============================================================================= 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 1.863 0.466 -3.596 -99.200 -91.000 PHE 13 1.000 -4.496 0.504 6.441 -99.200 -91.000 HIS 15 0.900 -9.687 -3.541 -3.340 -99.200 -91.000 PHE 20 1.000 -16.388 -1.613 3.140 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d9pA17 LYS 1 HA 0.04 -0.06 0.20 -0.75 4.32 3.74 1d9pA17 LYS 1 HB2 0.02 0.01 0.06 -0.04 1.87 1.92 1d9pA17 LYS 1 HB3 0.02 -0.02 0.13 -0.04 1.79 1.89 1d9pA17 LYS 1 HG2 0.03 -0.02 -0.09 -0.04 1.46 1.34 1d9pA17 LYS 1 HG3 0.02 0.01 -0.01 -0.04 1.46 1.44 1d9pA17 LYS 1 HD2 0.01 0.02 -0.03 -0.04 1.69 1.65 1d9pA17 LYS 1 HD3 0.02 -0.01 -0.02 -0.04 1.68 1.62 1d9pA17 LYS 1 HE2 0.02 -0.08 -0.17 -0.04 2.99 2.73 1d9pA17 LYS 1 HE3 0.02 0.01 -0.17 -0.04 2.99 2.81 1d9pA17 LEU 2 H 0.09 0.22 0.11 -0.55 8.37 8.24 1d9pA17 LEU 2 HA 0.07 0.11 0.72 -0.75 4.35 4.49 1d9pA17 LEU 2 HB2 0.26 0.05 -0.12 -0.04 1.64 1.79 1d9pA17 LEU 2 HB3 0.31 -0.14 -0.10 -0.04 1.64 1.67 1d9pA17 LEU 2 HG 0.03 0.33 0.13 -0.04 1.64 2.09 1d9pA17 LEU 2 HD13 0.03 0.01 -0.10 -0.04 0.93 0.83 1d9pA17 LEU 2 HD23 -0.10 -0.04 -0.01 -0.04 0.89 0.70 1d9pA17 LYS 3 H 0.08 0.13 0.15 -0.55 8.42 8.22 1d9pA17 LYS 3 HA 0.09 0.24 0.89 -0.75 4.32 4.78 1d9pA17 LYS 3 HB2 0.04 0.01 0.02 -0.04 1.87 1.91 1d9pA17 LYS 3 HB3 0.04 0.03 0.14 -0.04 1.79 1.95 1d9pA17 LYS 3 HG2 0.05 0.20 -0.41 -0.04 1.46 1.26 1d9pA17 LYS 3 HG3 0.04 -0.00 -0.26 -0.04 1.46 1.20 1d9pA17 LYS 3 HD2 0.02 0.02 -0.06 -0.04 1.69 1.63 1d9pA17 LYS 3 HD3 0.02 -0.01 -0.00 -0.04 1.68 1.65 1d9pA17 LYS 3 HE2 0.02 0.03 0.03 -0.04 2.99 3.03 1d9pA17 LYS 3 HE3 0.01 0.01 -0.02 -0.04 2.99 2.96 1d9pA17 LEU 4 H 0.10 0.05 0.03 -0.55 8.37 8.01 1d9pA17 LEU 4 HA 0.07 0.25 0.93 -0.75 4.35 4.85 1d9pA17 LEU 4 HB2 0.02 -0.00 0.15 -0.04 1.64 1.77 1d9pA17 LEU 4 HB3 0.01 -0.03 0.27 -0.04 1.64 1.84 1d9pA17 LEU 4 HG 0.03 0.06 0.07 -0.04 1.64 1.76 1d9pA17 