============================================================================= 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 -14.855 7.186 5.398 -99.200 -91.000 PHE 21 1.000 7.594 -2.696 4.862 -99.200 -91.000 TRP 24 1.040 6.608 2.722 5.604 -99.200 -91.000 TRP6 24 1.020 4.713 1.369 5.911 -99.200 -91.000 TRP 26 1.040 11.047 2.234 12.915 -99.200 -91.000 TRP6 26 1.020 11.274 2.315 15.250 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ytrA9 LYS 1 HA -0.00 -0.04 0.20 -0.75 4.32 3.72 1ytrA9 LYS 1 HB3 -0.02 -0.01 -0.05 -0.04 1.79 1.67 1ytrA9 LYS 1 HG3 -0.02 -0.01 0.02 -0.04 1.46 1.41 1ytrA9 LYS 1 HD3 -0.01 0.00 0.03 -0.04 1.68 1.67 1ytrA9 LYS 1 HE3 -0.01 0.00 0.01 -0.04 2.99 2.96 1ytrA9 LYS 1 HB2 -0.02 -0.05 0.09 -0.04 1.87 1.85 1ytrA9 LYS 1 HG2 -0.01 0.00 0.04 -0.04 1.46 1.45 1ytrA9 LYS 1 HD2 -0.01 -0.01 -0.00 -0.04 1.69 1.63 1ytrA9 LYS 1 HE2 -0.00 -0.00 0.01 -0.04 2.99 2.96 1ytrA9 SER 2 H -0.02 0.18 0.10 -0.55 8.46 8.18 1ytrA9 SER 2 HA 0.01 0.19 1.00 -0.75 4.49 4.93 1ytrA9 SER 2 HB3 -0.03 -0.02 -0.20 -0.04 3.93 3.65 1ytrA9 SER 2 HB2 -0.06 -0.02 -0.00 -0.04 3.95 3.83 1ytrA9 SER 3 H 0.04 0.09 0.16 -0.55 8.46 8.20 1ytrA9 SER 3 HA 0.04 0.23 0.84 -0.75 4.49 4.84 1ytrA9 SER 3 HB3 0.03 0.04 0.03 -0.04 3.93 3.99 1ytrA9 SER 3 HB2 0.04 -0.00 0.01 -0.04 3.95 3.96 1ytrA9 ALA 4 H 0.09 0.20 0.21 -0.55 8.40 8.35 1ytrA9 ALA 4 HA 0.20 0.15 0.60 -0.75 4.34 4.54 1ytrA9 ALA 4 HB3 0.05 0.02 -0.02 -0.04 1.41 1.42 1ytrA9 TYR 5 H 0.12 0.16 0.01 -0.55 8.29 8.02 1ytrA9 TYR 5 HA 0.01 0.18 0.69 -0.75 4.56 4.70 1ytrA9 TYR 5 HB3 0.01 0.03 -0.22 -0.04 2.98 2.76 1ytrA9 TYR 5 HD2 0.01 -0.06 -0.02 -0.04 7.15 7.04 1ytrA9 TYR 5 HE2 0.01 0.02 -0.02 -0.04 6.85 6.81 1ytrA9 TYR 5 HB2 0.01 0.03 0.15 -0.04 3.06 3.20 1ytrA9 SER 6 H -0.05 0.20 0.06 -0.55 8.46 8.12 1ytrA9 SER 6 HA -0.18 0.25 0.93 -0.75 4.49 4.75 1ytrA9 SER 6 HB3 -0.13 0.02 0.07 -0.04 3.93 3.84 1ytrA9 SER 6 HB2 -0.12 -0.00 -0.05 -0.04 3.95 3.74 1ytrA9 LEU 7 H -0.06 0.24 0.14 -0.55 8.37 8.14 1ytrA9 LEU 7 HA -0.01 0.18 0.94 -0.75 4.35 4.71 1ytrA9 LEU 7 HB3 -0.01 0.02 -0.11 -0.04 1.64 1.50 1ytrA9 LEU 7 HG -0.01 -0.03 -0.13 -0.04 1.64 1.43 1ytrA9 LEU 7 HD13 -0.00 0.01 -0.03 -0.04 0.93 0.87 1ytrA9 LEU 7 HD23 -0.02 -0.01 0.09 -0.04 0.89 0.91 1ytrA9 LEU 7 HB2 0.00 0.02 0.03 -0.04 1.64 1.64 1ytrA9 GLN 