============================================================================= 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 17.302 -3.912 -1.202 -99.200 -91.000 TRP6 4 1.020 15.612 -5.569 -0.829 -99.200 -91.000 PHE 10 1.000 6.829 3.625 -1.058 -99.200 -91.000 TRP 11 1.040 6.817 -2.652 -3.738 -99.200 -91.000 TRP6 11 1.020 4.734 -1.900 -4.660 -99.200 -91.000 HIS 14 0.900 2.541 3.126 -3.130 -99.200 -91.000 TRP 16 1.040 -2.597 -3.169 4.803 -99.200 -91.000 TRP6 16 1.020 -3.592 -5.228 4.087 -99.200 -91.000 PHE 18 1.000 -3.991 -1.497 -5.652 -99.200 -91.000 TYR 24 0.840 -14.508 4.557 1.727 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jxfA11 GLN 1 HA 0.01 -0.00 0.11 -0.75 4.36 3.72 2jxfA11 GLN 1 HB2 0.02 -0.00 0.03 -0.04 2.15 2.16 2jxfA11 GLN 1 HB3 0.02 -0.03 0.11 -0.04 2.02 2.08 2jxfA11 GLN 1 HG2 0.00 0.01 0.04 -0.04 2.40 2.42 2jxfA11 GLN 1 HG3 0.01 0.01 0.03 -0.04 2.39 2.40 2jxfA11 GLN 1 HE21 -0.00 0.01 0.01 -0.04 6.97 6.95 2jxfA11 GLN 1 HE22 -0.00 0.00 0.01 -0.04 7.69 7.65 2jxfA11 THR 2 H 0.03 0.25 0.11 -0.55 8.28 8.11 2jxfA11 THR 2 HA 0.10 0.07 0.77 -0.75 4.39 4.58 2jxfA11 THR 2 HB 0.10 -0.19 0.01 -0.04 4.32 4.20 2jxfA11 THR 2 HG23 0.17 0.02 0.03 -0.04 1.22 1.40 2jxfA11 ASN 3 H 0.11 0.16 0.25 -0.55 8.53 8.49 2jxfA11 ASN 3 HA -0.03 0.22 0.86 -0.75 4.76 5.06 2jxfA11 ASN 3 HB2 0.02 0.11 0.02 -0.04 2.88 2.98 2jxfA11 ASN 3 HB3 0.01 0.01 -0.01 -0.04 2.79 2.76 2jxfA11 ASN 3 HD21 -0.02 0.05 -0.13 -0.04 7.03 6.89 2jxfA11 ASN 3 HD22 -0.04 0.02 -0.04 -0.04 7.74 7.64 2jxfA11 TRP 4 H 0.28 0.09 0.16 -0.55 7.97 7.95 2jxfA11 TRP 4 HA 0.01 0.11 0.43 -0.75 4.62 4.42 2jxfA11 TRP 4 HB2 0.03 0.09 0.10 -0.04 3.23 3.41 2jxfA11 TRP 4 HB3 0.01 -0.01 0.19 -0.04 3.23 3.39 2jxfA11 TRP 4 HD1 0.01 -0.02 0.05 -0.04 7.22 7.22 2jxfA11 TRP 4 HE1 0.02 0.05 -0.01 -0.04 10.20 10.22 2jxfA11 TRP 4 HE3 0.08 -0.02 -0.06 -0.04 7.59 7.54 2jxfA11 TRP 4 HZ2 0.02 0.03 -0.03 -0.04 7.44 7.43 2jxfA11 TRP 4 HZ3 0.07 0.02 -0.03 -0.04 7.13 7.15 2jxfA11 TRP 4 HH2 0.03 0.04 -0.02 -0.04 7.19 7.20 2jxfA11 GLN 5 H -0.60 0.07 -0.28 -0.55 8.47 7.11 2jxfA11 GLN 5 HA -1.32 0.08 0.34 -0.75 