============================================================================= 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 -12.882 4.788 -2.817 -99.200 -91.000 TRP6 2 1.020 -11.112 4.846 -4.434 -99.200 -91.000 PHE 5 1.000 -9.994 -0.595 4.990 -99.200 -91.000 PHE 13 1.000 2.731 -4.642 -0.702 -99.200 -91.000 HIS 15 0.900 7.736 3.590 4.447 -99.200 -91.000 PHE 20 1.000 13.011 -3.655 -0.055 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f0dA19 LYS 1 HA -0.02 0.00 0.15 -0.75 4.32 3.70 1f0dA19 LYS 1 HB2 0.06 0.01 0.14 -0.04 1.87 2.04 1f0dA19 LYS 1 HB3 0.01 0.01 0.07 -0.04 1.79 1.84 1f0dA19 LYS 1 HG2 0.16 -0.02 -0.24 -0.04 1.46 1.32 1f0dA19 LYS 1 HG3 0.06 0.02 0.01 -0.04 1.46 1.51 1f0dA19 LYS 1 HD2 0.08 -0.00 0.02 -0.04 1.69 1.75 1f0dA19 LYS 1 HD3 0.12 -0.04 -0.04 -0.04 1.68 1.67 1f0dA19 LYS 1 HE2 0.05 0.00 -0.00 -0.04 2.99 3.00 1f0dA19 LYS 1 HE3 0.02 0.01 -0.01 -0.04 2.99 2.97 1f0dA19 TRP 2 H 0.31 0.16 0.15 -0.55 7.97 8.05 1f0dA19 TRP 2 HA 0.03 0.24 0.74 -0.75 4.62 4.88 1f0dA19 TRP 2 HB2 0.07 0.11 -0.24 -0.04 3.23 3.13 1f0dA19 TRP 2 HB3 0.08 -0.22 0.07 -0.04 3.23 3.12 1f0dA19 TRP 2 HD1 0.02 0.21 0.14 -0.04 7.22 7.55 1f0dA19 TRP 2 HE1 0.01 0.03 0.04 -0.04 10.20 10.24 1f0dA19 TRP 2 HE3 0.03 -0.08 -0.03 -0.04 7.59 7.47 1f0dA19 TRP 2 HZ2 0.01 0.03 0.01 -0.04 7.44 7.45 1f0dA19 TRP 2 HZ3 0.01 0.03 -0.04 -0.04 7.13 7.09 1f0dA19 TRP 2 HH2 0.01 0.03 -0.01 -0.04 7.19 7.18 1f0dA19 LYS 3 H -0.83 0.23 0.13 -0.55 8.42 7.39 1f0dA19 LYS 3 HA -0.12 0.16 0.54 -0.75 4.32 4.15 1f0dA19 LYS 3 HB2 -0.89 0.01 0.10 -0.04 1.87 1.04 1f0dA19 LYS 3 HB3 -0.29 0.05 0.14 -0.04 1.79 1.65 1f0dA19 LYS 3 HG2 -0.30 0.04 -0.03 -0.04 1.46 1.13 1f0dA19 LYS 3 HG3 -0.73 0.01 0.02 -0.04 1.46 0.72 1f0dA19 LYS 3 HD2 -0.25 0.01 0.03 -0.04 1.69 1.43 1f0dA19 LYS 3 HD3 -0.22 0.03 0.01 -0.04 1.68 1.45 1f0dA19 LYS 3 HE2 -0.63 -0.02 0.02 -0.04 2.99 2.32 1f0dA19 LYS 3 HE3 -0.26 0.02 0.01 -0.04 2.99 2.71 1f0dA19 LEU 4 H 0.36 0.03 -0.58 -0.55 8.37 7.63 1f0dA19 LEU 4 HA 0.11 0.21 