============================================================================= 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 -11.582 -3.768 -5.398 -99.200 -91.000 TRP6 2 1.020 -12.313 -5.623 -4.066 -99.200 -91.000 PHE 5 1.000 -1.973 -5.047 -0.119 -99.200 -91.000 PHE 11 1.000 1.689 3.731 -2.474 -99.200 -91.000 HIS 13 0.900 9.025 1.575 4.708 -99.200 -91.000 PHE 18 1.000 8.942 -7.701 -5.625 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f0eA12 LYS 1 HA 0.11 0.03 0.21 -0.75 4.32 3.92 1f0eA12 LYS 1 HB2 0.12 -0.18 0.09 -0.04 1.87 1.86 1f0eA12 LYS 1 HB3 0.12 0.04 -0.03 -0.04 1.79 1.87 1f0eA12 LYS 1 HG2 0.06 0.00 0.03 -0.04 1.46 1.52 1f0eA12 LYS 1 HG3 0.06 0.02 0.02 -0.04 1.46 1.51 1f0eA12 LYS 1 HD2 0.04 0.02 0.02 -0.04 1.69 1.73 1f0eA12 LYS 1 HD3 0.06 0.01 0.04 -0.04 1.68 1.75 1f0eA12 LYS 1 HE2 0.06 0.01 0.04 -0.04 2.99 3.05 1f0eA12 LYS 1 HE3 0.06 -0.02 0.03 -0.04 2.99 3.01 1f0eA12 TRP 2 H 0.20 -0.05 0.11 -0.55 7.97 7.69 1f0eA12 TRP 2 HA 0.01 0.14 0.56 -0.75 4.62 4.59 1f0eA12 TRP 2 HB2 0.00 0.17 -0.36 -0.04 3.23 3.00 1f0eA12 TRP 2 HB3 0.00 -0.05 -0.06 -0.04 3.23 3.08 1f0eA12 TRP 2 HD1 -0.01 -0.01 -0.07 -0.04 7.22 7.08 1f0eA12 TRP 2 HE1 -0.02 0.00 -0.01 -0.04 10.20 10.13 1f0eA12 TRP 2 HE3 0.00 0.15 0.18 -0.04 7.59 7.88 1f0eA12 TRP 2 HZ2 -0.02 -0.00 0.02 -0.04 7.44 7.39 1f0eA12 TRP 2 HZ3 -0.00 0.00 0.04 -0.04 7.13 7.14 1f0eA12 TRP 2 HH2 -0.01 -0.00 0.03 -0.04 7.19 7.16 1f0eA12 LYS 3 H 0.13 0.08 0.13 -0.55 8.42 8.21 1f0eA12 LYS 3 HA -0.14 0.22 0.72 -0.75 4.32 4.36 1f0eA12 LYS 3 HB2 0.05 0.03 0.15 -0.04 1.87 2.07 1f0eA12 LYS 3 HB3 -0.00 -0.03 0.21 -0.04 1.79 1.93 1f0eA12 LYS 3 HG2 -0.01 0.05 0.01 -0.04 1.46 1.48 1f0eA12 LYS 3 HG3 -0.04 0.06 -0.08 -0.04 1.46 1.36 1f0eA12 LYS 3 HD2 0.17 -0.08 -0.02 -0.04 1.69 1.72 1f0eA12 LYS 3 HD3 0.07 0.04 -0.00 -0.04 1.68 1.74 1f0eA12 LYS 3 HE2 0.09 0.02 -0.03 -0.04 2.99 3.03 1f0eA12 LYS 3 HE3 0.33 0.01 -0.08 -0.04 2.99 