============================================================================= 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 -5.068 0.441 -8.110 -99.200 -91.000 TRP 7 1.040 -2.082 -0.171 5.992 -99.200 -91.000 TRP6 7 1.020 -2.920 -1.554 4.278 -99.200 -91.000 TYR 9 0.840 -2.478 10.205 10.423 -99.200 -91.000 PHE 14 1.000 1.490 2.597 -2.537 -99.200 -91.000 HIS 23 0.900 3.120 0.913 1.180 -99.200 -91.000 HIS 27 0.900 2.414 1.030 6.106 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1va2A31 ARG 565 HA -0.15 -0.02 0.20 -0.75 4.34 3.61 1va2A31 ARG 565 HB2 0.17 0.05 0.09 -0.04 1.90 2.17 1va2A31 ARG 565 HB3 -0.11 -0.03 0.03 -0.04 1.80 1.65 1va2A31 ARG 565 HG2 0.08 -0.03 0.13 -0.04 1.67 1.81 1va2A31 ARG 565 HG3 0.24 0.17 0.19 -0.04 1.67 2.23 1va2A31 ARG 565 HD2 0.09 -0.01 0.08 -0.04 3.22 3.34 1va2A31 ARG 565 HD3 0.00 -0.00 0.08 -0.04 3.22 3.26 1va2A31 PRO 566 HA -0.25 0.14 0.47 -0.51 4.44 4.29 1va2A31 PRO 566 HB2 -0.28 -0.01 0.22 -0.04 2.28 2.17 1va2A31 PRO 566 HB3 -0.23 0.04 0.09 -0.04 2.02 1.87 1va2A31 PRO 566 HG2 -0.86 -0.02 -0.00 -0.04 2.03 1.11 1va2A31 PRO 566 HG3 -0.31 0.03 0.06 -0.04 2.03 1.78 1va2A31 PRO 566 HD2 -1.21 0.07 0.05 -0.04 3.68 2.55 1va2A31 PRO 566 HD3 -0.35 0.13 0.13 -0.04 3.65 3.52 1va2A31 PHE 567 H -0.21 0.57 -0.70 -0.55 8.34 7.45 1va2A31 PHE 567 HA 0.01 0.13 0.82 -0.75 4.62 4.83 1va2A31 PHE 567 HB2 0.09 0.02 -0.34 -0.04 3.15 2.88 1va2A31 PHE 567 HB3 0.04 -0.05 -0.24 -0.04 3.06 2.76 1va2A31 PHE 567 HD2 0.02 0.06 -0.40 -0.04 7.28 6.93 1va2A31 PHE 567 HE2 0.01 0.12 -0.07 -0.04 7.38 7.39 1va2A31 PHE 567 HZ 0.01 0.03 -0.03 -0.04 7.32 7.29 1va2A31 MET 568 H 0.07 0.24 -0.05 -0.55 8.47 8.17 1va2A31 MET 568 HA 0.04 0.08 0.83 -0.75 4.52 4.71 1va2A31 MET 568 HB2 -0.09 0.02 -0.10 -0.04 2.15 1.93 1va2A31 MET 568 HB3 -0.05 0.08 -0.06 -0.04 2.03 1.96 1va2A31 MET 568 HG2 -0.04 -0.05 -0.17 -0.04 2.63 2.33 1va2A31 MET 568 HG3 -0.07 -0.02 0.07 -0.04 2.56 2.50 1va2A31 MET 568 HE3 -0.05 0.00 -0.04 -0.04 2.10 1.97 1va2A31 CYS 569 H 0.13 0.24 0.04 -0.55 8.50 8.36 1va2A31 CYS 569 HA -0.64 0.03 0.51 -0.75 4.58 3.73 1va2A31 CYS 569 HB2 -0.14 -0.02 0.07 -0.04 2.97 2.84 1va2A31 CYS 