============================================================================= 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 24 0.840 43.642 11.446 25.706 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3htuB1 GLY 10 HA2 0.00 -0.08 0.17 -0.51 4.01 3.60 3htuB1 GLY 10 HA3 0.00 -0.02 0.15 -0.51 4.01 3.63 3htuB1 SER 11 H 0.00 0.05 0.10 -0.55 8.46 8.06 3htuB1 SER 11 HA 0.00 0.04 0.43 -0.75 4.49 4.21 3htuB1 SER 11 HB2 0.00 0.03 0.14 -0.04 3.95 4.08 3htuB1 SER 11 HB3 0.00 0.04 0.13 -0.04 3.93 4.06 3htuB1 ARG 12 H 0.00 0.13 0.16 -0.55 8.46 8.20 3htuB1 ARG 12 HA 0.00 0.24 0.79 -0.75 4.34 4.62 3htuB1 ARG 12 HB2 0.00 -0.02 0.12 -0.04 1.90 1.95 3htuB1 ARG 12 HB3 0.00 -0.03 0.21 -0.04 1.80 1.94 3htuB1 ARG 12 HG2 0.00 0.05 -0.02 -0.04 1.67 1.66 3htuB1 ARG 12 HG3 0.00 0.13 -0.09 -0.04 1.67 1.67 3htuB1 ARG 12 HD2 0.00 -0.05 0.04 -0.04 3.22 3.17 3htuB1 ARG 12 HD3 0.00 0.02 0.01 -0.04 3.22 3.20 3htuB1 VAL 13 H 0.00 0.09 -0.12 -0.55 8.24 7.67 3htuB1 VAL 13 HA 0.00 0.15 0.91 -0.75 4.13 4.44 3htuB1 VAL 13 HB 0.00 -0.00 0.09 -0.04 2.12 2.16 3htuB1 VAL 13 HG13 0.00 0.02 -0.10 -0.04 0.97 0.85 3htuB1 VAL 13 HG23 0.00 0.00 -0.06 -0.04 0.95 0.85 3htuB1 THR 14 H 0.00 0.11 0.15 -0.55 8.28 7.99 3htuB1 THR 14 HA 0.00 0.26 0.64 -0.75 4.39 4.54 3htuB1 THR 14 HB 0.00 -0.02 0.17 -0.04 4.32 4.43 3htuB1 THR 14 HG23 0.00 0.07 -0.02 -0.04 1.22 1.23 3htuB1 GLU 15 H 0.00 0.24 0.17 -0.55 8.60 8.47 3htuB1 GLU 15 HA 0.00 0.13 0.57 -0.75 4.29 4.24 3htuB1 GLU 15 HB2 0.00 0.08 0.16 -0.04 2.09 2.29 3htuB1 GLU 15 HB3 0.00 -0.03 0.14 -0.04 1.99 2.05 3htuB1 GLU 15 HG2 0.00 -0.02 -0.11 -0.04 2.34 2.16 3htuB1 GLU 15 HG3 0.00 0.04 0.05 -0.04 2.34 2.40 3htuB1 GLN 16 H 0.00 0.12 -0.06 -0.55 8.47 7.98 3htuB1 GLN 16 HA 0.00 0.13 0.55 -0.75 4.36 4.28 3htuB1 GLN 16 HB2 0.00 0.07 0.09 -0.04 2.15 2.27 3htuB1 GLN 16 HB3 0.00 -0.07 0.08 -0.04 2.02 1.99 3htuB1 GLN 16 HG2 0.00 0.04 -0.08 -0.04 2.40 2.32 3htuB1 GLN 16 HG3 0.00 -0.01 -0.36 -0.04 2.39 1.99 3htuB1 GLN 16 HE21 0.00 0.06 0.01 -0.04 6.97 6.99 3htuB1 GLN 16 HE22 0.00 -0.07 0.08 -0.04 7.69 7.66 3htuB1 ASP 17 H 0.00 0.01 -0.22 -0.55 8.40 7.65 3htuB1 ASP 17 HA 0.00 0.09 0.52 -0.75 4.63 4.48 3htuB1 ASP 17 HB2 0.00 0.17 0.17 -0.04 2.71 3.01 3htuB1 ASP 17 HB3 0.00 0.06 0.00 -0.04 2.70 2.73 3htuB1 LYS 18 H 0.00 0.47 -0.19 -0.55 8.42 8.15 3htuB1 LYS 18 HA 0.00 0.06 0.51 -0.75 4.32 4.14 3htuB1 LYS 18 HB2 0.00 0.07 0.15 -0.04 1.87 2.05 3htuB1 LYS 18 HB3 0.00 -0.00 -0.01 -0.04 1.79 1.74 3htuB1 LYS 18 HG2 0.00 -0.01 -0.00 -0.04 1.46 1.41 3htuB1 LYS 18 HG3 0.00 -0.00 -0.05 -0.04 1.46 1.37 3htuB1 LYS 18 HD2 0.00 -0.01 -0.07 -0.04 1.69 1.57 3htuB1 LYS 18 HD3 0.00 0.00 -0.02 -0.04 1.68 1.62 3htuB1 LYS 18 HE2 0.00 0.01 -0.03 -0.04 2.99 2.92 3htuB1 LYS 18 HE3 0.00 -0.03 -0.08 -0.04 2.99 2.84 3htuB1 ALA 19 H 0.00 0.55 -0.09 -0.55 8.40 8.31 3htuB1 ALA 19 HA 0.00 0.03 0.59 -0.75 4.34 4.21 3htuB1 ALA 19 HB3 0.00 0.02 0.12 -0.04 1.41 1.51 3htuB1 ILE 20 H 0.00 0.49 -0.17 -0.55 8.25 8.03 3htuB1 ILE 20 HA 0.00 0.03 0.45 -0.75 4.18 3.91 3htuB1 ILE 20 HB 0.00 0.14 0.18 -0.04 1.89 2.18 3htuB1 ILE 20 HG12 0.00 0.21 0.17 -0.04 1.49 1.83 3htuB1 ILE 20 HG13 0.00 -0.04 0.05 -0.04 1.21 1.18 3htuB1 ILE 20 HG23 0.00 -0.02 -0.07 -0.04 0.93 0.80 3htuB1 ILE 20 HD13 0.00 -0.03 0.01 -0.04 0.88 0.82 3htuB1 LEU 21 H 0.00 0.46 -0.16 -0.55 8.37 8.12 3htuB1 LEU 21 HA 0.00 -0.01 0.33 -0.75 4.35 3.91 3htuB1 LEU 21 HB2 0.00 0.11 0.18 -0.04 1.64 1.89 3htuB1 LEU 21 HB3 0.00 -0.02 -0.03 -0.04 1.64 1.55 3htuB1 LEU 21 HG 0.00 0.11 0.09 -0.04 1.64 1.80 3htuB1 LEU 21 HD13 0.00 -0.02 -0.03 -0.04 0.93 0.84 3htuB1 LEU 21 HD23 0.00 -0.02 0.00 -0.04 0.89 0.84 3htuB1 GLN 22 H 0.00 0.51 -0.16 -0.55 8.47 8.28 3htuB1 GLN 22 HA 0.00 0.03 0.57 -0.75 4.36 4.21 3htuB1 GLN 22 HB2 0.00 0.09 0.14 -0.04 2.15 2.34 3htuB1 GLN 22 HB3 0.00 -0.04 0.05 -0.04 2.02 1.99 3htuB1 GLN 22 HG2 0.00 -0.04 0.05 -0.04 2.40 2.36 3htuB1 GLN 22 HG3 0.00 0.24 0.10 -0.04 2.39 2.69 3htuB1 GLN 22 HE21 0.00 -0.03 -0.05 -0.04 6.97 6.85 3htuB1 GLN 22 HE22 0.00 -0.01 -0.08 -0.04 7.69 7.56 3htuB1 LEU 23 H 0.00 0.43 -0.20 -0.55 8.37 8.06 3htuB1 LEU 23 HA 0.00 0.03 