============================================================================= 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 10.863 3.807 -2.336 -99.200 -91.000 TRP6 2 1.020 12.242 5.300 -3.605 -99.200 -91.000 PHE 5 1.000 4.912 -6.395 5.193 -99.200 -91.000 PHE 10 1.000 -2.670 3.463 -3.250 -99.200 -91.000 HIS 12 0.900 -4.680 -4.583 4.430 -99.200 -91.000 PHE 17 1.000 -17.640 1.538 1.788 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f0fA4 LYS 1 HA -0.12 -0.01 0.13 -0.75 4.32 3.56 1f0fA4 LYS 1 HB2 0.02 -0.00 -0.02 -0.04 1.87 1.83 1f0fA4 LYS 1 HB3 0.06 -0.10 0.13 -0.04 1.79 1.83 1f0fA4 LYS 1 HG2 -0.03 0.01 0.04 -0.04 1.46 1.44 1f0fA4 LYS 1 HG3 0.00 0.00 0.01 -0.04 1.46 1.44 1f0fA4 LYS 1 HD2 0.02 0.01 0.02 -0.04 1.69 1.70 1f0fA4 LYS 1 HD3 0.01 -0.01 0.04 -0.04 1.68 1.68 1f0fA4 LYS 1 HE2 -0.02 0.01 0.01 -0.04 2.99 2.95 1f0fA4 LYS 1 HE3 -0.04 0.00 0.02 -0.04 2.99 2.93 1f0fA4 TRP 2 H 0.19 0.14 0.06 -0.55 7.97 7.81 1f0fA4 TRP 2 HA -0.00 0.19 0.94 -0.75 4.62 4.99 1f0fA4 TRP 2 HB2 -0.00 -0.02 0.09 -0.04 3.23 3.25 1f0fA4 TRP 2 HB3 0.00 -0.03 0.06 -0.04 3.23 3.23 1f0fA4 TRP 2 HD1 -0.01 -0.03 0.05 -0.04 7.22 7.20 1f0fA4 TRP 2 HE1 -0.02 -0.00 -0.01 -0.04 10.20 10.13 1f0fA4 TRP 2 HE3 -0.00 -0.02 -0.03 -0.04 7.59 7.50 1f0fA4 TRP 2 HZ2 -0.02 0.00 -0.01 -0.04 7.44 7.37 1f0fA4 TRP 2 HZ3 -0.01 -0.00 -0.02 -0.04 7.13 7.06 1f0fA4 TRP 2 HH2 -0.01 0.00 -0.01 -0.04 7.19 7.13 1f0fA4 LYS 3 H 0.23 0.27 0.12 -0.55 8.42 8.49 1f0fA4 LYS 3 HA 0.12 0.22 0.95 -0.75 4.32 4.86 1f0fA4 LYS 3 HB2 0.11 0.09 0.04 -0.04 1.87 2.06 1f0fA4 LYS 3 HB3 0.13 -0.17 0.02 -0.04 1.79 1.72 1f0fA4 LYS 3 HG2 0.04 0.01 -0.03 -0.04 1.46 1.44 1f0fA4 LYS 3 HG3 0.07 0.14 -0.10 -0.04 1.46 1.53 1f0fA4 LYS 3 HD2 0.07 -0.05 -0.47 -0.04 1.69 1.20 1f0fA4 LYS 3 HD3 0.05 0.03 -0.17 -0.04 1.68 1.56 1f0fA4 LYS 3 HE2 0.02 -0.03 -0.06 -0.04 2.99 2.88 1f0fA4 LYS 3 HE3 0.03 0.00 -0.08 -0.04 2.99 2.90 1f0fA4 LEU 4 H 0.11 0.27 0.17 -0.55 8.37 8.37 1f0fA4 LEU 4 HA 0.10 0.14 0.53 -0.75 4.35 4.37 1f0fA4 LEU 4 HB2 0.07 0.05 0.15 -0.04 1.64 1.87 1f0fA4 LEU 4 HB3 0.14 0.05 0.04 -0.04 1.64 1.82 1f0fA4 LEU 4 HG 0.06 -0.01 0.13 -0.04 1.64 1.78 1f0fA4 LEU 4 HD13 0.02 0.02 0.02 -0.04 0.93 0.96 1f0fA4 LEU 4 HD23 0.09 0.01 0.01 -0.04 0.89 0.95 1f0fA4 PHE 5 H 0.27 0.09 -0.31 -0.55 8.34 7.83 1f0fA4 PHE 5 HA 0.01 0.14 0.49 -0.75 4.62 4.51 1f0fA4 PHE 5 HB2 0.02 -0.04 0.08 -0.04 3.15 3.16 