============================================================================= 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 2.459 -6.805 12.486 -99.200 -91.000 PHE 13 1.000 -7.817 -4.781 -4.219 -99.200 -91.000 HIS 15 0.900 -2.614 3.475 1.270 -99.200 -91.000 PHE 20 1.000 -14.127 7.442 -3.128 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d9oA6 LYS 1 HA -0.01 -0.05 0.13 -0.75 4.32 3.64 1d9oA6 LYS 1 HB2 0.09 -0.02 0.07 -0.04 1.87 1.96 1d9oA6 LYS 1 HB3 0.16 0.02 0.06 -0.04 1.79 1.99 1d9oA6 LYS 1 HG2 0.00 -0.03 0.08 -0.04 1.46 1.47 1d9oA6 LYS 1 HG3 -0.02 -0.01 0.05 -0.04 1.46 1.43 1d9oA6 LYS 1 HD2 0.14 0.00 0.02 -0.04 1.69 1.82 1d9oA6 LYS 1 HD3 0.14 -0.01 0.01 -0.04 1.68 1.78 1d9oA6 LYS 1 HE2 0.05 -0.00 0.00 -0.04 2.99 3.00 1d9oA6 LYS 1 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.96 1d9oA6 ALA 2 H -0.04 0.12 0.07 -0.55 8.40 8.00 1d9oA6 ALA 2 HA -0.08 0.00 0.32 -0.75 4.34 3.83 1d9oA6 ALA 2 HB3 -0.13 0.01 -0.08 -0.04 1.41 1.17 1d9oA6 LYS 3 H -0.14 0.13 0.03 -0.55 8.42 7.88 1d9oA6 LYS 3 HA -0.25 0.21 0.83 -0.75 4.32 4.36 1d9oA6 LYS 3 HB2 -0.07 -0.01 0.17 -0.04 1.87 1.92 1d9oA6 LYS 3 HB3 -0.05 -0.00 0.12 -0.04 1.79 1.82 1d9oA6 LYS 3 HG2 -0.03 0.09 -0.13 -0.04 1.46 1.35 1d9oA6 LYS 3 HG3 -0.06 -0.14 -0.65 -0.04 1.46 0.57 1d9oA6 LYS 3 HD2 -0.03 -0.02 -0.02 -0.04 1.69 1.58 1d9oA6 LYS 3 HD3 -0.01 0.00 -0.02 -0.04 1.68 1.61 1d9oA6 LYS 3 HE2 -0.02 -0.00 -0.09 -0.04 2.99 2.84 1d9oA6 LYS 3 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.90 1d9oA6 LEU 4 H -0.59 0.33 -0.14 -0.55 8.37 7.42 1d9oA6 LEU 4 HA -0.10 0.19 0.76 -0.75 4.35 4.44 1d9oA6 LEU 4 HB2 -0.20 0.07 0.05 -0.04 1.64 1.53 1d9oA6 LEU 4 HB3 -0.09 -0.03 0.15 -0.04 1.64 1.63 1d9oA6 LEU 4 HG -0.11 0.30 -0.66 -0.04 1.64 1.12 1d9oA6 LEU 4 HD13 -0.13 -0.04 -0.11 -0.04 0.93 0.61 1d9oA6 LEU 4 HD23 -0.06 0.00 -0.02 -0.04 0.89 0.77 1d9oA6 PHE 5 H -0.09 0.19 -0.11 -0.55 8.34 7.78 1d9oA6 PHE 5 HA -0.00 0.15 0.53 -0.75 4.62 4.55 1d9oA6 PHE 5 HB2 -0.00 0.00 0.09 -0.04 3.15 3.19 1d9oA6 PHE 5 HB3 -0.00 0.02 0.20 -0.04 3.06 3.24 1d9oA6 PHE 5 HD2 -0.00 0.00 0.01 -0.04 7.28 7.25 1d9oA6 PHE 5 HE2 -0.00 0.02 -0.01 -0.04 7.38 7.35 1d9oA6 PHE 5 HZ -0.00 0.04 -0.00 -0.04 7.32 7.32 1d9oA6 LYS 6 H 0.05 0.19 -0.94 -0.55 8.42 7.17 1d9oA6 LYS 6 HA 0.06 0.17 0.66 -0.75 4.32 4.45 1d9oA6 LYS 6 HB2 0.06 0.00 -0.33 -0.04 1.87 1.56 1d9oA6 LYS 6 HB3 0.02 -0.00 0.05 -0.04 1.79 1.82 1d9oA6 LYS 6 HG2 0.02 -0.02 0.04 -0.04 1.46 1.46 1d9oA6 LYS 6 HG3 0.02 -0.03 