3.21 1f0eA12 LEU 4 H -0.05 0.37 -0.50 -0.55 8.37 7.64 1f0eA12 LEU 4 HA 0.03 0.08 0.41 -0.75 4.35 4.11 1f0eA12 LEU 4 HB2 0.02 0.04 0.05 -0.04 1.64 1.72 1f0eA12 LEU 4 HB3 0.02 0.07 0.02 -0.04 1.64 1.71 1f0eA12 LEU 4 HG 0.03 -0.18 -0.01 -0.04 1.64 1.44 1f0eA12 LEU 4 HD13 0.08 0.01 -0.15 -0.04 0.93 0.83 1f0eA12 LEU 4 HD23 -0.07 0.05 -0.03 -0.04 0.89 0.79 1f0eA12 PHE 5 H 0.09 0.11 -0.45 -0.55 8.34 7.53 1f0eA12 PHE 5 HA -0.03 0.10 0.43 -0.75 4.62 4.37 1f0eA12 PHE 5 HB2 -0.15 -0.01 0.07 -0.04 3.15 3.02 1f0eA12 PHE 5 HB3 -0.10 0.04 -0.07 -0.04 3.06 2.89 1f0eA12 PHE 5 HD2 -0.07 -0.01 -0.01 -0.04 7.28 7.14 1f0eA12 PHE 5 HE2 -0.05 0.01 -0.01 -0.04 7.38 7.30 1f0eA12 PHE 5 HZ -0.04 0.02 -0.01 -0.04 7.32 7.25 1f0eA12 LYS 6 H 0.05 0.43 -0.54 -0.55 8.42 7.81 1f0eA12 LYS 6 HA 0.07 0.19 0.89 -0.75 4.32 4.72 1f0eA12 LYS 6 HB2 -0.05 -0.03 -0.08 -0.04 1.87 1.67 1f0eA12 LYS 6 HB3 -0.02 0.06 0.09 -0.04 1.79 1.88 1f0eA12 LYS 6 HG2 -0.12 -0.01 -0.07 -0.04 1.46 1.23 1f0eA12 LYS 6 HG3 -0.35 0.01 0.14 -0.04 1.46 1.22 1f0eA12 LYS 6 HD2 -0.40 -0.00 0.00 -0.04 1.69 1.26 1f0eA12 LYS 6 HD3 -0.24 0.01 -0.00 -0.04 1.68 1.40 1f0eA12 LYS 6 HE2 -0.08 -0.03 -0.01 -0.04 2.99 2.83 1f0eA12 LYS 6 HE3 -0.09 -0.00 -0.01 -0.04 2.99 2.84 1f0eA12 LYS 7 H 0.04 0.17 0.07 -0.55 8.42 8.15 1f0eA12 LYS 7 HA 0.06 0.06 0.44 -0.75 4.32 4.13 1f0eA12 LYS 7 HB2 0.04 -0.00 0.11 -0.04 1.87 1.97 1f0eA12 LYS 7 HB3 0.04 -0.02 0.09 -0.04 1.79 1.86 1f0eA12 LYS 7 HG2 0.02 -0.08 0.09 -0.04 1.46 1.45 1f0eA12 LYS 7 HG3 0.02 0.07 0.01 -0.04 1.46 1.52 1f0eA12 LYS 7 HD2 0.01 -0.02 -0.11 -0.04 1.69 1.53 1f0eA12 LYS 7 HD3 0.02 0.01 -0.44 -0.04 1.68 1.23 1f0eA12 LYS 7 HE2 0.02 0.00 0.01 -0.04 2.99 2.98 1f0eA12 LYS 7 HE3 0.03 -0.01 -0.00 -0.04 2.99 2.96 1f0eA12 ILE 8 H 0.07 0.07 -0.52 -0.55 8.25 7.33 1f0eA12 ILE 8 HA 0.01 0.22 0.78 -0.75 4.18 4.44 1f0eA12 ILE 8 HB -0.05 0.05 0.04 -0.04 1.89 1.89 1f0eA12 ILE 8 HG12 -0.02 0.03 -0.02 -0.04 