============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 29 1.000 3.419 -0.695 5.952 -99.200 -91.000 TYR 31 0.840 8.591 -3.943 5.168 -99.200 -91.000 HIS 32 0.900 9.129 -8.621 4.025 -99.200 -91.000 PHE 37 1.000 5.185 -4.688 -7.654 -99.200 -91.000 PHE 46 1.000 -2.593 -5.195 -2.752 -99.200 -91.000 PHE 49 1.000 -7.040 -9.427 -4.507 -99.200 -91.000 PHE 58 1.000 7.613 6.302 2.328 -99.200 -91.000 PHE 69 1.000 8.018 1.656 3.705 -99.200 -91.000 PHE 71 1.000 1.504 4.109 3.039 -99.200 -91.000 TYR 74 0.840 -8.859 -2.363 -2.073 -99.200 -91.000 PHE 90 1.000 1.107 -12.855 -5.273 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rqcA19 GLY 376 HA2 0.00 -0.08 0.21 -0.51 4.01 3.64 2rqcA19 GLY 376 HA3 0.00 -0.01 0.14 -0.51 4.01 3.62 2rqcA19 SER 377 H 0.00 0.23 0.16 -0.55 8.46 8.31 2rqcA19 SER 377 HA 0.00 0.13 0.51 -0.75 4.49 4.38 2rqcA19 SER 377 HB2 0.00 -0.05 0.16 -0.04 3.95 4.01 2rqcA19 SER 377 HB3 0.00 0.23 -0.16 -0.04 3.93 3.96 2rqcA19 SER 378 H 0.00 0.19 0.14 -0.55 8.46 8.25 2rqcA19 SER 378 HA 0.00 0.11 0.55 -0.75 4.49 4.39 2rqcA19 SER 378 HB2 0.00 0.06 0.08 -0.04 3.95 4.05 2rqcA19 SER 378 HB3 0.00 0.02 0.15 -0.04 3.93 4.06 2rqcA19 GLY 379 H 0.00 -0.05 -0.48 -0.55 8.43 7.36 2rqcA19 GLY 379 HA2 0.00 0.02 0.26 -0.51 4.01 3.78 2rqcA19 GLY 379 HA3 0.00 0.11 0.54 -0.51 4.01 4.15 2rqcA19 SER 380 H 0.00 0.13 0.11 -0.55 8.46 8.16 2rqcA19 SER 380 HA 0.00 0.15 0.46 -0.75 4.49 4.35 2rqcA19 SER 380 HB2 0.00 -0.00 0.04 -0.04 3.95 3.95 2rqcA19 SER 380 HB3 0.00 0.03 0.12 -0.04 3.93 4.03 2rqcA19 SER 381 H 0.00 0.05 -0.28 -0.55 8.46 7.69 2rqcA19 SER 381 HA 0.00 0.03 0.39 -0.75 4.49 4.15 2rqcA19 SER 381 HB2 0.00 0.07 0.01 -0.04 3.95 4.00 2rqcA19 SER 381 HB3 0.01 0.02 -0.05 -0.04 3.93 3.87 2rqcA19 GLY 382 H 0.00 0.14 0.12 -0.55 8.43 8.15 2rqcA19 GLY 382 HA2 0.00 0.09 0.41 -0.51 4.01 4.00 2rqcA19 GLY 382 HA3 0.00 0.03 0.41 -0.51 4.01 3.94 2rqcA19 LEU 383 H 0.00 0.55 0.13 -0.55 8.37 8.51 2rqcA19 LEU 383 HA 0.01 0.17 0.64 -0.75 4.35 4.41 2rqcA19 LEU 383 HB2 0.01 0.01 0.06 -0.04 1.64 1.68 2rqcA19 LEU 383 HB3 0.01 0.03 -0.21 -0.04 1.64 1.42 2rqcA19 LEU 383 HG 0.01 -0.11 -0.38 -0.04 1.64 1.11 2rqcA19 LEU 383 HD13 0.01 0.03 -0.16 -0.04 0.93 0.76 2rqcA19 LEU 383 HD23 0.01 -0.00 -0.08 -0.04 0.89 0.77 2rqcA19 THR 384 H 0.00 0.09 0.15 -0.55 8.28 7.98 2rqcA19 THR 384 HA 0.00 0.12 0.50 -0.75 4.39 4.25 2rqcA19 THR 384 HB -0.00 0.00 0.10 -0.04 4.32 4.38 2rqcA19 THR 384 HG23 0.00 0.02 0.03 -0.04 1.22 1.23 2rqcA19 GLN 385 H 0.00 0.15 -0.28 -0.55 8.47 7.80 2rqcA19 GLN 385 HA -0.00 0.11 0.42 -0.75 4.36 4.13 2rqcA19 GLN 385 HB2 -0.00 0.06 -0.26 -0.04 2.15 1.90 2rqcA19 GLN 385 HB3 -0.00 -0.05 -0.16 -0.04 2.02 1.76 2rqcA19 GLN 385 HG2 -0.01 0.03 0.04 -0.04 2.40 2.42 2rqcA19 GLN 385 HG3 -0.01 0.02 0.05 -0.04 2.39 2.40 2rqcA19 GLN 385 HE21 -0.01 0.55 -0.02 -0.04 6.97 7.45 2rqcA19 GLN 385 HE22 -0.01 -0.11 -0.03 -0.04 7.69 7.50 2rqcA19 GLN 386 H -0.00 0.15 0.05 -0.55 8.47 8.12 2rqcA19 GLN 386 HA 0.01 0.09 0.68 -0.75 4.36 4.38 2rqcA19 GLN 386 HB2 0.01 0.03 0.06 -0.04 2.15 2.21 2rqcA19 GLN 386 HB3 0.00 -0.01 0.01 -0.04 2.02 1.97 2rqcA19 GLN 386 HG2 0.01 0.07 0.07 -0.04 2.40 2.50 2rqcA19 GLN 386 HG3 0.02 -0.06 0.06 -0.04 2.39 2.37 2rqcA19 GLN 386 HE21 -0.01 0.48 0.05 -0.04 6.97 7.45 2rqcA19 GLN 386 HE22 -0.02 -0.06 0.06 -0.04 7.69 7.64 2rqcA19 SER 387 H 0.00 0.13 0.11 -0.55 8.46 8.16 2rqcA19 SER 387 HA -0.00 0.06 0.54 -0.75 4.49 4.33 2rqcA19 SER 387 HB2 -0.00 0.00 0.04 -0.04 3.95 3.95 2rqcA19 SER 387 HB3 -0.00 0.02 -0.05 -0.04 3.93 3.86 2rqcA19 ILE 388 H -0.01 0.17 0.11 -0.55 8.25 7.97 2rqcA19 ILE 388 HA -0.01 0.08 0.74 -0.75 4.18 4.24 2rqcA19 ILE 388 HB -0.01 0.02 0.19 -0.04 1.89 2.05 2rqcA19 ILE 388 HG12 -0.01 0.02 -0.09 -0.04 1.49 1.36 2rqcA19 ILE 388 HG13 -0.01 0.11 -0.07 -0.04 1.21 1.19 2rqcA19 ILE 388 HG23 -0.02 -0.02 -0.04 -0.04 0.93 0.81 2rqcA19 ILE 388 HD13 -0.02 -0.00 -0.00 -0.04 0.88 0.82 2rqcA19 GLY 389 H -0.01 0.28 0.07 -0.55 8.43 8.22 2rqcA19 GLY 389 HA2 -0.01 0.10 0.50 -0.51 4.01 4.09 2rqcA19 GLY 389 HA3 -0.01 0.08 0.32 -0.51 4.01 3.89 2rqcA19 ALA 390 H -0.02 0.03 0.12 -0.55 8.40 7.99 2rqcA19 ALA 390 HA -0.02 0.34 0.72 -0.75 4.34 4.63 2rqcA19 ALA 390 HB3 -0.03 0.01 -0.15 -0.04 1.41 1.21 2rqcA19 ALA 391 H -0.02 0.05 0.01 -0.55 8.40 7.90 2rqcA19 ALA 391 HA -0.02 0.13 0.40 -0.75 4.34 4.10 2rqcA19 ALA 391 HB3 -0.03 -0.00 0.04 -0.04 1.41 1.38 2rqcA19 GLY 392 H 0.00 0.56 0.49 -0.55 8.43 8.93 2rqcA19 GLY 392 HA2 0.01 -0.04 0.46 -0.51 4.01 3.93 2rqcA19 