============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. PHE 5 1.000 5.025 -6.197 80.572 -99.200 -91.000 TYR 17 0.840 6.376 -0.114 61.403 -99.200 -91.000 PHE 24 1.000 15.448 4.129 64.809 -99.200 -91.000 HIS 30 0.900 22.648 6.039 60.432 -99.200 -91.000 PHE 31 1.000 21.482 2.719 63.513 -99.200 -91.000 TRP 45 1.040 -2.632 5.800 79.289 -99.200 -91.000 TRP6 45 1.020 -1.064 6.681 77.763 -99.200 -91.000 TYR 48 0.840 2.752 10.085 80.769 -99.200 -91.000 PHE 69 1.000 13.426 8.512 68.936 -99.200 -91.000 HIS 70 0.900 16.463 5.362 78.347 -99.200 -91.000 HIS 79 0.900 13.127 -2.259 86.305 -99.200 -91.000 PHE 85 1.000 12.182 4.854 80.907 -99.200 -91.000 TYR 89 0.840 24.114 17.859 80.477 -99.200 -91.000 TYR 94 0.840 21.684 12.005 81.447 -99.200 -91.000 PHE 95 1.000 13.469 9.807 79.403 -99.200 -91.000 TYR 101 0.840 22.633 13.488 71.660 -99.200 -91.000 TYR 107 0.840 24.421 6.601 75.806 -99.200 -91.000 HIS 117 0.900 17.277 -4.569 72.636 -99.200 -91.000 TYR 119 0.840 11.574 0.575 76.143 -99.200 -91.000 TYR 120 0.840 8.993 8.625 69.491 -99.200 -91.000 TYR 128 0.840 12.727 22.576 78.526 -99.200 -91.000 HIS 130 0.900 20.821 26.286 80.623 -99.200 -91.000 HIS 133 0.900 28.807 17.795 89.094 -99.200 -91.000 TYR 150 0.840 13.413 25.329 86.965 -99.200 -91.000 HIS 158 0.900 17.128 30.283 75.573 -99.200 -91.000 HIS 159 0.900 19.234 23.776 68.627 -99.200 -91.000 PHE 163 1.000 14.006 18.201 76.996 -99.200 -91.000 PHE 166 1.000 16.753 15.009 87.735 -99.200 -91.000 TYR 167 0.840 10.607 14.130 91.212 -99.200 -91.000 TYR 169 0.840 4.316 5.668 88.966 -99.200 -91.000 TYR 172 0.840 2.565 3.764 78.905 -99.200 -91.000 TYR 175 0.840 4.344 4.028 69.701 -99.200 -91.000 PHE 179 1.000 18.234 0.605 66.975 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3goyB1 LYS 1532 HA 0.04 -0.00 0.21 -0.75 4.32 3.81 3goyB1 GLN 1533 H 0.03 0.16 0.04 -0.55 8.47 8.15 3goyB1 GLN 1533 HA 0.04 0.15 0.78 -0.75 4.36 4.57 3goyB1 GLN 1533 HB2 0.02 0.00 0.07 -0.04 2.15 2.21 3goyB1 GLN 1533 HB3 0.03 -0.02 0.26 -0.04 2.02 2.25 3goyB1 GLN 1533 HG2 0.02 -0.01 0.04 -0.04 2.40 2.40 3goyB1 GLN 1533 HG3 0.03 -0.04 -0.02 -0.04 2.39 2.31 3goyB1 GLN 1533 HE21 0.02 0.01 -0.01 -0.04 6.97 6.94 3goyB1 GLN 1533 HE22 0.01 -0.02 0.00 -0.04 7.69 7.64 3goyB1 GLN 1534 H 0.06 0.26 -0.01 -0.55 8.47 8.24 3goyB1 GLN 1534 HA 0.09 0.00 0.26 -0.75 4.36 3.96 3goyB1 GLN 1534 HB2 0.06 0.00 0.12 -0.04 2.15 2.30 3goyB1 GLN 1534 HB3 0.08 0.13 0.26 -0.04 2.02 2.45 3goyB1 GLN 1534 HG2 0.10 -0.19 -0.12 -0.04 2.40 2.15 3goyB1 GLN 1534 HG3 0.08 0.02 -0.18 -0.04 2.39 2.27 3goyB1 GLN 1534 HE21 0.46 0.07 -0.02 -0.04 6.97 7.43 3goyB1 GLN 1534 HE22 0.18 -0.05 -0.16 -0.04 7.69 7.62 3goyB1 ASN 1535 H 0.07 0.40 -0.32 -0.55 8.53 8.13 3goyB1 ASN 1535 HA 0.14 0.03 0.38 -0.75 4.76 4.55 3goyB1 ASN 1535 HB2 0.02 0.01 0.07 -0.04 2.88 2.95 3goyB1 ASN 1535 HB3 -0.05 -0.04 0.12 -0.04 2.79 2.79 3goyB1 ASN 1535 HD21 0.01 -0.03 0.01 -0.04 7.03 6.98 3goyB1 ASN 1535 HD22 0.01 0.02 0.04 -0.04 7.74 7.78 3goyB1 PHE 1536 H -0.25 0.18 0.22 -0.55 8.34 7.94 3goyB1 PHE 1536 HA 0.01 0.21 0.84 -0.75 4.62 4.93 3goyB1 PHE 1536 HB2 0.00 -0.05 -0.18 -0.04 3.15 2.88 3goyB1 PHE 1536 HB3 0.00 0.26 -0.44 -0.04 3.06 2.85 3goyB1 PHE 1536 HD2 -0.01 0.06 -0.31 -0.04 7.28 6.98 3goyB1 PHE 1536 HE2 -0.01 -0.03 -0.12 -0.04 7.38 7.17 3goyB1 PHE 1536 HZ -0.01 -0.04 -0.06 -0.04 7.32 7.17 3goyB1 CYS 1537 H 0.17 0.46 0.29 -0.55 8.50 8.88 3goyB1 CYS 1537 HA -0.09 0.17 0.99 -0.75 4.58 4.90 3goyB1 CYS 1537 HB2 -0.00 -0.01 0.02 -0.04 2.97 2.94 3goyB1 CYS 1537 HB3 -0.04 0.03 -0.03 -0.04 2.97 2.89 3goyB1 VAL 1538 H 0.04 0.18 0.13 -0.55 8.24 8.04 3goyB1 VAL 1538 HA 0.11 0.29 1.15 -0.75 4.13 4.93 3goyB1 VAL 1538 HB 0.08 -0.03 0.13 -0.04 2.12 2.26 3goyB1 VAL 1538 HG13 0.08 0.01 -0.25 -0.04 0.97 0.76 3goyB1 VAL 1538 HG23 0.25 0.01 -0.19 -0.04 0.95 0.98 3goyB1 VAL 1539 H 0.06 0.62 0.26 -0.55 8.24 8.63 3goyB1 VAL 1539 HA 0.04 0.11 0.72 -0.75 4.13 4.25 3goyB1 VAL 1539 HB 0.05 -0.02 0.14 -0.04 2.12 2.25 3goyB1 VAL 1539 HG13 0.04 0.01 -0.14 -0.04 0.97 0.84 3goyB1 VAL 1539 HG23 0.02 0.01 -0.10 -0.04 0.95 0.84 3goyB1 GLU 1540 H 0.05 0.16 0.20 -0.55 8.60 8.45 3goyB1 GLU 1540 HA 0.08 0.10 0.81 -0.75 4.29 4.53 3goyB1 GLU 1540 HB2 0.05 -0.01 0.09 -0.04 2.09 2.17 3goyB1 GLU 1540 HB3 0.05 -0.03 0.13 -0.04 1.99 2.10 3goyB1 GLU 1540 HG2 0.07 0.12 -0.14 -0.04 2.34 2.35 3goyB1 GLU 1540 HG3 0.08 0.05 0.09 -0.04 2.34 2.52 3goyB1 LEU 1541 H 0.12 0.69 0.48 -0.55 8.37 9.11 3goyB1 LEU 1541 HA 0.12 0.02 0.59 -0.75 4.35 4.33 3goyB1 LEU 1541 HB2 0.22 0.06 0.05 -0.04 1.64 1.93 3goyB1 LEU 1541 HB3 0.27 -0.09 -0.07 -0.04 1.64 1.71 3goyB1 LEU 1541 HG 0.16 0.00 -0.06 -0.04 1.64 1.71 3goyB1 LEU 1541 HD13 0.08 -0.03 -0.22 -0.04 0.93 0.72 3goyB1 LEU 1541 HD23 0.15 -0.00 -0.08 -0.04 0.89 0.91 3goyB1 LEU 1542 H 0.08 0.07 0.13 -0.55 8.37 8.10 3goyB1 LEU 1542 HA -0.01 0.19 0.56 -0.75 4.35 4.34 3goyB1 LEU 1542 HB2 0.01 -0.01 0.09 -0.04 1.64 1.69 3goyB1 LEU 1542 HB3 -0.01 -0.07 0.00 -0.04 1.64 1.52 3goyB1 LEU 1542 HG -0.05 0.23 -0.11 -0.04 1.64 1.66 3goyB1 LEU 1542 HD13 -0.02 0.00 0.05 -0.04 0.93 0.92 3goyB1 LEU 1542 HD23 -0.01 -0.02 -0.00 -0.04 0.89 0.82 3goyB1 PRO 1543 HA -1.28 -0.06 0.50 -0.51 4.44 3.09 3goyB1 PRO 1543 HB2 -0.20 0.02 0.05 -0.04 2.28 2.11 3goyB1 PRO 1543 HB3 -0.36 0.03 0.10 -0.04 2.02 1.74 3goyB1 PRO 1543 HG2 -0.11 0.05 0.12 -0.04 2.03 2.05 3goyB1 PRO 1543 HG3 -0.20 0.08 0.12 -0.04 2.03 2.00 3goyB1 PRO 1543 HD2 -0.09 0.06 0.25 -0.04 3.68 3.86 3goyB1 PRO 1543 HD3 -0.05 0.36 0.34 -0.04 3.65 4.25 3goyB1 SER 1544 H -0.31 0.03 0.21 -0.55 8.46 7.84 3goyB1 SER 1544 HA -0.07 -0.01 0.32 -0.75 4.49 3.98 3goyB1 SER 1544 HB2 -0.07 0.21 0.47 -0.04 3.95 4.52 3goyB1 SER 1544 HB3 -0.05 -0.06 0.23 -0.04 3.93 4.01 3goyB1 ASP 1545 H -0.06 0.00 0.21 -0.55 8.40 8.01 3goyB1 ASP 1545 HA 0.02 0.28 0.82 -0.75 4.63 4.99 3goyB1 ASP 1545 HB2 0.07 0.34 0.10 -0.04 2.71 3.18 3goyB1 ASP 1545 HB3 0.09 -0.27 0.01 -0.04 2.70 2.49 3goyB1 PRO 1546 HA 0.05 0.12 0.47 -0.51 4.44 4.57 3goyB1 PRO 1546 HB2 0.05 0.08 0.02 -0.04 2.28 2.39 3goyB1 PRO 1546 HB3 0.04 0.10 0.12 -0.04 2.02 2.24 3goyB1 PRO 1546 HG2 0.05 -0.19 0.19 -0.04 2.03 2.03 3goyB1 PRO 1546 HG3 0.04 0.15 0.12 -0.04 2.03 2.29 3goyB1 PRO 1546 HD2 0.04 0.16 0.28 -0.04 3.68 4.11 3goyB1 PRO 1546 HD3 0.03 0.22 0.17 -0.04 3.65 4.02 3goyB1 GLU 1547 H 0.07 0.20 0.01 -0.55 8.60 8.32 3goyB1 GLU 1547 HA 0.04 0.10 0.34 -0.75 4.29 4.02 3goyB1 GLU 1547 HB2 0.09 0.00 0.12 -0.04 2.09 2.26 3goyB1 GLU 1547 HB3 0.10 0.02 -0.07 -0.04 1.99 2.00 3goyB1 GLU 1547 HG2 0.23 0.02 -0.03 -0.04 2.34 2.52 3goyB1 GLU 1547 HG3 0.16 0.02 0.03 -0.04 2.34 2.51 3goyB1 TYR 1548 H 0.15 0.01 -0.59 -0.55 8.29 7.31 3goyB1 TYR 1548 HA -0.08 0.08 0.36 -0.75 4.56 4.16 3goyB1 TYR 1548 HB2 -0.01 0.02 -0.08 -0.04 3.06 2.95 3goyB1 TYR 1548 HB3 -0.01 -0.02 0.14 -0.04 2.98 3.05 3goyB1 TYR 1548 HD2 -0.01 0.00 -0.49 -0.04 7.15 6.61 3goyB1 TYR 1548 HE2 -0.01 0.06 -0.06 -0.04 6.85 6.80 3goyB1 ASN 1549 H 0.18 0.67 0.08 -0.55 8.53 8.91 3goyB1 ASN 1549 HA 0.20 -0.00 0.36 -0.75 4.76 4.56 3goyB1 ASN 1549 HB2 0.09 