============================================================================= 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 -12.886 -6.254 0.725 -99.200 -91.000 TYR 11 0.840 0.876 -11.457 -0.045 -99.200 -91.000 TRP 20 1.040 -10.495 8.049 -4.111 -99.200 -91.000 TRP6 20 1.020 -10.787 9.898 -2.669 -99.200 -91.000 TYR 24 0.840 0.156 5.379 0.345 -99.200 -91.000 PHE 32 1.000 7.788 2.012 -4.805 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1yp8A12 CYS 1 HA 0.11 0.16 0.19 -0.75 4.58 4.28 1yp8A12 CYS 1 HB2 0.06 -0.00 -0.15 -0.04 2.97 2.84 1yp8A12 CYS 1 HB3 0.08 -0.04 -0.15 -0.04 2.97 2.83 1yp8A12 GLY 2 H 0.06 0.13 0.04 -0.55 8.43 8.11 1yp8A12 GLY 2 HA2 0.05 0.12 0.47 -0.51 4.01 4.14 1yp8A12 GLY 2 HA3 0.04 -0.01 0.42 -0.51 4.01 3.95 1yp8A12 GLU 3 H 0.05 0.89 0.28 -0.55 8.60 9.27 1yp8A12 GLU 3 HA 0.05 0.14 0.69 -0.75 4.29 4.41 1yp8A12 GLU 3 HB2 0.05 0.02 -0.23 -0.04 2.09 1.89 1yp8A12 GLU 3 HB3 0.06 -0.11 -0.01 -0.04 1.99 1.88 1yp8A12 GLU 3 HG2 0.07 0.08 0.11 -0.04 2.34 2.57 1yp8A12 GLU 3 HG3 0.07 0.07 -0.27 -0.04 2.34 2.17 1yp8A12 SER 4 H 0.05 0.17 0.11 -0.55 8.46 8.25 1yp8A12 SER 4 HA 0.05 0.21 0.72 -0.75 4.49 4.72 1yp8A12 SER 4 HB2 0.07 0.08 0.03 -0.04 3.95 4.08 1yp8A12 SER 4 HB3 0.04 0.14 -0.07 -0.04 3.93 4.01 1yp8A12 CYS 5 H 0.04 0.33 -0.14 -0.55 8.50 8.19 1yp8A12 CYS 5 HA 0.05 0.15 0.07 -0.75 4.58 4.10 1yp8A12 CYS 5 HB2 0.01 0.09 -0.22 -0.04 2.97 2.81 1yp8A12 CYS 5 HB3 -0.00 -0.06 -0.34 -0.04 2.97 2.53 1yp8A12 PHE 6 H 0.19 0.72 -0.10 -0.55 8.34 8.60 1yp8A12 PHE 6 HA -0.00 0.09 0.36 -0.75 4.62 4.32 1yp8A12 PHE 6 HB2 -0.00 0.03 0.06 -0.04 3.15 3.20 1yp8A12 PHE 6 HB3 -0.00 -0.01 0.09 -0.04 3.06 3.10 1yp8A12 PHE 6 HD2 -0.01 0.00 0.00 -0.04 7.28 7.24 1yp8A12 PHE 6 HE2 -0.01 -0.00 -0.00 -0.04 7.38 7.32 1yp8A12 PHE 6 HZ -0.01 -0.01 -0.00 -0.04 7.32 7.26 1yp8A12 LEU 7 H 0.07 0.15 -0.20 -0.55 8.37 7.84 1yp8A12 LEU 7 HA -0.21 0.21 0.72 -0.75 4.35 4.32 1yp8A12 LEU 7 HB2 -0.01 -0.02 0.05 -0.04 1.64 1.62 1yp8A12 LEU 7 HB3 0.00 0.07 0.13 -0.04 1.64 1.80 1yp8A12 LEU 7 HG -0.04 -0.01 0.18 -0.04 1.64 1.72 1yp8A12 LEU 7 HD13 -0.11 0.01 0.03 -0.04 0.93 0.82 1yp8A12 LEU 7 HD23 -0.01 -0.00 0.03 -0.04 0.89 0.87 1yp8A12 GLY 8 H -0.06 0.41 -0.87 -0.55 8.43 7.36 1yp8A12 GLY 8 HA2 -0.03 0.05 