============================================================================= 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 16.536 -2.763 -6.232 -99.200 -91.000 TRP6 4 1.020 14.484 -3.471 -7.249 -99.200 -91.000 PHE 10 1.000 5.738 2.885 -4.253 -99.200 -91.000 TRP 11 1.040 5.507 -3.569 -3.771 -99.200 -91.000 TRP6 11 1.020 4.903 -5.828 -3.250 -99.200 -91.000 HIS 14 0.900 1.239 0.621 -4.933 -99.200 -91.000 TRP 16 1.040 -1.950 1.311 5.341 -99.200 -91.000 TRP6 16 1.020 -2.516 3.502 4.560 -99.200 -91.000 PHE 18 1.000 -4.662 -4.463 -3.205 -99.200 -91.000 TYR 24 0.840 -13.866 4.732 1.694 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jxfA3 GLN 1 HA 0.09 -0.17 0.22 -0.75 4.36 3.75 2jxfA3 GLN 1 HB2 0.05 -0.06 0.05 -0.04 2.15 2.15 2jxfA3 GLN 1 HB3 0.04 0.02 0.07 -0.04 2.02 2.11 2jxfA3 GLN 1 HG2 0.02 0.02 0.02 -0.04 2.40 2.43 2jxfA3 GLN 1 HG3 0.03 0.01 -0.01 -0.04 2.39 2.37 2jxfA3 GLN 1 HE21 0.02 0.02 -0.01 -0.04 6.97 6.95 2jxfA3 GLN 1 HE22 0.02 0.01 -0.02 -0.04 7.69 7.66 2jxfA3 THR 2 H 0.09 -0.04 0.07 -0.55 8.28 7.85 2jxfA3 THR 2 HA 0.01 0.19 0.41 -0.75 4.39 4.24 2jxfA3 THR 2 HB 0.04 0.38 0.02 -0.04 4.32 4.72 2jxfA3 THR 2 HG23 0.11 -0.02 -0.04 -0.04 1.22 1.23 2jxfA3 ASN 3 H -0.12 0.25 0.16 -0.55 8.53 8.27 2jxfA3 ASN 3 HA -0.09 0.14 0.53 -0.75 4.76 4.58 2jxfA3 ASN 3 HB2 -0.26 0.05 0.11 -0.04 2.88 2.75 2jxfA3 ASN 3 HB3 -0.20 0.07 0.13 -0.04 2.79 2.75 2jxfA3 ASN 3 HD21 -0.52 0.03 -0.04 -0.04 7.03 6.46 2jxfA3 ASN 3 HD22 -0.96 0.04 -0.04 -0.04 7.74 6.74 2jxfA3 TRP 4 H -0.04 0.09 -0.18 -0.55 7.97 7.30 2jxfA3 TRP 4 HA -0.02 0.12 0.43 -0.75 4.62 4.40 2jxfA3 TRP 4 HB2 -0.02 -0.06 0.10 -0.04 3.23 3.21 2jxfA3 TRP 4 HB3 -0.03 0.09 -0.01 -0.04 3.23 3.24 2jxfA3 TRP 4 HD1 -0.02 0.03 0.01 -0.04 7.22 7.19 2jxfA3 TRP 4 HE1 -0.03 0.05 0.00 -0.04 10.20 10.18 2jxfA3 TRP 4 HE3 -0.07 -0.05 0.03 -0.04 7.59 7.46 2jxfA3 TRP 4 HZ2 -0.04 0.03 -0.01 -0.04 7.44 7.38 2jxfA3 TRP 4 HZ3 -0.12 0.02 -0.02 -0.04 7.13 6.97 2jxfA3 TRP 4 HH2 -0.07 0.03 -0.01 -0.04 7.19 7.11 2jxfA3 GLN 5 H 0.20 0.05 -0.12 -0.55 8.47 8.05 2jxfA3 GLN 5 HA 0.12 