============================================================================= 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 4.519 -7.919 3.042 -99.200 -91.000 PHE 13 1.000 -8.272 -3.699 -4.702 -99.200 -91.000 HIS 15 0.900 -2.826 3.125 2.182 -99.200 -91.000 PHE 20 1.000 -13.231 7.999 -4.463 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d9oA5 LYS 1 HA 0.00 -0.12 0.19 -0.75 4.32 3.64 1d9oA5 LYS 1 HB2 0.01 -0.03 -0.06 -0.04 1.87 1.75 1d9oA5 LYS 1 HB3 0.01 -0.01 0.04 -0.04 1.79 1.78 1d9oA5 LYS 1 HG2 0.00 0.02 0.14 -0.04 1.46 1.57 1d9oA5 LYS 1 HG3 0.01 0.01 0.01 -0.04 1.46 1.45 1d9oA5 LYS 1 HD2 0.01 -0.01 0.03 -0.04 1.69 1.67 1d9oA5 LYS 1 HD3 0.00 0.01 0.03 -0.04 1.68 1.68 1d9oA5 LYS 1 HE2 0.01 0.00 0.00 -0.04 2.99 2.96 1d9oA5 LYS 1 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 1d9oA5 ALA 2 H -0.00 0.05 -0.03 -0.55 8.40 7.87 1d9oA5 ALA 2 HA 0.00 0.17 0.61 -0.75 4.34 4.37 1d9oA5 ALA 2 HB3 -0.01 -0.00 -0.01 -0.04 1.41 1.35 1d9oA5 LYS 3 H 0.01 0.22 0.07 -0.55 8.42 8.17 1d9oA5 LYS 3 HA 0.00 0.22 0.74 -0.75 4.32 4.53 1d9oA5 LYS 3 HB2 -0.02 -0.05 -0.21 -0.04 1.87 1.56 1d9oA5 LYS 3 HB3 0.03 -0.13 0.04 -0.04 1.79 1.68 1d9oA5 LYS 3 HG2 -0.06 -0.13 0.15 -0.04 1.46 1.38 1d9oA5 LYS 3 HG3 -0.07 0.19 0.11 -0.04 1.46 1.65 1d9oA5 LYS 3 HD2 -0.13 0.00 -0.03 -0.04 1.69 1.49 1d9oA5 LYS 3 HD3 -0.41 -0.06 0.02 -0.04 1.68 1.19 1d9oA5 LYS 3 HE2 -0.13 0.07 0.01 -0.04 2.99 2.91 1d9oA5 LYS 3 HE3 -0.21 0.00 -0.00 -0.04 2.99 2.74 1d9oA5 LEU 4 H 0.10 0.11 0.14 -0.55 8.37 8.18 1d9oA5 LEU 4 HA 0.07 0.25 0.86 -0.75 4.35 4.78 1d9oA5 LEU 4 HB2 0.11 -0.03 0.05 -0.04 1.64 1.73 1d9oA5 LEU 4 HB3 0.06 0.04 0.17 -0.04 1.64 1.86 1d9oA5 LEU 4 HG 0.04 -0.12 -0.83 -0.04 1.64 0.69 1d9oA5 LEU 4 HD13 0.04 0.01 -0.05 -0.04 0.93 0.89 1d9oA5 LEU 4 HD23 0.03 0.01 -0.03 -0.04 0.89 0.86 1d9oA5 PHE 5 H 0.25 -0.05 -0.02 -0.55 8.34 7.97 1d9oA5 PHE 5 HA 0.00 0.12 0.48 -0.75 4.62 4.47 1d9oA5 PHE 5 HB2 0.01 -0.04 0.11 -0.04 3.15 3.19 1d9oA5 PHE 5 HB3 0.01 -0.01 0.04 -0.04 3.06 3.05 1d9oA5 PHE 5 HD2 0.01 -0.04 -0.06 -0.04 7.28 7.15 1d9oA5 PHE 5 HE2 0.01 0.01 -0.00 -0.04 7.38 7.37 1d9oA5 PHE 5 HZ 0.02 0.02 0.02 -0.04 7.32 7.34 1d9oA5 LYS 6 H -0.07 -0.01 0.16 -0.55 8.42 7.95 1d9oA5 LYS 6 HA 0.03 0.15 0.55 -0.75 4.32 4.30 1d9oA5 LYS 6 HB2 -0.10 -0.05 -0.19 -0.04 1.87 1.49 1d9oA5 LYS 6 HB3 -0.06 -0.04 -0.06 -0.04 1.79 1.60 1d9oA5 LYS 6 HG2 -0.00 -0.02 0.14 -0.04 1.46 1.53 1d9oA5 LYS 6 HG3 -0.01 0.22 -0.10 -0.04 1.46 1.53 1d9oA5 LYS 6 HD2 -0.05 -0.05 -0.04 -0.04 1.69 1.50 1d9oA5 LYS 6 HD3 -0.03 -0.03 -0.01 -0.04 1.68 1.57 1d9oA5 LYS 6 HE2 -0.02 0.05 -0.02 -0.04 2.99 2.95 1d9oA5 LYS 6 HE3 -0.03 -0.03 -0.01 -0.04 2.99 2.88 1d9oA5 LYS 7 H -0.14 0.18 0.27 -0.55 8.42 8.17 1d9oA5 LYS 7 HA 0.04 0.13 0.48 -0.75 4.32 4.21 1d9oA5 LYS 7 HB2 -0.03 0.04 -0.53 -0.04 1.87 1.30 1d9oA5 LYS 7 HB3 -0.02 -0.17 -0.03 -0.04 1.79 1.53 1d9oA5 LYS 7 HG2 0.01 -0.13 0.13 -0.04 1.46 1.43 1d9oA5 LYS 7 HG3 0.02 0.10 0.32 -0.04 1.46 1.86 1d9oA5 LYS 7 HD2 0.00 0.08 0.08 -0.04 1.69 1.82 1d9oA5 LYS 7 HD3 -0.02 -0.03 -0.09 -0.04 1.68 1.50 1d9oA5 LYS 7 HE2 -0.01 -0.07 -0.01 -0.04 2.99 2.86 1d9oA5 LYS 7 HE3 0.00 -0.00 0.03 -0.04 2.99 2.98 1d9oA5 ILE 8 H 0.03 0.12 0.25 -0.55 8.25 8.10 1d9oA5 ILE 8 HA 0.00 0.23 1.01 -0.75 4.18 4.68 1d9oA5 ILE 8 HB 0.06 0.06 0.05 -0.04 1.89 2.03 1d9oA5 ILE 8 HG12 0.17 0.11 -0.42 -0.04 1.49 1.32 1d9oA5 ILE 8 HG13 0.12 -0.03 -0.14 -0.04 1.21 1.12 1d9oA5 ILE 8 HG23 0.09 0.01 0.09 -0.04 0.93 1.08 1d9oA5 ILE 8 HD13 0.18 0.03 -0.03 -0.04 0.88 1.03 1d9oA5 GLY 9 H 0.03 0.03 0.21 -0.55 8.43 8.15 1d9oA5 GLY 9 HA2 0.04 0.14 0.42 -0.51 4.01 4.10 1d9oA5 GLY 9 HA3 0.04 0.10 0.36 -0.51 4.01 4.01 1d9oA5 ILE 10 H 0.03 -0.06 -0.66 -0.55 8.25 7.01 1d9oA5 ILE 10 HA 0.24 0.24 0.77 -0.75 4.18 4.68 1d9oA5 ILE 10 HB -0.04 0.04 -0.12 -0.04 1.89 1.74 1d9oA5 ILE 10 HG12 0.04 0.11 -0.22 -0.04 1.49 1.38 1d9oA5 ILE 10 HG13 0.01 -0.18 -0.16 -0.04 1.21 0.84 1d9oA5 ILE 10 HG23 -0.18 0.02 0.03 -0.04 0.93 0.76 1d9oA5 ILE 10 HD13 -0.09 0.03 -0.07 -0.04 0.88 0.71 1d9oA5 GLY 11 H 0.04 0.16 -0.29 -0.55 8.43 7.80 1d9oA5 GLY 11 HA2 0.01 0.08 0.41 -0.51 4.01 3.99 1d9oA5 GLY 11 HA3 0.04 0.09 0.40 -0.51 4.01 4.03 1d9oA5 LYS 12 H 0.08 0.25 -0.25 -0.55 8.42 7.94 1d9oA5 LYS 12 HA 0.09 0.09 0.46 -0.75 4.32 4.21 1d9oA5 LYS 12 HB2 0.02 0.07 -0.04 -0.04 1.87 1.89 1d9oA5 LYS 12 HB3 -0.03 0.02 0.11 -0.04 1.79 1.84 1d9oA5 LYS 12 HG2 0.02 -0.06 -0.04 -0.04 1.46 1.34 1d9oA5 LYS 12 HG3 0.03 0.07 0.03 -0.04 1.46 1.54 1d9oA5 LYS 12 HD2 -0.01 0.02 0.00 -0.04 1.69 1.66 1d9oA5 LYS 12 HD3 -0.05 0.01 0.02 -0.04 1.68 1.62 1d9oA5 LYS 12 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.92 1d9oA5 LYS 12 HE3 -0.04 0.02 -0.00 -0.04 2.99 2.93 1d9oA5 PHE 13 H 0.22 0.32 -0.89 -0.55 8.34 7.44 1d9oA5 PHE 13 HA 0.02 0.08 0.45 -0.75 4.62 4.42 1d9oA5 PHE 13 HB2 0.00 -0.10 0.22 -0.04 3.15 3.23 1d9oA5 PHE 13 HB3 0.00 -0.00 0.25 -0.04 3.06 3.27 1d9oA5 PHE 13 HD2 0.00 0.01 -0.25 -0.04 7.28 6.99 1d9oA5 PHE 