============================================================================= 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 -7.810 -7.058 -0.608 -99.200 -91.000 TYR 11 0.840 0.809 -11.148 -0.139 -99.200 -91.000 TRP 20 1.040 -9.130 9.004 -2.791 -99.200 -91.000 TRP6 20 1.020 -7.212 10.222 -2.145 -99.200 -91.000 TYR 24 0.840 -0.436 5.744 -4.212 -99.200 -91.000 PHE 32 1.000 7.381 1.360 -5.002 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yp8A11 CYS 1 HA 0.02 0.16 0.19 -0.75 4.58 4.20 1yp8A11 CYS 1 HB2 -0.03 -0.01 -0.16 -0.04 2.97 2.73 1yp8A11 CYS 1 HB3 0.03 -0.03 -0.14 -0.04 2.97 2.79 1yp8A11 GLY 2 H 0.00 0.13 0.03 -0.55 8.43 8.05 1yp8A11 GLY 2 HA2 -0.02 0.14 0.51 -0.51 4.01 4.13 1yp8A11 GLY 2 HA3 0.00 -0.01 0.42 -0.51 4.01 3.92 1yp8A11 GLU 3 H -0.01 0.84 -0.10 -0.55 8.60 8.78 1yp8A11 GLU 3 HA 0.03 0.18 0.78 -0.75 4.29 4.53 1yp8A11 GLU 3 HB2 -0.02 0.03 -0.22 -0.04 2.09 1.85 1yp8A11 GLU 3 HB3 -0.07 -0.13 0.03 -0.04 1.99 1.78 1yp8A11 GLU 3 HG2 0.06 0.15 -0.11 -0.04 2.34 2.39 1yp8A11 GLU 3 HG3 0.03 -0.05 -0.50 -0.04 2.34 1.78 1yp8A11 SER 4 H -0.18 0.17 0.08 -0.55 8.46 7.98 1yp8A11 SER 4 HA -0.03 0.20 0.60 -0.75 4.49 4.51 1yp8A11 SER 4 HB2 0.14 -0.11 0.06 -0.04 3.95 4.00 1yp8A11 SER 4 HB3 0.08 0.17 0.07 -0.04 3.93 4.21 1yp8A11 CYS 5 H -0.07 0.37 -0.25 -0.55 8.50 8.00 1yp8A11 CYS 5 HA -0.28 0.13 0.08 -0.75 4.58 3.76 1yp8A11 CYS 5 HB2 -0.04 0.06 -0.22 -0.04 2.97 2.73 1yp8A11 CYS 5 HB3 -0.06 -0.07 -0.20 -0.04 2.97 2.60 1yp8A11 PHE 6 H -0.81 0.71 -0.29 -0.55 8.34 7.39 1yp8A11 PHE 6 HA 0.02 0.10 0.38 -0.75 4.62 4.37 1yp8A11 PHE 6 HB2 0.01 0.01 0.01 -0.04 3.15 3.14 1yp8A11 PHE 6 HB3 0.02 0.02 0.04 -0.04 3.06 3.09 1yp8A11 PHE 6 HD2 0.02 0.01 -0.04 -0.04 7.28 7.23 1yp8A11 PHE 6 HE2 0.00 -0.02 0.04 -0.04 7.38 7.37 1yp8A11 PHE 6 HZ -0.01 -0.04 0.05 -0.04 7.32 7.28 1yp8A11 LEU 7 H 0.00 0.16 -0.25 -0.55 8.37 7.73 1yp8A11 LEU 7 HA 0.15 0.22 0.79 -0.75 4.35 4.76 1yp8A11 LEU 7 HB2 0.38 -0.02 0.03 -0.04 1.64 1.99 1yp8A11 LEU 7 HB3 0.14 0.07 0.14 -0.04 1.64 1.95 1yp8A11 LEU 7 HG 0.08 -0.01 0.17 -0.04 1.64 1.84 1yp8A11 LEU 7 HD13 0.08 0.01 0.03 -0.04 0.93 1.00 1yp8A11 LEU 7 HD23 0.10 -0.00 0.03 -0.04 0.89 0.97 1yp8A11 GLY 8 H 0.04 0.38 -0.71 -0.55 8.43 7.60 1yp8A11 GLY 8 HA2 0.01 0.05 0.33 -0.51 4.01 3.89 1yp8A11 GLY 8 HA3 0.02 0.09 0.45 -0.51 4.01 4.05 1yp8A11 THR 9 H -0.00 0.43 -0.81 -0.55 8.28 7.34 1yp8A11 THR 9 HA -0.02 0.13 0.88 -0.75 4.39 4.62 1yp8A11 THR 9 HB 0.00 0.00 -0.09 -0.04 4.32 4.20 1yp8A11 THR 9 HG23 0.03 0.05 -0.07 -0.04 1.22 1.19 1yp8A11 CYS 10 H -0.03 0.15 0.07 -0.55 8.50 8.15 1yp8A11 CYS 10 HA -0.13 0.08 0.43 -0.75 4.58 4.21 1yp8A11 CYS 10 HB2 -0.01 0.28 -0.09 -0.04 2.97 3.10 1yp8A11 CYS 10 HB3 -0.03 -0.15 -0.07 -0.04 2.97 2.69 1yp8A11 TYR 11 H 0.08 0.04 0.07 -0.55 8.29 7.93 1yp8A11 TYR 11 HA -0.00 0.21 0.64 -0.75 4.56 4.65 1yp8A11 TYR 11 HB2 0.02 0.04 0.05 -0.04 3.06 3.13 1yp8A11 TYR 11 HB3 0.01 -0.06 0.09 -0.04 2.98 2.99 1yp8A11 TYR 11 HD2 0.03 0.02 -0.01 -0.04 7.15 7.14 1yp8A11 TYR 11 HE2 0.03 0.01 -0.02 -0.04 6.85 6.83 1yp8A11 THR 12 H 0.06 -0.02 0.00 -0.55 8.28 7.77 1yp8A11 THR 12 HA -0.16 0.06 0.43 -0.75 4.39 3.97 1yp8A11 THR 12 HB 0.03 -0.06 0.02 -0.04 4.32 4.27 1yp8A11 THR 12 HG23 0.03 0.05 -0.10 -0.04 1.22 1.16 1yp8A11 LYS 13 H -0.12 0.13 0.19 -0.55 8.42 8.07 1yp8A11 LYS 13 HA -0.04 0.07 0.34 -0.75 4.32 3.94 1yp8A11 LYS 13 HB2 -0.02 0.01 -0.01 -0.04 1.87 1.80 1yp8A11 LYS 13 HB3 -0.06 0.07 0.11 -0.04 1.79 1.87 1yp8A11 LYS 13 HG2 -0.05 0.03 0.05 -0.04 1.46 1.45 1yp8A11 LYS 13 HG3 -0.08 -0.03 0.16 -0.04 1.46 1.47 1yp8A11 LYS 13 HD2 -0.01 0.02 0.02 -0.04 1.69 1.67 1yp8A11 LYS 13 HD3 0.01 -0.05 0.07 -0.04 1.68 1.67 1yp8A11 LYS 13 HE2 0.01 0.02 -0.21 -0.04 2.99 2.76 1yp8A11 LYS 13 HE3 -0.00 0.02 -0.04 -0.04 2.99 2.93 1yp8A11 GLY 14 H -0.01 0.20 0.07 -0.55 8.43 8.13 1yp8A11 GLY 14 HA2 -0.02 0.05 0.30 -0.51 4.01 3.83 1yp8A11 GLY 14 HA3 0.02 0.17 0.67 -0.51 4.01 4.36 1yp8A11 CYS 15 H -0.00 0.46 -0.59 -0.55 8.50 7.82 1yp8A11 CYS 15 HA -0.06 0.09 -0.11 -0.75 4.58 3.73 1yp8A11 CYS 15 HB2 0.00 0.05 -0.04 -0.04 2.97 2.94 1yp8A11 CYS 15 HB3 -0.00 -0.06 -0.32 -0.04 2.97 2.55 1yp8A11 SER 16 H -0.01 0.86 0.22 -0.55 8.46 8.98 1yp8A11 SER 16 HA -0.00 0.07 0.67 -0.75 4.49 4.48 1yp8A11 SER 16 HB2 0.01 0.02 0.11 -0.04 3.95 4.05 1yp8A11 SER 16 HB3 -0.01 0.02 0.04 -0.04 3.93 3.94 1yp8A11 CYS 17 H 0.00 0.13 0.16 -0.55 8.50 8.25 1yp8A11 CYS 17 HA 0.04 0.22 0.50 -0.75 4.58 4.58 1yp8A11 CYS 17 HB2 -0.01 -0.04 0.11 -0.04 2.97 2.99 1yp8A11 CYS 17 HB3 -0.00 -0.02 