============================================================================= 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 -8.471 -6.806 -1.127 -99.200 -91.000 TYR 11 0.840 0.030 -11.382 0.464 -99.200 -91.000 TRP 20 1.040 -7.515 9.190 -1.283 -99.200 -91.000 TRP6 20 1.020 -9.533 10.412 -1.328 -99.200 -91.000 TYR 24 0.840 0.114 5.700 -0.426 -99.200 -91.000 PHE 32 1.000 8.075 1.862 -4.729 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yp8A16 CYS 1 HA 0.10 0.17 0.21 -0.75 4.58 4.31 1yp8A16 CYS 1 HB2 0.04 -0.02 -0.14 -0.04 2.97 2.81 1yp8A16 CYS 1 HB3 0.06 -0.02 -0.12 -0.04 2.97 2.84 1yp8A16 GLY 2 H 0.05 0.14 0.04 -0.55 8.43 8.11 1yp8A16 GLY 2 HA2 0.04 0.13 0.49 -0.51 4.01 4.16 1yp8A16 GLY 2 HA3 0.04 -0.01 0.42 -0.51 4.01 3.95 1yp8A16 GLU 3 H 0.01 0.88 0.08 -0.55 8.60 9.02 1yp8A16 GLU 3 HA -0.00 0.17 0.74 -0.75 4.29 4.45 1yp8A16 GLU 3 HB2 -0.03 0.03 -0.19 -0.04 2.09 1.86 1yp8A16 GLU 3 HB3 -0.11 -0.14 0.03 -0.04 1.99 1.73 1yp8A16 GLU 3 HG2 0.04 0.12 0.02 -0.04 2.34 2.47 1yp8A16 GLU 3 HG3 0.03 0.00 -0.45 -0.04 2.34 1.89 1yp8A16 SER 4 H -0.27 0.18 0.08 -0.55 8.46 7.90 1yp8A16 SER 4 HA -0.13 0.18 0.61 -0.75 4.49 4.40 1yp8A16 SER 4 HB2 -0.09 -0.09 0.07 -0.04 3.95 3.80 1yp8A16 SER 4 HB3 -0.02 0.13 0.06 -0.04 3.93 4.06 1yp8A16 CYS 5 H -0.17 0.29 -0.29 -0.55 8.50 7.77 1yp8A16 CYS 5 HA -0.32 0.17 0.10 -0.75 4.58 3.77 1yp8A16 CYS 5 HB2 -0.10 0.13 -0.31 -0.04 2.97 2.65 1yp8A16 CYS 5 HB3 -0.14 -0.06 -0.28 -0.04 2.97 2.45 1yp8A16 PHE 6 H -0.96 0.64 -0.41 -0.55 8.34 7.06 1yp8A16 PHE 6 HA -0.00 0.10 0.36 -0.75 4.62 4.32 1yp8A16 PHE 6 HB2 -0.00 0.02 -0.01 -0.04 3.15 3.12 1yp8A16 PHE 6 HB3 0.00 0.02 0.04 -0.04 3.06 3.08 1yp8A16 PHE 6 HD2 -0.00 -0.01 0.00 -0.04 7.28 7.23 1yp8A16 PHE 6 HE2 -0.02 -0.01 0.04 -0.04 7.38 7.35 1yp8A16 PHE 6 HZ -0.03 -0.04 0.05 -0.04 7.32 7.27 1yp8A16 LEU 7 H 0.17 0.15 -0.27 -0.55 8.37 7.88 1yp8A16 LEU 7 HA 0.13 0.20 0.69 -0.75 4.35 4.61 1yp8A16 LEU 7 HB2 0.17 0.08 0.10 -0.04 1.64 1.94 1yp8A16 LEU 7 HB3 0.10 0.01 0.20 -0.04 1.64 1.91 1yp8A16 LEU 7 HG 0.54 -0.06 -0.05 -0.04 1.64 2.04 1yp8A16 LEU 7 HD13 0.13 0.00 0.01 -0.04 0.93 1.03 1yp8A16 LEU 7 HD23 0.05 0.02 -0.04 -0.04 0.89 0.89 1yp8A16 GLY 8 H 0.03 0.39 -0.90 -0.55 8.43 7.41 1yp8A16 GLY 8 HA2 -0.01 0.04 