============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 0 rings ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2c5vH1 ALA 501 HA 0.00 -0.09 0.15 -0.75 4.34 3.65 2c5vH1 ALA 501 HB3 0.00 -0.01 0.05 -0.04 1.41 1.41 2c5vH1 ALA 502 H 0.00 0.02 0.04 -0.55 8.40 7.91 2c5vH1 ALA 502 HA 0.00 0.03 0.19 -0.75 4.34 3.81 2c5vH1 ALA 502 HB3 0.00 0.12 0.07 -0.04 1.41 1.56 2c5vH1 ARG 504 HA 0.00 -0.10 0.17 -0.75 4.34 3.66 2c5vH1 ARG 504 HB2 0.00 -0.05 -0.10 -0.04 1.90 1.71 2c5vH1 ARG 504 HB3 0.00 0.21 0.20 -0.04 1.80 2.18 2c5vH1 ARG 504 HG2 0.00 -0.10 -0.46 -0.04 1.67 1.07 2c5vH1 ARG 504 HG3 0.00 -0.02 -0.13 -0.04 1.67 1.47 2c5vH1 ARG 504 HD2 0.00 -0.06 -0.07 -0.04 3.22 3.05 2c5vH1 ARG 504 HD3 0.00 -0.02 -0.07 -0.04 3.22 3.09 2c5vH1 SER 505 H 0.00 0.10 0.01 -0.55 8.46 8.03 2c5vH1 SER 505 HA 0.00 0.15 0.81 -0.75 4.49 4.70 2c5vH1 SER 505 HB2 0.00 0.02 0.09 -0.04 3.95 4.02 2c5vH1 SER 505 HB3 0.00 -0.05 0.16 -0.04 3.93 4.00 2c5vH1 LEU 506 H 0.00 0.25 -0.14 -0.55 8.37 7.93 2c5vH1 LEU 506 HA 0.00 -0.02 0.44 -0.75 4.35 4.02 2c5vH1 LEU 506 HB2 0.00 -0.03 0.09 -0.04 1.64 1.65 2c5vH1 LEU 506 HB3 0.00 0.01 -0.09 -0.04 1.64 1.52 2c5vH1 LEU 506 HG 0.00 0.04 0.04 -0.04 1.64 1.68 2c5vH1 LEU 506 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.88 2c5vH1 LEU 506 HD23 0.00 0.00 -0.02 -0.04 0.89 0.83 2c5vH1 ILE 507 H 0.00 0.12 0.13 -0.55 8.25 7.95 2c5vH1 ILE 507 HA 0.00 0.17 0.39 -0.75 4.18 3.99 2c5vH1 ILE 507 HB 0.00 -0.02 0.13 -0.04 1.89 1.96 2c5vH1 ILE 507 HG12 0.00 -0.05 0.02 -0.04 1.49 1.42 2c5vH1 ILE 507 HG13 0.00 0.07 -0.08 -0.04 1.21 1.16 2c5vH1 ILE 507 HG23 0.00 -0.01 0.04 -0.04 0.93 0.93 2c5vH1 ILE 507 HD13 0.00 0.02 0.05 -0.04 0.88 0.91