============================================================================= 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 2 0.840 79.643 0.015 0.405 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bevC1 ALA 299 HA 0.06 -0.09 0.20 -0.75 4.34 3.76 2bevC1 ALA 299 HB3 0.04 -0.01 0.01 -0.04 1.41 1.40 2bevC1 TYR 300 H 0.17 0.06 0.10 -0.55 8.29 8.07 2bevC1 TYR 300 HA 0.00 0.08 0.29 -0.75 4.56 4.18 2bevC1 TYR 300 HB2 0.00 -0.00 0.07 -0.04 3.06 3.09 2bevC1 TYR 300 HB3 0.00 -0.02 0.11 -0.04 2.98 3.03 2bevC1 TYR 300 HD2 0.00 -0.01 -0.14 -0.04 7.15 6.95 2bevC1 TYR 300 HE2 0.00 -0.02 -0.03 -0.04 6.85 6.76 2bevC1 ARG 301 H -0.46 0.26 0.10 -0.55 8.46 7.80 2bevC1 ARG 301 HA -0.04 0.19 0.53 -0.75 4.34 4.27 2bevC1 ARG 301 HB2 -0.06 -0.01 0.06 -0.04 1.90 1.85 2bevC1 ARG 301 HB3 -0.05 0.10 -0.13 -0.04 1.80 1.68 2bevC1 ARG 301 HG2 -0.08 0.09 -0.00 -0.04 1.67 1.63 2bevC1 ARG 301 HG3 -0.19 -0.05 0.10 -0.04 1.67 1.49 2bevC1 ARG 301 HD2 -0.08 -0.02 0.03 -0.04 3.22 3.11 2bevC1 ARG 301 HD3 -0.05 0.01 0.01 -0.04 3.22 3.14