============================================================================= 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 -16.960 -5.694 0.523 -99.200 -91.000 TRP6 4 1.020 -15.185 -7.008 1.452 -99.200 -91.000 PHE 10 1.000 -6.160 -0.399 3.291 -99.200 -91.000 TRP 11 1.040 -6.232 -5.479 -1.623 -99.200 -91.000 TRP6 11 1.020 -4.718 -6.636 -3.074 -99.200 -91.000 HIS 14 0.900 -2.040 -2.936 3.576 -99.200 -91.000 TRP 16 1.040 3.246 1.724 -5.623 -99.200 -91.000 TRP6 16 1.020 3.878 -0.273 -6.788 -99.200 -91.000 PHE 18 1.000 5.171 -5.907 1.897 -99.200 -91.000 TYR 24 0.840 14.026 3.078 4.608 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jxfA19 GLN 1 HA 0.01 -0.02 0.13 -0.75 4.36 3.72 2jxfA19 GLN 1 HB2 0.00 0.01 0.07 -0.04 2.15 2.20 2jxfA19 GLN 1 HB3 -0.01 -0.02 0.14 -0.04 2.02 2.09 2jxfA19 GLN 1 HG2 -0.01 0.01 0.02 -0.04 2.40 2.39 2jxfA19 GLN 1 HG3 -0.00 -0.01 0.02 -0.04 2.39 2.36 2jxfA19 GLN 1 HE21 -0.00 0.01 0.01 -0.04 6.97 6.95 2jxfA19 GLN 1 HE22 0.00 0.01 0.01 -0.04 7.69 7.68 2jxfA19 THR 2 H 0.04 0.17 0.10 -0.55 8.28 8.04 2jxfA19 THR 2 HA 0.01 0.18 0.87 -0.75 4.39 4.70 2jxfA19 THR 2 HB 0.22 -0.21 0.07 -0.04 4.32 4.36 2jxfA19 THR 2 HG23 0.13 0.05 -0.01 -0.04 1.22 1.35 2jxfA19 ASN 3 H -0.15 0.29 0.19 -0.55 8.53 8.31 2jxfA19 ASN 3 HA -0.12 0.10 0.37 -0.75 4.76 4.34 2jxfA19 ASN 3 HB2 -0.35 0.04 0.07 -0.04 2.88 2.59 2jxfA19 ASN 3 HB3 -0.24 0.10 0.13 -0.04 2.79 2.73 2jxfA19 ASN 3 HD21 -0.26 0.08 0.13 -0.04 7.03 6.95 2jxfA19 ASN 3 HD22 -0.48 0.05 0.07 -0.04 7.74 7.34 2jxfA19 TRP 4 H -0.20 0.08 -0.32 -0.55 7.97 6.99 2jxfA19 TRP 4 HA 0.04 0.09 0.40 -0.75 4.62 4.40 2jxfA19 TRP 4 HB2 0.00 -0.05 0.09 -0.04 3.23 3.23 2jxfA19 TRP 4 HB3 -0.00 0.07 -0.00 -0.04 3.23 3.26 2jxfA19 TRP 4 HD1 0.00 0.01 0.04 -0.04 7.22 7.23 2jxfA19 TRP 4 HE1 0.00 0.05 0.02 -0.04 10.20 10.23 2jxfA19 TRP 4 HE3 0.03 -0.03 0.01 -0.04 7.59 7.56 2jxfA19 TRP 4 HZ2 0.01 0.03 -0.00 -0.04 7.44 7.44 2jxfA19 TRP 4 HZ3 0.06 0.03 -0.02 -0.04 7.13 7.16 2jxfA19 TRP 4 HH2 0.03 0.03 -0.01 -0.04 7.19 7.20 2jxfA19 GLN 5 H 0.22 0.14 -0.13 -0.55 8.47 8.15 2jxfA19 GLN 5 HA 0.12 0.04 0.36 -0.75 4.36 4.12 2jxfA19 GLN 5 HB2 0.08 0.19 0.20 -0.04 2.15 2.58 2jxfA19 GLN 5 HB3 0.07 0.04 0.02 -0.04 2.02 2.10 2jxfA19 GLN 5 HG2 0.07 0.01 0.08 -0.04 2.40 2.52 2jxfA19 GLN 5 HG3 0.10 -0.05 0.09 -0.04 2.39 2.49 2jxfA19 GLN 5 HE21 0.06 -0.11 0.12 -0.04 6.97 7.00 2jxfA19 GLN 5 HE22 0.04 0.07 0.05 -0.04 7.69 7.81 2jxfA19 LYS 6 H 0.06 0.25 -0.40 -0.55 8.42 7.78 2jxfA19 LYS 6 HA 0.08 0.05 0.49 -0.75 4.32 4.19 2jxfA19 LYS 6 HB2 0.01 0.01 0.07 -0.04 1.87 1.91 2jxfA19 LYS 6 HB3 -0.02 0.12 0.13 -0.04 1.79 1.98 2jxfA19 LYS 6 HG2 0.04 -0.04 -0.04 -0.04 1.46 1.38 2jxfA19 LYS 6 HG3 0.03 0.00 0.04 -0.04 1.46 1.48 2jxfA19 LYS 6 HD2 -0.04 0.00 -0.02 -0.04 1.69 1.60 2jxfA19 LYS 6 HD3 -0.08 0.01 -0.02 -0.04 1.68 1.54 2jxfA19 LYS 6 HE2 -0.06 0.01 -0.02 -0.04 2.99 2.88 2jxfA19 LYS 6 HE3 -0.02 -0.02 -0.02 -0.04 2.99 2.90 2jxfA19 LEU 7 H 0.10 0.65 0.05 -0.55 8.37 8.63 2jxfA19 LEU 7 HA 0.32 -0.01 0.42 -0.75 4.35 4.32 2jxfA19 LEU 7 HB2 0.04 0.03 0.11 -0.04 1.64 1.79 2jxfA19 LEU 7 HB3 0.31 0.05 0.25 -0.04 1.64 2.22 2jxfA19 LEU 7 HG 0.58 -0.05 0.05 -0.04 1.64 2.18 2jxfA19 LEU 7 HD13 0.17 -0.01 -0.02 -0.04 0.93 1.04 2jxfA19 LEU 7 HD23 0.53 0.01 -0.15 -0.04 0.89 1.24 2jxfA19 GLU 8 H 0.23 0.72 -0.16 -0.55 8.60 8.84 2jxfA19 GLU 8 HA 0.17 0.02 0.44 -0.75 4.29 4.17 2jxfA19 GLU 8 HB2 0.13 0.13 0.14 -0.04 2.09 2.45 2jxfA19 GLU 8 HB3 0.07 -0.00 -0.00 -0.04 1.99 2.01 2jxfA19 GLU 8 HG2 -0.02 -0.00 -0.01 -0.04 2.34 2.27 2jxfA19 GLU 8 HG3 -0.03 -0.02 0.02 -0.04 2.34 2.26 2jxfA19 VAL 9 H 0.17 0.39 -0.12 -0.55 8.24 8.13 2jxfA19 VAL 9 HA 0.12 0.02 0.45 -0.75 4.13 3.97 2jxfA19 VAL 9 HB 0.14 0.12 0.23 -0.04 2.12 2.58 2jxfA19 VAL 9 HG13 0.09 -0.01 -0.04 -0.04 0.97 0.97 2jxfA19 VAL 9 HG23 0.08 0.00 0.10 -0.04 0.95 1.09 2jxfA19 PHE 10 H 0.33 0.65 -0.08 -0.55 8.34 8.69 2jxfA19 PHE 10 HA 0.11 -0.02 0.39 -0.75 4.62 4.34 2jxfA19 PHE 10 HB2 0.08 0.00 0.09 -0.04 3.15 3.28 2jxfA19 PHE 10 HB3 0.16 0.06 0.24 -0.04 3.06 3.47 2jxfA19 PHE 10 HD2 0.13 0.05 0.00 -0.04 7.28 7.42 2jxfA19 PHE 10 HE2 0.05 0.01 -0.03 -0.04 7.38 7.37 2jxfA19 PHE 10 HZ -0.26 0.01 -0.02 -0.04 7.32 7.01 2jxfA19 TRP 11 H 