0.50 -0.75 4.35 4.43 1f0dA19 LEU 4 HB2 0.32 0.06 -0.01 -0.04 1.64 1.96 1f0dA19 LEU 4 HB3 0.34 -0.02 0.04 -0.04 1.64 1.95 1f0dA19 LEU 4 HG -0.07 0.00 -0.40 -0.04 1.64 1.12 1f0dA19 LEU 4 HD13 -0.01 -0.02 -0.13 -0.04 0.93 0.73 1f0dA19 LEU 4 HD23 0.02 0.01 -0.03 -0.04 0.89 0.85 1f0dA19 PHE 5 H 0.38 0.17 -0.09 -0.55 8.34 8.25 1f0dA19 PHE 5 HA 0.03 0.03 0.37 -0.75 4.62 4.29 1f0dA19 PHE 5 HB2 0.05 0.07 0.15 -0.04 3.15 3.38 1f0dA19 PHE 5 HB3 0.02 0.06 -0.03 -0.04 3.06 3.08 1f0dA19 PHE 5 HD2 0.05 -0.05 0.06 -0.04 7.28 7.31 1f0dA19 PHE 5 HE2 0.03 0.02 0.03 -0.04 7.38 7.42 1f0dA19 PHE 5 HZ 0.03 0.01 0.02 -0.04 7.32 7.33 1f0dA19 LYS 6 H 0.12 0.07 -0.82 -0.55 8.42 7.23 1f0dA19 LYS 6 HA 0.05 0.06 0.35 -0.75 4.32 4.03 1f0dA19 LYS 6 HB2 -0.01 0.21 -0.06 -0.04 1.87 1.97 1f0dA19 LYS 6 HB3 -0.01 0.00 0.07 -0.04 1.79 1.81 1f0dA19 LYS 6 HG2 0.05 -0.07 -0.07 -0.04 1.46 1.33 1f0dA19 LYS 6 HG3 -0.01 -0.02 0.02 -0.04 1.46 1.40 1f0dA19 LYS 6 HD2 -0.04 -0.01 0.00 -0.04 1.69 1.61 1f0dA19 LYS 6 HD3 -0.01 0.02 0.03 -0.04 1.68 1.67 1f0dA19 LYS 6 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.93 1f0dA19 LYS 6 HE3 0.02 -0.00 -0.04 -0.04 2.99 2.92 1f0dA19 LYS 7 H -0.01 0.52 -0.77 -0.55 8.42 7.61 1f0dA19 LYS 7 HA -0.08 0.08 0.50 -0.75 4.32 4.07 1f0dA19 LYS 7 HB2 -0.04 0.02 -0.46 -0.04 1.87 1.34 1f0dA19 LYS 7 HB3 -0.07 -0.03 0.05 -0.04 1.79 1.70 1f0dA19 LYS 7 HG2 -0.16 -0.05 0.08 -0.04 1.46 1.29 1f0dA19 LYS 7 HG3 -0.07 0.06 0.08 -0.04 1.46 1.49 1f0dA19 LYS 7 HD2 -0.06 -0.03 -0.01 -0.04 1.69 1.55 1f0dA19 LYS 7 HD3 -0.13 0.05 0.02 -0.04 1.68 1.57 1f0dA19 LYS 7 HE2 -0.05 -0.01 0.02 -0.04 2.99 2.91 1f0dA19 LYS 7 HE3 -0.05 0.02 0.02 -0.04 2.99 2.94 1f0dA19 ILE 8 H -0.10 0.32 0.01 -0.55 8.25 7.93 1f0dA19 ILE 8 HA -0.17 0.00 0.32 -0.75 4.18 3.57 1f0dA19 ILE 8 HB -0.13 0.03 0.09 -0.04 1.89 1.84 1f0dA19 ILE 8 HG12 -0.62 -0.04 0.04 -0.04 1.49 0.83 1f0dA19 ILE 8 HG13 -0.31 0.02 0.17 -0.04 1.21 1.04 1f0dA19 ILE 8 HG23 -0.15 -0.03 0.01 -0.04 0.93 0.72 1f0dA19 ILE 8 HD13 -0.22 