============================================================================= 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 -4.780 0.767 1.218 -99.200 -91.000 PHE 25 1.000 -9.711 -13.243 4.959 -99.200 -91.000 PHE 35 1.000 2.538 -8.049 -4.544 -99.200 -91.000 HIS 47 0.900 2.799 1.799 8.721 -99.200 -91.000 PHE 64 1.000 7.412 2.334 -1.180 -99.200 -91.000 HIS 77 0.900 -3.350 -0.882 -10.285 -99.200 -91.000 PHE 87 1.000 -7.784 -4.235 -8.596 -99.200 -91.000 HIS 89 0.900 -6.251 2.040 -6.259 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cpyA18 GLY 529 HA2 0.00 0.01 0.18 -0.51 4.01 3.69 2cpyA18 GLY 529 HA3 0.00 -0.08 0.19 -0.51 4.01 3.62 2cpyA18 SER 530 H 0.00 0.13 0.06 -0.55 8.46 8.11 2cpyA18 SER 530 HA 0.00 -0.02 0.29 -0.75 4.49 4.01 2cpyA18 SER 530 HB2 0.00 0.00 0.02 -0.04 3.95 3.93 2cpyA18 SER 530 HB3 0.00 0.12 -0.07 -0.04 3.93 3.95 2cpyA18 SER 531 H 0.00 0.01 -0.56 -0.55 8.46 7.36 2cpyA18 SER 531 HA 0.00 0.17 0.85 -0.75 4.49 4.75 2cpyA18 SER 531 HB2 0.00 -0.08 0.08 -0.04 3.95 3.90 2cpyA18 SER 531 HB3 0.00 -0.01 0.08 -0.04 3.93 3.96 2cpyA18 GLY 532 H 0.00 0.24 -0.15 -0.55 8.43 7.97 2cpyA18 GLY 532 HA2 0.00 0.21 0.92 -0.51 4.01 4.63 2cpyA18 GLY 532 HA3 0.00 -0.04 0.32 -0.51 4.01 3.78 2cpyA18 SER 533 H 0.00 0.25 0.19 -0.55 8.46 8.36 2cpyA18 SER 533 HA 0.00 0.09 0.47 -0.75 4.49 4.30 2cpyA18 SER 533 HB2 0.00 0.01 0.13 -0.04 3.95 4.05 2cpyA18 SER 533 HB3 0.00 0.20 -0.07 -0.04 3.93 4.02 2cpyA18 SER 534 H 0.00 0.21 0.20 -0.55 8.46 8.33 2cpyA18 SER 534 HA 0.00 0.18 0.87 -0.75 4.49 4.78 2cpyA18 SER 534 HB2 0.00 -0.00 0.03 -0.04 3.95 3.94 2cpyA18 SER 534 HB3 0.00 0.04 0.15 -0.04 3.93 4.08 2cpyA18 GLY 535 H 0.00 0.19 0.15 -0.55 8.43 8.23 2cpyA18 GLY 535 HA2 0.00 0.21 0.81 -0.51 4.01 4.52 2cpyA18 GLY 535 HA3 0.00 -0.02 0.31 -0.51 4.01 3.79 2cpyA18 GLU 536 H 0.00 0.04 0.17 -0.55 8.60 8.26 2cpyA18 GLU 536 HA 0.00 0.25 1.00 -0.75 4.29 4.78 2cpyA18 GLU 536 HB2 0.00 -0.00 -0.01 -0.04 2.09 2.04 2cpyA18 GLU 536 HB3 0.00 0.03 0.12 -0.04 1.99 2.10 2cpyA18 GLU 536 HG2 0.00 -0.00 -0.01 -0.04 2.34 2.29 2cpyA18 GLU 536 HG3 0.00 -0.03 -0.03 -0.04 2.34 2.24 2cpyA18 GLY 537 H 0.00 0.09 0.23 -0.55 8.43 8.21 2cpyA18 GLY 537 HA2 0.00 0.04 0.33 -0.51 4.01 3.87 2cpyA18 GLY 537 HA3 0.00 0.19 0.67 -0.51 4.01 4.36 2cpyA18 ASP 538 H 0.01 0.22 0.17 -0.55 8.40 8.25 2cpyA18 ASP 538 HA 0.00 0.23 0.95 -0.75 4.63 5.06 2cpyA18 ASP 538 HB2 0.00 -0.08 0.07 -0.04 2.71 2.66 2cpyA18 ASP 538 HB3 0.00 0.00 0.14 -0.04 2.70 2.80 2cpyA18 VAL 539 H 0.00 0.21 0.16 -0.55 8.24 8.06 2cpyA18 VAL 539 HA 0.01 0.16 0.53 -0.75 4.13 4.07 2cpyA18 VAL 539 HB 0.01 0.05 0.11 -0.04 2.12 2.25 2cpyA18 VAL 539 HG13 0.00 0.02 -0.02 -0.04 0.97 0.94 2cpyA18 VAL 539 HG23 0.00 0.01 -0.01 -0.04 0.95 0.91 2cpyA18 ASN 540 H 0.00 -0.07 -0.25 -0.55 8.53 7.67 2cpyA18 ASN 540 HA 0.00 0.22 0.69 -0.75 4.76 4.92 2cpyA18 ASN 540 HB2 0.00 0.01 0.05 -0.04 2.88 2.90 2cpyA18 ASN 540 HB3 0.00 -0.05 0.07 -0.04 2.79 2.77 2cpyA18 ASN 540 HD21 0.00 0.02 0.06 -0.04 7.03 7.07 2cpyA18 ASN 540 HD22 0.00 0.02 0.02 -0.04 7.74 7.74 2cpyA18 SER 541 H 0.00 0.00 -0.16 -0.55 8.46 7.76 2cpyA18 SER 541 HA 0.01 0.18 0.91 -0.75 4.49 4.83 2cpyA18 SER 541 HB2 0.00 -0.02 0.06 -0.04 3.95 3.96 2cpyA18 SER 541 HB3 0.00 0.06 -0.07 -0.04 3.93 3.88 2cpyA18 ALA 542 H 0.01 0.19 -0.01 -0.55 8.40 8.05 2cpyA18 ALA 542 HA 0.01 0.17 0.80 -0.75 4.34 4.57 2cpyA18 ALA 542 HB3 0.02 0.03 0.01 -0.04 1.41 1.42 2cpyA18 LYS 543 H 0.02 0.21 0.09 -0.55 8.42 8.19 2cpyA18 LYS 543 HA 0.03 0.10 0.61 -0.75 4.32 4.31 2cpyA18 LYS 543 HB2 0.02 0.02 0.16 -0.04 1.87 2.03 2cpyA18 LYS 543 HB3 0.04 0.07 -0.04 -0.04 1.79 1.81 2cpyA18 LYS 543 HG2 0.03 -0.00 -0.29 -0.04 1.46 1.15 2cpyA18 LYS 543 HG3 0.02 -0.06 -0.23 -0.04 1.46 1.15 2cpyA18 LYS 543 HD2 0.02 0.05 -0.03 -0.04 1.69 1.68 2cpyA18 LYS 543 HD3 0.02 0.06 -0.04 -0.04 1.68 1.67 2cpyA18 LYS 543 HE2 0.01 -0.09 0.07 -0.04 2.99 2.94 2cpyA18 LYS 543 HE3 0.01 0.06 0.02 -0.04 2.99 3.04 2cpyA18 VAL 544 H 0.05 0.22 0.01 -0.55 8.24 7.97 2cpyA18 VAL 544 HA 0.14 0.14 0.75 -0.75 4.13 4.40 2cpyA18 VAL 544 HB 0.14 0.04 -0.13 -0.04 2.12 2.12 2cpyA18 VAL 544 HG13 0.05 -0.06 -0.38 -0.04 0.97 0.55 2cpyA18 VAL 544 HG23 0.04 0.01 -0.01 -0.04 0.95 0.95 2cpyA18 CYS 545 H 0.09 0.23 -0.11 -0.55 8.50 8.17 2cpyA18 CYS 545 HA -0.03 0.30 1.01 -0.75 4.58 5.11 2cpyA18 CYS 545 HB2 0.00 0.09 -0.09 -0.04 2.97 2.93 