0.13 0.20 -0.04 2.88 3.26 3goyB1 ASN 1549 HB3 0.06 0.04 0.01 -0.04 2.79 2.87 3goyB1 ASN 1549 HD21 0.04 0.01 -0.01 -0.04 7.03 7.03 3goyB1 ASN 1549 HD22 0.04 0.02 -0.04 -0.04 7.74 7.72 3goyB1 THR 1550 H 0.03 0.51 -0.31 -0.55 8.28 7.95 3goyB1 THR 1550 HA 0.02 0.02 0.32 -0.75 4.39 3.99 3goyB1 THR 1550 HB -0.01 0.10 0.09 -0.04 4.32 4.45 3goyB1 THR 1550 HG23 0.06 -0.01 -0.14 -0.04 1.22 1.10 3goyB1 VAL 1551 H -0.16 0.41 -0.10 -0.55 8.24 7.84 3goyB1 VAL 1551 HA -0.17 0.03 0.40 -0.75 4.13 3.64 3goyB1 VAL 1551 HB -0.39 0.05 0.11 -0.04 2.12 1.85 3goyB1 VAL 1551 HG13 -0.21 -0.02 -0.17 -0.04 0.97 0.53 3goyB1 VAL 1551 HG23 -0.69 0.05 0.03 -0.04 0.95 0.30 3goyB1 ALA 1552 H -0.21 0.64 -0.08 -0.55 8.40 8.20 3goyB1 ALA 1552 HA -0.08 -0.04 0.31 -0.75 4.34 3.78 3goyB1 ALA 1552 HB3 -0.03 0.01 0.05 -0.04 1.41 1.40 3goyB1 SER 1553 H 0.00 0.77 -0.22 -0.55 8.46 8.46 3goyB1 SER 1553 HA 0.02 -0.03 0.40 -0.75 4.49 4.13 3goyB1 SER 1553 HB2 0.02 0.15 0.24 -0.04 3.95 4.32 3goyB1 SER 1553 HB3 0.02 -0.07 0.03 -0.04 3.93 3.87 3goyB1 LYS 1554 H -0.00 0.46 0.03 -0.55 8.42 8.35 3goyB1 LYS 1554 HA 0.04 -0.02 0.28 -0.75 4.32 3.87 3goyB1 LYS 1554 HB2 -0.14 0.09 0.14 -0.04 1.87 1.92 3goyB1 LYS 1554 HB3 0.09 -0.02 0.03 -0.04 1.79 1.85 3goyB1 LYS 1554 HG2 0.08 -0.02 0.07 -0.04 1.46 1.55 3goyB1 LYS 1554 HG3 0.04 0.00 0.11 -0.04 1.46 1.57 3goyB1 LYS 1554 HD2 0.21 0.01 -0.00 -0.04 1.69 1.86 3goyB1 LYS 1554 HD3 0.17 -0.02 0.01 -0.04 1.68 1.80 3goyB1 LYS 1554 HE2 0.06 0.34 -0.07 -0.04 2.99 3.27 3goyB1 LYS 1554 HE3 0.27 -0.06 -0.12 -0.04 2.99 3.04 3goyB1 PHE 1555 H 0.09 0.63 -0.30 -0.55 8.34 8.21 3goyB1 PHE 1555 HA -0.44 -0.05 0.51 -0.75 4.62 3.89 3goyB1 PHE 1555 HB2 -0.15 0.00 -0.01 -0.04 3.15 2.95 3goyB1 PHE 1555 HB3 -0.17 0.09 0.10 -0.04 3.06 3.04 3goyB1 PHE 1555 HD2 -0.39 0.03 -0.11 -0.04 7.28 6.76 3goyB1 PHE 1555 HE2 -0.64 0.04 -0.16 -0.04 7.38 6.58 3goyB1 PHE 1555 HZ -2.02 -0.02 -0.17 -0.04 7.32 5.06 3goyB1 ASN 1556 H 0.08 0.84 0.09 -0.55 8.53 8.99 3goyB1 ASN 1556 HA -0.21 -0.08 -0.05 -0.75 4.76 3.66 3goyB1 ASN 1556 HB2 0.02 0.26 0.19 -0.04 2.88 3.31 3goyB1 ASN 1556 HB3 -0.01 -0.09 0.08 -0.04 2.79 2.72 3goyB1 ASN 1556 HD21 0.08 -0.02 0.06 -0.04 7.03 7.11 3goyB1 ASN 1556 HD22 0.05 -0.03 0.02 -0.04 7.74 7.73 3goyB1 GLN 1557 H -0.12 0.31 -1.13 -0.55 8.47 7.00 3goyB1 GLN 1557 HA -0.04 0.02 0.32 -0.75 4.36 3.91 3goyB1 GLN 1557 HB2 -0.02 0.07 0.02 -0.04 2.15 2.18 3goyB1 GLN 1557 HB3 -0.04 0.01 0.04 -0.04 2.02 1.99 3goyB1 GLN 1557 HG2 0.00 -0.04 0.08 -0.04 2.40 2.40 3goyB1 GLN 1557 HG3 0.00 -0.03 0.04 -0.04 2.39 2.36 3goyB1 GLN 1557 HE21 0.04 -0.02 -0.03 -0.04 6.97 6.92 3goyB1 GLN 1557 HE22 0.02 -0.01 -0.08 -0.04 7.69 7.59 3goyB1 THR 1558 H -0.29 0.22 -0.10 -0.55 8.28 7.57 3goyB1 THR 1558 HA -0.05 0.18 0.64 -0.75 4.39 4.41 3goyB1 THR 1558 HB -0.03 -0.00 0.15 -0.04 4.32 4.40 3goyB1 THR 1558 HG23 -0.05 0.03 -0.16 -0.04 1.22 1.00 3goyB1 CYS 1559 H -0.45 0.22 -0.02 -0.55 8.50 7.70 3goyB1 CYS 1559 HA -0.55 0.19 0.80 -0.75 4.58 4.26 3goyB1 CYS 1559 HB2 -1.96 0.10 -0.11 -0.04 2.97 0.95 3goyB1 CYS 1559 HB3 -0.95 -0.02 0.02 -0.04 2.97 1.98 3goyB1 SER 1560 H -0.22 0.22 -0.20 -0.55 8.46 7.71 3goyB1 SER 1560 HA -0.06 0.10 0.58 -0.75 4.49 4.35 3goyB1 SER 1560 HB2 -0.01 -0.02 0.01 -0.04 3.95 3.89 3goyB1 SER 1560 HB3 -0.04 0.18 0.17 -0.04 3.93 4.20 3goyB1 HIS 1561 H -0.44 0.08 -0.20 -0.55 8.41 7.31 3goyB1 HIS 1561 HA -0.10 0.11 0.43 -0.75 4.63 4.31 3goyB1 HIS 1561 HB2 -0.30 0.02 0.15 -0.04 3.26 3.09 3goyB1 HIS 1561 HB3 -0.15 -0.00 0.07 -0.04 3.20 3.08 3goyB1 HIS 1561 HD2 -1.08 0.00 -0.15 -0.04 6.97 5.70 3goyB1 HIS 1561 HE1 -0.02 0.27 0.13 -0.04 7.75 8.09 3goyB1 PHE 1562 H -0.03 0.28 -1.22 -0.55 8.34 6.81 3goyB1 PHE 1562 HA 0.09 0.10 0.92 -0.75 4.62 4.97 3goyB1 PHE 1562 HB2 -0.10 0.42 -0.01 -0.04 3.15 3.42 3goyB1 PHE 1562 HB3 0.20 -0.13 -0.14 -0.04 3.06 2.95 3goyB1 PHE 1562 HD2 -0.20 -0.13 -0.11 -0.04 7.28 6.80 3goyB1 PHE 1562 HE2 0.12 0.03 -0.10 -0.04 7.38 7.39 3goyB1 PHE 1562 HZ 0.17 0.03 -0.10 -0.04 7.32 7.38 3goyB1 ARG 1563 H 0.29 -0.23 0.23 -0.55 8.46 8.20 3goyB1 ARG 1563 HA 0.13 0.23 0.84 -0.75 4.34 4.79 3goyB1 ILE 1564 H 0.12 0.25 0.11 -0.55 8.25 8.19 3goyB1 ILE 1564 HA 0.09 0.05 0.65 -0.75 4.18 4.21 3goyB1 ILE 1564 HB 0.07 -0.00 0.16 -0.04 1.89 2.07 3goyB1 ILE 1564 HG12 -0.36 -0.01 -0.14 -0.04 1.49 0.94 3goyB1 ILE 1564 HG13 0.09 0.05 -0.09 -0.04 1.21 1.21 3goyB1 ILE 1564 HG23 -0.06 0.01 -0.27 -0.04 0.93 0.57 3goyB1 ILE 1564 HD13 -0.07 -0.01 -0.03 -0.04 0.88 0.73 3goyB1 GLU 1565 H 0.06 0.20 0.39 -0.55 8.60 8.71 3goyB1 GLU 1565 HA 0.05 0.03 0.49 -0.75 4.29 4.10 3goyB1 GLU 1565 HB2 0.00 0.02 0.05 -0.04 2.09 2.13 3goyB1 GLU 1565 HB3 0.02 -0.03 -0.02 -0.04 1.99 1.92 3goyB1 GLU 1565 HG2 0.03 -0.00 -0.02 -0.04 2.34 2.31 3goyB1 GLU 1565 HG3 0.02 -0.00 -0.05 -0.04 2.34 2.27 3goyB1 LYS 1566 H 0.01 0.36 0.25 -0.55 8.42 8.48 3goyB1 LYS 1566 HA 0.09 0.22 0.75 -0.75 4.32 4.62 3goyB1 LYS 1566 HB2 0.05 -0.01 0.05 -0.04 1.87 1.92 3goyB1 LYS 1566 HB3 0.05 0.08 -0.09 -0.04 1.79 1.79 3goyB1 LYS 1566 HG2 0.02 -0.05 -0.05 -0.04 1.46 1.33 3goyB1 LYS 1566 HG3 0.02 -0.02 -0.09 -0.04 1.46 1.32 3goyB1 LYS 1566 HD2 0.04 0.01 -0.11 -0.04 1.69 1.58 3goyB1 LYS 1566 HD3 0.03 0.02 -0.07 -0.04 1.68 1.61 3goyB1 LYS 1566 HE2 0.03 -0.01 -0.07 -0.04 2.99 2.90 3goyB1 LYS 1566 HE3 0.03 -0.01 -0.10 -0.04 2.99 2.87 3goyB1 ILE 1567 H 0.10 0.28 0.20 -0.55 8.25 8.27 3goyB1 ILE 1567 HA -0.04 0.36 1.01 -0.75 4.18 4.76 3goyB1 ILE 1567 HB -0.21 -0.03 0.08 -0.04 1.89 1.69 3goyB1 ILE 1567 HG12 -0.23 0.05 0.00 -0.04 1.49 1.27 3goyB1 ILE 1567 HG13 -0.20 -0.02 -0.42 -0.04 1.21 0.52 3goyB1 ILE 1567 HG23 -0.16 -0.01 -0.19 -0.04 0.93 0.53 3goyB1 ILE 1567 HD13 -0.75 -0.01 -0.09 -0.04 0.88 -0.01 3goyB1 GLU 1568 H 0.06 0.64 0.32 -0.55 8.60 9.07 3goyB1 GLU 1568 HA 0.10 0.15 1.22 -0.75 4.29 5.00 3goyB1 GLU 1568 HB2 0.05 -0.03 0.02 -0.04 2.09 2.09 3goyB1 GLU 1568 HB3 0.07 0.08 -0.20 -0.04 1.99 1.90 3goyB1 GLU 1568 HG2 0.06 0.00 -0.33 -0.04 2.34 2.03 3goyB1 GLU 1568 HG3 0.06 -0.08 -0.50 -0.04 2.34 1.77 3goyB1 ARG 1569 H 0.13 0.40 0.33 -0.55 8.46 8.76 3goyB1 ARG 1569 HA 0.04 0.35 1.11 -0.75 4.34 5.08 3goyB1 ARG 1569 HB2 0.18 -0.09 0.11 -0.04 1.90 2.06 3goyB1 ARG 1569 HB3 0.06 -0.06 0.15 -0.04 1.80 1.90 3goyB1 ARG 1569 HG2 -0.07 -0.03 -0.29 -0.04 1.67 1.24 3goyB1 ARG 1569 HG3 -0.26 0.22 0.14 -0.04 1.67 1.73 3goyB1 ARG 1569 HD2 -0.16 0.01 -0.04 -0.04 3.22 2.98 3goyB1 ARG 1569 HD3 -0.01 -0.06 -0.02 -0.04 3.22 3.10 3goyB1 ILE 1570 H -0.08 0.70 0.30 -0.55 8.25 8.62 3goyB1 ILE 1570 HA 0.05 0.13 1.08 -0.75 4.18 4.68 3goyB1 ILE 1570 HB -0.16 0.33 0.11 -0.04 1.89 2.13 3goyB1 ILE 1570 HG12 0.05 -0.05 -0.15 -0.04 1.49 1.30 3goyB1 ILE 1570 HG13 0.05 -0.06 -0.37 -0.04 1.21 0.79 3goyB1 ILE 1570 HG23 -0.16 -0.04 -0.17 -0.04 0.93 0.51 3goyB1 ILE 1570 HD13 0.14 0.01 -0.14 -0.04 0.88 0.85 3goyB1 GLN 1571 H 0.10 0.55 0.26 -0.55 8.47 8.83 3goyB1 GLN 1571 HA 0.08 0.13 0.85 -0.75 4.36 4.67 3goyB1 GLN 1571 HB2 0.04 -0.06 0.27 -0.04 2.15 2.36 3goyB1 GLN 1571 HB3 -0.02 -0.01 0.04 -0.04 2.02 1.99 3goyB1 GLN 1571 HG2 -0.02 0.02 -0.45 -0.04 2.40 