============================================================================= 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 -4.777 0.560 1.452 -99.200 -91.000 PHE 25 1.000 -9.609 -13.513 5.398 -99.200 -91.000 PHE 35 1.000 2.702 -7.833 -4.894 -99.200 -91.000 HIS 47 0.900 2.805 1.177 9.934 -99.200 -91.000 PHE 64 1.000 7.496 2.094 -1.403 -99.200 -91.000 HIS 77 0.900 -3.472 -0.759 -10.162 -99.200 -91.000 PHE 87 1.000 -7.852 -4.482 -8.466 -99.200 -91.000 HIS 89 0.900 -6.215 2.126 -5.585 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cpyA6 GLY 529 HA2 0.00 -0.04 0.17 -0.51 4.01 3.63 2cpyA6 GLY 529 HA3 0.00 0.02 0.24 -0.51 4.01 3.76 2cpyA6 SER 530 H 0.00 0.21 0.02 -0.55 8.46 8.14 2cpyA6 SER 530 HA 0.00 0.18 0.70 -0.75 4.49 4.62 2cpyA6 SER 530 HB2 0.00 0.00 0.15 -0.04 3.95 4.07 2cpyA6 SER 530 HB3 0.00 0.02 0.06 -0.04 3.93 3.98 2cpyA6 SER 531 H 0.00 0.15 -0.63 -0.55 8.46 7.44 2cpyA6 SER 531 HA 0.00 0.22 0.89 -0.75 4.49 4.85 2cpyA6 SER 531 HB2 0.00 0.01 -0.09 -0.04 3.95 3.83 2cpyA6 SER 531 HB3 0.00 -0.02 0.02 -0.04 3.93 3.89 2cpyA6 GLY 532 H 0.00 0.13 0.06 -0.55 8.43 8.07 2cpyA6 GLY 532 HA2 0.00 0.06 0.26 -0.51 4.01 3.82 2cpyA6 GLY 532 HA3 0.00 0.18 0.92 -0.51 4.01 4.61 2cpyA6 SER 533 H 0.00 0.22 0.04 -0.55 8.46 8.18 2cpyA6 SER 533 HA 0.00 0.16 0.94 -0.75 4.49 4.84 2cpyA6 SER 533 HB2 0.00 -0.04 0.11 -0.04 3.95 3.98 2cpyA6 SER 533 HB3 0.00 0.07 -0.00 -0.04 3.93 3.96 2cpyA6 SER 534 H 0.00 0.14 0.03 -0.55 8.46 8.08 2cpyA6 SER 534 HA 0.00 0.05 0.44 -0.75 4.49 4.23 2cpyA6 SER 534 HB2 0.00 0.02 -0.03 -0.04 3.95 3.90 2cpyA6 SER 534 HB3 0.00 -0.01 0.00 -0.04 3.93 3.89 2cpyA6 GLY 535 H 0.00 0.11 0.00 -0.55 8.43 8.00 2cpyA6 GLY 535 HA2 0.00 0.19 0.78 -0.51 4.01 4.47 2cpyA6 GLY 535 HA3 0.00 -0.01 0.35 -0.51 4.01 3.84 2cpyA6 GLU 536 H 0.00 0.14 0.17 -0.55 8.60 8.37 2cpyA6 GLU 536 HA 0.00 0.14 0.87 -0.75 4.29 4.54 2cpyA6 GLU 536 HB2 0.00 -0.02 0.16 -0.04 2.09 2.19 2cpyA6 GLU 536 HB3 0.00 0.08 0.06 -0.04 1.99 2.08 2cpyA6 GLU 536 HG2 0.00 -0.03 -0.11 -0.04 2.34 2.16 2cpyA6 GLU 536 HG3 0.00 0.01 0.02 -0.04 2.34 2.33 2cpyA6 GLY 537 H 0.00 0.09 0.15 -0.55 8.43 8.12 2cpyA6 GLY 537 HA2 0.00 0.08 0.34 -0.51 4.01 3.92 2cpyA6 GLY 537 HA3 0.00 0.02 0.32 -0.51 4.01 3.85 2cpyA6 ASP 538 H 0.00 0.24 0.15 -0.55 8.40 8.24 2cpyA6 ASP 538 HA 0.00 0.15 0.90 -0.75 4.63 4.93 2cpyA6 ASP 538 HB2 0.00 0.07 0.08 -0.04 2.71 2.82 2cpyA6 ASP 538 HB3 0.00 -0.14 0.05 -0.04 2.70 2.58 2cpyA6 VAL 539 H 0.00 0.19 0.13 -0.55 8.24 8.01 2cpyA6 VAL 539 HA 0.00 0.05 0.35 -0.75 4.13 3.78 2cpyA6 VAL 539 HB 0.00 0.02 0.12 -0.04 2.12 2.23 2cpyA6 VAL 539 HG13 0.00 -0.02 -0.01 -0.04 0.97 0.91 2cpyA6 VAL 539 HG23 0.00 -0.00 0.05 -0.04 0.95 0.96 2cpyA6 ASN 540 H 0.00 -0.07 -0.56 -0.55 8.53 7.35 2cpyA6 ASN 540 HA 0.00 0.05 0.49 -0.75 4.76 4.55 2cpyA6 ASN 540 HB2 0.00 0.00 0.05 -0.04 2.88 2.89 2cpyA6 ASN 540 HB3 0.00 0.04 -0.03 -0.04 2.79 2.76 2cpyA6 ASN 540 HD21 0.00 0.04 -0.09 -0.04 7.03 6.94 2cpyA6 ASN 540 HD22 0.00 0.00 -0.01 -0.04 7.74 7.69 2cpyA6 SER 541 H 0.00 0.09 0.16 -0.55 8.46 8.17 2cpyA6 SER 541 HA 0.00 -0.07 0.39 -0.75 4.49 4.06 2cpyA6 SER 541 HB2 0.00 0.15 -0.07 -0.04 3.95 3.99 2cpyA6 SER 541 HB3 0.00 -0.03 0.16 -0.04 3.93 4.03 2cpyA6 ALA 542 H 0.01 0.02 -0.15 -0.55 8.40 7.74 2cpyA6 ALA 542 HA 0.01 0.19 0.60 -0.75 4.34 4.38 2cpyA6 ALA 542 HB3 0.01 0.05 0.01 -0.04 1.41 1.44 2cpyA6 LYS 543 H 0.01 0.19 0.11 -0.55 8.42 8.18 2cpyA6 LYS 543 HA 0.03 0.08 0.58 -0.75 4.32 4.25 2cpyA6 LYS 543 HB2 0.02 -0.04 0.18 -0.04 1.87 1.99 2cpyA6 LYS 543 HB3 0.03 0.06 -0.00 -0.04 1.79 1.83 2cpyA6 LYS 543 HG2 0.03 0.00 -0.31 -0.04 1.46 1.14 2cpyA6 LYS 543 HG3 0.02 -0.01 -0.13 -0.04 1.46 1.29 2cpyA6 LYS 543 HD2 0.01 -0.03 0.02 -0.04 1.69 1.65 2cpyA6 LYS 543 HD3 0.02 0.03 -0.04 -0.04 1.68 1.64 2cpyA6 LYS 543 HE2 0.02 0.07 -0.03 -0.04 2.99 3.01 2cpyA6 LYS 543 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.91 2cpyA6 VAL 544 H 0.05 0.22 0.18 -0.55 8.24 8.14 2cpyA6 VAL 544 HA 0.11 0.12 0.76 -0.75 4.13 4.37 2cpyA6 VAL 544 HB 0.12 0.07 -0.07 -0.04 2.12 2.20 2cpyA6 VAL 544 HG13 0.04 -0.06 -0.42 -0.04 0.97 0.50 2cpyA6 VAL 544 HG23 0.04 0.00 0.04 -0.04 0.95 1.00 2cpyA6 CYS 545 H 0.11 0.32 -0.06 -0.55 8.50 8.33 2cpyA6 CYS 545 HA 0.13 0.29 0.90 -0.75 4.58 5.15 2cpyA6 CYS 545 HB2 0.05 -0.01 -0.27 -0.04 2.97 2.69 2cpyA6 CYS 545 HB3 0.03 0.03 0.01 -0.04 2.97 3.00 2cpyA6 ALA 546 H 0.11 0.71 0.33 -0.55 8.40 9.01 2cpyA6 ALA 546 HA 0.16 0.27 0.87 -0.75 4.34 4.89 2cpyA6 ALA 546 HB3 0.26 0.01 -0.15 -0.04 1.41 1.49 2cpyA6 HIS 547 H 0.23 0.61 0.31 -0.55 8.41 9.02 2cpyA6 HIS 547 HA 0.08 0.20 1.07 -0.75 4.63 5.22 2cpyA6 HIS 547 HB2 0.07 -0.04 0.02 -0.04 3.26 3.27 2cpyA6 HIS 547 HB3 0.13 -0.03 0.13 -0.04 3.20 3.39 2cpyA6 HIS 547 HD2 0.02 -0.03 -0.11 -0.04 6.97 6.82 2cpyA6 HIS 547 HE1 0.04 -0.05 -0.15 -0.04 7.75 7.55 2cpyA6 ILE 548 H 0.08 0.74 0.37 -0.55 8.25 8.89 2cpyA6 ILE 548 HA 0.04 0.25 0.95 -0.75 4.18 4.65 2cpyA6 ILE 548 HB 0.03 -0.07 0.11 -0.04 1.89 1.92 2cpyA6 ILE 548 HG12 0.17 0.01 -0.23 -0.04 1.49 1.40 2cpyA6 ILE 548 HG13 0.14 -0.02 -0.24 -0.04 1.21 1.04 2cpyA6 ILE 548 HG23 -0.02 0.01 -0.16 -0.04 0.93 0.72 2cpyA6 ILE 548 HD13 0.19 -0.01 -0.17 -0.04 0.88 0.85 2cpyA6 THR 549 H 0.03 0.63 0.33 -0.55 8.28 8.72 2cpyA6 THR 549 HA -0.07 0.23 1.03 -0.75 4.39 4.83 2cpyA6 THR 549 HB 0.00 -0.08 0.13 -0.04 4.32 4.33 2cpyA6 THR 549 HG23 -0.28 -0.00 -0.22 -0.04 1.22 0.67 2cpyA6 ASN 550 H 0.04 0.18 0.21 -0.55 8.53 8.41 2cpyA6 ASN 550 HA 0.07 0.00 0.36 -0.75 4.76 4.43 2cpyA6 ASN 550 HB2 0.32 -0.15 -0.14 -0.04 2.88 2.87 2cpyA6 ASN 550 HB3 0.23 0.18 0.45 -0.04 2.79 3.61 2cpyA6 ASN 550 HD21 0.07 -0.17 0.10 -0.04 7.03 6.99 2cpyA6 ASN 550 HD22 0.03 -0.01 0.27 -0.04 7.74 7.99 2cpyA6 ILE 551 H 0.01 0.23 -0.05 -0.55 8.25 7.89 2cpyA6 ILE 551 HA -0.08 0.27 0.81 -0.75 4.18 4.44 2cpyA6 ILE 551 HB -0.08 0.02 -0.12 -0.04 1.89 1.67 2cpyA6 ILE 551 HG12 -0.00 0.20 -0.49 -0.04 1.49 1.16 2cpyA6 ILE 551 HG13 0.00 -0.08 -0.54 -0.04 1.21 0.55 2cpyA6 ILE 551 HG23 -0.10 0.02 -0.43 -0.04 0.93 0.38 2cpyA6 ILE 551 HD13 -0.00 -0.03 -0.36 -0.04 0.88 0.45 2cpyA6 PRO 552 HA -0.32 0.11 0.51 -0.51 4.44 4.23 2cpyA6 PRO 552 HB2 -0.24 -0.15 0.03 -0.04 2.28 1.88 2cpyA6 PRO 552 HB3 -0.22 0.12 0.08 -0.04 2.02 1.96 2cpyA6 PRO 552 HG2 -0.11 -0.09 0.09 -0.04 2.03 1.88 2cpyA6 PRO 552 HG3 -0.12 0.16 0.06 -0.04 2.03 2.09 2cpyA6 PRO 552 HD2 -0.11 0.05 0.11 -0.04 3.68 3.70 2cpyA6 PRO 552 HD3 -0.11 0.29 0.15 -0.04 3.65 3.94 2cpyA6 PHE 553 H -0.74 0.24 0.12 -0.55 8.34 7.41 2cpyA6 PHE 553 HA 0.00 0.09 0.32 -0.75 4.62 4.27 2cpyA6 PHE 553 HB2 0.00 0.20 -0.04 -0.04 3.15 3.27 2cpyA6 PHE 553 HB3 0.00 -0.11 -0.39 -0.04 3.06 2.52 2cpyA6 PHE 553 HD2 0.00 0.18 -0.20 -0.04 7.28 7.22 2cpyA6 PHE 553 HE2 0.00 -0.01 -0.01 -0.04 7.38 7.32 2cpyA6 PHE 553 HZ 0.00 -0.02 -0.01 -0.04 7.32 7.25 2cpyA6 SER 554 H -0.29 -0.08 -0.76 -0.55 8.46 6.78 2cpyA6 SER 554 HA 0.08 0.10 0.41 -0.75 4.49 4.32 2cpyA6 SER 554 HB2 -0.18 -0.03 0.02 -0.04 3.95 3.72 2cpyA6 SER 554 HB3 -0.10 0.00 -0.05 -0.04 3.93 3.74 2cpyA6 ILE 555 H -0.04 0.26 -0.27 -0.55 8.25 7.66 2cpyA6 ILE 555 HA 0.00 0.08 0.61 -0.75 4.18 4.11 2cpyA6 ILE 555 HB -0.01 -0.14 0.09 -0.04 1.89 1.79 2cpyA6 ILE 555 HG12 -0.03 0.38 -0.01 -0.04 1.49 1.79 2cpyA6 ILE 555 HG13 0.00 -0.03 -0.49 -0.04 1.21 0.65 2cpyA6 ILE 555 HG23 -0.05 -0.01 -0.05 -0.04 0.93 0.79 2cpyA6 ILE 555 HD13 -0.04 -0.03 -0.15 -0.04 0.88 0.62 2cpyA6 THR 556 H 0.01 0.02 0.17 -0.55 8.28 7.94 2cpyA6 THR 556 HA 0.03 0.38 0.88 -0.75 4.39 4.92 2cpyA6 THR 556 HB 0.02 -0.07 0.16 -0.04 4.32 4.39 2cpyA6 THR 556 HG23 0.02 0.10 -0.12 -0.04 1.22 1.18 2cpyA6 LYS 557 H 0.02 0.27 0.14 -0.55 8.42 8.29 2cpyA6 LYS 557 HA 0.03 0.09 0.30 -0.75 4.32 3.98 2cpyA6 LYS 557 HB2 0.00 0.06 0.16 -0.04 1.87 2.05 2cpyA6 LYS 557 HB3 0.00 -0.02 0.04 -0.04 1.79 1.77 2cpyA6 LYS 557 HG2 0.01 -0.03 -0.06 -0.04 1.46 1.34 2cpyA6 LYS 557 HG3 0.02 -0.01 0.00 -0.04 1.46 1.43 2cpyA6 LYS 557 HD2 -0.03 0.39 0.03 -0.04 1.69 2.04 2cpyA6 LYS 557 HD3 -0.03 -0.04 0.04 -0.04 1.68 1.61 2cpyA6 LYS 557 HE2 -0.01 -0.08 -0.05 -0.04 2.99 2.81 2cpyA6 LYS 557 HE3 -0.02 -0.06 -0.12 -0.04 2.99 2.74 2cpyA6 MET 558 H 0.01 0.06 -0.35 -0.55 8.47 7.65 2cpyA6 MET 558 HA 0.02 0.08 0.35 -0.75 4.52 4.21 2cpyA6 MET 558 HB2 0.01 0.03 0.07 -0.04 2.15 2.21 2cpyA6 MET 558 HB3 0.01 -0.06 0.04 -0.04 2.03 1.99 2cpyA6 MET 558 HG2 0.01 0.02 -0.06 -0.04 2.63 2.56 2cpyA6 MET 558 HG3 0.02 0.03 -0.27 -0.04 2.56 2.30 2cpyA6 MET 558 HE3 0.02 -0.00 0.04 -0.04 2.10 2.11 2cpyA6 ASP 559 H 0.02 0.13 -0.17 -0.55 8.40 7.84 2cpyA6 ASP 559 HA 0.03 0.06 0.41 -0.75 4.63 4.38 