============================================================================= 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 -4.752 12.260 7.857 -99.200 -91.000 TRP6 2 1.020 -5.366 13.856 9.535 -99.200 -91.000 PHE 5 1.000 -9.052 1.865 4.253 -99.200 -91.000 PHE 13 1.000 3.430 -2.612 -3.711 -99.200 -91.000 HIS 15 0.900 8.801 -0.386 5.316 -99.200 -91.000 PHE 20 1.000 15.274 0.071 -5.465 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d9jA15 LYS 1 HA -0.05 -0.11 0.23 -0.75 4.32 3.63 1d9jA15 LYS 1 HB2 -0.17 0.02 0.05 -0.04 1.87 1.72 1d9jA15 LYS 1 HB3 -0.12 -0.04 -0.01 -0.04 1.79 1.58 1d9jA15 LYS 1 HG2 -0.21 -0.01 0.04 -0.04 1.46 1.23 1d9jA15 LYS 1 HG3 -0.13 0.01 0.06 -0.04 1.46 1.35 1d9jA15 LYS 1 HD2 -0.13 0.01 0.03 -0.04 1.69 1.56 1d9jA15 LYS 1 HD3 -0.13 -0.00 0.01 -0.04 1.68 1.52 1d9jA15 LYS 1 HE2 -0.13 -0.00 0.02 -0.04 2.99 2.83 1d9jA15 LYS 1 HE3 -0.10 0.02 0.01 -0.04 2.99 2.88 1d9jA15 TRP 2 H 0.15 0.07 0.14 -0.55 7.97 7.79 1d9jA15 TRP 2 HA 0.01 0.17 0.43 -0.75 4.62 4.47 1d9jA15 TRP 2 HB2 -0.00 0.10 -0.55 -0.04 3.23 2.75 1d9jA15 TRP 2 HB3 0.01 -0.14 0.12 -0.04 3.23 3.18 1d9jA15 TRP 2 HD1 0.01 -0.06 0.11 -0.04 7.22 7.25 1d9jA15 TRP 2 HE1 0.00 -0.00 0.05 -0.04 10.20 10.21 1d9jA15 TRP 2 HE3 -0.00 -0.02 -0.04 -0.04 7.59 7.49 1d9jA15 TRP 2 HZ2 0.00 -0.01 0.02 -0.04 7.44 7.42 1d9jA15 TRP 2 HZ3 -0.00 -0.00 0.00 -0.04 7.13 7.09 1d9jA15 TRP 2 HH2 -0.00 -0.00 0.01 -0.04 7.19 7.16 1d9jA15 LYS 3 H 0.20 0.26 0.14 -0.55 8.42 8.47 1d9jA15 LYS 3 HA 0.11 0.05 0.33 -0.75 4.32 4.06 1d9jA15 LYS 3 HB2 -0.07 0.00 0.14 -0.04 1.87 1.89 1d9jA15 LYS 3 HB3 0.01 0.07 -0.09 -0.04 1.79 1.74 1d9jA15 LYS 3 HG2 -0.01 0.03 0.02 -0.04 1.46 1.46 1d9jA15 LYS 3 HG3 -0.01 -0.01 0.08 -0.04 1.46 1.49 1d9jA15 LYS 3 HD2 -0.15 0.01 0.01 -0.04 1.69 1.52 1d9jA15 LYS 3 HD3 -0.09 0.04 0.01 -0.04 1.68 1.59 1d9jA15 LYS 3 HE2 -0.20 -0.04 0.05 -0.04 2.99 2.77 1d9jA15 LYS 3 HE3 -0.42 0.02 0.03 -0.04 2.99 2.59 1d9jA15 LEU 4 H 0.19 -0.02 -0.82 -0.55 8.37 7.18 1d9jA15 LEU 