============================================================================= 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 3.204 -0.967 6.012 -99.200 -91.000 TYR 31 0.840 8.459 -3.778 5.275 -99.200 -91.000 HIS 32 0.900 9.123 -8.633 4.299 -99.200 -91.000 PHE 37 1.000 5.458 -4.755 -7.584 -99.200 -91.000 PHE 46 1.000 -2.722 -5.359 -2.758 -99.200 -91.000 PHE 49 1.000 -7.256 -9.330 -4.480 -99.200 -91.000 PHE 58 1.000 8.300 6.365 1.717 -99.200 -91.000 PHE 69 1.000 7.705 2.045 3.473 -99.200 -91.000 PHE 71 1.000 1.739 3.400 2.870 -99.200 -91.000 TYR 74 0.840 -8.948 -2.304 -2.035 -99.200 -91.000 PHE 90 1.000 1.318 -12.592 -5.419 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rqcA15 GLY 376 HA2 0.00 -0.04 0.19 -0.51 4.01 3.64 2rqcA15 GLY 376 HA3 0.00 -0.04 0.15 -0.51 4.01 3.62 2rqcA15 SER 377 H 0.01 0.22 0.16 -0.55 8.46 8.30 2rqcA15 SER 377 HA 0.00 0.08 0.56 -0.75 4.49 4.38 2rqcA15 SER 377 HB2 0.00 -0.02 0.04 -0.04 3.95 3.93 2rqcA15 SER 377 HB3 0.00 0.17 -0.09 -0.04 3.93 3.97 2rqcA15 SER 378 H 0.01 0.25 0.19 -0.55 8.46 8.36 2rqcA15 SER 378 HA 0.01 0.13 0.83 -0.75 4.49 4.71 2rqcA15 SER 378 HB2 0.01 -0.01 0.03 -0.04 3.95 3.94 2rqcA15 SER 378 HB3 0.01 0.00 0.03 -0.04 3.93 3.93 2rqcA15 GLY 379 H 0.01 0.26 0.23 -0.55 8.43 8.38 2rqcA15 GLY 379 HA2 0.01 0.04 0.36 -0.51 4.01 3.90 2rqcA15 GLY 379 HA3 0.01 0.12 0.53 -0.51 4.01 4.16 2rqcA15 SER 380 H 0.01 0.29 0.22 -0.55 8.46 8.43 2rqcA15 SER 380 HA 0.01 0.09 0.58 -0.75 4.49 4.41 2rqcA15 SER 380 HB2 0.01 -0.04 0.14 -0.04 3.95 4.02 2rqcA15 SER 380 HB3 0.01 0.13 -0.06 -0.04 3.93 3.97 2rqcA15 SER 381 H 0.01 0.17 0.13 -0.55 8.46 8.22 2rqcA15 SER 381 HA 0.01 0.15 0.62 -0.75 4.49 4.51 2rqcA15 SER 381 HB2 0.01 0.01 0.05 -0.04 3.95 3.97 2rqcA15 SER 381 HB3 0.01 0.03 0.16 -0.04 3.93 4.08 2rqcA15 GLY 382 H 0.01 0.13 -0.23 -0.55 8.43 7.79 2rqcA15 GLY 382 HA2 0.01 0.07 0.30 -0.51 4.01 3.87 2rqcA15 GLY 382 HA3 0.01 0.09 0.43 -0.51 4.01 4.02 2rqcA15 LEU 383 H 0.01 0.23 0.16 -0.55 8.37 8.22 2rqcA15 LEU 383 HA 0.01 0.14 0.77 -0.75 4.35 4.52 2rqcA15 LEU 383 HB2 0.01 -0.00 -0.01 -0.04 1.64 1.60 2rqcA15 LEU 383 HB3 0.01 0.05 0.05 -0.04 1.64 1.71 2rqcA15 LEU 383 HG 0.01 -0.07 -0.36 -0.04 1.64 1.17 2rqcA15 LEU 383 HD13 0.01 0.01 -0.05 -0.04 0.93 0.86 2rqcA15 LEU 383 HD23 0.01 0.04 0.02 -0.04 0.89 0.92 2rqcA15 THR 384 H 0.02 0.22 0.18 -0.55 8.28 8.15 2rqcA15 THR 384 HA 0.01 0.16 0.78 -0.75 4.39 4.59 2rqcA15 THR 384 HB 0.03 -0.03 -0.01 -0.04 4.32 4.27 2rqcA15 THR 384 HG23 0.02 0.03 -0.03 -0.04 1.22 1.19 2rqcA15 GLN 385 H 0.01 0.29 0.16 -0.55 8.47 8.39 2rqcA15 GLN 385 HA 0.02 0.09 0.73 -0.75 4.36 4.45 2rqcA15 GLN 385 HB2 0.01 0.02 -0.30 -0.04 2.15 1.84 2rqcA15 GLN 385 HB3 0.01 0.02 -0.06 -0.04 2.02 1.94 2rqcA15 GLN 385 HG2 0.01 0.19 -0.01 -0.04 2.40 2.55 2rqcA15 GLN 385 HG3 0.01 -0.03 0.10 -0.04 2.39 2.42 2rqcA15 GLN 385 HE21 0.00 -0.00 0.01 -0.04 6.97 6.94 2rqcA15 GLN 385 HE22 0.00 -0.02 -0.01 -0.04 7.69 7.62 2rqcA15 GLN 386 H 0.01 0.12 0.14 -0.55 8.47 8.19 2rqcA15 GLN 386 HA 0.01 0.06 0.54 -0.75 4.36 4.22 2rqcA15 GLN 386 HB2 0.00 -0.01 0.12 -0.04 2.15 2.22 2rqcA15 GLN 386 HB3 0.00 0.02 0.02 -0.04 2.02 2.02 2rqcA15 GLN 386 HG2 0.03 -0.06 0.08 -0.04 2.40 2.40 2rqcA15 GLN 386 HG3 0.02 0.11 0.07 -0.04 2.39 2.54 2rqcA15 GLN 386 HE21 0.01 -0.00 0.05 -0.04 6.97 6.98 2rqcA15 GLN 386 HE22 -0.01 -0.03 0.07 -0.04 7.69 7.68 2rqcA15 SER 387 H -0.00 0.24 0.24 -0.55 8.46 8.40 2rqcA15 SER 387 HA -0.00 0.08 0.54 -0.75 4.49 4.35 2rqcA15 SER 387 HB2 -0.00 0.14 -0.32 -0.04 3.95 3.72 2rqcA15 SER 387 HB3 -0.00 0.07 -0.05 -0.04 3.93 3.91 2rqcA15 ILE 388 H -0.01 0.16 0.16 -0.55 8.25 8.01 2rqcA15 ILE 388 HA -0.01 -0.01 0.56 -0.75 4.18 3.96 2rqcA15 ILE 388 HB -0.01 0.04 0.14 -0.04 1.89 2.02 2rqcA15 ILE 388 HG12 -0.01 -0.00 0.03 -0.04 1.49 1.46 2rqcA15 ILE 388 HG13 -0.01 -0.03 0.08 -0.04 1.21 1.21 2rqcA15 ILE 388 HG23 -0.01 0.01 -0.03 -0.04 0.93 0.86 2rqcA15 ILE 388 HD13 -0.01 0.02 0.03 -0.04 0.88 0.87 2rqcA15 GLY 389 H -0.02 0.05 0.23 -0.55 8.43 8.15 2rqcA15 GLY 389 HA2 -0.02 0.10 0.31 -0.51 4.01 3.90 2rqcA15 GLY 389 HA3 -0.01 0.20 0.68 -0.51 4.01 4.36 2rqcA15 ALA 390 H -0.02 0.14 0.01 -0.55 8.40 7.99 2rqcA15 ALA 390 HA -0.02 0.25 0.53 -0.75 4.34 4.35 2rqcA15 ALA 390 HB3 -0.03 0.01 -0.04 -0.04 1.41 1.31 2rqcA15 ALA 391 H -0.02 -0.03 -0.04 -0.55 8.40 7.76 2rqcA15 ALA 391 HA -0.02 0.34 0.84 -0.75 4.34 4.75 2rqcA15 ALA 391 HB3 -0.03 -0.03 -0.08 -0.04 1.41 1.23 2rqcA15 GLY 392 H -0.02 0.16 0.26 -0.55 8.43 8.28 2rqcA15 