0.45 0.59 -0.31 -0.55 7.97 8.15 2jxfA19 TRP 11 HA -0.11 -0.03 0.39 -0.75 4.62 4.12 2jxfA19 TRP 11 HB2 0.12 0.19 0.32 -0.04 3.23 3.82 2jxfA19 TRP 11 HB3 0.02 -0.00 0.14 -0.04 3.23 3.35 2jxfA19 TRP 11 HD1 0.21 0.03 0.01 -0.04 7.22 7.43 2jxfA19 TRP 11 HE1 0.08 -0.01 -0.00 -0.04 10.20 10.23 2jxfA19 TRP 11 HE3 -0.02 0.02 -0.15 -0.04 7.59 7.40 2jxfA19 TRP 11 HZ2 -0.01 0.00 -0.01 -0.04 7.44 7.38 2jxfA19 TRP 11 HZ3 -0.02 0.00 -0.02 -0.04 7.13 7.05 2jxfA19 TRP 11 HH2 -0.03 0.01 -0.01 -0.04 7.19 7.12 2jxfA19 ALA 12 H 0.26 0.43 -0.07 -0.55 8.40 8.47 2jxfA19 ALA 12 HA 0.11 0.02 0.49 -0.75 4.34 4.20 2jxfA19 ALA 12 HB3 0.05 0.03 0.11 -0.04 1.41 1.56 2jxfA19 LYS 13 H 0.03 0.40 -0.20 -0.55 8.42 8.10 2jxfA19 LYS 13 HA 0.09 0.01 0.42 -0.75 4.32 4.09 2jxfA19 LYS 13 HB2 0.06 0.15 0.17 -0.04 1.87 2.22 2jxfA19 LYS 13 HB3 -0.01 0.04 0.13 -0.04 1.79 1.90 2jxfA19 LYS 13 HG2 0.08 -0.03 0.07 -0.04 1.46 1.54 2jxfA19 LYS 13 HG3 0.08 -0.00 0.02 -0.04 1.46 1.51 2jxfA19 LYS 13 HD2 0.10 -0.00 -0.03 -0.04 1.69 1.72 2jxfA19 LYS 13 HD3 0.06 -0.01 -0.10 -0.04 1.68 1.58 2jxfA19 LYS 13 HE2 0.06 -0.00 -0.02 -0.04 2.99 2.99 2jxfA19 LYS 13 HE3 0.07 -0.00 -0.00 -0.04 2.99 3.01 2jxfA19 HIS 14 H -0.30 0.93 0.03 -0.55 8.41 8.51 2jxfA19 HIS 14 HA -0.22 -0.00 0.42 -0.75 4.63 4.07 2jxfA19 HIS 14 HB2 -1.51 -0.00 0.09 -0.04 3.26 1.80 2jxfA19 HIS 14 HB3 -0.81 0.12 0.18 -0.04 3.20 2.65 2jxfA19 HIS 14 HD2 -0.09 -0.07 0.04 -0.04 6.97 6.80 2jxfA19 HIS 14 HE1 0.00 -0.01 -0.02 -0.04 7.75 7.68 2jxfA19 MET 15 H -0.28 0.72 -0.04 -0.55 8.47 8.32 2jxfA19 MET 15 HA -0.30 -0.01 0.43 -0.75 4.52 3.89 2jxfA19 MET 15 HB2 -0.14 0.14 0.32 -0.04 2.15 2.43 2jxfA19 MET 15 HB3 0.04 -0.04 0.03 -0.04 2.03 2.02 2jxfA19 MET 15 HG2 -1.04 -0.03 0.08 -0.04 2.63 1.60 2jxfA19 MET 15 HG3 -1.01 -0.03 -0.01 -0.04 2.56 1.47 2jxfA19 MET 15 HE3 -0.58 -0.01 0.03 -0.04 2.10 1.50 2jxfA19 TRP 16 H 0.26 0.87 -0.03 -0.55 7.97 8.53 2jxfA19 TRP 16 HA 0.01 -0.02 0.49 -0.75 4.62 4.34 2jxfA19 TRP 16 HB2 -0.00 0.22 0.19 -0.04 3.23 3.61 2jxfA19 TRP 16 HB3 0.00 0.02 0.04 -0.04 3.23 3.25 2jxfA19 TRP 16 HD1 0.01 0.01 -0.02 -0.04 7.22 7.18 