============================================================================= 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 -1.704 -2.572 7.928 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mvjA9 CYS 1 HA 0.01 0.08 0.20 -0.75 4.58 4.12 1mvjA9 CYS 1 HB2 0.02 -0.17 -0.08 -0.04 2.97 2.69 1mvjA9 CYS 1 HB3 0.02 0.07 0.00 -0.04 2.97 3.02 1mvjA9 LYS 2 H 0.01 0.25 0.22 -0.55 8.42 8.35 1mvjA9 LYS 2 HA 0.01 0.22 0.68 -0.75 4.32 4.47 1mvjA9 LYS 2 HB2 0.01 -0.19 -0.08 -0.04 1.87 1.56 1mvjA9 LYS 2 HB3 0.00 -0.02 0.05 -0.04 1.79 1.78 1mvjA9 LYS 2 HG2 0.01 0.19 -0.29 -0.04 1.46 1.33 1mvjA9 LYS 2 HG3 0.00 -0.04 -0.21 -0.04 1.46 1.17 1mvjA9 LYS 2 HD2 0.00 0.02 -0.04 -0.04 1.69 1.63 1mvjA9 LYS 2 HD3 0.00 0.07 -0.18 -0.04 1.68 1.53 1mvjA9 LYS 2 HE2 0.00 0.04 -0.08 -0.04 2.99 2.91 1mvjA9 LYS 2 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.91 1mvjA9 LEU 3 H 0.00 0.14 0.14 -0.55 8.37 8.11 1mvjA9 LEU 3 HA 0.01 0.16 0.78 -0.75 4.35 4.54 1mvjA9 LEU 3 HB2 0.00 0.07 0.03 -0.04 1.64 1.70 1mvjA9 LEU 3 HB3 0.00 0.03 -0.01 -0.04 1.64 1.63 1mvjA9 LEU 3 HG 0.00 0.05 0.02 -0.04 1.64 1.67 1mvjA9 LEU 3 HD13 0.00 0.01 -0.02 -0.04 0.93 0.89 1mvjA9 LEU 3 HD23 0.00 -0.03 0.09 -0.04 0.89 0.92 1mvjA9 LYS 4 H 0.01 0.17 0.13 -0.55 8.42 8.17 1mvjA9 LYS 4 HA 0.01 -0.08 0.45 -0.75 4.32 3.94 1mvjA9 LYS 4 HB2 0.01 -0.02 0.14 -0.04 1.87 1.96 1mvjA9 LYS 4 HB3 0.00 0.04 0.12 -0.04 1.79 1.92 1mvjA9 LYS 4 HG2 0.01 0.02 0.02 -0.04 1.46 1.46 1mvjA9 LYS 4 HG3 0.01 0.01 -0.00 -0.04 1.46 1.43 1mvjA9 LYS 4 HD2 0.00 -0.02 -0.17 -0.04 1.69 1.47 1mvjA9 LYS 4 HD3 0.00 0.07 -0.43 -0.04 1.68 1.29 1mvjA9 LYS 4 HE2 0.00 0.01 -0.06 -0.04 2.99 2.90 1mvjA9 LYS 4 HE3 0.00 -0.01 -0.05 -0.04 2.99 2.90 1mvjA9 GLY 5 H 0.00 0.27 0.23 -0.55 8.43 8.39 1mvjA9 GLY 5 HA2 -0.00 -0.10 0.31 -0.51 4.01 3.70 1mvjA9 GLY 5 HA3 0.00 0.10 0.43 -0.51 4.01 4.03 1mvjA9 GLN 6 H 0.00 0.13 0.05 -0.55 8.47 8.11 1mvjA9 GLN 6 HA -0.00 0.21 0.73 -0.75 4.36 4.54 1mvjA9 GLN 6 HB2 0.00 0.01 -0.05 -0.04 2.15 2.07 1mvjA9 GLN 6 HB3 0.00 -0.04 0.05 -0.04 2.02 1.99 1mvjA9 GLN 6 HG2 -0.00 0.13 0.02 -0.04 2.40 2.51 1mvjA9 GLN 6 HG3 -0.00 -0.00 0.14 -0.04 2.39 2.48 1mvjA9 GLN 6 HE21 0.00 0.08 0.04 -0.04 6.97 7.05 1mvjA9 GLN 6 HE22 0.00 0.07 0.00 -0.04 7.69 7.72 1mvjA9 SER 7 H -0.00 0.14 0.13 -0.55 8.46 8.18 1mvjA9 SER 7 HA -0.01 0.08 0.44 -0.75 4.49 4.25 1mvjA9 SER 7 HB2 -0.01 0.06 0.03 -0.04 3.95 3.99 1mvjA9 SER 7 HB3 -0.01 