============================================================================= 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 -14.748 -3.656 0.409 -99.200 -91.000 TRP6 2 1.020 -16.888 -3.050 -0.483 -99.200 -91.000 PHE 5 1.000 -5.857 -4.948 -0.707 -99.200 -91.000 PHE 10 1.000 3.077 5.587 -0.567 -99.200 -91.000 HIS 12 0.900 4.172 -3.949 3.568 -99.200 -91.000 PHE 17 1.000 11.607 1.833 -4.156 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f0fA3 LYS 1 HA -0.62 -0.04 0.17 -0.75 4.32 3.08 1f0fA3 LYS 1 HB2 -0.20 -0.14 0.04 -0.04 1.87 1.52 1f0fA3 LYS 1 HB3 -0.14 0.04 0.05 -0.04 1.79 1.70 1f0fA3 LYS 1 HG2 0.06 0.03 -0.00 -0.04 1.46 1.50 1f0fA3 LYS 1 HG3 -0.02 -0.04 -0.09 -0.04 1.46 1.27 1f0fA3 LYS 1 HD2 -0.04 0.00 0.01 -0.04 1.69 1.62 1f0fA3 LYS 1 HD3 0.02 0.02 0.02 -0.04 1.68 1.70 1f0fA3 LYS 1 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 1f0fA3 LYS 1 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 1f0fA3 TRP 2 H -0.71 0.03 0.08 -0.55 7.97 6.82 1f0fA3 TRP 2 HA -0.00 0.10 0.44 -0.75 4.62 4.40 1f0fA3 TRP 2 HB2 -0.03 -0.05 0.21 -0.04 3.23 3.32 1f0fA3 TRP 2 HB3 -0.02 0.31 -0.12 -0.04 3.23 3.36 1f0fA3 TRP 2 HD1 -0.10 -0.05 -0.00 -0.04 7.22 7.03 1f0fA3 TRP 2 HE1 -0.07 0.00 -0.05 -0.04 10.20 10.04 1f0fA3 TRP 2 HE3 -0.01 0.26 -0.32 -0.04 7.59 7.47 1f0fA3 TRP 2 HZ2 -0.03 -0.00 -0.03 -0.04 7.44 7.34 1f0fA3 TRP 2 HZ3 -0.01 0.07 -0.03 -0.04 7.13 7.12 1f0fA3 TRP 2 HH2 -0.01 0.00 -0.02 -0.04 7.19 7.12 1f0fA3 LYS 3 H -0.19 0.16 0.08 -0.55 8.42 7.91 1f0fA3 LYS 3 HA -0.02 0.23 0.90 -0.75 4.32 4.68 1f0fA3 LYS 3 HB2 -0.32 -0.03 0.14 -0.04 1.87 1.61 1f0fA3 LYS 3 HB3 -0.04 0.02 0.27 -0.04 1.79 2.00 1f0fA3 LYS 3 HG2 -0.11 0.01 0.09 -0.04 1.46 1.41 1f0fA3 LYS 3 HG3 -0.29 0.04 -0.02 -0.04 1.46 1.15 1f0fA3 LYS 3 HD2 -0.03 -0.00 0.06 -0.04 1.69 1.68 1f0fA3 LYS 3 HD3 0.14 -0.00 0.04 -0.04 1.68 1.81 1f0fA3 LYS 3 HE2 -0.04 0.03 0.00 -0.04 2.99 2.93 1f0fA3 LYS 3 HE3 -0.16 0.00 0.01 -0.04 2.99 2.80 1f0fA3 LEU 4 H 0.11 0.30 -0.32 -0.55 8.37 7.92 1f0fA3 LEU 4 HA 0.06 0.16 0.61 -0.75 4.35 4.43 1f0fA3 LEU 4 HB2 0.06 0.04 0.02 -0.04 1.64 1.72 1f0fA3 LEU 4 HB3 0.10 0.07 0.01 -0.04 1.64 1.77 1f0fA3 LEU 4 HG 0.05 -0.09 0.12 -0.04 1.64 1.68 1f0fA3 LEU 4 HD13 0.01 0.01 0.03 -0.04 0.93 0.95 1f0fA3 LEU 4 HD23 0.04 0.03 -0.03 -0.04 0.89 0.89 1f0fA3 PHE 5 H 0.40 0.15 -0.23 -0.55 8.34 8.11 1f0fA3 PHE 5 HA 0.00 0.11 0.41 -0.75 4.62 4.39 1f0fA3 PHE 5 HB2 0.02 0.06 0.10 -0.04 3.15 3.30 1f0fA3 PHE 5 HB3 0.04 0.02 0.11 -0.04 3.06 3.19 1f0fA3 PHE 5 HD2 0.02 -0.10 -0.10 -0.04 7.28 7.06 1f0fA3 PHE 5 HE2 0.01 0.02 -0.04 -0.04 7.38 7.33 1f0fA3 PHE 5 HZ 0.02 0.03 -0.04 -0.04 7.32 7.29 1f0fA3 LYS 6 H 0.21 0.17 -0.73 -0.55 8.42 7.52 1f0fA3 LYS 6 HA -0.56 0.15 0.56 -0.75 4.32 3.72 1f0fA3 LYS 6 HB2 0.07 0.01 0.05 -0.04 1.87 1.95 1f0fA3 LYS 6 HB3 0.02 0.10 0.07 -0.04 1.79 1.94 1f0fA3 LYS 6 HG2 -0.07 -0.05 0.01 -0.04 1.46 1.31 1f0fA3 LYS 6 HG3 -0.06 0.02 0.04 -0.04 1.46 1.41 1f0fA3 LYS 6 HD2 0.01 0.03 0.00 -0.04 1.69 1.69 1f0fA3 LYS 6 HD3 -0.02 -0.00 -0.07 -0.04 1.68 1.55 1f0fA3 LYS 6 HE2 0.00 -0.00 0.00 -0.04 2.99 2.95 1f0fA3 LYS 6 HE3 0.02 0.01 0.01 -0.04 2.99 2.98 1f0fA3 LYS 7 H -0.02 0.30 -0.17 -0.55 8.42 7.97 1f0fA3 LYS 7 HA -0.02 0.10 0.49 -0.75 4.32 4.14 1f0fA3 LYS 7 HB2 -0.01 0.06 0.22 -0.04 1.87 2.10 1f0fA3 LYS 7 HB3 -0.01 0.04 0.00 -0.04 1.79 1.78 1f0fA3 LYS 7 HG2 -0.09 -0.00 0.09 -0.04 1.46 1.42 1f0fA3 LYS 7 HG3 -0.05 0.00 0.05 -0.04 1.46 1.43 1f0fA3 LYS 7 HD2 -0.06 0.01 0.02 -0.04 1.69 1.62 1f0fA3 LYS 7 HD3 -0.03 0.01 0.01 -0.04 1.68 1.63 1f0fA3 LYS 7 HE2 -0.09 -0.04 0.05 -0.04 2.99 2.86 1f0fA3 LYS 7 HE3 -0.23 0.01 0.02 -0.04 2.99 2.76 1f0fA3 ILE 8 H -0.08 0.19 -0.54 -0.55 8.25 7.27 1f0fA3 ILE 8 HA -0.06 0.10 0.48 -0.75 4.18 3.94 1f0fA3 ILE 8 HB -0.14 0.21 0.07 -0.04 1.89 1.98 1f0fA3 ILE 8 HG12 -0.02 0.02 -0.01 -0.04 1.49 1.44 1f0fA3 ILE 8 HG13 -0.01 0.03 -0.00 -0.04 1.21 1.19 1f0fA3 ILE 8 HG23 -0.25 0.00 -0.01 -0.04 0.93 0.63 1f0fA3 ILE 8 HD13 0.03 0.00 -0.01 -0.04 0.88 0.85 1f0fA3 LYS 9 H -0.15 0.27 -0.59 -0.55 8.42 7.40 1f0fA3 LYS 9 HA -0.19 0.11 0.57 -0.75 4.32 4.05 1f0fA3 LYS 9 HB2 -0.24 0.02 0.11 -0.04 1.87 1.72 1f0fA3 LYS 9 HB3 -0.13 0.26 0.17 -0.04 1.79 2.04 1f0fA3 LYS 9 HG2 -0.07 -0.00 0.02 -0.04 1.46 1.36 1f0fA3 LYS 9 HG3 -0.01 -0.00 -0.14 -0.04 1.46 1.27 1f0fA3 LYS 9 HD2 -0.00 -0.05 0.18 -0.04 1.69 1.77 1f0fA3 LYS 9 HD3 -0.05 0.01 0.05 -0.04 1.68 1.65 1f0fA3 LYS 9 HE2 0.00 0.00 0.01 -0.04 2.99 2.97 1f0fA3 LYS 9 HE3 0.02 0.00 0.02 -0.04 2.99 2.99 1f0fA3 PHE 10 H 0.10 0.24 -0.35 -0.55 8.34 7.78 1f0fA3 PHE 10 HA -0.02 0.11 0.55 -0.75 4.62 4.51 1f0fA3 PHE 10 HB2 -0.04 0.00 0.10 -0.04 3.15 3.17 1f0fA3 PHE 10 HB3 -0.05 0.17 0.16 -0.04 3.06 3.30 1f0fA3 PHE 10 HD2 -0.03 0.02 -0.14 -0.04 7.28 7.09 1f0fA3 PHE 10 HE2 -0.04 0.01 -0.04 -0.04 7.38 7.27 1f0fA3 PHE 10 HZ -0.05 0.01 -0.02 -0.04 7.32 7.22 1f0fA3 