2cpyA6 ASP 559 HB2 0.01 0.05 0.20 -0.04 2.71 2.94 2cpyA6 ASP 559 HB3 0.01 0.05 -0.04 -0.04 2.70 2.68 2cpyA6 VAL 560 H 0.04 0.42 -0.13 -0.55 8.24 8.01 2cpyA6 VAL 560 HA 0.09 0.01 0.24 -0.75 4.13 3.73 2cpyA6 VAL 560 HB 0.06 0.14 0.01 -0.04 2.12 2.28 2cpyA6 VAL 560 HG13 0.11 -0.00 -0.19 -0.04 0.97 0.85 2cpyA6 VAL 560 HG23 0.03 -0.02 -0.16 -0.04 0.95 0.76 2cpyA6 LEU 561 H 0.05 0.40 -0.58 -0.55 8.37 7.70 2cpyA6 LEU 561 HA 0.06 0.04 0.33 -0.75 4.35 4.03 2cpyA6 LEU 561 HB2 0.03 0.27 0.13 -0.04 1.64 2.03 2cpyA6 LEU 561 HB3 0.03 -0.05 -0.01 -0.04 1.64 1.57 2cpyA6 LEU 561 HG 0.03 0.25 0.04 -0.04 1.64 1.92 2cpyA6 LEU 561 HD13 0.02 -0.07 -0.05 -0.04 0.93 0.79 2cpyA6 LEU 561 HD23 0.02 -0.02 -0.08 -0.04 0.89 0.78 2cpyA6 GLN 562 H 0.06 0.52 -0.13 -0.55 8.47 8.38 2cpyA6 GLN 562 HA 0.04 0.01 0.42 -0.75 4.36 4.07 2cpyA6 GLN 562 HB2 0.04 -0.01 0.17 -0.04 2.15 2.31 2cpyA6 GLN 562 HB3 0.07 0.03 0.05 -0.04 2.02 2.12 2cpyA6 GLN 562 HG2 0.04 0.00 0.03 -0.04 2.40 2.43 2cpyA6 GLN 562 HG3 0.03 -0.02 0.09 -0.04 2.39 2.44 2cpyA6 GLN 562 HE21 0.02 0.00 0.01 -0.04 6.97 6.96 2cpyA6 GLN 562 HE22 0.02 -0.03 -0.00 -0.04 7.69 7.64 2cpyA6 PHE 563 H 0.19 0.35 -0.46 -0.55 8.34 7.87 2cpyA6 PHE 563 HA 0.01 0.07 0.54 -0.75 4.62 4.48 2cpyA6 PHE 563 HB2 0.00 -0.10 0.00 -0.04 3.15 3.02 2cpyA6 PHE 563 HB3 0.02 0.22 0.08 -0.04 3.06 3.33 2cpyA6 PHE 563 HD2 0.01 0.01 -0.08 -0.04 7.28 7.18 2cpyA6 PHE 563 HE2 0.00 -0.04 -0.10 -0.04 7.38 7.20 2cpyA6 PHE 563 HZ -0.02 0.11 -0.04 -0.04 7.32 7.33 2cpyA6 LEU 564 H 0.07 0.31 -0.30 -0.55 8.37 7.90 2cpyA6 LEU 564 HA -0.22 0.17 0.67 -0.75 4.35 4.21 2cpyA6 LEU 564 HB2 0.06 0.06 0.07 -0.04 1.64 1.79 2cpyA6 LEU 564 HB3 0.06 -0.06 0.14 -0.04 1.64 1.73 2cpyA6 LEU 564 HG 0.18 0.02 -0.17 -0.04 1.64 1.63 2cpyA6 LEU 564 HD13 0.12 -0.02 -0.14 -0.04 0.93 0.84 2cpyA6 LEU 564 HD23 0.08 -0.01 -0.11 -0.04 0.89 0.81 2cpyA6 GLU 565 H -0.06 0.22 -0.76 -0.55 8.60 7.45 2cpyA6 GLU 565 HA -0.00 -0.01 0.44 -0.75 4.29 3.96 2cpyA6 GLU 565 HB2 0.00 0.04 0.10 -0.04 2.09 2.19 2cpyA6 GLU 565 HB3 -0.03 0.07 0.11 -0.04 1.99 2.09 2cpyA6 GLU 565 HG2 -0.01 0.01 -0.35 -0.04 2.34 1.95 2cpyA6 GLU 565 HG3 -0.00 -0.06 -0.02 -0.04 2.34 2.23 2cpyA6 GLY 566 H -0.00 0.14 0.12 -0.55 8.43 8.14 2cpyA6 GLY 566 HA2 -0.01 -0.04 0.31 -0.51 4.01 3.76 2cpyA6 GLY 566 HA3 -0.03 0.24 0.83 -0.51 4.01 4.54 2cpyA6 ILE 567 H -0.00 0.44 -0.16 -0.55 8.25 7.98 2cpyA6 ILE 567 HA 0.00 0.16 0.77 -0.75 4.18 4.35 2cpyA6 ILE 567 HB 0.09 0.11 0.09 -0.04 1.89 2.14 2cpyA6 ILE 567 HG12 -0.07 -0.02 -0.10 -0.04 1.49 1.25 2cpyA6 ILE 567 HG13 -0.04 -0.00 -0.26 -0.04 1.21 0.86 2cpyA6 ILE 567 HG23 0.08 -0.01 -0.18 -0.04 0.93 0.77 2cpyA6 ILE 567 HD13 -0.06 0.00 -0.18 -0.04 0.88 0.61 2cpyA6 PRO 568 HA 0.04 0.01 0.30 -0.51 4.44 4.28 2cpyA6 PRO 568 HB2 0.05 -0.06 0.22 -0.04 2.28 2.45 2cpyA6 PRO 568 HB3 0.03 0.01 0.09 -0.04 2.02 2.11 2cpyA6 PRO 568 HG2 0.01 -0.02 0.10 -0.04 2.03 2.09 2cpyA6 PRO 568 HG3 0.01 0.06 0.09 -0.04 2.03 2.15 2cpyA6 PRO 568 HD2 0.01 0.02 0.22 -0.04 3.68 3.90 2cpyA6 PRO 568 HD3 0.01 0.50 0.29 -0.04 3.65 4.40 2cpyA6 VAL 569 H 0.05 0.26 0.33 -0.55 8.24 8.33 2cpyA6 VAL 569 HA 0.06 -0.02 0.72 -0.75 4.13 4.14 2cpyA6 VAL 569 HB 0.21 -0.01 -0.26 -0.04 2.12 2.02 2cpyA6 VAL 569 HG13 0.07 0.00 0.02 -0.04 0.97 1.02 2cpyA6 VAL 569 HG23 -0.14 0.03 0.01 -0.04 0.95 0.81 2cpyA6 ASP 570 H 0.01 0.09 0.15 -0.55 8.40 8.10 2cpyA6 ASP 570 HA 0.01 0.19 0.63 -0.75 4.63 4.70 2cpyA6 ASP 570 HB2 0.01 0.06 0.12 -0.04 2.71 2.86 2cpyA6 ASP 570 HB3 0.00 -0.10 0.05 -0.04 2.70 2.62 2cpyA6 GLU 571 H 0.00 0.13 0.18 -0.55 8.60 8.37 2cpyA6 GLU 571 HA 0.01 0.20 0.49 -0.75 4.29 4.23 2cpyA6 GLU 571 HB2 -0.00 0.05 0.02 -0.04 2.09 2.11 2cpyA6 GLU 571 HB3 0.00 0.05 0.11 -0.04 1.99 2.11 2cpyA6 GLU 571 HG2 0.00 -0.05 0.17 -0.04 2.34 2.42 2cpyA6 GLU 571 HG3 -0.01 0.01 0.05 -0.04 2.34 2.36 2cpyA6 ASN 572 H -0.00 0.02 0.02 -0.55 8.53 8.02 2cpyA6 ASN 572 HA -0.03 0.15 0.38 -0.75 4.76 4.50 2cpyA6 ASN 572 HB2 0.02 -0.01 -0.03 -0.04 2.88 2.82 2cpyA6 ASN 572 HB3 0.01 0.07 0.06 -0.04 2.79 2.89 2cpyA6 ASN 572 HD21 -0.02 0.07 0.04 -0.04 7.03 7.08 2cpyA6 ASN 572 HD22 -0.01 0.01 0.03 -0.04 7.74 7.73 2cpyA6 ALA 573 H 0.00 -0.05 -0.66 -0.55 8.40 7.15 2cpyA6 ALA 573 HA 0.01 0.01 0.32 -0.75 4.34 3.93 2cpyA6 ALA 573 HB3 -0.10 0.07 0.10 -0.04 1.41 