============================================================================= 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 -10.695 4.338 2.334 -99.200 -91.000 TRP6 2 1.020 -8.953 5.540 1.209 -99.200 -91.000 PHE 5 1.000 -4.727 1.030 6.371 -99.200 -91.000 PHE 10 1.000 3.645 -5.215 -3.764 -99.200 -91.000 HIS 12 0.900 2.777 1.313 4.963 -99.200 -91.000 PHE 17 1.000 16.193 0.445 5.385 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f0fA16 LYS 1 HA 0.11 -0.02 0.20 -0.75 4.32 3.85 1f0fA16 LYS 1 HB2 0.07 0.02 0.06 -0.04 1.87 1.99 1f0fA16 LYS 1 HB3 0.10 -0.00 0.12 -0.04 1.79 1.96 1f0fA16 LYS 1 HG2 0.15 0.00 -0.03 -0.04 1.46 1.55 1f0fA16 LYS 1 HG3 0.13 -0.01 -0.09 -0.04 1.46 1.44 1f0fA16 LYS 1 HD2 0.05 0.01 -0.01 -0.04 1.69 1.70 1f0fA16 LYS 1 HD3 0.06 0.00 0.02 -0.04 1.68 1.71 1f0fA16 LYS 1 HE2 0.06 0.00 -0.02 -0.04 2.99 2.98 1f0fA16 LYS 1 HE3 0.04 0.01 -0.01 -0.04 2.99 2.99 1f0fA16 TRP 2 H 0.20 0.15 0.09 -0.55 7.97 7.86 1f0fA16 TRP 2 HA 0.02 -0.02 0.34 -0.75 4.62 4.21 1f0fA16 TRP 2 HB2 0.02 -0.02 -0.02 -0.04 3.23 3.16 1f0fA16 TRP 2 HB3 0.02 0.26 -0.46 -0.04 3.23 3.02 1f0fA16 TRP 2 HD1 0.05 0.09 0.02 -0.04 7.22 7.34 1f0fA16 TRP 2 HE1 0.08 0.01 0.05 -0.04 10.20 10.29 1f0fA16 TRP 2 HE3 0.00 -0.00 0.05 -0.04 7.59 7.60 1f0fA16 TRP 2 HZ2 -0.00 0.02 0.02 -0.04 7.44 7.43 1f0fA16 TRP 2 HZ3 -0.02 0.01 0.01 -0.04 7.13 7.09 1f0fA16 TRP 2 HH2 -0.03 0.02 0.00 -0.04 7.19 7.14 1f0fA16 LYS 3 H 0.02 0.16 -0.66 -0.55 8.42 7.39 1f0fA16 LYS 3 HA -0.13 0.17 0.72 -0.75 4.32 4.33 1f0fA16 LYS 3 HB2 0.03 0.17 -0.03 -0.04 1.87 2.00 1f0fA16 LYS 3 HB3 -0.01 -0.05 0.17 -0.04 1.79 1.86 1f0fA16 LYS 3 HG2 -0.00 -0.08 0.09 -0.04 1.46 1.43 1f0fA16 LYS 3 HG3 0.04 0.06 0.02 -0.04 1.46 1.55 1f0fA16 LYS 3 HD2 0.04 0.09 0.01 -0.04 1.69 1.80 1f0fA16 LYS 3 HD3 0.01 -0.04 0.03 -0.04 1.68 1.65 1f0fA16 LYS 3 HE2 0.03 -0.03 0.02 -0.04 2.99 2.96 1f0fA16 LYS 3 HE3 0.06 0.04 0.01 -0.04 2.99 3.06 1f0fA16 LEU 4 H -0.39 0.29 -0.64 -0.55 8.37 7.08 1f0fA16 LEU 4 HA -0.10 0.15 0.58 -0.75 4.35 4.22 1f0fA16 LEU 4 HB2 -0.34 0.09 -0.03 -0.04 1.64 1.32 1f0fA16 LEU 4 HB3 -0.15 -0.03 0.12 -0.04 1.64 1.53 1f0fA16 LEU 4 HG -0.08 0.04 -0.13 -0.04 1.64 1.43 1f0fA16 LEU 4 HD13 -0.09 -0.01 -0.07 -0.04 0.93 0.72 1f0fA16 LEU 4 HD23 -0.05 0.02 -0.00 -0.04 0.89 0.82 1f0fA16 PHE 5 H -0.11 0.20 -0.58 -0.55 8.34 7.30 1f0fA16 PHE 5 HA -0.25 0.07 0.29 -0.75 4.62 3.98 1f0fA16 PHE 5 HB2 -0.20 0.04 0.07 -0.04 3.15 3.01 1f0fA16 PHE 5 HB3 -0.13 0.05 -0.08 -0.04 3.06 2.86 1f0fA16 PHE 5 HD2 -0.15 0.01 0.02 -0.04 7.28 7.12 1f0fA16 PHE 5 HE2 -0.05 0.02 -0.00 -0.04 7.38 7.31 1f0fA16 PHE 5 HZ -0.01 0.02 -0.00 -0.04 7.32 7.29 1f0fA16 LYS 6 H 0.00 0.11 -0.76 -0.55 8.42 7.22 1f0fA16 LYS 6 HA 0.02 0.12 0.50 -0.75 4.32 4.21 1f0fA16 LYS 6 HB2 -0.01 0.05 0.06 -0.04 1.87 1.93 1f0fA16 LYS 6 HB3 -0.02 -0.00 0.10 -0.04 1.79 1.83 1f0fA16 LYS 6 HG2 -0.03 0.00 -0.13 -0.04 1.46 1.26 1f0fA16 LYS 6 HG3 -0.02 -0.03 -0.10 -0.04 1.46 1.26 1f0fA16 LYS 6 HD2 -0.03 0.01 -0.01 -0.04 1.69 1.63 1f0fA16 LYS 6 HD3 -0.02 0.01 0.01 -0.04 1.68 1.64 1f0fA16 LYS 6 HE2 -0.03 0.01 -0.00 -0.04 2.99 2.93 1f0fA16 LYS 6 HE3 -0.04 -0.01 -0.03 -0.04 2.99 2.86 1f0fA16 LYS 7 H -0.06 0.23 0.02 -0.55 8.42 8.07 1f0fA16 LYS 7 HA 0.02 0.05 0.45 -0.75 4.32 4.09 1f0fA16 LYS 7 HB2 -0.08 0.10 0.19 -0.04 1.87 2.04 1f0fA16 LYS 7 HB3 -0.01 0.01 0.07 -0.04 1.79 1.82 1f0fA16 LYS 7 HG2 -0.03 0.01 0.04 -0.04 1.46 1.44 1f0fA16 LYS 7 HG3 -0.04 -0.03 0.10 -0.04 1.46 1.44 1f0fA16 LYS 7 HD2 -0.02 0.01 0.03 -0.04 1.69 1.67 1f0fA16 LYS 7 HD3 -0.01 0.02 0.03 -0.04 1.68 1.67 1f0fA16 LYS 7 HE2 -0.03 -0.01 0.02 -0.04 2.99 2.93 1f0fA16 LYS 7 HE3 -0.03 -0.01 0.01 -0.04 2.99 2.92 1f0fA16 ILE 8 H -0.12 0.33 -0.63 -0.55 8.25 7.28 1f0fA16 ILE 8 HA -0.09 0.07 0.45 -0.75 4.18 3.85 1f0fA16 ILE 8 HB -0.40 0.20 0.07 -0.04 1.89 1.73 1f0fA16 ILE 8 HG12 -0.23 0.01 -0.07 -0.04 1.49 1.16 1f0fA16 ILE 8 HG13 -0.32 0.02 -0.21 -0.04 1.21 0.66 1f0fA16 ILE 8 HG23 -0.39 -0.00 -0.06 -0.04 0.93 0.44 1f0fA16 ILE 8 HD13 -0.66 -0.01 -0.07 -0.04 0.88 0.10 1f0fA16 LYS 9 H -0.05 0.36 -0.45 -0.55 8.42 7.73 1f0fA16 LYS 9 HA -0.15 0.06 0.45 -0.75 4.32 3.93 1f0fA16 LYS 9 HB2 -0.00 0.07 0.28 -0.04 1.87 2.17 1f0fA16 LYS 9 HB3 0.04 0.03 0.13 -0.04 1.79 1.94 1f0fA16 LYS 9 HG2 -0.02 -0.01 0.09 -0.04 1.46 1.48 1f0fA16 LYS 9 HG3 0.01 -0.01 0.05 -0.04 1.46 1.47 1f0fA16 LYS 9 HD2 0.08 -0.02 -0.25 -0.04 1.69 1.46 1f0fA16 LYS 9 HD3 0.05 0.00 -0.01 -0.04 1.68 1.68 1f0fA16 LYS 9 HE2 0.02 -0.00 0.00 -0.04 2.99 2.96 1f0fA16 LYS 9 HE3 0.04 -0.00 -0.05 -0.04 2.99 2.94 1f0fA16 PHE 10 H 0.16 0.30 -0.23 -0.55 8.34 8.02 1f0fA16 PHE 10 HA 0.00 0.05 0.42 -0.75 4.62 4.34 1f0fA16 PHE 10 HB2 -0.02 -0.01 0.14 -0.04 3.15 3.22 1f0fA16 PHE 10 HB3 -0.02 0.17 0.10 -0.04 3.06 3.27 1f0fA16 PHE 10 HD2 -0.01 0.00 0.05 -0.04 7.28 7.28 1f0fA16 PHE 10 HE2 -0.00 0.00 0.00 -0.04 7.38 7.34 1f0fA16 PHE 10 HZ -0.00 0.00 -0.00 -0.04 7.32 7.28 1f0fA16 LEU 