============================================================================= 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 -13.331 1.574 -3.276 -99.200 -91.000 TRP6 2 1.020 -13.403 0.706 -5.510 -99.200 -91.000 PHE 5 1.000 -5.250 -7.160 -0.648 -99.200 -91.000 PHE 10 1.000 1.030 5.687 -0.877 -99.200 -91.000 HIS 12 0.900 3.331 -4.621 -0.195 -99.200 -91.000 PHE 17 1.000 12.568 4.663 -1.513 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f0fA2 LYS 1 HA 0.16 -0.11 0.15 -0.75 4.32 3.77 1f0fA2 LYS 1 HB2 0.08 0.02 0.10 -0.04 1.87 2.03 1f0fA2 LYS 1 HB3 0.09 0.00 0.08 -0.04 1.79 1.92 1f0fA2 LYS 1 HG2 0.07 -0.03 0.03 -0.04 1.46 1.50 1f0fA2 LYS 1 HG3 0.05 0.03 0.03 -0.04 1.46 1.52 1f0fA2 LYS 1 HD2 0.05 -0.02 -0.02 -0.04 1.69 1.65 1f0fA2 LYS 1 HD3 0.03 -0.01 -0.00 -0.04 1.68 1.66 1f0fA2 LYS 1 HE2 0.03 0.01 0.01 -0.04 2.99 3.01 1f0fA2 LYS 1 HE3 0.03 0.00 -0.00 -0.04 2.99 2.98 1f0fA2 TRP 2 H 0.42 -0.10 0.09 -0.55 7.97 7.83 1f0fA2 TRP 2 HA 0.02 0.19 0.74 -0.75 4.62 4.81 1f0fA2 TRP 2 HB2 0.01 0.00 0.06 -0.04 3.23 3.26 1f0fA2 TRP 2 HB3 0.01 0.13 -0.29 -0.04 3.23 3.04 1f0fA2 TRP 2 HD1 0.01 0.04 0.07 -0.04 7.22 7.30 1f0fA2 TRP 2 HE1 0.02 0.03 0.02 -0.04 10.20 10.23 1f0fA2 TRP 2 HE3 0.01 0.01 -0.05 -0.04 7.59 7.52 1f0fA2 TRP 2 HZ2 0.01 0.01 -0.00 -0.04 7.44 7.42 1f0fA2 TRP 2 HZ3 0.00 0.01 -0.02 -0.04 7.13 7.08 1f0fA2 TRP 2 HH2 0.01 0.01 -0.01 -0.04 7.19 7.15 1f0fA2 LYS 3 H -0.61 0.05 0.08 -0.55 8.42 7.39 1f0fA2 LYS 3 HA -0.43 0.23 0.94 -0.75 4.32 4.31 1f0fA2 LYS 3 HB2 -2.66 0.06 -0.05 -0.04 1.87 -0.83 1f0fA2 LYS 3 HB3 -0.83 0.01 0.26 -0.04 1.79 1.19 1f0fA2 LYS 3 HG2 -0.36 -0.15 0.05 -0.04 1.46 0.95 1f0fA2 LYS 3 HG3 -0.68 0.11 0.05 -0.04 1.46 0.90 1f0fA2 LYS 3 HD2 -0.42 -0.01 0.04 -0.04 1.69 1.26 1f0fA2 LYS 3 HD3 -0.31 0.02 0.00 -0.04 1.68 1.36 1f0fA2 LYS 3 HE2 -2.08 0.00 -0.02 -0.04 2.99 0.85 1f0fA2 LYS 3 HE3 -0.37 0.02 0.00 -0.04 2.99 2.61 1f0fA2 LEU 4 H -0.09 0.32 -0.06 -0.55 8.37 7.99 1f0fA2 LEU 4 HA -0.05 0.15 0.56 -0.75 4.35 4.26 1f0fA2 LEU 4 HB2 -0.03 0.04 0.07 -0.04 1.64 1.68 1f0fA2 LEU 4 HB3 -0.06 0.05 -0.00 -0.04 1.64 1.59 1f0fA2 LEU 4 HG -0.01 0.00 0.06 -0.04 1.64 1.65 1f0fA2 LEU 4 HD13 0.01 0.01 -0.05 -0.04 0.93 0.86 1f0fA2 LEU 4 HD23 -0.04 0.02 0.02 -0.04 0.89 0.85 1f0fA2 PHE 5 H 0.03 0.12 -0.31 -0.55 8.34 7.63 1f0fA2 PHE 5 HA -0.09 0.11 0.42 -0.75 4.62 4.31 1f0fA2 PHE 5 HB2 -0.13 -0.01 0.10 -0.04 3.15 3.07 1f0fA2 