GLY 392 HA3 -0.01 0.06 0.50 -0.51 4.01 4.06 2rqcA19 SER 393 H 0.00 0.20 -0.45 -0.55 8.46 7.66 2rqcA19 SER 393 HA 0.00 0.07 0.32 -0.75 4.49 4.13 2rqcA19 SER 393 HB2 -0.01 0.08 0.07 -0.04 3.95 4.05 2rqcA19 SER 393 HB3 -0.01 -0.09 0.03 -0.04 3.93 3.83 2rqcA19 GLN 394 H -0.00 0.16 0.08 -0.55 8.47 8.17 2rqcA19 GLN 394 HA -0.02 0.18 0.65 -0.75 4.36 4.42 2rqcA19 GLN 394 HB2 -0.03 -0.01 0.15 -0.04 2.15 2.22 2rqcA19 GLN 394 HB3 -0.00 0.06 -0.01 -0.04 2.02 2.02 2rqcA19 GLN 394 HG2 -0.01 0.01 0.04 -0.04 2.40 2.41 2rqcA19 GLN 394 HG3 -0.01 0.01 -0.09 -0.04 2.39 2.25 2rqcA19 GLN 394 HE21 0.00 0.01 0.00 -0.04 6.97 6.94 2rqcA19 GLN 394 HE22 -0.00 -0.00 0.00 -0.04 7.69 7.65 2rqcA19 LYS 395 H -0.01 0.10 -0.39 -0.55 8.42 7.56 2rqcA19 LYS 395 HA -0.02 0.10 0.50 -0.75 4.32 4.15 2rqcA19 LYS 395 HB2 -0.01 -0.06 0.04 -0.04 1.87 1.80 2rqcA19 LYS 395 HB3 -0.01 0.09 0.03 -0.04 1.79 1.85 2rqcA19 LYS 395 HG2 -0.00 0.07 -0.14 -0.04 1.46 1.34 2rqcA19 LYS 395 HG3 -0.01 -0.01 -0.02 -0.04 1.46 1.38 2rqcA19 LYS 395 HD2 -0.00 -0.04 0.00 -0.04 1.69 1.61 2rqcA19 LYS 395 HD3 -0.00 0.09 0.01 -0.04 1.68 1.73 2rqcA19 LYS 395 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 2rqcA19 LYS 395 HE3 0.00 0.01 -0.04 -0.04 2.99 2.92 2rqcA19 GLU 396 H -0.03 0.40 0.19 -0.55 8.60 8.61 2rqcA19 GLU 396 HA -0.02 -0.07 0.26 -0.75 4.29 3.70 2rqcA19 GLU 396 HB2 -0.02 0.01 0.03 -0.04 2.09 2.06 2rqcA19 GLU 396 HB3 -0.03 -0.00 0.02 -0.04 1.99 1.93 2rqcA19 GLU 396 HG2 -0.10 -0.05 -0.03 -0.04 2.34 2.12 2rqcA19 GLU 396 HG3 -0.05 0.17 0.14 -0.04 2.34 2.56 2rqcA19 GLY 397 H 0.01 -0.03 0.07 -0.55 8.43 7.94 2rqcA19 GLY 397 HA2 0.02 0.13 0.53 -0.51 4.01 4.18 2rqcA19 GLY 397 HA3 0.05 0.15 0.29 -0.51 4.01 3.99 2rqcA19 PRO 398 HA 0.02 0.12 0.40 -0.51 4.44 4.46 2rqcA19 PRO 398 HB2 0.02 0.02 0.07 -0.04 2.28 2.35 2rqcA19 PRO 398 HB3 0.02 0.05 0.09 -0.04 2.02 2.15 2rqcA19 PRO 398 HG2 0.04 -0.08 -0.20 -0.04 2.03 1.75 2rqcA19 PRO 398 HG3 0.04 0.19 -0.03 -0.04 2.03 2.18 2rqcA19 PRO 398 HD2 0.06 0.24 0.09 -0.04 3.68 4.03 2rqcA19 PRO 398 HD3 0.03 0.16 0.14 -0.04 3.65 3.95 2rqcA19 GLU 399 H 0.02 0.13 0.12 -0.55 8.60 8.32 2rqcA19 GLU 399 HA 0.02 0.03 0.40 -0.75 4.29 3.98 2rqcA19 GLU 399 HB2 0.01 0.03 0.14 -0.04 2.09 2.24 2rqcA19 GLU 399 HB3 0.01 0.01 0.15 -0.04 1.99 2.12 2rqcA19 GLU 399 HG2 0.01 0.02 -0.15 -0.04 2.34 2.18 2rqcA19 GLU 399 HG3 0.01 0.01 0.04 -0.04 2.34 2.36 2rqcA19 GLY 400 H 0.03 0.16 0.20 -0.55 8.43 8.28 2rqcA19 GLY 400 HA2 0.03 0.05 0.37 -0.51 4.01 3.95 2rqcA19 GLY 400 HA3 0.03 0.12 0.55 -0.51 4.01 4.20 2rqcA19 ALA 401 H 0.05 0.51 -0.44 -0.55 8.40 7.98 2rqcA19 ALA 401 HA 0.11 0.08 0.50 -0.75 4.34 4.28 2rqcA19 ALA 401 HB3 0.10 -0.02 -0.26 -0.04 1.41 1.20 2rqcA19 ASN 402 H 0.08 0.05 -0.17 -0.55 8.53 7.94 2rqcA19 ASN 402 HA 0.11 0.19 0.93 -0.75 4.76 5.23 2rqcA19 ASN 402 HB2 0.06 -0.05 0.09 -0.04 2.88 2.94 2rqcA19 ASN 402 HB3 0.08 0.04 -0.02 -0.04 2.79 2.84 2rqcA19 ASN 402 HD21 0.02 -0.08 -0.09 -0.04 7.03 6.84 2rqcA19 ASN 402 HD22 0.01 0.46 -0.12 -0.04 7.74 8.06 2rqcA19 LEU 403 H 0.13 0.71 0.41 -0.55 8.37 9.08 2rqcA19 LEU 403 HA 0.15 0.21 0.95 -0.75 4.35 4.90 2rqcA19 LEU 403 HB2 0.01 -0.04 0.08 -0.04 1.64 1.65 2rqcA19 LEU 403 HB3 0.07 0.06 -0.09 -0.04 1.64 1.63 2rqcA19 LEU 403 HG 0.25 -0.01 -0.21 -0.04 1.64 1.63 2rqcA19 LEU 403 HD13 0.30 0.01 -0.12 -0.04 0.93 1.08 2rqcA19 LEU 403 HD23 0.12 0.03 -0.32 -0.04 0.89 0.67 2rqcA19 PHE 404 H 0.22 0.77 0.25 -0.55 8.34 9.02 2rqcA19 PHE 404 HA -0.07 0.22 0.99 -0.75 4.62 5.00 2rqcA19 PHE 404 HB2 0.09 -0.13 0.01 -0.04 3.15 3.08 2rqcA19 PHE 404 HB3 0.00 0.09 0.01 -0.04 3.06 3.13 2rqcA19 PHE 404 HD2 -0.28 -0.01 -0.07 -0.04 7.28 6.89 2rqcA19 PHE 404 HE2 -0.41 -0.03 -0.06 -0.04 7.38 6.84 2rqcA19 PHE 404 HZ -0.54 -0.02 -0.03 -0.04 7.32 6.69 2rqcA19 ILE 405 H -0.55 0.69 0.35 -0.55 8.25 8.19 2rqcA19 ILE 405 HA -0.13 0.31 0.96 -0.75 4.18 4.56 2rqcA19 ILE 405 HB -0.23 -0.11 -0.08 -0.04 1.89 1.43 2rqcA19 ILE 405 HG12 -0.37 -0.00 -0.21 -0.04 1.49 0.87 2rqcA19 ILE 405 HG13 0.02 0.07 -0.19 -0.04 1.21 1.07 2rqcA19 ILE 405 HG23 0.00 0.00 -0.19 -0.04 0.93 0.70 2rqcA19 ILE 405 HD13 -0.34 -0.03 -0.45 -0.04 0.88 0.01 2rqcA19 TYR 406 H -0.06 0.73 0.41 -0.55 8.29 8.82 2rqcA19 TYR 406 HA -0.25 0.13 1.00 -0.75 4.56 4.69 2rqcA19 TYR 406 HB2 -0.48 -0.01 -0.20 -0.04 3.06 2.32 2rqcA19 TYR 406 HB3 -0.24 0.01 0.08 -0.04 2.98 2.78 2rqcA19 TYR 406 HD2 -0.84 0.01 -0.04 -0.04 7.15 6.24 2rqcA19 TYR 406 HE2 -0.28 -0.01 0.01 -0.04 6.85 6.53 2rqcA19 HIS 407 H -0.68 0.37 0.33 -0.55 8.41 7.89 2rqcA19 HIS 407 HA -0.10 0.02 0.37 -0.75 4.63 4.17 2rqcA19 HIS 407 HB2 0.06 0.16 0.26 -0.04 3.26 3.69 2rqcA19 HIS 407 HB3 0.03 -0.08 0.15 -0.04 3.20 3.25 2rqcA19 HIS 407 HD2 0.14 0.05 -0.02 -0.04 6.97 7.09 2rqcA19 HIS 407 HE1 0.18 -0.02 0.01 -0.04 7.75 7.87 2rqcA19 LEU 408 H -0.19 0.40 -0.01 -0.55 8.37 8.03 2rqcA19 LEU 408 HA -0.25 0.11 0.43 -0.75 4.35 3.88 2rqcA19 LEU 408 HB2 -0.15 -0.14 -0.22 -0.04 1.64 1.09 2rqcA19 LEU 408 HB3 -0.28 0.00 -0.04 -0.04 1.64 1.28 2rqcA19 LEU 408 HG -0.15 0.02 -0.31 -0.04 1.64 1.16 2rqcA19 LEU 408 HD13 -0.02 -0.03 -0.32 -0.04 0.93 0.52 2rqcA19 LEU 408 HD23 -0.30 0.01 -0.15 -0.04 0.89 0.41 2rqcA19 PRO 409 HA -0.03 0.14 0.51 -0.51 4.44 4.54 2rqcA19 PRO 409 HB2 0.12 -0.14 0.00 -0.04 2.28 2.22 2rqcA19 PRO 409 HB3 0.04 0.07 0.08 -0.04 2.02 2.17 2rqcA19 PRO 409 HG2 -0.09 0.03 0.04 -0.04 2.03 1.96 2rqcA19 PRO 409 HG3 -0.08 0.13 0.05 -0.04 2.03 2.09 2rqcA19 PRO 409 HD2 -0.91 0.02 0.17 -0.04 3.68 2.91 2rqcA19 PRO 409 HD3 -0.40 0.25 0.17 -0.04 3.65 3.64 2rqcA19 GLN 410 H 0.01 0.20 0.15 -0.55 8.47 8.28 2rqcA19 GLN 410 HA -0.01 0.10 0.36 -0.75 4.36 4.05 2rqcA19 GLN 410 HB2 -0.00 0.05 0.13 -0.04 2.15 2.28 2rqcA19 GLN 410 HB3 0.01 0.00 0.10 -0.04 2.02 2.09 2rqcA19 GLN 410 HG2 -0.01 0.02 0.23 -0.04 2.40 2.59 2rqcA19 GLN 410 HG3 -0.00 0.05 0.07 -0.04 2.39 2.47 2rqcA19 GLN 410 HE21 0.00 -0.04 0.17 -0.04 6.97 7.05 2rqcA19 GLN 410 HE22 0.00 0.03 0.04 -0.04 7.69 7.73 2rqcA19 GLU 411 H 0.07 -0.01 -0.73 -0.55 8.60 7.38 2rqcA19 GLU 411 HA 0.03 0.19 0.71 -0.75 4.29 4.47 2rqcA19 GLU 411 HB2 0.03 0.03 0.11 -0.04 2.09 2.21 2rqcA19 GLU 411 HB3 0.03 0.04 -0.13 -0.04 1.99 1.89 2rqcA19 GLU 411 HG2 0.07 -0.10 -0.09 -0.04 2.34 2.17 2rqcA19 GLU 411 HG3 0.10 0.01 -0.22 -0.04 2.34 2.19 2rqcA19 PHE 412 H 0.19 0.30 -0.11 -0.55 8.34 8.16 2rqcA19 PHE 412 HA -0.00 0.00 0.39 -0.75 4.62 4.26 2rqcA19 PHE 412 HB2 -0.01 0.09 0.10 -0.04 3.15 3.30 2rqcA19 PHE 412 HB3 -0.02 -0.01 -0.03 -0.04 3.06 2.96 2rqcA19 PHE 412 HD2 0.01 -0.03 -0.09 -0.04 7.28 7.13 2rqcA19 PHE 412 HE2 0.05 0.03 -0.17 -0.04 7.38 7.25 2rqcA19 PHE 412 HZ 0.03 0.11 -0.14 -0.04 7.32 7.28 2rqcA19 GLY 413 H -0.36 0.09 0.20 -0.55 8.43 7.82 2rqcA19 GLY 413 HA2 -0.07 0.23 0.65 -0.51 4.01 4.32 2rqcA19 GLY 413 HA3 -0.14 0.01 0.35 -0.51 4.01 3.72 2rqcA19 ASP 414 H -0.06 0.27 0.18 -0.55 8.40 8.25 2rqcA19 ASP 414 HA -0.02 0.10 0.37 -0.75 4.63 4.33 2rqcA19 ASP 414 HB2 -0.03 0.02 0.15 -0.04 2.71 2.81 2rqcA19 ASP 414 HB3 -0.02 0.05 0.22 -0.04 2.70 2.91 2rqcA19 GLN 415 H -0.09 0.11 -0.10 -0.55 8.47 7.85 2rqcA19 GLN 415 HA -0.05 0.11 0.55 -0.75 4.36 4.22 2rqcA19 GLN 415 HB2 -0.06 0.01 0.08 -0.04 2.15 2.15 2rqcA19 GLN 415 HB3 -0.09 0.04 0.04 -0.04 2.02 1.97 2rqcA19 GLN 415 HG2 -0.06 0.03 -0.03 -0.04 2.40 2.30 2rqcA19 GLN 415 HG3 -0.04 -0.01 0.07 -0.04 2.39 2.36 2rqcA19 GLN 415 HE21 -0.03 -0.05 0.01 -0.04 6.97 6.85 2rqcA19 GLN 415 HE22 -0.03 0.06 0.00 -0.04 7.69 7.68 2rqcA19 ASP 416 H -0.26 0.05 -0.39 -0.55 8.40 7.26 2rqcA19 ASP 416 HA -0.24 0.14 0.49 -0.75 4.63 4.26 2rqcA19 ASP 416 HB2 -1.39 0.08 0.12 -0.04 2.71 1.47 2rqcA19 ASP 416 HB3 -1.25 0.09 0.03 -0.04 2.70 1.54 2rqcA19 LEU 417 H -0.19 0.36 -0.20 -0.55 8.37 7.79 2rqcA19 LEU 417 HA 0.39 0.11 0.37 -0.75 4.35 4.46 2rqcA19 LEU 417 HB2 0.20 0.02 -0.04 -0.04 1.64 1.78 2rqcA19 LEU 417 HB3 0.04 0.06 -0.01 -0.04 1.64 1.68 2rqcA19 LEU 417 HG -0.03 0.02 -0.17 -0.04 1.64 1.42 2rqcA19 LEU 417 HD13 0.21 0.01 -0.14 -0.04 0.93 0.96 2rqcA19 LEU 417 HD23 -0.03 -0.03 -0.25 -0.04 0.89 0.54 2rqcA19 LEU 418 H -0.01 0.27 -0.34 -0.55 8.37 7.75 2rqcA19 LEU 418 HA 0.04 0.06 0.45 -0.75 4.35 4.15 2rqcA19 LEU 418 HB2 -0.02 0.03 0.08 -0.04 1.64 1.70 2rqcA19 LEU 418 HB3 -0.02 0.05 0.18 -0.04 1.64 1.81 2rqcA19 LEU 418 HG -0.01 0.06 -0.18 -0.04 1.64 1.47 2rqcA19 LEU 418 HD13 -0.02 0.01 -0.05 -0.04 0.93 0.82 2rqcA19 LEU 418 HD23 -0.02 -0.03 -0.01 -0.04 0.89 0.79 2rqcA19 GLN 419 H -0.02 0.57 -0.07 -0.55 8.47 8.41 2rqcA19 GLN 419 HA -0.01 0.02 0.36 -0.75 4.36 3.97 2rqcA19 GLN 419 HB2 -0.04 0.04 0.15 -0.04 2.15 2.26 2rqcA19 GLN 419 HB3 -0.02 0.01 0.04 -0.04 2.02 2.01 2rqcA19 GLN 419 HG2 -0.03 0.00 0.08 -0.04 2.40 2.41 2rqcA19 GLN 419 HG3 -0.04 -0.05 0.01 -0.04 2.39 2.26 2rqcA19 GLN 419 HE21 -0.03 -0.04 -0.01 -0.04 6.97 6.85 2rqcA19 GLN 419 HE22 -0.02 0.02 -0.01 -0.04 7.69 7.64 2rqcA19 MET 420 H 0.09 0.28 -0.48 -0.55 8.47 7.81 2rqcA19 MET 420 HA -0.05 0.05 0.49 -0.75 4.52 4.26 2rqcA19 MET 420 HB2 0.18 -0.01 0.04 -0.04 2.15 2.32 2rqcA19 MET 