============================================================================= 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 -8.259 10.798 4.322 -99.200 -91.000 TRP6 2 1.020 -7.607 10.282 6.570 -99.200 -91.000 PHE 5 1.000 -9.490 2.044 5.190 -99.200 -91.000 PHE 13 1.000 3.379 -2.091 -3.880 -99.200 -91.000 HIS 15 0.900 7.774 -1.496 5.137 -99.200 -91.000 PHE 20 1.000 15.674 0.932 -5.592 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d9jA17 LYS 1 HA 0.04 -0.08 0.21 -0.75 4.32 3.73 1d9jA17 LYS 1 HB2 0.06 0.01 0.09 -0.04 1.87 1.98 1d9jA17 LYS 1 HB3 -0.00 -0.00 0.13 -0.04 1.79 1.87 1d9jA17 LYS 1 HG2 -0.22 0.00 -0.00 -0.04 1.46 1.20 1d9jA17 LYS 1 HG3 -0.13 -0.03 0.04 -0.04 1.46 1.31 1d9jA17 LYS 1 HD2 -0.01 0.01 0.03 -0.04 1.69 1.68 1d9jA17 LYS 1 HD3 -0.04 0.01 0.01 -0.04 1.68 1.62 1d9jA17 LYS 1 HE2 0.04 -0.02 0.02 -0.04 2.99 2.99 1d9jA17 LYS 1 HE3 0.05 0.00 0.02 -0.04 2.99 3.02 1d9jA17 TRP 2 H -0.05 0.07 0.11 -0.55 7.97 7.56 1d9jA17 TRP 2 HA -0.08 0.21 0.57 -0.75 4.62 4.58 1d9jA17 TRP 2 HB2 -0.02 -0.02 0.20 -0.04 3.23 3.35 1d9jA17 TRP 2 HB3 -0.03 0.23 -0.36 -0.04 3.23 3.02 1d9jA17 TRP 2 HD1 0.01 0.01 0.10 -0.04 7.22 7.29 1d9jA17 TRP 2 HE1 0.02 0.08 -0.04 -0.04 10.20 10.22 1d9jA17 TRP 2 HE3 -0.02 0.14 -0.07 -0.04 7.59 7.60 1d9jA17 TRP 2 HZ2 0.03 0.04 -0.01 -0.04 7.44 7.46 1d9jA17 TRP 2 HZ3 0.02 0.09 0.00 -0.04 7.13 7.20 1d9jA17 TRP 2 HH2 0.03 0.04 -0.00 -0.04 7.19 7.22 1d9jA17 LYS 3 H 0.34 0.25 0.16 -0.55 8.42 8.62 1d9jA17 LYS 3 HA -0.08 0.09 0.37 -0.75 4.32 3.95 1d9jA17 LYS 3 HB2 0.34 0.01 0.12 -0.04 1.87 2.31 1d9jA17 LYS 3 HB3 0.03 0.04 0.04 -0.04 1.79 1.86 1d9jA17 LYS 3 HG2 0.06 0.03 0.08 -0.04 1.46 1.59 1d9jA17 LYS 3 HG3 0.13 -0.01 0.11 -0.04 1.46 1.65 1d9jA17 LYS 3 HD2 0.13 0.04 0.04 -0.04 1.69 1.85 1d9jA17 LYS 3 HD3 0.23 0.00 0.04 -0.04 1.68 1.92 1d9jA17 LYS 3 HE2 0.09 0.03 0.01 -0.04 2.99 3.08 1d9jA17 LYS 3 HE3 0.08 -0.02 0.01 -0.04 2.99 3.03 1d9jA17 LEU 4 H -2.43 0.02 -0.78 -0.55 8.37 4.64 1d9jA17 LEU 4 HA -0.53 0.06 0.32 -0.75 4.35 3.46 1d9jA17 LEU 4 HB2 -2.02 0.05 0.07 -0.04 1.64 -0.30 1d9jA17 LEU 4 HB3 -2.49 -0.07 0.06 -0.04 1.64 -0.90 1d9jA17 LEU 4 HG -0.24 0.02 -0.33 -0.04 1.64 1.05 1d9jA17 LEU 4 HD13 -0.18 -0.01 0.02 -0.04 0.93 0.71 1d9jA17 LEU 4 HD23 -0.22 0.02 -0.01 -0.04 0.89 0.64 1d9jA17 PHE 5 H -0.22 0.54 -0.33 -0.55 8.34 7.77 1d9jA17 PHE 5 HA -0.18 0.03 0.42 -0.75 4.62 4.14 1d9jA17 PHE 5 HB2 -0.18 0.17 0.11 -0.04 3.15 3.21 1d9jA17 PHE 5 HB3 -0.10 0.01 -0.04 -0.04 3.06 2.88 1d9jA17 PHE 5 HD2 -0.14 -0.04 -0.03 -0.04 7.28 7.02 1d9jA17 PHE 5 HE2 -0.05 0.02 -0.00 -0.04 7.38 7.30 1d9jA17 PHE 5 HZ -0.03 0.02 0.00 -0.04 7.32 7.27 1d9jA17 LYS 6 H -0.06 0.75 -0.27 -0.55 8.42 8.29 1d9jA17 LYS 6 HA 0.00 0.04 0.40 -0.75 4.32 4.00 1d9jA17 LYS 6 HB2 0.01 -0.02 0.12 -0.04 1.87 1.93 1d9jA17 LYS 6 HB3 -0.03 0.13 0.22 -0.04 1.79 2.07 1d9jA17 LYS 6 HG2 -0.03 0.04 -0.16 -0.04 1.46 1.27 1d9jA17 LYS 6 HG3 -0.00 -0.05 -0.28 -0.04 1.46 1.09 1d9jA17 LYS 6 HD2 0.01 -0.01 0.00 -0.04 1.69 1.66 1d9jA17 LYS 6 HD3 0.02 -0.03 -0.01 -0.04 1.68 1.61 1d9jA17 LYS 6 HE2 0.02 -0.01 -0.08 -0.04 2.99 2.88 1d9jA17 LYS 6 HE3 0.01 -0.00 -0.06 -0.04 2.99 2.90 1d9jA17 LYS 7 H -0.09 0.56 -0.61 -0.55 8.42 7.73 1d9jA17 LYS 7 HA -0.01 0.06 0.54 -0.75 4.32 4.16 1d9jA17 LYS 7 HB2 -0.05 -0.02 0.11 -0.04 1.87 1.88 1d9jA17 LYS 7 HB3 -0.09 0.28 0.20 -0.04 1.79 2.14 1d9jA17 LYS 7 HG2 -0.00 -0.19 0.16 -0.04 1.46 1.39 1d9jA17 LYS 7 HG3 -0.00 0.02 0.06 -0.04 1.46 1.50 1d9jA17 LYS 7 HD2 -0.03 0.02 -0.01 -0.04 1.69 1.64 1d9jA17 LYS 7 HD3 -0.07 0.04 -0.16 -0.04 1.68 1.45 1d9jA17 LYS 7 HE2 0.01 -0.15 0.01 -0.04 2.99 2.82 1d9jA17 LYS 7 HE3 0.01 0.04 -0.01 -0.04 2.99 2.99 1d9jA17 ILE 8 H -0.12 0.49 -0.13 -0.55 8.25 7.94 1d9jA17 ILE 8 HA -0.09 0.02 0.52 -0.75 4.18 3.88 1d9jA17 ILE 8 HB -0.25 0.26 0.20 -0.04 1.89 2.06 1d9jA17 ILE 8 HG12 -0.43 0.01 0.07 -0.04 1.49 1.10 1d9jA17 ILE 8 HG13 -0.19 -0.02 0.06 -0.04 1.21 1.02 1d9jA17 ILE 8 HG23 -0.19 -0.01 0.03 -0.04 0.93 0.72 1d9jA17 ILE 8 HD13 -0.24 0.00 0.08 -0.04 