============================================================================= 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 16.485 -2.140 3.257 -99.200 -91.000 TRP6 4 1.020 14.474 -2.185 4.564 -99.200 -91.000 PHE 10 1.000 6.962 -4.405 -3.185 -99.200 -91.000 TRP 11 1.040 6.869 -1.796 3.078 -99.200 -91.000 TRP6 11 1.020 4.757 -2.879 3.421 -99.200 -91.000 HIS 14 0.900 1.339 -5.182 -0.299 -99.200 -91.000 TRP 16 1.040 -2.403 5.545 -2.086 -99.200 -91.000 TRP6 16 1.020 -2.884 6.492 0.063 -99.200 -91.000 PHE 18 1.000 -4.623 -2.886 4.578 -99.200 -91.000 TYR 24 0.840 -15.771 -2.346 -3.793 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jxfA12 GLN 1 HA 0.08 -0.17 0.23 -0.75 4.36 3.74 2jxfA12 GLN 1 HB2 0.02 0.02 0.11 -0.04 2.15 2.27 2jxfA12 GLN 1 HB3 0.04 0.02 0.02 -0.04 2.02 2.05 2jxfA12 GLN 1 HG2 0.01 -0.01 0.05 -0.04 2.40 2.40 2jxfA12 GLN 1 HG3 0.01 0.04 0.03 -0.04 2.39 2.43 2jxfA12 GLN 1 HE21 0.02 0.03 0.01 -0.04 6.97 6.99 2jxfA12 GLN 1 HE22 0.04 -0.00 0.00 -0.04 7.69 7.68 2jxfA12 THR 2 H 0.17 -0.08 0.02 -0.55 8.28 7.85 2jxfA12 THR 2 HA 0.06 0.21 0.57 -0.75 4.39 4.48 2jxfA12 THR 2 HB 0.08 0.27 -0.08 -0.04 4.32 4.55 2jxfA12 THR 2 HG23 0.23 -0.01 0.01 -0.04 1.22 1.41 2jxfA12 ASN 3 H 0.06 0.25 0.17 -0.55 8.53 8.47 2jxfA12 ASN 3 HA 0.00 0.13 0.53 -0.75 4.76 4.67 2jxfA12 ASN 3 HB2 -0.11 0.04 0.12 -0.04 2.88 2.89 2jxfA12 ASN 3 HB3 -0.05 0.07 0.14 -0.04 2.79 2.91 2jxfA12 ASN 3 HD21 -0.30 -0.01 -0.12 -0.04 7.03 6.55 2jxfA12 ASN 3 HD22 -0.43 0.05 -0.08 -0.04 7.74 7.24 2jxfA12 TRP 4 H 0.26 0.07 -0.25 -0.55 7.97 7.50 2jxfA12 TRP 4 HA 0.04 0.09 0.38 -0.75 4.62 4.39 2jxfA12 TRP 4 HB2 0.02 -0.09 0.10 -0.04 3.23 3.22 2jxfA12 TRP 4 HB3 0.04 0.09 -0.04 -0.04 3.23 3.29 2jxfA12 TRP 4 HD1 0.01 -0.03 0.03 -0.04 7.22 7.19 2jxfA12 TRP 4 HE1 0.02 0.04 -0.00 -0.04 10.20 10.22 2jxfA12 TRP 4 HE3 0.10 -0.05 -0.00 -0.04 7.59 7.60 2jxfA12 TRP 4 HZ2 0.04 0.03 -0.01 -0.04 7.44 7.46 2jxfA12 TRP 4 HZ3 0.17 0.02 -0.02 -0.04 7.13 7.26 2jxfA12 TRP 4 HH2 0.10 0.03 -0.01 -0.04 7.19 7.27 2jxfA12 GLN 5 H 0.22 0.16 -0.24 -0.55 8.47 8.07 2jxfA12 GLN 5 HA 0.16 0.07 0.36 -0.75 4.36 4.20 2jxfA12 GLN 5 HB2 0.10 0.15 0.13 -0.04 2.15 2.49 2jxfA12 GLN 5 HB3 0.08 0.05 -0.03 -0.04 2.02 2.09 2jxfA12 GLN 5 HG2 0.10 -0.04 0.04 -0.04 2.40 2.47 2jxfA12 GLN 5 HG3 0.07 0.05 0.03 -0.04 2.39 2.50 2jxfA12 GLN 5 HE21 0.06 -0.02 0.02 -0.04 6.97 6.99 2jxfA12 GLN 5 HE22 0.04 0.03 0.01 -0.04 7.69 7.73 2jxfA12 LYS 6 H 0.07 0.15 -0.27 -0.55 8.42 7.82 2jxfA12 LYS 6 HA 0.07 0.06 0.46 -0.75 4.32 4.15 2jxfA12 LYS 6 HB2 -0.01 0.08 0.21 -0.04 1.87 2.12 2jxfA12 LYS 6 HB3 -0.02 0.01 0.03 -0.04 1.79 1.76 2jxfA12 LYS 6 HG2 0.03 0.01 0.04 -0.04 1.46 1.50 2jxfA12 LYS 6 HG3 0.02 0.00 0.05 -0.04 1.46 1.49 2jxfA12 LYS 6 HD2 -0.03 -0.00 0.03 -0.04 1.69 1.65 2jxfA12 LYS 6 HD3 -0.01 0.01 0.02 -0.04 1.68 1.66 2jxfA12 LYS 6 HE2 0.01 0.00 0.00 -0.04 2.99 2.96 2jxfA12 LYS 6 HE3 -0.01 0.00 0.00 -0.04 2.99 2.94 2jxfA12 LEU 7 H 0.02 0.60 -0.04 -0.55 8.37 8.41 2jxfA12 LEU 7 HA 0.07 0.01 0.43 -0.75 4.35 4.10 2jxfA12 LEU 7 HB2 -0.26 0.03 0.07 -0.04 1.64 1.43 2jxfA12 LEU 7 HB3 -0.11 0.07 0.17 -0.04 1.64 1.74 2jxfA12 LEU 7 HG -0.10 -0.04 -0.02 -0.04 1.64 1.45 2jxfA12 LEU 7 HD13 -0.35 -0.00 0.01 -0.04 0.93 0.55 2jxfA12 LEU 7 HD23 -0.83 -0.01 -0.03 -0.04 0.89 -0.02 2jxfA12 GLU 8 H 0.22 0.67 -0.13 -0.55 8.60 8.82 2jxfA12 GLU 8 HA 0.40 0.02 0.46 -0.75 4.29 4.42 2jxfA12 GLU 8 HB2 0.19 0.13 0.17 -0.04 2.09 2.55 2jxfA12 GLU 8 HB3 0.18 -0.02 0.04 -0.04 1.99 2.15 2jxfA12 GLU 8 HG2 0.47 0.08 0.05 -0.04 2.34 2.90 2jxfA12 GLU 8 HG3 0.28 -0.04 -0.04 -0.04 2.34 2.49 2jxfA12 VAL 9 H 0.16 0.39 -0.14 -0.55 8.24 8.10 2jxfA12 VAL 9 HA 0.10 0.03 0.44 -0.75 4.13 3.95 2jxfA12 VAL 9 HB 0.12 0.12 0.22 -0.04 2.12 2.54 2jxfA12 VAL 9 HG13 0.08 -0.01 -0.04 -0.04 0.97 0.96 2jxfA12 VAL 9 HG23 0.07 0.04 0.09 -0.04 0.95 1.11 2jxfA12 PHE 10 H 0.26 0.57 -0.12 -0.55 8.34 8.50 2jxfA12 PHE 10 HA 0.06 0.00 0.39 -0.75 4.62 4.32 2jxfA12 PHE 10 HB2 -0.02 0.00 0.11 -0.04 3.15 3.20 2jxfA12 PHE 10 HB3 -0.03 0.06 0.28 -0.04 3.06 3.32 2jxfA12 PHE 10 HD2 -0.15 0.03 0.03 -0.04 7.28 7.15 2jxfA12 PHE 10 HE2 -0.28 -0.00 -0.02 -0.04 7.38 7.04 2jxfA12 PHE 10 HZ -0.21 0.00 -0.02 -0.04 7.32 7.06 2jxfA12 TRP 