============================================================================= 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 -1.891 -14.322 9.062 -99.200 -91.000 HIS 13 0.900 -6.362 -9.208 -0.966 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dsqA20 LYS 27 H 0.00 0.06 0.06 -0.55 8.42 7.98 1dsqA20 LYS 27 HA 0.01 -0.01 0.19 -0.75 4.32 3.76 1dsqA20 LYS 27 HB2 0.00 0.01 -0.01 -0.04 1.87 1.83 1dsqA20 LYS 27 HB3 0.00 -0.00 0.03 -0.04 1.79 1.78 1dsqA20 LYS 27 HG2 -0.00 -0.15 0.02 -0.04 1.46 1.30 1dsqA20 LYS 27 HG3 0.00 0.04 -0.15 -0.04 1.46 1.32 1dsqA20 LYS 27 HD2 -0.00 0.02 -0.03 -0.04 1.69 1.63 1dsqA20 LYS 27 HD3 0.00 0.01 -0.01 -0.04 1.68 1.64 1dsqA20 LYS 27 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.92 1dsqA20 LYS 27 HE3 -0.00 0.00 -0.02 -0.04 2.99 2.93 1dsqA20 GLY 28 H 0.00 0.02 -0.08 -0.55 8.43 7.83 1dsqA20 GLY 28 HA2 0.01 0.16 0.59 -0.51 4.01 4.26 1dsqA20 GLY 28 HA3 0.00 0.03 0.31 -0.51 4.01 3.84 1dsqA20 PRO 29 HA -0.02 0.09 0.55 -0.51 4.44 4.55 1dsqA20 PRO 29 HB2 -0.00 -0.12 -0.45 -0.04 2.28 1.67 1dsqA20 PRO 29 HB3 0.00 0.06 -0.04 -0.04 2.02 2.00 1dsqA20 PRO 29 HG2 0.04 -0.00 -0.50 -0.04 2.03 1.53 1dsqA20 PRO 29 HG3 0.02 0.13 -0.12 -0.04 2.03 2.02 1dsqA20 PRO 29 HD2 0.02 0.10 0.03 -0.04 3.68 3.78 1dsqA20 PRO 29 HD3 0.01 0.17 -0.17 -0.04 3.65 3.62 1dsqA20 VAL 30 H -0.03 0.12 0.21 -0.55 8.24 7.99 1dsqA20 VAL 30 HA -0.07 0.27 0.95 -0.75 4.13 4.53 1dsqA20 VAL 30 HB -0.01 0.06 0.05 -0.04 2.12 2.17 1dsqA20 VAL 30 HG13 -0.01 -0.03 0.09 -0.04 0.97 0.99 1dsqA20 VAL 30 HG23 0.02 0.02 -0.09 -0.04 0.95 0.85 1dsqA20 CYS 31 H -0.16 0.81 0.30 -0.55 8.50 8.90 1dsqA20 CYS 31 HA -0.11 -0.07 0.73 -0.75 4.58 4.37 1dsqA20 CYS 31 HB2 -1.12 0.26 -0.17 -0.04 2.97 1.90 1dsqA20 CYS 31 HB3 -0.24 -0.30 0.22 -0.04 2.97 2.61 1dsqA20 PHE 32 H 0.15 0.03 0.25 -0.55 8.34 8.22 1dsqA20 PHE 32 HA -0.03 0.22 0.56 -0.75 4.62 4.62 1dsqA20 PHE 32 HB2 -0.02 -0.01 0.15 -0.04 3.15 3.22 1dsqA20 PHE 32 HB3 -0.01 -0.02 0.11 -0.04 3.06 3.10 1dsqA20 PHE 32 HD2 -0.01 -0.01 0.03 -0.04 7.28 7.25 1dsqA20 PHE 32 HE2 -0.01 0.02 0.02 -0.04 7.38 7.37 1dsqA20 PHE 32 HZ -0.01 0.02 0.02 -0.04 7.32 7.31 1dsqA20 SER 33 H 0.02 -0.21 -0.56 -0.55 8.46 7.16 1dsqA20 SER 33 HA -0.06 0.30 0.95 -0.75 4.49 