============================================================================= 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 -18.475 -2.421 -3.003 -99.200 -91.000 TRP6 4 1.020 -17.120 -4.107 -4.034 -99.200 -91.000 PHE 10 1.000 -6.548 -3.407 0.607 -99.200 -91.000 TRP 11 1.040 -6.833 -0.647 -5.399 -99.200 -91.000 TRP6 11 1.020 -4.671 -1.632 -5.731 -99.200 -91.000 HIS 14 0.900 -2.054 -3.891 -2.069 -99.200 -91.000 TRP 16 1.040 2.521 6.539 0.229 -99.200 -91.000 TRP6 16 1.020 3.529 7.415 -1.764 -99.200 -91.000 PHE 18 1.000 5.086 -1.755 -6.172 -99.200 -91.000 TYR 24 0.840 12.853 -2.440 4.438 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jxfA5 GLN 1 HA -0.09 -0.13 0.21 -0.75 4.36 3.59 2jxfA5 GLN 1 HB2 0.06 0.00 0.07 -0.04 2.15 2.24 2jxfA5 GLN 1 HB3 -0.03 0.03 -0.06 -0.04 2.02 1.91 2jxfA5 GLN 1 HG2 -0.14 -0.01 -0.00 -0.04 2.40 2.21 2jxfA5 GLN 1 HG3 -0.05 -0.01 0.04 -0.04 2.39 2.32 2jxfA5 GLN 1 HE21 0.02 -0.01 0.02 -0.04 6.97 6.97 2jxfA5 GLN 1 HE22 0.03 0.01 0.01 -0.04 7.69 7.70 2jxfA5 THR 2 H -0.22 0.06 -0.01 -0.55 8.28 7.56 2jxfA5 THR 2 HA -0.11 0.21 0.82 -0.75 4.39 4.55 2jxfA5 THR 2 HB -0.11 -0.06 0.21 -0.04 4.32 4.32 2jxfA5 THR 2 HG23 0.01 -0.02 0.11 -0.04 1.22 1.29 2jxfA5 ASN 3 H -0.18 0.18 0.16 -0.55 8.53 8.14 2jxfA5 ASN 3 HA -0.17 -0.02 0.34 -0.75 4.76 4.16 2jxfA5 ASN 3 HB2 -0.53 0.20 -0.33 -0.04 2.88 2.17 2jxfA5 ASN 3 HB3 -0.36 0.02 0.15 -0.04 2.79 2.56 2jxfA5 ASN 3 HD21 -0.20 -0.01 0.04 -0.04 7.03 6.82 2jxfA5 ASN 3 HD22 -0.15 0.05 0.02 -0.04 7.74 7.61 2jxfA5 TRP 4 H -0.21 0.07 -0.70 -0.55 7.97 6.59 2jxfA5 TRP 4 HA 0.03 0.17 0.51 -0.75 4.62 4.57 2jxfA5 TRP 4 HB2 0.02 -0.12 0.12 -0.04 3.23 3.20 2jxfA5 TRP 4 HB3 0.03 0.06 0.02 -0.04 3.23 3.30 2jxfA5 TRP 4 HD1 0.01 -0.05 0.06 -0.04 7.22 7.19 2jxfA5 TRP 4 HE1 0.00 0.13 -0.01 -0.04 10.20 10.29 2jxfA5 TRP 4 HE3 0.03 -0.07 0.00 -0.04 7.59 7.50 2jxfA5 TRP 4 HZ2 -0.00 0.02 -0.03 -0.04 7.44 7.39 2jxfA5 TRP 4 HZ3 0.00 -0.02 -0.02 -0.04 7.13 7.06 2jxfA5 TRP 4 HH2 -0.00 -0.00 -0.02 -0.04 7.19 7.12 2jxfA5 GLN 5 H 0.23 0.10 0.01 -0.55 8.47 8.26 2jxfA5 