============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TRP 2 1.040 -12.099 4.339 -4.363 -99.200 -91.000 TRP6 2 1.020 -14.395 4.595 -4.995 -99.200 -91.000 PHE 5 1.000 -8.689 -2.003 4.830 -99.200 -91.000 PHE 13 1.000 3.447 -5.804 0.890 -99.200 -91.000 HIS 15 0.900 3.331 3.963 -2.831 -99.200 -91.000 PHE 20 1.000 12.455 -0.877 2.073 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f0dA9 LYS 1 HA 0.16 -0.07 0.19 -0.75 4.32 3.85 1f0dA9 LYS 1 HB2 0.10 0.01 0.07 -0.04 1.87 2.00 1f0dA9 LYS 1 HB3 0.14 0.00 -0.00 -0.04 1.79 1.89 1f0dA9 LYS 1 HG2 0.15 0.05 -0.06 -0.04 1.46 1.55 1f0dA9 LYS 1 HG3 0.15 -0.09 0.14 -0.04 1.46 1.62 1f0dA9 LYS 1 HD2 0.06 -0.01 0.03 -0.04 1.69 1.73 1f0dA9 LYS 1 HD3 0.06 0.02 0.01 -0.04 1.68 1.73 1f0dA9 LYS 1 HE2 0.04 0.01 -0.03 -0.04 2.99 2.96 1f0dA9 LYS 1 HE3 0.02 0.00 -0.04 -0.04 2.99 2.94 1f0dA9 TRP 2 H 0.28 0.15 0.17 -0.55 7.97 8.03 1f0dA9 TRP 2 HA 0.03 0.20 0.55 -0.75 4.62 4.65 1f0dA9 TRP 2 HB2 0.03 0.17 -0.44 -0.04 3.23 2.95 1f0dA9 TRP 2 HB3 0.04 -0.19 -0.00 -0.04 3.23 3.03 1f0dA9 TRP 2 HD1 0.02 -0.02 -0.01 -0.04 7.22 7.18 1f0dA9 TRP 2 HE1 0.01 0.03 0.01 -0.04 10.20 10.21 1f0dA9 TRP 2 HE3 0.02 0.35 0.27 -0.04 7.59 8.19 1f0dA9 TRP 2 HZ2 0.01 -0.00 0.02 -0.04 7.44 7.43 1f0dA9 TRP 2 HZ3 0.01 0.02 0.04 -0.04 7.13 7.15 1f0dA9 TRP 2 HH2 0.01 0.00 0.02 -0.04 7.19 7.18 1f0dA9 LYS 3 H -0.98 0.25 0.13 -0.55 8.42 7.26 1f0dA9 LYS 3 HA -0.10 0.18 0.59 -0.75 4.32 4.23 1f0dA9 LYS 3 HB2 -0.30 0.04 0.08 -0.04 1.87 1.65 1f0dA9 LYS 3 HB3 -0.20 0.03 0.18 -0.04 1.79 1.75 1f0dA9 LYS 3 HG2 -0.45 0.07 0.03 -0.04 1.46 1.06 1f0dA9 LYS 3 HG3 -0.80 -0.07 -0.01 -0.04 1.46 0.54 1f0dA9 LYS 3 HD2 -2.37 -0.00 0.08 -0.04 1.69 -0.64 1f0dA9 LYS 3 HD3 -0.57 0.01 0.03 -0.04 1.68 1.11 1f0dA9 LYS 3 HE2 -0.47 0.01 0.01 -0.04 2.99 2.50 1f0dA9 LYS 3 HE3 -0.97 0.04 0.02 -0.04 2.99 2.03 1f0dA9 LEU 4 H 0.19 0.13 -0.76 -0.55 8.37 7.39 1f0dA9 LEU 4 HA 0.11 0.07 0.29 -0.75 4.35 4.06 1f0dA9 LEU 4 