569 HB3 0.21 0.10 0.15 -0.04 2.97 3.39 1va2A31 THR 570 H -0.48 0.31 0.18 -0.55 8.28 7.74 1va2A31 THR 570 HA -0.26 -0.04 0.83 -0.75 4.39 4.17 1va2A31 THR 570 HB -0.15 -0.02 0.06 -0.04 4.32 4.17 1va2A31 THR 570 HG23 -0.15 0.07 -0.36 -0.04 1.22 0.74 1va2A31 TRP 571 H -1.04 0.10 -0.15 -0.55 7.97 6.34 1va2A31 TRP 571 HA -0.01 0.09 0.34 -0.75 4.62 4.29 1va2A31 TRP 571 HB2 -0.06 -0.23 0.16 -0.04 3.23 3.07 1va2A31 TRP 571 HB3 -0.04 0.09 0.07 -0.04 3.23 3.31 1va2A31 TRP 571 HD1 -0.43 0.00 -0.02 -0.04 7.22 6.73 1va2A31 TRP 571 HE1 -0.89 0.06 -0.01 -0.04 10.20 9.32 1va2A31 TRP 571 HE3 -0.01 0.04 0.02 -0.04 7.59 7.60 1va2A31 TRP 571 HZ2 0.04 0.03 0.04 -0.04 7.44 7.51 1va2A31 TRP 571 HZ3 0.02 0.03 -0.01 -0.04 7.13 7.13 1va2A31 TRP 571 HH2 0.03 0.03 -0.02 -0.04 7.19 7.19 1va2A31 SER 572 H 0.31 -0.02 0.00 -0.55 8.46 8.20 1va2A31 SER 572 HA 0.13 0.27 0.88 -0.75 4.49 5.01 1va2A31 SER 572 HB2 0.17 -0.07 0.08 -0.04 3.95 4.10 1va2A31 SER 572 HB3 0.16 0.06 -0.06 -0.04 3.93 4.05 1va2A31 TYR 573 H 0.21 -0.03 -0.08 -0.55 8.29 7.84 1va2A31 TYR 573 HA 0.03 0.12 0.38 -0.75 4.56 4.35 1va2A31 TYR 573 HB2 0.05 0.06 -0.36 -0.04 3.06 2.76 1va2A31 TYR 573 HB3 0.06 0.01 0.11 -0.04 2.98 3.12 1va2A31 TYR 573 HD2 0.03 0.05 -0.02 -0.04 7.15 7.17 1va2A31 TYR 573 HE2 0.02 0.00 -0.03 -0.04 6.85 6.80 1va2A31 CYS 574 H -0.01 0.04 -0.06 -0.55 8.50 7.93 1va2A31 CYS 574 HA 0.25 0.19 0.62 -0.75 4.58 4.89 1va2A31 CYS 574 HB2 -0.03 -0.14 0.01 -0.04 2.97 2.76 1va2A31 CYS 574 HB3 -0.14 0.07 0.24 -0.04 2.97 3.11 1va2A31 GLY 575 H -0.10 -0.03 0.04 -0.55 8.43 7.78 1va2A31 GLY 575 HA2 -0.12 -0.02 0.27 -0.51 4.01 3.62 1va2A31 GLY 575 HA3 -0.06 0.11 0.35 -0.51 4.01 3.91 1va2A31 LYS 576 H -0.13 0.13 -0.09 -0.55 8.42 7.77 1va2A31 LYS 576 HA -0.19 0.04 0.51 -0.75 4.32 3.93 1va2A31 LYS 576 HB2 -0.07 0.15 -0.50 -0.04 1.87 1.40 1va2A31 LYS 576 HB3 -0.31 -0.09 -0.06 -0.04 1.79 1.30 1va2A31 LYS 576 HG2 -0.46 0.06 0.01 -0.04 1.46 1.03 1va2A31 LYS 576 HG3 -0.17 0.06 0.13 -0.04 1.46 1.44 1va2A31 LYS 576 HD2 -0.03 0.02 -0.06 -0.04 1.69 1.58 1va2A31 LYS 576 HD3 -0.33 -0.06 -0.05 -0.04 1.68 1.20 1va2A31 LYS 576 HE2 -0.09 -0.04 0.00 -0.04 2.99 2.82 