420 HB3 0.33 0.06 0.08 -0.04 2.03 2.46 2rqcA19 MET 420 HG2 -0.45 0.03 -0.27 -0.04 2.63 1.90 2rqcA19 MET 420 HG3 -0.33 0.00 -0.02 -0.04 2.56 2.18 2rqcA19 MET 420 HE3 -0.13 -0.01 -0.08 -0.04 2.10 1.85 2rqcA19 PHE 421 H 0.28 0.31 -0.19 -0.55 8.34 8.18 2rqcA19 PHE 421 HA 0.32 0.13 0.56 -0.75 4.62 4.89 2rqcA19 PHE 421 HB2 0.05 0.11 0.08 -0.04 3.15 3.34 2rqcA19 PHE 421 HB3 0.17 -0.07 -0.05 -0.04 3.06 3.07 2rqcA19 PHE 421 HD2 0.24 0.06 -0.08 -0.04 7.28 7.46 2rqcA19 PHE 421 HE2 0.05 -0.03 -0.18 -0.04 7.38 7.19 2rqcA19 PHE 421 HZ 0.01 -0.00 -0.18 -0.04 7.32 7.11 2rqcA19 MET 422 H 0.07 0.58 0.07 -0.55 8.47 8.65 2rqcA19 MET 422 HA 0.07 0.08 0.47 -0.75 4.52 4.39 2rqcA19 MET 422 HB2 -0.02 0.09 0.07 -0.04 2.15 2.25 2rqcA19 MET 422 HB3 -0.02 -0.06 -0.03 -0.04 2.03 1.88 2rqcA19 MET 422 HG2 0.01 -0.06 0.08 -0.04 2.63 2.62 2rqcA19 MET 422 HG3 0.01 0.10 -0.01 -0.04 2.56 2.62 2rqcA19 MET 422 HE3 -0.02 -0.01 -0.13 -0.04 2.10 1.91 2rqcA19 PRO 423 HA -0.21 0.01 0.34 -0.51 4.44 4.07 2rqcA19 PRO 423 HB2 -1.28 0.08 -0.09 -0.04 2.28 0.95 2rqcA19 PRO 423 HB3 -0.39 -0.02 0.06 -0.04 2.02 1.62 2rqcA19 PRO 423 HG2 -0.32 0.12 -0.01 -0.04 2.03 1.78 2rqcA19 PRO 423 HG3 -0.20 -0.04 0.01 -0.04 2.03 1.76 2rqcA19 PRO 423 HD2 -0.29 0.14 -0.58 -0.04 3.68 2.91 2rqcA19 PRO 423 HD3 -0.14 0.07 -0.05 -0.04 3.65 3.49 2rqcA19 PHE 424 H -0.20 0.46 -0.53 -0.55 8.34 7.51 2rqcA19 PHE 424 HA 0.01 0.12 0.66 -0.75 4.62 4.66 2rqcA19 PHE 424 HB2 0.15 0.08 -0.01 -0.04 3.15 3.32 2rqcA19 PHE 424 HB3 -0.04 -0.06 0.01 -0.04 3.06 2.93 2rqcA19 PHE 424 HD2 -0.01 0.01 -0.08 -0.04 7.28 7.16 2rqcA19 PHE 424 HE2 -0.27 0.04 -0.05 -0.04 7.38 7.06 2rqcA19 PHE 424 HZ -0.15 0.01 -0.07 -0.04 7.32 7.07 2rqcA19 GLY 425 H 0.16 0.51 -0.05 -0.55 8.43 8.51 2rqcA19 GLY 425 HA2 0.12 0.02 0.23 -0.51 4.01 3.87 2rqcA19 GLY 425 HA3 0.17 0.01 0.66 -0.51 4.01 4.34 2rqcA19 ASN 426 H 0.18 0.09 0.12 -0.55 8.53 8.37 2rqcA19 ASN 426 HA 0.09 0.09 0.48 -0.75 4.76 4.66 2rqcA19 ASN 426 HB2 0.07 0.05 0.11 -0.04 2.88 3.07 2rqcA19 ASN 426 HB3 0.11 -0.10 0.21 -0.04 2.79 2.96 2rqcA19 ASN 426 HD21 0.05 -0.05 0.01 -0.04 7.03 7.01 2rqcA19 ASN 426 HD22 0.03 0.05 -0.06 -0.04 7.74 7.72 2rqcA19 VAL 427 H 0.01 0.20 0.23 -0.55 8.24 8.14 2rqcA19 VAL 427 HA -0.30 0.12 0.67 -0.75 4.13 3.87 2rqcA19 VAL 427 HB -0.08 -0.04 0.08 -0.04 2.12 2.04 2rqcA19 VAL 427 HG13 -0.18 -0.02 -0.23 -0.04 0.97 0.50 2rqcA19 VAL 427 HG23 -0.34 0.05 -0.22 -0.04 0.95 0.40 2rqcA19 VAL 428 H -0.09 0.76 0.42 -0.55 8.24 8.77 2rqcA19 VAL 428 HA -0.01 0.05 0.52 -0.75 4.13 3.93 2rqcA19 VAL 428 HB -0.01 0.10 -0.05 -0.04 2.12 2.11 2rqcA19 VAL 428 HG13 -0.00 -0.00 -0.09 -0.04 0.97 0.84 2rqcA19 VAL 428 HG23 0.02 -0.02 -0.20 -0.04 0.95 0.71 2rqcA19 SER 429 H -0.07 0.30 0.19 -0.55 8.46 8.34 2rqcA19 SER 429 HA -0.03 0.08 0.58 -0.75 4.49 4.38 2rqcA19 SER 429 HB2 -0.00 0.13 -0.10 -0.04 3.95 3.93 2rqcA19 SER 429 HB3 -0.01 0.06 -0.12 -0.04 3.93 3.82 2rqcA19 ALA 430 H -0.01 0.68 0.24 -0.55 8.40 8.76 2rqcA19 ALA 430 HA -0.02 0.26 0.80 -0.75 4.34 4.62 2rqcA19 ALA 430 HB3 -0.04 -0.01 -0.07 -0.04 1.41 1.25 2rqcA19 LYS 431 H 0.07 0.70 0.21 -0.55 8.42 8.85 2rqcA19 LYS 431 HA 0.06 -0.03 0.93 -0.75 4.32 4.53 2rqcA19 LYS 431 HB2 0.10 0.21 -0.38 -0.04 1.87 1.77 2rqcA19 LYS 431 HB3 0.29 -0.05 0.04 -0.04 1.79 2.03 2rqcA19 LYS 431 HG2 0.23 -0.02 -0.28 -0.04 1.46 1.34 2rqcA19 LYS 431 HG3 0.09 -0.00 -0.07 -0.04 1.46 1.43 2rqcA19 LYS 431 HD2 0.09 0.16 -0.41 -0.04 1.69 1.48 2rqcA19 LYS 431 HD3 0.24 -0.08 -0.13 -0.04 1.68 1.66 2rqcA19 LYS 431 HE2 0.09 -0.04 -0.09 -0.04 2.99 2.91 2rqcA19 LYS 431 HE3 0.16 -0.06 -0.08 -0.04 2.99 2.97 2rqcA19 VAL 432 H 0.03 0.08 0.14 -0.55 8.24 7.95 2rqcA19 VAL 432 HA -0.00 0.11 0.77 -0.75 4.13 4.25 2rqcA19 VAL 432 HB 0.01 -0.05 -0.00 -0.04 2.12 2.03 2rqcA19 VAL 432 HG13 -0.01 0.06 -0.13 -0.04 0.97 0.86 2rqcA19 VAL 432 HG23 0.10 -0.01 -0.29 -0.04 0.95 0.71 2rqcA19 PHE 433 H -0.07 0.67 0.44 -0.55 8.34 8.83 2rqcA19 PHE 433 HA -0.09 0.08 0.58 -0.75 4.62 4.43 2rqcA19 PHE 433 HB2 -0.27 0.01 0.04 -0.04 3.15 2.88 2rqcA19 PHE 433 HB3 -1.12 -0.04 0.10 -0.04 3.06 1.95 2rqcA19 PHE 433 HD2 -0.10 -0.03 -0.11 -0.04 7.28 7.00 2rqcA19 PHE 433 HE2 0.19 -0.01 -0.04 -0.04 7.38 7.48 2rqcA19 PHE 433 HZ 0.17 -0.00 -0.01 -0.04 7.32 7.43 2rqcA19 ILE 434 H -0.45 0.21 0.19 -0.55 8.25 7.66 2rqcA19 ILE 434 HA -0.15 0.14 0.74 -0.75 4.18 4.16 2rqcA19 ILE 434 HB -0.17 -0.01 -0.04 -0.04 1.89 1.64 2rqcA19 ILE 434 HG12 -0.11 0.14 -0.15 -0.04 1.49 1.33 2rqcA19 ILE 434 HG13 -0.08 0.01 -0.11 -0.04 1.21 0.99 2rqcA19 ILE 434 HG23 -0.08 0.02 -0.37 -0.04 0.93 0.46 2rqcA19 ILE 434 HD13 -0.06 0.01 -0.35 -0.04 0.88 0.44 2rqcA19 ASP 435 H -0.09 0.78 0.21 -0.55 8.40 8.75 2rqcA19 ASP 435 HA -0.07 0.07 0.52 -0.75 4.63 4.40 2rqcA19 ASP 435 HB2 -0.02 0.22 0.13 -0.04 2.71 2.99 2rqcA19 ASP 435 HB3 -0.03 -0.27 0.21 -0.04 2.70 2.56 2rqcA19 LYS 436 H -0.07 0.22 0.24 -0.55 8.42 8.25 2rqcA19 LYS 436 HA -0.07 0.13 0.40 -0.75 4.32 4.04 2rqcA19 LYS 436 HB2 -0.04 0.04 0.15 -0.04 1.87 1.98 2rqcA19 LYS 436 HB3 -0.08 0.05 0.15 -0.04 1.79 1.87 2rqcA19 LYS 436 HG2 -0.01 -0.08 0.09 -0.04 1.46 1.42 2rqcA19 LYS 436 HG3 -0.01 0.04 -0.14 -0.04 1.46 1.30 2rqcA19 LYS 436 HD2 0.01 0.01 0.00 -0.04 1.69 1.67 2rqcA19 LYS 436 HD3 -0.01 0.02 0.02 -0.04 1.68 1.67 2rqcA19 LYS 436 HE2 0.02 0.02 0.02 -0.04 2.99 3.01 2rqcA19 LYS 436 HE3 -0.04 0.02 0.06 -0.04 2.99 2.98 2rqcA19 GLN 437 H -0.02 -0.06 -0.39 -0.55 8.47 7.45 2rqcA19 GLN 437 HA -0.01 0.20 0.67 -0.75 4.36 4.47 2rqcA19 GLN 437 HB2 0.00 -0.05 0.01 -0.04 2.15 2.08 2rqcA19 GLN 437 HB3 0.00 0.06 0.03 -0.04 2.02 2.08 2rqcA19 GLN 437 HG2 0.01 0.07 -0.04 -0.04 2.40 2.40 2rqcA19 GLN 437 HG3 0.01 -0.12 -0.07 -0.04 2.39 2.16 2rqcA19 GLN 437 HE21 0.02 -0.10 0.01 -0.04 6.97 6.86 2rqcA19 GLN 437 HE22 0.03 0.04 -0.00 -0.04 7.69 7.72 2rqcA19 THR 438 H -0.02 -0.05 -0.02 -0.55 8.28 7.64 2rqcA19 THR 438 HA -0.01 0.24 0.76 -0.75 4.39 4.62 2rqcA19 THR 438 HB -0.01 0.05 0.09 -0.04 4.32 4.42 2rqcA19 THR 438 HG23 0.00 0.01 -0.16 -0.04 1.22 1.03 2rqcA19 ASN 439 H -0.03 0.33 0.13 -0.55 8.53 8.41 2rqcA19 ASN 439 HA -0.05 0.09 0.28 -0.75 4.76 4.33 2rqcA19 ASN 439 HB2 -0.03 -0.01 -0.18 -0.04 2.88 2.62 2rqcA19 ASN 439 HB3 -0.02 0.15 0.08 -0.04 2.79 2.95 2rqcA19 ASN 439 HD21 -0.02 0.03 0.03 -0.04 7.03 7.03 2rqcA19 ASN 439 HD22 -0.03 -0.04 0.03 -0.04 7.74 7.66 2rqcA19 LEU 440 H -0.03 -0.06 -0.24 -0.55 8.37 7.49 2rqcA19 LEU 440 HA -0.02 0.19 0.76 -0.75 4.35 4.53 2rqcA19 LEU 440 HB2 -0.02 -0.10 0.02 -0.04 1.64 1.51 2rqcA19 LEU 440 HB3 -0.01 0.10 0.09 -0.04 1.64 1.77 2rqcA19 LEU 440 HG -0.01 0.03 -0.15 -0.04 1.64 1.48 2rqcA19 LEU 440 HD13 -0.00 -0.01 0.00 -0.04 0.93 0.88 2rqcA19 LEU 440 HD23 -0.01 0.03 -0.04 -0.04 0.89 0.83 2rqcA19 SER 441 H -0.03 0.33 0.21 -0.55 8.46 8.43 2rqcA19 SER 441 HA -0.09 0.12 0.61 -0.75 4.49 4.38 2rqcA19 SER 441 HB2 -0.02 0.08 -0.02 -0.04 3.95 3.95 2rqcA19 SER 441 HB3 -0.02 0.02 0.07 -0.04 3.93 3.95 2rqcA19 LYS 442 H -0.19 0.71 0.38 -0.55 8.42 8.76 2rqcA19 LYS 442 HA -0.05 0.15 0.69 -0.75 4.32 4.36 2rqcA19 LYS 442 HB2 -0.82 0.02 0.06 -0.04 1.87 1.09 2rqcA19 LYS 442 HB3 -0.02 0.00 0.14 -0.04 1.79 1.87 2rqcA19 LYS 442 HG2 -0.09 0.03 -0.30 -0.04 1.46 1.07 2rqcA19 LYS 442 HG3 0.15 -0.01 -0.11 -0.04 1.46 1.45 2rqcA19 LYS 442 HD2 -0.03 0.06 -0.23 -0.04 1.69 1.46 2rqcA19 LYS 442 HD3 0.03 -0.11 -0.09 -0.04 1.68 1.47 2rqcA19 LYS 442 HE2 0.14 -0.00 -0.01 -0.04 2.99 3.08 2rqcA19 LYS 442 HE3 0.06 0.06 0.04 -0.04 2.99 3.11 2rqcA19 CYS 443 H -0.14 0.05 -0.41 -0.55 8.50 7.45 2rqcA19 CYS 443 HA -0.15 0.09 0.11 -0.75 4.58 3.88 2rqcA19 CYS 443 HB2 -0.21 0.16 -0.04 -0.04 2.97 2.84 2rqcA19 CYS 443 HB3 -0.18 -0.05 0.16 -0.04 2.97 2.85 2rqcA19 PHE 444 H -0.34 0.11 -0.18 -0.55 8.34 7.38 2rqcA19 PHE 444 HA -0.45 0.21 0.80 -0.75 4.62 4.41 2rqcA19 PHE 444 HB2 -0.59 0.16 0.27 -0.04 3.15 2.95 2rqcA19 PHE 444 HB3 -0.79 -0.00 -0.07 -0.04 3.06 2.16 2rqcA19 PHE 444 HD2 -0.26 0.12 -0.12 -0.04 7.28 6.99 2rqcA19 PHE 444 HE2 -0.41 -0.00 -0.03 -0.04 7.38 6.89 2rqcA19 PHE 444 HZ -0.34 -0.01 -0.04 -0.04 7.32 6.89 2rqcA19 GLY 445 H -0.39 0.76 0.41 -0.55 8.43 8.67 2rqcA19 GLY 445 HA2 -0.24 0.05 0.63 -0.51 4.01 3.94 2rqcA19 GLY 445 HA3 -0.14 -0.00 0.46 -0.51 4.01 3.82 2rqcA19 PHE 446 H 0.03 0.64 0.34 -0.55 8.34 8.80 2rqcA19 PHE 446 HA 0.01 0.35 1.05 -0.75 4.62 5.28 2rqcA19 PHE 446 HB2 0.05 -0.04 0.03 -0.04 3.15 3.15 2rqcA19 PHE 446 HB3 0.04 0.02 -0.01 -0.04 3.06 3.07 2rqcA19 PHE 446 HD2 0.17 0.08 -0.03 -0.04 7.28 7.46 2rqcA19 PHE 446 HE2 0.20 -0.03 -0.06 -0.04 7.38 7.45 2rqcA19 PHE 446 HZ 0.05 -0.00 -0.05 -0.04 7.32 7.28 2rqcA19 VAL 447 H 0.07 0.63 0.30 -0.55 8.24 8.69 2rqcA19 VAL 447 HA -0.11 0.20 0.80 -0.75 4.13 4.27 2rqcA19 VAL 447 HB -0.39 -0.02 0.02 -0.04 2.12 1.68 2rqcA19 VAL 447 HG13 -0.38 0.01 -0.19 -0.04 0.97 0.37 2rqcA19 VAL 447 HG23 -0.66 -0.01 -0.23 -0.04 0.95 0.00 2rqcA19 SER 448 H -0.11 0.72 0.29 -0.55 8.46 8.81 2rqcA19 SER 448 HA 0.04 0.19 1.01 -0.75 4.49 4.98 2rqcA19 SER 448 HB2 -0.03 -0.01 0.15 -0.04 3.95 4.03 