HB2 0.16 0.06 0.04 -0.04 1.64 1.86 1f0dA9 LEU 4 HB3 0.18 0.03 0.01 -0.04 1.64 1.81 1f0dA9 LEU 4 HG -0.07 0.00 -0.47 -0.04 1.64 1.07 1f0dA9 LEU 4 HD13 0.01 -0.02 -0.02 -0.04 0.93 0.86 1f0dA9 LEU 4 HD23 0.03 0.03 -0.05 -0.04 0.89 0.85 1f0dA9 PHE 5 H 0.26 0.16 -0.59 -0.55 8.34 7.61 1f0dA9 PHE 5 HA 0.00 0.06 0.41 -0.75 4.62 4.33 1f0dA9 PHE 5 HB2 -0.02 0.02 0.08 -0.04 3.15 3.19 1f0dA9 PHE 5 HB3 -0.03 0.05 -0.04 -0.04 3.06 3.00 1f0dA9 PHE 5 HD2 0.00 -0.01 0.03 -0.04 7.28 7.26 1f0dA9 PHE 5 HE2 0.01 0.02 0.01 -0.04 7.38 7.38 1f0dA9 PHE 5 HZ 0.01 0.03 0.01 -0.04 7.32 7.32 1f0dA9 LYS 6 H 0.07 0.78 -0.25 -0.55 8.42 8.47 1f0dA9 LYS 6 HA 0.02 0.11 0.54 -0.75 4.32 4.23 1f0dA9 LYS 6 HB2 -0.02 0.21 0.19 -0.04 1.87 2.21 1f0dA9 LYS 6 HB3 -0.02 -0.01 0.09 -0.04 1.79 1.80 1f0dA9 LYS 6 HG2 -0.02 0.01 0.09 -0.04 1.46 1.50 1f0dA9 LYS 6 HG3 -0.00 -0.03 0.01 -0.04 1.46 1.39 1f0dA9 LYS 6 HD2 -0.08 -0.02 0.06 -0.04 1.69 1.61 1f0dA9 LYS 6 HD3 -0.05 0.01 0.04 -0.04 1.68 1.64 1f0dA9 LYS 6 HE2 -0.07 0.01 0.02 -0.04 2.99 2.91 1f0dA9 LYS 6 HE3 -0.04 0.01 0.02 -0.04 2.99 2.94 1f0dA9 LYS 7 H -0.01 0.47 -0.47 -0.55 8.42 7.85 1f0dA9 LYS 7 HA -0.05 0.14 0.95 -0.75 4.32 4.60 1f0dA9 LYS 7 HB2 0.01 0.19 0.10 -0.04 1.87 2.12 1f0dA9 LYS 7 HB3 -0.00 -0.10 0.18 -0.04 1.79 1.83 1f0dA9 LYS 7 HG2 -0.00 0.00 0.03 -0.04 1.46 1.45 1f0dA9 LYS 7 HG3 -0.01 0.09 -0.44 -0.04 1.46 1.06 1f0dA9 LYS 7 HD2 0.06 0.01 -0.03 -0.04 1.69 1.69 1f0dA9 LYS 7 HD3 0.04 0.03 -0.07 -0.04 1.68 1.64 1f0dA9 LYS 7 HE2 0.02 0.04 -0.18 -0.04 2.99 2.82 1f0dA9 LYS 7 HE3 0.05 0.04 -0.00 -0.04 2.99 3.04 1f0dA9 ILE 8 H -0.08 0.32 -0.07 -0.55 8.25 7.87 1f0dA9 ILE 8 HA -0.07 0.08 0.51 -0.75 4.18 3.94 1f0dA9 ILE 8 HB -0.22 0.17 0.21 -0.04 1.89 2.01 1f0dA9 ILE 8 HG12 -0.21 0.07 -0.02 -0.04 1.49 1.29 1f0dA9 ILE 8 HG13 -0.66 -0.01 -0.00 -0.04 1.21 0.50 1f0dA9 ILE 8 HG23 -0.17 0.01 -0.01 -0.04 0.93 0.72 1f0dA9 ILE 8 HD13 -0.15 0.00 0.03 -0.04 0.88 0.72 1f0dA9 GLY 9 H -0.15 