============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 3 1.000 -2.084 3.274 -8.493 -99.200 -91.000 PHE 12 1.000 2.419 -3.166 -2.489 -99.200 -91.000 HIS 17 0.900 -4.137 -7.723 -4.688 -99.200 -91.000 HIS 21 0.900 2.582 -3.131 2.332 -99.200 -91.000 HIS 25 0.900 3.619 0.424 5.856 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1va3A13 LYS 595 HA -0.27 -0.03 0.15 -0.75 4.32 3.42 1va3A13 LYS 595 HB2 -0.97 -0.12 0.03 -0.04 1.87 0.76 1va3A13 LYS 595 HB3 -0.20 0.02 0.04 -0.04 1.79 1.60 1va3A13 LYS 595 HG2 -0.16 0.06 -0.05 -0.04 1.46 1.27 1va3A13 LYS 595 HG3 -0.30 -0.10 -0.16 -0.04 1.46 0.86 1va3A13 LYS 595 HD2 -0.03 0.03 0.00 -0.04 1.69 1.65 1va3A13 LYS 595 HD3 -0.00 0.05 -0.03 -0.04 1.68 1.65 1va3A13 LYS 595 HE2 0.18 -0.06 -0.31 -0.04 2.99 2.76 1va3A13 LYS 595 HE3 0.20 -0.04 -0.05 -0.04 2.99 3.05 1va3A13 LYS 596 H -0.67 0.07 -0.05 -0.55 8.42 7.22 1va3A13 LYS 596 HA -0.17 0.07 0.45 -0.75 4.32 3.92 1va3A13 LYS 596 HB2 -0.10 0.18 -0.19 -0.04 1.87 1.72 1va3A13 LYS 596 HB3 -0.10 -0.03 0.04 -0.04 1.79 1.67 1va3A13 LYS 596 HG2 -0.02 0.04 -0.01 -0.04 1.46 1.42 1va3A13 LYS 596 HG3 -0.04 -0.01 0.02 -0.04 1.46 1.39 1va3A13 LYS 596 HD2 -0.03 -0.02 -0.01 -0.04 1.69 1.59 1va3A13 LYS 596 HD3 -0.01 0.00 -0.02 -0.04 1.68 1.61 1va3A13 LYS 596 HE2 -0.04 0.06 -0.01 -0.04 2.99 2.95 1va3A13 LYS 596 HE3 -0.02 -0.03 -0.01 -0.04 2.99 2.89 1va3A13 PHE 597 H -0.37 0.08 0.05 -0.55 8.34 7.55 1va3A13 PHE 597 HA 0.01 0.15 0.61 -0.75 4.62 4.64 1va3A13 PHE 597 HB2 0.03 -0.16 0.13 -0.04 3.15 3.11 1va3A13 PHE 597 HB3 -0.00 0.10 0.04 -0.04 3.06 3.16 1va3A13 PHE 597 HD2 0.02 0.04 -0.13 -0.04 7.28 7.17 1va3A13 PHE 597 HE2 0.01 -0.00 -0.03 -0.04 7.38 7.32 1va3A13 PHE 597 HZ 0.01 0.05 0.00 -0.04 7.32 7.34 1va3A13 ALA 598 H 0.26 -0.06 0.11 -0.55 8.40 8.16 1va3A13 ALA 598 HA 0.29 -0.28 0.38 -0.75 4.34 3.98 1va3A13 ALA 598 HB3 0.10 0.10 -0.10 -0.04 1.41 1.47 1va3A13 CYS 599 H 0.18 0.29 -0.02 -0.55 8.50 8.40 1va3A13 CYS 599 HA 0.03 0.16 0.73 -0.75 4.58 4.74 1va3A13 CYS 599 HB2 0.09 -0.06 -0.04 -0.04 2.97 2.91 1va3A13 CYS 599 HB3 0.18 -0.01 0.02 -0.04 2.97 3.12 1va3A13 PRO 600 HA 0.01 0.19 0.53 -0.51 4.44 4.66 1va3A13 PRO 600 HB2 -0.02 0.03 