4 HA 0.12 0.07 0.30 -0.75 4.35 4.09 1d9jA15 LEU 4 HB2 0.15 0.03 0.06 -0.04 1.64 1.83 1d9jA15 LEU 4 HB3 0.18 -0.11 0.13 -0.04 1.64 1.80 1d9jA15 LEU 4 HG 0.35 0.02 -0.27 -0.04 1.64 1.70 1d9jA15 LEU 4 HD13 0.11 0.01 0.00 -0.04 0.93 1.01 1d9jA15 LEU 4 HD23 0.09 0.01 -0.01 -0.04 0.89 0.95 1d9jA15 PHE 5 H 0.32 0.30 0.00 -0.55 8.34 8.41 1d9jA15 PHE 5 HA 0.03 0.11 0.60 -0.75 4.62 4.61 1d9jA15 PHE 5 HB2 0.04 0.02 0.16 -0.04 3.15 3.33 1d9jA15 PHE 5 HB3 0.03 0.01 -0.02 -0.04 3.06 3.04 1d9jA15 PHE 5 HD2 0.02 -0.03 -0.07 -0.04 7.28 7.16 1d9jA15 PHE 5 HE2 0.01 0.02 0.00 -0.04 7.38 7.37 1d9jA15 PHE 5 HZ 0.01 0.03 0.01 -0.04 7.32 7.32 1d9jA15 LYS 6 H 0.18 0.27 -0.30 -0.55 8.42 8.02 1d9jA15 LYS 6 HA 0.07 0.03 0.42 -0.75 4.32 4.08 1d9jA15 LYS 6 HB2 0.12 -0.02 0.10 -0.04 1.87 2.02 1d9jA15 LYS 6 HB3 0.06 0.02 0.05 -0.04 1.79 1.87 1d9jA15 LYS 6 HG2 0.07 -0.02 0.06 -0.04 1.46 1.54 1d9jA15 LYS 6 HG3 0.11 0.01 -0.04 -0.04 1.46 1.50 1d9jA15 LYS 6 HD2 0.06 -0.00 0.01 -0.04 1.69 1.72 1d9jA15 LYS 6 HD3 0.04 -0.01 0.04 -0.04 1.68 1.71 1d9jA15 LYS 6 HE2 0.05 0.03 -0.00 -0.04 2.99 3.02 1d9jA15 LYS 6 HE3 0.06 0.00 -0.01 -0.04 2.99 3.00 1d9jA15 LYS 7 H 0.05 0.32 -0.78 -0.55 8.42 7.46 1d9jA15 LYS 7 HA 0.01 -0.03 0.89 -0.75 4.32 4.44 1d9jA15 LYS 7 HB2 0.03 0.15 0.00 -0.04 1.87 2.01 1d9jA15 LYS 7 HB3 0.02 -0.02 0.09 -0.04 1.79 1.84 1d9jA15 LYS 7 HG2 0.02 0.00 -0.34 -0.04 1.46 1.10 1d9jA15 LYS 7 HG3 0.04 0.35 -0.14 -0.04 1.46 1.67 1d9jA15 LYS 7 HD2 0.02 -0.02 -0.12 -0.04 1.69 1.53 1d9jA15 LYS 7 HD3 0.01 0.00 -0.05 -0.04 1.68 1.61 1d9jA15 LYS 7 HE2 -0.01 -0.02 -0.07 -0.04 2.99 2.85 1d9jA15 LYS 7 HE3 -0.01 -0.00 -0.05 -0.04 2.99 2.88 1d9jA15 ILE 8 H -0.07 0.42 -0.07 -0.55 8.25 7.98 1d9jA15 ILE 8 HA -0.09 0.12 0.49 -0.75 4.18 3.95 1d9jA15 ILE 8 HB -0.31 0.08 0.23 -0.04 1.89 1.85 1d9jA15 ILE 8 HG12 -0.19 0.08 0.23 -0.04 1.49 1.57 1d9jA15 ILE 8 HG13 -1.16 -0.05 0.15 -0.04 1.21 0.11 1d9jA15 ILE 8 HG23 -0.29 -0.00 0.02 -0.04 0.93 0.62 1d9jA15 ILE 8 HD13 -0.17 0.01 0.05 -0.04 0.88 0.73 1d9jA15 GLY 9 H -0.04 -0.13 -0.28 -0.55 8.43 7.43 1d9jA15 GLY 9 HA2 0.02 0.18 0.46 -0.51 4.01 4.16 1d9jA15 GLY 9 HA3 -0.03 0.08 0.25 -0.51 4.01 3.80 1d9jA15 ILE 10 H -0.04 0.13 0.09 -0.55 8.25 7.88 1d9jA15 ILE 10 HA 0.01 0.14 0.51 -0.75 4.18 4.09 1d9jA15 ILE 10 HB -0.10 0.01 0.14 -0.04 1.89 1.91 1d9jA15 ILE 10 HG12 -0.02 0.03 -0.01 -0.04 1.49 1.46 1d9jA15 ILE 10 HG13 -0.15 -0.01 0.08 -0.04 1.21 1.09 1d9jA15 ILE 10 HG23 0.00 -0.01 -0.02 -0.04 0.93 0.87 1d9jA15 ILE 10 HD13 -0.17 0.01 0.01 -0.04 0.88 0.69 1d9jA15 GLY 11 H 0.02 0.02 -0.06 -0.55 8.43 7.86 1d9jA15 GLY 11 HA2 0.01 0.05 0.45 -0.51 4.01 4.01 1d9jA15 GLY 11 HA3 0.01 0.07 0.50 -0.51 4.01 4.09 1d9jA15 LYS 12 H 0.07 0.12 -0.33 -0.55 8.42 7.72 1d9jA15 LYS 12 HA 0.17 0.06 0.41 -0.75 4.32 4.21 1d9jA15 LYS 12 HB2 0.12 0.01 0.06 -0.04 1.87 2.02 1d9jA15 LYS 12 HB3 0.09 0.02 0.04 -0.04 1.79 1.90 1d9jA15 LYS 12 HG2 0.10 -0.09 -0.17 -0.04 1.46 1.26 1d9jA15 LYS 12 HG3 0.14 0.06 -0.34 -0.04 1.46 1.28 1d9jA15 LYS 12 HD2 0.06 -0.03 -0.04 -0.04 1.69 1.64 1d9jA15 LYS 12 HD3 0.05 0.05 -0.08 -0.04 1.68 1.66 1d9jA15 LYS 12 HE2 0.08 -0.03 0.06 -0.04 2.99 3.05 1d9jA15 LYS 12 HE3 0.11 -0.01 -0.04 -0.04 2.99 3.01 1d9jA15 PHE 13 H 0.22 0.11 -0.86 -0.55 8.34 7.25 1d9jA15 PHE 13 HA 0.03 0.05 0.49 -0.75 4.62 4.44 1d9jA15 PHE 13 HB2 0.01 0.22 0.38 -0.04 3.15 3.72 1d9jA15 PHE 13 HB3 0.01 0.07 0.27 -0.04 3.06 3.37 1d9jA15 PHE 13 HD2 0.02 0.03 -0.08 -0.04 7.28 7.21 1d9jA15 PHE 13 HE2 0.02 -0.00 -0.02 -0.04 7.38 7.34 1d9jA15 PHE 13 HZ 0.02 -0.00 -0.01 -0.04 7.32 7.29 1d9jA15 LEU 14 H 0.16 0.68 0.03 -0.55 8.37 8.70 1d9jA15 LEU 14 HA 0.11 0.02 0.46 -0.75 4.35 4.18 1d9jA15 LEU 14 HB2 0.07 0.08 0.15 -0.04 1.64 1.90 1d9jA15 LEU 14 HB3 -0.03 0.07 0.00 -0.04 1.64 1.65 1d9jA15 LEU 14 HG 0.04 -0.06 0.09 -0.04 1.64 1.67 1d9jA15 LEU 14 HD13 0.12 -0.00 0.03 -0.04 0.93 1.03 1d9jA15 LEU 14 HD23 0.02 0.01 0.00 -0.04 0.89 0.88 1d9jA15 HIS 15 H 0.06 0.27 -0.75 -0.55 8.41 7.44 1d9jA15 HIS 15 HA -0.02 0.01 