1.91 3goyB1 GLN 1571 HG3 0.03 0.09 -0.04 -0.04 2.39 2.42 3goyB1 GLN 1571 HE21 -0.04 -0.01 -0.03 -0.04 6.97 6.84 3goyB1 GLN 1571 HE22 -0.04 0.00 -0.02 -0.04 7.69 7.60 3goyB1 ASN 1572 H 0.36 0.26 0.03 -0.55 8.53 8.63 3goyB1 ASN 1572 HA 0.18 0.33 1.15 -0.75 4.76 5.66 3goyB1 ASN 1572 HB2 0.13 0.13 -0.01 -0.04 2.88 3.10 3goyB1 ASN 1572 HB3 0.21 -0.02 0.20 -0.04 2.79 3.14 3goyB1 ASN 1572 HD21 0.09 -0.10 0.19 -0.04 7.03 7.17 3goyB1 ASN 1572 HD22 -0.00 0.28 0.19 -0.04 7.74 8.17 3goyB1 PRO 1573 HA 0.14 0.01 0.34 -0.51 4.44 4.42 3goyB1 PRO 1573 HB2 0.06 0.07 0.02 -0.04 2.28 2.39 3goyB1 PRO 1573 HB3 0.05 0.02 0.09 -0.04 2.02 2.14 3goyB1 PRO 1573 HG2 0.03 0.06 0.04 -0.04 2.03 2.12 3goyB1 PRO 1573 HG3 0.01 0.01 0.01 -0.04 2.03 2.02 3goyB1 PRO 1573 HD2 0.09 0.27 0.21 -0.04 3.68 4.21 3goyB1 PRO 1573 HD3 0.07 0.10 -0.41 -0.04 3.65 3.37 3goyB1 ASP 1574 H 0.12 0.21 -0.34 -0.55 8.40 7.85 3goyB1 ASP 1574 HA 0.05 0.10 0.69 -0.75 4.63 4.71 3goyB1 ASP 1574 HB2 0.09 0.04 0.01 -0.04 2.71 2.81 3goyB1 ASP 1574 HB3 0.05 0.08 -0.07 -0.04 2.70 2.73 3goyB1 LEU 1575 H 0.20 0.23 0.03 -0.55 8.37 8.29 3goyB1 LEU 1575 HA 0.19 0.12 0.63 -0.75 4.35 4.54 3goyB1 LEU 1575 HB2 0.35 0.05 0.22 -0.04 1.64 2.21 3goyB1 LEU 1575 HB3 0.50 -0.03 -0.00 -0.04 1.64 2.07 3goyB1 LEU 1575 HG 0.11 0.06 0.07 -0.04 1.64 1.83 3goyB1 LEU 1575 HD13 -0.13 0.00 -0.17 -0.04 0.93 0.59 3goyB1 LEU 1575 HD23 0.28 0.02 0.05 -0.04 0.89 1.20 3goyB1 TRP 1576 H 0.33 0.50 -0.04 -0.55 7.97 8.21 3goyB1 TRP 1576 HA -0.42 0.07 0.38 -0.75 4.62 3.89 3goyB1 TRP 1576 HB2 -0.40 0.02 -0.01 -0.04 3.23 2.80 3goyB1 TRP 1576 HB3 -0.14 0.06 -0.00 -0.04 3.23 3.10 3goyB1 TRP 1576 HD1 -0.10 0.02 -0.13 -0.04 7.22 6.96 3goyB1 TRP 1576 HE1 -0.09 -0.01 -0.04 -0.04 10.20 10.03 3goyB1 TRP 1576 HE3 -2.17 0.02 -0.03 -0.04 7.59 5.38 3goyB1 TRP 1576 HZ2 -0.06 -0.01 -0.03 -0.04 7.44 7.31 3goyB1 TRP 1576 HZ3 -0.24 -0.00 -0.02 -0.04 7.13 6.83 3goyB1 TRP 1576 HH2 -0.04 -0.01 -0.02 -0.04 7.19 7.08 3goyB1 ASN 1577 H 0.09 0.29 -0.41 -0.55 8.53 7.95 3goyB1 ASN 1577 HA -0.12 0.01 0.46 -0.75 4.76 4.36 3goyB1 ASN 1577 HB2 -0.02 0.11 0.20 -0.04 2.88 3.13 3goyB1 ASN 1577 HB3 -0.06 -0.04 0.01 -0.04 2.79 2.66 3goyB1 ASN 1577 HD21 0.04 -0.07 0.03 -0.04 7.03 6.99 3goyB1 ASN 1577 HD22 0.01 -0.02 0.05 -0.04 7.74 7.74 3goyB1 SER 1578 H -0.13 0.57 -0.02 -0.55 8.46 8.34 3goyB1 SER 1578 HA -0.29 -0.03 0.43 -0.75 4.49 3.85 3goyB1 SER 1578 HB2 -0.54 0.11 0.17 -0.04 3.95 3.66 3goyB1 SER 1578 HB3 -1.45 -0.05 0.08 -0.04 3.93 2.47 3goyB1 TYR 1579 H -0.02 0.49 -0.40 -0.55 8.29 7.81 3goyB1 TYR 1579 HA -0.08 0.26 0.60 -0.75 4.56 4.58 3goyB1 TYR 1579 HB2 -0.01 0.09 -0.04 -0.04 3.06 3.06 3goyB1 TYR 1579 HB3 -0.37 0.05 0.10 -0.04 2.98 2.72 3goyB1 TYR 1579 HD2 -0.57 0.10 -0.18 -0.04 7.15 6.46 3goyB1 TYR 1579 HE2 -0.29 0.02 -0.18 -0.04 6.85 6.36 3goyB1 GLN 1580 H -0.41 0.55 -0.07 -0.55 8.47 7.99 3goyB1 GLN 1580 HA -0.69 -0.02 0.39 -0.75 4.36 3.28 3goyB1 GLN 1580 HB2 -0.37 0.07 0.24 -0.04 2.15 2.05 3goyB1 GLN 1580 HB3 -0.33 -0.08 0.01 -0.04 2.02 1.57 3goyB1 GLN 1580 HG2 -1.43 0.34 0.14 -0.04 2.40 1.42 3goyB1 GLN 1580 HG3 -0.72 -0.09 -0.00 -0.04 2.39 1.54 3goyB1 GLN 1580 HE21 -0.51 -0.03 -0.03 -0.04 6.97 6.35 3goyB1 GLN 1580 HE22 -2.52 0.00 -0.02 -0.04 7.69 5.11 3goyB1 ALA 1581 H -0.24 0.72 -0.02 -0.55 8.40 8.32 3goyB1 ALA 1581 HA -0.16 -0.03 0.50 -0.75 4.34 3.90 3goyB1 ALA 1581 HB3 -0.14 0.03 0.07 -0.04 1.41 1.33 3goyB1 LYS 1582 H -0.19 0.45 -0.30 -0.55 8.42 7.82 3goyB1 LYS 1582 HA -0.11 -0.04 0.37 -0.75 4.32 3.79 3goyB1 LYS 1582 HB2 -0.05 0.17 0.24 -0.04 1.87 2.19 3goyB1 LYS 1582 HB3 -0.17 0.20 0.19 -0.04 1.79 1.97 3goyB1 LYS 1582 HG2 0.04 0.05 -0.04 -0.04 1.46 1.47 3goyB1 LYS 1582 HG3 -0.05 -0.08 -0.04 -0.04 1.46 1.25 3goyB1 LYS 1582 HD2 -0.04 -0.05 0.04 -0.04 1.69 1.59 3goyB1 LYS 1582 HD3 0.04 0.00 0.00 -0.04 1.68 1.69 3goyB1 LYS 1582 HE2 0.05 -0.05 -0.07 -0.04 2.99 2.88 3goyB1 LYS 1582 HE3 -0.03 0.02 -0.01 -0.04 2.99 2.93 3goyB1 LYS 1583 H -0.40 0.46 -0.25 -0.55 8.42 7.67 3goyB1 LYS 1583 HA -0.23 0.00 0.40 -0.75 4.32 3.73 3goyB1 LYS 1583 HB2 -0.67 0.06 0.06 -0.04 1.87 1.27 3goyB1 LYS 1583 HB3 -0.43 0.12 0.16 -0.04 1.79 1.60 3goyB1 LYS 1583 HG2 -0.20 -0.02 -0.22 -0.04 1.46 0.98 3goyB1 LYS 1583 HG3 -0.22 -0.07 -0.01 -0.04 1.46 1.12 3goyB1 LYS 1583 HD2 -0.33 0.00 -0.06 -0.04 1.69 1.26 3goyB1 LYS 1583 HD3 -0.28 0.02 -0.04 -0.04 1.68 1.34 3goyB1 LYS 1583 HE2 -0.11 -0.07 -0.03 -0.04 2.99 2.73 3goyB1 LYS 1583 HE3 -0.09 -0.01 -0.04 -0.04 2.99 2.81 3goyB1 LYS 1584 H -0.21 0.67 0.01 -0.55 8.42 8.33 3goyB1 LYS 1584 HA -0.12 -0.00 0.42 -0.75 4.32 3.87 3goyB1 LYS 1584 HB2 -0.13 0.14 0.20 -0.04 1.87 2.04 3goyB1 LYS 1584 HB3 -0.09 -0.05 0.01 -0.04 1.79 1.62 3goyB1 LYS 1584 HG2 -0.11 -0.05 0.04 -0.04 1.46 1.30 3goyB1 LYS 1584 HG3 -0.16 0.16 0.06 -0.04 1.46 1.47 3goyB1 LYS 1584 HD2 -0.11 -0.00 -0.03 -0.04 1.69 1.51 3goyB1 LYS 1584 HD3 -0.08 -0.02 -0.01 -0.04 1.68 1.53 3goyB1 LYS 1584 HE2 -0.06 -0.03 -0.02 -0.04 2.99 2.84 3goyB1 LYS 1584 HE3 -0.08 -0.01 -0.02 -0.04 2.99 2.84 3goyB1 THR 1585 H -0.12 0.53 -0.23 -0.55 8.28 7.92 3goyB1 THR 1585 HA -0.07 0.04 0.43 -0.75 4.39 4.04 3goyB1 THR 1585 HB -0.06 -0.06 0.10 -0.04 4.32 4.26 3goyB1 THR 1585 HG23 -0.08 0.09 0.03 -0.04 1.22 1.22 3goyB1 MET 1586 H -0.10 0.38 -0.28 -0.55 8.47 7.91 3goyB1 MET 1586 HA -0.06 0.06 0.78 -0.75 4.52 4.55 3goyB1 MET 1586 HB2 -0.08 0.22 0.17 -0.04 2.15 2.42 3goyB1 MET 1586 HB3 -0.08 0.02 0.08 -0.04 2.03 2.01 3goyB1 MET 1586 HG2 -0.03 -0.10 0.05 -0.04 2.63 2.50 3goyB1 MET 1586 HG3 -0.03 0.03 0.06 -0.04 2.56 2.57 3goyB1 MET 1586 HE3 -0.01 0.05 -0.03 -0.04 2.10 2.07 3goyB1 ASP 1587 H -0.09 0.79 0.05 -0.55 8.40 8.60 3goyB1 ASP 1587 HA -0.06 0.04 0.37 -0.75 4.63 4.23 3goyB1 ASP 1587 HB2 -0.08 0.12 0.19 -0.04 2.71 2.89 3goyB1 ASP 1587 HB3 -0.06 -0.05 0.05 -0.04 2.70 2.59 3goyB1 ALA 1588 H -0.06 0.12 -0.74 -0.55 8.40 7.18 3goyB1 ALA 1588 HA -0.04 0.08 0.71 -0.75 4.34 4.34 3goyB1 ALA 1588 HB3 -0.05 0.02 0.07 -0.04 1.41 1.41 3goyB1 LYS 1589 H -0.05 0.21 -0.18 -0.55 8.42 7.85 3goyB1 LYS 1589 HA -0.04 0.02 0.31 -0.75 4.32 3.85 3goyB1 LYS 1589 HB2 -0.05 0.08 0.20 -0.04 1.87 2.07 3goyB1 LYS 1589 HB3 -0.04 0.02 0.26 -0.04 1.79 1.98 3goyB1 LYS 1589 HG2 -0.05 -0.03 -0.11 -0.04 1.46 1.23 3goyB1 LYS 1589 HG3 -0.05 -0.05 0.06 -0.04 1.46 1.38 3goyB1 LYS 1589 HD2 -0.05 -0.01 -0.01 -0.04 1.69 1.58 3goyB1 LYS 1589 HD3 -0.05 -0.01 0.02 -0.04 1.68 1.61 3goyB1 LYS 1589 HE2 -0.04 0.02 0.07 -0.04 2.99 3.01 3goyB1 LYS 1589 HE3 -0.03 -0.04 -0.04 -0.04 2.99 2.83 3goyB1 ASN 1590 H -0.04 0.63 -0.00 -0.55 8.53 8.57 3goyB1 ASN 1590 HA -0.04 0.15 0.64 -0.75 4.76 4.75 3goyB1 ASN 1590 HB2 -0.03 0.09 0.05 -0.04 2.88 2.95 3goyB1 ASN 1590 HB3 -0.03 -0.10 0.10 -0.04 2.79 2.72 3goyB1 ASN 1590 HD21 -0.01 0.02 0.04 -0.04 7.03 7.04 3goyB1 ASN 1590 HD22 -0.02 -0.04 -0.02 -0.04 7.74 7.62 3goyB1 GLY 1591 H -0.03 0.30 -0.41 -0.55 8.43 7.75 3goyB1 GLY 1591 HA2 -0.03 0.08 0.26 -0.51 4.01 3.82 3goyB1 GLY 1591 HA3 -0.02 -0.10 0.36 -0.51 4.01 3.74 3goyB1 GLN 1592 H -0.02 0.00 0.17 -0.55 8.47 8.08 3goyB1 GLN 1592 HA -0.02 0.08 0.32 -0.75 4.36 3.99 3goyB1 GLN 1592 HB2 -0.01 -0.00 -0.01 -0.04 2.15 2.08 3goyB1 GLN 1592 HB3 -0.01 -0.02 0.12 -0.04 2.02 2.07 3goyB1 GLN 1592 HG2 -0.01 -0.01 0.06 -0.04 2.40 2.40 3goyB1 GLN 1592 HG3 -0.02 0.00 0.21 -0.04 2.39 2.54 3goyB1 GLN 1592 HE21 -0.02 0.01 -0.01 -0.04 6.97 6.90 3goyB1 GLN 1592 HE22 -0.02 -0.02 0.03 -0.04 7.69 7.64 3goyB1 THR 1593 H -0.02 0.54 -0.41 -0.55 8.28 7.84 3goyB1 THR 1593 HA -0.02 -0.08 0.19 -0.75 4.39 3.73 3goyB1 THR 1593 HB -0.02 0.03 -0.04 -0.04 4.32 4.25 3goyB1 THR 1593 HG23 -0.01 -0.06 -0.35 -0.04 1.22 0.75 3goyB1 MET 1594 H -0.00 0.12 0.09 -0.55 8.47 8.13 3goyB1 MET 1594 HA -0.02 0.12 0.86 -0.75 4.52 4.73 3goyB1 MET 1594 HB2 0.01 -0.01 0.22 -0.04 2.15 2.33 3goyB1 MET 1594 HB3 -0.01 0.04 0.11 -0.04 2.03 2.13 3goyB1 MET 1594 HG2 0.00 -0.01 0.05 -0.04 2.63 2.63 3goyB1 MET 1594 HG3 0.01 -0.03 0.05 -0.04 2.56 2.55 3goyB1 MET 1594 HE3 0.00 -0.01 0.00 -0.04 2.10 2.05 3goyB1 ASN 1595 H -0.04 0.29 -0.02 -0.55 8.53 8.22 3goyB1 ASN 1595 HA -0.02 -0.03 0.31 -0.75 4.76 4.27 3goyB1 ASN 1595 HB2 -0.07 0.02 0.04 -0.04 2.88 2.83 3goyB1 ASN 1595 HB3 -0.05 -0.01 -0.05 -0.04 2.79 2.64 3goyB1 ASN 1595 HD21 -0.05 0.15 -0.41 -0.04 7.03 6.68 3goyB1 ASN 1595 HD22 -0.07 -0.00 -0.17 -0.04 7.74 7.46 3goyB1 GLU 1596 H -0.05 0.05 -0.12 -0.55 8.60 7.93 3goyB1 GLU 1596 HA -0.07 0.24 0.70 -0.75 4.29 4.41 3goyB1 GLU 1596 HB2 -0.05 -0.05 0.04 -0.04 2.09 1.98 3goyB1 GLU 1596 HB3 -0.03 -0.02 -0.05 -0.04 1.99 1.85 3goyB1 GLU 1596 HG2 -0.01 0.08 -0.06 -0.04 2.34 2.31 3goyB1 GLU 1596 HG3 0.06 0.01 -0.15 -0.04 2.34 2.22 3goyB1 LYS 1597 H -0.17 0.81 0.48 -0.55 8.42 8.99 3goyB1 LYS 1597 HA -0.11 0.12 0.53 -0.75 4.32 4.12 3goyB1 LYS 1597 HB2 -0.37 -0.04 0.02 -0.04 1.87 1.45 3goyB1 LYS 1597 HB3 -0.21 -0.00 -0.01 -0.04 1.79 1.52 3goyB1 LYS 1597 HG2 -0.12 0.11 0.05 -0.04 1.46 1.46 3goyB1 LYS 1597 HG3 -0.24 0.02 -0.30 -0.04 1.46 0.89 3goyB1 LYS 1597 HD2 -0.75 -0.06 -0.11 -0.04 1.69 0.72 3goyB1 LYS 1597 HD3 -0.15 -0.01 -0.05 -0.04 1.68 1.43 3goyB1 LYS 1597 HE2 -0.06 0.06 -0.08 -0.04 2.99 2.87 3goyB1 LYS 1597 HE3 0.03 -0.03 -0.07 -0.04 2.99 2.87 3goyB1 GLN 1598 H -0.11 0.18 0.09 -0.55 8.47 8.08 3goyB1 GLN 1598 HA -0.32 0.47 1.19 -0.75 4.36 4.95 3goyB1 GLN 1598 HB2 -0.18 -0.04 0.13 -0.04 2.15 2.02 3goyB1 GLN 1598 HB3 -0.99 -0.00 -0.05 -0.04 2.02 0.94 3goyB1 GLN 1598 HG2 -0.31 0.01 -0.14 -0.04 2.40 1.91 3goyB1 GLN 1598 HG3 -0.16 -0.03 -0.23 -0.04 2.39 1.93 3goyB1 GLN 1598 HE21 0.04 -0.01 -0.07 -0.04 6.97 6.88 3goyB1 GLN 1598 HE22 0.00 0.00 -0.10 -0.04 7.69 7.55 3goyB1 LEU 1599 H -0.29 0.50 0.20 -0.55 8.37 8.24 3goyB1 LEU 1599 HA -0.01 0.25 0.80 -0.75 4.35 4.64 3goyB1 LEU 1599 HB2 -0.17 -0.03 -0.15 -0.04 1.64 1.24 3goyB1 LEU 1599 HB3 0.12 0.05 -0.21 -0.04 1.64 1.56 3goyB1 LEU 1599 HG -0.24 -0.09 -0.47 -0.04 1.64 0.80 3goyB1 LEU 1599 HD13 -0.30 -0.01 -0.22 -0.04 0.93 0.36 3goyB1 LEU 1599 HD23 -0.00 0.04 -0.31 -0.04 0.89 0.57 3goyB1 PHE 1600 H 0.32 0.66 0.21 -0.55 8.34 8.97 3goyB1 PHE 1600 HA 0.36 0.30 0.93 -0.75 4.62 5.45 3goyB1 PHE 1600 HB2 0.14 -0.01 -0.09 -0.04 3.15 3.15 3goyB1 PHE 1600 HB3 0.18 -0.01 -0.08 -0.04 3.06 3.11 3goyB1 PHE 1600 HD2 0.16 0.10 -0.26 -0.04 7.28 7.23 3goyB1 PHE 1600 HE2 -0.09 0.04 -0.11 -0.04 7.38 7.18 3goyB1 PHE 1600 HZ -0.39 -0.04 -0.33 -0.04 7.32 6.52 3goyB1 HIS 1601 H 0.52 0.62 0.29 -0.55 8.41 9.30 3goyB1 HIS 1601 HA 0.15 0.11 0.79 -0.75 4.63 4.93 3goyB1 HIS 1601 HB2 0.17 0.06 -0.16 -0.04 3.26 3.28 3goyB1 HIS 1601 HB3 0.35 -0.07 0.01 -0.04 3.20 3.44 3goyB1 HIS 1601 HD2 0.41 -0.13 -0.37 -0.04 6.97 6.83 3goyB1 HIS 1601 HE1 -0.18 -0.06 0.00 -0.04 7.75 7.48 3goyB1 GLY 1602 H -0.27 0.20 0.17 -0.55 8.43 7.98 3goyB1 GLY 1602 HA2 0.18 0.21 1.20 -0.51 4.01 5.09 3goyB1 GLY 1602 HA3 0.09 0.14 0.37 -0.51 4.01 4.11 3goyB1 THR 1603 H 0.22 0.25 0.20 -0.55 8.28 8.40 3goyB1 THR 1603 HA 0.12 0.38 0.82 -0.75 4.39 4.95 3goyB1 THR 1603 HB 0.17 -0.17 0.20 -0.04 4.32 4.49 3goyB1 THR 1603 HG23 0.39 0.00 -0.10 -0.04 1.22 1.47 3goyB1 ASP 1604 H 0.10 0.09 0.22 -0.55 8.40 8.26 3goyB1 ASP 1604 HA 0.14 0.30 0.73 -0.75 4.63 5.04 3goyB1 ASP 1604 HB2 0.04 -0.05 0.15 -0.04 2.71 2.81 3goyB1 ASP 1604 HB3 0.05 0.15 0.15 -0.04 2.70 3.02 3goyB1 ALA 1605 H 0.06 0.25 0.15 -0.55 8.40 8.30 3goyB1 ALA 1605 HA -0.74 0.11 0.36 -0.75 4.34 3.32 3goyB1 ALA 1605 HB3 -0.05 0.03 0.08 -0.04 1.41 1.43 3goyB1 GLY 1606 H -0.02 0.08 -0.22 -0.55 8.43 7.73 3goyB1 GLY 1606 HA2 -0.01 0.08 0.32 -0.51 4.01 3.89 3goyB1 GLY 1606 HA3 -0.00 0.05 0.25 -0.51 4.01 3.80 3goyB1 SER 1607 H 0.01 0.31 -0.51 -0.55 8.46 7.73 3goyB1 SER 1607 HA 0.03 0.08 0.48 -0.75 4.49 4.32 3goyB1 SER 1607 HB2 0.11 0.17 0.03 -0.04 3.95 4.22 3goyB1 SER 1607 HB3 0.10 -0.01 0.03 -0.04 3.93 4.00 3goyB1 VAL 1608 H -0.01 0.37 -0.29 -0.55 8.24 7.76 3goyB1 VAL 1608 HA 0.21 -0.01 0.20 -0.75 4.13 3.77 3goyB1 VAL 1608 HB -0.09 0.27 0.16 -0.04 2.12 2.42 3goyB1 VAL 1608 HG13 0.02 -0.02 -0.19 -0.04 0.97 0.74 3goyB1 VAL 1608 HG23 -0.14 0.01 -0.06 -0.04 0.95 0.73 3goyB1 PRO 1609 HA 0.03 0.04 0.35 -0.51 4.44 4.36 3goyB1 PRO 1609 HB2 0.06 0.03 0.02 -0.04 2.28 2.35 3goyB1 PRO 1609 HB3 0.09 0.02 0.04 -0.04 2.02 2.13 3goyB1 PRO 1609 HG2 0.03 0.07 0.03 -0.04 2.03 2.11 3goyB1 PRO 1609 HG3 0.04 0.01 0.03 -0.04 2.03 2.07 3goyB1 PRO 1609 HD2 0.02 0.26 -0.42 -0.04 3.68 3.50 3goyB1 PRO 1609 HD3 -0.01 0.23 0.10 -0.04 3.65 3.92 3goyB1 HIS 1610 H 0.10 0.24 -0.23 -0.55 8.41 7.97 3goyB1 HIS 1610 HA -0.06 0.02 0.44 -0.75 4.63 4.27 3goyB1 HIS 1610 HB2 -0.03 -0.00 0.11 -0.04 3.26 3.30 3goyB1 HIS 1610 HB3 -0.06 0.22 0.13 -0.04 3.20 3.46 3goyB1 HIS 1610 HD2 -0.11 -0.04 -0.19 -0.04 6.97 6.59 3goyB1 HIS 1610 HE1 -0.03 0.04 -0.03 -0.04 7.75 7.68 3goyB1 VAL 1611 H -0.05 0.54 -0.23 -0.55 8.24 7.95 3goyB1 VAL 1611 HA -0.45 -0.18 0.38 -0.75 4.13 3.13 3goyB1 VAL 1611 HB -0.18 0.14 0.09 -0.04 2.12 2.13 3goyB1 VAL 1611 HG13 -1.30 -0.01 -0.20 -0.04 0.97 -0.58 3goyB1 VAL 1611 HG23 -0.21 0.01 -0.07 -0.04 0.95 0.64 3goyB1 ASN 1612 H -0.29 0.55 -0.05 -0.55 8.53 8.20 3goyB1 ASN 1612 HA -0.50 0.04 0.37 -0.75 4.76 3.92 3goyB1 ASN 1612 HB2 -1.02 0.04 0.03 -0.04 2.88 1.88 3goyB1 ASN 1612 HB3 -1.04 -0.06 -0.08 -0.04 2.79 1.57 3goyB1 ASN 1612 HD21 0.05 -0.07 -0.19 -0.04 7.03 6.78 3goyB1 ASN 1612 HD22 0.03 -0.03 -0.14 -0.04 7.74 7.56 3goyB1 ARG 1613 H -0.49 0.41 -0.15 -0.55 8.46 7.68 3goyB1 ARG 1613 HA -0.20 0.16 0.57 -0.75 4.34 4.13 3goyB1 ARG 1613 HB2 0.08 -0.08 0.05 -0.04 1.90 1.91 3goyB1 ARG 1613 HB3 -0.18 0.03 0.17 -0.04 1.80 1.79 3goyB1 ARG 1613 HG2 -0.05 -0.07 -0.05 -0.04 1.67 1.46 3goyB1 ARG 1613 HG3 -0.08 0.06 -0.32 -0.04 1.67 1.28 3goyB1 ARG 1613 HD2 0.05 -0.07 -0.09 -0.04 3.22 3.07 3goyB1 ARG 1613 HD3 0.09 0.08 -0.15 -0.04 3.22 3.20 3goyB1 ASN 1614 H -0.44 0.85 0.11 -0.55 8.53 8.50 3goyB1 ASN 1614 HA -0.19 0.15 0.43 -0.75 4.76 4.39 3goyB1 ASN 1614 HB2 -1.04 0.05 0.06 -0.04 2.88 1.91 3goyB1 ASN 1614 HB3 -0.34 -0.06 -0.03 -0.04 2.79 2.31 3goyB1 ASN 1614 HD21 -0.15 -0.05 -0.01 -0.04 7.03 6.78 3goyB1 ASN 1614 HD22 -0.90 0.01 0.09 -0.04 7.74 6.90 3goyB1 GLY 1615 H -0.48 0.16 0.18 -0.55 8.43 7.74 3goyB1 GLY 1615 HA2 -0.89 -0.05 