4.36 2.71 2jxfA11 GLN 5 HB2 -0.32 0.08 -0.05 -0.04 2.15 1.81 2jxfA11 GLN 5 HB3 -0.53 0.04 0.05 -0.04 2.02 1.54 2jxfA11 GLN 5 HG2 -0.16 -0.06 -0.11 -0.04 2.40 2.03 2jxfA11 GLN 5 HG3 -0.20 -0.25 -0.22 -0.04 2.39 1.68 2jxfA11 GLN 5 HE21 -0.13 -0.04 -0.12 -0.04 6.97 6.64 2jxfA11 GLN 5 HE22 -0.07 0.03 -0.01 -0.04 7.69 7.60 2jxfA11 LYS 6 H -0.19 0.13 -0.34 -0.55 8.42 7.47 2jxfA11 LYS 6 HA -0.08 0.07 0.48 -0.75 4.32 4.04 2jxfA11 LYS 6 HB2 -0.08 0.04 0.17 -0.04 1.87 1.95 2jxfA11 LYS 6 HB3 -0.06 0.03 -0.01 -0.04 1.79 1.71 2jxfA11 LYS 6 HG2 -0.03 0.01 0.04 -0.04 1.46 1.44 2jxfA11 LYS 6 HG3 -0.07 -0.03 0.00 -0.04 1.46 1.32 2jxfA11 LYS 6 HD2 -0.05 0.05 0.06 -0.04 1.69 1.70 2jxfA11 LYS 6 HD3 -0.04 0.01 0.02 -0.04 1.68 1.63 2jxfA11 LYS 6 HE2 -0.03 -0.01 0.00 -0.04 2.99 2.92 2jxfA11 LYS 6 HE3 -0.04 -0.00 0.01 -0.04 2.99 2.92 2jxfA11 LEU 7 H -0.05 0.59 -0.06 -0.55 8.37 8.30 2jxfA11 LEU 7 HA 0.06 0.01 0.40 -0.75 4.35 4.07 2jxfA11 LEU 7 HB2 -0.00 0.07 0.09 -0.04 1.64 1.75 2jxfA11 LEU 7 HB3 0.15 0.07 0.19 -0.04 1.64 2.01 2jxfA11 LEU 7 HG 0.02 -0.03 -0.02 -0.04 1.64 1.56 2jxfA11 LEU 7 HD13 -0.24 -0.00 0.03 -0.04 0.93 0.67 2jxfA11 LEU 7 HD23 0.05 -0.00 -0.02 -0.04 0.89 0.88 2jxfA11 GLU 8 H -0.04 0.58 -0.27 -0.55 8.60 8.31 2jxfA11 GLU 8 HA 0.36 0.02 0.50 -0.75 4.29 4.42 2jxfA11 GLU 8 HB2 -0.29 0.15 0.16 -0.04 2.09 2.06 2jxfA11 GLU 8 HB3 -0.09 0.04 0.04 -0.04 1.99 1.94 2jxfA11 GLU 8 HG2 0.40 -0.02 0.05 -0.04 2.34 2.72 2jxfA11 GLU 8 HG3 0.35 -0.00 0.01 -0.04 2.34 2.66 2jxfA11 VAL 9 H -0.01 0.36 -0.08 -0.55 8.24 7.96 2jxfA11 VAL 9 HA 0.04 0.01 0.41 -0.75 4.13 3.84 2jxfA11 VAL 9 HB 0.02 0.13 0.21 -0.04 2.12 2.44 2jxfA11 VAL 9 HG13 0.02 -0.01 -0.01 -0.04 0.97 0.93 2jxfA11 VAL 9 HG23 -0.07 0.05 0.10 -0.04 0.95 0.99 2jxfA11 PHE 10 H 0.22 0.52 -0.27 -0.55 8.34 8.26 2jxfA11 PHE 10 HA 0.08 0.02 0.44 -0.75 4.62 4.41 2jxfA11 PHE 10 HB2 -0.01 -0.01 0.04 -0.04 3.15 3.13 2jxfA11 PHE 10 HB3 -0.02 0.04 0.22 -0.04 3.06 3.26 2jxfA11 PHE 10 HD2 -0.12 0.06 0.01 -0.04 7.28 7.19 2jxfA11 PHE 10 HE2 -0.32 0.00 -0.03 -0.04 7.38 6.99 2jxfA11 PHE 10 HZ -0.29 0.01 -0.02 -0.04 7.32 6.97 