============================================================================= 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 9.176 -0.026 -15.611 -99.200 -91.000 HIS 13 0.900 -2.304 2.944 -12.995 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dsqA6 LYS 27 H -0.00 0.11 0.05 -0.55 8.42 8.02 1dsqA6 LYS 27 HA -0.00 -0.03 0.21 -0.75 4.32 3.74 1dsqA6 LYS 27 HB2 -0.00 -0.08 0.07 -0.04 1.87 1.82 1dsqA6 LYS 27 HB3 -0.00 0.07 -0.06 -0.04 1.79 1.76 1dsqA6 LYS 27 HG2 -0.01 -0.00 0.01 -0.04 1.46 1.42 1dsqA6 LYS 27 HG3 -0.00 0.00 0.04 -0.04 1.46 1.46 1dsqA6 LYS 27 HD2 -0.00 0.00 0.01 -0.04 1.69 1.66 1dsqA6 LYS 27 HD3 -0.00 -0.02 0.02 -0.04 1.68 1.64 1dsqA6 LYS 27 HE2 -0.00 0.00 -0.01 -0.04 2.99 2.94 1dsqA6 LYS 27 HE3 -0.00 0.00 0.00 -0.04 2.99 2.95 1dsqA6 GLY 28 H -0.00 0.05 0.04 -0.55 8.43 7.97 1dsqA6 GLY 28 HA2 0.00 0.02 0.34 -0.51 4.01 3.86 1dsqA6 GLY 28 HA3 -0.00 0.08 0.35 -0.51 4.01 3.93 1dsqA6 PRO 29 HA -0.01 0.10 0.50 -0.51 4.44 4.53 1dsqA6 PRO 29 HB2 0.01 -0.10 -0.41 -0.04 2.28 1.73 1dsqA6 PRO 29 HB3 0.01 0.07 -0.03 -0.04 2.02 2.03 1dsqA6 PRO 29 HG2 0.03 -0.00 -0.50 -0.04 2.03 1.52 1dsqA6 PRO 29 HG3 0.02 0.12 -0.07 -0.04 2.03 2.06 1dsqA6 PRO 29 HD2 0.01 0.05 0.18 -0.04 3.68 3.88 1dsqA6 PRO 29 HD3 0.01 0.15 0.15 -0.04 3.65 3.91 1dsqA6 VAL 30 H -0.02 0.11 0.17 -0.55 8.24 7.95 1dsqA6 VAL 30 HA -0.07 0.30 0.95 -0.75 4.13 4.56 1dsqA6 VAL 30 HB -0.02 0.09 0.03 -0.04 2.12 2.18 1dsqA6 VAL 30 HG13 -0.00 -0.04 0.05 -0.04 0.97 0.94 1dsqA6 VAL 30 HG23 0.00 0.03 -0.11 -0.04 0.95 0.83 1dsqA6 CYS 31 H -0.15 0.81 0.32 -0.55 8.50 8.94 1dsqA6 CYS 31 HA -0.03 -0.11 0.77 -0.75 4.58 4.46 1dsqA6 CYS 31 HB2 -0.79 0.29 -0.14 -0.04 2.97 2.29 1dsqA6 CYS 31 HB3 -0.19 -0.30 0.23 -0.04 2.97 2.66 1dsqA6 PHE 32 H 0.17 -0.01 0.28 -0.55 8.34 8.23 1dsqA6 PHE 32 HA -0.01 0.23 0.57 -0.75 4.62 4.65 1dsqA6 PHE 32 HB2 -0.01 0.05 0.12 -0.04 3.15 3.27 1dsqA6 PHE 32 HB3 0.00 -0.12 0.18 -0.04 3.06 3.08 1dsqA6 PHE 32 HD2 -0.00 -0.02 0.05 -0.04 7.28 7.27 1dsqA6 PHE 32 HE2 0.00 0.02 0.03 -0.04 7.38 7.39 1dsqA6 PHE 32 HZ 0.00 0.02 0.03 -0.04 7.32 7.33 1dsqA6 SER 33 H 0.00 -0.22 -0.57 -0.55 8.46 7.13 1dsqA6 SER 33 HA -0.25 0.31 0.95 -0.75 4.49 4.75 1dsqA6 SER 33 HB2 -0.01 -0.04 0.01 -0.04 3.95 3.87 1dsqA6 SER 33 HB3 0.03 -0.08 0.04 -0.04 3.93 3.88 1dsqA6 CYS 34 H 0.00 -0.22 0.04 -0.55 8.50 7.77 1dsqA6 CYS 34 HA -0.02 0.30 0.90 -0.75 4.58 5.00 1dsqA6 CYS 34 HB2 0.03 0.07 0.01 -0.04 2.97 3.04 1dsqA6 CYS 34 HB3 0.04 0.03 -0.03 -0.04 2.97 2.98 1dsqA6 GLY 35 H -0.02 -0.06 0.18 -0.55 8.43 7.99 1dsqA6 GLY 35 HA2 0.01 0.17 0.41 -0.51 4.01 4.08 1dsqA6 GLY 35 HA3 -0.00 0.14 0.68 -0.51 4.01 4.32 1dsqA6 LYS 36 H -0.07 -0.16 0.12 -0.55 8.42 7.76 1dsqA6 LYS 36 HA -0.03 0.28 0.84 -0.75 4.32 4.66 1dsqA6 LYS 36 HB2 0.01 -0.06 -0.04 -0.04 1.87 1.74 1dsqA6 LYS 36 HB3 -0.04 0.04 -0.00 -0.04 1.79 1.75 1dsqA6 LYS 36 HG2 0.04 0.03 0.03 -0.04 1.46 1.52 1dsqA6 LYS 36 HG3 0.00 -0.06 0.17 -0.04 1.46 1.52 1dsqA6 LYS 36 HD2 0.00 0.07 -0.18 -0.04 1.69 1.55 1dsqA6 LYS 36 HD3 0.02 -0.01 -0.06 -0.04 1.68 1.59 1dsqA6 LYS 36 HE2 0.01 -0.01 0.01 -0.04 2.99 2.95 1dsqA6 LYS 36 HE3 0.00 -0.01 0.04 -0.04 2.99 2.99 1dsqA6 THR 37 H -0.04 0.22 0.20 -0.55 8.28 8.11 1dsqA6 THR 37 HA -0.10 0.32 1.08 -0.75 4.39 4.93 1dsqA6 THR 37 HB -0.03 0.11 0.01 -0.04 4.32 4.37 1dsqA6 THR 37 HG23 -0.02 0.01 -0.25 -0.04 1.22 0.91 1dsqA6 GLY 38 H -0.05 0.63 0.29 -0.55 8.43 8.75 1dsqA6 GLY 38 HA2 0.03 -0.02 0.35 -0.51 4.01 3.86 1dsqA6 GLY 38 HA3 0.07 0.19 0.89 -0.51 4.01 4.64 1dsqA6 HIS 39 H -0.15 0.44 0.04 -0.55 8.41 8.20 1dsqA6 HIS 39 HA 0.01 0.04 0.34 -0.75 4.63 4.26 1dsqA6 HIS 39 HB2 0.01 -0.00 -0.05 -0.04 3.26 3.18 1dsqA6 HIS 39 HB3 0.01 0.31 -0.12 -0.04 3.20 3.36 1dsqA6 HIS 39 HD2 0.02 0.12 -0.44 -0.04 6.97 6.62 1dsqA6 HIS 39 HE1 0.00 0.02 -0.16 -0.04 7.75 7.58 1dsqA6 ILE 40 H 0.12 0.16 0.05 -0.55 8.25 8.03 1dsqA6 ILE 40 HA 0.01 0.51 0.62 -0.75 4.18 4.56 1dsqA6 ILE 40 HB 0.05 -0.01 0.07 -0.04 1.89 1.96 1dsqA6 ILE 40 HG12 0.01 0.07 0.04 -0.04 1.49 1.57 1dsqA6 ILE 40 HG13 0.01 -0.02 -0.26 -0.04 1.21 0.89 1dsqA6 ILE 40 HG23 0.05 -0.03 0.13 -0.04 0.93 1.04 1dsqA6 ILE 40 HD13 0.03 0.02 -0.03 -0.04 0.88 0.86 1dsqA6 LYS 41 H 0.10 0.22 0.32 -0.55 8.42 8.52 1dsqA6 LYS 41 HA 0.11 0.04 0.42 -0.75 4.32 4.13 1dsqA6 LYS 41 HB2 0.17 -0.17 0.02 -0.04 1.87 1.85 1dsqA6 LYS 41 HB3 0.22 0.04 0.22 -0.04 1.79 2.22 1dsqA6 LYS 41 HG2 0.07 0.10 -0.23 -0.04 1.46 1.36 1dsqA6 