============================================================================= 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 7.592 -4.517 -11.938 -99.200 -91.000 HIS 13 0.900 2.625 5.315 -13.263 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dsqA17 LYS 27 H -0.01 0.03 0.05 -0.55 8.42 7.94 1dsqA17 LYS 27 HA -0.01 -0.10 0.21 -0.75 4.32 3.66 1dsqA17 LYS 27 HB2 -0.01 -0.03 0.03 -0.04 1.87 1.83 1dsqA17 LYS 27 HB3 -0.01 0.05 -0.09 -0.04 1.79 1.70 1dsqA17 LYS 27 HG2 -0.01 -0.01 0.05 -0.04 1.46 1.44 1dsqA17 LYS 27 HG3 -0.01 -0.01 0.02 -0.04 1.46 1.42 1dsqA17 LYS 27 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.64 1dsqA17 LYS 27 HD3 -0.01 0.01 -0.01 -0.04 1.68 1.63 1dsqA17 LYS 27 HE2 -0.03 0.09 0.03 -0.04 2.99 3.04 1dsqA17 LYS 27 HE3 -0.02 -0.05 0.06 -0.04 2.99 2.94 1dsqA17 GLY 28 H -0.02 0.07 0.07 -0.55 8.43 8.00 1dsqA17 GLY 28 HA2 -0.01 0.21 0.67 -0.51 4.01 4.37 1dsqA17 GLY 28 HA3 -0.02 -0.00 0.27 -0.51 4.01 3.75 1dsqA17 PRO 29 HA -0.04 0.11 0.50 -0.51 4.44 4.51 1dsqA17 PRO 29 HB2 -0.02 -0.13 -0.43 -0.04 2.28 1.66 1dsqA17 PRO 29 HB3 0.00 0.09 -0.03 -0.04 2.02 2.03 1dsqA17 PRO 29 HG2 0.02 -0.03 -0.45 -0.04 2.03 1.52 1dsqA17 PRO 29 HG3 0.01 0.14 -0.05 -0.04 2.03 2.09 1dsqA17 PRO 29 HD2 -0.01 0.00 0.19 -0.04 3.68 3.82 1dsqA17 PRO 29 HD3 -0.00 0.26 0.19 -0.04 3.65 4.06 1dsqA17 VAL 30 H -0.10 0.14 0.18 -0.55 8.24 7.91 1dsqA17 VAL 30 HA -0.21 0.27 0.93 -0.75 4.13 4.36 1dsqA17 VAL 30 HB -0.19 0.05 0.03 -0.04 2.12 1.97 1dsqA17 VAL 30 HG13 -0.34 -0.03 0.06 -0.04 0.97 0.62 1dsqA17 VAL 30 HG23 -0.39 0.03 -0.09 -0.04 0.95 0.46 1dsqA17 CYS 31 H -0.31 0.81 0.31 -0.55 8.50 8.77 1dsqA17 CYS 31 HA -0.15 -0.09 0.74 -0.75 4.58 4.33 1dsqA17 CYS 31 HB2 -0.99 0.28 -0.16 -0.04 2.97 2.06 1dsqA17 CYS 31 HB3 -0.28 -0.30 0.21 -0.04 2.97 2.57 1dsqA17 PHE 32 H 0.12 0.01 0.26 -0.55 8.34 8.18 1dsqA17 PHE 32 HA -0.02 0.23 0.57 -0.75 4.62 4.64 1dsqA17 PHE 32 HB2 -0.01 -0.15 0.21 -0.04 3.15 3.15 1dsqA17 PHE 32 HB3 -0.01 0.09 0.19 -0.04 3.06 3.29 1dsqA17 PHE 32 HD2 -0.01 -0.02 0.08 -0.04 7.28 7.28 1dsqA17 PHE 32 HE2 -0.01 0.02 0.01 -0.04 7.38 7.36 1dsqA17 PHE 32 HZ -0.01 0.02 0.00 -0.04 7.32 7.29 1dsqA17 SER 33 H 0.05 -0.21 -0.57 -0.55 8.46 7.18 1dsqA17 SER 33 HA 0.08 0.31 0.95 -0.75 4.49 