============================================================================= 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 2 0.840 -4.248 -2.212 12.940 -99.200 -91.000 PHE 26 1.000 -4.905 3.224 4.149 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ab9A4 GLY 1 HA2 0.06 -0.00 0.12 -0.51 4.01 3.67 2ab9A4 GLY 1 HA3 0.07 -0.05 0.18 -0.51 4.01 3.69 2ab9A4 TYR 2 H 0.27 0.13 0.00 -0.55 8.29 8.15 2ab9A4 TYR 2 HA -0.09 0.13 0.44 -0.75 4.56 4.28 2ab9A4 TYR 2 HB2 -0.03 -0.01 0.18 -0.04 3.06 3.16 2ab9A4 TYR 2 HB3 -0.03 -0.00 0.21 -0.04 2.98 3.12 2ab9A4 TYR 2 HD2 -0.04 -0.07 -0.04 -0.04 7.15 6.96 2ab9A4 TYR 2 HE2 -0.03 0.03 -0.06 -0.04 6.85 6.75 2ab9A4 LYS 3 H -0.05 0.73 -0.26 -0.55 8.42 8.29 2ab9A4 LYS 3 HA 0.03 0.05 0.44 -0.75 4.32 4.09 2ab9A4 LYS 3 HB2 0.03 0.03 0.06 -0.04 1.87 1.95 2ab9A4 LYS 3 HB3 0.01 0.00 -0.00 -0.04 1.79 1.76 2ab9A4 LYS 3 HG2 -0.11 0.25 0.09 -0.04 1.46 1.66 2ab9A4 LYS 3 HG3 0.01 -0.03 0.06 -0.04 1.46 1.46 2ab9A4 LYS 3 HD2 0.06 -0.06 0.04 -0.04 1.69 1.68 2ab9A4 LYS 3 HD3 0.00 0.00 0.04 -0.04 1.68 1.69 2ab9A4 LYS 3 HE2 -0.09 0.06 0.04 -0.04 2.99 2.95 2ab9A4 LYS 3 HE3 0.25 -0.03 0.02 -0.04 2.99 3.18 2ab9A4 THR 4 H 0.05 0.58 -0.06 -0.55 8.28 8.30 2ab9A4 THR 4 HA 0.04 0.06 0.30 -0.75 4.39 4.04 2ab9A4 THR 4 HB 0.04 -0.03 0.07 -0.04 4.32 4.36 2ab9A4 THR 4 HG23 0.03 -0.01 -0.03 -0.04 1.22 1.17 2ab9A4 SER 5 H 0.04 0.06 -0.20 -0.55 8.46 7.81 2ab9A4 SER 5 HA 0.03 0.07 0.54 -0.75 4.49 4.38 2ab9A4 SER 5 HB2 0.03 -0.01 0.09 -0.04 3.95 4.01 2ab9A4 SER 5 HB3 0.02 0.05 -0.03 -0.04 3.93 3.93 2ab9A4 ILE 6 H 0.04 0.20 0.19 -0.55 8.25 8.12 2ab9A4 ILE 6 HA 0.05 0.06 0.37 -0.75 4.18 3.90 2ab9A4 ILE 6 HB 0.02 -0.04 0.16 -0.04 1.89 1.99 2ab9A4 ILE 6 HG12 0.05 0.13 0.15 -0.04 1.49 1.77 2ab9A4 ILE 6 HG13 0.03 -0.05 0.06 -0.04 1.21 1.21 2ab9A4 ILE 6 HG23 0.03 -0.02 -0.09 -0.04 0.93 0.81 2ab9A4 ILE 6 HD13 0.10 0.01 -0.01 -0.04 0.88 0.94 2ab9A4 SER 7 H 0.04 0.20 0.13 -0.55 8.46 8.28 2ab9A4 SER 7 HA 0.02 0.01 0.47 -0.75 4.49 4.24 2ab9A4 SER 7 HB2 0.02 -0.02 -0.11 -0.04 3.95 3.79 2ab9A4 SER 7 HB3 0.02 0.12 -0.07 -0.04 3.93 3.95 2ab9A4 THR 8 H 0.02 0.18 0.04 -0.55 8.28 7.96 2ab9A4 THR 8 HA 0.02 0.08 0.63 -0.75 4.39 4.37 2ab9A4 THR 8 HB 0.01 0.06 0.00 -0.04 4.32 4.36 2ab9A4 THR 8 HG23 0.01 -0.03 -0.38 -0.04 1.22 0.79 2ab9A4 ILE 9 H 0.01 0.19 0.11 -0.55 8.25 8.02 2ab9A4 ILE 9 HA 0.01 0.12 0.44 -0.75 4.18 3.99 2ab9A4 ILE 9 HB 0.01 -0.07 0.15 -0.04 1.89 1.94 2ab9A4 ILE 9 HG12 0.01 0.03 -0.01 -0.04 1.49 1.48 2ab9A4 ILE 9 HG13 0.01 0.04 0.11 -0.04 1.21 1.33 2ab9A4 ILE 9 HG23 0.01 0.00 -0.01 -0.04 0.93 0.89 2ab9A4 ILE 9 HD13 0.01 0.00 0.04 -0.04 0.88 0.89 2ab9A4 THR 10 H 0.01 -0.02 -0.05 -0.55 8.28 7.68 2ab9A4 THR 10 HA 0.01 0.17 0.51 -0.75 4.39 4.32 2ab9A4 THR 10 HB 0.01 -0.06 0.04 -0.04 4.32 4.27 2ab9A4 THR 10 HG23 0.01 0.00 -0.04 -0.04 1.22 1.15 2ab9A4 ILE 11 H 0.01 0.17 0.21 -0.55 8.25 8.09 2ab9A4 ILE 11 HA 0.01 0.17 0.73 -0.75 4.18 4.34 2ab9A4 ILE 11 HB 0.01 0.06 0.07 -0.04 1.89 1.99 2ab9A4 ILE 11 HG12 0.01 0.03 -0.31 -0.04 1.49 1.18 2ab9A4 ILE 11 HG13 0.01 0.03 -0.08 -0.04 1.21 1.13 2ab9A4 ILE 11 HG23 0.01 0.07 -0.24 -0.04 0.93 0.72 2ab9A4 ILE 11 HD13 0.01 -0.04 0.03 -0.04 0.88 0.84 2ab9A4 GLU 12 H 0.02 0.17 0.13 -0.55 8.60 8.38 2ab9A4 GLU 12 HA 0.02 0.12 0.92 -0.75 4.29 4.61 2ab9A4 GLU 12 HB2 0.03 -0.06 0.03 -0.04 2.09 2.05 2ab9A4 GLU 12 HB3 0.03 0.04 0.04 -0.04 1.99 2.07 2ab9A4 GLU 12 HG2 0.06 0.18 0.03 -0.04 2.34 2.57 2ab9A4 GLU 12 HG3 0.05 -0.01 0.08 -0.04 2.34 2.41 2ab9A4 ASP 13 H 0.03 0.11 0.17 -0.55 8.40 8.16 2ab9A4 ASP 13 HA 0.02 0.01 0.42 -0.75 4.63 4.33 2ab9A4 ASP 13 HB2 0.01 0.07 0.05 -0.04 2.71 2.80 2ab9A4 ASP 13 HB3 0.01 -0.01 0.13 -0.04 2.70 2.79 2ab9A4 ASN 14 H 0.02 0.07 0.15 -0.55 8.53 8.23 2ab9A4 ASN 14 HA 0.04 0.05 0.45 -0.75 4.76 4.55 2ab9A4 ASN 14 HB2 0.02 -0.03 0.07 -0.04 2.88 2.90 2ab9A4 ASN 14 HB3 0.02 0.06 -0.02 -0.04 2.79 2.81 2ab9A4 ASN 14 HD21 0.02 0.02 0.02 -0.04 7.03 7.04 2ab9A4 ASN 14 HD22 0.01 -0.01 0.02 -0.04 7.74 7.72 2ab9A4 GLY 15 H 0.07 0.10 0.15 -0.55 8.43 8.21 2ab9A4 GLY 15 HA2 0.10 -0.00 0.34 -0.51 4.01 3.94 2ab9A4 GLY 15 HA3 0.15 0.29 0.23 -0.51 4.01 4.18 2ab9A4 ARG 16 H -0.01 0.14 0.15 -0.55 8.46 8.20 2ab9A4 ARG 16 HA 0.01 0.02 0.42 -0.75 4.34 4.04 2ab9A4 ARG 16 HB2 -0.03 -0.08 0.04 -0.04 1.90 1.79 2ab9A4 ARG 16 HB3 -0.01 0.04 -0.02 -0.04 1.80 1.78 2ab9A4 ARG 16 HG2 -0.00 -0.00 0.02 -0.04 1.67 1.65 2ab9A4 ARG 16 HG3 -0.02 0.09 0.12 -0.04 1.67 1.82 2ab9A4 ARG 16 HD2 -0.03 -0.05 0.03 -0.04 3.22 3.14 2ab9A4 ARG 16 HD3 -0.01 -0.02 0.01 -0.04 3.22 3.17 