============================================================================= 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 -5.942 7.744 -2.738 -99.200 -91.000 TRP6 1 1.020 -5.519 8.026 -5.039 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dlzA18 TRP 2 H 0.24 0.14 0.10 -0.55 7.97 7.91 1dlzA18 TRP 2 HA 0.00 0.02 0.18 -0.75 4.62 4.07 1dlzA18 TRP 2 HB2 0.00 0.03 0.05 -0.04 3.23 3.27 1dlzA18 TRP 2 HB3 0.00 -0.02 0.04 -0.04 3.23 3.20 1dlzA18 TRP 2 HD1 0.00 0.00 0.04 -0.04 7.22 7.23 1dlzA18 TRP 2 HE1 0.00 0.02 0.01 -0.04 10.20 10.19 1dlzA18 TRP 2 HE3 0.00 -0.03 -0.06 -0.04 7.59 7.46 1dlzA18 TRP 2 HZ2 0.00 0.02 -0.01 -0.04 7.44 7.41 1dlzA18 TRP 2 HZ3 0.00 0.01 -0.03 -0.04 7.13 7.07 1dlzA18 TRP 2 HH2 0.00 0.02 -0.02 -0.04 7.19 7.15 1dlzA18 ILE 3 H 0.04 0.13 0.10 -0.55 8.25 7.96 1dlzA18 ILE 3 HA -0.46 0.14 0.63 -0.75 4.18 3.73 1dlzA18 ILE 3 HB -0.05 -0.01 0.12 -0.04 1.89 1.92 1dlzA18 ILE 3 HG12 0.07 -0.05 0.06 -0.04 1.49 1.52 1dlzA18 ILE 3 HG13 -0.00 0.05 0.03 -0.04 1.21 1.25 1dlzA18 ILE 3 HG23 -0.11 0.02 -0.04 -0.04 0.93 0.76 1dlzA18 ILE 3 HD13 -0.31 0.02 -0.03 -0.04 0.88 0.52 1dlzA18 GLN 4 H -0.06 0.08 -0.09 -0.55 8.47 7.85 1dlzA18 GLN 4 HA -0.08 0.12 0.54 -0.75 4.36 4.19 1dlzA18 GLN 4 HB2 -0.02 0.02 0.08 -0.04 2.15 2.19 1dlzA18 GLN 4 HB3 -0.03 0.06 0.08 -0.04 2.02 2.10 1dlzA18 GLN 4 HG2 -0.03 -0.05 -0.02 -0.04 2.40 2.26 1dlzA18 GLN 4 HG3 -0.02 0.04 0.02 -0.04 2.39 2.39 1dlzA18 GLN 4 HE21 -0.04 -0.03 -0.08 -0.04 6.97 6.77 1dlzA18 GLN 4 HE22 -0.04 0.04 -0.02 -0.04 7.69 7.63 1dlzA18 ILE 6 H -0.29 0.41 -0.01 -0.55 8.25 7.81 1dlzA18 ILE 6 HA -0.12 -0.06 0.33 -0.75 4.18 3.57 1dlzA18 ILE 6 HB -0.21 -0.03 -0.01 -0.04 1.89 1.60 1dlzA18 ILE 6 HG12 -0.70 0.17 0.20 -0.04 1.49 1.12 1dlzA18 ILE 6 HG13 -0.33 0.04 0.07 -0.04 1.21 0.96 1dlzA18 ILE 6 HG23 -0.28 -0.00 0.07 -0.04 0.93 0.68 1dlzA18 ILE 6 HD13 -0.54 -0.03 -0.00 -0.04 0.88 0.27 1dlzA18 THR 7 H -0.16 0.52 -0.30 -0.55 8.28 7.79 1dlzA18 THR 7 HA -0.09 0.05 0.13 -0.75 4.39 3.73 1dlzA18 THR 7 HB -0.08 -0.01 0.10 -0.04 4.32 4.30 1dlzA18 THR 7 HG23 -0.05 -0.01 0.05 -0.04 1.22 1.16 1dlzA18 LEU 9 H -0.05 0.24 -0.15 -0.55 8.37 7.86 1dlzA18 LEU 9 HA -0.02 -0.08 0.13 -0.75 4.35 3.62 1dlzA18 LEU 9 HB2 -0.04 0.06 0.11 -0.04 1.64 1.73 1dlzA18 LEU 9 HB3 -0.03 -0.04 0.09 -0.04 1.64 1.62 1dlzA18 LEU 9 HG -0.01 -0.02 0.02 -0.04 1.64 1.59 1dlzA18 LEU 9 HD13 -0.01 -0.01 -0.00 -0.04 0.93 0.87 1dlzA18 LEU 9 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.82 1dlzA18 GLN 12 H -0.02 0.16 0.07 -0.55 8.47 8.14 1dlzA18 GLN 12 HA -0.01 -0.06 0.15 -0.75 4.36 3.68 1dlzA18 GLN 12 HB2 -0.01 0.04 -0.63 -0.04 2.15 1.51 1dlzA18 GLN 12 HB3 -0.01 -0.05 -0.15 -0.04 2.02 1.77 1dlzA18 GLN 12 HG2 -0.01 -0.02 -0.04 -0.04 2.40 2.28 1dlzA18 GLN 12 HG3 -0.01 -0.00 -0.01 -0.04 2.39 2.33 1dlzA18 GLN 12 HE21 -0.01 0.03 -0.02 -0.04 6.97 6.92 1dlzA18 GLN 12 HE22 -0.01 -0.03 -0.03 -0.04 7.69 7.58 1dlzA18 PRO 16 HA 0.00 -0.03 0.10 -0.51 4.44 4.00 1dlzA18 PRO 16 HB2 0.00 -0.03 0.08 -0.04 2.28 2.29 1dlzA18 PRO 16 HB3 0.00 -0.03 0.14 -0.04 2.02 2.09 1dlzA18 PRO 16 HG2 -0.00 -0.04 -0.32 -0.04 2.03 1.63 1dlzA18 PRO 16 HG3 -0.00 0.04 0.54 -0.04 2.03 2.57 1dlzA18 PRO 16 HD2 -0.00 -0.04 1.17 -0.04 3.68 4.77 1dlzA18 PRO 16 HD3 -0.00 -0.04 -5.11 -0.04 3.65 -1.54