============================================================================= 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 -17.299 -2.533 -5.860 -99.200 -91.000 TRP6 4 1.020 -15.527 -4.092 -6.268 -99.200 -91.000 PHE 10 1.000 -7.748 -4.549 1.937 -99.200 -91.000 TRP 11 1.040 -6.513 -2.520 -4.341 -99.200 -91.000 TRP6 11 1.020 -4.450 -3.727 -4.133 -99.200 -91.000 HIS 14 0.900 -2.802 -5.873 1.300 -99.200 -91.000 TRP 16 1.040 2.316 4.694 1.238 -99.200 -91.000 TRP6 16 1.020 3.127 5.314 -0.928 -99.200 -91.000 PHE 18 1.000 4.707 -5.083 -3.699 -99.200 -91.000 TYR 24 0.840 14.843 -2.239 5.285 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jxfA15 GLN 1 HA 0.05 -0.20 0.20 -0.75 4.36 3.66 2jxfA15 GLN 1 HB2 0.02 0.00 0.05 -0.04 2.15 2.19 2jxfA15 GLN 1 HB3 0.02 0.03 0.09 -0.04 2.02 2.12 2jxfA15 GLN 1 HG2 0.04 -0.15 -0.10 -0.04 2.40 2.15 2jxfA15 GLN 1 HG3 0.03 0.00 -0.04 -0.04 2.39 2.34 2jxfA15 GLN 1 HE21 0.01 0.35 -0.25 -0.04 6.97 7.03 2jxfA15 GLN 1 HE22 0.00 -0.04 -0.04 -0.04 7.69 7.58 2jxfA15 THR 2 H 0.07 -0.07 0.00 -0.55 8.28 7.73 2jxfA15 THR 2 HA 0.02 0.30 0.82 -0.75 4.39 4.78 2jxfA15 THR 2 HB 0.13 -0.21 0.24 -0.04 4.32 4.44 2jxfA15 THR 2 HG23 0.05 0.05 0.11 -0.04 1.22 1.39 2jxfA15 ASN 3 H -0.00 0.03 0.22 -0.55 8.53 8.23 2jxfA15 ASN 3 HA -0.07 0.28 0.90 -0.75 4.76 5.11 2jxfA15 ASN 3 HB2 -0.15 0.09 -0.05 -0.04 2.88 2.73 2jxfA15 ASN 3 HB3 -0.36 -0.01 0.09 -0.04 2.79 2.48 2jxfA15 ASN 3 HD21 -0.39 0.01 -0.02 -0.04 7.03 6.59 2jxfA15 ASN 3 HD22 -0.28 0.04 -0.02 -0.04 7.74 7.44 2jxfA15 TRP 4 H 0.04 0.04 0.21 -0.55 7.97 7.70 2jxfA15 TRP 4 HA 0.03 0.13 0.44 -0.75 4.62 4.47 2jxfA15 TRP 4 HB2 0.02 -0.07 0.20 -0.04 3.23 3.34 2jxfA15 TRP 4 HB3 0.04 0.09 0.02 -0.04 3.23 3.34 2jxfA15 TRP 4 HD1 0.01 -0.01 0.09 -0.04 7.22 7.27 2jxfA15 TRP 4 HE1 0.01 0.05 0.03 -0.04 10.20 10.25 2jxfA15 TRP 4 HE3 0.06 -0.05 0.06 -0.04 7.59 7.61 2jxfA15 TRP 4 HZ2 0.01 0.03 0.01 -0.04 7.44 7.45 2jxfA15 TRP 4 HZ3 0.04 0.02 0.00 -0.04 7.13 7.16 2jxfA15 TRP 4 HH2 0.02 0.04 0.00 -0.04 7.19 7.20 2jxfA15 GLN 5 H 0.22 0.03 -0.19 -0.55 8.47 8.00 2jxfA15 GLN 5 HA 0.15 0.09 0.35 -0.75 