============================================================================= 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 -8.043 5.342 7.939 -99.200 -91.000 TRP6 1 1.020 -5.867 5.202 8.810 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r9uA4 TRP 2 H 0.20 0.16 0.13 -0.55 7.97 7.92 1r9uA4 TRP 2 HA 0.00 0.03 0.21 -0.75 4.62 4.10 1r9uA4 TRP 2 HB2 0.00 0.03 0.01 -0.04 3.23 3.23 1r9uA4 TRP 2 HB3 0.00 0.03 0.06 -0.04 3.23 3.28 1r9uA4 TRP 2 HD1 0.00 0.02 0.05 -0.04 7.22 7.25 1r9uA4 TRP 2 HE1 0.00 0.03 0.02 -0.04 10.20 10.21 1r9uA4 TRP 2 HE3 0.00 0.00 -0.22 -0.04 7.59 7.33 1r9uA4 TRP 2 HZ2 0.00 0.02 -0.00 -0.04 7.44 7.42 1r9uA4 TRP 2 HZ3 0.00 0.03 -0.05 -0.04 7.13 7.06 1r9uA4 TRP 2 HH2 0.00 0.03 -0.02 -0.04 7.19 7.16 1r9uA4 ILE 3 H -1.16 0.12 0.12 -0.55 8.25 6.78 1r9uA4 ILE 3 HA -0.65 0.14 0.48 -0.75 4.18 3.40 1r9uA4 ILE 3 HB -1.91 0.02 0.10 -0.04 1.89 0.06 1r9uA4 ILE 3 HG12 -0.44 0.03 0.01 -0.04 1.49 1.05 1r9uA4 ILE 3 HG13 -0.35 0.00 -0.01 -0.04 1.21 0.81 1r9uA4 ILE 3 HG23 -0.49 0.01 -0.03 -0.04 0.93 0.37 1r9uA4 ILE 3 HD13 -0.52 0.01 0.03 -0.04 0.88 0.35 1r9uA4 GLN 4 H -0.25 0.10 -0.17 -0.55 8.47 7.59 1r9uA4 GLN 4 HA -0.12 0.15 0.37 -0.75 4.36 4.00 1r9uA4 GLN 4 HB2 -0.08 0.02 0.06 -0.04 2.15 2.11 1r9uA4 GLN 4 HB3 -0.06 0.07 0.07 -0.04 2.02 2.06 1r9uA4 GLN 4 HG2 -0.09 0.05 0.01 -0.04 2.40 2.33 1r9uA4 GLN 4 HG3 -0.14 -0.07 -0.02 -0.04 2.39 2.11 1r9uA4 GLN 4 HE21 -0.10 -0.07 0.02 -0.04 6.97 6.78 1r9uA4 GLN 4 HE22 -0.04 0.03 0.01 -0.04 7.69 7.65 1r9uA4 ILE 6 H -0.01 0.46 -0.10 -0.55 8.25 8.05 1r9uA4 ILE 6 HA 0.03 -0.09 0.33 -0.75 4.18 3.70 1r9uA4 ILE 6 HB -0.04 0.01 0.12 -0.04 1.89 1.94 1r9uA4 ILE 6 HG12 0.11 -0.05 0.05 -0.04 1.49 1.56 1r9uA4 ILE 6 HG13 0.15 0.09 0.12 -0.04 1.21 1.53 1r9uA4 ILE 6 HG23 0.02 -0.02 -0.16 -0.04 0.93 0.73 1r9uA4 ILE 6 HD13 0.31 -0.04 -0.03 -0.04 0.88 1.08 1r9uA4 THR 7 H -0.08 0.57 -0.66 -0.55 8.28 7.56 1r9uA4 THR 7 HA -0.04 0.01 0.10 -0.75 4.39 3.70 1r9uA4 THR 7 HB -0.08 0.04 0.17 -0.04 4.32 4.42 1r9uA4 THR 7 HG23 -0.05 -0.02 0.08 -0.04 1.22 1.18 1r9uA4 LEU 9 H -0.00 0.34 -0.08 -0.55 8.37 8.08 1r9uA4 LEU 9 HA 0.00 -0.08 0.14 -0.75 4.35 3.66 1r9uA4 LEU 9 HB2 0.01 0.07 0.09 -0.04 1.64 1.77 1r9uA4 LEU 9 HB3 0.01 -0.06 0.08 -0.04 1.64 1.62 1r9uA4 LEU 9 HG 0.01 0.02 -0.02 -0.04 1.64 1.60 1r9uA4 LEU 9 HD13 0.02 -0.01 -0.01 -0.04 0.93 0.89 1r9uA4 LEU 9 HD23 0.01 -0.01 -0.00 -0.04 0.89 0.84 1r9uA4 GLN 12 H 0.00 0.16 0.06 -0.55 8.47 8.15 1r9uA4 GLN 12 HA 0.00 -0.06 0.13 -0.75 4.36 3.67 1r9uA4 GLN 12 HB2 0.00 0.17 -0.84 -0.04 2.15 1.44 1r9uA4 GLN 12 HB3 0.00 -0.06 -0.07 -0.04 2.02 1.85 1r9uA4 GLN 12 HG2 0.00 -0.04 -0.08 -0.04 2.40 2.24 1r9uA4 GLN 12 HG3 0.00 -0.03 -0.04 -0.04 2.39 2.27 1r9uA4 GLN 12 HE21 -0.00 -0.02 -0.07 -0.04 6.97 6.83 1r9uA4 GLN 12 HE22 -0.00 0.01 -0.00 -0.04 7.69 7.66 1r9uA4 PRO 16 HA 0.00 -0.02 0.08 -0.51 4.44 3.99 1r9uA4 PRO 16 HB2 0.00 -0.03 0.03 -0.04 2.28 2.25 1r9uA4 PRO 16 HB3 0.00 -0.01 0.09 -0.04 2.02 2.05 1r9uA4 PRO 16 HG2 0.00 -0.03 -0.12 -0.04 2.03 1.84 1r9uA4 PRO 16 HG3 0.00 0.00 0.12 -0.04 2.03 2.11 1r9uA4 PRO 16 HD2 0.00 -0.03 -1.81 -0.04 3.68 1.80 1r9uA4 PRO 16 HD3 0.00 0.19 29.52 -0.04 3.65 33.32