0.00 -0.04 2.28 2.25 1va3A13 PRO 600 HB3 0.01 0.07 0.08 -0.04 2.02 2.14 1va3A13 PRO 600 HG2 -0.03 0.01 0.08 -0.04 2.03 2.04 1va3A13 PRO 600 HG3 -0.00 0.05 0.08 -0.04 2.03 2.12 1va3A13 PRO 600 HD2 0.03 -0.03 0.25 -0.04 3.68 3.89 1va3A13 PRO 600 HD3 0.02 0.28 0.27 -0.04 3.65 4.18 1va3A13 GLU 601 H -0.10 0.04 -0.00 -0.55 8.60 7.99 1va3A13 GLU 601 HA -0.16 0.14 0.53 -0.75 4.29 4.05 1va3A13 GLU 601 HB2 -1.08 -0.09 0.08 -0.04 2.09 0.96 1va3A13 GLU 601 HB3 -0.92 0.04 -0.00 -0.04 1.99 1.07 1va3A13 GLU 601 HG2 -0.18 -0.02 -0.03 -0.04 2.34 2.07 1va3A13 GLU 601 HG3 -0.29 -0.02 -0.00 -0.04 2.34 1.99 1va3A13 CYS 602 H 0.01 -0.01 -0.32 -0.55 8.50 7.63 1va3A13 CYS 602 HA 0.05 0.26 0.77 -0.75 4.58 4.91 1va3A13 CYS 602 HB2 0.16 0.05 0.10 -0.04 2.97 3.24 1va3A13 CYS 602 HB3 0.28 0.04 -0.16 -0.04 2.97 3.09 1va3A13 PRO 603 HA 0.04 0.24 0.59 -0.51 4.44 4.80 1va3A13 PRO 603 HB2 0.03 0.00 0.18 -0.04 2.28 2.45 1va3A13 PRO 603 HB3 0.03 0.05 0.08 -0.04 2.02 2.14 1va3A13 PRO 603 HG2 0.04 0.00 -0.01 -0.04 2.03 2.03 1va3A13 PRO 603 HG3 0.03 0.05 0.05 -0.04 2.03 2.12 1va3A13 PRO 603 HD2 0.09 0.05 0.10 -0.04 3.68 3.87 1va3A13 PRO 603 HD3 0.06 0.16 0.19 -0.04 3.65 4.03 1va3A13 LYS 604 H 0.11 0.01 -0.60 -0.55 8.42 7.38 1va3A13 LYS 604 HA 0.00 0.16 0.56 -0.75 4.32 4.28 1va3A13 LYS 604 HB2 0.17 -0.05 -0.02 -0.04 1.87 1.93 1va3A13 LYS 604 HB3 -0.08 -0.04 0.09 -0.04 1.79 1.72 1va3A13 LYS 604 HG2 0.00 0.05 -0.00 -0.04 1.46 1.46 1va3A13 LYS 604 HG3 0.10 -0.02 -0.06 -0.04 1.46 1.44 1va3A13 LYS 604 HD2 0.17 -0.03 -0.04 -0.04 1.69 1.74 1va3A13 LYS 604 HD3 0.02 0.00 -0.02 -0.04 1.68 1.64 1va3A13 LYS 604 HE2 0.18 0.01 -0.03 -0.04 2.99 3.10 1va3A13 LYS 604 HE3 0.24 0.01 -0.03 -0.04 2.99 3.17 1va3A13 ARG 605 H -0.15 0.23 0.18 -0.55 8.46 8.17 1va3A13 ARG 605 HA 0.18 0.02 0.79 -0.75 4.34 4.58 1va3A13 ARG 605 HB2 -0.04 -0.01 0.00 -0.04 1.90 1.81 1va3A13 ARG 605 HB3 0.02 0.01 0.01 -0.04 1.80 1.80 1va3A13 ARG 605 HG2 0.04 0.29 -0.24 -0.04 1.67 1.72 1va3A13 ARG 605 HG3 0.00 0.03 -0.30 -0.04 1.67 1.36 1va3A13 ARG 605 HD2 -0.00 -0.04 -0.06 -0.04 3.22 3.07 1va3A13 ARG 605 HD3 0.02 0.02 -0.06 -0.04 3.22 3.16 1va3A13 PHE 606 H 0.32 0.14 0.21 -0.55 8.34 8.46 