============================================================================= 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 -6.237 10.580 -4.327 -99.200 -91.000 HIS 13 0.900 -6.216 1.065 -6.640 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dsqA13 LYS 27 H -0.01 0.18 -0.06 -0.55 8.42 7.97 1dsqA13 LYS 27 HA -0.00 -0.00 0.19 -0.75 4.32 3.75 1dsqA13 LYS 27 HB2 0.01 0.02 -0.11 -0.04 1.87 1.74 1dsqA13 LYS 27 HB3 0.01 -0.10 0.04 -0.04 1.79 1.70 1dsqA13 LYS 27 HG2 0.01 0.00 -0.01 -0.04 1.46 1.41 1dsqA13 LYS 27 HG3 0.01 0.01 0.02 -0.04 1.46 1.46 1dsqA13 LYS 27 HD2 0.03 -0.01 0.10 -0.04 1.69 1.76 1dsqA13 LYS 27 HD3 0.01 0.01 0.03 -0.04 1.68 1.69 1dsqA13 LYS 27 HE2 0.01 -0.01 0.02 -0.04 2.99 2.96 1dsqA13 LYS 27 HE3 0.02 0.05 -0.01 -0.04 2.99 3.01 1dsqA13 GLY 28 H -0.02 0.04 -0.02 -0.55 8.43 7.88 1dsqA13 GLY 28 HA2 -0.01 0.09 0.42 -0.51 4.01 3.99 1dsqA13 GLY 28 HA3 -0.01 0.08 0.33 -0.51 4.01 3.90 1dsqA13 PRO 29 HA -0.03 0.13 0.56 -0.51 4.44 4.59 1dsqA13 PRO 29 HB2 -0.02 -0.10 -0.43 -0.04 2.28 1.69 1dsqA13 PRO 29 HB3 0.01 0.09 -0.03 -0.04 2.02 2.05 1dsqA13 PRO 29 HG2 0.02 -0.02 -0.42 -0.04 2.03 1.57 1dsqA13 PRO 29 HG3 0.02 0.15 -0.08 -0.04 2.03 2.08 1dsqA13 PRO 29 HD2 -0.00 -0.08 0.17 -0.04 3.68 3.72 1dsqA13 PRO 29 HD3 0.00 0.24 0.06 -0.04 3.65 3.91 1dsqA13 VAL 30 H -0.16 0.14 0.22 -0.55 8.24 7.89 1dsqA13 VAL 30 HA -0.28 0.27 0.98 -0.75 4.13 4.34 1dsqA13 VAL 30 HB -0.22 0.06 0.03 -0.04 2.12 1.95 1dsqA13 VAL 30 HG13 -0.64 -0.03 0.08 -0.04 0.97 0.35 1dsqA13 VAL 30 HG23 -0.39 0.04 -0.10 -0.04 0.95 0.45 1dsqA13 CYS 31 H -0.40 0.82 0.31 -0.55 8.50 8.68 1dsqA13 CYS 31 HA -0.28 -0.07 0.78 -0.75 4.58 4.26 1dsqA13 CYS 31 HB2 -1.14 0.27 -0.16 -0.04 2.97 1.89 1dsqA13 CYS 31 HB3 -0.33 -0.30 0.22 -0.04 2.97 2.52 1dsqA13 PHE 32 H 0.12 0.05 0.24 -0.55 8.34 8.20 1dsqA13 PHE 32 HA -0.03 0.22 0.53 -0.75 4.62 4.59 1dsqA13 PHE 32 HB2 -0.02 -0.05 0.11 -0.04 3.15 3.15 1dsqA13 PHE 32 HB3 -0.01 0.10 0.18 -0.04 3.06 3.28 1dsqA13 PHE 32 HD2 -0.02 -0.15 0.14 -0.04 7.28 7.20 1dsqA13 PHE 32 HE2 -0.02 -0.01 0.08 -0.04 7.38 7.39 1dsqA13 PHE 32 HZ -0.02 0.01 0.06 -0.04 7.32 7.33 1dsqA13 SER 33 H 0.03 -0.21 -0.59 -0.55 8.46 7.14 1dsqA13 SER 33 HA 0.07 0.30 0.91 -0.75 4.49 5.01 1dsqA13 SER 33 