8 H -0.01 0.26 0.01 -0.55 8.47 8.19 1ytrA9 GLN 8 HA -0.01 0.02 0.51 -0.75 4.36 4.12 1ytrA9 GLN 8 HB3 -0.01 0.02 -0.06 -0.04 2.02 1.93 1ytrA9 GLN 8 HG3 -0.03 0.17 0.07 -0.04 2.39 2.56 1ytrA9 GLN 8 HE21 -0.01 -0.03 -0.01 -0.04 6.97 6.87 1ytrA9 GLN 8 HE22 -0.01 0.01 -0.02 -0.04 7.69 7.62 1ytrA9 GLN 8 HB2 -0.02 -0.04 -0.27 -0.04 2.15 1.78 1ytrA9 GLN 8 HG2 -0.02 -0.06 0.16 -0.04 2.40 2.44 1ytrA9 MET 9 H -0.01 0.06 0.07 -0.55 8.47 8.05 1ytrA9 MET 9 HA -0.01 0.22 0.71 -0.75 4.52 4.69 1ytrA9 MET 9 HB3 -0.00 -0.08 -0.15 -0.04 2.03 1.76 1ytrA9 MET 9 HG3 0.00 -0.09 -0.41 -0.04 2.56 2.02 1ytrA9 MET 9 HE3 0.02 0.01 -0.05 -0.04 2.10 2.05 1ytrA9 MET 9 HB2 -0.00 -0.02 -0.04 -0.04 2.15 2.05 1ytrA9 MET 9 HG2 -0.00 0.20 0.05 -0.04 2.63 2.83 1ytrA9 GLY 10 H -0.00 0.17 0.09 -0.55 8.43 8.14 1ytrA9 GLY 10 HA2 -0.01 0.09 0.39 -0.51 4.01 3.97 1ytrA9 GLY 10 HA3 -0.01 0.14 0.80 -0.51 4.01 4.44 1ytrA9 ALA 11 H -0.01 0.12 -0.00 -0.55 8.40 7.97 1ytrA9 ALA 11 HA -0.01 0.21 0.65 -0.75 4.34 4.44 1ytrA9 ALA 11 HB3 -0.01 0.04 0.03 -0.04 1.41 1.43 1ytrA9 THR 12 H -0.01 0.22 0.16 -0.55 8.28 8.10 1ytrA9 THR 12 HA -0.01 0.09 0.40 -0.75 4.39 4.11 1ytrA9 THR 12 HB -0.01 0.07 0.16 -0.04 4.32 4.50 1ytrA9 THR 12 HG23 -0.01 0.00 0.11 -0.04 1.22 1.28 1ytrA9 ALA 13 H -0.01 0.08 -0.27 -0.55 8.40 7.65 1ytrA9 ALA 13 HA -0.02 0.06 0.33 -0.75 4.34 3.96 1ytrA9 ALA 13 HB3 -0.01 0.06 0.01 -0.04 1.41 1.43 1ytrA9 ILE 14 H -0.01 0.56 -0.41 -0.55 8.25 7.84 1ytrA9 ILE 14 HA -0.01 -0.01 0.34 -0.75 4.18 3.74 1ytrA9 ILE 14 HB -0.02 0.10 0.11 -0.04 1.89 2.04 1ytrA9 ILE 14 HG13 -0.01 -0.16 -0.06 -0.04 1.21 0.95 1ytrA9 ILE 14 HG23 -0.02 -0.01 -0.12 -0.04 0.93 0.75 1ytrA9 ILE 14 HD13 -0.01 0.01 0.02 -0.04 0.88 0.86 1ytrA9 ILE 14 HG12 -0.00 -0.02 -0.01 -0.04 1.49 1.42 1ytrA9 LYS 15 H -0.02 0.35 -0.03 -0.55 8.42 8.17 1ytrA9 LYS 15 HA -0.04 -0.00 0.37 -0.75 4.32 3.89 1ytrA9 LYS 15 HB3 -0.02 0.21 0.21 -0.04 1.79 2.15 1ytrA9 LYS 15 HG3 -0.02 -0.01 -0.01 -0.04 1.46 1.37 1ytrA9 LYS 15 HD3 -0.03 0.03 -0.44 -0.04 1.68 1.21 1ytrA9 LYS 15 HE3 -0.02 0.00 -0.05 -0.04 2.99 2.88 1ytrA9 LYS 15 HB2 -0.03 -0.04 0.13 -0.04 1.87 1.89 1ytrA9 LYS 15 HG2 -0.03 -0.04 -0.10 -0.04 1.46 1.25 1ytrA9 LYS 15 HD2 -0.02 -0.01 -0.07 -0.04 1.69 1.55 1ytrA9 LYS 15 HE2 -0.02 0.01 -0.08 -0.04 2.99 2.85 1ytrA9 GLN 16 H -0.03 