============================================================================= 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 -5.063 14.460 4.019 -99.200 -91.000 TRP6 2 1.020 -4.780 15.502 6.158 -99.200 -91.000 PHE 5 1.000 -6.869 4.965 1.244 -99.200 -91.000 PHE 13 1.000 3.203 -2.641 -3.820 -99.200 -91.000 HIS 15 0.900 8.968 0.342 5.120 -99.200 -91.000 PHE 20 1.000 15.860 5.103 -1.224 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d9jA9 LYS 1 HA 0.01 0.01 0.22 -0.75 4.32 3.80 1d9jA9 LYS 1 HB2 -0.04 0.00 0.09 -0.04 1.87 1.87 1d9jA9 LYS 1 HB3 0.12 -0.08 0.05 -0.04 1.79 1.84 1d9jA9 LYS 1 HG2 -0.00 0.02 0.04 -0.04 1.46 1.47 1d9jA9 LYS 1 HG3 0.01 0.01 0.00 -0.04 1.46 1.44 1d9jA9 LYS 1 HD2 0.35 -0.02 -0.23 -0.04 1.69 1.75 1d9jA9 LYS 1 HD3 0.12 0.01 0.03 -0.04 1.68 1.80 1d9jA9 LYS 1 HE2 0.08 0.02 -0.01 -0.04 2.99 3.05 1d9jA9 LYS 1 HE3 0.03 0.00 -0.02 -0.04 2.99 2.97 1d9jA9 TRP 2 H 0.35 0.07 0.13 -0.55 7.97 7.97 1d9jA9 TRP 2 HA 0.02 0.28 0.85 -0.75 4.62 5.01 1d9jA9 TRP 2 HB2 0.06 0.03 0.13 -0.04 3.23 3.41 1d9jA9 TRP 2 HB3 0.05 -0.15 0.15 -0.04 3.23 3.24 1d9jA9 TRP 2 HD1 0.01 0.08 -0.40 -0.04 7.22 6.87 1d9jA9 TRP 2 HE1 0.00 0.03 -0.02 -0.04 10.20 10.17 1d9jA9 TRP 2 HE3 0.02 -0.06 0.04 -0.04 7.59 7.55 1d9jA9 TRP 2 HZ2 0.01 0.02 0.00 -0.04 7.44 7.43 1d9jA9 TRP 2 HZ3 0.01 0.02 0.01 -0.04 7.13 7.13 1d9jA9 TRP 2 HH2 0.01 0.02 0.01 -0.04 7.19 7.18 1d9jA9 LYS 3 H 0.01 0.22 0.15 -0.55 8.42 8.25 1d9jA9 LYS 3 HA 0.05 0.12 0.39 -0.75 4.32 4.13 1d9jA9 LYS 3 HB2 -0.01 0.06 0.10 -0.04 1.87 1.98 1d9jA9 LYS 3 HB3 -0.11 0.04 0.14 -0.04 1.79 1.82 1d9jA9 LYS 3 HG2 0.14 -0.10 -0.13 -0.04 1.46 1.34 1d9jA9 LYS 3 HG3 0.04 0.05 -0.16 -0.04 1.46 1.35 1d9jA9 LYS 3 HD2 -0.17 0.03 0.04 -0.04 1.69 1.54 1d9jA9 LYS 3 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.63 1d9jA9 LYS 3 HE2 -0.03 0.02 -0.02 -0.04 2.99 2.93 1d9jA9 LYS 3 HE3 -0.03 0.02 -0.01 -0.04 2.99 2.93 1d9jA9 LEU 4 H 0.31 0.01 -0.64 -0.55 8.37 7.50 1d9jA9 