============================================================================= 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 7.725 -6.179 -5.123 -99.200 -91.000 PHE 13 1.000 -8.423 -3.130 -5.135 -99.200 -91.000 HIS 15 0.900 -3.573 4.507 0.808 -99.200 -91.000 PHE 20 1.000 -15.300 8.544 -2.382 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d9oA15 LYS 1 HA 0.01 -0.07 0.11 -0.75 4.32 3.62 1d9oA15 LYS 1 HB2 0.01 -0.10 0.05 -0.04 1.87 1.79 1d9oA15 LYS 1 HB3 0.00 0.01 0.04 -0.04 1.79 1.80 1d9oA15 LYS 1 HG2 0.00 -0.00 -0.02 -0.04 1.46 1.40 1d9oA15 LYS 1 HG3 0.01 0.02 -0.01 -0.04 1.46 1.44 1d9oA15 LYS 1 HD2 0.01 0.03 -0.21 -0.04 1.69 1.47 1d9oA15 LYS 1 HD3 0.01 -0.04 -0.29 -0.04 1.68 1.32 1d9oA15 LYS 1 HE2 0.00 -0.02 -0.04 -0.04 2.99 2.89 1d9oA15 LYS 1 HE3 0.00 0.01 -0.03 -0.04 2.99 2.93 1d9oA15 ALA 2 H 0.01 0.05 0.04 -0.55 8.40 7.96 1d9oA15 ALA 2 HA 0.02 -0.07 0.36 -0.75 4.34 3.90 1d9oA15 ALA 2 HB3 0.01 0.05 -0.07 -0.04 1.41 1.36 1d9oA15 LYS 3 H 0.02 0.09 -0.09 -0.55 8.42 7.89 1d9oA15 LYS 3 HA 0.04 0.22 0.80 -0.75 4.32 4.63 1d9oA15 LYS 3 HB2 0.02 -0.02 0.15 -0.04 1.87 1.97 1d9oA15 LYS 3 HB3 0.02 0.13 -0.07 -0.04 1.79 1.83 1d9oA15 LYS 3 HG2 0.01 0.05 -0.11 -0.04 1.46 1.38 1d9oA15 LYS 3 HG3 0.02 -0.10 -0.49 -0.04 1.46 0.84 1d9oA15 LYS 3 HD2 0.01 -0.04 -0.04 -0.04 1.69 1.58 1d9oA15 LYS 3 HD3 0.02 0.01 -0.05 -0.04 1.68 1.61 1d9oA15 LYS 3 HE2 0.01 0.02 0.04 -0.04 2.99 3.02 1d9oA15 LYS 3 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97 1d9oA15 LEU 4 H 0.08 0.10 -0.04 -0.55 8.37 7.96 1d9oA15 LEU 4 HA 0.04 0.25 0.84 -0.75 4.35 4.72 1d9oA15 LEU 4 HB2 0.06 0.02 0.07 -0.04 1.64 1.75 1d9oA15 LEU 4 HB3 0.04 0.03 -0.11 -0.04 1.64 1.56 1d9oA15 LEU 4 HG 0.06 -0.10 -0.02 -0.04 1.64 1.53 1d9oA15 LEU 4 HD13 0.12 0.00 -0.25 -0.04 0.93 0.76 1d9oA15 LEU 4 HD23 0.03 0.01 -0.04 -0.04 0.89 0.85 1d9oA15 PHE 5 H 0.17 0.01 0.02 -0.55 8.34 7.99 1d9oA15 PHE 5 HA -0.00 0.15 0.80 -0.75 4.62 4.82 1d9oA15 PHE 5 HB2 -0.00 -0.00 0.04 -0.04 3.15 3.15 1d9oA15 PHE 5 HB3 -0.00 0.05 0.22 -0.04 3.06 3.29 1d9oA15 PHE 5 HD2 -0.00 0.03 0.04 -0.04 7.28 7.31 1d9oA15 PHE 5 HE2 -0.00 0.02 -0.00 -0.04 7.38 7.35 1d9oA15 PHE 5 HZ -0.00 0.01 -0.01 -0.04 7.32 7.28 1d9oA15 LYS 6 H -0.17 0.28 -0.11 -0.55 8.42 7.85 1d9oA15 LYS 6 HA -0.25 0.16 0.60 -0.75 4.32 4.08 1d9oA15 LYS 6 HB2 -0.05 -0.03 -0.47 -0.04 1.87 1.29 1d9oA15 LYS 6 HB3 -0.07 0.00 0.09 -0.04 1.79 1.77 1d9oA15 LYS 6 HG2 -0.04 0.01 -0.00 -0.04 1.46 1.39 1d9oA15 LYS 6 HG3 -0.08 -0.08 0.07 -0.04 1.46 1.34 1d9oA15 LYS 6 HD2 -0.02 -0.03 0.03 -0.04 1.69 1.63 1d9oA15 LYS 6 HD3 -0.05 0.23 0.23 -0.04 1.68 2.05 1d9oA15 LYS 6 HE2 0.04 0.05 -0.01 -0.04 2.99 3.02 1d9oA15 LYS 6 HE3 0.01 -0.13 -0.28 -0.04 2.99 2.55 1d9oA15 LYS 7 H -0.45 0.22 -0.05 -0.55 8.42 7.58 1d9oA15 LYS 7 HA -0.12 0.15 0.95 -0.75 4.32 4.54 1d9oA15 LYS 7 HB2 -0.15 0.01 0.09 -0.04 1.87 1.79 1d9oA15 LYS 7 HB3 -0.08 -0.04 0.11 -0.04 1.79 1.74 1d9oA15 LYS 7 HG2 -0.07 0.15 -0.01 -0.04 1.46 1.48 1d9oA15 LYS 7 HG3 -0.05 0.07 -0.09 -0.04 1.46 1.35 1d9oA15 LYS 7 HD2 -0.03 -0.17 -0.24 -0.04 1.69 1.21 1d9oA15 LYS 7 HD3 -0.03 0.05 -0.08 -0.04 1.68 1.59 1d9oA15 LYS 7 HE2 -0.01 0.02 -0.03 -0.04 2.99 2.93 1d9oA15 LYS 7 HE3 -0.00 -0.01 -0.06 -0.04 2.99 2.87 1d9oA15 ILE 8 H -0.12 0.10 0.12 -0.55 8.25 7.80 1d9oA15 ILE 8 HA -0.07 0.22 0.95 -0.75 4.18 4.53 1d9oA15 ILE 8 HB -0.09 0.04 0.03 -0.04 1.89 1.83 1d9oA15 ILE 8 HG12 -0.22 0.11 -0.41 -0.04 1.49 0.93 1d9oA15 ILE 8 HG13 -0.18 -0.07 -0.29 -0.04 1.21 0.63 1d9oA15 ILE 8 HG23 -0.03 0.02 0.03 -0.04 0.93 0.91 1d9oA15 ILE 8 HD13 -0.08 0.04 -0.06 -0.04 0.88 0.73 1d9oA15 GLY 9 H -0.12 0.03 0.20 -0.55 8.43 8.01 1d9oA15 GLY 9 HA2 -0.18 0.23 0.70 -0.51 4.01 4.25 1d9oA15 GLY 9 HA3 -0.25 0.11 0.33 -0.51 4.01 3.69 1d9oA15 ILE 10 H -0.09 -0.12 -0.09 -0.55 8.25 7.40 1d9oA15 ILE 10 HA 0.01 0.28 0.80 -0.75 4.18 4.51 1d9oA15 ILE 10 HB -0.04 0.00 -0.01 -0.04 1.89 1.80 1d9oA15 ILE 10 HG12 -0.13 0.13 -0.20 -0.04 1.49 1.24 1d9oA15 ILE 10 HG13 -0.12 -0.25 -0.03 -0.04 1.21 0.77 1d9oA15 ILE 10 HG23 0.01 0.03 0.06 -0.04 0.93 1.00 1d9oA15 ILE 10 HD13 -0.06 0.04 0.01 -0.04 0.88 0.83 1d9oA15 GLY 11 H -0.01 -0.11 -0.43 -0.55 8.43 7.34 1d9oA15 GLY 11 HA2 0.03 0.22 0.56 -0.51 4.01 4.32 1d9oA15 GLY 11 HA3 0.01 0.13 0.26 -0.51 4.01 3.90 1d9oA15 LYS 12 H 0.04 0.22 0.05 -0.55 8.42 8.19 1d9oA15 LYS 12 HA 0.08 0.09 0.36 -0.75 4.32 4.09 1d9oA15 LYS 12 HB2 0.01 0.03 0.15 -0.04 1.87 2.02 1d9oA15 LYS 12 HB3 0.07 0.10 0.06 -0.04 1.79 1.99 1d9oA15 LYS 12 HG2 0.03 0.05 0.02 -0.04 1.46 1.53 1d9oA15 LYS 12 HG3 0.09 -0.13 0.18 -0.04 1.46 1.55 1d9oA15 LYS 12 HD2 -0.27 -0.01 0.07 -0.04 1.69 1.44 1d9oA15 LYS 12 HD3 -0.09 0.02 0.05 -0.04 1.68 1.63 1d9oA15 LYS 12 HE2 -0.17 -0.02 0.03 -0.04 2.99 2.79 1d9oA15 LYS 12 HE3 -0.33 0.03 0.02 -0.04 2.99 2.67 1d9oA15 PHE 13 H 0.24 -0.04 -1.15 -0.55 8.34 6.83 1d9oA15 PHE 13 HA 0.04 0.06 0.28 -0.75 4.62 4.24 1d9oA15 PHE 13 HB2 0.01 -0.08 -0.43 -0.04 3.15 2.60 1d9oA15 PHE 13 HB3 0.01 0.03 -0.13 -0.04 3.06 2.93 1d9oA15 PHE 13 HD2 0.01 -0.06 -0.01 -0.04 7.28 7.18 1d9oA15 PHE 13 