============================================================================= 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. TYR 5 0.840 -5.368 1.712 6.856 -99.200 -91.000 PHE 21 1.000 5.899 -1.938 5.000 -99.200 -91.000 TRP 24 1.040 6.601 3.540 4.860 -99.200 -91.000 TRP6 24 1.020 4.651 2.604 5.771 -99.200 -91.000 TRP 26 1.040 12.951 4.006 12.800 -99.200 -91.000 TRP6 26 1.020 14.959 4.514 13.905 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ytrA7 LYS 1 HA 0.01 -0.08 0.24 -0.75 4.32 3.73 1ytrA7 LYS 1 HB3 0.01 -0.01 0.05 -0.04 1.79 1.79 1ytrA7 LYS 1 HG3 0.01 -0.01 0.01 -0.04 1.46 1.42 1ytrA7 LYS 1 HD3 0.01 -0.00 0.04 -0.04 1.68 1.68 1ytrA7 LYS 1 HE3 0.01 -0.00 0.05 -0.04 2.99 3.00 1ytrA7 LYS 1 HB2 0.01 -0.01 -0.05 -0.04 1.87 1.78 1ytrA7 LYS 1 HG2 0.01 -0.00 0.12 -0.04 1.46 1.55 1ytrA7 LYS 1 HD2 0.01 -0.00 0.02 -0.04 1.69 1.67 1ytrA7 LYS 1 HE2 0.01 -0.00 0.04 -0.04 2.99 2.99 1ytrA7 SER 2 H 0.01 0.26 0.15 -0.55 8.46 8.33 1ytrA7 SER 2 HA 0.02 0.06 0.41 -0.75 4.49 4.23 1ytrA7 SER 2 HB3 0.02 -0.04 -0.10 -0.04 3.93 3.77 1ytrA7 SER 2 HB2 0.02 0.26 -0.16 -0.04 3.95 4.02 1ytrA7 SER 3 H 0.03 0.17 -0.01 -0.55 8.46 8.10 1ytrA7 SER 3 HA 0.02 0.11 0.60 -0.75 4.49 4.46 1ytrA7 SER 3 HB3 0.03 0.01 0.08 -0.04 3.93 4.01 1ytrA7 SER 3 HB2 0.02 -0.06 -0.14 -0.04 3.95 3.73 1ytrA7 ALA 4 H 0.04 0.19 0.09 -0.55 8.40 8.18 1ytrA7 ALA 4 HA 0.11 0.21 0.91 -0.75 4.34 4.82 1ytrA7 ALA 4 HB3 0.16 0.06 0.13 -0.04 1.41 1.72 1ytrA7 TYR 5 H 0.44 0.14 0.16 -0.55 8.29 8.47 1ytrA7 TYR 5 HA 0.05 0.10 0.36 -0.75 4.56 4.31 1ytrA7 TYR 5 HB3 0.05 -0.00 0.15 -0.04 2.98 3.14 1ytrA7 TYR 5 HD2 0.07 -0.05 0.01 -0.04 7.15 7.14 1ytrA7 TYR 5 HE2 0.06 0.01 -0.07 -0.04 6.85 6.81 1ytrA7 TYR 5 HB2 0.08 0.04 0.11 -0.04 3.06 3.24 1ytrA7 SER 6 H -0.11 0.07 -0.53 -0.55 8.46 7.34 1ytrA7 SER 6 HA -0.28 0.20 0.67 -0.75 4.49 4.32 1ytrA7 SER 6 HB3 -0.36 -0.07 -0.10 -0.04 3.93 3.36 1ytrA7 SER 6 HB2 -0.90 -0.03 -0.15 -0.04 3.95 2.83 1ytrA7 LEU 7 H -0.12 0.03 0.10 -0.55 8.37 7.83 1ytrA7 LEU 7 HA -0.03 0.19 0.79 -0.75 4.35 4.54 1ytrA7 LEU 7 HB3 -0.02 0.08 -0.06 -0.04 1.64 1.60 1ytrA7 LEU 7 HG -0.06 -0.11 0.08 -0.04 1.64 1.50 1ytrA7 LEU 7 HD13 -0.03 0.01 -0.02 -0.04 0.93 0.84 1ytrA7 LEU 7 HD23 -0.02 0.04 -0.12 -0.04 0.89 0.75 1ytrA7 LEU 7 HB2 -0.02 0.01 -0.02 -0.04 1.64 1.57 1ytrA7 