============================================================================= 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. PHE 1 1.000 5.598 -0.935 -2.375 -99.200 -91.000 HIS 21 0.900 -15.508 1.564 -2.962 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1g92A4 PHE 1 HA 0.00 0.00 0.16 -0.75 4.62 4.03 1g92A4 PHE 1 HB2 0.00 0.11 -0.01 -0.04 3.15 3.21 1g92A4 PHE 1 HB3 0.00 -0.27 -0.16 -0.04 3.06 2.59 1g92A4 PHE 1 HD2 0.00 -0.15 0.07 -0.04 7.28 7.16 1g92A4 PHE 1 HE2 0.00 0.05 0.07 -0.04 7.38 7.46 1g92A4 PHE 1 HZ 0.00 0.08 0.04 -0.04 7.32 7.40 1g92A4 LEU 2 H -0.37 0.04 0.11 -0.55 8.37 7.61 1g92A4 LEU 2 HA 0.01 0.30 0.98 -0.75 4.35 4.89 1g92A4 LEU 2 HB2 -0.11 0.06 -0.00 -0.04 1.64 1.55 1g92A4 LEU 2 HB3 -0.18 -0.02 0.18 -0.04 1.64 1.58 1g92A4 LEU 2 HG -0.01 -0.02 -0.19 -0.04 1.64 1.38 1g92A4 LEU 2 HD13 -0.01 0.01 0.02 -0.04 0.93 0.91 1g92A4 LEU 2 HD23 -0.05 0.00 0.00 -0.04 0.89 0.80 1g92A4 PRO 3 HA 0.09 0.20 0.56 -0.51 4.44 4.78 1g92A4 PRO 3 HB2 0.16 0.08 0.03 -0.04 2.28 2.51 1g92A4 PRO 3 HB3 0.08 0.10 0.10 -0.04 2.02 2.26 1g92A4 PRO 3 HG2 0.43 0.04 0.15 -0.04 2.03 2.62 1g92A4 PRO 3 HG3 0.04 0.13 0.11 -0.04 2.03 2.28 1g92A4 PRO 3 HD2 -0.29 -0.09 0.29 -0.04 3.68 3.55 1g92A4 PRO 3 HD3 -0.15 0.23 0.25 -0.04 3.65 3.94 1g92A4 LEU 4 H 0.77 0.16 0.07 -0.55 8.37 8.82 1g92A4 LEU 4 HA -0.02 0.11 0.35 -0.75 4.35 4.03 1g92A4 LEU 4 HB2 -1.32 -0.01 0.06 -0.04 1.64 0.32 1g92A4 LEU 4 HB3 -0.45 0.08 0.03 -0.04 1.64 1.25 1g92A4 LEU 4 HG -0.04 -0.06 0.09 -0.04 1.64 1.58 1g92A4 LEU 4 HD13 -1.17 0.02 0.03 -0.04 0.93 -0.23 1g92A4 LEU 4 HD23 -0.11 0.02 0.01 -0.04 0.89 0.76 1g92A4 LEU 5 H 0.32 -0.05 -0.75 -0.55 8.37 7.34 1g92A4 LEU 5 HA 0.05 0.10 0.36 -0.75 4.35 4.11 1g92A4 LEU 5 HB2 0.21 -0.07 -0.24 -0.04 1.64 1.50 1g92A4 LEU 5 HB3 0.11 0.12 -0.23 -0.04 1.64 1.61 1g92A4 LEU 5 HG 0.07 0.16 -0.02 -0.04 1.64 1.81 1g92A4 LEU 5 HD13 0.04 -0.02 -0.17 -0.04 0.93 0.73 1g92A4 LEU 5 HD23 0.05 -0.02 -0.02 -0.04 0.89 0.86 1g92A4 ILE 6 H 0.09 0.45 -0.19 -0.55 8.25 8.06 1g92A4 ILE 6 HA 0.04 0.05 0.33 -0.75 4.18 3.84 1g92A4 ILE 6 HB 0.03 -0.03 0.03 -0.04 1.89 1.88 1g92A4 ILE 6 HG12 0.08 0.02 0.53 -0.04 1.49 2.08 1g92A4 ILE 6 HG13 0.05 0.03 0.02 -0.04 1.21 1.27 1g92A4 ILE 6 HG23 0.04 -0.01 0.07 -0.04 0.93 0.99 1g92A4 ILE 6 HD13 0.03 -0.03 -0.02 -0.04 0.88 0.82 1g92A4 LEU 7 H 0.05 0.70 -0.29 -0.55 8.37 8.28 1g92A4 LEU 7 HA 0.02 0.02 0.36 -0.75 4.35 3.99 1g92A4 LEU 7 HB2 0.03 0.01 0.02 -0.04 1.64 1.66 1g92A4 LEU 7 HB3 0.01 0.02 0.12 -0.04 1.64 1.74 1g92A4 LEU 7 HG -0.00 0.01 -0.20 -0.04 1.64 1.40 1g92A4 LEU 7 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.88 1g92A4 LEU 7 HD23 -0.01 -0.01 -0.04 -0.04 0.89 0.79 1g92A4 GLY 8 H 0.00 0.58 -0.12 -0.55 8.43 8.35 1g92A4 GLY 8 HA2 -0.01 -0.01 0.38 -0.51 4.01 3.86 1g92A4 GLY 8 HA3 -0.01 0.08 0.33 -0.51 4.01 3.90 1g92A4 SER 9 H 0.02 0.56 -0.34 -0.55 8.46 8.14 1g92A4 SER 9 HA 0.01 -0.15 0.75 -0.75 4.49 4.34 1g92A4 SER 9 HB2 0.02 -0.11 0.06 -0.04 3.95 3.88 1g92A4 SER 9 HB3 0.02 -0.03 0.09 -0.04 3.93 3.97 1g92A4 LEU 10 H 0.01 0.31 -0.79 -0.55 8.37 7.36 1g92A4 LEU 10 HA 0.01 0.13 0.91 -0.75 4.35 4.64 1g92A4 LEU 10 HB2 0.01 0.22 0.25 -0.04 1.64 2.09 1g92A4 LEU 10 HB3 0.01 -0.07 0.07 -0.04 1.64 1.61 1g92A4 LEU 10 HG 0.01 -0.09 -0.04 -0.04 1.64 1.48 1g92A4 LEU 10 HD13 0.01 -0.02 0.01 -0.04 0.93 0.89 1g92A4 LEU 10 HD23 0.01 0.02 -0.05 -0.04 0.89 0.83 1g92A4 LEU 11 H 0.00 0.32 0.08 -0.55 8.37 8.22 1g92A4 LEU 11 HA 0.00 0.20 0.85 -0.75 4.35 4.65 1g92A4 LEU 11 HB2 -0.00 -0.02 0.19 -0.04 1.64 1.77 1g92A4 LEU 11 HB3 0.00 -0.02 -0.00 -0.04 1.64 1.58 1g92A4 LEU 11 HG -0.00 0.08 -0.03 -0.04 1.64 1.65 1g92A4 LEU 11 HD13 -0.00 -0.02 0.03 -0.04 0.93 0.90 1g92A4 LEU 11 HD23 -0.00 -0.02 -0.02 -0.04 0.89 0.81 1g92A4 MET 12 H 0.00 0.02 -0.46 -0.55 8.47 7.49 1g92A4 MET 12 HA 0.00 0.14 0.85 -0.75 4.52 4.75 1g92A4 MET 12 HB2 0.00 0.44 0.32 -0.04 2.15 2.88 1g92A4 MET 12 HB3 -0.00 -0.10 0.03 -0.04 2.03 1.92 1g92A4 MET 12 HG2 -0.00 0.01 0.04 -0.04 2.63 2.64 