============================================================================= 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 14.916 1.814 -2.226 -99.200 -91.000 TRP6 2 1.020 15.003 4.196 -1.967 -99.200 -91.000 PHE 5 1.000 4.271 2.328 -3.165 -99.200 -91.000 PHE 11 1.000 -3.626 4.537 -2.124 -99.200 -91.000 HIS 13 0.900 -6.673 -2.954 5.747 -99.200 -91.000 PHE 18 1.000 -17.055 2.897 3.679 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f0eA9 LYS 1 HA 0.09 -0.04 0.13 -0.75 4.32 3.75 1f0eA9 LYS 1 HB2 0.09 0.00 0.13 -0.04 1.87 2.05 1f0eA9 LYS 1 HB3 0.07 0.02 0.06 -0.04 1.79 1.90 1f0eA9 LYS 1 HG2 0.08 0.01 -0.00 -0.04 1.46 1.51 1f0eA9 LYS 1 HG3 0.16 -0.00 -0.18 -0.04 1.46 1.39 1f0eA9 LYS 1 HD2 0.15 -0.00 0.03 -0.04 1.69 1.82 1f0eA9 LYS 1 HD3 0.09 -0.00 0.06 -0.04 1.68 1.79 1f0eA9 LYS 1 HE2 0.05 0.01 0.01 -0.04 2.99 3.02 1f0eA9 LYS 1 HE3 0.05 0.00 0.00 -0.04 2.99 3.00 1f0eA9 TRP 2 H 0.22 0.07 0.13 -0.55 7.97 7.85 1f0eA9 TRP 2 HA 0.02 0.21 0.86 -0.75 4.62 4.95 1f0eA9 TRP 2 HB2 0.01 0.09 -0.15 -0.04 3.23 3.14 1f0eA9 TRP 2 HB3 0.01 0.00 0.01 -0.04 3.23 3.22 1f0eA9 TRP 2 HD1 0.01 -0.00 -0.10 -0.04 7.22 7.09 1f0eA9 TRP 2 HE1 0.00 0.00 0.01 -0.04 10.20 10.17 1f0eA9 TRP 2 HE3 0.00 0.10 0.11 -0.04 7.59 7.76 1f0eA9 TRP 2 HZ2 -0.02 -0.00 0.02 -0.04 7.44 7.40 1f0eA9 TRP 2 HZ3 -0.01 0.01 0.04 -0.04 7.13 7.13 1f0eA9 TRP 2 HH2 -0.02 0.00 0.02 -0.04 7.19 7.15 1f0eA9 LYS 3 H 0.09 0.06 0.09 -0.55 8.42 8.12 1f0eA9 LYS 3 HA -0.12 0.25 0.85 -0.75 4.32 4.54 1f0eA9 LYS 3 HB2 0.05 0.04 0.13 -0.04 1.87 2.05 1f0eA9 LYS 3 HB3 0.04 0.03 0.16 -0.04 1.79 1.98 1f0eA9 LYS 3 HG2 0.15 0.09 -0.11 -0.04 1.46 1.55 1f0eA9 LYS 3 HG3 0.20 -0.14 -0.10 -0.04 1.46 1.39 1f0eA9 LYS 3 HD2 0.10 0.02 0.01 -0.04 1.69 1.78 1f0eA9 LYS 3 HD3 0.08 0.01 0.01 -0.04 1.68 1.74 1f0eA9 LYS 3 HE2 0.19 0.01 -0.03 -0.04 2.99 3.11 1f0eA9 LYS 3 HE3 0.10 0.03 -0.01 -0.04 2.99 3.06 1f0eA9 