============================================================================= 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 18.355 1.510 -4.630 -99.200 -91.000 TRP6 4 1.020 16.966 2.582 -6.262 -99.200 -91.000 PHE 10 1.000 6.704 5.014 -1.748 -99.200 -91.000 TRP 11 1.040 6.558 0.218 -6.244 -99.200 -91.000 TRP6 11 1.020 5.690 -1.504 -7.667 -99.200 -91.000 HIS 14 0.900 0.208 4.934 -3.790 -99.200 -91.000 TRP 16 1.040 -2.319 -3.379 2.983 -99.200 -91.000 TRP6 16 1.020 -3.294 -5.447 2.270 -99.200 -91.000 PHE 18 1.000 -5.990 0.536 -6.423 -99.200 -91.000 TYR 24 0.840 -14.061 2.298 5.335 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jxfA7 GLN 1 HA 0.01 0.04 0.11 -0.75 4.36 3.76 2jxfA7 GLN 1 HB2 0.02 0.03 0.01 -0.04 2.15 2.18 2jxfA7 GLN 1 HB3 0.02 -0.04 -0.07 -0.04 2.02 1.90 2jxfA7 GLN 1 HG2 0.01 -0.02 0.06 -0.04 2.40 2.40 2jxfA7 GLN 1 HG3 0.01 0.04 0.06 -0.04 2.39 2.46 2jxfA7 GLN 1 HE21 0.01 0.01 0.01 -0.04 6.97 6.96 2jxfA7 GLN 1 HE22 0.01 0.03 0.01 -0.04 7.69 7.69 2jxfA7 THR 2 H 0.00 0.14 0.06 -0.55 8.28 7.93 2jxfA7 THR 2 HA -0.02 0.07 0.37 -0.75 4.39 4.06 2jxfA7 THR 2 HB 0.05 -0.09 0.08 -0.04 4.32 4.32 2jxfA7 THR 2 HG23 0.03 0.03 0.08 -0.04 1.22 1.32 2jxfA7 ASN 3 H -0.03 -0.09 0.32 -0.55 8.53 8.18 2jxfA7 ASN 3 HA -0.13 0.18 0.59 -0.75 4.76 4.65 2jxfA7 ASN 3 HB2 -0.24 0.02 -0.29 -0.04 2.88 2.33 2jxfA7 ASN 3 HB3 -0.61 -0.01 0.02 -0.04 2.79 2.15 2jxfA7 ASN 3 HD21 -0.48 -0.04 -0.09 -0.04 7.03 6.38 2jxfA7 ASN 3 HD22 -0.27 0.04 0.00 -0.04 7.74 7.46 2jxfA7 TRP 4 H -0.11 0.10 0.25 -0.55 7.97 7.66 2jxfA7 TRP 4 HA -0.00 0.14 0.50 -0.75 4.62 4.51 2jxfA7 TRP 4 HB2 -0.01 -0.07 0.23 -0.04 3.23 3.34 2jxfA7 TRP 4 HB3 -0.02 0.09 0.07 -0.04 3.23 3.32 2jxfA7 TRP 4 HD1 -0.01 0.00 0.08 -0.04 7.22 7.25 2jxfA7 TRP 4 HE1 -0.02 0.04 0.03 -0.04 10.20 10.21 2jxfA7 TRP 4 HE3 -0.03 -0.03 0.07 -0.04 7.59 7.56 2jxfA7 TRP 4 HZ2 -0.02 0.03 0.00 -0.04 7.44 7.41 2jxfA7 TRP 4 HZ3 -0.02 0.02 0.00 -0.04 7.13 7.09 2jxfA7 TRP 4 HH2 -0.02 0.03 -0.00 -0.04 7.19 7.16 2jxfA7 GLN 5 H 0.20 0.04 0.04 -0.55 8.47 8.20 2jxfA7 GLN 5 HA 0.12 0.04 