LEU 11 H 0.08 0.20 -0.37 -0.55 8.37 7.74 1f0fA3 LEU 11 HA -0.04 0.11 0.49 -0.75 4.35 4.16 1f0fA3 LEU 11 HB2 0.03 0.09 0.11 -0.04 1.64 1.83 1f0fA3 LEU 11 HB3 0.08 0.00 0.04 -0.04 1.64 1.72 1f0fA3 LEU 11 HG 0.27 -0.01 -0.02 -0.04 1.64 1.85 1f0fA3 LEU 11 HD13 0.05 -0.02 -0.00 -0.04 0.93 0.92 1f0fA3 LEU 11 HD23 0.10 0.00 0.01 -0.04 0.89 0.96 1f0fA3 HIS 12 H 0.05 0.15 -0.55 -0.55 8.41 7.52 1f0fA3 HIS 12 HA -0.04 0.09 0.59 -0.75 4.63 4.51 1f0fA3 HIS 12 HB2 -0.03 0.08 0.18 -0.04 3.26 3.45 1f0fA3 HIS 12 HB3 -0.02 -0.00 0.02 -0.04 3.20 3.16 1f0fA3 HIS 12 HD2 -0.01 -0.02 -0.23 -0.04 6.97 6.66 1f0fA3 HIS 12 HE1 0.00 -0.03 -0.00 -0.04 7.75 7.68 1f0fA3 SER 13 H -0.05 0.20 -0.30 -0.55 8.46 7.76 1f0fA3 SER 13 HA 0.08 0.11 0.44 -0.75 4.49 4.37 1f0fA3 SER 13 HB2 0.04 -0.04 0.11 -0.04 3.95 4.02 1f0fA3 SER 13 HB3 -0.15 0.05 0.20 -0.04 3.93 3.99 1f0fA3 ALA 14 H -0.25 0.09 -0.65 -0.55 8.40 7.05 1f0fA3 ALA 14 HA -0.41 0.08 0.45 -0.75 4.34 3.71 1f0fA3 ALA 14 HB3 -0.29 0.02 0.04 -0.04 1.41 1.14 1f0fA3 LYS 15 H -0.08 0.10 -0.65 -0.55 8.42 7.24 1f0fA3 LYS 15 HA -0.05 0.04 0.49 -0.75 4.32 4.05 1f0fA3 LYS 15 HB2 -0.04 0.10 0.19 -0.04 1.87 2.08 1f0fA3 LYS 15 HB3 -0.07 -0.12 0.28 -0.04 1.79 1.84 1f0fA3 LYS 15 HG2 -0.06 -0.05 0.01 -0.04 1.46 1.32 1f0fA3 LYS 15 HG3 -0.04 0.00 0.03 -0.04 1.46 1.42 1f0fA3 LYS 15 HD2 -0.12 -0.02 0.05 -0.04 1.69 1.55 1f0fA3 LYS 15 HD3 -0.05 -0.05 0.01 -0.04 1.68 1.56 1f0fA3 LYS 15 HE2 -0.02 0.07 0.01 -0.04 2.99 3.02 1f0fA3 LYS 15 HE3 0.03 -0.02 -0.00 -0.04 2.99 2.96 1f0fA3 LYS 16 H -0.01 0.15 0.11 -0.55 8.42 8.11 1f0fA3 LYS 16 HA 0.04 0.06 0.58 -0.75 4.32 4.25 1f0fA3 LYS 16 HB2 -0.01 0.01 0.16 -0.04 1.87 2.00 1f0fA3 LYS 16 HB3 0.02 -0.03 -0.02 -0.04 1.79 1.72 1f0fA3 LYS 16 HG2 -0.00 0.05 -0.02 -0.04 1.46 1.45 1f0fA3 LYS 16 HG3 -0.03 -0.02 0.01 -0.04 1.46 1.39 1f0fA3 LYS 16 HD2 -0.02 -0.01 0.00 -0.04 1.69 1.62 1f0fA3 LYS 16 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.64 1f0fA3 LYS 16 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.93 1f0fA3 LYS 16 HE3 -0.01 0.02 -0.00 -0.04 2.99 2.95 1f0fA3 PHE 17 H 0.12 0.12 0.06 -0.55 8.34 8.08 1f0fA3 PHE 17 HA -0.03 0.15 0.44 -0.75 4.62 4.42 1f0fA3 PHE 17 HB2 -0.05 0.16 -0.57 -0.04 3.15 2.65 1f0fA3 PHE 17 HB3 -0.03 -0.06 -0.01 -0.04 3.06 2.92 1f0fA3 PHE 17 HD2 -0.04 0.13 0.10 -0.04 7.28 7.43 1f0fA3 PHE 17 HE2 -0.04 -0.07 0.03 -0.04 7.38 7.26 1f0fA3 PHE 17 HZ -0.03 -0.07 0.00 -0.04 7.32 7.18