============================================================================= 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 12.984 4.083 0.142 -99.200 -91.000 TRP6 2 1.020 14.191 5.670 1.473 -99.200 -91.000 PHE 5 1.000 6.758 -6.392 -1.161 -99.200 -91.000 PHE 13 1.000 -2.297 -1.027 1.330 -99.200 -91.000 HIS 15 0.900 -9.723 1.438 -6.226 -99.200 -91.000 PHE 20 1.000 -12.312 -5.663 2.582 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f0dA12 LYS 1 HA 0.13 -0.03 0.14 -0.75 4.32 3.81 1f0dA12 LYS 1 HB2 0.13 -0.10 0.16 -0.04 1.87 2.01 1f0dA12 LYS 1 HB3 0.07 0.02 0.08 -0.04 1.79 1.92 1f0dA12 LYS 1 HG2 0.06 -0.00 -0.05 -0.04 1.46 1.43 1f0dA12 LYS 1 HG3 0.14 0.20 0.02 -0.04 1.46 1.78 1f0dA12 LYS 1 HD2 0.05 0.02 0.04 -0.04 1.69 1.76 1f0dA12 LYS 1 HD3 0.07 -0.02 0.04 -0.04 1.68 1.72 1f0dA12 LYS 1 HE2 0.13 -0.06 0.06 -0.04 2.99 3.08 1f0dA12 LYS 1 HE3 0.12 -0.07 0.09 -0.04 2.99 3.09 1f0dA12 TRP 2 H 0.30 0.04 0.12 -0.55 7.97 7.89 1f0dA12 TRP 2 HA 0.01 0.18 0.62 -0.75 4.62 4.67 1f0dA12 TRP 2 HB2 0.01 0.04 0.10 -0.04 3.23 3.34 1f0dA12 TRP 2 HB3 0.02 -0.09 0.03 -0.04 3.23 3.15 1f0dA12 TRP 2 HD1 0.01 -0.03 -0.16 -0.04 7.22 7.00 1f0dA12 TRP 2 HE1 -0.00 0.04 -0.05 -0.04 10.20 10.15 1f0dA12 TRP 2 HE3 0.01 0.03 -0.07 -0.04 7.59 7.51 1f0dA12 TRP 2 HZ2 -0.00 0.01 -0.01 -0.04 7.44 7.40 1f0dA12 TRP 2 HZ3 0.00 0.02 -0.02 -0.04 7.13 7.10 1f0dA12 TRP 2 HH2 0.00 0.01 -0.00 -0.04 7.19 7.16 1f0dA12 LYS 3 H -0.99 0.19 0.08 -0.55 8.42 7.15 1f0dA12 LYS 3 HA -0.06 0.17 0.52 -0.75 4.32 4.19 1f0dA12 LYS 3 HB2 -0.40 0.03 0.13 -0.04 1.87 1.59 1f0dA12 LYS 3 HB3 -0.15 -0.02 0.17 -0.04 1.79 1.75 1f0dA12 LYS 3 HG2 -0.19 0.04 0.01 -0.04 1.46 1.28 1f0dA12 LYS 3 HG3 -0.37 0.02 -0.05 -0.04 1.46 1.02 1f0dA12 LYS 3 HD2 -0.28 0.01 0.03 -0.04 1.69 1.41 1f0dA12 LYS 3 HD3 -0.35 0.05 0.02 -0.04 1.68 1.36 1f0dA12 LYS 3 HE2 -1.37 -0.10 0.10 -0.04 2.99 1.57 1f0dA12 LYS 3 HE3 -0.64 0.01 0.02 -0.04 2.99 2.34 1f0dA12 LEU 4 H 0.19 0.45 -0.72 -0.55 8.37 7.74 1f0dA12 LEU 4 HA 0.19 