 2qv3A1 SER 556 H 0.08 0.21 0.03 -0.55 8.46 8.24 2qv3A1 SER 556 HA 0.14 0.16 0.57 -0.75 4.49 4.60 2qv3A1 SER 556 HB2 0.04 0.28 0.12 -0.04 3.95 4.35 2qv3A1 SER 556 HB3 0.04 -0.03 0.07 -0.04 3.93 3.97 2qv3A1 GLY 557 H 0.16 0.35 -0.35 -0.55 8.43 8.05 2qv3A1 GLY 557 HA2 0.02 0.25 0.69 -0.51 4.01 4.46 2qv3A1 GLY 557 HA3 -0.02 -0.02 0.44 -0.51 4.01 3.89 2qv3A1 GLY 558 H -0.17 0.22 0.34 -0.55 8.43 8.28 2qv3A1 GLY 558 HA2 -0.32 0.06 0.54 -0.51 4.01 3.78 2qv3A1 GLY 558 HA3 -1.44 0.08 0.65 -0.51 4.01 2.80 2qv3A1 VAL 559 H -0.31 0.54 0.34 -0.55 8.24 8.25 2qv3A1 VAL 559 HA -0.06 0.37 0.90 -0.75 4.13 4.58 2qv3A1 VAL 559 HB -0.31 -0.10 0.16 -0.04 2.12 1.83 2qv3A1 VAL 559 HG13 -0.55 0.01 -0.15 -0.04 0.97 0.24 2qv3A1 VAL 559 HG23 0.11 0.01 -0.03 -0.04 0.95 1.00 2qv3A1 LYS 560 H 0.04 0.65 0.41 -0.55 8.42 8.96 2qv3A1 LYS 560 HA 0.02 0.17 0.93 -0.75 4.32 4.69 2qv3A1 LYS 560 HB2 -0.01 -0.02 -0.16 -0.04 1.87 1.64 2qv3A1 LYS 560 HB3 0.19 -0.04 0.06 -0.04 1.79 1.96 2qv3A1 LYS 560 HG2 -0.21 -0.02 -0.07 -0.04 1.46 1.12 2qv3A1 LYS 560 HG3 -0.04 0.01 -0.14 -0.04 1.46 1.25 2qv3A1 LYS 560 HD2 0.05 0.02 0.18 -0.04 1.69 1.91 2qv3A1 LYS 560 HD3 -0.04 -0.06 0.07 -0.04 1.68 1.61 2qv3A1 LYS 560 HE2 -0.06 -0.02 -0.04 -0.04 2.99 2.82 2qv3A1 LYS 560 HE3 0.03 0.16 -0.03 -0.04 2.99 3.11 2qv3A1 PHE 561 H 0.19 0.36 0.22 -0.55 8.34 8.56 2qv3A1 PHE 561 HA 0.19 0.18 1.01 -0.75 4.62 5.24 2qv3A1 PHE 561 HB2 -0.02 -0.08 0.06 -0.04 3.15 3.06 2qv3A1 PHE 561 HB3 0.05 0.01 -0.09 -0.04 3.06 2.99 2qv3A1 PHE 561 HD2 -0.13 0.14 -0.06 -0.04 7.28 7.19 2qv3A1 PHE 561 HE2 -1.00 -0.01 -0.14 -0.04 7.38 6.19 2qv3A1 PHE 561 HZ -0.38 -0.01 -0.12 -0.04 7.32 6.77 2qv3A1 LYS 562 H 0.21 0.87 0.26 -0.55 8.42 9.20 2qv3A1 LYS 562 HA 0.22 0.03 0.55 -0.75 4.32 4.36 2qv3A1 LYS 562 HB2 0.11 -0.04 0.05 -0.04 1.87 1.95 2qv3A1 LYS 562 HB3 0.11 0.05 -0.16 -0.04 1.79 1.75 2qv3A1 LYS 562 HG2 0.10 -0.02 -0.20 -0.04 1.46 1.30 2qv3A1 LYS 562 HG3 0.13 -0.03 -0.02 -0.04 1.46 1.49 2qv3A1 LYS 562 HD2 0.05 0.18 -0.01 -0.04 1.69 1.87 2qv3A1 LYS 562 HD3 0.07 -0.10 -0.35 -0.04 1.68 1.26 2qv3A1 LYS 562 HE2 0.06 -0.07 -0.12 -0.04 2.99 2.82 2qv3A1 LYS 562 HE3 0.06 -0.01 -0.09 -0.04 2.99 2.91 2qv3A1 SER 563 H 0.20 0.26 -0.05 -0.55 8.46 8.33 2qv3A1 SER 563 HA 0.09 0.28 0.35 -0.75 4.49 4.46 2qv3A1 SER 563 HB2 0.06 0.01 0.16 -0.04 3.95 4.13 2qv3A1 SER 563 HB3 0.08 0.28 -0.17 -0.04 3.93 4.07 2qv3A1 GLY 564 H 0.04 0.54 0.34 -0.55 8.43 8.81 2qv3A1 GLY 564 HA2 0.04 -0.13 0.52 -0.51 4.01 3.94 2qv3A1 GLY 564 HA3 0.03 0.09 0.41 -0.51 4.01 4.03 2qv3A1 GLU 565 H 0.00 0.55 0.26 -0.55 8.60 8.87 2qv3A1 GLU 565 HA -0.00 0.10 0.98 -0.75 4.29 4.61 2qv3A1 GLU 565 HB2 0.00 -0.02 0.02 -0.04 2.09 2.05 2qv3A1 GLU 565 HB3 -0.01 0.02 -0.05 -0.04 1.99 1.91 2qv3A1 GLU 565 HG2 -0.01 -0.02 -0.03 -0.04 2.34 2.24 2qv3A1 GLU 565 HG3 -0.02 0.06 -0.18 -0.04 2.34 2.16 2qv3A1 LYS 566 H -0.03 0.48 0.31 -0.55 8.42 8.63 2qv3A1 LYS 566 HA -0.03 0.34 0.88 -0.75 4.32 4.75 2qv3A1 LYS 566 HB2 -0.03 -0.02 -0.21 -0.04 1.87 1.56 2qv3A1 LYS 566 HB3 -0.04 0.07 0.13 -0.04 1.79 1.91 2qv3A1 LYS 566 HG2 -0.04 0.02 -0.24 -0.04 1.46 1.16 2qv3A1 LYS 566 HG3 -0.04 -0.04 -0.05 -0.04 1.46 1.29 2qv3A1 LYS 566 HD2 -0.03 -0.05 -0.04 -0.04 1.69 1.52 2qv3A1 LYS 566 HD3 -0.04 0.12 -0.06 -0.04 1.68 1.66 2qv3A1 LYS 566 HE2 -0.04 -0.01 -0.14 -0.04 2.99 2.76 2qv3A1 LYS 566 HE3 -0.04 -0.03 -0.10 -0.04 2.99 2.77 2qv3A1 LEU 567 H -0.04 0.58 0.32 -0.55 8.37 8.69 2qv3A1 LEU 567 HA -0.07 0.26 0.75 -0.75 4.35 4.53 2qv3A1 LEU 567 HB2 -0.13 -0.04 -0.07 -0.04 1.64 1.36 2qv3A1 LEU 567 HB3 -0.03 -0.05 0.10 -0.04 1.64 1.62 2qv3A1 LEU 567 HG 0.08 0.02 -0.40 -0.04 1.64 1.30 2qv3A1 LEU 567 HD13 0.05 0.04 -0.20 -0.04 0.93 0.78 2qv3A1 LEU 567 HD23 0.01 -0.02 -0.14 -0.04 0.89 0.70 2qv3A1 VAL 568 H -0.04 0.54 0.21 -0.55 8.24 8.41 2qv3A1 VAL 568 HA -0.00 0.20 1.10 -0.75 4.13 4.68 2qv3A1 VAL 568 HB -0.01 0.02 0.14 -0.04 2.12 2.23 2qv3A1 VAL 568 HG13 -0.00 -0.02 -0.14 -0.04 0.97 0.77 2qv3A1 VAL 568 HG23 -0.03 0.00 -0.10 -0.04 0.95 0.78 2qv3A1 ILE 569 H 0.03 0.84 0.40 -0.55 8.25 8.98 2qv3A1 ILE 569 HA 0.08 0.37 1.04 -0.75 4.18 4.91 2qv3A1 ILE 569 HB 0.11 -0.00 0.09 -0.04 1.89 2.06 2qv3A1 ILE 569 HG12 0.17 0.02 -0.12 -0.04 1.49 1.53 2qv3A1 ILE 569 HG13 0.14 -0.05 -0.46 -0.04 1.21 0.80 2qv3A1 ILE 569 HG23 0.14 -0.02 -0.22 -0.04 0.93 0.79 2qv3A1 ILE 569 HD13 0.30 -0.01 -0.12 -0.04 0.88 1.00 2qv3A1 ASP 570 H 0.04 0.42 0.34 -0.55 8.40 8.66 2qv3A1 ASP 570 HA 0.02 -0.10 0.91 -0.75 4.63 4.70 2qv3A1 ASP 570 HB2 0.03 0.25 0.33 -0.04 2.71 3.28 2qv3A1 ASP 570 HB3 0.02 -0.05 0.11 -0.04 2.70 2.74 2qv3A1 GLU 571 H 0.00 0.68 0.43 -0.55 8.60 9.17 2qv3A1 GLU 571 HA -0.10 0.19 1.07 -0.75 4.29 4.69 2qv3A1 GLU 571 HB2 -0.01 0.00 0.21 -0.04 2.09 2.25 2qv3A1 GLU 571 HB3 -0.28 0.01 0.03 -0.04 1.99 1.71 2qv3A1 GLU 571 HG2 0.00 0.01 -0.04 -0.04 2.34 2.28 2qv3A1 GLU 571 HG3 0.02 -0.05 -0.21 -0.04 2.34 2.06 2qv3A1 PHE 572 H -0.27 0.62 0.30 -0.55 8.34 8.43 2qv3A1 PHE 572 HA -0.22 0.11 0.98 -0.75 4.62 4.74 2qv3A1 PHE 572 HB2 -0.05 -0.02 -0.13 -0.04 3.15 2.91 2qv3A1 PHE 572 HB3 0.01 0.00 0.26 -0.04 3.06 3.29 2qv3A1 PHE 572 HD2 -0.24 -0.02 -0.31 -0.04 7.28 6.67 2qv3A1 PHE 572 HE2 -1.03 -0.03 -0.16 -0.04 7.38 6.12 2qv3A1 PHE 572 HZ -0.19 -0.03 -0.09 -0.04 7.32 6.97 2qv3A1 TYR 573 H -0.29 0.81 0.37 -0.55 8.29 8.63 2qv3A1 TYR 573 HA -0.21 0.38 1.01 -0.75 4.56 4.99 2qv3A1 TYR 573 HB2 -0.14 -0.05 0.22 -0.04 3.06 3.06 2qv3A1 TYR 573 HB3 -0.16 -0.01 -0.04 -0.04 2.98 2.72 2qv3A1 TYR 573 HD2 -0.12 0.08 -0.19 -0.04 7.15 6.88 2qv3A1 TYR 573 HE2 -0.04 -0.01 -0.12 -0.04 6.85 6.64 2qv3A1 TYR 574 H -0.53 0.48 0.30 -0.55 8.29 7.98 2qv3A1 TYR 574 HA 0.02 0.11 0.79 -0.75 4.56 4.72 2qv3A1 TYR 574 HB2 0.05 0.03 -0.03 -0.04 3.06 3.07 2qv3A1 TYR 574 HB3 0.21 -0.01 -0.10 -0.04 2.98 3.04 2qv3A1 TYR 574 HD2 -0.47 0.01 -0.26 -0.04 7.15 6.39 2qv3A1 TYR 574 HE2 -0.30 0.05 -0.21 -0.04 6.85 6.34 2qv3A1 SER 575 H 0.11 0.32 0.15 -0.55 8.46 8.49 2qv3A1 SER 575 HA -0.08 0.08 0.75 -0.75 4.49 4.49 2qv3A1 SER 575 HB2 -0.02 0.04 -0.56 -0.04 3.95 3.38 2qv3A1 SER 575 HB3 -0.07 0.03 -0.15 -0.04 3.93 3.69 2qv3A1 PRO 576 HA -0.67 0.11 0.03 -0.51 4.44 3.40 2qv3A1 PRO 576 HB2 -3.20 -0.04 0.01 -0.04 2.28 -1.00 2qv3A1 PRO 576 HB3 -1.46 0.11 0.09 -0.04 2.02 0.72 2qv3A1 PRO 576 HG2 -1.46 -0.01 0.02 -0.04 2.03 0.55 2qv3A1 PRO 576 HG3 -2.87 0.08 -0.05 -0.04 2.03 -0.86 2qv3A1 PRO 576 HD2 -0.41 0.04 0.20 -0.04 3.68 3.47 2qv3A1 PRO 576 HD3 -0.61 0.15 0.16 -0.04 3.65 3.31 2qv3A1 TRP 577 H -0.67 0.78 0.52 -0.55 7.97 8.06 2qv3A1 TRP 577 HA -1.27 0.14 0.49 -0.75 4.62 3.23 2qv3A1 TRP 577 HB2 -0.25 -0.15 0.04 -0.04 3.23 2.83 2qv3A1 TRP 577 HB3 -0.39 0.38 0.14 -0.04 3.23 3.32 2qv3A1 TRP 577 HD1 -0.25 0.18 -0.25 -0.04 7.22 6.85 2qv3A1 TRP 577 HE1 -0.78 0.03 -0.05 -0.04 10.20 9.37 2qv3A1 TRP 577 HE3 -0.82 0.27 0.08 -0.04 7.59 7.07 2qv3A1 TRP 577 HZ2 0.00 0.05 0.07 -0.04 7.44 7.52 2qv3A1 TRP 577 HZ3 0.01 0.12 0.06 -0.04 7.13 7.28 2qv3A1 TRP 577 HH2 0.03 0.08 0.08 -0.04 7.19 7.33 2qv3A1 ASN 578 H 0.13 0.24 0.23 -0.55 8.53 8.59 2qv3A1 ASN 578 HA 0.15 0.25 0.76 -0.75 4.76 5.17 2qv3A1 ASN 578 HB2 0.03 0.17 -0.31 -0.04 2.88 2.73 2qv3A1 ASN 578 HB3 0.07 -0.02 -0.12 -0.04 2.79 2.67 2qv3A1 ASN 578 HD21 -0.01 0.04 -0.14 -0.04 7.03 6.87 2qv3A1 ASN 578 HD22 0.01 0.65 0.04 -0.04 7.74 8.40 2qv3A1 TYR 579 H -0.11 0.24 0.42 -0.55 8.29 8.29 2qv3A1 TYR 579 HA 0.19 0.18 1.01 -0.75 4.56 5.19 2qv3A1 TYR 579 HB2 0.03 0.10 0.12 -0.04 3.06 3.27 2qv3A1 TYR 579 HB3 0.12 -0.00 -0.16 -0.04 2.98 2.90 2qv3A1 TYR 579 HD2 0.13 -0.02 -0.22 -0.04 7.15 7.00 2qv3A1 TYR 579 HE2 -0.02 0.10 -0.31 -0.04 6.85 6.58 2qv3A1 PHE 580 H 0.39 0.68 0.36 -0.55 8.34 9.21 2qv3A1 PHE 580 HA 0.17 0.06 0.95 -0.75 4.62 5.04 2qv3A1 PHE 580 HB2 0.38 0.00 -0.10 -0.04 3.15 3.39 2qv3A1 PHE 580 HB3 0.32 -0.02 0.22 -0.04 3.06 3.53 2qv3A1 PHE 580 HD2 0.05 -0.01 -0.05 -0.04 7.28 7.23 2qv3A1 PHE 580 HE2 0.25 0.00 -0.10 -0.04 7.38 7.50 2qv3A1 PHE 580 HZ 0.31 0.01 -0.12 -0.04 7.32 7.48 2qv3A1 ASP 581 H 0.07 0.89 0.30 -0.55 8.40 9.12 2qv3A1 ASP 581 HA -0.08 0.05 0.96 -0.75 4.63 4.80 2qv3A1 ASP 581 HB2 -0.03 0.01 0.05 -0.04 2.71 2.70 2qv3A1 ASP 581 HB3 0.03 0.06 0.32 -0.04 2.70 3.07 2qv3A1 ALA 582 H -0.24 0.87 0.29 -0.55 8.40 8.77 2qv3A1 ALA 582 HA 0.05 0.14 0.94 -0.75 4.34 4.71 2qv3A1 ALA 582 HB3 -0.06 0.03 0.06 -0.04 1.41 1.39 2qv3A1 ARG 583 H -0.04 0.12 -0.36 -0.55 8.46 7.63 2qv3A1 ARG 583 HA 0.01 0.02 -0.01 -0.75 4.34 3.60 2qv3A1 ARG 583 HB2 -0.03 0.01 -0.05 -0.04 1.90 1.80 2qv3A1 ARG 583 HB3 -0.01 0.06 -0.08 -0.04 1.80 1.73 2qv3A1 ARG 583 HG2 -0.02 0.17 -0.26 -0.04 1.67 1.52 2qv3A1 ARG 583 HG3 -0.07 -0.14 -0.30 -0.04 1.67 1.12 2qv3A1 ARG 583 HD2 -0.04 0.04 -0.05 -0.04 3.22 3.12 2qv3A1 ARG 583 HD3 -0.06 0.00 -0.05 -0.04 3.22 3.07 2qv3A1 ASN 584 H 0.05 0.08 -0.42 -0.55 8.53 7.69 2qv3A1 ASN 584 HA 0.03 0.13 0.49 -0.75 4.76 4.66 2qv3A1 ASN 584 HB2 0.12 0.07 -0.27 -0.04 2.88 2.76 2qv3A1 ASN 584 HB3 0.08 0.05 -0.06 -0.04 2.79 2.82 2qv3A1 ASN 584 HD21 0.05 -0.12 0.01 -0.04 7.03 6.92 2qv3A1 ASN 584 HD22 0.10 0.31 0.12 -0.04 7.74 8.24 2qv3A1 ILE 585 H 0.00 0.38 -0.49 -0.55 8.25 7.59 2qv3A1 ILE 585 HA -0.02 0.11 0.69 -0.75 4.18 4.21 2qv3A1 ILE 585 HB -0.07 0.09 -0.03 -0.04 1.89 1.85 2qv3A1 ILE 585 HG12 -0.31 -0.08 -0.12 -0.04 1.49 0.95 2qv3A1 ILE 585 HG13 -0.69 0.01 -0.13 -0.04 1.21 0.36 2qv3A1 ILE 585 HG23 -0.09 -0.03 -0.41 -0.04 0.93 0.36 2qv3A1 ILE 585 HD13 -0.07 -0.01 -0.38 -0.04 0.88 0.37 2qv3A1 LYS 586 H -0.00 0.47 0.11 -0.55 8.42 8.45 2qv3A1 LYS 586 HA 0.01 -0.00 0.22 -0.75 4.32 3.80 2qv3A1 LYS 586 HB2 0.00 0.03 0.25 -0.04 1.87 2.11 2qv3A1 LYS 586 HB3 -0.01 0.19 0.32 -0.04 1.79 2.25 2qv3A1 LYS 586 