============================================================================= 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 -13.976 1.695 3.452 -99.200 -91.000 TRP6 2 1.020 -16.055 2.848 3.152 -99.200 -91.000 PHE 5 1.000 -10.859 -3.933 -2.480 -99.200 -91.000 PHE 13 1.000 4.077 -2.398 -3.865 -99.200 -91.000 HIS 15 0.900 8.814 -0.036 5.597 -99.200 -91.000 PHE 20 1.000 13.933 -1.026 -4.909 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d9jA1 LYS 1 HA -0.12 -0.05 0.21 -0.75 4.32 3.60 1d9jA1 LYS 1 HB2 0.10 -0.00 0.12 -0.04 1.87 2.04 1d9jA1 LYS 1 HB3 0.06 -0.00 0.10 -0.04 1.79 1.91 1d9jA1 LYS 1 HG2 -0.16 -0.00 0.04 -0.04 1.46 1.30 1d9jA1 LYS 1 HG3 -0.05 -0.00 0.05 -0.04 1.46 1.42 1d9jA1 LYS 1 HD2 -0.01 0.01 0.03 -0.04 1.69 1.68 1d9jA1 LYS 1 HD3 0.01 -0.00 0.03 -0.04 1.68 1.67 1d9jA1 LYS 1 HE2 -0.03 0.01 0.01 -0.04 2.99 2.94 1d9jA1 LYS 1 HE3 -0.07 -0.00 0.01 -0.04 2.99 2.88 1d9jA1 TRP 2 H 0.62 0.10 0.15 -0.55 7.97 8.29 1d9jA1 TRP 2 HA 0.07 0.27 0.82 -0.75 4.62 5.02 1d9jA1 TRP 2 HB2 0.11 0.17 -0.19 -0.04 3.23 3.28 1d9jA1 TRP 2 HB3 0.12 -0.20 0.06 -0.04 3.23 3.17 1d9jA1 TRP 2 HD1 0.03 -0.03 0.04 -0.04 7.22 7.21 1d9jA1 TRP 2 HE1 0.02 0.04 0.03 -0.04 10.20 10.25 1d9jA1 TRP 2 HE3 0.04 0.33 0.19 -0.04 7.59 8.10 1d9jA1 TRP 2 HZ2 0.01 0.01 0.03 -0.04 7.44 7.45 1d9jA1 TRP 2 HZ3 0.01 0.03 0.05 -0.04 7.13 7.18 1d9jA1 TRP 2 HH2 0.01 0.01 0.02 -0.04 7.19 7.19 1d9jA1 LYS 3 H -1.20 0.25 0.16 -0.55 8.42 7.07 1d9jA1 LYS 3 HA -0.12 0.14 0.49 -0.75 4.32 4.08 1d9jA1 LYS 3 HB2 -0.44 0.02 0.11 -0.04 1.87 1.51 1d9jA1 LYS 3 HB3 -0.16 0.04 0.11 -0.04 1.79 1.74 1d9jA1 LYS 3 HG2 -0.41 0.01 -0.02 -0.04 1.46 1.00 1d9jA1 LYS 3 HG3 -0.69 0.04 0.06 -0.04 1.46 0.82 1d9jA1 LYS 3 HD2 -0.15 -0.01 0.04 -0.04 1.69 1.53 1d9jA1 LYS 3 HD3 -0.18 0.03 0.02 -0.04 1.68 1.50 1d9jA1 LYS 3 HE2 -0.24 0.02 0.01 -0.04 2.99 2.74 1d9jA1 LYS 3 HE3 -0.23 -0.00 0.02 -0.04 2.99 2.74 1d9jA1 LEU 4 H 0.30 0.05 -0.51 -0.55 8.37 7.66 1d9jA1 LEU 4 