============================================================================= 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 -13.928 -3.785 -2.639 -99.200 -91.000 TRP6 2 1.020 -13.938 -6.173 -2.437 -99.200 -91.000 PHE 5 1.000 -2.696 -3.604 -4.843 -99.200 -91.000 PHE 11 1.000 7.151 6.543 6.522 -99.200 -91.000 HIS 13 0.900 4.797 -1.116 -0.070 -99.200 -91.000 PHE 18 1.000 17.261 -2.206 -0.283 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f0eA16 LYS 1 HA 0.09 0.02 0.19 -0.75 4.32 3.87 1f0eA16 LYS 1 HB2 0.13 -0.08 0.06 -0.04 1.87 1.94 1f0eA16 LYS 1 HB3 0.13 0.03 -0.04 -0.04 1.79 1.87 1f0eA16 LYS 1 HG2 0.06 0.02 0.02 -0.04 1.46 1.53 1f0eA16 LYS 1 HG3 0.06 -0.00 0.04 -0.04 1.46 1.51 1f0eA16 LYS 1 HD2 0.05 0.00 0.01 -0.04 1.69 1.71 1f0eA16 LYS 1 HD3 0.06 -0.00 0.00 -0.04 1.68 1.70 1f0eA16 LYS 1 HE2 0.03 0.01 0.01 -0.04 2.99 3.00 1f0eA16 LYS 1 HE3 0.03 0.01 0.00 -0.04 2.99 2.99 1f0eA16 TRP 2 H 0.23 0.19 0.07 -0.55 7.97 7.92 1f0eA16 TRP 2 HA 0.02 0.21 0.87 -0.75 4.62 4.98 1f0eA16 TRP 2 HB2 0.01 0.03 -0.09 -0.04 3.23 3.14 1f0eA16 TRP 2 HB3 0.02 0.01 0.03 -0.04 3.23 3.25 1f0eA16 TRP 2 HD1 0.02 -0.00 0.02 -0.04 7.22 7.21 1f0eA16 TRP 2 HE1 0.02 -0.00 0.04 -0.04 10.20 10.22 1f0eA16 TRP 2 HE3 0.01 0.09 0.06 -0.04 7.59 7.72 1f0eA16 TRP 2 HZ2 0.02 -0.00 0.03 -0.04 7.44 7.44 1f0eA16 TRP 2 HZ3 0.01 0.01 0.03 -0.04 7.13 7.14 1f0eA16 TRP 2 HH2 0.02 -0.00 0.02 -0.04 7.19 7.18 1f0eA16 LYS 3 H 0.06 0.25 -0.11 -0.55 8.42 8.06 1f0eA16 LYS 3 HA -0.10 0.19 0.83 -0.75 4.32 4.49 1f0eA16 LYS 3 HB2 0.03 -0.04 0.15 -0.04 1.87 1.96 1f0eA16 LYS 3 HB3 0.06 0.11 -0.03 -0.04 1.79 1.88 1f0eA16 LYS 3 HG2 0.07 0.02 0.06 -0.04 1.46 1.57 1f0eA16 LYS 3 HG3 0.06 0.06 0.01 -0.04 1.46 1.56 1f0eA16 LYS 3 HD2 0.13 0.06 -0.08 -0.04 1.69 1.76 1f0eA16 LYS 3 HD3 0.23 -0.13 -0.24 -0.04 1.68 1.49 1f0eA16 LYS 3 HE2 0.12 -0.01 0.02 -0.04 2.99 3.08 1f0eA16 LYS 3 HE3 0.08 0.04 -0.01 -0.04 2.99 