============================================================================= 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 6.717 0.464 6.896 -99.200 -91.000 PHE 13 1.000 -4.936 0.424 6.169 -99.200 -91.000 HIS 15 0.900 -10.580 -4.418 -2.257 -99.200 -91.000 PHE 20 1.000 -17.155 -0.964 5.034 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d9pA20 LYS 1 HA 0.02 -0.05 0.15 -0.75 4.32 3.70 1d9pA20 LYS 1 HB2 0.02 0.02 0.08 -0.04 1.87 1.95 1d9pA20 LYS 1 HB3 0.03 -0.04 0.06 -0.04 1.79 1.80 1d9pA20 LYS 1 HG2 0.02 0.00 -0.03 -0.04 1.46 1.41 1d9pA20 LYS 1 HG3 0.02 -0.00 0.02 -0.04 1.46 1.45 1d9pA20 LYS 1 HD2 0.01 0.01 0.02 -0.04 1.69 1.69 1d9pA20 LYS 1 HD3 0.01 0.00 0.01 -0.04 1.68 1.67 1d9pA20 LYS 1 HE2 0.01 -0.00 0.00 -0.04 2.99 2.96 1d9pA20 LYS 1 HE3 0.01 0.01 0.00 -0.04 2.99 2.97 1d9pA20 LEU 2 H 0.04 0.14 0.02 -0.55 8.37 8.02 1d9pA20 LEU 2 HA 0.15 0.10 0.42 -0.75 4.35 4.28 1d9pA20 LEU 2 HB2 0.04 0.02 0.19 -0.04 1.64 1.84 1d9pA20 LEU 2 HB3 0.13 -0.09 0.16 -0.04 1.64 1.79 1d9pA20 LEU 2 HG 0.26 0.03 0.01 -0.04 1.64 1.90 1d9pA20 LEU 2 HD13 0.04 0.03 -0.04 -0.04 0.93 0.91 1d9pA20 LEU 2 HD23 -0.26 -0.00 0.01 -0.04 0.89 0.59 1d9pA20 LYS 3 H 0.07 0.58 0.26 -0.55 8.42 8.78 1d9pA20 LYS 3 HA 0.06 0.10 0.60 -0.75 4.32 4.32 1d9pA20 LYS 3 HB2 0.03 0.17 0.11 -0.04 1.87 2.15 1d9pA20 LYS 3 HB3 0.02 -0.02 0.18 -0.04 1.79 1.94 1d9pA20 LYS 3 HG2 0.03 -0.02 -0.01 -0.04 1.46 1.42 1d9pA20 LYS 3 HG3 0.03 0.03 -0.05 -0.04 1.46 1.42 1d9pA20 LYS 3 HD2 0.02 0.01 0.07 -0.04 1.69 1.74 1d9pA20 LYS 3 HD3 0.02 -0.03 0.05 -0.04 1.68 1.67 1d9pA20 LYS 3 HE2 0.01 0.03 0.01 -0.04 2.99 3.00 1d9pA20 LYS 3 HE3 0.01 -0.01 0.01 -0.04 2.99 2.97 1d9pA20 LEU 4 H 0.15 0.13 -0.76 -0.55 8.37 7.34 1d9pA20 LEU 4 HA -0.02 0.06 0.58 -0.75 4.35 4.22 1d9pA20 LEU 4 HB2 -0.03 -0.01 -0.37 -0.04 1.64 1.19 1d9pA20 LEU 4 HB3 -0.18 0.02 0.16 -0.04 1.64 1.59 1d9pA20 LEU 4 HG -0.08 -0.06 0.05 -0.04 1.64 1.51 1d9pA20 