0.53 -0.75 4.35 4.16 3htuB1 LEU 23 HB2 0.00 0.15 0.23 -0.04 1.64 1.98 3htuB1 LEU 23 HB3 0.00 -0.05 0.07 -0.04 1.64 1.62 3htuB1 LEU 23 HG 0.00 0.05 0.09 -0.04 1.64 1.75 3htuB1 LEU 23 HD13 0.00 -0.01 0.02 -0.04 0.93 0.90 3htuB1 LEU 23 HD23 0.00 -0.01 0.01 -0.04 0.89 0.85 3htuB1 LYS 24 H 0.00 0.78 0.14 -0.55 8.42 8.79 3htuB1 LYS 24 HA 0.00 0.01 0.48 -0.75 4.32 4.05 3htuB1 LYS 24 HB2 0.00 0.03 0.08 -0.04 1.87 1.95 3htuB1 LYS 24 HB3 0.00 -0.02 0.02 -0.04 1.79 1.75 3htuB1 LYS 24 HG2 0.00 -0.02 0.03 -0.04 1.46 1.43 3htuB1 LYS 24 HG3 0.00 0.08 0.01 -0.04 1.46 1.51 3htuB1 LYS 24 HD2 0.00 -0.02 -0.09 -0.04 1.69 1.53 3htuB1 LYS 24 HD3 0.00 -0.00 -0.02 -0.04 1.68 1.62 3htuB1 LYS 24 HE2 0.00 0.00 -0.01 -0.04 2.99 2.95 3htuB1 LYS 24 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.91 3htuB1 GLN 25 H 0.00 0.48 -0.41 -0.55 8.47 8.00 3htuB1 GLN 25 HA 0.01 0.03 0.65 -0.75 4.36 4.29 3htuB1 GLN 25 HB2 0.00 0.06 0.14 -0.04 2.15 2.31 3htuB1 GLN 25 HB3 0.00 0.14 0.17 -0.04 2.02 2.29 3htuB1 GLN 25 HG2 0.01 -0.02 -0.17 -0.04 2.40 2.17 3htuB1 GLN 25 HG3 0.01 -0.05 0.07 -0.04 2.39 2.37 3htuB1 GLN 25 HE21 0.00 -0.01 -0.00 -0.04 6.97 6.92 3htuB1 GLN 25 HE22 0.00 -0.00 -0.03 -0.04 7.69 7.62 3htuB1 GLN 26 H 0.01 0.47 -0.04 -0.55 8.47 8.36 3htuB1 GLN 26 HA 0.01 0.02 0.51 -0.75 4.36 4.15 3htuB1 GLN 26 HB2 0.01 0.12 0.21 -0.04 2.15 2.45 3htuB1 GLN 26 HB3 0.01 -0.04 0.05 -0.04 2.02 2.00 3htuB1 GLN 26 HG2 0.01 -0.05 0.07 -0.04 2.40 2.39 3htuB1 GLN 26 HG3 0.01 0.18 0.16 -0.04 2.39 2.69 3htuB1 GLN 26 HE21 0.00 -0.06 -0.05 -0.04 6.97 6.82 3htuB1 GLN 26 HE22 0.00 0.20 -0.14 -0.04 7.69 7.71 3htuB1 ARG 27 H 0.01 0.54 -0.13 -0.55 8.46 8.32 3htuB1 ARG 27 HA 0.01 0.03 0.55 -0.75 4.34 4.17 3htuB1 ARG 27 HB2 0.01 0.02 0.10 -0.04 1.90 1.98 3htuB1 ARG 27 HB3 0.01 0.15 0.16 -0.04 1.80 2.08 3htuB1 ARG 27 HG2 0.01 -0.03 -0.30 -0.04 1.67 1.31 3htuB1 ARG 27 HG3 0.01 -0.03 0.01 -0.04 1.67 1.62 3htuB1 ARG 27 HD2 0.00 -0.02 -0.02 -0.04 3.22 3.14 3htuB1 ARG 27 HD3 0.00 -0.02 0.00 -0.04 3.22 3.17 3htuB1 ASP 28 H 0.01 0.41 -0.24 -0.55 8.40 