============================================================================= 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 4 0.840 -5.352 0.702 -2.406 -99.200 -91.000 HIS 6 0.900 -5.095 2.171 2.814 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jp8P1 ASP 1 HA -0.01 -0.08 0.15 -0.75 4.63 3.94 2jp8P1 ASP 1 HB2 -0.00 -0.03 0.06 -0.04 2.71 2.70 2jp8P1 ASP 1 HB3 -0.01 0.09 0.00 -0.04 2.70 2.74 2jp8P1 ARG 2 HA -0.04 0.01 0.33 -0.75 4.34 3.89 2jp8P1 ARG 2 HB2 -0.02 -0.01 0.08 -0.04 1.90 1.91 2jp8P1 ARG 2 HB3 -0.05 -0.00 0.11 -0.04 1.80 1.81 2jp8P1 ARG 2 HG2 -0.02 -0.05 0.07 -0.04 1.67 1.63 2jp8P1 ARG 2 HG3 -0.02 0.02 0.04 -0.04 1.67 1.66 2jp8P1 ARG 2 HD2 -0.05 0.09 0.02 -0.04 3.22 3.24 2jp8P1 ARG 2 HD3 -0.05 -0.01 0.02 -0.04 3.22 3.14 2jp8P1 ARG 2 H -0.02 0.01 0.07 -0.55 8.46 7.97 2jp8P1 VAL 3 HA -0.00 0.17 0.55 -0.75 4.13 4.09 2jp8P1 VAL 3 HB -0.00 -0.28 0.19 -0.04 2.12 1.99 2jp8P1 VAL 3 HG13 0.06 0.05 0.10 -0.04 0.97 1.14 2jp8P1 VAL 3 HG23 -0.00 0.09 -0.25 -0.04 0.95 0.75 2jp8P1 VAL 3 H -0.08 0.08 -0.04 -0.55 8.24 7.66 2jp8P1 TYR 4 HA -0.26 0.20 0.65 -0.75 4.56 4.39 2jp8P1 TYR 4 HB2 -0.10 0.04 0.09 -0.04 3.06 3.06 2jp8P1 TYR 4 HB3 -0.08 -0.03 0.14 -0.04 2.98 2.97 2jp8P1 TYR 4 HD2 -0.06 0.00 0.02 -0.04 7.15 7.08 2jp8P1 TYR 4 HE2 0.07 0.02 -0.01 -0.04 6.85 6.88 2jp8P1 TYR 4 H 0.11 0.18 0.17 -0.55 8.29 8.20 2jp8P1 ILE 5 HA -0.46 0.04 0.30 -0.75 4.18 3.30 2jp8P1 ILE 5 HB -0.14 0.09 0.05 -0.04 1.89 1.85 2jp8P1 ILE 5 HG12 -0.12 0.10 0.07 -0.04 1.49 1.50 2jp8P1 ILE 5 HG13 -0.09 -0.11 0.10 -0.04 1.21 1.07 2jp8P1 ILE 5 HG23 -0.08 -0.02 0.06 -0.04 0.93 0.85 2jp8P1 ILE 5 HD13 -0.22 -0.00 -0.77 -0.04 0.88 -0.16 2jp8P1 ILE 5 H -0.23 -0.11 -0.11 -0.55 8.25 7.25 2jp8P1 HIS 6 HA -0.15 0.14 0.80 -0.75 4.63 4.68 2jp8P1 HIS 6 HB2 -0.29 -0.06 0.17 -0.04 3.26 3.05 2jp8P1 HIS 6 HB3 -0.08 -0.07 0.03 -0.04 3.20 3.04 2jp8P1 HIS 6 HD2 0.20 -0.08 0.05 -0.04 6.97 7.09 2jp8P1 HIS 6 HE1 -0.00 -0.04 -0.02 -0.04 7.75 7.64 2jp8P1 HIS 6 H -0.71 0.03 0.22 -0.55 8.41 7.41 2jp8P1 PRO 7 HA -0.01 0.13 0.25 -0.51 4.44 4.30 2jp8P1 PRO 7 HB2 -0.01 0.02 0.08 -0.04 2.28 2.33 2jp8P1 PRO 7 HB3 -0.00 0.04 0.05 -0.04 2.02 2.07 2jp8P1 PRO 7 HG2 -0.02 0.02 0.07 -0.04 2.03 2.07 2jp8P1 PRO 7 HG3 -0.00 0.04 0.07 -0.04 2.03 2.10 2jp8P1 PRO 7 HD2 0.02 0.09 0.19 -0.04 3.68 3.94 2jp8P1 PRO 7 HD3 0.08 0.19 0.19 -0.04 3.65 4.07