============================================================================= 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 14.808 -0.324 0.931 -99.200 -91.000 TRP6 2 1.020 15.375 -0.500 -1.391 -99.200 -91.000 PHE 5 1.000 6.109 -6.235 2.169 -99.200 -91.000 PHE 10 1.000 -3.592 4.794 0.317 -99.200 -91.000 HIS 12 0.900 -4.233 -5.167 4.196 -99.200 -91.000 PHE 17 1.000 -14.889 0.879 -2.430 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f0fA14 LYS 1 HA 0.10 -0.04 0.13 -0.75 4.32 3.76 1f0fA14 LYS 1 HB2 0.04 0.02 -0.05 -0.04 1.87 1.84 1f0fA14 LYS 1 HB3 0.06 -0.08 -0.07 -0.04 1.79 1.66 1f0fA14 LYS 1 HG2 0.05 0.03 0.03 -0.04 1.46 1.53 1f0fA14 LYS 1 HG3 0.03 0.02 -0.00 -0.04 1.46 1.47 1f0fA14 LYS 1 HD2 0.08 -0.15 0.06 -0.04 1.69 1.65 1f0fA14 LYS 1 HD3 0.07 0.03 0.04 -0.04 1.68 1.78 1f0fA14 LYS 1 HE2 0.03 0.04 0.01 -0.04 2.99 3.03 1f0fA14 LYS 1 HE3 0.04 -0.02 0.02 -0.04 2.99 2.99 1f0fA14 TRP 2 H 0.21 0.01 0.03 -0.55 7.97 7.68 1f0fA14 TRP 2 HA 0.01 0.27 0.90 -0.75 4.62 5.04 1f0fA14 TRP 2 HB2 0.01 0.09 -0.06 -0.04 3.23 3.24 1f0fA14 TRP 2 HB3 0.02 -0.10 0.16 -0.04 3.23 3.26 1f0fA14 TRP 2 HD1 0.02 -0.03 0.02 -0.04 7.22 7.19 1f0fA14 TRP 2 HE1 0.02 0.00 -0.02 -0.04 10.20 10.16 1f0fA14 TRP 2 HE3 0.01 0.11 0.10 -0.04 7.59 7.76 1f0fA14 TRP 2 HZ2 0.02 -0.00 -0.01 -0.04 7.44 7.40 1f0fA14 TRP 2 HZ3 0.01 0.02 0.02 -0.04 7.13 7.14 1f0fA14 TRP 2 HH2 0.01 0.01 0.00 -0.04 7.19 7.17 1f0fA14 LYS 3 H 0.06 0.09 0.16 -0.55 8.42 8.17 1f0fA14 LYS 3 HA -0.60 0.10 0.54 -0.75 4.32 3.61 1f0fA14 LYS 3 HB2 0.02 0.02 0.24 -0.04 1.87 2.11 1f0fA14 LYS 3 HB3 0.02 -0.09 0.10 -0.04 1.79 1.77 1f0fA14 LYS 3 HG2 -0.37 0.02 0.04 -0.04 1.46 1.11 1f0fA14 LYS 3 HG3 0.09 0.05 0.07 -0.04 1.46 1.63 1f0fA14 LYS 3 HD2 0.03 0.01 0.04 -0.04 1.69 1.73 1f0fA14 LYS 3 HD3 -0.04 -0.05 0.08 -0.04 1.68 1.63 1f0fA14 LYS 3 HE2 -0.02 0.03 0.01 -0.04 2.99 2.97 1f0fA14 LYS 3 HE3 0.13 0.02 0.02 -0.04 2.99 3.13 1f0fA14 LEU 4 H -0.29 0.27 0.24 -0.55 8.37 8.05 1f0fA14 LEU 4 HA -0.09 0.15 0.45 -0.75 4.35 4.11 1f0fA14 LEU 4 HB2 -0.20 0.14 0.15 -0.04 1.64 1.69 1f0fA14 LEU 4 HB3 -0.19 0.01 0.04 -0.04 1.64 1.45 1f0fA14 LEU 4 HG -0.10 -0.13 0.15 -0.04 1.64 1.52 1f0fA14 LEU 4 HD13 -0.08 0.03 -0.01 -0.04 0.93 0.83 1f0fA14 LEU 4 HD23 -0.10 0.02 0.02 -0.04 0.89 0.78 1f0fA14 PHE 5 H 0.07 0.07 -0.61 -0.55 8.34 7.32 1f0fA14 PHE 5 HA -0.07 0.08 0.35 -0.75 4.62 4.23 1f0fA14 PHE 5 HB2 -0.09 -0.04 0.05 -0.04 3.15 3.03 1f0fA14 