============================================================================= 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 -11.330 8.638 5.766 -99.200 -91.000 PHE 21 1.000 6.819 -2.268 5.836 -99.200 -91.000 TRP 24 1.040 6.059 3.172 6.795 -99.200 -91.000 TRP6 24 1.020 4.069 1.927 6.747 -99.200 -91.000 TRP 26 1.040 15.576 -4.261 7.158 -99.200 -91.000 TRP6 26 1.020 17.123 -5.986 6.778 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ytrA6 LYS 1 HA 0.05 -0.05 0.21 -0.75 4.32 3.78 1ytrA6 LYS 1 HB3 -0.06 -0.04 0.06 -0.04 1.79 1.70 1ytrA6 LYS 1 HG3 0.02 -0.00 0.01 -0.04 1.46 1.45 1ytrA6 LYS 1 HD3 0.01 -0.00 -0.18 -0.04 1.68 1.46 1ytrA6 LYS 1 HE3 0.03 -0.00 -0.02 -0.04 2.99 2.96 1ytrA6 LYS 1 HB2 -0.03 -0.00 0.09 -0.04 1.87 1.89 1ytrA6 LYS 1 HG2 0.04 -0.01 0.03 -0.04 1.46 1.48 1ytrA6 LYS 1 HD2 -0.00 -0.01 -0.05 -0.04 1.69 1.59 1ytrA6 LYS 1 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.92 1ytrA6 SER 2 H -0.31 0.32 0.20 -0.55 8.46 8.12 1ytrA6 SER 2 HA -0.23 0.13 0.54 -0.75 4.49 4.18 1ytrA6 SER 2 HB3 -0.03 -0.06 0.04 -0.04 3.93 3.83 1ytrA6 SER 2 HB2 -0.06 -0.03 -0.08 -0.04 3.95 3.74 1ytrA6 SER 3 H -0.01 0.15 0.06 -0.55 8.46 8.11 1ytrA6 SER 3 HA 0.01 0.01 0.41 -0.75 4.49 4.15 1ytrA6 SER 3 HB3 -0.10 0.19 0.31 -0.04 3.93 4.30 1ytrA6 SER 3 HB2 -0.05 -0.05 -0.15 -0.04 3.95 3.67 1ytrA6 ALA 4 H -0.27 0.92 0.22 -0.55 8.40 8.72 1ytrA6 ALA 4 HA 0.03 0.12 0.81 -0.75 4.34 4.54 1ytrA6 ALA 4 HB3 -0.03 -0.00 -0.00 -0.04 1.41 1.33 1ytrA6 TYR 5 H 0.23 0.13 -0.05 -0.55 8.29 8.05 1ytrA6 TYR 5 HA 0.02 0.32 0.83 -0.75 4.56 4.98 1ytrA6 TYR 5 HB3 0.02 0.02 0.09 -0.04 2.98 3.07 1ytrA6 TYR 5 HD2 0.01 0.00 -0.19 -0.04 7.15 6.93 1ytrA6 TYR 5 HE2 0.01 0.10 -0.24 -0.04 6.85 6.68 1ytrA6 TYR 5 HB2 0.01 -0.04 0.10 -0.04 3.06 3.09 1ytrA6 SER 6 H 0.03 0.26 -0.14 -0.55 8.46 8.07 1ytrA6 SER 6 HA 0.07 0.19 0.98 -0.75 4.49 4.97 1ytrA6 SER 6 HB3 0.04 -0.00 -0.04 -0.04 3.93 3.88 1ytrA6 SER 6 HB2 0.03 0.02 -0.13 -0.04 3.95 3.83 1ytrA6 LEU 7 H 0.05 0.11 0.07 -0.55 8.37 8.05 1ytrA6 LEU 7 HA 0.05 0.11 0.35 -0.75 4.35 4.11 1ytrA6 LEU 7 HB3 0.04 -0.03 0.17 -0.04 1.64 1.78 1ytrA6 LEU 7 HG 0.05 0.01 0.05 -0.04 1.64 1.71 1ytrA6 LEU 7 HD13 0.07 0.01 -0.02 -0.04 0.93 0.96 1ytrA6 LEU 7 HD23 0.05 0.01 0.00 -0.04 0.89 0.92 1ytrA6 LEU 7 HB2 0.04 0.03 0.22 -0.04 1.64 