============================================================================= 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 -17.489 4.183 3.311 -99.200 -91.000 TRP6 4 1.020 -16.800 5.660 1.546 -99.200 -91.000 PHE 10 1.000 -7.432 3.158 -3.837 -99.200 -91.000 TRP 11 1.040 -6.024 4.316 2.307 -99.200 -91.000 TRP6 11 1.020 -5.061 4.479 4.495 -99.200 -91.000 HIS 14 0.900 -1.888 5.229 -1.855 -99.200 -91.000 TRP 16 1.040 2.546 -4.827 0.315 -99.200 -91.000 TRP6 16 1.020 3.600 -5.147 2.443 -99.200 -91.000 PHE 18 1.000 5.147 5.463 2.711 -99.200 -91.000 TYR 24 0.840 14.044 -0.429 -5.609 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jxfA18 GLN 1 HA -0.02 -0.14 0.22 -0.75 4.36 3.67 2jxfA18 GLN 1 HB2 0.00 0.05 0.06 -0.04 2.15 2.22 2jxfA18 GLN 1 HB3 0.02 -0.05 -0.02 -0.04 2.02 1.93 2jxfA18 GLN 1 HG2 0.06 -0.03 0.03 -0.04 2.40 2.42 2jxfA18 GLN 1 HG3 0.06 -0.02 0.06 -0.04 2.39 2.44 2jxfA18 GLN 1 HE21 0.03 -0.01 0.03 -0.04 6.97 6.97 2jxfA18 GLN 1 HE22 0.02 0.03 0.02 -0.04 7.69 7.72 2jxfA18 THR 2 H -0.13 -0.10 0.04 -0.55 8.28 7.55 2jxfA18 THR 2 HA -0.11 0.28 0.73 -0.75 4.39 4.53 2jxfA18 THR 2 HB -0.51 -0.16 0.20 -0.04 4.32 3.81 2jxfA18 THR 2 HG23 -0.21 0.04 0.09 -0.04 1.22 1.10 2jxfA18 ASN 3 H -0.39 0.24 0.17 -0.55 8.53 8.01 2jxfA18 ASN 3 HA -0.00 0.14 0.55 -0.75 4.76 4.69 2jxfA18 ASN 3 HB2 -0.13 0.07 0.12 -0.04 2.88 2.91 2jxfA18 ASN 3 HB3 -0.21 0.04 0.08 -0.04 2.79 2.66 2jxfA18 ASN 3 HD21 0.28 0.02 -0.05 -0.04 7.03 7.24 2jxfA18 ASN 3 HD22 0.07 0.04 0.00 -0.04 7.74 7.82 2jxfA18 TRP 4 H -0.05 0.04 -0.29 -0.55 7.97 7.12 2jxfA18 TRP 4 HA -0.02 0.12 0.44 -0.75 4.62 4.40 2jxfA18 TRP 4 HB2 -0.02 -0.10 0.12 -0.04 3.23 3.18 2jxfA18 TRP 4 HB3 -0.03 0.10 0.01 -0.04 3.23 3.27 2jxfA18 TRP 4 HD1 -0.03 0.06 0.02 -0.04 7.22 7.23 2jxfA18 TRP 4 HE1 -0.03 0.06 0.01 -0.04 10.20 10.20 2jxfA18 TRP 4 HE3 -0.03 -0.04 -0.40 -0.04 7.59 7.08 2jxfA18 TRP 4 HZ2 -0.03 0.05 -0.00 -0.04 7.44 7.42 2jxfA18 TRP 4 HZ3 -0.03 0.04 -0.06 -0.04 7.13 7.03 2jxfA18 TRP 4 HH2 -0.03 0.05 -0.01 -0.04 7.19 7.15 2jxfA18 GLN 5 H 0.19 0.12 -0.17 -0.55 8.47 8.06 2jxfA18 GLN 5 HA 0.11 0.08 0.36 -0.75 4.36 4.16 2jxfA18 GLN 5 HB2 0.07 0.12 0.09 -0.04 2.15 2.38 2jxfA18 GLN 5 HB3 0.06 0.06 0.00 -0.04 2.02 2.10 2jxfA18 GLN 5 HG2 0.11 -0.13 0.04 -0.04 2.40 2.38 2jxfA18 GLN 5 HG3 0.05 0.08 0.01 -0.04 2.39 2.48 2jxfA18 GLN 5 HE21 0.03 0.05 0.00 -0.04 6.97 7.01 2jxfA18 GLN 5 HE22 0.03 0.02 0.00 -0.04 7.69 7.70 2jxfA18 LYS 6 H 0.11 0.12 -0.35 -0.55 8.42 7.75 2jxfA18 LYS 6 HA 0.10 0.07 0.43 -0.75 4.32 4.16 2jxfA18 LYS 6 HB2 0.05 0.03 0.12 -0.04 1.87 2.03 2jxfA18 LYS 6 HB3 0.09 0.09 0.15 -0.04 1.79 2.07 2jxfA18 LYS 6 HG2 0.03 0.01 0.00 -0.04 1.46 1.47 2jxfA18 LYS 6 HG3 0.09 -0.03 0.00 -0.04 1.46 1.48 2jxfA18 LYS 6 HD2 0.04 0.00 0.02 -0.04 1.69 1.71 2jxfA18 LYS 6 HD3 0.03 0.02 0.01 -0.04 1.68 1.71 2jxfA18 LYS 6 HE2 0.07 0.02 0.02 -0.04 2.99 3.05 2jxfA18 LYS 6 HE3 0.09 -0.06 0.10 -0.04 2.99 3.08 2jxfA18 LEU 7 H 0.22 0.65 -0.10 -0.55 8.37 8.60 2jxfA18 LEU 7 HA 0.33 0.00 0.45 -0.75 4.35 4.38 2jxfA18 LEU 7 HB2 0.29 0.04 0.13 -0.04 1.64 2.06 2jxfA18 LEU 7 HB3 0.19 0.09 0.22 -0.04 1.64 2.10 2jxfA18 LEU 7 HG 0.41 -0.05 0.07 -0.04 1.64 2.03 2jxfA18 LEU 7 HD13 0.01 -0.00 -0.01 -0.04 0.93 0.89 2jxfA18 LEU 7 HD23 -0.18 0.00 -0.15 -0.04 0.89 0.53 2jxfA18 GLU 8 H 0.15 0.59 -0.15 -0.55 8.60 8.65 2jxfA18 GLU 8 HA 0.15 0.00 0.42 -0.75 4.29 4.10 2jxfA18 GLU 8 HB2 0.09 0.14 0.20 -0.04 2.09 2.48 2jxfA18 GLU 8 HB3 0.09 0.01 0.01 -0.04 1.99 2.06 2jxfA18 GLU 8 HG2 0.04 -0.01 0.04 -0.04 2.34 2.37 2jxfA18 GLU 8 HG3 -0.04 -0.03 0.04 -0.04 2.34 2.27 2jxfA18 VAL 9 H 0.16 0.36 -0.26 -0.55 8.24 7.95 2jxfA18 VAL 9 HA 0.10 0.02 0.44 -0.75 4.13 3.94 2jxfA18 VAL 9 HB 0.14 0.17 0.19 -0.04 2.12 2.59 2jxfA18 VAL 9 HG13 0.08 -0.01 -0.02 -0.04 0.97 0.98 2jxfA18 VAL 9 HG23 0.08 0.06 0.08 -0.04 0.95 1.12 2jxfA18 PHE 10 H 0.32 0.48 -0.12 -0.55 8.34 8.47 2jxfA18 PHE 10 HA 0.12 0.01 0.43 -0.75 4.62 4.42 2jxfA18 PHE 10 HB2 0.11 -0.00 0.11 -0.04 3.15 3.32 2jxfA18 PHE 10 HB3 0.15 0.07 0.30 -0.04 3.06 3.54 2jxfA18 PHE 10 HD2 0.15 0.01 0.03 -0.04 7.28 7.44 2jxfA18 PHE 10 HE2 0.10 -0.00 -0.02 -0.04 7.38 7.42 2jxfA18 PHE 10 HZ 0.01 0.01 -0.02 -0.04 7.32 7.28 2jxfA18 TRP 11 H 0.37 0.94 0.01 -0.55 7.97 8.74 2jxfA18 TRP 11 HA -0.36 -0.02 0.43 -0.75 4.62 3.92 2jxfA18 TRP 11 HB2 0.03 0.18 0.14 -0.04 3.23 3.54 2jxfA18 TRP 11 HB3 -0.01 0.04 0.07 -0.04 3.23 3.28 2jxfA18 TRP 11 HD1 -0.11 -0.00 0.02 -0.04 7.22 7.08 2jxfA18 TRP 11 HE1 -0.12 0.01 0.00 -0.04 10.20 10.05 2jxfA18 TRP 11 HE3 -0.01 0.03 -0.06 -0.04 7.59 7.50 2jxfA18 TRP 11 HZ2 -0.05 0.01 -0.01 -0.04 7.44 7.35 2jxfA18 TRP 11 HZ3 -0.01 0.01 -0.02 -0.04 7.13 7.07 2jxfA18 TRP 11 HH2 -0.04 0.01 -0.01 -0.04 7.19 7.11 2jxfA18 ALA 12 H 0.19 0.63 -0.13 -0.55 8.40 8.55 2jxfA18 ALA 12 HA 0.06 -0.01 0.42 -0.75 4.34 4.05 2jxfA18 ALA 12 HB3 0.05 0.05 0.13 -0.04 1.41 1.61 2jxfA18 LYS 13 H 0.03 0.46 -0.23 -0.55 8.42 8.13 2jxfA18 LYS 13 HA 0.12 0.00 0.41 -0.75 4.32 4.10 2jxfA18 LYS 13 HB2 0.02 0.21 0.24 -0.04 1.87 2.30 2jxfA18 LYS 13 HB3 0.06 -0.04 0.03 -0.04 1.79 1.80 2jxfA18 LYS 13 HG2 0.07 -0.05 0.05 -0.04 1.46 1.50 2jxfA18 LYS 13 HG3 0.07 0.16 0.11 -0.04 1.46 1.76 2jxfA18 LYS 13 HD2 0.12 -0.02 0.02 -0.04 1.69 1.77 2jxfA18 LYS 13 HD3 0.08 -0.03 0.00 -0.04 1.68 1.70 2jxfA18 LYS 13 HE2 0.10 0.01 -0.09 -0.04 2.99 2.96 2jxfA18 LYS 13 HE3 0.18 -0.03 -0.15 -0.04 2.99 2.95 2jxfA18 HIS 14 H -0.14 0.52 -0.12 -0.55 8.41 8.13 2jxfA18 HIS 14 HA -0.17 0.01 0.44 -0.75 4.63 4.16 2jxfA18 HIS 14 HB2 -0.62 0.01 0.13 -0.04 3.26 2.75 2jxfA18 HIS 14 HB3 -0.62 0.12 0.27 -0.04 3.20 2.93 2jxfA18 HIS 14 HD2 -0.73 0.01 -0.12 -0.04 6.97 6.10 2jxfA18 HIS 14 HE1 -0.06 -0.00 -0.01 -0.04 7.75 7.64 2jxfA18 MET 15 H -0.24 0.84 0.04 -0.55 8.47 8.56 2jxfA18 MET 15 HA -0.28 -0.00 0.46 -0.75 4.52 3.95 2jxfA18 MET 15 HB2 -0.43 0.21 0.17 -0.04 2.15 2.05 2jxfA18 MET 15 HB3 -0.05 0.02 0.06 -0.04 2.03 2.01 2jxfA18 MET 15 HG2 -0.28 -0.01 0.01 -0.04 2.63 2.32 2jxfA18 MET 15 HG3 -0.21 -0.04 0.07 -0.04 2.56 2.33 2jxfA18 MET 15 HE3 -0.38 -0.00 0.01 -0.04 2.10 1.68 2jxfA18 TRP 16 H 0.17 0.80 -0.07 -0.55 7.97 8.31 2jxfA18 TRP 16 HA -0.04 -0.02 0.42 -0.75 4.62 4.22 2jxfA18 TRP 16 HB2 -0.04 0.12 0.17 -0.04 3.23 3.44 2jxfA18 TRP 16 HB3 -0.05 0.09 0.14 -0.04 3.23 3.37 2jxfA18 TRP 16 HD1 -0.02 0.02 -0.04 -0.04 7.22 7.14 2jxfA18 TRP 16 HE1 -0.01 0.00 -0.02 -0.04 10.20 10.13 2jxfA18 TRP 16 HE3 -0.02 -0.00 0.02 -0.04 7.59 7.55 2jxfA18 TRP 16 HZ2 -0.01 0.01 -0.01 -0.04 7.44 7.39 2jxfA18 TRP 16 HZ3 -0.00 -0.00 -0.00 -0.04 7.13 7.08 2jxfA18 TRP 16 HH2 -0.01 0.01 -0.01 -0.04 7.19 7.14 2jxfA18 ASN 17 H -0.00 0.46 -0.40 -0.55 8.53 8.05 2jxfA18 ASN 17 HA -0.17 -0.01 0.44 -0.75 4.76 4.27 2jxfA18 ASN 17 HB2 -0.07 0.16 0.21 -0.04 2.88 3.14 2jxfA18 ASN 17 HB3 -0.20 0.19 0.21 -0.04 2.79 2.95 2jxfA18 ASN 17 HD21 -0.14 0.03 -0.16 -0.04 7.03 6.72 2jxfA18 ASN 17 HD22 -0.10 -0.03 -0.03 -0.04 7.74 7.54 2jxfA18 PHE 18 H -0.08 0.46 -0.14 -0.55 8.34 8.03 2jxfA18 PHE 18 HA -0.21 -0.00 0.42 -0.75 4.62 4.08 2jxfA18 PHE 18 HB2 -0.31 0.00 0.17 -0.04 3.15 2.97 2jxfA18 PHE 18 HB3 -0.22 0.28 0.27 -0.04 3.06 3.34 2jxfA18 PHE 18 HD2 -0.13 0.02 -0.01 -0.04 7.28 7.12 2jxfA18 PHE 18 HE2 -0.07 -0.01 -0.01 -0.04 7.38 7.26 2jxfA18 PHE 18 HZ -0.05 -0.00 -0.01 -0.04 7.32 7.22 2jxfA18 ILE 19 H -0.12 0.47 -0.24 -0.55 8.25 7.82 2jxfA18 ILE 19 HA -0.36 -0.01 0.46 -0.75 4.18 3.52 2jxfA18 ILE 19 HB -0.28 0.11 0.24 -0.04 1.89 1.92 2jxfA18 ILE 19 HG12 0.07 -0.02 0.02 -0.04 1.49 1.52 2jxfA18 ILE 19 HG13 -0.07 -0.04 0.05 -0.04 1.21 1.10 2jxfA18 ILE 19 HG23 -1.03 -0.02 -0.06 -0.04 0.93 -0.22 2jxfA18 ILE 19 HD13 0.22 -0.02 -0.03 -0.04 0.88 1.00 2jxfA18 SER 20 H -0.48 0.58 -0.13 -0.55 8.46 7.89 2jxfA18 SER 20 HA -0.39 -0.02 0.39 -0.75 4.49 3.72 2jxfA18 SER 20 HB2 -0.44 0.08 0.17 -0.04 3.95 3.72 2jxfA18 SER 20 HB3 -0.25 0.11 0.16 -0.04 3.93 3.92 2jxfA18 GLY 21 H -0.29 0.52 -0.20 -0.55 8.43 7.92 2jxfA18 GLY 21 HA2 -0.17 0.01 0.43 -0.51 4.01 3.77 2jxfA18 GLY 21 HA3 -0.23 0.06 0.33 -0.51 4.01 3.66 2jxfA18 ILE 22 H -0.37 0.43 -0.13 -0.55 8.25 7.63 2jxfA18 ILE 22 HA -0.18 0.02 0.47 -0.75 4.18 3.73 2jxfA18 ILE 22 HB -0.34 0.11 0.23 -0.04 1.89 1.85 2jxfA18 ILE 22 HG12 -0.33 -0.04 0.05 -0.04 1.49 1.12 2jxfA18 ILE 22 HG13 -0.66 0.08 0.11 -0.04 1.21 0.70 2jxfA18 ILE 22 HG23 -0.15 -0.02 -0.03 -0.04 0.93 0.69 2jxfA18 ILE 22 HD13 -0.66 -0.01 -0.03 -0.04 0.88 0.14 2jxfA18 GLN 23 H -0.24 0.87 0.02 -0.55 8.47 8.58 2jxfA18 GLN 23 HA -0.12 -0.02 