============================================================================= 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 -3.483 6.800 -13.633 -99.200 -91.000 HIS 13 0.900 -6.144 6.721 -2.429 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dsqA2 LYS 27 H 0.01 0.14 0.00 -0.55 8.42 8.02 1dsqA2 LYS 27 HA 0.00 -0.08 0.08 -0.75 4.32 3.57 1dsqA2 LYS 27 HB2 0.00 -0.01 0.08 -0.04 1.87 1.91 1dsqA2 LYS 27 HB3 -0.00 0.00 0.08 -0.04 1.79 1.83 1dsqA2 LYS 27 HG2 0.01 -0.01 0.00 -0.04 1.46 1.42 1dsqA2 LYS 27 HG3 0.00 0.00 0.01 -0.04 1.46 1.44 1dsqA2 LYS 27 HD2 -0.00 0.01 -0.01 -0.04 1.69 1.65 1dsqA2 LYS 27 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.61 1dsqA2 LYS 27 HE2 0.00 0.00 0.00 -0.04 2.99 2.95 1dsqA2 LYS 27 HE3 -0.00 0.00 0.00 -0.04 2.99 2.95 1dsqA2 GLY 28 H 0.01 0.04 -0.04 -0.55 8.43 7.89 1dsqA2 GLY 28 HA2 -0.00 0.15 0.64 -0.51 4.01 4.29 1dsqA2 GLY 28 HA3 0.00 0.04 0.29 -0.51 4.01 3.84 1dsqA2 PRO 29 HA -0.01 0.13 0.56 -0.51 4.44 4.60 1dsqA2 PRO 29 HB2 -0.01 -0.11 -0.48 -0.04 2.28 1.65 1dsqA2 PRO 29 HB3 0.01 0.08 -0.03 -0.04 2.02 2.04 1dsqA2 PRO 29 HG2 0.05 -0.04 -0.33 -0.04 2.03 1.66 1dsqA2 PRO 29 HG3 0.03 0.14 -0.06 -0.04 2.03 2.10 1dsqA2 PRO 29 HD2 0.02 -0.02 0.20 -0.04 3.68 3.83 1dsqA2 PRO 29 HD3 0.01 0.23 0.12 -0.04 3.65 3.97 1dsqA2 VAL 30 H -0.05 0.14 0.22 -0.55 8.24 8.00 1dsqA2 VAL 30 HA -0.11 0.26 1.00 -0.75 4.13 4.52 1dsqA2 VAL 30 HB -0.10 0.06 0.02 -0.04 2.12 2.07 1dsqA2 VAL 30 HG13 -0.13 -0.03 0.07 -0.04 0.97 0.85 1dsqA2 VAL 30 HG23 -0.21 0.03 -0.12 -0.04 0.95 0.61 1dsqA2 CYS 31 H -0.22 0.81 0.30 -0.55 8.50 8.84 1dsqA2 CYS 31 HA -0.23 -0.00 0.72 -0.75 4.58 4.31 1dsqA2 CYS 31 HB2 -1.36 0.22 -0.14 -0.04 2.97 1.64 1dsqA2 CYS 31 HB3 -0.24 -0.29 0.23 -0.04 2.97 2.62 1dsqA2 PHE 32 H 0.10 0.09 0.22 -0.55 8.34 8.20 1dsqA2 PHE 32 HA -0.04 0.22 0.54 -0.75 4.62 4.58 1dsqA2 PHE 32 HB2 -0.04 -0.11 0.20 -0.04 3.15 3.16 1dsqA2 PHE 32 HB3 -0.02 0.06 0.11 -0.04 3.06 3.17 1dsqA2 PHE 32 HD2 -0.02 -0.00 0.08 -0.04 7.28 7.30 1dsqA2 PHE 32 HE2 -0.01 0.02 0.01 -0.04 7.38 7.36 1dsqA2 PHE 32 HZ -0.01 0.02 0.01 -0.04 7.32 7.29 1dsqA2 SER 33 H 0.03 -0.22 -0.58 -0.55 8.46 7.15 1dsqA2 SER 33 HA 0.08 0.30 0.92 -0.75 4.49 5.04 