0.10 -0.37 -0.55 8.43 7.46 1f0dA9 GLY 9 HA2 -0.49 0.25 0.78 -0.51 4.01 4.03 1f0dA9 GLY 9 HA3 -0.29 0.06 0.26 -0.51 4.01 3.54 1f0dA9 ILE 10 H -0.23 0.03 -0.44 -0.55 8.25 7.06 1f0dA9 ILE 10 HA -0.28 0.17 0.55 -0.75 4.18 3.86 1f0dA9 ILE 10 HB -0.20 0.19 -0.27 -0.04 1.89 1.57 1f0dA9 ILE 10 HG12 -0.05 0.01 -0.06 -0.04 1.49 1.35 1f0dA9 ILE 10 HG13 -0.03 -0.06 -0.04 -0.04 1.21 1.04 1f0dA9 ILE 10 HG23 -0.09 -0.02 0.01 -0.04 0.93 0.79 1f0dA9 ILE 10 HD13 -0.03 0.03 0.03 -0.04 0.88 0.87 1f0dA9 GLY 11 H -0.08 0.04 0.26 -0.55 8.43 8.10 1f0dA9 GLY 11 HA2 -0.07 0.09 0.52 -0.51 4.01 4.04 1f0dA9 GLY 11 HA3 -0.03 0.04 0.48 -0.51 4.01 3.99 1f0dA9 LYS 12 H 0.01 0.47 0.02 -0.55 8.42 8.36 1f0dA9 LYS 12 HA 0.23 0.11 0.55 -0.75 4.32 4.46 1f0dA9 LYS 12 HB2 0.08 -0.01 0.08 -0.04 1.87 1.98 1f0dA9 LYS 12 HB3 0.13 0.11 0.03 -0.04 1.79 2.02 1f0dA9 LYS 12 HG2 0.10 0.04 0.01 -0.04 1.46 1.57 1f0dA9 LYS 12 HG3 0.16 -0.02 0.03 -0.04 1.46 1.59 1f0dA9 LYS 12 HD2 0.24 -0.02 0.08 -0.04 1.69 1.95 1f0dA9 LYS 12 HD3 0.08 -0.00 0.01 -0.04 1.68 1.73 1f0dA9 LYS 12 HE2 0.05 0.02 -0.00 -0.04 2.99 3.02 1f0dA9 LYS 12 HE3 0.05 -0.00 -0.01 -0.04 2.99 2.99 1f0dA9 PHE 13 H 0.20 0.10 -0.77 -0.55 8.34 7.32 1f0dA9 PHE 13 HA -0.00 0.12 0.42 -0.75 4.62 4.40 1f0dA9 PHE 13 HB2 -0.03 0.01 0.08 -0.04 3.15 3.17 1f0dA9 PHE 13 HB3 -0.02 0.03 -0.04 -0.04 3.06 2.99 1f0dA9 PHE 13 HD2 0.01 -0.06 -0.20 -0.04 7.28 6.99 1f0dA9 PHE 13 HE2 0.01 0.01 -0.02 -0.04 7.38 7.34 1f0dA9 PHE 13 HZ 0.02 -0.02 -0.01 -0.04 7.32 7.28 1f0dA9 LEU 14 H 0.00 0.36 -0.25 -0.55 8.37 7.94 1f0dA9 LEU 14 HA -0.03 0.10 0.51 -0.75 4.35 4.18 1f0dA9 LEU 14 HB2 -0.22 0.16 0.16 -0.04 1.64 1.69 1f0dA9 LEU 14 HB3 -0.14 0.01 0.03 -0.04 1.64 1.50 1f0dA9 LEU 14 HG -0.04 0.00 0.03 -0.04 1.64 1.59 1f0dA9 LEU 14 HD13 0.03 -0.04 -0.12 -0.04 0.93 0.76 1f0dA9 LEU 14 HD23 -0.04 0.03 0.06 -0.04 0.89 0.90 1f0dA9 HIS 15 H -0.15 0.19 -0.37 -0.55 8.41 7.53 1f0dA9 HIS 15 HA -0.06 0.08 0.39 -0.75 4.63 