============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 50 1.000 45.735 11.895 6.828 -99.200 -91.000 PHE 55 1.000 51.584 16.522 5.424 -99.200 -91.000 TYR 73 0.840 39.520 12.724 4.344 -99.200 -91.000 TRP 107 1.040 34.483 3.839 8.029 -99.200 -91.000 TRP6 107 1.020 32.359 4.354 7.157 -99.200 -91.000 TYR 121 0.840 26.638 13.626 8.274 -99.200 -91.000 HIS 122 0.900 32.668 17.024 7.180 -99.200 -91.000 PHE 133 1.000 23.757 2.918 6.037 -99.200 -91.000 PHE 154 1.000 19.377 1.665 0.962 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s7mB1 ALA 549 HA 0.00 0.21 0.24 -0.75 4.34 4.04 1s7mB1 ALA 549 HB3 0.00 -0.04 0.05 -0.04 1.41 1.37 1s7mB1 LYS 550 H 0.00 0.44 0.15 -0.55 8.42 8.45 1s7mB1 LYS 550 HA 0.00 0.13 0.92 -0.75 4.32 4.62 1s7mB1 LYS 550 HB2 0.00 0.02 -0.01 -0.04 1.87 1.84 1s7mB1 LYS 550 HB3 0.00 0.02 0.03 -0.04 1.79 1.80 1s7mB1 LYS 550 HG2 0.00 0.12 0.14 -0.04 1.46 1.68 1s7mB1 LYS 550 HG3 0.00 -0.10 0.11 -0.04 1.46 1.43 1s7mB1 LYS 550 HD2 0.00 -0.02 -0.04 -0.04 1.69 1.59 1s7mB1 LYS 550 HD3 0.00 0.02 -0.01 -0.04 1.68 1.65 1s7mB1 LYS 550 HE2 0.00 0.06 -0.03 -0.04 2.99 2.98 1s7mB1 LYS 550 HE3 0.00 -0.05 -0.03 -0.04 2.99 2.86 1s7mB1 THR 551 H 0.00 0.19 0.25 -0.55 8.28 8.17 1s7mB1 THR 551 HA 0.00 0.24 0.95 -0.75 4.39 4.82 1s7mB1 THR 551 HB 0.00 -0.02 0.13 -0.04 4.32 4.39 1s7mB1 THR 551 HG23 0.00 -0.01 -0.08 -0.04 1.22 1.09 1s7mB1 GLU 552 H 0.00 0.45 0.36 -0.55 8.60 8.87 1s7mB1 GLU 552 HA 0.00 0.06 0.61 -0.75 4.29 4.20 1s7mB1 GLU 552 HB2 0.00 -0.02 0.08 -0.04 2.09 2.11 1s7mB1 GLU 552 HB3 0.00 0.07 -0.41 -0.04 1.99 1.60 1s7mB1 GLU 552 HG2 0.00 0.05 0.02 -0.04 2.34 2.36 1s7mB1 GLU 552 HG3 0.00 -0.05 -0.32 -0.04 2.34 1.92 1s7mB1 ILE 553 H 0.00 0.24 0.19 -0.55 8.25 8.13 1s7mB1 ILE 553 HA 0.00 0.47 1.13 -0.75 4.18 5.03 1s7mB1 ILE 553 HB 0.00 -0.03 0.13 -0.04 1.89 1.94 1s7mB1 ILE 553 HG12 0.00 0.04 -0.11 -0.04 1.49 1.38 1s7mB1 ILE 553 HG13 0.00 -0.12 -0.35 -0.04 1.21 0.70 1s7mB1 ILE 553 HG23 0.00 0.00 -0.13 -0.04 0.93 0.76 1s7mB1 ILE 553 HD13 0.00 0.00 -0.06 -0.04 0.88 0.79 1s7mB1 ASN 554 H 0.00 0.46 0.26 -0.55 8.53 8.71 1s7mB1 ASN 554 HA 0.00 0.24 0.81 -0.75 4.76 5.05 1s7mB1 ASN 554 HB2 0.00 -0.17 0.24 -0.04 2.88 2.91 1s7mB1 ASN 554 HB3 0.00 0.11 -0.05 -0.04 2.79 2.81 1s7mB1 ASN 554 HD21 0.00 0.03 -0.09 -0.04 7.03 6.93 1s7mB1 ASN 554 HD22 0.00 0.05 -0.09 -0.04 7.74 7.66 1s7mB1 LYS 555 H 0.00 0.17 0.17 -0.55 8.42 8.20 1s7mB1 LYS 555 HA 0.00 0.11 0.38 -0.75 4.32 4.06 1s7mB1 LYS 555 HB2 0.00 0.05 0.07 -0.04 1.87 1.95 1s7mB1 LYS 555 HB3 0.00 0.02 0.15 -0.04 1.79 1.92 1s7mB1 LYS 555 HG2 0.00 -0.08 0.13 -0.04 1.46 1.47 1s7mB1 LYS 555 HG3 0.00 0.04 -0.06 -0.04 1.46 1.39 1s7mB1 LYS 555 HD2 0.00 0.03 -0.01 -0.04 1.69 1.67 1s7mB1 LYS 555 HD3 0.00 0.01 0.04 -0.04 1.68 1.69 1s7mB1 LYS 555 HE2 0.00 -0.01 0.02 -0.04 2.99 2.96 1s7mB1 LYS 555 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.94 1s7mB1 ASP 556 H 0.00 0.00 -0.26 -0.55 8.40 7.59 1s7mB1 ASP 556 HA 0.00 0.13 0.58 -0.75 4.63 4.59 1s7mB1 ASP 556 HB2 0.00 0.02 -0.05 -0.04 2.71 2.64 1s7mB1 ASP 556 HB3 0.00 -0.03 0.06 -0.04 2.70 2.69 1s7mB1 GLY 557 H 0.00 0.25 -0.19 -0.55 8.43 7.94 1s7mB1 GLY 557 HA2 0.00 0.04 0.33 -0.51 4.01 3.86 1s7mB1 GLY 557 HA3 0.00 0.34 1.18 -0.51 4.01 5.02 1s7mB1 LEU 558 H 0.00 0.60 0.39 -0.55 8.37 8.82 1s7mB1 LEU 558 HA 0.00 0.30 1.07 -0.75 4.35 4.97 1s7mB1 LEU 558 HB2 0.00 -0.01 0.07 -0.04 1.64 1.66 1s7mB1 LEU 558 HB3 0.00 -0.03 0.23 -0.04 1.64 1.80 1s7mB1 LEU 558 HG 0.00 0.01 -0.34 -0.04 1.64 1.27 1s7mB1 LEU 558 HD13 0.00 0.03 -0.03 -0.04 0.93 0.89 1s7mB1 LEU 558 HD23 0.00 -0.01 -0.08 -0.04 0.89 0.77 1s7mB1 THR 559 H 0.00 0.59 0.39 -0.55 8.28 8.72 1s7mB1 THR 559 HA 0.00 0.20 0.93 -0.75 4.39 4.76 1s7mB1 THR 559 HB 0.00 -0.01 0.04 -0.04 4.32 4.31 1s7mB1 THR 559 HG23 0.00 -0.00 -0.20 -0.04 1.22 0.97 1s7mB1 ILE 560 H 0.00 0.73 0.30 -0.55 8.25 8.74 1s7mB1 ILE 560 HA 0.00 0.34 1.07 -0.75 4.18 4.84 1s7mB1 ILE 560 HB 0.00 -0.04 0.18 -0.04 1.89 1.98 1s7mB1 ILE 560 HG12 0.00 -0.00 -0.16 -0.04 1.49 1.28 1s7mB1 ILE 560 HG13 0.00 -0.03 -0.27 -0.04 1.21 0.87 1s7mB1 ILE 560 HG23 0.00 -0.00 -0.29 -0.04 0.93 0.59 1s7mB1 ILE 560 HD13 0.00 -0.00 -0.09 -0.04 0.88 0.75 1s7mB1 THR 561 H 0.00 0.59 0.18 -0.55 8.28 8.50 1s7mB1 THR 561 HA 0.00 0.17 0.87 -0.75 4.39 4.68 1s7mB1 THR 561 HB 0.00 -0.04 0.12 -0.04 4.32 4.36 1s7mB1 THR 561 HG23 0.00 0.06 -0.17 -0.04 1.22 1.07 1s7mB1 PRO 562 HA 0.00 0.05 0.43 -0.51 4.44 4.42 1s7mB1 PRO 562 HB2 0.00 -0.17 0.04 -0.04 2.28 2.11 1s7mB1 PRO 562 HB3 0.00 -0.01 0.14 -0.04 2.02 2.11 1s7mB1 PRO 562 HG2 0.00 0.11 0.16 -0.04 2.03 2.26 1s7mB1 PRO 562 HG3 0.00 0.05 0.12 -0.04 2.03 2.16 1s7mB1 PRO 562 HD2 0.00 0.14 0.07 -0.04 3.68 3.85 1s7mB1 PRO 562 HD3 0.00 0.24 0.32 -0.04 3.65 4.17 1s7mB1 ALA 563 H 0.00 0.12 0.18 -0.55 8.40 8.15 1s7mB1 ALA 563 HA 0.00 0.13 0.38 -0.75 4.34 4.10 1s7mB1 ALA 563 HB3 0.00 0.01 0.11 -0.04 1.41 1.49 1s7mB1 ASN 564 H 0.00 -0.01 -0.13 -0.55 8.53 7.85 1s7mB1 ASN 564 HA 0.00 0.04 0.36 -0.75 4.76 4.40 1s7mB1 ASN 564 HB2 0.00 -0.01 0.09 -0.04 2.88 2.91 1s7mB1 ASN 564 HB3 0.00 -0.02 0.08 -0.04 2.79 2.81 1s7mB1 ASN 564 HD21 0.00 -0.03 -0.07 -0.04 7.03 6.89 1s7mB1 ASN 564 HD22 0.00 0.03 -0.03 -0.04 7.74 7.69 1s7mB1 GLY 565 H 0.00 0.20 -0.11 -0.55 8.43 7.97 1s7mB1 GLY 565 HA2 0.00 0.14 0.26 -0.51 4.01 3.90 1s7mB1 GLY 565 HA3 0.00 -0.00 0.36 -0.51 4.01 3.86 1s7mB1 ALA 566 H 0.00 0.14 0.12 -0.55 8.40 8.12 1s7mB1 ALA 566 HA 0.00 0.20 0.53 -0.75 4.34 4.32 1s7mB1 ALA 566 HB3 0.00 0.02 0.12 -0.04 1.41 1.51 1s7mB1 GLY 