============================================================================= 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 -1.746 14.526 64.621 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a5hC1 THR 1 HA 0.00 -0.07 0.15 -0.75 4.39 3.72 1a5hC1 THR 1 HB 0.01 0.08 -0.00 -0.04 4.32 4.37 1a5hC1 THR 1 HG23 0.01 -0.09 0.09 -0.04 1.22 1.19 1a5hC1 CYS 1 H 0.01 0.03 0.09 -0.55 8.50 8.08 1a5hC1 CYS 1 HA 0.00 0.06 0.44 -0.75 4.58 4.33 1a5hC1 CYS 1 HB2 0.00 -0.03 0.14 -0.04 2.97 3.04 1a5hC1 CYS 1 HB3 0.00 -0.00 0.14 -0.04 2.97 3.07 1a5hC1 GLY 2 H 0.01 0.12 0.17 -0.55 8.43 8.18 1a5hC1 GLY 2 HA2 0.02 -0.02 0.32 -0.51 4.01 3.82 1a5hC1 GLY 2 HA3 0.02 0.06 0.36 -0.51 4.01 3.95 1a5hC1 LEU 3 H 0.01 0.15 -0.41 -0.55 8.37 7.57 1a5hC1 LEU 3 HA 0.06 0.10 0.81 -0.75 4.35 4.56 1a5hC1 LEU 3 HB2 0.01 0.13 0.05 -0.04 1.64 1.78 1a5hC1 LEU 3 HB3 0.03 -0.05 0.06 -0.04 1.64 1.64 1a5hC1 LEU 3 HG 0.02 0.24 -0.24 -0.04 1.64 1.62 1a5hC1 LEU 3 HD13 0.02 0.02 -0.01 -0.04 0.93 0.92 1a5hC1 LEU 3 HD23 0.06 -0.02 -0.14 -0.04 0.89 0.75 1a5hC1 ARG 4 H -0.10 0.20 0.15 -0.55 8.46 8.16 1a5hC1 ARG 4 HA -0.14 0.13 0.50 -0.75 4.34 4.08 1a5hC1 ARG 4 HB2 -0.21 -0.05 0.15 -0.04 1.90 1.75 1a5hC1 ARG 4 HB3 -0.15 0.07 -0.25 -0.04 1.80 1.43 1a5hC1 ARG 4 HG2 -0.81 -0.03 -0.18 -0.04 1.67 0.61 1a5hC1 ARG 4 HG3 -0.81 0.07 -0.26 -0.04 1.67 0.64 1a5hC1 ARG 4 HD2 -0.14 -0.00 -0.05 -0.04 3.22 2.99 1a5hC1 ARG 4 HD3 -0.07 0.01 -0.12 -0.04 3.22 3.00 1a5hC1 GLN 5 H -0.28 0.20 0.12 -0.55 8.47 7.96 1a5hC1 GLN 5 HE21 -0.02 -0.00 -0.02 -0.04 6.97 6.88 1a5hC1 GLN 5 HE22 -0.03 0.03 -0.06 -0.04 7.69 7.59 1a5hC1 GLN 5 HA -0.21 0.15 1.01 -0.75 4.36 4.55 1a5hC1 GLN 5 HB2 -0.10 0.01 0.12 -0.04 2.15 2.14 1a5hC1 GLN 5 HB3 -0.06 0.01 0.05 -0.04 2.02 1.97 1a5hC1 GLN 5 HG2 -0.04 0.06 -0.03 -0.04 2.40 2.34 1a5hC1 GLN 5 HG3 -0.08 -0.03 -0.27 -0.04 2.39 1.97 1a5hC1 TYR 6 H 0.13 0.15 0.04 -0.55 8.29 8.06 1a5hC1 TYR 6 HA 0.00 0.23 0.58 -0.75 4.56 4.61 1a5hC1 TYR 6 HB2 0.00 0.02 0.06 -0.04 3.06 3.09 1a5hC1 TYR 6 HB3 0.00 0.04 0.05 -0.04 2.98 3.03 1a5hC1 TYR 6 HD2 0.00 0.01 -0.03 -0.04 7.15 7.08 1a5hC1 TYR 6 HE2 0.00 0.04 -0.04 -0.04 6.85 6.81