============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 10 1.000 54.746 -27.590 -47.514 -99.200 -91.000 PHE 11 1.000 46.311 -31.736 -48.203 -99.200 -91.000 HIS 13 0.900 52.618 -23.528 -51.999 -99.200 -91.000 HIS 14 0.900 52.908 -31.205 -52.847 -99.200 -91.000 HIS 20 0.900 46.363 -21.180 -60.515 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h3gB1 LYS 13 HA 0.00 -0.02 0.14 -0.75 4.32 3.69 3h3gB1 SER 14 H 0.00 0.18 0.11 -0.55 8.46 8.21 3h3gB1 SER 14 HA 0.00 0.21 0.92 -0.75 4.49 4.87 3h3gB1 SER 14 HB2 0.00 0.15 0.04 -0.04 3.95 4.09 3h3gB1 SER 14 HB3 0.01 0.04 0.05 -0.04 3.93 3.98 3h3gB1 ILE 15 H 0.00 0.26 0.17 -0.55 8.25 8.13 3h3gB1 ILE 15 HA 0.00 0.13 0.40 -0.75 4.18 3.95 3h3gB1 ILE 15 HB -0.01 0.09 0.10 -0.04 1.89 2.03 3h3gB1 ILE 15 HG12 -0.01 -0.05 0.02 -0.04 1.49 1.41 3h3gB1 ILE 15 HG13 -0.01 0.02 0.08 -0.04 1.21 1.25 3h3gB1 ILE 15 HG23 -0.00 0.02 -0.01 -0.04 0.93 0.89 3h3gB1 ILE 15 HD13 -0.02 0.03 0.01 -0.04 0.88 0.85 3h3gB1 GLN 16 H 0.01 0.10 -0.08 -0.55 8.47 7.95 3h3gB1 GLN 16 HA 0.01 0.12 0.51 -0.75 4.36 4.25 3h3gB1 GLN 16 HB2 0.01 -0.00 0.07 -0.04 2.15 2.19 3h3gB1 GLN 16 HB3 0.01 0.07 0.04 -0.04 2.02 2.10 3h3gB1 GLN 16 HG2 0.00 -0.05 0.07 -0.04 2.40 2.37 3h3gB1 GLN 16 HG3 -0.00 0.08 0.03 -0.04 2.39 2.46 3h3gB1 GLN 16 HE21 -0.01 0.05 -0.02 -0.04 6.97 6.95 3h3gB1 GLN 16 HE22 -0.01 0.01 0.00 -0.04 7.69 7.66 3h3gB1 ASP 17 H 0.02 0.11 -0.23 -0.55 8.40 7.75 3h3gB1 ASP 17 HA 0.04 0.07 0.48 -0.75 4.63 4.47 3h3gB1 ASP 17 HB2 0.02 0.16 0.12 -0.04 2.71 2.97 3h3gB1 ASP 17 HB3 0.03 0.03 0.01 -0.04 2.70 2.73 3h3gB1 LEU 18 H 0.03 0.23 -0.26 -0.55 8.37 7.82 3h3gB1 LEU 18 HA 0.06 0.04 0.33 -0.75 4.35 4.03 3h3gB1 LEU 18 HB2 0.01 0.02 0.19 -0.04 1.64 1.83 3h3gB1 LEU 18 HB3 0.01 0.06 0.08 -0.04 1.64 1.74 3h3gB1 LEU 18 HG 0.01 0.00 0.02 -0.04 1.64 1.63 3h3gB1 LEU 18 HD13 -0.03 0.00 -0.01 -0.04 0.93 0.85 3h3gB1 LEU 18 HD23 0.01 -0.00 0.01 -0.04 0.89 0.88 3h3gB1 ARG 19 H 0.04 0.54 -0.01 -0.55 8.46 8.47 3h3gB1 ARG 19 HA 0.11 0.03 0.43 -0.75 4.34 4.16 3h3gB1 ARG 19 HB2 0.03 0.04 0.16 -0.04 1.90 2.09 3h3gB1 ARG 19 HB3 0.04 -0.01 0.04 -0.04 1.80 1.83 3h3gB1 ARG 19 HG2 0.00 -0.02 0.05 -0.04 1.67 1.66 3h3gB1 ARG 19 HG3 0.01 0.26 0.16 -0.04 1.67 2.05 3h3gB1 ARG 19 HD2 -0.01 -0.03 -0.03 -0.04 3.22 3.11 3h3gB1 ARG 19 HD3 -0.00 -0.04 -0.02 -0.04 3.22 3.12 3h3gB1 