============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. TYR 13 0.840 4.511 -1.870 4.690 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1omgA11 CYS 1 HA -0.02 0.03 0.22 -0.75 4.58 4.05 1omgA11 CYS 1 HB2 0.03 -0.33 0.15 -0.04 2.97 2.78 1omgA11 CYS 1 HB3 -0.01 0.07 -0.33 -0.04 2.97 2.66 1omgA11 LYS 2 H 0.02 0.35 0.29 -0.55 8.42 8.53 1omgA11 LYS 2 HA 0.01 0.22 0.80 -0.75 4.32 4.60 1omgA11 LYS 2 HB2 0.01 -0.00 0.01 -0.04 1.87 1.85 1omgA11 LYS 2 HB3 0.01 -0.03 0.10 -0.04 1.79 1.83 1omgA11 LYS 2 HG2 0.00 0.21 -0.57 -0.04 1.46 1.06 1omgA11 LYS 2 HG3 0.00 0.05 -0.18 -0.04 1.46 1.30 1omgA11 LYS 2 HD2 0.00 -0.07 -0.05 -0.04 1.69 1.53 1omgA11 LYS 2 HD3 0.00 0.03 -0.06 -0.04 1.68 1.61 1omgA11 LYS 2 HE2 -0.01 0.05 -0.06 -0.04 2.99 2.93 1omgA11 LYS 2 HE3 -0.00 0.01 -0.06 -0.04 2.99 2.89 1omgA11 GLY 3 H 0.01 0.19 0.01 -0.55 8.43 8.10 1omgA11 GLY 3 HA2 0.03 0.09 0.81 -0.51 4.01 4.42 1omgA11 GLY 3 HA3 0.02 0.03 0.37 -0.51 4.01 3.92 1omgA11 LYS 4 H 0.01 0.15 0.16 -0.55 8.42 8.18 1omgA11 LYS 4 HA 0.01 0.13 0.56 -0.75 4.32 4.27 1omgA11 LYS 4 HB2 0.01 -0.03 0.18 -0.04 1.87 1.99 1omgA11 LYS 4 HB3 0.01 0.05 -0.02 -0.04 1.79 1.79 1omgA11 LYS 4 HG2 0.01 0.02 0.04 -0.04 1.46 1.48 1omgA11 LYS 4 HG3 0.01 0.08 0.09 -0.04 1.46 1.60 1omgA11 LYS 4 HD2 0.01 -0.05 0.04 -0.04 1.69 1.64 1omgA11 LYS 4 HD3 0.00 0.03 0.03 -0.04 1.68 1.71 1omgA11 LYS 4 HE2 0.00 0.03 0.00 -0.04 2.99 2.98 1omgA11 LYS 4 HE3 0.00 -0.05 0.00 -0.04 2.99 2.91 1omgA11 GLY 5 H 0.01 0.38 0.19 -0.55 8.43 8.46 1omgA11 GLY 5 HA2 0.01 0.01 0.32 -0.51 4.01 3.84 1omgA11 GLY 5 HA3 0.01 0.17 0.64 -0.51 4.01 4.32 1omgA11 ALA 6 H 0.01 0.20 -0.31 -0.55 8.40 7.76 1omgA11 ALA 6 HA 0.01 0.15 0.67 -0.75 4.34 4.42 1omgA11 ALA 6 HB3 0.01 0.07 -0.09 -0.04 1.41 1.36 1omgA11 LYS 7 H 0.01 0.17 0.15 -0.55 8.42 8.20 1omgA11 LYS 7 HA 0.01 0.16 0.77 -0.75 4.32 4.51 1omgA11 LYS 7 HB2 0.01 0.10 0.12 -0.04 1.87 2.05 1omgA11 LYS 7 HB3 0.00 -0.03 0.15 -0.04 1.79 1.87 1omgA11 LYS 7 HG2 0.00 -0.08 0.22 -0.04 1.46 1.56 1omgA11 LYS 7 HG3 0.00 0.01 0.14 -0.04 1.46 1.56 1omgA11 LYS 7 HD2 -0.00 -0.01 0.05 -0.04 1.69 1.69 1omgA11 LYS 7 HD3 0.00 0.01 0.04 -0.04 1.68 1.69 1omgA11 LYS 7 HE2 0.00 -0.00 0.04 -0.04 2.99 2.99 1omgA11 LYS 7 HE3 0.00 0.00 0.10 -0.04 2.99 3.05 1omgA11 CYS 8 H 0.02 0.13 -0.28 -0.55 8.50 7.81 1omgA11 CYS 8 