============================================================================= 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. HIS 8 0.900 0.952 -12.481 16.174 -99.200 -91.000 PHE 16 1.000 7.955 -2.515 10.468 -99.200 -91.000 PHE 28 1.000 6.759 9.000 6.493 -99.200 -91.000 PHE 31 1.000 14.517 -4.409 3.311 -99.200 -91.000 HIS 63 0.900 15.231 6.315 13.045 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2i0iA1 GLU 462 HA -0.00 -0.05 0.22 -0.75 4.29 3.70 2i0iA1 GLU 462 HB2 -0.00 -0.06 0.06 -0.04 2.09 2.04 2i0iA1 GLU 462 HB3 -0.00 -0.01 0.01 -0.04 1.99 1.94 2i0iA1 GLU 462 HG2 -0.00 -0.04 -0.01 -0.04 2.34 2.24 2i0iA1 GLU 462 HG3 -0.00 0.16 -0.02 -0.04 2.34 2.43 2i0iA1 PRO 463 HA -0.01 0.25 0.65 -0.51 4.44 4.81 2i0iA1 PRO 463 HB2 -0.01 -0.03 -0.05 -0.04 2.28 2.15 2i0iA1 PRO 463 HB3 -0.02 -0.10 0.07 -0.04 2.02 1.93 2i0iA1 PRO 463 HG2 -0.01 -0.01 0.03 -0.04 2.03 1.99 2i0iA1 PRO 463 HG3 -0.01 0.04 -0.01 -0.04 2.03 2.01 2i0iA1 PRO 463 HD2 -0.01 0.06 0.16 -0.04 3.68 3.85 2i0iA1 PRO 463 HD3 -0.00 0.13 0.16 -0.04 3.65 3.89 2i0iA1 ARG 464 H -0.02 0.58 0.27 -0.55 8.46 8.73 2i0iA1 ARG 464 HA -0.01 0.20 0.99 -0.75 4.34 4.77 2i0iA1 ARG 464 HB2 -0.02 -0.00 0.11 -0.04 1.90 1.94 2i0iA1 ARG 464 HB3 -0.02 -0.02 -0.03 -0.04 1.80 1.70 2i0iA1 ARG 464 HG2 -0.01 -0.02 -0.02 -0.04 1.67 1.58 2i0iA1 ARG 464 HG3 -0.01 0.09 -0.33 -0.04 1.67 1.38 2i0iA1 ARG 464 HD2 -0.02 0.10 0.05 -0.04 3.22 3.31 2i0iA1 ARG 464 HD3 -0.01 -0.02 -0.01 -0.04 3.22 3.14 2i0iA1 LYS 465 H -0.01 0.21 0.10 -0.55 8.42 8.17 2i0iA1 LYS 465 HA -0.01 0.22 0.83 -0.75 4.32 4.60 2i0iA1 LYS 465 HB2 -0.00 -0.00 0.24 -0.04 1.87 2.06 2i0iA1 LYS 465 HB3 -0.00 -0.02 0.03 -0.04 1.79 1.76 2i0iA1 LYS 465 HG2 -0.01 -0.00 -0.09 -0.04 1.46 1.32 2i0iA1 LYS 465 HG3 -0.01 0.01 -0.08 -0.04 1.46 1.33 2i0iA1 LYS 465 HD2 -0.00 0.01 0.02 -0.04 1.69 1.68 2i0iA1 LYS 465 HD3 -0.00 -0.02 -0.02 -0.04 1.68 1.59 2i0iA1 LYS 465 HE2 -0.01 -0.02 -0.05 -0.04 2.99 2.88 2i0iA1 LYS 465 HE3 -0.00 0.03 -0.03 -0.04 2.99 2.94 2i0iA1 VAL 466 H -0.02 0.64 0.13 -0.55 8.24 8.44 2i0iA1 VAL 466 HA 0.00 0.15 0.90 -0.75 4.13 4.42 2i0iA1 VAL 466 HB -0.02 -0.07 0.07 -0.04 2.12 2.05 2i0iA1 VAL 466 HG13 0.00 0.01 -0.17 -0.04 0.97 0.77 2i0iA1 VAL 466 HG23 -0.03 0.03 -0.16 -0.04 0.95 0.76 2i0iA1 VAL 467 H 0.02 0.20 0.15 -0.55 8.24 8.07 2i0iA1 VAL 467 HA -0.01 0.09 0.79 -0.75 4.13 4.24 2i0iA1 VAL 467 HB 0.05 -0.00 0.12 -0.04 2.12 2.25 2i0iA1 VAL 467 HG13 -0.03 0.00 -0.21 -0.04 0.97 0.69 2i0iA1 VAL 467 HG23 0.01 -0.01 -0.06 -0.04 0.95 0.85 2i0iA1 LEU 468 H -0.03 0.73 0.33 -0.55 8.37 8.85 2i0iA1 LEU 468 HA 0.14 0.23 0.91 -0.75 4.35 4.88 2i0iA1 LEU 468 HB2 0.05 -0.00 0.02 -0.04 1.64 1.67 2i0iA1 LEU 468 HB3 0.09 -0.09 0.04 -0.04 1.64 1.64 2i0iA1 LEU 468 HG 0.06 0.06 -0.35 -0.04 1.64 1.36 2i0iA1 LEU 468 HD13 0.20 -0.03 -0.12 -0.04 0.93 0.95 2i0iA1 LEU 