============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. HIS 19 0.900 -4.543 0.732 1.055 -99.200 -91.000 PHE 25 1.000 -10.256 -13.183 3.733 -99.200 -91.000 PHE 35 1.000 2.335 -7.952 -4.440 -99.200 -91.000 HIS 47 0.900 2.762 1.445 9.857 -99.200 -91.000 PHE 64 1.000 7.523 2.127 -1.137 -99.200 -91.000 HIS 77 0.900 -3.009 -0.858 -10.470 -99.200 -91.000 PHE 87 1.000 -7.750 -4.463 -8.501 -99.200 -91.000 HIS 89 0.900 -5.774 1.949 -5.240 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cpyA8 GLY 529 HA2 -0.00 -0.04 0.11 -0.51 4.01 3.57 2cpyA8 GLY 529 HA3 -0.00 -0.02 0.21 -0.51 4.01 3.69 2cpyA8 SER 530 H 0.00 0.18 0.01 -0.55 8.46 8.10 2cpyA8 SER 530 HA 0.00 0.14 0.89 -0.75 4.49 4.77 2cpyA8 SER 530 HB2 0.00 -0.05 0.18 -0.04 3.95 4.04 2cpyA8 SER 530 HB3 0.00 0.09 0.07 -0.04 3.93 4.05 2cpyA8 SER 531 H 0.00 0.21 -0.02 -0.55 8.46 8.10 2cpyA8 SER 531 HA -0.00 -0.06 0.37 -0.75 4.49 4.05 2cpyA8 SER 531 HB2 -0.00 0.01 0.07 -0.04 3.95 3.99 2cpyA8 SER 531 HB3 0.00 0.01 0.12 -0.04 3.93 4.02 2cpyA8 GLY 532 H -0.00 0.02 0.19 -0.55 8.43 8.09 2cpyA8 GLY 532 HA2 0.00 -0.08 0.40 -0.51 4.01 3.82 2cpyA8 GLY 532 HA3 0.00 0.08 0.40 -0.51 4.01 3.98 2cpyA8 SER 533 H 0.00 -0.03 0.14 -0.55 8.46 8.02 2cpyA8 SER 533 HA 0.00 0.29 0.86 -0.75 4.49 4.88 2cpyA8 SER 533 HB2 -0.00 0.07 -0.10 -0.04 3.95 3.88 2cpyA8 SER 533 HB3 -0.00 -0.11 0.12 -0.04 3.93 3.89 2cpyA8 SER 534 H -0.00 0.01 0.17 -0.55 8.46 8.09 2cpyA8 SER 534 HA -0.00 0.08 0.46 -0.75 4.49 4.27 2cpyA8 SER 534 HB2 -0.00 0.05 0.01 -0.04 3.95 3.97 2cpyA8 SER 534 HB3 -0.00 0.03 0.13 -0.04 3.93 4.05 2cpyA8 GLY 535 H -0.00 0.19 0.16 -0.55 8.43 8.23 2cpyA8 GLY 535 HA2 0.00 0.12 0.60 -0.51 4.01 4.22 2cpyA8 GLY 535 HA3 -0.00 0.06 0.37 -0.51 4.01 3.93 2cpyA8 GLU 536 H 0.00 0.39 -0.12 -0.55 8.60 8.32 2cpyA8 GLU 536 HA -0.00 0.04 0.34 -0.75 4.29 3.91 2cpyA8 GLU 536 HB2 0.00 -0.01 0.07 -0.04 2.09 2.11 2cpyA8 GLU 536 HB3 0.00 0.03 0.02 -0.04 1.99 2.00 2cpyA8 GLU 536 HG2 0.00 0.03 -0.01 -0.04 2.34 2.32 2cpyA8 GLU 536 HG3 0.00 0.01 0.02 -0.04 2.34 2.33 2cpyA8 GLY 537 H 0.00 0.02 -0.26 -0.55 8.43 7.64 2cpyA8 GLY 537 HA2 0.00 -0.03 0.25 -0.51 4.01 3.72 2cpyA8 GLY 537 HA3 0.00 0.22 0.78 -0.51 4.01 4.50 2cpyA8 ASP 538 H 0.00 0.20 0.03 -0.55 8.40 8.08 2cpyA8 ASP 538 HA 0.00 0.05 0.45 -0.75 4.63 4.38 2cpyA8 ASP 538 HB2 0.00 0.02 -0.01 -0.04 2.71 2.68 2cpyA8 ASP 538 HB3 0.00 0.18 -0.21 -0.04 2.70 2.63 2cpyA8 VAL 539 H 0.00 0.19 0.08 -0.55 8.24 7.96 2cpyA8 VAL 539 HA 0.00 0.11 0.75 -0.75 4.13 4.24 2cpyA8 VAL 539 HB 0.00 0.02 0.22 -0.04 2.12 2.33 2cpyA8 VAL 539 HG13 0.01 -0.01 -0.03 -0.04 0.97 0.90 2cpyA8 VAL 539 HG23 0.00 -0.01 -0.01 -0.04 0.95 0.89 2cpyA8 ASN 540 H 0.00 0.38 0.18 -0.55 8.53 8.55 2cpyA8 ASN 540 HA 0.00 0.06 0.58 -0.75 4.76 4.64 2cpyA8 ASN 540 HB2 0.00 -0.02 0.07 -0.04 2.88 2.89 2cpyA8 ASN 540 HB3 0.00 0.06 -0.41 -0.04 2.79 2.40 2cpyA8 ASN 540 HD21 0.00 -0.03 -0.11 -0.04 7.03 6.85 2cpyA8 ASN 540 HD22 0.00 0.04 -0.13 -0.04 7.74 7.61 2cpyA8 SER 541 H 0.00 0.16 0.15 -0.55 8.46 8.23 2cpyA8 SER 541 HA 0.00 -0.05 0.37 -0.75 4.49 4.06 2cpyA8 SER 541 HB2 0.00 0.17 -0.05 -0.04 3.95 4.03 2cpyA8 SER 541 HB3 0.00 -0.03 0.19 -0.04 3.93 4.05 2cpyA8 ALA 542 H 0.01 -0.03 -0.38 -0.55 8.40 7.45 2cpyA8 ALA 542 HA 0.01 0.18 0.54 -0.75 4.34 4.31 2cpyA8 ALA 542 HB3 0.01 -0.00 -0.01 -0.04 1.41 1.37 2cpyA8 LYS 543 H 0.02 0.19 0.13 -0.55 8.42 8.20 2cpyA8 LYS 543 HA 0.03 0.03 0.31 -0.75 4.32 3.94 2cpyA8 LYS 543 HB2 0.02 -0.02 0.17 -0.04 1.87 2.00 2cpyA8 LYS 543 HB3 0.04 0.04 -0.03 -0.04 1.79 1.80 2cpyA8 LYS 543 HG2 0.03 -0.01 -0.31 -0.04 1.46 1.13 2cpyA8 LYS 543 HG3 0.02 0.00 -0.06 -0.04 1.46 1.38 2cpyA8 LYS 543 HD2 0.01 -0.00 0.03 -0.04 1.69 1.69 2cpyA8 LYS 543 HD3 0.02 -0.00 -0.03 -0.04 1.68 1.62 2cpyA8 LYS 543 HE2 0.02 0.14 0.01 -0.04 2.99 3.12 2cpyA8 LYS 543 HE3 0.01 -0.02 0.03 -0.04 2.99 2.97 2cpyA8 VAL 544 H 0.05 0.22 0.25 -0.55 8.24 8.21 2cpyA8 VAL 544 HA 0.12 0.10 0.66 -0.75 4.13 4.25 2cpyA8 VAL 544 HB 0.10 0.23 -0.08 -0.04 2.12 2.34 2cpyA8 VAL 544 HG13 0.05 0.03 -0.35 -0.04 0.97 0.65 2cpyA8 VAL 544 HG23 0.03 0.01 0.02 -0.04 0.95 0.98 2cpyA8 CYS 545 H 0.10 0.26 -0.03 -0.55 8.50 8.28 2cpyA8 CYS 545 HA 0.03 0.20 0.95 -0.75 4.58 5.01 2cpyA8 CYS 545 HB2 0.02 0.06 -0.22 -0.04 2.97 2.79 2cpyA8 CYS 545 HB3 -0.01 