============================================================================= 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 17.503 -0.937 -4.015 -99.200 -91.000 TRP6 4 1.020 15.838 -2.385 -4.954 -99.200 -91.000 PHE 10 1.000 7.277 3.450 -3.282 -99.200 -91.000 TRP 11 1.040 6.553 -2.881 -3.995 -99.200 -91.000 TRP6 11 1.020 5.531 -5.036 -4.237 -99.200 -91.000 HIS 14 0.900 1.116 2.041 -5.658 -99.200 -91.000 TRP 16 1.040 -2.878 -1.512 4.851 -99.200 -91.000 TRP6 16 1.020 -3.402 -3.850 4.759 -99.200 -91.000 PHE 18 1.000 -5.179 -4.184 -5.311 -99.200 -91.000 TYR 24 0.840 -14.757 5.013 -1.484 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jxfA28 GLN 1 HA 0.09 -0.16 0.22 -0.75 4.36 3.76 2jxfA28 GLN 1 HB2 0.05 -0.04 0.01 -0.04 2.15 2.12 2jxfA28 GLN 1 HB3 0.02 0.02 0.06 -0.04 2.02 2.08 2jxfA28 GLN 1 HG2 0.01 0.02 0.04 -0.04 2.40 2.43 2jxfA28 GLN 1 HG3 0.03 0.01 0.11 -0.04 2.39 2.49 2jxfA28 GLN 1 HE21 0.01 0.02 0.00 -0.04 6.97 6.96 2jxfA28 GLN 1 HE22 0.02 0.01 -0.02 -0.04 7.69 7.66 2jxfA28 THR 2 H 0.17 -0.06 0.04 -0.55 8.28 7.88 2jxfA28 THR 2 HA 0.05 0.19 0.47 -0.75 4.39 4.35 2jxfA28 THR 2 HB 0.06 0.32 -0.01 -0.04 4.32 4.65 2jxfA28 THR 2 HG23 0.14 -0.00 -0.06 -0.04 1.22 1.26 2jxfA28 ASN 3 H 0.00 0.26 0.15 -0.55 8.53 8.40 2jxfA28 ASN 3 HA -0.04 0.09 0.42 -0.75 4.76 4.48 2jxfA28 ASN 3 HB2 -0.18 0.03 0.12 -0.04 2.88 2.81 2jxfA28 ASN 3 HB3 -0.23 0.04 0.05 -0.04 2.79 2.61 2jxfA28 ASN 3 HD21 -0.12 -0.03 0.05 -0.04 7.03 6.90 2jxfA28 ASN 3 HD22 -0.08 0.06 0.02 -0.04 7.74 7.70 2jxfA28 TRP 4 H 0.16 0.05 -0.42 -0.55 7.97 7.22 2jxfA28 TRP 4 HA -0.00 0.10 0.39 -0.75 4.62 4.35 2jxfA28 TRP 4 HB2 -0.01 -0.12 0.09 -0.04 3.23 3.15 2jxfA28 TRP 4 HB3 -0.02 0.09 -0.02 -0.04 3.23 3.24 2jxfA28 TRP 4 HD1 -0.01 -0.02 0.01 -0.04 7.22 7.15 2jxfA28 TRP 4 HE1 -0.02 0.05 -0.00 -0.04 10.20 10.18 2jxfA28 TRP 4 HE3 -0.04 -0.04 0.04 -0.04 7.59 7.51 2jxfA28 TRP 4 HZ2 -0.02 0.03 -0.01 -0.04 7.44 7.40 2jxfA28 TRP 4 HZ3 -0.10 0.02 -0.01 -0.04 7.13 7.00 2jxfA28 TRP 4 HH2 -0.05 0.03 -0.01 -0.04 7.19 7.12 2jxfA28 GLN 5 H 0.19 0.23 -0.15 -0.55 8.47 8.20 2jxfA28 GLN 5 HA 0.12 0.07 0.40 -0.75 4.36 4.20 2jxfA28 GLN 5 HB2 0.08 0.19 0.18 -0.04 2.15 2.56 2jxfA28 GLN 5 HB3 0.06 0.03 -0.02 -0.04 2.02 2.06 2jxfA28 GLN 5 HG2 0.08 -0.06 0.05 -0.04 2.40 2.43 2jxfA28 GLN 5 HG3 0.05 0.05 0.03 -0.04 2.39 2.48 2jxfA28 GLN 5 HE21 0.04 0.02 -0.01 -0.04 6.97 6.98 2jxfA28 GLN 5 HE22 0.03 0.01 0.01 -0.04 7.69 7.70 2jxfA28 LYS 6 H 0.06 0.17 -0.26 -0.55 8.42 7.83 2jxfA28 LYS 6 HA 0.07 0.05 0.46 -0.75 4.32 4.15 2jxfA28 LYS 6 HB2 0.02 -0.00 0.10 -0.04 1.87 1.94 2jxfA28 LYS 6 HB3 -0.02 0.13 0.12 -0.04 1.79 1.97 2jxfA28 LYS 6 HG2 0.05 -0.04 0.00 -0.04 1.46 1.43 2jxfA28 LYS 6 HG3 0.05 0.00 0.07 -0.04 1.46 1.54 2jxfA28 LYS 6 HD2 0.01 0.02 0.00 -0.04 1.69 1.68 2jxfA28 LYS 6 HD3 -0.02 -0.01 0.01 -0.04 1.68 1.63 2jxfA28 LYS 6 HE2 -0.10 -0.00 0.00 -0.04 2.99 2.85 2jxfA28 LYS 6 HE3 -0.14 0.01 -0.04 -0.04 2.99 2.77 2jxfA28 LEU 7 H 0.06 0.38 -0.28 -0.55 8.37 7.98 2jxfA28 LEU 7 HA 0.23 -0.01 0.40 -0.75 4.35 4.21 2jxfA28 LEU 7 HB2 -0.19 0.01 0.13 -0.04 1.64 1.55 2jxfA28 LEU 7 HB3 0.14 0.21 0.20 -0.04 1.64 2.15 2jxfA28 LEU 7 HG 0.23 -0.06 0.07 -0.04 1.64 1.84 2jxfA28 LEU 7 HD13 -0.71 -0.01 -0.01 -0.04 0.93 0.16 2jxfA28 LEU 7 HD23 0.05 0.01 -0.13 -0.04 0.89 0.77 2jxfA28 GLU 8 H 0.15 0.40 -0.20 -0.55 8.60 8.40 2jxfA28 GLU 8 HA 0.14 0.04 0.44 -0.75 4.29 4.16 2jxfA28 GLU 8 HB2 0.10 0.16 0.19 -0.04 2.09 2.49 2jxfA28 GLU 8 HB3 0.08 0.01 0.01 -0.04 1.99 2.05 2jxfA28 GLU 8 HG2 0.05 0.01 0.04 -0.04 2.34 2.40 2jxfA28 GLU 8 HG3 0.04 -0.02 0.06 -0.04 2.34 2.38 2jxfA28 VAL 9 H 0.14 0.25 -0.13 -0.55 8.24 7.94 2jxfA28 VAL 9 HA 0.09 0.05 0.44 -0.75 4.13 3.95 2jxfA28 VAL 9 HB 0.12 0.10 0.17 -0.04 2.12 2.47 2jxfA28 VAL 9 HG13 0.07 -0.00 -0.05 -0.04 0.97 0.95 2jxfA28 VAL 9 HG23 0.06 0.01 0.06 -0.04 0.95 1.04 2jxfA28 PHE 10 H 0.29 0.63 -0.09 -0.55 8.34 8.62 2jxfA28 PHE 10 HA 0.08 -0.00 0.39 -0.75 4.62 4.34 2jxfA28 PHE 10 HB2 0.06 -0.00 0.06 -0.04 3.15 3.23 2jxfA28 PHE 10 HB3 0.10 0.04 0.25 -0.04 3.06 3.40 2jxfA28 PHE 10 HD2 0.12 0.02 0.02 -0.04 7.28 7.40 2jxfA28 PHE 10 HE2 0.10 0.00 -0.02 -0.04 7.38 7.42 2jxfA28 PHE 10 HZ 0.09 0.01 -0.02 -0.04 7.32 7.36 2jxfA28 TRP 11 H 0.38 0.76 -0.10 -0.55 7.97 8.47 2jxfA28 TRP 11 HA -0.33 -0.02 0.42 -0.75 4.62 3.94 2jxfA28 TRP 11 HB2 0.06 0.28 0.24 -0.04 3.23 3.77 2jxfA28 TRP 11 HB3 -0.00 0.02 0.06 -0.04 3.23 3.26 2jxfA28 TRP 11 HD1 0.05 -0.01 0.03 -0.04 7.22 7.25 2jxfA28 TRP 11 HE1 -0.01 -0.01 0.01 -0.04 10.20 10.15 2jxfA28 TRP 11 HE3 -0.00 0.02 -0.06 -0.04 7.59 7.50 2jxfA28 TRP 11 HZ2 -0.04 0.00 -0.00 -0.04 7.44 7.36 2jxfA28 TRP 11 HZ3 -0.01 0.01 -0.02 -0.04 7.13 7.07 2jxfA28 TRP 11 HH2 -0.04 0.01 -0.01 -0.04 7.19 7.11 2jxfA28 ALA 12 H 0.20 0.51 -0.17 -0.55 8.40 8.39 2jxfA28 ALA 12 HA 0.10 -0.02 0.42 -0.75 4.34 4.09 2jxfA28 ALA 12 HB3 0.04 0.05 0.13 -0.04 1.41 1.59 2jxfA28 LYS 13 H 0.01 0.44 -0.33 -0.55 8.42 7.98 2jxfA28 LYS 13 HA 0.10 0.02 0.46 -0.75 4.32 4.15 2jxfA28 LYS 13 HB2 0.04 0.11 0.18 -0.04 1.87 2.16 2jxfA28 LYS 13 HB3 -0.05 0.05 0.17 -0.04 1.79 1.92 2jxfA28 LYS 13 HG2 0.06 -0.02 0.06 -0.04 1.46 1.52 2jxfA28 LYS 13 HG3 0.06 -0.01 0.02 -0.04 1.46 1.48 2jxfA28 LYS 13 HD2 -0.03 0.02 -0.15 -0.04 1.69 1.49 2jxfA28 LYS 13 HD3 0.01 -0.05 -0.09 -0.04 1.68 1.52 2jxfA28 LYS 13 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.91 2jxfA28 LYS 13 HE3 0.03 -0.00 -0.01 -0.04 2.99 2.97 2jxfA28 HIS 14 H -0.17 0.48 0.01 -0.55 8.41 8.19 2jxfA28 HIS 14 HA -0.13 0.03 0.44 -0.75 4.63 4.21 2jxfA28 HIS 14 HB2 -0.51 0.04 0.16 -0.04 3.26 2.91 2jxfA28 HIS 14 HB3 -0.53 0.09 0.13 -0.04 3.20 2.85 2jxfA28 HIS 14 HD2 -0.13 -0.05 0.01 -0.04 6.97 6.76 2jxfA28 HIS 14 HE1 -0.05 -0.00 0.00 -0.04 7.75 7.65 2jxfA28 MET 15 H -0.13 0.62 -0.13 -0.55 8.47 8.28 2jxfA28 MET 15 HA -0.12 0.01 0.44 -0.75 4.52 4.10 2jxfA28 MET 15 HB2 -0.01 0.05 0.25 -0.04 2.15 2.40 2jxfA28 MET 15 HB3 0.09 -0.03 0.02 -0.04 2.03 2.07 2jxfA28 MET 15 HG2 -0.80 -0.03 0.04 -0.04 2.63 1.80 2jxfA28 MET 15 HG3 -0.34 -0.03 -0.08 -0.04 2.56 2.07 2jxfA28 MET 15 HE3 -0.50 -0.01 0.02 -0.04 2.10 1.58 2jxfA28 TRP 16 H 0.28 0.85 -0.01 -0.55 7.97 8.55 2jxfA28 TRP 16 HA 0.03 -0.02 0.47 -0.75 4.62 4.35 2jxfA28 TRP 16 HB2 0.01 0.20 0.22 -0.04 3.23 3.62 2jxfA28 TRP 16 HB3 -0.00 0.04 0.08 -0.04 3.23 3.31 2jxfA28 TRP 16 HD1 0.00 0.01 -0.01 -0.04 7.22 7.18 