0.32 -0.51 4.01 3.84 1yp8A12 GLY 8 HA3 -0.03 0.08 0.42 -0.51 4.01 3.96 1yp8A12 THR 9 H -0.00 0.53 -0.67 -0.55 8.28 7.59 1yp8A12 THR 9 HA -0.01 0.14 0.92 -0.75 4.39 4.69 1yp8A12 THR 9 HB 0.00 -0.01 -0.03 -0.04 4.32 4.24 1yp8A12 THR 9 HG23 0.02 0.01 -0.05 -0.04 1.22 1.16 1yp8A12 CYS 10 H 0.00 0.16 0.08 -0.55 8.50 8.19 1yp8A12 CYS 10 HA 0.06 0.09 0.52 -0.75 4.58 4.50 1yp8A12 CYS 10 HB2 0.00 0.28 -0.12 -0.04 2.97 3.09 1yp8A12 CYS 10 HB3 0.03 -0.12 -0.07 -0.04 2.97 2.77 1yp8A12 TYR 11 H 0.16 0.05 0.07 -0.55 8.29 8.01 1yp8A12 TYR 11 HA 0.01 0.20 0.63 -0.75 4.56 4.65 1yp8A12 TYR 11 HB2 0.02 0.03 0.05 -0.04 3.06 3.11 1yp8A12 TYR 11 HB3 0.02 -0.05 0.09 -0.04 2.98 3.00 1yp8A12 TYR 11 HD2 0.01 0.02 -0.01 -0.04 7.15 7.13 1yp8A12 TYR 11 HE2 0.01 0.01 -0.01 -0.04 6.85 6.81 1yp8A12 THR 12 H 0.07 -0.01 -0.00 -0.55 8.28 7.79 1yp8A12 THR 12 HA -0.18 0.04 0.41 -0.75 4.39 3.91 1yp8A12 THR 12 HB 0.03 -0.05 0.01 -0.04 4.32 4.27 1yp8A12 THR 12 HG23 0.01 0.06 -0.13 -0.04 1.22 1.12 1yp8A12 LYS 13 H -0.15 0.12 0.22 -0.55 8.42 8.06 1yp8A12 LYS 13 HA -0.05 0.07 0.40 -0.75 4.32 3.99 1yp8A12 LYS 13 HB2 -0.05 -0.02 0.14 -0.04 1.87 1.89 1yp8A12 LYS 13 HB3 -0.04 0.01 0.06 -0.04 1.79 1.78 1yp8A12 LYS 13 HG2 -0.10 0.08 0.07 -0.04 1.46 1.46 1yp8A12 LYS 13 HG3 -0.18 -0.00 0.17 -0.04 1.46 1.41 1yp8A12 LYS 13 HD2 -0.06 -0.03 0.04 -0.04 1.69 1.60 1yp8A12 LYS 13 HD3 -0.05 -0.00 0.03 -0.04 1.68 1.62 1yp8A12 LYS 13 HE2 -0.13 -0.01 0.04 -0.04 2.99 2.84 1yp8A12 LYS 13 HE3 -0.05 -0.02 0.02 -0.04 2.99 2.91 1yp8A12 GLY 14 H -0.01 0.21 0.10 -0.55 8.43 8.18 1yp8A12 GLY 14 HA2 0.01 0.04 0.37 -0.51 4.01 3.92 1yp8A12 GLY 14 HA3 0.05 0.20 0.82 -0.51 4.01 4.57 1yp8A12 CYS 15 H 0.01 0.43 -0.40 -0.55 8.50 7.99 1yp8A12 CYS 15 HA -0.01 0.14 0.04 -0.75 4.58 4.00 1yp8A12 CYS 15 HB2 0.01 0.06 -0.03 -0.04 2.97 2.97 1yp8A12 CYS 15 HB3 0.00 -0.03 -0.33 -0.04 2.97 2.57 1yp8A12 SER 16 H -0.11 0.88 0.25 -0.55 8.46 8.93 1yp8A12 SER 16 HA -0.11 0.07 0.84 -0.75 4.49 4.54 1yp8A12 SER 16 HB2 -0.03 0.05 0.14 -0.04 3.95 4.07 1yp8A12 SER 16 HB3 -0.05 0.01 0.09 -0.04 3.93 3.95 1yp8A12 CYS 17 H -0.14 0.10 0.18 -0.55 8.50 8.08 1yp8A12 CYS 17 HA -0.24 0.16 0.40 -0.75 4.58 4.14 1yp8A12 CYS 17 HB2 -0.06 -0.06 0.07 -0.04 2.97 2.87 1yp8A12 CYS 17 HB3 -0.06 