3.06 1f0eA16 LEU 4 H -0.11 0.27 -0.10 -0.55 8.37 7.88 1f0eA16 LEU 4 HA -0.01 0.18 0.57 -0.75 4.35 4.33 1f0eA16 LEU 4 HB2 -0.11 0.01 0.05 -0.04 1.64 1.55 1f0eA16 LEU 4 HB3 -0.07 0.05 0.01 -0.04 1.64 1.59 1f0eA16 LEU 4 HG -0.02 0.04 -0.10 -0.04 1.64 1.52 1f0eA16 LEU 4 HD13 -0.06 -0.02 -0.19 -0.04 0.93 0.62 1f0eA16 LEU 4 HD23 -0.04 0.02 -0.03 -0.04 0.89 0.81 1f0eA16 PHE 5 H 0.05 0.09 -0.10 -0.55 8.34 7.83 1f0eA16 PHE 5 HA -0.07 0.15 0.46 -0.75 4.62 4.40 1f0eA16 PHE 5 HB2 -0.13 -0.03 0.08 -0.04 3.15 3.03 1f0eA16 PHE 5 HB3 -0.10 0.05 -0.05 -0.04 3.06 2.92 1f0eA16 PHE 5 HD2 -0.08 0.01 0.11 -0.04 7.28 7.28 1f0eA16 PHE 5 HE2 -0.05 0.01 0.01 -0.04 7.38 7.31 1f0eA16 PHE 5 HZ -0.03 0.01 0.00 -0.04 7.32 7.27 1f0eA16 LYS 6 H 0.07 0.01 -0.82 -0.55 8.42 7.12 1f0eA16 LYS 6 HA 0.02 0.24 0.83 -0.75 4.32 4.66 1f0eA16 LYS 6 HB2 0.02 0.07 -0.03 -0.04 1.87 1.88 1f0eA16 LYS 6 HB3 0.00 0.03 0.07 -0.04 1.79 1.84 1f0eA16 LYS 6 HG2 0.02 -0.24 -0.25 -0.04 1.46 0.94 1f0eA16 LYS 6 HG3 -0.01 0.04 -0.06 -0.04 1.46 1.40 1f0eA16 LYS 6 HD2 -0.07 0.21 -0.24 -0.04 1.69 1.55 1f0eA16 LYS 6 HD3 -0.14 -0.03 -0.22 -0.04 1.68 1.25 1f0eA16 LYS 6 HE2 -0.04 -0.01 -0.03 -0.04 2.99 2.86 1f0eA16 LYS 6 HE3 -0.05 0.02 -0.01 -0.04 2.99 2.91 1f0eA16 LYS 7 H 0.04 0.02 -0.16 -0.55 8.42 7.76 1f0eA16 LYS 7 HA 0.02 0.16 0.75 -0.75 4.32 4.50 1f0eA16 LYS 7 HB2 0.03 -0.01 0.06 -0.04 1.87 1.90 1f0eA16 LYS 7 HB3 0.02 0.05 0.19 -0.04 1.79 2.01 1f0eA16 LYS 7 HG2 0.02 -0.02 -0.05 -0.04 1.46 1.37 1f0eA16 LYS 7 HG3 0.02 -0.02 0.18 -0.04 1.46 1.61 1f0eA16 LYS 7 HD2 0.03 -0.01 0.03 -0.04 1.69 1.69 1f0eA16 LYS 7 HD3 0.03 0.01 -0.00 -0.04 1.68 1.68 1f0eA16 LYS 7 HE2 0.02 -0.02 0.01 -0.04 2.99 2.96 1f0eA16 LYS 7 HE3 0.02 -0.02 0.02 -0.04 2.99 2.97 1f0eA16 ILE 8 H 0.03 0.04 -0.29 -0.55 8.25 7.48 1f0eA16 ILE 8 HA 0.01 0.07 0.45 -0.75 4.18 3.95 1f0eA16 ILE 8 HB 0.00 0.21 0.13 -0.04 1.89 2.19 1f0eA16 ILE 8 HG12 -0.04 -0.03 -0.08 -0.04 1.49 1.30 1f0eA16 ILE 8 HG13 0.01 0.04 -0.13 -0.04 1.21 1.09 1f0eA16 ILE 8 HG23 -0.05 -0.02 -0.17 -0.04 0.93 0.65 1f0eA16 ILE 8 HD13 -0.00 -0.00 0.01 -0.04 0.88 0.84 1f0eA16 PRO 9 HA 0.06 0.12 0.49 -0.51 4.44 4.61 1f0eA16 PRO 9 HB2 0.14 -0.20 0.14 -0.04 2.28 2.32 1f0eA16 PRO 9 HB3 0.09 0.12 0.15 -0.04 2.02 2.34 1f0eA16 PRO 9 HG2 0.06 -0.05 0.18 -0.04 2.03 2.17 1f0eA16 PRO 9 HG3 0.06 0.09 0.13 -0.04 2.03 2.27 1f0eA16 PRO 9 HD2 0.04 0.07 0.21 -0.04 3.68 3.95 1f0eA16 PRO 9 HD3 0.03 0.29 0.29 -0.04 3.65 4.22 1f0eA16 LYS 10 H 0.05 0.30 0.18 -0.55 8.42 8.39 1f0eA16 LYS 10 HA -0.01 0.09 0.45 -0.75 4.32 4.09 1f0eA16 LYS 10 HB2 -0.03 0.12 0.09 -0.04 1.87 2.01 1f0eA16 LYS 10 HB3 0.04 0.02 0.04 -0.04 1.79 1.85 1f0eA16 LYS 10 HG2 0.04 0.02 0.06 -0.04 1.46 1.53 1f0eA16 LYS 10 HG3 0.02 -0.07 0.08 -0.04 1.46 1.44 1f0eA16 LYS 10 HD2 -0.18 0.00 -0.04 -0.04 1.69 1.43 1f0eA16 LYS 10 HD3 -0.08 0.06 -0.02 -0.04 1.68 1.60 1f0eA16 LYS 10 HE2 -0.02 0.02 -0.01 -0.04 2.99 2.95 1f0eA16 LYS 10 HE3 -0.00 -0.00 0.00 -0.04 2.99 2.95 1f0eA16 PHE 11 H 0.21 0.04 -0.63 -0.55 8.34 7.40 1f0eA16 PHE 11 HA 0.03 0.16 0.46 -0.75 4.62 4.52 1f0eA16 PHE 11 HB2 0.02 0.08 0.07 -0.04 3.15 3.27 1f0eA16 PHE 11 HB3 0.03 -0.05 0.13 -0.04 3.06 3.12 1f0eA16 PHE 11 HD2 0.02 0.01 -0.04 -0.04 7.28 7.23 1f0eA16 PHE 11 HE2 0.01 0.02 -0.04 -0.04 7.38 7.33 1f0eA16 PHE 11 HZ 0.00 0.02 -0.03 -0.04 7.32 7.28 1f0eA16 LEU 12 H -0.43 0.15 0.04 -0.55 8.37 7.59 1f0eA16 LEU 12 HA -0.67 0.17 0.56 -0.75 4.35 3.66 1f0eA16 LEU 12 HB2 -0.43 0.04 0.11 -0.04 1.64 1.32 1f0eA16 LEU 12 HB3 -1.38 0.02 0.08 -0.04 1.64 0.31 1f0eA16 LEU 12 HG -0.19 -0.09 0.08 -0.04 1.64 1.40 1f0eA16 LEU 12 HD13 -0.10 0.02 -0.26 -0.04 0.93 0.55 1f0eA16 LEU 12 HD23 -0.05 0.01 0.02 -0.04 0.89 0.83 1f0eA16 HIS 13 H 0.02 0.10 -0.49 -0.55 8.41 7.50 1f0eA16 HIS 13 HA -0.07 0.10 0.47 -0.75 4.63 4.38 1f0eA16 HIS 13 HB2 -0.03 0.09 0.08 -0.04 3.26 3.36 