1.88 1ytrA6 GLN 8 H 0.03 0.21 0.14 -0.55 8.47 8.30 1ytrA6 GLN 8 HA 0.02 0.23 0.80 -0.75 4.36 4.65 1ytrA6 GLN 8 HB3 0.02 0.00 -0.13 -0.04 2.02 1.86 1ytrA6 GLN 8 HG3 0.01 -0.08 0.08 -0.04 2.39 2.36 1ytrA6 GLN 8 HE21 0.01 -0.10 0.03 -0.04 6.97 6.87 1ytrA6 GLN 8 HE22 0.01 0.05 -0.02 -0.04 7.69 7.69 1ytrA6 GLN 8 HB2 0.03 0.02 -0.09 -0.04 2.15 2.07 1ytrA6 GLN 8 HG2 0.01 -0.10 -0.08 -0.04 2.40 2.19 1ytrA6 MET 9 H 0.01 -0.11 0.09 -0.55 8.47 7.92 1ytrA6 MET 9 HA 0.01 0.23 0.75 -0.75 4.52 4.76 1ytrA6 MET 9 HB3 0.01 0.09 -0.16 -0.04 2.03 1.93 1ytrA6 MET 9 HG3 0.01 -0.01 0.02 -0.04 2.56 2.53 1ytrA6 MET 9 HE3 0.01 0.00 -0.16 -0.04 2.10 1.92 1ytrA6 MET 9 HB2 0.01 0.05 -0.02 -0.04 2.15 2.15 1ytrA6 MET 9 HG2 0.01 -0.10 0.03 -0.04 2.63 2.52 1ytrA6 GLY 10 H 0.01 -0.02 0.13 -0.55 8.43 8.00 1ytrA6 GLY 10 HA2 0.00 0.16 0.41 -0.51 4.01 4.07 1ytrA6 GLY 10 HA3 0.00 -0.09 0.42 -0.51 4.01 3.84 1ytrA6 ALA 11 H -0.00 -0.06 -0.02 -0.55 8.40 7.77 1ytrA6 ALA 11 HA 0.00 0.12 0.29 -0.75 4.34 4.00 1ytrA6 ALA 11 HB3 -0.00 0.05 -0.02 -0.04 1.41 1.40 1ytrA6 THR 12 H -0.00 0.25 0.09 -0.55 8.28 8.07 1ytrA6 THR 12 HA -0.01 0.11 0.39 -0.75 4.39 4.14 1ytrA6 THR 12 HB -0.01 0.10 0.14 -0.04 4.32 4.51 1ytrA6 THR 12 HG23 -0.01 0.00 0.07 -0.04 1.22 1.25 1ytrA6 ALA 13 H -0.01 -0.00 -0.21 -0.55 8.40 7.63 1ytrA6 ALA 13 HA -0.01 0.09 0.34 -0.75 4.34 4.00 1ytrA6 ALA 13 HB3 -0.01 -0.00 0.04 -0.04 1.41 1.41 1ytrA6 ILE 14 H -0.01 0.53 -0.36 -0.55 8.25 7.86 1ytrA6 ILE 14 HA -0.00 0.00 0.36 -0.75 4.18 3.78 1ytrA6 ILE 14 HB -0.01 0.11 0.12 -0.04 1.89 2.07 1ytrA6 ILE 14 HG13 0.00 -0.16 0.06 -0.04 1.21 1.06 1ytrA6 ILE 14 HG23 -0.01 -0.00 -0.11 -0.04 0.93 0.77 1ytrA6 ILE 14 HD13 0.00 -0.00 -0.03 -0.04 0.88 0.81 1ytrA6 ILE 14 HG12 0.01 -0.02 -0.01 -0.04 1.49 1.43 1ytrA6 LYS 15 H -0.02 0.39 -0.01 -0.55 8.42 8.24 1ytrA6 LYS 15 HA -0.03 0.01 0.38 -0.75 4.32 3.92 1ytrA6 LYS 15 HB3 -0.02 -0.03 0.18 -0.04 1.79 1.89 1ytrA6 LYS 15 HG3 -0.02 0.02 0.02 -0.04 1.46 1.44 1ytrA6 LYS 15 HD3 -0.02 -0.02 -0.21 -0.04 1.68 1.38 1ytrA6 LYS 15 HE3 -0.02 0.01 -0.07 -0.04 2.99 2.87 1ytrA6 LYS 15 HB2 -0.02 -0.01 0.10 -0.04 1.87 1.89 1ytrA6 LYS 15 HG2 -0.02 -0.07 0.00 -0.04 1.46 1.33 1ytrA6 LYS 15 HD2 -0.03 0.01 -0.65 -0.04 1.69 0.98 1ytrA6 LYS 15 HE2 -0.02 -0.03 -0.07 -0.04 2.99 2.83 1ytrA6 GLN 16 H -0.02 