============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TYR 3 0.840 -4.866 -2.802 4.184 -99.200 -91.000 TRP 4 1.040 -1.253 -2.456 5.050 -99.200 -91.000 TRP6 4 1.020 -0.033 -1.793 6.997 -99.200 -91.000 HIS 7 0.900 -5.166 1.893 2.638 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cb3A32 ILE 1 H -0.24 0.00 0.05 -0.55 8.25 7.51 1cb3A32 ILE 1 HA -0.66 -0.03 0.20 -0.75 4.18 2.93 1cb3A32 ILE 1 HB -0.31 0.04 0.07 -0.04 1.89 1.66 1cb3A32 ILE 1 HG12 -0.68 0.04 -0.02 -0.04 1.49 0.79 1cb3A32 ILE 1 HG13 -2.26 -0.04 0.01 -0.04 1.21 -1.13 1cb3A32 ILE 1 HG23 -0.13 -0.02 -0.25 -0.04 0.93 0.49 1cb3A32 ILE 1 HD13 -0.74 0.02 0.02 -0.04 0.88 0.14 1cb3A32 ASP 2 H -0.07 0.15 0.01 -0.55 8.40 7.94 1cb3A32 ASP 2 HA 0.05 0.06 0.37 -0.75 4.63 4.35 1cb3A32 ASP 2 HB2 0.25 0.14 0.15 -0.04 2.71 3.21 1cb3A32 ASP 2 HB3 0.14 0.03 0.05 -0.04 2.70 2.88 1cb3A32 TYR 3 H 0.30 0.69 0.47 -0.55 8.29 9.20 1cb3A32 TYR 3 HA 0.23 0.12 0.50 -0.75 4.56 4.66 1cb3A32 TYR 3 HB2 0.17 0.03 0.00 -0.04 3.06 3.22 1cb3A32 TYR 3 HB3 0.09 0.02 0.12 -0.04 2.98 3.18 1cb3A32 TYR 3 HD2 -0.79 0.03 0.03 -0.04 7.15 6.38 1cb3A32 TYR 3 HE2 -0.45 0.00 0.05 -0.04 6.85 6.41 1cb3A32 TRP 4 H -1.55 0.21 -0.11 -0.55 7.97 5.97 1cb3A32 TRP 4 HA -0.49 0.01 0.24 -0.75 4.62 3.62 1cb3A32 TRP 4 HB2 -0.37 -0.12 -0.17 -0.04 3.23 2.53 1cb3A32 TRP 4 HB3 -0.22 0.07 -0.12 -0.04 3.23 2.93 1cb3A32 TRP 4 HD1 -1.91 0.14 0.09 -0.04 7.22 5.50 1cb3A32 TRP 4 HE1 -0.07 0.05 0.06 -0.04 10.20 10.20 1cb3A32 TRP 4 HE3 -0.10 0.01 -0.04 -0.04 7.59 7.42 1cb3A32 TRP 4 HZ2 0.03 0.02 0.02 -0.04 7.44 7.47 1cb3A32 TRP 4 HZ3 -0.03 0.01 -0.00 -0.04 7.13 7.07 1cb3A32 TRP 4 HH2 -0.01 0.02 0.01 -0.04 7.19 7.17 1cb3A32 LEU 5 H 0.14 -0.01 -0.64 -0.55 8.37 7.32 1cb3A32 LEU 5 HA 0.12 -0.02 0.29 -0.75 4.35 3.98 1cb3A32 LEU 5 HB2 0.07 -0.09 0.04 -0.04 1.64 1.62 1cb3A32 LEU 5 HB3 0.12 0.19 0.03 -0.04 1.64 1.94 1cb3A32 LEU 5 HG 0.09 0.07 -0.40 -0.04 1.64 1.36 1cb3A32 LEU 5 HD13 0.05 -0.02 0.00 -0.04 0.93 0.92 1cb3A32 LEU 5 HD23 0.06 -0.01 -0.01 -0.04 0.89 0.89 1cb3A32 ALA 6 H 0.36 0.76 -0.18 -0.55 8.40 8.79 1cb3A32 ALA 6 HA 0.02 0.10 0.61 -0.75 4.34 4.32 1cb3A32 ALA 6 HB3 -0.07 -0.02 0.12 -0.04 1.41 1.40 1cb3A32 HIS 7 H 0.31 0.76 -0.48 -0.55 8.41 8.45 1cb3A32 HIS 7 HA -0.00 0.13 0.83 -0.75 4.63 4.83 1cb3A32 HIS 7 HB2 -0.08 -0.04 0.13 -0.04 3.26 3.23 1cb3A32 HIS 7 HB3 -0.06 -0.06 0.13 -0.04 3.20 3.16 1cb3A32 HIS 7 HD2 -0.02 -0.01 -0.07 -0.04 6.97 6.82 1cb3A32 HIS 7 HE1 0.24 -0.04 -0.17 -0.04 7.75 7.74 1cb3A32 LYS 8 H 0.08 0.01 0.11 -0.55 8.42 8.06 1cb3A32 LYS 8 HA 0.04 -0.03 0.34 -0.75 4.32 3.92 1cb3A32 LYS 8 HB2 0.08 0.36 -0.01 -0.04 1.87 2.26 1cb3A32 LYS 8 HB3 0.09 -0.09 0.07 -0.04 1.79 1.82 1cb3A32 LYS 8 HG2 0.19 -0.07 -0.09 -0.04 1.46 1.45 1cb3A32 LYS 8 HG3 0.15 -0.08 -0.61 -0.04 1.46 0.88 1cb3A32 LYS 8 HD2 0.14 0.18 -0.25 -0.04 1.69 1.72 1cb3A32 LYS 8 HD3 0.12 -0.00 -0.13 -0.04 1.68 1.63 1cb3A32 LYS 8 HE2 0.41 -0.05 -0.14 -0.04 2.99 3.17 1cb3A32 LYS 8 HE3 0.26 -0.13 -0.46 -0.04 2.99 2.61 1cb3A32 ALA 9 H 0.04 0.09 0.08 -0.55 8.40 8.07 1cb3A32 ALA 9 HA 0.02 -0.00 0.32 -0.75 4.34 3.92 1cb3A32 ALA 9 HB3 0.02 0.00 0.17 -0.04 1.41 1.56 1cb3A32 LEU 10 H 0.01 0.34 0.33 -0.55 8.37 8.51 1cb3A32 LEU 10 HA 0.01 0.15 0.88 -0.75 4.35 4.64 1cb3A32 LEU 10 HB2 0.02 0.35 -0.14 -0.04 1.64 1.84 1cb3A32 LEU 10 HB3 -0.00 -0.11 0.02 -0.04 1.64 1.50 1cb3A32 LEU 10 HG 0.02 0.03 -0.04 -0.04 1.64 1.61 1cb3A32 LEU 10 HD13 0.01 -0.01 -0.03 -0.04 0.93 0.85 1cb3A32 LEU 10 HD23 0.03 -0.02 -0.18 -0.04 0.89 0.68 1cb3A32 ALA 11 H -0.01 0.11 0.06 -0.55 8.40 8.02 1cb3A32 ALA 11 HA -0.01 0.03 0.20 -0.75 4.34 3.80 1cb3A32 ALA 11 HB3 -0.00 -0.01 -0.21 -0.04 1.41 1.15