468 HD23 0.09 -0.00 -0.20 -0.04 0.89 0.73 2i0iA1 HIS 469 H 0.16 0.27 0.15 -0.55 8.41 8.44 2i0iA1 HIS 469 HA 0.02 0.42 0.87 -0.75 4.63 5.17 2i0iA1 HIS 469 HB2 0.02 -0.05 0.10 -0.04 3.26 3.28 2i0iA1 HIS 469 HB3 0.01 0.05 0.05 -0.04 3.20 3.27 2i0iA1 HIS 469 HD2 0.01 -0.03 -0.02 -0.04 6.97 6.89 2i0iA1 HIS 469 HE1 0.01 -0.01 -0.17 -0.04 7.75 7.54 2i0iA1 ARG 470 H 0.04 0.25 0.19 -0.55 8.46 8.38 2i0iA1 ARG 470 HA 0.04 0.24 0.68 -0.75 4.34 4.56 2i0iA1 ARG 470 HB2 0.00 -0.04 0.11 -0.04 1.90 1.93 2i0iA1 ARG 470 HB3 0.00 -0.06 -0.08 -0.04 1.80 1.61 2i0iA1 ARG 470 HG2 0.01 0.01 0.20 -0.04 1.67 1.85 2i0iA1 ARG 470 HG3 0.01 -0.01 0.01 -0.04 1.67 1.64 2i0iA1 ARG 470 HD2 -0.00 -0.03 -0.00 -0.04 3.22 3.14 2i0iA1 ARG 470 HD3 -0.01 -0.08 0.02 -0.04 3.22 3.11 2i0iA1 GLY 471 H 0.02 0.33 0.32 -0.55 8.43 8.55 2i0iA1 GLY 471 HA2 0.02 0.27 0.86 -0.51 4.01 4.65 2i0iA1 GLY 471 HA3 0.02 0.03 0.41 -0.51 4.01 3.97 2i0iA1 SER 472 H 0.01 0.22 0.15 -0.55 8.46 8.29 2i0iA1 SER 472 HA 0.01 0.14 0.45 -0.75 4.49 4.33 2i0iA1 SER 472 HB2 0.01 0.04 0.18 -0.04 3.95 4.13 2i0iA1 SER 472 HB3 0.01 0.03 0.14 -0.04 3.93 4.06 2i0iA1 THR 473 H 0.01 -0.07 -0.92 -0.55 8.28 6.75 2i0iA1 THR 473 HA 0.01 0.25 0.85 -0.75 4.39 4.74 2i0iA1 THR 473 HB 0.03 -0.04 0.06 -0.04 4.32 4.32 2i0iA1 THR 473 HG23 0.02 0.01 -0.17 -0.04 1.22 1.04 2i0iA1 GLY 474 H -0.00 0.51 -0.01 -0.55 8.43 8.38 2i0iA1 GLY 474 HA2 -0.02 0.15 0.35 -0.51 4.01 3.98 2i0iA1 GLY 474 HA3 -0.05 0.07 0.63 -0.51 4.01 4.14 2i0iA1 LEU 475 H -0.14 0.17 0.20 -0.55 8.37 8.06 2i0iA1 LEU 475 HA 0.04 0.18 0.63 -0.75 4.35 4.44 2i0iA1 LEU 475 HB2 -0.40 0.01 0.03 -0.04 1.64 1.24 2i0iA1 LEU 475 HB3 0.19 0.02 0.01 -0.04 1.64 1.82 2i0iA1 LEU 475 HG -0.06 -0.06 -0.07 -0.04 1.64 1.41 2i0iA1 LEU 475 HD13 -0.00 0.04 -0.07 -0.04 0.93 0.86 2i0iA1 LEU 475 HD23 0.04 0.03 -0.20 -0.04 0.89 0.72 2i0iA1 GLY 476 H -0.09 0.18 0.02 -0.55 8.43 8.00 2i0iA1 GLY 476 HA2 0.06 0.13 0.29 -0.51 4.01 3.97 2i0iA1 GLY 476 HA3 0.09 -0.02 0.63 -0.51 4.01 4.20 2i0iA1 PHE 477 H -0.29 0.19 0.08 -0.55 8.34 7.78 2i0iA1 PHE 477 HA 0.19 0.21 0.71 -0.75 4.62 4.97 2i0iA1 PHE 477 HB2 0.07 0.05 0.07 -0.04 3.15 3.30 2i0iA1 PHE 477 HB3 0.04 0.00 -0.20 -0.04 3.06 2.86 2i0iA1 PHE 477 HD2 0.04 0.15 -0.43 -0.04 7.28 6.99 2i0iA1 PHE 477 HE2 0.01 0.01 -0.19 -0.04 7.38 7.17 2i0iA1 PHE 477 HZ -0.00 0.02 -0.14 -0.04 7.32 7.16 2i0iA1 ASN 478 H 0.41 0.39 0.24 -0.55 8.53 9.02 2i0iA1 ASN 478 HA 0.08 0.16 0.74 -0.75 4.76 4.99 2i0iA1 ASN 478 HB2 0.19 -0.08 -0.04 -0.04 2.88 2.91 2i0iA1 ASN 478 HB3 0.09 0.08 0.10 -0.04 2.79 3.02 2i0iA1 ASN 478 HD21 -0.25 0.01 -0.07 -0.04 7.03 6.68 2i0iA1 ASN 478 HD22 -0.11 0.04 -0.06 -0.04 7.74 7.57 2i0iA1 ILE 479 H 0.12 0.26 0.22 -0.55 8.25 8.30 2i0iA1 ILE 479 HA 0.15 0.35 0.86 -0.75 4.18 4.78 2i0iA1 ILE 479 HB -0.03 -0.00 -0.03 -0.04 1.89 1.78 2i0iA1 ILE 479 HG12 0.05 -0.02 -0.05 -0.04 1.49 1.43 2i0iA1 ILE 479 HG13 -0.07 -0.00 -0.17 -0.04 1.21 0.92 2i0iA1 ILE 479 HG23 0.24 0.01 -0.34 -0.04 0.93 0.80 2i0iA1 ILE 479 HD13 -0.09 -0.00 -0.19 -0.04 0.88 0.56 2i0iA1 VAL 480 H 0.06 0.41 0.33 -0.55 8.24 8.50 2i0iA1 VAL 480 HA 0.11 0.11 0.70 -0.75 4.13 4.29 2i0iA1 VAL 480 HB 0.12 -0.03 0.10 -0.04 2.12 2.28 2i0iA1 VAL 480 HG13 0.12 -0.01 -0.18 -0.04 0.97 0.87 2i0iA1 VAL 480 HG23 0.15 0.05 -0.11 -0.04 0.95 1.00 2i0iA1 GLY 481 H 0.13 0.14 0.21 -0.55 8.43 8.37 2i0iA1 GLY 481 HA2 0.13 0.01 0.35 -0.51 4.01 3.99 2i0iA1 GLY 481 HA3 0.11 0.67 1.10 -0.51 4.01 5.38 2i0iA1 GLY 482 H 0.01 0.50 -0.04 -0.55 8.43 8.35 2i0iA1 GLY 482 HA2 -0.00 0.38 0.40 -0.51 4.01 4.28 2i0iA1 GLY 482 HA3 -0.01 0.01 0.03 -0.51 4.01 3.53 2i0iA1 GLU 483 H 0.09 0.03 -1.79 -0.55 8.60 6.39 2i0iA1 GLU 483 HA 0.08 0.02 0.38 -0.75 4.29 4.02 2i0iA1 GLU 483 HB2 0.08 -0.02 -0.02 -0.04 2.09 2.10 2i0iA1 GLU 483 HB3 0.06 0.05 0.16 -0.04 1.99 2.23 2i0iA1 GLU 483 HG2 0.22 0.34 0.18 -0.04 2.34 3.03 2i0iA1 GLU 483 HG3 0.13 -0.03 0.11 -0.04 2.34 2.51 2i0iA1 ASP 484 H 0.05 -0.23 -0.92 -0.55 8.40 6.75 2i0iA1 ASP 484 HA 0.03 0.11 0.27 -0.75 4.63 4.29 2i0iA1 ASP 484 HB2 0.04 -0.04 -0.54 -0.04 2.71 2.13 2i0iA1 ASP 484 HB3 0.03 -0.01 0.08 -0.04 2.70 2.76 2i0iA1 GLY 485 H 0.03 0.11 0.03 -0.55 8.43 8.05 2i0iA1 GLY 485 HA2 0.01 0.27 0.41 -0.51 4.01 4.18 2i0iA1 GLY 485 HA3 0.02 0.16 0.58 -0.51 4.01 4.25 2i0iA1 GLU 486 H 0.05 -0.11 -0.46 -0.55 8.60 7.53 2i0iA1 GLU 486 HA 0.07 0.17 0.47 -0.75 4.29 4.24 2i0iA1 GLU 486 HB2 0.13 0.05 0.10 -0.04 2.09 2.33 2i0iA1 GLU 486 HB3 0.07 0.04 -0.03 -0.04 1.99 2.03 2i0iA1 GLU 486 HG2 0.21 0.18 -0.24 -0.04 2.34 2.44 2i0iA1 GLU 486 HG3 0.11 0.03 -0.07 -0.04 2.34 2.37 2i0iA1 GLY 487 H 0.00 -0.11 -0.43 -0.55 8.43 7.34 2i0iA1 GLY 487 HA2 -0.13 0.28 0.38 -0.51 4.01 4.04 2i0iA1 GLY 487 HA3 -0.22 0.20 0.63 -0.51 4.01 4.12 2i0iA1 ILE 488 H -0.35 0.33 0.23 -0.55 8.25 7.92 2i0iA1 ILE 488 HA -0.17 0.27 0.90 -0.75 4.18 4.42 2i0iA1 ILE 488 HB -0.18 0.00 0.12 -0.04 1.89 1.79 2i0iA1 ILE 488 HG12 -0.14 0.18 0.01 -0.04 1.49 1.50 2i0iA1 ILE 488 HG13 -0.10 -0.04 -0.08 -0.04 1.21 0.96 2i0iA1 ILE 488 HG23 -0.10 -0.02 -0.14 -0.04 0.93 0.63 2i0iA1 ILE 488 HD13 -0.13 -0.01 -0.53 -0.04 0.88 0.17 2i0iA1 PHE 489 H 0.06 0.49 0.36 -0.55 8.34 8.70 2i0iA1 PHE 489 HA -0.02 0.27 1.11 -0.75 4.62 5.23 2i0iA1 PHE 489 HB2 0.01 -0.10 -0.05 -0.04 3.15 2.96 2i0iA1 PHE 489 HB3 -0.00 0.12 -0.14 -0.04 3.06 3.00 2i0iA1 PHE 489 HD2 -0.01 0.08 -0.21 -0.04 7.28 7.10 2i0iA1 PHE 489 HE2 -0.01 0.02 -0.10 -0.04 7.38 7.25 2i0iA1 PHE 489 HZ -0.00 0.05 0.00 -0.04 7.32 7.33 2i0iA1 ILE 490 H 0.07 0.89 0.19 -0.55 8.25 8.85 2i0iA1 ILE 490 HA 0.12 0.19 0.45 -0.75 4.18 4.18 2i0iA1 ILE 490 HB -0.00 -0.07 0.12 -0.04 1.89 1.90 2i0iA1 ILE 490 HG12 -0.25 -0.04 -0.15 -0.04 1.49 1.01 2i0iA1 ILE 490 HG13 -0.52 