============================================================================= 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 -2.262 -3.669 -15.353 -99.200 -91.000 HIS 13 0.900 -0.062 7.261 -11.993 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dsqA10 LYS 27 H 0.01 0.12 0.03 -0.55 8.42 8.02 1dsqA10 LYS 27 HA 0.01 -0.03 0.21 -0.75 4.32 3.75 1dsqA10 LYS 27 HB2 0.01 0.01 -0.04 -0.04 1.87 1.82 1dsqA10 LYS 27 HB3 0.01 -0.02 0.05 -0.04 1.79 1.78 1dsqA10 LYS 27 HG2 0.00 -0.08 0.09 -0.04 1.46 1.44 1dsqA10 LYS 27 HG3 0.01 0.19 0.07 -0.04 1.46 1.68 1dsqA10 LYS 27 HD2 0.00 0.01 0.01 -0.04 1.69 1.67 1dsqA10 LYS 27 HD3 0.00 -0.01 0.02 -0.04 1.68 1.65 1dsqA10 LYS 27 HE2 -0.00 -0.03 0.01 -0.04 2.99 2.93 1dsqA10 LYS 27 HE3 0.00 0.06 0.02 -0.04 2.99 3.03 1dsqA10 GLY 28 H 0.01 0.11 0.05 -0.55 8.43 8.06 1dsqA10 GLY 28 HA2 0.01 0.02 0.31 -0.51 4.01 3.85 1dsqA10 GLY 28 HA3 0.02 0.21 0.77 -0.51 4.01 4.50 1dsqA10 PRO 29 HA -0.01 0.10 0.55 -0.51 4.44 4.58 1dsqA10 PRO 29 HB2 -0.00 -0.07 -0.49 -0.04 2.28 1.68 1dsqA10 PRO 29 HB3 0.00 0.06 -0.02 -0.04 2.02 2.02 1dsqA10 PRO 29 HG2 0.05 -0.04 -0.30 -0.04 2.03 1.71 1dsqA10 PRO 29 HG3 0.03 0.12 -0.05 -0.04 2.03 2.09 1dsqA10 PRO 29 HD2 0.03 0.09 0.20 -0.04 3.68 3.96 1dsqA10 PRO 29 HD3 0.02 0.17 0.15 -0.04 3.65 3.95 1dsqA10 VAL 30 H -0.02 0.11 0.21 -0.55 8.24 8.00 1dsqA10 VAL 30 HA -0.03 0.29 1.02 -0.75 4.13 4.67 1dsqA10 VAL 30 HB 0.02 0.06 0.00 -0.04 2.12 2.16 1dsqA10 VAL 30 HG13 0.06 -0.03 0.05 -0.04 0.97 1.00 1dsqA10 VAL 30 HG23 0.06 0.04 -0.11 -0.04 0.95 0.90 1dsqA10 CYS 31 H -0.11 0.83 0.28 -0.55 8.50 8.95 1dsqA10 CYS 31 HA -0.18 -0.00 0.71 -0.75 4.58 4.35 1dsqA10 CYS 31 HB2 -1.33 0.23 -0.15 -0.04 2.97 1.69 1dsqA10 CYS 31 HB3 -0.20 -0.29 0.22 -0.04 2.97 2.66 1dsqA10 PHE 32 H 0.14 0.10 0.21 -0.55 8.34 8.23 1dsqA10 PHE 32 HA -0.04 0.22 0.52 -0.75 4.62 4.56 1dsqA10 PHE 32 HB2 -0.04 -0.09 0.19 -0.04 3.15 3.17 1dsqA10 PHE 32 HB3 -0.02 0.04 0.08 -0.04 3.06 3.12 1dsqA10 PHE 32 HD2 -0.02 -0.01 -0.02 -0.04 7.28 7.18 1dsqA10 PHE 32 HE2 -0.01 0.02 0.01 -0.04 7.38 7.35 1dsqA10 PHE 32 HZ -0.01 0.02 0.01 -0.04 7.32 7.30 1dsqA10 SER 33 H 0.02 -0.20 -0.60 -0.55 8.46 7.14 1dsqA10 SER 33 HA 0.01 0.30 0.90 -0.75 4.49 4.96 1dsqA10 SER 33 HB2 