============================================================================= 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 -15.545 -1.109 0.089 -99.200 -91.000 TRP6 2 1.020 -16.705 0.922 -0.432 -99.200 -91.000 PHE 5 1.000 -6.800 3.332 6.062 -99.200 -91.000 PHE 10 1.000 2.008 -3.691 -3.944 -99.200 -91.000 HIS 12 0.900 4.490 1.666 4.984 -99.200 -91.000 PHE 17 1.000 12.517 -4.418 -1.128 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f0fA18 LYS 1 HA -0.27 -0.06 0.18 -0.75 4.32 3.42 1f0fA18 LYS 1 HB2 -0.12 0.00 0.08 -0.04 1.87 1.79 1f0fA18 LYS 1 HB3 -0.16 -0.00 0.13 -0.04 1.79 1.72 1f0fA18 LYS 1 HG2 0.01 -0.06 0.08 -0.04 1.46 1.45 1f0fA18 LYS 1 HG3 0.11 -0.02 -0.05 -0.04 1.46 1.47 1f0fA18 LYS 1 HD2 0.07 0.00 -0.00 -0.04 1.69 1.71 1f0fA18 LYS 1 HD3 -0.04 0.02 0.03 -0.04 1.68 1.64 1f0fA18 LYS 1 HE2 0.01 0.02 0.01 -0.04 2.99 2.99 1f0fA18 LYS 1 HE3 -0.01 -0.03 0.02 -0.04 2.99 2.93 1f0fA18 TRP 2 H -0.35 0.09 0.09 -0.55 7.97 7.26 1f0fA18 TRP 2 HA -0.02 0.02 0.35 -0.75 4.62 4.22 1f0fA18 TRP 2 HB2 -0.01 0.13 -0.50 -0.04 3.23 2.80 1f0fA18 TRP 2 HB3 0.00 -0.15 0.14 -0.04 3.23 3.17 1f0fA18 TRP 2 HD1 -0.01 -0.00 0.08 -0.04 7.22 7.25 1f0fA18 TRP 2 HE1 -0.01 0.02 0.02 -0.04 10.20 10.19 1f0fA18 TRP 2 HE3 -0.00 0.01 -0.12 -0.04 7.59 7.43 1f0fA18 TRP 2 HZ2 -0.00 0.01 0.00 -0.04 7.44 7.41 1f0fA18 TRP 2 HZ3 -0.00 0.01 -0.03 -0.04 7.13 7.07 1f0fA18 TRP 2 HH2 -0.00 0.01 -0.01 -0.04 7.19 7.15 1f0fA18 LYS 3 H 0.27 0.13 0.09 -0.55 8.42 8.35 1f0fA18 LYS 3 HA 0.10 0.26 0.90 -0.75 4.32 4.83 1f0fA18 LYS 3 HB2 0.11 0.01 0.15 -0.04 1.87 2.10 1f0fA18 LYS 3 HB3 0.09 -0.04 0.23 -0.04 1.79 2.03 1f0fA18 LYS 3 HG2 0.06 0.03 -0.01 -0.04 1.46 1.50 1f0fA18 LYS 3 HG3 0.08 0.06 -0.43 -0.04 1.46 1.13 1f0fA18 LYS 3 HD2 0.09 -0.02 -0.02 -0.04 1.69 1.69 1f0fA18 LYS 3 HD3 0.06 0.01 0.00 -0.04 1.68 1.71 1f0fA18 LYS 3 HE2 0.04 0.01 -0.02 -0.04 2.99 2.98 1f0fA18 LYS 3 HE3 0.04 0.03 -0.05 -0.04 2.99 2.97 1f0fA18 LEU 4 H 0.19 0.43 -0.10 -0.55 8.37 8.34 1f0fA18 LEU 4 HA 0.09 0.12 0.63 -0.75 4.35 4.44 1f0fA18 LEU 4 HB2 0.22 0.12 0.10 -0.04 1.64 2.04 1f0fA18 LEU 4 HB3 0.16 0.03 0.06 -0.04 1.64 1.85 1f0fA18 LEU 4 HG 0.02 -0.06 -0.04 -0.04 1.64 1.53 1f0fA18 LEU 4 HD13 0.06 0.03 -0.02 -0.04 0.93 0.96 1f0fA18 LEU 4 HD23 -0.01 0.01 0.03 -0.04 0.89 0.88 1f0fA18 PHE 5 H 0.35 0.19 -0.20 -0.55 8.34 8.12 1f0fA18 PHE 5 HA 0.02 0.12 0.46 -0.75 4.62 4.46 1f0fA18 PHE 5 HB2 0.03 0.03 0.08 -0.04 3.15 3.25 1f0fA18 