1.44 2cpyA6 VAL 574 H 0.03 0.45 -0.53 -0.55 8.24 7.64 2cpyA6 VAL 574 HA 0.05 0.28 1.04 -0.75 4.13 4.74 2cpyA6 VAL 574 HB 0.02 0.05 0.14 -0.04 2.12 2.28 2cpyA6 VAL 574 HG13 0.06 0.00 -0.16 -0.04 0.97 0.83 2cpyA6 VAL 574 HG23 -0.00 -0.00 -0.09 -0.04 0.95 0.82 2cpyA6 HIS 575 H 0.16 0.70 0.29 -0.55 8.41 9.01 2cpyA6 HIS 575 HA 0.00 0.16 1.00 -0.75 4.63 5.04 2cpyA6 HIS 575 HB2 -0.00 -0.06 0.12 -0.04 3.26 3.28 2cpyA6 HIS 575 HB3 0.00 0.03 -0.01 -0.04 3.20 3.18 2cpyA6 HIS 575 HD2 -0.02 0.04 -0.76 -0.04 6.97 6.18 2cpyA6 HIS 575 HE1 -0.01 -0.06 -0.04 -0.04 7.75 7.59 2cpyA6 VAL 576 H 0.01 0.16 0.12 -0.55 8.24 7.98 2cpyA6 VAL 576 HA 0.07 0.02 0.76 -0.75 4.13 4.24 2cpyA6 VAL 576 HB 0.02 -0.02 0.17 -0.04 2.12 2.24 2cpyA6 VAL 576 HG13 0.04 0.05 0.03 -0.04 0.97 1.06 2cpyA6 VAL 576 HG23 0.03 -0.03 -0.00 -0.04 0.95 0.91 2cpyA6 LEU 577 H 0.08 0.40 0.40 -0.55 8.37 8.70 2cpyA6 LEU 577 HA 0.05 0.14 0.57 -0.75 4.35 4.36 2cpyA6 LEU 577 HB2 0.09 -0.01 0.14 -0.04 1.64 1.82 2cpyA6 LEU 577 HB3 0.06 0.01 0.09 -0.04 1.64 1.75 2cpyA6 LEU 577 HG 0.09 -0.03 -0.06 -0.04 1.64 1.61 2cpyA6 LEU 577 HD13 0.12 0.00 -0.06 -0.04 0.93 0.95 2cpyA6 LEU 577 HD23 0.03 0.03 0.04 -0.04 0.89 0.96 2cpyA6 VAL 578 H 0.03 0.31 0.25 -0.55 8.24 8.27 2cpyA6 VAL 578 HA 0.01 0.04 0.70 -0.75 4.13 4.13 2cpyA6 VAL 578 HB 0.00 -0.03 0.14 -0.04 2.12 2.19 2cpyA6 VAL 578 HG13 0.01 0.06 -0.17 -0.04 0.97 0.83 2cpyA6 VAL 578 HG23 0.01 0.00 -0.02 -0.04 0.95 0.90 2cpyA6 ASP 579 H -0.01 0.01 0.10 -0.55 8.40 7.95 2cpyA6 ASP 579 HA -0.01 0.38 0.93 -0.75 4.63 5.17 2cpyA6 ASP 579 HB2 -0.02 0.04 -0.11 -0.04 2.71 2.58 2cpyA6 ASP 579 HB3 -0.04 -0.15 0.03 -0.04 2.70 2.50 2cpyA6 ASN 580 H -0.02 0.21 0.16 -0.55 8.53 8.34 2cpyA6 ASN 580 HA -0.01 0.14 0.38 -0.75 4.76 4.51 2cpyA6 ASN 580 HB2 -0.02 -0.05 0.15 -0.04 2.88 2.92 2cpyA6 ASN 580 HB3 -0.02 0.05 0.01 -0.04 2.79 2.80 2cpyA6 ASN 580 HD21 -0.01 0.02 0.08 -0.04 7.03 7.07 2cpyA6 ASN 580 HD22 -0.01 0.03 0.04 -0.04 7.74 7.76 2cpyA6 ASN 581 H -0.03 0.01 -0.27 -0.55 8.53 7.69 2cpyA6 ASN 581 HA -0.03 0.18 0.52 -0.75 4.76 4.68 2cpyA6 ASN 581 HB2 -0.06 0.02 0.08 -0.04 2.88 2.88 2cpyA6 ASN 581 HB3 -0.05 0.06 0.09 -0.04 2.79 2.84 2cpyA6 ASN 581 HD21 -0.09 0.07 -0.01 -0.04 7.03 6.95 2cpyA6 ASN 581 HD22 -0.07 0.05 0.02 -0.04 7.74 7.70 2cpyA6 GLY 582 H -0.03 0.21 -0.46 -0.55 8.43 7.61 2cpyA6 GLY 582 HA2 -0.01 0.09 0.38 -0.51 4.01 3.95 2cpyA6 GLY 582 HA3 -0.01 0.20 0.58 -0.51 4.01 4.26 2cpyA6 GLN 583 H -0.05 0.17 -0.81 -0.55 8.47 7.23 2cpyA6 GLN 583 HA -0.01 0.10 0.35 -0.75 4.36 4.04 2cpyA6 GLN 583 HB2 -0.13 0.05 0.02 -0.04 2.15 2.05 2cpyA6 GLN 583 HB3 -0.07 0.02 0.07 -0.04 2.02 1.99 2cpyA6 GLN 583 HG2 -0.11 -0.09 -0.03 -0.04 2.40 2.13 2cpyA6 GLN 583 HG3 -0.17 0.04 -0.05 -0.04 2.39 2.17 2cpyA6 GLN 583 HE21 -0.38 -0.03 -0.02 -0.04 6.97 6.49 2cpyA6 GLN 583 HE22 -0.23 0.02 -0.03 -0.04 7.69 7.41 2cpyA6 GLY 584 H -0.06 -0.22 -0.46 -0.55 8.43 7.15 2cpyA6 GLY 584 HA2 -0.01 -0.15 0.24 -0.51 4.01 3.59 2cpyA6 GLY 584 HA3 0.03 0.32 0.66 -0.51 4.01 4.50 2cpyA6 LEU 585 H 0.05 0.04 0.10 -0.55 8.37 8.01 2cpyA6 LEU 585 HA -0.00 0.22 0.92 -0.75 4.35 4.74 2cpyA6 LEU 585 HB2 0.05 0.02 -0.01 -0.04 1.64 1.66 2cpyA6 LEU 585 HB3 0.06 0.00 0.03 -0.04 1.64 1.69 2cpyA6 LEU 585 HG -0.01 -0.15 -0.35 -0.04 1.64 1.08 2cpyA6 LEU 585 HD13 0.02 0.03 -0.04 -0.04 0.93 0.89 2cpyA6 LEU 585 HD23 -0.03 0.01 -0.01 -0.04 0.89 0.82 2cpyA6 GLY 586 H 0.11 -0.12 0.12 -0.55 8.43 8.00 2cpyA6 GLY 586 HA2 0.11 0.04 0.11 -0.51 4.01 3.76 2cpyA6 GLY 586 HA3 0.12 0.43 0.99 -0.51 4.01 5.03 2cpyA6 GLN 587 H 0.08 0.17 0.20 -0.55 8.47 8.37 2cpyA6 GLN 587 HA 0.01 0.33 0.75 -0.75 4.36 4.69 2cpyA6 GLN 587 HB2 0.14 -0.08 -0.01 -0.04 2.15 2.16 2cpyA6 GLN 587 HB3 0.21 0.06 0.04 -0.04 2.02 2.30 2cpyA6 GLN 587 HG2 0.00 0.03 0.12 -0.04 2.40 2.51 2cpyA6 GLN 587 HG3 0.07 -0.16 -0.77 -0.04 2.39 1.48 2cpyA6 GLN 587 HE21 0.06 -0.08 -0.24 -0.04 6.97 6.68 2cpyA6 GLN 587 HE22 0.07 0.05 -0.42 -0.04 7.69 7.36 2cpyA6 ALA 588 H 0.05 0.61 0.33 -0.55 8.40 8.84 2cpyA6 ALA 588 HA 0.13 0.14 0.85 -0.75 4.34 4.71 2cpyA6 ALA 588 HB3 0.07 0.01 -0.10 -0.04 1.41 1.36 2cpyA6 LEU 589 H 0.13 0.61 0.27 -0.55 8.37 8.84 2cpyA6 LEU 589 HA 0.20 0.19 1.10 -0.75 4.35 5.09 2cpyA6 LEU 589 HB2 0.05 0.08 0.17 -0.04 1.64 1.90 2cpyA6 LEU 589 HB3 -0.00 -0.01 0.02 -0.04 1.64 1.61 2cpyA6 LEU 589 HG 0.03 -0.06 -0.19 -0.04 1.64 1.39 2cpyA6 LEU 589 HD13 -0.10 0.02 -0.06 -0.04 0.93 0.75 2cpyA6 LEU 589 HD23 -0.09 -0.03 -0.05 -0.04 0.89 0.67 2cpyA6 VAL 590 H 0.05 0.47 0.34 -0.55 8.24 8.55 2cpyA6 VAL 590 HA -0.10 0.28 0.97 -0.75 4.13 4.53 2cpyA6 VAL 590 HB -0.03 -0.07 0.04 -0.04 2.12 2.02 2cpyA6 VAL 590 HG13 -0.58 -0.00 -0.20 -0.04 0.97 0.15 2cpyA6 VAL 590 HG23 0.06 0.01 -0.30 -0.04 0.95 0.69 2cpyA6 GLN 591 H -0.24 0.59 0.22 -0.55 8.47 8.50 2cpyA6 GLN 591 HA -0.13 0.17 1.14 -0.75 4.36 4.79 2cpyA6 GLN 591 HB2 -0.13 -0.00 0.01 -0.04 2.15 1.99 2cpyA6 GLN 591 HB3 -0.11 -0.04 0.10 -0.04 2.02 1.93 2cpyA6 GLN 591 HG2 -0.02 0.20 0.13 -0.04 2.40 2.67 2cpyA6 GLN 591 HG3 -0.05 -0.08 0.03 -0.04 2.39 2.25 2cpyA6 GLN 591 HE21 -0.13 0.03 -0.04 -0.04 6.97 6.80 2cpyA6 GLN 591 HE22 -0.06 -0.04 -0.05 -0.04 7.69 7.51 2cpyA6 PHE 592 H 0.09 0.65 0.23 -0.55 8.34 8.76 2cpyA6 PHE 592 HA 0.01 0.20 0.92 -0.75 4.62 5.00 2cpyA6 PHE 592 HB2 0.01 -0.02 -0.12 -0.04 3.15 2.98 2cpyA6 PHE 592 HB3 0.01 -0.12 0.07 -0.04 3.06 2.97 2cpyA6 PHE 592 HD2 0.01 0.02 -0.26 -0.04 7.28 7.01 2cpyA6 PHE 592 HE2 0.02 0.05 -0.24 -0.04 7.38 7.17 2cpyA6 PHE 592 HZ 0.02 0.04 -0.18 -0.04 7.32 7.16 2cpyA6 LYS 593 H 0.18 0.15 0.18 -0.55 8.42 8.37 2cpyA6 LYS 593 HA 0.06 0.15 0.56 -0.75 4.32 4.33 2cpyA6 LYS 593 HB2 0.07 -0.06 0.20 -0.04 1.87 2.04 2cpyA6 LYS 593 HB3 0.04 0.02 0.05 -0.04 1.79 1.85 2cpyA6 LYS 593 HG2 0.06 -0.01 0.05 -0.04 1.46 1.51 2cpyA6 LYS 593 HG3 0.05 0.03 0.07 -0.04 1.46 1.56 2cpyA6 LYS 593 HD2 0.03 -0.00 0.02 -0.04 1.69 1.70 2cpyA6 LYS 593 HD3 0.03 0.02 0.04 -0.04 1.68 1.73 2cpyA6 LYS 593 HE2 0.02 -0.01 0.00 -0.04 2.99 2.97 2cpyA6 LYS 593 HE3 0.02 0.01 -0.01 -0.04 2.99 2.96 2cpyA6 ASN 594 H 0.08 0.09 0.12 -0.55 8.53 8.28 2cpyA6 ASN 594 HA 0.03 0.29 0.85 -0.75 4.76 5.17 2cpyA6 ASN 594 HB2 0.01 -0.09 0.04 -0.04 2.88 2.80 2cpyA6 ASN 594 HB3 0.01 0.04 0.13 -0.04 2.79 2.92 2cpyA6 ASN 594 HD21 0.02 0.06 -0.03 -0.04 7.03 7.04 2cpyA6 ASN 594 HD22 0.02 0.03 -0.11 -0.04 7.74 7.63 2cpyA6 GLU 595 H 0.01 0.25 0.11 -0.55 8.60 8.42 2cpyA6 GLU 595 HA -0.02 0.16 0.39 -0.75 4.29 4.06 2cpyA6 GLU 595 HB2 -0.01 0.00 0.07 -0.04 2.09 2.10 2cpyA6 GLU 595 HB3 -0.02 0.04 0.07 -0.04 1.99 2.04 2cpyA6 GLU 595 HG2 -0.00 0.03 0.04 -0.04 2.34 2.37 2cpyA6 GLU 595 HG3 0.01 0.18 -0.07 -0.04 2.34 2.42 2cpyA6 ASP 596 H -0.02 0.02 -0.54 -0.55 8.40 7.31 2cpyA6 ASP 596 HA -0.05 0.08 0.29 -0.75 4.63 4.20 2cpyA6 ASP 596 HB2 -0.03 0.08 0.03 -0.04 2.71 2.75 2cpyA6 ASP 596 HB3 -0.02 -0.04 0.05 -0.04 2.70 2.65 2cpyA6 ASP 597 H -0.10 0.28 -0.19 -0.55 8.40 7.83 2cpyA6 ASP 597 HA -0.22 0.15 0.55 -0.75 4.63 4.36 2cpyA6 ASP 597 HB2 -0.21 -0.04 0.07 -0.04 2.71 2.49 2cpyA6 ASP 597 HB3 -0.49 0.06 -0.05 -0.04 2.70 2.17 2cpyA6 ALA 598 H -0.28 0.15 -0.16 -0.55 8.40 7.57 2cpyA6 ALA 598 HA -0.56 0.03 0.28 -0.75 4.34 3.34 2cpyA6 ALA 598 HB3 -0.04 -0.01 0.10 -0.04 1.41 1.41 2cpyA6 ARG 599 H -0.12 0.72 -0.01 -0.55 8.46 8.49 2cpyA6 ARG 599 HA -0.06 0.01 0.30 -0.75 4.34 3.84 2cpyA6 ARG 599 HB2 -0.04 -0.02 0.05 -0.04 1.90 1.85 2cpyA6 ARG 599 HB3 -0.06 -0.02 0.05 -0.04 1.80 1.73 2cpyA6 ARG 599 HG2 -0.05 -0.07 -0.05 -0.04 1.67 1.45 2cpyA6 ARG 599 HG3 -0.09 0.11 -0.14 -0.04 1.67 1.51 2cpyA6 ARG 599 HD2 -0.05 -0.00 -0.16 -0.04 3.22 2.97 2cpyA6 ARG 599 HD3 -0.05 0.02 -0.53 -0.04 3.22 2.62 2cpyA6 LYS 600 H -0.18 0.16 -0.85 -0.55 8.42 7.00 2cpyA6 LYS 600 HA -0.08 0.07 0.50 -0.75 4.32 4.05 2cpyA6 LYS 600 HB2 -0.20 0.18 0.17 -0.04 1.87 1.99 2cpyA6 LYS 600 HB3 -0.10 -0.02 -0.03 -0.04 1.79 1.60 2cpyA6 LYS 600 HG2 -0.07 -0.05 -0.01 -0.04 1.46 1.29 2cpyA6 LYS 600 HG3 -0.11 0.31 0.14 -0.04 1.46 1.76 2cpyA6 LYS 600 HD2 -0.07 0.01 -0.03 -0.04 1.69 1.56 2cpyA6 LYS 600 HD3 -0.06 -0.04 -0.01 -0.04 1.68 1.53 2cpyA6 LYS 600 HE2 -0.10 0.20 -0.19 -0.04 2.99 2.86 2cpyA6 LYS 600 HE3 -0.11 -0.05 0.02 -0.04 2.99 2.82 2cpyA6 SER 601 H -0.27 0.58 0.06 -0.55 8.46 8.28 2cpyA6 SER 601 HA -0.05 0.06 0.31 -0.75 4.49 4.06 2cpyA6 SER 601 HB2 0.16 -0.04 -0.07 -0.04 3.95 3.96 2cpyA6 SER 601 HB3 -0.23 0.02 0.02 -0.04 3.93 3.70 2cpyA6 GLU 602 H -0.06 0.53 -0.31 -0.55 8.60 8.21 2cpyA6 GLU 602 HA 0.01 -0.02 0.27 -0.75 4.29 3.79 2cpyA6 GLU 602 HB2 -0.03 -0.04 0.05 -0.04 2.09 2.03 2cpyA6 GLU 602 HB3 -0.02 -0.05 0.00 -0.04 1.99 1.88 