============================================================================= 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 -4.288 -2.212 4.534 -99.200 -91.000 TRP 4 1.040 -0.583 -2.355 4.898 -99.200 -91.000 TRP6 4 1.020 1.002 -1.793 6.598 -99.200 -91.000 HIS 7 0.900 -5.950 1.759 2.313 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cb3A9 ILE 1 H -0.23 0.00 0.05 -0.55 8.25 7.52 1cb3A9 ILE 1 HA -0.57 -0.02 0.21 -0.75 4.18 3.04 1cb3A9 ILE 1 HB -0.32 0.04 0.09 -0.04 1.89 1.66 1cb3A9 ILE 1 HG12 -0.74 0.03 0.00 -0.04 1.49 0.75 1cb3A9 ILE 1 HG13 -2.41 -0.03 0.03 -0.04 1.21 -1.24 1cb3A9 ILE 1 HG23 -0.16 -0.02 -0.21 -0.04 0.93 0.49 1cb3A9 ILE 1 HD13 -0.72 0.02 0.03 -0.04 0.88 0.17 1cb3A9 ASP 2 H -0.09 0.14 0.03 -0.55 8.40 7.93 1cb3A9 ASP 2 HA 0.02 0.05 0.38 -0.75 4.63 4.33 1cb3A9 ASP 2 HB2 0.07 -0.02 -0.28 -0.04 2.71 2.45 1cb3A9 ASP 2 HB3 0.19 0.05 0.27 -0.04 2.70 3.17 1cb3A9 TYR 3 H 0.22 0.75 0.48 -0.55 8.29 9.18 1cb3A9 TYR 3 HA 0.00 0.11 0.50 -0.75 4.56 4.42 1cb3A9 TYR 3 HB2 -1.38 0.04 0.01 -0.04 3.06 1.70 1cb3A9 TYR 3 HB3 -0.18 0.03 0.14 -0.04 2.98 2.92 1cb3A9 TYR 3 HD2 -0.57 0.05 0.02 -0.04 7.15 6.61 1cb3A9 TYR 3 HE2 -0.28 0.03 0.06 -0.04 6.85 6.61 1cb3A9 TRP 4 H -1.64 0.24 -0.09 -0.55 7.97 5.93 1cb3A9 TRP 4 HA -0.28 -0.02 0.36 -0.75 4.62 3.93 1cb3A9 TRP 4 HB2 -0.38 -0.12 -0.11 -0.04 3.23 2.57 1cb3A9 TRP 4 HB3 -0.21 0.08 -0.04 -0.04 3.23 3.01 1cb3A9 TRP 4 HD1 -1.86 0.10 0.11 -0.04 7.22 5.53 1cb3A9 TRP 4 HE1 0.01 0.06 0.07 -0.04 10.20 10.29 1cb3A9 TRP 4 HE3 -0.08 -0.01 0.00 -0.04 7.59 7.45 1cb3A9 TRP 4 HZ2 0.05 0.02 0.02 -0.04 7.44 7.49 1cb3A9 TRP 4 HZ3 -0.02 0.01 -0.00 -0.04 7.13 7.08 1cb3A9 TRP 4 HH2 0.01 0.02 0.00 -0.04 7.19 7.18 1cb3A9 LEU 5 H 0.10 0.01 -0.56 -0.55 8.37 7.37 1cb3A9 LEU 5 HA 0.10 -0.02 0.31 -0.75 4.35 3.98 1cb3A9 LEU 5 HB2 0.05 -0.08 0.05 -0.04 1.64 1.62 1cb3A9 LEU 5 HB3 0.09 0.16 0.05 -0.04 1.64 1.89 1cb3A9 LEU 5 HG 0.08 0.08 -0.39 -0.04 1.64 1.37 1cb3A9 LEU 5 HD13 0.04 -0.02 -0.00 -0.04 0.93 0.91 1cb3A9 LEU 5 HD23 0.05 0.00 -0.01 -0.04 0.89 0.89 1cb3A9 ALA 6 H 0.28 0.62 -0.04 -0.55 8.40 8.71 1cb3A9 ALA 6 HA 0.09 0.07 0.59 -0.75 4.34 4.34 1cb3A9 ALA 6 HB3 0.13 -0.02 0.08 -0.04 1.41 1.57 1cb3A9 HIS 7 H 0.36 0.45 -0.49 -0.55 8.41 8.18 1cb3A9 HIS 7 HA 0.02 0.21 0.86 -0.75 4.63 4.96 1cb3A9 HIS 7 HB2 0.07 -0.26 0.03 -0.04 3.26 3.06 1cb3A9 HIS 7 HB3 0.01 0.06 -0.03 -0.04 3.20 3.21 1cb3A9 HIS 7 HD2 -0.03 0.02 -0.07 -0.04 6.97 6.85 1cb3A9 HIS 7 HE1 0.14 -0.00 -0.05 -0.04 7.75 7.79 1cb3A9 LYS 8 H 0.06 -0.08 0.17 -0.55 8.42 8.02 1cb3A9 LYS 8 HA -0.02 -0.09 0.31 -0.75 4.32 3.76 1cb3A9 LYS 8 HB2 0.06 0.21 -0.27 -0.04 1.87 1.83 1cb3A9 LYS 8 HB3 0.07 -0.19 0.17 -0.04 1.79 1.79 1cb3A9 LYS 8 HG2 0.17 -0.16 -0.10 -0.04 1.46 1.33 1cb3A9 LYS 8 HG3 0.11 0.26 -0.19 -0.04 1.46 1.60 1cb3A9 LYS 8 HD2 0.08 0.04 -0.04 -0.04 1.69 1.74 1cb3A9 LYS 8 HD3 0.11 -0.07 -0.01 -0.04 1.68 1.68 1cb3A9 LYS 8 HE2 0.15 -0.06 -0.31 -0.04 2.99 2.73 1cb3A9 LYS 8 HE3 0.09 -0.01 -0.06 -0.04 2.99 2.97 1cb3A9 ALA 9 H 0.03 -0.00 0.17 -0.55 8.40 8.05 1cb3A9 ALA 9 HA -0.02 0.07 0.50 -0.75 4.34 4.13 1cb3A9 ALA 9 HB3 0.01 -0.03 0.11 -0.04 1.41 1.46 1cb3A9 LEU 10 H 0.01 -0.07 0.06 -0.55 8.37 7.83 1cb3A9 LEU 10 HA -0.00 -0.09 0.35 -0.75 4.35 3.85 1cb3A9 LEU 10 HB2 0.01 -0.07 0.13 -0.04 1.64 1.67 1cb3A9 LEU 10 HB3 -0.00 0.10 -0.05 -0.04 1.64 1.64 1cb3A9 LEU 10 HG 0.00 0.00 0.01 -0.04 1.64 1.61 1cb3A9 LEU 10 HD13 -0.01 0.01 0.03 -0.04 0.93 0.92 1cb3A9 LEU 10 HD23 0.00 -0.02 0.03 -0.04 0.89 0.87 1cb3A9 ALA 11 H -0.01 0.00 0.11 -0.55 8.40 7.95 1cb3A9 ALA 11 HA -0.04 0.07 0.21 -0.75 4.34 3.82 1cb3A9 ALA 11 HB3 -0.03 0.07 -0.17 -0.04 1.41 1.24