============================================================================= 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 -6.902 6.152 -4.069 -99.200 -91.000 TRP6 2 1.020 -6.718 5.365 -6.325 -99.200 -91.000 PHE 5 1.000 -10.537 -0.724 4.393 -99.200 -91.000 PHE 13 1.000 5.131 -6.736 -2.605 -99.200 -91.000 HIS 15 0.900 1.496 2.544 1.127 -99.200 -91.000 PHE 20 1.000 12.182 3.001 -5.598 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f0dA13 LYS 1 HA 0.15 -0.01 0.22 -0.75 4.32 3.93 1f0dA13 LYS 1 HB2 0.15 0.01 0.07 -0.04 1.87 2.06 1f0dA13 LYS 1 HB3 0.27 -0.09 0.05 -0.04 1.79 1.98 1f0dA13 LYS 1 HG2 0.28 -0.01 -0.07 -0.04 1.46 1.62 1f0dA13 LYS 1 HG3 0.15 0.01 0.03 -0.04 1.46 1.62 1f0dA13 LYS 1 HD2 0.10 0.01 -0.00 -0.04 1.69 1.76 1f0dA13 LYS 1 HD3 0.09 0.01 0.02 -0.04 1.68 1.75 1f0dA13 LYS 1 HE2 0.06 0.01 0.00 -0.04 2.99 3.02 1f0dA13 LYS 1 HE3 0.09 -0.03 -0.02 -0.04 2.99 2.98 1f0dA13 TRP 2 H 0.39 0.10 0.08 -0.55 7.97 7.99 1f0dA13 TRP 2 HA 0.03 0.22 0.73 -0.75 4.62 4.85 1f0dA13 TRP 2 HB2 0.06 0.03 0.09 -0.04 3.23 3.36 1f0dA13 TRP 2 HB3 0.04 -0.12 0.09 -0.04 3.23 3.20 1f0dA13 TRP 2 HD1 0.03 -0.02 -0.35 -0.04 7.22 6.84 1f0dA13 TRP 2 HE1 0.01 0.02 -0.05 -0.04 10.20 10.15 1f0dA13 TRP 2 HE3 0.01 -0.06 -0.00 -0.04 7.59 7.50 1f0dA13 TRP 2 HZ2 0.00 0.02 -0.01 -0.04 7.44 7.41 1f0dA13 TRP 2 HZ3 0.00 0.00 -0.01 -0.04 7.13 7.08 1f0dA13 TRP 2 HH2 -0.00 0.01 -0.01 -0.04 7.19 7.15 1f0dA13 LYS 3 H 0.22 0.19 0.07 -0.55 8.42 8.35 1f0dA13 LYS 3 HA 0.11 0.16 0.54 -0.75 4.32 4.37 1f0dA13 LYS 3 HB2 0.11 0.03 0.16 -0.04 1.87 2.13 1f0dA13 LYS 3 HB3 0.05 -0.02 0.20 -0.04 1.79 1.99 1f0dA13 LYS 3 HG2 -0.09 0.07 -0.01 -0.04 1.46 1.39 1f0dA13 LYS 3 HG3 -0.18 -0.01 0.09 -0.04 1.46 1.32 1f0dA13 LYS 3 HD2 -0.10 0.02 0.04 -0.04 1.69 1.60 1f0dA13 LYS 3 HD3 -0.04 -0.01 0.05 -0.04 1.68 1.63 1f0dA13 LYS 3 HE2 -0.21 0.03 0.01 -0.04 2.99 2.78 1f0dA13 LYS 3 HE3 -0.14 0.02 0.01 -0.04 2.99 2.84 1f0dA13 LEU 4 H 0.32 0.61 -0.71 -0.55 8.37 8.05 1f0dA13 LEU 4 HA 0.16 0.06 