============================================================================= 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 -4.996 5.640 6.138 -99.200 -91.000 PHE 21 1.000 4.603 1.782 4.566 -99.200 -91.000 TRP 24 1.040 6.788 4.768 0.886 -99.200 -91.000 TRP6 24 1.020 4.487 4.653 1.340 -99.200 -91.000 TRP 26 1.040 14.177 10.969 9.064 -99.200 -91.000 TRP6 26 1.020 12.595 12.650 9.495 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ytrA3 LYS 1 HA 0.01 -0.07 0.15 -0.75 4.32 3.65 1ytrA3 LYS 1 HB3 0.01 -0.00 0.12 -0.04 1.79 1.87 1ytrA3 LYS 1 HG3 0.01 -0.02 -0.01 -0.04 1.46 1.41 1ytrA3 LYS 1 HD3 0.01 -0.00 0.03 -0.04 1.68 1.67 1ytrA3 LYS 1 HE3 0.01 0.01 0.07 -0.04 2.99 3.04 1ytrA3 LYS 1 HB2 0.01 -0.01 0.06 -0.04 1.87 1.89 1ytrA3 LYS 1 HG2 0.01 0.00 0.01 -0.04 1.46 1.44 1ytrA3 LYS 1 HD2 0.01 -0.01 0.01 -0.04 1.69 1.66 1ytrA3 LYS 1 HE2 0.00 -0.00 0.03 -0.04 2.99 2.98 1ytrA3 SER 2 H 0.03 0.13 -0.06 -0.55 8.46 8.01 1ytrA3 SER 2 HA 0.03 0.00 0.41 -0.75 4.49 4.18 1ytrA3 SER 2 HB3 0.03 -0.02 -0.06 -0.04 3.93 3.83 1ytrA3 SER 2 HB2 0.02 0.24 0.10 -0.04 3.95 4.27 1ytrA3 SER 3 H 0.05 0.28 0.13 -0.55 8.46 8.37 1ytrA3 SER 3 HA 0.16 0.17 0.80 -0.75 4.49 4.87 1ytrA3 SER 3 HB3 0.04 0.08 -0.09 -0.04 3.93 3.92 1ytrA3 SER 3 HB2 0.04 -0.02 0.01 -0.04 3.95 3.94 1ytrA3 ALA 4 H 0.35 0.19 -0.05 -0.55 8.40 8.34 1ytrA3 ALA 4 HA 0.14 0.08 0.43 -0.75 4.34 4.23 1ytrA3 ALA 4 HB3 0.07 0.03 0.02 -0.04 1.41 1.48 1ytrA3 TYR 5 H 0.31 0.24 0.03 -0.55 8.29 8.31 1ytrA3 TYR 5 HA 0.08 0.18 0.88 -0.75 4.56 4.95 1ytrA3 TYR 5 HB3 0.06 0.02 0.22 -0.04 2.98 3.23 1ytrA3 TYR 5 HD2 0.05 -0.18 -0.13 -0.04 7.15 6.85 1ytrA3 TYR 5 HE2 0.05 0.02 -0.00 -0.04 6.85 6.87 1ytrA3 TYR 5 HB2 0.04 0.03 0.17 -0.04 3.06 3.26 1ytrA3 SER 6 H 0.10 0.16 -0.35 -0.55 8.46 7.82 1ytrA3 SER 6 HA 0.07 0.02 0.28 -0.75 4.49 4.10 1ytrA3 SER 6 HB3 0.06 -0.23 0.11 -0.04 3.93 3.83 1ytrA3 SER 6 HB2 0.09 0.25 -0.17 -0.04 3.95 4.08 1ytrA3 LEU 7 H 0.05 -0.03 0.13 -0.55 8.37 7.98 1ytrA3 LEU 7 HA 0.05 0.24 0.79 -0.75 4.35 4.68 1ytrA3 LEU 7 HB3 0.03 0.03 -0.00 -0.04 1.64 1.66 1ytrA3 LEU 7 HG 0.03 -0.25 0.12 -0.04 1.64 1.51 1ytrA3 LEU 7 HD13 0.02 0.02 -0.09 -0.04 0.93 0.84 1ytrA3 LEU 7 HD23 0.03 -0.00 0.01 -0.04 0.89 0.89 1ytrA3 LEU 7 HB2 0.03 0.09 -0.05 -0.04 1.64 1.67 1ytrA3 GLN 8 H 0.04 -0.11 0.06 -0.55 8.47 7.91 1ytrA3 GLN 8 HA 0.03 -0.17 0.36 -0.75 4.36 3.82 1ytrA3 GLN 8 HB3 0.03 0.08 -0.03 -0.04 2.02 2.06 1ytrA3 GLN 8 HG3 0.03 -0.19 -0.04 -0.04 2.39 2.15 1ytrA3 GLN 8 HE21 0.06 0.00 -0.04 -0.04 6.97 6.95 1ytrA3 GLN 8 HE22 0.08 0.04 -0.08 -0.04 7.69 7.68 1ytrA3 GLN 8 HB2 0.05 0.20 -0.51 -0.04 2.15 1.85 1ytrA3 GLN 8 HG2 0.04 0.06 -0.07 -0.04 2.40 2.39 1ytrA3 MET 9 H 0.02 -0.14 0.12 -0.55 8.47 7.92 1ytrA3 MET 9 HA 0.01 0.36 0.96 -0.75 4.52 5.10 1ytrA3 MET 9 HB3 0.01 -0.00 -0.07 -0.04 2.03 1.93 1ytrA3 MET 9 HG3 0.01 -0.27 0.12 -0.04 2.56 2.37 1ytrA3 MET 9 HE3 0.01 0.00 -0.02 -0.04 2.10 2.04 1ytrA3 MET 9 HB2 0.01 0.07 0.05 -0.04 2.15 2.24 1ytrA3 MET 9 HG2 0.01 0.03 -0.00 -0.04 2.63 2.63 1ytrA3 GLY 10 H 0.01 -0.19 0.06 -0.55 8.43 7.77 1ytrA3 GLY 10 HA2 0.01 0.30 0.81 -0.51 4.01 4.62 1ytrA3 GLY 10 HA3 0.01 -0.12 0.40 -0.51 4.01 3.78 1ytrA3 ALA 11 H 0.01 -0.08 0.05 -0.55 8.40 7.83 1ytrA3 ALA 11 HA 0.01 0.17 0.42 -0.75 4.34 4.18 1ytrA3 ALA 11 HB3 0.00 0.05 -0.07 -0.04 1.41 1.35 1ytrA3 THR 12 H 0.00 0.24 0.14 -0.55 8.28 8.12 1ytrA3 THR 12 HA -0.00 0.13 0.40 -0.75 4.39 4.17 1ytrA3 THR 12 HB -0.00 0.09 0.06 -0.04 4.32 4.43 1ytrA3 THR 12 HG23 -0.00 0.04 0.10 -0.04 1.22 1.32 1ytrA3 ALA 13 H -0.00 -0.01 -0.20 -0.55 8.40 7.65 1ytrA3 ALA 13 HA -0.01 0.08 0.34 -0.75 4.34 4.01 1ytrA3 ALA 13 HB3 0.00 -0.00 0.04 -0.04 1.41 1.41 1ytrA3 ILE 14 H 0.01 0.46 -0.32 -0.55 8.25 7.84 1ytrA3 ILE 14 HA 0.01 -0.01 0.34 -0.75 4.18 3.77 1ytrA3 ILE 14 HB 0.01 0.11 0.12 -0.04 1.89 2.08 1ytrA3 ILE 14 HG13 0.02 -0.11 0.09 -0.04 1.21 1.16 1ytrA3 ILE 14 HG23 0.02 -0.00 -0.06 -0.04 0.93 0.85 1ytrA3 ILE 14 HD13 0.02 0.02 -0.01 -0.04 0.88 0.87 1ytrA3 ILE 14 HG12 0.03 -0.05 0.02 -0.04 1.49 1.44 1ytrA3 LYS 15 H -0.01 0.53 -0.06 -0.55 8.42 8.32 1ytrA3 LYS 15 HA -0.03 0.03 0.45 -0.75 4.32 4.03 1ytrA3 LYS 15 HB3 -0.01 -0.02 0.18 -0.04 1.79 1.90 1ytrA3 LYS 15 HG3 -0.01 0.03 0.05 -0.04 1.46 1.48 1ytrA3 LYS 15 HD3 -0.02 -0.03 -0.21 -0.04 1.68 1.38 1ytrA3 LYS 15 HE3 -0.02 0.01 -0.07 -0.04 2.99 2.87 1ytrA3 LYS 15 HB2 -0.02 -0.02 0.11 -0.04 1.87 1.90 1ytrA3 LYS 15 HG2 -0.01 -0.07 0.02 -0.04 1.46 1.36 1ytrA3 LYS 15 HD2 -0.02 -0.02 -0.66 -0.04 1.69 0.94 1ytrA3 LYS 15 HE2 -0.01 -0.03 -0.06 -0.04 2.99 2.85 1ytrA3 GLN 16 H -0.02 0.29 -0.13 -0.55 8.47 