GLN 5 HA 0.14 0.12 0.35 -0.75 4.36 4.22 2jxfA5 GLN 5 HB2 0.07 0.09 0.01 -0.04 2.15 2.28 2jxfA5 GLN 5 HB3 0.11 0.08 0.12 -0.04 2.02 2.28 2jxfA5 GLN 5 HG2 0.05 -0.34 0.04 -0.04 2.40 2.11 2jxfA5 GLN 5 HG3 0.04 0.11 0.00 -0.04 2.39 2.50 2jxfA5 GLN 5 HE21 0.03 0.04 0.03 -0.04 6.97 7.02 2jxfA5 GLN 5 HE22 0.04 0.08 0.04 -0.04 7.69 7.81 2jxfA5 LYS 6 H 0.05 -0.03 -0.43 -0.55 8.42 7.46 2jxfA5 LYS 6 HA 0.08 0.08 0.41 -0.75 4.32 4.13 2jxfA5 LYS 6 HB2 -0.03 -0.15 0.06 -0.04 1.87 1.71 2jxfA5 LYS 6 HB3 -0.03 0.11 -0.05 -0.04 1.79 1.78 2jxfA5 LYS 6 HG2 -0.02 0.05 0.02 -0.04 1.46 1.47 2jxfA5 LYS 6 HG3 0.03 0.03 0.05 -0.04 1.46 1.52 2jxfA5 LYS 6 HD2 0.02 -0.03 -0.07 -0.04 1.69 1.57 2jxfA5 LYS 6 HD3 -0.01 -0.07 0.02 -0.04 1.68 1.57 2jxfA5 LYS 6 HE2 -0.00 0.01 0.00 -0.04 2.99 2.96 2jxfA5 LYS 6 HE3 -0.01 0.04 0.01 -0.04 2.99 2.98 2jxfA5 LEU 7 H 0.09 0.38 -0.30 -0.55 8.37 7.99 2jxfA5 LEU 7 HA 0.23 -0.00 0.44 -0.75 4.35 4.26 2jxfA5 LEU 7 HB2 0.05 0.16 0.24 -0.04 1.64 2.05 2jxfA5 LEU 7 HB3 0.28 0.08 0.27 -0.04 1.64 2.24 2jxfA5 LEU 7 HG 0.20 -0.08 0.09 -0.04 1.64 1.82 2jxfA5 LEU 7 HD13 0.09 0.00 0.02 -0.04 0.93 1.00 2jxfA5 LEU 7 HD23 0.28 0.00 -0.14 -0.04 0.89 1.00 2jxfA5 GLU 8 H 0.22 0.53 -0.20 -0.55 8.60 8.61 2jxfA5 GLU 8 HA 0.33 0.04 0.45 -0.75 4.29 4.36 2jxfA5 GLU 8 HB2 0.17 0.13 0.17 -0.04 2.09 2.52 2jxfA5 GLU 8 HB3 0.13 0.00 0.00 -0.04 1.99 2.08 2jxfA5 GLU 8 HG2 0.23 -0.01 0.01 -0.04 2.34 2.53 2jxfA5 GLU 8 HG3 0.15 -0.01 -0.01 -0.04 2.34 2.42 2jxfA5 VAL 9 H 0.17 0.38 -0.09 -0.55 8.24 8.15 2jxfA5 VAL 9 HA 0.11 0.03 0.44 -0.75 4.13 3.96 2jxfA5 VAL 9 HB 0.13 0.09 0.19 -0.04 2.12 2.50 2jxfA5 VAL 9 HG13 0.09 -0.01 -0.03 -0.04 0.97 0.98 2jxfA5 VAL 9 HG23 0.08 0.06 0.07 -0.04 0.95 1.12 2jxfA5 PHE 10 H 0.30 0.59 -0.18 -0.55 8.34 8.50 2jxfA5 PHE 10 HA 0.10 -0.01 0.41 -0.75 4.62 4.38 2jxfA5 PHE 10 HB2 0.03 -0.03 0.09 -0.04 3.15 3.20 2jxfA5 PHE 10 HB3 0.04 0.06 0.28 -0.04 3.06 3.40 2jxfA5 PHE 10 HD2 -0.06 0.03 0.06 -0.04 7.28 7.27 2jxfA5 PHE 10 HE2 -0.19 0.00 -0.02 -0.04 7.38 7.14 2jxfA5 PHE 10 HZ 0.01 0.01 -0.02 -0.04 7.32 7.27 