============================================================================= 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 4.612 -8.355 9.546 -99.200 -91.000 PHE 13 1.000 -4.737 0.544 6.523 -99.200 -91.000 HIS 15 0.900 -9.758 -3.370 -3.618 -99.200 -91.000 PHE 20 1.000 -15.627 -0.740 6.210 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d9pA11 LYS 1 HA 0.02 -0.01 0.14 -0.75 4.32 3.72 1d9pA11 LYS 1 HB2 0.03 -0.07 0.06 -0.04 1.87 1.84 1d9pA11 LYS 1 HB3 0.02 0.03 0.04 -0.04 1.79 1.83 1d9pA11 LYS 1 HG2 0.02 0.02 -0.10 -0.04 1.46 1.36 1d9pA11 LYS 1 HG3 0.03 -0.09 -0.29 -0.04 1.46 1.06 1d9pA11 LYS 1 HD2 0.02 0.03 -0.02 -0.04 1.69 1.67 1d9pA11 LYS 1 HD3 0.02 0.02 -0.04 -0.04 1.68 1.63 1d9pA11 LYS 1 HE2 0.02 -0.09 -0.09 -0.04 2.99 2.79 1d9pA11 LYS 1 HE3 0.02 0.04 -0.04 -0.04 2.99 2.96 1d9pA11 LEU 2 H 0.04 0.13 -0.03 -0.55 8.37 7.97 1d9pA11 LEU 2 HA 0.09 -0.00 0.47 -0.75 4.35 4.15 1d9pA11 LEU 2 HB2 0.07 0.33 -0.39 -0.04 1.64 1.61 1d9pA11 LEU 2 HB3 0.07 -0.03 0.03 -0.04 1.64 1.67 1d9pA11 LEU 2 HG 0.27 -0.20 -0.07 -0.04 1.64 1.60 1d9pA11 LEU 2 HD13 0.22 0.04 0.10 -0.04 0.93 1.25 1d9pA11 LEU 2 HD23 0.02 0.00 -0.02 -0.04 0.89 0.85 1d9pA11 LYS 3 H 0.07 0.16 0.12 -0.55 8.42 8.21 1d9pA11 LYS 3 HA 0.09 0.15 0.68 -0.75 4.32 4.49 1d9pA11 LYS 3 HB2 0.04 -0.04 -0.15 -0.04 1.87 1.69 1d9pA11 LYS 3 HB3 0.05 0.03 0.16 -0.04 1.79 1.99 1d9pA11 LYS 3 HG2 0.05 -0.00 0.09 -0.04 1.46 1.56 1d9pA11 LYS 3 HG3 0.06 0.18 0.23 -0.04 1.46 1.89 1d9pA11 LYS 3 HD2 0.04 0.01 -0.10 -0.04 1.69 1.60 1d9pA11 LYS 3 HD3 0.03 -0.02 -0.07 -0.04 1.68 1.58 1d9pA11 LYS 3 HE2 0.03 0.00 0.00 -0.04 2.99 2.99 1d9pA11 LYS 3 HE3 0.03 0.01 0.02 -0.04 2.99 3.02 1d9pA11 LEU 4 H 0.08 0.12 0.12 -0.55 8.37 8.14 1d9pA11 LEU 4 HA -0.02 0.27 0.86 -0.75 4.35 4.71 1d9pA11 LEU 4 HB2 -0.13 0.00 0.08 -0.04 1.64 1.55 1d9pA11 LEU 4 HB3 -0.15 0.07 0.16 -0.04 1.64 1.68 1d9pA11 LEU 4 HG -0.02 0.12 -0.13 -0.04 1.64 1.56 1d9pA11 