============================================================================= 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 -13.258 -5.858 0.659 -99.200 -91.000 TYR 11 0.840 -2.622 -9.899 0.399 -99.200 -91.000 TRP 20 1.040 -5.265 7.167 -2.409 -99.200 -91.000 TRP6 20 1.020 -4.319 9.311 -2.674 -99.200 -91.000 TYR 24 0.840 -0.346 5.882 -4.308 -99.200 -91.000 PHE 32 1.000 7.259 1.550 -5.148 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yp8A1 CYS 1 HA 0.05 0.18 0.20 -0.75 4.58 4.26 1yp8A1 CYS 1 HB2 0.07 0.11 -0.03 -0.04 2.97 3.07 1yp8A1 CYS 1 HB3 0.09 -0.06 -0.10 -0.04 2.97 2.85 1yp8A1 GLY 2 H 0.01 0.15 0.03 -0.55 8.43 8.08 1yp8A1 GLY 2 HA2 -0.00 0.16 0.53 -0.51 4.01 4.20 1yp8A1 GLY 2 HA3 -0.01 -0.01 0.42 -0.51 4.01 3.90 1yp8A1 GLU 3 H 0.05 0.67 -0.69 -0.55 8.60 8.08 1yp8A1 GLU 3 HA 0.04 0.07 0.48 -0.75 4.29 4.12 1yp8A1 GLU 3 HB2 0.10 0.19 0.03 -0.04 2.09 2.37 1yp8A1 GLU 3 HB3 0.12 -0.18 0.08 -0.04 1.99 1.98 1yp8A1 GLU 3 HG2 0.09 0.05 -0.12 -0.04 2.34 2.32 1yp8A1 GLU 3 HG3 0.12 0.09 -0.05 -0.04 2.34 2.46 1yp8A1 SER 4 H 0.12 0.02 0.04 -0.55 8.46 8.09 1yp8A1 SER 4 HA 0.10 0.26 0.61 -0.75 4.49 4.70 1yp8A1 SER 4 HB2 -0.00 -0.05 0.13 -0.04 3.95 3.99 1yp8A1 SER 4 HB3 0.05 0.00 0.17 -0.04 3.93 4.11 1yp8A1 CYS 5 H 0.15 0.19 -0.13 -0.55 8.50 8.15 1yp8A1 CYS 5 HA 0.17 0.24 0.36 -0.75 4.58 4.59 1yp8A1 CYS 5 HB2 0.08 0.07 -0.27 -0.04 2.97 2.81 1yp8A1 CYS 5 HB3 0.11 -0.09 -0.30 -0.04 2.97 2.66 1yp8A1 PHE 6 H 0.28 0.78 -0.15 -0.55 8.34 8.70 1yp8A1 PHE 6 HA 0.05 0.10 0.28 -0.75 4.62 4.30 1yp8A1 PHE 6 HB2 0.05 0.02 0.07 -0.04 3.15 3.25 1yp8A1 PHE 6 HB3 0.06 -0.05 0.11 -0.04 3.06 3.14 1yp8A1 PHE 6 HD2 0.04 -0.00 -0.01 -0.04 7.28 7.27 1yp8A1 PHE 6 HE2 0.02 -0.01 -0.01 -0.04 7.38 7.35 1yp8A1 PHE 6 HZ 0.02 -0.01 -0.01 -0.04 7.32 7.28 1yp8A1 LEU 7 H 0.13 0.03 -0.15 -0.55 8.37 7.83 1yp8A1 LEU 7 HA -0.19 0.16 0.57 -0.75 4.35 4.14 1yp8A1 LEU 7 HB2 0.02 -0.11 0.12 -0.04 1.64 1.62 1yp8A1 LEU 7 HB3 -0.03 0.03 0.03 -0.04 1.64 1.63 1yp8A1 LEU 7 HG 0.13 -0.04 0.04 -0.04 1.64 1.73 1yp8A1 LEU 7 HD13 0.05 0.00 0.01 -0.04 0.93 0.95 1yp8A1 LEU 7 HD23 -0.03 0.03 -0.03 -0.04 0.89 0.81 1yp8A1 GLY 8 H 0.03 -0.02 -0.17 -0.55 8.43 7.72 1yp8A1 GLY 8 HA2 0.00 0.15 