============================================================================= 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 -1.914 13.558 -4.881 -99.200 -91.000 HIS 13 0.900 -0.950 10.353 5.787 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dsqA19 LYS 27 H 0.01 0.00 0.07 -0.55 8.42 7.95 1dsqA19 LYS 27 HA 0.01 -0.04 0.13 -0.75 4.32 3.67 1dsqA19 LYS 27 HB2 0.01 -0.03 0.03 -0.04 1.87 1.84 1dsqA19 LYS 27 HB3 0.01 0.02 0.11 -0.04 1.79 1.88 1dsqA19 LYS 27 HG2 0.01 0.01 0.01 -0.04 1.46 1.44 1dsqA19 LYS 27 HG3 0.01 -0.01 0.02 -0.04 1.46 1.44 1dsqA19 LYS 27 HD2 0.01 -0.01 0.01 -0.04 1.69 1.66 1dsqA19 LYS 27 HD3 0.01 -0.01 0.00 -0.04 1.68 1.64 1dsqA19 LYS 27 HE2 0.00 0.00 0.00 -0.04 2.99 2.96 1dsqA19 LYS 27 HE3 0.00 0.00 0.00 -0.04 2.99 2.96 1dsqA19 GLY 28 H 0.01 0.02 0.05 -0.55 8.43 7.97 1dsqA19 GLY 28 HA2 0.01 -0.00 0.32 -0.51 4.01 3.82 1dsqA19 GLY 28 HA3 0.01 0.08 0.36 -0.51 4.01 3.95 1dsqA19 PRO 29 HA 0.02 0.16 0.46 -0.51 4.44 4.57 1dsqA19 PRO 29 HB2 0.02 -0.11 -0.47 -0.04 2.28 1.67 1dsqA19 PRO 29 HB3 0.02 0.09 -0.10 -0.04 2.02 2.00 1dsqA19 PRO 29 HG2 0.04 -0.02 -0.48 -0.04 2.03 1.53 1dsqA19 PRO 29 HG3 0.03 0.12 -0.12 -0.04 2.03 2.02 1dsqA19 PRO 29 HD2 0.02 0.03 0.15 -0.04 3.68 3.83 1dsqA19 PRO 29 HD3 0.02 -0.01 0.03 -0.04 3.65 3.65 1dsqA19 VAL 30 H 0.04 0.15 0.18 -0.55 8.24 8.06 1dsqA19 VAL 30 HA -0.07 0.27 0.96 -0.75 4.13 4.53 1dsqA19 VAL 30 HB -0.00 0.07 0.04 -0.04 2.12 2.19 1dsqA19 VAL 30 HG13 0.20 -0.03 0.07 -0.04 0.97 1.17 1dsqA19 VAL 30 HG23 -0.13 0.03 -0.08 -0.04 0.95 0.72 1dsqA19 CYS 31 H -0.18 0.80 0.30 -0.55 8.50 8.88 1dsqA19 CYS 31 HA -0.03 -0.08 0.72 -0.75 4.58 4.44 1dsqA19 CYS 31 HB2 -0.99 0.26 -0.16 -0.04 2.97 2.03 1dsqA19 CYS 31 HB3 -0.23 -0.30 0.21 -0.04 2.97 2.61 1dsqA19 PHE 32 H 0.26 0.02 0.26 -0.55 8.34 8.32 1dsqA19 PHE 32 HA -0.02 0.22 0.56 -0.75 4.62 4.63 1dsqA19 PHE 32 HB2 -0.01 -0.15 0.21 -0.04 3.15 3.15 1dsqA19 PHE 32 HB3 -0.01 0.09 0.18 -0.04 3.06 3.28 1dsqA19 PHE 32 HD2 -0.02 0.02 0.00 -0.04 7.28 7.24 1dsqA19 PHE 32 HE2 -0.01 0.02 0.00 -0.04 7.38 7.35 1dsqA19 PHE 32 HZ -0.01 0.02 0.00 -0.04 7.32 7.29 1dsqA19 SER 33 H 0.07 -0.22 -0.58 -0.55 8.46 7.17 1dsqA19 SER 33 HA 0.07 0.31 0.95 -0.75 4.49 5.07 1dsqA19 SER 33 HB2 