============================================================================= 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 -1.857 -2.339 7.817 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mvjA11 CYS 1 HA 0.01 0.09 0.17 -0.75 4.58 4.10 1mvjA11 CYS 1 HB2 0.02 -0.16 -0.12 -0.04 2.97 2.66 1mvjA11 CYS 1 HB3 0.01 0.08 -0.01 -0.04 2.97 3.01 1mvjA11 LYS 2 H 0.02 0.26 0.18 -0.55 8.42 8.32 1mvjA11 LYS 2 HA 0.01 0.17 0.72 -0.75 4.32 4.46 1mvjA11 LYS 2 HB2 0.01 -0.19 -0.10 -0.04 1.87 1.55 1mvjA11 LYS 2 HB3 0.01 0.03 -0.04 -0.04 1.79 1.74 1mvjA11 LYS 2 HG2 0.01 0.22 -0.31 -0.04 1.46 1.34 1mvjA11 LYS 2 HG3 0.01 -0.10 -0.26 -0.04 1.46 1.07 1mvjA11 LYS 2 HD2 0.00 0.07 -0.06 -0.04 1.69 1.66 1mvjA11 LYS 2 HD3 0.01 0.06 -0.18 -0.04 1.68 1.52 1mvjA11 LYS 2 HE2 0.01 0.05 -0.09 -0.04 2.99 2.91 1mvjA11 LYS 2 HE3 0.00 -0.04 -0.05 -0.04 2.99 2.85 1mvjA11 LEU 3 H 0.01 0.16 0.15 -0.55 8.37 8.14 1mvjA11 LEU 3 HA 0.01 0.08 0.53 -0.75 4.35 4.21 1mvjA11 LEU 3 HB2 0.01 0.08 0.08 -0.04 1.64 1.76 1mvjA11 LEU 3 HB3 0.00 -0.01 0.00 -0.04 1.64 1.59 1mvjA11 LEU 3 HG 0.00 0.03 -0.01 -0.04 1.64 1.62 1mvjA11 LEU 3 HD13 0.00 -0.03 -0.22 -0.04 0.93 0.65 1mvjA11 LEU 3 HD23 0.01 -0.04 0.07 -0.04 0.89 0.88 1mvjA11 LYS 4 H 0.01 0.15 0.15 -0.55 8.42 8.17 1mvjA11 LYS 4 HA 0.01 -0.05 0.48 -0.75 4.32 4.01 1mvjA11 LYS 4 HB2 0.01 -0.04 0.18 -0.04 1.87 1.97 1mvjA11 LYS 4 HB3 0.01 0.02 0.19 -0.04 1.79 1.97 1mvjA11 LYS 4 HG2 0.01 -0.01 -0.01 -0.04 1.46 1.41 1mvjA11 LYS 4 HG3 0.01 0.16 -0.13 -0.04 1.46 1.45 1mvjA11 LYS 4 HD2 0.01 -0.00 -0.03 -0.04 1.69 1.63 1mvjA11 LYS 4 HD3 0.02 -0.12 0.05 -0.04 1.68 1.59 1mvjA11 LYS 4 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.93 1mvjA11 LYS 4 HE3 0.01 -0.02 0.03 -0.04 2.99 2.97 1mvjA11 GLY 5 H 0.01 0.03 0.37 -0.55 8.43 8.29 1mvjA11 GLY 5 HA2 0.01 -0.01 0.28 -0.51 4.01 3.78 1mvjA11 GLY 5 HA3 0.00 0.17 0.75 -0.51 4.01 4.42 1mvjA11 GLN 6 H 0.01 0.14 0.28 -0.55 8.47 8.35 1mvjA11 GLN 6 HA 0.00 0.17 0.77 -0.75 4.36 4.55 1mvjA11 GLN 6 HB2 0.00 -0.01 0.06 -0.04 2.15 2.17 1mvjA11 GLN 6 HB3 0.01 -0.03 0.06 -0.04 2.02 2.01 1mvjA11 GLN 6 HG2 0.00 -0.04 0.07 -0.04 2.40 2.39 1mvjA11 GLN 6 HG3 0.00 0.18 -0.02 -0.04 2.39 2.50 1mvjA11 GLN 6 HE21 0.00 -0.05 0.03 -0.04 6.97 6.91 1mvjA11 GLN 6 HE22 0.00 0.03 0.04 -0.04 7.69 7.72 1mvjA11 SER 7 H 0.00 0.12 0.17 -0.55 8.46 8.21 1mvjA11 SER 7 HA -0.00 0.31 0.54 -0.75 4.49 4.58 1mvjA11 SER 7 HB2 -0.01 0.03 0.04 -0.04 3.95 3.98 1mvjA11 SER 