============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TYR 3 0.840 5.839 1.519 -10.140 -99.200 -91.000 TYR 26 0.840 6.432 -2.846 -0.833 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wt8A12 THR 1 HA -0.38 -0.02 0.14 -0.75 4.39 3.38 1wt8A12 THR 1 HB -0.83 -0.03 0.15 -0.04 4.32 3.57 1wt8A12 THR 1 HG23 -0.06 -0.00 0.04 -0.04 1.22 1.15 1wt8A12 PRO 2 HA -0.10 0.09 0.12 -0.51 4.44 4.05 1wt8A12 PRO 2 HB2 -0.01 -0.02 0.18 -0.04 2.28 2.39 1wt8A12 PRO 2 HB3 -0.01 0.00 0.07 -0.04 2.02 2.04 1wt8A12 PRO 2 HG2 -0.04 -0.02 0.06 -0.04 2.03 1.99 1wt8A12 PRO 2 HG3 -0.07 0.06 0.03 -0.04 2.03 2.00 1wt8A12 PRO 2 HD2 -0.09 0.03 0.08 -0.04 3.68 3.66 1wt8A12 PRO 2 HD3 -0.13 0.17 0.15 -0.04 3.65 3.80 1wt8A12 TYR 3 H -0.35 0.60 0.19 -0.55 8.29 8.18 1wt8A12 TYR 3 HA 0.01 0.06 0.35 -0.75 4.56 4.23 1wt8A12 TYR 3 HB2 0.03 -0.04 0.19 -0.04 3.06 3.21 1wt8A12 TYR 3 HB3 -0.00 -0.01 0.03 -0.04 2.98 2.95 1wt8A12 TYR 3 HD2 0.02 -0.02 -0.02 -0.04 7.15 7.09 1wt8A12 TYR 3 HE2 0.01 -0.03 -0.01 -0.04 6.85 6.78 1wt8A12 PRO 4 HA -0.16 0.12 0.39 -0.51 4.44 4.29 1wt8A12 PRO 4 HB2 -0.11 -0.02 0.19 -0.04 2.28 2.29 1wt8A12 PRO 4 HB3 0.01 0.06 0.11 -0.04 2.02 2.16 1wt8A12 PRO 4 HG2 -0.04 -0.03 0.11 -0.04 2.03 2.03 1wt8A12 PRO 4 HG3 0.01 0.02 0.10 -0.04 2.03 2.12 1wt8A12 PRO 4 HD2 0.08 0.02 0.15 -0.04 3.68 3.89 1wt8A12 PRO 4 HD3 0.08 0.30 0.29 -0.04 3.65 4.28 1wt8A12 VAL 5 H -0.15 0.58 -0.13 -0.55 8.24 7.98 1wt8A12 VAL 5 HA -0.15 0.02 0.51 -0.75 4.13 3.77 1wt8A12 VAL 5 HB -0.02 0.03 0.12 -0.04 2.12 2.22 1wt8A12 VAL 5 HG13 -0.03 -0.00 -0.00 -0.04 0.97 0.90 1wt8A12 VAL 5 HG23 0.16 -0.01 0.10 -0.04 0.95 1.16 1wt8A12 ASN 6 H -0.18 0.24 0.38 -0.55 8.53 8.43 1wt8A12 ASN 6 HA -0.20 0.14 0.73 -0.75 4.76 4.68 1wt8A12 ASN 6 HB2 -0.15 0.07 0.17 -0.04 2.88 2.93 1wt8A12 ASN 6 HB3 -0.10 -0.09 0.10 -0.04 2.79 2.66 1wt8A12 ASN 6 HD21 -0.08 -0.08 0.03 -0.04 7.03 6.86 1wt8A12 ASN 6 HD22 -0.08 -0.07 -0.02 -0.04 7.74 7.53 1wt8A12 CYS 7 H -0.05 0.55 0.07 -0.55 8.50 8.52 1wt8A12 CYS 7 HA -0.02 0.07 0.77 -0.75 4.58 4.64 1wt8A12 CYS 7 HB2 0.00 -0.00 -0.21 -0.04 2.97 2.71 1wt8A12 CYS 7 HB3 -0.01 0.15 -0.51 -0.04 2.97 2.56 1wt8A12 LYS 