============================================================================= 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 -1.096 1.498 -10.442 -99.200 -91.000 PHE 12 1.000 2.808 -3.623 -2.663 -99.200 -91.000 HIS 17 0.900 -2.175 -7.650 -2.466 -99.200 -91.000 HIS 21 0.900 1.840 -2.573 1.753 -99.200 -91.000 HIS 25 0.900 2.394 0.376 5.647 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1va3A19 LYS 595 HA 0.12 -0.10 0.21 -0.75 4.32 3.80 1va3A19 LYS 595 HB2 0.04 0.02 0.03 -0.04 1.87 1.92 1va3A19 LYS 595 HB3 0.04 -0.00 -0.04 -0.04 1.79 1.74 1va3A19 LYS 595 HG2 0.09 0.11 -0.04 -0.04 1.46 1.58 1va3A19 LYS 595 HG3 0.25 -0.14 0.04 -0.04 1.46 1.57 1va3A19 LYS 595 HD2 0.08 -0.02 -0.05 -0.04 1.69 1.66 1va3A19 LYS 595 HD3 0.08 -0.02 0.01 -0.04 1.68 1.72 1va3A19 LYS 595 HE2 0.04 -0.01 -0.05 -0.04 2.99 2.92 1va3A19 LYS 595 HE3 0.03 0.01 -0.03 -0.04 2.99 2.96 1va3A19 LYS 596 H 0.20 0.12 0.03 -0.55 8.42 8.21 1va3A19 LYS 596 HA -0.16 0.26 0.84 -0.75 4.32 4.50 1va3A19 LYS 596 HB2 -0.14 -0.00 0.04 -0.04 1.87 1.73 1va3A19 LYS 596 HB3 -0.78 -0.04 0.14 -0.04 1.79 1.07 1va3A19 LYS 596 HG2 -0.29 -0.03 0.11 -0.04 1.46 1.22 1va3A19 LYS 596 HG3 -0.15 0.08 0.05 -0.04 1.46 1.39 1va3A19 LYS 596 HD2 -0.12 -0.03 0.02 -0.04 1.69 1.51 1va3A19 LYS 596 HD3 -0.11 -0.01 0.02 -0.04 1.68 1.53 1va3A19 LYS 596 HE2 -0.05 -0.01 -0.01 -0.04 2.99 2.88 1va3A19 LYS 596 HE3 -0.06 0.06 -0.05 -0.04 2.99 2.90 1va3A19 PHE 597 H 0.12 0.19 -0.43 -0.55 8.34 7.67 1va3A19 PHE 597 HA 0.00 0.15 0.71 -0.75 4.62 4.72 1va3A19 PHE 597 HB2 0.04 0.29 0.13 -0.04 3.15 3.56 1va3A19 PHE 597 HB3 0.05 -0.05 -0.17 -0.04 3.06 2.86 1va3A19 PHE 597 HD2 0.03 -0.06 -0.14 -0.04 7.28 7.08 1va3A19 PHE 597 HE2 0.02 -0.01 -0.03 -0.04 7.38 7.32 1va3A19 PHE 597 HZ 0.02 0.03 -0.03 -0.04 7.32 7.29 1va3A19 ALA 598 H -0.01 0.22 0.04 -0.55 8.40 8.11 1va3A19 ALA 598 HA -0.18 0.07 0.90 -0.75 4.34 4.39 1va3A19 ALA 598 HB3 -0.08 0.05 -0.07 -0.04 1.41 1.27 1va3A19 CYS 599 H -0.17 0.43 0.16 -0.55 8.50 8.38 1va3A19 CYS 599 HA -0.01 0.19 0.96 -0.75 4.58 4.97 1va3A19 CYS 599 HB2 -0.24 0.10 0.02 -0.04 2.97 2.81 1va3A19 CYS 599 HB3 0.05 -0.17 0.03 -0.04 2.97 2.84 1va3A19 PRO 600 HA -0.03 0.15 0.48 -0.51 