============================================================================= 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 3.004 7.778 32.597 -99.200 -91.000 PHE 26 1.000 -4.888 4.660 2.900 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ab9A19 GLY 1 HA2 0.04 -0.01 0.21 -0.51 4.01 3.73 2ab9A19 GLY 1 HA3 0.09 -0.00 0.14 -0.51 4.01 3.73 2ab9A19 TYR 2 H 0.38 0.21 0.01 -0.55 8.29 8.34 2ab9A19 TYR 2 HA -0.00 0.11 0.48 -0.75 4.56 4.40 2ab9A19 TYR 2 HB2 -0.00 -0.00 0.17 -0.04 3.06 3.19 2ab9A19 TYR 2 HB3 -0.00 0.00 0.13 -0.04 2.98 3.07 2ab9A19 TYR 2 HD2 -0.00 -0.01 0.02 -0.04 7.15 7.12 2ab9A19 TYR 2 HE2 -0.00 -0.00 -0.01 -0.04 6.85 6.79 2ab9A19 LYS 3 H 0.02 0.65 -0.06 -0.55 8.42 8.48 2ab9A19 LYS 3 HA 0.04 0.02 0.51 -0.75 4.32 4.13 2ab9A19 LYS 3 HB2 0.00 0.04 0.08 -0.04 1.87 1.95 2ab9A19 LYS 3 HB3 0.01 -0.08 0.00 -0.04 1.79 1.68 2ab9A19 LYS 3 HG2 0.03 -0.01 -0.10 -0.04 1.46 1.33 2ab9A19 LYS 3 HG3 0.02 0.17 -0.13 -0.04 1.46 1.48 2ab9A19 LYS 3 HD2 0.00 0.00 0.01 -0.04 1.69 1.67 2ab9A19 LYS 3 HD3 0.01 -0.04 -0.01 -0.04 1.68 1.60 2ab9A19 LYS 3 HE2 0.01 0.05 0.01 -0.04 2.99 3.02 2ab9A19 LYS 3 HE3 0.01 -0.03 0.00 -0.04 2.99 2.92 2ab9A19 THR 4 H 0.03 0.15 0.18 -0.55 8.28 8.09 2ab9A19 THR 4 HA 0.02 0.11 0.42 -0.75 4.39 4.18 2ab9A19 THR 4 HB 0.01 0.01 0.02 -0.04 4.32 4.32 2ab9A19 THR 4 HG23 0.01 0.01 0.05 -0.04 1.22 1.25 2ab9A19 SER 5 H 0.01 0.03 -0.16 -0.55 8.46 7.79 2ab9A19 SER 5 HA 0.00 -0.01 0.29 -0.75 4.49 4.02 2ab9A19 SER 5 HB2 -0.00 0.03 -0.23 -0.04 3.95 3.70 2ab9A19 SER 5 HB3 -0.00 0.19 0.20 -0.04 3.93 4.28 2ab9A19 ILE 6 H 0.00 0.79 -0.01 -0.55 8.25 8.47 2ab9A19 ILE 6 HA -0.00 0.00 0.44 -0.75 4.18 3.86 2ab9A19 ILE 6 HB -0.00 0.01 0.08 -0.04 1.89 1.94 2ab9A19 ILE 6 HG12 -0.01 -0.03 0.04 -0.04 1.49 1.45 2ab9A19 ILE 6 HG13 -0.00 0.14 0.17 -0.04 1.21 1.47 2ab9A19 ILE 6 HG23 -0.01 -0.02 -0.12 -0.04 0.93 0.74 2ab9A19 ILE 6 HD13 -0.01 -0.01 0.03 -0.04 0.88 0.85 2ab9A19 SER 7 H -0.00 0.20 0.22 -0.55 8.46 8.33 2ab9A19 SER 7 HA 0.00 0.16 0.83 -0.75 4.49 4.73 2ab9A19 SER 7 HB2 -0.00 -0.04 0.12 -0.04 3.95 3.99 2ab9A19 SER 7 HB3 0.00 0.01 -0.00 -0.04 3.93 3.89 2ab9A19 THR 8 H -0.00 0.19 0.04 -0.55 8.28 7.96 2ab9A19 THR 8 HA -0.01 0.32 0.60 -0.75 4.39 4.56 2ab9A19 THR 8 HB -0.00 0.07 0.16 -0.04 4.32 4.51 2ab9A19 THR 8 HG23 -0.01 -0.01 0.01 -0.04 1.22 