0.17 -0.04 2.97 3.08 1yp8A11 GLY 18 H 0.12 0.54 -0.22 -0.55 8.43 8.32 1yp8A11 GLY 18 HA2 0.06 0.17 0.56 -0.51 4.01 4.29 1yp8A11 GLY 18 HA3 0.21 -0.02 0.14 -0.51 4.01 3.83 1yp8A11 GLU 19 H 0.03 0.19 0.12 -0.55 8.60 8.39 1yp8A11 GLU 19 HA -0.16 0.12 0.35 -0.75 4.29 3.85 1yp8A11 GLU 19 HB2 -0.33 0.05 0.14 -0.04 2.09 1.91 1yp8A11 GLU 19 HB3 -0.92 -0.05 0.11 -0.04 1.99 1.09 1yp8A11 GLU 19 HG2 -0.87 0.02 -0.21 -0.04 2.34 1.23 1yp8A11 GLU 19 HG3 -0.40 0.03 0.05 -0.04 2.34 1.97 1yp8A11 TRP 20 H 0.51 0.04 -0.30 -0.55 7.97 7.68 1yp8A11 TRP 20 HA 0.01 0.16 0.47 -0.75 4.62 4.50 1yp8A11 TRP 20 HB2 0.04 -0.04 0.04 -0.04 3.23 3.23 1yp8A11 TRP 20 HB3 0.03 0.06 0.14 -0.04 3.23 3.42 1yp8A11 TRP 20 HD1 0.01 0.03 -0.00 -0.04 7.22 7.23 1yp8A11 TRP 20 HE1 0.00 0.02 -0.02 -0.04 10.20 10.16 1yp8A11 TRP 20 HE3 -0.03 -0.09 -0.01 -0.04 7.59 7.42 1yp8A11 TRP 20 HZ2 -0.01 0.02 -0.01 -0.04 7.44 7.40 1yp8A11 TRP 20 HZ3 -0.09 -0.00 0.01 -0.04 7.13 7.00 1yp8A11 TRP 20 HH2 -0.04 0.02 -0.00 -0.04 7.19 7.13 1yp8A11 LYS 21 H 0.06 0.47 -0.89 -0.55 8.42 7.51 1yp8A11 LYS 21 HA 0.05 0.07 0.26 -0.75 4.32 3.95 1yp8A11 LYS 21 HB2 0.07 0.01 -0.11 -0.04 1.87 1.79 1yp8A11 LYS 21 HB3 0.11 0.12 0.06 -0.04 1.79 2.03 1yp8A11 LYS 21 HG2 0.07 -0.15 -0.01 -0.04 1.46 1.34 1yp8A11 LYS 21 HG3 0.05 0.08 -0.08 -0.04 1.46 1.47 1yp8A11 LYS 21 HD2 0.07 0.02 -0.03 -0.04 1.69 1.70 1yp8A11 LYS 21 HD3 0.10 -0.00 -0.02 -0.04 1.68 1.71 1yp8A11 LYS 21 HE2 0.18 -0.10 -0.11 -0.04 2.99 2.91 1yp8A11 LYS 21 HE3 0.11 0.09 -0.06 -0.04 2.99 3.09 1yp8A11 LEU 22 H 0.18 0.17 -0.32 -0.55 8.37 7.85 1yp8A11 LEU 22 HA 0.10 0.36 0.91 -0.75 4.35 4.97 1yp8A11 LEU 22 HB2 0.36 -0.15 -0.04 -0.04 1.64 1.77 1yp8A11 LEU 22 HB3 0.21 -0.02 0.19 -0.04 1.64 1.97 1yp8A11 LEU 22 HG 0.27 0.11 -0.31 -0.04 1.64 1.66 1yp8A11 LEU 22 HD13 0.20 -0.02 -0.02 -0.04 0.93 1.04 1yp8A11 LEU 22 HD23 0.09 0.06 -0.00 -0.04 0.89 1.00 1yp8A11 CYS 23 H 0.09 0.36 0.14 -0.55 8.50 8.54 1yp8A11 CYS 23 HA 0.10 0.25 0.52 -0.75 4.58 4.69 1yp8A11 CYS 23 HB2 -0.01 0.06 -0.15 -0.04 2.97 2.82 1yp8A11 CYS 23 HB3 0.00 -0.02 -0.28 -0.04 2.97 2.62 1yp8A11 TYR 24 H 0.16 0.78 0.15 -0.55 8.29 8.83 1yp8A11 TYR 24 HA -0.06 0.31 1.10 -0.75 4.56 5.16 1yp8A11 TYR 24 HB2 -0.04 -0.01 0.05 -0.04 3.06 3.02 1yp8A11 TYR 24 HB3 -0.10 0.03 -0.12 -0.04 2.98 2.75 1yp8A11 TYR 24 HD2 -0.00 -0.09 -0.36 -0.04 7.15 6.67 1yp8A11 TYR 24 HE2 0.01 -0.03 -0.07 -0.04 6.85 6.72 1yp8A11 GLY 25 H -0.26 0.63 0.32 -0.55 8.43 8.58 1yp8A11 GLY 25 HA2 -0.26 0.08 -0.05 -0.51 4.01 3.27 1yp8A11 GLY 25 HA3 -0.98 0.02 0.26 -0.51 4.01 2.80 1yp8A11 THR 26 H -0.21 0.65 0.21 -0.55 8.28 8.37 1yp8A11 THR 26 HA -0.23 0.48 0.83 -0.75 4.39 4.72 1yp8A11 THR 26 HB -0.06 -0.09 0.25 -0.04 4.32 4.38 1yp8A11 THR 26 HG23 -0.06 -0.03 -0.14 -0.04 1.22 0.95 1yp8A11 ASN 27 H -0.13 0.45 -0.11 -0.55 8.53 8.18 1yp8A11 ASN 27 HA 0.04 0.07 0.73 -0.75 4.76 4.84 1yp8A11 ASN 27 HB2 0.28 0.01 0.03 -0.04 2.88 3.16 1yp8A11 ASN 27 HB3 0.32 0.03 0.12 -0.04 2.79 3.22 1yp8A11 ASN 27 HD21 0.10 0.01 -0.13 -0.04 7.03 6.97 1yp8A11 ASN 27 HD22 0.05 -0.00 -0.08 -0.04 7.74 7.67 1yp8A11 GLY 28 H 0.02 0.22 0.20 -0.55 8.43 8.33 1yp8A11 GLY 28 HA2 0.02 0.04 0.33 -0.51 4.01 3.90 1yp8A11 GLY 28 HA3 0.03 0.09 0.41 -0.51 4.01 4.03 1yp8A11 GLY 29 H 0.00 0.16 -0.39 -0.55 8.43 7.66 1yp8A11 GLY 29 HA2 -0.00 0.00 0.19 -0.51 4.01 3.69 1yp8A11 GLY 29 HA3 0.01 0.12 0.46 -0.51 4.01 4.10 1yp8A11 THR 30 H 0.05 0.35 -0.86 -0.55 8.28 7.27 1yp8A11 THR 30 HA 0.06 0.08 0.65 -0.75 4.39 4.43 1yp8A11 THR 30 HB 0.26 -0.03 0.08 -0.04 4.32 4.59 1yp8A11 THR 30 HG23 0.20 0.00 -0.10 -0.04 1.22 1.29 1yp8A11 ILE 31 H 0.05 0.16 0.18 -0.55 8.25 8.09 1yp8A11 ILE 31 HA -0.20 0.46 0.97 -0.75 4.18 4.65 1yp8A11 ILE 31 HB 0.04 -0.04 0.11 -0.04 1.89 1.96 1yp8A11 ILE 31 HG12 -0.04 0.02 -0.16 -0.04 1.49 1.27 1yp8A11 ILE 31 HG13 -0.01 0.08 -0.15 -0.04 1.21 1.10 1yp8A11 ILE 31 HG23 0.08 -0.01 -0.18 -0.04 0.93 0.77 1yp8A11 ILE 31 HD13 -0.01 -0.01 -0.03 -0.04 0.88 0.79 1yp8A11 PHE 32 H -0.47 0.63 0.25 -0.55 8.34 8.20 1yp8A11 PHE 32 HA 0.02 0.06 0.68 -0.75 4.62 4.63 1yp8A11 PHE 32 HB2 -0.03 0.05 0.01 -0.04 3.15 3.14 1yp8A11 PHE 32 HB3 -0.00 0.06 -0.10 -0.04 3.06 2.98 1yp8A11 PHE 32 HD2 -0.02 0.04 -0.26 -0.04 7.28 7.00 1yp8A11 PHE 32 HE2 -0.01 -0.01 -0.06 -0.04 7.38 7.26 1yp8A11 PHE 32 HZ -0.01 -0.01 -0.07 -0.04 7.32 7.19 1yp8A11 ASP 33 H 0.01 0.09 0.07 -0.55 8.40 8.02 1yp8A11 ASP 33 HA -0.90 0.08 0.45 -0.75 4.63 3.51 1yp8A11 ASP 33 HB2 -0.29 -0.07 0.10 -0.04 2.71 2.40 1yp8A11 ASP 33 HB3 -0.18 -0.05 0.09 -0.04 2.70 2.53