4.36 4.20 2jxfA15 GLN 5 HB2 0.10 -0.15 -0.01 -0.04 2.15 2.05 2jxfA15 GLN 5 HB3 0.08 0.13 -0.09 -0.04 2.02 2.09 2jxfA15 GLN 5 HG2 0.11 -0.01 0.04 -0.04 2.40 2.49 2jxfA15 GLN 5 HG3 0.08 0.02 0.04 -0.04 2.39 2.49 2jxfA15 GLN 5 HE21 0.05 0.03 0.00 -0.04 6.97 7.01 2jxfA15 GLN 5 HE22 0.04 0.04 -0.00 -0.04 7.69 7.72 2jxfA15 LYS 6 H 0.07 0.11 -0.56 -0.55 8.42 7.49 2jxfA15 LYS 6 HA 0.07 0.07 0.42 -0.75 4.32 4.13 2jxfA15 LYS 6 HB2 0.00 0.02 0.11 -0.04 1.87 1.95 2jxfA15 LYS 6 HB3 -0.03 0.10 0.08 -0.04 1.79 1.89 2jxfA15 LYS 6 HG2 0.01 -0.03 0.02 -0.04 1.46 1.42 2jxfA15 LYS 6 HG3 0.02 0.00 0.05 -0.04 1.46 1.49 2jxfA15 LYS 6 HD2 -0.03 0.05 0.04 -0.04 1.69 1.71 2jxfA15 LYS 6 HD3 -0.07 -0.01 0.01 -0.04 1.68 1.58 2jxfA15 LYS 6 HE2 -0.04 -0.00 0.00 -0.04 2.99 2.91 2jxfA15 LYS 6 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.94 2jxfA15 LEU 7 H 0.09 0.39 -0.13 -0.55 8.37 8.18 2jxfA15 LEU 7 HA 0.17 0.04 0.48 -0.75 4.35 4.29 2jxfA15 LEU 7 HB2 -0.03 0.03 0.13 -0.04 1.64 1.73 2jxfA15 LEU 7 HB3 0.30 0.08 0.13 -0.04 1.64 2.12 2jxfA15 LEU 7 HG 0.17 -0.05 0.05 -0.04 1.64 1.77 2jxfA15 LEU 7 HD13 -0.23 0.00 0.03 -0.04 0.93 0.68 2jxfA15 LEU 7 HD23 0.13 0.00 -0.00 -0.04 0.89 0.98 2jxfA15 GLU 8 H 0.24 0.46 -0.19 -0.55 8.60 8.57 2jxfA15 GLU 8 HA 0.37 0.04 0.47 -0.75 4.29 4.42 2jxfA15 GLU 8 HB2 0.16 0.13 0.18 -0.04 2.09 2.52 2jxfA15 GLU 8 HB3 0.14 -0.01 0.04 -0.04 1.99 2.13 2jxfA15 GLU 8 HG2 0.29 -0.03 -0.01 -0.04 2.34 2.55 2jxfA15 GLU 8 HG3 0.25 0.09 -0.12 -0.04 2.34 2.51 2jxfA15 VAL 9 H 0.17 0.42 -0.14 -0.55 8.24 8.14 2jxfA15 VAL 9 HA 0.11 0.03 0.42 -0.75 4.13 3.93 2jxfA15 VAL 9 HB 0.13 0.14 0.19 -0.04 2.12 2.54 2jxfA15 VAL 9 HG13 0.09 -0.01 -0.03 -0.04 0.97 0.98 2jxfA15 VAL 9 HG23 0.08 0.02 0.07 -0.04 0.95 1.07 2jxfA15 PHE 10 H 0.30 0.42 -0.21 -0.55 8.34 8.29 2jxfA15 PHE 10 HA 0.10 0.02 0.39 -0.75 4.62 4.37 2jxfA15 PHE 10 HB2 0.03 0.02 0.12 -0.04 3.15 3.28 2jxfA15 PHE 10 HB3 0.04 0.03 0.27 -0.04 3.06 3.35 2jxfA15 PHE 10 HD2 -0.07 0.04 0.03 -0.04 7.28 7.24 2jxfA15 PHE 10 HE2 -0.21 -0.00 -0.02 -0.04 7.38 7.11 2jxfA15 PHE 10 HZ -0.20 0.00 -0.02 -0.04 7.32 7.06 