ARG 20 H 0.07 0.55 -0.09 -0.55 8.46 8.44 3h3gB1 ARG 20 HA 0.14 0.02 0.43 -0.75 4.34 4.18 3h3gB1 ARG 20 HB2 0.05 0.04 0.15 -0.04 1.90 2.10 3h3gB1 ARG 20 HB3 0.07 0.03 0.17 -0.04 1.80 2.03 3h3gB1 ARG 20 HG2 0.14 -0.02 -0.11 -0.04 1.67 1.64 3h3gB1 ARG 20 HG3 0.08 -0.01 0.04 -0.04 1.67 1.74 3h3gB1 ARG 20 HD2 0.06 -0.00 -0.02 -0.04 3.22 3.22 3h3gB1 ARG 20 HD3 0.04 -0.02 -0.02 -0.04 3.22 3.19 3h3gB1 ARG 21 H 0.12 0.71 -0.04 -0.55 8.46 8.70 3h3gB1 ARG 21 HA 0.10 0.00 0.46 -0.75 4.34 4.15 3h3gB1 ARG 21 HB2 0.09 0.12 0.14 -0.04 1.90 2.21 3h3gB1 ARG 21 HB3 0.07 -0.04 0.03 -0.04 1.80 1.82 3h3gB1 ARG 21 HG2 0.06 -0.05 0.03 -0.04 1.67 1.67 3h3gB1 ARG 21 HG3 0.06 0.08 0.11 -0.04 1.67 1.88 3h3gB1 ARG 21 HD2 0.03 0.01 -0.01 -0.04 3.22 3.21 3h3gB1 ARG 21 HD3 0.03 -0.01 0.01 -0.04 3.22 3.20 3h3gB1 PHE 22 H 0.27 0.65 -0.04 -0.55 8.34 8.66 3h3gB1 PHE 22 HA 0.12 0.01 0.56 -0.75 4.62 4.56 3h3gB1 PHE 22 HB2 0.06 0.06 0.16 -0.04 3.15 3.39 3h3gB1 PHE 22 HB3 0.09 0.05 0.15 -0.04 3.06 3.31 3h3gB1 PHE 22 HD2 0.07 0.01 -0.06 -0.04 7.28 7.26 3h3gB1 PHE 22 HE2 0.07 0.00 -0.02 -0.04 7.38 7.39 3h3gB1 PHE 22 HZ 0.10 0.01 -0.01 -0.04 7.32 7.38 3h3gB1 PHE 23 H 0.37 0.62 -0.06 -0.55 8.34 8.71 3h3gB1 PHE 23 HA 0.03 -0.00 0.51 -0.75 4.62 4.40 3h3gB1 PHE 23 HB2 0.07 -0.02 0.15 -0.04 3.15 3.31 3h3gB1 PHE 23 HB3 0.06 0.21 0.24 -0.04 3.06 3.53 3h3gB1 PHE 23 HD2 0.02 0.03 0.02 -0.04 7.28 7.31 3h3gB1 PHE 23 HE2 0.01 -0.01 -0.02 -0.04 7.38 7.33 3h3gB1 PHE 23 HZ 0.01 -0.00 -0.02 -0.04 7.32 7.27 3h3gB1 LEU 24 H 0.11 0.49 -0.12 -0.55 8.37 8.31 3h3gB1 LEU 24 HA -0.39 0.01 0.48 -0.75 4.35 3.69 3h3gB1 LEU 24 HB2 0.05 0.01 0.12 -0.04 1.64 1.78 3h3gB1 LEU 24 HB3 0.03 0.08 0.18 -0.04 1.64 1.90 3h3gB1 LEU 24 HG -0.04 -0.00 -0.19 -0.04 1.64 1.37 3h3gB1 LEU 24 HD13 -0.06 -0.02 0.05 -0.04 0.93 0.86 3h3gB1 LEU 24 HD23 0.02 -0.00 -0.01 -0.04 0.89 0.85 3h3gB1 HIS 25 H 0.02 0.66 -0.03 -0.55 8.41 8.52 3h3gB1 HIS 25 HA -0.12 -0.02 0.47 -0.75 4.63 4.21 3h3gB1 HIS 25 HB2 -0.08 0.01 0.15 -0.04 3.26 3.30 3h3gB1 HIS 25 HB3 -0.24 0.12 0.21 -0.04 3.20 3.24 3h3gB1 HIS 25 HD2 -0.08 -0.02 0.05 -0.04 6.97 6.88 3h3gB1 HIS 25 HE1 -0.04 -0.01 -0.03 -0.04 7.75 7.63 3h3gB1 HIS 26 H -0.21 0.56 -0.17 -0.55 8.41 8.04 3h3gB1 HIS 26 HA -0.41 0.01 0.45 -0.75 4.63 3.93 3h3gB1 HIS 26 HB2 -0.44 0.08 0.15 -0.04 3.26 3.01 3h3gB1 HIS 26 HB3 -0.26 