============================================================================= 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 -1.778 -2.477 7.229 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mvjA12 CYS 1 HA 0.01 0.03 0.18 -0.75 4.58 4.05 1mvjA12 CYS 1 HB2 0.02 -0.17 0.03 -0.04 2.97 2.80 1mvjA12 CYS 1 HB3 0.02 0.07 0.01 -0.04 2.97 3.02 1mvjA12 LYS 2 H 0.02 0.32 0.25 -0.55 8.42 8.46 1mvjA12 LYS 2 HA 0.01 0.21 0.79 -0.75 4.32 4.57 1mvjA12 LYS 2 HB2 0.01 -0.18 -0.17 -0.04 1.87 1.49 1mvjA12 LYS 2 HB3 0.01 -0.04 0.05 -0.04 1.79 1.77 1mvjA12 LYS 2 HG2 0.01 0.11 -0.25 -0.04 1.46 1.29 1mvjA12 LYS 2 HG3 0.01 -0.12 -0.27 -0.04 1.46 1.03 1mvjA12 LYS 2 HD2 0.00 -0.06 -0.07 -0.04 1.69 1.52 1mvjA12 LYS 2 HD3 0.00 0.10 -0.10 -0.04 1.68 1.63 1mvjA12 LYS 2 HE2 0.00 -0.04 -0.08 -0.04 2.99 2.83 1mvjA12 LYS 2 HE3 0.00 0.00 -0.04 -0.04 2.99 2.91 1mvjA12 LEU 3 H 0.01 0.15 0.13 -0.55 8.37 8.12 1mvjA12 LEU 3 HA 0.01 0.14 0.77 -0.75 4.35 4.51 1mvjA12 LEU 3 HB2 0.00 0.05 0.04 -0.04 1.64 1.70 1mvjA12 LEU 3 HB3 0.00 0.06 0.02 -0.04 1.64 1.68 1mvjA12 LEU 3 HG 0.00 0.04 0.03 -0.04 1.64 1.67 1mvjA12 LEU 3 HD13 0.00 0.03 0.01 -0.04 0.93 0.93 1mvjA12 LEU 3 HD23 0.01 -0.03 0.09 -0.04 0.89 0.91 1mvjA12 LYS 4 H 0.01 0.15 0.13 -0.55 8.42 8.14 1mvjA12 LYS 4 HA 0.01 -0.07 0.38 -0.75 4.32 3.88 1mvjA12 LYS 4 HB2 0.01 -0.01 0.12 -0.04 1.87 1.95 1mvjA12 LYS 4 HB3 0.00 0.03 0.06 -0.04 1.79 1.85 1mvjA12 LYS 4 HG2 0.01 0.01 0.04 -0.04 1.46 1.48 1mvjA12 LYS 4 HG3 0.01 0.02 -0.01 -0.04 1.46 1.43 1mvjA12 LYS 4 HD2 0.00 0.01 -0.41 -0.04 1.69 1.25 1mvjA12 LYS 4 HD3 0.00 0.05 -0.09 -0.04 1.68 1.60 1mvjA12 LYS 4 HE2 0.00 0.01 -0.04 -0.04 2.99 2.92 1mvjA12 LYS 4 HE3 0.00 -0.03 -0.05 -0.04 2.99 2.88 1mvjA12 GLY 5 H 0.00 0.31 0.16 -0.55 8.43 8.36 1mvjA12 GLY 5 HA2 0.00 0.03 0.24 -0.51 4.01 3.77 1mvjA12 GLY 5 HA3 0.00 0.12 0.44 -0.51 4.01 4.06 1mvjA12 GLN 6 H 0.00 0.21 -0.10 -0.55 8.47 8.03 1mvjA12 GLN 6 HA -0.00 0.15 0.60 -0.75 4.36 4.36 1mvjA12 GLN 6 HB2 0.00 0.20 0.08 -0.04 2.15 2.39 1mvjA12 GLN 6 HB3 -0.00 0.03 -0.16 -0.04 2.02 1.84 1mvjA12 GLN 6 HG2 0.00 -0.00 0.04 -0.04 2.40 2.40 1mvjA12 GLN 6 HG3 -0.00 0.03 0.06 -0.04 2.39 2.44 1mvjA12 GLN 6 HE21 0.00 0.06 0.04 -0.04 6.97 7.03 1mvjA12 GLN 6 HE22 0.00 0.05 -0.01 -0.04 7.69 7.69 1mvjA12 SER 7 H -0.00 0.16 0.17 -0.55 8.46 8.24 1mvjA12 SER 7 HA -0.01 0.26 0.56 -0.75 4.49 4.54 1mvjA12 SER 7 HB2 -0.01 0.03 0.07 -0.04 3.95 4.00 1mvjA12 SER 7 HB3 -0.01 0.03 0.18 -0.04 