============================================================================= 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 15.295 5.435 0.353 -99.200 -91.000 TRP6 4 1.020 13.784 6.098 2.091 -99.200 -91.000 PHE 10 1.000 7.856 -3.665 3.481 -99.200 -91.000 TRP 11 1.040 6.656 2.740 4.903 -99.200 -91.000 TRP6 11 1.020 4.673 2.003 6.033 -99.200 -91.000 HIS 14 0.900 1.443 -2.892 5.788 -99.200 -91.000 TRP 16 1.040 -2.804 2.063 -3.709 -99.200 -91.000 TRP6 16 1.020 -3.394 4.315 -3.146 -99.200 -91.000 PHE 18 1.000 -4.722 1.860 7.214 -99.200 -91.000 TYR 24 0.840 -14.023 -5.029 -0.004 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jxfA17 GLN 1 HA 0.02 -0.14 0.22 -0.75 4.36 3.71 2jxfA17 GLN 1 HB2 0.01 0.03 0.05 -0.04 2.15 2.20 2jxfA17 GLN 1 HB3 0.01 0.03 0.07 -0.04 2.02 2.09 2jxfA17 GLN 1 HG2 0.01 0.05 -0.06 -0.04 2.40 2.35 2jxfA17 GLN 1 HG3 0.02 -0.08 -0.23 -0.04 2.39 2.05 2jxfA17 GLN 1 HE21 0.00 0.04 -0.00 -0.04 6.97 6.97 2jxfA17 GLN 1 HE22 -0.00 0.02 0.01 -0.04 7.69 7.67 2jxfA17 THR 2 H 0.04 -0.02 0.12 -0.55 8.28 7.87 2jxfA17 THR 2 HA 0.07 0.31 0.90 -0.75 4.39 4.92 2jxfA17 THR 2 HB 0.09 -0.18 0.11 -0.04 4.32 4.30 2jxfA17 THR 2 HG23 0.19 0.00 0.04 -0.04 1.22 1.40 2jxfA17 ASN 3 H 0.05 0.06 0.12 -0.55 8.53 8.22 2jxfA17 ASN 3 HA 0.02 0.05 0.41 -0.75 4.76 4.49 2jxfA17 ASN 3 HB2 0.04 0.05 -0.30 -0.04 2.88 2.63 2jxfA17 ASN 3 HB3 0.09 0.14 0.30 -0.04 2.79 3.28 2jxfA17 ASN 3 HD21 -0.01 0.01 -0.02 -0.04 7.03 6.97 2jxfA17 ASN 3 HD22 -0.04 0.03 -0.00 -0.04 7.74 7.69 2jxfA17 TRP 4 H 0.27 0.69 -0.29 -0.55 7.97 8.09 2jxfA17 TRP 4 HA 0.04 0.09 0.42 -0.75 4.62 4.41 2jxfA17 TRP 4 HB2 0.02 0.10 0.12 -0.04 3.23 3.44 2jxfA17 TRP 4 HB3 0.02 0.01 0.10 -0.04 3.23 3.32 2jxfA17 TRP 4 HD1 0.02 -0.02 -0.09 -0.04 7.22 7.09 2jxfA17 TRP 4 HE1 0.03 0.03 -0.06 -0.04 10.20 10.16 2jxfA17 TRP 4 HE3 0.06 -0.00 0.03 -0.04 7.59 7.64 2jxfA17 TRP 4 HZ2 0.04 0.03 -0.02 -0.04 7.44 7.45 2jxfA17 TRP 4 HZ3 0.11 0.03 -0.01 -0.04 7.13 7.22 2jxfA17 TRP 4 HH2 0.07 0.03 -0.01 -0.04 7.19 7.24 2jxfA17 GLN 5 H 0.17 0.10 -0.25 -0.55 8.47 7.94 2jxfA17 GLN 5 HA -0.19 0.11 0.35 -0.75 4.36 3.88 2jxfA17 GLN 5 HB2 0.07 -0.12 0.06 -0.04 2.15 2.11 2jxfA17 GLN 5 HB3 0.01 0.08 -0.06 -0.04 2.02 2.01 2jxfA17 GLN 5 HG2 0.08 0.02 0.03 -0.04 2.40 2.49 2jxfA17 GLN 5 HG3 0.12 0.04 0.02 -0.04 2.39 2.53 2jxfA17 GLN 5 HE21 -0.02 -0.04 0.05 -0.04 6.97 6.92 2jxfA17 GLN 5 HE22 0.00 0.05 0.00 -0.04 7.69 7.70 2jxfA17 LYS 6 H -0.01 0.02 -0.54 -0.55 8.42 7.34 2jxfA17 LYS 6 HA -0.01 0.11 0.54 -0.75 4.32 4.20 2jxfA17 LYS 6 HB2 -0.02 0.15 0.18 -0.04 1.87 2.13 2jxfA17 LYS 6 HB3 -0.02 0.04 0.05 -0.04 1.79 1.82 2jxfA17 LYS 6 HG2 -0.00 -0.11 -0.04 -0.04 1.46 1.27 2jxfA17 LYS 6 HG3 -0.00 -0.06 0.08 -0.04 1.46 1.43 2jxfA17 LYS 6 HD2 -0.01 0.05 0.02 -0.04 1.69 1.71 2jxfA17 LYS 6 HD3 -0.00 0.03 0.03 -0.04 1.68 1.69 2jxfA17 LYS 6 HE2 0.00 -0.05 0.02 -0.04 2.99 2.92 2jxfA17 LYS 6 HE3 0.00 0.06 0.00 -0.04 2.99 3.02 2jxfA17 LEU 7 H -0.05 0.66 0.07 -0.55 8.37 8.49 2jxfA17 LEU 7 HA 0.09 0.02 0.42 -0.75 4.35 4.13 2jxfA17 LEU 7 HB2 0.01 0.04 0.10 -0.04 1.64 1.75 2jxfA17 LEU 7 HB3 -0.10 0.08 0.20 -0.04 1.64 1.77 2jxfA17 LEU 7 HG 0.11 -0.05 0.09 -0.04 1.64 1.74 2jxfA17 LEU 7 HD13 0.03 0.00 -0.00 -0.04 0.93 0.93 2jxfA17 LEU 7 HD23 0.11 0.01 -0.10 -0.04 0.89 0.86 2jxfA17 GLU 8 H -0.34 0.55 -0.21 -0.55 8.60 8.05 2jxfA17 GLU 8 HA -0.13 0.04 0.46 -0.75 4.29 3.90 2jxfA17 GLU 8 HB2 -0.35 0.08 0.13 -0.04 2.09 1.91 2jxfA17 GLU 8 HB3 -0.28 -0.00 0.03 -0.04 1.99 1.70 2jxfA17 GLU 8 HG2 -1.24 -0.05 0.00 -0.04 2.34 1.01 2jxfA17 GLU 8 HG3 -1.60 0.16 -0.02 -0.04 2.34 0.84 2jxfA17 VAL 9 H -0.07 0.30 -0.18 -0.55 8.24 7.74 2jxfA17 VAL 9 HA -0.01 0.03 0.40 -0.75 4.13 3.80 2jxfA17 VAL 9 HB 0.02 0.11 0.22 -0.04 2.12 2.42 2jxfA17 VAL 9 HG13 0.02 -0.01 -0.05 -0.04 0.97 0.90 2jxfA17 VAL 9 HG23 -0.04 0.06 0.10 -0.04 0.95 1.04 2jxfA17 PHE 10 H 0.17 0.56 -0.19 -0.55 8.34 8.32 2jxfA17 PHE 10 HA 0.03 0.01 0.40 -0.75 4.62 4.31 2jxfA17 PHE 10 HB2 -0.03 -0.01 0.08 -0.04 3.15 3.15 2jxfA17 PHE 10 HB3 -0.05 0.03 0.27 -0.04 3.06 3.26 2jxfA17 PHE 10 HD2 -0.12 0.03 0.04 -0.04 7.28 7.18 2jxfA17 PHE 10 HE2 -0.26 0.00 -0.02 -0.04 7.38 7.06 2jxfA17 PHE 10 HZ -0.24 0.01 -0.02 -0.04 7.32 7.03 2jxfA17 TRP 11 H 0.23 0.78 -0.05 -0.55 7.97 8.38 2jxfA17 TRP 11 HA -0.37 -0.01 0.43 -0.75 4.62 3.91 2jxfA17 TRP 11 HB2 -0.07 0.29 0.27 -0.04 3.23 3.68 2jxfA17 TRP 11 HB3 -0.10 0.01 0.11 -0.04 3.23 3.21 