GLY 392 HA2 -0.03 -0.02 0.36 -0.51 4.01 3.81 2rqcA15 GLY 392 HA3 -0.03 0.12 0.69 -0.51 4.01 4.29 2rqcA15 SER 393 H -0.02 0.16 0.03 -0.55 8.46 8.09 2rqcA15 SER 393 HA -0.02 0.12 0.69 -0.75 4.49 4.52 2rqcA15 SER 393 HB2 -0.02 0.19 -0.24 -0.04 3.95 3.84 2rqcA15 SER 393 HB3 -0.02 0.14 -0.03 -0.04 3.93 3.97 2rqcA15 GLN 394 H -0.02 0.18 0.08 -0.55 8.47 8.16 2rqcA15 GLN 394 HA -0.03 0.14 0.53 -0.75 4.36 4.25 2rqcA15 GLN 394 HB2 -0.06 0.01 0.09 -0.04 2.15 2.15 2rqcA15 GLN 394 HB3 -0.03 0.04 -0.18 -0.04 2.02 1.82 2rqcA15 GLN 394 HG2 -0.03 0.02 -0.08 -0.04 2.40 2.26 2rqcA15 GLN 394 HG3 -0.03 -0.03 -0.12 -0.04 2.39 2.17 2rqcA15 GLN 394 HE21 -0.03 -0.00 -0.03 -0.04 6.97 6.88 2rqcA15 GLN 394 HE22 -0.02 0.02 -0.03 -0.04 7.69 7.61 2rqcA15 LYS 395 H -0.02 0.12 -0.07 -0.55 8.42 7.90 2rqcA15 LYS 395 HA -0.02 0.07 0.55 -0.75 4.32 4.17 2rqcA15 LYS 395 HB2 -0.01 -0.04 0.09 -0.04 1.87 1.86 2rqcA15 LYS 395 HB3 -0.01 0.07 0.07 -0.04 1.79 1.87 2rqcA15 LYS 395 HG2 -0.01 0.06 -0.18 -0.04 1.46 1.30 2rqcA15 LYS 395 HG3 -0.01 0.00 -0.02 -0.04 1.46 1.39 2rqcA15 LYS 395 HD2 -0.00 -0.00 -0.04 -0.04 1.69 1.61 2rqcA15 LYS 395 HD3 -0.01 -0.03 -0.00 -0.04 1.68 1.60 2rqcA15 LYS 395 HE2 -0.01 0.06 0.00 -0.04 2.99 3.00 2rqcA15 LYS 395 HE3 -0.00 -0.02 -0.04 -0.04 2.99 2.89 2rqcA15 GLU 396 H -0.03 0.27 0.22 -0.55 8.60 8.52 2rqcA15 GLU 396 HA -0.01 -0.06 0.25 -0.75 4.29 3.72 2rqcA15 GLU 396 HB2 -0.02 0.01 0.06 -0.04 2.09 2.10 2rqcA15 GLU 396 HB3 -0.02 -0.00 0.01 -0.04 1.99 1.94 2rqcA15 GLU 396 HG2 -0.09 -0.05 -0.03 -0.04 2.34 2.13 2rqcA15 GLU 396 HG3 -0.05 0.13 0.15 -0.04 2.34 2.53 2rqcA15 GLY 397 H 0.02 -0.03 0.07 -0.55 8.43 7.95 2rqcA15 GLY 397 HA2 0.02 0.12 0.40 -0.51 4.01 4.05 2rqcA15 GLY 397 HA3 0.04 0.10 0.27 -0.51 4.01 3.92 2rqcA15 PRO 398 HA 0.03 0.08 0.38 -0.51 4.44 4.41 2rqcA15 PRO 398 HB2 0.04 -0.03 -0.17 -0.04 2.28 2.08 2rqcA15 PRO 398 HB3 0.03 0.03 0.09 -0.04 2.02 2.13 2rqcA15 PRO 398 HG2 0.05 0.09 -0.19 -0.04 2.03 1.94 2rqcA15 PRO 398 HG3 0.03 0.06 0.05 -0.04 2.03 2.13 2rqcA15 PRO 398 HD2 0.06 0.27 0.11 -0.04 3.68 4.08 2rqcA15 PRO 398 HD3 0.04 0.14 0.14 -0.04 3.65 3.93 2rqcA15 GLU 399 H 0.02 0.14 0.15 -0.55 8.60 8.37 2rqcA15 GLU 399 HA 0.03 0.07 0.57 -0.75 4.29 4.19 2rqcA15 GLU 399 HB2 0.01 0.04 0.14 -0.04 2.09 2.25 2rqcA15 GLU 399 HB3 0.02 0.01 0.16 -0.04 1.99 2.13 2rqcA15 GLU 399 HG2 0.01 0.02 0.01 -0.04 2.34 2.34 2rqcA15 GLU 399 HG3 0.02 0.02 -0.13 -0.04 2.34 2.20 2rqcA15 GLY 400 H 0.04 0.19 0.21 -0.55 8.43 8.32 2rqcA15 GLY 400 HA2 0.04 0.05 0.39 -0.51 4.01 3.98 2rqcA15 GLY 400 HA3 0.03 0.12 0.56 -0.51 4.01 4.21 2rqcA15 ALA 401 H 0.06 0.39 -0.69 -0.55 8.40 7.62 2rqcA15 ALA 401 HA 0.11 0.08 0.54 -0.75 4.34 4.32 2rqcA15 ALA 401 HB3 0.10 0.01 -0.25 -0.04 1.41 1.23 2rqcA15 ASN 402 H 0.09 0.05 -0.09 -0.55 8.53 8.03 2rqcA15 ASN 402 HA 0.12 0.18 0.93 -0.75 4.76 5.24 2rqcA15 ASN 402 HB2 0.08 -0.05 0.13 -0.04 2.88 3.00 2rqcA15 ASN 402 HB3 0.13 0.04 -0.02 -0.04 2.79 2.90 2rqcA15 ASN 402 HD21 0.04 -0.05 -0.08 -0.04 7.03 6.89 2rqcA15 ASN 402 HD22 0.03 0.29 -0.14 -0.04 7.74 7.88 2rqcA15 LEU 403 H 0.14 0.72 0.40 -0.55 8.37 9.08 2rqcA15 LEU 403 HA 0.14 0.21 0.93 -0.75 4.35 4.87 2rqcA15 LEU 403 HB2 -0.01 -0.06 0.09 -0.04 1.64 1.63 2rqcA15 LEU 403 HB3 0.04 0.05 -0.06 -0.04 1.64 1.63 2rqcA15 LEU 403 HG 0.27 0.01 -0.12 -0.04 1.64 1.75 2rqcA15 LEU 403 HD13 0.27 0.01 -0.09 -0.04 0.93 1.08 2rqcA15 LEU 403 HD23 0.11 0.03 -0.29 -0.04 0.89 0.70 2rqcA15 PHE 404 H 0.19 0.81 0.27 -0.55 8.34 9.06 2rqcA15 PHE 404 HA -0.27 0.23 0.95 -0.75 4.62 4.77 2rqcA15 PHE 404 HB2 0.01 -0.09 -0.08 -0.04 3.15 2.95 2rqcA15 PHE 404 HB3 -0.02 0.10 -0.11 -0.04 3.06 2.98 2rqcA15 PHE 404 HD2 -0.50 0.00 -0.09 -0.04 7.28 6.65 2rqcA15 PHE 404 HE2 -0.34 -0.04 -0.10 -0.04 7.38 6.87 2rqcA15 PHE 404 HZ -0.19 -0.02 -0.07 -0.04 7.32 7.00 2rqcA15 ILE 405 H -0.61 0.70 0.31 -0.55 8.25 8.10 2rqcA15 ILE 405 HA -0.19 0.34 0.99 -0.75 4.18 4.57 2rqcA15 ILE 405 HB -0.24 -0.15 -0.07 -0.04 1.89 1.40 2rqcA15 ILE 405 HG12 -0.21 0.01 -0.19 -0.04 1.49 1.06 2rqcA15 ILE 405 HG13 -0.04 0.08 -0.20 -0.04 1.21 1.01 2rqcA15 ILE 405 HG23 -0.02 0.02 -0.15 -0.04 0.93 0.74 2rqcA15 ILE 405 HD13 -0.41 -0.04 -0.45 -0.04 0.88 -0.07 2rqcA15 TYR 406 H -0.10 0.74 0.41 -0.55 8.29 8.79 2rqcA15 TYR 406 HA -0.30 0.19 0.99 -0.75 4.56 4.68 2rqcA15 TYR 406 HB2 -0.47 -0.02 -0.14 -0.04 3.06 2.39 2rqcA15 TYR 406 HB3 -0.24 0.01 0.04 -0.04 2.98 2.75 2rqcA15 TYR 406 HD2 -0.87 0.02 -0.01 -0.04 7.15 6.25 2rqcA15 TYR 406 HE2 -0.23 -0.01 