============================================================================= 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 10.936 3.631 0.033 -99.200 -91.000 TRP6 2 1.020 10.009 5.373 1.394 -99.200 -91.000 PHE 5 1.000 5.366 2.622 2.710 -99.200 -91.000 PHE 11 1.000 -2.780 -4.296 -1.386 -99.200 -91.000 HIS 13 0.900 -5.144 -0.517 7.258 -99.200 -91.000 PHE 18 1.000 -7.772 9.158 0.373 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f0eA2 LYS 1 HA -0.04 -0.02 0.19 -0.75 4.32 3.70 1f0eA2 LYS 1 HB2 -0.27 -0.01 -0.03 -0.04 1.87 1.51 1f0eA2 LYS 1 HB3 -0.10 0.01 0.04 -0.04 1.79 1.70 1f0eA2 LYS 1 HG2 0.05 -0.18 0.08 -0.04 1.46 1.37 1f0eA2 LYS 1 HG3 -0.53 -0.02 -0.07 -0.04 1.46 0.81 1f0eA2 LYS 1 HD2 -0.19 0.01 -0.01 -0.04 1.69 1.47 1f0eA2 LYS 1 HD3 -0.02 0.03 0.01 -0.04 1.68 1.66 1f0eA2 LYS 1 HE2 0.28 0.02 -0.00 -0.04 2.99 3.25 1f0eA2 LYS 1 HE3 -0.07 -0.04 -0.01 -0.04 2.99 2.83 1f0eA2 TRP 2 H 0.28 0.15 0.02 -0.55 7.97 7.88 1f0eA2 TRP 2 HA -0.00 0.17 0.67 -0.75 4.62 4.71 1f0eA2 TRP 2 HB2 -0.03 0.08 0.09 -0.04 3.23 3.33 1f0eA2 TRP 2 HB3 0.06 -0.28 0.09 -0.04 3.23 3.06 1f0eA2 TRP 2 HD1 -0.03 0.03 0.10 -0.04 7.22 7.27 1f0eA2 TRP 2 HE1 -0.06 0.02 0.01 -0.04 10.20 10.12 1f0eA2 TRP 2 HE3 -1.24 0.01 -0.00 -0.04 7.59 6.31 1f0eA2 TRP 2 HZ2 -0.10 0.01 -0.01 -0.04 7.44 7.30 1f0eA2 TRP 2 HZ3 -0.51 0.02 -0.01 -0.04 7.13 6.59 1f0eA2 TRP 2 HH2 -0.16 0.01 -0.01 -0.04 7.19 7.00 1f0eA2 LYS 3 H 0.28 0.08 0.14 -0.55 8.42 8.36 1f0eA2 LYS 3 HA 0.13 0.30 0.77 -0.75 4.32 4.78 1f0eA2 LYS 3 HB2 0.07 -0.09 0.26 -0.04 1.87 2.06 1f0eA2 LYS 3 HB3 0.06 0.07 0.09 -0.04 1.79 1.96 1f0eA2 LYS 3 HG2 0.07 0.04 0.01 -0.04 1.46 1.53 1f0eA2 LYS 3 HG3 0.11 0.13 -0.13 -0.04 1.46 1.52 1f0eA2 LYS 3 HD2 0.15 0.10 -0.03 -0.04 1.69 1.86 1f0eA2 LYS 3 HD3 0.19 -0.11 0.07 -0.04 1.68 1.79 1f0eA2 LYS 3 HE2 0.04 -0.04 0.05 -0.04 2.99 3.00 1f0eA2 LYS 3 HE3 0.05 0.03 0.01 -0.04 2.99 3.05 1f0eA2 LEU 4 H 0.04 0.18 0.18 -0.55 8.37 8.22 1f0eA2 LEU 4 HA 0.05 0.11 0.42 -0.75 4.35 4.18 1f0eA2 LEU 4 HB2 0.01 0.07 0.11 -0.04 1.64 1.79 1f0eA2 LEU 4 HB3 -0.01 0.04 0.16 -0.04 1.64 1.79 1f0eA2 LEU 4 HG 0.02 -0.13 -0.03 -0.04 1.64 1.46 1f0eA2 LEU 4 HD13 -0.05 0.03 -0.08 -0.04 0.93 0.78 1f0eA2 LEU 4 HD23 -0.20 0.02 0.08 -0.04 0.89 0.75 1f0eA2 PHE 5 H 0.30 -0.06 -0.80 -0.55 8.34 7.22 1f0eA2 PHE 5 HA 0.07 0.10 0.40 -0.75 4.62 4.44 1f0eA2 PHE 5 HB2 0.29 -0.15 -0.01 -0.04 3.15 3.25 1f0eA2 PHE 5 HB3 0.26 0.11 -0.14 -0.04 3.06 3.24 1f0eA2 PHE 5 HD2 0.12 0.00 -0.03 -0.04 7.28 7.34 1f0eA2 PHE 5 HE2 0.11 0.02 -0.00 -0.04 7.38 7.46 1f0eA2 PHE 5 HZ 0.14 0.02 0.00 -0.04 7.32 7.44 1f0eA2 LYS 6 H 0.16 0.54 -0.48 -0.55 8.42 8.09 1f0eA2 LYS 6 HA 0.06 0.19 0.88 -0.75 4.32 4.69 1f0eA2 LYS 6 HB2 0.05 -0.02 0.07 -0.04 1.87 1.93 1f0eA2 LYS 6 HB3 0.13 0.08 -0.03 -0.04 1.79 1.93 1f0eA2 LYS 6 HG2 0.06 0.04 -0.14 -0.04 1.46 1.38 1f0eA2 LYS 6 HG3 0.03 -0.06 -0.19 -0.04 1.46 1.20 1f0eA2 LYS 6 HD2 0.08 0.16 0.08 -0.04 1.69 1.97 1f0eA2 LYS 6 HD3 0.05 -0.09 0.00 -0.04 1.68 1.60 1f0eA2 LYS 6 HE2 0.02 -0.05 -0.02 -0.04 2.99 2.89 1f0eA2 LYS 6 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.91 1f0eA2 LYS 7 H 0.06 0.12 -0.10 -0.55 8.42 7.95 1f0eA2 LYS 7 HA 0.03 0.06 0.40 -0.75 4.32 4.06 1f0eA2 LYS 7 HB2 0.02 -0.02 0.12 -0.04 1.87 1.96 1f0eA2 LYS 7 HB3 0.04 -0.07 0.14 -0.04 1.79 1.86 1f0eA2 LYS 7 HG2 0.03 0.36 0.11 -0.04 1.46 1.91 1f0eA2 LYS 7 HG3 0.01 -0.00 -0.39 -0.04 1.46 1.04 1f0eA2 LYS 7 HD2 0.02 -0.10 0.08 -0.04 1.69 1.65 1f0eA2 LYS 7 HD3 0.01 -0.01 0.01 -0.04 1.68 1.65 1f0eA2 LYS 7 HE2 0.00 -0.01 0.00 -0.04 2.99 2.94 1f0eA2 LYS 7 HE3 0.01 0.02 0.01 -0.04 2.99 2.99 1f0eA2 ILE 8 H 0.02 0.07 -0.75 -0.55 8.25 7.04 1f0eA2 ILE 8 HA 0.02 0.23 0.85 -0.75 4.18 4.53 1f0eA2 ILE 8 HB -0.06 0.02 -0.01 -0.04 1.89 1.79 1f0eA2 ILE 8 HG12 -0.01 -0.04 -0.28 -0.04 1.49 1.13 1f0eA2 ILE 8 HG13 -0.03 -0.02 -0.06 -0.04 1.21 1.06 1f0eA2 ILE 8 HG23 -0.06 -0.04 -0.21 -0.04 0.93 0.57 1f0eA2 ILE 8 HD13 -0.00 0.05 -0.02 -0.04 0.88 0.87 1f0eA2 PRO 9 HA 0.42 0.13 0.45 -0.51 4.44 4.93 1f0eA2 PRO 9 HB2 -0.15 -0.05 0.26 -0.04 2.28 2.30 1f0eA2 PRO 9 HB3 0.15 0.09 0.14 -0.04 2.02 2.35 1f0eA2 PRO 9 HG2 -0.01 0.02 0.05 -0.04 2.03 2.05 1f0eA2 PRO 9 HG3 0.03 0.08 0.09 -0.04 2.03 2.18 1f0eA2 PRO 9 HD2 0.00 0.10 0.14 -0.04 3.68 3.88 1f0eA2 PRO 9 HD3 0.05 0.23 0.18 -0.04 3.65 4.07 1f0eA2 LYS 10 H 0.03 0.86 -0.29 -0.55 8.42 8.47 1f0eA2 LYS 10 HA -0.11 0.08 0.50 -0.75 4.32 4.03 1f0eA2 LYS 10 HB2 -0.20 0.00 -0.01 -0.04 1.87 1.62 1f0eA2 LYS 10 HB3 -0.23 0.13 0.04 -0.04 1.79 1.69 1f0eA2 LYS 10 HG2 -0.30 0.03 0.03 -0.04 1.46 1.18 1f0eA2 LYS 10 HG3 -0.15 -0.06 0.16 -0.04 1.46 1.37 1f0eA2 LYS 10 HD2 -0.26 -0.02 -0.04 -0.04 1.69 1.33 1f0eA2 LYS 10 HD3 -0.22 0.02 -0.02 -0.04 1.68 1.42 1f0eA2 LYS 10 HE2 -0.15 0.02 -0.00 -0.04 2.99 2.82 1f0eA2 LYS 10 HE3 -0.37 -0.03 -0.02 -0.04 2.99 2.54 1f0eA2 PHE 11 H 0.16 0.10 -0.34 -0.55 8.34 7.70 1f0eA2 PHE 11 HA -0.02 0.18 0.57 -0.75 4.62 4.60 1f0eA2 PHE 11 HB2 -0.01 0.06 0.05 -0.04 3.15 3.20 1f0eA2 PHE 11 HB3 -0.02 0.09 0.10 -0.04 3.06 3.18 1f0eA2 PHE 11 HD2 -0.01 0.05 -0.06 -0.04 7.28 7.22 1f0eA2 PHE 11 HE2 -0.00 0.04 0.01 -0.04 7.38 7.38 1f0eA2 PHE 11 HZ 0.00 0.04 0.02 -0.04 7.32 7.34 1f0eA2 LEU 12 H -1.90 0.13 -0.08 -0.55 8.37 5.97 1f0eA2 LEU 12 HA -0.25 0.14 0.56 -0.75 4.35 4.04 1f0eA2 LEU 12 HB2 -0.32 0.03 0.07 -0.04 1.64 1.38 1f0eA2 LEU 12 HB3 -1.14 0.01 0.08 -0.04 1.64 0.55 1f0eA2 LEU 12 HG -0.83 0.03 0.14 -0.04 1.64 0.94 1f0eA2 LEU 12 HD13 -0.20 0.01 -0.26 -0.04 0.93 0.44 1f0eA2 LEU 12 HD23 -0.37 -0.01 0.06 -0.04 0.89 0.53 1f0eA2 HIS 13 H -0.25 0.14 -0.34 -0.55 8.41 7.42 1f0eA2 HIS 13 HA -0.12 0.09 0.43 -0.75 4.63 4.28 1f0eA2 HIS 13 HB2 -0.16 0.15 