============================================================================= 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 8.528 -8.886 4.603 -99.200 -91.000 TYR 8 0.840 13.071 4.031 -3.367 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 4thnI1 ARG 2 HA 0.00 -0.00 0.00 -0.75 4.34 3.59 4thnI1 ARG 2 HB2 0.00 0.00 0.00 -0.04 1.90 1.87 4thnI1 ARG 2 HB3 0.00 -0.00 0.00 -0.04 1.80 1.76 4thnI1 ARG 2 HG2 0.00 0.00 0.00 -0.04 1.67 1.64 4thnI1 ARG 2 HG3 0.00 0.00 0.00 -0.04 1.67 1.63 4thnI1 ARG 2 HD2 0.00 -0.00 0.00 -0.04 3.22 3.18 4thnI1 ARG 2 HD3 0.00 -0.00 0.00 -0.04 3.22 3.18 4thnI1 ASP 16 HA 0.04 -0.02 0.12 -0.75 4.63 4.01 4thnI1 ASP 16 HB2 -0.04 -0.02 0.09 -0.04 2.71 2.70 4thnI1 ASP 16 HB3 -0.01 -0.02 0.05 -0.04 2.70 2.68 4thnI1 TYR 17 H 0.37 0.17 0.08 -0.55 8.29 8.35 4thnI1 TYR 17 HA -0.01 0.08 0.79 -0.75 4.56 4.66 4thnI1 TYR 17 HB2 -0.01 -0.02 0.07 -0.04 3.06 3.07 4thnI1 TYR 17 HB3 -0.01 0.06 0.06 -0.04 2.98 3.05 4thnI1 TYR 17 HD2 -0.01 0.04 0.03 -0.04 7.15 7.16 4thnI1 TYR 17 HE2 -0.01 -0.00 -0.01 -0.04 6.85 6.79 4thnI1 GLU 18 H 0.05 0.08 0.18 -0.55 8.60 8.35 4thnI1 GLU 18 HA 0.03 0.00 0.44 -0.75 4.29 4.02 4thnI1 GLU 18 HB2 0.01 -0.01 0.13 -0.04 2.09 2.18 4thnI1 GLU 18 HB3 0.03 -0.04 0.15 -0.04 1.99 2.09 4thnI1 GLU 18 HG2 0.02 0.13 -0.17 -0.04 2.34 2.28 4thnI1 GLU 18 HG3 0.02 -0.06 0.04 -0.04 2.34 2.30 4thnI1 GLU 19 H 0.03 0.04 0.14 -0.55 8.60 8.27 4thnI1 GLU 19 HA 0.04 0.15 0.54 -0.75 4.29 4.26 4thnI1 GLU 19 HB2 0.03 0.02 0.13 -0.04 2.09 2.22 4thnI1 GLU 19 HB3 0.03 -0.03 0.12 -0.04 1.99 2.06 4thnI1 GLU 19 HG2 0.03 -0.06 -0.32 -0.04 2.34 1.95 4thnI1 GLU 19 HG3 0.03 0.18 -0.38 -0.04 2.34 2.13 4thnI1 ILE 20 H 0.03 0.16 0.20 -0.55 8.25 8.09 4thnI1 ILE 20 HA 0.01 0.17 0.75 -0.75 4.18 4.36 4thnI1 ILE 20 HB 0.01 -0.06 0.17 -0.04 1.89 1.97 4thnI1 ILE 20 HG12 -0.05 0.04 -0.00 -0.04 1.49 1.44 4thnI1 ILE 20 HG13 -0.00 0.05 -0.07 -0.04 1.21 1.14 4thnI1 ILE 20 HG23 0.02 -0.01 -0.18 -0.04 0.93 0.71 4thnI1 ILE 20 HD13 -0.06 -0.01 -0.01 -0.04 0.88 0.76 4thnI1 PRO 21 HA 0.08 0.12 0.33 -0.51 4.44 4.46 4thnI1 PRO 21 HB2 0.24 0.06 0.08 -0.04 2.28 2.62 4thnI1 PRO 21 HB3 0.09 0.02 0.05 -0.04 2.02 2.14 4thnI1 PRO 21 HG2 0.18 0.03 0.08 -0.04 2.03 2.28 4thnI1 PRO 21 HG3 0.09 0.03 0.02 -0.04 2.03 2.12 4thnI1 PRO 21 HD2 0.03 0.12 0.26 -0.04 3.68 4.04 4thnI1 PRO 21 HD3 0.05 0.27 -0.11 -0.04 3.65 3.82 4thnI1 TYR 24 HA -0.00 -0.04 0.14 -0.75 4.56 3.90 4thnI1 TYR 24 HB2 -0.00 0.02 -0.25 -0.04 3.06 2.79 4thnI1 TYR 24 HB3 -0.00 -0.05 -0.00 -0.04 2.98 2.89 4thnI1 TYR 24 HD2 0.00 0.27 0.31 -0.04 7.15 7.69 4thnI1 TYR 24 HE2 0.00 -0.03 0.03 -0.04 6.85 6.81