PHE 5 HB3 0.01 0.04 0.03 -0.04 3.06 3.10 1f0fA18 PHE 5 HD2 0.03 -0.08 -0.09 -0.04 7.28 7.10 1f0fA18 PHE 5 HE2 0.03 0.01 -0.01 -0.04 7.38 7.36 1f0fA18 PHE 5 HZ 0.02 0.01 -0.00 -0.04 7.32 7.31 1f0fA18 LYS 6 H 0.16 0.21 -0.69 -0.55 8.42 7.55 1f0fA18 LYS 6 HA 0.08 0.12 0.51 -0.75 4.32 4.28 1f0fA18 LYS 6 HB2 0.09 0.25 0.14 -0.04 1.87 2.32 1f0fA18 LYS 6 HB3 0.08 0.02 -0.03 -0.04 1.79 1.82 1f0fA18 LYS 6 HG2 0.07 0.02 0.03 -0.04 1.46 1.54 1f0fA18 LYS 6 HG3 0.08 -0.01 0.01 -0.04 1.46 1.50 1f0fA18 LYS 6 HD2 0.08 -0.03 0.01 -0.04 1.69 1.71 1f0fA18 LYS 6 HD3 0.07 0.06 0.08 -0.04 1.68 1.85 1f0fA18 LYS 6 HE2 0.05 0.01 0.01 -0.04 2.99 3.02 1f0fA18 LYS 6 HE3 0.05 0.00 0.01 -0.04 2.99 3.01 1f0fA18 LYS 7 H 0.07 0.26 -0.22 -0.55 8.42 7.97 1f0fA18 LYS 7 HA 0.07 0.08 0.43 -0.75 4.32 4.15 1f0fA18 LYS 7 HB2 0.01 -0.01 0.16 -0.04 1.87 1.99 1f0fA18 LYS 7 HB3 0.01 0.14 0.08 -0.04 1.79 1.98 1f0fA18 LYS 7 HG2 -0.03 0.02 0.01 -0.04 1.46 1.41 1f0fA18 LYS 7 HG3 -0.06 -0.03 0.14 -0.04 1.46 1.47 1f0fA18 LYS 7 HD2 -0.05 -0.01 0.05 -0.04 1.69 1.64 1f0fA18 LYS 7 HD3 -0.07 0.01 0.03 -0.04 1.68 1.61 1f0fA18 LYS 7 HE2 -0.24 -0.01 0.03 -0.04 2.99 2.73 1f0fA18 LYS 7 HE3 -0.15 0.01 0.01 -0.04 2.99 2.82 1f0fA18 ILE 8 H -0.00 0.18 -0.72 -0.55 8.25 7.16 1f0fA18 ILE 8 HA -0.04 0.09 0.49 -0.75 4.18 3.97 1f0fA18 ILE 8 HB -0.17 0.28 0.11 -0.04 1.89 2.07 1f0fA18 ILE 8 HG12 -0.12 0.03 0.02 -0.04 1.49 1.37 1f0fA18 ILE 8 HG13 -0.41 0.00 0.04 -0.04 1.21 0.80 1f0fA18 ILE 8 HG23 -0.22 -0.01 -0.04 -0.04 0.93 0.62 1f0fA18 ILE 8 HD13 -0.10 0.00 -0.02 -0.04 0.88 0.72 1f0fA18 LYS 9 H -0.02 0.30 -0.32 -0.55 8.42 7.83 1f0fA18 LYS 9 HA -0.29 0.07 0.47 -0.75 4.32 3.82 1f0fA18 LYS 9 HB2 0.03 0.20 0.14 -0.04 1.87 2.20 1f0fA18 LYS 9 HB3 -0.03 -0.02 0.11 -0.04 1.79 1.81 1f0fA18 LYS 9 HG2 -0.04 0.14 0.18 -0.04 1.46 1.70 1f0fA18 LYS 9 HG3 -0.01 -0.02 0.07 -0.04 1.46 1.45 1f0fA18 LYS 9 HD2 -0.17 -0.00 0.03 -0.04 1.69 1.51 1f0fA18 LYS 9 HD3 -0.31 -0.04 -0.16 -0.04 1.68 1.13 1f0fA18 LYS 9 HE2 -0.01 0.01 -0.00 -0.04 2.99 2.94 1f0fA18 LYS 9 HE3 -0.03 -0.01 -0.00 -0.04 2.99 2.91 1f0fA18 PHE 10 H 0.17 0.22 -0.60 -0.55 8.34 7.57 1f0fA18 PHE 10 HA 0.03 0.09 0.50 -0.75 4.62 4.49 1f0fA18 PHE 10 HB2 0.01 0.00 0.13 -0.04 3.15 3.25 1f0fA18 PHE 10 HB3 0.01 0.11 0.05 -0.04 3.06 3.19 1f0fA18 PHE 10 HD2 0.02 0.00 -0.07 -0.04 7.28 7.19 1f0fA18 PHE 10 HE2 0.02 0.00 -0.02 -0.04 7.38 7.35 1f0fA18 PHE 10 HZ 0.03 -0.00 -0.01 -0.04 7.32 7.30 