GLN 8 H -0.06 0.16 0.19 -0.55 8.47 8.22 1ytrA7 GLN 8 HA -0.03 0.20 0.90 -0.75 4.36 4.68 1ytrA7 GLN 8 HB3 -0.02 -0.05 -0.07 -0.04 2.02 1.83 1ytrA7 GLN 8 HG3 -0.02 0.14 -0.18 -0.04 2.39 2.30 1ytrA7 GLN 8 HE21 -0.01 0.05 -0.06 -0.04 6.97 6.91 1ytrA7 GLN 8 HE22 -0.01 0.02 -0.02 -0.04 7.69 7.63 1ytrA7 GLN 8 HB2 -0.03 0.02 0.00 -0.04 2.15 2.10 1ytrA7 GLN 8 HG2 -0.01 -0.04 0.10 -0.04 2.40 2.41 1ytrA7 MET 9 H -0.02 0.05 0.16 -0.55 8.47 8.11 1ytrA7 MET 9 HA -0.04 0.23 0.93 -0.75 4.52 4.88 1ytrA7 MET 9 HB3 -0.03 0.05 -0.12 -0.04 2.03 1.89 1ytrA7 MET 9 HG3 -0.00 0.09 -0.06 -0.04 2.56 2.55 1ytrA7 MET 9 HE3 -0.00 0.01 0.04 -0.04 2.10 2.11 1ytrA7 MET 9 HB2 -0.01 0.05 -0.08 -0.04 2.15 2.07 1ytrA7 MET 9 HG2 -0.01 -0.09 0.06 -0.04 2.63 2.55 1ytrA7 GLY 10 H -0.01 -0.01 0.14 -0.55 8.43 8.00 1ytrA7 GLY 10 HA2 -0.01 0.10 0.39 -0.51 4.01 3.98 1ytrA7 GLY 10 HA3 -0.01 -0.05 0.36 -0.51 4.01 3.80 1ytrA7 ALA 11 H -0.02 -0.16 0.26 -0.55 8.40 7.94 1ytrA7 ALA 11 HA -0.01 0.18 0.64 -0.75 4.34 4.40 1ytrA7 ALA 11 HB3 -0.01 0.03 0.01 -0.04 1.41 1.40 1ytrA7 THR 12 H -0.01 0.13 0.21 -0.55 8.28 8.05 1ytrA7 THR 12 HA -0.02 0.14 0.49 -0.75 4.39 4.24 1ytrA7 THR 12 HB -0.02 0.08 0.06 -0.04 4.32 4.40 1ytrA7 THR 12 HG23 -0.01 0.03 0.08 -0.04 1.22 1.27 1ytrA7 ALA 13 H -0.02 -0.00 -0.09 -0.55 8.40 7.74 1ytrA7 ALA 13 HA -0.03 0.05 0.33 -0.75 4.34 3.94 1ytrA7 ALA 13 HB3 -0.03 0.05 -0.06 -0.04 1.41 1.32 1ytrA7 ILE 14 H -0.03 0.26 -0.41 -0.55 8.25 7.52 1ytrA7 ILE 14 HA -0.03 -0.00 0.35 -0.75 4.18 3.74 1ytrA7 ILE 14 HB -0.02 0.28 0.15 -0.04 1.89 2.26 1ytrA7 ILE 14 HG13 -0.02 0.02 0.03 -0.04 1.21 1.20 1ytrA7 ILE 14 HG23 -0.03 -0.01 -0.09 -0.04 0.93 0.75 1ytrA7 ILE 14 HD13 -0.01 0.04 -0.01 -0.04 0.88 0.86 1ytrA7 ILE 14 HG12 -0.01 -0.04 0.01 -0.04 1.49 1.40 1ytrA7 LYS 15 H -0.03 0.39 -0.15 -0.55 8.42 8.07 1ytrA7 LYS 15 HA -0.04 -0.01 0.40 -0.75 4.32 3.92 1ytrA7 LYS 15 HB3 -0.03 0.17 0.19 -0.04 1.79 2.08 1ytrA7 LYS 15 HG3 -0.02 -0.01 0.02 -0.04 1.46 1.40 1ytrA7 LYS 15 HD3 -0.03 -0.07 -0.39 -0.04 1.68 1.15 1ytrA7 LYS 15 HE3 -0.02 -0.00 -0.02 -0.04 2.99 2.90 1ytrA7 LYS 15 HB2 -0.03 -0.04 0.17 -0.04 1.87 1.93 1ytrA7 LYS 15 HG2 -0.03 -0.03 0.07 -0.04 1.46 1.42 1ytrA7 LYS 15 HD2 -0.03 0.02 -0.23 -0.04 1.69 1.42 1ytrA7 LYS 15 HE2 -0.02 0.01 -0.05 -0.04 2.99 2.89 1ytrA7 GLN 16 