0.01 0.07 -0.04 0.88 0.70 1f0dA19 GLY 9 H -0.20 0.05 -0.77 -0.55 8.43 6.96 1f0dA19 GLY 9 HA2 -0.32 -0.04 0.38 -0.51 4.01 3.53 1f0dA19 GLY 9 HA3 -0.63 0.05 0.31 -0.51 4.01 3.23 1f0dA19 ILE 10 H -0.17 0.43 0.47 -0.55 8.25 8.43 1f0dA19 ILE 10 HA -0.16 0.12 0.62 -0.75 4.18 4.02 1f0dA19 ILE 10 HB -0.18 0.23 -0.25 -0.04 1.89 1.65 1f0dA19 ILE 10 HG12 -0.00 -0.01 -0.07 -0.04 1.49 1.36 1f0dA19 ILE 10 HG13 0.02 -0.07 -0.21 -0.04 1.21 0.90 1f0dA19 ILE 10 HG23 -0.07 0.04 -0.07 -0.04 0.93 0.79 1f0dA19 ILE 10 HD13 -0.01 0.01 0.04 -0.04 0.88 0.88 1f0dA19 GLY 11 H -0.03 0.35 0.29 -0.55 8.43 8.50 1f0dA19 GLY 11 HA2 0.05 0.14 0.54 -0.51 4.01 4.23 1f0dA19 GLY 11 HA3 0.02 0.10 0.43 -0.51 4.01 4.04 1f0dA19 LYS 12 H 0.10 0.16 0.06 -0.55 8.42 8.19 1f0dA19 LYS 12 HA 0.19 0.16 0.58 -0.75 4.32 4.50 1f0dA19 LYS 12 HB2 0.12 0.07 0.08 -0.04 1.87 2.09 1f0dA19 LYS 12 HB3 0.11 0.04 0.08 -0.04 1.79 1.97 1f0dA19 LYS 12 HG2 0.14 -0.04 0.08 -0.04 1.46 1.60 1f0dA19 LYS 12 HG3 0.38 0.05 -0.31 -0.04 1.46 1.54 1f0dA19 LYS 12 HD2 0.11 0.04 -0.06 -0.04 1.69 1.74 1f0dA19 LYS 12 HD3 0.08 0.02 -0.02 -0.04 1.68 1.72 1f0dA19 LYS 12 HE2 0.31 -0.05 -0.08 -0.04 2.99 3.13 1f0dA19 LYS 12 HE3 0.17 0.04 -0.06 -0.04 2.99 3.10 1f0dA19 PHE 13 H 0.32 0.05 -0.78 -0.55 8.34 7.38 1f0dA19 PHE 13 HA 0.03 0.12 0.41 -0.75 4.62 4.43 1f0dA19 PHE 13 HB2 0.02 -0.08 -0.02 -0.04 3.15 3.03 1f0dA19 PHE 13 HB3 0.02 0.07 -0.06 -0.04 3.06 3.05 1f0dA19 PHE 13 HD2 0.00 -0.09 -0.15 -0.04 7.28 7.01 1f0dA19 PHE 13 HE2 -0.01 -0.01 -0.03 -0.04 7.38 7.29 1f0dA19 PHE 13 HZ -0.01 0.00 -0.01 -0.04 7.32 7.26 1f0dA19 LEU 14 H 0.20 0.34 -0.27 -0.55 8.37 8.10 1f0dA19 LEU 14 HA 0.11 0.13 0.57 -0.75 4.35 4.41 1f0dA19 LEU 14 HB2 0.11 0.15 0.20 -0.04 1.64 2.06 1f0dA19 LEU 14 HB3 0.09 0.03 0.01 -0.04 1.64 1.72 1f0dA19 LEU 14 HG 0.07 0.01 0.04 -0.04 1.64 1.72 1f0dA19 LEU 14 HD13 0.12 -0.03 -0.11 -0.04 0.93 0.87 1f0dA19 LEU 14 HD23 0.06 0.01 0.03 -0.04 0.89 0.95 1f0dA19 HIS 15 H 0.20 0.17 -0.25 -0.55 8.41 7.99 1f0dA19 HIS 15 