============================================================================= 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 11.229 4.378 2.301 -99.200 -91.000 TRP6 2 1.020 11.707 6.260 3.705 -99.200 -91.000 PHE 5 1.000 4.456 2.724 3.420 -99.200 -91.000 PHE 11 1.000 0.533 0.055 4.924 -99.200 -91.000 HIS 13 0.900 -6.722 -1.792 -3.433 -99.200 -91.000 PHE 18 1.000 -17.058 -1.080 6.463 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f0eA11 LYS 1 HA -0.49 -0.06 0.23 -0.75 4.32 3.24 1f0eA11 LYS 1 HB2 -0.13 0.00 0.06 -0.04 1.87 1.76 1f0eA11 LYS 1 HB3 -0.06 -0.02 0.09 -0.04 1.79 1.75 1f0eA11 LYS 1 HG2 -0.08 -0.01 -0.04 -0.04 1.46 1.30 1f0eA11 LYS 1 HG3 -0.12 -0.01 -0.15 -0.04 1.46 1.14 1f0eA11 LYS 1 HD2 -0.17 0.01 0.00 -0.04 1.69 1.49 1f0eA11 LYS 1 HD3 -0.23 0.00 0.04 -0.04 1.68 1.45 1f0eA11 LYS 1 HE2 -0.11 0.01 0.01 -0.04 2.99 2.86 1f0eA11 LYS 1 HE3 -0.08 -0.00 0.00 -0.04 2.99 2.87 1f0eA11 TRP 2 H -0.70 0.23 0.16 -0.55 7.97 7.11 1f0eA11 TRP 2 HA -0.01 0.10 0.67 -0.75 4.62 4.63 1f0eA11 TRP 2 HB2 -0.02 -0.16 0.06 -0.04 3.23 3.07 1f0eA11 TRP 2 HB3 -0.05 0.19 -0.24 -0.04 3.23 3.10 1f0eA11 TRP 2 HD1 0.04 -0.05 -0.61 -0.04 7.22 6.56 1f0eA11 TRP 2 HE1 0.03 0.01 -0.05 -0.04 10.20 10.15 1f0eA11 TRP 2 HE3 -0.06 0.07 -0.15 -0.04 7.59 7.41 1f0eA11 TRP 2 HZ2 -0.01 -0.00 -0.02 -0.04 7.44 7.37 1f0eA11 TRP 2 HZ3 -0.05 0.02 -0.03 -0.04 7.13 7.02 1f0eA11 TRP 2 HH2 -0.03 -0.00 -0.02 -0.04 7.19 7.10 1f0eA11 LYS 3 H 0.26 -0.04 0.21 -0.55 8.42 8.30 1f0eA11 LYS 3 HA 0.28 0.20 0.58 -0.75 4.32 4.62 1f0eA11 LYS 3 HB2 0.07 0.12 -0.45 -0.04 1.87 1.57 1f0eA11 LYS 3 HB3 0.08 -0.02 -0.04 -0.04 1.79 1.77 1f0eA11 LYS 3 HG2 0.04 0.02 -0.04 -0.04 1.46 1.44 1f0eA11 LYS 3 HG3 0.08 -0.05 0.01 -0.04 1.46 1.45 1f0eA11 LYS 3 HD2 0.08 -0.02 0.07 -0.04 1.69 1.78 1f0eA11 LYS 3 HD3 0.08 0.22 0.22 -0.04 1.68 2.17 1f0eA11 LYS 3 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.91 1f0eA11 LYS 3 HE3 0.02 -0.01 0.00 -0.04 2.99 2.96 1f0eA11 LEU 4 H 0.13 0.10 0.22 -0.55 8.37 8.27 1f0eA11 LEU 4 HA 0.04 0.13 0.44 -0.75 4.35 4.20 1f0eA11 LEU 4 HB2 0.03 0.07 0.10 -0.04 1.64 1.80 1f0eA11 LEU 4 HB3 0.05 0.07 0.15 -0.04 1.64 1.87 1f0eA11 LEU 4 HG 0.12 -0.33 0.18 -0.04 1.64 1.57 1f0eA11 LEU 4 HD13 0.05 0.03 -0.11 -0.04 0.93 0.86 1f0eA11 LEU 4 HD23 0.07 0.04 0.07 -0.04 0.89 1.02 1f0eA11 PHE 5 H 0.19 -0.03 -0.52 -0.55 8.34 7.43 1f0eA11 PHE 5 HA -0.27 0.11 0.46 -0.75 4.62 4.17 1f0eA11 PHE 5 HB2 -0.22 -0.03 0.04 -0.04 3.15 2.90 1f0eA11 PHE 5 HB3 -0.22 0.03 -0.09 -0.04 3.06 2.74 1f0eA11 PHE 5 HD2 -0.47 -0.00 -0.03 -0.04 7.28 6.73 1f0eA11 PHE 5 HE2 -0.67 0.01 0.00 -0.04 7.38 6.69 1f0eA11 PHE 5 HZ -0.07 0.01 0.00 -0.04 7.32 7.23 1f0eA11 LYS 6 H 0.04 0.47 -0.55 -0.55 8.42 7.82 1f0eA11 LYS 6 HA -0.14 0.19 0.82 -0.75 4.32 4.44 1f0eA11 LYS 6 HB2 0.12 -0.00 0.04 -0.04 1.87 1.98 1f0eA11 LYS 6 HB3 0.04 0.01 0.05 -0.04 1.79 1.85 1f0eA11 LYS 6 HG2 0.01 0.01 0.07 -0.04 1.46 1.51 1f0eA11 LYS 6 HG3 0.09 -0.01 -0.15 -0.04 1.46 1.36 1f0eA11 LYS 6 HD2 0.16 -0.00 -0.02 -0.04 1.69 1.78 1f0eA11 LYS 6 HD3 0.15 0.00 -0.00 -0.04 1.68 1.80 1f0eA11 LYS 6 HE2 0.04 0.00 0.04 -0.04 2.99 3.03 1f0eA11 LYS 6 HE3 0.07 -0.00 0.01 -0.04 2.99 3.02 1f0eA11 LYS 7 H -0.05 0.22 -0.13 -0.55 8.42 7.90 1f0eA11 LYS 7 HA -0.02 0.20 0.80 -0.75 4.32 4.54 1f0eA11 LYS 7 HB2 0.00 0.02 0.01 -0.04 1.87 1.86 1f0eA11 LYS 7 HB3 -0.00 -0.01 0.14 -0.04 1.79 1.87 1f0eA11 LYS 7 HG2 -0.01 -0.01 -0.03 -0.04 1.46 1.37 1f0eA11 LYS 7 HG3 -0.01 0.01 0.19 -0.04 1.46 1.61 1f0eA11 LYS 7 HD2 0.00 0.00 0.03 -0.04 1.69 1.69 1f0eA11 LYS 7 HD3 0.01 -0.00 0.01 -0.04 1.68 1.65 1f0eA11 LYS 7 HE2 0.01 -0.06 0.01 -0.04 2.99 2.92 1f0eA11 LYS 7 HE3 0.00 0.01 0.01 -0.04 2.99 2.97 1f0eA11 ILE 8 H -0.12 0.13 -0.23 -0.55 8.25 7.49 1f0eA11 ILE 8 HA -0.04 0.26 0.98 -0.75 4.18 4.62 1f0eA11 ILE 8 HB -0.06 0.12 0.07 -0.04 1.89 1.98 1f0eA11 ILE 8 HG12 -0.01 0.09 -0.01 -0.04 1.49 1.53 1f0eA11 ILE 8 HG13 0.03 0.01 0.00 -0.04 1.21 1.21 1f0eA11 ILE 8 HG23 -0.01 -0.06 0.02 -0.04 0.93 0.84 1f0eA11 ILE 8 HD13 0.01 -0.03 0.04 -0.04 0.88 0.85 1f0eA11 PRO 9 HA -0.07 0.16 0.50 -0.51 4.44 4.52 1f0eA11 PRO 9 HB2 -0.28 0.03 0.01 -0.04 2.28 2.01 1f0eA11 PRO 9 HB3 -0.10 0.08 0.04 -0.04 2.02 2.00 1f0eA11 PRO 9 HG2 -0.15 0.03 0.00 -0.04 2.03 1.88 1f0eA11 PRO 9 HG3 -0.09 0.10 0.02 -0.04 2.03 2.02 1f0eA11 PRO 9 HD2 -0.06 0.06 0.23 -0.04 3.68 3.86 1f0eA11 PRO 9 HD3 -0.06 0.37 0.05 -0.04 3.65 3.98 1f0eA11 LYS 10 H -0.03 0.16 -0.23 -0.55 8.42 7.76 1f0eA11 LYS 10 HA 0.01 0.13 0.47 -0.75 4.32 4.18 1f0eA11 LYS 10 HB2 0.04 0.03 -0.03 -0.04 1.87 1.87 1f0eA11 LYS 10 HB3 0.03 0.05 0.07 -0.04 1.79 1.90 1f0eA11 LYS 10 HG2 -0.09 0.03 -0.06 -0.04 1.46 1.31 1f0eA11 LYS 10 HG3 -0.04 -0.02 0.06 -0.04 1.46 1.42 1f0eA11 LYS 10 HD2 -0.02 0.03 0.01 -0.04 1.69 1.67 1f0eA11 LYS 10 HD3 0.01 0.01 0.00 -0.04 1.68 1.66 1f0eA11 LYS 10 HE2 0.01 0.02 -0.00 -0.04 2.99 2.97 1f0eA11 LYS 10 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.94 1f0eA11 PHE 11 H 0.13 0.20 -0.53 -0.55 8.34 7.58 1f0eA11 PHE 11 HA -0.01 0.11 0.43 -0.75 4.62 4.39 1f0eA11 PHE 11 HB2 -0.14 0.05 0.11 -0.04 3.15 3.13 1f0eA11 PHE 11 HB3 -0.19 -0.00 0.13 -0.04 3.06 2.96 1f0eA11 PHE 11 HD2 -0.06 -0.01 -0.05 -0.04 7.28 7.12 1f0eA11 PHE 11 HE2 0.18 0.00 -0.01 -0.04 7.38 7.51 1f0eA11 PHE 11 HZ 0.17 0.01 -0.00 -0.04 7.32 7.45 1f0eA11 LEU 12 H 0.14 0.21 -0.06 -0.55 8.37 8.11 1f0eA11 LEU 12 HA 0.00 0.13 0.56 -0.75 4.35 4.28 1f0eA11 LEU 12 HB2 0.07 0.03 0.11 -0.04 1.64 1.81 1f0eA11 LEU 12 HB3 0.06 0.04 0.03 -0.04 1.64 1.73 1f0eA11 LEU 12 HG 0.10 0.01 -0.00 -0.04 1.64 1.70 1f0eA11 LEU 12 HD13 0.05 0.01 0.02 -0.04 0.93 0.97 1f0eA11 LEU 12 HD23 0.04 0.01 0.02 -0.04 0.89 0.92 1f0eA11 HIS 13 H 0.15 0.10 -0.72 -0.55 8.41 7.40 1f0eA11 HIS 13 HA -0.01 0.11 0.48 -0.75 4.63 4.46 1f0eA11 HIS 13 HB2 0.00 0.13 0.28 -0.04 3.26 