HB2 0.08 -0.05 -0.01 -0.04 3.95 3.93 1dsqA13 SER 33 HB3 0.08 -0.07 0.00 -0.04 3.93 3.90 1dsqA13 CYS 34 H 0.01 -0.21 0.01 -0.55 8.50 7.76 1dsqA13 CYS 34 HA 0.02 0.30 0.87 -0.75 4.58 5.02 1dsqA13 CYS 34 HB2 0.04 0.08 -0.00 -0.04 2.97 3.04 1dsqA13 CYS 34 HB3 0.06 0.05 -0.04 -0.04 2.97 3.00 1dsqA13 GLY 35 H -0.08 -0.06 0.19 -0.55 8.43 7.94 1dsqA13 GLY 35 HA2 -0.12 0.15 0.39 -0.51 4.01 3.92 1dsqA13 GLY 35 HA3 -0.05 0.16 0.72 -0.51 4.01 4.33 1dsqA13 LYS 36 H -0.12 -0.16 0.14 -0.55 8.42 7.73 1dsqA13 LYS 36 HA -0.05 0.28 0.85 -0.75 4.32 4.65 1dsqA13 LYS 36 HB2 0.05 -0.06 -0.03 -0.04 1.87 1.79 1dsqA13 LYS 36 HB3 0.10 0.06 0.01 -0.04 1.79 1.92 1dsqA13 LYS 36 HG2 0.05 0.04 0.03 -0.04 1.46 1.54 1dsqA13 LYS 36 HG3 0.01 -0.02 0.14 -0.04 1.46 1.55 1dsqA13 LYS 36 HD2 0.00 0.02 -0.03 -0.04 1.69 1.65 1dsqA13 LYS 36 HD3 -0.00 0.05 -0.25 -0.04 1.68 1.43 1dsqA13 LYS 36 HE2 0.01 0.05 -0.08 -0.04 2.99 2.93 1dsqA13 LYS 36 HE3 0.04 -0.07 -0.08 -0.04 2.99 2.84 1dsqA13 THR 37 H -0.02 0.24 0.20 -0.55 8.28 8.16 1dsqA13 THR 37 HA -0.14 0.30 1.08 -0.75 4.39 4.88 1dsqA13 THR 37 HB -0.05 -0.03 -0.01 -0.04 4.32 4.18 1dsqA13 THR 37 HG23 -0.06 0.03 -0.20 -0.04 1.22 0.95 1dsqA13 GLY 38 H -0.05 0.56 0.31 -0.55 8.43 8.70 1dsqA13 GLY 38 HA2 0.03 -0.05 0.36 -0.51 4.01 3.83 1dsqA13 GLY 38 HA3 0.09 0.21 0.89 -0.51 4.01 4.69 1dsqA13 HIS 39 H -0.11 0.44 0.04 -0.55 8.41 8.24 1dsqA13 HIS 39 HA -0.00 0.05 0.33 -0.75 4.63 4.26 1dsqA13 HIS 39 HB2 0.00 0.00 -0.05 -0.04 3.26 3.18 1dsqA13 HIS 39 HB3 -0.00 0.32 -0.11 -0.04 3.20 3.35 1dsqA13 HIS 39 HD2 0.01 0.09 -0.33 -0.04 6.97 6.69 1dsqA13 HIS 39 HE1 -0.02 0.01 -0.17 -0.04 7.75 7.52 1dsqA13 ILE 40 H 0.09 0.17 0.06 -0.55 8.25 8.02 1dsqA13 ILE 40 HA -0.06 0.51 0.67 -0.75 4.18 4.54 1dsqA13 ILE 40 HB 0.09 -0.01 0.08 -0.04 1.89 2.01 1dsqA13 ILE 40 HG12 0.12 0.07 0.04 -0.04 1.49 1.69 1dsqA13 ILE 40 HG13 0.02 -0.04 -0.24 -0.04 1.21 0.91 1dsqA13 ILE 40 HG23 0.26 -0.05 0.14 -0.04 0.93 1.24 1dsqA13 ILE 40 HD13 0.05 0.02 -0.02 -0.04 0.88 0.88 1dsqA13 LYS 41 H 0.32 0.25 0.31 -0.55 8.42 8.75 1dsqA13 LYS 41 HA 0.11 0.02 0.41 -0.75 4.32 4.11 1dsqA13 LYS 41 HB2 0.31 -0.22 0.14 -0.04 1.87 2.06 1dsqA13 LYS 41 HB3 0.25 0.05 0.20 -0.04 1.79 2.25 1dsqA13 LYS 41 HG2 0.09 0.05 -0.19 -0.04 