8.04 3htuB1 ASP 28 HA 0.01 0.02 0.45 -0.75 4.63 4.35 3htuB1 ASP 28 HB2 0.01 0.14 0.27 -0.04 2.71 3.09 3htuB1 ASP 28 HB3 0.01 -0.06 0.03 -0.04 2.70 2.64 3htuB1 LYS 29 H 0.02 0.52 -0.08 -0.55 8.42 8.32 3htuB1 LYS 29 HA 0.02 0.02 0.41 -0.75 4.32 4.02 3htuB1 LYS 29 HB2 0.02 0.08 0.10 -0.04 1.87 2.03 3htuB1 LYS 29 HB3 0.02 -0.03 0.06 -0.04 1.79 1.79 3htuB1 LYS 29 HG2 0.01 0.14 0.12 -0.04 1.46 1.70 3htuB1 LYS 29 HG3 0.01 -0.01 0.03 -0.04 1.46 1.44 3htuB1 LYS 29 HD2 0.01 -0.02 0.04 -0.04 1.69 1.67 3htuB1 LYS 29 HD3 0.01 -0.02 0.01 -0.04 1.68 1.64 3htuB1 LYS 29 HE2 0.00 0.00 0.00 -0.04 2.99 2.96 3htuB1 LYS 29 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.94 3htuB1 LEU 30 H 0.03 0.39 -0.24 -0.55 8.37 8.01 3htuB1 LEU 30 HA 0.10 0.03 0.63 -0.75 4.35 4.36 3htuB1 LEU 30 HB2 0.03 0.11 0.14 -0.04 1.64 1.88 3htuB1 LEU 30 HB3 0.03 -0.06 0.06 -0.04 1.64 1.64 3htuB1 LEU 30 HG 0.03 0.39 0.18 -0.04 1.64 2.20 3htuB1 LEU 30 HD13 0.02 -0.03 0.01 -0.04 0.93 0.89 3htuB1 LEU 30 HD23 0.06 -0.03 0.00 -0.04 0.89 0.89 3htuB1 ARG 31 H 0.03 0.58 -0.12 -0.55 8.46 8.39 3htuB1 ARG 31 HA 0.01 -0.01 0.50 -0.75 4.34 4.09 3htuB1 ARG 31 HB2 0.01 0.21 0.20 -0.04 1.90 2.28 3htuB1 ARG 31 HB3 0.02 0.08 0.12 -0.04 1.80 1.98 3htuB1 ARG 31 HG2 0.01 -0.03 0.00 -0.04 1.67 1.61 3htuB1 ARG 31 HG3 0.00 -0.04 0.09 -0.04 1.67 1.67 3htuB1 ARG 31 HD2 0.01 0.01 0.00 -0.04 3.22 3.19 3htuB1 ARG 31 HD3 0.00 -0.02 0.00 -0.04 3.22 3.16 3htuB1 GLN 32 H 0.04 0.50 -0.15 -0.55 8.47 8.32 3htuB1 GLN 32 HA 0.04 0.01 0.49 -0.75 4.36 4.15 3htuB1 GLN 32 HB2 0.05 0.17 0.17 -0.04 2.15 2.50 3htuB1 GLN 32 HB3 0.04 -0.04 0.03 -0.04 2.02 2.01 3htuB1 GLN 32 HG2 0.02 -0.05 0.05 -0.04 2.40 2.38 3htuB1 GLN 32 HG3 0.02 0.13 0.10 -0.04 2.39 2.60 3htuB1 GLN 32 HE21 0.01 -0.03 -0.08 -0.04 6.97 6.83 3htuB1 GLN 32 HE22 0.01 0.01 -0.11 -0.04 7.69 7.56 3htuB1 TYR 33 H 0.16 0.44 -0.09 -0.55 8.29 8.25 3htuB1 TYR 33 HA 0.00 0.03 0.63 -0.75 4.56 4.46 3htuB1 TYR 33 HB2 0.00 0.02 0.15 -0.04 3.06 3.19 3htuB1 TYR 33 HB3 0.00 0.10 0.15 -0.04 2.98 3.20 3htuB1 TYR 33 HD2 0.00 -0.02 0.08 -0.04 7.15 7.18 3htuB1 TYR 33 HE2 0.00 -0.00 -0.01 -0.04 6.85 6.80 3htuB1 GLN 34 H 0.03 0.51 -0.20 -0.55 8.47 8.26 3htuB1 GLN 34 HA -0.17 0.00 0.44 -0.75 4.36 3.89 3htuB1 GLN 34 HB2 -0.02 0.12 0.23 -0.04 2.15 2.44 3htuB1 GLN 34 HB3 -0.04 -0.06 0.05 -0.04 2.02 1.93 3htuB1 GLN 34 HG2 -0.09 -0.05 0.03 -0.04 2.40 2.24 3htuB1 GLN 34 HG3 -0.05 0.17 0.01 -0.04 2.39 2.49 3htuB1 GLN 34 HE21 -0.02 -0.02 -0.02 -0.04 6.97 6.88 3htuB1 GLN 34 HE22 -0.04 -0.01 -0.01 -0.04 7.69 7.59 3htuB1 LYS 35 H 0.01 0.53 -0.13 -0.55 8.42 8.28 3htuB1 LYS 35 HA -0.00 -0.00 0.38 -0.75 4.32 3.94 3htuB1 LYS 35 HB2 0.03 0.12 0.20 -0.04 1.87 2.17 3htuB1 LYS 35 HB3 0.01 -0.05 0.07 -0.04 1.79 1.78 3htuB1 LYS 35 HG2 0.00 -0.07 0.05 -0.04 1.46 1.40 3htuB1 LYS 35 HG3 0.01 0.37 0.17 -0.04 1.46 1.96 3htuB1 LYS 35 HD2 0.02 -0.01 -0.03 -0.04 1.69 1.63 3htuB1 LYS 35 HD3 0.01 -0.03 0.01 -0.04 1.68 1.63 3htuB1 LYS 35 HE2 0.01 -0.01 -0.05 -0.04 2.99 2.90 3htuB1 LYS 35 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.91 3htuB1 ARG 36 H 0.06 0.46 -0.13 -0.55 8.46 8.30 3htuB1 ARG 36 HA 0.04 0.00 0.46 -0.75 4.34 4.09 3htuB1 ARG 36 HB2 0.10 0.03 0.15 -0.04 1.90 2.15 3htuB1 ARG 36 HB3 0.23 0.16 0.18 -0.04 1.80 2.33 3htuB1 ARG 36 HG2 0.15 -0.00 -0.17 -0.04 1.67 1.61 3htuB1 ARG 36 HG3 0.07 -0.04 0.06 -0.04 1.67 1.72 3htuB1 ARG 36 HD2 0.20 0.01 0.01 -0.04 3.22 3.40 3htuB1 ARG 36 HD3 0.07 -0.03 -0.00 -0.04 3.22 3.21 3htuB1 ILE 37 H -0.04 0.43 -0.32 -0.55 8.25 7.77 3htuB1 ILE 37 HA -0.02 0.03 0.57 -0.75 4.18 4.00 3htuB1 ILE 37 HB -0.16 0.14 0.21 -0.04 1.89 2.04 3htuB1 ILE 37 HG12 -0.59 0.32 0.09 -0.04 1.49 1.26 3htuB1 ILE 37 HG13 -0.47 -0.05 0.02 -0.04 1.21 0.66 3htuB1 ILE 37 HG23 -0.09 -0.02 -0.10 -0.04 0.93 0.68 3htuB1 ILE 37 HD13 -0.05 -0.02 -0.02 -0.04 0.88 0.75 3htuB1 ALA 38 H -0.04 0.67 0.07 -0.55 8.40 8.56 3htuB1 ALA 38 HA -0.02 -0.01 0.46 -0.75 4.34 4.01 3htuB1 ALA 38 HB3 -0.02 0.04 0.13 -0.04 1.41 1.52 3htuB1 GLN 39 H 0.00 0.54 -0.19 -0.55 8.47 8.28 3htuB1 GLN 39 HA 0.00 0.01 0.42 -0.75 4.36 4.04 3htuB1 GLN 39 HB2 0.02 0.14 