============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TYR 2 0.840 65.062 10.777 32.391 -99.200 -91.000 HIS 5 0.900 64.115 17.584 39.806 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jg3D1 VAL 1 HA -0.13 -0.12 0.20 -0.75 4.13 3.32 1jg3D1 VAL 1 HB -0.18 -0.03 0.01 -0.04 2.12 1.89 1jg3D1 VAL 1 HG13 -0.35 0.06 -0.15 -0.04 0.97 0.49 1jg3D1 VAL 1 HG23 -0.13 -0.02 0.01 -0.04 0.95 0.77 1jg3D1 TYR 2 H 0.07 0.00 0.05 -0.55 8.29 7.86 1jg3D1 TYR 2 HA 0.04 0.09 0.51 -0.75 4.56 4.45 1jg3D1 TYR 2 HB2 0.03 -0.05 0.04 -0.04 3.06 3.04 1jg3D1 TYR 2 HB3 0.03 0.10 0.09 -0.04 2.98 3.17 1jg3D1 TYR 2 HD2 0.01 0.01 0.04 -0.04 7.15 7.17 1jg3D1 TYR 2 HE2 0.00 -0.03 -0.00 -0.04 6.85 6.78 1jg3D1 PRO 3 HA 0.18 0.11 0.39 -0.51 4.44 4.61 1jg3D1 PRO 3 HB2 0.04 0.09 0.15 -0.04 2.28 2.51 1jg3D1 PRO 3 HB3 0.07 -0.00 0.11 -0.04 2.02 2.15 1jg3D1 PRO 3 HG2 0.09 0.04 0.11 -0.04 2.03 2.23 1jg3D1 PRO 3 HG3 0.08 -0.01 0.09 -0.04 2.03 2.16 1jg3D1 PRO 3 HD2 0.29 0.02 0.22 -0.04 3.68 4.17 1jg3D1 PRO 3 HD3 0.14 0.15 0.15 -0.04 3.65 4.06 1jg3D1 ASP 4 H -0.02 0.18 -1.59 -0.55 8.40 6.42 1jg3D1 ASP 4 HA 0.08 0.06 0.48 -0.75 4.63 4.49 1jg3D1 ASP 4 HB2 -0.04 -0.04 -5.68 -0.04 2.71 -3.09 1jg3D1 ASP 4 HB3 0.01 -0.13 0.08 -0.04 2.70 2.62 1jg3D1 HIS 5 HA 0.01 -0.05 0.20 -0.75 4.63 4.04 1jg3D1 HIS 5 HB2 0.01 -0.08 0.05 -0.04 3.26 3.21 1jg3D1 HIS 5 HB3 0.02 0.04 0.02 -0.04 3.20 3.24 1jg3D1 HIS 5 HD2 0.04 0.16 -0.14 -0.04 6.97 6.97 1jg3D1 HIS 5 HE1 0.00 -0.00 -0.10 -0.04 7.75 7.61 1jg3D1 ALA 6 H 0.14 0.13 0.01 -0.55 8.40 8.14 1jg3D1 ALA 6 HA 0.01 0.26 0.70 -0.75 4.34 4.55 1jg3D1 ALA 6 HB3 0.03 0.01 0.04 -0.04 1.41 1.45