============================================================================= 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 6 0.840 -54.027 -56.510 16.812 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1agcC1 GLY 1 HA2 -0.00 -0.12 0.22 -0.51 4.01 3.60 1agcC1 GLY 1 HA3 0.00 -0.02 0.14 -0.51 4.01 3.63 1agcC1 GLY 2 H -0.00 0.02 0.07 -0.55 8.43 7.97 1agcC1 GLY 2 HA2 -0.00 0.07 0.45 -0.51 4.01 4.02 1agcC1 GLY 2 HA3 -0.01 -0.02 0.30 -0.51 4.01 3.78 1agcC1 LYS 3 H -0.00 0.12 0.16 -0.55 8.42 8.14 1agcC1 LYS 3 HA 0.01 0.17 0.80 -0.75 4.32 4.53 1agcC1 LYS 3 HB2 0.02 0.04 0.01 -0.04 1.87 1.90 1agcC1 LYS 3 HB3 0.01 -0.05 0.02 -0.04 1.79 1.73 1agcC1 LYS 3 HG2 0.05 0.25 -0.22 -0.04 1.46 1.50 1agcC1 LYS 3 HG3 0.04 -0.03 0.04 -0.04 1.46 1.48 1agcC1 LYS 3 HD2 0.06 -0.01 -0.02 -0.04 1.69 1.68 1agcC1 LYS 3 HD3 0.03 -0.02 -0.02 -0.04 1.68 1.63 1agcC1 LYS 3 HE2 0.05 -0.03 -0.03 -0.04 2.99 2.93 1agcC1 LYS 3 HE3 0.04 -0.05 -0.12 -0.04 2.99 2.81 1agcC1 LYS 4 H -0.01 0.14 0.12 -0.55 8.42 8.12 1agcC1 LYS 4 HA -0.09 0.05 0.54 -0.75 4.32 4.06 1agcC1 LYS 4 HB2 -0.07 -0.00 0.10 -0.04 1.87 1.85 1agcC1 LYS 4 HB3 -0.08 -0.02 0.14 -0.04 1.79 1.78 1agcC1 LYS 4 HG2 -0.56 0.10 -0.28 -0.04 1.46 0.67 1agcC1 LYS 4 HG3 -0.21 -0.01 0.05 -0.04 1.46 1.24 1agcC1 LYS 4 HD2 -0.18 -0.01 -0.01 -0.04 1.69 1.46 1agcC1 LYS 4 HD3 -0.09 -0.02 0.01 -0.04 1.68 1.53 1agcC1 LYS 4 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.91 1agcC1 LYS 4 HE3 -0.55 0.01 -0.09 -0.04 2.99 2.32 1agcC1 LYS 5 H -0.12 0.11 0.20 -0.55 8.42 8.05 1agcC1 LYS 5 HA -0.01 0.14 0.72 -0.75 4.32 4.43 1agcC1 LYS 5 HB2 -0.05 -0.03 0.06 -0.04 1.87 1.81 1agcC1 LYS 5 HB3 -0.01 0.03 0.06 -0.04 1.79 1.83 1agcC1 LYS 5 HG2 0.01 0.01 -0.06 -0.04 1.46 1.37 1agcC1 LYS 5 HG3 -0.03 0.13 -0.03 -0.04 1.46 1.50 1agcC1 LYS 5 HD2 -0.01 0.00 0.01 -0.04 1.69 1.66 1agcC1 LYS 5 HD3 -0.01 -0.03 0.01 -0.04 1.68 1.61 1agcC1 LYS 5 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 1agcC1 LYS 5 HE3 0.01 0.01 -0.00 -0.04 2.99 2.97 1agcC1 TYR 6 H 0.14 0.18 0.14 -0.55 8.29 8.20 1agcC1 TYR 6 HA 0.00 0.16 0.89 -0.75 4.56 4.85 1agcC1 TYR 6 HB2 0.00 -0.01 0.03 -0.04 3.06 3.04 1agcC1 TYR 6 HB3 0.00 0.06 -0.00 -0.04 2.98 3.00 1agcC1 TYR 6 HD2 0.00 -0.02 -0.02 -0.04 7.15 7.06 1agcC1 TYR 6 HE2 0.00 0.01 -0.04 -0.04 6.85 6.78 1agcC1 GLN 7 H 0.09 0.13 0.11 -0.55 8.47 8.25 1agcC1 GLN 7 HA 0.03 0.02 0.40 -0.75 4.36 4.05 1agcC1 GLN 7 HB2 0.03 0.02 0.13 -0.04 2.15 2.29 1agcC1 GLN 7 HB3 0.05 0.02 0.14 -0.04 2.02 2.19 1agcC1 GLN 7 HG2 0.02 -0.05 -0.13 -0.04 2.40 2.20 1agcC1 GLN 7 HG3 0.02 0.00 0.03 -0.04 2.39 2.40 1agcC1 GLN 7 HE21 0.01 0.01 0.01 -0.04 6.97 6.96 1agcC1 GLN 7 HE22 0.01 -0.00 0.02 -0.04 7.69 7.67 1agcC1 LEU 8 H 0.03 0.13 0.11 -0.55 8.37 8.09 1agcC1 LEU 8 HA 0.03 0.17 0.41 -0.75 4.35 4.21 1agcC1 LEU 8 HB2 0.02 -0.02 0.12 -0.04 1.64 1.72 1agcC1 LEU 8 HB3 0.02 0.02 0.08 -0.04 1.64 1.71 1agcC1 LEU 8 HG 0.02 0.02 0.03 -0.04 1.64 1.67 1agcC1 LEU 8 HD13 0.03 0.03 0.02 -0.04 0.93 0.97 1agcC1 LEU 8 HD23 0.01 -0.00 0.03 -0.04 0.89 0.89