============================================================================= 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 -14.066 2.370 -0.767 -99.200 -91.000 TRP6 1 1.020 -15.699 3.174 0.728 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ih9A16 TRP 2 H -0.34 0.13 0.10 -0.55 7.97 7.32 1ih9A16 TRP 2 HA 0.00 0.03 0.20 -0.75 4.62 4.09 1ih9A16 TRP 2 HB2 0.00 -0.03 0.01 -0.04 3.23 3.17 1ih9A16 TRP 2 HB3 0.00 0.03 -0.00 -0.04 3.23 3.22 1ih9A16 TRP 2 HD1 0.00 -0.00 0.03 -0.04 7.22 7.21 1ih9A16 TRP 2 HE1 0.00 0.02 0.01 -0.04 10.20 10.19 1ih9A16 TRP 2 HE3 0.00 -0.01 0.00 -0.04 7.59 7.54 1ih9A16 TRP 2 HZ2 0.00 0.01 0.01 -0.04 7.44 7.42 1ih9A16 TRP 2 HZ3 0.00 0.01 0.00 -0.04 7.13 7.10 1ih9A16 TRP 2 HH2 0.00 0.01 0.01 -0.04 7.19 7.17 1ih9A16 ILE 3 H 0.11 0.11 0.10 -0.55 8.25 8.01 1ih9A16 ILE 3 HA 0.10 0.15 0.64 -0.75 4.18 4.32 1ih9A16 ILE 3 HB 0.03 -0.01 0.09 -0.04 1.89 1.96 1ih9A16 ILE 3 HG12 0.06 0.06 0.02 -0.04 1.49 1.59 1ih9A16 ILE 3 HG13 0.13 0.03 -0.00 -0.04 1.21 1.32 1ih9A16 ILE 3 HG23 0.04 0.02 -0.04 -0.04 0.93 0.91 1ih9A16 ILE 3 HD13 0.07 -0.01 0.05 -0.04 0.88 0.95 1ih9A16 GLN 4 H 0.02 0.06 -0.08 -0.55 8.47 7.93 1ih9A16 GLN 4 HA 0.02 0.11 0.38 -0.75 4.36 4.11 1ih9A16 GLN 4 HB2 -0.00 0.01 0.06 -0.04 2.15 2.18 1ih9A16 GLN 4 HB3 0.01 0.06 0.07 -0.04 2.02 2.12 1ih9A16 GLN 4 HG2 -0.01 -0.02 0.02 -0.04 2.40 2.35 1ih9A16 GLN 4 HG3 -0.03 0.02 0.04 -0.04 2.39 2.38 1ih9A16 GLN 4 HE21 -0.02 -0.00 0.02 -0.04 6.97 6.92 1ih9A16 GLN 4 HE22 -0.01 0.02 0.01 -0.04 7.69 7.68 1ih9A16 ILE 6 H 0.07 0.41 0.01 -0.55 8.25 8.19 1ih9A16 ILE 6 HA 0.03 -0.08 0.29 -0.75 4.18 3.67 1ih9A16 ILE 6 HB 0.05 0.04 0.07 -0.04 1.89 2.02 1ih9A16 ILE 6 HG12 0.03 -0.05 0.07 -0.04 1.49 1.50 1ih9A16 ILE 6 HG13 0.06 0.09 0.14 -0.04 1.21 1.46 1ih9A16 ILE 6 HG23 0.03 -0.02 -0.02 -0.04 0.93 0.88 1ih9A16 ILE 6 HD13 0.06 -0.03 -0.02 -0.04 0.88 0.84 1ih9A16 THR 7 H 0.03 0.28 -1.60 -0.55 8.28 6.44 1ih9A16 THR 7 HA 0.02 0.08 0.45 -0.75 4.39 4.19 1ih9A16 THR 7 HB 0.02 0.08 0.16 -0.04 4.32 4.53 1ih9A16 THR 7 HG23 0.01 -0.02 0.06 -0.04 1.22 1.23 1ih9A16 LEU 9 H 0.02 0.13 -0.16 -0.55 8.37 7.82 1ih9A16 LEU 9 HA 0.01 -0.05 0.07 -0.75 4.35 3.63 1ih9A16 LEU 9 HB2 0.02 0.03 0.03 -0.04 1.64 1.68 1ih9A16 LEU 9 HB3 0.01 -0.02 0.05 -0.04 1.64 1.65 1ih9A16 LEU 9 HG 0.02 -0.01 0.00 -0.04 1.64 1.61 1ih9A16 LEU 9 HD13 0.02 -0.00 -0.00 -0.04 0.93 0.90 1ih9A16 LEU 9 HD23 0.01 -0.00 -0.03 -0.04 0.89 0.83 1ih9A16 GLN 12 H 0.01 0.15 0.07 -0.55 8.47 8.15 1ih9A16 GLN 12 HA 0.00 -0.04 0.16 -0.75 4.36 3.73 1ih9A16 GLN 12 HB2 0.01 0.06 -0.62 -0.04 2.15 1.56 1ih9A16 GLN 12 HB3 0.01 -0.05 -0.16 -0.04 2.02 1.78 1ih9A16 GLN 12 HG2 0.01 -0.02 -0.06 -0.04 2.40 2.28 1ih9A16 GLN 12 HG3 0.01 0.01 -0.08 -0.04 2.39 2.28 1ih9A16 GLN 12 HE21 0.01 0.03 -0.05 -0.04 6.97 6.91 1ih9A16 GLN 12 HE22 0.01 -0.03 -0.05 -0.04 7.69 7.58 1ih9A16 PRO 16 HA 0.00 -0.02 0.10 -0.51 4.44 4.01 1ih9A16 PRO 16 HB2 0.00 -0.02 0.10 -0.04 2.28 2.32 1ih9A16 PRO 16 HB3 0.00 -0.02 0.13 -0.04 2.02 2.09 1ih9A16 PRO 16 HG2 0.00 0.01 -0.19 -0.04 2.03 1.81 1ih9A16 PRO 16 HG3 0.00 0.04 0.51 -0.04 2.03 2.54 1ih9A16 PRO 16 HD2 0.00 -0.06 -0.09 -0.04 3.68 3.49 1ih9A16 PRO 16 HD3 0.00 -0.04 -2.63 -0.04 3.65 0.94