============================================================================= 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 -10.295 -6.112 -1.493 -99.200 -91.000 TYR 11 0.840 -3.625 -8.439 -0.701 -99.200 -91.000 TRP 20 1.040 -9.007 6.620 -5.991 -99.200 -91.000 TRP6 20 1.020 -10.972 7.923 -5.860 -99.200 -91.000 TYR 24 0.840 0.129 5.755 -0.309 -99.200 -91.000 PHE 32 1.000 7.436 1.377 -4.789 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yp8A17 CYS 1 HA 0.14 0.14 0.22 -0.75 4.58 4.32 1yp8A17 CYS 1 HB2 0.11 0.14 -0.05 -0.04 2.97 3.13 1yp8A17 CYS 1 HB3 0.12 -0.07 -0.08 -0.04 2.97 2.90 1yp8A17 GLY 2 H 0.08 0.13 0.05 -0.55 8.43 8.14 1yp8A17 GLY 2 HA2 0.08 0.14 0.49 -0.51 4.01 4.21 1yp8A17 GLY 2 HA3 0.05 -0.01 0.42 -0.51 4.01 3.96 1yp8A17 GLU 3 H 0.09 0.93 -0.10 -0.55 8.60 8.98 1yp8A17 GLU 3 HA 0.09 0.17 0.86 -0.75 4.29 4.65 1yp8A17 GLU 3 HB2 0.11 0.02 -0.11 -0.04 2.09 2.07 1yp8A17 GLU 3 HB3 0.25 -0.06 -0.03 -0.04 1.99 2.11 1yp8A17 GLU 3 HG2 0.07 0.18 -0.18 -0.04 2.34 2.36 1yp8A17 GLU 3 HG3 0.09 -0.03 -0.43 -0.04 2.34 1.93 1yp8A17 SER 4 H 0.22 0.23 0.15 -0.55 8.46 8.51 1yp8A17 SER 4 HA 0.10 0.12 0.80 -0.75 4.49 4.76 1yp8A17 SER 4 HB2 0.17 0.07 -0.09 -0.04 3.95 4.06 1yp8A17 SER 4 HB3 0.53 -0.07 0.03 -0.04 3.93 4.38 1yp8A17 CYS 5 H 0.05 0.19 -0.12 -0.55 8.50 8.08 1yp8A17 CYS 5 HA 0.00 0.21 0.18 -0.75 4.58 4.22 1yp8A17 CYS 5 HB2 -0.03 -0.15 -0.38 -0.04 2.97 2.38 1yp8A17 CYS 5 HB3 -0.04 -0.02 -0.30 -0.04 2.97 2.57 1yp8A17 PHE 6 H 0.36 0.42 0.31 -0.55 8.34 8.87 1yp8A17 PHE 6 HA -0.00 0.10 0.42 -0.75 4.62 4.38 1yp8A17 PHE 6 HB2 0.09 0.00 0.16 -0.04 3.15 3.36 1yp8A17 PHE 6 HB3 0.03 0.01 0.02 -0.04 3.06 3.08 1yp8A17 PHE 6 HD2 0.05 0.06 -0.07 -0.04 7.28 7.27 1yp8A17 PHE 6 HE2 0.02 -0.01 -0.00 -0.04 7.38 7.34 1yp8A17 PHE 6 HZ 0.00 -0.00 -0.00 -0.04 7.32 7.28 1yp8A17 LEU 7 H 0.06 0.16 -0.15 -0.55 8.37 7.89 1yp8A17 LEU 7 HA 0.02 0.27 0.87 -0.75 4.35 4.75 1yp8A17 LEU 7 HB2 -0.01 0.00 0.23 -0.04 1.64 1.82 1yp8A17 LEU 7 HB3 0.04 0.05 0.02 -0.04 1.64 1.70 1yp8A17 LEU 7 HG 0.01 -0.07 0.05 -0.04 1.64 1.59 1yp8A17 LEU 7 HD13 -0.13 0.03 0.02 -0.04 0.93 0.80 1yp8A17 LEU 7 HD23 0.02 0.01 0.01 -0.04 0.89 0.88 1yp8A17 GLY 8 H -0.00 0.37 -0.56 -0.55 8.43 7.69 1yp8A17 GLY 8 HA2 -0.03 0.05 0.31 -0.51 4.01 3.83 1yp8A17 GLY 8 HA3 -0.03 0.13 0.46 -0.51 4.01 4.06 1yp8A17 THR 9 H -0.08 0.36 -0.80 -0.55 8.28 7.22 1yp8A17 THR 9 HA -0.09 0.12 0.81 -0.75 4.39 4.48 1yp8A17 THR 9 HB -0.13 0.04 0.01 -0.04 4.32 4.20 1yp8A17 THR 9 HG23 -0.09 -0.05 -0.01 -0.04 1.22 1.03 1yp8A17 CYS 10 H -0.12 0.13 0.04 -0.55 8.50 8.00 1yp8A17 CYS 10 HA -0.28 0.10 0.41 -0.75 4.58 4.05 1yp8A17 CYS 10 HB2 -0.05 0.23 -0.01 -0.04 2.97 3.10 1yp8A17 CYS 10 HB3 0.02 -0.17 0.01 -0.04 2.97 2.79 1yp8A17 TYR 11 H 0.11 0.00 0.04 -0.55 8.29 7.89 1yp8A17 TYR 11 HA -0.01 0.26 0.88 -0.75 4.56 4.94 1yp8A17 TYR 11 HB2 -0.02 -0.05 0.05 -0.04 3.06 3.00 1yp8A17 TYR 11 HB3 -0.02 0.03 0.01 -0.04 2.98 2.96 1yp8A17 TYR 11 HD2 -0.04 -0.04 -0.04 -0.04 7.15 6.99 1yp8A17 TYR 11 HE2 -0.11 0.03 0.02 -0.04 6.85 6.75 1yp8A17 THR 12 H 0.17 -0.02 0.09 -0.55 8.28 7.97 1yp8A17 THR 12 HA 0.08 0.09 0.51 -0.75 4.39 4.31 1yp8A17 THR 12 HB 0.11 -0.05 0.06 -0.04 4.32 4.40 1yp8A17 THR 12 HG23 0.10 0.06 -0.12 -0.04 1.22 1.22 1yp8A17 LYS 13 H 0.06 0.16 0.19 -0.55 8.42 8.27 1yp8A17 LYS 13 HA 0.04 0.04 0.37 -0.75 4.32 4.02 1yp8A17 LYS 13 HB2 0.03 0.06 0.12 -0.04 1.87 2.05 1yp8A17 LYS 13 HB3 0.05 -0.01 0.14 -0.04 1.79 1.93 1yp8A17 LYS 13 HG2 0.05 0.01 -0.23 -0.04 1.46 1.25 1yp8A17 LYS 13 HG3 0.03 -0.00 0.01 -0.04 1.46 1.45 1yp8A17 LYS 13 HD2 0.02 0.02 0.01 -0.04 1.69 1.70 1yp8A17 LYS 13 HD3 0.03 -0.00 -0.02 -0.04 1.68 1.65 1yp8A17 LYS 13 HE2 0.03 -0.01 -0.04 -0.04 2.99 2.92 1yp8A17 LYS 13 HE3 0.02 0.01 -0.02 -0.04 2.99 2.96 1yp8A17 GLY 14 H 0.04 0.20 0.09 -0.55 8.43 8.20 1yp8A17 GLY 14 HA2 0.05 0.01 0.30 -0.51 4.01 3.86 1yp8A17 GLY 14 HA3 0.14 0.20 0.79 -0.51 4.01 4.63 1yp8A17 CYS 15 H 0.08 0.41 -0.47 -0.55 8.50 7.97 1yp8A17 CYS 15 HA -0.01 0.13 -0.00 -0.75 4.58 3.94 1yp8A17 CYS 15 HB2 0.06 -0.00 -0.00 -0.04 2.97 2.99 1yp8A17 CYS 15 HB3 0.04 0.02 -0.37 -0.04 2.97 2.62 1yp8A17 SER 16 H -0.12 0.87 0.18 -0.55 8.46 8.85 1yp8A17 SER 16 HA -0.11 0.08 0.92 -0.75 4.49 4.62 1yp8A17 SER 16 HB2 -0.12 0.07 0.13 -0.04 3.95 3.99 1yp8A17 SER 16 HB3 -0.09 0.02 0.05 -0.04 3.93 3.87 1yp8A17 CYS 17 H -0.15 0.11 0.12 -0.55 8.50 8.03 1yp8A17 CYS 17 HA -0.22 0.09 0.18 -0.75 4.58 3.87 1yp8A17 CYS 17 HB2 -0.09 -0.05 0.01 -0.04 2.97 2.80 1yp8A17 CYS 17 HB3 -0.08 