============================================================================= 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 -4.521 -2.257 4.465 -99.200 -91.000 TRP 4 1.040 -0.873 -2.287 5.036 -99.200 -91.000 TRP6 4 1.020 0.543 -1.656 6.855 -99.200 -91.000 HIS 7 0.900 -5.815 1.782 2.375 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cb3A3 ILE 1 H -0.21 0.00 0.05 -0.55 8.25 7.54 1cb3A3 ILE 1 HA -0.51 -0.01 0.21 -0.75 4.18 3.12 1cb3A3 ILE 1 HB -0.30 0.04 0.09 -0.04 1.89 1.68 1cb3A3 ILE 1 HG12 -0.72 0.03 -0.00 -0.04 1.49 0.76 1cb3A3 ILE 1 HG13 -2.37 -0.03 0.02 -0.04 1.21 -1.21 1cb3A3 ILE 1 HG23 -0.14 -0.03 -0.21 -0.04 0.93 0.51 1cb3A3 ILE 1 HD13 -0.71 0.02 0.03 -0.04 0.88 0.17 1cb3A3 ASP 2 H -0.07 0.15 0.03 -0.55 8.40 7.96 1cb3A3 ASP 2 HA 0.03 0.06 0.39 -0.75 4.63 4.35 1cb3A3 ASP 2 HB2 0.12 0.01 -0.57 -0.04 2.71 2.23 1cb3A3 ASP 2 HB3 0.17 0.04 0.18 -0.04 2.70 3.04 1cb3A3 TYR 3 H 0.29 0.78 0.50 -0.55 8.29 9.32 1cb3A3 TYR 3 HA 0.03 0.11 0.52 -0.75 4.56 4.46 1cb3A3 TYR 3 HB2 -0.80 0.03 0.03 -0.04 3.06 2.28 1cb3A3 TYR 3 HB3 -0.10 0.03 0.14 -0.04 2.98 3.01 1cb3A3 TYR 3 HD2 -0.85 0.07 0.03 -0.04 7.15 6.36 1cb3A3 TYR 3 HE2 -0.24 0.04 0.04 -0.04 6.85 6.65 1cb3A3 TRP 4 H -1.61 0.25 -0.11 -0.55 7.97 5.95 1cb3A3 TRP 4 HA -0.40 0.08 0.32 -0.75 4.62 3.87 1cb3A3 TRP 4 HB2 -0.39 -0.12 -0.11 -0.04 3.23 2.57 1cb3A3 TRP 4 HB3 -0.24 0.06 -0.05 -0.04 3.23 2.96 1cb3A3 TRP 4 HD1 -1.75 0.09 0.11 -0.04 7.22 5.62 1cb3A3 TRP 4 HE1 0.06 0.05 0.06 -0.04 10.20 10.33 1cb3A3 TRP 4 HE3 -0.10 -0.04 -0.03 -0.04 7.59 7.39 1cb3A3 TRP 4 HZ2 0.05 0.02 0.01 -0.04 7.44 7.47 1cb3A3 TRP 4 HZ3 -0.02 0.02 -0.04 -0.04 7.13 7.05 1cb3A3 TRP 4 HH2 0.01 0.02 -0.01 -0.04 7.19 7.17 1cb3A3 LEU 5 H 0.05 0.02 -0.76 -0.55 8.37 7.13 1cb3A3 LEU 5 HA 0.08 -0.02 0.31 -0.75 4.35 3.97 1cb3A3 LEU 5 HB2 0.04 -0.07 0.01 -0.04 1.64 1.59 1cb3A3 LEU 5 HB3 0.10 0.09 0.09 -0.04 1.64 1.87 1cb3A3 LEU 5 HG 0.05 0.01 -0.00 -0.04 1.64 1.66 1cb3A3 LEU 5 HD13 0.05 0.00 -0.07 -0.04 0.93 0.88 1cb3A3 LEU 5 HD23 0.02 -0.02 0.02 -0.04 0.89 0.86 1cb3A3 ALA 6 H 0.29 0.63 -0.03 -0.55 8.40 8.74 1cb3A3 ALA 6 HA 0.09 0.08 0.61 -0.75 4.34 4.36 1cb3A3 ALA 6 HB3 0.16 -0.02 0.08 -0.04 1.41 1.59 1cb3A3 HIS 7 H 0.35 0.53 -0.40 -0.55 8.41 8.34 1cb3A3 HIS 7 HA 0.01 0.14 0.88 -0.75 4.63 4.90 1cb3A3 HIS 7 HB2 -0.06 -0.13 0.01 -0.04 3.26 3.04 1cb3A3 HIS 7 HB3 -0.02 0.04 -0.04 -0.04 3.20 3.13 1cb3A3 HIS 7 HD2 0.04 0.03 -0.09 -0.04 6.97 6.90 1cb3A3 HIS 7 HE1 0.15 -0.00 -0.04 -0.04 7.75 7.81 1cb3A3 LYS 8 H 0.12 0.49 0.27 -0.55 8.42 8.74 1cb3A3 LYS 8 HA 0.14 -0.05 0.28 -0.75 4.32 3.94 1cb3A3 LYS 8 HB2 0.06 0.12 -0.26 -0.04 1.87 1.74 1cb3A3 LYS 8 HB3 0.07 -0.14 0.16 -0.04 1.79 1.85 1cb3A3 LYS 8 HG2 0.12 0.30 -0.04 -0.04 1.46 1.80 1cb3A3 LYS 8 HG3 0.07 0.08 -0.11 -0.04 1.46 1.46 1cb3A3 LYS 8 HD2 0.07 0.02 -0.01 -0.04 1.69 1.73 1cb3A3 LYS 8 HD3 0.07 -0.04 0.01 -0.04 1.68 1.67 1cb3A3 LYS 8 HE2 0.19 -0.01 -0.01 -0.04 2.99 3.11 1cb3A3 LYS 8 HE3 0.18 -0.05 -0.22 -0.04 2.99 2.86 1cb3A3 ALA 9 H 0.05 0.07 0.15 -0.55 8.40 8.12 1cb3A3 ALA 9 HA 0.01 -0.01 0.35 -0.75 4.34 3.93 1cb3A3 ALA 9 HB3 0.02 -0.02 0.04 -0.04 1.41 1.41 1cb3A3 LEU 10 H 0.01 0.13 -0.38 -0.55 8.37 7.58 1cb3A3 LEU 10 HA -0.01 -0.06 0.37 -0.75 4.35 3.89 1cb3A3 LEU 10 HB2 -0.00 -0.05 -0.16 -0.04 1.64 1.39 1cb3A3 LEU 10 HB3 -0.04 0.21 -0.24 -0.04 1.64 1.52 1cb3A3 LEU 10 HG -0.03 0.05 -0.10 -0.04 1.64 1.52 1cb3A3 LEU 10 HD13 -0.01 -0.04 -0.04 -0.04 0.93 0.80 1cb3A3 LEU 10 HD23 -0.03 0.02 -0.03 -0.04 0.89 0.81 1cb3A3 ALA 11 H -0.02 0.05 0.01 -0.55 8.40 7.90 1cb3A3 ALA 11 HA -0.01 0.26 0.58 -0.75 4.34 4.41 1cb3A3 ALA 11 HB3 -0.01 0.01 0.02 -0.04 1.41 1.38