8 H -0.01 0.16 0.18 -0.55 8.42 8.19 1wt8A12 LYS 8 HA -0.00 0.16 0.74 -0.75 4.32 4.46 1wt8A12 LYS 8 HB2 -0.00 -0.04 0.13 -0.04 1.87 1.91 1wt8A12 LYS 8 HB3 -0.00 0.02 0.07 -0.04 1.79 1.83 1wt8A12 LYS 8 HG2 -0.00 0.04 0.07 -0.04 1.46 1.53 1wt8A12 LYS 8 HG3 -0.01 -0.01 0.03 -0.04 1.46 1.43 1wt8A12 LYS 8 HD2 -0.00 -0.00 0.03 -0.04 1.69 1.67 1wt8A12 LYS 8 HD3 -0.01 0.03 0.02 -0.04 1.68 1.68 1wt8A12 LYS 8 HE2 -0.01 -0.05 0.03 -0.04 2.99 2.93 1wt8A12 LYS 8 HE3 -0.01 0.02 0.01 -0.04 2.99 2.97 1wt8A12 THR 9 H -0.00 0.20 0.07 -0.55 8.28 8.01 1wt8A12 THR 9 HA 0.01 0.22 0.29 -0.75 4.39 4.15 1wt8A12 THR 9 HB 0.00 0.29 0.11 -0.04 4.32 4.67 1wt8A12 THR 9 HG23 0.00 -0.03 -0.18 -0.04 1.22 0.96 1wt8A12 ASP 10 H 0.01 0.25 0.14 -0.55 8.40 8.25 1wt8A12 ASP 10 HA 0.01 0.20 0.41 -0.75 4.63 4.50 1wt8A12 ASP 10 HB2 0.01 -0.07 0.09 -0.04 2.71 2.69 1wt8A12 ASP 10 HB3 0.01 0.02 0.13 -0.04 2.70 2.82 1wt8A12 ARG 11 H 0.00 0.08 -0.15 -0.55 8.46 7.83 1wt8A12 ARG 11 HA -0.00 0.11 0.42 -0.75 4.34 4.12 1wt8A12 ARG 11 HB2 0.00 0.03 0.08 -0.04 1.90 1.97 1wt8A12 ARG 11 HB3 -0.00 -0.03 0.01 -0.04 1.80 1.74 1wt8A12 ARG 11 HG2 -0.00 0.01 0.04 -0.04 1.67 1.68 1wt8A12 ARG 11 HG3 -0.00 0.03 -0.02 -0.04 1.67 1.64 1wt8A12 ARG 11 HD2 -0.00 0.03 -0.09 -0.04 3.22 3.11 1wt8A12 ARG 11 HD3 -0.00 -0.04 -0.25 -0.04 3.22 2.88 1wt8A12 ASP 12 H -0.00 0.35 -0.55 -0.55 8.40 7.65 1wt8A12 ASP 12 HA -0.01 0.09 0.32 -0.75 4.63 4.27 1wt8A12 ASP 12 HB2 -0.01 -0.13 0.19 -0.04 2.71 2.72 1wt8A12 ASP 12 HB3 -0.01 0.11 0.23 -0.04 2.70 2.99 1wt8A12 CYS 13 H -0.00 0.40 -0.48 -0.55 8.50 7.87 1wt8A12 CYS 13 HA -0.01 0.12 0.72 -0.75 4.58 4.66 1wt8A12 CYS 13 HB2 0.00 0.16 -0.00 -0.04 2.97 3.09 1wt8A12 CYS 13 HB3 0.00 -0.08 0.01 -0.04 2.97 2.86 1wt8A12 VAL 14 H -0.00 0.30 -0.05 -0.55 8.24 7.94 1wt8A12 VAL 14 HA 0.00 0.18 0.50 -0.75 4.13 4.05 1wt8A12 VAL 14 HB -0.00 -0.07 0.18 -0.04 2.12 2.18 1wt8A12 VAL 14 HG13 -0.00 -0.03 0.03 -0.04 0.97 0.92 1wt8A12 VAL 14 HG23 -0.00 0.03 -0.02 -0.04 0.95 0.92 1wt8A12 MET 15 H -0.01 0.13 -0.50 -0.55 8.47 7.55 1wt8A12 MET 15 HA -0.01 0.06 0.23 -0.75 4.52 4.05 1wt8A12 MET 15 HB2 -0.01 0.01 0.02 -0.04 2.15 2.12 1wt8A12 