============================================================================= 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 -0.028 -15.712 0.749 -99.200 -91.000 HIS 13 0.900 -5.692 -5.392 2.113 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dsqA8 LYS 27 H 0.03 0.12 -0.05 -0.55 8.42 7.96 1dsqA8 LYS 27 HA 0.02 -0.07 0.06 -0.75 4.32 3.58 1dsqA8 LYS 27 HB2 0.02 -0.00 0.07 -0.04 1.87 1.91 1dsqA8 LYS 27 HB3 0.01 0.00 0.12 -0.04 1.79 1.88 1dsqA8 LYS 27 HG2 0.01 0.00 0.01 -0.04 1.46 1.45 1dsqA8 LYS 27 HG3 0.02 -0.01 -0.01 -0.04 1.46 1.41 1dsqA8 LYS 27 HD2 0.02 0.02 -0.01 -0.04 1.69 1.68 1dsqA8 LYS 27 HD3 0.02 -0.01 0.01 -0.04 1.68 1.67 1dsqA8 LYS 27 HE2 0.01 -0.00 0.02 -0.04 2.99 2.97 1dsqA8 LYS 27 HE3 0.01 -0.00 0.01 -0.04 2.99 2.97 1dsqA8 GLY 28 H 0.02 0.05 -0.03 -0.55 8.43 7.93 1dsqA8 GLY 28 HA2 0.01 0.10 0.39 -0.51 4.01 4.00 1dsqA8 GLY 28 HA3 0.01 0.08 0.35 -0.51 4.01 3.94 1dsqA8 PRO 29 HA -0.00 0.14 0.55 -0.51 4.44 4.62 1dsqA8 PRO 29 HB2 0.00 -0.09 -0.41 -0.04 2.28 1.74 1dsqA8 PRO 29 HB3 0.01 0.10 -0.03 -0.04 2.02 2.06 1dsqA8 PRO 29 HG2 0.05 -0.01 -0.46 -0.04 2.03 1.57 1dsqA8 PRO 29 HG3 0.03 0.15 -0.09 -0.04 2.03 2.08 1dsqA8 PRO 29 HD2 0.03 -0.09 0.15 -0.04 3.68 3.73 1dsqA8 PRO 29 HD3 0.02 0.24 0.04 -0.04 3.65 3.91 1dsqA8 VAL 30 H -0.01 0.14 0.21 -0.55 8.24 8.03 1dsqA8 VAL 30 HA -0.05 0.27 0.98 -0.75 4.13 4.58 1dsqA8 VAL 30 HB 0.02 0.06 0.04 -0.04 2.12 2.19 1dsqA8 VAL 30 HG13 0.07 -0.03 0.07 -0.04 0.97 1.05 1dsqA8 VAL 30 HG23 0.04 0.03 -0.08 -0.04 0.95 0.90 1dsqA8 CYS 31 H -0.15 0.80 0.31 -0.55 8.50 8.91 1dsqA8 CYS 31 HA -0.13 -0.09 0.76 -0.75 4.58 4.36 1dsqA8 CYS 31 HB2 -1.16 0.26 -0.15 -0.04 2.97 1.88 1dsqA8 CYS 31 HB3 -0.26 -0.30 0.23 -0.04 2.97 2.60 1dsqA8 PHE 32 H 0.15 0.00 0.27 -0.55 8.34 8.22 1dsqA8 PHE 32 HA -0.03 0.23 0.55 -0.75 4.62 4.60 1dsqA8 PHE 32 HB2 -0.03 -0.09 0.21 -0.04 3.15 3.19 1dsqA8 PHE 32 HB3 -0.02 0.05 0.11 -0.04 3.06 3.16 1dsqA8 PHE 32 HD2 -0.02 -0.01 0.01 -0.04 7.28 7.21 1dsqA8 PHE 32 HE2 -0.01 0.02 0.01 -0.04 7.38 7.36 1dsqA8 PHE 32 HZ -0.01 0.02 0.01 -0.04 7.32 7.30 1dsqA8 SER 33 H 0.03 -0.22 -0.58 -0.55 8.46 7.13 1dsqA8 SER 33 HA 0.03 0.31 0.93 -0.75 4.49 5.00 1dsqA8 SER 