2cpyA6 GLU 602 HG2 -0.05 -0.07 0.03 -0.04 2.34 2.22 2cpyA6 GLU 602 HG3 -0.03 0.16 -0.19 -0.04 2.34 2.24 2cpyA6 ARG 603 H -0.03 0.43 -0.81 -0.55 8.46 7.50 2cpyA6 ARG 603 HA 0.01 0.02 0.48 -0.75 4.34 4.10 2cpyA6 ARG 603 HB2 -0.03 0.01 0.17 -0.04 1.90 2.01 2cpyA6 ARG 603 HB3 -0.04 0.15 0.08 -0.04 1.80 1.95 2cpyA6 ARG 603 HG2 -0.02 -0.00 0.12 -0.04 1.67 1.72 2cpyA6 ARG 603 HG3 -0.02 -0.05 0.10 -0.04 1.67 1.66 2cpyA6 ARG 603 HD2 -0.04 -0.01 0.03 -0.04 3.22 3.17 2cpyA6 ARG 603 HD3 -0.03 -0.00 -0.01 -0.04 3.22 3.13 2cpyA6 LEU 604 H 0.01 0.51 -0.46 -0.55 8.37 7.89 2cpyA6 LEU 604 HA 0.00 0.15 0.67 -0.75 4.35 4.42 2cpyA6 LEU 604 HB2 0.01 0.17 0.07 -0.04 1.64 1.85 2cpyA6 LEU 604 HB3 0.03 -0.11 0.11 -0.04 1.64 1.63 2cpyA6 LEU 604 HG -0.11 0.01 -0.12 -0.04 1.64 1.38 2cpyA6 LEU 604 HD13 -0.41 -0.01 -0.03 -0.04 0.93 0.43 2cpyA6 LEU 604 HD23 -0.16 -0.00 -0.02 -0.04 0.89 0.67 2cpyA6 HIS 605 H 0.12 0.29 -0.53 -0.55 8.41 7.74 2cpyA6 HIS 605 HA -0.02 -0.15 0.46 -0.75 4.63 4.17 2cpyA6 HIS 605 HB2 -0.02 0.09 0.18 -0.04 3.26 3.47 2cpyA6 HIS 605 HB3 -0.02 0.04 0.09 -0.04 3.20 3.26 2cpyA6 HIS 605 HD2 -0.00 -0.01 0.00 -0.04 6.97 6.92 2cpyA6 HIS 605 HE1 0.18 -0.06 0.08 -0.04 7.75 7.90 2cpyA6 ARG 606 H -0.43 0.06 0.36 -0.55 8.46 7.91 2cpyA6 ARG 606 HA -0.67 0.07 0.45 -0.75 4.34 3.44 2cpyA6 ARG 606 HB2 -0.24 0.25 0.20 -0.04 1.90 2.07 2cpyA6 ARG 606 HB3 -0.29 -0.06 0.22 -0.04 1.80 1.62 2cpyA6 ARG 606 HG2 -0.64 -0.02 0.03 -0.04 1.67 1.00 2cpyA6 ARG 606 HG3 -1.04 -0.08 -0.35 -0.04 1.67 0.16 2cpyA6 ARG 606 HD2 -0.12 -0.02 0.01 -0.04 3.22 3.05 2cpyA6 ARG 606 HD3 -0.08 -0.04 -0.02 -0.04 3.22 3.04 2cpyA6 LYS 607 H -0.15 0.15 0.08 -0.55 8.42 7.94 2cpyA6 LYS 607 HA -0.04 0.18 0.64 -0.75 4.32 4.35 2cpyA6 LYS 607 HB2 0.21 0.04 0.09 -0.04 1.87 2.17 2cpyA6 LYS 607 HB3 0.23 -0.18 0.07 -0.04 1.79 1.88 2cpyA6 LYS 607 HG2 0.05 0.09 -0.25 -0.04 1.46 1.31 2cpyA6 LYS 607 HG3 0.19 -0.01 0.08 -0.04 1.46 1.68 2cpyA6 LYS 607 HD2 0.02 0.02 0.01 -0.04 1.69 1.70 2cpyA6 LYS 607 HD3 0.16 -0.08 0.04 -0.04 1.68 1.76 2cpyA6 LYS 607 HE2 0.02 -0.12 0.10 -0.04 2.99 2.94 2cpyA6 LYS 607 HE3 -0.00 0.14 -0.04 -0.04 2.99 3.04 2cpyA6 LYS 608 H 0.03 0.19 0.06 -0.55 8.42 8.15 2cpyA6 LYS 608 HA -0.10 0.31 0.78 -0.75 4.32 4.55 2cpyA6 LYS 608 HB2 -0.02 -0.02 0.15 -0.04 1.87 1.94 2cpyA6 LYS 608 HB3 -0.05 -0.07 -0.11 -0.04 1.79 1.52 2cpyA6 LYS 608 HG2 -0.07 0.09 -0.29 -0.04 1.46 1.15 2cpyA6 LYS 608 HG3 -0.05 0.02 -0.25 -0.04 1.46 1.13 2cpyA6 LYS 608 HD2 -0.03 -0.02 -0.04 -0.04 1.69 1.57 2cpyA6 LYS 608 HD3 -0.03 -0.02 -0.09 -0.04 1.68 1.49 2cpyA6 LYS 608 HE2 -0.05 0.08 -0.07 -0.04 2.99 2.91 2cpyA6 LYS 608 HE3 -0.03 -0.03 -0.04 -0.04 2.99 2.86 2cpyA6 LEU 609 H -0.18 0.67 0.11 -0.55 8.37 8.43 2cpyA6 LEU 609 HA -0.11 0.10 0.82 -0.75 4.35 4.40 2cpyA6 LEU 609 HB2 -0.67 0.00 -0.01 -0.04 1.64 0.92 2cpyA6 LEU 609 HB3 -0.29 0.07 0.09 -0.04 1.64 1.47 2cpyA6 LEU 609 HG -0.35 0.02 -0.03 -0.04 1.64 1.24 2cpyA6 LEU 609 HD13 -0.42 0.00 -0.11 -0.04 0.93 0.36 2cpyA6 LEU 609 HD23 -0.11 -0.02 -0.27 -0.04 0.89 0.44 2cpyA6 ASN 610 H -0.04 0.23 0.16 -0.55 8.53 8.33 2cpyA6 ASN 610 HA -0.04 0.04 0.31 -0.75 4.76 4.32 2cpyA6 ASN 610 HB2 -0.09 0.22 -0.21 -0.04 2.88 2.77 2cpyA6 ASN 610 HB3 -0.06 0.00 0.23 -0.04 2.79 2.91 2cpyA6 ASN 610 HD21 -0.06 0.01 -0.03 -0.04 7.03 6.90 2cpyA6 ASN 610 HD22 -0.04 -0.03 -0.05 -0.04 7.74 7.58 2cpyA6 GLY 611 H -0.04 0.13 -0.33 -0.55 8.43 7.65 2cpyA6 GLY 611 HA2 -0.04 0.01 0.18 -0.51 4.01 3.65 2cpyA6 GLY 611 HA3 -0.04 0.09 0.40 -0.51 4.01 3.95 2cpyA6 ARG 612 H -0.08 0.17 -0.85 -0.55 8.46 7.16 2cpyA6 ARG 612 HA -0.05 0.12 0.91 -0.75 4.34 4.56 2cpyA6 ARG 612 HB2 -0.09 0.21 0.06 -0.04 1.90 2.04 2cpyA6 ARG 612 HB3 -0.06 0.15 -0.03 -0.04 1.80 1.82 2cpyA6 ARG 612 HG2 -0.05 0.02 -0.07 -0.04 1.67 1.53 2cpyA6 ARG 612 HG3 -0.07 0.07 -0.18 -0.04 1.67 1.45 2cpyA6 ARG 612 HD2 -0.09 -0.07 -0.05 -0.04 3.22 2.97 2cpyA6 ARG 612 HD3 -0.09 -0.01 -0.08 -0.04 3.22 3.00 2cpyA6 GLU 613 H -0.05 0.10 0.13 -0.55 8.60 8.23 2cpyA6 GLU 613 HA -0.19 0.30 0.62 -0.75 4.29 4.27 2cpyA6 GLU 613 HB2 -0.02 -0.06 0.17 -0.04 2.09 2.14 2cpyA6 GLU 613 HB3 -0.37 0.03 -0.00 -0.04 1.99 1.61 2cpyA6 GLU 613 HG2 -0.12 0.08 -0.02 -0.04 2.34 2.24 2cpyA6 GLU 613 HG3 -0.05 -0.05 0.05 -0.04 2.34 2.25 2cpyA6 ALA 614 H -0.27 0.61 0.26 -0.55 