0.39 -0.75 4.36 4.15 2jxfA7 GLN 5 HB2 0.08 0.03 0.12 -0.04 2.15 2.34 2jxfA7 GLN 5 HB3 0.07 0.20 -0.03 -0.04 2.02 2.22 2jxfA7 GLN 5 HG2 0.08 -0.04 0.05 -0.04 2.40 2.45 2jxfA7 GLN 5 HG3 0.08 -0.04 0.02 -0.04 2.39 2.41 2jxfA7 GLN 5 HE21 0.04 -0.03 -0.01 -0.04 6.97 6.93 2jxfA7 GLN 5 HE22 0.03 0.02 -0.01 -0.04 7.69 7.69 2jxfA7 LYS 6 H 0.06 0.05 -0.48 -0.55 8.42 7.49 2jxfA7 LYS 6 HA 0.07 0.06 0.32 -0.75 4.32 4.02 2jxfA7 LYS 6 HB2 -0.02 -0.04 -0.15 -0.04 1.87 1.61 2jxfA7 LYS 6 HB3 -0.03 0.06 0.00 -0.04 1.79 1.78 2jxfA7 LYS 6 HG2 -0.01 -0.04 -0.03 -0.04 1.46 1.34 2jxfA7 LYS 6 HG3 0.02 0.02 -0.04 -0.04 1.46 1.42 2jxfA7 LYS 6 HD2 -0.02 -0.05 -0.08 -0.04 1.69 1.51 2jxfA7 LYS 6 HD3 -0.03 0.09 -0.37 -0.04 1.68 1.33 2jxfA7 LYS 6 HE2 -0.10 -0.06 0.05 -0.04 2.99 2.84 2jxfA7 LYS 6 HE3 -0.07 -0.05 -0.01 -0.04 2.99 2.82 2jxfA7 LEU 7 H 0.10 0.58 -0.18 -0.55 8.37 8.33 2jxfA7 LEU 7 HA 0.34 -0.00 0.45 -0.75 4.35 4.38 2jxfA7 LEU 7 HB2 0.07 0.04 0.16 -0.04 1.64 1.87 2jxfA7 LEU 7 HB3 0.28 0.11 0.23 -0.04 1.64 2.22 2jxfA7 LEU 7 HG 0.50 -0.05 0.07 -0.04 1.64 2.13 2jxfA7 LEU 7 HD13 0.21 -0.01 0.01 -0.04 0.93 1.10 2jxfA7 LEU 7 HD23 0.15 -0.01 -0.14 -0.04 0.89 0.84 2jxfA7 GLU 8 H 0.19 0.65 -0.06 -0.55 8.60 8.83 2jxfA7 GLU 8 HA 0.12 -0.00 0.41 -0.75 4.29 4.07 2jxfA7 GLU 8 HB2 0.11 0.14 0.26 -0.04 2.09 2.57 2jxfA7 GLU 8 HB3 0.08 -0.02 0.04 -0.04 1.99 2.05 2jxfA7 GLU 8 HG2 0.00 -0.02 0.03 -0.04 2.34 2.31 2jxfA7 GLU 8 HG3 0.07 -0.01 0.03 -0.04 2.34 2.40 2jxfA7 VAL 9 H 0.16 0.60 -0.11 -0.55 8.24 8.34 2jxfA7 VAL 9 HA 0.12 0.01 0.44 -0.75 4.13 3.94 2jxfA7 VAL 9 HB 0.14 0.13 0.18 -0.04 2.12 2.52 2jxfA7 VAL 9 HG13 0.09 -0.02 -0.06 -0.04 0.97 0.94 2jxfA7 VAL 9 HG23 0.07 0.03 0.03 -0.04 0.95 1.04 2jxfA7 PHE 10 H 0.32 0.62 -0.10 -0.55 8.34 8.63 2jxfA7 PHE 10 HA 0.12 -0.03 0.40 -0.75 4.62 4.35 2jxfA7 PHE 10 HB2 0.09 0.02 0.13 -0.04 3.15 3.34 2jxfA7 PHE 10 HB3 0.15 0.04 0.33 -0.04 3.06 3.54 2jxfA7 PHE 10 HD2 0.17 0.02 0.03 -0.04 7.28 7.46 2jxfA7 PHE 10 HE2 0.11 -0.01 -0.02 -0.04 7.38 7.42 2jxfA7 PHE 10 HZ 0.01 -0.00 -0.02 -0.04 7.32 7.26 2jxfA7 