============================================================================= 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 -4.292 -2.107 4.528 -99.200 -91.000 TRP 4 1.040 -0.594 -2.180 4.904 -99.200 -91.000 TRP6 4 1.020 0.982 -1.554 6.588 -99.200 -91.000 HIS 7 0.900 -5.928 1.814 2.215 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cb3A11 ILE 1 H -0.24 0.00 0.05 -0.55 8.25 7.51 1cb3A11 ILE 1 HA -0.56 -0.02 0.20 -0.75 4.18 3.04 1cb3A11 ILE 1 HB -0.32 0.03 0.09 -0.04 1.89 1.65 1cb3A11 ILE 1 HG12 -2.47 -0.03 0.01 -0.04 1.49 -1.04 1cb3A11 ILE 1 HG13 -0.92 0.05 0.03 -0.04 1.21 0.33 1cb3A11 ILE 1 HG23 -0.17 -0.02 -0.22 -0.04 0.93 0.47 1cb3A11 ILE 1 HD13 -0.51 0.01 -0.02 -0.04 0.88 0.32 1cb3A11 ASP 2 H -0.10 0.15 0.02 -0.55 8.40 7.92 1cb3A11 ASP 2 HA 0.02 0.05 0.38 -0.75 4.63 4.33 1cb3A11 ASP 2 HB2 0.06 -0.01 -0.21 -0.04 2.71 2.52 1cb3A11 ASP 2 HB3 0.19 0.12 0.23 -0.04 2.70 3.20 1cb3A11 TYR 3 H 0.21 0.77 0.45 -0.55 8.29 9.17 1cb3A11 TYR 3 HA -0.01 0.11 0.49 -0.75 4.56 4.40 1cb3A11 TYR 3 HB2 -1.34 0.03 0.00 -0.04 3.06 1.71 1cb3A11 TYR 3 HB3 -0.18 0.03 0.13 -0.04 2.98 2.91 1cb3A11 TYR 3 HD2 -0.58 0.05 -0.01 -0.04 7.15 6.58 1cb3A11 TYR 3 HE2 -0.29 0.03 0.03 -0.04 6.85 6.58 1cb3A11 TRP 4 H -1.60 0.23 -0.13 -0.55 7.97 5.92 1cb3A11 TRP 4 HA -0.26 0.10 0.20 -0.75 4.62 3.90 1cb3A11 TRP 4 HB2 -0.38 -0.13 -0.14 -0.04 3.23 2.54 1cb3A11 TRP 4 HB3 -0.21 0.07 -0.10 -0.04 3.23 2.96 1cb3A11 TRP 4 HD1 -1.91 0.08 0.08 -0.04 7.22 5.43 1cb3A11 TRP 4 HE1 -0.00 0.05 0.05 -0.04 10.20 10.26 1cb3A11 TRP 4 HE3 -0.08 -0.01 -0.04 -0.04 7.59 7.42 1cb3A11 TRP 4 HZ2 0.05 0.02 0.01 -0.04 7.44 7.47 1cb3A11 TRP 4 HZ3 -0.01 0.01 -0.01 -0.04 7.13 7.08 1cb3A11 TRP 4 HH2 0.01 0.02 -0.00 -0.04 7.19 7.17 1cb3A11 LEU 5 H 0.09 0.02 -0.62 -0.55 8.37 7.32 1cb3A11 LEU 5 HA 0.10 -0.01 0.33 -0.75 4.35 4.01 1cb3A11 LEU 5 HB2 0.05 -0.06 0.06 -0.04 1.64 1.64 1cb3A11 LEU 5 HB3 0.09 0.17 0.06 -0.04 1.64 1.92 1cb3A11 LEU 5 HG 0.09 0.07 -0.37 -0.04 1.64 1.39 1cb3A11 LEU 5 HD13 0.05 -0.01 -0.00 -0.04 0.93 0.92 1cb3A11 LEU 5 HD23 0.05 0.01 0.00 -0.04 0.89 0.91 1cb3A11 ALA 6 H 0.30 0.60 -0.02 -0.55 8.40 8.73 1cb3A11 ALA 6 HA 0.08 0.09 0.61 -0.75 4.34 4.37 1cb3A11 ALA 6 HB3 0.14 -0.01 0.09 -0.04 1.41 1.59 1cb3A11 HIS 7 H 0.37 0.49 -0.46 -0.55 8.41 8.27 1cb3A11 HIS 7 HA 0.01 0.18 0.84 -0.75 4.63 4.91 1cb3A11 HIS 7 HB2 0.06 -0.11 -0.15 -0.04 3.26 3.03 1cb3A11 HIS 7 HB3 0.01 -0.01 0.04 -0.04 3.20 3.20 1cb3A11 HIS 7 HD2 -0.03 0.01 -0.07 -0.04 6.97 6.83 1cb3A11 HIS 7 HE1 0.14 0.00 -0.05 -0.04 7.75 7.80 1cb3A11 LYS 8 H 0.13 0.40 -0.05 -0.55 8.42 8.35 1cb3A11 LYS 8 HA 0.04 -0.03 0.33 -0.75 4.32 3.91 1cb3A11 LYS 8 HB2 0.09 0.13 -0.01 -0.04 1.87 2.04 1cb3A11 LYS 8 HB3 0.09 -0.16 0.13 -0.04 1.79 1.80 1cb3A11 LYS 8 HG2 0.20 -0.12 -0.12 -0.04 1.46 1.39 1cb3A11 LYS 8 HG3 0.16 0.01 -0.40 -0.04 1.46 1.18 1cb3A11 LYS 8 HD2 0.24 -0.09 -0.12 -0.04 1.69 1.68 1cb3A11 LYS 8 HD3 0.13 0.03 -0.03 -0.04 1.68 1.77 1cb3A11 LYS 8 HE2 0.19 0.05 0.03 -0.04 2.99 3.22 1cb3A11 LYS 8 HE3 0.49 -0.04 -0.03 -0.04 2.99 3.38 1cb3A11 ALA 9 H 0.05 0.05 0.09 -0.55 8.40 8.04 1cb3A11 ALA 9 HA 0.01 0.10 0.49 -0.75 4.34 4.19 1cb3A11 ALA 9 HB3 0.03 -0.01 0.13 -0.04 1.41 1.51 1cb3A11 LEU 10 H 0.01 0.30 0.22 -0.55 8.37 8.35 1cb3A11 LEU 10 HA 0.01 0.12 0.70 -0.75 4.35 4.43 1cb3A11 LEU 10 HB2 0.02 0.06 -0.47 -0.04 1.64 1.21 1cb3A11 LEU 10 HB3 -0.00 0.06 -0.12 -0.04 1.64 1.54 1cb3A11 LEU 10 HG 0.01 -0.12 0.14 -0.04 1.64 1.63 1cb3A11 LEU 10 HD13 0.02 0.02 -0.04 -0.04 0.93 0.89 1cb3A11 LEU 10 HD23 -0.00 -0.00 -0.00 -0.04 0.89 0.84 1cb3A11 ALA 11 H 0.00 0.13 0.03 -0.55 8.40 8.02 1cb3A11 ALA 11 HA -0.00 0.03 0.20 -0.75 4.34 3.81 1cb3A11 ALA 11 HB3 -0.01 0.05 -0.06 -0.04 1.41 1.35