2jxfA17 TRP 11 HD1 -0.02 -0.01 -0.01 -0.04 7.22 7.14 2jxfA17 TRP 11 HE1 0.03 -0.00 -0.00 -0.04 10.20 10.19 2jxfA17 TRP 11 HE3 -0.12 -0.12 0.22 -0.04 7.59 7.53 2jxfA17 TRP 11 HZ2 -0.04 0.01 -0.00 -0.04 7.44 7.37 2jxfA17 TRP 11 HZ3 0.03 -0.01 -0.05 -0.04 7.13 7.05 2jxfA17 TRP 11 HH2 -0.10 0.02 -0.01 -0.04 7.19 7.06 2jxfA17 ALA 12 H 0.13 0.75 -0.04 -0.55 8.40 8.69 2jxfA17 ALA 12 HA 0.02 -0.04 0.40 -0.75 4.34 3.97 2jxfA17 ALA 12 HB3 -0.06 0.03 0.11 -0.04 1.41 1.46 2jxfA17 LYS 13 H 0.07 0.46 -0.39 -0.55 8.42 8.01 2jxfA17 LYS 13 HA 0.13 0.01 0.45 -0.75 4.32 4.16 2jxfA17 LYS 13 HB2 0.06 0.14 0.18 -0.04 1.87 2.21 2jxfA17 LYS 13 HB3 0.03 0.09 0.18 -0.04 1.79 2.04 2jxfA17 LYS 13 HG2 0.09 -0.04 0.08 -0.04 1.46 1.54 2jxfA17 LYS 13 HG3 0.07 -0.01 0.03 -0.04 1.46 1.50 2jxfA17 LYS 13 HD2 0.06 0.03 -0.20 -0.04 1.69 1.53 2jxfA17 LYS 13 HD3 0.06 -0.03 -0.05 -0.04 1.68 1.62 2jxfA17 LYS 13 HE2 0.07 -0.01 -0.01 -0.04 2.99 3.01 2jxfA17 LYS 13 HE3 0.11 0.01 0.00 -0.04 2.99 3.08 2jxfA17 HIS 14 H 0.09 0.50 -0.01 -0.55 8.41 8.45 2jxfA17 HIS 14 HA 0.07 0.03 0.48 -0.75 4.63 4.44 2jxfA17 HIS 14 HB2 -0.29 0.04 0.16 -0.04 3.26 3.13 2jxfA17 HIS 14 HB3 0.20 0.08 0.19 -0.04 3.20 3.64 2jxfA17 HIS 14 HD2 0.37 0.00 -0.18 -0.04 6.97 7.11 2jxfA17 HIS 14 HE1 0.04 0.00 0.00 -0.04 7.75 7.75 2jxfA17 MET 15 H 0.36 0.81 0.01 -0.55 8.47 9.11 2jxfA17 MET 15 HA 0.16 0.01 0.43 -0.75 4.52 4.37 2jxfA17 MET 15 HB2 0.07 0.11 0.17 -0.04 2.15 2.45 2jxfA17 MET 15 HB3 0.05 -0.02 0.00 -0.04 2.03 2.03 2jxfA17 MET 15 HG2 -0.58 -0.02 0.03 -0.04 2.63 2.01 2jxfA17 MET 15 HG3 -0.76 -0.03 -0.06 -0.04 2.56 1.67 2jxfA17 MET 15 HE3 -0.32 -0.00 0.02 -0.04 2.10 1.75 2jxfA17 TRP 16 H 0.34 0.82 -0.04 -0.55 7.97 8.55 2jxfA17 TRP 16 HA 0.02 -0.02 0.46 -0.75 4.62 4.33 2jxfA17 TRP 16 HB2 0.00 0.20 0.21 -0.04 3.23 3.60 2jxfA17 TRP 16 HB3 0.00 0.04 0.06 -0.04 3.23 3.30 2jxfA17 TRP 16 HD1 -0.00 0.01 -0.02 -0.04 7.22 7.17 2jxfA17 TRP 16 HE1 -0.00 0.01 -0.01 -0.04 10.20 10.15 2jxfA17 TRP 16 HE3 -0.00 -0.02 -0.05 -0.04 7.59 7.48 2jxfA17 TRP 16 HZ2 -0.00 0.01 -0.01 -0.04 7.44 7.40 2jxfA17 TRP 16 HZ3 -0.01 -0.00 -0.01 -0.04 7.13 7.07 2jxfA17 TRP 16 HH2 -0.00 0.01 -0.01 -0.04 7.19 7.15 2jxfA17 ASN 17 H 0.16 