============================================================================= 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 15.355 0.966 2.207 -99.200 -91.000 TRP6 2 1.020 17.717 0.925 1.801 -99.200 -91.000 PHE 5 1.000 7.538 3.065 -4.915 -99.200 -91.000 PHE 13 1.000 -3.845 0.539 -4.189 -99.200 -91.000 HIS 15 0.900 -9.135 -0.009 5.316 -99.200 -91.000 PHE 20 1.000 -12.934 2.857 -5.536 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f0dA14 LYS 1 HA 0.03 -0.10 0.24 -0.75 4.32 3.73 1f0dA14 LYS 1 HB2 0.01 0.00 0.07 -0.04 1.87 1.91 1f0dA14 LYS 1 HB3 0.05 -0.01 0.12 -0.04 1.79 1.91 1f0dA14 LYS 1 HG2 -0.04 -0.00 -0.04 -0.04 1.46 1.33 1f0dA14 LYS 1 HG3 -0.05 0.04 -0.17 -0.04 1.46 1.24 1f0dA14 LYS 1 HD2 -0.17 -0.03 0.03 -0.04 1.69 1.48 1f0dA14 LYS 1 HD3 -0.07 0.01 0.02 -0.04 1.68 1.59 1f0dA14 LYS 1 HE2 -0.09 0.01 -0.00 -0.04 2.99 2.86 1f0dA14 LYS 1 HE3 -0.11 -0.00 -0.03 -0.04 2.99 2.80 1f0dA14 TRP 2 H 0.21 0.07 0.14 -0.55 7.97 7.84 1f0dA14 TRP 2 HA -0.01 0.29 0.91 -0.75 4.62 5.06 1f0dA14 TRP 2 HB2 -0.00 0.09 -0.00 -0.04 3.23 3.27 1f0dA14 TRP 2 HB3 0.02 -0.17 0.04 -0.04 3.23 3.09 1f0dA14 TRP 2 HD1 0.02 -0.03 -0.01 -0.04 7.22 7.17 1f0dA14 TRP 2 HE1 0.01 0.02 0.01 -0.04 10.20 10.20 1f0dA14 TRP 2 HE3 -0.01 0.21 -0.19 -0.04 7.59 7.56 1f0dA14 TRP 2 HZ2 0.00 -0.01 0.01 -0.04 7.44 7.41 1f0dA14 TRP 2 HZ3 -0.01 0.03 0.01 -0.04 7.13 7.12 1f0dA14 TRP 2 HH2 -0.00 -0.00 0.01 -0.04 7.19 7.15 1f0dA14 LYS 3 H -0.49 0.24 0.12 -0.55 8.42 7.74 1f0dA14 LYS 3 HA -0.01 0.15 0.57 -0.75 4.32 4.27 1f0dA14 LYS 3 HB2 -0.23 0.03 0.14 -0.04 1.87 1.77 1f0dA14 LYS 3 HB3 -0.05 0.01 0.20 -0.04 1.79 1.91 1f0dA14 LYS 3 HG2 -0.12 0.02 0.03 -0.04 1.46 1.35 1f0dA14 LYS 3 HG3 -0.32 0.02 -0.02 -0.04 1.46 1.10 1f0dA14 LYS 3 HD2 -0.22 0.01 0.03 -0.04 1.69 1.48 1f0dA14 LYS 3 HD3 -0.10 -0.00 0.04 -0.04 1.68 1.58 1f0dA14 LYS 3 HE2 -0.12 0.01 0.01 -0.04 2.99 2.86 1f0dA14 LYS 3 HE3 -0.13 0.01 -0.00 -0.04 2.99 2.82 1f0dA14 LEU 4 H 0.26 0.17 -0.76 -0.55 8.37 7.49 1f0dA14 