============================================================================= 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 -14.968 -1.209 -1.747 -99.200 -91.000 TRP6 2 1.020 -16.277 -2.626 -0.324 -99.200 -91.000 PHE 5 1.000 -11.640 4.654 0.312 -99.200 -91.000 PHE 13 1.000 1.007 -3.955 -1.503 -99.200 -91.000 HIS 15 0.900 8.281 4.053 0.681 -99.200 -91.000 PHE 20 1.000 11.114 -6.519 3.287 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f0dA10 LYS 1 HA 0.06 -0.01 0.13 -0.75 4.32 3.74 1f0dA10 LYS 1 HB2 -0.03 0.01 0.06 -0.04 1.87 1.87 1f0dA10 LYS 1 HB3 0.05 -0.02 0.10 -0.04 1.79 1.88 1f0dA10 LYS 1 HG2 0.17 -0.01 0.01 -0.04 1.46 1.59 1f0dA10 LYS 1 HG3 0.06 0.01 0.02 -0.04 1.46 1.52 1f0dA10 LYS 1 HD2 0.07 0.02 0.03 -0.04 1.69 1.76 1f0dA10 LYS 1 HD3 0.16 -0.02 0.07 -0.04 1.68 1.86 1f0dA10 LYS 1 HE2 0.28 -0.01 0.03 -0.04 2.99 3.25 1f0dA10 LYS 1 HE3 0.17 -0.01 0.00 -0.04 2.99 3.12 1f0dA10 TRP 2 H 0.32 0.23 0.12 -0.55 7.97 8.09 1f0dA10 TRP 2 HA 0.07 0.13 0.44 -0.75 4.62 4.51 1f0dA10 TRP 2 HB2 0.28 0.25 -0.60 -0.04 3.23 3.11 1f0dA10 TRP 2 HB3 0.30 -0.17 -0.15 -0.04 3.23 3.17 1f0dA10 TRP 2 HD1 0.01 -0.13 0.06 -0.04 7.22 7.12 1f0dA10 TRP 2 HE1 0.01 0.02 0.06 -0.04 10.20 10.24 1f0dA10 TRP 2 HE3 0.05 0.43 0.23 -0.04 7.59 8.26 1f0dA10 TRP 2 HZ2 0.02 -0.01 0.03 -0.04 7.44 7.44 1f0dA10 TRP 2 HZ3 0.02 0.01 0.04 -0.04 7.13 7.16 1f0dA10 TRP 2 HH2 0.02 0.00 0.03 -0.04 7.19 7.19 1f0dA10 LYS 3 H -0.57 0.21 0.13 -0.55 8.42 7.64 1f0dA10 LYS 3 HA -0.08 0.14 0.40 -0.75 4.32 4.02 1f0dA10 LYS 3 HB2 -0.20 0.10 0.17 -0.04 1.87 1.90 1f0dA10 LYS 3 HB3 0.07 -0.06 0.26 -0.04 1.79 2.01 1f0dA10 LYS 3 HG2 0.02 -0.04 0.04 -0.04 1.46 1.44 1f0dA10 LYS 3 HG3 -0.03 0.03 -0.11 -0.04 1.46 1.31 1f0dA10 LYS 3 HD2 -0.08 0.02 0.03 -0.04 1.69 1.63 1f0dA10 LYS 3 HD3 -0.01 0.02 0.04 -0.04 1.68 1.68 1f0dA10 LYS 3 HE2 -0.03 -0.00 -0.04 -0.04 2.99 2.87 1f0dA10 LYS 3 HE3 -0.03 0.03 -0.01 -0.04 2.99 2.94 1f0dA10 LEU 4 H 0.13 0.17 0.07 -0.55 8.37 8.20 1f0dA10 LEU 4 HA -0.01 0.07 0.32 -0.75 