0.01 -0.04 6.85 6.57 2rqcA15 HIS 407 H -0.68 0.32 0.30 -0.55 8.41 7.81 2rqcA15 HIS 407 HA -0.06 0.03 0.37 -0.75 4.63 4.22 2rqcA15 HIS 407 HB2 0.05 0.18 0.23 -0.04 3.26 3.68 2rqcA15 HIS 407 HB3 0.03 -0.10 0.18 -0.04 3.20 3.26 2rqcA15 HIS 407 HD2 0.13 0.01 -0.11 -0.04 6.97 6.95 2rqcA15 HIS 407 HE1 0.13 -0.01 0.01 -0.04 7.75 7.84 2rqcA15 LEU 408 H -0.22 0.42 -0.04 -0.55 8.37 7.98 2rqcA15 LEU 408 HA -0.24 0.11 0.47 -0.75 4.35 3.93 2rqcA15 LEU 408 HB2 -0.17 -0.14 -0.27 -0.04 1.64 1.02 2rqcA15 LEU 408 HB3 -0.24 0.01 -0.07 -0.04 1.64 1.29 2rqcA15 LEU 408 HG -0.17 0.03 -0.33 -0.04 1.64 1.12 2rqcA15 LEU 408 HD13 -0.06 -0.04 -0.36 -0.04 0.93 0.43 2rqcA15 LEU 408 HD23 -0.30 0.01 -0.15 -0.04 0.89 0.40 2rqcA15 PRO 409 HA -0.02 0.14 0.50 -0.51 4.44 4.56 2rqcA15 PRO 409 HB2 0.14 -0.14 -0.01 -0.04 2.28 2.23 2rqcA15 PRO 409 HB3 0.05 0.07 0.10 -0.04 2.02 2.19 2rqcA15 PRO 409 HG2 -0.08 0.03 0.04 -0.04 2.03 1.98 2rqcA15 PRO 409 HG3 -0.07 0.17 0.09 -0.04 2.03 2.17 2rqcA15 PRO 409 HD2 -0.81 0.02 0.16 -0.04 3.68 3.00 2rqcA15 PRO 409 HD3 -0.36 0.25 0.17 -0.04 3.65 3.67 2rqcA15 GLN 410 H 0.02 0.21 0.16 -0.55 8.47 8.31 2rqcA15 GLN 410 HA -0.00 0.17 0.48 -0.75 4.36 4.26 2rqcA15 GLN 410 HB2 0.02 -0.00 0.12 -0.04 2.15 2.25 2rqcA15 GLN 410 HB3 0.01 -0.02 0.19 -0.04 2.02 2.16 2rqcA15 GLN 410 HG2 -0.00 0.15 0.06 -0.04 2.40 2.57 2rqcA15 GLN 410 HG3 0.01 -0.01 0.06 -0.04 2.39 2.41 2rqcA15 GLN 410 HE21 0.02 0.03 -0.00 -0.04 6.97 6.98 2rqcA15 GLN 410 HE22 0.02 -0.01 0.01 -0.04 7.69 7.67 2rqcA15 GLU 411 H 0.08 0.02 -0.48 -0.55 8.60 7.68 2rqcA15 GLU 411 HA 0.03 0.21 0.77 -0.75 4.29 4.55 2rqcA15 GLU 411 HB2 0.03 0.04 0.11 -0.04 2.09 2.23 2rqcA15 GLU 411 HB3 0.04 0.02 -0.07 -0.04 1.99 1.94 2rqcA15 GLU 411 HG2 0.08 -0.09 -0.04 -0.04 2.34 2.24 2rqcA15 GLU 411 HG3 0.11 0.01 -0.19 -0.04 2.34 2.23 2rqcA15 PHE 412 H 0.19 0.27 -0.22 -0.55 8.34 8.04 2rqcA15 PHE 412 HA -0.00 0.02 0.44 -0.75 4.62 4.32 2rqcA15 PHE 412 HB2 -0.01 0.09 0.07 -0.04 3.15 3.26 2rqcA15 PHE 412 HB3 -0.03 -0.01 -0.07 -0.04 3.06 2.92 2rqcA15 PHE 412 HD2 0.01 -0.03 -0.12 -0.04 7.28 7.10 2rqcA15 PHE 412 HE2 0.05 0.04 -0.20 -0.04 7.38 7.22 2rqcA15 PHE 412 HZ 0.04 0.11 -0.13 -0.04 7.32 7.30 2rqcA15 GLY 413 H -0.37 0.09 0.19 -0.55 8.43 7.80 2rqcA15 GLY 413 HA2 -0.05 0.25 0.74 -0.51 4.01 4.43 2rqcA15 GLY 413 HA3 -0.12 0.04 0.34 -0.51 4.01 3.76 2rqcA15 ASP 414 H -0.05 0.27 0.21 -0.55 8.40 8.28 2rqcA15 ASP 414 HA -0.01 0.06 0.32 -0.75 4.63 4.25 2rqcA15 ASP 414 HB2 -0.04 0.01 0.23 -0.04 2.71 2.87 2rqcA15 ASP 414 HB3 -0.02 0.17 0.29 -0.04 2.70 3.10 2rqcA15 GLN 415 H -0.08 0.10 -0.14 -0.55 8.47 7.80 2rqcA15 GLN 415 HA -0.05 0.12 0.53 -0.75 4.36 4.21 2rqcA15 GLN 415 HB2 -0.05 0.01 0.07 -0.04 2.15 2.14 2rqcA15 GLN 415 HB3 -0.08 0.03 0.04 -0.04 2.02 1.97 2rqcA15 GLN 415 HG2 -0.06 0.03 -0.06 -0.04 2.40 2.28 2rqcA15 GLN 415 HG3 -0.04 -0.01 0.07 -0.04 2.39 2.37 2rqcA15 GLN 415 HE21 -0.03 -0.00 -0.00 -0.04 6.97 6.90 2rqcA15 GLN 415 HE22 -0.03 0.04 -0.00 -0.04 7.69 7.66 2rqcA15 ASP 416 H -0.24 0.10 -0.30 -0.55 8.40 7.42 2rqcA15 ASP 416 HA -0.22 0.13 0.45 -0.75 4.63 4.24 2rqcA15 ASP 416 HB2 -1.34 0.05 0.12 -0.04 2.71 1.50 2rqcA15 ASP 416 HB3 -1.29 0.09 0.04 -0.04 2.70 1.49 2rqcA15 LEU 417 H -0.11 0.34 -0.21 -0.55 8.37 7.85 2rqcA15 LEU 417 HA 0.38 0.11 0.39 -0.75 4.35 4.47 2rqcA15 LEU 417 HB2 0.21 -0.00 -0.09 -0.04 1.64 1.72 2rqcA15 LEU 417 HB3 0.06 0.07 -0.08 -0.04 1.64 1.65 2rqcA15 LEU 417 HG -0.02 0.02 -0.18 -0.04 1.64 1.43 2rqcA15 LEU 417 HD13 0.19 0.00 -0.14 -0.04 0.93 0.95 2rqcA15 LEU 417 HD23 -0.02 -0.03 -0.19 -0.04 0.89 0.61 2rqcA15 LEU 418 H 0.01 0.24 -0.34 -0.55 8.37 7.74 2rqcA15 LEU 418 HA 0.06 0.06 0.42 -0.75 4.35 4.14 2rqcA15 LEU 418 HB2 -0.01 0.06 0.07 -0.04 1.64 1.72 2rqcA15 LEU 418 HB3 -0.01 0.05 0.18 -0.04 1.64 1.82 2rqcA15 LEU 418 HG 0.00 0.04 -0.19 -0.04 1.64 1.45 2rqcA15 LEU 418 HD13 -0.01 0.00 -0.07 -0.04 0.93 0.81 2rqcA15 LEU 418 HD23 -0.02 -0.02 -0.00 -0.04 0.89 0.81 2rqcA15 GLN 419 H 0.00 0.56 -0.09 -0.55 8.47 8.40 2rqcA15 GLN 419 HA -0.00 0.02 0.34 -0.75 4.36 3.97 2rqcA15 GLN 419 HB2 -0.02 0.05 0.13 -0.04 2.15 2.27 2rqcA15 GLN 419 HB3 -0.01 0.01 0.05 -0.04 2.02 2.02 2rqcA15 GLN 419 HG2 -0.03 0.04 0.08 -0.04 2.40 2.44 2rqcA15 GLN 419 HG3 -0.03 -0.05 0.00 -0.04 2.39 2.27 2rqcA15 GLN 419 HE21 -0.02 -0.00 -0.01 -0.04 6.97 6.91 2rqcA15 GLN 419 HE22 -0.02 0.00 -0.01 -0.04 7.69 7.63 2rqcA15 MET 420 H 0.11 0.21 -0.55 -0.55 8.47 7.69 2rqcA15 MET 420 HA -0.04 0.07 0.52 -0.75 4.52 4.31 2rqcA15 