4.44 4.54 1va3A19 PRO 600 HB2 -0.02 0.04 0.02 -0.04 2.28 2.28 1va3A19 PRO 600 HB3 -0.01 0.02 0.07 -0.04 2.02 2.06 1va3A19 PRO 600 HG2 0.00 0.04 0.03 -0.04 2.03 2.07 1va3A19 PRO 600 HG3 0.01 0.04 0.07 -0.04 2.03 2.11 1va3A19 PRO 600 HD2 0.06 0.04 0.25 -0.04 3.68 3.99 1va3A19 PRO 600 HD3 0.02 0.23 0.23 -0.04 3.65 4.08 1va3A19 GLU 601 H -0.03 0.02 -0.14 -0.55 8.60 7.91 1va3A19 GLU 601 HA -0.11 0.17 0.68 -0.75 4.29 4.28 1va3A19 GLU 601 HB2 -0.56 -0.04 0.04 -0.04 2.09 1.49 1va3A19 GLU 601 HB3 -0.47 0.04 0.05 -0.04 1.99 1.56 1va3A19 GLU 601 HG2 -0.13 0.03 -0.01 -0.04 2.34 2.19 1va3A19 GLU 601 HG3 -0.07 -0.08 -0.09 -0.04 2.34 2.06 1va3A19 CYS 602 H -0.00 0.02 -0.22 -0.55 8.50 7.76 1va3A19 CYS 602 HA 0.00 0.23 0.78 -0.75 4.58 4.84 1va3A19 CYS 602 HB2 0.12 -0.02 0.15 -0.04 2.97 3.19 1va3A19 CYS 602 HB3 0.20 0.05 -0.14 -0.04 2.97 3.04 1va3A19 PRO 603 HA -0.04 0.20 0.59 -0.51 4.44 4.68 1va3A19 PRO 603 HB2 -0.02 0.01 0.02 -0.04 2.28 2.25 1va3A19 PRO 603 HB3 -0.01 0.05 0.06 -0.04 2.02 2.07 1va3A19 PRO 603 HG2 0.01 0.01 0.03 -0.04 2.03 2.04 1va3A19 PRO 603 HG3 0.00 0.06 0.06 -0.04 2.03 2.11 1va3A19 PRO 603 HD2 0.04 0.01 0.21 -0.04 3.68 3.90 1va3A19 PRO 603 HD3 0.02 0.18 0.23 -0.04 3.65 4.04 1va3A19 LYS 604 H -0.02 0.03 -0.08 -0.55 8.42 7.79 1va3A19 LYS 604 HA -0.10 0.04 0.42 -0.75 4.32 3.93 1va3A19 LYS 604 HB2 -0.09 -0.04 0.01 -0.04 1.87 1.72 1va3A19 LYS 604 HB3 -0.17 0.04 -0.02 -0.04 1.79 1.60 1va3A19 LYS 604 HG2 0.07 0.03 0.03 -0.04 1.46 1.55 1va3A19 LYS 604 HG3 0.03 -0.03 0.05 -0.04 1.46 1.47 1va3A19 LYS 604 HD2 0.16 -0.01 0.02 -0.04 1.69 1.82 1va3A19 LYS 604 HD3 0.31 -0.00 -0.02 -0.04 1.68 1.93 1va3A19 LYS 604 HE2 0.13 -0.00 -0.01 -0.04 2.99 3.07 1va3A19 LYS 604 HE3 0.08 0.00 0.00 -0.04 2.99 3.04 1va3A19 ARG 605 H -0.24 0.16 0.24 -0.55 8.46 8.06 1va3A19 ARG 605 HA -0.50 0.10 1.00 -0.75 4.34 4.19 1va3A19 ARG 605 HB2 -0.09 -0.05 0.07 -0.04 1.90 1.79 1va3A19 ARG 605 HB3 -0.09 0.09 0.10 -0.04 1.80 1.86 1va3A19 ARG 605 HG2 -0.10 -0.03 -0.04 -0.04 1.67 1.46 1va3A19 ARG 605 HG3 -0.15 0.16 -0.51 -0.04 1.67 1.14 1va3A19 ARG 605 HD2 -0.04 -0.04 -0.01 -0.04 3.22 3.09 1va3A19 ARG 605 HD3 -0.05 0.01 -0.02 -0.04 3.22 3.12 1va3A19 PHE 