0.07 0.02 -0.04 2.97 2.94 1yp8A17 GLY 18 H -0.18 0.61 0.22 -0.55 8.43 8.53 1yp8A17 GLY 18 HA2 0.01 0.08 0.53 -0.51 4.01 4.12 1yp8A17 GLY 18 HA3 0.05 0.02 0.41 -0.51 4.01 3.99 1yp8A17 GLU 19 H 0.30 0.14 0.16 -0.55 8.60 8.65 1yp8A17 GLU 19 HA 0.17 -0.02 0.41 -0.75 4.29 4.09 1yp8A17 GLU 19 HB2 0.14 0.02 0.17 -0.04 2.09 2.38 1yp8A17 GLU 19 HB3 0.19 0.05 0.08 -0.04 1.99 2.27 1yp8A17 GLU 19 HG2 0.08 0.03 0.02 -0.04 2.34 2.43 1yp8A17 GLU 19 HG3 0.21 0.05 -0.11 -0.04 2.34 2.45 1yp8A17 TRP 20 H 0.29 0.12 0.20 -0.55 7.97 8.04 1yp8A17 TRP 20 HA 0.03 0.01 0.33 -0.75 4.62 4.24 1yp8A17 TRP 20 HB2 0.04 -0.07 -0.17 -0.04 3.23 2.99 1yp8A17 TRP 20 HB3 0.06 0.19 0.13 -0.04 3.23 3.57 1yp8A17 TRP 20 HD1 0.04 0.03 0.00 -0.04 7.22 7.26 1yp8A17 TRP 20 HE1 0.03 -0.00 0.01 -0.04 10.20 10.19 1yp8A17 TRP 20 HE3 0.02 -0.05 0.06 -0.04 7.59 7.58 1yp8A17 TRP 20 HZ2 0.01 -0.00 0.00 -0.04 7.44 7.42 1yp8A17 TRP 20 HZ3 0.01 -0.01 0.01 -0.04 7.13 7.10 1yp8A17 TRP 20 HH2 0.01 -0.01 0.00 -0.04 7.19 7.16 1yp8A17 LYS 21 H 0.09 0.02 -0.24 -0.55 8.42 7.74 1yp8A17 LYS 21 HA -0.02 0.04 0.30 -0.75 4.32 3.88 1yp8A17 LYS 21 HB2 -0.17 -0.10 -0.22 -0.04 1.87 1.34 1yp8A17 LYS 21 HB3 -0.19 0.12 0.21 -0.04 1.79 1.89 1yp8A17 LYS 21 HG2 -0.10 -0.02 0.01 -0.04 1.46 1.31 1yp8A17 LYS 21 HG3 -0.14 -0.01 0.02 -0.04 1.46 1.29 1yp8A17 LYS 21 HD2 -0.03 -0.06 0.02 -0.04 1.69 1.58 1yp8A17 LYS 21 HD3 -0.04 0.02 -0.02 -0.04 1.68 1.60 1yp8A17 LYS 21 HE2 -0.03 0.04 -0.06 -0.04 2.99 2.90 1yp8A17 LYS 21 HE3 -0.08 0.00 -0.03 -0.04 2.99 2.84 1yp8A17 LEU 22 H 0.09 0.45 -0.19 -0.55 8.37 8.18 1yp8A17 LEU 22 HA 0.06 0.20 1.04 -0.75 4.35 4.90 1yp8A17 LEU 22 HB2 0.15 0.11 0.10 -0.04 1.64 1.96 1yp8A17 LEU 22 HB3 0.16 0.05 -0.15 -0.04 1.64 1.66 1yp8A17 LEU 22 HG 0.29 0.33 -0.01 -0.04 1.64 2.21 1yp8A17 LEU 22 HD13 0.29 -0.03 -0.36 -0.04 0.93 0.80 1yp8A17 LEU 22 HD23 0.41 -0.04 -0.06 -0.04 0.89 1.16 1yp8A17 CYS 23 H 0.04 0.76 0.29 -0.55 8.50 9.05 1yp8A17 CYS 23 HA -0.27 0.17 0.32 -0.75 4.58 4.05 1yp8A17 CYS 23 HB2 0.04 -0.00 -0.08 -0.04 2.97 2.89 1yp8A17 CYS 23 HB3 -0.04 -0.04 -0.49 -0.04 2.97 2.35 1yp8A17 TYR 24 H -0.58 0.78 0.25 -0.55 8.29 8.19 1yp8A17 TYR 24 HA 0.01 0.27 1.08 -0.75 4.56 5.17 1yp8A17 TYR 24 HB2 -0.07 0.01 -0.06 -0.04 3.06 2.90 1yp8A17 TYR 