============================================================================= 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 4.777 -1.424 4.394 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1omgA8 CYS 1 HA -0.06 0.08 0.21 -0.75 4.58 4.05 1omgA8 CYS 1 HB2 -0.06 -0.20 -0.28 -0.04 2.97 2.40 1omgA8 CYS 1 HB3 -0.09 0.04 -0.23 -0.04 2.97 2.66 1omgA8 LYS 2 H -0.04 0.52 0.28 -0.55 8.42 8.63 1omgA8 LYS 2 HA -0.01 0.12 0.80 -0.75 4.32 4.48 1omgA8 LYS 2 HB2 -0.01 -0.06 0.04 -0.04 1.87 1.80 1omgA8 LYS 2 HB3 -0.01 -0.02 0.01 -0.04 1.79 1.73 1omgA8 LYS 2 HG2 -0.01 0.22 -0.18 -0.04 1.46 1.44 1omgA8 LYS 2 HG3 -0.02 -0.01 -0.43 -0.04 1.46 0.96 1omgA8 LYS 2 HD2 -0.01 0.01 -0.04 -0.04 1.69 1.61 1omgA8 LYS 2 HD3 -0.01 -0.11 -0.01 -0.04 1.68 1.51 1omgA8 LYS 2 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.90 1omgA8 LYS 2 HE3 -0.01 0.07 -0.01 -0.04 2.99 3.00 1omgA8 GLY 3 H -0.00 0.19 0.07 -0.55 8.43 8.15 1omgA8 GLY 3 HA2 0.01 -0.09 0.44 -0.51 4.01 3.86 1omgA8 GLY 3 HA3 0.01 0.03 0.43 -0.51 4.01 3.97 1omgA8 LYS 4 H 0.01 0.12 0.14 -0.55 8.42 8.13 1omgA8 LYS 4 HA 0.01 -0.00 0.51 -0.75 4.32 4.09 1omgA8 LYS 4 HB2 0.01 0.01 0.14 -0.04 1.87 1.98 1omgA8 LYS 4 HB3 0.01 0.08 0.01 -0.04 1.79 1.85 1omgA8 LYS 4 HG2 0.01 -0.03 0.04 -0.04 1.46 1.44 1omgA8 LYS 4 HG3 0.01 -0.04 0.06 -0.04 1.46 1.45 1omgA8 LYS 4 HD2 0.01 0.03 0.02 -0.04 1.69 1.70 1omgA8 LYS 4 HD3 0.01 0.03 0.01 -0.04 1.68 1.69 1omgA8 LYS 4 HE2 0.01 -0.07 -0.02 -0.04 2.99 2.87 1omgA8 LYS 4 HE3 0.01 0.03 -0.01 -0.04 2.99 2.97 1omgA8 GLY 5 H 0.01 0.24 0.17 -0.55 8.43 8.31 1omgA8 GLY 5 HA2 0.01 0.02 0.35 -0.51 4.01 3.88 1omgA8 GLY 5 HA3 0.00 0.14 0.62 -0.51 4.01 4.27 1omgA8 ALA 6 H 0.01 0.11 -0.41 -0.55 8.40 7.57 1omgA8 ALA 6 HA 0.00 0.17 0.57 -0.75 4.34 4.32 1omgA8 ALA 6 HB3 -0.00 0.07 -0.08 -0.04 1.41 1.36 1omgA8 LYS 7 H -0.00 0.17 0.11 -0.55 8.42 8.15 1omgA8 LYS 7 HA 0.01 0.25 1.02 -0.75 4.32 4.85 1omgA8 LYS 7 HB2 0.00 -0.06 0.16 -0.04 1.87 1.93 1omgA8 LYS 7 HB3 0.00 -0.01 0.03 -0.04 1.79 1.77 1omgA8 LYS 7 HG2 0.00 -0.03 0.05 -0.04 1.46 1.44 1omgA8 LYS 7 HG3 0.01 0.17 0.12 -0.04 1.46 1.72 1omgA8 LYS 7 HD2 0.00 -0.04 -0.07 -0.04 1.69 1.54 1omgA8 LYS 7 HD3 0.00 -0.03 0.00 -0.04 1.68 1.61 1omgA8 LYS 7 HE2 0.00 0.03 -0.08 -0.04 2.99 2.90 1omgA8 LYS 7 HE3 0.00 -0.03 -0.02 -0.04 2.99 