LEU 4 H -0.10 0.28 -0.44 -0.55 8.37 7.57 1f0eA9 LEU 4 HA 0.00 0.10 0.35 -0.75 4.35 4.05 1f0eA9 LEU 4 HB2 -0.00 0.05 0.02 -0.04 1.64 1.68 1f0eA9 LEU 4 HB3 -0.01 0.04 -0.02 -0.04 1.64 1.61 1f0eA9 LEU 4 HG -0.05 -0.07 -0.15 -0.04 1.64 1.32 1f0eA9 LEU 4 HD13 -0.02 0.02 -0.12 -0.04 0.93 0.77 1f0eA9 LEU 4 HD23 -0.16 0.01 -0.11 -0.04 0.89 0.59 1f0eA9 PHE 5 H 0.05 0.10 -0.59 -0.55 8.34 7.35 1f0eA9 PHE 5 HA -0.07 0.12 0.40 -0.75 4.62 4.32 1f0eA9 PHE 5 HB2 -0.17 0.00 0.05 -0.04 3.15 2.99 1f0eA9 PHE 5 HB3 -0.11 0.04 -0.05 -0.04 3.06 2.89 1f0eA9 PHE 5 HD2 -0.07 0.01 -0.00 -0.04 7.28 7.17 1f0eA9 PHE 5 HE2 -0.07 -0.00 0.02 -0.04 7.38 7.29 1f0eA9 PHE 5 HZ -0.07 0.00 0.01 -0.04 7.32 7.22 1f0eA9 LYS 6 H 0.01 0.38 -0.55 -0.55 8.42 7.70 1f0eA9 LYS 6 HA -0.12 0.19 0.81 -0.75 4.32 4.45 1f0eA9 LYS 6 HB2 0.01 0.15 0.10 -0.04 1.87 2.09 1f0eA9 LYS 6 HB3 -0.01 0.00 0.06 -0.04 1.79 1.80 1f0eA9 LYS 6 HG2 -0.02 0.08 -0.21 -0.04 1.46 1.26 1f0eA9 LYS 6 HG3 0.04 -0.05 -0.08 -0.04 1.46 1.34 1f0eA9 LYS 6 HD2 -0.01 0.01 0.03 -0.04 1.69 1.68 1f0eA9 LYS 6 HD3 0.03 -0.01 -0.01 -0.04 1.68 1.65 1f0eA9 LYS 6 HE2 0.03 -0.02 0.00 -0.04 2.99 2.96 1f0eA9 LYS 6 HE3 0.01 0.02 0.01 -0.04 2.99 2.98 1f0eA9 LYS 7 H -0.02 0.11 -0.15 -0.55 8.42 7.80 1f0eA9 LYS 7 HA -0.02 0.22 0.86 -0.75 4.32 4.63 1f0eA9 LYS 7 HB2 0.00 0.02 0.13 -0.04 1.87 1.97 1f0eA9 LYS 7 HB3 0.00 -0.01 -0.05 -0.04 1.79 1.69 1f0eA9 LYS 7 HG2 0.01 -0.08 -0.04 -0.04 1.46 1.31 1f0eA9 LYS 7 HG3 -0.00 0.14 -0.16 -0.04 1.46 1.39 1f0eA9 LYS 7 HD2 -0.00 0.02 0.09 -0.04 1.69 1.76 1f0eA9 LYS 7 HD3 0.01 -0.01 0.01 -0.04 1.68 1.65 1f0eA9 LYS 7 HE2 0.01 -0.05 -0.05 -0.04 2.99 2.86 1f0eA9 LYS 7 HE3 0.00 0.00 -0.04 -0.04 2.99 2.91 1f0eA9 ILE 8 H -0.05 0.10 -0.34 -0.55 8.25 7.41 1f0eA9 ILE 8 HA -0.01 0.18 0.73 -0.75 4.18 4.33 1f0eA9 ILE 8 HB 0.01 0.26 0.16 -0.04 1.89 2.28 1f0eA9 ILE 8 HG12 -0.00 -0.05 -0.55 -0.04 1.49 0.85 