============================================================================= 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 -7.539 -7.211 -0.890 -99.200 -91.000 TYR 11 0.840 0.739 -11.382 -0.197 -99.200 -91.000 TRP 20 1.040 -10.023 6.428 -5.145 -99.200 -91.000 TRP6 20 1.020 -9.200 5.520 -7.161 -99.200 -91.000 TYR 24 0.840 0.156 5.830 -0.637 -99.200 -91.000 PHE 32 1.000 7.458 1.353 -4.770 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yp8A14 CYS 1 HA 0.12 0.14 0.20 -0.75 4.58 4.29 1yp8A14 CYS 1 HB2 0.04 0.10 -0.13 -0.04 2.97 2.93 1yp8A14 CYS 1 HB3 0.08 -0.05 -0.12 -0.04 2.97 2.83 1yp8A14 GLY 2 H 0.07 0.13 0.04 -0.55 8.43 8.12 1yp8A14 GLY 2 HA2 0.05 0.13 0.48 -0.51 4.01 4.15 1yp8A14 GLY 2 HA3 0.05 -0.01 0.42 -0.51 4.01 3.96 1yp8A14 GLU 3 H 0.01 0.96 0.17 -0.55 8.60 9.19 1yp8A14 GLU 3 HA 0.02 0.14 0.72 -0.75 4.29 4.42 1yp8A14 GLU 3 HB2 -0.03 0.03 -0.23 -0.04 2.09 1.82 1yp8A14 GLU 3 HB3 -0.13 -0.08 -0.06 -0.04 1.99 1.68 1yp8A14 GLU 3 HG2 0.06 0.09 0.13 -0.04 2.34 2.59 1yp8A14 GLU 3 HG3 0.05 0.05 -0.26 -0.04 2.34 2.14 1yp8A14 SER 4 H -0.24 0.23 0.19 -0.55 8.46 8.09 1yp8A14 SER 4 HA -0.18 0.12 0.69 -0.75 4.49 4.37 1yp8A14 SER 4 HB2 -0.11 0.11 -0.09 -0.04 3.95 3.81 1yp8A14 SER 4 HB3 0.01 -0.09 0.01 -0.04 3.93 3.82 1yp8A14 CYS 5 H -0.20 0.25 -0.09 -0.55 8.50 7.92 1yp8A14 CYS 5 HA -0.34 0.10 -0.04 -0.75 4.58 3.54 1yp8A14 CYS 5 HB2 -0.12 0.20 -0.34 -0.04 2.97 2.66 1yp8A14 CYS 5 HB3 -0.16 -0.10 -0.10 -0.04 2.97 2.57 1yp8A14 PHE 6 H -0.91 0.71 0.12 -0.55 8.34 7.70 1yp8A14 PHE 6 HA -0.04 0.13 0.49 -0.75 4.62 4.44 1yp8A14 PHE 6 HB2 -0.04 0.01 0.02 -0.04 3.15 3.10 1yp8A14 PHE 6 HB3 -0.05 0.01 0.03 -0.04 3.06 3.01 1yp8A14 PHE 6 HD2 -0.04 0.02 -0.03 -0.04 7.28 7.19 1yp8A14 PHE 6 HE2 -0.04 -0.01 0.07 -0.04 7.38 7.36 1yp8A14 PHE 6 HZ -0.03 -0.03 0.07 -0.04 7.32 7.29 1yp8A14 LEU 7 H -0.10 0.15 -0.14 -0.55 8.37 7.74 1yp8A14 LEU 7 HA 0.12 0.22 0.79 -0.75 4.35 4.73 1yp8A14 LEU 7 HB2 0.35 -0.02 0.05 -0.04 1.64 1.98 1yp8A14 LEU 7 HB3 0.10 0.07 0.17 -0.04 1.64 1.94 1yp8A14 LEU 7 HG 0.05 -0.00 0.14 -0.04 1.64 1.79 1yp8A14 LEU 7 HD13 0.06 0.01 0.02 -0.04 0.93 0.97 1yp8A14 LEU 7 HD23 0.06 -0.00 0.03 -0.04 0.89 0.94 1yp8A14 GLY 8 H 0.01 0.33 -0.77 -0.55 8.43 7.46 1yp8A14 GLY 8 HA2 -0.02 0.04 0.31 -0.51 4.01 3.83 1yp8A14 GLY 8 HA3 -0.01 0.10 0.45 -0.51 4.01 4.05 1yp8A14 THR 9 H -0.05 0.55 -0.64 -0.55 8.28 7.59 1yp8A14 THR 9 HA -0.09 0.12 0.78 -0.75 4.39 4.44 1yp8A14 THR 9 HB -0.04 0.02 -0.13 -0.04 4.32 4.13 1yp8A14 THR 9 HG23 -0.01 0.06 -0.08 -0.04 1.22 1.16 1yp8A14 CYS 10 H -0.11 0.13 0.07 -0.55 8.50 8.04 1yp8A14 CYS 10 HA -0.24 0.06 0.40 -0.75 4.58 4.05 1yp8A14 CYS 10 HB2 -0.09 0.30 -0.12 -0.04 2.97 3.02 1yp8A14 CYS 10 HB3 -0.12 -0.10 -0.10 -0.04 2.97 2.62 1yp8A14 TYR 11 H 0.02 0.05 0.09 -0.55 8.29 7.90 1yp8A14 TYR 11 HA -0.03 0.20 0.61 -0.75 4.56 4.59 1yp8A14 TYR 11 HB2 0.01 0.03 0.07 -0.04 3.06 3.13 1yp8A14 TYR 11 HB3 0.00 -0.05 0.10 -0.04 2.98 2.99 1yp8A14 TYR 11 HD2 0.02 0.02 -0.01 -0.04 7.15 7.14 1yp8A14 TYR 11 HE2 0.02 0.01 -0.01 -0.04 6.85 6.82 1yp8A14 THR 12 H 0.03 -0.01 -0.00 -0.55 8.28 7.75 1yp8A14 THR 12 HA -0.18 0.04 0.42 -0.75 4.39 3.93 1yp8A14 THR 12 HB 0.01 -0.04 0.02 -0.04 4.32 4.27 1yp8A14 THR 12 HG23 0.03 0.06 -0.13 -0.04 1.22 1.14 1yp8A14 LYS 13 H -0.15 0.13 0.22 -0.55 8.42 8.07 1yp8A14 LYS 13 HA -0.06 0.07 0.36 -0.75 4.32 3.94 1yp8A14 LYS 13 HB2 -0.09 0.08 0.14 -0.04 1.87 1.95 1yp8A14 LYS 13 HB3 -0.05 -0.02 0.13 -0.04 1.79 1.80 1yp8A14 LYS 13 HG2 -0.01 -0.00 -0.18 -0.04 1.46 1.22 1yp8A14 LYS 13 HG3 -0.03 0.01 0.02 -0.04 1.46 1.42 1yp8A14 LYS 13 HD2 -0.03 -0.01 -0.01 -0.04 1.69 1.60 1yp8A14 LYS 13 HD3 -0.02 -0.00 -0.02 -0.04 1.68 1.60 1yp8A14 LYS 13 HE2 -0.03 0.02 0.01 -0.04 2.99 2.94 1yp8A14 LYS 13 HE3 -0.06 0.01 0.04 -0.04 2.99 2.94 1yp8A14 GLY 14 H -0.02 0.21 0.06 -0.55 8.43 8.12 1yp8A14 GLY 14 HA2 -0.00 0.01 0.30 -0.51 4.01 3.81 1yp8A14 GLY 14 HA3 0.06 0.18 0.76 -0.51 4.01 4.51 1yp8A14 CYS 15 H -0.00 0.42 -0.57 -0.55 8.50 7.79 1yp8A14 CYS 15 HA -0.08 0.12 -0.02 -0.75 4.58 3.84 1yp8A14 CYS 15 HB2 -0.02 0.08 -0.05 -0.04 2.97 2.93 1yp8A14 CYS 15 HB3 -0.03 -0.00 -0.39 -0.04 2.97 2.50 1yp8A14 SER 16 H -0.15 0.88 0.20 -0.55 8.46 8.85 1yp8A14 SER 16 HA -0.14 0.08 0.89 -0.75 4.49 4.56 1yp8A14 SER 16 HB2 -0.12 0.06 0.09 -0.04 3.95 3.94 1yp8A14 SER 16 HB3 -0.11 0.02 0.04 -0.04 3.93 3.83 1yp8A14 CYS 17 H -0.19 0.09 0.12 -0.55 8.50 7.98 1yp8A14 CYS 17 HA -0.31 0.09 0.14 -0.75 4.58 3.75 1yp8A14 CYS 17 HB2 -0.16 -0.09 0.05 -0.04 2.97 2.73 1yp8A14 CYS 17 HB3 -0.13 