============================================================================= 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 -4.717 -2.562 4.248 -99.200 -91.000 TRP 4 1.040 -1.069 -2.321 5.006 -99.200 -91.000 TRP6 4 1.020 0.232 -1.628 6.890 -99.200 -91.000 HIS 7 0.900 -5.414 1.804 2.475 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cb3A7 ILE 1 H -0.22 0.00 0.04 -0.55 8.25 7.52 1cb3A7 ILE 1 HA -0.65 -0.04 0.18 -0.75 4.18 2.92 1cb3A7 ILE 1 HB -0.25 -0.00 0.10 -0.04 1.89 1.71 1cb3A7 ILE 1 HG12 -0.69 0.03 0.03 -0.04 1.49 0.83 1cb3A7 ILE 1 HG13 -0.50 0.04 0.00 -0.04 1.21 0.72 1cb3A7 ILE 1 HG23 -0.19 -0.01 -0.22 -0.04 0.93 0.48 1cb3A7 ILE 1 HD13 -2.05 -0.01 -0.02 -0.04 0.88 -1.24 1cb3A7 ASP 2 H -0.09 0.15 0.01 -0.55 8.40 7.93 1cb3A7 ASP 2 HA 0.03 0.05 0.38 -0.75 4.63 4.34 1cb3A7 ASP 2 HB2 0.23 0.11 0.27 -0.04 2.71 3.28 1cb3A7 ASP 2 HB3 0.11 0.03 0.05 -0.04 2.70 2.85 1cb3A7 TYR 3 H 0.26 0.70 0.39 -0.55 8.29 9.10 1cb3A7 TYR 3 HA 0.14 0.13 0.50 -0.75 4.56 4.58 1cb3A7 TYR 3 HB2 -0.18 0.03 -0.01 -0.04 3.06 2.87 1cb3A7 TYR 3 HB3 0.01 0.03 0.12 -0.04 2.98 3.10 1cb3A7 TYR 3 HD2 -0.98 0.05 0.02 -0.04 7.15 6.20 1cb3A7 TYR 3 HE2 -0.40 0.01 0.05 -0.04 6.85 6.46 1cb3A7 TRP 4 H -1.73 0.19 -0.13 -0.55 7.97 5.76 1cb3A7 TRP 4 HA -0.43 -0.00 0.23 -0.75 4.62 3.67 1cb3A7 TRP 4 HB2 -0.40 -0.12 -0.16 -0.04 3.23 2.51 1cb3A7 TRP 4 HB3 -0.23 0.07 -0.12 -0.04 3.23 2.91 1cb3A7 TRP 4 HD1 -1.89 0.09 0.06 -0.04 7.22 5.44 1cb3A7 TRP 4 HE1 -0.03 0.06 0.05 -0.04 10.20 10.24 1cb3A7 TRP 4 HE3 -0.09 0.01 -0.04 -0.04 7.59 7.43 1cb3A7 TRP 4 HZ2 0.04 0.03 0.01 -0.04 7.44 7.48 1cb3A7 TRP 4 HZ3 -0.02 0.01 -0.00 -0.04 7.13 7.07 1cb3A7 TRP 4 HH2 0.00 0.02 0.01 -0.04 7.19 7.18 1cb3A7 LEU 5 H 0.10 -0.02 -0.65 -0.55 8.37 7.25 1cb3A7 LEU 5 HA 0.11 -0.03 0.30 -0.75 4.35 3.97 1cb3A7 LEU 5 HB2 0.06 -0.09 0.05 -0.04 1.64 1.62 1cb3A7 LEU 5 HB3 0.11 0.18 0.05 -0.04 1.64 1.94 1cb3A7 LEU 5 HG 0.10 0.09 -0.35 -0.04 1.64 1.44 1cb3A7 LEU 5 HD13 0.05 -0.01 -0.01 -0.04 0.93 0.91 1cb3A7 LEU 5 HD23 0.06 0.01 0.01 -0.04 0.89 0.92 1cb3A7 ALA 6 H 0.36 0.58 -0.12 -0.55 8.40 8.67 1cb3A7 ALA 6 HA 0.07 0.12 0.64 -0.75 4.34 4.41 1cb3A7 ALA 6 HB3 0.02 -0.03 0.12 -0.04 1.41 1.48 1cb3A7 HIS 7 H 0.33 0.96 -0.47 -0.55 8.41 8.69 1cb3A7 HIS 7 HA -0.00 0.15 0.75 -0.75 4.63 4.78 1cb3A7 HIS 7 HB2 -0.09 -0.06 0.08 -0.04 3.26 3.15 1cb3A7 HIS 7 HB3 -0.06 -0.08 0.08 -0.04 3.20 3.10 1cb3A7 HIS 7 HD2 -0.00 -0.01 -0.09 -0.04 6.97 6.82 1cb3A7 HIS 7 HE1 0.19 -0.00 -0.10 -0.04 7.75 7.79 1cb3A7 LYS 8 H 0.04 0.01 0.04 -0.55 8.42 7.96 1cb3A7 LYS 8 HA -0.00 -0.02 0.33 -0.75 4.32 3.87 1cb3A7 LYS 8 HB2 0.08 0.30 0.08 -0.04 1.87 2.29 1cb3A7 LYS 8 HB3 0.09 -0.10 0.10 -0.04 1.79 1.85 1cb3A7 LYS 8 HG2 0.15 -0.07 -0.09 -0.04 1.46 1.41 1cb3A7 LYS 8 HG3 0.14 0.08 -0.69 -0.04 1.46 0.95 1cb3A7 LYS 8 HD2 0.23 -0.05 -0.36 -0.04 1.69 1.47 1cb3A7 LYS 8 HD3 0.13 0.07 -0.14 -0.04 1.68 1.71 1cb3A7 LYS 8 HE2 0.19 -0.01 -0.04 -0.04 2.99 3.09 1cb3A7 LYS 8 HE3 0.53 -0.05 -0.07 -0.04 2.99 3.36 1cb3A7 ALA 9 H 0.03 0.11 0.11 -0.55 8.40 8.11 1cb3A7 ALA 9 HA 0.01 0.02 0.32 -0.75 4.34 3.94 1cb3A7 ALA 9 HB3 0.02 0.01 0.08 -0.04 1.41 1.48 1cb3A7 LEU 10 H 0.03 -0.03 -0.81 -0.55 8.37 7.02 1cb3A7 LEU 10 HA 0.01 0.03 0.45 -0.75 4.35 4.09 1cb3A7 LEU 10 HB2 0.04 -0.11 0.07 -0.04 1.64 1.60 1cb3A7 LEU 10 HB3 0.03 0.09 0.21 -0.04 1.64 1.93 1cb3A7 LEU 10 HG 0.01 0.03 0.03 -0.04 1.64 1.68 1cb3A7 LEU 10 HD13 0.02 -0.04 -0.03 -0.04 0.93 0.84 1cb3A7 LEU 10 HD23 0.02 -0.00 0.04 -0.04 0.89 0.90 1cb3A7 ALA 11 H -0.00 0.40 -0.53 -0.55 8.40 7.72 1cb3A7 ALA 11 HA -0.03 0.08 0.06 -0.75 4.34 3.69 1cb3A7 ALA 11 HB3 -0.02 -0.02 0.02 -0.04 1.41 1.35