============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. HIS 20 0.900 97.174 86.723 72.731 -99.200 -91.000 PHE 25 1.000 87.037 86.786 69.138 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dyoB1 ASP 22 HA -0.00 0.02 0.24 -0.75 4.63 4.14 2dyoB1 SER 23 H -0.00 0.28 0.16 -0.55 8.46 8.36 2dyoB1 SER 23 HA -0.00 0.13 0.53 -0.75 4.49 4.40 2dyoB1 SER 23 HB2 -0.00 0.05 0.13 -0.04 3.95 4.09 2dyoB1 SER 23 HB3 -0.00 0.02 0.08 -0.04 3.93 3.99 2dyoB1 MET 24 H -0.00 0.20 -0.04 -0.55 8.47 8.09 2dyoB1 MET 24 HA -0.00 0.14 0.52 -0.75 4.52 4.42 2dyoB1 MET 24 HB2 -0.00 0.04 0.09 -0.04 2.15 2.24 2dyoB1 MET 24 HB3 -0.00 0.03 0.08 -0.04 2.03 2.10 2dyoB1 MET 24 HG2 -0.00 0.05 -0.02 -0.04 2.63 2.62 2dyoB1 MET 24 HG3 -0.00 -0.01 -0.18 -0.04 2.56 2.33 2dyoB1 MET 24 HE3 -0.00 0.01 0.00 -0.04 2.10 2.07 2dyoB1 ASP 25 H -0.00 0.12 -0.27 -0.55 8.40 7.70 2dyoB1 ASP 25 HA -0.00 0.06 0.44 -0.75 4.63 4.37 2dyoB1 ASP 25 HB2 -0.00 0.00 0.14 -0.04 2.71 2.81 2dyoB1 ASP 25 HB3 -0.00 0.04 -0.02 -0.04 2.70 2.68 2dyoB1 ASP 26 H -0.00 0.47 -0.38 -0.55 8.40 7.94 2dyoB1 ASP 26 HA -0.00 0.02 0.45 -0.75 4.63 4.35 2dyoB1 ASP 26 HB2 -0.00 0.02 0.23 -0.04 2.71 2.92 2dyoB1 ASP 26 HB3 -0.00 -0.04 0.03 -0.04 2.70 2.65 2dyoB1 LEU 27 H -0.00 0.28 -0.46 -0.55 8.37 7.64 2dyoB1 LEU 27 HA -0.00 0.03 0.48 -0.75 4.35 4.10 2dyoB1 LEU 27 HB2 -0.00 0.06 0.18 -0.04 1.64 1.83 2dyoB1 LEU 27 HB3 -0.00 0.15 0.25 -0.04 1.64 2.00 2dyoB1 LEU 27 HG -0.00 -0.04 0.04 -0.04 1.64 1.60 2dyoB1 LEU 27 HD13 -0.00 -0.01 0.02 -0.04 0.93 0.90 2dyoB1 LEU 27 HD23 -0.00 -0.01 -0.26 -0.04 0.89 0.58 2dyoB1 LEU 28 H -0.00 0.51 -0.14 -0.55 8.37 8.20 2dyoB1 LEU 28 HA -0.00 0.02 0.40 -0.75 4.35 4.01 2dyoB1 LEU 28 HB2 -0.00 0.07 0.24 -0.04 1.64 1.91 2dyoB1 LEU 28 HB3 -0.00 0.00 -0.00 -0.04 1.64 1.59 2dyoB1 LEU 28 HG -0.00 -0.01 0.02 -0.04 1.64 1.60 2dyoB1 LEU 28 HD13 -0.00 0.01 -0.00 -0.04 0.93 0.90 2dyoB1 LEU 28 HD23 -0.00 -0.00 -0.05 -0.04 0.89 0.80 2dyoB1 ILE 29 H -0.00 