============================================================================= 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 -17.907 -6.091 3.611 -99.200 -91.000 TRP6 2 1.020 -18.753 -3.972 4.347 -99.200 -91.000 PHE 5 1.000 -8.922 -6.220 6.712 -99.200 -91.000 PHE 13 1.000 3.324 -3.584 -3.227 -99.200 -91.000 HIS 15 0.900 10.033 -0.341 4.967 -99.200 -91.000 PHE 20 1.000 14.841 -0.374 -5.253 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d9jA13 LYS 1 HA -0.33 0.00 0.20 -0.75 4.32 3.43 1d9jA13 LYS 1 HB2 -0.36 0.01 0.06 -0.04 1.87 1.54 1d9jA13 LYS 1 HB3 -0.64 -0.05 -0.00 -0.04 1.79 1.06 1d9jA13 LYS 1 HG2 0.16 -0.02 -0.10 -0.04 1.46 1.46 1d9jA13 LYS 1 HG3 -0.06 0.01 0.08 -0.04 1.46 1.45 1d9jA13 LYS 1 HD2 0.02 0.01 0.00 -0.04 1.69 1.68 1d9jA13 LYS 1 HD3 -0.09 0.01 0.02 -0.04 1.68 1.58 1d9jA13 LYS 1 HE2 0.01 0.02 0.00 -0.04 2.99 2.97 1d9jA13 LYS 1 HE3 -0.09 -0.02 -0.00 -0.04 2.99 2.84 1d9jA13 TRP 2 H -0.55 0.17 0.09 -0.55 7.97 7.12 1d9jA13 TRP 2 HA -0.01 0.21 0.66 -0.75 4.62 4.73 1d9jA13 TRP 2 HB2 0.02 -0.11 0.13 -0.04 3.23 3.23 1d9jA13 TRP 2 HB3 0.01 -0.02 0.20 -0.04 3.23 3.38 1d9jA13 TRP 2 HD1 -0.02 0.11 -0.37 -0.04 7.22 6.89 1d9jA13 TRP 2 HE1 -0.02 0.03 -0.04 -0.04 10.20 10.12 1d9jA13 TRP 2 HE3 0.01 -0.05 0.03 -0.04 7.59 7.54 1d9jA13 TRP 2 HZ2 -0.01 0.01 0.00 -0.04 7.44 7.40 1d9jA13 TRP 2 HZ3 0.01 0.01 0.01 -0.04 7.13 7.11 1d9jA13 TRP 2 HH2 -0.00 0.01 0.01 -0.04 7.19 7.17 1d9jA13 LYS 3 H 0.27 0.20 0.16 -0.55 8.42 8.50 1d9jA13 LYS 3 HA 0.14 0.11 0.39 -0.75 4.32 4.20 1d9jA13 LYS 3 HB2 0.09 0.05 0.12 -0.04 1.87 2.09 1d9jA13 LYS 3 HB3 0.11 0.03 0.16 -0.04 1.79 2.05 1d9jA13 LYS 3 HG2 0.17 -0.06 -0.17 -0.04 1.46 1.36 1d9jA13 LYS 3 HG3 0.09 0.05 -0.14 -0.04 1.46 1.42 1d9jA13 LYS 3 HD2 0.10 -0.03 0.07 -0.04 1.69 1.79 1d9jA13 LYS 3 HD3 0.09 0.03 -0.01 -0.04 1.68 1.75 1d9jA13 LYS 3 HE2 0.03 0.03 -0.00 -0.04 2.99 3.00 1d9jA13 LYS 3 HE3 0.05 0.01 0.01 -0.04 2.99 3.02 1d9jA13 LEU 4 H 0.26 -0.00 -0.74 -0.55 8.37 7.34 1d9jA13 LEU 4 HA 0.13 