HA 0.08 0.13 0.40 -0.75 4.35 4.21 1d9jA1 LEU 4 HB2 0.18 0.06 0.04 -0.04 1.64 1.87 1d9jA1 LEU 4 HB3 0.24 -0.02 0.03 -0.04 1.64 1.85 1d9jA1 LEU 4 HG -0.20 0.01 -0.40 -0.04 1.64 1.01 1d9jA1 LEU 4 HD13 -0.03 -0.00 -0.01 -0.04 0.93 0.85 1d9jA1 LEU 4 HD23 -0.05 0.02 -0.04 -0.04 0.89 0.78 1d9jA1 PHE 5 H 0.34 0.29 -0.30 -0.55 8.34 8.12 1d9jA1 PHE 5 HA 0.02 0.08 0.41 -0.75 4.62 4.38 1d9jA1 PHE 5 HB2 0.02 0.20 0.16 -0.04 3.15 3.50 1d9jA1 PHE 5 HB3 0.01 0.04 -0.01 -0.04 3.06 3.06 1d9jA1 PHE 5 HD2 0.06 -0.09 0.10 -0.04 7.28 7.31 1d9jA1 PHE 5 HE2 0.05 0.08 0.04 -0.04 7.38 7.51 1d9jA1 PHE 5 HZ 0.03 0.04 0.02 -0.04 7.32 7.37 1d9jA1 LYS 6 H 0.12 0.22 -0.49 -0.55 8.42 7.72 1d9jA1 LYS 6 HA 0.05 0.11 0.44 -0.75 4.32 4.17 1d9jA1 LYS 6 HB2 0.03 0.06 0.11 -0.04 1.87 2.02 1d9jA1 LYS 6 HB3 0.01 0.01 0.04 -0.04 1.79 1.81 1d9jA1 LYS 6 HG2 0.02 0.01 0.07 -0.04 1.46 1.51 1d9jA1 LYS 6 HG3 0.03 -0.00 0.00 -0.04 1.46 1.45 1d9jA1 LYS 6 HD2 -0.02 -0.00 0.04 -0.04 1.69 1.66 1d9jA1 LYS 6 HD3 -0.01 0.01 0.02 -0.04 1.68 1.65 1d9jA1 LYS 6 HE2 -0.00 0.00 -0.02 -0.04 2.99 2.93 1d9jA1 LYS 6 HE3 -0.03 -0.01 -0.02 -0.04 2.99 2.90 1d9jA1 LYS 7 H 0.02 0.41 -0.73 -0.55 8.42 7.57 1d9jA1 LYS 7 HA 0.01 0.03 0.87 -0.75 4.32 4.47 1d9jA1 LYS 7 HB2 0.02 0.06 -0.12 -0.04 1.87 1.78 1d9jA1 LYS 7 HB3 0.01 0.10 0.06 -0.04 1.79 1.92 1d9jA1 LYS 7 HG2 0.01 -0.22 0.28 -0.04 1.46 1.48 1d9jA1 LYS 7 HG3 0.02 0.03 0.10 -0.04 1.46 1.56 1d9jA1 LYS 7 HD2 0.01 0.05 -0.00 -0.04 1.69 1.71 1d9jA1 LYS 7 HD3 0.01 -0.02 0.04 -0.04 1.68 1.68 1d9jA1 LYS 7 HE2 0.02 -0.02 0.03 -0.04 2.99 2.98 1d9jA1 LYS 7 HE3 0.02 0.03 0.01 -0.04 2.99 3.00 1d9jA1 ILE 8 H -0.04 0.27 -0.07 -0.55 8.25 7.87 1d9jA1 ILE 8 HA -0.09 0.04 0.39 -0.75 4.18 3.76 1d9jA1 ILE 8 HB -0.07 0.06 0.12 -0.04 1.89 1.96 1d9jA1 ILE 8 HG12 -0.19 0.15 0.18 -0.04 1.49 1.59 1d9jA1 ILE 8 HG13 -0.32 -0.01 0.11 -0.04 1.21 0.95 1d9jA1 ILE 8 HG23 -0.10 -0.00 -0.05 -0.04 0.93 0.74 1d9jA1 ILE 8 HD13 -0.32 -0.02 -0.02 -0.04 