============================================================================= 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 -6.719 6.489 7.593 -99.200 -91.000 PHE 21 1.000 5.461 -1.492 5.160 -99.200 -91.000 TRP 24 1.040 4.562 3.566 6.231 -99.200 -91.000 TRP6 24 1.020 3.107 1.800 6.760 -99.200 -91.000 TRP 26 1.040 13.730 -1.204 11.145 -99.200 -91.000 TRP6 26 1.020 12.647 -0.847 13.197 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ytrA20 LYS 1 HA 0.01 0.01 0.17 -0.75 4.32 3.75 1ytrA20 LYS 1 HB3 -0.02 -0.02 -0.03 -0.04 1.79 1.68 1ytrA20 LYS 1 HG3 -0.01 -0.01 -0.01 -0.04 1.46 1.39 1ytrA20 LYS 1 HD3 -0.00 0.04 -0.07 -0.04 1.68 1.61 1ytrA20 LYS 1 HE3 -0.00 0.01 -0.00 -0.04 2.99 2.95 1ytrA20 LYS 1 HB2 -0.01 -0.04 0.04 -0.04 1.87 1.81 1ytrA20 LYS 1 HG2 -0.00 0.01 0.02 -0.04 1.46 1.44 1ytrA20 LYS 1 HD2 -0.01 -0.01 -0.06 -0.04 1.69 1.56 1ytrA20 LYS 1 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.94 1ytrA20 SER 2 H -0.01 0.01 0.03 -0.55 8.46 7.95 1ytrA20 SER 2 HA 0.01 0.17 0.65 -0.75 4.49 4.56 1ytrA20 SER 2 HB3 -0.01 -0.13 0.10 -0.04 3.93 3.85 1ytrA20 SER 2 HB2 -0.06 -0.01 0.07 -0.04 3.95 3.91 1ytrA20 SER 3 H 0.10 -0.06 -0.05 -0.55 8.46 7.91 1ytrA20 SER 3 HA 0.14 0.20 0.51 -0.75 4.49 4.58 1ytrA20 SER 3 HB3 0.22 -0.12 0.08 -0.04 3.93 4.06 1ytrA20 SER 3 HB2 0.12 0.07 -0.27 -0.04 3.95 3.82 1ytrA20 ALA 4 H 0.33 0.15 0.03 -0.55 8.40 8.36 1ytrA20 ALA 4 HA 0.16 -0.00 0.38 -0.75 4.34 4.12 1ytrA20 ALA 4 HB3 0.13 0.02 -0.04 -0.04 1.41 1.48 1ytrA20 TYR 5 H 0.23 0.18 0.01 -0.55 8.29 8.15 1ytrA20 TYR 5 HA 0.05 0.27 0.91 -0.75 4.56 5.03 1ytrA20 TYR 5 HB3 0.02 0.03 0.18 -0.04 2.98 3.17 1ytrA20 TYR 5 HD2 0.03 -0.15 -0.31 -0.04 7.15 6.68 1ytrA20 TYR 5 HE2 0.02 0.00 -0.03 -0.04 6.85 6.80 1ytrA20 TYR 5 HB2 0.03 -0.05 0.12 -0.04 3.06 3.11 1ytrA20 SER 6 H 0.04 0.21 -0.08 -0.55 8.46 8.09 1ytrA20 SER 6 HA 0.05 0.15 0.79 -0.75 4.49 4.73 1ytrA20 SER 6 HB3 0.01 0.09 -0.06 -0.04 3.93 3.93 1ytrA20 SER 6 HB2 0.02 0.03 -0.02 -0.04 3.95 3.94 1ytrA20 LEU 7 H 0.03 0.01 0.16 -0.55 8.37 8.01 1ytrA20 LEU 7 HA 0.01 0.24 0.75 -0.75 4.35 4.60 1ytrA20 LEU 7 HB3 0.03 0.06 0.02 -0.04 1.64 1.70 1ytrA20 LEU 7 HG 0.02 -0.27 0.11 -0.04 1.64 1.46 1ytrA20 LEU 7 HD13 0.01 -0.00 -0.07 -0.04 0.93 0.83 1ytrA20 LEU 7 HD23 0.03 0.02 0.05 -0.04 0.89 0.95 1ytrA20 LEU 7 HB2 0.02 0.09 -0.02 -0.04 1.64 1.68 