2jxfA5 TRP 11 H 0.30 0.69 -0.15 -0.55 7.97 8.27 2jxfA5 TRP 11 HA -0.41 -0.02 0.41 -0.75 4.62 3.85 2jxfA5 TRP 11 HB2 0.04 0.25 0.31 -0.04 3.23 3.78 2jxfA5 TRP 11 HB3 -0.02 0.01 0.08 -0.04 3.23 3.25 2jxfA5 TRP 11 HD1 0.04 -0.01 -0.01 -0.04 7.22 7.19 2jxfA5 TRP 11 HE1 -0.01 -0.00 -0.00 -0.04 10.20 10.14 2jxfA5 TRP 11 HE3 -0.22 -0.13 0.21 -0.04 7.59 7.41 2jxfA5 TRP 11 HZ2 -0.09 0.01 -0.00 -0.04 7.44 7.31 2jxfA5 TRP 11 HZ3 -0.23 -0.01 -0.06 -0.04 7.13 6.79 2jxfA5 TRP 11 HH2 -0.20 0.02 -0.01 -0.04 7.19 6.96 2jxfA5 ALA 12 H 0.22 0.54 -0.14 -0.55 8.40 8.48 2jxfA5 ALA 12 HA 0.07 0.01 0.43 -0.75 4.34 4.09 2jxfA5 ALA 12 HB3 0.03 0.03 0.11 -0.04 1.41 1.55 2jxfA5 LYS 13 H 0.13 0.46 -0.21 -0.55 8.42 8.24 2jxfA5 LYS 13 HA 0.21 0.01 0.47 -0.75 4.32 4.26 2jxfA5 LYS 13 HB2 0.13 0.11 0.17 -0.04 1.87 2.23 2jxfA5 LYS 13 HB3 0.11 0.07 0.16 -0.04 1.79 2.09 2jxfA5 LYS 13 HG2 0.12 -0.02 -0.03 -0.04 1.46 1.49 2jxfA5 LYS 13 HG3 0.15 -0.02 0.06 -0.04 1.46 1.60 2jxfA5 LYS 13 HD2 0.10 -0.01 0.00 -0.04 1.69 1.74 2jxfA5 LYS 13 HD3 0.12 0.02 0.00 -0.04 1.68 1.79 2jxfA5 LYS 13 HE2 0.13 -0.02 -0.01 -0.04 2.99 3.05 2jxfA5 LYS 13 HE3 0.13 0.01 -0.02 -0.04 2.99 3.07 2jxfA5 HIS 14 H 0.05 0.81 0.03 -0.55 8.41 8.75 2jxfA5 HIS 14 HA 0.01 -0.01 0.40 -0.75 4.63 4.27 2jxfA5 HIS 14 HB2 -0.83 0.03 0.11 -0.04 3.26 2.53 2jxfA5 HIS 14 HB3 -0.04 0.09 0.23 -0.04 3.20 3.44 2jxfA5 HIS 14 HD2 0.31 -0.00 -0.36 -0.04 6.97 6.87 2jxfA5 HIS 14 HE1 -0.03 -0.01 -0.01 -0.04 7.75 7.66 2jxfA5 MET 15 H 0.41 0.79 -0.09 -0.55 8.47 9.04 2jxfA5 MET 15 HA 0.34 0.00 0.45 -0.75 4.52 4.55 2jxfA5 MET 15 HB2 0.05 0.13 0.15 -0.04 2.15 2.44 2jxfA5 MET 15 HB3 0.16 0.05 0.16 -0.04 2.03 2.36 2jxfA5 MET 15 HG2 0.00 -0.01 -0.01 -0.04 2.63 2.57 2jxfA5 MET 15 HG3 0.10 -0.05 0.06 -0.04 2.56 2.62 2jxfA5 MET 15 HE3 -0.12 -0.01 0.01 -0.04 2.10 1.95 2jxfA5 TRP 16 H 0.40 0.69 -0.05 -0.55 7.97 8.47 2jxfA5 TRP 16 HA 0.08 -0.01 0.47 -0.75 4.62 4.40 2jxfA5 TRP 16 HB2 0.05 0.19 0.22 -0.04 3.23 3.65 2jxfA5 TRP 16 HB3 0.05 0.04 0.13 -0.04 3.23 3.40 2jxfA5 TRP 16 HD1 0.03 0.01 -0.01 -0.04 7.22 