============================================================================= 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 -3.720 -17.555 -6.248 -99.200 -91.000 TRP6 2 1.020 -1.408 -18.116 -5.956 -99.200 -91.000 PHE 5 1.000 -5.763 -9.884 0.871 -99.200 -91.000 PHE 13 1.000 4.606 -2.689 -3.973 -99.200 -91.000 HIS 15 0.900 6.844 0.004 5.323 -99.200 -91.000 PHE 20 1.000 13.724 -0.483 -5.606 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d9jA16 LYS 1 HA 0.08 -0.03 0.17 -0.75 4.32 3.78 1d9jA16 LYS 1 HB2 -0.23 0.00 0.12 -0.04 1.87 1.73 1d9jA16 LYS 1 HB3 -0.07 0.01 0.07 -0.04 1.79 1.76 1d9jA16 LYS 1 HG2 -0.06 -0.01 0.03 -0.04 1.46 1.38 1d9jA16 LYS 1 HG3 -0.34 -0.02 0.08 -0.04 1.46 1.14 1d9jA16 LYS 1 HD2 -0.20 0.00 0.04 -0.04 1.69 1.49 1d9jA16 LYS 1 HD3 -0.12 0.01 0.04 -0.04 1.68 1.56 1d9jA16 LYS 1 HE2 -0.03 0.00 0.02 -0.04 2.99 2.93 1d9jA16 LYS 1 HE3 -0.04 -0.01 0.01 -0.04 2.99 2.91 1d9jA16 TRP 2 H 0.32 0.11 0.12 -0.55 7.97 7.98 1d9jA16 TRP 2 HA 0.06 0.22 0.63 -0.75 4.62 4.77 1d9jA16 TRP 2 HB2 0.05 0.07 -0.17 -0.04 3.23 3.15 1d9jA16 TRP 2 HB3 0.05 -0.18 0.18 -0.04 3.23 3.23 1d9jA16 TRP 2 HD1 0.03 -0.01 -0.06 -0.04 7.22 7.14 1d9jA16 TRP 2 HE1 0.02 -0.01 0.01 -0.04 10.20 10.18 1d9jA16 TRP 2 HE3 0.04 -0.08 0.08 -0.04 7.59 7.60 1d9jA16 TRP 2 HZ2 0.02 -0.00 0.03 -0.04 7.44 7.44 1d9jA16 TRP 2 HZ3 0.02 -0.01 0.01 -0.04 7.13 7.11 1d9jA16 TRP 2 HH2 0.02 -0.00 0.02 -0.04 7.19 7.18 1d9jA16 LYS 3 H 0.40 0.25 0.16 -0.55 8.42 8.67 1d9jA16 LYS 3 HA 0.23 0.10 0.43 -0.75 4.32 4.33 1d9jA16 LYS 3 HB2 0.03 0.04 0.17 -0.04 1.87 2.07 1d9jA16 LYS 3 HB3 0.02 0.05 0.02 -0.04 1.79 1.84 1d9jA16 LYS 3 HG2 0.04 0.04 0.05 -0.04 1.46 1.54 1d9jA16 LYS 3 HG3 0.11 -0.05 0.18 -0.04 1.46 1.65 1d9jA16 LYS 3 HD2 0.11 0.00 0.04 -0.04 1.69 1.80 1d9jA16 LYS 3 HD3 -0.01 0.03 0.04 -0.04 1.68 1.69 1d9jA16 LYS 3 HE2 0.05 0.03 0.01 -0.04 2.99 3.04 1d9jA16 LYS 3 HE3 0.06 0.00 0.02 -0.04 2.99 3.04 1d9jA16 LEU 4 H 0.24 0.06 -0.68 -0.55 8.37 7.43 1d9jA16 LEU 4 HA 0.02 