0.35 -0.35 -0.55 8.47 7.89 1ytrA9 GLN 16 HA -0.04 -0.01 0.40 -0.75 4.36 3.96 1ytrA9 GLN 16 HB3 -0.03 -0.02 0.20 -0.04 2.02 2.13 1ytrA9 GLN 16 HG3 -0.05 -0.07 -0.38 -0.04 2.39 1.85 1ytrA9 GLN 16 HE21 -0.03 0.00 -0.06 -0.04 6.97 6.84 1ytrA9 GLN 16 HE22 -0.02 -0.01 -0.01 -0.04 7.69 7.61 1ytrA9 GLN 16 HB2 -0.03 -0.05 0.09 -0.04 2.15 2.12 1ytrA9 GLN 16 HG2 -0.03 0.07 0.05 -0.04 2.40 2.45 1ytrA9 VAL 17 H -0.04 0.48 -0.03 -0.55 8.24 8.10 1ytrA9 VAL 17 HA -0.11 0.00 0.39 -0.75 4.13 3.66 1ytrA9 VAL 17 HB -0.03 -0.04 0.16 -0.04 2.12 2.18 1ytrA9 VAL 17 HG13 -0.02 -0.08 0.01 -0.04 0.97 0.84 1ytrA9 VAL 17 HG23 -0.04 -0.02 0.03 -0.04 0.95 0.87 1ytrA9 LYS 18 H -0.06 0.44 -0.37 -0.55 8.42 7.88 1ytrA9 LYS 18 HA -0.08 0.02 0.48 -0.75 4.32 3.98 1ytrA9 LYS 18 HB3 -0.07 0.21 0.24 -0.04 1.79 2.13 1ytrA9 LYS 18 HG3 -0.07 -0.05 -0.01 -0.04 1.46 1.29 1ytrA9 LYS 18 HD3 -0.03 -0.07 -0.20 -0.04 1.68 1.34 1ytrA9 LYS 18 HE3 -0.04 -0.05 0.06 -0.04 2.99 2.93 1ytrA9 LYS 18 HB2 -0.14 -0.06 0.10 -0.04 1.87 1.73 1ytrA9 LYS 18 HG2 -0.05 -0.06 -0.16 -0.04 1.46 1.15 1ytrA9 LYS 18 HD2 -0.04 0.19 0.04 -0.04 1.69 1.83 1ytrA9 LYS 18 HE2 -0.03 -0.04 -0.01 -0.04 2.99 2.86 1ytrA9 LYS 19 H -0.05 0.44 -0.11 -0.55 8.42 8.14 1ytrA9 LYS 19 HA -0.02 0.03 0.48 -0.75 4.32 4.05 1ytrA9 LYS 19 HB3 -0.04 0.10 0.24 -0.04 1.79 2.05 1ytrA9 LYS 19 HG3 -0.03 -0.06 0.02 -0.04 1.46 1.35 1ytrA9 LYS 19 HD3 -0.06 -0.07 -0.31 -0.04 1.68 1.20 1ytrA9 LYS 19 HE3 -0.05 -0.03 -0.05 -0.04 2.99 2.81 1ytrA9 LYS 19 HB2 -0.03 -0.06 0.13 -0.04 1.87 1.87 1ytrA9 LYS 19 HG2 -0.04 -0.04 0.03 -0.04 1.46 1.37 1ytrA9 LYS 19 HD2 -0.07 0.32 -0.15 -0.04 1.69 1.74 1ytrA9 LYS 19 HE2 -0.04 -0.06 0.03 -0.04 2.99 2.88 1ytrA9 LEU 20 H -0.12 0.34 -0.61 -0.55 8.37 7.43 1ytrA9 LEU 20 HA -0.18 0.11 0.69 -0.75 4.35 4.22 1ytrA9 LEU 20 HB3 -0.21 0.02 0.11 -0.04 1.64 1.52 1ytrA9 LEU 20 HG -0.72 0.28 -0.05 -0.04 1.64 1.11 1ytrA9 LEU 20 HD13 -1.38 -0.03 -0.08 -0.04 0.93 -0.61 1ytrA9 LEU 20 HD23 -0.32 -0.04 0.03 -0.04 0.89 0.52 1ytrA9 LEU 20 HB2 -0.25 -0.05 0.10 -0.04 1.64 1.40 1ytrA9 PHE 21 H -0.00 0.37 -0.25 -0.55 8.34 7.90 1ytrA9 PHE 21 HA -0.34 0.00 0.56 -0.75 4.62 4.08 1ytrA9 PHE 21 HB3 -0.01 0.03 0.02 -0.04 3.06 3.06 1ytrA9 PHE 21 HD2 -0.04 0.08 0.03 -0.04 7.28 7.31 1ytrA9 PHE 21 HE2 0.30 -0.03 -0.01 -0.04 7.38 7.60 