2cpyA18 CYS 545 HB3 -0.04 0.04 -0.08 -0.04 2.97 2.85 2cpyA18 ALA 546 H -0.03 0.76 0.32 -0.55 8.40 8.90 2cpyA18 ALA 546 HA 0.13 0.22 0.98 -0.75 4.34 4.91 2cpyA18 ALA 546 HB3 0.23 -0.00 -0.16 -0.04 1.41 1.44 2cpyA18 HIS 547 H 0.19 0.62 0.24 -0.55 8.41 8.91 2cpyA18 HIS 547 HA 0.03 0.18 1.08 -0.75 4.63 5.16 2cpyA18 HIS 547 HB2 0.02 -0.06 -0.04 -0.04 3.26 3.14 2cpyA18 HIS 547 HB3 0.07 -0.01 0.14 -0.04 3.20 3.36 2cpyA18 HIS 547 HD2 0.02 -0.04 -0.13 -0.04 6.97 6.77 2cpyA18 HIS 547 HE1 0.02 -0.03 -0.19 -0.04 7.75 7.50 2cpyA18 ILE 548 H -0.06 0.73 0.35 -0.55 8.25 8.72 2cpyA18 ILE 548 HA -0.04 0.22 0.88 -0.75 4.18 4.49 2cpyA18 ILE 548 HB -0.08 -0.07 0.06 -0.04 1.89 1.77 2cpyA18 ILE 548 HG12 0.08 0.02 -0.23 -0.04 1.49 1.32 2cpyA18 ILE 548 HG13 0.05 -0.02 -0.20 -0.04 1.21 1.00 2cpyA18 ILE 548 HG23 -0.15 0.02 -0.20 -0.04 0.93 0.56 2cpyA18 ILE 548 HD13 0.07 -0.00 -0.18 -0.04 0.88 0.72 2cpyA18 THR 549 H -0.03 0.48 0.31 -0.55 8.28 8.49 2cpyA18 THR 549 HA -0.10 0.29 0.98 -0.75 4.39 4.80 2cpyA18 THR 549 HB 0.03 -0.05 0.17 -0.04 4.32 4.43 2cpyA18 THR 549 HG23 -0.27 0.01 -0.24 -0.04 1.22 0.68 2cpyA18 ASN 550 H 0.02 0.24 0.24 -0.55 8.53 8.49 2cpyA18 ASN 550 HA 0.01 0.01 0.37 -0.75 4.76 4.40 2cpyA18 ASN 550 HB2 0.12 -0.12 -0.09 -0.04 2.88 2.76 2cpyA18 ASN 550 HB3 -0.21 0.10 0.43 -0.04 2.79 3.07 2cpyA18 ASN 550 HD21 -0.54 -0.10 -0.01 -0.04 7.03 6.33 2cpyA18 ASN 550 HD22 -0.09 -0.11 0.06 -0.04 7.74 7.56 2cpyA18 ILE 551 H -0.03 0.24 -0.05 -0.55 8.25 7.86 2cpyA18 ILE 551 HA -0.12 0.30 0.80 -0.75 4.18 4.40 2cpyA18 ILE 551 HB -0.13 0.04 -0.13 -0.04 1.89 1.62 2cpyA18 ILE 551 HG12 -0.06 0.15 -0.49 -0.04 1.49 1.05 2cpyA18 ILE 551 HG13 -0.01 -0.13 -0.40 -0.04 1.21 0.63 2cpyA18 ILE 551 HG23 -0.20 0.02 -0.43 -0.04 0.93 0.27 2cpyA18 ILE 551 HD13 -0.06 -0.01 -0.37 -0.04 0.88 0.40 2cpyA18 PRO 552 HA -0.25 0.07 0.50 -0.51 4.44 4.25 2cpyA18 PRO 552 HB2 -0.23 -0.13 0.06 -0.04 2.28 1.93 2cpyA18 PRO 552 HB3 -0.20 0.11 0.09 -0.04 2.02 1.98 2cpyA18 PRO 552 HG2 -0.12 -0.08 0.10 -0.04 2.03 1.89 2cpyA18 PRO 552 HG3 -0.12 0.20 0.06 -0.04 2.03 2.13 2cpyA18 PRO 552 HD2 -0.13 0.06 0.12 -0.04 3.68 3.69 2cpyA18 PRO 552 HD3 -0.12 0.27 0.15 -0.04 3.65 3.91 2cpyA18 PHE 553 H -0.44 0.20 0.21 -0.55 8.34 7.76 2cpyA18 PHE 553 HA -0.02 0.08 0.41 -0.75 4.62 4.33 2cpyA18 PHE 553 HB2 -0.01 0.19 0.14 -0.04 3.15 3.43 2cpyA18 PHE 553 HB3 -0.01 -0.03 0.17 -0.04 3.06 3.15 2cpyA18 PHE 553 HD2 -0.01 0.06 -0.04 -0.04 7.28 7.25 2cpyA18 PHE 553 HE2 -0.01 -0.00 -0.01 -0.04 7.38 7.32 2cpyA18 PHE 553 HZ -0.01 -0.01 -0.01 -0.04 7.32 7.26 2cpyA18 SER 554 H -0.39 -0.10 -0.75 -0.55 8.46 6.67 2cpyA18 SER 554 HA -0.04 0.09 0.43 -0.75 4.49 4.21 2cpyA18 SER 554 HB2 -0.10 -0.00 0.04 -0.04 3.95 3.85 2cpyA18 SER 554 HB3 -0.27 -0.03 0.05 -0.04 3.93 3.63 2cpyA18 ILE 555 H -0.07 0.28 -0.27 -0.55 8.25 7.64 2cpyA18 ILE 555 HA -0.02 0.08 0.63 -0.75 4.18 4.12 2cpyA18 ILE 555 HB -0.02 -0.16 0.12 -0.04 1.89 1.79 2cpyA18 ILE 555 HG12 -0.05 0.38 0.00 -0.04 1.49 1.77 2cpyA18 ILE 555 HG13 -0.02 -0.01 -0.47 -0.04 1.21 0.66 2cpyA18 ILE 555 HG23 -0.06 -0.02 -0.06 -0.04 0.93 0.76 2cpyA18 ILE 555 HD13 -0.07 -0.03 -0.14 -0.04 0.88 0.60 2cpyA18 THR 556 H 0.00 0.02 0.16 -0.55 8.28 7.91 2cpyA18 THR 556 HA 0.02 0.38 0.85 -0.75 4.39 4.88 2cpyA18 THR 556 HB 0.01 -0.12 0.17 -0.04 4.32 4.34 2cpyA18 THR 556 HG23 0.02 0.08 -0.11 -0.04 1.22 1.17 2cpyA18 LYS 557 H 0.02 0.26 0.13 -0.55 8.42 8.27 2cpyA18 LYS 557 HA 0.02 0.10 0.32 -0.75 4.32 4.01 2cpyA18 LYS 557 HB2 0.02 0.08 0.16 -0.04 1.87 2.08 2cpyA18 LYS 557 HB3 0.02 -0.05 0.09 -0.04 1.79 1.81 2cpyA18 LYS 557 HG2 0.03 -0.07 -0.04 -0.04 1.46 1.35 2cpyA18 LYS 557 HG3 0.03 0.12 0.04 -0.04 1.46 1.60 2cpyA18 LYS 557 HD2 0.01 -0.01 0.02 -0.04 1.69 1.66 2cpyA18 LYS 557 HD3 0.02 -0.08 -0.05 -0.04 1.68 1.53 2cpyA18 LYS 557 HE2 0.02 -0.01 0.04 -0.04 2.99 3.01 2cpyA18 LYS 557 HE3 0.02 0.31 0.13 -0.04 2.99 3.42 2cpyA18 MET 558 H 0.02 0.10 -0.20 -0.55 8.47 7.84 2cpyA18 MET 558 HA 0.02 0.07 0.31 -0.75 4.52 4.17 2cpyA18 MET 558 HB2 0.01 0.01 0.08 -0.04 2.15 2.21 2cpyA18 MET 558 HB3 0.02 -0.02 0.01 -0.04 2.03 1.99 2cpyA18 MET 558 HG2 0.02 0.00 0.02 -0.04 2.63 2.63 2cpyA18 MET 558 HG3 0.01 0.02 -0.02 -0.04 2.56 2.53 2cpyA18 MET 558 HE3 0.02 0.00 -0.03 -0.04 2.10 2.06 2cpyA18 ASP 559 H 0.02 0.08 -0.30 -0.55 8.40 7.65 2cpyA18 ASP 559 HA 0.03 0.04 0.37 -0.75 4.63 4.32 2cpyA18 ASP 