============================================================================= 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 -4.408 -2.092 4.486 -99.200 -91.000 TRP 4 1.040 -0.703 -2.096 4.964 -99.200 -91.000 TRP6 4 1.020 0.795 -1.410 6.697 -99.200 -91.000 HIS 7 0.900 -5.996 1.835 2.143 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cb3A35 ILE 1 H -0.24 0.00 0.05 -0.55 8.25 7.52 1cb3A35 ILE 1 HA -0.61 -0.01 0.20 -0.75 4.18 3.01 1cb3A35 ILE 1 HB -0.31 0.03 0.08 -0.04 1.89 1.65 1cb3A35 ILE 1 HG12 -0.69 0.04 -0.02 -0.04 1.49 0.78 1cb3A35 ILE 1 HG13 -2.27 -0.02 0.01 -0.04 1.21 -1.11 1cb3A35 ILE 1 HG23 -0.14 -0.03 -0.24 -0.04 0.93 0.48 1cb3A35 ILE 1 HD13 -0.73 0.01 0.02 -0.04 0.88 0.15 1cb3A35 ASP 2 H -0.09 0.14 0.02 -0.55 8.40 7.92 1cb3A35 ASP 2 HA 0.02 0.05 0.38 -0.75 4.63 4.32 1cb3A35 ASP 2 HB2 0.06 0.01 -0.07 -0.04 2.71 2.67 1cb3A35 ASP 2 HB3 0.17 0.19 -0.09 -0.04 2.70 2.94 1cb3A35 TYR 3 H 0.19 0.69 0.51 -0.55 8.29 9.13 1cb3A35 TYR 3 HA -0.02 0.09 0.50 -0.75 4.56 4.38 1cb3A35 TYR 3 HB2 -1.42 0.03 0.01 -0.04 3.06 1.65 1cb3A35 TYR 3 HB3 -0.20 0.01 0.14 -0.04 2.98 2.89 1cb3A35 TYR 3 HD2 -0.57 0.03 0.01 -0.04 7.15 6.58 1cb3A35 TYR 3 HE2 -0.33 0.03 0.06 -0.04 6.85 6.57 1cb3A35 TRP 4 H -1.57 0.23 -0.11 -0.55 7.97 5.97 1cb3A35 TRP 4 HA -0.23 0.16 0.25 -0.75 4.62 4.05 1cb3A35 TRP 4 HB2 -0.37 -0.16 -0.15 -0.04 3.23 2.51 1cb3A35 TRP 4 HB3 -0.20 0.07 -0.12 -0.04 3.23 2.95 1cb3A35 TRP 4 HD1 -1.86 0.12 0.11 -0.04 7.22 5.56 1cb3A35 TRP 4 HE1 -0.01 0.03 0.06 -0.04 10.20 10.25 1cb3A35 TRP 4 HE3 -0.07 0.01 -0.03 -0.04 7.59 7.45 1cb3A35 TRP 4 HZ2 0.05 0.01 0.02 -0.04 7.44 7.47 1cb3A35 TRP 4 HZ3 -0.01 0.00 -0.00 -0.04 7.13 7.08 1cb3A35 TRP 4 HH2 0.01 0.00 0.01 -0.04 7.19 7.17 1cb3A35 LEU 5 H 0.10 -0.00 -0.67 -0.55 8.37 7.24 1cb3A35 LEU 5 HA 0.10 -0.03 0.28 -0.75 4.35 3.95 1cb3A35 LEU 5 HB2 0.05 -0.07 0.04 -0.04 1.64 1.61 1cb3A35 LEU 5 HB3 0.09 0.17 0.04 -0.04 1.64 1.90 1cb3A35 LEU 5 HG 0.09 0.08 -0.37 -0.04 1.64 1.40 1cb3A35 LEU 5 HD13 0.05 -0.02 -0.02 -0.04 0.93 0.90 1cb3A35 LEU 5 HD23 0.05 0.00 -0.00 -0.04 0.89 0.90 1cb3A35 ALA 6 H 0.29 0.58 -0.04 -0.55 8.40 8.69 1cb3A35 ALA 6 HA 0.08 0.08 0.63 -0.75 4.34 4.38 1cb3A35 ALA 6 HB3 0.11 -0.02 0.08 -0.04 1.41 1.53 1cb3A35 HIS 7 H 0.37 0.51 -0.59 -0.55 8.41 8.16 1cb3A35 HIS 7 HA 0.01 0.23 0.84 -0.75 4.63 4.95 1cb3A35 HIS 7 HB2 0.06 -0.11 0.02 -0.04 3.26 3.19 1cb3A35 HIS 7 HB3 -0.00 -0.01 0.07 -0.04 3.20 3.21 1cb3A35 HIS 7 HD2 -0.04 -0.00 -0.06 -0.04 6.97 6.82 1cb3A35 HIS 7 HE1 0.13 -0.00 -0.04 -0.04 7.75 7.79 1cb3A35 LYS 8 H 0.06 0.20 -0.28 -0.55 8.42 7.83 1cb3A35 LYS 8 HA 0.03 0.16 0.81 -0.75 4.32 4.58 1cb3A35 LYS 8 HB2 0.05 0.06 -0.04 -0.04 1.87 1.90 1cb3A35 LYS 8 HB3 0.06 -0.17 0.11 -0.04 1.79 1.75 1cb3A35 LYS 8 HG2 0.13 0.09 -0.46 -0.04 1.46 1.17 1cb3A35 LYS 8 HG3 0.11 0.28 -0.10 -0.04 1.46 1.71 1cb3A35 LYS 8 HD2 0.09 -0.01 -0.05 -0.04 1.69 1.68 1cb3A35 LYS 8 HD3 0.13 -0.06 -0.04 -0.04 1.68 1.66 1cb3A35 LYS 8 HE2 0.18 0.00 -0.64 -0.04 2.99 2.49 1cb3A35 LYS 8 HE3 0.11 -0.04 -0.13 -0.04 2.99 2.89 1cb3A35 ALA 9 H 0.03 0.13 0.05 -0.55 8.40 8.06 1cb3A35 ALA 9 HA 0.00 0.08 0.39 -0.75 4.34 4.06 1cb3A35 ALA 9 HB3 0.02 -0.00 0.18 -0.04 1.41 1.57 1cb3A35 LEU 10 H -0.00 0.88 -0.10 -0.55 8.37 8.60 1cb3A35 LEU 10 HA 0.00 0.07 0.69 -0.75 4.35 4.36 1cb3A35 LEU 10 HB2 0.01 -0.08 -0.42 -0.04 1.64 1.12 1cb3A35 LEU 10 HB3 -0.00 0.07 0.10 -0.04 1.64 1.77 1cb3A35 LEU 10 HG -0.00 -0.02 -0.01 -0.04 1.64 1.57 1cb3A35 LEU 10 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.87 1cb3A35 LEU 10 HD23 0.00 -0.00 0.00 -0.04 0.89 0.85 1cb3A35 ALA 11 H -0.01 0.06 -0.08 -0.55 8.40 7.83 1cb3A35 ALA 11 HA -0.02 0.02 0.19 -0.75 4.34 3.78 1cb3A35 ALA 11 HB3 -0.02 0.03 -0.06 -0.04 1.41 1.32