============================================================================= 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 -4.709 -2.661 4.269 -99.200 -91.000 TRP 4 1.040 -1.066 -2.388 5.003 -99.200 -91.000 TRP6 4 1.020 0.268 -1.731 6.875 -99.200 -91.000 HIS 7 0.900 -5.292 1.821 2.585 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cb3A4 ILE 1 H -0.24 0.00 0.05 -0.55 8.25 7.51 1cb3A4 ILE 1 HA -0.62 -0.03 0.20 -0.75 4.18 2.98 1cb3A4 ILE 1 HB -0.32 0.03 0.08 -0.04 1.89 1.64 1cb3A4 ILE 1 HG12 -2.42 -0.03 0.01 -0.04 1.49 -0.98 1cb3A4 ILE 1 HG13 -0.91 0.04 0.03 -0.04 1.21 0.33 1cb3A4 ILE 1 HG23 -0.16 -0.02 -0.24 -0.04 0.93 0.47 1cb3A4 ILE 1 HD13 -0.50 0.01 -0.03 -0.04 0.88 0.32 1cb3A4 ASP 2 H -0.09 0.14 0.01 -0.55 8.40 7.92 1cb3A4 ASP 2 HA 0.04 0.05 0.38 -0.75 4.63 4.34 1cb3A4 ASP 2 HB2 0.13 0.01 -0.64 -0.04 2.71 2.16 1cb3A4 ASP 2 HB3 0.21 0.03 0.19 -0.04 2.70 3.08 1cb3A4 TYR 3 H 0.29 0.73 0.43 -0.55 8.29 9.19 1cb3A4 TYR 3 HA 0.19 0.11 0.50 -0.75 4.56 4.60 1cb3A4 TYR 3 HB2 -0.02 0.05 -0.00 -0.04 3.06 3.05 1cb3A4 TYR 3 HB3 0.05 0.01 0.12 -0.04 2.98 3.13 1cb3A4 TYR 3 HD2 -0.92 0.06 0.04 -0.04 7.15 6.28 1cb3A4 TYR 3 HE2 -0.40 0.01 0.06 -0.04 6.85 6.47 1cb3A4 TRP 4 H -1.66 0.19 -0.11 -0.55 7.97 5.84 1cb3A4 TRP 4 HA -0.46 0.03 0.25 -0.75 4.62 3.68 1cb3A4 TRP 4 HB2 -0.39 -0.14 -0.16 -0.04 3.23 2.50 1cb3A4 TRP 4 HB3 -0.23 0.08 -0.11 -0.04 3.23 2.93 1cb3A4 TRP 4 HD1 -1.98 0.10 0.08 -0.04 7.22 5.38 1cb3A4 TRP 4 HE1 -0.05 0.05 0.06 -0.04 10.20 10.22 1cb3A4 TRP 4 HE3 -0.10 0.02 -0.03 -0.04 7.59 7.43 1cb3A4 TRP 4 HZ2 0.03 0.02 0.02 -0.04 7.44 7.46 1cb3A4 TRP 4 HZ3 -0.03 0.01 -0.00 -0.04 7.13 7.07 1cb3A4 TRP 4 HH2 -0.00 0.01 0.01 -0.04 7.19 7.17 1cb3A4 LEU 5 H 0.11 -0.03 -0.61 -0.55 8.37 7.30 1cb3A4 LEU 5 HA 0.11 -0.04 0.30 -0.75 4.35 3.97 1cb3A4 LEU 5 HB2 0.06 -0.09 0.05 -0.04 1.64 1.62 1cb3A4 LEU 5 HB3 0.11 0.19 0.04 -0.04 1.64 1.94 1cb3A4 LEU 5 HG 0.10 0.10 -0.37 -0.04 1.64 1.42 1cb3A4 LEU 5 HD13 0.05 -0.02 -0.01 -0.04 0.93 0.91 1cb3A4 LEU 5 HD23 0.06 0.00 0.00 -0.04 0.89 0.92 1cb3A4 ALA 6 H 0.36 0.62 -0.14 -0.55 8.40 8.69 1cb3A4 ALA 6 HA 0.05 0.08 0.63 -0.75 4.34 4.34 1cb3A4 ALA 6 HB3 0.02 -0.03 0.12 -0.04 1.41 1.48 1cb3A4 HIS 7 H 0.32 0.85 -0.43 -0.55 8.41 8.61 1cb3A4 HIS 7 HA -0.00 0.25 0.85 -0.75 4.63 4.97 1cb3A4 HIS 7 HB2 -0.09 -0.07 0.12 -0.04 3.26 3.19 1cb3A4 HIS 7 HB3 -0.06 -0.05 0.15 -0.04 3.20 3.19 1cb3A4 HIS 7 HD2 -0.00 -0.00 -0.06 -0.04 6.97 6.86 1cb3A4 HIS 7 HE1 0.21 -0.04 -0.12 -0.04 7.75 7.77 1cb3A4 LYS 8 H 0.05 -0.02 0.14 -0.55 8.42 8.03 1cb3A4 LYS 8 HA 0.01 -0.09 0.33 -0.75 4.32 3.82 1cb3A4 LYS 8 HB2 0.07 0.36 0.27 -0.04 1.87 2.53 1cb3A4 LYS 8 HB3 0.08 -0.16 0.17 -0.04 1.79 1.83 1cb3A4 LYS 8 HG2 0.08 -0.12 -0.15 -0.04 1.46 1.24 1cb3A4 LYS 8 HG3 0.15 0.28 -0.61 -0.04 1.46 1.23 1cb3A4 LYS 8 HD2 0.13 -0.02 -0.04 -0.04 1.69 1.72 1cb3A4 LYS 8 HD3 0.31 -0.07 -0.07 -0.04 1.68 1.80 1cb3A4 LYS 8 HE2 0.26 -0.16 -0.36 -0.04 2.99 2.69 1cb3A4 LYS 8 HE3 0.13 0.17 -0.18 -0.04 2.99 3.08 1cb3A4 ALA 9 H 0.04 -0.00 0.14 -0.55 8.40 8.03 1cb3A4 ALA 9 HA 0.01 -0.02 0.25 -0.75 4.34 3.83 1cb3A4 ALA 9 HB3 0.02 -0.03 0.13 -0.04 1.41 1.49 1cb3A4 LEU 10 H 0.01 -0.01 0.07 -0.55 8.37 7.89 1cb3A4 LEU 10 HA -0.00 -0.10 0.37 -0.75 4.35 3.86 1cb3A4 LEU 10 HB2 0.01 -0.10 -0.15 -0.04 1.64 1.35 1cb3A4 LEU 10 HB3 0.00 0.41 -0.11 -0.04 1.64 1.90 1cb3A4 LEU 10 HG -0.01 -0.05 -0.11 -0.04 1.64 1.43 1cb3A4 LEU 10 HD13 0.00 -0.02 -0.02 -0.04 0.93 0.84 1cb3A4 LEU 10 HD23 -0.01 0.03 -0.05 -0.04 0.89 0.82 1cb3A4 ALA 11 H -0.01 0.01 -0.00 -0.55 8.40 7.86 1cb3A4 ALA 11 HA -0.01 -0.02 0.16 -0.75 4.34 3.71 1cb3A4 ALA 11 HB3 -0.02 -0.00 -0.15 -0.04 1.41 1.20