2jxfA15 TRP 11 H 0.36 0.63 -0.22 -0.55 7.97 8.19 2jxfA15 TRP 11 HA -0.27 -0.02 0.41 -0.75 4.62 3.99 2jxfA15 TRP 11 HB2 0.10 0.26 0.31 -0.04 3.23 3.85 2jxfA15 TRP 11 HB3 0.02 0.01 0.12 -0.04 3.23 3.34 2jxfA15 TRP 11 HD1 0.11 -0.02 -0.02 -0.04 7.22 7.25 2jxfA15 TRP 11 HE1 0.05 -0.01 -0.01 -0.04 10.20 10.20 2jxfA15 TRP 11 HE3 -0.08 -0.15 0.20 -0.04 7.59 7.51 2jxfA15 TRP 11 HZ2 -0.03 0.01 -0.00 -0.04 7.44 7.38 2jxfA15 TRP 11 HZ3 -0.04 -0.01 -0.07 -0.04 7.13 6.98 2jxfA15 TRP 11 HH2 -0.10 0.02 -0.01 -0.04 7.19 7.06 2jxfA15 ALA 12 H 0.24 0.62 -0.03 -0.55 8.40 8.68 2jxfA15 ALA 12 HA 0.08 -0.03 0.40 -0.75 4.34 4.03 2jxfA15 ALA 12 HB3 0.01 0.04 0.12 -0.04 1.41 1.54 2jxfA15 LYS 13 H 0.11 0.43 -0.33 -0.55 8.42 8.09 2jxfA15 LYS 13 HA 0.15 0.01 0.43 -0.75 4.32 4.15 2jxfA15 LYS 13 HB2 0.09 0.03 0.12 -0.04 1.87 2.07 2jxfA15 LYS 13 HB3 0.05 0.17 0.19 -0.04 1.79 2.17 2jxfA15 LYS 13 HG2 0.06 -0.00 -0.11 -0.04 1.46 1.37 2jxfA15 LYS 13 HG3 0.09 -0.04 0.06 -0.04 1.46 1.53 2jxfA15 LYS 13 HD2 0.10 0.02 0.00 -0.04 1.69 1.77 2jxfA15 LYS 13 HD3 0.09 -0.02 -0.01 -0.04 1.68 1.70 2jxfA15 LYS 13 HE2 0.08 -0.01 0.01 -0.04 2.99 3.04 2jxfA15 LYS 13 HE3 0.07 -0.01 -0.00 -0.04 2.99 3.01 2jxfA15 HIS 14 H 0.07 0.56 -0.05 -0.55 8.41 8.44 2jxfA15 HIS 14 HA 0.02 0.02 0.49 -0.75 4.63 4.40 2jxfA15 HIS 14 HB2 -0.66 0.15 0.17 -0.04 3.26 2.89 2jxfA15 HIS 14 HB3 0.09 0.02 0.17 -0.04 3.20 3.44 2jxfA15 HIS 14 HD2 0.15 -0.02 -0.09 -0.04 6.97 6.95 2jxfA15 HIS 14 HE1 0.06 -0.01 0.00 -0.04 7.75 7.76 2jxfA15 MET 15 H 0.44 0.95 0.10 -0.55 8.47 9.41 2jxfA15 MET 15 HA 0.29 0.00 0.45 -0.75 4.52 4.50 2jxfA15 MET 15 HB2 0.11 0.23 0.10 -0.04 2.15 2.55 2jxfA15 MET 15 HB3 0.13 0.00 0.02 -0.04 2.03 2.15 2jxfA15 MET 15 HG2 -0.66 -0.01 0.03 -0.04 2.63 1.94 2jxfA15 MET 15 HG3 -0.46 -0.01 -0.01 -0.04 2.56 2.04 2jxfA15 MET 15 HE3 -0.29 0.00 0.01 -0.04 2.10 1.78 2jxfA15 TRP 16 H 0.39 0.76 -0.05 -0.55 7.97 8.53 2jxfA15 TRP 16 HA 0.05 -0.03 0.41 -0.75 4.62 4.30 2jxfA15 TRP 16 HB2 0.04 0.24 0.21 -0.04 3.23 3.67 2jxfA15 TRP 16 HB3 0.03 0.05 0.05 -0.04 3.23 3.32 2jxfA15 TRP 16 HD1 0.02 0.02 -0.02 -0.04 7.22 7.20 