2jxfA11 TRP 11 H 0.36 0.70 -0.07 -0.55 7.97 8.41 2jxfA11 TRP 11 HA -0.17 -0.03 0.41 -0.75 4.62 4.07 2jxfA11 TRP 11 HB2 0.11 0.24 0.37 -0.04 3.23 3.90 2jxfA11 TRP 11 HB3 0.04 -0.00 0.14 -0.04 3.23 3.37 2jxfA11 TRP 11 HD1 0.13 -0.02 -0.01 -0.04 7.22 7.28 2jxfA11 TRP 11 HE1 0.06 -0.01 -0.00 -0.04 10.20 10.21 2jxfA11 TRP 11 HE3 -0.02 -0.17 0.21 -0.04 7.59 7.58 2jxfA11 TRP 11 HZ2 -0.00 0.01 -0.00 -0.04 7.44 7.40 2jxfA11 TRP 11 HZ3 0.14 -0.01 -0.05 -0.04 7.13 7.18 2jxfA11 TRP 11 HH2 -0.05 0.02 -0.01 -0.04 7.19 7.11 2jxfA11 ALA 12 H 0.23 0.58 -0.05 -0.55 8.40 8.61 2jxfA11 ALA 12 HA 0.08 -0.01 0.39 -0.75 4.34 4.05 2jxfA11 ALA 12 HB3 0.02 0.04 0.10 -0.04 1.41 1.52 2jxfA11 LYS 13 H 0.08 0.36 -0.32 -0.55 8.42 7.99 2jxfA11 LYS 13 HA 0.16 0.01 0.46 -0.75 4.32 4.19 2jxfA11 LYS 13 HB2 0.06 0.15 0.20 -0.04 1.87 2.24 2jxfA11 LYS 13 HB3 0.00 0.06 0.13 -0.04 1.79 1.94 2jxfA11 LYS 13 HG2 0.07 -0.02 0.01 -0.04 1.46 1.48 2jxfA11 LYS 13 HG3 0.10 -0.03 0.08 -0.04 1.46 1.56 2jxfA11 LYS 13 HD2 0.08 0.00 0.02 -0.04 1.69 1.75 2jxfA11 LYS 13 HD3 0.07 -0.02 0.01 -0.04 1.68 1.69 2jxfA11 LYS 13 HE2 0.05 -0.03 0.01 -0.04 2.99 2.98 2jxfA11 LYS 13 HE3 0.05 -0.02 0.03 -0.04 2.99 3.01 2jxfA11 HIS 14 H -0.04 0.74 0.00 -0.55 8.41 8.57 2jxfA11 HIS 14 HA -0.07 0.01 0.46 -0.75 4.63 4.27 2jxfA11 HIS 14 HB2 -1.20 0.06 0.08 -0.04 3.26 2.16 2jxfA11 HIS 14 HB3 -0.07 0.04 0.22 -0.04 3.20 3.35 2jxfA11 HIS 14 HD2 0.28 -0.00 -0.18 -0.04 6.97 7.03 2jxfA11 HIS 14 HE1 0.09 -0.00 -0.01 -0.04 7.75 7.79 2jxfA11 MET 15 H 0.45 0.98 0.13 -0.55 8.47 9.48 2jxfA11 MET 15 HA 0.30 -0.00 0.44 -0.75 4.52 4.50 2jxfA11 MET 15 HB2 0.10 0.23 0.12 -0.04 2.15 2.56 2jxfA11 MET 15 HB3 0.09 0.01 0.00 -0.04 2.03 2.09 2jxfA11 MET 15 HG2 -0.09 -0.03 0.07 -0.04 2.63 2.54 2jxfA11 MET 15 HG3 -0.91 -0.01 0.01 -0.04 2.56 1.61 2jxfA11 MET 15 HE3 -0.27 -0.00 -0.00 -0.04 2.10 1.78 2jxfA11 TRP 16 H 0.35 0.64 -0.18 -0.55 7.97 8.23 2jxfA11 TRP 16 HA 0.05 -0.01 0.46 -0.75 4.62 4.36 2jxfA11 TRP 16 HB2 0.02 0.16 0.20 -0.04 3.23 3.56 2jxfA11 TRP 16 HB3 0.02 0.06 0.14 -0.04 3.23 3.41 2jxfA11 TRP 16 HD1 0.00 0.02 -0.03 -0.04 7.22 7.16 