============================================================================= 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 11.506 5.654 -2.926 -99.200 -91.000 TRP6 2 1.020 13.312 6.912 -3.876 -99.200 -91.000 PHE 5 1.000 10.978 0.567 -9.027 -99.200 -91.000 PHE 11 1.000 -2.386 3.870 -4.183 -99.200 -91.000 HIS 13 0.900 -4.922 -6.574 -7.237 -99.200 -91.000 PHE 18 1.000 -12.249 1.770 0.392 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f0eA14 LYS 1 HA 0.06 -0.04 0.12 -0.75 4.32 3.70 1f0eA14 LYS 1 HB2 -0.01 0.00 0.07 -0.04 1.87 1.89 1f0eA14 LYS 1 HB3 -0.02 -0.01 0.12 -0.04 1.79 1.84 1f0eA14 LYS 1 HG2 0.03 -0.00 0.04 -0.04 1.46 1.48 1f0eA14 LYS 1 HG3 0.00 0.01 0.03 -0.04 1.46 1.46 1f0eA14 LYS 1 HD2 -0.01 0.00 0.03 -0.04 1.69 1.67 1f0eA14 LYS 1 HD3 0.01 -0.02 0.02 -0.04 1.68 1.66 1f0eA14 LYS 1 HE2 0.01 -0.00 0.01 -0.04 2.99 2.97 1f0eA14 LYS 1 HE3 0.00 0.01 0.01 -0.04 2.99 2.97 1f0eA14 TRP 2 H 0.20 0.23 -0.04 -0.55 7.97 7.82 1f0eA14 TRP 2 HA -0.01 -0.01 0.58 -0.75 4.62 4.43 1f0eA14 TRP 2 HB2 -0.02 0.12 -0.47 -0.04 3.23 2.83 1f0eA14 TRP 2 HB3 -0.03 -0.01 0.13 -0.04 3.23 3.28 1f0eA14 TRP 2 HD1 -0.02 -0.21 0.11 -0.04 7.22 7.06 1f0eA14 TRP 2 HE1 -0.06 -0.03 0.01 -0.04 10.20 10.08 1f0eA14 TRP 2 HE3 -0.05 0.02 -0.02 -0.04 7.59 7.50 1f0eA14 TRP 2 HZ2 -0.09 -0.01 0.00 -0.04 7.44 7.30 1f0eA14 TRP 2 HZ3 -0.06 0.01 -0.00 -0.04 7.13 7.04 1f0eA14 TRP 2 HH2 -0.07 0.00 -0.00 -0.04 7.19 7.08 1f0eA14 LYS 3 H 0.28 0.06 0.15 -0.55 8.42 8.36 1f0eA14 LYS 3 HA 0.05 0.20 0.63 -0.75 4.32 4.44 1f0eA14 LYS 3 HB2 0.07 -0.01 0.10 -0.04 1.87 1.99 1f0eA14 LYS 3 HB3 0.07 0.16 0.02 -0.04 1.79 2.00 1f0eA14 LYS 3 HG2 0.08 0.09 -0.11 -0.04 1.46 1.47 1f0eA14 LYS 3 HG3 0.13 -0.15 -0.39 -0.04 1.46 1.01 1f0eA14 LYS 3 HD2 0.14 -0.08 -0.14 -0.04 1.69 1.56 1f0eA14 LYS 3 HD3 0.09 0.03 -0.18 -0.04 1.68 1.58 1f0eA14 LYS 3 HE2 0.09 0.03 -0.08 -0.04 2.99 2.99 1f0eA14 LYS 3 HE3 0.08 0.06 -0.09 -0.04 2.99 3.00 1f0eA14 LEU 4 H 0.24 0.10 0.17 -0.55 8.37 8.34 1f0eA14 LEU 4 HA 0.12 0.11 0.40 -0.75 4.35 4.22 1f0eA14 LEU 4 HB2 0.11 0.07 0.08 -0.04 1.64 1.85 1f0eA14 LEU 4 HB3 0.17 0.04 0.14 -0.04 1.64 1.95 1f0eA14 LEU 4 HG 0.23 -0.15 -0.02 -0.04 1.64 1.66 1f0eA14 LEU 4 HD13 0.17 0.02 -0.23 -0.04 0.93 0.85 1f0eA14 LEU 4 HD23 0.32 0.03 0.02 -0.04 0.89 1.22 1f0eA14 PHE 5 H 0.20 0.05 -0.61 -0.55 8.34 7.43 1f0eA14 PHE 5 HA -0.03 0.07 0.34 -0.75 4.62 4.25 1f0eA14 PHE 5 HB2 -0.16 -0.06 0.01 -0.04 3.15 2.90 1f0eA14 PHE 5 HB3 -0.10 0.09 -0.10 -0.04 3.06 2.91 1f0eA14 PHE 5 HD2 -0.09 -0.02 -0.01 -0.04 7.28 7.13 1f0eA14 PHE 5 HE2 -0.07 0.01 0.01 -0.04 7.38 7.29 1f0eA14 PHE 5 HZ -0.07 0.01 0.01 -0.04 7.32 7.23 1f0eA14 LYS 6 H 0.10 0.42 -0.60 -0.55 8.42 7.79 1f0eA14 LYS 6 HA -0.04 0.19 0.85 -0.75 4.32 4.57 1f0eA14 LYS 6 HB2 0.04 -0.04 -0.03 -0.04 1.87 1.80 1f0eA14 LYS 6 HB3 0.04 0.07 0.03 -0.04 1.79 1.89 1f0eA14 LYS 6 HG2 0.00 -0.01 0.05 -0.04 1.46 1.47 1f0eA14 LYS 6 HG3 -0.02 0.01 0.16 -0.04 1.46 1.57 1f0eA14 LYS 6 HD2 -0.01 0.01 0.01 -0.04 1.69 1.66 1f0eA14 LYS 6 HD3 0.02 -0.01 0.01 -0.04 1.68 1.66 1f0eA14 LYS 6 HE2 0.01 -0.00 0.01 -0.04 2.99 2.96 1f0eA14 LYS 6 HE3 -0.01 -0.00 0.02 -0.04 2.99 2.97 1f0eA14 LYS 7 H 0.06 0.27 -0.06 -0.55 8.42 8.14 1f0eA14 LYS 7 HA 0.03 0.21 0.87 -0.75 4.32 4.66 1f0eA14 LYS 7 HB2 0.10 -0.03 0.04 -0.04 1.87 1.93 1f0eA14 LYS 7 HB3 0.07 0.01 0.10 -0.04 1.79 1.93 1f0eA14 LYS 7 HG2 0.04 0.03 -0.75 -0.04 1.46 0.73 1f0eA14 LYS 7 HG3 0.07 0.06 -0.14 -0.04 1.46 1.41 1f0eA14 LYS 7 HD2 0.06 -0.02 -0.06 -0.04 1.69 1.62 1f0eA14 LYS 7 HD3 0.04 0.03 -0.05 -0.04 1.68 1.65 1f0eA14 LYS 7 HE2 0.03 0.02 -0.09 -0.04 2.99 2.92 1f0eA14 LYS 7 HE3 0.05 -0.03 -0.08 -0.04 2.99 2.88 1f0eA14 ILE 8 H 0.03 0.31 0.04 -0.55 8.25 8.08 1f0eA14 ILE 8 HA 0.05 0.00 0.42 -0.75 4.18 3.90 1f0eA14 ILE 8 HB -0.03 0.06 0.13 -0.04 1.89 2.00 1f0eA14 ILE 8 HG12 0.04 -0.03 -0.00 -0.04 1.49 1.46 1f0eA14 ILE 8 HG13 0.08 0.07 -0.03 -0.04 1.21 1.29 1f0eA14 ILE 8 HG23 -0.01 -0.00 -0.13 -0.04 0.93 0.75 1f0eA14 ILE 8 HD13 0.06 0.00 -0.00 -0.04 0.88 0.90 1f0eA14 PRO 9 HA 0.04 0.08 0.38 -0.51 4.44 4.43 1f0eA14 PRO 9 HB2 -0.08 0.06 -0.03 -0.04 2.28 2.18 1f0eA14 PRO 9 HB3 -0.03 0.05 0.07 -0.04 2.02 2.06 1f0eA14 PRO 9 HG2 -0.06 0.08 -0.11 -0.04 2.03 1.90 1f0eA14 PRO 9 HG3 -0.07 0.09 -0.01 -0.04 2.03 2.00 1f0eA14 PRO 9 HD2 -0.02 0.02 -0.21 -0.04 3.68 3.43 1f0eA14 PRO 9 HD3 -0.05 0.16 0.06 -0.04 3.65 3.79 1f0eA14 LYS 10 H 0.03 0.22 -0.74 -0.55 8.42 7.38 1f0eA14 LYS 10 HA -0.04 0.09 0.57 -0.75 4.32 4.19 1f0eA14 LYS 10 HB2 -0.00 -0.01 0.09 -0.04 1.87 1.90 1f0eA14 LYS 10 HB3 0.05 0.08 0.04 -0.04 1.79 1.93 1f0eA14 LYS 10 HG2 0.01 0.02 0.03 -0.04 1.46 1.47 1f0eA14 LYS 10 HG3 0.02 -0.04 0.10 -0.04 1.46 1.51 1f0eA14 LYS 10 HD2 -0.17 -0.01 -0.01 -0.04 1.69 1.46 1f0eA14 LYS 10 HD3 -0.06 0.03 -0.00 -0.04 1.68 1.61 1f0eA14 LYS 10 HE2 -0.04 0.01 0.00 -0.04 2.99 2.92 1f0eA14 LYS 10 HE3 -0.00 0.01 0.01 -0.04 2.99 2.96 1f0eA14 PHE 11 H 0.22 0.50 -0.10 -0.55 8.34 8.39 1f0eA14 PHE 11 HA 0.03 0.07 0.49 -0.75 4.62 4.46 1f0eA14 PHE 11 HB2 0.03 -0.00 0.14 -0.04 3.15 3.28 1f0eA14 PHE 11 HB3 0.04 0.20 0.21 -0.04 3.06 3.46 1f0eA14 PHE 11 HD2 0.04 0.00 -0.31 -0.04 7.28 6.97 1f0eA14 PHE 11 HE2 0.03 0.00 -0.02 -0.04 7.38 7.35 1f0eA14 PHE 11 HZ 0.03 0.01 -0.01 -0.04 7.32 7.32 1f0eA14 LEU 12 H 0.25 0.25 -0.27 -0.55 8.37 8.05 1f0eA14 LEU 12 HA 0.24 0.11 0.55 -0.75 4.35 4.50 1f0eA14 LEU 12 HB2 0.19 0.03 0.07 -0.04 1.64 1.89 1f0eA14 LEU 12 HB3 0.15 0.10 0.02 -0.04 1.64 1.87 1f0eA14 LEU 12 HG 0.12 -0.02 0.02 -0.04 1.64 1.71 1f0eA14 LEU 12 HD13 0.16 0.00 0.01 -0.04 0.93 1.06 1f0eA14 LEU 12 HD23 0.08 0.00 -0.01 -0.04 0.89 0.92 1f0eA14 HIS 13 H 0.20 0.18 -0.46 -0.55 8.41 7.79 1f0eA14 HIS 13 HA 0.02 0.06 0.43 -0.75 4.63 4.39 1f0eA14 HIS 13 HB2 0.02 0.08 0.28 -0.04 3.26 