8.06 1ytrA3 GLN 16 HA -0.03 -0.01 0.38 -0.75 4.36 3.95 1ytrA3 GLN 16 HB3 -0.03 -0.03 0.08 -0.04 2.02 1.99 1ytrA3 GLN 16 HG3 -0.01 -0.01 -0.00 -0.04 2.39 2.32 1ytrA3 GLN 16 HE21 -0.01 0.03 -0.01 -0.04 6.97 6.93 1ytrA3 GLN 16 HE22 -0.01 0.01 -0.01 -0.04 7.69 7.64 1ytrA3 GLN 16 HB2 -0.02 0.15 0.14 -0.04 2.15 2.38 1ytrA3 GLN 16 HG2 -0.02 0.00 0.01 -0.04 2.40 2.36 1ytrA3 VAL 17 H -0.02 0.50 -0.52 -0.55 8.24 7.64 1ytrA3 VAL 17 HA -0.08 -0.02 0.36 -0.75 4.13 3.64 1ytrA3 VAL 17 HB -0.01 0.19 0.19 -0.04 2.12 2.45 1ytrA3 VAL 17 HG13 0.07 -0.03 -0.03 -0.04 0.97 0.95 1ytrA3 VAL 17 HG23 0.01 -0.05 0.08 -0.04 0.95 0.95 1ytrA3 LYS 18 H -0.05 0.51 -0.12 -0.55 8.42 8.21 1ytrA3 LYS 18 HA -0.06 0.04 0.47 -0.75 4.32 4.02 1ytrA3 LYS 18 HB3 -0.07 0.20 0.22 -0.04 1.79 2.10 1ytrA3 LYS 18 HG3 -0.06 -0.02 -0.02 -0.04 1.46 1.33 1ytrA3 LYS 18 HD3 -0.03 -0.04 -0.22 -0.04 1.68 1.35 1ytrA3 LYS 18 HE3 -0.04 0.01 0.03 -0.04 2.99 2.95 1ytrA3 LYS 18 HB2 -0.14 -0.02 0.12 -0.04 1.87 1.78 1ytrA3 LYS 18 HG2 -0.04 -0.04 -0.20 -0.04 1.46 1.14 1ytrA3 LYS 18 HD2 -0.04 0.02 -0.03 -0.04 1.69 1.60 1ytrA3 LYS 18 HE2 -0.03 -0.02 -0.03 -0.04 2.99 2.87 1ytrA3 LYS 19 H -0.05 0.28 -0.27 -0.55 8.42 7.83 1ytrA3 LYS 19 HA -0.03 0.04 0.46 -0.75 4.32 4.03 1ytrA3 LYS 19 HB3 -0.04 0.06 0.24 -0.04 1.79 2.00 1ytrA3 LYS 19 HG3 -0.03 -0.06 0.02 -0.04 1.46 1.34 1ytrA3 LYS 19 HD3 -0.07 -0.05 -0.29 -0.04 1.68 1.23 1ytrA3 LYS 19 HE3 -0.05 -0.04 -0.05 -0.04 2.99 2.81 1ytrA3 LYS 19 HB2 -0.03 -0.05 0.12 -0.04 1.87 1.86 1ytrA3 LYS 19 HG2 -0.05 -0.02 0.02 -0.04 1.46 1.37 1ytrA3 LYS 19 HD2 -0.08 0.32 -0.16 -0.04 1.69 1.74 1ytrA3 LYS 19 HE2 -0.04 -0.07 0.03 -0.04 2.99 2.87 1ytrA3 LEU 20 H -0.13 0.40 -0.46 -0.55 8.37 7.64 1ytrA3 LEU 20 HA -0.21 0.11 0.71 -0.75 4.35 4.21 1ytrA3 LEU 20 HB3 -0.21 0.02 0.09 -0.04 1.64 1.50 1ytrA3 LEU 20 HG -0.80 0.27 -0.06 -0.04 1.64 1.01 1ytrA3 LEU 20 HD13 -1.38 -0.03 -0.06 -0.04 0.93 -0.57 1ytrA3 LEU 20 HD23 -0.25 -0.04 0.01 -0.04 0.89 0.57 1ytrA3 LEU 20 HB2 -0.26 -0.06 0.11 -0.04 1.64 1.39 1ytrA3 PHE 21 H -0.07 0.30 -0.27 -0.55 8.34 7.75 1ytrA3 PHE 21 HA -0.64 0.01 0.63 -0.75 4.62 3.87 1ytrA3 PHE 21 HB3 -0.05 0.02 0.01 -0.04 3.06 2.99 1ytrA3 PHE 21 HD2 -0.11 0.13 -0.06 -0.04 7.28 7.20 1ytrA3 PHE 21 HE2 0.19 -0.02 -0.04 -0.04 7.38 7.47 1ytrA3 PHE 21 