============================================================================= 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 -16.679 0.533 -6.000 -99.200 -91.000 TRP6 4 1.020 -14.925 1.290 -7.451 -99.200 -91.000 PHE 10 1.000 -4.622 -2.871 -4.849 -99.200 -91.000 TRP 11 1.040 -6.663 2.861 -2.154 -99.200 -91.000 TRP6 11 1.020 -6.794 4.846 -0.819 -99.200 -91.000 HIS 14 0.900 -1.292 0.317 -4.840 -99.200 -91.000 TRP 16 1.040 1.873 -1.201 6.093 -99.200 -91.000 TRP6 16 1.020 1.884 0.909 7.230 -99.200 -91.000 PHE 18 1.000 4.201 6.331 -1.825 -99.200 -91.000 TYR 24 0.840 15.518 -1.332 1.933 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jxfA23 GLN 1 HA 0.07 0.02 0.16 -0.75 4.36 3.86 2jxfA23 GLN 1 HB2 0.13 0.02 0.01 -0.04 2.15 2.27 2jxfA23 GLN 1 HB3 0.05 -0.02 0.04 -0.04 2.02 2.05 2jxfA23 GLN 1 HG2 0.04 0.03 0.04 -0.04 2.40 2.47 2jxfA23 GLN 1 HG3 0.05 0.00 0.05 -0.04 2.39 2.46 2jxfA23 GLN 1 HE21 0.04 0.01 0.01 -0.04 6.97 6.99 2jxfA23 GLN 1 HE22 0.03 0.03 0.01 -0.04 7.69 7.72 2jxfA23 THR 2 H -0.00 0.16 0.08 -0.55 8.28 7.97 2jxfA23 THR 2 HA -0.07 0.08 0.39 -0.75 4.39 4.03 2jxfA23 THR 2 HB -0.25 0.00 0.12 -0.04 4.32 4.16 2jxfA23 THR 2 HG23 -0.15 0.03 0.04 -0.04 1.22 1.09 2jxfA23 ASN 3 H -0.46 0.19 0.37 -0.55 8.53 8.09 2jxfA23 ASN 3 HA -0.17 0.15 0.75 -0.75 4.76 4.73 2jxfA23 ASN 3 HB2 -0.34 0.02 0.09 -0.04 2.88 2.60 2jxfA23 ASN 3 HB3 -0.36 0.02 0.08 -0.04 2.79 2.49 2jxfA23 ASN 3 HD21 -0.67 0.01 -0.04 -0.04 7.03 6.28 2jxfA23 ASN 3 HD22 -2.10 0.03 -0.01 -0.04 7.74 5.61 2jxfA23 TRP 4 H -0.47 0.36 0.22 -0.55 7.97 7.54 2jxfA23 TRP 4 HA -0.05 0.01 0.42 -0.75 4.62 4.26 2jxfA23 TRP 4 HB2 -0.04 0.33 0.21 -0.04 3.23 3.70 2jxfA23 TRP 4 HB3 -0.06 -0.02 0.05 -0.04 3.23 3.15 2jxfA23 TRP 4 HD1 -0.04 0.10 0.08 -0.04 7.22 7.32 2jxfA23 TRP 4 HE1 -0.03 0.00 0.03 -0.04 10.20 10.16 2jxfA23 TRP 4 HE3 -0.07 -0.04 0.00 -0.04 7.59 7.44 2jxfA23 TRP 4 HZ2 -0.03 0.02 0.01 -0.04 7.44 7.40 2jxfA23 TRP 4 HZ3 -0.05 0.01 -0.02 -0.04 7.13 7.03 2jxfA23 TRP 4 HH2 -0.04 0.02 -0.00 -0.04 7.19 7.13 2jxfA23 GLN 5 H 0.15 0.27 -0.40 -0.55 8.47 7.93 2jxfA23 GLN 5 HA 0.10 0.06 0.30 -0.75 4.36 4.07 2jxfA23 GLN 5 HB2 0.05 0.03 -0.07 -0.04 2.15 2.12 2jxfA23 GLN 5 HB3 0.06 0.05 0.00 -0.04 2.02 2.09 2jxfA23 GLN 5 HG2 0.02 -0.09 -0.65 -0.04 2.40 1.64 2jxfA23 GLN 5 HG3 0.02 0.02 -0.13 -0.04 2.39 2.26 2jxfA23 GLN 5 HE21 -0.01 0.03 0.01 -0.04 6.97 6.96 2jxfA23 GLN 5 HE22 -0.00 -0.04 0.03 -0.04 7.69 7.63 2jxfA23 LYS 6 H 0.04 0.17 -0.46 -0.55 8.42 7.61 2jxfA23 LYS 6 HA 0.08 0.04 0.43 -0.75 4.32 4.11 2jxfA23 LYS 6 HB2 -0.00 0.01 0.10 -0.04 1.87 1.93 2jxfA23 LYS 6 HB3 -0.02 0.15 0.14 -0.04 1.79 2.02 2jxfA23 LYS 6 HG2 0.05 -0.05 0.06 -0.04 1.46 1.49 2jxfA23 LYS 6 HG3 -0.00 0.01 0.03 -0.04 1.46 1.45 2jxfA23 LYS 6 HD2 -0.08 0.00 -0.02 -0.04 1.69 1.55 2jxfA23 LYS 6 HD3 -0.06 0.03 -0.26 -0.04 1.68 1.35 2jxfA23 LYS 6 HE2 -0.01 0.00 -0.02 -0.04 2.99 2.92 2jxfA23 LYS 6 HE3 -0.13 0.01 -0.03 -0.04 2.99 2.80 2jxfA23 LEU 7 H 0.11 0.56 -0.07 -0.55 8.37 8.43 2jxfA23 LEU 7 HA 0.24 0.00 0.44 -0.75 4.35 4.28 2jxfA23 LEU 7 HB2 0.15 0.03 0.09 -0.04 1.64 1.87 2jxfA23 LEU 7 HB3 0.32 0.08 0.21 -0.04 1.64 2.21 2jxfA23 LEU 7 HG 0.38 -0.06 0.06 -0.04 1.64 1.98 2jxfA23 LEU 7 HD13 0.25 -0.00 -0.01 -0.04 0.93 1.12 2jxfA23 LEU 7 HD23 0.08 0.00 -0.11 -0.04 0.89 0.82 2jxfA23 GLU 8 H 0.17 0.83 -0.07 -0.55 8.60 8.98 2jxfA23 GLU 8 HA 0.12 0.01 0.43 -0.75 4.29 4.10 2jxfA23 GLU 8 HB2 0.10 0.13 0.15 -0.04 2.09 2.43 2jxfA23 GLU 8 HB3 0.07 -0.03 0.01 -0.04 1.99 1.99 2jxfA23 GLU 8 HG2 -0.09 -0.03 0.01 -0.04 2.34 2.19 2jxfA23 GLU 8 HG3 0.03 0.02 0.00 -0.04 2.34 2.35 2jxfA23 VAL 9 H 0.15 0.45 -0.11 -0.55 8.24 8.19 2jxfA23 VAL 9 HA 0.11 0.02 0.42 -0.75 4.13 3.93 2jxfA23 VAL 9 HB 0.13 0.12 0.19 -0.04 2.12 2.52 2jxfA23 VAL 9 HG13 0.09 -0.02 -0.01 -0.04 0.97 0.99 2jxfA23 VAL 9 HG23 0.07 0.02 0.06 -0.04 0.95 1.06 2jxfA23 PHE 10 H 0.32 0.49 -0.24 -0.55 8.34 8.36 2jxfA23 PHE 10 HA 0.12 -0.01 0.40 -0.75 4.62 4.38 2jxfA23 PHE 10 HB2 0.09 0.01 0.12 -0.04 3.15 3.34 2jxfA23 PHE 10 HB3 0.15 0.08 0.29 -0.04 3.06 3.53 2jxfA23 PHE 10 HD2 0.15 0.06 0.01 -0.04 7.28 7.46 2jxfA23 PHE 10 HE2 -0.07 0.00 -0.03 -0.04 7.38 7.24 2jxfA23 PHE 10 HZ -0.38 0.01 -0.02 -0.04 7.32 6.89 2jxfA23 TRP 11 H 