0.10 -0.14 0.07 -0.04 3.95 3.93 1dsqA19 SER 33 HB3 0.07 0.08 -0.08 -0.04 3.93 3.95 1dsqA19 CYS 34 H 0.04 -0.22 0.03 -0.55 8.50 7.80 1dsqA19 CYS 34 HA 0.02 0.30 0.89 -0.75 4.58 5.03 1dsqA19 CYS 34 HB2 0.04 0.07 0.01 -0.04 2.97 3.05 1dsqA19 CYS 34 HB3 0.07 0.05 -0.03 -0.04 2.97 3.02 1dsqA19 GLY 35 H -0.05 -0.06 0.17 -0.55 8.43 7.95 1dsqA19 GLY 35 HA2 -0.14 0.17 0.40 -0.51 4.01 3.93 1dsqA19 GLY 35 HA3 -0.08 0.14 0.67 -0.51 4.01 4.23 1dsqA19 LYS 36 H -0.09 -0.16 0.11 -0.55 8.42 7.73 1dsqA19 LYS 36 HA -0.04 0.28 0.83 -0.75 4.32 4.63 1dsqA19 LYS 36 HB2 0.04 -0.03 -0.05 -0.04 1.87 1.78 1dsqA19 LYS 36 HB3 0.05 0.03 -0.01 -0.04 1.79 1.81 1dsqA19 LYS 36 HG2 0.00 0.03 0.15 -0.04 1.46 1.60 1dsqA19 LYS 36 HG3 0.03 0.04 -0.00 -0.04 1.46 1.48 1dsqA19 LYS 36 HD2 0.11 -0.02 0.01 -0.04 1.69 1.75 1dsqA19 LYS 36 HD3 0.06 0.16 0.15 -0.04 1.68 2.00 1dsqA19 LYS 36 HE2 0.04 0.03 0.05 -0.04 2.99 3.06 1dsqA19 LYS 36 HE3 0.02 -0.01 0.05 -0.04 2.99 3.01 1dsqA19 THR 37 H -0.02 0.23 0.20 -0.55 8.28 8.14 1dsqA19 THR 37 HA -0.09 0.32 1.07 -0.75 4.39 4.93 1dsqA19 THR 37 HB -0.02 0.01 -0.02 -0.04 4.32 4.26 1dsqA19 THR 37 HG23 -0.03 0.01 -0.16 -0.04 1.22 0.99 1dsqA19 GLY 38 H -0.03 0.62 0.27 -0.55 8.43 8.75 1dsqA19 GLY 38 HA2 0.05 -0.05 0.35 -0.51 4.01 3.84 1dsqA19 GLY 38 HA3 0.10 0.20 0.89 -0.51 4.01 4.68 1dsqA19 HIS 39 H -0.11 0.46 0.03 -0.55 8.41 8.25 1dsqA19 HIS 39 HA 0.02 0.04 0.32 -0.75 4.63 4.25 1dsqA19 HIS 39 HB2 0.02 -0.02 -0.05 -0.04 3.26 3.17 1dsqA19 HIS 39 HB3 0.01 0.30 -0.11 -0.04 3.20 3.36 1dsqA19 HIS 39 HD2 0.03 0.12 -0.39 -0.04 6.97 6.68 1dsqA19 HIS 39 HE1 0.01 0.02 -0.16 -0.04 7.75 7.57 1dsqA19 ILE 40 H 0.11 0.15 0.04 -0.55 8.25 7.99 1dsqA19 ILE 40 HA 0.02 0.53 0.62 -0.75 4.18 4.60 1dsqA19 ILE 40 HB 0.04 -0.03 0.06 -0.04 1.89 1.92 1dsqA19 ILE 40 HG12 0.02 0.09 0.02 -0.04 1.49 1.57 1dsqA19 ILE 40 HG13 0.03 -0.03 -0.26 -0.04 1.21 0.91 1dsqA19 ILE 40 HG23 0.02 -0.02 0.11 -0.04 0.93 1.00 1dsqA19 ILE 40 HD13 0.03 0.02 -0.05 -0.04 0.88 0.83 1dsqA19 LYS 41 H 0.10 0.26 0.31 -0.55 8.42 8.53 1dsqA19 LYS 41 HA 0.11 0.02 0.40 -0.75 4.32 4.11 1dsqA19 LYS 41 HB2 0.18 -0.19 0.07 -0.04 1.87 1.89 1dsqA19 LYS 41 HB3 0.08 0.04 0.21 -0.04 1.79 2.08 1dsqA19 LYS 41 HG2 0.06 0.10 -0.24 -0.04 