1f0eA9 ILE 8 HG13 0.01 -0.06 -0.03 -0.04 1.21 1.08 1f0eA9 ILE 8 HG23 0.02 -0.03 0.10 -0.04 0.93 0.98 1f0eA9 ILE 8 HD13 -0.00 0.03 0.08 -0.04 0.88 0.95 1f0eA9 PRO 9 HA -0.05 0.11 0.49 -0.51 4.44 4.48 1f0eA9 PRO 9 HB2 -0.00 -0.05 0.19 -0.04 2.28 2.38 1f0eA9 PRO 9 HB3 -0.07 0.10 0.05 -0.04 2.02 2.06 1f0eA9 PRO 9 HG2 0.01 0.03 0.02 -0.04 2.03 2.05 1f0eA9 PRO 9 HG3 -0.02 0.12 -0.04 -0.04 2.03 2.05 1f0eA9 PRO 9 HD2 -0.02 0.17 -0.17 -0.04 3.68 3.63 1f0eA9 PRO 9 HD3 -0.04 0.07 -0.47 -0.04 3.65 3.17 1f0eA9 LYS 10 H 0.05 0.51 -0.02 -0.55 8.42 8.41 1f0eA9 LYS 10 HA 0.03 0.18 0.66 -0.75 4.32 4.44 1f0eA9 LYS 10 HB2 0.00 0.06 -0.03 -0.04 1.87 1.86 1f0eA9 LYS 10 HB3 0.06 0.01 0.11 -0.04 1.79 1.93 1f0eA9 LYS 10 HG2 0.05 -0.03 -0.26 -0.04 1.46 1.18 1f0eA9 LYS 10 HG3 -0.02 0.03 -0.02 -0.04 1.46 1.42 1f0eA9 LYS 10 HD2 0.05 -0.01 -0.04 -0.04 1.69 1.65 1f0eA9 LYS 10 HD3 0.03 0.02 -0.07 -0.04 1.68 1.62 1f0eA9 LYS 10 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.94 1f0eA9 LYS 10 HE3 -0.00 0.00 -0.02 -0.04 2.99 2.92 1f0eA9 PHE 11 H 0.21 0.16 0.12 -0.55 8.34 8.29 1f0eA9 PHE 11 HA 0.03 0.11 0.38 -0.75 4.62 4.38 1f0eA9 PHE 11 HB2 0.03 0.05 0.13 -0.04 3.15 3.32 1f0eA9 PHE 11 HB3 0.02 -0.02 0.16 -0.04 3.06 3.17 1f0eA9 PHE 11 HD2 0.01 -0.01 -0.03 -0.04 7.28 7.20 1f0eA9 PHE 11 HE2 0.02 0.02 -0.03 -0.04 7.38 7.35 1f0eA9 PHE 11 HZ 0.02 0.02 -0.02 -0.04 7.32 7.30 1f0eA9 LEU 12 H 0.02 -0.01 -0.68 -0.55 8.37 7.16 1f0eA9 LEU 12 HA -0.47 0.15 0.58 -0.75 4.35 3.86 1f0eA9 LEU 12 HB2 -0.01 -0.06 -0.01 -0.04 1.64 1.52 1f0eA9 LEU 12 HB3 -0.05 0.10 -0.06 -0.04 1.64 1.58 1f0eA9 LEU 12 HG -0.13 0.01 -0.03 -0.04 1.64 1.45 1f0eA9 LEU 12 HD13 -0.08 0.01 -0.06 -0.04 0.93 0.77 1f0eA9 LEU 12 HD23 -0.04 0.02 -0.03 -0.04 0.89 0.79 1f0eA9 HIS 13 H 0.06 0.23 -0.16 -0.55 8.41 7.98 1f0eA9 HIS 13 HA -0.05 0.03 0.33 -0.75 4.63 4.19 1f0eA9 HIS 13 HB2 -0.03 0.20 0.25 -0.04 3.26 3.65 