============================================================================= 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 -3.734 -10.343 5.975 -99.200 -91.000 PHE 13 1.000 -4.116 0.548 5.942 -99.200 -91.000 HIS 15 0.900 -9.891 -3.860 -2.917 -99.200 -91.000 PHE 20 1.000 -15.834 -2.619 5.102 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d9pA4 LYS 1 HA 0.00 -0.08 0.21 -0.75 4.32 3.70 1d9pA4 LYS 1 HB2 0.00 0.00 0.05 -0.04 1.87 1.88 1d9pA4 LYS 1 HB3 0.00 -0.03 0.01 -0.04 1.79 1.73 1d9pA4 LYS 1 HG2 -0.00 0.00 -0.08 -0.04 1.46 1.34 1d9pA4 LYS 1 HG3 -0.00 -0.01 0.02 -0.04 1.46 1.42 1d9pA4 LYS 1 HD2 -0.00 0.00 0.01 -0.04 1.69 1.66 1d9pA4 LYS 1 HD3 -0.00 -0.00 0.00 -0.04 1.68 1.64 1d9pA4 LYS 1 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.93 1d9pA4 LYS 1 HE3 -0.01 -0.00 -0.02 -0.04 2.99 2.93 1d9pA4 LEU 2 H 0.01 0.10 0.09 -0.55 8.37 8.01 1d9pA4 LEU 2 HA 0.01 0.09 0.59 -0.75 4.35 4.29 1d9pA4 LEU 2 HB2 0.01 0.02 0.18 -0.04 1.64 1.80 1d9pA4 LEU 2 HB3 0.02 -0.07 0.02 -0.04 1.64 1.57 1d9pA4 LEU 2 HG 0.01 -0.03 0.03 -0.04 1.64 1.61 1d9pA4 LEU 2 HD13 0.01 0.00 -0.10 -0.04 0.93 0.80 1d9pA4 LEU 2 HD23 0.01 0.00 0.01 -0.04 0.89 0.87 1d9pA4 LYS 3 H 0.02 0.23 0.07 -0.55 8.42 8.19 1d9pA4 LYS 3 HA 0.04 0.18 0.87 -0.75 4.32 4.66 1d9pA4 LYS 3 HB2 0.02 0.12 0.09 -0.04 1.87 2.06 1d9pA4 LYS 3 HB3 0.04 -0.10 0.24 -0.04 1.79 1.92 1d9pA4 LYS 3 HG2 0.01 0.14 -0.10 -0.04 1.46 1.48 1d9pA4 LYS 3 HG3 0.01 0.09 -0.14 -0.04 1.46 1.37 1d9pA4 LYS 3 HD2 0.03 -0.06 0.05 -0.04 1.69 1.67 1d9pA4 LYS 3 HD3 0.02 -0.05 0.04 -0.04 1.68 1.66 1d9pA4 LYS 3 HE2 -0.00 -0.01 0.00 -0.04 2.99 2.94 1d9pA4 LYS 3 HE3 -0.00 0.05 -0.03 -0.04 2.99 2.97 1d9pA4 LEU 4 H 0.06 0.27 -0.10 -0.55 8.37 8.05 1d9pA4 LEU 4 HA 0.03 0.15 0.55 -0.75 4.35 4.33 1d9pA4 LEU 4 HB2 0.04 -0.00 0.06 -0.04 1.64 1.70 1d9pA4 LEU 4 HB3 0.05 0.05 0.06 -0.04 1.64 1.75 1d9pA4 LEU 4 HG 0.01 0.01 0.06 -0.04 