============================================================================= 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 13.865 -4.598 -0.798 -99.200 -91.000 TRP6 2 1.020 12.973 -6.811 -1.041 -99.200 -91.000 PHE 5 1.000 5.478 -4.751 0.517 -99.200 -91.000 PHE 10 1.000 -3.367 6.621 -0.081 -99.200 -91.000 HIS 12 0.900 -3.150 -3.851 1.144 -99.200 -91.000 PHE 17 1.000 -17.029 0.533 5.558 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f0fA19 LYS 1 HA 0.08 -0.00 0.17 -0.75 4.32 3.81 1f0fA19 LYS 1 HB2 0.07 0.03 0.09 -0.04 1.87 2.02 1f0fA19 LYS 1 HB3 0.10 -0.10 0.07 -0.04 1.79 1.82 1f0fA19 LYS 1 HG2 0.09 -0.02 0.05 -0.04 1.46 1.54 1f0fA19 LYS 1 HG3 0.10 -0.06 0.14 -0.04 1.46 1.60 1f0fA19 LYS 1 HD2 0.05 0.04 0.05 -0.04 1.69 1.79 1f0fA19 LYS 1 HD3 0.07 -0.00 0.02 -0.04 1.68 1.73 1f0fA19 LYS 1 HE2 0.05 0.00 0.03 -0.04 2.99 3.03 1f0fA19 LYS 1 HE3 0.04 0.04 0.02 -0.04 2.99 3.04 1f0fA19 TRP 2 H 0.23 0.09 0.11 -0.55 7.97 7.86 1f0fA19 TRP 2 HA -0.02 0.09 0.41 -0.75 4.62 4.34 1f0fA19 TRP 2 HB2 -0.07 0.02 0.14 -0.04 3.23 3.28 1f0fA19 TRP 2 HB3 -0.11 -0.07 0.09 -0.04 3.23 3.10 1f0fA19 TRP 2 HD1 -0.02 0.06 0.25 -0.04 7.22 7.47 1f0fA19 TRP 2 HE1 -0.02 0.01 0.05 -0.04 10.20 10.19 1f0fA19 TRP 2 HE3 -0.18 -0.01 -0.00 -0.04 7.59 7.35 1f0fA19 TRP 2 HZ2 -0.03 0.01 0.01 -0.04 7.44 7.39 1f0fA19 TRP 2 HZ3 -0.12 0.01 -0.00 -0.04 7.13 6.97 1f0fA19 TRP 2 HH2 -0.05 0.01 -0.00 -0.04 7.19 7.11 1f0fA19 LYS 3 H 0.08 0.05 -0.38 -0.55 8.42 7.62 1f0fA19 LYS 3 HA -0.05 0.22 0.47 -0.75 4.32 4.21 1f0fA19 LYS 3 HB2 -0.53 0.00 -0.47 -0.04 1.87 0.83 1f0fA19 LYS 3 HB3 -0.09 -0.17 0.03 -0.04 1.79 1.52 1f0fA19 LYS 3 HG2 -0.16 -0.07 0.08 -0.04 1.46 1.26 1f0fA19 LYS 3 HG3 -0.16 0.11 0.21 -0.04 1.46 1.59 1f0fA19 LYS 3 HD2 -0.46 0.11 0.07 -0.04 1.69 1.37 1f0fA19 LYS 3 HD3 -1.09 -0.06 -0.08 -0.04 1.68 0.40 1f0fA19 LYS 3 HE2 -0.22 -0.05 0.01 -0.04 2.99 2.69 1f0fA19 LYS 3 HE3 -0.21 0.03 0.02 -0.04 2.99 2.79 1f0fA19 LEU 4 H -0.02 0.24 0.10 -0.55 8.37 8.15 1f0fA19 LEU 4 HA 0.03 0.21 0.63 -0.75 4.35 4.46 1f0fA19 LEU 4 HB2 -0.01 -0.05 0.20 -0.04 1.64 1.73 1f0fA19 LEU 4 HB3 -0.01 0.11 0.10 -0.04 1.64 1.81 1f0fA19 LEU 4 HG -0.02 0.03 0.10 -0.04 1.64 1.71 1f0fA19 LEU 4 HD13 0.00 -0.03 -0.19 -0.04 0.93 0.67 1f0fA19 LEU 4 HD23 -0.02 0.02 -0.00 -0.04 0.89 0.84 1f0fA19 PHE 5 H 0.19 0.13 -0.78 -0.55 8.34 7.32 1f0fA19 PHE 5 HA -0.07 0.07 0.28 -0.75 4.62 4.15 1f0fA19 PHE 5 HB2 -0.05 -0.04 0.00 -0.04 3.15 3.02 