PHE 5 HB3 -0.13 0.07 -0.05 -0.04 3.06 2.90 1f0fA2 PHE 5 HD2 -0.08 -0.01 0.04 -0.04 7.28 7.19 1f0fA2 PHE 5 HE2 -0.04 0.02 0.01 -0.04 7.38 7.33 1f0fA2 PHE 5 HZ -0.03 0.03 0.00 -0.04 7.32 7.28 1f0fA2 LYS 6 H -0.02 0.23 -0.60 -0.55 8.42 7.49 1f0fA2 LYS 6 HA 0.03 0.15 0.57 -0.75 4.32 4.32 1f0fA2 LYS 6 HB2 -0.06 -0.01 0.07 -0.04 1.87 1.82 1f0fA2 LYS 6 HB3 -0.01 0.09 0.04 -0.04 1.79 1.88 1f0fA2 LYS 6 HG2 0.05 -0.00 0.03 -0.04 1.46 1.50 1f0fA2 LYS 6 HG3 0.01 0.01 0.08 -0.04 1.46 1.52 1f0fA2 LYS 6 HD2 -0.01 0.00 0.03 -0.04 1.69 1.67 1f0fA2 LYS 6 HD3 0.06 0.02 0.00 -0.04 1.68 1.72 1f0fA2 LYS 6 HE2 -0.02 -0.01 0.01 -0.04 2.99 2.92 1f0fA2 LYS 6 HE3 0.03 0.01 0.01 -0.04 2.99 3.00 1f0fA2 LYS 7 H -0.03 0.32 -0.30 -0.55 8.42 7.86 1f0fA2 LYS 7 HA 0.08 0.12 0.55 -0.75 4.32 4.32 1f0fA2 LYS 7 HB2 -0.04 0.22 0.25 -0.04 1.87 2.26 1f0fA2 LYS 7 HB3 -0.04 0.01 0.04 -0.04 1.79 1.76 1f0fA2 LYS 7 HG2 0.01 -0.02 0.02 -0.04 1.46 1.42 1f0fA2 LYS 7 HG3 -0.02 0.01 0.06 -0.04 1.46 1.47 1f0fA2 LYS 7 HD2 -0.09 0.02 0.04 -0.04 1.69 1.62 1f0fA2 LYS 7 HD3 -0.05 -0.04 0.14 -0.04 1.68 1.69 1f0fA2 LYS 7 HE2 -0.15 0.01 0.02 -0.04 2.99 2.84 1f0fA2 LYS 7 HE3 0.04 -0.01 -0.04 -0.04 2.99 2.94 1f0fA2 ILE 8 H -0.12 0.23 -0.34 -0.55 8.25 7.46 1f0fA2 ILE 8 HA -0.13 0.09 0.47 -0.75 4.18 3.85 1f0fA2 ILE 8 HB -0.34 0.15 0.04 -0.04 1.89 1.70 1f0fA2 ILE 8 HG12 -0.31 0.05 0.13 -0.04 1.49 1.32 1f0fA2 ILE 8 HG13 -0.51 0.00 0.03 -0.04 1.21 0.69 1f0fA2 ILE 8 HG23 -0.26 -0.00 0.05 -0.04 0.93 0.68 1f0fA2 ILE 8 HD13 -0.16 -0.02 -0.09 -0.04 0.88 0.57 1f0fA2 LYS 9 H -0.09 0.19 -0.63 -0.55 8.42 7.34 1f0fA2 LYS 9 HA -0.33 0.09 0.48 -0.75 4.32 3.81 1f0fA2 LYS 9 HB2 -0.03 0.11 0.14 -0.04 1.87 2.04 1f0fA2 LYS 9 HB3 -0.06 0.02 0.01 -0.04 1.79 1.72 1f0fA2 LYS 9 HG2 -0.05 0.01 0.02 -0.04 1.46 1.40 1f0fA2 LYS 9 HG3 -0.02 -0.00 0.04 -0.04 1.46 1.44 1f0fA2 LYS 9 HD2 -0.01 -0.01 0.12 -0.04 1.69 1.74 1f0fA2 LYS 9 HD3 -0.03 0.00 0.03 -0.04 1.68 1.64 1f0fA2 LYS 9 HE2 0.04 -0.01 0.00 -0.04 2.99 2.99 1f0fA2 LYS 9 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 1f0fA2 PHE 10 H 0.10 0.26 -0.55 -0.55 8.34 7.60 1f0fA2 PHE 10 HA -0.01 0.11 0.54 -0.75 4.62 4.51 1f0fA2 PHE 10 HB2 -0.03 0.03 0.19 -0.04 3.15 3.30 1f0fA2 PHE 10 HB3 -0.02 0.04 0.04 -0.04 3.06 3.08 1f0fA2 PHE 10 HD2 -0.00 0.01 0.00 -0.04 7.28 7.25 1f0fA2 PHE 10 HE2 0.02 -0.00 0.00 -0.04 7.38 7.36 1f0fA2 PHE 10 HZ 0.02 -0.00 0.00 -0.04 