============================================================================= 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 -4.774 -2.768 4.241 -99.200 -91.000 TRP 4 1.040 -1.155 -2.419 5.025 -99.200 -91.000 TRP6 4 1.020 0.124 -1.754 6.933 -99.200 -91.000 HIS 7 0.900 -5.122 1.902 2.652 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cb3A5 ILE 1 H -0.24 0.00 0.05 -0.55 8.25 7.51 1cb3A5 ILE 1 HA -0.64 -0.02 0.21 -0.75 4.18 2.97 1cb3A5 ILE 1 HB -0.31 0.04 0.09 -0.04 1.89 1.67 1cb3A5 ILE 1 HG12 -2.36 -0.04 0.02 -0.04 1.49 -0.92 1cb3A5 ILE 1 HG13 -0.91 0.05 0.03 -0.04 1.21 0.34 1cb3A5 ILE 1 HG23 -0.14 -0.02 -0.23 -0.04 0.93 0.50 1cb3A5 ILE 1 HD13 -0.47 0.01 -0.01 -0.04 0.88 0.36 1cb3A5 ASP 2 H -0.08 0.14 0.02 -0.55 8.40 7.94 1cb3A5 ASP 2 HA 0.05 0.05 0.38 -0.75 4.63 4.36 1cb3A5 ASP 2 HB2 0.09 -0.02 -0.25 -0.04 2.71 2.49 1cb3A5 ASP 2 HB3 0.26 0.07 0.26 -0.04 2.70 3.25 1cb3A5 TYR 3 H 0.30 0.74 0.45 -0.55 8.29 9.23 1cb3A5 TYR 3 HA 0.23 0.12 0.51 -0.75 4.56 4.67 1cb3A5 TYR 3 HB2 0.16 0.04 0.01 -0.04 3.06 3.22 1cb3A5 TYR 3 HB3 0.09 0.02 0.13 -0.04 2.98 3.18 1cb3A5 TYR 3 HD2 -0.80 0.04 0.04 -0.04 7.15 6.39 1cb3A5 TYR 3 HE2 -0.44 0.02 0.05 -0.04 6.85 6.43 1cb3A5 TRP 4 H -1.56 0.22 -0.09 -0.55 7.97 5.99 1cb3A5 TRP 4 HA -0.49 0.04 0.30 -0.75 4.62 3.72 1cb3A5 TRP 4 HB2 -0.38 -0.12 -0.13 -0.04 3.23 2.57 1cb3A5 TRP 4 HB3 -0.22 0.04 -0.06 -0.04 3.23 2.96 1cb3A5 TRP 4 HD1 -1.97 0.11 0.09 -0.04 7.22 5.41 1cb3A5 TRP 4 HE1 -0.07 0.06 0.06 -0.04 10.20 10.21 1cb3A5 TRP 4 HE3 -0.10 -0.03 -0.01 -0.04 7.59 7.41 1cb3A5 TRP 4 HZ2 0.03 0.03 0.01 -0.04 7.44 7.46 1cb3A5 TRP 4 HZ3 -0.03 0.01 -0.01 -0.04 7.13 7.06 1cb3A5 TRP 4 HH2 -0.01 0.03 -0.00 -0.04 7.19 7.17 1cb3A5 LEU 5 H 0.14 0.01 -0.61 -0.55 8.37 7.37 1cb3A5 LEU 5 HA 0.12 -0.04 0.33 -0.75 4.35 4.01 1cb3A5 LEU 5 HB2 0.07 -0.09 0.05 -0.04 1.64 1.63 1cb3A5 LEU 5 HB3 0.13 0.21 0.06 -0.04 1.64 1.99 1cb3A5 LEU 5 HG 0.08 0.06 -0.37 -0.04 1.64 1.38 1cb3A5 LEU 5 HD13 0.04 -0.02 0.02 -0.04 0.93 0.93 1cb3A5 LEU 5 HD23 0.06 0.01 -0.00 -0.04 0.89 0.91 1cb3A5 ALA 6 H 0.37 0.82 -0.17 -0.55 8.40 8.87 1cb3A5 ALA 6 HA 0.02 0.08 0.60 -0.75 4.34 4.29 1cb3A5 ALA 6 HB3 -0.07 -0.01 0.11 -0.04 1.41 1.40 1cb3A5 HIS 7 H 0.33 0.78 -0.38 -0.55 8.41 8.59 1cb3A5 HIS 7 HA -0.00 0.16 0.90 -0.75 4.63 4.94 1cb3A5 HIS 7 HB2 -0.09 -0.21 0.17 -0.04 3.26 3.10 1cb3A5 HIS 7 HB3 -0.06 0.01 0.03 -0.04 3.20 3.14 1cb3A5 HIS 7 HD2 -0.01 0.01 -0.09 -0.04 6.97 6.83 1cb3A5 HIS 7 HE1 0.24 -0.04 -0.15 -0.04 7.75 7.74 1cb3A5 LYS 8 H 0.16 0.12 0.15 -0.55 8.42 8.30 1cb3A5 LYS 8 HA 0.13 -0.04 0.35 -0.75 4.32 4.00 1cb3A5 LYS 8 HB2 0.07 0.27 -0.39 -0.04 1.87 1.77 1cb3A5 LYS 8 HB3 0.07 -0.12 0.12 -0.04 1.79 1.82 1cb3A5 LYS 8 HG2 0.15 0.01 -0.06 -0.04 1.46 1.52 1cb3A5 LYS 8 HG3 0.08 0.13 -0.08 -0.04 1.46 1.56 1cb3A5 LYS 8 HD2 0.07 -0.00 0.01 -0.04 1.69 1.73 1cb3A5 LYS 8 HD3 0.12 -0.05 0.03 -0.04 1.68 1.74 1cb3A5 LYS 8 HE2 0.06 -0.03 -0.01 -0.04 2.99 2.97 1cb3A5 LYS 8 HE3 0.09 -0.03 -0.05 -0.04 2.99 2.97 1cb3A5 ALA 9 H 0.07 0.09 0.11 -0.55 8.40 8.12 1cb3A5 ALA 9 HA 0.02 0.16 0.49 -0.75 4.34 4.25 1cb3A5 ALA 9 HB3 0.04 -0.01 0.10 -0.04 1.41 1.50 1cb3A5 LEU 10 H 0.03 0.10 -0.66 -0.55 8.37 7.31 1cb3A5 LEU 10 HA 0.02 -0.05 0.36 -0.75 4.35 3.92 1cb3A5 LEU 10 HB2 0.03 -0.03 0.06 -0.04 1.64 1.65 1cb3A5 LEU 10 HB3 0.01 0.09 0.04 -0.04 1.64 1.74 1cb3A5 LEU 10 HG 0.01 0.00 -0.03 -0.04 1.64 1.58 1cb3A5 LEU 10 HD13 0.01 -0.01 -0.12 -0.04 0.93 0.76 1cb3A5 LEU 10 HD23 0.02 -0.01 -0.00 -0.04 0.89 0.85 1cb3A5 ALA 11 H 0.01 0.19 0.13 -0.55 8.40 8.18 1cb3A5 ALA 11 HA 0.00 0.09 0.24 -0.75 4.34 3.92 1cb3A5 ALA 11 HB3 0.00 0.04 -0.20 -0.04 1.41 1.21