1va3A13 PHE 606 HA 0.01 0.24 0.94 -0.75 4.62 5.06 1va3A13 PHE 606 HB2 0.09 -0.02 0.06 -0.04 3.15 3.24 1va3A13 PHE 606 HB3 0.08 -0.02 0.09 -0.04 3.06 3.17 1va3A13 PHE 606 HD2 -0.00 -0.12 -0.26 -0.04 7.28 6.86 1va3A13 PHE 606 HE2 -0.18 0.01 -0.15 -0.04 7.38 7.02 1va3A13 PHE 606 HZ -0.97 0.04 -0.08 -0.04 7.32 6.27 1va3A13 MET 607 H 0.14 0.20 0.11 -0.55 8.47 8.37 1va3A13 MET 607 HA 0.09 0.24 0.75 -0.75 4.52 4.84 1va3A13 MET 607 HB2 0.03 0.03 0.06 -0.04 2.15 2.23 1va3A13 MET 607 HB3 0.07 -0.01 0.14 -0.04 2.03 2.19 1va3A13 MET 607 HG2 0.05 0.00 0.18 -0.04 2.63 2.82 1va3A13 MET 607 HG3 0.02 0.06 0.05 -0.04 2.56 2.65 1va3A13 MET 607 HE3 0.06 -0.01 0.07 -0.04 2.10 2.18 1va3A13 ARG 608 H 0.31 0.15 -0.53 -0.55 8.46 7.83 1va3A13 ARG 608 HA 0.27 0.13 0.44 -0.75 4.34 4.42 1va3A13 ARG 608 HB2 0.22 0.09 -0.44 -0.04 1.90 1.73 1va3A13 ARG 608 HB3 0.19 -0.26 -0.05 -0.04 1.80 1.64 1va3A13 ARG 608 HG2 0.12 -0.02 0.22 -0.04 1.67 1.96 1va3A13 ARG 608 HG3 0.12 0.18 0.13 -0.04 1.67 2.06 1va3A13 ARG 608 HD2 0.05 0.10 0.03 -0.04 3.22 3.36 1va3A13 ARG 608 HD3 -0.02 -0.28 0.04 -0.04 3.22 2.92 1va3A13 SER 609 H 0.06 0.26 0.15 -0.55 8.46 8.39 1va3A13 SER 609 HA -0.22 0.15 0.59 -0.75 4.49 4.26 1va3A13 SER 609 HB2 -0.41 0.02 0.12 -0.04 3.95 3.64 1va3A13 SER 609 HB3 -0.43 0.08 0.00 -0.04 3.93 3.55 1va3A13 ASP 610 H -0.07 0.07 -0.02 -0.55 8.40 7.83 1va3A13 ASP 610 HA -0.12 0.16 0.39 -0.75 4.63 4.31 1va3A13 ASP 610 HB2 -0.11 -0.01 0.13 -0.04 2.71 2.68 1va3A13 ASP 610 HB3 -0.33 0.03 -0.01 -0.04 2.70 2.34 1va3A13 HIS 611 H -0.01 0.06 -0.27 -0.55 8.41 7.65 1va3A13 HIS 611 HA 0.02 0.16 0.54 -0.75 4.63 4.61 1va3A13 HIS 611 HB2 0.14 -0.01 0.02 -0.04 3.26 3.37 1va3A13 HIS 611 HB3 0.16 0.05 -0.02 -0.04 3.20 3.35 1va3A13 HIS 611 HD2 0.08 -0.01 -0.03 -0.04 6.97 6.96 1va3A13 HIS 611 HE1 0.03 0.05 -0.02 -0.04 7.75 7.76 1va3A13 LEU 612 H 0.00 0.18 -0.31 -0.55 8.37 7.69 1va3A13 LEU 612 HA -0.71 0.02 0.33 -0.75 4.35 3.23 1va3A13 LEU 612 HB2 -0.12 0.22 0.23 -0.04 1.64 1.92 1va3A13 LEU 612 HB3 -0.20 0.10 -0.02 -0.04 1.64 1.47 1va3A13 LEU 612 HG -1.10 -0.09 -0.08 -0.04 1.64 0.33 1va3A13 LEU 612 HD13 0.06 -0.02 -0.14 -0.04 0.93 0.80 1va3A13 LEU 612 HD23 -0.41 0.02 -0.09 -0.04 0.89 0.37 1va3A13 SER 613 H -0.08 0.22 -0.82 -0.55 8.46 7.23 1va3A13 SER 613 HA -0.07 0.08 0.48 -0.75 4.49 4.22 1va3A13 SER 613 HB2 -0.09 0.15 0.13 -0.04 3.95 4.10 1va3A13 SER 613 HB3 -0.05 0.03 0.02 -0.04 3.93 3.89 1va3A13 LYS 614 H -0.00 0.29 -0.10 -0.55 8.42 8.06 1va3A13 LYS 614 HA -0.00 0.07 0.44 -0.75 4.32 4.07 1va3A13 LYS 614 HB2 0.05 0.01 0.16 -0.04 1.87 2.04 1va3A13 LYS 614 HB3 0.09 0.07 0.08 -0.04 1.79 1.99 1va3A13 LYS 614 HG2 0.02 -0.03 0.08 -0.04 1.46 1.49 1va3A13 LYS 614 HG3 0.03 0.00 0.05 -0.04 1.46 1.51 1va3A13 LYS 614 HD2 0.09 -0.00 -0.01 -0.04 1.69 1.73 1va3A13 LYS 614 HD3 0.05 -0.00 -0.06 -0.04 1.68 1.62 1va3A13 LYS 614 HE2 0.03 0.01 0.00 -0.04 2.99 2.98 1va3A13 LYS 614 HE3 0.05 -0.00 0.01 -0.04 2.99 3.00 1va3A13 HIS 615 H 0.04 0.26 -0.38 -0.55 8.41 7.78 1va3A13 HIS 615 HA -0.03 0.08 0.42 -0.75 4.63 4.34 1va3A13 HIS 615 HB2 -0.12 0.00 0.04 -0.04 3.26 3.14 1va3A13 HIS 615 HB3 -0.28 0.12 0.07 -0.04 3.20 3.06 1va3A13 HIS 615 HD2 0.18 -0.00 -0.20 -0.04 6.97 6.90 1va3A13 HIS 615 HE1 0.10 0.02 -0.04 -0.04 7.75 7.79 1va3A13 ILE 616 H 0.03 0.42 -0.13 -0.55 8.25 8.02 1va3A13 ILE 616 HA 0.19 0.01 0.39 -0.75 4.18 4.02 1va3A13 ILE 616 HB 0.00 0.12 0.10 -0.04 1.89 2.08 1va3A13 ILE 616 HG12 -0.00 0.29 0.20 -0.04 1.49 1.93 1va3A13 ILE 616 HG13 -0.02 -0.00 0.06 -0.04 1.21 1.21 1va3A13 ILE 616 HG23 0.03 -0.01 -0.01 -0.04 0.93 0.90 1va3A13 ILE 616 HD13 0.11 -0.02 0.07 -0.04 0.88 0.99 1va3A13 LYS 617 H -0.01 0.28 -0.56 -0.55 8.42 7.57 1va3A13 LYS 617 HA -0.01 0.01 0.38 -0.75 4.32 3.95 1va3A13 LYS 617 HB2 -0.02 0.25 0.18 -0.04 1.87 2.24 1va3A13 LYS 617 HB3 -0.02 -0.01 -0.01 -0.04 1.79 1.71 1va3A13 LYS 617 HG2 -0.01 -0.03 0.04 -0.04 1.46 1.42 1va3A13 LYS 617 HG3 -0.01 -0.04 0.06 -0.04 1.46 1.43 1va3A13 LYS 617 HD2 -0.01 0.20 0.04 -0.04 1.69 1.88 1va3A13 LYS 617 HD3 -0.01 -0.05 -0.00 -0.04 1.68 1.57 1va3A13 LYS 617 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1va3A13 LYS 617 HE3 -0.02 -0.05 -0.12 -0.04 2.99 2.76 1va3A13 THR 618 H -0.10 0.35 -0.13 -0.55 8.28 7.85 1va3A13 THR 618 HA -0.06 0.03 0.44 -0.75 4.39 4.05 1va3A13 THR 618 HB -0.12 -0.03 0.11 -0.04 4.32 4.24 1va3A13 THR 618 HG23 -0.41 