33 HB2 0.07 -0.01 0.01 -0.04 3.95 3.98 1dsqA8 SER 33 HB3 0.07 -0.10 0.04 -0.04 3.93 3.89 1dsqA8 CYS 34 H 0.01 -0.21 0.03 -0.55 8.50 7.78 1dsqA8 CYS 34 HA 0.00 0.31 0.88 -0.75 4.58 5.02 1dsqA8 CYS 34 HB2 0.04 0.09 0.01 -0.04 2.97 3.07 1dsqA8 CYS 34 HB3 0.06 0.03 -0.02 -0.04 2.97 3.00 1dsqA8 GLY 35 H -0.05 -0.07 0.19 -0.55 8.43 7.96 1dsqA8 GLY 35 HA2 -0.08 0.16 0.40 -0.51 4.01 3.98 1dsqA8 GLY 35 HA3 -0.06 0.16 0.72 -0.51 4.01 4.31 1dsqA8 LYS 36 H -0.05 -0.17 0.14 -0.55 8.42 7.78 1dsqA8 LYS 36 HA 0.00 0.28 0.83 -0.75 4.32 4.68 1dsqA8 LYS 36 HB2 0.14 -0.10 0.02 -0.04 1.87 1.89 1dsqA8 LYS 36 HB3 0.11 0.04 0.13 -0.04 1.79 2.04 1dsqA8 LYS 36 HG2 0.03 0.08 -0.03 -0.04 1.46 1.50 1dsqA8 LYS 36 HG3 0.04 0.00 -0.25 -0.04 1.46 1.21 1dsqA8 LYS 36 HD2 0.05 0.02 -0.05 -0.04 1.69 1.67 1dsqA8 LYS 36 HD3 0.10 -0.03 -0.03 -0.04 1.68 1.69 1dsqA8 LYS 36 HE2 0.05 0.02 0.02 -0.04 2.99 3.04 1dsqA8 LYS 36 HE3 0.03 0.02 0.01 -0.04 2.99 3.01 1dsqA8 THR 37 H 0.04 0.24 0.20 -0.55 8.28 8.22 1dsqA8 THR 37 HA -0.03 0.30 1.09 -0.75 4.39 5.00 1dsqA8 THR 37 HB 0.01 -0.04 -0.02 -0.04 4.32 4.23 1dsqA8 THR 37 HG23 0.00 0.04 -0.19 -0.04 1.22 1.03 1dsqA8 GLY 38 H 0.02 0.62 0.31 -0.55 8.43 8.84 1dsqA8 GLY 38 HA2 0.06 -0.06 0.35 -0.51 4.01 3.86 1dsqA8 GLY 38 HA3 0.12 0.22 0.90 -0.51 4.01 4.74 1dsqA8 HIS 39 H -0.02 0.43 0.04 -0.55 8.41 8.31 1dsqA8 HIS 39 HA 0.01 0.05 0.33 -0.75 4.63 4.27 1dsqA8 HIS 39 HB2 0.01 0.00 -0.05 -0.04 3.26 3.19 1dsqA8 HIS 39 HB3 0.01 0.32 -0.12 -0.04 3.20 3.37 1dsqA8 HIS 39 HD2 0.02 0.08 -0.33 -0.04 6.97 6.70 1dsqA8 HIS 39 HE1 0.01 0.01 -0.17 -0.04 7.75 7.56 1dsqA8 ILE 40 H 0.07 0.17 0.06 -0.55 8.25 7.99 1dsqA8 ILE 40 HA -0.06 0.52 0.68 -0.75 4.18 4.56 1dsqA8 ILE 40 HB 0.01 -0.01 0.08 -0.04 1.89 1.93 1dsqA8 ILE 40 HG12 -0.02 0.08 0.04 -0.04 1.49 1.56 1dsqA8 ILE 40 HG13 -0.02 -0.03 -0.25 -0.04 1.21 0.87 1dsqA8 ILE 40 HG23 -0.01 -0.05 0.14 -0.04 0.93 0.97 1dsqA8 ILE 40 HD13 0.01 0.02 -0.03 -0.04 0.88 0.84 1dsqA8 LYS 41 H 0.03 0.24 0.32 -0.55 8.42 8.45 1dsqA8 LYS 41 HA 0.06 0.01 0.42 -0.75 4.32 4.05 1dsqA8 LYS 41 HB2 0.09 0.21 -0.04 -0.04 1.87 2.09 1dsqA8 LYS 41 HB3 0.16 -0.22 0.12 -0.04 1.79 1.80 1dsqA8 LYS 41 HG2 0.04 0.11 0.14 -0.04 1.46 1.70 1dsqA8 LYS 41 HG3 0.01 -0.20 0.24 -0.04 1.46 1.48 1dsqA8 LYS 41 HD2 0.03 0.10 -0.10 -0.04 1.69 1.68 1dsqA8 LYS 41 HD3 0.04 0.11 -0.01 -0.04 1.68 1.77 1dsqA8 LYS 41 HE2 -0.08 0.07 0.04 -0.04 2.99 2.98 1dsqA8 LYS 41 HE3 -0.04 -0.10 0.07 -0.04 2.99 2.88 1dsqA8 ARG 42 H 0.02 0.06 -0.09 -0.55 8.46 7.90 1dsqA8 ARG 42 HA 0.03 0.15 0.34 -0.75 4.34 4.11 1dsqA8 ARG 42 HB2 0.00 -0.06 0.10 -0.04 1.90 1.90 1dsqA8 ARG 42 HB3 0.01 0.01 -0.08 -0.04 1.80 1.70 1dsqA8 ARG 42 HG2 0.01 0.07 0.08 -0.04 1.67 1.79 1dsqA8 ARG 42 HG3 0.00 0.00 0.03 -0.04 1.67 1.66 1dsqA8 ARG 42 HD2 0.00 0.02 -0.01 -0.04 3.22 3.19 1dsqA8 ARG 42 HD3 0.00 -0.03 -0.03 -0.04 3.22 3.11 1dsqA8 ASP 43 H 0.05 -0.09 -0.57 -0.55 8.40 7.25 1dsqA8 ASP 43 HA 0.04 0.13 0.44 -0.75 4.63 4.49 1dsqA8 ASP 43 HB2 0.14 -0.02 0.04 -0.04 2.71 2.84 1dsqA8 ASP 43 HB3 0.07 0.07 0.10 -0.04 2.70 2.91 1dsqA8 CYS 44 H 0.11 0.32 -0.37 -0.55 8.50 8.01 1dsqA8 CYS 44 HA 0.13 -0.02 0.55 -0.75 4.58 4.49 1dsqA8 CYS 44 HB2 0.27 -0.08 -0.04 -0.04 2.97 3.07 1dsqA8 CYS 44 HB3 0.12 0.08 0.17 -0.04 2.97 3.31 1dsqA8 LYS 45 H 0.02 0.13 0.03 -0.55 8.42 8.05 1dsqA8 LYS 45 HA 0.02 0.08 0.49 -0.75 4.32 4.16 1dsqA8 LYS 45 HB2 0.02 0.04 -0.08 -0.04 1.87 1.80 1dsqA8 LYS 45 HB3 0.01 -0.03 0.13 -0.04 1.79 1.86 1dsqA8 LYS 45 HG2 0.03 0.01 0.20 -0.04 1.46 1.65 1dsqA8 LYS 45 HG3 0.03 0.18 -0.50 -0.04 1.46 1.13 1dsqA8 LYS 45 HD2 0.02 -0.04 -0.02 -0.04 1.69 1.61 1dsqA8 LYS 45 HD3 0.01 -0.06 0.01 -0.04 1.68 1.60 1dsqA8 LYS 45 HE2 0.02 0.01 0.02 -0.04 2.99 3.00 1dsqA8 LYS 45 HE3 0.02 0.09 0.03 -0.04 2.99 3.09 1dsqA8 GLU 46 H 0.01 -0.04 0.02 -0.55 8.60 8.05 1dsqA8 GLU 46 HA -0.00 0.13 0.39 -0.75 4.29 4.06 1dsqA8 GLU 46 HB2 -0.02 0.02 0.03 -0.04 2.09 2.08 1dsqA8 GLU 46 HB3 -0.01 0.27 0.18 -0.04 1.99 2.38 1dsqA8 GLU 46 HG2 -0.03 -0.18 -0.34 -0.04 2.34 1.74 1dsqA8 GLU 46 HG3 -0.05 -0.07 -0.08 -0.04 2.34 2.11 1dsqA8 GLU 47 H -0.01 0.02 0.02 -0.55 8.60 8.09 1dsqA8 GLU 47 HA -0.01 0.20 0.29 -0.75 4.29 4.02 1dsqA8 GLU 47 HB2 0.02 -0.07 0.05 -0.04 2.09 2.04 1dsqA8 GLU 47 HB3 0.02 0.06 0.03 -0.04 1.99 2.06 1dsqA8 GLU 47 HG2 -0.04 0.04 -0.07 -0.04 2.34 2.23 1dsqA8 GLU 47 HG3 -0.08 -0.01 -0.03 -0.04 2.34 2.18