============================================================================= 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 -18.360 2.112 2.248 -99.200 -91.000 TRP6 4 1.020 -17.222 4.214 2.453 -99.200 -91.000 PHE 10 1.000 -6.643 3.959 -2.439 -99.200 -91.000 TRP 11 1.040 -6.914 3.352 4.093 -99.200 -91.000 TRP6 11 1.020 -6.229 3.053 6.368 -99.200 -91.000 HIS 14 0.900 -1.529 5.578 -0.838 -99.200 -91.000 TRP 16 1.040 2.883 -4.809 1.269 -99.200 -91.000 TRP6 16 1.020 3.619 -4.938 3.545 -99.200 -91.000 PHE 18 1.000 4.932 5.943 3.541 -99.200 -91.000 TYR 24 0.840 14.152 0.101 -5.580 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jxfA14 GLN 1 HA 0.17 -0.18 0.24 -0.75 4.36 3.83 2jxfA14 GLN 1 HB2 0.05 0.05 0.08 -0.04 2.15 2.29 2jxfA14 GLN 1 HB3 0.04 0.04 -0.02 -0.04 2.02 2.04 2jxfA14 GLN 1 HG2 0.09 -0.11 0.03 -0.04 2.40 2.37 2jxfA14 GLN 1 HG3 0.12 -0.02 0.06 -0.04 2.39 2.50 2jxfA14 GLN 1 HE21 0.04 -0.00 0.00 -0.04 6.97 6.96 2jxfA14 GLN 1 HE22 0.03 0.04 0.01 -0.04 7.69 7.73 2jxfA14 THR 2 H 0.02 -0.13 0.03 -0.55 8.28 7.65 2jxfA14 THR 2 HA -0.08 0.26 0.71 -0.75 4.39 4.53 2jxfA14 THR 2 HB -0.36 -0.15 0.18 -0.04 4.32 3.95 2jxfA14 THR 2 HG23 -0.16 0.03 0.07 -0.04 1.22 1.12 2jxfA14 ASN 3 H -0.49 0.24 0.16 -0.55 8.53 7.89 2jxfA14 ASN 3 HA -0.15 0.17 0.62 -0.75 4.76 4.65 2jxfA14 ASN 3 HB2 -0.30 0.06 0.12 -0.04 2.88 2.72 2jxfA14 ASN 3 HB3 -0.53 0.05 0.07 -0.04 2.79 2.34 2jxfA14 ASN 3 HD21 -0.16 -0.01 0.07 -0.04 7.03 6.89 2jxfA14 ASN 3 HD22 -0.15 0.06 0.03 -0.04 7.74 7.64 2jxfA14 TRP 4 H -0.27 0.00 -0.32 -0.55 7.97 6.84 2jxfA14 TRP 4 HA -0.02 0.15 0.50 -0.75 4.62 4.50 2jxfA14 TRP 4 HB2 -0.02 -0.09 0.14 -0.04 3.23 3.22 2jxfA14 TRP 4 HB3 -0.03 0.11 0.03 -0.04 3.23 3.29 2jxfA14 TRP 4 HD1 -0.02 0.04 0.05 -0.04 7.22 7.25 2jxfA14 TRP 4 HE1 -0.02 0.08 0.01 -0.04 10.20 10.23 2jxfA14 TRP 4 HE3 -0.04 -0.02 -0.01 -0.04 7.59 7.48 2jxfA14 TRP 4 HZ2 -0.02 0.04 -0.00 -0.04 7.44 7.42 2jxfA14 TRP 4 HZ3 -0.03 0.03 -0.02 -0.04 7.13 7.07 2jxfA14 TRP 4 HH2 -0.02 0.04 -0.01 -0.04 7.19 7.16 2jxfA14 GLN 5 H 0.19 0.10 -0.06 -0.55 8.47 8.15 2jxfA14 GLN 5 HA 0.11 0.08 0.33 -0.75 4.36 4.13 2jxfA14 GLN 5 HB2 0.07 0.04 0.09 -0.04 2.15 2.31 2jxfA14 GLN 5 HB3 0.06 0.08 -0.05 -0.04 2.02 2.06 2jxfA14 GLN 5 HG2 0.09 -0.04 0.05 -0.04 2.40 2.45 2jxfA14 GLN 5 HG3 0.06 0.07 0.02 -0.04 2.39 2.50 2jxfA14 GLN 5 HE21 0.04 0.00 0.01 -0.04 6.97 6.98 2jxfA14 GLN 5 HE22 0.03 0.03 0.01 -0.04 7.69 7.71 2jxfA14 LYS 6 H 0.05 0.09 -0.49 -0.55 8.42 7.51 2jxfA14 LYS 6 HA 0.08 0.07 0.43 -0.75 4.32 4.15 2jxfA14 LYS 6 HB2 -0.00 0.04 0.10 -0.04 1.87 1.97 2jxfA14 LYS 6 HB3 -0.02 0.07 0.11 -0.04 1.79 1.92 2jxfA14 LYS 6 HG2 0.02 -0.01 -0.05 -0.04 1.46 1.37 2jxfA14 LYS 6 HG3 0.02 0.01 0.04 -0.04 1.46 1.50 2jxfA14 LYS 6 HD2 -0.03 0.02 0.00 -0.04 1.69 1.64 2jxfA14 LYS 6 HD3 -0.06 -0.02 0.02 -0.04 1.68 1.57 2jxfA14 LYS 6 HE2 -0.11 -0.01 -0.04 -0.04 2.99 2.79 2jxfA14 LYS 6 HE3 -0.06 0.02 -0.01 -0.04 2.99 2.89 2jxfA14 LEU 7 H 0.12 0.64 -0.04 -0.55 8.37 8.54 2jxfA14 LEU 7 HA 0.34 -0.00 0.44 -0.75 4.35 4.37 2jxfA14 LEU 7 HB2 0.15 0.10 0.21 -0.04 1.64 2.05 2jxfA14 LEU 7 HB3 0.32 0.02 0.23 -0.04 1.64 2.17 2jxfA14 LEU 7 HG 0.49 -0.05 0.08 -0.04 1.64 2.12 2jxfA14 LEU 7 HD13 0.23 -0.00 0.01 -0.04 0.93 1.13 2jxfA14 LEU 7 HD23 0.13 -0.00 -0.10 -0.04 0.89 0.87 2jxfA14 GLU 8 H 0.19 0.76 -0.13 -0.55 8.60 8.88 2jxfA14 GLU 8 HA 0.13 0.02 0.44 -0.75 4.29 4.13 2jxfA14 GLU 8 HB2 0.11 0.11 0.13 -0.04 2.09 2.39 2jxfA14 GLU 8 HB3 0.08 0.00 -0.01 -0.04 1.99 2.02 2jxfA14 GLU 8 HG2 -0.02 0.01 -0.00 -0.04 2.34 2.29 2jxfA14 GLU 8 HG3 -0.05 -0.02 0.01 -0.04 2.34 2.24 2jxfA14 VAL 9 H 0.16 0.46 -0.12 -0.55 8.24 8.19 2jxfA14 VAL 9 HA 0.11 0.02 0.44 -0.75 4.13 3.95 2jxfA14 VAL 9 HB 0.14 0.12 0.24 -0.04 2.12 2.57 2jxfA14 VAL 9 HG13 0.10 -0.01 -0.05 -0.04 0.97 0.96 2jxfA14 VAL 9 HG23 0.08 -0.02 0.07 -0.04 0.95 1.04 2jxfA14 PHE 10 H 0.33 0.64 -0.11 -0.55 8.34 8.64 2jxfA14 PHE 10 HA 0.12 -0.02 0.40 -0.75 4.62 4.37 2jxfA14 PHE 10 HB2 0.09 -0.00 0.10 -0.04 3.15 3.30 2jxfA14 PHE 10 HB3 0.16 0.08 0.27 -0.04 3.06 3.53 2jxfA14 PHE 10 HD2 0.16 0.03 0.03 -0.04 7.28 7.46 2jxfA14 PHE 10 HE2 0.04 0.00 -0.02 -0.04 7.38 7.36 2jxfA14 PHE 10 HZ -0.21 0.01 -0.02 -0.04 7.32 7.05 2jxfA14 TRP 11 