============================================================================= 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 14.887 1.044 -8.035 -99.200 -91.000 HIS 13 0.900 8.202 10.206 -4.628 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dsqA1 LYS 27 H 0.01 0.03 0.03 -0.55 8.42 7.93 1dsqA1 LYS 27 HA 0.01 -0.11 0.19 -0.75 4.32 3.66 1dsqA1 LYS 27 HB2 0.01 0.01 -0.01 -0.04 1.87 1.84 1dsqA1 LYS 27 HB3 0.01 -0.02 0.04 -0.04 1.79 1.78 1dsqA1 LYS 27 HG2 0.01 -0.01 0.02 -0.04 1.46 1.43 1dsqA1 LYS 27 HG3 0.01 -0.00 0.07 -0.04 1.46 1.49 1dsqA1 LYS 27 HD2 0.01 -0.00 -0.12 -0.04 1.69 1.53 1dsqA1 LYS 27 HD3 0.01 -0.00 -0.05 -0.04 1.68 1.60 1dsqA1 LYS 27 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.95 1dsqA1 LYS 27 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.93 1dsqA1 GLY 28 H 0.01 0.10 0.01 -0.55 8.43 8.01 1dsqA1 GLY 28 HA2 0.01 0.20 0.66 -0.51 4.01 4.38 1dsqA1 GLY 28 HA3 0.02 0.03 0.31 -0.51 4.01 3.86 1dsqA1 PRO 29 HA 0.00 0.11 0.54 -0.51 4.44 4.59 1dsqA1 PRO 29 HB2 0.01 -0.13 -0.44 -0.04 2.28 1.67 1dsqA1 PRO 29 HB3 0.01 0.08 -0.03 -0.04 2.02 2.05 1dsqA1 PRO 29 HG2 0.06 -0.04 -0.39 -0.04 2.03 1.62 1dsqA1 PRO 29 HG3 0.03 0.14 -0.05 -0.04 2.03 2.11 1dsqA1 PRO 29 HD2 0.03 0.04 0.17 -0.04 3.68 3.88 1dsqA1 PRO 29 HD3 0.02 0.22 0.16 -0.04 3.65 4.01 1dsqA1 VAL 30 H 0.00 0.14 0.22 -0.55 8.24 8.05 1dsqA1 VAL 30 HA -0.04 0.25 0.93 -0.75 4.13 4.51 1dsqA1 VAL 30 HB 0.02 0.03 0.05 -0.04 2.12 2.18 1dsqA1 VAL 30 HG13 0.07 -0.02 0.08 -0.04 0.97 1.06 1dsqA1 VAL 30 HG23 0.02 0.03 -0.12 -0.04 0.95 0.84 1dsqA1 CYS 31 H -0.14 0.81 0.31 -0.55 8.50 8.93 1dsqA1 CYS 31 HA -0.17 -0.04 0.71 -0.75 4.58 4.33 1dsqA1 CYS 31 HB2 -1.22 0.24 -0.14 -0.04 2.97 1.81 1dsqA1 CYS 31 HB3 -0.24 -0.31 0.22 -0.04 2.97 2.60 1dsqA1 PHE 32 H 0.14 0.06 0.23 -0.55 8.34 8.21 1dsqA1 PHE 32 HA -0.04 0.21 0.53 -0.75 4.62 4.57 1dsqA1 PHE 32 HB2 -0.04 -0.08 0.18 -0.04 3.15 3.17 1dsqA1 PHE 32 HB3 -0.02 0.05 0.09 -0.04 3.06 3.13 1dsqA1 PHE 32 HD2 -0.02 -0.01 0.02 -0.04 7.28 7.23 1dsqA1 PHE 32 HE2 -0.01 0.02 0.01 -0.04 7.38 7.35 1dsqA1 PHE 32 HZ -0.01 0.02 0.01 -0.04 7.32 7.30 1dsqA1 SER 33 H 0.01 -0.22 -0.60 -0.55 8.46 7.11 1dsqA1 SER 33 HA 0.03 0.30 0.91 -0.75 4.49 4.99 1dsqA1 SER 33 HB2 0.05 -0.11 0.03 -0.04 3.95 3.88 1dsqA1 SER 33 HB3 0.05 0.02 -0.09 -0.04 3.93 3.87 1dsqA1 CYS 34 H 0.00 -0.20 0.02 -0.55 8.50 7.78 1dsqA1 CYS 34 HA 0.00 0.29 0.86 -0.75 4.58 4.98 1dsqA1 CYS 34 HB2 0.04 0.07 0.00 -0.04 2.97 3.04 1dsqA1 CYS 34 HB3 0.06 0.04 -0.03 -0.04 2.97 3.01 1dsqA1 GLY 35 H -0.05 -0.06 0.18 -0.55 8.43 7.95 1dsqA1 GLY 35 HA2 -0.10 0.16 0.39 -0.51 4.01 3.96 1dsqA1 GLY 35 HA3 -0.07 0.16 0.71 -0.51 4.01 4.29 1dsqA1 LYS 36 H -0.03 -0.15 0.13 -0.55 8.42 7.82 1dsqA1 LYS 36 HA 0.01 0.28 0.84 -0.75 4.32 4.70 1dsqA1 LYS 36 HB2 0.11 -0.08 -0.01 -0.04 1.87 1.86 1dsqA1 LYS 36 HB3 0.18 0.08 0.04 -0.04 1.79 2.05 1dsqA1 LYS 36 HG2 0.03 0.09 0.00 -0.04 1.46 1.54 1dsqA1 LYS 36 HG3 0.05 0.02 -0.03 -0.04 1.46 1.45 1dsqA1 LYS 36 HD2 0.08 0.10 0.10 -0.04 1.69 1.93 1dsqA1 LYS 36 HD3 0.04 -0.02 0.12 -0.04 1.68 1.78 1dsqA1 LYS 36 HE2 0.03 -0.01 0.01 -0.04 2.99 2.98 1dsqA1 LYS 36 HE3 0.03 0.02 0.03 -0.04 2.99 3.03 1dsqA1 THR 37 H 0.06 0.24 0.20 -0.55 8.28 8.22 1dsqA1 THR 37 HA -0.00 0.30 1.06 -0.75 4.39 5.00 1dsqA1 THR 37 HB 0.02 -0.04 -0.03 -0.04 4.32 4.23 1dsqA1 THR 37 HG23 0.01 0.03 -0.19 -0.04 1.22 1.03 1dsqA1 GLY 38 H 0.05 0.56 0.28 -0.55 8.43 8.78 1dsqA1 GLY 38 HA2 0.07 -0.01 0.34 -0.51 4.01 3.90 1dsqA1 GLY 38 HA3 0.12 0.19 0.89 -0.51 4.01 4.70 1dsqA1 HIS 39 H 0.04 0.48 0.09 -0.55 8.41 8.48 1dsqA1 HIS 39 HA 0.01 0.04 0.35 -0.75 4.63 4.28 1dsqA1 HIS 39 HB2 0.01 -0.02 -0.04 -0.04 3.26 3.18 1dsqA1 HIS 39 HB3 0.01 0.31 -0.08 -0.04 3.20 3.40 1dsqA1 HIS 39 HD2 0.02 0.05 -0.27 -0.04 6.97 6.72 1dsqA1 HIS 39 HE1 0.01 -0.02 -0.19 -0.04 7.75 7.51 1dsqA1 ILE 40 H 0.05 0.16 0.06 -0.55 8.25 7.97 1dsqA1 ILE 40 HA -0.07 0.53 0.66 -0.75 4.18 4.55 1dsqA1 ILE 40 HB 0.01 -0.01 0.08 -0.04 1.89 1.92 1dsqA1 ILE 40 HG12 -0.01 0.08 0.04 -0.04 1.49 1.56 1dsqA1 ILE 40 HG13 -0.01 -0.06 -0.22 -0.04 1.21 0.88 1dsqA1 ILE 40 HG23 -0.01 -0.04 0.13 -0.04 0.93 0.96 1dsqA1 ILE 40 HD13 0.01 0.02 -0.02 -0.04 0.88 0.86 1dsqA1 LYS 41 H 0.01 0.28 0.30 -0.55 8.42 8.46 1dsqA1 LYS 41 HA 0.03 0.00 0.41 -0.75 4.32 4.01 1dsqA1 LYS 41 HB2 0.15 -0.19 0.11 -0.04 1.87 1.90 1dsqA1 LYS 41 HB3 0.04 0.04 0.23 -0.04 1.79 2.06 1dsqA1 LYS 41 HG2 