============================================================================= 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 -4.252 -2.311 4.474 -99.200 -91.000 TRP 4 1.040 -0.592 -2.411 4.825 -99.200 -91.000 TRP6 4 1.020 0.856 -1.690 6.583 -99.200 -91.000 HIS 7 0.900 -5.874 1.907 2.478 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cb3A15 ILE 1 H -0.20 0.00 0.05 -0.55 8.25 7.55 1cb3A15 ILE 1 HA -0.44 -0.01 0.20 -0.75 4.18 3.17 1cb3A15 ILE 1 HB -0.28 0.03 0.08 -0.04 1.89 1.68 1cb3A15 ILE 1 HG12 -2.25 -0.02 0.01 -0.04 1.49 -0.82 1cb3A15 ILE 1 HG13 -0.90 0.04 0.03 -0.04 1.21 0.34 1cb3A15 ILE 1 HG23 -0.12 -0.03 -0.23 -0.04 0.93 0.51 1cb3A15 ILE 1 HD13 -0.47 0.02 -0.03 -0.04 0.88 0.36 1cb3A15 ASP 2 H -0.06 0.15 0.03 -0.55 8.40 7.97 1cb3A15 ASP 2 HA 0.04 0.06 0.38 -0.75 4.63 4.35 1cb3A15 ASP 2 HB2 0.08 -0.00 -0.14 -0.04 2.71 2.61 1cb3A15 ASP 2 HB3 0.22 0.14 0.14 -0.04 2.70 3.16 1cb3A15 TYR 3 H 0.27 0.70 0.50 -0.55 8.29 9.21 1cb3A15 TYR 3 HA 0.13 0.08 0.49 -0.75 4.56 4.50 1cb3A15 TYR 3 HB2 -0.52 -0.00 0.02 -0.04 3.06 2.51 1cb3A15 TYR 3 HB3 -0.04 0.02 0.14 -0.04 2.98 3.06 1cb3A15 TYR 3 HD2 -0.74 0.03 -0.08 -0.04 7.15 6.32 1cb3A15 TYR 3 HE2 -0.39 0.00 0.02 -0.04 6.85 6.44 1cb3A15 TRP 4 H -1.20 0.20 -0.22 -0.55 7.97 6.20 1cb3A15 TRP 4 HA -0.38 0.02 0.19 -0.75 4.62 3.69 1cb3A15 TRP 4 HB2 -0.38 -0.13 -0.15 -0.04 3.23 2.53 1cb3A15 TRP 4 HB3 -0.23 0.08 -0.10 -0.04 3.23 2.94 1cb3A15 TRP 4 HD1 -1.67 0.11 0.09 -0.04 7.22 5.71 1cb3A15 TRP 4 HE1 0.00 0.04 0.05 -0.04 10.20 10.25 1cb3A15 TRP 4 HE3 -0.09 0.03 -0.01 -0.04 7.59 7.48 1cb3A15 TRP 4 HZ2 0.05 0.01 0.01 -0.04 7.44 7.47 1cb3A15 TRP 4 HZ3 -0.02 0.01 0.00 -0.04 7.13 7.08 1cb3A15 TRP 4 HH2 0.01 0.01 0.00 -0.04 7.19 7.17 1cb3A15 LEU 5 H 0.07 -0.04 -0.98 -0.55 8.37 6.87 1cb3A15 LEU 5 HA 0.09 -0.06 0.28 -0.75 4.35 3.89 1cb3A15 LEU 5 HB2 0.06 -0.08 0.05 -0.04 1.64 1.63 1cb3A15 LEU 5 HB3 0.10 0.18 0.05 -0.04 1.64 1.92 1cb3A15 LEU 5 HG 0.11 0.06 -0.25 -0.04 1.64 1.53 1cb3A15 LEU 5 HD13 0.05 -0.02 -0.04 -0.04 0.93 0.88 1cb3A15 LEU 5 HD23 0.07 -0.02 0.01 -0.04 0.89 0.91 1cb3A15 ALA 6 H 0.31 0.37 -0.17 -0.55 8.40 8.36 1cb3A15 ALA 6 HA 0.09 0.09 0.58 -0.75 4.34 4.35 1cb3A15 ALA 6 HB3 0.03 -0.02 0.13 -0.04 1.41 1.51 1cb3A15 HIS 7 H -0.32 0.02 0.07 -0.55 8.41 7.63 1cb3A15 HIS 7 HA -0.01 0.01 0.31 -0.75 4.63 4.19 1cb3A15 HIS 7 HB2 -0.00 0.07 -0.08 -0.04 3.26 3.21 1cb3A15 HIS 7 HB3 -0.03 0.01 0.07 -0.04 3.20 3.21 1cb3A15 HIS 7 HD2 -0.05 0.03 -0.03 -0.04 6.97 6.87 1cb3A15 HIS 7 HE1 0.16 -0.02 0.03 -0.04 7.75 7.88 1cb3A15 LYS 8 H 0.07 -0.04 0.16 -0.55 8.42 8.07 1cb3A15 LYS 8 HA 0.00 -0.05 0.35 -0.75 4.32 3.87 1cb3A15 LYS 8 HB2 0.06 0.27 -0.31 -0.04 1.87 1.85 1cb3A15 LYS 8 HB3 0.05 -0.28 0.21 -0.04 1.79 1.73 1cb3A15 LYS 8 HG2 0.07 -0.12 0.09 -0.04 1.46 1.46 1cb3A15 LYS 8 HG3 0.10 0.40 -0.05 -0.04 1.46 1.87 1cb3A15 LYS 8 HD2 0.08 -0.14 0.07 -0.04 1.69 1.66 1cb3A15 LYS 8 HD3 0.15 -0.09 0.03 -0.04 1.68 1.73 1cb3A15 LYS 8 HE2 0.09 -0.11 0.00 -0.04 2.99 2.93 1cb3A15 LYS 8 HE3 0.12 0.11 -0.03 -0.04 2.99 3.15 1cb3A15 ALA 9 H 0.02 0.09 0.14 -0.55 8.40 8.11 1cb3A15 ALA 9 HA 0.00 0.01 0.29 -0.75 4.34 3.89 1cb3A15 ALA 9 HB3 0.01 -0.02 0.04 -0.04 1.41 1.41 1cb3A15 LEU 10 H 0.01 0.03 -0.40 -0.55 8.37 7.46 1cb3A15 LEU 10 HA -0.00 -0.09 0.29 -0.75 4.35 3.79 1cb3A15 LEU 10 HB2 -0.01 0.14 -0.16 -0.04 1.64 1.57 1cb3A15 LEU 10 HB3 -0.01 0.13 -0.22 -0.04 1.64 1.51 1cb3A15 LEU 10 HG -0.02 0.14 -0.12 -0.04 1.64 1.59 1cb3A15 LEU 10 HD13 -0.06 -0.05 0.01 -0.04 0.93 0.79 1cb3A15 LEU 10 HD23 -0.02 -0.03 0.03 -0.04 0.89 0.82 1cb3A15 ALA 11 H -0.00 -0.02 -0.09 -0.55 8.40 7.75 1cb3A15 ALA 11 HA -0.00 0.15 0.19 -0.75 4.34 3.93 1cb3A15 ALA 11 HB3 -0.00 -0.00 0.04 -0.04 1.41 1.40