HA 0.01 0.28 0.74 -0.75 4.58 4.85 1omgA11 CYS 8 HB2 0.05 -0.15 0.10 -0.04 2.97 2.93 1omgA11 CYS 8 HB3 0.03 0.05 -0.25 -0.04 2.97 2.77 1omgA11 SER 9 H 0.04 0.32 -0.25 -0.55 8.46 8.02 1omgA11 SER 9 HA 0.03 0.14 0.77 -0.75 4.49 4.68 1omgA11 SER 9 HB2 0.02 -0.01 0.00 -0.04 3.95 3.92 1omgA11 SER 9 HB3 0.02 -0.07 0.00 -0.04 3.93 3.85 1omgA11 ARG 10 H 0.03 0.16 0.02 -0.55 8.46 8.12 1omgA11 ARG 10 HA 0.05 0.10 0.30 -0.75 4.34 4.03 1omgA11 ARG 10 HB2 0.02 -0.08 0.12 -0.04 1.90 1.92 1omgA11 ARG 10 HB3 0.02 0.06 -0.01 -0.04 1.80 1.83 1omgA11 ARG 10 HG2 0.02 0.12 0.16 -0.04 1.67 1.93 1omgA11 ARG 10 HG3 0.01 -0.05 0.12 -0.04 1.67 1.70 1omgA11 ARG 10 HD2 0.01 -0.01 0.13 -0.04 3.22 3.31 1omgA11 ARG 10 HD3 0.01 0.08 0.16 -0.04 3.22 3.42 1omgA11 LEU 11 H 0.05 -0.13 -0.70 -0.55 8.37 7.04 1omgA11 LEU 11 HA 0.07 0.19 0.73 -0.75 4.35 4.59 1omgA11 LEU 11 HB2 0.03 -0.08 0.03 -0.04 1.64 1.57 1omgA11 LEU 11 HB3 0.03 0.03 -0.05 -0.04 1.64 1.61 1omgA11 LEU 11 HG 0.04 0.05 0.05 -0.04 1.64 1.73 1omgA11 LEU 11 HD13 0.03 -0.00 -0.06 -0.04 0.93 0.85 1omgA11 LEU 11 HD23 0.02 -0.00 -0.02 -0.04 0.89 0.84 1omgA11 MET 12 H 0.04 -0.11 -0.09 -0.55 8.47 7.76 1omgA11 MET 12 HA -0.04 0.25 0.74 -0.75 4.52 4.72 1omgA11 MET 12 HB2 -0.01 -0.09 0.07 -0.04 2.15 2.08 1omgA11 MET 12 HB3 -0.03 -0.03 0.18 -0.04 2.03 2.10 1omgA11 MET 12 HG2 -0.06 0.02 0.02 -0.04 2.63 2.57 1omgA11 MET 12 HG3 -0.05 0.09 0.01 -0.04 2.56 2.57 1omgA11 MET 12 HE3 -0.03 0.01 -0.01 -0.04 2.10 2.03 1omgA11 TYR 13 H 0.25 0.27 -0.64 -0.55 8.29 7.62 1omgA11 TYR 13 HA 0.00 -0.24 0.27 -0.75 4.56 3.83 1omgA11 TYR 13 HB2 0.00 -0.05 -0.10 -0.04 3.06 2.87 1omgA11 TYR 13 HB3 0.00 0.10 -0.07 -0.04 2.98 2.97 1omgA11 TYR 13 HD2 0.00 -0.01 -0.12 -0.04 7.15 6.98 1omgA11 TYR 13 HE2 0.00 0.11 -0.00 -0.04 6.85 6.91 1omgA11 ASP 14 H 0.02 0.01 0.12 -0.55 8.40 8.01 1omgA11 ASP 14 HA -0.22 0.27 0.75 -0.75 4.63 4.68 1omgA11 ASP 14 HB2 -0.04 0.02 0.10 -0.04 2.71 2.74 1omgA11 ASP 14 HB3 -0.02 -0.08 0.04 -0.04 2.70 2.60 1omgA11 CYS 15 H 0.22 0.05 -0.36 -0.55 8.50 7.86 1omgA11 CYS 15 HA 0.06 0.02 0.71 -0.75 4.58 4.62 1omgA11 CYS 15 HB2 0.15 0.06 -0.04 -0.04 2.97 3.10 1omgA11 CYS 15 HB3 0.09 -0.19 -0.08 -0.04 2.97 2.75 1omgA11 CYS 16 H 0.06 0.51 0.20 -0.55 8.50 8.72 1omgA11 CYS 16 HA 0.10 0.12 0.39 -0.75 4.58 4.44 1omgA11 CYS 16 HB2 0.04 -0.10 0.09 -0.04 2.97 2.95 1omgA11 CYS 16 HB3 0.04 0.00 0.01 -0.04 2.97 2.98 1omgA11 THR 17 H 0.05 0.07 -0.13 -0.55 8.28 7.72 1omgA11 THR 17 HA 0.00 0.23 0.60 -0.75 4.39 4.47 1omgA11 THR 17 HB 0.00 -0.01 0.19 -0.04 4.32 4.46 1omgA11 THR 17 HG23 0.01 0.02 -0.10 -0.04 1.22 1.12 1omgA11 GLY 18 H 0.04 0.17 -0.26 -0.55 8.43 7.83 1omgA11 GLY 18 HA2 0.00 0.24 0.86 -0.51 4.01 4.60 1omgA11 GLY 18 HA3 0.02 -0.10 0.30 -0.51 4.01 3.72 1omgA11 SER 19 H 0.02 0.00 0.07 -0.55 8.46 8.00 1omgA11 SER 19 HA -0.03 0.31 0.81 -0.75 4.49 4.83 1omgA11 SER 19 HB2 -0.01 0.05 -0.10 -0.04 3.95 3.85 1omgA11 SER 19 HB3 0.00 -0.08 0.05 -0.04 3.93 3.86 1omgA11 CYS 20 H 0.00 0.17 -0.02 -0.55 8.50 8.11 1omgA11 CYS 20 HA 0.03 0.34 0.41 -0.75 4.58 4.61 1omgA11 CYS 20 HB2 0.08 0.16 -0.55 -0.04 2.97 2.62 1omgA11 CYS 20 HB3 0.05 -0.03 -0.10 -0.04 2.97 2.84 1omgA11 ARG 21 H 0.02 0.64 0.25 -0.55 8.46 8.81 1omgA11 ARG 21 HA 0.01 0.13 0.86 -0.75 4.34 4.58 1omgA11 ARG 21 HB2 0.00 0.08 -0.06 -0.04 1.90 1.89 1omgA11 ARG 21 HB3 0.01 -0.01 0.07 -0.04 1.80 1.82 1omgA11 ARG 21 HG2 0.01 -0.01 -0.09 -0.04 1.67 1.53 1omgA11 ARG 21 HG3 0.00 0.04 0.02 -0.04 1.67 1.69 1omgA11 ARG 21 HD2 0.00 -0.02 -0.12 -0.04 3.22 3.04 1omgA11 ARG 21 HD3 0.00 0.03 -0.08 -0.04 3.22 3.13 1omgA11 SER 22 H 0.01 0.21 0.15 -0.55 8.46 8.28 1omgA11 SER 22 HA 0.01 0.06 0.37 -0.75 4.49 4.17 1omgA11 SER 22 HB2 0.01 -0.05 -0.43 -0.04 3.95 3.44 1omgA11 SER 22 HB3 0.01 0.06 0.22 -0.04 3.93 4.18 1omgA11 GLY 23 H 0.01 -0.11 -0.66 -0.55 8.43 7.13 1omgA11 GLY 23 HA2 0.01 0.23 0.34 -0.51 4.01 4.08 1omgA11 GLY 23 HA3 0.01 0.20 0.84 -0.51 4.01 4.55 1omgA11 LYS 24 H 0.01 0.12 -0.11 -0.55 8.42 7.88 1omgA11 LYS 24 HA 0.01 0.25 0.86 -0.75 4.32 4.70 1omgA11 LYS 24 HB2 0.01 0.02 -0.07 -0.04 1.87 1.79 1omgA11 LYS 24 HB3 0.01 -0.05 -0.07 -0.04 1.79 1.64 1omgA11 LYS 24 HG2 0.01 -0.05 -1.02 -0.04 1.46 0.35 1omgA11 LYS 24 HG3 0.01 0.02 -0.20 -0.04 1.46 1.24 1omgA11 LYS 24 HD2 0.01 -0.03 -0.21 -0.04 1.69 1.42 1omgA11 LYS 24 HD3 0.01 0.06 -0.11 -0.04 1.68 1.60 1omgA11 LYS 24 HE2 0.00 0.01 -0.04 -0.04 2.99 2.92 1omgA11 LYS 24 HE3 0.00 0.02 -0.09 -0.04 2.99 2.88 1omgA11 CYS 25 H 0.02 0.30 0.06 -0.55 8.50 8.33 1omgA11 CYS 25 HA 0.03 0.26 0.22 -0.75 4.58 4.33 1omgA11 CYS 25 HB2 0.02 -0.09 0.31 -0.04 2.97 3.16 1omgA11 CYS 25 HB3 0.02 -0.17 -0.10 -0.04 2.97 2.68