============================================================================= 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 -4.658 10.115 -3.863 -99.200 -91.000 TRP6 1 1.020 -3.549 12.155 -4.260 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dlzA11 TRP 2 H 0.58 0.14 0.11 -0.55 7.97 8.25 1dlzA11 TRP 2 HA 0.00 0.02 0.19 -0.75 4.62 4.07 1dlzA11 TRP 2 HB2 0.00 0.03 0.05 -0.04 3.23 3.27 1dlzA11 TRP 2 HB3 0.00 0.03 0.06 -0.04 3.23 3.27 1dlzA11 TRP 2 HD1 0.00 0.02 -0.08 -0.04 7.22 7.11 1dlzA11 TRP 2 HE1 0.00 0.02 -0.03 -0.04 10.20 10.15 1dlzA11 TRP 2 HE3 0.00 -0.00 0.06 -0.04 7.59 7.60 1dlzA11 TRP 2 HZ2 0.00 0.03 -0.00 -0.04 7.44 7.42 1dlzA11 TRP 2 HZ3 0.00 0.02 0.03 -0.04 7.13 7.13 1dlzA11 TRP 2 HH2 0.00 0.02 0.01 -0.04 7.19 7.18 1dlzA11 ILE 3 H -0.82 0.13 0.10 -0.55 8.25 7.11 1dlzA11 ILE 3 HA -0.45 0.14 0.64 -0.75 4.18 3.75 1dlzA11 ILE 3 HB -0.54 -0.00 0.11 -0.04 1.89 1.42 1dlzA11 ILE 3 HG12 -2.19 -0.05 0.07 -0.04 1.49 -0.72 1dlzA11 ILE 3 HG13 -0.75 0.05 0.04 -0.04 1.21 0.50 1dlzA11 ILE 3 HG23 -0.26 0.02 -0.03 -0.04 0.93 0.62 1dlzA11 ILE 3 HD13 -0.61 0.02 -0.02 -0.04 0.88 0.23 1dlzA11 GLN 4 H -0.16 0.08 -0.16 -0.55 8.47 7.69 1dlzA11 GLN 4 HA -0.08 0.12 0.53 -0.75 4.36 4.18 1dlzA11 GLN 4 HB2 -0.04 0.02 0.07 -0.04 2.15 2.17 1dlzA11 GLN 4 HB3 -0.03 0.06 0.08 -0.04 2.02 2.08 1dlzA11 GLN 4 HG2 -0.09 -0.05 -0.02 -0.04 2.40 2.20 1dlzA11 GLN 4 HG3 -0.04 0.05 0.01 -0.04 2.39 2.36 1dlzA11 GLN 4 HE21 -0.10 -0.04 -0.10 -0.04 6.97 6.69 1dlzA11 GLN 4 HE22 -0.07 0.04 -0.04 -0.04 7.69 7.59 1dlzA11 ILE 6 H -0.03 0.39 -0.03 -0.55 8.25 8.03 1dlzA11 ILE 6 HA -0.01 -0.06 0.34 -0.75 4.18 3.69 1dlzA11 ILE 6 HB -0.07 0.04 0.13 -0.04 1.89 1.94 1dlzA11 ILE 6 HG12 0.02 -0.03 0.03 -0.04 1.49 1.47 1dlzA11 ILE 6 HG13 0.02 -0.03 0.07 -0.04 1.21 1.23 1dlzA11 ILE 6 HG23 -0.03 -0.01 -0.11 -0.04 0.93 0.74 1dlzA11 ILE 6 HD13 0.07 -0.00 0.07 -0.04 0.88 0.97 1dlzA11 THR 7 H -0.08 0.56 -0.30 -0.55 8.28 7.92 1dlzA11 THR 7 HA -0.04 0.03 0.10 -0.75 4.39 3.73 1dlzA11 THR 7 HB -0.07 -0.02 0.10 -0.04 4.32 4.30 1dlzA11 THR 7 HG23 -0.05 -0.01 0.05 -0.04 1.22 1.17 1dlzA11 LEU 9 H -0.01 0.25 -0.07 -0.55 8.37 7.99 1dlzA11 LEU 9 HA -0.00 -0.09 0.15 -0.75 4.35 3.65 1dlzA11 LEU 9 HB2 -0.00 0.07 0.12 -0.04 1.64 1.78 1dlzA11 LEU 9 HB3 -0.00 -0.05 0.10 -0.04 1.64 1.64 1dlzA11 LEU 9 HG 0.00 -0.02 0.01 -0.04 1.64 1.59 1dlzA11 LEU 9 HD13 0.00 -0.01 0.00 -0.04 0.93 0.88 1dlzA11 LEU 9 HD23 0.01 -0.01 0.02 -0.04 0.89 0.87 1dlzA11 GLN 12 H -0.01 0.16 0.07 -0.55 8.47 8.15 1dlzA11 GLN 12 HA -0.00 -0.06 0.14 -0.75 4.36 3.69 1dlzA11 GLN 12 HB2 -0.00 0.03 -0.56 -0.04 2.15 1.58 1dlzA11 GLN 12 HB3 -0.00 -0.05 -0.15 -0.04 2.02 1.78 1dlzA11 GLN 12 HG2 -0.00 -0.02 -0.03 -0.04 2.40 2.30 1dlzA11 GLN 12 HG3 -0.00 0.00 0.01 -0.04 2.39 2.35 1dlzA11 GLN 12 HE21 -0.00 -0.01 -0.02 -0.04 6.97 6.91 1dlzA11 GLN 12 HE22 -0.00 -0.02 -0.02 -0.04 7.69 7.61 1dlzA11 PRO 16 HA 0.00 -0.03 0.10 -0.51 4.44 4.00 1dlzA11 PRO 16 HB2 0.00 -0.03 0.09 -0.04 2.28 2.29 1dlzA11 PRO 16 HB3 0.00 -0.03 0.14 -0.04 2.02 2.10 1dlzA11 PRO 16 HG2 0.00 -0.05 -0.41 -0.04 2.03 1.54 1dlzA11 PRO 16 HG3 0.00 0.05 0.59 -0.04 2.03 2.63 1dlzA11 PRO 16 HD2 0.00 -0.05 1.47 -0.04 3.68 5.06 1dlzA11 PRO 16 HD3 0.00 -0.04 -5.02 -0.04 3.65 -1.45