1f0fA4 PHE 5 HB3 0.01 0.08 -0.03 -0.04 3.06 3.07 1f0fA4 PHE 5 HD2 0.00 -0.02 -0.05 -0.04 7.28 7.17 1f0fA4 PHE 5 HE2 -0.00 0.03 -0.01 -0.04 7.38 7.36 1f0fA4 PHE 5 HZ 0.00 0.03 0.00 -0.04 7.32 7.31 1f0fA4 LYS 6 H 0.15 0.29 -0.59 -0.55 8.42 7.72 1f0fA4 LYS 6 HA 0.05 0.15 0.61 -0.75 4.32 4.38 1f0fA4 LYS 6 HB2 0.08 -0.01 0.08 -0.04 1.87 1.98 1f0fA4 LYS 6 HB3 0.11 0.19 0.16 -0.04 1.79 2.21 1f0fA4 LYS 6 HG2 0.04 0.01 -0.09 -0.04 1.46 1.39 1f0fA4 LYS 6 HG3 0.03 -0.05 0.11 -0.04 1.46 1.51 1f0fA4 LYS 6 HD2 0.03 -0.00 0.03 -0.04 1.69 1.70 1f0fA4 LYS 6 HD3 0.01 0.05 0.04 -0.04 1.68 1.75 1f0fA4 LYS 6 HE2 0.00 -0.02 0.02 -0.04 2.99 2.96 1f0fA4 LYS 6 HE3 -0.03 0.05 0.02 -0.04 2.99 2.99 1f0fA4 LYS 7 H 0.08 0.22 -0.18 -0.55 8.42 7.98 1f0fA4 LYS 7 HA 0.07 0.11 0.50 -0.75 4.32 4.24 1f0fA4 LYS 7 HB2 0.06 0.18 0.18 -0.04 1.87 2.24 1f0fA4 LYS 7 HB3 0.07 0.02 0.07 -0.04 1.79 1.91 1f0fA4 LYS 7 HG2 0.05 -0.00 0.01 -0.04 1.46 1.47 1f0fA4 LYS 7 HG3 0.07 0.00 0.08 -0.04 1.46 1.57 1f0fA4 LYS 7 HD2 0.04 0.01 0.04 -0.04 1.69 1.73 1f0fA4 LYS 7 HD3 0.02 0.02 0.01 -0.04 1.68 1.69 1f0fA4 LYS 7 HE2 0.04 0.01 0.04 -0.04 2.99 3.04 1f0fA4 LYS 7 HE3 0.04 0.01 0.01 -0.04 2.99 3.01 1f0fA4 ILE 8 H -0.02 0.17 -0.54 -0.55 8.25 7.30 1f0fA4 ILE 8 HA 0.00 0.10 0.47 -0.75 4.18 4.00 1f0fA4 ILE 8 HB -0.33 0.20 0.04 -0.04 1.89 1.75 1f0fA4 ILE 8 HG12 -0.08 0.01 0.01 -0.04 1.49 1.39 1f0fA4 ILE 8 HG13 -0.07 0.09 0.08 -0.04 1.21 1.27 1f0fA4 ILE 8 HG23 -0.24 -0.01 0.04 -0.04 0.93 0.68 1f0fA4 ILE 8 HD13 -0.52 -0.00 0.02 -0.04 0.88 0.33 1f0fA4 LYS 9 H -0.01 0.25 -0.58 -0.55 8.42 7.53 1f0fA4 LYS 9 HA -0.07 0.07 0.49 -0.75 4.32 4.07 1f0fA4 LYS 9 HB2 -0.03 0.02 0.13 -0.04 1.87 1.95 1f0fA4 LYS 9 HB3 0.05 0.29 0.18 -0.04 1.79 2.26 1f0fA4 LYS 9 HG2 0.03 0.01 0.02 -0.04 1.46 1.48 1f0fA4 LYS 9 HG3 0.10 0.00 -0.20 -0.04 1.46 1.32 1f0fA4 LYS 9 HD2 0.05 -0.05 0.08 -0.04 1.69 1.73 1f0fA4 LYS 9 HD3 -0.05 -0.01 0.11 -0.04 1.68 1.69 1f0fA4 LYS 9 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 1f0fA4 LYS 9 HE3 0.02 0.01 0.00 -0.04 2.99 2.98 1f0fA4 PHE 10 H 0.21 0.26 -0.31 -0.55 8.34 7.94 1f0fA4 PHE 10 HA 0.02 0.09 0.41 -0.75 4.62 4.39 1f0fA4 PHE 10 HB2 0.02 0.01 0.15 -0.04 3.15 3.29 1f0fA4 PHE 10 HB3 0.02 0.09 0.03 -0.04 3.06 3.16 1f0fA4 PHE 10 HD2 0.02 -0.00 -0.00 -0.04 7.28 7.25 1f0fA4 PHE 10 HE2 0.02 0.00 -0.01 -0.04 7.38 7.35 1f0fA4 PHE 10 HZ 0.02 0.00 -0.01 -0.04 7.32 7.29 