3.93 4.10 1mvjA12 CYS 8 H -0.02 0.21 -0.31 -0.55 8.50 7.83 1mvjA12 CYS 8 HA -0.03 0.14 0.46 -0.75 4.58 4.40 1mvjA12 CYS 8 HB2 -0.04 -0.09 0.04 -0.04 2.97 2.84 1mvjA12 CYS 8 HB3 -0.02 0.22 -0.30 -0.04 2.97 2.84 1mvjA12 ARG 9 H -0.06 0.20 0.11 -0.55 8.46 8.15 1mvjA12 ARG 9 HA -0.07 0.12 0.73 -0.75 4.34 4.36 1mvjA12 ARG 9 HB2 -0.05 0.11 0.00 -0.04 1.90 1.92 1mvjA12 ARG 9 HB3 -0.08 -0.02 0.01 -0.04 1.80 1.66 1mvjA12 ARG 9 HG2 -0.09 -0.13 0.00 -0.04 1.67 1.41 1mvjA12 ARG 9 HG3 -0.06 0.01 0.09 -0.04 1.67 1.66 1mvjA12 ARG 9 HD2 -0.04 0.05 -0.00 -0.04 3.22 3.19 1mvjA12 ARG 9 HD3 -0.04 0.06 -0.02 -0.04 3.22 3.19 1mvjA12 LYS 10 H -0.12 0.17 0.06 -0.55 8.42 7.98 1mvjA12 LYS 10 HA -0.32 0.29 0.24 -0.75 4.32 3.77 1mvjA12 LYS 10 HB2 -0.12 -0.11 0.17 -0.04 1.87 1.77 1mvjA12 LYS 10 HB3 -0.14 0.13 0.02 -0.04 1.79 1.75 1mvjA12 LYS 10 HG2 -0.07 0.31 0.15 -0.04 1.46 1.82 1mvjA12 LYS 10 HG3 -0.07 -0.19 0.09 -0.04 1.46 1.25 1mvjA12 LYS 10 HD2 -0.03 -0.03 0.07 -0.04 1.69 1.66 1mvjA12 LYS 10 HD3 -0.01 0.06 0.06 -0.04 1.68 1.75 1mvjA12 LYS 10 HE2 -0.01 0.09 0.17 -0.04 2.99 3.20 1mvjA12 LYS 10 HE3 -0.02 -0.09 0.15 -0.04 2.99 2.98 1mvjA12 THR 11 H -0.21 0.07 -0.07 -0.55 8.28 7.53 1mvjA12 THR 11 HA -0.14 0.12 0.30 -0.75 4.39 3.91 1mvjA12 THR 11 HB -0.04 0.01 0.07 -0.04 4.32 4.32 1mvjA12 THR 11 HG23 -0.06 -0.01 -0.12 -0.04 1.22 0.98 1mvjA12 SER 12 H -0.25 -0.02 -0.82 -0.55 8.46 6.83 1mvjA12 SER 12 HA -0.02 0.12 0.44 -0.75 4.49 4.28 1mvjA12 SER 12 HB2 -0.07 -0.10 0.08 -0.04 3.95 3.82 1mvjA12 SER 12 HB3 -0.09 -0.07 0.14 -0.04 3.93 3.87 1mvjA12 TYR 13 H -0.37 0.38 0.01 -0.55 8.29 7.76 1mvjA12 TYR 13 HA 0.00 -0.18 0.35 -0.75 4.56 3.97 1mvjA12 TYR 13 HB2 0.00 0.21 -0.14 -0.04 3.06 3.09 1mvjA12 TYR 13 HB3 0.00 -0.01 0.17 -0.04 2.98 3.10 1mvjA12 TYR 13 HD2 0.00 -0.01 -0.11 -0.04 7.15 6.98 1mvjA12 TYR 13 HE2 0.00 -0.05 -0.05 -0.04 6.85 6.71 1mvjA12 ASP 14 H 0.01 -0.04 -0.44 -0.55 8.40 7.38 1mvjA12 ASP 14 HA 0.04 0.21 0.32 -0.75 4.63 4.45 1mvjA12 ASP 14 HB2 0.00 -0.07 -0.01 -0.04 2.71 2.60 1mvjA12 ASP 14 HB3 0.01 -0.05 -0.12 -0.04 2.70 2.49 1mvjA12 CYS 15 H 0.05 -0.14 -0.48 -0.55 8.50 7.38 1mvjA12 CYS 15 HA 0.02 0.05 0.41 -0.75 4.58 4.31 1mvjA12 CYS 15 HB2 0.04 -0.13 -0.12 -0.04 2.97 2.72 1mvjA12 CYS 15 HB3 0.02 0.11 -0.15 -0.04 2.97 2.91 1mvjA12 CYS 16 H 0.02 0.60 0.25 -0.55 8.50 8.82 1mvjA12 CYS 16 HA 0.02 0.15 0.40 -0.75 4.58 4.39 1mvjA12 CYS 16 HB2 0.01 -0.10 0.26 -0.04 2.97 3.11 1mvjA12 CYS 16 HB3 0.01 