============================================================================= 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. HIS 4 0.900 -25.345 -6.341 108.674 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yvlC1 ASP 441 HA -0.01 -0.05 0.15 -0.75 4.63 3.97 1yvlC1 ASP 441 HB2 -0.01 -0.02 0.05 -0.04 2.71 2.70 1yvlC1 ASP 441 HB3 -0.01 -0.02 0.05 -0.04 2.70 2.68 1yvlC1 LYS 442 H -0.01 0.19 0.11 -0.55 8.42 8.15 1yvlC1 LYS 442 HA -0.01 0.21 1.04 -0.75 4.32 4.81 1yvlC1 LYS 442 HB2 -0.00 -0.04 0.09 -0.04 1.87 1.87 1yvlC1 LYS 442 HB3 0.00 0.08 0.04 -0.04 1.79 1.87 1yvlC1 LYS 442 HG2 -0.00 -0.06 -0.17 -0.04 1.46 1.19 1yvlC1 LYS 442 HG3 0.00 -0.04 -0.02 -0.04 1.46 1.36 1yvlC1 LYS 442 HD2 -0.00 0.01 0.05 -0.04 1.69 1.70 1yvlC1 LYS 442 HD3 -0.01 0.23 -0.13 -0.04 1.68 1.73 1yvlC1 LYS 442 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.92 1yvlC1 LYS 442 HE3 -0.00 -0.03 -0.07 -0.04 2.99 2.85 1yvlC1 PRO 443 HA -0.10 0.06 0.50 -0.51 4.44 4.38 1yvlC1 PRO 443 HB2 -0.01 0.07 0.04 -0.04 2.28 2.34 1yvlC1 PRO 443 HB3 -0.03 -0.00 0.08 -0.04 2.02 2.02 1yvlC1 PRO 443 HG2 0.00 0.07 0.00 -0.04 2.03 2.06 1yvlC1 PRO 443 HG3 -0.00 0.01 0.06 -0.04 2.03 2.05 1yvlC1 PRO 443 HD2 -0.01 0.07 0.25 -0.04 3.68 3.95 1yvlC1 PRO 443 HD3 -0.02 0.20 0.20 -0.04 3.65 3.99 1yvlC1 HIS 444 H -0.08 0.05 0.06 -0.55 8.41 7.89 1yvlC1 HIS 444 HA 0.00 0.14 0.20 -0.75 4.63 4.22 1yvlC1 HIS 444 HB2 0.00 -0.01 0.10 -0.04 3.26 3.31 1yvlC1 HIS 444 HB3 0.00 0.02 0.07 -0.04 3.20 3.25 1yvlC1 HIS 444 HD2 0.00 -0.01 0.03 -0.04 6.97 6.94 1yvlC1 HIS 444 HE1 0.00 0.01 -0.01 -0.04 7.75 7.71