HE2 0.00 -0.02 -0.00 -0.04 7.38 7.32 1d9oA15 PHE 13 HZ 0.00 -0.01 0.00 -0.04 7.32 7.27 1d9oA15 LEU 14 H 0.17 0.38 -0.32 -0.55 8.37 8.05 1d9oA15 LEU 14 HA -0.02 0.06 0.35 -0.75 4.35 3.99 1d9oA15 LEU 14 HB2 0.04 -0.01 0.07 -0.04 1.64 1.69 1d9oA15 LEU 14 HB3 0.08 0.05 0.11 -0.04 1.64 1.84 1d9oA15 LEU 14 HG 0.11 -0.15 0.00 -0.04 1.64 1.56 1d9oA15 LEU 14 HD13 0.07 -0.03 -0.20 -0.04 0.93 0.73 1d9oA15 LEU 14 HD23 0.06 -0.02 0.09 -0.04 0.89 0.98 1d9oA15 HIS 15 H 0.15 0.17 -0.72 -0.55 8.41 7.47 1d9oA15 HIS 15 HA 0.00 0.08 0.41 -0.75 4.63 4.38 1d9oA15 HIS 15 HB2 0.02 -0.05 0.11 -0.04 3.26 3.30 1d9oA15 HIS 15 HB3 0.02 0.18 0.29 -0.04 3.20 3.64 1d9oA15 HIS 15 HD2 0.01 -0.00 -0.01 -0.04 6.97 6.92 1d9oA15 HIS 15 HE1 0.01 -0.00 -0.05 -0.04 7.75 7.66 1d9oA15 SER 16 H 0.19 0.37 0.10 -0.55 8.46 8.56 1d9oA15 SER 16 HA -0.06 0.01 0.37 -0.75 4.49 4.06 1d9oA15 SER 16 HB2 0.14 -0.02 0.14 -0.04 3.95 4.18 1d9oA15 SER 16 HB3 -0.01 0.07 0.01 -0.04 3.93 3.96 1d9oA15 ALA 17 H -0.11 0.16 -0.93 -0.55 8.40 6.97 1d9oA15 ALA 17 HA -0.19 0.05 0.44 -0.75 4.34 3.88 1d9oA15 ALA 17 HB3 -0.23 -0.05 0.06 -0.04 1.41 1.14 1d9oA15 LYS 18 H -0.09 0.48 -0.08 -0.55 8.42 8.17 1d9oA15 LYS 18 HA -0.06 0.04 0.47 -0.75 4.32 4.01 1d9oA15 LYS 18 HB2 -0.05 0.01 0.17 -0.04 1.87 1.96 1d9oA15 LYS 18 HB3 -0.08 0.03 0.10 -0.04 1.79 1.80 1d9oA15 LYS 18 HG2 -0.04 -0.01 0.10 -0.04 1.46 1.46 1d9oA15 LYS 18 HG3 -0.04 -0.02 0.11 -0.04 1.46 1.48 1d9oA15 LYS 18 HD2 -0.02 -0.02 0.04 -0.04 1.69 1.64 1d9oA15 LYS 18 HD3 -0.02 -0.01 0.03 -0.04 1.68 1.63 1d9oA15 LYS 18 HE2 -0.02 0.01 0.04 -0.04 2.99 2.98 1d9oA15 LYS 18 HE3 -0.01 -0.03 0.02 -0.04 2.99 2.92 1d9oA15 LYS 19 H -0.10 0.11 -0.87 -0.55 8.42 7.01 1d9oA15 LYS 19 HA -0.06 0.03 0.51 -0.75 4.32 4.04 1d9oA15 LYS 19 HB2 -0.15 0.07 0.12 -0.04 1.87 1.87 1d9oA15 LYS 19 HB3 0.00 -0.04 0.09 -0.04 1.79 1.80 1d9oA15 LYS 19 HG2 -0.18 0.01 -0.03 -0.04 1.46 1.21 1d9oA15 LYS 19 HG3 -0.16 -0.08 -0.06 -0.04 1.46 1.12 1d9oA15 LYS 19 HD2 -0.03 -0.06 -0.04 -0.04 1.69 1.51 1d9oA15 LYS 19 HD3 -0.01 0.02 -0.16 -0.04 1.68 1.49 1d9oA15 LYS 19 HE2 -0.02 -0.04 -0.03 -0.04 2.99 2.86 1d9oA15 LYS 19 HE3 -0.02 0.10 0.08 -0.04 2.99 3.11 1d9oA15 PHE 20 H 0.09 0.36 -0.02 -0.55 8.34 8.22 1d9oA15 PHE 20 HA -0.04 0.21 0.67 -0.75 4.62 4.69 1d9oA15 PHE 20 HB2 -0.04 -0.04 -0.06 -0.04 3.15 2.98 1d9oA15 PHE 20 HB3 -0.05 0.04 0.10 -0.04 3.06 3.12 1d9oA15 PHE 20 HD2 -0.03 0.04 0.05 -0.04 7.28 7.30 1d9oA15 PHE 20 HE2 -0.02 -0.02 0.01 -0.04 7.38 7.32 1d9oA15 PHE 20 HZ -0.01 -0.02 0.01 -0.04 7.32 7.25