0.35 -0.51 4.01 2.91 3goyB1 GLY 1615 HA3 -0.39 0.08 0.24 -0.51 4.01 3.42 3goyB1 PHE 1616 H -0.44 -0.03 -0.04 -0.55 8.34 7.29 3goyB1 PHE 1616 HA -0.05 -0.03 0.26 -0.75 4.62 4.04 3goyB1 PHE 1616 HB2 -0.04 0.21 0.13 -0.04 3.15 3.42 3goyB1 PHE 1616 HB3 -0.07 -0.04 0.01 -0.04 3.06 2.91 3goyB1 PHE 1616 HD2 -0.15 0.09 -0.19 -0.04 7.28 6.98 3goyB1 PHE 1616 HE2 -0.35 -0.04 -0.23 -0.04 7.38 6.73 3goyB1 PHE 1616 HZ -0.24 -0.04 -0.18 -0.04 7.32 6.83 3goyB1 ASN 1617 H 0.08 -0.06 -0.11 -0.55 8.53 7.89 3goyB1 ASN 1617 HA -0.03 0.16 0.59 -0.75 4.76 4.72 3goyB1 ASN 1617 HB2 0.16 -0.09 -0.02 -0.04 2.88 2.89 3goyB1 ASN 1617 HB3 0.04 0.04 -0.05 -0.04 2.79 2.79 3goyB1 ASN 1617 HD21 -0.07 0.02 0.00 -0.04 7.03 6.95 3goyB1 ASN 1617 HD22 0.00 -0.05 -0.02 -0.04 7.74 7.64 3goyB1 ARG 1618 H 0.02 0.07 0.02 -0.55 8.46 8.01 3goyB1 ARG 1618 HA 0.04 0.17 0.15 -0.75 4.34 3.94 3goyB1 ARG 1618 HB2 0.03 -0.04 0.06 -0.04 1.90 1.92 3goyB1 ARG 1618 HB3 0.04 0.05 0.06 -0.04 1.80 1.91 3goyB1 ALA 1627 HA 0.00 -0.05 0.17 -0.75 4.34 3.71 3goyB1 ALA 1627 HB3 -0.19 -0.00 0.02 -0.04 1.41 1.19 3goyB1 TYR 1628 H 0.46 0.24 0.00 -0.55 8.29 8.44 3goyB1 TYR 1628 HA 0.09 0.18 0.52 -0.75 4.56 4.59 3goyB1 TYR 1628 HB2 -0.02 0.01 -0.20 -0.04 3.06 2.81 3goyB1 TYR 1628 HB3 0.01 -0.05 -0.14 -0.04 2.98 2.76 3goyB1 TYR 1628 HD2 0.18 0.12 -0.07 -0.04 7.15 7.33 3goyB1 TYR 1628 HE2 0.07 0.02 0.00 -0.04 6.85 6.90 3goyB1 GLY 1629 H 0.29 0.12 -0.07 -0.55 8.43 8.23 3goyB1 GLY 1629 HA2 0.21 0.02 0.22 -0.51 4.01 3.94 3goyB1 GLY 1629 HA3 0.31 0.25 0.79 -0.51 4.01 4.85 3goyB1 LYS 1630 H 0.29 0.70 0.18 -0.55 8.42 9.03 3goyB1 LYS 1630 HA 0.17 0.14 1.38 -0.75 4.32 5.26 3goyB1 LYS 1630 HB2 0.11 -0.02 0.12 -0.04 1.87 2.04 3goyB1 LYS 1630 HB3 0.11 -0.04 -0.11 -0.04 1.79 1.72 3goyB1 LYS 1630 HG2 0.13 -0.03 -0.03 -0.04 1.46 1.49 3goyB1 LYS 1630 HG3 0.15 0.19 0.22 -0.04 1.46 1.98 3goyB1 LYS 1630 HD2 0.07 -0.03 -0.05 -0.04 1.69 1.64 3goyB1 LYS 1630 HD3 0.07 -0.06 -0.07 -0.04 1.68 1.58 3goyB1 LYS 1630 HE2 0.05 -0.05 0.01 -0.04 2.99 2.96 3goyB1 LYS 1630 HE3 0.08 0.06 0.11 -0.04 2.99 3.20 3goyB1 GLY 1631 H 0.06 0.19 -0.19 -0.55 8.43 7.95 3goyB1 GLY 1631 HA2 -0.08 0.11 0.57 -0.51 4.01 4.10 3goyB1 GLY 1631 HA3 -0.54 0.20 0.25 -0.51 4.01 3.40 3goyB1 THR 1632 H -0.29 0.49 0.17 -0.55 8.28 8.11 3goyB1 THR 1632 HA -0.13 0.16 0.86 -0.75 4.39 4.52 3goyB1 THR 1632 HB -0.50 -0.06 0.01 -0.04 4.32 3.73 3goyB1 THR 1632 HG23 -1.11 0.01 -0.16 -0.04 1.22 -0.09 3goyB1 TYR 1633 H -0.00 0.17 0.10 -0.55 8.29 8.01 3goyB1 TYR 1633 HA -0.23 0.23 0.79 -0.75 4.56 4.59 3goyB1 TYR 1633 HB2 -0.20 -0.01 0.12 -0.04 3.06 2.93 3goyB1 TYR 1633 HB3 -0.18 -0.02 -0.09 -0.04 2.98 2.64 3goyB1 TYR 1633 HD2 -0.10 -0.01 -0.20 -0.04 7.15 6.79 3goyB1 TYR 1633 HE2 0.11 0.06 -0.11 -0.04 6.85 6.86 3goyB1 PHE 1634 H 0.03 0.90 0.38 -0.55 8.34 9.10 3goyB1 PHE 1634 HA 0.08 0.28 0.99 -0.75 4.62 5.21 3goyB1 PHE 1634 HB2 -0.02 -0.09 -0.01 -0.04 3.15 2.98 3goyB1 PHE 1634 HB3 -0.00 -0.01 -0.15 -0.04 3.06 2.86 3goyB1 PHE 1634 HD2 -0.12 0.06 -0.27 -0.04 7.28 6.91 3goyB1 PHE 1634 HE2 -0.68 -0.04 -0.19 -0.04 7.38 6.43 3goyB1 PHE 1634 HZ -0.81 0.04 -0.20 -0.04 7.32 6.31 3goyB1 ALA 1635 H 0.22 0.72 0.28 -0.55 8.40 9.07 3goyB1 ALA 1635 HA -0.07 0.18 0.98 -0.75 4.34 4.68 3goyB1 ALA 1635 HB3 0.06 -0.02 0.07 -0.04 1.41 1.48 3goyB1 VAL 1636 H -0.12 0.57 0.11 -0.55 8.24 8.24 3goyB1 VAL 1636 HA 0.12 0.09 0.54 -0.75 4.13 4.14 3goyB1 VAL 1636 HB -0.10 0.00 0.11 -0.04 2.12 2.09 3goyB1 VAL 1636 HG13 0.05 0.02 -0.09 -0.04 0.97 0.91 3goyB1 VAL 1636 HG23 0.13 0.02 -0.24 -0.04 0.95 0.82 3goyB1 ASN 1637 H -0.06 0.12 -0.02 -0.55 8.53 8.02 3goyB1 ASN 1637 HA 0.12 0.31 0.98 -0.75 4.76 5.42 3goyB1 ASN 1637 HB2 0.03 -0.04 0.11 -0.04 2.88 2.94 3goyB1 ASN 1637 HB3 0.00 -0.07 0.01 -0.04 2.79 2.69 3goyB1 ASN 1637 HD21 0.00 0.07 -0.02 -0.04 7.03 7.05 3goyB1 ASN 1637 HD22 0.01 -0.04 0.02 -0.04 7.74 7.69 3goyB1 ALA 1638 H -0.32 0.32 0.14 -0.55 8.40 7.98 3goyB1 ALA 1638 HA -0.88 0.05 0.18 -0.75 4.34 2.93 3goyB1 ALA 1638 HB3 -1.15 0.04 0.08 -0.04 1.41 0.33 3goyB1 ASN 1639 H -0.13 0.07 -0.48 -0.55 8.53 7.45 3goyB1 ASN 1639 HA -0.12 0.11 0.22 -0.75 4.76 4.21 3goyB1 ASN 1639 HB2 0.06 0.05 -0.01 -0.04 2.88 2.94 3goyB1 ASN 1639 HB3 -0.03 0.10 -0.06 -0.04 2.79 2.75 3goyB1 ASN 1639 HD21 0.07 0.02 -0.00 -0.04 7.03 7.08 3goyB1 ASN 1639 HD22 0.04 0.10 0.04 -0.04 7.74 7.88 3goyB1 TYR 1640 H 0.26 0.26 -0.10 -0.55 8.29 8.17 3goyB1 TYR 1640 HA 0.05 0.05 0.49 -0.75 4.56 4.40 3goyB1 TYR 1640 HB2 0.00 0.12 0.17 -0.04 3.06 3.31 3goyB1 TYR 1640 HB3 -0.04 0.04 -0.09 -0.04 2.98 2.85 3goyB1 TYR 1640 HD2 -0.02 -0.03 0.01 -0.04 7.15 7.07 3goyB1 TYR 1640 HE2 -0.00 0.00 -0.01 -0.04 6.85 6.80 3goyB1 SER 1641 H 0.10 0.22 -0.35 -0.55 8.46 7.87 3goyB1 SER 1641 HA 0.04 0.06 0.38 -0.75 4.49 4.22 3goyB1 SER 1641 HB2 0.06 0.21 -0.03 -0.04 3.95 4.14 3goyB1 SER 1641 HB3 0.12 -0.06 -0.11 -0.04 3.93 3.85 3goyB1 ALA 1642 H 0.02 0.17 -0.39 -0.55 8.40 7.66 3goyB1 ALA 1642 HA 0.16 0.07 0.24 -0.75 4.34 4.06 3goyB1 ALA 1642 HB3 -0.16 0.00 -0.00 -0.04 1.41 1.21 3goyB1 ASN 1643 H 0.17 0.27 -0.40 -0.55 8.53 8.03 3goyB1 ASN 1643 HA 0.05 0.02 0.45 -0.75 4.76 4.53 3goyB1 ASN 1643 HB2 0.19 0.11 0.08 -0.04 2.88 3.22 3goyB1 ASN 1643 HB3 -0.17 -0.17 0.03 -0.04 2.79 2.44 3goyB1 ASN 1643 HD21 -0.02 -0.03 0.04 -0.04 7.03 6.97 3goyB1 ASN 1643 HD22 0.23 -0.01 0.05 -0.04 7.74 7.98 3goyB1 ASP 1644 H -0.03 0.12 0.14 -0.55 8.40 8.09 3goyB1 ASP 1644 HA -0.00 0.33 0.01 -0.75 4.63 4.22 3goyB1 ASP 1644 HB2 -0.03 -0.05 0.01 -0.04 2.71 2.60 3goyB1 ASP 1644 HB3 -0.01 0.04 0.10 -0.04 2.70 2.78 3goyB1 THR 1645 H -0.28 -0.00 -0.51 -0.55 8.28 6.94 3goyB1 THR 1645 HA -0.18 0.11 0.53 -0.75 4.39 4.11 3goyB1 THR 1645 HB -0.32 0.02 0.06 -0.04 4.32 4.04 3goyB1 THR 1645 HG23 -0.24 -0.02 -0.02 -0.04 1.22 0.90 3goyB1 TYR 1646 H -0.23 0.24 -0.43 -0.55 8.29 7.33 3goyB1 TYR 1646 HA -0.03 0.11 0.78 -0.75 4.56 4.66 3goyB1 TYR 1646 HB2 -0.02 0.17 0.18 -0.04 3.06 3.35 3goyB1 TYR 1646 HB3 -0.08 0.15 0.12 -0.04 2.98 3.13 3goyB1 TYR 1646 HD2 -0.04 0.11 -0.00 -0.04 7.15 7.18 3goyB1 TYR 1646 HE2 -0.08 0.01 -0.01 -0.04 6.85 6.73 3goyB1 SER 1647 H 0.17 0.56 0.03 -0.55 8.46 8.67 3goyB1 SER 1647 HA 0.11 0.25 0.61 -0.75 4.49 4.71 3goyB1 SER 1647 HB2 -0.01 -0.19 0.12 -0.04 3.95 3.83 3goyB1 SER 1647 HB3 0.14 0.06 0.13 -0.04 3.93 4.22 3goyB1 ARG 1648 H 0.05 0.25 -0.55 -0.55 8.46 7.66 3goyB1 ARG 1648 HA -0.00 0.18 0.41 -0.75 4.34 4.17 3goyB1 ARG 1648 HB2 0.05 -0.15 0.06 -0.04 1.90 1.81 3goyB1 ARG 1648 HB3 0.03 -0.03 -0.10 -0.04 1.80 1.67 3goyB1 ARG 1648 HG2 -0.01 0.11 0.07 -0.04 1.67 1.80 3goyB1 ARG 1648 HG3 0.00 0.08 -0.04 -0.04 1.67 1.67 3goyB1 ARG 1648 HD2 -0.00 -0.00 0.03 -0.04 3.22 3.20 3goyB1 ARG 1648 HD3 0.01 -0.12 0.02 -0.04 3.22 3.10 3goyB1 PRO 1649 HA -0.12 0.25 0.65 -0.51 4.44 4.72 3goyB1 PRO 1649 HB2 -0.03 -0.01 0.04 -0.04 2.28 2.24 3goyB1 PRO 1649 HB3 -0.06 0.06 0.03 -0.04 2.02 2.02 3goyB1 PRO 1649 HG2 -0.01 -0.03 0.09 -0.04 2.03 2.04 3goyB1 PRO 1649 HG3 -0.03 0.12 0.04 -0.04 2.03 2.12 3goyB1 PRO 1649 HD2 -0.01 0.03 0.26 -0.04 3.68 3.91 3goyB1 PRO 1649 HD3 -0.02 