0.32 -0.51 4.01 3.85 1yp8A16 GLY 8 HA3 0.00 0.08 0.44 -0.51 4.01 4.02 1yp8A16 THR 9 H 0.00 0.50 -0.59 -0.55 8.28 7.64 1yp8A16 THR 9 HA -0.05 0.13 0.92 -0.75 4.39 4.64 1yp8A16 THR 9 HB -0.00 0.11 0.00 -0.04 4.32 4.39 1yp8A16 THR 9 HG23 -0.01 -0.01 -0.08 -0.04 1.22 1.08 1yp8A16 CYS 10 H -0.06 0.14 0.07 -0.55 8.50 8.11 1yp8A16 CYS 10 HA -0.11 0.06 0.36 -0.75 4.58 4.13 1yp8A16 CYS 10 HB2 -0.05 0.25 -0.11 -0.04 2.97 3.02 1yp8A16 CYS 10 HB3 -0.06 -0.13 -0.09 -0.04 2.97 2.65 1yp8A16 TYR 11 H 0.07 0.03 0.06 -0.55 8.29 7.90 1yp8A16 TYR 11 HA -0.01 0.22 0.65 -0.75 4.56 4.67 1yp8A16 TYR 11 HB2 0.01 0.02 0.06 -0.04 3.06 3.11 1yp8A16 TYR 11 HB3 0.00 -0.05 0.07 -0.04 2.98 2.97 1yp8A16 TYR 11 HD2 0.02 0.02 -0.02 -0.04 7.15 7.13 1yp8A16 TYR 11 HE2 0.02 0.01 -0.01 -0.04 6.85 6.82 1yp8A16 THR 12 H 0.06 -0.02 0.00 -0.55 8.28 7.78 1yp8A16 THR 12 HA -0.11 0.06 0.43 -0.75 4.39 4.00 1yp8A16 THR 12 HB 0.02 -0.06 0.02 -0.04 4.32 4.27 1yp8A16 THR 12 HG23 0.02 0.06 -0.13 -0.04 1.22 1.12 1yp8A16 LYS 13 H -0.11 0.13 0.21 -0.55 8.42 8.10 1yp8A16 LYS 13 HA -0.04 0.06 0.38 -0.75 4.32 3.98 1yp8A16 LYS 13 HB2 -0.04 -0.02 0.14 -0.04 1.87 1.91 1yp8A16 LYS 13 HB3 -0.03 0.01 0.05 -0.04 1.79 1.78 1yp8A16 LYS 13 HG2 -0.08 0.06 0.06 -0.04 1.46 1.45 1yp8A16 LYS 13 HG3 -0.14 0.02 0.16 -0.04 1.46 1.46 1yp8A16 LYS 13 HD2 -0.08 0.02 0.04 -0.04 1.69 1.62 1yp8A16 LYS 13 HD3 -0.06 -0.02 0.04 -0.04 1.68 1.60 1yp8A16 LYS 13 HE2 -0.03 -0.01 0.01 -0.04 2.99 2.93 1yp8A16 LYS 13 HE3 -0.03 -0.01 0.01 -0.04 2.99 2.92 1yp8A16 GLY 14 H -0.01 0.20 0.10 -0.55 8.43 8.18 1yp8A16 GLY 14 HA2 0.01 0.03 0.38 -0.51 4.01 3.93 1yp8A16 GLY 14 HA3 0.05 0.21 0.85 -0.51 4.01 4.62 1yp8A16 CYS 15 H 0.01 0.45 -0.37 -0.55 8.50 8.04 1yp8A16 CYS 15 HA 0.00 0.09 0.05 -0.75 4.58 3.96 1yp8A16 CYS 15 HB2 -0.02 0.06 -0.02 -0.04 2.97 2.95 1yp8A16 CYS 15 HB3 -0.02 -0.04 -0.30 -0.04 2.97 2.57 1yp8A16 SER 16 H -0.07 0.85 0.18 -0.55 8.46 8.88 1yp8A16 SER 16 HA -0.10 0.09 0.76 -0.75 4.49 4.48 1yp8A16 SER 16 HB2 0.01 0.03 0.12 -0.04 3.95 4.07 1yp8A16 SER 16 HB3 -0.03 0.01 0.04 -0.04 3.93 3.90 1yp8A16 CYS 17 H -0.15 0.14 0.19 -0.55 8.50 8.14 1yp8A16 CYS 17 HA -0.27 0.32 0.80 -0.75 4.58 4.67 1yp8A16 CYS 17 HB2 -0.13 -0.09 0.09 -0.04 2.97 2.80 1yp8A16 CYS 17 HB3 -0.11 -0.00 