============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 2 1.000 4.796 12.908 13.130 -99.200 -91.000 TYR 3 0.840 13.126 10.443 7.218 -99.200 -91.000 PHE 6 1.000 11.313 5.089 7.305 -99.200 -91.000 HIS 11 0.900 20.679 0.449 13.094 -99.200 -91.000 PHE 12 1.000 14.761 -4.844 15.170 -99.200 -91.000 PHE 15 1.000 20.962 -6.533 14.809 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2vayB1 LYS 1522 HA -0.02 -0.06 0.16 -0.75 4.32 3.65 2vayB1 LYS 1522 HB2 -0.14 0.04 -0.01 -0.04 1.87 1.72 2vayB1 LYS 1522 HB3 -0.05 -0.03 0.10 -0.04 1.79 1.77 2vayB1 LYS 1522 HG2 -0.13 0.02 0.04 -0.04 1.46 1.34 2vayB1 LYS 1522 HG3 -0.08 0.05 0.02 -0.04 1.46 1.40 2vayB1 LYS 1522 HD2 -0.03 0.00 0.03 -0.04 1.69 1.65 2vayB1 LYS 1522 HD3 -0.03 -0.04 0.05 -0.04 1.68 1.61 2vayB1 LYS 1522 HE2 -0.05 0.01 0.02 -0.04 2.99 2.93 2vayB1 LYS 1522 HE3 -0.04 0.03 0.01 -0.04 2.99 2.95 2vayB1 PHE 1523 H -0.17 0.28 0.11 -0.55 8.34 8.00 2vayB1 PHE 1523 HA 0.06 0.10 0.45 -0.75 4.62 4.48 2vayB1 PHE 1523 HB2 0.07 -0.07 0.19 -0.04 3.15 3.30 2vayB1 PHE 1523 HB3 0.06 0.03 0.04 -0.04 3.06 3.16 2vayB1 PHE 1523 HD2 0.03 -0.01 0.06 -0.04 7.28 7.33 2vayB1 PHE 1523 HE2 0.02 0.01 0.02 -0.04 7.38 7.39 2vayB1 PHE 1523 HZ 0.01 0.01 0.01 -0.04 7.32 7.32 2vayB1 TYR 1524 H 0.35 0.16 -0.00 -0.55 8.29 8.24 2vayB1 TYR 1524 HA 0.16 0.11 0.44 -0.75 4.56 4.53 2vayB1 TYR 1524 HB2 0.07 0.03 0.10 -0.04 3.06 3.23 2vayB1 TYR 1524 HB3 0.09 0.02 0.04 -0.04 2.98 3.09 2vayB1 TYR 1524 HD2 -0.01 0.01 -0.07 -0.04 7.15 7.04 2vayB1 TYR 1524 HE2 -0.03 0.03 -0.02 -0.04 6.85 6.79 2vayB1 ALA 1525 H 0.16 0.08 -0.35 -0.55 8.40 7.74 2vayB1 ALA 1525 HA 0.04 0.07 0.44 -0.75 4.34 4.14 2vayB1 ALA 1525 HB3 0.04 0.04 0.05 -0.04 1.41 1.50 2vayB1 THR 1526 H 0.06 0.59 -0.17 -0.55 8.28 8.22 2vayB1 THR 1526 HA -0.00 0.03 0.48 -0.75 4.39 4.14 2vayB1 THR 1526 HB 0.04 -0.05 0.06 -0.04 4.32 4.32 2vayB1 THR 1526 HG23 -0.00 0.06 0.06 -0.04 1.22 1.30 2vayB1 PHE 1527 H 0.14 0.34 -0.25 -0.55 8.34 8.01 2vayB1 PHE 1527 HA -0.03 0.04 0.48 -0.75 4.62 4.34 2vayB1 PHE 1527 HB2 -0.03 0.02 0.11 -0.04 3.15 3.20 2vayB1 PHE 1527 HB3 -0.27 0.11 0.21 -0.04 3.06 3.07 2vayB1 PHE 1527 HD2 -0.32 0.03 -0.05 -0.04 7.28 6.90 2vayB1 PHE 1527 HE2 -0.02 0.01 -0.04 -0.04 7.38 7.30 2vayB1 PHE 1527 HZ 0.02 0.02 -0.02 -0.04 7.32 7.29 2vayB1 LEU 1528 H -0.11 0.51 -0.14 -0.55 8.37 8.08 2vayB1 LEU 1528 HA -0.26 0.02 0.41 -0.75 4.35 3.76 2vayB1 LEU 1528 HB2 -0.07 0.18 0.19 -0.04 1.64 1.90 2vayB1 LEU 1528 HB3 -0.05 -0.03 -0.02 -0.04 1.64 1.49 2vayB1 LEU 1528 HG -0.37 0.19 0.07 -0.04 1.64 1.49 2vayB1 LEU 1528 HD13 0.10 -0.02 -0.01 -0.04 0.93 0.96 2vayB1 LEU 1528 HD23 -0.01 -0.02 0.01 -0.04 0.89 0.84 2vayB1 ILE 1529 H -0.07 0.44 -0.20 -0.55 8.25 7.87 2vayB1 ILE 1529 HA -0.02 0.03 0.50 -0.75 4.18 3.94 2vayB1 ILE 1529 HB -0.04 0.14 0.18 -0.04 1.89 2.14 2vayB1 ILE 1529 HG12 -0.05 -0.04 0.05 -0.04 1.49 1.41 2vayB1 ILE 1529 HG13 -0.04 0.14 0.11 -0.04 1.21 1.38 2vayB1 ILE 1529 HG23 -0.03 -0.01 -0.08 -0.04 0.93 0.77 2vayB1 ILE 1529 HD13 -0.03 -0.02 -0.02 -0.04 0.88 0.77 2vayB1 GLN 1530 H -0.11 0.51 -0.14 -0.55 8.47 8.19 2vayB1 GLN 1530 HA -0.01 0.01 0.42 -0.75 4.36 4.03 2vayB1 GLN 1530 HB2 -0.19 0.12 0.22 -0.04 2.15 2.26 2vayB1 GLN 1530 HB3 -0.06 -0.05 0.04 -0.04 2.02 1.91 2vayB1 GLN 1530 HG2 -0.03 -0.05 0.06 -0.04 2.40 2.33 2vayB1 GLN 1530 HG3 -0.03 0.26 0.13 -0.04 2.39 2.71 2vayB1 GLN 1530 HE21 0.04 -0.02 -0.01 -0.04 6.97 6.94 2vayB1 GLN 1530 HE22 0.00 -0.01 0.00 -0.04 7.69 7.64 2vayB1 GLU 1531 H -0.36 0.62 -0.18 -0.55 8.60 8.13 2vayB1 GLU 1531 HA -0.20 0.01 0.49 -0.75 4.29 3.84 2vayB1 GLU 1531 HB2 -0.84 -0.02 0.09 -0.04 2.09 1.28 2vayB1 GLU 1531 HB3 -0.41 0.12 0.20 -0.04 1.99 1.86 2vayB1 GLU 1531 HG2 -0.10 -0.02 -0.03 -0.04 2.34 2.15 2vayB1 GLU 1531 HG3 -0.08 -0.00 -0.30 -0.04 2.34 1.92 2vayB1 HIS 1532 H 0.03 0.51 -0.16 -0.55 8.41 8.25 2vayB1 HIS 1532 HA -0.01 0.03 0.53 -0.75 4.63 4.42 2vayB1 HIS 1532 HB2 -0.02 0.03 0.14 -0.04 3.26 3.37 2vayB1 HIS 1532 HB3 -0.01 0.12 0.20 -0.04 3.20 3.47 2vayB1 HIS 1532 HD2 0.01 -0.00 0.03 -0.04 6.97 6.96 2vayB1 HIS 1532 HE1 -0.05 0.00 -0.04 -0.04 7.75 7.62 2vayB1 PHE 