0.88 0.48 1d9jA1 GLY 9 H -0.08 0.03 -0.63 -0.55 8.43 7.21 1d9jA1 GLY 9 HA2 -0.06 0.08 0.41 -0.51 4.01 3.93 1d9jA1 GLY 9 HA3 -0.19 0.08 0.29 -0.51 4.01 3.68 1d9jA1 ILE 10 H -0.01 0.13 -0.01 -0.55 8.25 7.82 1d9jA1 ILE 10 HA 0.21 0.25 0.93 -0.75 4.18 4.81 1d9jA1 ILE 10 HB -0.01 -0.05 -0.13 -0.04 1.89 1.66 1d9jA1 ILE 10 HG12 0.10 0.02 0.03 -0.04 1.49 1.61 1d9jA1 ILE 10 HG13 0.28 -0.03 0.12 -0.04 1.21 1.54 1d9jA1 ILE 10 HG23 0.04 0.03 0.09 -0.04 0.93 1.05 1d9jA1 ILE 10 HD13 0.04 0.03 -0.02 -0.04 0.88 0.89 1d9jA1 GLY 11 H 0.04 0.08 0.20 -0.55 8.43 8.22 1d9jA1 GLY 11 HA2 0.03 0.14 0.45 -0.51 4.01 4.12 1d9jA1 GLY 11 HA3 0.03 0.09 0.41 -0.51 4.01 4.03 1d9jA1 LYS 12 H 0.07 0.15 -0.04 -0.55 8.42 8.04 1d9jA1 LYS 12 HA 0.13 0.11 0.39 -0.75 4.32 4.20 1d9jA1 LYS 12 HB2 0.11 0.03 -0.06 -0.04 1.87 1.92 1d9jA1 LYS 12 HB3 0.15 0.05 0.08 -0.04 1.79 2.03 1d9jA1 LYS 12 HG2 0.09 0.03 -0.00 -0.04 1.46 1.54 1d9jA1 LYS 12 HG3 0.06 -0.07 0.07 -0.04 1.46 1.48 1d9jA1 LYS 12 HD2 0.05 0.04 0.01 -0.04 1.69 1.74 1d9jA1 LYS 12 HD3 0.07 0.02 0.01 -0.04 1.68 1.75 1d9jA1 LYS 12 HE2 0.06 0.00 -0.00 -0.04 2.99 3.01 1d9jA1 LYS 12 HE3 0.04 -0.00 0.01 -0.04 2.99 2.99 1d9jA1 PHE 13 H 0.23 -0.07 -1.39 -0.55 8.34 6.57 1d9jA1 PHE 13 HA 0.06 0.08 0.37 -0.75 4.62 4.38 1d9jA1 PHE 13 HB2 0.03 -0.10 -0.38 -0.04 3.15 2.65 1d9jA1 PHE 13 HB3 0.03 0.16 0.21 -0.04 3.06 3.42 1d9jA1 PHE 13 HD2 0.04 -0.05 0.05 -0.04 7.28 7.27 1d9jA1 PHE 13 HE2 0.04 -0.02 0.01 -0.04 7.38 7.36 1d9jA1 PHE 13 HZ 0.03 -0.02 0.00 -0.04 7.32 7.29 1d9jA1 LEU 14 H 0.14 0.65 0.04 -0.55 8.37 8.65 1d9jA1 LEU 14 HA -0.06 0.02 0.41 -0.75 4.35 3.96 1d9jA1 LEU 14 HB2 0.04 0.14 0.22 -0.04 1.64 1.99 1d9jA1 LEU 14 HB3 -0.04 0.03 0.00 -0.04 1.64 1.59 1d9jA1 LEU 14 HG -0.01 -0.02 0.08 -0.04 1.64 1.65 1d9jA1 LEU 14 HD13 0.00 -0.01 0.06 -0.04 0.93 0.94 1d9jA1 LEU 14 HD23 0.00 0.00 0.03 -0.04 0.89 0.88 1d9jA1 HIS 15 H 0.10 0.17 -1.03 -0.55 8.41 7.10 1d9jA1 HIS 15 HA -0.03 0.03 0.33 -0.75 4.63 