============================================================================= 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 -4.886 10.232 -3.297 -99.200 -91.000 TRP6 1 1.020 -4.938 8.277 -4.614 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dlzA4 TRP 2 H 0.22 0.16 0.11 -0.55 7.97 7.91 1dlzA4 TRP 2 HA 0.00 0.01 0.18 -0.75 4.62 4.05 1dlzA4 TRP 2 HB2 0.00 0.02 0.06 -0.04 3.23 3.27 1dlzA4 TRP 2 HB3 0.00 0.03 0.06 -0.04 3.23 3.27 1dlzA4 TRP 2 HD1 0.00 0.00 0.02 -0.04 7.22 7.20 1dlzA4 TRP 2 HE1 0.00 0.02 -0.01 -0.04 10.20 10.17 1dlzA4 TRP 2 HE3 0.00 -0.02 -0.07 -0.04 7.59 7.45 1dlzA4 TRP 2 HZ2 0.00 0.01 -0.02 -0.04 7.44 7.39 1dlzA4 TRP 2 HZ3 0.00 0.02 -0.03 -0.04 7.13 7.08 1dlzA4 TRP 2 HH2 0.00 0.02 -0.03 -0.04 7.19 7.14 1dlzA4 ILE 3 H -0.53 0.15 0.10 -0.55 8.25 7.42 1dlzA4 ILE 3 HA -0.62 0.13 0.62 -0.75 4.18 3.56 1dlzA4 ILE 3 HB -0.35 0.05 0.08 -0.04 1.89 1.62 1dlzA4 ILE 3 HG12 -0.26 0.05 0.03 -0.04 1.49 1.27 1dlzA4 ILE 3 HG13 -0.27 -0.07 0.10 -0.04 1.21 0.93 1dlzA4 ILE 3 HG23 -0.88 0.02 0.03 -0.04 0.93 0.06 1dlzA4 ILE 3 HD13 -0.14 0.03 -0.11 -0.04 0.88 0.61 1dlzA4 GLN 4 H -0.13 0.07 -0.17 -0.55 8.47 7.70 1dlzA4 GLN 4 HA -0.06 0.13 0.45 -0.75 4.36 4.13 1dlzA4 GLN 4 HB2 -0.03 0.01 0.07 -0.04 2.15 2.16 1dlzA4 GLN 4 HB3 -0.02 0.06 0.07 -0.04 2.02 2.09 1dlzA4 GLN 4 HG2 -0.03 0.05 0.02 -0.04 2.40 2.39 1dlzA4 GLN 4 HG3 -0.06 -0.01 -0.04 -0.04 2.39 2.23 1dlzA4 GLN 4 HE21 -0.02 0.02 0.01 -0.04 6.97 6.94 1dlzA4 GLN 4 HE22 -0.02 0.01 0.01 -0.04 7.69 7.65 1dlzA4 ILE 6 H 0.06 0.45 0.01 -0.55 8.25 8.21 1dlzA4 ILE 6 HA 0.06 -0.07 0.32 -0.75 4.18 3.75 1dlzA4 ILE 6 HB 0.06 -0.03 -0.01 -0.04 1.89 1.87 1dlzA4 ILE 6 HG12 -0.17 0.12 0.15 -0.04 1.49 1.55 1dlzA4 ILE 6 HG13 -0.12 0.07 0.02 -0.04 1.21 1.14 1dlzA4 ILE 6 HG23 0.28 0.00 0.06 -0.04 0.93 1.23 1dlzA4 ILE 6 HD13 -0.07 -0.03 -0.02 -0.04 0.88 0.72 1dlzA4 THR 7 H -0.05 0.41 -0.53 -0.55 8.28 7.56 1dlzA4 THR 7 HA -0.02 0.04 0.25 -0.75 4.39 3.90 1dlzA4 THR 7 HB -0.05 0.03 0.14 -0.04 4.32 4.40 1dlzA4 THR 7 HG23 -0.03 -0.01 0.06 -0.04 1.22 1.19 1dlzA4 LEU 9 H 0.01 0.21 -0.17 -0.55 8.37 7.88 1dlzA4 LEU 9 HA 0.01 -0.08 0.11 -0.75 4.35 3.64 1dlzA4 LEU 9 HB2 0.03 0.04 0.11 -0.04 1.64 1.78 1dlzA4 LEU 9 HB3 0.03 -0.03 0.09 -0.04 1.64 1.68 1dlzA4 LEU 9 HG 0.04 -0.02 0.03 -0.04 1.64 1.64 1dlzA4 LEU 9 HD13 0.02 -0.01 -0.00 -0.04 0.93 0.90 1dlzA4 LEU 9 HD23 0.02 -0.01 -0.01 -0.04 0.89 0.85 1dlzA4 GLN 12 H 0.01 0.16 0.08 -0.55 8.47 8.18 1dlzA4 GLN 12 HA 0.01 -0.05 0.20 -0.75 4.36 3.76 1dlzA4 GLN 12 HB2 0.01 0.02 -0.48 -0.04 2.15 1.65 1dlzA4 GLN 12 HB3 0.01 -0.04 -0.14 -0.04 2.02 1.81 1dlzA4 GLN 12 HG2 0.00 -0.01 -0.01 -0.04 2.40 2.34 1dlzA4 GLN 12 HG3 0.01 0.00 -0.04 -0.04 2.39 2.31 1dlzA4 GLN 12 HE21 0.01 0.02 -0.05 -0.04 6.97 6.90 1dlzA4 GLN 12 HE22 0.01 -0.03 -0.04 -0.04 7.69 7.59 1dlzA4 PRO 16 HA 0.00 -0.03 0.10 -0.51 4.44 4.01 1dlzA4 PRO 16 HB2 0.01 -0.03 0.10 -0.04 2.28 2.32 1dlzA4 PRO 16 HB3 0.01 -0.02 0.13 -0.04 2.02 2.09 1dlzA4 PRO 16 HG2 0.01 -0.03 -0.32 -0.04 2.03 1.65 1dlzA4 PRO 16 HG3 0.01 0.06 0.59 -0.04 2.03 2.64 1dlzA4 PRO 16 HD2 0.01 -0.06 1.52 -0.04 3.68 5.11 1dlzA4 PRO 16 HD3 0.01 -0.04 -3.51 -0.04 3.65 0.06