============================================================================= 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 -8.955 8.697 -0.119 -99.200 -91.000 PHE 21 1.000 6.547 -1.558 4.866 -99.200 -91.000 TRP 24 1.040 5.632 4.113 5.079 -99.200 -91.000 TRP6 24 1.020 3.631 2.930 4.742 -99.200 -91.000 TRP 26 1.040 12.240 -3.552 9.502 -99.200 -91.000 TRP6 26 1.020 11.993 -5.720 10.368 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ytrA11 LYS 1 HA -0.02 -0.02 0.17 -0.75 4.32 3.70 1ytrA11 LYS 1 HB3 0.01 -0.01 0.07 -0.04 1.79 1.81 1ytrA11 LYS 1 HG3 0.01 -0.01 0.10 -0.04 1.46 1.52 1ytrA11 LYS 1 HD3 0.02 -0.01 0.01 -0.04 1.68 1.66 1ytrA11 LYS 1 HE3 0.01 0.01 0.02 -0.04 2.99 2.98 1ytrA11 LYS 1 HB2 -0.01 0.01 0.08 -0.04 1.87 1.91 1ytrA11 LYS 1 HG2 0.03 -0.02 0.01 -0.04 1.46 1.44 1ytrA11 LYS 1 HD2 0.01 0.00 0.03 -0.04 1.69 1.69 1ytrA11 LYS 1 HE2 0.01 -0.00 0.02 -0.04 2.99 2.98 1ytrA11 SER 2 H 0.13 0.09 0.12 -0.55 8.46 8.25 1ytrA11 SER 2 HA 0.05 0.23 0.85 -0.75 4.49 4.87 1ytrA11 SER 2 HB3 0.24 -0.15 -0.01 -0.04 3.93 3.97 1ytrA11 SER 2 HB2 0.15 0.06 0.05 -0.04 3.95 4.18 1ytrA11 SER 3 H 0.05 0.18 0.05 -0.55 8.46 8.19 1ytrA11 SER 3 HA 0.02 0.24 0.94 -0.75 4.49 4.94 1ytrA11 SER 3 HB3 0.03 -0.01 0.23 -0.04 3.93 4.14 1ytrA11 SER 3 HB2 0.02 0.02 0.02 -0.04 3.95 3.97 1ytrA11 ALA 4 H 0.13 0.21 -0.25 -0.55 8.40 7.94 1ytrA11 ALA 4 HA 0.11 0.11 0.36 -0.75 4.34 4.17 1ytrA11 ALA 4 HB3 0.08 -0.03 -0.14 -0.04 1.41 1.27 1ytrA11 TYR 5 H 0.28 0.03 -0.01 -0.55 8.29 8.05 1ytrA11 TYR 5 HA 0.02 -0.06 0.36 -0.75 4.56 4.13 1ytrA11 TYR 5 HB3 0.02 0.05 0.18 -0.04 2.98 3.19 1ytrA11 TYR 5 HD2 0.02 -0.06 0.01 -0.04 7.15 7.08 1ytrA11 TYR 5 HE2 0.01 -0.01 0.03 -0.04 6.85 6.84 1ytrA11 TYR 5 HB2 0.03 -0.04 -0.36 -0.04 3.06 2.65 1ytrA11 SER 6 H 0.01 -0.03 -0.04 -0.55 8.46 7.85 1ytrA11 SER 6 HA 0.01 -0.03 0.30 -0.75 4.49 4.01 1ytrA11 SER 6 HB3 0.01 -0.09 0.00 -0.04 3.93 3.82 1ytrA11 SER 6 HB2 0.04 0.22 -0.14 -0.04 3.95 4.03 1ytrA11 LEU 7 H 0.03 -0.03 0.11 -0.55 8.37 7.94 1ytrA11 LEU 7 HA 0.07 0.28 0.75 -0.75 4.35 4.70 1ytrA11 LEU 7 HB3 0.06 0.13 -0.11 -0.04 1.64 1.68 1ytrA11 LEU 7 HG 0.03 -0.16 0.11 -0.04 1.64 1.57 1ytrA11 LEU 7 HD13 0.02 0.01 -0.04 -0.04 0.93 0.88 1ytrA11 LEU 7 HD23 0.03 0.00 -0.13 -0.04 0.89 0.75 1ytrA11 LEU 7 HB2 0.05 0.00 -0.02 -0.04 1.64 1.63 1ytrA11 GLN 8 H 0.02 