============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TRP 1 1.040 68.955 97.286 225.000 -99.200 -91.000 TRP6 1 1.020 66.675 96.686 224.788 -99.200 -91.000 PHE 3 1.000 77.250 91.158 222.853 -99.200 -91.000 PHE 6 1.000 74.798 92.867 215.285 -99.200 -91.000 PHE 20 1.000 62.852 88.490 201.610 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1z8yK1 TRP 1 HA 0.02 0.02 0.19 -0.75 4.62 4.09 1z8yK1 TRP 1 HB2 -0.02 -0.01 0.01 -0.04 3.23 3.18 1z8yK1 TRP 1 HB3 -0.04 0.02 -0.06 -0.04 3.23 3.11 1z8yK1 TRP 1 HD1 0.01 -0.01 0.02 -0.04 7.22 7.21 1z8yK1 TRP 1 HE1 0.01 0.03 0.01 -0.04 10.20 10.20 1z8yK1 TRP 1 HE3 -0.02 -0.04 -0.01 -0.04 7.59 7.48 1z8yK1 TRP 1 HZ2 -0.00 0.02 0.00 -0.04 7.44 7.42 1z8yK1 TRP 1 HZ3 -0.01 0.02 -0.01 -0.04 7.13 7.10 1z8yK1 TRP 1 HH2 -0.00 0.02 -0.00 -0.04 7.19 7.17 1z8yK1 LEU 2 H 0.15 0.29 0.12 -0.55 8.37 8.38 1z8yK1 LEU 2 HA -0.17 0.12 0.55 -0.75 4.35 4.09 1z8yK1 LEU 2 HB2 -0.20 0.03 0.09 -0.04 1.64 1.52 1z8yK1 LEU 2 HB3 -0.12 0.01 0.07 -0.04 1.64 1.56 1z8yK1 LEU 2 HG 0.03 0.02 0.06 -0.04 1.64 1.70 1z8yK1 LEU 2 HD13 0.01 0.01 0.02 -0.04 0.93 0.93 1z8yK1 LEU 2 HD23 -0.13 0.01 -0.01 -0.04 0.89 0.73 1z8yK1 PHE 3 H 0.20 0.25 -0.13 -0.55 8.34 8.11 1z8yK1 PHE 3 HA 0.14 0.13 0.69 -0.75 4.62 4.82 1z8yK1 PHE 3 HB2 0.02 0.06 0.01 -0.04 3.15 3.20 1z8yK1 PHE 3 HB3 0.03 0.04 0.09 -0.04 3.06 3.19 1z8yK1 PHE 3 HD2 0.05 0.01 0.03 -0.04 7.28 7.34 1z8yK1 PHE 3 HE2 0.05 0.03 -0.00 -0.04 7.38 7.41 1z8yK1 PHE 3 HZ 0.04 0.03 -0.01 -0.04 7.32 7.34 1z8yK1 ALA 4 H 0.10 0.27 -0.52 -0.55 8.40 7.71 1z8yK1 ALA 4 HA 0.06 0.18 0.79 -0.75 4.34 4.62 1z8yK1 ALA 4 HB3 -0.01 0.05 0.04 -0.04 1.41 1.44 1z8yK1 LEU 5 H -0.00 0.08 -0.26 -0.55 8.37 7.64 1z8yK1 LEU 5 HA -0.00 0.23 0.87 -0.75 4.35 4.69 1z8yK1 LEU 5 HB2 -0.23 0.02 0.09 -0.04 1.64 1.49 1z8yK1 LEU 5 HB3 -0.19 0.00 0.03 -0.04 1.64 1.44 1z8yK1 LEU 5 HG 0.13 0.12 -0.14 -0.04 1.64 1.70 1z8yK1 LEU 5 HD13 -0.02 -0.02 -0.08 -0.04 0.93 0.77 1z8yK1 LEU 5 HD23 0.05 0.02 0.01 -0.04 0.89 0.93 1z8yK1 PHE 6 H 0.04 0.21 0.04 -0.55 8.34 8.08 1z8yK1 PHE 6 HA -0.00 0.19 0.79 -0.75 4.62 4.84 1z8yK1 PHE 6 HB2 -0.06 0.13 0.21 -0.04 3.15 3.39 1z8yK1 PHE 6 HB3 -0.02 0.00 0.03 -0.04 3.06 3.03 1z8yK1 PHE 6 HD2 -0.11 0.02 0.07 -0.04 7.28 7.21 1z8yK1 PHE 6 HE2 -0.07 -0.00 0.01 -0.04 7.38 7.28 