0.38 -0.75 4.36 3.85 2jxfA18 GLN 23 HB2 -0.26 0.05 0.09 -0.04 2.15 1.99 2jxfA18 GLN 23 HB3 -0.21 0.05 0.09 -0.04 2.02 1.91 2jxfA18 GLN 23 HG2 -0.11 0.00 -0.06 -0.04 2.40 2.19 2jxfA18 GLN 23 HG3 -0.10 -0.04 0.07 -0.04 2.39 2.28 2jxfA18 GLN 23 HE21 -0.10 0.01 -0.03 -0.04 6.97 6.80 2jxfA18 GLN 23 HE22 -0.02 -0.03 -0.02 -0.04 7.69 7.58 2jxfA18 TYR 24 H -0.02 0.49 -0.40 -0.55 8.29 7.81 2jxfA18 TYR 24 HA -0.10 -0.00 0.40 -0.75 4.56 4.11 2jxfA18 TYR 24 HB2 -0.13 0.05 0.14 -0.04 3.06 3.08 2jxfA18 TYR 24 HB3 -0.13 0.16 0.27 -0.04 2.98 3.23 2jxfA18 TYR 24 HD2 -0.08 0.01 -0.03 -0.04 7.15 7.01 2jxfA18 TYR 24 HE2 -0.05 -0.02 -0.03 -0.04 6.85 6.72 2jxfA18 LEU 25 H 0.09 0.47 -0.01 -0.55 8.37 8.36 2jxfA18 LEU 25 HA -0.13 0.06 0.40 -0.75 4.35 3.93 2jxfA18 LEU 25 HB2 -0.02 0.11 0.23 -0.04 1.64 1.91 2jxfA18 LEU 25 HB3 -0.04 -0.02 -0.01 -0.04 1.64 1.54 2jxfA18 LEU 25 HG 0.09 -0.01 0.05 -0.04 1.64 1.73 2jxfA18 LEU 25 HD13 0.09 -0.01 0.06 -0.04 0.93 1.03 2jxfA18 LEU 25 HD23 -0.00 -0.01 0.02 -0.04 0.89 0.85 2jxfA18 ALA 26 H -0.08 0.64 -0.09 -0.55 8.40 8.32 2jxfA18 ALA 26 HA -0.07 -0.02 0.34 -0.75 4.34 3.84 2jxfA18 ALA 26 HB3 -0.07 -0.02 0.07 -0.04 1.41 1.35 2jxfA18 GLY 27 H -0.12 0.51 -0.40 -0.55 8.43 7.87 2jxfA18 GLY 27 HA2 -0.08 -0.02 0.57 -0.51 4.01 3.96 2jxfA18 GLY 27 HA3 -0.11 0.05 0.34 -0.51 4.01 3.78 2jxfA18 LEU 28 H -0.20 0.41 -0.33 -0.55 8.37 7.70 2jxfA18 LEU 28 HA -0.15 0.05 0.70 -0.75 4.35 4.20 2jxfA18 LEU 28 HB2 -0.42 0.20 0.19 -0.04 1.64 1.56 2jxfA18 LEU 28 HB3 -0.24 -0.07 0.22 -0.04 1.64 1.51 2jxfA18 LEU 28 HG -0.24 -0.04 0.02 -0.04 1.64 1.33 2jxfA18 LEU 28 HD13 -0.33 0.08 -0.19 -0.04 0.93 0.44 2jxfA18 LEU 28 HD23 -0.89 -0.03 -0.03 -0.04 0.89 -0.10 2jxfA18 SER 29 H -0.09 0.16 -0.51 -0.55 8.46 7.47 2jxfA18 SER 29 HA -0.06 0.14 0.72 -0.75 4.49 4.54 2jxfA18 SER 29 HB2 -0.06 0.19 0.03 -0.04 3.95 4.07 2jxfA18 SER 29 HB3 -0.05 -0.12 0.10 -0.04 3.93 3.82 2jxfA18 THR 30 H -0.05 0.08 -0.00 -0.55 8.28 7.76 2jxfA18 THR 30 HA -0.03 0.22 0.59 -0.75 4.39 4.42 2jxfA18 THR 30 HB -0.03 -0.01 0.05 -0.04 4.32 4.30 2jxfA18 THR 30 HG23 -0.03 0.00 -0.18 -0.04 1.22 0.98