============================================================================= 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 15.010 -2.131 6.881 -99.200 -91.000 TRP6 4 1.020 15.163 -4.179 5.638 -99.200 -91.000 PHE 10 1.000 7.660 -3.656 -1.962 -99.200 -91.000 TRP 11 1.040 5.843 -2.297 4.298 -99.200 -91.000 TRP6 11 1.020 3.787 -3.457 3.861 -99.200 -91.000 HIS 14 0.900 2.094 -5.105 -1.340 -99.200 -91.000 TRP 16 1.040 -2.025 5.842 -0.804 -99.200 -91.000 TRP6 16 1.020 -2.251 6.244 1.546 -99.200 -91.000 PHE 18 1.000 -5.012 -3.750 3.496 -99.200 -91.000 TYR 24 0.840 -14.846 -2.969 -5.862 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jxfA20 GLN 1 HA -0.00 -0.02 0.14 -0.75 4.36 3.72 2jxfA20 GLN 1 HB2 -0.02 0.00 0.08 -0.04 2.15 2.17 2jxfA20 GLN 1 HB3 -0.02 -0.02 0.16 -0.04 2.02 2.09 2jxfA20 GLN 1 HG2 -0.01 -0.00 0.03 -0.04 2.40 2.37 2jxfA20 GLN 1 HG3 -0.01 0.00 0.04 -0.04 2.39 2.39 2jxfA20 GLN 1 HE21 -0.01 -0.01 0.02 -0.04 6.97 6.92 2jxfA20 GLN 1 HE22 -0.01 0.02 0.02 -0.04 7.69 7.67 2jxfA20 THR 2 H 0.01 0.20 0.13 -0.55 8.28 8.07 2jxfA20 THR 2 HA -0.08 0.19 0.95 -0.75 4.39 4.69 2jxfA20 THR 2 HB 0.02 -0.24 0.05 -0.04 4.32 4.11 2jxfA20 THR 2 HG23 -0.14 0.05 -0.03 -0.04 1.22 1.06 2jxfA20 ASN 3 H 0.01 0.27 0.17 -0.55 8.53 8.43 2jxfA20 ASN 3 HA 0.12 0.15 0.59 -0.75 4.76 4.87 2jxfA20 ASN 3 HB2 0.15 0.05 0.13 -0.04 2.88 3.17 2jxfA20 ASN 3 HB3 0.25 0.01 0.05 -0.04 2.79 3.07 2jxfA20 ASN 3 HD21 0.02 0.03 0.00 -0.04 7.03 7.04 2jxfA20 ASN 3 HD22 0.02 0.04 -0.03 -0.04 7.74 7.73 2jxfA20 TRP 4 H 0.41 0.10 -0.20 -0.55 7.97 7.73 2jxfA20 TRP 4 HA 0.05 0.10 0.41 -0.75 4.62 4.42 2jxfA20 TRP 4 HB2 0.03 -0.02 0.10 -0.04 3.23 3.30 2jxfA20 TRP 4 HB3 0.04 0.08 -0.04 -0.04 3.23 3.27 2jxfA20 TRP 4 HD1 0.04 0.03 0.00 -0.04 7.22 7.25 2jxfA20 TRP 4 HE1 0.04 0.04 0.00 -0.04 10.20 10.24 2jxfA20 TRP 4 HE3 0.01 -0.24 -0.34 -0.04 7.59 6.98 2jxfA20 TRP 4 HZ2 0.02 0.04 -0.00 -0.04 7.44 7.46 2jxfA20 TRP 4 HZ3 -0.02 0.02 -0.04 -0.04 7.13 7.05 2jxfA20 TRP 4 HH2 -0.00 0.04 -0.01 -0.04 7.19 7.18 2jxfA20 GLN 5 H 0.24 0.17 -0.22 -0.55 8.47 8.12 2jxfA20 GLN 5 HA 0.12 0.08 0.36 -0.75 4.36 4.17 2jxfA20 GLN 5 HB2 0.08 0.05 0.03 -0.04 2.15 2.26 2jxfA20 GLN 5 HB3 0.10 0.03 0.11 -0.04 2.02 2.21 2jxfA20 GLN 5 HG2 0.12 -0.07 0.07 -0.04 2.40 2.49 2jxfA20 GLN 5 HG3 0.08 0.02 0.02 -0.04 2.39 2.46 2jxfA20 GLN 5 HE21 0.04 -0.02 0.05 -0.04 6.97 7.00 2jxfA20 GLN 5 HE22 0.03 0.00 0.07 -0.04 7.69 7.75 2jxfA20 LYS 6 H 0.13 0.14 -0.31 -0.55 8.42 7.83 2jxfA20 LYS 6 HA 0.08 0.07 0.47 -0.75 4.32 4.19 2jxfA20 LYS 6 HB2 0.08 0.00 0.16 -0.04 1.87 2.08 2jxfA20 LYS 6 HB3 0.05 0.03 -0.00 -0.04 1.79 1.83 2jxfA20 LYS 6 HG2 0.04 0.02 0.04 -0.04 1.46 1.52 2jxfA20 LYS 6 HG3 0.06 -0.01 0.03 -0.04 1.46 1.50 2jxfA20 LYS 6 HD2 0.03 0.02 0.01 -0.04 1.69 1.71 2jxfA20 LYS 6 HD3 0.05 0.00 0.04 -0.04 1.68 1.73 2jxfA20 LYS 6 HE2 0.03 0.00 -0.01 -0.04 2.99 2.97 2jxfA20 LYS 6 HE3 0.02 -0.00 0.01 -0.04 2.99 2.98 2jxfA20 LEU 7 H 0.13 0.58 -0.06 -0.55 8.37 8.47 2jxfA20 LEU 7 HA 0.12 0.02 0.44 -0.75 4.35 4.17 2jxfA20 LEU 7 HB2 -0.00 0.05 0.08 -0.04 1.64 1.73 2jxfA20 LEU 7 HB3 -0.11 0.04 0.21 -0.04 1.64 1.75 2jxfA20 LEU 7 HG -0.06 -0.05 0.07 -0.04 1.64 1.56 2jxfA20 LEU 7 HD13 -0.42 -0.00 -0.01 -0.04 0.93 0.46 2jxfA20 LEU 7 HD23 -0.54 -0.00 -0.11 -0.04 0.89 0.19 2jxfA20 GLU 8 H 0.10 0.70 -0.16 -0.55 8.60 8.70 2jxfA20 GLU 8 HA 0.21 0.02 0.46 -0.75 4.29 4.22 2jxfA20 GLU 8 HB2 0.08 0.16 0.18 -0.04 2.09 2.47 2jxfA20 GLU 8 HB3 0.05 -0.03 0.04 -0.04 1.99 2.01 2jxfA20 GLU 8 HG2 0.03 0.04 0.04 -0.04 2.34 2.41 2jxfA20 GLU 8 HG3 0.08 -0.05 -0.06 -0.04 2.34 2.26 2jxfA20 VAL 9 H 0.11 0.40 -0.15 -0.55 8.24 8.05 2jxfA20 VAL 9 HA 0.04 0.02 0.43 -0.75 4.13 3.87 2jxfA20 VAL 9 HB 0.10 0.12 0.22 -0.04 2.12 2.52 2jxfA20 VAL 9 HG13 0.04 -0.01 -0.03 -0.04 0.97 0.94 2jxfA20 VAL 9 HG23 0.05 0.03 0.08 -0.04 0.95 1.06 2jxfA20 PHE 10 H 0.24 0.60 -0.13 -0.55 8.34 8.50 2jxfA20 PHE 10 HA 0.05 -0.00 0.39 -0.75 4.62 4.30 2jxfA20 PHE 10 HB2 0.00 -0.01 0.11 -0.04 3.15 3.21 2jxfA20 PHE 10 HB3 -0.01 0.07 0.28 -0.04 3.06 3.35 2jxfA20 PHE 10 HD2 -0.12 0.04 0.05 -0.04 7.28 7.21 2jxfA20 PHE 10 HE2 -0.23 -0.00 -0.02 -0.04 7.38 7.09 2jxfA20 PHE 10 HZ -0.05 0.00 -0.02 -0.04 7.32 7.21 2jxfA20 TRP 11 H 