============================================================================= 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 -10.895 4.051 -1.241 -99.200 -91.000 TRP6 1 1.020 -10.195 5.554 0.430 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ih9A4 TRP 2 H 0.24 0.14 0.12 -0.55 7.97 7.93 1ih9A4 TRP 2 HA 0.00 0.02 0.19 -0.75 4.62 4.08 1ih9A4 TRP 2 HB2 0.00 0.02 0.06 -0.04 3.23 3.27 1ih9A4 TRP 2 HB3 0.00 0.00 -0.00 -0.04 3.23 3.19 1ih9A4 TRP 2 HD1 0.00 -0.00 0.03 -0.04 7.22 7.21 1ih9A4 TRP 2 HE1 0.00 0.02 0.01 -0.04 10.20 10.19 1ih9A4 TRP 2 HE3 0.00 -0.01 -0.13 -0.04 7.59 7.40 1ih9A4 TRP 2 HZ2 0.00 0.01 0.00 -0.04 7.44 7.42 1ih9A4 TRP 2 HZ3 0.00 0.01 -0.03 -0.04 7.13 7.07 1ih9A4 TRP 2 HH2 0.00 0.02 -0.00 -0.04 7.19 7.16 1ih9A4 ILE 3 H 0.19 0.09 0.10 -0.55 8.25 8.09 1ih9A4 ILE 3 HA -0.00 0.17 0.77 -0.75 4.18 4.36 1ih9A4 ILE 3 HB 0.10 0.03 0.10 -0.04 1.89 2.08 1ih9A4 ILE 3 HG12 0.01 0.01 -0.10 -0.04 1.49 1.37 1ih9A4 ILE 3 HG13 0.02 0.02 0.05 -0.04 1.21 1.26 1ih9A4 ILE 3 HG23 0.06 0.01 0.01 -0.04 0.93 0.97 1ih9A4 ILE 3 HD13 0.03 0.01 -0.01 -0.04 0.88 0.87 1ih9A4 GLN 4 H 0.04 0.07 -0.10 -0.55 8.47 7.94 1ih9A4 GLN 4 HA -0.01 0.14 0.45 -0.75 4.36 4.19 1ih9A4 GLN 4 HB2 0.02 -0.02 0.10 -0.04 2.15 2.21 1ih9A4 GLN 4 HB3 0.01 0.06 0.07 -0.04 2.02 2.12 1ih9A4 GLN 4 HG2 -0.00 0.02 0.07 -0.04 2.40 2.45 1ih9A4 GLN 4 HG3 0.00 0.01 0.04 -0.04 2.39 2.40 1ih9A4 GLN 4 HE21 0.00 0.01 0.02 -0.04 6.97 6.96 1ih9A4 GLN 4 HE22 0.01 0.02 0.01 -0.04 7.69 7.69 1ih9A4 ILE 6 H -0.22 0.35 -0.08 -0.55 8.25 7.75 1ih9A4 ILE 6 HA -0.18 -0.07 0.27 -0.75 4.18 3.44 1ih9A4 ILE 6 HB -0.32 0.10 0.17 -0.04 1.89 1.79 1ih9A4 ILE 6 HG12 -0.13 -0.01 0.06 -0.04 1.49 1.37 1ih9A4 ILE 6 HG13 -0.24 -0.02 0.08 -0.04 1.21 0.99 1ih9A4 ILE 6 HG23 -0.07 0.02 -0.05 -0.04 0.93 0.79 1ih9A4 ILE 6 HD13 -0.19 -0.01 0.02 -0.04 0.88 0.66 1ih9A4 THR 7 H -0.07 0.30 -1.36 -0.55 8.28 6.59 1ih9A4 THR 7 HA -0.04 0.10 0.51 -0.75 4.39 4.20 1ih9A4 THR 7 HB -0.03 0.07 0.15 -0.04 4.32 4.48 1ih9A4 THR 7 HG23 -0.02 -0.02 0.07 -0.04 1.22 1.21 1ih9A4 LEU 9 H -0.07 0.14 -0.14 -0.55 8.37 7.75 1ih9A4 LEU 9 HA -0.05 -0.04 0.06 -0.75 4.35 3.56 1ih9A4 LEU 9 HB2 -0.10 0.02 -0.01 -0.04 1.64 1.51 1ih9A4 LEU 9 HB3 -0.08 -0.01 0.03 -0.04 1.64 1.54 1ih9A4 LEU 9 HG -0.06 -0.01 -0.01 -0.04 1.64 1.51 1ih9A4 LEU 9 HD13 -0.11 -0.00 -0.03 -0.04 0.93 0.75 1ih9A4 LEU 9 HD23 -0.05 -0.00 -0.04 -0.04 0.89 0.76 1ih9A4 GLN 12 H -0.03 0.15 0.07 -0.55 8.47 8.11 1ih9A4 GLN 12 HA -0.02 -0.04 0.15 -0.75 4.36 3.71 1ih9A4 GLN 12 HB2 -0.03 0.05 -0.60 -0.04 2.15 1.53 1ih9A4 GLN 12 HB3 -0.02 -0.04 -0.15 -0.04 2.02 1.76 1ih9A4 GLN 12 HG2 -0.02 -0.01 -0.06 -0.04 2.40 2.27 1ih9A4 GLN 12 HG3 -0.03 0.01 -0.07 -0.04 2.39 2.26 1ih9A4 GLN 12 HE21 -0.03 0.03 -0.05 -0.04 6.97 6.87 1ih9A4 GLN 12 HE22 -0.02 -0.03 -0.05 -0.04 7.69 7.55 1ih9A4 PRO 16 HA -0.01 -0.02 0.09 -0.51 4.44 4.00 1ih9A4 PRO 16 HB2 -0.01 -0.02 0.09 -0.04 2.28 2.30 1ih9A4 PRO 16 HB3 -0.01 -0.02 0.14 -0.04 2.02 2.09 1ih9A4 PRO 16 HG2 -0.01 -0.01 -0.44 -0.04 2.03 1.53 1ih9A4 PRO 16 HG3 -0.01 0.07 0.70 -0.04 2.03 2.74 1ih9A4 PRO 16 HD2 -0.01 -0.07 0.29 -0.04 3.68 3.85 1ih9A4 PRO 16 HD3 -0.01 -0.03 -2.76 -0.04 3.65 0.80