H -0.03 0.38 -0.14 -0.55 8.47 8.13 1ytrA7 GLN 16 HA -0.04 -0.02 0.40 -0.75 4.36 3.95 1ytrA7 GLN 16 HB3 -0.04 -0.04 0.05 -0.04 2.02 1.95 1ytrA7 GLN 16 HG3 -0.03 0.00 0.06 -0.04 2.39 2.38 1ytrA7 GLN 16 HE21 -0.02 0.01 -0.05 -0.04 6.97 6.87 1ytrA7 GLN 16 HE22 -0.02 -0.03 -0.03 -0.04 7.69 7.56 1ytrA7 GLN 16 HB2 -0.04 0.17 0.17 -0.04 2.15 2.40 1ytrA7 GLN 16 HG2 -0.03 -0.02 0.03 -0.04 2.40 2.35 1ytrA7 VAL 17 H -0.05 0.46 -0.16 -0.55 8.24 7.95 1ytrA7 VAL 17 HA -0.10 0.00 0.38 -0.75 4.13 3.66 1ytrA7 VAL 17 HB -0.03 0.23 0.19 -0.04 2.12 2.47 1ytrA7 VAL 17 HG13 0.07 -0.02 -0.03 -0.04 0.97 0.95 1ytrA7 VAL 17 HG23 -0.04 -0.04 0.04 -0.04 0.95 0.87 1ytrA7 LYS 18 H -0.05 0.48 -0.25 -0.55 8.42 8.05 1ytrA7 LYS 18 HA -0.02 0.02 0.49 -0.75 4.32 4.06 1ytrA7 LYS 18 HB3 -0.06 0.20 0.25 -0.04 1.79 2.15 1ytrA7 LYS 18 HG3 -0.04 -0.04 -0.00 -0.04 1.46 1.33 1ytrA7 LYS 18 HD3 -0.02 -0.07 -0.19 -0.04 1.68 1.35 1ytrA7 LYS 18 HE3 -0.03 -0.05 -0.02 -0.04 2.99 2.85 1ytrA7 LYS 18 HB2 -0.10 -0.05 0.11 -0.04 1.87 1.79 1ytrA7 LYS 18 HG2 -0.02 -0.07 -0.17 -0.04 1.46 1.15 1ytrA7 LYS 18 HD2 -0.03 0.18 0.03 -0.04 1.69 1.83 1ytrA7 LYS 18 HE2 -0.04 -0.04 0.05 -0.04 2.99 2.93 1ytrA7 LYS 19 H -0.05 0.41 -0.14 -0.55 8.42 8.09 1ytrA7 LYS 19 HA -0.03 0.02 0.47 -0.75 4.32 4.03 1ytrA7 LYS 19 HB3 -0.04 0.09 0.25 -0.04 1.79 2.04 1ytrA7 LYS 19 HG3 -0.03 -0.07 0.02 -0.04 1.46 1.34 1ytrA7 LYS 19 HD3 -0.06 -0.06 -0.31 -0.04 1.68 1.20 1ytrA7 LYS 19 HE3 -0.04 -0.07 0.03 -0.04 2.99 2.87 1ytrA7 LYS 19 HB2 -0.03 -0.06 0.13 -0.04 1.87 1.86 1ytrA7 LYS 19 HG2 -0.04 -0.04 0.05 -0.04 1.46 1.39 1ytrA7 LYS 19 HD2 -0.08 0.32 -0.20 -0.04 1.69 1.69 1ytrA7 LYS 19 HE2 -0.04 -0.05 -0.03 -0.04 2.99 2.84 1ytrA7 LEU 20 H -0.13 0.36 -0.60 -0.55 8.37 7.46 1ytrA7 LEU 20 HA -0.20 0.12 0.76 -0.75 4.35 4.27 1ytrA7 LEU 20 HB3 -0.22 0.02 0.08 -0.04 1.64 1.48 1ytrA7 LEU 20 HG -0.74 0.28 -0.06 -0.04 1.64 1.07 1ytrA7 LEU 20 HD13 -1.77 -0.03 -0.08 -0.04 0.93 -0.99 1ytrA7 LEU 20 HD23 -0.30 -0.04 0.03 -0.04 0.89 0.54 1ytrA7 LEU 20 HB2 -0.26 -0.05 0.09 -0.04 1.64 1.38 1ytrA7 PHE 21 H -0.05 0.30 -0.19 -0.55 8.34 7.85 1ytrA7 PHE 21 HA -0.43 0.09 0.70 -0.75 4.62 4.22 1ytrA7 PHE 21 HB3 -0.05 0.00 0.03 -0.04 3.06 3.00 1ytrA7 PHE 21 HD2 -0.10 0.10 -0.03 -0.04 7.28 7.22 1ytrA7 PHE 21 HE2 0.13 -0.00 -0.02 -0.04 7.38 