============================================================================= 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 -18.443 1.665 -0.345 -99.200 -91.000 TRP6 4 1.020 -17.468 2.747 -2.251 -99.200 -91.000 PHE 10 1.000 -6.604 -0.841 -4.393 -99.200 -91.000 TRP 11 1.040 -7.131 4.442 -0.383 -99.200 -91.000 TRP6 11 1.020 -5.061 5.267 -1.272 -99.200 -91.000 HIS 14 0.900 -2.181 2.004 -4.702 -99.200 -91.000 TRP 16 1.040 2.744 -0.654 5.442 -99.200 -91.000 TRP6 16 1.020 2.757 1.391 6.695 -99.200 -91.000 PHE 18 1.000 3.583 7.368 -2.507 -99.200 -91.000 TYR 24 0.840 14.083 -2.917 -1.845 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jxfA16 GLN 1 HA 0.15 -0.17 0.23 -0.75 4.36 3.82 2jxfA16 GLN 1 HB2 0.07 0.02 0.06 -0.04 2.15 2.27 2jxfA16 GLN 1 HB3 0.04 0.05 0.07 -0.04 2.02 2.15 2jxfA16 GLN 1 HG2 0.09 -0.24 -0.04 -0.04 2.40 2.17 2jxfA16 GLN 1 HG3 0.07 0.02 0.00 -0.04 2.39 2.44 2jxfA16 GLN 1 HE21 0.04 0.00 -0.02 -0.04 6.97 6.95 2jxfA16 GLN 1 HE22 0.02 0.04 -0.03 -0.04 7.69 7.68 2jxfA16 THR 2 H 0.04 -0.13 0.04 -0.55 8.28 7.68 2jxfA16 THR 2 HA -0.06 0.27 0.74 -0.75 4.39 4.59 2jxfA16 THR 2 HB -0.26 -0.16 0.18 -0.04 4.32 4.04 2jxfA16 THR 2 HG23 -0.15 0.04 0.03 -0.04 1.22 1.10 2jxfA16 ASN 3 H -0.46 0.22 0.18 -0.55 8.53 7.92 2jxfA16 ASN 3 HA -0.15 0.19 0.68 -0.75 4.76 4.73 2jxfA16 ASN 3 HB2 -0.63 0.03 0.11 -0.04 2.88 2.34 2jxfA16 ASN 3 HB3 -0.30 0.04 0.12 -0.04 2.79 2.61 2jxfA16 ASN 3 HD21 -0.33 -0.00 0.05 -0.04 7.03 6.71 2jxfA16 ASN 3 HD22 -0.18 0.07 -0.00 -0.04 7.74 7.58 2jxfA16 TRP 4 H -0.29 0.02 -0.10 -0.55 7.97 7.06 2jxfA16 TRP 4 HA 0.04 0.15 0.48 -0.75 4.62 4.53 2jxfA16 TRP 4 HB2 0.02 -0.10 0.15 -0.04 3.23 3.27 2jxfA16 TRP 4 HB3 0.04 0.11 0.03 -0.04 3.23 3.37 2jxfA16 TRP 4 HD1 0.01 0.04 0.06 -0.04 7.22 7.29 2jxfA16 TRP 4 HE1 0.01 0.07 0.02 -0.04 10.20 10.26 2jxfA16 TRP 4 HE3 0.03 -0.02 0.00 -0.04 7.59 7.56 2jxfA16 TRP 4 HZ2 0.00 0.05 0.00 -0.04 7.44 7.45 2jxfA16 TRP 4 HZ3 0.00 0.03 -0.02 -0.04 7.13 7.11 2jxfA16 TRP 4 HH2 -0.00 0.04 -0.01 -0.04 7.19 7.18 2jxfA16 GLN 5 H 0.21 0.09 -0.10 -0.55 8.47 8.13 2jxfA16 GLN 5 HA 0.14 0.08 0.36 -0.75 4.36 4.19 2jxfA16 GLN 5 HB2 0.09 0.00 0.06 -0.04 2.15 2.26 2jxfA16 GLN 5 HB3 0.07 0.09 -0.06 -0.04 2.02 2.08 2jxfA16 GLN 5 HG2 0.10 -0.01 0.05 -0.04 2.40 2.49 2jxfA16 GLN 5 HG3 0.09 0.02 0.03 -0.04 2.39 2.49 2jxfA16 GLN 5 HE21 0.06 -0.06 0.01 -0.04 6.97 6.94 2jxfA16 GLN 5 HE22 0.04 0.04 -0.01 -0.04 7.69 7.71 2jxfA16 LYS 6 H 0.06 0.09 -0.53 -0.55 8.42 7.48 2jxfA16 LYS 6 HA 0.07 0.07 0.40 -0.75 4.32 4.10 2jxfA16 LYS 6 HB2 -0.03 0.11 0.16 -0.04 1.87 2.06 2jxfA16 LYS 6 HB3 -0.01 0.02 0.05 -0.04 1.79 1.80 2jxfA16 LYS 6 HG2 0.01 0.00 0.03 -0.04 1.46 1.45 2jxfA16 LYS 6 HG3 -0.01 0.12 0.13 -0.04 1.46 1.66 2jxfA16 LYS 6 HD2 -0.08 -0.05 0.03 -0.04 1.69 1.55 2jxfA16 LYS 6 HD3 -0.04 -0.00 0.02 -0.04 1.68 1.62 2jxfA16 LYS 6 HE2 -0.02 -0.01 0.00 -0.04 2.99 2.92 2jxfA16 LYS 6 HE3 -0.05 0.04 -0.03 -0.04 2.99 2.92 2jxfA16 LEU 7 H 0.13 0.49 -0.15 -0.55 8.37 8.29 2jxfA16 LEU 7 HA 0.23 0.01 0.47 -0.75 4.35 4.31 2jxfA16 LEU 7 HB2 0.15 0.07 0.19 -0.04 1.64 2.01 2jxfA16 LEU 7 HB3 0.36 0.09 0.25 -0.04 1.64 2.30 2jxfA16 LEU 7 HG 0.29 -0.06 0.08 -0.04 1.64 1.91 2jxfA16 LEU 7 HD13 0.15 -0.00 0.01 -0.04 0.93 1.05 2jxfA16 LEU 7 HD23 0.31 0.01 -0.12 -0.04 0.89 1.05 2jxfA16 GLU 8 H 0.24 0.67 -0.08 -0.55 8.60 8.89 2jxfA16 GLU 8 HA 0.30 0.01 0.41 -0.75 4.29 4.25 2jxfA16 GLU 8 HB2 0.15 0.12 0.21 -0.04 2.09 2.53 2jxfA16 GLU 8 HB3 0.11 -0.01 0.02 -0.04 1.99 2.07 2jxfA16 GLU 8 HG2 0.11 0.00 0.01 -0.04 2.34 2.42 2jxfA16 GLU 8 HG3 0.22 -0.01 0.00 -0.04 2.34 2.51 2jxfA16 VAL 9 H 0.16 0.51 -0.17 -0.55 8.24 8.19 2jxfA16 VAL 9 HA 0.09 0.01 0.43 -0.75 4.13 3.91 2jxfA16 VAL 9 HB 0.12 0.14 0.19 -0.04 2.12 2.54 2jxfA16 VAL 9 HG13 0.08 -0.01 -0.05 -0.04 0.97 0.95 2jxfA16 VAL 9 HG23 0.07 0.02 0.06 -0.04 0.95 1.06 2jxfA16 PHE 10 H 0.30 0.47 -0.19 -0.55 8.34 8.37 2jxfA16 PHE 10 HA 0.10 -0.00 0.41 -0.75 4.62 4.38 2jxfA16 PHE 10 HB2 0.04 0.00 0.13 -0.04 3.15 3.28 2jxfA16 PHE 10 HB3 0.06 0.08 0.32 -0.04 3.06 3.48 2jxfA16 PHE 10 HD2 -0.04 0.02 0.05 -0.04 7.28 7.27 2jxfA16 PHE 10 HE2 -0.23 -0.00 -0.02 -0.04 7.38 7.09 2jxfA16 PHE 10 HZ -0.29 0.00 -0.02 -0.04 7.32 6.97 2jxfA16 TRP 11 H 0.34 