============================================================================= 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 -6.598 11.150 -0.391 -99.200 -91.000 TRP6 1 1.020 -8.457 9.706 -0.315 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dlzA20 TRP 2 H 0.27 0.13 0.11 -0.55 7.97 7.93 1dlzA20 TRP 2 HA 0.00 0.03 0.20 -0.75 4.62 4.10 1dlzA20 TRP 2 HB2 0.00 -0.04 0.06 -0.04 3.23 3.21 1dlzA20 TRP 2 HB3 0.00 0.03 -0.02 -0.04 3.23 3.20 1dlzA20 TRP 2 HD1 0.00 -0.02 0.04 -0.04 7.22 7.20 1dlzA20 TRP 2 HE1 0.00 0.01 0.02 -0.04 10.20 10.19 1dlzA20 TRP 2 HE3 0.00 -0.01 0.02 -0.04 7.59 7.56 1dlzA20 TRP 2 HZ2 0.00 0.01 0.01 -0.04 7.44 7.42 1dlzA20 TRP 2 HZ3 0.00 0.01 0.01 -0.04 7.13 7.11 1dlzA20 TRP 2 HH2 0.00 0.01 0.01 -0.04 7.19 7.17 1dlzA20 ILE 3 H 0.20 0.11 0.10 -0.55 8.25 8.10 1dlzA20 ILE 3 HA 0.10 0.14 0.65 -0.75 4.18 4.31 1dlzA20 ILE 3 HB 0.08 0.02 0.11 -0.04 1.89 2.06 1dlzA20 ILE 3 HG12 0.04 0.03 0.01 -0.04 1.49 1.53 1dlzA20 ILE 3 HG13 0.04 0.01 -0.03 -0.04 1.21 1.19 1dlzA20 ILE 3 HG23 0.06 0.01 0.02 -0.04 0.93 0.98 1dlzA20 ILE 3 HD13 0.04 0.01 0.04 -0.04 0.88 0.93 1dlzA20 GLN 4 H 0.05 0.07 -0.15 -0.55 8.47 7.89 1dlzA20 GLN 4 HA 0.02 0.12 0.46 -0.75 4.36 4.20 1dlzA20 GLN 4 HB2 -0.01 0.03 0.06 -0.04 2.15 2.19 1dlzA20 GLN 4 HB3 -0.01 0.06 0.08 -0.04 2.02 2.11 1dlzA20 GLN 4 HG2 0.00 0.05 0.02 -0.04 2.40 2.43 1dlzA20 GLN 4 HG3 0.01 0.02 -0.01 -0.04 2.39 2.38 1dlzA20 GLN 4 HE21 0.03 -0.01 -0.07 -0.04 6.97 6.88 1dlzA20 GLN 4 HE22 0.03 0.01 0.01 -0.04 7.69 7.71 1dlzA20 ILE 6 H 0.05 0.41 0.01 -0.55 8.25 8.17 1dlzA20 ILE 6 HA 0.03 -0.06 0.33 -0.75 4.18 3.72 1dlzA20 ILE 6 HB 0.08 0.01 0.11 -0.04 1.89 2.05 1dlzA20 ILE 6 HG12 0.04 -0.02 0.04 -0.04 1.49 1.51 1dlzA20 ILE 6 HG13 0.05 -0.02 0.00 -0.04 1.21 1.20 1dlzA20 ILE 6 HG23 0.06 0.01 0.05 -0.04 0.93 1.01 1dlzA20 ILE 6 HD13 0.03 -0.00 -0.14 -0.04 0.88 0.72 1dlzA20 THR 7 H 0.03 0.42 -0.51 -0.55 8.28 7.67 1dlzA20 THR 7 HA 0.02 0.03 0.19 -0.75 4.39 3.87 1dlzA20 THR 7 HB 0.02 0.04 0.15 -0.04 4.32 4.49 1dlzA20 THR 7 HG23 0.01 -0.02 0.06 -0.04 1.22 1.24 1dlzA20 LEU 9 H 0.00 0.25 -0.15 -0.55 8.37 7.93 1dlzA20 LEU 9 HA 0.00 -0.08 0.12 -0.75 4.35 3.63 1dlzA20 LEU 9 HB2 0.01 0.09 0.10 -0.04 1.64 1.80 1dlzA20 LEU 9 HB3 0.01 -0.05 0.08 -0.04 1.64 1.64 1dlzA20 LEU 9 HG -0.01 -0.01 0.00 -0.04 1.64 1.58 1dlzA20 LEU 9 HD13 0.00 -0.01 0.01 -0.04 0.93 0.89 1dlzA20 LEU 9 HD23 -0.00 -0.01 -0.01 -0.04 0.89 0.83 1dlzA20 GLN 12 H 0.00 0.16 0.08 -0.55 8.47 8.17 1dlzA20 GLN 12 HA 0.00 -0.06 0.15 -0.75 4.36 3.70 1dlzA20 GLN 12 HB2 0.00 0.02 -0.57 -0.04 2.15 1.56 1dlzA20 GLN 12 HB3 -0.00 -0.05 -0.15 -0.04 2.02 1.78 1dlzA20 GLN 12 HG2 -0.00 -0.02 -0.04 -0.04 2.40 2.29 1dlzA20 GLN 12 HG3 -0.00 0.00 0.00 -0.04 2.39 2.35 1dlzA20 GLN 12 HE21 -0.00 0.00 -0.02 -0.04 6.97 6.91 1dlzA20 GLN 12 HE22 -0.01 -0.03 -0.03 -0.04 7.69 7.59 1dlzA20 PRO 16 HA 0.00 -0.03 0.10 -0.51 4.44 4.00 1dlzA20 PRO 16 HB2 0.00 -0.03 0.09 -0.04 2.28 2.30 1dlzA20 PRO 16 HB3 0.00 -0.03 0.13 -0.04 2.02 2.08 1dlzA20 PRO 16 HG2 0.00 -0.03 -0.23 -0.04 2.03 1.73 1dlzA20 PRO 16 HG3 0.00 0.03 0.50 -0.04 2.03 2.52 1dlzA20 PRO 16 HD2 0.00 -0.04 1.88 -0.04 3.68 5.49 1dlzA20 PRO 16 HD3 0.00 -0.05 -4.06 -0.04 3.65 -0.49