0.32 -0.32 -0.55 8.47 7.90 1ytrA6 GLN 16 HA -0.03 -0.00 0.40 -0.75 4.36 3.97 1ytrA6 GLN 16 HB3 -0.04 -0.03 0.06 -0.04 2.02 1.97 1ytrA6 GLN 16 HG3 -0.02 -0.03 0.06 -0.04 2.39 2.36 1ytrA6 GLN 16 HE21 -0.02 0.01 0.00 -0.04 6.97 6.92 1ytrA6 GLN 16 HE22 -0.02 0.00 0.00 -0.04 7.69 7.64 1ytrA6 GLN 16 HB2 -0.03 0.18 0.17 -0.04 2.15 2.43 1ytrA6 GLN 16 HG2 -0.02 -0.03 0.01 -0.04 2.40 2.32 1ytrA6 VAL 17 H -0.03 0.47 -0.06 -0.55 8.24 8.07 1ytrA6 VAL 17 HA -0.11 0.01 0.39 -0.75 4.13 3.67 1ytrA6 VAL 17 HB -0.02 -0.03 0.16 -0.04 2.12 2.18 1ytrA6 VAL 17 HG13 -0.00 -0.07 0.01 -0.04 0.97 0.86 1ytrA6 VAL 17 HG23 -0.04 -0.02 0.02 -0.04 0.95 0.88 1ytrA6 LYS 18 H -0.05 0.44 -0.37 -0.55 8.42 7.88 1ytrA6 LYS 18 HA -0.06 -0.00 0.46 -0.75 4.32 3.97 1ytrA6 LYS 18 HB3 -0.06 0.20 0.24 -0.04 1.79 2.14 1ytrA6 LYS 18 HG3 -0.05 -0.05 -0.01 -0.04 1.46 1.32 1ytrA6 LYS 18 HD3 -0.02 -0.06 -0.20 -0.04 1.68 1.36 1ytrA6 LYS 18 HE3 -0.02 -0.06 -0.03 -0.04 2.99 2.84 1ytrA6 LYS 18 HB2 -0.12 -0.07 0.09 -0.04 1.87 1.74 1ytrA6 LYS 18 HG2 -0.03 -0.04 -0.18 -0.04 1.46 1.17 1ytrA6 LYS 18 HD2 -0.03 0.17 0.03 -0.04 1.69 1.82 1ytrA6 LYS 18 HE2 -0.03 -0.06 0.06 -0.04 2.99 2.92 1ytrA6 LYS 19 H -0.05 0.43 -0.13 -0.55 8.42 8.13 1ytrA6 LYS 19 HA -0.02 0.04 0.48 -0.75 4.32 4.06 1ytrA6 LYS 19 HB3 -0.04 0.09 0.24 -0.04 1.79 2.04 1ytrA6 LYS 19 HG3 -0.04 -0.06 0.02 -0.04 1.46 1.34 1ytrA6 LYS 19 HD3 -0.07 -0.07 -0.31 -0.04 1.68 1.19 1ytrA6 LYS 19 HE3 -0.04 -0.06 0.03 -0.04 2.99 2.88 1ytrA6 LYS 19 HB2 -0.03 -0.05 0.13 -0.04 1.87 1.87 1ytrA6 LYS 19 HG2 -0.05 -0.04 0.03 -0.04 1.46 1.37 1ytrA6 LYS 19 HD2 -0.08 0.31 -0.15 -0.04 1.69 1.74 1ytrA6 LYS 19 HE2 -0.04 -0.04 -0.03 -0.04 2.99 2.84 1ytrA6 LEU 20 H -0.11 0.34 -0.62 -0.55 8.37 7.43 1ytrA6 LEU 20 HA -0.18 0.12 0.69 -0.75 4.35 4.23 1ytrA6 LEU 20 HB3 -0.22 0.02 0.11 -0.04 1.64 1.51 1ytrA6 LEU 20 HG -0.72 0.26 -0.05 -0.04 1.64 1.09 1ytrA6 LEU 20 HD13 -1.43 -0.04 -0.07 -0.04 0.93 -0.65 1ytrA6 LEU 20 HD23 -0.34 -0.03 0.03 -0.04 0.89 0.50 1ytrA6 LEU 20 HB2 -0.27 -0.04 0.10 -0.04 1.64 1.39 1ytrA6 PHE 21 H 0.01 0.39 -0.27 -0.55 8.34 7.92 1ytrA6 PHE 21 HA -0.30 0.01 0.53 -0.75 4.62 4.10 1ytrA6 PHE 21 HB3 0.04 0.03 -0.08 -0.04 3.06 3.00 1ytrA6 PHE 21 HD2 0.02 -0.03 -0.10 -0.04 7.28 7.14 1ytrA6 PHE 21 HE2 0.33 -0.01 -0.04 -0.04 7.38 7.62 1ytrA6 