7.20 2jxfA5 TRP 16 HE1 0.02 0.00 -0.00 -0.04 10.20 10.18 2jxfA5 TRP 16 HE3 0.05 0.01 0.00 -0.04 7.59 7.60 2jxfA5 TRP 16 HZ2 0.01 0.01 -0.00 -0.04 7.44 7.42 2jxfA5 TRP 16 HZ3 0.03 0.01 0.01 -0.04 7.13 7.13 2jxfA5 TRP 16 HH2 0.01 0.01 0.00 -0.04 7.19 7.17 2jxfA5 ASN 17 H 0.22 0.69 -0.26 -0.55 8.53 8.63 2jxfA5 ASN 17 HA -0.04 -0.03 0.43 -0.75 4.76 4.36 2jxfA5 ASN 17 HB2 0.04 0.07 0.11 -0.04 2.88 3.06 2jxfA5 ASN 17 HB3 0.01 0.22 0.22 -0.04 2.79 3.20 2jxfA5 ASN 17 HD21 -0.02 -0.00 0.03 -0.04 7.03 6.99 2jxfA5 ASN 17 HD22 -0.05 -0.01 -0.00 -0.04 7.74 7.63 2jxfA5 PHE 18 H 0.25 0.50 -0.24 -0.55 8.34 8.30 2jxfA5 PHE 18 HA -0.01 -0.01 0.41 -0.75 4.62 4.26 2jxfA5 PHE 18 HB2 0.13 0.03 0.18 -0.04 3.15 3.45 2jxfA5 PHE 18 HB3 0.10 0.29 0.25 -0.04 3.06 3.66 2jxfA5 PHE 18 HD2 0.05 0.02 -0.02 -0.04 7.28 7.29 2jxfA5 PHE 18 HE2 0.04 -0.01 -0.01 -0.04 7.38 7.36 2jxfA5 PHE 18 HZ 0.03 -0.00 -0.00 -0.04 7.32 7.30 2jxfA5 ILE 19 H 0.07 0.40 -0.23 -0.55 8.25 7.94 2jxfA5 ILE 19 HA -0.24 0.00 0.47 -0.75 4.18 3.66 2jxfA5 ILE 19 HB -0.36 0.14 0.27 -0.04 1.89 1.91 2jxfA5 ILE 19 HG12 0.04 -0.02 0.04 -0.04 1.49 1.51 2jxfA5 ILE 19 HG13 0.03 -0.03 0.05 -0.04 1.21 1.22 2jxfA5 ILE 19 HG23 -1.06 -0.02 -0.05 -0.04 0.93 -0.24 2jxfA5 ILE 19 HD13 0.41 -0.01 -0.01 -0.04 0.88 1.23 2jxfA5 SER 20 H -0.34 0.67 -0.02 -0.55 8.46 8.22 2jxfA5 SER 20 HA -0.28 -0.02 0.40 -0.75 4.49 3.84 2jxfA5 SER 20 HB2 -0.17 0.11 0.25 -0.04 3.95 4.10 2jxfA5 SER 20 HB3 -0.15 -0.04 0.02 -0.04 3.93 3.72 2jxfA5 GLY 21 H -0.16 0.69 -0.18 -0.55 8.43 8.23 2jxfA5 GLY 21 HA2 -0.01 0.00 0.42 -0.51 4.01 3.91 2jxfA5 GLY 21 HA3 -0.10 0.07 0.32 -0.51 4.01 3.78 2jxfA5 ILE 22 H -0.29 0.50 -0.11 -0.55 8.25 7.80 2jxfA5 ILE 22 HA -0.16 0.01 0.42 -0.75 4.18 3.69 2jxfA5 ILE 22 HB -0.28 0.13 0.26 -0.04 1.89 1.96 2jxfA5 ILE 22 HG12 -0.70 0.16 0.15 -0.04 1.49 1.06 2jxfA5 ILE 22 HG13 -0.58 -0.04 0.04 -0.04 1.21 0.59 2jxfA5 ILE 22 HG23 -0.13 -0.02 -0.06 -0.04 0.93 0.68 2jxfA5 ILE 22 HD13 -0.23 -0.02 0.03 -0.04 0.88 0.62 2jxfA5 GLN 23 H -0.17 0.70 -0.05 -0.55 8.47 8.40 2jxfA5 GLN 23 HA -0.10 -0.02 0.39 -0.75 4.36 3.88 2jxfA5 GLN 23 HB2 -0.20 0.26 0.18 -0.04 2.15 2.35 2jxfA5 GLN 23 HB3 -0.10 0.03 0.04 -0.04 2.02 1.95 2jxfA5 GLN 23 HG2 -0.10 -0.02 -0.00 -0.04 2.40 2.24 2jxfA5 GLN 23 HG3 -0.08 -0.04 0.08 -0.04 2.39 2.31 2jxfA5 GLN 23 HE21 -0.33 -0.00 -0.08 -0.04 6.97 6.51 2jxfA5 GLN 23 HE22 -0.30 -0.04 -0.04 -0.04 7.69 7.27 2jxfA5 TYR 24 H 0.02 0.63 -0.25 -0.55 8.29 8.14 2jxfA5 TYR 24 HA -0.07 -0.03 0.42 -0.75 4.56 4.12 2jxfA5 TYR 24 HB2 -0.08 -0.04 0.11 -0.04 3.06 3.01 2jxfA5 TYR 24 HB3 -0.10 0.16 0.26 -0.04 2.98 3.26 2jxfA5 TYR 24 HD2 -0.06 0.02 0.02 -0.04 7.15 7.09 2jxfA5 TYR 24 HE2 -0.03 -0.03 -0.01 -0.04 6.85 6.74 2jxfA5 LEU 25 H -0.07 0.55 -0.15 -0.55 8.37 8.15 2jxfA5 LEU 25 HA -0.41 0.08 0.30 -0.75 4.35 3.56 2jxfA5 LEU 25 HB2 -0.09 0.16 0.22 -0.04 1.64 1.88 2jxfA5 LEU 25 HB3 -0.11 -0.04 -0.04 -0.04 1.64 1.41 2jxfA5 LEU 25 HG -0.13 -0.00 0.06 -0.04 1.64 1.53 2jxfA5 LEU 25 HD13 0.07 -0.01 0.01 -0.04 0.93 0.96 2jxfA5 LEU 25 HD23 -0.05 -0.02 0.00 -0.04 0.89 0.78 2jxfA5 ALA 26 H -0.13 0.43 -0.27 -0.55 8.40 7.88 2jxfA5 ALA 26 HA -0.09 -0.00 0.38 -0.75 4.34 3.87 2jxfA5 ALA 26 HB3 -0.07 0.02 0.09 -0.04 1.41 1.41 2jxfA5 GLY 27 H -0.13 0.39 -0.18 -0.55 8.43 7.97 2jxfA5 GLY 27 HA2 -0.07 0.02 0.50 -0.51 4.01 3.95 2jxfA5 GLY 27 HA3 -0.08 -0.02 0.30 -0.51 4.01 3.70 2jxfA5 LEU 28 H -0.33 0.62 -0.19 -0.55 8.37 7.92 2jxfA5 LEU 28 HA -0.15 0.13 0.77 -0.75 4.35 4.34 2jxfA5 LEU 28 HB2 -0.79 0.17 0.12 -0.04 1.64 1.10 2jxfA5 LEU 28 HB3 -0.39 -0.11 0.19 -0.04 1.64 1.29 2jxfA5 LEU 28 HG -0.08 0.08 -0.01 -0.04 1.64 1.58 2jxfA5 LEU 28 HD13 0.03 -0.03 -0.12 -0.04 0.93 0.77 2jxfA5 LEU 28 HD23 0.07 -0.03 0.00 -0.04 0.89 0.89 2jxfA5 SER 29 H -0.13 0.23 -0.34 -0.55 8.46 7.67 2jxfA5 SER 29 HA -0.13 0.02 0.60 -0.75 4.49 4.23 2jxfA5 SER 29 HB2 -0.06 -0.09 0.16 -0.04 3.95 3.92 2jxfA5 SER 29 HB3 -0.09 0.01 0.10 -0.04 3.93 3.91 2jxfA5 THR 30 H -0.10 0.37 0.14 -0.55 8.28 8.15 2jxfA5 THR 30 HA -0.04 0.18 0.56 -0.75 4.39 4.33 2jxfA5 THR 30 HB -0.04 0.03 0.07 -0.04 4.32 4.35 2jxfA5 THR 30 HG23 -0.02 -0.01 0.02 -0.04 1.22 1.18