HA 0.02 0.10 0.42 -0.75 4.63 4.42 1f0dA19 HIS 15 HB2 0.03 0.03 0.13 -0.04 3.26 3.41 1f0dA19 HIS 15 HB3 0.05 0.01 0.15 -0.04 3.20 3.37 1f0dA19 HIS 15 HD2 0.02 -0.04 -0.00 -0.04 6.97 6.90 1f0dA19 HIS 15 HE1 -0.02 0.02 0.00 -0.04 7.75 7.70 1f0dA19 SER 16 H 0.07 0.08 -0.83 -0.55 8.46 7.24 1f0dA19 SER 16 HA -0.11 0.10 0.56 -0.75 4.49 4.29 1f0dA19 SER 16 HB2 -0.08 -0.00 0.08 -0.04 3.95 3.90 1f0dA19 SER 16 HB3 -0.06 0.07 0.19 -0.04 3.93 4.09 1f0dA19 ALA 17 H 0.09 0.24 -0.26 -0.55 8.40 7.93 1f0dA19 ALA 17 HA 0.24 -0.03 0.41 -0.75 4.34 4.20 1f0dA19 ALA 17 HB3 0.09 0.01 0.17 -0.04 1.41 1.64 1f0dA19 LYS 18 H 0.09 0.22 -0.70 -0.55 8.42 7.48 1f0dA19 LYS 18 HA 0.03 0.03 0.35 -0.75 4.32 3.98 1f0dA19 LYS 18 HB2 0.08 -0.07 0.07 -0.04 1.87 1.90 1f0dA19 LYS 18 HB3 0.15 0.22 0.06 -0.04 1.79 2.18 1f0dA19 LYS 18 HG2 0.07 0.01 -0.15 -0.04 1.46 1.34 1f0dA19 LYS 18 HG3 0.01 0.02 -0.00 -0.04 1.46 1.44 1f0dA19 LYS 18 HD2 0.01 -0.03 0.00 -0.04 1.69 1.63 1f0dA19 LYS 18 HD3 0.03 -0.03 0.01 -0.04 1.68 1.65 1f0dA19 LYS 18 HE2 -0.03 -0.05 0.01 -0.04 2.99 2.87 1f0dA19 LYS 18 HE3 0.12 0.06 0.00 -0.04 2.99 3.13 1f0dA19 LYS 19 H -0.10 0.25 -0.63 -0.55 8.42 7.39 1f0dA19 LYS 19 HA -0.27 0.01 0.50 -0.75 4.32 3.80 1f0dA19 LYS 19 HB2 -1.29 0.12 0.13 -0.04 1.87 0.78 1f0dA19 LYS 19 HB3 -0.75 -0.10 0.06 -0.04 1.79 0.96 1f0dA19 LYS 19 HG2 -0.18 -0.03 -0.02 -0.04 1.46 1.19 1f0dA19 LYS 19 HG3 -0.23 -0.02 0.24 -0.04 1.46 1.41 1f0dA19 LYS 19 HD2 -0.28 -0.03 0.03 -0.04 1.69 1.37 1f0dA19 LYS 19 HD3 -0.18 -0.03 0.01 -0.04 1.68 1.44 1f0dA19 LYS 19 HE2 -0.19 -0.01 0.04 -0.04 2.99 2.78 1f0dA19 LYS 19 HE3 -0.14 -0.03 0.01 -0.04 2.99 2.79 1f0dA19 PHE 20 H -0.08 0.19 -0.24 -0.55 8.34 7.65 1f0dA19 PHE 20 HA -0.02 0.16 0.60 -0.75 4.62 4.61 1f0dA19 PHE 20 HB2 -0.03 0.01 0.08 -0.04 3.15 3.17 1f0dA19 PHE 20 HB3 -0.03 -0.03 0.04 -0.04 3.06 3.00 1f0dA19 PHE 20 HD2 -0.05 0.06 -0.05 -0.04 7.28 7.19 1f0dA19 PHE 20 HE2 -0.08 -0.05 -0.03 -0.04 7.38 7.17 1f0dA19 PHE 20 HZ -0.08 -0.04 -0.03 -0.04 7.32 7.13