567 H 0.00 0.17 0.06 -0.55 8.43 8.11 1s7mB1 GLY 567 HA2 0.00 0.16 0.26 -0.51 4.01 3.93 1s7mB1 GLY 567 HA3 0.00 0.10 0.94 -0.51 4.01 4.54 1s7mB1 ALA 568 H 0.00 0.24 0.12 -0.55 8.40 8.21 1s7mB1 ALA 568 HA 0.00 0.11 0.35 -0.75 4.34 4.04 1s7mB1 ALA 568 HB3 0.00 0.03 0.11 -0.04 1.41 1.51 1s7mB1 ASN 569 H 0.00 -0.33 -0.95 -0.55 8.53 6.70 1s7mB1 ASN 569 HA 0.00 0.13 0.29 -0.75 4.76 4.43 1s7mB1 ASN 570 H 0.00 0.30 -0.20 -0.55 8.53 8.08 1s7mB1 ASN 570 HA 0.00 -0.02 0.13 -0.75 4.76 4.12 1s7mB1 ASN 570 HB2 0.00 0.25 0.23 -0.04 2.88 3.32 1s7mB1 ASN 570 HB3 0.00 -0.01 0.15 -0.04 2.79 2.89 1s7mB1 ASN 570 HD21 0.00 -0.01 -0.18 -0.04 7.03 6.80 1s7mB1 ASN 570 HD22 0.00 0.24 -0.32 -0.04 7.74 7.63 1s7mB1 ALA 571 H 0.00 -0.26 -0.28 -0.55 8.40 7.32 1s7mB1 ALA 571 HA 0.00 0.15 0.35 -0.75 4.34 4.09 1s7mB1 ALA 571 HB3 0.00 -0.01 0.00 -0.04 1.41 1.36 1s7mB1 ASN 572 H 0.00 0.61 -0.06 -0.55 8.53 8.53 1s7mB1 ASN 572 HA 0.00 0.21 0.73 -0.75 4.76 4.95 1s7mB1 ASN 572 HB2 0.00 0.18 -0.02 -0.04 2.88 2.99 1s7mB1 ASN 572 HB3 0.00 -0.02 0.16 -0.04 2.79 2.89 1s7mB1 ASN 572 HD21 0.00 -0.06 -0.12 -0.04 7.03 6.81 1s7mB1 ASN 572 HD22 0.00 -0.00 -0.42 -0.04 7.74 7.27 1s7mB1 THR 573 H 0.00 0.30 -0.33 -0.55 8.28 7.70 1s7mB1 THR 573 HA 0.00 0.21 0.77 -0.75 4.39 4.62 1s7mB1 THR 573 HB 0.00 0.11 0.13 -0.04 4.32 4.53 1s7mB1 THR 573 HG23 0.00 0.00 -0.20 -0.04 1.22 0.99 1s7mB1 ILE 574 H 0.00 0.58 0.33 -0.55 8.25 8.62 1s7mB1 ILE 574 HA 0.00 0.12 0.63 -0.75 4.18 4.17 1s7mB1 ILE 574 HB 0.00 -0.05 0.16 -0.04 1.89 1.96 1s7mB1 ILE 574 HG12 0.00 0.04 -0.48 -0.04 1.49 1.01 1s7mB1 ILE 574 HG13 0.00 0.09 -0.20 -0.04 1.21 1.06 1s7mB1 ILE 574 HG23 0.00 -0.01 -0.06 -0.04 0.93 0.82 1s7mB1 ILE 574 HD13 0.00 -0.02 -0.04 -0.04 0.88 0.78 1s7mB1 SER 575 H 0.00 0.44 0.34 -0.55 8.46 8.69 1s7mB1 SER 575 HA 0.00 0.15 0.61 -0.75 4.49 4.50 1s7mB1 SER 575 HB2 0.00 0.10 0.10 -0.04 3.95 4.11 1s7mB1 SER 575 HB3 0.00 -0.01 -0.24 -0.04 3.93 3.64 1s7mB1 VAL 576 H 0.00 0.68 0.25 -0.55 8.24 8.63 1s7mB1 VAL 576 HA 0.00 0.20 0.91 -0.75 4.13 4.48 1s7mB1 VAL 576 HB 0.00 -0.11 0.27 -0.04 2.12 2.24 1s7mB1 VAL 576 HG13 0.00 0.01 -0.02 -0.04 0.97 0.92 1s7mB1 VAL 576 HG23 0.00 -0.01 -0.15 -0.04 0.95 0.76 1s7mB1 THR 577 H 0.00 0.67 0.26 -0.55 8.28 8.66 1s7mB1 THR 577 HA 0.00 0.32 1.00 -0.75 4.39 4.95 1s7mB1 THR 577 HB 0.00 0.01 0.27 -0.04 4.32 4.56 1s7mB1 THR 577 HG23 0.00 0.00 -0.27 -0.04 1.22 0.92 1s7mB1 LYS 578 H 0.00 0.24 0.24 -0.55 8.42 8.34 1s7mB1 LYS 578 HA 0.00 0.11 0.44 -0.75 4.32 4.11 1s7mB1 LYS 578 HB2 0.00 0.02 0.08 -0.04 1.87 1.94 1s7mB1 LYS 578 HB3 0.00 0.05 0.17 -0.04 1.79 1.96 1s7mB1 LYS 578 HG2 0.00 0.00 0.14 -0.04 1.46 1.56 1s7mB1 LYS 578 HG3 0.00 -0.00 -0.04 -0.04 1.46 1.37 1s7mB1 LYS 578 HD2 0.00 0.02 -0.05 -0.04 1.69 1.62 1s7mB1 LYS 578 HD3 0.00 0.01 0.02 -0.04 1.68 1.67 1s7mB1 LYS 578 HE2 0.00 -0.01 0.00 -0.04 2.99 2.94 1s7mB1 LYS 578 HE3 0.00 -0.00 -0.03 -0.04 2.99 2.91 1s7mB1 ASP 579 H 0.00 0.03 -0.22 -0.55 8.40 7.67 1s7mB1 ASP 579 HA 0.00 0.12 0.51 -0.75 4.63 4.51 1s7mB1 ASP 579 HB2 0.00 0.00 -0.07 -0.04 2.71 2.60 1s7mB1 ASP 579 HB3 0.00 0.03 0.04 -0.04 2.70 2.73 1s7mB1 GLY 580 H 0.00 0.33 -0.45 -0.55 8.43 7.76 1s7mB1 GLY 580 HA2 0.00 0.05 0.26 -0.51 4.01 3.81 1s7mB1 GLY 580 HA3 0.00 0.19 0.97 -0.51 4.01 4.66 1s7mB1 ILE 581 H 0.00 0.20 0.19 -0.55 8.25 8.08 1s7mB1 ILE 581 HA 0.00 0.36 1.18 -0.75 4.18 4.97 1s7mB1 ILE 581 HB 0.00 -0.05 0.10 -0.04 1.89 1.90 1s7mB1 ILE 581 HG12 0.00 0.06 0.02 -0.04 1.49 1.52 1s7mB1 ILE 581 HG13 0.00 -0.13 -0.29 -0.04 1.21 0.74 1s7mB1 ILE 581 HG23 0.00 0.01 -0.13 -0.04 0.93 0.77 1s7mB1 ILE 581 HD13 0.00 -0.00 -0.01 -0.04 0.88 0.83 1s7mB1 SER 582 H 0.00 0.69 0.39 -0.55 8.46 8.99 1s7mB1 SER 582 HA 0.00 0.14 0.95 -0.75 4.49 4.83 1s7mB1 SER 582 HB2 0.00 0.03 -0.02 -0.04 3.95 3.92 1s7mB1 SER 582 HB3 0.00 -0.07 0.16 -0.04 3.93 3.98 1s7mB1 ALA 583 H 0.00 0.17 0.14 -0.55 8.40 8.16 1s7mB1 ALA 583 HA 0.00 0.20 0.74 -0.75 4.34 4.53 1s7mB1 ALA 583 HB3 0.00 0.01 -0.06 -0.04 1.41 1.33 1s7mB1 GLY 584 H 0.00 0.08 -0.18 -0.55 8.43 7.79 1s7mB1 GLY 584 HA2 0.00 0.28 0.09 -0.51 4.01 3.87 1s7mB1 GLY 584 HA3 0.00 0.08 -0.08 -0.51 4.01 3.50 1s7mB1 GLY 585 H 0.00 -0.04 -0.22 -0.55 8.43 7.62 1s7mB1 GLY 585 HA2 0.00 -0.05 0.30 -0.51 4.01 3.75 1s7mB1 GLY 585 HA3 0.00 0.10 0.61 -0.51 4.01 4.21 1s7mB1 GLN 586 H 0.00 0.36 -0.36 -0.55 8.47 7.92 1s7mB1 GLN 586 HA 0.00 0.13 0.73 -0.75 4.36 4.47 1s7mB1 GLN 586 HB2 0.00 0.13 0.10 -0.04 2.15 2.34 1s7mB1 GLN 586 HB3 0.00 -0.18 0.19 -0.04 2.02 1.99 1s7mB1 GLN 586 HG2 0.00 0.17 -0.15 -0.04 2.40 2.38 1s7mB1 GLN 586 HG3 0.00 -0.05 0.00 -0.04 2.39 2.30 1s7mB1 GLN 586 HE21 0.00 -0.07 -0.07 -0.04 6.97 6.79 1s7mB1 GLN 586 HE22 0.00 0.16 -0.25 -0.04 7.69 7.56 1s7mB1 SER 587 H 0.00 0.11 0.14 -0.55 8.46 8.16 1s7mB1 SER 587 HA 0.00 0.23 0.91 -0.75 4.49 4.88 1s7mB1 SER 587 HB2 0.00 -0.03 -0.02 -0.04 3.95 3.87 1s7mB1 SER 587 HB3 0.00 -0.01 -0.02 -0.04 3.93 3.86 1s7mB1 VAL 588 H 0.00 0.22 0.10 -0.55 8.24 8.00 1s7mB1 VAL 588 HA 0.00 0.17 0.79 -0.75 4.13 4.34 1s7mB1 VAL 588 HB 0.00 -0.04 0.16 -0.04 2.12 2.20 1s7mB1 VAL 588 HG13 0.00 0.01 -0.12 -0.04 0.97 0.83 1s7mB1 VAL 588 HG23 0.00 0.01 -0.08 -0.04 0.95 0.84 1s7mB1 LYS 589 H 0.00 0.20 0.00 -0.55 8.42 8.07 1s7mB1 LYS 589 HA 0.00 0.15 0.86 -0.75 4.32 4.57 1s7mB1 LYS 589 HB2 0.00 0.06 -0.00 -0.04 1.87 1.89 1s7mB1 LYS 589 HB3 0.00 -0.07 0.10 -0.04 1.79 1.78 1s7mB1 LYS 589 HG2 0.00 0.01 -0.05 -0.04 1.46 1.38 1s7mB1 LYS 589 HG3 0.00 -0.08 -0.34 -0.04 1.46 1.00 1s7mB1 LYS 589 HD2 0.00 0.04 -0.05 -0.04 1.69 1.64 1s7mB1 LYS 589 HD3 0.00 0.01 -0.01 -0.04 1.68 1.63 1s7mB1 LYS 589 HE2 0.00 -0.00 -0.02 -0.04 2.99 2.93 1s7mB1 LYS 589 HE3 0.00 -0.03 -0.05 -0.04 2.99 2.87 1s7mB1 ASN 590 H 0.00 0.11 0.13 -0.55 8.53 8.22 1s7mB1 ASN 590 HA 0.00 0.00 0.32 -0.75 4.76 4.33 1s7mB1 ASN 590 HB2 0.00 0.17 0.10 -0.04 2.88 3.11 1s7mB1 ASN 590 HB3 0.00 0.00 0.17 -0.04 2.79 2.92 1s7mB1 ASN 590 HD21 0.00 0.01 -0.06 -0.04 7.03 6.94 1s7mB1 ASN 590 HD22 0.00 0.06 -0.10 -0.04 7.74 7.66 1s7mB1 VAL 591 H 0.00 0.09 -0.09 -0.55 8.24 7.69 1s7mB1 VAL 591 HA 0.00 0.21 0.85 -0.75 4.13 4.43 1s7mB1 VAL 591 HB 0.00 0.14 -0.35 -0.04 2.12 1.87 1s7mB1 VAL 591 HG13 0.00 -0.05 -0.16 -0.04 0.97 0.72 1s7mB1 VAL 591 HG23 0.00 0.01 -0.13 -0.04 0.95 0.79 1s7mB1 VAL 592 H -0.00 0.33 0.16 -0.55 8.24 8.18 1s7mB1 VAL 592 HA -0.00 0.10 0.85 -0.75 4.13 4.33 1s7mB1 VAL 592 HB -0.00 -0.12 0.07 -0.04 2.12 2.02 1s7mB1 VAL 592 HG13 -0.00 0.01 -0.18 -0.04 0.97 0.76 1s7mB1 VAL 592 HG23 -0.00 0.03 -0.15 -0.04 0.95 0.79 1s7mB1 SER 593 H -0.00 -0.00 0.19 -0.55 8.46 8.10 1s7mB1 SER 593 HA -0.00 0.30 0.82 -0.75 4.49 4.85 1s7mB1 SER 593 HB2 -0.00 0.11 0.01 -0.04 3.95 4.02 1s7mB1 SER 593 HB3 -0.00 0.11 0.15 -0.04 3.93 4.14 1s7mB1 GLY 594 H -0.01 -0.05 0.10 -0.55 8.43 7.93 1s7mB1 GLY 594 HA2 -0.00 0.02 0.22 -0.51 4.01 3.74 1s7mB1 GLY 594 HA3 -0.00 0.25 0.73 -0.51 4.01 4.47 1s7mB1 LEU 595 H -0.01 -0.11 -0.04 -0.55 8.37 7.67 1s7mB1 LEU 595 HA -0.03 0.12 0.53 -0.75 4.35 4.21 1s7mB1 LEU 595 HB2 -0.03 -0.14 0.08 -0.04 1.64 1.51 1s7mB1 LEU 595 HB3 -0.05 0.13 0.01 -0.04 1.64 1.69 1s7mB1 LEU 595 HG -0.01 -0.05 -0.11 -0.04 1.64 1.43 1s7mB1 LEU 595 HD13 -0.01 -0.01 -0.03 -0.04 0.93 0.84 1s7mB1 LEU 595 HD23 -0.02 0.05 -0.02 -0.04 0.89 0.86 1s7mB1 LYS 596 H -0.07 0.16 0.23 -0.55 8.42 8.19 1s7mB1 LYS 596 HA -0.04 0.20 0.90 -0.75 4.32 4.63 1s7mB1 LYS 596 HB2 -0.05 -0.02 0.00 -0.04 1.87 1.77 1s7mB1 LYS 596 HB3 -0.02 -0.03 0.14 -0.04 1.79 1.84 1s7mB1 LYS 596 HG2 0.00 0.03 -0.13 -0.04 1.46 1.32 1s7mB1 LYS 596 HG3 0.00 0.07 -0.07 -0.04 1.46 1.42 1s7mB1 LYS 596 HD2 0.10 -0.03 -0.08 -0.04 1.69 1.65 1s7mB1 LYS 596 HD3 0.06 -0.07 -0.09 -0.04 1.68 1.55 1s7mB1 LYS 596 HE2 0.05 0.04 -0.24 -0.04 2.99 2.81 1s7mB1 LYS 596 HE3 0.02 -0.00 -0.09 -0.04 2.99 2.88 1s7mB1 LYS 597 H -0.05 0.11 0.14 -0.55 8.42 8.06 1s7mB1 LYS 597 HA -0.14 0.24 0.73 -0.75 4.32 4.39 1s7mB1 LYS 597 HB2 -0.02 -0.10 -0.01 -0.04 1.87 1.70 1s7mB1 LYS 597 HB3 -0.00 0.10 -0.11 -0.04 1.79 1.73 1s7mB1 LYS 597 HG2 -0.03 -0.14 -0.09 -0.04 1.46 1.16 1s7mB1 LYS 597 HG3 -0.01 0.04 -0.04 -0.04 1.46 1.41 1s7mB1 LYS 597 HD2 -0.02 0.29 -0.37 -0.04 1.69 1.55 1s7mB1 LYS 597 HD3 -0.05 -0.12 -0.36 -0.04 1.68 1.10 1s7mB1 LYS 597 HE2 -0.01 0.05 -0.04 -0.04 2.99 2.95 1s7mB1 LYS 597 HE3 -0.01 -0.06 0.01 -0.04 2.99 2.89 1s7mB1 PHE 598 H -0.01 0.81 0.12 -0.55 8.34 8.70 1s7mB1 PHE 598 HA -0.15 -0.05 0.48 -0.75 4.62 4.15 1s7mB1 PHE 598 HB2 -0.00 0.19 0.09 -0.04 3.15 3.39 1s7mB1 PHE 598 HB3 -0.07 0.12 -0.18 -0.04 3.06 2.90 1s7mB1 PHE 598 HD2 -0.12 0.05 -0.12 -0.04 7.28 7.05 1s7mB1 PHE 598 HE2 -0.05 0.02 -0.03 -0.04 7.38 7.28 1s7mB1 PHE 598 HZ -0.02 -0.10 -0.02 -0.04 7.32 7.14 1s7mB1 GLY 599 H -0.02 0.13 0.22 -0.55 8.43 8.21 1s7mB1 GLY 599 HA2 -0.00 0.18 0.35 -0.51 4.01 4.03 1s7mB1 GLY 599 HA3 0.03 0.11 0.71 -0.51 4.01 4.35 1s7mB1 ASP 600 H -0.00 0.30 -0.12 -0.55 8.40 8.02 1s7mB1 ASP 600 HA 0.02 0.06 0.46 -0.75 4.63 4.42 1s7mB1 ASP 600 HB2 0.03 0.06 0.16 -0.04 2.71 2.92 1s7mB1 ASP 600 HB3 0.04 -0.12 0.05 -0.04 2.70 2.62 1s7mB1 ALA 601 H 0.04 0.14 0.20 -0.55 8.40 8.23 1s7mB1 ALA 601 HA 0.07 0.16 0.40 -0.75 4.34 4.21 1s7mB1 ALA 601 HB3 0.03 0.01 0.11 -0.04 1.41 1.52 1s7mB1 ASN 602 H 0.06 -0.01 -0.28 -0.55 8.53 7.75 1s7mB1 ASN 602 HA 0.04 0.13 0.42 -0.75 4.76 4.59 1s7mB1 ASN 602 HB2 0.05 -0.04 -0.04 -0.04 2.88 2.81 1s7mB1 ASN 602 HB3 0.03 0.02 0.06 -0.04 2.79 2.86 1s7mB1 ASN 602 HD21 0.02 0.03 -0.00 -0.04 7.03 7.03 1s7mB1 ASN 602 HD22 0.03 -0.04 0.00 -0.04 7.74 7.69 1s7mB1 PHE 603 H 0.21 0.29 -0.54 -0.55 8.34 7.75 1s7mB1 PHE 603 HA 0.00 -0.04 0.35 -0.75 4.62 4.18 1s7mB1 PHE 603 HB2 0.02 0.00 0.06 -0.04 3.15 3.20 1s7mB1 PHE 603 HB3 0.02 0.09 -0.02 -0.04 3.06 3.12 1s7mB1 PHE 603 HD2 0.02 0.02 -0.13 -0.04 7.28 7.14 1s7mB1 PHE 603 HE2 0.03 -0.04 -0.09 -0.04 7.38 7.24 1s7mB1 PHE 603 HZ 0.05 -0.10 -0.16 -0.04 7.32 7.07 1s7mB1 ASP 604 H -0.82 0.11 0.11 -0.55 8.40 7.24 1s7mB1 ASP 604 HA -0.19 0.32 1.01 -0.75 4.63 5.01 1s7mB1 ASP 604 HB2 -0.17 0.11 0.04 -0.04 2.71 2.65 1s7mB1 ASP 604 HB3 -0.29 -0.02 0.19 -0.04 2.70 2.54 1s7mB1 PRO 605 HA 0.02 0.05 0.38 -0.51 4.44 4.37 1s7mB1 PRO 605 HB2 0.01 0.02 0.02 -0.04 2.28 2.28 1s7mB1 PRO 605 HB3 0.07 0.05 0.05 -0.04 2.02 2.15 1s7mB1 PRO 605 HG2 0.06 0.07 0.04 -0.04 2.03 2.16 1s7mB1 PRO 605 HG3 0.19 0.04 -0.03 -0.04 2.03 2.20 1s7mB1 PRO 605 HD2 -0.05 0.07 0.21 -0.04 3.68 3.87 1s7mB1 PRO 605 HD3 -0.04 0.52 0.12 -0.04 3.65 4.21 1s7mB1 LEU 606 H -0.09 0.10 -0.22 -0.55 8.37 7.61 1s7mB1 LEU 606 HA -0.03 0.13 0.44 -0.75 4.35 4.13 1s7mB1 LEU 606 HB2 -0.06 -0.02 0.01 -0.04 1.64 1.53 1s7mB1 LEU 606 HB3 -0.04 0.04 0.02 -0.04 1.64 1.63 1s7mB1 LEU 606 HG -0.03 -0.05 0.02 -0.04 1.64 1.54 1s7mB1 LEU 606 HD13 -0.03 0.01 -0.00 -0.04 0.93 0.87 1s7mB1 LEU 606 HD23 -0.01 0.01 -0.01 -0.04 0.89 0.84 1s7mB1 THR 607 H -0.15 0.16 -0.24 -0.55 8.28 7.50 1s7mB1 THR 607 HA -0.05 0.22 0.78 -0.75 4.39 4.59 1s7mB1 THR 607 HB -0.06 0.34 0.03 -0.04 4.32 4.58 1s7mB1 THR 607 HG23 -0.07 -0.05 -0.11 -0.04 1.22 0.95 1s7mB1 SER 608 H -0.11 0.11 -0.32 -0.55 8.46 