LEU 4 HA 0.11 0.13 0.36 -0.75 4.35 4.20 1d9jA9 LEU 4 HB2 0.18 0.05 0.05 -0.04 1.64 1.88 1d9jA9 LEU 4 HB3 0.27 -0.05 0.06 -0.04 1.64 1.87 1d9jA9 LEU 4 HG 0.02 0.01 -0.38 -0.04 1.64 1.26 1d9jA9 LEU 4 HD13 0.01 0.00 -0.01 -0.04 0.93 0.89 1d9jA9 LEU 4 HD23 0.05 0.01 -0.03 -0.04 0.89 0.89 1d9jA9 PHE 5 H 0.38 0.32 -0.17 -0.55 8.34 8.31 1d9jA9 PHE 5 HA 0.04 0.05 0.44 -0.75 4.62 4.40 1d9jA9 PHE 5 HB2 0.07 0.19 0.14 -0.04 3.15 3.51 1d9jA9 PHE 5 HB3 0.04 0.01 -0.04 -0.04 3.06 3.03 1d9jA9 PHE 5 HD2 0.05 -0.08 0.05 -0.04 7.28 7.26 1d9jA9 PHE 5 HE2 0.03 -0.00 0.02 -0.04 7.38 7.38 1d9jA9 PHE 5 HZ 0.02 0.01 0.02 -0.04 7.32 7.33 1d9jA9 LYS 6 H 0.16 0.23 -0.62 -0.55 8.42 7.64 1d9jA9 LYS 6 HA 0.08 -0.04 0.40 -0.75 4.32 4.01 1d9jA9 LYS 6 HB2 0.05 -0.02 0.04 -0.04 1.87 1.91 1d9jA9 LYS 6 HB3 0.05 0.29 0.11 -0.04 1.79 2.20 1d9jA9 LYS 6 HG2 -0.01 -0.10 0.21 -0.04 1.46 1.52 1d9jA9 LYS 6 HG3 -0.01 0.01 0.04 -0.04 1.46 1.45 1d9jA9 LYS 6 HD2 -0.01 -0.00 -0.01 -0.04 1.69 1.63 1d9jA9 LYS 6 HD3 -0.01 0.03 -0.18 -0.04 1.68 1.48 1d9jA9 LYS 6 HE2 -0.08 -0.01 0.01 -0.04 2.99 2.87 1d9jA9 LYS 6 HE3 -0.04 0.00 -0.01 -0.04 2.99 2.90 1d9jA9 LYS 7 H 0.04 0.41 -0.71 -0.55 8.42 7.60 1d9jA9 LYS 7 HA 0.00 0.16 0.78 -0.75 4.32 4.50 1d9jA9 LYS 7 HB2 0.03 0.06 0.11 -0.04 1.87 2.03 1d9jA9 LYS 7 HB3 0.00 -0.01 0.02 -0.04 1.79 1.76 1d9jA9 LYS 7 HG2 0.01 0.03 0.03 -0.04 1.46 1.49 1d9jA9 LYS 7 HG3 0.02 -0.01 -0.07 -0.04 1.46 1.35 1d9jA9 LYS 7 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.64 1d9jA9 LYS 7 HD3 0.02 -0.02 0.00 -0.04 1.68 1.64 1d9jA9 LYS 7 HE2 0.01 -0.01 0.02 -0.04 2.99 2.96 1d9jA9 LYS 7 HE3 0.00 0.03 0.10 -0.04 2.99 3.08 1d9jA9 ILE 8 H -0.03 0.17 -0.14 -0.55 8.25 7.70 1d9jA9 ILE 8 HA -0.07 0.11 0.51 -0.75 4.18 3.98 1d9jA9 ILE 8 HB -0.17 0.13 0.31 -0.04 1.89 2.12 1d9jA9 ILE 8 HG12 -0.41 -0.02 0.05 -0.04 1.49 1.07 1d9jA9 ILE 8 HG13 -0.16 0.03 0.06 -0.04 1.21 1.10 1d9jA9 ILE 8 HG23 -0.11 -0.05 -0.04 -0.04 0.93 0.70 1d9jA9 ILE 8 