============================================================================= 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 17.973 -2.496 1.319 -99.200 -91.000 TRP6 4 1.020 16.648 -3.345 3.128 -99.200 -91.000 PHE 10 1.000 6.292 -0.166 -4.499 -99.200 -91.000 TRP 11 1.040 6.702 -5.713 -0.756 -99.200 -91.000 TRP6 11 1.020 5.921 -7.549 0.570 -99.200 -91.000 HIS 14 0.900 1.473 -4.060 -4.600 -99.200 -91.000 TRP 16 1.040 -3.647 1.403 3.623 -99.200 -91.000 TRP6 16 1.020 -4.789 -0.014 5.181 -99.200 -91.000 PHE 18 1.000 -5.843 -7.009 -2.591 -99.200 -91.000 TYR 24 0.840 -13.377 3.966 -4.983 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jxfA9 GLN 1 HA -0.00 -0.05 0.17 -0.75 4.36 3.73 2jxfA9 GLN 1 HB2 0.01 0.02 0.07 -0.04 2.15 2.21 2jxfA9 GLN 1 HB3 0.02 -0.01 0.16 -0.04 2.02 2.15 2jxfA9 GLN 1 HG2 0.00 -0.03 -0.08 -0.04 2.40 2.25 2jxfA9 GLN 1 HG3 0.00 0.02 0.01 -0.04 2.39 2.38 2jxfA9 GLN 1 HE21 0.01 0.02 0.01 -0.04 6.97 6.97 2jxfA9 GLN 1 HE22 0.01 0.01 0.01 -0.04 7.69 7.68 2jxfA9 THR 2 H -0.02 0.21 0.10 -0.55 8.28 8.03 2jxfA9 THR 2 HA 0.09 0.16 0.90 -0.75 4.39 4.79 2jxfA9 THR 2 HB 0.14 -0.25 0.04 -0.04 4.32 4.22 2jxfA9 THR 2 HG23 0.23 0.05 -0.04 -0.04 1.22 1.43 2jxfA9 ASN 3 H 0.08 0.26 0.16 -0.55 8.53 8.49 2jxfA9 ASN 3 HA -0.03 0.15 0.62 -0.75 4.76 4.75 2jxfA9 ASN 3 HB2 0.03 0.06 0.11 -0.04 2.88 3.04 2jxfA9 ASN 3 HB3 0.06 0.04 0.02 -0.04 2.79 2.87 2jxfA9 ASN 3 HD21 0.01 -0.04 0.01 -0.04 7.03 6.97 2jxfA9 ASN 3 HD22 -0.04 0.05 0.02 -0.04 7.74 7.73 2jxfA9 TRP 4 H 0.25 0.11 -0.04 -0.55 7.97 7.74 2jxfA9 TRP 4 HA 0.00 0.12 0.46 -0.75 4.62 4.45 2jxfA9 TRP 4 HB2 -0.02 0.08 0.08 -0.04 3.23 3.33 2jxfA9 TRP 4 HB3 -0.01 0.00 0.14 -0.04 3.23 3.32 2jxfA9 TRP 4 HD1 -0.01 -0.02 0.05 -0.04 7.22 7.20 2jxfA9 TRP 4 HE1 -0.01 0.07 -0.01 -0.04 10.20 10.21 2jxfA9 TRP 4 HE3 -0.06 -0.03 -0.15 -0.04 7.59 7.31 2jxfA9 TRP 4 HZ2 -0.02 0.04 -0.02 -0.04 7.44 7.40 2jxfA9 TRP 4 HZ3 -0.07 0.02 -0.04 -0.04 7.13 7.00 2jxfA9 TRP 4 HH2 -0.03 0.04 -0.02 -0.04 7.19 7.13 2jxfA9 GLN 5 H -1.05 0.10 -0.27 -0.55 8.47 6.70 2jxfA9 GLN 5 HA -1.45 