7.59 1s7mB1 SER 608 HA 0.03 -0.05 0.47 -0.75 4.49 4.18 1s7mB1 SER 608 HB2 -0.07 0.01 0.03 -0.04 3.95 3.88 1s7mB1 SER 608 HB3 0.09 0.18 0.08 -0.04 3.93 4.24 1s7mB1 SER 609 H 0.11 0.00 0.20 -0.55 8.46 8.23 1s7mB1 SER 609 HA 0.03 0.25 0.61 -0.75 4.49 4.63 1s7mB1 SER 609 HB2 0.03 0.02 0.18 -0.04 3.95 4.14 1s7mB1 SER 609 HB3 0.05 0.18 0.16 -0.04 3.93 4.29 1s7mB1 ALA 610 H 0.02 0.20 0.16 -0.55 8.40 8.24 1s7mB1 ALA 610 HA 0.02 0.16 0.38 -0.75 4.34 4.14 1s7mB1 ALA 610 HB3 0.00 0.02 0.11 -0.04 1.41 1.51 1s7mB1 ASP 611 H 0.00 0.11 -0.04 -0.55 8.40 7.93 1s7mB1 ASP 611 HA -0.06 0.12 0.36 -0.75 4.63 4.30 1s7mB1 ASP 611 HB2 -0.01 0.04 0.10 -0.04 2.71 2.79 1s7mB1 ASP 611 HB3 0.01 -0.03 0.07 -0.04 2.70 2.71 1s7mB1 ASN 612 H 0.05 0.05 -0.27 -0.55 8.53 7.81 1s7mB1 ASN 612 HA 0.03 0.08 0.38 -0.75 4.76 4.49 1s7mB1 ASN 612 HB2 0.14 0.02 0.10 -0.04 2.88 3.09 1s7mB1 ASN 612 HB3 0.24 0.02 0.04 -0.04 2.79 3.04 1s7mB1 ASN 612 HD21 0.43 -0.08 -0.11 -0.04 7.03 7.23 1s7mB1 ASN 612 HD22 0.28 0.01 -0.04 -0.04 7.74 7.95 1s7mB1 LEU 613 H 0.08 0.65 -0.21 -0.55 8.37 8.35 1s7mB1 LEU 613 HA 0.14 -0.01 0.37 -0.75 4.35 4.09 1s7mB1 LEU 613 HB2 0.15 0.07 0.02 -0.04 1.64 1.83 1s7mB1 LEU 613 HB3 0.05 0.09 0.07 -0.04 1.64 1.81 1s7mB1 LEU 613 HG 0.05 -0.02 -0.16 -0.04 1.64 1.47 1s7mB1 LEU 613 HD13 0.26 -0.01 0.02 -0.04 0.93 1.15 1s7mB1 LEU 613 HD23 0.05 0.02 -0.05 -0.04 0.89 0.87 1s7mB1 THR 614 H -0.06 0.51 -0.24 -0.55 8.28 7.94 1s7mB1 THR 614 HA -0.10 0.04 0.31 -0.75 4.39 3.88 1s7mB1 THR 614 HB -0.18 0.15 0.14 -0.04 4.32 4.39 1s7mB1 THR 614 HG23 -0.16 -0.02 -0.11 -0.04 1.22 0.89 1s7mB1 LYS 615 H -0.33 0.41 -0.21 -0.55 8.42 7.73 1s7mB1 LYS 615 HA -0.83 0.04 0.46 -0.75 4.32 3.24 1s7mB1 LYS 615 HB2 -0.82 0.03 0.11 -0.04 1.87 1.15 1s7mB1 LYS 615 HB3 -1.62 -0.01 -0.00 -0.04 1.79 0.12 1s7mB1 LYS 615 HG2 -1.55 -0.02 0.00 -0.04 1.46 -0.14 1s7mB1 LYS 615 HG3 -0.61 0.04 0.01 -0.04 1.46 0.85 1s7mB1 LYS 615 HD2 -0.26 -0.04 -0.08 -0.04 1.69 1.27 1s7mB1 LYS 615 HD3 -0.40 0.01 -0.01 -0.04 1.68 1.24 1s7mB1 LYS 615 HE2 -0.14 0.01 -0.01 -0.04 2.99 2.81 1s7mB1 LYS 615 HE3 -0.21 -0.01 -0.03 -0.04 2.99 2.71 1s7mB1 GLN 616 H -0.28 0.63 -0.14 -0.55 8.47 8.14 1s7mB1 GLN 616 HA -0.07 -0.13 0.41 -0.75 4.36 3.82 1s7mB1 GLN 616 HB2 -0.83 -0.06 0.07 -0.04 2.15 1.29 1s7mB1 GLN 616 HB3 -0.33 0.14 0.13 -0.04 2.02 1.92 1s7mB1 GLN 616 HG2 -0.60 -0.01 -0.08 -0.04 2.40 1.67 1s7mB1 GLN 616 HG3 -0.17 0.07 -0.20 -0.04 2.39 2.05 1s7mB1 GLN 616 HE21 -0.01 0.12 -0.14 -0.04 6.97 6.90 1s7mB1 GLN 616 HE22 0.02 0.10 -0.12 -0.04 7.69 7.65 1s7mB1 ASN 617 H -0.17 0.39 -0.60 -0.55 8.53 7.61 1s7mB1 ASN 617 HA -0.05 0.16 0.83 -0.75 4.76 4.94 1s7mB1 ASN 617 HB2 -0.05 0.09 0.08 -0.04 2.88 2.96 1s7mB1 ASN 617 HB3 -0.03 -0.08 0.16 -0.04 2.79 2.81 1s7mB1 ASN 617 HD21 0.08 -0.11 -0.06 -0.04 7.03 6.90 1s7mB1 ASN 617 HD22 -0.00 0.27 -0.02 -0.04 7.74 7.95 1s7mB1 ASP 618 H -0.14 0.43 -0.45 -0.55 8.40 7.70 1s7mB1 ASP 618 HA -0.04 0.15 0.94 -0.75 4.63 4.93 1s7mB1 ASP 618 HB2 -0.16 0.22 -0.03 -0.04 2.71 2.70 1s7mB1 ASP 618 HB3 -0.15 -0.02 0.19 -0.04 2.70 2.68 1s7mB1 ASP 619 H -0.02 0.24 -0.00 -0.55 8.40 8.08 1s7mB1 ASP 619 HA -0.00 0.07 0.30 -0.75 4.63 4.24 1s7mB1 ASP 619 HB2 0.01 0.04 0.09 -0.04 2.71 2.81 1s7mB1 ASP 619 HB3 0.01 -0.00 0.10 -0.04 2.70 2.76 1s7mB1 ALA 620 H -0.10 0.03 -0.66 -0.55 8.40 7.12 1s7mB1 ALA 620 HA -0.41 0.10 0.35 -0.75 4.34 3.63 1s7mB1 ALA 620 HB3 -0.64 -0.00 -0.03 -0.04 1.41 0.69 1s7mB1 TYR 621 H 0.11 0.73 -0.09 -0.55 8.29 8.49 1s7mB1 TYR 621 HA -0.10 0.12 0.66 -0.75 4.56 4.49 1s7mB1 TYR 621 HB2 -0.26 0.28 0.10 -0.04 3.06 3.14 1s7mB1 TYR 621 HB3 -0.32 -0.09 0.08 -0.04 2.98 2.62 1s7mB1 TYR 621 HD2 -0.22 0.01 0.01 -0.04 7.15 6.91 1s7mB1 TYR 621 HE2 -0.11 -0.02 -0.03 -0.04 6.85 6.64 1s7mB1 LYS 622 H 0.01 0.21 -0.36 -0.55 8.42 7.73 1s7mB1 LYS 622 HA 0.09 0.11 0.28 -0.75 4.32 4.05 1s7mB1 LYS 622 HB2 0.02 -0.08 0.05 -0.04 1.87 1.82 1s7mB1 LYS 622 HB3 0.01 0.05 0.07 -0.04 1.79 1.88 1s7mB1 LYS 622 HG2 0.02 -0.01 -0.19 -0.04 1.46 1.25 1s7mB1 LYS 622 HG3 0.03 0.05 0.04 -0.04 1.46 1.54 1s7mB1 LYS 622 HD2 0.01 -0.02 0.01 -0.04 1.69 1.65 1s7mB1 LYS 622 HD3 0.01 -0.03 -0.04 -0.04 1.68 1.58 1s7mB1 LYS 622 HE2 0.01 0.01 0.01 -0.04 2.99 2.99 1s7mB1 LYS 622 HE3 0.01 -0.04 -0.00 -0.04 2.99 2.91 1s7mB1 GLY 623 H 0.08 0.49 0.21 -0.55 8.43 8.67 1s7mB1 GLY 623 HA2 0.03 -0.09 0.34 -0.51 4.01 3.78 1s7mB1 GLY 623 HA3 0.02 0.17 0.74 -0.51 4.01 4.43 1s7mB1 LEU 624 H 0.13 0.41 -0.36 -0.55 8.37 8.00 1s7mB1 LEU 624 HA 0.07 0.30 0.54 -0.75 4.35 4.51 1s7mB1 LEU 624 HB2 0.38 0.05 0.12 -0.04 1.64 2.14 1s7mB1 LEU 624 HB3 0.23 0.02 0.09 -0.04 1.64 1.93 1s7mB1 LEU 624 HG 0.03 0.05 -0.15 -0.04 1.64 1.52 1s7mB1 LEU 624 HD13 0.01 -0.02 -0.09 -0.04 0.93 0.79 1s7mB1 LEU 624 HD23 0.01 -0.03 -0.19 -0.04 0.89 0.64 1s7mB1 THR 625 H 0.04 0.61 0.16 -0.55 8.28 8.54 1s7mB1 THR 625 HA -0.09 0.05 0.45 -0.75 4.39 4.05 1s7mB1 THR 625 HB 0.01 -0.04 -0.04 -0.04 4.32 4.21 1s7mB1 THR 625 HG23 -0.05 -0.04 -0.21 -0.04 1.22 0.88 1s7mB1 ASN 626 H -0.29 0.75 0.31 -0.55 8.53 8.75 1s7mB1 ASN 626 HA -0.86 0.12 0.75 -0.75 4.76 4.02 1s7mB1 ASN 626 HB2 -1.28 0.04 -0.17 -0.04 2.88 1.43 1s7mB1 ASN 626 HB3 -0.39 -0.01 0.11 -0.04 2.79 2.46 1s7mB1 ASN 626 HD21 0.08 -0.02 -0.11 -0.04 7.03 6.94 1s7mB1 ASN 626 HD22 -0.33 0.05 -0.12 -0.04 7.74 7.30 1s7mB1 LEU 627 H -0.02 0.27 0.05 -0.55 8.37 8.13 1s7mB1 LEU 627 HA -0.03 0.15 0.64 -0.75 4.35 4.36 1s7mB1 LEU 627 HB2 0.05 0.01 0.05 -0.04 1.64 1.72 1s7mB1 LEU 627 HB3 0.02 0.03 0.12 -0.04 1.64 1.78 1s7mB1 LEU 