============================================================================= 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 -13.531 1.577 3.283 -99.200 -91.000 TRP6 2 1.020 -12.833 2.942 5.127 -99.200 -91.000 PHE 5 1.000 -6.211 -4.378 -4.711 -99.200 -91.000 PHE 10 1.000 0.783 2.230 5.733 -99.200 -91.000 HIS 12 0.900 4.024 -3.171 -3.631 -99.200 -91.000 PHE 17 1.000 12.327 4.096 5.070 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f0fA12 LYS 1 HA 0.07 -0.08 0.14 -0.75 4.32 3.69 1f0fA12 LYS 1 HB2 0.07 0.02 0.05 -0.04 1.87 1.98 1f0fA12 LYS 1 HB3 0.05 0.01 0.14 -0.04 1.79 1.94 1f0fA12 LYS 1 HG2 0.03 -0.02 0.04 -0.04 1.46 1.48 1f0fA12 LYS 1 HG3 0.03 0.03 0.03 -0.04 1.46 1.50 1f0fA12 LYS 1 HD2 0.01 0.02 0.00 -0.04 1.69 1.68 1f0fA12 LYS 1 HD3 0.01 -0.06 0.00 -0.04 1.68 1.59 1f0fA12 LYS 1 HE2 -0.00 0.01 0.01 -0.04 2.99 2.97 1f0fA12 LYS 1 HE3 -0.01 0.02 -0.00 -0.04 2.99 2.96 1f0fA12 TRP 2 H 0.24 0.09 0.15 -0.55 7.97 7.90 1f0fA12 TRP 2 HA -0.01 0.22 0.87 -0.75 4.62 4.94 1f0fA12 TRP 2 HB2 -0.00 0.04 0.00 -0.04 3.23 3.23 1f0fA12 TRP 2 HB3 0.00 -0.05 0.09 -0.04 3.23 3.23 1f0fA12 TRP 2 HD1 -0.00 -0.05 -0.16 -0.04 7.22 6.98 1f0fA12 TRP 2 HE1 -0.01 -0.02 -0.02 -0.04 10.20 10.10 1f0fA12 TRP 2 HE3 -0.02 0.05 0.03 -0.04 7.59 7.62 1f0fA12 TRP 2 HZ2 -0.02 -0.01 0.00 -0.04 7.44 7.37 1f0fA12 TRP 2 HZ3 -0.02 0.01 0.02 -0.04 7.13 7.09 1f0fA12 TRP 2 HH2 -0.02 -0.01 0.01 -0.04 7.19 7.13 1f0fA12 LYS 3 H 0.14 -0.03 0.09 -0.55 8.42 8.06 1f0fA12 LYS 3 HA 0.01 0.10 0.36 -0.75 4.32 4.03 1f0fA12 LYS 3 HB2 0.14 0.02 0.07 -0.04 1.87 2.06 1f0fA12 LYS 3 HB3 0.13 -0.09 0.16 -0.04 1.79 1.95 1f0fA12 LYS 3 HG2 0.12 0.05 0.10 -0.04 1.46 1.70 1f0fA12 LYS 3 HG3 0.14 0.01 0.12 -0.04 1.46 1.69 1f0fA12 LYS 3 HD2 0.12 0.06 0.05 -0.04 1.69 1.87 1f0fA12 LYS 3 HD3 0.25 -0.03 0.05 -0.04 1.68 1.91 1f0fA12 LYS 3 HE2 0.09 -0.01 0.06 -0.04 2.99 3.09 1f0fA12 LYS 3 HE3 0.10 0.05 0.03 -0.04 2.99 3.12 1f0fA12 LEU 4 H -0.09 0.17 0.17 -0.55 8.37 8.08 1f0fA12 LEU 4 HA -0.22 0.23 0.57 -0.75 4.35 4.18 1f0fA12 LEU 4 HB2 -0.15 0.05 0.15 -0.04 1.64 1.65 1f0fA12 LEU 4 HB3 -0.20 0.02 0.05 -0.04 1.64 1.46 1f0fA12 LEU 4 HG -0.17 -0.10 0.21 -0.04 1.64 1.54 1f0fA12 LEU 4 HD13 -0.16 0.03 0.04 -0.04 0.93 0.79 1f0fA12 LEU 4 HD23 -0.13 0.01 0.02 -0.04 0.89 0.75 1f0fA12 PHE 5 H 0.07 0.08 -0.49 -0.55 8.34 7.44 1f0fA12 PHE 5 HA -0.07 0.07 0.36 -0.75 4.62 4.23 1f0fA12 PHE 5 HB2 -0.05 -0.04 0.01 -0.04 3.15 3.02 1f0fA12 PHE 5 