============================================================================= 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 -18.391 5.649 -1.456 -99.200 -91.000 TRP6 4 1.020 -16.848 7.310 -2.234 -99.200 -91.000 PHE 10 1.000 -6.709 2.350 -4.516 -99.200 -91.000 TRP 11 1.040 -6.093 5.396 0.988 -99.200 -91.000 TRP6 11 1.020 -5.230 6.339 3.015 -99.200 -91.000 HIS 14 0.900 -1.183 2.889 -4.655 -99.200 -91.000 TRP 16 1.040 1.694 -4.203 4.129 -99.200 -91.000 TRP6 16 1.020 2.012 -2.840 6.073 -99.200 -91.000 PHE 18 1.000 5.595 5.236 0.729 -99.200 -91.000 TYR 24 0.840 13.495 -4.879 -4.111 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jxfA1 GLN 1 HA 0.20 -0.12 0.21 -0.75 4.36 3.90 2jxfA1 GLN 1 HB2 0.06 0.05 0.06 -0.04 2.15 2.28 2jxfA1 GLN 1 HB3 0.09 -0.01 -0.05 -0.04 2.02 2.01 2jxfA1 GLN 1 HG2 0.09 -0.00 0.02 -0.04 2.40 2.47 2jxfA1 GLN 1 HG3 0.17 -0.10 0.07 -0.04 2.39 2.48 2jxfA1 GLN 1 HE21 0.01 -0.01 0.00 -0.04 6.97 6.94 2jxfA1 GLN 1 HE22 -0.01 0.04 0.01 -0.04 7.69 7.69 2jxfA1 THR 2 H 0.19 -0.08 0.03 -0.55 8.28 7.88 2jxfA1 THR 2 HA 0.01 0.23 0.58 -0.75 4.39 4.45 2jxfA1 THR 2 HB 0.00 0.26 -0.07 -0.04 4.32 4.47 2jxfA1 THR 2 HG23 -0.06 -0.00 -0.01 -0.04 1.22 1.11 2jxfA1 ASN 3 H -0.22 0.25 0.16 -0.55 8.53 8.17 2jxfA1 ASN 3 HA -0.13 0.09 0.40 -0.75 4.76 4.38 2jxfA1 ASN 3 HB2 -0.33 0.05 0.07 -0.04 2.88 2.63 2jxfA1 ASN 3 HB3 -0.24 0.07 0.14 -0.04 2.79 2.72 2jxfA1 ASN 3 HD21 -0.28 0.04 0.08 -0.04 7.03 6.84 2jxfA1 ASN 3 HD22 -0.46 0.06 0.04 -0.04 7.74 7.34 2jxfA1 TRP 4 H -0.24 0.01 -0.44 -0.55 7.97 6.75 2jxfA1 TRP 4 HA -0.02 0.11 0.40 -0.75 4.62 4.35 2jxfA1 TRP 4 HB2 -0.02 -0.12 0.10 -0.04 3.23 3.16 2jxfA1 TRP 4 HB3 -0.03 0.10 0.01 -0.04 3.23 3.26 2jxfA1 TRP 4 HD1 -0.02 -0.03 0.04 -0.04 7.22 7.17 2jxfA1 TRP 4 HE1 -0.02 0.06 0.01 -0.04 10.20 10.21 2jxfA1 TRP 4 HE3 -0.03 -0.02 0.03 -0.04 7.59 7.52 2jxfA1 TRP 4 HZ2 -0.02 0.04 -0.00 -0.04 7.44 7.41 2jxfA1 TRP 4 HZ3 -0.03 0.03 -0.01 -0.04 7.13 7.08 2jxfA1 TRP 4 HH2 -0.02 0.03 -0.01 -0.04 7.19 7.16 2jxfA1 GLN 5 H 0.19 0.20 -0.08 -0.55 8.47 8.23 2jxfA1 GLN 5 HA 0.10 0.07 0.41 -0.75 4.36 4.18 2jxfA1 GLN 5 HB2 0.06 0.12 0.11 -0.04 2.15 2.40 2jxfA1 GLN 5 HB3 0.06 0.03 0.03 -0.04 2.02 2.09 2jxfA1 GLN 5 HG2 0.12 -0.14 0.07 -0.04 2.40 2.40 2jxfA1 GLN 5 HG3 0.07 0.09 0.01 -0.04 2.39 2.51 2jxfA1 GLN 5 HE21 0.04 0.05 0.01 -0.04 6.97 7.02 2jxfA1 GLN 5 HE22 0.02 0.02 0.01 -0.04 7.69 7.70 2jxfA1 LYS 6 H 0.05 0.19 -0.32 -0.55 8.42 7.79 2jxfA1 LYS 6 HA 0.08 0.04 0.43 -0.75 4.32 4.12 2jxfA1 LYS 6 HB2 0.00 -0.00 0.10 -0.04 1.87 1.93 2jxfA1 LYS 6 HB3 -0.02 0.13 0.09 -0.04 1.79 1.96 2jxfA1 LYS 6 HG2 0.06 -0.03 0.01 -0.04 1.46 1.46 2jxfA1 LYS 6 HG3 0.05 -0.00 0.06 -0.04 1.46 1.53 2jxfA1 LYS 6 HD2 -0.04 -0.01 0.01 -0.04 1.69 1.61 2jxfA1 LYS 6 HD3 0.00 0.02 -0.00 -0.04 1.68 1.65 2jxfA1 LYS 6 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.92 2jxfA1 LYS 6 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.92 2jxfA1 LEU 7 H 0.10 0.47 -0.19 -0.55 8.37 8.20 2jxfA1 LEU 7 HA 0.27 0.00 0.42 -0.75 4.35 4.29 2jxfA1 LEU 7 HB2 0.10 0.01 0.14 -0.04 1.64 1.85 2jxfA1 LEU 7 HB3 0.22 0.19 0.21 -0.04 1.64 2.23 2jxfA1 LEU 7 HG 0.41 -0.05 0.08 -0.04 1.64 2.03 2jxfA1 LEU 7 HD13 0.20 -0.00 0.01 -0.04 0.93 1.09 2jxfA1 LEU 7 HD23 0.03 -0.00 -0.13 -0.04 0.89 0.75 2jxfA1 GLU 8 H 0.14 0.41 -0.21 -0.55 8.60 8.40 2jxfA1 GLU 8 HA 0.13 0.05 0.52 -0.75 4.29 4.23 2jxfA1 GLU 8 HB2 0.07 0.14 0.20 -0.04 2.09 2.46 2jxfA1 GLU 8 HB3 0.06 -0.00 0.03 -0.04 1.99 2.03 2jxfA1 GLU 8 HG2 -0.12 -0.02 0.05 -0.04 2.34 2.20 2jxfA1 GLU 8 HG3 -0.02 0.03 0.03 -0.04 2.34 2.34 2jxfA1 VAL 9 H 0.14 0.37 -0.11 -0.55 8.24 8.09 2jxfA1 VAL 9 HA 0.09 0.02 0.43 -0.75 4.13 3.92 2jxfA1 VAL 9 HB 0.12 0.10 0.21 -0.04 2.12 2.51 2jxfA1 VAL 9 HG13 0.07 -0.01 -0.03 -0.04 0.97 0.96 2jxfA1 VAL 9 HG23 0.06 0.05 0.06 -0.04 0.95 1.09 2jxfA1 PHE 10 H 0.32 0.74 -0.11 -0.55 8.34 8.73 2jxfA1 PHE 10 HA 0.11 -0.02 0.38 -0.75 4.62 4.35 2jxfA1 PHE 10 HB2 0.10 -0.03 0.08 -0.04 3.15 3.26 2jxfA1 PHE 10 HB3 0.15 0.08 0.27 -0.04 3.06 3.53 2jxfA1 PHE 10 HD2 0.20 0.05 0.05 -0.04 7.28 7.54 2jxfA1 PHE 10 HE2 0.21 -0.00 -0.02 -0.04 7.38 7.53 2jxfA1 PHE 10 HZ 0.13 0.00 -0.02 -0.04 7.32 