============================================================================= 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 -4.561 -2.341 4.382 -99.200 -91.000 TRP 4 1.040 -0.880 -2.287 4.993 -99.200 -91.000 TRP6 4 1.020 0.551 -1.638 6.794 -99.200 -91.000 HIS 7 0.900 -5.775 1.754 2.303 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cb3A18 ILE 1 H -0.23 0.00 0.05 -0.55 8.25 7.52 1cb3A18 ILE 1 HA -0.57 -0.03 0.21 -0.75 4.18 3.03 1cb3A18 ILE 1 HB -0.31 0.04 0.08 -0.04 1.89 1.67 1cb3A18 ILE 1 HG12 -0.72 0.04 -0.01 -0.04 1.49 0.76 1cb3A18 ILE 1 HG13 -2.36 -0.05 0.02 -0.04 1.21 -1.22 1cb3A18 ILE 1 HG23 -0.15 -0.02 -0.23 -0.04 0.93 0.48 1cb3A18 ILE 1 HD13 -0.72 0.02 0.03 -0.04 0.88 0.16 1cb3A18 ASP 2 H -0.08 0.15 0.02 -0.55 8.40 7.94 1cb3A18 ASP 2 HA 0.03 0.06 0.38 -0.75 4.63 4.34 1cb3A18 ASP 2 HB2 0.09 -0.02 -0.43 -0.04 2.71 2.32 1cb3A18 ASP 2 HB3 0.21 0.00 0.26 -0.04 2.70 3.13 1cb3A18 TYR 3 H 0.27 0.72 0.47 -0.55 8.29 9.21 1cb3A18 TYR 3 HA 0.03 0.12 0.49 -0.75 4.56 4.45 1cb3A18 TYR 3 HB2 -0.86 0.03 0.01 -0.04 3.06 2.19 1cb3A18 TYR 3 HB3 -0.11 0.04 0.13 -0.04 2.98 3.00 1cb3A18 TYR 3 HD2 -0.82 0.05 0.03 -0.04 7.15 6.37 1cb3A18 TYR 3 HE2 -0.28 0.00 0.06 -0.04 6.85 6.60 1cb3A18 TRP 4 H -1.68 0.23 -0.11 -0.55 7.97 5.87 1cb3A18 TRP 4 HA -0.35 -0.04 0.29 -0.75 4.62 3.76 1cb3A18 TRP 4 HB2 -0.39 -0.11 -0.14 -0.04 3.23 2.54 1cb3A18 TRP 4 HB3 -0.23 0.08 -0.10 -0.04 3.23 2.94 1cb3A18 TRP 4 HD1 -1.85 0.12 0.10 -0.04 7.22 5.55 1cb3A18 TRP 4 HE1 0.02 0.06 0.07 -0.04 10.20 10.31 1cb3A18 TRP 4 HE3 -0.09 -0.00 -0.01 -0.04 7.59 7.45 1cb3A18 TRP 4 HZ2 0.04 0.03 0.02 -0.04 7.44 7.50 1cb3A18 TRP 4 HZ3 -0.02 0.02 0.01 -0.04 7.13 7.10 1cb3A18 TRP 4 HH2 0.01 0.03 0.01 -0.04 7.19 7.20 1cb3A18 LEU 5 H 0.08 0.01 -0.64 -0.55 8.37 7.27 1cb3A18 LEU 5 HA 0.10 -0.02 0.29 -0.75 4.35 3.96 1cb3A18 LEU 5 HB2 0.05 -0.07 0.04 -0.04 1.64 1.62 1cb3A18 LEU 5 HB3 0.09 0.18 0.04 -0.04 1.64 1.91 1cb3A18 LEU 5 HG 0.09 0.08 -0.37 -0.04 1.64 1.40 1cb3A18 LEU 5 HD13 0.05 -0.01 -0.02 -0.04 0.93 0.91 1cb3A18 LEU 5 HD23 0.05 -0.01 -0.00 -0.04 0.89 0.89 1cb3A18 ALA 6 H 0.31 0.58 -0.09 -0.55 8.40 8.67 1cb3A18 ALA 6 HA 0.08 0.10 0.60 -0.75 4.34 4.37 1cb3A18 ALA 6 HB3 0.12 -0.02 0.07 -0.04 1.41 1.55 1cb3A18 HIS 7 H 0.34 0.83 -0.54 -0.55 8.41 8.50 1cb3A18 HIS 7 HA 0.00 0.09 0.76 -0.75 4.63 4.73 1cb3A18 HIS 7 HB2 -0.06 -0.10 0.11 -0.04 3.26 3.17 1cb3A18 HIS 7 HB3 -0.02 -0.01 0.09 -0.04 3.20 3.21 1cb3A18 HIS 7 HD2 0.02 0.01 -0.07 -0.04 6.97 6.88 1cb3A18 HIS 7 HE1 0.15 0.02 -0.07 -0.04 7.75 7.81 1cb3A18 LYS 8 H -0.03 0.05 0.13 -0.55 8.42 8.01 1cb3A18 LYS 8 HA -0.08 0.03 0.33 -0.75 4.32 3.85 1cb3A18 LYS 8 HB2 0.06 0.23 0.28 -0.04 1.87 2.39 1cb3A18 LYS 8 HB3 0.09 -0.06 0.17 -0.04 1.79 1.95 1cb3A18 LYS 8 HG2 0.10 -0.21 -0.19 -0.04 1.46 1.12 1cb3A18 LYS 8 HG3 0.13 0.34 -0.46 -0.04 1.46 1.43 1cb3A18 LYS 8 HD2 0.20 -0.02 -0.04 -0.04 1.69 1.79 1cb3A18 LYS 8 HD3 0.42 -0.12 -0.15 -0.04 1.68 1.79 1cb3A18 LYS 8 HE2 0.14 -0.11 -0.28 -0.04 2.99 2.70 1cb3A18 LYS 8 HE3 0.11 0.16 -0.11 -0.04 2.99 3.10 1cb3A18 ALA 9 H 0.03 0.15 0.18 -0.55 8.40 8.22 1cb3A18 ALA 9 HA -0.00 0.05 0.35 -0.75 4.34 3.98 1cb3A18 ALA 9 HB3 0.02 0.01 0.09 -0.04 1.41 1.48 1cb3A18 LEU 10 H 0.01 0.18 -0.39 -0.55 8.37 7.64 1cb3A18 LEU 10 HA -0.01 0.04 0.45 -0.75 4.35 4.08 1cb3A18 LEU 10 HB2 0.01 0.25 -0.03 -0.04 1.64 1.82 1cb3A18 LEU 10 HB3 -0.01 0.01 0.00 -0.04 1.64 1.60 1cb3A18 LEU 10 HG 0.01 -0.10 -0.10 -0.04 1.64 1.41 1cb3A18 LEU 10 HD13 0.03 0.02 0.01 -0.04 0.93 0.94 1cb3A18 LEU 10 HD23 0.00 -0.01 -0.00 -0.04 0.89 0.84 1cb3A18 ALA 11 H -0.00 0.17 -0.87 -0.55 8.40 7.15 1cb3A18 ALA 11 HA -0.01 -0.08 0.08 -0.75 4.34 3.58 1cb3A18 ALA 11 HB3 -0.03 0.00 -0.24 -0.04 1.41 1.10