============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 3 1.000 -4.534 1.259 -9.206 -99.200 -91.000 TRP 7 1.040 -1.957 -0.988 6.102 -99.200 -91.000 TRP6 7 1.020 -2.740 -1.780 4.023 -99.200 -91.000 TYR 9 0.840 -2.562 9.362 10.545 -99.200 -91.000 PHE 14 1.000 0.713 2.577 -2.069 -99.200 -91.000 HIS 23 0.900 2.615 0.518 1.353 -99.200 -91.000 HIS 27 0.900 1.379 0.138 6.221 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1va2A13 ARG 565 HA 0.04 -0.02 0.21 -0.75 4.34 3.82 1va2A13 ARG 565 HB2 0.07 -0.02 0.10 -0.04 1.90 2.02 1va2A13 ARG 565 HB3 0.04 -0.03 0.18 -0.04 1.80 1.95 1va2A13 ARG 565 HG2 0.23 0.09 0.16 -0.04 1.67 2.11 1va2A13 ARG 565 HG3 0.34 -0.06 0.17 -0.04 1.67 2.07 1va2A13 ARG 565 HD2 0.06 -0.04 0.01 -0.04 3.22 3.21 1va2A13 ARG 565 HD3 0.11 -0.02 -0.26 -0.04 3.22 3.01 1va2A13 PRO 566 HA -0.20 0.13 0.46 -0.51 4.44 4.32 1va2A13 PRO 566 HB2 -0.31 -0.02 0.22 -0.04 2.28 2.13 1va2A13 PRO 566 HB3 -0.22 0.04 0.09 -0.04 2.02 1.90 1va2A13 PRO 566 HG2 -0.94 -0.04 0.00 -0.04 2.03 1.02 1va2A13 PRO 566 HG3 -0.30 0.03 0.06 -0.04 2.03 1.78 1va2A13 PRO 566 HD2 -0.92 0.05 0.06 -0.04 3.68 2.83 1va2A13 PRO 566 HD3 -0.25 0.22 0.13 -0.04 3.65 3.71 1va2A13 PHE 567 H -0.08 0.54 -0.68 -0.55 8.34 7.57 1va2A13 PHE 567 HA 0.06 0.14 0.78 -0.75 4.62 4.84 1va2A13 PHE 567 HB2 0.12 0.17 -0.49 -0.04 3.15 2.90 1va2A13 PHE 567 HB3 0.06 -0.09 -0.40 -0.04 3.06 2.58 1va2A13 PHE 567 HD2 0.03 0.06 -0.21 -0.04 7.28 7.12 1va2A13 PHE 567 HE2 0.02 0.03 -0.02 -0.04 7.38 7.37 1va2A13 PHE 567 HZ 0.02 0.01 -0.01 -0.04 7.32 7.30 1va2A13 MET 568 H 0.15 0.27 -0.06 -0.55 8.47 8.28 1va2A13 MET 568 HA 0.43 0.07 0.81 -0.75 4.52 5.07 1va2A13 MET 568 HB2 0.11 0.01 -0.01 -0.04 2.15 2.22 1va2A13 MET 568 HB3 0.14 0.05 0.00 -0.04 2.03 2.17 1va2A13 MET 568 HG2 0.11 0.03 -0.10 -0.04 2.63 2.63 1va2A13 MET 568 HG3 0.09 -0.14 -0.60 -0.04 2.56 1.86 1va2A13 MET 568 HE3 0.04 -0.01 -0.06 -0.04 2.10 2.03 1va2A13 CYS 569 H 0.40 0.25 0.11 -0.55 8.50 8.72 1va2A13 CYS 569 HA 0.37 0.03 0.46 -0.75 4.58 4.68 1va2A13 CYS 569 HB2 -0.43 0.04 0.09 -0.04 2.97 2.62 1va2A13 CYS 569 HB3 0.01 0.06 0.14 -0.04 2.97 3.14 1va2A13 