============================================================================= 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 -6.221 6.949 -0.620 -99.200 -91.000 TRP6 1 1.020 -7.374 7.067 1.431 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dlzA12 TRP 2 H 0.26 0.17 0.11 -0.55 7.97 7.96 1dlzA12 TRP 2 HA 0.00 -0.00 0.17 -0.75 4.62 4.04 1dlzA12 TRP 2 HB2 0.00 0.03 0.06 -0.04 3.23 3.27 1dlzA12 TRP 2 HB3 0.00 0.02 -0.01 -0.04 3.23 3.19 1dlzA12 TRP 2 HD1 0.00 0.00 -0.03 -0.04 7.22 7.15 1dlzA12 TRP 2 HE1 0.00 0.03 0.02 -0.04 10.20 10.21 1dlzA12 TRP 2 HE3 0.00 -0.01 0.03 -0.04 7.59 7.57 1dlzA12 TRP 2 HZ2 0.00 0.02 0.01 -0.04 7.44 7.43 1dlzA12 TRP 2 HZ3 0.00 0.01 0.01 -0.04 7.13 7.11 1dlzA12 TRP 2 HH2 0.00 0.02 0.00 -0.04 7.19 7.17 1dlzA12 ILE 3 H 0.12 0.16 0.10 -0.55 8.25 8.08 1dlzA12 ILE 3 HA 0.05 0.13 0.67 -0.75 4.18 4.28 1dlzA12 ILE 3 HB 0.03 0.05 0.09 -0.04 1.89 2.01 1dlzA12 ILE 3 HG12 0.03 0.04 0.03 -0.04 1.49 1.56 1dlzA12 ILE 3 HG13 0.04 -0.07 0.09 -0.04 1.21 1.24 1dlzA12 ILE 3 HG23 0.07 0.02 0.04 -0.04 0.93 1.01 1dlzA12 ILE 3 HD13 0.01 0.02 -0.13 -0.04 0.88 0.74 1dlzA12 GLN 4 H -0.03 0.07 -0.21 -0.55 8.47 7.75 1dlzA12 GLN 4 HA -0.06 0.14 0.49 -0.75 4.36 4.18 1dlzA12 GLN 4 HB2 -0.07 0.02 0.06 -0.04 2.15 2.12 1dlzA12 GLN 4 HB3 -0.07 0.06 0.08 -0.04 2.02 2.04 1dlzA12 GLN 4 HG2 -0.03 0.05 0.02 -0.04 2.40 2.39 1dlzA12 GLN 4 HG3 -0.03 0.01 -0.03 -0.04 2.39 2.31 1dlzA12 GLN 4 HE21 -0.00 -0.00 -0.04 -0.04 6.97 6.88 1dlzA12 GLN 4 HE22 0.01 0.02 0.00 -0.04 7.69 7.68 1dlzA12 ILE 6 H -0.30 0.43 0.02 -0.55 8.25 7.85 1dlzA12 ILE 6 HA -0.10 -0.06 0.33 -0.75 4.18 3.60 1dlzA12 ILE 6 HB 0.01 0.00 0.11 -0.04 1.89 1.97 1dlzA12 ILE 6 HG12 0.01 0.00 -0.12 -0.04 1.49 1.35 1dlzA12 ILE 6 HG13 0.02 -0.02 0.05 -0.04 1.21 1.22 1dlzA12 ILE 6 HG23 0.03 0.01 0.02 -0.04 0.93 0.94 1dlzA12 ILE 6 HD13 0.09 -0.01 -0.01 -0.04 0.88 0.91 1dlzA12 THR 7 H -0.06 0.36 -0.57 -0.55 8.28 7.45 1dlzA12 THR 7 HA -0.02 0.04 0.23 -0.75 4.39 3.88 1dlzA12 THR 7 HB -0.04 0.05 0.16 -0.04 4.32 4.45 1dlzA12 THR 7 HG23 -0.02 -0.02 0.07 -0.04 1.22 1.21 1dlzA12 LEU 9 H -0.07 0.23 -0.18 -0.55 8.37 7.81 1dlzA12 LEU 9 HA -0.04 -0.08 0.12 -0.75 4.35 3.61 1dlzA12 LEU 9 HB2 -0.06 0.07 0.10 -0.04 1.64 1.72 1dlzA12 LEU 9 HB3 -0.03 -0.04 0.09 -0.04 1.64 1.61 1dlzA12 LEU 9 HG -0.08 -0.01 0.01 -0.04 1.64 1.51 1dlzA12 LEU 9 HD13 -0.07 -0.01 0.02 -0.04 0.93 0.83 1dlzA12 LEU 9 HD23 -0.03 -0.00 -0.01 -0.04 0.89 0.81 1dlzA12 GLN 12 H -0.01 0.16 0.07 -0.55 8.47 8.14 1dlzA12 GLN 12 HA -0.01 -0.06 0.17 -0.75 4.36 3.71 1dlzA12 GLN 12 HB2 -0.02 0.03 -0.58 -0.04 2.15 1.54 1dlzA12 GLN 12 HB3 -0.01 -0.05 -0.15 -0.04 2.02 1.77 1dlzA12 GLN 12 HG2 -0.01 -0.02 -0.04 -0.04 2.40 2.28 1dlzA12 GLN 12 HG3 -0.02 -0.00 -0.00 -0.04 2.39 2.33 1dlzA12 GLN 12 HE21 -0.02 0.03 -0.03 -0.04 6.97 6.90 1dlzA12 GLN 12 HE22 -0.03 -0.03 -0.03 -0.04 7.69 7.56 1dlzA12 PRO 16 HA 0.00 -0.03 0.10 -0.51 4.44 4.00 1dlzA12 PRO 16 HB2 0.00 -0.03 0.10 -0.04 2.28 2.31 1dlzA12 PRO 16 HB3 0.00 -0.03 0.13 -0.04 2.02 2.08 1dlzA12 PRO 16 HG2 0.00 -0.03 -0.29 -0.04 2.03 1.67 1dlzA12 PRO 16 HG3 -0.00 0.04 0.55 -0.04 2.03 2.58 1dlzA12 PRO 16 HD2 -0.00 -0.05 1.73 -0.04 3.68 5.32 1dlzA12 PRO 16 HD3 -0.00 -0.04 -3.95 -0.04 3.65 -0.39