0.23 -0.75 4.35 4.04 1f0dA13 LEU 4 HB2 0.11 0.02 -0.01 -0.04 1.64 1.72 1f0dA13 LEU 4 HB3 0.21 0.00 -0.02 -0.04 1.64 1.79 1f0dA13 LEU 4 HG 0.48 -0.04 -0.02 -0.04 1.64 2.02 1f0dA13 LEU 4 HD13 -0.17 -0.00 -0.29 -0.04 0.93 0.43 1f0dA13 LEU 4 HD23 0.23 0.05 -0.00 -0.04 0.89 1.12 1f0dA13 PHE 5 H 0.51 0.10 -0.68 -0.55 8.34 7.72 1f0dA13 PHE 5 HA 0.04 0.12 0.48 -0.75 4.62 4.50 1f0dA13 PHE 5 HB2 0.03 -0.03 0.07 -0.04 3.15 3.18 1f0dA13 PHE 5 HB3 0.02 0.05 -0.02 -0.04 3.06 3.08 1f0dA13 PHE 5 HD2 0.04 -0.06 -0.01 -0.04 7.28 7.21 1f0dA13 PHE 5 HE2 0.03 0.05 -0.01 -0.04 7.38 7.40 1f0dA13 PHE 5 HZ 0.03 0.03 -0.01 -0.04 7.32 7.32 1f0dA13 LYS 6 H 0.20 0.27 -0.13 -0.55 8.42 8.21 1f0dA13 LYS 6 HA 0.08 0.11 0.45 -0.75 4.32 4.21 1f0dA13 LYS 6 HB2 0.09 0.12 0.10 -0.04 1.87 2.13 1f0dA13 LYS 6 HB3 0.06 0.01 0.13 -0.04 1.79 1.95 1f0dA13 LYS 6 HG2 0.05 0.03 0.04 -0.04 1.46 1.55 1f0dA13 LYS 6 HG3 0.10 -0.09 -0.01 -0.04 1.46 1.42 1f0dA13 LYS 6 HD2 0.05 -0.05 0.07 -0.04 1.69 1.71 1f0dA13 LYS 6 HD3 0.04 0.02 0.06 -0.04 1.68 1.77 1f0dA13 LYS 6 HE2 0.01 0.01 0.03 -0.04 2.99 2.99 1f0dA13 LYS 6 HE3 0.02 0.01 0.02 -0.04 2.99 3.00 1f0dA13 LYS 7 H 0.09 0.15 -1.06 -0.55 8.42 7.05 1f0dA13 LYS 7 HA 0.03 0.13 0.62 -0.75 4.32 4.34 1f0dA13 LYS 7 HB2 0.03 -0.17 0.12 -0.04 1.87 1.82 1f0dA13 LYS 7 HB3 0.04 0.15 -0.15 -0.04 1.79 1.78 1f0dA13 LYS 7 HG2 0.10 0.01 -0.15 -0.04 1.46 1.38 1f0dA13 LYS 7 HG3 0.08 -0.05 -0.11 -0.04 1.46 1.35 1f0dA13 LYS 7 HD2 0.09 -0.02 -0.27 -0.04 1.69 1.45 1f0dA13 LYS 7 HD3 0.15 0.11 -0.18 -0.04 1.68 1.72 1f0dA13 LYS 7 HE2 0.05 -0.01 -0.09 -0.04 2.99 2.90 1f0dA13 LYS 7 HE3 0.10 0.02 -0.08 -0.04 2.99 2.99 1f0dA13 ILE 8 H 0.01 0.29 -0.04 -0.55 8.25 7.96 1f0dA13 ILE 8 HA -0.03 0.06 0.39 -0.75 4.18 3.85 1f0dA13 ILE 8 HB -0.05 -0.05 0.08 -0.04 1.89 1.83 1f0dA13 ILE 8 HG12 -0.30 -0.01 0.04 -0.04 1.49 1.17 1f0dA13 ILE 8 HG13 -0.09 0.13 0.40 -0.04 1.21 1.61 1f0dA13 ILE 8 HG23 -0.10 -0.00 0.01 -0.04 0.93 0.80 1f0dA13 ILE 8 HD13 -0.26 -0.02 0.07 -0.04 0.88 0.63 