============================================================================= 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 4.650 -0.069 2.137 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1omgA7 CYS 1 HA -0.04 0.04 0.02 -0.75 4.58 3.85 1omgA7 CYS 1 HB2 -0.07 -0.45 -0.54 -0.04 2.97 1.87 1omgA7 CYS 1 HB3 -0.04 0.08 -0.27 -0.04 2.97 2.70 1omgA7 LYS 2 H -0.07 -0.16 0.22 -0.55 8.42 7.86 1omgA7 LYS 2 HA -0.03 0.26 0.88 -0.75 4.32 4.67 1omgA7 LYS 2 HB2 -0.07 -0.16 0.02 -0.04 1.87 1.62 1omgA7 LYS 2 HB3 -0.04 -0.02 0.15 -0.04 1.79 1.84 1omgA7 LYS 2 HG2 -0.04 0.18 -0.50 -0.04 1.46 1.06 1omgA7 LYS 2 HG3 -0.05 -0.08 -0.20 -0.04 1.46 1.09 1omgA7 LYS 2 HD2 -0.02 -0.00 -0.06 -0.04 1.69 1.56 1omgA7 LYS 2 HD3 -0.03 -0.05 0.00 -0.04 1.68 1.57 1omgA7 LYS 2 HE2 -0.02 0.01 0.01 -0.04 2.99 2.95 1omgA7 LYS 2 HE3 -0.02 0.08 -0.07 -0.04 2.99 2.94 1omgA7 GLY 3 H -0.04 0.21 0.11 -0.55 8.43 8.16 1omgA7 GLY 3 HA2 -0.04 -0.11 0.48 -0.51 4.01 3.83 1omgA7 GLY 3 HA3 -0.03 0.18 0.38 -0.51 4.01 4.03 1omgA7 LYS 4 H -0.03 0.08 0.14 -0.55 8.42 8.06 1omgA7 LYS 4 HA -0.02 0.06 0.43 -0.75 4.32 4.03 1omgA7 LYS 4 HB2 -0.01 -0.00 0.10 -0.04 1.87 1.91 1omgA7 LYS 4 HB3 -0.01 0.05 0.07 -0.04 1.79 1.86 1omgA7 LYS 4 HG2 -0.01 0.09 0.15 -0.04 1.46 1.66 1omgA7 LYS 4 HG3 -0.02 -0.10 0.12 -0.04 1.46 1.42 1omgA7 LYS 4 HD2 -0.00 0.02 0.04 -0.04 1.69 1.70 1omgA7 LYS 4 HD3 0.00 -0.01 0.05 -0.04 1.68 1.68 1omgA7 LYS 4 HE2 -0.00 0.02 0.04 -0.04 2.99 3.01 1omgA7 LYS 4 HE3 -0.00 0.09 0.08 -0.04 2.99 3.11 1omgA7 GLY 5 H -0.01 0.16 0.21 -0.55 8.43 8.24 1omgA7 GLY 5 HA2 -0.00 -0.02 0.37 -0.51 4.01 3.84 1omgA7 GLY 5 HA3 -0.01 0.18 0.65 -0.51 4.01 4.33 1omgA7 ALA 6 H -0.02 0.13 -0.32 -0.55 8.40 7.64 1omgA7 ALA 6 HA -0.01 0.16 0.70 -0.75 4.34 4.44 1omgA7 ALA 6 HB3 -0.02 0.01 0.04 -0.04 1.41 1.39 1omgA7 LYS 7 H -0.01 0.15 0.17 -0.55 8.42 8.18 1omgA7 LYS 7 HA 0.00 0.24 0.78 -0.75 4.32 4.58 1omgA7 LYS 7 HB2 0.00 0.02 0.15 -0.04 1.87 1.99 1omgA7 LYS 7 HB3 -0.00 -0.05 0.18 -0.04 1.79 1.88 1omgA7 LYS 7 HG2 0.00 -0.09 -0.18 -0.04 1.46 1.15 1omgA7 LYS 7 HG3 0.01 0.19 0.11 -0.04 1.46 1.72 1omgA7 LYS 7 HD2 0.01 0.04 0.09 -0.04 1.69 1.79 1omgA7 LYS 7 HD3 0.00 -0.03 0.05 -0.04 1.68 1.66 1omgA7 LYS 7 HE2 0.01 -0.03 -0.03 -0.04 2.99 2.90 1omgA7 LYS 7 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 