0.88 -0.02 -0.55 7.97 8.62 2jxfA16 TRP 11 HA -0.37 -0.03 0.40 -0.75 4.62 3.87 2jxfA16 TRP 11 HB2 0.07 0.24 0.20 -0.04 3.23 3.69 2jxfA16 TRP 11 HB3 -0.01 0.04 0.09 -0.04 3.23 3.31 2jxfA16 TRP 11 HD1 0.05 -0.02 -0.03 -0.04 7.22 7.18 2jxfA16 TRP 11 HE1 -0.00 -0.00 -0.01 -0.04 10.20 10.14 2jxfA16 TRP 11 HE3 -0.08 -0.14 0.21 -0.04 7.59 7.54 2jxfA16 TRP 11 HZ2 -0.05 0.01 -0.01 -0.04 7.44 7.36 2jxfA16 TRP 11 HZ3 0.11 -0.00 -0.07 -0.04 7.13 7.13 2jxfA16 TRP 11 HH2 -0.08 0.02 -0.01 -0.04 7.19 7.08 2jxfA16 ALA 12 H 0.20 0.63 -0.11 -0.55 8.40 8.57 2jxfA16 ALA 12 HA 0.02 -0.01 0.41 -0.75 4.34 4.00 2jxfA16 ALA 12 HB3 -0.03 0.05 0.13 -0.04 1.41 1.51 2jxfA16 LYS 13 H 0.10 0.52 -0.15 -0.55 8.42 8.34 2jxfA16 LYS 13 HA 0.17 -0.01 0.43 -0.75 4.32 4.15 2jxfA16 LYS 13 HB2 0.10 0.02 0.14 -0.04 1.87 2.09 2jxfA16 LYS 13 HB3 0.09 0.16 0.22 -0.04 1.79 2.22 2jxfA16 LYS 13 HG2 0.11 -0.01 0.00 -0.04 1.46 1.53 2jxfA16 LYS 13 HG3 0.10 -0.02 -0.16 -0.04 1.46 1.34 2jxfA16 LYS 13 HD2 0.10 -0.02 0.01 -0.04 1.69 1.75 2jxfA16 LYS 13 HD3 0.14 -0.03 0.08 -0.04 1.68 1.83 2jxfA16 LYS 13 HE2 0.09 0.02 0.01 -0.04 2.99 3.07 2jxfA16 LYS 13 HE3 0.08 -0.00 0.00 -0.04 2.99 3.03 2jxfA16 HIS 14 H 0.09 0.66 -0.07 -0.55 8.41 8.54 2jxfA16 HIS 14 HA 0.03 -0.01 0.42 -0.75 4.63 4.32 2jxfA16 HIS 14 HB2 -0.67 0.12 0.13 -0.04 3.26 2.80 2jxfA16 HIS 14 HB3 0.12 0.07 0.22 -0.04 3.20 3.57 2jxfA16 HIS 14 HD2 0.22 0.01 -0.16 -0.04 6.97 7.00 2jxfA16 HIS 14 HE1 0.01 -0.00 -0.00 -0.04 7.75 7.71 2jxfA16 MET 15 H 0.45 0.90 0.03 -0.55 8.47 9.31 2jxfA16 MET 15 HA 0.32 0.00 0.43 -0.75 4.52 4.51 2jxfA16 MET 15 HB2 -0.00 0.13 0.14 -0.04 2.15 2.38 2jxfA16 MET 15 HB3 0.15 0.04 0.11 -0.04 2.03 2.29 2jxfA16 MET 15 HG2 -0.02 -0.01 -0.02 -0.04 2.63 2.53 2jxfA16 MET 15 HG3 0.08 -0.03 0.06 -0.04 2.56 2.63 2jxfA16 MET 15 HE3 -0.17 -0.00 0.00 -0.04 2.10 1.89 2jxfA16 TRP 16 H 0.40 0.76 -0.08 -0.55 7.97 8.51 2jxfA16 TRP 16 HA 0.04 -0.01 0.47 -0.75 4.62 4.37 2jxfA16 TRP 16 HB2 0.03 0.29 0.21 -0.04 3.23 3.72 2jxfA16 TRP 16 HB3 0.03 0.01 0.07 -0.04 3.23 3.30 2jxfA16 TRP 16 HD1 0.01 0.01 0.00 -0.04 7.22 7.20 2jxfA16 TRP 16 