============================================================================= 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. PHE 6 1.000 -10.583 -5.849 -1.608 -99.200 -91.000 TYR 11 0.840 -3.890 -9.493 -0.129 -99.200 -91.000 TRP 20 1.040 -9.858 7.813 -5.313 -99.200 -91.000 TRP6 20 1.020 -10.310 9.772 -4.074 -99.200 -91.000 TYR 24 0.840 0.711 5.836 0.109 -99.200 -91.000 PHE 32 1.000 7.397 1.876 -5.033 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yp8A15 CYS 1 HA 0.13 0.15 0.21 -0.75 4.58 4.32 1yp8A15 CYS 1 HB2 0.07 0.18 -0.03 -0.04 2.97 3.14 1yp8A15 CYS 1 HB3 0.10 -0.07 -0.10 -0.04 2.97 2.85 1yp8A15 GLY 2 H 0.06 0.13 0.03 -0.55 8.43 8.11 1yp8A15 GLY 2 HA2 0.05 0.16 0.51 -0.51 4.01 4.22 1yp8A15 GLY 2 HA3 0.03 -0.01 0.41 -0.51 4.01 3.93 1yp8A15 GLU 3 H 0.06 0.91 -0.40 -0.55 8.60 8.63 1yp8A15 GLU 3 HA 0.01 0.13 0.86 -0.75 4.29 4.54 1yp8A15 GLU 3 HB2 0.05 0.18 -0.07 -0.04 2.09 2.21 1yp8A15 GLU 3 HB3 0.07 -0.10 -0.08 -0.04 1.99 1.84 1yp8A15 GLU 3 HG2 0.05 0.05 -0.29 -0.04 2.34 2.12 1yp8A15 GLU 3 HG3 0.06 0.07 -0.07 -0.04 2.34 2.36 1yp8A15 SER 4 H 0.08 0.12 0.12 -0.55 8.46 8.24 1yp8A15 SER 4 HA 0.15 0.29 0.75 -0.75 4.49 4.92 1yp8A15 SER 4 HB2 0.19 -0.08 0.08 -0.04 3.95 4.10 1yp8A15 SER 4 HB3 0.45 0.06 0.02 -0.04 3.93 4.42 1yp8A15 CYS 5 H 0.13 0.29 -0.05 -0.55 8.50 8.32 1yp8A15 CYS 5 HA 0.15 0.18 0.13 -0.75 4.58 4.29 1yp8A15 CYS 5 HB2 0.04 0.03 -0.39 -0.04 2.97 2.61 1yp8A15 CYS 5 HB3 0.04 -0.07 -0.19 -0.04 2.97 2.70 1yp8A15 PHE 6 H 0.48 0.64 0.13 -0.55 8.34 9.03 1yp8A15 PHE 6 HA 0.03 0.08 0.35 -0.75 4.62 4.33 1yp8A15 PHE 6 HB2 0.15 0.01 0.16 -0.04 3.15 3.43 1yp8A15 PHE 6 HB3 0.06 0.01 -0.01 -0.04 3.06 3.09 1yp8A15 PHE 6 HD2 0.04 -0.04 -0.11 -0.04 7.28 7.14 1yp8A15 PHE 6 HE2 0.01 0.01 -0.01 -0.04 7.38 7.34 1yp8A15 PHE 6 HZ 0.00 0.01 -0.01 -0.04 7.32 7.28 1yp8A15 LEU 7 H 0.18 0.16 -0.20 -0.55 8.37 7.97 1yp8A15 LEU 7 HA 0.05 0.26 0.85 -0.75 4.35 4.76 1yp8A15 LEU 7 HB2 0.00 0.01 0.22 -0.04 1.64 1.82 1yp8A15 LEU 7 HB3 0.06 0.03 0.03 -0.04 1.64 1.72 1yp8A15 LEU 7 HG 0.05 -0.05 0.07 -0.04 1.64 1.66 1yp8A15 LEU 7 HD13 -0.14 0.10 0.02 -0.04 0.93 0.87 1yp8A15 LEU 7 HD23 -0.04 0.00 0.01 -0.04 0.89 0.81 1yp8A15 GLY 8 H 0.05 0.47 -0.67 -0.55 8.43 7.73 1yp8A15 GLY 8 HA2 0.01 0.05 