7.39 2jxfA1 TRP 11 H 0.42 0.62 -0.18 -0.55 7.97 8.28 2jxfA1 TRP 11 HA -0.34 -0.02 0.40 -0.75 4.62 3.90 2jxfA1 TRP 11 HB2 0.07 0.22 0.33 -0.04 3.23 3.82 2jxfA1 TRP 11 HB3 -0.01 0.01 0.12 -0.04 3.23 3.30 2jxfA1 TRP 11 HD1 0.10 0.01 0.04 -0.04 7.22 7.33 2jxfA1 TRP 11 HE1 0.02 -0.01 0.01 -0.04 10.20 10.18 2jxfA1 TRP 11 HE3 -0.01 0.02 -0.04 -0.04 7.59 7.52 2jxfA1 TRP 11 HZ2 -0.02 0.00 -0.00 -0.04 7.44 7.38 2jxfA1 TRP 11 HZ3 -0.01 0.00 -0.01 -0.04 7.13 7.07 2jxfA1 TRP 11 HH2 -0.02 0.00 -0.00 -0.04 7.19 7.13 2jxfA1 ALA 12 H 0.21 0.58 -0.06 -0.55 8.40 8.58 2jxfA1 ALA 12 HA 0.05 -0.00 0.45 -0.75 4.34 4.08 2jxfA1 ALA 12 HB3 -0.00 0.04 0.10 -0.04 1.41 1.51 2jxfA1 LYS 13 H 0.03 0.51 -0.18 -0.55 8.42 8.23 2jxfA1 LYS 13 HA 0.08 -0.00 0.41 -0.75 4.32 4.05 2jxfA1 LYS 13 HB2 0.06 0.09 0.16 -0.04 1.87 2.14 2jxfA1 LYS 13 HB3 0.02 0.12 0.21 -0.04 1.79 2.10 2jxfA1 LYS 13 HG2 0.05 -0.05 0.04 -0.04 1.46 1.47 2jxfA1 LYS 13 HG3 0.06 -0.02 0.02 -0.04 1.46 1.48 2jxfA1 LYS 13 HD2 0.09 0.01 -0.00 -0.04 1.69 1.75 2jxfA1 LYS 13 HD3 -0.01 -0.01 -0.16 -0.04 1.68 1.46 2jxfA1 LYS 13 HE2 0.03 -0.01 -0.03 -0.04 2.99 2.94 2jxfA1 LYS 13 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.95 2jxfA1 HIS 14 H -0.10 0.64 -0.06 -0.55 8.41 8.35 2jxfA1 HIS 14 HA -0.09 0.01 0.45 -0.75 4.63 4.25 2jxfA1 HIS 14 HB2 -0.62 0.12 0.15 -0.04 3.26 2.87 2jxfA1 HIS 14 HB3 -0.48 0.07 0.14 -0.04 3.20 2.88 2jxfA1 HIS 14 HD2 -0.10 -0.04 -0.06 -0.04 6.97 6.72 2jxfA1 HIS 14 HE1 0.07 -0.01 -0.00 -0.04 7.75 7.77 2jxfA1 MET 15 H -0.11 0.71 -0.01 -0.55 8.47 8.51 2jxfA1 MET 15 HA -0.08 -0.01 0.43 -0.75 4.52 4.10 2jxfA1 MET 15 HB2 -0.09 0.17 0.28 -0.04 2.15 2.47 2jxfA1 MET 15 HB3 0.09 -0.04 0.02 -0.04 2.03 2.06 2jxfA1 MET 15 HG2 -0.54 -0.05 0.07 -0.04 2.63 2.07 2jxfA1 MET 15 HG3 -0.85 0.02 0.00 -0.04 2.56 1.70 2jxfA1 MET 15 HE3 -0.42 -0.01 0.01 -0.04 2.10 1.64 2jxfA1 TRP 16 H 0.30 0.78 -0.13 -0.55 7.97 8.37 2jxfA1 TRP 16 HA 0.02 -0.01 0.50 -0.75 4.62 4.38 2jxfA1 TRP 16 HB2 -0.00 0.25 0.19 -0.04 3.23 3.63 2jxfA1 TRP 16 HB3 -0.01 0.03 0.04 -0.04 3.23 3.25 2jxfA1 TRP 16 HD1 0.00 0.01 -0.01 -0.04 7.22 7.18 2jxfA1 TRP 16 HE1 0.01 0.00 -0.00 -0.04 10.20 10.17 2jxfA1 TRP 16 HE3 0.02 -0.01 -0.10 -0.04 7.59 7.45 2jxfA1 TRP 16 HZ2 0.01 0.01 -0.00 -0.04 7.44 7.41 2jxfA1 TRP 16 HZ3 0.03 -0.00 -0.02 -0.04 7.13 7.10 2jxfA1 TRP 16 HH2 0.02 0.00 -0.01 -0.04 7.19 7.17 2jxfA1 ASN 17 H 0.15 0.47 -0.25 -0.55 8.53 8.35 2jxfA1 ASN 17 HA -0.02 -0.01 0.45 -0.75 4.76 4.41 2jxfA1 ASN 17 HB2 -0.02 0.18 0.23 -0.04 2.88 3.23 2jxfA1 ASN 17 HB3 -0.04 0.09 0.14 -0.04 2.79 2.93 2jxfA1 ASN 17 HD21 -0.05 0.01 -0.09 -0.04 7.03 6.85 2jxfA1 ASN 17 HD22 -0.08 -0.01 0.01 -0.04 7.74 7.62 2jxfA1 PHE 18 H 0.19 0.45 -0.28 -0.55 8.34 8.14 2jxfA1 PHE 18 HA -0.04 0.01 0.43 -0.75 4.62 4.27 2jxfA1 PHE 18 HB2 -0.01 0.01 0.14 -0.04 3.15 3.25 2jxfA1 PHE 18 HB3 -0.05 0.29 0.25 -0.04 3.06 3.51 2jxfA1 PHE 18 HD2 -0.04 0.02 -0.02 -0.04 7.28 7.20 2jxfA1 PHE 18 HE2 -0.04 -0.01 -0.01 -0.04 7.38 7.28 2jxfA1 PHE 18 HZ -0.03 -0.01 -0.01 -0.04 7.32 7.23 2jxfA1 ILE 19 H 0.03 0.44 -0.12 -0.55 8.25 8.05 2jxfA1 ILE 19 HA -0.27 0.01 0.47 -0.75 4.18 3.63 2jxfA1 ILE 19 HB -0.43 0.11 0.26 -0.04 1.89 1.79 2jxfA1 ILE 19 HG12 -0.12 -0.03 0.05 -0.04 1.49 1.34 2jxfA1 ILE 19 HG13 0.14 -0.03 0.02 -0.04 1.21 1.30 2jxfA1 ILE 19 HG23 -0.82 -0.01 -0.05 -0.04 0.93 0.00 2jxfA1 ILE 19 HD13 0.11 0.01 -0.02 -0.04 0.88 0.94 2jxfA1 SER 20 H -0.27 0.73 -0.04 -0.55 8.46 8.34 2jxfA1 SER 20 HA -0.23 0.01 0.45 -0.75 4.49 3.97 2jxfA1 SER 20 HB2 -0.12 -0.04 0.06 -0.04 3.95 3.80 2jxfA1 SER 20 HB3 -0.23 0.03 0.10 -0.04 3.93 3.79 2jxfA1 GLY 21 H -0.16 0.55 -0.22 -0.55 8.43 8.06 2jxfA1 GLY 21 HA2 -0.03 0.01 0.44 -0.51 4.01 3.92 2jxfA1 GLY 21 HA3 -0.11 0.09 0.33 -0.51 4.01 3.82 2jxfA1 ILE 22 H -0.27 0.46 -0.12 -0.55 8.25 7.76 2jxfA1 ILE 22 HA -0.15 0.01 0.40 -0.75 4.18 3.69 2jxfA1 ILE 22 HB -0.30 0.12 0.21 -0.04 1.89 1.89 2jxfA1 ILE 22 HG12 -0.31 -0.05 0.05 -0.04 1.49 1.13 2jxfA1 ILE 22 HG13 -0.54 0.05 0.11 -0.04 1.21 0.79 2jxfA1 ILE 22 HG23 -0.15 -0.02 -0.08 -0.04 0.93 0.64 2jxfA1 ILE 22 HD13 -0.81 -0.00 -0.03 -0.04 0.88 -0.00 2jxfA1 GLN 23 H -0.16 0.55 -0.19 -0.55 8.47 8.13 2jxfA1 GLN 23 