559 HB2 0.00 0.16 0.17 -0.04 2.71 3.00 2cpyA18 ASP 559 HB3 0.01 0.03 -0.01 -0.04 2.70 2.69 2cpyA18 VAL 560 H 0.02 0.40 -0.13 -0.55 8.24 7.98 2cpyA18 VAL 560 HA 0.07 -0.00 0.30 -0.75 4.13 3.74 2cpyA18 VAL 560 HB 0.04 0.09 0.10 -0.04 2.12 2.31 2cpyA18 VAL 560 HG13 0.07 -0.01 -0.24 -0.04 0.97 0.76 2cpyA18 VAL 560 HG23 -0.02 0.02 -0.16 -0.04 0.95 0.75 2cpyA18 LEU 561 H 0.06 0.62 -0.09 -0.55 8.37 8.41 2cpyA18 LEU 561 HA 0.08 0.01 0.23 -0.75 4.35 3.92 2cpyA18 LEU 561 HB2 0.04 0.20 0.07 -0.04 1.64 1.91 2cpyA18 LEU 561 HB3 0.05 -0.03 -0.03 -0.04 1.64 1.58 2cpyA18 LEU 561 HG 0.04 0.13 -0.04 -0.04 1.64 1.73 2cpyA18 LEU 561 HD13 0.03 -0.06 -0.09 -0.04 0.93 0.77 2cpyA18 LEU 561 HD23 0.05 -0.01 -0.02 -0.04 0.89 0.86 2cpyA18 GLN 562 H 0.07 0.33 -0.63 -0.55 8.47 7.70 2cpyA18 GLN 562 HA 0.04 0.01 0.46 -0.75 4.36 4.13 2cpyA18 GLN 562 HB2 0.04 0.01 0.12 -0.04 2.15 2.28 2cpyA18 GLN 562 HB3 0.07 0.06 0.16 -0.04 2.02 2.27 2cpyA18 GLN 562 HG2 0.02 -0.01 -0.04 -0.04 2.40 2.33 2cpyA18 GLN 562 HG3 0.02 -0.04 0.02 -0.04 2.39 2.36 2cpyA18 GLN 562 HE21 0.02 0.01 0.00 -0.04 6.97 6.97 2cpyA18 GLN 562 HE22 0.02 -0.04 -0.00 -0.04 7.69 7.63 2cpyA18 PHE 563 H 0.19 0.43 0.14 -0.55 8.34 8.55 2cpyA18 PHE 563 HA 0.00 -0.04 0.37 -0.75 4.62 4.20 2cpyA18 PHE 563 HB2 -0.00 -0.09 0.09 -0.04 3.15 3.11 2cpyA18 PHE 563 HB3 0.01 0.11 0.12 -0.04 3.06 3.26 2cpyA18 PHE 563 HD2 0.01 -0.01 -0.18 -0.04 7.28 7.06 2cpyA18 PHE 563 HE2 0.00 -0.04 -0.19 -0.04 7.38 7.11 2cpyA18 PHE 563 HZ 0.00 0.08 -0.08 -0.04 7.32 7.28 2cpyA18 LEU 564 H 0.14 0.36 -0.95 -0.55 8.37 7.37 2cpyA18 LEU 564 HA -0.11 0.10 0.57 -0.75 4.35 4.16 2cpyA18 LEU 564 HB2 0.12 0.16 -0.03 -0.04 1.64 1.85 2cpyA18 LEU 564 HB3 0.11 -0.10 0.13 -0.04 1.64 1.73 2cpyA18 LEU 564 HG 0.36 -0.01 -0.23 -0.04 1.64 1.71 2cpyA18 LEU 564 HD13 0.16 -0.03 -0.17 -0.04 0.93 0.85 2cpyA18 LEU 564 HD23 0.22 -0.01 -0.10 -0.04 0.89 0.96 2cpyA18 GLU 565 H -0.09 0.38 -0.52 -0.55 8.60 7.82 2cpyA18 GLU 565 HA -0.01 -0.05 0.45 -0.75 4.29 3.92 2cpyA18 GLU 565 HB2 -0.02 0.07 0.16 -0.04 2.09 2.26 2cpyA18 GLU 565 HB3 -0.07 -0.02 0.13 -0.04 1.99 1.99 2cpyA18 GLU 565 HG2 -0.03 -0.05 -0.03 -0.04 2.34 2.19 2cpyA18 GLU 565 HG3 -0.03 0.01 -0.31 -0.04 2.34 1.96 2cpyA18 GLY 566 H -0.01 0.15 0.14 -0.55 8.43 8.16 2cpyA18 GLY 566 HA2 -0.02 -0.06 0.34 -0.51 4.01 3.76 2cpyA18 GLY 566 HA3 -0.04 0.22 0.86 -0.51 4.01 4.54 2cpyA18 ILE 567 H -0.01 0.44 -0.16 -0.55 8.25 7.97 2cpyA18 ILE 567 HA -0.04 0.10 0.58 -0.75 4.18 4.07 2cpyA18 ILE 567 HB 0.07 0.11 0.11 -0.04 1.89 2.13 2cpyA18 ILE 567 HG12 -0.13 -0.02 -0.03 -0.04 1.49 1.27 2cpyA18 ILE 567 HG13 -0.05 0.01 -0.13 -0.04 1.21 1.00 2cpyA18 ILE 567 HG23 -0.04 -0.01 -0.17 -0.04 0.93 0.67 2cpyA18 ILE 567 HD13 -0.01 0.01 -0.15 -0.04 0.88 0.69 2cpyA18 PRO 568 HA 0.03 0.10 0.45 -0.51 4.44 4.51 2cpyA18 PRO 568 HB2 0.02 -0.05 0.18 -0.04 2.28 2.40 2cpyA18 PRO 568 HB3 0.01 0.05 0.11 -0.04 2.02 2.15 2cpyA18 PRO 568 HG2 -0.00 -0.07 0.16 -0.04 2.03 2.07 2cpyA18 PRO 568 HG3 -0.01 0.04 0.12 -0.04 2.03 2.14 2cpyA18 PRO 568 HD2 -0.05 0.02 0.19 -0.04 3.68 3.80 2cpyA18 PRO 568 HD3 -0.03 0.35 0.34 -0.04 3.65 4.27 2cpyA18 VAL 569 H 0.08 0.52 0.23 -0.55 8.24 8.52 2cpyA18 VAL 569 HA 0.12 0.06 0.88 -0.75 4.13 4.43 2cpyA18 VAL 569 HB 0.38 -0.05 -0.23 -0.04 2.12 2.18 2cpyA18 VAL 569 HG13 0.18 0.03 -0.08 -0.04 0.97 1.06 2cpyA18 VAL 569 HG23 0.06 0.01 0.02 -0.04 0.95 1.00 2cpyA18 ASP 570 H 0.06 0.09 0.13 -0.55 8.40 8.14 2cpyA18 ASP 570 HA 0.04 0.15 0.53 -0.75 4.63 4.60 2cpyA18 ASP 570 HB2 0.04 0.07 0.12 -0.04 2.71 2.89 2cpyA18 ASP 570 HB3 0.03 -0.08 0.01 -0.04 2.70 2.62 2cpyA18 GLU 571 H 0.03 0.15 0.17 -0.55 8.60 8.40 2cpyA18 GLU 571 HA 0.04 0.20 0.42 -0.75 4.29 4.19 2cpyA18 GLU 571 HB2 0.02 0.04 0.03 -0.04 2.09 2.14 2cpyA18 GLU 571 HB3 0.03 0.06 0.11 -0.04 1.99 2.15 2cpyA18 GLU 571 HG2 0.02 0.06 0.05 -0.04 2.34 2.42 2cpyA18 GLU 571 HG3 0.02 -0.16 0.18 -0.04 2.34 2.34 2cpyA18 ASN 572 H 0.02 0.05 -0.08 -0.55 8.53 7.98 2cpyA18 ASN 572 HA 0.00 0.12 0.34 -0.75 4.76 4.47 2cpyA18 ASN 572 HB2 0.02 0.06 -0.00 -0.04 2.88 2.91 2cpyA18 ASN 572 HB3 0.01 0.02 0.09 -0.04 2.79 2.86 2cpyA18 ASN 572 HD21 0.03 0.08 -0.25 -0.04 7.03 6.85 2cpyA18 ASN 572 HD22 0.03 -0.02 -0.06 -0.04 7.74 7.65 2cpyA18 ALA 573 H 0.04 0.12 -0.93 -0.55 8.40 7.08 2cpyA18 ALA 573 HA 0.08 0.08 0.54 -0.75 4.34 4.28 2cpyA18 ALA 573 HB3 -0.03 -0.01 0.12 -0.04 