============================================================================= 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 -5.093 9.747 -3.746 -99.200 -91.000 TRP6 1 1.020 -6.002 7.832 -4.781 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dlzA19 TRP 2 H 0.39 0.15 0.11 -0.55 7.97 8.08 1dlzA19 TRP 2 HA 0.00 0.01 0.20 -0.75 4.62 4.07 1dlzA19 TRP 2 HB2 0.00 0.03 0.06 -0.04 3.23 3.28 1dlzA19 TRP 2 HB3 0.00 0.03 0.06 -0.04 3.23 3.28 1dlzA19 TRP 2 HD1 0.00 -0.01 0.04 -0.04 7.22 7.21 1dlzA19 TRP 2 HE1 0.00 0.02 -0.00 -0.04 10.20 10.18 1dlzA19 TRP 2 HE3 0.00 -0.00 -0.03 -0.04 7.59 7.51 1dlzA19 TRP 2 HZ2 0.00 0.01 -0.02 -0.04 7.44 7.39 1dlzA19 TRP 2 HZ3 0.00 0.02 -0.02 -0.04 7.13 7.09 1dlzA19 TRP 2 HH2 0.00 0.02 -0.02 -0.04 7.19 7.15 1dlzA19 ILE 3 H -0.30 0.14 0.09 -0.55 8.25 7.63 1dlzA19 ILE 3 HA -0.47 0.10 0.59 -0.75 4.18 3.64 1dlzA19 ILE 3 HB -0.22 0.04 0.06 -0.04 1.89 1.73 1dlzA19 ILE 3 HG12 -0.12 -0.03 0.08 -0.04 1.49 1.38 1dlzA19 ILE 3 HG13 -0.10 0.00 -0.06 -0.04 1.21 1.01 1dlzA19 ILE 3 HG23 -0.49 0.02 0.05 -0.04 0.93 0.46 1dlzA19 ILE 3 HD13 -0.08 0.02 -0.01 -0.04 0.88 0.77 1dlzA19 GLN 4 H -0.06 0.08 -0.29 -0.55 8.47 7.65 1dlzA19 GLN 4 HA -0.05 0.13 0.45 -0.75 4.36 4.14 1dlzA19 GLN 4 HB2 0.00 0.02 0.06 -0.04 2.15 2.19 1dlzA19 GLN 4 HB3 -0.01 0.06 0.07 -0.04 2.02 2.10 1dlzA19 GLN 4 HG2 -0.02 0.04 0.00 -0.04 2.40 2.38 1dlzA19 GLN 4 HG3 -0.03 -0.06 -0.06 -0.04 2.39 2.20 1dlzA19 GLN 4 HE21 -0.01 -0.00 -0.02 -0.04 6.97 6.90 1dlzA19 GLN 4 HE22 -0.00 0.02 -0.00 -0.04 7.69 7.67 1dlzA19 ILE 6 H -0.06 0.42 -0.01 -0.55 8.25 8.05 1dlzA19 ILE 6 HA -0.03 -0.06 0.31 -0.75 4.18 3.65 1dlzA19 ILE 6 HB -0.25 -0.01 0.08 -0.04 1.89 1.68 1dlzA19 ILE 6 HG12 -0.07 0.20 0.10 -0.04 1.49 1.68 1dlzA19 ILE 6 HG13 -0.32 -0.06 -0.01 -0.04 1.21 0.78 1dlzA19 ILE 6 HG23 -0.13 -0.01 -0.10 -0.04 0.93 0.65 1dlzA19 ILE 6 HD13 0.09 -0.01 0.04 -0.04 0.88 0.95 1dlzA19 THR 7 H -0.10 0.52 -0.39 -0.55 8.28 7.76 1dlzA19 THR 7 HA -0.06 0.03 0.25 -0.75 4.39 3.86 1dlzA19 THR 7 HB -0.06 0.05 0.14 -0.04 4.32 4.41 1dlzA19 THR 7 HG23 -0.04 -0.01 0.07 -0.04 1.22 1.19 1dlzA19 LEU 9 H -0.02 0.25 -0.15 -0.55 8.37 7.90 1dlzA19 LEU 9 HA -0.00 -0.08 0.12 -0.75 4.35 3.64 1dlzA19 LEU 9 HB2 -0.01 0.09 0.10 -0.04 1.64 1.79 1dlzA19 LEU 9 HB3 0.00 -0.05 0.08 -0.04 1.64 1.64 1dlzA19 LEU 9 HG 0.01 -0.01 0.01 -0.04 1.64 1.60 1dlzA19 LEU 9 HD13 0.02 -0.01 0.02 -0.04 0.93 0.92 1dlzA19 LEU 9 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.85 1dlzA19 GLN 12 H -0.01 0.16 0.08 -0.55 8.47 8.16 1dlzA19 GLN 12 HA -0.00 -0.06 0.16 -0.75 4.36 3.71 1dlzA19 GLN 12 HB2 -0.00 0.03 -0.62 -0.04 2.15 1.52 1dlzA19 GLN 12 HB3 0.00 -0.05 -0.15 -0.04 2.02 1.78 1dlzA19 GLN 12 HG2 -0.00 -0.03 -0.07 -0.04 2.40 2.26 1dlzA19 GLN 12 HG3 -0.00 -0.01 -0.00 -0.04 2.39 2.33 1dlzA19 GLN 12 HE21 0.00 -0.01 -0.05 -0.04 6.97 6.87 1dlzA19 GLN 12 HE22 -0.00 -0.01 -0.03 -0.04 7.69 7.60 1dlzA19 PRO 16 HA 0.00 -0.03 0.10 -0.51 4.44 4.00 1dlzA19 PRO 16 HB2 0.00 -0.03 0.10 -0.04 2.28 2.31 1dlzA19 PRO 16 HB3 0.00 -0.03 0.13 -0.04 2.02 2.08 1dlzA19 PRO 16 HG2 0.00 -0.03 -0.23 -0.04 2.03 1.73 1dlzA19 PRO 16 HG3 0.00 0.04 0.51 -0.04 2.03 2.54 1dlzA19 PRO 16 HD2 0.00 -0.04 2.05 -0.04 3.68 5.65 1dlzA19 PRO 16 HD3 0.00 -0.05 -3.60 -0.04 3.65 -0.04