============================================================================= 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 16.229 -2.503 -0.666 -99.200 -91.000 HIS 13 0.900 8.268 -7.980 5.734 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dsqA7 LYS 27 H 0.01 0.17 0.01 -0.55 8.42 8.06 1dsqA7 LYS 27 HA 0.01 -0.10 0.19 -0.75 4.32 3.66 1dsqA7 LYS 27 HB2 0.01 -0.02 0.03 -0.04 1.87 1.85 1dsqA7 LYS 27 HB3 0.01 0.01 -0.12 -0.04 1.79 1.65 1dsqA7 LYS 27 HG2 0.01 0.00 -0.02 -0.04 1.46 1.41 1dsqA7 LYS 27 HG3 0.01 -0.01 0.02 -0.04 1.46 1.43 1dsqA7 LYS 27 HD2 0.01 0.00 0.01 -0.04 1.69 1.67 1dsqA7 LYS 27 HD3 0.01 -0.01 0.01 -0.04 1.68 1.65 1dsqA7 LYS 27 HE2 0.01 0.00 -0.00 -0.04 2.99 2.95 1dsqA7 LYS 27 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.95 1dsqA7 GLY 28 H 0.01 0.11 0.03 -0.55 8.43 8.03 1dsqA7 GLY 28 HA2 0.01 0.05 0.33 -0.51 4.01 3.89 1dsqA7 GLY 28 HA3 0.01 0.01 0.32 -0.51 4.01 3.84 1dsqA7 PRO 29 HA 0.00 0.08 0.56 -0.51 4.44 4.58 1dsqA7 PRO 29 HB2 0.00 -0.17 -0.49 -0.04 2.28 1.58 1dsqA7 PRO 29 HB3 0.01 0.07 -0.00 -0.04 2.02 2.06 1dsqA7 PRO 29 HG2 0.05 -0.12 -0.26 -0.04 2.03 1.66 1dsqA7 PRO 29 HG3 0.03 0.10 -0.04 -0.04 2.03 2.08 1dsqA7 PRO 29 HD2 0.03 -0.05 0.18 -0.04 3.68 3.80 1dsqA7 PRO 29 HD3 0.02 0.22 -0.06 -0.04 3.65 3.79 1dsqA7 VAL 30 H -0.01 0.13 0.23 -0.55 8.24 8.04 1dsqA7 VAL 30 HA -0.07 0.25 0.97 -0.75 4.13 4.53 1dsqA7 VAL 30 HB -0.03 0.05 0.02 -0.04 2.12 2.12 1dsqA7 VAL 30 HG13 0.03 -0.02 0.06 -0.04 0.97 1.00 1dsqA7 VAL 30 HG23 -0.12 0.01 -0.12 -0.04 0.95 0.68 1dsqA7 CYS 31 H -0.18 0.81 0.30 -0.55 8.50 8.89 1dsqA7 CYS 31 HA -0.20 0.01 0.70 -0.75 4.58 4.34 1dsqA7 CYS 31 HB2 -1.33 0.23 -0.15 -0.04 2.97 1.69 1dsqA7 CYS 31 HB3 -0.22 -0.30 0.23 -0.04 2.97 2.63 1dsqA7 PHE 32 H 0.13 0.12 0.20 -0.55 8.34 8.23 1dsqA7 PHE 32 HA -0.04 0.21 0.51 -0.75 4.62 4.55 1dsqA7 PHE 32 HB2 -0.04 -0.09 0.18 -0.04 3.15 3.16 1dsqA7 PHE 32 HB3 -0.02 0.06 0.08 -0.04 3.06 3.13 1dsqA7 PHE 32 HD2 -0.02 0.00 0.06 -0.04 7.28 7.28 1dsqA7 PHE 32 HE2 -0.01 0.01 0.01 -0.04 7.38 7.35 1dsqA7 PHE 32 HZ -0.01 0.01 0.00 -0.04 7.32 7.29 1dsqA7 SER 33 H 0.03 -0.20 -0.60 -0.55 8.46 7.14 1dsqA7 SER 33 HA 0.08 0.30 0.88 -0.75 4.49 4.99 1dsqA7 