============================================================================= 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 -1.119 -2.998 9.597 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mvjA7 CYS 1 HA 0.01 0.03 0.23 -0.75 4.58 4.10 1mvjA7 CYS 1 HB2 0.01 -0.19 0.00 -0.04 2.97 2.76 1mvjA7 CYS 1 HB3 0.02 0.08 0.01 -0.04 2.97 3.04 1mvjA7 LYS 2 H 0.01 0.29 0.09 -0.55 8.42 8.26 1mvjA7 LYS 2 HA 0.00 0.16 0.48 -0.75 4.32 4.21 1mvjA7 LYS 2 HB2 -0.01 -0.16 -0.14 -0.04 1.87 1.53 1mvjA7 LYS 2 HB3 -0.01 -0.01 0.00 -0.04 1.79 1.73 1mvjA7 LYS 2 HG2 -0.00 0.04 -0.12 -0.04 1.46 1.33 1mvjA7 LYS 2 HG3 -0.00 0.04 -0.05 -0.04 1.46 1.41 1mvjA7 LYS 2 HD2 0.00 0.04 -0.25 -0.04 1.69 1.45 1mvjA7 LYS 2 HD3 0.01 0.16 -0.19 -0.04 1.68 1.62 1mvjA7 LYS 2 HE2 0.01 0.05 -0.02 -0.04 2.99 2.98 1mvjA7 LYS 2 HE3 0.00 -0.07 -0.04 -0.04 2.99 2.85 1mvjA7 LEU 3 H -0.00 0.16 0.14 -0.55 8.37 8.11 1mvjA7 LEU 3 HA -0.00 0.14 0.83 -0.75 4.35 4.56 1mvjA7 LEU 3 HB2 -0.00 0.08 -0.03 -0.04 1.64 1.65 1mvjA7 LEU 3 HB3 -0.00 0.02 -0.02 -0.04 1.64 1.60 1mvjA7 LEU 3 HG -0.00 0.03 0.00 -0.04 1.64 1.63 1mvjA7 LEU 3 HD13 -0.00 -0.01 -0.04 -0.04 0.93 0.84 1mvjA7 LEU 3 HD23 -0.00 -0.04 0.09 -0.04 0.89 0.90 1mvjA7 LYS 4 H -0.01 0.15 0.11 -0.55 8.42 8.12 1mvjA7 LYS 4 HA -0.01 -0.03 0.39 -0.75 4.32 3.92 1mvjA7 LYS 4 HB2 -0.01 -0.02 0.12 -0.04 1.87 1.93 1mvjA7 LYS 4 HB3 -0.01 0.03 0.10 -0.04 1.79 1.87 1mvjA7 LYS 4 HG2 -0.01 0.15 0.01 -0.04 1.46 1.57 1mvjA7 LYS 4 HG3 -0.01 -0.00 -0.01 -0.04 1.46 1.40 1mvjA7 LYS 4 HD2 -0.01 -0.01 -0.08 -0.04 1.69 1.55 1mvjA7 LYS 4 HD3 -0.01 0.00 -0.44 -0.04 1.68 1.19 1mvjA7 LYS 4 HE2 -0.01 0.10 -0.08 -0.04 2.99 2.95 1mvjA7 LYS 4 HE3 -0.01 -0.02 -0.06 -0.04 2.99 2.86 1mvjA7 GLY 5 H -0.01 0.26 0.21 -0.55 8.43 8.34 1mvjA7 GLY 5 HA2 -0.01 -0.01 0.30 -0.51 4.01 3.79 1mvjA7 GLY 5 HA3 -0.01 0.17 0.64 -0.51 4.01 4.30 1mvjA7 GLN 6 H -0.01 0.18 0.06 -0.55 8.47 8.15 1mvjA7 GLN 6 HA -0.01 0.17 0.75 -0.75 4.36 4.52 1mvjA7 GLN 6 HB2 -0.01 0.05 0.01 -0.04 2.15 2.16 1mvjA7 GLN 6 HB3 -0.01 -0.07 0.05 -0.04 2.02 1.96 1mvjA7 GLN 6 HG2 -0.00 0.12 0.02 -0.04 2.40 2.50 1mvjA7 GLN 6 HG3 -0.00 0.03 0.10 -0.04 2.39 2.47 1mvjA7 GLN 6 HE21 0.00 0.12 0.01 -0.04 6.97 7.05 1mvjA7 GLN 6 HE22 -0.00 0.07 0.00 -0.04 7.69 7.72 1mvjA7 SER 7 H -0.01 0.13 0.15 -0.55 8.46 8.20 1mvjA7 SER 7 HA -0.01 0.23 0.53 -0.75 4.49 4.49 1mvjA7 SER 7 HB2 -0.00 0.04 0.05 -0.04 3.95 3.99 1mvjA7 SER 7 HB3 -0.00 0.02 0.15 -0.04 3.93 4.05 1mvjA7 CYS 8 H -0.01 0.65 0.31 -0.55 8.50 8.90 1mvjA7 CYS 8 HA -0.01 0.14 0.44 -0.75 4.58 4.40 1mvjA7 CYS 8 HB2 -0.02 -0.17 0.02 -0.04 2.97 2.76 1mvjA7 CYS 8 HB3 -0.01 0.16 -0.20 -0.04 2.97 2.88 1mvjA7 ARG 9 H -0.01 0.17 0.11 -0.55 8.46 8.18 1mvjA7 ARG 9 HA -0.01 0.12 0.81 -0.75 4.34 4.50 1mvjA7 ARG 9 HB2 -0.00 -0.01 0.07 -0.04 1.90 1.92 1mvjA7 ARG 9 HB3 -0.00 0.12 -0.01 -0.04 1.80 1.87 1mvjA7 ARG 9 HG2 -0.00 0.03 -0.01 -0.04 1.67 1.65 1mvjA7 ARG 9 HG3 -0.00 0.12 -0.25 -0.04 1.67 1.50 1mvjA7 ARG 9 HD2 0.00 -0.00 -0.15 -0.04 3.22 3.03 1mvjA7 ARG 9 HD3 0.00 0.02 -0.05 -0.04 3.22 3.15 1mvjA7 LYS 10 H -0.02 0.16 0.06 -0.55 8.42 8.07 1mvjA7 LYS 10 HA -0.06 -0.02 0.21 -0.75 4.32 3.70 1mvjA7 LYS 10 HB2 -0.02 -0.06 0.06 -0.04 1.87 1.80 1mvjA7 LYS 10 HB3 -0.01 0.10 -0.02 -0.04 1.79 1.81 1mvjA7 LYS 10 HG2 -0.03 0.05 -0.02 -0.04 1.46 1.42 1mvjA7 LYS 10 HG3 -0.05 0.22 -0.03 -0.04 1.46 1.56 1mvjA7 LYS 10 HD2 -0.02 -0.11 0.05 -0.04 1.69 1.56 1mvjA7 LYS 10 HD3 -0.01 0.04 0.01 -0.04 1.68 1.68 1mvjA7 LYS 10 HE2 -0.01 0.03 0.05 -0.04 2.99 3.02 1mvjA7 LYS 10 HE3 -0.03 0.06 0.14 -0.04 2.99 3.12 1mvjA7 THR 11 H -0.11 0.20 0.19 -0.55 8.28 8.01 1mvjA7 THR 11 HA -0.06 0.04 0.36 -0.75 4.39 3.98 1mvjA7 THR 11 HB 0.02 -0.05 -0.20 -0.04 4.32 4.05 1mvjA7 THR 11 HG23 0.05 0.05 -0.05 -0.04 1.22 1.23 1mvjA7 SER 12 H -0.03 0.15 -0.55 -0.55 8.46 7.48 1mvjA7 SER 12 HA 0.09 0.20 0.57 -0.75 4.49 4.59 1mvjA7 SER 12 HB2 0.01 0.10 0.03 -0.04 3.95 4.05 1mvjA7 SER 12 HB3 0.01 -0.22 0.09 -0.04 3.93 3.77 1mvjA7 TYR 13 H -0.13 -0.12 -0.15 -0.55 8.29 7.34 1mvjA7 TYR 13 HA 0.00 0.11 0.27 -0.75 4.56 4.19 1mvjA7 TYR 13 HB2 0.00 0.13 -0.36 -0.04 3.06 2.79 1mvjA7 TYR 13 HB3 0.00 0.06 0.15 -0.04 2.98 3.15 1mvjA7 TYR 13 HD2 0.00 0.17 -0.20 -0.04 7.15 7.08 1mvjA7 TYR 13 HE2 0.00 0.01 -0.02 -0.04 6.85 6.80 1mvjA7 ASP 14 H 0.01 -0.18 -0.45 -0.55 8.40 7.24 1mvjA7 ASP 14 HA 0.04 0.20 0.47 -0.75 4.63 4.59 1mvjA7 ASP 14 HB2 0.00 -0.19 0.05 -0.04 2.71 2.54 1mvjA7 ASP 14 HB3 0.01 -0.00 -0.05 -0.04 2.70 2.61 1mvjA7 CYS 15 H -0.02 -0.10 -0.19 -0.55 8.50 7.64 1mvjA7 CYS 15 HA -0.00 -0.11 0.47 -0.75 4.58 4.19 1mvjA7 CYS 15 HB2 -0.03 -0.01 -0.55 -0.04 2.97 2.33 1mvjA7 CYS 15 HB3 -0.02 0.01 -0.34 -0.04 2.97 2.58 1mvjA7 CYS 16 H 0.00 0.52 0.11 -0.55 8.50 8.59 1mvjA7 CYS 16 HA 0.02 0.14 0.37 -0.75 4.58 4.35 1mvjA7 CYS 16 HB2 0.00 -0.02 0.23 -0.04 2.97 3.13 1mvjA7 CYS 16 HB3 