11 H 0.07 0.22 -0.62 -0.55 8.37 7.49 1f0fA16 LEU 11 HA -0.15 0.07 0.50 -0.75 4.35 4.01 1f0fA16 LEU 11 HB2 0.02 0.14 0.15 -0.04 1.64 1.91 1f0fA16 LEU 11 HB3 0.01 -0.03 0.08 -0.04 1.64 1.65 1f0fA16 LEU 11 HG -0.04 -0.03 -0.06 -0.04 1.64 1.46 1f0fA16 LEU 11 HD13 -0.02 -0.02 -0.01 -0.04 0.93 0.83 1f0fA16 LEU 11 HD23 -0.06 -0.00 0.01 -0.04 0.89 0.80 1f0fA16 HIS 12 H 0.14 0.33 -0.58 -0.55 8.41 7.75 1f0fA16 HIS 12 HA -0.05 0.08 0.64 -0.75 4.63 4.55 1f0fA16 HIS 12 HB2 0.00 0.14 0.33 -0.04 3.26 3.70 1f0fA16 HIS 12 HB3 -0.01 -0.03 0.04 -0.04 3.20 3.15 1f0fA16 HIS 12 HD2 -0.06 0.02 -0.17 -0.04 6.97 6.72 1f0fA16 HIS 12 HE1 0.04 -0.03 -0.01 -0.04 7.75 7.70 1f0fA16 SER 13 H 0.05 0.29 -0.11 -0.55 8.46 8.15 1f0fA16 SER 13 HA -0.01 0.08 0.48 -0.75 4.49 4.27 1f0fA16 SER 13 HB2 0.09 0.02 0.16 -0.04 3.95 4.17 1f0fA16 SER 13 HB3 -0.01 0.05 0.02 -0.04 3.93 3.94 1f0fA16 ALA 14 H -0.11 0.09 -0.43 -0.55 8.40 7.40 1f0fA16 ALA 14 HA -0.09 0.06 0.55 -0.75 4.34 4.11 1f0fA16 ALA 14 HB3 -0.20 0.02 0.05 -0.04 1.41 1.24 1f0fA16 LYS 15 H -0.08 0.00 -0.54 -0.55 8.42 7.25 1f0fA16 LYS 15 HA -0.06 -0.09 0.34 -0.75 4.32 3.75 1f0fA16 LYS 15 HB2 -0.14 0.30 0.16 -0.04 1.87 2.15 1f0fA16 LYS 15 HB3 -0.13 -0.00 0.09 -0.04 1.79 1.70 1f0fA16 LYS 15 HG2 -0.09 -0.04 0.14 -0.04 1.46 1.43 1f0fA16 LYS 15 HG3 -0.20 -0.00 0.19 -0.04 1.46 1.41 1f0fA16 LYS 15 HD2 -0.29 -0.05 0.04 -0.04 1.69 1.35 1f0fA16 LYS 15 HD3 -0.14 -0.01 0.07 -0.04 1.68 1.57 1f0fA16 LYS 15 HE2 -0.07 -0.01 0.02 -0.04 2.99 2.89 1f0fA16 LYS 15 HE3 -0.07 -0.05 0.02 -0.04 2.99 2.86 1f0fA16 LYS 16 H -0.04 -0.02 0.13 -0.55 8.42 7.94 1f0fA16 LYS 16 HA 0.07 0.10 0.43 -0.75 4.32 4.16 1f0fA16 LYS 16 HB2 0.06 -0.11 0.15 -0.04 1.87 1.93 1f0fA16 LYS 16 HB3 0.02 -0.02 0.13 -0.04 1.79 1.87 1f0fA16 LYS 16 HG2 -0.01 -0.07 0.07 -0.04 1.46 1.40 1f0fA16 LYS 16 HG3 -0.01 0.12 -0.20 -0.04 1.46 1.34 1f0fA16 LYS 16 HD2 0.02 0.09 -0.08 -0.04 1.69 1.68 1f0fA16 LYS 16 HD3 0.04 -0.08 -0.01 -0.04 1.68 1.59 1f0fA16 LYS 16 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.93 1f0fA16 LYS 16 HE3 0.00 -0.03 -0.00 -0.04 2.99 2.92 1f0fA16 PHE 17 H 0.26 0.02 0.05 -0.55 8.34 8.12 1f0fA16 PHE 17 HA -0.02 0.20 0.28 -0.75 4.62 4.32 1f0fA16 PHE 17 HB2 -0.02 -0.03 0.13 -0.04 3.15 3.19 1f0fA16 PHE 17 HB3 -0.01 -0.00 0.07 -0.04 3.06 3.08 1f0fA16 PHE 17 HD2 -0.01 -0.01 -0.02 -0.04 7.28 7.20 1f0fA16 PHE 17 HE2 -0.01 0.00 -0.01 -0.04 7.38 7.33 1f0fA16 PHE 17 HZ -0.00 -0.01 -0.00 -0.04 7.32 7.26