0.32 -0.51 4.01 3.89 1yp8A15 GLY 8 HA3 -0.00 0.11 0.45 -0.51 4.01 4.06 1yp8A15 THR 9 H -0.02 0.45 -0.75 -0.55 8.28 7.42 1yp8A15 THR 9 HA -0.03 0.12 0.81 -0.75 4.39 4.54 1yp8A15 THR 9 HB -0.10 0.00 -0.01 -0.04 4.32 4.17 1yp8A15 THR 9 HG23 -0.06 -0.03 0.03 -0.04 1.22 1.12 1yp8A15 CYS 10 H -0.02 0.15 0.10 -0.55 8.50 8.18 1yp8A15 CYS 10 HA 0.12 0.09 0.47 -0.75 4.58 4.50 1yp8A15 CYS 10 HB2 0.02 0.22 -0.06 -0.04 2.97 3.11 1yp8A15 CYS 10 HB3 0.07 -0.15 -0.03 -0.04 2.97 2.83 1yp8A15 TYR 11 H 0.36 0.05 0.10 -0.55 8.29 8.24 1yp8A15 TYR 11 HA -0.01 0.20 0.62 -0.75 4.56 4.63 1yp8A15 TYR 11 HB2 -0.02 -0.04 0.12 -0.04 3.06 3.07 1yp8A15 TYR 11 HB3 -0.02 0.03 0.02 -0.04 2.98 2.98 1yp8A15 TYR 11 HD2 -0.03 -0.07 0.06 -0.04 7.15 7.07 1yp8A15 TYR 11 HE2 -0.05 0.00 0.06 -0.04 6.85 6.82 1yp8A15 THR 12 H 0.14 -0.01 -0.02 -0.55 8.28 7.84 1yp8A15 THR 12 HA 0.07 0.11 0.47 -0.75 4.39 4.29 1yp8A15 THR 12 HB 0.07 -0.05 0.05 -0.04 4.32 4.35 1yp8A15 THR 12 HG23 0.08 0.01 -0.17 -0.04 1.22 1.11 1yp8A15 LYS 13 H 0.04 0.26 0.21 -0.55 8.42 8.38 1yp8A15 LYS 13 HA 0.01 0.02 0.33 -0.75 4.32 3.94 1yp8A15 LYS 13 HB2 0.01 0.08 0.12 -0.04 1.87 2.04 1yp8A15 LYS 13 HB3 0.03 -0.02 0.19 -0.04 1.79 1.95 1yp8A15 LYS 13 HG2 0.02 0.01 -0.30 -0.04 1.46 1.15 1yp8A15 LYS 13 HG3 0.01 0.01 -0.03 -0.04 1.46 1.41 1yp8A15 LYS 13 HD2 0.01 -0.00 -0.03 -0.04 1.69 1.63 1yp8A15 LYS 13 HD3 0.01 0.01 0.01 -0.04 1.68 1.68 1yp8A15 LYS 13 HE2 0.02 -0.00 0.01 -0.04 2.99 2.98 1yp8A15 LYS 13 HE3 0.02 -0.00 0.05 -0.04 2.99 3.02 1yp8A15 GLY 14 H 0.01 0.22 0.18 -0.55 8.43 8.30 1yp8A15 GLY 14 HA2 0.02 0.02 0.29 -0.51 4.01 3.82 1yp8A15 GLY 14 HA3 0.06 0.17 0.68 -0.51 4.01 4.41 1yp8A15 CYS 15 H 0.02 0.55 0.06 -0.55 8.50 8.58 1yp8A15 CYS 15 HA -0.08 0.25 0.22 -0.75 4.58 4.21 1yp8A15 CYS 15 HB2 0.02 -0.02 -0.02 -0.04 2.97 2.91 1yp8A15 CYS 15 HB3 -0.01 0.04 -0.51 -0.04 2.97 2.45 1yp8A15 SER 16 H -0.20 0.87 0.22 -0.55 8.46 8.80 1yp8A15 SER 16 HA -0.14 0.08 0.86 -0.75 4.49 4.53 1yp8A15 SER 16 HB2 -0.28 0.05 0.13 -0.04 3.95 3.81 1yp8A15 SER 16 HB3 -0.15 0.04 0.04 -0.04 3.93 3.83 1yp8A15 CYS 17 H -0.13 0.12 0.11 -0.55 8.50 8.05 1yp8A15 CYS 17 HA -0.15 0.01 -0.02 -0.75 4.58 3.67 1yp8A15 CYS 17 HB2 -0.04 -0.04 0.04 -0.04 2.97 2.89 1yp8A15 CYS 17 HB3 -0.04 