============================================================================= 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 -17.235 2.463 0.361 -99.200 -91.000 TRP6 4 1.020 -15.531 3.629 1.579 -99.200 -91.000 PHE 10 1.000 -5.986 1.608 -3.207 -99.200 -91.000 TRP 11 1.040 -7.356 2.870 3.286 -99.200 -91.000 TRP6 11 1.020 -6.964 3.155 5.633 -99.200 -91.000 HIS 14 0.900 -2.125 3.915 -2.350 -99.200 -91.000 TRP 16 1.040 3.632 -4.051 3.497 -99.200 -91.000 TRP6 16 1.020 4.338 -3.096 5.580 -99.200 -91.000 PHE 18 1.000 4.313 6.609 2.539 -99.200 -91.000 TYR 24 0.840 14.256 1.185 -5.170 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jxfA13 GLN 1 HA 0.07 -0.17 0.23 -0.75 4.36 3.73 2jxfA13 GLN 1 HB2 0.00 0.03 0.07 -0.04 2.15 2.21 2jxfA13 GLN 1 HB3 0.03 0.03 0.03 -0.04 2.02 2.06 2jxfA13 GLN 1 HG2 0.05 -0.13 0.05 -0.04 2.40 2.33 2jxfA13 GLN 1 HG3 0.01 0.04 0.02 -0.04 2.39 2.42 2jxfA13 GLN 1 HE21 0.02 0.03 -0.01 -0.04 6.97 6.96 2jxfA13 GLN 1 HE22 0.03 0.02 -0.03 -0.04 7.69 7.66 2jxfA13 THR 2 H 0.17 -0.08 0.02 -0.55 8.28 7.85 2jxfA13 THR 2 HA 0.05 0.20 0.53 -0.75 4.39 4.42 2jxfA13 THR 2 HB 0.06 0.28 -0.03 -0.04 4.32 4.59 2jxfA13 THR 2 HG23 0.16 0.00 -0.03 -0.04 1.22 1.31 2jxfA13 ASN 3 H 0.02 0.25 0.15 -0.55 8.53 8.40 2jxfA13 ASN 3 HA -0.01 0.13 0.52 -0.75 4.76 4.65 2jxfA13 ASN 3 HB2 -0.07 0.05 0.15 -0.04 2.88 2.97 2jxfA13 ASN 3 HB3 -0.19 0.04 0.03 -0.04 2.79 2.64 2jxfA13 ASN 3 HD21 -0.14 -0.12 0.13 -0.04 7.03 6.87 2jxfA13 ASN 3 HD22 -0.10 0.07 0.04 -0.04 7.74 7.70 2jxfA13 TRP 4 H 0.20 0.04 -0.37 -0.55 7.97 7.29 2jxfA13 TRP 4 HA -0.03 0.10 0.40 -0.75 4.62 4.34 2jxfA13 TRP 4 HB2 -0.03 -0.10 0.10 -0.04 3.23 3.16 2jxfA13 TRP 4 HB3 -0.04 0.09 -0.02 -0.04 3.23 3.21 2jxfA13 TRP 4 HD1 -0.03 -0.03 0.02 -0.04 7.22 7.14 2jxfA13 TRP 4 HE1 -0.03 0.05 -0.00 -0.04 10.20 10.17 2jxfA13 TRP 4 HE3 -0.10 -0.05 0.01 -0.04 7.59 7.41 2jxfA13 TRP 4 HZ2 -0.04 0.03 -0.01 -0.04 7.44 7.39 2jxfA13 TRP 4 HZ3 -0.20 0.02 -0.02 -0.04 7.13 6.89 2jxfA13 TRP 4 HH2 -0.07 0.03 -0.01 -0.04 7.19 7.10 2jxfA13 GLN 5 H 0.19 0.19 -0.16 -0.55 8.47 8.14 2jxfA13 GLN 5 HA 0.12 0.07 0.37 -0.75 4.36 4.16 2jxfA13 GLN 5 HB2 0.06 0.05 -0.02 -0.04 2.15 2.20 2jxfA13 GLN 5 HB3 0.07 0.04 0.10 -0.04 2.02 2.19 2jxfA13 GLN 5 HG2 0.08 0.09 0.12 -0.04 2.40 2.65 2jxfA13 GLN 5 HG3 0.06 -0.27 0.08 -0.04 2.39 2.22 2jxfA13 GLN 5 HE21 0.04 0.03 0.01 -0.04 6.97 7.00 2jxfA13 GLN 5 HE22 0.03 0.00 -0.01 -0.04 7.69 7.67 2jxfA13 LYS 6 H 0.06 0.14 -0.36 -0.55 8.42 7.71 2jxfA13 LYS 6 HA 0.07 0.05 0.44 -0.75 4.32 4.13 2jxfA13 LYS 6 HB2 -0.01 0.05 0.19 -0.04 1.87 2.07 2jxfA13 LYS 6 HB3 -0.02 0.02 0.01 -0.04 1.79 1.76 2jxfA13 LYS 6 HG2 0.00 0.03 0.04 -0.04 1.46 1.49 2jxfA13 LYS 6 HG3 0.04 -0.00 0.06 -0.04 1.46 1.51 2jxfA13 LYS 6 HD2 0.03 -0.08 0.01 -0.04 1.69 1.61 2jxfA13 LYS 6 HD3 0.01 0.00 0.03 -0.04 1.68 1.68 2jxfA13 LYS 6 HE2 0.02 0.02 -0.01 -0.04 2.99 2.98 2jxfA13 LYS 6 HE3 0.02 0.02 0.00 -0.04 2.99 2.98 2jxfA13 LEU 7 H 0.01 0.45 -0.10 -0.55 8.37 8.18 2jxfA13 LEU 7 HA 0.12 0.02 0.44 -0.75 4.35 4.18 2jxfA13 LEU 7 HB2 -0.28 0.01 0.11 -0.04 1.64 1.44 2jxfA13 LEU 7 HB3 -0.09 0.12 0.20 -0.04 1.64 1.83 2jxfA13 LEU 7 HG 0.20 -0.05 0.08 -0.04 1.64 1.83 2jxfA13 LEU 7 HD13 -0.46 -0.00 -0.00 -0.04 0.93 0.43 2jxfA13 LEU 7 HD23 -0.09 0.01 -0.14 -0.04 0.89 0.63 2jxfA13 GLU 8 H 0.16 0.57 -0.15 -0.55 8.60 8.63 2jxfA13 GLU 8 HA 0.13 0.02 0.43 -0.75 4.29 4.12 2jxfA13 GLU 8 HB2 0.12 0.17 0.22 -0.04 2.09 2.56 2jxfA13 GLU 8 HB3 0.08 -0.01 0.03 -0.04 1.99 2.05 2jxfA13 GLU 8 HG2 0.02 -0.01 0.01 -0.04 2.34 2.33 2jxfA13 GLU 8 HG3 0.19 -0.02 0.00 -0.04 2.34 2.48 2jxfA13 VAL 9 H 0.15 0.46 -0.09 -0.55 8.24 8.21 2jxfA13 VAL 9 HA 0.12 0.02 0.43 -0.75 4.13 3.95 2jxfA13 VAL 9 HB 0.13 0.11 0.21 -0.04 2.12 2.53 2jxfA13 VAL 9 HG13 0.09 -0.01 -0.05 -0.04 0.97 0.96 2jxfA13 VAL 9 HG23 0.08 0.05 0.07 -0.04 0.95 1.11 2jxfA13 PHE 10 H 0.31 0.54 -0.17 -0.55 8.34 8.46 2jxfA13 PHE 10 HA 0.11 -0.02 0.41 -0.75 4.62 4.37 2jxfA13 PHE 10 HB2 0.06 0.00 0.11 -0.04 3.15 3.28 2jxfA13 PHE 10 HB3 0.09 0.05 0.29 -0.04 3.06 3.45 2jxfA13 PHE 10 HD2 0.11 0.06 0.01 -0.04 7.28 7.42 2jxfA13 PHE 10 HE2 -0.05 0.01 -0.03 -0.04 7.38 7.27 2jxfA13 PHE 10 HZ -0.67 0.01 -0.03 -0.04 7.32 6.59 2jxfA13 TRP 11 H 0.47 