============================================================================= 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 4.336 -0.329 2.066 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1omgA12 CYS 1 HA 0.03 0.16 0.25 -0.75 4.58 4.26 1omgA12 CYS 1 HB2 0.04 -0.37 0.19 -0.04 2.97 2.78 1omgA12 CYS 1 HB3 0.03 0.07 -0.15 -0.04 2.97 2.88 1omgA12 LYS 2 H 0.04 0.29 0.45 -0.55 8.42 8.66 1omgA12 LYS 2 HA 0.02 0.13 0.71 -0.75 4.32 4.42 1omgA12 LYS 2 HB2 0.02 -0.04 -0.12 -0.04 1.87 1.69 1omgA12 LYS 2 HB3 0.01 -0.05 -0.01 -0.04 1.79 1.71 1omgA12 LYS 2 HG2 0.01 0.36 -0.12 -0.04 1.46 1.67 1omgA12 LYS 2 HG3 0.02 -0.00 -0.33 -0.04 1.46 1.10 1omgA12 LYS 2 HD2 0.01 -0.01 -0.06 -0.04 1.69 1.58 1omgA12 LYS 2 HD3 0.01 -0.07 -0.06 -0.04 1.68 1.52 1omgA12 LYS 2 HE2 0.01 -0.05 0.00 -0.04 2.99 2.91 1omgA12 LYS 2 HE3 0.01 0.12 0.03 -0.04 2.99 3.11 1omgA12 GLY 3 H 0.02 0.15 0.07 -0.55 8.43 8.12 1omgA12 GLY 3 HA2 0.03 0.09 0.64 -0.51 4.01 4.26 1omgA12 GLY 3 HA3 0.02 -0.00 0.42 -0.51 4.01 3.94 1omgA12 LYS 4 H 0.01 0.11 0.16 -0.55 8.42 8.15 1omgA12 LYS 4 HA 0.01 0.08 0.54 -0.75 4.32 4.19 1omgA12 LYS 4 HB2 0.00 0.06 0.05 -0.04 1.87 1.94 1omgA12 LYS 4 HB3 0.01 0.01 0.13 -0.04 1.79 1.90 1omgA12 LYS 4 HG2 0.01 -0.06 0.16 -0.04 1.46 1.52 1omgA12 LYS 4 HG3 0.00 0.04 0.02 -0.04 1.46 1.49 1omgA12 LYS 4 HD2 0.01 0.04 0.07 -0.04 1.69 1.77 1omgA12 LYS 4 HD3 0.01 -0.04 0.14 -0.04 1.68 1.75 1omgA12 LYS 4 HE2 0.01 0.04 0.07 -0.04 2.99 3.07 1omgA12 LYS 4 HE3 0.01 -0.06 0.11 -0.04 2.99 3.00 1omgA12 GLY 5 H -0.00 0.33 0.15 -0.55 8.43 8.36 1omgA12 GLY 5 HA2 -0.01 0.01 0.33 -0.51 4.01 3.83 1omgA12 GLY 5 HA3 -0.00 0.15 0.60 -0.51 4.01 4.25 1omgA12 ALA 6 H -0.00 0.19 -0.67 -0.55 8.40 7.37 1omgA12 ALA 6 HA -0.00 0.06 0.38 -0.75 4.34 4.03 1omgA12 ALA 6 HB3 0.01 0.07 -0.17 -0.04 1.41 1.28 1omgA12 LYS 7 H -0.01 0.14 0.14 -0.55 8.42 8.13 1omgA12 LYS 7 HA -0.03 0.34 0.86 -0.75 4.32 4.74 1omgA12 LYS 7 HB2 -0.01 -0.07 0.22 -0.04 1.87 1.97 1omgA12 LYS 7 HB3 -0.01 -0.05 0.09 -0.04 1.79 1.78 1omgA12 LYS 7 HG2 -0.02 0.01 0.07 -0.04 1.46 1.48 1omgA12 LYS 7 HG3 -0.02 -0.00 0.02 -0.04 1.46 1.42 1omgA12 LYS 7 HD2 -0.01 -0.04 0.05 -0.04 1.69 1.65 1omgA12 LYS 7 HD3 -0.01 -0.03 0.01 -0.04 1.68 1.61 1omgA12 LYS 7 HE2 -0.01 0.01 0.09 -0.04 2.99 3.04 1omgA12 LYS 7 HE3 -0.01 -0.05 0.04 -0.04 2.99 2.93 1omgA12 CYS 8 H -0.05 0.23 -0.24 -0.55 8.50 7.89 1omgA12 CYS 8 HA -0.03 0.17 0.55 -0.75 4.58 4.52 1omgA12 CYS 8 HB2 -0.02 0.04 -0.05 -0.04 2.97 2.90 1omgA12 CYS 8 HB3 -0.03 0.03 -0.58 -0.04 2.97 2.35 1omgA12 SER 9 H -0.05 0.13 0.09 -0.55 8.46 8.07 1omgA12 SER 9 HA -0.09 0.20 0.81 -0.75 4.49 4.66 1omgA12 SER 9 HB2 -0.02 -0.01 0.06 -0.04 3.95 3.94 1omgA12 SER 9 HB3 -0.03 -0.16 0.18 -0.04 3.93 3.88 1omgA12 ARG 10 H -0.06 0.11 0.20 -0.55 8.46 8.15 1omgA12 ARG 10 HA -0.31 0.21 0.73 -0.75 4.34 4.22 1omgA12 ARG 10 HB2 0.03 0.03 0.01 -0.04 1.90 1.93 1omgA12 ARG 10 HB3 -0.01 0.05 0.13 -0.04 1.80 1.92 1omgA12 ARG 10 HG2 -0.04 0.03 0.16 -0.04 1.67 1.78 1omgA12 ARG 10 HG3 -0.10 0.03 0.21 -0.04 1.67 1.78 1omgA12 ARG 10 HD2 -0.03 -0.15 0.20 -0.04 3.22 3.20 1omgA12 ARG 10 HD3 -0.00 0.06 0.09 -0.04 3.22 3.34 1omgA12 LEU 11 H 0.01 -0.07 0.08 -0.55 8.37 7.84 1omgA12 LEU 11 HA 0.06 0.15 0.41 -0.75 4.35 4.22 1omgA12 LEU 11 HB2 0.02 -0.07 0.14 -0.04 1.64 1.69 1omgA12 LEU 11 HB3 0.02 0.01 -0.00 -0.04 1.64 1.63 1omgA12 LEU 11 HG 0.02 -0.00 0.01 -0.04 1.64 1.62 1omgA12 LEU 11 HD13 0.03 0.03 0.03 -0.04 0.93 0.98 1omgA12 LEU 11 HD23 0.02 0.01 0.02 -0.04 0.89 0.90 1omgA12 MET 12 H 0.03 -0.20 -0.32 -0.55 8.47 7.43 1omgA12 MET 12 HA 0.05 0.19 0.61 -0.75 4.52 4.62 1omgA12 MET 12 HB2 0.02 -0.26 0.04 -0.04 2.15 1.91 1omgA12 MET 12 HB3 0.03 0.12 -0.05 -0.04 2.03 2.08 1omgA12 MET 12 HG2 0.02 0.01 -0.14 -0.04 2.63 2.48 1omgA12 MET 12 HG3 0.01 -0.07 -0.03 -0.04 2.56 2.43 1omgA12 MET 12 HE3 0.01 -0.00 -0.04 -0.04 2.10 2.03 1omgA12 TYR 13 H 0.03 -0.19 -0.31 -0.55 8.29 7.27 1omgA12 TYR 13 HA 0.00 0.05 0.42 -0.75 4.56 4.28 1omgA12 TYR 13 HB2 0.00 0.16 -0.55 -0.04 3.06 2.63 1omgA12 TYR 13 HB3 0.00 0.09 0.04 -0.04 2.98 3.07 1omgA12 TYR 13 HD2 0.00 -0.02 0.05 -0.04 7.15 7.14 1omgA12 TYR 13 HE2 0.00 0.02 0.04 -0.04 6.85 6.88 1omgA12 ASP 14 H 0.13 0.02 0.08 -0.55 8.40 8.08 1omgA12 ASP 14 HA 0.10 0.29 0.75 -0.75 4.63 5.01 1omgA12 ASP 14 HB2 0.04 0.03 0.03 -0.04 2.71 2.78 1omgA12 ASP 14 HB3 0.04 -0.02 -0.25 -0.04 2.70 2.43 1omgA12 CYS 15 H 0.35 -0.03 0.08 -0.55 8.50 8.35 1omgA12 CYS 15 HA 0.08 0.07 1.05 -0.75 4.58 5.03 1omgA12 CYS 15 HB2 0.21 0.05 0.03 -0.04 2.97 3.21 1omgA12 CYS 15 HB3 0.12 -0.13 -0.03 -0.04 2.97 2.89 1omgA12 CYS 16 H 0.05 0.17 0.14 -0.55 8.50 8.31 1omgA12 CYS 16 HA -0.01 0.15 0.49 -0.75 4.58 4.45 1omgA12 CYS 16 HB2 0.02 -0.05 