0.08 -0.04 1.46 1.48 1d9oA6 LYS 6 HD2 0.03 0.00 0.03 -0.04 1.69 1.71 1d9oA6 LYS 6 HD3 0.05 0.05 -0.06 -0.04 1.68 1.68 1d9oA6 LYS 6 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 1d9oA6 LYS 6 HE3 0.01 -0.02 0.00 -0.04 2.99 2.94 1d9oA6 LYS 7 H 0.05 0.31 -0.07 -0.55 8.42 8.15 1d9oA6 LYS 7 HA 0.02 0.01 0.67 -0.75 4.32 4.27 1d9oA6 LYS 7 HB2 0.02 -0.14 -0.02 -0.04 1.87 1.70 1d9oA6 LYS 7 HB3 0.01 0.12 -0.30 -0.04 1.79 1.58 1d9oA6 LYS 7 HG2 -0.02 0.06 0.02 -0.04 1.46 1.48 1d9oA6 LYS 7 HG3 0.02 0.04 0.24 -0.04 1.46 1.73 1d9oA6 LYS 7 HD2 0.03 -0.08 -0.20 -0.04 1.69 1.40 1d9oA6 LYS 7 HD3 -0.00 -0.01 -0.02 -0.04 1.68 1.61 1d9oA6 LYS 7 HE2 0.00 0.00 0.00 -0.04 2.99 2.96 1d9oA6 LYS 7 HE3 -0.03 0.07 0.06 -0.04 2.99 3.05 1d9oA6 ILE 8 H 0.03 -0.04 0.15 -0.55 8.25 7.84 1d9oA6 ILE 8 HA 0.04 0.32 0.96 -0.75 4.18 4.74 1d9oA6 ILE 8 HB 0.02 -0.10 0.14 -0.04 1.89 1.92 1d9oA6 ILE 8 HG12 0.04 0.16 -0.44 -0.04 1.49 1.21 1d9oA6 ILE 8 HG13 0.03 -0.08 -0.20 -0.04 1.21 0.91 1d9oA6 ILE 8 HG23 0.03 0.03 -0.00 -0.04 0.93 0.94 1d9oA6 ILE 8 HD13 0.02 0.03 -0.05 -0.04 0.88 0.84 1d9oA6 GLY 9 H 0.03 0.07 0.23 -0.55 8.43 8.21 1d9oA6 GLY 9 HA2 0.04 0.30 0.92 -0.51 4.01 4.76 1d9oA6 GLY 9 HA3 0.03 0.10 0.35 -0.51 4.01 3.98 1d9oA6 ILE 10 H 0.03 -0.10 0.09 -0.55 8.25 7.73 1d9oA6 ILE 10 HA 0.07 0.27 0.84 -0.75 4.18 4.60 1d9oA6 ILE 10 HB 0.01 0.05 0.06 -0.04 1.89 1.96 1d9oA6 ILE 10 HG12 0.01 0.12 -0.09 -0.04 1.49 1.49 1d9oA6 ILE 10 HG13 0.01 -0.27 0.06 -0.04 1.21 0.97 1d9oA6 ILE 10 HG23 -0.04 0.03 0.10 -0.04 0.93 0.98 1d9oA6 ILE 10 HD13 -0.02 0.04 0.03 -0.04 0.88 0.89 1d9oA6 GLY 11 H 0.06 0.05 -0.29 -0.55 8.43 7.70 1d9oA6 GLY 11 HA2 0.07 0.09 0.29 -0.51 4.01 3.95 1d9oA6 GLY 11 HA3 0.06 0.16 0.15 -0.51 4.01 3.87 1d9oA6 LYS 12 H 0.11 0.07 -0.76 -0.55 8.42 7.29 1d9oA6 LYS 12 HA 0.19 0.08 0.34 -0.75 4.32 4.17 1d9oA6 LYS 12 HB2 0.07 0.03 -0.01 -0.04 1.87 1.92 1d9oA6 LYS 12 HB3 0.07 0.05 -0.07 -0.04 1.79 1.81 1d9oA6 LYS 12 HG2 -0.02 0.03 -0.01 -0.04 1.46 1.42 1d9oA6 LYS 12 HG3 -0.04 -0.02 0.06 -0.04 1.46 1.41 1d9oA6 LYS 12 HD2 0.03 0.01 -0.02 -0.04 1.69 1.67 1d9oA6 LYS 12 HD3 -0.03 0.03 -0.01 -0.04 1.68 1.63 1d9oA6 LYS 12 HE2 -0.05 0.03 -0.03 -0.04 2.99 2.91 1d9oA6 LYS 12 HE3 -0.16 -0.01 -0.03 -0.04 2.99 2.75 1d9oA6 PHE 13 H 0.24 0.36 -0.25 -0.55 8.34 8.13 1d9oA6 PHE 13 HA 0.02 0.06 0.38 -0.75 4.62 4.33 1d9oA6 PHE 13 HB2 0.02 0.01 0.21 -0.04 3.15 3.34 1d9oA6 PHE 13 HB3 0.02 -0.07 0.18 -0.04 3.06 3.15 1d9oA6 PHE 13 HD2 0.01 -0.01 -0.09 -0.04 