HE1 0.01 0.01 0.01 -0.04 10.20 10.18 2jxfA16 TRP 16 HE3 0.02 0.00 -0.10 -0.04 7.59 7.47 2jxfA16 TRP 16 HZ2 0.00 0.01 -0.00 -0.04 7.44 7.41 2jxfA16 TRP 16 HZ3 -0.00 0.01 -0.03 -0.04 7.13 7.07 2jxfA16 TRP 16 HH2 -0.00 0.01 -0.01 -0.04 7.19 7.15 2jxfA16 ASN 17 H 0.21 0.61 -0.25 -0.55 8.53 8.55 2jxfA16 ASN 17 HA 0.01 -0.07 0.52 -0.75 4.76 4.47 2jxfA16 ASN 17 HB2 0.05 0.23 0.22 -0.04 2.88 3.34 2jxfA16 ASN 17 HB3 -0.03 0.13 0.16 -0.04 2.79 3.01 2jxfA16 ASN 17 HD21 -0.07 0.03 0.01 -0.04 7.03 6.96 2jxfA16 ASN 17 HD22 -0.01 -0.02 0.01 -0.04 7.74 7.68 2jxfA16 PHE 18 H 0.22 0.49 -0.20 -0.55 8.34 8.30 2jxfA16 PHE 18 HA -0.02 -0.00 0.41 -0.75 4.62 4.25 2jxfA16 PHE 18 HB2 0.06 0.05 0.16 -0.04 3.15 3.38 2jxfA16 PHE 18 HB3 0.07 0.20 0.14 -0.04 3.06 3.43 2jxfA16 PHE 18 HD2 0.03 0.01 -0.01 -0.04 7.28 7.27 2jxfA16 PHE 18 HE2 0.04 -0.01 0.02 -0.04 7.38 7.38 2jxfA16 PHE 18 HZ 0.04 -0.01 0.02 -0.04 7.32 7.33 2jxfA16 ILE 19 H -0.04 0.24 -0.62 -0.55 8.25 7.28 2jxfA16 ILE 19 HA -0.22 0.14 0.83 -0.75 4.18 4.17 2jxfA16 ILE 19 HB -0.22 0.12 0.18 -0.04 1.89 1.93 2jxfA16 ILE 19 HG12 -0.06 -0.03 -0.01 -0.04 1.49 1.34 2jxfA16 ILE 19 HG13 -0.10 -0.01 0.04 -0.04 1.21 1.10 2jxfA16 ILE 19 HG23 -0.90 -0.02 -0.05 -0.04 0.93 -0.08 2jxfA16 ILE 19 HD13 0.23 0.05 -0.22 -0.04 0.88 0.89 2jxfA16 SER 20 H -0.32 0.90 0.29 -0.55 8.46 8.78 2jxfA16 SER 20 HA -0.26 0.02 0.55 -0.75 4.49 4.04 2jxfA16 SER 20 HB2 -0.18 0.06 0.21 -0.04 3.95 3.99 2jxfA16 SER 20 HB3 -0.15 0.00 0.04 -0.04 3.93 3.77 2jxfA16 GLY 21 H -0.10 0.41 0.16 -0.55 8.43 8.36 2jxfA16 GLY 21 HA2 0.00 0.03 0.41 -0.51 4.01 3.94 2jxfA16 GLY 21 HA3 -0.04 0.13 0.35 -0.51 4.01 3.95 2jxfA16 ILE 22 H -0.15 0.21 -0.45 -0.55 8.25 7.31 2jxfA16 ILE 22 HA -0.12 0.04 0.38 -0.75 4.18 3.73 2jxfA16 ILE 22 HB -0.31 0.18 -0.01 -0.04 1.89 1.71 2jxfA16 ILE 22 HG12 -0.63 0.03 0.08 -0.04 1.49 0.93 2jxfA16 ILE 22 HG13 -0.25 -0.05 0.03 -0.04 1.21 0.90 2jxfA16 ILE 22 HG23 -0.22 -0.01 -0.08 -0.04 0.93 0.58 2jxfA16 ILE 22 HD13 -0.32 -0.03 0.00 -0.04 0.88 0.50 2jxfA16 GLN 23 H -0.14 0.45 -0.29 -0.55 8.47 7.94 2jxfA16 GLN 23 HA -0.09 0.03 0.41 -0.75 4.36 