============================================================================= 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 -4.476 -2.266 4.425 -99.200 -91.000 TRP 4 1.040 -0.783 -2.239 4.951 -99.200 -91.000 TRP6 4 1.020 0.695 -1.580 6.711 -99.200 -91.000 HIS 7 0.900 -5.802 1.786 2.247 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cb3A1 ILE 1 H -0.23 0.00 0.05 -0.55 8.25 7.52 1cb3A1 ILE 1 HA -0.58 -0.03 0.21 -0.75 4.18 3.03 1cb3A1 ILE 1 HB -0.31 0.04 0.09 -0.04 1.89 1.67 1cb3A1 ILE 1 HG12 -0.72 0.03 0.00 -0.04 1.49 0.76 1cb3A1 ILE 1 HG13 -2.37 -0.04 0.03 -0.04 1.21 -1.22 1cb3A1 ILE 1 HG23 -0.15 -0.03 -0.22 -0.04 0.93 0.49 1cb3A1 ILE 1 HD13 -0.72 0.02 0.03 -0.04 0.88 0.17 1cb3A1 ASP 2 H -0.09 0.15 0.03 -0.55 8.40 7.94 1cb3A1 ASP 2 HA 0.02 0.06 0.38 -0.75 4.63 4.34 1cb3A1 ASP 2 HB2 0.08 -0.02 -0.34 -0.04 2.71 2.39 1cb3A1 ASP 2 HB3 0.21 0.02 0.27 -0.04 2.70 3.15 1cb3A1 TYR 3 H 0.26 0.73 0.48 -0.55 8.29 9.21 1cb3A1 TYR 3 HA 0.02 0.12 0.50 -0.75 4.56 4.44 1cb3A1 TYR 3 HB2 -1.02 0.04 0.00 -0.04 3.06 2.04 1cb3A1 TYR 3 HB3 -0.13 0.03 0.13 -0.04 2.98 2.97 1cb3A1 TYR 3 HD2 -0.74 0.06 0.02 -0.04 7.15 6.44 1cb3A1 TYR 3 HE2 -0.28 0.02 0.03 -0.04 6.85 6.58 1cb3A1 TRP 4 H -1.65 0.25 -0.10 -0.55 7.97 5.92 1cb3A1 TRP 4 HA -0.32 -0.02 0.33 -0.75 4.62 3.85 1cb3A1 TRP 4 HB2 -0.39 -0.10 -0.12 -0.04 3.23 2.59 1cb3A1 TRP 4 HB3 -0.22 0.06 -0.04 -0.04 3.23 2.99 1cb3A1 TRP 4 HD1 -1.86 0.12 0.10 -0.04 7.22 5.54 1cb3A1 TRP 4 HE1 0.01 0.07 0.06 -0.04 10.20 10.29 1cb3A1 TRP 4 HE3 -0.09 -0.04 0.02 -0.04 7.59 7.45 1cb3A1 TRP 4 HZ2 0.05 0.04 0.01 -0.04 7.44 7.49 1cb3A1 TRP 4 HZ3 -0.02 0.00 0.02 -0.04 7.13 7.10 1cb3A1 TRP 4 HH2 0.01 0.04 0.01 -0.04 7.19 7.20 1cb3A1 LEU 5 H 0.09 0.02 -0.62 -0.55 8.37 7.31 1cb3A1 LEU 5 HA 0.10 -0.02 0.32 -0.75 4.35 3.99 1cb3A1 LEU 5 HB2 0.05 -0.07 0.06 -0.04 1.64 1.64 1cb3A1 LEU 5 HB3 0.09 0.18 0.06 -0.04 1.64 1.93 1cb3A1 LEU 5 HG 0.09 0.08 -0.35 -0.04 1.64 1.43 1cb3A1 LEU 5 HD13 0.05 -0.01 -0.01 -0.04 0.93 0.91 1cb3A1 LEU 5 HD23 0.06 -0.01 0.01 -0.04 0.89 0.90 1cb3A1 ALA 6 H 0.31 0.56 -0.05 -0.55 8.40 8.68 1cb3A1 ALA 6 HA 0.08 0.09 0.60 -0.75 4.34 4.36 1cb3A1 ALA 6 HB3 0.11 -0.01 0.10 -0.04 1.41 1.56 1cb3A1 HIS 7 H 0.35 0.68 -0.47 -0.55 8.41 8.42 1cb3A1 HIS 7 HA 0.00 0.17 0.89 -0.75 4.63 4.94 1cb3A1 HIS 7 HB2 -0.03 -0.25 0.02 -0.04 3.26 2.96 1cb3A1 HIS 7 HB3 -0.01 0.03 -0.06 -0.04 3.20 3.12 1cb3A1 HIS 7 HD2 0.00 0.02 -0.10 -0.04 6.97 6.85 1cb3A1 HIS 7 HE1 0.15 0.00 -0.05 -0.04 7.75 7.80 1cb3A1 LYS 8 H 0.07 0.01 0.19 -0.55 8.42 8.15 1cb3A1 LYS 8 HA 0.11 -0.11 0.38 -0.75 4.32 3.94 1cb3A1 LYS 8 HB2 0.05 0.31 -0.05 -0.04 1.87 2.13 1cb3A1 LYS 8 HB3 0.07 -0.14 0.06 -0.04 1.79 1.75 1cb3A1 LYS 8 HG2 0.12 0.21 -0.34 -0.04 1.46 1.41 1cb3A1 LYS 8 HG3 0.07 0.03 -0.15 -0.04 1.46 1.37 1cb3A1 LYS 8 HD2 0.18 -0.12 -0.01 -0.04 1.69 1.70 1cb3A1 LYS 8 HD3 0.14 -0.04 -0.20 -0.04 1.68 1.53 1cb3A1 LYS 8 HE2 0.07 0.01 -0.02 -0.04 2.99 3.01 1cb3A1 LYS 8 HE3 0.09 -0.05 -0.01 -0.04 2.99 2.97 1cb3A1 ALA 9 H 0.05 0.07 0.13 -0.55 8.40 8.10 1cb3A1 ALA 9 HA -0.10 0.04 0.34 -0.75 4.34 3.87 1cb3A1 ALA 9 HB3 0.03 -0.00 0.10 -0.04 1.41 1.50 1cb3A1 LEU 10 H 0.02 -0.12 -0.35 -0.55 8.37 7.37 1cb3A1 LEU 10 HA 0.01 -0.03 0.23 -0.75 4.35 3.81 1cb3A1 LEU 10 HB2 0.00 -0.12 0.11 -0.04 1.64 1.60 1cb3A1 LEU 10 HB3 0.00 0.22 -0.12 -0.04 1.64 1.70 1cb3A1 LEU 10 HG -0.01 0.34 -0.27 -0.04 1.64 1.66 1cb3A1 LEU 10 HD13 -0.01 -0.06 0.02 -0.04 0.93 0.84 1cb3A1 LEU 10 HD23 -0.02 0.07 -0.11 -0.04 0.89 0.79 1cb3A1 ALA 11 H -0.00 0.05 0.07 -0.55 8.40 7.98 1cb3A1 ALA 11 HA -0.00 0.12 0.23 -0.75 4.34 3.93 1cb3A1 ALA 11 HB3 0.01 0.03 -0.06 -0.04 1.41 1.34