LEU 4 HD13 -0.02 0.04 -0.00 -0.04 0.93 0.90 1d9pA20 LEU 4 HD23 -0.11 0.00 -0.01 -0.04 0.89 0.73 1d9pA20 PHE 5 H 0.10 -0.06 0.08 -0.55 8.34 7.90 1d9pA20 PHE 5 HA 0.02 0.19 0.53 -0.75 4.62 4.61 1d9pA20 PHE 5 HB2 0.02 -0.04 -0.29 -0.04 3.15 2.79 1d9pA20 PHE 5 HB3 0.02 0.01 -0.07 -0.04 3.06 2.98 1d9pA20 PHE 5 HD2 0.02 -0.13 -0.06 -0.04 7.28 7.07 1d9pA20 PHE 5 HE2 0.02 -0.00 0.01 -0.04 7.38 7.36 1d9pA20 PHE 5 HZ 0.01 0.00 0.01 -0.04 7.32 7.31 1d9pA20 LYS 6 H 0.15 0.11 0.17 -0.55 8.42 8.29 1d9pA20 LYS 6 HA 0.10 0.06 0.53 -0.75 4.32 4.25 1d9pA20 LYS 6 HB2 0.08 0.02 0.20 -0.04 1.87 2.12 1d9pA20 LYS 6 HB3 0.05 0.09 0.02 -0.04 1.79 1.91 1d9pA20 LYS 6 HG2 0.05 0.05 0.05 -0.04 1.46 1.56 1d9pA20 LYS 6 HG3 0.07 -0.04 0.10 -0.04 1.46 1.54 1d9pA20 LYS 6 HD2 0.04 0.04 0.02 -0.04 1.69 1.76 1d9pA20 LYS 6 HD3 0.07 -0.01 0.05 -0.04 1.68 1.74 1d9pA20 LYS 6 HE2 0.04 -0.02 0.03 -0.04 2.99 3.00 1d9pA20 LYS 6 HE3 0.03 0.04 0.02 -0.04 2.99 3.03 1d9pA20 LYS 7 H 0.04 0.06 -0.07 -0.55 8.42 7.90 1d9pA20 LYS 7 HA 0.02 0.13 0.47 -0.75 4.32 4.19 1d9pA20 LYS 7 HB2 -0.00 0.08 0.11 -0.04 1.87 2.02 1d9pA20 LYS 7 HB3 0.01 -0.01 0.07 -0.04 1.79 1.82 1d9pA20 LYS 7 HG2 -0.00 -0.20 -0.07 -0.04 1.46 1.15 1d9pA20 LYS 7 HG3 -0.02 0.10 -0.42 -0.04 1.46 1.07 1d9pA20 LYS 7 HD2 -0.02 0.05 -0.05 -0.04 1.69 1.62 1d9pA20 LYS 7 HD3 -0.01 0.03 -0.00 -0.04 1.68 1.66 1d9pA20 LYS 7 HE2 0.00 -0.14 0.02 -0.04 2.99 2.82 1d9pA20 LYS 7 HE3 -0.02 0.08 0.03 -0.04 2.99 3.04 1d9pA20 ILE 8 H 0.04 0.07 -0.97 -0.55 8.25 6.83 1d9pA20 ILE 8 HA -0.03 0.15 0.53 -0.75 4.18 4.08 1d9pA20 ILE 8 HB 0.06 0.19 0.05 -0.04 1.89 2.15 1d9pA20 ILE 8 HG12 -0.10 0.06 -0.20 -0.04 1.49 1.21 1d9pA20 ILE 8 HG13 -0.08 -0.31 -0.34 -0.04 1.21 0.45 1d9pA20 ILE 8 HG23 -0.03 0.01 -0.07 -0.04 0.93 0.81 1d9pA20 ILE 8 HD13 -0.44 0.11 -0.13 -0.04 0.88 0.38 1d9pA20 GLY 9 H 0.05 0.06 -0.05 -0.55 8.43 7.95 1d9pA20 GLY 9 HA2 -0.01 -0.04 0.26 -0.51 4.01 3.71 1d9pA20 