0.25 0.69 -0.17 -0.55 7.97 8.18 2jxfA20 TRP 11 HA -0.41 -0.03 0.40 -0.75 4.62 3.83 2jxfA20 TRP 11 HB2 -0.07 0.25 0.30 -0.04 3.23 3.68 2jxfA20 TRP 11 HB3 -0.10 0.03 0.11 -0.04 3.23 3.23 2jxfA20 TRP 11 HD1 -0.15 -0.02 -0.03 -0.04 7.22 6.98 2jxfA20 TRP 11 HE1 -0.15 -0.01 -0.01 -0.04 10.20 9.99 2jxfA20 TRP 11 HE3 -0.22 -0.14 0.20 -0.04 7.59 7.39 2jxfA20 TRP 11 HZ2 -0.17 0.01 -0.01 -0.04 7.44 7.23 2jxfA20 TRP 11 HZ3 -0.38 -0.01 -0.07 -0.04 7.13 6.63 2jxfA20 TRP 11 HH2 -0.30 0.02 -0.01 -0.04 7.19 6.86 2jxfA20 ALA 12 H 0.15 0.69 -0.07 -0.55 8.40 8.63 2jxfA20 ALA 12 HA 0.01 -0.03 0.40 -0.75 4.34 3.96 2jxfA20 ALA 12 HB3 -0.10 0.04 0.13 -0.04 1.41 1.44 2jxfA20 LYS 13 H 0.05 0.51 -0.24 -0.55 8.42 8.18 2jxfA20 LYS 13 HA 0.10 -0.00 0.42 -0.75 4.32 4.08 2jxfA20 LYS 13 HB2 0.05 0.04 0.15 -0.04 1.87 2.07 2jxfA20 LYS 13 HB3 0.00 0.16 0.20 -0.04 1.79 2.11 2jxfA20 LYS 13 HG2 0.04 -0.02 -0.10 -0.04 1.46 1.34 2jxfA20 LYS 13 HG3 0.06 -0.03 0.06 -0.04 1.46 1.51 2jxfA20 LYS 13 HD2 0.08 0.01 0.02 -0.04 1.69 1.75 2jxfA20 LYS 13 HD3 0.06 -0.01 -0.00 -0.04 1.68 1.69 2jxfA20 LYS 13 HE2 0.05 -0.01 -0.00 -0.04 2.99 2.99 2jxfA20 LYS 13 HE3 0.05 -0.01 -0.00 -0.04 2.99 2.99 2jxfA20 HIS 14 H 0.05 0.54 -0.06 -0.55 8.41 8.39 2jxfA20 HIS 14 HA 0.04 0.01 0.45 -0.75 4.63 4.37 2jxfA20 HIS 14 HB2 -0.50 0.09 0.16 -0.04 3.26 2.98 2jxfA20 HIS 14 HB3 0.16 0.07 0.18 -0.04 3.20 3.57 2jxfA20 HIS 14 HD2 0.15 -0.05 -0.04 -0.04 6.97 6.99 2jxfA20 HIS 14 HE1 -0.04 -0.01 -0.00 -0.04 7.75 7.66 2jxfA20 MET 15 H 0.38 0.95 0.07 -0.55 8.47 9.32 2jxfA20 MET 15 HA 0.21 -0.01 0.43 -0.75 4.52 4.39 2jxfA20 MET 15 HB2 0.08 0.18 0.15 -0.04 2.15 2.52 2jxfA20 MET 15 HB3 0.15 -0.02 -0.00 -0.04 2.03 2.12 2jxfA20 MET 15 HG2 -0.71 -0.02 0.03 -0.04 2.63 1.89 2jxfA20 MET 15 HG3 -0.72 -0.02 -0.03 -0.04 2.56 1.74 2jxfA20 MET 15 HE3 -0.50 -0.01 0.02 -0.04 2.10 1.57 2jxfA20 TRP 16 H 0.43 0.83 -0.06 -0.55 7.97 8.62 2jxfA20 TRP 16 HA 0.05 -0.02 0.44 -0.75 4.62 4.34 2jxfA20 TRP 16 HB2 0.04 0.31 0.22 -0.04 3.23 3.75 2jxfA20 TRP 16 HB3 0.03 0.01 0.02 -0.04 3.23 3.25 2jxfA20 TRP 16 HD1 0.02 0.00 -0.01 -0.04 7.22 7.19 