1va2A31 LYS 576 HE3 -0.08 0.03 0.03 -0.04 2.99 2.94 1va2A31 ARG 577 H -0.25 0.14 0.11 -0.55 8.46 7.92 1va2A31 ARG 577 HA -0.16 0.04 0.81 -0.75 4.34 4.27 1va2A31 ARG 577 HB2 -0.14 -0.04 0.11 -0.04 1.90 1.79 1va2A31 ARG 577 HB3 -0.09 0.14 0.06 -0.04 1.80 1.87 1va2A31 ARG 577 HG2 -0.07 0.12 0.03 -0.04 1.67 1.72 1va2A31 ARG 577 HG3 -0.10 -0.09 -0.07 -0.04 1.67 1.37 1va2A31 ARG 577 HD2 -0.09 -0.04 -0.02 -0.04 3.22 3.02 1va2A31 ARG 577 HD3 -0.07 0.06 -0.01 -0.04 3.22 3.16 1va2A31 PHE 578 H 0.06 0.81 0.50 -0.55 8.34 9.15 1va2A31 PHE 578 HA -0.02 0.14 0.83 -0.75 4.62 4.81 1va2A31 PHE 578 HB2 0.03 0.00 -0.20 -0.04 3.15 2.94 1va2A31 PHE 578 HB3 -0.01 -0.18 0.06 -0.04 3.06 2.89 1va2A31 PHE 578 HD2 -0.11 -0.15 -0.04 -0.04 7.28 6.93 1va2A31 PHE 578 HE2 -0.46 0.01 -0.06 -0.04 7.38 6.83 1va2A31 PHE 578 HZ -1.29 0.05 -0.11 -0.04 7.32 5.93 1va2A31 THR 579 H 0.26 0.06 0.19 -0.55 8.28 8.24 1va2A31 THR 579 HA 0.30 0.32 0.93 -0.75 4.39 5.18 1va2A31 THR 579 HB 0.10 -0.04 0.04 -0.04 4.32 4.37 1va2A31 THR 579 HG23 0.10 0.02 0.10 -0.04 1.22 1.39 1va2A31 ARG 580 H 0.05 0.04 0.11 -0.55 8.46 8.10 1va2A31 ARG 580 HA -0.51 0.26 0.85 -0.75 4.34 4.19 1va2A31 ARG 580 HB2 -0.13 -0.08 0.07 -0.04 1.90 1.73 1va2A31 ARG 580 HB3 -0.19 -0.04 0.07 -0.04 1.80 1.60 1va2A31 ARG 580 HG2 0.00 -0.09 -0.47 -0.04 1.67 1.07 1va2A31 ARG 580 HG3 -0.03 0.04 -0.05 -0.04 1.67 1.58 1va2A31 ARG 580 HD2 -0.09 -0.09 0.11 -0.04 3.22 3.10 1va2A31 ARG 580 HD3 0.03 0.34 -0.00 -0.04 3.22 3.54 1va2A31 SER 581 H -0.96 0.28 0.11 -0.55 8.46 7.34 1va2A31 SER 581 HA -0.45 0.10 0.37 -0.75 4.49 3.76 1va2A31 SER 581 HB2 -0.50 0.08 0.10 -0.04 3.95 3.59 1va2A31 SER 581 HB3 -0.24 0.01 0.05 -0.04 3.93 3.72 1va2A31 ASP 582 H -0.24 0.11 -0.15 -0.55 8.40 7.57 1va2A31 ASP 582 HA -0.10 0.11 0.34 -0.75 4.63 4.23 1va2A31 ASP 582 HB2 -0.12 -0.04 0.05 -0.04 2.71 2.56 1va2A31 ASP 582 HB3 -0.08 0.07 -0.05 -0.04 2.70 2.59 1va2A31 GLU 583 H -0.24 0.15 -0.51 -0.55 8.60 7.46 1va2A31 GLU 583 HA -0.18 0.07 0.38 -0.75 4.29 3.80 1va2A31 GLU 583 HB2 -0.24 -0.03 0.16 -0.04 2.09 1.94 1va2A31 GLU 583 HB3 -1.07 0.02 0.07 -0.04 1.99 0.97 1va2A31 GLU 583 HG2 0.18 0.01 0.05 -0.04 2.34 