THR 570 H 0.47 0.14 0.18 -0.55 8.28 8.53 1va2A13 THR 570 HA 0.20 0.19 0.69 -0.75 4.39 4.72 1va2A13 THR 570 HB 0.05 0.02 0.22 -0.04 4.32 4.57 1va2A13 THR 570 HG23 0.09 0.04 0.02 -0.04 1.22 1.32 1va2A13 TRP 571 H 0.78 0.06 -0.65 -0.55 7.97 7.61 1va2A13 TRP 571 HA -0.06 0.11 0.35 -0.75 4.62 4.27 1va2A13 TRP 571 HB2 0.01 -0.02 -0.01 -0.04 3.23 3.18 1va2A13 TRP 571 HB3 -0.13 -0.08 -0.01 -0.04 3.23 2.97 1va2A13 TRP 571 HD1 -0.68 -0.01 -0.01 -0.04 7.22 6.47 1va2A13 TRP 571 HE1 -0.30 0.08 -0.02 -0.04 10.20 9.92 1va2A13 TRP 571 HE3 0.03 -0.20 -0.15 -0.04 7.59 7.23 1va2A13 TRP 571 HZ2 -0.06 0.08 0.00 -0.04 7.44 7.42 1va2A13 TRP 571 HZ3 0.01 -0.06 0.03 -0.04 7.13 7.07 1va2A13 TRP 571 HH2 -0.02 0.05 -0.02 -0.04 7.19 7.16 1va2A13 SER 572 H 0.08 0.11 0.11 -0.55 8.46 8.22 1va2A13 SER 572 HA 0.09 0.12 0.38 -0.75 4.49 4.33 1va2A13 SER 572 HB2 0.15 0.01 0.02 -0.04 3.95 4.09 1va2A13 SER 572 HB3 0.08 0.05 0.08 -0.04 3.93 4.10 1va2A13 TYR 573 H 0.30 0.00 -0.33 -0.55 8.29 7.71 1va2A13 TYR 573 HA 0.12 0.13 0.43 -0.75 4.56 4.48 1va2A13 TYR 573 HB2 0.08 0.01 -0.36 -0.04 3.06 2.75 1va2A13 TYR 573 HB3 0.10 -0.01 0.13 -0.04 2.98 3.16 1va2A13 TYR 573 HD2 0.06 0.11 0.05 -0.04 7.15 7.33 1va2A13 TYR 573 HE2 0.04 -0.00 -0.01 -0.04 6.85 6.83 1va2A13 CYS 574 H 0.14 0.17 -0.06 -0.55 8.50 8.20 1va2A13 CYS 574 HA 0.21 0.22 0.81 -0.75 4.58 5.08 1va2A13 CYS 574 HB2 0.48 -0.07 -0.02 -0.04 2.97 3.32 1va2A13 CYS 574 HB3 0.27 -0.00 0.09 -0.04 2.97 3.28 1va2A13 GLY 575 H 0.01 0.03 0.07 -0.55 8.43 7.99 1va2A13 GLY 575 HA2 -0.08 0.02 0.30 -0.51 4.01 3.74 1va2A13 GLY 575 HA3 -0.11 0.11 0.39 -0.51 4.01 3.89 1va2A13 LYS 576 H -0.00 0.12 -0.02 -0.55 8.42 7.97 1va2A13 LYS 576 HA -0.20 0.12 0.69 -0.75 4.32 4.17 1va2A13 LYS 576 HB2 -0.10 -0.02 -0.37 -0.04 1.87 1.35 1va2A13 LYS 576 HB3 -0.49 -0.05 -0.06 -0.04 1.79 1.14 1va2A13 LYS 576 HG2 -0.33 -0.01 0.11 -0.04 1.46 1.20 1va2A13 LYS 576 HG3 -0.15 0.12 0.01 -0.04 1.46 1.40 1va2A13 LYS 576 HD2 -0.17 -0.05 -0.06 -0.04 1.69 1.36 1va2A13 LYS 576 HD3 -0.48 -0.00 -0.04 -0.04 1.68 1.11 1va2A13 LYS 576 HE2 -0.13 -0.03 -0.01 -0.04 2.99 2.78 1va2A13 LYS 576 HE3 -0.13 0.03 