============================================================================= 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 -3.764 7.087 1.541 -99.200 -91.000 PHE 21 1.000 5.866 -1.144 5.193 -99.200 -91.000 TRP 24 1.040 6.803 3.853 5.022 -99.200 -91.000 TRP6 24 1.020 4.692 3.150 5.774 -99.200 -91.000 TRP 26 1.040 16.792 5.109 7.804 -99.200 -91.000 TRP6 26 1.020 17.656 7.153 8.574 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ytrA2 LYS 1 HA 0.04 -0.08 0.24 -0.75 4.32 3.77 1ytrA2 LYS 1 HB3 0.00 -0.02 0.04 -0.04 1.79 1.78 1ytrA2 LYS 1 HG3 0.01 -0.00 0.03 -0.04 1.46 1.46 1ytrA2 LYS 1 HD3 -0.02 -0.01 -0.02 -0.04 1.68 1.59 1ytrA2 LYS 1 HE3 -0.01 0.01 0.01 -0.04 2.99 2.95 1ytrA2 LYS 1 HB2 0.01 -0.01 0.07 -0.04 1.87 1.89 1ytrA2 LYS 1 HG2 0.01 -0.00 -0.03 -0.04 1.46 1.39 1ytrA2 LYS 1 HD2 -0.01 -0.00 0.00 -0.04 1.69 1.64 1ytrA2 LYS 1 HE2 -0.03 -0.00 -0.00 -0.04 2.99 2.92 1ytrA2 SER 2 H 0.07 0.27 0.18 -0.55 8.46 8.43 1ytrA2 SER 2 HA 0.00 0.08 0.46 -0.75 4.49 4.28 1ytrA2 SER 2 HB3 -0.13 -0.06 -0.05 -0.04 3.93 3.64 1ytrA2 SER 2 HB2 -0.07 0.01 -0.21 -0.04 3.95 3.64 1ytrA2 SER 3 H -0.00 0.20 0.03 -0.55 8.46 8.14 1ytrA2 SER 3 HA 0.19 0.22 1.00 -0.75 4.49 5.14 1ytrA2 SER 3 HB3 0.11 0.00 0.20 -0.04 3.93 4.21 1ytrA2 SER 3 HB2 0.08 -0.02 0.06 -0.04 3.95 4.04 1ytrA2 ALA 4 H -0.33 0.32 -0.09 -0.55 8.40 7.75 1ytrA2 ALA 4 HA 0.03 0.04 0.39 -0.75 4.34 4.04 1ytrA2 ALA 4 HB3 -0.09 0.05 -0.01 -0.04 1.41 1.32 1ytrA2 TYR 5 H 0.10 0.12 -0.01 -0.55 8.29 7.96 1ytrA2 TYR 5 HA 0.01 0.19 0.53 -0.75 4.56 4.54 1ytrA2 TYR 5 HB3 0.00 0.04 0.18 -0.04 2.98 3.16 1ytrA2 TYR 5 HD2 0.02 -0.07 -0.14 -0.04 7.15 6.92 1ytrA2 TYR 5 HE2 0.04 0.03 0.01 -0.04 6.85 6.89 1ytrA2 TYR 5 HB2 0.01 -0.06 0.05 -0.04 3.06 3.02 1ytrA2 SER 6 H 0.02 0.23 -0.04 -0.55 8.46 8.13 1ytrA2 SER 6 HA 0.03 0.08 0.33 -0.75 4.49 4.17 1ytrA2 SER 6 HB3 0.03 -0.04 0.10 -0.04 3.93 3.98 1ytrA2 SER 6 HB2 0.05 0.09 0.39 -0.04 3.95 4.45 1ytrA2 LEU 7 H 0.09 0.26 -0.81 -0.55 8.37 7.36 1ytrA2 LEU 7 HA 0.03 -0.14 0.35 -0.75 4.35 3.84 1ytrA2 LEU 7 HB3 0.07 0.09 -0.01 -0.04 1.64 1.75 1ytrA2 LEU 7 HG 0.05 0.08 -0.20 -0.04 1.64 1.54 1ytrA2 LEU 7 HD13 0.06 0.01 -0.13 -0.04 0.93 0.83 1ytrA2 LEU 7 HD23 0.11 -0.02 -0.00 -0.04 0.89 0.93 1ytrA2 LEU 7 HB2 0.04 -0.11 -0.09 -0.04 1.64 1.44 1ytrA2 GLN 