1f0eA16 HIS 13 HB3 -0.01 -0.07 0.15 -0.04 3.20 3.23 1f0eA16 HIS 13 HD2 -0.03 0.00 -0.06 -0.04 6.97 6.84 1f0eA16 HIS 13 HE1 0.02 0.02 -0.10 -0.04 7.75 7.65 1f0eA16 SER 14 H 0.12 0.28 -0.42 -0.55 8.46 7.89 1f0eA16 SER 14 HA 0.17 0.06 0.35 -0.75 4.49 4.32 1f0eA16 SER 14 HB2 0.13 -0.01 0.10 -0.04 3.95 4.12 1f0eA16 SER 14 HB3 0.11 0.29 0.14 -0.04 3.93 4.43 1f0eA16 ALA 15 H -0.06 0.12 -0.83 -0.55 8.40 7.09 1f0eA16 ALA 15 HA -0.01 0.10 0.48 -0.75 4.34 4.15 1f0eA16 ALA 15 HB3 -0.11 0.06 0.06 -0.04 1.41 1.37 1f0eA16 LYS 16 H -0.12 0.26 -0.21 -0.55 8.42 7.79 1f0eA16 LYS 16 HA -0.04 0.09 0.54 -0.75 4.32 4.16 1f0eA16 LYS 16 HB2 -0.13 0.01 0.13 -0.04 1.87 1.83 1f0eA16 LYS 16 HB3 -0.24 0.07 0.05 -0.04 1.79 1.63 1f0eA16 LYS 16 HG2 -0.10 0.01 0.04 -0.04 1.46 1.37 1f0eA16 LYS 16 HG3 -0.06 -0.01 0.07 -0.04 1.46 1.42 1f0eA16 LYS 16 HD2 -0.07 -0.02 0.01 -0.04 1.69 1.57 1f0eA16 LYS 16 HD3 -0.11 -0.00 0.01 -0.04 1.68 1.53 1f0eA16 LYS 16 HE2 -0.10 0.01 -0.02 -0.04 2.99 2.84 1f0eA16 LYS 16 HE3 -0.06 -0.00 0.00 -0.04 2.99 2.89 1f0eA16 LYS 17 H -0.10 0.22 -0.41 -0.55 8.42 7.57 1f0eA16 LYS 17 HA -0.08 0.08 0.52 -0.75 4.32 4.09 1f0eA16 LYS 17 HB2 -0.15 -0.03 0.02 -0.04 1.87 1.67 1f0eA16 LYS 17 HB3 0.01 0.02 0.08 -0.04 1.79 1.85 1f0eA16 LYS 17 HG2 0.03 0.04 -0.16 -0.04 1.46 1.33 1f0eA16 LYS 17 HG3 0.03 -0.03 0.06 -0.04 1.46 1.47 1f0eA16 LYS 17 HD2 0.15 -0.03 -0.03 -0.04 1.69 1.74 1f0eA16 LYS 17 HD3 0.17 -0.03 -0.04 -0.04 1.68 1.74 1f0eA16 LYS 17 HE2 0.08 0.01 -0.04 -0.04 2.99 3.00 1f0eA16 LYS 17 HE3 0.05 0.02 -0.05 -0.04 2.99 2.96 1f0eA16 PHE 18 H 0.14 0.15 -0.66 -0.55 8.34 7.41 1f0eA16 PHE 18 HA -0.01 0.01 0.12 -0.75 4.62 3.99 1f0eA16 PHE 18 HB2 -0.02 0.02 0.10 -0.04 3.15 3.21 1f0eA16 PHE 18 HB3 -0.04 0.16 0.00 -0.04 3.06 3.14 1f0eA16 PHE 18 HD2 -0.01 0.02 0.01 -0.04 7.28 7.25 1f0eA16 PHE 18 HE2 -0.01 -0.03 0.01 -0.04 7.38 7.31 1f0eA16 PHE 18 HZ -0.01 -0.03 0.01 -0.04 7.32 7.25