0.64 -0.05 -0.55 8.25 8.29 2dyoB1 ILE 29 HA -0.00 -0.00 0.37 -0.75 4.18 3.79 2dyoB1 ILE 29 HB -0.00 0.08 0.15 -0.04 1.89 2.08 2dyoB1 ILE 29 HG12 -0.00 -0.04 0.05 -0.04 1.49 1.45 2dyoB1 ILE 29 HG13 -0.00 0.12 0.13 -0.04 1.21 1.41 2dyoB1 ILE 29 HG23 -0.00 -0.01 -0.12 -0.04 0.93 0.76 2dyoB1 ILE 29 HD13 -0.00 -0.02 -0.03 -0.04 0.88 0.79 2dyoB1 ARG 30 H -0.00 0.53 -0.26 -0.55 8.46 8.17 2dyoB1 ARG 30 HA -0.00 -0.01 0.44 -0.75 4.34 4.01 2dyoB1 ARG 30 HB2 -0.00 0.00 0.15 -0.04 1.90 2.01 2dyoB1 ARG 30 HB3 -0.00 0.13 0.24 -0.04 1.80 2.12 2dyoB1 ARG 30 HG2 -0.00 0.01 -0.11 -0.04 1.67 1.53 2dyoB1 ARG 30 HG3 -0.00 -0.07 -0.02 -0.04 1.67 1.54 2dyoB1 ARG 30 HD2 -0.00 -0.02 -0.01 -0.04 3.22 3.15 2dyoB1 ARG 30 HD3 -0.00 -0.02 0.01 -0.04 3.22 3.17 2dyoB1 ARG 31 H -0.00 0.65 -0.04 -0.55 8.46 8.52 2dyoB1 ARG 31 HA -0.00 0.01 0.48 -0.75 4.34 4.07 2dyoB1 ARG 31 HB2 -0.00 0.10 0.16 -0.04 1.90 2.12 2dyoB1 ARG 31 HB3 -0.00 -0.05 0.05 -0.04 1.80 1.75 2dyoB1 ARG 31 HG2 -0.00 -0.05 0.04 -0.04 1.67 1.62 2dyoB1 ARG 31 HG3 -0.00 0.11 0.11 -0.04 1.67 1.85 2dyoB1 ARG 31 HD2 -0.00 0.00 -0.03 -0.04 3.22 3.15 2dyoB1 ARG 31 HD3 -0.00 -0.02 0.01 -0.04 3.22 3.16 2dyoB1 LEU 32 H -0.00 0.71 -0.08 -0.55 8.37 8.46 2dyoB1 LEU 32 HA -0.00 0.02 0.52 -0.75 4.35 4.14 2dyoB1 LEU 32 HB2 -0.00 0.09 0.12 -0.04 1.64 1.80 2dyoB1 LEU 32 HB3 -0.00 -0.05 0.01 -0.04 1.64 1.56 2dyoB1 LEU 32 HG -0.00 0.07 0.05 -0.04 1.64 1.72 2dyoB1 LEU 32 HD13 -0.00 -0.02 -0.09 -0.04 0.93 0.78 2dyoB1 LEU 32 HD23 -0.00 -0.01 0.00 -0.04 0.89 0.84 2dyoB1 THR 33 H -0.00 0.66 -0.08 -0.55 8.28 8.31 2dyoB1 THR 33 HA -0.00 0.01 0.47 -0.75 4.39 4.12 2dyoB1 THR 33 HB -0.00 0.10 0.17 -0.04 4.32 4.55 2dyoB1 THR 33 HG23 0.00 -0.03 -0.04 -0.04 1.22 1.11 2dyoB1 ASP 34 H -0.00 0.54 -0.11 -0.55 8.40 8.28 2dyoB1 ASP 34 HA -0.00 -0.00 0.44 -0.75 4.63 4.31 2dyoB1 ASP 34 HB2 -0.01 0.13 0.21 -0.04 2.71 3.01 2dyoB1 ASP 34 HB3 -0.01 -0.04 -0.01 -0.04 2.70 2.61 2dyoB1 ARG 35 H -0.00 0.48 -0.26 -0.55 8.46 8.12 2dyoB1 ARG 35 HA -0.01 -0.01 0.42 -0.75 4.34 3.99 2dyoB1 ARG 35 HB2 -0.01 0.12 0.19 -0.04 1.90 2.16 2dyoB1 ARG 35 HB3 -0.01 0.14 0.22 -0.04 1.80 2.11 2dyoB1 ARG 35 HG2 -0.01 -0.03 -0.16 -0.04 1.67 1.43 2dyoB1 ARG 35 HG3 -0.01 -0.03 0.03 -0.04 1.67 1.62 2dyoB1 ARG 35 HD2 -0.01 -0.02 -0.02 -0.04 3.22 3.12 2dyoB1 ARG 35 HD3 -0.01 -0.02 0.01 -0.04 3.22 3.16 2dyoB1 ASN 36 H -0.00 0.59 -0.10 -0.55 8.53 8.48 2dyoB1 ASN 36 HA -0.00 0.01 0.38 -0.75 4.76 4.39 2dyoB1 ASN 36 HB2 0.00 0.11 0.18 -0.04 2.88 3.13 2dyoB1 ASN 36 HB3 0.00 -0.05 0.01 -0.04 2.79 2.71 2dyoB1 ASN 36 HD21 -0.00 -0.05 -0.01 -0.04 7.03 6.93 2dyoB1 ASN 36 HD22 -0.00 -0.02 0.00 -0.04 7.74 7.68 2dyoB1 ASP 37 H 0.00 0.52 -0.23 -0.55 8.40 8.14 2dyoB1 ASP 37 HA 0.02 -0.00 0.40 -0.75 4.63 4.29 2dyoB1 ASP 37 HB2 -0.00 0.12 0.22 -0.04 2.71 3.01 2dyoB1 ASP 37 HB3 0.01 -0.06 0.01 -0.04 2.70 2.61 2dyoB1 LYS 38 H 0.00 0.64 -0.01 -0.55 8.42 8.49 2dyoB1 LYS 38 HA 0.00 -0.03 0.44 -0.75 4.32 3.98 2dyoB1 GLU 39 H 0.00 0.61 -0.12 -0.55 8.60 8.55 2dyoB1 GLU 39 HA -0.01 0.05 0.50 -0.75 4.29 4.08 2dyoB1 GLU 39 HB2 -0.01 0.06 0.09 -0.04 2.09 2.19 2dyoB1 GLU 39 HB3 -0.03 -0.05 0.07 -0.04 1.99 1.93 2dyoB1 GLU 39 HG2 -0.02 -0.04 0.02 -0.04 2.34 2.26 2dyoB1 GLU 39 HG3 -0.01 0.02 0.04 -0.04 2.34 2.35 2dyoB1 ALA 40 H 0.03 0.35 -0.44 -0.55 8.40 7.79 2dyoB1 ALA 40 HA 0.00 0.07 0.63 -0.75 4.34 4.29 2dyoB1 ALA 40 HB3 0.02 -0.02 0.12 -0.04 1.41 1.49 2dyoB1 HIS 41 H 0.12 0.33 -0.28 -0.55 8.41 8.04 2dyoB1 HIS 41 HA 0.01 -0.11 0.44 -0.75 4.63 4.22 2dyoB1 HIS 41 HB2 0.00 0.05 0.18 -0.04 3.26 3.45 2dyoB1 HIS 41 HB3 0.00 0.15 0.15 -0.04 3.20 3.47 2dyoB1 HIS 41 HD2 0.01 -0.02 0.06 -0.04 6.97 6.98 2dyoB1 HIS 41 HE1 0.02 -0.02 -0.02 -0.04 7.75 7.68 2dyoB1 LEU 42 H -0.28 0.08 0.23 -0.55 8.37 7.85 2dyoB1 LEU 42 HA -0.16 -0.06 0.38 -0.75 4.35 3.75 2dyoB1 LEU 42 HB2 -0.11 0.35 -0.03 -0.04 1.64 1.80 2dyoB1 LEU 42 HB3 -0.02 -0.07 0.23 -0.04 1.64 1.74 2dyoB1 LEU 