0.01 -0.11 -0.04 1.21 0.55 2i0iA1 ILE 490 HG23 0.04 -0.02 -0.35 -0.04 0.93 0.56 2i0iA1 ILE 490 HD13 -0.15 -0.04 -0.17 -0.04 0.88 0.48 2i0iA1 SER 491 H 0.21 0.62 0.08 -0.55 8.46 8.84 2i0iA1 SER 491 HA 0.13 0.19 0.66 -0.75 4.49 4.71 2i0iA1 SER 491 HB2 0.14 0.02 -0.29 -0.04 3.95 3.77 2i0iA1 SER 491 HB3 0.16 -0.13 -0.25 -0.04 3.93 3.66 2i0iA1 PHE 492 H 0.26 0.17 -0.02 -0.55 8.34 8.19 2i0iA1 PHE 492 HA 0.05 0.04 0.40 -0.75 4.62 4.36 2i0iA1 PHE 492 HB2 0.05 0.24 0.29 -0.04 3.15 3.68 2i0iA1 PHE 492 HB3 0.07 -0.14 -0.45 -0.04 3.06 2.49 2i0iA1 PHE 492 HD2 0.05 -0.10 -0.25 -0.04 7.28 6.95 2i0iA1 PHE 492 HE2 0.03 -0.05 -0.17 -0.04 7.38 7.16 2i0iA1 PHE 492 HZ 0.02 -0.05 -0.03 -0.04 7.32 7.23 2i0iA1 ILE 493 H -0.55 0.21 0.16 -0.55 8.25 7.52 2i0iA1 ILE 493 HA 0.01 0.24 1.03 -0.75 4.18 4.70 2i0iA1 ILE 493 HB -0.22 -0.01 0.08 -0.04 1.89 1.70 2i0iA1 ILE 493 HG12 -0.07 -0.19 -0.20 -0.04 1.49 0.99 2i0iA1 ILE 493 HG13 -0.07 0.16 -0.04 -0.04 1.21 1.21 2i0iA1 ILE 493 HG23 -0.07 0.01 -0.17 -0.04 0.93 0.66 2i0iA1 ILE 493 HD13 -0.00 0.01 -0.25 -0.04 0.88 0.59 2i0iA1 LEU 494 H 0.03 0.80 0.35 -0.55 8.37 9.00 2i0iA1 LEU 494 HA -0.01 0.11 0.70 -0.75 4.35 4.40 2i0iA1 LEU 494 HB2 0.23 -0.02 -0.07 -0.04 1.64 1.74 2i0iA1 LEU 494 HB3 0.09 -0.09 0.21 -0.04 1.64 1.81 2i0iA1 LEU 494 HG 0.07 0.13 -0.29 -0.04 1.64 1.51 2i0iA1 LEU 494 HD13 0.19 0.00 -0.01 -0.04 0.93 1.07 2i0iA1 LEU 494 HD23 0.06 -0.01 -0.05 -0.04 0.89 0.85 2i0iA1 ALA 495 H -0.02 0.19 0.18 -0.55 8.40 8.20 2i0iA1 ALA 495 HA -0.03 0.02 0.43 -0.75 4.34 4.01 2i0iA1 ALA 495 HB3 -0.00 0.03 0.13 -0.04 1.41 1.52 2i0iA1 GLY 496 H -0.00 0.15 0.20 -0.55 8.43 8.23 2i0iA1 GLY 496 HA2 0.01 0.02 0.38 -0.51 4.01 3.91 2i0iA1 GLY 496 HA3 0.01 0.16 0.74 -0.51 4.01 4.42 2i0iA1 GLY 497 H 0.03 0.37 -0.42 -0.55 8.43 7.86 2i0iA1 GLY 497 HA2 0.04 0.08 0.24 -0.51 4.01 3.86 2i0iA1 GLY 497 HA3 0.05 -0.02 0.29 -0.51 4.01 3.83 2i0iA1 PRO 498 HA 0.06 0.10 0.44 -0.51 4.44 4.53 2i0iA1 PRO 498 HB2 0.11 0.03 0.12 -0.04 2.28 2.50 2i0iA1 PRO 498 HB3 0.10 -0.02 0.20 -0.04 2.02 2.25 2i0iA1 PRO 498 HG2 0.06 0.14 0.27 -0.04 2.03 2.45 2i0iA1 PRO 498 HG3 0.06 0.07 0.18 -0.04 2.03 2.30 2i0iA1 PRO 498 HD2 0.06 0.06 -0.48 -0.04 3.68 3.29 2i0iA1 PRO 498 HD3 0.04 0.02 0.06 -0.04 3.65 3.73 2i0iA1 ALA 499 H 0.13 0.39 -0.03 -0.55 8.40 8.34 2i0iA1 ALA 499 HA 0.08 0.07 0.38 -0.75 4.34 4.11 2i0iA1 ALA 499 HB3 0.23 -0.00 -0.04 -0.04 1.41 1.56 2i0iA1 ASP 500 H 0.05 0.10 -0.11 -0.55 8.40 7.89 2i0iA1 ASP 500 HA -0.02 0.03 0.35 -0.75 4.63 4.24 2i0iA1 ASP 500 HB2 -0.02 0.12 0.05 -0.04 2.71 2.82 2i0iA1 ASP 500 HB3 0.01 0.09 0.11 -0.04 2.70 2.87 2i0iA1 LEU 501 H 0.02 0.63 -0.18 -0.55 8.37 8.29 2i0iA1 LEU 501 HA 0.00 -0.01 0.30 -0.75 4.35 3.88 2i0iA1 LEU 501 HB2 0.02 0.07 0.00 -0.04 1.64 1.69 2i0iA1 LEU 501 HB3 0.01 -0.04 0.03 -0.04 1.64 1.60 2i0iA1 LEU 501 HG 0.02 0.32 -0.15 -0.04 1.64 1.79 2i0iA1 LEU 501 HD13 0.01 -0.02 -0.01 -0.04 0.93 0.87 2i0iA1 LEU 501 HD23 0.00 -0.05 -0.00 -0.04 0.89 0.80 2i0iA1 SER 502 H 0.02 0.35 -0.56 -0.55 8.46 7.72 2i0iA1 SER 502 HA 0.01 0.07 0.55 -0.75 4.49 4.37 2i0iA1 SER 502 HB2 0.01 0.09 0.16 -0.04 3.95 4.17 2i0iA1 SER 502 HB3 0.01 -0.10 0.07 -0.04 3.93 3.86 2i0iA1 GLY 503 H -0.01 0.56 -0.16 -0.55 8.43 8.28 2i0iA1 GLY 503 HA2 -0.02 -0.01 0.33 -0.51 4.01 3.81 2i0iA1 GLY 503 HA3 -0.01 0.02 0.32 -0.51 4.01 3.83 2i0iA1 GLU 504 H -0.02 0.05 -0.56 -0.55 8.60 7.52 2i0iA1 GLU 504 HA -0.02 0.22 0.87 -0.75 4.29 4.60 2i0iA1 GLU 504 HB2 -0.01 -0.00 -0.06 -0.04 2.09 1.97 2i0iA1 GLU 504 HB3 -0.02 -0.09 0.09 -0.04 1.99 1.93 2i0iA1 GLU 504 HG2 -0.01 0.05 0.02 -0.04 2.34 2.36 2i0iA1 GLU 504 HG3 -0.01 0.21 -0.06 -0.04 2.34 2.44 2i0iA1 LEU 505 H -0.04 0.22 -0.10 -0.55 8.37 7.90 2i0iA1 LEU 505 HA -0.08 0.14 0.69 -0.75 4.35 4.35 2i0iA1 LEU 505 HB2 -0.12 -0.03 -0.06 -0.04 1.64 1.40 2i0iA1 LEU 505 HB3 -0.22 -0.03 -0.11 -0.04 1.64 1.24 2i0iA1 LEU 505 HG -0.08 0.00 -0.61 -0.04 1.64 0.92 2i0iA1 LEU 505 HD13 -0.19 -0.00 -0.14 -0.04 0.93 0.55 2i0iA1 LEU 505 HD23 -0.13 0.02 -0.03 -0.04 0.89 0.71 2i0iA1 ARG 506 H -0.06 0.21 0.07 -0.55 8.46 8.13 2i0iA1 ARG 506 HA -0.05 0.18 0.85 -0.75 4.34 4.57 2i0iA1 ARG 506 HB2 -0.03 -0.01 0.04 -0.04 1.90 1.86 2i0iA1 ARG 506 HB3 -0.03 0.06 -0.20 -0.04 1.80 1.59 2i0iA1 ARG 506 HG2 -0.02 -0.04 -0.11 -0.04 1.67 1.46 2i0iA1 ARG 506 HG3 -0.01 0.06 -0.29 -0.04 1.67 1.39 2i0iA1 ARG 506 HD2 -0.01 0.03 -0.08 -0.04 3.22 3.12 2i0iA1 ARG 506 HD3 -0.02 0.01 -0.10 -0.04 3.22 3.07 2i0iA1 LYS 507 H -0.03 0.13 0.05 -0.55 8.42 8.01 2i0iA1 LYS 507 HA 0.03 -0.02 0.16 -0.75 4.32 3.74 2i0iA1 LYS 507 HB2 0.00 -0.10 0.06 -0.04 1.87 1.79 2i0iA1 LYS 507 HB3 0.01 0.03 0.08 -0.04 1.79 1.87 2i0iA1 LYS 507 HG2 0.05 0.07 -0.20 -0.04 1.46 1.34 2i0iA1 LYS 507 HG3 0.10 -0.05 -0.49 -0.04 1.46 0.98 2i0iA1 LYS 507 HD2 0.09 -0.11 -0.00 -0.04 1.69 1.63 2i0iA1 LYS 507 HD3 0.04 -0.02 -0.02 -0.04 1.68 1.64 2i0iA1 LYS 507 HE2 0.06 -0.02 -0.03 -0.04 2.99 2.96 2i0iA1 LYS 507 HE3 0.13 0.35 0.05 -0.04 2.99 3.48 2i0iA1 GLY 508 H 0.06 0.45 0.26 -0.55 8.43 8.65 2i0iA1 GLY 508 HA2 0.03 -0.00 0.31 -0.51 4.01 3.84 2i0iA1 GLY 508 HA3 0.02 0.18 0.86 -0.51 4.01 4.55 2i0iA1 ASP 509 H 0.02 0.60 0.06 -0.55 8.40 8.53 2i0iA1 ASP 509 HA 0.05 0.07 0.44 -0.75 4.63 4.43 2i0iA1 ASP 509 HB2 -0.07 -0.07 0.12 -0.04 2.71 2.64 2i0iA1 ASP 509 HB3 -0.05 0.03 0.05 -0.04 2.70 2.69 2i0iA1 ARG 510 H 0.05 0.12 0.26 -0.55 8.46 8.34 2i0iA1 ARG 510 HA -0.24 0.28 1.12 -0.75 4.34 4.75 2i0iA1 ARG 510 HB2 0.13 0.04 0.08 -0.04 1.90 2.12 2i0iA1 ARG 510 HB3 -0.04 -0.10 0.12 -0.04 1.80 1.75 2i0iA1 ARG 510 HG2 -0.33 0.01 -0.23 -0.04 1.67 1.09 2i0iA1 ARG 510 HG3 -1.16 0.14 0.07 -0.04 1.67 0.68 2i0iA1 ARG 510 HD2 -0.04 0.02 -0.00 -0.04 3.22 3.16 2i0iA1 