============================================================================= 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 16.493 0.871 -4.355 -99.200 -91.000 TRP6 4 1.020 14.679 -0.097 -5.591 -99.200 -91.000 PHE 10 1.000 5.648 4.123 -0.758 -99.200 -91.000 TRP 11 1.040 6.524 -1.851 -3.646 -99.200 -91.000 TRP6 11 1.020 4.329 -1.550 -4.568 -99.200 -91.000 HIS 14 0.900 1.439 2.702 -3.088 -99.200 -91.000 TRP 16 1.040 -2.887 -3.801 5.167 -99.200 -91.000 TRP6 16 1.020 -3.793 -5.876 4.379 -99.200 -91.000 PHE 18 1.000 -4.922 -2.007 -5.421 -99.200 -91.000 TYR 24 0.840 -14.309 4.336 2.050 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jxfA30 GLN 1 HA 0.10 -0.14 0.21 -0.75 4.36 3.77 2jxfA30 GLN 1 HB2 0.04 0.04 0.05 -0.04 2.15 2.24 2jxfA30 GLN 1 HB3 0.07 -0.04 -0.01 -0.04 2.02 2.00 2jxfA30 GLN 1 HG2 0.02 -0.04 0.05 -0.04 2.40 2.39 2jxfA30 GLN 1 HG3 0.01 0.04 0.04 -0.04 2.39 2.45 2jxfA30 GLN 1 HE21 0.02 0.02 0.01 -0.04 6.97 6.98 2jxfA30 GLN 1 HE22 0.02 0.02 0.01 -0.04 7.69 7.70 2jxfA30 THR 2 H 0.18 -0.07 0.03 -0.55 8.28 7.86 2jxfA30 THR 2 HA 0.06 0.20 0.49 -0.75 4.39 4.38 2jxfA30 THR 2 HB 0.07 0.33 0.00 -0.04 4.32 4.68 2jxfA30 THR 2 HG23 0.17 -0.00 -0.06 -0.04 1.22 1.29 2jxfA30 ASN 3 H 0.03 0.26 0.16 -0.55 8.53 8.43 2jxfA30 ASN 3 HA -0.03 0.11 0.47 -0.75 4.76 4.56 2jxfA30 ASN 3 HB2 -0.17 0.04 0.11 -0.04 2.88 2.82 2jxfA30 ASN 3 HB3 -0.09 0.07 0.14 -0.04 2.79 2.88 2jxfA30 ASN 3 HD21 -0.32 0.03 -0.04 -0.04 7.03 6.66 2jxfA30 ASN 3 HD22 -0.43 0.05 -0.04 -0.04 7.74 7.27 2jxfA30 TRP 4 H 0.20 0.06 -0.29 -0.55 7.97 7.40 2jxfA30 TRP 4 HA 0.03 0.11 0.40 -0.75 4.62 4.40 2jxfA30 TRP 4 HB2 0.02 -0.11 0.10 -0.04 3.23 3.20 2jxfA30 TRP 4 HB3 0.04 0.10 -0.03 -0.04 3.23 3.29 2jxfA30 TRP 4 HD1 0.01 -0.03 0.02 -0.04 7.22 7.18 2jxfA30 TRP 4 HE1 0.01 0.05 -0.00 -0.04 10.20 10.21 2jxfA30 TRP 4 HE3 0.08 -0.04 0.02 -0.04 7.59 7.61 2jxfA30 TRP 4 HZ2 0.02 0.03 -0.01 -0.04 7.44 7.44 2jxfA30 TRP 4 HZ3 0.12 0.02 -0.01 -0.04 7.13 7.21 2jxfA30 TRP 4 HH2 0.05 0.03 -0.01 -0.04 7.19 7.22 2jxfA30 GLN 5 H 0.22 0.17 -0.19 -0.55 8.47 8.12 2jxfA30 GLN 5 HA 0.16 0.08 0.39 -0.75 