============================================================================= 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 4.142 0.817 2.052 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1omgA10 CYS 1 HA 0.03 0.08 0.17 -0.75 4.58 4.10 1omgA10 CYS 1 HB2 0.04 -0.39 -0.31 -0.04 2.97 2.27 1omgA10 CYS 1 HB3 0.04 0.02 -0.57 -0.04 2.97 2.42 1omgA10 LYS 2 H 0.04 0.18 0.31 -0.55 8.42 8.39 1omgA10 LYS 2 HA 0.01 0.22 0.85 -0.75 4.32 4.65 1omgA10 LYS 2 HB2 0.02 0.03 0.07 -0.04 1.87 1.95 1omgA10 LYS 2 HB3 0.01 -0.12 0.17 -0.04 1.79 1.81 1omgA10 LYS 2 HG2 0.02 0.03 -0.58 -0.04 1.46 0.89 1omgA10 LYS 2 HG3 0.01 0.05 -0.11 -0.04 1.46 1.37 1omgA10 LYS 2 HD2 0.01 -0.05 0.02 -0.04 1.69 1.63 1omgA10 LYS 2 HD3 0.01 0.07 -0.08 -0.04 1.68 1.64 1omgA10 LYS 2 HE2 0.00 -0.07 -0.01 -0.04 2.99 2.88 1omgA10 LYS 2 HE3 0.00 -0.03 0.00 -0.04 2.99 2.92 1omgA10 GLY 3 H 0.01 0.13 0.08 -0.55 8.43 8.11 1omgA10 GLY 3 HA2 0.02 0.14 0.89 -0.51 4.01 4.55 1omgA10 GLY 3 HA3 0.01 0.03 0.41 -0.51 4.01 3.95 1omgA10 LYS 4 H 0.01 0.16 0.19 -0.55 8.42 8.23 1omgA10 LYS 4 HA 0.02 0.19 0.65 -0.75 4.32 4.42 1omgA10 LYS 4 HB2 0.01 0.01 0.11 -0.04 1.87 1.96 1omgA10 LYS 4 HB3 0.01 0.02 0.09 -0.04 1.79 1.87 1omgA10 LYS 4 HG2 0.02 0.10 0.06 -0.04 1.46 1.59 1omgA10 LYS 4 HG3 0.01 -0.06 0.15 -0.04 1.46 1.52 1omgA10 LYS 4 HD2 0.01 -0.00 0.04 -0.04 1.69 1.69 1omgA10 LYS 4 HD3 0.01 0.05 0.05 -0.04 1.68 1.75 1omgA10 LYS 4 HE2 0.01 -0.04 0.08 -0.04 2.99 3.00 1omgA10 LYS 4 HE3 0.01 -0.00 0.03 -0.04 2.99 2.98 1omgA10 GLY 5 H 0.01 0.15 0.18 -0.55 8.43 8.22 1omgA10 GLY 5 HA2 -0.00 0.00 0.33 -0.51 4.01 3.83 1omgA10 GLY 5 HA3 0.00 0.16 0.52 -0.51 4.01 4.19 1omgA10 ALA 6 H 0.01 0.15 -0.70 -0.55 8.40 7.31 1omgA10 ALA 6 HA -0.00 0.12 0.56 -0.75 4.34 4.26 1omgA10 ALA 6 HB3 0.01 0.01 -0.03 -0.04 1.41 1.35 1omgA10 LYS 7 H -0.01 0.12 0.18 -0.55 8.42 8.16 1omgA10 LYS 7 HA -0.03 0.24 0.62 -0.75 4.32 4.40 1omgA10 LYS 7 HB2 -0.01 -0.07 0.16 -0.04 1.87 1.91 1omgA10 LYS 7 HB3 -0.02 0.03 0.06 -0.04 1.79 1.81 1omgA10 LYS 7 HG2 -0.01 -0.03 0.08 -0.04 1.46 1.45 1omgA10 LYS 7 HG3 -0.02 0.09 0.09 -0.04 1.46 1.58 1omgA10 LYS 7 HD2 -0.01 -0.07 0.16 -0.04 1.69 1.73 1omgA10 LYS 7 HD3 -0.01 -0.02 0.07 -0.04 1.68 1.68 1omgA10 LYS 7 HE2 -0.01 -0.03 0.04 -0.04 2.99 2.95 1omgA10 LYS 7 HE3 -0.01 0.04 0.06 -0.04 2.99 3.04 1omgA10 CYS 8 H -0.06 0.25 -0.17 -0.55 