8 H 0.02 -0.23 0.31 -0.55 8.47 8.02 1ytrA2 GLN 8 HA 0.02 0.11 0.43 -0.75 4.36 4.17 1ytrA2 GLN 8 HB3 0.02 0.10 -0.30 -0.04 2.02 1.80 1ytrA2 GLN 8 HG3 0.01 0.04 -0.17 -0.04 2.39 2.22 1ytrA2 GLN 8 HE21 0.01 -0.01 -0.05 -0.04 6.97 6.88 1ytrA2 GLN 8 HE22 0.00 0.01 -0.03 -0.04 7.69 7.63 1ytrA2 GLN 8 HB2 0.01 0.02 0.07 -0.04 2.15 2.21 1ytrA2 GLN 8 HG2 0.01 0.18 0.05 -0.04 2.40 2.60 1ytrA2 MET 9 H 0.01 0.07 0.29 -0.55 8.47 8.29 1ytrA2 MET 9 HA 0.01 0.30 1.00 -0.75 4.52 5.08 1ytrA2 MET 9 HB3 0.01 0.03 0.05 -0.04 2.03 2.08 1ytrA2 MET 9 HG3 0.01 0.03 -0.01 -0.04 2.56 2.54 1ytrA2 MET 9 HE3 0.01 0.01 0.02 -0.04 2.10 2.09 1ytrA2 MET 9 HB2 0.01 0.05 0.12 -0.04 2.15 2.28 1ytrA2 MET 9 HG2 0.01 -0.06 -0.03 -0.04 2.63 2.51 1ytrA2 GLY 10 H 0.01 -0.21 0.13 -0.55 8.43 7.81 1ytrA2 GLY 10 HA2 0.01 0.16 0.39 -0.51 4.01 4.06 1ytrA2 GLY 10 HA3 0.01 -0.14 0.40 -0.51 4.01 3.77 1ytrA2 ALA 11 H 0.00 -0.13 0.08 -0.55 8.40 7.81 1ytrA2 ALA 11 HA 0.00 0.20 0.46 -0.75 4.34 4.25 1ytrA2 ALA 11 HB3 -0.00 0.06 -0.07 -0.04 1.41 1.36 1ytrA2 THR 12 H -0.00 0.20 0.16 -0.55 8.28 8.10 1ytrA2 THR 12 HA -0.01 0.15 0.43 -0.75 4.39 4.21 1ytrA2 THR 12 HB -0.00 -0.05 0.16 -0.04 4.32 4.39 1ytrA2 THR 12 HG23 -0.01 0.03 -0.04 -0.04 1.22 1.16 1ytrA2 ALA 13 H -0.00 -0.01 -0.09 -0.55 8.40 7.75 1ytrA2 ALA 13 HA -0.01 0.12 0.33 -0.75 4.34 4.03 1ytrA2 ALA 13 HB3 0.01 0.00 0.03 -0.04 1.41 1.41 1ytrA2 ILE 14 H 0.00 0.09 -0.43 -0.55 8.25 7.37 1ytrA2 ILE 14 HA 0.01 0.02 0.29 -0.75 4.18 3.75 1ytrA2 ILE 14 HB -0.00 0.30 0.10 -0.04 1.89 2.25 1ytrA2 ILE 14 HG13 0.02 -0.12 -0.10 -0.04 1.21 0.97 1ytrA2 ILE 14 HG23 -0.00 0.01 -0.14 -0.04 0.93 0.75 1ytrA2 ILE 14 HD13 0.01 -0.03 -0.18 -0.04 0.88 0.63 1ytrA2 ILE 14 HG12 0.01 0.08 -0.07 -0.04 1.49 1.47 1ytrA2 LYS 15 H -0.01 0.33 -0.16 -0.55 8.42 8.02 1ytrA2 LYS 15 HA -0.03 0.01 0.41 -0.75 4.32 3.95 1ytrA2 LYS 15 HB3 -0.02 0.15 0.19 -0.04 1.79 2.08 1ytrA2 LYS 15 HG3 -0.02 -0.00 0.02 -0.04 1.46 1.41 1ytrA2 LYS 15 HD3 -0.03 -0.07 -0.39 -0.04 1.68 1.15 1ytrA2 LYS 15 HE3 -0.02 0.01 -0.04 -0.04 2.99 2.91 1ytrA2 LYS 15 HB2 -0.02 -0.03 0.14 -0.04 1.87 1.92 1ytrA2 LYS 15 HG2 -0.03 -0.03 0.07 -0.04 1.46 1.44 1ytrA2 LYS 15 HD2 -0.02 0.02 -0.20 -0.04 1.69 1.44 1ytrA2 LYS 15 HE2 -0.02 0.01 -0.06 -0.04 2.99 2.88 1ytrA2 GLN 16 H -0.02 0.40 -0.17 -0.55 