24 HB3 0.01 0.01 -0.11 -0.04 2.98 2.85 1yp8A17 TYR 24 HD2 -0.02 0.01 -0.10 -0.04 7.15 7.00 1yp8A17 TYR 24 HE2 0.01 -0.11 0.01 -0.04 6.85 6.71 1yp8A17 GLY 25 H -0.06 0.74 0.36 -0.55 8.43 8.92 1yp8A17 GLY 25 HA2 -0.18 0.22 0.26 -0.51 4.01 3.80 1yp8A17 GLY 25 HA3 -1.16 0.00 0.27 -0.51 4.01 2.61 1yp8A17 THR 26 H -0.18 0.40 0.19 -0.55 8.28 8.14 1yp8A17 THR 26 HA -0.21 0.44 0.49 -0.75 4.39 4.35 1yp8A17 THR 26 HB -0.02 0.09 -0.13 -0.04 4.32 4.22 1yp8A17 THR 26 HG23 0.02 0.02 0.09 -0.04 1.22 1.31 1yp8A17 ASN 27 H -0.06 0.41 0.08 -0.55 8.53 8.41 1yp8A17 ASN 27 HA 0.03 0.11 0.85 -0.75 4.76 5.00 1yp8A17 ASN 27 HB2 0.09 0.02 0.06 -0.04 2.88 3.00 1yp8A17 ASN 27 HB3 0.15 -0.01 0.10 -0.04 2.79 2.99 1yp8A17 ASN 27 HD21 0.10 0.00 -0.03 -0.04 7.03 7.05 1yp8A17 ASN 27 HD22 0.13 0.01 0.00 -0.04 7.74 7.85 1yp8A17 GLY 28 H 0.02 0.24 0.21 -0.55 8.43 8.36 1yp8A17 GLY 28 HA2 0.02 0.05 0.33 -0.51 4.01 3.90 1yp8A17 GLY 28 HA3 0.03 0.08 0.40 -0.51 4.01 4.01 1yp8A17 GLY 29 H 0.00 0.16 -0.51 -0.55 8.43 7.53 1yp8A17 GLY 29 HA2 -0.01 0.01 0.19 -0.51 4.01 3.69 1yp8A17 GLY 29 HA3 0.00 0.17 0.62 -0.51 4.01 4.30 1yp8A17 THR 30 H 0.03 0.45 -0.69 -0.55 8.28 7.53 1yp8A17 THR 30 HA 0.06 0.05 0.50 -0.75 4.39 4.25 1yp8A17 THR 30 HB 0.27 -0.14 0.10 -0.04 4.32 4.50 1yp8A17 THR 30 HG23 0.24 0.01 -0.09 -0.04 1.22 1.34 1yp8A17 ILE 31 H 0.01 0.17 0.23 -0.55 8.25 8.10 1yp8A17 ILE 31 HA -0.32 0.61 0.94 -0.75 4.18 4.66 1yp8A17 ILE 31 HB -0.05 -0.06 0.10 -0.04 1.89 1.83 1yp8A17 ILE 31 HG12 -0.06 0.20 -0.03 -0.04 1.49 1.56 1yp8A17 ILE 31 HG13 -0.10 -0.05 -0.01 -0.04 1.21 1.01 1yp8A17 ILE 31 HG23 -0.16 -0.02 -0.07 -0.04 0.93 0.65 1yp8A17 ILE 31 HD13 -0.12 0.03 -0.11 -0.04 0.88 0.64 1yp8A17 PHE 32 H -0.46 0.55 0.23 -0.55 8.34 8.11 1yp8A17 PHE 32 HA 0.03 0.04 0.58 -0.75 4.62 4.52 1yp8A17 PHE 32 HB2 0.04 0.07 -0.01 -0.04 3.15 3.21 1yp8A17 PHE 32 HB3 0.03 0.09 -0.04 -0.04 3.06 3.09 1yp8A17 PHE 32 HD2 0.04 0.07 -0.30 -0.04 7.28 7.05 1yp8A17 PHE 32 HE2 0.03 -0.01 -0.11 -0.04 7.38 7.26 1yp8A17 PHE 32 HZ 0.03 -0.02 -0.04 -0.04 7.32 7.25 1yp8A17 ASP 33 H 0.17 0.08 0.06 -0.55 8.40 8.16 1yp8A17 ASP 33 HA 0.17 0.10 0.36 -0.75 4.63 4.51 1yp8A17 ASP 33 HB2 0.10 -0.05 0.05 -0.04 2.71 2.78 1yp8A17 ASP 33 HB3 0.11 -0.08 0.09 -0.04 2.70 2.78