627 HG 0.02 0.04 -0.15 -0.04 1.64 1.51 1s7mB1 LEU 627 HD13 0.04 0.01 -0.01 -0.04 0.93 0.93 1s7mB1 LEU 627 HD23 0.00 0.01 -0.07 -0.04 0.89 0.79 1s7mB1 ASP 628 H 0.01 0.02 -0.34 -0.55 8.40 7.54 1s7mB1 ASP 628 HA 0.04 0.33 0.90 -0.75 4.63 5.14 1s7mB1 ASP 628 HB2 0.11 -0.07 0.02 -0.04 2.71 2.73 1s7mB1 ASP 628 HB3 0.06 0.01 0.11 -0.04 2.70 2.85 1s7mB1 GLU 629 H 0.01 0.18 -0.12 -0.55 8.60 8.12 1s7mB1 GLU 629 HA 0.17 0.02 0.48 -0.75 4.29 4.21 1s7mB1 GLU 629 HB2 0.08 -0.01 0.08 -0.04 2.09 2.20 1s7mB1 GLU 629 HB3 0.03 -0.02 0.08 -0.04 1.99 2.04 1s7mB1 GLU 629 HG2 0.03 0.10 -0.24 -0.04 2.34 2.19 1s7mB1 GLU 629 HG3 0.13 -0.02 0.06 -0.04 2.34 2.47 1s7mB1 LYS 630 H 0.07 0.12 0.21 -0.55 8.42 8.26 1s7mB1 LYS 630 HA 0.02 0.13 0.90 -0.75 4.32 4.61 1s7mB1 LYS 630 HB2 0.01 0.17 0.13 -0.04 1.87 2.13 1s7mB1 LYS 630 HB3 0.01 -0.10 0.08 -0.04 1.79 1.74 1s7mB1 LYS 630 HG2 0.06 0.04 -0.02 -0.04 1.46 1.50 1s7mB1 LYS 630 HG3 0.04 -0.00 0.05 -0.04 1.46 1.51 1s7mB1 LYS 630 HD2 0.02 0.00 -0.36 -0.04 1.69 1.31 1s7mB1 LYS 630 HD3 0.03 -0.03 -0.38 -0.04 1.68 1.26 1s7mB1 LYS 630 HE2 0.04 -0.01 -0.08 -0.04 2.99 2.91 1s7mB1 LYS 630 HE3 0.03 0.00 -0.03 -0.04 2.99 2.95 1s7mB1 GLY 631 H -0.00 0.42 0.12 -0.55 8.43 8.41 1s7mB1 GLY 631 HA2 -0.03 0.18 0.60 -0.51 4.01 4.25 1s7mB1 GLY 631 HA3 -0.01 -0.01 0.32 -0.51 4.01 3.80 1s7mB1 THR 632 H -0.02 0.13 0.13 -0.55 8.28 7.97 1s7mB1 THR 632 HA -0.03 0.14 0.40 -0.75 4.39 4.15 1s7mB1 THR 632 HB -0.01 -0.10 0.17 -0.04 4.32 4.33 1s7mB1 THR 632 HG23 -0.02 0.02 -0.11 -0.04 1.22 1.08 1s7mB1 ASP 633 H -0.01 0.05 -0.01 -0.55 8.40 7.88 1s7mB1 ASP 633 HA -0.01 0.16 0.37 -0.75 4.63 4.40 1s7mB1 ASP 633 HB2 -0.00 -0.21 -0.05 -0.04 2.71 2.41 1s7mB1 ASP 633 HB3 -0.00 0.10 0.09 -0.04 2.70 2.85 1s7mB1 LYS 634 H -0.01 0.10 -0.69 -0.55 8.42 7.27 1s7mB1 LYS 634 HA 0.00 0.02 0.24 -0.75 4.32 3.83 1s7mB1 LYS 634 HB2 -0.00 0.15 -0.00 -0.04 1.87 1.97 1s7mB1 LYS 634 HB3 0.01 -0.12 0.09 -0.04 1.79 1.73 1s7mB1 LYS 634 HG2 -0.02 0.44 0.08 -0.04 1.46 1.92 1s7mB1 LYS 634 HG3 -0.01 0.18 -0.23 -0.04 1.46 1.35 1s7mB1 LYS 634 HD2 -0.00 -0.11 -0.07 -0.04 1.69 1.46 1s7mB1 LYS 634 HD3 -0.00 -0.00 -0.23 -0.04 1.68 1.41 1s7mB1 LYS 634 HE2 -0.03 -0.22 0.25 -0.04 2.99 2.95 1s7mB1 LYS 634 HE3 -0.02 -0.05 0.06 -0.04 2.99 2.94 1s7mB1 GLN 635 H 0.00 -0.17 -1.31 -0.55 8.47 6.44 1s7mB1 GLN 635 HA 0.01 0.17 0.68 -0.75 4.36 4.46 1s7mB1 GLN 635 HB2 0.00 -0.08 -0.04 -0.04 2.15 1.99 1s7mB1 GLN 635 HB3 0.00 -0.03 0.07 -0.04 2.02 2.02 1s7mB1 GLN 635 HG2 0.00 0.25 -0.03 -0.04 2.40 2.58 1s7mB1 GLN 635 HG3 0.00 -0.05 0.01 -0.04 2.39 2.31 1s7mB1 GLN 635 HE21 0.00 -0.03 0.02 -0.04 6.97 6.93 1s7mB1 GLN 635 HE22 0.00 -0.02 0.02 -0.04 7.69 7.65 1s7mB1 THR 636 H 0.00 -0.02 -0.22 -0.55 8.28 7.50 1s7mB1 THR 636 HA 0.01 0.28 0.78 -0.75 4.39 4.69 1s7mB1 THR 636 HB -0.00 -0.18 -0.04 -0.04 4.32 4.05 1s7mB1 THR 636 HG23 0.00 0.07 -0.11 -0.04 1.22 1.14 1s7mB1 PRO 637 HA 0.01 0.18 0.58 -0.51 4.44 4.71 1s7mB1 PRO 637 HB2 0.01 0.14 -0.10 -0.04 2.28 2.28 1s7mB1 PRO 637 HB3 0.02 0.08 0.03 -0.04 2.02 2.10 1s7mB1 PRO 637 HG2 0.01 0.03 0.02 -0.04 2.03 2.06 1s7mB1 PRO 637 HG3 0.02 0.05 -0.09 -0.04 2.03 1.96 1s7mB1 PRO 637 HD2 0.01 0.08 0.13 -0.04 3.68 3.85 1s7mB1 PRO 637 HD3 0.01 0.18 0.11 -0.04 3.65 3.91 1s7mB1 VAL 638 H 0.01 0.60 0.11 -0.55 8.24 8.41 1s7mB1 VAL 638 HA -0.00 -0.02 0.28 -0.75 4.13 3.63 1s7mB1 VAL 638 HB 0.01 -0.02 -0.03 -0.04 2.12 2.03 1s7mB1 VAL 638 HG13 -0.00 0.00 -0.16 -0.04 0.97 0.76 1s7mB1 VAL 638 HG23 -0.00 -0.04 -0.40 -0.04 0.95 0.47 1s7mB1 VAL 639 H 0.00 0.10 -0.22 -0.55 8.24 7.57 1s7mB1 VAL 639 HA -0.00 0.15 0.81 -0.75 4.13 4.33 1s7mB1 VAL 639 HB -0.00 -0.05 -0.01 -0.04 2.12 2.02 1s7mB1 VAL 639 HG13 -0.00 0.05 -0.16 -0.04 0.97 0.82 1s7mB1 VAL 639 HG23 -0.00 -0.04 -0.32 -0.04 0.95 0.54 1s7mB1 ALA 640 H 0.00 0.14 0.05 -0.55 8.40 8.04 1s7mB1 ALA 640 HA 0.00 0.09 0.43 -0.75 4.34 4.11 1s7mB1 ALA 640 HB3 0.00 0.00 0.01 -0.04 1.41 1.38 1s7mB1 ASP 641 H 0.01 0.11 0.13 -0.55 8.40 8.10 1s7mB1 ASP 641 HA 0.01 0.12 0.37 -0.75 4.63 4.37 1s7mB1 ASP 641 HB2 0.01 -0.06 0.16 -0.04 2.71 2.78 1s7mB1 ASP 641 HB3 0.01 0.03 -0.03 -0.04 2.70 2.66 1s7mB1 ASN 642 H 0.00 0.04 -0.15 -0.55 8.53 7.87 1s7mB1 ASN 642 HA 0.00 0.14 0.47 -0.75 4.76 4.63 1s7mB1 ASN 642 HB2 0.00 -0.02 0.13 -0.04 2.88 2.95 1s7mB1 ASN 642 HB3 0.00 0.03 0.15 -0.04 2.79 2.93 1s7mB1 ASN 642 HD21 0.00 0.01 0.01 -0.04 7.03 7.01 1s7mB1 ASN 642 HD22 0.00 0.01 0.03 -0.04 7.74 7.75 1s7mB1 THR 643 H 0.00 0.67 -0.28 -0.55 8.28 8.13 1s7mB1 THR 643 HA 0.00 0.08 0.79 -0.75 4.39 4.51 1s7mB1 THR 643 HB 0.00 0.05 -0.02 -0.04 4.32 4.32 1s7mB1 THR 643 HG23 -0.00 0.06 0.04 -0.04 1.22 1.28 1s7mB1 ALA 644 H 0.00 0.12 0.09 -0.55 8.40 8.07 1s7mB1 ALA 644 HA 0.00 0.03 0.45 -0.75 4.34 4.07 1s7mB1 ALA 644 HB3 0.00 0.02 0.06 -0.04 1.41 1.45 1s7mB1 ALA 645 H 0.00 0.11 0.22 -0.55 8.40 8.19 1s7mB1 ALA 645 HA 0.00 0.07 0.68 -0.75 4.34 4.33 1s7mB1 ALA 645 HB3 0.01 0.02 0.09 -0.04 1.41 1.49 1s7mB1 THR 646 H 0.00 0.06 0.18 -0.55 8.28 7.97 1s7mB1 THR 646 HA 0.00 0.38 1.01 -0.75 4.39 5.03 1s7mB1 THR 646 HB 0.00 -0.01 0.18 -0.04 4.32 4.45 1s7mB1 THR 646 HG23 -0.00 0.09 -0.20 -0.04 1.22 1.07 1s7mB1 VAL 647 H 0.00 0.26 0.20 -0.55 8.24 8.14 1s7mB1 VAL 647 HA 0.01 0.13 0.45 -0.75 4.13 3.96 1s7mB1 VAL 647 HB 0.00 -0.01 0.13 -0.04 2.12 2.20 1s7mB1 VAL 647 HG13 0.00 0.03 -0.04 -0.04 0.97 0.92 1s7mB1 VAL 647 HG23 0.00 0.03 0.08 -0.04 0.95 1.02 1s7mB1 GLY 648 H 0.00 0.07 -0.13 -0.55 8.43 7.82 1s7mB1 GLY 648 HA2 0.00 0.15 0.48 -0.51 4.01 4.13 1s7mB1 GLY 