============================================================================= 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. PHE 6 1.000 -0.137 0.186 14.120 -99.200 -91.000 HIS 13 0.900 8.326 5.241 7.524 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dsqA3 LYS 27 H 0.01 0.16 -0.13 -0.55 8.42 7.90 1dsqA3 LYS 27 HA 0.01 -0.12 0.21 -0.75 4.32 3.66 1dsqA3 LYS 27 HB2 0.01 -0.02 -0.03 -0.04 1.87 1.79 1dsqA3 LYS 27 HB3 0.01 -0.01 0.04 -0.04 1.79 1.78 1dsqA3 LYS 27 HG2 0.01 -0.00 0.02 -0.04 1.46 1.45 1dsqA3 LYS 27 HG3 0.01 -0.00 0.09 -0.04 1.46 1.53 1dsqA3 LYS 27 HD2 0.02 -0.02 -0.01 -0.04 1.69 1.64 1dsqA3 LYS 27 HD3 0.01 -0.00 -0.03 -0.04 1.68 1.61 1dsqA3 LYS 27 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.95 1dsqA3 LYS 27 HE3 0.01 0.00 0.00 -0.04 2.99 2.97 1dsqA3 GLY 28 H 0.01 0.09 0.07 -0.55 8.43 8.05 1dsqA3 GLY 28 HA2 0.01 0.02 0.29 -0.51 4.01 3.82 1dsqA3 GLY 28 HA3 0.02 0.17 0.59 -0.51 4.01 4.27 1dsqA3 PRO 29 HA -0.01 0.09 0.53 -0.51 4.44 4.53 1dsqA3 PRO 29 HB2 -0.00 -0.11 -0.49 -0.04 2.28 1.64 1dsqA3 PRO 29 HB3 0.00 0.06 -0.03 -0.04 2.02 2.01 1dsqA3 PRO 29 HG2 0.05 -0.03 -0.33 -0.04 2.03 1.68 1dsqA3 PRO 29 HG3 0.03 0.11 -0.05 -0.04 2.03 2.08 1dsqA3 PRO 29 HD2 0.03 0.12 0.22 -0.04 3.68 4.01 1dsqA3 PRO 29 HD3 0.02 0.15 0.16 -0.04 3.65 3.94 1dsqA3 VAL 30 H -0.02 0.10 0.20 -0.55 8.24 7.97 1dsqA3 VAL 30 HA -0.04 0.29 0.96 -0.75 4.13 4.59 1dsqA3 VAL 30 HB 0.01 0.05 -0.01 -0.04 2.12 2.12 1dsqA3 VAL 30 HG13 0.01 -0.03 0.06 -0.04 0.97 0.97 1dsqA3 VAL 30 HG23 0.04 0.02 -0.14 -0.04 0.95 0.83 1dsqA3 CYS 31 H -0.12 0.83 0.29 -0.55 8.50 8.94 1dsqA3 CYS 31 HA -0.19 -0.00 0.71 -0.75 4.58 4.34 1dsqA3 CYS 31 HB2 -1.32 0.24 -0.15 -0.04 2.97 1.70 1dsqA3 CYS 31 HB3 -0.20 -0.29 0.22 -0.04 2.97 2.65 1dsqA3 PHE 32 H 0.12 0.10 0.21 -0.55 8.34 8.21 1dsqA3 PHE 32 HA -0.04 0.22 0.53 -0.75 4.62 4.58 1dsqA3 PHE 32 HB2 -0.04 -0.04 0.16 -0.04 3.15 3.19 1dsqA3 PHE 32 HB3 -0.03 0.01 0.08 -0.04 3.06 3.08 1dsqA3 PHE 32 HD2 -0.02 -0.01 0.01 -0.04 7.28 7.21 1dsqA3 PHE 32 HE2 -0.01 0.02 0.01 -0.04 7.38 7.36 1dsqA3 PHE 32 HZ -0.01 0.02 0.01 -0.04 7.32 7.30 1dsqA3 SER 33 H 0.01 -0.19 -0.59 -0.55 8.46 7.15 1dsqA3 SER 33 HA -0.02 0.29 0.91 -0.75 4.49 4.92 