1.49 1.44 1f0eA12 ILE 8 HG13 -0.01 -0.04 -0.17 -0.04 1.21 0.95 1f0eA12 ILE 8 HG23 -0.08 0.02 -0.02 -0.04 0.93 0.81 1f0eA12 ILE 8 HD13 -0.06 0.00 -0.00 -0.04 0.88 0.78 1f0eA12 PRO 9 HA -0.55 0.15 0.40 -0.51 4.44 3.93 1f0eA12 PRO 9 HB2 -0.21 -0.00 0.11 -0.04 2.28 2.14 1f0eA12 PRO 9 HB3 -0.15 0.09 0.13 -0.04 2.02 2.04 1f0eA12 PRO 9 HG2 -0.09 0.02 0.01 -0.04 2.03 1.93 1f0eA12 PRO 9 HG3 -0.06 0.08 0.08 -0.04 2.03 2.09 1f0eA12 PRO 9 HD2 -0.04 0.08 0.22 -0.04 3.68 3.90 1f0eA12 PRO 9 HD3 -0.02 0.26 0.22 -0.04 3.65 4.07 1f0eA12 LYS 10 H -0.13 0.12 -0.82 -0.55 8.42 7.03 1f0eA12 LYS 10 HA -0.09 0.06 0.43 -0.75 4.32 3.96 1f0eA12 LYS 10 HB2 -0.15 0.08 -0.02 -0.04 1.87 1.73 1f0eA12 LYS 10 HB3 -0.13 0.03 0.05 -0.04 1.79 1.70 1f0eA12 LYS 10 HG2 -0.08 -0.07 -0.04 -0.04 1.46 1.22 1f0eA12 LYS 10 HG3 -0.09 0.05 -0.01 -0.04 1.46 1.37 1f0eA12 LYS 10 HD2 -0.08 0.03 0.00 -0.04 1.69 1.61 1f0eA12 LYS 10 HD3 -0.02 -0.03 -0.03 -0.04 1.68 1.56 1f0eA12 LYS 10 HE2 -0.02 -0.00 -0.04 -0.04 2.99 2.88 1f0eA12 LYS 10 HE3 -0.04 0.02 -0.02 -0.04 2.99 2.91 1f0eA12 PHE 11 H -0.21 0.35 -0.40 -0.55 8.34 7.53 1f0eA12 PHE 11 HA -0.07 0.10 0.47 -0.75 4.62 4.37 1f0eA12 PHE 11 HB2 -0.02 -0.01 0.12 -0.04 3.15 3.20 1f0eA12 PHE 11 HB3 -0.07 0.20 0.20 -0.04 3.06 3.35 1f0eA12 PHE 11 HD2 -0.02 0.14 -0.28 -0.04 7.28 7.08 1f0eA12 PHE 11 HE2 -0.01 0.02 -0.08 -0.04 7.38 7.28 1f0eA12 PHE 11 HZ -0.01 -0.01 -0.01 -0.04 7.32 7.25 1f0eA12 LEU 12 H -0.91 0.31 -0.32 -0.55 8.37 6.90 1f0eA12 LEU 12 HA 0.05 0.13 0.61 -0.75 4.35 4.39 1f0eA12 LEU 12 HB2 -0.81 0.00 0.10 -0.04 1.64 0.89 1f0eA12 LEU 12 HB3 -0.44 0.14 0.17 -0.04 1.64 1.46 1f0eA12 LEU 12 HG -0.03 -0.04 0.07 -0.04 1.64 1.60 1f0eA12 LEU 12 HD13 0.01 0.01 0.02 -0.04 0.93 0.92 1f0eA12 LEU 12 HD23 -0.13 0.01 -0.08 -0.04 0.89 0.64 1f0eA12 HIS 13 H -0.11 0.25 -0.06 -0.55 8.41 7.95 1f0eA12 HIS 13 HA -0.06 0.09 0.46 -0.75 4.63 4.37 1f0eA12 HIS 13 HB2 -0.12 0.02 0.12 -0.04 