0.08 0.38 -0.75 4.36 4.19 2jxfA3 GLN 5 HB2 0.08 0.07 0.13 -0.04 2.15 2.39 2jxfA3 GLN 5 HB3 0.07 0.07 0.03 -0.04 2.02 2.15 2jxfA3 GLN 5 HG2 0.10 -0.02 0.05 -0.04 2.40 2.49 2jxfA3 GLN 5 HG3 0.09 -0.07 0.11 -0.04 2.39 2.47 2jxfA3 GLN 5 HE21 0.05 -0.03 0.03 -0.04 6.97 6.97 2jxfA3 GLN 5 HE22 0.03 0.04 0.02 -0.04 7.69 7.74 2jxfA3 LYS 6 H 0.07 0.16 -0.42 -0.55 8.42 7.67 2jxfA3 LYS 6 HA 0.08 0.07 0.48 -0.75 4.32 4.20 2jxfA3 LYS 6 HB2 -0.02 0.09 0.17 -0.04 1.87 2.08 2jxfA3 LYS 6 HB3 0.01 0.00 0.06 -0.04 1.79 1.82 2jxfA3 LYS 6 HG2 0.01 0.14 0.09 -0.04 1.46 1.66 2jxfA3 LYS 6 HG3 -0.01 0.01 0.02 -0.04 1.46 1.44 2jxfA3 LYS 6 HD2 0.04 -0.00 0.02 -0.04 1.69 1.71 2jxfA3 LYS 6 HD3 0.04 -0.05 -0.12 -0.04 1.68 1.51 2jxfA3 LYS 6 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 2jxfA3 LYS 6 HE3 0.02 0.01 -0.02 -0.04 2.99 2.96 2jxfA3 LEU 7 H 0.09 0.57 -0.06 -0.55 8.37 8.42 2jxfA3 LEU 7 HA 0.29 0.00 0.45 -0.75 4.35 4.34 2jxfA3 LEU 7 HB2 -0.03 0.04 0.14 -0.04 1.64 1.75 2jxfA3 LEU 7 HB3 0.25 0.08 0.26 -0.04 1.64 2.19 2jxfA3 LEU 7 HG 0.36 -0.06 0.06 -0.04 1.64 1.96 2jxfA3 LEU 7 HD13 -0.06 -0.01 -0.01 -0.04 0.93 0.82 2jxfA3 LEU 7 HD23 0.20 0.01 -0.15 -0.04 0.89 0.91 2jxfA3 GLU 8 H 0.20 0.67 -0.10 -0.55 8.60 8.83 2jxfA3 GLU 8 HA 0.18 0.02 0.41 -0.75 4.29 4.15 2jxfA3 GLU 8 HB2 0.13 0.12 0.19 -0.04 2.09 2.49 2jxfA3 GLU 8 HB3 0.11 -0.01 0.02 -0.04 1.99 2.07 2jxfA3 GLU 8 HG2 0.03 -0.01 0.01 -0.04 2.34 2.34 2jxfA3 GLU 8 HG3 0.14 0.00 0.02 -0.04 2.34 2.46 2jxfA3 VAL 9 H 0.16 0.42 -0.16 -0.55 8.24 8.11 2jxfA3 VAL 9 HA 0.12 0.03 0.44 -0.75 4.13 3.96 2jxfA3 VAL 9 HB 0.13 0.12 0.21 -0.04 2.12 2.54 2jxfA3 VAL 9 HG13 0.07 -0.01 -0.04 -0.04 0.97 0.95 2jxfA3 VAL 9 HG23 0.08 0.02 0.09 -0.04 0.95 1.10 2jxfA3 PHE 10 H 0.31 0.59 -0.13 -0.55 8.34 8.57 2jxfA3 PHE 10 HA 0.12 -0.01 0.41 -0.75 4.62 4.38 2jxfA3 PHE 10 HB2 0.09 0.01 0.12 -0.04 3.15 3.33 2jxfA3 PHE 10 HB3 0.14 0.05 0.31 -0.04 3.06 3.52 2jxfA3 PHE 10 HD2 0.15 0.02 0.03 -0.04 7.28 7.45 2jxfA3 PHE 10 HE2 0.10 0.00 -0.02 -0.04 7.38 7.42 2jxfA3 PHE 10 HZ 0.11 0.01 -0.02 -0.04 7.32 7.37 2jxfA3 