============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TRP 3 1.040 31.314 -9.168 -0.495 -99.200 -91.000 TRP6 3 1.020 29.194 -9.016 0.443 -99.200 -91.000 TYR 5 0.840 29.083 -8.604 6.001 -99.200 -91.000 TYR 8 0.840 38.325 -7.166 10.985 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h9sC1 MET 1 HA 0.04 -0.14 0.23 -0.75 4.52 3.90 3h9sC1 MET 1 HB2 0.03 -0.04 0.05 -0.04 2.15 2.16 3h9sC1 MET 1 HB3 0.04 -0.03 0.06 -0.04 2.03 2.06 3h9sC1 MET 1 HG2 0.07 0.12 -0.25 -0.04 2.63 2.53 3h9sC1 MET 1 HG3 0.05 -0.05 -0.05 -0.04 2.56 2.47 3h9sC1 MET 1 HE3 0.03 -0.01 0.01 -0.04 2.10 2.08 3h9sC1 LEU 2 H 0.05 0.03 0.06 -0.55 8.37 7.97 3h9sC1 LEU 2 HA 0.12 0.06 0.51 -0.75 4.35 4.29 3h9sC1 LEU 2 HB2 0.05 -0.02 -0.02 -0.04 1.64 1.62 3h9sC1 LEU 2 HB3 0.08 0.05 -0.02 -0.04 1.64 1.71 3h9sC1 LEU 2 HG 0.05 -0.01 0.05 -0.04 1.64 1.69 3h9sC1 LEU 2 HD13 0.02 0.00 -0.01 -0.04 0.93 0.91 3h9sC1 LEU 2 HD23 0.06 0.01 0.04 -0.04 0.89 0.95 3h9sC1 TRP 3 H 0.29 0.11 0.17 -0.55 7.97 7.99 3h9sC1 TRP 3 HA 0.02 0.05 0.48 -0.75 4.62 4.43 3h9sC1 TRP 3 HB2 0.02 0.06 0.10 -0.04 3.23 3.37 3h9sC1 TRP 3 HB3 0.02 -0.03 0.24 -0.04 3.23 3.42 3h9sC1 TRP 3 HD1 0.02 -0.05 0.08 -0.04 7.22 7.23 3h9sC1 TRP 3 HE1 0.07 -0.08 0.04 -0.04 10.20 10.19 3h9sC1 TRP 3 HE3 0.04 -0.03 0.10 -0.04 7.59 7.66 3h9sC1 TRP 3 HZ2 0.25 -0.04 -0.06 -0.04 7.44 7.55 3h9sC1 TRP 3 HZ3 0.01 0.01 -0.01 -0.04 7.13 7.11 3h9sC1 TRP 3 HH2 -0.05 -0.01 -0.03 -0.04 7.19 7.06 3h9sC1 GLY 4 H 0.24 0.15 0.17 -0.55 8.43 8.44 3h9sC1 GLY 4 HA2 -0.12 0.13 0.32 -0.51 4.01 3.83 3h9sC1 GLY 4 HA3 -0.04 0.01 0.32 -0.51 4.01 3.79 3h9sC1 TYR 5 H -1.47 0.20 -0.35 -0.55 8.29 6.12 3h9sC1 TYR 5 HA -0.51 0.16 0.78 -0.75 4.56 4.23 3h9sC1 TYR 5 HB2 -0.48 0.04 -0.10 -0.04 3.06 2.48 3h9sC1 TYR 5 HB3 -1.79 -0.05 0.02 -0.04 2.98 1.12 3h9sC1 TYR 5 HD2 -0.10 0.01 -0.08 -0.04 7.15 6.93 3h9sC1 TYR 5 HE2 0.00 -0.01 -0.06 -0.04 6.85 6.75 3h9sC1 LEU 6 H -0.87 0.36 0.17 -0.55 8.37 7.48 3h9sC1 LEU 6 HA -0.38 0.10 0.44 -0.75 4.35 3.75 3h9sC1 LEU 6 HB2 -0.33 -0.04 -0.12 -0.04 1.64 1.12 3h9sC1 LEU 6 HB3 -0.19 0.02 0.03 -0.04 1.64 1.45 3h9sC1 LEU 6 HG -0.36 0.16 -0.09 -0.04 1.64 1.31 3h9sC1 LEU 6 HD13 -0.27 -0.03 -0.24 -0.04 0.93 0.35 3h9sC1 LEU 6 HD23 -0.07 -0.01 -0.04 -0.04 0.89 0.73 3h9sC1 GLN 7 H -0.17 0.24 0.14 -0.55 8.47 8.13 3h9sC1 GLN 7 HA -0.40 0.11 0.91 -0.75 4.36 4.23 3h9sC1 GLN 7 HB2 -0.23 0.01 -0.05 -0.04 2.15 1.83 3h9sC1 GLN 7 HB3 -0.06 -0.04 0.06 -0.04 2.02 1.95 3h9sC1 GLN 7 HG2 0.03 -0.04 -0.01 -0.04 2.40 2.34 3h9sC1 GLN 7 HG3 -0.01 0.29 -0.16 -0.04 2.39 2.47 3h9sC1 GLN 7 HE21 0.03 -0.02 0.01 -0.04 6.97 6.95 3h9sC1 GLN 7 HE22 0.05 -0.02 -0.00 -0.04 7.69 7.68 3h9sC1 TYR 8 H -0.28 0.09 0.14 -0.55 8.29 7.70 3h9sC1 TYR 8 HA -0.05 0.03 0.39 -0.75 4.56 4.17 3h9sC1 TYR 8 HB2 -0.04 -0.00 0.04 -0.04 3.06 3.02 3h9sC1 TYR 8 HB3 -0.03 0.05 0.01 -0.04 2.98 2.97 3h9sC1 TYR 8 HD2 -0.04 0.00 0.02 -0.04 7.15 7.09 3h9sC1 TYR 8 HE2 -0.05 0.00 0.00 -0.04 6.85 6.77 3h9sC1 VAL 9 H 0.12 0.06 0.07 -0.55 8.24 7.93 3h9sC1 VAL 9 HA 0.05 0.21 0.21 -0.75 4.13 3.85 3h9sC1 VAL 9 HB 0.05 -0.01 0.09 -0.04 2.12 2.20 3h9sC1 VAL 9 HG13 0.02 0.00 0.06 -0.04 0.97 1.01 3h9sC1 VAL 9 HG23 0.03 0.02 0.01 -0.04 0.95 0.97