606 H -0.16 0.59 0.33 -0.55 8.34 8.54 1va3A19 PHE 606 HA -0.03 0.18 0.88 -0.75 4.62 4.90 1va3A19 PHE 606 HB2 -0.02 0.05 -0.01 -0.04 3.15 3.13 1va3A19 PHE 606 HB3 -0.05 -0.09 0.10 -0.04 3.06 2.98 1va3A19 PHE 606 HD2 -0.10 0.08 -0.10 -0.04 7.28 7.12 1va3A19 PHE 606 HE2 -0.51 -0.00 -0.14 -0.04 7.38 6.69 1va3A19 PHE 606 HZ -0.16 0.02 -0.14 -0.04 7.32 6.99 1va3A19 MET 607 H 0.11 0.16 0.10 -0.55 8.47 8.29 1va3A19 MET 607 HA -0.06 0.22 0.83 -0.75 4.52 4.76 1va3A19 MET 607 HB2 -0.01 -0.01 0.15 -0.04 2.15 2.23 1va3A19 MET 607 HB3 -0.08 0.01 0.25 -0.04 2.03 2.17 1va3A19 MET 607 HG2 0.01 0.03 0.03 -0.04 2.63 2.65 1va3A19 MET 607 HG3 0.03 0.00 -0.16 -0.04 2.56 2.39 1va3A19 MET 607 HE3 0.02 0.01 -0.01 -0.04 2.10 2.08 1va3A19 ARG 608 H -0.05 0.26 -0.47 -0.55 8.46 7.65 1va3A19 ARG 608 HA -0.57 0.11 0.46 -0.75 4.34 3.58 1va3A19 ARG 608 HB2 -0.06 -0.01 -0.31 -0.04 1.90 1.48 1va3A19 ARG 608 HB3 -0.04 -0.24 -0.03 -0.04 1.80 1.44 1va3A19 ARG 608 HG2 -0.11 -0.09 0.12 -0.04 1.67 1.55 1va3A19 ARG 608 HG3 -0.22 0.28 0.37 -0.04 1.67 2.06 1va3A19 ARG 608 HD2 -0.07 0.06 -0.04 -0.04 3.22 3.12 1va3A19 ARG 608 HD3 -0.05 -0.07 -0.01 -0.04 3.22 3.05 1va3A19 SER 609 H -0.04 0.24 0.15 -0.55 8.46 8.26 1va3A19 SER 609 HA 0.27 0.18 0.61 -0.75 4.49 4.79 1va3A19 SER 609 HB2 0.34 0.01 0.14 -0.04 3.95 4.39 1va3A19 SER 609 HB3 0.17 0.05 -0.02 -0.04 3.93 4.10 1va3A19 ASP 610 H 0.03 0.07 -0.04 -0.55 8.40 7.91 1va3A19 ASP 610 HA 0.04 0.14 0.38 -0.75 4.63 4.44 1va3A19 ASP 610 HB2 -0.02 -0.05 0.10 -0.04 2.71 2.69 1va3A19 ASP 610 HB3 -0.04 0.08 -0.04 -0.04 2.70 2.66 1va3A19 HIS 611 H 0.09 0.10 -0.30 -0.55 8.41 7.75 1va3A19 HIS 611 HA -0.04 0.12 0.45 -0.75 4.63 4.41 1va3A19 HIS 611 HB2 -0.11 -0.02 0.03 -0.04 3.26 3.11 1va3A19 HIS 611 HB3 -0.23 0.08 -0.10 -0.04 3.20 2.90 1va3A19 HIS 611 HD2 -0.17 0.01 -0.02 -0.04 6.97 6.74 1va3A19 HIS 611 HE1 -0.09 0.04 -0.02 -0.04 7.75 7.63 1va3A19 LEU 612 H 0.17 0.14 -0.46 -0.55 8.37 7.68 1va3A19 LEU 612 HA 0.25 0.02 0.30 -0.75 4.35 4.17 1va3A19 LEU 612 HB2 0.19 0.11 0.18 -0.04 1.64 2.08 1va3A19 LEU 612 HB3 0.16 0.02 0.00 -0.04 1.64 1.78 1va3A19 LEU 612 HG 0.37 0.00 -0.04 -0.04 1.64 1.93 1va3A19 LEU 612 HD13 0.19 -0.01 -0.11 -0.04 