============================================================================= 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 10.127 19.321 61.285 -99.200 -91.000 PHE 9 1.000 6.014 15.760 44.124 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1t2vI1 GLY 1 HA2 0.03 -0.15 0.25 -0.51 4.01 3.63 1t2vI1 GLY 1 HA3 0.04 0.03 0.17 -0.51 4.01 3.74 1t2vI1 ALA 2 H 0.04 0.04 0.12 -0.55 8.40 8.05 1t2vI1 ALA 2 HA 0.07 0.15 0.61 -0.75 4.34 4.41 1t2vI1 ALA 2 HB3 0.03 -0.02 0.08 -0.04 1.41 1.46 1t2vI1 ALA 3 H 0.06 0.01 -0.00 -0.55 8.40 7.91 1t2vI1 ALA 3 HA -0.02 0.19 0.81 -0.75 4.34 4.56 1t2vI1 ALA 3 HB3 -0.01 -0.01 0.01 -0.04 1.41 1.36 1t2vI1 TYR 4 H -0.27 0.22 0.11 -0.55 8.29 7.80 1t2vI1 TYR 4 HA -0.01 0.07 0.62 -0.75 4.56 4.49 1t2vI1 TYR 4 HB2 -0.01 0.05 -0.09 -0.04 3.06 2.98 1t2vI1 TYR 4 HB3 -0.00 0.15 -0.20 -0.04 2.98 2.88 1t2vI1 TYR 4 HD2 -0.01 0.06 -0.38 -0.04 7.15 6.78 1t2vI1 TYR 4 HE2 -0.01 0.01 -0.04 -0.04 6.85 6.78 1t2vI1 ASP 5 H 0.08 0.15 0.10 -0.55 8.40 8.19 1t2vI1 ASP 5 HA -0.03 0.05 0.69 -0.75 4.63 4.59 1t2vI1 ASP 5 HB2 0.03 -0.02 0.17 -0.04 2.71 2.85 1t2vI1 ASP 5 HB3 0.01 0.14 0.02 -0.04 2.70 2.82 1t2vI1 ILE 6 H -0.02 0.10 0.11 -0.55 8.25 7.90 1t2vI1 ILE 6 HA 0.09 0.17 0.49 -0.75 4.18 4.18 1t2vI1 ILE 6 HB -0.01 0.02 0.04 -0.04 1.89 1.90 1t2vI1 ILE 6 HG12 -0.00 0.05 0.01 -0.04 1.49 1.51 1t2vI1 ILE 6 HG13 -0.05 -0.05 0.15 -0.04 1.21 1.22 1t2vI1 ILE 6 HG23 0.06 0.01 0.02 -0.04 0.93 0.98 1t2vI1 ILE 6 HD13 -0.04 -0.00 0.02 -0.04 0.88 0.81 1t2vI1 GLN 8 HA -0.20 -0.12 0.12 -0.75 4.36 3.41 1t2vI1 GLN 8 HB2 -0.25 -0.04 0.08 -0.04 2.15 1.89 1t2vI1 GLN 8 HB3 -0.78 0.10 -0.09 -0.04 2.02 1.20 1t2vI1 GLN 8 HG2 -0.11 0.02 0.18 -0.04 2.40 2.44 1t2vI1 GLN 8 HG3 -0.06 -0.02 0.07 -0.04 2.39 2.33 1t2vI1 GLN 8 HE21 -0.04 -0.02 0.02 -0.04 6.97 6.89 1t2vI1 GLN 8 HE22 -0.04 -0.01 0.04 -0.04 7.69 7.64 1t2vI1 VAL 9 H -0.25 0.07 0.09 -0.55 8.24 7.60 1t2vI1 VAL 9 HA -0.17 0.15 0.80 -0.75 4.13 4.16 1t2vI1 VAL 9 HB -0.11 -0.02 -0.01 -0.04 2.12 1.94 1t2vI1 VAL 9 HG13 -0.03 -0.01 -0.04 -0.04 0.97 0.86 1t2vI1 VAL 9 HG23 -0.07 0.01 -0.01 -0.04 0.95 0.83 1t2vI1 PHE 10 H 0.05 0.16 0.01 -0.55 8.34 8.01 1t2vI1 PHE 10 HA 0.00 0.21 0.87 -0.75 4.62 4.95 1t2vI1 PHE 10 HB2 0.00 -0.03 0.16 -0.04 3.15 3.24 1t2vI1 PHE 10 HB3 0.00 0.04 0.06 -0.04 3.06 3.12 1t2vI1 PHE 10 HD2 0.00 -0.01 -0.04 -0.04 7.28 7.19 1t2vI1 PHE 10 HE2 0.00 -0.00 -0.05 -0.04 7.38 7.28 1t2vI1 PHE 10 HZ 0.00 -0.02 -0.05 -0.04 7.32 7.21 1t2vI1 PRO 11 HA 0.05 0.17 0.42 -0.51 4.44 4.57 1t2vI1 PRO 11 HB2 0.02 0.03 0.05 -0.04 2.28 2.34 1t2vI1 PRO 11 HB3 0.02 0.03 0.01 -0.04 2.02 2.04 1t2vI1 PRO 11 HG2 -0.01 0.05 -0.01 -0.04 2.03 2.02 1t2vI1 PRO 11 HG3 -0.01 0.00 -0.11 -0.04 2.03 1.87 1t2vI1 PRO 11 HD2 0.04 0.11 0.05 -0.04 3.68 3.84 1t2vI1 PRO 11 HD3 -0.04 0.31 -0.37 -0.04 3.65 3.52