0.08 0.37 -0.75 4.36 2.61 2jxfA9 GLN 5 HB2 -0.73 0.01 0.09 -0.04 2.15 1.48 2jxfA9 GLN 5 HB3 -0.44 0.08 -0.03 -0.04 2.02 1.58 2jxfA9 GLN 5 HG2 -1.49 -0.02 0.03 -0.04 2.40 0.88 2jxfA9 GLN 5 HG3 -0.46 0.04 0.03 -0.04 2.39 1.96 2jxfA9 GLN 5 HE21 -0.13 0.01 0.01 -0.04 6.97 6.82 2jxfA9 GLN 5 HE22 -0.13 0.02 0.00 -0.04 7.69 7.54 2jxfA9 LYS 6 H -0.24 0.14 -0.40 -0.55 8.42 7.37 2jxfA9 LYS 6 HA -0.07 0.05 0.42 -0.75 4.32 3.97 2jxfA9 LYS 6 HB2 -0.05 0.19 0.21 -0.04 1.87 2.17 2jxfA9 LYS 6 HB3 -0.03 -0.00 0.03 -0.04 1.79 1.75 2jxfA9 LYS 6 HG2 -0.10 -0.03 0.05 -0.04 1.46 1.34 2jxfA9 LYS 6 HG3 -0.07 0.04 0.10 -0.04 1.46 1.48 2jxfA9 LYS 6 HD2 -0.04 0.01 0.02 -0.04 1.69 1.64 2jxfA9 LYS 6 HD3 -0.03 -0.02 0.04 -0.04 1.68 1.63 2jxfA9 LYS 6 HE2 -0.05 0.01 0.00 -0.04 2.99 2.92 2jxfA9 LYS 6 HE3 -0.03 0.01 0.00 -0.04 2.99 2.93 2jxfA9 LEU 7 H 0.00 0.45 -0.15 -0.55 8.37 8.12 2jxfA9 LEU 7 HA 0.38 0.00 0.40 -0.75 4.35 4.38 2jxfA9 LEU 7 HB2 0.16 0.01 0.14 -0.04 1.64 1.90 2jxfA9 LEU 7 HB3 0.15 0.18 0.24 -0.04 1.64 2.16 2jxfA9 LEU 7 HG 0.12 0.01 -0.23 -0.04 1.64 1.50 2jxfA9 LEU 7 HD13 0.51 -0.01 0.03 -0.04 0.93 1.42 2jxfA9 LEU 7 HD23 0.13 -0.00 0.00 -0.04 0.89 0.97 2jxfA9 GLU 8 H -0.04 0.48 -0.21 -0.55 8.60 8.29 2jxfA9 GLU 8 HA 0.01 0.01 0.40 -0.75 4.29 3.96 2jxfA9 GLU 8 HB2 -0.23 0.11 0.20 -0.04 2.09 2.12 2jxfA9 GLU 8 HB3 -0.07 0.01 0.00 -0.04 1.99 1.89 2jxfA9 GLU 8 HG2 0.05 -0.02 0.03 -0.04 2.34 2.36 2jxfA9 GLU 8 HG3 0.18 -0.02 0.02 -0.04 2.34 2.48 2jxfA9 VAL 9 H -0.00 0.39 -0.18 -0.55 8.24 7.90 2jxfA9 VAL 9 HA 0.05 0.03 0.46 -0.75 4.13 3.92 2jxfA9 VAL 9 HB 0.04 0.11 0.23 -0.04 2.12 2.46 2jxfA9 VAL 9 HG13 0.04 -0.02 -0.03 -0.04 0.97 0.91 2jxfA9 VAL 9 HG23 -0.06 0.02 0.06 -0.04 0.95 0.93 2jxfA9 PHE 10 H 0.25 0.78 0.03 -0.55 8.34 8.85 2jxfA9 PHE 10 HA 0.09 -0.02 0.39 -0.75 4.62 4.32 2jxfA9 PHE 10 HB2 0.06 -0.01 0.08 -0.04 3.15 3.24 2jxfA9 PHE 10 HB3 0.12 0.06 0.26 -0.04 3.06 3.45 2jxfA9 PHE 10 HD2 0.13 -0.00 0.03 -0.04 7.28 7.39 2jxfA9 PHE 10 HE2 0.04 0.00 -0.04 -0.04 7.38 7.34 2jxfA9 PHE 10 HZ -0.08 0.01 -0.03 -0.04 7.32 7.18 2jxfA9 