0.71 -0.18 -0.55 7.97 8.43 2jxfA13 TRP 11 HA -0.13 -0.03 0.38 -0.75 4.62 4.09 2jxfA13 TRP 11 HB2 0.13 0.21 0.31 -0.04 3.23 3.83 2jxfA13 TRP 11 HB3 0.05 -0.01 0.13 -0.04 3.23 3.36 2jxfA13 TRP 11 HD1 0.17 0.00 0.04 -0.04 7.22 7.39 2jxfA13 TRP 11 HE1 0.09 -0.01 0.00 -0.04 10.20 10.24 2jxfA13 TRP 11 HE3 0.04 0.02 -0.04 -0.04 7.59 7.57 2jxfA13 TRP 11 HZ2 0.06 -0.00 -0.00 -0.04 7.44 7.45 2jxfA13 TRP 11 HZ3 0.03 0.00 -0.01 -0.04 7.13 7.11 2jxfA13 TRP 11 HH2 0.04 0.00 -0.01 -0.04 7.19 7.18 2jxfA13 ALA 12 H 0.23 0.40 -0.11 -0.55 8.40 8.38 2jxfA13 ALA 12 HA 0.00 0.03 0.49 -0.75 4.34 4.11 2jxfA13 ALA 12 HB3 0.05 0.03 0.11 -0.04 1.41 1.55 2jxfA13 LYS 13 H 0.03 0.41 -0.13 -0.55 8.42 8.18 2jxfA13 LYS 13 HA 0.10 0.01 0.43 -0.75 4.32 4.11 2jxfA13 LYS 13 HB2 0.02 0.10 0.26 -0.04 1.87 2.21 2jxfA13 LYS 13 HB3 0.06 -0.04 0.04 -0.04 1.79 1.81 2jxfA13 LYS 13 HG2 0.07 -0.04 0.05 -0.04 1.46 1.50 2jxfA13 LYS 13 HG3 0.07 0.11 0.11 -0.04 1.46 1.70 2jxfA13 LYS 13 HD2 0.12 -0.01 -0.10 -0.04 1.69 1.66 2jxfA13 LYS 13 HD3 0.09 -0.03 -0.01 -0.04 1.68 1.69 2jxfA13 LYS 13 HE2 0.07 0.01 0.00 -0.04 2.99 3.03 2jxfA13 LYS 13 HE3 0.08 -0.04 -0.04 -0.04 2.99 2.95 2jxfA13 HIS 14 H -0.26 0.96 0.03 -0.55 8.41 8.60 2jxfA13 HIS 14 HA -0.19 0.00 0.42 -0.75 4.63 4.11 2jxfA13 HIS 14 HB2 -1.55 -0.01 0.08 -0.04 3.26 1.75 2jxfA13 HIS 14 HB3 -0.79 0.10 0.12 -0.04 3.20 2.60 2jxfA13 HIS 14 HD2 -0.26 0.02 -0.12 -0.04 6.97 6.56 2jxfA13 HIS 14 HE1 0.11 -0.00 -0.01 -0.04 7.75 7.80 2jxfA13 MET 15 H -0.16 0.59 -0.12 -0.55 8.47 8.23 2jxfA13 MET 15 HA -0.15 -0.00 0.45 -0.75 4.52 4.06 2jxfA13 MET 15 HB2 -0.21 0.29 0.31 -0.04 2.15 2.51 2jxfA13 MET 15 HB3 -0.01 -0.02 0.05 -0.04 2.03 2.01 2jxfA13 MET 15 HG2 -0.47 -0.02 0.07 -0.04 2.63 2.17 2jxfA13 MET 15 HG3 -0.57 -0.02 0.03 -0.04 2.56 1.96 2jxfA13 MET 15 HE3 -0.35 -0.00 0.01 -0.04 2.10 1.72 2jxfA13 TRP 16 H 0.21 0.79 -0.05 -0.55 7.97 8.37 2jxfA13 TRP 16 HA -0.03 -0.01 0.47 -0.75 4.62 4.30 2jxfA13 TRP 16 HB2 -0.04 0.18 0.19 -0.04 3.23 3.53 2jxfA13 TRP 16 HB3 -0.04 0.05 0.09 -0.04 3.23 3.29 2jxfA13 TRP 16 HD1 -0.01 0.01 -0.01 -0.04 7.22 7.16 2jxfA13 TRP 