0.07 0.08 -0.07 -0.04 1.46 1.49 1dsqA1 LYS 41 HG3 0.03 0.08 -0.35 -0.04 1.46 1.18 1dsqA1 LYS 41 HD2 0.06 0.03 -0.04 -0.04 1.69 1.70 1dsqA1 LYS 41 HD3 0.09 -0.04 -0.22 -0.04 1.68 1.47 1dsqA1 LYS 41 HE2 0.04 -0.01 -0.10 -0.04 2.99 2.89 1dsqA1 LYS 41 HE3 0.04 0.11 -0.08 -0.04 2.99 3.02 1dsqA1 ARG 42 H 0.01 0.05 -0.09 -0.55 8.46 7.88 1dsqA1 ARG 42 HA 0.02 0.19 0.31 -0.75 4.34 4.11 1dsqA1 ARG 42 HB2 -0.01 -0.03 0.09 -0.04 1.90 1.91 1dsqA1 ARG 42 HB3 0.01 -0.04 -0.05 -0.04 1.80 1.68 1dsqA1 ARG 42 HG2 0.00 -0.01 -0.02 -0.04 1.67 1.60 1dsqA1 ARG 42 HG3 0.01 0.07 0.05 -0.04 1.67 1.75 1dsqA1 ARG 42 HD2 0.00 0.08 0.04 -0.04 3.22 3.30 1dsqA1 ARG 42 HD3 -0.00 -0.05 0.03 -0.04 3.22 3.15 1dsqA1 ASP 43 H 0.04 -0.08 -0.67 -0.55 8.40 7.14 1dsqA1 ASP 43 HA 0.04 0.10 0.44 -0.75 4.63 4.46 1dsqA1 ASP 43 HB2 0.12 0.05 0.07 -0.04 2.71 2.91 1dsqA1 ASP 43 HB3 0.08 0.05 0.09 -0.04 2.70 2.87 1dsqA1 CYS 44 H 0.10 0.35 -0.25 -0.55 8.50 8.15 1dsqA1 CYS 44 HA 0.17 -0.02 0.53 -0.75 4.58 4.51 1dsqA1 CYS 44 HB2 0.22 -0.09 -0.06 -0.04 2.97 3.00 1dsqA1 CYS 44 HB3 0.11 0.07 0.07 -0.04 2.97 3.18 1dsqA1 LYS 45 H 0.04 0.09 0.14 -0.55 8.42 8.14 1dsqA1 LYS 45 HA 0.02 -0.06 0.34 -0.75 4.32 3.86 1dsqA1 LYS 45 HB2 0.02 -0.00 0.09 -0.04 1.87 1.94 1dsqA1 LYS 45 HB3 0.03 -0.03 0.02 -0.04 1.79 1.77 1dsqA1 LYS 45 HG2 0.05 -0.17 -0.78 -0.04 1.46 0.52 1dsqA1 LYS 45 HG3 0.04 0.21 0.04 -0.04 1.46 1.71 1dsqA1 LYS 45 HD2 0.03 0.02 -0.03 -0.04 1.69 1.67 1dsqA1 LYS 45 HD3 0.03 -0.02 -0.05 -0.04 1.68 1.59 1dsqA1 LYS 45 HE2 0.05 -0.02 -0.12 -0.04 2.99 2.86 1dsqA1 LYS 45 HE3 0.03 0.03 -0.06 -0.04 2.99 2.95 1dsqA1 GLU 46 H 0.02 0.08 -0.16 -0.55 8.60 8.00 1dsqA1 GLU 46 HA 0.02 0.25 0.47 -0.75 4.29 4.28 1dsqA1 GLU 46 HB2 0.02 -0.05 0.03 -0.04 2.09 2.05 1dsqA1 GLU 46 HB3 0.03 0.26 0.07 -0.04 1.99 2.31 1dsqA1 GLU 46 HG2 0.02 0.06 0.05 -0.04 2.34 2.43 1dsqA1 GLU 46 HG3 0.01 -0.14 -0.01 -0.04 2.34 2.16 1dsqA1 GLU 47 H 0.01 -0.01 -0.17 -0.55 8.60 7.89 1dsqA1 GLU 47 HA 0.01 0.31 0.76 -0.75 4.29 4.61 1dsqA1 GLU 47 HB2 0.01 0.03 0.03 -0.04 2.09 2.12 1dsqA1 GLU 47 HB3 0.01 0.02 -0.08 -0.04 1.99 1.89 1dsqA1 GLU 47 HG2 0.01 -0.04 0.03 -0.04 2.34 2.29 1dsqA1 GLU 47 HG3 0.01 0.01 0.02 -0.04 2.34 2.34