============================================================================= 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 13.433 -2.545 0.627 -99.200 -91.000 TRP6 2 1.020 15.705 -3.176 1.062 -99.200 -91.000 PHE 5 1.000 6.621 5.462 -4.788 -99.200 -91.000 PHE 13 1.000 -5.031 -3.210 -5.783 -99.200 -91.000 HIS 15 0.900 -5.277 2.709 2.487 -99.200 -91.000 PHE 20 1.000 -13.410 -0.086 -4.405 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f0dA17 LYS 1 HA 0.11 -0.00 0.22 -0.75 4.32 3.89 1f0dA17 LYS 1 HB2 0.05 0.01 0.08 -0.04 1.87 1.96 1f0dA17 LYS 1 HB3 0.12 -0.08 0.02 -0.04 1.79 1.81 1f0dA17 LYS 1 HG2 0.11 0.01 0.02 -0.04 1.46 1.56 1f0dA17 LYS 1 HG3 0.05 0.02 0.03 -0.04 1.46 1.52 1f0dA17 LYS 1 HD2 0.03 0.02 -0.01 -0.04 1.69 1.69 1f0dA17 LYS 1 HD3 0.06 -0.04 -0.03 -0.04 1.68 1.62 1f0dA17 LYS 1 HE2 -0.01 -0.04 -0.08 -0.04 2.99 2.82 1f0dA17 LYS 1 HE3 0.02 0.01 -0.05 -0.04 2.99 2.94 1f0dA17 TRP 2 H 0.14 0.27 0.20 -0.55 7.97 8.03 1f0dA17 TRP 2 HA -0.02 0.15 0.47 -0.75 4.62 4.46 1f0dA17 TRP 2 HB2 -0.01 0.16 -0.51 -0.04 3.23 2.84 1f0dA17 TRP 2 HB3 0.00 -0.12 -0.07 -0.04 3.23 2.99 1f0dA17 TRP 2 HD1 0.01 -0.03 -0.05 -0.04 7.22 7.10 1f0dA17 TRP 2 HE1 0.00 0.03 0.01 -0.04 10.20 10.20 1f0dA17 TRP 2 HE3 -0.01 0.35 0.20 -0.04 7.59 8.09 1f0dA17 TRP 2 HZ2 -0.00 -0.00 0.02 -0.04 7.44 7.41 1f0dA17 TRP 2 HZ3 -0.01 0.01 0.04 -0.04 7.13 7.13 1f0dA17 TRP 2 HH2 -0.00 -0.00 0.02 -0.04 7.19 7.16 1f0dA17 LYS 3 H -0.36 0.24 0.10 -0.55 8.42 7.84 1f0dA17 LYS 3 HA -0.00 0.16 0.60 -0.75 4.32 4.32 1f0dA17 LYS 3 HB2 -0.01 -0.00 0.21 -0.04 1.87 2.02 1f0dA17 LYS 3 HB3 -0.21 0.07 0.12 -0.04 1.79 1.74 1f0dA17 LYS 3 HG2 0.04 0.02 0.06 -0.04 1.46 1.54 1f0dA17 LYS 3 HG3 0.21 -0.02 -0.12 -0.04 1.46 1.48 1f0dA17 LYS 3 HD2 0.07 -0.01 0.02 -0.04 1.69 1.73 1f0dA17 LYS 3 HD3 -0.03 0.03 0.05 -0.04 1.68 1.68 1f0dA17 LYS 3 HE2 0.30 0.00 -0.01 -0.04 2.99 3.24 1f0dA17 LYS 3 HE3 0.09 0.03 0.00 -0.04 2.99 3.08 1f0dA17 LEU 4 H 0.22 0.37 -0.80 -0.55 8.37 7.60 1f0dA17 LEU 4 HA 0.18 