LEU 4 HD13 0.00 0.00 -0.10 -0.04 0.93 0.80 1d9pA11 LEU 4 HD23 -0.05 0.02 -0.00 -0.04 0.89 0.82 1d9pA11 PHE 5 H 0.19 0.05 -0.12 -0.55 8.34 7.90 1d9pA11 PHE 5 HA 0.00 0.26 0.73 -0.75 4.62 4.86 1d9pA11 PHE 5 HB2 0.02 -0.03 0.04 -0.04 3.15 3.14 1d9pA11 PHE 5 HB3 0.02 0.04 -0.08 -0.04 3.06 3.00 1d9pA11 PHE 5 HD2 0.01 -0.06 -0.01 -0.04 7.28 7.17 1d9pA11 PHE 5 HE2 0.00 0.04 -0.01 -0.04 7.38 7.36 1d9pA11 PHE 5 HZ 0.00 0.03 -0.02 -0.04 7.32 7.30 1d9pA11 LYS 6 H 0.17 0.06 -0.10 -0.55 8.42 7.99 1d9pA11 LYS 6 HA 0.17 0.06 0.30 -0.75 4.32 4.09 1d9pA11 LYS 6 HB2 0.14 0.02 0.00 -0.04 1.87 1.99 1d9pA11 LYS 6 HB3 0.28 0.08 -0.11 -0.04 1.79 2.00 1d9pA11 LYS 6 HG2 0.22 0.05 0.01 -0.04 1.46 1.69 1d9pA11 LYS 6 HG3 0.14 -0.04 0.04 -0.04 1.46 1.56 1d9pA11 LYS 6 HD2 0.11 -0.02 0.03 -0.04 1.69 1.77 1d9pA11 LYS 6 HD3 0.14 0.05 0.01 -0.04 1.68 1.84 1d9pA11 LYS 6 HE2 0.08 0.00 0.01 -0.04 2.99 3.04 1d9pA11 LYS 6 HE3 0.08 -0.00 0.04 -0.04 2.99 3.06 1d9pA11 LYS 7 H 0.01 0.06 -0.95 -0.55 8.42 6.98 1d9pA11 LYS 7 HA -0.28 0.10 0.42 -0.75 4.32 3.80 1d9pA11 LYS 7 HB2 -0.08 -0.04 -0.06 -0.04 1.87 1.65 1d9pA11 LYS 7 HB3 -0.09 0.07 -0.06 -0.04 1.79 1.67 1d9pA11 LYS 7 HG2 -0.17 -0.00 0.10 -0.04 1.46 1.35 1d9pA11 LYS 7 HG3 -0.24 0.00 -0.01 -0.04 1.46 1.17 1d9pA11 LYS 7 HD2 -0.08 -0.00 -0.01 -0.04 1.69 1.55 1d9pA11 LYS 7 HD3 -0.09 0.01 0.00 -0.04 1.68 1.57 1d9pA11 LYS 7 HE2 -0.11 -0.00 0.01 -0.04 2.99 2.84 1d9pA11 LYS 7 HE3 -0.09 0.00 -0.01 -0.04 2.99 2.85 1d9pA11 ILE 8 H 0.06 0.85 -0.33 -0.55 8.25 8.28 1d9pA11 ILE 8 HA 0.01 0.17 0.83 -0.75 4.18 4.44 1d9pA11 ILE 8 HB 0.23 0.08 0.10 -0.04 1.89 2.25 1d9pA11 ILE 8 HG12 -0.01 0.01 -0.34 -0.04 1.49 1.11 1d9pA11 ILE 8 HG13 0.03 -0.03 0.07 -0.04 1.21 1.24 1d9pA11 ILE 8 HG23 0.12 -0.02 0.08 -0.04 0.93 1.07 1d9pA11 ILE 8 HD13 0.04 -0.00 0.02 -0.04 0.88 0.89 1d9pA11 GLY 9 H 0.06 0.32 -0.24 -0.55 8.43 8.03 1d9pA11 GLY 9 HA2 0.06 0.22 0.91 -0.51 4.01 4.70 1d9pA11 