SER 33 HB2 0.06 -0.10 0.02 -0.04 3.95 3.88 1dsqA7 SER 33 HB3 0.06 0.01 -0.09 -0.04 3.93 3.87 1dsqA7 CYS 34 H 0.02 -0.18 0.02 -0.55 8.50 7.81 1dsqA7 CYS 34 HA 0.02 0.28 0.86 -0.75 4.58 4.99 1dsqA7 CYS 34 HB2 0.05 0.07 0.00 -0.04 2.97 3.05 1dsqA7 CYS 34 HB3 0.07 0.03 -0.01 -0.04 2.97 3.01 1dsqA7 GLY 35 H -0.04 -0.05 0.19 -0.55 8.43 7.97 1dsqA7 GLY 35 HA2 -0.13 0.16 0.38 -0.51 4.01 3.91 1dsqA7 GLY 35 HA3 -0.07 0.16 0.74 -0.51 4.01 4.33 1dsqA7 LYS 36 H -0.01 -0.16 0.15 -0.55 8.42 7.84 1dsqA7 LYS 36 HA 0.01 0.28 0.86 -0.75 4.32 4.72 1dsqA7 LYS 36 HB2 0.14 -0.10 0.01 -0.04 1.87 1.88 1dsqA7 LYS 36 HB3 0.18 0.09 0.07 -0.04 1.79 2.09 1dsqA7 LYS 36 HG2 0.04 0.02 0.07 -0.04 1.46 1.55 1dsqA7 LYS 36 HG3 0.02 0.10 -0.03 -0.04 1.46 1.51 1dsqA7 LYS 36 HD2 0.02 0.04 -0.05 -0.04 1.69 1.66 1dsqA7 LYS 36 HD3 0.05 -0.05 -0.11 -0.04 1.68 1.53 1dsqA7 LYS 36 HE2 0.03 0.03 0.00 -0.04 2.99 3.01 1dsqA7 LYS 36 HE3 0.01 0.01 -0.02 -0.04 2.99 2.96 1dsqA7 THR 37 H 0.06 0.23 0.21 -0.55 8.28 8.23 1dsqA7 THR 37 HA 0.00 0.33 1.09 -0.75 4.39 5.05 1dsqA7 THR 37 HB 0.01 0.01 -0.00 -0.04 4.32 4.30 1dsqA7 THR 37 HG23 -0.01 0.01 -0.27 -0.04 1.22 0.91 1dsqA7 GLY 38 H 0.06 0.57 0.31 -0.55 8.43 8.82 1dsqA7 GLY 38 HA2 0.07 -0.01 0.34 -0.51 4.01 3.90 1dsqA7 GLY 38 HA3 0.10 0.18 0.89 -0.51 4.01 4.67 1dsqA7 HIS 39 H 0.07 0.45 0.08 -0.55 8.41 8.46 1dsqA7 HIS 39 HA 0.01 0.06 0.35 -0.75 4.63 4.30 1dsqA7 HIS 39 HB2 0.01 -0.01 -0.04 -0.04 3.26 3.19 1dsqA7 HIS 39 HB3 0.01 0.31 -0.09 -0.04 3.20 3.38 1dsqA7 HIS 39 HD2 0.02 0.05 -0.26 -0.04 6.97 6.74 1dsqA7 HIS 39 HE1 0.00 -0.05 -0.20 -0.04 7.75 7.46 1dsqA7 ILE 40 H 0.05 0.16 0.08 -0.55 8.25 7.99 1dsqA7 ILE 40 HA -0.07 0.46 0.69 -0.75 4.18 4.51 1dsqA7 ILE 40 HB 0.01 -0.00 0.08 -0.04 1.89 1.94 1dsqA7 ILE 40 HG12 0.01 0.07 0.04 -0.04 1.49 1.57 1dsqA7 ILE 40 HG13 -0.00 -0.04 -0.18 -0.04 1.21 0.94 1dsqA7 ILE 40 HG23 0.01 -0.04 0.12 -0.04 0.93 0.98 1dsqA7 ILE 40 HD13 0.02 0.02 -0.01 -0.04 0.88 0.87 1dsqA7 LYS 41 H 0.01 0.29 0.28 -0.55 8.42 8.45 1dsqA7 LYS 41 HA 0.01 -0.03 0.42 -0.75 4.32 3.97 1dsqA7 LYS 41 HB2 0.05 0.16 0.01 -0.04 1.87 2.05 1dsqA7 LYS 41 HB3 0.12 -0.21 0.23 -0.04 1.79 1.89 1dsqA7 LYS 41 HG2 0.01 -0.10 0.21 -0.04 