8.47 8.12 1ytrA2 GLN 16 HA -0.04 -0.01 0.38 -0.75 4.36 3.93 1ytrA2 GLN 16 HB3 -0.03 -0.07 0.19 -0.04 2.02 2.06 1ytrA2 GLN 16 HG3 -0.08 -0.05 -0.33 -0.04 2.39 1.89 1ytrA2 GLN 16 HE21 -0.10 0.03 -0.07 -0.04 6.97 6.78 1ytrA2 GLN 16 HE22 -0.06 -0.00 -0.01 -0.04 7.69 7.58 1ytrA2 GLN 16 HB2 -0.05 -0.04 0.09 -0.04 2.15 2.11 1ytrA2 GLN 16 HG2 -0.04 0.10 -0.06 -0.04 2.40 2.36 1ytrA2 VAL 17 H -0.03 0.49 -0.27 -0.55 8.24 7.88 1ytrA2 VAL 17 HA -0.11 -0.01 0.36 -0.75 4.13 3.62 1ytrA2 VAL 17 HB 0.00 0.22 0.16 -0.04 2.12 2.46 1ytrA2 VAL 17 HG13 0.09 -0.02 -0.05 -0.04 0.97 0.94 1ytrA2 VAL 17 HG23 0.02 -0.05 0.03 -0.04 0.95 0.91 1ytrA2 LYS 18 H -0.04 0.46 -0.22 -0.55 8.42 8.07 1ytrA2 LYS 18 HA -0.01 0.03 0.46 -0.75 4.32 4.05 1ytrA2 LYS 18 HB3 -0.05 0.21 0.23 -0.04 1.79 2.13 1ytrA2 LYS 18 HG3 -0.05 -0.03 -0.02 -0.04 1.46 1.32 1ytrA2 LYS 18 HD3 -0.03 -0.05 -0.21 -0.04 1.68 1.35 1ytrA2 LYS 18 HE3 -0.03 -0.05 -0.04 -0.04 2.99 2.83 1ytrA2 LYS 18 HB2 -0.11 -0.04 0.11 -0.04 1.87 1.79 1ytrA2 LYS 18 HG2 -0.03 -0.05 -0.21 -0.04 1.46 1.13 1ytrA2 LYS 18 HD2 -0.04 0.10 0.01 -0.04 1.69 1.72 1ytrA2 LYS 18 HE2 -0.03 -0.02 0.04 -0.04 2.99 2.93 1ytrA2 LYS 19 H -0.05 0.35 -0.19 -0.55 8.42 7.97 1ytrA2 LYS 19 HA -0.04 0.03 0.45 -0.75 4.32 4.01 1ytrA2 LYS 19 HB3 -0.06 0.08 0.25 -0.04 1.79 2.02 1ytrA2 LYS 19 HG3 -0.05 -0.06 0.01 -0.04 1.46 1.32 1ytrA2 LYS 19 HD3 -0.11 -0.06 -0.30 -0.04 1.68 1.17 1ytrA2 LYS 19 HE3 -0.06 -0.07 0.03 -0.04 2.99 2.84 1ytrA2 LYS 19 HB2 -0.04 -0.06 0.12 -0.04 1.87 1.85 1ytrA2 LYS 19 HG2 -0.06 -0.03 0.02 -0.04 1.46 1.34 1ytrA2 LYS 19 HD2 -0.11 0.31 -0.15 -0.04 1.69 1.70 1ytrA2 LYS 19 HE2 -0.07 -0.04 -0.03 -0.04 2.99 2.82 1ytrA2 LEU 20 H -0.16 0.38 -0.51 -0.55 8.37 7.54 1ytrA2 LEU 20 HA -0.24 0.11 0.71 -0.75 4.35 4.18 1ytrA2 LEU 20 HB3 -0.27 0.01 0.09 -0.04 1.64 1.43 1ytrA2 LEU 20 HG -0.87 0.28 -0.04 -0.04 1.64 0.97 1ytrA2 LEU 20 HD13 -1.66 -0.03 -0.09 -0.04 0.93 -0.89 1ytrA2 LEU 20 HD23 -0.34 -0.04 0.01 -0.04 0.89 0.48 1ytrA2 LEU 20 HB2 -0.32 -0.05 0.10 -0.04 1.64 1.33 1ytrA2 PHE 21 H -0.08 0.31 -0.21 -0.55 8.34 7.81 1ytrA2 PHE 21 HA -0.54 -0.01 0.63 -0.75 4.62 3.95 1ytrA2 PHE 21 HB3 -0.03 0.04 -0.00 -0.04 3.06 3.02 1ytrA2 PHE 21 HD2 -0.06 0.13 -0.08 -0.04 7.28 7.22 1ytrA2 PHE 21 HE2 0.20 -0.03 -0.05 -0.04 7.38 7.46 1ytrA2 PHE 