0.13 0.20 -0.55 8.47 8.27 1ytrA11 GLN 8 HA 0.02 0.14 0.98 -0.75 4.36 4.74 1ytrA11 GLN 8 HB3 0.01 0.05 -0.02 -0.04 2.02 2.02 1ytrA11 GLN 8 HG3 0.01 0.05 -0.04 -0.04 2.39 2.36 1ytrA11 GLN 8 HE21 0.00 0.01 -0.04 -0.04 6.97 6.90 1ytrA11 GLN 8 HE22 0.00 0.03 -0.05 -0.04 7.69 7.64 1ytrA11 GLN 8 HB2 0.02 0.01 -0.05 -0.04 2.15 2.08 1ytrA11 GLN 8 HG2 0.01 -0.10 0.05 -0.04 2.40 2.32 1ytrA11 MET 9 H 0.01 -0.04 0.05 -0.55 8.47 7.95 1ytrA11 MET 9 HA 0.00 0.16 0.52 -0.75 4.52 4.45 1ytrA11 MET 9 HB3 0.00 0.14 -0.08 -0.04 2.03 2.05 1ytrA11 MET 9 HG3 0.01 -0.00 -0.07 -0.04 2.56 2.45 1ytrA11 MET 9 HE3 0.03 0.02 -0.27 -0.04 2.10 1.85 1ytrA11 MET 9 HB2 0.00 0.04 -0.00 -0.04 2.15 2.15 1ytrA11 MET 9 HG2 0.01 -0.19 -0.11 -0.04 2.63 2.31 1ytrA11 GLY 10 H 0.01 -0.02 0.09 -0.55 8.43 7.97 1ytrA11 GLY 10 HA2 0.00 0.31 0.85 -0.51 4.01 4.66 1ytrA11 GLY 10 HA3 0.00 -0.10 0.43 -0.51 4.01 3.84 1ytrA11 ALA 11 H 0.00 -0.10 0.17 -0.55 8.40 7.92 1ytrA11 ALA 11 HA -0.00 0.09 0.37 -0.75 4.34 4.04 1ytrA11 ALA 11 HB3 -0.00 0.05 -0.03 -0.04 1.41 1.38 1ytrA11 THR 12 H -0.00 0.14 0.16 -0.55 8.28 8.03 1ytrA11 THR 12 HA -0.01 0.20 0.59 -0.75 4.39 4.43 1ytrA11 THR 12 HB -0.00 -0.01 0.12 -0.04 4.32 4.39 1ytrA11 THR 12 HG23 -0.01 0.03 0.02 -0.04 1.22 1.23 1ytrA11 ALA 13 H -0.00 0.00 0.09 -0.55 8.40 7.94 1ytrA11 ALA 13 HA -0.00 0.12 0.35 -0.75 4.34 4.05 1ytrA11 ALA 13 HB3 0.01 0.02 0.06 -0.04 1.41 1.46 1ytrA11 ILE 14 H 0.00 -0.06 -0.58 -0.55 8.25 7.06 1ytrA11 ILE 14 HA 0.01 0.08 0.33 -0.75 4.18 3.85 1ytrA11 ILE 14 HB -0.01 0.32 0.10 -0.04 1.89 2.26 1ytrA11 ILE 14 HG13 0.02 0.08 0.06 -0.04 1.21 1.33 1ytrA11 ILE 14 HG23 -0.02 0.01 -0.12 -0.04 0.93 0.76 1ytrA11 ILE 14 HD13 0.00 -0.05 -0.02 -0.04 0.88 0.77 1ytrA11 ILE 14 HG12 0.01 0.06 0.03 -0.04 1.49 1.54 1ytrA11 LYS 15 H -0.02 0.36 -0.11 -0.55 8.42 8.10 1ytrA11 LYS 15 HA -0.04 0.01 0.38 -0.75 4.32 3.92 1ytrA11 LYS 15 HB3 -0.02 0.24 0.22 -0.04 1.79 2.18 1ytrA11 LYS 15 HG3 -0.02 -0.01 -0.00 -0.04 1.46 1.39 1ytrA11 LYS 15 HD3 -0.02 0.03 -0.45 -0.04 1.68 1.19 1ytrA11 LYS 15 HE3 -0.02 -0.00 -0.04 -0.04 2.99 2.89 1ytrA11 LYS 15 HB2 -0.03 -0.02 0.15 -0.04 1.87 1.93 1ytrA11 LYS 15 HG2 -0.03 -0.04 -0.08 -0.04 1.46 1.26 1ytrA11 LYS 15 HD2 -0.02 -0.00 -0.06 -0.04 1.69 1.57 1ytrA11 LYS 15 HE2 -0.02 0.01 -0.08 -0.04 2.99 2.86 1ytrA11 GLN 16 H -0.02 0.35 -0.27 -0.55 