============================================================================= 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 -6.438 7.915 -1.496 -99.200 -91.000 TRP6 1 1.020 -6.504 7.743 -3.843 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dlzA8 TRP 2 H 0.25 0.14 0.11 -0.55 7.97 7.92 1dlzA8 TRP 2 HA 0.00 0.02 0.17 -0.75 4.62 4.05 1dlzA8 TRP 2 HB2 0.00 0.02 0.05 -0.04 3.23 3.27 1dlzA8 TRP 2 HB3 0.00 -0.01 0.02 -0.04 3.23 3.20 1dlzA8 TRP 2 HD1 0.00 0.00 0.03 -0.04 7.22 7.22 1dlzA8 TRP 2 HE1 0.00 0.02 0.01 -0.04 10.20 10.20 1dlzA8 TRP 2 HE3 0.00 -0.02 -0.10 -0.04 7.59 7.42 1dlzA8 TRP 2 HZ2 0.00 0.02 0.00 -0.04 7.44 7.42 1dlzA8 TRP 2 HZ3 0.00 0.01 -0.03 -0.04 7.13 7.06 1dlzA8 TRP 2 HH2 0.00 0.01 -0.01 -0.04 7.19 7.15 1dlzA8 ILE 3 H 0.12 0.12 0.10 -0.55 8.25 8.04 1dlzA8 ILE 3 HA -0.21 0.15 0.69 -0.75 4.18 4.06 1dlzA8 ILE 3 HB 0.02 -0.01 0.12 -0.04 1.89 1.98 1dlzA8 ILE 3 HG12 0.03 0.05 0.03 -0.04 1.49 1.56 1dlzA8 ILE 3 HG13 0.15 -0.06 0.04 -0.04 1.21 1.30 1dlzA8 ILE 3 HG23 -0.04 0.02 -0.05 -0.04 0.93 0.83 1dlzA8 ILE 3 HD13 0.07 0.02 0.02 -0.04 0.88 0.94 1dlzA8 GLN 4 H -0.01 0.07 -0.08 -0.55 8.47 7.90 1dlzA8 GLN 4 HA -0.05 0.11 0.48 -0.75 4.36 4.14 1dlzA8 GLN 4 HB2 -0.00 0.02 0.08 -0.04 2.15 2.20 1dlzA8 GLN 4 HB3 -0.02 0.06 0.08 -0.04 2.02 2.11 1dlzA8 GLN 4 HG2 -0.01 -0.06 -0.02 -0.04 2.40 2.28 1dlzA8 GLN 4 HG3 -0.00 0.04 0.02 -0.04 2.39 2.41 1dlzA8 GLN 4 HE21 -0.01 -0.02 -0.05 -0.04 6.97 6.85 1dlzA8 GLN 4 HE22 -0.02 0.03 -0.01 -0.04 7.69 7.65 1dlzA8 ILE 6 H -0.34 0.38 -0.08 -0.55 8.25 7.66 1dlzA8 ILE 6 HA -0.21 -0.06 0.32 -0.75 4.18 3.47 1dlzA8 ILE 6 HB -0.34 0.07 0.16 -0.04 1.89 1.74 1dlzA8 ILE 6 HG12 -0.52 -0.05 0.07 -0.04 1.49 0.95 1dlzA8 ILE 6 HG13 -0.87 0.09 0.15 -0.04 1.21 0.53 1dlzA8 ILE 6 HG23 -0.20 -0.02 -0.10 -0.04 0.93 0.57 1dlzA8 ILE 6 HD13 -1.25 -0.03 0.01 -0.04 0.88 -0.44 1dlzA8 THR 7 H -0.13 0.57 -0.25 -0.55 8.28 7.92 1dlzA8 THR 7 HA -0.07 0.05 0.16 -0.75 4.39 3.77 1dlzA8 THR 7 HB -0.04 -0.01 0.09 -0.04 4.32 4.31 1dlzA8 THR 7 HG23 -0.06 0.02 0.00 -0.04 1.22 1.13 1dlzA8 LEU 9 H -0.07 0.27 -0.12 -0.55 8.37 7.91 1dlzA8 LEU 9 HA -0.03 -0.08 0.13 -0.75 4.35 3.60 1dlzA8 LEU 9 HB2 -0.08 0.12 0.11 -0.04 1.64 1.75 1dlzA8 LEU 9 HB3 -0.05 -0.05 0.08 -0.04 1.64 1.58 1dlzA8 LEU 9 HG -0.04 -0.01 0.01 -0.04 1.64 1.56 1dlzA8 LEU 9 HD13 -0.05 -0.01 0.01 -0.04 0.93 0.84 1dlzA8 LEU 9 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.81 1dlzA8 GLN 12 H -0.02 0.16 0.08 -0.55 8.47 8.14 1dlzA8 GLN 12 HA -0.01 -0.06 0.17 -0.75 4.36 3.70 1dlzA8 GLN 12 HB2 -0.02 0.03 -0.61 -0.04 2.15 1.52 1dlzA8 GLN 12 HB3 -0.01 -0.05 -0.14 -0.04 2.02 1.78 1dlzA8 GLN 12 HG2 -0.01 -0.02 -0.04 -0.04 2.40 2.28 1dlzA8 GLN 12 HG3 -0.01 -0.00 -0.02 -0.04 2.39 2.31 1dlzA8 GLN 12 HE21 -0.01 -0.00 -0.05 -0.04 6.97 6.87 1dlzA8 GLN 12 HE22 -0.01 -0.02 -0.03 -0.04 7.69 7.58 1dlzA8 PRO 16 HA -0.00 -0.03 0.10 -0.51 4.44 4.00 1dlzA8 PRO 16 HB2 -0.00 -0.03 0.07 -0.04 2.28 2.27 1dlzA8 PRO 16 HB3 -0.00 -0.02 0.16 -0.04 2.02 2.11 1dlzA8 PRO 16 HG2 -0.01 -0.05 -0.53 -0.04 2.03 1.40 1dlzA8 PRO 16 HG3 -0.01 0.07 0.59 -0.04 2.03 2.64 1dlzA8 PRO 16 HD2 -0.01 -0.06 0.96 -0.04 3.68 4.53 1dlzA8 PRO 16 HD3 -0.01 -0.02 -7.18 -0.04 3.65 -3.60