3.60 1f0eA14 HIS 13 HB3 -0.00 0.04 0.04 -0.04 3.20 3.23 1f0eA14 HIS 13 HD2 0.02 -0.01 0.01 -0.04 6.97 6.95 1f0eA14 HIS 13 HE1 0.00 -0.01 0.00 -0.04 7.75 7.70 1f0eA14 SER 14 H 0.04 0.33 -0.27 -0.55 8.46 8.01 1f0eA14 SER 14 HA -0.02 0.10 0.52 -0.75 4.49 4.34 1f0eA14 SER 14 HB2 -0.06 0.00 0.05 -0.04 3.95 3.90 1f0eA14 SER 14 HB3 -0.17 0.10 0.05 -0.04 3.93 3.87 1f0eA14 ALA 15 H -0.01 0.12 -0.59 -0.55 8.40 7.38 1f0eA14 ALA 15 HA 0.02 0.09 0.47 -0.75 4.34 4.16 1f0eA14 ALA 15 HB3 0.08 0.02 0.14 -0.04 1.41 1.61 1f0eA14 LYS 16 H 0.03 0.30 -0.35 -0.55 8.42 7.84 1f0eA14 LYS 16 HA 0.02 0.11 0.60 -0.75 4.32 4.30 1f0eA14 LYS 16 HB2 0.01 0.17 0.16 -0.04 1.87 2.17 1f0eA14 LYS 16 HB3 -0.01 -0.00 -0.03 -0.04 1.79 1.70 1f0eA14 LYS 16 HG2 0.02 -0.03 0.02 -0.04 1.46 1.42 1f0eA14 LYS 16 HG3 0.02 -0.00 0.05 -0.04 1.46 1.49 1f0eA14 LYS 16 HD2 0.06 0.08 -0.02 -0.04 1.69 1.77 1f0eA14 LYS 16 HD3 0.06 -0.04 -0.01 -0.04 1.68 1.65 1f0eA14 LYS 16 HE2 0.06 -0.04 -0.03 -0.04 2.99 2.94 1f0eA14 LYS 16 HE3 0.04 -0.01 -0.02 -0.04 2.99 2.95 1f0eA14 LYS 17 H 0.01 0.22 -0.19 -0.55 8.42 7.90 1f0eA14 LYS 17 HA 0.01 0.09 0.51 -0.75 4.32 4.17 1f0eA14 LYS 17 HB2 -0.00 0.06 0.15 -0.04 1.87 2.03 1f0eA14 LYS 17 HB3 0.02 -0.03 0.12 -0.04 1.79 1.86 1f0eA14 LYS 17 HG2 -0.07 -0.05 -0.04 -0.04 1.46 1.26 1f0eA14 LYS 17 HG3 -0.10 0.00 0.05 -0.04 1.46 1.36 1f0eA14 LYS 17 HD2 -0.03 -0.03 0.04 -0.04 1.69 1.63 1f0eA14 LYS 17 HD3 -0.02 0.03 0.06 -0.04 1.68 1.71 1f0eA14 LYS 17 HE2 -0.06 0.00 -0.03 -0.04 2.99 2.87 1f0eA14 LYS 17 HE3 -0.07 -0.02 0.00 -0.04 2.99 2.86 1f0eA14 PHE 18 H 0.11 0.07 -0.96 -0.55 8.34 7.01 1f0eA14 PHE 18 HA -0.03 0.14 0.58 -0.75 4.62 4.56 1f0eA14 PHE 18 HB2 -0.05 -0.04 -0.23 -0.04 3.15 2.80 1f0eA14 PHE 18 HB3 -0.06 0.08 0.07 -0.04 3.06 3.11 1f0eA14 PHE 18 HD2 -0.04 0.04 0.02 -0.04 7.28 7.27 1f0eA14 PHE 18 HE2 -0.02 -0.03 0.01 -0.04 7.38 7.30 1f0eA14 PHE 18 HZ -0.02 -0.03 0.01 -0.04 7.32 7.23