HG2 -0.01 -0.02 -0.07 -0.04 1.46 1.32 2qv3A1 LYS 586 HG3 -0.00 -0.05 0.09 -0.04 1.46 1.46 2qv3A1 LYS 586 HD2 -0.00 0.00 0.07 -0.04 1.69 1.73 2qv3A1 LYS 586 HD3 -0.01 0.01 0.06 -0.04 1.68 1.70 2qv3A1 LYS 586 HE2 -0.01 -0.01 0.02 -0.04 2.99 2.96 2qv3A1 LYS 586 HE3 -0.01 -0.01 0.02 -0.04 2.99 2.95 2qv3A1 ASN 587 H -0.01 0.30 -0.14 -0.55 8.53 8.13 2qv3A1 ASN 587 HA -0.01 0.17 0.99 -0.75 4.76 5.16 2qv3A1 ASN 587 HB2 -0.03 -0.01 0.16 -0.04 2.88 2.97 2qv3A1 ASN 587 HB3 -0.04 -0.01 -0.05 -0.04 2.79 2.65 2qv3A1 ASN 587 HD21 -0.02 -0.06 -0.02 -0.04 7.03 6.89 2qv3A1 ASN 587 HD22 -0.02 0.31 0.11 -0.04 7.74 8.10 2qv3A1 VAL 588 H -0.01 0.65 0.30 -0.55 8.24 8.63 2qv3A1 VAL 588 HA -0.00 0.26 0.96 -0.75 4.13 4.59 2qv3A1 VAL 588 HB 0.07 -0.00 0.15 -0.04 2.12 2.30 2qv3A1 VAL 588 HG13 0.11 -0.01 -0.16 -0.04 0.97 0.87 2qv3A1 VAL 588 HG23 0.18 -0.01 -0.09 -0.04 0.95 0.99 2qv3A1 GLU 589 H -0.03 0.64 0.35 -0.55 8.60 9.01 2qv3A1 GLU 589 HA -0.11 0.28 1.10 -0.75 4.29 4.81 2qv3A1 GLU 589 HB2 -0.07 -0.02 -0.08 -0.04 2.09 1.87 2qv3A1 GLU 589 HB3 -0.04 -0.02 0.08 -0.04 1.99 1.96 2qv3A1 GLU 589 HG2 -0.05 -0.02 -0.40 -0.04 2.34 1.83 2qv3A1 GLU 589 HG3 -0.08 0.09 -0.04 -0.04 2.34 2.26 2qv3A1 ILE 590 H -0.12 0.66 0.35 -0.55 8.25 8.58 2qv3A1 ILE 590 HA -0.01 0.37 0.98 -0.75 4.18 4.77 2qv3A1 ILE 590 HB -0.10 -0.04 0.15 -0.04 1.89 1.86 2qv3A1 ILE 590 HG12 -0.26 0.00 -0.11 -0.04 1.49 1.09 2qv3A1 ILE 590 HG13 -0.26 -0.01 -0.09 -0.04 1.21 0.80 2qv3A1 ILE 590 HG23 0.05 -0.02 -0.26 -0.04 0.93 0.66 2qv3A1 ILE 590 HD13 -0.03 0.01 -0.13 -0.04 0.88 0.69 2qv3A1 THR 591 H 0.00 0.55 0.41 -0.55 8.28 8.69 2qv3A1 THR 591 HA -0.02 0.06 0.59 -0.75 4.39 4.27 2qv3A1 THR 591 HB -0.01 0.00 0.11 -0.04 4.32 4.38 2qv3A1 THR 591 HG23 -0.01 0.03 -0.11 -0.04 1.22 1.09 2qv3A1 ARG 592 H 0.01 0.12 0.08 -0.55 8.46 8.12 2qv3A1 ARG 592 HA 0.01 0.21 0.89 -0.75 4.34 4.71 2qv3A1 ARG 592 HB2 0.01 -0.11 -0.13 -0.04 1.90 1.63 2qv3A1 ARG 592 HB3 0.01 0.06 0.10 -0.04 1.80 1.94 2qv3A1 ARG 592 HG2 0.03 -0.05 -0.05 -0.04 1.67 1.56 2qv3A1 ARG 592 HG3 0.02 0.05 0.05 -0.04 1.67 1.75 2qv3A1 ARG 592 HD2 0.02 -0.01 -0.02 -0.04 3.22 3.16 2qv3A1 ARG 592 HD3 0.02 0.01 -0.08 -0.04 3.22 3.13 2qv3A1 LYS 593 H 0.01 0.44 0.41 -0.55 8.42 8.73 2qv3A1 LYS 593 HA 0.05 0.30 1.21 -0.75 4.32 5.13 2qv3A1 LYS 593 HB2 0.03 0.04 -0.26 -0.04 1.87 1.64 2qv3A1 LYS 593 HB3 -0.07 -0.10 0.10 -0.04 1.79 1.67 2qv3A1 LYS 593 HG2 -0.03 -0.05 -0.17 -0.04 1.46 1.17 2qv3A1 LYS 593 HG3 0.04 0.07 0.03 -0.04 1.46 1.57 2qv3A1 LYS 593 HD2 0.07 0.05 -0.03 -0.04 1.69 1.74 2qv3A1 LYS 593 HD3 0.16 -0.03 -0.06 -0.04 1.68 1.71 2qv3A1 LYS 593 HE2 0.09 -0.01 -0.05 -0.04 2.99 2.98 2qv3A1 LYS 593 HE3 0.14 -0.02 -0.08 -0.04 2.99 2.99 2qv3A1 PHE 594 H 0.16 0.77 0.42 -0.55 8.34 9.13 2qv3A1 PHE 594 HA -0.01 0.25 1.07 -0.75 4.62 5.18 2qv3A1 PHE 594 HB2 -0.09 -0.01 -0.04 -0.04 3.15 2.97 2qv3A1 PHE 594 HB3 -0.02 -0.03 0.26 -0.04 3.06 3.23 2qv3A1 PHE 594 HD2 -0.17 -0.05 -0.02 -0.04 7.28 6.99 2qv3A1 PHE 594 HE2 -0.36 0.00 -0.10 -0.04 7.38 6.89 2qv3A1 PHE 594 HZ -0.14 -0.02 -0.13 -0.04 7.32 6.99 2qv3A1 ALA 595 H -0.36 0.64 0.40 -0.55 8.40 8.54 2qv3A1 ALA 595 HA -0.06 0.11 0.95 -0.75 4.34 4.58 2qv3A1 ALA 595 HB3 0.03 0.02 -0.11 -0.04 1.41 1.30 2qv3A1 SER 596 H -0.29 0.12 0.15 -0.55 8.46 7.89 2qv3A1 SER 596 HA -1.09 0.18 0.72 -0.75 4.49 3.54 2qv3A1 SER 596 HB2 -0.13 0.04 0.04 -0.04 3.95 3.86 2qv3A1 SER 596 HB3 -0.11 0.01 -0.06 -0.04 3.93 3.72 2qv3A1 SER 597 H -0.20 0.60 0.26 -0.55 8.46 8.59 2qv3A1 SER 597 HA -0.16 0.09 0.49 -0.75 4.49 4.15 2qv3A1 SER 597 HB2 -0.09 -0.03 0.08 -0.04 3.95 3.88 2qv3A1 SER 597 HB3 -0.05 0.05 -0.09 -0.04 3.93 3.80 2qv3A1 THR 598 H -0.07 0.01 -0.48 -0.55 8.28 7.19 2qv3A1 THR 598 HA -0.04 0.21 0.68 -0.75 4.39 4.48 2qv3A1 THR 598 HB 0.01 -0.04 0.04 -0.04 4.32 4.28 2qv3A1 THR 598 HG23 0.05 0.01 -0.16 -0.04 1.22 1.07 2qv3A1 PRO 599 HA -0.01 0.02 0.19 -0.51 4.44 4.13 2qv3A1 PRO 599 HB2 0.00 0.04 -0.04 -0.04 2.28 2.24 2qv3A1 PRO 599 HB3 -0.01 -0.00 0.07 -0.04 2.02 2.04 2qv3A1 PRO 599 HG2 -0.03 0.01 -0.02 -0.04 2.03 1.95 2qv3A1 PRO 599 HG3 -0.03 0.07 -0.01 -0.04 2.03 2.03 2qv3A1 PRO 599 HD2 -0.06 0.10 -0.02 -0.04 3.68 3.65 2qv3A1 PRO 599 HD3 -0.08 0.34 -0.24 -0.04 3.65 3.63 2qv3A1 GLU 600 H -0.02 0.06 -0.37 -0.55 8.60 7.72 2qv3A1 GLU 600 HA -0.00 0.08 0.47 -0.75 4.29 4.09 2qv3A1 GLU 600 HB2 -0.02 0.04 -0.12 -0.04 2.09 1.96 2qv3A1 GLU 600 HB3 -0.01 0.00 0.06 -0.04 1.99 1.99 2qv3A1 GLU 600 HG2 -0.02 0.02 -0.02 -0.04 2.34 2.28 2qv3A1 GLU 600 HG3 -0.02 -0.03 -0.01 -0.04 2.34 2.23 2qv3A1 ASN 601 H -0.02 0.16 -0.29 -0.55 8.53 7.84 2qv3A1 ASN 601 HA -0.03 0.17 0.45 -0.75 4.76 4.60 2qv3A1 ASN 601 HB2 -0.05 -0.07 -0.18 -0.04 2.88 2.54 2qv3A1 ASN 601 HB3 -0.07 -0.05 0.16 -0.04 2.79 2.79 2qv3A1 ASN 601 HD21 -0.05 -0.03 0.01 -0.04 7.03 6.91 2qv3A1 ASN 601 HD22 -0.10 -0.06 -0.00 -0.04 7.74 7.54 2qv3A1 PRO 602 HA 0.02 0.02 0.44 -0.51 4.44 4.41 2qv3A1 PRO 602 HB2 0.03 -0.02 -0.06 -0.04 2.28 2.20 2qv3A1 PRO 602 HB3 0.05 -0.07 0.01 -0.04 2.02 1.96 2qv3A1 PRO 602 HG2 0.11 -0.01 -0.02 -0.04 2.03 2.07 2qv3A1 PRO 602 HG3 0.11 0.01 -0.01 -0.04 2.03 2.11 2qv3A1 PRO 602 HD2 -0.01 0.12 -0.01 -0.04 3.68 3.74 2qv3A1 PRO 602 HD3 0.01 0.24 -0.19 -0.04 3.65 3.67 2qv3A1 TRP 603 H -0.22 0.24 0.19 -0.55 7.97 7.63 2qv3A1 TRP 603 HA -0.86 0.11 0.70 -0.75 4.62 3.80 2qv3A1 TRP 603 HB2 -0.13 -0.07 0.07 -0.04 3.23 3.07 2qv3A1 TRP 603 HB3 -0.25 0.20 -0.34 -0.04 3.23 2.79 2qv3A1 TRP 603 HD1 -0.12 0.06 0.03 -0.04 7.22 7.14 2qv3A1 TRP 603 HE1 -0.03 -0.02 0.00 -0.04 10.20 10.12 2qv3A1 TRP 603 HE3 0.17 -0.02 -0.05 -0.04 7.59 7.66 2qv3A1 TRP 603 HZ2 0.14 0.01 -0.02 -0.04 7.44 7.53 2qv3A1 TRP 603 HZ3 0.44 -0.03 -0.01 -0.04 7.13 7.49 2qv3A1 TRP 603 HH2 0.34 0.01 -0.02 -0.04 7.19 7.48 2qv3A1 GLY 604 H 0.23 0.11 0.14 -0.55 8.43 8.36 2qv3A1 GLY 604 HA2 -0.01 0.03 0.35 -0.51 4.01 3.88 2qv3A1 GLY 604 HA3 -1.05 -0.00 0.41 -0.51 4.01 2.86 2qv3A1 THR 605 H -1.68 0.12 0.24 -0.55 8.28 6.42 2qv3A1 THR 605 HA -0.17 0.27 0.88 -0.75 4.39 4.62 2qv3A1 THR 605 HB 0.09 -0.07 0.14 -0.04 4.32 4.44 2qv3A1 THR 605 HG23 0.07 0.01 -0.14 -0.04 1.22 1.12 2qv3A1 SER 606 H -0.14 0.55 0.28 -0.55 8.46 8.61 2qv3A1 SER 606 HA 0.07 0.13 0.95 -0.75 4.49 4.89 2qv3A1 SER 606 HB2 -0.04 -0.04 -0.27 -0.04 3.95 3.56 2qv3A1 SER 606 HB3 -0.16 -0.05 0.08 -0.04 3.93 3.76 2qv3A1 LYS 607 H 0.24 0.49 0.35 -0.55 8.42 8.95 2qv3A1 LYS 607 HA -0.02 0.31 1.09 -0.75 4.32 4.94 2qv3A1 LYS 607 HB2 -0.08 -0.03 0.15 -0.04 1.87 1.87 2qv3A1 LYS 607 HB3 -0.13 -0.00 -0.09 -0.04 1.79 1.53 2qv3A1 LYS 607 HG2 -0.20 0.05 -0.07 -0.04 1.46 1.21 2qv3A1 LYS 607 HG3 -0.34 -0.04 -0.21 -0.04 1.46 0.83 2qv3A1 LYS 607 HD2 -1.03 -0.01 -0.07 -0.04 1.69 0.54 2qv3A1 LYS 607 HD3 -0.40 -0.02 -0.08 -0.04 1.68 1.14 2qv3A1 LYS 607 HE2 -0.26 0.01 -0.07 -0.04 2.99 2.63 2qv3A1 LYS 607 HE3 -0.44 0.00 -0.08 -0.04 2.99 2.43 2qv3A1 LEU 608 H 0.01 0.85 0.35 -0.55 8.37 9.04 2qv3A1 LEU 608 HA 0.10 0.13 0.92 -0.75 4.35 4.74 2qv3A1 LEU 608 HB2 0.20 0.01 0.02 -0.04 1.64 1.83 2qv3A1 LEU 608 HB3 0.28 0.01 -0.03 -0.04 1.64 1.86 2qv3A1 LEU 608 HG 0.07 -0.18 -0.54 -0.04 1.64 0.95 2qv3A1 LEU 608 HD13 -0.26 -0.00 -0.20 -0.04 0.93 0.43 2qv3A1 LEU 608 HD23 0.34 -0.00 -0.18 -0.04 0.89 1.01 2qv3A1 MET 609 H -0.29 0.61 0.44 -0.55 8.47 8.67 2qv3A1 MET 609 HA -0.14 0.34 1.16 -0.75 4.52 5.12 2qv3A1 MET 609 HB2 -0.15 -0.18 0.18 -0.04 2.15 1.96 2qv3A1 MET 609 HB3 -0.11 0.04 0.03 -0.04 2.03 1.95 2qv3A1 MET 609 HG2 -0.09 0.07 -0.10 -0.04 2.63 2.47 2qv3A1 MET 609 HG3 -0.10 -0.09 -0.55 -0.04 2.56 1.79 2qv3A1 MET 609 HE3 -0.21 0.00 -0.19 -0.04 2.10 1.67 2qv3A1 PHE 610 H 0.03 0.67 0.34 -0.55 8.34 8.82 2qv3A1 PHE 610 HA 0.03 0.10 0.62 -0.75 4.62 4.62 2qv3A1 PHE 610 HB2 -0.04 0.03 -0.13 -0.04 3.15 2.97 2qv3A1 PHE 610 HB3 -0.02 0.11 -0.27 -0.04 3.06 2.84 2qv3A1 PHE 610 HD2 -0.02 0.08 -0.15 -0.04 7.28 7.15 2qv3A1 PHE 610 HE2 0.03 -0.02 -0.15 -0.04 7.38 7.21 2qv3A1 PHE 610 HZ -0.30 -0.03 -0.11 -0.04 7.32 6.85 2qv3A1 ASN 611 H 0.13 0.40 0.02 -0.55 8.53 8.52 2qv3A1 ASN 611 HA 0.04 -0.03 0.75 -0.75 4.76 4.77 2qv3A1 ASN 611 HB2 0.03 0.29 0.18 -0.04 2.88 3.34 2qv3A1 ASN 611 HB3 0.04 0.22 0.28 -0.04 2.79 3.29 2qv3A1 ASN 611 HD21 0.01 -0.10 0.06 -0.04 7.03 6.95 2qv3A1 ASN 611 HD22 0.01 0.43 0.29 -0.04 7.74 8.43 2qv3A1 ASN 612 H 0.04 0.71 0.35 -0.55 8.53 9.08 2qv3A1 ASN 612 HA 0.02 0.18 1.15 -0.75 4.76 5.35 2qv3A1 ASN 612 HB2 -0.02 0.02 0.31 -0.04 2.88 3.16 2qv3A1 ASN 612 HB3 -0.04 0.02 0.10 -0.04 2.79 2.83 2qv3A1 ASN 612 HD21 -0.01 -0.05 0.02 -0.04 7.03 6.95 2qv3A1 ASN 612 HD22 -0.02 -0.01 -0.02 -0.04 7.74 7.65 2qv3A1 LEU 613 H -0.01 0.69 0.40 -0.55 8.37 8.91 2qv3A1 LEU 613 HA -0.21 0.26 0.99 -0.75 4.35 4.63 2qv3A1 LEU 613 HB2 -0.47 -0.01 -0.12 -0.04 1.64 1.00 2qv3A1 LEU 613 HB3 -0.05 -0.01 0.06 -0.04 1.64 1.60 2qv3A1 LEU 613 HG -0.18 -0.04 -0.32 -0.04 1.64 1.06 2qv3A1 LEU 613 HD13 -0.95 0.03 -0.07 -0.04 0.93 -0.11 2qv3A1 LEU 613 HD23 -0.70 -0.00 -0.15 -0.04 0.89 -0.00 2qv3A1 THR 614 H -0.19 0.69 0.40 -0.55 8.28 8.63 2qv3A1 THR 614 HA -0.30 0.21 1.22 -0.75 4.39 4.76 2qv3A1 THR 614 HB -0.13 -0.03 0.12 -0.04 4.32 4.23 2qv3A1 THR 614 HG23 -0.15 -0.01 -0.22 -0.04 1.22 0.80 2qv3A1 LEU 615 H -0.34 0.68 0.36 -0.55 8.37 8.53 2qv3A1 LEU 615 HA -0.12 0.12 0.84 -0.75 4.35 4.44 2qv3A1 LEU 615 HB2 -0.20 0.00 0.17 -0.04 1.64 1.57 2qv3A1 LEU 615 HB3 -0.11 -0.06 0.11 -0.04 1.64 1.54 2qv3A1 LEU 615 HG -0.02 -0.04 -0.11 -0.04 1.64 1.43 2qv3A1 LEU 615 HD13 0.04 0.01 -0.19 -0.04 0.93 0.75 2qv3A1 LEU 615 HD23 -0.03 0.00 -0.34 -0.04 0.89 0.49 2qv3A1 GLY 616 H -0.07 0.62 0.21 -0.55 8.43 8.65 2qv3A1 GLY 616 HA2 -0.07 -0.00 0.33 -0.51 4.01 3.75 2qv3A1 GLY 616 HA3 -0.05 0.02 0.33 -0.51 4.01 3.80 2qv3A1 GLN 617 H -0.03 0.00 0.17 -0.55 8.47 8.07 2qv3A1 GLN 617 HA -0.01 0.28 0.26 -0.75 4.36 4.14 2qv3A1 GLN 617 HB2 -0.02 -0.04 0.11 -0.04 2.15 2.16 2qv3A1 GLN 617 HB3 -0.01 -0.05 0.16 -0.04 2.02 2.08 2qv3A1 GLN 617 HG2 0.00 0.00 -0.20 -0.04 2.40 2.16 2qv3A1 GLN 617 HG3 0.00 0.09 0.08 -0.04 2.39 2.52 2qv3A1 GLN 617 HE21 0.00 -0.06 -0.02 -0.04 6.97 6.85 2qv3A1 GLN 617 HE22 0.01 0.03 -0.00 -0.04 7.69 7.69 2qv3A1 ASN 618 H 0.01 0.83 0.39 -0.55 8.53 9.22 2qv3A1 ASN 618 HA 0.03 0.03 0.44 -0.75 4.76 4.50 2qv3A1 ASN 618 HB2 0.01 0.19 0.21 -0.04 2.88 3.25 2qv3A1 ASN 618 HB3 0.02 -0.07 0.24 -0.04 2.79 2.94 2qv3A1 ASN 618 HD21 0.02 -0.08 -0.04 -0.04 7.03 6.88 2qv3A1 ASN 618 HD22 0.01 0.06 -0.08 -0.04 7.74 7.69 2qv3A1 ALA 619 H 0.00 0.40 -0.54 -0.55 8.40 7.71 2qv3A1 ALA 619 HA 0.02 0.18 0.54 -0.75 4.34 4.32 2qv3A1 ALA 619 HB3 -0.01 -0.03 -0.39 -0.04 1.41 0.94 2qv3A1 VAL 620 H 0.04 0.63 0.30 -0.55 8.24 8.66 2qv3A1 VAL 620 HA 0.06 0.22 0.99 -0.75 4.13 4.65 2qv3A1 VAL 620 HB 0.06 -0.05 0.19 -0.04 2.12 2.28 2qv3A1 VAL 620 HG13 0.06 -0.03 -0.12 -0.04 0.97 0.84 2qv3A1 VAL 620 HG23 0.04 0.04 -0.12 -0.04 0.95 0.87 2qv3A1 MET 621 H 0.08 0.80 0.41 -0.55 8.47 9.21 2qv3A1 MET 621 HA 0.26 0.24 1.19 -0.75 4.52 5.46 2qv3A1 MET 621 HB2 -0.00 -0.04 -0.03 -0.04 2.15 2.04 2qv3A1 MET 621 HB3 0.03 -0.00 0.23 -0.04 2.03 2.25 2qv3A1 MET 621 HG2 0.10 -0.01 -0.32 -0.04 2.63 2.35 2qv3A1 MET 621 HG3 -0.02 0.01 -0.02 -0.04 2.56 2.49 2qv3A1 MET 621 HE3 -0.68 0.01 -0.12 -0.04 2.10 1.27 2qv3A1 ASP 622 H 0.27 0.82 0.46 -0.55 8.40 9.41 2qv3A1 ASP 622 HA 0.13 0.19 1.12 -0.75 4.63 5.31 2qv3A1 ASP 622 HB2 0.14 -0.15 0.32 -0.04 2.71 2.99 2qv3A1 ASP 622 HB3 0.13 -0.00 0.06 -0.04 2.70 2.85 2qv3A1 TYR 623 H 0.09 0.75 0.34 -0.55 8.29 8.93 2qv3A1 TYR 623 HA 0.06 0.10 0.88 -0.75 4.56 4.85 2qv3A1 TYR 623 HB2 -0.17 -0.02 -0.21 -0.04 3.06 2.62 2qv3A1 TYR 623 HB3 -0.49 0.02 0.04 -0.04 2.98 2.51 2qv3A1 TYR 623 HD2 -0.26 -0.00 -0.03 -0.04 7.15 6.82 2qv3A1 TYR 623 HE2 -0.03 0.04 -0.34 -0.04 6.85 6.48 2qv3A1 SER 624 H -0.27 0.24 0.25 -0.55 8.46 8.14 2qv3A1 SER 624 HA -0.21 0.22 0.91 -0.75 4.49 4.66 2qv3A1 SER 624 HB2 -0.07 0.00 0.16 -0.04 3.95 4.00 2qv3A1 SER 624 HB3 0.10 0.09 -0.05 -0.04 3.93 4.02 2qv3A1 GLN 625 H -0.38 0.24 0.14 -0.55 8.47 7.91 2qv3A1 GLN 625 HA -0.33 0.15 0.58 -0.75 4.36 4.00 2qv3A1 GLN 625 HB2 -0.35 0.04 0.11 -0.04 2.15 1.91 2qv3A1 GLN 625 HB3 -0.31 0.04 0.07 -0.04 2.02 1.78 2qv3A1 GLN 625 HG2 -0.83 -0.03 0.02 -0.04 2.40 1.52 2qv3A1 GLN 625 HG3 -1.73 0.04 -0.20 -0.04 2.39 0.46 2qv3A1 GLN 625 HE21 -0.08 0.03 -0.07 -0.04 6.97 6.80 2qv3A1 GLN 625 HE22 -0.17 0.02 -0.03 -0.04 7.69 7.47 2qv3A1 PHE 626 H -0.24 -0.05 -0.53 -0.55 8.34 6.97 2qv3A1 PHE 626 HA -0.11 0.39 0.61 -0.75 4.62 4.76 2qv3A1 PHE 626 HB2 0.03 -0.07 -0.14 -0.04 3.15 2.92 2qv3A1 PHE 626 HB3 -0.08 0.10 -0.18 -0.04 3.06 2.85 2qv3A1 PHE 626 HD2 0.01 0.12 -0.15 -0.04 7.28 7.22 2qv3A1 PHE 626 HE2 0.06 -0.01 -0.07 -0.04 7.38 7.33 2qv3A1 PHE 626 HZ 0.06 -0.01 -0.05 -0.04 7.32 7.28 2qv3A1 SER 627 H -0.17 0.32 -0.32 -0.55 8.46 7.74 2qv3A1 SER 627 HA -0.31 0.16 0.89 -0.75 4.49 4.48 2qv3A1 SER 627 HB2 -0.56 0.04 0.00 -0.04 3.95 3.40 2qv3A1 SER 627 HB3 -0.66 -0.05 -0.10 -0.04 3.93 3.09 2qv3A1 ASN 628 H -0.09 0.46 0.15 -0.55 8.53 8.51 2qv3A1 ASN 628 HA -0.03 0.08 0.59 -0.75 4.76 4.65 2qv3A1 ASN 628 HB2 -0.05 0.00 0.06 -0.04 2.88 2.85 2qv3A1 ASN 628 HB3 -0.05 -0.00 0.23 -0.04 2.79 2.92 2qv3A1 ASN 628 HD21 -0.03 -0.01 -0.04 -0.04 7.03 6.90 2qv3A1 ASN 628 HD22 -0.04 0.02 -0.01 -0.04 7.74 7.68 2qv3A1 LEU 629 H 0.12 0.23 0.23 -0.55 8.37 8.40 2qv3A1 LEU 629 HA 0.07 0.24 0.85 -0.75 4.35 4.76 2qv3A1 LEU 629 HB2 0.17 0.02 -0.03 -0.04 1.64 1.75 2qv3A1 LEU 629 HB3 0.04 -0.01 0.19 -0.04 1.64 1.82 2qv3A1 LEU 629 HG -0.14 -0.01 -0.28 -0.04 1.64 1.17 2qv3A1 LEU 629 HD13 0.08 0.02 -0.16 -0.04 0.93 0.83 2qv3A1 LEU 629 HD23 -0.59 -0.02 -0.09 -0.04 0.89 0.15 2qv3A1 THR 630 H 0.00 0.74 0.44 -0.55 8.28 8.91 2qv3A1 THR 630 HA -0.02 0.19 0.95 -0.75 4.39 4.76 2qv3A1 THR 630 HB -0.05 -0.09 0.24 -0.04 4.32 4.38 2qv3A1 THR 630 HG23 -0.03 -0.01 -0.11 -0.04 1.22 1.03 2qv3A1 ILE 631 H -0.02 0.34 0.03 -0.55 8.25 8.05 2qv3A1 ILE 631 HA 0.08 0.14 0.82 -0.75 4.18 4.47 2qv3A1 ILE 631 HB -0.07 0.13 0.20 -0.04 1.89 2.11 2qv3A1 ILE 631 HG12 -0.00 -0.02 -0.17 -0.04 1.49 1.26 2qv3A1 ILE 631 HG13 -0.04 -0.05 -0.57 -0.04 1.21 0.52 2qv3A1 ILE 631 HG23 0.03 0.00 -0.33 -0.04 0.93 0.60 2qv3A1 ILE 631 HD13 -0.38 0.01 -0.15 -0.04 0.88 0.31 2qv3A1 GLN 632 H 0.03 0.61 0.20 -0.55 8.47 8.77 2qv3A1 GLN 632 HA -0.00 0.08 0.64 -0.75 4.36 4.32 2qv3A1 GLN 632 HB2 -0.01 -0.02 0.15 -0.04 2.15 2.23 2qv3A1 GLN 632 HB3 -0.00 -0.02 0.14 -0.04 2.02 2.09 2qv3A1 GLN 632 HG2 0.02 0.02 0.30 -0.04 2.40 2.69 2qv3A1 GLN 632 HG3 0.01 -0.02 -0.13 -0.04 2.39 2.21 2qv3A1 GLN 632 HE21 0.00 0.01 -0.01 -0.04 6.97 6.93 2qv3A1 GLN 632 HE22 0.01 -0.02 0.07 -0.04 7.69 7.71 2qv3A1 GLY 633 H 0.03 0.58 -0.17 -0.55 8.43 8.32 2qv3A1 GLY 633 HA2 0.00 0.15 0.76 -0.51 4.01 4.41 2qv3A1 GLY 633 HA3 0.01 -0.06 0.22 -0.51 4.01 3.67 2qv3A1 ASP 634 H 0.00 0.14 0.18 -0.55 8.40 8.18 2qv3A1 ASP 634 HA 0.00 0.26 0.65 -0.75 4.63 4.79 2qv3A1 ASP 634 HB2 -0.03 -0.06 0.07 -0.04 2.71 2.64 2qv3A1 ASP 634 HB3 -0.05 0.09 -0.06 -0.04 2.70 2.64 2qv3A1 PHE 635 H 0.05 0.64 0.44 -0.55 8.34 8.92 2qv3A1 PHE 635 HA -0.14 0.30 1.16 -0.75 4.62 5.19 2qv3A1 PHE 635 HB2 -0.14 0.02 -0.06 -0.04 3.15 2.93 2qv3A1 PHE 635 HB3 -0.12 -0.03 0.11 -0.04 3.06 2.98 2qv3A1 PHE 635 HD2 -0.19 -0.01 -0.08 -0.04 7.28 6.97 2qv3A1 PHE 635 HE2 -0.20 -0.01 -0.15 -0.04 7.38 6.98 2qv3A1 PHE 635 HZ -0.17 0.01 -0.12 -0.04 7.32 6.99 2qv3A1 ILE 636 H -0.57 0.68 0.41 -0.55 8.25 8.22 2qv3A1 ILE 636 HA -0.43 0.20 1.18 -0.75 4.18 4.38 2qv3A1 ILE 636 HB -0.26 -0.03 0.16 -0.04 1.89 1.72 2qv3A1 ILE 636 HG12 -0.17 0.00 -0.11 -0.04 1.49 1.17 2qv3A1 ILE 636 HG13 -0.18 -0.07 -0.61 -0.04 1.21 0.31 2qv3A1 ILE 636 HG23 -0.20 -0.01 -0.19 -0.04 0.93 0.49 2qv3A1 ILE 636 HD13 -0.12 -0.00 -0.13 -0.04 0.88 0.59 2qv3A1 ASN 637 H -0.46 0.59 0.28 -0.55 8.53 8.39 2qv3A1 ASN 637 HA -0.34 0.14 0.94 -0.75 4.76 4.74 2qv3A1 ASN 637 HB2 -0.18 0.01 0.08 -0.04 2.88 2.75 2qv3A1 ASN 637 HB3 -0.06 -0.03 0.32 -0.04 2.79 2.97 2qv3A1 ASN 637 HD21 0.13 0.27 -0.11 -0.04 7.03 7.27 2qv3A1 ASN 637 HD22 0.18 -0.03 0.00 -0.04 7.74 7.85 2qv3A1 ASN 638 H -0.17 0.68 0.01 -0.55 8.53 8.50 2qv3A1 ASN 638 HA -0.08 0.04 0.76 -0.75 4.76 4.73 2qv3A1 ASN 638 HB2 -0.12 -0.05 -0.02 -0.04 2.88 2.65 2qv3A1 ASN 638 HB3 -0.10 0.10 0.16 -0.04 2.79 2.92 2qv3A1 ASN 638 HD21 -0.05 -0.01 -0.03 -0.04 7.03 6.90 2qv3A1 ASN 638 HD22 -0.07 -0.02 0.01 -0.04 7.74 7.62 2qv3A1 GLN 639 H 0.02 0.67 0.13 -0.55 8.47 8.75 2qv3A1 GLN 639 HA 0.07 0.11 0.43 -0.75 4.36 4.22 2qv3A1 GLN 639 HB2 0.01 -0.00 0.09 -0.04 2.15 2.21 2qv3A1 GLN 639 HB3 0.04 -0.08 0.14 -0.04 2.02 2.07 2qv3A1 GLN 639 HG2 0.01 -0.08 -0.30 -0.04 2.40 1.99 2qv3A1 GLN 639 HG3 -0.02 -0.12 -0.54 -0.04 2.39 1.67 2qv3A1 GLN 639 HE21 -0.04 0.00 -0.10 -0.04 6.97 6.79 2qv3A1 GLN 639 HE22 -0.04 -0.00 -0.19 -0.04 7.69 7.41 2qv3A1 GLY 640 H 0.01 -0.04 -0.35 -0.55 8.43 7.51 2qv3A1 GLY 640 HA2 0.03 0.08 0.85 -0.51 4.01 4.46 2qv3A1 GLY 640 HA3 0.01 0.08 0.23 -0.51 4.01 3.82 2qv3A1 THR 641 H 0.05 0.51 0.25 -0.55 8.28 8.54 2qv3A1 THR 641 HA 0.10 0.23 0.84 -0.75 4.39 4.80 2qv3A1 THR 641 HB 0.06 -0.10 -0.02 -0.04 4.32 4.22 2qv3A1 THR 641 HG23 0.09 -0.03 -0.39 -0.04 1.22 0.85 2qv3A1 ILE 642 H 0.15 0.69 0.21 -0.55 8.25 8.75 2qv3A1 ILE 642 HA 0.05 0.23 1.02 -0.75 4.18 4.72 2qv3A1 ILE 642 HB 0.20 -0.03 0.24 -0.04 1.89 2.27 2qv3A1 ILE 642 HG12 0.13 -0.03 -0.06 -0.04 1.49 1.50 2qv3A1 ILE 642 HG13 0.16 0.03 -0.08 -0.04 1.21 1.28 2qv3A1 ILE 642 HG23 -0.39 -0.00 -0.07 -0.04 0.93 0.43 2qv3A1 ILE 642 HD13 0.28 -0.01 -0.02 -0.04 0.88 1.09 2qv3A1 ASN 643 H 0.07 0.59 0.27 -0.55 8.53 8.91 2qv3A1 ASN 643 HA 0.16 0.18 0.94 -0.75 4.76 5.28 2qv3A1 ASN 643 HB2 0.08 -0.05 0.22 -0.04 2.88 3.09 2qv3A1 ASN 643 HB3 0.08 -0.02 -0.03 -0.04 2.79 2.78 2qv3A1 ASN 643 HD21 0.04 0.02 -0.11 -0.04 7.03 6.94 2qv3A1 ASN 643 HD22 0.07 -0.00 -0.14 -0.04 7.74 7.63 2qv3A1 TYR 644 H 0.40 0.75 0.39 -0.55 8.29 9.28 2qv3A1 TYR 644 HA 0.11 0.31 1.06 -0.75 4.56 5.29 2qv3A1 TYR 644 HB2 0.07 -0.03 0.22 -0.04 3.06 3.27 2qv3A1 TYR 644 HB3 0.05 -0.01 0.00 -0.04 2.98 2.98 2qv3A1 TYR 644 HD2 0.12 0.05 0.02 -0.04 7.15 7.30 2qv3A1 TYR 644 HE2 0.17 0.11 0.10 -0.04 6.85 7.19 2qv3A1 LEU 645 H 0.09 0.49 0.35 -0.55 8.37 8.76 2qv3A1 LEU 645 HA 0.09 0.08 0.69 -0.75 4.35 4.46 2qv3A1 LEU 645 HB2 0.11 0.00 0.02 -0.04 1.64 1.73 2qv3A1 LEU 645 HB3 0.09 -0.13 0.15 -0.04 1.64 1.70 2qv3A1 LEU 645 HG 0.12 0.13 -0.26 -0.04 1.64 1.58 2qv3A1 LEU 645 HD13 0.09 0.01 0.01 -0.04 0.93 1.00 2qv3A1 LEU 645 HD23 0.28 -0.03 -0.06 -0.04 0.89 1.04 2qv3A1 VAL 646 H 0.06 0.23 0.16 -0.55 8.24 8.15 2qv3A1 VAL 646 HA 0.01 0.44 1.03 -0.75 4.13 4.85 2qv3A1 VAL 646 HB -0.05 0.06 -0.23 -0.04 2.12 1.86 2qv3A1 VAL 646 HG13 -0.01 0.05 -0.19 -0.04 0.97 0.78 2qv3A1 VAL 646 HG23 -0.01 -0.06 -0.25 -0.04 0.95 0.59 2qv3A1 ARG 647 H -0.00 0.56 0.24 -0.55 8.46 8.71 2qv3A1 ARG 647 HA 0.07 0.13 0.55 -0.75 4.34 4.33 2qv3A1 ARG 647 HB2 -0.04 -0.03 0.08 -0.04 1.90 1.87 2qv3A1 ARG 647 HB3 0.08 0.01 -0.02 -0.04 1.80 1.83 2qv3A1 ARG 647 HG2 0.19 0.01 -0.20 -0.04 1.67 1.63 2qv3A1 ARG 647 HG3 0.38 -0.04 -0.04 -0.04 1.67 1.93 2qv3A1 ARG 647 HD2 0.23 -0.03 0.05 -0.04 3.22 3.43 2qv3A1 ARG 647 HD3 0.14 0.04 0.17 -0.04 3.22 3.52 2qv3A1 GLY 648 H 0.05 0.16 0.08 -0.55 8.43 8.18 2qv3A1 GLY 648 HA2 0.04 0.04 0.34 -0.51 4.01 3.91 2qv3A1 GLY 648 HA3 0.03 0.10 0.48 -0.51 4.01 4.11 2qv3A1 GLY 649 H 0.02 0.03 -0.22 -0.55 8.43 7.72 