13 HE2 -0.01 0.01 -0.04 -0.04 7.38 7.30 1d9oA5 PHE 13 HZ -0.01 0.02 -0.03 -0.04 7.32 7.26 1d9oA5 LEU 14 H 0.26 0.36 0.06 -0.55 8.37 8.51 1d9oA5 LEU 14 HA 0.21 0.05 0.35 -0.75 4.35 4.21 1d9oA5 LEU 14 HB2 0.04 0.02 0.09 -0.04 1.64 1.75 1d9oA5 LEU 14 HB3 0.05 -0.01 0.12 -0.04 1.64 1.76 1d9oA5 LEU 14 HG 0.10 0.04 -0.11 -0.04 1.64 1.62 1d9oA5 LEU 14 HD13 -0.02 -0.01 -0.07 -0.04 0.93 0.79 1d9oA5 LEU 14 HD23 0.03 0.04 0.10 -0.04 0.89 1.02 1d9oA5 HIS 15 H 0.22 0.09 -1.02 -0.55 8.41 7.15 1d9oA5 HIS 15 HA 0.04 0.08 0.43 -0.75 4.63 4.42 1d9oA5 HIS 15 HB2 0.04 0.11 0.12 -0.04 3.26 3.50 1d9oA5 HIS 15 HB3 0.03 0.04 0.16 -0.04 3.20 3.38 1d9oA5 HIS 15 HD2 0.03 0.01 -0.02 -0.04 6.97 6.95 1d9oA5 HIS 15 HE1 0.02 0.01 -0.03 -0.04 7.75 7.70 1d9oA5 SER 16 H 0.15 0.48 0.07 -0.55 8.46 8.61 1d9oA5 SER 16 HA 0.13 0.01 0.43 -0.75 4.49 4.30 1d9oA5 SER 16 HB2 0.06 -0.05 0.15 -0.04 3.95 4.07 1d9oA5 SER 16 HB3 0.03 0.06 0.20 -0.04 3.93 4.17 1d9oA5 ALA 17 H 0.10 0.20 -0.92 -0.55 8.40 7.24 1d9oA5 ALA 17 HA 0.06 0.01 0.34 -0.75 4.34 4.00 1d9oA5 ALA 17 HB3 0.14 0.05 0.05 -0.04 1.41 1.60 1d9oA5 LYS 18 H 0.05 0.41 -0.13 -0.55 8.42 8.21 1d9oA5 LYS 18 HA 0.04 0.05 0.43 -0.75 4.32 4.08 1d9oA5 LYS 18 HB2 -0.01 0.03 0.06 -0.04 1.87 1.91 1d9oA5 LYS 18 HB3 -0.00 -0.05 0.10 -0.04 1.79 1.80 1d9oA5 LYS 18 HG2 0.02 -0.09 0.04 -0.04 1.46 1.38 1d9oA5 LYS 18 HG3 -0.01 0.37 0.27 -0.04 1.46 2.05 1d9oA5 LYS 18 HD2 -0.06 -0.03 0.03 -0.04 1.69 1.59 1d9oA5 LYS 18 HD3 -0.04 -0.03 0.04 -0.04 1.68 1.61 1d9oA5 LYS 18 HE2 -0.01 -0.00 0.02 -0.04 2.99 2.95 1d9oA5 LYS 18 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 1d9oA5 LYS 19 H 0.08 0.09 -0.60 -0.55 8.42 7.44 1d9oA5 LYS 19 HA 0.04 0.07 0.55 -0.75 4.32 4.24 1d9oA5 LYS 19 HB2 0.11 0.04 0.15 -0.04 1.87 2.13 1d9oA5 LYS 19 HB3 0.09 -0.04 0.11 -0.04 1.79 1.90 1d9oA5 LYS 19 HG2 0.05 0.02 -0.03 -0.04 1.46 1.46 1d9oA5 LYS 19 HG3 0.09 -0.05 -0.03 -0.04 1.46 1.43 1d9oA5 LYS 19 HD2 0.01 -0.05 -0.02 -0.04 1.69 1.59 1d9oA5 LYS 19 HD3 -0.01 0.02 -0.08 -0.04 1.68 1.57 1d9oA5 LYS 19 HE2 0.01 0.05 0.02 -0.04 2.99 3.03 1d9oA5 LYS 19 HE3 -0.01 -0.04 -0.01 -0.04 2.99 2.89 1d9oA5 PHE 20 H 0.20 0.34 0.12 -0.55 8.34 8.44 1d9oA5 PHE 20 HA 0.00 0.13 0.51 -0.75 4.62 4.50 1d9oA5 PHE 20 HB2 -0.01 -0.08 0.07 -0.04 3.15 3.09 1d9oA5 PHE 20 HB3 -0.02 0.03 0.10 -0.04 3.06 3.13 1d9oA5 PHE 20 HD2 -0.01 0.03 0.05 -0.04 7.28 7.30 1d9oA5 PHE 20 HE2 -0.01 -0.02 0.01 -0.04 7.38 7.33 1d9oA5 PHE 20 HZ -0.01 -0.02 0.01 -0.04 7.32 7.26