============================================================================= 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 13.452 1.427 -4.759 -99.200 -91.000 TRP6 2 1.020 12.855 3.746 -4.858 -99.200 -91.000 PHE 5 1.000 4.139 -3.619 -8.586 -99.200 -91.000 PHE 10 1.000 -1.607 1.511 3.524 -99.200 -91.000 HIS 12 0.900 -4.932 -1.499 -6.466 -99.200 -91.000 PHE 17 1.000 -12.975 -3.078 -6.478 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f0fA10 LYS 1 HA 0.05 -0.01 0.11 -0.75 4.32 3.72 1f0fA10 LYS 1 HB2 0.07 -0.01 0.02 -0.04 1.87 1.91 1f0fA10 LYS 1 HB3 0.08 0.02 0.10 -0.04 1.79 1.94 1f0fA10 LYS 1 HG2 0.02 0.01 0.04 -0.04 1.46 1.49 1f0fA10 LYS 1 HG3 0.03 -0.01 0.04 -0.04 1.46 1.48 1f0fA10 LYS 1 HD2 0.03 -0.00 0.01 -0.04 1.69 1.69 1f0fA10 LYS 1 HD3 0.03 0.01 0.02 -0.04 1.68 1.69 1f0fA10 LYS 1 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 1f0fA10 LYS 1 HE3 0.01 -0.00 0.01 -0.04 2.99 2.96 1f0fA10 TRP 2 H 0.23 0.15 0.12 -0.55 7.97 7.92 1f0fA10 TRP 2 HA 0.01 0.22 0.80 -0.75 4.62 4.90 1f0fA10 TRP 2 HB2 0.00 0.05 -0.00 -0.04 3.23 3.24 1f0fA10 TRP 2 HB3 0.00 -0.02 0.11 -0.04 3.23 3.29 1f0fA10 TRP 2 HD1 0.00 -0.00 -0.07 -0.04 7.22 7.11 1f0fA10 TRP 2 HE1 0.01 0.00 -0.02 -0.04 10.20 10.14 1f0fA10 TRP 2 HE3 0.01 0.08 0.08 -0.04 7.59 7.73 1f0fA10 TRP 2 HZ2 0.01 0.00 0.01 -0.04 7.44 7.43 1f0fA10 TRP 2 HZ3 0.01 0.02 0.03 -0.04 7.13 7.15 1f0fA10 TRP 2 HH2 0.01 0.01 0.02 -0.04 7.19 7.19 1f0fA10 LYS 3 H 0.05 0.06 0.09 -0.55 8.42 8.07 1f0fA10 LYS 3 HA -0.26 0.02 0.40 -0.75 4.32 3.72 1f0fA10 LYS 3 HB2 -0.01 0.06 0.17 -0.04 1.87 2.05 1f0fA10 LYS 3 HB3 -0.02 -0.09 0.10 -0.04 1.79 1.74 1f0fA10 LYS 3 HG2 -0.02 0.01 0.10 -0.04 1.46 1.51 1f0fA10 LYS 3 HG3 0.01 0.07 0.08 -0.04 1.46 1.58 1f0fA10 LYS 3 HD2 -0.04 -0.11 0.03 -0.04 1.69 1.52 1f0fA10 LYS 3 HD3 -0.08 0.05 0.03 -0.04 1.68 1.64 1f0fA10 LYS 3 HE2 -0.02 0.04 0.02 -0.04 2.99 3.00 1f0fA10 LYS 3 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.95 1f0fA10 LEU 4 H -0.54 0.19 0.33 -0.55 8.37 7.81 1f0fA10 LEU 4 HA -0.23 0.14 0.47 -0.75 4.35 3.97 1f0fA10 LEU 4 HB2 -0.63 0.14 0.21 -0.04 1.64 1.32 1f0fA10 LEU 4 HB3 -0.22 -0.02 0.07 -0.04 1.64 1.43 1f0fA10 LEU 4 HG -0.15 -0.12 0.19 -0.04 1.64 1.53 1f0fA10 LEU 4 HD13 -0.24 0.03 0.06 -0.04 0.93 0.74 1f0fA10 LEU 4 HD23 -0.12 0.01 0.01 -0.04 0.89 0.75 1f0fA10 PHE 5 H 0.06 0.07 -0.51 -0.55 8.34 7.40 1f0fA10 PHE 5 HA -0.11 0.10 0.40 -0.75 4.62 4.26 1f0fA10 PHE 5 HB2 -0.11 -0.04 0.07 -0.04 3.15 