0.10 0.34 -0.75 4.35 4.22 1f0dA17 LEU 4 HB2 0.16 0.06 0.03 -0.04 1.64 1.85 1f0dA17 LEU 4 HB3 0.18 0.06 0.06 -0.04 1.64 1.90 1f0dA17 LEU 4 HG 0.33 -0.00 -0.45 -0.04 1.64 1.47 1f0dA17 LEU 4 HD13 0.12 -0.01 -0.02 -0.04 0.93 0.97 1f0dA17 LEU 4 HD23 0.14 0.02 -0.03 -0.04 0.89 0.98 1f0dA17 PHE 5 H 0.29 0.20 -0.25 -0.55 8.34 8.03 1f0dA17 PHE 5 HA 0.03 0.08 0.41 -0.75 4.62 4.39 1f0dA17 PHE 5 HB2 0.02 0.02 0.11 -0.04 3.15 3.26 1f0dA17 PHE 5 HB3 0.01 0.05 -0.03 -0.04 3.06 3.04 1f0dA17 PHE 5 HD2 0.02 -0.04 -0.03 -0.04 7.28 7.19 1f0dA17 PHE 5 HE2 0.02 0.03 -0.00 -0.04 7.38 7.38 1f0dA17 PHE 5 HZ 0.02 0.03 0.01 -0.04 7.32 7.33 1f0dA17 LYS 6 H 0.16 0.33 -0.47 -0.55 8.42 7.89 1f0dA17 LYS 6 HA 0.02 0.05 0.44 -0.75 4.32 4.08 1f0dA17 LYS 6 HB2 0.07 0.07 0.20 -0.04 1.87 2.16 1f0dA17 LYS 6 HB3 0.04 0.02 0.01 -0.04 1.79 1.83 1f0dA17 LYS 6 HG2 -0.00 -0.01 0.12 -0.04 1.46 1.53 1f0dA17 LYS 6 HG3 0.02 -0.02 0.05 -0.04 1.46 1.48 1f0dA17 LYS 6 HD2 0.01 0.00 0.04 -0.04 1.69 1.70 1f0dA17 LYS 6 HD3 -0.00 0.00 0.04 -0.04 1.68 1.67 1f0dA17 LYS 6 HE2 -0.01 0.01 0.02 -0.04 2.99 2.97 1f0dA17 LYS 6 HE3 -0.01 -0.00 0.03 -0.04 2.99 2.96 1f0dA17 LYS 7 H 0.08 0.51 -0.64 -0.55 8.42 7.81 1f0dA17 LYS 7 HA -0.00 0.13 0.68 -0.75 4.32 4.37 1f0dA17 LYS 7 HB2 0.08 -0.00 0.13 -0.04 1.87 2.04 1f0dA17 LYS 7 HB3 0.05 0.04 0.06 -0.04 1.79 1.90 1f0dA17 LYS 7 HG2 0.01 -0.01 0.11 -0.04 1.46 1.54 1f0dA17 LYS 7 HG3 0.04 0.01 0.03 -0.04 1.46 1.50 1f0dA17 LYS 7 HD2 0.03 0.03 0.02 -0.04 1.69 1.73 1f0dA17 LYS 7 HD3 0.00 -0.09 0.13 -0.04 1.68 1.68 1f0dA17 LYS 7 HE2 0.01 0.01 0.03 -0.04 2.99 2.99 1f0dA17 LYS 7 HE3 0.02 0.01 0.02 -0.04 2.99 2.99 1f0dA17 ILE 8 H -0.02 0.46 -0.21 -0.55 8.25 7.93 1f0dA17 ILE 8 HA -0.03 0.07 0.67 -0.75 4.18 4.14 1f0dA17 ILE 8 HB -0.18 0.09 0.14 -0.04 1.89 1.90 1f0dA17 ILE 8 HG12 -0.01 0.00 -0.03 -0.04 1.49 1.41 1f0dA17 ILE 8 HG13 -0.05 0.05 0.30 -0.04 1.21 1.47 1f0dA17 ILE 8 HG23 -0.10 -0.00 0.04 -0.04 0.93 0.82 1f0dA17 ILE 8 HD13 -0.46 -0.00 0.02 -0.04 0.88 0.40 