1.46 1.54 1dsqA7 LYS 41 HG3 -0.00 0.12 0.03 -0.04 1.46 1.57 1dsqA7 LYS 41 HD2 -0.09 0.08 0.02 -0.04 1.69 1.66 1dsqA7 LYS 41 HD3 -0.06 -0.01 0.07 -0.04 1.68 1.64 1dsqA7 LYS 41 HE2 -0.07 0.00 0.08 -0.04 2.99 2.96 1dsqA7 LYS 41 HE3 -0.06 -0.02 0.06 -0.04 2.99 2.94 1dsqA7 ARG 42 H 0.01 0.05 -0.06 -0.55 8.46 7.91 1dsqA7 ARG 42 HA 0.01 0.15 0.34 -0.75 4.34 4.10 1dsqA7 ARG 42 HB2 0.00 -0.11 0.08 -0.04 1.90 1.84 1dsqA7 ARG 42 HB3 0.01 0.06 -0.10 -0.04 1.80 1.73 1dsqA7 ARG 42 HG2 0.00 0.09 0.07 -0.04 1.67 1.79 1dsqA7 ARG 42 HG3 -0.01 -0.03 0.04 -0.04 1.67 1.63 1dsqA7 ARG 42 HD2 -0.01 -0.03 0.02 -0.04 3.22 3.16 1dsqA7 ARG 42 HD3 0.00 0.00 -0.00 -0.04 3.22 3.18 1dsqA7 ASP 43 H 0.03 -0.11 -0.72 -0.55 8.40 7.05 1dsqA7 ASP 43 HA 0.05 0.10 0.45 -0.75 4.63 4.47 1dsqA7 ASP 43 HB2 0.12 0.07 0.09 -0.04 2.71 2.94 1dsqA7 ASP 43 HB3 0.09 0.04 0.06 -0.04 2.70 2.85 1dsqA7 CYS 44 H 0.09 0.32 -0.14 -0.55 8.50 8.22 1dsqA7 CYS 44 HA 0.17 -0.01 0.49 -0.75 4.58 4.47 1dsqA7 CYS 44 HB2 0.20 -0.06 -0.04 -0.04 2.97 3.02 1dsqA7 CYS 44 HB3 0.10 0.05 0.03 -0.04 2.97 3.11 1dsqA7 LYS 45 H 0.06 -0.01 0.11 -0.55 8.42 8.03 1dsqA7 LYS 45 HA 0.03 -0.08 0.33 -0.75 4.32 3.84 1dsqA7 LYS 45 HB2 0.04 0.14 -0.42 -0.04 1.87 1.59 1dsqA7 LYS 45 HB3 0.03 0.05 0.22 -0.04 1.79 2.04 1dsqA7 LYS 45 HG2 0.04 -0.08 -0.03 -0.04 1.46 1.35 1dsqA7 LYS 45 HG3 0.03 0.02 -0.04 -0.04 1.46 1.42 1dsqA7 LYS 45 HD2 0.02 -0.02 -0.04 -0.04 1.69 1.60 1dsqA7 LYS 45 HD3 0.02 -0.01 -0.02 -0.04 1.68 1.62 1dsqA7 LYS 45 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 1dsqA7 LYS 45 HE3 0.02 0.04 -0.02 -0.04 2.99 2.99 1dsqA7 GLU 46 H 0.02 -0.20 0.08 -0.55 8.60 7.96 1dsqA7 GLU 46 HA 0.01 0.27 0.84 -0.75 4.29 4.67 1dsqA7 GLU 46 HB2 0.01 -0.02 -0.02 -0.04 2.09 2.02 1dsqA7 GLU 46 HB3 0.02 0.22 -0.20 -0.04 1.99 1.99 1dsqA7 GLU 46 HG2 0.02 -0.13 0.03 -0.04 2.34 2.21 1dsqA7 GLU 46 HG3 0.01 -0.09 0.01 -0.04 2.34 2.23 1dsqA7 GLU 47 H 0.00 -0.01 0.08 -0.55 8.60 8.13 1dsqA7 GLU 47 HA 0.00 0.24 0.47 -0.75 4.29 4.25 1dsqA7 GLU 47 HB2 -0.01 -0.03 0.10 -0.04 2.09 2.12 1dsqA7 GLU 47 HB3 -0.01 0.02 0.08 -0.04 1.99 2.05 1dsqA7 GLU 47 HG2 -0.00 0.05 0.04 -0.04 2.34 2.39 1dsqA7 GLU 47 HG3 -0.00 0.01 -0.01 -0.04 2.34 2.30