42 HG -1.20 -0.04 -0.13 -0.04 1.64 0.23 2dyoB1 LEU 42 HD13 -0.02 0.01 -0.02 -0.04 0.93 0.86 2dyoB1 LEU 42 HD23 -0.16 -0.01 0.05 -0.04 0.89 0.73 2dyoB1 ASN 43 H -0.00 0.38 -0.07 -0.55 8.53 8.29 2dyoB1 ASN 43 HA 0.13 0.14 0.37 -0.75 4.76 4.64 2dyoB1 ASN 43 HB2 0.04 -0.02 0.10 -0.04 2.88 2.96 2dyoB1 ASN 43 HB3 0.02 0.24 0.14 -0.04 2.79 3.15 2dyoB1 ASN 43 HD21 0.02 -0.11 0.04 -0.04 7.03 6.94 2dyoB1 ASN 43 HD22 0.02 0.63 0.19 -0.04 7.74 8.54 2dyoB1 GLU 44 H 0.01 0.02 -0.36 -0.55 8.60 7.73 2dyoB1 GLU 44 HA 0.02 0.08 0.29 -0.75 4.29 3.93 2dyoB1 GLU 44 HB2 -0.02 0.02 -0.06 -0.04 2.09 1.99 2dyoB1 GLU 44 HB3 -0.01 0.02 0.06 -0.04 1.99 2.02 2dyoB1 GLU 44 HG2 -0.00 0.03 0.02 -0.04 2.34 2.34 2dyoB1 GLU 44 HG3 0.00 0.01 0.02 -0.04 2.34 2.33 2dyoB1 LEU 45 H 0.07 0.46 -0.49 -0.55 8.37 7.86 2dyoB1 LEU 45 HA -0.13 0.09 0.61 -0.75 4.35 4.16 2dyoB1 LEU 45 HB2 -0.07 0.18 0.07 -0.04 1.64 1.78 2dyoB1 LEU 45 HB3 -0.34 -0.04 0.15 -0.04 1.64 1.37 2dyoB1 LEU 45 HG -0.03 -0.06 0.02 -0.04 1.64 1.54 2dyoB1 LEU 45 HD13 -0.02 0.00 0.03 -0.04 0.93 0.91 2dyoB1 LEU 45 HD23 -0.07 -0.01 -0.06 -0.04 0.89 0.71 2dyoB1 PHE 46 H 0.16 0.61 -0.44 -0.55 8.34 8.11 2dyoB1 PHE 46 HA -0.01 0.09 0.86 -0.75 4.62 4.81 2dyoB1 PHE 46 HB2 -0.01 0.09 0.19 -0.04 3.15 3.38 2dyoB1 PHE 46 HB3 -0.01 -0.06 0.16 -0.04 3.06 3.12 2dyoB1 PHE 46 HD2 -0.02 0.02 -0.04 -0.04 7.28 7.20 2dyoB1 PHE 46 HE2 -0.01 -0.01 -0.02 -0.04 7.38 7.29 2dyoB1 PHE 46 HZ -0.01 -0.03 -0.02 -0.04 7.32 7.22 2dyoB1 GLN 47 H -0.02 0.22 -0.14 -0.55 8.47 7.98 2dyoB1 GLN 47 HA 0.05 0.24 0.93 -0.75 4.36 4.83 2dyoB1 GLN 47 HB2 -0.01 0.06 0.04 -0.04 2.15 2.21 2dyoB1 GLN 47 HB3 0.01 -0.07 0.17 -0.04 2.02 2.09 2dyoB1 GLN 47 HG2 0.03 0.07 -0.20 -0.04 2.40 2.25 2dyoB1 GLN 47 HG3 0.01 -0.01 0.02 -0.04 2.39 2.36 2dyoB1 GLN 47 HE21 0.04 -0.05 -0.08 -0.04 6.97 6.84 2dyoB1 GLN 47 HE22 0.07 0.42 -0.24 -0.04 7.69 7.90 2dyoB1 ASP 48 H 0.02 0.17 -0.11 -0.55 8.40 7.93 2dyoB1 ASP 48 HA 0.00 0.10 0.38 -0.75 