============================================================================= 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 -11.812 -4.570 3.713 -99.200 -91.000 HIS 13 0.900 -4.778 -10.297 -3.472 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dsqA18 LYS 27 H 0.01 0.11 0.03 -0.55 8.42 8.01 1dsqA18 LYS 27 HA 0.01 -0.06 0.14 -0.75 4.32 3.66 1dsqA18 LYS 27 HB2 0.01 -0.01 0.05 -0.04 1.87 1.87 1dsqA18 LYS 27 HB3 0.01 -0.01 0.15 -0.04 1.79 1.89 1dsqA18 LYS 27 HG2 0.01 -0.00 0.02 -0.04 1.46 1.44 1dsqA18 LYS 27 HG3 0.01 -0.01 0.02 -0.04 1.46 1.44 1dsqA18 LYS 27 HD2 0.00 -0.01 0.02 -0.04 1.69 1.67 1dsqA18 LYS 27 HD3 0.00 0.00 0.02 -0.04 1.68 1.66 1dsqA18 LYS 27 HE2 0.00 0.00 0.01 -0.04 2.99 2.96 1dsqA18 LYS 27 HE3 0.00 -0.00 0.00 -0.04 2.99 2.95 1dsqA18 GLY 28 H 0.01 0.16 0.10 -0.55 8.43 8.16 1dsqA18 GLY 28 HA2 0.01 0.01 0.27 -0.51 4.01 3.79 1dsqA18 GLY 28 HA3 0.02 0.22 0.85 -0.51 4.01 4.59 1dsqA18 PRO 29 HA 0.01 0.09 0.54 -0.51 4.44 4.57 1dsqA18 PRO 29 HB2 0.01 -0.12 -0.50 -0.04 2.28 1.62 1dsqA18 PRO 29 HB3 0.02 0.06 -0.04 -0.04 2.02 2.02 1dsqA18 PRO 29 HG2 0.06 -0.04 -0.32 -0.04 2.03 1.69 1dsqA18 PRO 29 HG3 0.03 0.12 -0.05 -0.04 2.03 2.09 1dsqA18 PRO 29 HD2 0.03 0.11 0.20 -0.04 3.68 3.98 1dsqA18 PRO 29 HD3 0.02 0.17 0.16 -0.04 3.65 3.96 1dsqA18 VAL 30 H 0.01 0.11 0.22 -0.55 8.24 8.03 1dsqA18 VAL 30 HA -0.04 0.27 0.97 -0.75 4.13 4.57 1dsqA18 VAL 30 HB 0.01 0.05 0.01 -0.04 2.12 2.15 1dsqA18 VAL 30 HG13 0.10 -0.03 0.07 -0.04 0.97 1.07 1dsqA18 VAL 30 HG23 -0.04 0.04 -0.11 -0.04 0.95 0.80 1dsqA18 CYS 31 H -0.15 0.81 0.28 -0.55 8.50 8.89 1dsqA18 CYS 31 HA -0.19 0.01 0.70 -0.75 4.58 4.34 1dsqA18 CYS 31 HB2 -1.37 0.23 -0.15 -0.04 2.97 1.64 1dsqA18 CYS 31 HB3 -0.22 -0.31 0.22 -0.04 2.97 2.63 1dsqA18 PHE 32 H 0.14 0.11 0.21 -0.55 8.34 8.24 1dsqA18 PHE 32 HA -0.04 0.21 0.53 -0.75 4.62 4.57 1dsqA18 PHE 32 HB2 -0.04 -0.09 0.19 -0.04 3.15 3.17 1dsqA18 PHE 32 HB3 -0.02 0.06 0.09 -0.04 3.06 3.15 1dsqA18 PHE 32 HD2 -0.02 -0.00 0.03 -0.04 7.28 7.24 1dsqA18 PHE 32 HE2 -0.01 0.01 0.01 -0.04 7.38 7.35 1dsqA18 PHE 32 HZ -0.01 0.02 0.01 -0.04 7.32 7.29 1dsqA18 SER 33 H 0.02 -0.20 -0.58 -0.55 8.46 7.15 1dsqA18 SER 33 HA 0.06 0.30 0.91 -0.75 4.49 5.00 1dsqA18 SER 33 HB2 0.05 -0.11 0.07 -0.04 3.95 3.92 1dsqA18 SER 33 HB3 0.05 0.04 -0.09 -0.04 3.93 3.90 1dsqA18 CYS 34 H 0.01 -0.18 0.03 -0.55 8.50 7.81 1dsqA18 CYS 34 HA 0.01 0.28 0.86 -0.75 4.58 4.99 1dsqA18 CYS 34 HB2 0.04 0.07 0.00 -0.04 2.97 3.05 1dsqA18 CYS 34 HB3 0.07 0.02 -0.02 -0.04 2.97 3.00 1dsqA18 GLY 35 H -0.05 -0.05 0.17 -0.55 8.43 7.96 1dsqA18 GLY 35 HA2 -0.12 0.16 0.39 -0.51 4.01 3.93 1dsqA18 GLY 35 HA3 -0.08 0.15 0.70 -0.51 4.01 4.28 1dsqA18 LYS 36 H -0.01 -0.16 0.13 -0.55 8.42 7.83 1dsqA18 LYS 36 HA 0.02 0.28 0.83 -0.75 4.32 4.69 1dsqA18 LYS 36 HB2 0.22 -0.10 0.01 -0.04 1.87 1.96 1dsqA18 LYS 36 HB3 0.14 0.06 0.12 -0.04 1.79 2.06 1dsqA18 LYS 36 HG2 0.03 0.10 -0.08 -0.04 1.46 1.47 1dsqA18 LYS 36 HG3 0.05 -0.02 -0.20 -0.04 1.46 1.25 1dsqA18 LYS 36 HD2 0.05 0.03 0.02 -0.04 1.69 1.75 1dsqA18 LYS 36 HD3 0.02 0.03 -0.02 -0.04 1.68 1.67 1dsqA18 LYS 36 HE2 0.05 -0.04 -0.06 -0.04 2.99 2.89 1dsqA18 LYS 36 HE3 0.03 0.00 -0.04 -0.04 2.99 2.94 1dsqA18 THR 37 H 0.07 0.24 0.18 -0.55 8.28 8.22 1dsqA18 THR 37 HA 0.02 0.27 1.05 -0.75 4.39 4.97 1dsqA18 THR 37 HB 0.02 0.06 -0.10 -0.04 4.32 4.26 1dsqA18 THR 37 HG23 0.01 0.01 -0.30 -0.04 1.22 0.89 1dsqA18 GLY 38 H 0.06 0.65 0.30 -0.55 8.43 8.90 1dsqA18 GLY 38 HA2 0.07 0.00 0.35 -0.51 4.01 3.92 1dsqA18 GLY 38 HA3 0.11 0.18 0.90 -0.51 4.01 4.69 1dsqA18 HIS 39 H 0.07 0.46 0.07 -0.55 8.41 8.46 1dsqA18 HIS 39 HA 0.01 0.05 0.35 -0.75 4.63 4.28 1dsqA18 HIS 39 HB2 0.01 -0.01 -0.04 -0.04 3.26 3.19 1dsqA18 HIS 39 HB3 0.01 0.32 -0.09 -0.04 3.20 3.39 1dsqA18 HIS 39 HD2 0.02 0.06 -0.26 -0.04 6.97 6.74 1dsqA18 HIS 39 HE1 0.01 -0.05 -0.20 -0.04 7.75 7.46 1dsqA18 ILE 40 H 0.05 0.16 0.07 -0.55 8.25 7.98 1dsqA18 ILE 40 HA -0.07 0.49 0.69 -0.75 4.18 4.54 1dsqA18 ILE 40 HB 0.01 0.00 0.08 -0.04 1.89 1.94 1dsqA18 ILE 40 HG12 0.00 0.07 0.04 -0.04 1.49 1.56 1dsqA18 ILE 40 HG13 -0.00 -0.05 -0.19 -0.04 1.21 0.92 1dsqA18 ILE 40 HG23 -0.01 -0.04 0.13 -0.04 0.93 0.96 1dsqA18 ILE 40 HD13 0.02 0.02 -0.02 -0.04 0.88 0.86 1dsqA18 LYS 41 H 0.00 0.28 0.29 -0.55 8.42 8.44 1dsqA18 LYS 41 HA 0.01 -0.00 0.45 -0.75 4.32 4.02 1dsqA18 LYS 41 HB2 0.06 0.16 0.03 -0.04 1.87 2.07 1dsqA18 LYS 41 HB3 0.11 -0.20 0.24 -0.04 1.79 1.90 1dsqA18 LYS 41 HG2 -0.02 -0.12 0.21 -0.04 1.46 1.50 