============================================================================= 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 -6.509 6.812 -0.380 -99.200 -91.000 TRP6 1 1.020 -6.890 5.662 -2.400 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dlzA17 TRP 2 H 0.25 0.17 0.10 -0.55 7.97 7.94 1dlzA17 TRP 2 HA 0.00 -0.00 0.15 -0.75 4.62 4.01 1dlzA17 TRP 2 HB2 0.00 0.02 0.06 -0.04 3.23 3.27 1dlzA17 TRP 2 HB3 0.00 0.01 0.00 -0.04 3.23 3.20 1dlzA17 TRP 2 HD1 0.00 0.00 0.03 -0.04 7.22 7.21 1dlzA17 TRP 2 HE1 0.00 0.03 0.01 -0.04 10.20 10.20 1dlzA17 TRP 2 HE3 0.00 -0.01 -0.10 -0.04 7.59 7.44 1dlzA17 TRP 2 HZ2 0.00 0.02 0.01 -0.04 7.44 7.43 1dlzA17 TRP 2 HZ3 0.00 0.01 -0.02 -0.04 7.13 7.08 1dlzA17 TRP 2 HH2 0.00 0.02 0.00 -0.04 7.19 7.17 1dlzA17 ILE 3 H 0.11 0.16 0.10 -0.55 8.25 8.06 1dlzA17 ILE 3 HA -0.10 0.14 0.70 -0.75 4.18 4.17 1dlzA17 ILE 3 HB 0.05 0.02 0.12 -0.04 1.89 2.04 1dlzA17 ILE 3 HG12 -0.03 0.01 -0.07 -0.04 1.49 1.36 1dlzA17 ILE 3 HG13 -0.04 0.01 0.08 -0.04 1.21 1.23 1dlzA17 ILE 3 HG23 0.02 0.01 0.02 -0.04 0.93 0.94 1dlzA17 ILE 3 HD13 0.01 0.01 0.00 -0.04 0.88 0.87 1dlzA17 GLN 4 H -0.03 0.08 -0.12 -0.55 8.47 7.85 1dlzA17 GLN 4 HA -0.07 0.12 0.48 -0.75 4.36 4.13 1dlzA17 GLN 4 HB2 -0.02 0.01 0.08 -0.04 2.15 2.18 1dlzA17 GLN 4 HB3 -0.03 0.06 0.08 -0.04 2.02 2.09 1dlzA17 GLN 4 HG2 -0.02 -0.04 -0.05 -0.04 2.40 2.26 1dlzA17 GLN 4 HG3 -0.01 0.03 0.02 -0.04 2.39 2.39 1dlzA17 GLN 4 HE21 -0.01 0.01 0.01 -0.04 6.97 6.93 1dlzA17 GLN 4 HE22 -0.02 0.03 0.01 -0.04 7.69 7.66 1dlzA17 ILE 6 H -0.56 0.39 -0.04 -0.55 8.25 7.50 1dlzA17 ILE 6 HA -0.32 -0.06 0.32 -0.75 4.18 3.36 1dlzA17 ILE 6 HB -0.38 0.05 0.14 -0.04 1.89 1.66 1dlzA17 ILE 6 HG12 -1.57 0.15 0.13 -0.04 1.49 0.17 1dlzA17 ILE 6 HG13 -0.89 -0.05 0.04 -0.04 1.21 0.26 1dlzA17 ILE 6 HG23 -0.19 -0.02 -0.10 -0.04 0.93 0.59 1dlzA17 ILE 6 HD13 -0.62 -0.02 0.05 -0.04 0.88 0.25 1dlzA17 THR 7 H -0.16 0.59 -0.32 -0.55 8.28 7.84 1dlzA17 THR 7 HA -0.08 0.04 0.19 -0.75 4.39 3.79 1dlzA17 THR 7 HB -0.07 -0.00 0.10 -0.04 4.32 4.31 1dlzA17 THR 7 HG23 -0.04 -0.01 0.05 -0.04 1.22 1.18 1dlzA17 LEU 9 H -0.10 0.25 -0.14 -0.55 8.37 7.83 1dlzA17 LEU 9 HA -0.05 -0.08 0.13 -0.75 4.35 3.60 1dlzA17 LEU 9 HB2 -0.13 0.09 0.11 -0.04 1.64 1.67 1dlzA17 LEU 9 HB3 -0.07 -0.05 0.09 -0.04 1.64 1.56 1dlzA17 LEU 9 HG -0.07 -0.01 0.02 -0.04 1.64 1.53 1dlzA17 LEU 9 HD13 -0.09 -0.01 0.01 -0.04 0.93 0.81 1dlzA17 LEU 9 HD23 -0.03 -0.00 -0.01 -0.04 0.89 0.80 1dlzA17 GLN 12 H -0.03 0.16 0.07 -0.55 8.47 8.12 1dlzA17 GLN 12 HA -0.02 -0.06 0.16 -0.75 4.36 3.69 1dlzA17 GLN 12 HB2 -0.03 0.04 -0.60 -0.04 2.15 1.52 1dlzA17 GLN 12 HB3 -0.02 -0.05 -0.14 -0.04 2.02 1.77 1dlzA17 GLN 12 HG2 -0.01 -0.03 -0.07 -0.04 2.40 2.25 1dlzA17 GLN 12 HG3 -0.02 -0.02 -0.01 -0.04 2.39 2.31 1dlzA17 GLN 12 HE21 -0.02 -0.01 0.00 -0.04 6.97 6.90 1dlzA17 GLN 12 HE22 -0.02 -0.01 -0.00 -0.04 7.69 7.61 1dlzA17 PRO 16 HA -0.00 -0.03 0.10 -0.51 4.44 4.00 1dlzA17 PRO 16 HB2 -0.00 -0.03 0.09 -0.04 2.28 2.30 1dlzA17 PRO 16 HB3 -0.00 -0.03 0.14 -0.04 2.02 2.09 1dlzA17 PRO 16 HG2 -0.00 -0.05 -0.33 -0.04 2.03 1.61 1dlzA17 PRO 16 HG3 -0.01 0.05 0.58 -0.04 2.03 2.62 1dlzA17 PRO 16 HD2 -0.01 -0.05 0.73 -0.04 3.68 4.31 1dlzA17 PRO 16 HD3 -0.01 -0.04 -5.08 -0.04 3.65 -1.51