============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. HIS 6 0.900 26.280 25.720 -11.631 -99.200 -91.000 TRP 8 1.040 28.977 29.727 -1.390 -99.200 -91.000 TRP6 8 1.020 29.513 29.249 0.873 -99.200 -91.000 PHE 9 1.000 36.020 28.985 -4.910 -99.200 -91.000 HIS 14 0.900 33.453 31.215 -7.569 -99.200 -91.000 PHE 21 1.000 32.959 32.024 -13.619 -99.200 -91.000 TRP 28 1.040 40.891 26.660 -7.714 -99.200 -91.000 TRP6 28 1.020 39.215 25.032 -8.138 -99.200 -91.000 PHE 43 1.000 41.227 10.880 -15.772 -99.200 -91.000 TYR 82 0.840 33.147 11.161 8.443 -99.200 -91.000 HIS 87 0.900 45.903 12.705 1.286 -99.200 -91.000 HIS 96 0.900 50.598 13.410 9.104 -99.200 -91.000 PHE 131 1.000 26.259 24.728 4.069 -99.200 -91.000 TYR 135 0.840 22.524 21.643 0.786 -99.200 -91.000 PHE 148 1.000 33.944 18.894 -2.189 -99.200 -91.000 PHE 158 1.000 46.640 14.411 15.559 -99.200 -91.000 PHE 162 1.000 48.911 9.956 15.585 -99.200 -91.000 PHE 164 1.000 47.456 10.280 10.920 -99.200 -91.000 PHE 171 1.000 41.638 10.587 12.205 -99.200 -91.000 PHE 178 1.000 31.598 24.414 3.883 -99.200 -91.000 HIS 187 0.900 20.651 16.276 -18.060 -99.200 -91.000 HIS 188 0.900 26.841 15.039 -22.519 -99.200 -91.000 HIS 189 0.900 20.477 18.883 -22.596 -99.200 -91.000 HIS 190 0.900 24.814 22.566 -26.523 -99.200 -91.000 HIS 191 0.900 29.706 16.990 -25.722 -99.200 -91.000 HIS 192 0.900 29.056 25.252 -26.648 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1q3iA1 MET 378 HA 0.05 -0.19 0.22 -0.75 4.52 3.85 1q3iA1 MET 378 HB2 0.08 -0.05 0.02 -0.04 2.15 2.15 1q3iA1 MET 378 HB3 0.11 -0.01 -0.02 -0.04 2.03 2.07 1q3iA1 MET 378 HG2 0.04 0.09 -0.21 -0.04 2.63 2.51 1q3iA1 MET 378 HG3 0.04 -0.08 -0.04 -0.04 2.56 2.44 1q3iA1 MET 378 HE3 0.05 -0.00 -0.08 -0.04 2.10 2.02 1q3iA1 MET 379 H 0.04 -0.04 0.06 -0.55 8.47 7.99 1q3iA1 MET 379 HA 0.05 0.35 0.56 -0.75 4.52 4.73 1q3iA1 MET 379 HB2 0.04 0.04 -0.01 -0.04 2.15 2.17 1q3iA1 MET 379 HB3 0.05 -0.05 -0.11 -0.04 2.03 1.87 1q3iA1 MET 379 HG2 0.04 0.01 -0.03 -0.04 2.63 2.61 1q3iA1 MET 379 HG3 0.04 -0.23 -0.29 -0.04 2.56 2.04 1q3iA1 MET 379 HE3 0.05 -0.03 -0.06 -0.04 2.10 2.02 1q3iA1 THR 380 H 0.04 0.29 0.22 -0.55 8.28 8.28 1q3iA1 THR 380 HA 0.03 0.08 0.61 -0.75 4.39 4.35 1q3iA1 THR 380 HB -0.00 0.08 -0.06 -0.04 4.32 4.30 1q3iA1 THR 380 HG23 0.01 0.03 -0.25 -0.04 1.22 0.97 1q3iA1 VAL 381 H 0.03 0.19 0.03 -0.55 8.24 7.94 1q3iA1 VAL 381 HA 0.06 0.02 0.46 -0.75 4.13 3.91 1q3iA1 VAL 381 HB 0.03 0.04 0.04 -0.04 2.12 2.19 1q3iA1 VAL 381 HG13 0.05 0.00 -0.22 -0.04 0.97 0.76 1q3iA1 VAL 381 HG23 0.06 -0.01 -0.19 -0.04 0.95 0.77 1q3iA1 ALA 382 H 0.05 0.66 0.62 -0.55 8.40 9.19 1q3iA1 ALA 382 HA -0.15 0.18 0.85 -0.75 4.34 4.47 1q3iA1 ALA 382 HB3 0.03 -0.03 0.04 -0.04 1.41 1.41 1q3iA1 HIS 383 H 0.13 0.39 0.34 -0.55 8.41 8.73 1q3iA1 HIS 383 HA -0.01 0.31 0.86 -0.75 4.63 5.03 1q3iA1 HIS 383 HB2 0.06 -0.13 0.00 -0.04 3.26 3.15 1q3iA1 HIS 383 HB3 0.05 -0.01 0.20 -0.04 3.20 3.39 1q3iA1 HIS 383 HD2 -0.02 -0.01 -0.11 -0.04 6.97 6.78 1q3iA1 HIS 383 HE1 -0.00 0.01 -0.07 -0.04 7.75 7.64 1q3iA1 MET 384 H 0.21 0.44 0.35 -0.55 8.47 8.92 1q3iA1 MET 384 HA 0.28 -0.02 0.46 -0.75 4.52 4.49 1q3iA1 MET 384 HB2 0.33 0.16 0.16 -0.04 2.15 2.76 1q3iA1 MET 384 HB3 0.19 0.07 0.04 -0.04 2.03 2.29 1q3iA1 MET 384 HG2 0.12 -0.04 -0.13 -0.04 2.63 2.54 1q3iA1 MET 384 HG3 0.32 -0.07 -0.20 -0.04 2.56 2.58 1q3iA1 MET 384 HE3 -0.06 -0.00 -0.41 -0.04 2.10 1.59 1q3iA1 TRP 385 H 0.49 0.34 0.26 -0.55 7.97 8.51 1q3iA1 TRP 385 HA 0.15 0.38 1.17 -0.75 4.62 5.57 1q3iA1 TRP 385 HB2 0.11 -0.00 -0.07 -0.04 3.23 3.23 1q3iA1 TRP 385 HB3 0.21 -0.09 0.15 -0.04 3.23 3.47 1q3iA1 TRP 385 HD1 0.03 0.01 -0.40 -0.04 7.22 6.82 1q3iA1 TRP 385 HE1 0.05 0.06 -0.32 -0.04 10.20 9.95 1q3iA1 TRP 385 HE3 0.45 -0.07 -0.07 -0.04 7.59 7.85 1q3iA1 TRP 385 HZ2 0.10 0.01 -0.16 -0.04 7.44 7.34 1q3iA1 TRP 385 HZ3 0.20 0.03 -0.14 -0.04 7.13 7.18 1q3iA1 TRP 385 HH2 0.10 0.06 -0.14 -0.04 7.19 7.17 1q3iA1 PHE 386 H -0.37 0.66 0.31 -0.55 8.34 8.39 1q3iA1 PHE 386 HA -0.66 0.12 0.53 -0.75 4.62 3.85 1q3iA1 PHE 386 HB2 -0.12 0.02 0.21 -0.04 3.15 3.22 1q3iA1 PHE 386 HB3 -0.05 0.16 0.04 -0.04 3.06 3.18 1q3iA1 PHE 386 HD2 -0.01 -0.03 -0.32 -0.04 7.28 6.87 1q3iA1 PHE 386 HE2 -0.12 0.02 -0.11 -0.04 7.38 7.12 1q3iA1 PHE 386 HZ -0.41 0.06 -0.09 -0.04 7.32 6.84 1q3iA1 ASP 387 H -0.03 0.33 0.24 -0.55 8.40 8.40 1q3iA1 ASP 387 HA -0.01 -0.03 0.45 -0.75 4.63 4.29 1q3iA1 ASP 387 HB2 0.09 0.19 -0.14 -0.04 2.71 2.80 1q3iA1 ASP 387 HB3 0.06 0.06 0.26 -0.04 2.70 3.04 1q3iA1 ASN 388 H -0.63 0.03 -0.36 -0.55 8.53 7.03 1q3iA1 ASN 388 HA -0.04 -0.01 0.15 -0.75 4.76 4.11 1q3iA1 ASN 388 HB2 0.06 -0.06 -0.15 -0.04 2.88 2.69 1q3iA1 ASN 388 HB3 0.06 0.16 -0.05 -0.04 2.79 2.91 1q3iA1 ASN 388 HD21 0.16 -0.02 0.01 -0.04 7.03 7.14 1q3iA1 ASN 388 HD22 0.11 0.01 0.01 -0.04 7.74 7.83 1q3iA1 GLN 389 H -0.44 0.26 -0.17 -0.55 8.47 7.58 1q3iA1 GLN 389 HA 0.09 0.05 0.73 -0.75 4.36 4.48 1q3iA1 GLN 389 HB2 -0.06 0.12 -0.24 -0.04 2.15 1.93 1q3iA1 GLN 389 HB3 -0.22 0.01 -0.03 -0.04 2.02 1.74 1q3iA1 GLN 389 HG2 -0.18 -0.07 0.01 -0.04 2.40 2.12 1q3iA1 GLN 389 HG3 -0.37 0.21 -0.05 -0.04 2.39 2.14 1q3iA1 GLN 389 HE21 -0.02 -0.04 0.08 -0.04 6.97 6.96 1q3iA1 GLN 389 HE22 -0.08 0.12 0.11 -0.04 7.69 7.80 1q3iA1 ILE 390 H 0.03 0.11 0.17 -0.55 8.25 8.02 1q3iA1 ILE 390 HA 0.20 0.11 0.72 -0.75 4.18 4.46 1q3iA1 ILE 390 HB 0.02 -0.01 0.12 -0.04 1.89 1.98 1q3iA1 ILE 390 HG12 0.15 -0.05 0.04 -0.04 1.49 1.58 1q3iA1 ILE 390 HG13 0.02 0.02 0.02 -0.04 1.21 1.24 1q3iA1 ILE 390 HG23 0.06 0.00 -0.10 -0.04 0.93 0.85 1q3iA1 ILE 390 HD13 0.15 -0.01 -0.03 -0.04 0.88 0.95 1q3iA1 HIS 391 H 0.12 0.54 0.44 -0.55 8.41 8.95 1q3iA1 HIS 391 HA -0.08 0.15 1.00 -0.75 4.63 4.95 1q3iA1 HIS 391 HB2 -0.20 0.01 0.02 -0.04 3.26 3.05 1q3iA1 HIS 391 HB3 -0.40 0.05 -0.05 -0.04 3.20 2.75 1q3iA1 HIS 391 HD2 -0.55 0.07 -0.00 -0.04 6.97 6.44 1q3iA1 HIS 391 HE1 -0.25 -0.05 -0.02 -0.04 7.75 7.38 1q3iA1 GLU 392 H -1.02 0.12 0.11 -0.55 8.60 7.26 1q3iA1 GLU 392 HA -0.29 0.15 0.76 -0.75 4.29 4.15 1q3iA1 GLU 392 HB2 -0.89 -0.02 0.06 -0.04 2.09 1.19 1q3iA1 GLU 392 HB3 -0.22 0.11 0.05 -0.04 1.99 1.89 1q3iA1 GLU 392 HG2 0.13 -0.08 -0.01 -0.04 2.34 2.33 1q3iA1 GLU 392 HG3 0.27 -0.01 0.01 -0.04 2.34 2.56 1q3iA1 ALA 393 H -0.36 0.56 0.27 -0.55 8.40 8.32 1q3iA1 ALA 393 HA -0.24 0.30 0.57 -0.75 4.34 4.21 1q3iA1 ALA 393 HB3 -0.13 -0.03 -0.18 -0.04 1.41 1.03 1q3iA1 ASP 394 H -0.15 0.28 0.98 -0.55 8.40 8.97 1q3iA1 ASP 394 HA -0.06 -0.04 0.59 -0.75 4.63 4.37 1q3iA1 ASP 394 HB2 -0.06 0.13 -0.55 -0.04 2.71 2.18 1q3iA1 ASP 394 HB3 -0.05 0.06 0.32 -0.04 2.70 2.99 1q3iA1 THR 395 H -0.04 0.15 0.26 -0.55 8.28 8.10 1q3iA1 THR 395 HA -0.02 0.18 0.47 -0.75 4.39 4.27 1q3iA1 THR 395 HB -0.04 0.09 0.14 -0.04 4.32 4.47 1q3iA1 THR 395 HG23 0.04 -0.04 -0.09 -0.04 1.22 1.08 1q3iA1 THR 396 H 0.01 -0.00 -0.40 -0.55 8.28 7.34 1q3iA1 THR 396 HA 0.06 0.15 0.34 -0.75 4.39 4.19 1q3iA1 THR 396 HB 0.02 0.04 0.03 -0.04 4.32 4.36 1q3iA1 THR 396 HG23 0.03 0.00 0.03 -0.04 1.22 1.24 1q3iA1 THR 403 HA -0.37 -0.11 -0.01 -0.75 4.39 3.15 1q3iA1 THR 403 HB -1.24 -0.03 -0.10 -0.04 4.32 2.91 1q3iA1 THR 403 HG23 -1.39 0.02 -0.15 -0.04 1.22 -0.34 1q3iA1 PHE 404 H -0.17 -0.01 -0.05 -0.55 8.34 7.56 1q3iA1 PHE 404 HA -0.10 0.28 0.94 -0.75 4.62 4.98 1q3iA1 PHE 404 HB2 0.20 -0.04 0.17 -0.04 3.15 3.44 1q3iA1 PHE 404 HB3 0.01 -0.04 0.10 -0.04 3.06 3.09 1q3iA1 PHE 404 HD2 -0.04 0.07 0.09 -0.04 7.28 7.36 1q3iA1 PHE 404 HE2 -0.04 0.01 0.01 -0.04 7.38 