0.02 -0.04 2.99 2.86 1va2A13 ARG 577 H -0.27 0.15 0.13 -0.55 8.46 7.91 1va2A13 ARG 577 HA -0.02 0.09 0.81 -0.75 4.34 4.47 1va2A13 ARG 577 HB2 -0.12 -0.03 0.12 -0.04 1.90 1.83 1va2A13 ARG 577 HB3 -0.06 0.10 0.05 -0.04 1.80 1.85 1va2A13 ARG 577 HG2 0.03 -0.01 0.06 -0.04 1.67 1.71 1va2A13 ARG 577 HG3 -0.03 -0.03 -0.02 -0.04 1.67 1.55 1va2A13 ARG 577 HD2 -0.01 -0.02 0.02 -0.04 3.22 3.18 1va2A13 ARG 577 HD3 0.03 0.12 0.05 -0.04 3.22 3.38 1va2A13 PHE 578 H 0.20 0.64 0.43 -0.55 8.34 9.05 1va2A13 PHE 578 HA -0.04 0.13 0.80 -0.75 4.62 4.76 1va2A13 PHE 578 HB2 0.07 0.04 -0.18 -0.04 3.15 3.04 1va2A13 PHE 578 HB3 -0.05 -0.18 0.11 -0.04 3.06 2.89 1va2A13 PHE 578 HD2 -0.09 -0.05 -0.08 -0.04 7.28 7.01 1va2A13 PHE 578 HE2 -0.37 0.03 -0.04 -0.04 7.38 6.95 1va2A13 PHE 578 HZ -1.94 0.01 -0.12 -0.04 7.32 5.23 1va2A13 THR 579 H 0.10 0.06 0.20 -0.55 8.28 8.09 1va2A13 THR 579 HA 0.31 0.28 0.91 -0.75 4.39 5.13 1va2A13 THR 579 HB -0.02 -0.03 0.04 -0.04 4.32 4.27 1va2A13 THR 579 HG23 0.06 0.01 0.08 -0.04 1.22 1.33 1va2A13 ARG 580 H -0.13 0.03 0.12 -0.55 8.46 7.93 1va2A13 ARG 580 HA -1.19 0.27 0.83 -0.75 4.34 3.49 1va2A13 ARG 580 HB2 -0.17 -0.05 0.08 -0.04 1.90 1.73 1va2A13 ARG 580 HB3 -0.24 -0.09 0.06 -0.04 1.80 1.49 1va2A13 ARG 580 HG2 -0.21 0.06 -0.50 -0.04 1.67 0.97 1va2A13 ARG 580 HG3 -0.12 0.03 -0.05 -0.04 1.67 1.48 1va2A13 ARG 580 HD2 -0.35 -0.07 0.15 -0.04 3.22 2.91 1va2A13 ARG 580 HD3 -0.16 0.11 0.04 -0.04 3.22 3.17 1va2A13 SER 581 H -0.57 0.29 0.11 -0.55 8.46 7.74 1va2A13 SER 581 HA 0.03 0.09 0.35 -0.75 4.49 4.20 1va2A13 SER 581 HB2 0.10 0.07 0.06 -0.04 3.95 4.13 1va2A13 SER 581 HB3 0.17 0.09 0.11 -0.04 3.93 4.26 1va2A13 ASP 582 H -0.13 0.08 -0.27 -0.55 8.40 7.53 1va2A13 ASP 582 HA -0.04 0.12 0.36 -0.75 4.63 4.31 1va2A13 ASP 582 HB2 -0.08 -0.04 0.05 -0.04 2.71 2.60 1va2A13 ASP 582 HB3 -0.04 0.06 -0.07 -0.04 2.70 2.61 1va2A13 GLU 583 H -0.10 0.20 -0.34 -0.55 8.60 7.82 1va2A13 GLU 583 HA -0.01 0.07 0.39 -0.75 4.29 3.99 1va2A13 GLU 583 HB2 0.03 -0.03 0.17 -0.04 2.09 2.22 1va2A13 GLU 583 HB3 -0.02 0.03 0.05 -0.04 1.99 2.01 1va2A13 GLU 583 HG2 0.29 0.02 0.04 -0.04 2.34 2.66 1va2A13 