1f0fA19 PHE 5 HB3 -0.02 0.08 -0.10 -0.04 3.06 2.98 1f0fA19 PHE 5 HD2 -0.09 -0.02 -0.03 -0.04 7.28 7.09 1f0fA19 PHE 5 HE2 -0.07 0.03 -0.02 -0.04 7.38 7.28 1f0fA19 PHE 5 HZ -0.03 0.03 -0.01 -0.04 7.32 7.27 1f0fA19 LYS 6 H 0.10 0.10 -0.75 -0.55 8.42 7.31 1f0fA19 LYS 6 HA 0.03 0.11 0.46 -0.75 4.32 4.17 1f0fA19 LYS 6 HB2 0.06 0.05 0.07 -0.04 1.87 2.01 1f0fA19 LYS 6 HB3 0.04 -0.02 0.10 -0.04 1.79 1.86 1f0fA19 LYS 6 HG2 0.03 0.04 -0.02 -0.04 1.46 1.47 1f0fA19 LYS 6 HG3 0.03 -0.00 -0.23 -0.04 1.46 1.22 1f0fA19 LYS 6 HD2 0.03 -0.03 0.08 -0.04 1.69 1.73 1f0fA19 LYS 6 HD3 0.04 0.02 0.02 -0.04 1.68 1.72 1f0fA19 LYS 6 HE2 0.03 0.02 -0.00 -0.04 2.99 2.99 1f0fA19 LYS 6 HE3 0.03 0.01 -0.02 -0.04 2.99 2.97 1f0fA19 LYS 7 H 0.01 0.27 0.03 -0.55 8.42 8.17 1f0fA19 LYS 7 HA 0.02 0.08 0.45 -0.75 4.32 4.12 1f0fA19 LYS 7 HB2 -0.02 -0.00 0.23 -0.04 1.87 2.04 1f0fA19 LYS 7 HB3 -0.03 0.01 0.00 -0.04 1.79 1.74 1f0fA19 LYS 7 HG2 -0.11 0.01 0.08 -0.04 1.46 1.40 1f0fA19 LYS 7 HG3 -0.06 0.00 0.05 -0.04 1.46 1.42 1f0fA19 LYS 7 HD2 -0.04 -0.02 0.06 -0.04 1.69 1.65 1f0fA19 LYS 7 HD3 -0.07 0.02 0.02 -0.04 1.68 1.61 1f0fA19 LYS 7 HE2 -0.04 -0.01 0.02 -0.04 2.99 2.91 1f0fA19 LYS 7 HE3 -0.04 0.01 0.02 -0.04 2.99 2.94 1f0fA19 ILE 8 H -0.07 0.32 -0.57 -0.55 8.25 7.38 1f0fA19 ILE 8 HA -0.05 0.06 0.43 -0.75 4.18 3.87 1f0fA19 ILE 8 HB -0.42 0.30 0.13 -0.04 1.89 1.86 1f0fA19 ILE 8 HG12 -0.11 0.08 -0.17 -0.04 1.49 1.25 1f0fA19 ILE 8 HG13 -0.28 -0.06 -0.11 -0.04 1.21 0.72 1f0fA19 ILE 8 HG23 -0.41 -0.01 -0.04 -0.04 0.93 0.43 1f0fA19 ILE 8 HD13 -0.09 0.01 -0.05 -0.04 0.88 0.71 1f0fA19 LYS 9 H -0.08 0.38 -0.43 -0.55 8.42 7.73 1f0fA19 LYS 9 HA -0.26 0.03 0.46 -0.75 4.32 3.80 1f0fA19 LYS 9 HB2 -0.06 0.11 0.27 -0.04 1.87 2.15 1f0fA19 LYS 9 HB3 -0.00 0.02 0.03 -0.04 1.79 1.80 1f0fA19 LYS 9 HG2 -0.19 -0.02 0.08 -0.04 1.46 1.29 1f0fA19 LYS 9 HG3 -0.05 -0.01 0.06 -0.04 1.46 1.42 1f0fA19 LYS 9 HD2 -0.03 -0.03 0.11 -0.04 1.69 1.70 1f0fA19 LYS 9 HD3 -0.06 -0.01 0.06 -0.04 1.68 1.63 1f0fA19 LYS 9 HE2 -0.00 0.01 0.02 -0.04 2.99 2.97 1f0fA19 LYS 9 HE3 -0.01 0.01 0.01 -0.04 2.99 2.95 1f0fA19 PHE 10 H 0.14 0.31 -0.69 -0.55 8.34 7.55 1f0fA19 PHE 10 HA -0.01 0.07 0.50 -0.75 4.62 4.43 1f0fA19 PHE 10 HB2 -0.02 -0.04 0.12 -0.04 3.15 3.18 1f0fA19 PHE 10 HB3 -0.02 0.26 0.16 -0.04 3.06 3.41 1f0fA19 PHE 10 HD2 -0.01 0.00 -0.10 -0.04 7.28 7.14 1f0fA19 PHE 10 HE2 -0.00 -0.00 -0.02 -0.04 7.38 7.31 1f0fA19 PHE 10 HZ -0.00 0.00 -0.01 -0.04 