============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 22 1.000 -88.471 4.335 58.204 -99.200 -91.000 PHE 38 1.000 -90.302 0.490 54.009 -99.200 -91.000 PHE 39 1.000 -84.048 1.216 47.429 -99.200 -91.000 PHE 58 1.000 -99.375 -1.910 56.737 -99.200 -91.000 PHE 70 1.000 -70.623 0.797 64.144 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1w1wH1 LYS 483 HA 0.02 -0.09 0.26 -0.75 4.32 3.76 1w1wH1 LYS 483 HB2 0.01 0.07 0.07 -0.04 1.87 1.98 1w1wH1 LYS 483 HB3 0.02 0.01 0.11 -0.04 1.79 1.89 1w1wH1 LYS 483 HG2 0.03 -0.22 -0.15 -0.04 1.46 1.07 1w1wH1 LYS 483 HG3 0.03 0.02 0.01 -0.04 1.46 1.48 1w1wH1 LYS 483 HD2 0.01 0.05 -0.01 -0.04 1.69 1.70 1w1wH1 LYS 483 HD3 0.01 0.02 -0.04 -0.04 1.68 1.64 1w1wH1 LYS 483 HE2 0.02 -0.03 -0.12 -0.04 2.99 2.81 1w1wH1 LYS 483 HE3 0.02 0.01 -0.04 -0.04 2.99 2.94 1w1wH1 ALA 484 H 0.03 0.17 0.15 -0.55 8.40 8.20 1w1wH1 ALA 484 HA 0.03 0.15 0.75 -0.75 4.34 4.51 1w1wH1 ALA 484 HB3 0.04 0.04 0.09 -0.04 1.41 1.54 1w1wH1 ILE 485 H 0.05 0.14 -0.04 -0.55 8.25 7.85 1w1wH1 ILE 485 HA 0.05 0.08 0.38 -0.75 4.18 3.93 1w1wH1 ILE 485 HB 0.04 0.03 -0.00 -0.04 1.89 1.91 1w1wH1 ILE 485 HG12 0.11 0.00 0.05 -0.04 1.49 1.62 1w1wH1 ILE 485 HG13 0.11 -0.10 0.06 -0.04 1.21 1.24 1w1wH1 ILE 485 HG23 0.00 0.04 0.02 -0.04 0.93 0.95 1w1wH1 ILE 485 HD13 0.17 0.02 -0.01 -0.04 0.88 1.02 1w1wH1 VAL 486 H 0.02 0.06 -0.90 -0.55 8.24 6.88 1w1wH1 VAL 486 HA 0.01 0.21 0.65 -0.75 4.13 4.24 1w1wH1 VAL 486 HB 0.02 0.14 0.07 -0.04 2.12 2.31 1w1wH1 VAL 486 HG13 0.01 0.01 -0.11 -0.04 0.97 0.85 1w1wH1 VAL 486 HG23 0.01 -0.01 -0.10 -0.04 0.95 0.81 1w1wH1 GLN 487 H 0.02 0.15 0.06 -0.55 8.47 8.16 1w1wH1 GLN 487 HA 0.02 0.07 0.42 -0.75 4.36 4.11 1w1wH1 GLN 487 HB2 0.02 0.04 0.25 -0.04 2.15 2.42 1w1wH1 GLN 487 HB3 0.03 0.05 0.14 -0.04 2.02 2.20 1w1wH1 GLN 487 HG2 0.02 -0.00 0.11 -0.04 2.40 2.48 1w1wH1 GLN 487 HG3 0.02 0.01 0.07 -0.04 2.39 2.44 1w1wH1 GLN 487 HE21 0.02 0.06 0.03 -0.04 6.97 7.04 1w1wH1 GLN 487 HE22 0.02 -0.01 0.03 -0.04 7.69 7.69 1w1wH1 MET 488 H 0.03 0.56 -0.21 -0.55 8.47 8.31 1w1wH1 MET 488 HA 0.04 0.07 0.43 -0.75 4.52 4.30 1w1wH1 MET 488 HB2 0.06 -0.02 0.01 -0.04 2.15 2.16 1w1wH1 MET 488 HB3 0.04 0.04 0.00 -0.04 2.03 2.07 1w1wH1 MET 488 HG2 0.05 -0.06 -0.17 -0.04 2.63 2.40 1w1wH1 MET 488 HG3 0.02 0.06 -0.44 -0.04 2.56 2.16 1w1wH1 MET 488 HE3 0.15 0.00 -0.06 -0.04 2.10 2.15 1w1wH1 ALA 489 H 0.01 0.19 -0.50 -0.55 8.40 7.55 1w1wH1 ALA 489 HA -0.02 0.03 0.44 -0.75 4.34 4.04 1w1wH1 ALA 489 HB3 -0.02 0.06 0.14 -0.04 1.41 1.55 1w1wH1 LYS 490 H 0.01 0.37 -0.42 -0.55 8.42 7.83 1w1wH1 LYS 490 HA 0.02 0.11 0.52 -0.75 4.32 4.22 1w1wH1 LYS 490 HB2 0.02 0.02 0.08 -0.04 1.87 1.95 1w1wH1 LYS 490 HB3 0.02 0.17 0.25 -0.04 1.79 2.19 1w1wH1 LYS 490 HG2 0.02 -0.02 -0.23 -0.04 1.46 1.19 