LYS 41 HG3 0.10 0.13 -0.15 -0.04 1.46 1.50 1dsqA6 LYS 41 HD2 0.19 -0.06 0.01 -0.04 1.69 1.79 1dsqA6 LYS 41 HD3 0.10 0.03 -0.23 -0.04 1.68 1.54 1dsqA6 LYS 41 HE2 0.08 0.05 -0.08 -0.04 2.99 3.01 1dsqA6 LYS 41 HE3 0.19 0.05 -0.04 -0.04 2.99 3.14 1dsqA6 ARG 42 H 0.08 0.06 -0.08 -0.55 8.46 7.97 1dsqA6 ARG 42 HA 0.05 0.15 0.32 -0.75 4.34 4.11 1dsqA6 ARG 42 HB2 0.05 -0.04 0.09 -0.04 1.90 1.96 1dsqA6 ARG 42 HB3 0.04 -0.02 -0.06 -0.04 1.80 1.73 1dsqA6 ARG 42 HG2 0.03 0.07 0.08 -0.04 1.67 1.81 1dsqA6 ARG 42 HG3 0.03 0.00 0.02 -0.04 1.67 1.68 1dsqA6 ARG 42 HD2 0.02 -0.02 -0.04 -0.04 3.22 3.15 1dsqA6 ARG 42 HD3 0.03 0.00 -0.16 -0.04 3.22 3.05 1dsqA6 ASP 43 H 0.08 -0.09 -0.66 -0.55 8.40 7.19 1dsqA6 ASP 43 HA 0.04 0.13 0.47 -0.75 4.63 4.51 1dsqA6 ASP 43 HB2 0.15 -0.00 0.05 -0.04 2.71 2.86 1dsqA6 ASP 43 HB3 0.06 0.06 0.10 -0.04 2.70 2.88 1dsqA6 CYS 44 H 0.12 0.30 -0.29 -0.55 8.50 8.09 1dsqA6 CYS 44 HA -0.08 -0.03 0.45 -0.75 4.58 4.17 1dsqA6 CYS 44 HB2 0.29 -0.12 -0.02 -0.04 2.97 3.08 1dsqA6 CYS 44 HB3 0.08 0.09 0.20 -0.04 2.97 3.30 1dsqA6 LYS 45 H -0.06 0.21 0.07 -0.55 8.42 8.09 1dsqA6 LYS 45 HA -0.01 0.11 0.66 -0.75 4.32 4.33 1dsqA6 LYS 45 HB2 -0.00 0.12 -0.35 -0.04 1.87 1.60 1dsqA6 LYS 45 HB3 -0.01 -0.01 0.12 -0.04 1.79 1.84 1dsqA6 LYS 45 HG2 -0.01 -0.01 -0.08 -0.04 1.46 1.31 1dsqA6 LYS 45 HG3 -0.00 0.02 0.00 -0.04 1.46 1.44 1dsqA6 LYS 45 HD2 -0.00 0.00 -0.01 -0.04 1.69 1.64 1dsqA6 LYS 45 HD3 -0.01 -0.02 0.02 -0.04 1.68 1.63 1dsqA6 LYS 45 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.90 1dsqA6 LYS 45 HE3 -0.00 0.01 -0.04 -0.04 2.99 2.91 1dsqA6 GLU 46 H -0.03 0.15 -0.09 -0.55 8.60 8.09 1dsqA6 GLU 46 HA -0.02 0.14 0.51 -0.75 4.29 4.16 1dsqA6 GLU 46 HB2 -0.05 0.18 -0.08 -0.04 2.09 2.10 1dsqA6 GLU 46 HB3 -0.06 -0.14 -0.04 -0.04 1.99 1.71 1dsqA6 GLU 46 HG2 -0.03 -0.03 -0.25 -0.04 2.34 1.99 1dsqA6 GLU 46 HG3 -0.03 0.03 0.03 -0.04 2.34 2.33 1dsqA6 GLU 47 H -0.03 0.07 -0.01 -0.55 8.60 8.09 1dsqA6 GLU 47 HA -0.01 0.25 0.52 -0.75 4.29 4.30 1dsqA6 GLU 47 HB2 -0.02 -0.02 -0.05 -0.04 2.09 1.96 1dsqA6 GLU 47 HB3 -0.01 0.04 0.04 -0.04 1.99 2.01 1dsqA6 GLU 47 HG2 -0.01 0.13 0.06 -0.04 2.34 2.48 1dsqA6 GLU 47 HG3 -0.02 -0.04 -0.48 -0.04 2.34 1.75