7.32 1q3iA1 PHE 404 HZ -0.02 -0.00 0.01 -0.04 7.32 7.26 1q3iA1 ASP 405 H 0.14 0.11 0.12 -0.55 8.40 8.22 1q3iA1 ASP 405 HA -0.00 0.17 0.76 -0.75 4.63 4.80 1q3iA1 ASP 405 HB2 0.02 0.07 0.10 -0.04 2.71 2.86 1q3iA1 ASP 405 HB3 0.07 -0.00 0.19 -0.04 2.70 2.91 1q3iA1 LYS 406 H -0.06 0.25 0.11 -0.55 8.42 8.17 1q3iA1 LYS 406 HA -0.26 0.11 0.44 -0.75 4.32 3.87 1q3iA1 LYS 406 HB2 -0.00 -0.02 0.02 -0.04 1.87 1.82 1q3iA1 LYS 406 HB3 0.16 0.04 -0.02 -0.04 1.79 1.93 1q3iA1 LYS 406 HG2 -0.04 0.14 -0.05 -0.04 1.46 1.47 1q3iA1 LYS 406 HG3 -0.84 -0.03 -0.16 -0.04 1.46 0.39 1q3iA1 LYS 406 HD2 -0.20 -0.05 -0.21 -0.04 1.69 1.19 1q3iA1 LYS 406 HD3 -0.09 -0.04 0.00 -0.04 1.68 1.51 1q3iA1 LYS 406 HE2 -0.44 -0.02 -0.24 -0.04 2.99 2.24 1q3iA1 LYS 406 HE3 -0.13 0.06 -0.07 -0.04 2.99 2.80 1q3iA1 ARG 407 H 0.04 -0.01 -0.23 -0.55 8.46 7.70 1q3iA1 ARG 407 HA 0.06 0.10 0.28 -0.75 4.34 4.03 1q3iA1 ARG 407 HB2 0.05 -0.08 0.04 -0.04 1.90 1.87 1q3iA1 ARG 407 HB3 0.04 0.03 -0.05 -0.04 1.80 1.78 1q3iA1 ARG 407 HG2 0.03 -0.04 0.05 -0.04 1.67 1.66 1q3iA1 ARG 407 HG3 0.02 0.01 0.02 -0.04 1.67 1.68 1q3iA1 ARG 407 HD2 0.02 0.03 -0.00 -0.04 3.22 3.22 1q3iA1 ARG 407 HD3 0.02 -0.00 -0.00 -0.04 3.22 3.20 1q3iA1 SER 408 H 0.11 0.07 -0.26 -0.55 8.46 7.83 1q3iA1 SER 408 HA 0.07 0.11 0.30 -0.75 4.49 4.21 1q3iA1 SER 408 HB2 0.15 0.08 0.10 -0.04 3.95 4.24 1q3iA1 SER 408 HB3 0.23 0.09 0.05 -0.04 3.93 4.26 1q3iA1 PRO 409 HA -0.03 0.19 0.51 -0.51 4.44 4.60 1q3iA1 PRO 409 HB2 -0.02 -0.08 0.03 -0.04 2.28 2.16 1q3iA1 PRO 409 HB3 -0.03 0.09 0.11 -0.04 2.02 2.15 1q3iA1 PRO 409 HG2 0.00 0.08 0.02 -0.04 2.03 2.10 1q3iA1 PRO 409 HG3 0.00 0.14 0.06 -0.04 2.03 2.20 1q3iA1 PRO 409 HD2 0.02 -0.02 -0.01 -0.04 3.68 3.63 1q3iA1 PRO 409 HD3 0.03 0.23 0.08 -0.04 3.65 3.96 1q3iA1 THR 410 H -0.00 0.02 -0.31 -0.55 8.28 7.44 1q3iA1 THR 410 HA -0.12 0.11 0.38 -0.75 4.39 4.01 1q3iA1 THR 410 HB -0.01 0.02 0.01 -0.04 4.32 4.30 1q3iA1 THR 410 HG23 -0.14 0.00 -0.02 -0.04 1.22 1.03 1q3iA1 TRP 411 H -0.05 0.21 -0.34 -0.55 7.97 7.25 1q3iA1 TRP 411 HA -0.84 0.02 0.34 -0.75 4.62 3.38 1q3iA1 TRP 411 HB2 -0.55 -0.06 -0.01 -0.04 3.23 2.57 1q3iA1 TRP 411 HB3 -0.19 0.27 0.00 -0.04 3.23 3.27 1q3iA1 TRP 411 HD1 -0.08 0.23 -0.12 -0.04 7.22 7.20 1q3iA1 TRP 411 HE1 -0.07 0.09 -0.14 -0.04 10.20 10.05 1q3iA1 TRP 411 HE3 -0.53 -0.07 -0.09 -0.04 7.59 6.85 1q3iA1 TRP 411 HZ2 -0.07 0.06 -0.15 -0.04 7.44 7.24 1q3iA1 TRP 411 HZ3 -0.12 -0.00 -0.16 -0.04 7.13 6.81 1q3iA1 TRP 411 HH2 -0.09 0.04 -0.15 -0.04 7.19 6.94 1q3iA1 THR 412 H -0.17 0.16 -0.49 -0.55 8.28 7.22 1q3iA1 THR 412 HA -0.48 0.11 0.35 -0.75 4.39 3.62 1q3iA1 THR 412 HB -0.15 0.12 0.18 -0.04 4.32 4.43 1q3iA1 THR 412 HG23 -0.15 -0.01 -0.13 -0.04 1.22 0.88 1q3iA1 ALA 413 H -0.27 0.41 -0.17 -0.55 8.40 7.82 1q3iA1 ALA 413 HA -0.24 0.05 0.38 -0.75 4.34 3.78 1q3iA1 ALA 413 HB3 -0.18 0.01 0.04 -0.04 1.41 1.24 1q3iA1 LEU 414 H -0.43 0.56 -0.08 -0.55 8.37 7.87 1q3iA1 LEU 414 HA -0.33 -0.00 0.26 -0.75 4.35 3.52 1q3iA1 LEU 414 HB2 -0.41 0.02 -0.03 -0.04 1.64 1.18 1q3iA1 LEU 414 HB3 -0.66 0.06 0.02 -0.04 1.64 1.02 1q3iA1 LEU 414 HG -0.47 0.03 -0.31 -0.04 1.64 0.86 1q3iA1 LEU 414 HD13 -0.40 -0.02 -0.18 -0.04 0.93 0.29 1q3iA1 LEU 414 HD23 -0.02 0.01 -0.18 -0.04 0.89 0.67 1q3iA1 SER 415 H -1.06 0.58 -0.35 -0.55 8.46 7.08 1q3iA1 SER 415 HA -0.81 -0.01 0.23 -0.75 4.49 3.15 1q3iA1 SER 415 HB2 -1.90 -0.01 0.02 -0.04 3.95 2.02 1q3iA1 SER 415 HB3 -0.98 0.17 0.11 -0.04 3.93 3.19 1q3iA1 ARG 416 H -0.41 0.40 -0.33 -0.55 8.46 7.56 1q3iA1 ARG 416 HA -0.23 0.03 0.40 -0.75 4.34 3.79 1q3iA1 ARG 416 HB2 -0.24 0.08 0.13 -0.04 1.90 1.83 1q3iA1 ARG 416 HB3 -0.21 -0.06 -0.02 -0.04 1.80 1.47 1q3iA1 ARG 416 HG2 -0.19 -0.03 -0.02 -0.04 1.67 1.39 1q3iA1 ARG 416 HG3 -0.28 0.21 0.08 -0.04 1.67 1.64 1q3iA1 ARG 416 HD2 -0.18 -0.01 -0.13 -0.04 3.22 2.86 1q3iA1 ARG 416 HD3 -0.18 -0.08 -0.07 -0.04 3.22 2.85 1q3iA1 ILE 417 H -0.25 0.72 -0.06 -0.55 8.25 8.11 1q3iA1 ILE 417 HA -0.12 -0.05 0.32 -0.75 4.18 3.58 1q3iA1 ILE 417 HB -0.09 0.09 0.03 -0.04 1.89 1.88 1q3iA1 ILE 417 HG12 -0.12 -0.07 -0.04 -0.04 1.49 1.22 1q3iA1 ILE 417 HG13 -0.18 0.33 -0.08 -0.04 1.21 1.24 1q3iA1 ILE 417 HG23 0.12 -0.04 -0.10 -0.04 0.93 0.88 1q3iA1 ILE 417 HD13 -0.09 0.01 -0.30 -0.04 0.88 0.45 1q3iA1 ALA 418 H -0.24 0.61 -0.36 -0.55 8.40 7.86 1q3iA1 ALA 418 HA 0.09 0.03 0.34 -0.75 4.34 4.05 1q3iA1 ALA 418 HB3 -0.28 -0.02 -0.07 -0.04 1.41 1.01 1q3iA1 GLY 419 H -0.15 0.29 -0.35 -0.55 8.43 7.67 1q3iA1 GLY 419 HA2 -0.06 0.06 0.53 -0.51 4.01 4.04 1q3iA1 GLY 419 HA3 -0.10 -0.02 0.23 -0.51 4.01 3.61 1q3iA1 LEU 420 H -0.14 0.72 0.02 -0.55 8.37 8.42 1q3iA1 LEU 420 HA -0.06 0.10 0.53 -0.75 4.35 4.17 1q3iA1 LEU 420 HB2 -0.33 -0.05 0.01 -0.04 1.64 1.23 1q3iA1 LEU 420 HB3 -0.77 -0.00 -0.06 -0.04 1.64 0.77 1q3iA1 LEU 420 HG -0.22 0.02 0.02 -0.04 1.64 1.42 1q3iA1 LEU 420 HD13 -0.41 -0.03 -0.12 -0.04 0.93 0.33 1q3iA1 LEU 420 HD23 -0.20 0.04 -0.18 -0.04 0.89 0.51 1q3iA1 CYS 421 H -0.06 0.32 -0.12 -0.55 8.50 8.09 1q3iA1 CYS 421 HA 0.04 0.03 0.33 -0.75 4.58 4.23 1q3iA1 CYS 421 HB2 -0.02 -0.09 -0.06 -0.04 2.97 2.76 1q3iA1 CYS 421 HB3 0.02 0.20 0.06 -0.04 2.97 3.21 1q3iA1 ASN 422 H 0.02 0.97 -0.64 -0.55 8.53 8.33 1q3iA1 ASN 422 HA 0.01 -0.08 0.59 -0.75 4.76 4.53 1q3iA1 ASN 422 HB2 0.01 0.15 -0.58 -0.04 2.88 2.42 1q3iA1 ASN 422 HB3 -0.02 0.33 -0.18 -0.04 2.79 2.87 1q3iA1 ASN 422 HD21 -0.01 0.17 0.14 -0.04 7.03 7.29 1q3iA1 ASN 422 HD22 0.02 0.11 -0.03 -0.04 7.74 7.80 1q3iA1 ARG 424 H -0.00 0.11 0.06 -0.55 8.46 8.08 1q3iA1 ARG 424 HA -0.01 0.17 0.76 -0.75 4.34 4.51 1q3iA1 ARG 424 HB2 -0.00 -0.10 0.23 -0.04 1.90 1.99 1q3iA1 ARG 424 HB3 -0.01 -0.01 0.05 -0.04 1.80 1.79 1q3iA1 ARG 424 HG2 0.00 0.06 -0.02 -0.04 1.67 1.67 1q3iA1 ARG 424 HG3 0.00 0.02 -0.06 -0.04 1.67 1.59 1q3iA1 ARG 424 HD2 0.00 -0.05 0.02 -0.04 3.22 3.15 1q3iA1 ARG 424 HD3 -0.00 -0.03 0.00 -0.04 3.22 3.15 1q3iA1 ALA 425 H -0.04 0.27 0.01 -0.55 8.40 8.09 1q3iA1 ALA 425 HA -0.06 0.22 0.55 -0.75 4.34 4.29 1q3iA1 ALA 425 HB3 -0.08 0.04 -0.12 -0.04 1.41 1.21 1q3iA1 VAL 426 H -0.09 0.41 0.27 -0.55 8.24 8.29 1q3iA1 VAL 426 HA -0.20 0.18 0.83 -0.75 4.13 4.18 1q3iA1 VAL 426 HB 0.00 0.06 -0.04 -0.04 2.12 2.11 1q3iA1 VAL 426 HG13 0.09 -0.06 0.08 -0.04 0.97 1.05 1q3iA1 VAL 426 HG23 -0.01 0.01 -0.18 -0.04 0.95 0.73 1q3iA1 PHE 427 H 0.17 0.07 0.04 -0.55 8.34 8.07 1q3iA1 PHE 427 HA 0.01 0.32 0.53 -0.75 4.62 4.72 1q3iA1 PHE 427 HB2 0.00 -0.06 0.14 -0.04 3.15 3.19 1q3iA1 PHE 427 HB3 0.00 0.04 0.23 -0.04 3.06 3.29 1q3iA1 PHE 427 HD2 0.00 -0.03 -0.03 -0.04 7.28 7.18 1q3iA1 PHE 427 HE2 0.00 -0.03 -0.28 -0.04 7.38 7.03 1q3iA1 PHE 427 HZ 0.00 0.09 -0.18 -0.04 7.32 7.19 1q3iA1 LYS 437 HA 0.09 -0.11 0.20 -0.75 4.32 3.75 1q3iA1 ARG 438 H 0.19 0.05 0.21 -0.55 8.46 8.36 1q3iA1 ARG 438 HA 0.04 0.25 0.86 -0.75 4.34 4.74 1q3iA1 ARG 438 HB2 0.29 0.04 -6.63 -0.04 1.90 -4.43 1q3iA1 ARG 438 HB3 0.07 -0.25 -0.17 -0.04 1.80 1.41 1q3iA1 ARG 438 HG2 -0.04 0.02 -0.16 -0.04 1.67 1.45 1q3iA1 ARG 438 HG3 -0.02 0.07 -0.25 -0.04 1.67 1.44 1q3iA1 ARG 438 HD2 -0.60 0.00 0.35 -0.04 3.22 2.93 1q3iA1 ARG 438 HD3 -0.21 -0.05 -0.05 -0.04 3.22 2.87 1q3iA1 ASP 439 H 0.11 0.11 -0.02 -0.55 8.40 8.05 1q3iA1 ASP 439 HA 0.06 0.07 0.57 -0.75 4.63 4.58 1q3iA1 ASP 439 HB2 0.08 -0.06 0.14 -0.04 2.71 2.84 1q3iA1 ASP 439 HB3 0.05 0.06 0.09 -0.04 2.70 2.85 1q3iA1 THR 440 H 0.04 0.11 0.19 -0.55 8.28 8.07 1q3iA1 THR 440 HA -0.04 0.20 0.62 -0.75 4.39 4.42 1q3iA1 THR 440 HB -0.01 0.07 0.01 -0.04 4.32 4.35 1q3iA1 THR 