LEU 4 HD13 0.03 -0.02 -0.16 -0.04 0.93 0.73 1d9pA17 LEU 4 HD23 0.01 0.02 0.03 -0.04 0.89 0.91 1d9pA17 PHE 5 H 0.28 0.32 -0.19 -0.55 8.34 8.20 1d9pA17 PHE 5 HA 0.02 0.09 0.49 -0.75 4.62 4.46 1d9pA17 PHE 5 HB2 0.01 0.07 0.05 -0.04 3.15 3.24 1d9pA17 PHE 5 HB3 0.01 0.02 -0.06 -0.04 3.06 2.99 1d9pA17 PHE 5 HD2 0.02 -0.10 -0.12 -0.04 7.28 7.04 1d9pA17 PHE 5 HE2 0.02 0.05 -0.11 -0.04 7.38 7.30 1d9pA17 PHE 5 HZ 0.01 0.08 -0.05 -0.04 7.32 7.32 1d9pA17 LYS 6 H 0.13 0.10 -0.19 -0.55 8.42 7.91 1d9pA17 LYS 6 HA 0.08 0.08 0.38 -0.75 4.32 4.11 1d9pA17 LYS 6 HB2 0.06 0.02 0.06 -0.04 1.87 1.97 1d9pA17 LYS 6 HB3 0.06 -0.04 0.05 -0.04 1.79 1.82 1d9pA17 LYS 6 HG2 0.03 0.08 -0.35 -0.04 1.46 1.17 1d9pA17 LYS 6 HG3 0.03 0.02 0.01 -0.04 1.46 1.48 1d9pA17 LYS 6 HD2 0.03 -0.02 -0.05 -0.04 1.69 1.61 1d9pA17 LYS 6 HD3 0.02 0.04 -0.04 -0.04 1.68 1.65 1d9pA17 LYS 6 HE2 0.04 -0.05 0.01 -0.04 2.99 2.94 1d9pA17 LYS 6 HE3 0.02 0.02 -0.00 -0.04 2.99 3.00 1d9pA17 LYS 7 H 0.03 0.03 -0.48 -0.55 8.42 7.44 1d9pA17 LYS 7 HA 0.00 0.07 0.32 -0.75 4.32 3.97 1d9pA17 LYS 7 HB2 -0.00 -0.04 0.14 -0.04 1.87 1.93 1d9pA17 LYS 7 HB3 -0.03 -0.10 0.16 -0.04 1.79 1.78 1d9pA17 LYS 7 HG2 -0.00 0.03 0.04 -0.04 1.46 1.48 1d9pA17 LYS 7 HG3 -0.01 -0.01 0.04 -0.04 1.46 1.44 1d9pA17 LYS 7 HD2 -0.02 -0.02 -0.03 -0.04 1.69 1.58 1d9pA17 LYS 7 HD3 -0.02 0.05 -0.35 -0.04 1.68 1.32 1d9pA17 LYS 7 HE2 -0.01 0.02 -0.07 -0.04 2.99 2.89 1d9pA17 LYS 7 HE3 -0.01 -0.00 -0.02 -0.04 2.99 2.92 1d9pA17 ILE 8 H -0.05 0.08 -0.05 -0.55 8.25 7.68 1d9pA17 ILE 8 HA -0.02 0.15 0.53 -0.75 4.18 4.10 1d9pA17 ILE 8 HB -0.10 -0.17 0.11 -0.04 1.89 1.69 1d9pA17 ILE 8 HG12 -0.04 0.07 0.00 -0.04 1.49 1.47 1d9pA17 ILE 8 HG13 -0.06 -0.09 0.07 -0.04 1.21 1.09 1d9pA17 ILE 8 HG23 -0.02 0.02 -0.03 -0.04 0.93 0.86 1d9pA17 ILE 8 HD13 -0.12 0.00 0.04 -0.04 0.88 0.76 1d9pA17 GLY 9 H -0.03 0.20 -0.01 -0.55 8.43 8.04 1d9pA17 GLY 9 HA2 0.07 0.02 0.34 -0.51 4.01 3.93 