8.40 8.46 2cpyA6 ALA 614 HA -0.11 0.35 0.88 -0.75 4.34 4.71 2cpyA6 ALA 614 HB3 -0.23 -0.03 -0.03 -0.04 1.41 1.07 2cpyA6 PHE 615 H 0.14 0.58 0.22 -0.55 8.34 8.72 2cpyA6 PHE 615 HA 0.09 0.02 1.07 -0.75 4.62 5.05 2cpyA6 PHE 615 HB2 0.09 -0.04 0.07 -0.04 3.15 3.22 2cpyA6 PHE 615 HB3 0.16 0.03 -0.02 -0.04 3.06 3.19 2cpyA6 PHE 615 HD2 0.05 0.04 -0.07 -0.04 7.28 7.26 2cpyA6 PHE 615 HE2 -0.03 0.02 -0.05 -0.04 7.38 7.28 2cpyA6 PHE 615 HZ -0.02 -0.01 -0.04 -0.04 7.32 7.20 2cpyA6 VAL 616 H 0.51 0.08 0.19 -0.55 8.24 8.48 2cpyA6 VAL 616 HA 0.12 0.40 0.95 -0.75 4.13 4.85 2cpyA6 VAL 616 HB 0.10 -0.01 -0.02 -0.04 2.12 2.15 2cpyA6 VAL 616 HG13 0.10 -0.02 -0.29 -0.04 0.97 0.72 2cpyA6 VAL 616 HG23 0.19 0.01 -0.32 -0.04 0.95 0.78 2cpyA6 HIS 617 H 0.16 0.41 0.25 -0.55 8.41 8.69 2cpyA6 HIS 617 HA -0.04 0.17 0.92 -0.75 4.63 4.92 2cpyA6 HIS 617 HB2 0.11 -0.01 0.10 -0.04 3.26 3.42 2cpyA6 HIS 617 HB3 0.05 0.02 -0.08 -0.04 3.20 3.15 2cpyA6 HIS 617 HD2 -0.01 0.00 -0.00 -0.04 6.97 6.92 2cpyA6 HIS 617 HE1 0.06 -0.03 -0.13 -0.04 7.75 7.60 2cpyA6 VAL 618 H 0.03 0.19 0.12 -0.55 8.24 8.03 2cpyA6 VAL 618 HA 0.09 0.25 0.81 -0.75 4.13 4.52 2cpyA6 VAL 618 HB 0.02 -0.02 0.18 -0.04 2.12 2.26 2cpyA6 VAL 618 HG13 0.03 0.02 -0.09 -0.04 0.97 0.89 2cpyA6 VAL 618 HG23 0.01 0.01 -0.04 -0.04 0.95 0.88 2cpyA6 VAL 619 H 0.09 0.46 0.21 -0.55 8.24 8.44 2cpyA6 VAL 619 HA 0.04 0.21 0.86 -0.75 4.13 4.49 2cpyA6 VAL 619 HB 0.02 -0.20 0.11 -0.04 2.12 2.01 2cpyA6 VAL 619 HG13 0.06 0.04 -0.34 -0.04 0.97 0.69 2cpyA6 VAL 619 HG23 0.04 0.05 -0.18 -0.04 0.95 0.82 2cpyA6 THR 620 H 0.01 0.11 0.11 -0.55 8.28 7.96 2cpyA6 THR 620 HA 0.02 0.21 0.74 -0.75 4.39 4.61 2cpyA6 THR 620 HB 0.01 -0.14 0.10 -0.04 4.32 4.24 2cpyA6 THR 620 HG23 0.01 0.06 -0.21 -0.04 1.22 1.04 2cpyA6 LEU 621 H 0.01 0.25 0.16 -0.55 8.37 8.24 2cpyA6 LEU 621 HA -0.01 0.18 0.41 -0.75 4.35 4.17 2cpyA6 LEU 621 HB2 0.00 0.07 0.17 -0.04 1.64 1.85 2cpyA6 LEU 621 HB3 -0.01 -0.09 0.16 -0.04 1.64 1.67 2cpyA6 LEU 621 HG -0.01 0.02 0.01 -0.04 1.64 1.62 2cpyA6 LEU 621 HD13 -0.03 -0.00 -0.19 -0.04 0.93 0.67 2cpyA6 LEU 621 HD23 -0.02 0.02 0.00 -0.04 0.89 0.86 2cpyA6 GLU 622 H -0.01 0.10 0.03 -0.55 8.60 8.18 2cpyA6 GLU 622 HA -0.02 0.12 0.34 -0.75 4.29 3.98 2cpyA6 GLU 622 HB2 -0.01 0.09 0.01 -0.04 2.09 2.13 2cpyA6 GLU 622 HB3 -0.01 0.03 0.12 -0.04 1.99 2.09 2cpyA6 GLU 622 HG2 -0.01 -0.19 0.05 -0.04 2.34 2.15 2cpyA6 GLU 622 HG3 -0.01 0.08 -0.08 -0.04 2.34 2.29 2cpyA6 ASP 623 H -0.01 -0.02 -0.48 -0.55 8.40 7.34 2cpyA6 ASP 623 HA -0.02 0.09 0.36 -0.75 4.63 4.30 2cpyA6 ASP 623 HB2 -0.01 -0.09 0.06 -0.04 2.71 2.63 2cpyA6 ASP 623 HB3 -0.02 0.10 -0.08 -0.04 2.70 2.66 2cpyA6 MET 624 H -0.03 0.47 -0.16 -0.55 8.47 8.20 2cpyA6 MET 624 HA -0.08 0.00 0.27 -0.75 4.52 3.96 2cpyA6 MET 624 HB2 -0.03 0.03 0.06 -0.04 2.15 2.17 2cpyA6 MET 624 HB3 -0.06 0.13 0.05 -0.04 2.03 2.11 2cpyA6 MET 624 HG2 -0.10 0.00 -0.06 -0.04 2.63 2.43 2cpyA6 MET 624 HG3 -0.05 -0.06 -0.04 -0.04 2.56 2.37 2cpyA6 MET 624 HE3 -0.25 0.01 -0.15 -0.04 2.10 1.66 2cpyA6 ARG 625 H -0.05 0.31 -0.68 -0.55 8.46 7.49 2cpyA6 ARG 625 HA -0.06 0.05 0.46 -0.75 4.34 4.04 2cpyA6 ARG 625 HB2 -0.04 -0.02 0.07 -0.04 1.90 1.86 2cpyA6 ARG 625 HB3 -0.03 0.17 0.16 -0.04 1.80 2.06 2cpyA6 ARG 625 HG2 -0.02 -0.03 -0.02 -0.04 1.67 1.56 2cpyA6 ARG 625 HG3 -0.02 -0.02 -0.09 -0.04 1.67 1.49 2cpyA6 ARG 625 HD2 -0.04 0.01 0.01 -0.04 3.22 3.16 2cpyA6 ARG 625 HD3 -0.03 -0.02 -0.02 -0.04 3.22 3.10 2cpyA6 GLU 626 H -0.04 0.42 0.08 -0.55 8.60 8.52 2cpyA6 GLU 626 HA -0.03 0.00 0.40 -0.75 4.29 3.91 2cpyA6 GLU 626 HB2 -0.03 0.08 0.17 -0.04 2.09 2.27 2cpyA6 GLU 626 HB3 -0.03 0.01 0.02 -0.04 1.99 1.95 2cpyA6 GLU 626 HG2 -0.02 -0.01 0.05 -0.04 2.34 2.32 2cpyA6 GLU 626 HG3 -0.02 0.03 0.06 -0.04 2.34 2.37 2cpyA6 ILE 627 H -0.06 0.39 -0.49 -0.55 8.25 7.53 2cpyA6 ILE 627 HA -0.07 0.19 0.37 -0.75 4.18 3.92 2cpyA6 ILE 627 HB -0.16 0.13 -0.02 -0.04 1.89 1.79 2cpyA6 ILE 627 HG12 -0.10 0.00 -0.09 -0.04 1.49 1.26 2cpyA6 ILE 627 HG13 -0.08 0.22 -0.13 -0.04 1.21 1.17 2cpyA6 ILE 627 HG23 -0.33 -0.02 -0.08 -0.04 0.93 0.46 2cpyA6 ILE 627 HD13 -0.17 -0.05 -0.19 -0.04 0.88 0.44 2cpyA6 GLU 628 H -0.06 0.30 -0.31 -0.55 8.60 7.99 2cpyA6 GLU 628 HA -0.02 0.02 0.40 -0.75 4.29 3.94 2cpyA6 GLU 628 HB2 -0.04 0.06 0.14 -0.04 2.09 2.20 2cpyA6 