440 HG23 0.00 -0.02 -0.11 -0.04 1.22 1.06 1q3iA1 ALA 441 H -0.06 0.19 -0.07 -0.55 8.40 7.91 1q3iA1 ALA 441 HA -0.01 0.01 0.49 -0.75 4.34 4.07 1q3iA1 ALA 441 HB3 -0.01 0.04 0.04 -0.04 1.41 1.44 1q3iA1 GLY 442 H -0.01 0.26 0.17 -0.55 8.43 8.30 1q3iA1 GLY 442 HA2 -0.01 0.02 0.32 -0.51 4.01 3.83 1q3iA1 GLY 442 HA3 -0.03 0.27 0.79 -0.51 4.01 4.54 1q3iA1 ASP 443 H -0.01 0.18 0.17 -0.55 8.40 8.20 1q3iA1 ASP 443 HA 0.00 0.16 0.61 -0.75 4.63 4.65 1q3iA1 ASP 443 HB2 0.01 0.02 0.17 -0.04 2.71 2.87 1q3iA1 ASP 443 HB3 0.00 0.07 0.16 -0.04 2.70 2.89 1q3iA1 ALA 444 H 0.01 0.17 0.18 -0.55 8.40 8.21 1q3iA1 ALA 444 HA 0.01 0.12 0.38 -0.75 4.34 4.10 1q3iA1 ALA 444 HB3 0.03 0.02 0.12 -0.04 1.41 1.54 1q3iA1 SER 445 H 0.03 0.11 -0.07 -0.55 8.46 7.98 1q3iA1 SER 445 HA 0.05 0.07 0.35 -0.75 4.49 4.21 1q3iA1 SER 445 HB2 0.03 -0.04 0.06 -0.04 3.95 3.96 1q3iA1 SER 445 HB3 0.06 0.10 -0.05 -0.04 3.93 3.99 1q3iA1 GLU 446 H 0.02 0.08 -0.20 -0.55 8.60 7.95 1q3iA1 GLU 446 HA 0.03 0.11 0.34 -0.75 4.29 4.02 1q3iA1 GLU 446 HB2 -0.01 -0.05 0.06 -0.04 2.09 2.06 1q3iA1 GLU 446 HB3 -0.02 0.09 -0.10 -0.04 1.99 1.93 1q3iA1 GLU 446 HG2 0.02 0.18 0.05 -0.04 2.34 2.55 1q3iA1 GLU 446 HG3 0.02 -0.12 0.01 -0.04 2.34 2.21 1q3iA1 SER 447 H -0.01 0.30 -0.61 -0.55 8.46 7.60 1q3iA1 SER 447 HA -0.09 0.02 0.23 -0.75 4.49 3.90 1q3iA1 SER 447 HB2 -0.00 0.17 0.14 -0.04 3.95 4.22 1q3iA1 SER 447 HB3 -0.03 -0.05 -0.07 -0.04 3.93 3.73 1q3iA1 ALA 448 H 0.01 0.51 -0.04 -0.55 8.40 8.33 1q3iA1 ALA 448 HA 0.02 0.13 0.27 -0.75 4.34 4.01 1q3iA1 ALA 448 HB3 0.04 -0.04 -0.19 -0.04 1.41 1.18 1q3iA1 LEU 449 H 0.04 0.65 -0.14 -0.55 8.37 8.37 1q3iA1 LEU 449 HA 0.03 -0.04 0.30 -0.75 4.35 3.88 1q3iA1 LEU 449 HB2 0.03 0.07 0.06 -0.04 1.64 1.76 1q3iA1 LEU 449 HB3 0.03 0.10 -0.06 -0.04 1.64 1.67 1q3iA1 LEU 449 HG 0.10 0.16 -0.02 -0.04 1.64 1.84 1q3iA1 LEU 449 HD13 0.17 -0.03 -0.16 -0.04 0.93 0.88 1q3iA1 LEU 449 HD23 0.14 -0.02 -0.10 -0.04 0.89 0.86 1q3iA1 LEU 450 H -0.03 0.64 -0.30 -0.55 8.37 8.13 1q3iA1 LEU 450 HA -0.04 0.01 0.28 -0.75 4.35 3.85 1q3iA1 LEU 450 HB2 -0.13 0.08 0.02 -0.04 1.64 1.56 1q3iA1 LEU 450 HB3 -0.17 0.16 0.09 -0.04 1.64 1.68 1q3iA1 LEU 450 HG -0.52 -0.06 -0.43 -0.04 1.64 0.59 1q3iA1 LEU 450 HD13 -0.13 -0.01 -0.01 -0.04 0.93 0.75 1q3iA1 LEU 450 HD23 -0.71 -0.01 -0.43 -0.04 0.89 -0.30 1q3iA1 LYS 451 H -0.01 0.53 -0.34 -0.55 8.42 8.05 1q3iA1 LYS 451 HA 0.21 -0.05 0.35 -0.75 4.32 4.09 1q3iA1 LYS 451 HB2 0.05 0.10 0.14 -0.04 1.87 2.12 1q3iA1 LYS 451 HB3 0.10 0.00 0.01 -0.04 1.79 1.87 1q3iA1 LYS 451 HG2 0.16 -0.14 -0.12 -0.04 1.46 1.31 1q3iA1 LYS 451 HG3 0.00 0.43 -0.07 -0.04 1.46 1.79 1q3iA1 LYS 451 HD2 0.05 0.08 -0.02 -0.04 1.69 1.76 1q3iA1 LYS 451 HD3 0.10 -0.11 0.02 -0.04 1.68 1.64 1q3iA1 LYS 451 HE2 0.05 0.06 -0.09 -0.04 2.99 2.96 1q3iA1 LYS 451 HE3 0.05 -0.08 -0.16 -0.04 2.99 2.76 1q3iA1 CYS 452 H 0.05 0.73 -0.03 -0.55 8.50 8.70 1q3iA1 CYS 452 HA 0.06 0.05 0.35 -0.75 4.58 4.29 1q3iA1 CYS 452 HB2 0.05 -0.09 0.06 -0.04 2.97 2.95 1q3iA1 CYS 452 HB3 0.06 0.09 0.16 -0.04 2.97 3.23 1q3iA1 ILE 453 H 0.05 0.81 -0.06 -0.55 8.25 8.50 1q3iA1 ILE 453 HA 0.11 -0.02 0.34 -0.75 4.18 3.86 1q3iA1 ILE 453 HB -0.00 0.07 -0.05 -0.04 1.89 1.88 1q3iA1 ILE 453 HG12 -0.03 0.18 -0.12 -0.04 1.49 1.48 1q3iA1 ILE 453 HG13 -0.12 0.04 -0.26 -0.04 1.21 0.84 1q3iA1 ILE 453 HG23 -0.06 -0.01 -0.15 -0.04 0.93 0.67 1q3iA1 ILE 453 HD13 -0.10 -0.05 -0.13 -0.04 0.88 0.56 1q3iA1 GLU 454 H 0.10 0.56 -0.32 -0.55 8.60 8.39 1q3iA1 GLU 454 HA 0.09 0.10 0.33 -0.75 4.29 4.05 1q3iA1 GLU 454 HB2 0.28 0.05 0.10 -0.04 2.09 2.48 1q3iA1 GLU 454 HB3 0.21 0.15 0.16 -0.04 1.99 2.47 1q3iA1 GLU 454 HG2 0.07 -0.02 -0.07 -0.04 2.34 2.28 1q3iA1 GLU 454 HG3 0.05 0.02 -0.29 -0.04 2.34 2.08 1q3iA1 LEU 455 H 0.09 0.66 -0.09 -0.55 8.37 8.48 1q3iA1 LEU 455 HA 0.04 -0.03 0.45 -0.75 4.35 4.05 1q3iA1 LEU 455 HB2 0.05 0.12 0.16 -0.04 1.64 1.94 1q3iA1 LEU 455 HB3 0.03 -0.02 0.00 -0.04 1.64 1.61 1q3iA1 LEU 455 HG 0.06 0.01 0.06 -0.04 1.64 1.73 1q3iA1 LEU 455 HD13 0.03 0.02 -0.06 -0.04 0.93 0.88 1q3iA1 LEU 455 HD23 0.01 -0.02 -0.01 -0.04 0.89 0.83 1q3iA1 SER 456 H 0.10 0.65 -0.02 -0.55 8.46 8.65 1q3iA1 SER 456 HA 0.07 0.07 0.57 -0.75 4.49 4.44 1q3iA1 SER 456 HB2 0.31 0.03 0.06 -0.04 3.95 4.31 1q3iA1 SER 456 HB3 0.31 -0.10 -0.01 -0.04 3.93 4.09 1q3iA1 CYS 457 H 0.11 0.58 -0.11 -0.55 8.50 8.53 1q3iA1 CYS 457 HA 0.11 0.14 0.97 -0.75 4.58 5.05 1q3iA1 CYS 457 HB2 0.02 0.15 -0.04 -0.04 2.97 3.06 1q3iA1 CYS 457 HB3 0.02 -0.10 0.01 -0.04 2.97 2.86 1q3iA1 GLY 458 H 0.06 0.39 0.02 -0.55 8.43 8.34 1q3iA1 GLY 458 HA2 0.03 0.04 0.35 -0.51 4.01 3.92 1q3iA1 GLY 458 HA3 0.02 0.12 0.85 -0.51 4.01 4.49 1q3iA1 SER 459 H 0.01 0.10 0.13 -0.55 8.46 8.16 1q3iA1 SER 459 HA 0.04 -0.02 0.43 -0.75 4.49 4.19 1q3iA1 SER 459 HB2 0.01 0.09 0.17 -0.04 3.95 4.18 1q3iA1 SER 459 HB3 0.01 0.09 0.16 -0.04 3.93 4.15 1q3iA1 VAL 460 H 0.08 0.16 0.22 -0.55 8.24 8.15 1q3iA1 VAL 460 HA -0.00 0.19 0.59 -0.75 4.13 4.16 1q3iA1 VAL 460 HB -0.01 0.06 0.05 -0.04 2.12 2.18 1q3iA1 VAL 460 HG13 0.08 0.05 -0.00 -0.04 0.97 1.05 1q3iA1 VAL 460 HG23 0.01 -0.00 -0.16 -0.04 0.95 0.76 1q3iA1 ARG 461 H 0.06 0.00 -0.00 -0.55 8.46 7.97 1q3iA1 ARG 461 HA 0.04 0.16 0.43 -0.75 4.34 4.21 1q3iA1 ARG 461 HB2 0.08 0.04 0.12 -0.04 1.90 2.10 1q3iA1 ARG 461 HB3 0.04 -0.11 0.12 -0.04 1.80 1.82 1q3iA1 ARG 461 HG2 0.03 0.04 -0.01 -0.04 1.67 1.70 1q3iA1 ARG 461 HG3 0.04 0.01 -0.00 -0.04 1.67 1.68 1q3iA1 ARG 461 HD2 0.02 -0.03 -0.10 -0.04 3.22 3.07 1q3iA1 ARG 461 HD3 0.02 0.07 -0.82 -0.04 3.22 2.45 1q3iA1 LYS 462 H 0.02 0.03 -0.30 -0.55 8.42 7.61 1q3iA1 LYS 462 HA 0.01 0.08 0.35 -0.75 4.32 4.00 1q3iA1 LYS 462 HB2 0.01 -0.06 0.05 -0.04 1.87 1.82 1q3iA1 LYS 462 HB3 0.00 0.16 -0.01 -0.04 1.79 1.90 1q3iA1 LYS 462 HG2 -0.00 0.06 -0.09 -0.04 1.46 1.38 1q3iA1 LYS 462 HG3 -0.00 -0.02 0.06 -0.04 1.46 1.46 1q3iA1 LYS 462 HD2 0.00 0.02 -0.01 -0.04 1.69 1.65 1q3iA1 LYS 462 HD3 0.00 -0.03 -0.00 -0.04 1.68 1.61 1q3iA1 LYS 462 HE2 0.00 -0.04 0.01 -0.04 2.99 2.92 1q3iA1 LYS 462 HE3 -0.00 0.04 -0.01 -0.04 2.99 2.98 1q3iA1 MET 463 H -0.00 0.13 -0.57 -0.55 8.47 7.48 1q3iA1 MET 463 HA -0.03 0.03 0.36 -0.75 4.52 4.12 1q3iA1 MET 463 HB2 -0.04 0.08 0.03 -0.04 2.15 2.18 1q3iA1 MET 463 HB3 -0.04 0.07 0.10 -0.04 2.03 2.12 1q3iA1 MET 463 HG2 -0.10 0.03 -0.33 -0.04 2.63 2.20 1q3iA1 MET 463 HG3 -0.09 -0.06 -0.04 -0.04 2.56 2.34 1q3iA1 MET 463 HE3 -0.08 0.05 -0.07 -0.04 2.10 1.96 1q3iA1 ARG 464 H -0.01 0.57 -0.25 -0.55 8.46 8.22 1q3iA1 ARG 464 HA 0.00 0.07 0.34 -0.75 4.34 4.00 1q3iA1 ARG 464 HB2 0.02 0.07 0.13 -0.04 1.90 2.08 1q3iA1 ARG 464 HB3 0.03 -0.08 0.03 -0.04 1.80 1.74 1q3iA1 ARG 464 HG2 0.01 -0.00 0.01 -0.04 1.67 1.65 1q3iA1 ARG 464 HG3 -0.01 0.05 -0.00 -0.04 1.67 1.66 1q3iA1 ARG 464 HD2 0.01 -0.13 -0.01 -0.04 3.22 3.04 1q3iA1 ARG 464 HD3 0.02 -0.09 0.06 -0.04 3.22 3.17 1q3iA1 ASP 465 H 0.01 0.20 -0.49 -0.55 8.40 7.57 1q3iA1 ASP 465 HA 0.02 0.04 0.45 -0.75 4.63 4.39 1q3iA1 ASP 465 HB2 0.01 0.08 0.15 -0.04 2.71 2.91 1q3iA1 ASP 465 HB3 0.01 -0.04 -0.06 -0.04 2.70 2.58 1q3iA1 ARG 466 H -0.00 0.37 -0.18 -0.55 8.46 8.10 1q3iA1 ARG 466 HA 0.01 0.17 0.83 -0.75 4.34 4.60 1q3iA1 ARG 466 HB2 -0.01 -0.03 0.07 -0.04 1.90 1.89 1q3iA1 ARG 466 HB3 -0.01 -0.01 0.08 -0.04 1.80 1.82 1q3iA1 ARG 466 HG2 -0.01 -0.03 0.11 -0.04 1.67 1.71 1q3iA1 ARG 466 HG3 0.00 0.05 0.16 -0.04 1.67 1.84 1q3iA1 ARG 466 HD2 0.00 -0.01 -0.01 -0.04 3.22 3.16 1q3iA1 ARG 466 HD3 -0.01 -0.04 0.01 -0.04 3.22 3.15 1q3iA1 ASN 467 H 0.03 0.21 -0.78 -0.55 8.53 7.44 1q3iA1 ASN 467 HA 0.04 0.41 0.70 -0.75 4.76 5.15 1q3iA1 ASN 467 HB2 -0.05 0.12 0.03 -0.04 2.88 2.94 1q3iA1 ASN 467 HB3 -0.07 -0.10 0.06 -0.04 2.79 2.64 1q3iA1 ASN 467 HD21 -0.07 -0.15 -0.09 -0.04 7.03 6.68 1q3iA1 ASN 467 HD22 -0.05 0.26 -0.23 -0.04 7.74 7.68 1q3iA1 PRO 468 HA 0.05 0.01 0.43 -0.51 4.44 4.42 1q3iA1 PRO 468 HB2 0.07 -0.12 0.06 -0.04 2.28 2.26 1q3iA1 PRO 468 HB3 0.04 0.03 0.07 -0.04 2.02 2.12 1q3iA1 PRO 468 HG2 0.04 -0.02 0.04 -0.04 2.03 2.06 1q3iA1 PRO 468 HG3 0.04 0.10 0.11 -0.04 2.03 2.24 1q3iA1 PRO 468 HD2 0.05 0.26 -0.11 -0.04 3.68 3.83 1q3iA1 PRO 468 HD3 0.04 0.07 -0.39 -0.04 3.65 3.33 1q3iA1 LYS 469 H -0.01 0.07 0.22 -0.55 8.42 8.14 1q3iA1 LYS 469 HA -0.65 0.21 0.73 -0.75 4.32 3.86 1q3iA1 LYS 469 HB2 -0.07 -0.07 0.15 -0.04 1.87 1.83 1q3iA1 LYS 469 HB3 -0.18 -0.03 0.01 -0.04 1.79 1.55 1q3iA1 LYS 469 HG2 -0.20 0.08 0.07 -0.04 1.46 1.37 1q3iA1 LYS 469 HG3 0.02 0.01 0.09 -0.04 1.46 1.53 1q3iA1 LYS 469 HD2 0.02 0.05 0.03 -0.04 1.69 1.75 1q3iA1 LYS 469 HD3 -0.03 -0.08 -0.00 -0.04 1.68 1.52 1q3iA1 LYS 469 HE2 -0.01 0.08 0.03 -0.04 2.99 3.05 1q3iA1 LYS 469 HE3 -0.04 -0.10 -0.01 -0.04 2.99 2.81 1q3iA1 VAL 470 H -0.32 0.53 0.48 -0.55 8.24 8.39 1q3iA1 VAL 470 HA 0.01 0.17 0.93 -0.75 4.13 4.49 1q3iA1 VAL 470 HB -0.20 -0.06 -0.06 -0.04 2.12 1.76 1q3iA1 VAL 470 HG13 0.33 -0.02 -0.04 -0.04 0.97 1.20 1q3iA1 VAL 470 HG23 0.10 0.06 -0.22 -0.04 0.95 0.84 1q3iA1 ALA 471 H -0.26 0.23 0.40 -0.55 8.40 8.23 1q3iA1 ALA 471 HA 0.01 0.17 0.71 -0.75 4.34 4.47 1q3iA1 ALA 471 HB3 -0.07 -0.00 -0.06 -0.04 1.41 1.23 1q3iA1 GLU 472 H 0.02 0.25 0.18 -0.55 8.60 8.50 1q3iA1 GLU 472 HA -0.04 0.19 0.74 -0.75 4.29 4.43 1q3iA1 GLU 472 HB2 -0.06 0.08 -0.28 -0.04 2.09 1.79 1q3iA1 GLU 472 HB3 -0.01 -0.07 -0.07 -0.04 1.99 1.80 1q3iA1 GLU 472 HG2 0.01 -0.02 -0.09 -0.04 2.34 2.20 1q3iA1 GLU 472 HG3 -0.01 0.16 0.20 -0.04 2.34 2.64 1q3iA1 ILE 473 H 0.03 0.66 0.35 -0.55 8.25 8.75 1q3iA1 ILE 473 HA 0.05 0.08 0.76 -0.75 4.18 4.32 1q3iA1 ILE 473 HB 0.17 -0.08 -0.02 -0.04 1.89 1.92 1q3iA1 ILE 473 HG12 0.10 0.07 -0.01 -0.04 1.49 1.61 1q3iA1 ILE 473 HG13 0.14 -0.17 -0.59 -0.04 1.21 0.55 1q3iA1 ILE 473 HG23 0.10 0.05 -0.01 -0.04 0.93 1.04 1q3iA1 ILE 473 HD13 0.23 0.03 -0.06 -0.04 0.88 1.04 1q3iA1 SER 474 H 0.03 0.12 0.11 -0.55 8.46 8.17 1q3iA1 SER 474 HA 0.03 0.23 0.75 -0.75 4.49 4.74 1q3iA1 SER 474 HB2 0.01 -0.02 0.05 -0.04 3.95 3.95 1q3iA1 SER 474 HB3 0.01 -0.00 0.11 -0.04 3.93 4.00 1q3iA1 TYR 481 HA -0.04 -0.10 0.42 -0.75 4.56 4.09 1q3iA1 TYR 481 HB2 -0.04 0.09 0.07 -0.04 3.06 3.14 1q3iA1 TYR 481 HB3 -0.03 -0.11 0.03 -0.04 2.98 2.82 1q3iA1 TYR 481 HD2 -0.01 -0.00 -0.57 -0.04 7.15 6.53 1q3iA1 TYR 481 HE2 0.02 -0.01 -0.12 -0.04 6.85 6.70 1q3iA1 GLN 482 H 0.13 0.54 0.33 -0.55 8.47 8.92 1q3iA1 GLN 482 HA 0.16 0.17 0.62 -0.75 4.36 4.56 1q3iA1 GLN 482 HB2 0.01 -0.07 0.11 -0.04 2.15 2.16 1q3iA1 GLN 482 HB3 0.03 0.10 0.12 -0.04 2.02 2.23 1q3iA1 GLN 482 HG2 0.02 -0.07 0.09 -0.04 2.40 2.39 1q3iA1 GLN 482 HG3 0.04 0.18 0.00 -0.04 2.39 2.57 1q3iA1 GLN 482 HE21 -0.00 -0.10 -0.03 -0.04 6.97 6.80 1q3iA1 GLN 482 HE22 0.01 0.17 -0.07 -0.04 7.69 7.76 1q3iA1 LEU 483 H 0.08 0.34 0.26 -0.55 8.37 8.50 1q3iA1 LEU 483 HA -0.06 0.41 1.01 -0.75 4.35 4.96 1q3iA1 LEU 483 HB2 -0.16 -0.02 0.03 -0.04 1.64 1.45 1q3iA1 LEU 483 HB3 -0.20 0.00 -0.24 -0.04 1.64 1.16 1q3iA1 LEU 483 HG 0.11 -0.03 -0.18 -0.04 1.64 1.50 1q3iA1 LEU 483 HD13 -0.03 -0.03 -0.48 -0.04 0.93 0.35 1q3iA1 LEU 483 HD23 -0.07 0.00 -0.18 -0.04 0.89 0.61 1q3iA1 SER 484 H -0.11 0.41 0.32 -0.55 8.46 8.54 1q3iA1 SER 484 HA -0.14 0.07 0.54 -0.75 4.49 4.21 1q3iA1 SER 484 HB2 -0.12 0.07 0.14 -0.04 3.95 4.01 1q3iA1 SER 484 HB3 -0.02 0.06 0.24 -0.04 3.93 4.17 1q3iA1 ILE 485 H -0.37 0.35 0.34 -0.55 8.25 8.03 1q3iA1 ILE 485 HA -0.21 0.34 1.07 -0.75 4.18 4.62 1q3iA1 ILE 485 HB -0.83 -0.10 0.09 -0.04 1.89 1.02 1q3iA1 ILE 485 HG12 -0.67 0.03 -0.13 -0.04 1.49 0.68 1q3iA1 ILE 485 HG13 -0.61 -0.13 -0.37 -0.04 1.21 0.06 1q3iA1 ILE 485 HG23 -0.96 0.01 -0.13 -0.04 0.93 -0.18 1q3iA1 ILE 485 HD13 -1.59 0.01 -0.15 -0.04 0.88 -0.90 1q3iA1 HIS 486 H 0.03 0.29 0.36 -0.55 8.41 8.54 1q3iA1 HIS 486 HA -0.01 0.39 0.95 -0.75 4.63 5.21 1q3iA1 HIS 486 HB2 -0.05 -0.19 -0.11 -0.04 3.26 2.87 1q3iA1 HIS 486 HB3 -0.02 0.30 -0.19 -0.04 3.20 3.24 1q3iA1 HIS 486 HD2 -0.13 0.02 -0.40 -0.04 6.97 6.42 1q3iA1 HIS 486 HE1 -0.05 0.03 -0.04 -0.04 7.75 7.65 1q3iA1 GLU 487 H 0.15 0.42 -0.01 -0.55 8.60 8.61 1q3iA1 GLU 487 HA 0.06 0.22 0.71 -0.75 4.29 4.53 1q3iA1 GLU 487 HB2 0.08 -0.04 0.13 -0.04 2.09 2.23 1q3iA1 GLU 487 HB3 0.03 0.07 0.07 -0.04 1.99 2.12 1q3iA1 GLU 487 HG2 0.04 0.14 0.07 -0.04 2.34 2.55 1q3iA1 GLU 487 HG3 0.33 -0.08 -0.06 -0.04 2.34 2.50 1q3iA1 ARG 488 H -0.01 0.42 0.19 -0.55 8.46 8.50 1q3iA1 ARG 488 HA -0.02 -0.04 0.29 -0.75 4.34 3.82 1q3iA1 ARG 488 HB2 -0.04 0.18 -0.03 -0.04 1.90 1.97 1q3iA1 ARG 488 HB3 -0.04 -0.21 -0.08 -0.04 1.80 1.43 1q3iA1 ARG 488 HG2 -0.04 -0.03 -0.11 -0.04 1.67 1.45 1q3iA1 ARG 488 HG3 -0.02 0.09 -0.24 -0.04 1.67 1.47 1q3iA1 ARG 488 HD2 -0.04 0.05 -0.26 -0.04 3.22 2.93 1q3iA1 ARG 488 HD3 -0.04 0.00 -0.17 -0.04 3.22 2.97 1q3iA1 GLU 489 H -0.04 0.06 0.14 -0.55 8.60 8.22 1q3iA1 GLU 489 HA -0.02 0.27 0.46 -0.75 4.29 4.24 1q3iA1 GLU 489 HB2 -0.04 0.09 0.08 -0.04 2.09 2.18 1q3iA1 GLU 489 HB3 -0.04 -0.16 0.06 -0.04 1.99 1.80 1q3iA1 GLU 489 HG2 -0.02 -0.03 -0.07 -0.04 2.34 2.17 1q3iA1 GLU 489 HG3 -0.02 0.08 0.08 -0.04 2.34 2.44 1q3iA1 ASP 490 H -0.04 -0.03 -0.20 -0.55 8.40 7.58 1q3iA1 ASP 490 HA -0.03 0.02 0.28 -0.75 4.63 4.14 1q3iA1 ASP 490 HB2 -0.04 -0.14 0.02 -0.04 2.71 2.52 1q3iA1 ASP 490 HB3 -0.03 0.01 -0.03 -0.04 2.70 2.61 1q3iA1 ASN 492 H -0.03 0.07 -0.24 -0.55 8.53 7.78 1q3iA1 ASN 492 HA -0.02 0.25 0.83 -0.75 4.76 5.06 1q3iA1 ASN 492 HB2 -0.03 -0.10 0.03 -0.04 2.88 2.75 1q3iA1 ASN 492 HB3 -0.02 0.06 -0.01 -0.04 2.79 2.77 1q3iA1 ASN 492 HD21 -0.03 0.01 -0.04 -0.04 7.03 6.93 1q3iA1 ASN 492 HD22 -0.03 -0.14 -0.19 -0.04 7.74 7.34 1q3iA1 PRO 493 HA -0.03 0.21 0.33 -0.51 4.44 4.45 1q3iA1 PRO 493 HB2 -0.01 -0.03 -0.00 -0.04 2.28 2.20 1q3iA1 PRO 493 HB3 -0.01 0.10 0.09 -0.04 2.02 2.16 1q3iA1 PRO 493 HG2 -0.02 -0.09 0.06 -0.04 2.03 1.95 1q3iA1 PRO 493 HG3 -0.01 0.03 0.07 -0.04 2.03 2.08 1q3iA1 PRO 493 HD2 -0.02 0.03 0.25 -0.04 3.68 3.90 1q3iA1 PRO 493 HD3 -0.02 0.32 0.08 -0.04 3.65 3.99 1q3iA1 GLN 494 H -0.04 0.01 -0.43 -0.55 8.47 7.47 1q3iA1 GLN 494 HA -0.05 0.07 0.48 -0.75 4.36 4.10 1q3iA1 GLN 494 HB2 -0.03 -0.02 0.00 -0.04 2.15 2.06 1q3iA1 GLN 494 HB3 -0.02 -0.02 0.13 -0.04 2.02 2.07 1q3iA1 GLN 494 HG2 -0.02 -0.02 0.02 -0.04 2.40 2.34 1q3iA1 GLN 494 HG3 -0.01 -0.01 0.02 -0.04 2.39 2.35 1q3iA1 GLN 494 HE21 -0.00 0.02 -0.05 -0.04 6.97 6.89 1q3iA1 GLN 494 HE22 -0.01 -0.00 -0.03 -0.04 7.69 7.61 1q3iA1 SER 495 H -0.10 0.46 -0.17 -0.55 8.46 8.11 1q3iA1 SER 495 HA -0.15 0.28 0.96 -0.75 4.49 4.83 1q3iA1 SER 495 HB2 -0.02 0.11 0.14 -0.04 3.95 4.14 1q3iA1 SER 495 HB3 -0.03 -0.12 -0.04 -0.04 3.93 3.70 1q3iA1 HIS 496 H 0.03 0.27 0.18 -0.55 8.41 8.34 1q3iA1 HIS 496 HA -0.00 0.36 1.17 -0.75 4.63 5.41 1q3iA1 HIS 496 HB2 -0.01 -0.04 0.02 -0.04 3.26 3.19 1q3iA1 HIS 496 HB3 -0.12 -0.07 0.04 -0.04 3.20 3.00 1q3iA1 HIS 496 HD2 0.07 0.09 -0.57 -0.04 6.97 6.50 1q3iA1 HIS 496 HE1 0.23 0.02 -0.10 -0.04 7.75 7.85 1q3iA1 VAL 497 H 0.03 0.44 0.35 -0.55 8.24 8.51 1q3iA1 VAL 497 HA -0.09 0.16 1.07 -0.75 4.13 4.52 1q3iA1 VAL 497 HB -0.06 -0.02 -0.08 -0.04 2.12 1.92 1q3iA1 VAL 497 HG13 -0.06 0.02 -0.01 -0.04 0.97 0.89 1q3iA1 VAL 497 HG23 -0.10 -0.02 -0.27 -0.04 0.95 0.52 1q3iA1 LEU 498 H -0.17 0.83 0.40 -0.55 8.37 8.88 1q3iA1 LEU 498 HA -0.25 0.22 0.94 -0.75 4.35 4.51 1q3iA1 LEU 498 HB2 -0.41 0.00 0.04 -0.04 1.64 1.24 1q3iA1 LEU 498 HB3 -0.24 -0.09 0.17 -0.04 1.64 1.45 1q3iA1 LEU 498 HG -0.41 -0.02 -0.12 -0.04 1.64 1.04 1q3iA1 LEU 498 HD13 -0.36 -0.02 -0.08 -0.04 0.93 0.43 1q3iA1 LEU 498 HD23 -0.21 0.01 -0.51 -0.04 0.89 0.14 1q3iA1 VAL 499 H -0.10 0.74 0.40 -0.55 8.24 8.73 1q3iA1 VAL 499 HA -0.11 0.16 1.10 -0.75 4.13 4.53 1q3iA1 VAL 499 HB -0.09 0.03 0.08 -0.04 2.12 2.10 1q3iA1 VAL 499 HG13 -0.16 -0.01 -0.19 -0.04 0.97 0.58 1q3iA1 VAL 499 HG23 -0.03 0.06 0.07 -0.04 0.95 1.01 1q3iA1 MET 500 H -0.11 0.70 0.40 -0.55 8.47 8.93 1q3iA1 MET 500 HA -0.10 0.36 1.17 -0.75 4.52 5.19 1q3iA1 MET 500 HB2 -0.21 -0.05 -0.22 -0.04 2.15 1.63 1q3iA1 MET 500 HB3 -0.17 -0.09 -0.08 -0.04 2.03 1.65 1q3iA1 MET 500 HG2 -0.16 -0.05 -0.26 -0.04 2.63 2.12 1q3iA1 MET 500 HG3 -0.25 0.13 -0.02 -0.04 2.56 2.39 1q3iA1 MET 500 HE3 -0.64 -0.01 -0.16 -0.04 2.10 1.26 1q3iA1 LYS 501 H -0.10 0.59 0.45 -0.55 8.42 8.80 1q3iA1 LYS 501 HA -0.37 0.30 0.93 -0.75 4.32 4.43 1q3iA1 LYS 501 HB2 -0.95 -0.02 0.20 -0.04 1.87 1.06 1q3iA1 LYS 501 HB3 -0.31 0.04 -0.11 -0.04 1.79 1.36 1q3iA1 LYS 501 HG2 -0.09 0.00 0.03 -0.04 1.46 1.36 1q3iA1 LYS 501 HG3 -0.17 -0.11 -0.15 -0.04 1.46 0.99 1q3iA1 LYS 501 HD2 -0.03 -0.09 -0.06 -0.04 1.69 1.48 1q3iA1 LYS 501 HD3 0.03 0.21 -0.03 -0.04 1.68 1.85 1q3iA1 LYS 501 HE2 -0.01 -0.18 -0.04 -0.04 2.99 2.72 1q3iA1 LYS 501 HE3 0.04 0.02 0.01 -0.04 2.99 3.02 1q3iA1 GLY 502 H -0.32 0.32 0.35 -0.55 8.43 8.23 1q3iA1 GLY 502 HA2 -0.06 0.03 0.35 -0.51 4.01 3.82 1q3iA1 GLY 502 HA3 -0.00 0.20 0.84 -0.51 4.01 4.53 1q3iA1 ALA 503 H 0.01 0.20 0.18 -0.55 8.40 8.25 1q3iA1 ALA 503 HA 0.01 0.17 0.47 -0.75 4.34 4.24 1q3iA1 ALA 503 HB3 0.03 0.01 0.15 -0.04 1.41 1.56 1q3iA1 PRO 504 HA 0.13 0.06 0.43 -0.51 4.44 4.55 1q3iA1 PRO 504 HB2 -1.04 -0.05 0.12 -0.04 2.28 1.27 1q3iA1 PRO 504 HB3 -0.40 0.05 -0.02 -0.04 2.02 1.60 1q3iA1 PRO 504 HG2 -0.22 0.06 -0.09 -0.04 2.03 1.74 1q3iA1 PRO 504 HG3 -0.04 -0.03 -0.36 -0.04 2.03 1.56 1q3iA1 PRO 504 HD2 -0.02 0.07 0.24 -0.04 3.68 3.93 1q3iA1 PRO 504 HD3 -0.00 0.29 0.28 -0.04 3.65 4.18 1q3iA1 GLU 505 H -0.07 0.17 -0.04 -0.55 8.60 8.11 1q3iA1 GLU 505 HA 0.07 0.08 0.36 -0.75 4.29 4.05 1q3iA1 GLU 505 HB2 0.10 -0.02 0.10 -0.04 2.09 2.23 1q3iA1 GLU 505 HB3 0.07 0.07 -0.09 -0.04 1.99 1.99 1q3iA1 GLU 505 HG2 0.12 0.03 0.00 -0.04 2.34 2.45 1q3iA1 GLU 505 HG3 0.26 -0.01 0.01 -0.04 2.34 2.56 1q3iA1 ARG 506 H 0.04 0.04 -0.33 -0.55 8.46 7.66 1q3iA1 ARG 506 HA 0.03 0.07 0.39 -0.75 4.34 4.08 1q3iA1 ARG 506 HB2 0.05 0.04 0.05 -0.04 1.90 1.99 1q3iA1 ARG 506 HB3 0.06 0.08 0.00 -0.04 1.80 1.90 1q3iA1 ARG 506 HG2 0.04 -0.09 0.03 -0.04 1.67 1.61 1q3iA1 ARG 506 HG3 0.03 0.07 0.03 -0.04 1.67 1.76 1q3iA1 ARG 506 HD2 0.03 0.04 -0.02 -0.04 3.22 3.23 1q3iA1 ARG 506 HD3 0.03 0.05 -0.05 -0.04 3.22 3.21 1q3iA1 ILE 507 H 0.05 0.60 -0.25 -0.55 8.25 8.10 1q3iA1 ILE 507 HA 0.03 0.05 0.24 -0.75 4.18 3.75 1q3iA1 ILE 507 HB 0.13 0.10 0.11 -0.04 1.89 2.19 1q3iA1 ILE 507 HG12 0.01 0.15 -0.37 -0.04 1.49 1.23 1q3iA1 ILE 507 HG13 -0.06 -0.01 -0.27 -0.04 1.21 0.82 1q3iA1 ILE 507 HG23 0.10 -0.04 -0.43 -0.04 0.93 0.51 1q3iA1 ILE 507 HD13 -0.05 0.01 -0.47 -0.04 0.88 0.33 1q3iA1 LEU 508 H -0.00 0.69 -0.06 -0.55 8.37 8.45 1q3iA1 LEU 508 HA -0.06 -0.03 0.30 -0.75 4.35 3.80 1q3iA1 LEU 508 HB2 -0.81 0.02 0.06 -0.04 1.64 0.88 1q3iA1 LEU 508 HB3 -0.36 0.09 0.09 -0.04 1.64 1.43 1q3iA1 LEU 508 HG -1.96 -0.07 -0.03 -0.04 1.64 -0.46 1q3iA1 LEU 508 HD13 -0.32 0.00 -0.13 -0.04 0.93 0.45 1q3iA1 LEU 508 HD23 -0.72 -0.01 0.02 -0.04 0.89 0.14 1q3iA1 ASP 509 H -0.05 0.40 -0.37 -0.55 8.40 7.84 1q3iA1 ASP 509 HA -0.05 0.01 0.39 -0.75 4.63 4.22 1q3iA1 ASP 509 HB2 0.01 0.21 0.13 -0.04 2.71 3.01 1q3iA1 ASP 509 HB3 0.00 -0.07 0.04 -0.04 2.70 2.63 1q3iA1 ARG 510 H 0.01 0.48 -0.37 -0.55 8.46 8.02 1q3iA1 ARG 510 HA 0.01 0.03 0.68 -0.75 4.34 4.30 1q3iA1 ARG 510 HB2 -0.01 0.11 0.05 -0.04 1.90 2.01 1q3iA1 ARG 510 HB3 -0.02 -0.01 0.17 -0.04 1.80 1.89 1q3iA1 ARG 510 HG2 0.04 -0.07 0.03 -0.04 1.67 1.63 1q3iA1 ARG 510 HG3 0.04 0.16 0.03 -0.04 1.67 1.87 1q3iA1 ARG 510 HD2 -0.00 -0.05 -0.06 -0.04 3.22 3.06 1q3iA1 ARG 510 HD3 -0.08 0.15 0.05 -0.04 3.22 3.29 1q3iA1 CYS 511 H 0.00 0.58 -0.39 -0.55 8.50 8.14 1q3iA1 CYS 511 HA 0.02 0.04 1.03 -0.75 4.58 4.92 1q3iA1 CYS 511 HB2 0.07 0.13 0.10 -0.04 2.97 3.23 1q3iA1 CYS 511 HB3 0.11 0.03 0.01 -0.04 2.97 3.08 1q3iA1 SER 512 H 0.02 0.36 0.14 -0.55 8.46 8.43 1q3iA1 SER 512 HA 0.01 0.18 0.85 -0.75 4.49 4.77 1q3iA1 SER 512 HB2 0.01 -0.06 0.03 -0.04 3.95 3.90 1q3iA1 SER 512 HB3 0.01 -0.00 0.06 -0.04 3.93 3.96 1q3iA1 SER 513 H 0.03 0.27 0.15 -0.55 8.46 8.37 1q3iA1 SER 513 HA 0.04 0.10 0.92 -0.75 4.49 4.79 1q3iA1 SER 513 HB2 0.03 -0.07 -0.03 -0.04 3.95 3.84 1q3iA1 SER 513 HB3 0.02 -0.00 -0.14 -0.04 3.93 3.77 1q3iA1 ILE 514 H 0.06 0.26 0.20 -0.55 8.25 8.22 1q3iA1 ILE 514 HA 0.15 0.20 0.56 -0.75 4.18 4.32 1q3iA1 ILE 514 HB 0.16 0.10 -0.12 -0.04 1.89 1.99 1q3iA1 ILE 514 HG12 0.15 0.08 -0.17 -0.04 1.49 1.51 1q3iA1 ILE 514 HG13 0.42 0.14 -0.02 -0.04 1.21 1.71 1q3iA1 ILE 514 HG23 0.09 0.01 -0.21 -0.04 0.93 0.77 1q3iA1 ILE 514 HD13 0.22 -0.04 -0.13 -0.04 0.88 0.89 1q3iA1 LEU 515 H 0.08 0.58 0.26 -0.55 8.37 8.74 1q3iA1 LEU 515 HA 0.02 0.30 0.72 -0.75 4.35 4.64 1q3iA1 LEU 515 HB2 -0.01 0.12 0.19 -0.04 1.64 1.90 1q3iA1 LEU 515 HB3 -0.01 -0.21 -0.12 -0.04 1.64 1.25 1q3iA1 LEU 515 HG -0.02 0.03 -0.15 -0.04 1.64 1.46 1q3iA1 LEU 515 HD13 -0.07 -0.03 -0.10 -0.04 0.93 0.69 1q3iA1 LEU 515 HD23 -0.01 -0.03 -0.56 -0.04 0.89 0.25 1q3iA1 VAL 516 H 0.02 0.82 0.20 -0.55 8.24 8.73 1q3iA1 VAL 516 HA 0.02 0.00 0.86 -0.75 4.13 4.26 1q3iA1 VAL 516 HB 0.03 0.06 0.13 -0.04 2.12 2.30 1q3iA1 VAL 516 HG13 0.03 -0.01 -0.07 -0.04 0.97 0.87 1q3iA1 VAL 516 HG23 0.04 0.03 -0.27 -0.04 0.95 0.71 1q3iA1 GLN 517 H 0.06 0.13 0.14 -0.55 8.47 8.25 1q3iA1 GLN 517 HA 0.06 -0.04 0.40 -0.75 4.36 4.03 1q3iA1 GLN 517 HB2 0.03 0.18 -0.03 -0.04 2.15 2.28 1q3iA1 GLN 517 HB3 0.03 0.04 0.25 -0.04 2.02 2.30 1q3iA1 GLN 517 HG2 0.04 -0.04 -0.05 -0.04 2.40 2.31 1q3iA1 GLN 517 HG3 0.03 0.06 0.01 -0.04 2.39 2.46 1q3iA1 GLN 517 HE21 0.08 0.01 0.06 -0.04 6.97 7.08 1q3iA1 GLN 517 HE22 0.05 0.09 0.06 -0.04 7.69 7.85 1q3iA1 GLY 518 H 0.01 -0.01 -0.24 -0.55 8.43 7.65 1q3iA1 GLY 518 HA2 -0.02 -0.01 0.17 -0.51 4.01 3.64 1q3iA1 GLY 518 HA3 -0.00 0.15 0.39 -0.51 4.01 4.04 1q3iA1 LYS 519 H 0.01 0.52 -0.70 -0.55 8.42 7.70 1q3iA1 LYS 519 HA 0.00 0.12 0.78 -0.75 4.32 4.47 1q3iA1 LYS 519 HB2 0.01 0.06 0.07 -0.04 1.87 1.98 1q3iA1 LYS 519 HB3 0.02 0.00 0.08 -0.04 1.79 1.85 1q3iA1 LYS 519 HG2 0.01 -0.01 0.06 -0.04 1.46 1.48 1q3iA1 LYS 519 HG3 0.01 -0.02 0.01 -0.04 1.46 1.41 1q3iA1 LYS 519 HD2 0.02 -0.06 -0.13 -0.04 1.69 1.47 1q3iA1 LYS 519 HD3 0.02 0.03 -0.53 -0.04 1.68 1.16 1q3iA1 LYS 519 HE2 0.01 0.02 0.03 -0.04 2.99 3.01 1q3iA1 LYS 519 HE3 0.01 -0.02 0.08 -0.04 2.99 3.02 1q3iA1 GLU 520 H 0.01 0.17 0.17 -0.55 8.60 8.40 1q3iA1 GLU 520 HA 0.02 0.21 0.66 -0.75 4.29 4.43 1q3iA1 GLU 520 HB2 0.00 0.01 0.01 -0.04 2.09 2.07 1q3iA1 GLU 520 HB3 0.01 -0.00 0.15 -0.04 1.99 2.11 1q3iA1 GLU 520 HG2 0.01 -0.00 -0.22 -0.04 2.34 2.09 1q3iA1 GLU 520 HG3 0.02 -0.07 -0.09 -0.04 2.34 2.16 1q3iA1 ILE 521 H 0.04 0.72 0.39 -0.55 8.25 8.84 1q3iA1 ILE 521 HA 0.02 0.20 0.98 -0.75 4.18 4.63 1q3iA1 ILE 521 HB 0.03 -0.01 