============================================================================= 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 5.973 -7.136 -7.842 -99.200 -91.000 PHE 13 1.000 -6.449 1.959 5.968 -99.200 -91.000 HIS 15 0.900 -9.686 -3.721 -3.544 -99.200 -91.000 PHE 20 1.000 -15.905 0.251 6.106 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d9pA6 LYS 1 HA -0.03 -0.10 0.22 -0.75 4.32 3.65 1d9pA6 LYS 1 HB2 -0.08 -0.06 0.02 -0.04 1.87 1.71 1d9pA6 LYS 1 HB3 -0.06 -0.01 0.07 -0.04 1.79 1.74 1d9pA6 LYS 1 HG2 -0.05 -0.01 0.11 -0.04 1.46 1.46 1d9pA6 LYS 1 HG3 -0.08 0.06 -0.01 -0.04 1.46 1.38 1d9pA6 LYS 1 HD2 -0.16 -0.02 0.01 -0.04 1.69 1.48 1d9pA6 LYS 1 HD3 -0.08 0.00 0.03 -0.04 1.68 1.59 1d9pA6 LYS 1 HE2 -0.08 0.00 0.01 -0.04 2.99 2.89 1d9pA6 LYS 1 HE3 -0.06 0.01 0.03 -0.04 2.99 2.93 1d9pA6 LEU 2 H -0.02 0.03 0.09 -0.55 8.37 7.93 1d9pA6 LEU 2 HA -0.00 0.12 0.36 -0.75 4.35 4.08 1d9pA6 LEU 2 HB2 -0.00 0.02 0.17 -0.04 1.64 1.78 1d9pA6 LEU 2 HB3 0.01 -0.14 0.14 -0.04 1.64 1.61 1d9pA6 LEU 2 HG -0.00 0.07 0.07 -0.04 1.64 1.74 1d9pA6 LEU 2 HD13 0.00 0.02 0.04 -0.04 0.93 0.95 1d9pA6 LEU 2 HD23 0.01 -0.03 0.06 -0.04 0.89 0.89 1d9pA6 LYS 3 H 0.02 0.17 0.12 -0.55 8.42 8.17 1d9pA6 LYS 3 HA 0.04 0.25 0.73 -0.75 4.32 4.59 1d9pA6 LYS 3 HB2 0.03 0.03 0.12 -0.04 1.87 2.00 1d9pA6 LYS 3 HB3 0.04 -0.05 0.21 -0.04 1.79 1.95 1d9pA6 LYS 3 HG2 0.01 0.01 -0.04 -0.04 1.46 1.40 1d9pA6 LYS 3 HG3 0.02 0.03 0.03 -0.04 1.46 1.50 1d9pA6 LYS 3 HD2 0.04 -0.11 0.08 -0.04 1.69 1.66 1d9pA6 LYS 3 HD3 0.02 0.21 -0.12 -0.04 1.68 1.75 1d9pA6 LYS 3 HE2 0.02 -0.02 0.01 -0.04 2.99 2.95 1d9pA6 LYS 3 HE3 0.02 -0.01 0.01 -0.04 2.99 2.97 1d9pA6 LEU 4 H 0.04 0.17 -0.53 -0.55 8.37 7.50 1d9pA6 LEU 4 HA 0.07 0.07 0.30 -0.75 4.35 4.04 1d9pA6 LEU 4 HB2 0.04 0.02 0.00 -0.04 1.64 1.66 1d9pA6 LEU 4 HB3 0.13 0.07 -0.08 -0.04 1.64 1.72 1d9pA6 LEU 4 HG 0.05 0.04 0.04 -0.04 1.64 1.72 1d9pA6 