============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 8 1.000 10.587 -47.549 57.858 -99.200 -91.000 HIS 10 0.900 6.851 -52.658 57.261 -99.200 -91.000 HIS 13 0.900 5.348 -57.860 57.721 -99.200 -91.000 PHE 16 1.000 1.519 -68.816 51.273 -99.200 -91.000 HIS 19 0.900 -1.304 -74.535 60.240 -99.200 -91.000 PHE 23 1.000 0.776 -64.603 48.783 -99.200 -91.000 TRP 30 1.040 -1.179 -55.825 44.938 -99.200 -91.000 TRP6 30 1.020 0.921 -56.456 45.757 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ov2K1 GLU 10 HA 0.00 -0.05 0.16 -0.75 4.29 3.65 2ov2K1 ILE 11 H 0.00 0.14 0.08 -0.55 8.25 7.93 2ov2K1 ILE 11 HA 0.00 0.16 0.96 -0.75 4.18 4.55 2ov2K1 ILE 11 HB 0.00 -0.05 0.12 -0.04 1.89 1.93 2ov2K1 ILE 11 HG12 0.00 0.08 -0.07 -0.04 1.49 1.46 2ov2K1 ILE 11 HG13 0.00 -0.05 -0.22 -0.04 1.21 0.90 2ov2K1 ILE 11 HG23 0.01 0.03 -0.11 -0.04 0.93 0.82 2ov2K1 ILE 11 HD13 0.00 -0.01 -0.02 -0.04 0.88 0.81 2ov2K1 SER 12 H 0.01 0.12 0.08 -0.55 8.46 8.12 2ov2K1 SER 12 HA 0.00 0.06 0.39 -0.75 4.49 4.19 2ov2K1 SER 12 HB2 0.01 -0.06 0.13 -0.04 3.95 3.99 2ov2K1 SER 12 HB3 0.00 -0.02 0.06 -0.04 3.93 3.94 2ov2K1 ALA 13 H 0.00 0.04 0.14 -0.55 8.40 8.04 2ov2K1 ALA 13 HA 0.01 0.10 0.63 -0.75 4.34 4.33 2ov2K1 ALA 13 HB3 0.00 0.00 0.11 -0.04 1.41 1.48 2ov2K1 PRO 14 HA 0.02 0.10 0.60 -0.51 4.44 4.65 2ov2K1 PRO 14 HB2 0.04 0.02 -0.02 -0.04 2.28 2.28 2ov2K1 PRO 14 HB3 0.03 0.04 0.10 -0.04 2.02 2.15 2ov2K1 PRO 14 HG2 0.01 -0.01 0.05 -0.04 2.03 2.04 2ov2K1 PRO 14 HG3 0.02 0.03 0.07 -0.04 2.03 2.10 2ov2K1 PRO 14 HD2 0.01 0.04 0.24 -0.04 3.68 3.92 2ov2K1 PRO 14 HD3 0.01 0.17 0.18 -0.04 3.65 3.97 2ov2K1 SER 15 H 0.03 0.26 0.18 -0.55 8.46 8.38 2ov2K1 SER 15 HA 0.04 0.11 0.52 -0.75 4.49 4.40 2ov2K1 SER 15 HB2 0.02 -0.07 0.11 -0.04 3.95 3.97 2ov2K1 SER 15 HB3 0.02 0.10 -0.09 -0.04 3.93 3.92 2ov2K1 ASN 16 H 0.05 0.14 0.11 -0.55 8.53 8.28 2ov2K1 ASN 16 HA 0.05 0.05 0.32 -0.75 4.76 4.43 2ov2K1 ASN 16 HB2 0.02 0.13 -0.24 -0.04 2.88 2.75 2ov2K1 ASN 16 HB3 0.02 0.02 0.13 -0.04 2.79 2.92 