MET 15 HB3 -0.01 -0.01 0.03 -0.04 2.03 1.99 1wt8A12 MET 15 HG2 -0.01 -0.06 -0.04 -0.04 2.63 2.47 1wt8A12 MET 15 HG3 -0.02 0.05 -0.18 -0.04 2.56 2.37 1wt8A12 MET 15 HE3 -0.02 -0.01 -0.03 -0.04 2.10 1.99 1wt8A12 CYS 16 H -0.01 0.44 -0.60 -0.55 8.50 7.78 1wt8A12 CYS 16 HA -0.01 0.04 0.40 -0.75 4.58 4.25 1wt8A12 CYS 16 HB2 0.00 0.26 0.03 -0.04 2.97 3.22 1wt8A12 CYS 16 HB3 0.00 -0.20 -0.06 -0.04 2.97 2.67 1wt8A12 GLY 17 H -0.00 0.58 -0.34 -0.55 8.43 8.12 1wt8A12 GLY 17 HA2 -0.00 0.01 0.34 -0.51 4.01 3.84 1wt8A12 GLY 17 HA3 0.00 0.12 0.42 -0.51 4.01 4.04 1wt8A12 LEU 18 H 0.00 0.09 -0.02 -0.55 8.37 7.90 1wt8A12 LEU 18 HA 0.00 0.20 0.76 -0.75 4.35 4.56 1wt8A12 LEU 18 HB2 0.00 0.09 -0.10 -0.04 1.64 1.60 1wt8A12 LEU 18 HB3 0.00 -0.04 0.13 -0.04 1.64 1.69 1wt8A12 LEU 18 HG 0.00 -0.08 0.05 -0.04 1.64 1.57 1wt8A12 LEU 18 HD13 0.00 0.01 -0.03 -0.04 0.93 0.87 1wt8A12 LEU 18 HD23 0.00 0.01 0.00 -0.04 0.89 0.87 1wt8A12 GLY 19 H 0.01 0.20 0.01 -0.55 8.43 8.10 1wt8A12 GLY 19 HA2 0.01 0.16 0.60 -0.51 4.01 4.26 1wt8A12 GLY 19 HA3 0.01 0.03 0.33 -0.51 4.01 3.87 1wt8A12 ILE 20 H 0.01 0.29 -0.70 -0.55 8.25 7.29 1wt8A12 ILE 20 HA 0.02 0.21 0.45 -0.75 4.18 4.10 1wt8A12 ILE 20 HB 0.01 0.11 -0.16 -0.04 1.89 1.81 1wt8A12 ILE 20 HG12 0.01 -0.12 -0.18 -0.04 1.49 1.16 1wt8A12 ILE 20 HG13 0.01 0.02 -0.28 -0.04 1.21 0.92 1wt8A12 ILE 20 HG23 0.02 -0.01 -0.50 -0.04 0.93 0.41 1wt8A12 ILE 20 HD13 0.01 0.07 -0.12 -0.04 0.88 0.80 1wt8A12 SER 21 H 0.02 0.36 0.33 -0.55 8.46 8.62 1wt8A12 SER 21 HA 0.02 -0.10 -0.10 -0.75 4.49 3.56 1wt8A12 SER 21 HB2 0.02 -0.03 0.02 -0.04 3.95 3.92 1wt8A12 SER 21 HB3 0.02 -0.03 0.01 -0.04 3.93 3.89 1wt8A12 CYS 22 H 0.02 -0.02 0.03 -0.55 8.50 7.98 1wt8A12 CYS 22 HA 0.04 0.07 0.29 -0.75 4.58 4.23 1wt8A12 CYS 22 HB2 0.02 0.12 -0.45 -0.04 2.97 2.61 1wt8A12 CYS 22 HB3 0.02 -0.24 -0.24 -0.04 2.97 2.47 1wt8A12 LYS 23 H 0.07 0.50 0.04 -0.55 8.42 8.47 1wt8A12 LYS 23 HA 0.03 0.08 0.61 -0.75 4.32 4.28 1wt8A12 LYS 23 HB2 0.07 0.25 0.08 -0.04 1.87 2.22 1wt8A12 LYS 23 HB3 0.03 -0.14 0.18 -0.04 1.79 1.82 1wt8A12 LYS 23 HG2 0.03 -0.05 -0.04 -0.04 1.46 1.35 1wt8A12 LYS 23 HG3 0.05 0.13 0.09 -0.04 1.46 