============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TRP 2 1.040 -7.046 -0.342 -9.306 -99.200 -91.000 TRP6 2 1.020 -8.146 -0.561 -11.424 -99.200 -91.000 PHE 5 1.000 -7.973 -4.653 -3.139 -99.200 -91.000 PHE 13 1.000 2.480 -3.559 -2.557 -99.200 -91.000 HIS 15 0.900 7.141 -0.249 4.789 -99.200 -91.000 PHE 20 1.000 15.883 6.211 -2.014 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d9jA11 LYS 1 HA -0.53 -0.05 0.21 -0.75 4.32 3.20 1d9jA11 LYS 1 HB2 -0.07 0.05 0.07 -0.04 1.87 1.88 1d9jA11 LYS 1 HB3 -0.16 -0.13 -0.05 -0.04 1.79 1.41 1d9jA11 LYS 1 HG2 -0.43 -0.06 0.05 -0.04 1.46 0.97 1d9jA11 LYS 1 HG3 -0.27 0.05 0.05 -0.04 1.46 1.25 1d9jA11 LYS 1 HD2 -0.11 0.04 0.02 -0.04 1.69 1.61 1d9jA11 LYS 1 HD3 -0.11 -0.01 0.02 -0.04 1.68 1.53 1d9jA11 LYS 1 HE2 -0.22 0.00 0.02 -0.04 2.99 2.75 1d9jA11 LYS 1 HE3 -0.11 0.04 0.01 -0.04 2.99 2.89 1d9jA11 TRP 2 H -1.17 0.15 0.03 -0.55 7.97 6.43 1d9jA11 TRP 2 HA -0.14 0.21 0.81 -0.75 4.62 4.75 1d9jA11 TRP 2 HB2 -0.10 -0.04 0.16 -0.04 3.23 3.22 1d9jA11 TRP 2 HB3 -0.25 0.13 -0.11 -0.04 3.23 2.97 1d9jA11 TRP 2 HD1 0.00 -0.02 -0.02 -0.04 7.22 7.14 1d9jA11 TRP 2 HE1 -0.01 0.02 -0.03 -0.04 10.20 10.14 1d9jA11 TRP 2 HE3 -0.09 0.09 -0.26 -0.04 7.59 7.28 1d9jA11 TRP 2 HZ2 -0.02 0.01 -0.01 -0.04 7.44 7.38 1d9jA11 TRP 2 HZ3 -0.04 0.09 -0.01 -0.04 7.13 7.13 1d9jA11 TRP 2 HH2 -0.02 0.01 -0.00 -0.04 7.19 7.14 1d9jA11 LYS 3 H -0.21 0.21 -0.06 -0.55 8.42 7.80 1d9jA11 LYS 3 HA -0.15 0.14 0.45 -0.75 4.32 4.00 1d9jA11 LYS 3 HB2 -0.13 -0.01 0.15 -0.04 1.87 1.83 1d9jA11 LYS 3 HB3 -0.08 0.08 -0.01 -0.04 1.79 1.73 1d9jA11 LYS 3 HG2 -0.36 -0.03 0.04 -0.04 1.46 1.07 1d9jA11 LYS 3 HG3 -0.23 0.05 0.04 -0.04 1.46 1.27 1d9jA11 LYS 3 HD2 -0.11 0.03 0.00 -0.04 1.69 1.57 1d9jA11 LYS 3 HD3 -0.11 0.00 0.03 -0.04 1.68 1.56 1d9jA11 LYS 3 HE2 -0.16 0.02 0.01 -0.04 2.99 2.82 1d9jA11 LYS 3 HE3 -0.10 0.03 0.00 -0.04 2.99 2.88 1d9jA11 LEU 4 H 0.04 0.15 -0.05 -0.55 8.37 7.96 1d9jA11 LEU 4 HA 0.04 0.11 0.36 -0.75 4.35 4.09 