PHE 5 HB3 -0.05 0.07 -0.06 -0.04 3.06 2.97 1f0fA14 PHE 5 HD2 -0.08 -0.03 0.04 -0.04 7.28 7.18 1f0fA14 PHE 5 HE2 -0.04 0.03 0.01 -0.04 7.38 7.33 1f0fA14 PHE 5 HZ -0.03 0.03 0.00 -0.04 7.32 7.28 1f0fA14 LYS 6 H 0.05 0.23 -0.69 -0.55 8.42 7.46 1f0fA14 LYS 6 HA 0.06 0.10 0.48 -0.75 4.32 4.21 1f0fA14 LYS 6 HB2 0.03 0.09 0.09 -0.04 1.87 2.04 1f0fA14 LYS 6 HB3 0.02 0.05 -0.06 -0.04 1.79 1.77 1f0fA14 LYS 6 HG2 0.03 0.04 0.02 -0.04 1.46 1.51 1f0fA14 LYS 6 HG3 0.04 0.00 0.07 -0.04 1.46 1.53 1f0fA14 LYS 6 HD2 0.03 0.03 -0.02 -0.04 1.69 1.69 1f0fA14 LYS 6 HD3 0.06 -0.11 -0.13 -0.04 1.68 1.46 1f0fA14 LYS 6 HE2 0.04 -0.03 0.02 -0.04 2.99 2.98 1f0fA14 LYS 6 HE3 0.04 0.03 0.02 -0.04 2.99 3.04 1f0fA14 LYS 7 H -0.02 0.64 -0.21 -0.55 8.42 8.28 1f0fA14 LYS 7 HA 0.02 0.10 0.53 -0.75 4.32 4.22 1f0fA14 LYS 7 HB2 -0.06 -0.01 0.19 -0.04 1.87 1.95 1f0fA14 LYS 7 HB3 -0.06 0.03 0.03 -0.04 1.79 1.75 1f0fA14 LYS 7 HG2 -0.06 0.02 0.03 -0.04 1.46 1.40 1f0fA14 LYS 7 HG3 -0.05 -0.03 0.11 -0.04 1.46 1.46 1f0fA14 LYS 7 HD2 -0.11 -0.00 -0.01 -0.04 1.69 1.53 1f0fA14 LYS 7 HD3 -0.07 -0.00 0.01 -0.04 1.68 1.57 1f0fA14 LYS 7 HE2 -0.09 0.00 0.00 -0.04 2.99 2.87 1f0fA14 LYS 7 HE3 -0.18 0.00 0.00 -0.04 2.99 2.77 1f0fA14 ILE 8 H -0.02 0.26 -0.38 -0.55 8.25 7.57 1f0fA14 ILE 8 HA 0.02 0.11 0.52 -0.75 4.18 4.08 1f0fA14 ILE 8 HB -0.03 0.16 0.08 -0.04 1.89 2.06 1f0fA14 ILE 8 HG12 -0.22 0.02 0.06 -0.04 1.49 1.31 1f0fA14 ILE 8 HG13 -0.44 -0.01 0.01 -0.04 1.21 0.74 1f0fA14 ILE 8 HG23 -0.06 0.00 0.03 -0.04 0.93 0.87 1f0fA14 ILE 8 HD13 -0.12 0.00 -0.12 -0.04 0.88 0.61 1f0fA14 LYS 9 H 0.04 0.23 -0.46 -0.55 8.42 7.68 1f0fA14 LYS 9 HA -0.12 0.10 0.53 -0.75 4.32 4.08 1f0fA14 LYS 9 HB2 0.06 0.20 0.11 -0.04 1.87 2.20 1f0fA14 LYS 9 HB3 0.01 -0.01 0.10 -0.04 1.79 1.85 1f0fA14 LYS 9 HG2 0.05 0.22 0.18 -0.04 1.46 1.87 1f0fA14 LYS 9 HG3 0.03 -0.03 0.04 -0.04 1.46 1.46 1f0fA14 LYS 9 HD2 -0.08 0.00 0.01 -0.04 1.69 1.58 1f0fA14 LYS 9 HD3 -0.18 -0.01 -0.16 -0.04 1.68 1.29 1f0fA14 LYS 9 HE2 -0.02 -0.01 -0.04 -0.04 2.99 2.89 1f0fA14 LYS 9 HE3 0.15 0.09 -0.01 -0.04 2.99 3.18 1f0fA14 PHE 10 H 0.19 0.23 -0.49 -0.55 8.34 7.72 1f0fA14 PHE 10 HA 0.02 0.09 0.51 -0.75 4.62 4.49 1f0fA14 PHE 10 HB2 0.00 0.03 0.11 -0.04 3.15 3.26 1f0fA14 PHE 10 HB3 0.00 0.22 0.12 -0.04 3.06 3.36 1f0fA14 PHE 10 HD2 0.01 0.02 -0.08 -0.04 7.28 7.19 1f0fA14 PHE 10 HE2 -0.00 0.01 -0.02 -0.04 7.38 7.33 1f0fA14 PHE 10 HZ -0.01 0.01 -0.01 -0.04 7.32 7.27 