============================================================================= 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 -11.069 3.007 4.988 -99.200 -91.000 TRP6 2 1.020 -12.253 4.738 6.148 -99.200 -91.000 PHE 5 1.000 -6.073 -7.566 4.467 -99.200 -91.000 PHE 11 1.000 5.726 -6.531 -3.021 -99.200 -91.000 HIS 13 0.900 5.079 1.472 5.050 -99.200 -91.000 PHE 18 1.000 16.121 -1.280 2.711 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f0eA8 LYS 1 HA -0.36 -0.08 0.23 -0.75 4.32 3.35 1f0eA8 LYS 1 HB2 -0.02 -0.01 0.11 -0.04 1.87 1.91 1f0eA8 LYS 1 HB3 -0.08 0.01 -0.01 -0.04 1.79 1.66 1f0eA8 LYS 1 HG2 -0.14 -0.00 0.04 -0.04 1.46 1.31 1f0eA8 LYS 1 HG3 -0.10 -0.01 0.05 -0.04 1.46 1.36 1f0eA8 LYS 1 HD2 -0.05 -0.00 0.02 -0.04 1.69 1.62 1f0eA8 LYS 1 HD3 -0.03 -0.00 0.02 -0.04 1.68 1.63 1f0eA8 LYS 1 HE2 -0.07 0.01 -0.00 -0.04 2.99 2.88 1f0eA8 LYS 1 HE3 -0.06 -0.00 0.01 -0.04 2.99 2.89 1f0eA8 TRP 2 H -0.79 0.10 0.11 -0.55 7.97 6.85 1f0eA8 TRP 2 HA 0.01 0.24 0.81 -0.75 4.62 4.92 1f0eA8 TRP 2 HB2 0.01 -0.13 0.09 -0.04 3.23 3.16 1f0eA8 TRP 2 HB3 0.01 0.13 -0.17 -0.04 3.23 3.15 1f0eA8 TRP 2 HD1 0.02 -0.26 -0.36 -0.04 7.22 6.58 1f0eA8 TRP 2 HE1 0.01 -0.02 -0.04 -0.04 10.20 10.11 1f0eA8 TRP 2 HE3 0.00 0.09 -0.10 -0.04 7.59 7.54 1f0eA8 TRP 2 HZ2 0.00 -0.01 -0.01 -0.04 7.44 7.39 1f0eA8 TRP 2 HZ3 0.00 0.03 -0.02 -0.04 7.13 7.11 1f0eA8 TRP 2 HH2 0.00 0.01 -0.01 -0.04 7.19 7.15 1f0eA8 LYS 3 H 0.39 0.18 -0.03 -0.55 8.42 8.41 1f0eA8 LYS 3 HA 0.27 0.13 0.59 -0.75 4.32 4.55 1f0eA8 LYS 3 HB2 0.11 0.05 -0.40 -0.04 1.87 1.59 1f0eA8 LYS 3 HB3 0.15 -0.08 0.13 -0.04 1.79 1.94 1f0eA8 LYS 3 HG2 0.08 -0.05 0.01 -0.04 1.46 1.46 1f0eA8 LYS 3 HG3 0.04 0.10 0.20 -0.04 1.46 1.76 1f0eA8 LYS 3 HD2 -0.04 0.05 -0.02 -0.04 1.69 1.64 1f0eA8 LYS 3 HD3 0.02 -0.01 -0.14 -0.04 1.68 1.52 1f0eA8 LYS 3 HE2 0.03 -0.04 -0.05 -0.04 2.99 2.89 1f0eA8 LYS 3 HE3 -0.04 0.01 -0.02 -0.04 2.99 2.90 1f0eA8 LEU 4 H 0.40 0.27 0.08 -0.55 8.37 8.58 1f0eA8 LEU 4 HA 0.06 0.06 0.38 -0.75 4.35 4.09 1f0eA8 LEU 4 HB2 -0.00 0.07 0.10 -0.04 1.64 1.77 1f0eA8 LEU 4 HB3 0.05 0.03 0.13 -0.04 1.64 1.82 1f0eA8 LEU 4 HG 0.21 -0.17 -0.01 -0.04 1.64 1.63 1f0eA8 LEU 4 HD13 0.04 0.02 -0.25 -0.04 0.93 0.70 1f0eA8 LEU 4 HD23 0.15 0.02 0.00 -0.04 0.89 1.03 1f0eA8 PHE 5 H 0.28 0.00 -0.72 -0.55 8.34 7.35 1f0eA8 PHE 5 HA 0.01 0.11 0.42 -0.75 4.62 4.41 1f0eA8 PHE 5 HB2 0.04 -0.05 0.05 -0.04 3.15 3.15 1f0eA8 PHE 5 HB3 0.03 0.05 -0.06 -0.04 3.06 3.04 1f0eA8 PHE 5 HD2 0.01 -0.00 0.02 -0.04 7.28 7.27 1f0eA8 PHE 5 HE2 0.00 0.00 0.03 -0.04 7.38 7.37 1f0eA8 PHE 5 HZ -0.00 0.00 0.02 -0.04 7.32 7.30 1f0eA8 LYS 6 H 0.14 0.42 -0.42 -0.55 8.42 8.01 1f0eA8 LYS 6 HA 0.07 0.18 0.76 -0.75 4.32 4.57 1f0eA8 LYS 6 HB2 0.10 0.00 0.09 -0.04 1.87 2.02 1f0eA8 LYS 6 HB3 0.17 -0.05 -0.26 -0.04 1.79 1.61 1f0eA8 LYS 6 HG2 0.12 0.16 0.02 -0.04 1.46 1.72 1f0eA8 LYS 6 HG3 0.08 0.00 -0.34 -0.04 1.46 1.16 1f0eA8 LYS 6 HD2 0.08 -0.02 -0.06 -0.04 1.69 1.65 1f0eA8 LYS 6 HD3 0.07 -0.01 -0.07 -0.04 1.68 1.63 1f0eA8 LYS 6 HE2 0.07 0.01 0.00 -0.04 2.99 3.02 1f0eA8 LYS 6 HE3 0.05 -0.00 -0.03 -0.04 2.99 2.97 1f0eA8 LYS 7 H 0.05 0.07 0.05 -0.55 8.42 8.03 1f0eA8 LYS 7 HA 0.02 0.23 0.89 -0.75 4.32 4.71 1f0eA8 LYS 7 HB2 0.03 0.04 0.10 -0.04 1.87 1.99 1f0eA8 LYS 7 HB3 0.07 -0.02 -0.09 -0.04 1.79 1.71 1f0eA8 LYS 7 HG2 0.02 -0.11 -0.11 -0.04 1.46 1.22 1f0eA8 LYS 7 HG3 -0.02 0.06 -0.23 -0.04 1.46 1.22 1f0eA8 LYS 7 HD2 -0.01 0.05 -0.01 -0.04 1.69 1.67 1f0eA8 LYS 7 HD3 0.06 -0.02 -0.05 -0.04 1.68 1.63 1f0eA8 LYS 7 HE2 -0.02 -0.18 -0.10 -0.04 2.99 2.66 1f0eA8 LYS 7 HE3 -0.11 0.03 -0.05 -0.04 2.99 2.83 1f0eA8 ILE 8 H -0.04 0.15 -0.10 -0.55 8.25 7.71 1f0eA8 ILE 8 HA -0.09 0.21 0.89 -0.75 4.18 4.43 1f0eA8 ILE 8 HB -0.10 0.22 0.27 -0.04 1.89 2.23 1f0eA8 ILE 8 HG12 -0.06 -0.16 -0.20 -0.04 1.49 1.03 1f0eA8 ILE 8 HG13 -0.08 -0.06 0.06 -0.04 1.21 1.09 1f0eA8 ILE 8 HG23 -0.20 -0.00 -0.04 -0.04 0.93 0.65 1f0eA8 ILE 8 HD13 -0.13 0.03 0.01 -0.04 0.88 0.74 1f0eA8 PRO 9 HA -0.06 0.09 0.44 -0.51 4.44 4.41 1f0eA8 PRO 9 HB2 0.08 -0.23 0.03 -0.04 2.28 2.12 1f0eA8 PRO 9 HB3 0.05 0.13 0.05 -0.04 2.02 2.20 1f0eA8 PRO 9 HG2 0.01 -0.06 0.10 -0.04 2.03 2.05 1f0eA8 PRO 9 HG3 0.02 0.11 0.04 -0.04 2.03 2.16 1f0eA8 PRO 9 HD2 -0.06 0.13 0.22 -0.04 3.68 3.93 1f0eA8 PRO 9 HD3 -0.02 0.27 -0.35 -0.04 3.65 3.51 1f0eA8 LYS 10 H -0.19 0.23 0.22 -0.55 8.42 8.12 1f0eA8 LYS 10 HA -0.02 0.14 0.57 -0.75 4.32 4.26 1f0eA8 LYS 10 HB2 -0.14 0.09 0.09 -0.04 1.87 1.87 1f0eA8 LYS 10 HB3 -0.30 0.01 0.17 -0.04 1.79 1.62 1f0eA8 LYS 10 HG2 -0.30 0.00 -0.35 -0.04 1.46 0.77 1f0eA8 LYS 10 HG3 -0.11 -0.00 0.05 -0.04 1.46 1.36 1f0eA8 LYS 10 HD2 -0.21 0.03 0.02 -0.04 1.69 1.48 1f0eA8 LYS 10 HD3 -0.33 0.00 -0.03 -0.04 1.68 1.28 1f0eA8 LYS 10 HE2 -0.11 0.02 -0.01 -0.04 2.99 2.85 1f0eA8 LYS 10 HE3 -0.11 -0.00 -0.01 -0.04 2.99 2.82 1f0eA8 PHE 11 H -0.07 0.04 -0.12 -0.55 8.34 7.64 1f0eA8 PHE 11 HA 0.01 0.14 0.41 -0.75 4.62 4.43 1f0eA8 PHE 11 HB2 0.01 -0.07 0.10 -0.04 3.15 3.14 1f0eA8 PHE 11 HB3 0.02 0.08 -0.04 -0.04 3.06 3.07 1f0eA8 PHE 11 HD2 0.01 0.02 0.03 -0.04 7.28 7.30 1f0eA8 PHE 11 HE2 0.01 0.03 -0.00 -0.04 7.38 7.38 1f0eA8 PHE 11 HZ 0.00 0.03 -0.00 -0.04 7.32 7.31 1f0eA8 LEU 12 H 0.16 0.07 -0.25 -0.55 8.37 7.81 1f0eA8 LEU 12 HA 0.11 0.15 0.55 -0.75 4.35 4.41 1f0eA8 LEU 12 HB2 0.09 -0.04 0.07 -0.04 1.64 1.72 1f0eA8 LEU 12 HB3 0.07 0.07 -0.06 -0.04 1.64 1.68 1f0eA8 LEU 12 HG 0.06 0.02 0.04 -0.04 1.64 1.73 1f0eA8 LEU 12 HD13 0.08 -0.03 -0.13 -0.04 0.93 0.81 1f0eA8 LEU 12 HD23 0.04 0.02 -0.00 -0.04 0.89 0.90 1f0eA8 HIS 13 H 0.14 0.14 -0.34 -0.55 8.41 7.80 1f0eA8 HIS 13 HA -0.02 0.07 0.36 -0.75 4.63 4.29 1f0eA8 HIS 13 HB2 -0.04 0.23 0.20 -0.04 3.26 3.61 