2rqcA19 SER 448 HB3 0.01 0.05 0.05 -0.04 3.93 4.00 2rqcA19 TYR 449 H 0.22 0.69 0.31 -0.55 8.29 8.96 2rqcA19 TYR 449 HA 0.05 0.22 0.90 -0.75 4.56 4.97 2rqcA19 TYR 449 HB2 0.06 0.12 0.19 -0.04 3.06 3.39 2rqcA19 TYR 449 HB3 0.06 -0.17 0.18 -0.04 2.98 3.01 2rqcA19 TYR 449 HD2 0.08 0.05 -0.27 -0.04 7.15 6.97 2rqcA19 TYR 449 HE2 0.19 0.07 -0.33 -0.04 6.85 6.75 2rqcA19 ASP 450 H 0.20 0.41 0.27 -0.55 8.40 8.73 2rqcA19 ASP 450 HA 0.07 0.15 0.72 -0.75 4.63 4.82 2rqcA19 ASP 450 HB2 0.05 0.01 0.18 -0.04 2.71 2.90 2rqcA19 ASP 450 HB3 0.06 0.04 0.09 -0.04 2.70 2.85 2rqcA19 ASN 451 H 0.16 0.12 -0.12 -0.55 8.53 8.15 2rqcA19 ASN 451 HA 0.05 0.21 0.57 -0.75 4.76 4.84 2rqcA19 ASN 451 HB2 0.03 0.04 0.12 -0.04 2.88 3.03 2rqcA19 ASN 451 HB3 0.05 0.13 -0.26 -0.04 2.79 2.67 2rqcA19 ASN 451 HD21 0.08 0.01 -0.04 -0.04 7.03 7.05 2rqcA19 ASN 451 HD22 0.03 0.03 0.04 -0.04 7.74 7.80 2rqcA19 PRO 452 HA 0.03 0.20 0.11 -0.51 4.44 4.27 2rqcA19 PRO 452 HB2 0.01 0.04 0.01 -0.04 2.28 2.30 2rqcA19 PRO 452 HB3 0.02 0.10 -0.08 -0.04 2.02 2.03 2rqcA19 PRO 452 HG2 0.01 0.01 0.05 -0.04 2.03 2.06 2rqcA19 PRO 452 HG3 0.02 0.13 0.06 -0.04 2.03 2.19 2rqcA19 PRO 452 HD2 0.02 0.08 0.20 -0.04 3.68 3.94 2rqcA19 PRO 452 HD3 0.03 0.20 0.14 -0.04 3.65 3.97 2rqcA19 VAL 453 H -0.01 0.11 -0.14 -0.55 8.24 7.65 2rqcA19 VAL 453 HA -0.03 0.12 0.45 -0.75 4.13 3.92 2rqcA19 VAL 453 HB -0.02 -0.01 0.06 -0.04 2.12 2.12 2rqcA19 VAL 453 HG13 -0.02 0.03 -0.02 -0.04 0.97 0.92 2rqcA19 VAL 453 HG23 -0.00 0.01 0.03 -0.04 0.95 0.95 2rqcA19 SER 454 H -0.09 0.03 -0.17 -0.55 8.46 7.68 2rqcA19 SER 454 HA -0.17 0.24 0.49 -0.75 4.49 4.30 2rqcA19 SER 454 HB2 -0.32 -0.04 0.07 -0.04 3.95 3.62 2rqcA19 SER 454 HB3 -0.52 0.14 -0.08 -0.04 3.93 3.42 2rqcA19 ALA 455 H -0.27 0.15 -0.25 -0.55 8.40 7.48 2rqcA19 ALA 455 HA -0.20 0.05 0.35 -0.75 4.34 3.79 2rqcA19 ALA 455 HB3 0.09 0.07 0.06 -0.04 1.41 1.58 2rqcA19 GLN 456 H -0.06 0.55 -0.07 -0.55 8.47 8.34 2rqcA19 GLN 456 HA -0.02 -0.00 0.43 -0.75 4.36 4.02 2rqcA19 GLN 456 HB2 -0.04 0.06 0.22 -0.04 2.15 2.35 2rqcA19 GLN 456 HB3 -0.03 -0.02 0.02 -0.04 2.02 1.95 2rqcA19 GLN 456 HG2 -0.01 0.12 0.12 -0.04 2.40 2.59 2rqcA19 GLN 456 HG3 -0.01 -0.06 0.03 -0.04 2.39 2.31 2rqcA19 GLN 456 HE21 0.01 -0.00 0.03 -0.04 6.97 6.97 2rqcA19 GLN 456 HE22 0.01 -0.02 0.03 -0.04 7.69 7.66 2rqcA19 ALA 457 H -0.09 0.57 -0.14 -0.55 8.40 8.20 2rqcA19 ALA 457 HA -0.08 0.00 0.46 -0.75 4.34 3.97 2rqcA19 ALA 457 HB3 -0.04 0.03 0.12 -0.04 1.41 1.49 2rqcA19 ALA 458 H -0.16 0.44 -0.31 -0.55 8.40 7.82 2rqcA19 ALA 458 HA -0.91 0.05 0.45 -0.75 4.34 3.17 2rqcA19 ALA 458 HB3 0.22 0.03 0.05 -0.04 1.41 1.67 2rqcA19 ILE 459 H -0.04 0.53 -0.11 -0.55 8.25 8.08 2rqcA19 ILE 459 HA 0.03 -0.01 0.44 -0.75 4.18 3.88 2rqcA19 ILE 459 HB -0.01 0.13 0.18 -0.04 1.89 2.15 2rqcA19 ILE 459 HG12 0.08 -0.05 -0.26 -0.04 1.49 1.22 2rqcA19 ILE 459 HG13 0.06 0.19 -0.07 -0.04 1.21 1.35 2rqcA19 ILE 459 HG23 0.02 0.03 -0.03 -0.04 0.93 0.91 2rqcA19 ILE 459 HD13 0.04 -0.03 -0.10 -0.04 0.88 0.75 2rqcA19 GLN 460 H -0.09 0.47 -0.16 -0.55 8.47 8.15 2rqcA19 GLN 460 HA -0.04 0.02 0.36 -0.75 4.36 3.94 2rqcA19 GLN 460 HB2 -0.09 0.11 0.15 -0.04 2.15 2.29 2rqcA19 GLN 460 HB3 -0.05 -0.04 0.07 -0.04 2.02 1.95 2rqcA19 GLN 460 HG2 -0.03 -0.04 0.04 -0.04 2.40 2.33 2rqcA19 GLN 460 HG3 -0.03 0.02 0.07 -0.04 2.39 2.40 2rqcA19 GLN 460 HE21 -0.04 0.34 -0.43 -0.04 6.97 6.79 2rqcA19 GLN 460 HE22 -0.03 -0.09 -0.13 -0.04 7.69 7.40 2rqcA19 SER 461 H -0.29 0.21 -0.46 -0.55 8.46 7.37 2rqcA19 SER 461 HA -0.11 0.08 0.68 -0.75 4.49 4.38 2rqcA19 SER 461 HB2 -1.23 0.01 0.09 -0.04 3.95 2.78 2rqcA19 SER 461 HB3 -0.37 -0.07 0.03 -0.04 3.93 3.48 2rqcA19 MET 462 H -0.22 0.46 -0.00 -0.55 8.47 8.17 2rqcA19 MET 462 HA -0.04 0.09 0.65 -0.75 4.52 4.47 2rqcA19 MET 462 HB2 -0.11 0.09 -0.00 -0.04 2.15 2.09 2rqcA19 MET 462 HB3 -0.17 -0.12 -0.02 -0.04 2.03 1.68 2rqcA19 MET 462 HG2 -0.73 0.03 -0.12 -0.04 2.63 1.77 2rqcA19 MET 462 HG3 -1.07 -0.07 -0.11 -0.04 2.56 1.27 2rqcA19 MET 462 HE3 -0.93 -0.04 -0.05 -0.04 2.10 1.03 2rqcA19 ASN 463 H -0.01 0.51 0.12 -0.55 8.53 8.60 2rqcA19 ASN 463 HA 0.07 0.02 0.66 -0.75 4.76 4.76 2rqcA19 ASN 463 HB2 0.04 0.06 0.29 -0.04 2.88 3.23 2rqcA19 ASN 463 HB3 0.02 0.05 0.23 -0.04 2.79 3.05 2rqcA19 ASN 463 HD21 0.02 0.01 0.00 -0.04 7.03 7.02 2rqcA19 ASN 463 HD22 0.03 -0.07 0.01 -0.04 7.74 7.67 2rqcA19 GLY 464 H 0.09 0.73 0.38 -0.55 8.43 9.07 2rqcA19 GLY 464 HA2 0.04 -0.05 0.26 -0.51 4.01 3.76 2rqcA19 GLY 464 HA3 0.03 0.09 0.65 -0.51 4.01 4.28 