============================================================================= 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 16.665 -4.451 3.404 -99.200 -91.000 TRP6 4 1.020 14.532 -5.467 3.807 -99.200 -91.000 PHE 10 1.000 6.062 -3.631 -2.479 -99.200 -91.000 TRP 11 1.040 6.272 -2.786 3.830 -99.200 -91.000 TRP6 11 1.020 5.655 -2.327 6.099 -99.200 -91.000 HIS 14 0.900 1.807 -4.665 -0.285 -99.200 -91.000 TRP 16 1.040 -2.580 5.059 -1.072 -99.200 -91.000 TRP6 16 1.020 -3.029 4.151 -3.240 -99.200 -91.000 PHE 18 1.000 -4.567 -3.421 4.990 -99.200 -91.000 TYR 24 0.840 -14.298 -0.504 -4.592 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jxfA21 GLN 1 HA 0.01 -0.00 0.11 -0.75 4.36 3.71 2jxfA21 GLN 1 HB2 -0.00 -0.01 0.12 -0.04 2.15 2.21 2jxfA21 GLN 1 HB3 0.00 0.02 0.06 -0.04 2.02 2.06 2jxfA21 GLN 1 HG2 0.01 0.02 0.00 -0.04 2.40 2.39 2jxfA21 GLN 1 HG3 0.01 -0.03 -0.13 -0.04 2.39 2.20 2jxfA21 GLN 1 HE21 -0.00 0.02 0.02 -0.04 6.97 6.96 2jxfA21 GLN 1 HE22 -0.01 0.01 0.01 -0.04 7.69 7.66 2jxfA21 THR 2 H 0.04 0.22 0.11 -0.55 8.28 8.11 2jxfA21 THR 2 HA 0.03 0.11 0.71 -0.75 4.39 4.48 2jxfA21 THR 2 HB 0.19 -0.23 0.07 -0.04 4.32 4.31 2jxfA21 THR 2 HG23 0.12 0.03 0.03 -0.04 1.22 1.37 2jxfA21 ASN 3 H -0.08 0.25 0.21 -0.55 8.53 8.36 2jxfA21 ASN 3 HA -0.04 0.13 0.50 -0.75 4.76 4.59 2jxfA21 ASN 3 HB2 -0.14 0.10 0.15 -0.04 2.88 2.94 2jxfA21 ASN 3 HB3 -0.29 0.02 0.04 -0.04 2.79 2.52 2jxfA21 ASN 3 HD21 -0.16 0.02 0.02 -0.04 7.03 6.88 2jxfA21 ASN 3 HD22 -0.12 0.03 0.02 -0.04 7.74 7.63 2jxfA21 TRP 4 H 0.08 0.09 -0.31 -0.55 7.97 7.28 2jxfA21 TRP 4 HA -0.03 0.09 0.41 -0.75 4.62 4.34 2jxfA21 TRP 4 HB2 -0.03 -0.02 0.08 -0.04 3.23 3.22 2jxfA21 TRP 4 HB3 -0.05 0.07 -0.04 -0.04 3.23 3.17 2jxfA21 TRP 4 HD1 -0.03 0.00 0.04 -0.04 7.22 7.19 2jxfA21 TRP 4 HE1 -0.04 0.04 0.01 -0.04 10.20 10.18 2jxfA21 TRP 4 HE3 -0.09 -0.07 0.05 -0.04 7.59 7.44 2jxfA21 TRP 4 HZ2 -0.04 0.03 -0.00 -0.04 7.44 7.38 2jxfA21 TRP 4 HZ3 -0.14 0.01 -0.01 -0.04 7.13 6.95 2jxfA21 TRP 4 HH2 -0.07 0.03 -0.01 -0.04 7.19 7.11 2jxfA21 GLN 5 H 0.19 0.20 -0.22 -0.55 8.47 8.09 2jxfA21 GLN 5 HA 0.11 0.06 0.35 -0.75 