8.50 7.98 1omgA10 CYS 8 HA -0.04 0.20 0.59 -0.75 4.58 4.57 1omgA10 CYS 8 HB2 -0.12 -0.35 0.11 -0.04 2.97 2.56 1omgA10 CYS 8 HB3 -0.03 0.13 -0.37 -0.04 2.97 2.66 1omgA10 SER 9 H -0.14 0.08 0.10 -0.55 8.46 7.96 1omgA10 SER 9 HA -0.12 0.26 0.89 -0.75 4.49 4.77 1omgA10 SER 9 HB2 -0.04 0.15 -0.03 -0.04 3.95 3.99 1omgA10 SER 9 HB3 -0.04 -0.34 0.05 -0.04 3.93 3.56 1omgA10 ARG 10 H -0.10 0.12 0.16 -0.55 8.46 8.09 1omgA10 ARG 10 HA -0.36 0.24 0.72 -0.75 4.34 4.18 1omgA10 ARG 10 HB2 -0.03 -0.08 0.17 -0.04 1.90 1.92 1omgA10 ARG 10 HB3 -0.00 0.09 0.06 -0.04 1.80 1.90 1omgA10 ARG 10 HG2 -0.06 0.08 0.06 -0.04 1.67 1.71 1omgA10 ARG 10 HG3 -0.19 0.02 -0.17 -0.04 1.67 1.29 1omgA10 ARG 10 HD2 -0.08 -0.03 -0.03 -0.04 3.22 3.05 1omgA10 ARG 10 HD3 -0.06 -0.08 0.11 -0.04 3.22 3.15 1omgA10 LEU 11 H -0.01 -0.02 0.13 -0.55 8.37 7.92 1omgA10 LEU 11 HA 0.07 0.19 0.52 -0.75 4.35 4.38 1omgA10 LEU 11 HB2 0.01 -0.09 0.12 -0.04 1.64 1.64 1omgA10 LEU 11 HB3 0.03 0.08 0.01 -0.04 1.64 1.72 1omgA10 LEU 11 HG 0.03 0.07 -0.00 -0.04 1.64 1.70 1omgA10 LEU 11 HD13 0.01 -0.04 0.04 -0.04 0.93 0.90 1omgA10 LEU 11 HD23 0.01 0.01 0.01 -0.04 0.89 0.89 1omgA10 MET 12 H 0.02 -0.22 -0.18 -0.55 8.47 7.54 1omgA10 MET 12 HA 0.05 0.20 0.62 -0.75 4.52 4.64 1omgA10 MET 12 HB2 0.01 -0.12 0.04 -0.04 2.15 2.05 1omgA10 MET 12 HB3 0.02 -0.03 -0.08 -0.04 2.03 1.90 1omgA10 MET 12 HG2 0.02 0.02 -0.07 -0.04 2.63 2.56 1omgA10 MET 12 HG3 0.03 0.10 0.05 -0.04 2.56 2.70 1omgA10 MET 12 HE3 0.02 0.02 -0.02 -0.04 2.10 2.07 1omgA10 TYR 13 H -0.01 -0.37 -0.39 -0.55 8.29 6.98 1omgA10 TYR 13 HA 0.00 0.10 0.46 -0.75 4.56 4.37 1omgA10 TYR 13 HB2 0.00 0.06 -0.80 -0.04 3.06 2.28 1omgA10 TYR 13 HB3 0.00 0.06 -0.01 -0.04 2.98 2.98 1omgA10 TYR 13 HD2 0.00 0.03 0.02 -0.04 7.15 7.16 1omgA10 TYR 13 HE2 0.00 0.01 -0.12 -0.04 6.85 6.70 1omgA10 ASP 14 H 0.13 0.02 0.14 -0.55 8.40 8.15 1omgA10 ASP 14 HA 0.09 0.30 0.63 -0.75 4.63 4.88 1omgA10 ASP 14 HB2 0.03 -0.11 -0.30 -0.04 2.71 2.28 1omgA10 ASP 14 HB3 0.03 0.02 0.01 -0.04 2.70 2.72 1omgA10 CYS 15 H 0.31 0.05 0.06 -0.55 8.50 8.38 1omgA10 CYS 15 HA 0.07 -0.04 0.68 -0.75 4.58 4.53 1omgA10 CYS 15 HB2 0.24 0.02 -0.11 -0.04 2.97 3.07 1omgA10 CYS 15 HB3 0.10 -0.00 -0.11 -0.04 2.97 2.91 1omgA10 CYS 16 H 0.04 0.37 0.07 -0.55 8.50 8.43 1omgA10 CYS 16 HA 0.01 0.14 0.50 -0.75 4.58 4.48 1omgA10 CYS 16 HB2 0.02 -0.07 0.23 -0.04 