============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TYR 4 0.840 24.560 10.442 143.581 -99.200 -91.000 PHE 11 1.000 22.042 17.372 128.709 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lm8H1 MET 561 HA 0.01 -0.09 0.21 -0.75 4.52 3.89 1lm8H1 MET 561 HB2 0.01 -0.02 0.07 -0.04 2.15 2.17 1lm8H1 MET 561 HB3 0.01 0.01 -0.07 -0.04 2.03 1.94 1lm8H1 MET 561 HG2 0.01 -0.00 0.02 -0.04 2.63 2.62 1lm8H1 MET 561 HG3 0.01 -0.01 0.03 -0.04 2.56 2.55 1lm8H1 MET 561 HE3 0.01 0.00 -0.01 -0.04 2.10 2.06 1lm8H1 LEU 562 H 0.02 0.08 0.08 -0.55 8.37 8.00 1lm8H1 LEU 562 HA 0.03 0.10 0.69 -0.75 4.35 4.41 1lm8H1 LEU 562 HB2 0.04 -0.04 0.15 -0.04 1.64 1.75 1lm8H1 LEU 562 HB3 0.06 0.08 0.02 -0.04 1.64 1.76 1lm8H1 LEU 562 HG 0.02 -0.02 0.00 -0.04 1.64 1.59 1lm8H1 LEU 562 HD13 0.03 -0.01 0.01 -0.04 0.93 0.92 1lm8H1 LEU 562 HD23 0.01 0.02 -0.05 -0.04 0.89 0.83 1lm8H1 ALA 563 H 0.05 0.14 0.13 -0.55 8.40 8.17 1lm8H1 ALA 563 HA 0.04 0.19 0.60 -0.75 4.34 4.41 1lm8H1 ALA 563 HB3 0.04 0.01 0.06 -0.04 1.41 1.48 1lm8H1 TYR 565 HA -0.00 -0.10 0.18 -0.75 4.56 3.88 1lm8H1 TYR 565 HB2 0.00 -0.04 -0.02 -0.04 3.06 2.95 1lm8H1 TYR 565 HB3 0.00 0.02 -0.21 -0.04 2.98 2.75 1lm8H1 TYR 565 HD2 0.00 0.10 0.03 -0.04 7.15 7.24 1lm8H1 TYR 565 HE2 0.00 -0.02 -0.05 -0.04 6.85 6.74 1lm8H1 ILE 566 H 0.13 0.09 0.07 -0.55 8.25 8.00 1lm8H1 ILE 566 HA -0.05 0.26 0.97 -0.75 4.18 4.61 1lm8H1 ILE 566 HB 0.03 -0.07 0.11 -0.04 1.89 1.92 1lm8H1 ILE 566 HG12 -0.03 0.09 -0.12 -0.04 1.49 1.39 1lm8H1 ILE 566 HG13 0.01 -0.07 -0.11 -0.04 1.21 1.00 1lm8H1 ILE 566 HG23 -0.01 0.03 -0.10 -0.04 0.93 0.81 1lm8H1 ILE 566 HD13 -0.01 -0.01 -0.01 -0.04 0.88 0.80 1lm8H1 PRO 567 HA 0.12 0.01 0.43 -0.51 4.44 4.49 1lm8H1 PRO 567 HB2 0.05 0.06 -0.09 -0.04 2.28 2.26 1lm8H1 PRO 567 HB3 0.07 0.02 0.05 -0.04 2.02 2.12 1lm8H1 PRO 567 HG2 0.02 -0.00 -0.01 -0.04 2.03 1.99 1lm8H1 PRO 567 HG3 -0.00 0.03 0.03 -0.04 2.03 2.05 1lm8H1 PRO 567 HD2 -0.04 0.06 0.23 -0.04 3.68 3.89 1lm8H1 PRO 567 HD3 -0.11 0.24 0.18 -0.04 3.65 3.92 1lm8H1 MET 568 H 0.06 0.09 0.15 -0.55 8.47 8.21 1lm8H1 MET 568 HA 0.03 0.05 0.46 -0.75 4.52 4.31 1lm8H1 MET 568 HB2 0.03 -0.03 0.21 -0.04 2.15 2.31 1lm8H1 MET 568 HB3 0.02 -0.01 0.04 -0.04 2.03 2.05 1lm8H1 MET 568 HG2 0.03 0.01 0.11 -0.04 2.63 