1f0dA13 GLY 9 H 0.01 -0.03 -0.82 -0.55 8.43 7.04 1f0dA13 GLY 9 HA2 0.03 0.15 0.51 -0.51 4.01 4.19 1f0dA13 GLY 9 HA3 0.02 0.00 0.31 -0.51 4.01 3.83 1f0dA13 ILE 10 H 0.00 0.12 0.11 -0.55 8.25 7.93 1f0dA13 ILE 10 HA 0.10 0.06 0.45 -0.75 4.18 4.03 1f0dA13 ILE 10 HB -0.09 0.02 0.16 -0.04 1.89 1.94 1f0dA13 ILE 10 HG12 -0.08 0.04 -0.02 -0.04 1.49 1.40 1f0dA13 ILE 10 HG13 0.01 -0.08 0.03 -0.04 1.21 1.13 1f0dA13 ILE 10 HG23 -0.00 0.01 -0.02 -0.04 0.93 0.88 1f0dA13 ILE 10 HD13 -0.52 0.01 0.04 -0.04 0.88 0.38 1f0dA13 GLY 11 H 0.04 0.78 -0.28 -0.55 8.43 8.42 1f0dA13 GLY 11 HA2 0.00 -0.04 0.29 -0.51 4.01 3.75 1f0dA13 GLY 11 HA3 0.05 0.09 0.16 -0.51 4.01 3.80 1f0dA13 LYS 12 H 0.10 0.46 -0.73 -0.55 8.42 7.69 1f0dA13 LYS 12 HA 0.30 0.06 0.60 -0.75 4.32 4.52 1f0dA13 LYS 12 HB2 0.09 0.15 0.13 -0.04 1.87 2.21 1f0dA13 LYS 12 HB3 0.11 0.05 0.05 -0.04 1.79 1.95 1f0dA13 LYS 12 HG2 0.05 0.01 0.03 -0.04 1.46 1.50 1f0dA13 LYS 12 HG3 0.09 -0.08 0.08 -0.04 1.46 1.51 1f0dA13 LYS 12 HD2 0.08 -0.03 0.05 -0.04 1.69 1.74 1f0dA13 LYS 12 HD3 0.13 0.02 -0.00 -0.04 1.68 1.78 1f0dA13 LYS 12 HE2 -0.00 0.00 0.01 -0.04 2.99 2.96 1f0dA13 LYS 12 HE3 0.01 0.01 0.02 -0.04 2.99 2.99 1f0dA13 PHE 13 H 0.23 0.36 -0.08 -0.55 8.34 8.30 1f0dA13 PHE 13 HA 0.00 0.04 0.41 -0.75 4.62 4.32 1f0dA13 PHE 13 HB2 -0.02 -0.06 0.34 -0.04 3.15 3.38 1f0dA13 PHE 13 HB3 -0.04 0.00 0.03 -0.04 3.06 3.02 1f0dA13 PHE 13 HD2 -0.01 0.01 -0.01 -0.04 7.28 7.23 1f0dA13 PHE 13 HE2 -0.00 0.01 -0.01 -0.04 7.38 7.34 1f0dA13 PHE 13 HZ 0.00 0.01 -0.00 -0.04 7.32 7.29 1f0dA13 LEU 14 H 0.01 0.40 -0.41 -0.55 8.37 7.82 1f0dA13 LEU 14 HA -0.06 0.08 0.52 -0.75 4.35 4.13 1f0dA13 LEU 14 HB2 -0.14 0.08 0.07 -0.04 1.64 1.61 1f0dA13 LEU 14 HB3 -0.33 0.05 -0.04 -0.04 1.64 1.29 1f0dA13 LEU 14 HG -0.15 0.01 0.01 -0.04 1.64 1.47 1f0dA13 LEU 14 HD13 -0.03 -0.01 -0.06 -0.04 0.93 0.79 1f0dA13 LEU 14 HD23 -0.13 -0.00 -0.03 -0.04 0.89 0.69 1f0dA13 HIS 15 H -0.14 0.26 -0.27 -0.55 8.41 7.72 1f0dA13 HIS 15 HA -0.04 0.04 0.42 -0.75 4.63 4.30 