HB3 -0.05 0.08 -0.07 -0.04 3.06 2.97 1f0fA12 PHE 5 HD2 -0.05 -0.03 0.05 -0.04 7.28 7.21 1f0fA12 PHE 5 HE2 -0.03 0.03 0.01 -0.04 7.38 7.34 1f0fA12 PHE 5 HZ -0.02 0.03 0.00 -0.04 7.32 7.29 1f0fA12 LYS 6 H -0.03 0.24 -0.79 -0.55 8.42 7.29 1f0fA12 LYS 6 HA -0.01 0.08 0.41 -0.75 4.32 4.06 1f0fA12 LYS 6 HB2 -0.13 0.02 0.03 -0.04 1.87 1.76 1f0fA12 LYS 6 HB3 -0.09 0.09 -0.03 -0.04 1.79 1.72 1f0fA12 LYS 6 HG2 -0.27 0.21 -0.01 -0.04 1.46 1.35 1f0fA12 LYS 6 HG3 -0.19 -0.19 -0.05 -0.04 1.46 0.98 1f0fA12 LYS 6 HD2 -0.33 -0.05 -0.41 -0.04 1.69 0.85 1f0fA12 LYS 6 HD3 -0.31 0.00 -0.11 -0.04 1.68 1.22 1f0fA12 LYS 6 HE2 -0.40 0.09 -0.02 -0.04 2.99 2.63 1f0fA12 LYS 6 HE3 -0.33 -0.04 -0.04 -0.04 2.99 2.54 1f0fA12 LYS 7 H -0.11 0.55 -0.28 -0.55 8.42 8.03 1f0fA12 LYS 7 HA -0.10 0.09 0.46 -0.75 4.32 4.01 1f0fA12 LYS 7 HB2 -0.14 0.10 0.23 -0.04 1.87 2.02 1f0fA12 LYS 7 HB3 -0.09 -0.00 0.01 -0.04 1.79 1.67 1f0fA12 LYS 7 HG2 -0.09 0.00 0.04 -0.04 1.46 1.38 1f0fA12 LYS 7 HG3 -0.04 -0.02 0.08 -0.04 1.46 1.45 1f0fA12 LYS 7 HD2 -0.22 -0.04 -0.02 -0.04 1.69 1.37 1f0fA12 LYS 7 HD3 -0.16 0.01 0.02 -0.04 1.68 1.51 1f0fA12 LYS 7 HE2 -0.05 -0.01 0.03 -0.04 2.99 2.92 1f0fA12 LYS 7 HE3 -0.34 0.02 -0.02 -0.04 2.99 2.61 1f0fA12 ILE 8 H -0.04 0.26 -0.32 -0.55 8.25 7.60 1f0fA12 ILE 8 HA -0.04 0.09 0.47 -0.75 4.18 3.94 1f0fA12 ILE 8 HB 0.02 0.20 0.14 -0.04 1.89 2.22 1f0fA12 ILE 8 HG12 -0.09 0.02 0.01 -0.04 1.49 1.38 1f0fA12 ILE 8 HG13 -0.15 -0.01 0.02 -0.04 1.21 1.02 1f0fA12 ILE 8 HG23 -0.25 -0.00 -0.09 -0.04 0.93 0.55 1f0fA12 ILE 8 HD13 -0.11 0.00 0.01 -0.04 0.88 0.74 1f0fA12 LYS 9 H 0.02 0.27 -0.36 -0.55 8.42 7.79 1f0fA12 LYS 9 HA 0.03 0.06 0.44 -0.75 4.32 4.09 1f0fA12 LYS 9 HB2 0.03 0.01 0.11 -0.04 1.87 1.98 1f0fA12 LYS 9 HB3 0.06 0.21 0.13 -0.04 1.79 2.16 1f0fA12 LYS 9 HG2 0.09 -0.06 0.11 -0.04 1.46 1.56 1f0fA12 LYS 9 HG3 0.05 -0.00 0.02 -0.04 1.46 1.49 1f0fA12 LYS 9 HD2 0.22 0.06 -0.27 -0.04 1.69 1.66 1f0fA12 LYS 9 HD3 0.12 -0.01 -0.06 -0.04 1.68 1.69 1f0fA12 LYS 9 HE2 0.06 -0.00 -0.02 -0.04 2.99 2.99 1f0fA12 LYS 9 HE3 0.04 -0.03 0.00 -0.04 2.99 2.96 1f0fA12 PHE 10 H 0.19 0.26 -0.54 -0.55 8.34 7.70 1f0fA12 PHE 10 HA -0.01 0.09 0.49 -0.75 4.62 4.44 1f0fA12 PHE 10 HB2 -0.03 0.08 0.19 -0.04 3.15 3.36 1f0fA12 PHE 10 HB3 -0.02 0.03 0.00 -0.04 3.06 3.03 1f0fA12 PHE 10 HD2 -0.02 -0.01 -0.04 -0.04 7.28 7.16 1f0fA12 PHE 10 HE2 -0.02 -0.00 -0.01 -0.04 7.38 7.30 1f0fA12 PHE 10 HZ -0.02 -0.00 -0.01 -0.04 