7 HB3 -0.00 0.02 0.17 -0.04 3.93 4.08 1mvjA11 CYS 8 H -0.01 0.56 0.16 -0.55 8.50 8.67 1mvjA11 CYS 8 HA -0.02 0.14 0.41 -0.75 4.58 4.35 1mvjA11 CYS 8 HB2 -0.02 -0.18 -0.00 -0.04 2.97 2.73 1mvjA11 CYS 8 HB3 -0.00 0.16 -0.31 -0.04 2.97 2.78 1mvjA11 ARG 9 H -0.05 0.20 0.08 -0.55 8.46 8.13 1mvjA11 ARG 9 HA -0.04 0.01 0.55 -0.75 4.34 4.11 1mvjA11 ARG 9 HB2 -0.04 0.12 -0.18 -0.04 1.90 1.77 1mvjA11 ARG 9 HB3 -0.06 0.01 -0.04 -0.04 1.80 1.68 1mvjA11 ARG 9 HG2 -0.07 0.21 -0.10 -0.04 1.67 1.67 1mvjA11 ARG 9 HG3 -0.04 -0.14 0.10 -0.04 1.67 1.55 1mvjA11 ARG 9 HD2 -0.03 0.01 -0.01 -0.04 3.22 3.14 1mvjA11 ARG 9 HD3 -0.03 0.02 -0.02 -0.04 3.22 3.15 1mvjA11 LYS 10 H -0.06 0.13 0.07 -0.55 8.42 7.99 1mvjA11 LYS 10 HA -0.17 0.01 0.33 -0.75 4.32 3.74 1mvjA11 LYS 10 HB2 -0.05 -0.01 0.13 -0.04 1.87 1.89 1mvjA11 LYS 10 HB3 -0.07 0.10 -0.03 -0.04 1.79 1.75 1mvjA11 LYS 10 HG2 -0.01 -0.09 -0.04 -0.04 1.46 1.27 1mvjA11 LYS 10 HG3 -0.00 0.06 0.09 -0.04 1.46 1.56 1mvjA11 LYS 10 HD2 -0.00 -0.04 0.13 -0.04 1.69 1.73 1mvjA11 LYS 10 HD3 0.02 -0.05 0.14 -0.04 1.68 1.75 1mvjA11 LYS 10 HE2 0.05 0.05 0.19 -0.04 2.99 3.24 1mvjA11 LYS 10 HE3 0.07 -0.00 0.09 -0.04 2.99 3.10 1mvjA11 THR 11 H -0.60 0.16 0.15 -0.55 8.28 7.44 1mvjA11 THR 11 HA -0.64 0.06 0.35 -0.75 4.39 3.41 1mvjA11 THR 11 HB -0.12 -0.06 -0.34 -0.04 4.32 3.76 1mvjA11 THR 11 HG23 -0.10 0.02 -0.08 -0.04 1.22 1.03 1mvjA11 SER 12 H -0.38 0.29 -0.92 -0.55 8.46 6.90 1mvjA11 SER 12 HA -0.12 0.16 0.49 -0.75 4.49 4.26 1mvjA11 SER 12 HB2 -0.11 0.08 0.03 -0.04 3.95 3.91 1mvjA11 SER 12 HB3 -0.11 -0.16 0.11 -0.04 3.93 3.72 1mvjA11 TYR 13 H -0.42 0.05 -0.11 -0.55 8.29 7.25 1mvjA11 TYR 13 HA 0.00 -0.13 0.04 -0.75 4.56 3.72 1mvjA11 TYR 13 HB2 0.00 0.23 -0.19 -0.04 3.06 3.06 1mvjA11 TYR 13 HB3 0.00 0.06 0.10 -0.04 2.98 3.11 1mvjA11 TYR 13 HD2 0.00 0.04 -0.20 -0.04 7.15 6.95 1mvjA11 TYR 13 HE2 0.00 0.02 0.05 -0.04 6.85 6.88 1mvjA11 ASP 14 H 0.01 -0.05 -0.58 -0.55 8.40 7.22 1mvjA11 ASP 14 HA 0.04 0.20 0.34 -0.75 4.63 4.45 1mvjA11 ASP 14 HB2 -0.00 -0.13 -0.00 -0.04 2.71 2.53 1mvjA11 ASP 14 HB3 0.01 0.01 -0.08 -0.04 2.70 2.59 1mvjA11 CYS 15 H 0.06 -0.15 -0.66 -0.55 8.50 7.20 1mvjA11 CYS 15 HA 0.02 -0.01 0.51 -0.75 4.58 4.35 1mvjA11 CYS 15 HB2 0.05 -0.27 -0.11 -0.04 2.97 2.60 1mvjA11 CYS 15 HB3 0.03 0.10 0.00 -0.04 2.97 3.07 1mvjA11 CYS 16 H 0.02 0.66 0.26 -0.55 8.50 8.90 1mvjA11 CYS 16 HA 0.02 0.17 0.40 -0.75 4.58 4.41 1mvjA11 CYS 16 HB2 0.01 -0.12 0.24 -0.04 2.97 3.06 