============================================================================= 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. TRP 1 1.040 -12.283 3.417 -1.704 -99.200 -91.000 TRP6 1 1.020 -14.224 4.699 -1.352 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ih9A6 TRP 2 H 0.20 0.13 0.11 -0.55 7.97 7.85 1ih9A6 TRP 2 HA 0.00 0.02 0.20 -0.75 4.62 4.09 1ih9A6 TRP 2 HB2 0.00 -0.01 0.06 -0.04 3.23 3.23 1ih9A6 TRP 2 HB3 0.00 0.03 -0.07 -0.04 3.23 3.16 1ih9A6 TRP 2 HD1 0.00 -0.02 0.05 -0.04 7.22 7.21 1ih9A6 TRP 2 HE1 0.00 0.02 0.01 -0.04 10.20 10.19 1ih9A6 TRP 2 HE3 0.00 -0.02 0.01 -0.04 7.59 7.54 1ih9A6 TRP 2 HZ2 0.00 0.01 0.01 -0.04 7.44 7.42 1ih9A6 TRP 2 HZ3 0.00 0.01 0.00 -0.04 7.13 7.10 1ih9A6 TRP 2 HH2 0.00 0.01 0.00 -0.04 7.19 7.16 1ih9A6 ILE 3 H 0.18 0.10 0.10 -0.55 8.25 8.08 1ih9A6 ILE 3 HA 0.06 0.15 0.66 -0.75 4.18 4.30 1ih9A6 ILE 3 HB 0.04 0.06 0.06 -0.04 1.89 2.00 1ih9A6 ILE 3 HG12 0.05 0.05 0.04 -0.04 1.49 1.59 1ih9A6 ILE 3 HG13 0.08 -0.10 0.11 -0.04 1.21 1.25 1ih9A6 ILE 3 HG23 0.05 0.02 0.02 -0.04 0.93 0.98 1ih9A6 ILE 3 HD13 0.03 0.03 -0.10 -0.04 0.88 0.80 1ih9A6 GLN 4 H 0.08 0.06 -0.12 -0.55 8.47 7.94 1ih9A6 GLN 4 HA 0.04 0.12 0.41 -0.75 4.36 4.17 1ih9A6 GLN 4 HB2 0.04 -0.01 0.07 -0.04 2.15 2.21 1ih9A6 GLN 4 HB3 0.03 0.06 0.06 -0.04 2.02 2.13 1ih9A6 GLN 4 HG2 0.03 -0.01 0.02 -0.04 2.40 2.40 1ih9A6 GLN 4 HG3 0.02 0.02 0.03 -0.04 2.39 2.42 1ih9A6 GLN 4 HE21 0.02 -0.01 0.02 -0.04 6.97 6.96 1ih9A6 GLN 4 HE22 0.01 0.03 0.03 -0.04 7.69 7.72 1ih9A6 ILE 6 H 0.07 0.43 0.02 -0.55 8.25 8.23 1ih9A6 ILE 6 HA 0.02 -0.07 0.29 -0.75 4.18 3.67 1ih9A6 ILE 6 HB 0.01 0.04 0.07 -0.04 1.89 1.97 1ih9A6 ILE 6 HG12 -0.03 -0.04 0.06 -0.04 1.49 1.44 1ih9A6 ILE 6 HG13 0.02 0.03 0.12 -0.04 1.21 1.33 1ih9A6 ILE 6 HG23 -0.01 -0.01 -0.04 -0.04 0.93 0.82 1ih9A6 ILE 6 HD13 -0.08 -0.02 -0.03 -0.04 0.88 0.71 1ih9A6 THR 7 H 0.03 0.30 -1.29 -0.55 8.28 6.77 1ih9A6 THR 7 HA 0.01 0.07 0.44 -0.75 4.39 4.16 1ih9A6 THR 7 HB 0.02 0.07 0.17 -0.04 4.32 4.54 1ih9A6 THR 7 HG23 0.01 -0.02 0.07 -0.04 1.22 1.24 1ih9A6 LEU 9 H 0.02 0.14 -0.17 -0.55 8.37 7.82 1ih9A6 LEU 9 HA 0.01 -0.05 0.07 -0.75 4.35 3.63 1ih9A6 LEU 9 HB2 0.02 0.05 0.04 -0.04 1.64 1.70 1ih9A6 LEU 9 HB3 0.01 -0.02 0.05 -0.04 1.64 1.64 1ih9A6 LEU 9 HG 0.02 -0.01 -0.00 -0.04 1.64 1.61 1ih9A6 LEU 9 HD13 0.03 -0.00 0.00 -0.04 0.93 0.92 1ih9A6 LEU 9 HD23 0.01 -0.00 -0.03 -0.04 0.89 0.83 1ih9A6 GLN 12 H 0.01 0.15 0.08 -0.55 8.47 8.16 1ih9A6 GLN 12 HA 0.00 -0.04 0.16 -0.75 4.36 3.73 1ih9A6 GLN 12 HB2 0.01 0.06 -0.59 -0.04 2.15 1.58 1ih9A6 GLN 12 HB3 0.01 -0.05 -0.15 -0.04 2.02 1.79 1ih9A6 GLN 12 HG2 0.01 -0.02 -0.06 -0.04 2.40 2.28 1ih9A6 GLN 12 HG3 0.01 0.01 -0.07 -0.04 2.39 2.29 1ih9A6 GLN 12 HE21 0.01 0.03 -0.05 -0.04 6.97 6.92 1ih9A6 GLN 12 HE22 0.01 -0.03 -0.05 -0.04 7.69 7.58 1ih9A6 PRO 16 HA 0.00 -0.02 0.10 -0.51 4.44 4.01 1ih9A6 PRO 16 HB2 0.00 -0.02 0.09 -0.04 2.28 2.31 1ih9A6 PRO 16 HB3 0.00 -0.02 0.14 -0.04 2.02 2.10 1ih9A6 PRO 16 HG2 0.00 -0.01 -0.37 -0.04 2.03 1.62 1ih9A6 PRO 16 HG3 0.00 0.06 0.64 -0.04 2.03 2.70 1ih9A6 PRO 16 HD2 0.00 -0.07 0.27 -0.04 3.68 3.85 1ih9A6 PRO 16 HD3 0.00 -0.04 -2.67 -0.04 3.65 0.91