1d9jA11 LEU 4 HB2 0.09 0.05 0.01 -0.04 1.64 1.75 1d9jA11 LEU 4 HB3 0.05 0.04 0.08 -0.04 1.64 1.76 1d9jA11 LEU 4 HG 0.25 -0.21 -0.10 -0.04 1.64 1.55 1d9jA11 LEU 4 HD13 0.27 0.03 -0.08 -0.04 0.93 1.10 1d9jA11 LEU 4 HD23 0.04 0.02 -0.01 -0.04 0.89 0.91 1d9jA11 PHE 5 H 0.33 0.08 -0.85 -0.55 8.34 7.34 1d9jA11 PHE 5 HA 0.01 0.05 0.44 -0.75 4.62 4.37 1d9jA11 PHE 5 HB2 0.17 -0.00 0.05 -0.04 3.15 3.32 1d9jA11 PHE 5 HB3 0.09 0.06 -0.04 -0.04 3.06 3.14 1d9jA11 PHE 5 HD2 0.02 -0.04 -0.06 -0.04 7.28 7.17 1d9jA11 PHE 5 HE2 0.01 0.02 -0.01 -0.04 7.38 7.35 1d9jA11 PHE 5 HZ 0.02 0.02 -0.01 -0.04 7.32 7.31 1d9jA11 LYS 6 H 0.13 0.49 -0.38 -0.55 8.42 8.12 1d9jA11 LYS 6 HA 0.02 0.05 0.33 -0.75 4.32 3.97 1d9jA11 LYS 6 HB2 0.03 0.37 0.19 -0.04 1.87 2.42 1d9jA11 LYS 6 HB3 0.01 -0.05 0.05 -0.04 1.79 1.76 1d9jA11 LYS 6 HG2 0.10 -0.02 0.06 -0.04 1.46 1.56 1d9jA11 LYS 6 HG3 0.07 0.02 0.11 -0.04 1.46 1.61 1d9jA11 LYS 6 HD2 0.04 -0.01 0.03 -0.04 1.69 1.71 1d9jA11 LYS 6 HD3 0.01 -0.00 0.04 -0.04 1.68 1.68 1d9jA11 LYS 6 HE2 0.01 -0.01 0.03 -0.04 2.99 2.98 1d9jA11 LYS 6 HE3 0.00 -0.02 0.10 -0.04 2.99 3.03 1d9jA11 LYS 7 H -0.03 0.21 -0.83 -0.55 8.42 7.22 1d9jA11 LYS 7 HA -0.05 0.12 0.87 -0.75 4.32 4.50 1d9jA11 LYS 7 HB2 -0.03 0.13 0.02 -0.04 1.87 1.95 1d9jA11 LYS 7 HB3 -0.04 -0.02 0.08 -0.04 1.79 1.77 1d9jA11 LYS 7 HG2 -0.02 0.01 -0.06 -0.04 1.46 1.34 1d9jA11 LYS 7 HG3 -0.02 -0.07 -0.53 -0.04 1.46 0.81 1d9jA11 LYS 7 HD2 -0.01 -0.00 -0.07 -0.04 1.69 1.56 1d9jA11 LYS 7 HD3 -0.01 0.03 -0.02 -0.04 1.68 1.63 1d9jA11 LYS 7 HE2 -0.02 -0.00 -0.01 -0.04 2.99 2.92 1d9jA11 LYS 7 HE3 -0.01 -0.00 -0.02 -0.04 2.99 2.92 1d9jA11 ILE 8 H -0.16 0.22 -0.04 -0.55 8.25 7.72 1d9jA11 ILE 8 HA -0.15 0.12 0.62 -0.75 4.18 4.02 1d9jA11 ILE 8 HB -0.55 0.01 0.21 -0.04 1.89 1.52 1d9jA11 ILE 8 HG12 -0.30 -0.01 0.01 -0.04 1.49 1.15 1d9jA11 ILE 8 HG13 -0.16 0.02 0.02 -0.04 1.21 1.05 1d9jA11 ILE 8 HG23 -0.46 -0.00 -0.02 -0.04 0.93 0.41 1d9jA11 ILE 8 HD13 -0.10 -0.08 -0.03 -0.04 0.88 0.63 