2ab9A4 CYS 17 H 0.01 0.11 0.15 -0.55 8.50 8.22 2ab9A4 CYS 17 HA 0.03 0.03 0.35 -0.75 4.58 4.23 2ab9A4 CYS 17 HB2 0.01 -0.01 0.04 -0.04 2.97 2.97 2ab9A4 CYS 17 HB3 0.02 0.03 -0.06 -0.04 2.97 2.92 2ab9A4 THR 18 H 0.02 0.32 0.18 -0.55 8.28 8.25 2ab9A4 THR 18 HA -0.00 0.05 0.58 -0.75 4.39 4.27 2ab9A4 THR 18 HB -0.00 -0.04 0.06 -0.04 4.32 4.29 2ab9A4 THR 18 HG23 -0.01 0.05 0.15 -0.04 1.22 1.37 2ab9A4 LYS 19 H 0.00 0.16 0.10 -0.55 8.42 8.13 2ab9A4 LYS 19 HA 0.00 0.18 0.76 -0.75 4.32 4.52 2ab9A4 LYS 19 HB2 0.00 -0.01 0.23 -0.04 1.87 2.05 2ab9A4 LYS 19 HB3 0.00 0.02 0.05 -0.04 1.79 1.82 2ab9A4 LYS 19 HG2 0.00 -0.00 0.05 -0.04 1.46 1.47 2ab9A4 LYS 19 HG3 0.00 0.03 0.09 -0.04 1.46 1.54 2ab9A4 LYS 19 HD2 0.00 -0.00 -0.15 -0.04 1.69 1.50 2ab9A4 LYS 19 HD3 0.01 -0.00 -0.00 -0.04 1.68 1.64 2ab9A4 LYS 19 HE2 0.01 -0.01 0.00 -0.04 2.99 2.95 2ab9A4 LYS 19 HE3 0.01 -0.00 0.02 -0.04 2.99 2.97 2ab9A4 SER 20 H 0.00 0.30 -0.51 -0.55 8.46 7.71 2ab9A4 SER 20 HA 0.00 0.08 0.43 -0.75 4.49 4.25 2ab9A4 SER 20 HB2 0.00 0.02 -0.20 -0.04 3.95 3.74 2ab9A4 SER 20 HB3 0.00 -0.01 0.09 -0.04 3.93 3.97 2ab9A4 ILE 21 H 0.00 0.14 0.08 -0.55 8.25 7.92 2ab9A4 ILE 21 HA 0.01 0.05 0.62 -0.75 4.18 4.10 2ab9A4 ILE 21 HB 0.00 -0.01 0.07 -0.04 1.89 1.91 2ab9A4 ILE 21 HG12 0.00 -0.02 0.08 -0.04 1.49 1.52 2ab9A4 ILE 21 HG13 0.00 -0.02 0.01 -0.04 1.21 1.17 2ab9A4 ILE 21 HG23 0.00 0.00 0.07 -0.04 0.93 0.97 2ab9A4 ILE 21 HD13 0.00 0.01 -0.22 -0.04 0.88 0.63 2ab9A4 PRO 22 HA 0.01 0.03 0.42 -0.51 4.44 4.39 2ab9A4 PRO 22 HB2 0.01 0.07 -0.07 -0.04 2.28 2.25 2ab9A4 PRO 22 HB3 0.01 -0.01 0.07 -0.04 2.02 2.04 2ab9A4 PRO 22 HG2 0.02 0.02 0.07 -0.04 2.03 2.09 2ab9A4 PRO 22 HG3 0.01 0.01 0.05 -0.04 2.03 2.06 2ab9A4 PRO 22 HD2 0.01 0.05 0.19 -0.04 3.68 3.89 2ab9A4 PRO 22 HD3 0.01 0.09 0.25 -0.04 3.65 3.96 2ab9A4 PRO 23 HA 0.01 0.12 0.59 -0.51 4.44 4.65 2ab9A4 PRO 23 HB2 0.01 -0.04 0.14 -0.04 2.28 2.35 2ab9A4 PRO 23 HB3 0.01 0.12 0.09 -0.04 2.02 2.20 2ab9A4 PRO 23 HG2 0.01 -0.00 0.06 -0.04 2.03 2.05 2ab9A4 PRO 23 HG3 0.01 0.04 -0.11 -0.04 2.03 1.93 2ab9A4 PRO 23 HD2 0.01 0.09 0.19 -0.04 3.68 3.92 2ab9A4 PRO 23 HD3 0.01 -0.02 0.23 -0.04 3.65 3.83 2ab9A4 ILE 24 H 0.02 0.27 0.37 -0.55 8.25 8.36 2ab9A4 ILE 24 HA 0.03 0.09 0.66 -0.75 4.18 4.19 2ab9A4 ILE 24 HB 0.02 