1g92A4 MET 12 HG3 -0.00 -0.12 -0.38 -0.04 2.56 2.02 1g92A4 MET 12 HE3 -0.01 -0.02 0.01 -0.04 2.10 2.05 1g92A4 THR 13 H 0.00 0.21 0.12 -0.55 8.28 8.06 1g92A4 THR 13 HA 0.01 0.16 0.71 -0.75 4.39 4.51 1g92A4 THR 13 HB 0.01 -0.04 0.04 -0.04 4.32 4.28 1g92A4 THR 13 HG23 0.01 0.02 0.06 -0.04 1.22 1.26 1g92A4 PRO 14 HA 0.01 0.40 0.63 -0.51 4.44 4.97 1g92A4 PRO 14 HB2 0.01 -0.05 0.01 -0.04 2.28 2.21 1g92A4 PRO 14 HB3 0.01 0.08 0.11 -0.04 2.02 2.18 1g92A4 PRO 14 HG2 0.01 -0.04 0.05 -0.04 2.03 2.00 1g92A4 PRO 14 HG3 0.01 0.07 0.05 -0.04 2.03 2.12 1g92A4 PRO 14 HD2 0.01 0.04 0.23 -0.04 3.68 3.92 1g92A4 PRO 14 HD3 0.01 0.20 0.14 -0.04 3.65 3.96 1g92A4 PRO 15 HA 0.02 0.15 0.55 -0.51 4.44 4.65 1g92A4 PRO 15 HB2 0.03 -0.11 0.25 -0.04 2.28 2.40 1g92A4 PRO 15 HB3 0.02 0.11 0.14 -0.04 2.02 2.25 1g92A4 PRO 15 HG2 0.02 0.00 0.11 -0.04 2.03 2.11 1g92A4 PRO 15 HG3 0.02 0.11 0.12 -0.04 2.03 2.23 1g92A4 PRO 15 HD2 0.01 0.08 0.16 -0.04 3.68 3.89 1g92A4 PRO 15 HD3 0.01 0.31 0.28 -0.04 3.65 4.21 1g92A4 VAL 16 H 0.02 0.82 -0.05 -0.55 8.24 8.48 1g92A4 VAL 16 HA 0.02 0.05 0.41 -0.75 4.13 3.85 1g92A4 VAL 16 HB 0.01 0.01 0.03 -0.04 2.12 2.13 1g92A4 VAL 16 HG13 0.01 0.05 0.02 -0.04 0.97 1.01 1g92A4 VAL 16 HG23 0.01 0.01 0.11 -0.04 0.95 1.04 1g92A4 ILE 17 H 0.02 0.21 -0.04 -0.55 8.25 7.88 1g92A4 ILE 17 HA 0.02 0.09 0.33 -0.75 4.18 3.87 1g92A4 ILE 17 HB -0.00 0.06 0.04 -0.04 1.89 1.95 1g92A4 ILE 17 HG12 0.02 -0.02 0.04 -0.04 1.49 1.48 1g92A4 ILE 17 HG13 0.03 0.00 -0.14 -0.04 1.21 1.06 1g92A4 ILE 17 HG23 0.00 0.02 0.04 -0.04 0.93 0.95 1g92A4 ILE 17 HD13 0.01 0.02 -0.03 -0.04 0.88 0.84 1g92A4 GLN 18 H 0.04 0.11 -0.86 -0.55 8.47 7.22 1g92A4 GLN 18 HA 0.16 0.18 0.83 -0.75 4.36 4.77 1g92A4 GLN 18 HB2 0.04 0.11 0.13 -0.04 2.15 2.39 1g92A4 GLN 18 HB3 0.06 0.00 0.04 -0.04 2.02 2.08 1g92A4 GLN 18 HG2 0.08 0.05 -0.09 -0.04 2.40 2.39 1g92A4 GLN 18 HG3 0.04 -0.11 -0.12 -0.04 2.39 2.17 1g92A4 GLN 18 HE21 0.03 -0.04 -0.01 -0.04 6.97 6.90 1g92A4 GLN 18 HE22 0.03 0.03 0.00 -0.04 7.69 7.71 1g92A4 ALA 19 H 0.03 0.95 0.36 -0.55 8.40 9.20 1g92A4 ALA 19 HA 0.01 0.05 0.47 -0.75 4.34 4.12 1g92A4 ALA 19 HB3 0.02 -0.02 0.08 -0.04 1.41 1.45 1g92A4 ILE 20 H 0.04 0.83 0.10 -0.55 8.25 8.66 1g92A4 ILE 20 HA 0.02 0.07 0.43 -0.75 4.18 3.95 1g92A4 ILE 20 HB 0.03 -0.01 0.07 -0.04 1.89 1.93 1g92A4 ILE 20 HG12 0.05 0.00 -0.41 -0.04 1.49 1.09 1g92A4 ILE 20 HG13 0.03 -0.04 -0.09 -0.04 1.21 1.06 1g92A4 ILE 20 HG23 0.02 0.03 0.02 -0.04 0.93 0.95 1g92A4 ILE 20 HD13 0.06 0.05 -0.06 -0.04 0.88 0.89 1g92A4 HIS 21 H 0.12 0.11 -0.76 -0.55 8.41 7.34 1g92A4 HIS 21 HA 0.00 0.11 0.42 -0.75 4.63 4.41 1g92A4 HIS 21 HB2 0.00 0.20 0.20 -0.04 3.26 3.63 1g92A4 HIS 21 HB3 0.00 -0.02 0.29 -0.04 3.20 3.43 1g92A4 HIS 21 HD2 0.00 -0.03 0.02 -0.04 6.97 6.92 1g92A4 HIS 21 HE1 0.00 -0.09 -0.00 -0.04 7.75 7.61 1g92A4 ASP 22 H -0.03 0.74 -0.04 -0.55 8.40 8.51 1g92A4 ASP 22 HA -0.27 -0.01 0.36 -0.75 4.63 3.96 1g92A4 ASP 22 HB2 -0.05 0.18 0.22 -0.04 2.71 3.01 1g92A4 ASP 22 HB3 -0.05 0.03 -0.03 -0.04 2.70 2.60 1g92A4 ALA 23 H -0.02 0.22 -0.51 -0.55 8.40 7.54 1g92A4 ALA 23 HA -0.02 0.05 0.50 -0.75 4.34 4.11 1g92A4 ALA 23 HB3 0.00 0.01 0.08 -0.04 1.41 1.46 1g92A4 GLN 24 H 0.02 0.38 -0.07 -0.55 8.47 8.25 1g92A4 GLN 24 HA 0.02 0.09 0.84 -0.75 4.36 4.56 1g92A4 GLN 24 HB2 0.04 -0.08 0.08 -0.04 2.15 2.15 1g92A4 GLN 24 HB3 0.04 -0.08 0.07 -0.04 2.02 2.01 1g92A4 GLN 24 HG2 0.11 0.10 0.09 -0.04 2.40 2.66 1g92A4 GLN 24 HG3 0.18 0.35 -0.22 -0.04 2.39 2.65 1g92A4 GLN 24 HE21 0.02 -0.10 -0.05 -0.04 6.97 6.80 1g92A4 GLN 24 HE22 0.07 0.08 -0.07 -0.04 7.69 7.74 1g92A4 ARG 25 H -0.02 2.13 0.34 -0.55 8.46 10.35 1g92A4 ARG 25 HA -0.54 -0.06 0.12 -0.75 4.34 3.10 1g92A4 ARG 25 HB2 -0.02 0.13 -0.21 -0.04 1.90 1.76 1g92A4 ARG 25 HB3 -0.05 -0.11 0.04 -0.04 1.80 1.64 1g92A4 ARG 25 HG2 -0.21 -0.15 0.02 -0.04 1.67 1.29 1g92A4 ARG 25 HG3 -0.12 0.26 -0.22 -0.04 1.67 1.55 1g92A4 ARG 25 HD2 -0.04 -0.01 -0.12 -0.04 3.22 3.01 1g92A4 ARG 25 HD3 -0.05 -0.12 -0.02 -0.04 3.22 2.98