0.00 0.07 -0.04 1.22 0.84 1va3A13 HIS 619 H -0.08 0.23 -0.37 -0.55 8.41 7.64 1va3A13 HIS 619 HA -0.05 0.03 0.36 -0.75 4.63 4.22 1va3A13 HIS 619 HB2 -0.03 0.02 0.20 -0.04 3.26 3.40 1va3A13 HIS 619 HB3 -0.01 -0.00 -0.03 -0.04 3.20 3.11 1va3A13 HIS 619 HD2 0.19 -0.06 -0.11 -0.04 6.97 6.93 1va3A13 HIS 619 HE1 0.08 0.03 -0.12 -0.04 7.75 7.69 1va3A13 GLN 620 H 0.06 0.39 -0.20 -0.55 8.47 8.17 1va3A13 GLN 620 HA 0.03 0.08 0.59 -0.75 4.36 4.30 1va3A13 GLN 620 HB2 0.02 0.06 0.14 -0.04 2.15 2.33 1va3A13 GLN 620 HB3 0.01 -0.06 -0.12 -0.04 2.02 1.81 1va3A13 GLN 620 HG2 0.02 -0.01 -0.05 -0.04 2.40 2.32 1va3A13 GLN 620 HG3 0.01 -0.04 -0.02 -0.04 2.39 2.30 1va3A13 GLN 620 HE21 0.00 -0.02 -0.04 -0.04 6.97 6.87 1va3A13 GLN 620 HE22 -0.00 -0.03 -0.03 -0.04 7.69 7.59 1va3A13 ASN 621 H 0.00 0.53 0.07 -0.55 8.53 8.58 1va3A13 ASN 621 HA -0.01 -0.04 0.37 -0.75 4.76 4.33 1va3A13 ASN 621 HB2 -0.00 0.17 -0.19 -0.04 2.88 2.81 1va3A13 ASN 621 HB3 0.00 0.16 0.16 -0.04 2.79 3.08 1va3A13 ASN 621 HD21 -0.02 0.01 0.03 -0.04 7.03 7.01 1va3A13 ASN 621 HD22 -0.01 -0.06 -0.03 -0.04 7.74 7.60 1va3A13 LYS 622 H -0.00 0.08 0.07 -0.55 8.42 8.01 1va3A13 LYS 622 HA -0.00 0.08 0.49 -0.75 4.32 4.14 1va3A13 LYS 622 HB2 -0.00 -0.01 0.09 -0.04 1.87 1.91 1va3A13 LYS 622 HB3 -0.00 0.00 0.06 -0.04 1.79 1.81 1va3A13 LYS 622 HG2 -0.00 0.00 0.04 -0.04 1.46 1.45 1va3A13 LYS 622 HG3 -0.00 0.00 -0.00 -0.04 1.46 1.41 1va3A13 LYS 622 HD2 -0.00 0.01 -0.07 -0.04 1.69 1.58 1va3A13 LYS 622 HD3 -0.00 -0.08 -0.22 -0.04 1.68 1.34 1va3A13 LYS 622 HE2 -0.00 -0.00 -0.04 -0.04 2.99 2.91 1va3A13 LYS 622 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.94 1va3A13 LYS 623 H -0.00 0.15 0.11 -0.55 8.42 8.13 1va3A13 LYS 623 HA -0.00 0.23 0.69 -0.75 4.32 4.48 1va3A13 LYS 623 HB2 -0.00 0.05 0.09 -0.04 1.87 1.97 1va3A13 LYS 623 HB3 -0.00 -0.02 0.07 -0.04 1.79 1.79 1va3A13 LYS 623 HG2 -0.00 0.06 -0.18 -0.04 1.46 1.30 1va3A13 LYS 623 HG3 -0.00 0.05 -0.03 -0.04 1.46 1.43 1va3A13 LYS 623 HD2 -0.00 -0.00 -0.01 -0.04 1.69 1.63 1va3A13 LYS 623 HD3 -0.00 -0.03 0.02 -0.04 1.68 1.62 1va3A13 LYS 623 HE2 -0.00 0.04 0.05 -0.04 2.99 3.04 1va3A13 LYS 623 HE3 -0.00 -0.00 -0.00 -0.04 2.99 2.94