1dsqA3 SER 33 HB2 0.04 -0.09 0.06 -0.04 3.95 3.92 1dsqA3 SER 33 HB3 0.04 0.08 -0.10 -0.04 3.93 3.91 1dsqA3 CYS 34 H 0.01 -0.19 0.02 -0.55 8.50 7.78 1dsqA3 CYS 34 HA -0.00 0.30 0.85 -0.75 4.58 4.97 1dsqA3 CYS 34 HB2 0.05 0.08 -0.01 -0.04 2.97 3.05 1dsqA3 CYS 34 HB3 0.06 0.04 -0.04 -0.04 2.97 2.99 1dsqA3 GLY 35 H -0.02 -0.06 0.17 -0.55 8.43 7.97 1dsqA3 GLY 35 HA2 -0.02 0.16 0.39 -0.51 4.01 4.02 1dsqA3 GLY 35 HA3 -0.03 0.16 0.70 -0.51 4.01 4.33 1dsqA3 LYS 36 H 0.01 -0.17 0.13 -0.55 8.42 7.84 1dsqA3 LYS 36 HA 0.04 0.28 0.83 -0.75 4.32 4.72 1dsqA3 LYS 36 HB2 0.14 -0.08 -0.02 -0.04 1.87 1.86 1dsqA3 LYS 36 HB3 0.23 0.07 0.02 -0.04 1.79 2.06 1dsqA3 LYS 36 HG2 0.07 0.04 0.04 -0.04 1.46 1.57 1dsqA3 LYS 36 HG3 0.05 0.04 0.11 -0.04 1.46 1.62 1dsqA3 LYS 36 HD2 0.03 0.04 -0.07 -0.04 1.69 1.66 1dsqA3 LYS 36 HD3 0.04 -0.03 -0.23 -0.04 1.68 1.42 1dsqA3 LYS 36 HE2 0.03 0.01 -0.02 -0.04 2.99 2.97 1dsqA3 LYS 36 HE3 0.02 0.02 -0.04 -0.04 2.99 2.95 1dsqA3 THR 37 H 0.08 0.23 0.20 -0.55 8.28 8.24 1dsqA3 THR 37 HA 0.02 0.27 1.07 -0.75 4.39 5.00 1dsqA3 THR 37 HB 0.03 0.20 0.01 -0.04 4.32 4.52 1dsqA3 THR 37 HG23 0.02 0.01 -0.20 -0.04 1.22 1.01 1dsqA3 GLY 38 H 0.06 0.66 0.33 -0.55 8.43 8.94 1dsqA3 GLY 38 HA2 0.07 -0.01 0.36 -0.51 4.01 3.92 1dsqA3 GLY 38 HA3 0.11 0.18 0.91 -0.51 4.01 4.70 1dsqA3 HIS 39 H 0.06 0.45 0.07 -0.55 8.41 8.45 1dsqA3 HIS 39 HA 0.01 0.04 0.35 -0.75 4.63 4.28 1dsqA3 HIS 39 HB2 0.01 -0.02 -0.04 -0.04 3.26 3.18 1dsqA3 HIS 39 HB3 0.01 0.32 -0.08 -0.04 3.20 3.41 1dsqA3 HIS 39 HD2 0.02 0.04 -0.26 -0.04 6.97 6.73 1dsqA3 HIS 39 HE1 0.01 -0.04 -0.20 -0.04 7.75 7.48 1dsqA3 ILE 40 H 0.05 0.16 0.07 -0.55 8.25 7.98 1dsqA3 ILE 40 HA -0.09 0.52 0.70 -0.75 4.18 4.56 1dsqA3 ILE 40 HB 0.00 -0.00 0.08 -0.04 1.89 1.93 1dsqA3 ILE 40 HG12 -0.02 0.07 0.04 -0.04 1.49 1.54 1dsqA3 ILE 40 HG13 -0.02 -0.04 -0.19 -0.04 1.21 0.91 1dsqA3 ILE 40 HG23 -0.03 -0.03 0.13 -0.04 0.93 0.96 1dsqA3 ILE 40 HD13 0.01 0.02 -0.02 -0.04 0.88 0.85 1dsqA3 LYS 41 H -0.02 0.29 0.29 -0.55 8.42 8.43 1dsqA3 LYS 41 HA 0.02 -0.01 0.45 -0.75 4.32 4.02 1dsqA3 LYS 41 HB2 0.09 0.15 0.02 -0.04 1.87 2.09 1dsqA3 LYS 41 HB3 0.13 -0.20 0.22 -0.04 1.79 1.90 1dsqA3 LYS 41 HG2 -0.01 -0.08 0.24 -0.04 1.46 