2.53 1va2A31 GLU 583 HG3 -0.38 0.03 -0.03 -0.04 2.34 1.91 1va2A31 LEU 584 H -0.45 0.29 -0.10 -0.55 8.37 7.56 1va2A31 LEU 584 HA -0.10 0.02 0.34 -0.75 4.35 3.85 1va2A31 LEU 584 HB2 -0.02 0.14 0.04 -0.04 1.64 1.76 1va2A31 LEU 584 HB3 0.10 -0.02 0.03 -0.04 1.64 1.72 1va2A31 LEU 584 HG -0.53 -0.03 -0.04 -0.04 1.64 1.00 1va2A31 LEU 584 HD13 -0.08 0.07 0.00 -0.04 0.93 0.89 1va2A31 LEU 584 HD23 0.06 -0.03 -0.14 -0.04 0.89 0.74 1va2A31 GLN 585 H -0.08 0.30 -0.47 -0.55 8.47 7.68 1va2A31 GLN 585 HA 0.05 0.04 0.39 -0.75 4.36 4.09 1va2A31 GLN 585 HB2 -0.04 0.14 0.21 -0.04 2.15 2.42 1va2A31 GLN 585 HB3 -0.01 0.01 -0.01 -0.04 2.02 1.97 1va2A31 GLN 585 HG2 -0.02 -0.05 -0.03 -0.04 2.40 2.25 1va2A31 GLN 585 HG3 0.00 0.01 0.00 -0.04 2.39 2.37 1va2A31 GLN 585 HE21 -0.05 0.44 0.06 -0.04 6.97 7.37 1va2A31 GLN 585 HE22 0.03 -0.08 -0.06 -0.04 7.69 7.54 1va2A31 ARG 586 H -0.03 0.51 0.05 -0.55 8.46 8.44 1va2A31 ARG 586 HA 0.01 0.09 0.54 -0.75 4.34 4.22 1va2A31 ARG 586 HB2 0.01 -0.00 0.04 -0.04 1.90 1.91 1va2A31 ARG 586 HB3 -0.01 -0.02 0.10 -0.04 1.80 1.83 1va2A31 ARG 586 HG2 -0.04 0.11 0.19 -0.04 1.67 1.89 1va2A31 ARG 586 HG3 0.02 0.06 -0.06 -0.04 1.67 1.65 1va2A31 ARG 586 HD2 0.01 -0.00 -0.04 -0.04 3.22 3.15 1va2A31 ARG 586 HD3 -0.00 0.00 -0.03 -0.04 3.22 3.16 1va2A31 HIS 587 H 0.05 0.99 0.09 -0.55 8.41 9.01 1va2A31 HIS 587 HA 0.06 0.07 0.40 -0.75 4.63 4.40 1va2A31 HIS 587 HB2 0.08 -0.03 0.02 -0.04 3.26 3.29 1va2A31 HIS 587 HB3 -0.25 0.19 -0.07 -0.04 3.20 3.03 1va2A31 HIS 587 HD2 0.17 -0.07 -0.05 -0.04 6.97 6.97 1va2A31 HIS 587 HE1 0.25 0.05 -0.09 -0.04 7.75 7.92 1va2A31 LYS 588 H 0.19 0.54 -0.20 -0.55 8.42 8.40 1va2A31 LYS 588 HA 0.22 -0.02 0.37 -0.75 4.32 4.14 1va2A31 LYS 588 HB2 0.28 -0.14 0.09 -0.04 1.87 2.06 1va2A31 LYS 588 HB3 0.60 0.07 0.20 -0.04 1.79 2.61 1va2A31 LYS 588 HG2 0.11 0.32 0.24 -0.04 1.46 2.09 1va2A31 LYS 588 HG3 0.02 -0.08 -0.28 -0.04 1.46 1.07 1va2A31 LYS 588 HD2 -0.03 -0.09 -0.02 -0.04 1.69 1.50 1va2A31 LYS 588 HD3 0.26 -0.05 -0.10 -0.04 1.68 1.75 1va2A31 LYS 588 HE2 0.04 -0.04 0.05 -0.04 2.99 3.00 1va2A31 LYS 588 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.94 1va2A31 