============================================================================= 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 -4.312 -2.044 4.530 -99.200 -91.000 TRP 4 1.040 -0.619 -2.130 4.943 -99.200 -91.000 TRP6 4 1.020 0.942 -1.495 6.638 -99.200 -91.000 HIS 7 0.900 -5.997 1.829 2.176 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cb3A25 ILE 1 H -0.24 0.00 0.05 -0.55 8.25 7.51 1cb3A25 ILE 1 HA -0.56 -0.01 0.21 -0.75 4.18 3.06 1cb3A25 ILE 1 HB -0.32 0.03 0.09 -0.04 1.89 1.65 1cb3A25 ILE 1 HG12 -2.48 -0.02 0.02 -0.04 1.49 -1.03 1cb3A25 ILE 1 HG13 -0.94 0.05 0.03 -0.04 1.21 0.31 1cb3A25 ILE 1 HG23 -0.16 -0.03 -0.23 -0.04 0.93 0.47 1cb3A25 ILE 1 HD13 -0.51 0.01 -0.02 -0.04 0.88 0.32 1cb3A25 ASP 2 H -0.10 0.14 0.02 -0.55 8.40 7.92 1cb3A25 ASP 2 HA 0.02 0.05 0.38 -0.75 4.63 4.32 1cb3A25 ASP 2 HB2 0.08 -0.02 -0.45 -0.04 2.71 2.28 1cb3A25 ASP 2 HB3 0.18 0.02 0.27 -0.04 2.70 3.12 1cb3A25 TYR 3 H 0.20 0.77 0.46 -0.55 8.29 9.17 1cb3A25 TYR 3 HA -0.01 0.09 0.50 -0.75 4.56 4.38 1cb3A25 TYR 3 HB2 -1.39 0.03 0.01 -0.04 3.06 1.68 1cb3A25 TYR 3 HB3 -0.19 0.03 0.14 -0.04 2.98 2.91 1cb3A25 TYR 3 HD2 -0.56 0.05 0.00 -0.04 7.15 6.60 1cb3A25 TYR 3 HE2 -0.29 0.04 0.06 -0.04 6.85 6.62 1cb3A25 TRP 4 H -1.54 0.22 -0.13 -0.55 7.97 5.98 1cb3A25 TRP 4 HA -0.26 0.16 0.25 -0.75 4.62 4.02 1cb3A25 TRP 4 HB2 -0.38 -0.15 -0.14 -0.04 3.23 2.52 1cb3A25 TRP 4 HB3 -0.21 0.07 -0.11 -0.04 3.23 2.94 1cb3A25 TRP 4 HD1 -1.90 0.07 0.09 -0.04 7.22 5.44 1cb3A25 TRP 4 HE1 -0.00 0.04 0.06 -0.04 10.20 10.26 1cb3A25 TRP 4 HE3 -0.08 -0.00 -0.03 -0.04 7.59 7.43 1cb3A25 TRP 4 HZ2 0.05 0.01 0.02 -0.04 7.44 7.48 1cb3A25 TRP 4 HZ3 -0.01 0.00 -0.00 -0.04 7.13 7.08 1cb3A25 TRP 4 HH2 0.01 0.01 0.01 -0.04 7.19 7.18 1cb3A25 LEU 5 H 0.09 0.01 -0.68 -0.55 8.37 7.25 1cb3A25 LEU 5 HA 0.10 -0.02 0.30 -0.75 4.35 3.97 1cb3A25 LEU 5 HB2 0.05 -0.06 0.04 -0.04 1.64 1.63 1cb3A25 LEU 5 HB3 0.09 0.17 0.05 -0.04 1.64 1.91 1cb3A25 LEU 5 HG 0.09 0.06 -0.38 -0.04 1.64 1.37 1cb3A25 LEU 5 HD13 0.05 -0.02 -0.00 -0.04 0.93 0.92 1cb3A25 LEU 5 HD23 0.05 0.00 0.00 -0.04 0.89 0.91 1cb3A25 ALA 6 H 0.29 0.61 -0.02 -0.55 8.40 8.73 1cb3A25 ALA 6 HA 0.09 0.06 0.63 -0.75 4.34 4.37 1cb3A25 ALA 6 HB3 0.13 -0.01 0.07 -0.04 1.41 1.56 1cb3A25 HIS 7 H 0.38 0.50 -0.59 -0.55 8.41 8.15 1cb3A25 HIS 7 HA 0.02 0.15 0.85 -0.75 4.63 4.89 1cb3A25 HIS 7 HB2 0.08 -0.10 0.01 -0.04 3.26 3.22 1cb3A25 HIS 7 HB3 0.01 0.09 0.08 -0.04 3.20 3.34 1cb3A25 HIS 7 HD2 -0.04 0.04 -0.06 -0.04 6.97 6.87 1cb3A25 HIS 7 HE1 0.13 0.00 -0.04 -0.04 7.75 7.80 1cb3A25 LYS 8 H 0.06 0.12 -0.28 -0.55 8.42 7.77 1cb3A25 LYS 8 HA 0.03 0.24 0.77 -0.75 4.32 4.60 1cb3A25 LYS 8 HB2 0.05 -0.05 0.11 -0.04 1.87 1.94 1cb3A25 LYS 8 HB3 0.06 -0.07 0.18 -0.04 1.79 1.91 1cb3A25 LYS 8 HG2 0.11 0.12 -0.20 -0.04 1.46 1.45 1cb3A25 LYS 8 HG3 0.08 0.02 0.03 -0.04 1.46 1.55 1cb3A25 LYS 8 HD2 0.13 0.05 -0.18 -0.04 1.69 1.65 1cb3A25 LYS 8 HD3 0.19 -0.11 -0.43 -0.04 1.68 1.29 1cb3A25 LYS 8 HE2 0.10 -0.00 -0.03 -0.04 2.99 3.01 1cb3A25 LYS 8 HE3 0.10 -0.05 0.02 -0.04 2.99 3.01 1cb3A25 ALA 9 H 0.03 0.17 0.11 -0.55 8.40 8.16 1cb3A25 ALA 9 HA 0.01 0.07 0.28 -0.75 4.34 3.94 1cb3A25 ALA 9 HB3 0.01 0.01 0.07 -0.04 1.41 1.46 1cb3A25 LEU 10 H 0.01 -0.11 -0.80 -0.55 8.37 6.92 1cb3A25 LEU 10 HA -0.01 0.04 0.36 -0.75 4.35 3.99 1cb3A25 LEU 10 HB2 -0.00 -0.03 0.03 -0.04 1.64 1.60 1cb3A25 LEU 10 HB3 -0.01 -0.09 0.02 -0.04 1.64 1.52 1cb3A25 LEU 10 HG -0.03 0.07 -0.35 -0.04 1.64 1.28 1cb3A25 LEU 10 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.88 1cb3A25 LEU 10 HD23 -0.03 0.03 0.01 -0.04 0.89 0.85 1cb3A25 ALA 11 H -0.01 0.10 -0.19 -0.55 8.40 7.75 1cb3A25 ALA 11 HA -0.03 0.19 0.52 -0.75 4.34 4.27 1cb3A25 ALA 11 HB3 -0.07 0.02 -0.05 -0.04 1.41 1.27