1f0eA8 HIS 13 HB3 -0.06 -0.00 0.13 -0.04 3.20 3.22 1f0eA8 HIS 13 HD2 -0.03 -0.01 0.02 -0.04 6.97 6.91 1f0eA8 HIS 13 HE1 -0.05 -0.00 -0.03 -0.04 7.75 7.62 1f0eA8 SER 14 H 0.03 0.37 -0.15 -0.55 8.46 8.16 1f0eA8 SER 14 HA -0.24 0.05 0.31 -0.75 4.49 3.86 1f0eA8 SER 14 HB2 -0.22 0.01 -0.00 -0.04 3.95 3.69 1f0eA8 SER 14 HB3 -0.15 -0.01 0.08 -0.04 3.93 3.81 1f0eA8 ALA 15 H 0.06 0.09 -0.98 -0.55 8.40 7.02 1f0eA8 ALA 15 HA 0.15 0.03 0.38 -0.75 4.34 4.15 1f0eA8 ALA 15 HB3 0.08 -0.00 0.16 -0.04 1.41 1.61 1f0eA8 LYS 16 H 0.05 0.43 -0.01 -0.55 8.42 8.33 1f0eA8 LYS 16 HA 0.05 0.08 0.54 -0.75 4.32 4.24 1f0eA8 LYS 16 HB2 0.03 -0.02 0.11 -0.04 1.87 1.94 1f0eA8 LYS 16 HB3 0.04 -0.04 0.09 -0.04 1.79 1.84 1f0eA8 LYS 16 HG2 0.02 0.27 0.11 -0.04 1.46 1.82 1f0eA8 LYS 16 HG3 0.05 -0.07 -0.01 -0.04 1.46 1.39 1f0eA8 LYS 16 HD2 0.06 0.01 0.15 -0.04 1.69 1.87 1f0eA8 LYS 16 HD3 0.10 -0.08 -0.05 -0.04 1.68 1.61 1f0eA8 LYS 16 HE2 0.05 -0.02 -0.01 -0.04 2.99 2.97 1f0eA8 LYS 16 HE3 0.04 -0.02 0.02 -0.04 2.99 2.99 1f0eA8 LYS 17 H -0.05 0.17 -0.76 -0.55 8.42 7.23 1f0eA8 LYS 17 HA -0.09 0.06 0.53 -0.75 4.32 4.07 1f0eA8 LYS 17 HB2 -0.25 0.29 0.04 -0.04 1.87 1.91 1f0eA8 LYS 17 HB3 -0.28 0.00 -0.03 -0.04 1.79 1.44 1f0eA8 LYS 17 HG2 -0.19 -0.01 0.08 -0.04 1.46 1.31 1f0eA8 LYS 17 HG3 -0.27 -0.01 -0.01 -0.04 1.46 1.13 1f0eA8 LYS 17 HD2 -0.49 -0.04 -0.08 -0.04 1.69 1.05 1f0eA8 LYS 17 HD3 -0.35 -0.04 -0.11 -0.04 1.68 1.13 1f0eA8 LYS 17 HE2 -0.17 0.01 -0.00 -0.04 2.99 2.79 1f0eA8 LYS 17 HE3 -0.18 -0.03 -0.03 -0.04 2.99 2.71 1f0eA8 PHE 18 H 0.10 0.31 -0.50 -0.55 8.34 7.69 1f0eA8 PHE 18 HA -0.02 0.06 0.35 -0.75 4.62 4.26 1f0eA8 PHE 18 HB2 -0.01 0.28 0.16 -0.04 3.15 3.54 1f0eA8 PHE 18 HB3 -0.01 -0.06 0.08 -0.04 3.06 3.03 1f0eA8 PHE 18 HD2 -0.00 0.03 0.03 -0.04 7.28 7.29 1f0eA8 PHE 18 HE2 0.00 -0.04 -0.01 -0.04 7.38 7.29 1f0eA8 PHE 18 HZ 0.00 -0.04 -0.01 -0.04 7.32 7.23