============================================================================= 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 -6.486 10.945 0.283 -99.200 -91.000 TRP6 1 1.020 -7.440 9.375 1.758 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dlzA1 TRP 2 H -0.01 0.15 0.11 -0.55 7.97 7.67 1dlzA1 TRP 2 HA 0.00 0.02 0.17 -0.75 4.62 4.05 1dlzA1 TRP 2 HB2 0.00 -0.01 0.02 -0.04 3.23 3.20 1dlzA1 TRP 2 HB3 0.00 0.03 0.01 -0.04 3.23 3.22 1dlzA1 TRP 2 HD1 0.00 -0.00 0.02 -0.04 7.22 7.20 1dlzA1 TRP 2 HE1 0.00 0.01 0.01 -0.04 10.20 10.18 1dlzA1 TRP 2 HE3 0.00 -0.02 0.04 -0.04 7.59 7.57 1dlzA1 TRP 2 HZ2 0.00 0.01 0.01 -0.04 7.44 7.42 1dlzA1 TRP 2 HZ3 0.00 0.02 0.00 -0.04 7.13 7.11 1dlzA1 TRP 2 HH2 0.00 0.02 0.00 -0.04 7.19 7.17 1dlzA1 ILE 3 H 0.13 0.13 0.10 -0.55 8.25 8.06 1dlzA1 ILE 3 HA 0.09 0.15 0.68 -0.75 4.18 4.35 1dlzA1 ILE 3 HB 0.05 -0.01 0.12 -0.04 1.89 2.01 1dlzA1 ILE 3 HG12 0.07 0.05 0.03 -0.04 1.49 1.59 1dlzA1 ILE 3 HG13 0.10 -0.07 0.05 -0.04 1.21 1.25 1dlzA1 ILE 3 HG23 0.03 0.02 -0.04 -0.04 0.93 0.90 1dlzA1 ILE 3 HD13 0.04 0.02 0.02 -0.04 0.88 0.92 1dlzA1 GLN 4 H 0.02 0.07 -0.08 -0.55 8.47 7.93 1dlzA1 GLN 4 HA 0.01 0.11 0.49 -0.75 4.36 4.22 1dlzA1 GLN 4 HB2 -0.03 0.01 0.09 -0.04 2.15 2.17 1dlzA1 GLN 4 HB3 -0.02 0.06 0.08 -0.04 2.02 2.10 1dlzA1 GLN 4 HG2 -0.00 -0.05 -0.03 -0.04 2.40 2.28 1dlzA1 GLN 4 HG3 -0.02 0.03 0.02 -0.04 2.39 2.39 1dlzA1 GLN 4 HE21 -0.01 -0.00 -0.00 -0.04 6.97 6.92 1dlzA1 GLN 4 HE22 -0.00 0.03 0.00 -0.04 7.69 7.68 1dlzA1 ILE 6 H 0.11 0.40 -0.03 -0.55 8.25 8.19 1dlzA1 ILE 6 HA 0.06 -0.07 0.33 -0.75 4.18 3.75 1dlzA1 ILE 6 HB 0.04 -0.04 -0.00 -0.04 1.89 1.86 1dlzA1 ILE 6 HG12 0.09 0.15 0.21 -0.04 1.49 1.90 1dlzA1 ILE 6 HG13 0.05 0.05 0.07 -0.04 1.21 1.34 1dlzA1 ILE 6 HG23 0.08 -0.00 0.07 -0.04 0.93 1.04 1dlzA1 ILE 6 HD13 0.04 -0.03 0.00 -0.04 0.88 0.85 1dlzA1 THR 7 H 0.04 0.55 -0.32 -0.55 8.28 8.00 1dlzA1 THR 7 HA 0.02 0.05 0.19 -0.75 4.39 3.90 1dlzA1 THR 7 HB 0.02 -0.01 0.09 -0.04 4.32 4.37 1dlzA1 THR 7 HG23 0.01 -0.01 0.04 -0.04 1.22 1.22 1dlzA1 LEU 9 H 0.02 0.24 -0.16 -0.55 8.37 7.92 1dlzA1 LEU 9 HA 0.02 -0.09 0.13 -0.75 4.35 3.66 1dlzA1 LEU 9 HB2 0.03 0.04 0.11 -0.04 1.64 1.78 1dlzA1 LEU 9 HB3 0.03 -0.04 0.09 -0.04 1.64 1.67 1dlzA1 LEU 9 HG 0.02 -0.02 0.01 -0.04 1.64 1.60 1dlzA1 LEU 9 HD13 0.04 -0.01 -0.00 -0.04 0.93 0.92 1dlzA1 LEU 9 HD23 0.03 -0.00 0.02 -0.04 0.89 0.89 1dlzA1 GLN 12 H 0.01 0.16 0.08 -0.55 8.47 8.17 1dlzA1 GLN 12 HA 0.01 -0.06 0.12 -0.75 4.36 3.67 1dlzA1 GLN 12 HB2 0.01 0.06 -0.63 -0.04 2.15 1.55 1dlzA1 GLN 12 HB3 0.01 -0.05 -0.14 -0.04 2.02 1.79 1dlzA1 GLN 12 HG2 0.01 -0.03 -0.04 -0.04 2.40 2.29 1dlzA1 GLN 12 HG3 0.01 0.00 -0.02 -0.04 2.39 2.34 1dlzA1 GLN 12 HE21 0.01 -0.01 -0.03 -0.04 6.97 6.89 1dlzA1 GLN 12 HE22 0.01 -0.02 -0.03 -0.04 7.69 7.61 1dlzA1 PRO 16 HA 0.00 -0.03 0.10 -0.51 4.44 4.01 1dlzA1 PRO 16 HB2 0.01 -0.03 0.07 -0.04 2.28 2.28 1dlzA1 PRO 16 HB3 0.01 -0.03 0.15 -0.04 2.02 2.11 1dlzA1 PRO 16 HG2 0.01 -0.05 -0.41 -0.04 2.03 1.54 1dlzA1 PRO 16 HG3 0.01 0.04 0.55 -0.04 2.03 2.58 1dlzA1 PRO 16 HD2 0.01 -0.04 0.68 -0.04 3.68 4.29 1dlzA1 PRO 16 HD3 0.01 -0.03 -6.49 -0.04 3.65 -2.90