11 H 0.30 0.70 -0.18 -0.55 7.97 8.25 2jxfA12 TRP 11 HA -0.30 -0.03 0.41 -0.75 4.62 3.95 2jxfA12 TRP 11 HB2 0.06 0.24 0.31 -0.04 3.23 3.80 2jxfA12 TRP 11 HB3 0.02 0.02 0.09 -0.04 3.23 3.32 2jxfA12 TRP 11 HD1 0.11 -0.02 -0.04 -0.04 7.22 7.23 2jxfA12 TRP 11 HE1 0.06 -0.01 -0.01 -0.04 10.20 10.20 2jxfA12 TRP 11 HE3 -0.06 -0.14 0.18 -0.04 7.59 7.53 2jxfA12 TRP 11 HZ2 -0.04 0.01 -0.01 -0.04 7.44 7.36 2jxfA12 TRP 11 HZ3 0.07 -0.01 -0.06 -0.04 7.13 7.09 2jxfA12 TRP 11 HH2 -0.10 0.02 -0.01 -0.04 7.19 7.05 2jxfA12 ALA 12 H 0.23 0.64 -0.08 -0.55 8.40 8.65 2jxfA12 ALA 12 HA 0.09 -0.03 0.40 -0.75 4.34 4.05 2jxfA12 ALA 12 HB3 0.02 0.05 0.14 -0.04 1.41 1.58 2jxfA12 LYS 13 H 0.09 0.47 -0.30 -0.55 8.42 8.13 2jxfA12 LYS 13 HA 0.15 0.00 0.43 -0.75 4.32 4.15 2jxfA12 LYS 13 HB2 0.08 -0.01 0.12 -0.04 1.87 2.03 2jxfA12 LYS 13 HB3 0.01 0.26 0.24 -0.04 1.79 2.26 2jxfA12 LYS 13 HG2 0.05 -0.01 -0.21 -0.04 1.46 1.25 2jxfA12 LYS 13 HG3 0.09 -0.03 0.03 -0.04 1.46 1.51 2jxfA12 LYS 13 HD2 0.09 -0.02 -0.01 -0.04 1.69 1.71 2jxfA12 LYS 13 HD3 0.12 -0.01 0.02 -0.04 1.68 1.77 2jxfA12 LYS 13 HE2 0.18 0.01 0.05 -0.04 2.99 3.19 2jxfA12 LYS 13 HE3 0.02 0.00 -0.05 -0.04 2.99 2.92 2jxfA12 HIS 14 H 0.05 0.51 -0.06 -0.55 8.41 8.36 2jxfA12 HIS 14 HA 0.03 0.02 0.48 -0.75 4.63 4.41 2jxfA12 HIS 14 HB2 -0.48 0.03 0.14 -0.04 3.26 2.92 2jxfA12 HIS 14 HB3 0.15 0.10 0.22 -0.04 3.20 3.62 2jxfA12 HIS 14 HD2 0.40 0.00 -0.20 -0.04 6.97 7.13 2jxfA12 HIS 14 HE1 0.01 -0.00 0.00 -0.04 7.75 7.72 2jxfA12 MET 15 H 0.41 0.87 0.06 -0.55 8.47 9.26 2jxfA12 MET 15 HA 0.26 0.01 0.45 -0.75 4.52 4.48 2jxfA12 MET 15 HB2 0.04 0.06 0.08 -0.04 2.15 2.29 2jxfA12 MET 15 HB3 0.17 0.05 0.13 -0.04 2.03 2.34 2jxfA12 MET 15 HG2 0.02 -0.00 -0.02 -0.04 2.63 2.58 2jxfA12 MET 15 HG3 0.09 -0.04 0.05 -0.04 2.56 2.62 2jxfA12 MET 15 HE3 -0.18 -0.01 0.00 -0.04 2.10 1.88 2jxfA12 TRP 16 H 0.39 0.80 -0.06 -0.55 7.97 8.55 2jxfA12 TRP 16 HA 0.05 -0.01 0.47 -0.75 4.62 4.38 2jxfA12 TRP 16 HB2 0.04 0.21 0.19 -0.04 3.23 3.62 2jxfA12 TRP 16 HB3 0.03 0.04 0.06 -0.04 3.23 3.32 2jxfA12 TRP 16 HD1 0.02 0.01 -0.02 -0.04 7.22 7.19 2jxfA12 TRP 