0.48 0.71 -0.16 -0.55 7.97 8.45 2jxfA23 TRP 11 HA -0.11 -0.05 0.39 -0.75 4.62 4.10 2jxfA23 TRP 11 HB2 0.12 0.23 0.30 -0.04 3.23 3.84 2jxfA23 TRP 11 HB3 0.04 0.02 0.09 -0.04 3.23 3.33 2jxfA23 TRP 11 HD1 0.19 0.01 0.03 -0.04 7.22 7.40 2jxfA23 TRP 11 HE1 0.09 -0.01 -0.00 -0.04 10.20 10.24 2jxfA23 TRP 11 HE3 0.01 0.03 -0.05 -0.04 7.59 7.54 2jxfA23 TRP 11 HZ2 0.01 -0.00 -0.01 -0.04 7.44 7.40 2jxfA23 TRP 11 HZ3 -0.00 0.00 -0.02 -0.04 7.13 7.07 2jxfA23 TRP 11 HH2 -0.01 0.00 -0.01 -0.04 7.19 7.13 2jxfA23 ALA 12 H 0.20 0.49 -0.17 -0.55 8.40 8.37 2jxfA23 ALA 12 HA 0.01 0.01 0.43 -0.75 4.34 4.03 2jxfA23 ALA 12 HB3 0.00 0.03 0.12 -0.04 1.41 1.53 2jxfA23 LYS 13 H 0.00 0.40 -0.14 -0.55 8.42 8.12 2jxfA23 LYS 13 HA 0.10 0.01 0.45 -0.75 4.32 4.12 2jxfA23 LYS 13 HB2 -0.00 0.16 0.23 -0.04 1.87 2.22 2jxfA23 LYS 13 HB3 0.02 -0.03 0.02 -0.04 1.79 1.76 2jxfA23 LYS 13 HG2 0.08 -0.03 0.05 -0.04 1.46 1.51 2jxfA23 LYS 13 HG3 0.04 0.04 0.06 -0.04 1.46 1.56 2jxfA23 LYS 13 HD2 0.09 0.01 0.01 -0.04 1.69 1.76 2jxfA23 LYS 13 HD3 0.08 -0.02 0.01 -0.04 1.68 1.71 2jxfA23 LYS 13 HE2 0.07 -0.01 -0.00 -0.04 2.99 3.00 2jxfA23 LYS 13 HE3 0.06 -0.01 0.00 -0.04 2.99 3.00 2jxfA23 HIS 14 H -0.26 0.80 -0.01 -0.55 8.41 8.39 2jxfA23 HIS 14 HA -0.24 -0.01 0.40 -0.75 4.63 4.03 2jxfA23 HIS 14 HB2 -1.39 0.08 0.04 -0.04 3.26 1.95 2jxfA23 HIS 14 HB3 -0.58 0.08 0.18 -0.04 3.20 2.83 2jxfA23 HIS 14 HD2 -0.24 0.00 -0.06 -0.04 6.97 6.63 2jxfA23 HIS 14 HE1 0.15 -0.00 -0.00 -0.04 7.75 7.85 2jxfA23 MET 15 H -0.23 0.85 -0.03 -0.55 8.47 8.51 2jxfA23 MET 15 HA -0.27 -0.01 0.46 -0.75 4.52 3.95 2jxfA23 MET 15 HB2 -0.46 0.21 0.19 -0.04 2.15 2.05 2jxfA23 MET 15 HB3 -0.06 0.04 0.11 -0.04 2.03 2.08 2jxfA23 MET 15 HG2 -0.30 -0.01 0.01 -0.04 2.63 2.29 2jxfA23 MET 15 HG3 -0.18 -0.05 0.05 -0.04 2.56 2.34 2jxfA23 MET 15 HE3 -0.40 -0.01 0.01 -0.04 2.10 1.66 2jxfA23 TRP 16 H 0.18 0.73 -0.07 -0.55 7.97 8.26 2jxfA23 TRP 16 HA -0.04 -0.03 0.44 -0.75 4.62 4.24 2jxfA23 TRP 16 HB2 -0.05 0.26 0.21 -0.04 3.23 3.60 2jxfA23 TRP 16 HB3 -0.05 0.04 0.08 -0.04 3.23 3.26 2jxfA23 TRP 16 HD1 -0.01 0.01 -0.02 -0.04 7.22 7.16 2jxfA23 