============================================================================= 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 -12.226 -1.178 -4.950 -99.200 -91.000 TRP6 2 1.020 -10.549 -1.369 -6.652 -99.200 -91.000 PHE 5 1.000 -7.884 1.900 6.565 -99.200 -91.000 PHE 11 1.000 5.994 -4.424 6.648 -99.200 -91.000 HIS 13 0.900 5.738 3.982 -0.959 -99.200 -91.000 PHE 18 1.000 15.224 1.853 4.788 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f0eA10 LYS 1 HA 0.13 -0.10 0.21 -0.75 4.32 3.80 1f0eA10 LYS 1 HB2 0.04 -0.00 0.12 -0.04 1.87 2.00 1f0eA10 LYS 1 HB3 0.07 0.02 0.05 -0.04 1.79 1.89 1f0eA10 LYS 1 HG2 0.04 0.02 0.03 -0.04 1.46 1.51 1f0eA10 LYS 1 HG3 0.07 -0.03 0.05 -0.04 1.46 1.51 1f0eA10 LYS 1 HD2 0.03 0.00 0.04 -0.04 1.69 1.72 1f0eA10 LYS 1 HD3 0.03 0.01 0.02 -0.04 1.68 1.71 1f0eA10 LYS 1 HE2 0.06 -0.04 0.03 -0.04 2.99 3.01 1f0eA10 LYS 1 HE3 0.04 0.00 0.02 -0.04 2.99 3.01 1f0eA10 TRP 2 H 0.25 -0.00 0.02 -0.55 7.97 7.69 1f0eA10 TRP 2 HA 0.02 0.22 0.65 -0.75 4.62 4.75 1f0eA10 TRP 2 HB2 0.02 0.18 -0.33 -0.04 3.23 3.06 1f0eA10 TRP 2 HB3 0.02 -0.19 0.14 -0.04 3.23 3.16 1f0eA10 TRP 2 HD1 0.01 0.05 0.07 -0.04 7.22 7.32 1f0eA10 TRP 2 HE1 0.01 0.02 0.00 -0.04 10.20 10.19 1f0eA10 TRP 2 HE3 0.01 -0.02 -0.01 -0.04 7.59 7.53 1f0eA10 TRP 2 HZ2 0.01 0.01 0.00 -0.04 7.44 7.42 1f0eA10 TRP 2 HZ3 0.01 0.02 -0.01 -0.04 7.13 7.10 1f0eA10 TRP 2 HH2 0.01 0.01 -0.00 -0.04 7.19 7.17 1f0eA10 LYS 3 H -0.37 0.22 0.10 -0.55 8.42 7.81 1f0eA10 LYS 3 HA -0.07 0.26 0.90 -0.75 4.32 4.66 1f0eA10 LYS 3 HB2 -0.82 0.04 0.09 -0.04 1.87 1.14 1f0eA10 LYS 3 HB3 -0.29 0.00 0.19 -0.04 1.79 1.66 1f0eA10 LYS 3 HG2 -0.17 0.04 -0.02 -0.04 1.46 1.27 1f0eA10 LYS 3 HG3 -0.13 0.13 -0.39 -0.04 1.46 1.03 1f0eA10 LYS 3 HD2 -0.59 -0.03 -0.10 -0.04 1.69 0.93 1f0eA10 LYS 3 HD3 -0.66 0.01 -0.02 -0.04 1.68 0.98 1f0eA10 LYS 3 HE2 -0.00 0.03 -0.05 -0.04 2.99 2.92 1f0eA10 LYS 3 HE3 0.11 0.02 -0.03 -0.04 2.99 3.05 1f0eA10 LEU 4 H 0.07 0.17 -0.12 -0.55 8.37 7.94 1f0eA10 LEU 4 HA -0.05 0.15 0.52 -0.75 4.35 4.21 1f0eA10 LEU 4 HB2 0.06 0.06 0.02 -0.04 1.64 1.73 1f0eA10 LEU 4 HB3 0.02 0.09 0.05 -0.04 1.64 1.75 1f0eA10 LEU 4 HG 0.13 -0.19 0.02 -0.04 1.64 1.56 1f0eA10 LEU 4 HD13 0.22 0.02 0.01 -0.04 0.93 1.14 1f0eA10 LEU 4 HD23 0.17 0.04 -0.02 -0.04 0.89 1.04 1f0eA10 PHE 5 H 0.18 0.10 -0.13 -0.55 8.34 7.93 1f0eA10 PHE 5 HA -0.02 0.11 0.38 -0.75 4.62 4.34 1f0eA10 PHE 5 HB2 -0.00 -0.04 0.09 -0.04 3.15 3.16 1f0eA10 PHE 5 HB3 -0.02 0.06 -0.06 -0.04 3.06 3.00 1f0eA10 PHE 5 HD2 -0.01 0.00 0.07 -0.04 7.28 7.31 1f0eA10 PHE 5 HE2 -0.01 0.01 0.02 -0.04 7.38 7.37 