============================================================================= 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 9.686 6.802 -2.220 -99.200 -91.000 TRP6 2 1.020 9.309 7.954 -4.289 -99.200 -91.000 PHE 5 1.000 2.792 2.644 2.732 -99.200 -91.000 PHE 13 1.000 -0.478 0.352 -1.007 -99.200 -91.000 HIS 15 0.900 -8.004 -5.550 1.397 -99.200 -91.000 PHE 20 1.000 -7.817 6.117 0.148 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f0dA15 LYS 1 HA -0.30 0.01 0.14 -0.75 4.32 3.42 1f0dA15 LYS 1 HB2 -0.62 -0.01 0.05 -0.04 1.87 1.25 1f0dA15 LYS 1 HB3 -1.87 -0.01 0.02 -0.04 1.79 -0.10 1f0dA15 LYS 1 HG2 -0.56 0.01 0.07 -0.04 1.46 0.93 1f0dA15 LYS 1 HG3 -0.34 0.00 0.07 -0.04 1.46 1.15 1f0dA15 LYS 1 HD2 -0.30 -0.01 0.02 -0.04 1.69 1.36 1f0dA15 LYS 1 HD3 -0.23 0.02 0.02 -0.04 1.68 1.45 1f0dA15 LYS 1 HE2 -0.17 0.02 0.01 -0.04 2.99 2.81 1f0dA15 LYS 1 HE3 -0.20 -0.03 0.02 -0.04 2.99 2.74 1f0dA15 TRP 2 H -0.05 0.10 0.09 -0.55 7.97 7.56 1f0dA15 TRP 2 HA 0.04 0.29 0.85 -0.75 4.62 5.04 1f0dA15 TRP 2 HB2 0.03 -0.11 0.11 -0.04 3.23 3.22 1f0dA15 TRP 2 HB3 0.02 -0.07 0.20 -0.04 3.23 3.34 1f0dA15 TRP 2 HD1 0.03 -0.03 -0.02 -0.04 7.22 7.16 1f0dA15 TRP 2 HE1 0.03 0.01 -0.04 -0.04 10.20 10.16 1f0dA15 TRP 2 HE3 0.03 -0.05 0.17 -0.04 7.59 7.69 1f0dA15 TRP 2 HZ2 0.02 -0.01 -0.02 -0.04 7.44 7.38 1f0dA15 TRP 2 HZ3 0.02 -0.03 0.04 -0.04 7.13 7.11 1f0dA15 TRP 2 HH2 0.02 -0.02 -0.00 -0.04 7.19 7.15 1f0dA15 LYS 3 H 0.30 0.21 0.14 -0.55 8.42 8.52 1f0dA15 LYS 3 HA 0.09 0.12 0.38 -0.75 4.32 4.16 1f0dA15 LYS 3 HB2 0.05 0.06 0.10 -0.04 1.87 2.04 1f0dA15 LYS 3 HB3 0.09 0.03 0.13 -0.04 1.79 2.00 1f0dA15 LYS 3 HG2 0.11 -0.14 0.03 -0.04 1.46 1.42 1f0dA15 LYS 3 HG3 0.05 0.04 -0.28 -0.04 1.46 1.23 1f0dA15 LYS 3 HD2 0.01 0.03 -0.03 -0.04 1.69 1.66 1f0dA15 LYS 3 HD3 0.02 0.03 0.01 -0.04 1.68 1.71 1f0dA15 LYS 3 HE2 0.01 -0.01 0.05 -0.04 2.99 3.00 1f0dA15 LYS 3 HE3 0.00 -0.02 0.02 -0.04 2.99 2.95 1f0dA15 LEU 4 H 0.18 -0.01 -0.57 -0.55 8.37 7.43 1f0dA15 LEU 4 HA -0.01 0.14 0.37 -0.75 