============================================================================= 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 -9.814 -7.035 -1.458 -99.200 -91.000 TYR 11 0.840 -2.523 -10.275 0.409 -99.200 -91.000 TRP 20 1.040 -10.724 4.970 -5.375 -99.200 -91.000 TRP6 20 1.020 -13.017 5.197 -4.866 -99.200 -91.000 TYR 24 0.840 -0.053 5.797 0.201 -99.200 -91.000 PHE 32 1.000 7.371 1.197 -4.687 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yp8A10 CYS 1 HA 0.14 0.14 0.21 -0.75 4.58 4.31 1yp8A10 CYS 1 HB2 0.08 0.06 -0.05 -0.04 2.97 3.01 1yp8A10 CYS 1 HB3 0.11 -0.06 -0.09 -0.04 2.97 2.89 1yp8A10 GLY 2 H 0.07 0.14 0.05 -0.55 8.43 8.14 1yp8A10 GLY 2 HA2 0.06 0.13 0.47 -0.51 4.01 4.16 1yp8A10 GLY 2 HA3 0.05 -0.01 0.42 -0.51 4.01 3.95 1yp8A10 GLU 3 H 0.06 0.93 -0.10 -0.55 8.60 8.94 1yp8A10 GLU 3 HA 0.05 0.15 0.81 -0.75 4.29 4.55 1yp8A10 GLU 3 HB2 0.06 0.01 -0.13 -0.04 2.09 1.99 1yp8A10 GLU 3 HB3 0.07 -0.06 -0.02 -0.04 1.99 1.95 1yp8A10 GLU 3 HG2 0.00 0.17 -0.02 -0.04 2.34 2.44 1yp8A10 GLU 3 HG3 0.04 -0.03 -0.42 -0.04 2.34 1.89 1yp8A10 SER 4 H 0.14 0.17 0.17 -0.55 8.46 8.39 1yp8A10 SER 4 HA 0.02 0.37 1.02 -0.75 4.49 5.15 1yp8A10 SER 4 HB2 -0.07 0.04 -0.01 -0.04 3.95 3.87 1yp8A10 SER 4 HB3 -0.03 0.12 0.02 -0.04 3.93 4.00 1yp8A10 CYS 5 H 0.00 0.27 -0.03 -0.55 8.50 8.20 1yp8A10 CYS 5 HA 0.12 0.03 0.13 -0.75 4.58 4.10 1yp8A10 CYS 5 HB2 0.01 0.15 -0.44 -0.04 2.97 2.65 1yp8A10 CYS 5 HB3 -0.01 -0.16 -0.13 -0.04 2.97 2.63 1yp8A10 PHE 6 H 0.43 0.23 0.24 -0.55 8.34 8.68 1yp8A10 PHE 6 HA -0.03 0.09 0.41 -0.75 4.62 4.34 1yp8A10 PHE 6 HB2 0.06 -0.05 0.15 -0.04 3.15 3.27 1yp8A10 PHE 6 HB3 0.01 -0.01 0.02 -0.04 3.06 3.05 1yp8A10 PHE 6 HD2 0.00 0.14 0.03 -0.04 7.28 7.41 1yp8A10 PHE 6 HE2 -0.03 -0.02 0.03 -0.04 7.38 7.31 1yp8A10 PHE 6 HZ -0.04 -0.01 0.01 -0.04 7.32 7.25 1yp8A10 LEU 7 H 0.14 0.02 -0.22 -0.55 8.37 7.76 1yp8A10 LEU 7 HA 0.04 0.26 0.81 -0.75 4.35 4.71 1yp8A10 LEU 7 HB2 0.00 0.01 0.17 -0.04 1.64 1.78 1yp8A10 LEU 7 HB3 0.00 -0.02 0.18 -0.04 1.64 1.76 1yp8A10 LEU 7 HG 0.11 -0.06 -0.16 -0.04 1.64 1.49 1yp8A10 LEU 7 HD13 0.00 0.00 0.00 -0.04 0.93 0.90 1yp8A10 LEU 7 HD23 0.05 0.06 -0.07 -0.04 0.89 0.89 1yp8A10 GLY 8 H -0.02 0.10 0.12 -0.55 8.43 8.09 1yp8A10 GLY 8 HA2 -0.01 0.12 0.42 -0.51 4.01 4.03 1yp8A10 GLY 8 HA3 -0.02 0.00 0.32 -0.51 4.01 3.80 1yp8A10 THR 9 H -0.03 0.11 -0.07 -0.55 8.28 7.74 1yp8A10 THR 9 HA -0.02 0.10 0.41 -0.75 4.39 4.12 1yp8A10 THR 9 HB -0.04 0.13 -0.16 -0.04 4.32 4.20 1yp8A10 THR 9 HG23 -0.06 0.05 -0.16 -0.04 1.22 1.00 1yp8A10 CYS 10 H -0.02 0.19 0.02 -0.55 8.50 8.15 1yp8A10 CYS 10 HA 0.13 0.13 0.51 -0.75 4.58 4.61 1yp8A10 CYS 10 HB2 0.03 0.20 -0.09 -0.04 2.97 3.07 1yp8A10 CYS 10 HB3 0.11 -0.20 0.03 -0.04 2.97 2.86 1yp8A10 TYR 11 H 0.31 0.07 0.10 -0.55 8.29 8.22 1yp8A10 TYR 11 HA -0.01 0.20 0.64 -0.75 4.56 4.63 1yp8A10 TYR 11 HB2 -0.03 -0.03 0.09 -0.04 3.06 3.05 1yp8A10 TYR 11 HB3 -0.02 0.02 0.00 -0.04 2.98 2.94 1yp8A10 TYR 11 HD2 -0.05 -0.06 0.01 -0.04 7.15 7.01 1yp8A10 TYR 11 HE2 -0.09 0.00 0.01 -0.04 6.85 6.73 1yp8A10 THR 12 H 0.13 -0.03 -0.02 -0.55 8.28 7.80 1yp8A10 THR 12 HA 0.08 0.03 0.40 -0.75 4.39 4.16 1yp8A10 THR 12 HB 0.12 0.05 -0.11 -0.04 4.32 4.34 1yp8A10 THR 12 HG23 0.07 0.02 -0.02 -0.04 1.22 1.25 1yp8A10 LYS 13 H 0.06 0.12 0.21 -0.55 8.42 8.26 1yp8A10 LYS 13 HA 0.03 0.07 0.38 -0.75 4.32 4.05 1yp8A10 LYS 13 HB2 0.04 0.00 0.03 -0.04 1.87 1.90 1yp8A10 LYS 13 HB3 0.03 0.07 0.13 -0.04 1.79 1.98 1yp8A10 LYS 13 HG2 0.05 -0.02 0.14 -0.04 1.46 1.59 1yp8A10 LYS 13 HG3 0.08 -0.01 0.02 -0.04 1.46 1.51 1yp8A10 LYS 13 HD2 0.04 0.00 -0.01 -0.04 1.69 1.68 1yp8A10 LYS 13 HD3 0.03 0.02 0.03 -0.04 1.68 1.72 1yp8A10 LYS 13 HE2 0.03 -0.00 0.02 -0.04 2.99 3.00 1yp8A10 LYS 13 HE3 0.04 -0.01 -0.01 -0.04 2.99 2.98 1yp8A10 GLY 14 H 0.03 0.20 0.08 -0.55 8.43 8.19 1yp8A10 GLY 14 HA2 0.02 0.04 0.30 -0.51 4.01 3.86 1yp8A10 GLY 14 HA3 0.07 0.13 0.64 -0.51 4.01 4.35 1yp8A10 CYS 15 H 0.05 0.38 -0.69 -0.55 8.50 7.70 1yp8A10 CYS 15 HA -0.04 0.19 -0.11 -0.75 4.58 3.87 1yp8A10 CYS 15 HB2 0.04 0.05 -0.05 -0.04 2.97 2.97 1yp8A10 CYS 15 HB3 0.01 -0.00 -0.38 -0.04 2.97 2.56 1yp8A10 SER 16 H -0.11 0.87 0.29 -0.55 8.46 8.97 1yp8A10 SER 16 HA -0.11 0.07 0.84 -0.75 4.49 4.53 1yp8A10 SER 16 HB2 -0.02 0.04 0.14 -0.04 3.95 4.08 1yp8A10 SER 16 HB3 -0.05 0.03 0.07 -0.04 3.93 3.94 1yp8A10 CYS 17 H -0.14 0.10 0.17 -0.55 8.50 8.08 1yp8A10 CYS 17 HA -0.25 0.07 0.19 -0.75 4.58 3.83 1yp8A10 CYS 17 HB2 -0.07 -0.12 0.07 -0.04 2.97 2.80 1yp8A10 CYS 17 HB3 -0.07 0.08 0.05 -0.04 2.97 2.98 1yp8A10 GLY 18 H -0.16 0.32 0.05 -0.55 8.43 8.09 1yp8A10 GLY 18 HA2 0.07 0.12 0.69 -0.51 4.01 4.39 1yp8A10 GLY 18 HA3 0.25 0.05 0.39 -0.51 4.01 4.19 1yp8A10 GLU 19 H 0.20 0.14 0.16 -0.55 8.60 8.56 1yp8A10 GLU 19 HA 0.14 -0.00 0.41 -0.75 4.29 4.08 1yp8A10 GLU 19 HB2 0.12 0.03 0.17 -0.04 2.09 2.36 1yp8A10 GLU 19 HB3 0.15 0.05 0.08 -0.04 1.99 2.23 1yp8A10 GLU 19 HG2 0.08 0.03 0.03 -0.04 2.34 2.44 1yp8A10 GLU 19 HG3 0.17 0.04 -0.08 -0.04 2.34 2.43 1yp8A10 TRP 20 H 0.27 0.13 0.21 -0.55 7.97 8.03 1yp8A10 TRP 20 HA 0.00 0.02 0.34 -0.75 4.62 4.23 1yp8A10 TRP 20 HB2 0.02 -0.06 -0.13 -0.04 3.23 3.02 1yp8A10 TRP 20 HB3 0.03 0.19 0.08 -0.04 3.23 3.49 1yp8A10 TRP 20 HD1 0.02 0.03 0.00 -0.04 7.22 7.23 1yp8A10 TRP 20 HE1 0.01 -0.00 0.00 -0.04 10.20 10.17 1yp8A10 TRP 20 HE3 0.00 -0.04 0.06 -0.04 7.59 7.57 1yp8A10 TRP 20 HZ2 -0.00 -0.00 0.00 -0.04 7.44 7.40 1yp8A10 TRP 20 HZ3 -0.01 -0.01 0.01 -0.04 7.13 7.08 1yp8A10 TRP 20 HH2 -0.01 -0.00 -0.00 -0.04 7.19 7.14 1yp8A10 LYS 21 H 0.06 0.09 -0.24 -0.55 8.42 7.77 1yp8A10 LYS 21 HA -0.05 0.07 0.29 -0.75 4.32 3.87 1yp8A10 LYS 21 HB2 -0.19 -0.04 -0.09 -0.04 1.87 1.51 1yp8A10 LYS 21 HB3 -0.31 0.18 0.02 -0.04 1.79 1.64 1yp8A10 LYS 21 HG2 -0.11 -0.22 0.15 -0.04 1.46 1.24 1yp8A10 LYS 21 HG3 -0.09 0.04 0.06 -0.04 1.46 1.43 1yp8A10 LYS 21 HD2 -0.29 -0.03 -0.08 -0.04 1.69 1.25 1yp8A10 LYS 21 HD3 -0.21 0.03 -0.30 -0.04 1.68 1.17 1yp8A10 LYS 21 HE2 -0.15 -0.08 -0.04 -0.04 2.99 2.67 1yp8A10 LYS 21 HE3 -0.19 -0.03 -0.03 -0.04 2.99 2.70 1yp8A10 LEU 22 H 0.07 0.43 -0.40 -0.55 8.37 7.92 1yp8A10 LEU 22 HA 0.02 0.24 0.95 -0.75 4.35 4.81 1yp8A10 LEU 22 HB2 0.20 0.21 0.02 -0.04 1.64 2.03 1yp8A10 LEU 22 HB3 0.15 -0.04 -0.10 -0.04 1.64 1.62 1yp8A10 LEU 22 HG 0.21 -0.08 -0.03 -0.04 1.64 1.69 1yp8A10 LEU 22 HD13 0.10 -0.01 0.09 -0.04 0.93 1.06 1yp8A10 LEU 22 HD23 0.20 -0.01 -0.17 -0.04 0.89 0.87 1yp8A10 CYS 23 H -0.01 0.54 0.28 -0.55 8.50 8.76 1yp8A10 CYS 23 HA -0.37 0.29 0.50 -0.75 4.58 4.25 1yp8A10 CYS 23 HB2 -0.01 0.06 -0.04 -0.04 2.97 2.94 1yp8A10 CYS 23 HB3 -0.07 -0.06 -0.44 -0.04 2.97 2.36 1yp8A10 TYR 24 H -0.70 0.73 0.27 -0.55 8.29 8.04 1yp8A10 TYR 24 HA -0.01 0.26 1.07 -0.75 4.56 5.14 1yp8A10 TYR 24 HB2 -0.07 0.01 -0.06 -0.04 3.06 2.90 1yp8A10 TYR 24 