============================================================================= 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 -4.398 10.873 -3.505 -99.200 -91.000 TRP6 1 1.020 -4.192 13.210 -3.287 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dlzA9 TRP 2 H 0.33 0.15 0.11 -0.55 7.97 8.00 1dlzA9 TRP 2 HA 0.00 0.02 0.19 -0.75 4.62 4.07 1dlzA9 TRP 2 HB2 0.00 0.03 0.04 -0.04 3.23 3.26 1dlzA9 TRP 2 HB3 0.00 0.03 0.06 -0.04 3.23 3.27 1dlzA9 TRP 2 HD1 0.00 0.01 -0.14 -0.04 7.22 7.06 1dlzA9 TRP 2 HE1 0.00 0.02 -0.03 -0.04 10.20 10.16 1dlzA9 TRP 2 HE3 0.00 -0.00 0.04 -0.04 7.59 7.59 1dlzA9 TRP 2 HZ2 0.00 0.02 0.00 -0.04 7.44 7.42 1dlzA9 TRP 2 HZ3 0.00 0.02 0.02 -0.04 7.13 7.12 1dlzA9 TRP 2 HH2 0.00 0.02 0.01 -0.04 7.19 7.18 1dlzA9 ILE 3 H -0.66 0.13 0.10 -0.55 8.25 7.27 1dlzA9 ILE 3 HA -0.15 0.14 0.66 -0.75 4.18 4.08 1dlzA9 ILE 3 HB -0.22 0.05 0.06 -0.04 1.89 1.74 1dlzA9 ILE 3 HG12 -0.64 -0.04 0.11 -0.04 1.49 0.88 1dlzA9 ILE 3 HG13 -0.28 0.00 0.00 -0.04 1.21 0.89 1dlzA9 ILE 3 HG23 -0.54 0.02 0.02 -0.04 0.93 0.39 1dlzA9 ILE 3 HD13 -0.27 0.02 0.00 -0.04 0.88 0.60 1dlzA9 GLN 4 H -0.14 0.07 -0.11 -0.55 8.47 7.75 1dlzA9 GLN 4 HA -0.05 0.13 0.46 -0.75 4.36 4.14 1dlzA9 GLN 4 HB2 -0.04 0.01 0.08 -0.04 2.15 2.15 1dlzA9 GLN 4 HB3 -0.03 0.06 0.08 -0.04 2.02 2.09 1dlzA9 GLN 4 HG2 -0.04 0.05 0.03 -0.04 2.40 2.39 1dlzA9 GLN 4 HG3 -0.07 -0.01 -0.02 -0.04 2.39 2.24 1dlzA9 GLN 4 HE21 -0.04 0.03 0.01 -0.04 6.97 6.93 1dlzA9 GLN 4 HE22 -0.05 0.01 0.01 -0.04 7.69 7.62 1dlzA9 ILE 6 H 0.04 0.41 -0.02 -0.55 8.25 8.13 1dlzA9 ILE 6 HA 0.03 -0.06 0.32 -0.75 4.18 3.71 1dlzA9 ILE 6 HB 0.07 0.02 0.12 -0.04 1.89 2.05 1dlzA9 ILE 6 HG12 0.03 -0.00 -0.10 -0.04 1.49 1.38 1dlzA9 ILE 6 HG13 0.03 -0.03 0.06 -0.04 1.21 1.23 1dlzA9 ILE 6 HG23 0.03 0.00 0.04 -0.04 0.93 0.96 1dlzA9 ILE 6 HD13 0.05 -0.01 0.00 -0.04 0.88 0.88 1dlzA9 THR 7 H -0.01 0.40 -0.52 -0.55 8.28 7.60 1dlzA9 THR 7 HA -0.01 0.05 0.26 -0.75 4.39 3.94 1dlzA9 THR 7 HB -0.03 0.04 0.13 -0.04 4.32 4.43 1dlzA9 THR 7 HG23 -0.02 -0.01 0.06 -0.04 1.22 1.21 1dlzA9 LEU 9 H 0.01 0.22 -0.20 -0.55 8.37 7.85 1dlzA9 LEU 9 HA 0.01 -0.08 0.11 -0.75 4.35 3.63 1dlzA9 LEU 9 HB2 0.02 0.02 0.09 -0.04 1.64 1.73 1dlzA9 LEU 9 HB3 0.01 -0.03 0.08 -0.04 1.64 1.67 1dlzA9 LEU 9 HG 0.01 -0.02 0.01 -0.04 1.64 1.60 1dlzA9 LEU 9 HD13 0.02 -0.01 0.01 -0.04 0.93 0.91 1dlzA9 LEU 9 HD23 0.01 -0.01 -0.00 -0.04 0.89 0.84 1dlzA9 GLN 12 H 0.00 0.17 0.08 -0.55 8.47 8.17 1dlzA9 GLN 12 HA 0.00 -0.06 0.13 -0.75 4.36 3.67 1dlzA9 GLN 12 HB2 0.01 0.08 -0.73 -0.04 2.15 1.47 1dlzA9 GLN 12 HB3 0.01 -0.06 -0.15 -0.04 2.02 1.78 1dlzA9 GLN 12 HG2 0.00 -0.03 -0.05 -0.04 2.40 2.28 1dlzA9 GLN 12 HG3 0.00 0.00 -0.04 -0.04 2.39 2.32 1dlzA9 GLN 12 HE21 0.00 -0.01 -0.04 -0.04 6.97 6.89 1dlzA9 GLN 12 HE22 0.00 -0.02 -0.04 -0.04 7.69 7.59 1dlzA9 PRO 16 HA 0.00 -0.03 0.10 -0.51 4.44 4.00 1dlzA9 PRO 16 HB2 0.00 -0.03 0.07 -0.04 2.28 2.28 1dlzA9 PRO 16 HB3 0.00 -0.03 0.14 -0.04 2.02 2.10 1dlzA9 PRO 16 HG2 0.00 -0.04 -0.38 -0.04 2.03 1.57 1dlzA9 PRO 16 HG3 0.00 0.03 0.51 -0.04 2.03 2.54 1dlzA9 PRO 16 HD2 0.00 -0.02 0.93 -0.04 3.68 4.55 1dlzA9 PRO 16 HD3 0.00 -0.03 -6.27 -0.04 3.65 -2.69