7.32 7.30 1f0fA2 LEU 11 H 0.09 0.25 -0.17 -0.55 8.37 8.00 1f0fA2 LEU 11 HA 0.12 0.11 0.47 -0.75 4.35 4.29 1f0fA2 LEU 11 HB2 0.06 0.09 0.13 -0.04 1.64 1.87 1f0fA2 LEU 11 HB3 0.08 0.00 0.06 -0.04 1.64 1.75 1f0fA2 LEU 11 HG 0.07 -0.03 -0.03 -0.04 1.64 1.62 1f0fA2 LEU 11 HD13 -0.01 -0.01 0.02 -0.04 0.93 0.90 1f0fA2 LEU 11 HD23 0.03 0.00 0.02 -0.04 0.89 0.90 1f0fA2 HIS 12 H 0.12 0.13 -0.67 -0.55 8.41 7.44 1f0fA2 HIS 12 HA -0.04 0.06 0.48 -0.75 4.63 4.37 1f0fA2 HIS 12 HB2 -0.04 0.13 0.15 -0.04 3.26 3.47 1f0fA2 HIS 12 HB3 -0.05 -0.01 0.01 -0.04 3.20 3.11 1f0fA2 HIS 12 HD2 -0.02 -0.08 -0.16 -0.04 6.97 6.66 1f0fA2 HIS 12 HE1 0.01 -0.04 -0.03 -0.04 7.75 7.66 1f0fA2 SER 13 H 0.01 0.25 -0.31 -0.55 8.46 7.86 1f0fA2 SER 13 HA -0.16 0.02 0.32 -0.75 4.49 3.92 1f0fA2 SER 13 HB2 -0.20 -0.06 0.12 -0.04 3.95 3.77 1f0fA2 SER 13 HB3 -0.20 0.04 0.21 -0.04 3.93 3.95 1f0fA2 ALA 14 H -0.02 0.07 -1.09 -0.55 8.40 6.82 1f0fA2 ALA 14 HA -0.11 -0.01 0.39 -0.75 4.34 3.86 1f0fA2 ALA 14 HB3 0.02 0.01 0.08 -0.04 1.41 1.48 1f0fA2 LYS 15 H -0.12 0.61 -0.33 -0.55 8.42 8.03 1f0fA2 LYS 15 HA -0.08 -0.09 0.31 -0.75 4.32 3.70 1f0fA2 LYS 15 HB2 -0.11 -0.23 0.20 -0.04 1.87 1.69 1f0fA2 LYS 15 HB3 -0.13 0.01 0.22 -0.04 1.79 1.85 1f0fA2 LYS 15 HG2 -0.18 0.19 -0.06 -0.04 1.46 1.37 1f0fA2 LYS 15 HG3 -0.14 0.01 -0.18 -0.04 1.46 1.11 1f0fA2 LYS 15 HD2 -0.11 -0.13 0.02 -0.04 1.69 1.43 1f0fA2 LYS 15 HD3 -0.10 -0.02 -0.05 -0.04 1.68 1.47 1f0fA2 LYS 15 HE2 -0.06 -0.08 -0.07 -0.04 2.99 2.74 1f0fA2 LYS 15 HE3 -0.11 0.11 -0.09 -0.04 2.99 2.86 1f0fA2 LYS 16 H -0.08 -0.03 0.12 -0.55 8.42 7.87 1f0fA2 LYS 16 HA 0.00 -0.02 0.33 -0.75 4.32 3.87 1f0fA2 LYS 16 HB2 -0.05 -0.03 0.14 -0.04 1.87 1.89 1f0fA2 LYS 16 HB3 -0.02 0.03 -0.04 -0.04 1.79 1.72 1f0fA2 LYS 16 HG2 0.02 -0.03 0.11 -0.04 1.46 1.52 1f0fA2 LYS 16 HG3 -0.01 -0.00 0.08 -0.04 1.46 1.49 1f0fA2 LYS 16 HD2 -0.01 -0.00 0.03 -0.04 1.69 1.67 1f0fA2 LYS 16 HD3 0.00 0.02 0.01 -0.04 1.68 1.67 1f0fA2 LYS 16 HE2 0.02 -0.00 0.02 -0.04 2.99 2.98 1f0fA2 LYS 16 HE3 0.02 0.00 0.04 -0.04 2.99 3.00 1f0fA2 PHE 17 H 0.13 -0.01 0.08 -0.55 8.34 7.99 1f0fA2 PHE 17 HA -0.01 0.33 0.71 -0.75 4.62 4.91 1f0fA2 PHE 17 HB2 -0.00 -0.04 0.03 -0.04 3.15 3.10 1f0fA2 PHE 17 HB3 -0.00 -0.06 0.08 -0.04 3.06 3.04 1f0fA2 PHE 17 HD2 0.00 -0.06 -0.00 -0.04 7.28 7.18 1f0fA2 PHE 17 HE2 0.01 -0.06 0.01 -0.04 7.38 7.30 1f0fA2 PHE 17 HZ 0.02 -0.07 -0.01 -0.04 7.32 7.21