H 0.41 0.69 -0.18 -0.55 7.97 8.34 2jxfA14 TRP 11 HA -0.26 -0.02 0.41 -0.75 4.62 4.00 2jxfA14 TRP 11 HB2 0.09 0.24 0.28 -0.04 3.23 3.79 2jxfA14 TRP 11 HB3 0.02 0.01 0.09 -0.04 3.23 3.31 2jxfA14 TRP 11 HD1 0.11 0.00 0.03 -0.04 7.22 7.33 2jxfA14 TRP 11 HE1 0.07 -0.01 0.00 -0.04 10.20 10.22 2jxfA14 TRP 11 HE3 0.01 0.02 -0.05 -0.04 7.59 7.52 2jxfA14 TRP 11 HZ2 0.02 0.00 -0.00 -0.04 7.44 7.41 2jxfA14 TRP 11 HZ3 -0.00 0.00 -0.01 -0.04 7.13 7.07 2jxfA14 TRP 11 HH2 -0.00 0.00 -0.01 -0.04 7.19 7.14 2jxfA14 ALA 12 H 0.22 0.51 -0.11 -0.55 8.40 8.48 2jxfA14 ALA 12 HA 0.05 0.01 0.50 -0.75 4.34 4.15 2jxfA14 ALA 12 HB3 0.05 0.03 0.13 -0.04 1.41 1.57 2jxfA14 LYS 13 H 0.07 0.58 -0.12 -0.55 8.42 8.39 2jxfA14 LYS 13 HA 0.13 -0.00 0.42 -0.75 4.32 4.12 2jxfA14 LYS 13 HB2 0.11 0.05 0.12 -0.04 1.87 2.11 2jxfA14 LYS 13 HB3 0.08 0.09 0.23 -0.04 1.79 2.15 2jxfA14 LYS 13 HG2 0.11 -0.01 -0.15 -0.04 1.46 1.36 2jxfA14 LYS 13 HG3 0.12 -0.02 0.03 -0.04 1.46 1.54 2jxfA14 LYS 13 HD2 0.13 -0.01 -0.02 -0.04 1.69 1.75 2jxfA14 LYS 13 HD3 0.21 -0.00 0.00 -0.04 1.68 1.85 2jxfA14 LYS 13 HE2 0.17 -0.01 -0.02 -0.04 2.99 3.09 2jxfA14 LYS 13 HE3 0.14 -0.00 -0.05 -0.04 2.99 3.03 2jxfA14 HIS 14 H -0.13 0.83 -0.02 -0.55 8.41 8.54 2jxfA14 HIS 14 HA -0.10 -0.00 0.42 -0.75 4.63 4.19 2jxfA14 HIS 14 HB2 -0.81 0.04 0.13 -0.04 3.26 2.58 2jxfA14 HIS 14 HB3 -0.57 0.09 0.17 -0.04 3.20 2.85 2jxfA14 HIS 14 HD2 -0.33 0.01 -0.05 -0.04 6.97 6.55 2jxfA14 HIS 14 HE1 0.05 -0.00 0.00 -0.04 7.75 7.75 2jxfA14 MET 15 H -0.15 0.58 -0.13 -0.55 8.47 8.22 2jxfA14 MET 15 HA -0.24 0.00 0.46 -0.75 4.52 3.99 2jxfA14 MET 15 HB2 -0.16 0.25 0.32 -0.04 2.15 2.52 2jxfA14 MET 15 HB3 0.01 -0.03 0.06 -0.04 2.03 2.03 2jxfA14 MET 15 HG2 -0.58 -0.02 0.07 -0.04 2.63 2.06 2jxfA14 MET 15 HG3 -0.46 -0.02 0.03 -0.04 2.56 2.06 2jxfA14 MET 15 HE3 -0.42 -0.00 0.01 -0.04 2.10 1.65 2jxfA14 TRP 16 H 0.23 0.88 0.04 -0.55 7.97 8.58 2jxfA14 TRP 16 HA -0.02 -0.02 0.43 -0.75 4.62 4.26 2jxfA14 TRP 16 HB2 -0.02 0.17 0.19 -0.04 3.23 3.53 2jxfA14 TRP 16 HB3 -0.01 0.04 0.07 -0.04 3.23 3.29 2jxfA14 TRP 16 HD1 0.00 0.01 -0.03 -0.04 7.22 7.17 2jxfA14 