2qv3A1 GLY 649 HA2 0.01 0.31 0.22 -0.51 4.01 4.03 2qv3A1 GLY 649 HA3 0.04 0.08 0.49 -0.51 4.01 4.11 2qv3A1 LYS 650 H 0.00 0.20 -0.46 -0.55 8.42 7.61 2qv3A1 LYS 650 HA 0.02 0.16 0.87 -0.75 4.32 4.61 2qv3A1 LYS 650 HB2 0.02 0.10 -0.04 -0.04 1.87 1.91 2qv3A1 LYS 650 HB3 0.05 0.03 0.02 -0.04 1.79 1.85 2qv3A1 LYS 650 HG2 0.13 0.01 -0.09 -0.04 1.46 1.47 2qv3A1 LYS 650 HG3 0.06 0.14 -0.32 -0.04 1.46 1.31 2qv3A1 LYS 650 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.65 2qv3A1 LYS 650 HD3 0.04 -0.02 -0.01 -0.04 1.68 1.65 2qv3A1 LYS 650 HE2 0.04 0.00 -0.02 -0.04 2.99 2.97 2qv3A1 LYS 650 HE3 0.03 0.04 0.01 -0.04 2.99 3.03 2qv3A1 VAL 651 H 0.06 0.16 0.14 -0.55 8.24 8.06 2qv3A1 VAL 651 HA 0.02 0.27 0.95 -0.75 4.13 4.61 2qv3A1 VAL 651 HB 0.19 0.08 0.01 -0.04 2.12 2.36 2qv3A1 VAL 651 HG13 -0.04 -0.00 -0.29 -0.04 0.97 0.60 2qv3A1 VAL 651 HG23 0.01 -0.00 -0.27 -0.04 0.95 0.65 2qv3A1 ALA 652 H 0.00 0.13 0.10 -0.55 8.40 8.08 2qv3A1 ALA 652 HA -0.01 0.13 0.89 -0.75 4.34 4.60 2qv3A1 ALA 652 HB3 -0.41 -0.01 -0.21 -0.04 1.41 0.74 2qv3A1 THR 653 H 0.09 0.09 0.13 -0.55 8.28 8.04 2qv3A1 THR 653 HA 0.22 0.23 0.71 -0.75 4.39 4.80 2qv3A1 THR 653 HB 0.07 -0.07 0.03 -0.04 4.32 4.31 2qv3A1 THR 653 HG23 0.06 -0.03 -0.45 -0.04 1.22 0.76 2qv3A1 LEU 654 H 0.21 0.64 0.04 -0.55 8.37 8.71 2qv3A1 LEU 654 HA -0.19 0.07 0.59 -0.75 4.35 4.07 2qv3A1 LEU 654 HB2 -0.18 0.12 0.16 -0.04 1.64 1.71 2qv3A1 LEU 654 HB3 -0.16 -0.09 0.27 -0.04 1.64 1.62 2qv3A1 LEU 654 HG -1.24 -0.00 -0.02 -0.04 1.64 0.34 2qv3A1 LEU 654 HD13 -0.84 -0.02 -0.05 -0.04 0.93 -0.02 2qv3A1 LEU 654 HD23 -0.73 0.00 -0.22 -0.04 0.89 -0.09 2qv3A1 ASN 655 H -0.05 0.23 0.17 -0.55 8.53 8.34 2qv3A1 ASN 655 HA -0.03 0.14 0.75 -0.75 4.76 4.87 2qv3A1 ASN 655 HB2 -0.01 0.00 0.15 -0.04 2.88 2.98 2qv3A1 ASN 655 HB3 -0.02 0.02 -0.06 -0.04 2.79 2.69 2qv3A1 ASN 655 HD21 0.03 -0.05 -0.05 -0.04 7.03 6.92 2qv3A1 ASN 655 HD22 0.02 0.01 0.02 -0.04 7.74 7.76 2qv3A1 VAL 656 H -0.03 0.83 0.41 -0.55 8.24 8.89 2qv3A1 VAL 656 HA -0.05 0.12 0.78 -0.75 4.13 4.23 2qv3A1 VAL 656 HB -0.01 -0.00 0.17 -0.04 2.12 2.24 2qv3A1 VAL 656 HG13 0.03 -0.04 -0.23 -0.04 0.97 0.68 2qv3A1 VAL 656 HG23 -0.08 0.01 -0.23 -0.04 0.95 0.61 2qv3A1 GLY 657 H -0.01 0.66 0.21 -0.55 8.43 8.74 2qv3A1 GLY 657 HA2 -0.01 -0.05 0.44 -0.51 4.01 3.87 2qv3A1 GLY 657 HA3 -0.01 0.10 0.41 -0.51 4.01 4.00 2qv3A1 ASN 658 H -0.01 0.32 -0.25 -0.55 8.53 8.04 2qv3A1 ASN 658 HA -0.01 0.15 0.94 -0.75 4.76 5.08 2qv3A1 ASN 658 HB2 -0.01 0.11 -0.08 -0.04 2.88 2.86 2qv3A1 ASN 658 HB3 -0.01 -0.11 -0.03 -0.04 2.79 2.60 2qv3A1 ASN 658 HD21 -0.02 -0.00 -0.01 -0.04 7.03 6.96 2qv3A1 ASN 658 HD22 -0.02 -0.07 0.00 -0.04 7.74 7.61 2qv3A1 ALA 659 H -0.02 0.09 0.06 -0.55 8.40 7.99 2qv3A1 ALA 659 HA -0.04 0.25 0.75 -0.75 4.34 4.55 2qv3A1 ALA 659 HB3 -0.05 -0.01 0.00 -0.04 1.41 1.32 2qv3A1 ALA 660 H -0.07 0.71 0.48 -0.55 8.40 8.98 2qv3A1 ALA 660 HA -0.03 0.35 1.10 -0.75 4.34 5.00 2qv3A1 ALA 660 HB3 -0.01 -0.00 0.04 -0.04 1.41 1.39 2qv3A1 ALA 661 H -0.19 0.59 0.37 -0.55 8.40 8.63 2qv3A1 ALA 661 HA -0.22 0.21 0.84 -0.75 4.34 4.42 2qv3A1 ALA 661 HB3 -0.16 -0.02 -0.02 -0.04 1.41 1.17 2qv3A1 MET 662 H -0.30 0.87 0.30 -0.55 8.47 8.80 2qv3A1 MET 662 HA -0.03 0.17 1.03 -0.75 4.52 4.93 2qv3A1 MET 662 HB2 -0.17 -0.06 0.23 -0.04 2.15 2.11 2qv3A1 MET 662 HB3 0.19 0.03 0.03 -0.04 2.03 2.24 2qv3A1 MET 662 HG2 -0.36 -0.04 -0.17 -0.04 2.63 2.01 2qv3A1 MET 662 HG3 -0.72 -0.01 -0.08 -0.04 2.56 1.71 2qv3A1 MET 662 HE3 -0.01 -0.03 -0.18 -0.04 2.10 1.85 2qv3A1 MET 663 H -0.01 0.72 0.26 -0.55 8.47 8.89 2qv3A1 MET 663 HA -0.18 0.20 0.94 -0.75 4.52 4.73 2qv3A1 MET 663 HB2 -0.07 -0.06 0.23 -0.04 2.15 2.21 2qv3A1 MET 663 HB3 -0.12 -0.01 -0.00 -0.04 2.03 1.86 2qv3A1 MET 663 HG2 -0.12 -0.02 -0.31 -0.04 2.63 2.14 2qv3A1 MET 663 HG3 -0.11 -0.00 -0.12 -0.04 2.56 2.28 2qv3A1 MET 663 HE3 -0.13 -0.04 -0.43 -0.04 2.10 1.46 2qv3A1 PHE 664 H -0.63 0.62 0.49 -0.55 8.34 8.27 2qv3A1 PHE 664 HA 0.00 0.18 0.97 -0.75 4.62 5.02 2qv3A1 PHE 664 HB2 -0.04 0.11 0.12 -0.04 3.15 3.31 2qv3A1 PHE 664 HB3 0.06 0.09 -0.02 -0.04 3.06 3.14 2qv3A1 PHE 664 HD2 0.06 0.00 -0.26 -0.04 7.28 7.04 2qv3A1 PHE 664 HE2 0.12 -0.03 -0.07 -0.04 7.38 7.36 2qv3A1 PHE 664 HZ 0.11 0.01 -0.12 -0.04 7.32 7.28 2qv3A1 ASN 665 H 0.12 0.30 0.23 -0.55 8.53 8.63 2qv3A1 ASN 665 HA -0.02 -0.04 0.79 -0.75 4.76 4.73 2qv3A1 ASN 665 HB2 0.01 -0.09 0.15 -0.04 2.88 2.91 2qv3A1 ASN 665 HB3 -0.01 0.07 -0.01 -0.04 2.79 2.81 2qv3A1 ASN 665 HD21 0.03 0.11 0.02 -0.04 7.03 7.15 2qv3A1 ASN 665 HD22 0.01 0.02 -0.05 -0.04 7.74 7.68 2qv3A1 ASN 666 H 0.00 0.13 0.07 -0.55 8.53 8.19 2qv3A1 ASN 666 HA -0.07 0.26 0.74 -0.75 4.76 4.92 2qv3A1 ASN 666 HB2 0.01 0.01 -0.00 -0.04 2.88 2.85 2qv3A1 ASN 666 HB3 0.07 0.07 0.07 -0.04 2.79 2.95 2qv3A1 ASN 666 HD21 -0.03 -0.02 -0.15 -0.04 7.03 6.80 2qv3A1 ASN 666 HD22 -0.01 0.14 -0.18 -0.04 7.74 7.65 2qv3A1 ASP 667 H 0.06 -0.02 -0.24 -0.55 8.40 7.65 2qv3A1 ASP 667 HA 0.06 0.05 0.37 -0.75 4.63 4.35 2qv3A1 ASP 667 HB2 0.05 -0.02 -0.02 -0.04 2.71 2.68 2qv3A1 ASP 667 HB3 0.04 0.08 -0.10 -0.04 2.70 2.68 2qv3A1 ILE 668 H 0.04 0.11 0.10 -0.55 8.25 7.95 2qv3A1 ILE 668 HA -0.02 0.20 0.49 -0.75 4.18 4.09 2qv3A1 ILE 668 HB 0.01 -0.10 0.06 -0.04 1.89 1.82 2qv3A1 ILE 668 HG12 -0.15 0.07 -0.23 -0.04 1.49 1.14 2qv3A1 ILE 668 HG13 -0.10 0.11 -0.32 -0.04 1.21 0.86 2qv3A1 ILE 668 HG23 -0.01 -0.03 -0.35 -0.04 0.93 0.51 2qv3A1 ILE 668 HD13 0.00 -0.04 -0.20 -0.04 0.88 0.60 2qv3A1 ASP 669 H 0.03 0.76 0.09 -0.55 8.40 8.72 2qv3A1 ASP 669 HA 0.03 0.07 0.61 -0.75 4.63 4.59 2qv3A1 ASP 669 HB2 0.06 0.15 0.07 -0.04 2.71 2.95 2qv3A1 ASP 669 HB3 0.06 -0.12 0.08 -0.04 2.70 2.67 2qv3A1 SER 670 H 0.02 0.20 0.17 -0.55 8.46 8.31 2qv3A1 SER 670 HA 0.02 0.08 0.49 -0.75 4.49 4.32 2qv3A1 SER 670 HB2 0.02 0.04 0.07 -0.04 3.95 4.03 2qv3A1 SER 670 HB3 0.02 0.03 0.13 -0.04 3.93 4.07 2qv3A1 ALA 671 H 0.03 0.06 -0.15 -0.55 8.40 7.79 2qv3A1 ALA 671 HA 0.02 0.10 0.35 -0.75 4.34 4.06 2qv3A1 ALA 671 HB3 0.03 0.01 0.03 -0.04 1.41 1.44 2qv3A1 THR 672 H 0.04 0.15 -0.50 -0.55 8.28 7.42 2qv3A1 THR 672 HA 0.04 0.26 1.04 -0.75 4.39 4.98 2qv3A1 THR 672 HB 0.07 0.03 0.02 -0.04 4.32 4.40 2qv3A1 THR 672 HG23 0.08 -0.00 -0.22 -0.04 1.22 1.03 2qv3A1 GLY 673 H 0.04 0.50 0.11 -0.55 8.43 8.52 2qv3A1 GLY 673 HA2 0.02 -0.02 0.28 -0.51 4.01 3.79 2qv3A1 GLY 673 HA3 0.03 0.07 0.46 -0.51 4.01 4.06 2qv3A1 PHE 674 H 0.10 0.09 -0.19 -0.55 8.34 7.78 2qv3A1 PHE 674 HA -0.33 0.15 0.70 -0.75 4.62 4.38 2qv3A1 PHE 674 HB2 -0.09 0.03 -0.24 -0.04 3.15 2.80 2qv3A1 PHE 674 HB3 -0.07 0.08 -0.11 -0.04 3.06 2.93 2qv3A1 PHE 674 HD2 -0.14 0.09 0.04 -0.04 7.28 7.23 2qv3A1 PHE 674 HE2 -0.04 0.12 0.00 -0.04 7.38 7.42 2qv3A1 PHE 674 HZ 0.04 -0.02 -0.04 -0.04 7.32 7.26 2qv3A1 TYR 675 H -1.64 0.14 0.08 -0.55 8.29 6.31 2qv3A1 TYR 675 HA -0.14 0.25 0.48 -0.75 4.56 4.39 2qv3A1 TYR 675 HB2 -0.47 0.05 -0.08 -0.04 3.06 2.52 2qv3A1 TYR 675 HB3 -0.21 0.10 -0.01 -0.04 2.98 2.82 2qv3A1 TYR 675 HD2 -0.57 0.11 -0.12 -0.04 7.15 6.53 2qv3A1 TYR 675 HE2 -0.20 0.04 -0.06 -0.04 6.85 6.59 2qv3A1 LYS 676 H 0.09 0.11 0.14 -0.55 8.42 8.20 2qv3A1 LYS 676 HA 0.09 0.08 0.62 -0.75 4.32 4.35 2qv3A1 LYS 676 HB2 0.07 -0.06 0.06 -0.04 1.87 1.89 2qv3A1 LYS 676 HB3 0.07 0.17 -0.05 -0.04 1.79 1.93 2qv3A1 LYS 676 HG2 0.06 -0.03 0.04 -0.04 1.46 1.49 2qv3A1 LYS 676 HG3 0.06 -0.06 0.03 -0.04 1.46 1.44 2qv3A1 LYS 676 HD2 0.04 -0.08 -0.01 -0.04 1.69 1.61 2qv3A1 LYS 676 HD3 0.05 -0.00 -0.00 -0.04 1.68 1.68 2qv3A1 LYS 676 HE2 0.05 0.13 -0.06 -0.04 2.99 3.07 2qv3A1 LYS 676 HE3 0.05 -0.03 -0.01 -0.04 2.99 2.95 2qv3A1 PRO 677 HA -0.02 0.04 0.69 -0.51 4.44 4.64 2qv3A1 PRO 677 HB2 0.11 -0.05 -0.15 -0.04 2.28 2.15 2qv3A1 PRO 677 HB3 0.05 0.06 -0.03 -0.04 2.02 2.06 2qv3A1 PRO 677 HG2 0.22 -0.06 0.00 -0.04 2.03 2.16 2qv3A1 PRO 677 HG3 0.15 0.09 0.01 -0.04 2.03 2.25 2qv3A1 PRO 677 HD2 0.11 0.04 0.15 -0.04 3.68 3.93 2qv3A1 PRO 677 HD3 0.13 0.16 0.24 -0.04 3.65 4.15 2qv3A1 LEU 678 H -0.07 0.27 0.33 -0.55 8.37 8.35 2qv3A1 LEU 678 HA 0.10 0.41 0.90 -0.75 4.35 5.00 2qv3A1 LEU 678 HB2 0.04 0.03 0.14 -0.04 1.64 1.80 2qv3A1 LEU 678 HB3 0.30 -0.09 0.01 -0.04 1.64 1.81 2qv3A1 LEU 678 HG 0.15 0.14 0.14 -0.04 1.64 2.04 2qv3A1 LEU 678 HD13 0.12 -0.00 -0.04 -0.04 0.93 0.96 2qv3A1 LEU 678 HD23 0.39 0.03 -0.10 -0.04 0.89 1.18 2qv3A1 ILE 679 H 0.02 0.49 0.24 -0.55 8.25 8.45 2qv3A1 ILE 679 HA 0.24 0.26 0.94 -0.75 4.18 4.86 2qv3A1 ILE 679 HB 0.06 -0.05 0.13 -0.04 1.89 1.99 2qv3A1 ILE 679 HG12 0.40 0.07 0.05 -0.04 1.49 1.98 2qv3A1 ILE 679 HG13 0.36 -0.06 -0.32 -0.04 1.21 1.16 2qv3A1 ILE 679 HG23 0.14 0.00 -0.18 -0.04 0.93 0.86 2qv3A1 ILE 679 HD13 0.34 -0.01 -0.09 -0.04 0.88 1.08 2qv3A1 LYS 680 H 0.23 0.81 0.39 -0.55 8.42 9.30 2qv3A1 LYS 680 HA 0.24 0.23 0.90 -0.75 4.32 4.94 2qv3A1 LYS 680 HB2 0.12 -0.02 0.04 -0.04 1.87 1.97 2qv3A1 LYS 680 HB3 0.15 -0.08 -0.07 -0.04 1.79 1.75 2qv3A1 LYS 680 HG2 0.37 -0.03 -0.07 -0.04 1.46 1.69 2qv3A1 LYS 680 HG3 0.18 0.04 -0.40 -0.04 1.46 1.24 2qv3A1 LYS 680 HD2 0.07 0.09 -0.16 -0.04 1.69 1.66 2qv3A1 LYS 680 HD3 0.04 -0.03 -0.15 -0.04 1.68 1.49 2qv3A1 LYS 680 HE2 -0.19 -0.04 -0.09 -0.04 2.99 2.62 2qv3A1 LYS 680 HE3 -0.24 -0.03 -0.09 -0.04 2.99 2.59 2qv3A1 ILE 681 H 0.21 0.51 0.17 -0.55 8.25 8.59 2qv3A1 ILE 681 HA 0.16 0.31 0.92 -0.75 4.18 4.81 2qv3A1 ILE 681 HB 0.00 -0.12 0.27 -0.04 1.89 2.00 2qv3A1 ILE 681 HG12 0.00 0.05 -0.12 -0.04 1.49 1.38 2qv3A1 ILE 681 HG13 0.01 0.11 -0.18 -0.04 1.21 1.11 2qv3A1 ILE 681 HG23 -0.01 0.02 -0.10 -0.04 0.93 0.80 2qv3A1 ILE 681 HD13 -0.13 -0.01 -0.10 -0.04 0.88 0.61 2qv3A1 ASN 682 H 0.11 0.32 0.06 -0.55 8.53 8.46 2qv3A1 ASN 682 HA 0.16 0.07 1.15 -0.75 4.76 5.40 2qv3A1 ASN 682 HB2 -0.04 0.03 0.00 -0.04 2.88 2.84 2qv3A1 ASN 682 HB3 0.02 0.10 0.04 -0.04 2.79 2.91 2qv3A1 ASN 682 HD21 -0.00 0.00 -0.08 -0.04 7.03 6.91 2qv3A1 ASN 682 HD22 -0.02 0.10 -0.04 -0.04 7.74 7.74 2qv3A1 SER 683 H 0.07 0.03 0.23 -0.55 8.46 8.25 2qv3A1 SER 683 HA 0.04 -0.09 0.46 -0.75 4.49 4.14 2qv3A1 SER 683 HB2 0.04 0.32 0.30 -0.04 3.95 4.56 2qv3A1 SER 683 HB3 0.03 -0.01 0.28 -0.04 3.93 4.20 2qv3A1 ALA 684 H 0.03 0.32 -0.04 -0.55 8.40 8.17 2qv3A1 ALA 684 HA -0.08 0.11 0.35 -0.75 4.34 3.96 2qv3A1 ALA 684 HB3 -0.12 0.05 0.02 -0.04 1.41 1.32 2qv3A1 GLN 685 H -0.00 0.00 -0.22 -0.55 8.47 7.70 2qv3A1 GLN 685 HA 0.07 0.13 0.37 -0.75 4.36 4.18 2qv3A1 GLN 685 HB2 0.08 0.10 0.09 -0.04 2.15 2.38 2qv3A1 GLN 685 HB3 0.03 -0.06 0.14 -0.04 2.02 2.09 2qv3A1 GLN 685 HG2 0.05 0.10 -0.19 -0.04 2.40 2.32 2qv3A1 GLN 685 HG3 0.05 0.06 -0.03 -0.04 2.39 2.43 2qv3A1 GLN 685 HE21 0.03 -0.08 0.08 -0.04 6.97 6.96 2qv3A1 GLN 685 HE22 0.03 0.09 0.01 -0.04 7.69 7.78 2qv3A1 ASP 686 H 0.03 0.20 -0.40 -0.55 8.40 7.68 2qv3A1 ASP 686 HA 0.05 0.11 0.49 -0.75 4.63 4.53 2qv3A1 ASP 686 HB2 0.02 0.19 0.05 -0.04 2.71 2.93 2qv3A1 ASP 686 HB3 0.03 -0.12 0.08 -0.04 2.70 2.65 2qv3A1 LEU 687 H 0.01 0.40 -0.43 -0.55 8.37 7.81 2qv3A1 LEU 687 HA -0.13 0.02 0.34 -0.75 4.35 3.83 2qv3A1 LEU 687 HB2 -0.02 0.30 0.11 -0.04 1.64 1.99 2qv3A1 LEU 687 HB3 0.09 0.10 -0.11 -0.04 1.64 1.68 2qv3A1 LEU 687 HG -0.57 0.01 -0.01 -0.04 1.64 1.03 2qv3A1 LEU 687 HD13 -0.37 0.01 -0.17 -0.04 0.93 0.36 2qv3A1 LEU 687 HD23 -0.19 -0.06 -0.01 -0.04 0.89 0.60 2qv3A1 ILE 688 H 0.11 0.51 0.35 -0.55 8.25 8.66 2qv3A1 ILE 688 HA 0.07 0.00 0.62 -0.75 4.18 4.12 2qv3A1 ILE 688 HB 0.19 -0.04 0.12 -0.04 1.89 2.13 2qv3A1 ILE 688 HG12 0.05 -0.05 0.08 -0.04 1.49 1.52 2qv3A1 ILE 688 HG13 0.08 0.02 0.20 -0.04 1.21 1.47 2qv3A1 ILE 688 HG23 0.01 0.03 -0.03 -0.04 0.93 0.89 2qv3A1 ILE 688 HD13 0.06 -0.00 0.02 -0.04 0.88 0.91 2qv3A1 LYS 689 H 0.00 0.05 0.17 -0.55 8.42 8.08 2qv3A1 LYS 689 HA -0.04 0.16 0.63 -0.75 4.32 4.32 2qv3A1 LYS 689 HB2 -0.08 -0.08 0.11 -0.04 1.87 1.78 2qv3A1 LYS 689 HB3 -0.15 0.04 0.08 -0.04 1.79 1.72 2qv3A1 LYS 689 HG2 -0.61 -0.05 -0.28 -0.04 1.46 0.49 2qv3A1 LYS 689 HG3 -0.16 0.12 -0.13 -0.04 1.46 1.24 2qv3A1 LYS 689 HD2 -0.09 -0.01 0.02 -0.04 1.69 1.56 2qv3A1 LYS 689 HD3 -0.14 -0.02 0.00 -0.04 1.68 1.48 2qv3A1 LYS 689 HE2 -0.11 -0.05 0.01 -0.04 2.99 2.80 2qv3A1 LYS 689 HE3 -0.27 0.04 -0.03 -0.04 2.99 2.69 2qv3A1 ASN 690 H -0.18 0.67 0.34 -0.55 8.53 8.80 2qv3A1 ASN 690 HA -0.19 -0.04 0.31 -0.75 4.76 4.08 2qv3A1 ASN 690 HB2 -0.04 0.10 0.12 -0.04 2.88 3.02 2qv3A1 ASN 690 HB3 0.05 -0.07 0.18 -0.04 2.79 2.91 2qv3A1 ASN 690 HD21 -0.01 -0.00 -0.01 -0.04 7.03 6.97 2qv3A1 ASN 690 HD22 0.00 -0.02 -0.01 -0.04 7.74 7.67 2qv3A1 THR 691 H -0.64 0.25 -0.10 -0.55 8.28 7.24 2qv3A1 THR 691 HA -0.32 0.08 0.61 -0.75 4.39 4.01 2qv3A1 THR 691 HB -0.18 0.11 -0.30 -0.04 4.32 3.91 2qv3A1 THR 691 HG23 -0.39 0.02 -0.27 -0.04 1.22 0.54 2qv3A1 GLU 692 H -0.16 0.15 0.12 -0.55 8.60 8.16 2qv3A1 GLU 692 HA -0.08 0.23 0.64 -0.75 4.29 4.32 2qv3A1 GLU 692 HB2 0.20 -0.02 0.00 -0.04 2.09 2.23 2qv3A1 GLU 692 HB3 0.01 -0.01 0.11 -0.04 1.99 2.06 2qv3A1 GLU 692 HG2 0.03 -0.01 -0.47 -0.04 2.34 1.85 2qv3A1 GLU 692 HG3 0.12 0.02 -0.18 -0.04 2.34 2.26 2qv3A1 HIS 693 H -0.05 0.73 0.41 -0.55 8.41 8.95 2qv3A1 HIS 693 HA -0.01 0.11 0.79 -0.75 4.63 4.75 2qv3A1 HIS 693 HB2 -0.04 -0.05 0.22 -0.04 3.26 3.36 2qv3A1 HIS 693 HB3 -0.04 -0.03 0.03 -0.04 3.20 3.11 2qv3A1 HIS 693 HD2 -0.03 -0.06 0.02 -0.04 6.97 6.85 2qv3A1 HIS 693 HE1 -0.02 0.05 0.13 -0.04 7.75 7.87 2qv3A1 VAL 694 H 0.05 0.23 0.11 -0.55 8.24 8.08 2qv3A1 VAL 694 HA 0.04 0.06 0.70 -0.75 4.13 4.18 2qv3A1 VAL 694 HB 0.04 -0.00 0.06 -0.04 2.12 2.18 2qv3A1 VAL 694 HG13 0.04 -0.02 -0.19 -0.04 0.97 0.76 2qv3A1 VAL 694 HG23 0.02 0.02 -0.09 -0.04 0.95 0.86 2qv3A1 LEU 695 H 0.01 0.64 0.48 -0.55 8.37 8.95 2qv3A1 LEU 695 HA -0.07 0.17 0.34 -0.75 4.35 4.03 2qv3A1 LEU 695 HB2 -0.04 0.17 0.04 -0.04 1.64 1.77 2qv3A1 LEU 695 HB3 -0.12 -0.02 -0.11 -0.04 1.64 1.34 2qv3A1 LEU 695 HG -0.83 -0.00 -0.08 -0.04 1.64 0.68 2qv3A1 LEU 695 HD13 -0.32 0.02 -0.21 -0.04 0.93 0.38 2qv3A1 LEU 695 HD23 -0.08 -0.02 -0.18 -0.04 0.89 0.57 2qv3A1 LEU 696 H 0.06 0.33 0.25 -0.55 8.37 8.45 2qv3A1 LEU 696 HA 0.05 0.32 0.72 -0.75 4.35 4.69 2qv3A1 LEU 696 HB2 0.14 0.03 -0.14 -0.04 1.64 1.63 2qv3A1 LEU 696 HB3 0.07 -0.13 0.02 -0.04 1.64 1.55 2qv3A1 LEU 696 HG -0.02 0.20 0.05 -0.04 1.64 1.84 2qv3A1 LEU 696 HD13 0.15 -0.02 -0.08 -0.04 0.93 0.95 2qv3A1 LEU 696 HD23 0.01 -0.02 -0.32 -0.04 0.89 0.52 2qv3A1 LYS 697 H 0.00 0.69 0.26 -0.55 8.42 8.82 2qv3A1 LYS 697 HA 0.01 0.23 0.84 -0.75 4.32 4.65 2qv3A1 LYS 697 HB2 0.02 -0.06 -0.14 -0.04 1.87 1.65 2qv3A1 LYS 697 HB3 0.01 -0.04 0.08 -0.04 1.79 1.79 2qv3A1 LYS 697 HG2 0.01 -0.06 -0.04 -0.04 1.46 1.33 2qv3A1 LYS 697 HG3 0.00 0.10 -0.06 -0.04 1.46 1.46 2qv3A1 LYS 697 HD2 0.02 0.11 0.19 -0.04 1.69 1.97 2qv3A1 LYS 697 HD3 0.02 -0.10 -0.03 -0.04 1.68 1.54 2qv3A1 LYS 697 HE2 0.01 -0.13 -0.12 -0.04 2.99 2.71 2qv3A1 LYS 697 HE3 0.01 -0.07 -0.04 -0.04 2.99 2.85 2qv3A1 ALA 698 H -0.00 0.56 0.23 -0.55 8.40 8.64 2qv3A1 ALA 698 HA -0.01 0.35 0.74 -0.75 4.34 4.66 2qv3A1 ALA 698 HB3 -0.02 0.01 -0.09 -0.04 1.41 1.27 2qv3A1 LYS 699 H -0.01 0.47 0.14 -0.55 8.42 8.46 2qv3A1 LYS 699 HA -0.01 0.02 0.64 -0.75 4.32 4.22 2qv3A1 LYS 699 HB2 -0.01 0.09 0.13 -0.04 1.87 2.03 2qv3A1 LYS 699 HB3 -0.01 -0.09 -0.08 -0.04 1.79 1.56 2qv3A1 LYS 699 HG2 -0.01 -0.08 0.11 -0.04 1.46 1.45 2qv3A1 LYS 699 HG3 -0.01 0.08 0.12 -0.04 1.46 1.61 2qv3A1 LYS 699 HD2 -0.01 -0.04 0.14 -0.04 1.69 1.74 2qv3A1 LYS 699 HD3 -0.01 -0.10 0.06 -0.04 1.68 1.59 2qv3A1 LYS 699 HE2 -0.01 -0.10 0.08 -0.04 2.99 2.92 2qv3A1 LYS 699 HE3 -0.01 0.28 0.19 -0.04 2.99 3.41 2qv3A1 ILE 700 H -0.03 0.28 -0.08 -0.55 8.25 7.87 2qv3A1 ILE 700 HA -0.02 0.39 0.60 -0.75 4.18 4.40 2qv3A1 ILE 700 HB -0.02 0.10 -0.05 -0.04 1.89 1.88 2qv3A1 ILE 700 HG12 -0.04 0.03 -0.09 -0.04 1.49 1.35 2qv3A1 ILE 700 HG13 -0.01 0.03 0.16 -0.04 1.21 1.34 2qv3A1 ILE 700 HG23 -0.03 -0.04 -0.11 -0.04 0.93 0.70 2qv3A1 ILE 700 HD13 -0.02 -0.03 -0.03 -0.04 0.88 0.76 2qv3A1 ILE 701 H -0.05 0.45 0.21 -0.55 8.25 8.31 2qv3A1 ILE 701 HA -0.18 0.17 0.89 -0.75 4.18 4.30 2qv3A1 ILE 701 HB -0.11 0.07 -0.03 -0.04 1.89 1.78 2qv3A1 ILE 701 HG12 -0.08 -0.01 -0.29 -0.04 1.49 1.07 2qv3A1 ILE 701 HG13 -0.04 0.10 -0.54 -0.04 1.21 0.69 2qv3A1 ILE 701 HG23 -0.60 -0.03 -0.24 -0.04 0.93 0.02 2qv3A1 ILE 701 HD13 -0.02 0.01 -0.45 -0.04 0.88 0.38 2qv3A1 GLY 702 H -0.25 0.72 0.32 -0.55 8.43 8.68 2qv3A1 GLY 702 HA2 -0.14 0.13 0.84 -0.51 4.01 4.32 2qv3A1 GLY 702 HA3 -0.15 0.03 0.33 -0.51 4.01 3.70 2qv3A1 TYR 703 H 0.07 0.19 0.12 -0.55 8.29 8.12 2qv3A1 TYR 703 HA 0.06 0.34 0.85 -0.75 4.56 5.06 2qv3A1 TYR 703 HB2 0.08 -0.12 -0.02 -0.04 3.06 2.95 2qv3A1 TYR 703 HB3 0.33 0.09 -0.08 -0.04 2.98 3.28 2qv3A1 TYR 703 HD2 -0.20 0.01 -0.11 -0.04 7.15 6.82 2qv3A1 TYR 703 HE2 -0.58 0.03 -0.26 -0.04 6.85 6.00 2qv3A1 GLY 704 H -0.19 0.66 0.35 -0.55 8.43 8.70 2qv3A1 GLY 704 HA2 -0.18 0.09 0.81 -0.51 4.01 4.22 2qv3A1 GLY 704 HA3 -0.21 0.03 0.27 -0.51 4.01 3.59 2qv3A1 ASN 705 H -0.31 0.20 0.14 -0.55 8.53 8.02 2qv3A1 ASN 705 HA -0.72 0.27 0.97 -0.75 4.76 4.52 2qv3A1 ASN 705 HB2 -0.18 0.04 0.06 -0.04 2.88 2.76 2qv3A1 ASN 705 HB3 -0.14 -0.02 0.16 -0.04 2.79 2.75 2qv3A1 ASN 705 HD21 -0.01 0.06 -0.20 -0.04 7.03 6.85 2qv3A1 ASN 705 HD22 0.11 0.03 -0.09 -0.04 7.74 7.75 2qv3A1 VAL 706 H -0.23 0.83 0.33 -0.55 8.24 8.63 2qv3A1 VAL 706 HA -0.11 0.10 0.42 -0.75 4.13 3.78 2qv3A1 VAL 706 HB -0.11 0.22 0.10 -0.04 2.12 2.29 2qv3A1 VAL 706 HG13 -0.05 -0.01 -0.13 -0.04 0.97 0.74 2qv3A1 VAL 706 HG23 -0.11 -0.00 -0.07 -0.04 0.95 0.72 2qv3A1 SER 707 H -0.08 0.07 -0.14 -0.55 8.46 7.77 2qv3A1 SER 707 HA -0.04 0.37 1.12 -0.75 4.49 5.19 2qv3A1 SER 707 HB2 -0.01 0.12 0.09 -0.04 3.95 4.11 2qv3A1 SER 707 HB3 -0.02 0.07 -0.08 -0.04 3.93 3.86 2qv3A1 THR 708 H -0.06 0.15 -0.31 -0.55 8.28 7.51 2qv3A1 THR 708 HA -0.03 0.10 0.39 -0.75 4.39 4.10 2qv3A1 THR 708 HB -0.05 0.05 0.00 -0.04 4.32 4.28 2qv3A1 THR 708 HG23 -0.02 0.00 -0.06 -0.04 1.22 1.11 2qv3A1 GLY 709 H -0.03 0.07 -0.55 -0.55 8.43 7.38 2qv3A1 GLY 709 HA2 -0.01 0.02 0.48 -0.51 4.01 3.99 2qv3A1 GLY 709 HA3 -0.02 -0.01 0.28 -0.51 4.01 3.74 2qv3A1 THR 710 H -0.01 0.57 -0.93 -0.55 8.28 7.36 2qv3A1 THR 710 HA 0.00 -0.15 0.17 -0.75 4.39 3.66 2qv3A1 THR 710 HB 0.00 0.19 0.18 -0.04 4.32 4.65 2qv3A1 THR 710 HG23 0.01 0.03 -0.10 -0.04 1.22 1.12 2qv3A1 ASN 711 H 0.01 0.04 0.11 -0.55 8.53 8.14 2qv3A1 ASN 711 HA 0.01 -0.02 0.28 -0.75 4.76 4.28 2qv3A1 ASN 711 HB2 0.02 0.21 0.05 -0.04 2.88 3.12 2qv3A1 ASN 711 HB3 0.02 -0.03 0.13 -0.04 2.79 2.87 2qv3A1 ASN 711 HD21 0.03 0.04 -0.03 -0.04 7.03 7.03 2qv3A1 ASN 711 HD22 0.02 -0.02 0.03 -0.04 7.74 7.73 2qv3A1 GLY 712 H 0.01 -0.03 -0.00 -0.55 8.43 7.86 2qv3A1 GLY 712 HA2 0.00 -0.02 0.28 -0.51 4.01 3.77 2qv3A1 GLY 712 HA3 0.01 0.17 0.44 -0.51 4.01 4.12 2qv3A1 ILE 713 H 0.00 0.12 0.07 -0.55 8.25 7.89 2qv3A1 ILE 713 HA -0.00 0.15 0.73 -0.75 4.18 4.31 2qv3A1 ILE 713 HB 0.00 -0.03 0.10 -0.04 1.89 1.91 2qv3A1 ILE 713 HG12 -0.01 0.02 -0.02 -0.04 1.49 1.44 2qv3A1 ILE 713 HG13 -0.00 -0.04 -0.23 -0.04 1.21 0.89 2qv3A1 ILE 713 HG23 -0.00 0.04 -0.06 -0.04 0.93 0.86 2qv3A1 ILE 713 HD13 -0.00 -0.01 -0.02 -0.04 0.88 0.81 2qv3A1 SER 714 H 0.00 0.10 0.13 -0.55 8.46 8.14 2qv3A1 SER 714 HA 0.02 0.09 0.42 -0.75 4.49 4.27 2qv3A1 SER 714 HB2 0.01 0.09 0.10 -0.04 3.95 4.11 2qv3A1 SER 714 HB3 0.01 0.02 0.10 -0.04 3.93 4.02 2qv3A1 ASN 715 H 0.02 0.14 0.17 -0.55 8.53 8.31 2qv3A1 ASN 715 HA 0.01 0.18 0.70 -0.75 4.76 4.89 2qv3A1 ASN 715 HB2 0.01 0.04 0.13 -0.04 2.88 3.02 2qv3A1 ASN 715 HB3 0.02 -0.01 0.06 -0.04 2.79 2.81 2qv3A1 ASN 715 HD21 0.01 -0.01 0.04 -0.04 7.03 7.02 2qv3A1 ASN 715 HD22 0.01 0.01 0.03 -0.04 7.74 7.76 2qv3A1 VAL 716 H 0.02 0.02 -0.18 -0.55 8.24 7.54 2qv3A1 VAL 716 HA 0.01 0.04 0.37 -0.75 4.13 3.79 2qv3A1 VAL 716 HB 0.02 -0.01 0.06 -0.04 2.12 2.14 2qv3A1 VAL 716 HG13 0.00 0.02 -0.15 -0.04 0.97 0.80 2qv3A1 VAL 716 HG23 0.02 0.01 -0.03 -0.04 0.95 0.91 2qv3A1 ASN 717 H 0.00 0.13 0.19 -0.55 8.53 8.30 2qv3A1 ASN 717 HA 0.02 0.22 0.66 -0.75 4.76 4.90 2qv3A1 ASN 717 HB2 0.00 -0.04 0.19 -0.04 2.88 2.99 2qv3A1 ASN 717 HB3 0.00 0.14 0.15 -0.04 2.79 3.04 2qv3A1 ASN 717 HD21 -0.02 0.03 0.06 -0.04 7.03 7.06 2qv3A1 ASN 717 HD22 -0.01 0.10 0.11 -0.04 7.74 7.91 2qv3A1 LEU 718 H 0.04 0.20 0.16 -0.55 8.37 8.22 2qv3A1 LEU 718 HA 0.19 0.09 0.25 -0.75 4.35 4.12 2qv3A1 LEU 718 HB2 0.07 -0.01 0.20 -0.04 1.64 1.86 2qv3A1 LEU 718 HB3 0.18 0.04 -0.02 -0.04 1.64 1.81 2qv3A1 LEU 718 HG 0.12 0.02 -0.23 -0.04 1.64 1.51 2qv3A1 LEU 718 HD13 0.07 -0.01 -0.00 -0.04 0.93 0.94 2qv3A1 LEU 718 HD23 0.02 0.02 0.08 -0.04 0.89 0.97 2qv3A1 GLU 719 H -0.07 0.09 -0.16 -0.55 8.60 7.91 2qv3A1 GLU 719 HA -0.58 0.10 0.36 -0.75 4.29 3.41 2qv3A1 GLU 719 HB2 -0.12 -0.10 0.08 -0.04 2.09 1.91 2qv3A1 GLU 719 HB3 -0.20 0.15 0.06 -0.04 1.99 1.96 2qv3A1 GLU 719 HG2 -0.18 0.17 0.15 -0.04 2.34 2.44 2qv3A1 GLU 719 HG3 -0.64 -0.01 -0.02 -0.04 2.34 1.63 2qv3A1 GLU 720 H -0.05 0.16 -0.25 -0.55 8.60 7.91 2qv3A1 GLU 720 HA -0.05 0.10 0.47 -0.75 4.29 4.06 2qv3A1 GLU 720 HB2 -0.02 0.07 0.03 -0.04 2.09 2.13 2qv3A1 GLU 720 HB3 -0.02 0.04 0.01 -0.04 1.99 1.97 2qv3A1 GLU 720 HG2 -0.03 -0.10 0.03 -0.04 2.34 2.20 2qv3A1 GLU 720 HG3 -0.02 0.01 0.04 -0.04 2.34 2.33 2qv3A1 GLN 721 H -0.01 0.52 -0.15 -0.55 8.47 8.28 2qv3A1 GLN 721 HA -0.09 0.05 0.45 -0.75 4.36 4.01 2qv3A1 GLN 721 HB2 0.15 0.08 -0.03 -0.04 2.15 2.32 2qv3A1 GLN 721 HB3 -0.03 -0.01 -0.12 -0.04 2.02 1.82 2qv3A1 GLN 721 HG2 -0.02 -0.02 -0.05 -0.04 2.40 2.26 2qv3A1 GLN 721 HG3 0.03 0.11 -0.25 -0.04 2.39 2.24 2qv3A1 GLN 721 HE21 0.05 -0.09 -0.04 -0.04 6.97 6.85 2qv3A1 GLN 721 HE22 0.05 0.46 -0.17 -0.04 7.69 7.99 2qv3A1 PHE 722 H -0.07 0.42 -0.40 -0.55 8.34 7.74 2qv3A1 PHE 722 HA -0.86 0.03 0.27 -0.75 4.62 3.30 2qv3A1 PHE 722 HB2 -0.16 -0.03 0.04 -0.04 3.15 2.95 2qv3A1 PHE 722 HB3 -0.30 0.16 0.12 -0.04 3.06 2.99 2qv3A1 PHE 722 HD2 -0.11 0.02 -0.14 -0.04 7.28 7.01 2qv3A1 PHE 722 HE2 0.08 0.00 -0.09 -0.04 7.38 7.34 2qv3A1 PHE 722 HZ 0.11 0.02 -0.11 -0.04 7.32 7.29 2qv3A1 LYS 723 H -0.10 0.27 -0.33 -0.55 8.42 7.71 2qv3A1 LYS 723 HA -0.22 0.02 0.30 -0.75 4.32 3.66 2qv3A1 LYS 723 HB2 -0.07 0.11 0.14 -0.04 1.87 2.01 2qv3A1 LYS 723 HB3 -0.07 -0.01 0.01 -0.04 1.79 1.69 2qv3A1 LYS 723 HG2 0.03 -0.06 -0.11 -0.04 1.46 1.28 2qv3A1 LYS 723 HG3 0.01 0.30 0.06 -0.04 1.46 1.79 2qv3A1 LYS 723 HD2 -0.04 -0.04 -0.02 -0.04 1.69 1.56 2qv3A1 LYS 723 HD3 -0.02 0.01 -0.05 -0.04 1.68 1.58 2qv3A1 LYS 723 HE2 0.00 -0.15 -0.20 -0.04 2.99 2.60 2qv3A1 LYS 723 HE3 -0.04 0.01 -0.12 -0.04 2.99 2.80 2qv3A1 GLU 724 H -0.14 0.37 -0.34 -0.55 8.60 7.94 2qv3A1 GLU 724 HA 0.05 0.06 0.51 -0.75 4.29 4.16 2qv3A1 GLU 724 HB2 -0.11 0.25 0.05 -0.04 2.09 2.23 2qv3A1 GLU 724 HB3 0.16 -0.07 0.01 -0.04 1.99 2.05 2qv3A1 GLU 724 HG2 0.11 -0.03 -0.02 -0.04 2.34 2.36 2qv3A1 GLU 724 HG3 -0.01 0.21 0.06 -0.04 2.34 2.56 2qv3A1 ARG 725 H -0.39 0.45 -0.49 -0.55 8.46 7.48 2qv3A1 ARG 725 HA -0.09 0.17 0.64 -0.75 4.34 4.30 2qv3A1 ARG 725 HB2 -0.61 0.15 0.12 -0.04 1.90 1.52 2qv3A1 ARG 725 HB3 -0.23 -0.32 0.29 -0.04 1.80 1.50 2qv3A1 ARG 725 HG2 -0.12 0.18 -0.15 -0.04 1.67 1.54 2qv3A1 ARG 725 HG3 -0.26 -0.06 -0.36 -0.04 1.67 0.95 2qv3A1 ARG 725 HD2 -0.74 0.07 -0.11 -0.04 3.22 2.39 2qv3A1 ARG 725 HD3 -0.32 -0.08 -0.01 -0.04 3.22 2.77 2qv3A1 LEU 726 H -0.27 0.38 -0.47 -0.55 8.37 7.47 2qv3A1 LEU 726 HA -0.17 0.11 0.96 -0.75 4.35 4.49 2qv3A1 LEU 726 HB2 -0.47 -0.01 -0.00 -0.04 1.64 1.12 2qv3A1 LEU 726 HB3 -0.17 0.09 0.18 -0.04 1.64 1.71 2qv3A1 LEU 726 HG -0.03 -0.02 -0.05 -0.04 1.64 1.50 2qv3A1 LEU 726 HD13 0.09 -0.02 -0.09 -0.04 0.93 0.87 2qv3A1 LEU 726 HD23 -0.05 0.01 -0.31 -0.04 0.89 0.50 2qv3A1 ALA 727 H -0.00 0.79 0.23 -0.55 8.40 8.88 2qv3A1 ALA 727 HA -0.14 0.12 0.64 -0.75 4.34 4.20 2qv3A1 ALA 727 HB3 -0.05 0.01 0.02 -0.04 1.41 1.34 2qv3A1 LEU 728 H -0.29 0.14 0.26 -0.55 8.37 7.94 2qv3A1 LEU 728 HA -0.05 0.23 0.88 -0.75 4.35 4.66 2qv3A1 LEU 728 HB2 -0.19 -0.05 0.13 -0.04 1.64 1.49 2qv3A1 LEU 728 HB3 -0.18 0.01 0.01 -0.04 1.64 1.44 2qv3A1 LEU 728 HG -0.09 0.05 0.03 -0.04 1.64 1.59 2qv3A1 LEU 728 HD13 -0.10 -0.00 -0.34 -0.04 0.93 0.44 2qv3A1 LEU 728 HD23 -0.22 0.01 -0.06 -0.04 0.89 0.58 2qv3A1 TYR 729 H 0.12 0.62 0.37 -0.55 8.29 8.85 2qv3A1 TYR 729 HA -0.02 0.31 0.83 -0.75 4.56 4.92 2qv3A1 TYR 729 HB2 0.00 -0.10 0.11 -0.04 3.06 3.03 2qv3A1 TYR 729 HB3 -0.00 -0.13 -0.19 -0.04 2.98 2.62 2qv3A1 TYR 729 HD2 0.01 0.02 -0.44 -0.04 7.15 6.70 2qv3A1 TYR 729 HE2 0.02 0.05 -0.12 -0.04 6.85 6.76 2qv3A1 ASN 730 H 0.06 1.00 0.25 -0.55 8.53 9.29 2qv3A1 ASN 730 HA 0.04 -0.07 0.93 -0.75 4.76 4.90 2qv3A1 ASN 730 HB2 0.02 0.08 0.16 -0.04 2.88 3.09 2qv3A1 ASN 730 HB3 0.03 0.07 0.32 -0.04 2.79 3.17 2qv3A1 ASN 730 HD21 0.04 -0.07 0.05 -0.04 7.03 7.00 2qv3A1 ASN 730 HD22 0.04 0.67 0.23 -0.04 7.74 8.63 2qv3A1 ASN 731 H 0.06 0.03 0.09 -0.55 8.53 8.16 2qv3A1 ASN 731 HA 0.04 0.02 0.35 -0.75 4.76 4.41 2qv3A1 ASN 731 HB2 0.03 -0.02 -0.14 -0.04 2.88 2.70 2qv3A1 ASN 731 HB3 0.03 0.19 0.06 -0.04 2.79 3.03 2qv3A1 ASN 731 HD21 0.01 -0.00 0.04 -0.04 7.03 7.04 2qv3A1 ASN 731 HD22 0.02 0.04 0.10 -0.04 7.74 7.86 2qv3A1 ASN 732 H 0.10 -0.08 -0.27 -0.55 8.53 7.73 2qv3A1 ASN 732 HA 0.00 -0.06 0.20 -0.75 4.76 4.15 2qv3A1 ASN 732 HB2 0.01 0.34 0.00 -0.04 2.88 3.19 2qv3A1 ASN 732 HB3 -0.01 -0.00 0.19 -0.04 2.79 2.93 2qv3A1 ASN 732 HD21 -0.03 0.00 -0.08 -0.04 7.03 6.88 2qv3A1 ASN 732 HD22 -0.01 0.09 -0.15 -0.04 7.74 7.63 2qv3A1 ASN 733 H 0.11 0.50 -0.46 -0.55 8.53 8.14 2qv3A1 ASN 733 HA 0.12 0.18 0.87 -0.75 4.76 5.17 2qv3A1 ASN 733 HB2 0.05 0.19 0.14 -0.04 2.88 3.22 2qv3A1 ASN 733 HB3 0.03 0.04 -0.08 -0.04 2.79 2.74 2qv3A1 ASN 733 HD21 0.02 -0.06 0.02 -0.04 7.03 6.97 2qv3A1 ASN 733 HD22 0.05 0.08 -0.10 -0.04 7.74 7.73 2qv3A1 ARG 734 H 0.10 0.18 0.06 -0.55 8.46 8.24 2qv3A1 ARG 734 HA -0.52 0.05 0.56 -0.75 4.34 3.67 2qv3A1 ARG 734 HB2 -0.12 -0.02 0.13 -0.04 1.90 1.85 2qv3A1 ARG 734 HB3 -0.12 0.09 0.17 -0.04 1.80 1.90 2qv3A1 ARG 734 HG2 -0.27 -0.16 0.06 -0.04 1.67 1.26 2qv3A1 ARG 734 HG3 -0.73 -0.05 0.11 -0.04 1.67 0.96 2qv3A1 ARG 734 HD2 -0.13 -0.02 0.01 -0.04 3.22 3.04 2qv3A1 ARG 734 HD3 -0.14 0.10 0.06 -0.04 3.22 3.20 2qv3A1 MET 735 H -0.25 0.57 0.51 -0.55 8.47 8.75 2qv3A1 MET 735 HA -0.01 0.19 0.80 -0.75 4.52 4.75 2qv3A1 MET 735 HB2 -0.01 0.05 -0.06 -0.04 2.15 2.09 2qv3A1 MET 735 HB3 -0.02 0.05 -0.10 -0.04 2.03 1.92 2qv3A1 MET 735 HG2 -0.12 -0.12 -0.41 -0.04 2.63 1.94 2qv3A1 MET 735 HG3 -0.16 0.02 -0.24 -0.04 2.56 2.14 2qv3A1 MET 735 HE3 0.02 0.07 -0.10 -0.04 2.10 2.05 2qv3A1 ASP 736 H -0.21 0.08 0.28 -0.55 8.40 8.00 2qv3A1 ASP 736 HA -0.16 0.19 0.71 -0.75 4.63 4.62 2qv3A1 ASP 736 HB2 -0.15 0.10 0.14 -0.04 2.71 2.76 2qv3A1 ASP 736 HB3 -0.18 -0.11 0.20 -0.04 2.70 2.58 2qv3A1 THR 737 H -0.16 0.12 -0.18 -0.55 8.28 7.51 2qv3A1 THR 737 HA -0.22 0.30 0.91 -0.75 4.39 4.63 2qv3A1 THR 737 HB -0.19 -0.07 -0.03 -0.04 4.32 3.99 2qv3A1 THR 737 HG23 -0.35 -0.01 -0.35 -0.04 1.22 0.46 2qv3A1 CYS 738 H 0.10 0.81 0.23 -0.55 8.50 9.09 2qv3A1 CYS 738 HA -0.02 0.10 0.83 -0.75 4.58 4.73 2qv3A1 CYS 738 HB2 0.44 0.01 0.16 -0.04 2.97 3.54 2qv3A1 CYS 738 HB3 0.06 -0.02 -0.03 -0.04 2.97 2.94 2qv3A1 VAL 739 H -0.11 0.21 0.15 -0.55 8.24 7.94 2qv3A1 VAL 739 HA -0.19 0.14 0.77 -0.75 4.13 4.10 2qv3A1 VAL 739 HB -0.11 -0.03 0.21 -0.04 2.12 2.15 2qv3A1 VAL 739 HG13 -0.07 0.03 -0.15 -0.04 0.97 0.74 2qv3A1 VAL 739 HG23 -0.54 0.01 -0.08 -0.04 0.95 0.30 2qv3A1 VAL 740 H -0.05 0.75 0.29 -0.55 8.24 8.67 2qv3A1 VAL 740 HA -0.04 0.02 0.93 -0.75 4.13 4.28 2qv3A1 VAL 740 HB -0.04 0.34 0.16 -0.04 2.12 2.54 2qv3A1 VAL 740 HG13 -0.07 -0.07 -0.26 -0.04 0.97 0.53 2qv3A1 VAL 740 HG23 -0.05 0.05 -0.22 -0.04 0.95 0.69 2qv3A1 ARG 741 H -0.03 0.12 0.21 -0.55 8.46 8.21 2qv3A1 ARG 741 HA -0.01 0.14 0.90 -0.75 4.34 4.61 2qv3A1 ARG 741 HB2 -0.01 -0.03 0.00 -0.04 1.90 1.82 2qv3A1 ARG 741 HB3 -0.00 0.03 0.09 -0.04 1.80 1.88 2qv3A1 ARG 741 HG2 -0.00 0.05 -0.11 -0.04 1.67 1.56 2qv3A1 ARG 741 HG3 -0.02 0.00 -0.15 -0.04 1.67 1.47 2qv3A1 ARG 741 HD2 0.00 -0.05 -0.06 -0.04 3.22 3.07 2qv3A1 ARG 741 HD3 0.01 0.02 -0.15 -0.04 3.22 3.05 2qv3A1 ASN 742 H -0.03 0.06 0.22 -0.55 8.53 8.23 2qv3A1 ASN 742 HA -0.02 0.24 0.59 -0.75 4.76 4.81 2qv3A1 ASN 742 HB2 -0.01 -0.06 0.19 -0.04 2.88 2.96 2qv3A1 ASN 742 HB3 -0.01 0.22 -0.04 -0.04 2.79 2.92 2qv3A1 ASN 742 HD21 -0.01 0.07 -0.03 -0.04 7.03 7.03 2qv3A1 ASN 742 HD22 -0.01 0.12 -0.07 -0.04 7.74 7.74 2qv3A1 THR 743 H -0.02 0.25 0.13 -0.55 8.28 8.09 2qv3A1 THR 743 HA -0.04 0.12 0.51 -0.75 4.39 4.23 2qv3A1 THR 743 HB -0.02 0.00 0.16 -0.04 4.32 4.42 2qv3A1 THR 743 HG23 -0.02 0.02 -0.15 -0.04 1.22 1.03 2qv3A1 ASP 744 H -0.02 0.11 -0.15 -0.55 8.40 7.78 2qv3A1 ASP 744 HA -0.03 0.15 0.47 -0.75 4.63 4.46 2qv3A1 ASP 744 HB2 -0.01 -0.04 0.09 -0.04 2.71 2.70 2qv3A1 ASP 744 HB3 -0.01 0.07 -0.04 -0.04 2.70 2.67 2qv3A1 ASP 745 H -0.03 0.09 -0.23 -0.55 8.40 7.68 2qv3A1 ASP 745 HA -0.03 0.11 0.56 -0.75 4.63 4.51 2qv3A1 ASP 745 HB2 -0.04 0.04 0.28 -0.04 2.71 2.95 2qv3A1 ASP 745 HB3 -0.04 0.23 0.16 -0.04 2.70 3.01 2qv3A1 ILE 746 H -0.07 0.30 -0.11 -0.55 8.25 7.82 2qv3A1 ILE 746 HA -0.16 0.05 0.45 -0.75 4.18 3.76 2qv3A1 ILE 746 HB -0.08 0.19 0.17 -0.04 