1ytrA9 PHE 21 HZ 0.23 -0.03 -0.01 -0.04 7.32 7.47 1ytrA9 PHE 21 HB2 -0.12 0.11 0.32 -0.04 3.15 3.43 1ytrA9 LYS 22 H 0.01 0.22 -0.49 -0.55 8.42 7.60 1ytrA9 LYS 22 HA 0.08 0.05 0.30 -0.75 4.32 4.00 1ytrA9 LYS 22 HB3 0.01 0.08 0.09 -0.04 1.79 1.93 1ytrA9 LYS 22 HG3 0.00 -0.07 -0.03 -0.04 1.46 1.32 1ytrA9 LYS 22 HD3 -0.06 -0.15 -0.08 -0.04 1.68 1.35 1ytrA9 LYS 22 HE3 -0.01 -0.03 -0.16 -0.04 2.99 2.75 1ytrA9 LYS 22 HB2 0.03 -0.05 0.09 -0.04 1.87 1.90 1ytrA9 LYS 22 HG2 0.01 0.01 -0.50 -0.04 1.46 0.94 1ytrA9 LYS 22 HD2 -0.03 0.12 0.13 -0.04 1.69 1.87 1ytrA9 LYS 22 HE2 -0.06 -0.00 -0.01 -0.04 2.99 2.88 1ytrA9 LYS 23 H -0.06 0.20 -0.77 -0.55 8.42 7.23 1ytrA9 LYS 23 HA 0.06 0.15 0.76 -0.75 4.32 4.54 1ytrA9 LYS 23 HB3 0.01 -0.05 -0.02 -0.04 1.79 1.70 1ytrA9 LYS 23 HG3 -0.17 0.06 0.09 -0.04 1.46 1.39 1ytrA9 LYS 23 HD3 0.11 -0.06 -0.01 -0.04 1.68 1.68 1ytrA9 LYS 23 HE3 -0.13 0.00 -0.00 -0.04 2.99 2.82 1ytrA9 LYS 23 HB2 0.09 -0.06 0.06 -0.04 1.87 1.93 1ytrA9 LYS 23 HG2 -0.15 0.02 0.12 -0.04 1.46 1.40 1ytrA9 LYS 23 HD2 0.42 -0.05 -0.12 -0.04 1.69 1.90 1ytrA9 LYS 23 HE2 -0.10 -0.01 0.04 -0.04 2.99 2.88 1ytrA9 TRP 24 H 0.05 0.08 -0.10 -0.55 7.97 7.45 1ytrA9 TRP 24 HA -0.08 0.01 0.61 -0.75 4.62 4.41 1ytrA9 TRP 24 HB3 -0.55 -0.07 0.04 -0.04 3.23 2.62 1ytrA9 TRP 24 HD1 -0.08 0.02 -0.26 -0.04 7.22 6.86 1ytrA9 TRP 24 HE1 -0.04 -0.02 -0.03 -0.04 10.20 10.07 1ytrA9 TRP 24 HE3 -1.42 -0.01 0.00 -0.04 7.59 6.12 1ytrA9 TRP 24 HZ2 -0.02 -0.01 -0.02 -0.04 7.44 7.35 1ytrA9 TRP 24 HZ3 0.12 -0.03 -0.02 -0.04 7.13 7.16 1ytrA9 TRP 24 HH2 0.02 -0.03 -0.02 -0.04 7.19 7.12 1ytrA9 TRP 24 HB2 -0.81 0.00 0.30 -0.04 3.23 2.68 1ytrA9 GLY 25 H 0.16 0.23 0.11 -0.55 8.43 8.38 1ytrA9 GLY 25 HA2 0.18 0.05 0.69 -0.51 4.01 4.42 1ytrA9 GLY 25 HA3 0.12 0.07 0.23 -0.51 4.01 3.91 1ytrA9 TRP 26 H 0.30 0.10 -0.01 -0.55 7.97 7.81 1ytrA9 TRP 26 HA -0.02 0.24 0.64 -0.75 4.62 4.73 1ytrA9 TRP 26 HB3 -0.01 0.02 0.07 -0.04 3.23 3.26 1ytrA9 TRP 26 HD1 -0.13 -0.04 -0.17 -0.04 7.22 6.84 1ytrA9 TRP 26 HE1 -0.15 0.00 -0.02 -0.04 10.20 9.99 1ytrA9 TRP 26 HE3 -0.02 -0.01 0.02 -0.04 7.59 7.54 1ytrA9 TRP 26 HZ2 -0.07 -0.00 -0.00 -0.04 7.44 7.32 1ytrA9 TRP 26 HZ3 -0.02 -0.01 0.01 -0.04 7.13 7.06 1ytrA9 TRP 26 HH2 -0.04 -0.01 0.00 -0.04 7.19 7.11 1ytrA9 TRP 26 HB2 -0.02 -0.00 0.05 -0.04 3.23 3.21