8.47 7.98 1ytrA11 GLN 16 HA -0.03 -0.01 0.41 -0.75 4.36 3.97 1ytrA11 GLN 16 HB3 -0.02 -0.05 0.21 -0.04 2.02 2.12 1ytrA11 GLN 16 HG3 -0.04 -0.05 -0.39 -0.04 2.39 1.88 1ytrA11 GLN 16 HE21 -0.03 0.01 -0.05 -0.04 6.97 6.86 1ytrA11 GLN 16 HE22 -0.01 -0.02 -0.02 -0.04 7.69 7.60 1ytrA11 GLN 16 HB2 -0.03 -0.05 0.10 -0.04 2.15 2.13 1ytrA11 GLN 16 HG2 -0.01 0.06 0.03 -0.04 2.40 2.43 1ytrA11 VAL 17 H -0.02 0.45 -0.05 -0.55 8.24 8.08 1ytrA11 VAL 17 HA -0.08 0.00 0.39 -0.75 4.13 3.69 1ytrA11 VAL 17 HB 0.03 -0.05 0.16 -0.04 2.12 2.22 1ytrA11 VAL 17 HG13 0.03 -0.08 0.01 -0.04 0.97 0.89 1ytrA11 VAL 17 HG23 0.12 -0.01 0.03 -0.04 0.95 1.05 1ytrA11 LYS 18 H -0.04 0.43 -0.36 -0.55 8.42 7.89 1ytrA11 LYS 18 HA -0.07 0.03 0.47 -0.75 4.32 4.00 1ytrA11 LYS 18 HB3 -0.07 0.21 0.25 -0.04 1.79 2.13 1ytrA11 LYS 18 HG3 -0.08 -0.05 -0.01 -0.04 1.46 1.28 1ytrA11 LYS 18 HD3 -0.03 -0.07 -0.20 -0.04 1.68 1.34 1ytrA11 LYS 18 HE3 -0.04 -0.04 0.07 -0.04 2.99 2.93 1ytrA11 LYS 18 HB2 -0.15 -0.06 0.10 -0.04 1.87 1.72 1ytrA11 LYS 18 HG2 -0.06 -0.05 -0.18 -0.04 1.46 1.14 1ytrA11 LYS 18 HD2 -0.04 0.18 0.04 -0.04 1.69 1.83 1ytrA11 LYS 18 HE2 -0.04 -0.04 -0.01 -0.04 2.99 2.86 1ytrA11 LYS 19 H -0.05 0.42 -0.10 -0.55 8.42 8.14 1ytrA11 LYS 19 HA -0.04 0.03 0.47 -0.75 4.32 4.03 1ytrA11 LYS 19 HB3 -0.05 0.09 0.25 -0.04 1.79 2.04 1ytrA11 LYS 19 HG3 -0.04 -0.07 0.02 -0.04 1.46 1.33 1ytrA11 LYS 19 HD3 -0.10 -0.07 -0.30 -0.04 1.68 1.17 1ytrA11 LYS 19 HE3 -0.06 -0.03 -0.06 -0.04 2.99 2.80 1ytrA11 LYS 19 HB2 -0.04 -0.06 0.13 -0.04 1.87 1.86 1ytrA11 LYS 19 HG2 -0.06 -0.04 0.04 -0.04 1.46 1.35 1ytrA11 LYS 19 HD2 -0.10 0.32 -0.15 -0.04 1.69 1.72 1ytrA11 LYS 19 HE2 -0.05 -0.06 0.03 -0.04 2.99 2.87 1ytrA11 LEU 20 H -0.14 0.34 -0.62 -0.55 8.37 7.39 1ytrA11 LEU 20 HA -0.26 0.09 0.72 -0.75 4.35 4.14 1ytrA11 LEU 20 HB3 -0.27 0.02 0.11 -0.04 1.64 1.46 1ytrA11 LEU 20 HG -0.91 0.29 -0.05 -0.04 1.64 0.93 1ytrA11 LEU 20 HD13 -2.04 -0.04 -0.08 -0.04 0.93 -1.27 1ytrA11 LEU 20 HD23 -0.34 -0.03 0.02 -0.04 0.89 0.50 1ytrA11 LEU 20 HB2 -0.37 -0.06 0.10 -0.04 1.64 1.27 1ytrA11 PHE 21 H -0.02 0.35 -0.24 -0.55 8.34 7.88 1ytrA11 PHE 21 HA -0.25 -0.06 0.46 -0.75 4.62 4.01 1ytrA11 PHE 21 HB3 -0.02 0.04 -0.03 -0.04 3.06 3.01 1ytrA11 PHE 21 HD2 0.08 0.09 -0.04 -0.04 7.28 7.37 1ytrA11 PHE 21 HE2 0.11 0.02 -0.05 -0.04 7.38 7.42 1ytrA11 PHE 