HZ 0.36 -0.01 -0.02 -0.04 7.32 7.61 1ytrA3 PHE 21 HB2 -0.19 0.07 0.31 -0.04 3.15 3.30 1ytrA3 LYS 22 H -0.04 0.23 -0.35 -0.55 8.42 7.70 1ytrA3 LYS 22 HA 0.06 0.04 0.33 -0.75 4.32 4.00 1ytrA3 LYS 22 HB3 -0.01 0.06 0.12 -0.04 1.79 1.92 1ytrA3 LYS 22 HG3 -0.01 -0.08 -0.02 -0.04 1.46 1.31 1ytrA3 LYS 22 HD3 -0.08 -0.14 -0.09 -0.04 1.68 1.33 1ytrA3 LYS 22 HE3 -0.01 -0.01 -0.20 -0.04 2.99 2.72 1ytrA3 LYS 22 HB2 0.01 -0.06 0.11 -0.04 1.87 1.90 1ytrA3 LYS 22 HG2 0.00 0.02 -0.47 -0.04 1.46 0.97 1ytrA3 LYS 22 HD2 -0.04 0.11 0.13 -0.04 1.69 1.84 1ytrA3 LYS 22 HE2 -0.06 -0.03 -0.03 -0.04 2.99 2.84 1ytrA3 LYS 23 H -0.09 0.06 -0.83 -0.55 8.42 7.00 1ytrA3 LYS 23 HA 0.05 0.13 0.74 -0.75 4.32 4.49 1ytrA3 LYS 23 HB3 0.00 -0.05 -0.01 -0.04 1.79 1.68 1ytrA3 LYS 23 HG3 -0.17 -0.02 0.15 -0.04 1.46 1.37 1ytrA3 LYS 23 HD3 0.07 -0.02 0.04 -0.04 1.68 1.73 1ytrA3 LYS 23 HE3 0.33 0.08 -0.30 -0.04 2.99 3.05 1ytrA3 LYS 23 HB2 0.08 -0.05 0.02 -0.04 1.87 1.87 1ytrA3 LYS 23 HG2 -0.16 -0.00 0.09 -0.04 1.46 1.35 1ytrA3 LYS 23 HD2 0.04 -0.07 0.01 -0.04 1.69 1.63 1ytrA3 LYS 23 HE2 0.42 -0.05 -0.06 -0.04 2.99 3.26 1ytrA3 TRP 24 H 0.04 -0.04 -0.01 -0.55 7.97 7.42 1ytrA3 TRP 24 HA -0.10 0.01 0.47 -0.75 4.62 4.25 1ytrA3 TRP 24 HB3 -0.25 -0.06 0.10 -0.04 3.23 2.98 1ytrA3 TRP 24 HD1 -0.15 -0.03 -0.10 -0.04 7.22 6.91 1ytrA3 TRP 24 HE1 -0.15 -0.04 0.00 -0.04 10.20 9.98 1ytrA3 TRP 24 HE3 -2.23 0.00 0.01 -0.04 7.59 5.33 1ytrA3 TRP 24 HZ2 -0.15 -0.03 -0.01 -0.04 7.44 7.21 1ytrA3 TRP 24 HZ3 -0.34 -0.02 -0.02 -0.04 7.13 6.71 1ytrA3 TRP 24 HH2 -0.14 -0.04 -0.01 -0.04 7.19 6.96 1ytrA3 TRP 24 HB2 -0.36 0.03 0.21 -0.04 3.23 3.07 1ytrA3 GLY 25 H 0.11 0.18 0.25 -0.55 8.43 8.42 1ytrA3 GLY 25 HA2 0.21 -0.04 0.27 -0.51 4.01 3.94 1ytrA3 GLY 25 HA3 0.17 0.22 0.61 -0.51 4.01 4.50 1ytrA3 TRP 26 H 0.26 0.17 0.05 -0.55 7.97 7.91 1ytrA3 TRP 26 HA 0.01 0.25 0.70 -0.75 4.62 4.82 1ytrA3 TRP 26 HB3 0.02 -0.00 0.04 -0.04 3.23 3.25 1ytrA3 TRP 26 HD1 0.01 -0.00 0.05 -0.04 7.22 7.23 1ytrA3 TRP 26 HE1 -0.00 -0.01 0.02 -0.04 10.20 10.17 1ytrA3 TRP 26 HE3 -0.01 0.00 -0.02 -0.04 7.59 7.51 1ytrA3 TRP 26 HZ2 -0.01 -0.01 0.01 -0.04 7.44 7.39 1ytrA3 TRP 26 HZ3 -0.02 -0.00 -0.00 -0.04 7.13 7.07 1ytrA3 TRP 26 HH2 -0.01 -0.01 0.00 -0.04 7.19 7.14 1ytrA3 TRP 26 HB2 0.01 0.04 -0.15 -0.04 3.23 3.09