ARG 510 HD3 -0.07 -0.07 -0.04 -0.04 3.22 2.99 2i0iA1 ILE 511 H -0.26 0.61 0.20 -0.55 8.25 8.25 2i0iA1 ILE 511 HA -0.10 0.11 0.72 -0.75 4.18 4.17 2i0iA1 ILE 511 HB -0.11 -0.03 0.07 -0.04 1.89 1.78 2i0iA1 ILE 511 HG12 -0.09 0.03 -0.17 -0.04 1.49 1.21 2i0iA1 ILE 511 HG13 -0.10 -0.01 -0.24 -0.04 1.21 0.82 2i0iA1 ILE 511 HG23 -0.03 -0.01 -0.26 -0.04 0.93 0.60 2i0iA1 ILE 511 HD13 0.12 -0.01 -0.20 -0.04 0.88 0.74 2i0iA1 ILE 512 H -0.07 0.67 0.45 -0.55 8.25 8.75 2i0iA1 ILE 512 HA -0.08 0.08 0.65 -0.75 4.18 4.08 2i0iA1 ILE 512 HB -0.04 0.09 0.02 -0.04 1.89 1.93 2i0iA1 ILE 512 HG12 -0.03 0.01 -0.04 -0.04 1.49 1.39 2i0iA1 ILE 512 HG13 -0.06 0.00 -0.09 -0.04 1.21 1.02 2i0iA1 ILE 512 HG23 -0.03 -0.02 -0.09 -0.04 0.93 0.75 2i0iA1 ILE 512 HD13 -0.05 -0.05 -0.05 -0.04 0.88 0.69 2i0iA1 SER 513 H -0.04 0.41 0.25 -0.55 8.46 8.54 2i0iA1 SER 513 HA -0.02 0.12 0.51 -0.75 4.49 4.34 2i0iA1 SER 513 HB2 -0.02 0.15 -0.57 -0.04 3.95 3.48 2i0iA1 SER 513 HB3 -0.02 0.01 -0.40 -0.04 3.93 3.48 2i0iA1 VAL 514 H -0.01 0.64 0.21 -0.55 8.24 8.53 2i0iA1 VAL 514 HA 0.00 0.21 0.93 -0.75 4.13 4.52 2i0iA1 VAL 514 HB 0.00 0.02 -0.01 -0.04 2.12 2.09 2i0iA1 VAL 514 HG13 0.01 0.02 -0.13 -0.04 0.97 0.83 2i0iA1 VAL 514 HG23 0.02 -0.02 -0.19 -0.04 0.95 0.73 2i0iA1 ASN 515 H -0.01 0.58 0.27 -0.55 8.53 8.83 2i0iA1 ASN 515 HA -0.01 0.01 0.43 -0.75 4.76 4.44 2i0iA1 ASN 515 HB2 -0.01 0.03 -0.04 -0.04 2.88 2.82 2i0iA1 ASN 515 HB3 -0.01 0.02 0.24 -0.04 2.79 2.99 2i0iA1 ASN 515 HD21 -0.02 0.19 0.18 -0.04 7.03 7.34 2i0iA1 ASN 515 HD22 -0.01 -0.06 0.10 -0.04 7.74 7.73 2i0iA1 SER 516 H -0.01 0.10 -0.29 -0.55 8.46 7.71 2i0iA1 SER 516 HA -0.01 -0.03 0.21 -0.75 4.49 3.90 2i0iA1 SER 516 HB2 -0.01 -0.06 -0.10 -0.04 3.95 3.74 2i0iA1 SER 516 HB3 -0.01 0.30 -0.06 -0.04 3.93 4.12 2i0iA1 VAL 517 H -0.01 0.89 -0.55 -0.55 8.24 8.02 2i0iA1 VAL 517 HA -0.01 0.05 0.78 -0.75 4.13 4.20 2i0iA1 VAL 517 HB -0.01 0.04 0.14 -0.04 2.12 2.25 2i0iA1 VAL 517 HG13 -0.01 -0.01 -0.09 -0.04 0.97 0.82 2i0iA1 VAL 517 HG23 -0.01 0.06 0.03 -0.04 0.95 0.99 2i0iA1 ASP 518 H -0.01 0.14 0.20 -0.55 8.40 8.19 2i0iA1 ASP 518 HA -0.02 0.17 0.61 -0.75 4.63 4.64 2i0iA1 ASP 518 HB2 -0.01 0.07 0.14 -0.04 2.71 2.87 2i0iA1 ASP 518 HB3 -0.01 -0.01 0.20 -0.04 2.70 2.84 2i0iA1 LEU 519 H -0.04 0.87 0.34 -0.55 8.37 9.00 2i0iA1 LEU 519 HA -0.03 0.08 0.85 -0.75 4.35 4.50 2i0iA1 LEU 519 HB2 -0.06 0.15 -0.24 -0.04 1.64 1.45 2i0iA1 LEU 519 HB3 -0.05 -0.08 0.08 -0.04 1.64 1.55 2i0iA1 LEU 519 HG -0.02 -0.04 -0.22 -0.04 1.64 1.32 2i0iA1 LEU 519 HD13 -0.01 -0.03 -0.11 -0.04 0.93 0.73 2i0iA1 LEU 519 HD23 -0.01 0.04 -0.40 -0.04 0.89 0.48 2i0iA1 ARG 520 H -0.04 0.11 0.13 -0.55 8.46 8.11 2i0iA1 ARG 520 HA -0.09 0.16 0.59 -0.75 4.34 4.25 2i0iA1 ARG 520 HB2 -0.03 -0.08 0.18 -0.04 1.90 1.93 2i0iA1 ARG 520 HB3 -0.03 0.07 0.01 -0.04 1.80 1.81 2i0iA1 ARG 520 HG2 -0.03 