1ytrA20 GLN 8 H 0.01 -0.10 0.02 -0.55 8.47 7.85 1ytrA20 GLN 8 HA 0.00 -0.21 0.32 -0.75 4.36 3.73 1ytrA20 GLN 8 HB3 0.00 0.06 -0.06 -0.04 2.02 1.99 1ytrA20 GLN 8 HG3 0.00 -0.15 -0.16 -0.04 2.39 2.04 1ytrA20 GLN 8 HE21 -0.01 -0.05 -0.24 -0.04 6.97 6.62 1ytrA20 GLN 8 HE22 -0.01 0.07 -0.13 -0.04 7.69 7.58 1ytrA20 GLN 8 HB2 0.01 0.26 -0.49 -0.04 2.15 1.89 1ytrA20 GLN 8 HG2 0.00 -0.04 -0.18 -0.04 2.40 2.15 1ytrA20 MET 9 H 0.00 -0.17 0.04 -0.55 8.47 7.79 1ytrA20 MET 9 HA 0.00 0.25 0.51 -0.75 4.52 4.52 1ytrA20 MET 9 HB3 0.00 0.06 -0.06 -0.04 2.03 1.99 1ytrA20 MET 9 HG3 0.01 -0.07 -0.40 -0.04 2.56 2.06 1ytrA20 MET 9 HE3 0.00 0.01 0.01 -0.04 2.10 2.08 1ytrA20 MET 9 HB2 0.00 -0.17 -0.09 -0.04 2.15 1.86 1ytrA20 MET 9 HG2 0.00 0.25 0.20 -0.04 2.63 3.04 1ytrA20 GLY 10 H 0.00 0.03 0.13 -0.55 8.43 8.05 1ytrA20 GLY 10 HA2 -0.00 0.16 0.39 -0.51 4.01 4.04 1ytrA20 GLY 10 HA3 -0.00 -0.10 0.44 -0.51 4.01 3.83 1ytrA20 ALA 11 H -0.00 -0.21 0.02 -0.55 8.40 7.66 1ytrA20 ALA 11 HA -0.01 0.15 0.28 -0.75 4.34 4.00 1ytrA20 ALA 11 HB3 -0.01 0.05 0.04 -0.04 1.41 1.46 1ytrA20 THR 12 H -0.01 0.14 0.13 -0.55 8.28 7.99 1ytrA20 THR 12 HA -0.01 0.22 0.55 -0.75 4.39 4.39 1ytrA20 THR 12 HB -0.01 -0.06 0.17 -0.04 4.32 4.38 1ytrA20 THR 12 HG23 -0.01 0.03 -0.04 -0.04 1.22 1.16 1ytrA20 ALA 13 H -0.01 0.01 0.05 -0.55 8.40 7.91 1ytrA20 ALA 13 HA -0.01 0.13 0.34 -0.75 4.34 4.04 1ytrA20 ALA 13 HB3 -0.00 0.00 0.06 -0.04 1.41 1.43 1ytrA20 ILE 14 H -0.01 -0.02 -0.60 -0.55 8.25 7.07 1ytrA20 ILE 14 HA -0.01 0.05 0.25 -0.75 4.18 3.71 1ytrA20 ILE 14 HB -0.01 0.33 0.03 -0.04 1.89 2.19 1ytrA20 ILE 14 HG13 -0.00 0.03 -0.05 -0.04 1.21 1.14 1ytrA20 ILE 14 HG23 -0.02 0.02 -0.14 -0.04 0.93 0.75 1ytrA20 ILE 14 HD13 -0.00 -0.04 -0.21 -0.04 0.88 0.58 1ytrA20 ILE 14 HG12 -0.01 0.10 -0.05 -0.04 1.49 1.49 1ytrA20 LYS 15 H -0.02 0.48 -0.23 -0.55 8.42 8.10 1ytrA20 LYS 15 HA -0.03 0.05 0.47 -0.75 4.32 4.05 1ytrA20 LYS 15 HB3 -0.02 0.02 0.20 -0.04 1.79 1.95 1ytrA20 LYS 15 HG3 -0.02 -0.02 0.07 -0.04 1.46 1.45 1ytrA20 LYS 15 HD3 -0.03 -0.02 -0.21 -0.04 1.68 1.38 1ytrA20 LYS 15 HE3 -0.02 -0.01 -0.05 -0.04 2.99 2.87 1ytrA20 LYS 15 HB2 -0.03 -0.02 0.11 -0.04 1.87 1.89 1ytrA20 LYS 15 HG2 -0.02 -0.06 0.02 -0.04 1.46 1.37 1ytrA20 LYS 15 HD2 -0.02 -0.04 -0.68 -0.04 1.69 0.90 1ytrA20 LYS 15 HE2 -0.02 0.02 -0.06 -0.04 2.99 2.89 1ytrA20 GLN 16 H -0.02 0.26 -0.06 -0.55 8.47 8.10 1ytrA20 GLN 16 HA -0.03 -0.00 0.35 -0.75 4.36 3.92 1ytrA20 GLN 16 HB3 -0.03 -0.01 0.01 -0.04 2.02 1.95 1ytrA20 GLN 16 HG3 -0.02 -0.03 -0.01 -0.04 2.39 2.29 1ytrA20 GLN 16 HE21 -0.01 0.02 -0.01 -0.04 6.97 6.92 1ytrA20 GLN 16 HE22 -0.01 0.02 -0.01 -0.04 7.69 7.65 1ytrA20 GLN 16 HB2 -0.02 0.08 0.20 -0.04 2.15 2.36 1ytrA20 GLN 16 HG2 -0.02 0.02 0.05 -0.04 2.40 2.41 1ytrA20 VAL 17 H -0.03 0.42 -0.89 -0.55 8.24 7.19 1ytrA20 VAL 17 HA -0.06 -0.02 0.32 -0.75 4.13 3.62 1ytrA20 VAL 17 HB -0.02 0.20 0.22 -0.04 2.12 2.47 1ytrA20 VAL 17 HG13 0.07 -0.02 -0.06 -0.04 0.97 0.91 1ytrA20 VAL 17 HG23 -0.00 -0.06 0.04 -0.04 0.95 0.88 1ytrA20 LYS 18 H -0.05 0.51 -0.02 -0.55 8.42 8.31 1ytrA20 LYS 18 HA -0.03 0.06 0.48 -0.75 4.32 4.08 1ytrA20 LYS 18 HB3 -0.15 0.01 0.12 -0.04 1.79 1.73 1ytrA20 LYS 18 HG3 -0.05 0.57 0.25 -0.04 1.46 2.19 1ytrA20 LYS 18 HD3 -0.03 0.03 -0.58 -0.04 1.68 1.06 1ytrA20 LYS 18 HE3 -0.05 -0.01 -0.06 -0.04 2.99 2.83 1ytrA20 LYS 18 HB2 -0.10 -0.02 0.07 -0.04 1.87 1.78 1ytrA20 LYS 18 HG2 -0.06 -0.05 0.08 -0.04 1.46 1.38 1ytrA20 LYS 18 HD2 -0.03 -0.03 -0.09 -0.04 1.69 1.50 1ytrA20 LYS 18 HE2 -0.02 -0.01 -0.09 -0.04 2.99 2.82 1ytrA20 LYS 19 H -0.04 0.21 -0.41 -0.55 8.42 7.63 1ytrA20 LYS 19 HA -0.03 0.03 0.44 -0.75 4.32 4.01 1ytrA20 LYS 19 HB3 -0.04 0.01 0.24 -0.04 1.79 1.96 1ytrA20 LYS 19 HG3 -0.03 -0.07 0.01 -0.04 1.46 1.34 1ytrA20 LYS 19 HD3 -0.05 -0.03 -0.30 -0.04 1.68 1.25 1ytrA20 LYS 19 HE3 -0.04 -0.04 -0.06 -0.04 2.99 2.81 1ytrA20 LYS 19 HB2 -0.03 -0.05 0.10 -0.04 1.87 1.85 1ytrA20 LYS 19 HG2 -0.03 -0.02 0.04 -0.04 1.46 1.41 1ytrA20 LYS 19 HD2 -0.07 0.33 -0.24 -0.04 1.69 1.66 1ytrA20 LYS 19 HE2 -0.03 -0.10 0.02 -0.04 2.99 2.84 1ytrA20 LEU 20 H -0.12 0.45 -0.44 -0.55 8.37 7.72 1ytrA20 LEU 20 HA -0.18 0.13 0.72 -0.75 4.35 4.26 1ytrA20 LEU 20 HB3 -0.19 0.01 0.07 -0.04 1.64 1.49 1ytrA20 LEU 20 HG -0.73 0.28 -0.03 -0.04 1.64 1.12 1ytrA20 LEU 20 HD13 -1.42 -0.02 -0.13 -0.04 0.93 -0.68 1ytrA20 LEU 20 HD23 -0.24 -0.04 -0.02 -0.04 0.89 0.54 1ytrA20 LEU 20 HB2 -0.23 -0.03 0.10 -0.04 1.64 1.45 1ytrA20 PHE 21 H -0.06 0.28 -0.28 -0.55 8.34 7.73 1ytrA20 PHE 21 HA -0.68 0.08 0.63 -0.75 4.62 3.89 1ytrA20 PHE 21 HB3 -0.06 -0.05 0.02 -0.04 3.06 2.93 1ytrA20 PHE 21 HD2 -0.11 0.12 -0.03 -0.04 7.28 7.22 1ytrA20 PHE 21 HE2 0.10 0.03 -0.03 -0.04 7.38 7.44 