1omgA7 CYS 8 H 0.01 0.28 -0.23 -0.55 8.50 8.02 1omgA7 CYS 8 HA 0.01 0.21 0.54 -0.75 4.58 4.59 1omgA7 CYS 8 HB2 0.01 -0.22 -0.01 -0.04 2.97 2.71 1omgA7 CYS 8 HB3 -0.03 0.13 -0.39 -0.04 2.97 2.64 1omgA7 SER 9 H 0.07 0.16 -0.02 -0.55 8.46 8.12 1omgA7 SER 9 HA 0.06 0.10 0.65 -0.75 4.49 4.54 1omgA7 SER 9 HB2 0.04 -0.08 0.12 -0.04 3.95 3.99 1omgA7 SER 9 HB3 0.03 0.03 0.06 -0.04 3.93 4.02 1omgA7 ARG 10 H 0.08 0.22 0.03 -0.55 8.46 8.24 1omgA7 ARG 10 HA 0.14 0.03 0.25 -0.75 4.34 4.01 1omgA7 ARG 10 HB2 -0.15 0.08 0.04 -0.04 1.90 1.82 1omgA7 ARG 10 HB3 -0.02 0.16 0.19 -0.04 1.80 2.09 1omgA7 ARG 10 HG2 0.01 -0.09 0.08 -0.04 1.67 1.63 1omgA7 ARG 10 HG3 -0.01 0.00 -0.13 -0.04 1.67 1.49 1omgA7 ARG 10 HD2 -0.03 0.03 0.05 -0.04 3.22 3.22 1omgA7 ARG 10 HD3 -0.02 -0.01 -0.00 -0.04 3.22 3.15 1omgA7 LEU 11 H 0.03 -0.14 -0.83 -0.55 8.37 6.88 1omgA7 LEU 11 HA -0.01 0.08 0.37 -0.75 4.35 4.03 1omgA7 LEU 11 HB2 0.01 0.06 -0.03 -0.04 1.64 1.64 1omgA7 LEU 11 HB3 0.00 -0.01 0.04 -0.04 1.64 1.64 1omgA7 LEU 11 HG 0.04 -0.10 0.02 -0.04 1.64 1.55 1omgA7 LEU 11 HD13 0.02 0.02 -0.02 -0.04 0.93 0.91 1omgA7 LEU 11 HD23 0.01 -0.02 -0.02 -0.04 0.89 0.82 1omgA7 MET 12 H 0.06 0.09 0.03 -0.55 8.47 8.10 1omgA7 MET 12 HA 0.05 0.15 0.66 -0.75 4.52 4.63 1omgA7 MET 12 HB2 0.04 -0.11 0.10 -0.04 2.15 2.14 1omgA7 MET 12 HB3 0.05 -0.01 -0.12 -0.04 2.03 1.91 1omgA7 MET 12 HG2 0.03 0.08 0.03 -0.04 2.63 2.74 1omgA7 MET 12 HG3 0.02 -0.03 -0.02 -0.04 2.56 2.48 1omgA7 MET 12 HE3 0.01 0.01 -0.06 -0.04 2.10 2.03 1omgA7 TYR 13 H 0.16 0.19 -0.06 -0.55 8.29 8.02 1omgA7 TYR 13 HA 0.00 -0.24 0.18 -0.75 4.56 3.75 1omgA7 TYR 13 HB2 0.00 0.24 -0.54 -0.04 3.06 2.71 1omgA7 TYR 13 HB3 0.00 0.16 0.14 -0.04 2.98 3.24 1omgA7 TYR 13 HD2 0.00 -0.03 -0.14 -0.04 7.15 6.94 1omgA7 TYR 13 HE2 0.00 -0.04 -0.26 -0.04 6.85 6.51 1omgA7 ASP 14 H -0.18 -0.03 -0.04 -0.55 8.40 7.60 1omgA7 ASP 14 HA -0.06 0.33 0.66 -0.75 4.63 4.81 1omgA7 ASP 14 HB2 -0.04 0.08 0.06 -0.04 2.71 2.76 1omgA7 ASP 14 HB3 -0.01 0.08 -0.27 -0.04 2.70 2.45 1omgA7 CYS 15 H -0.47 0.11 -0.06 -0.55 8.50 7.53 1omgA7 CYS 15 HA -0.13 -0.04 0.72 -0.75 4.58 4.38 1omgA7 CYS 15 HB2 -0.42 0.08 -0.05 -0.04 2.97 2.54 1omgA7 CYS 15 HB3 -0.18 -0.15 -0.13 -0.04 2.97 2.47 1omgA7 CYS 16 H -0.08 0.11 -0.08 -0.55 8.50 7.90 1omgA7 CYS 16 HA -0.05 0.20 0.44 -0.75 4.58 