============================================================================= 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 14.931 -2.115 -5.577 -99.200 -91.000 TRP6 2 1.020 16.884 -0.869 -6.196 -99.200 -91.000 PHE 5 1.000 1.950 -3.763 -5.073 -99.200 -91.000 PHE 10 1.000 -1.827 1.739 6.211 -99.200 -91.000 HIS 12 0.900 -3.213 -1.632 -4.007 -99.200 -91.000 PHE 17 1.000 -12.821 -5.497 -1.643 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f0fA9 LYS 1 HA 0.05 0.05 0.12 -0.75 4.32 3.79 1f0fA9 LYS 1 HB2 0.15 -0.05 0.11 -0.04 1.87 2.04 1f0fA9 LYS 1 HB3 0.07 0.07 0.04 -0.04 1.79 1.93 1f0fA9 LYS 1 HG2 0.10 -0.10 -0.34 -0.04 1.46 1.08 1f0fA9 LYS 1 HG3 0.15 -0.05 -0.11 -0.04 1.46 1.42 1f0fA9 LYS 1 HD2 0.05 0.05 -0.01 -0.04 1.69 1.73 1f0fA9 LYS 1 HD3 0.05 0.02 -0.07 -0.04 1.68 1.64 1f0fA9 LYS 1 HE2 0.05 0.04 -0.02 -0.04 2.99 3.02 1f0fA9 LYS 1 HE3 0.08 -0.04 -0.02 -0.04 2.99 2.98 1f0fA9 TRP 2 H 0.34 0.15 0.07 -0.55 7.97 7.98 1f0fA9 TRP 2 HA 0.01 0.06 0.35 -0.75 4.62 4.28 1f0fA9 TRP 2 HB2 0.01 -0.02 0.16 -0.04 3.23 3.33 1f0fA9 TRP 2 HB3 0.01 0.03 -0.04 -0.04 3.23 3.18 1f0fA9 TRP 2 HD1 0.00 0.00 0.03 -0.04 7.22 7.21 1f0fA9 TRP 2 HE1 -0.00 0.01 0.03 -0.04 10.20 10.19 1f0fA9 TRP 2 HE3 0.00 -0.03 0.04 -0.04 7.59 7.57 1f0fA9 TRP 2 HZ2 -0.00 0.01 0.01 -0.04 7.44 7.42 1f0fA9 TRP 2 HZ3 0.00 0.01 0.01 -0.04 7.13 7.11 1f0fA9 TRP 2 HH2 0.00 0.01 0.01 -0.04 7.19 7.17 1f0fA9 LYS 3 H 0.19 0.01 -0.83 -0.55 8.42 7.25 1f0fA9 LYS 3 HA 0.14 0.18 0.82 -0.75 4.32 4.70 1f0fA9 LYS 3 HB2 0.14 -0.02 -0.01 -0.04 1.87 1.94 1f0fA9 LYS 3 HB3 0.12 -0.07 0.18 -0.04 1.79 1.97 1f0fA9 LYS 3 HG2 0.13 0.10 0.09 -0.04 1.46 1.74 1f0fA9 LYS 3 HG3 0.20 -0.01 -0.27 -0.04 1.46 1.35 1f0fA9 LYS 3 HD2 0.07 0.01 -0.03 -0.04 1.69 1.70 1f0fA9 LYS 3 HD3 0.08 -0.05 0.01 -0.04 1.68 1.68 1f0fA9 LYS 3 HE2 0.06 0.05 0.02 -0.04 2.99 3.08 1f0fA9 LYS 3 HE3 0.03 0.01 -0.00 -0.04 2.99 2.99 1f0fA9 LEU 4 H 0.09 0.45 0.01 -0.55 8.37 8.37 1f0fA9 LEU 4 HA 0.05 0.07 0.52 -0.75 4.35 4.23 1f0fA9 LEU 4 HB2 0.00 -0.05 0.14 -0.04 1.64 1.69 1f0fA9 LEU 4 HB3 0.03 0.34 0.14 -0.04 1.64 2.11 1f0fA9 LEU 4 HG 0.08 -0.06 -0.28 -0.04 1.64 1.34 1f0fA9 LEU 4 HD13 -0.01 -0.00 -0.05 -0.04 0.93 0.83 1f0fA9 LEU 4 HD23 0.04 0.06 0.03 -0.04 0.89 0.97 1f0fA9 PHE 5 H 0.23 0.12 -0.57 -0.55 8.34 7.56 1f0fA9 PHE 5 HA -0.07 0.08 0.33 -0.75 4.62 4.21 1f0fA9 PHE 5 HB2 0.00 0.01 0.06 -0.04 3.15 3.17 