============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 5 1.000 3.881 -9.186 8.897 -99.200 -91.000 PHE 13 1.000 -5.380 0.198 6.561 -99.200 -91.000 HIS 15 0.900 -10.494 -4.060 -2.438 -99.200 -91.000 PHE 20 1.000 -16.239 -2.479 4.318 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d9pA13 LYS 1 HA -0.01 0.01 0.09 -0.75 4.32 3.66 1d9pA13 LYS 1 HB2 -0.00 0.02 0.05 -0.04 1.87 1.89 1d9pA13 LYS 1 HB3 0.00 -0.05 0.12 -0.04 1.79 1.82 1d9pA13 LYS 1 HG2 0.00 -0.01 -0.04 -0.04 1.46 1.37 1d9pA13 LYS 1 HG3 0.00 0.02 0.00 -0.04 1.46 1.45 1d9pA13 LYS 1 HD2 0.00 0.02 0.00 -0.04 1.69 1.68 1d9pA13 LYS 1 HD3 0.01 -0.01 0.02 -0.04 1.68 1.65 1d9pA13 LYS 1 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 1d9pA13 LYS 1 HE3 0.01 -0.05 -0.03 -0.04 2.99 2.88 1d9pA13 LEU 2 H -0.02 0.19 0.05 -0.55 8.37 8.04 1d9pA13 LEU 2 HA -0.04 -0.03 0.46 -0.75 4.35 3.99 1d9pA13 LEU 2 HB2 -0.05 0.02 0.24 -0.04 1.64 1.81 1d9pA13 LEU 2 HB3 -0.10 -0.04 0.11 -0.04 1.64 1.57 1d9pA13 LEU 2 HG -0.04 0.06 0.09 -0.04 1.64 1.70 1d9pA13 LEU 2 HD13 -0.05 0.01 0.06 -0.04 0.93 0.91 1d9pA13 LEU 2 HD23 -0.11 -0.00 0.02 -0.04 0.89 0.76 1d9pA13 LYS 3 H 0.02 0.19 0.36 -0.55 8.42 8.44 1d9pA13 LYS 3 HA 0.03 0.07 0.54 -0.75 4.32 4.20 1d9pA13 LYS 3 HB2 0.01 0.07 -0.44 -0.04 1.87 1.47 1d9pA13 LYS 3 HB3 0.02 -0.01 0.11 -0.04 1.79 1.86 1d9pA13 LYS 3 HG2 0.01 -0.08 0.12 -0.04 1.46 1.47 1d9pA13 LYS 3 HG3 0.00 0.32 0.09 -0.04 1.46 1.83 1d9pA13 LYS 3 HD2 -0.00 0.00 -0.12 -0.04 1.69 1.54 1d9pA13 LYS 3 HD3 0.00 -0.01 -0.05 -0.04 1.68 1.58 1d9pA13 LYS 3 HE2 0.00 -0.02 0.02 -0.04 2.99 2.95 1d9pA13 LYS 3 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.94 1d9pA13 LEU 4 H 0.10 0.07 0.23 -0.55 8.37 8.23 1d9pA13 LEU 4 HA 0.07 0.27 0.90 -0.75 4.35 4.83 1d9pA13 LEU 4 HB2 0.06 0.09 0.04 -0.04 1.64 1.79 1d9pA13 LEU 4 HB3 0.14 0.00 0.09 -0.04 1.64 1.84 1d9pA13 LEU 4 HG 0.05 -0.01 0.20 -0.04 1.64 1.84 1d9pA13 LEU 4 HD13 