7.45 1ytrA7 PHE 21 HZ 0.30 -0.02 -0.01 -0.04 7.32 7.54 1ytrA7 PHE 21 HB2 -0.18 0.04 0.30 -0.04 3.15 3.27 1ytrA7 LYS 22 H -0.01 0.27 -0.21 -0.55 8.42 7.92 1ytrA7 LYS 22 HA 0.07 0.08 0.44 -0.75 4.32 4.15 1ytrA7 LYS 22 HB3 0.02 -0.02 0.11 -0.04 1.79 1.86 1ytrA7 LYS 22 HG3 -0.03 -0.07 0.02 -0.04 1.46 1.35 1ytrA7 LYS 22 HD3 0.00 -0.02 -0.61 -0.04 1.68 1.01 1ytrA7 LYS 22 HE3 -0.02 -0.07 0.10 -0.04 2.99 2.95 1ytrA7 LYS 22 HB2 0.01 -0.04 0.11 -0.04 1.87 1.91 1ytrA7 LYS 22 HG2 -0.01 -0.10 0.08 -0.04 1.46 1.39 1ytrA7 LYS 22 HD2 -0.05 -0.22 -0.23 -0.04 1.69 1.15 1ytrA7 LYS 22 HE2 -0.01 -0.12 -0.04 -0.04 2.99 2.78 1ytrA7 LYS 23 H -0.01 0.10 -0.87 -0.55 8.42 7.08 1ytrA7 LYS 23 HA 0.07 0.18 0.84 -0.75 4.32 4.65 1ytrA7 LYS 23 HB3 0.03 -0.02 -0.07 -0.04 1.79 1.69 1ytrA7 LYS 23 HG3 0.00 0.30 -0.11 -0.04 1.46 1.61 1ytrA7 LYS 23 HD3 0.16 -0.06 -0.00 -0.04 1.68 1.74 1ytrA7 LYS 23 HE3 0.03 -0.00 0.01 -0.04 2.99 2.98 1ytrA7 LYS 23 HB2 0.09 -0.06 0.12 -0.04 1.87 1.99 1ytrA7 LYS 23 HG2 -0.04 -0.01 -0.01 -0.04 1.46 1.35 1ytrA7 LYS 23 HD2 0.13 0.01 0.01 -0.04 1.69 1.80 1ytrA7 LYS 23 HE2 0.06 -0.05 0.01 -0.04 2.99 2.96 1ytrA7 TRP 24 H 0.20 0.47 -0.27 -0.55 7.97 7.83 1ytrA7 TRP 24 HA -0.08 0.08 0.84 -0.75 4.62 4.71 1ytrA7 TRP 24 HB3 -0.23 0.00 0.08 -0.04 3.23 3.04 1ytrA7 TRP 24 HD1 -0.09 0.04 -0.38 -0.04 7.22 6.74 1ytrA7 TRP 24 HE1 -0.08 -0.05 -0.01 -0.04 10.20 10.02 1ytrA7 TRP 24 HE3 -1.31 0.03 0.00 -0.04 7.59 6.27 1ytrA7 TRP 24 HZ2 -0.06 -0.03 -0.01 -0.04 7.44 7.30 1ytrA7 TRP 24 HZ3 -0.26 -0.03 -0.02 -0.04 7.13 6.78 1ytrA7 TRP 24 HH2 -0.04 -0.04 -0.01 -0.04 7.19 7.06 1ytrA7 TRP 24 HB2 -0.28 0.04 0.25 -0.04 3.23 3.20 1ytrA7 GLY 25 H 0.03 0.03 0.03 -0.55 8.43 7.97 1ytrA7 GLY 25 HA2 0.04 0.26 0.82 -0.51 4.01 4.61 1ytrA7 GLY 25 HA3 -0.15 -0.08 0.34 -0.51 4.01 3.61 1ytrA7 TRP 26 H -0.24 0.12 0.06 -0.55 7.97 7.35 1ytrA7 TRP 26 HA 0.03 0.18 0.37 -0.75 4.62 4.45 1ytrA7 TRP 26 HB3 0.01 0.03 0.06 -0.04 3.23 3.28 1ytrA7 TRP 26 HD1 -0.07 -0.02 0.03 -0.04 7.22 7.12 1ytrA7 TRP 26 HE1 -0.06 0.02 0.02 -0.04 10.20 10.14 1ytrA7 TRP 26 HE3 -0.00 0.01 0.02 -0.04 7.59 7.58 1ytrA7 TRP 26 HZ2 -0.02 0.01 0.01 -0.04 7.44 7.40 1ytrA7 TRP 26 HZ3 -0.00 0.00 0.01 -0.04 7.13 7.10 1ytrA7 TRP 26 HH2 -0.01 0.00 0.01 -0.04 7.19 7.15 1ytrA7 TRP 26 HB2 -0.00 0.03 0.08 -0.04 3.23 3.29