TRP 11 H 0.41 0.80 -0.19 -0.55 7.97 8.44 2jxfA7 TRP 11 HA -0.30 -0.03 0.41 -0.75 4.62 3.94 2jxfA7 TRP 11 HB2 0.08 0.25 0.23 -0.04 3.23 3.75 2jxfA7 TRP 11 HB3 0.02 0.01 0.07 -0.04 3.23 3.30 2jxfA7 TRP 11 HD1 0.09 0.00 0.03 -0.04 7.22 7.31 2jxfA7 TRP 11 HE1 0.04 -0.01 0.01 -0.04 10.20 10.19 2jxfA7 TRP 11 HE3 0.02 0.03 -0.05 -0.04 7.59 7.54 2jxfA7 TRP 11 HZ2 0.00 -0.00 0.00 -0.04 7.44 7.40 2jxfA7 TRP 11 HZ3 0.01 0.00 -0.01 -0.04 7.13 7.09 2jxfA7 TRP 11 HH2 -0.00 0.00 -0.00 -0.04 7.19 7.15 2jxfA7 ALA 12 H 0.22 0.46 -0.16 -0.55 8.40 8.37 2jxfA7 ALA 12 HA 0.10 -0.00 0.49 -0.75 4.34 4.17 2jxfA7 ALA 12 HB3 0.10 0.04 0.13 -0.04 1.41 1.64 2jxfA7 LYS 13 H 0.05 0.48 -0.21 -0.55 8.42 8.19 2jxfA7 LYS 13 HA 0.14 -0.00 0.41 -0.75 4.32 4.11 2jxfA7 LYS 13 HB2 0.05 0.17 0.26 -0.04 1.87 2.31 2jxfA7 LYS 13 HB3 0.08 -0.03 0.01 -0.04 1.79 1.80 2jxfA7 LYS 13 HG2 0.11 -0.03 0.01 -0.04 1.46 1.52 2jxfA7 LYS 13 HG3 0.10 -0.04 0.03 -0.04 1.46 1.51 2jxfA7 LYS 13 HD2 0.09 -0.03 -0.11 -0.04 1.69 1.61 2jxfA7 LYS 13 HD3 0.15 0.09 -0.33 -0.04 1.68 1.55 2jxfA7 LYS 13 HE2 0.11 -0.02 -0.03 -0.04 2.99 3.01 2jxfA7 LYS 13 HE3 0.11 -0.02 -0.08 -0.04 2.99 2.97 2jxfA7 HIS 14 H -0.15 0.53 -0.10 -0.55 8.41 8.14 2jxfA7 HIS 14 HA -0.09 0.04 0.52 -0.75 4.63 4.34 2jxfA7 HIS 14 HB2 -0.47 0.04 0.12 -0.04 3.26 2.91 2jxfA7 HIS 14 HB3 -0.46 0.09 0.14 -0.04 3.20 2.93 2jxfA7 HIS 14 HD2 -0.27 0.01 -0.16 -0.04 6.97 6.50 2jxfA7 HIS 14 HE1 -0.02 0.00 0.00 -0.04 7.75 7.69 2jxfA7 MET 15 H -0.11 0.50 -0.05 -0.55 8.47 8.27 2jxfA7 MET 15 HA -0.07 0.02 0.45 -0.75 4.52 4.16 2jxfA7 MET 15 HB2 -0.27 0.12 0.18 -0.04 2.15 2.14 2jxfA7 MET 15 HB3 0.04 0.04 0.19 -0.04 2.03 2.25 2jxfA7 MET 15 HG2 -0.06 -0.01 0.02 -0.04 2.63 2.55 2jxfA7 MET 15 HG3 0.08 -0.01 -0.06 -0.04 2.56 2.52 2jxfA7 MET 15 HE3 -0.49 -0.00 0.01 -0.04 2.10 1.58 2jxfA7 TRP 16 H 0.23 0.85 -0.06 -0.55 7.97 8.44 2jxfA7 TRP 16 HA 0.00 -0.01 0.45 -0.75 4.62 4.31 2jxfA7 TRP 16 HB2 0.00 0.04 0.13 -0.04 3.23 3.36 2jxfA7 TRP 16 HB3 -0.02 0.08 0.14 -0.04 3.23 3.39 2jxfA7 TRP 16 HD1 -0.01 0.03 -0.08 -0.04 7.22 7.12 2jxfA7 