1z8yK1 PHE 6 HZ -0.04 0.01 0.00 -0.04 7.32 7.25 1z8yK1 GLY 7 H 0.14 0.07 -0.21 -0.55 8.43 7.89 1z8yK1 GLY 7 HA2 0.10 0.18 0.75 -0.51 4.01 4.52 1z8yK1 GLY 7 HA3 0.10 0.20 0.27 -0.51 4.01 4.08 1z8yK1 GLY 8 H 0.06 -0.03 -0.67 -0.55 8.43 7.24 1z8yK1 GLY 8 HA2 0.03 0.16 0.69 -0.51 4.01 4.38 1z8yK1 GLY 8 HA3 0.03 0.27 0.21 -0.51 4.01 4.01 1z8yK1 ALA 9 H 0.07 0.03 -0.74 -0.55 8.40 7.21 1z8yK1 ALA 9 HA 0.03 0.18 0.72 -0.75 4.34 4.52 1z8yK1 ALA 9 HB3 0.09 0.12 0.08 -0.04 1.41 1.66 1z8yK1 SER 10 H 0.06 0.14 -0.31 -0.55 8.46 7.80 1z8yK1 SER 10 HA 0.03 0.16 0.63 -0.75 4.49 4.56 1z8yK1 SER 10 HB2 0.04 0.07 0.06 -0.04 3.95 4.09 1z8yK1 SER 10 HB3 0.03 0.01 0.02 -0.04 3.93 3.94 1z8yK1 SER 11 H 0.03 0.16 -0.39 -0.55 8.46 7.71 1z8yK1 SER 11 HA 0.01 0.13 0.55 -0.75 4.49 4.43 1z8yK1 SER 11 HB2 0.01 0.02 0.08 -0.04 3.95 4.01 1z8yK1 SER 11 HB3 0.02 0.08 0.06 -0.04 3.93 4.04 1z8yK1 LEU 12 H 0.01 0.15 -0.71 -0.55 8.37 7.27 1z8yK1 LEU 12 HA -0.02 0.13 0.62 -0.75 4.35 4.32 1z8yK1 LEU 12 HB2 0.00 0.14 0.03 -0.04 1.64 1.76 1z8yK1 LEU 12 HB3 -0.03 -0.01 0.08 -0.04 1.64 1.65 1z8yK1 LEU 12 HG 0.00 0.16 0.01 -0.04 1.64 1.77 1z8yK1 LEU 12 HD13 -0.00 -0.01 0.05 -0.04 0.93 0.93 1z8yK1 LEU 12 HD23 -0.01 -0.00 -0.02 -0.04 0.89 0.82 1z8yK1 LEU 13 H -0.00 0.27 -0.70 -0.55 8.37 7.40 1z8yK1 LEU 13 HA -0.02 0.13 0.61 -0.75 4.35 4.32 1z8yK1 LEU 13 HB2 0.01 0.27 0.11 -0.04 1.64 1.99 1z8yK1 LEU 13 HB3 0.01 -0.04 0.06 -0.04 1.64 1.62 1z8yK1 LEU 13 HG 0.02 0.13 0.14 -0.04 1.64 1.88 1z8yK1 LEU 13 HD13 0.02 0.01 0.06 -0.04 0.93 0.99 1z8yK1 LEU 13 HD23 0.02 -0.01 0.00 -0.04 0.89 0.87 1z8yK1 ILE 14 H -0.01 0.30 -0.24 -0.55 8.25 7.75 1z8yK1 ILE 14 HA -0.01 0.09 0.65 -0.75 4.18 4.15 1z8yK1 ILE 14 HB -0.00 0.03 0.07 -0.04 1.89 1.95 1z8yK1 ILE 14 HG12 -0.01 0.01 0.02 -0.04 1.49 1.47 1z8yK1 ILE 14 HG13 -0.01 -0.03 0.12 -0.04 1.21 1.25 1z8yK1 ILE 14 HG23 -0.01 0.06 -0.06 -0.04 0.93 0.88 1z8yK1 ILE 14 HD13 -0.00 0.02 0.01 -0.04 0.88 0.87 1z8yK1 ILE 15 H -0.04 0.11 -0.56 -0.55 8.25 7.21 1z8yK1 ILE 15 HA -0.05 0.17 0.71 -0.75 4.18 4.25 1z8yK1 ILE 15 HB -0.05 0.07 0.02 -0.04 1.89 1.89 1z8yK1 ILE 15 HG12 -0.02 0.02 -0.09 -0.04 1.49 1.36 1z8yK1 ILE 15 HG13 -0.02 -0.00 -0.02 -0.04 1.21 1.12 1z8yK1 ILE 15 HG23 -0.05 0.01 0.10 -0.04 0.93 0.94 1z8yK1 ILE 15 HD13 -0.02 0.00 -0.00 -0.04 