============================================================================= 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 -13.890 7.817 1.506 -99.200 -91.000 PHE 21 1.000 7.628 -2.413 4.955 -99.200 -91.000 TRP 24 1.040 6.128 2.805 6.432 -99.200 -91.000 TRP6 24 1.020 4.130 1.581 6.297 -99.200 -91.000 TRP 26 1.040 13.190 -6.880 5.526 -99.200 -91.000 TRP6 26 1.020 14.433 -8.788 6.097 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ytrA5 LYS 1 HA 0.00 -0.06 0.15 -0.75 4.32 3.65 1ytrA5 LYS 1 HB3 0.01 -0.01 0.04 -0.04 1.79 1.79 1ytrA5 LYS 1 HG3 0.02 -0.00 -0.06 -0.04 1.46 1.37 1ytrA5 LYS 1 HD3 0.04 -0.01 0.02 -0.04 1.68 1.68 1ytrA5 LYS 1 HE3 0.10 0.00 -0.00 -0.04 2.99 3.05 1ytrA5 LYS 1 HB2 0.02 0.00 0.05 -0.04 1.87 1.91 1ytrA5 LYS 1 HG2 0.02 -0.01 -0.00 -0.04 1.46 1.42 1ytrA5 LYS 1 HD2 0.07 0.03 0.04 -0.04 1.69 1.79 1ytrA5 LYS 1 HE2 0.05 -0.01 -0.02 -0.04 2.99 2.97 1ytrA5 SER 2 H -0.03 0.10 0.05 -0.55 8.46 8.03 1ytrA5 SER 2 HA -0.07 -0.03 0.34 -0.75 4.49 3.98 1ytrA5 SER 2 HB3 -0.02 -0.02 0.03 -0.04 3.93 3.88 1ytrA5 SER 2 HB2 -0.06 -0.06 0.09 -0.04 3.95 3.88 1ytrA5 SER 3 H -0.12 0.14 -0.04 -0.55 8.46 7.89 1ytrA5 SER 3 HA -0.51 0.20 0.99 -0.75 4.49 4.41 1ytrA5 SER 3 HB3 -0.09 0.01 -0.03 -0.04 3.93 3.78 1ytrA5 SER 3 HB2 -0.07 -0.03 0.05 -0.04 3.95 3.86 1ytrA5 ALA 4 H -0.94 0.12 0.01 -0.55 8.40 7.04 1ytrA5 ALA 4 HA -0.11 0.16 0.56 -0.75 4.34 4.20 1ytrA5 ALA 4 HB3 -0.11 -0.04 -0.15 -0.04 1.41 1.07 1ytrA5 TYR 5 H -0.30 0.06 0.09 -0.55 8.29 7.59 1ytrA5 TYR 5 HA 0.01 -0.06 0.40 -0.75 4.56 4.15 1ytrA5 TYR 5 HB3 0.01 -0.02 0.11 -0.04 2.98 3.04 1ytrA5 TYR 5 HD2 0.01 0.02 0.01 -0.04 7.15 7.15 1ytrA5 TYR 5 HE2 0.01 0.02 0.05 -0.04 6.85 6.88 1ytrA5 TYR 5 HB2 0.01 0.19 0.01 -0.04 3.06 3.22 1ytrA5 SER 6 H 0.08 -0.03 -0.03 -0.55 8.46 7.93 1ytrA5 SER 6 HA 0.05 -0.04 0.31 -0.75 4.49 4.05 1ytrA5 SER 6 HB3 0.07 0.25 -0.24 -0.04 3.93 3.96 1ytrA5 SER 6 HB2 0.05 -0.04 -0.07 -0.04 3.95 3.86 1ytrA5 LEU 7 H 0.04 0.01 0.11 -0.55 8.37 7.98 1ytrA5 LEU 7 HA 0.04 0.33 0.94 -0.75 4.35 4.91 1ytrA5 LEU 7 HB3 0.05 0.03 0.01 -0.04 1.64 1.69 1ytrA5 LEU 7 HG 0.04 -0.12 -0.23 -0.04 1.64 1.28 1ytrA5 LEU 7 HD13 0.06 0.00 -0.03 -0.04 0.93 0.91 1ytrA5 LEU 7 HD23 0.03 0.09 -0.17 -0.04 0.89 0.80 1ytrA5 LEU 7 HB2 0.05 -0.07 0.14 -0.04 1.64 1.71 1ytrA5 