4.35 3.97 1f0dA10 LEU 4 HB2 -0.17 0.07 -0.01 -0.04 1.64 1.49 1f0dA10 LEU 4 HB3 -0.03 0.04 0.12 -0.04 1.64 1.73 1f0dA10 LEU 4 HG 0.15 -0.29 -0.10 -0.04 1.64 1.36 1f0dA10 LEU 4 HD13 -0.51 0.04 -0.11 -0.04 0.93 0.31 1f0dA10 LEU 4 HD23 0.18 0.02 0.05 -0.04 0.89 1.10 1f0dA10 PHE 5 H 0.22 -0.08 -1.19 -0.55 8.34 6.75 1f0dA10 PHE 5 HA 0.05 0.08 0.52 -0.75 4.62 4.51 1f0dA10 PHE 5 HB2 0.20 -0.14 -0.04 -0.04 3.15 3.13 1f0dA10 PHE 5 HB3 0.09 0.10 -0.01 -0.04 3.06 3.20 1f0dA10 PHE 5 HD2 0.10 -0.03 -0.07 -0.04 7.28 7.24 1f0dA10 PHE 5 HE2 -0.02 -0.00 -0.05 -0.04 7.38 7.27 1f0dA10 PHE 5 HZ -0.01 -0.00 -0.04 -0.04 7.32 7.23 1f0dA10 LYS 6 H 0.15 0.80 0.27 -0.55 8.42 9.09 1f0dA10 LYS 6 HA 0.02 0.04 0.45 -0.75 4.32 4.07 1f0dA10 LYS 6 HB2 -0.01 0.02 0.17 -0.04 1.87 2.00 1f0dA10 LYS 6 HB3 -0.04 0.03 0.17 -0.04 1.79 1.91 1f0dA10 LYS 6 HG2 -0.18 -0.03 -0.02 -0.04 1.46 1.18 1f0dA10 LYS 6 HG3 -0.16 -0.01 0.11 -0.04 1.46 1.36 1f0dA10 LYS 6 HD2 -0.12 0.01 0.00 -0.04 1.69 1.54 1f0dA10 LYS 6 HD3 -0.10 -0.01 -0.02 -0.04 1.68 1.51 1f0dA10 LYS 6 HE2 -0.14 -0.02 -0.03 -0.04 2.99 2.76 1f0dA10 LYS 6 HE3 -0.29 -0.00 -0.01 -0.04 2.99 2.65 1f0dA10 LYS 7 H 0.04 0.27 -0.79 -0.55 8.42 7.38 1f0dA10 LYS 7 HA -0.04 0.09 0.62 -0.75 4.32 4.24 1f0dA10 LYS 7 HB2 -0.01 0.03 -0.00 -0.04 1.87 1.85 1f0dA10 LYS 7 HB3 -0.01 0.03 -0.04 -0.04 1.79 1.74 1f0dA10 LYS 7 HG2 -0.02 -0.01 0.05 -0.04 1.46 1.44 1f0dA10 LYS 7 HG3 -0.03 -0.01 -0.09 -0.04 1.46 1.29 1f0dA10 LYS 7 HD2 -0.02 -0.05 -0.05 -0.04 1.69 1.53 1f0dA10 LYS 7 HD3 -0.01 0.01 -0.01 -0.04 1.68 1.63 1f0dA10 LYS 7 HE2 -0.02 -0.01 -0.05 -0.04 2.99 2.87 1f0dA10 LYS 7 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.91 1f0dA10 ILE 8 H 0.07 0.34 -0.18 -0.55 8.25 7.92 1f0dA10 ILE 8 HA 0.03 0.08 0.60 -0.75 4.18 4.14 1f0dA10 ILE 8 HB 0.17 0.16 0.18 -0.04 1.89 2.36 1f0dA10 ILE 8 HG12 0.02 0.32 0.19 -0.04 1.49 1.98 1f0dA10 ILE 8 HG13 0.03 -0.04 0.06 -0.04 1.21 1.22 1f0dA10 ILE 8 HG23 0.09 -0.01 0.09 -0.04 0.93 1.05 1f0dA10 ILE 8 HD13 0.01 -0.02 -0.06 -0.04 0.88 0.77 1f0dA10 GLY 9 H 0.03 0.19 -0.59 -0.55 8.43 7.52 1f0dA10 GLY 9 HA2 0.05 0.17 0.84 -0.51 4.01 4.56 1f0dA10 GLY 9 HA3 0.04 0.08 0.30 -0.51 4.01 3.91 1f0dA10 ILE 10 H 0.01 0.28 -0.31 -0.55 8.25 7.68 1f0dA10 ILE 10 HA -0.03 0.17 0.65 -0.75 4.18 4.22 1f0dA10 ILE 10 HB -0.06 0.18 0.18 -0.04 1.89 2.14 1f0dA10 ILE 10 HG12 0.05 0.00 -0.02 -0.04 1.49 1.48 1f0dA10 ILE 10 HG13 0.12 -0.13 0.14 -0.04 1.21 1.30 1f0dA10 ILE 10 HG23 0.02 -0.03 -0.01 -0.04 0.93 0.87 1f0dA10 ILE 10 HD13 -0.14 0.03 0.04 -0.04 0.88 0.76 1f0dA10 GLY 11 H 0.04 0.20 -0.09 -0.55 8.43 8.03 1f0dA10 GLY 11 HA2 0.02 0.07 0.37 -0.51 4.01 3.96 1f0dA10 GLY 11 HA3 0.02 0.11 0.28 -0.51 4.01 3.91 1f0dA10 LYS 12 H 0.10 0.12 -0.70 -0.55 8.42 7.39 1f0dA10 LYS 12 HA 0.25 0.11 0.48 -0.75 4.32 4.41 1f0dA10 LYS 12 HB2 0.12 0.02 0.05 -0.04 1.87 2.02 1f0dA10 LYS 12 HB3 0.13 0.00 0.01 -0.04 1.79 1.88 1f0dA10 LYS 12 HG2 0.09 -0.18 -0.14 -0.04 1.46 1.19 1f0dA10 LYS 12 HG3 0.15 0.14 -0.11 -0.04 1.46 1.60 1f0dA10 LYS 12 HD2 0.06 0.01 0.07 -0.04 1.69 1.80 1f0dA10 LYS 12 HD3 0.10 -0.03 -0.03 -0.04 1.68 1.69 1f0dA10 LYS 12 HE2 0.06 -0.02 -0.00 -0.04 2.99 2.99 1f0dA10 LYS 12 HE3 0.06 -0.02 0.01 -0.04 2.99 3.00 1f0dA10 PHE 13 H 0.24 0.56 -0.52 -0.55 8.34 8.06 1f0dA10 PHE 13 HA 0.02 0.09 0.55 -0.75 4.62 4.53 1f0dA10 PHE 13 HB2 0.02 -0.04 0.35 -0.04 3.15 3.44 1f0dA10 PHE 13 HB3 0.01 -0.02 0.20 -0.04 3.06 3.21 1f0dA10 PHE 13 HD2 0.02 0.01 0.02 -0.04 7.28 7.28 1f0dA10 PHE 13 HE2 0.02 -0.00 0.01 -0.04 7.38 7.36 1f0dA10 PHE 13 HZ 0.02 -0.01 0.01 -0.04 7.32 7.29 1f0dA10 LEU 14 H 0.14 0.42 0.02 -0.55 8.37 8.40 1f0dA10 LEU 14 HA -0.04 0.06 0.45 -0.75 4.35 4.06 1f0dA10 LEU 14 HB2 0.04 0.01 0.13 -0.04 1.64 1.78 1f0dA10 LEU 14 HB3 -0.04 0.08 -0.01 -0.04 1.64 1.63 1f0dA10 LEU 14 HG -0.02 0.01 0.07 -0.04 1.64 1.65 1f0dA10 LEU 14 HD13 0.01 -0.01 0.02 -0.04 0.93 0.91 1f0dA10 LEU 14 HD23 0.00 0.00 0.01 -0.04 0.89 0.86 1f0dA10 HIS 15 H 0.09 0.10 -0.98 -0.55 8.41 7.08 1f0dA10 HIS 15 HA -0.06 0.06 0.38 -0.75 