0.07 -0.04 1.89 1.95 1q3iA1 ILE 521 HG12 0.04 0.12 0.06 -0.04 1.49 1.67 1q3iA1 ILE 521 HG13 0.05 0.07 -0.17 -0.04 1.21 1.12 1q3iA1 ILE 521 HG23 0.03 0.01 -0.28 -0.04 0.93 0.65 1q3iA1 ILE 521 HD13 0.05 -0.03 -0.06 -0.04 0.88 0.79 1q3iA1 PRO 522 HA 0.02 0.13 0.49 -0.51 4.44 4.57 1q3iA1 PRO 522 HB2 0.02 -0.04 0.02 -0.04 2.28 2.24 1q3iA1 PRO 522 HB3 0.02 0.06 0.13 -0.04 2.02 2.19 1q3iA1 PRO 522 HG2 0.02 -0.04 0.12 -0.04 2.03 2.09 1q3iA1 PRO 522 HG3 0.02 0.06 0.10 -0.04 2.03 2.17 1q3iA1 PRO 522 HD2 0.02 0.10 0.26 -0.04 3.68 4.02 1q3iA1 PRO 522 HD3 0.02 0.16 0.19 -0.04 3.65 3.97 1q3iA1 LEU 523 H 0.02 0.93 0.41 -0.55 8.37 9.19 1q3iA1 LEU 523 HA 0.03 0.03 0.51 -0.75 4.35 4.18 1q3iA1 LEU 523 HB2 0.02 0.00 -0.45 -0.04 1.64 1.18 1q3iA1 LEU 523 HB3 -0.01 0.05 0.11 -0.04 1.64 1.75 1q3iA1 LEU 523 HG 0.01 -0.06 -0.17 -0.04 1.64 1.38 1q3iA1 LEU 523 HD13 -0.08 0.03 -0.07 -0.04 0.93 0.77 1q3iA1 LEU 523 HD23 -0.09 -0.03 -0.11 -0.04 0.89 0.62 1q3iA1 ASP 524 H 0.02 0.37 -0.39 -0.55 8.40 7.85 1q3iA1 ASP 524 HA 0.01 0.15 0.30 -0.75 4.63 4.33 1q3iA1 ASP 524 HB2 0.02 -0.15 0.18 -0.04 2.71 2.71 1q3iA1 ASP 524 HB3 0.02 0.09 0.06 -0.04 2.70 2.83 1q3iA1 LYS 525 H 0.01 0.16 0.15 -0.55 8.42 8.18 1q3iA1 LYS 525 HA 0.00 0.14 0.41 -0.75 4.32 4.12 1q3iA1 LYS 525 HB2 0.01 0.07 0.15 -0.04 1.87 2.06 1q3iA1 LYS 525 HB3 0.01 -0.07 0.17 -0.04 1.79 1.86 1q3iA1 LYS 525 HG2 0.01 -0.04 -0.11 -0.04 1.46 1.28 1q3iA1 LYS 525 HG3 0.01 0.05 0.01 -0.04 1.46 1.49 1q3iA1 LYS 525 HD2 0.01 0.00 -0.00 -0.04 1.69 1.66 1q3iA1 LYS 525 HD3 0.01 -0.02 -0.12 -0.04 1.68 1.51 1q3iA1 LYS 525 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 1q3iA1 LYS 525 HE3 0.01 0.00 -0.04 -0.04 2.99 2.92 1q3iA1 GLU 526 H 0.03 0.11 -0.05 -0.55 8.60 8.15 1q3iA1 GLU 526 HA 0.03 0.07 0.32 -0.75 4.29 3.96 1q3iA1 GLU 526 HB2 0.03 0.01 0.09 -0.04 2.09 2.19 1q3iA1 GLU 526 HB3 0.05 0.00 -0.00 -0.04 1.99 2.00 1q3iA1 GLU 526 HG2 0.06 0.01 -0.16 -0.04 2.34 2.21 1q3iA1 GLU 526 HG3 0.04 0.01 0.03 -0.04 2.34 2.38 1q3iA1 MET 527 H 0.05 0.11 -0.47 -0.55 8.47 7.62 1q3iA1 MET 527 HA 0.15 0.03 0.42 -0.75 4.52 4.37 1q3iA1 MET 527 HB2 0.06 0.14 -0.08 -0.04 2.15 2.23 1q3iA1 MET 527 HB3 0.14 0.01 -0.10 -0.04 2.03 2.05 1q3iA1 MET 527 HG2 0.07 -0.07 -0.04 -0.04 2.63 2.55 1q3iA1 MET 527 HG3 0.09 0.12 -0.06 -0.04 2.56 2.68 1q3iA1 MET 527 HE3 0.23 0.00 -0.08 -0.04 2.10 2.21 1q3iA1 GLN 528 H 0.02 0.55 -0.12 -0.55 8.47 8.37 1q3iA1 GLN 528 HA -0.08 0.03 0.36 -0.75 4.36 3.91 1q3iA1 GLN 528 HB2 -0.01 0.05 0.17 -0.04 2.15 2.32 1q3iA1 GLN 528 HB3 -0.04 -0.07 0.01 -0.04 2.02 1.88 1q3iA1 GLN 528 HG2 -0.13 -0.03 0.02 -0.04 2.40 2.22 1q3iA1 GLN 528 HG3 -0.05 0.30 -0.00 -0.04 2.39 2.60 1q3iA1 GLN 528 HE21 -0.02 -0.12 -0.06 -0.04 6.97 6.73 1q3iA1 GLN 528 HE22 -0.02 0.42 -0.06 -0.04 7.69 7.99 1q3iA1 ASP 529 H 0.03 0.60 -0.25 -0.55 8.40 8.23 1q3iA1 ASP 529 HA 0.02 0.01 0.47 -0.75 4.63 4.37 1q3iA1 ASP 529 HB2 0.03 0.16 0.11 -0.04 2.71 2.96 1q3iA1 ASP 529 HB3 0.01 -0.04 0.00 -0.04 2.70 2.63 1q3iA1 ALA 530 H 0.06 0.49 -0.07 -0.55 8.40 8.34 1q3iA1 ALA 530 HA 0.00 -0.01 0.34 -0.75 4.34 3.92 1q3iA1 ALA 530 HB3 0.30 0.04 0.09 -0.04 1.41 1.80 1q3iA1 PHE 531 H 0.01 0.50 -0.49 -0.55 8.34 7.80 1q3iA1 PHE 531 HA -1.32 -0.03 0.43 -0.75 4.62 2.95 1q3iA1 PHE 531 HB2 -0.41 -0.03 0.00 -0.04 3.15 2.67 1q3iA1 PHE 531 HB3 -0.26 0.23 0.16 -0.04 3.06 3.15 1q3iA1 PHE 531 HD2 -0.31 0.05 -0.12 -0.04 7.28 6.87 1q3iA1 PHE 531 HE2 0.01 -0.02 -0.11 -0.04 7.38 7.22 1q3iA1 PHE 531 HZ -0.28 -0.18 -0.49 -0.04 7.32 6.33 1q3iA1 GLN 532 H 0.09 0.61 0.06 -0.55 8.47 8.68 1q3iA1 GLN 532 HA -0.05 -0.02 0.37 -0.75 4.36 3.91 1q3iA1 GLN 532 HB2 0.07 0.12 0.22 -0.04 2.15 2.52 1q3iA1 GLN 532 HB3 -0.01 -0.00 0.01 -0.04 2.02 1.97 1q3iA1 GLN 532 HG2 0.19 -0.04 0.03 -0.04 2.40 2.54 1q3iA1 GLN 532 HG3 0.09 0.00 0.00 -0.04 2.39 2.45 1q3iA1 GLN 532 HE21 -0.02 0.01 -0.04 -0.04 6.97 6.88 1q3iA1 GLN 532 HE22 0.07 -0.03 -0.01 -0.04 7.69 7.68 1q3iA1 ASN 533 H -0.14 0.79 -0.13 -0.55 8.53 8.50 1q3iA1 ASN 533 HA -0.13 0.02 0.36 -0.75 4.76 4.26 1q3iA1 ASN 533 HB2 -0.08 0.01 0.05 -0.04 2.88 2.82 1q3iA1 ASN 533 HB3 -0.14 0.09 0.08 -0.04 2.79 2.78 1q3iA1 ASN 533 HD21 -0.04 -0.02 -0.06 -0.04 7.03 6.87 1q3iA1 ASN 533 HD22 -0.06 0.03 -0.06 -0.04 7.74 7.61 1q3iA1 ALA 534 H -0.50 0.56 -0.17 -0.55 8.40 7.74 1q3iA1 ALA 534 HA -0.28 -0.02 0.41 -0.75 4.34 3.70 1q3iA1 ALA 534 HB3 -1.07 0.02 0.09 -0.04 1.41 0.40 1q3iA1 TYR 535 H -0.52 0.91 -0.04 -0.55 8.29 8.09 1q3iA1 TYR 535 HA -0.30 -0.08 0.32 -0.75 4.56 3.75 1q3iA1 TYR 535 HB2 -1.08 0.01 0.05 -0.04 3.06 2.00 1q3iA1 TYR 535 HB3 -0.48 0.15 0.09 -0.04 2.98 2.69 1q3iA1 TYR 535 HD2 -0.13 -0.00 0.03 -0.04 7.15 7.01 1q3iA1 TYR 535 HE2 0.01 -0.00 0.03 -0.04 6.85 6.85 1q3iA1 LEU 536 H -0.22 0.40 -0.62 -0.55 8.37 7.39 1q3iA1 LEU 536 HA -0.32 0.02 0.56 -0.75 4.35 3.86 1q3iA1 LEU 536 HB2 -0.15 0.17 0.20 -0.04 1.64 1.82 1q3iA1 LEU 536 HB3 -0.14 -0.07 0.00 -0.04 1.64 1.40 1q3iA1 LEU 536 HG -0.17 0.17 -0.00 -0.04 1.64 1.59 1q3iA1 LEU 536 HD13 -0.08 -0.04 -0.11 -0.04 0.93 0.66 1q3iA1 LEU 536 HD23 -0.18 -0.02 -0.01 -0.04 0.89 0.64 1q3iA1 GLU 537 H -0.15 0.49 0.06 -0.55 8.60 8.45 1q3iA1 GLU 537 HA -0.10 0.06 0.46 -0.75 4.29 3.95 1q3iA1 GLU 537 HB2 -0.09 0.01 0.12 -0.04 2.09 2.09 1q3iA1 GLU 537 HB3 -0.11 0.04 0.23 -0.04 1.99 2.11 1q3iA1 GLU 537 HG2 -0.12 -0.00 -0.26 -0.04 2.34 1.92 1q3iA1 GLU 537 HG3 -0.08 -0.00 -0.02 -0.04 2.34 2.20 1q3iA1 LEU 538 H -0.10 0.50 0.01 -0.55 8.37 8.24 1q3iA1 LEU 538 HA -0.10 0.04 0.30 -0.75 4.35 3.84 1q3iA1 LEU 538 HB2 0.03 0.04 -0.02 -0.04 1.64 1.66 1q3iA1 LEU 538 HB3 0.05 -0.04 -0.09 -0.04 1.64 1.52 1q3iA1 LEU 538 HG -0.03 0.13 0.03 -0.04 1.64 1.73 1q3iA1 LEU 538 HD13 0.16 -0.03 -0.21 -0.04 0.93 0.81 1q3iA1 LEU 538 HD23 -0.06 -0.01 -0.08 -0.04 0.89 0.70 1q3iA1 GLY 539 H -0.14 0.40 -0.29 -0.55 8.43 7.86 1q3iA1 GLY 539 HA2 -0.04 0.16 0.49 -0.51 4.01 4.11 1q3iA1 GLY 539 HA3 -0.19 0.08 0.35 -0.51 4.01 3.73 1q3iA1 GLY 540 H -0.12 0.39 -0.46 -0.55 8.43 7.69 1q3iA1 GLY 540 HA2 -0.07 -0.02 0.43 -0.51 4.01 3.84 1q3iA1 GLY 540 HA3 -0.08 0.08 0.37 -0.51 4.01 3.88 1q3iA1 LEU 541 H -0.05 0.38 -0.49 -0.55 8.37 7.66 1q3iA1 LEU 541 HA -0.02 0.09 0.62 -0.75 4.35 4.28 1q3iA1 LEU 541 HB2 -0.05 0.12 0.09 -0.04 1.64 1.76 1q3iA1 LEU 541 HB3 -0.01 -0.05 0.11 -0.04 1.64 1.65 1q3iA1 LEU 541 HG -0.08 0.06 -0.09 -0.04 1.64 1.49 1q3iA1 LEU 541 HD13 -0.24 -0.03 -0.10 -0.04 0.93 0.52 1q3iA1 LEU 541 HD23 -0.04 -0.01 0.00 -0.04 0.89 0.81 1q3iA1 GLY 542 H -0.02 0.43 -0.47 -0.55 8.43 7.83 1q3iA1 GLY 542 HA2 0.01 0.04 0.31 -0.51 4.01 3.86 1q3iA1 GLY 542 HA3 0.03 0.02 0.47 -0.51 4.01 4.02 1q3iA1 GLU 543 H 0.02 0.18 -0.19 -0.55 8.60 8.07 1q3iA1 GLU 543 HA 0.06 0.17 0.76 -0.75 4.29 4.53 1q3iA1 GLU 543 HB2 0.07 -0.02 -0.12 -0.04 2.09 1.98 1q3iA1 GLU 543 HB3 0.10 -0.02 -0.16 -0.04 1.99 1.86 1q3iA1 GLU 543 HG2 0.07 0.03 -0.21 -0.04 2.34 2.19 1q3iA1 GLU 543 HG3 0.04 0.01 -0.21 -0.04 2.34 2.15 1q3iA1 ARG 544 H 0.08 0.49 0.32 -0.55 8.46 8.79 1q3iA1 ARG 544 HA 0.08 0.07 0.59 -0.75 4.34 4.33 1q3iA1 ARG 544 HB2 0.07 0.04 0.14 -0.04 1.90 2.10 1q3iA1 ARG 544 HB3 0.08 -0.07 0.20 -0.04 1.80 1.96 1q3iA1 ARG 544 HG2 0.08 0.07 -0.19 -0.04 1.67 1.59 1q3iA1 ARG 544 HG3 0.07 0.01 0.06 -0.04 1.67 1.76 1q3iA1 ARG 544 HD2 0.06 -0.06 -0.03 -0.04 3.22 3.15 1q3iA1 ARG 544 HD3 0.05 -0.01 -0.02 -0.04 3.22 3.20 1q3iA1 VAL 545 H 0.14 0.17 0.24 -0.55 8.24 8.25 1q3iA1 VAL 545 HA 0.17 0.15 0.78 -0.75 4.13 4.48 1q3iA1 VAL 545 HB 0.38 -0.04 0.10 -0.04 2.12 2.51 