0.08 0.29 -0.75 4.35 4.17 1f0dA12 LEU 4 HB2 0.22 0.03 0.05 -0.04 1.64 1.89 1f0dA12 LEU 4 HB3 0.21 0.03 0.11 -0.04 1.64 1.95 1f0dA12 LEU 4 HG 0.12 0.00 -0.28 -0.04 1.64 1.44 1f0dA12 LEU 4 HD13 0.05 -0.01 -0.07 -0.04 0.93 0.86 1f0dA12 LEU 4 HD23 0.10 0.02 -0.02 -0.04 0.89 0.94 1f0dA12 PHE 5 H 0.29 0.20 -0.11 -0.55 8.34 8.17 1f0dA12 PHE 5 HA 0.01 0.06 0.37 -0.75 4.62 4.31 1f0dA12 PHE 5 HB2 0.01 0.01 0.10 -0.04 3.15 3.23 1f0dA12 PHE 5 HB3 0.00 0.07 -0.08 -0.04 3.06 3.02 1f0dA12 PHE 5 HD2 0.03 -0.01 0.01 -0.04 7.28 7.26 1f0dA12 PHE 5 HE2 0.03 0.02 -0.00 -0.04 7.38 7.39 1f0dA12 PHE 5 HZ 0.03 0.02 0.00 -0.04 7.32 7.32 1f0dA12 LYS 6 H 0.08 0.17 -0.73 -0.55 8.42 7.39 1f0dA12 LYS 6 HA -0.04 0.07 0.46 -0.75 4.32 4.06 1f0dA12 LYS 6 HB2 -0.02 -0.09 0.08 -0.04 1.87 1.80 1f0dA12 LYS 6 HB3 -0.06 0.22 0.10 -0.04 1.79 2.01 1f0dA12 LYS 6 HG2 -0.09 -0.01 0.05 -0.04 1.46 1.37 1f0dA12 LYS 6 HG3 -0.10 0.02 0.20 -0.04 1.46 1.54 1f0dA12 LYS 6 HD2 -0.05 0.00 0.04 -0.04 1.69 1.64 1f0dA12 LYS 6 HD3 -0.02 -0.00 0.04 -0.04 1.68 1.65 1f0dA12 LYS 6 HE2 -0.05 -0.03 0.02 -0.04 2.99 2.89 1f0dA12 LYS 6 HE3 -0.11 -0.01 0.04 -0.04 2.99 2.88 1f0dA12 LYS 7 H -0.03 0.67 -0.47 -0.55 8.42 8.05 1f0dA12 LYS 7 HA -0.08 0.14 0.77 -0.75 4.32 4.40 1f0dA12 LYS 7 HB2 0.04 0.10 0.13 -0.04 1.87 2.10 1f0dA12 LYS 7 HB3 0.01 -0.05 0.01 -0.04 1.79 1.72 1f0dA12 LYS 7 HG2 -0.00 -0.02 0.06 -0.04 1.46 1.45 1f0dA12 LYS 7 HG3 0.03 0.02 -0.11 -0.04 1.46 1.35 1f0dA12 LYS 7 HD2 0.10 -0.01 -0.02 -0.04 1.69 1.72 1f0dA12 LYS 7 HD3 0.15 -0.04 -0.04 -0.04 1.68 1.71 1f0dA12 LYS 7 HE2 0.04 -0.00 -0.02 -0.04 2.99 2.97 1f0dA12 LYS 7 HE3 0.02 -0.01 0.03 -0.04 2.99 2.98 1f0dA12 ILE 8 H -0.13 0.29 -0.12 -0.55 8.25 7.74 1f0dA12 ILE 8 HA -0.10 0.09 0.58 -0.75 4.18 4.00 1f0dA12 ILE 8 HB -0.32 0.11 0.11 -0.04 1.89 1.74 1f0dA12 ILE 8 HG12 -0.17 0.17 0.03 -0.04 1.49 1.47 1f0dA12 ILE 8 HG13 -0.51 -0.06 -0.02 -0.04 1.21 0.58 1f0dA12 ILE 8 HG23 -0.19 -0.01 0.05 -0.04 0.93 0.73 1f0dA12 ILE 8 HD13 -0.11 0.00 -0.08 -0.04 