0.04 0.02 0.03 -0.04 0.93 0.98 1d9pA13 LEU 4 HD23 0.08 -0.00 -0.04 -0.04 0.89 0.90 1d9pA13 PHE 5 H 0.27 0.07 -0.02 -0.55 8.34 8.11 1d9pA13 PHE 5 HA 0.01 0.18 0.54 -0.75 4.62 4.60 1d9pA13 PHE 5 HB2 0.01 -0.03 0.09 -0.04 3.15 3.18 1d9pA13 PHE 5 HB3 0.01 0.05 -0.07 -0.04 3.06 3.02 1d9pA13 PHE 5 HD2 0.01 -0.05 -0.08 -0.04 7.28 7.12 1d9pA13 PHE 5 HE2 0.01 0.03 -0.02 -0.04 7.38 7.36 1d9pA13 PHE 5 HZ 0.01 0.03 -0.01 -0.04 7.32 7.31 1d9pA13 LYS 6 H 0.13 0.12 -0.28 -0.55 8.42 7.83 1d9pA13 LYS 6 HA 0.04 0.05 0.31 -0.75 4.32 3.97 1d9pA13 LYS 6 HB2 0.03 0.07 -0.05 -0.04 1.87 1.89 1d9pA13 LYS 6 HB3 0.00 0.07 -0.03 -0.04 1.79 1.80 1d9pA13 LYS 6 HG2 0.02 0.00 0.03 -0.04 1.46 1.47 1d9pA13 LYS 6 HG3 0.05 -0.06 -0.01 -0.04 1.46 1.40 1d9pA13 LYS 6 HD2 0.00 0.05 0.00 -0.04 1.69 1.71 1d9pA13 LYS 6 HD3 -0.02 0.01 0.01 -0.04 1.68 1.65 1d9pA13 LYS 6 HE2 0.01 -0.04 0.02 -0.04 2.99 2.94 1d9pA13 LYS 6 HE3 0.00 0.05 0.03 -0.04 2.99 3.03 1d9pA13 LYS 7 H 0.02 0.17 -0.94 -0.55 8.42 7.12 1d9pA13 LYS 7 HA -0.01 0.06 0.29 -0.75 4.32 3.91 1d9pA13 LYS 7 HB2 -0.02 0.21 0.07 -0.04 1.87 2.09 1d9pA13 LYS 7 HB3 -0.05 -0.00 -0.03 -0.04 1.79 1.67 1d9pA13 LYS 7 HG2 -0.01 -0.01 0.04 -0.04 1.46 1.44 1d9pA13 LYS 7 HG3 -0.00 0.01 0.03 -0.04 1.46 1.46 1d9pA13 LYS 7 HD2 -0.03 0.01 0.02 -0.04 1.69 1.65 1d9pA13 LYS 7 HD3 -0.02 -0.01 0.03 -0.04 1.68 1.64 1d9pA13 LYS 7 HE2 -0.01 -0.01 0.02 -0.04 2.99 2.95 1d9pA13 LYS 7 HE3 -0.00 -0.00 0.02 -0.04 2.99 2.96 1d9pA13 ILE 8 H -0.04 0.68 -0.47 -0.55 8.25 7.87 1d9pA13 ILE 8 HA -0.04 0.15 0.80 -0.75 4.18 4.33 1d9pA13 ILE 8 HB -0.09 0.03 0.03 -0.04 1.89 1.82 1d9pA13 ILE 8 HG12 -0.19 0.02 -0.09 -0.04 1.49 1.18 1d9pA13 ILE 8 HG13 -0.20 0.04 0.02 -0.04 1.21 1.03 1d9pA13 ILE 8 HG23 -0.08 -0.02 0.10 -0.04 0.93 0.89 1d9pA13 ILE 8 HD13 -0.69 -0.03 0.04 -0.04 0.88 0.16 1d9pA13 GLY 9 H 0.01 0.48 -0.20 -0.55 8.43 8.17 1d9pA13 GLY 9 HA2 0.13 0.01 0.72 -0.51 4.01 4.36 1d9pA13 GLY 