============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. TYR 7 0.840 19.063 77.683 14.965 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a5hD1 THR 1 HA -0.00 -0.07 0.15 -0.75 4.39 3.72 1a5hD1 THR 1 HB 0.00 0.08 -0.00 -0.04 4.32 4.36 1a5hD1 THR 1 HG23 0.00 -0.09 0.10 -0.04 1.22 1.18 1a5hD1 CYS 1 H -0.00 0.03 0.10 -0.55 8.50 8.07 1a5hD1 CYS 1 HA -0.00 0.07 0.43 -0.75 4.58 4.32 1a5hD1 CYS 1 HB2 -0.00 -0.03 0.15 -0.04 2.97 3.04 1a5hD1 CYS 1 HB3 -0.00 0.00 0.14 -0.04 2.97 3.07 1a5hD1 GLY 2 H -0.01 0.12 0.18 -0.55 8.43 8.17 1a5hD1 GLY 2 HA2 -0.00 -0.01 0.32 -0.51 4.01 3.81 1a5hD1 GLY 2 HA3 0.00 0.05 0.31 -0.51 4.01 3.86 1a5hD1 LEU 3 H -0.01 0.14 -0.43 -0.55 8.37 7.52 1a5hD1 LEU 3 HA -0.00 0.10 0.79 -0.75 4.35 4.48 1a5hD1 LEU 3 HB2 -0.01 0.12 0.05 -0.04 1.64 1.76 1a5hD1 LEU 3 HB3 -0.00 -0.05 0.06 -0.04 1.64 1.61 1a5hD1 LEU 3 HG 0.00 0.27 -0.23 -0.04 1.64 1.64 1a5hD1 LEU 3 HD13 0.00 0.02 -0.01 -0.04 0.93 0.90 1a5hD1 LEU 3 HD23 0.01 -0.02 -0.12 -0.04 0.89 0.72 1a5hD1 ARG 4 H -0.04 0.22 0.18 -0.55 8.46 8.27 1a5hD1 ARG 4 HA -0.07 0.12 0.54 -0.75 4.34 4.18 1a5hD1 ARG 4 HB2 -0.14 -0.06 0.18 -0.04 1.90 1.83 1a5hD1 ARG 4 HB3 -0.09 0.07 -0.25 -0.04 1.80 1.49 1a5hD1 ARG 4 HG2 -0.19 -0.03 -0.12 -0.04 1.67 1.30 1a5hD1 ARG 4 HG3 -0.48 0.11 -0.14 -0.04 1.67 1.11 1a5hD1 ARG 4 HD2 -0.17 -0.01 -0.02 -0.04 3.22 2.98 1a5hD1 ARG 4 HD3 -0.10 0.01 -0.10 -0.04 3.22 2.99 1a5hD1 GLN 5 H -0.18 0.19 0.16 -0.55 8.47 8.09 1a5hD1 GLN 5 HE21 -0.01 -0.00 -0.03 -0.04 6.97 6.89 1a5hD1 GLN 5 HE22 -0.01 0.03 -0.07 -0.04 7.69 7.60 1a5hD1 GLN 5 HA -0.08 0.21 0.97 -0.75 4.36 4.71 1a5hD1 GLN 5 HB2 -0.07 0.02 0.02 -0.04 2.15 2.07 1a5hD1 GLN 5 HB3 -0.03 -0.07 0.02 -0.04 2.02 1.90 1a5hD1 GLN 5 HG2 -0.01 0.06 -0.04 -0.04 2.40 2.37 1a5hD1 GLN 5 HG3 -0.04 -0.02 -0.28 -0.04 2.39 2.02 1a5hD1 TYR 6 H 0.07 0.11 0.06 -0.55 8.29 7.99 1a5hD1 TYR 6 HA 0.00 0.24 0.69 -0.75 4.56 4.73 1a5hD1 TYR 6 HB2 0.00 0.01 0.04 -0.04 3.06 3.06 1a5hD1 TYR 6 HB3 0.00 0.02 0.05 -0.04 2.98 3.01 1a5hD1 TYR 6 HD2 0.00 -0.00 -0.06 -0.04 7.15 7.04 1a5hD1 TYR 6 HE2 0.00 0.01 -0.06 -0.04 6.85 6.75