GLU 583 HG3 0.27 0.01 -0.04 -0.04 2.34 2.54 1va2A13 LEU 584 H -0.32 0.26 -0.17 -0.55 8.37 7.60 1va2A13 LEU 584 HA -0.46 0.01 0.31 -0.75 4.35 3.45 1va2A13 LEU 584 HB2 -0.14 0.18 0.08 -0.04 1.64 1.72 1va2A13 LEU 584 HB3 -0.09 0.01 -0.03 -0.04 1.64 1.49 1va2A13 LEU 584 HG -1.23 -0.02 -0.05 -0.04 1.64 0.31 1va2A13 LEU 584 HD13 -0.40 -0.02 -0.17 -0.04 0.93 0.30 1va2A13 LEU 584 HD23 0.04 -0.03 -0.27 -0.04 0.89 0.59 1va2A13 GLN 585 H -0.06 0.29 -0.53 -0.55 8.47 7.62 1va2A13 GLN 585 HA 0.03 0.05 0.42 -0.75 4.36 4.11 1va2A13 GLN 585 HB2 -0.01 0.07 0.16 -0.04 2.15 2.33 1va2A13 GLN 585 HB3 0.01 -0.01 0.05 -0.04 2.02 2.03 1va2A13 GLN 585 HG2 -0.02 0.09 0.16 -0.04 2.40 2.58 1va2A13 GLN 585 HG3 0.00 -0.05 -0.01 -0.04 2.39 2.30 1va2A13 GLN 585 HE21 -0.02 0.32 0.08 -0.04 6.97 7.31 1va2A13 GLN 585 HE22 0.05 -0.05 -0.09 -0.04 7.69 7.57 1va2A13 ARG 586 H -0.02 0.49 0.08 -0.55 8.46 8.45 1va2A13 ARG 586 HA -0.01 0.09 0.51 -0.75 4.34 4.18 1va2A13 ARG 586 HB2 0.01 0.01 0.04 -0.04 1.90 1.92 1va2A13 ARG 586 HB3 0.00 0.01 0.06 -0.04 1.80 1.83 1va2A13 ARG 586 HG2 -0.00 -0.03 0.02 -0.04 1.67 1.62 1va2A13 ARG 586 HG3 -0.01 0.23 0.10 -0.04 1.67 1.95 1va2A13 ARG 586 HD2 -0.01 -0.06 -0.06 -0.04 3.22 3.05 1va2A13 ARG 586 HD3 -0.00 0.01 -0.02 -0.04 3.22 3.17 1va2A13 HIS 587 H 0.03 1.12 0.07 -0.55 8.41 9.09 1va2A13 HIS 587 HA -0.05 0.07 0.41 -0.75 4.63 4.30 1va2A13 HIS 587 HB2 0.09 -0.03 -0.00 -0.04 3.26 3.28 1va2A13 HIS 587 HB3 -0.14 0.16 -0.12 -0.04 3.20 3.05 1va2A13 HIS 587 HD2 -0.58 -0.02 -0.02 -0.04 6.97 6.31 1va2A13 HIS 587 HE1 -0.26 0.01 -0.10 -0.04 7.75 7.36 1va2A13 LYS 588 H -0.16 0.51 -0.23 -0.55 8.42 7.98 1va2A13 LYS 588 HA -0.58 -0.06 0.37 -0.75 4.32 3.29 1va2A13 LYS 588 HB2 0.26 -0.12 0.09 -0.04 1.87 2.05 1va2A13 LYS 588 HB3 -0.22 0.09 0.21 -0.04 1.79 1.82 1va2A13 LYS 588 HG2 0.05 0.16 0.35 -0.04 1.46 1.98 1va2A13 LYS 588 HG3 0.06 0.05 -0.21 -0.04 1.46 1.32 1va2A13 LYS 588 HD2 0.16 -0.01 -0.03 -0.04 1.69 1.77 1va2A13 LYS 588 HD3 0.48 -0.09 -0.03 -0.04 1.68 2.00 1va2A13 LYS 588 HE2 0.46 -0.08 -0.05 -0.04 2.99 3.27 1va2A13 LYS 588 HE3 0.16 0.02 -0.12 -0.04 2.99 3.01 1va2A13 ARG 589 