0.07 0.02 -0.04 2.97 2.88 1yp8A14 GLY 18 H -0.29 0.58 0.11 -0.55 8.43 8.28 1yp8A14 GLY 18 HA2 -0.03 0.12 0.62 -0.51 4.01 4.21 1yp8A14 GLY 18 HA3 -0.03 0.03 0.38 -0.51 4.01 3.88 1yp8A14 GLU 19 H 0.29 0.15 0.15 -0.55 8.60 8.65 1yp8A14 GLU 19 HA 0.15 -0.02 0.41 -0.75 4.29 4.07 1yp8A14 GLU 19 HB2 0.13 0.03 0.16 -0.04 2.09 2.36 1yp8A14 GLU 19 HB3 0.21 0.05 0.10 -0.04 1.99 2.31 1yp8A14 GLU 19 HG2 0.07 0.03 -0.00 -0.04 2.34 2.40 1yp8A14 GLU 19 HG3 0.18 0.05 -0.21 -0.04 2.34 2.31 1yp8A14 TRP 20 H 0.23 0.12 0.21 -0.55 7.97 7.98 1yp8A14 TRP 20 HA 0.02 0.02 0.34 -0.75 4.62 4.25 1yp8A14 TRP 20 HB2 0.03 -0.06 -0.12 -0.04 3.23 3.04 1yp8A14 TRP 20 HB3 0.04 0.19 0.09 -0.04 3.23 3.51 1yp8A14 TRP 20 HD1 0.02 -0.03 0.06 -0.04 7.22 7.23 1yp8A14 TRP 20 HE1 0.02 -0.01 0.01 -0.04 10.20 10.18 1yp8A14 TRP 20 HE3 0.04 0.04 -0.02 -0.04 7.59 7.60 1yp8A14 TRP 20 HZ2 0.02 -0.01 0.00 -0.04 7.44 7.41 1yp8A14 TRP 20 HZ3 0.03 0.00 -0.01 -0.04 7.13 7.11 1yp8A14 TRP 20 HH2 0.02 -0.01 -0.01 -0.04 7.19 7.16 1yp8A14 LYS 21 H 0.09 0.09 -0.21 -0.55 8.42 7.83 1yp8A14 LYS 21 HA -0.05 0.05 0.28 -0.75 4.32 3.84 1yp8A14 LYS 21 HB2 -0.06 -0.07 -0.13 -0.04 1.87 1.57 1yp8A14 LYS 21 HB3 -0.20 0.16 0.09 -0.04 1.79 1.80 1yp8A14 LYS 21 HG2 -0.11 -0.13 0.10 -0.04 1.46 1.28 1yp8A14 LYS 21 HG3 -0.07 0.01 0.01 -0.04 1.46 1.38 1yp8A14 LYS 21 HD2 -0.05 -0.01 -0.04 -0.04 1.69 1.56 1yp8A14 LYS 21 HD3 -0.09 0.01 -0.02 -0.04 1.68 1.53 1yp8A14 LYS 21 HE2 -0.04 0.05 -0.06 -0.04 2.99 2.90 1yp8A14 LYS 21 HE3 -0.02 -0.00 -0.07 -0.04 2.99 2.87 1yp8A14 LEU 22 H 0.03 0.44 -0.38 -0.55 8.37 7.91 1yp8A14 LEU 22 HA -0.12 0.22 1.02 -0.75 4.35 4.72 1yp8A14 LEU 22 HB2 0.20 0.14 -0.01 -0.04 1.64 1.94 1yp8A14 LEU 22 HB3 0.16 -0.02 -0.13 -0.04 1.64 1.62 1yp8A14 LEU 22 HG 0.24 -0.08 -0.02 -0.04 1.64 1.74 1yp8A14 LEU 22 HD13 0.01 0.06 0.14 -0.04 0.93 1.09 1yp8A14 LEU 22 HD23 -0.50 0.01 -0.14 -0.04 0.89 0.22 1yp8A14 CYS 23 H -0.10 0.59 0.23 -0.55 8.50 8.67 1yp8A14 CYS 23 HA -0.35 0.17 0.26 -0.75 4.58 3.91 1yp8A14 CYS 23 HB2 -0.09 0.04 -0.14 -0.04 2.97 2.74 1yp8A14 CYS 23 HB3 -0.13 -0.01 -0.46 -0.04 2.97 2.32 1yp8A14 TYR 24 H -0.57 0.76 0.24 -0.55 8.29 8.17 1yp8A14 TYR 24 HA -0.04 0.26 1.02 -0.75 4.56 5.05 1yp8A14 TYR 24 HB2 -0.10 0.01 -0.10 -0.04 3.06 2.84 1yp8A14 