HD13 -0.25 0.00 -0.04 -0.04 0.88 0.56 1d9jA9 GLY 9 H 0.01 0.00 0.05 -0.55 8.43 7.94 1d9jA9 GLY 9 HA2 0.01 0.19 0.46 -0.51 4.01 4.16 1d9jA9 GLY 9 HA3 0.01 0.09 0.28 -0.51 4.01 3.87 1d9jA9 ILE 10 H 0.07 0.16 0.18 -0.55 8.25 8.10 1d9jA9 ILE 10 HA 0.20 0.08 0.39 -0.75 4.18 4.10 1d9jA9 ILE 10 HB 0.15 0.03 0.01 -0.04 1.89 2.04 1d9jA9 ILE 10 HG12 0.12 -0.04 0.21 -0.04 1.49 1.75 1d9jA9 ILE 10 HG13 0.09 -0.19 0.13 -0.04 1.21 1.20 1d9jA9 ILE 10 HG23 0.19 0.03 0.08 -0.04 0.93 1.18 1d9jA9 ILE 10 HD13 0.21 -0.02 -0.28 -0.04 0.88 0.75 1d9jA9 GLY 11 H 0.05 0.01 -0.55 -0.55 8.43 7.40 1d9jA9 GLY 11 HA2 -0.01 -0.01 0.36 -0.51 4.01 3.84 1d9jA9 GLY 11 HA3 -0.02 0.31 0.28 -0.51 4.01 4.07 1d9jA9 LYS 12 H 0.06 0.46 -0.37 -0.55 8.42 8.01 1d9jA9 LYS 12 HA 0.19 0.05 0.42 -0.75 4.32 4.22 1d9jA9 LYS 12 HB2 0.09 -0.02 0.07 -0.04 1.87 1.97 1d9jA9 LYS 12 HB3 0.07 0.02 0.10 -0.04 1.79 1.94 1d9jA9 LYS 12 HG2 0.05 0.19 0.06 -0.04 1.46 1.72 1d9jA9 LYS 12 HG3 0.03 -0.02 -0.37 -0.04 1.46 1.06 1d9jA9 LYS 12 HD2 -0.00 -0.02 -0.03 -0.04 1.69 1.60 1d9jA9 LYS 12 HD3 0.01 0.01 0.02 -0.04 1.68 1.68 1d9jA9 LYS 12 HE2 -0.07 -0.04 -0.09 -0.04 2.99 2.75 1d9jA9 LYS 12 HE3 -0.10 -0.01 -0.06 -0.04 2.99 2.77 1d9jA9 PHE 13 H 0.21 0.38 -0.21 -0.55 8.34 8.16 1d9jA9 PHE 13 HA 0.03 0.04 0.43 -0.75 4.62 4.36 1d9jA9 PHE 13 HB2 0.02 -0.08 0.23 -0.04 3.15 3.28 1d9jA9 PHE 13 HB3 0.02 0.00 0.17 -0.04 3.06 3.21 1d9jA9 PHE 13 HD2 0.02 -0.02 0.10 -0.04 7.28 7.34 1d9jA9 PHE 13 HE2 0.02 0.00 0.00 -0.04 7.38 7.36 1d9jA9 PHE 13 HZ 0.01 0.00 -0.01 -0.04 7.32 7.29 1d9jA9 LEU 14 H 0.13 0.44 -0.06 -0.55 8.37 8.33 1d9jA9 LEU 14 HA -0.04 0.04 0.46 -0.75 4.35 4.05 1d9jA9 LEU 14 HB2 -0.02 0.00 0.09 -0.04 1.64 1.67 1d9jA9 LEU 14 HB3 -0.05 0.09 -0.01 -0.04 1.64 1.63 1d9jA9 LEU 14 HG -0.04 -0.03 0.08 -0.04 1.64 1.61 1d9jA9 LEU 14 HD13 -0.12 -0.01 0.01 -0.04 0.93 0.77 1d9jA9 LEU 14 HD23 -0.04 0.00 -0.01 -0.04 0.89 0.80 1d9jA9 HIS 15 H 0.13 0.29 -0.76 -0.55 8.41 7.53 1d9jA9 HIS 15 