============================================================================= 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 -4.380 -2.166 4.560 -99.200 -91.000 TRP 4 1.040 -0.785 -2.482 5.063 -99.200 -91.000 TRP6 4 1.020 0.641 -1.978 6.913 -99.200 -91.000 HIS 7 0.900 -6.119 1.728 2.275 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cb3A13 ILE 1 H -0.20 0.00 0.05 -0.55 8.25 7.55 1cb3A13 ILE 1 HA -0.47 -0.02 0.21 -0.75 4.18 3.14 1cb3A13 ILE 1 HB -0.29 0.04 0.09 -0.04 1.89 1.68 1cb3A13 ILE 1 HG12 -0.71 0.05 -0.01 -0.04 1.49 0.78 1cb3A13 ILE 1 HG13 -2.32 -0.04 0.01 -0.04 1.21 -1.18 1cb3A13 ILE 1 HG23 -0.14 -0.03 -0.22 -0.04 0.93 0.51 1cb3A13 ILE 1 HD13 -0.73 0.02 0.03 -0.04 0.88 0.15 1cb3A13 ASP 2 H -0.07 0.15 0.03 -0.55 8.40 7.96 1cb3A13 ASP 2 HA 0.03 0.06 0.38 -0.75 4.63 4.35 1cb3A13 ASP 2 HB2 0.12 0.07 -0.60 -0.04 2.71 2.26 1cb3A13 ASP 2 HB3 0.14 0.04 0.12 -0.04 2.70 2.95 1cb3A13 TYR 3 H 0.23 0.78 0.52 -0.55 8.29 9.27 1cb3A13 TYR 3 HA -0.02 0.11 0.51 -0.75 4.56 4.41 1cb3A13 TYR 3 HB2 -1.36 0.03 0.03 -0.04 3.06 1.73 1cb3A13 TYR 3 HB3 -0.19 0.04 0.15 -0.04 2.98 2.94 1cb3A13 TYR 3 HD2 -0.57 0.06 -0.02 -0.04 7.15 6.58 1cb3A13 TYR 3 HE2 -0.25 0.00 0.04 -0.04 6.85 6.60 1cb3A13 TRP 4 H -1.44 0.23 -0.15 -0.55 7.97 6.06 1cb3A13 TRP 4 HA -0.34 -0.00 0.22 -0.75 4.62 3.74 1cb3A13 TRP 4 HB2 -0.39 -0.12 -0.14 -0.04 3.23 2.55 1cb3A13 TRP 4 HB3 -0.23 0.08 -0.10 -0.04 3.23 2.93 1cb3A13 TRP 4 HD1 -1.68 0.10 0.10 -0.04 7.22 5.70 1cb3A13 TRP 4 HE1 0.07 0.05 0.06 -0.04 10.20 10.34 1cb3A13 TRP 4 HE3 -0.09 0.02 -0.02 -0.04 7.59 7.46 1cb3A13 TRP 4 HZ2 0.06 0.02 0.02 -0.04 7.44 7.50 1cb3A13 TRP 4 HZ3 -0.01 0.01 0.01 -0.04 7.13 7.09 1cb3A13 TRP 4 HH2 0.01 0.02 0.01 -0.04 7.19 7.20 1cb3A13 LEU 5 H 0.06 -0.03 -0.93 -0.55 8.37 6.93 1cb3A13 LEU 5 HA 0.08 -0.01 0.29 -0.75 4.35 3.96 1cb3A13 LEU 5 HB2 0.05 -0.08 -0.02 -0.04 1.64 1.54 1cb3A13 LEU 5 HB3 0.09 0.07 0.05 -0.04 1.64 1.80 1cb3A13 LEU 5 HG 0.04 -0.00 -0.01 -0.04 1.64 1.63 1cb3A13 LEU 5 HD13 0.05 0.01 -0.03 -0.04 0.93 0.92 1cb3A13 LEU 5 HD23 0.01 -0.03 -0.01 -0.04 0.89 0.82 1cb3A13 ALA 6 H 0.27 0.42 0.03 -0.55 8.40 8.57 1cb3A13 ALA 6 HA 0.09 0.08 0.61 -0.75 4.34 4.37 1cb3A13 ALA 6 HB3 0.16 -0.04 0.08 -0.04 1.41 1.57 1cb3A13 HIS 7 H 0.37 0.27 -0.58 -0.55 8.41 7.92 1cb3A13 HIS 7 HA 0.03 0.27 0.81 -0.75 4.63 4.99 1cb3A13 HIS 7 HB2 0.09 -0.09 -0.08 -0.04 3.26 3.15 1cb3A13 HIS 7 HB3 0.03 -0.05 0.09 -0.04 3.20 3.23 1cb3A13 HIS 7 HD2 -0.02 -0.00 -0.06 -0.04 6.97 6.85 1cb3A13 HIS 7 HE1 0.13 -0.00 -0.03 -0.04 7.75 7.81 1cb3A13 LYS 8 H 0.08 0.02 0.08 -0.55 8.42 8.04 1cb3A13 LYS 8 HA -0.05 -0.02 0.37 -0.75 4.32 3.87 1cb3A13 LYS 8 HB2 0.07 0.28 0.15 -0.04 1.87 2.33 1cb3A13 LYS 8 HB3 0.05 -0.10 0.14 -0.04 1.79 1.84 1cb3A13 LYS 8 HG2 -0.10 -0.09 -0.02 -0.04 1.46 1.21 1cb3A13 LYS 8 HG3 0.06 -0.01 -0.55 -0.04 1.46 0.93 1cb3A13 LYS 8 HD2 0.29 -0.26 -0.26 -0.04 1.69 1.41 1cb3A13 LYS 8 HD3 0.14 0.09 -0.12 -0.04 1.68 1.75 1cb3A13 LYS 8 HE2 0.34 -0.04 -0.01 -0.04 2.99 3.24 1cb3A13 LYS 8 HE3 0.52 -0.06 -0.07 -0.04 2.99 3.35 1cb3A13 ALA 9 H 0.01 0.11 0.13 -0.55 8.40 8.10 1cb3A13 ALA 9 HA 0.00 0.03 0.28 -0.75 4.34 3.89 1cb3A13 ALA 9 HB3 0.01 0.00 0.07 -0.04 1.41 1.46 1cb3A13 LEU 10 H 0.03 -0.05 -0.75 -0.55 8.37 7.05 1cb3A13 LEU 10 HA 0.02 -0.08 0.30 -0.75 4.35 3.83 1cb3A13 LEU 10 HB2 0.04 -0.14 0.07 -0.04 1.64 1.56 1cb3A13 LEU 10 HB3 0.04 0.39 0.01 -0.04 1.64 2.04 1cb3A13 LEU 10 HG 0.02 -0.10 0.05 -0.04 1.64 1.57 1cb3A13 LEU 10 HD13 0.04 0.02 0.03 -0.04 0.93 0.99 1cb3A13 LEU 10 HD23 0.02 0.00 -0.21 -0.04 0.89 0.66 1cb3A13 ALA 11 H 0.01 0.63 -0.44 -0.55 8.40 8.05 1cb3A13 ALA 11 HA -0.01 0.16 0.64 -0.75 4.34 4.37 1cb3A13 ALA 11 HB3 -0.04 -0.01 -0.05 -0.04 1.41 1.27