0.88 0.82 1z8yK1 GLY 16 H -0.09 -0.09 -0.63 -0.55 8.43 7.07 1z8yK1 GLY 16 HA2 -0.39 0.21 0.92 -0.51 4.01 4.24 1z8yK1 GLY 16 HA3 -0.22 0.16 0.33 -0.51 4.01 3.77 1z8yK1 LEU 17 H -0.07 0.66 0.16 -0.55 8.37 8.58 1z8yK1 LEU 17 HA 0.07 0.15 0.68 -0.75 4.35 4.49 1z8yK1 LEU 17 HB2 0.01 0.11 0.22 -0.04 1.64 1.94 1z8yK1 LEU 17 HB3 0.04 -0.01 0.01 -0.04 1.64 1.64 1z8yK1 LEU 17 HG 0.03 -0.01 0.10 -0.04 1.64 1.72 1z8yK1 LEU 17 HD13 0.03 -0.00 0.01 -0.04 0.93 0.93 1z8yK1 LEU 17 HD23 0.11 0.00 0.01 -0.04 0.89 0.97 1z8yK1 MET 18 H -0.03 0.20 -0.09 -0.55 8.47 8.00 1z8yK1 MET 18 HA 0.01 0.10 0.43 -0.75 4.52 4.31 1z8yK1 MET 18 HB2 -0.02 0.33 0.10 -0.04 2.15 2.52 1z8yK1 MET 18 HB3 -0.01 -0.01 0.03 -0.04 2.03 2.00 1z8yK1 MET 18 HG2 0.00 -0.02 0.05 -0.04 2.63 2.62 1z8yK1 MET 18 HG3 -0.00 -0.06 0.12 -0.04 2.56 2.57 1z8yK1 MET 18 HE3 0.00 -0.01 0.02 -0.04 2.10 2.07 1z8yK1 ILE 19 H -0.09 0.08 -0.79 -0.55 8.25 6.89 1z8yK1 ILE 19 HA -0.01 0.14 0.67 -0.75 4.18 4.23 1z8yK1 ILE 19 HB -0.25 0.13 -0.12 -0.04 1.89 1.61 1z8yK1 ILE 19 HG12 -0.04 -0.02 -0.07 -0.04 1.49 1.32 1z8yK1 ILE 19 HG13 -0.08 -0.10 -0.22 -0.04 1.21 0.77 1z8yK1 ILE 19 HG23 -0.02 0.00 -0.09 -0.04 0.93 0.78 1z8yK1 ILE 19 HD13 -0.07 0.07 0.04 -0.04 0.88 0.87 1z8yK1 PHE 20 H -0.02 0.31 -0.28 -0.55 8.34 7.79 1z8yK1 PHE 20 HA 0.00 0.07 0.51 -0.75 4.62 4.45 1z8yK1 PHE 20 HB2 0.01 0.05 0.22 -0.04 3.15 3.39 1z8yK1 PHE 20 HB3 0.00 -0.03 0.14 -0.04 3.06 3.13 1z8yK1 PHE 20 HD2 0.01 -0.05 -0.05 -0.04 7.28 7.15 1z8yK1 PHE 20 HE2 0.01 -0.02 -0.01 -0.04 7.38 7.31 1z8yK1 PHE 20 HZ 0.01 -0.02 0.01 -0.04 7.32 7.28 1z8yK1 ALA 21 H 0.09 -0.00 -0.81 -0.55 8.40 7.13 1z8yK1 ALA 21 HA 0.07 0.18 0.82 -0.75 4.34 4.65 1z8yK1 ALA 21 HB3 0.05 0.02 0.03 -0.04 1.41 1.47 1z8yK1 CYS 22 H 0.05 0.25 -0.19 -0.55 8.50 8.07 1z8yK1 CYS 22 HA 0.03 0.10 0.66 -0.75 4.58 4.61 1z8yK1 CYS 22 HB2 0.02 0.08 0.23 -0.04 2.97 3.26 1z8yK1 CYS 22 HB3 0.02 -0.03 0.08 -0.04 2.97 2.99 1z8yK1 SER 23 H 0.08 0.44 -0.15 -0.55 8.46 8.29 1z8yK1 SER 23 HA 0.04 0.13 0.78 -0.75 4.49 4.69 1z8yK1 SER 23 HB2 0.07 -0.03 0.13 -0.04 3.95 4.08 1z8yK1 SER 23 HB3 0.08 0.04 0.10 -0.04 3.93 4.11 1z8yK1 MET 24 H 0.05 0.11 -0.64 -0.55 8.47 7.44 1z8yK1 MET 24 HA 0.02 0.19 0.86 -0.75 4.52 4.84 1z8yK1 MET 24 HB2 0.04 0.11 -0.00 -0.04 2.15 2.25 1z8yK1 MET 24 