HA -0.04 0.01 0.37 -0.75 4.63 4.21 1d9jA9 HIS 15 HB2 0.03 0.18 0.22 -0.04 3.26 3.66 1d9jA9 HIS 15 HB3 -0.00 -0.01 -0.00 -0.04 3.20 3.14 1d9jA9 HIS 15 HD2 0.00 -0.04 -0.01 -0.04 6.97 6.89 1d9jA9 HIS 15 HE1 -0.02 -0.01 0.00 -0.04 7.75 7.67 1d9jA9 SER 16 H 0.12 0.37 -0.62 -0.55 8.46 7.78 1d9jA9 SER 16 HA 0.01 0.08 0.46 -0.75 4.49 4.28 1d9jA9 SER 16 HB2 0.11 0.03 0.11 -0.04 3.95 4.16 1d9jA9 SER 16 HB3 0.09 0.07 0.10 -0.04 3.93 4.16 1d9jA9 ALA 17 H -0.01 0.37 -0.22 -0.55 8.40 8.00 1d9jA9 ALA 17 HA -0.01 0.05 0.42 -0.75 4.34 4.05 1d9jA9 ALA 17 HB3 -0.00 0.03 0.11 -0.04 1.41 1.51 1d9jA9 LYS 18 H -0.15 0.27 -0.49 -0.55 8.42 7.50 1d9jA9 LYS 18 HA -0.91 0.02 0.41 -0.75 4.32 3.09 1d9jA9 LYS 18 HB2 -0.06 0.30 0.15 -0.04 1.87 2.22 1d9jA9 LYS 18 HB3 -0.19 -0.02 0.01 -0.04 1.79 1.55 1d9jA9 LYS 18 HG2 -0.11 -0.03 0.01 -0.04 1.46 1.29 1d9jA9 LYS 18 HG3 -0.01 0.01 0.01 -0.04 1.46 1.43 1d9jA9 LYS 18 HD2 0.08 -0.02 0.00 -0.04 1.69 1.71 1d9jA9 LYS 18 HD3 0.04 0.02 0.02 -0.04 1.68 1.71 1d9jA9 LYS 18 HE2 0.04 -0.02 0.00 -0.04 2.99 2.98 1d9jA9 LYS 18 HE3 0.03 0.01 0.02 -0.04 2.99 3.01 1d9jA9 LYS 19 H -0.30 0.24 -0.53 -0.55 8.42 7.28 1d9jA9 LYS 19 HA -0.18 0.07 0.52 -0.75 4.32 3.98 1d9jA9 LYS 19 HB2 -0.06 0.05 0.07 -0.04 1.87 1.89 1d9jA9 LYS 19 HB3 -0.05 -0.06 0.14 -0.04 1.79 1.77 1d9jA9 LYS 19 HG2 -0.15 -0.09 -0.04 -0.04 1.46 1.14 1d9jA9 LYS 19 HG3 -0.09 0.07 0.18 -0.04 1.46 1.58 1d9jA9 LYS 19 HD2 -0.05 -0.05 0.02 -0.04 1.69 1.57 1d9jA9 LYS 19 HD3 -0.06 -0.03 0.03 -0.04 1.68 1.58 1d9jA9 LYS 19 HE2 -0.13 0.01 -0.01 -0.04 2.99 2.81 1d9jA9 LYS 19 HE3 -0.13 -0.02 -0.04 -0.04 2.99 2.76 1d9jA9 PHE 20 H -0.86 0.23 -1.06 -0.55 8.34 6.10 1d9jA9 PHE 20 HA 0.01 0.00 0.13 -0.75 4.62 4.01 1d9jA9 PHE 20 HB2 0.00 -0.09 0.06 -0.04 3.15 3.08 1d9jA9 PHE 20 HB3 0.01 0.05 0.14 -0.04 3.06 3.22 1d9jA9 PHE 20 HD2 0.01 -0.08 -0.13 -0.04 7.28 7.03 1d9jA9 PHE 20 HE2 0.01 -0.11 0.03 -0.04 7.38 7.27 1d9jA9 PHE 20 HZ 0.01 -0.11 0.06 -0.04 7.32 7.25