============================================================================= 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 4.968 7.220 -13.650 -99.200 -91.000 HIS 13 0.900 12.001 7.736 -4.446 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dsqA14 LYS 27 H -0.00 0.14 0.12 -0.55 8.42 8.12 1dsqA14 LYS 27 HA -0.00 -0.05 0.14 -0.75 4.32 3.65 1dsqA14 LYS 27 HB2 -0.00 -0.01 -0.02 -0.04 1.87 1.79 1dsqA14 LYS 27 HB3 -0.01 -0.03 0.09 -0.04 1.79 1.80 1dsqA14 LYS 27 HG2 -0.00 -0.00 0.04 -0.04 1.46 1.45 1dsqA14 LYS 27 HG3 -0.01 -0.00 0.02 -0.04 1.46 1.43 1dsqA14 LYS 27 HD2 -0.01 0.01 0.03 -0.04 1.69 1.67 1dsqA14 LYS 27 HD3 -0.01 -0.02 0.05 -0.04 1.68 1.66 1dsqA14 LYS 27 HE2 -0.01 -0.00 0.01 -0.04 2.99 2.95 1dsqA14 LYS 27 HE3 -0.01 0.00 0.01 -0.04 2.99 2.96 1dsqA14 GLY 28 H -0.01 0.13 0.09 -0.55 8.43 8.10 1dsqA14 GLY 28 HA2 0.00 0.24 0.85 -0.51 4.01 4.60 1dsqA14 GLY 28 HA3 -0.00 0.01 0.26 -0.51 4.01 3.76 1dsqA14 PRO 29 HA -0.02 0.11 0.51 -0.51 4.44 4.54 1dsqA14 PRO 29 HB2 -0.01 -0.12 -0.44 -0.04 2.28 1.67 1dsqA14 PRO 29 HB3 0.01 0.09 -0.04 -0.04 2.02 2.03 1dsqA14 PRO 29 HG2 0.04 -0.04 -0.43 -0.04 2.03 1.57 1dsqA14 PRO 29 HG3 0.03 0.14 -0.06 -0.04 2.03 2.09 1dsqA14 PRO 29 HD2 0.02 0.03 0.19 -0.04 3.68 3.87 1dsqA14 PRO 29 HD3 0.01 0.26 0.19 -0.04 3.65 4.06 1dsqA14 VAL 30 H -0.05 0.13 0.20 -0.55 8.24 7.97 1dsqA14 VAL 30 HA -0.13 0.26 0.95 -0.75 4.13 4.46 1dsqA14 VAL 30 HB -0.11 0.04 0.04 -0.04 2.12 2.05 1dsqA14 VAL 30 HG13 -0.15 -0.03 0.08 -0.04 0.97 0.83 1dsqA14 VAL 30 HG23 -0.23 0.02 -0.11 -0.04 0.95 0.59 1dsqA14 CYS 31 H -0.24 0.79 0.30 -0.55 8.50 8.81 1dsqA14 CYS 31 HA -0.20 -0.05 0.70 -0.75 4.58 4.28 1dsqA14 CYS 31 HB2 -1.24 0.25 -0.15 -0.04 2.97 1.79 1dsqA14 CYS 31 HB3 -0.28 -0.31 0.22 -0.04 2.97 2.55 1dsqA14 PHE 32 H 0.10 0.05 0.24 -0.55 8.34 8.18 1dsqA14 PHE 32 HA -0.04 0.22 0.55 -0.75 4.62 4.59 1dsqA14 PHE 32 HB2 -0.03 -0.12 0.21 -0.04 3.15 3.16 1dsqA14 PHE 32 HB3 -0.02 0.07 0.12 -0.04 3.06 3.19 1dsqA14 PHE 32 HD2 -0.02 -0.00 0.08 -0.04 7.28 7.30 1dsqA14 PHE 32 HE2 -0.01 0.02 0.01 -0.04 7.38 7.36 1dsqA14 PHE 32 HZ -0.01 0.02 0.01 -0.04 7.32 7.29 1dsqA14 SER 33 H 0.04 -0.22 -0.60 -0.55 8.46 7.14 1dsqA14 SER 33 HA 0.08 0.31 0.93 -0.75 4.49 5.06 1dsqA14 