4.36 4.23 2jxfA30 GLN 5 HB2 0.10 0.16 0.16 -0.04 2.15 2.53 2jxfA30 GLN 5 HB3 0.08 0.05 -0.02 -0.04 2.02 2.09 2jxfA30 GLN 5 HG2 0.09 0.00 0.06 -0.04 2.40 2.51 2jxfA30 GLN 5 HG3 0.10 -0.03 0.05 -0.04 2.39 2.46 2jxfA30 GLN 5 HE21 0.05 0.00 -0.01 -0.04 6.97 6.97 2jxfA30 GLN 5 HE22 0.04 0.03 -0.01 -0.04 7.69 7.71 2jxfA30 LYS 6 H 0.07 0.16 -0.27 -0.55 8.42 7.83 2jxfA30 LYS 6 HA 0.08 0.06 0.48 -0.75 4.32 4.19 2jxfA30 LYS 6 HB2 -0.01 0.06 0.20 -0.04 1.87 2.08 2jxfA30 LYS 6 HB3 -0.01 0.01 0.04 -0.04 1.79 1.79 2jxfA30 LYS 6 HG2 0.03 0.02 0.04 -0.04 1.46 1.50 2jxfA30 LYS 6 HG3 0.04 -0.04 0.00 -0.04 1.46 1.42 2jxfA30 LYS 6 HD2 -0.00 -0.03 0.01 -0.04 1.69 1.62 2jxfA30 LYS 6 HD3 -0.02 0.01 0.01 -0.04 1.68 1.65 2jxfA30 LYS 6 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 2jxfA30 LYS 6 HE3 0.02 0.00 -0.01 -0.04 2.99 2.96 2jxfA30 LEU 7 H 0.03 0.57 -0.08 -0.55 8.37 8.34 2jxfA30 LEU 7 HA 0.10 0.02 0.44 -0.75 4.35 4.16 2jxfA30 LEU 7 HB2 -0.25 0.04 0.10 -0.04 1.64 1.49 2jxfA30 LEU 7 HB3 0.01 0.08 0.14 -0.04 1.64 1.83 2jxfA30 LEU 7 HG -0.02 -0.05 0.06 -0.04 1.64 1.59 2jxfA30 LEU 7 HD13 -0.39 -0.00 0.00 -0.04 0.93 0.50 2jxfA30 LEU 7 HD23 -0.35 0.00 -0.03 -0.04 0.89 0.47 2jxfA30 GLU 8 H 0.23 0.53 -0.20 -0.55 8.60 8.61 2jxfA30 GLU 8 HA 0.39 0.03 0.45 -0.75 4.29 4.40 2jxfA30 GLU 8 HB2 0.22 0.14 0.21 -0.04 2.09 2.62 2jxfA30 GLU 8 HB3 0.16 0.01 0.02 -0.04 1.99 2.14 2jxfA30 GLU 8 HG2 0.15 0.00 0.02 -0.04 2.34 2.48 2jxfA30 GLU 8 HG3 0.25 -0.03 0.07 -0.04 2.34 2.59 2jxfA30 VAL 9 H 0.17 0.39 -0.13 -0.55 8.24 8.12 2jxfA30 VAL 9 HA 0.11 0.03 0.44 -0.75 4.13 3.95 2jxfA30 VAL 9 HB 0.13 0.10 0.23 -0.04 2.12 2.53 2jxfA30 VAL 9 HG13 0.09 -0.01 -0.04 -0.04 0.97 0.97 2jxfA30 VAL 9 HG23 0.08 0.03 0.08 -0.04 0.95 1.10 2jxfA30 PHE 10 H 0.27 0.65 -0.11 -0.55 8.34 8.60 2jxfA30 PHE 10 HA 0.08 -0.01 0.39 -0.75 4.62 4.33 2jxfA30 PHE 10 HB2 -0.01 -0.01 0.11 -0.04 3.15 3.20 2jxfA30 PHE 10 HB3 -0.02 0.06 0.29 -0.04 3.06 3.35 2jxfA30 PHE 10 HD2 -0.14 0.04 0.04 -0.04 7.28 7.18 2jxfA30 PHE 10 HE2 -0.28 0.00 -0.02 -0.04 7.38 7.04 2jxfA30 PHE 10 HZ -0.15 0.01 -0.02 -0.04 7.32 7.12 2jxfA30 