============================================================================= 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 -11.424 -11.328 -0.820 -99.200 -91.000 HIS 13 0.900 -9.776 -1.541 -7.334 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dsqA9 LYS 27 H 0.01 0.14 0.04 -0.55 8.42 8.06 1dsqA9 LYS 27 HA 0.01 -0.02 0.17 -0.75 4.32 3.72 1dsqA9 LYS 27 HB2 0.01 0.01 0.00 -0.04 1.87 1.85 1dsqA9 LYS 27 HB3 0.01 -0.01 0.04 -0.04 1.79 1.78 1dsqA9 LYS 27 HG2 0.01 -0.07 -0.03 -0.04 1.46 1.33 1dsqA9 LYS 27 HG3 0.01 0.01 -0.07 -0.04 1.46 1.37 1dsqA9 LYS 27 HD2 0.01 0.01 -0.00 -0.04 1.69 1.66 1dsqA9 LYS 27 HD3 0.01 -0.02 0.01 -0.04 1.68 1.63 1dsqA9 LYS 27 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 1dsqA9 LYS 27 HE3 0.01 0.02 -0.02 -0.04 2.99 2.95 1dsqA9 GLY 28 H 0.01 0.12 -0.09 -0.55 8.43 7.92 1dsqA9 GLY 28 HA2 0.02 0.09 0.43 -0.51 4.01 4.04 1dsqA9 GLY 28 HA3 0.01 0.06 0.34 -0.51 4.01 3.91 1dsqA9 PRO 29 HA 0.01 0.10 0.56 -0.51 4.44 4.59 1dsqA9 PRO 29 HB2 0.01 -0.09 -0.45 -0.04 2.28 1.71 1dsqA9 PRO 29 HB3 0.02 0.06 -0.03 -0.04 2.02 2.03 1dsqA9 PRO 29 HG2 0.06 -0.03 -0.40 -0.04 2.03 1.62 1dsqA9 PRO 29 HG3 0.03 0.12 -0.09 -0.04 2.03 2.06 1dsqA9 PRO 29 HD2 0.03 0.08 0.13 -0.04 3.68 3.89 1dsqA9 PRO 29 HD3 0.02 0.19 0.01 -0.04 3.65 3.84 1dsqA9 VAL 30 H -0.00 0.12 0.21 -0.55 8.24 8.02 1dsqA9 VAL 30 HA -0.06 0.30 1.01 -0.75 4.13 4.62 1dsqA9 VAL 30 HB -0.01 0.06 0.04 -0.04 2.12 2.17 1dsqA9 VAL 30 HG13 0.05 -0.03 0.08 -0.04 0.97 1.03 1dsqA9 VAL 30 HG23 -0.05 0.04 -0.09 -0.04 0.95 0.81 1dsqA9 CYS 31 H -0.17 0.82 0.30 -0.55 8.50 8.91 1dsqA9 CYS 31 HA -0.18 -0.06 0.73 -0.75 4.58 4.32 1dsqA9 CYS 31 HB2 -1.26 0.24 -0.14 -0.04 2.97 1.77 1dsqA9 CYS 31 HB3 -0.26 -0.30 0.23 -0.04 2.97 2.61 1dsqA9 PHE 32 H 0.12 0.04 0.25 -0.55 8.34 8.19 1dsqA9 PHE 32 HA -0.04 0.23 0.55 -0.75 4.62 4.60 1dsqA9 PHE 32 HB2 -0.04 -0.07 0.19 -0.04 3.15 3.19 1dsqA9 PHE 32 HB3 -0.02 0.02 0.10 -0.04 3.06 3.12 1dsqA9 PHE 32 HD2 -0.02 -0.00 0.08 -0.04 7.28 7.30 1dsqA9 PHE 32 HE2 -0.01 0.02 0.02 -0.04 7.38 7.37 1dsqA9 PHE 32 HZ -0.01 0.02 0.02 -0.04 7.32 7.30 1dsqA9 SER 33 H 0.02 -0.21 -0.58 -0.55 8.46 7.14 1dsqA9 SER 33 HA 0.07 0.30 0.95 -0.75 4.49 