1w1wH1 LYS 490 HG3 0.03 0.00 -0.01 -0.04 1.46 1.44 1w1wH1 LYS 490 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.65 1w1wH1 LYS 490 HD3 0.02 0.00 0.03 -0.04 1.68 1.69 1w1wH1 LYS 490 HE2 0.02 -0.01 -0.04 -0.04 2.99 2.92 1w1wH1 LYS 490 HE3 0.02 0.00 -0.02 -0.04 2.99 2.95 1w1wH1 ILE 491 H 0.02 0.52 0.10 -0.55 8.25 8.34 1w1wH1 ILE 491 HA 0.02 -0.00 0.37 -0.75 4.18 3.82 1w1wH1 ILE 491 HB 0.02 0.04 0.12 -0.04 1.89 2.04 1w1wH1 ILE 491 HG12 0.02 -0.07 0.11 -0.04 1.49 1.51 1w1wH1 ILE 491 HG13 0.02 0.14 0.18 -0.04 1.21 1.51 1w1wH1 ILE 491 HG23 0.02 0.01 0.02 -0.04 0.93 0.94 1w1wH1 ILE 491 HD13 0.02 0.03 0.09 -0.04 0.88 0.97 1w1wH1 LEU 492 H 0.01 0.30 -0.67 -0.55 8.37 7.47 1w1wH1 LEU 492 HA 0.02 0.01 0.51 -0.75 4.35 4.14 1w1wH1 LEU 492 HB2 -0.01 0.11 0.06 -0.04 1.64 1.76 1w1wH1 LEU 492 HB3 -0.02 -0.02 -0.11 -0.04 1.64 1.46 1w1wH1 LEU 492 HG 0.03 0.06 -0.04 -0.04 1.64 1.64 1w1wH1 LEU 492 HD13 0.01 -0.02 -0.13 -0.04 0.93 0.75 1w1wH1 LEU 492 HD23 0.04 -0.03 -0.11 -0.04 0.89 0.76 1w1wH1 ARG 493 H 0.00 0.49 -0.12 -0.55 8.46 8.28 1w1wH1 ARG 493 HA -0.02 0.02 0.37 -0.75 4.34 3.96 1w1wH1 ARG 493 HB2 -0.03 0.21 0.27 -0.04 1.90 2.30 1w1wH1 ARG 493 HB3 0.05 -0.05 0.19 -0.04 1.80 1.96 1w1wH1 ARG 493 HG2 0.32 -0.10 -0.04 -0.04 1.67 1.81 1w1wH1 ARG 493 HG3 0.04 0.13 0.07 -0.04 1.67 1.87 1w1wH1 ARG 493 HD2 0.06 0.05 0.08 -0.04 3.22 3.37 1w1wH1 ARG 493 HD3 0.11 -0.12 0.00 -0.04 3.22 3.16 1w1wH1 LYS 494 H 0.05 0.42 -0.43 -0.55 8.42 7.90 1w1wH1 LYS 494 HA 0.08 0.08 0.49 -0.75 4.32 4.22 1w1wH1 LYS 494 HB2 0.04 0.00 0.03 -0.04 1.87 1.91 1w1wH1 LYS 494 HB3 0.04 0.05 0.14 -0.04 1.79 1.97 1w1wH1 LYS 494 HG2 0.03 -0.01 -0.32 -0.04 1.46 1.12 1w1wH1 LYS 494 HG3 0.03 -0.02 -0.05 -0.04 1.46 1.38 1w1wH1 LYS 494 HD2 0.02 -0.01 -0.02 -0.04 1.69 1.64 1w1wH1 LYS 494 HD3 0.02 0.02 0.02 -0.04 1.68 1.70 1w1wH1 LYS 494 HE2 0.02 -0.01 -0.05 -0.04 2.99 2.91 1w1wH1 LYS 494 HE3 0.02 -0.01 -0.04 -0.04 2.99 2.92 1w1wH1 GLU 495 H 0.04 0.45 0.04 -0.55 8.60 8.58 1w1wH1 GLU 495 HA 0.03 -0.03 0.33 -0.75 4.29 3.87 1w1wH1 GLU 495 HB2 0.03 0.09 0.09 -0.04 2.09 2.27 1w1wH1 GLU 495 HB3 0.03 -0.08 0.03 -0.04 1.99 1.93 1w1wH1 GLU 495 HG2 0.02 -0.08 0.08 -0.04 2.34 2.31 1w1wH1 GLU 495 HG3 0.03 0.26 0.22 -0.04 2.34 2.80 1w1wH1 LEU 496 H 0.07 0.54 -0.59 -0.55 8.37 7.85 1w1wH1 LEU 496 HA 0.06 0.15 0.63 -0.75 4.35 4.44 1w1wH1 LEU 496 HB2 0.08 0.21 0.02 -0.04 1.64 1.92 1w1wH1 LEU 496 HB3 0.12 -0.08 0.15 -0.04 1.64 1.79 1w1wH1 LEU 496 HG 0.03 -0.07 -0.14 -0.04 1.64 1.42 1w1wH1 LEU 496 HD13 -0.02 -0.03 -0.18 -0.04 0.93 0.65 1w1wH1 LEU 496 HD23 0.04 -0.01 -0.08 -0.04 0.89 0.80 1w1wH1 SER 497 H 0.08 0.59 -0.29 -0.55 8.46 8.30 1w1wH1 SER 497 HA 0.05 0.12 0.80 -0.75 4.49 4.70 1w1wH1 SER 497 HB2 0.05 0.18 0.18 -0.04 3.95 4.32 1w1wH1 SER 497 