0.88 0.65 1f0dA12 GLY 9 H -0.21 0.24 -0.29 -0.55 8.43 7.62 1f0dA12 GLY 9 HA2 0.01 0.08 0.88 -0.51 4.01 4.47 1f0dA12 GLY 9 HA3 -0.02 0.06 0.29 -0.51 4.01 3.83 1f0dA12 ILE 10 H -0.09 -0.03 -0.01 -0.55 8.25 7.58 1f0dA12 ILE 10 HA -0.43 0.22 0.71 -0.75 4.18 3.93 1f0dA12 ILE 10 HB -0.28 0.23 -0.23 -0.04 1.89 1.57 1f0dA12 ILE 10 HG12 -0.06 -0.04 -0.22 -0.04 1.49 1.13 1f0dA12 ILE 10 HG13 -0.12 0.02 0.06 -0.04 1.21 1.14 1f0dA12 ILE 10 HG23 -0.08 0.02 -0.04 -0.04 0.93 0.78 1f0dA12 ILE 10 HD13 -0.07 0.02 -0.00 -0.04 0.88 0.79 1f0dA12 GLY 11 H -0.02 0.15 0.16 -0.55 8.43 8.17 1f0dA12 GLY 11 HA2 -0.00 0.20 0.57 -0.51 4.01 4.27 1f0dA12 GLY 11 HA3 0.01 0.11 0.38 -0.51 4.01 4.00 1f0dA12 LYS 12 H 0.09 0.06 0.04 -0.55 8.42 8.06 1f0dA12 LYS 12 HA 0.23 0.17 0.53 -0.75 4.32 4.49 1f0dA12 LYS 12 HB2 0.12 0.02 0.13 -0.04 1.87 2.11 1f0dA12 LYS 12 HB3 0.18 0.05 -0.03 -0.04 1.79 1.96 1f0dA12 LYS 12 HG2 0.23 -0.04 0.12 -0.04 1.46 1.73 1f0dA12 LYS 12 HG3 0.14 0.05 0.04 -0.04 1.46 1.64 1f0dA12 LYS 12 HD2 0.05 0.04 0.00 -0.04 1.69 1.74 1f0dA12 LYS 12 HD3 0.10 0.02 -0.02 -0.04 1.68 1.74 1f0dA12 LYS 12 HE2 0.07 -0.01 -0.03 -0.04 2.99 2.98 1f0dA12 LYS 12 HE3 0.04 0.05 -0.04 -0.04 2.99 3.00 1f0dA12 PHE 13 H 0.28 -0.02 -0.84 -0.55 8.34 7.21 1f0dA12 PHE 13 HA 0.04 0.08 0.27 -0.75 4.62 4.26 1f0dA12 PHE 13 HB2 0.00 -0.03 -0.10 -0.04 3.15 2.98 1f0dA12 PHE 13 HB3 0.01 0.07 -0.10 -0.04 3.06 3.00 1f0dA12 PHE 13 HD2 0.02 -0.11 -0.14 -0.04 7.28 7.00 1f0dA12 PHE 13 HE2 0.03 -0.04 0.01 -0.04 7.38 7.34 1f0dA12 PHE 13 HZ 0.04 -0.03 0.02 -0.04 7.32 7.31 1f0dA12 LEU 14 H 0.08 0.30 -0.57 -0.55 8.37 7.64 1f0dA12 LEU 14 HA 0.01 0.10 0.50 -0.75 4.35 4.21 1f0dA12 LEU 14 HB2 -0.06 0.15 0.13 -0.04 1.64 1.81 1f0dA12 LEU 14 HB3 -0.16 0.03 -0.03 -0.04 1.64 1.43 1f0dA12 LEU 14 HG -0.03 0.01 0.03 -0.04 1.64 1.61 1f0dA12 LEU 14 HD13 0.05 -0.02 -0.09 -0.04 0.93 0.83 1f0dA12 LEU 14 HD23 -0.03 0.01 0.02 -0.04 0.89 0.86 1f0dA12 HIS 15 H 0.01 0.21 -0.40 -0.55 8.41 7.68 1f0dA12 HIS 15 HA -0.03 0.09 