0.25 -0.51 4.01 3.91 1yp8A1 GLY 8 HA3 -0.02 0.11 0.47 -0.51 4.01 4.06 1yp8A1 THR 9 H -0.00 0.07 0.06 -0.55 8.28 7.86 1yp8A1 THR 9 HA -0.00 0.13 0.69 -0.75 4.39 4.46 1yp8A1 THR 9 HB -0.07 0.14 -0.01 -0.04 4.32 4.35 1yp8A1 THR 9 HG23 -0.03 0.01 -0.03 -0.04 1.22 1.13 1yp8A1 CYS 10 H 0.02 0.18 0.18 -0.55 8.50 8.34 1yp8A1 CYS 10 HA 0.18 0.07 0.71 -0.75 4.58 4.79 1yp8A1 CYS 10 HB2 0.08 0.29 -0.01 -0.04 2.97 3.29 1yp8A1 CYS 10 HB3 0.14 -0.16 0.04 -0.04 2.97 2.94 1yp8A1 TYR 11 H 0.39 0.00 0.10 -0.55 8.29 8.23 1yp8A1 TYR 11 HA 0.03 0.20 0.65 -0.75 4.56 4.69 1yp8A1 TYR 11 HB2 0.03 -0.07 0.12 -0.04 3.06 3.10 1yp8A1 TYR 11 HB3 0.03 0.04 -0.02 -0.04 2.98 2.99 1yp8A1 TYR 11 HD2 0.03 -0.08 -0.01 -0.04 7.15 7.05 1yp8A1 TYR 11 HE2 0.04 0.04 -0.01 -0.04 6.85 6.88 1yp8A1 THR 12 H 0.18 -0.03 0.04 -0.55 8.28 7.92 1yp8A1 THR 12 HA 0.10 0.06 0.44 -0.75 4.39 4.23 1yp8A1 THR 12 HB 0.11 -0.05 0.04 -0.04 4.32 4.38 1yp8A1 THR 12 HG23 0.11 0.05 -0.09 -0.04 1.22 1.25 1yp8A1 LYS 13 H 0.07 0.13 0.21 -0.55 8.42 8.28 1yp8A1 LYS 13 HA 0.05 0.07 0.37 -0.75 4.32 4.05 1yp8A1 LYS 13 HB2 0.04 0.07 0.14 -0.04 1.87 2.08 1yp8A1 LYS 13 HB3 0.06 -0.01 0.13 -0.04 1.79 1.92 1yp8A1 LYS 13 HG2 0.04 0.01 -0.24 -0.04 1.46 1.23 1yp8A1 LYS 13 HG3 0.03 0.00 0.03 -0.04 1.46 1.48 1yp8A1 LYS 13 HD2 0.03 0.02 0.01 -0.04 1.69 1.71 1yp8A1 LYS 13 HD3 0.04 -0.01 -0.02 -0.04 1.68 1.65 1yp8A1 LYS 13 HE2 0.03 -0.02 -0.04 -0.04 2.99 2.92 1yp8A1 LYS 13 HE3 0.02 0.01 -0.01 -0.04 2.99 2.97 1yp8A1 GLY 14 H 0.04 0.19 0.08 -0.55 8.43 8.19 1yp8A1 GLY 14 HA2 0.02 0.05 0.30 -0.51 4.01 3.86 1yp8A1 GLY 14 HA3 0.05 0.16 0.69 -0.51 4.01 4.40 1yp8A1 CYS 15 H 0.07 0.41 -0.62 -0.55 8.50 7.81 1yp8A1 CYS 15 HA 0.01 0.21 -0.05 -0.75 4.58 4.00 1yp8A1 CYS 15 HB2 0.09 0.04 -0.01 -0.04 2.97 3.05 1yp8A1 CYS 15 HB3 0.09 -0.02 -0.38 -0.04 2.97 2.62 1yp8A1 SER 16 H 0.05 0.85 0.27 -0.55 8.46 9.08 1yp8A1 SER 16 HA 0.03 0.10 0.83 -0.75 4.49 4.70 1yp8A1 SER 16 HB2 0.01 0.03 0.13 -0.04 3.95 4.07 1yp8A1 SER 16 HB3 -0.01 0.02 -0.01 -0.04 3.93 3.90 1yp8A1 CYS 17 H 0.04 0.18 0.10 -0.55 8.50 8.27 1yp8A1 CYS 17 HA 0.12 -0.09 0.08 -0.75 4.58 3.94 1yp8A1 CYS 17 HB2 0.06 -0.04 0.05 -0.04 2.97 3.00 1yp8A1 CYS 17 HB3 0.02 0.05 0.16 -0.04 