============================================================================= 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 -1.434 -3.692 8.372 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mvjA3 CYS 1 HA 0.01 0.06 0.13 -0.75 4.58 4.04 1mvjA3 CYS 1 HB2 0.02 -0.17 -0.14 -0.04 2.97 2.63 1mvjA3 CYS 1 HB3 0.02 0.07 -0.08 -0.04 2.97 2.94 1mvjA3 LYS 2 H 0.01 0.29 0.32 -0.55 8.42 8.49 1mvjA3 LYS 2 HA 0.00 0.16 0.80 -0.75 4.32 4.52 1mvjA3 LYS 2 HB2 0.00 -0.16 -0.18 -0.04 1.87 1.49 1mvjA3 LYS 2 HB3 0.00 -0.03 -0.06 -0.04 1.79 1.66 1mvjA3 LYS 2 HG2 0.01 0.07 -0.17 -0.04 1.46 1.33 1mvjA3 LYS 2 HG3 0.00 -0.12 -0.18 -0.04 1.46 1.13 1mvjA3 LYS 2 HD2 0.00 -0.01 -0.10 -0.04 1.69 1.53 1mvjA3 LYS 2 HD3 0.00 0.03 -0.06 -0.04 1.68 1.62 1mvjA3 LYS 2 HE2 0.00 -0.06 -0.04 -0.04 2.99 2.85 1mvjA3 LYS 2 HE3 0.00 -0.00 -0.02 -0.04 2.99 2.92 1mvjA3 LEU 3 H 0.00 0.14 0.12 -0.55 8.37 8.09 1mvjA3 LEU 3 HA 0.00 0.07 0.44 -0.75 4.35 4.10 1mvjA3 LEU 3 HB2 0.00 0.06 0.11 -0.04 1.64 1.77 1mvjA3 LEU 3 HB3 0.00 -0.00 0.01 -0.04 1.64 1.60 1mvjA3 LEU 3 HG 0.00 -0.22 0.16 -0.04 1.64 1.54 1mvjA3 LEU 3 HD13 0.00 0.01 0.02 -0.04 0.93 0.92 1mvjA3 LEU 3 HD23 -0.00 0.04 -0.09 -0.04 0.89 0.80 1mvjA3 LYS 4 H 0.00 0.14 0.15 -0.55 8.42 8.15 1mvjA3 LYS 4 HA -0.00 -0.04 0.49 -0.75 4.32 4.02 1mvjA3 LYS 4 HB2 0.00 -0.01 0.14 -0.04 1.87 1.96 1mvjA3 LYS 4 HB3 -0.00 0.04 0.11 -0.04 1.79 1.90 1mvjA3 LYS 4 HG2 -0.00 0.03 -0.01 -0.04 1.46 1.43 1mvjA3 LYS 4 HG3 -0.00 0.09 -0.13 -0.04 1.46 1.37 1mvjA3 LYS 4 HD2 -0.00 0.03 0.03 -0.04 1.69 1.70 1mvjA3 LYS 4 HD3 0.00 -0.10 0.02 -0.04 1.68 1.56 1mvjA3 LYS 4 HE2 0.00 0.03 -0.03 -0.04 2.99 2.95 1mvjA3 LYS 4 HE3 0.00 0.01 0.01 -0.04 2.99 2.97 1mvjA3 GLY 5 H -0.01 0.15 0.20 -0.55 8.43 8.22 1mvjA3 GLY 5 HA2 -0.01 0.11 0.26 -0.51 4.01 3.85 1mvjA3 GLY 5 HA3 -0.00 0.11 0.47 -0.51 4.01 4.07 1mvjA3 GLN 6 H -0.01 0.23 -0.16 -0.55 8.47 7.98 1mvjA3 GLN 6 HA -0.00 0.13 0.60 -0.75 4.36 4.34 1mvjA3 GLN 6 HB2 -0.00 -0.01 -0.09 -0.04 2.15 2.01 1mvjA3 GLN 6 HB3 -0.00 -0.02 -0.04 -0.04 2.02 1.91 1mvjA3 GLN 6 HG2 -0.00 0.11 -0.13 -0.04 2.40 2.34 1mvjA3 GLN 6 HG3 -0.00 -0.01 0.06 -0.04 2.39 2.39 1mvjA3 GLN 6 HE21 -0.00 0.05 0.00 -0.04 6.97 6.98 1mvjA3 GLN 6 HE22 0.00 0.04 0.05 -0.04 7.69 7.75 1mvjA3 SER 7 H -0.00 0.15 0.14 -0.55 8.46 8.20 1mvjA3 SER 7 HA -0.01 0.27 0.49 -0.75 4.49 4.49 1mvjA3 SER 7 HB2 -0.01 0.02 0.03 -0.04 3.95 3.95 1mvjA3 SER 7 HB3 -0.00 