0.88 0.68 1d9jA17 GLY 9 H -0.03 0.25 -0.51 -0.55 8.43 7.59 1d9jA17 GLY 9 HA2 -0.03 0.18 0.74 -0.51 4.01 4.39 1d9jA17 GLY 9 HA3 0.02 0.03 0.31 -0.51 4.01 3.85 1d9jA17 ILE 10 H 0.06 0.11 -0.57 -0.55 8.25 7.30 1d9jA17 ILE 10 HA 0.42 0.13 0.61 -0.75 4.18 4.59 1d9jA17 ILE 10 HB 0.09 0.13 -0.37 -0.04 1.89 1.70 1d9jA17 ILE 10 HG12 0.01 -0.02 -0.04 -0.04 1.49 1.39 1d9jA17 ILE 10 HG13 -0.01 -0.04 0.10 -0.04 1.21 1.22 1d9jA17 ILE 10 HG23 0.04 -0.03 -0.01 -0.04 0.93 0.89 1d9jA17 ILE 10 HD13 -0.02 0.01 -0.01 -0.04 0.88 0.81 1d9jA17 GLY 11 H 0.06 0.60 0.25 -0.55 8.43 8.80 1d9jA17 GLY 11 HA2 0.08 0.06 0.43 -0.51 4.01 4.07 1d9jA17 GLY 11 HA3 0.06 0.12 0.46 -0.51 4.01 4.14 1d9jA17 LYS 12 H 0.05 0.21 -0.02 -0.55 8.42 8.11 1d9jA17 LYS 12 HA 0.09 0.07 0.36 -0.75 4.32 4.09 1d9jA17 LYS 12 HB2 -0.08 0.01 0.12 -0.04 1.87 1.87 1d9jA17 LYS 12 HB3 -0.07 0.05 0.00 -0.04 1.79 1.73 1d9jA17 LYS 12 HG2 -0.20 -0.01 0.10 -0.04 1.46 1.32 1d9jA17 LYS 12 HG3 -0.27 0.00 0.06 -0.04 1.46 1.21 1d9jA17 LYS 12 HD2 -0.14 0.02 -0.09 -0.04 1.69 1.44 1d9jA17 LYS 12 HD3 -0.15 0.00 -0.04 -0.04 1.68 1.46 1d9jA17 LYS 12 HE2 -0.11 0.00 -0.00 -0.04 2.99 2.84 1d9jA17 LYS 12 HE3 -0.13 -0.01 0.01 -0.04 2.99 2.82 1d9jA17 PHE 13 H 0.22 -0.05 -1.28 -0.55 8.34 6.68 1d9jA17 PHE 13 HA 0.02 0.05 0.46 -0.75 4.62 4.39 1d9jA17 PHE 13 HB2 0.00 -0.17 -0.15 -0.04 3.15 2.79 1d9jA17 PHE 13 HB3 0.02 0.10 0.16 -0.04 3.06 3.30 1d9jA17 PHE 13 HD2 0.01 0.16 0.13 -0.04 7.28 7.53 1d9jA17 PHE 13 HE2 -0.00 -0.01 0.02 -0.04 7.38 7.35 1d9jA17 PHE 13 HZ -0.01 -0.02 0.01 -0.04 7.32 7.26 1d9jA17 LEU 14 H 0.21 1.00 0.19 -0.55 8.37 9.22 1d9jA17 LEU 14 HA 0.05 -0.01 0.42 -0.75 4.35 4.05 1d9jA17 LEU 14 HB2 0.08 0.11 0.15 -0.04 1.64 1.93 1d9jA17 LEU 14 HB3 0.04 0.01 -0.02 -0.04 1.64 1.64 1d9jA17 LEU 14 HG 0.02 0.00 0.00 -0.04 1.64 1.62 1d9jA17 LEU 14 HD13 -0.04 -0.01 -0.01 -0.04 0.93 0.84 1d9jA17 LEU 14 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.82 1d9jA17 HIS 15 H 0.31 0.24 -0.90 -0.55 8.41 7.52 1d9jA17 HIS 