============================================================================= 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 3.041 12.722 9.098 -99.200 -91.000 HIS 13 0.900 9.198 2.683 9.750 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dsqA11 LYS 27 H 0.01 -0.03 -0.08 -0.55 8.42 7.77 1dsqA11 LYS 27 HA 0.01 -0.07 0.15 -0.75 4.32 3.65 1dsqA11 LYS 27 HB2 0.00 -0.02 0.06 -0.04 1.87 1.87 1dsqA11 LYS 27 HB3 0.00 0.01 0.15 -0.04 1.79 1.91 1dsqA11 LYS 27 HG2 0.00 0.01 -0.02 -0.04 1.46 1.41 1dsqA11 LYS 27 HG3 0.00 -0.02 0.01 -0.04 1.46 1.41 1dsqA11 LYS 27 HD2 0.00 0.00 0.02 -0.04 1.69 1.67 1dsqA11 LYS 27 HD3 0.00 0.00 0.00 -0.04 1.68 1.65 1dsqA11 LYS 27 HE2 0.00 0.00 0.00 -0.04 2.99 2.96 1dsqA11 LYS 27 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 1dsqA11 GLY 28 H 0.01 0.06 0.01 -0.55 8.43 7.96 1dsqA11 GLY 28 HA2 0.01 0.03 0.35 -0.51 4.01 3.89 1dsqA11 GLY 28 HA3 0.00 0.20 0.68 -0.51 4.01 4.39 1dsqA11 PRO 29 HA -0.00 0.12 0.51 -0.51 4.44 4.55 1dsqA11 PRO 29 HB2 0.00 -0.11 -0.47 -0.04 2.28 1.67 1dsqA11 PRO 29 HB3 0.01 0.07 -0.04 -0.04 2.02 2.02 1dsqA11 PRO 29 HG2 0.05 -0.02 -0.36 -0.04 2.03 1.66 1dsqA11 PRO 29 HG3 0.03 0.12 -0.05 -0.04 2.03 2.09 1dsqA11 PRO 29 HD2 0.02 0.08 0.19 -0.04 3.68 3.94 1dsqA11 PRO 29 HD3 0.02 0.06 0.17 -0.04 3.65 3.86 1dsqA11 VAL 30 H -0.02 0.13 0.21 -0.55 8.24 8.01 1dsqA11 VAL 30 HA -0.09 0.26 0.96 -0.75 4.13 4.50 1dsqA11 VAL 30 HB -0.05 0.07 0.04 -0.04 2.12 2.14 1dsqA11 VAL 30 HG13 -0.02 -0.03 0.07 -0.04 0.97 0.95 1dsqA11 VAL 30 HG23 -0.13 0.01 -0.11 -0.04 0.95 0.68 1dsqA11 CYS 31 H -0.20 0.82 0.30 -0.55 8.50 8.87 1dsqA11 CYS 31 HA -0.19 -0.04 0.73 -0.75 4.58 4.32 1dsqA11 CYS 31 HB2 -1.33 0.24 -0.17 -0.04 2.97 1.67 1dsqA11 CYS 31 HB3 -0.25 -0.30 0.22 -0.04 2.97 2.60 1dsqA11 PHE 32 H 0.12 0.06 0.23 -0.55 8.34 8.20 1dsqA11 PHE 32 HA -0.04 0.22 0.53 -0.75 4.62 4.58 1dsqA11 PHE 32 HB2 -0.04 -0.07 0.18 -0.04 3.15 3.18 1dsqA11 PHE 32 HB3 -0.02 0.04 0.08 -0.04 3.06 3.12 1dsqA11 PHE 32 HD2 -0.02 -0.00 0.10 -0.04 7.28 7.32 1dsqA11 PHE 32 HE2 -0.01 0.02 0.02 -0.04 7.38 7.36 1dsqA11 PHE 32 HZ -0.01 0.02 0.01 -0.04 7.32 7.30 1dsqA11 SER 33 H 0.04 -0.21 -0.58 -0.55 8.46 7.16 1dsqA11 SER 33 HA 0.10 0.30 0.91 -0.75 4.49 5.04 1dsqA11 SER 