============================================================================= 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 4.734 -1.551 4.556 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1omgA1 CYS 1 HA -0.04 -0.01 0.21 -0.75 4.58 3.98 1omgA1 CYS 1 HB2 -0.02 -0.25 0.02 -0.04 2.97 2.67 1omgA1 CYS 1 HB3 -0.08 -0.00 -0.32 -0.04 2.97 2.52 1omgA1 LYS 2 H -0.01 0.34 0.21 -0.55 8.42 8.40 1omgA1 LYS 2 HA -0.00 0.23 0.86 -0.75 4.32 4.65 1omgA1 LYS 2 HB2 -0.00 0.04 0.06 -0.04 1.87 1.92 1omgA1 LYS 2 HB3 0.00 -0.17 0.17 -0.04 1.79 1.75 1omgA1 LYS 2 HG2 -0.01 0.15 -0.18 -0.04 1.46 1.38 1omgA1 LYS 2 HG3 -0.01 0.05 -0.13 -0.04 1.46 1.32 1omgA1 LYS 2 HD2 -0.00 -0.07 0.01 -0.04 1.69 1.59 1omgA1 LYS 2 HD3 -0.00 0.02 -0.01 -0.04 1.68 1.64 1omgA1 LYS 2 HE2 -0.01 0.08 -0.03 -0.04 2.99 2.99 1omgA1 LYS 2 HE3 -0.00 -0.12 0.03 -0.04 2.99 2.86 1omgA1 GLY 3 H 0.01 0.13 0.06 -0.55 8.43 8.08 1omgA1 GLY 3 HA2 0.02 0.15 0.91 -0.51 4.01 4.58 1omgA1 GLY 3 HA3 0.01 0.01 0.42 -0.51 4.01 3.94 1omgA1 LYS 4 H 0.01 0.14 0.19 -0.55 8.42 8.21 1omgA1 LYS 4 HA 0.01 0.16 0.60 -0.75 4.32 4.33 1omgA1 LYS 4 HB2 0.01 -0.01 0.19 -0.04 1.87 2.02 1omgA1 LYS 4 HB3 0.01 0.03 -0.02 -0.04 1.79 1.77 1omgA1 LYS 4 HG2 0.01 0.15 0.11 -0.04 1.46 1.69 1omgA1 LYS 4 HG3 0.01 -0.00 0.06 -0.04 1.46 1.49 1omgA1 LYS 4 HD2 0.01 -0.01 0.00 -0.04 1.69 1.65 1omgA1 LYS 4 HD3 0.01 0.01 -0.00 -0.04 1.68 1.65 1omgA1 LYS 4 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.94 1omgA1 LYS 4 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 1omgA1 GLY 5 H 0.01 0.43 0.16 -0.55 8.43 8.49 1omgA1 GLY 5 HA2 0.01 0.01 0.31 -0.51 4.01 3.83 1omgA1 GLY 5 HA3 0.01 0.12 0.48 -0.51 4.01 4.11 1omgA1 ALA 6 H 0.01 0.17 -0.71 -0.55 8.40 7.33 1omgA1 ALA 6 HA 0.00 0.09 0.52 -0.75 4.34 4.20 1omgA1 ALA 6 HB3 0.01 0.05 -0.07 -0.04 1.41 1.36 1omgA1 LYS 7 H 0.00 0.13 0.17 -0.55 8.42 8.17 1omgA1 LYS 7 HA 0.01 0.16 0.51 -0.75 4.32 4.25 1omgA1 LYS 7 HB2 0.00 -0.03 0.20 -0.04 1.87 2.00 1omgA1 LYS 7 HB3 0.00 -0.03 0.06 -0.04 1.79 1.78 1omgA1 LYS 7 HG2 0.01 0.46 0.24 -0.04 1.46 2.13 1omgA1 LYS 7 HG3 0.00 -0.06 0.09 -0.04 1.46 1.46 1omgA1 LYS 7 HD2 0.00 -0.03 0.02 -0.04 1.69 1.63 1omgA1 LYS 7 HD3 0.00 -0.05 -0.04 -0.04 1.68 1.55 1omgA1 LYS 7 HE2 0.00 -0.09 -0.18 -0.04 2.99 2.68 1omgA1 LYS 7 HE3 0.01 0.17 -0.09 -0.04 2.99 3.03 1omgA1 CYS 8 H 0.01 0.31 -0.37 -0.55 8.50 7.91 1omgA1 CYS 8 HA 0.01 0.20 0.53 -0.75 4.58 4.57 1omgA1 CYS 8 HB2 0.04 -0.37 0.02 -0.04 2.97 2.62 1omgA1 CYS 8 HB3 0.02 0.19 -0.50 -0.04 2.97 2.64 1omgA1 SER 9 H 0.04 0.26 -0.12 -0.55 8.46 8.09 1omgA1 SER 9 HA 0.03 0.09 0.77 -0.75 4.49 4.62 1omgA1 SER 9 HB2 0.02 -0.00 -0.02 -0.04 3.95 3.91 1omgA1 SER 9 HB3 0.02 0.10 -0.21 -0.04 3.93 3.80 1omgA1 ARG 10 H 0.04 0.10 -0.04 -0.55 8.46 8.01 1omgA1 ARG 10 HA 0.06 0.09 0.33 -0.75 4.34 4.06 1omgA1 ARG 10 HB2 0.01 0.05 0.04 -0.04 1.90 1.96 1omgA1 ARG 10 HB3 0.02 0.27 0.25 -0.04 1.80 2.30 1omgA1 ARG 10 HG2 0.03 -0.18 0.12 -0.04 1.67 1.60 1omgA1 ARG 10 HG3 0.02 0.05 0.05 -0.04 1.67 1.75 1omgA1 ARG 10 HD2 0.01 0.03 0.16 -0.04 3.22 3.38 1omgA1 ARG 10 HD3 0.01 -0.03 0.08 -0.04 3.22 3.24 1omgA1 LEU 11 H 0.04 -0.01 -0.25 -0.55 8.37 7.60 1omgA1 LEU 11 HA 0.05 0.07 0.39 -0.75 4.35 4.11 1omgA1 LEU 11 HB2 0.03 -0.04 0.09 -0.04 1.64 1.67 1omgA1 LEU 11 HB3 0.04 -0.07 0.05 -0.04 1.64 1.62 1omgA1 LEU 11 HG 0.04 0.06 0.02 -0.04 1.64 1.71 1omgA1 LEU 11 HD13 0.02 -0.01 0.01 -0.04 0.93 0.91 1omgA1 LEU 11 HD23 0.02 0.00 -0.07 -0.04 0.89 0.81 1omgA1 MET 12 H 0.06 -0.05 -0.23 -0.55 8.47 7.69 1omgA1 MET 12 HA 0.07 0.22 0.73 -0.75 4.52 4.79 1omgA1 MET 12 HB2 0.01 -0.09 0.09 -0.04 2.15 2.12 1omgA1 MET 12 HB3 -0.03 0.05 0.11 -0.04 2.03 2.12 1omgA1 MET 12 HG2 0.02 0.09 -0.13 -0.04 2.63 2.58 1omgA1 MET 12 HG3 0.02 -0.09 -0.07 -0.04 2.56 2.38 1omgA1 MET 12 HE3 0.00 0.01 -0.03 -0.04 2.10 2.04 1omgA1 TYR 13 H 0.39 0.40 -0.54 -0.55 8.29 7.99 1omgA1 TYR 13 HA 0.00 -0.29 0.21 -0.75 4.56 3.73 1omgA1 TYR 13 HB2 0.00 -0.10 -0.10 -0.04 3.06 2.82 1omgA1 TYR 13 HB3 0.00 0.16 0.05 -0.04 2.98 3.15 1omgA1 TYR 13 HD2 0.00 0.06 -0.04 -0.04 7.15 7.13 1omgA1 TYR 13 HE2 0.00 0.06 0.01 -0.04 6.85 6.87 1omgA1 ASP 14 H -0.02 -0.07 0.17 -0.55 8.40 7.93 1omgA1 ASP 14 HA -0.26 0.25 0.70 -0.75 4.63 4.56 1omgA1 ASP 14 HB2 -0.04 -0.02 0.13 -0.04 2.71 2.73 1omgA1 ASP 14 HB3 -0.07 -0.02 0.18 -0.04 2.70 2.75 1omgA1 CYS 15 H 0.04 0.02 -0.54 -0.55 8.50 7.47 1omgA1 CYS 15 HA 0.02 0.02 0.54 -0.75 4.58 4.40 1omgA1 CYS 15 HB2 0.17 0.01 -0.21 -0.04 2.97 2.89 1omgA1 CYS 15 HB3 0.06 -0.00 -0.15 -0.04 2.97 2.84 1omgA1 CYS 16 H 0.03 0.50 0.13 -0.55 8.50 8.60 1omgA1 CYS 16 HA 0.04 0.11 0.41 -0.75 4.58 