2jxfA28 TRP 16 HE1 0.01 0.00 0.00 -0.04 10.20 10.17 2jxfA28 TRP 16 HE3 0.03 -0.01 -0.03 -0.04 7.59 7.54 2jxfA28 TRP 16 HZ2 0.01 0.01 -0.00 -0.04 7.44 7.42 2jxfA28 TRP 16 HZ3 0.04 0.00 -0.01 -0.04 7.13 7.12 2jxfA28 TRP 16 HH2 0.02 0.01 -0.00 -0.04 7.19 7.18 2jxfA28 ASN 17 H 0.13 0.46 -0.43 -0.55 8.53 8.14 2jxfA28 ASN 17 HA -0.06 -0.01 0.44 -0.75 4.76 4.38 2jxfA28 ASN 17 HB2 -0.03 0.13 0.16 -0.04 2.88 3.10 2jxfA28 ASN 17 HB3 -0.01 0.20 0.20 -0.04 2.79 3.14 2jxfA28 ASN 17 HD21 -0.04 0.05 -0.15 -0.04 7.03 6.85 2jxfA28 ASN 17 HD22 -0.09 -0.03 -0.03 -0.04 7.74 7.55 2jxfA28 PHE 18 H 0.17 0.47 -0.24 -0.55 8.34 8.19 2jxfA28 PHE 18 HA -0.05 -0.01 0.43 -0.75 4.62 4.24 2jxfA28 PHE 18 HB2 -0.04 0.03 0.19 -0.04 3.15 3.28 2jxfA28 PHE 18 HB3 -0.05 0.26 0.25 -0.04 3.06 3.48 2jxfA28 PHE 18 HD2 -0.04 0.01 -0.02 -0.04 7.28 7.19 2jxfA28 PHE 18 HE2 -0.03 -0.01 -0.01 -0.04 7.38 7.29 2jxfA28 PHE 18 HZ -0.03 -0.00 -0.00 -0.04 7.32 7.25 2jxfA28 ILE 19 H -0.03 0.38 -0.21 -0.55 8.25 7.85 2jxfA28 ILE 19 HA -0.30 0.01 0.47 -0.75 4.18 3.62 2jxfA28 ILE 19 HB -0.63 0.12 0.25 -0.04 1.89 1.58 2jxfA28 ILE 19 HG12 -0.13 -0.02 0.03 -0.04 1.49 1.33 2jxfA28 ILE 19 HG13 -0.02 -0.03 0.02 -0.04 1.21 1.14 2jxfA28 ILE 19 HG23 -1.06 -0.01 -0.06 -0.04 0.93 -0.24 2jxfA28 ILE 19 HD13 0.33 -0.01 -0.02 -0.04 0.88 1.14 2jxfA28 SER 20 H -0.37 0.69 -0.03 -0.55 8.46 8.20 2jxfA28 SER 20 HA -0.28 0.01 0.40 -0.75 4.49 3.86 2jxfA28 SER 20 HB2 -0.17 0.07 0.24 -0.04 3.95 4.05 2jxfA28 SER 20 HB3 -0.15 -0.04 0.04 -0.04 3.93 3.73 2jxfA28 GLY 21 H -0.19 0.69 -0.18 -0.55 8.43 8.21 2jxfA28 GLY 21 HA2 -0.07 -0.00 0.43 -0.51 4.01 3.86 2jxfA28 GLY 21 HA3 -0.14 0.07 0.34 -0.51 4.01 3.77 2jxfA28 ILE 22 H -0.32 0.53 -0.11 -0.55 8.25 7.80 2jxfA28 ILE 22 HA -0.17 -0.02 0.42 -0.75 4.18 3.65 2jxfA28 ILE 22 HB -0.31 0.16 0.22 -0.04 1.89 1.91 2jxfA28 ILE 22 HG12 -0.30 -0.05 0.05 -0.04 1.49 1.15 2jxfA28 ILE 22 HG13 -0.59 0.02 0.11 -0.04 1.21 0.72 2jxfA28 ILE 22 HG23 -0.15 -0.02 -0.05 -0.04 0.93 0.67 2jxfA28 ILE 22 HD13 -0.69 0.00 -0.01 -0.04 0.88 0.14 2jxfA28 GLN 23 H -0.18 0.56 -0.24 -0.55 8.47 8.06 2jxfA28 GLN 23 HA -0.10 -0.03 0.38 -0.75 4.36 3.86 2jxfA28 GLN 23 HB2 -0.19 0.17 0.19 -0.04 2.15 2.27 2jxfA28 GLN 23 HB3 -0.09 0.21 0.02 -0.04 2.02 2.12 2jxfA28 GLN 23 HG2 -0.09 -0.02 0.00 -0.04 2.40 2.24 2jxfA28 GLN 23 HG3 -0.08 -0.07 0.08 -0.04 2.39 2.28 2jxfA28 GLN 23 HE21 -0.29 -0.00 -0.08 -0.04 6.97 6.55 2jxfA28 GLN 23 HE22 -0.31 -0.06 -0.06 -0.04 7.69 7.23 2jxfA28 TYR 24 H 0.02 0.37 -0.45 -0.55 8.29 7.68 2jxfA28 TYR 24 HA -0.07 -0.18 0.70 -0.75 4.56 4.25 2jxfA28 TYR 24 HB2 -0.08 0.16 0.07 -0.04 3.06 3.16 2jxfA28 TYR 24 HB3 -0.10 0.15 0.24 -0.04 2.98 3.24 2jxfA28 TYR 24 HD2 -0.06 -0.02 -0.04 -0.04 7.15 6.99 2jxfA28 TYR 24 HE2 -0.04 0.01 -0.03 -0.04 6.85 6.75 2jxfA28 LEU 25 H 0.02 0.75 0.21 -0.55 8.37 8.80 2jxfA28 LEU 25 HA -0.23 0.01 0.45 -0.75 4.35 3.82 2jxfA28 LEU 25 HB2 -0.05 0.20 0.15 -0.04 1.64 1.89 2jxfA28 LEU 25 HB3 -0.08 0.00 -0.03 -0.04 1.64 1.49 2jxfA28 LEU 25 HG -0.03 -0.03 0.08 -0.04 1.64 1.62 2jxfA28 LEU 25 HD13 0.11 -0.01 0.02 -0.04 0.93 1.00 2jxfA28 LEU 25 HD23 -0.03 -0.01 -0.00 -0.04 0.89 0.81 2jxfA28 ALA 26 H -0.12 0.51 -0.30 -0.55 8.40 7.95 2jxfA28 ALA 26 HA -0.09 -0.01 0.34 -0.75 4.34 3.83 2jxfA28 ALA 26 HB3 -0.09 0.00 0.01 -0.04 1.41 1.30 2jxfA28 GLY 27 H -0.17 0.04 -0.49 -0.55 8.43 7.26 2jxfA28 GLY 27 HA2 -0.13 0.06 0.26 -0.51 4.01 3.68 2jxfA28 GLY 27 HA3 -0.10 0.05 0.47 -0.51 4.01 3.92 2jxfA28 LEU 28 H -0.35 0.39 0.18 -0.55 8.37 8.04 2jxfA28 LEU 28 HA -0.52 0.02 0.38 -0.75 4.35 3.47 2jxfA28 LEU 28 HB2 -0.20 -0.06 -0.21 -0.04 1.64 1.12 2jxfA28 LEU 28 HB3 -0.11 0.13 0.17 -0.04 1.64 1.78 2jxfA28 LEU 28 HG -0.07 -0.01 0.09 -0.04 1.64 1.61 2jxfA28 LEU 28 HD13 -0.23 -0.01 0.01 -0.04 0.93 0.67 2jxfA28 LEU 28 HD23 -0.03 -0.01 0.03 -0.04 0.89 0.85 2jxfA28 SER 29 H -0.14 0.06 -0.11 -0.55 8.46 7.72 2jxfA28 SER 29 HA -0.05 0.10 0.52 -0.75 4.49 4.31 2jxfA28 SER 29 HB2 -0.06 0.30 0.21 -0.04 3.95 4.37 2jxfA28 SER 29 HB3 -0.04 -0.05 0.03 -0.04 3.93 3.82 2jxfA28 THR 30 H -0.01 0.50 0.07 -0.55 8.28 8.29 2jxfA28 THR 30 HA 0.03 0.20 0.46 -0.75 4.39 4.33 2jxfA28 THR 30 HB -0.02 -0.02 -0.07 -0.04 4.32 4.17 2jxfA28 THR 30 HG23 -0.01 -0.01 0.01 -0.04 1.22 1.17