H -0.07 0.22 -0.70 -0.55 8.46 7.35 1va2A13 ARG 589 HA 0.02 -0.01 0.32 -0.75 4.34 3.91 1va2A13 ARG 589 HB2 -0.02 0.01 0.27 -0.04 1.90 2.13 1va2A13 ARG 589 HB3 -0.02 0.02 0.00 -0.04 1.80 1.75 1va2A13 ARG 589 HG2 0.00 -0.07 0.04 -0.04 1.67 1.60 1va2A13 ARG 589 HG3 0.01 -0.01 0.07 -0.04 1.67 1.70 1va2A13 ARG 589 HD2 0.03 -0.03 0.03 -0.04 3.22 3.21 1va2A13 ARG 589 HD3 0.01 0.17 0.05 -0.04 3.22 3.41 1va2A13 THR 590 H -0.14 0.46 -0.73 -0.55 8.28 7.32 1va2A13 THR 590 HA -0.03 0.14 0.88 -0.75 4.39 4.62 1va2A13 THR 590 HB -0.05 0.00 -0.02 -0.04 4.32 4.21 1va2A13 THR 590 HG23 -0.13 0.00 0.03 -0.04 1.22 1.08 1va2A13 HIS 591 H -0.00 0.80 -0.15 -0.55 8.41 8.51 1va2A13 HIS 591 HA -0.14 0.09 0.80 -0.75 4.63 4.62 1va2A13 HIS 591 HB2 -0.38 0.09 0.26 -0.04 3.26 3.19 1va2A13 HIS 591 HB3 0.14 -0.03 0.02 -0.04 3.20 3.30 1va2A13 HIS 591 HD2 -1.55 -0.02 -0.07 -0.04 6.97 5.29 1va2A13 HIS 591 HE1 0.05 0.03 -0.05 -0.04 7.75 7.73 1va2A13 THR 592 H 0.28 0.16 0.15 -0.55 8.28 8.32 1va2A13 THR 592 HA 0.15 0.03 0.34 -0.75 4.39 4.16 1va2A13 THR 592 HB 0.12 0.03 0.10 -0.04 4.32 4.53 1va2A13 THR 592 HG23 0.27 -0.00 -0.12 -0.04 1.22 1.32 1va2A13 GLY 593 H 0.05 0.07 -0.07 -0.55 8.43 7.94 1va2A13 GLY 593 HA2 0.02 0.00 0.22 -0.51 4.01 3.75 1va2A13 GLY 593 HA3 0.04 0.07 0.32 -0.51 4.01 3.93 1va2A13 GLU 594 H 0.03 -0.06 -0.80 -0.55 8.60 7.23 1va2A13 GLU 594 HA 0.01 0.01 0.26 -0.75 4.29 3.82 1va2A13 GLU 594 HB2 0.01 0.20 0.14 -0.04 2.09 2.41 1va2A13 GLU 594 HB3 0.01 0.03 0.16 -0.04 1.99 2.16 1va2A13 GLU 594 HG2 -0.01 -0.05 -0.03 -0.04 2.34 2.20 1va2A13 GLU 594 HG3 0.00 -0.04 -0.26 -0.04 2.34 1.99 1va2A13 LYS 595 H 0.08 0.35 -0.09 -0.55 8.42 8.20 1va2A13 LYS 595 HA 0.08 -0.02 0.17 -0.75 4.32 3.80 1va2A13 LYS 595 HB2 0.04 0.02 -0.34 -0.04 1.87 1.55 1va2A13 LYS 595 HB3 0.03 0.05 0.14 -0.04 1.79 1.98 1va2A13 LYS 595 HG2 0.07 -0.02 0.01 -0.04 1.46 1.48 1va2A13 LYS 595 HG3 0.04 -0.04 -0.01 -0.04 1.46 1.41 1va2A13 LYS 595 HD2 0.03 -0.04 0.02 -0.04 1.69 1.65 1va2A13 LYS 595 HD3 0.03 0.05 0.05 -0.04 1.68 1.78 1va2A13 LYS 595 HE2 0.05 0.02 0.02 -0.04 2.99 3.03 1va2A13 LYS 595 HE3 0.03 -0.04 0.00 -0.04 2.99 2.94