2.75 1lm8H1 MET 568 HG3 0.02 -0.02 0.06 -0.04 2.56 2.58 1lm8H1 MET 568 HE3 0.02 0.02 0.01 -0.04 2.10 2.11 1lm8H1 ASP 569 H 0.02 0.31 0.29 -0.55 8.40 8.47 1lm8H1 ASP 569 HA 0.03 0.04 0.58 -0.75 4.63 4.53 1lm8H1 ASP 569 HB2 0.04 0.02 -0.53 -0.04 2.71 2.20 1lm8H1 ASP 569 HB3 0.04 0.01 -0.16 -0.04 2.70 2.54 1lm8H1 ASP 570 H 0.04 0.12 0.12 -0.55 8.40 8.14 1lm8H1 ASP 570 HA 0.01 0.03 0.64 -0.75 4.63 4.56 1lm8H1 ASP 570 HB2 0.05 -0.04 0.16 -0.04 2.71 2.84 1lm8H1 ASP 570 HB3 0.05 0.16 0.01 -0.04 2.70 2.87 1lm8H1 ASP 571 H -0.04 0.06 0.20 -0.55 8.40 8.07 1lm8H1 ASP 571 HA -0.29 0.08 0.43 -0.75 4.63 4.10 1lm8H1 ASP 571 HB2 -0.09 -0.04 0.04 -0.04 2.71 2.58 1lm8H1 ASP 571 HB3 -0.22 0.02 0.07 -0.04 2.70 2.53 1lm8H1 PHE 572 H -0.86 0.19 0.17 -0.55 8.34 7.29 1lm8H1 PHE 572 HA -0.00 0.15 0.87 -0.75 4.62 4.89 1lm8H1 PHE 572 HB2 -0.00 0.06 0.01 -0.04 3.15 3.18 1lm8H1 PHE 572 HB3 -0.00 0.07 -0.05 -0.04 3.06 3.04 1lm8H1 PHE 572 HD2 -0.00 0.09 -0.17 -0.04 7.28 7.16 1lm8H1 PHE 572 HE2 -0.01 0.00 -0.03 -0.04 7.38 7.31 1lm8H1 PHE 572 HZ -0.01 0.00 -0.01 -0.04 7.32 7.27 1lm8H1 GLN 573 H 0.13 0.13 0.11 -0.55 8.47 8.29 1lm8H1 GLN 573 HA 0.04 0.08 0.56 -0.75 4.36 4.29 1lm8H1 GLN 573 HB2 0.06 -0.01 0.01 -0.04 2.15 2.17 1lm8H1 GLN 573 HB3 0.04 0.05 -0.00 -0.04 2.02 2.06 1lm8H1 GLN 573 HG2 0.05 -0.02 0.04 -0.04 2.40 2.43 1lm8H1 GLN 573 HG3 0.03 0.02 -0.00 -0.04 2.39 2.40 1lm8H1 GLN 573 HE21 -0.01 0.02 -0.16 -0.04 6.97 6.78 1lm8H1 GLN 573 HE22 0.01 -0.02 -0.25 -0.04 7.69 7.40 1lm8H1 LEU 574 H 0.05 0.14 0.16 -0.55 8.37 8.17 1lm8H1 LEU 574 HA 0.11 0.10 0.62 -0.75 4.35 4.42 1lm8H1 LEU 574 HB2 0.04 -0.02 0.18 -0.04 1.64 1.80 1lm8H1 LEU 574 HB3 0.05 0.01 0.03 -0.04 1.64 1.68 1lm8H1 LEU 574 HG 0.05 0.02 0.07 -0.04 1.64 1.74 1lm8H1 LEU 574 HD13 0.02 0.00 0.03 -0.04 0.93 0.94 1lm8H1 LEU 574 HD23 0.15 0.02 -0.04 -0.04 0.89 0.98 1lm8H1 ARG 575 H 0.04 0.22 0.08 -0.55 8.46 8.24 1lm8H1 ARG 575 HA 0.02 0.22 0.60 -0.75 4.34 4.43 1lm8H1 ARG 575 HB2 0.01 0.01 0.08 -0.04 1.90 1.95 1lm8H1 ARG 575 HB3 0.01 0.01 0.04 -0.04 1.80 1.82 1lm8H1 ARG 575 HG2 0.03 0.12 -0.05 -0.04 1.67 1.73 1lm8H1 ARG 575 HG3 0.01 -0.00 -0.03 -0.04 1.67 1.61 1lm8H1 ARG 575 HD2 0.03 0.02 -0.63 -0.04 3.22 2.60 1lm8H1 ARG 575 HD3 0.03 -0.01 -0.18 -0.04 3.22 3.02