16 HE1 -0.01 0.00 -0.01 -0.04 10.20 10.15 2jxfA13 TRP 16 HE3 -0.01 0.00 -0.03 -0.04 7.59 7.51 2jxfA13 TRP 16 HZ2 -0.00 0.01 -0.01 -0.04 7.44 7.40 2jxfA13 TRP 16 HZ3 0.00 0.00 -0.00 -0.04 7.13 7.09 2jxfA13 TRP 16 HH2 0.00 0.01 -0.00 -0.04 7.19 7.15 2jxfA13 ASN 17 H 0.03 0.49 -0.37 -0.55 8.53 8.14 2jxfA13 ASN 17 HA -0.10 -0.02 0.43 -0.75 4.76 4.31 2jxfA13 ASN 17 HB2 -0.06 0.23 0.23 -0.04 2.88 3.24 2jxfA13 ASN 17 HB3 -0.18 0.08 0.10 -0.04 2.79 2.74 2jxfA13 ASN 17 HD21 -0.09 -0.00 -0.07 -0.04 7.03 6.83 2jxfA13 ASN 17 HD22 -0.05 -0.01 0.00 -0.04 7.74 7.64 2jxfA13 PHE 18 H -0.01 0.46 -0.27 -0.55 8.34 7.96 2jxfA13 PHE 18 HA -0.17 -0.01 0.43 -0.75 4.62 4.12 2jxfA13 PHE 18 HB2 -0.22 0.01 0.17 -0.04 3.15 3.07 2jxfA13 PHE 18 HB3 -0.14 0.29 0.26 -0.04 3.06 3.43 2jxfA13 PHE 18 HD2 -0.10 0.02 -0.02 -0.04 7.28 7.14 2jxfA13 PHE 18 HE2 -0.05 -0.01 -0.01 -0.04 7.38 7.27 2jxfA13 PHE 18 HZ -0.04 -0.01 -0.01 -0.04 7.32 7.23 2jxfA13 ILE 19 H -0.06 0.39 -0.17 -0.55 8.25 7.86 2jxfA13 ILE 19 HA -0.31 0.01 0.46 -0.75 4.18 3.57 2jxfA13 ILE 19 HB -0.57 0.12 0.26 -0.04 1.89 1.66 2jxfA13 ILE 19 HG12 -0.09 -0.02 0.03 -0.04 1.49 1.37 2jxfA13 ILE 19 HG13 -0.03 -0.03 0.03 -0.04 1.21 1.14 2jxfA13 ILE 19 HG23 -1.09 -0.01 -0.07 -0.04 0.93 -0.29 2jxfA13 ILE 19 HD13 0.31 -0.01 -0.00 -0.04 0.88 1.14 2jxfA13 SER 20 H -0.41 0.76 -0.02 -0.55 8.46 8.24 2jxfA13 SER 20 HA -0.32 -0.02 0.37 -0.75 4.49 3.77 2jxfA13 SER 20 HB2 -0.21 0.09 0.24 -0.04 3.95 4.04 2jxfA13 SER 20 HB3 -0.17 -0.04 0.01 -0.04 3.93 3.69 2jxfA13 GLY 21 H -0.22 0.59 -0.24 -0.55 8.43 8.02 2jxfA13 GLY 21 HA2 -0.05 0.01 0.44 -0.51 4.01 3.90 2jxfA13 GLY 21 HA3 -0.14 0.06 0.33 -0.51 4.01 3.75 2jxfA13 ILE 22 H -0.33 0.48 -0.06 -0.55 8.25 7.79 2jxfA13 ILE 22 HA -0.18 -0.01 0.42 -0.75 4.18 3.65 2jxfA13 ILE 22 HB -0.33 0.11 0.21 -0.04 1.89 1.84 2jxfA13 ILE 22 HG12 -0.31 -0.05 0.04 -0.04 1.49 1.13 2jxfA13 ILE 22 HG13 -0.54 0.01 0.11 -0.04 1.21 0.75 2jxfA13 ILE 22 HG23 -0.17 -0.02 -0.06 -0.04 0.93 0.64 2jxfA13 ILE 22 HD13 -0.91 -0.02 -0.01 -0.04 0.88 -0.09 2jxfA13 GLN 23 H -0.21 0.74 -0.12 -0.55 8.47 8.33 2jxfA13 GLN 23 HA -0.12 -0.02 0.35 -0.75 4.36 3.82 2jxfA13 GLN 23 HB2 -0.24 0.18 0.09 -0.04 2.15 2.15 2jxfA13 GLN 23 HB3 -0.12 0.07 0.01 -0.04 2.02 1.93 2jxfA13 GLN 23 HG2 -0.14 -0.05 -0.05 -0.04 2.40 2.12 2jxfA13 GLN 23 HG3 -0.09 -0.01 -0.01 -0.04 2.39 2.23 2jxfA13 GLN 23 HE21 -0.09 0.02 0.02 -0.04 6.97 6.89 2jxfA13 GLN 23 HE22 -0.09 -0.03 -0.02 -0.04 7.69 7.51 2jxfA13 TYR 24 H 0.01 0.41 -0.34 -0.55 8.29 7.83 2jxfA13 TYR 24 HA -0.08 0.26 0.55 -0.75 4.56 4.54 2jxfA13 TYR 24 HB2 -0.09 -0.02 0.11 -0.04 3.06 3.02 2jxfA13 TYR 24 HB3 -0.11 0.17 0.25 -0.04 2.98 3.24 2jxfA13 TYR 24 HD2 -0.07 0.09 -0.00 -0.04 7.15 7.13 2jxfA13 TYR 24 HE2 -0.04 -0.01 -0.02 -0.04 6.85 6.73 2jxfA13 LEU 25 H -0.08 0.60 0.02 -0.55 8.37 8.36 2jxfA13 LEU 25 HA -0.44 -0.03 0.47 -0.75 4.35 3.59 2jxfA13 LEU 25 HB2 -0.11 0.21 0.22 -0.04 1.64 1.91 2jxfA13 LEU 25 HB3 -0.14 -0.02 0.03 -0.04 1.64 1.47 2jxfA13 LEU 25 HG -0.17 -0.04 0.12 -0.04 1.64 1.52 2jxfA13 LEU 25 HD13 0.04 -0.01 0.00 -0.04 0.93 0.92 2jxfA13 LEU 25 HD23 -0.08 -0.02 0.03 -0.04 0.89 0.78 2jxfA13 ALA 26 H -0.16 0.37 -0.66 -0.55 8.40 7.41 2jxfA13 ALA 26 HA -0.11 0.02 0.46 -0.75 4.34 3.97 2jxfA13 ALA 26 HB3 -0.09 0.04 0.12 -0.04 1.41 1.43 2jxfA13 GLY 27 H -0.18 0.41 -0.57 -0.55 8.43 7.55 2jxfA13 GLY 27 HA2 -0.11 -0.02 0.27 -0.51 4.01 3.63 2jxfA13 GLY 27 HA3 -0.09 0.12 0.72 -0.51 4.01 4.25 2jxfA13 LEU 28 H -0.32 0.16 0.08 -0.55 8.37 7.74 2jxfA13 LEU 28 HA -0.40 0.07 0.37 -0.75 4.35 3.63 2jxfA13 LEU 28 HB2 -0.14 -0.11 -0.19 -0.04 1.64 1.16 2jxfA13 LEU 28 HB3 -0.06 0.09 0.13 -0.04 1.64 1.76 2jxfA13 LEU 28 HG 0.11 0.05 0.06 -0.04 1.64 1.82 2jxfA13 LEU 28 HD13 -0.03 -0.02 0.01 -0.04 0.93 0.85 2jxfA13 LEU 28 HD23 0.03 -0.02 0.03 -0.04 0.89 0.89 2jxfA13 SER 29 H -0.11 0.17 -0.23 -0.55 8.46 7.75 2jxfA13 SER 29 HA -0.02 0.06 0.51 -0.75 4.49 4.28 2jxfA13 SER 29 HB2 -0.05 0.28 0.05 -0.04 3.95 4.19 2jxfA13 SER 29 HB3 -0.03 -0.12 0.01 -0.04 3.93 3.74 2jxfA13 THR 30 H 0.00 0.10 0.05 -0.55 8.28 7.88 2jxfA13 THR 30 HA 0.01 0.00 0.17 -0.75 4.39 3.82 2jxfA13 THR 30 HB 0.00 0.21 -0.03 -0.04 4.32 4.46 2jxfA13 THR 30 HG23 -0.01 -0.02 0.00 -0.04 1.22 1.16