648 HA3 -0.00 0.07 0.26 -0.51 4.01 3.83 1s7mB1 ASP 649 H -0.00 0.01 -0.31 -0.55 8.40 7.55 1s7mB1 ASP 649 HA -0.01 0.10 0.46 -0.75 4.63 4.43 1s7mB1 ASP 649 HB2 0.00 0.16 0.16 -0.04 2.71 2.99 1s7mB1 ASP 649 HB3 -0.00 0.06 0.03 -0.04 2.70 2.74 1s7mB1 LEU 650 H 0.01 0.32 -0.15 -0.55 8.37 7.99 1s7mB1 LEU 650 HA 0.02 0.03 0.39 -0.75 4.35 4.03 1s7mB1 LEU 650 HB2 0.01 0.13 0.13 -0.04 1.64 1.87 1s7mB1 LEU 650 HB3 0.02 -0.01 0.03 -0.04 1.64 1.64 1s7mB1 LEU 650 HG 0.01 0.05 -0.01 -0.04 1.64 1.64 1s7mB1 LEU 650 HD13 0.01 -0.00 -0.01 -0.04 0.93 0.88 1s7mB1 LEU 650 HD23 0.02 -0.02 -0.04 -0.04 0.89 0.81 1s7mB1 ARG 651 H 0.01 0.38 -0.22 -0.55 8.46 8.07 1s7mB1 ARG 651 HA 0.01 0.02 0.47 -0.75 4.34 4.09 1s7mB1 ARG 651 HB2 0.00 0.07 0.18 -0.04 1.90 2.11 1s7mB1 ARG 651 HB3 0.00 -0.00 0.06 -0.04 1.80 1.81 1s7mB1 ARG 651 HG2 0.00 -0.01 0.06 -0.04 1.67 1.69 1s7mB1 ARG 651 HG3 0.00 0.07 0.09 -0.04 1.67 1.80 1s7mB1 ARG 651 HD2 0.00 -0.10 -0.08 -0.04 3.22 3.00 1s7mB1 ARG 651 HD3 0.00 0.01 0.01 -0.04 3.22 3.19 1s7mB1 GLY 652 H 0.01 0.27 -0.42 -0.55 8.43 7.74 1s7mB1 GLY 652 HA2 0.01 0.19 0.66 -0.51 4.01 4.35 1s7mB1 GLY 652 HA3 0.01 -0.01 0.34 -0.51 4.01 3.84 1s7mB1 LEU 653 H 0.02 0.42 -0.23 -0.55 8.37 8.04 1s7mB1 LEU 653 HA 0.06 0.00 0.65 -0.75 4.35 4.31 1s7mB1 LEU 653 HB2 0.04 0.28 0.27 -0.04 1.64 2.18 1s7mB1 LEU 653 HB3 0.07 -0.05 -0.00 -0.04 1.64 1.62 1s7mB1 LEU 653 HG 0.06 -0.03 0.05 -0.04 1.64 1.68 1s7mB1 LEU 653 HD13 0.04 0.05 -0.01 -0.04 0.93 0.96 1s7mB1 LEU 653 HD23 0.04 -0.03 0.04 -0.04 0.89 0.90 1s7mB1 GLY 654 H 0.11 0.23 0.28 -0.55 8.43 8.51 1s7mB1 GLY 654 HA2 0.10 0.07 0.46 -0.51 4.01 4.13 1s7mB1 GLY 654 HA3 -0.02 0.07 0.37 -0.51 4.01 3.93 1s7mB1 TRP 655 H -0.33 0.52 0.31 -0.55 7.97 7.92 1s7mB1 TRP 655 HA -0.01 0.20 1.00 -0.75 4.62 5.06 1s7mB1 TRP 655 HB2 0.00 0.03 0.10 -0.04 3.23 3.32 1s7mB1 TRP 655 HB3 0.02 0.00 0.03 -0.04 3.23 3.24 1s7mB1 TRP 655 HD1 0.02 -0.04 0.00 -0.04 7.22 7.16 1s7mB1 TRP 655 HE1 0.03 -0.00 -0.03 -0.04 10.20 10.15 1s7mB1 TRP 655 HE3 0.01 0.20 -0.28 -0.04 7.59 7.47 1s7mB1 TRP 655 HZ2 0.06 -0.01 -0.06 -0.04 7.44 7.40 1s7mB1 TRP 655 HZ3 0.07 -0.02 -0.07 -0.04 7.13 7.07 1s7mB1 TRP 655 HH2 0.12 -0.02 -0.07 -0.04 7.19 7.18 1s7mB1 VAL 656 H 0.09 0.13 0.16 -0.55 8.24 8.07 1s7mB1 VAL 656 HA -0.28 0.26 0.97 -0.75 4.13 4.33 1s7mB1 VAL 656 HB -0.25 -0.08 0.12 -0.04 2.12 1.87 1s7mB1 VAL 656 HG13 -0.28 0.00 -0.19 -0.04 0.97 0.45 1s7mB1 VAL 656 HG23 -0.92 0.03 -0.11 -0.04 0.95 -0.09 1s7mB1 ILE 657 H -0.26 0.58 0.30 -0.55 8.25 8.32 1s7mB1 ILE 657 HA 0.21 0.16 0.97 -0.75 4.18 4.78 1s7mB1 ILE 657 HB -0.38 0.00 -0.07 -0.04 1.89 1.40 1s7mB1 ILE 657 HG12 0.19 0.04 -0.17 -0.04 1.49 1.51 1s7mB1 ILE 657 HG13 0.35 0.01 0.06 -0.04 1.21 1.59 1s7mB1 ILE 657 HG23 -0.13 0.00 -0.12 -0.04 0.93 0.64 1s7mB1 ILE 657 HD13 0.14 -0.01 -0.08 -0.04 0.88 0.89 1s7mB1 SER 658 H 0.14 0.23 0.18 -0.55 8.46 8.46 1s7mB1 SER 658 HA 0.06 0.18 0.71 -0.75 4.49 4.69 1s7mB1 SER 658 HB2 0.07 0.12 0.19 -0.04 3.95 4.29 1s7mB1 SER 658 HB3 0.01 -0.01 -0.11 -0.04 3.93 3.78 1s7mB1 ALA 659 H 0.17 0.68 0.36 -0.55 8.40 9.08 1s7mB1 ALA 659 HA 0.10 0.11 0.64 -0.75 4.34 4.44 1s7mB1 ALA 659 HB3 0.13 0.03 0.03 -0.04 1.41 1.57 1s7mB1 ASP 660 H 0.06 0.17 0.16 -0.55 8.40 8.24 1s7mB1 ASP 660 HA 0.06 0.15 0.72 -0.75 4.63 4.80 1s7mB1 ASP 660 HB2 0.03 0.01 0.07 -0.04 2.71 2.78 1s7mB1 ASP 660 HB3 0.03 0.03 0.12 -0.04 2.70 2.84 1s7mB1 LYS 661 H 0.05 0.08 -0.18 -0.55 8.42 7.82 1s7mB1 LYS 661 HA 0.03 0.25 0.68 -0.75 4.32 4.52 1s7mB1 LYS 661 HB2 0.01 -0.06 -0.06 -0.04 1.87 1.71 1s7mB1 LYS 661 HB3 0.00 0.06 -0.15 -0.04 1.79 1.66 1s7mB1 LYS 661 HG2 0.01 0.09 -0.13 -0.04 1.46 1.39 1s7mB1 LYS 661 HG3 0.02 -0.10 -0.48 -0.04 1.46 0.85 1s7mB1 LYS 661 HD2 0.01 -0.04 -0.08 -0.04 1.69 1.53 1s7mB1 LYS 661 HD3 0.00 0.02 -0.08 -0.04 1.68 1.58 1s7mB1 LYS 661 HE2 0.01 -0.01 -0.08 -0.04 2.99 2.86 1s7mB1 LYS 661 HE3 0.01 -0.00 -0.05 -0.04 2.99 2.90 1s7mB1 THR 662 H 0.01 0.21 0.02 -0.55 8.28 7.98 1s7mB1 THR 662 HA -0.04 0.11 0.77 -0.75 4.39 4.48 1s7mB1 THR 662 HB 0.01 -0.27 0.09 -0.04 4.32 4.11 1s7mB1 THR 662 HG23 -0.01 0.03 -0.15 -0.04 1.22 1.04 1s7mB1 THR 663 H -0.14 0.17 0.06 -0.55 8.28 7.83 1s7mB1 THR 663 HA -0.05 0.00 0.34 -0.75 4.39 3.93 1s7mB1 THR 663 HB -0.10 0.02 0.11 -0.04 4.32 4.31 1s7mB1 THR 663 HG23 -0.05 0.01 -0.06 -0.04 1.22 1.08 1s7mB1 GLY 664 H -0.02 0.12 0.22 -0.55 8.43 8.20 1s7mB1 GLY 664 HA2 -0.02 -0.01 0.39 -0.51 4.01 3.86 1s7mB1 GLY 664 HA3 -0.02 0.05 0.46 -0.51 4.01 3.99 1s7mB1 GLY 665 H -0.02 0.55 -0.41 -0.55 8.43 8.01 1s7mB1 GLY 665 HA2 -0.01 0.20 0.85 -0.51 4.01 4.54 1s7mB1 GLY 665 HA3 -0.01 -0.07 0.25 -0.51 4.01 3.67 1s7mB1 SER 666 H -0.00 0.08 0.14 -0.55 8.46 8.14 1s7mB1 SER 666 HA 0.00 0.18 0.77 -0.75 4.49 4.68 1s7mB1 SER 666 HB2 0.00 -0.00 0.20 -0.04 3.95 4.11 1s7mB1 SER 666 HB3 -0.00 0.09 -0.12 -0.04 3.93 3.85 1s7mB1 THR 667 H 0.01 0.09 0.16 -0.55 8.28 7.99 1s7mB1 THR 667 HA 0.01 0.24 0.85 -0.75 4.39 4.73 1s7mB1 THR 667 HB 0.00 -0.05 0.18 -0.04 4.32 4.42 1s7mB1 THR 667 HG23 0.00 -0.01 -0.14 -0.04 1.22 1.03 1s7mB1 GLU 668 H 0.02 0.08 0.11 -0.55 8.60 8.27 1s7mB1 GLU 668 HA 0.06 0.09 0.07 -0.75 4.29 3.75 1s7mB1 GLU 668 HB2 0.07 0.11 0.08 -0.04 2.09 2.30 1s7mB1 GLU 668 HB3 0.04 0.01 0.13 -0.04 1.99 2.14 1s7mB1 GLU 668 HG2 0.02 -0.01 -0.07 -0.04 2.34 2.24 1s7mB1 GLU 668 HG3 0.06 0.01 -0.02 -0.04 2.34 2.35 1s7mB1 TYR 669 H 0.14 0.60 0.18 -0.55 8.29 8.65 1s7mB1 TYR 669 HA -0.13 0.20 0.95 -0.75 4.56 4.83 1s7mB1 TYR 669 HB2 -0.05 -0.02 -0.10 -0.04 3.06 2.85 1s7mB1 TYR 669 