1f0dA13 HIS 15 HB2 -0.02 0.25 0.22 -0.04 3.26 3.66 1f0dA13 HIS 15 HB3 -0.02 -0.02 0.09 -0.04 3.20 3.20 1f0dA13 HIS 15 HD2 -0.04 -0.00 0.03 -0.04 6.97 6.91 1f0dA13 HIS 15 HE1 -0.00 -0.04 -0.01 -0.04 7.75 7.65 1f0dA13 SER 16 H -0.03 0.24 -0.72 -0.55 8.46 7.41 1f0dA13 SER 16 HA -0.01 0.07 0.50 -0.75 4.49 4.30 1f0dA13 SER 16 HB2 -0.18 -0.02 0.05 -0.04 3.95 3.76 1f0dA13 SER 16 HB3 -0.26 0.26 0.20 -0.04 3.93 4.08 1f0dA13 ALA 17 H -0.08 0.29 -0.15 -0.55 8.40 7.91 1f0dA13 ALA 17 HA -0.12 0.02 0.43 -0.75 4.34 3.91 1f0dA13 ALA 17 HB3 -0.16 -0.01 0.14 -0.04 1.41 1.33 1f0dA13 LYS 18 H -0.05 0.22 -0.62 -0.55 8.42 7.41 1f0dA13 LYS 18 HA -0.11 0.06 0.52 -0.75 4.32 4.03 1f0dA13 LYS 18 HB2 -0.01 0.07 0.14 -0.04 1.87 2.03 1f0dA13 LYS 18 HB3 0.06 0.05 0.03 -0.04 1.79 1.89 1f0dA13 LYS 18 HG2 -0.04 0.01 0.05 -0.04 1.46 1.44 1f0dA13 LYS 18 HG3 -0.02 -0.05 -0.01 -0.04 1.46 1.34 1f0dA13 LYS 18 HD2 0.05 -0.01 -0.02 -0.04 1.69 1.66 1f0dA13 LYS 18 HD3 0.05 0.03 -0.06 -0.04 1.68 1.66 1f0dA13 LYS 18 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.94 1f0dA13 LYS 18 HE3 -0.01 -0.01 -0.00 -0.04 2.99 2.93 1f0dA13 LYS 19 H 0.09 0.30 -0.12 -0.55 8.42 8.14 1f0dA13 LYS 19 HA 0.13 0.08 0.55 -0.75 4.32 4.32 1f0dA13 LYS 19 HB2 0.04 -0.07 0.13 -0.04 1.87 1.93 1f0dA13 LYS 19 HB3 0.05 -0.03 0.12 -0.04 1.79 1.89 1f0dA13 LYS 19 HG2 0.04 0.24 0.27 -0.04 1.46 1.97 1f0dA13 LYS 19 HG3 0.07 0.21 -0.14 -0.04 1.46 1.56 1f0dA13 LYS 19 HD2 0.01 -0.03 -0.05 -0.04 1.69 1.57 1f0dA13 LYS 19 HD3 0.01 -0.04 -0.00 -0.04 1.68 1.61 1f0dA13 LYS 19 HE2 -0.02 -0.03 -0.06 -0.04 2.99 2.85 1f0dA13 LYS 19 HE3 -0.03 -0.02 0.02 -0.04 2.99 2.92 1f0dA13 PHE 20 H 0.41 0.07 -0.73 -0.55 8.34 7.54 1f0dA13 PHE 20 HA -0.04 -0.02 0.13 -0.75 4.62 3.94 1f0dA13 PHE 20 HB2 -0.03 -0.11 0.05 -0.04 3.15 3.02 1f0dA13 PHE 20 HB3 -0.04 0.05 0.15 -0.04 3.06 3.19 1f0dA13 PHE 20 HD2 -0.02 -0.09 -0.37 -0.04 7.28 6.76 1f0dA13 PHE 20 HE2 -0.01 -0.04 0.01 -0.04 7.38 7.30 1f0dA13 PHE 20 HZ -0.01 -0.08 0.01 -0.04 7.32 7.20