============================================================================= 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 -2.319 -6.227 -14.111 -99.200 -91.000 HIS 13 0.900 -6.767 3.693 -9.636 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dsqA16 LYS 27 H 0.01 0.05 0.03 -0.55 8.42 7.94 1dsqA16 LYS 27 HA 0.00 -0.10 0.18 -0.75 4.32 3.66 1dsqA16 LYS 27 HB2 0.00 0.00 -0.06 -0.04 1.87 1.77 1dsqA16 LYS 27 HB3 0.00 -0.01 0.02 -0.04 1.79 1.76 1dsqA16 LYS 27 HG2 0.01 -0.03 0.01 -0.04 1.46 1.40 1dsqA16 LYS 27 HG3 0.00 0.01 -0.16 -0.04 1.46 1.27 1dsqA16 LYS 27 HD2 0.01 0.01 -0.01 -0.04 1.69 1.65 1dsqA16 LYS 27 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.62 1dsqA16 LYS 27 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.91 1dsqA16 LYS 27 HE3 0.00 0.01 -0.03 -0.04 2.99 2.94 1dsqA16 GLY 28 H -0.00 0.08 0.03 -0.55 8.43 7.99 1dsqA16 GLY 28 HA2 0.00 0.05 0.32 -0.51 4.01 3.87 1dsqA16 GLY 28 HA3 -0.01 0.00 0.32 -0.51 4.01 3.81 1dsqA16 PRO 29 HA -0.01 0.08 0.55 -0.51 4.44 4.56 1dsqA16 PRO 29 HB2 -0.00 -0.18 -0.42 -0.04 2.28 1.63 1dsqA16 PRO 29 HB3 0.01 0.08 0.01 -0.04 2.02 2.08 1dsqA16 PRO 29 HG2 0.04 -0.09 -0.43 -0.04 2.03 1.51 1dsqA16 PRO 29 HG3 0.03 0.11 -0.06 -0.04 2.03 2.07 1dsqA16 PRO 29 HD2 0.01 -0.07 0.16 -0.04 3.68 3.75 1dsqA16 PRO 29 HD3 0.01 0.25 -0.07 -0.04 3.65 3.81 1dsqA16 VAL 30 H -0.04 0.13 0.20 -0.55 8.24 7.99 1dsqA16 VAL 30 HA -0.13 0.26 0.95 -0.75 4.13 4.46 1dsqA16 VAL 30 HB -0.08 0.05 0.04 -0.04 2.12 2.08 1dsqA16 VAL 30 HG13 -0.06 -0.03 0.07 -0.04 0.97 0.90 1dsqA16 VAL 30 HG23 -0.19 0.02 -0.12 -0.04 0.95 0.62 1dsqA16 CYS 31 H -0.24 0.80 0.31 -0.55 8.50 8.82 1dsqA16 CYS 31 HA -0.14 -0.06 0.72 -0.75 4.58 4.34 1dsqA16 CYS 31 HB2 -1.15 0.27 -0.16 -0.04 2.97 1.89 1dsqA16 CYS 31 HB3 -0.27 -0.30 0.22 -0.04 2.97 2.57 1dsqA16 PHE 32 H 0.14 0.04 0.25 -0.55 8.34 8.22 1dsqA16 PHE 32 HA -0.03 0.22 0.56 -0.75 4.62 4.62 1dsqA16 PHE 32 HB2 -0.02 -0.10 0.21 -0.04 3.15 3.19 1dsqA16 PHE 32 HB3 -0.01 0.05 0.12 -0.04 3.06 3.18 1dsqA16 PHE 32 HD2 -0.02 -0.00 0.09 -0.04 7.28 7.31 1dsqA16 PHE 32 HE2 -0.01 0.02 0.02 -0.04 7.38 7.36 1dsqA16 PHE 32 HZ -0.01 0.02 0.01 -0.04 7.32 7.30 1dsqA16 SER 33 H 0.06 -0.21 -0.58 -0.55 8.46 7.18 1dsqA16 SER 33 HA 0.09 0.31 0.95 -0.75 