0.23 -0.04 2.97 3.05 1yp8A16 GLY 18 H -0.29 0.54 0.18 -0.55 8.43 8.32 1yp8A16 GLY 18 HA2 0.05 0.18 0.69 -0.51 4.01 4.42 1yp8A16 GLY 18 HA3 0.17 0.03 0.26 -0.51 4.01 3.96 1yp8A16 GLU 19 H -0.07 0.22 0.12 -0.55 8.60 8.33 1yp8A16 GLU 19 HA -0.17 0.12 0.44 -0.75 4.29 3.92 1yp8A16 GLU 19 HB2 -0.19 0.04 0.15 -0.04 2.09 2.05 1yp8A16 GLU 19 HB3 -0.49 0.02 0.19 -0.04 1.99 1.67 1yp8A16 GLU 19 HG2 -0.22 0.02 0.08 -0.04 2.34 2.17 1yp8A16 GLU 19 HG3 -0.40 0.01 0.16 -0.04 2.34 2.07 1yp8A16 TRP 20 H 0.05 0.62 -0.67 -0.55 7.97 7.41 1yp8A16 TRP 20 HA 0.02 0.22 0.72 -0.75 4.62 4.82 1yp8A16 TRP 20 HB2 0.04 -0.06 -0.11 -0.04 3.23 3.06 1yp8A16 TRP 20 HB3 0.03 0.05 0.09 -0.04 3.23 3.35 1yp8A16 TRP 20 HD1 0.09 -0.06 -0.18 -0.04 7.22 7.03 1yp8A16 TRP 20 HE1 0.03 -0.00 -0.08 -0.04 10.20 10.11 1yp8A16 TRP 20 HE3 0.02 -0.00 0.06 -0.04 7.59 7.63 1yp8A16 TRP 20 HZ2 0.01 -0.02 -0.02 -0.04 7.44 7.37 1yp8A16 TRP 20 HZ3 0.01 -0.01 0.02 -0.04 7.13 7.11 1yp8A16 TRP 20 HH2 0.01 -0.01 -0.00 -0.04 7.19 7.15 1yp8A16 LYS 21 H 0.01 0.14 0.24 -0.55 8.42 8.26 1yp8A16 LYS 21 HA -0.01 0.08 0.33 -0.75 4.32 3.96 1yp8A16 LYS 21 HB2 0.05 -0.02 -0.25 -0.04 1.87 1.61 1yp8A16 LYS 21 HB3 0.07 0.11 0.20 -0.04 1.79 2.13 1yp8A16 LYS 21 HG2 0.06 0.01 -0.05 -0.04 1.46 1.43 1yp8A16 LYS 21 HG3 0.02 -0.14 -0.10 -0.04 1.46 1.20 1yp8A16 LYS 21 HD2 0.02 0.10 -0.15 -0.04 1.69 1.62 1yp8A16 LYS 21 HD3 -0.02 -0.00 -0.06 -0.04 1.68 1.55 1yp8A16 LYS 21 HE2 0.01 -0.01 -0.06 -0.04 2.99 2.89 1yp8A16 LYS 21 HE3 -0.01 0.03 -0.02 -0.04 2.99 2.95 1yp8A16 LEU 22 H 0.05 0.20 0.05 -0.55 8.37 8.12 1yp8A16 LEU 22 HA 0.00 0.32 0.93 -0.75 4.35 4.85 1yp8A16 LEU 22 HB2 0.15 -0.12 -0.04 -0.04 1.64 1.60 1yp8A16 LEU 22 HB3 0.08 0.04 0.12 -0.04 1.64 1.84 1yp8A16 LEU 22 HG 0.20 0.09 -0.42 -0.04 1.64 1.46 1yp8A16 LEU 22 HD13 0.13 -0.01 -0.05 -0.04 0.93 0.95 1yp8A16 LEU 22 HD23 0.07 0.05 -0.02 -0.04 0.89 0.95 1yp8A16 CYS 23 H -0.03 0.37 0.17 -0.55 8.50 8.46 1yp8A16 CYS 23 HA -0.34 0.32 0.75 -0.75 4.58 4.56 1yp8A16 CYS 23 HB2 -0.06 0.07 -0.12 -0.04 2.97 2.81 1yp8A16 CYS 23 HB3 -0.09 -0.02 -0.28 -0.04 2.97 2.53 1yp8A16 TYR 24 H -0.57 0.75 0.23 -0.55 8.29 8.15 1yp8A16 TYR 24 HA 0.01 0.27 1.08 -0.75 4.56 5.17 1yp8A16 TYR 24 HB2 -0.07 0.03 -0.16 -0.04 3.06 2.82 1yp8A16 