1.68 1wt8A12 LYS 23 HD2 0.00 -0.04 0.03 -0.04 1.69 1.64 1wt8A12 LYS 23 HD3 0.01 -0.04 0.01 -0.04 1.68 1.62 1wt8A12 LYS 23 HE2 -0.02 -0.04 -0.02 -0.04 2.99 2.87 1wt8A12 LYS 23 HE3 0.03 -0.05 -0.02 -0.04 2.99 2.91 1wt8A12 ASN 24 H 0.03 0.16 0.09 -0.55 8.53 8.26 1wt8A12 ASN 24 HA 0.03 0.05 0.31 -0.75 4.76 4.40 1wt8A12 ASN 24 HB2 0.03 0.02 0.17 -0.04 2.88 3.07 1wt8A12 ASN 24 HB3 0.03 0.05 0.11 -0.04 2.79 2.95 1wt8A12 ASN 24 HD21 0.01 0.02 0.04 -0.04 7.03 7.06 1wt8A12 ASN 24 HD22 0.01 0.00 0.04 -0.04 7.74 7.75 1wt8A12 GLY 25 H 0.05 0.35 0.45 -0.55 8.43 8.72 1wt8A12 GLY 25 HA2 0.03 0.21 0.40 -0.51 4.01 4.14 1wt8A12 GLY 25 HA3 0.05 0.01 0.50 -0.51 4.01 4.06 1wt8A12 TYR 26 H 0.13 0.29 -0.80 -0.55 8.29 7.36 1wt8A12 TYR 26 HA 0.01 0.22 0.78 -0.75 4.56 4.81 1wt8A12 TYR 26 HB2 0.01 0.11 -0.36 -0.04 3.06 2.78 1wt8A12 TYR 26 HB3 0.01 -0.11 -0.11 -0.04 2.98 2.73 1wt8A12 TYR 26 HD2 0.01 0.03 -0.20 -0.04 7.15 6.95 1wt8A12 TYR 26 HE2 0.02 -0.02 -0.02 -0.04 6.85 6.79 1wt8A12 CYS 27 H 0.04 0.63 0.18 -0.55 8.50 8.80 1wt8A12 CYS 27 HA 0.08 0.12 0.49 -0.75 4.58 4.51 1wt8A12 CYS 27 HB2 0.03 0.21 -0.43 -0.04 2.97 2.74 1wt8A12 CYS 27 HB3 0.02 -0.14 -0.30 -0.04 2.97 2.51 1wt8A12 GLN 28 H 0.06 0.56 0.08 -0.55 8.47 8.63 1wt8A12 GLN 28 HA 0.09 0.07 0.54 -0.75 4.36 4.30 1wt8A12 GLN 28 HB2 0.03 -0.01 -0.09 -0.04 2.15 2.04 1wt8A12 GLN 28 HB3 0.04 0.02 0.04 -0.04 2.02 2.07 1wt8A12 GLN 28 HG2 0.04 0.15 0.17 -0.04 2.40 2.73 1wt8A12 GLN 28 HG3 0.03 -0.11 0.21 -0.04 2.39 2.48 1wt8A12 GLN 28 HE21 0.02 -0.06 0.09 -0.04 6.97 6.97 1wt8A12 GLN 28 HE22 0.01 -0.01 0.02 -0.04 7.69 7.67 1wt8A12 GLY 29 H 0.06 0.19 0.16 -0.55 8.43 8.30 1wt8A12 GLY 29 HA2 0.04 0.05 0.25 -0.51 4.01 3.85 1wt8A12 GLY 29 HA3 0.03 0.07 0.24 -0.51 4.01 3.84 1wt8A12 CYS 30 H 0.05 0.11 -0.11 -0.55 8.50 8.00 1wt8A12 CYS 30 HA 0.02 0.06 0.15 -0.75 4.58 4.05 1wt8A12 CYS 30 HB2 0.03 0.03 -0.04 -0.04 2.97 2.95 1wt8A12 CYS 30 HB3 0.04 -0.02 0.16 -0.04 2.97 3.11 1wt8A12 THR 31 H 0.01 0.64 0.38 -0.55 8.28 8.76 1wt8A12 THR 31 HA 0.00 0.16 0.26 -0.75 4.39 4.06 1wt8A12 THR 31 HB 0.02 0.11 0.01 -0.04 4.32 4.42 1wt8A12 THR 31 HG23 0.02 -0.02 -0.14 -0.04 1.22 1.04