GLN 8 H 0.04 0.21 0.22 -0.55 8.47 8.39 1ytrA5 GLN 8 HA 0.03 0.14 0.68 -0.75 4.36 4.45 1ytrA5 GLN 8 HB3 0.03 0.13 -0.24 -0.04 2.02 1.90 1ytrA5 GLN 8 HG3 0.04 0.02 -0.12 -0.04 2.39 2.29 1ytrA5 GLN 8 HE21 0.04 0.03 0.04 -0.04 6.97 7.04 1ytrA5 GLN 8 HE22 0.05 0.04 0.02 -0.04 7.69 7.77 1ytrA5 GLN 8 HB2 0.02 -0.15 -0.03 -0.04 2.15 1.95 1ytrA5 GLN 8 HG2 0.03 0.05 -0.21 -0.04 2.40 2.23 1ytrA5 MET 9 H 0.02 -0.06 0.06 -0.55 8.47 7.94 1ytrA5 MET 9 HA 0.02 0.17 0.53 -0.75 4.52 4.48 1ytrA5 MET 9 HB3 0.01 0.06 -0.04 -0.04 2.03 2.02 1ytrA5 MET 9 HG3 0.02 -0.07 -0.26 -0.04 2.56 2.22 1ytrA5 MET 9 HE3 0.02 -0.00 0.03 -0.04 2.10 2.11 1ytrA5 MET 9 HB2 0.02 -0.09 -0.09 -0.04 2.15 1.96 1ytrA5 MET 9 HG2 0.02 0.15 0.31 -0.04 2.63 3.07 1ytrA5 GLY 10 H 0.01 0.06 0.12 -0.55 8.43 8.08 1ytrA5 GLY 10 HA2 0.01 0.14 0.37 -0.51 4.01 4.02 1ytrA5 GLY 10 HA3 0.01 -0.07 0.43 -0.51 4.01 3.86 1ytrA5 ALA 11 H 0.01 -0.10 -0.00 -0.55 8.40 7.76 1ytrA5 ALA 11 HA 0.00 0.19 0.39 -0.75 4.34 4.17 1ytrA5 ALA 11 HB3 0.00 0.08 0.05 -0.04 1.41 1.50 1ytrA5 THR 12 H 0.00 0.23 0.14 -0.55 8.28 8.10 1ytrA5 THR 12 HA -0.00 0.11 0.39 -0.75 4.39 4.13 1ytrA5 THR 12 HB -0.00 0.09 0.06 -0.04 4.32 4.43 1ytrA5 THR 12 HG23 -0.00 0.03 0.10 -0.04 1.22 1.31 1ytrA5 ALA 13 H 0.00 -0.04 -0.23 -0.55 8.40 7.59 1ytrA5 ALA 13 HA -0.00 0.10 0.34 -0.75 4.34 4.02 1ytrA5 ALA 13 HB3 0.01 0.00 0.05 -0.04 1.41 1.43 1ytrA5 ILE 14 H 0.00 0.36 -0.30 -0.55 8.25 7.76 1ytrA5 ILE 14 HA 0.01 0.00 0.33 -0.75 4.18 3.77 1ytrA5 ILE 14 HB -0.00 0.13 0.12 -0.04 1.89 2.09 1ytrA5 ILE 14 HG13 0.01 -0.20 -0.03 -0.04 1.21 0.95 1ytrA5 ILE 14 HG23 -0.00 -0.00 -0.12 -0.04 0.93 0.77 1ytrA5 ILE 14 HD13 0.01 0.02 -0.04 -0.04 0.88 0.82 1ytrA5 ILE 14 HG12 0.02 0.00 -0.03 -0.04 1.49 1.44 1ytrA5 LYS 15 H -0.01 0.30 -0.07 -0.55 8.42 8.09 1ytrA5 LYS 15 HA -0.02 -0.01 0.37 -0.75 4.32 3.90 1ytrA5 LYS 15 HB3 -0.01 0.18 0.18 -0.04 1.79 2.10 1ytrA5 LYS 15 HG3 -0.01 -0.01 0.00 -0.04 1.46 1.40 1ytrA5 LYS 15 HD3 -0.02 -0.07 -0.52 -0.04 1.68 1.03 1ytrA5 LYS 15 HE3 -0.01 0.00 -0.04 -0.04 2.99 2.90 1ytrA5 LYS 15 HB2 -0.01 -0.05 0.14 -0.04 1.87 1.90 1ytrA5 LYS 15 HG2 -0.02 -0.03 0.05 -0.04 1.46 1.42 1ytrA5 LYS 15 HD2 -0.02 0.03 -0.28 -0.04 1.69 1.38 1ytrA5 LYS 15 HE2 -0.01 0.01 -0.07 -0.04 2.99 2.87 1ytrA5 GLN 16 H -0.02 0.37 -0.29 -0.55 8.47 7.99 1ytrA5 GLN 16 HA -0.03 -0.02 0.40 -0.75 4.36 3.97 1ytrA5 GLN 16 HB3 -0.03 -0.04 0.06 -0.04 2.02 1.97 1ytrA5 GLN 16 HG3 -0.01 0.00 0.04 -0.04 2.39 2.39 1ytrA5 GLN 16 HE21 -0.00 -0.10 -0.10 -0.04 6.97 6.72 1ytrA5 GLN 16 HE22 -0.00 0.02 -0.01 -0.04 7.69 7.66 1ytrA5 GLN 16 HB2 -0.02 0.18 0.16 -0.04 2.15 2.43 1ytrA5 GLN 16 HG2 -0.01 -0.04 0.01 -0.04 2.40 2.32 1ytrA5 VAL 17 H -0.03 0.49 -0.05 -0.55 8.24 8.10 1ytrA5 VAL 17 HA -0.11 0.01 0.38 -0.75 4.13 3.66 1ytrA5 VAL 17 HB -0.00 -0.04 0.15 -0.04 2.12 2.19 1ytrA5 VAL 17 HG13 0.01 -0.08 -0.01 -0.04 0.97 0.84 1ytrA5 VAL 17 HG23 0.02 -0.02 0.01 -0.04 0.95 0.92 1ytrA5 LYS 18 H -0.04 0.47 -0.36 -0.55 8.42 7.93 1ytrA5 LYS 18 HA -0.06 0.00 0.46 -0.75 4.32 3.97 1ytrA5 LYS 18 HB3 -0.05 0.24 0.24 -0.04 1.79 2.17 1ytrA5 LYS 18 HG3 -0.03 -0.05 -0.02 -0.04 1.46 1.32 1ytrA5 LYS 18 HD3 -0.02 -0.07 -0.19 -0.04 1.68 1.36 1ytrA5 LYS 18 HE3 -0.02 -0.04 -0.03 -0.04 2.99 2.86 1ytrA5 LYS 18 HB2 -0.11 -0.06 0.09 -0.04 1.87 1.75 1ytrA5 LYS 18 HG2 -0.02 -0.08 -0.21 -0.04 1.46 1.12 1ytrA5 LYS 18 HD2 -0.03 0.17 0.05 -0.04 1.69 1.84 1ytrA5 LYS 18 HE2 -0.02 -0.05 0.04 -0.04 2.99 2.92 1ytrA5 LYS 19 H -0.04 0.43 -0.11 -0.55 8.42 8.14 1ytrA5 LYS 19 HA -0.02 0.02 0.47 -0.75 4.32 4.04 1ytrA5 LYS 19 HB3 -0.04 0.10 0.24 -0.04 1.79 2.05 1ytrA5 LYS 19 HG3 -0.03 -0.05 0.02 -0.04 1.46 1.35 1ytrA5 LYS 19 HD3 -0.07 -0.07 -0.31 -0.04 1.68 1.18 1ytrA5 LYS 19 HE3 -0.04 -0.06 0.03 -0.04 2.99 2.88 1ytrA5 LYS 19 HB2 -0.03 -0.06 0.13 -0.04 1.87 1.87 1ytrA5 LYS 19 HG2 -0.04 -0.05 0.04 -0.04 1.46 1.37 1ytrA5 LYS 19 HD2 -0.08 0.31 -0.16 -0.04 1.69 1.72 1ytrA5 LYS 19 HE2 -0.03 -0.04 -0.03 -0.04 2.99 2.84 1ytrA5 LEU 20 H -0.13 0.34 -0.62 -0.55 8.37 7.41 1ytrA5 LEU 20 HA -0.22 0.12 0.70 -0.75 4.35 4.20 1ytrA5 LEU 20 HB3 -0.25 0.03 0.10 -0.04 1.64 1.48 1ytrA5 LEU 20 HG -0.89 0.26 -0.05 -0.04 1.64 0.92 1ytrA5 LEU 20 HD13 -1.83 -0.04 -0.06 -0.04 0.93 -1.03 1ytrA5 LEU 20 HD23 -0.37 -0.03 0.02 -0.04 0.89 0.47 1ytrA5 LEU 20 HB2 -0.31 -0.04 0.10 -0.04 1.64 1.36 1ytrA5 PHE 21 H -0.01 0.39 -0.24 -0.55 8.34 7.92 1ytrA5 PHE 21 HA -0.32 0.01 0.55 -0.75 4.62 4.11 1ytrA5 PHE 21 HB3 0.04 -0.00 -0.01 -0.04 3.06 3.04 1ytrA5 PHE 21 HD2 0.08 -0.00 -0.05 -0.04 7.28 7.26 1ytrA5 PHE 21 HE2 0.34 0.01 -0.23 -0.04 7.38 7.47 1ytrA5 