33 HB2 0.07 -0.06 0.03 -0.04 3.95 3.95 1dsqA11 SER 33 HB3 0.07 -0.04 -0.01 -0.04 3.93 3.91 1dsqA11 CYS 34 H 0.03 -0.19 0.03 -0.55 8.50 7.82 1dsqA11 CYS 34 HA 0.03 0.29 0.86 -0.75 4.58 5.00 1dsqA11 CYS 34 HB2 0.05 0.08 0.00 -0.04 2.97 3.06 1dsqA11 CYS 34 HB3 0.08 0.02 -0.02 -0.04 2.97 3.01 1dsqA11 GLY 35 H -0.04 -0.06 0.18 -0.55 8.43 7.96 1dsqA11 GLY 35 HA2 -0.12 0.16 0.39 -0.51 4.01 3.93 1dsqA11 GLY 35 HA3 -0.07 0.16 0.72 -0.51 4.01 4.31 1dsqA11 LYS 36 H -0.03 -0.17 0.14 -0.55 8.42 7.81 1dsqA11 LYS 36 HA 0.00 0.28 0.84 -0.75 4.32 4.69 1dsqA11 LYS 36 HB2 0.13 -0.09 -0.01 -0.04 1.87 1.86 1dsqA11 LYS 36 HB3 0.20 0.08 0.03 -0.04 1.79 2.06 1dsqA11 LYS 36 HG2 0.03 0.04 0.11 -0.04 1.46 1.59 1dsqA11 LYS 36 HG3 0.04 0.04 -0.07 -0.04 1.46 1.42 1dsqA11 LYS 36 HD2 0.03 0.01 0.00 -0.04 1.69 1.70 1dsqA11 LYS 36 HD3 0.08 -0.02 -0.00 -0.04 1.68 1.69 1dsqA11 LYS 36 HE2 0.05 -0.16 0.15 -0.04 2.99 3.00 1dsqA11 LYS 36 HE3 0.03 -0.00 0.05 -0.04 2.99 3.02 1dsqA11 THR 37 H 0.05 0.23 0.20 -0.55 8.28 8.21 1dsqA11 THR 37 HA -0.03 0.29 1.07 -0.75 4.39 4.97 1dsqA11 THR 37 HB -0.00 0.02 -0.01 -0.04 4.32 4.29 1dsqA11 THR 37 HG23 -0.02 0.01 -0.16 -0.04 1.22 1.01 1dsqA11 GLY 38 H 0.03 0.58 0.29 -0.55 8.43 8.79 1dsqA11 GLY 38 HA2 0.06 -0.03 0.35 -0.51 4.01 3.88 1dsqA11 GLY 38 HA3 0.11 0.19 0.88 -0.51 4.01 4.68 1dsqA11 HIS 39 H 0.02 0.51 0.08 -0.55 8.41 8.47 1dsqA11 HIS 39 HA 0.01 0.04 0.34 -0.75 4.63 4.27 1dsqA11 HIS 39 HB2 0.01 -0.00 -0.05 -0.04 3.26 3.18 1dsqA11 HIS 39 HB3 0.01 0.31 -0.12 -0.04 3.20 3.36 1dsqA11 HIS 39 HD2 0.02 0.07 -0.30 -0.04 6.97 6.71 1dsqA11 HIS 39 HE1 0.00 -0.03 -0.19 -0.04 7.75 7.49 1dsqA11 ILE 40 H 0.06 0.16 0.07 -0.55 8.25 7.99 1dsqA11 ILE 40 HA -0.07 0.52 0.69 -0.75 4.18 4.57 1dsqA11 ILE 40 HB 0.02 -0.02 0.09 -0.04 1.89 1.94 1dsqA11 ILE 40 HG12 0.01 0.08 0.03 -0.04 1.49 1.57 1dsqA11 ILE 40 HG13 -0.01 -0.04 -0.24 -0.04 1.21 0.88 1dsqA11 ILE 40 HG23 0.02 -0.05 0.13 -0.04 0.93 0.99 1dsqA11 ILE 40 HD13 0.02 0.02 -0.03 -0.04 0.88 0.85 1dsqA11 LYS 41 H 0.02 0.28 0.31 -0.55 8.42 8.48 1dsqA11 LYS 41 HA 0.03 -0.01 0.42 -0.75 4.32 4.00 1dsqA11 LYS 41 HB2 0.05 0.19 -0.02 -0.04 1.87 2.05 1dsqA11 LYS 41 HB3 0.13 -0.20 0.14 -0.04 1.79 1.82 1dsqA11 LYS 41 HG2 0.12 0.06 0.19 -0.04 