1f0fA9 PHE 5 HB3 -0.00 0.05 -0.08 -0.04 3.06 2.99 1f0fA9 PHE 5 HD2 -0.01 -0.01 -0.02 -0.04 7.28 7.20 1f0fA9 PHE 5 HE2 0.05 0.02 -0.02 -0.04 7.38 7.39 1f0fA9 PHE 5 HZ 0.11 0.03 -0.02 -0.04 7.32 7.40 1f0fA9 LYS 6 H 0.09 0.26 -0.68 -0.55 8.42 7.54 1f0fA9 LYS 6 HA 0.08 0.11 0.48 -0.75 4.32 4.24 1f0fA9 LYS 6 HB2 0.07 0.04 0.09 -0.04 1.87 2.03 1f0fA9 LYS 6 HB3 0.05 0.05 0.17 -0.04 1.79 2.02 1f0fA9 LYS 6 HG2 0.02 0.00 -0.09 -0.04 1.46 1.35 1f0fA9 LYS 6 HG3 0.06 -0.02 -0.16 -0.04 1.46 1.30 1f0fA9 LYS 6 HD2 0.05 0.01 0.02 -0.04 1.69 1.72 1f0fA9 LYS 6 HD3 0.03 0.01 -0.01 -0.04 1.68 1.66 1f0fA9 LYS 6 HE2 0.09 -0.02 -0.03 -0.04 2.99 2.99 1f0fA9 LYS 6 HE3 0.06 0.01 -0.00 -0.04 2.99 3.02 1f0fA9 LYS 7 H -0.00 0.22 0.02 -0.55 8.42 8.10 1f0fA9 LYS 7 HA -0.00 0.08 0.45 -0.75 4.32 4.09 1f0fA9 LYS 7 HB2 -0.02 0.01 0.19 -0.04 1.87 2.01 1f0fA9 LYS 7 HB3 -0.04 0.05 0.02 -0.04 1.79 1.77 1f0fA9 LYS 7 HG2 -0.05 0.03 0.05 -0.04 1.46 1.45 1f0fA9 LYS 7 HG3 -0.08 0.00 0.09 -0.04 1.46 1.43 1f0fA9 LYS 7 HD2 -0.08 0.01 -0.04 -0.04 1.69 1.53 1f0fA9 LYS 7 HD3 -0.03 -0.03 0.03 -0.04 1.68 1.61 1f0fA9 LYS 7 HE2 -0.05 0.02 0.02 -0.04 2.99 2.94 1f0fA9 LYS 7 HE3 -0.10 0.01 0.00 -0.04 2.99 2.86 1f0fA9 ILE 8 H -0.14 0.21 -0.74 -0.55 8.25 7.03 1f0fA9 ILE 8 HA -0.24 0.10 0.56 -0.75 4.18 3.85 1f0fA9 ILE 8 HB -0.57 -0.03 0.12 -0.04 1.89 1.37 1f0fA9 ILE 8 HG12 -0.17 0.02 -0.10 -0.04 1.49 1.21 1f0fA9 ILE 8 HG13 -0.25 -0.04 -0.13 -0.04 1.21 0.76 1f0fA9 ILE 8 HG23 -1.32 -0.01 -0.06 -0.04 0.93 -0.51 1f0fA9 ILE 8 HD13 -0.17 -0.00 -0.01 -0.04 0.88 0.65 1f0fA9 LYS 9 H -0.17 0.37 -0.29 -0.55 8.42 7.78 1f0fA9 LYS 9 HA -0.20 0.04 0.47 -0.75 4.32 3.88 1f0fA9 LYS 9 HB2 -0.01 0.20 0.28 -0.04 1.87 2.30 1f0fA9 LYS 9 HB3 0.05 0.10 0.15 -0.04 1.79 2.04 1f0fA9 LYS 9 HG2 0.06 -0.02 0.05 -0.04 1.46 1.51 1f0fA9 LYS 9 HG3 -0.00 -0.03 0.04 -0.04 1.46 1.43 1f0fA9 LYS 9 HD2 0.04 -0.04 0.12 -0.04 1.69 1.77 1f0fA9 LYS 9 HD3 0.08 0.02 0.05 -0.04 1.68 1.79 1f0fA9 LYS 9 HE2 0.04 -0.00 0.02 -0.04 2.99 3.01 1f0fA9 LYS 9 HE3 0.09 0.00 0.01 -0.04 2.99 3.05 1f0fA9 PHE 10 H 0.10 0.23 -0.54 -0.55 8.34 7.58 1f0fA9 PHE 10 HA -0.01 0.10 0.55 -0.75 4.62 4.50 1f0fA9 PHE 10 HB2 -0.04 0.04 0.12 -0.04 3.15 3.22 1f0fA9 PHE 10 HB3 -0.03 0.06 -0.02 -0.04 3.06 3.04 1f0fA9 PHE 10 HD2 -0.01 0.01 -0.02 -0.04 7.28 7.23 1f0fA9 PHE 10 HE2 0.00 -0.00 -0.01 -0.04 7.38 7.33 1f0fA9 PHE 10 HZ 0.00 -0.00 -0.00 -0.04 