1d9pA17 GLY 9 HA3 0.02 0.25 0.72 -0.51 4.01 4.49 1d9pA17 ILE 10 H -0.06 0.11 0.09 -0.55 8.25 7.84 1d9pA17 ILE 10 HA 0.15 0.13 0.31 -0.75 4.18 4.01 1d9pA17 ILE 10 HB -0.33 -0.04 0.09 -0.04 1.89 1.58 1d9pA17 ILE 10 HG12 -0.01 0.08 -0.00 -0.04 1.49 1.52 1d9pA17 ILE 10 HG13 -0.14 -0.10 0.03 -0.04 1.21 0.97 1d9pA17 ILE 10 HG23 0.09 0.02 -0.01 -0.04 0.93 0.98 1d9pA17 ILE 10 HD13 -0.25 0.02 0.01 -0.04 0.88 0.62 1d9pA17 GLY 11 H 0.23 0.05 -0.61 -0.55 8.43 7.55 1d9pA17 GLY 11 HA2 0.23 0.09 0.42 -0.51 4.01 4.24 1d9pA17 GLY 11 HA3 0.19 0.08 0.24 -0.51 4.01 4.01 1d9pA17 LYS 12 H 0.11 0.24 -0.07 -0.55 8.42 8.15 1d9pA17 LYS 12 HA 0.12 0.01 0.33 -0.75 4.32 4.02 1d9pA17 LYS 12 HB2 0.01 0.21 0.17 -0.04 1.87 2.21 1d9pA17 LYS 12 HB3 -0.09 0.04 -0.04 -0.04 1.79 1.66 1d9pA17 LYS 12 HG2 -0.02 0.05 0.05 -0.04 1.46 1.50 1d9pA17 LYS 12 HG3 0.01 -0.01 0.08 -0.04 1.46 1.50 1d9pA17 LYS 12 HD2 0.09 -0.09 0.02 -0.04 1.69 1.67 1d9pA17 LYS 12 HD3 0.05 0.02 0.08 -0.04 1.68 1.79 1d9pA17 LYS 12 HE2 0.02 0.04 0.03 -0.04 2.99 3.04 1d9pA17 LYS 12 HE3 0.02 0.02 0.02 -0.04 2.99 3.01 1d9pA17 PHE 13 H 0.22 0.16 -0.92 -0.55 8.34 7.25 1d9pA17 PHE 13 HA 0.06 0.08 0.53 -0.75 4.62 4.53 1d9pA17 PHE 13 HB2 0.05 0.03 0.08 -0.04 3.15 3.27 1d9pA17 PHE 13 HB3 0.05 0.02 -0.02 -0.04 3.06 3.08 1d9pA17 PHE 13 HD2 0.03 -0.01 0.04 -0.04 7.28 7.29 1d9pA17 PHE 13 HE2 0.01 0.00 -0.02 -0.04 7.38 7.33 1d9pA17 PHE 13 HZ 0.00 0.00 -0.02 -0.04 7.32 7.27 1d9pA17 LEU 14 H 0.25 0.38 0.14 -0.55 8.37 8.59 1d9pA17 LEU 14 HA 0.14 0.07 0.50 -0.75 4.35 4.30 1d9pA17 LEU 14 HB2 0.12 0.01 0.17 -0.04 1.64 1.90 1d9pA17 LEU 14 HB3 0.08 -0.02 0.08 -0.04 1.64 1.75 1d9pA17 LEU 14 HG 0.19 0.09 0.12 -0.04 1.64 1.99 1d9pA17 LEU 14 HD13 0.24 -0.03 -0.08 -0.04 0.93 1.02 1d9pA17 LEU 14 HD23 0.08 0.00 -0.00 -0.04 0.89 0.93 1d9pA17 HIS 15 H 0.24 0.55 -0.23 -0.55 8.41 8.43 1d9pA17 HIS 15 HA 0.07 0.08 0.46 -0.75 4.63 4.48 1d9pA17 HIS 15 HB2 0.07 0.03 -0.03 -0.04 3.26 3.28 1d9pA17 HIS 15 HB3 0.08 0.07 0.02 -0.04 3.20 3.32 1d9pA17 HIS 15 HD2 0.04 -0.03 -0.06 -0.04 6.97 6.87 1d9pA17 HIS 15 HE1 0.02 0.03 -0.05 -0.04 7.75 7.70 1d9pA17 SER 16 H 0.22 0.39 -0.14 -0.55 8.46 8.38 1d9pA17 SER 16 HA 0.26 0.03 0.30 -0.75 4.49 4.33 1d9pA17 SER 16 HB2 0.19 0.10 0.06 -0.04 3.95 4.27 1d9pA17 SER 16 HB3 0.08 -0.03 0.10 -0.04 3.93 4.04 1d9pA17 ALA 17 H 0.21 0.12 -1.09 -0.55 8.40 7.09 1d9pA17 ALA 17 HA 0.17 0.05 0.60 -0.75 4.34 4.41 1d9pA17 ALA 17 HB3 0.11 0.03 0.07 -0.04 1.41 1.58 1d9pA17 LYS 18 H 0.15 0.40 0.02 -0.55 8.42 8.43 1d9pA17 LYS 18 HA 0.04 0.04 0.43 -0.75 4.32 4.08 1d9pA17 LYS 18 HB2 0.10 0.13 0.25 -0.04 1.87 2.30 1d9pA17 LYS 18 HB3 0.11 -0.01 0.04 -0.04 1.79 1.89 1d9pA17 LYS 18 HG2 0.02 -0.02 0.07 -0.04 1.46 1.49 1d9pA17 LYS 18 HG3 0.01 -0.05 0.05 -0.04 1.46 1.43 1d9pA17 LYS 18 HD2 0.01 0.03 0.20 -0.04 1.69 1.89 1d9pA17 LYS 18 HD3 0.01 0.02 0.11 -0.04 1.68 1.78 1d9pA17 LYS 18 HE2 -0.00 -0.02 0.03 -0.04 2.99 2.96 1d9pA17 LYS 18 HE3 -0.00 -0.03 0.03 -0.04 2.99 2.95 1d9pA17 LYS 19 H 0.11 0.07 -0.88 -0.55 8.42 7.18 1d9pA17 LYS 19 HA -0.22 0.16 0.80 -0.75 4.32 4.30 1d9pA17 LYS 19 HB2 0.10 0.03 -0.07 -0.04 1.87 1.89 1d9pA17 LYS 19 HB3 -0.41 -0.05 0.03 -0.04 1.79 1.32 1d9pA17 LYS 19 HG2 0.10 -0.10 -0.51 -0.04 1.46 0.91 1d9pA17 LYS 19 HG3 0.03 -0.04 -0.16 -0.04 1.46 1.25 1d9pA17 LYS 19 HD2 -0.05 -0.05 -0.06 -0.04 1.69 1.48 1d9pA17 LYS 19 HD3 -0.11 0.03 -0.02 -0.04 1.68 1.55 1d9pA17 LYS 19 HE2 0.25 -0.06 -0.08 -0.04 2.99 3.06 1d9pA17 LYS 19 HE3 0.05 -0.03 -0.05 -0.04 2.99 2.92 1d9pA17 PHE 20 H 0.13 0.09 -0.31 -0.55 8.34 7.70 1d9pA17 PHE 20 HA 0.02 0.14 0.59 -0.75 4.62 4.61 1d9pA17 PHE 20 HB2 0.04 0.32 0.15 -0.04 3.15 3.61 1d9pA17 PHE 20 HB3 0.03 -0.08 0.08 -0.04 3.06 3.05 1d9pA17 PHE 20 HD2 0.02 0.04 -0.03 -0.04 7.28 7.26 1d9pA17 PHE 20 HE2 -0.01 -0.06 -0.04 -0.04 7.38 7.23 1d9pA17 PHE 20 HZ -0.01 -0.05 -0.03 -0.04 7.32 7.19