4.63 4.26 1f0dA10 HIS 15 HB2 -0.00 -0.07 0.12 -0.04 3.26 3.28 1f0dA10 HIS 15 HB3 -0.05 0.07 -0.02 -0.04 3.20 3.17 1f0dA10 HIS 15 HD2 0.00 -0.05 -0.04 -0.04 6.97 6.84 1f0dA10 HIS 15 HE1 -0.02 0.00 -0.00 -0.04 7.75 7.68 1f0dA10 SER 16 H -0.05 0.43 -0.45 -0.55 8.46 7.85 1f0dA10 SER 16 HA -0.31 0.06 0.46 -0.75 4.49 3.94 1f0dA10 SER 16 HB2 -0.16 -0.00 0.15 -0.04 3.95 3.90 1f0dA10 SER 16 HB3 -0.25 0.33 0.24 -0.04 3.93 4.21 1f0dA10 ALA 17 H -0.13 0.24 -0.32 -0.55 8.40 7.64 1f0dA10 ALA 17 HA -0.05 0.01 0.43 -0.75 4.34 3.97 1f0dA10 ALA 17 HB3 -0.04 0.02 0.10 -0.04 1.41 1.45 1f0dA10 LYS 18 H -0.09 0.22 -0.72 -0.55 8.42 7.27 1f0dA10 LYS 18 HA -0.02 0.07 0.47 -0.75 4.32 4.09 1f0dA10 LYS 18 HB2 0.09 0.32 0.18 -0.04 1.87 2.42 1f0dA10 LYS 18 HB3 0.05 -0.05 0.05 -0.04 1.79 1.79 1f0dA10 LYS 18 HG2 -0.00 -0.02 -0.02 -0.04 1.46 1.37 1f0dA10 LYS 18 HG3 0.01 0.16 0.02 -0.04 1.46 1.60 1f0dA10 LYS 18 HD2 -0.10 -0.05 -0.04 -0.04 1.69 1.46 1f0dA10 LYS 18 HD3 0.16 0.00 0.01 -0.04 1.68 1.82 1f0dA10 LYS 18 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.89 1f0dA10 LYS 18 HE3 0.00 -0.04 -0.01 -0.04 2.99 2.91 1f0dA10 LYS 19 H -0.33 0.25 -0.38 -0.55 8.42 7.41 1f0dA10 LYS 19 HA -0.12 0.05 0.53 -0.75 4.32 4.02 1f0dA10 LYS 19 HB2 -1.21 0.15 0.13 -0.04 1.87 0.90 1f0dA10 LYS 19 HB3 -0.34 -0.08 0.08 -0.04 1.79 1.41 1f0dA10 LYS 19 HG2 -0.21 -0.01 -0.03 -0.04 1.46 1.17 1f0dA10 LYS 19 HG3 -0.34 -0.03 0.08 -0.04 1.46 1.13 1f0dA10 LYS 19 HD2 -0.15 -0.04 0.02 -0.04 1.69 1.47 1f0dA10 LYS 19 HD3 -0.12 0.00 0.01 -0.04 1.68 1.54 1f0dA10 LYS 19 HE2 -0.13 -0.04 -0.02 -0.04 2.99 2.76 1f0dA10 LYS 19 HE3 -0.21 0.05 -0.04 -0.04 2.99 2.75 1f0dA10 PHE 20 H -0.25 0.11 -0.50 -0.55 8.34 7.16 1f0dA10 PHE 20 HA -0.01 0.18 0.65 -0.75 4.62 4.68 1f0dA10 PHE 20 HB2 -0.02 0.02 0.08 -0.04 3.15 3.18 1f0dA10 PHE 20 HB3 -0.02 -0.04 0.04 -0.04 3.06 3.00 1f0dA10 PHE 20 HD2 -0.03 0.14 -0.33 -0.04 7.28 7.03 1f0dA10 PHE 20 HE2 -0.03 -0.03 -0.06 -0.04 7.38 7.22 1f0dA10 PHE 20 HZ -0.02 -0.04 -0.03 -0.04 7.32 7.19