1f0fA4 LEU 11 H 0.14 0.19 -0.51 -0.55 8.37 7.65 1f0fA4 LEU 11 HA -0.02 0.09 0.43 -0.75 4.35 4.10 1f0fA4 LEU 11 HB2 0.12 0.13 0.18 -0.04 1.64 2.03 1f0fA4 LEU 11 HB3 0.08 0.00 -0.01 -0.04 1.64 1.68 1f0fA4 LEU 11 HG 0.03 0.01 0.02 -0.04 1.64 1.66 1f0fA4 LEU 11 HD13 0.10 0.00 0.04 -0.04 0.93 1.03 1f0fA4 LEU 11 HD23 0.04 -0.01 0.01 -0.04 0.89 0.88 1f0fA4 HIS 12 H 0.23 0.35 -0.17 -0.55 8.41 8.27 1f0fA4 HIS 12 HA -0.03 0.06 0.45 -0.75 4.63 4.35 1f0fA4 HIS 12 HB2 -0.02 0.08 0.23 -0.04 3.26 3.52 1f0fA4 HIS 12 HB3 -0.02 -0.00 0.03 -0.04 3.20 3.16 1f0fA4 HIS 12 HD2 -0.04 0.02 0.04 -0.04 6.97 6.94 1f0fA4 HIS 12 HE1 -0.03 -0.01 -0.00 -0.04 7.75 7.66 1f0fA4 SER 13 H 0.07 0.45 -0.32 -0.55 8.46 8.12 1f0fA4 SER 13 HA -0.00 0.03 0.44 -0.75 4.49 4.20 1f0fA4 SER 13 HB2 0.07 -0.00 0.11 -0.04 3.95 4.09 1f0fA4 SER 13 HB3 -0.04 0.05 0.16 -0.04 3.93 4.06 1f0fA4 ALA 14 H -0.10 0.19 -0.78 -0.55 8.40 7.16 1f0fA4 ALA 14 HA -0.15 0.06 0.47 -0.75 4.34 3.96 1f0fA4 ALA 14 HB3 -0.16 0.05 0.12 -0.04 1.41 1.38 1f0fA4 LYS 15 H -0.06 0.28 -0.49 -0.55 8.42 7.60 1f0fA4 LYS 15 HA -0.01 0.03 0.50 -0.75 4.32 4.08 1f0fA4 LYS 15 HB2 -0.10 0.17 0.22 -0.04 1.87 2.12 1f0fA4 LYS 15 HB3 -0.06 -0.06 -0.00 -0.04 1.79 1.63 1f0fA4 LYS 15 HG2 -0.05 -0.04 0.06 -0.04 1.46 1.40 1f0fA4 LYS 15 HG3 -0.09 0.02 -0.01 -0.04 1.46 1.35 1f0fA4 LYS 15 HD2 -0.17 -0.04 -0.01 -0.04 1.69 1.43 1f0fA4 LYS 15 HD3 -0.28 0.00 0.04 -0.04 1.68 1.40 1f0fA4 LYS 15 HE2 -0.09 0.01 0.00 -0.04 2.99 2.87 1f0fA4 LYS 15 HE3 -0.05 -0.01 0.02 -0.04 2.99 2.91 1f0fA4 LYS 16 H -0.05 0.21 -0.41 -0.55 8.42 7.62 1f0fA4 LYS 16 HA -0.16 0.02 0.56 -0.75 4.32 3.98 1f0fA4 LYS 16 HB2 -0.07 0.12 0.21 -0.04 1.87 2.08 1f0fA4 LYS 16 HB3 -0.15 -0.01 0.08 -0.04 1.79 1.66 1f0fA4 LYS 16 HG2 -0.08 -0.02 -0.07 -0.04 1.46 1.25 1f0fA4 LYS 16 HG3 -0.04 0.09 0.03 -0.04 1.46 1.50 1f0fA4 LYS 16 HD2 -0.06 -0.01 0.02 -0.04 1.69 1.60 1f0fA4 LYS 16 HD3 -0.10 -0.01 -0.00 -0.04 1.68 1.53 1f0fA4 LYS 16 HE2 -0.03 -0.02 -0.02 -0.04 2.99 2.88 1f0fA4 LYS 16 HE3 -0.00 0.01 -0.04 -0.04 2.99 2.92 1f0fA4 PHE 17 H -0.04 0.19 0.04 -0.55 8.34 7.98 1f0fA4 PHE 17 HA -0.03 0.15 0.24 -0.75 4.62 4.22 1f0fA4 PHE 17 HB2 -0.02 -0.02 0.06 -0.04 3.15 3.12 1f0fA4 PHE 17 HB3 -0.03 0.08 0.03 -0.04 3.06 3.11 1f0fA4 PHE 17 HD2 -0.02 0.08 0.07 -0.04 7.28 7.37 1f0fA4 PHE 17 HE2 -0.01 -0.01 0.03 -0.04 7.38 7.34 1f0fA4 PHE 17 HZ -0.01 -0.02 0.02 -0.04 7.32 7.26