0.05 -0.09 0.04 -0.04 3.95 3.92 1dsqA10 SER 33 HB3 0.04 0.01 0.00 -0.04 3.93 3.94 1dsqA10 CYS 34 H 0.02 -0.18 0.02 -0.55 8.50 7.81 1dsqA10 CYS 34 HA 0.01 0.30 0.85 -0.75 4.58 4.98 1dsqA10 CYS 34 HB2 0.05 0.09 -0.01 -0.04 2.97 3.06 1dsqA10 CYS 34 HB3 0.07 0.03 -0.02 -0.04 2.97 3.00 1dsqA10 GLY 35 H -0.02 -0.07 0.19 -0.55 8.43 7.98 1dsqA10 GLY 35 HA2 -0.04 0.16 0.38 -0.51 4.01 4.00 1dsqA10 GLY 35 HA3 -0.04 0.17 0.73 -0.51 4.01 4.36 1dsqA10 LYS 36 H 0.02 -0.17 0.13 -0.55 8.42 7.84 1dsqA10 LYS 36 HA 0.04 0.28 0.82 -0.75 4.32 4.71 1dsqA10 LYS 36 HB2 0.17 -0.11 0.01 -0.04 1.87 1.90 1dsqA10 LYS 36 HB3 0.18 0.09 0.07 -0.04 1.79 2.08 1dsqA10 LYS 36 HG2 0.04 0.09 -0.10 -0.04 1.46 1.45 1dsqA10 LYS 36 HG3 0.06 0.01 -0.05 -0.04 1.46 1.43 1dsqA10 LYS 36 HD2 0.05 0.04 0.04 -0.04 1.69 1.78 1dsqA10 LYS 36 HD3 0.05 -0.11 0.15 -0.04 1.68 1.72 1dsqA10 LYS 36 HE2 0.02 0.02 -0.01 -0.04 2.99 2.99 1dsqA10 LYS 36 HE3 0.02 -0.00 0.01 -0.04 2.99 2.98 1dsqA10 THR 37 H 0.08 0.24 0.19 -0.55 8.28 8.24 1dsqA10 THR 37 HA 0.03 0.30 1.09 -0.75 4.39 5.06 1dsqA10 THR 37 HB 0.03 0.05 -0.04 -0.04 4.32 4.33 1dsqA10 THR 37 HG23 0.02 0.01 -0.28 -0.04 1.22 0.93 1dsqA10 GLY 38 H 0.07 0.63 0.31 -0.55 8.43 8.89 1dsqA10 GLY 38 HA2 0.07 -0.00 0.35 -0.51 4.01 3.92 1dsqA10 GLY 38 HA3 0.11 0.20 0.90 -0.51 4.01 4.71 1dsqA10 HIS 39 H 0.07 0.36 0.03 -0.55 8.41 8.33 1dsqA10 HIS 39 HA 0.01 0.05 0.34 -0.75 4.63 4.28 1dsqA10 HIS 39 HB2 0.01 -0.01 -0.03 -0.04 3.26 3.19 1dsqA10 HIS 39 HB3 0.01 0.32 -0.09 -0.04 3.20 3.40 1dsqA10 HIS 39 HD2 0.02 0.05 -0.25 -0.04 6.97 6.74 1dsqA10 HIS 39 HE1 0.01 -0.04 -0.20 -0.04 7.75 7.48 1dsqA10 ILE 40 H 0.04 0.17 0.08 -0.55 8.25 7.99 1dsqA10 ILE 40 HA -0.09 0.49 0.73 -0.75 4.18 4.56 1dsqA10 ILE 40 HB -0.00 0.00 0.09 -0.04 1.89 1.93 1dsqA10 ILE 40 HG12 -0.03 0.07 0.04 -0.04 1.49 1.54 1dsqA10 ILE 40 HG13 -0.03 -0.02 -0.15 -0.04 1.21 0.96 1dsqA10 ILE 40 HG23 -0.04 -0.04 0.13 -0.04 0.93 0.94 1dsqA10 ILE 40 HD13 0.01 0.01 -0.02 -0.04 0.88 0.84 1dsqA10 LYS 41 H -0.03 0.29 0.30 -0.55 8.42 8.42 1dsqA10 LYS 41 HA 0.01 -0.02 0.45 -0.75 4.32 4.01 1dsqA10 LYS 41 HB2 0.07 0.16 0.02 -0.04 1.87 2.08 1dsqA10 LYS 41 HB3 0.12 -0.21 0.22 -0.04 1.79 1.88 1dsqA10 LYS 41 HG2 -0.03 -0.09 0.24 -0.04 1.46 