4.36 4.12 2jxfA21 GLN 5 HB2 0.06 0.04 0.01 -0.04 2.15 2.22 2jxfA21 GLN 5 HB3 0.08 0.02 0.10 -0.04 2.02 2.18 2jxfA21 GLN 5 HG2 0.05 0.09 0.11 -0.04 2.40 2.61 2jxfA21 GLN 5 HG3 0.07 -0.17 0.06 -0.04 2.39 2.31 2jxfA21 GLN 5 HE21 0.04 -0.00 -0.04 -0.04 6.97 6.93 2jxfA21 GLN 5 HE22 0.03 0.01 -0.06 -0.04 7.69 7.63 2jxfA21 LYS 6 H 0.06 0.16 -0.39 -0.55 8.42 7.70 2jxfA21 LYS 6 HA 0.08 0.05 0.43 -0.75 4.32 4.12 2jxfA21 LYS 6 HB2 0.01 0.01 0.15 -0.04 1.87 2.00 2jxfA21 LYS 6 HB3 -0.00 0.04 0.01 -0.04 1.79 1.80 2jxfA21 LYS 6 HG2 0.03 -0.01 0.06 -0.04 1.46 1.50 2jxfA21 LYS 6 HG3 0.03 -0.00 0.03 -0.04 1.46 1.47 2jxfA21 LYS 6 HD2 -0.00 0.02 0.01 -0.04 1.69 1.67 2jxfA21 LYS 6 HD3 -0.03 0.00 0.03 -0.04 1.68 1.64 2jxfA21 LYS 6 HE2 -0.05 0.01 -0.00 -0.04 2.99 2.91 2jxfA21 LYS 6 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 2jxfA21 LEU 7 H 0.09 0.41 -0.12 -0.55 8.37 8.21 2jxfA21 LEU 7 HA 0.28 0.01 0.43 -0.75 4.35 4.32 2jxfA21 LEU 7 HB2 -0.02 0.04 0.16 -0.04 1.64 1.78 2jxfA21 LEU 7 HB3 0.33 0.08 0.13 -0.04 1.64 2.15 2jxfA21 LEU 7 HG 0.27 -0.02 0.08 -0.04 1.64 1.93 2jxfA21 LEU 7 HD13 -0.19 -0.00 0.00 -0.04 0.93 0.70 2jxfA21 LEU 7 HD23 0.30 -0.01 -0.07 -0.04 0.89 1.07 2jxfA21 GLU 8 H 0.20 0.56 -0.18 -0.55 8.60 8.63 2jxfA21 GLU 8 HA 0.17 0.01 0.42 -0.75 4.29 4.14 2jxfA21 GLU 8 HB2 0.12 0.11 0.17 -0.04 2.09 2.45 2jxfA21 GLU 8 HB3 0.10 0.01 -0.01 -0.04 1.99 2.06 2jxfA21 GLU 8 HG2 -0.04 -0.02 0.01 -0.04 2.34 2.25 2jxfA21 GLU 8 HG3 0.00 -0.01 -0.01 -0.04 2.34 2.28 2jxfA21 VAL 9 H 0.16 0.42 -0.16 -0.55 8.24 8.11 2jxfA21 VAL 9 HA 0.12 0.02 0.44 -0.75 4.13 3.96 2jxfA21 VAL 9 HB 0.13 0.15 0.22 -0.04 2.12 2.59 2jxfA21 VAL 9 HG13 0.07 -0.01 -0.03 -0.04 0.97 0.96 2jxfA21 VAL 9 HG23 0.08 0.04 0.06 -0.04 0.95 1.09 2jxfA21 PHE 10 H 0.32 0.58 -0.09 -0.55 8.34 8.60 2jxfA21 PHE 10 HA 0.12 -0.00 0.40 -0.75 4.62 4.39 2jxfA21 PHE 10 HB2 0.09 -0.00 0.11 -0.04 3.15 3.31 2jxfA21 PHE 10 HB3 0.15 0.08 0.28 -0.04 3.06 3.53 2jxfA21 PHE 10 HD2 0.17 0.03 0.03 -0.04 7.28 7.47 2jxfA21 PHE 10 HE2 0.09 0.00 -0.02 -0.04 7.38 7.41 2jxfA21 PHE 10 HZ -0.01 0.01 -0.02 -0.04 7.32 7.26 2jxfA21 