============================================================================= 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 -5.439 0.681 -2.038 -99.200 -91.000 HIS 6 0.900 -5.701 1.048 5.355 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jp8P8 ASP 1 HA 0.01 -0.05 0.22 -0.75 4.63 4.04 2jp8P8 ASP 1 HB2 0.00 -0.12 0.14 -0.04 2.71 2.69 2jp8P8 ASP 1 HB3 0.00 -0.01 -0.00 -0.04 2.70 2.64 2jp8P8 ARG 2 HA -0.00 -0.02 0.33 -0.75 4.34 3.89 2jp8P8 ARG 2 HB2 0.00 0.02 0.09 -0.04 1.90 1.97 2jp8P8 ARG 2 HB3 -0.00 -0.01 0.12 -0.04 1.80 1.86 2jp8P8 ARG 2 HG2 -0.01 -0.04 0.08 -0.04 1.67 1.66 2jp8P8 ARG 2 HG3 -0.01 0.02 0.05 -0.04 1.67 1.69 2jp8P8 ARG 2 HD2 -0.03 0.09 0.04 -0.04 3.22 3.28 2jp8P8 ARG 2 HD3 -0.02 -0.03 0.03 -0.04 3.22 3.16 2jp8P8 ARG 2 H 0.00 0.04 0.08 -0.55 8.46 8.03 2jp8P8 VAL 3 HA 0.05 0.18 0.55 -0.75 4.13 4.15 2jp8P8 VAL 3 HB 0.09 -0.29 0.19 -0.04 2.12 2.07 2jp8P8 VAL 3 HG13 0.11 0.05 0.10 -0.04 0.97 1.19 2jp8P8 VAL 3 HG23 0.04 0.09 -0.25 -0.04 0.95 0.78 2jp8P8 VAL 3 H 0.01 0.07 -0.03 -0.55 8.24 7.74 2jp8P8 TYR 4 HA 0.02 0.21 0.65 -0.75 4.56 4.69 2jp8P8 TYR 4 HB2 0.01 0.05 0.09 -0.04 3.06 3.17 2jp8P8 TYR 4 HB3 0.01 -0.04 0.14 -0.04 2.98 3.05 2jp8P8 TYR 4 HD2 0.01 -0.00 0.01 -0.04 7.15 7.13 2jp8P8 TYR 4 HE2 0.02 0.02 -0.02 -0.04 6.85 6.83 2jp8P8 TYR 4 H 0.24 0.17 0.17 -0.55 8.29 8.31 2jp8P8 ILE 5 HA -0.30 -0.00 0.26 -0.75 4.18 3.38 2jp8P8 ILE 5 HB -0.08 0.07 0.06 -0.04 1.89 1.90 2jp8P8 ILE 5 HG12 -0.06 0.11 0.10 -0.04 1.49 1.60 2jp8P8 ILE 5 HG13 -0.02 -0.10 0.11 -0.04 1.21 1.16 2jp8P8 ILE 5 HG23 0.00 -0.02 0.06 -0.04 0.93 0.93 2jp8P8 ILE 5 HD13 -0.03 0.01 -0.76 -0.04 0.88 0.05 2jp8P8 ILE 5 H -0.04 -0.11 -0.12 -0.55 8.25 7.43 2jp8P8 HIS 6 HA -0.16 0.17 0.91 -0.75 4.63 4.80 2jp8P8 HIS 6 HB2 -0.22 0.13 -0.02 -0.04 3.26 3.10 2jp8P8 HIS 6 HB3 -0.27 -0.10 0.26 -0.04 3.20 3.04 2jp8P8 HIS 6 HD2 -0.03 -0.09 -0.03 -0.04 6.97 6.78 2jp8P8 HIS 6 HE1 -0.02 -0.05 -0.01 -0.04 7.75 7.63 2jp8P8 HIS 6 H -0.61 0.06 0.08 -0.55 8.41 7.40 2jp8P8 PRO 7 HA -0.07 0.11 0.27 -0.51 4.44 4.24 2jp8P8 PRO 7 HB2 -0.09 0.03 0.06 -0.04 2.28 2.24 2jp8P8 PRO 7 HB3 -0.08 0.01 0.02 -0.04 2.02 1.93 2jp8P8 PRO 7 HG2 -0.17 0.04 0.04 -0.04 2.03 1.90 2jp8P8 PRO 7 HG3 -0.11 0.03 0.01 -0.04 2.03 1.92 2jp8P8 PRO 7 HD2 -0.29 0.16 0.12 -0.04 3.68 3.63 2jp8P8 PRO 7 HD3 -0.16 0.10 -0.20 -0.04 3.65 3.35