SER 33 HB2 0.06 0.12 0.01 -0.04 3.95 4.09 1dsqA14 SER 33 HB3 0.06 -0.12 0.03 -0.04 3.93 3.86 1dsqA14 CYS 34 H 0.02 -0.20 0.02 -0.55 8.50 7.79 1dsqA14 CYS 34 HA 0.03 0.30 0.88 -0.75 4.58 5.03 1dsqA14 CYS 34 HB2 0.05 0.07 0.01 -0.04 2.97 3.06 1dsqA14 CYS 34 HB3 0.07 0.04 -0.03 -0.04 2.97 3.01 1dsqA14 GLY 35 H -0.05 -0.06 0.17 -0.55 8.43 7.95 1dsqA14 GLY 35 HA2 -0.12 0.17 0.40 -0.51 4.01 3.95 1dsqA14 GLY 35 HA3 -0.05 0.15 0.69 -0.51 4.01 4.29 1dsqA14 LYS 36 H -0.06 -0.16 0.12 -0.55 8.42 7.77 1dsqA14 LYS 36 HA -0.01 0.27 0.83 -0.75 4.32 4.66 1dsqA14 LYS 36 HB2 0.07 0.00 -0.06 -0.04 1.87 1.84 1dsqA14 LYS 36 HB3 0.20 -0.01 -0.01 -0.04 1.79 1.92 1dsqA14 LYS 36 HG2 0.03 0.01 0.18 -0.04 1.46 1.64 1dsqA14 LYS 36 HG3 0.05 0.04 0.02 -0.04 1.46 1.52 1dsqA14 LYS 36 HD2 0.15 0.15 0.05 -0.04 1.69 1.99 1dsqA14 LYS 36 HD3 0.05 0.05 0.12 -0.04 1.68 1.86 1dsqA14 LYS 36 HE2 0.07 -0.03 -0.01 -0.04 2.99 2.97 1dsqA14 LYS 36 HE3 0.09 -0.02 -0.05 -0.04 2.99 2.97 1dsqA14 THR 37 H 0.03 0.23 0.20 -0.55 8.28 8.19 1dsqA14 THR 37 HA -0.05 0.30 1.07 -0.75 4.39 4.95 1dsqA14 THR 37 HB -0.02 -0.01 -0.02 -0.04 4.32 4.23 1dsqA14 THR 37 HG23 -0.03 0.01 -0.27 -0.04 1.22 0.89 1dsqA14 GLY 38 H 0.01 0.66 0.30 -0.55 8.43 8.86 1dsqA14 GLY 38 HA2 0.06 -0.01 0.35 -0.51 4.01 3.89 1dsqA14 GLY 38 HA3 0.11 0.19 0.90 -0.51 4.01 4.70 1dsqA14 HIS 39 H -0.01 0.45 0.07 -0.55 8.41 8.38 1dsqA14 HIS 39 HA 0.01 0.05 0.34 -0.75 4.63 4.27 1dsqA14 HIS 39 HB2 0.01 -0.00 -0.05 -0.04 3.26 3.18 1dsqA14 HIS 39 HB3 0.00 0.31 -0.09 -0.04 3.20 3.38 1dsqA14 HIS 39 HD2 0.01 0.08 -0.29 -0.04 6.97 6.72 1dsqA14 HIS 39 HE1 -0.00 -0.01 -0.18 -0.04 7.75 7.51 1dsqA14 ILE 40 H 0.06 0.16 0.05 -0.55 8.25 7.98 1dsqA14 ILE 40 HA -0.07 0.53 0.66 -0.75 4.18 4.54 1dsqA14 ILE 40 HB 0.03 -0.01 0.07 -0.04 1.89 1.94 1dsqA14 ILE 40 HG12 0.02 0.07 0.03 -0.04 1.49 1.57 1dsqA14 ILE 40 HG13 -0.01 -0.05 -0.23 -0.04 1.21 0.87 1dsqA14 ILE 40 HG23 0.05 -0.02 0.12 -0.04 0.93 1.03 1dsqA14 ILE 40 HD13 0.02 0.02 -0.03 -0.04 0.88 0.86 1dsqA14 LYS 41 H 0.05 0.26 0.30 -0.55 8.42 8.48 1dsqA14 LYS 41 HA 0.04 -0.00 0.41 -0.75 4.32 4.01 1dsqA14 LYS 41 HB2 0.15 -0.20 0.10 -0.04 1.87 1.89 1dsqA14 LYS 41 HB3 0.11 0.04 0.22 -0.04 1.79 2.11 1dsqA14 LYS 41 HG2 0.05 0.11 -0.24 -0.04 1.46 1.33 1dsqA14 LYS 41 HG3 0.05 0.11 -0.14 -0.04 1.46 1.44 1dsqA14 LYS 41 HD2 -0.01 0.00 -0.01 -0.04 1.69 1.63 1dsqA14 LYS 41 HD3 0.02 -0.08 -0.11 -0.04 1.68 1.47 1dsqA14 LYS 41 HE2 0.00 0.03 -0.10 -0.04 2.99 2.89 1dsqA14 LYS 41 HE3 -0.02 0.01 -0.04 -0.04 2.99 2.89 1dsqA14 ARG 42 H 0.04 0.04 -0.08 -0.55 8.46 7.91 1dsqA14 ARG 42 HA 0.03 0.18 0.33 -0.75 4.34 4.13 1dsqA14 ARG 42 HB2 0.02 0.08 0.05 -0.04 1.90 2.01 1dsqA14 ARG 42 HB3 0.02 -0.03 0.09 -0.04 1.80 1.84 1dsqA14 ARG 42 HG2 0.03 -0.26 -0.07 -0.04 1.67 1.34 1dsqA14 ARG 42 HG3 0.03 0.09 -0.35 -0.04 1.67 1.40 1dsqA14 ARG 42 HD2 0.02 0.01 0.00 -0.04 3.22 3.21 1dsqA14 ARG 42 HD3 0.02 -0.03 -0.02 -0.04 3.22 3.15 1dsqA14 ASP 43 H 0.05 -0.11 -0.68 -0.55 8.40 7.12 1dsqA14 ASP 43 HA 0.05 0.11 0.43 -0.75 4.63 4.46 1dsqA14 ASP 43 HB2 0.13 0.03 0.05 -0.04 2.71 2.88 1dsqA14 ASP 43 HB3 0.08 0.04 0.08 -0.04 2.70 2.86 1dsqA14 CYS 44 H 0.11 0.31 -0.26 -0.55 8.50 8.11 1dsqA14 CYS 44 HA 0.15 -0.02 0.51 -0.75 4.58 4.47 1dsqA14 CYS 44 HB2 0.24 -0.10 -0.06 -0.04 2.97 3.01 1dsqA14 CYS 44 HB3 0.11 0.07 0.05 -0.04 2.97 3.17 1dsqA14 LYS 45 H 0.04 0.05 0.10 -0.55 8.42 8.06 1dsqA14 LYS 45 HA 0.02 -0.08 0.39 -0.75 4.32 3.89 1dsqA14 LYS 45 HB2 0.03 -0.02 0.01 -0.04 1.87 1.84 1dsqA14 LYS 45 HB3 0.04 0.14 -0.17 -0.04 1.79 1.75 1dsqA14 LYS 45 HG2 0.02 -0.15 -0.22 -0.04 1.46 1.07 1dsqA14 LYS 45 HG3 0.01 -0.01 -0.01 -0.04 1.46 1.41 1dsqA14 LYS 45 HD2 0.02 0.01 -0.03 -0.04 1.69 1.65 1dsqA14 LYS 45 HD3 0.02 0.02 -0.04 -0.04 1.68 1.63 1dsqA14 LYS 45 HE2 0.01 -0.06 -0.11 -0.04 2.99 2.79 1dsqA14 LYS 45 HE3 0.01 0.14 -0.05 -0.04 2.99 3.04 1dsqA14 GLU 46 H 0.01 0.06 0.02 -0.55 8.60 8.15 1dsqA14 GLU 46 HA 0.02 0.28 0.35 -0.75 4.29 4.19 1dsqA14 GLU 46 HB2 0.01 0.02 0.05 -0.04 2.09 2.13 1dsqA14 GLU 46 HB3 0.01 0.05 0.05 -0.04 1.99 2.06 1dsqA14 GLU 46 HG2 0.01 -0.21 0.05 -0.04 2.34 2.15 1dsqA14 GLU 46 HG3 0.01 0.03 -0.15 -0.04 2.34 2.18 1dsqA14 GLU 47 H 0.01 -0.03 -0.28 -0.55 8.60 7.75 1dsqA14 GLU 47 HA 0.01 0.26 0.62 -0.75 4.29 4.43 1dsqA14 GLU 47 HB2 0.01 -0.06 0.00 -0.04 2.09 2.00 1dsqA14 GLU 47 HB3 0.01 0.02 0.02 -0.04 1.99 1.99 1dsqA14 GLU 47 HG2 0.00 -0.01 -0.00 -0.04 2.34 2.29 1dsqA14 GLU 47 HG3 0.00 0.05 0.02 -0.04 2.34 2.38