2jxfA20 TRP 16 HE1 0.01 -0.00 0.00 -0.04 10.20 10.16 2jxfA20 TRP 16 HE3 0.01 -0.03 -0.10 -0.04 7.59 7.43 2jxfA20 TRP 16 HZ2 0.00 0.00 -0.00 -0.04 7.44 7.40 2jxfA20 TRP 16 HZ3 -0.02 -0.01 -0.03 -0.04 7.13 7.04 2jxfA20 TRP 16 HH2 -0.01 -0.00 -0.01 -0.04 7.19 7.13 2jxfA20 ASN 17 H 0.27 0.47 -0.31 -0.55 8.53 8.42 2jxfA20 ASN 17 HA 0.06 -0.01 0.46 -0.75 4.76 4.53 2jxfA20 ASN 17 HB2 0.09 0.18 0.21 -0.04 2.88 3.32 2jxfA20 ASN 17 HB3 0.11 0.12 0.18 -0.04 2.79 3.16 2jxfA20 ASN 17 HD21 -0.07 0.01 0.02 -0.04 7.03 6.94 2jxfA20 ASN 17 HD22 -0.02 -0.03 0.00 -0.04 7.74 7.65 2jxfA20 PHE 18 H 0.34 0.53 -0.15 -0.55 8.34 8.51 2jxfA20 PHE 18 HA 0.06 -0.02 0.41 -0.75 4.62 4.32 2jxfA20 PHE 18 HB2 0.17 0.01 0.15 -0.04 3.15 3.44 2jxfA20 PHE 18 HB3 0.09 0.29 0.26 -0.04 3.06 3.66 2jxfA20 PHE 18 HD2 0.04 0.02 -0.01 -0.04 7.28 7.29 2jxfA20 PHE 18 HE2 0.01 -0.01 -0.02 -0.04 7.38 7.33 2jxfA20 PHE 18 HZ 0.01 -0.00 -0.01 -0.04 7.32 7.27 2jxfA20 ILE 19 H 0.08 0.45 -0.27 -0.55 8.25 7.97 2jxfA20 ILE 19 HA -0.26 -0.00 0.45 -0.75 4.18 3.61 2jxfA20 ILE 19 HB -0.33 0.18 0.24 -0.04 1.89 1.94 2jxfA20 ILE 19 HG12 -0.27 -0.03 0.03 -0.04 1.49 1.18 2jxfA20 ILE 19 HG13 -0.03 -0.04 0.02 -0.04 1.21 1.11 2jxfA20 ILE 19 HG23 -0.62 -0.02 -0.07 -0.04 0.93 0.19 2jxfA20 ILE 19 HD13 0.06 0.00 -0.04 -0.04 0.88 0.87 2jxfA20 SER 20 H -0.14 0.48 -0.14 -0.55 8.46 8.12 2jxfA20 SER 20 HA -0.14 -0.01 0.41 -0.75 4.49 4.01 2jxfA20 SER 20 HB2 -0.05 0.20 0.26 -0.04 3.95 4.33 2jxfA20 SER 20 HB3 -0.05 -0.05 0.05 -0.04 3.93 3.83 2jxfA20 GLY 21 H -0.10 0.53 -0.18 -0.55 8.43 8.13 2jxfA20 GLY 21 HA2 -0.03 0.01 0.43 -0.51 4.01 3.92 2jxfA20 GLY 21 HA3 -0.09 0.07 0.33 -0.51 4.01 3.81 2jxfA20 ILE 22 H -0.26 0.46 -0.12 -0.55 8.25 7.78 2jxfA20 ILE 22 HA -0.14 0.00 0.44 -0.75 4.18 3.73 2jxfA20 ILE 22 HB -0.27 0.13 0.21 -0.04 1.89 1.92 2jxfA20 ILE 22 HG12 -0.30 -0.05 0.04 -0.04 1.49 1.15 2jxfA20 ILE 22 HG13 -0.61 0.09 0.11 -0.04 1.21 0.76 2jxfA20 ILE 22 HG23 -0.14 -0.02 -0.03 -0.04 0.93 0.70 2jxfA20 ILE 22 HD13 -0.63 -0.01 -0.04 -0.04 0.88 0.16 2jxfA20 GLN 23 H -0.13 0.64 -0.18 -0.55 8.47 8.25 2jxfA20 GLN 23 HA -0.09 -0.02 0.37 -0.75 4.36 3.86 2jxfA20 GLN 23 HB2 -0.14 0.14 0.15 -0.04 2.15 2.27 2jxfA20 GLN 23 HB3 -0.06 0.11 0.13 -0.04 2.02 2.16 2jxfA20 GLN 23 HG2 -0.07 -0.02 -0.02 -0.04 2.40 2.26 2jxfA20 GLN 23 HG3 -0.07 -0.04 0.07 -0.04 2.39 2.31 2jxfA20 GLN 23 HE21 -0.18 0.00 -0.05 -0.04 6.97 6.70 2jxfA20 GLN 23 HE22 -0.24 -0.04 -0.04 -0.04 7.69 7.34 2jxfA20 TYR 24 H 0.06 0.47 -0.28 -0.55 8.29 7.99 2jxfA20 TYR 24 HA -0.05 0.01 0.44 -0.75 4.56 4.20 2jxfA20 TYR 24 HB2 -0.05 -0.03 0.12 -0.04 3.06 3.06 2jxfA20 TYR 24 HB3 -0.07 0.22 0.24 -0.04 2.98 3.34 2jxfA20 TYR 24 HD2 -0.04 0.02 0.01 -0.04 7.15 7.09 2jxfA20 TYR 24 HE2 -0.02 -0.02 -0.02 -0.04 6.85 6.74 2jxfA20 LEU 25 H 0.00 0.44 -0.07 -0.55 8.37 8.19 2jxfA20 LEU 25 HA -0.30 0.03 0.41 -0.75 4.35 3.73 2jxfA20 LEU 25 HB2 -0.06 0.08 0.23 -0.04 1.64 1.86 2jxfA20 LEU 25 HB3 -0.08 -0.02 -0.02 -0.04 1.64 1.48 2jxfA20 LEU 25 HG -0.06 0.00 0.06 -0.04 1.64 1.60 2jxfA20 LEU 25 HD13 0.14 -0.01 0.02 -0.04 0.93 1.03 2jxfA20 LEU 25 HD23 -0.02 -0.02 0.00 -0.04 0.89 0.81 2jxfA20 ALA 26 H -0.10 0.70 -0.16 -0.55 8.40 8.28 2jxfA20 ALA 26 HA -0.08 -0.04 0.33 -0.75 4.34 3.79 2jxfA20 ALA 26 HB3 -0.08 0.04 0.08 -0.04 1.41 1.40 2jxfA20 GLY 27 H -0.14 0.39 -0.39 -0.55 8.43 7.75 2jxfA20 GLY 27 HA2 -0.08 0.01 0.52 -0.51 4.01 3.95 2jxfA20 GLY 27 HA3 -0.11 -0.00 0.32 -0.51 4.01 3.71 2jxfA20 LEU 28 H -0.23 0.35 -0.40 -0.55 8.37 7.55 2jxfA20 LEU 28 HA -0.14 0.09 0.74 -0.75 4.35 4.28 2jxfA20 LEU 28 HB2 -0.42 0.09 0.19 -0.04 1.64 1.46 2jxfA20 LEU 28 HB3 -0.20 -0.07 0.26 -0.04 1.64 1.58 2jxfA20 LEU 28 HG -0.17 0.01 0.04 -0.04 1.64 1.48 2jxfA20 LEU 28 HD13 -0.60 -0.03 -0.11 -0.04 0.93 0.15 2jxfA20 LEU 28 HD23 -0.19 -0.03 0.02 -0.04 0.89 0.65 2jxfA20 SER 29 H -0.09 0.21 -0.54 -0.55 8.46 7.50 2jxfA20 SER 29 HA -0.06 0.11 0.66 -0.75 4.49 4.45 2jxfA20 SER 29 HB2 -0.07 0.26 0.03 -0.04 3.95 4.13 2jxfA20 SER 29 HB3 -0.05 0.04 0.05 -0.04 3.93 3.93 2jxfA20 THR 30 H -0.04 0.10 0.05 -0.55 8.28 7.84 2jxfA20 THR 30 HA -0.03 0.18 0.41 -0.75 4.39 4.20 2jxfA20 THR 30 HB -0.02 0.01 0.07 -0.04 4.32 4.34 2jxfA20 THR 30 HG23 -0.02 0.02 -0.02 -0.04 1.22 1.15