LEU 4 HD13 0.02 -0.03 0.00 -0.04 0.93 0.88 1d9pA6 LEU 4 HD23 0.03 0.02 -0.01 -0.04 0.89 0.89 1d9pA6 PHE 5 H 0.22 0.13 -0.56 -0.55 8.34 7.58 1d9pA6 PHE 5 HA 0.01 0.11 0.44 -0.75 4.62 4.42 1d9pA6 PHE 5 HB2 0.00 0.02 0.04 -0.04 3.15 3.18 1d9pA6 PHE 5 HB3 0.01 0.04 -0.07 -0.04 3.06 3.00 1d9pA6 PHE 5 HD2 0.01 -0.02 -0.10 -0.04 7.28 7.12 1d9pA6 PHE 5 HE2 0.01 0.01 -0.03 -0.04 7.38 7.33 1d9pA6 PHE 5 HZ 0.01 0.01 -0.02 -0.04 7.32 7.28 1d9pA6 LYS 6 H 0.14 0.37 -0.16 -0.55 8.42 8.22 1d9pA6 LYS 6 HA 0.05 0.04 0.40 -0.75 4.32 4.05 1d9pA6 LYS 6 HB2 0.06 -0.03 0.23 -0.04 1.87 2.09 1d9pA6 LYS 6 HB3 0.04 0.02 0.01 -0.04 1.79 1.82 1d9pA6 LYS 6 HG2 0.04 -0.01 0.11 -0.04 1.46 1.56 1d9pA6 LYS 6 HG3 0.03 0.01 0.07 -0.04 1.46 1.53 1d9pA6 LYS 6 HD2 0.02 -0.03 0.10 -0.04 1.69 1.73 1d9pA6 LYS 6 HD3 0.01 0.00 0.06 -0.04 1.68 1.71 1d9pA6 LYS 6 HE2 0.02 0.00 0.01 -0.04 2.99 2.98 1d9pA6 LYS 6 HE3 0.02 0.00 -0.05 -0.04 2.99 2.91 1d9pA6 LYS 7 H 0.06 0.33 -0.78 -0.55 8.42 7.48 1d9pA6 LYS 7 HA 0.02 0.03 0.48 -0.75 4.32 4.10 1d9pA6 LYS 7 HB2 0.04 0.19 0.02 -0.04 1.87 2.08 1d9pA6 LYS 7 HB3 0.03 -0.02 0.08 -0.04 1.79 1.83 1d9pA6 LYS 7 HG2 0.05 0.07 -0.03 -0.04 1.46 1.51 1d9pA6 LYS 7 HG3 0.04 -0.04 0.01 -0.04 1.46 1.43 1d9pA6 LYS 7 HD2 0.02 -0.00 -0.22 -0.04 1.69 1.44 1d9pA6 LYS 7 HD3 0.03 -0.03 -0.12 -0.04 1.68 1.52 1d9pA6 LYS 7 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.93 1d9pA6 LYS 7 HE3 0.02 0.03 0.02 -0.04 2.99 3.02 1d9pA6 ILE 8 H -0.02 0.60 -0.43 -0.55 8.25 7.85 1d9pA6 ILE 8 HA -0.06 0.02 0.30 -0.75 4.18 3.69 1d9pA6 ILE 8 HB -0.10 0.05 0.10 -0.04 1.89 1.90 1d9pA6 ILE 8 HG12 -0.18 0.00 0.21 -0.04 1.49 1.48 1d9pA6 ILE 8 HG13 -0.50 -0.06 0.12 -0.04 1.21 0.73 1d9pA6 ILE 8 HG23 -0.12 -0.02 -0.04 -0.04 0.93 0.70 1d9pA6 ILE 8 HD13 -0.29 -0.02 0.03 -0.04 0.88 0.56 1d9pA6 GLY 9 H -0.01 0.26 -0.49 -0.55 8.43 7.64 1d9pA6 GLY 9 HA2 -0.01 0.06 0.50 -0.51 4.01 