0.07 0.31 -0.75 4.35 4.10 1d9jA13 LEU 4 HB2 0.19 0.01 0.05 -0.04 1.64 1.84 1d9jA13 LEU 4 HB3 0.12 -0.01 0.01 -0.04 1.64 1.72 1d9jA13 LEU 4 HG 0.21 0.04 -0.41 -0.04 1.64 1.44 1d9jA13 LEU 4 HD13 0.07 -0.01 0.03 -0.04 0.93 0.98 1d9jA13 LEU 4 HD23 0.00 0.01 -0.03 -0.04 0.89 0.83 1d9jA13 PHE 5 H 0.28 0.42 -0.37 -0.55 8.34 8.12 1d9jA13 PHE 5 HA -0.01 0.08 0.50 -0.75 4.62 4.44 1d9jA13 PHE 5 HB2 -0.01 0.17 0.05 -0.04 3.15 3.31 1d9jA13 PHE 5 HB3 0.00 0.01 -0.09 -0.04 3.06 2.94 1d9jA13 PHE 5 HD2 -0.04 -0.04 -0.09 -0.04 7.28 7.07 1d9jA13 PHE 5 HE2 -0.05 -0.00 -0.01 -0.04 7.38 7.27 1d9jA13 PHE 5 HZ -0.04 -0.00 0.00 -0.04 7.32 7.23 1d9jA13 LYS 6 H 0.15 0.32 -0.34 -0.55 8.42 8.00 1d9jA13 LYS 6 HA 0.08 0.04 0.36 -0.75 4.32 4.04 1d9jA13 LYS 6 HB2 0.09 -0.07 0.15 -0.04 1.87 2.01 1d9jA13 LYS 6 HB3 0.07 0.14 0.08 -0.04 1.79 2.03 1d9jA13 LYS 6 HG2 0.05 -0.01 0.14 -0.04 1.46 1.60 1d9jA13 LYS 6 HG3 0.05 -0.02 0.05 -0.04 1.46 1.50 1d9jA13 LYS 6 HD2 0.03 0.04 -0.24 -0.04 1.69 1.47 1d9jA13 LYS 6 HD3 0.02 -0.01 0.07 -0.04 1.68 1.72 1d9jA13 LYS 6 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 1d9jA13 LYS 6 HE3 0.02 -0.01 0.02 -0.04 2.99 2.98 1d9jA13 LYS 7 H 0.02 0.22 -0.90 -0.55 8.42 7.21 1d9jA13 LYS 7 HA -0.01 0.19 0.78 -0.75 4.32 4.52 1d9jA13 LYS 7 HB2 -0.02 -0.04 0.10 -0.04 1.87 1.87 1d9jA13 LYS 7 HB3 0.01 -0.00 -0.14 -0.04 1.79 1.62 1d9jA13 LYS 7 HG2 0.03 0.13 -0.02 -0.04 1.46 1.56 1d9jA13 LYS 7 HG3 -0.02 0.02 -0.31 -0.04 1.46 1.11 1d9jA13 LYS 7 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.62 1d9jA13 LYS 7 HD3 -0.00 -0.04 -0.00 -0.04 1.68 1.60 1d9jA13 LYS 7 HE2 0.03 -0.03 -0.02 -0.04 2.99 2.93 1d9jA13 LYS 7 HE3 0.03 -0.00 -0.05 -0.04 2.99 2.92 1d9jA13 ILE 8 H -0.09 0.58 -0.14 -0.55 8.25 8.05 1d9jA13 ILE 8 HA -0.14 0.10 0.62 -0.75 4.18 4.01 1d9jA13 ILE 8 HB -0.46 0.24 0.23 -0.04 1.89 1.86 1d9jA13 ILE 8 HG12 -0.21 0.13 0.05 -0.04 1.49 1.43 1d9jA13 ILE 8 HG13 -0.98 -0.04 0.06 -0.04 1.21 0.20 1d9jA13 ILE 8 HG23 -0.47 -0.02 -0.01 -0.04 0.93 0.39 