2jxfA15 TRP 16 HE1 0.01 0.00 -0.01 -0.04 10.20 10.17 2jxfA15 TRP 16 HE3 0.02 -0.02 -0.03 -0.04 7.59 7.52 2jxfA15 TRP 16 HZ2 0.01 0.01 -0.01 -0.04 7.44 7.41 2jxfA15 TRP 16 HZ3 0.01 -0.00 -0.02 -0.04 7.13 7.08 2jxfA15 TRP 16 HH2 0.01 0.01 -0.01 -0.04 7.19 7.15 2jxfA15 ASN 17 H 0.20 0.35 -0.58 -0.55 8.53 7.96 2jxfA15 ASN 17 HA -0.02 -0.00 0.46 -0.75 4.76 4.44 2jxfA15 ASN 17 HB2 0.01 0.19 0.23 -0.04 2.88 3.27 2jxfA15 ASN 17 HB3 -0.00 0.17 0.21 -0.04 2.79 3.13 2jxfA15 ASN 17 HD21 -0.01 0.03 0.05 -0.04 7.03 7.05 2jxfA15 ASN 17 HD22 -0.04 -0.03 0.02 -0.04 7.74 7.66 2jxfA15 PHE 18 H 0.25 0.47 -0.08 -0.55 8.34 8.43 2jxfA15 PHE 18 HA 0.00 -0.00 0.42 -0.75 4.62 4.29 2jxfA15 PHE 18 HB2 0.13 0.04 0.20 -0.04 3.15 3.47 2jxfA15 PHE 18 HB3 0.07 0.16 0.20 -0.04 3.06 3.45 2jxfA15 PHE 18 HD2 0.05 0.01 -0.04 -0.04 7.28 7.26 2jxfA15 PHE 18 HE2 0.04 -0.00 -0.00 -0.04 7.38 7.37 2jxfA15 PHE 18 HZ 0.03 -0.00 0.00 -0.04 7.32 7.31 2jxfA15 ILE 19 H 0.07 0.46 -0.23 -0.55 8.25 8.00 2jxfA15 ILE 19 HA -0.15 0.00 0.46 -0.75 4.18 3.74 2jxfA15 ILE 19 HB -0.40 0.10 0.20 -0.04 1.89 1.75 2jxfA15 ILE 19 HG12 -0.00 -0.02 0.01 -0.04 1.49 1.43 2jxfA15 ILE 19 HG13 0.12 -0.04 -0.03 -0.04 1.21 1.23 2jxfA15 ILE 19 HG23 -1.04 -0.02 -0.05 -0.04 0.93 -0.22 2jxfA15 ILE 19 HD13 0.38 0.00 -0.14 -0.04 0.88 1.08 2jxfA15 SER 20 H -0.31 0.65 -0.09 -0.55 8.46 8.16 2jxfA15 SER 20 HA -0.31 -0.02 0.40 -0.75 4.49 3.81 2jxfA15 SER 20 HB2 -0.27 0.11 0.18 -0.04 3.95 3.94 2jxfA15 SER 20 HB3 -0.14 0.11 0.20 -0.04 3.93 4.06 2jxfA15 GLY 21 H -0.17 0.52 -0.19 -0.55 8.43 8.05 2jxfA15 GLY 21 HA2 -0.06 0.02 0.45 -0.51 4.01 3.91 2jxfA15 GLY 21 HA3 -0.14 0.07 0.32 -0.51 4.01 3.75 2jxfA15 ILE 22 H -0.25 0.46 -0.09 -0.55 8.25 7.83 2jxfA15 ILE 22 HA -0.13 -0.00 0.44 -0.75 4.18 3.73 2jxfA15 ILE 22 HB -0.19 0.10 0.22 -0.04 1.89 1.98 2jxfA15 ILE 22 HG12 -0.24 -0.05 0.05 -0.04 1.49 1.21 2jxfA15 ILE 22 HG13 -0.49 0.08 0.13 -0.04 1.21 0.89 2jxfA15 ILE 22 HG23 -0.09 -0.02 -0.04 -0.04 0.93 0.74 2jxfA15 ILE 22 HD13 -0.24 -0.01 -0.03 -0.04 0.88 0.56 2jxfA15 GLN 23 H -0.16 0.76 -0.15 -0.55 8.47 8.37 2jxfA15 GLN 23 HA -0.09 -0.03 