1.16 2ab9A19 ILE 9 H -0.00 0.50 -0.41 -0.55 8.25 7.79 2ab9A19 ILE 9 HA -0.00 0.10 0.44 -0.75 4.18 3.97 2ab9A19 ILE 9 HB -0.00 -0.04 0.10 -0.04 1.89 1.90 2ab9A19 ILE 9 HG12 0.00 0.02 -0.05 -0.04 1.49 1.41 2ab9A19 ILE 9 HG13 -0.00 -0.07 -0.13 -0.04 1.21 0.98 2ab9A19 ILE 9 HG23 0.00 0.00 -0.02 -0.04 0.93 0.87 2ab9A19 ILE 9 HD13 0.00 0.01 0.00 -0.04 0.88 0.85 2ab9A19 THR 10 H -0.00 -0.05 0.06 -0.55 8.28 7.73 2ab9A19 THR 10 HA -0.00 0.23 0.82 -0.75 4.39 4.68 2ab9A19 THR 10 HB -0.00 0.02 -0.03 -0.04 4.32 4.27 2ab9A19 THR 10 HG23 -0.00 0.03 -0.07 -0.04 1.22 1.14 2ab9A19 ILE 11 H -0.01 -0.06 0.17 -0.55 8.25 7.80 2ab9A19 ILE 11 HA -0.01 0.14 0.55 -0.75 4.18 4.10 2ab9A19 ILE 11 HB -0.02 0.00 0.01 -0.04 1.89 1.84 2ab9A19 ILE 11 HG12 -0.01 -0.05 0.18 -0.04 1.49 1.58 2ab9A19 ILE 11 HG13 -0.01 0.00 -0.10 -0.04 1.21 1.06 2ab9A19 ILE 11 HG23 -0.01 -0.00 0.03 -0.04 0.93 0.90 2ab9A19 ILE 11 HD13 -0.01 -0.00 -0.03 -0.04 0.88 0.80 2ab9A19 GLU 12 H -0.02 0.20 0.08 -0.55 8.60 8.32 2ab9A19 GLU 12 HA -0.02 -0.06 0.34 -0.75 4.29 3.80 2ab9A19 GLU 12 HB2 -0.01 0.22 -0.24 -0.04 2.09 2.01 2ab9A19 GLU 12 HB3 -0.01 0.02 -0.23 -0.04 1.99 1.72 2ab9A19 GLU 12 HG2 -0.01 0.20 -0.12 -0.04 2.34 2.37 2ab9A19 GLU 12 HG3 -0.01 -0.12 0.08 -0.04 2.34 2.24 2ab9A19 ASP 13 H -0.04 0.08 0.09 -0.55 8.40 7.98 2ab9A19 ASP 13 HA -0.11 0.13 0.70 -0.75 4.63 4.60 2ab9A19 ASP 13 HB2 -0.13 -0.02 0.17 -0.04 2.71 2.68 2ab9A19 ASP 13 HB3 -0.08 -0.02 0.12 -0.04 2.70 2.68 2ab9A19 ASN 14 H -0.31 0.11 0.25 -0.55 8.53 8.03 2ab9A19 ASN 14 HA -0.42 0.00 0.36 -0.75 4.76 3.95 2ab9A19 ASN 14 HB2 -0.04 -0.09 -0.34 -0.04 2.88 2.37 2ab9A19 ASN 14 HB3 0.04 0.04 0.25 -0.04 2.79 3.08 2ab9A19 ASN 14 HD21 0.12 0.02 0.08 -0.04 7.03 7.21 2ab9A19 ASN 14 HD22 0.19 -0.03 0.03 -0.04 7.74 7.89 2ab9A19 GLY 15 H -0.11 0.50 -0.01 -0.55 8.43 8.26 2ab9A19 GLY 15 HA2 0.12 0.02 0.13 -0.51 4.01 3.77 2ab9A19 GLY 15 HA3 0.04 0.05 0.32 -0.51 4.01 3.91 2ab9A19 ARG 16 H 0.03 0.06 -0.04 -0.55 8.46 7.96 2ab9A19 ARG 16 HA 0.02 -0.06 0.35 -0.75 4.34 3.89 2ab9A19 ARG 16 HB2 -0.01 0.22 0.07 -0.04 1.90 2.14 2ab9A19 ARG 16 HB3 0.00 0.01 0.02 -0.04 1.80 1.80 2ab9A19 ARG 16 HG2 -0.00 -0.10 -0.46 -0.04 1.67 1.06 2ab9A19 ARG 16 HG3 -0.01 0.01 -0.11 -0.04 1.67 1.53 2ab9A19 ARG 16 HD2 0.00 0.18 0.01 -0.04 3.22 3.38 2ab9A19 ARG 16 HD3 0.01 -0.11 0.03 -0.04 3.22 3.11 2ab9A19 CYS 17 H 0.02 0.08 0.09 -0.55 8.50 8.14 2ab9A19 CYS 17 HA 0.03 0.08 0.52 -0.75 4.58 4.46 2ab9A19 CYS 17 HB2 0.01 0.01 0.05 -0.04 2.97 3.00 2ab9A19 CYS 17 HB3 0.02 0.05 -0.06 -0.04 2.97 2.94 2ab9A19 THR 18 H 0.02 0.22 0.14 -0.55 8.28 8.12 2ab9A19 THR 18 HA 0.00 0.09 0.47 -0.75 4.39 4.20 2ab9A19 THR 18 HB 0.01 0.09 0.15 -0.04 4.32 4.52 2ab9A19 THR 18 HG23 0.01 0.03 -0.07 -0.04 1.22 1.16 2ab9A19 LYS 19 H 0.00 0.47 0.21 -0.55 8.42 8.55 2ab9A19 LYS 19 HA 0.01 0.17 0.87 -0.75 4.32 4.62 2ab9A19 LYS 19 HB2 0.00 -0.00 0.17 -0.04 1.87 2.00 2ab9A19 LYS 19 HB3 0.00 -0.04 0.20 -0.04 1.79 1.91 2ab9A19 LYS 19 HG2 0.00 -0.05 0.01 -0.04 1.46 1.38 2ab9A19 LYS 19 HG3 0.00 0.06 -0.15 -0.04 1.46 1.33 2ab9A19 LYS 19 HD2 0.00 -0.04 0.02 -0.04 1.69 1.63 2ab9A19 LYS 19 HD3 -0.00 -0.06 0.06 -0.04 1.68 1.63 2ab9A19 LYS 19 HE2 0.00 -0.09 -0.01 -0.04 2.99 2.85 2ab9A19 LYS 19 HE3 0.00 0.02 -0.03 -0.04 2.99 2.94 2ab9A19 SER 20 H 0.01 0.28 -0.29 -0.55 8.46 7.92 2ab9A19 SER 20 HA 0.00 0.06 0.43 -0.75 4.49 4.23 2ab9A19 SER 20 HB2 0.00 0.05 -0.20 -0.04 3.95 3.76 2ab9A19 SER 20 HB3 0.00 -0.06 0.08 -0.04 3.93 3.92 2ab9A19 ILE 21 H 0.00 0.12 0.09 -0.55 8.25 7.91 2ab9A19 ILE 21 HA 0.01 0.03 0.57 -0.75 4.18 4.03 2ab9A19 ILE 21 HB 0.00 0.01 0.13 -0.04 1.89 1.99 2ab9A19 ILE 21 HG12 0.00 -0.05 0.05 -0.04 1.49 1.46 2ab9A19 ILE 21 HG13 0.00 0.01 0.03 -0.04 1.21 1.21 2ab9A19 ILE 21 HG23 0.01 0.00 -0.02 -0.04 0.93 0.88 2ab9A19 ILE 21 HD13 0.01 0.01 -0.02 -0.04 0.88 0.84 2ab9A19 PRO 22 HA 0.01 0.02 0.43 -0.51 4.44 4.39 2ab9A19 PRO 22 HB2 0.02 0.04 -0.07 -0.04 2.28 2.22 2ab9A19 PRO 22 HB3 0.01 -0.00 0.07 -0.04 2.02 2.06 2ab9A19 PRO 22 HG2 0.02 -0.01 0.09 -0.04 2.03 2.09 2ab9A19 PRO 22 HG3 0.01 0.01 0.04 -0.04 2.03 2.05 2ab9A19 PRO 22 HD2 0.02 0.03 0.24 -0.04 3.68 3.92 2ab9A19 PRO 22 HD3 0.01 0.21 0.49 -0.04 3.65 4.31 2ab9A19 PRO 23 HA 0.02 0.11 0.56 -0.51 4.44 4.61 2ab9A19 PRO 23 HB2 0.01 -0.04 0.12 -0.04 2.28 2.33 2ab9A19 PRO 23 HB3 0.01 0.11 0.05 -0.04 2.02 2.14 2ab9A19 PRO 23 HG2 0.01 -0.00 0.05 -0.04 2.03 2.04 2ab9A19 PRO 23 HG3 0.01 0.04 -0.13 -0.04 2.03 1.91 2ab9A19 PRO 23 HD2 0.01 0.08 0.19 -0.04 3.68 3.92 2ab9A19 PRO 23 HD3 0.01 -0.01 0.22 -0.04 3.65 3.82 2ab9A19 ILE 24 H 0.03 0.27 0.34 -0.55 8.25 8.34 2ab9A19 ILE 24 HA 0.03 0.09 0.66 -0.75 4.18 4.21 2ab9A19 