ARG 589 H 0.04 0.23 -0.69 -0.55 8.46 7.48 1va2A31 ARG 589 HA -0.01 -0.04 0.33 -0.75 4.34 3.87 1va2A31 ARG 589 HB2 0.01 0.05 0.31 -0.04 1.90 2.24 1va2A31 ARG 589 HB3 0.01 0.04 0.02 -0.04 1.80 1.83 1va2A31 ARG 589 HG2 -0.00 -0.04 0.06 -0.04 1.67 1.64 1va2A31 ARG 589 HG3 -0.01 -0.10 0.11 -0.04 1.67 1.63 1va2A31 ARG 589 HD2 -0.02 -0.06 0.07 -0.04 3.22 3.17 1va2A31 ARG 589 HD3 0.00 0.24 0.09 -0.04 3.22 3.51 1va2A31 THR 590 H -0.02 0.46 -0.78 -0.55 8.28 7.40 1va2A31 THR 590 HA -0.01 0.05 0.84 -0.75 4.39 4.52 1va2A31 THR 590 HB -0.00 -0.03 -0.05 -0.04 4.32 4.20 1va2A31 THR 590 HG23 -0.01 0.03 0.06 -0.04 1.22 1.25 1va2A31 HIS 591 H 0.05 0.40 -0.14 -0.55 8.41 8.18 1va2A31 HIS 591 HA 0.01 0.24 0.90 -0.75 4.63 5.03 1va2A31 HIS 591 HB2 0.01 0.09 0.21 -0.04 3.26 3.53 1va2A31 HIS 591 HB3 0.02 -0.13 0.17 -0.04 3.20 3.22 1va2A31 HIS 591 HD2 -0.25 -0.03 -0.15 -0.04 6.97 6.49 1va2A31 HIS 591 HE1 0.23 0.03 -0.03 -0.04 7.75 7.94 1va2A31 THR 592 H 0.03 0.19 0.13 -0.55 8.28 8.08 1va2A31 THR 592 HA 0.04 0.09 0.37 -0.75 4.39 4.13 1va2A31 THR 592 HB -0.06 0.05 0.05 -0.04 4.32 4.32 1va2A31 THR 592 HG23 -0.21 0.01 0.06 -0.04 1.22 1.03 1va2A31 GLY 593 H 0.01 -0.03 -0.48 -0.55 8.43 7.39 1va2A31 GLY 593 HA2 -0.00 0.02 0.14 -0.51 4.01 3.66 1va2A31 GLY 593 HA3 0.00 0.21 0.58 -0.51 4.01 4.30 1va2A31 GLU 594 H -0.02 0.01 -0.21 -0.55 8.60 7.83 1va2A31 GLU 594 HA -0.02 0.12 0.57 -0.75 4.29 4.21 1va2A31 GLU 594 HB2 -0.03 -0.02 -0.24 -0.04 2.09 1.76 1va2A31 GLU 594 HB3 -0.03 -0.01 0.13 -0.04 1.99 2.04 1va2A31 GLU 594 HG2 -0.01 0.03 0.13 -0.04 2.34 2.45 1va2A31 GLU 594 HG3 -0.01 0.07 -0.13 -0.04 2.34 2.23 1va2A31 LYS 595 H -0.02 0.14 -0.04 -0.55 8.42 7.94 1va2A31 LYS 595 HA -0.03 0.17 0.47 -0.75 4.32 4.17 1va2A31 LYS 595 HB2 -0.03 -0.10 -0.21 -0.04 1.87 1.48 1va2A31 LYS 595 HB3 -0.02 0.11 0.14 -0.04 1.79 1.98 1va2A31 LYS 595 HG2 -0.04 0.06 0.15 -0.04 1.46 1.58 1va2A31 LYS 595 HG3 -0.06 -0.03 -0.00 -0.04 1.46 1.33 1va2A31 LYS 595 HD2 -0.03 -0.02 0.03 -0.04 1.69 1.63 1va2A31 LYS 595 HD3 -0.02 0.02 0.08 -0.04 1.68 1.71 1va2A31 LYS 595 HE2 -0.02 -0.01 0.06 -0.04 2.99 2.98 1va2A31 LYS 595 HE3 -0.03 0.01 0.05 -0.04 2.99 2.97