0.10 0.37 -0.75 4.35 4.09 1d9jA16 LEU 4 HB2 0.00 0.05 0.07 -0.04 1.64 1.72 1d9jA16 LEU 4 HB3 0.12 -0.04 0.04 -0.04 1.64 1.72 1d9jA16 LEU 4 HG -0.22 0.00 -0.42 -0.04 1.64 0.96 1d9jA16 LEU 4 HD13 -0.05 0.02 -0.03 -0.04 0.93 0.83 1d9jA16 LEU 4 HD23 0.16 -0.01 -0.04 -0.04 0.89 0.96 1d9jA16 PHE 5 H 0.29 0.34 -0.42 -0.55 8.34 7.99 1d9jA16 PHE 5 HA 0.04 0.12 0.58 -0.75 4.62 4.61 1d9jA16 PHE 5 HB2 0.08 0.17 0.13 -0.04 3.15 3.49 1d9jA16 PHE 5 HB3 0.06 0.02 -0.06 -0.04 3.06 3.03 1d9jA16 PHE 5 HD2 0.04 -0.06 0.04 -0.04 7.28 7.27 1d9jA16 PHE 5 HE2 0.02 0.03 0.01 -0.04 7.38 7.39 1d9jA16 PHE 5 HZ 0.01 0.02 0.00 -0.04 7.32 7.31 1d9jA16 LYS 6 H 0.19 0.33 -0.25 -0.55 8.42 8.13 1d9jA16 LYS 6 HA 0.18 0.04 0.31 -0.75 4.32 4.10 1d9jA16 LYS 6 HB2 0.17 -0.01 0.12 -0.04 1.87 2.11 1d9jA16 LYS 6 HB3 0.14 0.02 0.21 -0.04 1.79 2.12 1d9jA16 LYS 6 HG2 0.04 0.05 -0.08 -0.04 1.46 1.43 1d9jA16 LYS 6 HG3 0.00 -0.03 -0.39 -0.04 1.46 1.01 1d9jA16 LYS 6 HD2 0.08 -0.05 0.05 -0.04 1.69 1.73 1d9jA16 LYS 6 HD3 0.02 -0.01 -0.03 -0.04 1.68 1.62 1d9jA16 LYS 6 HE2 0.07 -0.01 -0.05 -0.04 2.99 2.96 1d9jA16 LYS 6 HE3 0.12 -0.01 -0.00 -0.04 2.99 3.06 1d9jA16 LYS 7 H 0.04 0.15 -0.91 -0.55 8.42 7.14 1d9jA16 LYS 7 HA -0.12 0.16 0.73 -0.75 4.32 4.33 1d9jA16 LYS 7 HB2 -0.05 0.12 0.01 -0.04 1.87 1.90 1d9jA16 LYS 7 HB3 -0.08 -0.01 0.06 -0.04 1.79 1.72 1d9jA16 LYS 7 HG2 -0.11 0.04 -0.22 -0.04 1.46 1.12 1d9jA16 LYS 7 HG3 -0.05 0.03 -0.10 -0.04 1.46 1.30 1d9jA16 LYS 7 HD2 -0.06 0.00 -0.02 -0.04 1.69 1.57 1d9jA16 LYS 7 HD3 -0.09 -0.01 0.01 -0.04 1.68 1.55 1d9jA16 LYS 7 HE2 -0.14 -0.01 -0.01 -0.04 2.99 2.79 1d9jA16 LYS 7 HE3 -0.12 0.01 -0.06 -0.04 2.99 2.78 1d9jA16 ILE 8 H 0.07 0.50 -0.07 -0.55 8.25 8.20 1d9jA16 ILE 8 HA 0.01 0.10 0.59 -0.75 4.18 4.12 1d9jA16 ILE 8 HB 0.33 0.09 0.13 -0.04 1.89 2.40 1d9jA16 ILE 8 HG12 -0.15 0.01 0.02 -0.04 1.49 1.33 1d9jA16 ILE 8 HG13 -0.14 -0.01 0.20 -0.04 1.21 1.23 1d9jA16 ILE 8 HG23 0.12 -0.01 0.12 -0.04 0.93 1.13 1d9jA16 ILE 8 HD13 -1.00 -0.02 0.03 -0.04 0.88 -0.16 1d9jA16 GLY 9 H 0.09 0.21 -0.56 -0.55 8.43 7.63 1d9jA16 GLY 9 HA2 0.08 0.20 0.86 -0.51 4.01 4.63 1d9jA16 GLY 9 HA3 0.12 0.05 0.28 -0.51 4.01 3.94 1d9jA16 ILE 10 H 0.02 0.32 -0.29 -0.55 8.25 7.74 1d9jA16 ILE 10 HA 0.02 0.12 0.40 -0.75 4.18 3.97 1d9jA16 ILE 10 HB -0.04 0.02 0.03 -0.04 1.89 1.86 1d9jA16 ILE 10 HG12 -0.00 -0.01 0.06 -0.04 1.49 1.49 1d9jA16 ILE 10 HG13 -0.01 -0.00 0.00 -0.04 1.21 1.17 1d9jA16 ILE 10 HG23 -0.11 0.09 0.08 -0.04 0.93 0.95 1d9jA16 ILE 10 HD13 -0.03 0.04 0.03 -0.04 0.88 0.88 1d9jA16 GLY 11 H 0.01 0.15 -0.17 -0.55 8.43 7.88 1d9jA16 GLY 11 HA2 -0.06 0.07 0.35 -0.51 4.01 3.87 1d9jA16 GLY 11 HA3 -0.04 0.08 0.27 -0.51 4.01 3.80 1d9jA16 LYS 12 H -0.00 0.13 -0.43 -0.55 8.42 7.56 1d9jA16 LYS 12 HA -0.36 0.06 0.46 -0.75 4.32 3.73 1d9jA16 LYS 12 HB2 0.09 -0.03 0.07 -0.04 1.87 1.95 1d9jA16 LYS 12 HB3 0.08 0.14 0.09 -0.04 1.79 2.06 1d9jA16 LYS 12 HG2 0.15 -0.04 0.14 -0.04 1.46 1.68 1d9jA16 LYS 12 HG3 0.12 -0.01 0.02 -0.04 1.46 1.55 1d9jA16 LYS 12 HD2 0.14 0.14 -0.15 -0.04 1.69 1.77 1d9jA16 LYS 12 HD3 0.07 -0.03 -0.16 -0.04 1.68 1.52 1d9jA16 LYS 12 HE2 0.09 -0.01 -0.04 -0.04 2.99 2.99 1d9jA16 LYS 12 HE3 0.07 -0.01 -0.02 -0.04 2.99 2.98 1d9jA16 PHE 13 H 0.14 0.36 -0.50 -0.55 8.34 7.78 1d9jA16 PHE 13 HA 0.03 0.04 0.50 -0.75 4.62 4.44 1d9jA16 PHE 13 HB2 -0.00 -0.00 0.29 -0.04 3.15 3.39 1d9jA16 PHE 13 HB3 -0.01 0.00 0.18 -0.04 3.06 3.19 1d9jA16 PHE 13 HD2 0.03 0.02 -0.05 -0.04 7.28 7.23 1d9jA16 PHE 13 HE2 0.02 -0.01 0.00 -0.04 7.38 7.34 1d9jA16 PHE 13 HZ 0.01 -0.02 -0.00 -0.04 7.32 7.27 1d9jA16 LEU 14 H 0.08 0.51 -0.01 -0.55 8.37 8.39 1d9jA16 LEU 14 HA 0.12 0.02 0.42 -0.75 4.35 4.16 1d9jA16 LEU 14 HB2 0.01 0.08 0.15 -0.04 1.64 1.84 1d9jA16 LEU 14 HB3 0.01 0.04 -0.03 -0.04 1.64 1.62 1d9jA16 LEU 14 HG 0.07 0.01 0.06 -0.04 1.64 1.74 1d9jA16 LEU 14 HD13 0.13 -0.01 0.00 -0.04 0.93 1.02 1d9jA16 LEU 14 HD23 0.04 -0.00 0.00 -0.04 0.89 0.88 1d9jA16 HIS 15 H -0.09 0.22 -0.77 -0.55 8.41 7.22 1d9jA16 HIS 15 HA 0.01 0.03 