============================================================================= 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. PHE 1 1.000 2.554 13.038 -18.831 -99.200 -91.000 HIS 7 0.900 4.065 26.189 -8.288 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i1fC1 PHE 1 HA -0.00 -0.11 0.22 -0.75 4.62 3.97 1i1fC1 PHE 1 HB2 -0.00 -0.04 0.05 -0.04 3.15 3.12 1i1fC1 PHE 1 HB3 0.00 -0.02 0.08 -0.04 3.06 3.08 1i1fC1 PHE 1 HD2 -0.00 -0.03 -0.06 -0.04 7.28 7.15 1i1fC1 PHE 1 HE2 -0.00 -0.02 -0.01 -0.04 7.38 7.30 1i1fC1 PHE 1 HZ -0.00 -0.02 -0.01 -0.04 7.32 7.24 1i1fC1 LEU 2 H -0.24 0.03 0.07 -0.55 8.37 7.69 1i1fC1 LEU 2 HA -0.06 0.05 0.49 -0.75 4.35 4.08 1i1fC1 LEU 2 HB2 -0.21 -0.04 0.08 -0.04 1.64 1.43 1i1fC1 LEU 2 HB3 -0.12 0.12 0.01 -0.04 1.64 1.61 1i1fC1 LEU 2 HG -0.07 -0.01 0.04 -0.04 1.64 1.56 1i1fC1 LEU 2 HD13 -0.07 -0.00 0.01 -0.04 0.93 0.83 1i1fC1 LEU 2 HD23 -0.03 0.01 0.03 -0.04 0.89 0.85 1i1fC1 LYS 3 H -0.04 0.07 0.18 -0.55 8.42 8.07 1i1fC1 LYS 3 HA -0.01 0.17 0.68 -0.75 4.32 4.42 1i1fC1 LYS 3 HB2 0.03 0.02 0.08 -0.04 1.87 1.95 1i1fC1 LYS 3 HB3 -0.00 -0.06 0.08 -0.04 1.79 1.77 1i1fC1 LYS 3 HG2 -0.00 0.03 -0.48 -0.04 1.46 0.96 1i1fC1 LYS 3 HG3 0.02 -0.06 0.04 -0.04 1.46 1.41 1i1fC1 LYS 3 HD2 0.03 -0.02 -0.01 -0.04 1.69 1.65 1i1fC1 LYS 3 HD3 0.02 -0.06 -0.03 -0.04 1.68 1.58 1i1fC1 LYS 3 HE2 0.04 0.18 -0.02 -0.04 2.99 3.15 1i1fC1 LYS 3 HE3 0.04 0.05 -0.09 -0.04 2.99 2.94 1i1fC1 GLU 4 H -0.01 0.30 0.18 -0.55 8.60 8.53 1i1fC1 GLU 4 HA -0.05 0.02 0.53 -0.75 4.29 4.03 1i1fC1 GLU 4 HB2 -0.08 0.07 -0.24 -0.04 2.09 1.79 1i1fC1 GLU 4 HB3 -0.04 0.01 -0.02 -0.04 1.99 1.90 1i1fC1 GLU 4 HG2 -0.04 0.05 -0.09 -0.04 2.34 2.21 1i1fC1 GLU 4 HG3 -0.06 -0.04 0.04 -0.04 2.34 2.24 1i1fC1 PRO 5 HA -0.08 0.06 0.35 -0.51 4.44 4.25 1i1fC1 PRO 5 HB2 -0.33 0.04 -0.14 -0.04 2.28 1.81 1i1fC1 PRO 5 HB3 -0.14 0.02 0.09 -0.04 2.02 1.96 1i1fC1 PRO 5 HG2 -0.08 0.02 0.02 -0.04 2.03 1.95 1i1fC1 PRO 5 HG3 -0.05 0.03 0.06 -0.04 2.03 2.02 1i1fC1 PRO 5 HD2 0.01 0.08 0.38 -0.04 3.68 4.11 1i1fC1 PRO 5 HD3 -0.01 0.10 0.11 -0.04 3.65 3.82 1i1fC1 VAL 6 H -0.14 0.20 0.11 -0.55 8.24 7.86 1i1fC1 VAL 6 HA -0.03 0.17 0.82 -0.75 4.13 4.33 1i1fC1 VAL 6 HB -0.06 -0.04 0.12 -0.04 2.12 2.10 1i1fC1 VAL 6 HG13 -0.01 0.00 -0.16 -0.04 0.97 0.76 1i1fC1 VAL 6 HG23 -0.03 -0.00 -0.16 -0.04 0.95 0.71 1i1fC1 HIS 7 H 0.13 0.18 0.10 -0.55 8.41 8.27 1i1fC1 HIS 7 HA -0.00 0.11 0.83 -0.75 4.63 4.81 1i1fC1 HIS 7 HB2 -0.00 -0.01 0.07 -0.04 3.26 3.29 1i1fC1 HIS 7 HB3 -0.00 0.10 0.04 -0.04 3.20 3.29 1i1fC1 HIS 7 HD2 -0.00 0.01 -0.02 -0.04 6.97 6.91 1i1fC1 HIS 7 HE1 0.00 0.03 -0.07 -0.04 7.75 7.67 1i1fC1 GLY 8 H 0.07 0.08 0.16 -0.55 8.43 8.20 1i1fC1 GLY 8 HA2 0.03 0.05 0.42 -0.51 4.01 4.00 1i1fC1 GLY 8 HA3 0.03 0.04 0.31 -0.51 4.01 3.87 1i1fC1 VAL 9 H 0.02 0.05 0.06 -0.55 8.24 7.82 1i1fC1 VAL 9 HA 0.02 0.20 0.34 -0.75 4.13 3.93 1i1fC1 VAL 9 HB 0.01 0.03 0.07 -0.04 2.12 2.19 1i1fC1 VAL 9 HG13 0.01 0.01 0.02 -0.04 0.97 0.97 1i1fC1 VAL 9 HG23 0.01 0.00 0.06 -0.04 0.95 0.98