============================================================================= 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 -18.069 -2.263 -2.844 -99.200 -91.000 TRP6 4 1.020 -16.437 -3.490 -4.102 -99.200 -91.000 PHE 10 1.000 -6.345 -3.069 -0.719 -99.200 -91.000 TRP 11 1.040 -6.543 2.144 -5.001 -99.200 -91.000 TRP6 11 1.020 -5.723 3.976 -6.311 -99.200 -91.000 HIS 14 0.900 -2.279 -3.699 -3.015 -99.200 -91.000 TRP 16 1.040 3.854 4.302 2.241 -99.200 -91.000 TRP6 16 1.020 4.848 5.843 0.701 -99.200 -91.000 PHE 18 1.000 4.710 -1.500 -6.772 -99.200 -91.000 TYR 24 0.840 14.739 -5.260 1.914 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jxfA25 GLN 1 HA 0.38 -0.06 0.14 -0.75 4.36 4.06 2jxfA25 GLN 1 HB2 0.08 0.05 0.07 -0.04 2.15 2.30 2jxfA25 GLN 1 HB3 0.06 -0.04 0.19 -0.04 2.02 2.19 2jxfA25 GLN 1 HG2 0.13 0.02 0.05 -0.04 2.40 2.56 2jxfA25 GLN 1 HG3 0.07 0.05 0.05 -0.04 2.39 2.51 2jxfA25 GLN 1 HE21 0.06 0.06 0.01 -0.04 6.97 7.07 2jxfA25 GLN 1 HE22 0.08 -0.03 0.01 -0.04 7.69 7.71 2jxfA25 THR 2 H -0.24 0.28 0.10 -0.55 8.28 7.87 2jxfA25 THR 2 HA -0.24 0.12 0.94 -0.75 4.39 4.46 2jxfA25 THR 2 HB -0.40 0.01 -0.02 -0.04 4.32 3.87 2jxfA25 THR 2 HG23 -0.12 0.02 -0.03 -0.04 1.22 1.04 2jxfA25 ASN 3 H -0.27 0.22 0.16 -0.55 8.53 8.08 2jxfA25 ASN 3 HA -0.20 -0.03 0.29 -0.75 4.76 4.06 2jxfA25 ASN 3 HB2 -0.39 -0.00 -0.11 -0.04 2.88 2.33 2jxfA25 ASN 3 HB3 -0.71 0.17 0.05 -0.04 2.79 2.25 2jxfA25 ASN 3 HD21 -0.27 0.05 0.09 -0.04 7.03 6.85 2jxfA25 ASN 3 HD22 -0.31 0.01 0.02 -0.04 7.74 7.42 2jxfA25 TRP 4 H -0.08 -0.01 -0.57 -0.55 7.97 6.76 2jxfA25 TRP 4 HA -0.01 0.23 0.75 -0.75 4.62 4.83 2jxfA25 TRP 4 HB2 -0.01 -0.11 -0.05 -0.04 3.23 3.02 2jxfA25 TRP 4 HB3 -0.02 0.05 -0.03 -0.04 3.23 3.19 2jxfA25 TRP 4 HD1 -0.01 0.02 0.04 -0.04 7.22 7.22 2jxfA25 TRP 4 HE1 -0.01 0.02 0.05 -0.04 10.20 10.21 2jxfA25 TRP 4 HE3 -0.02 -0.02 0.05 -0.04 7.59 7.56 2jxfA25 TRP 4 HZ2 -0.01 -0.02 0.01 -0.04 7.44 7.38 2jxfA25 TRP 4 HZ3 -0.01 -0.02 0.02 -0.04 7.13 7.07 2jxfA25 TRP 4 HH2 -0.01 -0.02 0.00 -0.04 7.19 7.12 2jxfA25 GLN 5 H 0.18 0.09 -0.00 -0.55 8.47 8.19 2jxfA25 GLN 5 HA 0.10 0.13 