2ov2K1 ASN 16 HD21 0.02 0.01 0.01 -0.04 7.03 7.02 2ov2K1 ASN 16 HD22 0.02 0.04 0.04 -0.04 7.74 7.80 2ov2K1 PHE 17 H 0.20 -0.01 -0.17 -0.55 8.34 7.80 2ov2K1 PHE 17 HA -0.00 0.05 0.41 -0.75 4.62 4.32 2ov2K1 PHE 17 HB2 -0.01 0.02 0.01 -0.04 3.15 3.13 2ov2K1 PHE 17 HB3 -0.00 -0.04 0.06 -0.04 3.06 3.04 2ov2K1 PHE 17 HD2 -0.01 -0.00 -0.10 -0.04 7.28 7.13 2ov2K1 PHE 17 HE2 -0.03 -0.00 -0.08 -0.04 7.38 7.23 2ov2K1 PHE 17 HZ -0.14 -0.00 -0.08 -0.04 7.32 7.05 2ov2K1 GLU 18 H -0.40 0.23 0.22 -0.55 8.60 8.10 2ov2K1 GLU 18 HA -0.32 0.13 0.60 -0.75 4.29 3.94 2ov2K1 GLU 18 HB2 -0.16 -0.03 0.10 -0.04 2.09 1.96 2ov2K1 GLU 18 HB3 -0.15 -0.00 -0.08 -0.04 1.99 1.72 2ov2K1 HIS 19 H -0.26 0.21 0.01 -0.55 8.41 7.81 2ov2K1 HIS 19 HA -0.29 0.10 0.81 -0.75 4.63 4.50 2ov2K1 HIS 19 HB2 -0.10 -0.00 0.04 -0.04 3.26 3.16 2ov2K1 HIS 19 HB3 -0.08 0.02 0.14 -0.04 3.20 3.23 2ov2K1 HIS 19 HD2 -0.02 -0.14 -0.13 -0.04 6.97 6.64 2ov2K1 HIS 19 HE1 -0.05 -0.01 -0.01 -0.04 7.75 7.63 2ov2K1 ARG 20 H 0.02 0.18 0.07 -0.55 8.46 8.17 2ov2K1 ARG 20 HA -0.06 0.12 0.40 -0.75 4.34 4.04 2ov2K1 ARG 20 HB2 -0.04 -0.02 0.10 -0.04 1.90 1.90 2ov2K1 ARG 20 HB3 -0.06 -0.01 0.02 -0.04 1.80 1.71 2ov2K1 ARG 20 HG2 -0.10 -0.03 -0.18 -0.04 1.67 1.33 2ov2K1 ARG 20 HG3 -0.07 0.03 0.03 -0.04 1.67 1.63 2ov2K1 VAL 21 H 0.12 0.13 0.06 -0.55 8.24 8.00 2ov2K1 VAL 21 HA -0.06 0.20 0.87 -0.75 4.13 4.38 2ov2K1 VAL 21 HB -0.07 -0.04 0.06 -0.04 2.12 2.04 2ov2K1 VAL 21 HG13 -0.16 0.01 -0.13 -0.04 0.97 0.65 2ov2K1 VAL 21 HG23 -0.17 -0.02 -0.18 -0.04 0.95 0.54 2ov2K1 HIS 22 H -0.00 0.25 0.04 -0.55 8.41 8.16 2ov2K1 HIS 22 HA 0.11 0.13 0.82 -0.75 4.63 4.94 2ov2K1 HIS 22 HB2 -0.45 0.01 -0.11 -0.04 3.26 2.67 2ov2K1 HIS 22 HB3 -0.15 -0.02 0.10 -0.04 3.20 3.09 2ov2K1 HIS 22 HD2 -0.01 -0.04 -0.08 -0.04 6.97 6.79 2ov2K1 HIS 22 HE1 0.11 -0.01 -0.04 -0.04 7.75 7.76 2ov2K1 THR 23 H -0.06 0.13 0.07 -0.55 8.28 7.87 2ov2K1 THR 23 HA -0.06 0.31 0.74 -0.75 4.39 4.63 2ov2K1 THR 23 HB 0.05 -0.06 0.06 -0.04 4.32 4.34 2ov2K1 THR 23 