1q3iA1 VAL 545 HG13 0.23 -0.01 -0.11 -0.04 0.97 1.04 1q3iA1 VAL 545 HG23 0.16 0.05 -0.11 -0.04 0.95 1.01 1q3iA1 LEU 546 H 0.22 0.28 0.23 -0.55 8.37 8.56 1q3iA1 LEU 546 HA 0.00 0.19 0.94 -0.75 4.35 4.73 1q3iA1 LEU 546 HB2 0.26 0.07 0.12 -0.04 1.64 2.05 1q3iA1 LEU 546 HB3 -0.36 0.04 0.09 -0.04 1.64 1.37 1q3iA1 LEU 546 HG 0.09 -0.01 -0.29 -0.04 1.64 1.39 1q3iA1 LEU 546 HD13 0.05 -0.01 -0.07 -0.04 0.93 0.87 1q3iA1 LEU 546 HD23 -0.02 0.02 -0.01 -0.04 0.89 0.83 1q3iA1 GLY 547 H -0.15 0.62 0.31 -0.55 8.43 8.66 1q3iA1 GLY 547 HA2 0.26 0.16 1.02 -0.51 4.01 4.93 1q3iA1 GLY 547 HA3 0.13 -0.02 0.32 -0.51 4.01 3.93 1q3iA1 PHE 548 H -0.10 0.45 0.39 -0.55 8.34 8.52 1q3iA1 PHE 548 HA -0.14 0.36 1.19 -0.75 4.62 5.27 1q3iA1 PHE 548 HB2 -0.18 -0.09 0.13 -0.04 3.15 2.98 1q3iA1 PHE 548 HB3 -0.17 0.04 -0.00 -0.04 3.06 2.89 1q3iA1 PHE 548 HD2 -0.04 0.11 -0.23 -0.04 7.28 7.09 1q3iA1 PHE 548 HE2 0.02 0.01 -0.15 -0.04 7.38 7.22 1q3iA1 PHE 548 HZ 0.02 -0.02 -0.12 -0.04 7.32 7.17 1q3iA1 CYS 549 H -0.12 0.81 0.38 -0.55 8.50 9.02 1q3iA1 CYS 549 HA -0.18 0.08 0.93 -0.75 4.58 4.66 1q3iA1 CYS 549 HB2 -0.07 -0.01 -0.22 -0.04 2.97 2.64 1q3iA1 CYS 549 HB3 -0.13 -0.08 -0.27 -0.04 2.97 2.44 1q3iA1 GLN 550 H -0.08 0.51 0.32 -0.55 8.47 8.66 1q3iA1 GLN 550 HA -0.12 0.43 0.91 -0.75 4.36 4.83 1q3iA1 GLN 550 HB2 -0.11 -0.00 0.05 -0.04 2.15 2.04 1q3iA1 GLN 550 HB3 -0.11 0.03 -0.22 -0.04 2.02 1.68 1q3iA1 GLN 550 HG2 -0.09 0.01 -0.07 -0.04 2.40 2.21 1q3iA1 GLN 550 HG3 -0.08 -0.06 -0.33 -0.04 2.39 1.88 1q3iA1 GLN 550 HE21 -0.11 -0.00 -0.08 -0.04 6.97 6.74 1q3iA1 GLN 550 HE22 -0.08 -0.03 -0.11 -0.04 7.69 7.43 1q3iA1 LEU 551 H -0.12 0.43 0.27 -0.55 8.37 8.40 1q3iA1 LEU 551 HA -0.07 0.05 0.65 -0.75 4.35 4.23 1q3iA1 LEU 551 HB2 -0.08 0.02 -0.11 -0.04 1.64 1.43 1q3iA1 LEU 551 HB3 -0.14 0.00 0.03 -0.04 1.64 1.49 1q3iA1 LEU 551 HG -0.10 -0.02 -0.50 -0.04 1.64 0.98 1q3iA1 LEU 551 HD13 -0.04 -0.03 0.05 -0.04 0.93 0.87 1q3iA1 LEU 551 HD23 -0.07 0.03 -0.14 -0.04 0.89 0.67 1q3iA1 ASN 552 H -0.06 0.16 0.09 -0.55 8.53 8.17 1q3iA1 ASN 552 HA -0.06 0.14 0.83 -0.75 4.76 4.91 1q3iA1 ASN 552 HB2 -0.03 -0.05 0.19 -0.04 2.88 2.95 1q3iA1 ASN 552 HB3 -0.03 0.07 0.05 -0.04 2.79 2.84 1q3iA1 ASN 552 HD21 -0.05 0.01 -0.04 -0.04 7.03 6.90 1q3iA1 ASN 552 HD22 -0.04 -0.01 0.01 -0.04 7.74 7.66 1q3iA1 LEU 553 H -0.08 0.33 0.25 -0.55 8.37 8.32 1q3iA1 LEU 553 HA -0.07 0.04 0.39 -0.75 4.35 3.96 1q3iA1 LEU 553 HB2 -0.00 -0.03 0.05 -0.04 1.64 1.62 1q3iA1 LEU 553 HB3 -0.27 0.06 -0.02 -0.04 1.64 1.37 1q3iA1 LEU 553 HG -0.25 0.00 -0.06 -0.04 1.64 1.29 1q3iA1 LEU 553 HD13 -0.55 -0.01 -0.12 -0.04 0.93 0.21 1q3iA1 LEU 553 HD23 -0.50 -0.00 -0.07 -0.04 0.89 0.28 1q3iA1 PRO 554 HA 0.06 0.02 0.47 -0.51 4.44 4.49 1q3iA1 PRO 554 HB2 0.14 -0.12 0.14 -0.04 2.28 2.41 1q3iA1 PRO 554 HB3 0.06 -0.00 0.14 -0.04 2.02 2.18 1q3iA1 PRO 554 HG2 0.13 0.03 0.11 -0.04 2.03 2.26 1q3iA1 PRO 554 HG3 0.07 0.08 0.13 -0.04 2.03 2.27 1q3iA1 PRO 554 HD2 0.29 0.08 0.19 -0.04 3.68 4.21 1q3iA1 PRO 554 HD3 0.06 0.20 0.23 -0.04 3.65 4.10 1q3iA1 SER 555 H 0.04 0.12 0.19 -0.55 8.46 8.26 1q3iA1 SER 555 HA 0.07 0.26 0.29 -0.75 4.49 4.36 1q3iA1 SER 555 HB2 0.01 0.05 0.01 -0.04 3.95 3.97 1q3iA1 SER 555 HB3 0.00 0.03 0.03 -0.04 3.93 3.95 1q3iA1 GLY 556 H 0.02 -0.05 -0.37 -0.55 8.43 7.49 1q3iA1 GLY 556 HA2 -0.01 0.12 0.44 -0.51 4.01 4.05 1q3iA1 GLY 556 HA3 -0.02 -0.03 0.26 -0.51 4.01 3.72 1q3iA1 LYS 557 H -0.08 0.02 -0.07 -0.55 8.42 7.73 1q3iA1 LYS 557 HA -0.25 0.10 0.49 -0.75 4.32 3.90 1q3iA1 LYS 557 HB2 -0.56 0.03 0.03 -0.04 1.87 1.32 1q3iA1 LYS 557 HB3 -0.72 0.04 0.08 -0.04 1.79 1.14 1q3iA1 LYS 557 HG2 -0.15 0.02 -0.01 -0.04 1.46 1.29 1q3iA1 LYS 557 HG3 -0.10 -0.11 0.04 -0.04 1.46 1.24 1q3iA1 LYS 557 HD2 -0.03 0.01 0.02 -0.04 1.69 1.65 1q3iA1 LYS 557 HD3 -0.12 0.03 0.01 -0.04 1.68 1.56 1q3iA1 LYS 557 HE2 -0.04 -0.00 -0.01 -0.04 2.99 2.90 1q3iA1 LYS 557 HE3 -0.01 -0.04 0.01 -0.04 2.99 2.92 1q3iA1 PHE 558 H -0.02 0.19 -0.51 -0.55 8.34 7.44 1q3iA1 PHE 558 HA -0.56 0.19 0.82 -0.75 4.62 4.32 1q3iA1 PHE 558 HB2 0.01 0.04 -0.00 -0.04 3.15 3.16 1q3iA1 PHE 558 HB3 -0.00 -0.03 0.05 -0.04 3.06 3.03 1q3iA1 PHE 558 HD2 -0.72 0.05 -0.07 -0.04 7.28 6.50 1q3iA1 PHE 558 HE2 -0.02 0.12 0.05 -0.04 7.38 7.48 1q3iA1 PHE 558 HZ 0.05 -0.05 0.03 -0.04 7.32 7.30 1q3iA1 PRO 559 HA 0.06 0.12 0.50 -0.51 4.44 4.60 1q3iA1 PRO 559 HB2 0.06 -0.01 0.08 -0.04 2.28 2.36 1q3iA1 PRO 559 HB3 0.04 0.07 0.17 -0.04 2.02 2.25 1q3iA1 PRO 559 HG2 0.15 0.03 -0.20 -0.04 2.03 1.98 1q3iA1 PRO 559 HG3 0.07 -0.03 -0.02 -0.04 2.03 2.00 1q3iA1 PRO 559 HD2 0.08 0.11 -0.21 -0.04 3.68 3.62 1q3iA1 PRO 559 HD3 -0.01 0.33 -0.32 -0.04 3.65 3.60 1q3iA1 ARG 560 H 0.02 0.11 0.23 -0.55 8.46 8.27 1q3iA1 ARG 560 HA 0.04 0.06 0.36 -0.75 4.34 4.05 1q3iA1 ARG 560 HB2 0.02 -0.08 0.16 -0.04 1.90 1.96 1q3iA1 ARG 560 HB3 0.05 -0.03 -0.07 -0.04 1.80 1.71 1q3iA1 ARG 560 HG2 -0.07 0.17 0.14 -0.04 1.67 1.87 1q3iA1 ARG 560 HG3 -0.05 -0.19 0.18 -0.04 1.67 1.57 1q3iA1 ARG 560 HD2 -0.01 0.02 -0.21 -0.04 3.22 2.99 1q3iA1 ARG 560 HD3 0.00 -0.11 -0.08 -0.04 3.22 3.00 1q3iA1 GLY 561 H 0.28 0.12 0.12 -0.55 8.43 8.40 1q3iA1 GLY 561 HA2 0.12 -0.01 0.26 -0.51 4.01 3.88 1q3iA1 GLY 561 HA3 0.08 0.01 0.35 -0.51 4.01 3.94 1q3iA1 PHE 562 H 0.26 0.24 -0.22 -0.55 8.34 8.08 1q3iA1 PHE 562 HA -0.13 0.03 0.52 -0.75 4.62 4.28 1q3iA1 PHE 562 HB2 -0.06 0.11 -0.12 -0.04 3.15 3.04 1q3iA1 PHE 562 HB3 -0.39 -0.02 -0.04 -0.04 3.06 2.56 1q3iA1 PHE 562 HD2 -1.01 -0.07 -0.25 -0.04 7.28 5.90 1q3iA1 PHE 562 HE2 0.03 -0.10 -0.06 -0.04 7.38 7.20 1q3iA1 PHE 562 HZ 0.10 0.06 0.06 -0.04 7.32 7.50 1q3iA1 LYS 563 H -0.58 0.14 0.10 -0.55 8.42 7.52 1q3iA1 LYS 563 HA -0.17 0.07 0.43 -0.75 4.32 3.90 1q3iA1 LYS 563 HB2 -0.36 -0.04 0.17 -0.04 1.87 1.60 1q3iA1 LYS 563 HB3 -0.16 0.00 0.00 -0.04 1.79 1.59 1q3iA1 LYS 563 HG2 -0.20 0.06 0.10 -0.04 1.46 1.37 1q3iA1 LYS 563 HG3 -0.14 -0.05 0.04 -0.04 1.46 1.27 1q3iA1 LYS 563 HD2 -0.06 -0.02 -0.01 -0.04 1.69 1.56 1q3iA1 LYS 563 HD3 -0.08 0.06 -0.13 -0.04 1.68 1.49 1q3iA1 LYS 563 HE2 -0.03 -0.02 -0.01 -0.04 2.99 2.89 1q3iA1 LYS 563 HE3 -0.05 0.08 0.01 -0.04 2.99 2.98 1q3iA1 PHE 564 H 0.06 0.25 0.18 -0.55 8.34 8.27 1q3iA1 PHE 564 HA 0.45 0.09 0.43 -0.75 4.62 4.85 1q3iA1 PHE 564 HB2 0.16 -0.02 -0.02 -0.04 3.15 3.22 1q3iA1 PHE 564 HB3 0.49 -0.04 -0.16 -0.04 3.06 3.31 1q3iA1 PHE 564 HD2 0.25 -0.00 -0.13 -0.04 7.28 7.36 1q3iA1 PHE 564 HE2 -0.43 -0.02 -0.10 -0.04 7.38 6.78 1q3iA1 PHE 564 HZ -0.84 0.06 -0.11 -0.04 7.32 6.39 1q3iA1 ASP 565 H 0.25 0.15 0.10 -0.55 8.40 8.36 1q3iA1 ASP 565 HA 0.07 0.08 0.73 -0.75 4.63 4.75 1q3iA1 ASP 565 HB2 0.01 0.05 0.06 -0.04 2.71 2.78 1q3iA1 ASP 565 HB3 0.01 0.26 0.19 -0.04 2.70 3.12 1q3iA1 THR 566 H 0.11 0.22 0.02 -0.55 8.28 8.08 1q3iA1 THR 566 HA 0.17 0.05 0.26 -0.75 4.39 4.12 1q3iA1 THR 566 HB 0.07 -0.07 0.15 -0.04 4.32 4.42 1q3iA1 THR 566 HG23 0.06 0.01 -0.10 -0.04 1.22 1.14 1q3iA1 ASP 567 H 0.02 0.01 -0.15 -0.55 8.40 7.74 1q3iA1 ASP 567 HA 0.01 0.09 0.39 -0.75 4.63 4.36 1q3iA1 ASP 567 HB2 0.01 0.01 0.09 -0.04 2.71 2.78 1q3iA1 ASP 567 HB3 -0.00 -0.10 0.14 -0.04 2.70 2.70 1q3iA1 GLU 568 H -0.01 0.03 -0.05 -0.55 8.60 8.02 1q3iA1 GLU 568 HA -0.03 0.04 0.47 -0.75 4.29 4.01 1q3iA1 GLU 568 HB2 -0.02 -0.01 0.06 -0.04 2.09 2.08 1q3iA1 GLU 568 HB3 -0.02 -0.08 0.12 -0.04 1.99 1.97 1q3iA1 GLU 568 HG2 -0.02 -0.04 -0.03 -0.04 2.34 2.21 1q3iA1 GLU 568 HG3 -0.03 0.08 -0.27 -0.04 2.34 2.07 1q3iA1 LEU 569 H -0.09 0.12 0.16 -0.55 8.37 8.01 1q3iA1 LEU 569 HA -0.47 