21 HZ 0.38 -0.02 -0.03 -0.04 7.32 7.62 1ytrA2 PHE 21 HB2 -0.18 0.06 0.30 -0.04 3.15 3.28 1ytrA2 LYS 22 H -0.03 0.23 -0.35 -0.55 8.42 7.72 1ytrA2 LYS 22 HA 0.07 0.03 0.32 -0.75 4.32 3.98 1ytrA2 LYS 22 HB3 -0.01 0.05 0.12 -0.04 1.79 1.91 1ytrA2 LYS 22 HG3 -0.02 -0.06 -0.01 -0.04 1.46 1.33 1ytrA2 LYS 22 HD3 -0.05 -0.07 -0.16 -0.04 1.68 1.36 1ytrA2 LYS 22 HE3 -0.10 -0.09 0.14 -0.04 2.99 2.91 1ytrA2 LYS 22 HB2 0.01 -0.06 0.10 -0.04 1.87 1.89 1ytrA2 LYS 22 HG2 -0.00 -0.01 -0.38 -0.04 1.46 1.03 1ytrA2 LYS 22 HD2 -0.09 -0.08 -0.20 -0.04 1.69 1.27 1ytrA2 LYS 22 HE2 -0.06 0.02 0.13 -0.04 2.99 3.03 1ytrA2 LYS 23 H -0.03 0.05 -0.83 -0.55 8.42 7.05 1ytrA2 LYS 23 HA 0.04 0.14 0.75 -0.75 4.32 4.50 1ytrA2 LYS 23 HB3 -0.00 -0.04 -0.03 -0.04 1.79 1.68 1ytrA2 LYS 23 HG3 0.00 0.05 0.12 -0.04 1.46 1.59 1ytrA2 LYS 23 HD3 0.20 -0.05 -0.09 -0.04 1.68 1.70 1ytrA2 LYS 23 HE3 0.01 -0.01 0.01 -0.04 2.99 2.95 1ytrA2 LYS 23 HB2 0.04 -0.06 0.00 -0.04 1.87 1.82 1ytrA2 LYS 23 HG2 -0.06 -0.02 0.04 -0.04 1.46 1.37 1ytrA2 LYS 23 HD2 0.48 -0.02 0.00 -0.04 1.69 2.11 1ytrA2 LYS 23 HE2 0.07 -0.05 -0.01 -0.04 2.99 2.97 1ytrA2 TRP 24 H 0.16 -0.06 -0.01 -0.55 7.97 7.52 1ytrA2 TRP 24 HA -0.07 -0.05 0.44 -0.75 4.62 4.18 1ytrA2 TRP 24 HB3 -0.27 -0.09 0.08 -0.04 3.23 2.91 1ytrA2 TRP 24 HD1 -0.15 -0.07 -0.10 -0.04 7.22 6.85 1ytrA2 TRP 24 HE1 -0.15 -0.02 0.00 -0.04 10.20 10.00 1ytrA2 TRP 24 HE3 -2.02 -0.01 -0.01 -0.04 7.59 5.52 1ytrA2 TRP 24 HZ2 -0.11 -0.00 -0.01 -0.04 7.44 7.28 1ytrA2 TRP 24 HZ3 -0.21 -0.02 -0.02 -0.04 7.13 6.83 1ytrA2 TRP 24 HH2 -0.07 -0.03 -0.02 -0.04 7.19 7.04 1ytrA2 TRP 24 HB2 -0.36 0.02 0.22 -0.04 3.23 3.07 1ytrA2 GLY 25 H 0.19 -0.06 0.12 -0.55 8.43 8.13 1ytrA2 GLY 25 HA2 0.22 -0.09 0.33 -0.51 4.01 3.96 1ytrA2 GLY 25 HA3 0.26 0.27 0.86 -0.51 4.01 4.89 1ytrA2 TRP 26 H 0.22 0.01 0.08 -0.55 7.97 7.74 1ytrA2 TRP 26 HA 0.02 0.22 0.49 -0.75 4.62 4.60 1ytrA2 TRP 26 HB3 -0.01 -0.03 0.05 -0.04 3.23 3.20 1ytrA2 TRP 26 HD1 0.03 0.35 0.14 -0.04 7.22 7.70 1ytrA2 TRP 26 HE1 0.02 -0.01 0.03 -0.04 10.20 10.19 1ytrA2 TRP 26 HE3 -0.01 -0.03 0.02 -0.04 7.59 7.53 1ytrA2 TRP 26 HZ2 0.01 -0.01 0.01 -0.04 7.44 7.41 1ytrA2 TRP 26 HZ3 -0.01 -0.02 0.01 -0.04 7.13 7.07 1ytrA2 TRP 26 HH2 0.00 -0.02 0.01 -0.04 7.19 7.14 1ytrA2 TRP 26 HB2 0.01 0.02 -0.23 -0.04 3.23 2.98