TRP 16 HE1 0.01 0.01 -0.01 -0.04 10.20 10.17 2jxfA14 TRP 16 HE3 -0.01 -0.01 -0.02 -0.04 7.59 7.51 2jxfA14 TRP 16 HZ2 0.01 0.01 -0.01 -0.04 7.44 7.41 2jxfA14 TRP 16 HZ3 0.00 0.00 -0.01 -0.04 7.13 7.08 2jxfA14 TRP 16 HH2 0.01 0.01 -0.01 -0.04 7.19 7.16 2jxfA14 ASN 17 H 0.08 0.56 -0.36 -0.55 8.53 8.27 2jxfA14 ASN 17 HA -0.06 -0.03 0.43 -0.75 4.76 4.35 2jxfA14 ASN 17 HB2 0.03 0.17 0.17 -0.04 2.88 3.21 2jxfA14 ASN 17 HB3 -0.08 0.17 0.21 -0.04 2.79 3.05 2jxfA14 ASN 17 HD21 -0.07 0.05 -0.14 -0.04 7.03 6.83 2jxfA14 ASN 17 HD22 -0.02 -0.03 -0.04 -0.04 7.74 7.60 2jxfA14 PHE 18 H -0.01 0.52 -0.20 -0.55 8.34 8.10 2jxfA14 PHE 18 HA -0.17 -0.02 0.43 -0.75 4.62 4.10 2jxfA14 PHE 18 HB2 -0.31 0.08 0.21 -0.04 3.15 3.08 2jxfA14 PHE 18 HB3 -0.18 0.19 0.21 -0.04 3.06 3.24 2jxfA14 PHE 18 HD2 -0.16 0.01 -0.08 -0.04 7.28 7.02 2jxfA14 PHE 18 HE2 -0.07 -0.01 -0.00 -0.04 7.38 7.25 2jxfA14 PHE 18 HZ -0.06 -0.01 0.01 -0.04 7.32 7.22 2jxfA14 ILE 19 H -0.05 0.41 -0.24 -0.55 8.25 7.81 2jxfA14 ILE 19 HA -0.15 0.01 0.49 -0.75 4.18 3.78 2jxfA14 ILE 19 HB -0.50 0.14 0.26 -0.04 1.89 1.74 2jxfA14 ILE 19 HG12 -0.11 -0.03 0.03 -0.04 1.49 1.34 2jxfA14 ILE 19 HG13 0.04 -0.03 -0.01 -0.04 1.21 1.17 2jxfA14 ILE 19 HG23 -0.97 -0.02 -0.05 -0.04 0.93 -0.15 2jxfA14 ILE 19 HD13 0.24 0.01 -0.09 -0.04 0.88 1.00 2jxfA14 SER 20 H -0.34 0.70 -0.02 -0.55 8.46 8.25 2jxfA14 SER 20 HA -0.28 -0.02 0.40 -0.75 4.49 3.83 2jxfA14 SER 20 HB2 -0.17 0.14 0.26 -0.04 3.95 4.14 2jxfA14 SER 20 HB3 -0.14 -0.04 0.02 -0.04 3.93 3.73 2jxfA14 GLY 21 H -0.19 0.55 -0.17 -0.55 8.43 8.07 2jxfA14 GLY 21 HA2 -0.06 0.02 0.42 -0.51 4.01 3.89 2jxfA14 GLY 21 HA3 -0.17 0.07 0.31 -0.51 4.01 3.71 2jxfA14 ILE 22 H -0.23 0.39 -0.16 -0.55 8.25 7.69 2jxfA14 ILE 22 HA -0.13 0.03 0.46 -0.75 4.18 3.78 2jxfA14 ILE 22 HB -0.18 0.13 0.25 -0.04 1.89 2.05 2jxfA14 ILE 22 HG12 -0.18 -0.04 0.05 -0.04 1.49 1.29 2jxfA14 ILE 22 HG13 -0.37 -0.01 0.08 -0.04 1.21 0.87 2jxfA14 ILE 22 HG23 -0.09 -0.01 -0.06 -0.04 0.93 0.73 2jxfA14 ILE 22 HD13 -0.20 0.01 0.01 -0.04 0.88 0.66 2jxfA14 GLN 23 H -0.16 0.79 -0.03 -0.55 8.47 8.53 2jxfA14 GLN 23 HA -0.10 -0.01 0.40 -0.75 4.36 3.90 2jxfA14 GLN 23 HB2 -0.22 0.24 0.12 -0.04 2.15 2.25 2jxfA14 GLN 23 HB3 -0.12 0.05 0.05 -0.04 2.02 1.96 2jxfA14 GLN 23 HG2 -0.11 0.01 -0.04 -0.04 2.40 2.22 2jxfA14 GLN 23 HG3 -0.08 -0.08 0.03 -0.04 2.39 2.23 2jxfA14 GLN 23 HE21 -0.35 0.01 -0.06 -0.04 6.97 6.52 2jxfA14 GLN 23 HE22 -0.23 -0.03 -0.03 -0.04 7.69 7.36 2jxfA14 TYR 24 H 0.02 0.63 -0.24 -0.55 8.29 8.15 2jxfA14 TYR 24 HA -0.07 -0.03 0.34 -0.75 4.56 4.04 2jxfA14 TYR 24 HB2 -0.09 0.03 0.09 -0.04 3.06 3.05 2jxfA14 TYR 24 HB3 -0.10 0.16 0.18 -0.04 2.98 3.18 2jxfA14 TYR 24 HD2 -0.06 0.06 -0.12 -0.04 7.15 6.99 2jxfA14 TYR 24 HE2 -0.04 0.01 -0.03 -0.04 6.85 6.76 2jxfA14 LEU 25 H -0.06 0.43 -0.27 -0.55 8.37 7.92 2jxfA14 LEU 25 HA -0.32 0.03 0.53 -0.75 4.35 3.83 2jxfA14 LEU 25 HB2 -0.08 0.16 0.23 -0.04 1.64 1.90 2jxfA14 LEU 25 HB3 -0.10 -0.02 -0.00 -0.04 1.64 1.48 2jxfA14 LEU 25 HG -0.10 -0.03 0.06 -0.04 1.64 1.53 2jxfA14 LEU 25 HD13 0.08 -0.02 0.00 -0.04 0.93 0.95 2jxfA14 LEU 25 HD23 -0.05 -0.02 0.01 -0.04 0.89 0.79 2jxfA14 ALA 26 H -0.11 0.44 -0.14 -0.55 8.40 8.04 2jxfA14 ALA 26 HA -0.08 -0.01 0.37 -0.75 4.34 3.86 2jxfA14 ALA 26 HB3 -0.07 0.04 0.11 -0.04 1.41 1.45 2jxfA14 GLY 27 H -0.14 0.09 -0.33 -0.55 8.43 7.51 2jxfA14 GLY 27 HA2 -0.11 0.13 0.43 -0.51 4.01 3.95 2jxfA14 GLY 27 HA3 -0.08 0.06 0.34 -0.51 4.01 3.82 2jxfA14 LEU 28 H -0.32 0.36 0.05 -0.55 8.37 7.91 2jxfA14 LEU 28 HA -0.69 0.13 0.43 -0.75 4.35 3.46 2jxfA14 LEU 28 HB2 -0.16 -0.05 -0.16 -0.04 1.64 1.23 2jxfA14 LEU 28 HB3 -0.07 0.12 0.10 -0.04 1.64 1.75 2jxfA14 LEU 28 HG 0.09 -0.00 0.14 -0.04 1.64 1.83 2jxfA14 LEU 28 HD13 -0.11 -0.00 0.04 -0.04 0.93 0.82 2jxfA14 LEU 28 HD23 0.02 -0.01 0.03 -0.04 0.89 0.88 2jxfA14 SER 29 H -0.14 0.14 -0.12 -0.55 8.46 7.80 2jxfA14 SER 29 HA -0.02 0.07 0.04 -0.75 4.49 3.82 2jxfA14 SER 29 HB2 0.19 0.08 -0.48 -0.04 3.95 3.70 2jxfA14 SER 29 HB3 0.05 -0.03 0.19 -0.04 3.93 4.10 2jxfA14 THR 30 H -0.05 0.19 -0.45 -0.55 8.28 7.43 2jxfA14 THR 30 HA -0.01 0.18 0.65 -0.75 4.39 4.46 2jxfA14 THR 30 HB -0.03 0.09 0.06 -0.04 4.32 4.41 2jxfA14 THR 30 HG23 -0.01 -0.03 0.02 -0.04 1.22 1.16