============================================================================= 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 19 0.900 12.763 36.411 56.849 -99.200 -91.000 PHE 24 1.000 18.050 29.893 63.986 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dymB1 SER 23 HA -0.00 -0.01 0.25 -0.75 4.49 3.98 2dymB1 MET 24 H -0.00 0.19 0.14 -0.55 8.47 8.25 2dymB1 MET 24 HA -0.00 0.13 0.47 -0.75 4.52 4.37 2dymB1 MET 24 HB2 -0.00 0.06 0.15 -0.04 2.15 2.32 2dymB1 MET 24 HB3 -0.00 -0.02 0.13 -0.04 2.03 2.09 2dymB1 MET 24 HG2 -0.00 0.05 0.01 -0.04 2.63 2.65 2dymB1 MET 24 HG3 -0.00 -0.02 -0.11 -0.04 2.56 2.38 2dymB1 MET 24 HE3 -0.00 0.01 0.02 -0.04 2.10 2.09 2dymB1 ASP 25 H -0.00 0.11 -0.11 -0.55 8.40 7.86 2dymB1 ASP 25 HA -0.00 0.09 0.45 -0.75 4.63 4.42 2dymB1 ASP 25 HB2 -0.00 0.00 0.05 -0.04 2.71 2.72 2dymB1 ASP 25 HB3 -0.00 0.06 -0.00 -0.04 2.70 2.71 2dymB1 ASP 26 H -0.00 0.15 -0.39 -0.55 8.40 7.61 2dymB1 ASP 26 HA -0.00 0.05 0.45 -0.75 4.63 4.37 2dymB1 ASP 26 HB2 -0.00 0.30 0.14 -0.04 2.71 3.10 2dymB1 ASP 26 HB3 -0.00 0.00 0.01 -0.04 2.70 2.67 2dymB1 LEU 27 H -0.00 0.41 -0.21 -0.55 8.37 8.03 2dymB1 LEU 27 HA -0.00 0.04 0.44 -0.75 4.35 4.07 2dymB1 LEU 27 HB2 -0.00 0.05 0.13 -0.04 1.64 1.79 2dymB1 LEU 27 HB3 -0.00 0.20 0.25 -0.04 1.64 2.05 2dymB1 LEU 27 HG -0.00 -0.02 -0.14 -0.04 1.64 1.43 2dymB1 LEU 27 HD13 -0.00 -0.01 0.04 -0.04 0.93 0.92 2dymB1 LEU 27 HD23 -0.00 -0.00 0.01 -0.04 0.89 0.86 2dymB1 LEU 28 H -0.00 0.49 -0.05 -0.55 8.37 8.26 2dymB1 LEU 28 HA -0.00 0.03 0.43 -0.75 4.35 4.05 2dymB1 LEU 28 HB2 -0.00 0.06 0.16 -0.04 1.64 1.82 2dymB1 LEU 28 HB3 -0.00 -0.02 0.03 -0.04 1.64 1.61 2dymB1 LEU 28 HG -0.00 0.22 0.07 -0.04 1.64 1.88 2dymB1 LEU 28 HD13 -0.00 -0.02 -0.03 -0.04 0.93 0.84 2dymB1 LEU 28 HD23 -0.00 -0.01 -0.00 -0.04 0.89 0.84 2dymB1 ILE 29 H -0.00 0.67 -0.10 -0.55 8.25 8.27 2dymB1 ILE 29 HA -0.00 -0.00 0.37 -0.75 4.18 3.79 2dymB1 ILE 29 HB -0.00 0.08 0.19 -0.04 1.89 2.11 2dymB1 ILE 29 HG12 -0.00 0.40 0.17 -0.04 1.49 2.02 2dymB1 ILE 29 HG13 -0.00 -0.07 -0.01 -0.04 1.21 1.08 2dymB1 ILE 29 HG23 -0.00 -0.01 -0.09 -0.04 0.93 0.78 2dymB1 ILE 29 HD13 -0.00 -0.02 0.01 -0.04 0.88 0.82 2dymB1 ARG 30 H -0.00 0.60 -0.20 -0.55 8.46 8.31 2dymB1 ARG 30 HA -0.00 -0.00 0.43 -0.75 4.34 4.01 2dymB1 ARG 30 HB2 -0.00 0.09 0.16 -0.04 1.90 2.10 2dymB1 ARG 30 HB3 -0.00 0.10 0.19 -0.04 1.80 2.05 2dymB1 ARG 30 HG2 -0.00 -0.01 -0.00 -0.04 1.67 1.61 2dymB1 ARG 30 HG3 -0.01 -0.04 -0.15 -0.04 1.67 1.43 2dymB1 ARG 30 HD2 -0.00 -0.03 0.08 -0.04 3.22 3.23 2dymB1 ARG 30 HD3 -0.00 0.01 0.02 -0.04 3.22 3.21 2dymB1 ARG 31 H -0.00 0.65 -0.04 -0.55 8.46 8.51 2dymB1 ARG 31 HA -0.01 0.01 0.46 -0.75 4.34 4.04 2dymB1 ARG 31 HB2 -0.00 0.07 0.18 -0.04 1.90 2.11 2dymB1 ARG 31 HB3 -0.01 -0.05 0.05 -0.04 1.80 1.75 2dymB1 ARG 31 HG2 -0.01 -0.05 0.05 -0.04 1.67 1.63 2dymB1 ARG 31 HG3 -0.00 0.13 0.11 -0.04 1.67 1.87 2dymB1 ARG 31 HD2 -0.00 -0.01 -0.06 -0.04 3.22 3.11 2dymB1 ARG 31 HD3 -0.00 -0.02 0.00 -0.04 3.22 3.15 2dymB1 LEU 32 H -0.00 0.68 -0.12 -0.55 8.37 8.38 2dymB1 LEU 32 HA -0.01 0.02 0.48 -0.75 4.35 4.09 2dymB1 LEU 32 HB2 -0.00 0.20 0.17 -0.04 1.64 1.97 2dymB1 LEU 32 HB3 -0.00 -0.03 -0.04 -0.04 1.64 1.53 2dymB1 LEU 32 HG -0.00 -0.02 0.02 -0.04 1.64 1.59 2dymB1 LEU 32 HD13 -0.00 -0.01 -0.00 -0.04 0.93 0.87 2dymB1 LEU 32 HD23 -0.00 0.01 -0.06 -0.04 0.89 0.80 2dymB1 THR 33 H -0.00 0.58 -0.09 -0.55 8.28 8.22 2dymB1 THR 33 HA -0.00 0.01 0.46 -0.75 4.39 4.11 2dymB1 THR 33 HB -0.00 0.13 0.19 -0.04 4.32 4.59 2dymB1 THR 33 HG23 -0.00 -0.02 -0.05 -0.04 1.22 1.10 2dymB1 ASP 34 H -0.01 0.55 -0.12 -0.55 8.40 8.27 2dymB1 ASP 34 HA -0.01 0.00 0.42 -0.75 4.63 4.29 2dymB1 ASP 34 HB2 -0.01 0.19 0.19 -0.04 2.71 3.04 2dymB1 ASP 34 HB3 -0.01 0.05 0.05 -0.04 2.70 2.76 2dymB1 ARG 35 H -0.01 0.51 -0.18 -0.55 8.46 8.23 2dymB1 ARG 35 HA -0.01 -0.01 0.41 -0.75 4.34 3.98 2dymB1 ARG 35 HB2 -0.01 0.04 0.16 -0.04 1.90 2.06 2dymB1 ARG 35 HB3 -0.01 0.13 0.25 -0.04 1.80 2.12 2dymB1 ARG 35 HG2 -0.01 -0.01 -0.23 -0.04 1.67 1.37 2dymB1 ARG 35 HG3 -0.01 -0.03 0.02 -0.04 1.67 1.61 2dymB1 ARG 35 HD2 -0.01 -0.03 -0.01 -0.04 3.22 3.13 2dymB1 ARG 35 HD3 -0.01 -0.01 0.02 -0.04 3.22 3.18 2dymB1 ASN 36 H -0.01 0.66 -0.09 -0.55 8.53 8.56 2dymB1 ASN 36 HA -0.01 -0.00 0.39 -0.75 4.76 4.38 2dymB1 ASN 36 HB2 -0.00 0.09 0.19 -0.04 2.88 3.12 2dymB1 ASN 36 HB3 -0.00 -0.05 0.03 -0.04 2.79 2.73 2dymB1 ASN 36 HD21 -0.00 -0.05 -0.01 -0.04 7.03 6.92 2dymB1 ASN 36 HD22 -0.00 -0.02 -0.00 -0.04 7.74 7.67 2dymB1 ASP 37 H -0.00 0.62 -0.19 -0.55 8.40 8.28 2dymB1 ASP 37 HA 0.02 -0.02 0.44 -0.75 4.63 4.31 2dymB1 ASP 37 HB2 -0.01 0.12 0.24 -0.04 2.71 3.01 2dymB1 ASP 37 HB3 -0.00 -0.07 0.02 -0.04 2.70 2.61 2dymB1 LYS 38 H -0.00 0.73 0.02 -0.55 8.42 8.61 2dymB1 LYS 38 HA 0.00 -0.03 0.43 -0.75 4.32 3.97 2dymB1 LYS 38 HB2 -0.01 0.09 0.17 -0.04 1.87 2.09 2dymB1 LYS 38 HB3 -0.01 -0.05 0.04 -0.04 1.79 1.73 2dymB1 LYS 38 HG2 -0.03 -0.08 0.05 -0.04 1.46 1.37 2dymB1 LYS 38 HG3 -0.02 0.26 0.09 -0.04 1.46 1.76 2dymB1 LYS 38 HD2 -0.02 -0.03 0.00 -0.04 1.69 1.61 2dymB1 LYS 38 HD3 -0.02 -0.05 -0.02 -0.04 1.68 1.55 