LEU 4 HA 0.18 0.14 0.37 -0.75 4.35 4.28 1f0dA14 LEU 4 HB2 0.20 0.07 0.05 -0.04 1.64 1.91 1f0dA14 LEU 4 HB3 0.28 -0.01 0.03 -0.04 1.64 1.90 1f0dA14 LEU 4 HG 0.42 -0.08 -0.07 -0.04 1.64 1.87 1f0dA14 LEU 4 HD13 0.36 0.01 -0.25 -0.04 0.93 1.01 1f0dA14 LEU 4 HD23 0.21 0.01 0.00 -0.04 0.89 1.07 1f0dA14 PHE 5 H 0.36 0.19 -0.36 -0.55 8.34 7.97 1f0dA14 PHE 5 HA 0.06 0.07 0.47 -0.75 4.62 4.47 1f0dA14 PHE 5 HB2 0.04 0.06 0.10 -0.04 3.15 3.31 1f0dA14 PHE 5 HB3 0.03 0.05 -0.04 -0.04 3.06 3.05 1f0dA14 PHE 5 HD2 0.05 -0.05 -0.08 -0.04 7.28 7.16 1f0dA14 PHE 5 HE2 0.05 0.02 -0.01 -0.04 7.38 7.40 1f0dA14 PHE 5 HZ 0.04 0.03 0.00 -0.04 7.32 7.35 1f0dA14 LYS 6 H 0.16 0.26 -0.42 -0.55 8.42 7.87 1f0dA14 LYS 6 HA 0.06 0.05 0.36 -0.75 4.32 4.04 1f0dA14 LYS 6 HB2 0.06 0.08 0.15 -0.04 1.87 2.12 1f0dA14 LYS 6 HB3 0.04 0.03 -0.03 -0.04 1.79 1.79 1f0dA14 LYS 6 HG2 0.02 -0.00 0.08 -0.04 1.46 1.52 1f0dA14 LYS 6 HG3 0.03 -0.01 0.09 -0.04 1.46 1.52 1f0dA14 LYS 6 HD2 -0.00 0.02 0.07 -0.04 1.69 1.73 1f0dA14 LYS 6 HD3 -0.01 0.01 0.03 -0.04 1.68 1.67 1f0dA14 LYS 6 HE2 0.01 -0.04 0.02 -0.04 2.99 2.94 1f0dA14 LYS 6 HE3 -0.02 0.01 0.02 -0.04 2.99 2.95 1f0dA14 LYS 7 H 0.07 0.21 -0.96 -0.55 8.42 7.19 1f0dA14 LYS 7 HA 0.04 -0.01 0.54 -0.75 4.32 4.12 1f0dA14 LYS 7 HB2 0.04 0.09 -0.41 -0.04 1.87 1.55 1f0dA14 LYS 7 HB3 0.05 0.05 0.00 -0.04 1.79 1.85 1f0dA14 LYS 7 HG2 0.04 -0.18 0.11 -0.04 1.46 1.38 1f0dA14 LYS 7 HG3 0.03 0.04 0.07 -0.04 1.46 1.56 1f0dA14 LYS 7 HD2 0.04 0.04 0.02 -0.04 1.69 1.75 1f0dA14 LYS 7 HD3 0.03 -0.02 0.04 -0.04 1.68 1.69 1f0dA14 LYS 7 HE2 0.02 -0.02 0.01 -0.04 2.99 2.96 1f0dA14 LYS 7 HE3 0.02 0.03 0.00 -0.04 2.99 3.01 1f0dA14 ILE 8 H -0.01 0.30 0.05 -0.55 8.25 8.04 1f0dA14 ILE 8 HA -0.00 0.14 0.49 -0.75 4.18 4.05 1f0dA14 ILE 8 HB -0.14 0.03 0.01 -0.04 1.89 1.75 1f0dA14 ILE 8 HG12 -0.28 0.18 0.21 -0.04 1.49 1.56 1f0dA14 ILE 8 HG13 -0.03 -0.38 0.20 -0.04 1.21 0.95 1f0dA14 ILE 8 HG23 -0.34 0.08 0.05 -0.04 0.93 0.68 1f0dA14 ILE 8 HD13 -0.15 0.02 -0.01 -0.04 0.88 0.70 1f0dA14 GLY 9 H 0.07 -0.01 -0.04 -0.55 8.43 7.90 1f0dA14 GLY 9 HA2 0.02 0.14 0.46 -0.51 4.01 4.12 1f0dA14 GLY 9 HA3 -0.03 0.12 0.25 -0.51 4.01 3.85 1f0dA14 ILE 10 H 0.12 0.07 -0.00 -0.55 8.25 7.89 1f0dA14 ILE 10 HA 0.33 0.14 0.43 -0.75 4.18 4.32 1f0dA14 ILE 10 HB 0.04 0.04 0.11 -0.04 1.89 2.05 1f0dA14 ILE 10 HG12 -0.00 0.06 -0.03 -0.04 1.49 1.47 1f0dA14 ILE 10 HG13 0.01 -0.03 -0.01 -0.04 1.21 1.14 1f0dA14 ILE 10 HG23 0.04 0.04 0.06 -0.04 0.93 1.03 1f0dA14 ILE 10 HD13 -0.10 0.01 0.03 -0.04 0.88 0.77 1f0dA14 GLY 11 H 0.07 0.12 -0.15 -0.55 8.43 7.92 1f0dA14 GLY 11 HA2 0.02 0.13 0.46 -0.51 4.01 4.11 1f0dA14 GLY 11 HA3 0.02 0.10 0.28 -0.51 4.01 3.91 1f0dA14 LYS 12 H 0.06 0.05 -0.32 -0.55 8.42 7.66 1f0dA14 LYS 12 HA 0.12 0.10 0.46 -0.75 4.32 4.24 1f0dA14 LYS 12 HB2 0.06 0.01 0.07 -0.04 1.87 1.96 1f0dA14 LYS 12 HB3 0.00 0.03 0.06 -0.04 1.79 1.84 1f0dA14 LYS 12 HG2 -0.06 0.03 -0.02 -0.04 1.46 1.37 1f0dA14 LYS 12 HG3 0.08 -0.03 0.13 -0.04 1.46 1.61 1f0dA14 LYS 12 HD2 -0.05 0.01 0.01 -0.04 1.69 1.63 1f0dA14 LYS 12 HD3 0.01 -0.00 0.03 -0.04 1.68 1.68 1f0dA14 LYS 12 HE2 -0.02 0.02 0.03 -0.04 2.99 2.97 1f0dA14 LYS 12 HE3 -0.01 -0.02 0.06 -0.04 2.99 2.97 1f0dA14 PHE 13 H 0.19 0.06 -1.02 -0.55 8.34 7.02 1f0dA14 PHE 13 HA 0.02 0.05 0.48 -0.75 4.62 4.42 1f0dA14 PHE 13 HB2 -0.00 -0.06 0.44 -0.04 3.15 3.49 1f0dA14 PHE 13 HB3 0.00 0.00 0.07 -0.04 3.06 3.10 1f0dA14 PHE 13 HD2 0.01 -0.11 -0.30 -0.04 7.28 6.84 1f0dA14 PHE 13 HE2 0.01 -0.02 -0.06 -0.04 7.38 7.28 1f0dA14 PHE 13 HZ 0.01 0.01 -0.03 -0.04 7.32 7.26 1f0dA14 LEU 14 H 0.13 0.42 -0.10 -0.55 8.37 8.27 1f0dA14 LEU 14 HA 0.09 0.06 0.45 -0.75 4.35 4.20 1f0dA14 LEU 14 HB2 -0.00 0.13 0.21 -0.04 1.64 1.94 1f0dA14 LEU 14 HB3 -0.06 0.02 0.00 -0.04 1.64 1.56 1f0dA14 LEU 14 HG 0.01 -0.00 0.07 -0.04 1.64 1.68 1f0dA14 LEU 14 HD13 0.04 -0.00 0.01 -0.04 0.93 0.94 1f0dA14 LEU 14 HD23 -0.01 0.01 0.04 -0.04 0.89 0.88 1f0dA14 HIS 15 H 0.06 0.17 -0.70 -0.55 8.41 7.39 1f0dA14 HIS 15 HA -0.03 