0.02 0.14 -0.04 3.93 4.05 1mvjA9 CYS 8 H -0.02 0.51 0.34 -0.55 8.50 8.79 1mvjA9 CYS 8 HA -0.02 0.14 0.49 -0.75 4.58 4.44 1mvjA9 CYS 8 HB2 -0.04 -0.18 0.08 -0.04 2.97 2.79 1mvjA9 CYS 8 HB3 -0.01 0.09 -0.27 -0.04 2.97 2.73 1mvjA9 ARG 9 H -0.05 0.15 0.12 -0.55 8.46 8.12 1mvjA9 ARG 9 HA -0.05 0.12 0.70 -0.75 4.34 4.36 1mvjA9 ARG 9 HB2 -0.05 -0.04 0.01 -0.04 1.90 1.78 1mvjA9 ARG 9 HB3 -0.05 0.12 0.02 -0.04 1.80 1.84 1mvjA9 ARG 9 HG2 -0.03 0.04 0.04 -0.04 1.67 1.68 1mvjA9 ARG 9 HG3 -0.03 -0.00 -0.44 -0.04 1.67 1.16 1mvjA9 ARG 9 HD2 -0.02 0.02 -0.07 -0.04 3.22 3.11 1mvjA9 ARG 9 HD3 -0.03 -0.00 -0.05 -0.04 3.22 3.10 1mvjA9 LYS 10 H -0.07 0.17 0.09 -0.55 8.42 8.06 1mvjA9 LYS 10 HA -0.15 0.02 0.24 -0.75 4.32 3.68 1mvjA9 LYS 10 HB2 -0.08 0.11 0.08 -0.04 1.87 1.94 1mvjA9 LYS 10 HB3 -0.06 -0.11 0.12 -0.04 1.79 1.70 1mvjA9 LYS 10 HG2 -0.05 -0.04 0.09 -0.04 1.46 1.41 1mvjA9 LYS 10 HG3 -0.06 0.07 -0.14 -0.04 1.46 1.29 1mvjA9 LYS 10 HD2 -0.03 0.05 -0.02 -0.04 1.69 1.65 1mvjA9 LYS 10 HD3 -0.03 -0.02 0.02 -0.04 1.68 1.61 1mvjA9 LYS 10 HE2 -0.03 0.02 -0.03 -0.04 2.99 2.91 1mvjA9 LYS 10 HE3 -0.02 0.04 -0.01 -0.04 2.99 2.96 1mvjA9 THR 11 H -0.37 0.22 0.11 -0.55 8.28 7.69 1mvjA9 THR 11 HA -0.61 0.08 0.32 -0.75 4.39 3.42 1mvjA9 THR 11 HB -0.09 0.15 0.06 -0.04 4.32 4.39 1mvjA9 THR 11 HG23 0.04 0.01 0.06 -0.04 1.22 1.29 1mvjA9 SER 12 H -0.36 0.14 -0.80 -0.55 8.46 6.89 1mvjA9 SER 12 HA -0.08 0.20 0.56 -0.75 4.49 4.42 1mvjA9 SER 12 HB2 -0.09 0.06 -0.03 -0.04 3.95 3.85 1mvjA9 SER 12 HB3 -0.10 -0.18 0.12 -0.04 3.93 3.73 1mvjA9 TYR 13 H -0.45 0.03 -0.03 -0.55 8.29 7.30 1mvjA9 TYR 13 HA 0.00 -0.08 0.27 -0.75 4.56 4.00 1mvjA9 TYR 13 HB2 0.00 0.25 -0.12 -0.04 3.06 3.15 1mvjA9 TYR 13 HB3 0.00 0.05 0.14 -0.04 2.98 3.13 1mvjA9 TYR 13 HD2 0.00 0.15 -0.14 -0.04 7.15 7.11 1mvjA9 TYR 13 HE2 0.00 0.07 0.00 -0.04 6.85 6.88 1mvjA9 ASP 14 H -0.00 -0.07 -0.66 -0.55 8.40 7.12 1mvjA9 ASP 14 HA 0.04 0.18 0.32 -0.75 4.63 4.41 1mvjA9 ASP 14 HB2 0.01 0.06 0.03 -0.04 2.71 2.77 1mvjA9 ASP 14 HB3 0.00 0.05 0.02 -0.04 2.70 2.73 1mvjA9 CYS 15 H 0.03 -0.14 -0.52 -0.55 8.50 7.32 1mvjA9 CYS 15 HA 0.02 -0.03 0.50 -0.75 4.58 4.32 1mvjA9 CYS 15 HB2 0.04 -0.28 -0.10 -0.04 2.97 2.59 1mvjA9 CYS 15 HB3 0.02 0.12 -0.12 -0.04 2.97 2.95 1mvjA9 CYS 16 H 0.02 0.59 0.21 -0.55 8.50 8.76 1mvjA9 CYS 16 HA 0.02 0.18 0.41 -0.75 4.58 4.43 1mvjA9 CYS 16 HB2 0.01 -0.15 0.27 -0.04 2.97 3.06 1mvjA9 CYS 16 HB3 0.01 