1dsqA2 SER 33 HB2 0.06 -0.08 0.04 -0.04 3.95 3.92 1dsqA2 SER 33 HB3 0.07 -0.02 -0.04 -0.04 3.93 3.90 1dsqA2 CYS 34 H 0.03 -0.21 0.03 -0.55 8.50 7.80 1dsqA2 CYS 34 HA 0.04 0.30 0.87 -0.75 4.58 5.04 1dsqA2 CYS 34 HB2 0.05 0.08 0.01 -0.04 2.97 3.07 1dsqA2 CYS 34 HB3 0.08 0.10 -0.01 -0.04 2.97 3.09 1dsqA2 GLY 35 H -0.04 -0.06 0.18 -0.55 8.43 7.97 1dsqA2 GLY 35 HA2 -0.11 0.16 0.40 -0.51 4.01 3.94 1dsqA2 GLY 35 HA3 -0.05 0.16 0.71 -0.51 4.01 4.32 1dsqA2 LYS 36 H -0.02 -0.16 0.13 -0.55 8.42 7.81 1dsqA2 LYS 36 HA 0.00 0.28 0.83 -0.75 4.32 4.68 1dsqA2 LYS 36 HB2 0.12 -0.06 -0.01 -0.04 1.87 1.87 1dsqA2 LYS 36 HB3 0.22 0.05 0.02 -0.04 1.79 2.03 1dsqA2 LYS 36 HG2 0.03 -0.00 0.13 -0.04 1.46 1.58 1dsqA2 LYS 36 HG3 0.03 0.06 -0.05 -0.04 1.46 1.46 1dsqA2 LYS 36 HD2 0.07 0.01 0.01 -0.04 1.69 1.74 1dsqA2 LYS 36 HD3 0.03 0.03 0.04 -0.04 1.68 1.73 1dsqA2 LYS 36 HE2 0.04 -0.02 -0.04 -0.04 2.99 2.93 1dsqA2 LYS 36 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.94 1dsqA2 THR 37 H 0.05 0.24 0.20 -0.55 8.28 8.23 1dsqA2 THR 37 HA -0.02 0.30 1.09 -0.75 4.39 5.01 1dsqA2 THR 37 HB -0.01 -0.04 -0.02 -0.04 4.32 4.22 1dsqA2 THR 37 HG23 -0.02 0.02 -0.18 -0.04 1.22 0.99 1dsqA2 GLY 38 H 0.04 0.65 0.33 -0.55 8.43 8.90 1dsqA2 GLY 38 HA2 0.06 -0.01 0.35 -0.51 4.01 3.90 1dsqA2 GLY 38 HA3 0.10 0.20 0.91 -0.51 4.01 4.71 1dsqA2 HIS 39 H 0.04 0.42 0.07 -0.55 8.41 8.39 1dsqA2 HIS 39 HA 0.01 0.06 0.35 -0.75 4.63 4.28 1dsqA2 HIS 39 HB2 0.01 -0.01 -0.04 -0.04 3.26 3.19 1dsqA2 HIS 39 HB3 0.00 0.32 -0.09 -0.04 3.20 3.39 1dsqA2 HIS 39 HD2 0.01 0.04 -0.25 -0.04 6.97 6.73 1dsqA2 HIS 39 HE1 -0.00 -0.03 -0.19 -0.04 7.75 7.48 1dsqA2 ILE 40 H 0.05 0.16 0.07 -0.55 8.25 7.99 1dsqA2 ILE 40 HA -0.08 0.51 0.72 -0.75 4.18 4.57 1dsqA2 ILE 40 HB 0.02 -0.00 0.08 -0.04 1.89 1.95 1dsqA2 ILE 40 HG12 0.01 0.08 0.04 -0.04 1.49 1.58 1dsqA2 ILE 40 HG13 -0.01 -0.05 -0.19 -0.04 1.21 0.92 1dsqA2 ILE 40 HG23 0.03 -0.04 0.13 -0.04 0.93 1.01 1dsqA2 ILE 40 HD13 0.02 0.02 -0.02 -0.04 0.88 0.86 1dsqA2 LYS 41 H 0.03 0.29 0.30 -0.55 8.42 8.48 1dsqA2 LYS 41 HA 0.02 -0.00 0.45 -0.75 4.32 4.03 1dsqA2 LYS 41 HB2 0.05 0.18 0.01 -0.04 1.87 2.08 1dsqA2 LYS 41 HB3 0.14 -0.22 0.21 -0.04 1.79 1.88 1dsqA2 LYS 41 