PHE 21 HZ 0.19 -0.00 -0.04 -0.04 7.32 7.43 1ytrA5 PHE 21 HB2 -0.08 0.18 0.31 -0.04 3.15 3.52 1ytrA5 LYS 22 H -0.02 0.26 -0.56 -0.55 8.42 7.55 1ytrA5 LYS 22 HA 0.06 0.00 0.26 -0.75 4.32 3.90 1ytrA5 LYS 22 HB3 -0.01 0.12 0.08 -0.04 1.79 1.95 1ytrA5 LYS 22 HG3 -0.01 -0.05 -0.05 -0.04 1.46 1.31 1ytrA5 LYS 22 HD3 -0.11 -0.19 -0.16 -0.04 1.68 1.18 1ytrA5 LYS 22 HE3 -0.04 -0.03 -0.08 -0.04 2.99 2.81 1ytrA5 LYS 22 HB2 0.01 -0.04 0.08 -0.04 1.87 1.87 1ytrA5 LYS 22 HG2 -0.01 0.04 -0.51 -0.04 1.46 0.94 1ytrA5 LYS 22 HD2 -0.06 0.23 0.16 -0.04 1.69 1.98 1ytrA5 LYS 22 HE2 -0.10 0.00 0.06 -0.04 2.99 2.91 1ytrA5 LYS 23 H -0.09 0.16 -0.76 -0.55 8.42 7.18 1ytrA5 LYS 23 HA 0.06 0.15 0.77 -0.75 4.32 4.55 1ytrA5 LYS 23 HB3 0.03 -0.04 -0.01 -0.04 1.79 1.72 1ytrA5 LYS 23 HG3 -0.24 -0.02 0.19 -0.04 1.46 1.35 1ytrA5 LYS 23 HD3 0.39 -0.02 -0.06 -0.04 1.68 1.95 1ytrA5 LYS 23 HE3 0.14 -0.04 0.01 -0.04 2.99 3.05 1ytrA5 LYS 23 HB2 0.13 -0.02 0.02 -0.04 1.87 1.95 1ytrA5 LYS 23 HG2 -0.13 -0.02 0.08 -0.04 1.46 1.35 1ytrA5 LYS 23 HD2 0.15 -0.02 0.03 -0.04 1.69 1.81 1ytrA5 LYS 23 HE2 0.01 -0.00 0.02 -0.04 2.99 2.98 1ytrA5 TRP 24 H -0.03 -0.06 0.04 -0.55 7.97 7.37 1ytrA5 TRP 24 HA -0.19 0.04 0.54 -0.75 4.62 4.26 1ytrA5 TRP 24 HB3 -0.74 0.04 0.10 -0.04 3.23 2.59 1ytrA5 TRP 24 HD1 -0.12 -0.04 -0.17 -0.04 7.22 6.85 1ytrA5 TRP 24 HE1 -0.06 -0.02 -0.01 -0.04 10.20 10.07 1ytrA5 TRP 24 HE3 -0.66 0.00 -0.00 -0.04 7.59 6.90 1ytrA5 TRP 24 HZ2 -0.02 -0.01 -0.01 -0.04 7.44 7.36 1ytrA5 TRP 24 HZ3 0.12 -0.04 -0.03 -0.04 7.13 7.15 1ytrA5 TRP 24 HH2 0.02 -0.03 -0.02 -0.04 7.19 7.12 1ytrA5 TRP 24 HB2 -1.14 -0.16 0.30 -0.04 3.23 2.18 1ytrA5 GLY 25 H -0.02 0.04 0.19 -0.55 8.43 8.10 1ytrA5 GLY 25 HA2 0.43 -0.03 0.25 -0.51 4.01 4.15 1ytrA5 GLY 25 HA3 0.21 0.17 0.46 -0.51 4.01 4.34 1ytrA5 TRP 26 H 0.50 0.14 0.02 -0.55 7.97 8.08 1ytrA5 TRP 26 HA 0.30 0.06 0.15 -0.75 4.62 4.36 1ytrA5 TRP 26 HB3 0.09 0.03 0.06 -0.04 3.23 3.36 1ytrA5 TRP 26 HD1 0.11 -0.03 -0.05 -0.04 7.22 7.21 1ytrA5 TRP 26 HE1 -0.01 -0.01 -0.02 -0.04 10.20 10.12 1ytrA5 TRP 26 HE3 0.04 0.01 0.01 -0.04 7.59 7.62 1ytrA5 TRP 26 HZ2 0.00 -0.01 -0.00 -0.04 7.44 7.39 1ytrA5 TRP 26 HZ3 0.02 -0.00 0.00 -0.04 7.13 7.11 1ytrA5 TRP 26 HH2 0.01 -0.01 -0.00 -0.04 7.19 7.15 1ytrA5 TRP 26 HB2 0.10 0.01 0.09 -0.04 3.23 3.39