TRP 11 H 0.33 0.82 -0.15 -0.55 7.97 8.42 2jxfA9 TRP 11 HA -0.32 -0.04 0.37 -0.75 4.62 3.88 2jxfA9 TRP 11 HB2 0.02 0.25 0.25 -0.04 3.23 3.71 2jxfA9 TRP 11 HB3 -0.01 0.01 0.04 -0.04 3.23 3.23 2jxfA9 TRP 11 HD1 0.01 0.01 0.03 -0.04 7.22 7.22 2jxfA9 TRP 11 HE1 0.04 -0.01 -0.00 -0.04 10.20 10.18 2jxfA9 TRP 11 HE3 0.02 0.03 -0.05 -0.04 7.59 7.54 2jxfA9 TRP 11 HZ2 0.03 -0.00 -0.00 -0.04 7.44 7.42 2jxfA9 TRP 11 HZ3 0.02 0.00 -0.01 -0.04 7.13 7.10 2jxfA9 TRP 11 HH2 0.01 0.00 -0.00 -0.04 7.19 7.16 2jxfA9 ALA 12 H 0.18 0.43 -0.25 -0.55 8.40 8.22 2jxfA9 ALA 12 HA 0.08 0.00 0.47 -0.75 4.34 4.14 2jxfA9 ALA 12 HB3 0.06 0.04 0.13 -0.04 1.41 1.61 2jxfA9 LYS 13 H 0.04 0.40 -0.10 -0.55 8.42 8.21 2jxfA9 LYS 13 HA 0.15 -0.00 0.42 -0.75 4.32 4.13 2jxfA9 LYS 13 HB2 0.11 -0.00 0.13 -0.04 1.87 2.08 2jxfA9 LYS 13 HB3 0.10 0.19 0.20 -0.04 1.79 2.24 2jxfA9 LYS 13 HG2 0.17 0.00 -0.07 -0.04 1.46 1.52 2jxfA9 LYS 13 HG3 0.13 -0.06 0.04 -0.04 1.46 1.54 2jxfA9 LYS 13 HD2 0.12 -0.01 0.01 -0.04 1.69 1.76 2jxfA9 LYS 13 HD3 0.11 0.00 0.02 -0.04 1.68 1.78 2jxfA9 LYS 13 HE2 0.20 0.01 0.00 -0.04 2.99 3.15 2jxfA9 LYS 13 HE3 0.12 -0.00 -0.01 -0.04 2.99 3.05 2jxfA9 HIS 14 H -0.18 0.52 -0.19 -0.55 8.41 8.01 2jxfA9 HIS 14 HA -0.13 0.02 0.44 -0.75 4.63 4.21 2jxfA9 HIS 14 HB2 -0.72 -0.02 0.06 -0.04 3.26 2.54 2jxfA9 HIS 14 HB3 -0.62 0.18 0.20 -0.04 3.20 2.91 2jxfA9 HIS 14 HD2 -0.68 0.01 -0.02 -0.04 6.97 6.24 2jxfA9 HIS 14 HE1 -0.05 -0.00 -0.02 -0.04 7.75 7.63 2jxfA9 MET 15 H -0.22 0.59 0.01 -0.55 8.47 8.30 2jxfA9 MET 15 HA -0.38 0.02 0.47 -0.75 4.52 3.87 2jxfA9 MET 15 HB2 -0.30 0.15 0.20 -0.04 2.15 2.16 2jxfA9 MET 15 HB3 -0.01 0.03 0.13 -0.04 2.03 2.13 2jxfA9 MET 15 HG2 -0.09 -0.01 0.01 -0.04 2.63 2.51 2jxfA9 MET 15 HG3 -0.22 -0.04 0.08 -0.04 2.56 2.35 2jxfA9 MET 15 HE3 -0.59 -0.01 -0.02 -0.04 2.10 1.44 2jxfA9 TRP 16 H 0.18 0.83 0.02 -0.55 7.97 8.45 2jxfA9 TRP 16 HA -0.02 -0.01 0.44 -0.75 4.62 4.28 2jxfA9 TRP 16 HB2 -0.02 0.06 0.14 -0.04 3.23 3.36 2jxfA9 TRP 16 HB3 -0.02 0.06 0.10 -0.04 3.23 3.33 2jxfA9 TRP 16 HD1 -0.00 0.02 -0.06 -0.04 7.22 7.14 2jxfA9 