0.02 -0.05 -0.04 2.97 2.88 2cpyA8 ALA 546 H 0.01 0.59 0.32 -0.55 8.40 8.77 2cpyA8 ALA 546 HA 0.16 0.22 1.19 -0.75 4.34 5.15 2cpyA8 ALA 546 HB3 0.27 -0.00 -0.02 -0.04 1.41 1.62 2cpyA8 HIS 547 H 0.24 0.53 0.27 -0.55 8.41 8.91 2cpyA8 HIS 547 HA 0.07 0.16 1.01 -0.75 4.63 5.11 2cpyA8 HIS 547 HB2 0.06 -0.05 -0.06 -0.04 3.26 3.17 2cpyA8 HIS 547 HB3 0.14 -0.05 0.01 -0.04 3.20 3.25 2cpyA8 HIS 547 HD2 -0.02 -0.03 -0.14 -0.04 6.97 6.74 2cpyA8 HIS 547 HE1 0.04 -0.05 -0.15 -0.04 7.75 7.54 2cpyA8 ILE 548 H 0.07 0.59 0.34 -0.55 8.25 8.71 2cpyA8 ILE 548 HA 0.01 0.28 1.14 -0.75 4.18 4.86 2cpyA8 ILE 548 HB 0.03 -0.04 0.16 -0.04 1.89 2.00 2cpyA8 ILE 548 HG12 0.18 0.06 -0.16 -0.04 1.49 1.54 2cpyA8 ILE 548 HG13 0.13 -0.10 -0.42 -0.04 1.21 0.79 2cpyA8 ILE 548 HG23 -0.06 0.03 -0.16 -0.04 0.93 0.71 2cpyA8 ILE 548 HD13 0.19 -0.01 -0.17 -0.04 0.88 0.84 2cpyA8 THR 549 H -0.01 0.62 0.27 -0.55 8.28 8.62 2cpyA8 THR 549 HA -0.08 0.24 1.02 -0.75 4.39 4.82 2cpyA8 THR 549 HB 0.06 -0.07 0.16 -0.04 4.32 4.42 2cpyA8 THR 549 HG23 -0.30 -0.00 -0.18 -0.04 1.22 0.70 2cpyA8 ASN 550 H 0.05 0.18 0.20 -0.55 8.53 8.41 2cpyA8 ASN 550 HA 0.02 0.01 0.37 -0.75 4.76 4.41 2cpyA8 ASN 550 HB2 -0.02 -0.09 -0.24 -0.04 2.88 2.49 2cpyA8 ASN 550 HB3 -0.26 0.34 0.34 -0.04 2.79 3.18 2cpyA8 ASN 550 HD21 -0.08 0.10 0.00 -0.04 7.03 7.01 2cpyA8 ASN 550 HD22 0.31 -0.04 -0.02 -0.04 7.74 7.94 2cpyA8 ILE 551 H -0.02 0.25 -0.04 -0.55 8.25 7.88 2cpyA8 ILE 551 HA -0.15 0.28 0.83 -0.75 4.18 4.38 2cpyA8 ILE 551 HB -0.15 -0.02 -0.14 -0.04 1.89 1.54 2cpyA8 ILE 551 HG12 -0.06 -0.02 -0.38 -0.04 1.49 0.98 2cpyA8 ILE 551 HG13 -0.02 -0.05 -0.30 -0.04 1.21 0.80 2cpyA8 ILE 551 HG23 -0.26 0.04 -0.31 -0.04 0.93 0.36 2cpyA8 ILE 551 HD13 -0.06 -0.04 -0.30 -0.04 0.88 0.44 2cpyA8 PRO 552 HA -0.32 0.03 0.34 -0.51 4.44 3.98 2cpyA8 PRO 552 HB2 -0.16 -0.14 0.06 -0.04 2.28 2.01 2cpyA8 PRO 552 HB3 -0.25 0.04 0.07 -0.04 2.02 1.83 2cpyA8 PRO 552 HG2 -0.14 0.01 -0.01 -0.04 2.03 1.85 2cpyA8 PRO 552 HG3 -0.16 0.10 0.05 -0.04 2.03 1.98 2cpyA8 PRO 552 HD2 -0.17 0.06 0.12 -0.04 3.68 3.65 2cpyA8 PRO 552 HD3 -0.15 0.29 0.14 -0.04 3.65 3.89 2cpyA8 PHE 553 H -0.90 0.16 0.12 -0.55 8.34 7.17 2cpyA8 PHE 553 HA -0.02 0.17 0.64 -0.75 4.62 4.66 2cpyA8 PHE 553 HB2 -0.01 0.11 0.17 -0.04 3.15 3.39 2cpyA8 PHE 553 HB3 -0.01 0.00 -0.07 -0.04 3.06 2.94 2cpyA8 PHE 553 HD2 -0.01 0.07 -0.06 -0.04 7.28 7.23 2cpyA8 PHE 553 HE2 -0.01 -0.00 -0.03 -0.04 7.38 7.29 2cpyA8 PHE 553 HZ -0.01 -0.01 -0.02 -0.04 7.32 7.24 2cpyA8 SER 554 H -0.16 -0.01 -0.74 -0.55 8.46 7.00 2cpyA8 SER 554 HA 0.02 0.24 0.89 -0.75 4.49 4.89 2cpyA8 SER 554 HB2 -0.18 -0.01 -0.09 -0.04 3.95 3.63 2cpyA8 SER 554 HB3 -0.13 -0.02 -0.06 -0.04 3.93 3.68 2cpyA8 ILE 555 H -0.06 0.06 -0.07 -0.55 8.25 7.62 2cpyA8 ILE 555 HA -0.03 0.08 0.54 -0.75 4.18 4.02 2cpyA8 ILE 555 HB -0.03 -0.09 0.07 -0.04 1.89 1.80 2cpyA8 ILE 555 HG12 -0.05 0.22 -0.06 -0.04 1.49 1.57 2cpyA8 ILE 555 HG13 -0.02 -0.04 -0.54 -0.04 1.21 0.58 2cpyA8 ILE 555 HG23 -0.08 0.01 -0.04 -0.04 0.93 0.78 2cpyA8 ILE 555 HD13 -0.08 -0.01 -0.19 -0.04 0.88 0.57 2cpyA8 THR 556 H -0.00 0.06 0.17 -0.55 8.28 7.96 2cpyA8 THR 556 HA 0.01 0.35 0.89 -0.75 4.39 4.88 2cpyA8 THR 556 HB 0.01 -0.03 0.13 -0.04 4.32 4.39 2cpyA8 THR 556 HG23 0.01 0.08 -0.15 -0.04 1.22 1.12 2cpyA8 LYS 557 H 0.01 0.27 0.13 -0.55 8.42 8.28 2cpyA8 LYS 557 HA 0.02 0.11 0.31 -0.75 4.32 4.01 2cpyA8 LYS 557 HB2 0.01 0.08 0.16 -0.04 1.87 2.07 2cpyA8 LYS 557 HB3 0.01 -0.06 0.11 -0.04 1.79 1.81 2cpyA8 LYS 557 HG2 0.03 -0.02 0.04 -0.04 1.46 1.47 2cpyA8 LYS 557 HG3 0.01 0.14 0.06 -0.04 1.46 1.62 2cpyA8 LYS 557 HD2 0.02 -0.07 -0.59 -0.04 1.69 1.01 2cpyA8 LYS 557 HD3 0.02 0.08 -0.00 -0.04 1.68 1.73 2cpyA8 LYS 557 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.91 2cpyA8 LYS 557 HE3 -0.00 0.07 0.02 -0.04 2.99 3.04 2cpyA8 MET 558 H 0.01 0.08 -0.34 -0.55 8.47 7.67 2cpyA8 MET 558 HA 0.02 0.07 0.37 -0.75 4.52 4.23 2cpyA8 MET 558 HB2 0.01 0.01 0.08 -0.04 2.15 2.21 2cpyA8 MET 558 HB3 0.01 -0.02 0.02 -0.04 2.03 2.01 2cpyA8 MET 558 HG2 0.01 0.02 -0.04 -0.04 2.63 2.59 2cpyA8 MET 558 HG3 0.02 0.01 -0.06 -0.04 2.56 2.49 2cpyA8 MET 558 HE3 0.01 0.01 -0.01 -0.04 2.10 2.07 2cpyA8 ASP 559 H 0.01 0.25 -0.15 -0.55 8.40 7.97 2cpyA8 ASP 559 HA 0.03 0.04 0.41 -0.75 4.63 4.36 2cpyA8 