GLY 9 HA3 -0.03 0.27 0.86 -0.51 4.01 4.60 1d9pA20 ILE 10 H 0.07 0.13 0.29 -0.55 8.25 8.20 1d9pA20 ILE 10 HA 0.22 0.26 0.87 -0.75 4.18 4.77 1d9pA20 ILE 10 HB 0.12 -0.04 0.17 -0.04 1.89 2.10 1d9pA20 ILE 10 HG12 0.23 0.07 -0.09 -0.04 1.49 1.67 1d9pA20 ILE 10 HG13 0.20 0.05 -0.02 -0.04 1.21 1.40 1d9pA20 ILE 10 HG23 0.13 0.01 -0.06 -0.04 0.93 0.97 1d9pA20 ILE 10 HD13 0.24 -0.03 -0.08 -0.04 0.88 0.98 1d9pA20 GLY 11 H 0.07 0.10 0.22 -0.55 8.43 8.27 1d9pA20 GLY 11 HA2 0.09 0.13 0.46 -0.51 4.01 4.18 1d9pA20 GLY 11 HA3 0.06 0.10 0.35 -0.51 4.01 4.01 1d9pA20 LYS 12 H 0.02 0.06 -0.37 -0.55 8.42 7.57 1d9pA20 LYS 12 HA 0.05 0.08 0.34 -0.75 4.32 4.03 1d9pA20 LYS 12 HB2 -0.10 0.05 -0.00 -0.04 1.87 1.78 1d9pA20 LYS 12 HB3 -0.05 0.01 0.03 -0.04 1.79 1.74 1d9pA20 LYS 12 HG2 -0.12 0.01 -0.11 -0.04 1.46 1.20 1d9pA20 LYS 12 HG3 -0.11 -0.25 -0.34 -0.04 1.46 0.71 1d9pA20 LYS 12 HD2 -0.81 0.02 -0.13 -0.04 1.69 0.73 1d9pA20 LYS 12 HD3 -0.29 -0.06 -0.23 -0.04 1.68 1.07 1d9pA20 LYS 12 HE2 -0.21 0.05 0.05 -0.04 2.99 2.84 1d9pA20 LYS 12 HE3 -0.43 0.01 0.00 -0.04 2.99 2.54 1d9pA20 PHE 13 H 0.12 0.27 -0.58 -0.55 8.34 7.59 1d9pA20 PHE 13 HA 0.04 0.04 0.34 -0.75 4.62 4.29 1d9pA20 PHE 13 HB2 0.03 0.33 0.18 -0.04 3.15 3.65 1d9pA20 PHE 13 HB3 0.03 -0.00 -0.05 -0.04 3.06 3.00 1d9pA20 PHE 13 HD2 0.03 -0.02 0.09 -0.04 7.28 7.33 1d9pA20 PHE 13 HE2 0.01 0.01 0.01 -0.04 7.38 7.37 1d9pA20 PHE 13 HZ 0.01 0.00 0.00 -0.04 7.32 7.29 1d9pA20 LEU 14 H 0.18 0.37 -0.36 -0.55 8.37 8.01 1d9pA20 LEU 14 HA 0.10 0.04 0.39 -0.75 4.35 4.13 1d9pA20 LEU 14 HB2 0.09 -0.03 0.14 -0.04 1.64 1.80 1d9pA20 LEU 14 HB3 0.09 0.13 0.08 -0.04 1.64 1.90 1d9pA20 LEU 14 HG 0.03 -0.01 0.03 -0.04 1.64 1.65 1d9pA20 LEU 14 HD13 0.03 -0.01 0.05 -0.04 0.93 0.97 1d9pA20 LEU 14 HD23 0.03 -0.01 0.01 -0.04 0.89 0.89 1d9pA20 HIS 15 H 0.21 0.40 -0.49 -0.55 8.41 7.98 1d9pA20 HIS 15 HA 0.05 0.10 0.54 -0.75 4.63 4.57 1d9pA20 HIS 15 HB2 0.04 -0.02 