============================================================================= 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 1 0.840 21.419 12.241 56.626 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ciiC1 TYR 6 HA 0.00 -0.03 0.21 -0.75 4.56 3.99 2ciiC1 TYR 6 HB2 0.00 -0.06 0.01 -0.04 3.06 2.97 2ciiC1 TYR 6 HB3 0.00 0.09 -0.07 -0.04 2.98 2.96 2ciiC1 TYR 6 HD2 0.00 0.01 0.02 -0.04 7.15 7.14 2ciiC1 TYR 6 HE2 0.00 -0.01 0.01 -0.04 6.85 6.80 2ciiC1 PRO 7 HA 0.04 0.01 0.55 -0.51 4.44 4.53 2ciiC1 PRO 7 HB2 0.03 0.11 0.04 -0.04 2.28 2.41 2ciiC1 PRO 7 HB3 0.03 -0.02 0.10 -0.04 2.02 2.09 2ciiC1 PRO 7 HG2 0.07 0.04 0.06 -0.04 2.03 2.16 2ciiC1 PRO 7 HG3 0.05 0.00 0.06 -0.04 2.03 2.11 2ciiC1 PRO 7 HD2 0.20 0.07 0.17 -0.04 3.68 4.08 2ciiC1 PRO 7 HD3 0.05 0.10 0.13 -0.04 3.65 3.89 2ciiC1 ALA 8 H 0.03 0.05 0.16 -0.55 8.40 8.09 2ciiC1 ALA 8 HA 0.03 0.13 0.47 -0.75 4.34 4.21 2ciiC1 ALA 8 HB3 0.02 -0.01 0.10 -0.04 1.41 1.47 2ciiC1 LEU 9 H 0.01 0.12 0.06 -0.55 8.37 8.01 2ciiC1 LEU 9 HA 0.01 0.14 0.21 -0.75 4.35 3.96 2ciiC1 LEU 9 HB2 0.00 -0.01 0.09 -0.04 1.64 1.68 2ciiC1 LEU 9 HB3 0.00 0.02 0.07 -0.04 1.64 1.69 2ciiC1 LEU 9 HG -0.00 -0.01 0.06 -0.04 1.64 1.65 2ciiC1 LEU 9 HD13 -0.00 0.00 0.02 -0.04 0.93 0.91 2ciiC1 LEU 9 HD23 -0.00 0.02 -0.01 -0.04 0.89 0.85