============================================================================= 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 -6.134 7.587 -2.475 -99.200 -91.000 TRP6 1 1.020 -7.794 6.737 -1.037 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dlzA10 TRP 2 H 0.25 0.13 0.10 -0.55 7.97 7.90 1dlzA10 TRP 2 HA 0.00 0.02 0.18 -0.75 4.62 4.07 1dlzA10 TRP 2 HB2 0.00 0.03 0.05 -0.04 3.23 3.27 1dlzA10 TRP 2 HB3 0.00 -0.02 0.02 -0.04 3.23 3.19 1dlzA10 TRP 2 HD1 0.00 -0.01 -0.15 -0.04 7.22 7.02 1dlzA10 TRP 2 HE1 0.00 0.02 -0.02 -0.04 10.20 10.16 1dlzA10 TRP 2 HE3 0.00 -0.01 0.03 -0.04 7.59 7.56 1dlzA10 TRP 2 HZ2 0.00 0.02 0.01 -0.04 7.44 7.42 1dlzA10 TRP 2 HZ3 0.00 0.01 0.01 -0.04 7.13 7.11 1dlzA10 TRP 2 HH2 0.00 0.02 0.01 -0.04 7.19 7.17 1dlzA10 ILE 3 H 0.15 0.11 0.09 -0.55 8.25 8.06 1dlzA10 ILE 3 HA 0.01 0.14 0.59 -0.75 4.18 4.17 1dlzA10 ILE 3 HB 0.10 0.01 0.12 -0.04 1.89 2.08 1dlzA10 ILE 3 HG12 0.05 0.02 0.06 -0.04 1.49 1.58 1dlzA10 ILE 3 HG13 0.05 0.03 0.02 -0.04 1.21 1.27 1dlzA10 ILE 3 HG23 0.04 0.01 0.03 -0.04 0.93 0.97 1dlzA10 ILE 3 HD13 0.01 0.00 -0.06 -0.04 0.88 0.79 1dlzA10 GLN 4 H -0.00 0.07 -0.09 -0.55 8.47 7.91 1dlzA10 GLN 4 HA -0.04 0.11 0.44 -0.75 4.36 4.12 1dlzA10 GLN 4 HB2 -0.01 0.00 0.08 -0.04 2.15 2.18 1dlzA10 GLN 4 HB3 -0.03 0.06 0.08 -0.04 2.02 2.09 1dlzA10 GLN 4 HG2 -0.01 -0.04 -0.03 -0.04 2.40 2.28 1dlzA10 GLN 4 HG3 -0.00 0.03 0.02 -0.04 2.39 2.40 1dlzA10 GLN 4 HE21 -0.00 -0.00 -0.01 -0.04 6.97 6.92 1dlzA10 GLN 4 HE22 -0.01 0.03 0.00 -0.04 7.69 7.67 1dlzA10 ILE 6 H -0.35 0.42 -0.03 -0.55 8.25 7.74 1dlzA10 ILE 6 HA -0.22 -0.07 0.33 -0.75 4.18 3.47 1dlzA10 ILE 6 HB -0.18 0.05 0.13 -0.04 1.89 1.86 1dlzA10 ILE 6 HG12 -0.85 0.17 0.13 -0.04 1.49 0.91 1dlzA10 ILE 6 HG13 -0.25 -0.06 0.03 -0.04 1.21 0.89 1dlzA10 ILE 6 HG23 -0.07 -0.02 -0.10 -0.04 0.93 0.70 1dlzA10 ILE 6 HD13 -0.34 -0.02 0.05 -0.04 0.88 0.53 1dlzA10 THR 7 H -0.09 0.54 -0.30 -0.55 8.28 7.89 1dlzA10 THR 7 HA -0.05 0.06 0.22 -0.75 4.39 3.87 1dlzA10 THR 7 HB -0.03 -0.02 0.10 -0.04 4.32 4.33 1dlzA10 THR 7 HG23 -0.02 0.01 0.00 -0.04 1.22 1.17 1dlzA10 LEU 9 H -0.08 0.25 -0.14 -0.55 8.37 7.84 1dlzA10 LEU 9 HA -0.05 -0.08 0.13 -0.75 4.35 3.59 1dlzA10 LEU 9 HB2 -0.12 0.10 0.12 -0.04 1.64 1.70 1dlzA10 LEU 9 HB3 -0.08 -0.05 0.09 -0.04 1.64 1.56 1dlzA10 LEU 9 HG -0.10 -0.01 0.01 -0.04 1.64 1.50 1dlzA10 LEU 9 HD13 -0.14 -0.01 0.02 -0.04 0.93 0.75 1dlzA10 LEU 9 HD23 -0.05 -0.01 -0.01 -0.04 0.89 0.77 1dlzA10 GLN 12 H -0.03 0.16 0.07 -0.55 8.47 8.13 1dlzA10 GLN 12 HA -0.02 -0.06 0.17 -0.75 4.36 3.70 1dlzA10 GLN 12 HB2 -0.03 0.03 -0.65 -0.04 2.15 1.46 1dlzA10 GLN 12 HB3 -0.03 -0.05 -0.15 -0.04 2.02 1.75 1dlzA10 GLN 12 HG2 -0.02 -0.01 -0.02 -0.04 2.40 2.31 1dlzA10 GLN 12 HG3 -0.02 -0.03 -0.08 -0.04 2.39 2.22 1dlzA10 GLN 12 HE21 -0.02 -0.01 -0.02 -0.04 6.97 6.89 1dlzA10 GLN 12 HE22 -0.01 -0.01 -0.03 -0.04 7.69 7.59 1dlzA10 PRO 16 HA -0.01 -0.03 0.10 -0.51 4.44 3.99 1dlzA10 PRO 16 HB2 -0.01 -0.03 0.10 -0.04 2.28 2.30 1dlzA10 PRO 16 HB3 -0.01 -0.03 0.12 -0.04 2.02 2.07 1dlzA10 PRO 16 HG2 -0.01 -0.03 -0.24 -0.04 2.03 1.71 1dlzA10 PRO 16 HG3 -0.01 0.05 0.55 -0.04 2.03 2.57 1dlzA10 PRO 16 HD2 -0.01 -0.05 0.88 -0.04 3.68 4.45 1dlzA10 PRO 16 HD3 -0.01 -0.04 -3.90 -0.04 3.65 -0.34