0.04 0.06 -0.04 1.67 1.69 2i0iA1 ARG 520 HG3 -0.06 0.04 0.13 -0.04 1.67 1.73 2i0iA1 ARG 520 HD2 -0.03 0.01 0.06 -0.04 3.22 3.22 2i0iA1 ARG 520 HD3 -0.03 -0.02 0.15 -0.04 3.22 3.28 2i0iA1 ALA 521 H -0.02 0.02 -0.04 -0.55 8.40 7.81 2i0iA1 ALA 521 HA -0.01 0.29 0.76 -0.75 4.34 4.62 2i0iA1 ALA 521 HB3 -0.01 0.00 0.05 -0.04 1.41 1.41 2i0iA1 ALA 522 H -0.03 -0.07 -0.39 -0.55 8.40 7.37 2i0iA1 ALA 522 HA -0.01 -0.01 0.31 -0.75 4.34 3.88 2i0iA1 ALA 522 HB3 -0.03 0.06 0.01 -0.04 1.41 1.41 2i0iA1 SER 523 H 0.01 0.03 0.16 -0.55 8.46 8.11 2i0iA1 SER 523 HA 0.03 0.38 0.79 -0.75 4.49 4.94 2i0iA1 SER 523 HB2 0.05 0.01 0.17 -0.04 3.95 4.13 2i0iA1 SER 523 HB3 0.02 0.12 0.13 -0.04 3.93 4.16 2i0iA1 HIS 524 H 0.13 0.27 0.01 -0.55 8.41 8.27 2i0iA1 HIS 524 HA 0.01 0.14 0.24 -0.75 4.63 4.27 2i0iA1 HIS 524 HB2 0.02 0.13 0.12 -0.04 3.26 3.50 2i0iA1 HIS 524 HB3 0.01 -0.10 0.16 -0.04 3.20 3.23 2i0iA1 HIS 524 HD2 0.01 -0.10 -0.31 -0.04 6.97 6.53 2i0iA1 HIS 524 HE1 0.03 0.09 0.08 -0.04 7.75 7.91 2i0iA1 GLU 525 H 0.13 0.19 0.02 -0.55 8.60 8.39 2i0iA1 GLU 525 HA 0.10 0.07 0.31 -0.75 4.29 4.02 2i0iA1 GLU 525 HB2 0.03 0.04 0.11 -0.04 2.09 2.22 2i0iA1 GLU 525 HB3 0.03 0.02 -0.02 -0.04 1.99 1.99 2i0iA1 GLU 525 HG2 0.02 -0.05 0.04 -0.04 2.34 2.32 2i0iA1 GLU 525 HG3 0.01 0.04 0.03 -0.04 2.34 2.38 2i0iA1 GLN 526 H 0.05 -0.01 -0.84 -0.55 8.47 7.12 2i0iA1 GLN 526 HA 0.02 0.09 0.37 -0.75 4.36 4.07 2i0iA1 GLN 526 HB2 0.01 0.05 0.07 -0.04 2.15 2.24 2i0iA1 GLN 526 HB3 0.00 0.08 -0.04 -0.04 2.02 2.02 2i0iA1 GLN 526 HG2 0.01 0.09 0.01 -0.04 2.40 2.46 2i0iA1 GLN 526 HG3 0.02 -0.05 -0.02 -0.04 2.39 2.30 2i0iA1 GLN 526 HE21 0.00 0.05 -0.01 -0.04 6.97 6.97 2i0iA1 GLN 526 HE22 0.00 0.04 0.00 -0.04 7.69 7.70 2i0iA1 ALA 527 H 0.01 0.59 -0.09 -0.55 8.40 8.36 2i0iA1 ALA 527 HA -0.01 0.08 0.53 -0.75 4.34 4.19 2i0iA1 ALA 527 HB3 -0.05 0.01 -0.01 -0.04 1.41 1.32 2i0iA1 ALA 528 H 0.05 0.63 -0.02 -0.55 8.40 8.51 2i0iA1 ALA 528 HA 0.03 0.02 0.29 -0.75 4.34 3.92 2i0iA1 ALA 528 HB3 0.11 0.00 0.02 -0.04 1.41 1.50 2i0iA1 ALA 529 H 0.03 0.69 -0.15 -0.55 8.40 8.42 2i0iA1 ALA 529 HA 0.00 0.02 0.37 -0.75 4.34 3.98 2i0iA1 ALA 529 HB3 0.01 0.01 0.04 -0.04 1.41 1.43 2i0iA1 ALA 530 H 0.01 0.35 -0.30 -0.55 8.40 7.91 2i0iA1 ALA 530 HA -0.00 0.02 0.30 -0.75 4.34 3.91 2i0iA1 ALA 530 HB3 0.00 0.03 0.08 -0.04 1.41 1.48 2i0iA1 LEU 531 H 0.00 0.69 -0.18 -0.55 8.37 8.34 2i0iA1 LEU 531 HA 0.01 -0.01 0.37 -0.75 4.35 3.97 2i0iA1 LEU 531 HB2 -0.01 0.15 0.09 -0.04 1.64 1.83 2i0iA1 LEU 531 HB3 -0.04 -0.09 -0.06 -0.04 1.64 1.41 2i0iA1 LEU 531 HG 0.03 0.08 -0.04 -0.04 1.64 1.68 2i0iA1 LEU 531 HD13 0.08 -0.03 -0.17 -0.04 0.93 0.76 2i0iA1 LEU 531 HD23 0.11 -0.02 -0.09 -0.04 0.89 0.85 2i0iA1 LYS 532 H -0.01 0.50 -0.23 -0.55 8.42 8.12 2i0iA1 LYS 532 HA -0.03 -0.05 0.37 -0.75 4.32 3.86 2i0iA1 LYS 532 HB2 -0.01 0.05 0.11 -0.04 1.87 