1.53 1dsqA10 LYS 41 HG3 -0.00 0.09 0.08 -0.04 1.46 1.58 1dsqA10 LYS 41 HD2 0.03 0.01 0.08 -0.04 1.69 1.77 1dsqA10 LYS 41 HD3 -0.18 0.04 0.09 -0.04 1.68 1.58 1dsqA10 LYS 41 HE2 0.00 0.02 -0.00 -0.04 2.99 2.96 1dsqA10 LYS 41 HE3 0.01 0.06 0.02 -0.04 2.99 3.03 1dsqA10 ARG 42 H -0.00 0.06 -0.05 -0.55 8.46 7.92 1dsqA10 ARG 42 HA 0.02 0.14 0.33 -0.75 4.34 4.08 1dsqA10 ARG 42 HB2 -0.01 -0.10 0.08 -0.04 1.90 1.84 1dsqA10 ARG 42 HB3 0.01 0.07 -0.10 -0.04 1.80 1.73 1dsqA10 ARG 42 HG2 0.00 0.06 0.04 -0.04 1.67 1.73 1dsqA10 ARG 42 HG3 0.00 -0.01 0.04 -0.04 1.67 1.67 1dsqA10 ARG 42 HD2 -0.01 0.03 0.01 -0.04 3.22 3.21 1dsqA10 ARG 42 HD3 -0.02 -0.05 0.03 -0.04 3.22 3.14 1dsqA10 ASP 43 H 0.03 -0.10 -0.73 -0.55 8.40 7.05 1dsqA10 ASP 43 HA 0.04 0.11 0.46 -0.75 4.63 4.49 1dsqA10 ASP 43 HB2 0.11 0.07 0.10 -0.04 2.71 2.95 1dsqA10 ASP 43 HB3 0.09 0.06 0.07 -0.04 2.70 2.88 1dsqA10 CYS 44 H 0.09 0.34 -0.11 -0.55 8.50 8.26 1dsqA10 CYS 44 HA 0.17 0.04 0.52 -0.75 4.58 4.56 1dsqA10 CYS 44 HB2 0.20 -0.05 -0.03 -0.04 2.97 3.05 1dsqA10 CYS 44 HB3 0.10 -0.01 0.10 -0.04 2.97 3.12 1dsqA10 LYS 45 H 0.05 0.16 0.03 -0.55 8.42 8.11 1dsqA10 LYS 45 HA 0.03 0.18 0.83 -0.75 4.32 4.61 1dsqA10 LYS 45 HB2 0.02 0.02 0.09 -0.04 1.87 1.96 1dsqA10 LYS 45 HB3 0.02 -0.01 0.13 -0.04 1.79 1.88 1dsqA10 LYS 45 HG2 0.03 0.07 -0.04 -0.04 1.46 1.48 1dsqA10 LYS 45 HG3 0.03 0.10 -0.26 -0.04 1.46 1.29 1dsqA10 LYS 45 HD2 0.01 -0.03 -0.00 -0.04 1.69 1.63 1dsqA10 LYS 45 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.61 1dsqA10 LYS 45 HE2 0.01 -0.04 -0.01 -0.04 2.99 2.91 1dsqA10 LYS 45 HE3 0.02 0.07 -0.03 -0.04 2.99 3.01 1dsqA10 GLU 46 H 0.04 0.07 -0.17 -0.55 8.60 7.99 1dsqA10 GLU 46 HA 0.02 0.19 0.65 -0.75 4.29 4.39 1dsqA10 GLU 46 HB2 0.02 0.09 -0.16 -0.04 2.09 1.99 1dsqA10 GLU 46 HB3 0.03 -0.14 -0.04 -0.04 1.99 1.81 1dsqA10 GLU 46 HG2 0.02 0.14 -0.33 -0.04 2.34 2.12 1dsqA10 GLU 46 HG3 0.01 0.01 0.01 -0.04 2.34 2.33 1dsqA10 GLU 47 H 0.04 0.02 -0.04 -0.55 8.60 8.07 1dsqA10 GLU 47 HA 0.02 0.07 0.14 -0.75 4.29 3.77 1dsqA10 GLU 47 HB2 0.02 -0.06 -0.23 -0.04 2.09 1.78 1dsqA10 GLU 47 HB3 0.02 0.11 0.01 -0.04 1.99 2.09 1dsqA10 GLU 47 HG2 0.02 -0.00 0.05 -0.04 2.34 2.37 1dsqA10 GLU 47 HG3 0.03 -0.00 -0.01 -0.04 2.34 2.31