0.09 -0.04 2.97 2.99 1omgA12 CYS 16 HB3 0.00 0.00 -0.05 -0.04 2.97 2.88 1omgA12 THR 17 H 0.04 0.07 -0.08 -0.55 8.28 7.75 1omgA12 THR 17 HA 0.02 0.26 0.87 -0.75 4.39 4.78 1omgA12 THR 17 HB 0.01 0.04 -0.04 -0.04 4.32 4.29 1omgA12 THR 17 HG23 0.02 -0.02 0.07 -0.04 1.22 1.24 1omgA12 GLY 18 H 0.12 0.44 -0.29 -0.55 8.43 8.16 1omgA12 GLY 18 HA2 0.06 0.06 0.50 -0.51 4.01 4.12 1omgA12 GLY 18 HA3 0.07 0.00 0.22 -0.51 4.01 3.79 1omgA12 SER 19 H 0.04 0.03 0.09 -0.55 8.46 8.08 1omgA12 SER 19 HA 0.15 0.23 0.62 -0.75 4.49 4.74 1omgA12 SER 19 HB2 0.02 0.05 0.11 -0.04 3.95 4.09 1omgA12 SER 19 HB3 0.03 0.01 0.09 -0.04 3.93 4.02 1omgA12 CYS 20 H -0.15 0.13 -0.04 -0.55 8.50 7.90 1omgA12 CYS 20 HA -0.16 0.36 0.33 -0.75 4.58 4.36 1omgA12 CYS 20 HB2 -0.83 0.08 -0.55 -0.04 2.97 1.63 1omgA12 CYS 20 HB3 -0.46 -0.12 -0.49 -0.04 2.97 1.85 1omgA12 ARG 21 H -0.08 0.66 0.26 -0.55 8.46 8.75 1omgA12 ARG 21 HA -0.06 0.09 0.89 -0.75 4.34 4.51 1omgA12 ARG 21 HB2 -0.04 0.06 -0.02 -0.04 1.90 1.86 1omgA12 ARG 21 HB3 -0.04 0.01 0.08 -0.04 1.80 1.81 1omgA12 ARG 21 HG2 -0.03 -0.01 -0.09 -0.04 1.67 1.50 1omgA12 ARG 21 HG3 -0.02 0.02 0.02 -0.04 1.67 1.65 1omgA12 ARG 21 HD2 -0.02 -0.01 -0.05 -0.04 3.22 3.09 1omgA12 ARG 21 HD3 -0.02 0.02 -0.12 -0.04 3.22 3.06 1omgA12 SER 22 H -0.04 0.18 0.18 -0.55 8.46 8.23 1omgA12 SER 22 HA -0.02 0.04 0.38 -0.75 4.49 4.13 1omgA12 SER 22 HB2 -0.02 -0.07 -0.28 -0.04 3.95 3.53 1omgA12 SER 22 HB3 -0.02 0.17 0.33 -0.04 3.93 4.37 1omgA12 GLY 23 H -0.05 -0.08 -0.61 -0.55 8.43 7.14 1omgA12 GLY 23 HA2 -0.04 0.28 0.28 -0.51 4.01 4.01 1omgA12 GLY 23 HA3 -0.03 0.17 0.76 -0.51 4.01 4.40 1omgA12 LYS 24 H -0.05 0.17 -0.15 -0.55 8.42 7.84 1omgA12 LYS 24 HA -0.03 0.31 0.93 -0.75 4.32 4.77 1omgA12 LYS 24 HB2 -0.03 -0.03 -0.08 -0.04 1.87 1.69 1omgA12 LYS 24 HB3 -0.02 0.03 -0.02 -0.04 1.79 1.73 1omgA12 LYS 24 HG2 -0.02 0.06 -0.68 -0.04 1.46 0.78 1omgA12 LYS 24 HG3 -0.03 0.06 -0.18 -0.04 1.46 1.28 1omgA12 LYS 24 HD2 -0.01 -0.02 -0.06 -0.04 1.69 1.55 1omgA12 LYS 24 HD3 -0.01 0.02 -0.10 -0.04 1.68 1.55 1omgA12 LYS 24 HE2 -0.01 0.07 -0.07 -0.04 2.99 2.94 1omgA12 LYS 24 HE3 -0.02 -0.02 -0.03 -0.04 2.99 2.88 1omgA12 CYS 25 H -0.03 0.33 0.03 -0.55 8.50 8.28 1omgA12 CYS 25 HA -0.07 0.39 0.28 -0.75 4.58 4.42 1omgA12 CYS 25 HB2 -0.01 -0.20 0.19 -0.04 2.97 2.91 1omgA12 CYS 25 HB3 0.00 -0.08 -0.01 -0.04 2.97 2.84