1.64 1.68 1d9pA4 LEU 4 HD13 0.01 0.01 -0.01 -0.04 0.93 0.91 1d9pA4 LEU 4 HD23 0.00 0.01 0.04 -0.04 0.89 0.90 1d9pA4 PHE 5 H 0.19 0.08 -0.54 -0.55 8.34 7.51 1d9pA4 PHE 5 HA -0.00 0.20 0.59 -0.75 4.62 4.64 1d9pA4 PHE 5 HB2 -0.00 0.02 0.06 -0.04 3.15 3.19 1d9pA4 PHE 5 HB3 -0.01 -0.01 0.07 -0.04 3.06 3.07 1d9pA4 PHE 5 HD2 -0.00 -0.01 -0.09 -0.04 7.28 7.14 1d9pA4 PHE 5 HE2 0.01 0.03 -0.03 -0.04 7.38 7.34 1d9pA4 PHE 5 HZ -0.00 0.04 -0.02 -0.04 7.32 7.29 1d9pA4 LYS 6 H 0.16 0.17 0.02 -0.55 8.42 8.21 1d9pA4 LYS 6 HA 0.02 0.05 0.39 -0.75 4.32 4.02 1d9pA4 LYS 6 HB2 0.02 0.09 0.05 -0.04 1.87 2.00 1d9pA4 LYS 6 HB3 -0.00 0.04 0.09 -0.04 1.79 1.88 1d9pA4 LYS 6 HG2 0.13 -0.11 0.11 -0.04 1.46 1.56 1d9pA4 LYS 6 HG3 0.05 0.08 0.09 -0.04 1.46 1.65 1d9pA4 LYS 6 HD2 0.03 0.05 0.04 -0.04 1.69 1.77 1d9pA4 LYS 6 HD3 0.01 0.01 0.05 -0.04 1.68 1.72 1d9pA4 LYS 6 HE2 0.12 -0.04 0.01 -0.04 2.99 3.04 1d9pA4 LYS 6 HE3 0.05 0.05 0.02 -0.04 2.99 3.06 1d9pA4 LYS 7 H -0.02 0.08 -0.83 -0.55 8.42 7.10 1d9pA4 LYS 7 HA -0.05 0.07 0.37 -0.75 4.32 3.95 1d9pA4 LYS 7 HB2 -0.02 -0.05 -0.03 -0.04 1.87 1.73 1d9pA4 LYS 7 HB3 -0.04 0.07 -0.05 -0.04 1.79 1.73 1d9pA4 LYS 7 HG2 -0.03 0.01 0.08 -0.04 1.46 1.48 1d9pA4 LYS 7 HG3 -0.02 -0.01 0.02 -0.04 1.46 1.40 1d9pA4 LYS 7 HD2 -0.01 0.01 0.01 -0.04 1.69 1.66 1d9pA4 LYS 7 HD3 -0.01 -0.02 0.03 -0.04 1.68 1.64 1d9pA4 LYS 7 HE2 -0.01 -0.00 0.01 -0.04 2.99 2.95 1d9pA4 LYS 7 HE3 -0.02 0.01 0.02 -0.04 2.99 2.96 1d9pA4 ILE 8 H -0.16 0.66 -0.49 -0.55 8.25 7.71 1d9pA4 ILE 8 HA -0.11 0.18 0.84 -0.75 4.18 4.33 1d9pA4 ILE 8 HB -0.43 0.09 0.08 -0.04 1.89 1.59 1d9pA4 ILE 8 HG12 -0.11 0.03 -0.22 -0.04 1.49 1.15 1d9pA4 ILE 8 HG13 -0.18 0.14 0.01 -0.04 1.21 1.14 1d9pA4 ILE 8 HG23 -0.15 -0.04 0.09 -0.04 0.93 0.80 1d9pA4 ILE 8 HD13 -0.15 -0.01 0.02 -0.04 0.88 0.70 1d9pA4 GLY 9 H -0.16 0.33 -0.08 -0.55 8.43 7.97 1d9pA4 GLY 9 HA2 -0.12 0.03 0.38 -0.51 4.01 