1.41 1.44 2cpyA18 VAL 574 H 0.08 0.39 -0.68 -0.55 8.24 7.49 2cpyA18 VAL 574 HA 0.04 0.22 1.00 -0.75 4.13 4.64 2cpyA18 VAL 574 HB 0.05 0.08 0.22 -0.04 2.12 2.42 2cpyA18 VAL 574 HG13 0.05 -0.03 -0.21 -0.04 0.97 0.74 2cpyA18 VAL 574 HG23 0.04 0.01 -0.15 -0.04 0.95 0.81 2cpyA18 HIS 575 H 0.18 0.57 0.15 -0.55 8.41 8.77 2cpyA18 HIS 575 HA -0.00 0.08 0.67 -0.75 4.63 4.62 2cpyA18 HIS 575 HB2 -0.00 -0.06 0.18 -0.04 3.26 3.34 2cpyA18 HIS 575 HB3 -0.00 0.03 -0.01 -0.04 3.20 3.17 2cpyA18 HIS 575 HD2 -0.02 0.01 -0.06 -0.04 6.97 6.86 2cpyA18 HIS 575 HE1 -0.03 0.01 -0.02 -0.04 7.75 7.67 2cpyA18 VAL 576 H 0.04 0.21 0.21 -0.55 8.24 8.15 2cpyA18 VAL 576 HA 0.06 0.09 0.93 -0.75 4.13 4.46 2cpyA18 VAL 576 HB 0.02 -0.03 0.14 -0.04 2.12 2.21 2cpyA18 VAL 576 HG13 0.03 0.04 -0.09 -0.04 0.97 0.91 2cpyA18 VAL 576 HG23 0.03 -0.00 -0.14 -0.04 0.95 0.80 2cpyA18 LEU 577 H 0.06 0.45 0.33 -0.55 8.37 8.66 2cpyA18 LEU 577 HA 0.03 0.08 0.46 -0.75 4.35 4.17 2cpyA18 LEU 577 HB2 0.06 0.11 0.15 -0.04 1.64 1.92 2cpyA18 LEU 577 HB3 0.03 -0.06 0.05 -0.04 1.64 1.62 2cpyA18 LEU 577 HG 0.09 -0.00 -0.08 -0.04 1.64 1.60 2cpyA18 LEU 577 HD13 0.09 -0.01 -0.10 -0.04 0.93 0.86 2cpyA18 LEU 577 HD23 0.03 0.01 -0.05 -0.04 0.89 0.84 2cpyA18 VAL 578 H 0.01 0.30 0.24 -0.55 8.24 8.24 2cpyA18 VAL 578 HA 0.00 0.03 0.71 -0.75 4.13 4.12 2cpyA18 VAL 578 HB -0.00 -0.07 0.07 -0.04 2.12 2.08 2cpyA18 VAL 578 HG13 0.01 0.12 -0.23 -0.04 0.97 0.83 2cpyA18 VAL 578 HG23 -0.00 0.02 -0.02 -0.04 0.95 0.90 2cpyA18 ASP 579 H -0.02 -0.08 0.15 -0.55 8.40 7.91 2cpyA18 ASP 579 HA -0.02 0.38 0.94 -0.75 4.63 5.17 2cpyA18 ASP 579 HB2 -0.04 0.11 0.15 -0.04 2.71 2.88 2cpyA18 ASP 579 HB3 -0.05 -0.00 -0.05 -0.04 2.70 2.56 2cpyA18 ASN 580 H -0.03 0.21 0.16 -0.55 8.53 8.33 2cpyA18 ASN 580 HA -0.01 0.13 0.40 -0.75 4.76 4.53 2cpyA18 ASN 580 HB2 -0.02 -0.05 0.17 -0.04 2.88 2.93 2cpyA18 ASN 580 HB3 -0.02 0.06 0.01 -0.04 2.79 2.81 2cpyA18 ASN 580 HD21 -0.02 -0.02 0.08 -0.04 7.03 7.03 2cpyA18 ASN 580 HD22 -0.01 0.05 0.05 -0.04 7.74 7.79 2cpyA18 ASN 581 H -0.03 0.01 -0.27 -0.55 8.53 7.69 2cpyA18 ASN 581 HA -0.01 0.23 0.66 -0.75 4.76 4.89 2cpyA18 ASN 581 HB2 -0.03 -0.06 0.05 -0.04 2.88 2.79 2cpyA18 ASN 581 HB3 -0.01 0.08 0.14 -0.04 2.79 2.95 2cpyA18 ASN 581 HD21 -0.01 0.03 0.01 -0.04 7.03 7.02 2cpyA18 ASN 581 HD22 -0.01 0.01 -0.01 -0.04 7.74 7.68 2cpyA18 GLY 582 H -0.01 0.61 -0.66 -0.55 8.43 7.82 2cpyA18 GLY 582 HA2 -0.01 -0.05 0.33 -0.51 4.01 3.78 2cpyA18 GLY 582 HA3 -0.00 0.07 0.33 -0.51 4.01 3.89 2cpyA18 GLN 583 H -0.03 -0.24 -0.38 -0.55 8.47 7.28 2cpyA18 GLN 583 HA 0.03 0.28 0.83 -0.75 4.36 4.75 2cpyA18 GLN 583 HB2 -0.10 -0.22 0.00 -0.04 2.15 1.79 2cpyA18 GLN 583 HB3 -0.12 0.09 -0.04 -0.04 2.02 1.91 2cpyA18 GLN 583 HG2 0.02 0.08 0.02 -0.04 2.40 2.48 2cpyA18 GLN 583 HG3 -0.02 0.11 -0.07 -0.04 2.39 2.37 2cpyA18 GLN 583 HE21 0.04 0.05 0.00 -0.04 6.97 7.02 2cpyA18 GLN 583 HE22 0.00 -0.03 -0.01 -0.04 7.69 7.61 2cpyA18 GLY 584 H -0.03 -0.28 0.01 -0.55 8.43 7.59 2cpyA18 GLY 584 HA2 0.01 -0.01 0.17 -0.51 4.01 3.67 2cpyA18 GLY 584 HA3 0.05 0.34 0.74 -0.51 4.01 4.62 2cpyA18 LEU 585 H 0.01 0.17 -0.13 -0.55 8.37 7.87 2cpyA18 LEU 585 HA -0.06 0.14 0.52 -0.75 4.35 4.20 2cpyA18 LEU 585 HB2 0.02 0.02 0.06 -0.04 1.64 1.70 2cpyA18 LEU 585 HB3 0.01 0.09 0.14 -0.04 1.64 1.83 2cpyA18 LEU 585 HG -0.04 -0.17 -0.11 -0.04 1.64 1.28 2cpyA18 LEU 585 HD13 -0.01 0.03 -0.01 -0.04 0.93 0.90 2cpyA18 LEU 585 HD23 -0.07 0.01 -0.03 -0.04 0.89 0.77 2cpyA18 GLY 586 H 0.13 0.39 -0.78 -0.55 8.43 7.62 2cpyA18 GLY 586 HA2 0.09 0.01 0.05 -0.51 4.01 3.66 2cpyA18 GLY 586 HA3 0.12 0.19 0.34 -0.51 4.01 4.14 2cpyA18 GLN 587 H 0.05 0.09 -0.29 -0.55 8.47 7.77 2cpyA18 GLN 587 HA -0.03 0.29 0.68 -0.75 4.36 4.54 2cpyA18 GLN 587 HB2 0.10 -0.10 -0.15 -0.04 2.15 1.96 2cpyA18 GLN 587 HB3 0.26 -0.03 -0.06 -0.04 2.02 2.15 2cpyA18 GLN 587 HG2 -0.01 -0.06 0.29 -0.04 2.40 2.58 2cpyA18 GLN 587 HG3 0.05 0.33 -0.27 -0.04 2.39 2.47 2cpyA18 GLN 587 HE21 0.07 -0.00 -0.05 -0.04 6.97 6.95 2cpyA18 GLN 587 HE22 0.09 -0.05 -0.24 -0.04 7.69 7.45 2cpyA18 ALA 588 H -0.03 0.61 0.27 -0.55 8.40 8.71 2cpyA18 ALA 588 HA 0.10 0.13 0.93 -0.75 4.34 4.74 2cpyA18 ALA 588 HB3 0.04 -0.00 -0.15 -0.04 1.41 1.25 2cpyA18 LEU 589 H 0.11 0.73 0.34 -0.55 8.37 9.01 2cpyA18 LEU 589 HA 0.13 0.18 1.10 -0.75 4.35 5.01 2cpyA18 LEU 589 HB2 -0.03 -0.01 0.09 -0.04 1.64 1.65 2cpyA18 LEU 