0.37 -0.75 4.36 3.85 2jxfA15 GLN 23 HB2 -0.22 0.18 0.12 -0.04 2.15 2.19 2jxfA15 GLN 23 HB3 -0.11 0.10 0.09 -0.04 2.02 2.05 2jxfA15 GLN 23 HG2 -0.09 -0.02 -0.02 -0.04 2.40 2.23 2jxfA15 GLN 23 HG3 -0.07 -0.04 0.07 -0.04 2.39 2.31 2jxfA15 GLN 23 HE21 -0.05 -0.01 0.01 -0.04 6.97 6.87 2jxfA15 GLN 23 HE22 -0.06 -0.02 -0.01 -0.04 7.69 7.56 2jxfA15 TYR 24 H 0.03 0.42 -0.36 -0.55 8.29 7.83 2jxfA15 TYR 24 HA -0.07 0.02 0.47 -0.75 4.56 4.23 2jxfA15 TYR 24 HB2 -0.08 -0.01 0.13 -0.04 3.06 3.07 2jxfA15 TYR 24 HB3 -0.09 0.22 0.26 -0.04 2.98 3.32 2jxfA15 TYR 24 HD2 -0.06 0.02 0.02 -0.04 7.15 7.09 2jxfA15 TYR 24 HE2 -0.03 -0.01 -0.03 -0.04 6.85 6.73 2jxfA15 LEU 25 H -0.02 0.50 0.01 -0.55 8.37 8.30 2jxfA15 LEU 25 HA -0.34 0.00 0.38 -0.75 4.35 3.64 2jxfA15 LEU 25 HB2 -0.08 0.10 0.23 -0.04 1.64 1.86 2jxfA15 LEU 25 HB3 -0.10 -0.02 -0.01 -0.04 1.64 1.47 2jxfA15 LEU 25 HG -0.10 -0.02 0.05 -0.04 1.64 1.53 2jxfA15 LEU 25 HD13 0.10 -0.01 0.02 -0.04 0.93 1.00 2jxfA15 LEU 25 HD23 -0.05 -0.01 -0.01 -0.04 0.89 0.79 2jxfA15 ALA 26 H -0.11 0.76 -0.17 -0.55 8.40 8.33 2jxfA15 ALA 26 HA -0.08 -0.03 0.37 -0.75 4.34 3.85 2jxfA15 ALA 26 HB3 -0.07 0.03 0.08 -0.04 1.41 1.41 2jxfA15 GLY 27 H -0.14 0.41 -0.41 -0.55 8.43 7.75 2jxfA15 GLY 27 HA2 -0.07 0.00 0.52 -0.51 4.01 3.95 2jxfA15 GLY 27 HA3 -0.10 0.04 0.34 -0.51 4.01 3.78 2jxfA15 LEU 28 H -0.23 0.40 -0.24 -0.55 8.37 7.76 2jxfA15 LEU 28 HA -0.12 0.11 0.78 -0.75 4.35 4.37 2jxfA15 LEU 28 HB2 -0.16 -0.05 0.14 -0.04 1.64 1.54 2jxfA15 LEU 28 HB3 -0.29 -0.02 -0.01 -0.04 1.64 1.28 2jxfA15 LEU 28 HG -0.29 0.31 0.12 -0.04 1.64 1.75 2jxfA15 LEU 28 HD13 -0.14 -0.03 -0.06 -0.04 0.93 0.66 2jxfA15 LEU 28 HD23 -0.84 0.03 -0.11 -0.04 0.89 -0.07 2jxfA15 SER 29 H -0.10 0.28 -0.30 -0.55 8.46 7.79 2jxfA15 SER 29 HA -0.07 0.04 0.46 -0.75 4.49 4.17 2jxfA15 SER 29 HB2 -0.06 0.10 0.12 -0.04 3.95 4.07 2jxfA15 SER 29 HB3 -0.05 -0.05 -0.01 -0.04 3.93 3.78 2jxfA15 THR 30 H -0.05 0.13 -0.24 -0.55 8.28 7.57 2jxfA15 THR 30 HA -0.03 0.21 0.64 -0.75 4.39 4.46 2jxfA15 THR 30 HB -0.03 -0.01 -0.11 -0.04 4.32 4.13 2jxfA15 THR 30 HG23 -0.03 0.02 0.03 -0.04 1.22 1.19