HB3 -0.02 -0.02 0.03 -0.04 2.98 2.93 1s7mB1 TYR 669 HD2 -0.05 -0.05 -0.12 -0.04 7.15 6.89 1s7mB1 TYR 669 HE2 -0.07 -0.00 -0.13 -0.04 6.85 6.61 1s7mB1 HIS 670 H -0.98 0.33 0.21 -0.55 8.41 7.42 1s7mB1 HIS 670 HA -0.56 0.32 0.67 -0.75 4.63 4.30 1s7mB1 HIS 670 HB2 -0.24 0.04 0.13 -0.04 3.26 3.15 1s7mB1 HIS 670 HB3 -0.18 0.08 -0.03 -0.04 3.20 3.03 1s7mB1 HIS 670 HD2 -0.08 -0.01 -0.20 -0.04 6.97 6.64 1s7mB1 HIS 670 HE1 -0.09 0.03 -0.15 -0.04 7.75 7.50 1s7mB1 ASP 671 H -0.28 0.65 0.42 -0.55 8.40 8.64 1s7mB1 ASP 671 HA -0.13 0.11 0.50 -0.75 4.63 4.35 1s7mB1 ASP 671 HB2 -0.33 -0.03 -0.18 -0.04 2.71 2.13 1s7mB1 ASP 671 HB3 -0.16 0.02 0.01 -0.04 2.70 2.52 1s7mB1 GLN 672 H -0.16 0.18 0.22 -0.55 8.47 8.16 1s7mB1 GLN 672 HA -0.31 0.23 1.07 -0.75 4.36 4.60 1s7mB1 GLN 672 HB2 -0.14 -0.05 0.02 -0.04 2.15 1.94 1s7mB1 GLN 672 HB3 -0.18 0.02 -0.08 -0.04 2.02 1.73 1s7mB1 GLN 672 HG2 -0.21 0.14 -0.09 -0.04 2.40 2.20 1s7mB1 GLN 672 HG3 -0.13 -0.10 -0.07 -0.04 2.39 2.05 1s7mB1 GLN 672 HE21 -0.01 0.18 -0.44 -0.04 6.97 6.66 1s7mB1 GLN 672 HE22 -0.11 0.16 -0.18 -0.04 7.69 7.52 1s7mB1 VAL 673 H -0.61 0.83 0.25 -0.55 8.24 8.16 1s7mB1 VAL 673 HA -0.36 0.13 0.89 -0.75 4.13 4.04 1s7mB1 VAL 673 HB -2.31 -0.07 0.19 -0.04 2.12 -0.12 1s7mB1 VAL 673 HG13 -0.15 0.00 -0.13 -0.04 0.97 0.65 1s7mB1 VAL 673 HG23 -0.96 -0.00 -0.20 -0.04 0.95 -0.26 1s7mB1 ARG 674 H -0.15 0.15 -0.02 -0.55 8.46 7.89 1s7mB1 ARG 674 HA -0.04 0.23 0.92 -0.75 4.34 4.69 1s7mB1 ARG 674 HB2 -0.05 -0.03 0.03 -0.04 1.90 1.81 1s7mB1 ARG 674 HB3 -0.02 0.04 0.21 -0.04 1.80 2.00 1s7mB1 ARG 674 HG2 -0.06 0.02 -0.18 -0.04 1.67 1.41 1s7mB1 ARG 674 HG3 -0.09 -0.12 -0.16 -0.04 1.67 1.26 1s7mB1 ARG 674 HD2 -0.03 -0.05 0.02 -0.04 3.22 3.13 1s7mB1 ARG 674 HD3 -0.01 0.19 -0.04 -0.04 3.22 3.32 1s7mB1 ASN 675 H 0.02 0.28 0.15 -0.55 8.53 8.43 1s7mB1 ASN 675 HA 0.05 -0.01 0.44 -0.75 4.76 4.49 1s7mB1 ASN 675 HB2 0.04 0.04 0.13 -0.04 2.88 3.05 1s7mB1 ASN 675 HB3 0.02 0.03 0.12 -0.04 2.79 2.92 1s7mB1 ASN 675 HD21 0.02 -0.02 -0.09 -0.04 7.03 6.89 1s7mB1 ASN 675 HD22 0.01 0.01 -0.14 -0.04 7.74 7.58 1s7mB1 ALA 676 H 0.04 0.11 0.21 -0.55 8.40 8.22 1s7mB1 ALA 676 HA 0.03 0.01 0.33 -0.75 4.34 3.95 1s7mB1 ALA 676 HB3 0.01 0.05 0.04 -0.04 1.41 1.47 1s7mB1 ASN 677 H 0.00 0.36 -0.25 -0.55 8.53 8.10 1s7mB1 ASN 677 HA -0.02 0.11 0.70 -0.75 4.76 4.79 1s7mB1 ASN 677 HB2 -0.08 0.13 0.08 -0.04 2.88 2.97 1s7mB1 ASN 677 HB3 -0.09 0.01 0.06 -0.04 2.79 2.72 1s7mB1 ASN 677 HD21 -0.05 -0.01 -0.01 -0.04 7.03 6.93 1s7mB1 ASN 677 HD22 -0.04 0.01 0.07 -0.04 7.74 7.75 1s7mB1 GLU 678 H -0.03 0.19 0.14 -0.55 8.60 8.36 1s7mB1 GLU 678 HA 0.03 0.18 0.94 -0.75 4.29 4.69 1s7mB1 GLU 678 HB2 0.01 0.05 -0.12 -0.04 2.09 1.99 1s7mB1 GLU 678 HB3 -0.01 -0.02 0.05 -0.04 1.99 1.98 1s7mB1 GLU 678 HG2 -0.00 -0.04 -0.41 -0.04 2.34 1.85 1s7mB1 GLU 678 HG3 0.03 0.02 -0.03 -0.04 2.34 2.31 1s7mB1 VAL 679 H 0.06 0.22 0.09 -0.55 8.24 8.07 1s7mB1 VAL 679 HA -0.09 0.18 0.90 -0.75 4.13 4.38 1s7mB1 VAL 679 HB 0.19 -0.01 0.06 -0.04 2.12 2.31 1s7mB1 VAL 679 HG13 -0.26 -0.00 -0.20 -0.04 0.97 0.47 1s7mB1 VAL 679 HG23 0.09 0.01 -0.17 -0.04 0.95 0.84 1s7mB1 LYS 680 H -0.19 0.22 0.07 -0.55 8.42 7.97 1s7mB1 LYS 680 HA -0.06 0.19 0.96 -0.75 4.32 4.65 1s7mB1 LYS 680 HB2 -0.05 0.00 -0.12 -0.04 1.87 1.66 1s7mB1 LYS 680 HB3 -0.09 -0.01 -0.01 -0.04 1.79 1.64 1s7mB1 LYS 680 HG2 -0.02 0.04 -0.29 -0.04 1.46 1.15 1s7mB1 LYS 680 HG3 0.00 0.01 -0.02 -0.04 1.46 1.42 1s7mB1 LYS 680 HD2 -0.02 -0.00 -0.07 -0.04 1.69 1.55 1s7mB1 LYS 680 HD3 -0.03 -0.01 -0.09 -0.04 1.68 1.50 1s7mB1 LYS 680 HE2 0.00 0.03 -0.06 -0.04 2.99 2.92 1s7mB1 LYS 680 HE3 0.00 0.00 -0.04 -0.04 2.99 2.92 1s7mB1 PHE 681 H 0.11 0.21 0.05 -0.55 8.34 8.16 1s7mB1 PHE 681 HA 0.07 0.11 0.76 -0.75 4.62 4.81 1s7mB1 PHE 681 HB2 0.01 -0.01 0.05 -0.04 3.15 3.15 1s7mB1 PHE 681 HB3 0.08 0.03 -0.08 -0.04 3.06 3.06 1s7mB1 PHE 681 HD2 0.15 0.01 -0.08 -0.04 7.28 7.32 1s7mB1 PHE 681 HE2 0.14 0.02 -0.10 -0.04 7.38 7.40 1s7mB1 PHE 681 HZ 0.19 0.00 -0.09 -0.04 7.32 7.38 1s7mB1 LYS 682 H 0.05 0.18 0.07 -0.55 8.42 8.17 1s7mB1 LYS 682 HA 0.03 0.14 0.84 -0.75 4.32 4.58 1s7mB1 LYS 682 HB2 0.01 -0.03 0.01 -0.04 1.87 1.81 1s7mB1 LYS 682 HB3 0.00 0.12 -0.01 -0.04 1.79 1.86 1s7mB1 LYS 682 HG2 -0.05 -0.01 -0.25 -0.04 1.46 1.11 1s7mB1 LYS 682 HG3 -0.05 0.00 -0.04 -0.04 1.46 1.33 1s7mB1 LYS 682 HD2 -0.01 0.02 -0.12 -0.04 1.69 1.54 1s7mB1 LYS 682 HD3 -0.03 -0.02 -0.11 -0.04 1.68 1.48 1s7mB1 LYS 682 HE2 -0.03 -0.01 -0.03 -0.04 2.99 2.88 1s7mB1 LYS 682 HE3 -0.01 0.08 -0.00 -0.04 2.99 3.01 1s7mB1 SER 683 H 0.02 0.13 0.23 -0.55 8.46 8.29 1s7mB1 SER 683 HA 0.05 0.06 0.56 -0.75 4.49 4.40 1s7mB1 SER 683 HB2 0.01 -0.03 0.20 -0.04 3.95 4.10 1s7mB1 SER 683 HB3 0.01 0.19 0.24 -0.04 3.93 4.33 1s7mB1 GLY 684 H 0.05 0.26 0.23 -0.55 8.43 8.42 1s7mB1 GLY 684 HA2 0.02 0.20 0.85 -0.51 4.01 4.57 1s7mB1 GLY 684 HA3 0.03 0.01 0.32 -0.51 4.01 3.87 1s7mB1 ASN 685 H 0.01 0.15 0.14 -0.55 8.53 8.28 1s7mB1 ASN 685 HA 0.01 0.05 0.50 -0.75 4.76 4.57 1s7mB1 ASN 685 HB2 0.01 0.03 0.13 -0.04 2.88 3.00 1s7mB1 ASN 685 HB3 0.01 -0.00 0.21 -0.04 2.79 2.96 1s7mB1 ASN 685 HD21 0.01 0.01 -0.05 -0.04 7.03 6.96 1s7mB1 ASN 685 HD22 0.01 -0.01 0.01 -0.04 7.74 7.70 1s7mB1 GLY 686 H 0.01 0.17 0.20 -0.55 8.43 8.27 1s7mB1 GLY 686 HA2 0.01 0.01 0.41 -0.51 4.01 3.93 1s7mB1 GLY 686 HA3 0.02 0.18 0.68 -0.51 4.01 4.37 1s7mB1 ILE 687 H 0.03 0.25 -0.55 -0.55 8.25 7.43 1s7mB1 ILE 687 HA 0.05 0.24 1.08 -0.75 4.18 4.78 1s7mB1 ILE 687 HB 0.08 -0.11 0.02 -0.04 1.89 1.83 1s7mB1 ILE 687 HG12 0.05 