============================================================================= 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 -5.418 0.964 -2.599 -99.200 -91.000 HIS 6 0.900 -6.622 1.419 2.281 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jp8P3 ASP 1 HA 0.00 -0.11 0.20 -0.75 4.63 3.97 2jp8P3 ASP 1 HB2 0.01 -0.01 0.05 -0.04 2.71 2.72 2jp8P3 ASP 1 HB3 0.01 0.01 0.01 -0.04 2.70 2.68 2jp8P3 ARG 2 HA -0.01 0.02 0.32 -0.75 4.34 3.93 2jp8P3 ARG 2 HB2 0.00 -0.01 0.08 -0.04 1.90 1.93 2jp8P3 ARG 2 HB3 -0.00 -0.01 0.10 -0.04 1.80 1.85 2jp8P3 ARG 2 HG2 -0.01 -0.05 0.07 -0.04 1.67 1.65 2jp8P3 ARG 2 HG3 -0.01 0.02 0.03 -0.04 1.67 1.67 2jp8P3 ARG 2 HD2 -0.03 0.10 0.01 -0.04 3.22 3.26 2jp8P3 ARG 2 HD3 -0.02 -0.01 0.02 -0.04 3.22 3.17 2jp8P3 ARG 2 H 0.00 0.01 0.07 -0.55 8.46 7.99 2jp8P3 VAL 3 HA 0.05 0.16 0.55 -0.75 4.13 4.13 2jp8P3 VAL 3 HB 0.06 -0.28 0.19 -0.04 2.12 2.05 2jp8P3 VAL 3 HG13 0.10 0.05 0.10 -0.04 0.97 1.18 2jp8P3 VAL 3 HG23 0.03 0.09 -0.25 -0.04 0.95 0.78 2jp8P3 VAL 3 H 0.00 0.09 -0.04 -0.55 8.24 7.75 2jp8P3 TYR 4 HA 0.05 0.20 0.65 -0.75 4.56 4.70 2jp8P3 TYR 4 HB2 -0.03 0.04 0.09 -0.04 3.06 3.12 2jp8P3 TYR 4 HB3 -0.02 -0.03 0.14 -0.04 2.98 3.03 2jp8P3 TYR 4 HD2 -0.17 0.01 0.03 -0.04 7.15 6.98 2jp8P3 TYR 4 HE2 -0.33 0.02 -0.01 -0.04 6.85 6.49 2jp8P3 TYR 4 H 0.20 0.18 0.17 -0.55 8.29 8.29 2jp8P3 ILE 5 HA -0.38 0.01 0.31 -0.75 4.18 3.37 2jp8P3 ILE 5 HB -0.08 0.12 0.06 -0.04 1.89 1.95 2jp8P3 ILE 5 HG12 -0.05 0.12 0.05 -0.04 1.49 1.58 2jp8P3 ILE 5 HG13 -0.03 -0.11 0.10 -0.04 1.21 1.13 2jp8P3 ILE 5 HG23 -0.03 -0.02 0.06 -0.04 0.93 0.90 2jp8P3 ILE 5 HD13 -0.02 -0.01 -0.78 -0.04 0.88 0.03 2jp8P3 ILE 5 H -0.10 -0.11 -0.11 -0.55 8.25 7.38 2jp8P3 HIS 6 HA -0.15 0.09 0.50 -0.75 4.63 4.32 2jp8P3 HIS 6 HB2 -0.25 -0.07 0.16 -0.04 3.26 3.06 2jp8P3 HIS 6 HB3 -0.08 -0.06 0.03 -0.04 3.20 3.05 2jp8P3 HIS 6 HD2 0.05 -0.04 0.04 -0.04 6.97 6.97 2jp8P3 HIS 6 HE1 0.09 -0.03 0.03 -0.04 7.75 7.80 2jp8P3 HIS 6 H -0.57 -0.03 0.19 -0.55 8.41 7.45 2jp8P3 PRO 7 HA -0.04 0.15 0.26 -0.51 4.44 4.30 2jp8P3 PRO 7 HB2 -0.04 0.02 0.08 -0.04 2.28 2.29 2jp8P3 PRO 7 HB3 -0.06 0.04 0.07 -0.04 2.02 2.03 2jp8P3 PRO 7 HG2 -0.08 0.02 0.07 -0.04 2.03 2.00 2jp8P3 PRO 7 HG3 -0.12 0.04 0.07 -0.04 2.03 1.98 2jp8P3 PRO 7 HD2 -0.26 0.07 0.19 -0.04 3.68 3.64 2jp8P3 PRO 7 HD3 -0.25 0.17 0.18 -0.04 3.65 3.71