HG23 0.16 0.01 -0.09 -0.04 1.22 1.26 2ov2K1 GLY 24 H 0.05 0.58 0.32 -0.55 8.43 8.83 2ov2K1 GLY 24 HA2 0.06 0.18 0.73 -0.51 4.01 4.47 2ov2K1 GLY 24 HA3 0.01 0.01 0.31 -0.51 4.01 3.84 2ov2K1 PHE 25 H 0.14 0.28 0.17 -0.55 8.34 8.38 2ov2K1 PHE 25 HA -0.10 0.18 0.87 -0.75 4.62 4.81 2ov2K1 PHE 25 HB2 -0.09 0.04 -0.21 -0.04 3.15 2.85 2ov2K1 PHE 25 HB3 -0.08 -0.01 -0.01 -0.04 3.06 2.92 2ov2K1 PHE 25 HD2 -0.84 -0.03 -0.25 -0.04 7.28 6.12 2ov2K1 PHE 25 HE2 -0.47 0.02 -0.21 -0.04 7.38 6.68 2ov2K1 PHE 25 HZ -0.20 0.08 -0.17 -0.04 7.32 7.00 2ov2K1 ASP 26 H -0.76 0.74 0.22 -0.55 8.40 8.05 2ov2K1 ASP 26 HA -0.12 0.13 0.87 -0.75 4.63 4.76 2ov2K1 ASP 26 HB2 -0.13 0.06 0.01 -0.04 2.71 2.62 2ov2K1 ASP 26 HB3 -0.29 0.08 0.20 -0.04 2.70 2.65 2ov2K1 GLN 27 H -0.06 0.24 0.16 -0.55 8.47 8.27 2ov2K1 GLN 27 HA -0.03 0.11 0.40 -0.75 4.36 4.09 2ov2K1 GLN 27 HB2 -0.14 -0.01 0.10 -0.04 2.15 2.07 2ov2K1 GLN 27 HB3 -0.07 0.07 0.04 -0.04 2.02 2.02 2ov2K1 GLN 27 HG2 0.07 0.01 0.05 -0.04 2.40 2.48 2ov2K1 GLN 27 HG3 0.01 0.04 0.03 -0.04 2.39 2.43 2ov2K1 GLN 27 HE21 0.10 0.02 -0.07 -0.04 6.97 6.98 2ov2K1 GLN 27 HE22 0.17 0.02 -0.05 -0.04 7.69 7.79 2ov2K1 HIS 28 H -0.02 0.03 -0.13 -0.55 8.41 7.75 2ov2K1 HIS 28 HA -0.04 0.13 0.40 -0.75 4.63 4.37 2ov2K1 HIS 28 HB2 -0.06 -0.07 0.05 -0.04 3.26 3.14 2ov2K1 HIS 28 HB3 -0.04 0.07 -0.04 -0.04 3.20 3.15 2ov2K1 HIS 28 HD2 -0.03 -0.04 0.04 -0.04 6.97 6.90 2ov2K1 HIS 28 HE1 -0.01 0.02 0.00 -0.04 7.75 7.72 2ov2K1 GLU 29 H -0.07 0.03 -0.24 -0.55 8.60 7.77 2ov2K1 GLU 29 HA -0.02 0.24 0.80 -0.75 4.29 4.55 2ov2K1 GLU 29 HB2 -0.10 -0.07 0.01 -0.04 2.09 1.89 2ov2K1 GLU 29 HB3 -0.07 0.05 0.00 -0.04 1.99 1.93 2ov2K1 GLN 30 H -0.19 0.13 -0.26 -0.55 8.47 7.60 2ov2K1 GLN 30 HA -0.30 -0.01 0.30 -0.75 4.36 3.60 2ov2K1 GLN 30 HB2 -0.01 0.16 0.07 -0.04 2.15 2.33 2ov2K1 GLN 30 HB3 0.09 -0.06 0.19 -0.04 2.02 2.20 2ov2K1 GLN 30 HG2 -0.01 0.13 -0.14 -0.04 2.40 2.33 2ov2K1 GLN 30 HG3 0.03 -0.03 -0.03 -0.04 2.39 2.32 2ov2K1 GLN 30 HE21 0.14 -0.11 0.05 -0.04 