GLU 628 HB3 -0.02 0.04 0.12 -0.04 1.99 2.09 2cpyA6 GLU 628 HG2 0.04 -0.01 0.01 -0.04 2.34 2.33 2cpyA6 GLU 628 HG3 0.06 -0.05 -0.02 -0.04 2.34 2.28 2cpyA6 LYS 629 H -0.02 0.37 -0.12 -0.55 8.42 8.10 2cpyA6 LYS 629 HA -0.00 0.00 0.41 -0.75 4.32 3.97 2cpyA6 LYS 629 HB2 -0.01 -0.06 0.04 -0.04 1.87 1.80 2cpyA6 LYS 629 HB3 -0.01 -0.04 0.08 -0.04 1.79 1.78 2cpyA6 LYS 629 HG2 -0.02 0.02 0.17 -0.04 1.46 1.59 2cpyA6 LYS 629 HG3 -0.01 0.12 -0.06 -0.04 1.46 1.46 2cpyA6 LYS 629 HD2 -0.01 -0.03 -0.03 -0.04 1.69 1.57 2cpyA6 LYS 629 HD3 -0.01 -0.07 -0.01 -0.04 1.68 1.55 2cpyA6 LYS 629 HE2 -0.01 -0.08 0.01 -0.04 2.99 2.87 2cpyA6 LYS 629 HE3 -0.02 -0.05 0.11 -0.04 2.99 2.99 2cpyA6 ASN 630 H -0.02 0.31 -0.44 -0.55 8.53 7.84 2cpyA6 ASN 630 HA -0.01 0.16 0.83 -0.75 4.76 4.99 2cpyA6 ASN 630 HB2 -0.01 -0.07 -0.13 -0.04 2.88 2.63 2cpyA6 ASN 630 HB3 -0.02 0.01 0.13 -0.04 2.79 2.88 2cpyA6 ASN 630 HD21 -0.01 -0.01 -0.00 -0.04 7.03 6.97 2cpyA6 ASN 630 HD22 -0.01 -0.06 -0.02 -0.04 7.74 7.61 2cpyA6 PRO 631 HA -0.01 0.14 0.55 -0.51 4.44 4.62 2cpyA6 PRO 631 HB2 0.03 0.01 -0.00 -0.04 2.28 2.28 2cpyA6 PRO 631 HB3 0.02 0.01 0.11 -0.04 2.02 2.12 2cpyA6 PRO 631 HG2 0.01 -0.06 0.08 -0.04 2.03 2.02 2cpyA6 PRO 631 HG3 0.01 0.03 0.10 -0.04 2.03 2.14 2cpyA6 PRO 631 HD2 0.00 0.01 0.17 -0.04 3.68 3.82 2cpyA6 PRO 631 HD3 0.00 0.31 -0.18 -0.04 3.65 3.74 2cpyA6 PRO 632 HA 0.01 0.12 0.42 -0.51 4.44 4.48 2cpyA6 PRO 632 HB2 0.03 -0.02 0.02 -0.04 2.28 2.27 2cpyA6 PRO 632 HB3 0.02 0.05 0.06 -0.04 2.02 2.11 2cpyA6 PRO 632 HG2 0.13 -0.03 -0.10 -0.04 2.03 1.99 2cpyA6 PRO 632 HG3 0.11 0.02 0.00 -0.04 2.03 2.12 2cpyA6 PRO 632 HD2 0.08 0.04 0.14 -0.04 3.68 3.90 2cpyA6 PRO 632 HD3 0.01 0.22 0.21 -0.04 3.65 4.04 2cpyA6 ALA 633 H 0.01 0.21 0.11 -0.55 8.40 8.18 2cpyA6 ALA 633 HA 0.03 0.13 0.66 -0.75 4.34 4.40 2cpyA6 ALA 633 HB3 0.01 0.04 -0.10 -0.04 1.41 1.32 2cpyA6 GLN 634 H 0.02 0.14 0.06 -0.55 8.47 8.16 2cpyA6 GLN 634 HA 0.01 -0.00 0.36 -0.75 4.36 3.97 2cpyA6 GLN 634 HB2 0.03 0.01 0.16 -0.04 2.15 2.31 2cpyA6 GLN 634 HB3 0.02 0.00 0.20 -0.04 2.02 2.20 2cpyA6 GLN 634 HG2 0.01 0.05 -0.07 -0.04 2.40 2.35 2cpyA6 GLN 634 HG3 0.02 -0.01 0.04 -0.04 2.39 2.41 2cpyA6 GLN 634 HE21 0.02 0.01 0.01 -0.04 6.97 6.97 2cpyA6 GLN 634 HE22 0.03 -0.00 0.01 -0.04 7.69 7.68 2cpyA6 GLY 635 H -0.01 0.10 0.21 -0.55 8.43 8.19 2cpyA6 GLY 635 HA2 -0.00 0.11 0.54 -0.51 4.01 4.15 2cpyA6 GLY 635 HA3 -0.01 0.00 0.35 -0.51 4.01 3.85 2cpyA6 LYS 636 H -0.01 0.23 0.10 -0.55 8.42 8.19 2cpyA6 LYS 636 HA -0.03 0.12 0.96 -0.75 4.32 4.62 2cpyA6 LYS 636 HB2 -0.01 -0.01 -0.07 -0.04 1.87 1.74 2cpyA6 LYS 636 HB3 -0.01 0.05 0.08 -0.04 1.79 1.87 2cpyA6 LYS 636 HG2 -0.01 0.01 -0.14 -0.04 1.46 1.27 2cpyA6 LYS 636 HG3 -0.02 -0.00 0.05 -0.04 1.46 1.44 2cpyA6 LYS 636 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.61 2cpyA6 LYS 636 HD3 -0.01 0.01 -0.04 -0.04 1.68 1.60 2cpyA6 LYS 636 HE2 -0.01 -0.00 -0.02 -0.04 2.99 2.92 2cpyA6 LYS 636 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.92 2cpyA6 SER 637 H -0.04 0.12 0.06 -0.55 8.46 8.06 2cpyA6 SER 637 HA -0.03 0.15 0.64 -0.75 4.49 4.50 2cpyA6 SER 637 HB2 -0.06 0.06 -0.02 -0.04 3.95 3.89 2cpyA6 SER 637 HB3 -0.05 -0.00 0.02 -0.04 3.93 3.85 2cpyA6 GLY 638 H -0.03 -0.00 -0.05 -0.55 8.43 7.80 2cpyA6 GLY 638 HA2 -0.01 0.06 0.33 -0.51 4.01 3.88 2cpyA6 GLY 638 HA3 -0.01 0.10 0.46 -0.51 4.01 4.04 2cpyA6 PRO 639 HA -0.00 0.02 0.34 -0.51 4.44 4.29 2cpyA6 PRO 639 HB2 0.00 0.02 -0.09 -0.04 2.28 2.17 2cpyA6 PRO 639 HB3 -0.00 0.03 0.07 -0.04 2.02 2.07 2cpyA6 PRO 639 HG2 -0.00 0.06 0.02 -0.04 2.03 2.07 2cpyA6 PRO 639 HG3 -0.01 0.04 0.06 -0.04 2.03 2.08 2cpyA6 PRO 639 HD2 -0.01 0.16 0.11 -0.04 3.68 3.90 2cpyA6 PRO 639 HD3 -0.01 0.04 0.06 -0.04 3.65 3.70 2cpyA6 SER 640 H 0.01 0.12 0.10 -0.55 8.46 8.14 2cpyA6 SER 640 HA 0.02 0.25 0.97 -0.75 4.49 4.97 2cpyA6 SER 640 HB2 0.03 0.05 0.04 -0.04 3.95 4.04 2cpyA6 SER 640 HB3 0.03 -0.04 0.22 -0.04 3.93 4.10 2cpyA6 SER 641 H 0.01 0.34 0.03 -0.55 8.46 8.30 2cpyA6 SER 641 HA 0.01 0.18 0.73 -0.75 4.49 4.66 2cpyA6 SER 641 HB2 0.01 -0.08 0.09 -0.04 3.95 3.92 2cpyA6 SER 641 HB3 0.01 0.02 -0.23 -0.04 3.93 3.69 2cpyA6 GLY 642 H 0.01 0.12 0.04 -0.55 8.43 8.06 2cpyA6 GLY 642 HA2 0.01 0.19 0.42 -0.51 4.01 4.12 2cpyA6 GLY 642 HA3 0.01 0.08 0.15 -0.51 4.01 3.74