7.32 7.25 1f0fA12 LEU 11 H 0.14 0.29 -0.29 -0.55 8.37 7.96 1f0fA12 LEU 11 HA 0.05 0.11 0.54 -0.75 4.35 4.30 1f0fA12 LEU 11 HB2 0.09 0.10 0.16 -0.04 1.64 1.95 1f0fA12 LEU 11 HB3 0.10 -0.02 0.07 -0.04 1.64 1.75 1f0fA12 LEU 11 HG 0.09 -0.03 -0.07 -0.04 1.64 1.59 1f0fA12 LEU 11 HD13 0.03 0.00 0.01 -0.04 0.93 0.94 1f0fA12 LEU 11 HD23 0.04 -0.01 0.01 -0.04 0.89 0.90 1f0fA12 HIS 12 H 0.19 0.19 -0.46 -0.55 8.41 7.78 1f0fA12 HIS 12 HA 0.01 0.10 0.64 -0.75 4.63 4.62 1f0fA12 HIS 12 HB2 0.04 0.06 0.23 -0.04 3.26 3.55 1f0fA12 HIS 12 HB3 0.01 -0.00 0.01 -0.04 3.20 3.18 1f0fA12 HIS 12 HD2 0.02 -0.02 -0.22 -0.04 6.97 6.71 1f0fA12 HIS 12 HE1 0.03 -0.02 -0.01 -0.04 7.75 7.70 1f0fA12 SER 13 H 0.08 0.34 -0.21 -0.55 8.46 8.11 1f0fA12 SER 13 HA -0.05 0.08 0.48 -0.75 4.49 4.24 1f0fA12 SER 13 HB2 -0.14 -0.03 0.08 -0.04 3.95 3.82 1f0fA12 SER 13 HB3 0.01 0.04 0.15 -0.04 3.93 4.09 1f0fA12 ALA 14 H -0.05 0.08 -0.69 -0.55 8.40 7.20 1f0fA12 ALA 14 HA -0.14 0.09 0.43 -0.75 4.34 3.97 1f0fA12 ALA 14 HB3 -0.05 0.01 0.04 -0.04 1.41 1.37 1f0fA12 LYS 15 H -0.02 0.11 -0.63 -0.55 8.42 7.33 1f0fA12 LYS 15 HA 0.02 0.03 0.43 -0.75 4.32 4.05 1f0fA12 LYS 15 HB2 -0.05 0.10 0.20 -0.04 1.87 2.08 1f0fA12 LYS 15 HB3 -0.07 -0.08 0.17 -0.04 1.79 1.77 1f0fA12 LYS 15 HG2 -0.09 -0.04 0.04 -0.04 1.46 1.32 1f0fA12 LYS 15 HG3 -0.03 -0.03 -0.01 -0.04 1.46 1.35 1f0fA12 LYS 15 HD2 0.00 0.03 -0.03 -0.04 1.69 1.66 1f0fA12 LYS 15 HD3 -0.02 -0.01 0.02 -0.04 1.68 1.64 1f0fA12 LYS 15 HE2 -0.01 -0.04 0.00 -0.04 2.99 2.90 1f0fA12 LYS 15 HE3 0.00 0.01 0.02 -0.04 2.99 2.98 1f0fA12 LYS 16 H -0.04 0.25 -0.01 -0.55 8.42 8.07 1f0fA12 LYS 16 HA 0.03 0.03 0.57 -0.75 4.32 4.20 1f0fA12 LYS 16 HB2 -0.01 -0.03 0.03 -0.04 1.87 1.83 1f0fA12 LYS 16 HB3 -0.02 -0.03 0.08 -0.04 1.79 1.78 1f0fA12 LYS 16 HG2 -0.04 0.03 0.14 -0.04 1.46 1.55 1f0fA12 LYS 16 HG3 -0.05 0.10 0.23 -0.04 1.46 1.69 1f0fA12 LYS 16 HD2 -0.02 -0.03 0.02 -0.04 1.69 1.62 1f0fA12 LYS 16 HD3 -0.02 -0.03 0.03 -0.04 1.68 1.62 1f0fA12 LYS 16 HE2 -0.04 0.04 0.07 -0.04 2.99 3.02 1f0fA12 LYS 16 HE3 -0.05 0.00 0.06 -0.04 2.99 2.96 1f0fA12 PHE 17 H 0.18 0.19 0.06 -0.55 8.34 8.22 1f0fA12 PHE 17 HA -0.03 0.22 0.32 -0.75 4.62 4.38 1f0fA12 PHE 17 HB2 -0.02 0.08 0.07 -0.04 3.15 3.24 1f0fA12 PHE 17 HB3 -0.02 -0.05 0.07 -0.04 3.06 3.02 1f0fA12 PHE 17 HD2 -0.03 0.06 -0.02 -0.04 7.28 7.26 1f0fA12 PHE 17 HE2 -0.04 -0.02 0.00 -0.04 7.38 7.28 1f0fA12 PHE 17 HZ -0.04 -0.04 -0.00 -0.04 7.32 7.20