HG2 0.05 -0.18 0.24 -0.04 1.46 1.54 1dsqA2 LYS 41 HG3 0.02 0.12 0.06 -0.04 1.46 1.62 1dsqA2 LYS 41 HD2 -0.00 0.09 0.06 -0.04 1.69 1.80 1dsqA2 LYS 41 HD3 0.25 0.00 0.14 -0.04 1.68 2.02 1dsqA2 LYS 41 HE2 -0.01 -0.02 0.05 -0.04 2.99 2.98 1dsqA2 LYS 41 HE3 -0.12 0.07 0.04 -0.04 2.99 2.94 1dsqA2 ARG 42 H 0.03 0.07 -0.06 -0.55 8.46 7.94 1dsqA2 ARG 42 HA 0.02 0.15 0.32 -0.75 4.34 4.07 1dsqA2 ARG 42 HB2 0.02 -0.10 0.05 -0.04 1.90 1.83 1dsqA2 ARG 42 HB3 0.02 0.07 -0.07 -0.04 1.80 1.79 1dsqA2 ARG 42 HG2 0.01 0.07 0.04 -0.04 1.67 1.75 1dsqA2 ARG 42 HG3 0.01 -0.05 0.04 -0.04 1.67 1.63 1dsqA2 ARG 42 HD2 0.00 -0.00 0.01 -0.04 3.22 3.19 1dsqA2 ARG 42 HD3 0.01 0.00 -0.01 -0.04 3.22 3.18 1dsqA2 ASP 43 H 0.04 -0.08 -0.72 -0.55 8.40 7.08 1dsqA2 ASP 43 HA 0.05 0.12 0.45 -0.75 4.63 4.49 1dsqA2 ASP 43 HB2 0.12 0.06 0.09 -0.04 2.71 2.94 1dsqA2 ASP 43 HB3 0.09 0.06 0.07 -0.04 2.70 2.88 1dsqA2 CYS 44 H 0.09 0.37 -0.15 -0.55 8.50 8.27 1dsqA2 CYS 44 HA 0.17 -0.02 0.53 -0.75 4.58 4.50 1dsqA2 CYS 44 HB2 0.20 -0.05 -0.02 -0.04 2.97 3.07 1dsqA2 CYS 44 HB3 0.10 0.06 0.18 -0.04 2.97 3.26 1dsqA2 LYS 45 H 0.05 0.15 0.05 -0.55 8.42 8.11 1dsqA2 LYS 45 HA 0.03 0.10 0.54 -0.75 4.32 4.24 1dsqA2 LYS 45 HB2 0.02 -0.03 0.10 -0.04 1.87 1.92 1dsqA2 LYS 45 HB3 0.03 0.18 -0.27 -0.04 1.79 1.69 1dsqA2 LYS 45 HG2 0.02 0.10 -0.08 -0.04 1.46 1.46 1dsqA2 LYS 45 HG3 0.02 -0.04 0.06 -0.04 1.46 1.47 1dsqA2 LYS 45 HD2 0.01 -0.03 0.07 -0.04 1.69 1.71 1dsqA2 LYS 45 HD3 0.01 -0.02 0.12 -0.04 1.68 1.75 1dsqA2 LYS 45 HE2 0.01 -0.03 0.02 -0.04 2.99 2.95 1dsqA2 LYS 45 HE3 0.01 0.05 0.00 -0.04 2.99 3.02 1dsqA2 GLU 46 H 0.03 -0.01 -0.03 -0.55 8.60 8.04 1dsqA2 GLU 46 HA 0.01 0.15 0.44 -0.75 4.29 4.13 1dsqA2 GLU 46 HB2 -0.00 0.03 0.02 -0.04 2.09 2.10 1dsqA2 GLU 46 HB3 0.00 0.25 0.04 -0.04 1.99 2.25 1dsqA2 GLU 46 HG2 -0.00 -0.22 -0.14 -0.04 2.34 1.93 1dsqA2 GLU 46 HG3 -0.01 -0.03 -0.06 -0.04 2.34 2.19 1dsqA2 GLU 47 H 0.02 -0.00 0.01 -0.55 8.60 8.08 1dsqA2 GLU 47 HA 0.02 0.17 0.21 -0.75 4.29 3.94 1dsqA2 GLU 47 HB2 0.00 0.25 -0.18 -0.04 2.09 2.12 1dsqA2 GLU 47 HB3 -0.01 -0.02 -0.09 -0.04 1.99 1.83 1dsqA2 GLU 47 HG2 0.01 -0.03 0.02 -0.04 2.34 2.30 1dsqA2 GLU 47 HG3 0.01 0.03 0.07 -0.04 2.34 2.40