5.08 1dsqA17 SER 33 HB2 0.09 -0.14 0.06 -0.04 3.95 3.93 1dsqA17 SER 33 HB3 0.08 0.06 -0.08 -0.04 3.93 3.94 1dsqA17 CYS 34 H 0.03 -0.22 0.03 -0.55 8.50 7.80 1dsqA17 CYS 34 HA 0.03 0.30 0.89 -0.75 4.58 5.05 1dsqA17 CYS 34 HB2 0.04 0.08 0.01 -0.04 2.97 3.05 1dsqA17 CYS 34 HB3 0.07 0.05 -0.04 -0.04 2.97 3.01 1dsqA17 GLY 35 H -0.05 -0.06 0.17 -0.55 8.43 7.94 1dsqA17 GLY 35 HA2 -0.12 0.17 0.40 -0.51 4.01 3.95 1dsqA17 GLY 35 HA3 -0.05 0.14 0.66 -0.51 4.01 4.26 1dsqA17 LYS 36 H -0.12 -0.15 0.11 -0.55 8.42 7.70 1dsqA17 LYS 36 HA -0.06 0.27 0.84 -0.75 4.32 4.61 1dsqA17 LYS 36 HB2 0.01 0.00 -0.07 -0.04 1.87 1.78 1dsqA17 LYS 36 HB3 0.01 0.00 -0.01 -0.04 1.79 1.75 1dsqA17 LYS 36 HG2 0.03 0.11 0.13 -0.04 1.46 1.69 1dsqA17 LYS 36 HG3 -0.01 0.04 0.15 -0.04 1.46 1.60 1dsqA17 LYS 36 HD2 0.02 0.02 -0.04 -0.04 1.69 1.64 1dsqA17 LYS 36 HD3 0.06 0.00 -0.01 -0.04 1.68 1.69 1dsqA17 LYS 36 HE2 0.02 0.00 0.00 -0.04 2.99 2.97 1dsqA17 LYS 36 HE3 0.01 0.01 0.03 -0.04 2.99 3.01 1dsqA17 THR 37 H -0.05 0.23 0.20 -0.55 8.28 8.11 1dsqA17 THR 37 HA -0.15 0.31 1.06 -0.75 4.39 4.86 1dsqA17 THR 37 HB -0.06 -0.01 -0.02 -0.04 4.32 4.19 1dsqA17 THR 37 HG23 -0.07 0.02 -0.17 -0.04 1.22 0.96 1dsqA17 GLY 38 H -0.07 0.55 0.27 -0.55 8.43 8.64 1dsqA17 GLY 38 HA2 0.02 -0.01 0.35 -0.51 4.01 3.86 1dsqA17 GLY 38 HA3 0.08 0.19 0.88 -0.51 4.01 4.65 1dsqA17 HIS 39 H -0.15 0.46 0.05 -0.55 8.41 8.23 1dsqA17 HIS 39 HA -0.00 0.05 0.34 -0.75 4.63 4.26 1dsqA17 HIS 39 HB2 0.00 -0.01 -0.05 -0.04 3.26 3.17 1dsqA17 HIS 39 HB3 -0.00 0.31 -0.11 -0.04 3.20 3.36 1dsqA17 HIS 39 HD2 0.01 0.11 -0.39 -0.04 6.97 6.64 1dsqA17 HIS 39 HE1 -0.01 0.02 -0.17 -0.04 7.75 7.55 1dsqA17 ILE 40 H 0.09 0.16 0.05 -0.55 8.25 8.01 1dsqA17 ILE 40 HA -0.04 0.52 0.61 -0.75 4.18 4.51 1dsqA17 ILE 40 HB 0.06 -0.02 0.07 -0.04 1.89 1.97 1dsqA17 ILE 40 HG12 0.04 0.07 0.03 -0.04 1.49 1.59 1dsqA17 ILE 40 HG13 -0.01 -0.04 -0.25 -0.04 1.21 0.86 1dsqA17 ILE 40 HG23 0.10 -0.03 0.13 -0.04 0.93 1.09 1dsqA17 ILE 40 HD13 0.03 0.02 -0.02 -0.04 0.88 0.87 1dsqA17 LYS 41 H 0.12 0.26 0.32 -0.55 8.42 8.56 1dsqA17 LYS 41 HA 0.11 0.02 0.42 -0.75 4.32 4.12 1dsqA17 LYS 41 HB2 0.19 -0.18 0.07 -0.04 1.87 1.91 1dsqA17 LYS 41 HB3 0.19 0.05 0.23 -0.04 1.79 2.22 1dsqA17 LYS 41 HG2 0.08 0.07 -0.21 -0.04 1.46 1.35 1dsqA17 LYS 41 HG3 0.09 0.13 -0.14 -0.04 1.46 1.50 1dsqA17 LYS 41 HD2 0.07 -0.20 -0.02 -0.04 1.69 1.50 1dsqA17 LYS 41 HD3 0.04 0.07 -0.18 -0.04 1.68 1.57 1dsqA17 LYS 41 HE2 -0.00 0.05 -0.02 -0.04 2.99 2.97 1dsqA17 LYS 41 HE3 0.01 0.07 -0.02 -0.04 2.99 3.01 1dsqA17 ARG 42 H 0.08 0.07 -0.08 -0.55 8.46 7.98 1dsqA17 ARG 42 HA 0.05 0.14 0.33 -0.75 4.34 4.10 1dsqA17 ARG 42 HB2 0.05 -0.09 0.04 -0.04 1.90 1.87 1dsqA17 ARG 42 HB3 0.03 0.08 -0.06 -0.04 1.80 1.81 1dsqA17 ARG 42 HG2 0.02 0.06 0.03 -0.04 1.67 1.74 1dsqA17 ARG 42 HG3 0.03 -0.01 0.03 -0.04 1.67 1.68 1dsqA17 ARG 42 HD2 0.01 0.03 0.02 -0.04 3.22 3.25 1dsqA17 ARG 42 HD3 0.04 -0.09 0.05 -0.04 3.22 3.18 1dsqA17 ASP 43 H 0.08 -0.07 -0.64 -0.55 8.40 7.22 1dsqA17 ASP 43 HA 0.05 0.12 0.45 -0.75 4.63 4.49 1dsqA17 ASP 43 HB2 0.15 0.02 0.05 -0.04 2.71 2.89 1dsqA17 ASP 43 HB3 0.07 0.06 0.10 -0.04 2.70 2.90 1dsqA17 CYS 44 H 0.13 0.31 -0.33 -0.55 8.50 8.07 1dsqA17 CYS 44 HA 0.00 0.02 0.48 -0.75 4.58 4.33 1dsqA17 CYS 44 HB2 0.30 -0.10 -0.02 -0.04 2.97 3.11 1dsqA17 CYS 44 HB3 0.11 0.04 0.18 -0.04 2.97 3.26 1dsqA17 LYS 45 H -0.03 0.23 0.12 -0.55 8.42 8.18 1dsqA17 LYS 45 HA 0.01 0.14 0.80 -0.75 4.32 4.52 1dsqA17 LYS 45 HB2 -0.02 0.07 0.15 -0.04 1.87 2.04 1dsqA17 LYS 45 HB3 -0.01 -0.04 0.11 -0.04 1.79 1.80 1dsqA17 LYS 45 HG2 0.01 0.09 -0.09 -0.04 1.46 1.42 1dsqA17 LYS 45 HG3 0.00 0.05 -0.03 -0.04 1.46 1.44 1dsqA17 LYS 45 HD2 -0.00 -0.08 -0.02 -0.04 1.69 1.55 1dsqA17 LYS 45 HD3 0.00 -0.00 -0.01 -0.04 1.68 1.64 1dsqA17 LYS 45 HE2 -0.00 0.01 0.00 -0.04 2.99 2.96 1dsqA17 LYS 45 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.93 1dsqA17 GLU 46 H 0.01 0.31 -0.02 -0.55 8.60 8.36 1dsqA17 GLU 46 HA 0.00 0.13 0.45 -0.75 4.29 4.12 1dsqA17 GLU 46 HB2 0.01 0.04 0.02 -0.04 2.09 2.12 1dsqA17 GLU 46 HB3 0.02 -0.02 -0.01 -0.04 1.99 1.94 1dsqA17 GLU 46 HG2 0.01 -0.08 0.01 -0.04 2.34 2.24 1dsqA17 GLU 46 HG3 0.02 0.02 -0.06 -0.04 2.34 2.28 1dsqA17 GLU 47 H 0.01 0.02 -0.26 -0.55 8.60 7.82 1dsqA17 GLU 47 HA 0.00 0.11 0.16 -0.75 4.29 3.81 1dsqA17 GLU 47 HB2 0.00 0.01 -0.00 -0.04 2.09 2.06 1dsqA17 GLU 47 HB3 0.00 0.03 0.03 -0.04 1.99 2.01 1dsqA17 GLU 47 HG2 0.01 0.03 -0.02 -0.04 2.34 2.32 1dsqA17 GLU 47 HG3 0.01 -0.05 0.02 -0.04 2.34 2.27