TYR 24 HB3 -0.01 0.00 -0.15 -0.04 2.98 2.78 1yp8A14 TYR 24 HD2 -0.04 0.01 -0.12 -0.04 7.15 6.95 1yp8A14 TYR 24 HE2 -0.01 -0.09 -0.00 -0.04 6.85 6.70 1yp8A14 GLY 25 H -0.16 0.72 0.36 -0.55 8.43 8.80 1yp8A14 GLY 25 HA2 -0.25 0.26 0.26 -0.51 4.01 3.77 1yp8A14 GLY 25 HA3 -1.25 -0.00 0.27 -0.51 4.01 2.51 1yp8A14 THR 26 H -0.22 0.33 0.15 -0.55 8.28 7.98 1yp8A14 THR 26 HA -0.21 0.38 0.51 -0.75 4.39 4.32 1yp8A14 THR 26 HB -0.04 0.09 -0.13 -0.04 4.32 4.20 1yp8A14 THR 26 HG23 -0.02 0.02 0.10 -0.04 1.22 1.27 1yp8A14 ASN 27 H -0.07 0.43 0.04 -0.55 8.53 8.38 1yp8A14 ASN 27 HA 0.04 0.09 0.78 -0.75 4.76 4.91 1yp8A14 ASN 27 HB2 0.32 0.05 0.15 -0.04 2.88 3.36 1yp8A14 ASN 27 HB3 0.12 0.02 0.02 -0.04 2.79 2.91 1yp8A14 ASN 27 HD21 0.09 0.00 -0.00 -0.04 7.03 7.08 1yp8A14 ASN 27 HD22 0.10 0.04 -0.03 -0.04 7.74 7.82 1yp8A14 GLY 28 H 0.02 0.22 0.21 -0.55 8.43 8.34 1yp8A14 GLY 28 HA2 0.02 0.05 0.34 -0.51 4.01 3.91 1yp8A14 GLY 28 HA3 0.03 0.09 0.41 -0.51 4.01 4.03 1yp8A14 GLY 29 H 0.00 0.16 -0.44 -0.55 8.43 7.61 1yp8A14 GLY 29 HA2 -0.01 0.01 0.18 -0.51 4.01 3.68 1yp8A14 GLY 29 HA3 0.00 0.13 0.47 -0.51 4.01 4.10 1yp8A14 THR 30 H 0.04 0.40 -0.85 -0.55 8.28 7.32 1yp8A14 THR 30 HA 0.05 0.07 0.61 -0.75 4.39 4.37 1yp8A14 THR 30 HB 0.24 -0.05 0.10 -0.04 4.32 4.57 1yp8A14 THR 30 HG23 0.20 -0.01 -0.09 -0.04 1.22 1.28 1yp8A14 ILE 31 H 0.00 0.17 0.18 -0.55 8.25 8.05 1yp8A14 ILE 31 HA -0.29 0.60 0.94 -0.75 4.18 4.68 1yp8A14 ILE 31 HB -0.08 -0.06 0.11 -0.04 1.89 1.82 1yp8A14 ILE 31 HG12 -0.13 0.04 -0.10 -0.04 1.49 1.26 1yp8A14 ILE 31 HG13 -0.07 0.09 -0.11 -0.04 1.21 1.07 1yp8A14 ILE 31 HG23 -0.22 0.00 -0.10 -0.04 0.93 0.56 1yp8A14 ILE 31 HD13 -0.14 -0.02 -0.02 -0.04 0.88 0.66 1yp8A14 PHE 32 H -0.52 0.55 0.23 -0.55 8.34 8.05 1yp8A14 PHE 32 HA 0.02 0.08 0.69 -0.75 4.62 4.66 1yp8A14 PHE 32 HB2 0.03 0.07 -0.01 -0.04 3.15 3.20 1yp8A14 PHE 32 HB3 0.02 0.06 -0.11 -0.04 3.06 2.99 1yp8A14 PHE 32 HD2 0.03 0.07 -0.28 -0.04 7.28 7.05 1yp8A14 PHE 32 HE2 0.01 0.01 -0.06 -0.04 7.38 7.30 1yp8A14 PHE 32 HZ 0.01 -0.02 -0.03 -0.04 7.32 7.24 1yp8A14 ASP 33 H 0.17 0.08 0.05 -0.55 8.40 8.15 1yp8A14 ASP 33 HA 0.17 0.10 0.34 -0.75 4.63 4.49 1yp8A14 ASP 33 HB2 0.12 -0.06 0.06 -0.04 2.71 2.79 1yp8A14 ASP 33 HB3 0.12 -0.08 0.08 -0.04 2.70 2.78