1f0dA17 GLY 9 H -0.08 0.31 -0.02 -0.55 8.43 8.08 1f0dA17 GLY 9 HA2 -0.05 0.09 0.34 -0.51 4.01 3.88 1f0dA17 GLY 9 HA3 -0.16 0.08 0.29 -0.51 4.01 3.71 1f0dA17 ILE 10 H -0.12 -0.07 -0.96 -0.55 8.25 6.56 1f0dA17 ILE 10 HA -0.33 0.21 0.85 -0.75 4.18 4.16 1f0dA17 ILE 10 HB -0.21 0.04 -0.09 -0.04 1.89 1.59 1f0dA17 ILE 10 HG12 -0.05 0.01 -0.05 -0.04 1.49 1.36 1f0dA17 ILE 10 HG13 -0.03 -0.04 -0.01 -0.04 1.21 1.09 1f0dA17 ILE 10 HG23 -0.06 -0.00 -0.00 -0.04 0.93 0.82 1f0dA17 ILE 10 HD13 -0.11 0.01 -0.00 -0.04 0.88 0.74 1f0dA17 GLY 11 H -0.05 0.33 -0.03 -0.55 8.43 8.13 1f0dA17 GLY 11 HA2 -0.07 0.04 0.52 -0.51 4.01 3.99 1f0dA17 GLY 11 HA3 -0.05 0.16 0.49 -0.51 4.01 4.10 1f0dA17 LYS 12 H -0.02 0.44 0.02 -0.55 8.42 8.31 1f0dA17 LYS 12 HA -0.11 0.07 0.53 -0.75 4.32 4.06 1f0dA17 LYS 12 HB2 0.05 -0.09 0.14 -0.04 1.87 1.93 1f0dA17 LYS 12 HB3 0.08 0.22 0.03 -0.04 1.79 2.08 1f0dA17 LYS 12 HG2 0.11 -0.02 -0.02 -0.04 1.46 1.48 1f0dA17 LYS 12 HG3 0.20 -0.01 0.07 -0.04 1.46 1.67 1f0dA17 LYS 12 HD2 0.04 -0.02 -0.01 -0.04 1.69 1.65 1f0dA17 LYS 12 HD3 0.04 0.02 -0.07 -0.04 1.68 1.63 1f0dA17 LYS 12 HE2 0.03 0.00 -0.04 -0.04 2.99 2.94 1f0dA17 LYS 12 HE3 0.06 0.00 -0.05 -0.04 2.99 2.96 1f0dA17 PHE 13 H 0.15 0.10 -0.91 -0.55 8.34 7.12 1f0dA17 PHE 13 HA -0.03 0.06 0.35 -0.75 4.62 4.25 1f0dA17 PHE 13 HB2 -0.05 -0.06 0.14 -0.04 3.15 3.14 1f0dA17 PHE 13 HB3 -0.04 -0.01 0.00 -0.04 3.06 2.97 1f0dA17 PHE 13 HD2 -0.00 -0.08 -0.01 -0.04 7.28 7.15 1f0dA17 PHE 13 HE2 0.02 -0.05 0.03 -0.04 7.38 7.34 1f0dA17 PHE 13 HZ 0.02 -0.04 0.03 -0.04 7.32 7.29 1f0dA17 LEU 14 H -0.08 0.39 -0.41 -0.55 8.37 7.73 1f0dA17 LEU 14 HA -0.06 0.06 0.48 -0.75 4.35 4.08 1f0dA17 LEU 14 HB2 -0.26 0.23 0.16 -0.04 1.64 1.73 1f0dA17 LEU 14 HB3 -0.10 -0.00 0.03 -0.04 1.64 1.52 1f0dA17 LEU 14 HG -0.03 -0.01 0.04 -0.04 1.64 1.60 1f0dA17 LEU 14 HD13 0.04 -0.03 -0.09 -0.04 0.93 0.81 1f0dA17 LEU 14 HD23 -0.05 0.02 0.07 -0.04 0.89 0.89 1f0dA17 HIS 15 H -0.32 0.23 -0.40 -0.55 8.41 7.38 1f0dA17 HIS 15 HA -0.10 0.06 