TRP 11 H 0.29 0.69 -0.21 -0.55 7.97 8.20 2jxfA30 TRP 11 HA -0.34 -0.04 0.40 -0.75 4.62 3.88 2jxfA30 TRP 11 HB2 0.05 0.21 0.31 -0.04 3.23 3.77 2jxfA30 TRP 11 HB3 0.00 0.02 0.08 -0.04 3.23 3.29 2jxfA30 TRP 11 HD1 0.10 -0.02 -0.03 -0.04 7.22 7.23 2jxfA30 TRP 11 HE1 0.05 -0.01 -0.01 -0.04 10.20 10.19 2jxfA30 TRP 11 HE3 -0.08 -0.15 0.20 -0.04 7.59 7.52 2jxfA30 TRP 11 HZ2 -0.04 0.01 -0.00 -0.04 7.44 7.36 2jxfA30 TRP 11 HZ3 0.08 -0.01 -0.05 -0.04 7.13 7.11 2jxfA30 TRP 11 HH2 -0.09 0.02 -0.01 -0.04 7.19 7.07 2jxfA30 ALA 12 H 0.22 0.54 -0.11 -0.55 8.40 8.51 2jxfA30 ALA 12 HA 0.09 -0.00 0.42 -0.75 4.34 4.09 2jxfA30 ALA 12 HB3 0.04 0.04 0.13 -0.04 1.41 1.57 2jxfA30 LYS 13 H 0.11 0.45 -0.20 -0.55 8.42 8.22 2jxfA30 LYS 13 HA 0.19 0.00 0.44 -0.75 4.32 4.20 2jxfA30 LYS 13 HB2 0.10 0.14 0.23 -0.04 1.87 2.29 2jxfA30 LYS 13 HB3 0.09 -0.02 0.01 -0.04 1.79 1.84 2jxfA30 LYS 13 HG2 0.11 -0.02 0.02 -0.04 1.46 1.53 2jxfA30 LYS 13 HG3 0.13 -0.03 0.06 -0.04 1.46 1.58 2jxfA30 LYS 13 HD2 0.09 0.12 0.06 -0.04 1.69 1.91 2jxfA30 LYS 13 HD3 0.08 -0.02 -0.00 -0.04 1.68 1.70 2jxfA30 LYS 13 HE2 0.10 -0.01 -0.05 -0.04 2.99 2.99 2jxfA30 LYS 13 HE3 0.03 -0.01 -0.03 -0.04 2.99 2.93 2jxfA30 HIS 14 H -0.02 0.79 0.00 -0.55 8.41 8.64 2jxfA30 HIS 14 HA -0.06 -0.01 0.42 -0.75 4.63 4.23 2jxfA30 HIS 14 HB2 -1.08 0.06 0.09 -0.04 3.26 2.28 2jxfA30 HIS 14 HB3 -0.06 0.08 0.23 -0.04 3.20 3.40 2jxfA30 HIS 14 HD2 0.25 0.01 -0.20 -0.04 6.97 6.98 2jxfA30 HIS 14 HE1 0.01 -0.00 -0.01 -0.04 7.75 7.70 2jxfA30 MET 15 H 0.44 0.91 0.05 -0.55 8.47 9.32 2jxfA30 MET 15 HA 0.33 -0.01 0.43 -0.75 4.52 4.52 2jxfA30 MET 15 HB2 0.14 0.11 0.15 -0.04 2.15 2.51 2jxfA30 MET 15 HB3 0.19 0.06 0.11 -0.04 2.03 2.35 2jxfA30 MET 15 HG2 0.07 -0.01 -0.02 -0.04 2.63 2.64 2jxfA30 MET 15 HG3 0.09 -0.04 0.09 -0.04 2.56 2.66 2jxfA30 MET 15 HE3 -0.25 -0.01 0.01 -0.04 2.10 1.82 2jxfA30 TRP 16 H 0.38 0.64 -0.17 -0.55 7.97 8.27 2jxfA30 TRP 16 HA 0.06 -0.01 0.48 -0.75 4.62 4.39 2jxfA30 TRP 16 HB2 0.04 0.18 0.20 -0.04 3.23 3.61 2jxfA30 TRP 16 HB3 0.03 0.07 0.13 -0.04 3.23 3.42 2jxfA30 TRP 16 HD1 0.02 0.01 -0.01 -0.04 7.22 7.19 