3.26 3.24 1f0eA12 HIS 13 HB3 -0.09 0.06 0.06 -0.04 3.20 3.19 1f0eA12 HIS 13 HD2 -0.02 -0.01 0.13 -0.04 6.97 7.02 1f0eA12 HIS 13 HE1 -0.03 -0.00 -0.01 -0.04 7.75 7.66 1f0eA12 SER 14 H 0.02 0.30 -0.40 -0.55 8.46 7.84 1f0eA12 SER 14 HA 0.01 0.10 0.53 -0.75 4.49 4.37 1f0eA12 SER 14 HB2 0.01 -0.03 0.05 -0.04 3.95 3.94 1f0eA12 SER 14 HB3 -0.04 0.10 0.11 -0.04 3.93 4.06 1f0eA12 ALA 15 H 0.08 0.14 -0.53 -0.55 8.40 7.54 1f0eA12 ALA 15 HA 0.07 0.07 0.47 -0.75 4.34 4.19 1f0eA12 ALA 15 HB3 0.11 0.10 0.19 -0.04 1.41 1.77 1f0eA12 LYS 16 H 0.09 0.37 -0.17 -0.55 8.42 8.15 1f0eA12 LYS 16 HA 0.08 0.07 0.44 -0.75 4.32 4.16 1f0eA12 LYS 16 HB2 0.06 0.11 0.15 -0.04 1.87 2.15 1f0eA12 LYS 16 HB3 0.08 0.04 -0.04 -0.04 1.79 1.83 1f0eA12 LYS 16 HG2 0.05 0.00 0.09 -0.04 1.46 1.56 1f0eA12 LYS 16 HG3 0.03 -0.02 0.04 -0.04 1.46 1.47 1f0eA12 LYS 16 HD2 0.02 -0.03 0.02 -0.04 1.69 1.65 1f0eA12 LYS 16 HD3 0.03 0.01 0.00 -0.04 1.68 1.68 1f0eA12 LYS 16 HE2 0.04 -0.00 0.06 -0.04 2.99 3.04 1f0eA12 LYS 16 HE3 0.02 -0.02 0.02 -0.04 2.99 2.96 1f0eA12 LYS 17 H 0.11 0.08 -0.93 -0.55 8.42 7.13 1f0eA12 LYS 17 HA 0.06 0.06 0.51 -0.75 4.32 4.21 1f0eA12 LYS 17 HB2 0.05 0.16 0.19 -0.04 1.87 2.23 1f0eA12 LYS 17 HB3 0.07 0.02 -0.01 -0.04 1.79 1.83 1f0eA12 LYS 17 HG2 0.02 -0.02 0.04 -0.04 1.46 1.46 1f0eA12 LYS 17 HG3 -0.06 -0.05 0.03 -0.04 1.46 1.34 1f0eA12 LYS 17 HD2 0.04 0.05 0.18 -0.04 1.69 1.92 1f0eA12 LYS 17 HD3 0.01 -0.04 0.06 -0.04 1.68 1.67 1f0eA12 LYS 17 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 1f0eA12 LYS 17 HE3 0.01 -0.03 0.02 -0.04 2.99 2.96 1f0eA12 PHE 18 H 0.23 0.29 -0.62 -0.55 8.34 7.68 1f0eA12 PHE 18 HA 0.02 0.09 0.40 -0.75 4.62 4.37 1f0eA12 PHE 18 HB2 0.03 0.10 0.11 -0.04 3.15 3.36 1f0eA12 PHE 18 HB3 0.03 0.05 0.11 -0.04 3.06 3.21 1f0eA12 PHE 18 HD2 0.02 0.02 0.01 -0.04 7.28 7.29 1f0eA12 PHE 18 HE2 0.02 -0.03 0.01 -0.04 7.38 7.34 1f0eA12 PHE 18 HZ 0.01 -0.03 0.01 -0.04 7.32 7.27