============================================================================= 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 -4.255 -2.238 4.542 -99.200 -91.000 TRP 4 1.040 -0.620 -2.499 4.923 -99.200 -91.000 TRP6 4 1.020 0.924 -1.990 6.675 -99.200 -91.000 HIS 7 0.900 -5.817 1.762 2.423 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cb3A34 ILE 1 H -0.21 0.00 0.05 -0.55 8.25 7.54 1cb3A34 ILE 1 HA -0.46 -0.03 0.21 -0.75 4.18 3.14 1cb3A34 ILE 1 HB -0.30 0.03 0.10 -0.04 1.89 1.67 1cb3A34 ILE 1 HG12 -2.41 -0.03 0.03 -0.04 1.49 -0.97 1cb3A34 ILE 1 HG13 -0.84 0.05 0.04 -0.04 1.21 0.41 1cb3A34 ILE 1 HG23 -0.18 -0.02 -0.21 -0.04 0.93 0.48 1cb3A34 ILE 1 HD13 -0.54 0.01 -0.01 -0.04 0.88 0.30 1cb3A34 ASP 2 H -0.08 0.15 0.02 -0.55 8.40 7.94 1cb3A34 ASP 2 HA 0.03 0.06 0.38 -0.75 4.63 4.34 1cb3A34 ASP 2 HB2 0.12 0.06 -0.66 -0.04 2.71 2.19 1cb3A34 ASP 2 HB3 0.15 0.04 0.14 -0.04 2.70 2.99 1cb3A34 TYR 3 H 0.25 0.82 0.44 -0.55 8.29 9.25 1cb3A34 TYR 3 HA 0.03 0.12 0.49 -0.75 4.56 4.45 1cb3A34 TYR 3 HB2 -0.98 0.04 0.01 -0.04 3.06 2.08 1cb3A34 TYR 3 HB3 -0.12 0.03 0.14 -0.04 2.98 2.99 1cb3A34 TYR 3 HD2 -0.72 0.09 -0.01 -0.04 7.15 6.47 1cb3A34 TYR 3 HE2 -0.26 0.01 0.05 -0.04 6.85 6.62 1cb3A34 TRP 4 H -1.63 0.20 -0.13 -0.55 7.97 5.87 1cb3A34 TRP 4 HA -0.38 -0.01 0.30 -0.75 4.62 3.77 1cb3A34 TRP 4 HB2 -0.40 -0.12 -0.13 -0.04 3.23 2.55 1cb3A34 TRP 4 HB3 -0.24 0.08 -0.08 -0.04 3.23 2.95 1cb3A34 TRP 4 HD1 -1.81 0.06 0.08 -0.04 7.22 5.51 1cb3A34 TRP 4 HE1 0.04 0.06 0.06 -0.04 10.20 10.32 1cb3A34 TRP 4 HE3 -0.10 0.01 -0.01 -0.04 7.59 7.46 1cb3A34 TRP 4 HZ2 0.05 0.02 0.02 -0.04 7.44 7.49 1cb3A34 TRP 4 HZ3 -0.02 0.02 0.00 -0.04 7.13 7.09 1cb3A34 TRP 4 HH2 0.01 0.02 0.01 -0.04 7.19 7.19 1cb3A34 LEU 5 H 0.07 -0.01 -0.68 -0.55 8.37 7.20 1cb3A34 LEU 5 HA 0.09 -0.01 0.30 -0.75 4.35 3.98 1cb3A34 LEU 5 HB2 0.05 -0.08 0.04 -0.04 1.64 1.60 1cb3A34 LEU 5 HB3 0.08 0.15 0.05 -0.04 1.64 1.88 1cb3A34 LEU 5 HG 0.08 0.09 -0.41 -0.04 1.64 1.36 1cb3A34 LEU 5 HD13 0.04 -0.01 0.00 -0.04 0.93 0.92 1cb3A34 LEU 5 HD23 0.05 -0.01 -0.01 -0.04 0.89 0.88 1cb3A34 ALA 6 H 0.29 0.54 -0.01 -0.55 8.40 8.66 1cb3A34 ALA 6 HA 0.09 0.09 0.58 -0.75 4.34 4.35 1cb3A34 ALA 6 HB3 0.14 -0.04 0.08 -0.04 1.41 1.55 1cb3A34 HIS 7 H 0.35 0.42 -0.69 -0.55 8.41 7.95 1cb3A34 HIS 7 HA 0.02 0.20 0.79 -0.75 4.63 4.88 1cb3A34 HIS 7 HB2 0.04 -0.15 0.06 -0.04 3.26 3.17 1cb3A34 HIS 7 HB3 0.02 0.02 0.04 -0.04 3.20 3.24 1cb3A34 HIS 7 HD2 -0.01 0.01 -0.08 -0.04 6.97 6.84 1cb3A34 HIS 7 HE1 0.15 -0.01 -0.05 -0.04 7.75 7.80 1cb3A34 LYS 8 H 0.05 -0.05 0.10 -0.55 8.42 7.96 1cb3A34 LYS 8 HA -0.03 -0.08 0.33 -0.75 4.32 3.78 1cb3A34 LYS 8 HB2 0.06 0.45 -0.00 -0.04 1.87 2.34 1cb3A34 LYS 8 HB3 0.06 -0.18 0.20 -0.04 1.79 1.82 1cb3A34 LYS 8 HG2 0.09 -0.18 -0.02 -0.04 1.46 1.31 1cb3A34 LYS 8 HG3 0.11 0.27 -0.25 -0.04 1.46 1.56 1cb3A34 LYS 8 HD2 0.14 0.00 -0.11 -0.04 1.69 1.68 1cb3A34 LYS 8 HD3 0.12 -0.03 0.00 -0.04 1.68 1.73 1cb3A34 LYS 8 HE2 0.34 -0.01 0.00 -0.04 2.99 3.27 1cb3A34 LYS 8 HE3 0.52 -0.12 -0.09 -0.04 2.99 3.25 1cb3A34 ALA 9 H 0.03 0.06 0.19 -0.55 8.40 8.13 1cb3A34 ALA 9 HA -0.00 0.07 0.63 -0.75 4.34 4.29 1cb3A34 ALA 9 HB3 0.01 -0.02 0.09 -0.04 1.41 1.45 1cb3A34 LEU 10 H -0.00 0.02 0.11 -0.55 8.37 7.95 1cb3A34 LEU 10 HA -0.00 0.02 0.36 -0.75 4.35 3.97 1cb3A34 LEU 10 HB2 -0.01 -0.07 0.15 -0.04 1.64 1.67 1cb3A34 LEU 10 HB3 -0.00 0.36 -0.44 -0.04 1.64 1.51 1cb3A34 LEU 10 HG -0.02 0.08 -0.26 -0.04 1.64 1.40 1cb3A34 LEU 10 HD13 -0.03 -0.01 0.02 -0.04 0.93 0.87 1cb3A34 LEU 10 HD23 -0.03 0.06 -0.26 -0.04 0.89 0.62 1cb3A34 ALA 11 H -0.00 -0.03 0.07 -0.55 8.40 7.90 1cb3A34 ALA 11 HA -0.01 0.02 0.22 -0.75 4.34 3.82 1cb3A34 ALA 11 HB3 -0.01 0.06 -0.09 -0.04 1.41 1.33