TRP 11 H 0.40 0.84 -0.10 -0.55 7.97 8.56 2jxfA3 TRP 11 HA -0.33 -0.03 0.42 -0.75 4.62 3.93 2jxfA3 TRP 11 HB2 0.08 0.25 0.22 -0.04 3.23 3.74 2jxfA3 TRP 11 HB3 0.02 0.03 0.06 -0.04 3.23 3.31 2jxfA3 TRP 11 HD1 -0.06 -0.00 0.03 -0.04 7.22 7.14 2jxfA3 TRP 11 HE1 -0.08 0.00 0.00 -0.04 10.20 10.08 2jxfA3 TRP 11 HE3 0.02 0.03 -0.06 -0.04 7.59 7.54 2jxfA3 TRP 11 HZ2 -0.04 0.00 -0.00 -0.04 7.44 7.36 2jxfA3 TRP 11 HZ3 0.01 0.01 -0.02 -0.04 7.13 7.09 2jxfA3 TRP 11 HH2 -0.02 0.01 -0.01 -0.04 7.19 7.13 2jxfA3 ALA 12 H 0.21 0.51 -0.20 -0.55 8.40 8.38 2jxfA3 ALA 12 HA 0.09 0.01 0.46 -0.75 4.34 4.14 2jxfA3 ALA 12 HB3 0.10 0.04 0.14 -0.04 1.41 1.65 2jxfA3 LYS 13 H 0.04 0.50 -0.12 -0.55 8.42 8.29 2jxfA3 LYS 13 HA 0.08 0.02 0.47 -0.75 4.32 4.13 2jxfA3 LYS 13 HB2 0.03 0.14 0.19 -0.04 1.87 2.19 2jxfA3 LYS 13 HB3 0.05 0.04 0.07 -0.04 1.79 1.91 2jxfA3 LYS 13 HG2 -0.21 -0.03 0.08 -0.04 1.46 1.27 2jxfA3 LYS 13 HG3 -0.07 0.00 0.03 -0.04 1.46 1.39 2jxfA3 LYS 13 HD2 0.10 0.02 -0.05 -0.04 1.69 1.73 2jxfA3 LYS 13 HD3 0.09 -0.04 0.02 -0.04 1.68 1.71 2jxfA3 LYS 13 HE2 0.02 -0.00 -0.00 -0.04 2.99 2.96 2jxfA3 LYS 13 HE3 -0.13 0.00 0.00 -0.04 2.99 2.82 2jxfA3 HIS 14 H -0.14 0.68 -0.09 -0.55 8.41 8.31 2jxfA3 HIS 14 HA -0.13 0.01 0.45 -0.75 4.63 4.20 2jxfA3 HIS 14 HB2 -1.05 0.08 0.09 -0.04 3.26 2.34 2jxfA3 HIS 14 HB3 -0.65 0.09 0.23 -0.04 3.20 2.83 2jxfA3 HIS 14 HD2 -0.47 0.01 -0.18 -0.04 6.97 6.29 2jxfA3 HIS 14 HE1 0.08 -0.00 -0.01 -0.04 7.75 7.78 2jxfA3 MET 15 H -0.19 0.85 0.02 -0.55 8.47 8.60 2jxfA3 MET 15 HA -0.15 -0.00 0.45 -0.75 4.52 4.06 2jxfA3 MET 15 HB2 -0.46 0.18 0.19 -0.04 2.15 2.02 2jxfA3 MET 15 HB3 -0.06 0.05 0.10 -0.04 2.03 2.08 2jxfA3 MET 15 HG2 -0.11 -0.01 0.01 -0.04 2.63 2.48 2jxfA3 MET 15 HG3 -0.11 -0.05 0.10 -0.04 2.56 2.46 2jxfA3 MET 15 HE3 -0.78 -0.01 -0.00 -0.04 2.10 1.27 2jxfA3 TRP 16 H 0.19 0.61 -0.22 -0.55 7.97 8.00 2jxfA3 TRP 16 HA -0.03 -0.00 0.44 -0.75 4.62 4.27 2jxfA3 TRP 16 HB2 -0.02 0.01 0.14 -0.04 3.23 3.32 2jxfA3 TRP 16 HB3 -0.04 0.08 0.28 -0.04 3.23 3.51 2jxfA3 TRP 16 HD1 -0.01 -0.01 0.02 -0.04 7.22 7.18 