============================================================================= 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 3 0.840 32.336 10.198 10.099 -99.200 -91.000 HIS 8 0.900 32.825 17.096 6.288 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i4fC1 GLY 1 HA2 0.01 -0.11 0.21 -0.51 4.01 3.61 1i4fC1 GLY 1 HA3 0.01 -0.01 0.12 -0.51 4.01 3.62 1i4fC1 VAL 2 H 0.02 0.03 0.06 -0.55 8.24 7.80 1i4fC1 VAL 2 HA 0.05 0.07 0.44 -0.75 4.13 3.93 1i4fC1 VAL 2 HB 0.06 -0.05 0.14 -0.04 2.12 2.24 1i4fC1 VAL 2 HG13 0.03 -0.00 0.04 -0.04 0.97 0.99 1i4fC1 VAL 2 HG23 0.02 0.04 -0.07 -0.04 0.95 0.90 1i4fC1 TYR 3 H 0.17 0.06 0.15 -0.55 8.29 8.11 1i4fC1 TYR 3 HA 0.01 0.02 0.47 -0.75 4.56 4.31 1i4fC1 TYR 3 HB2 0.01 0.03 0.14 -0.04 3.06 3.20 1i4fC1 TYR 3 HB3 0.01 -0.00 0.13 -0.04 2.98 3.08 1i4fC1 TYR 3 HD2 0.02 0.03 -0.04 -0.04 7.15 7.11 1i4fC1 TYR 3 HE2 0.03 0.10 -0.23 -0.04 6.85 6.72 1i4fC1 ASP 4 H -0.32 0.05 0.18 -0.55 8.40 7.76 1i4fC1 ASP 4 HA -0.23 0.19 0.69 -0.75 4.63 4.53 1i4fC1 ASP 4 HB2 -0.11 -0.03 0.16 -0.04 2.71 2.68 1i4fC1 ASP 4 HB3 -0.08 0.13 -0.02 -0.04 2.70 2.68 1i4fC1 GLY 5 H -1.87 0.01 -0.10 -0.55 8.43 5.91 1i4fC1 GLY 5 HA2 -0.22 0.19 0.85 -0.51 4.01 4.32 1i4fC1 GLY 5 HA3 -0.32 -0.00 0.34 -0.51 4.01 3.52 1i4fC1 ARG 6 H 0.03 0.08 0.12 -0.55 8.46 8.14 1i4fC1 ARG 6 HA -0.05 0.05 0.53 -0.75 4.34 4.12 1i4fC1 ARG 6 HB2 0.00 -0.02 0.11 -0.04 1.90 1.95 1i4fC1 ARG 6 HB3 0.08 -0.02 0.03 -0.04 1.80 1.84 1i4fC1 ARG 6 HG2 -0.37 0.25 -0.17 -0.04 1.67 1.33 1i4fC1 ARG 6 HG3 -0.11 -0.05 0.08 -0.04 1.67 1.55 1i4fC1 ARG 6 HD2 -0.02 -0.03 0.01 -0.04 3.22 3.14 1i4fC1 ARG 6 HD3 -0.03 -0.02 -0.03 -0.04 3.22 3.10 1i4fC1 GLU 7 H -0.07 0.10 0.17 -0.55 8.60 8.25 1i4fC1 GLU 7 HA 0.13 0.10 0.50 -0.75 4.29 4.26 1i4fC1 GLU 7 HB2 -0.03 -0.03 0.09 -0.04 2.09 2.08 1i4fC1 GLU 7 HB3 0.01 -0.01 -0.06 -0.04 1.99 1.89 1i4fC1 GLU 7 HG2 0.06 0.08 -0.02 -0.04 2.34 2.41 1i4fC1 GLU 7 HG3 0.03 -0.01 -0.00 -0.04 2.34 2.32 1i4fC1 HIS 8 H 0.09 0.24 0.18 -0.55 8.41 8.37 1i4fC1 HIS 8 HA 0.02 0.14 0.91 -0.75 4.63 4.95 1i4fC1 HIS 8 HB2 0.00 -0.02 0.04 -0.04 3.26 3.24 1i4fC1 HIS 8 HB3 0.01 0.07 -0.04 -0.04 3.20 3.20 1i4fC1 HIS 8 HD2 0.06 0.06 -0.10 -0.04 6.97 6.95 1i4fC1 HIS 8 HE1 0.03 -0.03 -0.06 -0.04 7.75 7.65 1i4fC1 THR 9 H 0.07 0.16 0.13 -0.55 8.28 8.09 1i4fC1 THR 9 HA 0.03 0.15 0.61 -0.75 4.39 4.43 1i4fC1 THR 9 HB 0.02 -0.04 0.04 -0.04 4.32 4.30 1i4fC1 THR 9 HG23 0.01 0.02 -0.07 -0.04 1.22 1.14 1i4fC1 VAL 10 H 0.02 0.14 0.07 -0.55 8.24 7.92 1i4fC1 VAL 10 HA 0.02 0.16 0.27 -0.75 4.13 3.82 1i4fC1 VAL 10 HB 0.01 0.03 0.07 -0.04 2.12 2.19 1i4fC1 VAL 10 HG13 0.01 0.01 0.03 -0.04 0.97 0.98 1i4fC1 VAL 10 HG23 0.01 0.00 0.06 -0.04 0.95 0.97