0.11 0.15 -0.04 3.20 3.15 3h3gB1 HIS 26 HD2 -0.16 -0.01 0.02 -0.04 6.97 6.77 3h3gB1 HIS 26 HE1 -0.03 -0.01 -0.02 -0.04 7.75 7.65 3h3gB1 LEU 27 H -0.29 0.44 -0.10 -0.55 8.37 7.87 3h3gB1 LEU 27 HA -0.15 0.03 0.48 -0.75 4.35 3.96 3h3gB1 LEU 27 HB2 -0.53 0.07 0.16 -0.04 1.64 1.29 3h3gB1 LEU 27 HB3 -0.32 0.07 0.18 -0.04 1.64 1.53 3h3gB1 LEU 27 HG -0.13 -0.02 -0.09 -0.04 1.64 1.37 3h3gB1 LEU 27 HD13 -0.07 -0.01 0.03 -0.04 0.93 0.84 3h3gB1 LEU 27 HD23 -0.21 -0.01 -0.01 -0.04 0.89 0.62 3h3gB1 ILE 28 H -0.19 0.70 0.01 -0.55 8.25 8.22 3h3gB1 ILE 28 HA -0.08 -0.04 0.50 -0.75 4.18 3.80 3h3gB1 ILE 28 HB -0.12 0.14 0.21 -0.04 1.89 2.08 3h3gB1 ILE 28 HG12 -0.09 0.04 0.07 -0.04 1.49 1.47 3h3gB1 ILE 28 HG13 -0.06 -0.04 -0.00 -0.04 1.21 1.06 3h3gB1 ILE 28 HG23 -0.09 -0.01 -0.12 -0.04 0.93 0.66 3h3gB1 ILE 28 HD13 -0.05 -0.02 0.03 -0.04 0.88 0.80 3h3gB1 ALA 29 H -0.29 0.51 -0.20 -0.55 8.40 7.87 3h3gB1 ALA 29 HA -0.12 0.02 0.35 -0.75 4.34 3.83 3h3gB1 ALA 29 HB3 -0.39 0.02 0.12 -0.04 1.41 1.13 3h3gB1 GLU 30 H -0.20 0.28 -0.31 -0.55 8.60 7.83 3h3gB1 GLU 30 HA -0.11 0.04 0.47 -0.75 4.29 3.94 3h3gB1 GLU 30 HB2 -0.10 0.09 0.09 -0.04 2.09 2.13 3h3gB1 GLU 30 HB3 -0.08 -0.08 0.06 -0.04 1.99 1.85 3h3gB1 GLU 30 HG2 -0.16 -0.08 0.04 -0.04 2.34 2.10 3h3gB1 GLU 30 HG3 -0.28 0.14 0.12 -0.04 2.34 2.27 3h3gB1 ILE 31 H -0.06 0.27 -0.20 -0.55 8.25 7.71 3h3gB1 ILE 31 HA -0.04 0.08 0.38 -0.75 4.18 3.85 3h3gB1 ILE 31 HB -0.03 0.01 0.10 -0.04 1.89 1.93 3h3gB1 ILE 31 HG12 -0.06 0.30 0.09 -0.04 1.49 1.78 3h3gB1 ILE 31 HG13 -0.04 -0.08 -0.01 -0.04 1.21 1.03 3h3gB1 ILE 31 HG23 -0.01 -0.04 -0.08 -0.04 0.93 0.77 3h3gB1 ILE 31 HD13 -0.03 -0.01 -0.12 -0.04 0.88 0.68 3h3gB1 HIS 32 H 0.06 0.62 0.17 -0.55 8.41 8.71 3h3gB1 HIS 32 HA -0.04 -0.08 0.69 -0.75 4.63 4.45 3h3gB1 HIS 32 HB2 -0.04 -0.08 0.12 -0.04 3.26 3.22 3h3gB1 HIS 32 HB3 -0.06 0.21 0.16 -0.04 3.20 3.46 3h3gB1 HIS 32 HD2 -0.04 0.04 -0.10 -0.04 6.97 6.83 3h3gB1 HIS 32 HE1 -0.01 -0.05 -0.03 -0.04 7.75 7.62 3h3gB1 THR 33 H -0.26 -0.02 0.21 -0.55 8.28 7.66 3h3gB1 THR 33 HA -0.17 0.27 0.71 -0.75 4.39 4.45 3h3gB1 THR 33 HB -0.09 -0.07 0.05 -0.04 4.32 4.17 3h3gB1 THR 33 HG23 -0.07 0.03 -0.17 -0.04 1.22 0.97 3h3gB1 ALA 34 H -0.46 -0.07 0.01 -0.55 8.40 7.34 3h3gB1 ALA 34 HA -0.13 0.12 0.27 -0.75 4.34 3.85 3h3gB1 ALA 34 HB3 -0.14 0.01 0.06 -0.04 1.41 1.31