TRP 16 HE1 -0.00 0.00 -0.03 -0.04 10.20 10.14 2jxfA7 TRP 16 HE3 0.01 0.01 0.02 -0.04 7.59 7.59 2jxfA7 TRP 16 HZ2 0.00 0.01 -0.02 -0.04 7.44 7.39 2jxfA7 TRP 16 HZ3 0.01 0.00 -0.01 -0.04 7.13 7.10 2jxfA7 TRP 16 HH2 0.01 0.01 -0.02 -0.04 7.19 7.15 2jxfA7 ASN 17 H 0.05 0.49 -0.31 -0.55 8.53 8.21 2jxfA7 ASN 17 HA -0.16 -0.03 0.42 -0.75 4.76 4.24 2jxfA7 ASN 17 HB2 -0.06 0.08 0.20 -0.04 2.88 3.05 2jxfA7 ASN 17 HB3 -0.24 0.15 0.30 -0.04 2.79 2.96 2jxfA7 ASN 17 HD21 -0.43 0.04 -0.01 -0.04 7.03 6.58 2jxfA7 ASN 17 HD22 -0.16 -0.04 -0.05 -0.04 7.74 7.46 2jxfA7 PHE 18 H -0.03 0.58 -0.21 -0.55 8.34 8.13 2jxfA7 PHE 18 HA -0.19 -0.02 0.40 -0.75 4.62 4.06 2jxfA7 PHE 18 HB2 -0.18 0.04 0.18 -0.04 3.15 3.14 2jxfA7 PHE 18 HB3 -0.14 0.27 0.22 -0.04 3.06 3.37 2jxfA7 PHE 18 HD2 -0.09 0.02 0.01 -0.04 7.28 7.17 2jxfA7 PHE 18 HE2 -0.05 -0.01 -0.00 -0.04 7.38 7.28 2jxfA7 PHE 18 HZ -0.04 -0.01 0.00 -0.04 7.32 7.23 2jxfA7 ILE 19 H -0.16 0.40 -0.29 -0.55 8.25 7.65 2jxfA7 ILE 19 HA -0.37 0.01 0.54 -0.75 4.18 3.61 2jxfA7 ILE 19 HB -0.34 0.13 0.24 -0.04 1.89 1.89 2jxfA7 ILE 19 HG12 -0.03 -0.02 0.02 -0.04 1.49 1.42 2jxfA7 ILE 19 HG13 -0.15 -0.04 0.05 -0.04 1.21 1.04 2jxfA7 ILE 19 HG23 -1.04 -0.02 -0.07 -0.04 0.93 -0.24 2jxfA7 ILE 19 HD13 0.16 0.00 -0.04 -0.04 0.88 0.97 2jxfA7 SER 20 H -0.60 0.75 0.04 -0.55 8.46 8.10 2jxfA7 SER 20 HA -0.46 -0.02 0.41 -0.75 4.49 3.67 2jxfA7 SER 20 HB2 -0.24 -0.06 0.07 -0.04 3.95 3.69 2jxfA7 SER 20 HB3 -0.62 0.09 0.10 -0.04 3.93 3.46 2jxfA7 GLY 21 H -0.26 0.52 -0.19 -0.55 8.43 7.96 2jxfA7 GLY 21 HA2 -0.08 0.03 0.45 -0.51 4.01 3.90 2jxfA7 GLY 21 HA3 -0.15 0.07 0.30 -0.51 4.01 3.73 2jxfA7 ILE 22 H -0.29 0.32 -0.15 -0.55 8.25 7.59 2jxfA7 ILE 22 HA -0.15 0.03 0.44 -0.75 4.18 3.75 2jxfA7 ILE 22 HB -0.30 0.10 0.22 -0.04 1.89 1.88 2jxfA7 ILE 22 HG12 -0.51 0.20 0.19 -0.04 1.49 1.33 2jxfA7 ILE 22 HG13 -0.50 -0.03 0.07 -0.04 1.21 0.70 2jxfA7 ILE 22 HG23 -0.16 -0.02 -0.04 -0.04 0.93 0.67 2jxfA7 ILE 22 HD13 -0.23 -0.02 0.00 -0.04 0.88 0.60 2jxfA7 GLN 23 H -0.22 0.77 -0.06 -0.55 8.47 8.41 2jxfA7 GLN 23 HA -0.11 -0.02 