============================================================================= 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 14.082 -3.402 -0.090 -99.200 -91.000 TRP6 2 1.020 16.414 -3.729 -0.534 -99.200 -91.000 PHE 5 1.000 6.976 1.643 4.857 -99.200 -91.000 PHE 13 1.000 -2.924 3.350 -2.352 -99.200 -91.000 HIS 15 0.900 -9.103 -1.358 3.679 -99.200 -91.000 PHE 20 1.000 -14.152 4.764 -0.258 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f0dA16 LYS 1 HA 0.10 -0.05 0.15 -0.75 4.32 3.77 1f0dA16 LYS 1 HB2 0.05 -0.02 0.05 -0.04 1.87 1.91 1f0dA16 LYS 1 HB3 0.05 0.02 0.15 -0.04 1.79 1.97 1f0dA16 LYS 1 HG2 0.06 -0.00 0.03 -0.04 1.46 1.50 1f0dA16 LYS 1 HG3 0.05 -0.01 0.04 -0.04 1.46 1.49 1f0dA16 LYS 1 HD2 0.03 0.00 0.02 -0.04 1.69 1.70 1f0dA16 LYS 1 HD3 0.04 0.01 0.01 -0.04 1.68 1.70 1f0dA16 LYS 1 HE2 0.03 -0.01 0.01 -0.04 2.99 2.98 1f0dA16 LYS 1 HE3 0.02 0.01 0.01 -0.04 2.99 2.99 1f0dA16 TRP 2 H 0.34 0.10 0.09 -0.55 7.97 7.96 1f0dA16 TRP 2 HA 0.01 0.07 0.35 -0.75 4.62 4.30 1f0dA16 TRP 2 HB2 0.01 0.10 0.18 -0.04 3.23 3.48 1f0dA16 TRP 2 HB3 0.04 -0.19 0.04 -0.04 3.23 3.08 1f0dA16 TRP 2 HD1 0.04 -0.15 0.06 -0.04 7.22 7.13 1f0dA16 TRP 2 HE1 0.02 0.05 0.03 -0.04 10.20 10.25 1f0dA16 TRP 2 HE3 0.00 0.04 0.04 -0.04 7.59 7.63 1f0dA16 TRP 2 HZ2 0.01 0.02 0.02 -0.04 7.44 7.44 1f0dA16 TRP 2 HZ3 0.00 0.03 0.01 -0.04 7.13 7.13 1f0dA16 TRP 2 HH2 0.00 0.02 0.01 -0.04 7.19 7.19 1f0dA16 LYS 3 H -0.79 0.14 0.17 -0.55 8.42 7.38 1f0dA16 LYS 3 HA -0.05 0.23 0.54 -0.75 4.32 4.28 1f0dA16 LYS 3 HB2 -0.42 -0.04 0.14 -0.04 1.87 1.51 1f0dA16 LYS 3 HB3 -0.14 0.02 0.01 -0.04 1.79 1.63 1f0dA16 LYS 3 HG2 -0.10 0.07 0.05 -0.04 1.46 1.44 1f0dA16 LYS 3 HG3 -0.20 0.01 0.02 -0.04 1.46 1.25 1f0dA16 LYS 3 HD2 -0.13 -0.01 0.01 -0.04 1.69 1.52 1f0dA16 LYS 3 HD3 -0.08 -0.01 0.01 -0.04 1.68 1.56 1f0dA16 LYS 3 HE2 -0.06 0.03 0.01 -0.04 2.99 2.92 1f0dA16 LYS 3 HE3 -0.08 0.02 0.01 -0.04 2.99 2.90 1f0dA16 LEU 4 H 0.35 0.01 -0.38 -0.55 8.37 7.81 1f0dA16 LEU 4 HA 0.16 0.15 0.39 -0.75 4.35 4.30 1f0dA16 LEU 4 HB2 0.52 0.05 0.08 -0.04 1.64 2.24 1f0dA16 LEU 4 HB3 0.43 -0.12 0.13 -0.04 1.64 2.05 1f0dA16 LEU 4 HG 0.27 -0.00 -0.11 -0.04 1.64 1.76 1f0dA16 LEU 4 HD13 0.12 0.00 -0.07 -0.04 0.93 0.94 1f0dA16 LEU 4 HD23 0.14 0.02 -0.00 -0.04 0.89 1.01 1f0dA16 PHE 5 H 0.41 0.14 -0.04 -0.55 8.34 8.30 1f0dA16 PHE 5 HA 0.06 0.04 0.36 -0.75 4.62 4.32 1f0dA16 PHE 5 HB2 0.10 -0.04 0.10 -0.04 3.15 3.26 1f0dA16 PHE 5 HB3 0.07 0.11 -0.11 -0.04 3.06 3.09 1f0dA16 PHE 5 HD2 0.05 -0.01 -0.00 -0.04 7.28 7.28 1f0dA16 PHE 5 HE2 0.03 0.02 0.00 -0.04 7.38 7.39 1f0dA16 PHE 5 HZ 0.03 0.02 0.01 -0.04 7.32 7.33 1f0dA16 LYS 6 H 0.18 0.04 -1.04 -0.55 8.42 7.05 1f0dA16 LYS 6 HA 0.06 0.06 0.38 -0.75 4.32 4.06 1f0dA16 LYS 6 HB2 0.05 -0.05 0.02 -0.04 1.87 1.86 1f0dA16 LYS 6 HB3 0.00 -0.01 0.07 -0.04 1.79 1.81 1f0dA16 LYS 6 HG2 0.08 -0.07 -0.02 -0.04 1.46 1.40 1f0dA16 LYS 6 HG3 0.07 0.25 -0.02 -0.04 1.46 1.72 1f0dA16 LYS 6 HD2 -0.01 -0.02 0.03 -0.04 1.69 1.65 1f0dA16 LYS 6 HD3 0.01 -0.05 0.04 -0.04 1.68 1.65 1f0dA16 LYS 6 HE2 0.03 -0.05 0.01 -0.04 2.99 2.94 1f0dA16 LYS 6 HE3 0.01 0.19 0.02 -0.04 2.99 3.17 1f0dA16 LYS 7 H 0.00 0.45 -0.58 -0.55 8.42 7.73 1f0dA16 LYS 7 HA -0.09 0.18 0.76 -0.75 4.32 4.42 1f0dA16 LYS 7 HB2 -0.01 0.25 0.08 -0.04 1.87 2.15 1f0dA16 LYS 7 HB3 -0.04 -0.12 0.08 -0.04 1.79 1.67 1f0dA16 LYS 7 HG2 -0.06 -0.06 0.05 -0.04 1.46 1.35 1f0dA16 LYS 7 HG3 -0.04 0.16 -0.24 -0.04 1.46 1.29 1f0dA16 LYS 7 HD2 -0.04 -0.04 -0.02 -0.04 1.69 1.55 1f0dA16 LYS 7 HD3 -0.03 0.16 -0.01 -0.04 1.68 1.75 1f0dA16 LYS 7 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1f0dA16 LYS 7 HE3 -0.03 -0.03 0.00 -0.04 2.99 2.89 1f0dA16 ILE 8 H -0.11 0.29 -0.03 -0.55 8.25 7.85 1f0dA16 ILE 8 HA -0.08 0.02 0.43 -0.75 4.18 3.81 1f0dA16 ILE 8 HB -0.31 0.14 0.13 -0.04 1.89 1.81 1f0dA16 ILE 8 HG12 -0.12 -0.01 -0.01 -0.04 1.49 1.31 1f0dA16 ILE 8 HG13 -0.18 0.07 0.02 -0.04 1.21 1.07 1f0dA16 ILE 8 HG23 -0.16 -0.02 0.06 -0.04 0.93 0.76 1f0dA16 ILE 8 HD13 -0.75 -0.00 0.01 -0.04 0.88 0.10 1f0dA16 GLY 9 H -0.16 0.16 -0.61 -0.55 8.43 7.28 1f0dA16 GLY 9 HA2 0.19 0.06 0.55 -0.51 4.01 4.30 1f0dA16 GLY 9 HA3 -0.47 0.08 0.29 -0.51 4.01 3.40 1f0dA16 ILE 10 H -0.02 0.19 -0.17 -0.55 8.25 7.70 1f0dA16 ILE 10 HA -0.20 0.14 0.61 -0.75 4.18 3.98 1f0dA16 ILE 10 HB -0.22 0.15 -0.30 -0.04 1.89 1.49 1f0dA16 ILE 10 HG12 -0.03 -0.03 -0.15 -0.04 1.49 1.23 1f0dA16 ILE 10 HG13 -0.07 -0.01 0.08 -0.04 1.21 1.17 1f0dA16 ILE 10 HG23 -0.06 -0.01 0.00 -0.04 0.93 0.82 1f0dA16 ILE 10 HD13 -0.07 0.01 -0.00 -0.04 0.88 0.78 1f0dA16 GLY 11 H 0.01 0.23 0.19 -0.55 8.43 8.32 1f0dA16 GLY 11 HA2 0.05 0.18 0.61 -0.51 4.01 4.34 1f0dA16 GLY 11 HA3 0.03 0.11 0.40 -0.51 4.01 4.04 1f0dA16 LYS 12 H 0.13 0.16 0.13 -0.55 8.42 8.29 1f0dA16 LYS 12 HA 0.14 0.17 0.56 -0.75 4.32 4.43 1f0dA16 LYS 12 HB2 0.19 0.06 0.10 -0.04 1.87 2.18 1f0dA16 LYS 12 HB3 0.13 0.05 0.10 -0.04 1.79 2.02 1f0dA16 LYS 12 HG2 0.03 -0.10 -0.03 -0.04 1.46 1.32 1f0dA16 LYS 12 HG3 0.03 0.07 0.09 -0.04 1.46 1.60 1f0dA16 LYS 12 HD2 -0.09 0.01 0.03 -0.04 1.69 1.61 1f0dA16 LYS 12 HD3 -0.05 0.02 0.00 -0.04 1.68 1.60 1f0dA16 LYS 12 HE2 -0.02 0.00 0.01 -0.04 2.99 2.94 1f0dA16 LYS 12 HE3 0.02 0.00 0.01 -0.04 2.99 2.98 1f0dA16 PHE 13 H 0.37 0.01 -0.74 -0.55 8.34 7.43 1f0dA16 PHE 13 HA 0.03 0.14 0.44 -0.75 4.62 4.48 1f0dA16 PHE 13 HB2 0.02 -0.05 -0.11 -0.04 3.15 2.97 1f0dA16 PHE 13 HB3 0.02 0.07 -0.09 -0.04 3.06 3.02 1f0dA16 PHE 13 HD2 0.01 -0.10 -0.13 -0.04 7.28 7.03 1f0dA16 PHE 13 HE2 0.00 0.00 -0.02 -0.04 7.38 7.32 1f0dA16 PHE 13 HZ 0.00 0.01 -0.01 -0.04 7.32 7.29 1f0dA16 LEU 14 H 0.18 0.33 -0.25 -0.55 8.37 8.09 1f0dA16 LEU 14 HA 0.08 0.08 0.49 -0.75 4.35 4.23 1f0dA16 LEU 14 HB2 0.09 0.14 0.17 -0.04 1.64 2.00 1f0dA16 LEU 14 HB3 0.06 0.04 -0.01 -0.04 1.64 1.69 1f0dA16 LEU 14 HG 0.05 0.01 0.05 -0.04 1.64 1.70 1f0dA16 LEU 14 HD13 0.09 -0.03 -0.07 -0.04 0.93 0.88 1f0dA16 LEU 14 HD23 0.04 0.02 0.04 -0.04 0.89 0.94 1f0dA16 HIS 15 H 0.16 0.10 -0.63 -0.55 8.41 7.49 1f0dA16 HIS 15 HA -0.04 0.10 0.39 -0.75 4.63 4.33 1f0dA16 HIS 15 HB2 -0.02 0.01 0.08 -0.04 3.26 3.30 1f0dA16 HIS 15 HB3 -0.00 -0.02 0.12 -0.04 3.20 3.25 1f0dA16 HIS 15 HD2 -0.05 0.06 -0.01 -0.04 6.97 6.93 1f0dA16 HIS 15 HE1 -0.08 0.01 -0.02 -0.04 7.75 7.61 1f0dA16 SER 16 H -0.10 0.17 -0.72 -0.55 8.46 7.27 1f0dA16 SER 16 HA -0.56 0.10 0.52 -0.75 4.49 3.80 1f0dA16 SER 16 HB2 -0.18 0.07 0.20 -0.04 3.95 4.00 1f0dA16 SER 16 HB3 -0.05 0.03 0.07 -0.04 3.93 3.94 1f0dA16 ALA 17 H -0.02 0.38 -0.02 -0.55 8.40 8.19 1f0dA16 ALA 17 HA 0.30 0.04 0.43 -0.75 4.34 4.35 1f0dA16 ALA 17 HB3 0.07 0.02 0.11 -0.04 1.41 1.57 1f0dA16 LYS 18 H -0.12 0.21 -0.73 -0.55 8.42 7.22 1f0dA16 LYS 18 HA -0.04 0.06 0.47 -0.75 4.32 4.05 1f0dA16 LYS 18 HB2 -0.06 0.03 0.18 -0.04 1.87 1.98 1f0dA16 LYS 18 HB3 -0.04 -0.03 -0.00 -0.04 1.79 1.67 1f0dA16 LYS 18 HG2 -0.00 -0.04 0.02 -0.04 1.46 1.40 1f0dA16 LYS 18 HG3 0.00 -0.04 -0.03 -0.04 1.46 1.35 1f0dA16 LYS 18 HD2 0.04 -0.00 -0.41 -0.04 1.69 1.27 1f0dA16 LYS 18 HD3 0.03 -0.04 -0.06 -0.04 1.68 1.57 1f0dA16 LYS 18 HE2 0.02 -0.00 -0.03 -0.04 2.99 2.93 1f0dA16 LYS 18 HE3 0.03 -0.03 -0.05 -0.04 2.99 2.90 1f0dA16 LYS 19 H -0.47 0.21 -0.60 -0.55 8.42 7.01 1f0dA16 LYS 19 HA -0.30 0.03 0.51 -0.75 4.32 3.81 1f0dA16 LYS 19 HB2 -0.57 -0.01 0.14 -0.04 1.87 1.39 1f0dA16 LYS 19 HB3 -1.22 0.24 0.20 -0.04 1.79 0.98 1f0dA16 LYS 19 HG2 -0.52 -0.08 0.02 -0.04 1.46 0.84 1f0dA16 LYS 19 HG3 -1.01 -0.01 -0.21 -0.04 1.46 0.18 1f0dA16 LYS 19 HD2 -0.18 -0.03 0.12 -0.04 1.69 1.56 1f0dA16 LYS 19 HD3 -0.24 0.05 0.16 -0.04 1.68 1.60 1f0dA16 LYS 19 HE2 -0.12 -0.04 0.02 -0.04 2.99 2.81 1f0dA16 LYS 19 HE3 -0.08 -0.03 0.03 -0.04 2.99 2.87 1f0dA16 PHE 20 H -0.36 0.13 -0.57 -0.55 8.34 6.99 1f0dA16 PHE 20 HA -0.03 0.16 0.59 -0.75 4.62 4.58 1f0dA16 PHE 20 HB2 -0.04 0.07 0.08 -0.04 3.15 3.23 1f0dA16 PHE 20 HB3 -0.03 -0.05 0.04 -0.04 3.06 2.98 1f0dA16 PHE 20 HD2 -0.05 -0.02 -0.09 -0.04 7.28 7.07 1f0dA16 PHE 20 HE2 -0.08 -0.08 -0.11 -0.04 7.38 7.07 1f0dA16 PHE 20 HZ -0.09 -0.05 -0.03 -0.04 7.32 7.10