4.63 4.35 2dyoB1 ASP 48 HB2 0.02 0.03 0.03 -0.04 2.71 2.75 2dyoB1 ASP 48 HB3 0.01 0.03 0.06 -0.04 2.70 2.76 2dyoB1 ASN 49 H 0.03 0.14 -0.48 -0.55 8.53 7.67 2dyoB1 ASN 49 HA 0.01 0.21 0.83 -0.75 4.76 5.05 2dyoB1 ASN 49 HB2 0.02 0.09 0.08 -0.04 2.88 3.02 2dyoB1 ASN 49 HB3 0.02 -0.00 -0.10 -0.04 2.79 2.67 2dyoB1 ASN 49 HD21 0.02 0.04 0.03 -0.04 7.03 7.08 2dyoB1 ASN 49 HD22 0.02 0.21 0.05 -0.04 7.74 7.97 2dyoB1 SER 50 H 0.02 0.53 -0.25 -0.55 8.46 8.20 2dyoB1 SER 50 HA 0.02 0.06 0.31 -0.75 4.49 4.13 2dyoB1 SER 50 HB2 0.01 -0.02 0.05 -0.04 3.95 3.95 2dyoB1 SER 50 HB3 0.01 0.04 0.17 -0.04 3.93 4.11 2dyoB1 GLY 51 H 0.01 0.07 -0.46 -0.55 8.43 7.50 2dyoB1 GLY 51 HA2 0.01 0.17 0.72 -0.51 4.01 4.39 2dyoB1 GLY 51 HA3 0.01 0.00 0.26 -0.51 4.01 3.77 2dyoB1 ALA 52 H 0.01 0.59 -0.30 -0.55 8.40 8.15 2dyoB1 ALA 52 HA 0.01 0.12 0.73 -0.75 4.34 4.44 2dyoB1 ALA 52 HB3 0.01 0.04 0.02 -0.04 1.41 1.44 2dyoB1 ILE 53 H 0.01 0.17 -0.05 -0.55 8.25 7.83 2dyoB1 ILE 53 HA 0.01 0.10 0.36 -0.75 4.18 3.90 2dyoB1 ILE 53 HB 0.01 -0.07 0.11 -0.04 1.89 1.89 2dyoB1 ILE 53 HG12 0.01 0.05 0.03 -0.04 1.49 1.53 2dyoB1 ILE 53 HG13 0.01 -0.01 0.03 -0.04 1.21 1.20 2dyoB1 ILE 53 HG23 0.00 0.01 -0.13 -0.04 0.93 0.77 2dyoB1 ILE 53 HD13 0.01 0.01 -0.02 -0.04 0.88 0.84 2dyoB1 GLY 54 H 0.00 0.06 -0.14 -0.55 8.43 7.81 2dyoB1 GLY 54 HA2 0.00 0.09 0.38 -0.51 4.01 3.96 2dyoB1 GLY 54 HA3 0.00 -0.03 0.25 -0.51 4.01 3.73 2dyoB1 GLY 55 H 0.01 0.40 -0.61 -0.55 8.43 7.68 2dyoB1 GLY 55 HA2 0.01 0.05 0.28 -0.51 4.01 3.83 2dyoB1 GLY 55 HA3 0.00 0.08 0.63 -0.51 4.01 4.21 2dyoB1 ASN 56 H 0.00 0.23 0.20 -0.55 8.53 8.42 2dyoB1 ASN 56 HA 0.00 0.14 0.69 -0.75 4.76 4.84 2dyoB1 ASN 56 HB2 0.00 0.00 -0.05 -0.04 2.88 2.79 2dyoB1 ASN 56 HB3 0.00 -0.02 0.06 -0.04 2.79 2.79 2dyoB1 ASN 56 HD21 0.00 -0.01 -0.08 -0.04 7.03 6.90 2dyoB1 ASN 56 HD22 0.00 -0.03 -0.01 -0.04 7.74 7.66 2dyoB1 ILE 57 H 0.00 0.14 0.04 -0.55 8.25 7.88 2dyoB1 ILE 57 HA 0.00 0.13 0.22 -0.75 4.18 3.78