1d9jA11 GLY 9 H -0.22 0.24 -0.27 -0.55 8.43 7.64 1d9jA11 GLY 9 HA2 -0.11 0.07 0.51 -0.51 4.01 3.97 1d9jA11 GLY 9 HA3 -0.24 0.07 0.32 -0.51 4.01 3.64 1d9jA11 ILE 10 H -0.13 0.02 -0.03 -0.55 8.25 7.55 1d9jA11 ILE 10 HA -0.35 0.21 0.79 -0.75 4.18 4.08 1d9jA11 ILE 10 HB -0.18 0.01 -0.34 -0.04 1.89 1.33 1d9jA11 ILE 10 HG12 -0.05 0.06 0.05 -0.04 1.49 1.51 1d9jA11 ILE 10 HG13 -0.03 -0.09 0.04 -0.04 1.21 1.08 1d9jA11 ILE 10 HG23 -0.06 0.01 0.01 -0.04 0.93 0.85 1d9jA11 ILE 10 HD13 -0.21 0.03 0.06 -0.04 0.88 0.72 1d9jA11 GLY 11 H -0.06 0.12 0.14 -0.55 8.43 8.08 1d9jA11 GLY 11 HA2 -0.04 0.13 0.43 -0.51 4.01 4.02 1d9jA11 GLY 11 HA3 -0.04 0.11 0.37 -0.51 4.01 3.94 1d9jA11 LYS 12 H -0.06 0.06 -0.24 -0.55 8.42 7.63 1d9jA11 LYS 12 HA -1.14 0.14 0.48 -0.75 4.32 3.05 1d9jA11 LYS 12 HB2 -0.01 0.02 0.03 -0.04 1.87 1.87 1d9jA11 LYS 12 HB3 0.06 0.02 -0.07 -0.04 1.79 1.76 1d9jA11 LYS 12 HG2 0.07 -0.02 0.17 -0.04 1.46 1.64 1d9jA11 LYS 12 HG3 0.14 0.03 0.03 -0.04 1.46 1.62 1d9jA11 LYS 12 HD2 0.06 0.02 -0.01 -0.04 1.69 1.72 1d9jA11 LYS 12 HD3 0.07 0.02 -0.03 -0.04 1.68 1.70 1d9jA11 LYS 12 HE2 0.12 0.03 -0.12 -0.04 2.99 2.97 1d9jA11 LYS 12 HE3 0.10 -0.01 -0.52 -0.04 2.99 2.52 1d9jA11 PHE 13 H 0.10 0.30 -0.83 -0.55 8.34 7.36 1d9jA11 PHE 13 HA -0.06 0.11 0.51 -0.75 4.62 4.43 1d9jA11 PHE 13 HB2 -0.06 0.02 0.21 -0.04 3.15 3.28 1d9jA11 PHE 13 HB3 -0.03 0.00 -0.01 -0.04 3.06 2.98 1d9jA11 PHE 13 HD2 -0.03 -0.12 -0.18 -0.04 7.28 6.91 1d9jA11 PHE 13 HE2 -0.01 -0.03 -0.02 -0.04 7.38 7.28 1d9jA11 PHE 13 HZ 0.00 -0.02 0.00 -0.04 7.32 7.26 1d9jA11 LEU 14 H -0.02 0.43 -0.10 -0.55 8.37 8.14 1d9jA11 LEU 14 HA 0.07 0.06 0.49 -0.75 4.35 4.22 1d9jA11 LEU 14 HB2 0.02 0.12 0.15 -0.04 1.64 1.89 1d9jA11 LEU 14 HB3 0.08 0.03 0.00 -0.04 1.64 1.71 1d9jA11 LEU 14 HG 0.04 -0.01 0.06 -0.04 1.64 1.69 1d9jA11 LEU 14 HD13 0.07 -0.00 -0.04 -0.04 0.93 0.91 1d9jA11 LEU 14 HD23 0.02 0.01 0.01 -0.04 0.89 0.89 1d9jA11 HIS 15 H -0.09 0.19 -0.80 -0.55 8.41 7.17 1d9jA11 HIS 15 HA 0.04 0.08 0.37 -0.75 4.63 4.37 1d9jA11 HIS 15 HB2 0.01 0.18 0.04 -0.04 3.26 3.45 1d9jA11 HIS 15 HB3 0.01 -0.01 0.02 -0.04 3.20 3.19 1d9jA11 HIS 15 HD2 0.03 0.01 0.05 -0.04 6.97 7.02 1d9jA11 HIS 15 HE1 0.03 -0.01 -0.03 -0.04 7.75 7.69 1d9jA11 SER 16 H 0.06 0.29 -0.40 -0.55 8.46 7.86 1d9jA11 SER 16 HA 0.04 0.11 0.51 -0.75 4.49 4.39 1d9jA11 SER 16 HB2 -0.04 0.01 0.08 -0.04 3.95 3.96 1d9jA11 SER 16 HB3 -0.02 0.12 0.09 -0.04 3.93 4.08 1d9jA11 ALA 17 H 0.08 0.15 -0.30 -0.55 8.40 7.79 1d9jA11 ALA 17 HA 0.11 0.07 0.42 -0.75 4.34 4.18 1d9jA11 ALA 17 HB3 0.06 0.02 0.10 -0.04 1.41 1.55 1d9jA11 LYS 18 H 0.14 0.22 -0.97 -0.55 8.42 7.26 1d9jA11 LYS 18 HA 0.38 0.07 0.49 -0.75 4.32 4.51 1d9jA11 LYS 18 HB2 0.14 0.03 0.08 -0.04 1.87 2.08 1d9jA11 LYS 18 HB3 0.10 0.13 0.04 -0.04 1.79 2.02 1d9jA11 LYS 18 HG2 0.09 -0.01 -0.03 -0.04 1.46 1.47 1d9jA11 LYS 18 HG3 0.21 -0.03 0.10 -0.04 1.46 1.71 1d9jA11 LYS 18 HD2 0.07 -0.04 0.01 -0.04 1.69 1.69 1d9jA11 LYS 18 HD3 0.07 0.01 0.02 -0.04 1.68 1.74 1d9jA11 LYS 18 HE2 -0.00 0.03 0.02 -0.04 2.99 3.00 1d9jA11 LYS 18 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.95 1d9jA11 LYS 19 H 0.13 0.35 -0.31 -0.55 8.42 8.04 1d9jA11 LYS 19 HA -0.12 0.09 0.50 -0.75 4.32 4.04 1d9jA11 LYS 19 HB2 -0.01 -0.03 0.09 -0.04 1.87 1.88 1d9jA11 LYS 19 HB3 0.03 0.20 0.10 -0.04 1.79 2.08 1d9jA11 LYS 19 HG2 -0.02 0.01 -0.08 -0.04 1.46 1.32 1d9jA11 LYS 19 HG3 -0.08 -0.01 0.19 -0.04 1.46 1.52 1d9jA11 LYS 19 HD2 -0.03 -0.02 0.03 -0.04 1.69 1.62 1d9jA11 LYS 19 HD3 -0.03 -0.02 0.04 -0.04 1.68 1.63 1d9jA11 LYS 19 HE2 0.00 0.06 0.05 -0.04 2.99 3.05 1d9jA11 LYS 19 HE3 -0.01 -0.01 0.00 -0.04 2.99 2.93 1d9jA11 PHE 20 H 0.39 0.21 -0.80 -0.55 8.34 7.59 1d9jA11 PHE 20 HA 0.01 0.00 0.10 -0.75 4.62 3.98 1d9jA11 PHE 20 HB2 0.01 -0.06 0.05 -0.04 3.15 3.11 1d9jA11 PHE 20 HB3 0.01 0.21 0.08 -0.04 3.06 3.33 1d9jA11 PHE 20 HD2 0.01 -0.01 -0.06 -0.04 7.28 7.19 1d9jA11 PHE 20 HE2 0.01 -0.03 0.03 -0.04 7.38 7.35 1d9jA11 PHE 20 HZ 0.01 -0.05 0.00 -0.04 7.32 7.23