9 HA3 0.02 0.05 0.40 -0.51 4.01 3.98 1d9pA13 ILE 10 H 0.03 0.20 -0.61 -0.55 8.25 7.33 1d9pA13 ILE 10 HA 0.02 0.22 0.80 -0.75 4.18 4.47 1d9pA13 ILE 10 HB 0.00 0.06 -0.09 -0.04 1.89 1.83 1d9pA13 ILE 10 HG12 -0.01 -0.01 -0.07 -0.04 1.49 1.36 1d9pA13 ILE 10 HG13 -0.01 0.09 -0.77 -0.04 1.21 0.47 1d9pA13 ILE 10 HG23 0.00 -0.00 0.07 -0.04 0.93 0.96 1d9pA13 ILE 10 HD13 -0.01 0.04 -0.10 -0.04 0.88 0.77 1d9pA13 GLY 11 H 0.07 -0.07 0.12 -0.55 8.43 8.00 1d9pA13 GLY 11 HA2 0.04 0.25 0.83 -0.51 4.01 4.62 1d9pA13 GLY 11 HA3 0.02 0.11 0.29 -0.51 4.01 3.93 1d9pA13 LYS 12 H 0.07 0.14 0.25 -0.55 8.42 8.33 1d9pA13 LYS 12 HA 0.06 0.13 0.48 -0.75 4.32 4.23 1d9pA13 LYS 12 HB2 0.08 0.11 0.29 -0.04 1.87 2.31 1d9pA13 LYS 12 HB3 0.06 0.04 0.01 -0.04 1.79 1.86 1d9pA13 LYS 12 HG2 0.02 0.00 0.08 -0.04 1.46 1.52 1d9pA13 LYS 12 HG3 0.02 0.05 0.07 -0.04 1.46 1.56 1d9pA13 LYS 12 HD2 -0.01 -0.04 0.06 -0.04 1.69 1.66 1d9pA13 LYS 12 HD3 0.03 0.02 0.06 -0.04 1.68 1.74 1d9pA13 LYS 12 HE2 -0.02 0.02 0.01 -0.04 2.99 2.97 1d9pA13 LYS 12 HE3 0.00 0.01 0.02 -0.04 2.99 2.98 1d9pA13 PHE 13 H 0.28 0.04 -0.19 -0.55 8.34 7.91 1d9pA13 PHE 13 HA 0.03 0.10 0.36 -0.75 4.62 4.35 1d9pA13 PHE 13 HB2 0.02 -0.05 -0.05 -0.04 3.15 3.02 1d9pA13 PHE 13 HB3 0.03 0.10 -0.17 -0.04 3.06 2.97 1d9pA13 PHE 13 HD2 0.02 -0.03 -0.04 -0.04 7.28 7.19 1d9pA13 PHE 13 HE2 0.03 0.01 -0.02 -0.04 7.38 7.35 1d9pA13 PHE 13 HZ 0.02 0.02 -0.02 -0.04 7.32 7.30 1d9pA13 LEU 14 H 0.16 0.04 -0.58 -0.55 8.37 7.44 1d9pA13 LEU 14 HA 0.12 0.08 0.29 -0.75 4.35 4.08 1d9pA13 LEU 14 HB2 0.07 0.17 0.05 -0.04 1.64 1.89 1d9pA13 LEU 14 HB3 0.07 0.02 -0.01 -0.04 1.64 1.68 1d9pA13 LEU 14 HG 0.09 -0.11 -0.26 -0.04 1.64 1.32 1d9pA13 LEU 14 HD13 0.04 0.07 0.03 -0.04 0.93 1.02 1d9pA13 LEU 14 HD23 0.09 -0.01 -0.12 -0.04 0.89 0.81 1d9pA13 HIS 15 H 0.15 0.28 -0.42 -0.55 8.41 7.88 1d9pA13 HIS 15 HA 0.00 0.08 0.41 -0.75 4.63 4.37 1d9pA13 HIS 15 HB2 -0.02 0.06 0.16 -0.04 3.26 3.42 1d9pA13 HIS 15 HB3 -0.06 0.04 0.20 -0.04 3.20 3.34 1d9pA13 HIS 15 HD2 -0.06 -0.01 -0.00 -0.04 6.97 6.85 1d9pA13 HIS 15 HE1 -0.01 0.02 -0.04 -0.04 7.75 7.67 1d9pA13 SER 16 H -0.04 0.39 -0.01 -0.55 8.46 8.25 1d9pA13 SER 16 HA -0.22 0.04 0.30 -0.75 4.49 3.85 1d9pA13 SER 16 HB2 -0.20 -0.00 0.09 -0.04 3.95 3.79 1d9pA13 SER 16 HB3 -0.26 0.03 0.14 -0.04 3.93 3.79 1d9pA13 ALA 17 H 0.04 0.19 -1.14 -0.55 8.40 6.94 1d9pA13 ALA 17 HA 0.07 0.03 0.63 -0.75 4.34 4.32 1d9pA13 ALA 17 HB3 0.10 0.05 0.05 -0.04 1.41 1.56 1d9pA13 LYS 18 H 0.07 0.62 -0.08 -0.55 8.42 8.48 1d9pA13 LYS 18 HA 0.06 0.07 0.63 -0.75 4.32 4.33 1d9pA13 LYS 18 HB2 0.15 0.14 0.29 -0.04 1.87 2.41 1d9pA13 LYS 18 HB3 0.10 -0.07 0.07 -0.04 1.79 1.85 1d9pA13 LYS 18 HG2 0.08 0.10 0.01 -0.04 1.46 1.62 1d9pA13 LYS 18 HG3 0.10 -0.09 0.00 -0.04 1.46 1.43 1d9pA13 LYS 18 HD2 0.05 0.01 0.11 -0.04 1.69 1.82 1d9pA13 LYS 18 HD3 0.05 -0.01 0.01 -0.04 1.68 1.69 1d9pA13 LYS 18 HE2 0.05 -0.02 0.00 -0.04 2.99 2.99 1d9pA13 LYS 18 HE3 0.04 -0.02 0.02 -0.04 2.99 2.99 1d9pA13 LYS 19 H 0.06 0.16 -0.25 -0.55 8.42 7.83 1d9pA13 LYS 19 HA 0.05 0.15 0.58 -0.75 4.32 4.35 1d9pA13 LYS 19 HB2 0.05 -0.03 -0.35 -0.04 1.87 1.49 1d9pA13 LYS 19 HB3 0.08 -0.02 -0.02 -0.04 1.79 1.78 1d9pA13 LYS 19 HG2 0.07 -0.03 0.12 -0.04 1.46 1.58 1d9pA13 LYS 19 HG3 0.04 0.08 0.13 -0.04 1.46 1.66 1d9pA13 LYS 19 HD2 0.04 -0.01 0.01 -0.04 1.69 1.69 1d9pA13 LYS 19 HD3 0.05 -0.02 -0.05 -0.04 1.68 1.63 1d9pA13 LYS 19 HE2 0.04 -0.03 -0.02 -0.04 2.99 2.95 1d9pA13 LYS 19 HE3 0.07 0.00 0.01 -0.04 2.99 3.04 1d9pA13 PHE 20 H 0.12 0.10 -0.21 -0.55 8.34 7.80 1d9pA13 PHE 20 HA -0.05 0.13 0.59 -0.75 4.62 4.54 1d9pA13 PHE 20 HB2 -0.12 -0.17 -0.06 -0.04 3.15 2.76 1d9pA13 PHE 20 HB3 -0.09 -0.01 0.17 -0.04 3.06 3.09 1d9pA13 PHE 20 HD2 -0.08 0.10 -0.05 -0.04 7.28 7.20 1d9pA13 PHE 20 HE2 -0.05 -0.03 0.02 -0.04 7.38 7.28 1d9pA13 PHE 20 HZ -0.04 -0.03 0.01 -0.04 7.32 7.22