0.93 0.95 1va3A19 LEU 612 HD23 0.07 -0.01 -0.16 -0.04 0.89 0.75 1va3A19 SER 613 H 0.12 0.31 -0.71 -0.55 8.46 7.63 1va3A19 SER 613 HA 0.09 0.06 0.44 -0.75 4.49 4.33 1va3A19 SER 613 HB2 0.06 0.13 0.17 -0.04 3.95 4.27 1va3A19 SER 613 HB3 0.05 0.00 0.05 -0.04 3.93 3.99 1va3A19 LYS 614 H 0.12 0.28 -0.06 -0.55 8.42 8.20 1va3A19 LYS 614 HA 0.05 0.10 0.52 -0.75 4.32 4.23 1va3A19 LYS 614 HB2 0.17 0.06 0.11 -0.04 1.87 2.18 1va3A19 LYS 614 HB3 0.06 0.01 0.05 -0.04 1.79 1.87 1va3A19 LYS 614 HG2 0.01 0.02 0.02 -0.04 1.46 1.47 1va3A19 LYS 614 HG3 0.03 -0.05 0.03 -0.04 1.46 1.43 1va3A19 LYS 614 HD2 -0.07 -0.02 0.06 -0.04 1.69 1.62 1va3A19 LYS 614 HD3 -0.04 0.00 0.01 -0.04 1.68 1.62 1va3A19 LYS 614 HE2 -0.05 0.01 -0.00 -0.04 2.99 2.91 1va3A19 LYS 614 HE3 -0.15 -0.03 -0.02 -0.04 2.99 2.75 1va3A19 HIS 615 H 0.21 0.39 -0.19 -0.55 8.41 8.28 1va3A19 HIS 615 HA -0.04 0.10 0.46 -0.75 4.63 4.39 1va3A19 HIS 615 HB2 -0.04 -0.00 -0.03 -0.04 3.26 3.15 1va3A19 HIS 615 HB3 0.18 -0.02 0.04 -0.04 3.20 3.37 1va3A19 HIS 615 HD2 0.09 0.02 -0.49 -0.04 6.97 6.55 1va3A19 HIS 615 HE1 0.17 -0.01 -0.08 -0.04 7.75 7.79 1va3A19 ILE 616 H 0.24 0.66 -0.06 -0.55 8.25 8.54 1va3A19 ILE 616 HA 0.34 0.03 0.48 -0.75 4.18 4.27 1va3A19 ILE 616 HB 0.14 0.07 0.15 -0.04 1.89 2.21 1va3A19 ILE 616 HG12 0.21 -0.09 0.07 -0.04 1.49 1.64 1va3A19 ILE 616 HG13 0.25 -0.05 0.15 -0.04 1.21 1.52 1va3A19 ILE 616 HG23 0.13 -0.02 -0.01 -0.04 0.93 0.98 1va3A19 ILE 616 HD13 0.12 -0.01 -0.04 -0.04 0.88 0.91 1va3A19 LYS 617 H 0.09 0.41 -0.18 -0.55 8.42 8.19 1va3A19 LYS 617 HA 0.06 0.02 0.40 -0.75 4.32 4.05 1va3A19 LYS 617 HB2 0.03 -0.04 0.04 -0.04 1.87 1.86 1va3A19 LYS 617 HB3 0.05 0.04 0.17 -0.04 1.79 2.01 1va3A19 LYS 617 HG2 0.04 -0.08 0.10 -0.04 1.46 1.47 1va3A19 LYS 617 HG3 0.05 -0.09 0.09 -0.04 1.46 1.47 1va3A19 LYS 617 HD2 0.01 0.12 0.04 -0.04 1.69 1.82 1va3A19 LYS 617 HD3 0.02 0.02 -0.42 -0.04 1.68 1.25 1va3A19 LYS 617 HE2 0.02 -0.06 0.01 -0.04 2.99 2.92 1va3A19 LYS 617 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.92 1va3A19 THR 618 H 0.01 0.28 -0.41 -0.55 8.28 7.60 1va3A19 THR 618 HA -0.00 0.07 0.43 -0.75 4.39 4.13 1va3A19 THR 618 HB -0.04 0.02 0.12 -0.04 4.32 4.38 