0.15 0.28 -0.75 4.35 3.56 1q3iA1 LEU 569 HB2 -0.13 -0.08 0.16 -0.04 1.64 1.56 1q3iA1 LEU 569 HB3 -0.35 0.11 0.03 -0.04 1.64 1.38 1q3iA1 LEU 569 HG -0.09 -0.04 -0.02 -0.04 1.64 1.45 1q3iA1 LEU 569 HD13 -0.37 0.03 -0.06 -0.04 0.93 0.50 1q3iA1 LEU 569 HD23 -0.02 0.02 0.11 -0.04 0.89 0.95 1q3iA1 ASN 570 H -0.43 0.23 0.20 -0.55 8.53 7.99 1q3iA1 ASN 570 HA 0.08 0.13 0.65 -0.75 4.76 4.87 1q3iA1 ASN 570 HB2 0.09 0.05 0.25 -0.04 2.88 3.23 1q3iA1 ASN 570 HB3 0.44 -0.12 0.17 -0.04 2.79 3.24 1q3iA1 ASN 570 HD21 -0.45 -0.05 0.08 -0.04 7.03 6.56 1q3iA1 ASN 570 HD22 -0.04 0.13 0.31 -0.04 7.74 8.09 1q3iA1 PHE 571 H -0.46 0.15 -0.41 -0.55 8.34 7.07 1q3iA1 PHE 571 HA 0.33 0.13 0.51 -0.75 4.62 4.84 1q3iA1 PHE 571 HB2 -0.30 0.07 0.05 -0.04 3.15 2.93 1q3iA1 PHE 571 HB3 0.15 0.09 -0.23 -0.04 3.06 3.03 1q3iA1 PHE 571 HD2 0.22 0.12 -0.48 -0.04 7.28 7.09 1q3iA1 PHE 571 HE2 0.02 -0.02 -0.27 -0.04 7.38 7.07 1q3iA1 PHE 571 HZ -0.02 0.02 -0.20 -0.04 7.32 7.07 1q3iA1 PRO 572 HA 0.12 0.09 0.68 -0.51 4.44 4.81 1q3iA1 PRO 572 HB2 0.05 0.11 0.03 -0.04 2.28 2.43 1q3iA1 PRO 572 HB3 0.11 0.02 0.05 -0.04 2.02 2.15 1q3iA1 PRO 572 HG2 -0.06 0.03 0.04 -0.04 2.03 2.00 1q3iA1 PRO 572 HG3 0.04 0.03 0.04 -0.04 2.03 2.10 1q3iA1 PRO 572 HD2 -0.19 0.10 0.15 -0.04 3.68 3.71 1q3iA1 PRO 572 HD3 0.30 0.14 0.10 -0.04 3.65 4.15 1q3iA1 THR 573 H 0.07 0.11 0.14 -0.55 8.28 8.05 1q3iA1 THR 573 HA -0.01 0.18 0.67 -0.75 4.39 4.47 1q3iA1 THR 573 HB -0.07 0.01 0.11 -0.04 4.32 4.33 1q3iA1 THR 573 HG23 0.20 0.02 -0.28 -0.04 1.22 1.12 1q3iA1 GLU 574 H 0.03 0.11 0.07 -0.55 8.60 8.26 1q3iA1 GLU 574 HA 0.00 0.25 0.86 -0.75 4.29 4.64 1q3iA1 GLU 574 HB2 0.03 -0.08 0.04 -0.04 2.09 2.04 1q3iA1 GLU 574 HB3 0.02 0.02 0.01 -0.04 1.99 2.00 1q3iA1 GLU 574 HG2 0.03 -0.01 -0.25 -0.04 2.34 2.08 1q3iA1 GLU 574 HG3 0.03 -0.02 -0.03 -0.04 2.34 2.28 1q3iA1 LYS 575 H 0.01 0.21 0.04 -0.55 8.42 8.12 1q3iA1 LYS 575 HA 0.01 -0.04 0.28 -0.75 4.32 3.81 1q3iA1 LYS 575 HB2 0.01 0.24 -0.02 -0.04 1.87 2.06 1q3iA1 LYS 575 HB3 0.01 -0.05 0.24 -0.04 1.79 1.95 1q3iA1 LYS 575 HG2 0.01 0.00 0.01 -0.04 1.46 1.44 1q3iA1 LYS 575 HG3 0.02 -0.04 -0.17 -0.04 1.46 1.22 1q3iA1 LYS 575 HD2 0.02 0.01 -0.07 -0.04 1.69 1.62 1q3iA1 LYS 575 HD3 0.02 -0.01 0.00 -0.04 1.68 1.65 1q3iA1 LYS 575 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 1q3iA1 LYS 575 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.95 1q3iA1 LEU 576 H -0.01 0.82 0.16 -0.55 8.37 8.80 1q3iA1 LEU 576 HA -0.03 0.12 0.47 -0.75 4.35 4.16 1q3iA1 LEU 576 HB2 -0.02 -0.03 -0.25 -0.04 1.64 1.29 1q3iA1 LEU 576 HB3 -0.06 0.00 -0.13 -0.04 1.64 1.40 1q3iA1 LEU 576 HG -0.04 0.18 -0.27 -0.04 1.64 1.48 1q3iA1 LEU 576 HD13 -0.11 0.01 -0.25 -0.04 0.93 0.53 1q3iA1 LEU 576 HD23 -0.06 -0.02 -0.47 -0.04 0.89 0.29 1q3iA1 CYS 577 H -0.03 0.74 0.28 -0.55 8.50 8.95 1q3iA1 CYS 577 HA 0.05 0.07 0.73 -0.75 4.58 4.67 1q3iA1 CYS 577 HB2 -0.00 -0.01 -0.03 -0.04 2.97 2.89 1q3iA1 CYS 577 HB3 -0.02 0.11 0.16 -0.04 2.97 3.17 1q3iA1 PHE 578 H 0.20 0.57 0.12 -0.55 8.34 8.67 1q3iA1 PHE 578 HA 0.04 0.04 0.49 -0.75 4.62 4.43 1q3iA1 PHE 578 HB2 0.01 0.10 0.09 -0.04 3.15 3.31 1q3iA1 PHE 578 HB3 0.08 -0.03 0.16 -0.04 3.06 3.23 1q3iA1 PHE 578 HD2 0.11 0.02 -0.31 -0.04 7.28 7.07 1q3iA1 PHE 578 HE2 0.45 -0.02 -0.13 -0.04 7.38 7.64 1q3iA1 PHE 578 HZ 0.60 -0.03 -0.14 -0.04 7.32 7.71 1q3iA1 VAL 579 H -0.60 0.70 0.57 -0.55 8.24 8.36 1q3iA1 VAL 579 HA -0.02 0.05 1.15 -0.75 4.13 4.56 1q3iA1 VAL 579 HB -0.17 0.15 0.03 -0.04 2.12 2.09 1q3iA1 VAL 579 HG13 -0.19 -0.04 -0.14 -0.04 0.97 0.56 1q3iA1 VAL 579 HG23 -0.11 0.02 -0.14 -0.04 0.95 0.68 1q3iA1 GLY 580 H -0.43 0.45 0.45 -0.55 8.43 8.35 1q3iA1 GLY 580 HA2 0.53 0.05 0.55 -0.51 4.01 4.63 1q3iA1 GLY 580 HA3 0.19 0.09 0.56 -0.51 4.01 4.35 1q3iA1 LEU 581 H 0.59 0.42 0.46 -0.55 8.37 9.29 1q3iA1 LEU 581 HA 0.53 0.38 1.17 -0.75 4.35 5.67 1q3iA1 LEU 581 HB2 0.47 -0.17 0.10 -0.04 1.64 2.00 1q3iA1 LEU 581 HB3 0.32 0.03 0.12 -0.04 1.64 2.07 1q3iA1 LEU 581 HG 0.82 -0.03 -0.04 -0.04 1.64 2.34 1q3iA1 LEU 581 HD13 -0.09 -0.00 -0.08 -0.04 0.93 0.72 1q3iA1 LEU 581 HD23 0.38 0.00 -0.06 -0.04 0.89 1.17 1q3iA1 MET 582 H 0.42 0.39 0.28 -0.55 8.47 9.01 1q3iA1 MET 582 HA 0.21 0.23 0.94 -0.75 4.52 5.15 1q3iA1 MET 582 HB2 0.31 -0.05 0.01 -0.04 2.15 2.38 1q3iA1 MET 582 HB3 0.12 0.03 -0.03 -0.04 2.03 2.12 1q3iA1 MET 582 HG2 0.05 0.06 0.01 -0.04 2.63 2.70 1q3iA1 MET 582 HG3 -0.16 -0.01 -0.56 -0.04 2.56 1.79 1q3iA1 MET 582 HE3 0.04 0.01 -0.15 -0.04 2.10 1.96 1q3iA1 SER 583 H 0.20 0.49 0.18 -0.55 8.46 8.79 1q3iA1 SER 583 HA 0.16 0.52 1.05 -0.75 4.49 5.47 1q3iA1 SER 583 HB2 0.13 0.06 -0.17 -0.04 3.95 3.93 1q3iA1 SER 583 HB3 0.14 -0.05 -0.16 -0.04 3.93 3.81 1q3iA1 MET 584 H 0.11 0.55 0.34 -0.55 8.47 8.92 1q3iA1 MET 584 HA 0.07 0.15 1.18 -0.75 4.52 5.17 1q3iA1 MET 584 HB2 0.08 -0.06 0.05 -0.04 2.15 2.18 1q3iA1 MET 584 HB3 0.06 -0.01 -0.09 -0.04 2.03 1.95 1q3iA1 MET 584 HG2 0.08 -0.03 -0.35 -0.04 2.63 2.29 1q3iA1 MET 584 HG3 0.11 -0.03 -0.57 -0.04 2.56 2.02 1q3iA1 MET 584 HE3 0.13 0.06 -0.03 -0.04 2.10 2.22 1q3iA1 ILE 585 H 0.04 0.60 0.36 -0.55 8.25 8.70 1q3iA1 ILE 585 HA 0.05 0.15 1.00 -0.75 4.18 4.62 1q3iA1 ILE 585 HB 0.02 -0.04 0.04 -0.04 1.89 1.87 1q3iA1 ILE 585 HG12 -0.19 -0.09 0.08 -0.04 1.49 1.25 1q3iA1 ILE 585 HG13 0.01 0.02 0.12 -0.04 1.21 1.33 1q3iA1 ILE 585 HG23 -0.04 0.04 0.04 -0.04 0.93 0.93 1q3iA1 ILE 585 HD13 -0.05 0.01 0.01 -0.04 0.88 0.81 1q3iA1 ASP 586 H 0.08 0.15 0.18 -0.55 8.40 8.27 1q3iA1 ASP 586 HA 0.08 0.17 0.57 -0.75 4.63 4.69 1q3iA1 ASP 586 HB2 0.09 0.02 0.14 -0.04 2.71 2.92 1q3iA1 ASP 586 HB3 0.08 -0.06 0.08 -0.04 2.70 2.76 1q3iA1 HIS 587 H -0.11 0.11 -0.12 -0.55 8.41 7.74 1q3iA1 HIS 587 HA 0.05 0.24 0.53 -0.75 4.63 4.69 1q3iA1 HIS 587 HB2 -0.17 -0.01 0.18 -0.04 3.26 3.23 1q3iA1 HIS 587 HB3 -0.04 0.09 -0.17 -0.04 3.20 3.04 1q3iA1 HIS 587 HD2 -0.54 0.08 -0.20 -0.04 6.97 6.26 1q3iA1 HIS 587 HE1 0.07 0.02 -0.03 -0.04 7.75 7.76 1q3iA1 HIS 588 H -0.20 0.28 0.20 -0.55 8.41 8.15 1q3iA1 HIS 588 HA -0.13 0.12 0.64 -0.75 4.63 4.51 1q3iA1 HIS 588 HB2 -0.17 -0.05 0.15 -0.04 3.26 3.15 1q3iA1 HIS 588 HB3 -0.07 0.12 -0.13 -0.04 3.20 3.08 1q3iA1 HIS 588 HD2 -0.55 -0.06 -0.38 -0.04 6.97 5.94 1q3iA1 HIS 588 HE1 0.08 0.01 -0.07 -0.04 7.75 7.74 1q3iA1 HIS 589 H 0.02 0.07 0.21 -0.55 8.41 8.17 1q3iA1 HIS 589 HA -0.07 0.21 0.97 -0.75 4.63 4.98 1q3iA1 HIS 589 HB2 0.02 -0.03 0.09 -0.04 3.26 3.30 1q3iA1 HIS 589 HB3 0.12 -0.00 0.02 -0.04 3.20 3.29 1q3iA1 HIS 589 HD2 -0.02 0.01 -0.15 -0.04 6.97 6.76 1q3iA1 HIS 589 HE1 0.08 -0.01 -0.05 -0.04 7.75 7.72 1q3iA1 HIS 590 H -0.25 0.13 0.25 -0.55 8.41 7.99 1q3iA1 HIS 590 HA -0.18 0.17 0.57 -0.75 4.63 4.44 1q3iA1 HIS 590 HB2 -0.13 -0.02 0.16 -0.04 3.26 3.22 1q3iA1 HIS 590 HB3 -0.04 0.10 -0.04 -0.04 3.20 3.19 1q3iA1 HIS 590 HD2 -0.71 0.06 -0.24 -0.04 6.97 6.04 1q3iA1 HIS 590 HE1 0.05 0.01 -0.05 -0.04 7.75 7.71 1q3iA1 HIS 591 H 0.03 0.20 0.17 -0.55 8.41 8.26 1q3iA1 HIS 591 HA -0.09 0.20 0.98 -0.75 4.63 4.97 1q3iA1 HIS 591 HB2 -0.02 -0.04 0.03 -0.04 3.26 3.19 1q3iA1 HIS 591 HB3 -0.03 0.13 0.03 -0.04 3.20 3.29 1q3iA1 HIS 591 HD2 -0.15 0.09 -0.04 -0.04 6.97 6.83 1q3iA1 HIS 591 HE1 0.28 0.01 -0.14 -0.04 7.75 7.85 1q3iA1 HIS 592 H 0.12 0.28 0.05 -0.55 8.41 8.32 1q3iA1 HIS 592 HA 0.09 0.23 0.70 -0.75 4.63 4.90 1q3iA1 HIS 592 HB2 0.05 0.04 -0.00 -0.04 3.26 3.30 1q3iA1 HIS 592 HB3 0.06 0.01 0.03 -0.04 3.20 3.26 1q3iA1 HIS 592 HD2 0.00 0.04 -0.14 -0.04 6.97 6.83 1q3iA1 HIS 592 HE1 0.11 -0.01 -0.07 -0.04 7.75 7.74