TYR 24 HB3 0.00 -0.01 -0.13 -0.04 2.98 2.80 1yp8A16 TYR 24 HD2 -0.01 -0.00 -0.06 -0.04 7.15 7.04 1yp8A16 TYR 24 HE2 0.05 -0.05 -0.09 -0.04 6.85 6.72 1yp8A16 GLY 25 H 0.11 0.58 0.35 -0.55 8.43 8.92 1yp8A16 GLY 25 HA2 -0.03 0.33 0.40 -0.51 4.01 4.20 1yp8A16 GLY 25 HA3 0.07 0.00 0.19 -0.51 4.01 3.77 1yp8A16 THR 26 H -0.13 0.41 0.26 -0.55 8.28 8.27 1yp8A16 THR 26 HA -0.49 0.46 1.06 -0.75 4.39 4.67 1yp8A16 THR 26 HB -0.11 0.03 -0.10 -0.04 4.32 4.10 1yp8A16 THR 26 HG23 -0.03 0.03 0.13 -0.04 1.22 1.31 1yp8A16 ASN 27 H -0.12 0.69 0.23 -0.55 8.53 8.78 1yp8A16 ASN 27 HA 0.06 0.07 0.74 -0.75 4.76 4.87 1yp8A16 ASN 27 HB2 0.30 0.06 -0.21 -0.04 2.88 2.99 1yp8A16 ASN 27 HB3 0.38 0.03 0.01 -0.04 2.79 3.17 1yp8A16 ASN 27 HD21 0.12 0.04 0.00 -0.04 7.03 7.15 1yp8A16 ASN 27 HD22 0.06 -0.01 0.01 -0.04 7.74 7.76 1yp8A16 GLY 28 H 0.04 0.19 0.14 -0.55 8.43 8.25 1yp8A16 GLY 28 HA2 0.03 0.05 0.34 -0.51 4.01 3.91 1yp8A16 GLY 28 HA3 0.05 0.12 0.41 -0.51 4.01 4.07 1yp8A16 GLY 29 H 0.01 0.02 -0.25 -0.55 8.43 7.66 1yp8A16 GLY 29 HA2 -0.02 -0.00 0.20 -0.51 4.01 3.68 1yp8A16 GLY 29 HA3 -0.00 0.09 0.39 -0.51 4.01 3.99 1yp8A16 THR 30 H 0.01 0.13 -0.50 -0.55 8.28 7.36 1yp8A16 THR 30 HA 0.00 0.16 0.94 -0.75 4.39 4.74 1yp8A16 THR 30 HB 0.23 0.06 0.08 -0.04 4.32 4.65 1yp8A16 THR 30 HG23 0.17 0.01 -0.08 -0.04 1.22 1.28 1yp8A16 ILE 31 H -0.05 0.18 0.14 -0.55 8.25 7.96 1yp8A16 ILE 31 HA -0.42 0.36 0.98 -0.75 4.18 4.35 1yp8A16 ILE 31 HB -0.12 -0.03 0.09 -0.04 1.89 1.80 1yp8A16 ILE 31 HG12 -0.11 -0.04 -0.17 -0.04 1.49 1.13 1yp8A16 ILE 31 HG13 -0.15 -0.01 -0.07 -0.04 1.21 0.94 1yp8A16 ILE 31 HG23 -0.21 0.00 -0.19 -0.04 0.93 0.49 1yp8A16 ILE 31 HD13 -0.15 0.01 -0.19 -0.04 0.88 0.51 1yp8A16 PHE 32 H -0.64 0.78 0.25 -0.55 8.34 8.18 1yp8A16 PHE 32 HA 0.02 0.07 0.77 -0.75 4.62 4.72 1yp8A16 PHE 32 HB2 0.02 0.07 -0.03 -0.04 3.15 3.18 1yp8A16 PHE 32 HB3 0.01 0.04 -0.07 -0.04 3.06 3.00 1yp8A16 PHE 32 HD2 0.02 -0.00 -0.18 -0.04 7.28 7.07 1yp8A16 PHE 32 HE2 0.01 -0.01 -0.11 -0.04 7.38 7.24 1yp8A16 PHE 32 HZ 0.01 -0.03 -0.23 -0.04 7.32 7.02 1yp8A16 ASP 33 H 0.15 0.09 0.06 -0.55 8.40 8.15 1yp8A16 ASP 33 HA 0.18 0.05 0.45 -0.75 4.63 4.55 1yp8A16 ASP 33 HB2 0.10 -0.08 0.09 -0.04 2.71 2.78 1yp8A16 ASP 33 HB3 0.09 -0.07 0.10 -0.04 2.70 2.78