1d9jA13 ILE 8 HD13 -0.22 -0.01 0.04 -0.04 0.88 0.65 1d9jA13 GLY 9 H -0.04 0.20 -0.29 -0.55 8.43 7.74 1d9jA13 GLY 9 HA2 -0.01 0.15 0.84 -0.51 4.01 4.48 1d9jA13 GLY 9 HA3 0.02 0.06 0.33 -0.51 4.01 3.90 1d9jA13 ILE 10 H 0.02 0.16 -0.25 -0.55 8.25 7.63 1d9jA13 ILE 10 HA 0.24 0.24 0.88 -0.75 4.18 4.78 1d9jA13 ILE 10 HB -0.02 0.00 -0.06 -0.04 1.89 1.77 1d9jA13 ILE 10 HG12 -0.02 -0.05 -0.38 -0.04 1.49 1.01 1d9jA13 ILE 10 HG13 -0.01 -0.16 0.05 -0.04 1.21 1.05 1d9jA13 ILE 10 HG23 -0.08 0.03 -0.17 -0.04 0.93 0.68 1d9jA13 ILE 10 HD13 -0.03 -0.02 0.05 -0.04 0.88 0.83 1d9jA13 GLY 11 H 0.03 0.12 0.12 -0.55 8.43 8.15 1d9jA13 GLY 11 HA2 0.03 0.10 0.39 -0.51 4.01 4.03 1d9jA13 GLY 11 HA3 0.02 0.10 0.36 -0.51 4.01 3.98 1d9jA13 LYS 12 H 0.07 0.09 -0.34 -0.55 8.42 7.69 1d9jA13 LYS 12 HA 0.11 0.13 0.48 -0.75 4.32 4.28 1d9jA13 LYS 12 HB2 0.11 0.05 0.06 -0.04 1.87 2.06 1d9jA13 LYS 12 HB3 0.06 -0.02 0.03 -0.04 1.79 1.83 1d9jA13 LYS 12 HG2 0.06 -0.04 -0.28 -0.04 1.46 1.16 1d9jA13 LYS 12 HG3 0.01 0.03 -0.34 -0.04 1.46 1.11 1d9jA13 LYS 12 HD2 0.02 0.01 -0.04 -0.04 1.69 1.64 1d9jA13 LYS 12 HD3 0.02 -0.01 -0.06 -0.04 1.68 1.58 1d9jA13 LYS 12 HE2 -0.01 0.03 -0.07 -0.04 2.99 2.90 1d9jA13 LYS 12 HE3 -0.05 0.01 -0.10 -0.04 2.99 2.81 1d9jA13 PHE 13 H 0.22 0.40 -0.65 -0.55 8.34 7.76 1d9jA13 PHE 13 HA 0.04 0.05 0.39 -0.75 4.62 4.35 1d9jA13 PHE 13 HB2 0.01 -0.08 0.27 -0.04 3.15 3.31 1d9jA13 PHE 13 HB3 0.01 0.00 0.08 -0.04 3.06 3.12 1d9jA13 PHE 13 HD2 0.01 0.06 0.02 -0.04 7.28 7.33 1d9jA13 PHE 13 HE2 0.00 0.00 0.03 -0.04 7.38 7.37 1d9jA13 PHE 13 HZ 0.00 -0.01 0.02 -0.04 7.32 7.30 1d9jA13 LEU 14 H 0.19 0.39 -0.24 -0.55 8.37 8.15 1d9jA13 LEU 14 HA 0.15 0.06 0.49 -0.75 4.35 4.30 1d9jA13 LEU 14 HB2 0.08 0.05 0.12 -0.04 1.64 1.85 1d9jA13 LEU 14 HB3 0.04 0.06 -0.01 -0.04 1.64 1.68 1d9jA13 LEU 14 HG 0.04 -0.03 0.10 -0.04 1.64 1.71 1d9jA13 LEU 14 HD13 0.06 -0.01 0.01 -0.04 0.93 0.95 1d9jA13 LEU 14 HD23 0.01 0.01 0.02 -0.04 0.89 0.88 1d9jA13 HIS 15 H 0.17 0.35 -0.82 -0.55 8.41 7.57 