7.32 7.27 1f0fA19 LEU 11 H 0.13 0.33 -0.26 -0.55 8.37 8.02 1f0fA19 LEU 11 HA 0.01 0.10 0.49 -0.75 4.35 4.19 1f0fA19 LEU 11 HB2 0.10 -0.02 0.11 -0.04 1.64 1.80 1f0fA19 LEU 11 HB3 0.14 0.15 0.12 -0.04 1.64 2.01 1f0fA19 LEU 11 HG 0.02 -0.00 0.09 -0.04 1.64 1.70 1f0fA19 LEU 11 HD13 0.02 -0.01 0.01 -0.04 0.93 0.91 1f0fA19 LEU 11 HD23 -0.04 0.01 -0.18 -0.04 0.89 0.63 1f0fA19 HIS 12 H 0.15 0.19 -0.48 -0.55 8.41 7.73 1f0fA19 HIS 12 HA -0.08 0.08 0.55 -0.75 4.63 4.44 1f0fA19 HIS 12 HB2 -0.07 0.14 0.19 -0.04 3.26 3.48 1f0fA19 HIS 12 HB3 -0.07 0.01 0.02 -0.04 3.20 3.12 1f0fA19 HIS 12 HD2 -0.08 0.03 -0.06 -0.04 6.97 6.81 1f0fA19 HIS 12 HE1 -0.05 -0.02 -0.01 -0.04 7.75 7.62 1f0fA19 SER 13 H -0.06 0.30 -0.15 -0.55 8.46 8.00 1f0fA19 SER 13 HA -0.10 0.05 0.41 -0.75 4.49 4.10 1f0fA19 SER 13 HB2 -0.35 0.09 0.09 -0.04 3.95 3.74 1f0fA19 SER 13 HB3 -0.16 -0.04 0.11 -0.04 3.93 3.80 1f0fA19 ALA 14 H -0.20 0.05 -0.79 -0.55 8.40 6.91 1f0fA19 ALA 14 HA -0.18 0.06 0.55 -0.75 4.34 4.01 1f0fA19 ALA 14 HB3 -0.18 0.03 0.06 -0.04 1.41 1.28 1f0fA19 LYS 15 H -0.12 0.13 -0.46 -0.55 8.42 7.41 1f0fA19 LYS 15 HA -0.08 -0.11 0.34 -0.75 4.32 3.73 1f0fA19 LYS 15 HB2 -0.14 0.16 0.26 -0.04 1.87 2.12 1f0fA19 LYS 15 HB3 -0.11 0.07 0.01 -0.04 1.79 1.72 1f0fA19 LYS 15 HG2 -0.12 -0.03 0.06 -0.04 1.46 1.33 1f0fA19 LYS 15 HG3 -0.08 -0.16 0.15 -0.04 1.46 1.32 1f0fA19 LYS 15 HD2 -0.13 -0.03 0.07 -0.04 1.69 1.55 1f0fA19 LYS 15 HD3 -0.26 0.05 0.12 -0.04 1.68 1.55 1f0fA19 LYS 15 HE2 -0.26 -0.04 0.01 -0.04 2.99 2.67 1f0fA19 LYS 15 HE3 -0.18 -0.00 0.03 -0.04 2.99 2.80 1f0fA19 LYS 16 H -0.03 -0.02 0.14 -0.55 8.42 7.95 1f0fA19 LYS 16 HA 0.07 0.17 0.52 -0.75 4.32 4.33 1f0fA19 LYS 16 HB2 0.09 -0.10 0.17 -0.04 1.87 1.99 1f0fA19 LYS 16 HB3 0.03 0.03 0.12 -0.04 1.79 1.93 1f0fA19 LYS 16 HG2 -0.00 -0.02 0.08 -0.04 1.46 1.48 1f0fA19 LYS 16 HG3 0.01 -0.02 -0.09 -0.04 1.46 1.31 1f0fA19 LYS 16 HD2 0.02 0.02 -0.05 -0.04 1.69 1.63 1f0fA19 LYS 16 HD3 0.05 0.01 -0.01 -0.04 1.68 1.69 1f0fA19 LYS 16 HE2 0.01 -0.00 0.03 -0.04 2.99 2.98 1f0fA19 LYS 16 HE3 0.00 -0.02 0.01 -0.04 2.99 2.94 1f0fA19 PHE 17 H 0.35 0.09 0.06 -0.55 8.34 8.29 1f0fA19 PHE 17 HA -0.02 0.17 0.25 -0.75 4.62 4.26 1f0fA19 PHE 17 HB2 -0.02 -0.03 0.13 -0.04 3.15 3.19 1f0fA19 PHE 17 HB3 -0.02 0.01 0.07 -0.04 3.06 3.08 1f0fA19 PHE 17 HD2 -0.02 -0.03 0.01 -0.04 7.28 7.20 1f0fA19 PHE 17 HE2 -0.02 0.01 -0.01 -0.04 7.38 7.32 1f0fA19 PHE 17 HZ -0.01 -0.01 -0.01 -0.04 7.32 7.25