MET 420 HB2 0.16 0.01 0.05 -0.04 2.15 2.33 2rqcA15 MET 420 HB3 0.32 0.07 0.09 -0.04 2.03 2.47 2rqcA15 MET 420 HG2 -0.45 0.03 -0.24 -0.04 2.63 1.93 2rqcA15 MET 420 HG3 -0.39 -0.00 -0.01 -0.04 2.56 2.12 2rqcA15 MET 420 HE3 -0.06 -0.01 -0.09 -0.04 2.10 1.91 2rqcA15 PHE 421 H 0.31 0.36 -0.12 -0.55 8.34 8.34 2rqcA15 PHE 421 HA 0.35 0.13 0.54 -0.75 4.62 4.88 2rqcA15 PHE 421 HB2 0.07 0.10 0.06 -0.04 3.15 3.35 2rqcA15 PHE 421 HB3 0.22 -0.06 -0.01 -0.04 3.06 3.17 2rqcA15 PHE 421 HD2 0.24 0.06 -0.07 -0.04 7.28 7.46 2rqcA15 PHE 421 HE2 0.02 -0.03 -0.17 -0.04 7.38 7.16 2rqcA15 PHE 421 HZ -0.02 -0.00 -0.17 -0.04 7.32 7.09 2rqcA15 MET 422 H 0.07 0.46 -0.07 -0.55 8.47 8.39 2rqcA15 MET 422 HA 0.04 -0.04 0.39 -0.75 4.52 4.15 2rqcA15 MET 422 HB2 -0.04 0.16 0.02 -0.04 2.15 2.24 2rqcA15 MET 422 HB3 -0.04 -0.05 -0.09 -0.04 2.03 1.80 2rqcA15 MET 422 HG2 0.01 0.03 -0.03 -0.04 2.63 2.60 2rqcA15 MET 422 HG3 -0.01 -0.06 -0.11 -0.04 2.56 2.35 2rqcA15 MET 422 HE3 -0.01 -0.02 -0.08 -0.04 2.10 1.94 2rqcA15 PRO 423 HA -0.16 0.05 0.26 -0.51 4.44 4.08 2rqcA15 PRO 423 HB2 -0.40 0.02 0.03 -0.04 2.28 1.88 2rqcA15 PRO 423 HB3 -0.25 -0.02 0.04 -0.04 2.02 1.75 2rqcA15 PRO 423 HG2 -1.73 0.06 -0.08 -0.04 2.03 0.23 2rqcA15 PRO 423 HG3 -0.47 0.05 -0.02 -0.04 2.03 1.55 2rqcA15 PRO 423 HD2 -0.45 0.14 -0.51 -0.04 3.68 2.81 2rqcA15 PRO 423 HD3 -0.24 0.12 -0.08 -0.04 3.65 3.41 2rqcA15 PHE 424 H -0.21 0.39 -0.39 -0.55 8.34 7.58 2rqcA15 PHE 424 HA 0.01 0.11 0.51 -0.75 4.62 4.50 2rqcA15 PHE 424 HB2 0.15 0.08 -0.01 -0.04 3.15 3.33 2rqcA15 PHE 424 HB3 -0.05 -0.04 0.03 -0.04 3.06 2.96 2rqcA15 PHE 424 HD2 0.00 0.01 -0.07 -0.04 7.28 7.18 2rqcA15 PHE 424 HE2 -0.27 0.05 -0.05 -0.04 7.38 7.07 2rqcA15 PHE 424 HZ -0.15 0.03 -0.06 -0.04 7.32 7.09 2rqcA15 GLY 425 H 0.19 0.37 -0.15 -0.55 8.43 8.30 2rqcA15 GLY 425 HA2 0.12 0.02 0.19 -0.51 4.01 3.83 2rqcA15 GLY 425 HA3 0.15 0.02 0.69 -0.51 4.01 4.36 2rqcA15 ASN 426 H 0.18 0.08 0.12 -0.55 8.53 8.37 2rqcA15 ASN 426 HA 0.10 0.10 0.48 -0.75 4.76 4.69 2rqcA15 ASN 426 HB2 0.08 0.04 0.05 -0.04 2.88 3.01 2rqcA15 ASN 426 HB3 0.11 -0.09 0.13 -0.04 2.79 2.89 2rqcA15 ASN 426 HD21 0.06 -0.11 -0.32 -0.04 7.03 6.61 2rqcA15 ASN 426 HD22 0.03 0.07 -0.24 -0.04 7.74 7.56 2rqcA15 VAL 427 H 0.03 0.18 0.18 -0.55 8.24 8.07 2rqcA15 VAL 427 HA -0.23 0.13 0.66 -0.75 4.13 3.94 2rqcA15 VAL 427 HB -0.06 -0.05 0.06 -0.04 2.12 2.02 2rqcA15 VAL 427 HG13 -0.16 -0.01 -0.24 -0.04 0.97 0.51 2rqcA15 VAL 427 HG23 -0.25 0.05 -0.20 -0.04 0.95 0.51 2rqcA15 VAL 428 H -0.08 0.78 0.38 -0.55 8.24 8.76 2rqcA15 VAL 428 HA -0.01 0.06 0.59 -0.75 4.13 4.02 2rqcA15 VAL 428 HB -0.01 0.04 -0.03 -0.04 2.12 2.08 2rqcA15 VAL 428 HG13 -0.00 0.00 -0.11 -0.04 0.97 0.82 2rqcA15 VAL 428 HG23 0.02 -0.03 -0.25 -0.04 0.95 0.65 2rqcA15 SER 429 H -0.07 0.30 0.23 -0.55 8.46 8.37 2rqcA15 SER 429 HA -0.03 0.15 0.49 -0.75 4.49 4.34 2rqcA15 SER 429 HB2 -0.02 0.09 -0.17 -0.04 3.95 3.81 2rqcA15 SER 429 HB3 -0.02 0.10 -0.12 -0.04 3.93 3.85 2rqcA15 ALA 430 H -0.02 0.75 0.25 -0.55 8.40 8.83 2rqcA15 ALA 430 HA -0.02 0.19 0.79 -0.75 4.34 4.54 2rqcA15 ALA 430 HB3 -0.04 -0.01 -0.10 -0.04 1.41 1.21 2rqcA15 LYS 431 H 0.06 0.71 0.34 -0.55 8.42 8.99 2rqcA15 LYS 431 HA 0.03 -0.06 0.92 -0.75 4.32 4.46 2rqcA15 LYS 431 HB2 0.04 0.28 -0.22 -0.04 1.87 1.93 2rqcA15 LYS 431 HB3 0.15 -0.03 -0.03 -0.04 1.79 1.85 2rqcA15 LYS 431 HG2 0.11 -0.00 -0.32 -0.04 1.46 1.20 2rqcA15 LYS 431 HG3 0.02 -0.10 0.09 -0.04 1.46 1.43 2rqcA15 LYS 431 HD2 -0.00 0.09 -0.21 -0.04 1.69 1.53 2rqcA15 LYS 431 HD3 0.03 -0.01 -0.13 -0.04 1.68 1.52 2rqcA15 LYS 431 HE2 -0.05 0.02 -0.10 -0.04 2.99 2.82 2rqcA15 LYS 431 HE3 -0.07 -0.00 -0.06 -0.04 2.99 2.82 2rqcA15 VAL 432 H 0.03 0.11 0.16 -0.55 8.24 7.99 2rqcA15 VAL 432 HA 0.05 0.14 0.91 -0.75 4.13 4.47 2rqcA15 VAL 432 HB 0.02 -0.05 -0.07 -0.04 2.12 1.98 2rqcA15 VAL 432 HG13 0.01 0.04 -0.19 -0.04 0.97 0.80 2rqcA15 VAL 432 HG23 0.15 -0.02 -0.39 -0.04 0.95 0.64 2rqcA15 PHE 433 H -0.05 0.68 0.34 -0.55 8.34 8.76 2rqcA15 PHE 433 HA -0.08 0.06 0.52 -0.75 4.62 4.36 2rqcA15 PHE 433 HB2 -0.20 0.01 0.02 -0.04 3.15 2.94 2rqcA15 PHE 433 HB3 -1.32 -0.03 0.15 -0.04 3.06 1.82 2rqcA15 PHE 433 HD2 -0.05 -0.07 -0.18 -0.04 7.28 6.94 2rqcA15 PHE 433 HE2 0.10 0.00 -0.07 -0.04 7.38 7.38 2rqcA15 PHE 433 HZ 0.12 0.01 -0.03 -0.04 7.32 7.38 2rqcA15 ILE 434 H -0.41 0.20 0.22 -0.55 8.25 7.72 2rqcA15 ILE 434 HA -0.10 0.16 0.75 -0.75 4.18 4.23 2rqcA15 ILE 434 HB -0.17 -0.00 0.06 -0.04 1.89 1.74 2rqcA15 ILE 434 HG12 -0.12 0.12 