============================================================================= 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 -14.761 3.155 -0.480 -99.200 -91.000 TRP6 2 1.020 -17.149 3.102 -0.280 -99.200 -91.000 PHE 5 1.000 -3.498 -4.786 -4.393 -99.200 -91.000 PHE 10 1.000 1.840 3.976 4.479 -99.200 -91.000 HIS 12 0.900 3.414 -3.435 -3.348 -99.200 -91.000 PHE 17 1.000 17.249 0.020 5.470 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f0fA15 LYS 1 HA -0.07 -0.00 0.13 -0.75 4.32 3.63 1f0fA15 LYS 1 HB2 -0.37 -0.04 0.01 -0.04 1.87 1.43 1f0fA15 LYS 1 HB3 -0.33 0.02 -0.03 -0.04 1.79 1.42 1f0fA15 LYS 1 HG2 -0.04 -0.02 0.04 -0.04 1.46 1.39 1f0fA15 LYS 1 HG3 -0.08 0.01 0.02 -0.04 1.46 1.37 1f0fA15 LYS 1 HD2 -0.15 0.01 0.00 -0.04 1.69 1.51 1f0fA15 LYS 1 HD3 -0.08 -0.00 0.01 -0.04 1.68 1.57 1f0fA15 LYS 1 HE2 -0.06 -0.00 0.00 -0.04 2.99 2.89 1f0fA15 LYS 1 HE3 -0.08 0.01 -0.00 -0.04 2.99 2.88 1f0fA15 TRP 2 H 0.32 0.19 0.10 -0.55 7.97 8.03 1f0fA15 TRP 2 HA 0.01 0.09 0.50 -0.75 4.62 4.47 1f0fA15 TRP 2 HB2 0.01 -0.08 0.16 -0.04 3.23 3.28 1f0fA15 TRP 2 HB3 0.01 0.00 0.06 -0.04 3.23 3.26 1f0fA15 TRP 2 HD1 0.00 0.06 0.11 -0.04 7.22 7.35 1f0fA15 TRP 2 HE1 -0.00 0.02 0.01 -0.04 10.20 10.19 1f0fA15 TRP 2 HE3 0.00 -0.00 0.02 -0.04 7.59 7.57 1f0fA15 TRP 2 HZ2 -0.00 0.00 -0.00 -0.04 7.44 7.40 1f0fA15 TRP 2 HZ3 0.00 -0.00 0.00 -0.04 7.13 7.09 1f0fA15 TRP 2 HH2 -0.00 -0.00 -0.00 -0.04 7.19 7.14 1f0fA15 LYS 3 H 0.27 0.10 0.05 -0.55 8.42 8.29 1f0fA15 LYS 3 HA 0.13 0.21 0.83 -0.75 4.32 4.74 1f0fA15 LYS 3 HB2 0.15 0.04 0.13 -0.04 1.87 2.15 1f0fA15 LYS 3 HB3 0.15 -0.18 0.02 -0.04 1.79 1.74 1f0fA15 LYS 3 HG2 0.07 0.03 0.01 -0.04 1.46 1.53 1f0fA15 LYS 3 HG3 0.11 0.02 0.06 -0.04 1.46 1.61 1f0fA15 LYS 3 HD2 0.22 -0.20 -0.35 -0.04 1.69 1.32 1f0fA15 LYS 3 HD3 0.08 0.04 -0.06 -0.04 1.68 1.69 1f0fA15 LYS 3 HE2 0.11 0.00 -0.03 -0.04 2.99 3.03 1f0fA15 LYS 3 HE3 0.18 0.08 -0.18 -0.04 2.99 3.03 1f0fA15 LEU 4 H 0.10 0.24 0.16 -0.55 8.37 8.33 1f0fA15 LEU 4 HA 0.05 0.19 0.54 -0.75 4.35 4.38 1f0fA15 LEU 4 HB2 0.03 0.10 0.09 -0.04 1.64 1.83 1f0fA15 LEU 4 HB3 0.04 0.01 0.06 -0.04 1.64 1.71 1f0fA15 LEU 4 HG -0.02 -0.07 0.08 -0.04 1.64 1.59 1f0fA15 LEU 4 HD13 0.01 0.01 0.05 -0.04 0.93 0.96 1f0fA15 LEU 4 HD23 -0.00 0.02 0.00 -0.04 0.89 0.87 1f0fA15 PHE 5 H 0.22 0.10 -0.25 -0.55 8.34 7.85 1f0fA15 PHE 5 HA -0.01 0.12 0.43 -0.75 4.62 4.41 1f0fA15 PHE 5 HB2 0.01 -0.01 0.09 -0.04 3.15 3.20 1f0fA15 