2jxfA3 TRP 16 HE1 -0.01 -0.00 -0.02 -0.04 10.20 10.13 2jxfA3 TRP 16 HE3 -0.05 0.19 0.03 -0.04 7.59 7.73 2jxfA3 TRP 16 HZ2 -0.01 0.00 -0.02 -0.04 7.44 7.37 2jxfA3 TRP 16 HZ3 -0.03 -0.01 -0.00 -0.04 7.13 7.05 2jxfA3 TRP 16 HH2 -0.02 0.00 -0.02 -0.04 7.19 7.11 2jxfA3 ASN 17 H 0.27 0.72 -0.11 -0.55 8.53 8.87 2jxfA3 ASN 17 HA -0.73 -0.01 0.43 -0.75 4.76 3.70 2jxfA3 ASN 17 HB2 0.20 0.26 0.24 -0.04 2.88 3.54 2jxfA3 ASN 17 HB3 -0.13 0.03 0.11 -0.04 2.79 2.76 2jxfA3 ASN 17 HD21 -0.18 -0.03 -0.03 -0.04 7.03 6.75 2jxfA3 ASN 17 HD22 -0.08 -0.01 0.01 -0.04 7.74 7.62 2jxfA3 PHE 18 H -0.05 0.64 -0.19 -0.55 8.34 8.19 2jxfA3 PHE 18 HA -0.22 -0.02 0.40 -0.75 4.62 4.03 2jxfA3 PHE 18 HB2 -0.25 -0.00 0.13 -0.04 3.15 2.99 2jxfA3 PHE 18 HB3 -0.21 0.16 0.28 -0.04 3.06 3.25 2jxfA3 PHE 18 HD2 -0.13 0.04 0.03 -0.04 7.28 7.17 2jxfA3 PHE 18 HE2 -0.07 -0.01 -0.01 -0.04 7.38 7.25 2jxfA3 PHE 18 HZ -0.05 -0.01 -0.01 -0.04 7.32 7.21 2jxfA3 ILE 19 H -0.13 0.62 -0.19 -0.55 8.25 8.01 2jxfA3 ILE 19 HA -0.41 -0.03 0.45 -0.75 4.18 3.43 2jxfA3 ILE 19 HB -0.11 0.28 0.29 -0.04 1.89 2.31 2jxfA3 ILE 19 HG12 -0.03 -0.02 0.03 -0.04 1.49 1.42 2jxfA3 ILE 19 HG13 -0.13 -0.05 0.07 -0.04 1.21 1.06 2jxfA3 ILE 19 HG23 -0.29 0.01 -0.01 -0.04 0.93 0.60 2jxfA3 ILE 19 HD13 0.05 0.02 0.02 -0.04 0.88 0.92 2jxfA3 SER 20 H -0.62 0.71 -0.08 -0.55 8.46 7.92 2jxfA3 SER 20 HA -0.39 -0.02 0.42 -0.75 4.49 3.74 2jxfA3 SER 20 HB2 -1.45 0.10 0.14 -0.04 3.95 2.69 2jxfA3 SER 20 HB3 -0.67 0.07 0.12 -0.04 3.93 3.41 2jxfA3 GLY 21 H -0.35 0.58 -0.17 -0.55 8.43 7.94 2jxfA3 GLY 21 HA2 -0.16 0.02 0.44 -0.51 4.01 3.81 2jxfA3 GLY 21 HA3 -0.20 0.05 0.32 -0.51 4.01 3.68 2jxfA3 ILE 22 H -0.35 0.46 -0.10 -0.55 8.25 7.71 2jxfA3 ILE 22 HA -0.16 0.01 0.42 -0.75 4.18 3.69 2jxfA3 ILE 22 HB -0.35 0.12 0.22 -0.04 1.89 1.85 2jxfA3 ILE 22 HG12 -0.35 -0.05 0.05 -0.04 1.49 1.10 2jxfA3 ILE 22 HG13 -0.56 0.04 0.12 -0.04 1.21 0.78 2jxfA3 ILE 22 HG23 -0.17 -0.02 -0.03 -0.04 0.93 0.66 2jxfA3 ILE 22 HD13 -1.23 -0.03 -0.02 -0.04 0.88 -0.45 2jxfA3 GLN 23 H -0.20 0.67 -0.04 -0.55 8.47 8.36 2jxfA3 GLN 23 HA -0.10 -0.02 0.39 -0.75 4.36 3.87 2jxfA3 GLN 23 HB2 -0.15 0.08 0.13 -0.04 2.15 2.17 2jxfA3 GLN 23 HB3 -0.14 0.06 0.11 -0.04 2.02 2.02 2jxfA3 GLN 23 HG2 -0.07 0.00 -0.08 -0.04 2.40 2.22 2jxfA3 GLN 23 HG3 -0.07 -0.05 0.05 -0.04 2.39 2.28 2jxfA3 GLN 23 HE21 -0.08 -0.01 0.01 -0.04 6.97 6.85 2jxfA3 GLN 23 HE22 -0.05 -0.03 -0.01 -0.04 7.69 7.56 2jxfA3 TYR 24 H -0.02 0.56 -0.31 -0.55 8.29 7.98 2jxfA3 TYR 24 HA -0.09 -0.02 0.33 -0.75 4.56 4.02 2jxfA3 TYR 24 HB2 -0.14 0.04 0.14 -0.04 3.06 3.06 2jxfA3 TYR 24 HB3 -0.13 0.13 0.21 -0.04 2.98 3.15 2jxfA3 TYR 24 HD2 -0.07 -0.02 -0.07 -0.04 7.15 6.95 2jxfA3 TYR 24 HE2 -0.04 -0.06 0.02 -0.04 6.85 6.73 2jxfA3 LEU 25 H 0.02 0.46 -0.23 -0.55 8.37 8.07 2jxfA3 LEU 25 HA -0.12 0.10 0.10 -0.75 4.35 3.68 2jxfA3 LEU 25 HB2 -0.03 0.17 0.20 -0.04 1.64 1.94 2jxfA3 LEU 25 HB3 -0.04 -0.05 -0.02 -0.04 1.64 1.48 2jxfA3 LEU 25 HG 0.03 -0.05 0.06 -0.04 1.64 1.64 2jxfA3 LEU 25 HD13 0.13 -0.01 0.02 -0.04 0.93 1.02 2jxfA3 LEU 25 HD23 -0.01 -0.02 0.01 -0.04 0.89 0.83 2jxfA3 ALA 26 H -0.09 0.51 -0.12 -0.55 8.40 8.16 2jxfA3 ALA 26 HA -0.07 -0.04 0.36 -0.75 4.34 3.84 2jxfA3 ALA 26 HB3 -0.08 0.03 0.11 -0.04 1.41 1.44 2jxfA3 GLY 27 H -0.14 0.44 -0.36 -0.55 8.43 7.83 2jxfA3 GLY 27 HA2 -0.10 0.12 0.81 -0.51 4.01 4.34 2jxfA3 GLY 27 HA3 -0.11 -0.05 0.30 -0.51 4.01 3.63 2jxfA3 LEU 28 H -0.23 0.28 -0.38 -0.55 8.37 7.49 2jxfA3 LEU 28 HA -0.22 -0.01 0.41 -0.75 4.35 3.78 2jxfA3 LEU 28 HB2 -0.48 -0.04 -0.41 -0.04 1.64 0.68 2jxfA3 LEU 28 HB3 -1.23 -0.06 0.20 -0.04 1.64 0.51 2jxfA3 LEU 28 HG -0.19 0.06 0.17 -0.04 1.64 1.65 2jxfA3 LEU 28 HD13 -0.16 -0.03 0.02 -0.04 0.93 0.72 2jxfA3 LEU 28 HD23 -0.17 -0.02 -0.01 -0.04 0.89 0.65 2jxfA3 SER 29 H -0.13 0.19 0.06 -0.55 8.46 8.03 2jxfA3 SER 29 HA -0.05 0.09 0.90 -0.75 4.49 4.67 2jxfA3 SER 29 HB2 -0.04 -0.08 0.07 -0.04 3.95 3.87 2jxfA3 SER 29 HB3 -0.06 -0.00 0.13 -0.04 3.93 3.95 2jxfA3 THR 30 H 0.00 0.22 0.00 -0.55 8.28 7.96 2jxfA3 THR 30 HA 0.01 0.03 0.16 -0.75 4.39 3.84 2jxfA3 THR 30 HB -0.02 0.21 0.10 -0.04 4.32 4.58 2jxfA3 THR 30 HG23 -0.00 -0.01 0.03 -0.04 1.22 1.20