0.41 -0.75 4.63 4.26 1f0dA17 HIS 15 HB2 -0.04 0.25 0.14 -0.04 3.26 3.58 1f0dA17 HIS 15 HB3 -0.06 -0.02 0.08 -0.04 3.20 3.16 1f0dA17 HIS 15 HD2 -0.04 0.01 -0.13 -0.04 6.97 6.76 1f0dA17 HIS 15 HE1 -0.00 -0.04 -0.03 -0.04 7.75 7.63 1f0dA17 SER 16 H -0.12 0.20 -0.73 -0.55 8.46 7.26 1f0dA17 SER 16 HA -0.46 0.09 0.55 -0.75 4.49 3.92 1f0dA17 SER 16 HB2 -0.17 0.04 0.17 -0.04 3.95 3.95 1f0dA17 SER 16 HB3 -0.26 0.05 0.06 -0.04 3.93 3.75 1f0dA17 ALA 17 H -0.24 0.45 -0.00 -0.55 8.40 8.06 1f0dA17 ALA 17 HA -0.14 0.03 0.47 -0.75 4.34 3.95 1f0dA17 ALA 17 HB3 -0.05 0.00 0.13 -0.04 1.41 1.45 1f0dA17 LYS 18 H -0.24 0.30 -0.53 -0.55 8.42 7.40 1f0dA17 LYS 18 HA -0.08 0.06 0.50 -0.75 4.32 4.04 1f0dA17 LYS 18 HB2 -0.06 0.05 0.11 -0.04 1.87 1.92 1f0dA17 LYS 18 HB3 -0.05 -0.05 0.04 -0.04 1.79 1.69 1f0dA17 LYS 18 HG2 -0.01 -0.05 0.00 -0.04 1.46 1.36 1f0dA17 LYS 18 HG3 -0.03 0.08 0.01 -0.04 1.46 1.48 1f0dA17 LYS 18 HD2 0.11 -0.09 -0.27 -0.04 1.69 1.40 1f0dA17 LYS 18 HD3 0.13 -0.03 -0.06 -0.04 1.68 1.68 1f0dA17 LYS 18 HE2 0.02 0.01 -0.01 -0.04 2.99 2.96 1f0dA17 LYS 18 HE3 0.04 -0.03 -0.04 -0.04 2.99 2.92 1f0dA17 LYS 19 H -0.57 0.14 -0.63 -0.55 8.42 6.80 1f0dA17 LYS 19 HA -0.12 0.05 0.54 -0.75 4.32 4.04 1f0dA17 LYS 19 HB2 -0.25 0.04 0.14 -0.04 1.87 1.76 1f0dA17 LYS 19 HB3 -1.02 0.16 0.16 -0.04 1.79 1.05 1f0dA17 LYS 19 HG2 0.30 -0.03 -0.07 -0.04 1.46 1.62 1f0dA17 LYS 19 HG3 0.03 -0.01 0.14 -0.04 1.46 1.58 1f0dA17 LYS 19 HD2 0.10 -0.06 0.02 -0.04 1.69 1.71 1f0dA17 LYS 19 HD3 -0.01 -0.02 0.03 -0.04 1.68 1.64 1f0dA17 LYS 19 HE2 -0.06 0.03 0.00 -0.04 2.99 2.92 1f0dA17 LYS 19 HE3 -0.02 0.05 0.04 -0.04 2.99 3.02 1f0dA17 PHE 20 H -0.46 0.12 -0.60 -0.55 8.34 6.85 1f0dA17 PHE 20 HA -0.02 0.16 0.62 -0.75 4.62 4.63 1f0dA17 PHE 20 HB2 -0.03 0.05 0.09 -0.04 3.15 3.22 1f0dA17 PHE 20 HB3 -0.03 -0.06 0.04 -0.04 3.06 2.98 1f0dA17 PHE 20 HD2 -0.06 0.05 -0.40 -0.04 7.28 6.84 1f0dA17 PHE 20 HE2 -0.11 -0.07 -0.12 -0.04 7.38 7.04 1f0dA17 PHE 20 HZ -0.09 -0.08 -0.01 -0.04 7.32 7.10