15 HA 0.04 0.03 0.33 -0.75 4.63 4.28 1d9jA17 HIS 15 HB2 0.07 0.40 0.11 -0.04 3.26 3.81 1d9jA17 HIS 15 HB3 0.05 -0.03 -0.02 -0.04 3.20 3.15 1d9jA17 HIS 15 HD2 0.02 -0.01 0.01 -0.04 6.97 6.95 1d9jA17 HIS 15 HE1 0.01 -0.04 -0.05 -0.04 7.75 7.62 1d9jA17 SER 16 H 0.22 0.36 -0.23 -0.55 8.46 8.26 1d9jA17 SER 16 HA 0.14 0.08 0.52 -0.75 4.49 4.47 1d9jA17 SER 16 HB2 0.16 0.00 0.11 -0.04 3.95 4.19 1d9jA17 SER 16 HB3 0.17 0.08 0.07 -0.04 3.93 4.21 1d9jA17 ALA 17 H 0.12 0.16 -0.30 -0.55 8.40 7.83 1d9jA17 ALA 17 HA 0.22 0.04 0.47 -0.75 4.34 4.32 1d9jA17 ALA 17 HB3 0.02 0.00 0.12 -0.04 1.41 1.51 1d9jA17 LYS 18 H 0.08 0.29 -0.66 -0.55 8.42 7.57 1d9jA17 LYS 18 HA 0.02 0.07 0.43 -0.75 4.32 4.07 1d9jA17 LYS 18 HB2 -0.04 0.11 0.13 -0.04 1.87 2.03 1d9jA17 LYS 18 HB3 -0.02 0.03 0.01 -0.04 1.79 1.77 1d9jA17 LYS 18 HG2 -0.03 -0.00 0.10 -0.04 1.46 1.49 1d9jA17 LYS 18 HG3 -0.05 -0.05 0.03 -0.04 1.46 1.34 1d9jA17 LYS 18 HD2 -0.11 -0.03 0.01 -0.04 1.69 1.51 1d9jA17 LYS 18 HD3 -0.05 0.01 -0.03 -0.04 1.68 1.57 1d9jA17 LYS 18 HE2 -0.04 0.00 0.01 -0.04 2.99 2.92 1d9jA17 LYS 18 HE3 -0.06 -0.04 -0.00 -0.04 2.99 2.85 1d9jA17 LYS 19 H 0.06 0.27 -0.49 -0.55 8.42 7.71 1d9jA17 LYS 19 HA -0.20 0.03 0.41 -0.75 4.32 3.80 1d9jA17 LYS 19 HB2 -0.14 -0.05 0.09 -0.04 1.87 1.73 1d9jA17 LYS 19 HB3 -0.08 0.24 0.10 -0.04 1.79 2.02 1d9jA17 LYS 19 HG2 -0.49 -0.04 0.00 -0.04 1.46 0.89 1d9jA17 LYS 19 HG3 -1.96 -0.00 -0.22 -0.04 1.46 -0.77 1d9jA17 LYS 19 HD2 -0.32 0.04 0.16 -0.04 1.69 1.54 1d9jA17 LYS 19 HD3 -0.23 -0.04 0.05 -0.04 1.68 1.42 1d9jA17 LYS 19 HE2 -0.71 -0.00 0.08 -0.04 2.99 2.32 1d9jA17 LYS 19 HE3 -0.26 -0.02 0.07 -0.04 2.99 2.74 1d9jA17 PHE 20 H 0.13 0.36 -0.81 -0.55 8.34 7.47 1d9jA17 PHE 20 HA -0.01 0.18 0.67 -0.75 4.62 4.71 1d9jA17 PHE 20 HB2 -0.01 0.09 0.06 -0.04 3.15 3.25 1d9jA17 PHE 20 HB3 -0.01 -0.04 0.04 -0.04 3.06 3.00 1d9jA17 PHE 20 HD2 -0.00 0.02 -0.04 -0.04 7.28 7.21 1d9jA17 PHE 20 HE2 0.00 0.00 -0.03 -0.04 7.38 7.31 1d9jA17 PHE 20 HZ 0.00 -0.03 -0.04 -0.04 7.32 7.21