0.35 -0.75 4.63 4.27 1d9jA16 HIS 15 HB2 0.00 0.38 0.13 -0.04 3.26 3.74 1d9jA16 HIS 15 HB3 -0.01 -0.04 0.03 -0.04 3.20 3.14 1d9jA16 HIS 15 HD2 0.02 -0.01 -0.05 -0.04 6.97 6.89 1d9jA16 HIS 15 HE1 0.02 -0.05 -0.06 -0.04 7.75 7.62 1d9jA16 SER 16 H 0.03 0.42 -0.36 -0.55 8.46 8.01 1d9jA16 SER 16 HA -0.03 0.07 0.49 -0.75 4.49 4.26 1d9jA16 SER 16 HB2 -0.08 0.00 0.13 -0.04 3.95 3.95 1d9jA16 SER 16 HB3 -0.08 0.16 0.12 -0.04 3.93 4.09 1d9jA16 ALA 17 H 0.09 0.21 -0.33 -0.55 8.40 7.82 1d9jA16 ALA 17 HA 0.41 -0.03 0.35 -0.75 4.34 4.31 1d9jA16 ALA 17 HB3 0.13 0.04 0.14 -0.04 1.41 1.68 1d9jA16 LYS 18 H 0.02 0.26 -0.92 -0.55 8.42 7.22 1d9jA16 LYS 18 HA -0.01 0.02 0.34 -0.75 4.32 3.92 1d9jA16 LYS 18 HB2 0.01 0.04 0.10 -0.04 1.87 1.97 1d9jA16 LYS 18 HB3 -0.06 0.04 0.03 -0.04 1.79 1.76 1d9jA16 LYS 18 HG2 -0.02 -0.01 0.12 -0.04 1.46 1.50 1d9jA16 LYS 18 HG3 -0.02 -0.05 0.04 -0.04 1.46 1.39 1d9jA16 LYS 18 HD2 -0.09 0.06 -0.32 -0.04 1.69 1.30 1d9jA16 LYS 18 HD3 -0.05 -0.05 0.00 -0.04 1.68 1.54 1d9jA16 LYS 18 HE2 -0.05 -0.05 -0.02 -0.04 2.99 2.82 1d9jA16 LYS 18 HE3 -0.04 -0.01 0.00 -0.04 2.99 2.90 1d9jA16 LYS 19 H -0.29 0.72 -0.37 -0.55 8.42 7.92 1d9jA16 LYS 19 HA -0.30 0.05 0.57 -0.75 4.32 3.88 1d9jA16 LYS 19 HB2 -0.41 -0.06 0.09 -0.04 1.87 1.45 1d9jA16 LYS 19 HB3 -1.27 0.12 0.09 -0.04 1.79 0.68 1d9jA16 LYS 19 HG2 -1.02 -0.05 -0.06 -0.04 1.46 0.29 1d9jA16 LYS 19 HG3 -0.54 -0.00 0.12 -0.04 1.46 0.99 1d9jA16 LYS 19 HD2 -0.17 -0.04 0.03 -0.04 1.69 1.47 1d9jA16 LYS 19 HD3 -0.22 0.01 0.04 -0.04 1.68 1.47 1d9jA16 LYS 19 HE2 -0.23 0.04 0.02 -0.04 2.99 2.79 1d9jA16 LYS 19 HE3 -0.10 -0.03 0.00 -0.04 2.99 2.82 1d9jA16 PHE 20 H -0.23 0.43 -0.31 -0.55 8.34 7.67 1d9jA16 PHE 20 HA 0.00 0.18 0.69 -0.75 4.62 4.74 1d9jA16 PHE 20 HB2 0.01 0.04 0.10 -0.04 3.15 3.26 1d9jA16 PHE 20 HB3 0.01 -0.03 0.04 -0.04 3.06 3.04 1d9jA16 PHE 20 HD2 0.00 0.01 -0.08 -0.04 7.28 7.17 1d9jA16 PHE 20 HE2 -0.03 -0.02 -0.13 -0.04 7.38 7.16 1d9jA16 PHE 20 HZ -0.03 -0.02 -0.06 -0.04 7.32 7.17