2dymB1 LYS 38 HE2 -0.01 -0.00 -0.15 -0.04 2.99 2.78 2dymB1 LYS 38 HE3 -0.01 0.04 0.01 -0.04 2.99 2.98 2dymB1 GLU 39 H -0.00 0.62 -0.12 -0.55 8.60 8.54 2dymB1 GLU 39 HA -0.03 0.05 0.47 -0.75 4.29 4.03 2dymB1 GLU 39 HB2 -0.02 0.06 0.11 -0.04 2.09 2.19 2dymB1 GLU 39 HB3 -0.04 -0.06 0.06 -0.04 1.99 1.91 2dymB1 GLU 39 HG2 -0.03 -0.03 0.01 -0.04 2.34 2.25 2dymB1 GLU 39 HG3 -0.02 0.03 0.04 -0.04 2.34 2.35 2dymB1 ALA 40 H 0.01 0.39 -0.32 -0.55 8.40 7.93 2dymB1 ALA 40 HA -0.02 0.06 0.60 -0.75 4.34 4.23 2dymB1 ALA 40 HB3 0.01 -0.02 0.11 -0.04 1.41 1.47 2dymB1 HIS 41 H 0.11 0.37 -0.21 -0.55 8.41 8.14 2dymB1 HIS 41 HA 0.01 -0.12 0.38 -0.75 4.63 4.15 2dymB1 HIS 41 HB2 -0.00 0.08 0.18 -0.04 3.26 3.48 2dymB1 HIS 41 HB3 -0.00 0.12 0.13 -0.04 3.20 3.40 2dymB1 HIS 41 HD2 0.01 -0.01 0.07 -0.04 6.97 6.99 2dymB1 HIS 41 HE1 0.01 -0.02 -0.01 -0.04 7.75 7.69 2dymB1 LEU 42 H -0.40 0.07 0.23 -0.55 8.37 7.73 2dymB1 LEU 42 HA -0.18 -0.07 0.39 -0.75 4.35 3.74 2dymB1 LEU 42 HB2 -0.07 0.35 0.01 -0.04 1.64 1.90 2dymB1 LEU 42 HB3 -0.02 -0.07 0.22 -0.04 1.64 1.74 2dymB1 LEU 42 HG -0.88 -0.03 -0.19 -0.04 1.64 0.49 2dymB1 LEU 42 HD13 0.02 0.01 -0.02 -0.04 0.93 0.90 2dymB1 LEU 42 HD23 -0.20 -0.01 0.06 -0.04 0.89 0.69 2dymB1 ASN 43 H -0.02 0.40 -0.04 -0.55 8.53 8.32 2dymB1 ASN 43 HA 0.09 0.14 0.38 -0.75 4.76 4.61 2dymB1 ASN 43 HB2 0.03 -0.04 0.13 -0.04 2.88 2.96 2dymB1 ASN 43 HB3 -0.00 0.27 0.18 -0.04 2.79 3.19 2dymB1 ASN 43 HD21 0.02 -0.04 -0.09 -0.04 7.03 6.88 2dymB1 ASN 43 HD22 0.03 -0.00 -0.16 -0.04 7.74 7.57 2dymB1 GLU 44 H 0.01 0.03 -0.39 -0.55 8.60 7.71 2dymB1 GLU 44 HA 0.03 0.11 0.41 -0.75 4.29 4.08 2dymB1 GLU 44 HB2 -0.00 0.03 0.08 -0.04 2.09 2.15 2dymB1 GLU 44 HB3 0.00 -0.01 0.07 -0.04 1.99 2.01 2dymB1 GLU 44 HG2 -0.01 0.06 -0.15 -0.04 2.34 2.20 2dymB1 GLU 44 HG3 -0.01 0.02 -0.07 -0.04 2.34 2.23 2dymB1 LEU 45 H 0.10 0.47 -0.39 -0.55 8.37 8.00 2dymB1 LEU 45 HA -0.08 0.08 0.58 -0.75 4.35 4.18 2dymB1 LEU 45 HB2 0.07 0.17 0.05 -0.04 1.64 1.89 2dymB1 LEU 45 HB3 -0.21 -0.04 0.12 -0.04 1.64 1.46 2dymB1 LEU 45 HG 0.00 -0.08 0.03 -0.04 1.64 1.55 2dymB1 LEU 45 HD13 0.02 0.00 0.04 -0.04 0.93 0.95 2dymB1 LEU 45 HD23 -0.05 -0.00 -0.02 -0.04 0.89 0.77 2dymB1 PHE 46 H 0.21 0.43 -0.52 -0.55 8.34 7.91 2dymB1 PHE 46 HA -0.01 0.18 0.70 -0.75 4.62 4.74 2dymB1 PHE 46 HB2 -0.01 0.09 0.10 -0.04 3.15 3.28 2dymB1 PHE 46 HB3 -0.01 -0.04 0.06 -0.04 3.06 3.03 2dymB1 PHE 46 HD2 -0.01 0.01 -0.07 -0.04 7.28 7.16 2dymB1 PHE 46 HE2 -0.01 -0.02 -0.04 -0.04 7.38 7.27 2dymB1 PHE 46 HZ -0.00 -0.04 -0.03 -0.04 7.32 7.20