HA -0.10 -0.00 0.41 -0.75 4.36 3.92 2jxfA1 GLN 23 HB2 -0.17 0.09 0.14 -0.04 2.15 2.17 2jxfA1 GLN 23 HB3 -0.10 0.09 0.16 -0.04 2.02 2.13 2jxfA1 GLN 23 HG2 -0.09 -0.03 -0.01 -0.04 2.40 2.23 2jxfA1 GLN 23 HG3 -0.06 -0.01 -0.03 -0.04 2.39 2.24 2jxfA1 GLN 23 HE21 -0.15 0.00 -0.01 -0.04 6.97 6.76 2jxfA1 GLN 23 HE22 -0.09 -0.03 -0.00 -0.04 7.69 7.53 2jxfA1 TYR 24 H 0.04 0.58 -0.18 -0.55 8.29 8.18 2jxfA1 TYR 24 HA -0.07 -0.01 0.42 -0.75 4.56 4.15 2jxfA1 TYR 24 HB2 -0.08 -0.02 0.13 -0.04 3.06 3.05 2jxfA1 TYR 24 HB3 -0.09 0.12 0.28 -0.04 2.98 3.24 2jxfA1 TYR 24 HD2 -0.06 0.01 0.01 -0.04 7.15 7.07 2jxfA1 TYR 24 HE2 -0.03 -0.02 -0.02 -0.04 6.85 6.74 2jxfA1 LEU 25 H 0.02 0.72 -0.03 -0.55 8.37 8.54 2jxfA1 LEU 25 HA -0.28 0.12 0.31 -0.75 4.35 3.75 2jxfA1 LEU 25 HB2 -0.04 0.20 0.16 -0.04 1.64 1.92 2jxfA1 LEU 25 HB3 -0.08 -0.05 -0.08 -0.04 1.64 1.39 2jxfA1 LEU 25 HG -0.05 0.06 0.04 -0.04 1.64 1.64 2jxfA1 LEU 25 HD13 0.08 -0.02 -0.01 -0.04 0.93 0.93 2jxfA1 LEU 25 HD23 -0.04 -0.03 -0.00 -0.04 0.89 0.78 2jxfA1 ALA 26 H -0.10 0.55 -0.30 -0.55 8.40 8.00 2jxfA1 ALA 26 HA -0.08 -0.05 0.35 -0.75 4.34 3.80 2jxfA1 ALA 26 HB3 -0.08 0.03 0.11 -0.04 1.41 1.43 2jxfA1 GLY 27 H -0.13 0.38 -0.26 -0.55 8.43 7.87 2jxfA1 GLY 27 HA2 -0.08 0.04 0.58 -0.51 4.01 4.03 2jxfA1 GLY 27 HA3 -0.10 -0.01 0.30 -0.51 4.01 3.69 2jxfA1 LEU 28 H -0.25 0.28 -0.35 -0.55 8.37 7.50 2jxfA1 LEU 28 HA -0.16 0.12 0.82 -0.75 4.35 4.38 2jxfA1 LEU 28 HB2 -0.53 0.09 0.06 -0.04 1.64 1.21 2jxfA1 LEU 28 HB3 -0.50 -0.08 0.20 -0.04 1.64 1.22 2jxfA1 LEU 28 HG -0.16 0.04 0.04 -0.04 1.64 1.52 2jxfA1 LEU 28 HD13 -0.22 -0.03 -0.00 -0.04 0.93 0.64 2jxfA1 LEU 28 HD23 -0.11 -0.01 0.02 -0.04 0.89 0.75 2jxfA1 SER 29 H -0.10 0.14 -0.26 -0.55 8.46 7.69 2jxfA1 SER 29 HA -0.08 0.09 0.75 -0.75 4.49 4.50 2jxfA1 SER 29 HB2 -0.08 0.30 0.07 -0.04 3.95 4.19 2jxfA1 SER 29 HB3 -0.06 -0.05 0.00 -0.04 3.93 3.79 2jxfA1 THR 30 H -0.04 0.07 0.05 -0.55 8.28 7.81 2jxfA1 THR 30 HA -0.03 0.25 0.66 -0.75 4.39 4.51 2jxfA1 THR 30 HB -0.03 -0.02 0.07 -0.04 4.32 4.30 2jxfA1 THR 30 HG23 -0.02 0.00 0.03 -0.04 1.22 1.19