1f0eA9 HIS 13 HB3 -0.03 0.07 0.15 -0.04 3.20 3.35 1f0eA9 HIS 13 HD2 -0.02 0.02 0.05 -0.04 6.97 6.97 1f0eA9 HIS 13 HE1 -0.01 0.00 0.00 -0.04 7.75 7.70 1f0eA9 SER 14 H -0.00 0.20 -0.84 -0.55 8.46 7.27 1f0eA9 SER 14 HA 0.08 0.10 0.62 -0.75 4.49 4.54 1f0eA9 SER 14 HB2 -0.00 0.06 -0.04 -0.04 3.95 3.92 1f0eA9 SER 14 HB3 0.06 -0.00 0.03 -0.04 3.93 3.97 1f0eA9 ALA 15 H -0.20 0.25 -0.01 -0.55 8.40 7.90 1f0eA9 ALA 15 HA -0.12 0.03 0.38 -0.75 4.34 3.88 1f0eA9 ALA 15 HB3 -0.28 0.04 0.15 -0.04 1.41 1.27 1f0eA9 LYS 16 H -0.12 0.28 -0.73 -0.55 8.42 7.29 1f0eA9 LYS 16 HA -0.08 0.08 0.53 -0.75 4.32 4.10 1f0eA9 LYS 16 HB2 -0.16 0.06 -0.01 -0.04 1.87 1.72 1f0eA9 LYS 16 HB3 -0.14 -0.00 -0.09 -0.04 1.79 1.51 1f0eA9 LYS 16 HG2 -0.08 0.01 -0.04 -0.04 1.46 1.31 1f0eA9 LYS 16 HG3 -0.11 -0.01 -0.14 -0.04 1.46 1.16 1f0eA9 LYS 16 HD2 -0.08 -0.06 -0.12 -0.04 1.69 1.39 1f0eA9 LYS 16 HD3 -0.13 0.02 -0.07 -0.04 1.68 1.46 1f0eA9 LYS 16 HE2 -0.06 -0.02 -0.04 -0.04 2.99 2.83 1f0eA9 LYS 16 HE3 -0.07 0.02 -0.03 -0.04 2.99 2.87 1f0eA9 LYS 17 H -0.08 0.26 -0.10 -0.55 8.42 7.95 1f0eA9 LYS 17 HA -0.02 0.07 0.59 -0.75 4.32 4.22 1f0eA9 LYS 17 HB2 -0.05 0.21 0.27 -0.04 1.87 2.26 1f0eA9 LYS 17 HB3 0.03 -0.04 0.01 -0.04 1.79 1.75 1f0eA9 LYS 17 HG2 -0.16 -0.03 -0.02 -0.04 1.46 1.21 1f0eA9 LYS 17 HG3 -0.11 -0.03 0.05 -0.04 1.46 1.33 1f0eA9 LYS 17 HD2 -0.01 0.03 0.11 -0.04 1.69 1.78 1f0eA9 LYS 17 HD3 -0.04 -0.02 0.03 -0.04 1.68 1.61 1f0eA9 LYS 17 HE2 -0.01 -0.03 0.02 -0.04 2.99 2.92 1f0eA9 LYS 17 HE3 0.01 0.00 0.02 -0.04 2.99 2.97 1f0eA9 PHE 18 H 0.07 0.63 -0.10 -0.55 8.34 8.39 1f0eA9 PHE 18 HA -0.03 0.11 0.28 -0.75 4.62 4.22 1f0eA9 PHE 18 HB2 -0.02 0.05 -0.52 -0.04 3.15 2.62 1f0eA9 PHE 18 HB3 -0.02 -0.04 -0.03 -0.04 3.06 2.93 1f0eA9 PHE 18 HD2 -0.01 0.08 0.07 -0.04 7.28 7.37 1f0eA9 PHE 18 HE2 -0.01 -0.03 0.01 -0.04 7.38 7.32 1f0eA9 PHE 18 HZ -0.01 -0.03 0.01 -0.04 7.32 7.25