============================================================================= 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 1 0.840 -2.913 -7.224 -49.476 -99.200 -91.000 HIS 6 0.900 1.120 -20.396 -49.306 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3fqrC1 TYR 1 HA -0.00 -0.11 0.23 -0.75 4.56 3.93 3fqrC1 TYR 1 HB2 -0.00 -0.04 0.06 -0.04 3.06 3.04 3fqrC1 TYR 1 HB3 -0.00 -0.02 0.07 -0.04 2.98 2.99 3fqrC1 TYR 1 HD2 -0.00 -0.02 -0.07 -0.04 7.15 7.01 3fqrC1 TYR 1 HE2 0.00 -0.02 -0.01 -0.04 6.85 6.78 3fqrC1 LEU 2 H -0.23 0.03 0.10 -0.55 8.37 7.72 3fqrC1 LEU 2 HA -0.05 0.03 0.40 -0.75 4.35 3.99 3fqrC1 LEU 2 HB2 -0.18 -0.03 0.11 -0.04 1.64 1.49 3fqrC1 LEU 2 HB3 -0.10 0.13 0.05 -0.04 1.64 1.67 3fqrC1 LEU 2 HG -0.07 -0.02 0.05 -0.04 1.64 1.57 3fqrC1 LEU 2 HD13 -0.07 -0.00 0.03 -0.04 0.93 0.85 3fqrC1 LEU 2 HD23 -0.04 0.00 0.03 -0.04 0.89 0.84 3fqrC1 ASP 3 H -0.04 0.06 0.11 -0.55 8.40 7.99 3fqrC1 ASP 3 HA 0.01 0.14 0.44 -0.75 4.63 4.47 3fqrC1 ASP 3 HB2 -0.01 0.01 0.09 -0.04 2.71 2.75 3fqrC1 ASP 3 HB3 -0.05 -0.05 -0.02 -0.04 2.70 2.54 3fqrC1 GLY 5 HA2 0.01 -0.00 0.20 -0.51 4.01 3.70 3fqrC1 GLY 5 HA3 -0.01 -0.02 0.27 -0.51 4.01 3.73 3fqrC1 ILE 6 H -0.36 0.31 0.07 -0.55 8.25 7.72 3fqrC1 ILE 6 HA -0.14 0.03 0.46 -0.75 4.18 3.78 3fqrC1 ILE 6 HB -0.18 0.04 0.20 -0.04 1.89 1.91 3fqrC1 ILE 6 HG12 -0.12 0.09 -0.20 -0.04 1.49 1.23 3fqrC1 ILE 6 HG13 -0.08 -0.01 -0.01 -0.04 1.21 1.07 3fqrC1 ILE 6 HG23 -0.07 -0.01 -0.01 -0.04 0.93 0.80 3fqrC1 ILE 6 HD13 -0.06 -0.00 -0.14 -0.04 0.88 0.63 3fqrC1 HIS 7 H -0.04 0.28 0.28 -0.55 8.41 8.38 3fqrC1 HIS 7 HA -0.00 0.22 0.86 -0.75 4.63 4.95 3fqrC1 HIS 7 HB2 -0.00 0.03 -0.07 -0.04 3.26 3.18 3fqrC1 HIS 7 HB3 -0.00 -0.02 0.04 -0.04 3.20 3.17 3fqrC1 HIS 7 HD2 -0.00 0.03 -0.13 -0.04 6.97 6.82 3fqrC1 HIS 7 HE1 -0.01 0.00 -0.07 -0.04 7.75 7.62 3fqrC1 SER 8 H 0.03 0.03 0.15 -0.55 8.46 8.12 3fqrC1 SER 8 HA 0.04 0.00 0.69 -0.75 4.49 4.46 3fqrC1 SER 8 HB2 0.03 0.00 0.16 -0.04 3.95 4.09 3fqrC1 SER 8 HB3 0.01 0.00 0.13 -0.04 3.93 4.03 3fqrC1 GLY 9 H 0.02 0.16 0.20 -0.55 8.43 8.27 3fqrC1 GLY 9 HA2 0.01 0.04 0.38 -0.51 4.01 3.94 3fqrC1 GLY 9 HA3 0.01 0.07 0.30 -0.51 4.01 3.88 3fqrC1 ALA 10 H 0.01 0.07 0.06 -0.55 8.40 7.99 3fqrC1 ALA 10 HA 0.00 0.14 0.32 -0.75 4.34 4.06 3fqrC1 ALA 10 HB3 0.00 0.02 0.08 -0.04 1.41 1.47