4.28 1f0dA9 HIS 15 HB2 -0.01 0.17 0.10 -0.04 3.26 3.47 1f0dA9 HIS 15 HB3 -0.05 0.01 0.05 -0.04 3.20 3.16 1f0dA9 HIS 15 HD2 0.01 -0.06 0.03 -0.04 6.97 6.89 1f0dA9 HIS 15 HE1 -0.01 -0.01 -0.01 -0.04 7.75 7.68 1f0dA9 SER 16 H -0.03 0.14 -0.82 -0.55 8.46 7.20 1f0dA9 SER 16 HA -0.41 0.08 0.53 -0.75 4.49 3.94 1f0dA9 SER 16 HB2 -0.10 -0.01 0.07 -0.04 3.95 3.87 1f0dA9 SER 16 HB3 -0.13 0.20 0.19 -0.04 3.93 4.15 1f0dA9 ALA 17 H -0.12 0.24 -0.18 -0.55 8.40 7.80 1f0dA9 ALA 17 HA -0.05 0.04 0.46 -0.75 4.34 4.03 1f0dA9 ALA 17 HB3 -0.03 0.02 0.15 -0.04 1.41 1.51 1f0dA9 LYS 18 H -0.14 0.23 -0.57 -0.55 8.42 7.37 1f0dA9 LYS 18 HA -0.05 0.09 0.48 -0.75 4.32 4.08 1f0dA9 LYS 18 HB2 -0.03 0.05 0.12 -0.04 1.87 1.97 1f0dA9 LYS 18 HB3 -0.04 -0.02 -0.02 -0.04 1.79 1.67 1f0dA9 LYS 18 HG2 -0.02 0.02 0.01 -0.04 1.46 1.43 1f0dA9 LYS 18 HG3 0.00 -0.02 -0.03 -0.04 1.46 1.37 1f0dA9 LYS 18 HD2 0.03 -0.05 -0.01 -0.04 1.69 1.62 1f0dA9 LYS 18 HD3 0.01 0.01 -0.00 -0.04 1.68 1.66 1f0dA9 LYS 18 HE2 -0.01 0.03 0.03 -0.04 2.99 3.01 1f0dA9 LYS 18 HE3 0.00 -0.02 -0.00 -0.04 2.99 2.93 1f0dA9 LYS 19 H -0.44 0.17 -0.54 -0.55 8.42 7.05 1f0dA9 LYS 19 HA -0.14 0.05 0.56 -0.75 4.32 4.04 1f0dA9 LYS 19 HB2 -1.45 0.16 0.15 -0.04 1.87 0.68 1f0dA9 LYS 19 HB3 -0.28 -0.08 0.06 -0.04 1.79 1.44 1f0dA9 LYS 19 HG2 -0.19 -0.04 -0.06 -0.04 1.46 1.12 1f0dA9 LYS 19 HG3 -0.31 0.09 0.14 -0.04 1.46 1.34 1f0dA9 LYS 19 HD2 -0.06 -0.02 0.03 -0.04 1.69 1.60 1f0dA9 LYS 19 HD3 -0.08 -0.04 -0.00 -0.04 1.68 1.52 1f0dA9 LYS 19 HE2 -0.03 -0.05 -0.01 -0.04 2.99 2.86 1f0dA9 LYS 19 HE3 -0.12 0.01 -0.00 -0.04 2.99 2.84 1f0dA9 PHE 20 H -0.47 0.25 -0.34 -0.55 8.34 7.22 1f0dA9 PHE 20 HA -0.01 0.17 0.62 -0.75 4.62 4.64 1f0dA9 PHE 20 HB2 -0.02 0.02 0.08 -0.04 3.15 3.18 1f0dA9 PHE 20 HB3 -0.02 -0.04 0.04 -0.04 3.06 2.99 1f0dA9 PHE 20 HD2 -0.04 0.09 -0.37 -0.04 7.28 6.92 1f0dA9 PHE 20 HE2 -0.05 -0.04 -0.06 -0.04 7.38 7.19 1f0dA9 PHE 20 HZ -0.04 -0.04 -0.01 -0.04 7.32 7.19