2.90 1omgA8 CYS 8 H 0.02 0.30 -0.29 -0.55 8.50 7.97 1omgA8 CYS 8 HA 0.01 0.26 0.74 -0.75 4.58 4.83 1omgA8 CYS 8 HB2 0.06 -0.23 0.05 -0.04 2.97 2.80 1omgA8 CYS 8 HB3 0.02 0.09 -0.38 -0.04 2.97 2.66 1omgA8 SER 9 H 0.05 0.29 -0.20 -0.55 8.46 8.06 1omgA8 SER 9 HA 0.03 0.18 0.85 -0.75 4.49 4.80 1omgA8 SER 9 HB2 0.02 0.15 -0.10 -0.04 3.95 3.98 1omgA8 SER 9 HB3 0.04 -0.16 0.05 -0.04 3.93 3.82 1omgA8 ARG 10 H 0.03 0.17 0.02 -0.55 8.46 8.12 1omgA8 ARG 10 HA 0.03 0.11 0.28 -0.75 4.34 4.01 1omgA8 ARG 10 HB2 -0.00 0.08 0.11 -0.04 1.90 2.04 1omgA8 ARG 10 HB3 0.01 -0.03 0.13 -0.04 1.80 1.87 1omgA8 ARG 10 HG2 0.02 -0.21 -0.07 -0.04 1.67 1.36 1omgA8 ARG 10 HG3 0.00 0.07 -0.11 -0.04 1.67 1.59 1omgA8 ARG 10 HD2 0.01 0.01 0.05 -0.04 3.22 3.24 1omgA8 ARG 10 HD3 0.01 -0.07 0.05 -0.04 3.22 3.18 1omgA8 LEU 11 H 0.04 -0.15 -0.82 -0.55 8.37 6.90 1omgA8 LEU 11 HA 0.03 0.18 0.72 -0.75 4.35 4.52 1omgA8 LEU 11 HB2 0.02 -0.08 0.03 -0.04 1.64 1.57 1omgA8 LEU 11 HB3 0.04 0.04 -0.04 -0.04 1.64 1.63 1omgA8 LEU 11 HG 0.01 0.01 -0.00 -0.04 1.64 1.62 1omgA8 LEU 11 HD13 0.01 -0.00 -0.02 -0.04 0.93 0.88 1omgA8 LEU 11 HD23 0.03 0.02 0.01 -0.04 0.89 0.90 1omgA8 MET 12 H 0.07 -0.09 -0.06 -0.55 8.47 7.84 1omgA8 MET 12 HA 0.12 0.25 0.77 -0.75 4.52 4.91 1omgA8 MET 12 HB2 0.03 -0.08 0.15 -0.04 2.15 2.21 1omgA8 MET 12 HB3 0.02 0.07 0.12 -0.04 2.03 2.19 1omgA8 MET 12 HG2 0.04 0.09 -0.14 -0.04 2.63 2.58 1omgA8 MET 12 HG3 0.04 -0.13 -0.04 -0.04 2.56 2.39 1omgA8 MET 12 HE3 0.01 -0.01 -0.02 -0.04 2.10 2.04 1omgA8 TYR 13 H 0.41 0.27 -0.62 -0.55 8.29 7.80 1omgA8 TYR 13 HA 0.00 -0.26 0.28 -0.75 4.56 3.82 1omgA8 TYR 13 HB2 0.00 -0.03 -0.10 -0.04 3.06 2.88 1omgA8 TYR 13 HB3 0.00 0.10 -0.09 -0.04 2.98 2.95 1omgA8 TYR 13 HD2 0.00 -0.04 -0.10 -0.04 7.15 6.97 1omgA8 TYR 13 HE2 0.00 0.03 -0.04 -0.04 6.85 6.80 1omgA8 ASP 14 H -0.03 -0.01 0.19 -0.55 8.40 8.00 1omgA8 ASP 14 HA -0.30 0.27 0.80 -0.75 4.63 4.64 1omgA8 ASP 14 HB2 -0.10 0.03 0.14 -0.04 2.71 2.75 1omgA8 ASP 14 HB3 -0.06 0.02 0.16 -0.04 2.70 2.78 1omgA8 CYS 15 H -0.12 0.04 -0.48 -0.55 8.50 7.39 1omgA8 CYS 15 HA -0.02 0.36 0.71 -0.75 4.58 4.88 1omgA8 CYS 15 HB2 0.14 -0.04 -0.12 -0.04 2.97 2.91 1omgA8 CYS 15 HB3 0.04 -0.12 0.06 -0.04 2.97 2.92 1omgA8 CYS 16 H -0.00 0.09 -0.17 -0.55 8.50 7.87 1omgA8 CYS 16 HA -0.02 0.19 0.40 -0.75 4.58 