PHE 5 HB3 0.00 0.06 -0.06 -0.04 3.06 3.03 1f0fA15 PHE 5 HD2 -0.03 -0.02 0.02 -0.04 7.28 7.20 1f0fA15 PHE 5 HE2 -0.08 0.03 -0.02 -0.04 7.38 7.27 1f0fA15 PHE 5 HZ -0.03 0.04 -0.01 -0.04 7.32 7.28 1f0fA15 LYS 6 H 0.14 0.24 -0.67 -0.55 8.42 7.58 1f0fA15 LYS 6 HA 0.13 0.10 0.46 -0.75 4.32 4.26 1f0fA15 LYS 6 HB2 0.11 -0.02 0.07 -0.04 1.87 1.99 1f0fA15 LYS 6 HB3 0.09 0.16 0.09 -0.04 1.79 2.09 1f0fA15 LYS 6 HG2 0.06 -0.04 -0.16 -0.04 1.46 1.28 1f0fA15 LYS 6 HG3 0.07 -0.01 0.04 -0.04 1.46 1.52 1f0fA15 LYS 6 HD2 0.08 0.05 0.02 -0.04 1.69 1.79 1f0fA15 LYS 6 HD3 0.04 0.04 -0.04 -0.04 1.68 1.68 1f0fA15 LYS 6 HE2 -0.00 0.04 -0.01 -0.04 2.99 2.97 1f0fA15 LYS 6 HE3 -0.02 -0.04 -0.05 -0.04 2.99 2.84 1f0fA15 LYS 7 H 0.05 0.29 -0.25 -0.55 8.42 7.95 1f0fA15 LYS 7 HA 0.09 0.11 0.52 -0.75 4.32 4.30 1f0fA15 LYS 7 HB2 0.03 0.02 0.09 -0.04 1.87 1.97 1f0fA15 LYS 7 HB3 0.01 0.17 0.17 -0.04 1.79 2.10 1f0fA15 LYS 7 HG2 0.02 0.01 -0.01 -0.04 1.46 1.44 1f0fA15 LYS 7 HG3 0.02 0.00 -0.30 -0.04 1.46 1.14 1f0fA15 LYS 7 HD2 0.12 -0.02 0.05 -0.04 1.69 1.80 1f0fA15 LYS 7 HD3 0.11 -0.01 0.10 -0.04 1.68 1.84 1f0fA15 LYS 7 HE2 0.05 0.01 0.01 -0.04 2.99 3.02 1f0fA15 LYS 7 HE3 0.04 0.00 -0.00 -0.04 2.99 2.99 1f0fA15 ILE 8 H -0.06 0.16 -0.46 -0.55 8.25 7.34 1f0fA15 ILE 8 HA -0.09 0.13 0.53 -0.75 4.18 4.00 1f0fA15 ILE 8 HB -0.65 0.11 0.12 -0.04 1.89 1.43 1f0fA15 ILE 8 HG12 -0.19 0.03 -0.04 -0.04 1.49 1.25 1f0fA15 ILE 8 HG13 -0.20 0.18 0.06 -0.04 1.21 1.21 1f0fA15 ILE 8 HG23 -0.48 0.00 0.01 -0.04 0.93 0.43 1f0fA15 ILE 8 HD13 -0.54 -0.02 -0.06 -0.04 0.88 0.23 1f0fA15 LYS 9 H 0.03 0.22 -0.50 -0.55 8.42 7.62 1f0fA15 LYS 9 HA -0.07 0.08 0.53 -0.75 4.32 4.11 1f0fA15 LYS 9 HB2 0.14 0.13 0.20 -0.04 1.87 2.29 1f0fA15 LYS 9 HB3 0.12 0.13 0.13 -0.04 1.79 2.13 1f0fA15 LYS 9 HG2 0.07 -0.03 0.10 -0.04 1.46 1.56 1f0fA15 LYS 9 HG3 0.09 -0.01 0.03 -0.04 1.46 1.53 1f0fA15 LYS 9 HD2 0.09 -0.00 -0.02 -0.04 1.69 1.72 1f0fA15 LYS 9 HD3 0.13 0.03 -0.23 -0.04 1.68 1.58 1f0fA15 LYS 9 HE2 0.09 -0.01 0.01 -0.04 2.99 3.04 1f0fA15 LYS 9 HE3 0.08 0.01 -0.02 -0.04 2.99 3.02 1f0fA15 PHE 10 H 0.20 0.31 -0.23 -0.55 8.34 8.07 1f0fA15 PHE 10 HA 0.04 0.07 0.45 -0.75 4.62 4.43 1f0fA15 PHE 10 HB2 0.02 0.03 0.12 -0.04 3.15 3.29 1f0fA15 PHE 10 HB3 0.01 0.12 0.08 -0.04 3.06 3.23 1f0fA15 PHE 10 HD2 0.02 0.01 0.01 -0.04 7.28 7.28 1f0fA15 PHE 10 HE2 0.02 0.00 -0.01 -0.04 7.38 7.35 1f0fA15 PHE 10 HZ 0.02 0.00 -0.00 -0.04 7.32 7.30 