1mvjA11 CYS 16 HB3 0.01 0.03 -0.01 -0.04 2.97 2.96 1mvjA11 SER 17 H 0.02 0.07 -0.01 -0.55 8.46 7.99 1mvjA11 SER 17 HA 0.00 0.15 0.39 -0.75 4.49 4.28 1mvjA11 SER 17 HB2 0.01 0.05 0.05 -0.04 3.95 4.02 1mvjA11 SER 17 HB3 0.01 0.01 0.09 -0.04 3.93 3.99 1mvjA11 GLY 18 H 0.04 0.02 -1.25 -0.55 8.43 6.68 1mvjA11 GLY 18 HA2 0.10 0.21 0.18 -0.51 4.01 3.99 1mvjA11 GLY 18 HA3 0.01 0.11 0.36 -0.51 4.01 3.97 1mvjA11 SER 19 H 0.07 0.01 -0.28 -0.55 8.46 7.72 1mvjA11 SER 19 HA 0.18 0.14 0.76 -0.75 4.49 4.81 1mvjA11 SER 19 HB2 0.04 -0.06 -0.15 -0.04 3.95 3.74 1mvjA11 SER 19 HB3 0.04 0.10 -0.03 -0.04 3.93 4.01 1mvjA11 CYS 20 H 0.15 0.33 0.15 -0.55 8.50 8.58 1mvjA11 CYS 20 HA 0.03 0.11 0.72 -0.75 4.58 4.68 1mvjA11 CYS 20 HB2 0.02 -0.01 -0.33 -0.04 2.97 2.60 1mvjA11 CYS 20 HB3 -0.03 -0.02 -0.32 -0.04 2.97 2.56 1mvjA11 GLY 21 H 0.01 0.24 0.25 -0.55 8.43 8.38 1mvjA11 GLY 21 HA2 -0.00 -0.04 0.34 -0.51 4.01 3.80 1mvjA11 GLY 21 HA3 0.02 0.26 0.78 -0.51 4.01 4.56 1mvjA11 ARG 22 H 0.00 0.14 0.27 -0.55 8.46 8.31 1mvjA11 ARG 22 HA 0.01 0.27 0.67 -0.75 4.34 4.53 1mvjA11 ARG 22 HB2 0.00 -0.11 0.08 -0.04 1.90 1.84 1mvjA11 ARG 22 HB3 0.00 0.11 0.13 -0.04 1.80 2.00 1mvjA11 ARG 22 HG2 0.01 -0.13 -0.17 -0.04 1.67 1.34 1mvjA11 ARG 22 HG3 0.01 0.07 -0.16 -0.04 1.67 1.55 1mvjA11 ARG 22 HD2 0.01 0.03 -0.11 -0.04 3.22 3.11 1mvjA11 ARG 22 HD3 0.01 0.04 -0.03 -0.04 3.22 3.19 1mvjA11 SER 23 H -0.00 0.10 -0.79 -0.55 8.46 7.23 1mvjA11 SER 23 HA -0.00 0.04 0.24 -0.75 4.49 4.02 1mvjA11 SER 23 HB2 -0.00 0.01 0.13 -0.04 3.95 4.05 1mvjA11 SER 23 HB3 -0.00 -0.00 -0.25 -0.04 3.93 3.64 1mvjA11 GLY 24 H -0.01 -0.22 -0.14 -0.55 8.43 7.52 1mvjA11 GLY 24 HA2 -0.01 0.17 0.34 -0.51 4.01 4.00 1mvjA11 GLY 24 HA3 -0.01 0.24 0.78 -0.51 4.01 4.52 1mvjA11 LYS 25 H -0.00 -0.22 -0.16 -0.55 8.42 7.48 1mvjA11 LYS 25 HA 0.00 0.39 0.68 -0.75 4.32 4.64 1mvjA11 LYS 25 HB2 0.00 0.15 -0.18 -0.04 1.87 1.79 1mvjA11 LYS 25 HB3 0.00 0.11 -0.07 -0.04 1.79 1.79 1mvjA11 LYS 25 HG2 0.01 -0.10 -0.36 -0.04 1.46 0.97 1mvjA11 LYS 25 HG3 0.00 -0.19 -0.06 -0.04 1.46 1.18 1mvjA11 LYS 25 HD2 0.00 0.01 -0.04 -0.04 1.69 1.62 1mvjA11 LYS 25 HD3 0.00 0.04 -0.05 -0.04 1.68 1.63 1mvjA11 LYS 25 HE2 0.00 0.02 0.02 -0.04 2.99 2.99 1mvjA11 LYS 25 HE3 0.00 0.16 -0.01 -0.04 2.99 3.10 1mvjA11 CYS 26 H 0.01 0.38 0.09 -0.55 8.50 8.43 1mvjA11 CYS 26 HA 0.02 0.08 0.52 -0.75 4.58 4.45 1mvjA11 CYS 26 HB2 0.01 -0.24 0.25 -0.04 2.97 2.95 1mvjA11 CYS 26 HB3 0.02 0.05 0.05 -0.04 2.97 3.06