TRP 16 HE1 0.00 0.01 -0.02 -0.04 10.20 10.15 2jxfA9 TRP 16 HE3 -0.01 0.01 0.01 -0.04 7.59 7.56 2jxfA9 TRP 16 HZ2 0.00 0.01 -0.02 -0.04 7.44 7.40 2jxfA9 TRP 16 HZ3 0.01 0.01 -0.00 -0.04 7.13 7.11 2jxfA9 TRP 16 HH2 0.00 0.01 -0.01 -0.04 7.19 7.16 2jxfA9 ASN 17 H 0.04 0.49 -0.41 -0.55 8.53 8.10 2jxfA9 ASN 17 HA -0.11 -0.03 0.42 -0.75 4.76 4.28 2jxfA9 ASN 17 HB2 0.03 0.14 0.20 -0.04 2.88 3.21 2jxfA9 ASN 17 HB3 -0.04 0.22 0.24 -0.04 2.79 3.17 2jxfA9 ASN 17 HD21 -0.00 -0.00 0.04 -0.04 7.03 7.03 2jxfA9 ASN 17 HD22 -0.03 -0.02 0.01 -0.04 7.74 7.66 2jxfA9 PHE 18 H -0.05 0.45 -0.29 -0.55 8.34 7.90 2jxfA9 PHE 18 HA -0.18 -0.01 0.41 -0.75 4.62 4.09 2jxfA9 PHE 18 HB2 -0.32 0.03 0.18 -0.04 3.15 3.00 2jxfA9 PHE 18 HB3 -0.23 0.25 0.23 -0.04 3.06 3.27 2jxfA9 PHE 18 HD2 -0.15 0.01 -0.05 -0.04 7.28 7.06 2jxfA9 PHE 18 HE2 -0.08 -0.01 -0.01 -0.04 7.38 7.24 2jxfA9 PHE 18 HZ -0.06 -0.01 -0.00 -0.04 7.32 7.21 2jxfA9 ILE 19 H -0.18 0.38 -0.23 -0.55 8.25 7.67 2jxfA9 ILE 19 HA -0.31 0.01 0.49 -0.75 4.18 3.61 2jxfA9 ILE 19 HB -0.76 0.13 0.25 -0.04 1.89 1.47 2jxfA9 ILE 19 HG12 -0.09 -0.02 0.02 -0.04 1.49 1.36 2jxfA9 ILE 19 HG13 -0.05 -0.03 0.01 -0.04 1.21 1.11 2jxfA9 ILE 19 HG23 -1.16 -0.02 -0.06 -0.04 0.93 -0.35 2jxfA9 ILE 19 HD13 0.15 -0.00 -0.03 -0.04 0.88 0.96 2jxfA9 SER 20 H -0.56 0.70 -0.05 -0.55 8.46 8.00 2jxfA9 SER 20 HA -0.36 -0.03 0.35 -0.75 4.49 3.70 2jxfA9 SER 20 HB2 -0.25 0.15 0.26 -0.04 3.95 4.06 2jxfA9 SER 20 HB3 -0.18 -0.03 -0.01 -0.04 3.93 3.68 2jxfA9 GLY 21 H -0.26 0.57 -0.18 -0.55 8.43 8.01 2jxfA9 GLY 21 HA2 -0.12 0.02 0.38 -0.51 4.01 3.78 2jxfA9 GLY 21 HA3 -0.19 0.06 0.28 -0.51 4.01 3.65 2jxfA9 ILE 22 H -0.32 0.39 -0.19 -0.55 8.25 7.58 2jxfA9 ILE 22 HA -0.16 0.02 0.40 -0.75 4.18 3.69 2jxfA9 ILE 22 HB -0.28 0.10 0.23 -0.04 1.89 1.90 2jxfA9 ILE 22 HG12 -0.63 0.19 0.15 -0.04 1.49 1.16 2jxfA9 ILE 22 HG13 -0.49 -0.04 0.04 -0.04 1.21 0.67 2jxfA9 ILE 22 HG23 -0.14 -0.02 -0.06 -0.04 0.93 0.67 2jxfA9 ILE 22 HD13 -0.26 -0.02 0.01 -0.04 0.88 0.57 2jxfA9 GLN 23 H -0.21 0.81 -0.07 -0.55 8.47 8.46 2jxfA9 GLN 23 HA -0.09 -0.04 0.26 -0.75 4.36 3.73 2jxfA9 GLN 23 HB2 -0.24 0.20 0.07 -0.04 2.15 2.15 2jxfA9 GLN 23 HB3 -0.13 0.10 0.02 -0.04 2.02 1.97 2jxfA9 GLN 23 HG2 -0.05 -0.01 -0.04 -0.04 2.40 2.26 2jxfA9 GLN 23 HG3 -0.06 -0.14 -0.08 -0.04 2.39 2.08 2jxfA9 GLN 23 HE21 -0.28 0.03 -0.07 -0.04 6.97 6.61 2jxfA9 GLN 23 HE22 -0.08 -0.00 -0.02 -0.04 7.69 7.55 2jxfA9 TYR 24 H 0.02 0.61 -0.34 -0.55 8.29 8.03 2jxfA9 TYR 24 HA -0.07 -0.06 0.13 -0.75 4.56 3.81 2jxfA9 TYR 24 HB2 -0.09 -0.01 0.05 -0.04 3.06 2.97 2jxfA9 TYR 24 HB3 -0.11 0.16 0.18 -0.04 2.98 3.17 2jxfA9 TYR 24 HD2 -0.06 0.08 -0.05 -0.04 7.15 7.08 2jxfA9 TYR 24 HE2 -0.04 -0.01 -0.00 -0.04 6.85 6.75 2jxfA9 LEU 25 H -0.03 0.41 -0.50 -0.55 8.37 7.71 2jxfA9 LEU 25 HA -0.22 0.04 0.65 -0.75 4.35 4.07 2jxfA9 LEU 25 HB2 -0.04 0.19 0.20 -0.04 1.64 1.95 2jxfA9 LEU 25 HB3 -0.07 -0.04 0.02 -0.04 1.64 1.51 2jxfA9 LEU 25 HG -0.04 -0.03 0.09 -0.04 1.64 1.61 2jxfA9 LEU 25 HD13 0.12 -0.01 -0.03 -0.04 0.93 0.97 2jxfA9 LEU 25 HD23 -0.03 -0.02 0.02 -0.04 0.89 0.81 2jxfA9 ALA 26 H -0.10 0.34 -0.25 -0.55 8.40 7.85 2jxfA9 ALA 26 HA -0.07 0.07 0.58 -0.75 4.34 4.16 2jxfA9 ALA 26 HB3 -0.06 0.03 0.14 -0.04 1.41 1.48 2jxfA9 GLY 27 H -0.15 0.30 -0.70 -0.55 8.43 7.34 2jxfA9 GLY 27 HA2 -0.11 -0.03 0.27 -0.51 4.01 3.62 2jxfA9 GLY 27 HA3 -0.08 0.17 0.77 -0.51 4.01 4.36 2jxfA9 LEU 28 H -0.30 0.28 -0.04 -0.55 8.37 7.76 2jxfA9 LEU 28 HA -0.41 0.08 0.46 -0.75 4.35 3.72 2jxfA9 LEU 28 HB2 -0.21 -0.09 -0.21 -0.04 1.64 1.09 2jxfA9 LEU 28 HB3 -0.08 0.10 0.07 -0.04 1.64 1.68 2jxfA9 LEU 28 HG 0.00 -0.01 0.17 -0.04 1.64 1.76 2jxfA9 LEU 28 HD13 -0.11 -0.01 0.03 -0.04 0.93 0.81 2jxfA9 LEU 28 HD23 0.04 -0.02 0.08 -0.04 0.89 0.94 2jxfA9 SER 29 H -0.08 0.22 -0.78 -0.55 8.46 7.27 2jxfA9 SER 29 HA -0.01 -0.11 0.17 -0.75 4.49 3.78 2jxfA9 SER 29 HB2 -0.00 0.24 -0.16 -0.04 3.95 3.98 2jxfA9 SER 29 HB3 -0.01 0.03 -0.19 -0.04 3.93 3.72 2jxfA9 THR 30 H -0.01 0.06 -0.02 -0.55 8.28 7.77 2jxfA9 THR 30 HA -0.01 -0.02 0.19 -0.75 4.39 3.80 2jxfA9 THR 30 HB -0.01 0.21 -0.05 -0.04 4.32 4.42 2jxfA9 THR 30 HG23 0.01 -0.01 0.04 -0.04 1.22 1.21