============================================================================= 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 -13.157 2.511 2.001 -99.200 -91.000 TRP6 2 1.020 -14.958 4.001 1.467 -99.200 -91.000 PHE 5 1.000 -4.622 -2.596 6.228 -99.200 -91.000 PHE 10 1.000 1.043 0.381 -6.200 -99.200 -91.000 HIS 12 0.900 4.804 -1.382 3.890 -99.200 -91.000 PHE 17 1.000 17.694 1.150 -2.418 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f0fA6 LYS 1 HA 0.09 -0.08 0.17 -0.75 4.32 3.74 1f0fA6 LYS 1 HB2 0.04 0.01 0.06 -0.04 1.87 1.95 1f0fA6 LYS 1 HB3 0.05 0.00 0.14 -0.04 1.79 1.94 1f0fA6 LYS 1 HG2 -0.03 0.02 -0.00 -0.04 1.46 1.40 1f0fA6 LYS 1 HG3 -0.04 -0.05 -0.18 -0.04 1.46 1.15 1f0fA6 LYS 1 HD2 0.03 -0.00 0.01 -0.04 1.69 1.69 1f0fA6 LYS 1 HD3 0.00 0.02 -0.00 -0.04 1.68 1.66 1f0fA6 LYS 1 HE2 0.01 -0.07 -0.08 -0.04 2.99 2.81 1f0fA6 LYS 1 HE3 -0.00 0.03 -0.02 -0.04 2.99 2.95 1f0fA6 TRP 2 H 0.20 0.14 -0.03 -0.55 7.97 7.74 1f0fA6 TRP 2 HA 0.01 0.10 0.63 -0.75 4.62 4.60 1f0fA6 TRP 2 HB2 0.00 0.12 -0.37 -0.04 3.23 2.94 1f0fA6 TRP 2 HB3 0.01 -0.05 0.17 -0.04 3.23 3.32 1f0fA6 TRP 2 HD1 -0.01 -0.24 -0.11 -0.04 7.22 6.82 1f0fA6 TRP 2 HE1 -0.02 -0.02 -0.00 -0.04 10.20 10.11 1f0fA6 TRP 2 HE3 -0.00 0.10 -0.04 -0.04 7.59 7.61 1f0fA6 TRP 2 HZ2 -0.02 -0.02 0.01 -0.04 7.44 7.37 1f0fA6 TRP 2 HZ3 -0.01 0.01 0.01 -0.04 7.13 7.10 1f0fA6 TRP 2 HH2 -0.01 -0.01 0.01 -0.04 7.19 7.14 1f0fA6 LYS 3 H -0.04 0.24 -0.01 -0.55 8.42 8.06 1f0fA6 LYS 3 HA 0.18 0.21 0.89 -0.75 4.32 4.85 1f0fA6 LYS 3 HB2 0.02 0.05 0.14 -0.04 1.87 2.03 1f0fA6 LYS 3 HB3 0.06 -0.03 0.26 -0.04 1.79 2.04 1f0fA6 LYS 3 HG2 0.09 0.01 -0.13 -0.04 1.46 1.38 1f0fA6 LYS 3 HG3 0.05 0.05 0.01 -0.04 1.46 1.53 1f0fA6 LYS 3 HD2 0.11 -0.09 0.05 -0.04 1.69 1.72 1f0fA6 LYS 3 HD3 0.15 0.06 0.08 -0.04 1.68 1.92 1f0fA6 LYS 3 HE2 0.04 0.02 0.00 -0.04 2.99 3.02 1f0fA6 LYS 3 HE3 0.04 0.00 0.00 -0.04 2.99 2.99 1f0fA6 LEU 4 H 0.30 0.36 -0.23 -0.55 8.37 8.25 1f0fA6 LEU 4 HA 0.07 0.14 0.57 -0.75 4.35 4.38 1f0fA6 LEU 4 HB2 0.37 0.04 0.04 -0.04 1.64 2.05 1f0fA6 LEU 4 HB3 0.18 0.07 0.02 -0.04 1.64 1.86 1f0fA6 LEU 4 HG 0.07 -0.10 0.20 -0.04 1.64 1.76 1f0fA6 LEU 4 HD13 0.05 0.02 0.04 -0.04 0.93 1.00 1f0fA6 LEU 4 HD23 0.16 0.03 0.01 -0.04 0.89 1.05 1f0fA6 PHE 5 H 0.25 0.12 -0.55 -0.55 8.34 7.60 1f0fA6 PHE 5 HA 0.04 0.12 0.45 -0.75 4.62 4.47 1f0fA6 PHE 5 HB2 0.05 -0.01 0.08 -0.04 3.15 3.23 1f0fA6 