589 HB3 -0.08 -0.03 -0.05 -0.04 1.64 1.45 2cpyA18 LEU 589 HG 0.11 -0.03 -0.25 -0.04 1.64 1.43 2cpyA18 LEU 589 HD13 -0.09 -0.00 -0.07 -0.04 0.93 0.73 2cpyA18 LEU 589 HD23 -0.18 -0.01 -0.09 -0.04 0.89 0.57 2cpyA18 VAL 590 H -0.05 0.64 0.33 -0.55 8.24 8.61 2cpyA18 VAL 590 HA -0.19 0.36 1.15 -0.75 4.13 4.69 2cpyA18 VAL 590 HB -0.16 -0.07 0.13 -0.04 2.12 1.99 2cpyA18 VAL 590 HG13 -0.61 0.02 -0.18 -0.04 0.97 0.15 2cpyA18 VAL 590 HG23 0.01 -0.01 -0.31 -0.04 0.95 0.61 2cpyA18 GLN 591 H -0.33 0.56 0.29 -0.55 8.47 8.44 2cpyA18 GLN 591 HA -0.28 0.12 1.06 -0.75 4.36 4.52 2cpyA18 GLN 591 HB2 -0.27 -0.03 -0.00 -0.04 2.15 1.81 2cpyA18 GLN 591 HB3 -0.16 -0.01 0.11 -0.04 2.02 1.91 2cpyA18 GLN 591 HG2 -0.07 0.18 0.01 -0.04 2.40 2.48 2cpyA18 GLN 591 HG3 -0.09 -0.08 0.03 -0.04 2.39 2.20 2cpyA18 GLN 591 HE21 -0.02 -0.03 -0.01 -0.04 6.97 6.87 2cpyA18 GLN 591 HE22 -0.00 -0.02 -0.04 -0.04 7.69 7.59 2cpyA18 PHE 592 H -0.04 0.71 0.39 -0.55 8.34 8.85 2cpyA18 PHE 592 HA 0.01 0.19 0.94 -0.75 4.62 5.00 2cpyA18 PHE 592 HB2 0.01 0.02 -0.05 -0.04 3.15 3.08 2cpyA18 PHE 592 HB3 0.01 -0.15 0.07 -0.04 3.06 2.94 2cpyA18 PHE 592 HD2 0.01 -0.04 -0.23 -0.04 7.28 6.99 2cpyA18 PHE 592 HE2 0.03 0.01 -0.18 -0.04 7.38 7.20 2cpyA18 PHE 592 HZ 0.04 0.04 -0.14 -0.04 7.32 7.23 2cpyA18 LYS 593 H 0.19 0.14 0.18 -0.55 8.42 8.38 2cpyA18 LYS 593 HA 0.06 0.15 0.60 -0.75 4.32 4.38 2cpyA18 LYS 593 HB2 0.06 -0.05 0.18 -0.04 1.87 2.02 2cpyA18 LYS 593 HB3 0.04 0.03 0.06 -0.04 1.79 1.88 2cpyA18 LYS 593 HG2 0.05 0.04 0.01 -0.04 1.46 1.52 2cpyA18 LYS 593 HG3 0.09 0.01 0.11 -0.04 1.46 1.62 2cpyA18 LYS 593 HD2 0.04 -0.00 0.05 -0.04 1.69 1.74 2cpyA18 LYS 593 HD3 0.04 0.01 0.03 -0.04 1.68 1.71 2cpyA18 LYS 593 HE2 0.03 0.01 0.02 -0.04 2.99 3.01 2cpyA18 LYS 593 HE3 0.05 -0.01 0.03 -0.04 2.99 3.01 2cpyA18 ASN 594 H 0.08 0.11 0.14 -0.55 8.53 8.31 2cpyA18 ASN 594 HA 0.04 0.27 0.79 -0.75 4.76 5.10 2cpyA18 ASN 594 HB2 0.01 -0.01 0.05 -0.04 2.88 2.89 2cpyA18 ASN 594 HB3 0.01 -0.03 0.12 -0.04 2.79 2.85 2cpyA18 ASN 594 HD21 0.03 -0.09 -0.15 -0.04 7.03 6.77 2cpyA18 ASN 594 HD22 0.02 0.09 -0.13 -0.04 7.74 7.68 2cpyA18 GLU 595 H 0.01 0.26 0.12 -0.55 8.60 8.45 2cpyA18 GLU 595 HA 0.00 0.11 0.42 -0.75 4.29 4.06 2cpyA18 GLU 595 HB2 -0.00 0.03 0.08 -0.04 2.09 2.15 2cpyA18 GLU 595 HB3 -0.01 0.06 0.10 -0.04 1.99 2.10 2cpyA18 GLU 595 HG2 0.02 -0.08 0.01 -0.04 2.34 2.25 2cpyA18 GLU 595 HG3 0.01 0.06 0.05 -0.04 2.34 2.41 2cpyA18 ASP 596 H -0.02 0.00 -0.63 -0.55 8.40 7.20 2cpyA18 ASP 596 HA -0.05 0.11 0.32 -0.75 4.63 4.25 2cpyA18 ASP 596 HB2 -0.03 -0.08 0.02 -0.04 2.71 2.58 2cpyA18 ASP 596 HB3 -0.04 0.10 -0.03 -0.04 2.70 2.69 2cpyA18 ASP 597 H -0.12 0.43 -0.24 -0.55 8.40 7.93 2cpyA18 ASP 597 HA -0.26 0.23 0.74 -0.75 4.63 4.58 2cpyA18 ASP 597 HB2 -0.41 -0.04 0.03 -0.04 2.71 2.25 2cpyA18 ASP 597 HB3 -0.41 0.08 0.01 -0.04 2.70 2.34 2cpyA18 ALA 598 H -0.23 0.12 -0.07 -0.55 8.40 7.67 2cpyA18 ALA 598 HA -0.42 0.08 0.35 -0.75 4.34 3.61 2cpyA18 ALA 598 HB3 0.07 -0.01 0.05 -0.04 1.41 1.48 2cpyA18 ARG 599 H -0.09 0.63 0.09 -0.55 8.46 8.54 2cpyA18 ARG 599 HA -0.03 0.02 0.28 -0.75 4.34 3.86 2cpyA18 ARG 599 HB2 -0.06 0.09 -0.01 -0.04 1.90 1.88 2cpyA18 ARG 599 HB3 -0.04 0.01 0.01 -0.04 1.80 1.75 2cpyA18 ARG 599 HG2 -0.02 -0.01 0.06 -0.04 1.67 1.66 2cpyA18 ARG 599 HG3 -0.03 0.00 0.06 -0.04 1.67 1.66 2cpyA18 ARG 599 HD2 -0.03 -0.02 -0.06 -0.04 3.22 3.08 2cpyA18 ARG 599 HD3 -0.02 0.03 -0.00 -0.04 3.22 3.18 2cpyA18 LYS 600 H -0.17 0.05 -1.30 -0.55 8.42 6.44 2cpyA18 LYS 600 HA -0.07 0.10 0.53 -0.75 4.32 4.13 2cpyA18 LYS 600 HB2 -0.21 0.23 0.09 -0.04 1.87 1.94 2cpyA18 LYS 600 HB3 -0.11 0.00 -0.08 -0.04 1.79 1.56 2cpyA18 LYS 600 HG2 -0.07 -0.01 -0.02 -0.04 1.46 1.32 2cpyA18 LYS 600 HG3 -0.09 -0.04 -0.08 -0.04 1.46 1.22 2cpyA18 LYS 600 HD2 -0.08 -0.00 0.05 -0.04 1.69 1.61 2cpyA18 LYS 600 HD3 -0.14 -0.03 0.11 -0.04 1.68 1.58 2cpyA18 LYS 600 HE2 -0.06 0.02 -0.01 -0.04 2.99 2.90 2cpyA18 LYS 600 HE3 -0.07 -0.01 -0.16 -0.04 2.99 2.71 2cpyA18 SER 601 H -0.20 0.36 0.10 -0.55 8.46 8.18 2cpyA18 SER 601 HA 0.05 0.07 0.31 -0.75 4.49 4.16 2cpyA18 SER 601 HB2 0.28 -0.01 -0.03 -0.04 3.95 4.15 2cpyA18 SER 601 HB3 0.07 0.04 0.09 -0.04 3.93 4.09 2cpyA18 GLU 602 H 0.01 0.46 -0.40 -0.55 8.60 8.13 2cpyA18 GLU 602 HA 0.05 0.04 0.32 -0.75 4.29 3.95 2cpyA18 GLU 602 HB2 -0.01 0.22 0.04 -0.04 2.09 2.30 2cpyA18 GLU 602 HB3 0.02 -0.11 -0.05 -0.04 1.99 1.80 2cpyA18 GLU 602 HG2 -0.01 -0.10 -0.09 -0.04 2.34 2.10 2cpyA18 GLU 602 HG3 0.00 0.12 -0.20 -0.04 2.34 2.21 2cpyA18 ARG 603 H 0.00 0.38 -0.55 -0.55 8.46 7.74 2cpyA18 ARG 603 HA 0.03 -0.00 0.47 -0.75 4.34 4.08 2cpyA18 ARG 603 HB2 -0.02 0.08 0.23 -0.04 1.90 2.16 2cpyA18 ARG 603 HB3 -0.02 0.08 0.06 -0.04 1.80 1.88 2cpyA18 ARG 603 HG2 -0.00 -0.01 0.15 -0.04 1.67 1.77 2cpyA18 ARG 603 HG3 -0.00 -0.06 0.10 -0.04 1.67 1.67 2cpyA18 ARG 603 HD2 -0.02 -0.01 0.04 -0.04 3.22 3.18 2cpyA18 ARG 603 HD3 -0.03 0.02 0.01 -0.04 3.22 3.18 2cpyA18 LEU 604 H 0.05 0.36 -0.64 -0.55 8.37 7.59 2cpyA18 LEU 604 HA 0.01 0.14 0.69 -0.75 4.35 4.44 2cpyA18 LEU 604 HB2 0.08 0.18 0.06 -0.04 1.64 1.91 2cpyA18 LEU 604 HB3 0.00 -0.10 0.12 -0.04 1.64 1.62 2cpyA18 LEU 604 HG -0.06 0.02 -0.13 -0.04 1.64 1.43 2cpyA18 LEU 604 HD13 -0.21 0.00 -0.04 -0.04 0.93 0.64 2cpyA18 LEU 604 HD23 -0.16 0.00 -0.03 -0.04 0.89 0.66 2cpyA18 HIS 605 H 0.15 0.32 -0.48 -0.55 8.41 7.86 2cpyA18 HIS 605 HA 0.08 -0.17 0.50 -0.75 4.63 4.29 2cpyA18 HIS 605 HB2 0.01 0.17 0.25 -0.04 3.26 3.66 2cpyA18 HIS 605 HB3 0.02 0.00 0.13 -0.04 3.20 3.31 2cpyA18 HIS 605 HD2 -0.01 -0.02 0.02 -0.04 6.97 6.91 2cpyA18 HIS 605 HE1 0.03 -0.06 0.03 -0.04 7.75 7.70 2cpyA18 ARG 606 H -0.02 0.01 0.37 -0.55 8.46 8.28 2cpyA18 ARG 606 HA -0.16 0.12 0.45 -0.75 4.34 3.99 2cpyA18 ARG 606 HB2 -0.15 0.27 0.12 -0.04 1.90 2.09 2cpyA18 ARG 606 HB3 -0.08 -0.07 0.22 -0.04 1.80 1.84 2cpyA18 ARG 606 HG2 -0.15 -0.01 0.03 -0.04 1.67 1.49 2cpyA18 ARG 606 HG3 -1.36 -0.08 -0.23 -0.04 1.67 -0.04 2cpyA18 ARG 606 HD2 -0.04 -0.02 0.01 -0.04 3.22 3.12 2cpyA18 ARG 606 HD3 -0.09 -0.03 -0.01 -0.04 3.22 3.05 2cpyA18 LYS 607 H 0.03 0.12 0.01 -0.55 8.42 8.03 2cpyA18 LYS 607 HA 0.03 0.13 0.62 -0.75 4.32 4.34 2cpyA18 LYS 607 HB2 0.33 0.08 0.09 -0.04 1.87 2.33 2cpyA18 LYS 607 HB3 0.33 -0.10 -0.00 -0.04 1.79 1.98 2cpyA18 LYS 607 HG2 0.05 0.09 -0.21 -0.04 1.46 1.34 2cpyA18 LYS 607 HG3 -0.00 -0.03 0.08 -0.04 1.46 1.47 2cpyA18 LYS 607 HD2 -0.06 -0.02 0.05 -0.04 1.69 1.63 2cpyA18 LYS 607 HD3 0.02 -0.09 0.09 -0.04 1.68 1.66 2cpyA18 LYS 607 HE2 -0.02 0.05 -0.01 -0.04 2.99 2.98 2cpyA18 LYS 607 HE3 -0.06 0.03 0.03 -0.04 2.99 2.94 2cpyA18 LYS 608 H 0.07 0.20 0.12 -0.55 8.42 8.26 2cpyA18 LYS 608 HA -0.03 0.20 0.75 -0.75 4.32 4.49 2cpyA18 LYS 608 HB2 0.01 0.02 0.14 -0.04 1.87 2.00 2cpyA18 LYS 608 HB3 -0.01 -0.12 -0.10 -0.04 1.79 1.52 2cpyA18 LYS 608 HG2 -0.04 0.06 -0.22 -0.04 1.46 1.22 2cpyA18 LYS 608 HG3 -0.02 0.07 -0.11 -0.04 1.46 1.37 2cpyA18 LYS 608 HD2 -0.02 -0.07 -0.10 -0.04 1.69 1.45 2cpyA18 LYS 608 HD3 -0.03 0.03 -0.08 -0.04 1.68 1.56 2cpyA18 LYS 608 HE2 -0.01 0.00 -0.03 -0.04 2.99 2.91 2cpyA18 LYS 608 HE3 -0.01 0.05 -0.02 -0.04 2.99 2.97 2cpyA18 LEU 609 H -0.06 0.78 0.09 -0.55 8.37 8.64 2cpyA18 LEU 609 HA 0.09 0.14 0.98 -0.75 4.35 4.81 2cpyA18 LEU 609 HB2 -0.33 0.03 -0.07 -0.04 1.64 1.23 2cpyA18 LEU 609 HB3 -0.22 0.13 0.14 -0.04 1.64 1.65 2cpyA18 LEU 609 HG -0.00 -0.03 -0.03 -0.04 1.64 1.54 2cpyA18 LEU 609 HD13 -0.49 -0.00 -0.10 -0.04 0.93 0.30 2cpyA18 LEU 609 HD23 -0.10 -0.01 -0.22 -0.04 0.89 0.52 2cpyA18 ASN 610 H 0.02 0.23 0.11 -0.55 8.53 8.34 2cpyA18 ASN 610 HA -0.01 0.04 0.31 -0.75 4.76 4.34 2cpyA18 ASN 610 HB2 -0.06 0.21 -0.14 -0.04 2.88 2.84 2cpyA18 ASN 610 HB3 -0.05 0.00 0.20 -0.04 2.79 2.90 2cpyA18 ASN 610 HD21 -0.04 0.01 -0.01 -0.04 7.03 6.95 2cpyA18 ASN 610 HD22 -0.02 -0.02 -0.02 -0.04 7.74 7.64 2cpyA18 GLY 611 H -0.02 0.05 -0.37 -0.55 8.43 7.55 2cpyA18 GLY 611 HA2 -0.03 -0.01 0.18 -0.51 4.01 3.65 2cpyA18 GLY 611 HA3 -0.03 0.10 0.43 -0.51 4.01 4.00 2cpyA18 ARG 612 H -0.06 0.06 -0.55 -0.55 8.46 7.35 2cpyA18 ARG 612 HA -0.08 0.10 0.86 -0.75 4.34 4.48 2cpyA18 ARG 612 HB2 -0.10 0.21 0.11 -0.04 1.90 2.08 2cpyA18 ARG 612 HB3 -0.11 0.13 -0.01 -0.04 1.80 1.78 2cpyA18 ARG 612 HG2 -0.07 0.12 -0.43 -0.04 1.67 1.24 2cpyA18 ARG 612 HG3 -0.10 -0.09 -0.07 -0.04 1.67 1.37 2cpyA18 ARG 612 HD2 -0.08 -0.07 -0.09 -0.04 3.22 2.95 2cpyA18 ARG 612 HD3 -0.07 0.03 0.04 -0.04 3.22 3.18 2cpyA18 GLU 613 H -0.11 0.10 0.08 -0.55 8.60 8.13 2cpyA18 GLU 613 HA -0.16 0.22 0.59 -0.75 4.29 4.19 2cpyA18 GLU 613 HB2 -0.17 -0.07 0.16 -0.04 2.09 1.97 2cpyA18 GLU 613 HB3 -0.37 0.04 -0.04 -0.04 1.99 1.58 2cpyA18 GLU 613 HG2 -0.08 -0.11 -0.05 -0.04 2.34 2.06 2cpyA18 GLU 613 HG3 -0.06 -0.04 -0.01 -0.04 2.34 2.18 2cpyA18 ALA 614 H -0.22 0.67 0.40 -0.55 8.40 8.70 2cpyA18 ALA 614 HA -0.34 0.35 1.00 -0.75 4.34 4.59 2cpyA18 ALA 614 HB3 -0.21 -0.02 -0.03 -0.04 1.41 1.10 2cpyA18 PHE 615 H -0.04 0.58 0.23 -0.55 8.34 8.56 2cpyA18 PHE 615 HA 0.18 0.00 1.07 -0.75 4.62 5.12 2cpyA18 PHE 615 HB2 0.18 -0.03 0.08 -0.04 3.15 3.34 2cpyA18 PHE 615 HB3 0.27 0.01 -0.03 -0.04 3.06 3.27 2cpyA18 PHE 615 HD2 0.01 -0.03 -0.00 -0.04 7.28 7.21 2cpyA18 PHE 615 HE2 -0.02 0.01 -0.04 -0.04 7.38 7.28 2cpyA18 PHE 615 HZ 0.01 -0.01 -0.07 -0.04 7.32 7.20 2cpyA18 VAL 616 H 0.56 0.08 0.17 -0.55 8.24 8.51 2cpyA18 VAL 616 HA 0.12 0.36 0.94 -0.75 4.13 4.80 2cpyA18 VAL 616 HB 0.14 0.01 0.04 -0.04 2.12 2.28 2cpyA18 VAL 616 HG13 0.12 0.00 -0.42 -0.04 0.97 0.64 2cpyA18 VAL 616 HG23 0.19 0.02 -0.28 -0.04 0.95 0.85 2cpyA18 HIS 617 H 0.20 0.61 0.26 -0.55 8.41 8.93 2cpyA18 HIS 617 HA -0.09 0.17 0.92 -0.75 4.63 4.88 2cpyA18 HIS 617 HB2 0.08 0.01 0.10 -0.04 3.26 3.41 2cpyA18 HIS 617 HB3 0.01 0.02 -0.07 -0.04 3.20 3.13 2cpyA18 HIS 617 HD2 -0.05 0.01 -0.03 -0.04 6.97 6.84 2cpyA18 HIS 617 HE1 0.00 -0.03 -0.13 -0.04 7.75 7.56 2cpyA18 VAL 618 H 0.01 0.20 0.15 -0.55 8.24 8.05 2cpyA18 VAL 618 HA 0.08 0.18 0.77 -0.75 4.13 4.40 2cpyA18 VAL 618 HB 0.02 -0.00 0.14 -0.04 2.12 2.23 2cpyA18 VAL 618 HG13 0.05 -0.00 -0.10 -0.04 0.97 0.87 2cpyA18 VAL 618 HG23 0.03 0.02 -0.08 -0.04 0.95 0.87 2cpyA18 VAL 619 H 0.07 0.70 0.35 -0.55 8.24 8.80 2cpyA18 VAL 619 HA 0.03 0.13 0.76 -0.75 4.13 4.30 2cpyA18 VAL 619 HB 0.01 -0.09 0.04 -0.04 2.12 2.04 2cpyA18 VAL 619 HG13 0.04 0.01 -0.36 -0.04 0.97 0.62 2cpyA18 VAL 619 HG23 0.02 0.03 -0.18 -0.04 0.95 0.77 2cpyA18 THR 620 H 0.01 0.15 0.11 -0.55 8.28 8.00 2cpyA18 THR 620 HA 0.02 0.18 0.62 -0.75 4.39 4.45 2cpyA18 THR 620 HB 0.00 -0.05 0.05 -0.04 4.32 4.28 2cpyA18 THR 620 HG23 0.01 0.02 -0.30 -0.04 1.22 0.92 2cpyA18 LEU 621 H 0.01 0.31 0.26 -0.55 8.37 8.40 2cpyA18 LEU 621 HA -0.03 0.10 0.33 -0.75 4.35 4.00 2cpyA18 LEU 621 HB2 -0.00 0.07 0.14 -0.04 1.64 1.80 2cpyA18 LEU 621 HB3 -0.00 -0.04 0.17 -0.04 1.64 1.73 2cpyA18 LEU 621 HG -0.01 -0.00 -0.28 -0.04 1.64 1.30 2cpyA18 LEU 621 HD13 -0.04 0.01 -0.00 -0.04 0.93 0.86 2cpyA18 LEU 621 HD23 -0.00 0.02 -0.00 -0.04 0.89 0.87 2cpyA18 GLU 622 H -0.01 0.09 -0.20 -0.55 8.60 7.94 2cpyA18 GLU 622 HA -0.01 0.09 0.32 -0.75 4.29 3.93 2cpyA18 GLU 622 HB2 -0.00 0.02 0.09 -0.04 2.09 2.16 2cpyA18 GLU 622 HB3 -0.01 -0.04 0.00 -0.04 1.99 1.90 2cpyA18 GLU 622 HG2 -0.01 0.02 -0.05 -0.04 2.34 2.26 2cpyA18 GLU 622 HG3 -0.01 0.02 -0.12 -0.04 2.34 2.19 2cpyA18 ASP 623 H -0.01 0.13 -0.36 -0.55 8.40 7.61 2cpyA18 ASP 623 HA -0.03 0.04 0.36 -0.75 4.63 4.25 2cpyA18 ASP 623 HB2 -0.01 -0.12 0.09 -0.04 2.71 2.63 2cpyA18 ASP 623 HB3 -0.02 0.07 -0.05 -0.04 2.70 2.66 2cpyA18 MET 624 H -0.04 0.36 -0.22 -0.55 8.47 8.03 2cpyA18 MET 624 HA -0.09 0.01 0.28 -0.75 4.52 3.96 2cpyA18 MET 624 HB2 -0.07 -0.03 -0.04 -0.04 2.15 1.97 2cpyA18 MET 624 HB3 -0.07 0.12 0.08 -0.04 2.03 2.12 2cpyA18 MET 624 HG2 -0.12 0.01 -0.26 -0.04 2.63 2.22 2cpyA18 MET 624 HG3 -0.12 -0.03 -0.11 -0.04 2.56 2.26 2cpyA18 MET 624 HE3 -0.36 0.01 -0.14 -0.04 2.10 1.56 2cpyA18 ARG 625 H -0.04 0.51 -0.21 -0.55 8.46 8.17 2cpyA18 ARG 625 HA -0.01 0.01 0.31 -0.75 4.34 3.89 2cpyA18 ARG 625 HB2 -0.02 -0.02 0.06 -0.04 1.90 1.88 2cpyA18 ARG 625 HB3 -0.01 0.08 0.03 -0.04 1.80 1.86 2cpyA18 ARG 625 HG2 -0.00 0.01 -0.02 -0.04 1.67 1.62 2cpyA18 ARG 625 HG3 0.00 -0.03 -0.00 -0.04 1.67 1.60 2cpyA18 ARG 625 HD2 -0.00 -0.04 -0.03 -0.04 3.22 3.11 2cpyA18 ARG 625 HD3 -0.00 0.01 -0.04 -0.04 3.22 3.14 2cpyA18 GLU 626 H -0.03 0.41 -0.24 -0.55 8.60 8.19 2cpyA18 GLU 626 HA -0.02 -0.00 0.38 -0.75 4.29 3.90 2cpyA18 GLU 626 HB2 -0.03 0.13 0.20 -0.04 2.09 2.35 2cpyA18 GLU 626 HB3 -0.03 0.00 -0.01 -0.04 1.99 1.92 2cpyA18 GLU 626 HG2 -0.02 -0.03 0.01 -0.04 2.34 2.27 2cpyA18 GLU 626 HG3 -0.02 0.06 0.04 -0.04 2.34 2.37 2cpyA18 ILE 627 H -0.06 0.52 -0.04 -0.55 8.25 8.12 2cpyA18 ILE 627 HA -0.06 0.23 0.18 -0.75 4.18 3.78 2cpyA18 ILE 627 HB -0.14 0.03 0.07 -0.04 1.89 1.81 2cpyA18 ILE 627 HG12 -0.13 -0.01 -0.01 -0.04 1.49 1.31 2cpyA18 ILE 627 HG13 -0.10 0.12 0.04 -0.04 1.21 1.24 2cpyA18 ILE 627 HG23 -0.22 -0.01 -0.22 -0.04 0.93 0.45 2cpyA18 ILE 627 HD13 -0.24 -0.04 -0.15 -0.04 0.88 0.40 2cpyA18 GLU 628 H -0.05 0.48 -0.22 -0.55 8.60 8.27 2cpyA18 GLU 628 HA 0.00 -0.06 0.23 -0.75 4.29 3.70 2cpyA18 GLU 628 HB2 0.02 0.02 