HB3 -0.00 -0.14 0.15 -0.04 3.93 3.89 1w1wH1 GLU 498 H 0.04 0.23 -0.20 -0.55 8.60 8.13 1w1wH1 GLU 498 HA 0.01 0.14 0.82 -0.75 4.29 4.51 1w1wH1 GLU 498 HB2 0.02 0.06 0.04 -0.04 2.09 2.17 1w1wH1 GLU 498 HB3 0.01 -0.07 0.15 -0.04 1.99 2.04 1w1wH1 GLU 498 HG2 0.01 0.01 -0.10 -0.04 2.34 2.22 1w1wH1 GLU 498 HG3 0.02 0.07 -0.29 -0.04 2.34 2.10 1w1wH1 GLU 499 H 0.04 0.28 -0.17 -0.55 8.60 8.20 1w1wH1 GLU 499 HA 0.02 -0.01 0.41 -0.75 4.29 3.95 1w1wH1 GLU 499 HB2 0.02 0.15 0.03 -0.04 2.09 2.25 1w1wH1 GLU 499 HB3 0.03 0.16 -0.07 -0.04 1.99 2.06 1w1wH1 GLU 499 HG2 0.02 0.02 0.12 -0.04 2.34 2.46 1w1wH1 GLU 499 HG3 0.02 -0.08 0.05 -0.04 2.34 2.29 1w1wH1 LYS 500 H 0.02 0.05 0.16 -0.55 8.42 8.10 1w1wH1 LYS 500 HA 0.03 0.21 0.67 -0.75 4.32 4.48 1w1wH1 LYS 500 HB2 0.02 -0.08 0.14 -0.04 1.87 1.90 1w1wH1 LYS 500 HB3 0.02 0.01 0.01 -0.04 1.79 1.79 1w1wH1 LYS 500 HG2 0.02 0.08 -0.01 -0.04 1.46 1.51 1w1wH1 LYS 500 HG3 0.02 -0.03 0.01 -0.04 1.46 1.42 1w1wH1 LYS 500 HD2 0.01 -0.03 0.01 -0.04 1.69 1.64 1w1wH1 LYS 500 HD3 0.01 -0.00 -0.00 -0.04 1.68 1.65 1w1wH1 LYS 500 HE2 0.01 0.03 -0.01 -0.04 2.99 2.98 1w1wH1 LYS 500 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 1w1wH1 GLU 501 H 0.02 0.02 0.11 -0.55 8.60 8.21 1w1wH1 GLU 501 HA 0.02 0.28 0.84 -0.75 4.29 4.68 1w1wH1 GLU 501 HB2 0.02 -0.04 -0.04 -0.04 2.09 1.99 1w1wH1 GLU 501 HB3 0.02 -0.04 -0.03 -0.04 1.99 1.90 1w1wH1 GLU 501 HG2 0.02 -0.05 -0.10 -0.04 2.34 2.17 1w1wH1 GLU 501 HG3 0.03 -0.01 -0.07 -0.04 2.34 2.25 1w1wH1 VAL 502 H 0.03 0.40 0.24 -0.55 8.24 8.36 1w1wH1 VAL 502 HA 0.03 0.11 0.77 -0.75 4.13 4.28 1w1wH1 VAL 502 HB 0.04 0.02 0.03 -0.04 2.12 2.17 1w1wH1 VAL 502 HG13 0.04 0.01 -0.07 -0.04 0.97 0.90 1w1wH1 VAL 502 HG23 0.03 0.04 -0.39 -0.04 0.95 0.60 1w1wH1 ILE 503 H 0.03 0.16 0.15 -0.55 8.25 8.04 1w1wH1 ILE 503 HA 0.08 0.36 0.97 -0.75 4.18 4.83 1w1wH1 ILE 503 HB 0.03 0.06 0.13 -0.04 1.89 2.06 1w1wH1 ILE 503 HG12 0.06 -0.00 -0.03 -0.04 1.49 1.48 1w1wH1 ILE 503 HG13 0.04 0.05 -0.11 -0.04 1.21 1.15 1w1wH1 ILE 503 HG23 0.03 -0.19 -0.09 -0.04 0.93 0.64 1w1wH1 ILE 503 HD13 0.03 0.01 -0.01 -0.04 0.88 0.86 1w1wH1 PHE 504 H 0.22 0.53 0.35 -0.55 8.34 8.89 1w1wH1 PHE 504 HA 0.04 0.12 0.36 -0.75 4.62 4.38 1w1wH1 PHE 504 HB2 0.07 0.11 0.16 -0.04 3.15 3.45 1w1wH1 PHE 504 HB3 0.06 -0.12 0.22 -0.04 3.06 3.18 1w1wH1 PHE 504 HD2 0.07 0.01 -0.03 -0.04 7.28 7.28 1w1wH1 PHE 504 HE2 0.06 0.01 -0.16 -0.04 7.38 7.25 1w1wH1 PHE 504 HZ 0.16 0.13 -0.04 -0.04 7.32 7.53 1w1wH1 THR 505 H 0.04 0.07 -0.09 -0.55 8.28 7.74 1w1wH1 THR 505 HA -0.35 0.09 0.33 -0.75 4.39 3.70 1w1wH1 THR 505 HB -0.03 0.01 -0.03 -0.04 4.32 4.22 1w1wH1 THR 505 HG23 -0.07 0.02 -0.00 -0.04 1.22 1.13 1w1wH1 ASP 506 H -0.04 0.15 -0.40 -0.55 8.40 7.56 1w1wH1 ASP 506 HA -0.05 0.06 0.47 -0.75 