PHE 5 HB3 0.02 0.06 -0.06 -0.04 3.06 3.05 1f0fA6 PHE 5 HD2 0.01 -0.02 0.09 -0.04 7.28 7.32 1f0fA6 PHE 5 HE2 -0.00 0.02 0.01 -0.04 7.38 7.37 1f0fA6 PHE 5 HZ 0.01 0.03 0.00 -0.04 7.32 7.32 1f0fA6 LYS 6 H 0.16 0.23 -0.43 -0.55 8.42 7.81 1f0fA6 LYS 6 HA 0.12 0.15 0.53 -0.75 4.32 4.37 1f0fA6 LYS 6 HB2 0.08 0.11 0.13 -0.04 1.87 2.14 1f0fA6 LYS 6 HB3 0.07 0.04 -0.03 -0.04 1.79 1.82 1f0fA6 LYS 6 HG2 0.07 0.03 0.03 -0.04 1.46 1.55 1f0fA6 LYS 6 HG3 0.07 0.01 0.04 -0.04 1.46 1.53 1f0fA6 LYS 6 HD2 0.04 0.04 0.04 -0.04 1.69 1.76 1f0fA6 LYS 6 HD3 0.03 0.03 0.00 -0.04 1.68 1.70 1f0fA6 LYS 6 HE2 0.11 -0.17 -0.15 -0.04 2.99 2.74 1f0fA6 LYS 6 HE3 0.07 0.02 0.02 -0.04 2.99 3.06 1f0fA6 LYS 7 H 0.09 0.24 -0.32 -0.55 8.42 7.88 1f0fA6 LYS 7 HA 0.05 0.10 0.49 -0.75 4.32 4.21 1f0fA6 LYS 7 HB2 0.00 -0.01 0.12 -0.04 1.87 1.94 1f0fA6 LYS 7 HB3 0.04 0.24 0.18 -0.04 1.79 2.22 1f0fA6 LYS 7 HG2 0.03 0.03 -0.06 -0.04 1.46 1.41 1f0fA6 LYS 7 HG3 0.04 -0.05 -0.00 -0.04 1.46 1.41 1f0fA6 LYS 7 HD2 -0.01 0.01 0.02 -0.04 1.69 1.67 1f0fA6 LYS 7 HD3 -0.02 0.02 0.01 -0.04 1.68 1.65 1f0fA6 LYS 7 HE2 -0.09 -0.04 0.08 -0.04 2.99 2.90 1f0fA6 LYS 7 HE3 -0.09 0.00 0.02 -0.04 2.99 2.89 1f0fA6 ILE 8 H 0.11 0.22 -0.36 -0.55 8.25 7.67 1f0fA6 ILE 8 HA 0.09 0.09 0.45 -0.75 4.18 4.05 1f0fA6 ILE 8 HB 0.17 0.17 0.05 -0.04 1.89 2.24 1f0fA6 ILE 8 HG12 -0.01 0.01 0.00 -0.04 1.49 1.45 1f0fA6 ILE 8 HG13 -0.01 0.05 0.09 -0.04 1.21 1.31 1f0fA6 ILE 8 HG23 0.06 0.00 0.04 -0.04 0.93 1.00 1f0fA6 ILE 8 HD13 -0.33 -0.00 0.01 -0.04 0.88 0.52 1f0fA6 LYS 9 H 0.13 0.21 -0.82 -0.55 8.42 7.39 1f0fA6 LYS 9 HA -0.10 0.10 0.56 -0.75 4.32 4.13 1f0fA6 LYS 9 HB2 0.07 0.02 0.14 -0.04 1.87 2.06 1f0fA6 LYS 9 HB3 0.13 0.12 0.07 -0.04 1.79 2.07 1f0fA6 LYS 9 HG2 -0.06 -0.01 0.10 -0.04 1.46 1.44 1f0fA6 LYS 9 HG3 -0.00 -0.01 0.04 -0.04 1.46 1.45 1f0fA6 LYS 9 HD2 0.02 0.01 -0.03 -0.04 1.69 1.65 1f0fA6 LYS 9 HD3 -0.02 -0.04 -0.07 -0.04 1.68 1.51 1f0fA6 LYS 9 HE2 -0.01 0.00 0.01 -0.04 2.99 2.94 1f0fA6 LYS 9 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.93 1f0fA6 PHE 10 H 0.29 0.31 -0.25 -0.55 8.34 8.13 1f0fA6 PHE 10 HA 0.04 0.09 0.51 -0.75 4.62 4.51 1f0fA6 PHE 10 HB2 0.03 0.08 0.22 -0.04 3.15 3.44 1f0fA6 PHE 10 HB3 0.03 0.02 0.01 -0.04 3.06 3.08 1f0fA6 PHE 10 HD2 0.02 0.02 0.01 -0.04 7.28 7.29 1f0fA6 PHE 10 HE2 0.01 -0.00 -0.00 -0.04 7.38 7.35 1f0fA6 PHE 10 HZ 0.01 -0.00 -0.00 -0.04 7.32 7.29 