HB3 0.01 -0.02 0.07 -0.04 2.03 2.05 1z8yK1 MET 24 HG2 -0.01 -0.02 -0.01 -0.04 2.63 2.54 1z8yK1 MET 24 HG3 0.03 -0.05 -0.16 -0.04 2.56 2.33 1z8yK1 MET 24 HE3 -0.03 -0.02 0.03 -0.04 2.10 2.04 1z8yK1 MET 25 H 0.03 0.11 -0.21 -0.55 8.47 7.85 1z8yK1 MET 25 HA 0.01 0.20 0.87 -0.75 4.52 4.85 1z8yK1 MET 25 HB2 0.01 -0.02 0.11 -0.04 2.15 2.21 1z8yK1 MET 25 HB3 0.02 0.12 0.09 -0.04 2.03 2.22 1z8yK1 MET 25 HG2 0.02 0.02 0.25 -0.04 2.63 2.88 1z8yK1 MET 25 HG3 0.02 0.02 -0.30 -0.04 2.56 2.25 1z8yK1 MET 25 HE3 0.02 0.01 -0.12 -0.04 2.10 1.96 1z8yK1 LEU 26 H 0.02 0.11 -0.18 -0.55 8.37 7.78 1z8yK1 LEU 26 HA 0.01 0.20 0.83 -0.75 4.35 4.64 1z8yK1 LEU 26 HB2 0.02 0.10 0.13 -0.04 1.64 1.84 1z8yK1 LEU 26 HB3 0.01 -0.01 0.06 -0.04 1.64 1.66 1z8yK1 LEU 26 HG 0.02 -0.01 0.04 -0.04 1.64 1.64 1z8yK1 LEU 26 HD13 0.01 0.01 0.04 -0.04 0.93 0.96 1z8yK1 LEU 26 HD23 0.01 0.00 0.03 -0.04 0.89 0.89 1z8yK1 THR 27 H 0.01 0.06 -0.33 -0.55 8.28 7.47 1z8yK1 THR 27 HA 0.01 0.17 0.65 -0.75 4.39 4.47 1z8yK1 THR 27 HB 0.01 0.07 0.02 -0.04 4.32 4.38 1z8yK1 THR 27 HG23 0.00 0.00 -0.06 -0.04 1.22 1.13 1z8yK1 SER 28 H 0.01 0.10 -0.39 -0.55 8.46 7.64 1z8yK1 SER 28 HA 0.00 0.14 0.56 -0.75 4.49 4.43 1z8yK1 SER 28 HB2 0.00 -0.00 0.08 -0.04 3.95 3.99 1z8yK1 SER 28 HB3 0.00 0.05 0.08 -0.04 3.93 4.02 1z8yK1 THR 29 H 0.01 0.02 -0.61 -0.55 8.28 7.15 1z8yK1 THR 29 HA 0.00 0.17 0.68 -0.75 4.39 4.49 1z8yK1 THR 29 HB 0.01 0.04 0.04 -0.04 4.32 4.36 1z8yK1 THR 29 HG23 0.00 -0.01 -0.08 -0.04 1.22 1.10 1z8yK1 ARG 30 H 0.01 0.08 -0.35 -0.55 8.46 7.65 1z8yK1 ARG 30 HA 0.00 0.16 0.69 -0.75 4.34 4.44 1z8yK1 ARG 30 HB2 0.01 0.06 0.11 -0.04 1.90 2.04 1z8yK1 ARG 30 HB3 0.00 -0.03 0.04 -0.04 1.80 1.78 1z8yK1 ARG 30 HG2 0.00 -0.03 0.00 -0.04 1.67 1.61 1z8yK1 ARG 30 HG3 0.01 0.01 0.02 -0.04 1.67 1.67 1z8yK1 ARG 30 HD2 0.01 0.06 0.02 -0.04 3.22 3.27 1z8yK1 ARG 30 HD3 0.01 -0.04 0.01 -0.04 3.22 3.16 1z8yK1 ARG 31 H 0.00 0.18 -0.36 -0.55 8.46 7.73 1z8yK1 ARG 31 HA 0.00 0.13 0.40 -0.75 4.34 4.11 1z8yK1 ARG 31 HB2 0.00 0.08 0.06 -0.04 1.90 2.00 1z8yK1 ARG 31 HB3 0.00 -0.04 0.04 -0.04 1.80 1.76 1z8yK1 ARG 31 HG2 0.00 -0.04 -0.01 -0.04 1.67 1.58 1z8yK1 ARG 31 HG3 0.00 0.10 0.03 -0.04 1.67 1.76 1z8yK1 ARG 31 HD2 -0.00 0.03 -0.02 -0.04 3.22 3.18 1z8yK1 ARG 31 HD3 -0.00 -0.04 0.00 -0.04 3.22 3.14