0.14 -0.04 3.26 3.38 1d9pA20 HIS 15 HB3 0.04 0.01 0.19 -0.04 3.20 3.39 1d9pA20 HIS 15 HD2 0.02 -0.02 -0.02 -0.04 6.97 6.91 1d9pA20 HIS 15 HE1 0.03 0.02 -0.05 -0.04 7.75 7.70 1d9pA20 SER 16 H 0.23 0.38 0.07 -0.55 8.46 8.59 1d9pA20 SER 16 HA 0.27 0.06 0.30 -0.75 4.49 4.36 1d9pA20 SER 16 HB2 0.11 -0.01 0.08 -0.04 3.95 4.09 1d9pA20 SER 16 HB3 0.17 0.04 0.10 -0.04 3.93 4.20 1d9pA20 ALA 17 H 0.16 0.13 -0.98 -0.55 8.40 7.17 1d9pA20 ALA 17 HA 0.12 0.11 0.65 -0.75 4.34 4.47 1d9pA20 ALA 17 HB3 0.09 0.06 0.07 -0.04 1.41 1.58 1d9pA20 LYS 18 H 0.05 0.40 -0.06 -0.55 8.42 8.25 1d9pA20 LYS 18 HA 0.01 0.06 0.53 -0.75 4.32 4.16 1d9pA20 LYS 18 HB2 -0.05 0.20 0.28 -0.04 1.87 2.26 1d9pA20 LYS 18 HB3 -0.05 -0.05 0.11 -0.04 1.79 1.76 1d9pA20 LYS 18 HG2 0.01 -0.04 0.05 -0.04 1.46 1.43 1d9pA20 LYS 18 HG3 -0.02 -0.04 0.09 -0.04 1.46 1.45 1d9pA20 LYS 18 HD2 -0.02 -0.01 0.09 -0.04 1.69 1.70 1d9pA20 LYS 18 HD3 -0.01 0.02 0.07 -0.04 1.68 1.73 1d9pA20 LYS 18 HE2 -0.01 -0.01 0.03 -0.04 2.99 2.96 1d9pA20 LYS 18 HE3 -0.01 -0.02 0.03 -0.04 2.99 2.95 1d9pA20 LYS 19 H 0.07 0.12 -0.55 -0.55 8.42 7.50 1d9pA20 LYS 19 HA -0.04 0.17 0.79 -0.75 4.32 4.49 1d9pA20 LYS 19 HB2 -0.06 -0.02 -0.14 -0.04 1.87 1.61 1d9pA20 LYS 19 HB3 0.11 0.01 -0.08 -0.04 1.79 1.79 1d9pA20 LYS 19 HG2 -0.07 0.01 0.17 -0.04 1.46 1.53 1d9pA20 LYS 19 HG3 -0.03 -0.02 0.03 -0.04 1.46 1.40 1d9pA20 LYS 19 HD2 0.05 -0.03 -0.01 -0.04 1.69 1.66 1d9pA20 LYS 19 HD3 0.16 -0.02 -0.07 -0.04 1.68 1.71 1d9pA20 LYS 19 HE2 0.17 0.06 -0.16 -0.04 2.99 3.02 1d9pA20 LYS 19 HE3 -0.07 -0.01 0.01 -0.04 2.99 2.88 1d9pA20 PHE 20 H 0.15 0.04 -0.48 -0.55 8.34 7.49 1d9pA20 PHE 20 HA 0.03 0.08 0.39 -0.75 4.62 4.36 1d9pA20 PHE 20 HB2 0.06 -0.15 -0.39 -0.04 3.15 2.63 1d9pA20 PHE 20 HB3 0.06 0.07 0.15 -0.04 3.06 3.30 1d9pA20 PHE 20 HD2 0.04 -0.03 0.02 -0.04 7.28 7.27 1d9pA20 PHE 20 HE2 0.02 -0.04 0.02 -0.04 7.38 7.34 1d9pA20 PHE 20 HZ 0.02 -0.04 0.02 -0.04 7.32 7.28