1f0fA14 LEU 11 H 0.15 0.21 -0.52 -0.55 8.37 7.67 1f0fA14 LEU 11 HA -0.01 0.11 0.50 -0.75 4.35 4.20 1f0fA14 LEU 11 HB2 0.13 0.02 0.08 -0.04 1.64 1.82 1f0fA14 LEU 11 HB3 0.15 0.19 0.10 -0.04 1.64 2.03 1f0fA14 LEU 11 HG 0.05 -0.02 0.11 -0.04 1.64 1.74 1f0fA14 LEU 11 HD13 0.06 -0.01 0.00 -0.04 0.93 0.95 1f0fA14 LEU 11 HD23 0.13 0.01 -0.10 -0.04 0.89 0.88 1f0fA14 HIS 12 H 0.16 0.18 -0.55 -0.55 8.41 7.66 1f0fA14 HIS 12 HA -0.02 0.12 0.57 -0.75 4.63 4.55 1f0fA14 HIS 12 HB2 0.00 0.13 0.19 -0.04 3.26 3.54 1f0fA14 HIS 12 HB3 -0.01 0.00 0.00 -0.04 3.20 3.15 1f0fA14 HIS 12 HD2 0.01 0.00 -0.12 -0.04 6.97 6.81 1f0fA14 HIS 12 HE1 0.02 -0.02 -0.01 -0.04 7.75 7.70 1f0fA14 SER 13 H -0.03 0.25 -0.19 -0.55 8.46 7.94 1f0fA14 SER 13 HA -0.05 0.08 0.47 -0.75 4.49 4.23 1f0fA14 SER 13 HB2 -0.11 0.07 0.19 -0.04 3.95 4.06 1f0fA14 SER 13 HB3 -0.26 0.06 -0.01 -0.04 3.93 3.68 1f0fA14 ALA 14 H -0.21 0.14 -0.57 -0.55 8.40 7.21 1f0fA14 ALA 14 HA -0.22 0.14 0.52 -0.75 4.34 4.03 1f0fA14 ALA 14 HB3 -0.23 0.06 0.05 -0.04 1.41 1.24 1f0fA14 LYS 15 H -0.07 0.17 -0.68 -0.55 8.42 7.30 1f0fA14 LYS 15 HA 0.06 0.01 0.32 -0.75 4.32 3.95 1f0fA14 LYS 15 HB2 -0.10 0.04 0.17 -0.04 1.87 1.94 1f0fA14 LYS 15 HB3 -0.07 0.22 0.08 -0.04 1.79 1.98 1f0fA14 LYS 15 HG2 -0.06 -0.03 -0.03 -0.04 1.46 1.30 1f0fA14 LYS 15 HG3 -0.01 -0.04 0.17 -0.04 1.46 1.54 1f0fA14 LYS 15 HD2 -0.06 -0.04 0.05 -0.04 1.69 1.60 1f0fA14 LYS 15 HD3 -0.13 0.04 0.06 -0.04 1.68 1.60 1f0fA14 LYS 15 HE2 -0.25 -0.01 0.02 -0.04 2.99 2.71 1f0fA14 LYS 15 HE3 -0.12 0.00 0.01 -0.04 2.99 2.85 1f0fA14 LYS 16 H -0.05 0.16 -0.91 -0.55 8.42 7.06 1f0fA14 LYS 16 HA 0.02 -0.00 0.54 -0.75 4.32 4.12 1f0fA14 LYS 16 HB2 -0.03 -0.04 0.05 -0.04 1.87 1.80 1f0fA14 LYS 16 HB3 -0.04 -0.03 0.03 -0.04 1.79 1.72 1f0fA14 LYS 16 HG2 -0.08 0.21 0.17 -0.04 1.46 1.72 1f0fA14 LYS 16 HG3 -0.12 -0.00 0.12 -0.04 1.46 1.42 1f0fA14 LYS 16 HD2 -0.08 0.01 0.03 -0.04 1.69 1.61 1f0fA14 LYS 16 HD3 -0.07 -0.07 0.06 -0.04 1.68 1.56 1f0fA14 LYS 16 HE2 -0.16 0.06 0.10 -0.04 2.99 2.94 1f0fA14 LYS 16 HE3 -0.16 -0.01 0.09 -0.04 2.99 2.87 1f0fA14 PHE 17 H 0.18 0.21 0.07 -0.55 8.34 8.24 1f0fA14 PHE 17 HA -0.03 0.21 0.52 -0.75 4.62 4.56 1f0fA14 PHE 17 HB2 -0.03 0.07 0.06 -0.04 3.15 3.21 1f0fA14 PHE 17 HB3 -0.02 -0.04 0.07 -0.04 3.06 3.03 1f0fA14 PHE 17 HD2 -0.02 0.03 -0.06 -0.04 7.28 7.18 1f0fA14 PHE 17 HE2 -0.02 -0.02 -0.02 -0.04 7.38 7.28 1f0fA14 PHE 17 HZ -0.01 -0.04 -0.01 -0.04 7.32 7.22