2.97 3.17 1yp8A1 GLY 18 H 0.15 0.59 0.05 -0.55 8.43 8.67 1yp8A1 GLY 18 HA2 -0.27 0.07 0.48 -0.51 4.01 3.78 1yp8A1 GLY 18 HA3 -0.40 0.09 0.37 -0.51 4.01 3.57 1yp8A1 GLU 19 H -0.54 0.16 0.16 -0.55 8.60 7.84 1yp8A1 GLU 19 HA -0.17 0.12 0.36 -0.75 4.29 3.85 1yp8A1 GLU 19 HB2 -0.30 0.03 0.16 -0.04 2.09 1.94 1yp8A1 GLU 19 HB3 -0.49 -0.04 0.11 -0.04 1.99 1.53 1yp8A1 GLU 19 HG2 -0.09 0.03 -0.17 -0.04 2.34 2.07 1yp8A1 GLU 19 HG3 -0.11 0.02 0.06 -0.04 2.34 2.27 1yp8A1 TRP 20 H -0.90 0.05 -0.36 -0.55 7.97 6.21 1yp8A1 TRP 20 HA 0.01 0.12 0.40 -0.75 4.62 4.39 1yp8A1 TRP 20 HB2 0.02 0.05 0.12 -0.04 3.23 3.38 1yp8A1 TRP 20 HB3 -0.01 -0.01 0.05 -0.04 3.23 3.22 1yp8A1 TRP 20 HD1 0.06 -0.01 -0.38 -0.04 7.22 6.85 1yp8A1 TRP 20 HE1 -0.19 0.15 -0.01 -0.04 10.20 10.10 1yp8A1 TRP 20 HE3 -0.04 0.01 -0.01 -0.04 7.59 7.51 1yp8A1 TRP 20 HZ2 -0.90 0.02 -0.02 -0.04 7.44 6.50 1yp8A1 TRP 20 HZ3 -0.07 0.01 -0.01 -0.04 7.13 7.02 1yp8A1 TRP 20 HH2 -0.19 0.01 -0.01 -0.04 7.19 6.95 1yp8A1 LYS 21 H 0.08 0.30 -1.22 -0.55 8.42 7.02 1yp8A1 LYS 21 HA 0.12 0.06 0.15 -0.75 4.32 3.88 1yp8A1 LYS 21 HB2 0.11 0.02 -0.11 -0.04 1.87 1.85 1yp8A1 LYS 21 HB3 0.16 0.06 0.06 -0.04 1.79 2.02 1yp8A1 LYS 21 HG2 0.15 -0.11 -0.02 -0.04 1.46 1.43 1yp8A1 LYS 21 HG3 0.10 0.07 -0.05 -0.04 1.46 1.53 1yp8A1 LYS 21 HD2 0.08 0.00 -0.02 -0.04 1.69 1.71 1yp8A1 LYS 21 HD3 0.14 -0.05 -0.03 -0.04 1.68 1.70 1yp8A1 LYS 21 HE2 0.11 -0.03 0.02 -0.04 2.99 3.05 1yp8A1 LYS 21 HE3 0.24 -0.16 -0.09 -0.04 2.99 2.94 1yp8A1 LEU 22 H 0.39 0.28 -0.28 -0.55 8.37 8.21 1yp8A1 LEU 22 HA 0.25 0.11 0.77 -0.75 4.35 4.73 1yp8A1 LEU 22 HB2 0.69 -0.11 -0.08 -0.04 1.64 2.10 1yp8A1 LEU 22 HB3 0.35 0.07 -0.07 -0.04 1.64 1.96 1yp8A1 LEU 22 HG 0.24 0.28 -0.48 -0.04 1.64 1.65 1yp8A1 LEU 22 HD13 -0.11 -0.03 -0.06 -0.04 0.93 0.69 1yp8A1 LEU 22 HD23 0.10 -0.02 0.05 -0.04 0.89 0.98 1yp8A1 CYS 23 H 0.20 0.12 0.01 -0.55 8.50 8.28 1yp8A1 CYS 23 HA 0.20 0.23 0.05 -0.75 4.58 4.31 1yp8A1 CYS 23 HB2 0.12 -0.02 -0.03 -0.04 2.97 3.00 1yp8A1 CYS 23 HB3 0.12 0.04 -0.53 -0.04 2.97 2.56 1yp8A1 TYR 24 H 0.26 0.70 0.33 -0.55 8.29 9.03 1yp8A1 TYR 24 HA 0.06 0.27 1.08 -0.75 4.56 5.21 1yp8A1 TYR 24 HB2 0.09 -0.01 0.17 -0.04 3.06 3.27 1yp8A1 TYR 24 HB3 