2jxfA30 TRP 16 HE1 0.01 -0.00 -0.00 -0.04 10.20 10.17 2jxfA30 TRP 16 HE3 0.04 0.01 0.00 -0.04 7.59 7.60 2jxfA30 TRP 16 HZ2 0.01 0.01 -0.00 -0.04 7.44 7.41 2jxfA30 TRP 16 HZ3 0.02 0.00 0.00 -0.04 7.13 7.12 2jxfA30 TRP 16 HH2 0.01 0.01 -0.00 -0.04 7.19 7.17 2jxfA30 ASN 17 H 0.16 0.57 -0.23 -0.55 8.53 8.48 2jxfA30 ASN 17 HA -0.09 -0.03 0.47 -0.75 4.76 4.36 2jxfA30 ASN 17 HB2 -0.00 0.14 0.17 -0.04 2.88 3.14 2jxfA30 ASN 17 HB3 -0.11 0.13 0.20 -0.04 2.79 2.97 2jxfA30 ASN 17 HD21 -0.09 0.03 -0.19 -0.04 7.03 6.74 2jxfA30 ASN 17 HD22 -0.07 -0.02 -0.03 -0.04 7.74 7.57 2jxfA30 PHE 18 H 0.17 0.56 -0.15 -0.55 8.34 8.36 2jxfA30 PHE 18 HA -0.06 -0.01 0.41 -0.75 4.62 4.21 2jxfA30 PHE 18 HB2 0.04 0.01 0.15 -0.04 3.15 3.32 2jxfA30 PHE 18 HB3 0.06 0.28 0.24 -0.04 3.06 3.60 2jxfA30 PHE 18 HD2 0.04 0.02 -0.02 -0.04 7.28 7.28 2jxfA30 PHE 18 HE2 0.04 -0.01 -0.01 -0.04 7.38 7.36 2jxfA30 PHE 18 HZ 0.03 -0.00 -0.00 -0.04 7.32 7.31 2jxfA30 ILE 19 H 0.03 0.39 -0.32 -0.55 8.25 7.80 2jxfA30 ILE 19 HA -0.22 0.00 0.45 -0.75 4.18 3.66 2jxfA30 ILE 19 HB -0.40 0.19 0.30 -0.04 1.89 1.94 2jxfA30 ILE 19 HG12 0.22 0.09 0.06 -0.04 1.49 1.82 2jxfA30 ILE 19 HG13 0.27 -0.03 0.03 -0.04 1.21 1.43 2jxfA30 ILE 19 HG23 -1.01 -0.02 -0.05 -0.04 0.93 -0.19 2jxfA30 ILE 19 HD13 0.03 -0.02 0.02 -0.04 0.88 0.88 2jxfA30 SER 20 H -0.39 0.61 0.00 -0.55 8.46 8.13 2jxfA30 SER 20 HA -0.28 -0.00 0.43 -0.75 4.49 3.89 2jxfA30 SER 20 HB2 -0.18 -0.04 0.06 -0.04 3.95 3.74 2jxfA30 SER 20 HB3 -0.37 -0.00 0.12 -0.04 3.93 3.64 2jxfA30 GLY 21 H -0.20 0.51 -0.32 -0.55 8.43 7.87 2jxfA30 GLY 21 HA2 -0.05 0.01 0.43 -0.51 4.01 3.89 2jxfA30 GLY 21 HA3 -0.13 0.08 0.32 -0.51 4.01 3.76 2jxfA30 ILE 22 H -0.30 0.50 -0.06 -0.55 8.25 7.83 2jxfA30 ILE 22 HA -0.15 0.03 0.43 -0.75 4.18 3.73 2jxfA30 ILE 22 HB -0.28 0.13 0.23 -0.04 1.89 1.92 2jxfA30 ILE 22 HG12 -0.29 -0.04 0.05 -0.04 1.49 1.18 2jxfA30 ILE 22 HG13 -0.59 0.04 0.11 -0.04 1.21 0.72 2jxfA30 ILE 22 HG23 -0.13 -0.02 -0.03 -0.04 0.93 0.71 2jxfA30 ILE 22 HD13 -0.63 -0.01 -0.00 -0.04 0.88 0.20 2jxfA30 GLN 23 H -0.17 0.59 -0.13 -0.55 8.47 8.22 2jxfA30 GLN 23 HA -0.09 -0.00 