ASP 559 HB2 -0.00 0.11 0.16 -0.04 2.71 2.93 2cpyA8 ASP 559 HB3 -0.00 0.04 -0.00 -0.04 2.70 2.69 2cpyA8 VAL 560 H 0.03 0.36 -0.33 -0.55 8.24 7.75 2cpyA8 VAL 560 HA 0.10 0.06 0.37 -0.75 4.13 3.90 2cpyA8 VAL 560 HB 0.05 0.16 0.11 -0.04 2.12 2.40 2cpyA8 VAL 560 HG13 0.11 0.00 -0.26 -0.04 0.97 0.78 2cpyA8 VAL 560 HG23 0.01 -0.00 -0.18 -0.04 0.95 0.73 2cpyA8 LEU 561 H 0.06 0.51 -0.09 -0.55 8.37 8.30 2cpyA8 LEU 561 HA 0.07 0.04 0.28 -0.75 4.35 3.99 2cpyA8 LEU 561 HB2 0.04 0.18 0.14 -0.04 1.64 1.95 2cpyA8 LEU 561 HB3 0.04 -0.04 -0.00 -0.04 1.64 1.60 2cpyA8 LEU 561 HG 0.04 0.15 0.02 -0.04 1.64 1.80 2cpyA8 LEU 561 HD13 0.02 -0.05 -0.01 -0.04 0.93 0.86 2cpyA8 LEU 561 HD23 0.04 -0.01 -0.01 -0.04 0.89 0.88 2cpyA8 GLN 562 H 0.07 0.29 -0.50 -0.55 8.47 7.78 2cpyA8 GLN 562 HA 0.04 0.04 0.50 -0.75 4.36 4.18 2cpyA8 GLN 562 HB2 0.04 -0.03 0.08 -0.04 2.15 2.20 2cpyA8 GLN 562 HB3 0.07 0.17 0.13 -0.04 2.02 2.35 2cpyA8 GLN 562 HG2 0.04 0.04 -0.16 -0.04 2.40 2.29 2cpyA8 GLN 562 HG3 0.03 -0.04 0.04 -0.04 2.39 2.37 2cpyA8 GLN 562 HE21 0.02 -0.00 -0.00 -0.04 6.97 6.94 2cpyA8 GLN 562 HE22 0.02 -0.03 -0.01 -0.04 7.69 7.63 2cpyA8 PHE 563 H 0.20 0.34 -0.08 -0.55 8.34 8.24 2cpyA8 PHE 563 HA 0.00 0.03 0.45 -0.75 4.62 4.35 2cpyA8 PHE 563 HB2 -0.00 -0.07 0.11 -0.04 3.15 3.14 2cpyA8 PHE 563 HB3 0.01 0.06 0.14 -0.04 3.06 3.24 2cpyA8 PHE 563 HD2 0.01 -0.01 -0.10 -0.04 7.28 7.14 2cpyA8 PHE 563 HE2 0.00 0.00 -0.13 -0.04 7.38 7.21 2cpyA8 PHE 563 HZ 0.00 0.06 -0.10 -0.04 7.32 7.24 2cpyA8 LEU 564 H 0.10 0.31 -0.57 -0.55 8.37 7.66 2cpyA8 LEU 564 HA -0.18 0.17 0.69 -0.75 4.35 4.28 2cpyA8 LEU 564 HB2 0.10 0.04 -0.05 -0.04 1.64 1.70 2cpyA8 LEU 564 HB3 0.10 -0.07 0.06 -0.04 1.64 1.69 2cpyA8 LEU 564 HG 0.35 0.02 -0.22 -0.04 1.64 1.76 2cpyA8 LEU 564 HD13 0.15 -0.03 -0.17 -0.04 0.93 0.84 2cpyA8 LEU 564 HD23 0.13 0.01 -0.11 -0.04 0.89 0.89 2cpyA8 GLU 565 H -0.03 0.32 -0.54 -0.55 8.60 7.81 2cpyA8 GLU 565 HA 0.01 -0.06 0.41 -0.75 4.29 3.89 2cpyA8 GLU 565 HB2 0.00 -0.02 0.21 -0.04 2.09 2.24 2cpyA8 GLU 565 HB3 -0.02 0.13 0.17 -0.04 1.99 2.22 2cpyA8 GLU 565 HG2 -0.02 0.00 -0.31 -0.04 2.34 1.97 2cpyA8 GLU 565 HG3 -0.00 -0.09 0.00 -0.04 2.34 2.21 2cpyA8 GLY 566 H -0.00 0.10 0.12 -0.55 8.43 8.10 2cpyA8 GLY 566 HA2 -0.02 -0.06 0.33 -0.51 4.01 3.75 2cpyA8 GLY 566 HA3 -0.04 0.25 0.85 -0.51 4.01 4.56 2cpyA8 ILE 567 H 0.00 0.50 -0.07 -0.55 8.25 8.13 2cpyA8 ILE 567 HA -0.05 0.16 0.85 -0.75 4.18 4.39 2cpyA8 ILE 567 HB 0.09 0.06 0.11 -0.04 1.89 2.11 2cpyA8 ILE 567 HG12 -0.09 -0.02 -0.12 -0.04 1.49 1.21 2cpyA8 ILE 567 HG13 -0.04 0.04 -0.23 -0.04 1.21 0.94 2cpyA8 ILE 567 HG23 -0.21 0.02 -0.07 -0.04 0.93 0.63 2cpyA8 ILE 567 HD13 -0.02 0.00 -0.14 -0.04 0.88 0.68 2cpyA8 PRO 568 HA 0.04 -0.02 0.33 -0.51 4.44 4.28 2cpyA8 PRO 568 HB2 0.02 -0.06 0.15 -0.04 2.28 2.35 2cpyA8 PRO 568 HB3 0.02 -0.00 0.07 -0.04 2.02 2.07 2cpyA8 PRO 568 HG2 -0.02 -0.01 0.10 -0.04 2.03 2.06 2cpyA8 PRO 568 HG3 -0.00 0.04 0.08 -0.04 2.03 2.11 2cpyA8 PRO 568 HD2 -0.05 0.06 0.26 -0.04 3.68 3.91 2cpyA8 PRO 568 HD3 -0.02 0.47 0.23 -0.04 3.65 4.29 2cpyA8 VAL 569 H 0.07 0.21 0.26 -0.55 8.24 8.23 2cpyA8 VAL 569 HA 0.12 -0.03 0.52 -0.75 4.13 3.99 2cpyA8 VAL 569 HB 0.41 0.14 -0.22 -0.04 2.12 2.40 2cpyA8 VAL 569 HG13 0.14 0.03 -0.10 -0.04 0.97 1.00 2cpyA8 VAL 569 HG23 0.02 -0.01 0.07 -0.04 0.95 1.00 2cpyA8 ASP 570 H 0.06 0.14 0.17 -0.55 8.40 8.22 2cpyA8 ASP 570 HA 0.04 0.16 0.64 -0.75 4.63 4.71 2cpyA8 ASP 570 HB2 0.03 -0.10 0.12 -0.04 2.71 2.71 2cpyA8 ASP 570 HB3 0.03 0.08 0.10 -0.04 2.70 2.87 2cpyA8 GLU 571 H 0.02 0.18 0.20 -0.55 8.60 8.46 2cpyA8 GLU 571 HA 0.03 0.18 0.48 -0.75 4.29 4.23 2cpyA8 GLU 571 HB2 0.01 0.03 0.06 -0.04 2.09 2.16 2cpyA8 GLU 571 HB3 0.02 0.06 0.12 -0.04 1.99 2.15 2cpyA8 GLU 571 HG2 0.02 0.01 0.14 -0.04 2.34 2.47 2cpyA8 GLU 571 HG3 0.01 -0.05 0.07 -0.04 2.34 2.33 2cpyA8 ASN 572 H 0.02 -0.01 -0.29 -0.55 8.53 7.71 2cpyA8 ASN 572 HA -0.00 0.26 0.69 -0.75 4.76 4.96 2cpyA8 ASN 572 HB2 0.02 -0.03 0.00 -0.04 2.88 2.83 2cpyA8 ASN 572 HB3 0.01 0.06 0.12 -0.04 2.79 2.93 2cpyA8 ASN 572 HD21 0.01 0.01 0.00 -0.04 7.03 7.01 2cpyA8 ASN 572 HD22 0.00 0.02 -0.01 -0.04 7.74 7.71 2cpyA8 ALA 573 H 0.03 0.26 -0.53 -0.55 8.40 7.61 2cpyA8 ALA 573 HA 0.06 0.13 0.64 -0.75 4.34 4.41 2cpyA8 ALA 573 HB3 -0.03 0.01 0.13 -0.04 