============================================================================= 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 -4.564 -2.377 4.361 -99.200 -91.000 TRP 4 1.040 -0.894 -2.246 4.966 -99.200 -91.000 TRP6 4 1.020 0.536 -1.558 6.754 -99.200 -91.000 HIS 7 0.900 -5.445 1.825 2.445 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cb3A30 ILE 1 H -0.24 0.00 0.05 -0.55 8.25 7.51 1cb3A30 ILE 1 HA -0.59 -0.03 0.20 -0.75 4.18 3.01 1cb3A30 ILE 1 HB -0.32 0.04 0.09 -0.04 1.89 1.65 1cb3A30 ILE 1 HG12 -2.48 -0.04 0.02 -0.04 1.49 -1.05 1cb3A30 ILE 1 HG13 -0.93 0.05 0.03 -0.04 1.21 0.32 1cb3A30 ILE 1 HG23 -0.17 -0.03 -0.22 -0.04 0.93 0.47 1cb3A30 ILE 1 HD13 -0.53 0.01 -0.02 -0.04 0.88 0.30 1cb3A30 ASP 2 H -0.10 0.15 0.02 -0.55 8.40 7.93 1cb3A30 ASP 2 HA 0.02 0.06 0.38 -0.75 4.63 4.34 1cb3A30 ASP 2 HB2 0.21 0.11 0.24 -0.04 2.71 3.23 1cb3A30 ASP 2 HB3 0.10 0.03 0.05 -0.04 2.70 2.85 1cb3A30 TYR 3 H 0.24 0.77 0.45 -0.55 8.29 9.19 1cb3A30 TYR 3 HA 0.11 0.12 0.50 -0.75 4.56 4.54 1cb3A30 TYR 3 HB2 -0.31 0.03 0.01 -0.04 3.06 2.74 1cb3A30 TYR 3 HB3 -0.01 0.04 0.13 -0.04 2.98 3.10 1cb3A30 TYR 3 HD2 -1.02 0.05 0.00 -0.04 7.15 6.14 1cb3A30 TYR 3 HE2 -0.36 0.02 0.04 -0.04 6.85 6.51 1cb3A30 TRP 4 H -1.67 0.23 -0.11 -0.55 7.97 5.87 1cb3A30 TRP 4 HA -0.39 0.05 0.28 -0.75 4.62 3.80 1cb3A30 TRP 4 HB2 -0.40 -0.10 -0.13 -0.04 3.23 2.55 1cb3A30 TRP 4 HB3 -0.23 0.07 -0.07 -0.04 3.23 2.96 1cb3A30 TRP 4 HD1 -1.96 0.09 0.09 -0.04 7.22 5.39 1cb3A30 TRP 4 HE1 -0.03 0.06 0.06 -0.04 10.20 10.24 1cb3A30 TRP 4 HE3 -0.09 -0.01 -0.02 -0.04 7.59 7.43 1cb3A30 TRP 4 HZ2 0.04 0.03 0.01 -0.04 7.44 7.47 1cb3A30 TRP 4 HZ3 -0.02 0.03 -0.01 -0.04 7.13 7.09 1cb3A30 TRP 4 HH2 0.00 0.03 -0.00 -0.04 7.19 7.18 1cb3A30 LEU 5 H 0.09 0.05 -0.64 -0.55 8.37 7.32 1cb3A30 LEU 5 HA 0.10 0.00 0.32 -0.75 4.35 4.02 1cb3A30 LEU 5 HB2 0.05 -0.05 0.06 -0.04 1.64 1.66 1cb3A30 LEU 5 HB3 0.10 0.20 0.06 -0.04 1.64 1.96 1cb3A30 LEU 5 HG 0.10 0.06 -0.36 -0.04 1.64 1.40 1cb3A30 LEU 5 HD13 0.05 -0.01 -0.01 -0.04 0.93 0.92 1cb3A30 LEU 5 HD23 0.06 0.02 0.01 -0.04 0.89 0.93 1cb3A30 ALA 6 H 0.35 0.67 -0.08 -0.55 8.40 8.79 1cb3A30 ALA 6 HA 0.08 0.10 0.61 -0.75 4.34 4.38 1cb3A30 ALA 6 HB3 0.04 -0.01 0.09 -0.04 1.41 1.49 1cb3A30 HIS 7 H 0.35 0.93 -0.32 -0.55 8.41 8.82 1cb3A30 HIS 7 HA 0.00 0.20 0.90 -0.75 4.63 4.98 1cb3A30 HIS 7 HB2 -0.08 -0.05 0.01 -0.04 3.26 3.10 1cb3A30 HIS 7 HB3 -0.05 0.00 0.01 -0.04 3.20 3.12 1cb3A30 HIS 7 HD2 -0.00 0.02 -0.09 -0.04 6.97 6.85 1cb3A30 HIS 7 HE1 0.18 0.01 -0.07 -0.04 7.75 7.83 1cb3A30 LYS 8 H 0.16 0.77 0.18 -0.55 8.42 8.97 1cb3A30 LYS 8 HA 0.06 0.08 0.58 -0.75 4.32 4.29 1cb3A30 LYS 8 HB2 0.15 0.00 0.14 -0.04 1.87 2.12 1cb3A30 LYS 8 HB3 0.22 -0.07 0.04 -0.04 1.79 1.94 1cb3A30 LYS 8 HG2 0.17 0.18 -0.28 -0.04 1.46 1.49 1cb3A30 LYS 8 HG3 0.11 0.09 -0.28 -0.04 1.46 1.33 1cb3A30 LYS 8 HD2 0.23 -0.05 -0.07 -0.04 1.69 1.77 1cb3A30 LYS 8 HD3 0.12 -0.05 -0.14 -0.04 1.68 1.57 1cb3A30 LYS 8 HE2 0.07 0.05 -0.06 -0.04 2.99 3.02 1cb3A30 LYS 8 HE3 0.10 -0.01 -0.00 -0.04 2.99 3.03 1cb3A30 ALA 9 H 0.06 0.11 -0.82 -0.55 8.40 7.20 1cb3A30 ALA 9 HA 0.04 0.15 0.61 -0.75 4.34 4.38 1cb3A30 ALA 9 HB3 0.03 0.03 -0.02 -0.04 1.41 1.41 1cb3A30 LEU 10 H 0.02 0.16 -0.16 -0.55 8.37 7.84 1cb3A30 LEU 10 HA 0.01 0.14 0.62 -0.75 4.35 4.37 1cb3A30 LEU 10 HB2 -0.01 -0.05 0.03 -0.04 1.64 1.57 1cb3A30 LEU 10 HB3 -0.00 0.08 -0.03 -0.04 1.64 1.65 1cb3A30 LEU 10 HG -0.01 -0.02 0.03 -0.04 1.64 1.59 1cb3A30 LEU 10 HD13 -0.00 0.02 0.13 -0.04 0.93 1.04 1cb3A30 LEU 10 HD23 -0.00 -0.01 -0.04 -0.04 0.89 0.79 1cb3A30 ALA 11 H 0.03 -0.01 -0.61 -0.55 8.40 7.26 1cb3A30 ALA 11 HA 0.03 0.04 0.09 -0.75 4.34 3.75 1cb3A30 ALA 11 HB3 0.02 0.01 -0.27 -0.04 1.41 1.12