============================================================================= 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 31.818 55.385 12.685 -99.200 -91.000 HIS 5 0.900 34.998 49.215 5.553 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jg3C1 VAL 1 HA -0.02 -0.13 0.20 -0.75 4.13 3.43 1jg3C1 VAL 1 HB -0.14 -0.02 0.00 -0.04 2.12 1.92 1jg3C1 VAL 1 HG13 -0.27 0.05 -0.16 -0.04 0.97 0.55 1jg3C1 VAL 1 HG23 -0.09 -0.02 0.01 -0.04 0.95 0.81 1jg3C1 TYR 2 H 0.25 -0.00 0.06 -0.55 8.29 8.04 1jg3C1 TYR 2 HA 0.04 0.09 0.49 -0.75 4.56 4.42 1jg3C1 TYR 2 HB2 0.02 -0.06 0.07 -0.04 3.06 3.05 1jg3C1 TYR 2 HB3 0.03 0.11 0.07 -0.04 2.98 3.15 1jg3C1 TYR 2 HD2 0.01 -0.00 0.05 -0.04 7.15 7.16 1jg3C1 TYR 2 HE2 0.00 -0.03 0.00 -0.04 6.85 6.79 1jg3C1 PRO 3 HA 0.18 0.12 0.33 -0.51 4.44 4.56 1jg3C1 PRO 3 HB2 0.04 0.08 0.16 -0.04 2.28 2.52 1jg3C1 PRO 3 HB3 0.06 -0.00 0.11 -0.04 2.02 2.15 1jg3C1 PRO 3 HG2 0.10 0.04 0.11 -0.04 2.03 2.24 1jg3C1 PRO 3 HG3 0.07 -0.01 0.09 -0.04 2.03 2.14 1jg3C1 PRO 3 HD2 0.24 0.01 0.22 -0.04 3.68 4.11 1jg3C1 PRO 3 HD3 0.07 0.16 0.17 -0.04 3.65 4.01 1jg3C1 ASP 4 H -0.00 0.21 -2.10 -0.55 8.40 5.96 1jg3C1 ASP 4 HA 0.08 0.05 0.53 -0.75 4.63 4.54 1jg3C1 ASP 4 HB2 -0.03 -0.04 -4.62 -0.04 2.71 -2.02 1jg3C1 ASP 4 HB3 0.02 -0.14 0.08 -0.04 2.70 2.62 1jg3C1 HIS 5 HA 0.01 -0.07 0.21 -0.75 4.63 4.02 1jg3C1 HIS 5 HB2 0.02 -0.12 0.04 -0.04 3.26 3.16 1jg3C1 HIS 5 HB3 0.02 0.04 0.02 -0.04 3.20 3.24 1jg3C1 HIS 5 HD2 0.01 -0.11 -0.30 -0.04 6.97 6.52 1jg3C1 HIS 5 HE1 0.02 0.07 -0.23 -0.04 7.75 7.56 1jg3C1 ALA 6 H 0.14 0.06 0.01 -0.55 8.40 8.06 1jg3C1 ALA 6 HA 0.00 0.23 0.61 -0.75 4.34 4.44 1jg3C1 ALA 6 HB3 0.04 0.01 0.05 -0.04 1.41 1.46