============================================================================= 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 -8.360 4.942 8.276 -99.200 -91.000 TRP6 1 1.020 -6.244 4.639 9.249 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r9uA20 TRP 2 H 0.20 0.17 0.12 -0.55 7.97 7.91 1r9uA20 TRP 2 HA 0.00 0.03 0.21 -0.75 4.62 4.11 1r9uA20 TRP 2 HB2 0.00 0.03 0.00 -0.04 3.23 3.22 1r9uA20 TRP 2 HB3 0.00 0.03 0.06 -0.04 3.23 3.28 1r9uA20 TRP 2 HD1 0.00 0.03 0.05 -0.04 7.22 7.26 1r9uA20 TRP 2 HE1 0.00 0.03 0.02 -0.04 10.20 10.22 1r9uA20 TRP 2 HE3 0.00 0.01 -0.24 -0.04 7.59 7.31 1r9uA20 TRP 2 HZ2 0.00 0.02 0.00 -0.04 7.44 7.42 1r9uA20 TRP 2 HZ3 0.00 0.03 -0.05 -0.04 7.13 7.07 1r9uA20 TRP 2 HH2 0.00 0.03 -0.01 -0.04 7.19 7.17 1r9uA20 ILE 3 H -1.27 0.13 0.12 -0.55 8.25 6.67 1r9uA20 ILE 3 HA -0.53 0.15 0.44 -0.75 4.18 3.48 1r9uA20 ILE 3 HB -2.39 0.02 0.09 -0.04 1.89 -0.43 1r9uA20 ILE 3 HG12 -0.45 0.03 -0.01 -0.04 1.49 1.03 1r9uA20 ILE 3 HG13 -0.35 -0.01 -0.04 -0.04 1.21 0.77 1r9uA20 ILE 3 HG23 -0.69 0.01 0.01 -0.04 0.93 0.22 1r9uA20 ILE 3 HD13 -0.32 0.01 0.03 -0.04 0.88 0.55 1r9uA20 GLN 4 H -0.29 0.09 -0.16 -0.55 8.47 7.57 1r9uA20 GLN 4 HA -0.14 0.14 0.33 -0.75 4.36 3.94 1r9uA20 GLN 4 HB2 -0.10 0.02 0.07 -0.04 2.15 2.09 1r9uA20 GLN 4 HB3 -0.07 0.07 0.08 -0.04 2.02 2.05 1r9uA20 GLN 4 HG2 -0.10 0.05 0.02 -0.04 2.40 2.33 1r9uA20 GLN 4 HG3 -0.17 -0.07 -0.02 -0.04 2.39 2.09 1r9uA20 GLN 4 HE21 -0.05 0.02 0.01 -0.04 6.97 6.90 1r9uA20 GLN 4 HE22 -0.04 0.02 0.01 -0.04 7.69 7.63 1r9uA20 ILE 6 H -0.02 0.36 -0.13 -0.55 8.25 7.91 1r9uA20 ILE 6 HA 0.02 -0.08 0.33 -0.75 4.18 3.69 1r9uA20 ILE 6 HB -0.01 0.01 0.13 -0.04 1.89 1.98 1r9uA20 ILE 6 HG12 0.09 -0.04 0.05 -0.04 1.49 1.54 1r9uA20 ILE 6 HG13 0.10 0.01 0.12 -0.04 1.21 1.40 1r9uA20 ILE 6 HG23 0.02 -0.02 -0.16 -0.04 0.93 0.74 1r9uA20 ILE 6 HD13 0.29 -0.01 -0.03 -0.04 0.88 1.09 1r9uA20 THR 7 H -0.08 0.61 -0.62 -0.55 8.28 7.64 1r9uA20 THR 7 HA -0.04 0.01 0.16 -0.75 4.39 3.77 1r9uA20 THR 7 HB -0.08 0.05 0.17 -0.04 4.32 4.42 1r9uA20 THR 7 HG23 -0.05 -0.02 0.08 -0.04 1.22 1.18 1r9uA20 LEU 9 H -0.01 0.31 -0.11 -0.55 8.37 8.02 1r9uA20 LEU 9 HA -0.00 -0.07 0.14 -0.75 4.35 3.66 1r9uA20 LEU 9 HB2 0.01 0.07 0.09 -0.04 1.64 1.77 1r9uA20 LEU 9 HB3 0.01 -0.06 0.08 -0.04 1.64 1.62 1r9uA20 LEU 9 HG 0.00 0.01 -0.01 -0.04 1.64 1.60 1r9uA20 LEU 9 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.89 1r9uA20 LEU 9 HD23 0.00 -0.01 -0.00 -0.04 0.89 0.84 1r9uA20 GLN 12 H -0.00 0.16 0.06 -0.55 8.47 8.14 1r9uA20 GLN 12 HA 0.00 -0.06 0.12 -0.75 4.36 3.67 1r9uA20 GLN 12 HB2 0.00 0.14 -0.64 -0.04 2.15 1.60 1r9uA20 GLN 12 HB3 0.00 -0.06 -0.08 -0.04 2.02 1.84 1r9uA20 GLN 12 HG2 -0.00 -0.04 -0.05 -0.04 2.40 2.27 1r9uA20 GLN 12 HG3 -0.00 0.02 -0.11 -0.04 2.39 2.25 1r9uA20 GLN 12 HE21 -0.00 -0.01 -0.03 -0.04 6.97 6.89 1r9uA20 GLN 12 HE22 -0.00 -0.03 -0.03 -0.04 7.69 7.59 1r9uA20 PRO 16 HA 0.00 -0.02 0.08 -0.51 4.44 3.99 1r9uA20 PRO 16 HB2 0.00 -0.03 0.03 -0.04 2.28 2.25 1r9uA20 PRO 16 HB3 0.00 -0.01 0.09 -0.04 2.02 2.05 1r9uA20 PRO 16 HG2 0.00 -0.03 -0.11 -0.04 2.03 1.85 1r9uA20 PRO 16 HG3 0.00 0.01 0.12 -0.04 2.03 2.12 1r9uA20 PRO 16 HD2 0.00 -0.03 -1.65 -0.04 3.68 1.96 1r9uA20 PRO 16 HD3 0.00 0.19 33.82 -0.04 3.65 37.63