1.98 2i0iA1 LYS 532 HB3 -0.01 0.16 0.18 -0.04 1.79 2.07 2i0iA1 LYS 532 HG2 -0.01 0.01 -0.17 -0.04 1.46 1.25 2i0iA1 LYS 532 HG3 -0.02 -0.06 0.05 -0.04 1.46 1.39 2i0iA1 LYS 532 HD2 -0.01 -0.03 -0.05 -0.04 1.69 1.56 2i0iA1 LYS 532 HD3 -0.01 -0.01 -0.04 -0.04 1.68 1.58 2i0iA1 LYS 532 HE2 -0.01 0.00 -0.03 -0.04 2.99 2.91 2i0iA1 LYS 532 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 2i0iA1 ASN 533 H -0.01 0.49 -0.26 -0.55 8.53 8.21 2i0iA1 ASN 533 HA -0.01 0.13 0.88 -0.75 4.76 5.01 2i0iA1 ASN 533 HB2 -0.00 0.04 0.05 -0.04 2.88 2.93 2i0iA1 ASN 533 HB3 -0.01 -0.06 0.15 -0.04 2.79 2.84 2i0iA1 ASN 533 HD21 -0.00 -0.10 -0.04 -0.04 7.03 6.85 2i0iA1 ASN 533 HD22 -0.00 0.02 -0.08 -0.04 7.74 7.63 2i0iA1 ALA 534 H -0.01 0.40 -0.39 -0.55 8.40 7.85 2i0iA1 ALA 534 HA -0.01 0.05 0.39 -0.75 4.34 4.01 2i0iA1 ALA 534 HB3 -0.01 -0.00 0.08 -0.04 1.41 1.44 2i0iA1 GLY 535 H -0.01 0.04 -0.74 -0.55 8.43 7.18 2i0iA1 GLY 535 HA2 -0.01 0.03 0.21 -0.51 4.01 3.73 2i0iA1 GLY 535 HA3 -0.02 0.14 0.73 -0.51 4.01 4.35 2i0iA1 GLN 536 H -0.02 0.13 0.14 -0.55 8.47 8.18 2i0iA1 GLN 536 HA -0.01 0.14 0.75 -0.75 4.36 4.49 2i0iA1 GLN 536 HB2 0.01 0.00 0.10 -0.04 2.15 2.21 2i0iA1 GLN 536 HB3 0.03 0.03 0.11 -0.04 2.02 2.16 2i0iA1 GLN 536 HG2 0.00 -0.04 -0.02 -0.04 2.40 2.30 2i0iA1 GLN 536 HG3 0.02 0.02 0.02 -0.04 2.39 2.41 2i0iA1 GLN 536 HE21 0.01 0.01 -0.01 -0.04 6.97 6.94 2i0iA1 GLN 536 HE22 0.02 0.02 0.04 -0.04 7.69 7.73 2i0iA1 ALA 537 H -0.06 0.05 -0.06 -0.55 8.40 7.79 2i0iA1 ALA 537 HA -0.42 0.35 0.90 -0.75 4.34 4.42 2i0iA1 ALA 537 HB3 -0.11 -0.00 0.11 -0.04 1.41 1.37 2i0iA1 VAL 538 H -0.14 0.28 -0.22 -0.55 8.24 7.61 2i0iA1 VAL 538 HA -0.04 0.18 0.62 -0.75 4.13 4.14 2i0iA1 VAL 538 HB -0.00 -0.09 0.01 -0.04 2.12 1.99 2i0iA1 VAL 538 HG13 0.02 -0.00 -0.19 -0.04 0.97 0.76 2i0iA1 VAL 538 HG23 -0.02 0.01 -0.31 -0.04 0.95 0.59 2i0iA1 THR 539 H -0.03 0.21 0.23 -0.55 8.28 8.14 2i0iA1 THR 539 HA -0.02 0.14 0.69 -0.75 4.39 4.45 2i0iA1 THR 539 HB -0.01 -0.12 0.25 -0.04 4.32 4.39 2i0iA1 THR 539 HG23 -0.01 0.01 -0.21 -0.04 1.22 0.96 2i0iA1 ILE 540 H -0.00 0.69 0.22 -0.55 8.25 8.61 2i0iA1 ILE 540 HA 0.00 0.18 1.03 -0.75 4.18 4.64 2i0iA1 ILE 540 HB -0.00 0.20 0.13 -0.04 1.89 2.18 2i0iA1 ILE 540 HG12 0.06 -0.01 -0.22 -0.04 1.49 1.29 2i0iA1 ILE 540 HG13 0.11 -0.04 -0.10 -0.04 1.21 1.14 2i0iA1 ILE 540 HG23 -0.06 -0.03 -0.30 -0.04 0.93 0.50 2i0iA1 ILE 540 HD13 0.07 -0.01 -0.09 -0.04 0.88 0.82 2i0iA1 VAL 541 H -0.02 0.59 0.34 -0.55 8.24 8.60 2i0iA1 VAL 541 HA -0.02 0.57 1.12 -0.75 4.13 5.05 2i0iA1 VAL 541 HB -0.02 -0.03 0.12 -0.04 2.12 2.15 2i0iA1 VAL 541 HG13 -0.02 -0.03 -0.15 -0.04 0.97 0.73 2i0iA1 VAL 541 HG23 -0.01 0.01 -0.18 -0.04 0.95 0.72 2i0iA1 ALA 542 H -0.04 0.51 0.23 -0.55 8.40 8.55 2i0iA1 ALA 542 HA -0.06 0.21 0.88 -0.75 4.34 4.63 2i0iA1 ALA 542 HB3 -0.08 0.00 -0.03 -0.04 1.41 1.27