1va3A19 THR 618 HG23 -0.23 0.01 0.04 -0.04 1.22 1.01 1va3A19 HIS 619 H 0.03 0.20 -0.52 -0.55 8.41 7.58 1va3A19 HIS 619 HA -0.03 -0.03 0.30 -0.75 4.63 4.12 1va3A19 HIS 619 HB2 0.05 0.15 0.24 -0.04 3.26 3.66 1va3A19 HIS 619 HB3 0.03 -0.07 -0.04 -0.04 3.20 3.08 1va3A19 HIS 619 HD2 0.24 -0.08 -0.05 -0.04 6.97 7.04 1va3A19 HIS 619 HE1 0.03 -0.02 -0.07 -0.04 7.75 7.65 1va3A19 GLN 620 H 0.09 0.28 -0.62 -0.55 8.47 7.68 1va3A19 GLN 620 HA 0.05 -0.10 0.38 -0.75 4.36 3.94 1va3A19 GLN 620 HB2 0.05 0.09 0.14 -0.04 2.15 2.38 1va3A19 GLN 620 HB3 0.03 0.00 0.07 -0.04 2.02 2.08 1va3A19 GLN 620 HG2 0.03 -0.06 0.03 -0.04 2.40 2.36 1va3A19 GLN 620 HG3 0.03 -0.05 0.00 -0.04 2.39 2.33 1va3A19 GLN 620 HE21 0.02 -0.06 -0.07 -0.04 6.97 6.82 1va3A19 GLN 620 HE22 0.01 0.03 -0.06 -0.04 7.69 7.64 1va3A19 ASN 621 H 0.03 0.06 0.25 -0.55 8.53 8.32 1va3A19 ASN 621 HA 0.02 0.06 0.41 -0.75 4.76 4.50 1va3A19 ASN 621 HB2 0.02 0.06 0.19 -0.04 2.88 3.10 1va3A19 ASN 621 HB3 0.01 -0.07 0.14 -0.04 2.79 2.83 1va3A19 ASN 621 HD21 0.01 -0.03 -0.05 -0.04 7.03 6.91 1va3A19 ASN 621 HD22 0.01 -0.01 -0.06 -0.04 7.74 7.64 1va3A19 LYS 622 H 0.01 0.20 0.13 -0.55 8.42 8.21 1va3A19 LYS 622 HA 0.01 0.10 0.91 -0.75 4.32 4.59 1va3A19 LYS 622 HB2 0.01 0.13 -0.07 -0.04 1.87 1.90 1va3A19 LYS 622 HB3 0.01 0.00 0.22 -0.04 1.79 1.98 1va3A19 LYS 622 HG2 0.01 0.02 -0.10 -0.04 1.46 1.34 1va3A19 LYS 622 HG3 0.01 -0.03 0.01 -0.04 1.46 1.40 1va3A19 LYS 622 HD2 0.01 0.05 0.00 -0.04 1.69 1.71 1va3A19 LYS 622 HD3 0.01 -0.02 0.01 -0.04 1.68 1.64 1va3A19 LYS 622 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.92 1va3A19 LYS 622 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 1va3A19 LYS 623 H 0.01 0.16 -0.09 -0.55 8.42 7.95 1va3A19 LYS 623 HA 0.01 0.21 0.56 -0.75 4.32 4.34 1va3A19 LYS 623 HB2 0.01 0.00 -0.01 -0.04 1.87 1.82 1va3A19 LYS 623 HB3 0.00 0.01 0.06 -0.04 1.79 1.83 1va3A19 LYS 623 HG2 0.00 -0.00 0.03 -0.04 1.46 1.45 1va3A19 LYS 623 HG3 0.00 0.04 0.02 -0.04 1.46 1.48 1va3A19 LYS 623 HD2 0.00 0.00 -0.02 -0.04 1.69 1.63 1va3A19 LYS 623 HD3 0.00 -0.01 0.00 -0.04 1.68 1.64 1va3A19 LYS 623 HE2 0.00 0.01 -0.01 -0.04 2.99 2.96 1va3A19 LYS 623 HE3 0.00 -0.00 -0.00 -0.04 2.99 2.94