0.18 0.25 -0.04 3.65 4.02 3goyB1 ASP 1650 H -0.04 0.39 0.20 -0.55 8.40 8.40 3goyB1 ASP 1650 HA 0.02 0.20 0.76 -0.75 4.63 4.86 3goyB1 ASP 1650 HB2 0.04 -0.08 0.23 -0.04 2.71 2.86 3goyB1 ASP 1650 HB3 0.10 0.05 0.14 -0.04 2.70 2.94 3goyB1 ALA 1651 H 0.01 0.15 0.17 -0.55 8.40 8.19 3goyB1 ALA 1651 HA -0.00 0.14 0.41 -0.75 4.34 4.14 3goyB1 ALA 1651 HB3 0.00 0.01 0.12 -0.04 1.41 1.50 3goyB1 ASN 1652 H -0.00 -0.02 -0.33 -0.55 8.53 7.63 3goyB1 ASN 1652 HA -0.00 0.17 0.52 -0.75 4.76 4.70 3goyB1 ASN 1652 HB2 -0.01 -0.09 0.05 -0.04 2.88 2.79 3goyB1 ASN 1652 HB3 -0.01 0.07 0.09 -0.04 2.79 2.90 3goyB1 ASN 1652 HD21 0.01 0.03 -0.00 -0.04 7.03 7.02 3goyB1 ASN 1652 HD22 0.01 -0.00 0.01 -0.04 7.74 7.72 3goyB1 GLY 1653 H -0.02 0.65 -0.43 -0.55 8.43 8.09 3goyB1 GLY 1653 HA2 -0.04 0.06 0.29 -0.51 4.01 3.81 3goyB1 GLY 1653 HA3 -0.02 0.09 0.55 -0.51 4.01 4.11 3goyB1 ARG 1654 H -0.07 -0.19 -0.44 -0.55 8.46 7.21 3goyB1 ARG 1654 HA -0.19 0.25 0.71 -0.75 4.34 4.35 3goyB1 ARG 1654 HB2 -0.08 -0.17 0.06 -0.04 1.90 1.67 3goyB1 ARG 1654 HB3 -0.16 0.05 -0.01 -0.04 1.80 1.64 3goyB1 LYS 1655 H -0.62 0.70 0.45 -0.55 8.42 8.41 3goyB1 LYS 1655 HA -0.80 0.25 0.94 -0.75 4.32 3.95 3goyB1 LYS 1655 HB2 -1.53 -0.07 -0.04 -0.04 1.87 0.20 3goyB1 LYS 1655 HB3 -0.76 0.03 -0.02 -0.04 1.79 1.00 3goyB1 LYS 1655 HG2 -0.23 0.21 -0.24 -0.04 1.46 1.16 3goyB1 LYS 1655 HG3 -0.30 -0.05 -0.50 -0.04 1.46 0.56 3goyB1 LYS 1655 HD2 -0.01 -0.04 -0.07 -0.04 1.69 1.52 3goyB1 LYS 1655 HD3 -0.11 -0.04 -0.15 -0.04 1.68 1.34 3goyB1 LYS 1655 HE2 0.26 -0.10 -0.08 -0.04 2.99 3.04 3goyB1 LYS 1655 HE3 -0.11 -0.11 -0.11 -0.04 2.99 2.61 3goyB1 HIS 1656 H -0.32 0.35 0.17 -0.55 8.41 8.05 3goyB1 HIS 1656 HA -0.12 0.34 1.15 -0.75 4.63 5.25 3goyB1 HIS 1656 HB2 -0.03 0.03 0.01 -0.04 3.26 3.23 3goyB1 HIS 1656 HB3 -0.13 -0.02 -0.06 -0.04 3.20 2.94 3goyB1 HIS 1656 HD2 -0.04 0.23 0.05 -0.04 6.97 7.17 3goyB1 HIS 1656 HE1 -0.06 -0.06 -0.12 -0.04 7.75 7.47 3goyB1 VAL 1657 H 0.16 0.68 0.32 -0.55 8.24 8.85 3goyB1 VAL 1657 HA 0.26 0.25 0.89 -0.75 4.13 4.78 3goyB1 VAL 1657 HB 0.28 -0.07 -0.01 -0.04 2.12 2.28 3goyB1 VAL 1657 HG13 0.40 -0.03 -0.25 -0.04 0.97 1.05 3goyB1 VAL 1657 HG23 0.29 -0.01 -0.30 -0.04 0.95 0.89 3goyB1 TYR 1658 H 0.48 0.56 0.31 -0.55 8.29 9.09 3goyB1 TYR 1658 HA 0.22 0.22 0.96 -0.75 4.56 5.21 3goyB1 TYR 1658 HB2 0.39 0.00 0.12 -0.04 3.06 3.54 3goyB1 TYR 1658 HB3 0.24 -0.01 -0.10 -0.04 2.98 3.06 3goyB1 TYR 1658 HD2 0.19 0.10 -0.14 -0.04 7.15 7.27 3goyB1 TYR 1658 HE2 -0.01 0.00 -0.15 -0.04 6.85 6.65 3goyB1 TYR 1659 H 0.41 0.64 0.25 -0.55 8.29 9.04 3goyB1 TYR 1659 HA -0.08 0.20 0.85 -0.75 4.56 4.77 3goyB1 TYR 1659 HB2 0.13 -0.01 -0.07 -0.04 3.06 3.07 3goyB1 TYR 1659 HB3 0.23 -0.09 0.14 -0.04 2.98 3.21 3goyB1 TYR 1659 HD2 -0.55 -0.00 -0.16 -0.04 7.15 6.39 3goyB1 TYR 1659 HE2 -0.38 0.08 -0.19 -0.04 6.85 6.33 3goyB1 VAL 1660 H -0.13 0.97 0.25 -0.55 8.24 8.78 3goyB1 VAL 1660 HA -0.06 0.07 0.50 -0.75 4.13 3.90 3goyB1 VAL 1660 HB -0.11 0.03 -0.13 -0.04 2.12 1.87 3goyB1 VAL 1660 HG13 -0.11 0.02 -0.39 -0.04 0.97 0.45 3goyB1 VAL 1660 HG23 0.32 0.01 -0.34 -0.04 0.95 0.89 3goyB1 ARG 1661 H -0.15 0.48 0.34 -0.55 8.46 8.58 3goyB1 ARG 1661 HA -0.19 0.24 1.05 -0.75 4.34 4.68 3goyB1 ARG 1661 HB2 -0.24 -0.05 0.27 -0.04 1.90 1.85 3goyB1 ARG 1661 HB3 -0.03 0.04 0.01 -0.04 1.80 1.78 3goyB1 ARG 1661 HG2 -0.03 0.03 -0.01 -0.04 1.67 1.62 3goyB1 ARG 1661 HG3 -0.01 -0.03 0.03 -0.04 1.67 1.61 3goyB1 ARG 1661 HD2 0.25 -0.00 0.01 -0.04 3.22 3.44 3goyB1 ARG 1661 HD3 0.18 0.01 -0.04 -0.04 3.22 3.33 3goyB1 VAL 1662 H -0.25 0.86 0.40 -0.55 8.24 8.70 3goyB1 VAL 1662 HA -0.29 0.34 1.03 -0.75 4.13 4.46 3goyB1 VAL 1662 HB -0.46 -0.06 -0.02 -0.04 2.12 1.54 3goyB1 VAL 1662 HG13 -0.52 0.01 -0.25 -0.04 0.97 0.17 3goyB1 VAL 1662 HG23 -0.97 0.01 -0.31 -0.04 0.95 -0.36 3goyB1 LEU 1663 H -0.02 0.70 0.21 -0.55 8.37 8.71 3goyB1 LEU 1663 HA -0.05 0.11 0.59 -0.75 4.35 4.25 3goyB1 LEU 1663 HB2 0.04 0.03 0.24 -0.04 1.64 1.91 3goyB1 LEU 1663 HB3 -0.02 -0.04 0.04 -0.04 1.64 1.58 3goyB1 LEU 1663 HG 0.29 0.11 -0.06 -0.04 1.64 1.93 3goyB1 LEU 1663 HD13 -0.22 0.02 -0.10 -0.04 0.93 0.58 3goyB1 LEU 1663 HD23 -0.15 -0.03 -0.19 -0.04 0.89 0.48 3goyB1 THR 1664 H -0.18 0.35 -0.01 -0.55 8.28 7.89 3goyB1 THR 1664 HA -0.11 -0.02 0.27 -0.75 4.39 3.78 3goyB1 THR 1664 HB -0.50 -0.08 -0.14 -0.04 4.32 3.56 3goyB1 THR 1664 HG23 -0.76 0.01 -0.11 -0.04 1.22 0.31 3goyB1 GLY 1665 H -0.01 0.37 0.06 -0.55 8.43 8.30 3goyB1 GLY 1665 HA2 0.02 -0.06 0.19 -0.51 4.01 3.65 3goyB1 GLY 1665 HA3 0.05 0.04 0.29 -0.51 4.01 3.88 3goyB1 ILE 1666 H 0.07 0.12 0.18 -0.55 8.25 8.08 3goyB1 ILE 1666 HA -0.05 0.11 0.80 -0.75 4.18 4.29 3goyB1 ILE 1666 HB 0.03 -0.00 0.19 -0.04 1.89 2.07 3goyB1 ILE 1666 HG12 -0.04 0.01 0.01 -0.04 1.49 1.43 3goyB1 ILE 1666 HG13 -0.02 -0.04 -0.13 -0.04 1.21 0.98 3goyB1 ILE 1666 HG23 0.14 -0.00 -0.14 -0.04 0.93 0.89 3goyB1 ILE 1666 HD13 -0.04 0.01 -0.01 -0.04 0.88 0.79 3goyB1 TYR 1667 H -0.36 0.17 0.16 -0.55 8.29 7.72 3goyB1 TYR 1667 HA 0.09 0.29 1.07 -0.75 4.56 5.25 3goyB1 TYR 1667 HB2 0.08 -0.08 -0.16 -0.04 3.06 2.86 3goyB1 TYR 1667 HB3 0.16 0.10 -0.38 -0.04 2.98 2.81 3goyB1 TYR 1667 HD2 0.03 0.05 -0.36 -0.04 7.15 6.82 3goyB1 TYR 1667 HE2 0.03 0.04 -0.03 -0.04 6.85 6.86 3goyB1 THR 1668 H -0.03 0.36 0.29 -0.55 8.28 8.36 3goyB1 THR 1668 HA -0.29 0.07 0.73 -0.75 4.39 4.15 3goyB1 THR 1668 HB -0.82 0.07 -0.12 -0.04 4.32 3.41 3goyB1 THR 1668 HG23 -0.97 0.03 -0.08 -0.04 1.22 0.17 3goyB1 HIS 1669 H -0.36 0.11 0.15 -0.55 8.41 7.77 3goyB1 HIS 1669 HA -0.00 0.22 0.66 -0.75 4.63 4.76 3goyB1 HIS 1669 HB2 -0.00 -0.02 0.13 -0.04 3.26 3.33 3goyB1 HIS 1669 HB3 0.04 0.14 0.03 -0.04 3.20 3.37 3goyB1 HIS 1669 HD2 0.00 -0.01 -0.37 -0.04 6.97 6.56 3goyB1 HIS 1669 HE1 0.08 0.03 0.04 -0.04 7.75 7.86 3goyB1 GLY 1670 H 0.18 0.37 0.30 -0.55 8.43 8.74 3goyB1 GLY 1670 HA2 0.07 0.12 0.82 -0.51 4.01 4.51 3goyB1 GLY 1670 HA3 0.15 0.10 0.33 -0.51 4.01 4.08 3goyB1 ASN 1671 H 0.04 0.22 0.14 -0.55 8.53 8.38 3goyB1 ASN 1671 HA -0.05 0.33 0.88 -0.75 4.76 5.16 3goyB1 ASN 1671 HB2 -0.28 -0.08 0.08 -0.04 2.88 2.56 3goyB1 ASN 1671 HB3 -0.08 0.08 -0.10 -0.04 2.79 2.64 3goyB1 ASN 1671 HD21 -0.05 0.05 -0.06 -0.04 7.03 6.93 3goyB1 ASN 1671 HD22 -0.02 -0.03 0.00 -0.04 7.74 7.65 3goyB1 HIS 1672 H -0.22 0.23 0.02 -0.55 8.41 7.89 3goyB1 HIS 1672 HA 0.08 -0.02 -0.07 -0.75 4.63 3.86 3goyB1 HIS 1672 HB2 0.02 0.02 -0.00 -0.04 3.26 3.26 3goyB1 HIS 1672 HB3 -0.01 0.07 -0.01 -0.04 3.20 3.21 3goyB1 HIS 1672 HD2 -0.04 0.07 0.05 -0.04 6.97 7.00 3goyB1 HIS 1672 HE1 0.00 -0.00 -0.06 -0.04 7.75 7.65 3goyB1 SER 1673 H -0.29 0.04 -0.58 -0.55 8.46 7.08 3goyB1 SER 1673 HA 0.11 0.13 0.45 -0.75 4.49 4.43 3goyB1 SER 1673 HB2 0.02 0.01 0.11 -0.04 3.95 4.05 3goyB1 SER 1673 HB3 -0.09 -0.05 0.01 -0.04 3.93 3.76 3goyB1 LEU 1674 H 0.08 0.30 -0.66 -0.55 8.37 7.54 3goyB1 LEU 1674 HA -0.07 0.13 1.01 -0.75 4.35 4.67 3goyB1 LEU 1674 HB2 0.11 0.05 0.14 -0.04 1.64 1.90 3goyB1 LEU 1674 HB3 -0.26 0.18 -0.05 -0.04 1.64 1.47 3goyB1 LEU 1674 HG -0.03 -0.11 -0.26 -0.04 1.64 1.20 3goyB1 LEU 1674 HD13 0.03 0.10 0.11 -0.04 0.93 