0.45 -0.75 4.63 4.38 1f0dA12 HIS 15 HB2 0.01 0.18 0.23 -0.04 3.26 3.65 1f0dA12 HIS 15 HB3 -0.03 0.00 0.05 -0.04 3.20 3.18 1f0dA12 HIS 15 HD2 0.02 -0.07 0.03 -0.04 6.97 6.89 1f0dA12 HIS 15 HE1 -0.01 0.01 -0.01 -0.04 7.75 7.70 1f0dA12 SER 16 H 0.04 0.24 -0.56 -0.55 8.46 7.63 1f0dA12 SER 16 HA -0.13 0.11 0.56 -0.75 4.49 4.28 1f0dA12 SER 16 HB2 -0.02 -0.03 0.03 -0.04 3.95 3.89 1f0dA12 SER 16 HB3 -0.09 0.16 0.15 -0.04 3.93 4.11 1f0dA12 ALA 17 H -0.00 0.30 -0.15 -0.55 8.40 8.01 1f0dA12 ALA 17 HA 0.14 0.04 0.49 -0.75 4.34 4.26 1f0dA12 ALA 17 HB3 0.03 0.03 0.12 -0.04 1.41 1.54 1f0dA12 LYS 18 H -0.05 0.14 -0.70 -0.55 8.42 7.26 1f0dA12 LYS 18 HA -0.02 0.09 0.54 -0.75 4.32 4.17 1f0dA12 LYS 18 HB2 0.01 0.17 0.22 -0.04 1.87 2.23 1f0dA12 LYS 18 HB3 -0.00 0.00 -0.03 -0.04 1.79 1.71 1f0dA12 LYS 18 HG2 0.00 -0.02 0.05 -0.04 1.46 1.45 1f0dA12 LYS 18 HG3 -0.01 -0.01 -0.00 -0.04 1.46 1.39 1f0dA12 LYS 18 HD2 0.12 -0.02 -0.02 -0.04 1.69 1.72 1f0dA12 LYS 18 HD3 0.01 -0.04 -0.03 -0.04 1.68 1.59 1f0dA12 LYS 18 HE2 -0.10 0.11 -0.53 -0.04 2.99 2.43 1f0dA12 LYS 18 HE3 -0.21 -0.07 -0.14 -0.04 2.99 2.54 1f0dA12 LYS 19 H -0.29 0.17 -0.40 -0.55 8.42 7.35 1f0dA12 LYS 19 HA -0.23 0.08 0.53 -0.75 4.32 3.93 1f0dA12 LYS 19 HB2 -0.35 -0.02 0.10 -0.04 1.87 1.56 1f0dA12 LYS 19 HB3 -0.93 0.09 0.12 -0.04 1.79 1.03 1f0dA12 LYS 19 HG2 -1.30 -0.00 -0.09 -0.04 1.46 0.03 1f0dA12 LYS 19 HG3 -0.32 -0.01 0.14 -0.04 1.46 1.22 1f0dA12 LYS 19 HD2 -0.23 -0.01 0.03 -0.04 1.69 1.44 1f0dA12 LYS 19 HD3 -0.35 -0.02 0.01 -0.04 1.68 1.28 1f0dA12 LYS 19 HE2 -0.01 -0.04 0.01 -0.04 2.99 2.91 1f0dA12 LYS 19 HE3 -0.02 0.00 0.02 -0.04 2.99 2.96 1f0dA12 PHE 20 H -0.16 0.07 -0.80 -0.55 8.34 6.89 1f0dA12 PHE 20 HA -0.01 0.19 0.67 -0.75 4.62 4.71 1f0dA12 PHE 20 HB2 -0.02 0.03 0.05 -0.04 3.15 3.17 1f0dA12 PHE 20 HB3 -0.02 -0.05 0.03 -0.04 3.06 2.98 1f0dA12 PHE 20 HD2 -0.03 0.04 -0.06 -0.04 7.28 7.18 1f0dA12 PHE 20 HE2 -0.03 -0.06 -0.03 -0.04 7.38 7.21 1f0dA12 PHE 20 HZ -0.02 -0.05 -0.03 -0.04 7.32 7.17