1ytrA20 PHE 21 HZ 0.31 -0.01 -0.02 -0.04 7.32 7.56 1ytrA20 PHE 21 HB2 -0.20 0.10 0.31 -0.04 3.15 3.32 1ytrA20 LYS 22 H -0.03 0.28 -0.37 -0.55 8.42 7.75 1ytrA20 LYS 22 HA 0.07 0.00 0.31 -0.75 4.32 3.95 1ytrA20 LYS 22 HB3 -0.00 0.08 0.10 -0.04 1.79 1.93 1ytrA20 LYS 22 HG3 0.01 -0.06 -0.04 -0.04 1.46 1.33 1ytrA20 LYS 22 HD3 -0.06 -0.17 -0.12 -0.04 1.68 1.28 1ytrA20 LYS 22 HE3 0.01 -0.02 -0.20 -0.04 2.99 2.74 1ytrA20 LYS 22 HB2 0.02 -0.05 0.09 -0.04 1.87 1.89 1ytrA20 LYS 22 HG2 0.02 0.02 -0.49 -0.04 1.46 0.97 1ytrA20 LYS 22 HD2 -0.03 0.14 0.12 -0.04 1.69 1.88 1ytrA20 LYS 22 HE2 -0.03 0.01 -0.03 -0.04 2.99 2.91 1ytrA20 LYS 23 H -0.05 0.11 -0.86 -0.55 8.42 7.07 1ytrA20 LYS 23 HA 0.09 0.13 0.70 -0.75 4.32 4.49 1ytrA20 LYS 23 HB3 0.05 -0.05 -0.02 -0.04 1.79 1.73 1ytrA20 LYS 23 HG3 -0.08 -0.09 0.15 -0.04 1.46 1.40 1ytrA20 LYS 23 HD3 0.28 -0.04 -0.05 -0.04 1.68 1.83 1ytrA20 LYS 23 HE3 0.13 0.11 0.06 -0.04 2.99 3.25 1ytrA20 LYS 23 HB2 0.14 -0.01 0.02 -0.04 1.87 1.98 1ytrA20 LYS 23 HG2 -0.10 -0.00 0.09 -0.04 1.46 1.41 1ytrA20 LYS 23 HD2 0.48 -0.04 0.00 -0.04 1.69 2.09 1ytrA20 LYS 23 HE2 0.02 -0.06 0.05 -0.04 2.99 2.96 1ytrA20 TRP 24 H 0.12 -0.02 -0.02 -0.55 7.97 7.50 1ytrA20 TRP 24 HA -0.01 0.03 0.50 -0.75 4.62 4.38 1ytrA20 TRP 24 HB3 -0.11 0.04 0.08 -0.04 3.23 3.20 1ytrA20 TRP 24 HD1 -0.09 -0.05 -0.12 -0.04 7.22 6.92 1ytrA20 TRP 24 HE1 -0.11 -0.01 -0.04 -0.04 10.20 10.01 1ytrA20 TRP 24 HE3 -1.55 0.04 0.02 -0.04 7.59 6.06 1ytrA20 TRP 24 HZ2 -0.14 -0.02 -0.05 -0.04 7.44 7.19 1ytrA20 TRP 24 HZ3 -0.40 -0.03 -0.02 -0.04 7.13 6.64 1ytrA20 TRP 24 HH2 -0.17 -0.03 -0.02 -0.04 7.19 6.93 1ytrA20 TRP 24 HB2 -0.18 -0.06 0.30 -0.04 3.23 3.25 1ytrA20 GLY 25 H 0.36 0.49 0.13 -0.55 8.43 8.86 1ytrA20 GLY 25 HA2 0.24 -0.04 0.23 -0.51 4.01 3.93 1ytrA20 GLY 25 HA3 0.24 0.13 0.45 -0.51 4.01 4.31 1ytrA20 TRP 26 H 0.30 0.10 0.03 -0.55 7.97 7.86 1ytrA20 TRP 26 HA 0.07 0.02 0.19 -0.75 4.62 4.14 1ytrA20 TRP 26 HB3 0.10 0.19 -0.14 -0.04 3.23 3.34 1ytrA20 TRP 26 HD1 0.04 -0.02 0.04 -0.04 7.22 7.24 1ytrA20 TRP 26 HE1 0.03 -0.02 0.01 -0.04 10.20 10.17 1ytrA20 TRP 26 HE3 0.04 0.07 -0.03 -0.04 7.59 7.62 1ytrA20 TRP 26 HZ2 0.02 -0.02 0.00 -0.04 7.44 7.40 1ytrA20 TRP 26 HZ3 0.01 -0.00 -0.01 -0.04 7.13 7.09 1ytrA20 TRP 26 HH2 0.01 -0.02 -0.00 -0.04 7.19 7.14 1ytrA20 TRP 26 HB2 0.07 0.01 -0.09 -0.04 3.23 3.17