============================================================================= 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. TYR 3 0.840 46.705 59.577 -5.761 -99.200 -91.000 TYR 5 0.840 42.924 55.479 -4.881 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1kpuP1 ARG 1 HA 0.01 -0.12 0.22 -0.75 4.34 3.70 1kpuP1 ARG 1 HB2 0.01 -0.04 0.06 -0.04 1.90 1.89 1kpuP1 ARG 1 HB3 0.01 0.10 -0.12 -0.04 1.80 1.75 1kpuP1 ARG 1 HG2 0.00 -0.01 0.02 -0.04 1.67 1.65 1kpuP1 ARG 1 HG3 0.01 -0.03 0.04 -0.04 1.67 1.64 1kpuP1 ARG 1 HD2 0.00 -0.02 0.00 -0.04 3.22 3.17 1kpuP1 ARG 1 HD3 0.00 0.03 -0.02 -0.04 3.22 3.19 1kpuP1 GLY 2 H 0.02 0.02 0.08 -0.55 8.43 8.01 1kpuP1 GLY 2 HA2 0.04 0.09 0.53 -0.51 4.01 4.17 1kpuP1 GLY 2 HA3 0.05 -0.00 0.37 -0.51 4.01 3.91 1kpuP1 TYR 3 H 0.02 0.07 0.15 -0.55 8.29 7.98 1kpuP1 TYR 3 HA -0.17 0.16 0.66 -0.75 4.56 4.45 1kpuP1 TYR 3 HB2 -0.21 0.03 0.06 -0.04 3.06 2.90 1kpuP1 TYR 3 HB3 -0.79 -0.05 -0.02 -0.04 2.98 2.08 1kpuP1 TYR 3 HD2 -0.36 -0.02 -0.09 -0.04 7.15 6.64 1kpuP1 TYR 3 HE2 -0.05 -0.05 0.00 -0.04 6.85 6.71 1kpuP1 VAL 4 H -0.76 0.19 0.09 -0.55 8.24 7.22 1kpuP1 VAL 4 HA -0.27 0.11 0.78 -0.75 4.13 4.00 1kpuP1 VAL 4 HB -0.39 -0.02 0.18 -0.04 2.12 1.85 1kpuP1 VAL 4 HG13 -0.15 0.02 -0.07 -0.04 0.97 0.73 1kpuP1 VAL 4 HG23 -0.14 0.01 -0.03 -0.04 0.95 0.75 1kpuP1 TYR 5 H -0.09 0.14 0.03 -0.55 8.29 7.81 1kpuP1 TYR 5 HA 0.02 0.03 0.33 -0.75 4.56 4.19 1kpuP1 TYR 5 HB2 0.01 -0.01 0.01 -0.04 3.06 3.03 1kpuP1 TYR 5 HB3 0.05 0.07 0.00 -0.04 2.98 3.07 1kpuP1 TYR 5 HD2 0.11 0.00 0.01 -0.04 7.15 7.23 1kpuP1 TYR 5 HE2 0.08 0.01 0.01 -0.04 6.85 6.91 1kpuP1 GLN 6 H 0.19 0.11 0.16 -0.55 8.47 8.38 1kpuP1 GLN 6 HA 0.02 0.10 0.72 -0.75 4.36 4.45 1kpuP1 GLN 6 HB2 0.08 0.01 0.09 -0.04 2.15 2.29 1kpuP1 GLN 6 HB3 0.11 -0.03 0.10 -0.04 2.02 2.15 1kpuP1 GLN 6 HG2 0.05 -0.03 -0.00 -0.04 2.40 2.37 1kpuP1 GLN 6 HG3 0.04 0.24 -0.12 -0.04 2.39 2.51 1kpuP1 GLN 6 HE21 0.01 -0.01 0.02 -0.04 6.97 6.94 1kpuP1 GLN 6 HE22 0.03 -0.01 0.02 -0.04 7.69 7.69 1kpuP1 GLY 7 H 0.03 0.10 0.13 -0.55 8.43 8.14 1kpuP1 GLY 7 HA2 0.03 -0.00 0.34 -0.51 4.01 3.87 1kpuP1 GLY 7 HA3 0.02 0.04 0.30 -0.51 4.01 3.86 1kpuP1 LEU 8 H 0.02 0.06 0.08 -0.55 8.37 7.97 1kpuP1 LEU 8 HA 0.02 0.19 0.35 -0.75 4.35 4.16 1kpuP1 LEU 8 HB2 0.01 -0.01 0.10 -0.04 1.64 1.70 1kpuP1 LEU 8 HB3 0.01 0.03 0.07 -0.04 1.64 1.70 1kpuP1 LEU 8 HG 0.01 -0.02 0.05 -0.04 1.64 1.64 1kpuP1 LEU 8 HD13 -0.00 0.00 0.02 -0.04 0.93 0.90 1kpuP1 LEU 8 HD23 0.02 0.02 -0.05 -0.04 0.89 0.85