1.13 3goyB1 LEU 1674 HD23 -0.09 0.06 -0.05 -0.04 0.89 0.78 3goyB1 ILE 1675 H -0.06 0.15 0.15 -0.55 8.25 7.94 3goyB1 ILE 1675 HA 0.07 0.16 0.79 -0.75 4.18 4.45 3goyB1 ILE 1675 HB -0.02 -0.03 0.11 -0.04 1.89 1.91 3goyB1 ILE 1675 HG12 0.04 0.03 0.05 -0.04 1.49 1.57 3goyB1 ILE 1675 HG13 0.03 -0.04 -0.09 -0.04 1.21 1.07 3goyB1 ILE 1675 HG23 0.01 0.01 -0.05 -0.04 0.93 0.85 3goyB1 ILE 1675 HD13 0.02 -0.01 -0.00 -0.04 0.88 0.85 3goyB1 VAL 1676 H -0.26 0.05 0.09 -0.55 8.24 7.57 3goyB1 VAL 1676 HA -0.69 0.21 0.66 -0.75 4.13 3.56 3goyB1 VAL 1676 HB -0.09 0.12 0.11 -0.04 2.12 2.22 3goyB1 VAL 1676 HG13 -0.08 -0.01 -0.13 -0.04 0.97 0.71 3goyB1 VAL 1676 HG23 -0.07 -0.02 -0.09 -0.04 0.95 0.73 3goyB1 PRO 1677 HA -0.28 0.11 0.52 -0.51 4.44 4.28 3goyB1 PRO 1677 HB2 0.14 0.00 -0.05 -0.04 2.28 2.33 3goyB1 PRO 1677 HB3 0.14 0.00 -0.14 -0.04 2.02 1.98 3goyB1 PRO 1677 HG2 0.26 0.22 -0.09 -0.04 2.03 2.38 3goyB1 PRO 1677 HG3 0.20 -0.01 -0.18 -0.04 2.03 2.00 3goyB1 PRO 1677 HD2 0.05 0.09 0.15 -0.04 3.68 3.93 3goyB1 PRO 1677 HD3 -0.41 0.09 0.12 -0.04 3.65 3.41 3goyB1 PRO 1678 HA 0.02 0.02 0.46 -0.51 4.44 4.44 3goyB1 PRO 1678 HB2 0.14 0.07 -0.07 -0.04 2.28 2.38 3goyB1 PRO 1678 HB3 0.05 -0.01 0.08 -0.04 2.02 2.09 3goyB1 PRO 1678 HG2 -0.05 0.08 0.05 -0.04 2.03 2.07 3goyB1 PRO 1678 HG3 -0.03 0.01 0.07 -0.04 2.03 2.04 3goyB1 PRO 1678 HD2 -0.01 0.08 0.14 -0.04 3.68 3.84 3goyB1 PRO 1678 HD3 -0.11 0.19 0.20 -0.04 3.65 3.89 3goyB1 SER 1679 H 0.05 0.05 0.09 -0.55 8.46 8.11 3goyB1 SER 1679 HA 0.01 0.12 0.36 -0.75 4.49 4.22 3goyB1 SER 1679 HB2 -0.01 -0.02 -0.04 -0.04 3.95 3.84 3goyB1 SER 1679 HB3 0.01 0.31 0.06 -0.04 3.93 4.27 3goyB1 LYS 1680 H -0.15 0.59 0.22 -0.55 8.42 8.53 3goyB1 LYS 1680 HA -0.37 0.08 0.39 -0.75 4.32 3.66 3goyB1 LYS 1680 HB2 -0.23 0.02 0.07 -0.04 1.87 1.68 3goyB1 LYS 1680 HB3 -0.35 -0.08 0.02 -0.04 1.79 1.34 3goyB1 LYS 1680 HG2 -1.56 -0.05 -0.28 -0.04 1.46 -0.47 3goyB1 LYS 1680 HG3 -0.41 0.24 -0.28 -0.04 1.46 0.96 3goyB1 LYS 1680 HD2 -0.42 -0.09 -0.05 -0.04 1.69 1.09 3goyB1 LYS 1680 HD3 -0.54 -0.04 -0.07 -0.04 1.68 0.98 3goyB1 LYS 1680 HE2 -0.19 -0.03 -0.07 -0.04 2.99 2.67 3goyB1 LYS 1680 HE3 -0.16 -0.09 -0.03 -0.04 2.99 2.67 3goyB1 ASN 1681 H -0.05 0.20 -0.11 -0.55 8.53 8.03 3goyB1 ASN 1681 HA 0.00 0.22 0.51 -0.75 4.76 4.73 3goyB1 ASN 1681 HB2 -0.01 -0.06 0.08 -0.04 2.88 2.86 3goyB1 ASN 1681 HB3 -0.03 0.13 -0.12 -0.04 2.79 2.73 3goyB1 ASN 1681 HD21 -0.03 0.01 -0.01 -0.04 7.03 6.96 3goyB1 ASN 1681 HD22 -0.02 0.04 -0.02 -0.04 7.74 7.71 3goyB1 PRO 1682 HA 0.01 0.13 0.38 -0.51 4.44 4.45 3goyB1 PRO 1682 HB2 0.01 0.02 -0.06 -0.04 2.28 2.21 3goyB1 PRO 1682 HB3 0.01 0.04 0.07 -0.04 2.02 2.10 3goyB1 PRO 1682 HG2 0.01 0.04 0.04 -0.04 2.03 2.08 3goyB1 PRO 1682 HG3 0.02 0.08 0.01 -0.04 2.03 2.09 3goyB1 PRO 1682 HD2 0.00 0.06 0.16 -0.04 3.68 3.86 3goyB1 PRO 1682 HD3 0.01 0.21 0.18 -0.04 3.65 4.01 3goyB1 GLN 1683 H -0.01 0.03 -0.28 -0.55 8.47 7.67 3goyB1 GLN 1683 HA -0.00 0.12 0.44 -0.75 4.36 4.15 3goyB1 GLN 1683 HB2 -0.01 -0.05 0.06 -0.04 2.15 2.11 3goyB1 GLN 1683 HB3 -0.01 0.03 -0.01 -0.04 2.02 1.99 3goyB1 GLN 1683 HG2 -0.00 -0.02 0.02 -0.04 2.40 2.36 3goyB1 GLN 1683 HG3 -0.01 0.02 0.01 -0.04 2.39 2.37 3goyB1 GLN 1683 HE21 0.00 0.03 -0.08 -0.04 6.97 6.88 3goyB1 GLN 1683 HE22 0.00 -0.01 -0.05 -0.04 7.69 7.58 3goyB1 ASN 1684 H -0.02 0.07 -0.14 -0.55 8.53 7.90 3goyB1 ASN 1684 HA -0.01 0.29 0.85 -0.75 4.76 5.13 3goyB1 ASN 1684 HB2 -0.02 -0.00 0.14 -0.04 2.88 2.96 3goyB1 ASN 1684 HB3 -0.02 0.03 0.03 -0.04 2.79 2.80 3goyB1 ASN 1684 HD21 -0.03 0.05 0.09 -0.04 7.03 7.09 3goyB1 ASN 1684 HD22 -0.02 0.03 0.08 -0.04 7.74 7.78 3goyB1 PRO 1685 HA -0.01 0.15 0.24 -0.51 4.44 4.32 3goyB1 PRO 1685 HB2 0.00 0.00 -0.03 -0.04 2.28 2.21 3goyB1 PRO 1685 HB3 0.00 -0.00 0.10 -0.04 2.02 2.07 3goyB1 PRO 1685 HG2 0.00 -0.00 0.01 -0.04 2.03 2.00 3goyB1 PRO 1685 HG3 0.00 0.16 -0.02 -0.04 2.03 2.13 3goyB1 PRO 1685 HD2 -0.00 0.06 0.02 -0.04 3.68 3.71 3goyB1 PRO 1685 HD3 -0.01 0.34 -0.79 -0.04 3.65 3.15 3goyB1 THR 1686 H -0.01 0.05 -1.16 -0.55 8.28 6.60 3goyB1 THR 1686 HA -0.00 0.12 0.47 -0.75 4.39 4.22 3goyB1 THR 1686 HB -0.01 0.01 -0.01 -0.04 4.32 4.27 3goyB1 THR 1686 HG23 -0.01 -0.01 -0.06 -0.04 1.22 1.10 3goyB1 ASP 1687 H -0.03 0.24 0.10 -0.55 8.40 8.16 3goyB1 ASP 1687 HA -0.04 0.09 0.63 -0.75 4.63 4.56 3goyB1 ASP 1687 HB2 -0.05 -0.05 0.11 -0.04 2.71 2.69 3goyB1 ASP 1687 HB3 -0.06 -0.05 0.22 -0.04 2.70 2.77 3goyB1 LEU 1688 H -0.02 0.13 0.20 -0.55 8.37 8.14 3goyB1 LEU 1688 HA -0.04 -0.01 0.48 -0.75 4.35 4.02 3goyB1 LEU 1688 HB2 0.09 0.08 0.05 -0.04 1.64 1.83 3goyB1 LEU 1688 HB3 0.09 0.09 -0.09 -0.04 1.64 1.69 3goyB1 LEU 1688 HG 0.03 0.06 0.08 -0.04 1.64 1.77 3goyB1 LEU 1688 HD13 0.11 0.05 0.02 -0.04 0.93 1.07 3goyB1 LEU 1688 HD23 0.02 -0.06 -0.34 -0.04 0.89 0.47 3goyB1 TYR 1689 H 0.23 0.38 0.06 -0.55 8.29 8.42 3goyB1 TYR 1689 HA 0.04 0.08 0.74 -0.75 4.56 4.66 3goyB1 TYR 1689 HB2 0.06 -0.01 0.08 -0.04 3.06 3.14 3goyB1 TYR 1689 HB3 0.09 0.08 0.30 -0.04 2.98 3.41 3goyB1 TYR 1689 HD2 0.01 0.23 -0.26 -0.04 7.15 7.09 3goyB1 TYR 1689 HE2 -0.03 0.08 -0.20 -0.04 6.85 6.66 3goyB1 ASP 1690 H 0.25 0.57 0.36 -0.55 8.40 9.03 3goyB1 ASP 1690 HA 0.19 0.10 0.74 -0.75 4.63 4.90 3goyB1 ASP 1690 HB2 0.15 0.38 0.13 -0.04 2.71 3.33 3goyB1 ASP 1690 HB3 0.11 0.03 0.02 -0.04 2.70 2.81 3goyB1 THR 1691 H 0.27 0.23 0.20 -0.55 8.28 8.43 3goyB1 THR 1691 HA 0.30 0.12 0.54 -0.75 4.39 4.59 3goyB1 THR 1691 HB 0.13 0.18 -0.32 -0.04 4.32 4.27 3goyB1 THR 1691 HG23 0.21 -0.00 -0.25 -0.04 1.22 1.14 3goyB1 VAL 1692 H 0.14 0.38 0.26 -0.55 8.24 8.47 3goyB1 VAL 1692 HA 0.08 0.07 0.89 -0.75 4.13 4.42 3goyB1 VAL 1692 HB 0.07 -0.00 0.07 -0.04 2.12 2.22 3goyB1 VAL 1692 HG13 0.08 -0.01 -0.19 -0.04 0.97 0.80 3goyB1 VAL 1692 HG23 0.27 0.03 -0.04 -0.04 0.95 1.17 3goyB1 THR 1693 H -0.04 0.68 0.31 -0.55 8.28 8.69 3goyB1 THR 1693 HA -0.48 0.35 1.09 -0.75 4.39 4.59 3goyB1 THR 1693 HB -0.93 0.06 -0.12 -0.04 4.32 3.28 3goyB1 THR 1693 HG23 -0.01 -0.01 -0.39 -0.04 1.22 0.77 3goyB1 ASP 1694 H -0.44 0.17 0.24 -0.55 8.40 7.82 3goyB1 ASP 1694 HA -0.09 0.21 0.72 -0.75 4.63 4.72 3goyB1 ASP 1694 HB2 -0.01 0.05 0.11 -0.04 2.71 2.82 3goyB1 ASP 1694 HB3 -0.69 0.05 0.08 -0.04 2.70 2.10 3goyB1 ASN 1695 H -0.08 0.06 -0.26 -0.55 8.53 7.70 3goyB1 ASN 1695 HA 0.22 0.10 0.58 -0.75 4.76 4.91 3goyB1 ASN 1695 HB2 0.02 0.23 -0.31 -0.04 2.88 2.78 3goyB1 ASN 1695 HB3 -0.00 -0.00 -0.28 -0.04 2.79 2.47 3goyB1 ASN 1695 HD21 0.16 0.02 -0.12 -0.04 7.03 7.05 3goyB1 ASN 1695 HD22 0.09 0.07 -0.10 -0.04 7.74 7.76 3goyB1 VAL 1696 H 0.36 0.20 0.05 -0.55 8.24 8.29 3goyB1 VAL 1696 HA 0.22 0.08 0.15 -0.75 4.13 3.83 3goyB1 VAL 1696 HB -0.21 0.11 0.04 -0.04 2.12 2.02 3goyB1 VAL 1696 HG13 -0.42 0.01 -0.02 -0.04 0.97 0.49 3goyB1 VAL 1696 HG23 -0.56 0.01 -0.05 -0.04 0.95 0.30 3goyB1 HIS 1697 H 0.18 0.01 -0.22 -0.55 8.41 7.84 3goyB1 HIS 1697 HA 0.11 0.20 0.58 -0.75 4.63 4.76 3goyB1 HIS 1697 HB2 0.10 -0.02 0.01 -0.04 3.26 3.30 3goyB1 HIS 1697 HB3 0.07 0.04 0.10 -0.04 3.20 3.37 3goyB1 HIS 1697 HD2 0.04 0.04 -0.00 -0.04 6.97 7.00 3goyB1 HIS 1697 HE1 0.04 0.01 -0.00 -0.04 7.75 7.76 3goyB1 HIS 1698 H 0.18 0.14 -0.51 -0.55 8.41 7.68 3goyB1 HIS 1698 HA 0.07 0.13 0.34 -0.75 4.63 4.42 3goyB1 HIS 1698 HB2 0.08 0.10 -0.25 -0.04 3.26 3.15 3goyB1 HIS 1698 HB3 0.06 -0.09 0.03 -0.04 3.20 3.16 3goyB1 HIS 1698 HD2 0.05 0.06 0.04 -0.04 6.97 7.07 3goyB1 HIS 1698 HE1 0.03 -0.04 -0.00 -0.04 7.75 7.70 3goyB1 PRO 1699 HA -0.22 -0.11 0.41 -0.51 4.44 4.01 3goyB1 PRO 1699 HB2 -0.47 0.01 -0.09 -0.04 2.28 1.68 3goyB1 PRO 1699 HB3 -0.72 -0.11 0.09 -0.04 2.02 1.24 3goyB1 PRO 1699 HG2 0.03 0.04 -0.00 -0.04 2.03 2.06 3goyB1 PRO 1699 HG3 -0.02 0.06 0.05 -0.04 2.03 2.08 3goyB1 PRO 1699 HD2 0.09 0.09 0.04 -0.04 3.68 3.86 3goyB1 PRO 1699 HD3 0.14 0.15 -0.19 -0.04 3.65 3.71 3goyB1 SER 1700 H -0.34 -0.03 0.30 -0.55 8.46 7.85 3goyB1 SER 1700 HA -0.26 0.22 0.86 -0.75 4.49 4.54 3goyB1 SER 1700 HB2 -0.52 -0.07 0.20 -0.04 3.95 3.52 3goyB1 SER 1700 HB3 -0.24 0.13 0.03 -0.04 3.93 3.81 3goyB1 LEU 1701 H -0.49 0.00 0.28 -0.55 8.37 7.62 3goyB1 LEU 1701 HA -0.16 0.20 0.76 -0.75 4.35 4.39 3goyB1 LEU 1701 HB2 -0.12 0.16 0.03 -0.04 1.64 1.66 3goyB1 LEU 1701 HB3 -0.27 0.02 -0.16 -0.04 1.64 1.19 3goyB1 LEU 1701 HG -0.40 -0.23 0.03 -0.04 1.64 1.00 3goyB1 LEU 1701 HD13 -0.58 0.03 -0.38 -0.04 0.93 -0.04 3goyB1 LEU 1701 HD23 0.02 0.02 -0.10 -0.04 0.89 0.78 3goyB1 PHE 1702 H 0.10 0.73 0.34 -0.55 8.34 8.96 3goyB1 PHE 1702 HA -0.24 0.31 1.03 -0.75 4.62 4.96 3goyB1 PHE 1702 HB2 -0.09 -0.04 -0.04 -0.04 3.15 2.95 3goyB1 PHE 1702 HB3 -0.15 0.04 -0.09 -0.04 3.06 2.82 3goyB1 PHE 1702 HD2 -0.27 -0.00 -0.27 -0.04 7.28 6.70 3goyB1 PHE 1702 HE2 -1.22 0.02 -0.21 -0.04 7.38 5.93 3goyB1 PHE 1702 HZ -0.46 0.06 -0.12 -0.04 7.32 6.76 3goyB1 VAL 1703 H -0.09 0.57 0.28 -0.55 8.24 8.45 3goyB1 VAL 1703 HA -0.36 0.40 1.10 -0.75 4.13 4.51 3goyB1 VAL 1703 HB -0.31 -0.02 0.02 -0.04 2.12 1.78 3goyB1 VAL 1703 HG13 -0.88 -0.01 -0.53 -0.04 0.97 -0.49 3goyB1 VAL 1703 HG23 -1.10 -0.03 -0.36 -0.04 0.95 -0.58 3goyB1 ALA 1704 H -0.13 0.45 0.21 -0.55 8.40 8.37 3goyB1 ALA 1704 HA -0.08 0.19 0.78 -0.75 4.34 4.47 3goyB1 ALA 1704 HB3 0.09 -0.01 0.03 -0.04 1.41 1.48 3goyB1 PHE 1705 H 0.07 0.20 0.20 -0.55 8.34 8.26 3goyB1 PHE 1705 HA -0.13 0.21 1.00 -0.75 4.62 4.94 3goyB1 PHE 1705 HB2 -0.58 -0.01 0.05 -0.04 3.15 2.57 3goyB1 PHE 1705 HB3 -0.38 0.18 0.23 -0.04 3.06 3.04 3goyB1 PHE 1705 HD2 -0.08 0.15 -0.21 -0.04 7.28 7.10 3goyB1 PHE 1705 HE2 -0.02 -0.03 -0.31 -0.04 7.38 6.98 3goyB1 PHE 1705 HZ -0.03 0.05 -0.24 -0.04 7.32 7.06 3goyB1 TYR 1706 H 0.10 0.10 0.11 -0.55 8.29 8.05 3goyB1 TYR 1706 HA 0.08 0.28 1.12 -0.75 4.56 5.29 3goyB1 TYR 1706 HB2 0.10 0.02 0.06 -0.04 3.06 3.19 3goyB1 TYR 1706 HB3 0.08 -0.09 0.08 -0.04 2.98 3.01 3goyB1 TYR 1706 HD2 0.10 -0.00 0.07 -0.04 7.15 7.27 3goyB1 TYR 1706 HE2 0.06 0.04 0.03 -0.04 6.85 6.94 3goyB1 ASP 1707 H 0.18 0.14 0.18 -0.55 8.40 8.35 3goyB1 ASP 1707 HA -0.05 0.23 0.13 -0.75 4.63 4.18 3goyB1 ASP 1707 HB2 -0.06 -0.04 0.18 -0.04 2.71 2.74 3goyB1 ASP 1707 HB3 -0.59 0.07 0.04 -0.04 2.70 2.17 3goyB1 TYR 1708 H 0.16 -0.00 -0.30 -0.55 8.29 7.60 3goyB1 TYR 1708 HA 0.10 0.36 0.97 -0.75 4.56 5.23 3goyB1 TYR 1708 HB2 0.05 -0.06 0.04 -0.04 3.06 3.05 3goyB1 TYR 1708 HB3 0.08 0.03 -0.04 -0.04 2.98 3.00 3goyB1 TYR 1708 HD2 0.05 0.01 0.00 -0.04 7.15 7.17 3goyB1 TYR 1708 HE2 0.03 -0.01 -0.01 -0.04 6.85 6.82 3goyB1 GLN 1709 H 0.16 0.37 -0.03 -0.55 8.47 8.42 3goyB1 GLN 1709 HA 0.20 0.18 0.76 -0.75 4.36 4.75 3goyB1 GLN 1709 HB2 0.13 0.09 0.11 -0.04 2.15 2.44 3goyB1 GLN 1709 HB3 0.07 -0.06 0.12 -0.04 2.02 2.11 3goyB1 GLN 1709 HG2 0.13 0.05 0.02 -0.04 2.40 2.56 3goyB1 GLN 1709 HG3 0.23 -0.14 -0.06 -0.04 2.39 2.38 3goyB1 GLN 1709 HE21 0.15 0.40 0.14 -0.04 6.97 7.62 3goyB1 GLN 1709 HE22 0.09 0.01 0.11 -0.04 7.69 7.86 3goyB1 ALA 1710 H 0.12 0.29 -0.05 -0.55 8.40 8.21 3goyB1 ALA 1710 HA -0.23 0.56 1.06 -0.75 4.34 4.97 3goyB1 ALA 1710 HB3 -0.05 -0.03 -0.16 -0.04 1.41 1.13 3goyB1 TYR 1711 H -0.35 0.36 0.27 -0.55 8.29 8.03 3goyB1 TYR 1711 HA -0.16 0.32 0.82 -0.75 4.56 4.78 3goyB1 TYR 1711 HB2 -0.65 0.07 -0.10 -0.04 3.06 2.34 3goyB1 TYR 1711 HB3 -0.36 -0.11 0.13 -0.04 2.98 2.60 3goyB1 TYR 1711 HD2 0.12 -0.01 -0.18 -0.04 7.15 7.04 3goyB1 TYR 1711 HE2 0.01 0.04 0.02 -0.04 6.85 6.88 3goyB1 PRO 1712 HA -0.10 0.02 0.23 -0.51 4.44 4.07 3goyB1 PRO 1712 HB2 -0.41 0.00 0.09 -0.04 2.28 1.92 3goyB1 PRO 1712 HB3 -0.78 -0.02 -0.05 -0.04 2.02 1.12 3goyB1 PRO 1712 HG2 -0.61 0.22 -0.03 -0.04 2.03 1.57 3goyB1 PRO 1712 HG3 -0.70 0.01 -0.06 -0.04 2.03 1.23 3goyB1 PRO 1712 HD2 -1.15 0.11 0.02 -0.04 3.68 2.62 3goyB1 PRO 1712 HD3 -0.43 0.27 0.14 -0.04 3.65 3.59 3goyB1 GLU 1713 H -0.08 0.39 0.37 -0.55 8.60 8.74 3goyB1 GLU 1713 HA -0.13 0.08 0.22 -0.75 4.29 3.71 3goyB1 GLU 1713 HB2 0.04 0.02 0.17 -0.04 2.09 2.28 3goyB1 GLU 1713 HB3 -0.36 0.07 0.14 -0.04 1.99 1.79 3goyB1 GLU 1713 HG2 -0.82 -0.06 0.01 -0.04 2.34 1.43 3goyB1 GLU 1713 HG3 -0.11 0.02 0.06 -0.04 2.34 2.26 3goyB1 TYR 1714 H 0.12 0.35 0.07 -0.55 8.29 8.29 3goyB1 TYR 1714 HA 0.07 0.35 1.21 -0.75 4.56 5.44 3goyB1 TYR 1714 HB2 0.19 -0.06 0.08 -0.04 3.06 3.23 3goyB1 TYR 1714 HB3 0.07 -0.02 -0.07 -0.04 2.98 2.92 3goyB1 TYR 1714 HD2 0.10 0.05 -0.11 -0.04 7.15 7.14 3goyB1 TYR 1714 HE2 0.05 -0.03 -0.07 -0.04 6.85 6.76 3goyB1 LEU 1715 H 0.14 0.82 0.35 -0.55 8.37 9.14 3goyB1 LEU 1715 HA -0.13 0.16 0.93 -0.75 4.35 4.55 3goyB1 LEU 1715 HB2 -0.13 0.04 -0.06 -0.04 1.64 1.45 3goyB1 LEU 1715 HB3 -0.03 -0.06 0.10 -0.04 1.64 1.61 3goyB1 LEU 1715 HG -0.13 0.00 -0.39 -0.04 1.64 1.08 3goyB1 LEU 1715 HD13 -0.93 0.01 -0.19 -0.04 0.93 -0.21 3goyB1 LEU 1715 HD23 -0.15 -0.01 -0.13 -0.04 0.89 0.55 3goyB1 ILE 1716 H -0.01 0.88 0.28 -0.55 8.25 8.85 3goyB1 ILE 1716 HA -0.10 0.14 0.99 -0.75 4.18 4.45 3goyB1 ILE 1716 HB -0.11 0.02 0.17 -0.04 1.89 1.92 3goyB1 ILE 1716 HG12 -0.20 -0.04 -0.12 -0.04 1.49 1.09 3goyB1 ILE 1716 HG13 0.03 -0.02 -0.14 -0.04 1.21 1.04 3goyB1 ILE 1716 HG23 -0.67 -0.01 -0.19 -0.04 0.93 0.01 3goyB1 ILE 1716 HD13 -0.10 -0.01 -0.14 -0.04 0.88 0.59 3goyB1 THR 1717 H -0.04 0.85 0.38 -0.55 8.28 8.93 3goyB1 THR 1717 HA -0.10 0.43 1.14 -0.75 4.39 5.10 3goyB1 THR 1717 HB -0.01 -0.17 0.25 -0.04 4.32 4.35 3goyB1 THR 1717 HG23 -0.06 0.01 -0.04 -0.04 1.22 1.08 3goyB1 PHE 1718 H -0.53 0.60 0.29 -0.55 8.34 8.15 3goyB1 PHE 1718 HA -0.05 0.02 1.19 -0.75 4.62 5.02 3goyB1 PHE 1718 HB2 0.05 -0.12 -0.14 -0.04 3.15 2.91 3goyB1 PHE 1718 HB3 -0.25 -0.01 -0.27 -0.04 3.06 2.49 3goyB1 PHE 1718 HD2 -0.22 -0.07 -0.34 -0.04 7.28 6.61 3goyB1 PHE 1718 HE2 -0.35 0.03 -0.26 -0.04 7.38 6.76 3goyB1 PHE 1718 HZ -0.15 0.09 -0.22 -0.04 7.32 6.99 3goyB1 ARG 1719 H 0.29 0.17 0.34 -0.55 8.46 8.71 3goyB1 ARG 1719 HA -0.03 0.34 1.02 -0.75 4.34 4.91 3goyB1 ARG 1719 HB2 0.03 -0.05 -0.08 -0.04 1.90 1.76 3goyB1 ARG 1719 HB3 0.09 -0.05 0.12 -0.04 1.80 1.92 3goyB1 ARG 1719 HG2 0.03 -0.03 -0.05 -0.04 1.67 1.58 3goyB1 ARG 1719 HG3 0.04 0.03 -0.03 -0.04 1.67 1.66 3goyB1 ARG 1719 HD2 -0.02 0.12 -0.26 -0.04 3.22 3.01 3goyB1 ARG 1719 HD3 -0.01 -0.11 -0.11 -0.04 3.22 2.95 3goyB1 LYS 1720 H 0.37 -0.28 0.24 -0.55 8.42 8.20 3goyB1 LYS 1720 HA 0.18 0.07 0.38 -0.75 4.32 4.19