0.04 -0.04 1.49 1.50 2rqcA15 ILE 434 HG13 -0.08 -0.01 -0.03 -0.04 1.21 1.05 2rqcA15 ILE 434 HG23 -0.07 -0.04 -0.29 -0.04 0.93 0.48 2rqcA15 ILE 434 HD13 -0.05 -0.01 -0.31 -0.04 0.88 0.47 2rqcA15 ASP 435 H -0.04 0.77 0.26 -0.55 8.40 8.84 2rqcA15 ASP 435 HA 0.08 0.12 0.26 -0.75 4.63 4.33 2rqcA15 ASP 435 HB2 0.04 0.15 0.09 -0.04 2.71 2.94 2rqcA15 ASP 435 HB3 0.01 -0.24 0.16 -0.04 2.70 2.59 2rqcA15 LYS 436 H -0.05 0.07 -0.21 -0.55 8.42 7.67 2rqcA15 LYS 436 HA -0.05 0.02 0.26 -0.75 4.32 3.80 2rqcA15 LYS 436 HB2 -0.05 -0.00 0.10 -0.04 1.87 1.87 2rqcA15 LYS 436 HB3 -0.09 0.09 -0.19 -0.04 1.79 1.56 2rqcA15 LYS 436 HG2 -0.01 0.17 0.23 -0.04 1.46 1.81 2rqcA15 LYS 436 HG3 -0.02 -0.03 -0.09 -0.04 1.46 1.28 2rqcA15 LYS 436 HD2 -0.00 -0.01 0.01 -0.04 1.69 1.64 2rqcA15 LYS 436 HD3 -0.03 -0.03 0.01 -0.04 1.68 1.58 2rqcA15 LYS 436 HE2 -0.02 -0.03 -0.00 -0.04 2.99 2.89 2rqcA15 LYS 436 HE3 -0.09 -0.02 -0.04 -0.04 2.99 2.80 2rqcA15 GLN 437 H 0.00 0.14 -0.53 -0.55 8.47 7.54 2rqcA15 GLN 437 HA 0.00 0.21 0.66 -0.75 4.36 4.47 2rqcA15 GLN 437 HB2 0.02 -0.06 0.03 -0.04 2.15 2.10 2rqcA15 GLN 437 HB3 0.01 0.05 0.05 -0.04 2.02 2.09 2rqcA15 GLN 437 HG2 0.02 0.04 -0.01 -0.04 2.40 2.40 2rqcA15 GLN 437 HG3 0.02 0.08 -0.01 -0.04 2.39 2.44 2rqcA15 GLN 437 HE21 0.05 -0.06 0.01 -0.04 6.97 6.93 2rqcA15 GLN 437 HE22 0.05 0.01 0.01 -0.04 7.69 7.72 2rqcA15 THR 438 H 0.01 -0.04 0.02 -0.55 8.28 7.71 2rqcA15 THR 438 HA 0.00 0.26 0.69 -0.75 4.39 4.59 2rqcA15 THR 438 HB 0.01 0.08 0.09 -0.04 4.32 4.46 2rqcA15 THR 438 HG23 0.02 0.03 -0.06 -0.04 1.22 1.16 2rqcA15 ASN 439 H -0.01 -0.05 -0.19 -0.55 8.53 7.73 2rqcA15 ASN 439 HA -0.03 -0.04 0.23 -0.75 4.76 4.16 2rqcA15 ASN 439 HB2 -0.02 0.03 -0.18 -0.04 2.88 2.67 2rqcA15 ASN 439 HB3 -0.01 0.18 0.15 -0.04 2.79 3.07 2rqcA15 ASN 439 HD21 -0.03 -0.00 0.02 -0.04 7.03 6.97 2rqcA15 ASN 439 HD22 -0.03 -0.01 0.03 -0.04 7.74 7.69 2rqcA15 LEU 440 H -0.01 -0.13 -0.42 -0.55 8.37 7.27 2rqcA15 LEU 440 HA -0.00 0.26 0.74 -0.75 4.35 4.60 2rqcA15 LEU 440 HB2 0.01 -0.12 0.01 -0.04 1.64 1.49 2rqcA15 LEU 440 HB3 0.01 0.14 0.15 -0.04 1.64 1.89 2rqcA15 LEU 440 HG 0.00 0.08 -0.12 -0.04 1.64 1.57 2rqcA15 LEU 440 HD13 0.01 -0.01 0.01 -0.04 0.93 0.89 2rqcA15 LEU 440 HD23 0.01 0.01 -0.06 -0.04 0.89 0.81 2rqcA15 SER 441 H -0.00 0.73 0.27 -0.55 8.46 8.91 2rqcA15 SER 441 HA -0.05 0.15 0.70 -0.75 4.49 4.54 2rqcA15 SER 441 HB2 0.00 0.15 -0.02 -0.04 3.95 4.04 2rqcA15 SER 441 HB3 0.01 -0.06 0.05 -0.04 3.93 3.89 2rqcA15 LYS 442 H -0.11 0.71 0.33 -0.55 8.42 8.80 2rqcA15 LYS 442 HA 0.01 0.13 0.60 -0.75 4.32 4.30 2rqcA15 LYS 442 HB2 -0.34 0.04 0.11 -0.04 1.87 1.64 2rqcA15 LYS 442 HB3 0.15 0.01 0.19 -0.04 1.79 2.10 2rqcA15 LYS 442 HG2 0.10 -0.01 -0.02 -0.04 1.46 1.49 2rqcA15 LYS 442 HG3 0.16 -0.01 -0.09 -0.04 1.46 1.48 2rqcA15 LYS 442 HD2 0.32 0.01 -0.02 -0.04 1.69 1.95 2rqcA15 LYS 442 HD3 0.33 0.01 -0.04 -0.04 1.68 1.95 2rqcA15 LYS 442 HE2 0.23 0.01 0.01 -0.04 2.99 3.20 2rqcA15 LYS 442 HE3 0.19 0.01 0.05 -0.04 2.99 3.20 2rqcA15 CYS 443 H -0.12 0.07 -0.73 -0.55 8.50 7.17 2rqcA15 CYS 443 HA -0.17 0.13 0.09 -0.75 4.58 3.88 2rqcA15 CYS 443 HB2 -0.28 0.17 0.02 -0.04 2.97 2.84 2rqcA15 CYS 443 HB3 -0.26 -0.14 0.19 -0.04 2.97 2.71 2rqcA15 PHE 444 H -0.34 0.09 -0.28 -0.55 8.34 7.26 2rqcA15 PHE 444 HA -0.52 0.27 0.95 -0.75 4.62 4.57 2rqcA15 PHE 444 HB2 -0.51 0.14 0.20 -0.04 3.15 2.94 2rqcA15 PHE 444 HB3 -0.77 0.00 -0.08 -0.04 3.06 2.17 2rqcA15 PHE 444 HD2 -0.15 0.14 -0.13 -0.04 7.28 7.09 2rqcA15 PHE 444 HE2 -0.08 0.00 -0.04 -0.04 7.38 7.22 2rqcA15 PHE 444 HZ -1.18 0.00 -0.04 -0.04 7.32 6.06 2rqcA15 GLY 445 H -0.37 0.75 0.40 -0.55 8.43 8.66 2rqcA15 GLY 445 HA2 0.02 0.02 0.77 -0.51 4.01 4.30 2rqcA15 GLY 445 HA3 -0.08 0.01 0.41 -0.51 4.01 3.84 2rqcA15 PHE 446 H 0.14 0.73 0.42 -0.55 8.34 9.07 2rqcA15 PHE 446 HA 0.02 0.31 0.99 -0.75 4.62 5.20 2rqcA15 PHE 446 HB2 0.06 -0.07 0.01 -0.04 3.15 3.11 2rqcA15 PHE 446 HB3 0.06 0.04 -0.00 -0.04 3.06 3.12 2rqcA15 PHE 446 HD2 0.19 0.04 -0.10 -0.04 7.28 7.38 2rqcA15 PHE 446 HE2 0.32 -0.03 -0.11 -0.04 7.38 7.53 2rqcA15 PHE 446 HZ 0.25 -0.02 -0.10 -0.04 7.32 7.42 2rqcA15 VAL 447 H 0.07 0.58 0.27 -0.55 8.24 8.60 2rqcA15 VAL 447 HA -0.09 0.17 0.86 -0.75 4.13 4.32 2rqcA15 VAL 447 HB -0.34 -0.03 0.02 -0.04 2.12 1.73 2rqcA15 VAL 447 HG13 -0.40 0.01 -0.19 -0.04 0.97 0.35 2rqcA15 VAL 447 HG23 -0.54 -0.02 -0.24 -0.04 0.95 0.11 2rqcA15 SER 448 H -0.10 0.78 0.31 -0.55 8.46 8.90 2rqcA15 SER 448 HA 0.04 0.16 0.95 -0.75 4.49 4.88 2rqcA15 SER 