7.32 7.28 1f0fA9 LEU 11 H 0.01 0.18 -0.37 -0.55 8.37 7.65 1f0fA9 LEU 11 HA 0.07 0.11 0.55 -0.75 4.35 4.32 1f0fA9 LEU 11 HB2 0.02 0.01 0.09 -0.04 1.64 1.72 1f0fA9 LEU 11 HB3 -0.06 0.03 0.22 -0.04 1.64 1.80 1f0fA9 LEU 11 HG 0.12 0.03 -0.30 -0.04 1.64 1.45 1f0fA9 LEU 11 HD13 0.04 -0.01 0.02 -0.04 0.93 0.94 1f0fA9 LEU 11 HD23 0.00 -0.01 -0.02 -0.04 0.89 0.82 1f0fA9 HIS 12 H 0.03 0.25 -0.39 -0.55 8.41 7.75 1f0fA9 HIS 12 HA -0.08 0.06 0.51 -0.75 4.63 4.37 1f0fA9 HIS 12 HB2 -0.11 0.03 0.23 -0.04 3.26 3.38 1f0fA9 HIS 12 HB3 -0.11 -0.02 -0.00 -0.04 3.20 3.03 1f0fA9 HIS 12 HD2 -0.11 -0.04 -0.21 -0.04 6.97 6.56 1f0fA9 HIS 12 HE1 -0.21 -0.03 -0.04 -0.04 7.75 7.42 1f0fA9 SER 13 H -0.01 0.29 -0.27 -0.55 8.46 7.93 1f0fA9 SER 13 HA -0.03 0.05 0.43 -0.75 4.49 4.19 1f0fA9 SER 13 HB2 -0.21 0.06 0.15 -0.04 3.95 3.91 1f0fA9 SER 13 HB3 -0.14 -0.03 0.04 -0.04 3.93 3.75 1f0fA9 ALA 14 H 0.00 0.12 -0.56 -0.55 8.40 7.41 1f0fA9 ALA 14 HA 0.02 0.06 0.53 -0.75 4.34 4.19 1f0fA9 ALA 14 HB3 0.04 0.05 0.08 -0.04 1.41 1.54 1f0fA9 LYS 15 H 0.02 0.07 -0.77 -0.55 8.42 7.18 1f0fA9 LYS 15 HA 0.02 -0.03 0.34 -0.75 4.32 3.90 1f0fA9 LYS 15 HB2 -0.03 -0.13 0.11 -0.04 1.87 1.78 1f0fA9 LYS 15 HB3 -0.01 0.08 0.22 -0.04 1.79 2.04 1f0fA9 LYS 15 HG2 -0.15 0.06 0.04 -0.04 1.46 1.38 1f0fA9 LYS 15 HG3 0.01 -0.07 -0.38 -0.04 1.46 0.97 1f0fA9 LYS 15 HD2 0.06 0.08 -0.60 -0.04 1.69 1.19 1f0fA9 LYS 15 HD3 -0.07 -0.11 -0.06 -0.04 1.68 1.40 1f0fA9 LYS 15 HE2 -0.41 -0.04 -0.19 -0.04 2.99 2.31 1f0fA9 LYS 15 HE3 0.03 0.09 -0.07 -0.04 2.99 3.00 1f0fA9 LYS 16 H 0.03 0.06 0.10 -0.55 8.42 8.05 1f0fA9 LYS 16 HA 0.06 0.04 0.41 -0.75 4.32 4.07 1f0fA9 LYS 16 HB2 0.04 -0.04 0.22 -0.04 1.87 2.04 1f0fA9 LYS 16 HB3 0.06 0.01 0.12 -0.04 1.79 1.94 1f0fA9 LYS 16 HG2 0.03 0.02 0.04 -0.04 1.46 1.50 1f0fA9 LYS 16 HG3 0.03 0.01 0.05 -0.04 1.46 1.51 1f0fA9 LYS 16 HD2 0.02 -0.00 0.03 -0.04 1.69 1.70 1f0fA9 LYS 16 HD3 0.01 -0.01 0.02 -0.04 1.68 1.67 1f0fA9 LYS 16 HE2 0.02 -0.01 0.07 -0.04 2.99 3.03 1f0fA9 LYS 16 HE3 0.01 -0.02 0.03 -0.04 2.99 2.98 1f0fA9 PHE 17 H 0.12 0.21 0.17 -0.55 8.34 8.29 1f0fA9 PHE 17 HA -0.02 0.07 0.35 -0.75 4.62 4.27 1f0fA9 PHE 17 HB2 -0.03 0.06 -0.68 -0.04 3.15 2.46 1f0fA9 PHE 17 HB3 -0.02 0.08 -0.07 -0.04 3.06 3.01 1f0fA9 PHE 17 HD2 -0.02 0.08 0.06 -0.04 7.28 7.36 1f0fA9 PHE 17 HE2 -0.01 -0.03 0.01 -0.04 7.38 7.30 1f0fA9 PHE 17 HZ -0.01 -0.04 0.00 -0.04 7.32 7.23