4.39 1omgA8 CYS 16 HB2 0.01 -0.16 0.04 -0.04 2.97 2.82 1omgA8 CYS 16 HB3 0.00 0.06 -0.03 -0.04 2.97 2.96 1omgA8 THR 17 H 0.03 -0.01 -0.15 -0.55 8.28 7.60 1omgA8 THR 17 HA 0.07 0.22 0.53 -0.75 4.39 4.46 1omgA8 THR 17 HB 0.03 0.10 -0.20 -0.04 4.32 4.21 1omgA8 THR 17 HG23 0.02 -0.02 0.02 -0.04 1.22 1.21 1omgA8 GLY 18 H 0.09 0.17 -0.27 -0.55 8.43 7.88 1omgA8 GLY 18 HA2 0.03 0.24 0.80 -0.51 4.01 4.57 1omgA8 GLY 18 HA3 0.04 -0.13 0.31 -0.51 4.01 3.71 1omgA8 SER 19 H 0.05 0.04 0.08 -0.55 8.46 8.09 1omgA8 SER 19 HA 0.02 0.25 0.60 -0.75 4.49 4.60 1omgA8 SER 19 HB2 0.02 -0.03 0.00 -0.04 3.95 3.89 1omgA8 SER 19 HB3 0.00 0.05 0.11 -0.04 3.93 4.05 1omgA8 CYS 20 H 0.02 0.20 -0.02 -0.55 8.50 8.15 1omgA8 CYS 20 HA 0.04 0.37 0.54 -0.75 4.58 4.78 1omgA8 CYS 20 HB2 0.12 0.12 -0.42 -0.04 2.97 2.75 1omgA8 CYS 20 HB3 0.04 0.00 -0.02 -0.04 2.97 2.95 1omgA8 ARG 21 H 0.02 0.62 0.24 -0.55 8.46 8.79 1omgA8 ARG 21 HA 0.01 0.11 0.82 -0.75 4.34 4.52 1omgA8 ARG 21 HB2 0.00 0.06 -0.15 -0.04 1.90 1.78 1omgA8 ARG 21 HB3 0.01 0.03 0.03 -0.04 1.80 1.82 1omgA8 ARG 21 HG2 0.00 0.03 -0.05 -0.04 1.67 1.61 1omgA8 ARG 21 HG3 0.00 -0.06 0.04 -0.04 1.67 1.61 1omgA8 ARG 21 HD2 -0.00 0.02 0.03 -0.04 3.22 3.22 1omgA8 ARG 21 HD3 -0.00 0.02 0.03 -0.04 3.22 3.23 1omgA8 SER 22 H 0.01 0.20 0.17 -0.55 8.46 8.29 1omgA8 SER 22 HA 0.01 0.05 0.37 -0.75 4.49 4.16 1omgA8 SER 22 HB2 0.01 0.11 0.24 -0.04 3.95 4.27 1omgA8 SER 22 HB3 0.01 0.00 0.14 -0.04 3.93 4.04 1omgA8 GLY 23 H 0.01 -0.11 -0.58 -0.55 8.43 7.22 1omgA8 GLY 23 HA2 0.02 0.11 0.36 -0.51 4.01 3.99 1omgA8 GLY 23 HA3 0.01 0.16 0.72 -0.51 4.01 4.39 1omgA8 LYS 24 H 0.02 0.10 -0.16 -0.55 8.42 7.82 1omgA8 LYS 24 HA 0.01 0.21 1.00 -0.75 4.32 4.79 1omgA8 LYS 24 HB2 0.01 0.04 -0.02 -0.04 1.87 1.87 1omgA8 LYS 24 HB3 0.01 -0.01 0.05 -0.04 1.79 1.80 1omgA8 LYS 24 HG2 0.01 0.06 -0.08 -0.04 1.46 1.41 1omgA8 LYS 24 HG3 0.01 0.11 -0.62 -0.04 1.46 0.91 1omgA8 LYS 24 HD2 0.01 0.01 -0.16 -0.04 1.69 1.51 1omgA8 LYS 24 HD3 0.01 -0.04 -0.06 -0.04 1.68 1.54 1omgA8 LYS 24 HE2 0.00 0.01 -0.05 -0.04 2.99 2.91 1omgA8 LYS 24 HE3 0.01 0.03 -0.07 -0.04 2.99 2.91 1omgA8 CYS 25 H 0.02 0.54 0.05 -0.55 8.50 8.55 1omgA8 CYS 25 HA 0.04 0.28 0.22 -0.75 4.58 4.37 1omgA8 CYS 25 HB2 0.02 -0.21 0.22 -0.04 2.97 2.96 1omgA8 CYS 25 HB3 0.03 -0.17 -0.14 -0.04 2.97 2.65