448 HB2 -0.03 -0.04 0.20 -0.04 3.95 4.04 2rqcA15 SER 448 HB3 0.01 0.06 0.07 -0.04 3.93 4.02 2rqcA15 TYR 449 H 0.20 0.71 0.31 -0.55 8.29 8.96 2rqcA15 TYR 449 HA 0.05 0.19 0.89 -0.75 4.56 4.94 2rqcA15 TYR 449 HB2 0.06 0.14 0.21 -0.04 3.06 3.42 2rqcA15 TYR 449 HB3 0.06 -0.16 0.18 -0.04 2.98 3.02 2rqcA15 TYR 449 HD2 0.08 0.06 -0.25 -0.04 7.15 7.00 2rqcA15 TYR 449 HE2 0.18 0.05 -0.31 -0.04 6.85 6.74 2rqcA15 ASP 450 H 0.20 0.59 0.29 -0.55 8.40 8.93 2rqcA15 ASP 450 HA 0.07 0.11 0.55 -0.75 4.63 4.61 2rqcA15 ASP 450 HB2 0.07 0.03 0.02 -0.04 2.71 2.79 2rqcA15 ASP 450 HB3 0.09 -0.05 0.11 -0.04 2.70 2.81 2rqcA15 ASN 451 H 0.16 0.13 -0.18 -0.55 8.53 8.09 2rqcA15 ASN 451 HA 0.06 0.21 0.59 -0.75 4.76 4.86 2rqcA15 ASN 451 HB2 0.03 0.05 0.12 -0.04 2.88 3.04 2rqcA15 ASN 451 HB3 0.05 0.14 -0.27 -0.04 2.79 2.67 2rqcA15 ASN 451 HD21 0.07 0.05 -0.07 -0.04 7.03 7.04 2rqcA15 ASN 451 HD22 0.05 0.00 0.04 -0.04 7.74 7.79 2rqcA15 PRO 452 HA 0.04 0.21 0.21 -0.51 4.44 4.38 2rqcA15 PRO 452 HB2 0.02 0.05 0.00 -0.04 2.28 2.30 2rqcA15 PRO 452 HB3 0.03 0.06 -0.17 -0.04 2.02 1.90 2rqcA15 PRO 452 HG2 0.01 0.02 0.04 -0.04 2.03 2.07 2rqcA15 PRO 452 HG3 0.02 0.12 0.06 -0.04 2.03 2.18 2rqcA15 PRO 452 HD2 0.02 0.09 0.21 -0.04 3.68 3.96 2rqcA15 PRO 452 HD3 0.03 0.19 0.15 -0.04 3.65 3.99 2rqcA15 VAL 453 H -0.00 0.11 -0.15 -0.55 8.24 7.65 2rqcA15 VAL 453 HA -0.03 0.13 0.47 -0.75 4.13 3.95 2rqcA15 VAL 453 HB -0.01 -0.02 0.07 -0.04 2.12 2.12 2rqcA15 VAL 453 HG13 -0.01 0.03 -0.02 -0.04 0.97 0.92 2rqcA15 VAL 453 HG23 0.00 0.02 0.03 -0.04 0.95 0.95 2rqcA15 SER 454 H -0.07 0.03 -0.14 -0.55 8.46 7.74 2rqcA15 SER 454 HA -0.16 0.24 0.50 -0.75 4.49 4.32 2rqcA15 SER 454 HB2 -0.22 -0.01 0.09 -0.04 3.95 3.76 2rqcA15 SER 454 HB3 -0.42 0.13 -0.04 -0.04 3.93 3.56 2rqcA15 ALA 455 H -0.23 0.16 -0.25 -0.55 8.40 7.53 2rqcA15 ALA 455 HA -0.25 0.05 0.37 -0.75 4.34 3.75 2rqcA15 ALA 455 HB3 0.10 0.07 0.06 -0.04 1.41 1.60 2rqcA15 GLN 456 H -0.06 0.55 -0.06 -0.55 8.47 8.36 2rqcA15 GLN 456 HA -0.02 -0.01 0.43 -0.75 4.36 4.00 2rqcA15 GLN 456 HB2 -0.04 0.07 0.23 -0.04 2.15 2.37 2rqcA15 GLN 456 HB3 -0.03 -0.02 0.02 -0.04 2.02 1.95 2rqcA15 GLN 456 HG2 -0.00 0.13 0.13 -0.04 2.40 2.62 2rqcA15 GLN 456 HG3 -0.01 -0.05 0.04 -0.04 2.39 2.33 2rqcA15 GLN 456 HE21 0.01 0.01 0.04 -0.04 6.97 6.99 2rqcA15 GLN 456 HE22 0.01 -0.03 0.03 -0.04 7.69 7.67 2rqcA15 ALA 457 H -0.10 0.58 -0.15 -0.55 8.40 8.19 2rqcA15 ALA 457 HA -0.08 -0.00 0.46 -0.75 4.34 3.96 2rqcA15 ALA 457 HB3 -0.04 0.04 0.13 -0.04 1.41 1.49 2rqcA15 ALA 458 H -0.19 0.45 -0.28 -0.55 8.40 7.84 2rqcA15 ALA 458 HA -1.00 0.05 0.45 -0.75 4.34 3.08 2rqcA15 ALA 458 HB3 0.14 0.02 0.06 -0.04 1.41 1.59 2rqcA15 ILE 459 H -0.06 0.53 -0.11 -0.55 8.25 8.07 2rqcA15 ILE 459 HA 0.02 -0.03 0.39 -0.75 4.18 3.81 2rqcA15 ILE 459 HB -0.02 0.14 0.16 -0.04 1.89 2.13 2rqcA15 ILE 459 HG12 0.07 -0.07 -0.23 -0.04 1.49 1.22 2rqcA15 ILE 459 HG13 0.05 0.19 -0.06 -0.04 1.21 1.35 2rqcA15 ILE 459 HG23 0.01 0.02 -0.08 -0.04 0.93 0.84 2rqcA15 ILE 459 HD13 0.04 -0.03 -0.11 -0.04 0.88 0.74 2rqcA15 GLN 460 H -0.09 0.49 -0.16 -0.55 8.47 8.16 2rqcA15 GLN 460 HA -0.05 0.00 0.35 -0.75 4.36 3.91 2rqcA15 GLN 460 HB2 -0.08 0.13 0.15 -0.04 2.15 2.31 2rqcA15 GLN 460 HB3 -0.05 -0.04 0.07 -0.04 2.02 1.96 2rqcA15 GLN 460 HG2 -0.03 -0.05 0.05 -0.04 2.40 2.33 2rqcA15 GLN 460 HG3 -0.04 0.02 0.07 -0.04 2.39 2.41 2rqcA15 GLN 460 HE21 -0.04 0.34 -0.44 -0.04 6.97 6.78 2rqcA15 GLN 460 HE22 -0.03 -0.09 -0.13 -0.04 7.69 7.40 2rqcA15 SER 461 H -0.28 0.22 -0.50 -0.55 8.46 7.35 2rqcA15 SER 461 HA -0.10 0.08 0.67 -0.75 4.49 4.39 2rqcA15 SER 461 HB2 -1.12 0.03 0.10 -0.04 3.95 2.91 2rqcA15 SER 461 HB3 -0.26 -0.07 0.05 -0.04 3.93 3.61 2rqcA15 MET 462 H -0.22 0.42 -0.01 -0.55 8.47 8.11 2rqcA15 MET 462 HA -0.06 0.11 0.63 -0.75 4.52 4.44 2rqcA15 MET 462 HB2 -0.13 0.09 -0.00 -0.04 2.15 2.06 2rqcA15 MET 462 HB3 -0.19 -0.12 -0.01 -0.04 2.03 1.67 2rqcA15 MET 462 HG2 -0.77 0.04 -0.12 -0.04 2.63 1.73 2rqcA15 MET 462 HG3 -1.14 -0.08 -0.11 -0.04 2.56 1.19 2rqcA15 MET 462 HE3 -0.94 -0.04 -0.05 -0.04 2.10 1.03 2rqcA15 ASN 463 H -0.02 0.41 0.06 -0.55 8.53 8.43 2rqcA15 ASN 463 HA 0.05 -0.02 0.61 -0.75 4.76 4.65 2rqcA15 ASN 463 HB2 0.03 -0.07 0.15 -0.04 2.88 2.95 2rqcA15 ASN 463 HB3 0.02 0.10 0.21 -0.04 2.79 3.08 2rqcA15 ASN 463 HD21 -0.02 0.50 0.19 -0.04 7.03 7.66 2rqcA15 ASN 463 HD22 -0.01 -0.01 0.02 -0.04 7.74 7.70 2rqcA15 GLY 464 H 0.06 0.62 0.32 -0.55 8.43 8.89 2rqcA15 GLY 464 HA2 0.03 -0.03 0.27 -0.51 4.01 3.77 