4.05 1d9pA6 GLY 9 HA3 -0.00 0.06 0.29 -0.51 4.01 3.84 1d9pA6 ILE 10 H 0.01 0.25 -0.24 -0.55 8.25 7.73 1d9pA6 ILE 10 HA 0.04 0.02 0.56 -0.75 4.18 4.05 1d9pA6 ILE 10 HB 0.02 0.11 0.21 -0.04 1.89 2.19 1d9pA6 ILE 10 HG12 0.00 -0.06 0.04 -0.04 1.49 1.44 1d9pA6 ILE 10 HG13 0.00 0.02 0.05 -0.04 1.21 1.25 1d9pA6 ILE 10 HG23 0.03 -0.02 0.11 -0.04 0.93 1.01 1d9pA6 ILE 10 HD13 -0.01 0.01 -0.03 -0.04 0.88 0.80 1d9pA6 GLY 11 H 0.04 0.35 -0.65 -0.55 8.43 7.62 1d9pA6 GLY 11 HA2 0.06 0.18 0.89 -0.51 4.01 4.63 1d9pA6 GLY 11 HA3 0.04 0.13 0.23 -0.51 4.01 3.90 1d9pA6 LYS 12 H 0.06 0.21 0.14 -0.55 8.42 8.28 1d9pA6 LYS 12 HA 0.03 0.08 0.41 -0.75 4.32 4.08 1d9pA6 LYS 12 HB2 0.09 0.00 0.23 -0.04 1.87 2.15 1d9pA6 LYS 12 HB3 0.05 0.04 0.04 -0.04 1.79 1.88 1d9pA6 LYS 12 HG2 0.00 0.02 0.08 -0.04 1.46 1.53 1d9pA6 LYS 12 HG3 0.02 -0.00 0.14 -0.04 1.46 1.57 1d9pA6 LYS 12 HD2 0.01 0.02 0.07 -0.04 1.69 1.74 1d9pA6 LYS 12 HD3 0.03 0.04 0.12 -0.04 1.68 1.82 1d9pA6 LYS 12 HE2 0.01 -0.00 0.03 -0.04 2.99 2.99 1d9pA6 LYS 12 HE3 0.01 0.01 0.03 -0.04 2.99 3.00 1d9pA6 PHE 13 H 0.22 0.10 -0.15 -0.55 8.34 7.96 1d9pA6 PHE 13 HA -0.01 0.12 0.43 -0.75 4.62 4.41 1d9pA6 PHE 13 HB2 -0.01 -0.01 0.09 -0.04 3.15 3.18 1d9pA6 PHE 13 HB3 -0.00 0.04 -0.05 -0.04 3.06 3.01 1d9pA6 PHE 13 HD2 -0.02 -0.01 -0.09 -0.04 7.28 7.13 1d9pA6 PHE 13 HE2 -0.04 0.02 -0.03 -0.04 7.38 7.29 1d9pA6 PHE 13 HZ -0.05 0.02 -0.03 -0.04 7.32 7.22 1d9pA6 LEU 14 H 0.19 0.06 -0.33 -0.55 8.37 7.73 1d9pA6 LEU 14 HA 0.11 0.02 0.29 -0.75 4.35 4.02 1d9pA6 LEU 14 HB2 0.09 0.19 0.05 -0.04 1.64 1.92 1d9pA6 LEU 14 HB3 0.05 0.02 0.03 -0.04 1.64 1.70 1d9pA6 LEU 14 HG 0.06 -0.06 0.07 -0.04 1.64 1.67 1d9pA6 LEU 14 HD13 0.02 0.06 0.08 -0.04 0.93 1.06 1d9pA6 LEU 14 HD23 0.03 -0.01 0.04 -0.04 0.89 0.90 1d9pA6 HIS 15 H 0.15 0.48 -0.41 -0.55 8.41 8.08 1d9pA6 HIS 15 HA 0.01 0.04 0.44 -0.75 4.63 4.37 1d9pA6 HIS 15 HB2 0.01 0.13 0.13 -0.04 3.26 3.49 1d9pA6 HIS 15 HB3 -0.01 -0.07 0.17 -0.04 3.20 3.25 1d9pA6 HIS 15 HD2 0.00 -0.01 -0.33 -0.04 6.97 6.58 1d9pA6 HIS 15 HE1 0.00 -0.01 -0.02 -0.04 7.75 7.67 1d9pA6 SER 16 H 0.08 0.38 0.05 -0.55 8.46 8.42 1d9pA6 SER 16 HA 0.06 0.01 0.30 -0.75 4.49 4.10 1d9pA6 SER 16 HB2 -0.29 0.00 0.05 -0.04 3.95 3.68 1d9pA6 SER 16 HB3 -0.13 -0.04 0.07 -0.04 3.93 3.79 1d9pA6 ALA 17 H -0.03 0.63 -0.71 -0.55 8.40 7.74 1d9pA6 ALA 17 HA -0.05 -0.04 0.38 -0.75 4.34 3.87 1d9pA6 ALA 17 HB3 0.07 0.04 0.01 -0.04 1.41 1.48 1d9pA6 LYS 18 H 0.05 0.55 -0.02 -0.55 8.42 8.45 1d9pA6 LYS 18 HA 0.04 0.03 0.55 -0.75 4.32 4.18 1d9pA6 LYS 18 HB2 -0.01 0.15 0.21 -0.04 1.87 2.18 1d9pA6 LYS 18 HB3 -0.01 -0.07 0.13 -0.04 1.79 1.81 1d9pA6 LYS 18 HG2 0.02 -0.05 -0.01 -0.04 1.46 1.37 1d9pA6 LYS 18 HG3 -0.01 0.03 0.09 -0.04 1.46 1.52 1d9pA6 LYS 18 HD2 -0.00 -0.04 0.03 -0.04 1.69 1.63 1d9pA6 LYS 18 HD3 -0.01 -0.02 0.06 -0.04 1.68 1.67 1d9pA6 LYS 18 HE2 0.02 0.04 0.11 -0.04 2.99 3.12 1d9pA6 LYS 18 HE3 0.02 -0.01 0.01 -0.04 2.99 2.96 1d9pA6 LYS 19 H 0.10 0.29 -0.73 -0.55 8.42 7.52 1d9pA6 LYS 19 HA 0.06 0.12 0.75 -0.75 4.32 4.50 1d9pA6 LYS 19 HB2 0.19 -0.03 -0.12 -0.04 1.87 1.87 1d9pA6 LYS 19 HB3 0.13 0.00 0.01 -0.04 1.79 1.89 1d9pA6 LYS 19 HG2 0.07 0.00 0.10 -0.04 1.46 1.60 1d9pA6 LYS 19 HG3 0.06 -0.01 0.10 -0.04 1.46 1.57 1d9pA6 LYS 19 HD2 0.03 -0.03 -0.07 -0.04 1.69 1.59 1d9pA6 LYS 19 HD3 0.02 -0.03 -0.00 -0.04 1.68 1.63 1d9pA6 LYS 19 HE2 0.03 -0.02 -0.00 -0.04 2.99 2.95 1d9pA6 LYS 19 HE3 0.10 0.03 -0.02 -0.04 2.99 3.07 1d9pA6 PHE 20 H 0.15 0.27 -0.36 -0.55 8.34 7.85 1d9pA6 PHE 20 HA -0.02 0.15 0.71 -0.75 4.62 4.70 1d9pA6 PHE 20 HB2 -0.07 0.27 -0.02 -0.04 3.15 3.28 1d9pA6 PHE 20 HB3 -0.05 -0.03 0.10 -0.04 3.06 3.04 1d9pA6 PHE 20 HD2 -0.04 0.01 -0.02 -0.04 7.28 7.19 1d9pA6 PHE 20 HE2 -0.03 -0.03 0.01 -0.04 7.38 7.28 1d9pA6 PHE 20 HZ -0.03 -0.03 0.01 -0.04 7.32 7.23