0.01 0.13 -0.04 2.97 3.01 1yp8A12 GLY 18 H -0.08 0.33 0.21 -0.55 8.43 8.35 1yp8A12 GLY 18 HA2 0.13 0.07 0.44 -0.51 4.01 4.14 1yp8A12 GLY 18 HA3 0.38 0.04 0.39 -0.51 4.01 4.31 1yp8A12 GLU 19 H 0.28 0.16 0.13 -0.55 8.60 8.62 1yp8A12 GLU 19 HA 0.31 -0.02 0.40 -0.75 4.29 4.23 1yp8A12 GLU 19 HB2 0.11 0.03 0.15 -0.04 2.09 2.34 1yp8A12 GLU 19 HB3 0.11 0.04 0.07 -0.04 1.99 2.18 1yp8A12 GLU 19 HG2 -0.06 0.05 -0.17 -0.04 2.34 2.11 1yp8A12 GLU 19 HG3 0.23 -0.03 0.06 -0.04 2.34 2.56 1yp8A12 TRP 20 H 0.70 0.12 0.19 -0.55 7.97 8.43 1yp8A12 TRP 20 HA 0.03 0.02 0.34 -0.75 4.62 4.25 1yp8A12 TRP 20 HB2 0.04 0.07 -0.36 -0.04 3.23 2.95 1yp8A12 TRP 20 HB3 0.03 0.05 0.19 -0.04 3.23 3.45 1yp8A12 TRP 20 HD1 0.02 0.02 0.02 -0.04 7.22 7.24 1yp8A12 TRP 20 HE1 0.02 0.00 0.00 -0.04 10.20 10.18 1yp8A12 TRP 20 HE3 0.03 -0.17 0.12 -0.04 7.59 7.53 1yp8A12 TRP 20 HZ2 0.01 0.01 0.00 -0.04 7.44 7.43 1yp8A12 TRP 20 HZ3 0.02 -0.00 0.03 -0.04 7.13 7.14 1yp8A12 TRP 20 HH2 0.01 0.01 0.01 -0.04 7.19 7.18 1yp8A12 LYS 21 H 0.18 0.15 -0.21 -0.55 8.42 7.99 1yp8A12 LYS 21 HA 0.07 0.04 0.32 -0.75 4.32 4.00 1yp8A12 LYS 21 HB2 0.04 -0.06 -0.12 -0.04 1.87 1.69 1yp8A12 LYS 21 HB3 0.07 0.20 0.07 -0.04 1.79 2.08 1yp8A12 LYS 21 HG2 0.07 -0.18 0.01 -0.04 1.46 1.32 1yp8A12 LYS 21 HG3 0.05 0.06 -0.02 -0.04 1.46 1.50 1yp8A12 LYS 21 HD2 0.15 0.04 -0.22 -0.04 1.69 1.62 1yp8A12 LYS 21 HD3 0.08 0.01 -0.06 -0.04 1.68 1.67 1yp8A12 LYS 21 HE2 0.10 -0.22 -0.17 -0.04 2.99 2.67 1yp8A12 LYS 21 HE3 0.10 0.00 -0.06 -0.04 2.99 2.99 1yp8A12 LEU 22 H 0.14 0.40 -0.29 -0.55 8.37 8.07 1yp8A12 LEU 22 HA 0.07 0.19 0.93 -0.75 4.35 4.79 1yp8A12 LEU 22 HB2 0.18 0.04 -0.05 -0.04 1.64 1.76 1yp8A12 LEU 22 HB3 0.12 0.03 -0.02 -0.04 1.64 1.73 1yp8A12 LEU 22 HG 0.25 0.06 -0.22 -0.04 1.64 1.68 1yp8A12 LEU 22 HD13 0.11 -0.03 -0.06 -0.04 0.93 0.91 1yp8A12 LEU 22 HD23 0.12 0.03 -0.00 -0.04 0.89 0.99 1yp8A12 CYS 23 H 0.02 0.33 0.11 -0.55 8.50 8.41 1yp8A12 CYS 23 HA -0.28 0.26 0.54 -0.75 4.58 4.35 1yp8A12 CYS 23 HB2 0.01 0.09 -0.06 -0.04 2.97 2.96 1yp8A12 CYS 23 HB3 -0.05 -0.02 -0.31 -0.04 2.97 2.55 1yp8A12 TYR 24 H -0.61 0.76 0.21 -0.55 8.29 8.10 1yp8A12 TYR 24 HA 0.01 0.28 1.06 -0.75 4.56 5.16 1yp8A12 TYR 24 HB2 -0.08 -0.01 -0.15 -0.04 3.06 2.78 1yp8A12 TYR 24 HB3 -0.01 -0.01 -0.20 -0.04 2.98 2.71 1yp8A12 TYR 24 HD2 -0.03 -0.03 -0.11 -0.04 7.15 6.94 1yp8A12 TYR 24 HE2 -0.00 -0.16 -0.04 -0.04 6.85 6.61 1yp8A12 GLY 25 H 0.09 0.65 0.34 -0.55 8.43 8.96 1yp8A12 GLY 25 HA2 -0.04 0.31 0.38 -0.51 4.01 4.16 1yp8A12 GLY 25 HA3 0.03 -0.01 0.20 -0.51 4.01 3.72 1yp8A12 THR 26 H -0.13 0.46 0.25 -0.55 8.28 8.31 1yp8A12 THR 26 HA -0.44 0.48 1.08 -0.75 4.39 4.76 1yp8A12 THR 26 HB -0.05 -0.02 0.18 -0.04 4.32 4.38 1yp8A12 THR 26 HG23 -0.08 -0.02 -0.17 -0.04 1.22 0.91 1yp8A12 ASN 27 H -0.14 0.73 0.23 -0.55 8.53 8.81 1yp8A12 ASN 27 HA 0.04 0.09 0.82 -0.75 4.76 4.96 1yp8A12 ASN 27 HB2 0.22 0.04 -0.19 -0.04 2.88 2.91 1yp8A12 ASN 27 HB3 0.32 0.03 0.01 -0.04 2.79 3.10 1yp8A12 ASN 27 HD21 0.10 0.04 -0.01 -0.04 7.03 7.12 1yp8A12 ASN 27 HD22 0.06 -0.01 0.01 -0.04 7.74 7.75 1yp8A12 GLY 28 H 0.04 0.19 0.15 -0.55 8.43 8.25 1yp8A12 GLY 28 HA2 0.03 0.05 0.34 -0.51 4.01 3.91 1yp8A12 GLY 28 HA3 0.05 0.11 0.41 -0.51 4.01 4.07 1yp8A12 GLY 29 H 0.00 0.03 -0.26 -0.55 8.43 7.66 1yp8A12 GLY 29 HA2 -0.02 0.00 0.19 -0.51 4.01 3.67 1yp8A12 GLY 29 HA3 -0.00 0.08 0.38 -0.51 4.01 3.96 1yp8A12 THR 30 H 0.00 0.16 -0.56 -0.55 8.28 7.33 1yp8A12 THR 30 HA -0.00 0.15 0.93 -0.75 4.39 4.72 1yp8A12 THR 30 HB 0.21 0.06 0.07 -0.04 4.32 4.63 1yp8A12 THR 30 HG23 0.18 -0.02 -0.06 -0.04 1.22 1.28 1yp8A12 ILE 31 H -0.06 0.17 0.14 -0.55 8.25 7.95 1yp8A12 ILE 31 HA -0.44 0.42 1.06 -0.75 4.18 4.47 1yp8A12 ILE 31 HB -0.13 -0.04 0.08 -0.04 1.89 1.76 1yp8A12 ILE 31 HG12 -0.16 0.04 -0.17 -0.04 1.49 1.16 1yp8A12 ILE 31 HG13 -0.12 -0.06 -0.22 -0.04 1.21 0.77 1yp8A12 ILE 31 HG23 -0.22 0.01 -0.16 -0.04 0.93 0.53 1yp8A12 ILE 31 HD13 -0.17 -0.00 -0.07 -0.04 0.88 0.59 1yp8A12 PHE 32 H -0.69 0.81 0.30 -0.55 8.34 8.21 1yp8A12 PHE 32 HA 0.02 0.08 0.79 -0.75 4.62 4.76 1yp8A12 PHE 32 HB2 0.02 0.07 -0.02 -0.04 3.15 3.19 1yp8A12 PHE 32 HB3 0.01 0.03 -0.07 -0.04 3.06 2.99 1yp8A12 PHE 32 HD2 0.02 0.00 -0.19 -0.04 7.28 7.07 1yp8A12 PHE 32 HE2 0.02 -0.01 -0.10 -0.04 7.38 7.25 1yp8A12 PHE 32 HZ 0.01 -0.04 -0.18 -0.04 7.32 7.06 1yp8A12 ASP 33 H 0.16 0.07 0.06 -0.55 8.40 8.15 1yp8A12 ASP 33 HA 0.16 0.12 0.40 -0.75 4.63 4.55 1yp8A12 ASP 33 HB2 0.09 -0.07 0.06 -0.04 2.71 2.75 1yp8A12 ASP 33 HB3 0.09 -0.08 0.08 -0.04 2.70 2.75