2rqcA15 GLY 464 HA3 0.02 0.05 0.44 -0.51 4.01 4.02 2rqcA15 PHE 465 H 0.18 0.40 -0.26 -0.55 8.34 8.10 2rqcA15 PHE 465 HA -0.01 0.03 0.42 -0.75 4.62 4.30 2rqcA15 PHE 465 HB2 -0.03 0.13 0.08 -0.04 3.15 3.30 2rqcA15 PHE 465 HB3 -0.01 -0.07 0.13 -0.04 3.06 3.07 2rqcA15 PHE 465 HD2 -0.01 -0.02 -0.17 -0.04 7.28 7.04 2rqcA15 PHE 465 HE2 0.01 -0.06 -0.05 -0.04 7.38 7.25 2rqcA15 PHE 465 HZ 0.03 -0.06 -0.01 -0.04 7.32 7.24 2rqcA15 GLN 466 H -0.45 0.13 0.23 -0.55 8.47 7.84 2rqcA15 GLN 466 HA -0.09 0.27 0.77 -0.75 4.36 4.56 2rqcA15 GLN 466 HB2 -0.15 0.08 0.15 -0.04 2.15 2.18 2rqcA15 GLN 466 HB3 -0.23 -0.05 0.13 -0.04 2.02 1.83 2rqcA15 GLN 466 HG2 -0.07 0.08 -0.06 -0.04 2.40 2.31 2rqcA15 GLN 466 HG3 -0.08 -0.01 -0.04 -0.04 2.39 2.22 2rqcA15 GLN 466 HE21 -0.04 0.02 -0.25 -0.04 6.97 6.65 2rqcA15 GLN 466 HE22 -0.04 0.28 -0.51 -0.04 7.69 7.38 2rqcA15 ILE 467 H -0.03 0.69 0.19 -0.55 8.25 8.54 2rqcA15 ILE 467 HA 0.00 0.18 0.86 -0.75 4.18 4.46 2rqcA15 ILE 467 HB 0.26 0.09 -0.27 -0.04 1.89 1.93 2rqcA15 ILE 467 HG12 -0.01 -0.08 0.03 -0.04 1.49 1.39 2rqcA15 ILE 467 HG13 0.15 0.04 0.02 -0.04 1.21 1.38 2rqcA15 ILE 467 HG23 -0.01 0.01 -0.00 -0.04 0.93 0.89 2rqcA15 ILE 467 HD13 -0.19 -0.00 -0.04 -0.04 0.88 0.61 2rqcA15 GLY 468 H -0.05 0.27 -0.14 -0.55 8.43 7.97 2rqcA15 GLY 468 HA2 -0.01 0.05 0.37 -0.51 4.01 3.91 2rqcA15 GLY 468 HA3 0.00 0.08 0.43 -0.51 4.01 4.02 2rqcA15 MET 469 H -0.01 0.50 0.06 -0.55 8.47 8.47 2rqcA15 MET 469 HA -0.02 0.15 0.67 -0.75 4.52 4.57 2rqcA15 MET 469 HB2 -0.00 0.00 0.14 -0.04 2.15 2.25 2rqcA15 MET 469 HB3 -0.00 0.03 -0.17 -0.04 2.03 1.85 2rqcA15 MET 469 HG2 0.01 -0.00 0.03 -0.04 2.63 2.62 2rqcA15 MET 469 HG3 0.00 0.04 -0.12 -0.04 2.56 2.44 2rqcA15 MET 469 HE3 0.01 0.00 -0.03 -0.04 2.10 2.04 2rqcA15 LYS 470 H -0.02 0.05 -0.07 -0.55 8.42 7.83 2rqcA15 LYS 470 HA -0.03 0.16 0.76 -0.75 4.32 4.47 2rqcA15 LYS 470 HB2 0.01 0.02 -0.01 -0.04 1.87 1.85 2rqcA15 LYS 470 HB3 0.03 0.07 0.08 -0.04 1.79 1.93 2rqcA15 LYS 470 HG2 0.02 0.10 -0.19 -0.04 1.46 1.35 2rqcA15 LYS 470 HG3 0.00 -0.16 -0.30 -0.04 1.46 0.97 2rqcA15 LYS 470 HD2 -0.01 0.03 -0.31 -0.04 1.69 1.36 2rqcA15 LYS 470 HD3 0.06 0.02 -0.14 -0.04 1.68 1.58 2rqcA15 LYS 470 HE2 0.01 -0.10 -0.07 -0.04 2.99 2.79 2rqcA15 LYS 470 HE3 0.00 0.03 -0.11 -0.04 2.99 2.87 2rqcA15 ARG 471 H -0.06 0.21 0.12 -0.55 8.46 8.17 2rqcA15 ARG 471 HA 0.01 0.27 0.68 -0.75 4.34 4.55 2rqcA15 ARG 471 HB2 -0.08 -0.06 0.10 -0.04 1.90 1.82 2rqcA15 ARG 471 HB3 -0.02 0.05 -0.06 -0.04 1.80 1.73 2rqcA15 ARG 471 HG2 -0.04 -0.09 -0.34 -0.04 1.67 1.15 2rqcA15 ARG 471 HG3 -0.04 -0.02 -0.07 -0.04 1.67 1.49 2rqcA15 ARG 471 HD2 -0.02 0.07 -0.03 -0.04 3.22 3.20 2rqcA15 ARG 471 HD3 -0.04 0.04 -0.21 -0.04 3.22 2.98 2rqcA15 LEU 472 H 0.11 0.70 0.11 -0.55 8.37 8.75 2rqcA15 LEU 472 HA 0.13 0.17 0.54 -0.75 4.35 4.44 2rqcA15 LEU 472 HB2 0.16 0.04 0.14 -0.04 1.64 1.94 2rqcA15 LEU 472 HB3 0.09 -0.01 -0.05 -0.04 1.64 1.62 2rqcA15 LEU 472 HG 0.21 0.11 -0.05 -0.04 1.64 1.87 2rqcA15 LEU 472 HD13 -0.03 -0.02 -0.09 -0.04 0.93 0.74 2rqcA15 LEU 472 HD23 -0.02 -0.00 -0.26 -0.04 0.89 0.56 2rqcA15 LYS 473 H 0.15 0.59 0.36 -0.55 8.42 8.98 2rqcA15 LYS 473 HA 0.09 0.08 0.86 -0.75 4.32 4.60 2rqcA15 LYS 473 HB2 0.25 0.07 0.02 -0.04 1.87 2.17 2rqcA15 LYS 473 HB3 0.23 -0.07 0.15 -0.04 1.79 2.06 2rqcA15 LYS 473 HG2 0.09 0.00 -0.19 -0.04 1.46 1.32 2rqcA15 LYS 473 HG3 0.08 0.03 0.02 -0.04 1.46 1.55 2rqcA15 LYS 473 HD2 0.15 0.02 -0.02 -0.04 1.69 1.80 2rqcA15 LYS 473 HD3 0.01 -0.06 -0.05 -0.04 1.68 1.54 2rqcA15 LYS 473 HE2 0.04 -0.00 -0.08 -0.04 2.99 2.91 2rqcA15 LYS 473 HE3 0.03 0.02 -0.03 -0.04 2.99 2.97 2rqcA15 VAL 474 H 0.07 0.24 0.18 -0.55 8.24 8.18 2rqcA15 VAL 474 HA 0.05 0.28 0.99 -0.75 4.13 4.70 2rqcA15 VAL 474 HB 0.09 0.02 -0.03 -0.04 2.12 2.15 2rqcA15 VAL 474 HG13 0.19 0.00 -0.16 -0.04 0.97 0.96 2rqcA15 VAL 474 HG23 0.16 0.01 -0.40 -0.04 0.95 0.68 2rqcA15 GLN 475 H 0.11 0.61 0.34 -0.55 8.47 8.98 2rqcA15 GLN 475 HA 0.07 0.08 0.62 -0.75 4.36 4.37 2rqcA15 GLN 475 HB2 0.07 -0.05 0.14 -0.04 2.15 2.27 2rqcA15 GLN 475 HB3 0.08 0.09 -0.15 -0.04 2.02 2.00 2rqcA15 GLN 475 HG2 0.24 0.01 -0.16 -0.04 2.40 2.45 2rqcA15 GLN 475 HG3 0.19 0.16 -0.16 -0.04 2.39 2.53 2rqcA15 GLN 475 HE21 0.04 0.02 -0.09 -0.04 6.97 6.90 2rqcA15 GLN 475 HE22 0.03 -0.03 -0.07 -0.04 7.69 7.58 2rqcA15 LEU 476 H 0.06 0.11 0.17 -0.55 8.37 8.16 2rqcA15 LEU 476 HA 0.10 0.18 0.72 -0.75 4.35 4.60 2rqcA15 LEU 476 HB2 0.04 -0.02 0.13 -0.04 1.64 1.74 2rqcA15 LEU 476 HB3 0.05 0.03 