1d9jA13 HIS 15 HA 0.04 0.03 0.34 -0.75 4.63 4.28 1d9jA13 HIS 15 HB2 0.01 0.04 0.20 -0.04 3.26 3.49 1d9jA13 HIS 15 HB3 -0.00 0.03 -0.00 -0.04 3.20 3.18 1d9jA13 HIS 15 HD2 0.00 -0.04 0.03 -0.04 6.97 6.92 1d9jA13 HIS 15 HE1 0.00 0.01 0.02 -0.04 7.75 7.73 1d9jA13 SER 16 H 0.14 0.29 -0.71 -0.55 8.46 7.63 1d9jA13 SER 16 HA 0.16 0.09 0.49 -0.75 4.49 4.48 1d9jA13 SER 16 HB2 0.05 0.02 0.08 -0.04 3.95 4.06 1d9jA13 SER 16 HB3 0.11 0.11 0.12 -0.04 3.93 4.24 1d9jA13 ALA 17 H 0.14 0.36 -0.14 -0.55 8.40 8.22 1d9jA13 ALA 17 HA 0.15 0.03 0.37 -0.75 4.34 4.14 1d9jA13 ALA 17 HB3 0.06 0.01 0.11 -0.04 1.41 1.55 1d9jA13 LYS 18 H 0.19 0.22 -0.93 -0.55 8.42 7.35 1d9jA13 LYS 18 HA 0.10 0.09 0.49 -0.75 4.32 4.23 1d9jA13 LYS 18 HB2 0.14 0.02 0.06 -0.04 1.87 2.05 1d9jA13 LYS 18 HB3 0.15 0.04 -0.02 -0.04 1.79 1.92 1d9jA13 LYS 18 HG2 0.06 -0.02 0.05 -0.04 1.46 1.52 1d9jA13 LYS 18 HG3 0.05 -0.00 0.05 -0.04 1.46 1.51 1d9jA13 LYS 18 HD2 -0.05 -0.01 -0.01 -0.04 1.69 1.57 1d9jA13 LYS 18 HD3 0.04 0.01 0.02 -0.04 1.68 1.71 1d9jA13 LYS 18 HE2 0.01 -0.02 0.00 -0.04 2.99 2.94 1d9jA13 LYS 18 HE3 0.01 0.00 0.01 -0.04 2.99 2.97 1d9jA13 LYS 19 H 0.21 0.59 -0.29 -0.55 8.42 8.38 1d9jA13 LYS 19 HA -0.14 0.07 0.55 -0.75 4.32 4.05 1d9jA13 LYS 19 HB2 -0.67 0.06 0.05 -0.04 1.87 1.27 1d9jA13 LYS 19 HB3 -0.36 -0.07 0.13 -0.04 1.79 1.44 1d9jA13 LYS 19 HG2 -0.02 -0.03 -0.02 -0.04 1.46 1.35 1d9jA13 LYS 19 HG3 0.12 0.13 0.24 -0.04 1.46 1.90 1d9jA13 LYS 19 HD2 0.05 -0.06 0.06 -0.04 1.69 1.70 1d9jA13 LYS 19 HD3 -0.04 -0.02 0.05 -0.04 1.68 1.62 1d9jA13 LYS 19 HE2 -0.06 0.01 -0.00 -0.04 2.99 2.89 1d9jA13 LYS 19 HE3 -0.06 -0.03 -0.01 -0.04 2.99 2.85 1d9jA13 PHE 20 H 0.29 0.26 -0.61 -0.55 8.34 7.73 1d9jA13 PHE 20 HA 0.01 0.19 0.66 -0.75 4.62 4.73 1d9jA13 PHE 20 HB2 0.02 0.09 0.06 -0.04 3.15 3.27 1d9jA13 PHE 20 HB3 0.01 -0.03 0.03 -0.04 3.06 3.03 1d9jA13 PHE 20 HD2 0.02 0.04 -0.02 -0.04 7.28 7.27 1d9jA13 PHE 20 HE2 0.01 -0.01 -0.06 -0.04 7.38 7.28 1d9jA13 PHE 20 HZ 0.01 -0.03 -0.05 -0.04 7.32 7.20