21 HZ 0.00 -0.04 -0.05 -0.04 7.32 7.19 1ytrA11 PHE 21 HB2 -0.09 0.09 0.30 -0.04 3.15 3.41 1ytrA11 LYS 22 H -0.04 0.16 -0.61 -0.55 8.42 7.38 1ytrA11 LYS 22 HA 0.06 0.02 0.30 -0.75 4.32 3.95 1ytrA11 LYS 22 HB3 -0.02 0.11 0.09 -0.04 1.79 1.92 1ytrA11 LYS 22 HG3 -0.04 -0.06 -0.01 -0.04 1.46 1.31 1ytrA11 LYS 22 HD3 -0.16 -0.17 -0.23 -0.04 1.68 1.09 1ytrA11 LYS 22 HE3 -0.08 -0.03 -0.00 -0.04 2.99 2.84 1ytrA11 LYS 22 HB2 0.00 -0.06 0.07 -0.04 1.87 1.84 1ytrA11 LYS 22 HG2 -0.04 0.05 -0.33 -0.04 1.46 1.10 1ytrA11 LYS 22 HD2 -0.10 0.21 0.20 -0.04 1.69 1.96 1ytrA11 LYS 22 HE2 -0.20 0.00 0.10 -0.04 2.99 2.85 1ytrA11 LYS 23 H -0.14 0.18 -0.39 -0.55 8.42 7.52 1ytrA11 LYS 23 HA 0.03 0.07 0.60 -0.75 4.32 4.25 1ytrA11 LYS 23 HB3 -0.05 -0.05 0.06 -0.04 1.79 1.71 1ytrA11 LYS 23 HG3 0.13 -0.06 -0.07 -0.04 1.46 1.41 1ytrA11 LYS 23 HD3 -0.27 0.05 0.09 -0.04 1.68 1.50 1ytrA11 LYS 23 HE3 0.22 -0.03 -0.02 -0.04 2.99 3.11 1ytrA11 LYS 23 HB2 0.03 -0.06 0.03 -0.04 1.87 1.84 1ytrA11 LYS 23 HG2 -0.42 0.28 0.20 -0.04 1.46 1.48 1ytrA11 LYS 23 HD2 -0.06 -0.05 0.03 -0.04 1.69 1.57 1ytrA11 LYS 23 HE2 0.09 0.00 0.01 -0.04 2.99 3.05 1ytrA11 TRP 24 H -0.13 0.05 -0.01 -0.55 7.97 7.33 1ytrA11 TRP 24 HA -0.16 -0.09 0.37 -0.75 4.62 3.98 1ytrA11 TRP 24 HB3 -0.70 -0.09 -0.00 -0.04 3.23 2.39 1ytrA11 TRP 24 HD1 -0.12 -0.03 -0.07 -0.04 7.22 6.95 1ytrA11 TRP 24 HE1 -0.07 -0.02 -0.01 -0.04 10.20 10.05 1ytrA11 TRP 24 HE3 -1.06 0.01 -0.05 -0.04 7.59 6.45 1ytrA11 TRP 24 HZ2 -0.03 -0.01 -0.02 -0.04 7.44 7.33 1ytrA11 TRP 24 HZ3 0.15 -0.03 -0.04 -0.04 7.13 7.17 1ytrA11 TRP 24 HH2 0.02 -0.00 -0.02 -0.04 7.19 7.14 1ytrA11 TRP 24 HB2 -0.89 0.04 0.13 -0.04 3.23 2.47 1ytrA11 GLY 25 H 0.05 -0.06 0.10 -0.55 8.43 7.97 1ytrA11 GLY 25 HA2 0.23 0.29 0.74 -0.51 4.01 4.76 1ytrA11 GLY 25 HA3 0.18 -0.10 0.39 -0.51 4.01 3.97 1ytrA11 TRP 26 H 0.25 0.08 0.06 -0.55 7.97 7.82 1ytrA11 TRP 26 HA 0.14 0.28 0.65 -0.75 4.62 4.95 1ytrA11 TRP 26 HB3 0.05 -0.00 0.06 -0.04 3.23 3.29 1ytrA11 TRP 26 HD1 0.10 0.03 -0.45 -0.04 7.22 6.86 1ytrA11 TRP 26 HE1 0.08 0.01 -0.03 -0.04 10.20 10.22 1ytrA11 TRP 26 HE3 0.05 -0.02 0.01 -0.04 7.59 7.59 1ytrA11 TRP 26 HZ2 0.04 -0.00 -0.01 -0.04 7.44 7.43 1ytrA11 TRP 26 HZ3 0.03 -0.02 0.00 -0.04 7.13 7.10 1ytrA11 TRP 26 HH2 0.03 -0.02 -0.00 -0.04 7.19 7.16 1ytrA11 TRP 26 HB2 0.04 -0.02 -0.01 -0.04 3.23 3.20