1f0fA6 LEU 11 H 0.19 0.20 -0.49 -0.55 8.37 7.72 1f0fA6 LEU 11 HA 0.11 0.11 0.49 -0.75 4.35 4.30 1f0fA6 LEU 11 HB2 0.16 0.08 0.11 -0.04 1.64 1.94 1f0fA6 LEU 11 HB3 0.15 0.01 -0.01 -0.04 1.64 1.75 1f0fA6 LEU 11 HG 0.08 0.01 0.03 -0.04 1.64 1.73 1f0fA6 LEU 11 HD13 0.11 -0.02 -0.07 -0.04 0.93 0.91 1f0fA6 LEU 11 HD23 0.07 -0.01 -0.00 -0.04 0.89 0.91 1f0fA6 HIS 12 H 0.23 0.20 -0.51 -0.55 8.41 7.78 1f0fA6 HIS 12 HA 0.01 0.06 0.53 -0.75 4.63 4.47 1f0fA6 HIS 12 HB2 0.02 0.18 0.20 -0.04 3.26 3.62 1f0fA6 HIS 12 HB3 -0.00 -0.01 0.02 -0.04 3.20 3.17 1f0fA6 HIS 12 HD2 0.05 -0.01 -0.08 -0.04 6.97 6.88 1f0fA6 HIS 12 HE1 0.04 -0.02 0.01 -0.04 7.75 7.73 1f0fA6 SER 13 H 0.04 0.20 -0.35 -0.55 8.46 7.80 1f0fA6 SER 13 HA -0.04 0.05 0.35 -0.75 4.49 4.10 1f0fA6 SER 13 HB2 -0.22 -0.01 0.14 -0.04 3.95 3.82 1f0fA6 SER 13 HB3 -0.17 0.16 0.10 -0.04 3.93 3.99 1f0fA6 ALA 14 H -0.00 0.14 -0.46 -0.55 8.40 7.54 1f0fA6 ALA 14 HA -0.06 0.09 0.51 -0.75 4.34 4.13 1f0fA6 ALA 14 HB3 -0.00 -0.01 0.06 -0.04 1.41 1.41 1f0fA6 LYS 15 H -0.03 0.02 -0.73 -0.55 8.42 7.12 1f0fA6 LYS 15 HA -0.08 0.02 0.58 -0.75 4.32 4.08 1f0fA6 LYS 15 HB2 -0.10 0.04 0.35 -0.04 1.87 2.11 1f0fA6 LYS 15 HB3 -0.16 -0.13 0.20 -0.04 1.79 1.66 1f0fA6 LYS 15 HG2 -0.07 0.00 0.03 -0.04 1.46 1.38 1f0fA6 LYS 15 HG3 -0.07 0.05 0.01 -0.04 1.46 1.42 1f0fA6 LYS 15 HD2 -0.25 -0.04 0.02 -0.04 1.69 1.38 1f0fA6 LYS 15 HD3 -0.10 -0.02 -0.01 -0.04 1.68 1.51 1f0fA6 LYS 15 HE2 -0.06 -0.03 -0.01 -0.04 2.99 2.84 1f0fA6 LYS 15 HE3 -0.04 0.01 -0.02 -0.04 2.99 2.90 1f0fA6 LYS 16 H -0.08 0.13 0.15 -0.55 8.42 8.06 1f0fA6 LYS 16 HA -0.00 -0.08 0.30 -0.75 4.32 3.79 1f0fA6 LYS 16 HB2 0.03 -0.10 0.11 -0.04 1.87 1.87 1f0fA6 LYS 16 HB3 -0.03 -0.07 0.15 -0.04 1.79 1.81 1f0fA6 LYS 16 HG2 0.01 -0.10 -0.05 -0.04 1.46 1.29 1f0fA6 LYS 16 HG3 -0.01 0.12 -0.11 -0.04 1.46 1.42 1f0fA6 LYS 16 HD2 0.05 0.14 -0.47 -0.04 1.69 1.36 1f0fA6 LYS 16 HD3 0.06 -0.16 -0.15 -0.04 1.68 1.39 1f0fA6 LYS 16 HE2 0.01 -0.05 -0.07 -0.04 2.99 2.84 1f0fA6 LYS 16 HE3 0.03 -0.02 -0.06 -0.04 2.99 2.89 1f0fA6 PHE 17 H 0.15 -0.03 0.06 -0.55 8.34 7.97 1f0fA6 PHE 17 HA -0.01 0.33 0.67 -0.75 4.62 4.85 1f0fA6 PHE 17 HB2 -0.01 0.00 -0.00 -0.04 3.15 3.09 1f0fA6 PHE 17 HB3 -0.01 -0.04 0.09 -0.04 3.06 3.05 1f0fA6 PHE 17 HD2 -0.01 -0.01 0.03 -0.04 7.28 7.25 1f0fA6 PHE 17 HE2 -0.01 -0.02 0.01 -0.04 7.38 7.32 1f0fA6 PHE 17 HZ -0.00 -0.03 0.01 -0.04 7.32 7.26