16 HE1 0.01 0.00 -0.01 -0.04 10.20 10.17 2jxfA12 TRP 16 HE3 0.03 -0.01 -0.06 -0.04 7.59 7.50 2jxfA12 TRP 16 HZ2 0.01 0.01 -0.01 -0.04 7.44 7.41 2jxfA12 TRP 16 HZ3 0.02 -0.00 -0.02 -0.04 7.13 7.09 2jxfA12 TRP 16 HH2 0.01 0.01 -0.01 -0.04 7.19 7.16 2jxfA12 ASN 17 H 0.18 0.42 -0.37 -0.55 8.53 8.21 2jxfA12 ASN 17 HA -0.04 -0.00 0.45 -0.75 4.76 4.41 2jxfA12 ASN 17 HB2 -0.00 0.04 0.17 -0.04 2.88 3.05 2jxfA12 ASN 17 HB3 -0.07 0.16 0.31 -0.04 2.79 3.15 2jxfA12 ASN 17 HD21 -0.05 -0.01 0.06 -0.04 7.03 6.98 2jxfA12 ASN 17 HD22 -0.07 -0.02 -0.02 -0.04 7.74 7.60 2jxfA12 PHE 18 H 0.16 0.58 -0.13 -0.55 8.34 8.39 2jxfA12 PHE 18 HA -0.06 -0.01 0.41 -0.75 4.62 4.21 2jxfA12 PHE 18 HB2 0.03 0.04 0.18 -0.04 3.15 3.36 2jxfA12 PHE 18 HB3 0.04 0.23 0.24 -0.04 3.06 3.53 2jxfA12 PHE 18 HD2 0.02 0.02 -0.05 -0.04 7.28 7.24 2jxfA12 PHE 18 HE2 0.03 -0.01 -0.01 -0.04 7.38 7.35 2jxfA12 PHE 18 HZ 0.02 -0.00 -0.00 -0.04 7.32 7.29 2jxfA12 ILE 19 H 0.10 0.50 -0.20 -0.55 8.25 8.10 2jxfA12 ILE 19 HA -0.15 -0.02 0.42 -0.75 4.18 3.67 2jxfA12 ILE 19 HB -0.42 0.11 0.26 -0.04 1.89 1.81 2jxfA12 ILE 19 HG12 0.22 0.10 0.07 -0.04 1.49 1.83 2jxfA12 ILE 19 HG13 0.19 -0.04 0.01 -0.04 1.21 1.33 2jxfA12 ILE 19 HG23 -1.05 -0.02 -0.06 -0.04 0.93 -0.24 2jxfA12 ILE 19 HD13 0.04 -0.02 0.02 -0.04 0.88 0.88 2jxfA12 SER 20 H -0.32 0.71 -0.08 -0.55 8.46 8.22 2jxfA12 SER 20 HA -0.29 -0.01 0.43 -0.75 4.49 3.87 2jxfA12 SER 20 HB2 -0.20 0.12 0.23 -0.04 3.95 4.06 2jxfA12 SER 20 HB3 -0.16 -0.04 0.02 -0.04 3.93 3.71 2jxfA12 GLY 21 H -0.20 0.50 -0.27 -0.55 8.43 7.91 2jxfA12 GLY 21 HA2 -0.11 0.03 0.49 -0.51 4.01 3.90 2jxfA12 GLY 21 HA3 -0.17 0.04 0.33 -0.51 4.01 3.70 2jxfA12 ILE 22 H -0.32 0.57 0.01 -0.55 8.25 7.96 2jxfA12 ILE 22 HA -0.17 0.01 0.45 -0.75 4.18 3.73 2jxfA12 ILE 22 HB -0.24 0.13 0.19 -0.04 1.89 1.93 2jxfA12 ILE 22 HG12 -0.79 0.22 0.15 -0.04 1.49 1.02 2jxfA12 ILE 22 HG13 -0.52 -0.04 0.02 -0.04 1.21 0.63 2jxfA12 ILE 22 HG23 -0.11 -0.03 -0.01 -0.04 0.93 0.75 2jxfA12 ILE 22 HD13 -0.29 -0.02 0.02 -0.04 0.88 0.55 2jxfA12 GLN 23 H -0.16 0.51 -0.27 -0.55 8.47 8.00 2jxfA12 GLN 23 HA -0.08 -0.06 