1.56 1dsqA3 LYS 41 HG3 0.02 0.08 0.08 -0.04 1.46 1.60 1dsqA3 LYS 41 HD2 0.04 0.08 0.03 -0.04 1.69 1.80 1dsqA3 LYS 41 HD3 0.03 -0.00 0.09 -0.04 1.68 1.76 1dsqA3 LYS 41 HE2 -0.24 0.06 0.05 -0.04 2.99 2.82 1dsqA3 LYS 41 HE3 -0.10 -0.05 0.09 -0.04 2.99 2.89 1dsqA3 ARG 42 H 0.01 0.07 -0.05 -0.55 8.46 7.93 1dsqA3 ARG 42 HA 0.02 0.13 0.33 -0.75 4.34 4.07 1dsqA3 ARG 42 HB2 0.00 -0.08 0.09 -0.04 1.90 1.87 1dsqA3 ARG 42 HB3 0.01 0.05 -0.11 -0.04 1.80 1.71 1dsqA3 ARG 42 HG2 0.01 0.07 0.06 -0.04 1.67 1.77 1dsqA3 ARG 42 HG3 0.01 -0.02 0.04 -0.04 1.67 1.66 1dsqA3 ARG 42 HD2 -0.00 -0.01 0.01 -0.04 3.22 3.18 1dsqA3 ARG 42 HD3 0.00 -0.01 -0.02 -0.04 3.22 3.16 1dsqA3 ASP 43 H 0.03 -0.09 -0.74 -0.55 8.40 7.05 1dsqA3 ASP 43 HA 0.04 0.11 0.46 -0.75 4.63 4.49 1dsqA3 ASP 43 HB2 0.11 0.08 0.09 -0.04 2.71 2.95 1dsqA3 ASP 43 HB3 0.09 0.06 0.07 -0.04 2.70 2.88 1dsqA3 CYS 44 H 0.09 0.34 -0.13 -0.55 8.50 8.26 1dsqA3 CYS 44 HA 0.17 0.05 0.52 -0.75 4.58 4.56 1dsqA3 CYS 44 HB2 0.20 -0.05 -0.03 -0.04 2.97 3.04 1dsqA3 CYS 44 HB3 0.10 -0.05 0.12 -0.04 2.97 3.10 1dsqA3 LYS 45 H 0.05 0.17 0.09 -0.55 8.42 8.18 1dsqA3 LYS 45 HA 0.03 0.17 0.76 -0.75 4.32 4.52 1dsqA3 LYS 45 HB2 0.02 0.02 0.15 -0.04 1.87 2.01 1dsqA3 LYS 45 HB3 0.01 -0.00 0.17 -0.04 1.79 1.93 1dsqA3 LYS 45 HG2 0.02 0.08 -0.10 -0.04 1.46 1.43 1dsqA3 LYS 45 HG3 0.02 -0.01 -0.01 -0.04 1.46 1.42 1dsqA3 LYS 45 HD2 0.01 -0.01 -0.03 -0.04 1.69 1.62 1dsqA3 LYS 45 HD3 0.02 0.00 -0.05 -0.04 1.68 1.61 1dsqA3 LYS 45 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 1dsqA3 LYS 45 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 1dsqA3 GLU 46 H 0.03 0.20 -0.14 -0.55 8.60 8.15 1dsqA3 GLU 46 HA 0.02 0.14 0.57 -0.75 4.29 4.26 1dsqA3 GLU 46 HB2 0.03 0.07 -0.22 -0.04 2.09 1.92 1dsqA3 GLU 46 HB3 0.04 -0.17 -0.12 -0.04 1.99 1.69 1dsqA3 GLU 46 HG2 0.02 0.30 -0.31 -0.04 2.34 2.31 1dsqA3 GLU 46 HG3 0.01 -0.01 -0.01 -0.04 2.34 2.30 1dsqA3 GLU 47 H 0.03 0.02 -0.03 -0.55 8.60 8.08 1dsqA3 GLU 47 HA 0.03 0.03 0.19 -0.75 4.29 3.78 1dsqA3 GLU 47 HB2 0.02 0.24 -0.17 -0.04 2.09 2.14 1dsqA3 GLU 47 HB3 0.02 0.02 0.08 -0.04 1.99 2.06 1dsqA3 GLU 47 HG2 0.03 -0.00 -0.02 -0.04 2.34 2.30 1dsqA3 GLU 47 HG3 0.03 -0.02 -0.05 -0.04 2.34 2.26