4.39 1omgA1 CYS 16 HB2 0.02 -0.08 0.18 -0.04 2.97 3.06 1omgA1 CYS 16 HB3 0.02 -0.05 0.01 -0.04 2.97 2.91 1omgA1 THR 17 H 0.04 0.13 -0.03 -0.55 8.28 7.88 1omgA1 THR 17 HA 0.06 0.15 0.62 -0.75 4.39 4.46 1omgA1 THR 17 HB 0.02 -0.01 -0.02 -0.04 4.32 4.27 1omgA1 THR 17 HG23 0.03 0.01 -0.15 -0.04 1.22 1.08 1omgA1 GLY 18 H 0.03 0.26 -0.06 -0.55 8.43 8.11 1omgA1 GLY 18 HA2 0.01 0.03 0.29 -0.51 4.01 3.83 1omgA1 GLY 18 HA3 0.02 0.03 0.58 -0.51 4.01 4.14 1omgA1 SER 19 H 0.03 0.15 0.07 -0.55 8.46 8.16 1omgA1 SER 19 HA -0.01 0.23 0.63 -0.75 4.49 4.59 1omgA1 SER 19 HB2 0.01 -0.04 -0.05 -0.04 3.95 3.82 1omgA1 SER 19 HB3 -0.00 -0.14 0.11 -0.04 3.93 3.86 1omgA1 CYS 20 H 0.01 0.18 -0.01 -0.55 8.50 8.13 1omgA1 CYS 20 HA 0.04 0.39 0.57 -0.75 4.58 4.82 1omgA1 CYS 20 HB2 0.12 0.17 -0.36 -0.04 2.97 2.86 1omgA1 CYS 20 HB3 0.06 -0.00 -0.03 -0.04 2.97 2.96 1omgA1 ARG 21 H 0.02 0.58 0.26 -0.55 8.46 8.76 1omgA1 ARG 21 HA 0.01 0.08 0.79 -0.75 4.34 4.46 1omgA1 ARG 21 HB2 0.00 0.11 -0.05 -0.04 1.90 1.92 1omgA1 ARG 21 HB3 0.01 -0.00 -0.01 -0.04 1.80 1.76 1omgA1 ARG 21 HG2 0.00 0.03 -0.13 -0.04 1.67 1.53 1omgA1 ARG 21 HG3 0.01 -0.15 0.10 -0.04 1.67 1.58 1omgA1 ARG 21 HD2 0.00 0.02 0.05 -0.04 3.22 3.26 1omgA1 ARG 21 HD3 0.00 0.03 -0.01 -0.04 3.22 3.20 1omgA1 SER 22 H 0.01 0.19 0.18 -0.55 8.46 8.29 1omgA1 SER 22 HA 0.01 0.05 0.37 -0.75 4.49 4.17 1omgA1 SER 22 HB2 0.01 0.02 -0.53 -0.04 3.95 3.40 1omgA1 SER 22 HB3 0.01 0.04 0.15 -0.04 3.93 4.09 1omgA1 GLY 23 H 0.01 -0.14 -0.62 -0.55 8.43 7.14 1omgA1 GLY 23 HA2 0.01 0.25 0.39 -0.51 4.01 4.16 1omgA1 GLY 23 HA3 0.01 0.15 0.72 -0.51 4.01 4.38 1omgA1 LYS 24 H 0.02 0.11 -0.13 -0.55 8.42 7.87 1omgA1 LYS 24 HA 0.01 0.17 0.69 -0.75 4.32 4.44 1omgA1 LYS 24 HB2 0.01 0.04 -0.10 -0.04 1.87 1.78 1omgA1 LYS 24 HB3 0.01 -0.05 -0.10 -0.04 1.79 1.61 1omgA1 LYS 24 HG2 0.01 0.30 -0.28 -0.04 1.46 1.45 1omgA1 LYS 24 HG3 0.01 0.03 -0.35 -0.04 1.46 1.10 1omgA1 LYS 24 HD2 0.01 -0.07 -0.08 -0.04 1.69 1.51 1omgA1 LYS 24 HD3 0.01 0.08 -0.09 -0.04 1.68 1.63 1omgA1 LYS 24 HE2 0.00 0.00 -0.02 -0.04 2.99 2.93 1omgA1 LYS 24 HE3 0.00 0.03 -0.07 -0.04 2.99 2.92 1omgA1 CYS 25 H 0.02 0.34 -0.10 -0.55 8.50 8.21 1omgA1 CYS 25 HA 0.04 0.31 0.34 -0.75 4.58 4.51 1omgA1 CYS 25 HB2 0.02 -0.35 0.27 -0.04 2.97 2.87 1omgA1 CYS 25 HB3 0.03 -0.05 0.06 -0.04 2.97 2.97