5.06 1dsqA9 SER 33 HB2 0.06 0.08 0.05 -0.04 3.95 4.10 1dsqA9 SER 33 HB3 0.06 -0.13 0.10 -0.04 3.93 3.91 1dsqA9 CYS 34 H 0.00 -0.22 0.04 -0.55 8.50 7.78 1dsqA9 CYS 34 HA 0.01 0.30 0.89 -0.75 4.58 5.03 1dsqA9 CYS 34 HB2 0.04 0.07 0.01 -0.04 2.97 3.05 1dsqA9 CYS 34 HB3 0.07 0.12 -0.01 -0.04 2.97 3.10 1dsqA9 GLY 35 H -0.06 -0.07 0.20 -0.55 8.43 7.95 1dsqA9 GLY 35 HA2 -0.12 0.16 0.40 -0.51 4.01 3.94 1dsqA9 GLY 35 HA3 -0.08 0.16 0.72 -0.51 4.01 4.29 1dsqA9 LYS 36 H -0.04 -0.16 0.13 -0.55 8.42 7.80 1dsqA9 LYS 36 HA 0.01 0.28 0.83 -0.75 4.32 4.68 1dsqA9 LYS 36 HB2 0.09 -0.02 -0.04 -0.04 1.87 1.86 1dsqA9 LYS 36 HB3 0.23 0.02 -0.01 -0.04 1.79 1.98 1dsqA9 LYS 36 HG2 0.04 0.03 0.15 -0.04 1.46 1.64 1dsqA9 LYS 36 HG3 0.05 0.04 0.00 -0.04 1.46 1.50 1dsqA9 LYS 36 HD2 0.08 -0.01 0.01 -0.04 1.69 1.72 1dsqA9 LYS 36 HD3 0.11 0.19 0.12 -0.04 1.68 2.06 1dsqA9 LYS 36 HE2 0.03 0.04 0.09 -0.04 2.99 3.11 1dsqA9 LYS 36 HE3 0.03 -0.01 0.05 -0.04 2.99 3.01 1dsqA9 THR 37 H 0.06 0.24 0.20 -0.55 8.28 8.22 1dsqA9 THR 37 HA -0.01 0.30 1.09 -0.75 4.39 5.03 1dsqA9 THR 37 HB 0.01 0.02 -0.01 -0.04 4.32 4.30 1dsqA9 THR 37 HG23 -0.00 0.01 -0.27 -0.04 1.22 0.92 1dsqA9 GLY 38 H 0.05 0.66 0.31 -0.55 8.43 8.90 1dsqA9 GLY 38 HA2 0.07 0.00 0.33 -0.51 4.01 3.90 1dsqA9 GLY 38 HA3 0.11 0.20 0.89 -0.51 4.01 4.70 1dsqA9 HIS 39 H 0.04 0.40 0.03 -0.55 8.41 8.34 1dsqA9 HIS 39 HA 0.01 0.05 0.33 -0.75 4.63 4.27 1dsqA9 HIS 39 HB2 0.01 -0.02 -0.05 -0.04 3.26 3.16 1dsqA9 HIS 39 HB3 0.01 0.33 -0.10 -0.04 3.20 3.39 1dsqA9 HIS 39 HD2 0.02 0.03 -0.28 -0.04 6.97 6.70 1dsqA9 HIS 39 HE1 0.01 -0.01 -0.19 -0.04 7.75 7.51 1dsqA9 ILE 40 H 0.06 0.16 0.07 -0.55 8.25 7.98 1dsqA9 ILE 40 HA -0.07 0.53 0.71 -0.75 4.18 4.60 1dsqA9 ILE 40 HB 0.01 -0.01 0.08 -0.04 1.89 1.93 1dsqA9 ILE 40 HG12 0.01 0.07 0.04 -0.04 1.49 1.57 1dsqA9 ILE 40 HG13 -0.01 -0.02 -0.22 -0.04 1.21 0.92 1dsqA9 ILE 40 HG23 0.01 -0.05 0.13 -0.04 0.93 0.98 1dsqA9 ILE 40 HD13 0.02 0.02 -0.03 -0.04 0.88 0.85 1dsqA9 LYS 41 H 0.02 0.27 0.31 -0.55 8.42 8.46 1dsqA9 LYS 41 HA 0.03 0.03 0.42 -0.75 4.32 4.04 1dsqA9 LYS 41 HB2 0.06 0.19 -0.02 -0.04 1.87 2.05 1dsqA9 LYS 41 HB3 0.14 -0.20 0.16 -0.04 1.79 1.84 1dsqA9 LYS 41 HG2 -0.00 