1.46 1.80 1dsqA11 LYS 41 HG3 0.04 -0.23 0.24 -0.04 1.46 1.46 1dsqA11 LYS 41 HD2 -0.02 0.01 0.03 -0.04 1.69 1.66 1dsqA11 LYS 41 HD3 -0.04 0.09 -0.00 -0.04 1.68 1.68 1dsqA11 LYS 41 HE2 -0.24 0.04 0.05 -0.04 2.99 2.80 1dsqA11 LYS 41 HE3 -0.04 -0.02 0.06 -0.04 2.99 2.95 1dsqA11 ARG 42 H 0.02 0.05 -0.11 -0.55 8.46 7.87 1dsqA11 ARG 42 HA 0.02 0.15 0.36 -0.75 4.34 4.11 1dsqA11 ARG 42 HB2 0.01 -0.11 0.06 -0.04 1.90 1.83 1dsqA11 ARG 42 HB3 0.02 0.08 -0.08 -0.04 1.80 1.77 1dsqA11 ARG 42 HG2 0.00 0.07 0.05 -0.04 1.67 1.75 1dsqA11 ARG 42 HG3 -0.00 -0.05 0.04 -0.04 1.67 1.61 1dsqA11 ARG 42 HD2 0.00 0.01 -0.01 -0.04 3.22 3.18 1dsqA11 ARG 42 HD3 -0.00 0.04 0.01 -0.04 3.22 3.22 1dsqA11 ASP 43 H 0.05 -0.10 -0.51 -0.55 8.40 7.29 1dsqA11 ASP 43 HA 0.05 0.11 0.41 -0.75 4.63 4.43 1dsqA11 ASP 43 HB2 0.13 0.01 0.06 -0.04 2.71 2.87 1dsqA11 ASP 43 HB3 0.08 0.06 0.09 -0.04 2.70 2.89 1dsqA11 CYS 44 H 0.10 0.31 -0.34 -0.55 8.50 8.02 1dsqA11 CYS 44 HA 0.16 -0.00 0.51 -0.75 4.58 4.49 1dsqA11 CYS 44 HB2 0.24 -0.09 -0.05 -0.04 2.97 3.03 1dsqA11 CYS 44 HB3 0.11 0.07 0.13 -0.04 2.97 3.24 1dsqA11 LYS 45 H 0.04 0.10 0.02 -0.55 8.42 8.03 1dsqA11 LYS 45 HA 0.03 -0.00 0.37 -0.75 4.32 3.96 1dsqA11 LYS 45 HB2 0.03 0.33 -0.32 -0.04 1.87 1.87 1dsqA11 LYS 45 HB3 0.02 0.01 0.01 -0.04 1.79 1.79 1dsqA11 LYS 45 HG2 0.02 -0.10 0.05 -0.04 1.46 1.38 1dsqA11 LYS 45 HG3 0.02 0.05 0.04 -0.04 1.46 1.52 1dsqA11 LYS 45 HD2 0.01 0.00 0.03 -0.04 1.69 1.69 1dsqA11 LYS 45 HD3 0.01 -0.06 -0.07 -0.04 1.68 1.52 1dsqA11 LYS 45 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.95 1dsqA11 LYS 45 HE3 0.01 0.04 -0.01 -0.04 2.99 2.99 1dsqA11 GLU 46 H 0.02 0.13 0.09 -0.55 8.60 8.29 1dsqA11 GLU 46 HA -0.00 0.15 0.45 -0.75 4.29 4.13 1dsqA11 GLU 46 HB2 -0.01 0.06 0.08 -0.04 2.09 2.18 1dsqA11 GLU 46 HB3 -0.01 -0.02 0.10 -0.04 1.99 2.02 1dsqA11 GLU 46 HG2 0.01 0.06 -0.20 -0.04 2.34 2.16 1dsqA11 GLU 46 HG3 0.00 0.04 -0.06 -0.04 2.34 2.29 1dsqA11 GLU 47 H 0.01 0.01 -0.33 -0.55 8.60 7.74 1dsqA11 GLU 47 HA 0.00 0.12 0.20 -0.75 4.29 3.86 1dsqA11 GLU 47 HB2 0.01 -0.05 0.01 -0.04 2.09 2.02 1dsqA11 GLU 47 HB3 0.01 0.05 0.01 -0.04 1.99 2.01 1dsqA11 GLU 47 HG2 0.01 0.04 -0.00 -0.04 2.34 2.34 1dsqA11 GLU 47 HG3 0.01 -0.02 -0.02 -0.04 2.34 2.27