============================================================================= 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 -4.578 -2.339 4.365 -99.200 -91.000 TRP 4 1.040 -0.896 -2.209 4.974 -99.200 -91.000 TRP6 4 1.020 0.517 -1.499 6.766 -99.200 -91.000 HIS 7 0.900 -5.527 1.826 2.390 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cb3A14 ILE 1 H -0.24 0.00 0.05 -0.55 8.25 7.51 1cb3A14 ILE 1 HA -0.60 -0.02 0.20 -0.75 4.18 3.00 1cb3A14 ILE 1 HB -0.31 0.04 0.08 -0.04 1.89 1.66 1cb3A14 ILE 1 HG12 -0.71 0.04 -0.02 -0.04 1.49 0.76 1cb3A14 ILE 1 HG13 -2.33 -0.03 0.01 -0.04 1.21 -1.19 1cb3A14 ILE 1 HG23 -0.15 -0.03 -0.24 -0.04 0.93 0.47 1cb3A14 ILE 1 HD13 -0.73 0.02 0.02 -0.04 0.88 0.15 1cb3A14 ASP 2 H -0.09 0.15 0.02 -0.55 8.40 7.93 1cb3A14 ASP 2 HA 0.03 0.06 0.38 -0.75 4.63 4.34 1cb3A14 ASP 2 HB2 0.08 -0.00 -0.17 -0.04 2.71 2.57 1cb3A14 ASP 2 HB3 0.22 0.13 0.17 -0.04 2.70 3.18 1cb3A14 TYR 3 H 0.26 0.71 0.48 -0.55 8.29 9.19 1cb3A14 TYR 3 HA 0.08 0.11 0.50 -0.75 4.56 4.50 1cb3A14 TYR 3 HB2 -0.47 0.03 0.00 -0.04 3.06 2.59 1cb3A14 TYR 3 HB3 -0.04 0.03 0.13 -0.04 2.98 3.05 1cb3A14 TYR 3 HD2 -0.98 0.05 0.01 -0.04 7.15 6.19 1cb3A14 TYR 3 HE2 -0.33 0.02 0.04 -0.04 6.85 6.53 1cb3A14 TRP 4 H -1.67 0.24 -0.12 -0.55 7.97 5.86 1cb3A14 TRP 4 HA -0.39 0.07 0.24 -0.75 4.62 3.78 1cb3A14 TRP 4 HB2 -0.40 -0.12 -0.15 -0.04 3.23 2.52 1cb3A14 TRP 4 HB3 -0.23 0.06 -0.10 -0.04 3.23 2.92 1cb3A14 TRP 4 HD1 -1.88 0.12 0.09 -0.04 7.22 5.50 1cb3A14 TRP 4 HE1 -0.01 0.05 0.05 -0.04 10.20 10.25 1cb3A14 TRP 4 HE3 -0.09 -0.02 -0.04 -0.04 7.59 7.40 1cb3A14 TRP 4 HZ2 0.04 0.02 0.01 -0.04 7.44 7.47 1cb3A14 TRP 4 HZ3 -0.02 0.02 -0.02 -0.04 7.13 7.07 1cb3A14 TRP 4 HH2 0.00 0.02 -0.00 -0.04 7.19 7.17 1cb3A14 LEU 5 H 0.08 0.03 -0.66 -0.55 8.37 7.27 1cb3A14 LEU 5 HA 0.10 -0.01 0.30 -0.75 4.35 3.98 1cb3A14 LEU 5 HB2 0.05 -0.06 0.05 -0.04 1.64 1.64 1cb3A14 LEU 5 HB3 0.09 0.20 0.05 -0.04 1.64 1.94 1cb3A14 LEU 5 HG 0.10 0.06 -0.36 -0.04 1.64 1.40 1cb3A14 LEU 5 HD13 0.05 -0.01 -0.03 -0.04 0.93 0.89 1cb3A14 LEU 5 HD23 0.06 0.01 0.00 -0.04 0.89 0.92 1cb3A14 ALA 6 H 0.34 0.65 -0.08 -0.55 8.40 8.75 1cb3A14 ALA 6 HA 0.08 0.08 0.62 -0.75 4.34 4.36 1cb3A14 ALA 6 HB3 0.05 -0.01 0.09 -0.04 1.41 1.50 1cb3A14 HIS 7 H 0.34 0.89 -0.35 -0.55 8.41 8.75 1cb3A14 HIS 7 HA -0.00 0.16 0.88 -0.75 4.63 4.92 1cb3A14 HIS 7 HB2 -0.09 -0.07 -0.04 -0.04 3.26 3.02 1cb3A14 HIS 7 HB3 -0.05 -0.03 0.04 -0.04 3.20 3.12 1cb3A14 HIS 7 HD2 0.01 0.00 -0.08 -0.04 6.97 6.85 1cb3A14 HIS 7 HE1 0.17 0.00 -0.07 -0.04 7.75 7.81 1cb3A14 LYS 8 H 0.15 0.39 0.04 -0.55 8.42 8.45 1cb3A14 LYS 8 HA 0.06 0.13 0.65 -0.75 4.32 4.40 1cb3A14 LYS 8 HB2 0.13 -0.11 0.10 -0.04 1.87 1.95 1cb3A14 LYS 8 HB3 0.20 -0.06 -0.03 -0.04 1.79 1.85 1cb3A14 LYS 8 HG2 0.14 0.17 -0.16 -0.04 1.46 1.58 1cb3A14 LYS 8 HG3 0.09 0.04 -0.44 -0.04 1.46 1.10 1cb3A14 LYS 8 HD2 0.07 0.05 -0.11 -0.04 1.69 1.66 1cb3A14 LYS 8 HD3 0.09 -0.02 -0.07 -0.04 1.68 1.63 1cb3A14 LYS 8 HE2 0.26 -0.04 -0.18 -0.04 2.99 2.98 1cb3A14 LYS 8 HE3 0.11 -0.07 -0.21 -0.04 2.99 2.78 1cb3A14 ALA 9 H 0.06 0.10 0.06 -0.55 8.40 8.08 1cb3A14 ALA 9 HA 0.03 0.04 0.34 -0.75 4.34 3.99 1cb3A14 ALA 9 HB3 0.03 0.00 0.16 -0.04 1.41 1.57 1cb3A14 LEU 10 H 0.03 0.39 0.31 -0.55 8.37 8.55 1cb3A14 LEU 10 HA 0.03 0.16 0.82 -0.75 4.35 4.60 1cb3A14 LEU 10 HB2 0.05 0.20 0.01 -0.04 1.64 1.86 1cb3A14 LEU 10 HB3 0.03 -0.03 0.14 -0.04 1.64 1.74 1cb3A14 LEU 10 HG 0.02 -0.03 -0.22 -0.04 1.64 1.37 1cb3A14 LEU 10 HD13 0.04 -0.00 -0.04 -0.04 0.93 0.89 1cb3A14 LEU 10 HD23 0.01 -0.02 -0.04 -0.04 0.89 0.80 1cb3A14 ALA 11 H 0.01 0.16 0.06 -0.55 8.40 8.09 1cb3A14 ALA 11 HA 0.01 0.23 0.60 -0.75 4.34 4.42 1cb3A14 ALA 11 HB3 0.00 0.02 0.05 -0.04 1.41 1.44