4.63 4.36 1w1wH1 ASP 506 HB2 -0.00 0.12 0.18 -0.04 2.71 2.97 1w1wH1 ASP 506 HB3 -0.01 0.06 0.00 -0.04 2.70 2.71 1w1wH1 VAL 507 H -0.04 0.40 -0.04 -0.55 8.24 8.01 1w1wH1 VAL 507 HA -0.01 0.05 0.33 -0.75 4.13 3.75 1w1wH1 VAL 507 HB 0.02 0.05 0.05 -0.04 2.12 2.20 1w1wH1 VAL 507 HG13 0.05 0.00 -0.14 -0.04 0.97 0.85 1w1wH1 VAL 507 HG23 0.06 0.04 -0.08 -0.04 0.95 0.93 1w1wH1 LEU 508 H -0.26 0.39 -0.33 -0.55 8.37 7.62 1w1wH1 LEU 508 HA -0.10 0.03 0.28 -0.75 4.35 3.81 1w1wH1 LEU 508 HB2 -0.33 0.11 0.07 -0.04 1.64 1.45 1w1wH1 LEU 508 HB3 -0.16 -0.04 -0.14 -0.04 1.64 1.25 1w1wH1 LEU 508 HG -1.04 0.05 -0.08 -0.04 1.64 0.53 1w1wH1 LEU 508 HD13 -0.30 -0.02 -0.06 -0.04 0.93 0.50 1w1wH1 LEU 508 HD23 -0.00 -0.01 -0.11 -0.04 0.89 0.72 1w1wH1 LYS 509 H -0.11 0.40 -0.19 -0.55 8.42 7.97 1w1wH1 LYS 509 HA -0.05 -0.05 0.33 -0.75 4.32 3.80 1w1wH1 LYS 509 HB2 -0.05 -0.04 0.15 -0.04 1.87 1.90 1w1wH1 LYS 509 HB3 -0.04 0.31 0.28 -0.04 1.79 2.30 1w1wH1 LYS 509 HG2 -0.02 -0.02 -0.34 -0.04 1.46 1.04 1w1wH1 LYS 509 HG3 -0.02 -0.05 0.01 -0.04 1.46 1.36 1w1wH1 LYS 509 HD2 -0.02 -0.05 0.01 -0.04 1.69 1.59 1w1wH1 LYS 509 HD3 -0.02 0.04 0.02 -0.04 1.68 1.68 1w1wH1 LYS 509 HE2 -0.01 -0.00 -0.05 -0.04 2.99 2.89 1w1wH1 LYS 509 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1w1wH1 SER 510 H -0.03 0.46 -0.27 -0.55 8.46 8.07 1w1wH1 SER 510 HA -0.01 -0.05 0.59 -0.75 4.49 4.27 1w1wH1 SER 510 HB2 -0.00 -0.04 0.16 -0.04 3.95 4.03 1w1wH1 SER 510 HB3 -0.01 -0.06 0.09 -0.04 3.93 3.91 1w1wH1 GLN 511 H -0.01 0.25 0.17 -0.55 8.47 8.33 1w1wH1 GLN 511 HA 0.00 0.02 0.41 -0.75 4.36 4.04 1w1wH1 GLN 511 HB2 -0.01 0.28 -0.10 -0.04 2.15 2.28 1w1wH1 GLN 511 HB3 0.00 -0.14 0.18 -0.04 2.02 2.03 1w1wH1 GLN 511 HG2 0.01 -0.10 0.18 -0.04 2.40 2.45 1w1wH1 GLN 511 HG3 0.00 0.38 -0.20 -0.04 2.39 2.53 1w1wH1 GLN 511 HE21 0.04 -0.12 -0.04 -0.04 6.97 6.80 1w1wH1 GLN 511 HE22 0.01 0.03 -0.01 -0.04 7.69 7.68 1w1wH1 ALA 512 H -0.01 0.05 0.22 -0.55 8.40 8.12 1w1wH1 ALA 512 HA -0.00 0.05 0.20 -0.75 4.34 3.83 1w1wH1 ALA 512 HB3 -0.01 0.09 0.17 -0.04 1.41 1.62 1w1wH1 LYS 521 HA 0.02 -0.00 0.26 -0.75 4.32 3.85 1w1wH1 LYS 521 HB2 0.00 0.06 0.08 -0.04 1.87 1.98 1w1wH1 LYS 521 HB3 0.01 -0.00 0.05 -0.04 1.79 1.80 1w1wH1 LYS 521 HG2 0.02 0.00 -0.19 -0.04 1.46 1.24 1w1wH1 LYS 521 HG3 0.01 -0.02 0.04 -0.04 1.46 1.45 1w1wH1 LYS 521 HD2 -0.00 0.02 0.01 -0.04 1.69 1.68 1w1wH1 LYS 521 HD3 0.00 0.02 -0.02 -0.04 1.68 1.64 1w1wH1 LYS 521 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.92 1w1wH1 LYS 521 HE3 -0.00 -0.00 -0.01 -0.04 2.99 2.94 1w1wH1 ARG 522 H 0.02 0.30 0.17 -0.55 8.46 8.39 1w1wH1 ARG 522 HA 0.03 0.10 0.54 -0.75 4.34 4.25 1w1wH1 ARG 522 HB2 0.01 0.03 0.12 -0.04 1.90 2.03 1w1wH1 ARG 522 HB3 0.02 0.02 0.14 -0.04 1.80 1.94 1w1wH1 ARG 522 