============================================================================= 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 -1.738 -2.709 8.395 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mvjA8 CYS 1 HA 0.01 0.10 0.16 -0.75 4.58 4.10 1mvjA8 CYS 1 HB2 0.02 -0.16 -0.17 -0.04 2.97 2.61 1mvjA8 CYS 1 HB3 0.01 0.09 -0.03 -0.04 2.97 3.00 1mvjA8 LYS 2 H 0.02 0.30 0.18 -0.55 8.42 8.36 1mvjA8 LYS 2 HA 0.01 0.16 0.77 -0.75 4.32 4.50 1mvjA8 LYS 2 HB2 0.01 -0.22 -0.04 -0.04 1.87 1.59 1mvjA8 LYS 2 HB3 0.01 0.07 -0.12 -0.04 1.79 1.70 1mvjA8 LYS 2 HG2 0.01 0.17 -0.23 -0.04 1.46 1.38 1mvjA8 LYS 2 HG3 0.01 -0.14 -0.22 -0.04 1.46 1.07 1mvjA8 LYS 2 HD2 0.00 0.10 -0.02 -0.04 1.69 1.73 1mvjA8 LYS 2 HD3 0.01 0.04 -0.17 -0.04 1.68 1.51 1mvjA8 LYS 2 HE2 0.00 -0.01 -0.06 -0.04 2.99 2.88 1mvjA8 LYS 2 HE3 -0.00 -0.04 0.01 -0.04 2.99 2.92 1mvjA8 LEU 3 H 0.01 0.22 0.14 -0.55 8.37 8.19 1mvjA8 LEU 3 HA 0.01 -0.00 0.38 -0.75 4.35 3.99 1mvjA8 LEU 3 HB2 0.01 0.07 0.13 -0.04 1.64 1.80 1mvjA8 LEU 3 HB3 0.01 0.03 -0.06 -0.04 1.64 1.58 1mvjA8 LEU 3 HG 0.00 0.03 0.01 -0.04 1.64 1.65 1mvjA8 LEU 3 HD13 0.01 0.01 0.02 -0.04 0.93 0.92 1mvjA8 LEU 3 HD23 0.00 0.00 0.03 -0.04 0.89 0.88 1mvjA8 LYS 4 H 0.01 0.10 0.17 -0.55 8.42 8.15 1mvjA8 LYS 4 HA 0.01 -0.03 0.49 -0.75 4.32 4.04 1mvjA8 LYS 4 HB2 0.01 -0.05 0.18 -0.04 1.87 1.97 1mvjA8 LYS 4 HB3 0.01 0.03 0.14 -0.04 1.79 1.92 1mvjA8 LYS 4 HG2 0.01 0.01 0.06 -0.04 1.46 1.50 1mvjA8 LYS 4 HG3 0.01 -0.01 0.01 -0.04 1.46 1.43 1mvjA8 LYS 4 HD2 0.01 -0.03 -0.17 -0.04 1.69 1.46 1mvjA8 LYS 4 HD3 0.01 0.11 -0.27 -0.04 1.68 1.49 1mvjA8 LYS 4 HE2 0.01 -0.01 -0.07 -0.04 2.99 2.87 1mvjA8 LYS 4 HE3 0.01 -0.02 -0.06 -0.04 2.99 2.88 1mvjA8 GLY 5 H 0.01 0.17 0.28 -0.55 8.43 8.34 1mvjA8 GLY 5 HA2 0.00 -0.02 0.31 -0.51 4.01 3.79 1mvjA8 GLY 5 HA3 0.00 0.16 0.68 -0.51 4.01 4.34 1mvjA8 GLN 6 H 0.01 0.18 0.12 -0.55 8.47 8.23 1mvjA8 GLN 6 HA 0.00 0.17 0.75 -0.75 4.36 4.53 1mvjA8 GLN 6 HB2 0.00 0.02 -0.06 -0.04 2.15 2.08 1mvjA8 GLN 6 HB3 0.01 -0.03 -0.08 -0.04 2.02 1.87 1mvjA8 GLN 6 HG2 0.00 0.07 0.08 -0.04 2.40 2.52 1mvjA8 GLN 6 HG3 0.00 0.02 0.10 -0.04 2.39 2.47 1mvjA8 GLN 6 HE21 0.00 0.15 0.08 -0.04 6.97 7.16 1mvjA8 GLN 6 HE22 0.00 0.07 0.03 -0.04 7.69 7.75 1mvjA8 SER 7 H 0.00 0.12 0.14 -0.55 8.46 8.17 1mvjA8 SER 7 HA -0.00 0.20 0.49 -0.75 4.49 4.42 1mvjA8 SER 7 HB2 -0.00 0.03 0.02 -0.04 3.95 3.96 1mvjA8 SER 7 HB3 -0.00 0.01 