TRP 11 H 0.43 0.84 -0.09 -0.55 7.97 8.60 2jxfA21 TRP 11 HA -0.30 -0.04 0.40 -0.75 4.62 3.93 2jxfA21 TRP 11 HB2 0.10 0.23 0.25 -0.04 3.23 3.77 2jxfA21 TRP 11 HB3 0.03 0.03 0.06 -0.04 3.23 3.30 2jxfA21 TRP 11 HD1 0.05 0.00 0.02 -0.04 7.22 7.26 2jxfA21 TRP 11 HE1 0.01 -0.00 -0.00 -0.04 10.20 10.17 2jxfA21 TRP 11 HE3 0.02 0.03 -0.05 -0.04 7.59 7.54 2jxfA21 TRP 11 HZ2 -0.01 0.00 -0.01 -0.04 7.44 7.39 2jxfA21 TRP 11 HZ3 -0.01 0.01 -0.02 -0.04 7.13 7.07 2jxfA21 TRP 11 HH2 -0.02 0.01 -0.01 -0.04 7.19 7.13 2jxfA21 ALA 12 H 0.22 0.57 -0.15 -0.55 8.40 8.49 2jxfA21 ALA 12 HA 0.10 0.01 0.44 -0.75 4.34 4.14 2jxfA21 ALA 12 HB3 0.10 0.04 0.13 -0.04 1.41 1.64 2jxfA21 LYS 13 H 0.05 0.47 -0.15 -0.55 8.42 8.23 2jxfA21 LYS 13 HA 0.07 0.01 0.45 -0.75 4.32 4.10 2jxfA21 LYS 13 HB2 0.01 0.04 0.15 -0.04 1.87 2.04 2jxfA21 LYS 13 HB3 0.04 0.14 0.19 -0.04 1.79 2.12 2jxfA21 LYS 13 HG2 0.08 -0.01 -0.00 -0.04 1.46 1.49 2jxfA21 LYS 13 HG3 0.14 -0.05 0.01 -0.04 1.46 1.52 2jxfA21 LYS 13 HD2 -0.38 -0.02 0.05 -0.04 1.69 1.29 2jxfA21 LYS 13 HD3 -0.11 0.02 0.03 -0.04 1.68 1.57 2jxfA21 LYS 13 HE2 -0.15 -0.00 0.00 -0.04 2.99 2.80 2jxfA21 LYS 13 HE3 -0.01 0.00 0.00 -0.04 2.99 2.94 2jxfA21 HIS 14 H -0.14 0.74 -0.04 -0.55 8.41 8.43 2jxfA21 HIS 14 HA -0.13 0.00 0.44 -0.75 4.63 4.19 2jxfA21 HIS 14 HB2 -1.15 0.07 0.07 -0.04 3.26 2.21 2jxfA21 HIS 14 HB3 -0.65 0.07 0.22 -0.04 3.20 2.80 2jxfA21 HIS 14 HD2 -0.44 0.01 -0.16 -0.04 6.97 6.34 2jxfA21 HIS 14 HE1 0.11 -0.00 -0.01 -0.04 7.75 7.80 2jxfA21 MET 15 H -0.18 0.92 0.07 -0.55 8.47 8.74 2jxfA21 MET 15 HA -0.22 -0.01 0.43 -0.75 4.52 3.97 2jxfA21 MET 15 HB2 -0.40 0.19 0.18 -0.04 2.15 2.07 2jxfA21 MET 15 HB3 -0.07 0.03 0.07 -0.04 2.03 2.03 2jxfA21 MET 15 HG2 -0.17 -0.01 0.01 -0.04 2.63 2.42 2jxfA21 MET 15 HG3 -0.33 -0.04 0.10 -0.04 2.56 2.25 2jxfA21 MET 15 HE3 -1.05 -0.00 0.01 -0.04 2.10 1.01 2jxfA21 TRP 16 H 0.19 0.60 -0.25 -0.55 7.97 7.96 2jxfA21 TRP 16 HA -0.01 -0.01 0.45 -0.75 4.62 4.30 2jxfA21 TRP 16 HB2 -0.02 -0.00 0.14 -0.04 3.23 3.31 2jxfA21 TRP 16 HB3 -0.04 0.10 0.29 -0.04 3.23 3.54 2jxfA21 TRP 16 HD1 -0.00 -0.01 0.03 -0.04 7.22 7.20 2jxfA21 