============================================================================= 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 -32.553 -7.210 16.221 -99.200 -91.000 TRP6 3 1.020 -33.563 -6.704 18.290 -99.200 -91.000 TYR 5 0.840 -36.702 -6.747 11.831 -99.200 -91.000 TYR 8 0.840 -40.304 3.163 19.804 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h9hC1 MET 1 HA 0.03 -0.12 0.22 -0.75 4.52 3.89 3h9hC1 MET 1 HB2 0.03 -0.03 0.05 -0.04 2.15 2.15 3h9hC1 MET 1 HB3 0.03 -0.03 0.05 -0.04 2.03 2.04 3h9hC1 MET 1 HG2 0.07 -0.04 -0.15 -0.04 2.63 2.47 3h9hC1 MET 1 HG3 0.06 0.18 -0.17 -0.04 2.56 2.58 3h9hC1 MET 1 HE3 0.02 -0.01 0.02 -0.04 2.10 2.08 3h9hC1 LEU 2 H 0.04 0.03 0.07 -0.55 8.37 7.97 3h9hC1 LEU 2 HA 0.09 0.05 0.51 -0.75 4.35 4.25 3h9hC1 LEU 2 HB2 0.03 -0.03 0.03 -0.04 1.64 1.63 3h9hC1 LEU 2 HB3 0.05 0.10 0.06 -0.04 1.64 1.80 3h9hC1 LEU 2 HG 0.03 -0.01 0.04 -0.04 1.64 1.65 3h9hC1 LEU 2 HD13 -0.00 -0.00 0.01 -0.04 0.93 0.90 3h9hC1 LEU 2 HD23 0.04 0.00 0.03 -0.04 0.89 0.92 3h9hC1 TRP 3 H 0.28 0.07 0.16 -0.55 7.97 7.94 3h9hC1 TRP 3 HA 0.03 0.13 0.66 -0.75 4.62 4.69 3h9hC1 TRP 3 HB2 0.02 0.08 0.12 -0.04 3.23 3.40 3h9hC1 TRP 3 HB3 0.01 -0.02 0.10 -0.04 3.23 3.28 3h9hC1 TRP 3 HD1 0.14 0.02 0.12 -0.04 7.22 7.46 3h9hC1 TRP 3 HE1 0.12 0.05 0.01 -0.04 10.20 10.34 3h9hC1 TRP 3 HE3 0.01 -0.00 -0.05 -0.04 7.59 7.51 3h9hC1 TRP 3 HZ2 0.03 0.02 -0.00 -0.04 7.44 7.44 3h9hC1 TRP 3 HZ3 0.00 -0.02 -0.02 -0.04 7.13 7.05 3h9hC1 TRP 3 HH2 0.01 -0.00 -0.01 -0.04 7.19 7.15 3h9hC1 GLY 4 H 0.14 0.15 0.11 -0.55 8.43 8.29 3h9hC1 GLY 4 HA2 -0.28 0.21 0.68 -0.51 4.01 4.11 3h9hC1 GLY 4 HA3 -0.39 0.04 0.30 -0.51 4.01 3.45 3h9hC1 TYR 5 H -1.48 0.06 -0.30 -0.55 8.29 6.02 3h9hC1 TYR 5 HA -0.45 0.26 0.86 -0.75 4.56 4.47 3h9hC1 TYR 5 HB2 -0.58 -0.04 0.08 -0.04 3.06 2.48 3h9hC1 TYR 5 HB3 -0.29 0.05 0.11 -0.04 2.98 2.80 3h9hC1 TYR 5 HD2 -0.05 -0.04 -0.03 -0.04 7.15 6.98 3h9hC1 TYR 5 HE2 0.01 0.00 -0.02 -0.04 6.85 6.80 3h9hC1 LEU 6 H -0.56 0.14 -0.10 -0.55 8.37 7.31 3h9hC1 LEU 6 HA -0.67 0.05 0.38 -0.75 4.35 3.35 3h9hC1 LEU 6 HB2 -0.33 -0.01 0.04 -0.04 1.64 1.31 3h9hC1 LEU 6 HB3 -0.29 0.03 -0.08 -0.04 1.64 1.26 3h9hC1 LEU 6 HG -0.06 0.05 0.04 -0.04 1.64 1.63 3h9hC1 LEU 6 HD13 0.02 0.01 -0.04 -0.04 0.93 0.87 3h9hC1 LEU 6 HD23 -0.06 0.00 -0.02 -0.04 0.89 0.77 3h9hC1 GLN 7 H -0.12 0.18 0.19 -0.55 8.47 8.17 3h9hC1 GLN 7 HA -0.28 0.14 0.79 -0.75 4.36 4.26 3h9hC1 GLN 7 HB2 -0.03 0.06 0.04 -0.04 2.15 2.17 3h9hC1 GLN 7 HB3 0.02 -0.03 0.09 -0.04 2.02 2.07 3h9hC1 GLN 7 HG2 0.05 -0.03 0.02 -0.04 2.40 2.40 3h9hC1 GLN 7 HG3 0.06 0.25 -0.10 -0.04 2.39 2.56 3h9hC1 GLN 7 HE21 0.16 -0.06 0.04 -0.04 6.97 7.07 3h9hC1 GLN 7 HE22 0.11 0.15 0.05 -0.04 7.69 7.95 3h9hC1 TYR 8 H -0.15 0.13 0.10 -0.55 8.29 7.82 3h9hC1 TYR 8 HA 0.00 0.04 0.55 -0.75 4.56 4.40 3h9hC1 TYR 8 HB2 0.00 0.02 0.08 -0.04 3.06 3.12 3h9hC1 TYR 8 HB3 0.00 -0.01 0.01 -0.04 2.98 2.93 3h9hC1 TYR 8 HD2 -0.01 -0.00 0.04 -0.04 7.15 7.13 3h9hC1 TYR 8 HE2 -0.02 0.02 -0.01 -0.04 6.85 6.80 3h9hC1 VAL 9 H 0.12 0.13 0.08 -0.55 8.24 8.02 3h9hC1 VAL 9 HA 0.07 0.18 0.46 -0.75 4.13 4.08 3h9hC1 VAL 9 HB 0.05 0.03 0.07 -0.04 2.12 2.23 3h9hC1 VAL 9 HG13 0.05 0.01 0.04 -0.04 0.97 1.03 3h9hC1 VAL 9 HG23 0.06 0.00 0.05 -0.04 0.95 1.01