PHE 21 HZ 0.27 0.01 -0.03 -0.04 7.32 7.53 1ytrA6 PHE 21 HB2 -0.09 0.18 0.28 -0.04 3.15 3.49 1ytrA6 LYS 22 H 0.01 0.24 -0.49 -0.55 8.42 7.62 1ytrA6 LYS 22 HA 0.06 0.16 0.36 -0.75 4.32 4.15 1ytrA6 LYS 22 HB3 -0.01 0.07 0.10 -0.04 1.79 1.91 1ytrA6 LYS 22 HG3 -0.02 -0.07 -0.03 -0.04 1.46 1.30 1ytrA6 LYS 22 HD3 -0.07 -0.17 -0.08 -0.04 1.68 1.33 1ytrA6 LYS 22 HE3 -0.02 -0.02 -0.16 -0.04 2.99 2.74 1ytrA6 LYS 22 HB2 -0.01 -0.04 0.11 -0.04 1.87 1.89 1ytrA6 LYS 22 HG2 -0.01 0.02 -0.49 -0.04 1.46 0.94 1ytrA6 LYS 22 HD2 -0.05 0.13 0.13 -0.04 1.69 1.86 1ytrA6 LYS 22 HE2 -0.07 -0.01 -0.00 -0.04 2.99 2.87 1ytrA6 LYS 23 H -0.07 0.16 -0.77 -0.55 8.42 7.19 1ytrA6 LYS 23 HA 0.05 0.16 0.77 -0.75 4.32 4.54 1ytrA6 LYS 23 HB3 -0.01 -0.05 -0.01 -0.04 1.79 1.68 1ytrA6 LYS 23 HG3 -0.19 -0.00 0.12 -0.04 1.46 1.35 1ytrA6 LYS 23 HD3 0.09 -0.06 -0.01 -0.04 1.68 1.66 1ytrA6 LYS 23 HE3 -0.23 -0.01 0.01 -0.04 2.99 2.72 1ytrA6 LYS 23 HB2 0.07 -0.04 0.05 -0.04 1.87 1.91 1ytrA6 LYS 23 HG2 -0.17 0.02 0.12 -0.04 1.46 1.39 1ytrA6 LYS 23 HD2 0.38 -0.03 -0.12 -0.04 1.69 1.89 1ytrA6 LYS 23 HE2 -0.14 -0.02 0.05 -0.04 2.99 2.84 1ytrA6 TRP 24 H 0.03 -0.01 -0.05 -0.55 7.97 7.39 1ytrA6 TRP 24 HA -0.14 0.06 0.58 -0.75 4.62 4.37 1ytrA6 TRP 24 HB3 -0.58 -0.05 0.04 -0.04 3.23 2.59 1ytrA6 TRP 24 HD1 -0.11 0.01 -0.20 -0.04 7.22 6.88 1ytrA6 TRP 24 HE1 -0.07 -0.01 -0.02 -0.04 10.20 10.05 1ytrA6 TRP 24 HE3 -1.43 -0.03 -0.01 -0.04 7.59 6.07 1ytrA6 TRP 24 HZ2 -0.03 -0.00 -0.02 -0.04 7.44 7.35 1ytrA6 TRP 24 HZ3 0.14 -0.03 -0.03 -0.04 7.13 7.16 1ytrA6 TRP 24 HH2 0.03 -0.02 -0.02 -0.04 7.19 7.14 1ytrA6 TRP 24 HB2 -0.80 -0.08 0.26 -0.04 3.23 2.58 1ytrA6 GLY 25 H 0.21 0.52 0.10 -0.55 8.43 8.72 1ytrA6 GLY 25 HA2 0.27 0.16 0.41 -0.51 4.01 4.34 1ytrA6 GLY 25 HA3 0.34 -0.12 0.34 -0.51 4.01 4.06 1ytrA6 TRP 26 H 0.66 0.12 0.02 -0.55 7.97 8.22 1ytrA6 TRP 26 HA 0.11 0.21 0.37 -0.75 4.62 4.55 1ytrA6 TRP 26 HB3 0.06 0.02 0.06 -0.04 3.23 3.32 1ytrA6 TRP 26 HD1 0.09 -0.09 -0.11 -0.04 7.22 7.08 1ytrA6 TRP 26 HE1 0.04 0.02 -0.04 -0.04 10.20 10.19 1ytrA6 TRP 26 HE3 0.03 -0.01 0.01 -0.04 7.59 7.58 1ytrA6 TRP 26 HZ2 0.03 0.00 -0.01 -0.04 7.44 7.42 1ytrA6 TRP 26 HZ3 0.02 -0.01 -0.00 -0.04 7.13 7.10 1ytrA6 TRP 26 HH2 0.02 -0.01 -0.01 -0.04 7.19 7.15 1ytrA6 TRP 26 HB2 0.11 -0.01 0.08 -0.04 3.23 3.37