============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TRP 4 1.040 -16.666 2.798 3.566 -99.200 -91.000 TRP6 4 1.020 -14.690 2.956 4.916 -99.200 -91.000 PHE 10 1.000 -6.567 2.820 -1.653 -99.200 -91.000 TRP 11 1.040 -6.566 1.881 4.702 -99.200 -91.000 TRP6 11 1.020 -5.839 1.425 6.940 -99.200 -91.000 HIS 14 0.900 -2.534 4.633 -0.757 -99.200 -91.000 TRP 16 1.040 3.729 -4.761 1.517 -99.200 -91.000 TRP6 16 1.020 4.624 -4.619 3.735 -99.200 -91.000 PHE 18 1.000 4.077 6.089 3.813 -99.200 -91.000 TYR 24 0.840 13.204 1.759 -5.887 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jxfA24 GLN 1 HA 0.08 -0.15 0.21 -0.75 4.36 3.75 2jxfA24 GLN 1 HB2 0.02 0.04 0.06 -0.04 2.15 2.22 2jxfA24 GLN 1 HB3 0.04 0.00 -0.06 -0.04 2.02 1.97 2jxfA24 GLN 1 HG2 0.02 0.02 0.02 -0.04 2.40 2.41 2jxfA24 GLN 1 HG3 0.02 -0.08 0.05 -0.04 2.39 2.33 2jxfA24 GLN 1 HE21 -0.02 0.00 0.01 -0.04 6.97 6.92 2jxfA24 GLN 1 HE22 -0.03 0.03 0.01 -0.04 7.69 7.66 2jxfA24 THR 2 H 0.16 -0.06 0.03 -0.55 8.28 7.85 2jxfA24 THR 2 HA 0.05 0.20 0.50 -0.75 4.39 4.39 2jxfA24 THR 2 HB 0.05 0.31 -0.05 -0.04 4.32 4.60 2jxfA24 THR 2 HG23 0.13 -0.00 -0.02 -0.04 1.22 1.29 2jxfA24 ASN 3 H 0.00 0.26 0.15 -0.55 8.53 8.40 2jxfA24 ASN 3 HA -0.02 0.12 0.49 -0.75 4.76 4.59 2jxfA24 ASN 3 HB2 -0.14 0.03 0.12 -0.04 2.88 2.85 2jxfA24 ASN 3 HB3 -0.08 0.07 0.13 -0.04 2.79 2.87 2jxfA24 ASN 3 HD21 -0.23 0.03 -0.01 -0.04 7.03 6.78 2jxfA24 ASN 3 HD22 -0.29 0.04 -0.03 -0.04 7.74 7.43 2jxfA24 TRP 4 H 0.17 0.05 -0.37 -0.55 7.97 7.27 2jxfA24 TRP 4 HA -0.03 0.09 0.38 -0.75 4.62 4.31 2jxfA24 TRP 4 HB2 -0.03 -0.12 0.09 -0.04 3.23 3.13 2jxfA24 TRP 4 HB3 -0.04 0.10 -0.05 -0.04 3.23 3.21 2jxfA24 TRP 4 HD1 -0.03 -0.01 0.01 -0.04 7.22 7.15 2jxfA24 TRP 4 HE1 -0.04 0.05 -0.00 -0.04 10.20 10.17 2jxfA24 TRP 4 HE3 -0.09 -0.06 0.04 -0.04 7.59 7.44 2jxfA24 TRP 4 HZ2 -0.06 0.03 -0.01 -0.04 7.44 7.37 2jxfA24 TRP 4 HZ3 -0.24 0.01 -0.02 -0.04 7.13 6.84 2jxfA24 TRP 4 HH2 -0.14 0.03 -0.01 -0.04 7.19 7.03 2jxfA24 GLN 5 H 0.19 0.21 -0.21 -0.55 8.47 8.11 2jxfA24 GLN 5 HA 0.12 0.07 0.39 -0.75 4.36 4.19 2jxfA24 GLN 5 HB2 0.08 0.14 