0.11 0.13 -0.04 1.46 1.66 1dsqA9 LYS 41 HG3 0.01 -0.20 0.24 -0.04 1.46 1.46 1dsqA9 LYS 41 HD2 -0.01 0.07 -0.09 -0.04 1.69 1.63 1dsqA9 LYS 41 HD3 -0.04 0.11 -0.02 -0.04 1.68 1.68 1dsqA9 LYS 41 HE2 -0.04 -0.07 0.06 -0.04 2.99 2.89 1dsqA9 LYS 41 HE3 -0.05 0.06 0.01 -0.04 2.99 2.98 1dsqA9 ARG 42 H 0.01 0.08 -0.10 -0.55 8.46 7.90 1dsqA9 ARG 42 HA 0.02 0.14 0.28 -0.75 4.34 4.02 1dsqA9 ARG 42 HB2 0.00 0.08 0.03 -0.04 1.90 1.97 1dsqA9 ARG 42 HB3 -0.00 -0.01 0.08 -0.04 1.80 1.82 1dsqA9 ARG 42 HG2 0.01 -0.24 -0.06 -0.04 1.67 1.34 1dsqA9 ARG 42 HG3 0.02 0.10 -0.38 -0.04 1.67 1.36 1dsqA9 ARG 42 HD2 0.00 0.06 -0.06 -0.04 3.22 3.18 1dsqA9 ARG 42 HD3 -0.01 0.02 -0.01 -0.04 3.22 3.19 1dsqA9 ASP 43 H 0.04 -0.07 -0.63 -0.55 8.40 7.20 1dsqA9 ASP 43 HA 0.04 0.12 0.46 -0.75 4.63 4.51 1dsqA9 ASP 43 HB2 0.13 0.03 0.07 -0.04 2.71 2.90 1dsqA9 ASP 43 HB3 0.08 0.07 0.10 -0.04 2.70 2.91 1dsqA9 CYS 44 H 0.10 0.38 -0.26 -0.55 8.50 8.17 1dsqA9 CYS 44 HA 0.17 0.08 0.47 -0.75 4.58 4.55 1dsqA9 CYS 44 HB2 0.21 -0.06 -0.04 -0.04 2.97 3.05 1dsqA9 CYS 44 HB3 0.11 0.03 0.26 -0.04 2.97 3.32 1dsqA9 LYS 45 H 0.05 0.51 0.02 -0.55 8.42 8.44 1dsqA9 LYS 45 HA 0.03 0.12 0.60 -0.75 4.32 4.32 1dsqA9 LYS 45 HB2 0.02 0.09 0.02 -0.04 1.87 1.97 1dsqA9 LYS 45 HB3 0.02 0.01 0.19 -0.04 1.79 1.97 1dsqA9 LYS 45 HG2 0.01 0.00 -0.06 -0.04 1.46 1.38 1dsqA9 LYS 45 HG3 0.01 -0.01 0.02 -0.04 1.46 1.45 1dsqA9 LYS 45 HD2 0.01 -0.01 0.14 -0.04 1.69 1.79 1dsqA9 LYS 45 HD3 0.01 -0.02 0.02 -0.04 1.68 1.65 1dsqA9 LYS 45 HE2 0.01 -0.01 0.03 -0.04 2.99 2.98 1dsqA9 LYS 45 HE3 0.01 0.03 0.07 -0.04 2.99 3.06 1dsqA9 GLU 46 H 0.04 0.32 -0.16 -0.55 8.60 8.26 1dsqA9 GLU 46 HA 0.02 0.07 0.33 -0.75 4.29 3.96 1dsqA9 GLU 46 HB2 0.01 -0.02 -0.03 -0.04 2.09 2.01 1dsqA9 GLU 46 HB3 0.01 0.24 0.18 -0.04 1.99 2.37 1dsqA9 GLU 46 HG2 0.03 -0.24 -0.39 -0.04 2.34 1.70 1dsqA9 GLU 46 HG3 0.00 0.04 -0.21 -0.04 2.34 2.14 1dsqA9 GLU 47 H 0.05 0.13 -0.12 -0.55 8.60 8.11 1dsqA9 GLU 47 HA 0.06 -0.02 0.14 -0.75 4.29 3.71 1dsqA9 GLU 47 HB2 0.03 0.26 -0.02 -0.04 2.09 2.32 1dsqA9 GLU 47 HB3 0.03 0.03 0.05 -0.04 1.99 2.07 1dsqA9 GLU 47 HG2 0.05 -0.01 0.01 -0.04 2.34 2.34 1dsqA9 GLU 47 HG3 0.03 -0.04 -0.23 -0.04 2.34 2.06