ILE 24 HB 0.04 0.08 -0.11 -0.04 1.89 1.86 2ab9A19 ILE 24 HG12 0.13 -0.02 -0.49 -0.04 1.49 1.06 2ab9A19 ILE 24 HG13 0.05 -0.04 -0.04 -0.04 1.21 1.14 2ab9A19 ILE 24 HG23 0.06 0.05 -0.05 -0.04 0.93 0.95 2ab9A19 ILE 24 HD13 0.07 -0.00 -0.09 -0.04 0.88 0.81 2ab9A19 CYS 25 H 0.05 0.16 0.05 -0.55 8.50 8.22 2ab9A19 CYS 25 HA 0.06 0.28 0.46 -0.75 4.58 4.63 2ab9A19 CYS 25 HB2 0.05 0.01 0.14 -0.04 2.97 3.13 2ab9A19 CYS 25 HB3 0.05 -0.03 -0.15 -0.04 2.97 2.80 2ab9A19 PHE 26 H 0.11 0.55 -0.03 -0.55 8.34 8.42 2ab9A19 PHE 26 HA 0.00 -0.02 0.28 -0.75 4.62 4.12 2ab9A19 PHE 26 HB2 0.00 0.13 -0.19 -0.04 3.15 3.05 2ab9A19 PHE 26 HB3 0.00 0.01 -0.13 -0.04 3.06 2.89 2ab9A19 PHE 26 HD2 0.00 0.05 -0.09 -0.04 7.28 7.20 2ab9A19 PHE 26 HE2 0.00 0.01 -0.02 -0.04 7.38 7.33 2ab9A19 PHE 26 HZ 0.00 -0.01 -0.01 -0.04 7.32 7.26 2ab9A19 PRO 27 HA -0.25 -0.04 0.65 -0.51 4.44 4.28 2ab9A19 PRO 27 HB2 -0.03 0.07 -0.25 -0.04 2.28 2.03 2ab9A19 PRO 27 HB3 -0.07 -0.02 0.03 -0.04 2.02 1.91 2ab9A19 PRO 27 HG2 0.05 0.09 0.04 -0.04 2.03 2.16 2ab9A19 PRO 27 HG3 0.11 -0.00 0.01 -0.04 2.03 2.10 2ab9A19 PRO 27 HD2 0.06 0.32 0.20 -0.04 3.68 4.22 2ab9A19 PRO 27 HD3 0.22 0.04 -0.01 -0.04 3.65 3.86 2ab9A19 ASP 28 H -0.11 -0.01 0.18 -0.55 8.40 7.91 2ab9A19 ASP 28 HA -0.04 0.23 0.49 -0.75 4.63 4.56 2ab9A19 ASP 28 HB2 -0.06 0.08 -0.13 -0.04 2.71 2.55 2ab9A19 ASP 28 HB3 -0.05 -0.04 0.01 -0.04 2.70 2.58 2ab9A19 GLY 29 H -0.02 0.18 0.07 -0.55 8.43 8.11 2ab9A19 GLY 29 HA2 -0.01 -0.02 0.39 -0.51 4.01 3.87 2ab9A19 GLY 29 HA3 -0.01 0.07 0.46 -0.51 4.01 4.02 2ab9A19 ARG 30 H -0.01 0.60 0.18 -0.55 8.46 8.67 2ab9A19 ARG 30 HA 0.00 0.09 0.30 -0.75 4.34 3.98 2ab9A19 ARG 30 HB2 0.00 0.17 -0.19 -0.04 1.90 1.84 2ab9A19 ARG 30 HB3 0.00 0.02 -0.13 -0.04 1.80 1.65 2ab9A19 ARG 30 HG2 -0.00 -0.09 -0.27 -0.04 1.67 1.26 2ab9A19 ARG 30 HG3 -0.00 -0.02 -0.06 -0.04 1.67 1.54 2ab9A19 ARG 30 HD2 0.00 -0.05 -0.13 -0.04 3.22 3.00 2ab9A19 ARG 30 HD3 -0.00 -0.08 -0.09 -0.04 3.22 3.00 2ab9A19 PRO 31 HA 0.00 0.05 0.23 -0.51 4.44 4.21 2ab9A19 PRO 31 HB2 0.02 0.03 0.11 -0.04 2.28 2.39 2ab9A19 PRO 31 HB3 0.03 -0.01 0.08 -0.04 2.02 2.07 2ab9A19 PRO 31 HG2 0.03 0.07 0.10 -0.04 2.03 2.20 2ab9A19 PRO 31 HG3 0.04 -0.01 0.07 -0.04 2.03 2.08 2ab9A19 PRO 31 HD2 0.01 0.19 0.04 -0.04 3.68 3.88 2ab9A19 PRO 31 HD3 0.01 0.12 0.15 -0.04 3.65 3.89