============================================================================= 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 -4.555 -2.316 4.384 -99.200 -91.000 TRP 4 1.040 -0.869 -2.183 4.965 -99.200 -91.000 TRP6 4 1.020 0.568 -1.477 6.739 -99.200 -91.000 HIS 7 0.900 -5.493 1.859 2.379 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cb3A8 ILE 1 H -0.24 0.00 0.05 -0.55 8.25 7.50 1cb3A8 ILE 1 HA -0.62 -0.02 0.20 -0.75 4.18 2.98 1cb3A8 ILE 1 HB -0.32 0.04 0.08 -0.04 1.89 1.64 1cb3A8 ILE 1 HG12 -0.73 0.04 -0.02 -0.04 1.49 0.75 1cb3A8 ILE 1 HG13 -2.38 -0.03 0.01 -0.04 1.21 -1.23 1cb3A8 ILE 1 HG23 -0.16 -0.02 -0.24 -0.04 0.93 0.47 1cb3A8 ILE 1 HD13 -0.73 0.02 0.02 -0.04 0.88 0.15 1cb3A8 ASP 2 H -0.09 0.15 0.02 -0.55 8.40 7.93 1cb3A8 ASP 2 HA 0.02 0.05 0.38 -0.75 4.63 4.33 1cb3A8 ASP 2 HB2 0.12 0.04 -0.66 -0.04 2.71 2.18 1cb3A8 ASP 2 HB3 0.17 0.03 0.16 -0.04 2.70 3.02 1cb3A8 TYR 3 H 0.23 0.73 0.46 -0.55 8.29 9.16 1cb3A8 TYR 3 HA 0.10 0.11 0.50 -0.75 4.56 4.51 1cb3A8 TYR 3 HB2 -0.43 0.02 0.01 -0.04 3.06 2.61 1cb3A8 TYR 3 HB3 -0.03 0.03 0.13 -0.04 2.98 3.06 1cb3A8 TYR 3 HD2 -0.97 0.04 0.01 -0.04 7.15 6.19 1cb3A8 TYR 3 HE2 -0.36 0.02 0.05 -0.04 6.85 6.52 1cb3A8 TRP 4 H -1.70 0.23 -0.12 -0.55 7.97 5.83 1cb3A8 TRP 4 HA -0.37 0.07 0.22 -0.75 4.62 3.79 1cb3A8 TRP 4 HB2 -0.40 -0.13 -0.16 -0.04 3.23 2.50 1cb3A8 TRP 4 HB3 -0.22 0.09 -0.12 -0.04 3.23 2.93 1cb3A8 TRP 4 HD1 -1.92 0.10 0.09 -0.04 7.22 5.44 1cb3A8 TRP 4 HE1 -0.03 0.05 0.05 -0.04 10.20 10.23 1cb3A8 TRP 4 HE3 -0.09 0.02 -0.06 -0.04 7.59 7.42 1cb3A8 TRP 4 HZ2 0.04 0.01 0.01 -0.04 7.44 7.46 1cb3A8 TRP 4 HZ3 -0.02 0.03 -0.02 -0.04 7.13 7.08 1cb3A8 TRP 4 HH2 0.00 0.02 -0.00 -0.04 7.19 7.17 1cb3A8 LEU 5 H 0.09 0.02 -0.64 -0.55 8.37 7.29 1cb3A8 LEU 5 HA 0.10 -0.00 0.32 -0.75 4.35 4.02 1cb3A8 LEU 5 HB2 0.05 -0.06 0.06 -0.04 1.64 1.65 1cb3A8 LEU 5 HB3 0.10 0.19 0.06 -0.04 1.64 1.95 1cb3A8 LEU 5 HG 0.10 0.05 -0.34 -0.04 1.64 1.40 1cb3A8 LEU 5 HD13 0.05 -0.01 0.00 -0.04 0.93 0.93 1cb3A8 LEU 5 HD23 0.06 -0.01 0.01 -0.04 0.89 0.91 1cb3A8 ALA 6 H 0.34 0.65 -0.08 -0.55 8.40 8.77 1cb3A8 ALA 6 HA 0.08 0.10 0.64 -0.75 4.34 4.39 1cb3A8 ALA 6 HB3 0.05 -0.01 0.10 -0.04 1.41 1.50 1cb3A8 HIS 7 H 0.34 1.10 -0.38 -0.55 8.41 8.93 1cb3A8 HIS 7 HA 0.00 0.14 0.87 -0.75 4.63 4.88 1cb3A8 HIS 7 HB2 -0.07 -0.01 0.00 -0.04 3.26 3.15 1cb3A8 HIS 7 HB3 -0.05 -0.05 0.11 -0.04 3.20 3.18 1cb3A8 HIS 7 HD2 -0.00 -0.00 -0.07 -0.04 6.97 6.86 1cb3A8 HIS 7 HE1 0.18 0.01 -0.07 -0.04 7.75 7.82 1cb3A8 LYS 8 H 0.11 0.31 -0.11 -0.55 8.42 8.17 1cb3A8 LYS 8 HA 0.06 0.11 0.52 -0.75 4.32 4.26 1cb3A8 LYS 8 HB2 0.07 0.05 0.06 -0.04 1.87 2.01 1cb3A8 LYS 8 HB3 0.07 0.02 0.13 -0.04 1.79 1.97 1cb3A8 LYS 8 HG2 0.17 -0.05 -0.11 -0.04 1.46 1.43 1cb3A8 LYS 8 HG3 0.15 0.25 -0.10 -0.04 1.46 1.72 1cb3A8 LYS 8 HD2 0.11 -0.12 -0.12 -0.04 1.69 1.51 1cb3A8 LYS 8 HD3 0.08 0.08 0.04 -0.04 1.68 1.84 1cb3A8 LYS 8 HE2 0.08 0.05 0.01 -0.04 2.99 3.08 1cb3A8 LYS 8 HE3 0.11 -0.04 -0.04 -0.04 2.99 2.97 1cb3A8 ALA 9 H 0.02 -0.01 -0.81 -0.55 8.40 7.06 1cb3A8 ALA 9 HA 0.01 0.17 0.56 -0.75 4.34 4.33 1cb3A8 ALA 9 HB3 -0.01 0.01 -0.01 -0.04 1.41 1.36 1cb3A8 LEU 10 H -0.01 0.05 -0.03 -0.55 8.37 7.84 1cb3A8 LEU 10 HA -0.01 0.04 0.33 -0.75 4.35 3.95 1cb3A8 LEU 10 HB2 -0.02 -0.01 0.14 -0.04 1.64 1.71 1cb3A8 LEU 10 HB3 -0.02 -0.06 0.12 -0.04 1.64 1.64 1cb3A8 LEU 10 HG -0.02 0.02 0.03 -0.04 1.64 1.63 1cb3A8 LEU 10 HD13 -0.03 -0.00 0.01 -0.04 0.93 0.88 1cb3A8 LEU 10 HD23 -0.02 -0.01 -0.14 -0.04 0.89 0.68 1cb3A8 ALA 11 H -0.01 0.10 -0.23 -0.55 8.40 7.71 1cb3A8 ALA 11 HA 0.00 0.07 0.21 -0.75 4.34 3.87 1cb3A8 ALA 11 HB3 0.00 0.00 0.02 -0.04 1.41 1.39