0.13 -0.04 3.93 4.03 1mvjA8 CYS 8 H -0.01 0.72 0.36 -0.55 8.50 9.02 1mvjA8 CYS 8 HA -0.01 0.11 0.42 -0.75 4.58 4.35 1mvjA8 CYS 8 HB2 -0.01 -0.19 0.01 -0.04 2.97 2.74 1mvjA8 CYS 8 HB3 0.00 0.15 -0.30 -0.04 2.97 2.78 1mvjA8 ARG 9 H -0.03 0.16 0.09 -0.55 8.46 8.12 1mvjA8 ARG 9 HA -0.03 0.09 0.74 -0.75 4.34 4.38 1mvjA8 ARG 9 HB2 -0.05 -0.02 0.01 -0.04 1.90 1.81 1mvjA8 ARG 9 HB3 -0.05 0.10 0.01 -0.04 1.80 1.82 1mvjA8 ARG 9 HG2 -0.02 0.07 0.03 -0.04 1.67 1.70 1mvjA8 ARG 9 HG3 -0.02 -0.02 -0.34 -0.04 1.67 1.25 1mvjA8 ARG 9 HD2 -0.03 0.01 -0.01 -0.04 3.22 3.15 1mvjA8 ARG 9 HD3 -0.02 0.03 -0.03 -0.04 3.22 3.15 1mvjA8 LYS 10 H -0.05 0.15 0.08 -0.55 8.42 8.05 1mvjA8 LYS 10 HA -0.08 0.05 0.10 -0.75 4.32 3.64 1mvjA8 LYS 10 HB2 -0.05 0.11 0.07 -0.04 1.87 1.96 1mvjA8 LYS 10 HB3 -0.03 -0.08 0.14 -0.04 1.79 1.79 1mvjA8 LYS 10 HG2 -0.04 -0.06 0.12 -0.04 1.46 1.44 1mvjA8 LYS 10 HG3 -0.06 0.05 -0.01 -0.04 1.46 1.39 1mvjA8 LYS 10 HD2 -0.03 0.05 -0.01 -0.04 1.69 1.66 1mvjA8 LYS 10 HD3 -0.02 0.00 0.06 -0.04 1.68 1.68 1mvjA8 LYS 10 HE2 -0.02 -0.02 0.02 -0.04 2.99 2.94 1mvjA8 LYS 10 HE3 -0.03 0.02 -0.01 -0.04 2.99 2.93 1mvjA8 THR 11 H -0.21 0.20 0.18 -0.55 8.28 7.90 1mvjA8 THR 11 HA -0.90 0.06 0.36 -0.75 4.39 3.15 1mvjA8 THR 11 HB -0.13 -0.07 -0.31 -0.04 4.32 3.77 1mvjA8 THR 11 HG23 -0.14 0.04 -0.07 -0.04 1.22 1.01 1mvjA8 SER 12 H -0.32 0.24 -0.99 -0.55 8.46 6.84 1mvjA8 SER 12 HA -0.19 0.16 0.47 -0.75 4.49 4.18 1mvjA8 SER 12 HB2 -0.11 0.08 -0.03 -0.04 3.95 3.85 1mvjA8 SER 12 HB3 -0.08 -0.23 0.01 -0.04 3.93 3.59 1mvjA8 TYR 13 H -0.35 0.01 -0.24 -0.55 8.29 7.15 1mvjA8 TYR 13 HA 0.00 -0.13 0.03 -0.75 4.56 3.71 1mvjA8 TYR 13 HB2 0.00 0.22 -0.14 -0.04 3.06 3.10 1mvjA8 TYR 13 HB3 0.00 0.04 0.10 -0.04 2.98 3.09 1mvjA8 TYR 13 HD2 0.00 -0.00 -0.19 -0.04 7.15 6.92 1mvjA8 TYR 13 HE2 0.00 -0.03 0.04 -0.04 6.85 6.82 1mvjA8 ASP 14 H 0.01 -0.04 -0.62 -0.55 8.40 7.20 1mvjA8 ASP 14 HA 0.04 0.18 0.35 -0.75 4.63 4.45 1mvjA8 ASP 14 HB2 0.00 -0.16 0.01 -0.04 2.71 2.52 1mvjA8 ASP 14 HB3 0.01 0.03 0.00 -0.04 2.70 2.71 1mvjA8 CYS 15 H 0.06 -0.15 -0.67 -0.55 8.50 7.18 1mvjA8 CYS 15 HA 0.02 -0.00 0.59 -0.75 4.58 4.44 1mvjA8 CYS 15 HB2 0.05 -0.33 -0.06 -0.04 2.97 2.59 1mvjA8 CYS 15 HB3 0.03 0.20 0.10 -0.04 2.97 3.26 1mvjA8 CYS 16 H 0.02 0.60 0.14 -0.55 8.50 8.71 1mvjA8 CYS 16 HA 0.01 0.17 0.36 -0.75 4.58 4.37 1mvjA8 CYS 16 HB2 0.01 -0.14 0.13 -0.04 2.97 2.94 1mvjA8 CYS 