0.01 -0.03 -0.03 -0.04 2.97 2.87 1mvjA7 SER 17 H 0.00 0.07 -0.15 -0.55 8.46 7.84 1mvjA7 SER 17 HA 0.01 0.12 0.35 -0.75 4.49 4.21 1mvjA7 SER 17 HB2 -0.01 0.03 0.08 -0.04 3.95 4.01 1mvjA7 SER 17 HB3 -0.00 -0.01 0.06 -0.04 3.93 3.94 1mvjA7 GLY 18 H 0.00 0.36 -1.12 -0.55 8.43 7.13 1mvjA7 GLY 18 HA2 0.04 0.09 0.21 -0.51 4.01 3.84 1mvjA7 GLY 18 HA3 -0.04 0.06 0.74 -0.51 4.01 4.26 1mvjA7 SER 19 H -0.17 0.25 0.08 -0.55 8.46 8.08 1mvjA7 SER 19 HA -0.19 -0.00 0.74 -0.75 4.49 4.28 1mvjA7 SER 19 HB2 -0.41 0.17 0.07 -0.04 3.95 3.73 1mvjA7 SER 19 HB3 -0.40 -0.32 0.23 -0.04 3.93 3.39 1mvjA7 CYS 20 H -0.13 0.04 0.07 -0.55 8.50 7.93 1mvjA7 CYS 20 HA -0.06 0.14 0.51 -0.75 4.58 4.42 1mvjA7 CYS 20 HB2 -0.05 0.07 -0.41 -0.04 2.97 2.54 1mvjA7 CYS 20 HB3 -0.04 -0.07 -0.58 -0.04 2.97 2.24 1mvjA7 GLY 21 H -0.03 0.12 0.21 -0.55 8.43 8.18 1mvjA7 GLY 21 HA2 -0.03 -0.00 0.34 -0.51 4.01 3.81 1mvjA7 GLY 21 HA3 -0.04 0.25 0.67 -0.51 4.01 4.38 1mvjA7 ARG 22 H -0.03 0.17 0.27 -0.55 8.46 8.31 1mvjA7 ARG 22 HA -0.01 0.27 0.69 -0.75 4.34 4.53 1mvjA7 ARG 22 HB2 -0.02 -0.06 0.09 -0.04 1.90 1.87 1mvjA7 ARG 22 HB3 -0.01 0.08 0.16 -0.04 1.80 1.99 1mvjA7 ARG 22 HG2 -0.02 -0.07 -0.17 -0.04 1.67 1.37 1mvjA7 ARG 22 HG3 -0.02 0.08 -0.10 -0.04 1.67 1.59 1mvjA7 ARG 22 HD2 -0.01 0.02 0.02 -0.04 3.22 3.20 1mvjA7 ARG 22 HD3 -0.01 0.04 -0.07 -0.04 3.22 3.14 1mvjA7 SER 23 H -0.02 0.11 -0.81 -0.55 8.46 7.20 1mvjA7 SER 23 HA -0.01 0.05 0.24 -0.75 4.49 4.02 1mvjA7 SER 23 HB2 -0.01 0.01 0.14 -0.04 3.95 4.05 1mvjA7 SER 23 HB3 -0.01 0.00 -0.25 -0.04 3.93 3.64 1mvjA7 GLY 24 H -0.02 -0.18 -0.12 -0.55 8.43 7.57 1mvjA7 GLY 24 HA2 -0.01 0.12 0.34 -0.51 4.01 3.95 1mvjA7 GLY 24 HA3 -0.01 0.26 0.78 -0.51 4.01 4.53 1mvjA7 LYS 25 H -0.02 -0.10 -0.26 -0.55 8.42 7.49 1mvjA7 LYS 25 HA -0.01 0.38 0.68 -0.75 4.32 4.61 1mvjA7 LYS 25 HB2 -0.01 0.13 -0.14 -0.04 1.87 1.81 1mvjA7 LYS 25 HB3 -0.01 0.13 -0.01 -0.04 1.79 1.85 1mvjA7 LYS 25 HG2 -0.02 -0.03 -0.32 -0.04 1.46 1.05 1mvjA7 LYS 25 HG3 -0.01 -0.21 -0.00 -0.04 1.46 1.19 1mvjA7 LYS 25 HD2 -0.01 0.02 -0.01 -0.04 1.69 1.64 1mvjA7 LYS 25 HD3 -0.01 0.02 -0.03 -0.04 1.68 1.63 1mvjA7 LYS 25 HE2 -0.01 0.03 0.01 -0.04 2.99 2.98 1mvjA7 LYS 25 HE3 -0.01 0.08 -0.02 -0.04 2.99 2.99 1mvjA7 CYS 26 H -0.02 0.40 0.08 -0.55 8.50 8.42 1mvjA7 CYS 26 HA -0.04 0.05 0.09 -0.75 4.58 3.93 1mvjA7 CYS 26 HB2 -0.02 -0.15 0.19 -0.04 2.97 2.95 1mvjA7 CYS 26 HB3 -0.02 0.01 -0.21 -0.04 2.97 2.71