0.32 -0.75 4.63 4.18 1d9jA15 HIS 15 HB2 -0.02 0.40 0.11 -0.04 3.26 3.71 1d9jA15 HIS 15 HB3 -0.05 -0.02 -0.03 -0.04 3.20 3.06 1d9jA15 HIS 15 HD2 -0.00 -0.03 0.06 -0.04 6.97 6.96 1d9jA15 HIS 15 HE1 -0.02 -0.01 0.00 -0.04 7.75 7.68 1d9jA15 SER 16 H -0.01 0.36 -0.70 -0.55 8.46 7.57 1d9jA15 SER 16 HA -0.10 0.08 0.53 -0.75 4.49 4.25 1d9jA15 SER 16 HB2 -0.12 0.01 0.09 -0.04 3.95 3.89 1d9jA15 SER 16 HB3 -0.10 0.12 0.12 -0.04 3.93 4.04 1d9jA15 ALA 17 H 0.02 0.40 -0.11 -0.55 8.40 8.16 1d9jA15 ALA 17 HA 0.20 0.05 0.44 -0.75 4.34 4.28 1d9jA15 ALA 17 HB3 0.09 -0.01 0.13 -0.04 1.41 1.57 1d9jA15 LYS 18 H -0.04 0.29 -0.75 -0.55 8.42 7.36 1d9jA15 LYS 18 HA -0.01 0.04 0.40 -0.75 4.32 4.00 1d9jA15 LYS 18 HB2 0.04 0.21 0.12 -0.04 1.87 2.19 1d9jA15 LYS 18 HB3 -0.02 0.01 -0.05 -0.04 1.79 1.68 1d9jA15 LYS 18 HG2 0.00 -0.02 0.05 -0.04 1.46 1.46 1d9jA15 LYS 18 HG3 0.04 -0.03 0.01 -0.04 1.46 1.44 1d9jA15 LYS 18 HD2 -0.00 0.01 -0.02 -0.04 1.69 1.64 1d9jA15 LYS 18 HD3 0.02 -0.03 0.01 -0.04 1.68 1.63 1d9jA15 LYS 18 HE2 0.10 0.08 0.02 -0.04 2.99 3.15 1d9jA15 LYS 18 HE3 0.04 -0.03 -0.00 -0.04 2.99 2.96 1d9jA15 LYS 19 H -0.30 0.33 -0.37 -0.55 8.42 7.53 1d9jA15 LYS 19 HA -0.23 0.06 0.45 -0.75 4.32 3.85 1d9jA15 LYS 19 HB2 -0.35 -0.04 0.09 -0.04 1.87 1.53 1d9jA15 LYS 19 HB3 -0.85 0.24 0.13 -0.04 1.79 1.28 1d9jA15 LYS 19 HG2 -0.56 -0.04 0.01 -0.04 1.46 0.83 1d9jA15 LYS 19 HG3 -1.44 0.02 -0.21 -0.04 1.46 -0.21 1d9jA15 LYS 19 HD2 -0.09 -0.04 0.06 -0.04 1.69 1.59 1d9jA15 LYS 19 HD3 -0.18 0.03 0.21 -0.04 1.68 1.70 1d9jA15 LYS 19 HE2 -0.18 0.00 0.04 -0.04 2.99 2.81 1d9jA15 LYS 19 HE3 -0.08 -0.03 0.03 -0.04 2.99 2.87 1d9jA15 PHE 20 H -0.18 0.25 -0.80 -0.55 8.34 7.05 1d9jA15 PHE 20 HA 0.00 0.18 0.67 -0.75 4.62 4.73 1d9jA15 PHE 20 HB2 0.01 0.06 0.07 -0.04 3.15 3.25 1d9jA15 PHE 20 HB3 0.01 -0.04 0.04 -0.04 3.06 3.03 1d9jA15 PHE 20 HD2 0.00 0.04 -0.07 -0.04 7.28 7.21 1d9jA15 PHE 20 HE2 -0.01 -0.03 -0.06 -0.04 7.38 7.24 1d9jA15 PHE 20 HZ -0.01 -0.03 -0.04 -0.04 7.32 7.20