TRP 16 HE1 -0.01 -0.00 -0.02 -0.04 10.20 10.14 2jxfA21 TRP 16 HE3 -0.04 0.24 0.06 -0.04 7.59 7.80 2jxfA21 TRP 16 HZ2 -0.01 0.00 -0.02 -0.04 7.44 7.37 2jxfA21 TRP 16 HZ3 -0.03 -0.00 0.01 -0.04 7.13 7.06 2jxfA21 TRP 16 HH2 -0.02 0.00 -0.01 -0.04 7.19 7.12 2jxfA21 ASN 17 H 0.26 0.71 -0.11 -0.55 8.53 8.84 2jxfA21 ASN 17 HA -0.75 -0.03 0.42 -0.75 4.76 3.64 2jxfA21 ASN 17 HB2 0.18 0.28 0.26 -0.04 2.88 3.55 2jxfA21 ASN 17 HB3 -0.15 0.05 0.12 -0.04 2.79 2.77 2jxfA21 ASN 17 HD21 -0.14 0.00 -0.08 -0.04 7.03 6.76 2jxfA21 ASN 17 HD22 -0.07 -0.01 0.00 -0.04 7.74 7.62 2jxfA21 PHE 18 H -0.06 0.58 -0.22 -0.55 8.34 8.08 2jxfA21 PHE 18 HA -0.21 -0.02 0.39 -0.75 4.62 4.03 2jxfA21 PHE 18 HB2 -0.25 -0.01 0.13 -0.04 3.15 2.98 2jxfA21 PHE 18 HB3 -0.21 0.26 0.25 -0.04 3.06 3.32 2jxfA21 PHE 18 HD2 -0.13 0.04 -0.02 -0.04 7.28 7.13 2jxfA21 PHE 18 HE2 -0.07 -0.01 -0.02 -0.04 7.38 7.24 2jxfA21 PHE 18 HZ -0.05 -0.01 -0.01 -0.04 7.32 7.21 2jxfA21 ILE 19 H -0.09 0.47 -0.26 -0.55 8.25 7.83 2jxfA21 ILE 19 HA -0.26 -0.01 0.47 -0.75 4.18 3.62 2jxfA21 ILE 19 HB -0.08 0.20 0.29 -0.04 1.89 2.26 2jxfA21 ILE 19 HG12 0.00 -0.02 0.04 -0.04 1.49 1.46 2jxfA21 ILE 19 HG13 -0.06 -0.05 0.08 -0.04 1.21 1.14 2jxfA21 ILE 19 HG23 -0.29 0.01 -0.01 -0.04 0.93 0.60 2jxfA21 ILE 19 HD13 0.18 0.03 0.01 -0.04 0.88 1.07 2jxfA21 SER 20 H -0.67 0.74 0.03 -0.55 8.46 8.01 2jxfA21 SER 20 HA -0.40 -0.02 0.41 -0.75 4.49 3.72 2jxfA21 SER 20 HB2 -1.68 0.04 0.10 -0.04 3.95 2.38 2jxfA21 SER 20 HB3 -0.80 0.11 0.19 -0.04 3.93 3.39 2jxfA21 GLY 21 H -0.36 0.67 -0.17 -0.55 8.43 8.03 2jxfA21 GLY 21 HA2 -0.15 0.01 0.43 -0.51 4.01 3.79 2jxfA21 GLY 21 HA3 -0.21 0.06 0.32 -0.51 4.01 3.67 2jxfA21 ILE 22 H -0.35 0.48 -0.08 -0.55 8.25 7.75 2jxfA21 ILE 22 HA -0.17 0.02 0.44 -0.75 4.18 3.72 2jxfA21 ILE 22 HB -0.34 0.11 0.22 -0.04 1.89 1.84 2jxfA21 ILE 22 HG12 -0.32 -0.04 0.05 -0.04 1.49 1.14 2jxfA21 ILE 22 HG13 -0.51 -0.01 0.10 -0.04 1.21 0.74 2jxfA21 ILE 22 HG23 -0.16 -0.02 -0.04 -0.04 0.93 0.67 2jxfA21 ILE 22 HD13 -1.09 -0.03 0.00 -0.04 0.88 -0.28 2jxfA21 GLN 23 H -0.20 0.67 -0.12 -0.55 8.47 8.28 2jxfA21 GLN 23 HA -0.09 -0.03 0.38 -0.75 4.36 3.87 2jxfA21 GLN 23 HB2 -0.13 0.00 0.09 -0.04 2.15 2.07 2jxfA21 GLN 23 HB3 -0.16 0.09 0.24 -0.04 2.02 2.15 2jxfA21 GLN 23 HG2 -0.05 -0.02 -0.21 -0.04 2.40 2.08 2jxfA21 GLN 23 HG3 -0.06 -0.05 0.00 -0.04 2.39 2.25 2jxfA21 GLN 23 HE21 -0.01 -0.02 -0.02 -0.04 6.97 6.87 2jxfA21 GLN 23 HE22 0.00 -0.03 -0.02 -0.04 7.69 7.61 2jxfA21 TYR 24 H -0.00 0.57 -0.25 -0.55 8.29 8.05 2jxfA21 TYR 24 HA -0.08 -0.03 0.40 -0.75 4.56 4.10 2jxfA21 TYR 24 HB2 -0.11 -0.01 0.14 -0.04 3.06 3.03 2jxfA21 TYR 24 HB3 -0.13 0.22 0.24 -0.04 2.98 3.26 2jxfA21 TYR 24 HD2 -0.07 0.02 -0.00 -0.04 7.15 7.06 2jxfA21 TYR 24 HE2 -0.04 -0.02 -0.03 -0.04 6.85 6.72 2jxfA21 LEU 25 H -0.03 0.44 -0.15 -0.55 8.37 8.09 2jxfA21 LEU 25 HA -0.29 0.10 0.31 -0.75 4.35 3.71 2jxfA21 LEU 25 HB2 -0.08 0.10 0.21 -0.04 1.64 1.83 2jxfA21 LEU 25 HB3 -0.10 -0.03 -0.05 -0.04 1.64 1.43 2jxfA21 LEU 25 HG -0.07 0.05 0.05 -0.04 1.64 1.63 2jxfA21 LEU 25 HD13 0.11 -0.03 0.02 -0.04 0.93 0.99 2jxfA21 LEU 25 HD23 -0.04 -0.02 0.01 -0.04 0.89 0.79 2jxfA21 ALA 26 H -0.12 0.51 -0.26 -0.55 8.40 7.98 2jxfA21 ALA 26 HA -0.09 -0.02 0.35 -0.75 4.34 3.83 2jxfA21 ALA 26 HB3 -0.08 0.03 0.10 -0.04 1.41 1.42 2jxfA21 GLY 27 H -0.13 0.42 -0.18 -0.55 8.43 8.00 2jxfA21 GLY 27 HA2 -0.08 0.02 0.52 -0.51 4.01 3.95 2jxfA21 GLY 27 HA3 -0.10 -0.01 0.31 -0.51 4.01 3.70 2jxfA21 LEU 28 H -0.28 0.41 -0.34 -0.55 8.37 7.62 2jxfA21 LEU 28 HA -0.16 0.06 0.80 -0.75 4.35 4.30 2jxfA21 LEU 28 HB2 -0.60 0.11 0.06 -0.04 1.64 1.16 2jxfA21 LEU 28 HB3 -0.49 -0.03 0.18 -0.04 1.64 1.25 2jxfA21 LEU 28 HG -0.15 0.03 0.01 -0.04 1.64 1.48 2jxfA21 LEU 28 HD13 -0.16 -0.02 -0.02 -0.04 0.93 0.69 2jxfA21 LEU 28 HD23 -0.10 -0.02 -0.02 -0.04 0.89 0.70 2jxfA21 SER 29 H -0.11 0.19 -0.31 -0.55 8.46 7.68 2jxfA21 SER 29 HA -0.09 0.09 0.48 -0.75 4.49 4.21 2jxfA21 SER 29 HB2 -0.06 -0.07 0.04 -0.04 3.95 3.82 2jxfA21 SER 29 HB3 -0.08 0.16 0.12 -0.04 3.93 4.09 2jxfA21 THR 30 H -0.07 0.04 -0.16 -0.55 8.28 7.54 2jxfA21 THR 30 HA -0.04 0.01 0.13 -0.75 4.39 3.73 2jxfA21 THR 30 HB -0.04 0.19 -0.00 -0.04 4.32 4.43 2jxfA21 THR 30 HG23 -0.03 -0.02 0.01 -0.04 1.22 1.14