1f0fA15 LEU 11 H 0.07 0.10 -0.83 -0.55 8.37 7.15 1f0fA15 LEU 11 HA -0.13 0.12 0.53 -0.75 4.35 4.12 1f0fA15 LEU 11 HB2 0.03 0.01 0.16 -0.04 1.64 1.80 1f0fA15 LEU 11 HB3 0.07 0.00 -0.03 -0.04 1.64 1.65 1f0fA15 LEU 11 HG -0.02 -0.00 0.03 -0.04 1.64 1.61 1f0fA15 LEU 11 HD13 0.04 -0.05 -0.10 -0.04 0.93 0.77 1f0fA15 LEU 11 HD23 -0.01 -0.03 -0.01 -0.04 0.89 0.81 1f0fA15 HIS 12 H 0.17 0.25 -0.28 -0.55 8.41 8.01 1f0fA15 HIS 12 HA -0.02 0.06 0.47 -0.75 4.63 4.39 1f0fA15 HIS 12 HB2 0.04 0.15 0.27 -0.04 3.26 3.68 1f0fA15 HIS 12 HB3 0.03 -0.03 0.03 -0.04 3.20 3.19 1f0fA15 HIS 12 HD2 -0.03 -0.03 -0.05 -0.04 6.97 6.81 1f0fA15 HIS 12 HE1 0.08 -0.03 0.00 -0.04 7.75 7.76 1f0fA15 SER 13 H 0.06 0.28 -0.33 -0.55 8.46 7.92 1f0fA15 SER 13 HA 0.03 0.02 0.40 -0.75 4.49 4.19 1f0fA15 SER 13 HB2 0.08 0.02 0.11 -0.04 3.95 4.13 1f0fA15 SER 13 HB3 -0.12 0.15 0.05 -0.04 3.93 3.97 1f0fA15 ALA 14 H -0.14 0.15 -0.63 -0.55 8.40 7.23 1f0fA15 ALA 14 HA -0.09 0.07 0.47 -0.75 4.34 4.04 1f0fA15 ALA 14 HB3 -0.21 0.02 0.08 -0.04 1.41 1.26 1f0fA15 LYS 15 H -0.05 0.15 -0.66 -0.55 8.42 7.31 1f0fA15 LYS 15 HA -0.06 -0.05 0.36 -0.75 4.32 3.82 1f0fA15 LYS 15 HB2 -0.10 0.02 0.26 -0.04 1.87 2.01 1f0fA15 LYS 15 HB3 -0.05 -0.12 0.17 -0.04 1.79 1.76 1f0fA15 LYS 15 HG2 -0.06 -0.00 -0.09 -0.04 1.46 1.27 1f0fA15 LYS 15 HG3 -0.13 -0.05 0.05 -0.04 1.46 1.28 1f0fA15 LYS 15 HD2 -0.16 -0.04 0.02 -0.04 1.69 1.47 1f0fA15 LYS 15 HD3 -0.07 0.01 0.01 -0.04 1.68 1.59 1f0fA15 LYS 15 HE2 -0.04 -0.03 -0.05 -0.04 2.99 2.83 1f0fA15 LYS 15 HE3 -0.06 0.00 -0.06 -0.04 2.99 2.84 1f0fA15 LYS 16 H -0.01 0.08 -0.15 -0.55 8.42 7.79 1f0fA15 LYS 16 HA 0.04 -0.07 0.28 -0.75 4.32 3.81 1f0fA15 LYS 16 HB2 0.03 -0.11 0.07 -0.04 1.87 1.83 1f0fA15 LYS 16 HB3 0.02 -0.05 0.10 -0.04 1.79 1.82 1f0fA15 LYS 16 HG2 0.01 0.05 -0.00 -0.04 1.46 1.47 1f0fA15 LYS 16 HG3 0.02 0.10 -0.29 -0.04 1.46 1.25 1f0fA15 LYS 16 HD2 0.01 0.04 -0.11 -0.04 1.69 1.58 1f0fA15 LYS 16 HD3 0.01 -0.10 -0.01 -0.04 1.68 1.54 1f0fA15 LYS 16 HE2 0.01 -0.12 0.01 -0.04 2.99 2.85 1f0fA15 LYS 16 HE3 0.01 0.24 0.10 -0.04 2.99 3.29 1f0fA15 PHE 17 H 0.14 -0.02 0.06 -0.55 8.34 7.97 1f0fA15 PHE 17 HA -0.02 0.34 0.74 -0.75 4.62 4.93 1f0fA15 PHE 17 HB2 -0.02 0.09 -0.07 -0.04 3.15 3.11 1f0fA15 PHE 17 HB3 -0.02 -0.06 0.09 -0.04 3.06 3.04 1f0fA15 PHE 17 HD2 -0.02 0.04 0.06 -0.04 7.28 7.33 1f0fA15 PHE 17 HE2 -0.01 -0.02 0.02 -0.04 7.38 7.33 1f0fA15 PHE 17 HZ -0.01 -0.02 0.02 -0.04 7.32 7.26