HG2 0.02 0.00 -0.18 -0.04 1.67 1.47 1w1wH1 ARG 522 HG3 0.02 -0.01 0.07 -0.04 1.67 1.71 1w1wH1 ARG 522 HD2 0.01 0.00 0.03 -0.04 3.22 3.22 1w1wH1 ARG 522 HD3 0.01 0.02 -0.01 -0.04 3.22 3.20 1w1wH1 GLU 523 H 0.03 0.19 -0.08 -0.55 8.60 8.20 1w1wH1 GLU 523 HA 0.06 0.13 0.55 -0.75 4.29 4.28 1w1wH1 GLU 523 HB2 0.02 0.06 0.01 -0.04 2.09 2.14 1w1wH1 GLU 523 HB3 0.03 0.08 0.06 -0.04 1.99 2.12 1w1wH1 GLU 523 HG2 0.02 0.01 0.01 -0.04 2.34 2.34 1w1wH1 GLU 523 HG3 0.02 -0.07 0.16 -0.04 2.34 2.41 1w1wH1 ALA 524 H 0.05 0.14 -0.15 -0.55 8.40 7.89 1w1wH1 ALA 524 HA 0.13 0.08 0.33 -0.75 4.34 4.12 1w1wH1 ALA 524 HB3 0.06 0.05 0.06 -0.04 1.41 1.54 1w1wH1 SER 525 H 0.10 0.47 -0.25 -0.55 8.46 8.23 1w1wH1 SER 525 HA 0.21 0.05 0.45 -0.75 4.49 4.45 1w1wH1 SER 525 HB2 0.12 -0.01 -0.02 -0.04 3.95 4.00 1w1wH1 SER 525 HB3 0.08 0.01 0.07 -0.04 3.93 4.05 1w1wH1 ARG 526 H 0.12 0.24 -0.49 -0.55 8.46 7.77 1w1wH1 ARG 526 HA 0.12 0.01 0.41 -0.75 4.34 4.13 1w1wH1 ARG 526 HB2 0.06 0.24 0.24 -0.04 1.90 2.40 1w1wH1 ARG 526 HB3 0.09 0.07 0.23 -0.04 1.80 2.15 1w1wH1 ARG 526 HG2 0.06 -0.00 -0.00 -0.04 1.67 1.68 1w1wH1 ARG 526 HG3 0.09 -0.08 -0.09 -0.04 1.67 1.56 1w1wH1 ARG 526 HD2 0.02 -0.01 0.06 -0.04 3.22 3.25 1w1wH1 ARG 526 HD3 0.02 0.03 0.03 -0.04 3.22 3.26 1w1wH1 GLY 527 H 0.21 0.73 -0.11 -0.55 8.43 8.71 1w1wH1 GLY 527 HA2 0.19 0.01 0.42 -0.51 4.01 4.12 1w1wH1 GLY 527 HA3 0.30 0.08 0.25 -0.51 4.01 4.13 1w1wH1 PHE 528 H 0.42 0.50 -0.26 -0.55 8.34 8.44 1w1wH1 PHE 528 HA -0.40 -0.02 0.35 -0.75 4.62 3.80 1w1wH1 PHE 528 HB2 0.07 0.15 0.14 -0.04 3.15 3.47 1w1wH1 PHE 528 HB3 0.05 0.11 0.12 -0.04 3.06 3.31 1w1wH1 PHE 528 HD2 -0.40 -0.01 -0.02 -0.04 7.28 6.81 1w1wH1 PHE 528 HE2 -0.14 -0.01 -0.03 -0.04 7.38 7.15 1w1wH1 PHE 528 HZ -0.10 0.02 -0.03 -0.04 7.32 7.16 1w1wH1 PHE 529 H 0.28 0.47 -0.31 -0.55 8.34 8.23 1w1wH1 PHE 529 HA -0.16 0.03 0.42 -0.75 4.62 4.15 1w1wH1 PHE 529 HB2 0.03 0.05 0.10 -0.04 3.15 3.28 1w1wH1 PHE 529 HB3 0.02 0.12 0.14 -0.04 3.06 3.30 1w1wH1 PHE 529 HD2 -0.02 0.00 -0.09 -0.04 7.28 7.13 1w1wH1 PHE 529 HE2 -0.02 -0.00 -0.04 -0.04 7.38 7.27 1w1wH1 PHE 529 HZ -0.02 0.02 -0.03 -0.04 7.32 7.24 1w1wH1 ASP 530 H 0.18 0.45 -0.13 -0.55 8.40 8.36 1w1wH1 ASP 530 HA 0.00 -0.05 0.35 -0.75 4.63 4.18 1w1wH1 ASP 530 HB2 0.09 0.22 0.17 -0.04 2.71 3.16 1w1wH1 ASP 530 HB3 0.05 -0.04 -0.04 -0.04 2.70 2.63 1w1wH1 ILE 531 H -0.10 0.54 -0.27 -0.55 8.25 7.87 1w1wH1 ILE 531 HA -0.10 0.03 0.35 -0.75 4.18 3.71 1w1wH1 ILE 531 HB -0.35 0.13 0.10 -0.04 1.89 1.72 1w1wH1 ILE 531 HG12 0.03 -0.02 -0.05 -0.04 1.49 1.41 1w1wH1 ILE 531 HG13 0.01 0.25 0.01 -0.04 1.21 1.44 1w1wH1 ILE 531 HG23 -0.17 -0.02 -0.22 -0.04 0.93 0.49 1w1wH1 ILE 531 HD13 -0.18 -0.02 -0.06 -0.04 0.88 0.57 1w1wH1 LEU 532 H -0.43 0.47 -0.09 -0.55 8.37 7.77 