0.38 -0.75 4.36 3.89 2jxfA30 GLN 23 HB2 -0.18 0.12 0.21 -0.04 2.15 2.27 2jxfA30 GLN 23 HB3 -0.09 -0.01 -0.02 -0.04 2.02 1.86 2jxfA30 GLN 23 HG2 -0.13 -0.01 0.03 -0.04 2.40 2.25 2jxfA30 GLN 23 HG3 -0.18 -0.04 -0.02 -0.04 2.39 2.11 2jxfA30 GLN 23 HE21 -0.06 -0.00 -0.02 -0.04 6.97 6.84 2jxfA30 GLN 23 HE22 -0.04 -0.02 -0.01 -0.04 7.69 7.59 2jxfA30 TYR 24 H 0.02 0.54 -0.30 -0.55 8.29 8.01 2jxfA30 TYR 24 HA -0.07 -0.01 0.44 -0.75 4.56 4.16 2jxfA30 TYR 24 HB2 -0.09 0.01 0.14 -0.04 3.06 3.08 2jxfA30 TYR 24 HB3 -0.10 0.14 0.26 -0.04 2.98 3.24 2jxfA30 TYR 24 HD2 -0.06 0.02 -0.02 -0.04 7.15 7.06 2jxfA30 TYR 24 HE2 -0.03 -0.01 -0.03 -0.04 6.85 6.73 2jxfA30 LEU 25 H 0.01 0.71 0.01 -0.55 8.37 8.56 2jxfA30 LEU 25 HA -0.24 -0.05 0.16 -0.75 4.35 3.47 2jxfA30 LEU 25 HB2 -0.05 0.13 0.17 -0.04 1.64 1.85 2jxfA30 LEU 25 HB3 -0.07 0.06 -0.06 -0.04 1.64 1.52 2jxfA30 LEU 25 HG -0.05 -0.12 -0.12 -0.04 1.64 1.31 2jxfA30 LEU 25 HD13 0.11 -0.02 -0.02 -0.04 0.93 0.96 2jxfA30 LEU 25 HD23 -0.02 0.05 0.02 -0.04 0.89 0.89 2jxfA30 ALA 26 H -0.10 0.62 -0.25 -0.55 8.40 8.13 2jxfA30 ALA 26 HA -0.07 -0.01 0.36 -0.75 4.34 3.86 2jxfA30 ALA 26 HB3 -0.07 0.02 0.09 -0.04 1.41 1.41 2jxfA30 GLY 27 H -0.14 0.32 -0.41 -0.55 8.43 7.65 2jxfA30 GLY 27 HA2 -0.08 0.07 0.71 -0.51 4.01 4.20 2jxfA30 GLY 27 HA3 -0.11 -0.01 0.30 -0.51 4.01 3.69 2jxfA30 LEU 28 H -0.31 0.60 0.02 -0.55 8.37 8.13 2jxfA30 LEU 28 HA -0.18 0.08 0.63 -0.75 4.35 4.12 2jxfA30 LEU 28 HB2 -0.74 0.05 0.07 -0.04 1.64 0.98 2jxfA30 LEU 28 HB3 -0.61 -0.04 -0.01 -0.04 1.64 0.94 2jxfA30 LEU 28 HG -0.17 0.00 0.12 -0.04 1.64 1.56 2jxfA30 LEU 28 HD13 -0.18 -0.01 -0.00 -0.04 0.93 0.70 2jxfA30 LEU 28 HD23 -0.12 -0.04 0.04 -0.04 0.89 0.73 2jxfA30 SER 29 H -0.12 0.22 -0.63 -0.55 8.46 7.38 2jxfA30 SER 29 HA -0.07 0.03 0.30 -0.75 4.49 4.00 2jxfA30 SER 29 HB2 -0.06 0.01 -0.09 -0.04 3.95 3.77 2jxfA30 SER 29 HB3 -0.07 0.11 -0.00 -0.04 3.93 3.92 2jxfA30 THR 30 H -0.06 0.19 0.23 -0.55 8.28 8.09 2jxfA30 THR 30 HA -0.04 0.20 0.63 -0.75 4.39 4.43 2jxfA30 THR 30 HB -0.03 0.01 -0.20 -0.04 4.32 4.06 2jxfA30 THR 30 HG23 -0.02 -0.00 0.06 -0.04 1.22 1.22