0.04 0.36 -0.75 4.63 4.24 1f0dA14 HIS 15 HB2 -0.04 0.15 0.13 -0.04 3.26 3.46 1f0dA14 HIS 15 HB3 -0.07 0.02 -0.01 -0.04 3.20 3.09 1f0dA14 HIS 15 HD2 -0.02 -0.04 0.02 -0.04 6.97 6.88 1f0dA14 HIS 15 HE1 -0.02 0.00 -0.00 -0.04 7.75 7.68 1f0dA14 SER 16 H 0.05 0.35 -0.62 -0.55 8.46 7.69 1f0dA14 SER 16 HA -0.27 0.05 0.45 -0.75 4.49 3.96 1f0dA14 SER 16 HB2 -0.07 0.03 0.21 -0.04 3.95 4.08 1f0dA14 SER 16 HB3 0.10 0.04 0.06 -0.04 3.93 4.10 1f0dA14 ALA 17 H 0.05 0.23 -0.24 -0.55 8.40 7.89 1f0dA14 ALA 17 HA 0.15 0.04 0.37 -0.75 4.34 4.14 1f0dA14 ALA 17 HB3 0.07 -0.01 0.15 -0.04 1.41 1.57 1f0dA14 LYS 18 H -0.01 0.36 -0.49 -0.55 8.42 7.72 1f0dA14 LYS 18 HA 0.00 0.02 0.40 -0.75 4.32 3.99 1f0dA14 LYS 18 HB2 0.05 0.16 0.15 -0.04 1.87 2.19 1f0dA14 LYS 18 HB3 -0.00 -0.02 -0.01 -0.04 1.79 1.72 1f0dA14 LYS 18 HG2 0.02 -0.01 0.03 -0.04 1.46 1.46 1f0dA14 LYS 18 HG3 0.05 -0.03 0.01 -0.04 1.46 1.45 1f0dA14 LYS 18 HD2 0.06 -0.03 0.01 -0.04 1.69 1.70 1f0dA14 LYS 18 HD3 0.02 0.01 0.02 -0.04 1.68 1.69 1f0dA14 LYS 18 HE2 0.02 0.01 0.02 -0.04 2.99 2.99 1f0dA14 LYS 18 HE3 0.02 -0.02 0.00 -0.04 2.99 2.95 1f0dA14 LYS 19 H -0.24 0.31 -0.59 -0.55 8.42 7.34 1f0dA14 LYS 19 HA -0.15 0.03 0.56 -0.75 4.32 4.00 1f0dA14 LYS 19 HB2 -0.29 -0.08 0.10 -0.04 1.87 1.55 1f0dA14 LYS 19 HB3 -0.52 0.05 0.25 -0.04 1.79 1.53 1f0dA14 LYS 19 HG2 -2.87 0.07 -0.17 -0.04 1.46 -1.55 1f0dA14 LYS 19 HG3 -0.52 -0.05 0.04 -0.04 1.46 0.89 1f0dA14 LYS 19 HD2 -0.38 -0.02 0.03 -0.04 1.69 1.28 1f0dA14 LYS 19 HD3 -0.28 -0.04 -0.01 -0.04 1.68 1.31 1f0dA14 LYS 19 HE2 -0.01 -0.04 0.01 -0.04 2.99 2.91 1f0dA14 LYS 19 HE3 -0.10 0.02 0.05 -0.04 2.99 2.92 1f0dA14 PHE 20 H -0.08 0.37 -0.58 -0.55 8.34 7.49 1f0dA14 PHE 20 HA 0.02 0.16 0.69 -0.75 4.62 4.73 1f0dA14 PHE 20 HB2 0.03 0.02 0.06 -0.04 3.15 3.23 1f0dA14 PHE 20 HB3 0.02 -0.07 0.04 -0.04 3.06 3.02 1f0dA14 PHE 20 HD2 0.04 0.08 -0.10 -0.04 7.28 7.25 1f0dA14 PHE 20 HE2 0.03 -0.04 -0.06 -0.04 7.38 7.27 1f0dA14 PHE 20 HZ 0.01 -0.05 -0.04 -0.04 7.32 7.20