2jxfA19 TRP 16 HE1 0.01 0.00 -0.00 -0.04 10.20 10.17 2jxfA19 TRP 16 HE3 0.01 -0.02 -0.09 -0.04 7.59 7.45 2jxfA19 TRP 16 HZ2 0.02 0.01 -0.00 -0.04 7.44 7.42 2jxfA19 TRP 16 HZ3 0.03 0.00 -0.02 -0.04 7.13 7.10 2jxfA19 TRP 16 HH2 0.02 0.01 -0.00 -0.04 7.19 7.17 2jxfA19 ASN 17 H 0.15 0.53 -0.31 -0.55 8.53 8.36 2jxfA19 ASN 17 HA 0.01 -0.02 0.44 -0.75 4.76 4.43 2jxfA19 ASN 17 HB2 0.07 0.22 0.20 -0.04 2.88 3.32 2jxfA19 ASN 17 HB3 0.12 0.12 0.18 -0.04 2.79 3.17 2jxfA19 ASN 17 HD21 0.03 0.01 0.03 -0.04 7.03 7.07 2jxfA19 ASN 17 HD22 0.00 -0.03 0.01 -0.04 7.74 7.69 2jxfA19 PHE 18 H 0.17 0.52 -0.23 -0.55 8.34 8.24 2jxfA19 PHE 18 HA -0.04 -0.00 0.44 -0.75 4.62 4.26 2jxfA19 PHE 18 HB2 -0.11 0.04 0.17 -0.04 3.15 3.21 2jxfA19 PHE 18 HB3 -0.11 0.22 0.24 -0.04 3.06 3.37 2jxfA19 PHE 18 HD2 -0.06 0.02 -0.03 -0.04 7.28 7.17 2jxfA19 PHE 18 HE2 -0.04 -0.00 -0.01 -0.04 7.38 7.29 2jxfA19 PHE 18 HZ -0.03 -0.00 -0.01 -0.04 7.32 7.24 2jxfA19 ILE 19 H 0.01 0.48 -0.08 -0.55 8.25 8.11 2jxfA19 ILE 19 HA -0.24 -0.02 0.42 -0.75 4.18 3.59 2jxfA19 ILE 19 HB -0.69 0.14 0.25 -0.04 1.89 1.55 2jxfA19 ILE 19 HG12 0.08 0.14 0.10 -0.04 1.49 1.77 2jxfA19 ILE 19 HG13 -0.13 -0.03 0.02 -0.04 1.21 1.03 2jxfA19 ILE 19 HG23 -0.96 -0.02 -0.03 -0.04 0.93 -0.13 2jxfA19 ILE 19 HD13 -0.02 -0.02 0.01 -0.04 0.88 0.82 2jxfA19 SER 20 H -0.27 0.65 -0.21 -0.55 8.46 8.08 2jxfA19 SER 20 HA -0.24 -0.02 0.40 -0.75 4.49 3.88 2jxfA19 SER 20 HB2 -0.17 0.15 0.18 -0.04 3.95 4.07 2jxfA19 SER 20 HB3 -0.11 0.07 0.10 -0.04 3.93 3.94 2jxfA19 GLY 21 H -0.17 0.52 -0.16 -0.55 8.43 8.07 2jxfA19 GLY 21 HA2 -0.05 0.01 0.45 -0.51 4.01 3.91 2jxfA19 GLY 21 HA3 -0.14 0.06 0.34 -0.51 4.01 3.77 2jxfA19 ILE 22 H -0.31 0.52 -0.08 -0.55 8.25 7.83 2jxfA19 ILE 22 HA -0.17 0.01 0.44 -0.75 4.18 3.70 2jxfA19 ILE 22 HB -0.26 0.09 0.20 -0.04 1.89 1.88 2jxfA19 ILE 22 HG12 -0.78 0.23 0.12 -0.04 1.49 1.02 2jxfA19 ILE 22 HG13 -0.51 -0.05 -0.01 -0.04 1.21 0.60 2jxfA19 ILE 22 HG23 -0.13 -0.01 -0.07 -0.04 0.93 0.68 2jxfA19 ILE 22 HD13 -0.32 -0.02 0.00 -0.04 0.88 0.50 2jxfA19 GLN 23 H -0.18 0.72 -0.08 -0.55 8.47 8.39 2jxfA19 GLN 23 HA -0.10 -0.01 0.37 -0.75 4.36 3.86 2jxfA19 GLN 23 HB2 -0.20 0.11 0.14 -0.04 2.15 2.16 2jxfA19 GLN 23 HB3 -0.11 0.10 0.12 -0.04 2.02 2.09 2jxfA19 GLN 23 HG2 -0.08 -0.03 -0.02 -0.04 2.40 2.22 2jxfA19 GLN 23 HG3 -0.07 -0.03 0.06 -0.04 2.39 2.31 2jxfA19 GLN 23 HE21 -0.09 0.00 0.03 -0.04 6.97 6.88 2jxfA19 GLN 23 HE22 -0.08 -0.02 0.00 -0.04 7.69 7.54 2jxfA19 TYR 24 H 0.04 0.39 -0.44 -0.55 8.29 7.73 2jxfA19 TYR 24 HA -0.07 -0.04 0.48 -0.75 4.56 4.17 2jxfA19 TYR 24 HB2 -0.08 -0.03 0.08 -0.04 3.06 3.00 2jxfA19 TYR 24 HB3 -0.10 0.21 0.24 -0.04 2.98 3.29 2jxfA19 TYR 24 HD2 -0.06 0.07 -0.07 -0.04 7.15 7.04 2jxfA19 TYR 24 HE2 -0.04 0.03 -0.05 -0.04 6.85 6.76 2jxfA19 LEU 25 H -0.05 0.53 -0.03 -0.55 8.37 8.27 2jxfA19 LEU 25 HA -0.42 -0.05 0.40 -0.75 4.35 3.53 2jxfA19 LEU 25 HB2 -0.10 0.14 0.26 -0.04 1.64 1.91 2jxfA19 LEU 25 HB3 -0.12 -0.00 -0.01 -0.04 1.64 1.46 2jxfA19 LEU 25 HG -0.13 -0.05 0.10 -0.04 1.64 1.53 2jxfA19 LEU 25 HD13 0.05 -0.00 0.01 -0.04 0.93 0.95 2jxfA19 LEU 25 HD23 -0.06 -0.01 0.01 -0.04 0.89 0.78 2jxfA19 ALA 26 H -0.14 0.32 -0.51 -0.55 8.40 7.51 2jxfA19 ALA 26 HA -0.09 -0.02 0.33 -0.75 4.34 3.80 2jxfA19 ALA 26 HB3 -0.08 0.04 0.04 -0.04 1.41 1.36 2jxfA19 GLY 27 H -0.20 0.15 -0.39 -0.55 8.43 7.45 2jxfA19 GLY 27 HA2 -0.13 0.04 0.37 -0.51 4.01 3.78 2jxfA19 GLY 27 HA3 -0.09 0.02 0.40 -0.51 4.01 3.82 2jxfA19 LEU 28 H -0.39 0.19 0.11 -0.55 8.37 7.73 2jxfA19 LEU 28 HA -0.79 -0.05 0.30 -0.75 4.35 3.06 2jxfA19 LEU 28 HB2 -0.14 -0.07 -0.12 -0.04 1.64 1.27 2jxfA19 LEU 28 HB3 -0.07 0.23 0.07 -0.04 1.64 1.82 2jxfA19 LEU 28 HG 0.16 -0.03 0.11 -0.04 1.64 1.84 2jxfA19 LEU 28 HD13 0.04 -0.02 0.01 -0.04 0.93 0.93 2jxfA19 LEU 28 HD23 0.03 -0.01 0.05 -0.04 0.89 0.92 2jxfA19 SER 29 H -0.23 0.33 -0.03 -0.55 8.46 7.98 2jxfA19 SER 29 HA -0.01 0.05 0.29 -0.75 4.49 4.07 2jxfA19 SER 29 HB2 0.32 -0.07 -0.17 -0.04 3.95 3.99 2jxfA19 SER 29 HB3 0.12 0.19 0.09 -0.04 3.93 4.28 2jxfA19 THR 30 H 0.02 0.03 0.06 -0.55 8.28 7.84 2jxfA19 THR 30 HA -0.01 0.27 0.64 -0.75 4.39 4.54 2jxfA19 THR 30 HB 0.00 -0.02 0.08 -0.04 4.32 4.34 2jxfA19 THR 30 HG23 -0.00 0.00 0.03 -0.04 1.22 1.21