TRP 16 HE1 -0.00 0.00 -0.01 -0.04 10.20 10.15 2jxfA23 TRP 16 HE3 -0.04 -0.01 -0.04 -0.04 7.59 7.46 2jxfA23 TRP 16 HZ2 -0.00 0.01 -0.01 -0.04 7.44 7.40 2jxfA23 TRP 16 HZ3 -0.01 -0.00 -0.01 -0.04 7.13 7.07 2jxfA23 TRP 16 HH2 -0.00 0.01 -0.01 -0.04 7.19 7.14 2jxfA23 ASN 17 H 0.03 0.56 -0.36 -0.55 8.53 8.21 2jxfA23 ASN 17 HA -0.08 -0.01 0.45 -0.75 4.76 4.36 2jxfA23 ASN 17 HB2 -0.04 0.12 0.17 -0.04 2.88 3.09 2jxfA23 ASN 17 HB3 -0.15 0.16 0.18 -0.04 2.79 2.94 2jxfA23 ASN 17 HD21 -0.10 0.02 -0.19 -0.04 7.03 6.72 2jxfA23 ASN 17 HD22 -0.06 -0.03 -0.03 -0.04 7.74 7.58 2jxfA23 PHE 18 H -0.01 0.46 -0.16 -0.55 8.34 8.07 2jxfA23 PHE 18 HA -0.16 0.00 0.43 -0.75 4.62 4.13 2jxfA23 PHE 18 HB2 -0.24 0.04 0.20 -0.04 3.15 3.11 2jxfA23 PHE 18 HB3 -0.16 0.19 0.21 -0.04 3.06 3.26 2jxfA23 PHE 18 HD2 -0.13 0.01 -0.06 -0.04 7.28 7.06 2jxfA23 PHE 18 HE2 -0.06 -0.01 -0.00 -0.04 7.38 7.27 2jxfA23 PHE 18 HZ -0.05 -0.01 0.00 -0.04 7.32 7.23 2jxfA23 ILE 19 H -0.03 0.46 -0.20 -0.55 8.25 7.93 2jxfA23 ILE 19 HA -0.16 -0.01 0.46 -0.75 4.18 3.72 2jxfA23 ILE 19 HB -0.57 0.14 0.25 -0.04 1.89 1.67 2jxfA23 ILE 19 HG12 0.10 0.10 0.04 -0.04 1.49 1.69 2jxfA23 ILE 19 HG13 0.20 -0.03 -0.01 -0.04 1.21 1.33 2jxfA23 ILE 19 HG23 -1.07 -0.02 -0.03 -0.04 0.93 -0.23 2jxfA23 ILE 19 HD13 0.02 -0.01 0.00 -0.04 0.88 0.85 2jxfA23 SER 20 H -0.34 0.65 -0.13 -0.55 8.46 8.10 2jxfA23 SER 20 HA -0.31 -0.02 0.39 -0.75 4.49 3.80 2jxfA23 SER 20 HB2 -0.26 0.13 0.19 -0.04 3.95 3.97 2jxfA23 SER 20 HB3 -0.17 0.08 0.12 -0.04 3.93 3.92 2jxfA23 GLY 21 H -0.23 0.47 -0.24 -0.55 8.43 7.88 2jxfA23 GLY 21 HA2 -0.16 0.03 0.46 -0.51 4.01 3.84 2jxfA23 GLY 21 HA3 -0.24 0.05 0.32 -0.51 4.01 3.64 2jxfA23 ILE 22 H -0.26 0.40 -0.14 -0.55 8.25 7.69 2jxfA23 ILE 22 HA -0.13 0.02 0.47 -0.75 4.18 3.78 2jxfA23 ILE 22 HB -0.18 0.11 0.26 -0.04 1.89 2.04 2jxfA23 ILE 22 HG12 -0.45 0.16 0.13 -0.04 1.49 1.29 2jxfA23 ILE 22 HG13 -0.16 -0.04 0.03 -0.04 1.21 1.00 2jxfA23 ILE 22 HG23 -0.08 -0.02 -0.04 -0.04 0.93 0.75 2jxfA23 ILE 22 HD13 -0.17 -0.02 0.02 -0.04 0.88 0.67 2jxfA23 GLN 23 H -0.18 0.92 0.03 -0.55 8.47 8.69 2jxfA23 GLN 23 HA -0.10 -0.03 0.39 -0.75 4.36 3.86 2jxfA23 GLN 23 HB2 -0.15 -0.06 0.07 -0.04 2.15 1.97 2jxfA23 GLN 23 HB3 -0.26 0.12 0.10 -0.04 2.02 1.94 2jxfA23 GLN 23 HG2 -0.25 -0.09 0.03 -0.04 2.40 2.05 2jxfA23 GLN 23 HG3 -0.10 0.27 0.06 -0.04 2.39 2.59 2jxfA23 GLN 23 HE21 -0.13 -0.02 -0.03 -0.04 6.97 6.74 2jxfA23 GLN 23 HE22 -0.05 -0.02 -0.04 -0.04 7.69 7.53 2jxfA23 TYR 24 H 0.02 0.37 -0.52 -0.55 8.29 7.61 2jxfA23 TYR 24 HA -0.08 0.01 0.40 -0.75 4.56 4.13 2jxfA23 TYR 24 HB2 -0.11 0.12 0.18 -0.04 3.06 3.21 2jxfA23 TYR 24 HB3 -0.10 0.14 0.18 -0.04 2.98 3.16 2jxfA23 TYR 24 HD2 -0.07 0.01 -0.06 -0.04 7.15 6.99 2jxfA23 TYR 24 HE2 -0.04 -0.02 -0.01 -0.04 6.85 6.73 2jxfA23 LEU 25 H 0.05 0.33 -0.11 -0.55 8.37 8.09 2jxfA23 LEU 25 HA -0.05 0.34 0.48 -0.75 4.35 4.36 2jxfA23 LEU 25 HB2 -0.02 0.07 0.20 -0.04 1.64 1.85 2jxfA23 LEU 25 HB3 -0.03 -0.07 -0.08 -0.04 1.64 1.42 2jxfA23 LEU 25 HG 0.05 0.13 0.05 -0.04 1.64 1.84 2jxfA23 LEU 25 HD13 0.07 -0.02 0.03 -0.04 0.93 0.97 2jxfA23 LEU 25 HD23 -0.01 -0.04 -0.02 -0.04 0.89 0.78 2jxfA23 ALA 26 H -0.06 0.71 0.03 -0.55 8.40 8.54 2jxfA23 ALA 26 HA -0.05 -0.02 0.37 -0.75 4.34 3.88 2jxfA23 ALA 26 HB3 -0.06 -0.02 0.05 -0.04 1.41 1.34 2jxfA23 GLY 27 H -0.10 0.55 -0.31 -0.55 8.43 8.02 2jxfA23 GLY 27 HA2 -0.07 0.04 0.66 -0.51 4.01 4.13 2jxfA23 GLY 27 HA3 -0.10 0.01 0.30 -0.51 4.01 3.72 2jxfA23 LEU 28 H -0.18 0.41 -0.15 -0.55 8.37 7.90 2jxfA23 LEU 28 HA -0.14 0.09 0.84 -0.75 4.35 4.38 2jxfA23 LEU 28 HB2 -0.47 0.11 0.15 -0.04 1.64 1.38 2jxfA23 LEU 28 HB3 -0.37 -0.03 0.17 -0.04 1.64 1.37 2jxfA23 LEU 28 HG -0.16 -0.02 0.12 -0.04 1.64 1.53 2jxfA23 LEU 28 HD13 -0.20 0.00 -0.08 -0.04 0.93 0.61 2jxfA23 LEU 28 HD23 -0.30 -0.03 0.04 -0.04 0.89 0.56 2jxfA23 SER 29 H -0.09 0.17 -0.25 -0.55 8.46 7.74 2jxfA23 SER 29 HA -0.05 0.01 0.30 -0.75 4.49 4.00 2jxfA23 SER 29 HB2 -0.06 -0.03 -0.45 -0.04 3.95 3.37 2jxfA23 SER 29 HB3 -0.04 0.07 0.12 -0.04 3.93 4.04 2jxfA23 THR 30 H -0.03 0.09 0.08 -0.55 8.28 7.87 2jxfA23 THR 30 HA -0.01 0.21 0.61 -0.75 4.39 4.45 2jxfA23 THR 30 HB -0.01 -0.01 0.10 -0.04 4.32 4.35 2jxfA23 THR 30 HG23 -0.01 0.00 0.04 -0.04 1.22 1.21