0.01 0.00 -0.04 2.97 2.95 1mvjA12 SER 17 H 0.02 0.02 -0.09 -0.55 8.46 7.86 1mvjA12 SER 17 HA 0.01 0.17 0.52 -0.75 4.49 4.44 1mvjA12 SER 17 HB2 0.02 -0.10 -0.06 -0.04 3.95 3.77 1mvjA12 SER 17 HB3 0.01 0.06 0.07 -0.04 3.93 4.03 1mvjA12 GLY 18 H 0.04 -0.07 -0.91 -0.55 8.43 6.94 1mvjA12 GLY 18 HA2 0.11 -0.10 0.27 -0.51 4.01 3.78 1mvjA12 GLY 18 HA3 0.07 0.19 0.39 -0.51 4.01 4.15 1mvjA12 SER 19 H 0.08 -0.22 0.11 -0.55 8.46 7.89 1mvjA12 SER 19 HA 0.05 0.27 0.52 -0.75 4.49 4.59 1mvjA12 SER 19 HB2 0.03 -0.11 -0.34 -0.04 3.95 3.49 1mvjA12 SER 19 HB3 0.02 -0.25 -0.08 -0.04 3.93 3.58 1mvjA12 CYS 20 H 0.03 -0.23 0.10 -0.55 8.50 7.85 1mvjA12 CYS 20 HA -0.03 0.10 0.12 -0.75 4.58 4.02 1mvjA12 CYS 20 HB2 -0.18 0.14 -0.17 -0.04 2.97 2.71 1mvjA12 CYS 20 HB3 -0.10 -0.06 -0.80 -0.04 2.97 1.97 1mvjA12 GLY 21 H -0.03 0.09 0.36 -0.55 8.43 8.30 1mvjA12 GLY 21 HA2 -0.04 -0.11 0.40 -0.51 4.01 3.76 1mvjA12 GLY 21 HA3 -0.02 0.28 0.77 -0.51 4.01 4.53 1mvjA12 ARG 22 H -0.02 0.12 0.37 -0.55 8.46 8.38 1mvjA12 ARG 22 HA -0.01 0.25 0.71 -0.75 4.34 4.54 1mvjA12 ARG 22 HB2 -0.00 0.03 0.02 -0.04 1.90 1.90 1mvjA12 ARG 22 HB3 -0.01 -0.03 0.06 -0.04 1.80 1.78 1mvjA12 ARG 22 HG2 0.00 0.05 0.00 -0.04 1.67 1.68 1mvjA12 ARG 22 HG3 0.00 0.02 -0.03 -0.04 1.67 1.61 1mvjA12 ARG 22 HD2 -0.00 0.03 0.05 -0.04 3.22 3.25 1mvjA12 ARG 22 HD3 -0.00 0.02 0.01 -0.04 3.22 3.21 1mvjA12 SER 23 H -0.02 0.10 -0.76 -0.55 8.46 7.23 1mvjA12 SER 23 HA -0.01 0.04 0.24 -0.75 4.49 4.00 1mvjA12 SER 23 HB2 -0.01 -0.01 0.14 -0.04 3.95 4.03 1mvjA12 SER 23 HB3 -0.01 0.01 -0.26 -0.04 3.93 3.63 1mvjA12 GLY 24 H -0.02 -0.20 0.02 -0.55 8.43 7.68 1mvjA12 GLY 24 HA2 -0.03 0.06 0.24 -0.51 4.01 3.77 1mvjA12 GLY 24 HA3 -0.02 0.23 0.78 -0.51 4.01 4.49 1mvjA12 LYS 25 H -0.02 -0.25 0.12 -0.55 8.42 7.72 1mvjA12 LYS 25 HA -0.01 0.18 0.45 -0.75 4.32 4.18 1mvjA12 LYS 25 HB2 -0.01 0.16 -0.19 -0.04 1.87 1.80 1mvjA12 LYS 25 HB3 -0.01 0.10 -0.31 -0.04 1.79 1.53 1mvjA12 LYS 25 HG2 -0.00 -0.11 -0.39 -0.04 1.46 0.92 1mvjA12 LYS 25 HG3 -0.00 -0.12 -0.26 -0.04 1.46 1.03 1mvjA12 LYS 25 HD2 -0.00 0.13 0.00 -0.04 1.69 1.78 1mvjA12 LYS 25 HD3 -0.00 0.04 -0.08 -0.04 1.68 1.60 1mvjA12 LYS 25 HE2 -0.00 0.02 -0.03 -0.04 2.99 2.95 1mvjA12 LYS 25 HE3 -0.00 -0.06 -0.07 -0.04 2.99 2.82 1mvjA12 CYS 26 H -0.00 0.44 -0.18 -0.55 8.50 8.21 1mvjA12 CYS 26 HA -0.00 0.03 -0.02 -0.75 4.58 3.83 1mvjA12 CYS 26 HB2 0.00 -0.24 0.21 -0.04 2.97 2.90 1mvjA12 CYS 26 HB3 0.01 0.04 -0.03 -0.04 2.97 2.95