0.03 0.17 -0.04 3.93 4.08 1mvjA3 CYS 8 H -0.01 0.27 -0.32 -0.55 8.50 7.89 1mvjA3 CYS 8 HA -0.01 0.12 0.44 -0.75 4.58 4.38 1mvjA3 CYS 8 HB2 -0.02 -0.03 -0.07 -0.04 2.97 2.81 1mvjA3 CYS 8 HB3 -0.01 0.21 -0.22 -0.04 2.97 2.91 1mvjA3 ARG 9 H -0.02 0.19 0.06 -0.55 8.46 8.14 1mvjA3 ARG 9 HA -0.02 0.04 0.44 -0.75 4.34 4.05 1mvjA3 ARG 9 HB2 -0.02 0.01 0.12 -0.04 1.90 1.98 1mvjA3 ARG 9 HB3 -0.02 0.12 -0.04 -0.04 1.80 1.82 1mvjA3 ARG 9 HG2 -0.01 0.06 0.01 -0.04 1.67 1.69 1mvjA3 ARG 9 HG3 -0.01 -0.00 0.02 -0.04 1.67 1.63 1mvjA3 ARG 9 HD2 -0.01 -0.13 -0.01 -0.04 3.22 3.02 1mvjA3 ARG 9 HD3 -0.00 0.06 -0.00 -0.04 3.22 3.23 1mvjA3 LYS 10 H -0.03 0.15 0.13 -0.55 8.42 8.10 1mvjA3 LYS 10 HA -0.06 -0.21 0.22 -0.75 4.32 3.51 1mvjA3 LYS 10 HB2 -0.05 0.13 -0.03 -0.04 1.87 1.87 1mvjA3 LYS 10 HB3 -0.04 -0.08 0.13 -0.04 1.79 1.76 1mvjA3 LYS 10 HG2 -0.03 0.01 0.07 -0.04 1.46 1.47 1mvjA3 LYS 10 HG3 -0.04 0.00 0.02 -0.04 1.46 1.40 1mvjA3 LYS 10 HD2 -0.02 0.04 -0.02 -0.04 1.69 1.65 1mvjA3 LYS 10 HD3 -0.03 0.04 -0.08 -0.04 1.68 1.57 1mvjA3 LYS 10 HE2 -0.02 -0.02 0.02 -0.04 2.99 2.92 1mvjA3 LYS 10 HE3 -0.02 0.00 0.01 -0.04 2.99 2.95 1mvjA3 THR 11 H -0.13 0.15 -0.44 -0.55 8.28 7.31 1mvjA3 THR 11 HA -0.38 -0.02 0.42 -0.75 4.39 3.65 1mvjA3 THR 11 HB -0.15 0.04 0.05 -0.04 4.32 4.21 1mvjA3 THR 11 HG23 -0.09 0.01 -0.19 -0.04 1.22 0.91 1mvjA3 SER 12 H -0.17 0.20 -0.41 -0.55 8.46 7.53 1mvjA3 SER 12 HA -0.05 0.19 0.48 -0.75 4.49 4.36 1mvjA3 SER 12 HB2 -0.05 -0.05 0.05 -0.04 3.95 3.86 1mvjA3 SER 12 HB3 -0.00 0.02 0.11 -0.04 3.93 4.02 1mvjA3 TYR 13 H -0.45 -0.17 -0.50 -0.55 8.29 6.62 1mvjA3 TYR 13 HA 0.00 0.10 0.39 -0.75 4.56 4.29 1mvjA3 TYR 13 HB2 0.00 0.18 -0.09 -0.04 3.06 3.11 1mvjA3 TYR 13 HB3 0.00 0.05 0.16 -0.04 2.98 3.15 1mvjA3 TYR 13 HD2 0.00 0.03 -0.15 -0.04 7.15 6.99 1mvjA3 TYR 13 HE2 0.00 -0.03 0.01 -0.04 6.85 6.79 1mvjA3 ASP 14 H -0.00 -0.16 -0.68 -0.55 8.40 7.02 1mvjA3 ASP 14 HA 0.04 0.20 0.42 -0.75 4.63 4.53 1mvjA3 ASP 14 HB2 0.00 -0.08 -0.05 -0.04 2.71 2.54 1mvjA3 ASP 14 HB3 0.00 -0.03 -0.15 -0.04 2.70 2.48 1mvjA3 CYS 15 H 0.02 -0.06 -0.49 -0.55 8.50 7.42 1mvjA3 CYS 15 HA 0.01 0.06 0.70 -0.75 4.58 4.60 1mvjA3 CYS 15 HB2 0.01 -0.05 -0.49 -0.04 2.97 2.40 1mvjA3 CYS 15 HB3 0.00 0.08 -0.16 -0.04 2.97 2.85 1mvjA3 CYS 16 H 0.01 0.67 0.20 -0.55 8.50 8.84 1mvjA3 CYS 16 HA 0.02 0.15 0.37 -0.75 4.58 4.36 1mvjA3 CYS 16 HB2 0.01 -0.08 0.18 -0.04 2.97 3.03 1mvjA3 CYS 16 HB3 0.01 