0.16 -0.04 2.15 2.49 2jxfA24 GLN 5 HB3 0.07 0.04 -0.00 -0.04 2.02 2.09 2jxfA24 GLN 5 HG2 0.06 0.00 0.06 -0.04 2.40 2.48 2jxfA24 GLN 5 HG3 0.07 -0.03 0.05 -0.04 2.39 2.44 2jxfA24 GLN 5 HE21 0.04 0.02 -0.00 -0.04 6.97 6.98 2jxfA24 GLN 5 HE22 0.03 0.02 -0.00 -0.04 7.69 7.69 2jxfA24 LYS 6 H 0.07 0.15 -0.22 -0.55 8.42 7.86 2jxfA24 LYS 6 HA 0.09 0.06 0.49 -0.75 4.32 4.21 2jxfA24 LYS 6 HB2 0.03 -0.00 0.12 -0.04 1.87 1.97 2jxfA24 LYS 6 HB3 -0.00 0.09 0.08 -0.04 1.79 1.92 2jxfA24 LYS 6 HG2 0.08 -0.06 0.12 -0.04 1.46 1.57 2jxfA24 LYS 6 HG3 0.04 0.03 0.04 -0.04 1.46 1.52 2jxfA24 LYS 6 HD2 -0.01 0.02 -0.00 -0.04 1.69 1.65 2jxfA24 LYS 6 HD3 -0.03 0.01 -0.09 -0.04 1.68 1.53 2jxfA24 LYS 6 HE2 0.04 0.02 -0.02 -0.04 2.99 2.98 2jxfA24 LYS 6 HE3 0.13 -0.05 -0.01 -0.04 2.99 3.02 2jxfA24 LEU 7 H 0.04 0.48 -0.16 -0.55 8.37 8.18 2jxfA24 LEU 7 HA 0.12 0.01 0.41 -0.75 4.35 4.13 2jxfA24 LEU 7 HB2 -0.28 0.04 0.06 -0.04 1.64 1.41 2jxfA24 LEU 7 HB3 -0.01 0.13 0.18 -0.04 1.64 1.90 2jxfA24 LEU 7 HG -0.03 -0.02 0.06 -0.04 1.64 1.60 2jxfA24 LEU 7 HD13 -0.98 -0.01 -0.03 -0.04 0.93 -0.13 2jxfA24 LEU 7 HD23 -0.08 0.00 -0.14 -0.04 0.89 0.64 2jxfA24 GLU 8 H 0.18 0.49 -0.18 -0.55 8.60 8.54 2jxfA24 GLU 8 HA 0.19 0.03 0.45 -0.75 4.29 4.21 2jxfA24 GLU 8 HB2 0.14 0.18 0.20 -0.04 2.09 2.56 2jxfA24 GLU 8 HB3 0.11 0.00 0.02 -0.04 1.99 2.08 2jxfA24 GLU 8 HG2 0.15 -0.04 0.03 -0.04 2.34 2.44 2jxfA24 GLU 8 HG3 0.09 0.01 0.04 -0.04 2.34 2.44 2jxfA24 VAL 9 H 0.16 0.29 -0.15 -0.55 8.24 7.99 2jxfA24 VAL 9 HA 0.12 0.03 0.43 -0.75 4.13 3.95 2jxfA24 VAL 9 HB 0.14 0.11 0.19 -0.04 2.12 2.52 2jxfA24 VAL 9 HG13 0.09 -0.01 0.01 -0.04 0.97 1.01 2jxfA24 VAL 9 HG23 0.08 0.04 0.09 -0.04 0.95 1.13 2jxfA24 PHE 10 H 0.31 0.63 -0.16 -0.55 8.34 8.57 2jxfA24 PHE 10 HA 0.11 -0.01 0.41 -0.75 4.62 4.38 2jxfA24 PHE 10 HB2 0.05 -0.02 0.08 -0.04 3.15 3.22 2jxfA24 PHE 10 HB3 0.08 0.06 0.27 -0.04 3.06 3.44 2jxfA24 PHE 10 HD2 0.11 0.06 0.02 -0.04 7.28 7.43 2jxfA24 PHE 10 HE2 -0.02 0.01 -0.03 -0.04 7.38 7.29 2jxfA24 PHE 10 HZ -0.75 0.01 -0.03 -0.04 7.32 6.52 2jxfA24 TRP 11 H 0.44 0.75 -0.11 -0.55 7.97 8.51 