0.35 -0.75 4.36 3.82 2jxfA12 GLN 23 HB2 -0.17 0.12 0.14 -0.04 2.15 2.20 2jxfA12 GLN 23 HB3 -0.09 0.17 0.05 -0.04 2.02 2.10 2jxfA12 GLN 23 HG2 -0.08 -0.01 -0.01 -0.04 2.40 2.27 2jxfA12 GLN 23 HG3 -0.05 -0.04 0.05 -0.04 2.39 2.31 2jxfA12 GLN 23 HE21 -0.13 0.00 -0.01 -0.04 6.97 6.79 2jxfA12 GLN 23 HE22 -0.08 -0.03 -0.01 -0.04 7.69 7.52 2jxfA12 TYR 24 H 0.04 0.36 -0.56 -0.55 8.29 7.57 2jxfA12 TYR 24 HA -0.07 0.02 0.41 -0.75 4.56 4.17 2jxfA12 TYR 24 HB2 -0.09 0.02 0.15 -0.04 3.06 3.10 2jxfA12 TYR 24 HB3 -0.09 0.14 0.14 -0.04 2.98 3.13 2jxfA12 TYR 24 HD2 -0.05 -0.01 0.01 -0.04 7.15 7.06 2jxfA12 TYR 24 HE2 -0.03 -0.04 0.01 -0.04 6.85 6.75 2jxfA12 LEU 25 H -0.04 0.25 -0.14 -0.55 8.37 7.89 2jxfA12 LEU 25 HA -0.21 0.44 0.71 -0.75 4.35 4.54 2jxfA12 LEU 25 HB2 -0.06 -0.09 0.16 -0.04 1.64 1.61 2jxfA12 LEU 25 HB3 -0.07 0.20 -0.06 -0.04 1.64 1.66 2jxfA12 LEU 25 HG -0.15 0.19 0.06 -0.04 1.64 1.70 2jxfA12 LEU 25 HD13 0.06 -0.06 -0.12 -0.04 0.93 0.77 2jxfA12 LEU 25 HD23 -0.03 -0.05 0.01 -0.04 0.89 0.78 2jxfA12 ALA 26 H -0.08 0.60 0.19 -0.55 8.40 8.57 2jxfA12 ALA 26 HA -0.05 0.01 0.34 -0.75 4.34 3.88 2jxfA12 ALA 26 HB3 -0.06 -0.03 0.01 -0.04 1.41 1.29 2jxfA12 GLY 27 H -0.07 0.23 -0.30 -0.55 8.43 7.75 2jxfA12 GLY 27 HA2 -0.05 0.04 0.62 -0.51 4.01 4.11 2jxfA12 GLY 27 HA3 -0.05 0.05 0.30 -0.51 4.01 3.80 2jxfA12 LEU 28 H -0.12 0.12 -0.65 -0.55 8.37 7.17 2jxfA12 LEU 28 HA -0.09 0.07 0.83 -0.75 4.35 4.39 2jxfA12 LEU 28 HB2 -0.19 0.03 0.08 -0.04 1.64 1.52 2jxfA12 LEU 28 HB3 -0.32 0.02 0.32 -0.04 1.64 1.63 2jxfA12 LEU 28 HG -0.07 0.04 0.05 -0.04 1.64 1.62 2jxfA12 LEU 28 HD13 -0.02 -0.03 -0.02 -0.04 0.93 0.82 2jxfA12 LEU 28 HD23 -0.10 -0.03 0.07 -0.04 0.89 0.78 2jxfA12 SER 29 H -0.08 0.09 -0.28 -0.55 8.46 7.64 2jxfA12 SER 29 HA -0.07 -0.08 0.32 -0.75 4.49 3.92 2jxfA12 SER 29 HB2 -0.07 -0.05 -0.30 -0.04 3.95 3.49 2jxfA12 SER 29 HB3 -0.09 0.12 0.06 -0.04 3.93 3.99 2jxfA12 THR 30 H -0.06 -0.01 0.06 -0.55 8.28 7.72 2jxfA12 THR 30 HA -0.05 -0.01 0.19 -0.75 4.39 3.77 2jxfA12 THR 30 HB -0.10 0.23 0.33 -0.04 4.32 4.74 2jxfA12 THR 30 HG23 -0.04 -0.03 0.04 -0.04 1.22 1.15