0.39 -0.75 4.36 3.87 2jxfA7 GLN 23 HB2 -0.28 0.20 0.11 -0.04 2.15 2.14 2jxfA7 GLN 23 HB3 -0.15 0.05 0.08 -0.04 2.02 1.95 2jxfA7 GLN 23 HG2 -0.05 -0.02 -0.03 -0.04 2.40 2.26 2jxfA7 GLN 23 HG3 -0.06 -0.04 0.06 -0.04 2.39 2.31 2jxfA7 GLN 23 HE21 -0.46 0.01 -0.08 -0.04 6.97 6.40 2jxfA7 GLN 23 HE22 -0.16 -0.03 -0.03 -0.04 7.69 7.42 2jxfA7 TYR 24 H 0.01 0.51 -0.28 -0.55 8.29 7.98 2jxfA7 TYR 24 HA -0.07 -0.02 0.39 -0.75 4.56 4.10 2jxfA7 TYR 24 HB2 -0.09 -0.02 0.14 -0.04 3.06 3.05 2jxfA7 TYR 24 HB3 -0.11 0.19 0.24 -0.04 2.98 3.27 2jxfA7 TYR 24 HD2 -0.06 0.03 0.01 -0.04 7.15 7.09 2jxfA7 TYR 24 HE2 -0.04 -0.02 -0.03 -0.04 6.85 6.73 2jxfA7 LEU 25 H -0.04 0.44 -0.19 -0.55 8.37 8.03 2jxfA7 LEU 25 HA -0.35 0.04 0.38 -0.75 4.35 3.66 2jxfA7 LEU 25 HB2 -0.08 0.13 0.22 -0.04 1.64 1.87 2jxfA7 LEU 25 HB3 -0.10 -0.02 -0.04 -0.04 1.64 1.43 2jxfA7 LEU 25 HG -0.11 0.01 0.05 -0.04 1.64 1.56 2jxfA7 LEU 25 HD13 0.10 -0.02 0.02 -0.04 0.93 0.99 2jxfA7 LEU 25 HD23 -0.05 -0.02 0.00 -0.04 0.89 0.78 2jxfA7 ALA 26 H -0.12 0.46 -0.22 -0.55 8.40 7.98 2jxfA7 ALA 26 HA -0.09 -0.02 0.34 -0.75 4.34 3.83 2jxfA7 ALA 26 HB3 -0.07 0.03 0.11 -0.04 1.41 1.44 2jxfA7 GLY 27 H -0.12 0.43 -0.22 -0.55 8.43 7.97 2jxfA7 GLY 27 HA2 -0.07 0.04 0.60 -0.51 4.01 4.07 2jxfA7 GLY 27 HA3 -0.08 -0.01 0.31 -0.51 4.01 3.72 2jxfA7 LEU 28 H -0.26 0.36 -0.36 -0.55 8.37 7.57 2jxfA7 LEU 28 HA -0.16 0.04 0.70 -0.75 4.35 4.18 2jxfA7 LEU 28 HB2 -0.66 0.09 0.07 -0.04 1.64 1.10 2jxfA7 LEU 28 HB3 -0.50 -0.00 0.18 -0.04 1.64 1.27 2jxfA7 LEU 28 HG -0.15 -0.02 0.04 -0.04 1.64 1.46 2jxfA7 LEU 28 HD13 -0.11 -0.02 -0.02 -0.04 0.93 0.74 2jxfA7 LEU 28 HD23 -0.18 -0.01 0.03 -0.04 0.89 0.69 2jxfA7 SER 29 H -0.10 0.19 -0.49 -0.55 8.46 7.52 2jxfA7 SER 29 HA -0.08 0.10 0.58 -0.75 4.49 4.34 2jxfA7 SER 29 HB2 -0.07 0.18 0.06 -0.04 3.95 4.08 2jxfA7 SER 29 HB3 -0.05 -0.03 0.02 -0.04 3.93 3.83 2jxfA7 THR 30 H -0.06 0.05 -0.05 -0.55 8.28 7.68 2jxfA7 THR 30 HA -0.03 0.02 0.16 -0.75 4.39 3.78 2jxfA7 THR 30 HB -0.03 -0.02 0.02 -0.04 4.32 4.25 2jxfA7 THR 30 HG23 -0.04 -0.01 -0.06 -0.04 1.22 1.07