0.14 -0.04 1.64 1.82 2rqcA15 LEU 476 HG 0.04 -0.05 0.09 -0.04 1.64 1.67 2rqcA15 LEU 476 HD13 0.02 -0.01 0.07 -0.04 0.93 0.97 2rqcA15 LEU 476 HD23 0.05 -0.02 -0.01 -0.04 0.89 0.87 2rqcA15 LYS 477 H 0.11 0.55 0.22 -0.55 8.42 8.74 2rqcA15 LYS 477 HA 0.11 -0.01 0.34 -0.75 4.32 4.01 2rqcA15 LYS 477 HB2 0.22 -0.03 -0.23 -0.04 1.87 1.79 2rqcA15 LYS 477 HB3 0.10 -0.05 0.03 -0.04 1.79 1.83 2rqcA15 LYS 477 HG2 0.05 0.12 -0.18 -0.04 1.46 1.40 2rqcA15 LYS 477 HG3 0.18 -0.08 0.01 -0.04 1.46 1.53 2rqcA15 LYS 477 HD2 0.12 -0.04 -0.08 -0.04 1.69 1.65 2rqcA15 LYS 477 HD3 0.05 -0.05 -0.06 -0.04 1.68 1.58 2rqcA15 LYS 477 HE2 -0.09 -0.05 -0.04 -0.04 2.99 2.77 2rqcA15 LYS 477 HE3 -0.02 0.03 -0.03 -0.04 2.99 2.93 2rqcA15 ARG 478 H -0.08 0.09 0.07 -0.55 8.46 7.98 2rqcA15 ARG 478 HA -0.05 0.15 0.62 -0.75 4.34 4.30 2rqcA15 ARG 478 HB2 -0.14 0.08 -0.11 -0.04 1.90 1.68 2rqcA15 ARG 478 HB3 -0.22 0.03 0.05 -0.04 1.80 1.62 2rqcA15 ARG 478 HG2 -0.08 -0.12 0.13 -0.04 1.67 1.55 2rqcA15 ARG 478 HG3 -0.07 0.05 0.05 -0.04 1.67 1.66 2rqcA15 ARG 478 HD2 -0.11 0.01 -0.02 -0.04 3.22 3.07 2rqcA15 ARG 478 HD3 -0.14 0.03 0.01 -0.04 3.22 3.08 2rqcA15 SER 479 H -0.09 0.24 0.12 -0.55 8.46 8.18 2rqcA15 SER 479 HA -0.06 0.12 0.68 -0.75 4.49 4.48 2rqcA15 SER 479 HB2 -0.04 0.01 0.03 -0.04 3.95 3.91 2rqcA15 SER 479 HB3 -0.04 0.04 -0.11 -0.04 3.93 3.78 2rqcA15 LYS 480 H -0.05 0.11 0.07 -0.55 8.42 8.00 2rqcA15 LYS 480 HA -0.10 0.03 0.41 -0.75 4.32 3.90 2rqcA15 LYS 480 HB2 -0.04 -0.00 0.10 -0.04 1.87 1.89 2rqcA15 LYS 480 HB3 -0.03 0.06 0.05 -0.04 1.79 1.83 2rqcA15 LYS 480 HG2 -0.03 0.01 -0.01 -0.04 1.46 1.39 2rqcA15 LYS 480 HG3 -0.06 -0.06 0.09 -0.04 1.46 1.39 2rqcA15 LYS 480 HD2 0.00 -0.00 0.03 -0.04 1.69 1.68 2rqcA15 LYS 480 HD3 -0.01 -0.02 0.02 -0.04 1.68 1.63 2rqcA15 LYS 480 HE2 0.05 -0.02 0.03 -0.04 2.99 3.00 2rqcA15 LYS 480 HE3 0.01 -0.05 0.04 -0.04 2.99 2.96 2rqcA15 ASN 481 H -0.08 0.12 0.16 -0.55 8.53 8.18 2rqcA15 ASN 481 HA -0.05 0.09 0.23 -0.75 4.76 4.28 2rqcA15 ASN 481 HB2 -0.07 0.01 0.14 -0.04 2.88 2.92 2rqcA15 ASN 481 HB3 -0.05 -0.01 0.10 -0.04 2.79 2.79 2rqcA15 ASN 481 HD21 -0.05 0.01 0.06 -0.04 7.03 7.00 2rqcA15 ASN 481 HD22 -0.04 -0.01 0.04 -0.04 7.74 7.70 2rqcA15 ASP 482 H -0.03 0.09 -0.40 -0.55 8.40 7.51 2rqcA15 ASP 482 HA -0.02 0.13 0.63 -0.75 4.63 4.61 2rqcA15 ASP 482 HB2 -0.01 0.05 -0.09 -0.04 2.71 2.62 2rqcA15 ASP 482 HB3 -0.01 -0.05 0.02 -0.04 2.70 2.62 2rqcA15 SER 483 H -0.01 0.33 0.16 -0.55 8.46 8.39 2rqcA15 SER 483 HA -0.00 0.08 0.45 -0.75 4.49 4.27 2rqcA15 SER 483 HB2 -0.01 0.11 -0.29 -0.04 3.95 3.71 2rqcA15 SER 483 HB3 -0.01 0.01 -0.17 -0.04 3.93 3.72 2rqcA15 LYS 484 H -0.00 0.24 0.07 -0.55 8.42 8.17 2rqcA15 LYS 484 HA -0.00 0.04 0.65 -0.75 4.32 4.25 2rqcA15 LYS 484 HB2 -0.00 0.08 -0.19 -0.04 1.87 1.72 2rqcA15 LYS 484 HB3 0.00 -0.00 0.02 -0.04 1.79 1.77 2rqcA15 LYS 484 HG2 -0.00 0.06 -0.24 -0.04 1.46 1.23 2rqcA15 LYS 484 HG3 -0.00 -0.04 0.01 -0.04 1.46 1.38 2rqcA15 LYS 484 HD2 -0.00 -0.02 -0.05 -0.04 1.69 1.58 2rqcA15 LYS 484 HD3 0.00 -0.03 -0.07 -0.04 1.68 1.54 2rqcA15 LYS 484 HE2 -0.00 0.07 -0.18 -0.04 2.99 2.84 2rqcA15 LYS 484 HE3 -0.00 -0.03 -0.10 -0.04 2.99 2.81 2rqcA15 SER 485 H -0.00 0.12 0.11 -0.55 8.46 8.13 2rqcA15 SER 485 HA -0.00 0.20 0.78 -0.75 4.49 4.71 2rqcA15 SER 485 HB2 -0.01 0.03 0.10 -0.04 3.95 4.03 2rqcA15 SER 485 HB3 -0.01 -0.02 -0.11 -0.04 3.93 3.76 2rqcA15 GLY 486 H -0.00 -0.05 0.04 -0.55 8.43 7.88 2rqcA15 GLY 486 HA2 -0.00 0.11 0.59 -0.51 4.01 4.20 2rqcA15 GLY 486 HA3 -0.00 0.02 0.34 -0.51 4.01 3.86 2rqcA15 PRO 487 HA -0.00 0.10 0.49 -0.51 4.44 4.52 2rqcA15 PRO 487 HB2 -0.00 0.03 0.09 -0.04 2.28 2.36 2rqcA15 PRO 487 HB3 -0.00 0.03 0.12 -0.04 2.02 2.13 2rqcA15 PRO 487 HG2 -0.00 0.04 -0.10 -0.04 2.03 1.93 2rqcA15 PRO 487 HG3 -0.00 0.04 0.05 -0.04 2.03 2.07 2rqcA15 PRO 487 HD2 -0.00 0.06 0.16 -0.04 3.68 3.86 2rqcA15 PRO 487 HD3 -0.00 0.13 0.15 -0.04 3.65 3.89 2rqcA15 SER 488 H -0.00 0.12 0.13 -0.55 8.46 8.17 2rqcA15 SER 488 HA 0.00 0.09 0.28 -0.75 4.49 4.11 2rqcA15 SER 488 HB2 0.00 -0.01 0.08 -0.04 3.95 3.97 2rqcA15 SER 488 HB3 0.00 0.01 0.08 -0.04 3.93 3.98 2rqcA15 SER 489 H -0.00 0.16 -0.28 -0.55 8.46 7.79 2rqcA15 SER 489 HA -0.00 0.11 0.41 -0.75 4.49 4.25 2rqcA15 SER 489 HB2 -0.00 -0.06 -0.15 -0.04 3.95 3.71 2rqcA15 SER 489 HB3 -0.00 -0.05 -0.01 -0.04 3.93 3.83 2rqcA15 GLY 490 H -0.00 0.21 0.01 -0.55 8.43 8.10 2rqcA15 GLY 490 HA2 -0.00 0.11 0.25 -0.51 4.01 3.86 2rqcA15 GLY 490 HA3 -0.00 0.10 0.17 -0.51 4.01 3.76