============================================================================= 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 -4.655 -2.699 4.309 -99.200 -91.000 TRP 4 1.040 -1.000 -2.442 4.968 -99.200 -91.000 TRP6 4 1.020 0.379 -1.809 6.817 -99.200 -91.000 HIS 7 0.900 -5.139 1.878 2.650 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cb3A22 ILE 1 H -0.24 0.00 0.05 -0.55 8.25 7.51 1cb3A22 ILE 1 HA -0.63 -0.02 0.21 -0.75 4.18 2.98 1cb3A22 ILE 1 HB -0.32 0.03 0.09 -0.04 1.89 1.65 1cb3A22 ILE 1 HG12 -2.45 -0.03 0.03 -0.04 1.49 -1.01 1cb3A22 ILE 1 HG13 -0.93 0.05 0.04 -0.04 1.21 0.32 1cb3A22 ILE 1 HG23 -0.15 -0.02 -0.23 -0.04 0.93 0.49 1cb3A22 ILE 1 HD13 -0.51 0.01 -0.01 -0.04 0.88 0.33 1cb3A22 ASP 2 H -0.08 0.14 0.02 -0.55 8.40 7.93 1cb3A22 ASP 2 HA 0.04 0.05 0.38 -0.75 4.63 4.35 1cb3A22 ASP 2 HB2 0.09 -0.02 -0.26 -0.04 2.71 2.48 1cb3A22 ASP 2 HB3 0.26 0.07 0.27 -0.04 2.70 3.26 1cb3A22 TYR 3 H 0.31 0.74 0.44 -0.55 8.29 9.23 1cb3A22 TYR 3 HA 0.22 0.12 0.51 -0.75 4.56 4.65 1cb3A22 TYR 3 HB2 0.10 0.04 0.01 -0.04 3.06 3.17 1cb3A22 TYR 3 HB3 0.08 0.02 0.13 -0.04 2.98 3.17 1cb3A22 TYR 3 HD2 -0.85 0.05 0.05 -0.04 7.15 6.36 1cb3A22 TYR 3 HE2 -0.41 0.02 0.06 -0.04 6.85 6.48 1cb3A22 TRP 4 H -1.62 0.20 -0.09 -0.55 7.97 5.91 1cb3A22 TRP 4 HA -0.48 0.04 0.31 -0.75 4.62 3.73 1cb3A22 TRP 4 HB2 -0.38 -0.13 -0.13 -0.04 3.23 2.55 1cb3A22 TRP 4 HB3 -0.23 0.06 -0.05 -0.04 3.23 2.97 1cb3A22 TRP 4 HD1 -1.99 0.10 0.09 -0.04 7.22 5.38 1cb3A22 TRP 4 HE1 -0.06 0.05 0.07 -0.04 10.20 10.22 1cb3A22 TRP 4 HE3 -0.10 -0.02 0.00 -0.04 7.59 7.43 1cb3A22 TRP 4 HZ2 0.03 0.02 0.02 -0.04 7.44 7.47 1cb3A22 TRP 4 HZ3 -0.03 0.02 0.00 -0.04 7.13 7.08 1cb3A22 TRP 4 HH2 -0.01 0.02 0.01 -0.04 7.19 7.17 1cb3A22 LEU 5 H 0.13 0.00 -0.57 -0.55 8.37 7.39 1cb3A22 LEU 5 HA 0.12 -0.04 0.32 -0.75 4.35 3.99 1cb3A22 LEU 5 HB2 0.06 -0.08 0.05 -0.04 1.64 1.64 1cb3A22 LEU 5 HB3 0.12 0.20 0.04 -0.04 1.64 1.96 1cb3A22 LEU 5 HG 0.09 0.08 -0.40 -0.04 1.64 1.37 1cb3A22 LEU 5 HD13 0.05 -0.02 -0.01 -0.04 0.93 0.91 1cb3A22 LEU 5 HD23 0.06 0.00 -0.00 -0.04 0.89 0.90 1cb3A22 ALA 6 H 0.36 0.72 -0.16 -0.55 8.40 8.77 1cb3A22 ALA 6 HA 0.04 0.08 0.57 -0.75 4.34 4.28 1cb3A22 ALA 6 HB3 -0.06 -0.03 0.09 -0.04 1.41 1.37 1cb3A22 HIS 7 H 0.32 0.75 -0.41 -0.55 8.41 8.52 1cb3A22 HIS 7 HA 0.00 0.26 0.88 -0.75 4.63 5.01 1cb3A22 HIS 7 HB2 -0.08 -0.22 0.19 -0.04 3.26 3.11 1cb3A22 HIS 7 HB3 -0.06 0.02 0.05 -0.04 3.20 3.18 1cb3A22 HIS 7 HD2 -0.00 0.00 -0.07 -0.04 6.97 6.85 1cb3A22 HIS 7 HE1 0.23 -0.04 -0.13 -0.04 7.75 7.76 1cb3A22 LYS 8 H 0.14 0.11 0.15 -0.55 8.42 8.26 1cb3A22 LYS 8 HA 0.09 -0.03 0.33 -0.75 4.32 3.95 1cb3A22 LYS 8 HB2 0.06 0.21 -0.27 -0.04 1.87 1.84 1cb3A22 LYS 8 HB3 0.07 -0.13 0.16 -0.04 1.79 1.85 1cb3A22 LYS 8 HG2 0.14 0.08 -0.10 -0.04 1.46 1.54 1cb3A22 LYS 8 HG3 0.09 0.08 -0.07 -0.04 1.46 1.52 1cb3A22 LYS 8 HD2 0.09 0.00 -0.02 -0.04 1.69 1.73 1cb3A22 LYS 8 HD3 0.13 -0.02 0.04 -0.04 1.68 1.78 1cb3A22 LYS 8 HE2 0.33 -0.04 -0.05 -0.04 2.99 3.19 1cb3A22 LYS 8 HE3 0.20 0.04 -0.40 -0.04 2.99 2.79 1cb3A22 ALA 9 H 0.04 0.08 0.13 -0.55 8.40 8.11 1cb3A22 ALA 9 HA 0.01 0.11 0.58 -0.75 4.34 4.28 1cb3A22 ALA 9 HB3 0.02 -0.02 0.16 -0.04 1.41 1.53 1cb3A22 LEU 10 H 0.02 0.75 -0.59 -0.55 8.37 8.00 1cb3A22 LEU 10 HA 0.00 0.05 0.74 -0.75 4.35 4.38 1cb3A22 LEU 10 HB2 0.01 0.04 -0.13 -0.04 1.64 1.53 1cb3A22 LEU 10 HB3 -0.00 0.04 -0.03 -0.04 1.64 1.61 1cb3A22 LEU 10 HG 0.00 0.13 0.08 -0.04 1.64 1.81 1cb3A22 LEU 10 HD13 0.02 -0.04 -0.23 -0.04 0.93 0.63 1cb3A22 LEU 10 HD23 0.00 -0.02 -0.01 -0.04 0.89 0.82 1cb3A22 ALA 11 H -0.01 0.03 0.05 -0.55 8.40 7.92 1cb3A22 ALA 11 HA -0.03 0.21 0.57 -0.75 4.34 4.34 1cb3A22 ALA 11 HB3 -0.02 -0.00 0.06 -0.04 1.41 1.41