2jxfA11 TRP 16 HE1 0.00 0.00 -0.01 -0.04 10.20 10.15 2jxfA11 TRP 16 HE3 0.02 0.00 0.02 -0.04 7.59 7.59 2jxfA11 TRP 16 HZ2 0.00 0.01 -0.01 -0.04 7.44 7.40 2jxfA11 TRP 16 HZ3 0.01 -0.00 0.00 -0.04 7.13 7.09 2jxfA11 TRP 16 HH2 0.00 0.01 -0.01 -0.04 7.19 7.15 2jxfA11 ASN 17 H 0.14 0.48 -0.31 -0.55 8.53 8.29 2jxfA11 ASN 17 HA -0.12 -0.01 0.45 -0.75 4.76 4.33 2jxfA11 ASN 17 HB2 -0.01 0.22 0.24 -0.04 2.88 3.30 2jxfA11 ASN 17 HB3 -0.10 0.13 0.20 -0.04 2.79 2.98 2jxfA11 ASN 17 HD21 -0.11 0.01 0.01 -0.04 7.03 6.90 2jxfA11 ASN 17 HD22 -0.05 -0.03 -0.01 -0.04 7.74 7.61 2jxfA11 PHE 18 H 0.14 0.53 -0.15 -0.55 8.34 8.30 2jxfA11 PHE 18 HA -0.07 -0.02 0.39 -0.75 4.62 4.16 2jxfA11 PHE 18 HB2 0.01 0.00 0.14 -0.04 3.15 3.26 2jxfA11 PHE 18 HB3 0.03 0.28 0.25 -0.04 3.06 3.59 2jxfA11 PHE 18 HD2 0.02 0.04 -0.01 -0.04 7.28 7.29 2jxfA11 PHE 18 HE2 0.03 -0.01 -0.01 -0.04 7.38 7.34 2jxfA11 PHE 18 HZ 0.03 -0.01 -0.01 -0.04 7.32 7.29 2jxfA11 ILE 19 H -0.03 0.41 -0.39 -0.55 8.25 7.69 2jxfA11 ILE 19 HA -0.32 -0.02 0.47 -0.75 4.18 3.56 2jxfA11 ILE 19 HB -0.34 0.17 0.26 -0.04 1.89 1.95 2jxfA11 ILE 19 HG12 -0.03 -0.03 0.03 -0.04 1.49 1.41 2jxfA11 ILE 19 HG13 -0.01 -0.05 0.04 -0.04 1.21 1.14 2jxfA11 ILE 19 HG23 -1.02 -0.02 -0.06 -0.04 0.93 -0.21 2jxfA11 ILE 19 HD13 0.31 -0.00 -0.03 -0.04 0.88 1.12 2jxfA11 SER 20 H -0.43 0.55 -0.03 -0.55 8.46 8.01 2jxfA11 SER 20 HA -0.32 -0.01 0.39 -0.75 4.49 3.79 2jxfA11 SER 20 HB2 -0.22 0.17 0.24 -0.04 3.95 4.09 2jxfA11 SER 20 HB3 -0.19 -0.05 0.04 -0.04 3.93 3.70 2jxfA11 GLY 21 H -0.21 0.52 -0.25 -0.55 8.43 7.94 2jxfA11 GLY 21 HA2 -0.08 0.04 0.42 -0.51 4.01 3.87 2jxfA11 GLY 21 HA3 -0.14 0.05 0.29 -0.51 4.01 3.71 2jxfA11 ILE 22 H -0.32 0.47 -0.07 -0.55 8.25 7.79 2jxfA11 ILE 22 HA -0.15 -0.02 0.46 -0.75 4.18 3.71 2jxfA11 ILE 22 HB -0.33 0.14 0.24 -0.04 1.89 1.90 2jxfA11 ILE 22 HG12 -0.30 -0.06 0.07 -0.04 1.49 1.16 2jxfA11 ILE 22 HG13 -0.57 0.07 0.13 -0.04 1.21 0.80 2jxfA11 ILE 22 HG23 -0.15 -0.03 -0.01 -0.04 0.93 0.70 2jxfA11 ILE 22 HD13 -0.97 -0.01 -0.00 -0.04 0.88 -0.14 2jxfA11 GLN 23 H -0.19 0.75 -0.10 -0.55 8.47 8.38 2jxfA11 GLN 23 HA -0.09 -0.04 0.36 -0.75 4.36 3.83 2jxfA11 GLN 23 HB2 -0.20 0.22 0.13 -0.04 2.15 2.26 2jxfA11 GLN 23 HB3 -0.09 0.07 -0.00 -0.04 2.02 1.95 2jxfA11 GLN 23 HG2 -0.10 -0.01 -0.01 -0.04 2.40 2.24 2jxfA11 GLN 23 HG3 -0.07 -0.03 0.06 -0.04 2.39 2.30 2jxfA11 GLN 23 HE21 -0.07 -0.02 -0.01 -0.04 6.97 6.83 2jxfA11 GLN 23 HE22 -0.07 -0.02 -0.02 -0.04 7.69 7.54 2jxfA11 TYR 24 H 0.02 0.39 -0.45 -0.55 8.29 7.71 2jxfA11 TYR 24 HA -0.07 0.04 0.44 -0.75 4.56 4.21 2jxfA11 TYR 24 HB2 -0.09 0.03 0.12 -0.04 3.06 3.08 2jxfA11 TYR 24 HB3 -0.09 0.15 0.14 -0.04 2.98 3.14 2jxfA11 TYR 24 HD2 -0.05 0.01 -0.03 -0.04 7.15 7.03 2jxfA11 TYR 24 HE2 -0.03 -0.03 0.02 -0.04 6.85 6.77 2jxfA11 LEU 25 H -0.05 0.35 -0.31 -0.55 8.37 7.81 2jxfA11 LEU 25 HA -0.18 0.22 0.88 -0.75 4.35 4.52 2jxfA11 LEU 25 HB2 -0.04 0.07 0.15 -0.04 1.64 1.78 2jxfA11 LEU 25 HB3 -0.05 -0.05 -0.02 -0.04 1.64 1.49 2jxfA11 LEU 25 HG -0.04 0.13 -0.11 -0.04 1.64 1.58 2jxfA11 LEU 25 HD13 0.15 -0.00 -0.09 -0.04 0.93 0.94 2jxfA11 LEU 25 HD23 0.00 -0.02 -0.02 -0.04 0.89 0.81 2jxfA11 ALA 26 H -0.08 0.56 0.27 -0.55 8.40 8.61 2jxfA11 ALA 26 HA -0.06 0.01 0.41 -0.75 4.34 3.95 2jxfA11 ALA 26 HB3 -0.07 0.01 0.09 -0.04 1.41 1.41 2jxfA11 GLY 27 H -0.09 0.25 -0.40 -0.55 8.43 7.64 2jxfA11 GLY 27 HA2 -0.06 0.11 0.77 -0.51 4.01 4.33 2jxfA11 GLY 27 HA3 -0.06 0.06 0.28 -0.51 4.01 3.78 2jxfA11 LEU 28 H -0.13 0.33 -0.51 -0.55 8.37 7.52 2jxfA11 LEU 28 HA -0.13 0.15 0.76 -0.75 4.35 4.38 2jxfA11 LEU 28 HB2 -0.31 -0.04 -0.25 -0.04 1.64 1.00 2jxfA11 LEU 28 HB3 -0.38 0.05 0.22 -0.04 1.64 1.50 2jxfA11 LEU 28 HG -0.17 0.00 0.07 -0.04 1.64 1.50 2jxfA11 LEU 28 HD13 -0.45 0.02 0.06 -0.04 0.93 0.52 2jxfA11 LEU 28 HD23 -0.27 -0.02 0.11 -0.04 0.89 0.67 2jxfA11 SER 29 H -0.08 0.03 -0.34 -0.55 8.46 7.52 2jxfA11 SER 29 HA -0.07 0.10 0.54 -0.75 4.49 4.31 2jxfA11 SER 29 HB2 -0.08 0.14 -0.06 -0.04 3.95 3.90 2jxfA11 SER 29 HB3 -0.07 0.05 -0.02 -0.04 3.93 3.85 2jxfA11 THR 30 H -0.05 0.20 0.00 -0.55 8.28 7.88 2jxfA11 THR 30 HA -0.03 0.22 0.65 -0.75 4.39 4.48 2jxfA11 THR 30 HB -0.03 0.01 -0.21 -0.04 4.32 4.05 2jxfA11 THR 30 HG23 -0.03 0.03 0.06 -0.04 1.22 1.24