2.97 3.10 1omgA10 CYS 16 HB3 0.01 -0.04 0.02 -0.04 2.97 2.93 1omgA10 THR 17 H 0.02 0.11 -0.02 -0.55 8.28 7.84 1omgA10 THR 17 HA -0.00 0.18 0.73 -0.75 4.39 4.55 1omgA10 THR 17 HB 0.00 -0.00 0.03 -0.04 4.32 4.31 1omgA10 THR 17 HG23 -0.01 0.06 -0.07 -0.04 1.22 1.17 1omgA10 GLY 18 H 0.02 0.27 -0.10 -0.55 8.43 8.07 1omgA10 GLY 18 HA2 0.03 0.03 0.30 -0.51 4.01 3.87 1omgA10 GLY 18 HA3 0.05 0.06 0.46 -0.51 4.01 4.07 1omgA10 SER 19 H 0.10 0.29 0.09 -0.55 8.46 8.40 1omgA10 SER 19 HA 0.30 0.21 0.63 -0.75 4.49 4.88 1omgA10 SER 19 HB2 0.07 0.05 -0.29 -0.04 3.95 3.75 1omgA10 SER 19 HB3 0.07 -0.05 -0.03 -0.04 3.93 3.88 1omgA10 CYS 20 H 0.08 0.19 -0.01 -0.55 8.50 8.21 1omgA10 CYS 20 HA -0.14 0.40 0.71 -0.75 4.58 4.79 1omgA10 CYS 20 HB2 -1.53 0.04 -0.28 -0.04 2.97 1.17 1omgA10 CYS 20 HB3 -0.66 -0.07 -0.00 -0.04 2.97 2.20 1omgA10 ARG 21 H -0.05 0.54 0.19 -0.55 8.46 8.58 1omgA10 ARG 21 HA -0.05 0.13 0.75 -0.75 4.34 4.42 1omgA10 ARG 21 HB2 -0.01 0.08 -0.20 -0.04 1.90 1.73 1omgA10 ARG 21 HB3 -0.01 -0.00 -0.03 -0.04 1.80 1.72 1omgA10 ARG 21 HG2 -0.00 0.03 -0.06 -0.04 1.67 1.60 1omgA10 ARG 21 HG3 -0.01 -0.11 0.08 -0.04 1.67 1.58 1omgA10 ARG 21 HD2 -0.01 0.02 0.11 -0.04 3.22 3.30 1omgA10 ARG 21 HD3 0.00 0.02 0.01 -0.04 3.22 3.22 1omgA10 SER 22 H -0.03 0.22 0.15 -0.55 8.46 8.25 1omgA10 SER 22 HA -0.02 0.06 0.35 -0.75 4.49 4.13 1omgA10 SER 22 HB2 -0.01 0.04 -0.55 -0.04 3.95 3.38 1omgA10 SER 22 HB3 -0.02 0.02 0.18 -0.04 3.93 4.07 1omgA10 GLY 23 H -0.05 -0.05 -0.64 -0.55 8.43 7.14 1omgA10 GLY 23 HA2 -0.06 0.06 0.24 -0.51 4.01 3.75 1omgA10 GLY 23 HA3 -0.03 0.16 0.59 -0.51 4.01 4.22 1omgA10 LYS 24 H -0.04 0.29 -0.30 -0.55 8.42 7.81 1omgA10 LYS 24 HA -0.03 0.24 0.69 -0.75 4.32 4.47 1omgA10 LYS 24 HB2 -0.02 0.04 -0.08 -0.04 1.87 1.77 1omgA10 LYS 24 HB3 -0.01 -0.14 -0.10 -0.04 1.79 1.49 1omgA10 LYS 24 HG2 -0.01 0.02 -0.13 -0.04 1.46 1.29 1omgA10 LYS 24 HG3 -0.02 0.15 -0.54 -0.04 1.46 1.01 1omgA10 LYS 24 HD2 -0.01 0.10 -0.14 -0.04 1.69 1.59 1omgA10 LYS 24 HD3 -0.02 -0.13 -0.55 -0.04 1.68 0.93 1omgA10 LYS 24 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.89 1omgA10 LYS 24 HE3 -0.01 -0.03 -0.06 -0.04 2.99 2.86 1omgA10 CYS 25 H -0.01 0.18 -0.11 -0.55 8.50 8.02 1omgA10 CYS 25 HA -0.00 0.36 0.44 -0.75 4.58 4.62 1omgA10 CYS 25 HB2 0.01 -0.32 0.33 -0.04 2.97 2.95 1omgA10 CYS 25 HB3 0.04 -0.09 0.09 -0.04 2.97 2.97