3.63 1f0eA11 HIS 13 HB3 -0.00 0.00 -0.03 -0.04 3.20 3.13 1f0eA11 HIS 13 HD2 -0.00 -0.02 -0.04 -0.04 6.97 6.86 1f0eA11 HIS 13 HE1 0.00 -0.01 -0.02 -0.04 7.75 7.69 1f0eA11 SER 14 H 0.01 0.29 -0.44 -0.55 8.46 7.78 1f0eA11 SER 14 HA 0.01 0.08 0.59 -0.75 4.49 4.42 1f0eA11 SER 14 HB2 -0.02 0.01 0.09 -0.04 3.95 3.99 1f0eA11 SER 14 HB3 -0.09 0.20 0.15 -0.04 3.93 4.15 1f0eA11 ALA 15 H -0.05 0.15 -0.34 -0.55 8.40 7.62 1f0eA11 ALA 15 HA -0.05 0.10 0.45 -0.75 4.34 4.08 1f0eA11 ALA 15 HB3 -0.05 0.02 0.05 -0.04 1.41 1.39 1f0eA11 LYS 16 H -0.05 0.12 -0.43 -0.55 8.42 7.50 1f0eA11 LYS 16 HA -0.05 0.11 0.51 -0.75 4.32 4.14 1f0eA11 LYS 16 HB2 -0.12 0.04 0.11 -0.04 1.87 1.87 1f0eA11 LYS 16 HB3 -0.13 -0.00 -0.03 -0.04 1.79 1.59 1f0eA11 LYS 16 HG2 -0.04 -0.02 -0.03 -0.04 1.46 1.33 1f0eA11 LYS 16 HG3 -0.07 -0.04 0.01 -0.04 1.46 1.33 1f0eA11 LYS 16 HD2 -0.05 0.04 0.11 -0.04 1.69 1.74 1f0eA11 LYS 16 HD3 -0.04 0.02 0.02 -0.04 1.68 1.64 1f0eA11 LYS 16 HE2 -0.03 -0.02 0.00 -0.04 2.99 2.90 1f0eA11 LYS 16 HE3 -0.04 -0.01 0.02 -0.04 2.99 2.91 1f0eA11 LYS 17 H -0.03 0.02 -0.59 -0.55 8.42 7.27 1f0eA11 LYS 17 HA 0.03 0.09 0.54 -0.75 4.32 4.22 1f0eA11 LYS 17 HB2 0.03 -0.01 0.24 -0.04 1.87 2.10 1f0eA11 LYS 17 HB3 0.07 -0.02 0.10 -0.04 1.79 1.90 1f0eA11 LYS 17 HG2 -0.09 -0.06 -0.04 -0.04 1.46 1.24 1f0eA11 LYS 17 HG3 -0.01 0.05 0.10 -0.04 1.46 1.56 1f0eA11 LYS 17 HD2 0.00 0.01 0.00 -0.04 1.69 1.67 1f0eA11 LYS 17 HD3 -0.04 -0.03 -0.01 -0.04 1.68 1.56 1f0eA11 LYS 17 HE2 0.02 -0.01 0.01 -0.04 2.99 2.97 1f0eA11 LYS 17 HE3 0.01 -0.01 0.00 -0.04 2.99 2.96 1f0eA11 PHE 18 H 0.14 0.15 0.03 -0.55 8.34 8.10 1f0eA11 PHE 18 HA -0.03 0.25 0.66 -0.75 4.62 4.75 1f0eA11 PHE 18 HB2 -0.02 -0.05 -0.10 -0.04 3.15 2.93 1f0eA11 PHE 18 HB3 -0.02 -0.01 0.06 -0.04 3.06 3.05 1f0eA11 PHE 18 HD2 -0.02 0.04 -0.06 -0.04 7.28 7.20 1f0eA11 PHE 18 HE2 -0.01 -0.02 0.00 -0.04 7.38 7.31 1f0eA11 PHE 18 HZ -0.01 -0.02 0.00 -0.04 7.32 7.25