GLY 9 HA3 0.09 0.01 0.37 -0.51 4.01 3.97 1d9pA11 ILE 10 H 0.03 0.34 -0.33 -0.55 8.25 7.74 1d9pA11 ILE 10 HA 0.05 0.09 0.28 -0.75 4.18 3.85 1d9pA11 ILE 10 HB 0.03 -0.00 0.02 -0.04 1.89 1.90 1d9pA11 ILE 10 HG12 -0.06 0.04 0.00 -0.04 1.49 1.43 1d9pA11 ILE 10 HG13 -0.02 0.02 -0.07 -0.04 1.21 1.10 1d9pA11 ILE 10 HG23 0.05 0.00 -0.01 -0.04 0.93 0.93 1d9pA11 ILE 10 HD13 -0.01 0.01 0.00 -0.04 0.88 0.85 1d9pA11 GLY 11 H 0.08 0.02 -0.78 -0.55 8.43 7.21 1d9pA11 GLY 11 HA2 0.10 0.08 0.42 -0.51 4.01 4.10 1d9pA11 GLY 11 HA3 0.08 0.06 0.29 -0.51 4.01 3.93 1d9pA11 LYS 12 H 0.11 0.19 0.04 -0.55 8.42 8.21 1d9pA11 LYS 12 HA 0.06 0.01 0.38 -0.75 4.32 4.02 1d9pA11 LYS 12 HB2 0.09 -0.03 0.19 -0.04 1.87 2.08 1d9pA11 LYS 12 HB3 0.12 0.07 -0.02 -0.04 1.79 1.92 1d9pA11 LYS 12 HG2 -0.01 -0.02 0.06 -0.04 1.46 1.46 1d9pA11 LYS 12 HG3 0.02 0.01 0.04 -0.04 1.46 1.49 1d9pA11 LYS 12 HD2 0.00 -0.04 0.17 -0.04 1.69 1.78 1d9pA11 LYS 12 HD3 -0.03 0.02 0.04 -0.04 1.68 1.66 1d9pA11 LYS 12 HE2 0.03 -0.00 -0.05 -0.04 2.99 2.93 1d9pA11 LYS 12 HE3 -0.04 0.03 -0.02 -0.04 2.99 2.91 1d9pA11 PHE 13 H 0.29 0.25 -0.63 -0.55 8.34 7.70 1d9pA11 PHE 13 HA 0.06 0.07 0.44 -0.75 4.62 4.45 1d9pA11 PHE 13 HB2 0.04 -0.01 0.02 -0.04 3.15 3.16 1d9pA11 PHE 13 HB3 0.04 0.04 -0.04 -0.04 3.06 3.05 1d9pA11 PHE 13 HD2 0.04 0.01 -0.08 -0.04 7.28 7.21 1d9pA11 PHE 13 HE2 0.03 -0.03 -0.08 -0.04 7.38 7.25 1d9pA11 PHE 13 HZ 0.03 -0.01 -0.07 -0.04 7.32 7.23 1d9pA11 LEU 14 H 0.20 0.65 0.06 -0.55 8.37 8.73 1d9pA11 LEU 14 HA 0.11 0.06 0.48 -0.75 4.35 4.24 1d9pA11 LEU 14 HB2 0.10 0.03 0.16 -0.04 1.64 1.89 1d9pA11 LEU 14 HB3 0.10 0.00 0.24 -0.04 1.64 1.94 1d9pA11 LEU 14 HG 0.03 -0.02 -0.15 -0.04 1.64 1.46 1d9pA11 LEU 14 HD13 0.05 -0.00 0.03 -0.04 0.93 0.96 1d9pA11 LEU 14 HD23 0.04 -0.01 -0.02 -0.04 0.89 0.86 1d9pA11 HIS 15 H 0.19 0.69 0.07 -0.55 8.41 8.81 1d9pA11 HIS 15 HA 0.03 0.03 0.41 -0.75 4.63 4.34 1d9pA11 HIS 15 HB2 0.03 0.08 0.12 -0.04 3.26 3.45 1d9pA11 HIS 15 HB3 0.02 0.02 0.07 -0.04 3.20 3.26 1d9pA11 HIS 15 HD2 0.02 -0.02 -0.01 -0.04 6.97 6.92 1d9pA11 HIS 15 HE1 0.00 0.02 -0.05 -0.04 7.75 7.68 1d9pA11 SER 16 H 0.14 0.40 -0.27 -0.55 8.46 8.17 1d9pA11 SER 16 HA 0.12 -0.01 0.29 -0.75 4.49 4.13 1d9pA11 SER 16 HB2 -0.00 -0.06 0.14 -0.04 3.95 3.98 1d9pA11 SER 16 HB3 -0.04 0.25 0.20 -0.04 3.93 4.30 1d9pA11 ALA 17 H 0.06 0.26 -1.08 -0.55 8.40 7.09 1d9pA11 ALA 17 HA 0.02 0.03 0.55 -0.75 4.34 4.19 1d9pA11 ALA 17 HB3 0.04 0.05 0.16 -0.04 1.41 1.61 1d9pA11 LYS 18 H 0.00 0.45 0.04 -0.55 8.42 8.36 1d9pA11 LYS 18 HA -0.01 0.04 0.48 -0.75 4.32 4.08 1d9pA11 LYS 18 HB2 -0.14 0.06 0.10 -0.04 1.87 1.85 1d9pA11 LYS 18 HB3 -0.08 -0.05 0.11 -0.04 1.79 1.74 1d9pA11 LYS 18 HG2 -0.04 -0.03 0.04 -0.04 1.46 1.39 1d9pA11 LYS 18 HG3 -0.11 0.13 0.19 -0.04 1.46 1.63 1d9pA11 LYS 18 HD2 -0.10 -0.01 0.03 -0.04 1.69 1.56 1d9pA11 LYS 18 HD3 -0.07 -0.03 -0.01 -0.04 1.68 1.53 1d9pA11 LYS 18 HE2 -0.19 -0.05 -0.06 -0.04 2.99 2.65 1d9pA11 LYS 18 HE3 -0.51 0.02 0.04 -0.04 2.99 2.50 1d9pA11 LYS 19 H 0.07 0.22 -0.44 -0.55 8.42 7.72 1d9pA11 LYS 19 HA 0.07 0.16 0.80 -0.75 4.32 4.59 1d9pA11 LYS 19 HB2 0.09 -0.03 -0.08 -0.04 1.87 1.81 1d9pA11 LYS 19 HB3 0.09 0.01 -0.07 -0.04 1.79 1.77 1d9pA11 LYS 19 HG2 0.03 -0.04 0.02 -0.04 1.46 1.44 1d9pA11 LYS 19 HG3 0.05 0.04 0.12 -0.04 1.46 1.62 1d9pA11 LYS 19 HD2 0.05 0.00 -0.10 -0.04 1.69 1.61 1d9pA11 LYS 19 HD3 0.07 -0.04 -0.03 -0.04 1.68 1.64 1d9pA11 LYS 19 HE2 0.03 0.05 0.01 -0.04 2.99 3.03 1d9pA11 LYS 19 HE3 0.03 -0.03 -0.02 -0.04 2.99 2.93 1d9pA11 PHE 20 H 0.14 0.04 -0.42 -0.55 8.34 7.55 1d9pA11 PHE 20 HA -0.02 0.06 0.42 -0.75 4.62 4.33 1d9pA11 PHE 20 HB2 -0.02 -0.11 -0.40 -0.04 3.15 2.59 1d9pA11 PHE 20 HB3 -0.05 0.07 0.11 -0.04 3.06 3.15 1d9pA11 PHE 20 HD2 -0.04 0.08 0.11 -0.04 7.28 7.38 1d9pA11 PHE 20 HE2 -0.03 -0.03 0.02 -0.04 7.38 7.30 1d9pA11 PHE 20 HZ -0.02 -0.04 0.02 -0.04 7.32 7.24