0.37 -0.75 4.36 4.20 2jxfA25 GLN 5 HB2 0.06 -0.02 0.14 -0.04 2.15 2.29 2jxfA25 GLN 5 HB3 0.05 0.06 -0.03 -0.04 2.02 2.06 2jxfA25 GLN 5 HG2 0.08 0.00 0.06 -0.04 2.40 2.50 2jxfA25 GLN 5 HG3 0.05 0.08 0.05 -0.04 2.39 2.53 2jxfA25 GLN 5 HE21 0.05 -0.02 0.07 -0.04 6.97 7.02 2jxfA25 GLN 5 HE22 0.03 0.03 0.03 -0.04 7.69 7.73 2jxfA25 LYS 6 H 0.05 -0.01 -0.35 -0.55 8.42 7.56 2jxfA25 LYS 6 HA 0.09 0.12 0.48 -0.75 4.32 4.26 2jxfA25 LYS 6 HB2 -0.01 -0.08 -0.01 -0.04 1.87 1.73 2jxfA25 LYS 6 HB3 0.04 0.06 -0.05 -0.04 1.79 1.80 2jxfA25 LYS 6 HG2 0.04 0.05 0.01 -0.04 1.46 1.52 2jxfA25 LYS 6 HG3 0.03 -0.03 -0.07 -0.04 1.46 1.35 2jxfA25 LYS 6 HD2 -0.01 0.04 0.00 -0.04 1.69 1.68 2jxfA25 LYS 6 HD3 -0.04 -0.07 0.02 -0.04 1.68 1.55 2jxfA25 LYS 6 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.93 2jxfA25 LYS 6 HE3 0.01 0.03 -0.00 -0.04 2.99 2.98 2jxfA25 LEU 7 H 0.16 0.13 -0.68 -0.55 8.37 7.43 2jxfA25 LEU 7 HA 0.36 0.02 0.34 -0.75 4.35 4.32 2jxfA25 LEU 7 HB2 0.31 0.27 0.20 -0.04 1.64 2.37 2jxfA25 LEU 7 HB3 0.24 0.17 0.14 -0.04 1.64 2.16 2jxfA25 LEU 7 HG 0.49 -0.09 0.08 -0.04 1.64 2.08 2jxfA25 LEU 7 HD13 0.35 0.02 0.06 -0.04 0.93 1.32 2jxfA25 LEU 7 HD23 0.01 -0.00 -0.11 -0.04 0.89 0.74 2jxfA25 GLU 8 H 0.15 0.32 -0.29 -0.55 8.60 8.22 2jxfA25 GLU 8 HA 0.10 0.08 0.44 -0.75 4.29 4.16 2jxfA25 GLU 8 HB2 0.08 0.08 0.14 -0.04 2.09 2.34 2jxfA25 GLU 8 HB3 0.06 0.02 0.01 -0.04 1.99 2.04 2jxfA25 GLU 8 HG2 -0.05 -0.02 0.00 -0.04 2.34 2.24 2jxfA25 GLU 8 HG3 0.02 0.05 0.04 -0.04 2.34 2.40 2jxfA25 VAL 9 H 0.15 0.21 -0.12 -0.55 8.24 7.93 2jxfA25 VAL 9 HA 0.12 0.05 0.41 -0.75 4.13 3.95 2jxfA25 VAL 9 HB 0.14 0.09 0.16 -0.04 2.12 2.46 2jxfA25 VAL 9 HG13 0.10 -0.00 -0.03 -0.04 0.97 1.00 2jxfA25 VAL 9 HG23 0.07 0.01 0.06 -0.04 0.95 1.06 2jxfA25 PHE 10 H 0.33 0.57 -0.21 -0.55 8.34 8.47 2jxfA25 PHE 10 HA 0.13 -0.01 0.40 -0.75 4.62 4.39 2jxfA25 PHE 10 HB2 0.10 -0.02 0.02 -0.04 3.15 3.21 2jxfA25 PHE 10 HB3 0.16 0.04 0.17 -0.04 3.06 3.39 2jxfA25 PHE 10 HD2 0.16 0.04 -0.01 -0.04 7.28 7.43 2jxfA25 PHE 10 HE2 0.03 0.02 -0.03 -0.04 7.38 7.36 2jxfA25 PHE 10 HZ -0.49 0.02 -0.02 -0.04 7.32 6.79 