1f0eA10 PHE 5 HZ -0.01 0.01 0.02 -0.04 7.32 7.30 1f0eA10 LYS 6 H 0.04 -0.04 -0.94 -0.55 8.42 6.93 1f0eA10 LYS 6 HA 0.05 0.22 0.85 -0.75 4.32 4.68 1f0eA10 LYS 6 HB2 0.02 -0.01 -0.10 -0.04 1.87 1.74 1f0eA10 LYS 6 HB3 -0.04 0.05 0.04 -0.04 1.79 1.80 1f0eA10 LYS 6 HG2 -0.02 0.02 0.09 -0.04 1.46 1.51 1f0eA10 LYS 6 HG3 -0.02 -0.01 0.01 -0.04 1.46 1.39 1f0eA10 LYS 6 HD2 -0.09 0.05 -0.18 -0.04 1.69 1.44 1f0eA10 LYS 6 HD3 -0.06 -0.01 -0.09 -0.04 1.68 1.48 1f0eA10 LYS 6 HE2 -0.05 -0.01 -0.01 -0.04 2.99 2.87 1f0eA10 LYS 6 HE3 -0.09 -0.01 -0.02 -0.04 2.99 2.83 1f0eA10 LYS 7 H -0.06 0.13 0.08 -0.55 8.42 8.02 1f0eA10 LYS 7 HA -0.06 0.13 0.64 -0.75 4.32 4.28 1f0eA10 LYS 7 HB2 -0.15 -0.02 0.09 -0.04 1.87 1.74 1f0eA10 LYS 7 HB3 -0.15 0.15 0.21 -0.04 1.79 1.95 1f0eA10 LYS 7 HG2 -0.07 -0.00 -0.17 -0.04 1.46 1.18 1f0eA10 LYS 7 HG3 -0.08 -0.00 0.11 -0.04 1.46 1.45 1f0eA10 LYS 7 HD2 -0.09 0.00 -0.01 -0.04 1.69 1.55 1f0eA10 LYS 7 HD3 -0.24 0.00 -0.01 -0.04 1.68 1.40 1f0eA10 LYS 7 HE2 -0.16 0.00 -0.18 -0.04 2.99 2.61 1f0eA10 LYS 7 HE3 -0.05 0.01 -0.06 -0.04 2.99 2.84 1f0eA10 ILE 8 H -0.05 0.22 -0.25 -0.55 8.25 7.62 1f0eA10 ILE 8 HA -0.06 0.01 0.38 -0.75 4.18 3.75 1f0eA10 ILE 8 HB -0.14 0.17 0.13 -0.04 1.89 2.01 1f0eA10 ILE 8 HG12 -0.13 -0.02 -0.04 -0.04 1.49 1.26 1f0eA10 ILE 8 HG13 -0.08 -0.09 -0.31 -0.04 1.21 0.69 1f0eA10 ILE 8 HG23 -0.10 -0.03 -0.08 -0.04 0.93 0.68 1f0eA10 ILE 8 HD13 -0.14 0.00 -0.05 -0.04 0.88 0.65 1f0eA10 PRO 9 HA 0.03 0.09 0.56 -0.51 4.44 4.62 1f0eA10 PRO 9 HB2 0.06 -0.09 0.24 -0.04 2.28 2.44 1f0eA10 PRO 9 HB3 0.02 0.09 0.16 -0.04 2.02 2.26 1f0eA10 PRO 9 HG2 0.02 -0.02 0.13 -0.04 2.03 2.12 1f0eA10 PRO 9 HG3 0.01 0.06 0.14 -0.04 2.03 2.20 1f0eA10 PRO 9 HD2 -0.04 0.02 0.12 -0.04 3.68 3.74 1f0eA10 PRO 9 HD3 -0.03 0.29 0.26 -0.04 3.65 4.13 1f0eA10 LYS 10 H 0.03 0.54 -0.06 -0.55 8.42 8.39 1f0eA10 LYS 10 HA 0.07 0.16 0.59 -0.75 4.32 4.39 1f0eA10 LYS 10 HB2 0.00 0.10 0.04 -0.04 1.87 1.97 1f0eA10 LYS 10 HB3 0.09 0.03 -0.05 -0.04 1.79 1.82 1f0eA10 LYS 10 HG2 -0.07 0.01 -0.03 -0.04 1.46 1.33 1f0eA10 LYS 10 HG3 -0.07 0.03 -0.06 -0.04 1.46 1.32 1f0eA10 LYS 10 HD2 0.06 -0.01 -0.03 -0.04 1.69 1.68 1f0eA10 LYS 10 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 1f0eA10 LYS 10 HE2 -0.04 0.01 -0.02 -0.04 2.99 2.90 1f0eA10 LYS 10 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 1f0eA10 PHE 11 H 0.22 0.16 0.02 -0.55 8.34 8.19 1f0eA10 PHE 11 HA 0.02 0.16 0.49 -0.75 4.62 4.54 1f0eA10 PHE 11 HB2 0.00 0.01 0.15 -0.04 3.15 3.28 1f0eA10 PHE 11 HB3 0.00 0.05 -0.03 -0.04 3.06 3.04 1f0eA10 PHE 11 HD2 -0.00 -0.01 -0.04 -0.04 7.28 7.19 1f0eA10 PHE 11 HE2 -0.01 0.02 -0.01 -0.04 7.38 7.33 1f0eA10 PHE 11 HZ -0.02 0.01 -0.00 -0.04 7.32 7.27 1f0eA10 LEU 12 H 0.16 0.07 -0.28 -0.55 8.37 7.78 1f0eA10 LEU 12 HA 0.03 0.14 0.51 -0.75 4.35 4.27 1f0eA10 LEU 12 HB2 0.09 -0.05 0.07 -0.04 1.64 1.72 1f0eA10 LEU 12 HB3 0.07 0.08 -0.04 -0.04 1.64 1.70 1f0eA10 LEU 12 HG 0.03 0.02 0.06 -0.04 1.64 1.70 1f0eA10 LEU 12 HD13 0.08 -0.03 -0.09 -0.04 0.93 0.85 1f0eA10 LEU 12 HD23 0.04 0.02 0.01 -0.04 0.89 0.92 1f0eA10 HIS 13 H 0.18 0.09 -0.55 -0.55 8.41 7.58 1f0eA10 HIS 13 HA 0.02 0.07 0.43 -0.75 4.63 4.40 1f0eA10 HIS 13 HB2 0.03 0.31 0.27 -0.04 3.26 3.84 1f0eA10 HIS 13 HB3 0.04 0.12 0.09 -0.04 3.20 3.40 1f0eA10 HIS 13 HD2 0.02 -0.00 0.03 -0.04 6.97 6.97 1f0eA10 HIS 13 HE1 0.01 0.00 -0.01 -0.04 7.75 7.71 1f0eA10 SER 14 H 0.08 0.22 -0.59 -0.55 8.46 7.62 1f0eA10 SER 14 HA 0.09 0.12 0.51 -0.75 4.49 4.45 1f0eA10 SER 14 HB2 -0.07 0.14 0.09 -0.04 3.95 4.07 1f0eA10 SER 14 HB3 -0.02 -0.02 0.02 -0.04 3.93 3.87 1f0eA10 ALA 15 H -0.02 0.18 -0.51 -0.55 8.40 7.51 1f0eA10 ALA 15 HA -0.03 0.08 0.48 -0.75 4.34 4.12 1f0eA10 ALA 15 HB3 -0.04 0.01 0.11 -0.04 1.41 1.46 1f0eA10 LYS 16 H -0.03 0.30 -0.15 -0.55 8.42 7.99 1f0eA10 LYS 16 HA -0.02 0.10 0.52 -0.75 4.32 4.17 1f0eA10 LYS 16 HB2 -0.07 0.06 0.13 -0.04 1.87 1.95 1f0eA10 LYS 16 HB3 -0.08 0.03 -0.03 -0.04 1.79 1.67 1f0eA10 LYS 16 HG2 -0.02 0.01 0.05 -0.04 1.46 1.46 1f0eA10 LYS 16 HG3 -0.02 -0.01 0.02 -0.04 1.46 1.41 1f0eA10 LYS 16 HD2 -0.01 -0.02 0.01 -0.04 1.69 1.62 1f0eA10 LYS 16 HD3 -0.04 0.02 0.01 -0.04 1.68 1.62 1f0eA10 LYS 16 HE2 -0.02 0.03 0.05 -0.04 2.99 3.00 1f0eA10 LYS 16 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.94 1f0eA10 LYS 17 H -0.03 0.08 -0.60 -0.55 8.42 7.32 1f0eA10 LYS 17 HA -0.09 0.08 0.50 -0.75 4.32 4.05 1f0eA10 LYS 17 HB2 -0.14 0.19 0.15 -0.04 1.87 2.02 1f0eA10 LYS 17 HB3 0.05 0.01 0.04 -0.04 1.79 1.85 1f0eA10 LYS 17 HG2 -0.09 -0.03 0.06 -0.04 1.46 1.36 1f0eA10 LYS 17 HG3 -0.11 0.00 0.13 -0.04 1.46 1.44 1f0eA10 LYS 17 HD2 -0.06 -0.03 0.02 -0.04 1.69 1.57 1f0eA10 LYS 17 HD3 -0.06 0.06 0.00 -0.04 1.68 1.64 1f0eA10 LYS 17 HE2 0.07 -0.03 -0.01 -0.04 2.99 2.97 1f0eA10 LYS 17 HE3 -0.01 0.00 0.01 -0.04 2.99 2.95 1f0eA10 PHE 18 H 0.11 0.14 -0.86 -0.55 8.34 7.18 1f0eA10 PHE 18 HA -0.04 0.17 0.68 -0.75 4.62 4.68 1f0eA10 PHE 18 HB2 -0.06 0.30 0.05 -0.04 3.15 3.39 1f0eA10 PHE 18 HB3 -0.05 -0.06 0.06 -0.04 3.06 2.98 1f0eA10 PHE 18 HD2 -0.04 0.03 -0.06 -0.04 7.28 7.17 1f0eA10 PHE 18 HE2 -0.02 -0.04 -0.01 -0.04 7.38 7.26 1f0eA10 PHE 18 HZ -0.02 -0.04 -0.00 -0.04 7.32 7.21