1.46 1.35 1dsqA19 LYS 41 HG3 0.08 0.12 -0.15 -0.04 1.46 1.48 1dsqA19 LYS 41 HD2 0.01 -0.17 -0.06 -0.04 1.69 1.42 1dsqA19 LYS 41 HD3 0.02 0.09 -0.15 -0.04 1.68 1.60 1dsqA19 LYS 41 HE2 0.02 0.08 -0.02 -0.04 2.99 3.02 1dsqA19 LYS 41 HE3 -0.08 -0.06 0.03 -0.04 2.99 2.84 1dsqA19 ARG 42 H 0.03 0.06 -0.10 -0.55 8.46 7.90 1dsqA19 ARG 42 HA 0.02 0.18 0.29 -0.75 4.34 4.08 1dsqA19 ARG 42 HB2 -0.00 -0.03 0.07 -0.04 1.90 1.89 1dsqA19 ARG 42 HB3 0.01 -0.03 -0.08 -0.04 1.80 1.66 1dsqA19 ARG 42 HG2 0.01 0.01 -0.07 -0.04 1.67 1.58 1dsqA19 ARG 42 HG3 0.01 0.08 0.06 -0.04 1.67 1.78 1dsqA19 ARG 42 HD2 -0.01 0.00 0.00 -0.04 3.22 3.18 1dsqA19 ARG 42 HD3 -0.01 -0.03 -0.01 -0.04 3.22 3.13 1dsqA19 ASP 43 H 0.07 -0.07 -0.68 -0.55 8.40 7.18 1dsqA19 ASP 43 HA 0.04 0.09 0.42 -0.75 4.63 4.43 1dsqA19 ASP 43 HB2 0.16 0.04 0.04 -0.04 2.71 2.91 1dsqA19 ASP 43 HB3 0.07 0.03 0.09 -0.04 2.70 2.86 1dsqA19 CYS 44 H 0.13 0.35 -0.37 -0.55 8.50 8.06 1dsqA19 CYS 44 HA 0.01 -0.05 0.49 -0.75 4.58 4.29 1dsqA19 CYS 44 HB2 0.31 -0.12 -0.02 -0.04 2.97 3.10 1dsqA19 CYS 44 HB3 0.12 0.10 0.17 -0.04 2.97 3.32 1dsqA19 LYS 45 H -0.02 0.09 0.18 -0.55 8.42 8.12 1dsqA19 LYS 45 HA -0.01 -0.07 0.30 -0.75 4.32 3.78 1dsqA19 LYS 45 HB2 0.01 -0.10 -0.37 -0.04 1.87 1.37 1dsqA19 LYS 45 HB3 0.01 0.15 0.33 -0.04 1.79 2.25 1dsqA19 LYS 45 HG2 -0.00 -0.05 0.00 -0.04 1.46 1.37 1dsqA19 LYS 45 HG3 0.00 -0.03 -0.01 -0.04 1.46 1.38 1dsqA19 LYS 45 HD2 0.01 -0.01 0.03 -0.04 1.69 1.68 1dsqA19 LYS 45 HD3 0.00 0.07 0.00 -0.04 1.68 1.72 1dsqA19 LYS 45 HE2 0.00 0.04 -0.05 -0.04 2.99 2.94 1dsqA19 LYS 45 HE3 -0.00 -0.04 -0.05 -0.04 2.99 2.87 1dsqA19 GLU 46 H -0.00 -0.05 0.02 -0.55 8.60 8.02 1dsqA19 GLU 46 HA 0.01 0.30 0.94 -0.75 4.29 4.78 1dsqA19 GLU 46 HB2 0.02 0.39 -0.00 -0.04 2.09 2.45 1dsqA19 GLU 46 HB3 0.01 -0.14 0.13 -0.04 1.99 1.95 1dsqA19 GLU 46 HG2 0.00 -0.00 -0.32 -0.04 2.34 1.98 1dsqA19 GLU 46 HG3 0.01 0.03 -0.01 -0.04 2.34 2.33 1dsqA19 GLU 47 H -0.00 0.03 0.07 -0.55 8.60 8.15 1dsqA19 GLU 47 HA -0.00 0.17 0.29 -0.75 4.29 4.00 1dsqA19 GLU 47 HB2 -0.00 0.04 0.07 -0.04 2.09 2.16 1dsqA19 GLU 47 HB3 -0.00 0.01 0.08 -0.04 1.99 2.04 1dsqA19 GLU 47 HG2 -0.01 -0.06 0.07 -0.04 2.34 2.30 1dsqA19 GLU 47 HG3 -0.01 0.04 0.04 -0.04 2.34 2.37