4.22 1d9jA1 HIS 15 HB2 0.03 0.22 0.06 -0.04 3.26 3.53 1d9jA1 HIS 15 HB3 -0.01 0.01 -0.04 -0.04 3.20 3.11 1d9jA1 HIS 15 HD2 0.02 -0.04 0.03 -0.04 6.97 6.93 1d9jA1 HIS 15 HE1 -0.01 -0.00 0.00 -0.04 7.75 7.69 1d9jA1 SER 16 H 0.03 0.51 -0.32 -0.55 8.46 8.13 1d9jA1 SER 16 HA -0.14 0.06 0.52 -0.75 4.49 4.17 1d9jA1 SER 16 HB2 0.01 0.03 0.12 -0.04 3.95 4.07 1d9jA1 SER 16 HB3 -0.02 0.09 0.06 -0.04 3.93 4.02 1d9jA1 ALA 17 H -0.04 0.23 -0.33 -0.55 8.40 7.72 1d9jA1 ALA 17 HA 0.21 0.01 0.33 -0.75 4.34 4.13 1d9jA1 ALA 17 HB3 0.00 -0.01 0.12 -0.04 1.41 1.48 1d9jA1 LYS 18 H -0.11 0.22 -0.93 -0.55 8.42 7.05 1d9jA1 LYS 18 HA -0.06 0.07 0.46 -0.75 4.32 4.04 1d9jA1 LYS 18 HB2 -0.01 0.05 0.08 -0.04 1.87 1.95 1d9jA1 LYS 18 HB3 -0.09 0.03 0.03 -0.04 1.79 1.72 1d9jA1 LYS 18 HG2 -0.05 -0.01 0.04 -0.04 1.46 1.40 1d9jA1 LYS 18 HG3 -0.02 -0.03 0.03 -0.04 1.46 1.41 1d9jA1 LYS 18 HD2 0.02 0.03 0.02 -0.04 1.69 1.72 1d9jA1 LYS 18 HD3 -0.03 -0.02 -0.03 -0.04 1.68 1.56 1d9jA1 LYS 18 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.93 1d9jA1 LYS 18 HE3 0.01 -0.01 0.00 -0.04 2.99 2.95 1d9jA1 LYS 19 H -0.48 0.43 -0.08 -0.55 8.42 7.73 1d9jA1 LYS 19 HA -0.25 0.03 0.44 -0.75 4.32 3.79 1d9jA1 LYS 19 HB2 -0.40 -0.05 0.13 -0.04 1.87 1.51 1d9jA1 LYS 19 HB3 -1.34 0.16 0.13 -0.04 1.79 0.70 1d9jA1 LYS 19 HG2 -0.38 -0.02 -0.05 -0.04 1.46 0.97 1d9jA1 LYS 19 HG3 -0.22 0.00 0.16 -0.04 1.46 1.36 1d9jA1 LYS 19 HD2 -0.07 -0.02 0.04 -0.04 1.69 1.60 1d9jA1 LYS 19 HD3 -0.16 -0.00 0.05 -0.04 1.68 1.52 1d9jA1 LYS 19 HE2 -0.07 -0.00 0.02 -0.04 2.99 2.89 1d9jA1 LYS 19 HE3 0.06 -0.00 0.00 -0.04 2.99 3.01 1d9jA1 PHE 20 H -0.42 0.22 -0.81 -0.55 8.34 6.79 1d9jA1 PHE 20 HA -0.02 0.17 0.64 -0.75 4.62 4.66 1d9jA1 PHE 20 HB2 -0.03 0.07 0.04 -0.04 3.15 3.19 1d9jA1 PHE 20 HB3 -0.03 -0.04 0.02 -0.04 3.06 2.97 1d9jA1 PHE 20 HD2 -0.04 0.03 -0.22 -0.04 7.28 7.01 1d9jA1 PHE 20 HE2 -0.05 -0.05 -0.13 -0.04 7.38 7.11 1d9jA1 PHE 20 HZ -0.03 -0.04 -0.05 -0.04 7.32 7.16