1.41 1.48 2cpyA8 VAL 574 H 0.04 0.11 -0.24 -0.55 8.24 7.60 2cpyA8 VAL 574 HA 0.03 0.20 0.95 -0.75 4.13 4.56 2cpyA8 VAL 574 HB 0.04 -0.01 0.09 -0.04 2.12 2.20 2cpyA8 VAL 574 HG13 0.05 0.03 -0.20 -0.04 0.97 0.81 2cpyA8 VAL 574 HG23 0.00 -0.01 -0.10 -0.04 0.95 0.80 2cpyA8 HIS 575 H 0.15 0.56 0.26 -0.55 8.41 8.83 2cpyA8 HIS 575 HA -0.00 0.12 0.82 -0.75 4.63 4.82 2cpyA8 HIS 575 HB2 -0.01 -0.06 0.08 -0.04 3.26 3.23 2cpyA8 HIS 575 HB3 -0.00 0.05 -0.06 -0.04 3.20 3.14 2cpyA8 HIS 575 HD2 -0.03 -0.05 -0.75 -0.04 6.97 6.10 2cpyA8 HIS 575 HE1 -0.01 -0.04 -0.05 -0.04 7.75 7.61 2cpyA8 VAL 576 H 0.01 0.17 0.19 -0.55 8.24 8.06 2cpyA8 VAL 576 HA 0.06 0.09 0.92 -0.75 4.13 4.45 2cpyA8 VAL 576 HB 0.01 -0.02 0.17 -0.04 2.12 2.24 2cpyA8 VAL 576 HG13 0.03 0.04 0.01 -0.04 0.97 1.01 2cpyA8 VAL 576 HG23 0.02 -0.02 -0.04 -0.04 0.95 0.88 2cpyA8 LEU 577 H 0.07 0.42 0.40 -0.55 8.37 8.71 2cpyA8 LEU 577 HA 0.04 0.12 0.55 -0.75 4.35 4.31 2cpyA8 LEU 577 HB2 0.07 0.14 0.12 -0.04 1.64 1.93 2cpyA8 LEU 577 HB3 0.05 -0.02 0.08 -0.04 1.64 1.70 2cpyA8 LEU 577 HG 0.08 -0.06 -0.13 -0.04 1.64 1.48 2cpyA8 LEU 577 HD13 0.13 -0.02 -0.18 -0.04 0.93 0.81 2cpyA8 LEU 577 HD23 0.02 0.02 -0.06 -0.04 0.89 0.83 2cpyA8 VAL 578 H 0.02 0.29 0.24 -0.55 8.24 8.25 2cpyA8 VAL 578 HA 0.02 0.08 0.67 -0.75 4.13 4.14 2cpyA8 VAL 578 HB 0.00 -0.07 0.15 -0.04 2.12 2.17 2cpyA8 VAL 578 HG13 0.01 0.05 -0.18 -0.04 0.97 0.81 2cpyA8 VAL 578 HG23 0.01 0.01 -0.02 -0.04 0.95 0.91 2cpyA8 ASP 579 H -0.00 -0.11 0.10 -0.55 8.40 7.84 2cpyA8 ASP 579 HA -0.01 0.38 0.93 -0.75 4.63 5.18 2cpyA8 ASP 579 HB2 -0.02 0.10 0.11 -0.04 2.71 2.86 2cpyA8 ASP 579 HB3 -0.02 -0.03 -0.15 -0.04 2.70 2.46 2cpyA8 ASN 580 H -0.01 0.21 0.15 -0.55 8.53 8.33 2cpyA8 ASN 580 HA -0.01 0.14 0.36 -0.75 4.76 4.50 2cpyA8 ASN 580 HB2 -0.01 0.06 0.10 -0.04 2.88 2.99 2cpyA8 ASN 580 HB3 -0.01 0.02 0.18 -0.04 2.79 2.93 2cpyA8 ASN 580 HD21 -0.02 0.03 0.06 -0.04 7.03 7.06 2cpyA8 ASN 580 HD22 -0.02 0.03 0.01 -0.04 7.74 7.72 2cpyA8 ASN 581 H -0.02 -0.01 -0.27 -0.55 8.53 7.68 2cpyA8 ASN 581 HA -0.01 0.17 0.54 -0.75 4.76 4.71 2cpyA8 ASN 581 HB2 -0.03 -0.07 0.08 -0.04 2.88 2.82 2cpyA8 ASN 581 HB3 -0.02 0.02 0.04 -0.04 2.79 2.80 2cpyA8 ASN 581 HD21 -0.04 -0.02 0.02 -0.04 7.03 6.95 2cpyA8 ASN 581 HD22 -0.03 0.03 0.01 -0.04 7.74 7.72 2cpyA8 GLY 582 H -0.01 0.04 -0.33 -0.55 8.43 7.58 2cpyA8 GLY 582 HA2 -0.00 0.10 0.38 -0.51 4.01 3.99 2cpyA8 GLY 582 HA3 -0.00 0.25 0.80 -0.51 4.01 4.55 2cpyA8 GLN 583 H -0.01 0.07 -0.37 -0.55 8.47 7.62 2cpyA8 GLN 583 HA 0.02 0.14 0.44 -0.75 4.36 4.21 2cpyA8 GLN 583 HB2 0.03 0.12 0.15 -0.04 2.15 2.41 2cpyA8 GLN 583 HB3 0.01 -0.00 0.08 -0.04 2.02 2.07 2cpyA8 GLN 583 HG2 -0.04 -0.21 0.01 -0.04 2.40 2.13 2cpyA8 GLN 583 HG3 -0.07 0.26 -0.13 -0.04 2.39 2.42 2cpyA8 GLN 583 HE21 -0.22 0.12 -0.01 -0.04 6.97 6.83 2cpyA8 GLN 583 HE22 -0.19 -0.04 0.00 -0.04 7.69 7.42 2cpyA8 GLY 584 H -0.01 -0.33 -0.43 -0.55 8.43 7.12 2cpyA8 GLY 584 HA2 0.00 -0.12 0.14 -0.51 4.01 3.53 2cpyA8 GLY 584 HA3 0.02 0.32 0.37 -0.51 4.01 4.21 2cpyA8 LEU 585 H 0.02 0.17 -0.03 -0.55 8.37 7.97 2cpyA8 LEU 585 HA -0.08 0.21 0.77 -0.75 4.35 4.49 2cpyA8 LEU 585 HB2 0.02 0.03 -0.01 -0.04 1.64 1.64 2cpyA8 LEU 585 HB3 -0.01 0.04 0.15 -0.04 1.64 1.78 2cpyA8 LEU 585 HG -0.02 -0.18 -0.23 -0.04 1.64 1.17 2cpyA8 LEU 585 HD13 0.00 0.02 -0.02 -0.04 0.93 0.89 2cpyA8 LEU 585 HD23 -0.06 0.01 -0.00 -0.04 0.89 0.80 2cpyA8 GLY 586 H 0.07 0.07 -0.25 -0.55 8.43 7.77 2cpyA8 GLY 586 HA2 0.11 0.07 0.23 -0.51 4.01 3.91 2cpyA8 GLY 586 HA3 0.16 0.20 0.54 -0.51 4.01 4.40 2cpyA8 GLN 587 H 0.06 0.15 0.11 -0.55 8.47 8.25 2cpyA8 GLN 587 HA 0.03 0.32 0.73 -0.75 4.36 4.68 2cpyA8 GLN 587 HB2 0.13 -0.13 -0.10 -0.04 2.15 2.01 2cpyA8 GLN 587 HB3 0.28 0.02 0.01 -0.04 2.02 2.30 2cpyA8 GLN 587 HG2 0.02 -0.01 0.16 -0.04 2.40 2.53 2cpyA8 GLN 587 HG3 0.07 0.05 -0.83 -0.04 2.39 1.63 2cpyA8 GLN 587 HE21 0.06 -0.06 -0.20 -0.04 6.97 6.73 2cpyA8 GLN 587 HE22 0.07 0.09 -0.07 -0.04 7.69 7.75 2cpyA8 ALA 588 H 0.08 0.64 0.34 -0.55 8.40 8.91 2cpyA8 ALA 588 HA 0.11 0.05 0.89 -0.75 4.34 4.63 2cpyA8 ALA 588 HB3 0.06 0.02 -0.05 -0.04 1.41 1.40 2cpyA8 LEU 589 H 0.11 0.73 0.37 -0.55 8.37 9.03 2cpyA8 LEU 589 HA 0.17 0.16 1.08 -0.75 4.35 5.00 2cpyA8 LEU 589 HB2 0.00 0.01 0.09 -0.04 1.64 1.71 2cpyA8 LEU 589 HB3 -0.05 -0.01 0.02 -0.04 1.64 1.56 2cpyA8 LEU 589 HG -0.03 -0.05 -0.21 -0.04 1.64 1.31 2cpyA8 LEU 589 HD13 -0.11 -0.00 -0.06 -0.04 0.93 0.71 2cpyA8 LEU 589 HD23 -0.27 0.00 -0.08 -0.04 0.89 0.50 2cpyA8 VAL 590 H -0.02 0.46 0.32 -0.55 8.24 8.45 2cpyA8 VAL 590 HA -0.14 0.17 0.98 -0.75 4.13 4.39 2cpyA8 VAL 590 HB -0.22 -0.01 0.11 -0.04 2.12 1.95 2cpyA8 VAL 590 HG13 -0.81 -0.01 -0.22 -0.04 0.97 -0.12 2cpyA8 VAL 590 HG23 0.01 0.02 -0.39 -0.04 0.95 0.55 2cpyA8 GLN 591 H -0.24 0.52 0.16 -0.55 8.47 8.37 2cpyA8 GLN 591 HA -0.18 0.11 1.06 -0.75 4.36 4.59 2cpyA8 GLN 591 HB2 -0.19 0.03 0.09 -0.04 2.15 2.04 2cpyA8 GLN 591 HB3 -0.10 -0.04 0.18 -0.04 2.02 2.01 2cpyA8 GLN 591 HG2 -0.05 0.16 0.05 -0.04 2.40 2.52 2cpyA8 GLN 591 HG3 -0.10 -0.07 0.03 -0.04 2.39 2.21 2cpyA8 GLN 591 HE21 -0.01 0.06 -0.01 -0.04 6.97 6.96 2cpyA8 GLN 591 HE22 -0.01 -0.04 -0.03 -0.04 7.69 7.57 2cpyA8 PHE 592 H -0.01 0.69 0.40 -0.55 8.34 8.87 2cpyA8 PHE 592 HA 0.01 0.16 0.90 -0.75 4.62 4.93 2cpyA8 PHE 592 HB2 0.01 0.06 -0.14 -0.04 3.15 3.04 2cpyA8 PHE 592 HB3 0.01 -0.13 -0.00 -0.04 3.06 2.90 2cpyA8 PHE 592 HD2 0.02 -0.03 -0.18 -0.04 7.28 7.05 2cpyA8 PHE 592 HE2 0.03 0.05 -0.16 -0.04 7.38 7.26 2cpyA8 PHE 592 HZ 0.03 0.05 -0.12 -0.04 7.32 7.24 2cpyA8 LYS 593 H 0.21 0.14 0.17 -0.55 8.42 8.38 2cpyA8 LYS 593 HA 0.07 0.15 0.61 -0.75 4.32 4.39 2cpyA8 LYS 593 HB2 0.07 -0.02 0.20 -0.04 1.87 2.08 2cpyA8 LYS 593 HB3 0.04 0.00 0.01 -0.04 1.79 1.80 2cpyA8 LYS 593 HG2 0.07 0.01 -0.01 -0.04 1.46 1.49 2cpyA8 LYS 593 HG3 0.05 0.01 0.03 -0.04 1.46 1.51 2cpyA8 LYS 593 HD2 0.04 0.01 0.06 -0.04 1.69 1.75 2cpyA8 LYS 593 HD3 0.03 0.01 -0.01 -0.04 1.68 1.68 2cpyA8 LYS 593 HE2 0.02 0.01 0.00 -0.04 2.99 2.98 2cpyA8 LYS 593 HE3 0.03 0.00 0.00 -0.04 2.99 2.98 2cpyA8 ASN 594 H 0.06 0.12 0.14 -0.55 8.53 8.30 2cpyA8 ASN 594 HA 0.03 0.27 0.86 -0.75 4.76 5.17 2cpyA8 ASN 594 HB2 0.00 0.01 0.05 -0.04 2.88 2.90 2cpyA8 ASN 594 HB3 0.00 -0.07 0.09 -0.04 2.79 2.77 2cpyA8 ASN 594 HD21 0.01 -0.02 -0.06 -0.04 7.03 6.92 2cpyA8 ASN 594 HD22 0.01 0.06 -0.08 -0.04 7.74 7.70 2cpyA8 GLU 595 H 0.01 0.22 0.11 -0.55 8.60 8.39 2cpyA8 GLU 595 HA 0.00 0.20 0.45 -0.75 4.29 4.19 2cpyA8 GLU 595 HB2 -0.01 -0.02 0.11 -0.04 2.09 2.13 2cpyA8 GLU 595 HB3 -0.01 0.04 0.07 -0.04 1.99 2.05 2cpyA8 GLU 595 HG2 0.02 0.36 0.03 -0.04 2.34 2.71 2cpyA8 GLU 595 HG3 0.01 -0.06 0.05 -0.04 2.34 2.30 2cpyA8 ASP 596 H -0.03 0.08 -0.26 -0.55 8.40 7.64 2cpyA8 ASP 596 HA -0.05 0.08 0.29 -0.75 4.63 4.19 2cpyA8 ASP 596 HB2 -0.03 -0.02 0.07 -0.04 2.71 2.69 2cpyA8 ASP 596 HB3 -0.04 -0.01 -0.05 -0.04 2.70 2.56 2cpyA8 ASP 597 H -0.12 0.38 -0.65 -0.55 8.40 7.46 2cpyA8 ASP 597 HA -0.28 0.18 0.73 -0.75 4.63 4.51 2cpyA8 ASP 597 HB2 -0.34 -0.03 0.06 -0.04 2.71 2.36 2cpyA8 ASP 597 HB3 -0.44 0.14 0.06 -0.04 2.70 2.41 2cpyA8 ALA 598 H -0.21 0.17 0.08 -0.55 8.40 7.89 2cpyA8 ALA 598 HA -0.33 0.08 0.39 -0.75 4.34 3.73 2cpyA8 ALA 598 HB3 0.09 -0.01 -0.04 -0.04 1.41 1.41 2cpyA8 ARG 599 H -0.08 0.59 0.08 -0.55 8.46 8.50 2cpyA8 ARG 599 HA -0.03 0.01 0.25 -0.75 4.34 3.83 2cpyA8 ARG 599 HB2 -0.03 0.01 0.02 -0.04 1.90 1.85 2cpyA8 ARG 599 HB3 -0.04 -0.06 0.01 -0.04 1.80 1.67 2cpyA8 ARG 599 HG2 -0.05 -0.10 -0.12 -0.04 1.67 1.37 2cpyA8 ARG 599 HG3 -0.09 0.06 -0.23 -0.04 1.67 1.37 2cpyA8 ARG 599 HD2 -0.05 0.04 -0.79 -0.04 3.22 2.38 2cpyA8 ARG 599 HD3 -0.04 -0.04 -0.15 -0.04 3.22 2.95 2cpyA8 LYS 600 H -0.16 0.11 -1.25 -0.55 8.42 6.56 2cpyA8 LYS 600 HA -0.07 0.04 0.42 -0.75 4.32 3.96 2cpyA8 LYS 600 HB2 -0.22 0.24 0.09 -0.04 1.87 1.95 2cpyA8 LYS 600 HB3 -0.10 -0.01 -0.03 -0.04 1.79 1.60 2cpyA8 LYS 600 HG2 -0.09 -0.07 0.01 -0.04 1.46 1.26 2cpyA8 LYS 600 HG3 -0.15 0.08 -0.01 -0.04 1.46 1.34 2cpyA8 LYS 600 HD2 -0.11 0.00 0.12 -0.04 1.69 1.65 2cpyA8 LYS 600 HD3 -0.20 0.00 0.14 -0.04 1.68 1.59 2cpyA8 LYS 600 HE2 -0.08 0.08 0.06 -0.04 2.99 3.01 2cpyA8 LYS 600 HE3 -0.08 -0.02 -0.05 -0.04 2.99 2.79 2cpyA8 SER 601 H -0.11 0.39 0.03 -0.55 8.46 8.22 2cpyA8 SER 601 HA 0.04 0.06 0.28 -0.75 4.49 4.11 2cpyA8 SER 601 HB2 0.19 -0.02 -0.02 -0.04 3.95 4.06 2cpyA8 SER 601 HB3 0.23 0.01 0.08 -0.04 3.93 4.21 2cpyA8 GLU 602 H 0.00 0.24 -0.89 -0.55 8.60 7.40 2cpyA8 GLU 602 HA 0.02 0.02 0.34 -0.75 4.29 3.92 2cpyA8 GLU 602 HB2 -0.01 0.31 0.04 -0.04 2.09 2.39 2cpyA8 GLU 602 HB3 -0.02 -0.04 -0.01 -0.04 1.99 1.88 2cpyA8 GLU 602 HG2 -0.01 -0.04 -0.17 -0.04 2.34 2.08 2cpyA8 GLU 602 HG3 0.00 0.01 -0.16 -0.04 2.34 2.15 2cpyA8 ARG 603 H -0.00 0.54 -0.13 -0.55 8.46 8.31 2cpyA8 ARG 603 HA 0.02 0.01 0.45 -0.75 4.34 4.07 2cpyA8 ARG 603 HB2 -0.01 -0.05 0.15 -0.04 1.90 1.94 2cpyA8 ARG 603 HB3 -0.02 0.15 0.12 -0.04 1.80 2.01 2cpyA8 ARG 603 HG2 -0.02 0.02 -0.13 -0.04 1.67 1.50 2cpyA8 ARG 603 HG3 -0.00 -0.03 0.10 -0.04 1.67 1.69 2cpyA8 ARG 603 HD2 -0.01 -0.05 0.02 -0.04 3.22 3.14 2cpyA8 ARG 603 HD3 -0.03 0.01 0.01 -0.04 3.22 3.17 2cpyA8 LEU 604 H 0.02 0.25 -0.46 -0.55 8.37 7.64 2cpyA8 LEU 604 HA -0.01 0.12 0.58 -0.75 4.35 4.28 2cpyA8 LEU 604 HB2 -0.03 0.07 0.01 -0.04 1.64 1.65 2cpyA8 LEU 604 HB3 -0.14 -0.03 0.12 -0.04 1.64 1.55 2cpyA8 LEU 604 HG -0.08 -0.04 -0.12 -0.04 1.64 1.36 2cpyA8 LEU 604 HD13 -0.28 0.03 -0.04 -0.04 0.93 0.60 2cpyA8 LEU 604 HD23 -0.14 -0.00 -0.05 -0.04 0.89 0.66 2cpyA8 HIS 605 H 0.14 0.28 -0.79 -0.55 8.41 7.50 2cpyA8 HIS 605 HA 0.08 -0.09 0.42 -0.75 4.63 4.28 2cpyA8 HIS 605 HB2 0.02 0.03 0.18 -0.04 3.26 3.45 2cpyA8 HIS 605 HB3 0.03 0.05 0.09 -0.04 3.20 3.33 2cpyA8 HIS 605 HD2 0.02 -0.01 -0.03 -0.04 6.97 6.90 2cpyA8 HIS 605 HE1 -0.13 -0.03 0.14 -0.04 7.75 7.68 2cpyA8 ARG 606 H -0.27 -0.03 0.33 -0.55 8.46 7.93 2cpyA8 ARG 606 HA -0.16 0.18 0.50 -0.75 4.34 4.10 2cpyA8 ARG 606 HB2 -0.16 0.22 -0.12 -0.04 1.90 1.80 2cpyA8 ARG 606 HB3 -0.07 -0.08 0.24 -0.04 1.80 1.86 2cpyA8 ARG 606 HG2 -0.00 -0.00 0.08 -0.04 1.67 1.70 2cpyA8 ARG 606 HG3 -1.05 -0.05 -0.09 -0.04 1.67 0.43 2cpyA8 ARG 606 HD2 0.01 -0.03 -0.01 -0.04 3.22 3.15 2cpyA8 ARG 606 HD3 -0.02 0.03 -0.01 -0.04 3.22 3.18 2cpyA8 LYS 607 H 0.02 0.12 -0.12 -0.55 8.42 7.89 2cpyA8 LYS 607 HA 0.02 0.06 0.67 -0.75 4.32 4.31 2cpyA8 LYS 607 HB2 0.28 0.14 0.11 -0.04 1.87 2.36 2cpyA8 LYS 607 HB3 0.30 -0.01 0.02 -0.04 1.79 2.06 2cpyA8 LYS 607 HG2 0.04 0.09 -0.22 -0.04 1.46 1.33 2cpyA8 LYS 607 HG3 -0.01 -0.07 0.09 -0.04 1.46 1.43 2cpyA8 LYS 607 HD2 0.03 -0.12 0.11 -0.04 1.69 1.67 2cpyA8 LYS 607 HD3 -0.00 -0.01 0.02 -0.04 1.68 1.64 2cpyA8 LYS 607 HE2 -0.09 0.04 0.05 -0.04 2.99 2.95 2cpyA8 LYS 607 HE3 0.07 0.05 0.08 -0.04 2.99 3.15 2cpyA8 LYS 608 H 0.04 0.11 0.18 -0.55 8.42 8.19 2cpyA8 LYS 608 HA -0.08 0.17 0.62 -0.75 4.32 4.28 2cpyA8 LYS 608 HB2 0.00 0.01 0.09 -0.04 1.87 1.93 2cpyA8 LYS 608 HB3 -0.03 -0.15 -0.07 -0.04 1.79 1.50 2cpyA8 LYS 608 HG2 -0.06 -0.01 -0.16 -0.04 1.46 1.19 2cpyA8 LYS 608 HG3 -0.03 0.09 -0.03 -0.04 1.46 1.44 2cpyA8 LYS 608 HD2 -0.02 -0.01 -0.02 -0.04 1.69 1.60 2cpyA8 LYS 608 HD3 -0.03 -0.04 -0.09 -0.04 1.68 1.48 2cpyA8 LYS 608 HE2 -0.03 -0.00 -0.05 -0.04 2.99 2.87 2cpyA8 LYS 608 HE3 -0.02 0.06 -0.01 -0.04 2.99 2.98 2cpyA8 LEU 609 H -0.09 0.42 0.14 -0.55 8.37 8.29 2cpyA8 LEU 609 HA -0.02 0.06 0.71 -0.75 4.35 4.35 2cpyA8 LEU 609 HB2 -0.33 0.13 -0.28 -0.04 1.64 1.13 2cpyA8 LEU 609 HB3 -0.23 0.08 0.11 -0.04 1.64 1.56 2cpyA8 LEU 609 HG -0.11 0.01 0.04 -0.04 1.64 1.53 2cpyA8 LEU 609 HD13 -0.55 0.01 -0.09 -0.04 0.93 0.25 2cpyA8 LEU 609 HD23 -0.11 -0.04 -0.24 -0.04 0.89 0.46 2cpyA8 ASN 610 H -0.03 0.21 0.11 -0.55 8.53 8.27 2cpyA8 ASN 610 HA -0.04 0.04 0.32 -0.75 4.76 4.33 2cpyA8 ASN 610 HB2 -0.10 0.22 -0.22 -0.04 2.88 2.74 2cpyA8 ASN 610 HB3 -0.08 0.00 0.23 -0.04 2.79 2.90 2cpyA8 ASN 610 HD21 -0.08 -0.00 -0.01 -0.04 7.03 6.89 2cpyA8 ASN 610 HD22 -0.05 -0.02 -0.03 -0.04 7.74 7.60 2cpyA8 GLY 611 H -0.04 0.00 -0.33 -0.55 8.43 7.51 2cpyA8 GLY 611 HA2 -0.04 -0.01 0.21 -0.51 4.01 3.66 2cpyA8 GLY 611 HA3 -0.04 0.13 0.53 -0.51 4.01 4.12 2cpyA8 ARG 612 H -0.08 0.08 -0.36 -0.55 8.46 7.55 2cpyA8 ARG 612 HA -0.09 0.10 0.88 -0.75 4.34 4.48 2cpyA8 ARG 612 HB2 -0.12 0.16 0.03 -0.04 1.90 1.93 2cpyA8 ARG 612 HB3 -0.12 0.15 -0.07 -0.04 1.80 1.71 2cpyA8 ARG 612 HG2 -0.08 0.02 0.03 -0.04 1.67 1.60 2cpyA8 ARG 612 HG3 -0.10 0.02 -0.22 -0.04 1.67 1.33 2cpyA8 ARG 612 HD2 -0.11 -0.06 -0.05 -0.04 3.22 2.95 2cpyA8 ARG 612 HD3 -0.12 -0.03 -0.11 -0.04 3.22 2.92 2cpyA8 GLU 613 H -0.13 0.09 0.10 -0.55 8.60 8.11 2cpyA8 GLU 613 HA -0.20 0.00 0.35 -0.75 4.29 3.70 2cpyA8 GLU 613 HB2 -0.28 -0.03 0.09 -0.04 2.09 1.83 2cpyA8 GLU 613 HB3 -0.38 0.07 -0.03 -0.04 1.99 1.61 2cpyA8 GLU 613 HG2 -0.10 -0.08 0.06 -0.04 2.34 2.18 2cpyA8 GLU 613 HG3 -0.07 -0.01 0.03 -0.04 2.34 2.24 2cpyA8 ALA 614 