============================================================================= 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 47.615 60.531 -5.334 -99.200 -91.000 TYR 5 0.840 43.855 56.539 -4.700 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2vaaP1 ARG 1 HA 0.02 -0.12 0.23 -0.75 4.34 3.71 2vaaP1 ARG 1 HB2 0.01 -0.04 0.07 -0.04 1.90 1.90 2vaaP1 ARG 1 HB3 0.02 0.04 -0.02 -0.04 1.80 1.80 2vaaP1 ARG 1 HG2 0.01 0.02 0.00 -0.04 1.67 1.66 2vaaP1 ARG 1 HG3 0.01 -0.03 0.03 -0.04 1.67 1.64 2vaaP1 ARG 1 HD2 0.01 -0.02 0.00 -0.04 3.22 3.17 2vaaP1 ARG 1 HD3 0.01 0.03 -0.02 -0.04 3.22 3.19 2vaaP1 GLY 2 H 0.03 0.02 0.07 -0.55 8.43 8.01 2vaaP1 GLY 2 HA2 0.06 0.06 0.43 -0.51 4.01 4.06 2vaaP1 GLY 2 HA3 0.07 -0.01 0.32 -0.51 4.01 3.88 2vaaP1 TYR 3 H 0.05 0.08 0.17 -0.55 8.29 8.04 2vaaP1 TYR 3 HA -0.16 0.18 0.67 -0.75 4.56 4.50 2vaaP1 TYR 3 HB2 -0.21 0.05 0.03 -0.04 3.06 2.89 2vaaP1 TYR 3 HB3 -0.71 -0.04 0.03 -0.04 2.98 2.21 2vaaP1 TYR 3 HD2 -0.56 -0.01 -0.12 -0.04 7.15 6.42 2vaaP1 TYR 3 HE2 -0.10 -0.06 -0.01 -0.04 6.85 6.64 2vaaP1 VAL 4 H -0.94 0.20 0.09 -0.55 8.24 7.03 2vaaP1 VAL 4 HA -0.22 0.11 0.75 -0.75 4.13 4.01 2vaaP1 VAL 4 HB -0.42 -0.02 0.19 -0.04 2.12 1.82 2vaaP1 VAL 4 HG13 -0.14 0.02 -0.07 -0.04 0.97 0.73 2vaaP1 VAL 4 HG23 -0.15 0.01 -0.03 -0.04 0.95 0.74 2vaaP1 TYR 5 H 0.03 0.16 0.02 -0.55 8.29 7.95 2vaaP1 TYR 5 HA 0.05 0.04 0.42 -0.75 4.56 4.32 2vaaP1 TYR 5 HB2 0.02 -0.02 0.02 -0.04 3.06 3.04 2vaaP1 TYR 5 HB3 0.07 0.09 0.02 -0.04 2.98 3.12 2vaaP1 TYR 5 HD2 0.09 0.01 0.03 -0.04 7.15 7.24 2vaaP1 TYR 5 HE2 0.08 0.01 0.02 -0.04 6.85 6.92 2vaaP1 GLN 6 H 0.21 0.10 0.16 -0.55 8.47 8.39 2vaaP1 GLN 6 HA 0.04 0.10 0.66 -0.75 4.36 4.41 2vaaP1 GLN 6 HB2 0.09 0.01 0.10 -0.04 2.15 2.31 2vaaP1 GLN 6 HB3 0.11 -0.03 0.08 -0.04 2.02 2.15 2vaaP1 GLN 6 HG2 0.05 -0.03 0.01 -0.04 2.40 2.40 2vaaP1 GLN 6 HG3 0.05 0.21 -0.05 -0.04 2.39 2.56 2vaaP1 GLN 6 HE21 0.01 -0.01 0.03 -0.04 6.97 6.96 2vaaP1 GLN 6 HE22 0.03 -0.01 0.02 -0.04 7.69 7.69 2vaaP1 GLY 7 H 0.04 0.10 0.13 -0.55 8.43 8.15 2vaaP1 GLY 7 HA2 0.04 0.04 0.47 -0.51 4.01 4.05 2vaaP1 GLY 7 HA3 0.03 0.04 0.30 -0.51 4.01 3.87 2vaaP1 LEU 8 H 0.02 0.07 0.07 -0.55 8.37 7.99 2vaaP1 LEU 8 HA 0.03 0.18 0.34 -0.75 4.35 4.15 2vaaP1 LEU 8 HB2 0.01 -0.00 0.10 -0.04 1.64 1.70 2vaaP1 LEU 8 HB3 0.01 0.03 0.07 -0.04 1.64 1.71 2vaaP1 LEU 8 HG 0.02 -0.01 0.05 -0.04 1.64 1.66 2vaaP1 LEU 8 HD13 0.00 0.00 0.02 -0.04 0.93 0.91 2vaaP1 LEU 8 HD23 0.03 0.02 -0.06 -0.04 0.89 0.83