============================================================================= 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 13.382 -6.226 -5.551 -99.200 -91.000 HIS 13 0.900 3.552 -8.359 -10.911 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dsqA12 LYS 27 H 0.00 0.05 0.07 -0.55 8.42 7.99 1dsqA12 LYS 27 HA 0.00 -0.10 0.20 -0.75 4.32 3.67 1dsqA12 LYS 27 HB2 0.00 -0.02 0.04 -0.04 1.87 1.85 1dsqA12 LYS 27 HB3 0.00 -0.02 -0.01 -0.04 1.79 1.72 1dsqA12 LYS 27 HG2 0.00 -0.02 -0.05 -0.04 1.46 1.35 1dsqA12 LYS 27 HG3 -0.00 0.06 0.00 -0.04 1.46 1.48 1dsqA12 LYS 27 HD2 -0.00 -0.01 0.03 -0.04 1.69 1.66 1dsqA12 LYS 27 HD3 -0.00 -0.01 0.00 -0.04 1.68 1.63 1dsqA12 LYS 27 HE2 -0.01 0.00 -0.00 -0.04 2.99 2.94 1dsqA12 LYS 27 HE3 -0.01 -0.01 0.02 -0.04 2.99 2.95 1dsqA12 GLY 28 H 0.00 0.07 0.07 -0.55 8.43 8.02 1dsqA12 GLY 28 HA2 0.01 0.18 0.60 -0.51 4.01 4.28 1dsqA12 GLY 28 HA3 0.01 0.00 0.28 -0.51 4.01 3.79 1dsqA12 PRO 29 HA 0.00 0.12 0.51 -0.51 4.44 4.56 1dsqA12 PRO 29 HB2 0.01 -0.12 -0.45 -0.04 2.28 1.68 1dsqA12 PRO 29 HB3 0.02 0.08 -0.03 -0.04 2.02 2.05 1dsqA12 PRO 29 HG2 0.05 -0.04 -0.40 -0.04 2.03 1.60 1dsqA12 PRO 29 HG3 0.03 0.13 -0.05 -0.04 2.03 2.11 1dsqA12 PRO 29 HD2 0.02 0.02 0.19 -0.04 3.68 3.87 1dsqA12 PRO 29 HD3 0.02 0.25 0.19 -0.04 3.65 4.07 1dsqA12 VAL 30 H -0.01 0.13 0.18 -0.55 8.24 7.99 1dsqA12 VAL 30 HA -0.11 0.27 0.97 -0.75 4.13 4.51 1dsqA12 VAL 30 HB -0.07 0.04 0.02 -0.04 2.12 2.08 1dsqA12 VAL 30 HG13 -0.04 -0.03 0.06 -0.04 0.97 0.92 1dsqA12 VAL 30 HG23 -0.20 0.04 -0.11 -0.04 0.95 0.63 1dsqA12 CYS 31 H -0.22 0.80 0.29 -0.55 8.50 8.83 1dsqA12 CYS 31 HA -0.18 -0.05 0.70 -0.75 4.58 4.29 1dsqA12 CYS 31 HB2 -1.26 0.25 -0.16 -0.04 2.97 1.76 1dsqA12 CYS 31 HB3 -0.28 -0.30 0.21 -0.04 2.97 2.56 1dsqA12 PHE 32 H 0.14 0.04 0.23 -0.55 8.34 8.20 1dsqA12 PHE 32 HA -0.04 0.23 0.55 -0.75 4.62 4.61 1dsqA12 PHE 32 HB2 -0.03 -0.14 0.21 -0.04 3.15 3.14 1dsqA12 PHE 32 HB3 -0.02 0.08 0.14 -0.04 3.06 3.21 1dsqA12 PHE 32 HD2 -0.02 -0.00 0.06 -0.04 7.28 7.28 1dsqA12 PHE 32 HE2 -0.01 0.02 0.01 -0.04 7.38 7.35 1dsqA12 PHE 32 HZ -0.01 0.02 0.00 -0.04 7.32 7.29 1dsqA12 SER 33 H 0.02 -0.22 -0.61 -0.55 8.46 7.11 1dsqA12 SER 33 HA 0.07 0.31 0.93 -0.75 4.49 5.05 1dsqA12 