6.97 7.00 2ov2K1 GLN 30 HE22 0.01 0.49 0.18 -0.04 7.69 8.33 2ov2K1 LYS 31 H -0.76 0.26 0.08 -0.55 8.42 7.44 2ov2K1 LYS 31 HA -0.13 0.17 0.83 -0.75 4.32 4.43 2ov2K1 LYS 31 HB2 -0.17 -0.13 -0.07 -0.04 1.87 1.45 2ov2K1 LYS 31 HB3 -0.05 0.09 -0.02 -0.04 1.79 1.77 2ov2K1 PHE 32 H 0.18 0.15 0.14 -0.55 8.34 8.26 2ov2K1 PHE 32 HA 0.12 0.16 0.81 -0.75 4.62 4.95 2ov2K1 PHE 32 HB2 0.13 -0.04 0.09 -0.04 3.15 3.30 2ov2K1 PHE 32 HB3 0.14 0.05 0.04 -0.04 3.06 3.24 2ov2K1 PHE 32 HD2 0.21 0.10 0.04 -0.04 7.28 7.59 2ov2K1 PHE 32 HE2 0.08 0.01 -0.06 -0.04 7.38 7.37 2ov2K1 PHE 32 HZ -0.05 0.01 -0.05 -0.04 7.32 7.19 2ov2K1 THR 33 H 0.20 0.63 0.22 -0.55 8.28 8.78 2ov2K1 THR 33 HA 0.06 0.17 0.83 -0.75 4.39 4.70 2ov2K1 THR 33 HB 0.02 0.03 0.04 -0.04 4.32 4.36 2ov2K1 THR 33 HG23 -0.03 0.02 -0.22 -0.04 1.22 0.95 2ov2K1 GLY 34 H 0.02 0.17 0.13 -0.55 8.43 8.20 2ov2K1 GLY 34 HA2 -0.01 0.04 0.30 -0.51 4.01 3.83 2ov2K1 GLY 34 HA3 -0.01 0.26 0.40 -0.51 4.01 4.14 2ov2K1 LEU 35 H 0.04 0.00 -0.35 -0.55 8.37 7.52 2ov2K1 LEU 35 HA -0.03 0.11 0.38 -0.75 4.35 4.06 2ov2K1 LEU 35 HB2 0.07 -0.06 -0.07 -0.04 1.64 1.53 2ov2K1 LEU 35 HB3 0.08 0.13 -0.20 -0.04 1.64 1.61 2ov2K1 LEU 35 HG 0.18 -0.05 -0.16 -0.04 1.64 1.56 2ov2K1 LEU 35 HD13 0.16 -0.00 -0.14 -0.04 0.93 0.91 2ov2K1 LEU 35 HD23 0.06 0.01 -0.06 -0.04 0.89 0.86 2ov2K1 PRO 36 HA -0.29 0.09 0.57 -0.51 4.44 4.30 2ov2K1 PRO 36 HB2 -1.39 -0.08 0.03 -0.04 2.28 0.80 2ov2K1 PRO 36 HB3 -0.71 0.06 0.09 -0.04 2.02 1.42 2ov2K1 PRO 36 HG2 -2.40 0.06 0.06 -0.04 2.03 -0.29 2ov2K1 PRO 36 HG3 -0.73 0.08 0.07 -0.04 2.03 1.41 2ov2K1 PRO 36 HD2 -0.56 0.07 0.17 -0.04 3.68 3.32 2ov2K1 PRO 36 HD3 -0.39 0.22 0.16 -0.04 3.65 3.60 2ov2K1 ARG 37 H -0.13 0.20 0.17 -0.55 8.46 8.14 2ov2K1 ARG 37 HA -0.02 0.11 0.37 -0.75 4.34 4.04 2ov2K1 ARG 37 HB2 -0.05 0.05 0.15 -0.04 1.90 2.02 2ov2K1 ARG 37 HB3 -0.04 0.01 0.04 -0.04 1.80 1.77 2ov2K1 ARG 37 HG2 0.00 -0.03 0.02 -0.04 1.67 1.62 2ov2K1 ARG 37 HG3 -0.01 0.03 0.06 -0.04 1.67 1.71 2ov2K1 GLN 38 H -0.10 0.09 -0.23 -0.55 8.47 7.68 2ov2K1 GLN 38 HA 0.06 0.10 0.37 -0.75 4.36 4.14 2ov2K1 GLN 38 HB2 -0.03 -0.04 0.00 -0.04 2.15 2.05 2ov2K1 GLN 38 HB3 0.20 0.06 -0.03 -0.04 2.02 2.21 2ov2K1 TRP 39 H 0.13 0.45 -0.60 -0.55 7.97 7.40 2ov2K1 TRP 39 HA -0.02 0.19 0.64 -0.75 4.62 4.68 2ov2K1 TRP 39 HB2 -0.05 0.20 -0.02 -0.04 3.23 3.32 2ov2K1 TRP 39 HB3 -0.07 -0.02 -0.05 -0.04 3.23 3.05 2ov2K1 TRP 39 HD1 -0.03 -0.01 -0.46 -0.04 7.22 6.68 2ov2K1 TRP 39 HE1 -0.03 0.02 -0.07 -0.04 10.20 10.09 2ov2K1 TRP 39 HE3 -0.15 -0.01 -0.02 -0.04 7.59 7.37 2ov2K1 TRP 39 HZ2 -0.03 0.01 -0.02 -0.04 7.44 7.37 2ov2K1 TRP 39 HZ3 -0.12 0.01 -0.01 -0.04 7.13 6.96 2ov2K1 TRP 39 HH2 -0.04 0.02 -0.01 -0.04 7.19 7.11 2ov2K1 GLN 40 H 0.13 0.35 -0.10 -0.55 8.47 8.30 2ov2K1 GLN 40 HA 0.13 0.07 0.37 -0.75 4.36 4.17 2ov2K1 GLN 40 HB2 0.06 0.04 0.01 -0.04 2.15 2.22 2ov2K1 GLN 40 HB3 0.09 -0.01 0.06 -0.04 2.02 2.12 2ov2K1 GLN 40 HG2 0.05 0.03 0.03 -0.04 2.40 2.47 2ov2K1 GLN 40 HG3 0.05 0.15 0.12 -0.04 2.39 2.67 2ov2K1 GLN 40 HE21 0.02 -0.01 -0.01 -0.04 6.97 6.93 2ov2K1 GLN 40 HE22 0.04 -0.01 -0.07 -0.04 7.69 7.60 2ov2K1 SER 41 H 0.09 0.15 -0.36 -0.55 8.46 7.79 2ov2K1 SER 41 HA 0.04 0.00 0.50 -0.75 4.49 4.28 2ov2K1 SER 41 HB2 0.05 0.00 -0.09 -0.04 3.95 3.87 2ov2K1 SER 41 HB3 0.04 0.00 0.06 -0.04 3.93 3.98 2ov2K1 LEU 42 H 0.08 0.38 -0.54 -0.55 8.37 7.74 2ov2K1 LEU 42 HA 0.00 0.18 0.66 -0.75 4.35 4.43 2ov2K1 LEU 42 HB2 -0.06 0.06 0.07 -0.04 1.64 1.67 2ov2K1 LEU 42 HB3 -0.08 -0.03 0.11 -0.04 1.64 1.60 2ov2K1 LEU 42 HG 0.07 -0.02 -0.01 -0.04 1.64 1.63 2ov2K1 LEU 42 HD13 -0.01 -0.03 -0.00 -0.04 0.93 0.85 2ov2K1 LEU 42 HD23 0.00 0.01 -0.09 -0.04 0.89 0.77 2ov2K1 ILE 43 H 0.05 0.17 -0.23 -0.55 8.25 7.69 2ov2K1 ILE 43 HA 0.01 0.08 0.31 -0.75 4.18 3.82 2ov2K1 ILE 43 HB 0.09 0.11 0.08 -0.04 1.89 2.13 2ov2K1 ILE 43 HG12 0.10 0.06 0.00 -0.04 1.49 1.62 2ov2K1 ILE 43 HG13 0.20 -0.07 0.02 -0.04 1.21 1.32 2ov2K1 ILE 43 HG23 0.16 -0.01 0.05 -0.04 0.93 1.10 2ov2K1 ILE 43 HD13 -0.06 -0.01 -0.07 -0.04 0.88 0.70