1w1wH1 LEU 532 HA -0.31 -0.02 0.36 -0.75 4.35 3.62 1w1wH1 LEU 532 HB2 -0.61 0.20 0.21 -0.04 1.64 1.40 1w1wH1 LEU 532 HB3 -0.40 -0.06 0.04 -0.04 1.64 1.17 1w1wH1 LEU 532 HG -0.83 0.18 0.14 -0.04 1.64 1.09 1w1wH1 LEU 532 HD13 -0.58 -0.04 -0.04 -0.04 0.93 0.23 1w1wH1 LEU 532 HD23 -0.41 -0.03 0.00 -0.04 0.89 0.42 1w1wH1 SER 533 H -0.47 0.55 -0.30 -0.55 8.46 7.69 1w1wH1 SER 533 HA -0.29 0.02 0.43 -0.75 4.49 3.89 1w1wH1 SER 533 HB2 -0.61 -0.03 0.02 -0.04 3.95 3.29 1w1wH1 SER 533 HB3 -0.21 0.13 0.15 -0.04 3.93 3.96 1w1wH1 LEU 534 H -0.16 0.70 0.04 -0.55 8.37 8.41 1w1wH1 LEU 534 HA -0.08 0.00 0.42 -0.75 4.35 3.93 1w1wH1 LEU 534 HB2 -0.09 0.09 0.17 -0.04 1.64 1.77 1w1wH1 LEU 534 HB3 -0.08 -0.06 -0.09 -0.04 1.64 1.37 1w1wH1 LEU 534 HG -0.06 0.02 0.08 -0.04 1.64 1.64 1w1wH1 LEU 534 HD13 -0.03 -0.02 -0.16 -0.04 0.93 0.68 1w1wH1 LEU 534 HD23 -0.05 0.01 0.02 -0.04 0.89 0.83 1w1wH1 ALA 535 H -0.15 0.81 -0.12 -0.55 8.40 8.40 1w1wH1 ALA 535 HA -0.09 0.12 0.44 -0.75 4.34 4.06 1w1wH1 ALA 535 HB3 -0.13 -0.01 -0.02 -0.04 1.41 1.22 1w1wH1 THR 536 H -0.14 0.47 -0.23 -0.55 8.28 7.83 1w1wH1 THR 536 HA -0.08 0.00 0.42 -0.75 4.39 3.97 1w1wH1 THR 536 HB -0.12 0.10 0.19 -0.04 4.32 4.45 1w1wH1 THR 536 HG23 -0.07 -0.03 -0.02 -0.04 1.22 1.06 1w1wH1 GLU 537 H -0.09 0.48 -0.11 -0.55 8.60 8.34 1w1wH1 GLU 537 HA -0.05 0.00 0.45 -0.75 4.29 3.95 1w1wH1 GLU 537 HB2 -0.06 0.02 0.12 -0.04 2.09 2.13 1w1wH1 GLU 537 HB3 -0.04 -0.03 0.05 -0.04 1.99 1.93 1w1wH1 GLU 537 HG2 -0.04 -0.06 0.02 -0.04 2.34 2.22 1w1wH1 GLU 537 HG3 -0.07 0.29 0.05 -0.04 2.34 2.57 1w1wH1 GLY 538 H -0.07 0.32 -0.35 -0.55 8.43 7.79 1w1wH1 GLY 538 HA2 -0.05 0.11 0.31 -0.51 4.01 3.87 1w1wH1 GLY 538 HA3 -0.04 0.13 0.77 -0.51 4.01 4.36 1w1wH1 CYS 539 H -0.07 0.40 0.07 -0.55 8.50 8.35 1w1wH1 CYS 539 HA -0.09 0.04 0.53 -0.75 4.58 4.31 1w1wH1 CYS 539 HB2 -0.09 -0.03 -0.02 -0.04 2.97 2.79 1w1wH1 CYS 539 HB3 -0.13 0.00 0.03 -0.04 2.97 2.83 1w1wH1 ILE 540 H -0.07 0.24 -0.16 -0.55 8.25 7.70 1w1wH1 ILE 540 HA -0.07 0.17 0.81 -0.75 4.18 4.33 1w1wH1 ILE 540 HB -0.08 -0.12 -0.39 -0.04 1.89 1.26 1w1wH1 ILE 540 HG12 -0.05 0.09 -0.08 -0.04 1.49 1.41 1w1wH1 ILE 540 HG13 -0.10 0.19 -0.12 -0.04 1.21 1.15 1w1wH1 ILE 540 HG23 -0.06 0.01 -0.28 -0.04 0.93 0.55 1w1wH1 ILE 540 HD13 -0.04 -0.03 -0.15 -0.04 0.88 0.61 1w1wH1 GLY 541 H -0.04 0.78 0.33 -0.55 8.43 8.96 1w1wH1 GLY 541 HA2 -0.04 0.15 0.92 -0.51 4.01 4.53 1w1wH1 GLY 541 HA3 -0.03 0.03 0.31 -0.51 4.01 3.81 1w1wH1 LEU 542 H -0.04 0.23 0.20 -0.55 8.37 8.21 1w1wH1 LEU 542 HA -0.03 0.34 1.01 -0.75 4.35 4.92 1w1wH1 LEU 542 HB2 -0.07 -0.00 0.01 -0.04 1.64 1.54 1w1wH1 LEU 542 HB3 -0.06 -0.05 -0.06 -0.04 1.64 1.43 1w1wH1 LEU 542 HG -0.09 0.00 -0.40 -0.04 1.64 1.11 1w1wH1 LEU 542 HD13 -0.17 -0.01 -0.18 -0.04 0.93 0.52 