7.28 7.16 1d9oA6 PHE 13 HE2 0.01 0.01 -0.02 -0.04 7.38 7.34 1d9oA6 PHE 13 HZ 0.01 0.01 -0.01 -0.04 7.32 7.29 1d9oA6 LEU 14 H 0.28 0.22 -0.09 -0.55 8.37 8.23 1d9oA6 LEU 14 HA 0.13 0.06 0.42 -0.75 4.35 4.20 1d9oA6 LEU 14 HB2 0.09 0.04 0.06 -0.04 1.64 1.79 1d9oA6 LEU 14 HB3 0.06 0.02 0.11 -0.04 1.64 1.78 1d9oA6 LEU 14 HG 0.31 -0.06 -0.02 -0.04 1.64 1.84 1d9oA6 LEU 14 HD13 0.05 0.00 0.00 -0.04 0.93 0.94 1d9oA6 LEU 14 HD23 0.09 0.01 0.02 -0.04 0.89 0.97 1d9oA6 HIS 15 H 0.16 0.18 -1.15 -0.55 8.41 7.06 1d9oA6 HIS 15 HA 0.01 0.07 0.49 -0.75 4.63 4.44 1d9oA6 HIS 15 HB2 0.02 0.17 0.25 -0.04 3.26 3.66 1d9oA6 HIS 15 HB3 -0.01 0.00 0.22 -0.04 3.20 3.37 1d9oA6 HIS 15 HD2 0.00 -0.02 -0.17 -0.04 6.97 6.74 1d9oA6 HIS 15 HE1 0.00 -0.01 -0.05 -0.04 7.75 7.66 1d9oA6 SER 16 H 0.07 0.46 0.10 -0.55 8.46 8.54 1d9oA6 SER 16 HA 0.05 0.07 0.45 -0.75 4.49 4.30 1d9oA6 SER 16 HB2 -0.10 -0.01 0.10 -0.04 3.95 3.91 1d9oA6 SER 16 HB3 -0.07 0.06 0.17 -0.04 3.93 4.04 1d9oA6 ALA 17 H 0.03 0.12 -0.79 -0.55 8.40 7.21 1d9oA6 ALA 17 HA 0.02 0.10 0.49 -0.75 4.34 4.19 1d9oA6 ALA 17 HB3 0.02 0.02 0.06 -0.04 1.41 1.46 1d9oA6 LYS 18 H 0.05 0.38 -0.09 -0.55 8.42 8.20 1d9oA6 LYS 18 HA 0.04 0.09 0.50 -0.75 4.32 4.19 1d9oA6 LYS 18 HB2 0.01 0.08 0.07 -0.04 1.87 1.99 1d9oA6 LYS 18 HB3 0.01 -0.04 0.10 -0.04 1.79 1.82 1d9oA6 LYS 18 HG2 0.03 -0.06 -0.02 -0.04 1.46 1.37 1d9oA6 LYS 18 HG3 0.02 0.36 0.20 -0.04 1.46 2.01 1d9oA6 LYS 18 HD2 -0.01 -0.02 0.05 -0.04 1.69 1.67 1d9oA6 LYS 18 HD3 -0.02 -0.01 0.03 -0.04 1.68 1.64 1d9oA6 LYS 18 HE2 0.01 0.00 0.00 -0.04 2.99 2.97 1d9oA6 LYS 18 HE3 0.00 -0.03 0.01 -0.04 2.99 2.93 1d9oA6 LYS 19 H 0.09 0.15 -0.46 -0.55 8.42 7.64 1d9oA6 LYS 19 HA 0.08 0.05 0.44 -0.75 4.32 4.12 1d9oA6 LYS 19 HB2 0.11 -0.00 0.16 -0.04 1.87 2.10 1d9oA6 LYS 19 HB3 0.11 -0.03 -0.06 -0.04 1.79 1.76 1d9oA6 LYS 19 HG2 0.10 -0.03 0.03 -0.04 1.46 1.51 1d9oA6 LYS 19 HG3 0.15 0.10 0.04 -0.04 1.46 1.71 1d9oA6 LYS 19 HD2 0.18 -0.04 -0.17 -0.04 1.69 1.62 1d9oA6 LYS 19 HD3 0.08 -0.03 -0.04 -0.04 1.68 1.65 1d9oA6 LYS 19 HE2 0.29 0.01 -0.03 -0.04 2.99 3.22 1d9oA6 LYS 19 HE3 0.20 -0.05 -0.05 -0.04 2.99 3.05 1d9oA6 PHE 20 H 0.21 0.26 -0.47 -0.55 8.34 7.78 1d9oA6 PHE 20 HA -0.00 0.09 0.41 -0.75 4.62 4.36 1d9oA6 PHE 20 HB2 -0.02 0.15 0.10 -0.04 3.15 3.35 1d9oA6 PHE 20 HB3 -0.02 0.03 0.10 -0.04 3.06 3.13 1d9oA6 PHE 20 HD2 -0.01 0.02 -0.00 -0.04 7.28 7.24 1d9oA6 PHE 20 HE2 -0.01 -0.03 0.01 -0.04 7.38 7.31 1d9oA6 PHE 20 HZ -0.01 -0.03 0.01 -0.04 7.32 7.24