1.89 2.13 2qv3A1 ILE 746 HG12 -0.15 0.04 -0.04 -0.04 1.49 1.31 2qv3A1 ILE 746 HG13 -0.09 0.01 -0.02 -0.04 1.21 1.06 2qv3A1 ILE 746 HG23 -0.20 0.05 -0.04 -0.04 0.93 0.71 2qv3A1 ILE 746 HD13 -0.06 0.01 -0.16 -0.04 0.88 0.63 2qv3A1 LYS 747 H -0.07 0.28 -0.27 -0.55 8.42 7.81 2qv3A1 LYS 747 HA -0.09 0.07 0.27 -0.75 4.32 3.82 2qv3A1 LYS 747 HB2 -0.04 0.09 0.19 -0.04 1.87 2.07 2qv3A1 LYS 747 HB3 -0.04 -0.03 0.02 -0.04 1.79 1.70 2qv3A1 LYS 747 HG2 -0.04 0.22 0.17 -0.04 1.46 1.77 2qv3A1 LYS 747 HG3 -0.04 0.06 0.12 -0.04 1.46 1.56 2qv3A1 LYS 747 HD2 -0.02 -0.10 0.06 -0.04 1.69 1.59 2qv3A1 LYS 747 HD3 -0.02 -0.01 0.05 -0.04 1.68 1.66 2qv3A1 LYS 747 HE2 -0.02 0.17 0.04 -0.04 2.99 3.15 2qv3A1 LYS 747 HE3 -0.02 -0.11 -0.05 -0.04 2.99 2.77 2qv3A1 ALA 748 H -0.04 0.51 -0.02 -0.55 8.40 8.30 2qv3A1 ALA 748 HA -0.02 0.03 0.41 -0.75 4.34 4.00 2qv3A1 ALA 748 HB3 -0.01 0.02 0.16 -0.04 1.41 1.54 2qv3A1 CYS 749 H -0.07 0.53 -0.26 -0.55 8.50 8.15 2qv3A1 CYS 749 HA -0.02 0.08 0.42 -0.75 4.58 4.30 2qv3A1 CYS 749 HB2 -0.05 0.01 0.07 -0.04 2.97 2.96 2qv3A1 CYS 749 HB3 -0.15 0.06 0.13 -0.04 2.97 2.97 2qv3A1 GLY 750 H -0.16 0.71 -0.06 -0.55 8.43 8.37 2qv3A1 GLY 750 HA2 -0.18 -0.08 0.52 -0.51 4.01 3.76 2qv3A1 GLY 750 HA3 -0.15 0.00 0.28 -0.51 4.01 3.63 2qv3A1 MET 751 H -0.05 0.80 -0.22 -0.55 8.47 8.46 2qv3A1 MET 751 HA -0.02 -0.06 0.40 -0.75 4.52 4.09 2qv3A1 MET 751 HB2 -0.02 0.10 0.14 -0.04 2.15 2.32 2qv3A1 MET 751 HB3 -0.01 0.13 0.07 -0.04 2.03 2.18 2qv3A1 MET 751 HG2 -0.00 -0.03 -0.01 -0.04 2.63 2.55 2qv3A1 MET 751 HG3 -0.00 -0.02 0.01 -0.04 2.56 2.51 2qv3A1 MET 751 HE3 -0.01 -0.01 -0.06 -0.04 2.10 1.98 2qv3A1 ALA 752 H -0.01 0.47 -0.03 -0.55 8.40 8.28 2qv3A1 ALA 752 HA 0.02 -0.02 0.46 -0.75 4.34 4.05 2qv3A1 ALA 752 HB3 0.01 -0.03 -0.01 -0.04 1.41 1.34 2qv3A1 ILE 753 H 0.01 0.52 -0.05 -0.55 8.25 8.19 2qv3A1 ILE 753 HA 0.08 0.11 0.64 -0.75 4.18 4.26 2qv3A1 ILE 753 HB 0.16 -0.00 0.15 -0.04 1.89 2.15 2qv3A1 ILE 753 HG12 -0.03 0.20 0.04 -0.04 1.49 1.66 2qv3A1 ILE 753 HG13 -0.00 -0.10 -0.20 -0.04 1.21 0.86 2qv3A1 ILE 753 HG23 0.23 0.01 0.01 -0.04 0.93 1.14 2qv3A1 ILE 753 HD13 -0.09 0.03 -0.00 -0.04 0.88 0.78 2qv3A1 GLY 754 H 0.01 0.24 -0.42 -0.55 8.43 7.71 2qv3A1 GLY 754 HA2 0.00 0.02 0.26 -0.51 4.01 3.78 2qv3A1 GLY 754 HA3 0.02 0.02 0.33 -0.51 4.01 3.87 2qv3A1 ASN 755 H -0.05 0.40 -0.02 -0.55 8.53 8.32 2qv3A1 ASN 755 HA -0.02 0.12 0.88 -0.75 4.76 4.98 2qv3A1 ASN 755 HB2 -0.07 0.17 0.01 -0.04 2.88 2.95 2qv3A1 ASN 755 HB3 -0.16 -0.01 0.18 -0.04 2.79 2.76 2qv3A1 ASN 755 HD21 0.02 -0.00 -0.02 -0.04 7.03 6.99 2qv3A1 ASN 755 HD22 -0.06 0.11 0.01 -0.04 7.74 7.76 2qv3A1 GLN 756 H -0.01 0.28 0.12 -0.55 8.47 8.32 2qv3A1 GLN 756 HA -0.02 0.10 0.29 -0.75 4.36 3.98 2qv3A1 GLN 756 HB2 0.00 -0.00 0.04 -0.04 2.15 2.15 2qv3A1 GLN 756 HB3 -0.00 0.01 0.06 -0.04 2.02 2.04 2qv3A1 GLN 756 HG2 -0.00 0.09 0.08 -0.04 2.40 2.53 2qv3A1 GLN 756 HG3 0.00 0.02 0.04 -0.04 2.39 2.40 2qv3A1 GLN 756 HE21 -0.00 0.02 -0.02 -0.04 6.97 6.93 2qv3A1 GLN 756 HE22 -0.00 -0.02 -0.00 -0.04 7.69 7.63 2qv3A1 SER 757 H 0.00 0.13 -0.18 -0.55 8.46 7.86 2qv3A1 SER 757 HA 0.03 0.12 0.63 -0.75 4.49 4.52 2qv3A1 SER 757 HB2 0.12 0.04 0.06 -0.04 3.95 4.12 2qv3A1 SER 757 HB3 0.05 0.03 0.02 -0.04 3.93 3.99 2qv3A1 MET 758 H -0.15 0.18 -0.29 -0.55 8.47 7.67 2qv3A1 MET 758 HA -0.40 0.10 0.45 -0.75 4.52 3.91 2qv3A1 MET 758 HB2 -0.31 0.12 0.17 -0.04 2.15 2.09 2qv3A1 MET 758 HB3 -0.43 0.16 0.02 -0.04 2.03 1.73 2qv3A1 MET 758 HG2 -2.10 -0.00 -0.02 -0.04 2.63 0.46 2qv3A1 MET 758 HG3 -0.77 -0.08 -0.02 -0.04 2.56 1.64 2qv3A1 MET 758 HE3 -0.56 0.03 0.01 -0.04 2.10 1.55 2qv3A1 VAL 759 H -0.09 0.27 -0.16 -0.55 8.24 7.71 2qv3A1 VAL 759 HA -0.06 0.02 0.50 -0.75 4.13 3.83 2qv3A1 VAL 759 HB -0.03 0.08 0.07 -0.04 2.12 2.20 2qv3A1 VAL 759 HG13 -0.02 -0.01 -0.07 -0.04 0.97 0.82 2qv3A1 VAL 759 HG23 -0.05 0.08 -0.10 -0.04 0.95 0.84 2qv3A1 ASN 760 H -0.01 0.32 -0.15 -0.55 8.53 8.13 2qv3A1 ASN 760 HA -0.00 0.09 0.40 -0.75 4.76 4.49 2qv3A1 ASN 760 HB2 0.01 -0.01 0.11 -0.04 2.88 2.95 2qv3A1 ASN 760 HB3 0.01 -0.04 -0.00 -0.04 2.79 2.72 2qv3A1 ASN 760 HD21 0.00 -0.03 -0.01 -0.04 7.03 6.94 2qv3A1 ASN 760 HD22 0.01 -0.05 -0.05 -0.04 7.74 7.60 2qv3A1 ASN 761 H 0.05 0.48 -0.21 -0.55 8.53 8.30 2qv3A1 ASN 761 HA 0.03 0.18 0.83 -0.75 4.76 5.05 2qv3A1 ASN 761 HB2 0.07 0.07 0.18 -0.04 2.88 3.16 2qv3A1 ASN 761 HB3 0.03 -0.12 0.12 -0.04 2.79 2.78 2qv3A1 ASN 761 HD21 0.01 0.00 -0.03 -0.04 7.03 6.97 2qv3A1 ASN 761 HD22 0.01 -0.05 0.01 -0.04 7.74 7.66 2qv3A1 PRO 762 HA 0.06 0.12 0.30 -0.51 4.44 4.42 2qv3A1 PRO 762 HB2 -0.01 -0.12 0.03 -0.04 2.28 2.14 2qv3A1 PRO 762 HB3 -0.04 0.14 0.09 -0.04 2.02 2.17 2qv3A1 PRO 762 HG2 -0.00 -0.08 0.03 -0.04 2.03 1.93 2qv3A1 PRO 762 HG3 -0.02 0.11 0.02 -0.04 2.03 2.10 2qv3A1 PRO 762 HD2 0.01 0.10 -0.05 -0.04 3.68 3.71 2qv3A1 PRO 762 HD3 -0.00 0.33 -0.48 -0.04 3.65 3.45 2qv3A1 ASP 763 H 0.02 0.18 -0.24 -0.55 8.40 7.81 2qv3A1 ASP 763 HA -0.00 0.05 0.39 -0.75 4.63 4.31 2qv3A1 ASP 763 HB2 -0.00 0.05 -0.00 -0.04 2.71 2.72 2qv3A1 ASP 763 HB3 -0.00 0.01 0.12 -0.04 2.70 2.78 2qv3A1 ASN 764 H 0.04 0.49 -0.45 -0.55 8.53 8.06 2qv3A1 ASN 764 HA -0.10 0.07 0.71 -0.75 4.76 4.69 2qv3A1 ASN 764 HB2 -0.04 0.40 0.12 -0.04 2.88 3.31 2qv3A1 ASN 764 HB3 -0.53 -0.07 -0.01 -0.04 2.79 2.14 2qv3A1 ASN 764 HD21 -0.03 -0.04 0.02 -0.04 7.03 6.94 2qv3A1 ASN 764 HD22 -0.05 0.00 0.02 -0.04 7.74 7.67 2qv3A1 TYR 765 H 0.08 0.60 -0.18 -0.55 8.29 8.24 2qv3A1 TYR 765 HA -0.52 0.16 0.76 -0.75 4.56 4.20 2qv3A1 TYR 765 HB2 -0.30 0.08 0.11 -0.04 3.06 2.90 2qv3A1 TYR 765 HB3 -0.62 -0.03 0.11 -0.04 2.98 2.40 2qv3A1 TYR 765 HD2 -0.14 0.06 -0.07 -0.04 7.15 6.95 2qv3A1 TYR 765 HE2 -0.06 0.15 -0.20 -0.04 6.85 6.70 2qv3A1 LYS 766 H -0.07 0.29 -0.37 -0.55 8.42 7.72 2qv3A1 LYS 766 HA -0.06 0.02 0.34 -0.75 4.32 3.86 2qv3A1 LYS 766 HB2 -0.01 0.12 0.10 -0.04 1.87 2.04 2qv3A1 LYS 766 HB3 0.02 0.02 0.01 -0.04 1.79 1.79 2qv3A1 LYS 766 HG2 0.00 0.03 -0.04 -0.04 1.46 1.41 2qv3A1 LYS 766 HG3 -0.01 -0.06 0.05 -0.04 1.46 1.40 2qv3A1 LYS 766 HD2 -0.00 -0.02 0.03 -0.04 1.69 1.66 2qv3A1 LYS 766 HD3 0.01 0.03 0.00 -0.04 1.68 1.69 2qv3A1 LYS 766 HE2 0.01 0.02 -0.03 -0.04 2.99 2.95 2qv3A1 LYS 766 HE3 0.00 -0.02 -0.00 -0.04 2.99 2.93 2qv3A1 TYR 767 H 0.02 0.08 -0.33 -0.55 8.29 7.51 2qv3A1 TYR 767 HA 0.00 0.10 0.43 -0.75 4.56 4.34 2qv3A1 TYR 767 HB2 0.00 0.08 0.08 -0.04 3.06 3.18 2qv3A1 TYR 767 HB3 -0.02 -0.04 0.06 -0.04 2.98 2.94 2qv3A1 TYR 767 HD2 -0.03 0.05 -0.15 -0.04 7.15 6.98 2qv3A1 TYR 767 HE2 -0.14 0.12 -0.16 -0.04 6.85 6.63 2qv3A1 LEU 768 H -0.42 0.45 -0.46 -0.55 8.37 7.39 2qv3A1 LEU 768 HA 0.00 0.14 0.65 -0.75 4.35 4.39 2qv3A1 LEU 768 HB2 -0.36 0.30 0.09 -0.04 1.64 1.63 2qv3A1 LEU 768 HB3 -0.15 -0.08 -0.08 -0.04 1.64 1.29 2qv3A1 LEU 768 HG -0.12 -0.00 -0.01 -0.04 1.64 1.46 2qv3A1 LEU 768 HD13 -0.03 -0.01 -0.11 -0.04 0.93 0.74 2qv3A1 LEU 768 HD23 -0.44 -0.02 -0.03 -0.04 0.89 0.36 2qv3A1 ILE 769 H -0.06 0.42 -0.22 -0.55 8.25 7.85 2qv3A1 ILE 769 HA -0.03 -0.01 0.32 -0.75 4.18 3.71 2qv3A1 ILE 769 HB -0.02 0.19 0.13 -0.04 1.89 2.16 2qv3A1 ILE 769 HG12 -0.04 -0.14 -0.35 -0.04 1.49 0.93 2qv3A1 ILE 769 HG13 -0.06 0.01 -0.13 -0.04 1.21 1.00 2qv3A1 ILE 769 HG23 -0.01 -0.00 -0.21 -0.04 0.93 0.67 2qv3A1 ILE 769 HD13 -0.02 -0.02 -0.05 -0.04 0.88 0.75 2qv3A1 GLY 770 H -0.01 0.49 0.37 -0.55 8.43 8.74 2qv3A1 GLY 770 HA2 0.01 -0.06 0.44 -0.51 4.01 3.89 2qv3A1 GLY 770 HA3 0.02 0.11 0.80 -0.51 4.01 4.43 2qv3A1 LYS 771 H 0.01 0.45 0.19 -0.55 8.42 8.50 2qv3A1 LYS 771 HA 0.04 0.21 1.05 -0.75 4.32 4.87 2qv3A1 LYS 771 HB2 0.06 0.14 0.06 -0.04 1.87 2.08 2qv3A1 LYS 771 HB3 0.09 -0.08 -0.05 -0.04 1.79 1.71 2qv3A1 LYS 771 HG2 0.05 -0.03 -0.59 -0.04 1.46 0.84 2qv3A1 LYS 771 HG3 0.09 0.15 -0.11 -0.04 1.46 1.55 2qv3A1 LYS 771 HD2 0.08 -0.08 -0.24 -0.04 1.69 1.41 2qv3A1 LYS 771 HD3 0.06 -0.01 -0.31 -0.04 1.68 1.39 2qv3A1 LYS 771 HE2 0.10 0.08 -0.07 -0.04 2.99 3.06 2qv3A1 LYS 771 HE3 0.07 -0.09 -0.14 -0.04 2.99 2.80 2qv3A1 ALA 772 H 0.02 0.75 0.33 -0.55 8.40 8.95 2qv3A1 ALA 772 HA -0.12 0.21 0.90 -0.75 4.34 4.57 2qv3A1 ALA 772 HB3 -0.22 -0.02 0.00 -0.04 1.41 1.13 2qv3A1 TRP 773 H 0.12 0.78 0.25 -0.55 7.97 8.57 2qv3A1 TRP 773 HA -0.02 0.31 1.05 -0.75 4.62 5.21 2qv3A1 TRP 773 HB2 -0.02 -0.00 -0.00 -0.04 3.23 3.17 2qv3A1 TRP 773 HB3 -0.06 -0.05 0.14 -0.04 3.23 3.22 2qv3A1 TRP 773 HD1 0.05 0.07 -0.03 -0.04 7.22 7.27 2qv3A1 TRP 773 HE1 0.05 -0.02 -0.07 -0.04 10.20 10.12 2qv3A1 TRP 773 HE3 -0.07 -0.13 -0.14 -0.04 7.59 7.21 2qv3A1 TRP 773 HZ2 0.02 -0.02 -0.65 -0.04 7.44 6.75 2qv3A1 TRP 773 HZ3 -0.04 0.05 -0.12 -0.04 7.13 6.97 2qv3A1 TRP 773 HH2 -0.00 0.25 -0.21 -0.04 7.19 7.19 2qv3A1 LYS 774 H -0.55 0.79 0.35 -0.55 8.42 8.45 2qv3A1 LYS 774 HA -0.45 0.14 0.74 -0.75 4.32 4.00 2qv3A1 LYS 774 HB2 -0.34 -0.03 0.20 -0.04 1.87 1.66 2qv3A1 LYS 774 HB3 -0.32 0.00 -0.08 -0.04 1.79 1.36 2qv3A1 LYS 774 HG2 -0.18 0.05 -0.08 -0.04 1.46 1.21 2qv3A1 LYS 774 HG3 -0.15 0.03 -0.15 -0.04 1.46 1.14 2qv3A1 LYS 774 HD2 -0.11 -0.07 -0.04 -0.04 1.69 1.43 2qv3A1 LYS 774 HD3 -0.11 0.03 -0.06 -0.04 1.68 1.50 2qv3A1 LYS 774 HE2 -0.03 -0.04 -0.08 -0.04 2.99 2.80 2qv3A1 LYS 774 HE3 -0.01 0.03 -0.12 -0.04 2.99 2.84 2qv3A1 ASN 775 H -0.62 0.61 0.19 -0.55 8.53 8.16 2qv3A1 ASN 775 HA -1.13 0.01 0.67 -0.75 4.76 3.57 2qv3A1 ASN 775 HB2 -0.34 -0.02 0.06 -0.04 2.88 2.54 2qv3A1 ASN 775 HB3 -0.25 0.04 0.36 -0.04 2.79 2.90 2qv3A1 ASN 775 HD21 0.14 -0.09 0.07 -0.04 7.03 7.11 2qv3A1 ASN 775 HD22 0.07 0.30 0.11 -0.04 7.74 8.18 2qv3A1 ILE 776 H -0.34 0.22 0.12 -0.55 8.25 7.70 2qv3A1 ILE 776 HA -0.11 0.21 0.47 -0.75 4.18 4.00 2qv3A1 ILE 776 HB -0.15 0.06 0.11 -0.04 1.89 1.87 2qv3A1 ILE 776 