0.01 0.02 -0.07 -0.04 2.98 2.89 1yp8A1 TYR 24 HD2 0.21 0.02 -0.39 -0.04 7.15 6.95 1yp8A1 TYR 24 HE2 0.08 -0.01 -0.11 -0.04 6.85 6.77 1yp8A1 GLY 25 H -0.19 0.74 0.37 -0.55 8.43 8.80 1yp8A1 GLY 25 HA2 -0.19 0.09 0.07 -0.51 4.01 3.48 1yp8A1 GLY 25 HA3 -0.84 0.02 0.27 -0.51 4.01 2.94 1yp8A1 THR 26 H -0.18 0.51 0.16 -0.55 8.28 8.23 1yp8A1 THR 26 HA -0.22 0.47 0.74 -0.75 4.39 4.62 1yp8A1 THR 26 HB -0.05 -0.06 0.23 -0.04 4.32 4.40 1yp8A1 THR 26 HG23 -0.04 -0.02 -0.14 -0.04 1.22 0.98 1yp8A1 ASN 27 H -0.13 0.42 -0.03 -0.55 8.53 8.23 1yp8A1 ASN 27 HA 0.03 0.09 0.86 -0.75 4.76 4.99 1yp8A1 ASN 27 HB2 0.28 0.05 0.11 -0.04 2.88 3.28 1yp8A1 ASN 27 HB3 0.12 0.02 -0.01 -0.04 2.79 2.87 1yp8A1 ASN 27 HD21 0.06 -0.02 -0.22 -0.04 7.03 6.82 1yp8A1 ASN 27 HD22 0.05 -0.01 0.02 -0.04 7.74 7.76 1yp8A1 GLY 28 H 0.03 0.20 0.19 -0.55 8.43 8.30 1yp8A1 GLY 28 HA2 0.03 0.05 0.34 -0.51 4.01 3.91 1yp8A1 GLY 28 HA3 0.05 0.09 0.41 -0.51 4.01 4.05 1yp8A1 GLY 29 H 0.01 0.14 -0.41 -0.55 8.43 7.62 1yp8A1 GLY 29 HA2 0.01 0.01 0.17 -0.51 4.01 3.69 1yp8A1 GLY 29 HA3 0.02 0.11 0.42 -0.51 4.01 4.05 1yp8A1 THR 30 H 0.05 0.37 -0.86 -0.55 8.28 7.29 1yp8A1 THR 30 HA 0.08 0.08 0.67 -0.75 4.39 4.46 1yp8A1 THR 30 HB 0.29 -0.03 0.09 -0.04 4.32 4.63 1yp8A1 THR 30 HG23 0.25 0.00 -0.11 -0.04 1.22 1.32 1yp8A1 ILE 31 H 0.06 0.16 0.19 -0.55 8.25 8.11 1yp8A1 ILE 31 HA -0.23 0.55 1.03 -0.75 4.18 4.78 1yp8A1 ILE 31 HB 0.07 -0.04 0.11 -0.04 1.89 1.98 1yp8A1 ILE 31 HG12 -0.02 0.01 -0.15 -0.04 1.49 1.30 1yp8A1 ILE 31 HG13 0.01 0.08 -0.12 -0.04 1.21 1.15 1yp8A1 ILE 31 HG23 0.14 -0.01 -0.11 -0.04 0.93 0.91 1yp8A1 ILE 31 HD13 0.03 -0.01 -0.02 -0.04 0.88 0.84 1yp8A1 PHE 32 H -0.46 0.64 0.31 -0.55 8.34 8.27 1yp8A1 PHE 32 HA -0.01 0.05 0.61 -0.75 4.62 4.52 1yp8A1 PHE 32 HB2 -0.04 0.06 0.01 -0.04 3.15 3.14 1yp8A1 PHE 32 HB3 -0.00 0.08 -0.08 -0.04 3.06 3.01 1yp8A1 PHE 32 HD2 -0.01 0.06 -0.30 -0.04 7.28 6.99 1yp8A1 PHE 32 HE2 0.01 -0.01 -0.07 -0.04 7.38 7.27 1yp8A1 PHE 32 HZ 0.02 -0.02 -0.05 -0.04 7.32 7.22 1yp8A1 ASP 33 H -0.05 0.09 0.07 -0.55 8.40 7.95 1yp8A1 ASP 33 HA -1.02 0.08 0.39 -0.75 4.63 3.32 1yp8A1 ASP 33 HB2 -0.38 -0.07 0.07 -0.04 2.71 2.30 1yp8A1 ASP 33 HB3 -0.18 -0.06 0.07 -0.04 2.70 2.50