2jxfA25 TRP 11 H 0.42 0.64 -0.20 -0.55 7.97 8.28 2jxfA25 TRP 11 HA -0.22 -0.02 0.40 -0.75 4.62 4.02 2jxfA25 TRP 11 HB2 0.08 0.22 0.30 -0.04 3.23 3.79 2jxfA25 TRP 11 HB3 0.02 0.01 0.09 -0.04 3.23 3.30 2jxfA25 TRP 11 HD1 0.11 0.01 0.04 -0.04 7.22 7.33 2jxfA25 TRP 11 HE1 0.04 -0.00 0.01 -0.04 10.20 10.21 2jxfA25 TRP 11 HE3 0.01 0.02 -0.06 -0.04 7.59 7.52 2jxfA25 TRP 11 HZ2 0.01 0.00 0.00 -0.04 7.44 7.41 2jxfA25 TRP 11 HZ3 0.01 0.00 -0.01 -0.04 7.13 7.09 2jxfA25 TRP 11 HH2 0.00 0.00 -0.00 -0.04 7.19 7.15 2jxfA25 ALA 12 H 0.21 0.43 -0.18 -0.55 8.40 8.31 2jxfA25 ALA 12 HA 0.05 0.04 0.50 -0.75 4.34 4.17 2jxfA25 ALA 12 HB3 0.06 0.03 0.10 -0.04 1.41 1.57 2jxfA25 LYS 13 H 0.05 0.46 -0.11 -0.55 8.42 8.26 2jxfA25 LYS 13 HA 0.12 0.02 0.43 -0.75 4.32 4.13 2jxfA25 LYS 13 HB2 0.10 0.19 0.23 -0.04 1.87 2.34 2jxfA25 LYS 13 HB3 0.09 -0.00 0.03 -0.04 1.79 1.87 2jxfA25 LYS 13 HG2 0.11 -0.02 0.01 -0.04 1.46 1.52 2jxfA25 LYS 13 HG3 0.11 -0.02 0.06 -0.04 1.46 1.56 2jxfA25 LYS 13 HD2 0.07 -0.02 0.00 -0.04 1.69 1.70 2jxfA25 LYS 13 HD3 0.11 0.09 -0.04 -0.04 1.68 1.79 2jxfA25 LYS 13 HE2 0.10 -0.02 -0.03 -0.04 2.99 2.99 2jxfA25 LYS 13 HE3 0.08 0.00 -0.01 -0.04 2.99 3.02 2jxfA25 HIS 14 H -0.24 0.94 0.01 -0.55 8.41 8.58 2jxfA25 HIS 14 HA -0.16 0.01 0.44 -0.75 4.63 4.17 2jxfA25 HIS 14 HB2 -1.45 0.01 0.09 -0.04 3.26 1.87 2jxfA25 HIS 14 HB3 -0.76 0.06 0.14 -0.04 3.20 2.60 2jxfA25 HIS 14 HD2 -0.32 0.02 -0.11 -0.04 6.97 6.51 2jxfA25 HIS 14 HE1 0.11 -0.00 -0.01 -0.04 7.75 7.81 2jxfA25 MET 15 H -0.20 0.62 -0.07 -0.55 8.47 8.27 2jxfA25 MET 15 HA -0.22 0.00 0.45 -0.75 4.52 4.00 2jxfA25 MET 15 HB2 -0.44 0.27 0.25 -0.04 2.15 2.18 2jxfA25 MET 15 HB3 -0.05 0.01 0.14 -0.04 2.03 2.09 2jxfA25 MET 15 HG2 -0.11 -0.02 -0.00 -0.04 2.63 2.46 2jxfA25 MET 15 HG3 -0.23 -0.05 0.10 -0.04 2.56 2.34 2jxfA25 MET 15 HE3 -0.46 -0.01 0.02 -0.04 2.10 1.61 2jxfA25 TRP 16 H 0.19 0.73 -0.11 -0.55 7.97 8.23 2jxfA25 TRP 16 HA -0.03 -0.01 0.47 -0.75 4.62 4.29 2jxfA25 TRP 16 HB2 -0.03 0.12 0.17 -0.04 3.23 3.45 2jxfA25 TRP 16 HB3 -0.03 0.05 0.09 -0.04 3.23 3.30 2jxfA25 TRP 16 HD1 -0.01 0.01 -0.05 -0.04 7.22 7.13 