HG12 -0.07 -0.02 0.06 -0.04 1.49 1.42 2qv3A1 ILE 776 HG13 -0.04 -0.07 0.08 -0.04 1.21 1.14 2qv3A1 ILE 776 HG23 -0.02 -0.01 0.01 -0.04 0.93 0.87 2qv3A1 ILE 776 HD13 -0.07 0.04 0.07 -0.04 0.88 0.87 2qv3A1 GLY 777 H 0.00 0.07 -0.03 -0.55 8.43 7.93 2qv3A1 GLY 777 HA2 0.07 -0.10 0.39 -0.51 4.01 3.85 2qv3A1 GLY 777 HA3 0.06 0.21 0.64 -0.51 4.01 4.42 2qv3A1 ILE 778 H 0.03 0.57 -0.35 -0.55 8.25 7.95 2qv3A1 ILE 778 HA 0.17 0.16 0.46 -0.75 4.18 4.21 2qv3A1 ILE 778 HB -0.07 0.14 0.21 -0.04 1.89 2.13 2qv3A1 ILE 778 HG12 -0.31 -0.05 0.04 -0.04 1.49 1.13 2qv3A1 ILE 778 HG13 0.10 0.05 0.08 -0.04 1.21 1.40 2qv3A1 ILE 778 HG23 -0.05 -0.03 -0.16 -0.04 0.93 0.64 2qv3A1 ILE 778 HD13 -0.17 -0.00 -0.07 -0.04 0.88 0.59 2qv3A1 SER 779 H 0.13 0.79 0.19 -0.55 8.46 9.02 2qv3A1 SER 779 HA 0.00 0.13 0.89 -0.75 4.49 4.75 2qv3A1 SER 779 HB2 0.01 -0.05 0.02 -0.04 3.95 3.89 2qv3A1 SER 779 HB3 0.09 0.06 0.08 -0.04 3.93 4.12 2qv3A1 LYS 780 H -0.00 0.19 0.20 -0.55 8.42 8.26 2qv3A1 LYS 780 HA 0.03 0.28 1.03 -0.75 4.32 4.91 2qv3A1 LYS 780 HB2 -0.02 -0.06 0.06 -0.04 1.87 1.81 2qv3A1 LYS 780 HB3 0.01 0.01 -0.01 -0.04 1.79 1.76 2qv3A1 LYS 780 HG2 -0.03 0.02 -0.10 -0.04 1.46 1.31 2qv3A1 LYS 780 HG3 -0.03 -0.07 -0.39 -0.04 1.46 0.93 2qv3A1 LYS 780 HD2 -0.07 -0.06 -0.03 -0.04 1.69 1.49 2qv3A1 LYS 780 HD3 -0.07 -0.01 0.04 -0.04 1.68 1.60 2qv3A1 LYS 780 HE2 -0.09 0.04 0.01 -0.04 2.99 2.91 2qv3A1 LYS 780 HE3 -0.10 -0.06 -0.03 -0.04 2.99 2.76 2qv3A1 THR 781 H 0.05 0.71 0.32 -0.55 8.28 8.81 2qv3A1 THR 781 HA 0.01 0.15 0.90 -0.75 4.39 4.70 2qv3A1 THR 781 HB 0.05 -0.06 0.03 -0.04 4.32 4.29 2qv3A1 THR 781 HG23 0.03 0.00 -0.24 -0.04 1.22 0.97 2qv3A1 ALA 782 H -0.00 0.22 -0.02 -0.55 8.40 8.05 2qv3A1 ALA 782 HA 0.10 0.25 0.92 -0.75 4.34 4.85 2qv3A1 ALA 782 HB3 -0.01 0.01 0.04 -0.04 1.41 1.41 2qv3A1 ASN 783 H 0.09 0.58 0.20 -0.55 8.53 8.85 2qv3A1 ASN 783 HA 0.04 0.18 0.80 -0.75 4.76 5.02 2qv3A1 ASN 783 HB2 0.03 -0.05 0.23 -0.04 2.88 3.04 2qv3A1 ASN 783 HB3 0.01 0.05 0.00 -0.04 2.79 2.81 2qv3A1 ASN 783 HD21 0.02 0.05 -0.04 -0.04 7.03 7.01 2qv3A1 ASN 783 HD22 0.01 0.04 -0.02 -0.04 7.74 7.73 2qv3A1 GLY 784 H 0.06 0.16 0.18 -0.55 8.43 8.28 2qv3A1 GLY 784 HA2 0.08 0.25 0.34 -0.51 4.01 4.16 2qv3A1 GLY 784 HA3 0.04 0.04 0.41 -0.51 4.01 4.00 2qv3A1 SER 785 H 0.04 -0.15 -0.50 -0.55 8.46 7.31 2qv3A1 SER 785 HA 0.01 0.36 0.96 -0.75 4.49 5.06 2qv3A1 SER 785 HB2 0.02 -0.12 0.01 -0.04 3.95 3.81 2qv3A1 SER 785 HB3 0.01 0.04 -0.08 -0.04 3.93 3.85 2qv3A1 LYS 786 H 0.04 -0.03 0.04 -0.55 8.42 7.92 2qv3A1 LYS 786 HA 0.03 0.25 0.53 -0.75 4.32 4.38 2qv3A1 LYS 786 HB2 0.04 0.14 0.16 -0.04 1.87 2.17 2qv3A1 LYS 786 HB3 0.03 0.00 -0.15 -0.04 1.79 1.63 2qv3A1 LYS 786 HG2 0.04 -0.16 -0.19 -0.04 1.46 1.11 2qv3A1 LYS 786 HG3 0.04 0.00 -0.42 -0.04 1.46 1.05 2qv3A1 LYS 786 HD2 0.03 0.05 -0.13 -0.04 1.69 1.60 2qv3A1 LYS 786 HD3 0.02 -0.03 -0.13 -0.04 1.68 1.50 2qv3A1 LYS 786 HE2 0.02 -0.06 -0.13 -0.04 2.99 2.78 2qv3A1 LYS 786 HE3 0.03 -0.00 -0.19 -0.04 2.99 2.79 2qv3A1 ILE 787 H 0.06 0.55 0.34 -0.55 8.25 8.65 2qv3A1 ILE 787 HA 0.10 0.43 1.04 -0.75 4.18 5.01 2qv3A1 ILE 787 HB 0.11 -0.08 0.13 -0.04 1.89 2.01 2qv3A1 ILE 787 HG12 0.12 0.04 -0.07 -0.04 1.49 1.53 2qv3A1 ILE 787 HG13 0.05 -0.07 -0.32 -0.04 1.21 0.83 2qv3A1 ILE 787 HG23 0.26 0.01 -0.05 -0.04 0.93 1.11 2qv3A1 ILE 787 HD13 -0.10 0.01 -0.11 -0.04 0.88 0.64 2qv3A1 SER 788 H 0.07 0.58 0.40 -0.55 8.46 8.96 2qv3A1 SER 788 HA 0.03 0.13 0.93 -0.75 4.49 4.82 2qv3A1 SER 788 HB2 0.05 0.11 -0.10 -0.04 3.95 3.98 2qv3A1 SER 788 HB3 0.05 -0.05 -0.30 -0.04 3.93 3.59 2qv3A1 VAL 789 H 0.08 0.55 0.33 -0.55 8.24 8.65 2qv3A1 VAL 789 HA 0.08 0.30 1.01 -0.75 4.13 4.77 2qv3A1 VAL 789 HB 0.02 -0.02 -0.03 -0.04 2.12 2.05 2qv3A1 VAL 789 HG13 0.08 -0.01 -0.11 -0.04 0.97 0.88 2qv3A1 VAL 789 HG23 -0.01 0.02 -0.14 -0.04 0.95 0.78 2qv3A1 TYR 790 H 0.18 0.74 0.30 -0.55 8.29 8.96 2qv3A1 TYR 790 HA 0.06 0.27 0.81 -0.75 4.56 4.94 2qv3A1 TYR 790 HB2 0.01 -0.04 -0.20 -0.04 3.06 2.79 2qv3A1 TYR 790 HB3 0.02 -0.06 0.06 -0.04 2.98 2.96 2qv3A1 TYR 790 HD2 0.00 -0.03 -0.29 -0.04 7.15 6.80 2qv3A1 TYR 790 HE2 -0.02 0.01 -0.15 -0.04 6.85 6.65 2qv3A1 TYR 791 H -0.04 0.28 0.18 -0.55 8.29 8.15 2qv3A1 TYR 791 HA 0.07 0.23 1.09 -0.75 4.56 5.20 2qv3A1 TYR 791 HB2 0.04 -0.04 -0.03 -0.04 3.06 2.99 2qv3A1 TYR 791 HB3 0.02 0.10 0.11 -0.04 2.98 3.18 2qv3A1 TYR 791 HD2 0.02 0.13 0.02 -0.04 7.15 7.27 2qv3A1 TYR 791 HE2 0.01 0.14 -0.14 -0.04 6.85 6.82 2qv3A1 LEU 792 H 0.17 0.89 0.42 -0.55 8.37 9.29 2qv3A1 LEU 792 HA -0.06 0.08 1.05 -0.75 4.35 4.66 2qv3A1 LEU 792 HB2 0.11 0.04 0.16 -0.04 1.64 1.91 2qv3A1 LEU 792 HB3 0.02 0.02 0.04 -0.04 1.64 1.69 2qv3A1 LEU 792 HG 0.05 0.01 0.04 -0.04 1.64 1.70 2qv3A1 LEU 792 HD13 0.23 -0.01 0.01 -0.04 0.93 1.12 2qv3A1 LEU 792 HD23 0.07 -0.01 -0.03 -0.04 0.89 0.88 2qv3A1 GLY 793 H -0.20 0.28 0.15 -0.55 8.43 8.12 2qv3A1 GLY 793 HA2 -0.31 0.05 0.36 -0.51 4.01 3.61 2qv3A1 GLY 793 HA3 -0.10 0.10 0.27 -0.51 4.01 3.78 2qv3A1 ASN 794 H 0.06 0.15 0.13 -0.55 8.53 8.33 2qv3A1 ASN 794 HA 0.18 0.15 0.83 -0.75 4.76 5.16 2qv3A1 ASN 794 HB2 0.12 0.00 0.16 -0.04 2.88 3.12 2qv3A1 ASN 794 HB3 0.18 0.14 0.13 -0.04 2.79 3.21 2qv3A1 ASN 794 HD21 0.14 -0.02 0.02 -0.04 7.03 7.14 2qv3A1 ASN 794 HD22 0.10 0.26 0.07 -0.04 7.74 8.14 2qv3A1 SER 795 H 0.16 0.21 0.13 -0.55 8.46 8.41 2qv3A1 SER 795 HA 0.15 0.09 0.70 -0.75 4.49 4.68 2qv3A1 SER 795 HB2 0.31 0.00 -0.02 -0.04 3.95 4.21 2qv3A1 SER 795 HB3 0.21 -0.02 0.13 -0.04 3.93 4.21 2qv3A1 THR 796 H 0.24 0.18 0.13 -0.55 8.28 8.27 2qv3A1 THR 796 HA 0.02 0.19 0.76 -0.75 4.39 4.61 2qv3A1 THR 796 HB 0.04 0.07 0.03 -0.04 4.32 4.41 2qv3A1 THR 796 HG23 0.05 -0.00 -0.14 -0.04 1.22 1.08 2qv3A1 PRO 797 HA 0.13 0.17 0.79 -0.51 4.44 5.03 2qv3A1 PRO 797 HB2 -0.20 0.01 -0.10 -0.04 2.28 1.96 2qv3A1 PRO 797 HB3 -1.53 0.08 0.02 -0.04 2.02 0.56 2qv3A1 PRO 797 HG2 -0.58 -0.01 0.01 -0.04 2.03 1.40 2qv3A1 PRO 797 HG3 -1.65 0.07 -0.02 -0.04 2.03 0.38 2qv3A1 PRO 797 HD2 -0.27 0.03 0.16 -0.04 3.68 3.56 2qv3A1 PRO 797 HD3 -0.70 0.19 0.13 -0.04 3.65 3.22 2qv3A1 THR 798 H 0.17 0.27 0.15 -0.55 8.28 8.31 2qv3A1 THR 798 HA 0.00 0.16 0.73 -0.75 4.39 4.53 2qv3A1 THR 798 HB 0.03 -0.13 -0.02 -0.04 4.32 4.17 2qv3A1 THR 798 HG23 -0.05 -0.03 -0.11 -0.04 1.22 0.99 2qv3A1 GLU 799 H -0.42 0.17 0.08 -0.55 8.60 7.87 2qv3A1 GLU 799 HA -2.12 0.08 0.42 -0.75 4.29 1.91 2qv3A1 GLU 799 HB2 -0.72 0.04 0.13 -0.04 2.09 1.50 2qv3A1 GLU 799 HB3 -0.35 -0.06 0.16 -0.04 1.99 1.70 2qv3A1 GLU 799 HG2 -0.21 -0.01 -0.15 -0.04 2.34 1.94 2qv3A1 GLU 799 HG3 -0.34 0.04 -0.07 -0.04 2.34 1.93 2qv3A1 ASN 800 H -0.18 0.08 -0.11 -0.55 8.53 7.78 2qv3A1 ASN 800 HA -0.05 0.22 0.74 -0.75 4.76 4.91 2qv3A1 ASN 800 HB2 -0.06 -0.02 0.08 -0.04 2.88 2.83 2qv3A1 ASN 800 HB3 -0.03 0.03 0.17 -0.04 2.79 2.92 2qv3A1 ASN 800 HD21 -0.05 0.02 -0.02 -0.04 7.03 6.94 2qv3A1 ASN 800 HD22 -0.06 -0.01 0.00 -0.04 7.74 7.64 2qv3A1 GLY 801 H -0.00 0.51 -0.60 -0.55 8.43 7.78 2qv3A1 GLY 801 HA2 0.05 0.03 0.31 -0.51 4.01 3.89 2qv3A1 GLY 801 HA3 0.11 0.01 0.27 -0.51 4.01 3.89 2qv3A1 GLY 802 H 0.07 0.05 -0.34 -0.55 8.43 7.66 2qv3A1 GLY 802 HA2 0.07 0.03 0.28 -0.51 4.01 3.87 2qv3A1 GLY 802 HA3 0.05 0.06 0.66 -0.51 4.01 4.27 2qv3A1 ASN 803 H 0.03 0.11 0.15 -0.55 8.53 8.28 2qv3A1 ASN 803 HA -0.03 -0.01 0.36 -0.75 4.76 4.33 2qv3A1 ASN 803 HB2 0.04 0.15 0.16 -0.04 2.88 3.18 2qv3A1 ASN 803 HB3 -0.26 0.03 0.34 -0.04 2.79 2.85 2qv3A1 ASN 803 HD21 0.04 -0.03 -0.02 -0.04 7.03 6.98 2qv3A1 ASN 803 HD22 0.14 0.04 -0.09 -0.04 7.74 7.78 2qv3A1 THR 804 H 0.06 0.10 -0.10 -0.55 8.28 7.79 2qv3A1 THR 804 HA 0.11 0.40 0.96 -0.75 4.39 5.11 2qv3A1 THR 804 HB 0.20 0.10 -0.30 -0.04 4.32 4.28 2qv3A1 THR 804 HG23 0.10 -0.02 -0.18 -0.04 1.22 1.07 2qv3A1 THR 805 H 0.07 0.45 0.30 -0.55 8.28 8.55 2qv3A1 THR 805 HA 0.06 0.06 0.62 -0.75 4.39 4.38 2qv3A1 THR 805 HB 0.06 0.04 -0.21 -0.04 4.32 4.16 2qv3A1 THR 805 HG23 0.11 0.03 -0.09 -0.04 1.22 1.23 2qv3A1 ASN 806 H 0.06 0.09 0.14 -0.55 8.53 8.28 2qv3A1 ASN 806 HA 0.05 0.18 0.65 -0.75 4.76 4.89 2qv3A1 ASN 806 HB2 0.05 -0.05 0.14 -0.04 2.88 2.99 2qv3A1 ASN 806 HB3 0.04 0.12 0.09 -0.04 2.79 3.00 2qv3A1 ASN 806 HD21 0.04 -0.03 0.02 -0.04 7.03 7.02 2qv3A1 ASN 806 HD22 0.04 0.01 0.05 -0.04 7.74 7.80 2qv3A1 LEU 807 H 0.04 0.65 0.35 -0.55 8.37 8.86 2qv3A1 LEU 807 HA 0.11 0.03 0.42 -0.75 4.35 4.15 2qv3A1 LEU 807 HB2 0.03 -0.01 0.04 -0.04 1.64 1.66 2qv3A1 LEU 807 HB3 0.04 0.01 0.05 -0.04 1.64 1.70 2qv3A1 LEU 807 HG 0.01 0.02 -0.49 -0.04 1.64 1.14 2qv3A1 LEU 807 HD13 -0.01 -0.04 -0.22 -0.04 0.93 0.62 2qv3A1 LEU 807 HD23 -0.03 0.01 -0.11 -0.04 0.89 0.72 2qv3A1 PRO 808 HA 0.04 0.14 0.28 -0.51 4.44 4.39 2qv3A1 PRO 808 HB2 -0.06 -0.06 -0.11 -0.04 2.28 2.01 2qv3A1 PRO 808 HB3 -0.01 0.03 0.00 -0.04 2.02 2.00 2qv3A1 PRO 808 HG2 -0.39 -0.03 0.02 -0.04 2.03 1.59 2qv3A1 PRO 808 HG3 -0.54 0.02 0.07 -0.04 2.03 1.53 2qv3A1 PRO 808 HD2 0.03 0.24 0.23 -0.04 3.68 4.13 2qv3A1 PRO 808 HD3 0.15 0.08 0.25 -0.04 3.65 4.09 2qv3A1 THR 809 H 0.01 0.05 -0.08 -0.55 8.28 7.71 2qv3A1 THR 809 HA 0.01 -0.10 0.30 -0.75 4.39 3.85 2qv3A1 THR 809 HB 0.02 0.27 0.18 -0.04 4.32 4.75 2qv3A1 THR 809 HG23 0.02 -0.00 -0.08 -0.04 1.22 1.11 2qv3A1 ASN 810 H 0.01 -0.01 0.00 -0.55 8.53 7.99 2qv3A1 ASN 810 HA 0.02 0.32 0.82 -0.75 4.76 5.16 2qv3A1 ASN 810 HB2 0.02 0.05 0.04 -0.04 2.88 2.95 2qv3A1 ASN 810 HB3 0.02 0.00 0.04 -0.04 2.79 2.81 2qv3A1 ASN 810 HD21 0.02 0.03 0.05 -0.04 7.03 7.08 2qv3A1 ASN 810 HD22 0.02 0.08 0.02 -0.04 7.74 7.82 2qv3A1 THR 811 H 0.01 0.05 0.01 -0.55 8.28 7.81 2qv3A1 THR 811 HA 0.01 0.29 0.65 -0.75 4.39 4.59 2qv3A1 THR 811 HB 0.01 -0.02 0.07 -0.04 4.32 4.34 2qv3A1 THR 811 HG23 0.01 0.01 0.03 -0.04 1.22 1.23