0.07 -0.17 -0.04 1.89 1.78 2ab9A4 ILE 24 HG12 0.03 0.00 -0.12 -0.04 1.49 1.36 2ab9A4 ILE 24 HG13 0.08 0.03 -0.42 -0.04 1.21 0.85 2ab9A4 ILE 24 HG23 0.07 0.07 -0.08 -0.04 0.93 0.95 2ab9A4 ILE 24 HD13 0.01 -0.02 0.04 -0.04 0.88 0.87 2ab9A4 CYS 25 H 0.04 0.16 0.05 -0.55 8.50 8.21 2ab9A4 CYS 25 HA 0.05 0.05 0.20 -0.75 4.58 4.12 2ab9A4 CYS 25 HB2 0.04 -0.04 0.18 -0.04 2.97 3.11 2ab9A4 CYS 25 HB3 0.04 0.32 0.04 -0.04 2.97 3.34 2ab9A4 PHE 26 H 0.09 0.66 0.04 -0.55 8.34 8.58 2ab9A4 PHE 26 HA -0.02 -0.06 0.42 -0.75 4.62 4.21 2ab9A4 PHE 26 HB2 -0.02 0.07 -0.23 -0.04 3.15 2.94 2ab9A4 PHE 26 HB3 -0.03 -0.02 -0.15 -0.04 3.06 2.82 2ab9A4 PHE 26 HD2 -0.03 -0.03 0.01 -0.04 7.28 7.19 2ab9A4 PHE 26 HE2 -0.03 -0.03 -0.02 -0.04 7.38 7.26 2ab9A4 PHE 26 HZ -0.02 0.03 -0.03 -0.04 7.32 7.25 2ab9A4 PRO 27 HA -0.18 -0.02 0.37 -0.51 4.44 4.10 2ab9A4 PRO 27 HB2 -0.48 -0.02 0.03 -0.04 2.28 1.77 2ab9A4 PRO 27 HB3 -0.21 0.03 0.09 -0.04 2.02 1.89 2ab9A4 PRO 27 HG2 -0.83 0.02 0.12 -0.04 2.03 1.29 2ab9A4 PRO 27 HG3 -0.25 0.11 0.13 -0.04 2.03 1.98 2ab9A4 PRO 27 HD2 -0.38 0.10 0.24 -0.04 3.68 3.59 2ab9A4 PRO 27 HD3 -0.14 -0.12 0.22 -0.04 3.65 3.57 2ab9A4 ASP 28 H -0.13 0.11 0.12 -0.55 8.40 7.95 2ab9A4 ASP 28 HA -0.13 0.14 0.56 -0.75 4.63 4.45 2ab9A4 ASP 28 HB2 -0.06 0.02 0.15 -0.04 2.71 2.78 2ab9A4 ASP 28 HB3 -0.05 0.05 0.14 -0.04 2.70 2.80 2ab9A4 GLY 29 H -0.39 0.66 0.04 -0.55 8.43 8.20 2ab9A4 GLY 29 HA2 -1.51 0.12 0.52 -0.51 4.01 2.63 2ab9A4 GLY 29 HA3 -0.85 -0.01 0.22 -0.51 4.01 2.86 2ab9A4 ARG 30 H -0.17 0.03 -0.33 -0.55 8.46 7.43 2ab9A4 ARG 30 HA -0.05 0.15 0.74 -0.75 4.34 4.43 2ab9A4 ARG 30 HB2 -0.02 0.06 0.07 -0.04 1.90 1.97 2ab9A4 ARG 30 HB3 -0.01 -0.02 -0.00 -0.04 1.80 1.73 2ab9A4 ARG 30 HG2 0.00 0.00 -0.05 -0.04 1.67 1.58 2ab9A4 ARG 30 HG3 -0.05 -0.10 -0.10 -0.04 1.67 1.38 2ab9A4 ARG 30 HD2 0.03 -0.01 -0.02 -0.04 3.22 3.18 2ab9A4 ARG 30 HD3 0.10 -0.00 -0.03 -0.04 3.22 3.24 2ab9A4 PRO 31 HA 0.00 0.10 0.22 -0.51 4.44 4.25 2ab9A4 PRO 31 HB2 -0.00 -0.00 0.00 -0.04 2.28 2.23 2ab9A4 PRO 31 HB3 -0.00 0.13 0.03 -0.04 2.02 2.14 2ab9A4 PRO 31 HG2 -0.02 0.01 -0.06 -0.04 2.03 1.92 2ab9A4 PRO 31 HG3 -0.01 0.11 -0.01 -0.04 2.03 2.08 2ab9A4 PRO 31 HD2 -0.08 0.12 -0.14 -0.04 3.68 3.54 2ab9A4 PRO 31 HD3 -0.04 0.06 0.10 -0.04 3.65 3.72