1dsqA18 LYS 41 HG3 -0.01 0.12 0.03 -0.04 1.46 1.56 1dsqA18 LYS 41 HD2 -0.07 0.09 0.02 -0.04 1.69 1.68 1dsqA18 LYS 41 HD3 -0.12 -0.01 0.09 -0.04 1.68 1.60 1dsqA18 LYS 41 HE2 -0.08 -0.01 0.05 -0.04 2.99 2.91 1dsqA18 LYS 41 HE3 -0.19 0.06 0.04 -0.04 2.99 2.86 1dsqA18 ARG 42 H 0.00 0.06 -0.06 -0.55 8.46 7.90 1dsqA18 ARG 42 HA 0.01 0.15 0.31 -0.75 4.34 4.06 1dsqA18 ARG 42 HB2 0.00 -0.07 -0.00 -0.04 1.90 1.79 1dsqA18 ARG 42 HB3 0.01 0.08 -0.00 -0.04 1.80 1.84 1dsqA18 ARG 42 HG2 -0.02 -0.10 0.06 -0.04 1.67 1.57 1dsqA18 ARG 42 HG3 -0.02 0.02 0.03 -0.04 1.67 1.66 1dsqA18 ARG 42 HD2 -0.01 0.03 0.01 -0.04 3.22 3.21 1dsqA18 ARG 42 HD3 -0.00 0.06 0.02 -0.04 3.22 3.26 1dsqA18 ASP 43 H 0.03 -0.09 -0.74 -0.55 8.40 7.06 1dsqA18 ASP 43 HA 0.04 0.12 0.44 -0.75 4.63 4.48 1dsqA18 ASP 43 HB2 0.12 0.08 0.08 -0.04 2.71 2.95 1dsqA18 ASP 43 HB3 0.09 0.06 0.07 -0.04 2.70 2.88 1dsqA18 CYS 44 H 0.09 0.35 -0.17 -0.55 8.50 8.22 1dsqA18 CYS 44 HA 0.17 -0.00 0.52 -0.75 4.58 4.51 1dsqA18 CYS 44 HB2 0.20 -0.07 -0.02 -0.04 2.97 3.04 1dsqA18 CYS 44 HB3 0.10 0.03 0.18 -0.04 2.97 3.24 1dsqA18 LYS 45 H 0.05 0.16 0.01 -0.55 8.42 8.08 1dsqA18 LYS 45 HA 0.03 -0.04 0.38 -0.75 4.32 3.94 1dsqA18 LYS 45 HB2 0.03 0.25 -0.32 -0.04 1.87 1.79 1dsqA18 LYS 45 HB3 0.02 0.02 -0.01 -0.04 1.79 1.79 1dsqA18 LYS 45 HG2 0.02 -0.02 -0.02 -0.04 1.46 1.39 1dsqA18 LYS 45 HG3 0.02 0.01 -0.13 -0.04 1.46 1.31 1dsqA18 LYS 45 HD2 0.02 -0.05 -0.03 -0.04 1.69 1.59 1dsqA18 LYS 45 HD3 0.02 0.15 0.10 -0.04 1.68 1.91 1dsqA18 LYS 45 HE2 0.01 0.00 -0.01 -0.04 2.99 2.96 1dsqA18 LYS 45 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.92 1dsqA18 GLU 46 H 0.02 -0.03 0.06 -0.55 8.60 8.10 1dsqA18 GLU 46 HA 0.01 0.31 1.04 -0.75 4.29 4.89 1dsqA18 GLU 46 HB2 -0.01 0.02 -0.01 -0.04 2.09 2.06 1dsqA18 GLU 46 HB3 0.00 -0.12 0.12 -0.04 1.99 1.95 1dsqA18 GLU 46 HG2 -0.00 -0.01 -0.21 -0.04 2.34 2.08 1dsqA18 GLU 46 HG3 -0.00 0.06 0.01 -0.04 2.34 2.36 1dsqA18 GLU 47 H 0.01 -0.02 0.05 -0.55 8.60 8.09 1dsqA18 GLU 47 HA 0.01 0.30 0.67 -0.75 4.29 4.51 1dsqA18 GLU 47 HB2 0.01 -0.04 0.04 -0.04 2.09 2.06 1dsqA18 GLU 47 HB3 0.01 0.03 0.06 -0.04 1.99 2.05 1dsqA18 GLU 47 HG2 0.00 0.01 0.02 -0.04 2.34 2.33 1dsqA18 GLU 47 HG3 0.00 0.06 0.04 -0.04 2.34 2.40