1f0fA18 LEU 11 H 0.15 0.28 -0.29 -0.55 8.37 7.97 1f0fA18 LEU 11 HA 0.14 0.07 0.44 -0.75 4.35 4.24 1f0fA18 LEU 11 HB2 0.10 0.15 0.18 -0.04 1.64 2.03 1f0fA18 LEU 11 HB3 0.11 -0.01 0.03 -0.04 1.64 1.73 1f0fA18 LEU 11 HG 0.09 -0.01 0.04 -0.04 1.64 1.72 1f0fA18 LEU 11 HD13 0.06 0.01 0.06 -0.04 0.93 1.02 1f0fA18 LEU 11 HD23 0.03 -0.01 0.02 -0.04 0.89 0.89 1f0fA18 HIS 12 H 0.18 0.17 -0.66 -0.55 8.41 7.56 1f0fA18 HIS 12 HA -0.02 0.06 0.49 -0.75 4.63 4.41 1f0fA18 HIS 12 HB2 -0.01 0.20 0.17 -0.04 3.26 3.59 1f0fA18 HIS 12 HB3 -0.01 -0.00 0.01 -0.04 3.20 3.16 1f0fA18 HIS 12 HD2 -0.01 -0.04 -0.14 -0.04 6.97 6.73 1f0fA18 HIS 12 HE1 -0.01 -0.03 -0.01 -0.04 7.75 7.66 1f0fA18 SER 13 H 0.03 0.26 -0.23 -0.55 8.46 7.96 1f0fA18 SER 13 HA 0.07 0.05 0.37 -0.75 4.49 4.22 1f0fA18 SER 13 HB2 -0.05 -0.06 0.11 -0.04 3.95 3.91 1f0fA18 SER 13 HB3 -0.21 0.04 0.20 -0.04 3.93 3.91 1f0fA18 ALA 14 H -0.02 0.08 -0.95 -0.55 8.40 6.97 1f0fA18 ALA 14 HA -0.12 0.00 0.40 -0.75 4.34 3.87 1f0fA18 ALA 14 HB3 0.00 -0.03 0.05 -0.04 1.41 1.38 1f0fA18 LYS 15 H -0.12 0.30 -0.38 -0.55 8.42 7.68 1f0fA18 LYS 15 HA -0.14 -0.10 0.38 -0.75 4.32 3.72 1f0fA18 LYS 15 HB2 -0.13 0.26 0.23 -0.04 1.87 2.19 1f0fA18 LYS 15 HB3 -0.13 0.06 -0.01 -0.04 1.79 1.67 1f0fA18 LYS 15 HG2 -0.12 -0.04 0.06 -0.04 1.46 1.31 1f0fA18 LYS 15 HG3 -0.11 -0.08 0.11 -0.04 1.46 1.35 1f0fA18 LYS 15 HD2 -0.15 0.10 0.12 -0.04 1.69 1.72 1f0fA18 LYS 15 HD3 -0.20 -0.06 0.04 -0.04 1.68 1.42 1f0fA18 LYS 15 HE2 -0.08 -0.06 0.00 -0.04 2.99 2.82 1f0fA18 LYS 15 HE3 -0.08 -0.02 0.00 -0.04 2.99 2.86 1f0fA18 LYS 16 H -0.14 -0.02 0.16 -0.55 8.42 7.87 1f0fA18 LYS 16 HA -0.26 0.03 0.35 -0.75 4.32 3.69 1f0fA18 LYS 16 HB2 -0.05 0.01 0.01 -0.04 1.87 1.80 1f0fA18 LYS 16 HB3 -0.08 0.00 0.14 -0.04 1.79 1.81 1f0fA18 LYS 16 HG2 -0.09 -0.05 0.09 -0.04 1.46 1.38 1f0fA18 LYS 16 HG3 -0.04 -0.00 -0.01 -0.04 1.46 1.37 1f0fA18 LYS 16 HD2 -0.05 -0.00 0.04 -0.04 1.69 1.64 1f0fA18 LYS 16 HD3 -0.07 0.03 0.11 -0.04 1.68 1.71 1f0fA18 LYS 16 HE2 -0.07 0.02 0.07 -0.04 2.99 2.97 1f0fA18 LYS 16 HE3 -0.09 -0.07 0.13 -0.04 2.99 2.92 1f0fA18 PHE 17 H -0.08 0.08 0.09 -0.55 8.34 7.88 1f0fA18 PHE 17 HA -0.02 0.23 0.43 -0.75 4.62 4.51 1f0fA18 PHE 17 HB2 -0.01 -0.05 0.13 -0.04 3.15 3.17 1f0fA18 PHE 17 HB3 -0.02 -0.03 0.08 -0.04 3.06 3.06 1f0fA18 PHE 17 HD2 -0.02 -0.04 0.01 -0.04 7.28 7.18 1f0fA18 PHE 17 HE2 -0.03 -0.06 0.02 -0.04 7.38 7.26 1f0fA18 PHE 17 HZ -0.05 -0.05 0.03 -0.04 7.32 7.21