0.12 -0.04 2.15 2.39 3htuB1 GLN 39 HB3 0.01 -0.05 0.03 -0.04 2.02 1.97 3htuB1 GLN 39 HG2 0.01 -0.05 0.03 -0.04 2.40 2.34 3htuB1 GLN 39 HG3 0.01 0.12 0.06 -0.04 2.39 2.54 3htuB1 GLN 39 HE21 0.01 -0.03 -0.05 -0.04 6.97 6.86 3htuB1 GLN 39 HE22 0.01 -0.02 -0.03 -0.04 7.69 7.61 3htuB1 GLN 40 H 0.00 0.32 -0.35 -0.55 8.47 7.90 3htuB1 GLN 40 HA 0.01 0.04 0.50 -0.75 4.36 4.16 3htuB1 GLN 40 HB2 0.01 0.10 0.21 -0.04 2.15 2.43 3htuB1 GLN 40 HB3 0.01 -0.06 0.03 -0.04 2.02 1.96 3htuB1 GLN 40 HG2 0.02 -0.06 0.03 -0.04 2.40 2.35 3htuB1 GLN 40 HG3 0.03 0.26 0.13 -0.04 2.39 2.77 3htuB1 GLN 40 HE21 0.13 -0.08 -0.08 -0.04 6.97 6.90 3htuB1 GLN 40 HE22 0.08 0.28 -0.30 -0.04 7.69 7.71 3htuB1 LEU 41 H -0.01 0.65 0.04 -0.55 8.37 8.50 3htuB1 LEU 41 HA -0.01 -0.00 0.46 -0.75 4.35 4.05 3htuB1 LEU 41 HB2 -0.01 0.13 0.18 -0.04 1.64 1.89 3htuB1 LEU 41 HB3 -0.01 -0.03 -0.01 -0.04 1.64 1.55 3htuB1 LEU 41 HG -0.02 0.08 0.05 -0.04 1.64 1.71 3htuB1 LEU 41 HD13 -0.03 -0.02 -0.03 -0.04 0.93 0.81 3htuB1 LEU 41 HD23 -0.01 -0.01 0.05 -0.04 0.89 0.87 3htuB1 GLU 42 H -0.00 0.32 -0.29 -0.55 8.60 8.07 3htuB1 GLU 42 HA -0.00 0.09 0.66 -0.75 4.29 4.28 3htuB1 GLU 42 HB2 -0.00 0.09 0.06 -0.04 2.09 2.20 3htuB1 GLU 42 HB3 -0.00 -0.02 0.02 -0.04 1.99 1.95 3htuB1 GLU 42 HG2 -0.00 -0.03 0.00 -0.04 2.34 2.27 3htuB1 GLU 42 HG3 -0.00 -0.04 -0.05 -0.04 2.34 2.20 3htuB1 ARG 43 H 0.00 0.23 -0.20 -0.55 8.46 7.95 3htuB1 ARG 43 HA 0.00 -0.02 0.39 -0.75 4.34 3.96 3htuB1 ARG 43 HB2 0.01 0.11 0.25 -0.04 1.90 2.23 3htuB1 ARG 43 HB3 0.01 0.05 0.07 -0.04 1.80 1.89 3htuB1 ARG 43 HG2 0.00 -0.01 0.10 -0.04 1.67 1.73 3htuB1 ARG 43 HG3 0.01 -0.03 0.05 -0.04 1.67 1.66 3htuB1 ARG 43 HD2 0.01 -0.05 -0.00 -0.04 3.22 3.13 3htuB1 ARG 43 HD3 0.01 -0.02 -0.00 -0.04 3.22 3.17 3htuB1 GLU 44 H 0.00 0.28 -0.50 -0.55 8.60 7.84 3htuB1 GLU 44 HA 0.00 0.17 0.74 -0.75 4.29 4.45 3htuB1 GLU 44 HB2 0.00 0.08 0.05 -0.04 2.09 2.18 3htuB1 GLU 44 HB3 0.00 -0.05 0.05 -0.04 1.99 1.96 3htuB1 GLU 44 HG2 0.00 -0.03 -0.03 -0.04 2.34 2.24 3htuB1 GLU 44 HG3 0.00 -0.01 -0.20 -0.04 2.34 2.09