0.06 0.00 -0.04 2.97 2.95 1yp8A15 GLY 18 H -0.07 0.45 -0.05 -0.55 8.43 8.21 1yp8A15 GLY 18 HA2 0.06 0.11 0.59 -0.51 4.01 4.26 1yp8A15 GLY 18 HA3 0.21 0.02 0.39 -0.51 4.01 4.12 1yp8A15 GLU 19 H 0.27 0.15 0.14 -0.55 8.60 8.62 1yp8A15 GLU 19 HA 0.28 -0.02 0.41 -0.75 4.29 4.20 1yp8A15 GLU 19 HB2 0.12 0.02 0.16 -0.04 2.09 2.35 1yp8A15 GLU 19 HB3 0.11 0.05 0.09 -0.04 1.99 2.20 1yp8A15 GLU 19 HG2 -0.05 0.04 -0.15 -0.04 2.34 2.14 1yp8A15 GLU 19 HG3 0.25 -0.04 0.08 -0.04 2.34 2.59 1yp8A15 TRP 20 H 0.65 0.12 0.21 -0.55 7.97 8.40 1yp8A15 TRP 20 HA 0.02 0.02 0.35 -0.75 4.62 4.25 1yp8A15 TRP 20 HB2 0.04 0.09 -0.35 -0.04 3.23 2.97 1yp8A15 TRP 20 HB3 0.03 0.04 0.21 -0.04 3.23 3.48 1yp8A15 TRP 20 HD1 0.02 0.02 0.02 -0.04 7.22 7.25 1yp8A15 TRP 20 HE1 0.01 0.00 0.01 -0.04 10.20 10.18 1yp8A15 TRP 20 HE3 0.02 -0.16 0.12 -0.04 7.59 7.53 1yp8A15 TRP 20 HZ2 0.01 0.01 0.01 -0.04 7.44 7.42 1yp8A15 TRP 20 HZ3 0.01 -0.00 0.03 -0.04 7.13 7.13 1yp8A15 TRP 20 HH2 0.01 0.01 0.01 -0.04 7.19 7.18 1yp8A15 LYS 21 H 0.18 0.13 -0.19 -0.55 8.42 7.98 1yp8A15 LYS 21 HA 0.07 0.04 0.26 -0.75 4.32 3.93 1yp8A15 LYS 21 HB2 -0.01 -0.07 -0.12 -0.04 1.87 1.64 1yp8A15 LYS 21 HB3 0.04 0.18 0.09 -0.04 1.79 2.05 1yp8A15 LYS 21 HG2 0.06 -0.14 0.12 -0.04 1.46 1.46 1yp8A15 LYS 21 HG3 0.02 0.01 0.02 -0.04 1.46 1.47 1yp8A15 LYS 21 HD2 -0.07 -0.01 -0.04 -0.04 1.69 1.54 1yp8A15 LYS 21 HD3 -0.07 0.01 -0.03 -0.04 1.68 1.55 1yp8A15 LYS 21 HE2 -0.18 0.00 -0.07 -0.04 2.99 2.71 1yp8A15 LYS 21 HE3 -0.03 -0.14 -0.33 -0.04 2.99 2.45 1yp8A15 LEU 22 H 0.16 0.45 -0.45 -0.55 8.37 7.99 1yp8A15 LEU 22 HA 0.10 0.27 0.98 -0.75 4.35 4.95 1yp8A15 LEU 22 HB2 0.17 0.06 0.02 -0.04 1.64 1.85 1yp8A15 LEU 22 HB3 0.12 0.08 -0.00 -0.04 1.64 1.79 1yp8A15 LEU 22 HG 0.25 0.12 -0.21 -0.04 1.64 1.76 1yp8A15 LEU 22 HD13 0.16 -0.04 -0.03 -0.04 0.93 0.98 1yp8A15 LEU 22 HD23 0.13 0.02 0.04 -0.04 0.89 1.04 1yp8A15 CYS 23 H 0.04 0.34 0.01 -0.55 8.50 8.34 1yp8A15 CYS 23 HA -0.26 0.26 0.16 -0.75 4.58 3.99 1yp8A15 CYS 23 HB2 0.01 -0.05 -0.17 -0.04 2.97 2.72 1yp8A15 CYS 23 HB3 -0.08 0.03 -0.74 -0.04 2.97 2.14 1yp8A15 TYR 24 H -0.66 0.75 0.23 -0.55 8.29 8.05 1yp8A15 TYR 24 HA -0.04 0.29 1.10 -0.75 4.56 5.16 1yp8A15 TYR 24 HB2 -0.12 0.00 -0.11 -0.04 3.06 2.79 1yp8A15 TYR 24 HB3 -0.03 -0.01 -0.16 -0.04 2.98 2.75 1yp8A15 TYR 24 HD2 -0.05 0.01 -0.09 -0.04 7.15 6.98 1yp8A15 TYR 24 HE2 -0.01 -0.15 0.02 -0.04 6.85 6.66 1yp8A15 GLY 25 H -0.18 0.68 0.37 -0.55 8.43 8.76 1yp8A15 GLY 25 HA2 -0.22 0.27 0.52 -0.51 4.01 4.06 1yp8A15 GLY 25 HA3 -0.87 -0.01 0.28 -0.51 4.01 2.90 1yp8A15 THR 26 H -0.17 0.51 0.23 -0.55 8.28 8.30 1yp8A15 THR 26 HA -0.20 0.48 0.81 -0.75 4.39 4.73 1yp8A15 THR 26 HB -0.02 -0.04 0.22 -0.04 4.32 4.44 1yp8A15 THR 26 HG23 -0.02 -0.03 -0.15 -0.04 1.22 0.98 1yp8A15 ASN 27 H -0.01 0.46 -0.05 -0.55 8.53 8.39 1yp8A15 ASN 27 HA 0.09 0.09 0.78 -0.75 4.76 4.96 1yp8A15 ASN 27 HB2 0.39 0.00 0.04 -0.04 2.88 3.28 1yp8A15 ASN 27 HB3 0.39 0.03 0.12 -0.04 2.79 3.29 1yp8A15 ASN 27 HD21 0.16 0.01 -0.00 -0.04 7.03 7.15 1yp8A15 ASN 27 HD22 0.07 0.00 -0.01 -0.04 7.74 7.77 1yp8A15 GLY 28 H 0.05 0.22 0.21 -0.55 8.43 8.37 1yp8A15 GLY 28 HA2 0.03 0.05 0.34 -0.51 4.01 3.91 1yp8A15 GLY 28 HA3 0.04 0.09 0.40 -0.51 4.01 4.03 1yp8A15 GLY 29 H 0.02 0.17 -0.46 -0.55 8.43 7.61 1yp8A15 GLY 29 HA2 0.00 0.01 0.18 -0.51 4.01 3.69 1yp8A15 GLY 29 HA3 0.01 0.12 0.48 -0.51 4.01 4.12 1yp8A15 THR 30 H 0.05 0.39 -0.80 -0.55 8.28 7.37 1yp8A15 THR 30 HA 0.04 0.07 0.64 -0.75 4.39 4.39 1yp8A15 THR 30 HB 0.24 -0.03 0.09 -0.04 4.32 4.57 1yp8A15 THR 30 HG23 0.15 -0.00 -0.08 -0.04 1.22 1.25 1yp8A15 ILE 31 H -0.01 0.15 0.18 -0.55 8.25 8.02 1yp8A15 ILE 31 HA -0.24 0.49 0.95 -0.75 4.18 4.63 1yp8A15 ILE 31 HB -0.11 -0.05 0.13 -0.04 1.89 1.81 1yp8A15 ILE 31 HG12 -0.24 -0.04 -0.05 -0.04 1.49 1.12 1yp8A15 ILE 31 HG13 -0.12 0.04 -0.17 -0.04 1.21 0.92 1yp8A15 ILE 31 HG23 -0.28 -0.01 -0.22 -0.04 0.93 0.38 1yp8A15 ILE 31 HD13 -0.07 0.01 -0.05 -0.04 0.88 0.72 1yp8A15 PHE 32 H -0.52 0.66 0.31 -0.55 8.34 8.23 1yp8A15 PHE 32 HA 0.01 0.08 0.75 -0.75 4.62 4.72 1yp8A15 PHE 32 HB2 0.02 0.05 0.02 -0.04 3.15 3.20 1yp8A15 PHE 32 HB3 0.01 0.04 -0.12 -0.04 3.06 2.95 1yp8A15 PHE 32 HD2 0.03 0.09 -0.24 -0.04 7.28 7.11 1yp8A15 PHE 32 HE2 0.03 -0.03 -0.05 -0.04 7.38 7.29 1yp8A15 PHE 32 HZ 0.03 -0.02 -0.08 -0.04 7.32 7.20 1yp8A15 ASP 33 H 0.16 0.07 0.06 -0.55 8.40 8.15 1yp8A15 ASP 33 HA 0.15 0.09 0.31 -0.75 4.63 4.42 1yp8A15 ASP 33 HB2 0.08 -0.05 0.05 -0.04 2.71 2.74 1yp8A15 ASP 33 HB3 0.09 -0.08 0.08 -0.04 2.70 2.75