4.92 1dsqA20 SER 33 HB2 0.06 -0.14 0.08 -0.04 3.95 3.91 1dsqA20 SER 33 HB3 0.04 0.06 -0.05 -0.04 3.93 3.93 1dsqA20 CYS 34 H 0.01 -0.21 0.04 -0.55 8.50 7.79 1dsqA20 CYS 34 HA -0.01 0.29 0.89 -0.75 4.58 5.00 1dsqA20 CYS 34 HB2 0.04 0.07 0.01 -0.04 2.97 3.05 1dsqA20 CYS 34 HB3 0.06 0.04 -0.02 -0.04 2.97 3.01 1dsqA20 GLY 35 H -0.03 -0.05 0.18 -0.55 8.43 7.99 1dsqA20 GLY 35 HA2 -0.01 0.16 0.40 -0.51 4.01 4.05 1dsqA20 GLY 35 HA3 -0.02 0.15 0.68 -0.51 4.01 4.30 1dsqA20 LYS 36 H -0.05 -0.16 0.12 -0.55 8.42 7.79 1dsqA20 LYS 36 HA 0.00 0.27 0.83 -0.75 4.32 4.68 1dsqA20 LYS 36 HB2 0.07 -0.01 -0.06 -0.04 1.87 1.83 1dsqA20 LYS 36 HB3 0.14 0.01 -0.01 -0.04 1.79 1.88 1dsqA20 LYS 36 HG2 0.04 0.01 0.18 -0.04 1.46 1.64 1dsqA20 LYS 36 HG3 0.05 0.03 0.02 -0.04 1.46 1.52 1dsqA20 LYS 36 HD2 0.19 -0.02 -0.01 -0.04 1.69 1.81 1dsqA20 LYS 36 HD3 0.08 0.16 0.18 -0.04 1.68 2.06 1dsqA20 LYS 36 HE2 0.04 0.02 0.04 -0.04 2.99 3.05 1dsqA20 LYS 36 HE3 0.05 -0.02 0.02 -0.04 2.99 3.00 1dsqA20 THR 37 H 0.02 0.24 0.20 -0.55 8.28 8.19 1dsqA20 THR 37 HA -0.06 0.27 1.06 -0.75 4.39 4.91 1dsqA20 THR 37 HB -0.00 0.02 -0.01 -0.04 4.32 4.28 1dsqA20 THR 37 HG23 -0.00 0.02 -0.17 -0.04 1.22 1.02 1dsqA20 GLY 38 H -0.01 0.59 0.26 -0.55 8.43 8.73 1dsqA20 GLY 38 HA2 0.05 0.01 0.31 -0.51 4.01 3.87 1dsqA20 GLY 38 HA3 0.11 0.19 0.87 -0.51 4.01 4.67 1dsqA20 HIS 39 H -0.07 0.49 0.05 -0.55 8.41 8.34 1dsqA20 HIS 39 HA 0.01 0.04 0.32 -0.75 4.63 4.24 1dsqA20 HIS 39 HB2 0.01 -0.02 -0.05 -0.04 3.26 3.16 1dsqA20 HIS 39 HB3 0.01 0.32 -0.13 -0.04 3.20 3.36 1dsqA20 HIS 39 HD2 0.02 0.09 -0.36 -0.04 6.97 6.67 1dsqA20 HIS 39 HE1 0.01 0.01 -0.17 -0.04 7.75 7.56 1dsqA20 ILE 40 H 0.08 0.16 0.04 -0.55 8.25 7.98 1dsqA20 ILE 40 HA -0.05 0.53 0.64 -0.75 4.18 4.55 1dsqA20 ILE 40 HB 0.03 -0.02 0.07 -0.04 1.89 1.93 1dsqA20 ILE 40 HG12 -0.01 0.07 0.03 -0.04 1.49 1.54 1dsqA20 ILE 40 HG13 -0.02 -0.04 -0.25 -0.04 1.21 0.86 1dsqA20 ILE 40 HG23 0.00 -0.05 0.13 -0.04 0.93 0.98 1dsqA20 ILE 40 HD13 0.02 0.02 -0.03 -0.04 0.88 0.84 1dsqA20 LYS 41 H 0.04 0.26 0.31 -0.55 8.42 8.48 1dsqA20 LYS 41 HA 0.08 0.03 0.42 -0.75 4.32 4.09 1dsqA20 LYS 41 HB2 0.17 -0.17 0.09 -0.04 1.87 1.92 1dsqA20 LYS 41 HB3 0.12 0.04 0.22 -0.04 1.79 2.13 1dsqA20 LYS 41 HG2 0.08 0.04 -0.24 -0.04 1.46 1.30 1dsqA20 LYS 41 HG3 0.08 0.07 -0.14 -0.04 1.46 1.43 1dsqA20 LYS 41 HD2 0.12 0.08 -0.08 -0.04 1.69 1.76 1dsqA20 LYS 41 HD3 0.27 0.05 -0.18 -0.04 1.68 1.78 1dsqA20 LYS 41 HE2 0.32 0.04 0.01 -0.04 2.99 3.32 1dsqA20 LYS 41 HE3 0.11 -0.08 -0.00 -0.04 2.99 2.97 1dsqA20 ARG 42 H 0.05 0.07 -0.10 -0.55 8.46 7.92 1dsqA20 ARG 42 HA 0.04 0.16 0.30 -0.75 4.34 4.08 1dsqA20 ARG 42 HB2 0.02 0.08 0.03 -0.04 1.90 1.99 1dsqA20 ARG 42 HB3 0.02 -0.01 0.08 -0.04 1.80 1.85 1dsqA20 ARG 42 HG2 0.03 -0.27 -0.08 -0.04 1.67 1.32 1dsqA20 ARG 42 HG3 0.03 0.09 -0.33 -0.04 1.67 1.42 1dsqA20 ARG 42 HD2 0.01 0.02 -0.00 -0.04 3.22 3.21 1dsqA20 ARG 42 HD3 0.01 -0.03 -0.02 -0.04 3.22 3.13 1dsqA20 ASP 43 H 0.07 -0.06 -0.64 -0.55 8.40 7.22 1dsqA20 ASP 43 HA 0.05 0.14 0.43 -0.75 4.63 4.49 1dsqA20 ASP 43 HB2 0.15 0.03 0.04 -0.04 2.71 2.89 1dsqA20 ASP 43 HB3 0.08 0.07 0.10 -0.04 2.70 2.90 1dsqA20 CYS 44 H 0.12 0.36 -0.45 -0.55 8.50 7.98 1dsqA20 CYS 44 HA 0.07 -0.01 0.54 -0.75 4.58 4.43 1dsqA20 CYS 44 HB2 0.29 -0.10 -0.01 -0.04 2.97 3.12 1dsqA20 CYS 44 HB3 0.12 0.08 0.26 -0.04 2.97 3.38 1dsqA20 LYS 45 H 0.01 0.33 -0.03 -0.55 8.42 8.18 1dsqA20 LYS 45 HA 0.01 0.03 0.36 -0.75 4.32 3.97 1dsqA20 LYS 45 HB2 0.01 -0.05 0.13 -0.04 1.87 1.93 1dsqA20 LYS 45 HB3 0.03 0.20 -0.08 -0.04 1.79 1.89 1dsqA20 LYS 45 HG2 0.03 0.06 -0.39 -0.04 1.46 1.12 1dsqA20 LYS 45 HG3 0.01 -0.05 0.03 -0.04 1.46 1.41 1dsqA20 LYS 45 HD2 0.02 -0.06 -0.02 -0.04 1.69 1.59 1dsqA20 LYS 45 HD3 0.02 0.16 0.05 -0.04 1.68 1.87 1dsqA20 LYS 45 HE2 0.01 -0.02 0.05 -0.04 2.99 2.99 1dsqA20 LYS 45 HE3 0.01 -0.04 0.01 -0.04 2.99 2.93 1dsqA20 GLU 46 H -0.02 -0.05 0.10 -0.55 8.60 8.09 1dsqA20 GLU 46 HA -0.01 0.16 0.57 -0.75 4.29 4.26 1dsqA20 GLU 46 HB2 -0.01 0.00 0.03 -0.04 2.09 2.07 1dsqA20 GLU 46 HB3 -0.01 0.16 -0.02 -0.04 1.99 2.09 1dsqA20 GLU 46 HG2 -0.02 -0.09 -0.00 -0.04 2.34 2.18 1dsqA20 GLU 46 HG3 -0.04 -0.01 0.03 -0.04 2.34 2.27 1dsqA20 GLU 47 H -0.05 0.05 0.09 -0.55 8.60 8.14 1dsqA20 GLU 47 HA -0.06 0.05 0.20 -0.75 4.29 3.72 1dsqA20 GLU 47 HB2 -0.02 -0.05 -0.17 -0.04 2.09 1.80 1dsqA20 GLU 47 HB3 -0.02 0.26 0.02 -0.04 1.99 2.21 1dsqA20 GLU 47 HG2 -0.02 0.04 0.05 -0.04 2.34 2.36 1dsqA20 GLU 47 HG3 -0.03 -0.02 0.04 -0.04 2.34 2.29