3.96 2jxfA16 GLN 23 HB2 -0.15 0.21 0.23 -0.04 2.15 2.40 2jxfA16 GLN 23 HB3 -0.10 -0.01 0.23 -0.04 2.02 2.10 2jxfA16 GLN 23 HG2 -0.09 -0.03 0.00 -0.04 2.40 2.25 2jxfA16 GLN 23 HG3 -0.06 -0.11 -0.02 -0.04 2.39 2.16 2jxfA16 GLN 23 HE21 -0.13 0.01 0.02 -0.04 6.97 6.82 2jxfA16 GLN 23 HE22 -0.09 -0.01 0.02 -0.04 7.69 7.57 2jxfA16 TYR 24 H 0.05 0.74 -0.17 -0.55 8.29 8.37 2jxfA16 TYR 24 HA -0.06 -0.20 0.35 -0.75 4.56 3.89 2jxfA16 TYR 24 HB2 -0.07 0.05 0.08 -0.04 3.06 3.07 2jxfA16 TYR 24 HB3 -0.07 0.17 0.19 -0.04 2.98 3.23 2jxfA16 TYR 24 HD2 -0.04 0.06 -0.16 -0.04 7.15 6.97 2jxfA16 TYR 24 HE2 -0.02 0.02 -0.08 -0.04 6.85 6.73 2jxfA16 LEU 25 H 0.00 0.53 -0.18 -0.55 8.37 8.18 2jxfA16 LEU 25 HA -0.28 -0.01 0.42 -0.75 4.35 3.72 2jxfA16 LEU 25 HB2 -0.04 0.19 0.20 -0.04 1.64 1.95 2jxfA16 LEU 25 HB3 -0.08 -0.00 -0.03 -0.04 1.64 1.49 2jxfA16 LEU 25 HG -0.06 -0.04 0.07 -0.04 1.64 1.56 2jxfA16 LEU 25 HD13 0.12 -0.02 0.00 -0.04 0.93 1.00 2jxfA16 LEU 25 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.81 2jxfA16 ALA 26 H -0.11 0.37 -0.35 -0.55 8.40 7.77 2jxfA16 ALA 26 HA -0.08 -0.02 0.34 -0.75 4.34 3.83 2jxfA16 ALA 26 HB3 -0.08 -0.01 0.11 -0.04 1.41 1.39 2jxfA16 GLY 27 H -0.16 0.06 -0.43 -0.55 8.43 7.36 2jxfA16 GLY 27 HA2 -0.11 0.08 0.36 -0.51 4.01 3.82 2jxfA16 GLY 27 HA3 -0.09 -0.00 0.37 -0.51 4.01 3.78 2jxfA16 LEU 28 H -0.32 0.27 0.10 -0.55 8.37 7.87 2jxfA16 LEU 28 HA -0.71 0.04 0.34 -0.75 4.35 3.27 2jxfA16 LEU 28 HB2 -0.17 -0.07 -0.18 -0.04 1.64 1.17 2jxfA16 LEU 28 HB3 -0.10 0.12 0.19 -0.04 1.64 1.81 2jxfA16 LEU 28 HG -0.04 0.03 0.08 -0.04 1.64 1.67 2jxfA16 LEU 28 HD13 -0.15 -0.01 0.01 -0.04 0.93 0.73 2jxfA16 LEU 28 HD23 -0.01 -0.01 0.04 -0.04 0.89 0.87 2jxfA16 SER 29 H -0.20 0.21 -0.05 -0.55 8.46 7.88 2jxfA16 SER 29 HA -0.03 0.15 0.51 -0.75 4.49 4.36 2jxfA16 SER 29 HB2 -0.04 -0.06 0.07 -0.04 3.95 3.87 2jxfA16 SER 29 HB3 -0.04 -0.03 0.00 -0.04 3.93 3.83 2jxfA16 THR 30 H 0.04 0.09 -0.22 -0.55 8.28 7.63 2jxfA16 THR 30 HA 0.09 0.27 0.61 -0.75 4.39 4.60 2jxfA16 THR 30 HB -0.02 -0.02 -0.00 -0.04 4.32 4.24 2jxfA16 THR 30 HG23 -0.00 0.00 0.01 -0.04 1.22 1.19