1w1wH1 LEU 542 HD23 -0.06 0.05 -0.11 -0.04 0.89 0.73 1w1wH1 SER 543 H -0.01 0.33 0.23 -0.55 8.46 8.46 1w1wH1 SER 543 HA -0.02 0.10 0.63 -0.75 4.49 4.45 1w1wH1 SER 543 HB2 -0.01 -0.00 0.02 -0.04 3.95 3.92 1w1wH1 SER 543 HB3 -0.01 0.11 -0.17 -0.04 3.93 3.82 1w1wH1 GLN 544 H -0.02 0.34 0.18 -0.55 8.47 8.43 1w1wH1 GLN 544 HA 0.01 0.23 0.88 -0.75 4.36 4.72 1w1wH1 GLN 544 HB2 -0.01 -0.05 -0.18 -0.04 2.15 1.87 1w1wH1 GLN 544 HB3 -0.03 0.03 -0.06 -0.04 2.02 1.92 1w1wH1 GLN 544 HG2 -0.02 -0.06 -0.11 -0.04 2.40 2.17 1w1wH1 GLN 544 HG3 0.01 0.14 -0.23 -0.04 2.39 2.27 1w1wH1 GLN 544 HE21 -0.07 -0.05 -0.00 -0.04 6.97 6.81 1w1wH1 GLN 544 HE22 0.01 0.22 -0.19 -0.04 7.69 7.69 1w1wH1 THR 545 H 0.01 0.11 0.16 -0.55 8.28 8.01 1w1wH1 THR 545 HA -0.00 0.21 0.77 -0.75 4.39 4.61 1w1wH1 THR 545 HB 0.01 -0.09 0.15 -0.04 4.32 4.35 1w1wH1 THR 545 HG23 0.01 0.01 -0.11 -0.04 1.22 1.08 1w1wH1 GLU 546 H 0.01 0.02 0.13 -0.55 8.60 8.21 1w1wH1 GLU 546 HA -0.00 0.29 0.97 -0.75 4.29 4.79 1w1wH1 GLU 546 HB2 0.03 -0.06 -0.03 -0.04 2.09 1.99 1w1wH1 GLU 546 HB3 0.03 -0.00 0.04 -0.04 1.99 2.01 1w1wH1 GLU 546 HG2 0.02 0.08 -0.07 -0.04 2.34 2.33 1w1wH1 GLU 546 HG3 0.01 -0.09 -0.42 -0.04 2.34 1.80 1w1wH1 ALA 547 H 0.01 0.16 0.10 -0.55 8.40 8.11 1w1wH1 ALA 547 HA -0.14 0.09 0.32 -0.75 4.34 3.85 1w1wH1 ALA 547 HB3 0.16 -0.00 0.11 -0.04 1.41 1.64 1w1wH1 PHE 548 H 0.30 0.07 -0.07 -0.55 8.34 8.08 1w1wH1 PHE 548 HA 0.00 0.28 0.99 -0.75 4.62 5.14 1w1wH1 PHE 548 HB2 -0.00 -0.04 0.15 -0.04 3.15 3.21 1w1wH1 PHE 548 HB3 -0.01 0.03 0.19 -0.04 3.06 3.22 1w1wH1 PHE 548 HD2 -0.02 -0.04 -0.01 -0.04 7.28 7.17 1w1wH1 PHE 548 HE2 -0.02 -0.00 -0.03 -0.04 7.38 7.29 1w1wH1 PHE 548 HZ -0.00 0.01 -0.03 -0.04 7.32 7.25 1w1wH1 GLY 549 H 0.02 0.78 -0.38 -0.55 8.43 8.31 1w1wH1 GLY 549 HA2 0.07 0.08 0.48 -0.51 4.01 4.12 1w1wH1 GLY 549 HA3 0.04 -0.13 0.36 -0.51 4.01 3.77 1w1wH1 ASN 550 H 0.04 0.06 0.18 -0.55 8.53 8.26 1w1wH1 ASN 550 HA 0.09 0.08 0.58 -0.75 4.76 4.75 1w1wH1 ASN 550 HB2 0.04 -0.01 0.13 -0.04 2.88 3.00 1w1wH1 ASN 550 HB3 0.06 0.01 -0.04 -0.04 2.79 2.77 1w1wH1 ASN 550 HD21 0.03 0.04 0.01 -0.04 7.03 7.07 1w1wH1 ASN 550 HD22 0.03 0.02 0.01 -0.04 7.74 7.76 1w1wH1 ILE 551 H 0.14 0.02 0.23 -0.55 8.25 8.09 1w1wH1 ILE 551 HA 0.05 0.32 0.97 -0.75 4.18 4.76 1w1wH1 ILE 551 HB 0.19 -0.18 0.23 -0.04 1.89 2.09 1w1wH1 ILE 551 HG12 0.06 0.09 -0.13 -0.04 1.49 1.46 1w1wH1 ILE 551 HG13 0.12 -0.01 -0.04 -0.04 1.21 1.24 1w1wH1 ILE 551 HG23 -0.00 0.03 -0.14 -0.04 0.93 0.77 1w1wH1 ILE 551 HD13 0.07 0.00 -0.02 -0.04 0.88 0.89 1w1wH1 LYS 552 H 0.03 0.73 0.36 -0.55 8.42 8.99 1w1wH1 LYS 552 HA 0.05 0.12 0.82 -0.75 4.32 4.55 1w1wH1 LYS 552 HB2 0.02 0.03 0.17 -0.04 1.87 2.05 1w1wH1 LYS 552 HB3 0.02 0.03 -0.04 -0.04 1.79 1.76 1w1wH1 LYS 552 HG2 0.03 -0.03 -0.11 -0.04 1.46 1.31 1w1wH1 LYS 552 HG3 0.03 -0.01 -0.10 -0.04 1.46 1.34 1w1wH1 LYS 552 HD2 0.01 0.01 -0.07 -0.04 1.69 1.60 1w1wH1 LYS 552 HD3 0.02 0.03 -0.07 -0.04 1.68 1.62 1w1wH1 LYS 552 HE2 0.02 -0.01 -0.07 -0.04 2.99 2.89 1w1wH1 LYS 552 HE3 0.02 -0.05 -0.05 -0.04 2.99 2.87 1w1wH1 ILE 553 H 0.05 0.75 0.43 -0.55 8.25 8.93 1w1wH1 ILE 553 HA 0.00 0.37 0.99 -0.75 4.18 4.80 1w1wH1 ILE 553 HB 0.05 -0.05 0.10 -0.04 1.89 1.95 1w1wH1 ILE 553 HG12 0.03 0.02 -0.13 -0.04 1.49 1.36 1w1wH1 ILE 553 HG13 0.09 0.00 -0.09 -0.04 1.21 1.17 1w1wH1 ILE 553 HG23 0.00 0.01 -0.17 -0.04 0.93 0.74 1w1wH1 ILE 553 HD13 0.16 -0.03 -0.14 -0.04 0.88 0.83 1w1wH1 ASP 554 H -0.01 0.45 0.29 -0.55 8.40 8.58 1w1wH1 ASP 554 HA 0.01 0.28 1.01 -0.75 4.63 5.17 1w1wH1 ASP 554 HB2 0.01 0.11 0.13 -0.04 2.71 2.91 1w1wH1 ASP 554 HB3 0.01 -0.08 -0.06 -0.04 2.70 2.53 1w1wH1 ALA 555 H 0.02 0.22 0.18 -0.55 8.40 8.27 1w1wH1 ALA 555 HA -0.07 0.11 0.70 -0.75 4.34 4.33 1w1wH1 ALA 555 HB3 -0.04 0.04 0.08 -0.04 1.41 1.44 1w1wH1 LYS 556 H -0.12 0.43 0.20 -0.55 8.42 8.38 1w1wH1 LYS 556 HA -0.00 0.18 0.80 -0.75 4.32 4.55 1w1wH1 LYS 556 HB2 -0.07 0.02 -0.15 -0.04 1.87 1.63 1w1wH1 LYS 556 HB3 -0.03 -0.01 0.05 -0.04 1.79 1.76 1w1wH1 LYS 556 HG2 -0.04 -0.09 -0.53 -0.04 1.46 0.77 1w1wH1 LYS 556 HG3 -0.04 0.09 -0.35 -0.04 1.46 1.12 1w1wH1 LYS 556 HD2 -0.02 -0.01 -0.03 -0.04 1.69 1.59 1w1wH1 LYS 556 HD3 -0.01 0.07 -0.05 -0.04 1.68 1.66 1w1wH1 LYS 556 HE2 -0.02 -0.05 -0.18 -0.04 2.99 2.71 1w1wH1 LYS 556 HE3 -0.03 0.04 -0.13 -0.04 2.99 2.84 1w1wH1 PRO 557 HA 0.21 0.08 0.35 -0.51 4.44 4.57 1w1wH1 PRO 557 HB2 0.06 0.07 0.02 -0.04 2.28 2.38 1w1wH1 PRO 557 HB3 0.07 0.00 0.13 -0.04 2.02 2.17 1w1wH1 PRO 557 HG2 0.01 0.01 0.09 -0.04 2.03 2.10 1w1wH1 PRO 557 HG3 0.02 0.03 0.09 -0.04 2.03 2.12 1w1wH1 PRO 557 HD2 0.00 0.12 0.21 -0.04 3.68 3.97 1w1wH1 PRO 557 HD3 0.03 0.12 0.19 -0.04 3.65 3.96 1w1wH1 ALA 558 H -0.02 0.08 -0.31 -0.55 8.40 7.60 1w1wH1 ALA 558 HA -0.00 0.13 0.36 -0.75 4.34 4.07 1w1wH1 ALA 558 HB3 -0.04 0.02 -0.03 -0.04 1.41 1.32 1w1wH1 LEU 559 H -0.23 0.49 -0.17 -0.55 8.37 7.92 1w1wH1 LEU 559 HA -0.24 -0.09 0.36 -0.75 4.35 3.61 1w1wH1 LEU 559 HB2 -0.40 0.05 0.31 -0.04 1.64 1.56 1w1wH1 LEU 559 HB3 -1.28 0.01 -0.00 -0.04 1.64 0.32 1w1wH1 LEU 559 HG -0.23 0.02 0.07 -0.04 1.64 1.46 1w1wH1 LEU 559 HD13 -0.33 -0.05 -0.11 -0.04 0.93 0.41 1w1wH1 LEU 559 HD23 -0.22 -0.01 0.16 -0.04 0.89 0.78 1w1wH1 PHE 560 H -0.08 0.31 -0.90 -0.55 8.34 7.12 1w1wH1 PHE 560 HA 0.00 0.09 0.81 -0.75 4.62 4.77 1w1wH1 PHE 560 HB2 -0.00 -0.01 0.06 -0.04 3.15 3.16 1w1wH1 PHE 560 HB3 0.00 -0.06 0.05 -0.04 3.06 3.00 1w1wH1 PHE 560 HD2 0.00 0.04 -0.04 -0.04 7.28 7.23 1w1wH1 PHE 560 HE2 0.00 0.05 -0.08 -0.04 7.38 7.32 1w1wH1 PHE 560 HZ 0.00 0.05 -0.11 -0.04 7.32 7.22