1533 H 0.19 0.50 -0.15 -0.55 8.34 8.32 2vayB1 PHE 1533 HA -0.04 0.03 0.47 -0.75 4.62 4.32 2vayB1 PHE 1533 HB2 -0.00 0.02 0.12 -0.04 3.15 3.25 2vayB1 PHE 1533 HB3 -0.02 0.15 0.14 -0.04 3.06 3.30 2vayB1 PHE 1533 HD2 -0.04 0.03 -0.05 -0.04 7.28 7.18 2vayB1 PHE 1533 HE2 0.02 0.01 -0.02 -0.04 7.38 7.35 2vayB1 PHE 1533 HZ 0.06 0.01 -0.01 -0.04 7.32 7.34 2vayB1 ARG 1534 H 0.05 0.42 -0.22 -0.55 8.46 8.16 2vayB1 ARG 1534 HA -0.10 0.01 0.39 -0.75 4.34 3.88 2vayB1 ARG 1534 HB2 -0.04 0.11 0.23 -0.04 1.90 2.15 2vayB1 ARG 1534 HB3 -0.04 -0.02 -0.04 -0.04 1.80 1.65 2vayB1 ARG 1534 HG2 0.03 -0.04 0.05 -0.04 1.67 1.67 2vayB1 ARG 1534 HG3 0.04 0.11 0.06 -0.04 1.67 1.84 2vayB1 ARG 1534 HD2 -0.00 -0.01 -0.01 -0.04 3.22 3.16 2vayB1 ARG 1534 HD3 0.02 -0.03 -0.01 -0.04 3.22 3.17 2vayB1 LYS 1535 H -0.10 0.50 -0.20 -0.55 8.42 8.07 2vayB1 LYS 1535 HA -0.09 -0.00 0.37 -0.75 4.32 3.84 2vayB1 LYS 1535 HB2 -0.16 0.14 0.18 -0.04 1.87 1.99 2vayB1 LYS 1535 HB3 -0.09 -0.06 0.04 -0.04 1.79 1.64 2vayB1 LYS 1535 HG2 -0.04 -0.06 0.05 -0.04 1.46 1.37 2vayB1 LYS 1535 HG3 -0.05 0.30 0.13 -0.04 1.46 1.79 2vayB1 LYS 1535 HD2 0.01 -0.01 0.00 -0.04 1.69 1.66 2vayB1 LYS 1535 HD3 -0.00 -0.03 0.02 -0.04 1.68 1.62 2vayB1 LYS 1535 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 2vayB1 LYS 1535 HE3 0.00 0.00 -0.05 -0.04 2.99 2.91 2vayB1 PHE 1536 H -0.16 0.47 -0.31 -0.55 8.34 7.79 2vayB1 PHE 1536 HA -0.22 0.01 0.47 -0.75 4.62 4.12 2vayB1 PHE 1536 HB2 -0.36 0.03 0.14 -0.04 3.15 2.92 2vayB1 PHE 1536 HB3 -0.47 0.17 0.24 -0.04 3.06 2.96 2vayB1 PHE 1536 HD2 -0.26 0.01 -0.05 -0.04 7.28 6.94 2vayB1 PHE 1536 HE2 -0.03 -0.01 -0.05 -0.04 7.38 7.26 2vayB1 PHE 1536 HZ -0.01 -0.00 -0.04 -0.04 7.32 7.22 2vayB1 MET 1537 H -0.36 0.67 -0.00 -0.55 8.47 8.23 2vayB1 MET 1537 HA -0.36 0.01 0.36 -0.75 4.52 3.78 2vayB1 MET 1537 HB2 -0.28 0.13 0.12 -0.04 2.15 2.08 2vayB1 MET 1537 HB3 -0.19 -0.06 0.17 -0.04 2.03 1.92 2vayB1 MET 1537 HG2 -1.33 0.17 0.08 -0.04 2.63 1.51 2vayB1 MET 1537 HG3 -0.43 -0.05 0.02 -0.04 2.56 2.06 2vayB1 MET 1537 HE3 0.09 -0.01 0.02 -0.04 2.10 2.16 2vayB1 LYS 1538 H -0.23 0.24 -1.05 -0.55 8.42 6.81 2vayB1 LYS 1538 HA -0.13 0.09 0.92 -0.75 4.32 4.45 2vayB1 LYS 1538 HB2 -0.11 0.16 0.13 -0.04 1.87 2.02 2vayB1 LYS 1538 HB3 -0.09 -0.06 0.07 -0.04 1.79 1.67 2vayB1 LYS 1538 HG2 -0.08 -0.04 -0.09 -0.04 1.46 1.20 2vayB1 LYS 1538 HG3 -0.12 0.34 -0.13 -0.04 1.46 1.50 2vayB1 LYS 1538 HD2 -0.06 -0.02 -0.09 -0.04 1.69 1.47 2vayB1 LYS 1538 HD3 -0.05 -0.05 -0.03 -0.04 1.68 1.51 2vayB1 LYS 1538 HE2 -0.04 -0.03 -0.05 -0.04 2.99 2.83 2vayB1 LYS 1538 HE3 -0.06 0.04 -0.14 -0.04 2.99 2.79 2vayB1 ARG 1539 H -0.22 0.48 0.21 -0.55 8.46 8.38 2vayB1 ARG 1539 HA -0.13 0.03 0.46 -0.75 4.34 3.94 2vayB1 ARG 1539 HB2 -0.23 0.05 0.19 -0.04 1.90 1.87 2vayB1 ARG 1539 HB3 -0.13 -0.05 0.19 -0.04 1.80 1.78 2vayB1 ARG 1539 HG2 -0.08 -0.05 0.06 -0.04 1.67 1.55 2vayB1 ARG 1539 HG3 -0.11 0.32 0.17 -0.04 1.67 2.01 2vayB1 ARG 1539 HD2 -0.04 -0.03 0.04 -0.04 3.22 3.15 2vayB1 ARG 1539 HD3 -0.04 -0.04 0.01 -0.04 3.22 3.11 2vayB1 GLN 1540 H -0.29 -0.18 -1.18 -0.55 8.47 6.28 2vayB1 GLN 1540 HA -0.27 0.14 0.73 -0.75 4.36 4.21 2vayB1 GLN 1540 HB2 -0.38 -0.06 -0.04 -0.04 2.15 1.63 2vayB1 GLN 1540 HB3 -0.26 -0.02 -0.11 -0.04 2.02 1.58 2vayB1 GLN 1540 HG2 -1.38 0.20 -0.19 -0.04 2.40 0.99 2vayB1 GLN 1540 HG3 -0.89 -0.08 -0.14 -0.04 2.39 1.23 2vayB1 GLN 1540 HE21 -0.04 -0.03 -0.02 -0.04 6.97 6.84 2vayB1 GLN 1540 HE22 -0.09 -0.03 -0.05 -0.04 7.69 7.49 2vayB1 GLU 1541 H -0.18 0.10 -0.23 -0.55 8.60 7.75 2vayB1 GLU 1541 HA -0.08 0.00 0.38 -0.75 4.29 3.84 2vayB1 GLU 1541 HB2 -0.09 0.16 0.26 -0.04 2.09 2.38 2vayB1 GLU 1541 HB3 -0.09 0.01 0.28 -0.04 1.99 2.15 2vayB1 GLU 1541 HG2 -0.05 -0.02 0.04 -0.04 2.34 2.27 2vayB1 GLU 1541 HG3 -0.05 -0.05 -0.21 -0.04 2.34 1.99 2vayB1 GLU 1542 H -0.09 0.37 -0.15 -0.55 8.60 8.19 2vayB1 GLU 1542 HA -0.06 0.01 0.12 -0.75 4.29 3.60 2vayB1 GLU 1542 HB2 -0.07 0.03 -0.27 -0.04 2.09 1.74 2vayB1 GLU 1542 HB3 -0.06 0.30 -0.20 -0.04 1.99 1.99 2vayB1 GLU 1542 HG2 -0.04 -0.01 -0.00 -0.04 2.34 2.24 2vayB1 GLU 1542 HG3 -0.04 -0.04 0.06 -0.04 2.34 2.28