4.42 1omgA7 CYS 16 HB2 -0.03 -0.13 0.09 -0.04 2.97 2.86 1omgA7 CYS 16 HB3 -0.03 0.06 0.03 -0.04 2.97 2.99 1omgA7 THR 17 H -0.05 -0.01 -0.09 -0.55 8.28 7.58 1omgA7 THR 17 HA -0.01 0.24 0.59 -0.75 4.39 4.46 1omgA7 THR 17 HB -0.00 0.11 -0.11 -0.04 4.32 4.27 1omgA7 THR 17 HG23 -0.01 -0.02 -0.01 -0.04 1.22 1.14 1omgA7 GLY 18 H -0.08 0.09 -0.23 -0.55 8.43 7.66 1omgA7 GLY 18 HA2 0.00 0.28 0.89 -0.51 4.01 4.67 1omgA7 GLY 18 HA3 -0.03 -0.10 0.37 -0.51 4.01 3.74 1omgA7 SER 19 H 0.00 0.08 0.15 -0.55 8.46 8.14 1omgA7 SER 19 HA 0.25 0.28 0.76 -0.75 4.49 5.02 1omgA7 SER 19 HB2 0.09 0.02 0.12 -0.04 3.95 4.14 1omgA7 SER 19 HB3 0.06 0.08 -0.15 -0.04 3.93 3.88 1omgA7 CYS 20 H 0.15 0.21 0.00 -0.55 8.50 8.32 1omgA7 CYS 20 HA 0.08 0.36 0.49 -0.75 4.58 4.76 1omgA7 CYS 20 HB2 0.35 0.14 -0.42 -0.04 2.97 3.00 1omgA7 CYS 20 HB3 0.31 -0.03 0.05 -0.04 2.97 3.26 1omgA7 ARG 21 H 0.05 0.63 0.28 -0.55 8.46 8.86 1omgA7 ARG 21 HA 0.03 0.11 0.83 -0.75 4.34 4.56 1omgA7 ARG 21 HB2 0.03 0.10 -0.03 -0.04 1.90 1.96 1omgA7 ARG 21 HB3 0.03 -0.01 0.05 -0.04 1.80 1.83 1omgA7 ARG 21 HG2 0.01 0.04 -0.03 -0.04 1.67 1.65 1omgA7 ARG 21 HG3 0.01 0.03 -0.35 -0.04 1.67 1.33 1omgA7 ARG 21 HD2 0.01 0.05 0.02 -0.04 3.22 3.26 1omgA7 ARG 21 HD3 0.01 -0.18 0.16 -0.04 3.22 3.17 1omgA7 SER 22 H 0.02 0.21 0.17 -0.55 8.46 8.31 1omgA7 SER 22 HA 0.01 0.06 0.38 -0.75 4.49 4.19 1omgA7 SER 22 HB2 0.01 -0.06 -0.39 -0.04 3.95 3.47 1omgA7 SER 22 HB3 0.01 0.08 0.26 -0.04 3.93 4.23 1omgA7 GLY 23 H 0.02 -0.11 -0.59 -0.55 8.43 7.20 1omgA7 GLY 23 HA2 0.02 0.23 0.36 -0.51 4.01 4.11 1omgA7 GLY 23 HA3 0.01 0.22 0.82 -0.51 4.01 4.55 1omgA7 LYS 24 H 0.02 0.12 -0.11 -0.55 8.42 7.90 1omgA7 LYS 24 HA 0.01 0.32 0.89 -0.75 4.32 4.78 1omgA7 LYS 24 HB2 0.01 0.02 -0.04 -0.04 1.87 1.82 1omgA7 LYS 24 HB3 0.01 -0.04 -0.03 -0.04 1.79 1.69 1omgA7 LYS 24 HG2 0.00 0.04 -0.15 -0.04 1.46 1.32 1omgA7 LYS 24 HG3 0.01 0.16 -0.85 -0.04 1.46 0.73 1omgA7 LYS 24 HD2 0.01 0.05 -0.14 -0.04 1.69 1.57 1omgA7 LYS 24 HD3 0.01 -0.01 -0.25 -0.04 1.68 1.39 1omgA7 LYS 24 HE2 0.01 -0.04 -0.06 -0.04 2.99 2.86 1omgA7 LYS 24 HE3 0.00 0.01 -0.06 -0.04 2.99 2.90 1omgA7 CYS 25 H -0.00 0.53 0.09 -0.55 8.50 8.57 1omgA7 CYS 25 HA 0.01 0.40 0.31 -0.75 4.58 4.54 1omgA7 CYS 25 HB2 -0.03 0.08 0.08 -0.04 2.97 3.06 1omgA7 CYS 25 HB3 -0.03 -0.16 0.08 -0.04 2.97 2.81