16 HB3 0.01 0.05 -0.04 -0.04 2.97 2.95 1mvjA8 SER 17 H 0.02 0.07 -0.03 -0.55 8.46 7.96 1mvjA8 SER 17 HA 0.00 0.14 0.38 -0.75 4.49 4.27 1mvjA8 SER 17 HB2 0.02 -0.07 -0.01 -0.04 3.95 3.85 1mvjA8 SER 17 HB3 0.01 0.05 0.05 -0.04 3.93 4.00 1mvjA8 GLY 18 H 0.04 0.02 -1.21 -0.55 8.43 6.73 1mvjA8 GLY 18 HA2 0.10 0.17 0.19 -0.51 4.01 3.96 1mvjA8 GLY 18 HA3 0.01 0.12 0.37 -0.51 4.01 3.99 1mvjA8 SER 19 H 0.08 0.04 -0.19 -0.55 8.46 7.84 1mvjA8 SER 19 HA 0.18 0.13 0.69 -0.75 4.49 4.73 1mvjA8 SER 19 HB2 0.04 -0.07 -0.14 -0.04 3.95 3.74 1mvjA8 SER 19 HB3 0.05 0.10 -0.01 -0.04 3.93 4.04 1mvjA8 CYS 20 H 0.10 0.31 0.17 -0.55 8.50 8.53 1mvjA8 CYS 20 HA 0.02 0.10 0.63 -0.75 4.58 4.57 1mvjA8 CYS 20 HB2 0.01 0.02 -0.34 -0.04 2.97 2.62 1mvjA8 CYS 20 HB3 -0.03 0.02 -0.27 -0.04 2.97 2.64 1mvjA8 GLY 21 H -0.00 0.35 0.15 -0.55 8.43 8.39 1mvjA8 GLY 21 HA2 -0.01 -0.05 0.34 -0.51 4.01 3.78 1mvjA8 GLY 21 HA3 -0.00 0.26 0.89 -0.51 4.01 4.65 1mvjA8 ARG 22 H 0.00 0.25 0.18 -0.55 8.46 8.34 1mvjA8 ARG 22 HA 0.00 0.25 0.64 -0.75 4.34 4.48 1mvjA8 ARG 22 HB2 0.00 -0.06 0.03 -0.04 1.90 1.82 1mvjA8 ARG 22 HB3 0.01 0.10 0.08 -0.04 1.80 1.94 1mvjA8 ARG 22 HG2 0.01 -0.08 -0.09 -0.04 1.67 1.47 1mvjA8 ARG 22 HG3 0.01 0.08 -0.23 -0.04 1.67 1.49 1mvjA8 ARG 22 HD2 0.01 0.07 -0.12 -0.04 3.22 3.14 1mvjA8 ARG 22 HD3 0.01 0.07 -0.25 -0.04 3.22 3.01 1mvjA8 SER 23 H -0.00 0.08 -0.83 -0.55 8.46 7.16 1mvjA8 SER 23 HA -0.00 0.06 0.23 -0.75 4.49 4.03 1mvjA8 SER 23 HB2 -0.00 0.01 0.15 -0.04 3.95 4.06 1mvjA8 SER 23 HB3 -0.00 0.02 -0.23 -0.04 3.93 3.67 1mvjA8 GLY 24 H -0.01 -0.12 -0.03 -0.55 8.43 7.73 1mvjA8 GLY 24 HA2 -0.01 0.10 0.36 -0.51 4.01 3.95 1mvjA8 GLY 24 HA3 -0.01 0.25 0.75 -0.51 4.01 4.50 1mvjA8 LYS 25 H -0.00 0.01 -0.51 -0.55 8.42 7.36 1mvjA8 LYS 25 HA 0.00 0.37 0.54 -0.75 4.32 4.48 1mvjA8 LYS 25 HB2 0.00 0.12 -0.15 -0.04 1.87 1.81 1mvjA8 LYS 25 HB3 0.00 0.13 -0.10 -0.04 1.79 1.78 1mvjA8 LYS 25 HG2 0.01 -0.10 -0.33 -0.04 1.46 1.00 1mvjA8 LYS 25 HG3 0.01 -0.21 0.01 -0.04 1.46 1.22 1mvjA8 LYS 25 HD2 0.00 0.07 -0.00 -0.04 1.69 1.72 1mvjA8 LYS 25 HD3 0.00 0.05 -0.03 -0.04 1.68 1.66 1mvjA8 LYS 25 HE2 0.01 -0.01 -0.05 -0.04 2.99 2.89 1mvjA8 LYS 25 HE3 0.01 0.11 -0.07 -0.04 2.99 3.00 1mvjA8 CYS 26 H 0.01 0.30 0.10 -0.55 8.50 8.35 1mvjA8 CYS 26 HA 0.02 0.08 0.54 -0.75 4.58 4.46 1mvjA8 CYS 26 HB2 0.01 -0.23 0.24 -0.04 2.97 2.96 1mvjA8 CYS 26 HB3 0.02 0.04 0.09 -0.04 2.97 3.08