SER 33 HB2 0.06 -0.03 -0.07 -0.04 3.95 3.88 1dsqA12 SER 33 HB3 0.07 -0.09 -0.03 -0.04 3.93 3.83 1dsqA12 CYS 34 H 0.01 -0.22 0.01 -0.55 8.50 7.75 1dsqA12 CYS 34 HA 0.02 0.30 0.88 -0.75 4.58 5.03 1dsqA12 CYS 34 HB2 0.04 0.07 0.00 -0.04 2.97 3.05 1dsqA12 CYS 34 HB3 0.07 0.05 -0.04 -0.04 2.97 3.01 1dsqA12 GLY 35 H -0.07 -0.06 0.16 -0.55 8.43 7.92 1dsqA12 GLY 35 HA2 -0.15 0.17 0.40 -0.51 4.01 3.91 1dsqA12 GLY 35 HA3 -0.08 0.15 0.68 -0.51 4.01 4.25 1dsqA12 LYS 36 H -0.06 -0.16 0.11 -0.55 8.42 7.75 1dsqA12 LYS 36 HA -0.02 0.27 0.82 -0.75 4.32 4.64 1dsqA12 LYS 36 HB2 0.07 -0.02 -0.05 -0.04 1.87 1.83 1dsqA12 LYS 36 HB3 0.20 0.02 -0.02 -0.04 1.79 1.95 1dsqA12 LYS 36 HG2 0.07 0.08 0.08 -0.04 1.46 1.65 1dsqA12 LYS 36 HG3 0.03 0.01 0.16 -0.04 1.46 1.61 1dsqA12 LYS 36 HD2 0.04 -0.02 -0.05 -0.04 1.69 1.63 1dsqA12 LYS 36 HD3 0.02 0.02 0.00 -0.04 1.68 1.68 1dsqA12 LYS 36 HE2 0.01 0.01 -0.24 -0.04 2.99 2.72 1dsqA12 LYS 36 HE3 0.01 0.02 -0.07 -0.04 2.99 2.90 1dsqA12 THR 37 H 0.03 0.24 0.20 -0.55 8.28 8.20 1dsqA12 THR 37 HA -0.04 0.30 1.08 -0.75 4.39 4.98 1dsqA12 THR 37 HB -0.01 -0.00 -0.02 -0.04 4.32 4.25 1dsqA12 THR 37 HG23 -0.03 0.03 -0.23 -0.04 1.22 0.95 1dsqA12 GLY 38 H 0.03 0.67 0.30 -0.55 8.43 8.88 1dsqA12 GLY 38 HA2 0.06 -0.01 0.35 -0.51 4.01 3.90 1dsqA12 GLY 38 HA3 0.11 0.19 0.90 -0.51 4.01 4.70 1dsqA12 HIS 39 H 0.01 0.43 0.05 -0.55 8.41 8.35 1dsqA12 HIS 39 HA 0.01 0.05 0.34 -0.75 4.63 4.28 1dsqA12 HIS 39 HB2 0.01 -0.00 -0.05 -0.04 3.26 3.19 1dsqA12 HIS 39 HB3 0.01 0.32 -0.09 -0.04 3.20 3.39 1dsqA12 HIS 39 HD2 0.02 0.06 -0.30 -0.04 6.97 6.71 1dsqA12 HIS 39 HE1 -0.00 -0.02 -0.19 -0.04 7.75 7.50 1dsqA12 ILE 40 H 0.07 0.17 0.07 -0.55 8.25 8.00 1dsqA12 ILE 40 HA -0.05 0.53 0.68 -0.75 4.18 4.58 1dsqA12 ILE 40 HB 0.03 -0.01 0.09 -0.04 1.89 1.96 1dsqA12 ILE 40 HG12 0.03 0.07 0.04 -0.04 1.49 1.59 1dsqA12 ILE 40 HG13 0.01 -0.04 -0.21 -0.04 1.21 0.92 1dsqA12 ILE 40 HG23 0.04 -0.05 0.13 -0.04 0.93 1.02 1dsqA12 ILE 40 HD13 0.03 0.02 -0.02 -0.04 0.88 0.87 1dsqA12 LYS 41 H 0.06 0.28 0.31 -0.55 8.42 8.51 1dsqA12 LYS 41 HA 0.04 0.01 0.39 -0.75 4.32 4.00 1dsqA12 LYS 41 HB2 0.15 -0.17 0.09 -0.04 1.87 1.90 1dsqA12 LYS 41 HB3 0.09 0.05 0.22 -0.04 1.79 2.12 1dsqA12 LYS 41 HG2 0.02 