3.79 1d9pA4 GLY 9 HA3 -0.23 0.11 0.36 -0.51 4.01 3.74 1d9pA4 ILE 10 H -0.18 0.23 -0.17 -0.55 8.25 7.58 1d9pA4 ILE 10 HA -0.20 0.04 0.33 -0.75 4.18 3.59 1d9pA4 ILE 10 HB -0.08 0.05 -0.03 -0.04 1.89 1.78 1d9pA4 ILE 10 HG12 -0.17 -0.04 0.06 -0.04 1.49 1.30 1d9pA4 ILE 10 HG13 -0.09 0.04 0.02 -0.04 1.21 1.14 1d9pA4 ILE 10 HG23 -0.04 0.01 0.00 -0.04 0.93 0.86 1d9pA4 ILE 10 HD13 -0.16 0.01 0.02 -0.04 0.88 0.71 1d9pA4 GLY 11 H -0.07 0.25 -0.85 -0.55 8.43 7.21 1d9pA4 GLY 11 HA2 0.01 0.12 0.70 -0.51 4.01 4.32 1d9pA4 GLY 11 HA3 -0.02 0.04 0.32 -0.51 4.01 3.84 1d9pA4 LYS 12 H 0.00 0.73 0.22 -0.55 8.42 8.82 1d9pA4 LYS 12 HA 0.14 0.01 0.41 -0.75 4.32 4.13 1d9pA4 LYS 12 HB2 -0.01 0.11 0.12 -0.04 1.87 2.05 1d9pA4 LYS 12 HB3 0.13 0.00 -0.03 -0.04 1.79 1.85 1d9pA4 LYS 12 HG2 0.01 -0.01 0.05 -0.04 1.46 1.47 1d9pA4 LYS 12 HG3 0.03 -0.00 0.05 -0.04 1.46 1.50 1d9pA4 LYS 12 HD2 -0.12 0.01 -0.01 -0.04 1.69 1.53 1d9pA4 LYS 12 HD3 -0.24 0.00 -0.06 -0.04 1.68 1.34 1d9pA4 LYS 12 HE2 -0.05 -0.02 -0.04 -0.04 2.99 2.84 1d9pA4 LYS 12 HE3 0.06 0.00 -0.03 -0.04 2.99 2.98 1d9pA4 PHE 13 H 0.28 0.50 -0.43 -0.55 8.34 8.14 1d9pA4 PHE 13 HA 0.00 0.02 0.38 -0.75 4.62 4.28 1d9pA4 PHE 13 HB2 -0.00 0.14 0.06 -0.04 3.15 3.30 1d9pA4 PHE 13 HB3 0.01 0.01 -0.06 -0.04 3.06 2.98 1d9pA4 PHE 13 HD2 -0.00 -0.03 -0.07 -0.04 7.28 7.14 1d9pA4 PHE 13 HE2 0.00 -0.01 -0.03 -0.04 7.38 7.30 1d9pA4 PHE 13 HZ 0.00 -0.00 -0.03 -0.04 7.32 7.25 1d9pA4 LEU 14 H 0.17 0.32 -0.18 -0.55 8.37 8.14 1d9pA4 LEU 14 HA 0.08 0.04 0.41 -0.75 4.35 4.13 1d9pA4 LEU 14 HB2 0.07 0.10 0.19 -0.04 1.64 1.96 1d9pA4 LEU 14 HB3 0.04 0.04 -0.00 -0.04 1.64 1.67 1d9pA4 LEU 14 HG 0.03 -0.00 0.05 -0.04 1.64 1.68 1d9pA4 LEU 14 HD13 0.03 -0.01 0.09 -0.04 0.93 1.00 1d9pA4 LEU 14 HD23 0.06 -0.02 0.01 -0.04 0.89 0.90 1d9pA4 HIS 15 H 0.18 0.21 -0.59 -0.55 8.41 7.66 1d9pA4 HIS 15 HA 0.03 0.10 0.50 -0.75 4.63 4.51 1d9pA4 HIS 15 HB2 0.02 