HB3 -0.00 -0.00 -0.09 -0.04 2.98 2.84 1yp8A10 TYR 24 HD2 -0.02 -0.03 -0.03 -0.04 7.15 7.03 1yp8A10 TYR 24 HE2 0.00 -0.13 0.01 -0.04 6.85 6.70 1yp8A10 GLY 25 H -0.11 0.75 0.36 -0.55 8.43 8.89 1yp8A10 GLY 25 HA2 -0.18 0.24 0.15 -0.51 4.01 3.71 1yp8A10 GLY 25 HA3 -0.85 0.00 0.22 -0.51 4.01 2.87 1yp8A10 THR 26 H -0.19 0.31 0.10 -0.55 8.28 7.95 1yp8A10 THR 26 HA -0.24 0.46 0.59 -0.75 4.39 4.45 1yp8A10 THR 26 HB -0.03 -0.03 0.18 -0.04 4.32 4.39 1yp8A10 THR 26 HG23 -0.05 -0.04 -0.15 -0.04 1.22 0.95 1yp8A10 ASN 27 H -0.10 0.42 0.02 -0.55 8.53 8.32 1yp8A10 ASN 27 HA 0.05 0.08 0.77 -0.75 4.76 4.90 1yp8A10 ASN 27 HB2 0.21 0.02 0.06 -0.04 2.88 3.13 1yp8A10 ASN 27 HB3 0.33 0.05 0.13 -0.04 2.79 3.25 1yp8A10 ASN 27 HD21 0.13 0.01 -0.07 -0.04 7.03 7.06 1yp8A10 ASN 27 HD22 0.07 -0.00 -0.08 -0.04 7.74 7.68 1yp8A10 GLY 28 H 0.03 0.21 0.20 -0.55 8.43 8.32 1yp8A10 GLY 28 HA2 0.03 0.05 0.34 -0.51 4.01 3.91 1yp8A10 GLY 28 HA3 0.04 0.09 0.40 -0.51 4.01 4.03 1yp8A10 GLY 29 H 0.01 0.16 -0.44 -0.55 8.43 7.62 1yp8A10 GLY 29 HA2 -0.01 0.01 0.18 -0.51 4.01 3.68 1yp8A10 GLY 29 HA3 0.01 0.12 0.45 -0.51 4.01 4.08 1yp8A10 THR 30 H 0.04 0.42 -0.85 -0.55 8.28 7.35 1yp8A10 THR 30 HA 0.05 0.07 0.63 -0.75 4.39 4.39 1yp8A10 THR 30 HB 0.25 -0.05 0.09 -0.04 4.32 4.58 1yp8A10 THR 30 HG23 0.23 -0.01 -0.10 -0.04 1.22 1.29 1yp8A10 ILE 31 H 0.01 0.16 0.19 -0.55 8.25 8.07 1yp8A10 ILE 31 HA -0.27 0.55 0.99 -0.75 4.18 4.69 1yp8A10 ILE 31 HB -0.03 -0.05 0.11 -0.04 1.89 1.87 1yp8A10 ILE 31 HG12 -0.10 0.02 -0.12 -0.04 1.49 1.25 1yp8A10 ILE 31 HG13 -0.05 0.09 -0.08 -0.04 1.21 1.12 1yp8A10 ILE 31 HG23 -0.10 -0.01 -0.09 -0.04 0.93 0.69 1yp8A10 ILE 31 HD13 -0.08 -0.01 -0.02 -0.04 0.88 0.73 1yp8A10 PHE 32 H -0.48 0.66 0.30 -0.55 8.34 8.27 1yp8A10 PHE 32 HA 0.04 0.06 0.64 -0.75 4.62 4.60 1yp8A10 PHE 32 HB2 0.04 0.06 0.00 -0.04 3.15 3.21 1yp8A10 PHE 32 HB3 0.03 0.07 -0.11 -0.04 3.06 3.00 1yp8A10 PHE 32 HD2 0.04 0.07 -0.30 -0.04 7.28 7.04 1yp8A10 PHE 32 HE2 0.03 -0.00 -0.07 -0.04 7.38 7.30 1yp8A10 PHE 32 HZ 0.03 -0.00 -0.04 -0.04 7.32 7.27 1yp8A10 ASP 33 H 0.19 0.08 0.06 -0.55 8.40 8.18 1yp8A10 ASP 33 HA 0.16 0.12 0.41 -0.75 4.63 4.56 1yp8A10 ASP 33 HB2 0.11 -0.05 0.05 -0.04 2.71 2.78 1yp8A10 ASP 33 HB3 0.11 -0.08 0.09 -0.04 2.70 2.78