3.03 1f0fA10 PHE 5 HB3 -0.08 0.07 -0.07 -0.04 3.06 2.94 1f0fA10 PHE 5 HD2 -0.08 -0.02 -0.02 -0.04 7.28 7.12 1f0fA10 PHE 5 HE2 -0.06 0.03 -0.01 -0.04 7.38 7.30 1f0fA10 PHE 5 HZ -0.05 0.03 -0.00 -0.04 7.32 7.26 1f0fA10 LYS 6 H -0.01 0.38 -0.58 -0.55 8.42 7.66 1f0fA10 LYS 6 HA -0.00 0.09 0.49 -0.75 4.32 4.15 1f0fA10 LYS 6 HB2 -0.02 0.20 0.09 -0.04 1.87 2.10 1f0fA10 LYS 6 HB3 -0.04 0.05 -0.07 -0.04 1.79 1.68 1f0fA10 LYS 6 HG2 -0.03 0.00 0.04 -0.04 1.46 1.44 1f0fA10 LYS 6 HG3 0.01 -0.03 0.00 -0.04 1.46 1.40 1f0fA10 LYS 6 HD2 -0.00 -0.03 -0.00 -0.04 1.69 1.61 1f0fA10 LYS 6 HD3 -0.03 0.05 -0.02 -0.04 1.68 1.64 1f0fA10 LYS 6 HE2 -0.04 0.01 -0.01 -0.04 2.99 2.91 1f0fA10 LYS 6 HE3 -0.01 -0.01 -0.00 -0.04 2.99 2.92 1f0fA10 LYS 7 H -0.06 0.42 -0.31 -0.55 8.42 7.91 1f0fA10 LYS 7 HA 0.08 0.11 0.52 -0.75 4.32 4.27 1f0fA10 LYS 7 HB2 -0.04 0.00 0.10 -0.04 1.87 1.90 1f0fA10 LYS 7 HB3 -0.07 0.19 0.14 -0.04 1.79 2.00 1f0fA10 LYS 7 HG2 -0.02 0.00 -0.06 -0.04 1.46 1.34 1f0fA10 LYS 7 HG3 0.05 -0.03 0.11 -0.04 1.46 1.56 1f0fA10 LYS 7 HD2 0.02 0.01 0.02 -0.04 1.69 1.70 1f0fA10 LYS 7 HD3 -0.03 0.01 0.03 -0.04 1.68 1.64 1f0fA10 LYS 7 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.93 1f0fA10 LYS 7 HE3 0.02 0.00 0.00 -0.04 2.99 2.98 1f0fA10 ILE 8 H -0.16 0.23 -0.43 -0.55 8.25 7.34 1f0fA10 ILE 8 HA -0.17 0.14 0.57 -0.75 4.18 3.97 1f0fA10 ILE 8 HB -0.56 0.16 0.10 -0.04 1.89 1.55 1f0fA10 ILE 8 HG12 -0.23 0.02 -0.06 -0.04 1.49 1.19 1f0fA10 ILE 8 HG13 -0.29 0.10 0.06 -0.04 1.21 1.04 1f0fA10 ILE 8 HG23 -0.53 -0.00 0.03 -0.04 0.93 0.39 1f0fA10 ILE 8 HD13 -0.55 -0.01 -0.02 -0.04 0.88 0.27 1f0fA10 LYS 9 H -0.11 0.21 -0.32 -0.55 8.42 7.65 1f0fA10 LYS 9 HA -0.11 0.14 0.62 -0.75 4.32 4.21 1f0fA10 LYS 9 HB2 -0.06 0.10 0.16 -0.04 1.87 2.03 1f0fA10 LYS 9 HB3 0.03 0.07 0.02 -0.04 1.79 1.87 1f0fA10 LYS 9 HG2 -0.05 0.00 0.06 -0.04 1.46 1.43 1f0fA10 LYS 9 HG3 -0.00 -0.00 0.03 -0.04 1.46 1.44 1f0fA10 LYS 9 HD2 0.06 0.01 -0.02 -0.04 1.69 1.70 1f0fA10 LYS 9 HD3 0.04 0.00 0.06 -0.04 1.68 1.74 1f0fA10 LYS 9 HE2 0.04 0.01 0.00 -0.04 2.99 3.00 1f0fA10 LYS 9 HE3 0.03 -0.01 0.00 -0.04 2.99 2.97 1f0fA10 PHE 10 H 0.12 0.20 -0.32 -0.55 8.34 7.78 1f0fA10 PHE 10 HA -0.00 0.14 0.63 -0.75 4.62 4.63 1f0fA10 PHE 10 HB2 -0.02 0.09 0.11 -0.04 3.15 3.29 1f0fA10 PHE 10 HB3 -0.03 0.04 0.10 -0.04 3.06 3.13 1f0fA10 PHE 10 HD2 -0.01 0.01 0.02 -0.04 7.28 7.26 1f0fA10 PHE 10 HE2 -0.00 0.00 -0.00 -0.04 7.38 7.34 1f0fA10 PHE 10 HZ 0.00 0.00 -0.00 -0.04 7.32 7.28 1f0fA10 LEU 11 H 0.02 0.10 -0.49 -0.55 8.37 7.46 1f0fA10 LEU 11 HA -0.17 0.14 0.61 -0.75 4.35 4.17 1f0fA10 LEU 11 HB2 -0.03 0.07 0.12 -0.04 1.64 1.76 1f0fA10 LEU 11 HB3 -0.00 0.02 0.16 -0.04 1.64 1.77 1f0fA10 LEU 11 HG -0.04 -0.03 0.10 -0.04 1.64 1.63 1f0fA10 LEU 11 HD13 -0.04 -0.01 0.01 -0.04 0.93 0.85 1f0fA10 LEU 11 HD23 0.06 -0.01 -0.08 -0.04 0.89 0.82 1f0fA10 HIS 12 H 0.09 0.09 -0.50 -0.55 8.41 7.55 1f0fA10 HIS 12 HA -0.11 0.10 0.59 -0.75 4.63 4.46 1f0fA10 HIS 12 HB2 -0.06 0.06 0.21 -0.04 3.26 3.44 1f0fA10 HIS 12 HB3 -0.05 0.00 -0.00 -0.04 3.20 3.11 1f0fA10 HIS 12 HD2 -0.09 -0.02 0.01 -0.04 6.97 6.83 1f0fA10 HIS 12 HE1 -0.14 -0.04 -0.01 -0.04 7.75 7.52 1f0fA10 SER 13 H 0.04 0.14 -0.32 -0.55 8.46 7.78 1f0fA10 SER 13 HA 0.04 0.13 0.50 -0.75 4.49 4.41 1f0fA10 SER 13 HB2 0.04 0.02 0.12 -0.04 3.95 4.09 1f0fA10 SER 13 HB3 0.05 -0.01 0.06 -0.04 3.93 3.98 1f0fA10 ALA 14 H -0.13 0.02 -0.61 -0.55 8.40 7.14 1f0fA10 ALA 14 HA -0.12 0.08 0.53 -0.75 4.34 4.08 1f0fA10 ALA 14 HB3 -0.29 0.03 0.08 -0.04 1.41 1.19 1f0fA10 LYS 15 H -0.07 0.05 -0.63 -0.55 8.42 7.22 1f0fA10 LYS 15 HA -0.06 0.00 0.41 -0.75 4.32 3.92 1f0fA10 LYS 15 HB2 -0.15 0.12 0.17 -0.04 1.87 1.97 1f0fA10 LYS 15 HB3 -0.12 -0.03 -0.10 -0.04 1.79 1.50 1f0fA10 LYS 15 HG2 -0.20 -0.04 0.00 -0.04 1.46 1.18 1f0fA10 LYS 15 HG3 -0.10 -0.05 0.08 -0.04 1.46 1.36 1f0fA10 LYS 15 HD2 -0.10 -0.01 0.02 -0.04 1.69 1.56 1f0fA10 LYS 15 HD3 -0.20 0.10 0.06 -0.04 1.68 1.60 1f0fA10 LYS 15 HE2 -0.26 -0.02 -0.01 -0.04 2.99 2.66 1f0fA10 LYS 15 HE3 -0.12 -0.03 -0.00 -0.04 2.99 2.79 1f0fA10 LYS 16 H 0.01 0.08 0.07 -0.55 8.42 8.02 1f0fA10 LYS 16 HA 0.03 0.13 0.38 -0.75 4.32 4.11 1f0fA10 LYS 16 HB2 0.04 -0.04 0.19 -0.04 1.87 2.01 1f0fA10 LYS 16 HB3 0.05 -0.02 0.24 -0.04 1.79 2.02 1f0fA10 LYS 16 HG2 0.01 0.02 0.05 -0.04 1.46 1.49 1f0fA10 LYS 16 HG3 0.00 0.04 0.03 -0.04 1.46 1.49 1f0fA10 LYS 16 HD2 -0.00 -0.00 0.04 -0.04 1.69 1.68 1f0fA10 LYS 16 HD3 0.01 -0.02 0.06 -0.04 1.68 1.69 1f0fA10 LYS 16 HE2 -0.00 0.02 0.01 -0.04 2.99 2.98 1f0fA10 LYS 16 HE3 -0.00 -0.02 0.02 -0.04 2.99 2.94 1f0fA10 PHE 17 H 0.13 0.95 -0.23 -0.55 8.34 8.64 1f0fA10 PHE 17 HA -0.04 0.18 0.68 -0.75 4.62 4.68 1f0fA10 PHE 17 HB2 -0.09 -0.02 -0.25 -0.04 3.15 2.75 1f0fA10 PHE 17 HB3 -0.05 0.03 0.01 -0.04 3.06 3.00 1f0fA10 PHE 17 HD2 -0.05 0.06 -0.14 -0.04 7.28 7.11 1f0fA10 PHE 17 HE2 -0.04 -0.02 -0.01 -0.04 7.38 7.26 1f0fA10 PHE 17 HZ -0.04 -0.03 -0.01 -0.04 7.32 7.21