0.03 -0.19 -0.04 1.46 1.29 1dsqA12 LYS 41 HG3 0.05 0.04 -0.20 -0.04 1.46 1.31 1dsqA12 LYS 41 HD2 0.11 0.06 -0.21 -0.04 1.69 1.61 1dsqA12 LYS 41 HD3 -0.01 0.02 -0.03 -0.04 1.68 1.61 1dsqA12 LYS 41 HE2 0.04 -0.03 -0.09 -0.04 2.99 2.88 1dsqA12 LYS 41 HE3 0.03 0.09 -0.04 -0.04 2.99 3.03 1dsqA12 ARG 42 H 0.03 0.07 -0.07 -0.55 8.46 7.94 1dsqA12 ARG 42 HA 0.02 0.12 0.36 -0.75 4.34 4.09 1dsqA12 ARG 42 HB2 0.01 0.08 0.01 -0.04 1.90 1.96 1dsqA12 ARG 42 HB3 0.01 0.02 0.09 -0.04 1.80 1.88 1dsqA12 ARG 42 HG2 0.01 -0.03 0.05 -0.04 1.67 1.66 1dsqA12 ARG 42 HG3 0.03 -0.19 -0.06 -0.04 1.67 1.41 1dsqA12 ARG 42 HD2 0.02 0.02 -0.09 -0.04 3.22 3.13 1dsqA12 ARG 42 HD3 0.01 0.05 -0.04 -0.04 3.22 3.20 1dsqA12 ASP 43 H 0.05 -0.09 -0.63 -0.55 8.40 7.18 1dsqA12 ASP 43 HA 0.05 0.11 0.49 -0.75 4.63 4.52 1dsqA12 ASP 43 HB2 0.13 0.03 0.07 -0.04 2.71 2.90 1dsqA12 ASP 43 HB3 0.08 0.06 0.10 -0.04 2.70 2.90 1dsqA12 CYS 44 H 0.11 0.28 -0.23 -0.55 8.50 8.11 1dsqA12 CYS 44 HA 0.16 0.06 0.50 -0.75 4.58 4.55 1dsqA12 CYS 44 HB2 0.24 -0.08 -0.08 -0.04 2.97 3.01 1dsqA12 CYS 44 HB3 0.11 0.03 -0.05 -0.04 2.97 3.03 1dsqA12 LYS 45 H 0.05 0.11 0.06 -0.55 8.42 8.09 1dsqA12 LYS 45 HA 0.03 0.11 0.48 -0.75 4.32 4.19 1dsqA12 LYS 45 HB2 0.01 0.00 0.09 -0.04 1.87 1.93 1dsqA12 LYS 45 HB3 0.01 0.05 0.11 -0.04 1.79 1.92 1dsqA12 LYS 45 HG2 0.01 0.01 0.08 -0.04 1.46 1.52 1dsqA12 LYS 45 HG3 0.03 -0.03 0.13 -0.04 1.46 1.55 1dsqA12 LYS 45 HD2 0.01 0.01 0.03 -0.04 1.69 1.70 1dsqA12 LYS 45 HD3 0.01 0.01 0.02 -0.04 1.68 1.68 1dsqA12 LYS 45 HE2 0.01 -0.02 0.01 -0.04 2.99 2.95 1dsqA12 LYS 45 HE3 0.01 0.01 -0.00 -0.04 2.99 2.97 1dsqA12 GLU 46 H 0.03 0.55 0.25 -0.55 8.60 8.88 1dsqA12 GLU 46 HA 0.03 0.06 0.33 -0.75 4.29 3.96 1dsqA12 GLU 46 HB2 0.02 -0.03 0.04 -0.04 2.09 2.08 1dsqA12 GLU 46 HB3 0.03 0.04 0.01 -0.04 1.99 2.03 1dsqA12 GLU 46 HG2 0.02 0.18 0.12 -0.04 2.34 2.62 1dsqA12 GLU 46 HG3 0.02 -0.04 -0.13 -0.04 2.34 2.14 1dsqA12 GLU 47 H 0.02 0.04 -0.40 -0.55 8.60 7.71 1dsqA12 GLU 47 HA 0.01 0.02 0.10 -0.75 4.29 3.67 1dsqA12 GLU 47 HB2 0.01 0.15 -0.50 -0.04 2.09 1.72 1dsqA12 GLU 47 HB3 0.01 0.00 0.06 -0.04 1.99 2.03 1dsqA12 GLU 47 HG2 0.01 -0.05 -0.05 -0.04 2.34 2.21 1dsqA12 GLU 47 HG3 0.01 0.05 -0.10 -0.04 2.34 2.25