0.01 -0.05 -0.04 2.97 2.90 1mvjA3 SER 17 H 0.01 0.07 -0.07 -0.55 8.46 7.93 1mvjA3 SER 17 HA 0.01 0.12 0.37 -0.75 4.49 4.25 1mvjA3 SER 17 HB2 0.01 -0.06 -0.03 -0.04 3.95 3.83 1mvjA3 SER 17 HB3 0.01 0.04 0.12 -0.04 3.93 4.05 1mvjA3 GLY 18 H 0.03 0.23 -1.21 -0.55 8.43 6.94 1mvjA3 GLY 18 HA2 0.07 0.09 0.24 -0.51 4.01 3.90 1mvjA3 GLY 18 HA3 0.05 0.07 0.75 -0.51 4.01 4.36 1mvjA3 SER 19 H 0.01 0.23 0.04 -0.55 8.46 8.19 1mvjA3 SER 19 HA -0.04 -0.01 0.70 -0.75 4.49 4.39 1mvjA3 SER 19 HB2 -0.49 -0.38 0.15 -0.04 3.95 3.19 1mvjA3 SER 19 HB3 -0.10 0.18 -0.15 -0.04 3.93 3.81 1mvjA3 CYS 20 H -0.17 -0.07 0.18 -0.55 8.50 7.89 1mvjA3 CYS 20 HA -0.05 0.12 0.82 -0.75 4.58 4.71 1mvjA3 CYS 20 HB2 -0.09 -0.01 -0.08 -0.04 2.97 2.75 1mvjA3 CYS 20 HB3 -0.05 0.12 -0.25 -0.04 2.97 2.75 1mvjA3 GLY 21 H -0.04 0.22 0.36 -0.55 8.43 8.42 1mvjA3 GLY 21 HA2 -0.05 -0.02 0.43 -0.51 4.01 3.86 1mvjA3 GLY 21 HA3 -0.04 0.28 0.71 -0.51 4.01 4.44 1mvjA3 ARG 22 H -0.03 0.13 0.32 -0.55 8.46 8.33 1mvjA3 ARG 22 HA -0.02 0.25 0.64 -0.75 4.34 4.46 1mvjA3 ARG 22 HB2 -0.02 -0.07 0.04 -0.04 1.90 1.82 1mvjA3 ARG 22 HB3 -0.01 0.09 0.12 -0.04 1.80 1.95 1mvjA3 ARG 22 HG2 -0.02 -0.02 -0.16 -0.04 1.67 1.44 1mvjA3 ARG 22 HG3 -0.01 0.08 -0.15 -0.04 1.67 1.54 1mvjA3 ARG 22 HD2 -0.01 0.03 -0.05 -0.04 3.22 3.15 1mvjA3 ARG 22 HD3 -0.01 0.01 -0.02 -0.04 3.22 3.16 1mvjA3 SER 23 H -0.02 0.01 -0.75 -0.55 8.46 7.15 1mvjA3 SER 23 HA -0.02 -0.00 0.27 -0.75 4.49 3.98 1mvjA3 SER 23 HB2 -0.01 0.01 0.14 -0.04 3.95 4.05 1mvjA3 SER 23 HB3 -0.01 0.01 -0.18 -0.04 3.93 3.71 1mvjA3 GLY 24 H -0.02 -0.25 -0.07 -0.55 8.43 7.54 1mvjA3 GLY 24 HA2 -0.02 0.04 0.21 -0.51 4.01 3.74 1mvjA3 GLY 24 HA3 -0.01 0.23 0.76 -0.51 4.01 4.48 1mvjA3 LYS 25 H -0.02 -0.31 0.05 -0.55 8.42 7.59 1mvjA3 LYS 25 HA -0.01 0.18 0.43 -0.75 4.32 4.16 1mvjA3 LYS 25 HB2 -0.01 0.17 -0.19 -0.04 1.87 1.79 1mvjA3 LYS 25 HB3 -0.01 0.06 -0.25 -0.04 1.79 1.56 1mvjA3 LYS 25 HG2 -0.01 -0.02 -0.36 -0.04 1.46 1.03 1mvjA3 LYS 25 HG3 -0.01 -0.12 -0.27 -0.04 1.46 1.02 1mvjA3 LYS 25 HD2 -0.01 0.01 -0.06 -0.04 1.69 1.59 1mvjA3 LYS 25 HD3 -0.01 0.00 -0.03 -0.04 1.68 1.60 1mvjA3 LYS 25 HE2 -0.01 0.01 0.05 -0.04 2.99 3.00 1mvjA3 LYS 25 HE3 -0.01 0.12 -0.02 -0.04 2.99 3.04 1mvjA3 CYS 26 H -0.01 0.40 -0.14 -0.55 8.50 8.19 1mvjA3 CYS 26 HA -0.03 0.04 0.24 -0.75 4.58 4.08 1mvjA3 CYS 26 HB2 -0.01 -0.31 0.25 -0.04 2.97 2.86 1mvjA3 CYS 26 HB3 -0.01 0.04 0.03 -0.04 2.97 2.99