============================================================================= 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 -4.794 -2.715 4.246 -99.200 -91.000 TRP 4 1.040 -1.159 -2.369 5.026 -99.200 -91.000 TRP6 4 1.020 0.111 -1.674 6.929 -99.200 -91.000 HIS 7 0.900 -5.139 1.926 2.599 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cb3A23 ILE 1 H -0.24 0.00 0.05 -0.55 8.25 7.51 1cb3A23 ILE 1 HA -0.66 -0.02 0.20 -0.75 4.18 2.94 1cb3A23 ILE 1 HB -0.30 0.04 0.08 -0.04 1.89 1.67 1cb3A23 ILE 1 HG12 -0.66 0.04 -0.02 -0.04 1.49 0.81 1cb3A23 ILE 1 HG13 -2.22 -0.04 0.01 -0.04 1.21 -1.08 1cb3A23 ILE 1 HG23 -0.12 -0.03 -0.24 -0.04 0.93 0.50 1cb3A23 ILE 1 HD13 -0.73 0.02 0.02 -0.04 0.88 0.15 1cb3A23 ASP 2 H -0.07 0.15 0.02 -0.55 8.40 7.95 1cb3A23 ASP 2 HA 0.05 0.05 0.38 -0.75 4.63 4.36 1cb3A23 ASP 2 HB2 0.14 0.02 -0.63 -0.04 2.71 2.21 1cb3A23 ASP 2 HB3 0.23 0.02 0.17 -0.04 2.70 3.08 1cb3A23 TYR 3 H 0.31 0.70 0.47 -0.55 8.29 9.22 1cb3A23 TYR 3 HA 0.23 0.12 0.51 -0.75 4.56 4.66 1cb3A23 TYR 3 HB2 0.15 0.03 0.01 -0.04 3.06 3.21 1cb3A23 TYR 3 HB3 0.09 0.03 0.12 -0.04 2.98 3.18 1cb3A23 TYR 3 HD2 -0.81 0.03 0.04 -0.04 7.15 6.36 1cb3A23 TYR 3 HE2 -0.44 0.02 0.05 -0.04 6.85 6.43 1cb3A23 TRP 4 H -1.57 0.24 -0.09 -0.55 7.97 6.00 1cb3A23 TRP 4 HA -0.47 0.06 0.26 -0.75 4.62 3.71 1cb3A23 TRP 4 HB2 -0.37 -0.12 -0.14 -0.04 3.23 2.55 1cb3A23 TRP 4 HB3 -0.22 0.07 -0.08 -0.04 3.23 2.96 1cb3A23 TRP 4 HD1 -1.92 0.13 0.10 -0.04 7.22 5.49 1cb3A23 TRP 4 HE1 -0.07 0.05 0.06 -0.04 10.20 10.20 1cb3A23 TRP 4 HE3 -0.10 -0.00 -0.03 -0.04 7.59 7.42 1cb3A23 TRP 4 HZ2 0.03 0.02 0.01 -0.04 7.44 7.45 1cb3A23 TRP 4 HZ3 -0.03 0.03 -0.02 -0.04 7.13 7.08 1cb3A23 TRP 4 HH2 -0.01 0.02 -0.00 -0.04 7.19 7.16 1cb3A23 LEU 5 H 0.14 0.04 -0.60 -0.55 8.37 7.41 1cb3A23 LEU 5 HA 0.12 0.00 0.30 -0.75 4.35 4.02 1cb3A23 LEU 5 HB2 0.07 -0.06 0.05 -0.04 1.64 1.65 1cb3A23 LEU 5 HB3 0.12 0.20 0.03 -0.04 1.64 1.95 1cb3A23 LEU 5 HG 0.08 0.00 -0.34 -0.04 1.64 1.34 1cb3A23 LEU 5 HD13 0.04 -0.01 -0.01 -0.04 0.93 0.91 1cb3A23 LEU 5 HD23 0.08 0.02 -0.02 -0.04 0.89 0.93 1cb3A23 ALA 6 H 0.37 0.90 -0.18 -0.55 8.40 8.95 1cb3A23 ALA 6 HA 0.02 0.08 0.61 -0.75 4.34 4.29 1cb3A23 ALA 6 HB3 -0.05 0.01 0.12 -0.04 1.41 1.44 1cb3A23 HIS 7 H 0.33 0.78 -0.29 -0.55 8.41 8.68 1cb3A23 HIS 7 HA -0.00 0.17 0.85 -0.75 4.63 4.90 1cb3A23 HIS 7 HB2 -0.09 -0.03 -0.00 -0.04 3.26 3.09 1cb3A23 HIS 7 HB3 -0.06 -0.00 0.01 -0.04 3.20 3.11 1cb3A23 HIS 7 HD2 -0.01 0.01 -0.10 -0.04 6.97 6.83 1cb3A23 HIS 7 HE1 0.24 -0.03 -0.15 -0.04 7.75 7.76 1cb3A23 LYS 8 H 0.19 0.49 0.10 -0.55 8.42 8.65 1cb3A23 LYS 8 HA 0.08 0.15 0.46 -0.75 4.32 4.26 1cb3A23 LYS 8 HB2 0.18 -0.00 -0.03 -0.04 1.87 1.97 1cb3A23 LYS 8 HB3 0.13 0.03 0.12 -0.04 1.79 2.03 1cb3A23 LYS 8 HG2 0.09 -0.04 -0.14 -0.04 1.46 1.33 1cb3A23 LYS 8 HG3 0.48 -0.08 -0.05 -0.04 1.46 1.77 1cb3A23 LYS 8 HD2 0.16 0.03 0.01 -0.04 1.69 1.85 1cb3A23 LYS 8 HD3 0.10 0.05 -0.05 -0.04 1.68 1.73 1cb3A23 LYS 8 HE2 0.37 -0.02 -0.03 -0.04 2.99 3.26 1cb3A23 LYS 8 HE3 0.61 -0.04 -0.02 -0.04 2.99 3.50 1cb3A23 ALA 9 H 0.06 0.03 -0.91 -0.55 8.40 7.04 1cb3A23 ALA 9 HA 0.04 0.13 0.60 -0.75 4.34 4.36 1cb3A23 ALA 9 HB3 0.03 0.01 0.03 -0.04 1.41 1.43 1cb3A23 LEU 10 H 0.01 0.10 -0.07 -0.55 8.37 7.86 1cb3A23 LEU 10 HA 0.01 0.02 0.37 -0.75 4.35 4.00 1cb3A23 LEU 10 HB2 -0.00 -0.02 0.13 -0.04 1.64 1.70 1cb3A23 LEU 10 HB3 0.00 0.04 0.20 -0.04 1.64 1.85 1cb3A23 LEU 10 HG 0.00 0.01 -0.05 -0.04 1.64 1.56 1cb3A23 LEU 10 HD13 -0.00 -0.00 -0.00 -0.04 0.93 0.88 1cb3A23 LEU 10 HD23 -0.01 -0.00 0.02 -0.04 0.89 0.86 1cb3A23 ALA 11 H 0.02 0.43 0.22 -0.55 8.40 8.53 1cb3A23 ALA 11 HA 0.01 0.08 0.30 -0.75 4.34 3.98 1cb3A23 ALA 11 HB3 0.03 -0.01 -0.34 -0.04 1.41 1.05