============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. TYR 4 0.840 0.764 63.045 -41.766 -99.200 -91.000 HIS 6 0.900 3.080 62.747 -36.841 -99.200 -91.000 PHE 8 1.000 -0.565 63.389 -31.959 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ck0P1 ASP 1 HA 0.00 0.01 0.20 -0.75 4.63 4.09 3ck0P1 ASP 1 HB2 0.01 -0.18 0.13 -0.04 2.71 2.63 3ck0P1 ASP 1 HB3 0.00 0.03 -0.02 -0.04 2.70 2.68 3ck0P1 ARG 2 H 0.01 0.09 0.12 -0.55 8.46 8.13 3ck0P1 ARG 2 HA 0.03 0.12 0.57 -0.75 4.34 4.30 3ck0P1 ARG 2 HB2 0.01 -0.02 0.08 -0.04 1.90 1.93 3ck0P1 ARG 2 HB3 0.02 -0.02 0.05 -0.04 1.80 1.81 3ck0P1 ARG 2 HG2 0.02 -0.01 -0.00 -0.04 1.67 1.64 3ck0P1 ARG 2 HG3 0.02 0.01 0.06 -0.04 1.67 1.72 3ck0P1 ARG 2 HD2 0.01 -0.01 0.01 -0.04 3.22 3.19 3ck0P1 ARG 2 HD3 0.01 -0.01 -0.02 -0.04 3.22 3.16 3ck0P1 VAL 3 H 0.02 0.07 -0.09 -0.55 8.24 7.70 3ck0P1 VAL 3 HA 0.05 -0.04 0.35 -0.75 4.13 3.74 3ck0P1 VAL 3 HB 0.00 0.06 -0.03 -0.04 2.12 2.12 3ck0P1 VAL 3 HG13 0.02 0.02 -0.09 -0.04 0.97 0.87 3ck0P1 VAL 3 HG23 0.01 -0.01 0.05 -0.04 0.95 0.95 3ck0P1 TYR 4 H 0.14 0.06 0.17 -0.55 8.29 8.11 3ck0P1 TYR 4 HA -0.01 0.21 0.76 -0.75 4.56 4.77 3ck0P1 TYR 4 HB2 -0.01 0.04 0.07 -0.04 3.06 3.13 3ck0P1 TYR 4 HB3 -0.01 -0.06 0.07 -0.04 2.98 2.94 3ck0P1 TYR 4 HD2 -0.01 -0.01 -0.13 -0.04 7.15 6.96 3ck0P1 TYR 4 HE2 -0.01 -0.05 -0.05 -0.04 6.85 6.70 3ck0P1 ILE 5 H -0.67 0.33 0.17 -0.55 8.25 7.53 3ck0P1 ILE 5 HA -0.18 0.12 0.75 -0.75 4.18 4.11 3ck0P1 ILE 5 HB -0.16 0.05 -0.02 -0.04 1.89 1.72 3ck0P1 ILE 5 HG12 -0.28 -0.03 -0.03 -0.04 1.49 1.11 3ck0P1 ILE 5 HG13 -0.14 -0.01 -0.06 -0.04 1.21 0.96 3ck0P1 ILE 5 HG23 -0.08 0.00 -0.18 -0.04 0.93 0.63 3ck0P1 ILE 5 HD13 -0.15 -0.02 0.02 -0.04 0.88 0.68 3ck0P1 HIS 6 H -0.07 0.16 0.10 -0.55 8.41 8.04 3ck0P1 HIS 6 HA -0.36 0.16 0.81 -0.75 4.63 4.48 3ck0P1 HIS 6 HB2 0.04 -0.03 0.10 -0.04 3.26 3.33 3ck0P1 HIS 6 HB3 -0.04 0.11 0.11 -0.04 3.20 3.33 3ck0P1 HIS 6 HD2 0.09 0.10 0.00 -0.04 6.97 7.11 3ck0P1 HIS 6 HE1 0.15 -0.01 0.02 -0.04 7.75 7.86 3ck0P1 PRO 7 HA -0.26 0.12 0.52 -0.51 4.44 4.31 3ck0P1 PRO 7 HB2 -0.53 0.00 0.04 -0.04 2.28 1.75 3ck0P1 PRO 7 HB3 -0.37 0.04 0.06 -0.04 2.02 1.71 3ck0P1 PRO 7 HG2 -2.27 0.00 -0.07 -0.04 2.03 -0.35 3ck0P1 PRO 7 HG3 -0.74 0.04 0.04 -0.04 2.03 1.33 3ck0P1 PRO 7 HD2 -0.78 0.04 0.24 -0.04 3.68 3.14 3ck0P1 PRO 7 HD3 -0.44 0.27 0.21 -0.04 3.65 3.65 3ck0P1 PHE 8 H -0.59 0.14 -0.42 -0.55 8.34 6.92 3ck0P1 PHE 8 HA -0.07 0.26 0.66 -0.75 4.62 4.71 3ck0P1 PHE 8 HB2 -0.18 -0.01 0.02 -0.04 3.15 2.94 3ck0P1 PHE 8 HB3 -0.06 0.03 0.03 -0.04 3.06 3.02 3ck0P1 PHE 8 HD2 -0.13 0.11 -0.11 -0.04 7.28 7.11 3ck0P1 PHE 8 HE2 -0.06 0.01 -0.05 -0.04 7.38 7.25 3ck0P1 PHE 8 HZ -0.04 0.00 -0.04 -0.04 7.32 7.20