0.14 -0.04 3.26 3.35 1f0eA2 HIS 13 HB3 -0.12 0.03 0.08 -0.04 3.20 3.14 1f0eA2 HIS 13 HD2 -0.07 -0.00 -0.01 -0.04 6.97 6.85 1f0eA2 HIS 13 HE1 -0.01 0.01 -0.04 -0.04 7.75 7.66 1f0eA2 SER 14 H 0.02 0.26 -0.34 -0.55 8.46 7.85 1f0eA2 SER 14 HA 0.13 0.11 0.47 -0.75 4.49 4.44 1f0eA2 SER 14 HB2 0.04 0.04 0.10 -0.04 3.95 4.09 1f0eA2 SER 14 HB3 0.00 0.08 0.01 -0.04 3.93 3.98 1f0eA2 ALA 15 H -0.04 0.04 -0.71 -0.55 8.40 7.15 1f0eA2 ALA 15 HA 0.02 0.07 0.37 -0.75 4.34 4.04 1f0eA2 ALA 15 HB3 -0.01 0.10 0.17 -0.04 1.41 1.63 1f0eA2 LYS 16 H -0.04 0.36 -0.15 -0.55 8.42 8.03 1f0eA2 LYS 16 HA 0.01 0.07 0.46 -0.75 4.32 4.11 1f0eA2 LYS 16 HB2 -0.06 0.02 0.12 -0.04 1.87 1.91 1f0eA2 LYS 16 HB3 -0.08 0.07 -0.00 -0.04 1.79 1.73 1f0eA2 LYS 16 HG2 -0.05 -0.02 0.03 -0.04 1.46 1.38 1f0eA2 LYS 16 HG3 -0.03 -0.01 0.11 -0.04 1.46 1.50 1f0eA2 LYS 16 HD2 -0.01 -0.02 0.04 -0.04 1.69 1.65 1f0eA2 LYS 16 HD3 -0.00 0.03 0.04 -0.04 1.68 1.71 1f0eA2 LYS 16 HE2 -0.03 0.01 0.01 -0.04 2.99 2.94 1f0eA2 LYS 16 HE3 -0.04 -0.01 0.02 -0.04 2.99 2.92 1f0eA2 LYS 17 H 0.04 0.09 -0.92 -0.55 8.42 7.07 1f0eA2 LYS 17 HA 0.04 0.05 0.49 -0.75 4.32 4.14 1f0eA2 LYS 17 HB2 0.06 0.26 0.18 -0.04 1.87 2.33 1f0eA2 LYS 17 HB3 0.16 0.03 0.11 -0.04 1.79 2.05 1f0eA2 LYS 17 HG2 0.08 -0.02 0.15 -0.04 1.46 1.63 1f0eA2 LYS 17 HG3 0.06 -0.03 0.04 -0.04 1.46 1.49 1f0eA2 LYS 17 HD2 0.12 -0.05 0.01 -0.04 1.69 1.73 1f0eA2 LYS 17 HD3 0.18 -0.01 -0.02 -0.04 1.68 1.79 1f0eA2 LYS 17 HE2 0.18 0.02 0.03 -0.04 2.99 3.18 1f0eA2 LYS 17 HE3 0.15 0.00 0.08 -0.04 2.99 3.18 1f0eA2 PHE 18 H 0.15 0.21 -0.96 -0.55 8.34 7.18 1f0eA2 PHE 18 HA 0.01 0.13 0.58 -0.75 4.62 4.58 1f0eA2 PHE 18 HB2 0.01 0.22 -0.21 -0.04 3.15 3.13 1f0eA2 PHE 18 HB3 0.01 -0.03 0.05 -0.04 3.06 3.06 1f0eA2 PHE 18 HD2 0.02 0.07 -0.02 -0.04 7.28 7.31 1f0eA2 PHE 18 HE2 0.02 -0.04 0.01 -0.04 7.38 7.33 1f0eA2 PHE 18 HZ 0.02 -0.04 0.01 -0.04 7.32 7.26