0.01 0.02 -0.04 2.97 2.98 1mvjA9 SER 17 H 0.02 0.05 -0.03 -0.55 8.46 7.96 1mvjA9 SER 17 HA 0.02 0.19 0.42 -0.75 4.49 4.36 1mvjA9 SER 17 HB2 0.02 0.08 0.04 -0.04 3.95 4.05 1mvjA9 SER 17 HB3 0.01 0.04 0.07 -0.04 3.93 4.01 1mvjA9 GLY 18 H 0.05 -0.02 -1.07 -0.55 8.43 6.85 1mvjA9 GLY 18 HA2 0.13 -0.10 0.16 -0.51 4.01 3.69 1mvjA9 GLY 18 HA3 0.14 0.20 0.33 -0.51 4.01 4.16 1mvjA9 SER 19 H 0.05 -0.08 -0.40 -0.55 8.46 7.48 1mvjA9 SER 19 HA 0.05 0.24 0.33 -0.75 4.49 4.36 1mvjA9 SER 19 HB2 0.02 -0.14 -0.02 -0.04 3.95 3.77 1mvjA9 SER 19 HB3 0.02 -0.02 -0.09 -0.04 3.93 3.80 1mvjA9 CYS 20 H 0.02 -0.07 -0.28 -0.55 8.50 7.62 1mvjA9 CYS 20 HA -0.02 0.08 0.42 -0.75 4.58 4.31 1mvjA9 CYS 20 HB2 -0.04 -0.10 -0.05 -0.04 2.97 2.74 1mvjA9 CYS 20 HB3 -0.13 -0.01 -0.11 -0.04 2.97 2.67 1mvjA9 GLY 21 H -0.03 0.13 0.23 -0.55 8.43 8.21 1mvjA9 GLY 21 HA2 -0.04 -0.08 0.34 -0.51 4.01 3.72 1mvjA9 GLY 21 HA3 -0.03 0.30 0.83 -0.51 4.01 4.60 1mvjA9 ARG 22 H -0.02 0.09 0.24 -0.55 8.46 8.22 1mvjA9 ARG 22 HA -0.00 0.28 0.65 -0.75 4.34 4.51 1mvjA9 ARG 22 HB2 -0.00 -0.04 -0.10 -0.04 1.90 1.72 1mvjA9 ARG 22 HB3 -0.01 -0.10 -0.00 -0.04 1.80 1.65 1mvjA9 ARG 22 HG2 -0.00 0.03 0.04 -0.04 1.67 1.70 1mvjA9 ARG 22 HG3 -0.00 0.08 0.02 -0.04 1.67 1.73 1mvjA9 ARG 22 HD2 0.00 0.05 -0.05 -0.04 3.22 3.18 1mvjA9 ARG 22 HD3 0.00 -0.03 -0.12 -0.04 3.22 3.03 1mvjA9 SER 23 H -0.01 0.10 -0.71 -0.55 8.46 7.29 1mvjA9 SER 23 HA -0.01 0.07 0.23 -0.75 4.49 4.03 1mvjA9 SER 23 HB2 -0.01 0.01 0.15 -0.04 3.95 4.06 1mvjA9 SER 23 HB3 -0.01 0.03 -0.23 -0.04 3.93 3.68 1mvjA9 GLY 24 H -0.02 -0.17 -0.10 -0.55 8.43 7.59 1mvjA9 GLY 24 HA2 -0.02 -0.00 0.28 -0.51 4.01 3.75 1mvjA9 GLY 24 HA3 -0.02 0.27 0.75 -0.51 4.01 4.51 1mvjA9 LYS 25 H -0.01 -0.05 -0.23 -0.55 8.42 7.57 1mvjA9 LYS 25 HA -0.01 0.32 0.76 -0.75 4.32 4.64 1mvjA9 LYS 25 HB2 -0.01 0.11 -0.17 -0.04 1.87 1.75 1mvjA9 LYS 25 HB3 -0.01 0.01 -0.13 -0.04 1.79 1.62 1mvjA9 LYS 25 HG2 -0.00 0.11 -0.11 -0.04 1.46 1.42 1mvjA9 LYS 25 HG3 -0.00 -0.24 -0.40 -0.04 1.46 0.78 1mvjA9 LYS 25 HD2 -0.00 -0.05 -0.54 -0.04 1.69 1.05 1mvjA9 LYS 25 HD3 -0.01 0.00 -0.29 -0.04 1.68 1.34 1mvjA9 LYS 25 HE2 -0.00 -0.02 -0.10 -0.04 2.99 2.82 1mvjA9 LYS 25 HE3 -0.00 -0.02 -0.11 -0.04 2.99 2.81 1mvjA9 CYS 26 H -0.01 0.40 0.03 -0.55 8.50 8.37 1mvjA9 CYS 26 HA -0.01 0.02 0.23 -0.75 4.58 4.07 1mvjA9 CYS 26 HB2 0.00 -0.25 0.30 -0.04 2.97 2.99 1mvjA9 CYS 26 HB3 0.01 -0.03 0.01 -0.04 2.97 2.92