0.05 -0.04 2.09 2.14 2cpyA18 GLU 628 HB3 0.01 0.11 0.03 -0.04 1.99 2.10 2cpyA18 GLU 628 HG2 0.06 -0.04 -0.01 -0.04 2.34 2.30 2cpyA18 GLU 628 HG3 0.13 -0.07 -0.05 -0.04 2.34 2.31 2cpyA18 LYS 629 H -0.01 0.33 -0.40 -0.55 8.42 7.78 2cpyA18 LYS 629 HA -0.00 -0.04 0.51 -0.75 4.32 4.04 2cpyA18 LYS 629 HB2 -0.01 0.12 0.18 -0.04 1.87 2.12 2cpyA18 LYS 629 HB3 -0.01 -0.10 0.04 -0.04 1.79 1.68 2cpyA18 LYS 629 HG2 -0.00 -0.07 0.01 -0.04 1.46 1.36 2cpyA18 LYS 629 HG3 -0.00 0.25 0.09 -0.04 1.46 1.75 2cpyA18 LYS 629 HD2 -0.00 -0.03 0.01 -0.04 1.69 1.62 2cpyA18 LYS 629 HD3 -0.00 -0.07 -0.01 -0.04 1.68 1.56 2cpyA18 LYS 629 HE2 -0.01 -0.04 -0.08 -0.04 2.99 2.83 2cpyA18 LYS 629 HE3 -0.01 0.08 0.01 -0.04 2.99 3.03 2cpyA18 ASN 630 H -0.02 0.66 0.03 -0.55 8.53 8.65 2cpyA18 ASN 630 HA -0.01 0.15 0.96 -0.75 4.76 5.11 2cpyA18 ASN 630 HB2 -0.01 -0.05 0.03 -0.04 2.88 2.80 2cpyA18 ASN 630 HB3 -0.01 -0.06 -0.03 -0.04 2.79 2.65 2cpyA18 ASN 630 HD21 -0.02 -0.00 0.01 -0.04 7.03 6.97 2cpyA18 ASN 630 HD22 -0.02 -0.12 -0.11 -0.04 7.74 7.44 2cpyA18 PRO 631 HA -0.03 -0.00 0.45 -0.51 4.44 4.35 2cpyA18 PRO 631 HB2 0.01 0.06 -0.03 -0.04 2.28 2.28 2cpyA18 PRO 631 HB3 -0.00 -0.02 -0.02 -0.04 2.02 1.93 2cpyA18 PRO 631 HG2 -0.00 -0.05 0.05 -0.04 2.03 1.99 2cpyA18 PRO 631 HG3 -0.00 -0.01 0.04 -0.04 2.03 2.02 2cpyA18 PRO 631 HD2 -0.01 -0.01 0.20 -0.04 3.68 3.81 2cpyA18 PRO 631 HD3 -0.01 0.35 -0.27 -0.04 3.65 3.68 2cpyA18 PRO 632 HA -0.00 0.08 0.44 -0.51 4.44 4.44 2cpyA18 PRO 632 HB2 0.01 0.00 -0.01 -0.04 2.28 2.25 2cpyA18 PRO 632 HB3 -0.01 0.02 0.09 -0.04 2.02 2.08 2cpyA18 PRO 632 HG2 0.07 0.04 -0.13 -0.04 2.03 1.96 2cpyA18 PRO 632 HG3 0.01 0.01 -0.01 -0.04 2.03 2.00 2cpyA18 PRO 632 HD2 0.01 0.08 0.11 -0.04 3.68 3.84 2cpyA18 PRO 632 HD3 -0.05 0.15 0.17 -0.04 3.65 3.88 2cpyA18 ALA 633 H 0.01 0.02 0.16 -0.55 8.40 8.04 2cpyA18 ALA 633 HA 0.01 0.25 0.90 -0.75 4.34 4.75 2cpyA18 ALA 633 HB3 0.00 -0.00 0.05 -0.04 1.41 1.42 2cpyA18 GLN 634 H 0.01 0.02 0.18 -0.55 8.47 8.14 2cpyA18 GLN 634 HA 0.03 0.24 0.94 -0.75 4.36 4.81 2cpyA18 GLN 634 HB2 0.01 0.00 -0.03 -0.04 2.15 2.09 2cpyA18 GLN 634 HB3 0.01 -0.02 0.02 -0.04 2.02 1.99 2cpyA18 GLN 634 HG2 0.02 0.01 -0.05 -0.04 2.40 2.33 2cpyA18 GLN 634 HG3 0.02 -0.00 -0.17 -0.04 2.39 2.19 2cpyA18 GLN 634 HE21 0.04 -0.01 0.03 -0.04 6.97 6.99 2cpyA18 GLN 634 HE22 0.04 0.05 0.05 -0.04 7.69 7.79 2cpyA18 GLY 635 H 0.04 0.21 0.06 -0.55 8.43 8.19 2cpyA18 GLY 635 HA2 0.01 0.18 0.83 -0.51 4.01 4.52 2cpyA18 GLY 635 HA3 0.06 0.04 0.30 -0.51 4.01 3.89 2cpyA18 LYS 636 H -0.02 0.23 -0.03 -0.55 8.42 8.05 2cpyA18 LYS 636 HA -0.01 0.07 0.51 -0.75 4.32 4.13 2cpyA18 LYS 636 HB2 -0.02 -0.03 0.07 -0.04 1.87 1.85 2cpyA18 LYS 636 HB3 -0.03 -0.00 0.16 -0.04 1.79 1.87 2cpyA18 LYS 636 HG2 -0.01 0.01 0.01 -0.04 1.46 1.42 2cpyA18 LYS 636 HG3 -0.01 -0.03 -0.01 -0.04 1.46 1.36 2cpyA18 LYS 636 HD2 -0.03 0.12 -0.46 -0.04 1.69 1.28 2cpyA18 LYS 636 HD3 -0.01 0.01 -0.08 -0.04 1.68 1.55 2cpyA18 LYS 636 HE2 -0.02 -0.03 -0.04 -0.04 2.99 2.86 2cpyA18 LYS 636 HE3 -0.02 -0.01 -0.13 -0.04 2.99 2.79 2cpyA18 SER 637 H -0.04 0.22 0.27 -0.55 8.46 8.37 2cpyA18 SER 637 HA -0.06 0.10 0.60 -0.75 4.49 4.38 2cpyA18 SER 637 HB2 -0.33 -0.00 0.06 -0.04 3.95 3.64 2cpyA18 SER 637 HB3 -0.70 0.01 0.03 -0.04 3.93 3.23 2cpyA18 GLY 638 H -0.06 0.21 0.17 -0.55 8.43 8.21 2cpyA18 GLY 638 HA2 -0.05 0.16 0.61 -0.51 4.01 4.22 2cpyA18 GLY 638 HA3 -0.02 0.04 0.21 -0.51 4.01 3.72 2cpyA18 PRO 639 HA 0.01 0.10 0.51 -0.51 4.44 4.55 2cpyA18 PRO 639 HB2 0.01 0.02 0.14 -0.04 2.28 2.41 2cpyA18 PRO 639 HB3 0.00 0.03 0.10 -0.04 2.02 2.11 2cpyA18 PRO 639 HG2 0.00 0.02 0.15 -0.04 2.03 2.17 2cpyA18 PRO 639 HG3 -0.00 0.04 0.10 -0.04 2.03 2.12 2cpyA18 PRO 639 HD2 -0.01 0.10 0.15 -0.04 3.68 3.88 2cpyA18 PRO 639 HD3 -0.02 0.14 0.17 -0.04 3.65 3.90 2cpyA18 SER 640 H 0.04 0.34 0.29 -0.55 8.46 8.59 2cpyA18 SER 640 HA 0.01 0.17 0.89 -0.75 4.49 4.82 2cpyA18 SER 640 HB2 0.01 -0.02 0.06 -0.04 3.95 3.96 2cpyA18 SER 640 HB3 0.02 -0.02 -0.21 -0.04 3.93 3.68 2cpyA18 SER 641 H 0.01 0.14 0.14 -0.55 8.46 8.21 2cpyA18 SER 641 HA 0.03 0.15 0.83 -0.75 4.49 4.74 2cpyA18 SER 641 HB2 0.01 0.03 0.04 -0.04 3.95 3.99 2cpyA18 SER 641 HB3 0.01 -0.01 0.15 -0.04 3.93 4.03 2cpyA18 GLY 642 H 0.03 0.17 0.09 -0.55 8.43 8.17 2cpyA18 GLY 642 HA2 -0.00 0.05 0.19 -0.51 4.01 3.74 2cpyA18 GLY 642 HA3 -0.03 0.10 0.28 -0.51 4.01 3.85