============================================================================= 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 -5.263 0.227 -2.111 -99.200 -91.000 HIS 6 0.900 -5.406 0.988 5.437 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jp8P7 ASP 1 HA 0.00 -0.08 0.15 -0.75 4.63 3.95 2jp8P7 ASP 1 HB2 0.01 -0.02 0.06 -0.04 2.71 2.72 2jp8P7 ASP 1 HB3 0.01 0.08 0.02 -0.04 2.70 2.76 2jp8P7 ARG 2 HA -0.00 0.00 0.33 -0.75 4.34 3.92 2jp8P7 ARG 2 HB2 0.00 -0.00 0.09 -0.04 1.90 1.95 2jp8P7 ARG 2 HB3 -0.00 -0.00 0.12 -0.04 1.80 1.87 2jp8P7 ARG 2 HG2 -0.00 -0.05 0.08 -0.04 1.67 1.66 2jp8P7 ARG 2 HG3 -0.00 0.02 0.05 -0.04 1.67 1.70 2jp8P7 ARG 2 HD2 -0.02 0.09 0.04 -0.04 3.22 3.28 2jp8P7 ARG 2 HD3 -0.02 -0.01 0.03 -0.04 3.22 3.18 2jp8P7 ARG 2 H 0.00 0.01 0.08 -0.55 8.46 8.00 2jp8P7 VAL 3 HA 0.05 0.17 0.55 -0.75 4.13 4.14 2jp8P7 VAL 3 HB 0.08 -0.29 0.19 -0.04 2.12 2.06 2jp8P7 VAL 3 HG13 0.11 0.05 0.10 -0.04 0.97 1.19 2jp8P7 VAL 3 HG23 0.04 0.09 -0.25 -0.04 0.95 0.78 2jp8P7 VAL 3 H 0.00 0.08 -0.03 -0.55 8.24 7.74 2jp8P7 TYR 4 HA 0.01 0.20 0.65 -0.75 4.56 4.67 2jp8P7 TYR 4 HB2 0.01 0.05 0.09 -0.04 3.06 3.17 2jp8P7 TYR 4 HB3 0.01 -0.04 0.14 -0.04 2.98 3.05 2jp8P7 TYR 4 HD2 0.02 -0.00 0.02 -0.04 7.15 7.14 2jp8P7 TYR 4 HE2 0.03 0.03 -0.01 -0.04 6.85 6.86 2jp8P7 TYR 4 H 0.23 0.18 0.17 -0.55 8.29 8.31 2jp8P7 ILE 5 HA -0.36 0.01 0.26 -0.75 4.18 3.34 2jp8P7 ILE 5 HB -0.08 0.07 0.06 -0.04 1.89 1.90 2jp8P7 ILE 5 HG12 -0.05 0.10 0.10 -0.04 1.49 1.60 2jp8P7 ILE 5 HG13 -0.03 -0.10 0.11 -0.04 1.21 1.16 2jp8P7 ILE 5 HG23 -0.01 -0.01 0.06 -0.04 0.93 0.92 2jp8P7 ILE 5 HD13 -0.03 0.01 -0.76 -0.04 0.88 0.05 2jp8P7 ILE 5 H -0.07 -0.10 -0.12 -0.55 8.25 7.40 2jp8P7 HIS 6 HA -0.15 0.13 0.84 -0.75 4.63 4.69 2jp8P7 HIS 6 HB2 -0.18 0.13 -0.13 -0.04 3.26 3.05 2jp8P7 HIS 6 HB3 -0.20 -0.04 0.24 -0.04 3.20 3.15 2jp8P7 HIS 6 HD2 -0.01 0.01 -0.04 -0.04 6.97 6.89 2jp8P7 HIS 6 HE1 -0.02 -0.02 -0.01 -0.04 7.75 7.66 2jp8P7 HIS 6 H -0.62 0.10 0.08 -0.55 8.41 7.43 2jp8P7 PRO 7 HA -0.09 0.11 0.28 -0.51 4.44 4.23 2jp8P7 PRO 7 HB2 -0.11 0.04 0.06 -0.04 2.28 2.23 2jp8P7 PRO 7 HB3 -0.09 0.02 0.03 -0.04 2.02 1.94 2jp8P7 PRO 7 HG2 -0.20 0.04 0.05 -0.04 2.03 1.88 2jp8P7 PRO 7 HG3 -0.12 0.04 0.02 -0.04 2.03 1.93 2jp8P7 PRO 7 HD2 -0.33 0.15 0.13 -0.04 3.68 3.60 2jp8P7 PRO 7 HD3 -0.17 0.10 -0.08 -0.04 3.65 3.46