0.05 -0.24 -0.04 1.49 1.30 1s7mB1 ILE 687 HG13 0.04 0.02 -0.24 -0.04 1.21 0.99 1s7mB1 ILE 687 HG23 0.15 0.01 -0.20 -0.04 0.93 0.85 1s7mB1 ILE 687 HD13 0.06 0.00 -0.09 -0.04 0.88 0.81 1s7mB1 ASN 688 H 0.03 0.70 0.24 -0.55 8.53 8.96 1s7mB1 ASN 688 HA 0.01 0.11 0.97 -0.75 4.76 5.10 1s7mB1 ASN 688 HB2 -0.00 0.04 0.02 -0.04 2.88 2.90 1s7mB1 ASN 688 HB3 -0.02 0.02 -0.11 -0.04 2.79 2.65 1s7mB1 ASN 688 HD21 0.00 -0.05 -0.05 -0.04 7.03 6.89 1s7mB1 ASN 688 HD22 0.00 0.08 -0.11 -0.04 7.74 7.67 1s7mB1 VAL 689 H -0.02 0.13 0.16 -0.55 8.24 7.96 1s7mB1 VAL 689 HA -0.30 0.42 1.01 -0.75 4.13 4.51 1s7mB1 VAL 689 HB -0.02 -0.05 -0.20 -0.04 2.12 1.81 1s7mB1 VAL 689 HG13 -0.34 -0.02 -0.28 -0.04 0.97 0.29 1s7mB1 VAL 689 HG23 0.10 0.02 -0.32 -0.04 0.95 0.71 1s7mB1 SER 690 H -0.25 0.58 0.32 -0.55 8.46 8.56 1s7mB1 SER 690 HA -0.07 0.18 0.98 -0.75 4.49 4.83 1s7mB1 SER 690 HB2 -0.05 0.04 0.06 -0.04 3.95 3.95 1s7mB1 SER 690 HB3 -0.06 0.00 -0.14 -0.04 3.93 3.70 1s7mB1 GLY 691 H -0.04 0.19 0.23 -0.55 8.43 8.27 1s7mB1 GLY 691 HA2 -0.07 0.42 1.20 -0.51 4.01 5.05 1s7mB1 GLY 691 HA3 -0.03 -0.03 0.31 -0.51 4.01 3.75 1s7mB1 LYS 692 H -0.03 0.55 0.27 -0.55 8.42 8.66 1s7mB1 LYS 692 HA -0.01 0.03 0.54 -0.75 4.32 4.12 1s7mB1 LYS 692 HB2 -0.02 0.12 -0.21 -0.04 1.87 1.72 1s7mB1 LYS 692 HB3 -0.02 -0.03 -0.07 -0.04 1.79 1.62 1s7mB1 LYS 692 HG2 -0.01 -0.04 -0.09 -0.04 1.46 1.27 1s7mB1 LYS 692 HG3 -0.01 0.11 -0.22 -0.04 1.46 1.29 1s7mB1 LYS 692 HD2 -0.01 -0.04 0.15 -0.04 1.69 1.75 1s7mB1 LYS 692 HD3 -0.01 0.02 0.07 -0.04 1.68 1.72 1s7mB1 LYS 692 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.92 1s7mB1 LYS 692 HE3 -0.01 0.05 0.04 -0.04 2.99 3.04 1s7mB1 THR 693 H -0.00 0.16 0.14 -0.55 8.28 8.03 1s7mB1 THR 693 HA -0.01 0.32 0.91 -0.75 4.39 4.86 1s7mB1 THR 693 HB 0.00 -0.02 0.12 -0.04 4.32 4.38 1s7mB1 THR 693 HG23 -0.00 -0.02 -0.36 -0.04 1.22 0.80 1s7mB1 VAL 694 H -0.01 0.73 0.22 -0.55 8.24 8.63 1s7mB1 VAL 694 HA -0.01 0.12 0.88 -0.75 4.13 4.37 1s7mB1 VAL 694 HB -0.01 0.03 0.08 -0.04 2.12 2.18 1s7mB1 VAL 694 HG13 -0.01 0.00 -0.10 -0.04 0.97 0.82 1s7mB1 VAL 694 HG23 -0.01 0.02 -0.31 -0.04 0.95 0.61 1s7mB1 ASN 695 H -0.00 0.19 0.11 -0.55 8.53 8.27 1s7mB1 ASN 695 HA -0.00 0.04 0.33 -0.75 4.76 4.38 1s7mB1 ASN 695 HB2 -0.01 0.14 0.02 -0.04 2.88 2.99 1s7mB1 ASN 695 HB3 -0.01 0.02 0.23 -0.04 2.79 3.00 1s7mB1 ASN 695 HD21 -0.00 0.01 -0.03 -0.04 7.03 6.97 1s7mB1 ASN 695 HD22 -0.01 0.04 -0.08 -0.04 7.74 7.65 1s7mB1 GLY 696 H -0.00 0.06 -0.33 -0.55 8.43 7.61 1s7mB1 GLY 696 HA2 -0.00 -0.01 0.23 -0.51 4.01 3.72 1s7mB1 GLY 696 HA3 -0.00 0.13 0.40 -0.51 4.01 4.03 1s7mB1 ARG 697 H -0.01 0.57 -0.64 -0.55 8.46 7.83 1s7mB1 ARG 697 HA -0.01 0.09 0.63 -0.75 4.34 4.30 1s7mB1 ARG 697 HB2 -0.01 0.10 0.14 -0.04 1.90 2.08 1s7mB1 ARG 697 HB3 -0.02 -0.00 -0.11 -0.04 1.80 1.63 1s7mB1 ARG 697 HG2 -0.02 -0.02 0.00 -0.04 1.67 1.60 1s7mB1 ARG 697 HG3 -0.01 0.10 0.02 -0.04 1.67 1.73 1s7mB1 ARG 697 HD2 -0.01 -0.03 -0.01 -0.04 3.22 3.12 1s7mB1 ARG 697 HD3 -0.01 -0.02 0.00 -0.04 3.22 3.15 1s7mB1 ARG 698 H -0.01 0.19 0.15 -0.55 8.46 8.24 1s7mB1 ARG 698 HA -0.01 0.02 0.57 -0.75 4.34 4.17 1s7mB1 ARG 698 HB2 -0.00 0.00 0.21 -0.04 1.90 2.07 1s7mB1 ARG 698 HB3 0.01 0.01 0.01 -0.04 1.80 1.79 1s7mB1 ARG 698 HG2 0.03 0.01 0.01 -0.04 1.67 1.68 1s7mB1 ARG 698 HG3 0.01 -0.03 -0.04 -0.04 1.67 1.58 1s7mB1 ARG 698 HD2 0.00 0.11 -0.03 -0.04 3.22 3.26 1s7mB1 ARG 698 HD3 0.00 -0.01 0.08 -0.04 3.22 3.26 1s7mB1 GLU 699 H -0.02 0.62 0.32 -0.55 8.60 8.97 1s7mB1 GLU 699 HA -0.04 0.16 0.98 -0.75 4.29 4.62 1s7mB1 GLU 699 HB2 -0.03 0.03 0.11 -0.04 2.09 2.15 1s7mB1 GLU 699 HB3 -0.03 -0.00 -0.04 -0.04 1.99 1.88 1s7mB1 GLU 699 HG2 -0.02 -0.03 -0.28 -0.04 2.34 1.97 1s7mB1 GLU 699 HG3 -0.02 0.14 0.00 -0.04 2.34 2.43 1s7mB1 ILE 700 H -0.08 0.23 0.18 -0.55 8.25 8.03 1s7mB1 ILE 700 HA -0.18 0.27 1.00 -0.75 4.18 4.52 1s7mB1 ILE 700 HB -0.19 -0.02 0.11 -0.04 1.89 1.74 1s7mB1 ILE 700 HG12 -0.19 0.02 -0.13 -0.04 1.49 1.15 1s7mB1 ILE 700 HG13 -0.55 -0.01 -0.08 -0.04 1.21 0.54 1s7mB1 ILE 700 HG23 -0.52 -0.00 -0.17 -0.04 0.93 0.19 1s7mB1 ILE 700 HD13 -0.03 0.02 -0.24 -0.04 0.88 0.59 1s7mB1 THR 701 H -0.25 0.85 0.35 -0.55 8.28 8.68 1s7mB1 THR 701 HA -0.07 0.16 0.98 -0.75 4.39 4.70 1s7mB1 THR 701 HB -0.11 -0.03 0.05 -0.04 4.32 4.19 1s7mB1 THR 701 HG23 -0.02 -0.00 -0.19 -0.04 1.22 0.96 1s7mB1 PHE 702 H 0.19 0.20 0.18 -0.55 8.34 8.35 1s7mB1 PHE 702 HA 0.00 0.30 0.95 -0.75 4.62 5.12 1s7mB1 PHE 702 HB2 -0.01 -0.02 0.10 -0.04 3.15 3.18 1s7mB1 PHE 702 HB3 0.00 -0.00 -0.04 -0.04 3.06 2.98 1s7mB1 PHE 702 HD2 -0.01 0.00 -0.06 -0.04 7.28 7.17 1s7mB1 PHE 702 HE2 -0.02 0.05 -0.11 -0.04 7.38 7.26 1s7mB1 PHE 702 HZ -0.20 -0.02 -0.11 -0.04 7.32 6.95 1s7mB1 GLU 703 H 0.06 0.48 0.27 -0.55 8.60 8.87 1s7mB1 GLU 703 HA 0.06 0.11 0.70 -0.75 4.29 4.41 1s7mB1 GLU 703 HB2 0.02 0.00 0.10 -0.04 2.09 2.18 1s7mB1 GLU 703 HB3 0.02 0.02 -0.20 -0.04 1.99 1.79 1s7mB1 GLU 703 HG2 -0.00 0.08 -0.02 -0.04 2.34 2.37 1s7mB1 GLU 703 HG3 0.01 0.09 -0.35 -0.04 2.34 2.05 1s7mB1 LEU 704 H 0.03 0.12 0.17 -0.55 8.37 8.14 1s7mB1 LEU 704 HA 0.03 0.13 0.64 -0.75 4.35 4.40 1s7mB1 LEU 704 HB2 0.02 -0.05 0.16 -0.04 1.64 1.73 1s7mB1 LEU 704 HB3 0.02 0.14 0.07 -0.04 1.64 1.83 1s7mB1 LEU 704 HG 0.02 -0.06 0.09 -0.04 1.64 1.65 1s7mB1 LEU 704 HD13 0.01 0.00 0.03 -0.04 0.93 0.93 1s7mB1 LEU 704 HD23 0.03 0.00 -0.02 -0.04 0.89 0.86 1s7mB1 ALA 705 H 0.02 1.02 0.34 -0.55 8.40 9.23 1s7mB1 ALA 705 HA 0.01 0.14 0.39 -0.75 4.34 4.12 1s7mB1 ALA 705 HB3 0.01 -0.02 -0.10 -0.04 1.41 1.26