0.11 0.07 -0.04 3.26 3.42 1d9pA4 HIS 15 HB3 0.03 -0.05 0.20 -0.04 3.20 3.33 1d9pA4 HIS 15 HD2 0.03 -0.00 -0.04 -0.04 6.97 6.92 1d9pA4 HIS 15 HE1 0.02 -0.01 -0.04 -0.04 7.75 7.68 1d9pA4 SER 16 H 0.09 0.69 0.17 -0.55 8.46 8.86 1d9pA4 SER 16 HA -0.04 0.02 0.25 -0.75 4.49 3.97 1d9pA4 SER 16 HB2 -0.14 -0.05 0.10 -0.04 3.95 3.82 1d9pA4 SER 16 HB3 -0.06 0.20 0.18 -0.04 3.93 4.20 1d9pA4 ALA 17 H 0.02 0.36 -0.58 -0.55 8.40 7.65 1d9pA4 ALA 17 HA 0.02 0.02 0.45 -0.75 4.34 4.07 1d9pA4 ALA 17 HB3 -0.00 0.09 0.09 -0.04 1.41 1.54 1d9pA4 LYS 18 H 0.09 0.36 -0.17 -0.55 8.42 8.15 1d9pA4 LYS 18 HA 0.05 0.04 0.54 -0.75 4.32 4.19 1d9pA4 LYS 18 HB2 0.05 -0.07 0.15 -0.04 1.87 1.96 1d9pA4 LYS 18 HB3 0.10 0.23 0.25 -0.04 1.79 2.33 1d9pA4 LYS 18 HG2 0.09 0.01 -0.01 -0.04 1.46 1.51 1d9pA4 LYS 18 HG3 0.05 -0.04 0.18 -0.04 1.46 1.60 1d9pA4 LYS 18 HD2 0.03 0.04 0.06 -0.04 1.69 1.78 1d9pA4 LYS 18 HD3 0.03 -0.04 0.02 -0.04 1.68 1.65 1d9pA4 LYS 18 HE2 0.01 -0.03 0.03 -0.04 2.99 2.96 1d9pA4 LYS 18 HE3 0.02 -0.02 0.04 -0.04 2.99 3.00 1d9pA4 LYS 19 H 0.10 0.17 -0.81 -0.55 8.42 7.33 1d9pA4 LYS 19 HA 0.06 0.13 0.79 -0.75 4.32 4.55 1d9pA4 LYS 19 HB2 0.17 -0.02 -0.24 -0.04 1.87 1.73 1d9pA4 LYS 19 HB3 -0.01 -0.02 -0.22 -0.04 1.79 1.49 1d9pA4 LYS 19 HG2 -0.04 -0.07 -0.03 -0.04 1.46 1.28 1d9pA4 LYS 19 HG3 0.04 0.01 0.18 -0.04 1.46 1.65 1d9pA4 LYS 19 HD2 0.10 0.04 0.03 -0.04 1.69 1.81 1d9pA4 LYS 19 HD3 0.25 -0.03 -0.06 -0.04 1.68 1.80 1d9pA4 LYS 19 HE2 -0.00 -0.03 -0.02 -0.04 2.99 2.90 1d9pA4 LYS 19 HE3 0.04 -0.01 0.01 -0.04 2.99 3.00 1d9pA4 PHE 20 H 0.13 0.21 -0.14 -0.55 8.34 7.99 1d9pA4 PHE 20 HA -0.03 0.12 0.64 -0.75 4.62 4.61 1d9pA4 PHE 20 HB2 -0.06 -0.07 -0.09 -0.04 3.15 2.89 1d9pA4 PHE 20 HB3 -0.05 -0.04 0.10 -0.04 3.06 3.04 1d9pA4 PHE 20 HD2 -0.05 0.04 -0.01 -0.04 7.28 7.22 1d9pA4 PHE 20 HE2 -0.02 -0.03 0.01 -0.04 7.38 7.30 1d9pA4 PHE 20 HZ -0.02 -0.03 0.01 -0.04 7.32 7.24