2jxfA25 TRP 16 HE1 -0.00 0.00 -0.02 -0.04 10.20 10.14 2jxfA25 TRP 16 HE3 -0.02 0.00 -0.02 -0.04 7.59 7.52 2jxfA25 TRP 16 HZ2 -0.00 0.01 -0.02 -0.04 7.44 7.39 2jxfA25 TRP 16 HZ3 -0.00 0.00 -0.01 -0.04 7.13 7.08 2jxfA25 TRP 16 HH2 -0.00 0.01 -0.01 -0.04 7.19 7.15 2jxfA25 ASN 17 H 0.02 0.48 -0.36 -0.55 8.53 8.13 2jxfA25 ASN 17 HA -0.11 -0.02 0.43 -0.75 4.76 4.31 2jxfA25 ASN 17 HB2 -0.02 0.08 0.17 -0.04 2.88 3.07 2jxfA25 ASN 17 HB3 -0.16 0.20 0.26 -0.04 2.79 3.05 2jxfA25 ASN 17 HD21 -0.01 0.00 0.03 -0.04 7.03 7.01 2jxfA25 ASN 17 HD22 -0.03 -0.02 0.00 -0.04 7.74 7.65 2jxfA25 PHE 18 H -0.05 0.49 -0.24 -0.55 8.34 7.98 2jxfA25 PHE 18 HA -0.19 -0.01 0.41 -0.75 4.62 4.08 2jxfA25 PHE 18 HB2 -0.27 0.04 0.18 -0.04 3.15 3.07 2jxfA25 PHE 18 HB3 -0.19 0.25 0.24 -0.04 3.06 3.31 2jxfA25 PHE 18 HD2 -0.14 0.02 -0.02 -0.04 7.28 7.10 2jxfA25 PHE 18 HE2 -0.07 -0.01 -0.01 -0.04 7.38 7.26 2jxfA25 PHE 18 HZ -0.05 -0.01 -0.00 -0.04 7.32 7.22 2jxfA25 ILE 19 H -0.14 0.42 -0.17 -0.55 8.25 7.81 2jxfA25 ILE 19 HA -0.33 -0.02 0.43 -0.75 4.18 3.51 2jxfA25 ILE 19 HB -0.94 0.15 0.25 -0.04 1.89 1.30 2jxfA25 ILE 19 HG12 0.02 0.12 0.08 -0.04 1.49 1.67 2jxfA25 ILE 19 HG13 0.02 -0.03 0.02 -0.04 1.21 1.17 2jxfA25 ILE 19 HG23 -1.18 -0.02 -0.04 -0.04 0.93 -0.36 2jxfA25 ILE 19 HD13 -0.04 -0.01 0.01 -0.04 0.88 0.79 2jxfA25 SER 20 H -0.50 0.67 -0.14 -0.55 8.46 7.95 2jxfA25 SER 20 HA -0.36 -0.02 0.37 -0.75 4.49 3.73 2jxfA25 SER 20 HB2 -0.33 0.06 0.14 -0.04 3.95 3.78 2jxfA25 SER 20 HB3 -0.20 0.15 0.19 -0.04 3.93 4.03 2jxfA25 GLY 21 H -0.26 0.50 -0.21 -0.55 8.43 7.91 2jxfA25 GLY 21 HA2 -0.10 0.02 0.45 -0.51 4.01 3.87 2jxfA25 GLY 21 HA3 -0.19 0.05 0.33 -0.51 4.01 3.69 2jxfA25 ILE 22 H -0.34 0.46 -0.07 -0.55 8.25 7.75 2jxfA25 ILE 22 HA -0.18 -0.01 0.41 -0.75 4.18 3.65 2jxfA25 ILE 22 HB -0.27 0.12 0.21 -0.04 1.89 1.90 2jxfA25 ILE 22 HG12 -0.34 -0.05 0.04 -0.04 1.49 1.10 2jxfA25 ILE 22 HG13 -0.59 0.09 0.12 -0.04 1.21 0.78 2jxfA25 ILE 22 HG23 -0.14 -0.02 -0.06 -0.04 0.93 0.67 2jxfA25 ILE 22 HD13 -0.49 -0.03 -0.06 -0.04 0.88 0.25 2jxfA25 GLN 23 H -0.22 0.76 -0.12 -0.55 8.47 8.34 2jxfA25 GLN 23 HA -0.11 -0.02 0.36 -0.75 4.36 3.84 2jxfA25 GLN 23 HB2 -0.25 0.10 0.08 -0.04 2.15 2.05 2jxfA25 GLN 23 HB3 -0.13 0.12 0.05 -0.04 2.02 2.02 2jxfA25 GLN 23 HG2 -0.07 -0.05 -0.10 -0.04 2.40 2.14 2jxfA25 GLN 23 HG3 -0.06 -0.02 0.01 -0.04 2.39 2.28 2jxfA25 GLN 23 HE21 -0.10 0.01 -0.00 -0.04 6.97 6.84 2jxfA25 GLN 23 HE22 -0.06 -0.04 -0.02 -0.04 7.69 7.53 2jxfA25 TYR 24 H 0.01 0.37 -0.39 -0.55 8.29 7.73 2jxfA25 TYR 24 HA -0.07 0.24 0.49 -0.75 4.56 4.47 2jxfA25 TYR 24 HB2 -0.09 0.01 0.12 -0.04 3.06 3.06 2jxfA25 TYR 24 HB3 -0.11 0.18 0.24 -0.04 2.98 3.24 2jxfA25 TYR 24 HD2 -0.07 0.06 -0.03 -0.04 7.15 7.07 2jxfA25 TYR 24 HE2 -0.04 -0.02 -0.03 -0.04 6.85 6.72 2jxfA25 LEU 25 H -0.05 0.45 -0.08 -0.55 8.37 8.15 2jxfA25 LEU 25 HA -0.35 0.02 0.59 -0.75 4.35 3.85 2jxfA25 LEU 25 HB2 -0.06 0.15 0.19 -0.04 1.64 1.88 2jxfA25 LEU 25 HB3 -0.10 -0.00 0.04 -0.04 1.64 1.53 2jxfA25 LEU 25 HG -0.14 -0.02 0.12 -0.04 1.64 1.55 2jxfA25 LEU 25 HD13 0.06 -0.00 0.01 -0.04 0.93 0.96 2jxfA25 LEU 25 HD23 -0.06 -0.01 0.05 -0.04 0.89 0.82 2jxfA25 ALA 26 H -0.13 0.35 -0.47 -0.55 8.40 7.60 2jxfA25 ALA 26 HA -0.09 0.05 0.50 -0.75 4.34 4.04 2jxfA25 ALA 26 HB3 -0.08 0.01 0.13 -0.04 1.41 1.43 2jxfA25 GLY 27 H -0.15 0.30 -0.66 -0.55 8.43 7.38 2jxfA25 GLY 27 HA2 -0.10 -0.02 0.25 -0.51 4.01 3.64 2jxfA25 GLY 27 HA3 -0.07 0.15 0.76 -0.51 4.01 4.33 2jxfA25 LEU 28 H -0.26 0.11 0.03 -0.55 8.37 7.71 2jxfA25 LEU 28 HA -0.39 0.18 0.41 -0.75 4.35 3.80 2jxfA25 LEU 28 HB2 -0.16 -0.09 -0.12 -0.04 1.64 1.22 2jxfA25 LEU 28 HB3 -0.09 0.10 0.06 -0.04 1.64 1.68 2jxfA25 LEU 28 HG -0.04 0.02 0.09 -0.04 1.64 1.67 2jxfA25 LEU 28 HD13 -0.17 -0.01 0.03 -0.04 0.93 0.75 2jxfA25 LEU 28 HD23 -0.02 -0.02 0.04 -0.04 0.89 0.85 2jxfA25 SER 29 H -0.10 0.18 -0.28 -0.55 8.46 7.71 2jxfA25 SER 29 HA -0.02 0.06 0.55 -0.75 4.49 4.33 2jxfA25 SER 29 HB2 -0.05 0.23 0.02 -0.04 3.95 4.11 2jxfA25 SER 29 HB3 -0.02 -0.11 -0.10 -0.04 3.93 3.66 2jxfA25 THR 30 H 0.01 0.19 0.05 -0.55 8.28 7.99 2jxfA25 THR 30 HA 0.03 0.22 0.56 -0.75 4.39 4.45 2jxfA25 THR 30 HB 0.03 -0.03 0.02 -0.04 4.32 4.30 2jxfA25 THR 30 HG23 0.08 0.02 -0.28 -0.04 1.22 1.00