============================================================================= 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 -4.759 -2.502 4.263 -99.200 -91.000 TRP 4 1.040 -1.114 -2.283 5.064 -99.200 -91.000 TRP6 4 1.020 0.179 -1.565 6.942 -99.200 -91.000 HIS 7 0.900 -5.603 1.785 2.432 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cb3A16 ILE 1 H -0.24 0.00 0.05 -0.55 8.25 7.51 1cb3A16 ILE 1 HA -0.63 -0.03 0.20 -0.75 4.18 2.97 1cb3A16 ILE 1 HB -0.30 0.03 0.08 -0.04 1.89 1.66 1cb3A16 ILE 1 HG12 -0.66 0.05 -0.02 -0.04 1.49 0.81 1cb3A16 ILE 1 HG13 -2.20 -0.04 0.01 -0.04 1.21 -1.07 1cb3A16 ILE 1 HG23 -0.14 -0.02 -0.25 -0.04 0.93 0.48 1cb3A16 ILE 1 HD13 -0.74 0.01 0.02 -0.04 0.88 0.13 1cb3A16 ASP 2 H -0.08 0.15 0.02 -0.55 8.40 7.93 1cb3A16 ASP 2 HA 0.03 0.06 0.38 -0.75 4.63 4.34 1cb3A16 ASP 2 HB2 0.14 0.06 -0.64 -0.04 2.71 2.23 1cb3A16 ASP 2 HB3 0.18 0.03 0.14 -0.04 2.70 3.01 1cb3A16 TYR 3 H 0.25 0.66 0.48 -0.55 8.29 9.14 1cb3A16 TYR 3 HA 0.12 0.11 0.50 -0.75 4.56 4.53 1cb3A16 TYR 3 HB2 -0.30 0.03 0.01 -0.04 3.06 2.75 1cb3A16 TYR 3 HB3 -0.01 0.02 0.13 -0.04 2.98 3.07 1cb3A16 TYR 3 HD2 -0.99 0.03 0.01 -0.04 7.15 6.16 1cb3A16 TYR 3 HE2 -0.38 0.00 0.05 -0.04 6.85 6.48 1cb3A16 TRP 4 H -1.68 0.22 -0.11 -0.55 7.97 5.84 1cb3A16 TRP 4 HA -0.40 0.00 0.23 -0.75 4.62 3.70 1cb3A16 TRP 4 HB2 -0.40 -0.13 -0.16 -0.04 3.23 2.49 1cb3A16 TRP 4 HB3 -0.23 0.09 -0.13 -0.04 3.23 2.92 1cb3A16 TRP 4 HD1 -1.88 0.14 0.11 -0.04 7.22 5.54 1cb3A16 TRP 4 HE1 -0.02 0.05 0.06 -0.04 10.20 10.24 1cb3A16 TRP 4 HE3 -0.09 0.02 -0.04 -0.04 7.59 7.44 1cb3A16 TRP 4 HZ2 0.04 0.02 0.02 -0.04 7.44 7.48 1cb3A16 TRP 4 HZ3 -0.02 0.01 0.00 -0.04 7.13 7.08 1cb3A16 TRP 4 HH2 0.00 0.02 0.01 -0.04 7.19 7.18 1cb3A16 LEU 5 H 0.09 -0.03 -0.69 -0.55 8.37 7.20 1cb3A16 LEU 5 HA 0.10 -0.02 0.30 -0.75 4.35 3.98 1cb3A16 LEU 5 HB2 0.05 -0.10 0.04 -0.04 1.64 1.60 1cb3A16 LEU 5 HB3 0.10 0.17 0.05 -0.04 1.64 1.92 1cb3A16 LEU 5 HG 0.09 0.08 -0.36 -0.04 1.64 1.41 1cb3A16 LEU 5 HD13 0.05 -0.01 0.01 -0.04 0.93 0.93 1cb3A16 LEU 5 HD23 0.05 -0.00 0.00 -0.04 0.89 0.90 1cb3A16 ALA 6 H 0.34 0.63 -0.12 -0.55 8.40 8.71 1cb3A16 ALA 6 HA 0.08 0.10 0.63 -0.75 4.34 4.39 1cb3A16 ALA 6 HB3 0.07 -0.03 0.10 -0.04 1.41 1.51 1cb3A16 HIS 7 H 0.36 0.97 -0.43 -0.55 8.41 8.77 1cb3A16 HIS 7 HA -0.00 0.15 0.78 -0.75 4.63 4.81 1cb3A16 HIS 7 HB2 -0.09 -0.06 0.05 -0.04 3.26 3.12 1cb3A16 HIS 7 HB3 -0.06 -0.09 0.11 -0.04 3.20 3.12 1cb3A16 HIS 7 HD2 -0.01 -0.01 -0.08 -0.04 6.97 6.83 1cb3A16 HIS 7 HE1 0.18 -0.00 -0.08 -0.04 7.75 7.80 1cb3A16 LYS 8 H 0.03 -0.02 0.08 -0.55 8.42 7.96 1cb3A16 LYS 8 HA -0.02 -0.05 0.31 -0.75 4.32 3.81 1cb3A16 LYS 8 HB2 0.12 0.32 -0.15 -0.04 1.87 2.12 1cb3A16 LYS 8 HB3 0.10 -0.11 0.16 -0.04 1.79 1.91 1cb3A16 LYS 8 HG2 -0.15 -0.11 -0.07 -0.04 1.46 1.10 1cb3A16 LYS 8 HG3 0.34 -0.02 -0.10 -0.04 1.46 1.64 1cb3A16 LYS 8 HD2 -1.13 -0.03 0.02 -0.04 1.69 0.50 1cb3A16 LYS 8 HD3 0.04 0.02 0.04 -0.04 1.68 1.73 1cb3A16 LYS 8 HE2 -0.14 0.02 0.05 -0.04 2.99 2.89 1cb3A16 LYS 8 HE3 -0.18 -0.04 0.15 -0.04 2.99 2.88 1cb3A16 ALA 9 H 0.07 -0.01 0.16 -0.55 8.40 8.07 1cb3A16 ALA 9 HA 0.03 -0.06 0.37 -0.75 4.34 3.92 1cb3A16 ALA 9 HB3 0.04 -0.01 0.09 -0.04 1.41 1.50 1cb3A16 LEU 10 H 0.02 0.04 0.11 -0.55 8.37 7.99 1cb3A16 LEU 10 HA 0.02 0.12 0.58 -0.75 4.35 4.31 1cb3A16 LEU 10 HB2 0.01 0.34 -0.30 -0.04 1.64 1.65 1cb3A16 LEU 10 HB3 0.00 -0.14 -0.03 -0.04 1.64 1.44 1cb3A16 LEU 10 HG 0.00 -0.06 -0.22 -0.04 1.64 1.32 1cb3A16 LEU 10 HD13 -0.01 0.03 -0.03 -0.04 0.93 0.88 1cb3A16 LEU 10 HD23 -0.02 -0.04 -0.08 -0.04 0.89 0.72 1cb3A16 ALA 11 H 0.00 0.14 0.08 -0.55 8.40 8.07 1cb3A16 ALA 11 HA 0.00 0.27 0.74 -0.75 4.34 4.60 1cb3A16 ALA 11 HB3 -0.00 0.02 -0.00 -0.04 1.41 1.38