============================================================================= 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 -6.362 11.182 0.120 -99.200 -91.000 TRP6 1 1.020 -7.288 12.883 -1.224 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dlzA7 TRP 2 H -0.14 0.14 0.11 -0.55 7.97 7.54 1dlzA7 TRP 2 HA 0.00 0.02 0.19 -0.75 4.62 4.08 1dlzA7 TRP 2 HB2 0.00 -0.02 0.03 -0.04 3.23 3.20 1dlzA7 TRP 2 HB3 0.00 0.03 0.00 -0.04 3.23 3.22 1dlzA7 TRP 2 HD1 0.00 -0.01 0.04 -0.04 7.22 7.21 1dlzA7 TRP 2 HE1 0.00 0.02 0.01 -0.04 10.20 10.19 1dlzA7 TRP 2 HE3 0.00 -0.01 0.01 -0.04 7.59 7.54 1dlzA7 TRP 2 HZ2 0.00 0.01 0.01 -0.04 7.44 7.42 1dlzA7 TRP 2 HZ3 0.00 0.01 0.01 -0.04 7.13 7.10 1dlzA7 TRP 2 HH2 0.00 0.01 0.01 -0.04 7.19 7.17 1dlzA7 ILE 3 H 0.14 0.12 0.10 -0.55 8.25 8.06 1dlzA7 ILE 3 HA 0.09 0.14 0.68 -0.75 4.18 4.34 1dlzA7 ILE 3 HB 0.05 0.05 0.09 -0.04 1.89 2.03 1dlzA7 ILE 3 HG12 0.03 0.05 0.03 -0.04 1.49 1.56 1dlzA7 ILE 3 HG13 0.03 -0.08 0.10 -0.04 1.21 1.22 1dlzA7 ILE 3 HG23 0.09 0.02 0.03 -0.04 0.93 1.03 1dlzA7 ILE 3 HD13 0.02 0.02 -0.12 -0.04 0.88 0.76 1dlzA7 GLN 4 H 0.05 0.08 -0.16 -0.55 8.47 7.89 1dlzA7 GLN 4 HA 0.03 0.13 0.56 -0.75 4.36 4.33 1dlzA7 GLN 4 HB2 0.02 0.02 0.08 -0.04 2.15 2.22 1dlzA7 GLN 4 HB3 0.02 0.06 0.08 -0.04 2.02 2.14 1dlzA7 GLN 4 HG2 0.01 -0.05 -0.04 -0.04 2.40 2.28 1dlzA7 GLN 4 HG3 0.00 0.04 0.01 -0.04 2.39 2.41 1dlzA7 GLN 4 HE21 0.01 -0.01 -0.03 -0.04 6.97 6.89 1dlzA7 GLN 4 HE22 0.01 0.03 -0.01 -0.04 7.69 7.68 1dlzA7 ILE 6 H 0.07 0.40 -0.02 -0.55 8.25 8.15 1dlzA7 ILE 6 HA 0.03 -0.06 0.33 -0.75 4.18 3.73 1dlzA7 ILE 6 HB 0.03 -0.00 0.10 -0.04 1.89 1.98 1dlzA7 ILE 6 HG12 0.01 -0.02 -0.02 -0.04 1.49 1.43 1dlzA7 ILE 6 HG13 0.02 0.00 -0.14 -0.04 1.21 1.04 1dlzA7 ILE 6 HG23 0.05 0.01 0.05 -0.04 0.93 1.00 1dlzA7 ILE 6 HD13 0.01 -0.01 0.04 -0.04 0.88 0.87 1dlzA7 THR 7 H 0.04 0.42 -0.46 -0.55 8.28 7.72 1dlzA7 THR 7 HA 0.02 0.05 0.18 -0.75 4.39 3.88 1dlzA7 THR 7 HB 0.02 0.00 0.14 -0.04 4.32 4.45 1dlzA7 THR 7 HG23 0.01 -0.01 0.06 -0.04 1.22 1.24 1dlzA7 LEU 9 H 0.02 0.25 -0.16 -0.55 8.37 7.93 1dlzA7 LEU 9 HA 0.01 -0.08 0.12 -0.75 4.35 3.65 1dlzA7 LEU 9 HB2 0.02 0.10 0.11 -0.04 1.64 1.83 1dlzA7 LEU 9 HB3 0.01 -0.05 0.08 -0.04 1.64 1.64 1dlzA7 LEU 9 HG 0.02 -0.01 0.01 -0.04 1.64 1.62 1dlzA7 LEU 9 HD13 0.02 -0.01 0.02 -0.04 0.93 0.91 1dlzA7 LEU 9 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.84 1dlzA7 GLN 12 H 0.01 0.16 0.08 -0.55 8.47 8.16 1dlzA7 GLN 12 HA 0.00 -0.06 0.16 -0.75 4.36 3.71 1dlzA7 GLN 12 HB2 0.01 0.04 -0.60 -0.04 2.15 1.56 1dlzA7 GLN 12 HB3 0.01 -0.05 -0.13 -0.04 2.02 1.81 1dlzA7 GLN 12 HG2 0.01 -0.03 -0.07 -0.04 2.40 2.26 1dlzA7 GLN 12 HG3 0.00 -0.02 -0.04 -0.04 2.39 2.30 1dlzA7 GLN 12 HE21 0.01 -0.02 -0.05 -0.04 6.97 6.87 1dlzA7 GLN 12 HE22 0.01 -0.01 -0.02 -0.04 7.69 7.63 1dlzA7 PRO 16 HA 0.00 -0.03 0.10 -0.51 4.44 4.00 1dlzA7 PRO 16 HB2 0.00 -0.03 0.09 -0.04 2.28 2.30 1dlzA7 PRO 16 HB3 0.00 -0.03 0.14 -0.04 2.02 2.10 1dlzA7 PRO 16 HG2 0.00 -0.05 -0.39 -0.04 2.03 1.55 1dlzA7 PRO 16 HG3 0.00 0.06 0.61 -0.04 2.03 2.66 1dlzA7 PRO 16 HD2 0.00 -0.05 1.15 -0.04 3.68 4.74 1dlzA7 PRO 16 HD3 0.00 -0.04 -4.94 -0.04 3.65 -1.36