4.35 4.10 1f0dA15 LEU 4 HB2 0.04 0.06 0.08 -0.04 1.64 1.78 1f0dA15 LEU 4 HB3 0.05 -0.08 0.15 -0.04 1.64 1.71 1f0dA15 LEU 4 HG -0.30 0.01 -0.27 -0.04 1.64 1.04 1f0dA15 LEU 4 HD13 -0.09 0.02 -0.03 -0.04 0.93 0.79 1f0dA15 LEU 4 HD23 -0.30 0.02 0.01 -0.04 0.89 0.59 1f0dA15 PHE 5 H 0.06 0.18 0.04 -0.55 8.34 8.07 1f0dA15 PHE 5 HA -0.03 -0.00 0.38 -0.75 4.62 4.21 1f0dA15 PHE 5 HB2 0.00 0.04 0.12 -0.04 3.15 3.28 1f0dA15 PHE 5 HB3 -0.11 0.06 -0.06 -0.04 3.06 2.91 1f0dA15 PHE 5 HD2 0.15 -0.01 0.06 -0.04 7.28 7.44 1f0dA15 PHE 5 HE2 0.10 0.03 -0.01 -0.04 7.38 7.46 1f0dA15 PHE 5 HZ 0.06 0.03 -0.01 -0.04 7.32 7.36 1f0dA15 LYS 6 H 0.02 0.14 -0.94 -0.55 8.42 7.09 1f0dA15 LYS 6 HA -0.26 0.02 0.34 -0.75 4.32 3.67 1f0dA15 LYS 6 HB2 0.01 -0.02 0.00 -0.04 1.87 1.83 1f0dA15 LYS 6 HB3 -0.02 0.03 -0.00 -0.04 1.79 1.75 1f0dA15 LYS 6 HG2 -0.08 -0.02 0.04 -0.04 1.46 1.36 1f0dA15 LYS 6 HG3 -0.00 0.06 -0.06 -0.04 1.46 1.42 1f0dA15 LYS 6 HD2 0.04 0.00 -0.06 -0.04 1.69 1.63 1f0dA15 LYS 6 HD3 0.02 -0.01 -0.01 -0.04 1.68 1.64 1f0dA15 LYS 6 HE2 0.01 -0.01 0.00 -0.04 2.99 2.96 1f0dA15 LYS 6 HE3 -0.02 -0.01 0.04 -0.04 2.99 2.96 1f0dA15 LYS 7 H -0.05 0.56 -0.47 -0.55 8.42 7.90 1f0dA15 LYS 7 HA -0.04 0.11 0.79 -0.75 4.32 4.43 1f0dA15 LYS 7 HB2 -0.02 0.06 0.04 -0.04 1.87 1.91 1f0dA15 LYS 7 HB3 -0.01 -0.05 0.14 -0.04 1.79 1.82 1f0dA15 LYS 7 HG2 -0.02 0.13 -0.34 -0.04 1.46 1.19 1f0dA15 LYS 7 HG3 -0.01 0.17 -0.29 -0.04 1.46 1.28 1f0dA15 LYS 7 HD2 -0.00 -0.00 -0.01 -0.04 1.69 1.64 1f0dA15 LYS 7 HD3 -0.01 -0.04 -0.00 -0.04 1.68 1.60 1f0dA15 LYS 7 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 1f0dA15 LYS 7 HE3 0.01 -0.05 -0.00 -0.04 2.99 2.90 1f0dA15 ILE 8 H -0.03 0.14 0.04 -0.55 8.25 7.85 1f0dA15 ILE 8 HA -0.01 0.16 0.63 -0.75 4.18 4.20 1f0dA15 ILE 8 HB 0.06 -0.07 0.15 -0.04 1.89 1.99 1f0dA15 ILE 8 HG12 -0.09 0.25 -0.22 -0.04 1.49 1.39 1f0dA15 ILE 8 HG13 -0.27 -0.07 -0.19 -0.04 1.21 0.65 1f0dA15 ILE 8 HG23 0.01 0.01 -0.06 -0.04 0.93 0.85 1f0dA15 ILE 8 HD13 -0.06 0.02 -0.04 -0.04 0.88 0.76 1f0dA15 GLY 9 H 0.06 0.24 0.06 -0.55 8.43 8.25 1f0dA15 GLY 9 HA2 0.09 0.19 0.60 -0.51 4.01 4.38 1f0dA15 GLY 9 HA3 0.20 0.08 0.30 -0.51 4.01 4.08 1f0dA15 ILE 10 H -0.04 0.23 -0.12 -0.55 8.25 7.77 1f0dA15 ILE 10 HA -0.23 0.09 0.34 -0.75 4.18 3.63 1f0dA15 ILE 10 HB -0.15 0.21 0.01 -0.04 1.89 1.92 1f0dA15 ILE 10 HG12 0.02 -0.02 -0.23 -0.04 1.49 1.21 1f0dA15 ILE 10 HG13 -0.03 -0.03 0.06 -0.04 1.21 1.16 1f0dA15 ILE 10 HG23 -0.00 -0.01 -0.05 -0.04 0.93 0.83 1f0dA15 ILE 10 HD13 -0.03 0.05 0.05 -0.04 0.88 0.90 1f0dA15 GLY 11 H 0.07 0.07 -0.55 -0.55 8.43 7.47 1f0dA15 GLY 11 HA2 0.12 0.14 0.51 -0.51 4.01 4.27 1f0dA15 GLY 11 HA3 0.10 0.07 0.26 -0.51 4.01 3.93 1f0dA15 LYS 12 H 0.15 0.06 -0.16 -0.55 8.42 7.92 1f0dA15 LYS 12 HA 0.09 0.08 0.53 -0.75 4.32 4.26 1f0dA15 LYS 12 HB2 0.13 -0.03 0.20 -0.04 1.87 2.13 1f0dA15 LYS 12 HB3 0.08 0.00 0.08 -0.04 1.79 1.91 1f0dA15 LYS 12 HG2 -0.18 0.02 0.05 -0.04 1.46 1.31 1f0dA15 LYS 12 HG3 -0.06 -0.04 -0.02 -0.04 1.46 1.30 1f0dA15 LYS 12 HD2 0.04 0.01 0.04 -0.04 1.69 1.74 1f0dA15 LYS 12 HD3 -0.03 0.02 0.02 -0.04 1.68 1.65 1f0dA15 LYS 12 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.95 1f0dA15 LYS 12 HE3 0.04 -0.04 0.09 -0.04 2.99 3.04 1f0dA15 PHE 13 H 0.36 0.31 -0.65 -0.55 8.34 7.81 1f0dA15 PHE 13 HA 0.05 0.03 0.40 -0.75 4.62 4.35 1f0dA15 PHE 13 HB2 0.07 -0.00 0.18 -0.04 3.15 3.36 1f0dA15 PHE 13 HB3 0.04 0.04 -0.03 -0.04 3.06 3.06 1f0dA15 PHE 13 HD2 0.03 0.02 -0.15 -0.04 7.28 7.14 1f0dA15 PHE 13 HE2 -0.14 -0.01 -0.06 -0.04 7.38 7.13 1f0dA15 PHE 13 HZ -0.48 -0.01 -0.05 -0.04 7.32 6.73 1f0dA15 LEU 14 H 0.24 0.37 -0.33 -0.55 8.37 8.10 1f0dA15 LEU 14 HA 0.02 0.08 0.49 -0.75 4.35 4.18 1f0dA15 LEU 14 HB2 0.01 0.20 0.17 -0.04 1.64 1.98 1f0dA15 LEU 14 HB3 -0.17 0.01 0.02 -0.04 1.64 1.46 1f0dA15 LEU 14 HG -0.01 -0.00 0.05 -0.04 1.64 1.63 1f0dA15 LEU 14 HD13 0.10 -0.03 -0.10 -0.04 0.93 0.85 1f0dA15 LEU 14 HD23 0.04 0.02 0.06 -0.04 0.89 0.97 1f0dA15 HIS 15 H 0.27 0.23 -0.49 -0.55 8.41 7.87 1f0dA15 HIS 15 HA -0.05 0.10 0.49 -0.75 4.63 4.42 1f0dA15 HIS 15 HB2 -0.02 0.19 0.10 -0.04 3.26 3.49 1f0dA15 HIS 15 HB3 -0.04 -0.01 0.09 -0.04 3.20 3.20 1f0dA15 HIS 15 HD2 -0.01 0.00 0.01 -0.04 6.97 6.93 1f0dA15 HIS 15 HE1 0.03 0.01 -0.02 -0.04 7.75 7.73 1f0dA15 SER 16 H 0.01 0.20 -0.60 -0.55 8.46 7.53 1f0dA15 SER 16 HA -0.21 0.08 0.55 -0.75 4.49 4.15 1f0dA15 SER 16 HB2 -0.17 0.04 0.18 -0.04 3.95 3.96 1f0dA15 SER 16 HB3 -0.17 0.08 0.07 -0.04 3.93 3.86 1f0dA15 ALA 17 H -0.06 0.36 -0.11 -0.55 8.40 8.05 1f0dA15 ALA 17 HA 0.12 0.05 0.38 -0.75 4.34 4.14 1f0dA15 ALA 17 HB3 -0.00 0.02 0.10 -0.04 1.41 1.49 1f0dA15 LYS 18 H -0.15 0.11 -0.95 -0.55 8.42 6.87 1f0dA15 LYS 18 HA -0.10 0.05 0.41 -0.75 4.32 3.92 1f0dA15 LYS 18 HB2 -0.12 0.04 0.11 -0.04 1.87 1.86 1f0dA15 LYS 18 HB3 -0.13 0.06 -0.03 -0.04 1.79 1.65 1f0dA15 LYS 18 HG2 -0.07 -0.04 0.01 -0.04 1.46 1.31 1f0dA15 LYS 18 HG3 -0.08 -0.00 0.07 -0.04 1.46 1.41 1f0dA15 LYS 18 HD2 -0.14 0.02 0.00 -0.04 1.69 1.53 1f0dA15 LYS 18 HD3 -0.08 -0.05 -0.00 -0.04 1.68 1.50 1f0dA15 LYS 18 HE2 -0.08 -0.05 -0.02 -0.04 2.99 2.79 1f0dA15 LYS 18 HE3 -0.07 0.02 -0.03 -0.04 2.99 2.87 1f0dA15 LYS 19 H -0.47 0.31 -0.34 -0.55 8.42 7.36 1f0dA15 LYS 19 HA -0.30 0.04 0.51 -0.75 4.32 3.82 1f0dA15 LYS 19 HB2 -1.81 0.11 0.11 -0.04 1.87 0.25 1f0dA15 LYS 19 HB3 -0.59 -0.08 0.07 -0.04 1.79 1.16 1f0dA15 LYS 19 HG2 -0.37 0.19 0.19 -0.04 1.46 1.42 1f0dA15 LYS 19 HG3 -0.34 -0.08 0.07 -0.04 1.46 1.07 1f0dA15 LYS 19 HD2 -0.19 -0.04 0.02 -0.04 1.69 1.43 1f0dA15 LYS 19 HD3 -0.20 0.02 -0.17 -0.04 1.68 1.29 1f0dA15 LYS 19 HE2 -0.09 0.08 0.01 -0.04 2.99 2.94 1f0dA15 LYS 19 HE3 -0.10 -0.05 -0.00 -0.04 2.99 2.80 1f0dA15 PHE 20 H -0.59 0.27 -0.35 -0.55 8.34 7.12 1f0dA15 PHE 20 HA -0.05 0.17 0.62 -0.75 4.62 4.61 1f0dA15 PHE 20 HB2 -0.07 0.01 0.06 -0.04 3.15 3.10 1f0dA15 PHE 20 HB3 -0.06 -0.03 0.03 -0.04 3.06 2.95 1f0dA15 PHE 20 HD2 -0.10 0.00 -0.19 -0.04 7.28 6.96 1f0dA15 PHE 20 HE2 -0.14 -0.07 -0.07 -0.04 7.38 7.06 1f0dA15 PHE 20 HZ -0.12 -0.04 -0.02 -0.04 7.32 7.10