4.49 5.09 1dsqA16 SER 33 HB2 0.09 -0.12 0.07 -0.04 3.95 3.95 1dsqA16 SER 33 HB3 0.08 0.04 -0.07 -0.04 3.93 3.93 1dsqA16 CYS 34 H 0.03 -0.20 0.04 -0.55 8.50 7.82 1dsqA16 CYS 34 HA 0.03 0.29 0.88 -0.75 4.58 5.04 1dsqA16 CYS 34 HB2 0.05 0.08 0.01 -0.04 2.97 3.07 1dsqA16 CYS 34 HB3 0.07 0.03 -0.03 -0.04 2.97 3.01 1dsqA16 GLY 35 H -0.05 -0.05 0.17 -0.55 8.43 7.96 1dsqA16 GLY 35 HA2 -0.13 0.17 0.40 -0.51 4.01 3.94 1dsqA16 GLY 35 HA3 -0.07 0.14 0.67 -0.51 4.01 4.25 1dsqA16 LYS 36 H -0.08 -0.16 0.11 -0.55 8.42 7.74 1dsqA16 LYS 36 HA -0.03 0.27 0.83 -0.75 4.32 4.63 1dsqA16 LYS 36 HB2 0.06 -0.05 -0.04 -0.04 1.87 1.79 1dsqA16 LYS 36 HB3 0.12 0.05 -0.00 -0.04 1.79 1.91 1dsqA16 LYS 36 HG2 0.01 0.03 0.13 -0.04 1.46 1.60 1dsqA16 LYS 36 HG3 0.03 0.03 -0.02 -0.04 1.46 1.47 1dsqA16 LYS 36 HD2 0.12 -0.01 0.01 -0.04 1.69 1.76 1dsqA16 LYS 36 HD3 0.06 0.08 0.13 -0.04 1.68 1.91 1dsqA16 LYS 36 HE2 0.03 -0.00 0.01 -0.04 2.99 2.98 1dsqA16 LYS 36 HE3 0.03 0.01 0.01 -0.04 2.99 3.00 1dsqA16 THR 37 H 0.00 0.23 0.20 -0.55 8.28 8.16 1dsqA16 THR 37 HA -0.09 0.31 1.07 -0.75 4.39 4.92 1dsqA16 THR 37 HB -0.03 0.01 -0.02 -0.04 4.32 4.24 1dsqA16 THR 37 HG23 -0.04 0.01 -0.17 -0.04 1.22 0.98 1dsqA16 GLY 38 H -0.02 0.64 0.29 -0.55 8.43 8.80 1dsqA16 GLY 38 HA2 0.05 -0.02 0.34 -0.51 4.01 3.87 1dsqA16 GLY 38 HA3 0.10 0.18 0.89 -0.51 4.01 4.67 1dsqA16 HIS 39 H -0.08 0.47 0.07 -0.55 8.41 8.33 1dsqA16 HIS 39 HA 0.01 0.06 0.34 -0.75 4.63 4.29 1dsqA16 HIS 39 HB2 0.01 -0.01 -0.05 -0.04 3.26 3.18 1dsqA16 HIS 39 HB3 0.01 0.31 -0.11 -0.04 3.20 3.36 1dsqA16 HIS 39 HD2 0.02 0.09 -0.34 -0.04 6.97 6.70 1dsqA16 HIS 39 HE1 0.00 0.00 -0.17 -0.04 7.75 7.53 1dsqA16 ILE 40 H 0.08 0.16 0.06 -0.55 8.25 8.00 1dsqA16 ILE 40 HA -0.04 0.53 0.65 -0.75 4.18 4.56 1dsqA16 ILE 40 HB 0.04 -0.02 0.08 -0.04 1.89 1.95 1dsqA16 ILE 40 HG12 0.02 0.06 0.04 -0.04 1.49 1.58 1dsqA16 ILE 40 HG13 -0.00 -0.03 -0.22 -0.04 1.21 0.92 1dsqA16 ILE 40 HG23 0.05 -0.03 0.13 -0.04 0.93 1.04 1dsqA16 ILE 40 HD13 0.03 0.02 -0.01 -0.04 0.88 0.88 1dsqA16 LYS 41 H 0.07 0.27 0.32 -0.55 8.42 8.52 1dsqA16 LYS 41 HA 0.08 0.01 0.43 -0.75 4.32 4.08 1dsqA16 LYS 41 HB2 0.16 -0.18 0.10 -0.04 1.87 1.91 1dsqA16 LYS 41 HB3 0.11 0.05 0.23 -0.04 1.79 2.14 1dsqA16 LYS 41 HG2 0.04 0.08 -0.34 -0.04 1.46 1.20 1dsqA16 LYS 41 HG3 0.06 0.04 -0.11 -0.04 1.46 1.41 1dsqA16 LYS 41 HD2 0.02 0.10 -0.08 -0.04 1.69 1.69 1dsqA16 LYS 41 HD3 0.02 -0.02 -0.01 -0.04 1.68 1.62 1dsqA16 LYS 41 HE2 -0.03 -0.06 -0.01 -0.04 2.99 2.85 1dsqA16 LYS 41 HE3 -0.02 0.04 -0.05 -0.04 2.99 2.92 1dsqA16 ARG 42 H 0.05 0.07 -0.07 -0.55 8.46 7.95 1dsqA16 ARG 42 HA 0.03 0.14 0.33 -0.75 4.34 4.09 1dsqA16 ARG 42 HB2 0.02 -0.07 0.09 -0.04 1.90 1.91 1dsqA16 ARG 42 HB3 0.03 0.04 -0.10 -0.04 1.80 1.72 1dsqA16 ARG 42 HG2 0.02 0.07 0.08 -0.04 1.67 1.79 1dsqA16 ARG 42 HG3 0.01 -0.01 0.03 -0.04 1.67 1.66 1dsqA16 ARG 42 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.17 1dsqA16 ARG 42 HD3 0.01 -0.01 -0.06 -0.04 3.22 3.13 1dsqA16 ASP 43 H 0.07 -0.08 -0.66 -0.55 8.40 7.18 1dsqA16 ASP 43 HA 0.05 0.12 0.44 -0.75 4.63 4.48 1dsqA16 ASP 43 HB2 0.15 0.03 0.06 -0.04 2.71 2.91 1dsqA16 ASP 43 HB3 0.08 0.06 0.10 -0.04 2.70 2.90 1dsqA16 CYS 44 H 0.13 0.32 -0.32 -0.55 8.50 8.08 1dsqA16 CYS 44 HA 0.09 0.01 0.52 -0.75 4.58 4.45 1dsqA16 CYS 44 HB2 0.29 -0.08 -0.01 -0.04 2.97 3.13 1dsqA16 CYS 44 HB3 0.12 0.05 0.18 -0.04 2.97 3.28 1dsqA16 LYS 45 H 0.00 0.20 0.03 -0.55 8.42 8.10 1dsqA16 LYS 45 HA 0.02 0.12 0.71 -0.75 4.32 4.42 1dsqA16 LYS 45 HB2 0.02 0.12 -0.21 -0.04 1.87 1.75 1dsqA16 LYS 45 HB3 0.01 0.03 0.07 -0.04 1.79 1.85 1dsqA16 LYS 45 HG2 0.01 -0.01 -0.12 -0.04 1.46 1.29 1dsqA16 LYS 45 HG3 0.01 -0.01 -0.02 -0.04 1.46 1.40 1dsqA16 LYS 45 HD2 0.00 -0.03 -0.00 -0.04 1.69 1.63 1dsqA16 LYS 45 HD3 0.00 0.01 0.03 -0.04 1.68 1.69 1dsqA16 LYS 45 HE2 -0.00 -0.01 0.10 -0.04 2.99 3.03 1dsqA16 LYS 45 HE3 -0.00 0.04 0.01 -0.04 2.99 3.00 1dsqA16 GLU 46 H 0.01 0.07 -0.11 -0.55 8.60 8.03 1dsqA16 GLU 46 HA -0.01 0.21 0.74 -0.75 4.29 4.47 1dsqA16 GLU 46 HB2 -0.01 -0.03 0.02 -0.04 2.09 2.03 1dsqA16 GLU 46 HB3 0.01 -0.10 0.11 -0.04 1.99 1.97 1dsqA16 GLU 46 HG2 0.00 0.15 -0.23 -0.04 2.34 2.22 1dsqA16 GLU 46 HG3 -0.01 0.02 -0.03 -0.04 2.34 2.28 1dsqA16 GLU 47 H 0.01 0.03 -0.01 -0.55 8.60 8.08 1dsqA16 GLU 47 HA 0.01 0.04 0.16 -0.75 4.29 3.75 1dsqA16 GLU 47 HB2 0.01 0.01 0.01 -0.04 2.09 2.08 1dsqA16 GLU 47 HB3 0.01 -0.03 -0.15 -0.04 1.99 1.77 1dsqA16 GLU 47 HG2 0.00 0.19 -0.53 -0.04 2.34 1.96 1dsqA16 GLU 47 HG3 0.00 0.02 0.05 -0.04 2.34 2.37