2jxfA24 TRP 11 HA -0.23 -0.04 0.40 -0.75 4.62 4.00 2jxfA24 TRP 11 HB2 0.12 0.21 0.29 -0.04 3.23 3.80 2jxfA24 TRP 11 HB3 0.04 0.02 0.10 -0.04 3.23 3.35 2jxfA24 TRP 11 HD1 0.14 -0.00 0.03 -0.04 7.22 7.34 2jxfA24 TRP 11 HE1 0.06 -0.01 -0.00 -0.04 10.20 10.21 2jxfA24 TRP 11 HE3 0.04 0.02 -0.05 -0.04 7.59 7.57 2jxfA24 TRP 11 HZ2 0.04 0.00 -0.00 -0.04 7.44 7.44 2jxfA24 TRP 11 HZ3 0.04 0.01 -0.01 -0.04 7.13 7.12 2jxfA24 TRP 11 HH2 0.03 0.01 -0.01 -0.04 7.19 7.18 2jxfA24 ALA 12 H 0.20 0.49 -0.12 -0.55 8.40 8.43 2jxfA24 ALA 12 HA 0.01 0.02 0.48 -0.75 4.34 4.09 2jxfA24 ALA 12 HB3 0.04 0.03 0.12 -0.04 1.41 1.55 2jxfA24 LYS 13 H 0.02 0.41 -0.15 -0.55 8.42 8.14 2jxfA24 LYS 13 HA 0.09 0.02 0.45 -0.75 4.32 4.13 2jxfA24 LYS 13 HB2 0.06 0.06 0.16 -0.04 1.87 2.10 2jxfA24 LYS 13 HB3 0.00 0.08 0.19 -0.04 1.79 2.03 2jxfA24 LYS 13 HG2 0.05 -0.02 -0.09 -0.04 1.46 1.36 2jxfA24 LYS 13 HG3 0.08 -0.02 0.05 -0.04 1.46 1.53 2jxfA24 LYS 13 HD2 0.10 0.01 0.00 -0.04 1.69 1.77 2jxfA24 LYS 13 HD3 0.09 -0.01 -0.02 -0.04 1.68 1.70 2jxfA24 LYS 13 HE2 0.07 -0.00 -0.00 -0.04 2.99 3.01 2jxfA24 LYS 13 HE3 0.07 0.00 0.00 -0.04 2.99 3.03 2jxfA24 HIS 14 H -0.25 0.91 0.04 -0.55 8.41 8.56 2jxfA24 HIS 14 HA -0.20 0.01 0.43 -0.75 4.63 4.11 2jxfA24 HIS 14 HB2 -1.47 0.05 0.07 -0.04 3.26 1.87 2jxfA24 HIS 14 HB3 -0.76 0.05 0.11 -0.04 3.20 2.56 2jxfA24 HIS 14 HD2 -0.26 0.01 -0.12 -0.04 6.97 6.56 2jxfA24 HIS 14 HE1 0.13 -0.00 -0.01 -0.04 7.75 7.83 2jxfA24 MET 15 H -0.23 0.72 -0.07 -0.55 8.47 8.35 2jxfA24 MET 15 HA -0.21 0.00 0.47 -0.75 4.52 4.02 2jxfA24 MET 15 HB2 -0.39 0.35 0.25 -0.04 2.15 2.32 2jxfA24 MET 15 HB3 -0.06 -0.00 0.09 -0.04 2.03 2.02 2jxfA24 MET 15 HG2 -0.70 -0.02 0.06 -0.04 2.63 1.93 2jxfA24 MET 15 HG3 -0.45 -0.02 0.02 -0.04 2.56 2.08 2jxfA24 MET 15 HE3 -0.38 -0.00 0.02 -0.04 2.10 1.70 2jxfA24 TRP 16 H 0.18 0.71 -0.04 -0.55 7.97 8.28 2jxfA24 TRP 16 HA -0.04 -0.02 0.45 -0.75 4.62 4.26 2jxfA24 TRP 16 HB2 -0.05 0.19 0.21 -0.04 3.23 3.55 2jxfA24 TRP 16 HB3 -0.05 0.05 0.08 -0.04 3.23 3.27 2jxfA24 TRP 16 HD1 -0.01 0.01 -0.01 -0.04 7.22 7.16 2jxfA24 TRP 16 HE1 -0.01 0.01 -0.01 -0.04 10.20 10.16 2jxfA24 TRP 16 HE3 -0.03 -0.01 -0.03 -0.04 7.59 7.47 2jxfA24 TRP 16 HZ2 -0.00 0.01 -0.01 -0.04 7.44 7.40 2jxfA24 TRP 16 HZ3 -0.01 -0.00 -0.01 -0.04 7.13 7.07 2jxfA24 TRP 16 HH2 -0.00 0.00 -0.01 -0.04 7.19 7.14 2jxfA24 ASN 17 H 0.02 0.49 -0.40 -0.55 8.53 8.09 2jxfA24 ASN 17 HA -0.11 -0.01 0.44 -0.75 4.76 4.33 2jxfA24 ASN 17 HB2 -0.07 0.19 0.18 -0.04 2.88 3.14 2jxfA24 ASN 17 HB3 -0.24 0.15 0.22 -0.04 2.79 2.88 2jxfA24 ASN 17 HD21 -0.18 0.04 -0.17 -0.04 7.03 6.68 2jxfA24 ASN 17 HD22 -0.10 -0.03 -0.04 -0.04 7.74 7.53 2jxfA24 PHE 18 H -0.03 0.52 -0.19 -0.55 8.34 8.09 2jxfA24 PHE 18 HA -0.19 -0.01 0.43 -0.75 4.62 4.10 2jxfA24 PHE 18 HB2 -0.24 0.05 0.20 -0.04 3.15 3.12 2jxfA24 PHE 18 HB3 -0.16 0.20 0.22 -0.04 3.06 3.28 2jxfA24 PHE 18 HD2 -0.12 0.02 -0.04 -0.04 7.28 7.10 2jxfA24 PHE 18 HE2 -0.05 -0.01 -0.00 -0.04 7.38 7.27 2jxfA24 PHE 18 HZ -0.04 -0.01 0.00 -0.04 7.32 7.23 2jxfA24 ILE 19 H -0.07 0.43 -0.20 -0.55 8.25 7.86 2jxfA24 ILE 19 HA -0.23 -0.01 0.47 -0.75 4.18 3.66 2jxfA24 ILE 19 HB -0.62 0.15 0.27 -0.04 1.89 1.64 2jxfA24 ILE 19 HG12 0.09 0.09 0.05 -0.04 1.49 1.68 2jxfA24 ILE 19 HG13 0.16 -0.03 0.01 -0.04 1.21 1.30 2jxfA24 ILE 19 HG23 -1.07 -0.02 -0.04 -0.04 0.93 -0.24 2jxfA24 ILE 19 HD13 0.00 -0.02 0.02 -0.04 0.88 0.85 2jxfA24 SER 20 H -0.39 0.71 -0.04 -0.55 8.46 8.19 2jxfA24 SER 20 HA -0.31 0.03 0.44 -0.75 4.49 3.89 2jxfA24 SER 20 HB2 -0.16 -0.02 0.10 -0.04 3.95 3.82 2jxfA24 SER 20 HB3 -0.34 0.08 0.14 -0.04 3.93 3.78 2jxfA24 GLY 21 H -0.25 0.48 -0.26 -0.55 8.43 7.86 2jxfA24 GLY 21 HA2 -0.16 0.02 0.46 -0.51 4.01 3.81 2jxfA24 GLY 21 HA3 -0.24 0.05 0.32 -0.51 4.01 3.63 2jxfA24 ILE 22 H -0.32 0.45 -0.09 -0.55 8.25 7.74 2jxfA24 ILE 22 HA -0.17 0.00 0.45 -0.75 4.18 3.71 2jxfA24 ILE 22 HB -0.25 0.11 0.23 -0.04 1.89 1.94 2jxfA24 ILE 22 HG12 -0.30 -0.05 0.05 -0.04 1.49 1.15 2jxfA24 ILE 22 HG13 -0.59 0.07 0.12 -0.04 1.21 0.77 2jxfA24 ILE 22 HG23 -0.12 -0.02 -0.03 -0.04 0.93 0.72 2jxfA24 ILE 22 HD13 -0.34 -0.01 -0.03 -0.04 0.88 0.46 2jxfA24 GLN 23 H -0.20 0.74 -0.05 -0.55 8.47 8.42 2jxfA24 GLN 23 HA -0.11 -0.05 0.41 -0.75 4.36 3.85 2jxfA24 GLN 23 HB2 -0.24 0.05 0.12 -0.04 2.15 2.04 2jxfA24 GLN 23 HB3 -0.17 0.10 0.16 -0.04 2.02 2.08 2jxfA24 GLN 23 HG2 -0.12 0.18 -0.06 -0.04 2.40 2.36 2jxfA24 GLN 23 HG3 -0.11 -0.11 0.07 -0.04 2.39 2.20 2jxfA24 GLN 23 HE21 -0.10 0.07 -0.06 -0.04 6.97 6.83 2jxfA24 GLN 23 HE22 -0.09 -0.06 -0.04 -0.04 7.69 7.47 2jxfA24 TYR 24 H 0.00 0.49 -0.26 -0.55 8.29 7.97 2jxfA24 TYR 24 HA -0.09 0.09 0.12 -0.75 4.56 3.93 2jxfA24 TYR 24 HB2 -0.12 0.22 0.17 -0.04 3.06 3.29 2jxfA24 TYR 24 HB3 -0.11 0.07 0.17 -0.04 2.98 3.06 2jxfA24 TYR 24 HD2 -0.07 0.04 -0.20 -0.04 7.15 6.88 2jxfA24 TYR 24 HE2 -0.04 -0.03 -0.05 -0.04 6.85 6.69 2jxfA24 LEU 25 H 0.07 0.48 -0.14 -0.55 8.37 8.23 2jxfA24 LEU 25 HA 0.06 0.01 0.49 -0.75 4.35 4.15 2jxfA24 LEU 25 HB2 -0.02 0.16 0.19 -0.04 1.64 1.92 2jxfA24 LEU 25 HB3 -0.02 -0.02 -0.02 -0.04 1.64 1.54 2jxfA24 LEU 25 HG 0.07 -0.03 0.03 -0.04 1.64 1.67 2jxfA24 LEU 25 HD13 0.01 -0.01 0.01 -0.04 0.93 0.90 2jxfA24 LEU 25 HD23 -0.03 -0.02 0.00 -0.04 0.89 0.81 2jxfA24 ALA 26 H -0.05 0.62 -0.11 -0.55 8.40 8.31 2jxfA24 ALA 26 HA -0.05 -0.04 0.36 -0.75 4.34 3.86 2jxfA24 ALA 26 HB3 -0.06 0.05 0.10 -0.04 1.41 1.46 2jxfA24 GLY 27 H -0.08 0.15 -0.35 -0.55 8.43 7.60 2jxfA24 GLY 27 HA2 -0.06 0.12 0.46 -0.51 4.01 4.02 2jxfA24 GLY 27 HA3 -0.06 -0.03 0.34 -0.51 4.01 3.75 2jxfA24 LEU 28 H -0.11 0.32 -0.01 -0.55 8.37 8.02 2jxfA24 LEU 28 HA -0.35 0.16 0.38 -0.75 4.35 3.78 2jxfA24 LEU 28 HB2 -0.11 -0.05 -0.20 -0.04 1.64 1.24 2jxfA24 LEU 28 HB3 -0.13 0.08 0.16 -0.04 1.64 1.71 2jxfA24 LEU 28 HG -0.29 -0.03 0.14 -0.04 1.64 1.42 2jxfA24 LEU 28 HD13 -0.11 0.01 0.03 -0.04 0.93 0.81 2jxfA24 LEU 28 HD23 -0.09 -0.02 0.04 -0.04 0.89 0.79 2jxfA24 SER 29 H -0.17 0.13 -0.27 -0.55 8.46 7.60 2jxfA24 SER 29 HA -0.13 0.03 0.54 -0.75 4.49 4.17 2jxfA24 SER 29 HB2 -0.10 0.16 0.09 -0.04 3.95 4.05 2jxfA24 SER 29 HB3 -0.08 -0.07 0.00 -0.04 3.93 3.74 2jxfA24 THR 30 H -0.17 0.28 0.11 -0.55 8.28 7.95 2jxfA24 THR 30 HA -0.08 0.16 0.42 -0.75 4.39 4.14 2jxfA24 THR 30 HB -0.02 -0.03 0.04 -0.04 4.32 4.27 2jxfA24 THR 30 HG23 -0.51 0.04 -0.12 -0.04 1.22 0.59