H -0.28 0.49 0.26 -0.55 8.40 8.33 2cpyA8 ALA 614 HA -0.35 0.42 1.08 -0.75 4.34 4.74 2cpyA8 ALA 614 HB3 -0.22 -0.05 0.00 -0.04 1.41 1.10 2cpyA8 PHE 615 H -0.09 0.61 0.24 -0.55 8.34 8.54 2cpyA8 PHE 615 HA -0.05 0.01 1.08 -0.75 4.62 4.90 2cpyA8 PHE 615 HB2 0.06 -0.05 -0.04 -0.04 3.15 3.08 2cpyA8 PHE 615 HB3 0.05 0.02 0.01 -0.04 3.06 3.10 2cpyA8 PHE 615 HD2 -0.09 -0.04 -0.01 -0.04 7.28 7.10 2cpyA8 PHE 615 HE2 -0.04 -0.01 -0.05 -0.04 7.38 7.24 2cpyA8 PHE 615 HZ -0.01 -0.03 -0.06 -0.04 7.32 7.18 2cpyA8 VAL 616 H 0.51 0.10 0.27 -0.55 8.24 8.58 2cpyA8 VAL 616 HA 0.13 0.35 1.13 -0.75 4.13 4.99 2cpyA8 VAL 616 HB 0.22 -0.05 0.02 -0.04 2.12 2.26 2cpyA8 VAL 616 HG13 0.13 0.00 -0.16 -0.04 0.97 0.90 2cpyA8 VAL 616 HG23 0.23 0.04 -0.25 -0.04 0.95 0.93 2cpyA8 HIS 617 H 0.17 0.63 0.36 -0.55 8.41 9.03 2cpyA8 HIS 617 HA 0.00 0.18 0.84 -0.75 4.63 4.89 2cpyA8 HIS 617 HB2 0.14 -0.05 -0.00 -0.04 3.26 3.31 2cpyA8 HIS 617 HB3 0.07 -0.01 -0.01 -0.04 3.20 3.21 2cpyA8 HIS 617 HD2 -0.01 -0.01 0.02 -0.04 6.97 6.93 2cpyA8 HIS 617 HE1 0.05 -0.02 -0.16 -0.04 7.75 7.59 2cpyA8 VAL 618 H 0.12 0.23 0.14 -0.55 8.24 8.17 2cpyA8 VAL 618 HA 0.11 0.28 1.16 -0.75 4.13 4.93 2cpyA8 VAL 618 HB 0.04 -0.01 0.13 -0.04 2.12 2.23 2cpyA8 VAL 618 HG13 0.06 0.02 -0.10 -0.04 0.97 0.91 2cpyA8 VAL 618 HG23 0.04 0.03 -0.26 -0.04 0.95 0.73 2cpyA8 VAL 619 H 0.08 0.59 0.23 -0.55 8.24 8.59 2cpyA8 VAL 619 HA 0.03 0.18 0.84 -0.75 4.13 4.44 2cpyA8 VAL 619 HB 0.01 -0.12 0.09 -0.04 2.12 2.06 2cpyA8 VAL 619 HG13 0.04 0.01 -0.24 -0.04 0.97 0.73 2cpyA8 VAL 619 HG23 0.01 0.01 -0.21 -0.04 0.95 0.72 2cpyA8 THR 620 H 0.01 0.13 0.11 -0.55 8.28 7.99 2cpyA8 THR 620 HA 0.02 0.11 0.38 -0.75 4.39 4.14 2cpyA8 THR 620 HB 0.00 -0.14 0.06 -0.04 4.32 4.20 2cpyA8 THR 620 HG23 0.01 0.04 -0.05 -0.04 1.22 1.18 2cpyA8 LEU 621 H 0.00 0.20 0.13 -0.55 8.37 8.16 2cpyA8 LEU 621 HA -0.02 0.17 0.36 -0.75 4.35 4.10 2cpyA8 LEU 621 HB2 -0.00 0.08 0.16 -0.04 1.64 1.83 2cpyA8 LEU 621 HB3 -0.01 -0.12 0.17 -0.04 1.64 1.64 2cpyA8 LEU 621 HG -0.04 0.05 0.02 -0.04 1.64 1.62 2cpyA8 LEU 621 HD13 -0.01 0.03 0.02 -0.04 0.93 0.94 2cpyA8 LEU 621 HD23 -0.03 -0.00 -0.23 -0.04 0.89 0.59 2cpyA8 GLU 622 H -0.01 0.10 -0.01 -0.55 8.60 8.13 2cpyA8 GLU 622 HA -0.02 0.10 0.33 -0.75 4.29 3.94 2cpyA8 GLU 622 HB2 -0.01 0.03 0.11 -0.04 2.09 2.18 2cpyA8 GLU 622 HB3 -0.01 -0.06 0.06 -0.04 1.99 1.93 2cpyA8 GLU 622 HG2 -0.02 0.00 -0.23 -0.04 2.34 2.05 2cpyA8 GLU 622 HG3 -0.01 0.04 -0.00 -0.04 2.34 2.32 2cpyA8 ASP 623 H -0.02 0.04 -0.35 -0.55 8.40 7.52 2cpyA8 ASP 623 HA -0.03 0.03 0.28 -0.75 4.63 4.15 2cpyA8 ASP 623 HB2 -0.02 -0.06 0.05 -0.04 2.71 2.64 2cpyA8 ASP 623 HB3 -0.02 0.22 -0.08 -0.04 2.70 2.78 2cpyA8 MET 624 H -0.05 0.44 -0.61 -0.55 8.47 7.71 2cpyA8 MET 624 HA -0.10 -0.00 0.35 -0.75 4.52 4.01 2cpyA8 MET 624 HB2 -0.07 -0.00 0.05 -0.04 2.15 2.09 2cpyA8 MET 624 HB3 -0.09 0.09 0.11 -0.04 2.03 2.10 2cpyA8 MET 624 HG2 -0.15 -0.00 -0.21 -0.04 2.63 2.23 2cpyA8 MET 624 HG3 -0.10 -0.06 -0.06 -0.04 2.56 2.30 2cpyA8 MET 624 HE3 -0.36 0.00 -0.11 -0.04 2.10 1.60 2cpyA8 ARG 625 H -0.06 0.38 0.03 -0.55 8.46 8.25 2cpyA8 ARG 625 HA -0.05 0.04 0.37 -0.75 4.34 3.95 2cpyA8 ARG 625 HB2 -0.04 -0.05 0.09 -0.04 1.90 1.87 2cpyA8 ARG 625 HB3 -0.03 0.01 0.03 -0.04 1.80 1.77 2cpyA8 ARG 625 HG2 -0.02 0.01 0.04 -0.04 1.67 1.67 2cpyA8 ARG 625 HG3 -0.02 -0.04 -0.01 -0.04 1.67 1.57 2cpyA8 ARG 625 HD2 -0.01 -0.01 -0.20 -0.04 3.22 2.95 2cpyA8 ARG 625 HD3 -0.01 0.02 -0.07 -0.04 3.22 3.11 2cpyA8 GLU 626 H -0.04 0.44 -0.34 -0.55 8.60 8.11 2cpyA8 GLU 626 HA -0.02 0.06 0.42 -0.75 4.29 3.98 2cpyA8 GLU 626 HB2 -0.04 0.04 0.07 -0.04 2.09 2.12 2cpyA8 GLU 626 HB3 -0.03 0.03 -0.08 -0.04 1.99 1.87 2cpyA8 GLU 626 HG2 -0.02 -0.03 -0.11 -0.04 2.34 2.14 2cpyA8 GLU 626 HG3 -0.02 -0.04 -0.09 -0.04 2.34 2.15 2cpyA8 ILE 627 H -0.07 0.65 -0.02 -0.55 8.25 8.27 2cpyA8 ILE 627 HA -0.06 0.09 0.19 -0.75 4.18 3.64 2cpyA8 ILE 627 HB -0.15 0.09 0.07 -0.04 1.89 1.85 2cpyA8 ILE 627 HG12 -0.11 -0.02 -0.01 -0.04 1.49 1.30 2cpyA8 ILE 627 HG13 -0.09 0.15 0.09 -0.04 1.21 1.32 2cpyA8 ILE 627 HG23 -0.19 -0.03 -0.13 -0.04 0.93 0.54 2cpyA8 ILE 627 HD13 -0.23 -0.04 -0.15 -0.04 0.88 0.42 2cpyA8 GLU 628 H -0.05 0.38 -0.52 -0.55 8.60 7.86 2cpyA8 GLU 628 HA -0.01 -0.03 0.28 -0.75 4.29 3.78 2cpyA8 GLU 628 HB2 -0.01 0.03 0.04 -0.04 2.09 2.11 2cpyA8 GLU 628 HB3 -0.00 0.15 -0.01 -0.04 1.99 2.08 2cpyA8 GLU 628 HG2 0.03 0.02 -0.03 -0.04 2.34 2.31 2cpyA8 GLU 628 HG3 0.06 -0.05 -0.02 -0.04 2.34 2.28 2cpyA8 LYS 629 H -0.02 0.38 -0.50 -0.55 8.42 7.73 2cpyA8 LYS 629 HA -0.00 0.01 0.54 -0.75 4.32 4.12 2cpyA8 LYS 629 HB2 -0.01 0.14 0.17 -0.04 1.87 2.13 2cpyA8 LYS 629 HB3 -0.01 -0.10 0.03 -0.04 1.79 1.67 2cpyA8 LYS 629 HG2 -0.01 0.14 0.07 -0.04 1.46 1.63 2cpyA8 LYS 629 HG3 -0.01 -0.10 0.04 -0.04 1.46 1.35 2cpyA8 LYS 629 HD2 -0.00 -0.07 0.00 -0.04 1.69 1.58 2cpyA8 LYS 629 HD3 -0.00 0.02 0.03 -0.04 1.68 1.68 2cpyA8 LYS 629 HE2 -0.00 -0.02 -0.03 -0.04 2.99 2.90 2cpyA8 LYS 629 HE3 0.00 -0.06 -0.02 -0.04 2.99 2.88 2cpyA8 ASN 630 H -0.02 0.34 -0.15 -0.55 8.53 8.15 2cpyA8 ASN 630 HA -0.01 0.16 0.83 -0.75 4.76 4.99 2cpyA8 ASN 630 HB2 -0.01 -0.04 -0.12 -0.04 2.88 2.68 2cpyA8 ASN 630 HB3 -0.02 -0.06 0.09 -0.04 2.79 2.76 2cpyA8 ASN 630 HD21 -0.01 -0.06 0.00 -0.04 7.03 6.92 2cpyA8 ASN 630 HD22 -0.01 -0.06 -0.04 -0.04 7.74 7.59 2cpyA8 PRO 631 HA -0.02 0.06 0.34 -0.51 4.44 4.31 2cpyA8 PRO 631 HB2 0.01 -0.05 -0.05 -0.04 2.28 2.15 2cpyA8 PRO 631 HB3 0.02 -0.07 0.04 -0.04 2.02 1.97 2cpyA8 PRO 631 HG2 0.01 0.01 0.07 -0.04 2.03 2.08 2cpyA8 PRO 631 HG3 0.01 0.03 0.05 -0.04 2.03 2.07 2cpyA8 PRO 631 HD2 -0.00 0.02 0.04 -0.04 3.68 3.70 2cpyA8 PRO 631 HD3 -0.01 0.25 -0.53 -0.04 3.65 3.32 2cpyA8 PRO 632 HA 0.00 0.01 0.36 -0.51 4.44 4.31 2cpyA8 PRO 632 HB2 0.06 -0.02 -0.03 -0.04 2.28 2.25 2cpyA8 PRO 632 HB3 0.03 0.03 0.01 -0.04 2.02 2.05 2cpyA8 PRO 632 HG2 0.19 0.00 0.00 -0.04 2.03 2.18 2cpyA8 PRO 632 HG3 0.01 0.03 0.04 -0.04 2.03 2.08 2cpyA8 PRO 632 HD2 0.05 0.05 0.12 -0.04 3.68 3.86 2cpyA8 PRO 632 HD3 -0.04 0.15 0.14 -0.04 3.65 3.86 2cpyA8 ALA 633 H 0.00 0.11 0.13 -0.55 8.40 8.09 2cpyA8 ALA 633 HA 0.00 0.08 0.43 -0.75 4.34 4.10 2cpyA8 ALA 633 HB3 -0.00 -0.00 0.12 -0.04 1.41 1.48 2cpyA8 GLN 634 H 0.01 0.28 0.24 -0.55 8.47 8.45 2cpyA8 GLN 634 HA 0.02 0.03 0.34 -0.75 4.36 4.00 2cpyA8 GLN 634 HB2 0.01 0.07 0.14 -0.04 2.15 2.33 2cpyA8 GLN 634 HB3 -0.00 -0.06 0.22 -0.04 2.02 2.13 2cpyA8 GLN 634 HG2 0.03 0.01 0.00 -0.04 2.40 2.40 2cpyA8 GLN 634 HG3 0.01 0.03 0.04 -0.04 2.39 2.43 2cpyA8 GLN 634 HE21 0.03 0.06 -0.22 -0.04 6.97 6.80 2cpyA8 GLN 634 HE22 0.02 -0.10 -0.29 -0.04 7.69 7.28 2cpyA8 GLY 635 H 0.01 0.37 0.39 -0.55 8.43 8.65 2cpyA8 GLY 635 HA2 0.01 0.05 0.76 -0.51 4.01 4.32 2cpyA8 GLY 635 HA3 0.00 0.05 0.23 -0.51 4.01 3.78 2cpyA8 LYS 636 H 0.01 0.04 0.16 -0.55 8.42 8.07 2cpyA8 LYS 636 HA 0.01 0.21 0.76 -0.75 4.32 4.55 2cpyA8 LYS 636 HB2 0.01 -0.07 0.14 -0.04 1.87 1.90 2cpyA8 LYS 636 HB3 0.01 0.01 -0.01 -0.04 1.79 1.77 2cpyA8 LYS 636 HG2 0.02 0.04 -0.02 -0.04 1.46 1.46 2cpyA8 LYS 636 HG3 0.02 -0.03 -0.13 -0.04 1.46 1.28 2cpyA8 LYS 636 HD2 0.01 -0.01 -0.00 -0.04 1.69 1.65 2cpyA8 LYS 636 HD3 0.02 0.02 -0.02 -0.04 1.68 1.66 2cpyA8 LYS 636 HE2 0.01 0.03 -0.02 -0.04 2.99 2.97 2cpyA8 LYS 636 HE3 0.01 -0.04 0.04 -0.04 2.99 2.96 2cpyA8 SER 637 H 0.01 -0.05 0.10 -0.55 8.46 7.97 2cpyA8 SER 637 HA 0.00 -0.00 0.36 -0.75 4.49 4.10 2cpyA8 SER 637 HB2 0.00 0.02 -0.00 -0.04 3.95 3.92 2cpyA8 SER 637 HB3 0.00 -0.01 0.11 -0.04 3.93 3.99 2cpyA8 GLY 638 H 0.00 0.05 0.03 -0.55 8.43 7.97 2cpyA8 GLY 638 HA2 0.00 0.06 0.46 -0.51 4.01 4.02 2cpyA8 GLY 638 HA3 0.00 0.11 0.33 -0.51 4.01 3.94 2cpyA8 PRO 639 HA 0.00 -0.01 0.37 -0.51 4.44 4.29 2cpyA8 PRO 639 HB2 -0.00 -0.04 -0.03 -0.04 2.28 2.17 2cpyA8 PRO 639 HB3 0.00 0.04 0.05 -0.04 2.02 2.07 2cpyA8 PRO 639 HG2 -0.00 0.05 0.04 -0.04 2.03 2.08 2cpyA8 PRO 639 HG3 0.00 0.04 0.06 -0.04 2.03 2.09 2cpyA8 PRO 639 HD2 -0.00 0.16 0.13 -0.04 3.68 3.92 2cpyA8 PRO 639 HD3 0.00 0.08 0.05 -0.04 3.65 3.74 2cpyA8 SER 640 H 0.00 0.10 0.15 -0.55 8.46 8.17 2cpyA8 SER 640 HA 0.00 0.15 0.75 -0.75 4.49 4.64 2cpyA8 SER 640 HB2 0.00 0.02 0.03 -0.04 3.95 3.96 2cpyA8 SER 640 HB3 0.00 0.05 0.10 -0.04 3.93 4.04 2cpyA8 SER 641 H -0.00 0.21 0.15 -0.55 8.46 8.27 2cpyA8 SER 641 HA -0.00 0.05 0.30 -0.75 4.49 4.08 2cpyA8 SER 641 HB2 -0.00 -0.05 -0.04 -0.04 3.95 3.83 2cpyA8 SER 641 HB3 -0.00 0.08 0.06 -0.04 3.93 4.02 2cpyA8 GLY 642 H -0.00 0.05 -0.62 -0.55 8.43 7.31 2cpyA8 GLY 642 HA2 -0.00 0.25 0.61 -0.51 4.01 4.37 2cpyA8 GLY 642 HA3 -0.00 -0.01 -0.00 -0.51 4.01 3.49