2rqcA19 PHE 465 H 0.19 0.47 -0.08 -0.55 8.34 8.37 2rqcA19 PHE 465 HA -0.01 0.04 0.47 -0.75 4.62 4.36 2rqcA19 PHE 465 HB2 -0.03 0.11 0.15 -0.04 3.15 3.34 2rqcA19 PHE 465 HB3 -0.01 -0.05 0.16 -0.04 3.06 3.12 2rqcA19 PHE 465 HD2 -0.01 0.01 -0.21 -0.04 7.28 7.04 2rqcA19 PHE 465 HE2 0.02 -0.06 -0.06 -0.04 7.38 7.23 2rqcA19 PHE 465 HZ 0.03 -0.06 -0.01 -0.04 7.32 7.23 2rqcA19 GLN 466 H -0.46 0.14 0.17 -0.55 8.47 7.77 2rqcA19 GLN 466 HA -0.06 0.29 0.70 -0.75 4.36 4.54 2rqcA19 GLN 466 HB2 -0.13 0.04 -0.01 -0.04 2.15 2.01 2rqcA19 GLN 466 HB3 -0.22 -0.05 0.06 -0.04 2.02 1.77 2rqcA19 GLN 466 HG2 -0.09 -0.01 -0.59 -0.04 2.40 1.68 2rqcA19 GLN 466 HG3 -0.06 0.01 -0.49 -0.04 2.39 1.81 2rqcA19 GLN 466 HE21 -0.05 0.45 0.06 -0.04 6.97 7.38 2rqcA19 GLN 466 HE22 -0.05 -0.09 0.00 -0.04 7.69 7.52 2rqcA19 ILE 467 H 0.01 0.81 0.16 -0.55 8.25 8.69 2rqcA19 ILE 467 HA 0.04 0.11 0.83 -0.75 4.18 4.40 2rqcA19 ILE 467 HB 0.34 0.06 -0.10 -0.04 1.89 2.15 2rqcA19 ILE 467 HG12 0.05 -0.07 -0.06 -0.04 1.49 1.37 2rqcA19 ILE 467 HG13 0.19 0.04 0.07 -0.04 1.21 1.47 2rqcA19 ILE 467 HG23 -0.03 0.02 0.08 -0.04 0.93 0.96 2rqcA19 ILE 467 HD13 -0.04 -0.01 -0.02 -0.04 0.88 0.77 2rqcA19 GLY 468 H -0.00 0.23 0.02 -0.55 8.43 8.13 2rqcA19 GLY 468 HA2 -0.00 0.05 0.35 -0.51 4.01 3.90 2rqcA19 GLY 468 HA3 0.00 -0.01 0.60 -0.51 4.01 4.10 2rqcA19 MET 469 H -0.01 0.15 0.28 -0.55 8.47 8.34 2rqcA19 MET 469 HA -0.03 0.18 0.61 -0.75 4.52 4.52 2rqcA19 MET 469 HB2 -0.01 -0.02 0.05 -0.04 2.15 2.12 2rqcA19 MET 469 HB3 -0.02 0.01 0.13 -0.04 2.03 2.11 2rqcA19 MET 469 HG2 -0.02 0.10 -0.06 -0.04 2.63 2.61 2rqcA19 MET 469 HG3 -0.01 -0.10 -0.30 -0.04 2.56 2.12 2rqcA19 MET 469 HE3 -0.00 -0.01 -0.02 -0.04 2.10 2.03 2rqcA19 LYS 470 H -0.02 0.43 0.13 -0.55 8.42 8.41 2rqcA19 LYS 470 HA -0.05 0.06 0.66 -0.75 4.32 4.24 2rqcA19 LYS 470 HB2 -0.00 0.04 0.20 -0.04 1.87 2.06 2rqcA19 LYS 470 HB3 0.01 0.15 0.05 -0.04 1.79 1.96 2rqcA19 LYS 470 HG2 -0.01 -0.01 -0.02 -0.04 1.46 1.38 2rqcA19 LYS 470 HG3 -0.01 -0.14 0.08 -0.04 1.46 1.35 2rqcA19 LYS 470 HD2 -0.02 -0.02 -0.16 -0.04 1.69 1.44 2rqcA19 LYS 470 HD3 0.03 0.09 -0.11 -0.04 1.68 1.65 2rqcA19 LYS 470 HE2 -0.00 -0.08 0.00 -0.04 2.99 2.87 2rqcA19 LYS 470 HE3 -0.00 -0.07 -0.03 -0.04 2.99 2.84 2rqcA19 ARG 471 H -0.09 0.13 0.16 -0.55 8.46 8.10 2rqcA19 ARG 471 HA 0.01 0.27 0.64 -0.75 4.34 4.51 2rqcA19 ARG 471 HB2 -0.07 -0.07 0.13 -0.04 1.90 1.86 2rqcA19 ARG 471 HB3 -0.00 0.03 -0.06 -0.04 1.80 1.73 2rqcA19 ARG 471 HG2 -0.05 -0.03 -0.17 -0.04 1.67 1.38 2rqcA19 ARG 471 HG3 -0.04 -0.04 -0.03 -0.04 1.67 1.53 2rqcA19 ARG 471 HD2 -0.02 0.05 -0.05 -0.04 3.22 3.16 2rqcA19 ARG 471 HD3 -0.03 0.06 -0.38 -0.04 3.22 2.82 2rqcA19 LEU 472 H 0.12 0.73 0.20 -0.55 8.37 8.88 2rqcA19 LEU 472 HA 0.16 0.15 0.54 -0.75 4.35 4.45 2rqcA19 LEU 472 HB2 0.16 0.08 0.21 -0.04 1.64 2.05 2rqcA19 LEU 472 HB3 0.11 -0.05 -0.05 -0.04 1.64 1.61 2rqcA19 LEU 472 HG 0.19 0.15 0.01 -0.04 1.64 1.94 2rqcA19 LEU 472 HD13 -0.00 -0.03 -0.08 -0.04 0.93 0.77 2rqcA19 LEU 472 HD23 -0.00 -0.02 -0.28 -0.04 0.89 0.55 2rqcA19 LYS 473 H 0.20 0.65 0.36 -0.55 8.42 9.07 2rqcA19 LYS 473 HA 0.12 0.08 0.83 -0.75 4.32 4.59 2rqcA19 LYS 473 HB2 0.25 0.06 0.03 -0.04 1.87 2.17 2rqcA19 LYS 473 HB3 0.22 -0.02 0.16 -0.04 1.79 2.12 2rqcA19 LYS 473 HG2 0.07 -0.03 -0.16 -0.04 1.46 1.30 2rqcA19 LYS 473 HG3 0.07 0.02 -0.03 -0.04 1.46 1.48 2rqcA19 LYS 473 HD2 0.05 0.02 -0.02 -0.04 1.69 1.70 2rqcA19 LYS 473 HD3 -0.14 -0.04 -0.02 -0.04 1.68 1.44 2rqcA19 LYS 473 HE2 -0.25 -0.02 -0.03 -0.04 2.99 2.65 2rqcA19 LYS 473 HE3 -0.08 -0.02 -0.07 -0.04 2.99 2.78 2rqcA19 VAL 474 H 0.08 0.23 0.16 -0.55 8.24 8.17 2rqcA19 VAL 474 HA 0.08 0.29 1.01 -0.75 4.13 4.75 2rqcA19 VAL 474 HB 0.11 0.01 -0.03 -0.04 2.12 2.17 2rqcA19 VAL 474 HG13 0.22 0.00 -0.21 -0.04 0.97 0.95 2rqcA19 VAL 474 HG23 0.18 0.00 -0.42 -0.04 0.95 0.67 2rqcA19 GLN 475 H 0.13 0.60 0.32 -0.55 8.47 8.97 2rqcA19 GLN 475 HA 0.07 0.10 0.75 -0.75 4.36 4.52 2rqcA19 GLN 475 HB2 0.14 0.03 -0.04 -0.04 2.15 2.24 2rqcA19 GLN 475 HB3 0.06 0.01 0.11 -0.04 2.02 2.16 2rqcA19 GLN 475 HG2 0.05 0.06 -0.01 -0.04 2.40 2.46 2rqcA19 GLN 475 HG3 0.08 -0.11 -0.53 -0.04 2.39 1.79 2rqcA19 GLN 475 HE21 0.02 -0.01 0.02 -0.04 6.97 6.96 2rqcA19 GLN 475 HE22 0.00 -0.03 -0.01 -0.04 7.69 7.62 2rqcA19 LEU 476 H 0.06 0.10 0.16 -0.55 8.37 8.14 2rqcA19 LEU 476 HA 0.09 0.18 0.71 -0.75 4.35 4.59 2rqcA19 LEU 476 HB2 0.03 -0.03 0.09 -0.04 1.64 1.69 2rqcA19 LEU 476 HB3 0.04 0.02 0.06 -0.04 1.64 1.73 2rqcA19 LEU 476 HG 0.04 -0.04 0.09 -0.04 1.64 1.68 2rqcA19 LEU 476 HD13 0.02 -0.02 0.04 -0.04 0.93 0.94 2rqcA19 LEU 476 HD23 0.05 -0.02 0.00 -0.04 0.89 0.88 2rqcA19 LYS 477 H 0.10 0.53 0.18 -0.55 8.42 8.68 2rqcA19 LYS 477 HA 0.15 0.01 0.23 -0.75 4.32 3.96 2rqcA19 LYS 477 HB2 0.18 -0.02 -0.33 -0.04 1.87 1.66 2rqcA19 LYS 477 HB3 0.07 -0.03 -0.06 -0.04 1.79 1.73 2rqcA19 LYS 477 HG2 0.07 0.01 -0.15 -0.04 1.46 1.35 2rqcA19 LYS 477 HG3 0.38 0.01 -0.08 -0.04 1.46 1.72 2rqcA19 LYS 477 HD2 -0.19 0.00 -0.09 -0.04 1.69 1.38 2rqcA19 LYS 477 HD3 0.06 -0.01 -0.13 -0.04 1.68 1.57 2rqcA19 LYS 477 HE2 0.00 -0.02 -0.09 -0.04 2.99 2.83 2rqcA19 LYS 477 HE3 -0.05 0.01 -0.11 -0.04 2.99 2.81 2rqcA19 ARG 478 H -0.09 0.04 0.10 -0.55 8.46 7.95 2rqcA19 ARG 478 HA -0.17 -0.00 0.32 -0.75 4.34 3.74 2rqcA19 ARG 478 HB2 -0.05 -0.07 -0.11 -0.04 1.90 1.63 2rqcA19 ARG 478 HB3 -0.04 0.06 0.19 -0.04 1.80 1.96 2rqcA19 ARG 478 HG2 -0.10 -0.03 0.05 -0.04 1.67 1.55 2rqcA19 ARG 478 HG3 -0.06 0.01 0.03 -0.04 1.67 1.61 2rqcA19 ARG 478 HD2 -0.10 0.02 -0.05 -0.04 3.22 3.06 2rqcA19 ARG 478 HD3 -0.08 -0.02 0.01 -0.04 3.22 3.09 2rqcA19 SER 479 H -0.05 0.25 0.25 -0.55 8.46 8.37 2rqcA19 SER 479 HA -0.03 0.11 0.38 -0.75 4.49 4.20 2rqcA19 SER 479 HB2 -0.06 0.17 -0.04 -0.04 3.95 3.99 2rqcA19 SER 479 HB3 -0.05 0.08 -0.01 -0.04 3.93 3.90 2rqcA19 LYS 480 H -0.02 0.14 0.14 -0.55 8.42 8.13 2rqcA19 LYS 480 HA -0.01 0.17 0.73 -0.75 4.32 4.45 2rqcA19 LYS 480 HB2 -0.01 0.02 0.12 -0.04 1.87 1.96 2rqcA19 LYS 480 HB3 -0.01 0.01 0.08 -0.04 1.79 1.83 2rqcA19 LYS 480 HG2 -0.01 -0.03 0.09 -0.04 1.46 1.46 2rqcA19 LYS 480 HG3 -0.01 0.02 -0.15 -0.04 1.46 1.28 2rqcA19 LYS 480 HD2 -0.00 0.01 -0.00 -0.04 1.69 1.65 2rqcA19 LYS 480 HD3 -0.00 0.00 0.02 -0.04 1.68 1.66 2rqcA19 LYS 480 HE2 -0.00 0.00 0.01 -0.04 2.99 2.96 2rqcA19 LYS 480 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.93 2rqcA19 ASN 481 H -0.02 -0.01 -0.11 -0.55 8.53 7.84 2rqcA19 ASN 481 HA -0.02 0.08 0.56 -0.75 4.76 4.63 2rqcA19 ASN 481 HB2 -0.02 -0.00 0.06 -0.04 2.88 2.88 2rqcA19 ASN 481 HB3 -0.03 0.00 0.08 -0.04 2.79 2.81 2rqcA19 ASN 481 HD21 -0.03 -0.00 -0.05 -0.04 7.03 6.91 2rqcA19 ASN 481 HD22 -0.02 0.01 -0.09 -0.04 7.74 7.60 2rqcA19 ASP 482 H -0.02 0.09 0.22 -0.55 8.40 8.14 2rqcA19 ASP 482 HA -0.02 0.12 0.53 -0.75 4.63 4.50 2rqcA19 ASP 482 HB2 -0.02 0.09 -0.33 -0.04 2.71 2.41 2rqcA19 ASP 482 HB3 -0.01 0.01 -0.06 -0.04 2.70 2.59 2rqcA19 SER 483 H -0.01 0.12 0.20 -0.55 8.46 8.22 2rqcA19 SER 483 HA -0.01 0.09 0.56 -0.75 4.49 4.38 2rqcA19 SER 483 HB2 -0.01 -0.02 0.12 -0.04 3.95 4.00 2rqcA19 SER 483 HB3 -0.01 0.18 -0.14 -0.04 3.93 3.91 2rqcA19 LYS 484 H -0.01 0.17 0.15 -0.55 8.42 8.18 2rqcA19 LYS 484 HA -0.01 0.10 0.54 -0.75 4.32 4.19 2rqcA19 LYS 484 HB2 -0.01 -0.01 0.12 -0.04 1.87 1.93 2rqcA19 LYS 484 HB3 -0.01 0.02 0.10 -0.04 1.79 1.86 2rqcA19 LYS 484 HG2 -0.01 0.01 -0.04 -0.04 1.46 1.38 2rqcA19 LYS 484 HG3 -0.01 0.01 0.09 -0.04 1.46 1.50 2rqcA19 LYS 484 HD2 -0.01 -0.00 0.02 -0.04 1.69 1.66 2rqcA19 LYS 484 HD3 -0.01 0.00 -0.01 -0.04 1.68 1.63 2rqcA19 LYS 484 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.93 2rqcA19 LYS 484 HE3 -0.01 0.00 0.01 -0.04 2.99 2.96 2rqcA19 SER 485 H -0.01 0.17 -0.07 -0.55 8.46 8.00 2rqcA19 SER 485 HA -0.01 0.07 0.37 -0.75 4.49 4.17 2rqcA19 SER 485 HB2 -0.01 0.12 -0.19 -0.04 3.95 3.84 2rqcA19 SER 485 HB3 -0.00 0.01 -0.14 -0.04 3.93 3.76 2rqcA19 GLY 486 H -0.00 0.05 0.06 -0.55 8.43 7.99 2rqcA19 GLY 486 HA2 -0.01 0.07 0.53 -0.51 4.01 4.10 2rqcA19 GLY 486 HA3 -0.00 0.16 0.39 -0.51 4.01 4.05 2rqcA19 PRO 487 HA -0.00 0.04 0.48 -0.51 4.44 4.44 2rqcA19 PRO 487 HB2 -0.00 0.03 0.06 -0.04 2.28 2.32 2rqcA19 PRO 487 HB3 -0.00 0.03 0.12 -0.04 2.02 2.12 2rqcA19 PRO 487 HG2 -0.00 0.03 0.17 -0.04 2.03 2.19 2rqcA19 PRO 487 HG3 -0.00 0.04 0.11 -0.04 2.03 2.14 2rqcA19 PRO 487 HD2 -0.00 0.12 0.24 -0.04 3.68 4.00 2rqcA19 PRO 487 HD3 -0.00 0.13 0.21 -0.04 3.65 3.94 2rqcA19 SER 488 H -0.00 0.16 0.18 -0.55 8.46 8.25 2rqcA19 SER 488 HA -0.00 -0.00 0.33 -0.75 4.49 4.06 2rqcA19 SER 488 HB2 -0.00 0.17 -0.05 -0.04 3.95 4.03 2rqcA19 SER 488 HB3 -0.00 -0.02 0.12 -0.04 3.93 3.99 2rqcA19 SER 489 H -0.00 0.33 -1.05 -0.55 8.46 7.19 2rqcA19 SER 489 HA -0.00 0.01 0.43 -0.75 4.49 4.18 2rqcA19 SER 489 HB2 -0.00 0.13 -0.22 -0.04 3.95 3.82 2rqcA19 SER 489 HB3 -0.00 0.04 -0.13 -0.04 3.93 3.79 2rqcA19 GLY 490 H -0.00 0.13 0.02 -0.55 8.43 8.02 2rqcA19 GLY 490 HA2 -0.00 0.14 0.34 -0.51 4.01 3.98 2rqcA19 GLY 490 HA3 -0.00 -0.02 0.17 -0.51 4.01 3.65