1.46 1.37 1dsqA13 LYS 41 HG3 0.10 0.09 -0.17 -0.04 1.46 1.45 1dsqA13 LYS 41 HD2 0.03 -0.08 -0.04 -0.04 1.69 1.56 1dsqA13 LYS 41 HD3 0.03 0.06 -0.12 -0.04 1.68 1.61 1dsqA13 LYS 41 HE2 0.03 -0.01 -0.03 -0.04 2.99 2.93 1dsqA13 LYS 41 HE3 -0.05 0.02 -0.01 -0.04 2.99 2.91 1dsqA13 ARG 42 H 0.10 0.07 -0.06 -0.55 8.46 8.01 1dsqA13 ARG 42 HA 0.05 0.12 0.36 -0.75 4.34 4.12 1dsqA13 ARG 42 HB2 0.03 0.08 0.03 -0.04 1.90 2.00 1dsqA13 ARG 42 HB3 0.03 0.01 0.10 -0.04 1.80 1.89 1dsqA13 ARG 42 HG2 0.05 0.00 0.03 -0.04 1.67 1.71 1dsqA13 ARG 42 HG3 0.07 -0.27 -0.05 -0.04 1.67 1.38 1dsqA13 ARG 42 HD2 0.04 -0.02 -0.05 -0.04 3.22 3.15 1dsqA13 ARG 42 HD3 0.04 0.07 -0.21 -0.04 3.22 3.08 1dsqA13 ASP 43 H 0.10 -0.09 -0.63 -0.55 8.40 7.22 1dsqA13 ASP 43 HA 0.06 0.12 0.49 -0.75 4.63 4.55 1dsqA13 ASP 43 HB2 0.16 0.00 0.06 -0.04 2.71 2.89 1dsqA13 ASP 43 HB3 0.08 0.06 0.10 -0.04 2.70 2.91 1dsqA13 CYS 44 H 0.14 0.26 -0.23 -0.55 8.50 8.13 1dsqA13 CYS 44 HA 0.10 0.03 0.47 -0.75 4.58 4.43 1dsqA13 CYS 44 HB2 0.29 -0.10 -0.04 -0.04 2.97 3.07 1dsqA13 CYS 44 HB3 0.13 0.02 0.06 -0.04 2.97 3.14 1dsqA13 LYS 45 H 0.01 0.12 0.06 -0.55 8.42 8.05 1dsqA13 LYS 45 HA 0.02 0.15 0.61 -0.75 4.32 4.35 1dsqA13 LYS 45 HB2 -0.01 0.00 0.11 -0.04 1.87 1.93 1dsqA13 LYS 45 HB3 -0.00 -0.02 0.20 -0.04 1.79 1.92 1dsqA13 LYS 45 HG2 -0.00 -0.03 0.01 -0.04 1.46 1.40 1dsqA13 LYS 45 HG3 0.01 0.17 -0.03 -0.04 1.46 1.56 1dsqA13 LYS 45 HD2 0.00 0.03 -0.03 -0.04 1.69 1.65 1dsqA13 LYS 45 HD3 -0.00 -0.04 0.00 -0.04 1.68 1.60 1dsqA13 LYS 45 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.91 1dsqA13 LYS 45 HE3 0.01 0.06 -0.02 -0.04 2.99 2.99 1dsqA13 GLU 46 H 0.04 0.45 -0.17 -0.55 8.60 8.37 1dsqA13 GLU 46 HA 0.03 0.12 0.51 -0.75 4.29 4.19 1dsqA13 GLU 46 HB2 0.03 0.01 -0.01 -0.04 2.09 2.08 1dsqA13 GLU 46 HB3 0.05 -0.08 -0.05 -0.04 1.99 1.87 1dsqA13 GLU 46 HG2 0.04 0.20 0.05 -0.04 2.34 2.58 1dsqA13 GLU 46 HG3 0.03 -0.00 -0.12 -0.04 2.34 2.20 1dsqA13 GLU 47 H 0.02 0.06 -0.10 -0.55 8.60 8.04 1dsqA13 GLU 47 HA 0.01 0.30 0.77 -0.75 4.29 4.62 1dsqA13 GLU 47 HB2 0.01 0.03 0.03 -0.04 2.09 2.12 1dsqA13 GLU 47 HB3 0.01 0.01 -0.09 -0.04 1.99 1.88 1dsqA13 GLU 47 HG2 0.01 -0.00 0.06 -0.04 2.34 2.37 1dsqA13 GLU 47 HG3 0.01 0.02 0.02 -0.04 2.34 2.35