0.44 -0.42 -0.55 8.53 8.16 2jxfA17 ASN 17 HA -0.05 -0.02 0.45 -0.75 4.76 4.39 2jxfA17 ASN 17 HB2 -0.00 0.06 0.17 -0.04 2.88 3.07 2jxfA17 ASN 17 HB3 -0.10 0.17 0.28 -0.04 2.79 3.10 2jxfA17 ASN 17 HD21 -0.05 -0.01 0.07 -0.04 7.03 7.00 2jxfA17 ASN 17 HD22 -0.06 -0.02 0.01 -0.04 7.74 7.62 2jxfA17 PHE 18 H 0.14 0.54 -0.19 -0.55 8.34 8.29 2jxfA17 PHE 18 HA -0.07 -0.01 0.44 -0.75 4.62 4.23 2jxfA17 PHE 18 HB2 0.02 0.06 0.18 -0.04 3.15 3.37 2jxfA17 PHE 18 HB3 0.00 0.17 0.22 -0.04 3.06 3.42 2jxfA17 PHE 18 HD2 0.00 0.01 -0.05 -0.04 7.28 7.21 2jxfA17 PHE 18 HE2 0.02 -0.01 -0.01 -0.04 7.38 7.34 2jxfA17 PHE 18 HZ 0.01 -0.00 0.00 -0.04 7.32 7.29 2jxfA17 ILE 19 H 0.03 0.47 -0.15 -0.55 8.25 8.05 2jxfA17 ILE 19 HA -0.18 -0.01 0.44 -0.75 4.18 3.68 2jxfA17 ILE 19 HB -0.59 0.13 0.25 -0.04 1.89 1.64 2jxfA17 ILE 19 HG12 0.13 0.09 0.07 -0.04 1.49 1.74 2jxfA17 ILE 19 HG13 0.11 -0.03 0.00 -0.04 1.21 1.26 2jxfA17 ILE 19 HG23 -1.04 -0.01 -0.05 -0.04 0.93 -0.22 2jxfA17 ILE 19 HD13 0.01 -0.01 0.01 -0.04 0.88 0.85 2jxfA17 SER 20 H -0.33 0.71 -0.13 -0.55 8.46 8.16 2jxfA17 SER 20 HA -0.30 -0.02 0.38 -0.75 4.49 3.79 2jxfA17 SER 20 HB2 -0.27 0.03 0.12 -0.04 3.95 3.79 2jxfA17 SER 20 HB3 -0.16 0.20 0.28 -0.04 3.93 4.21 2jxfA17 GLY 21 H -0.18 0.52 -0.21 -0.55 8.43 8.01 2jxfA17 GLY 21 HA2 0.02 0.01 0.47 -0.51 4.01 4.00 2jxfA17 GLY 21 HA3 -0.14 0.07 0.33 -0.51 4.01 3.77 2jxfA17 ILE 22 H -0.28 0.48 -0.04 -0.55 8.25 7.86 2jxfA17 ILE 22 HA -0.17 0.00 0.41 -0.75 4.18 3.67 2jxfA17 ILE 22 HB -0.21 0.08 0.23 -0.04 1.89 1.95 2jxfA17 ILE 22 HG12 -0.59 0.22 0.16 -0.04 1.49 1.24 2jxfA17 ILE 22 HG13 -0.31 -0.04 0.03 -0.04 1.21 0.84 2jxfA17 ILE 22 HG23 -0.10 -0.01 -0.04 -0.04 0.93 0.74 2jxfA17 ILE 22 HD13 -0.24 -0.02 0.02 -0.04 0.88 0.60 2jxfA17 GLN 23 H -0.18 0.81 -0.05 -0.55 8.47 8.50 2jxfA17 GLN 23 HA -0.10 0.01 0.41 -0.75 4.36 3.93 2jxfA17 GLN 23 HB2 -0.22 0.01 0.10 -0.04 2.15 2.00 2jxfA17 GLN 23 HB3 -0.16 0.06 0.12 -0.04 2.02 1.99 2jxfA17 GLN 23 HG2 -0.08 -0.02 -0.07 -0.04 2.40 2.18 2jxfA17 GLN 23 HG3 -0.07 0.02 0.07 -0.04 2.39 2.37 2jxfA17 GLN 23 HE21 -0.10 -0.01 -0.03 -0.04 6.97 6.79 2jxfA17 GLN 23 HE22 -0.06 -0.04 -0.02 -0.04 7.69 7.54 2jxfA17 TYR 24 H 0.01 0.47 -0.29 -0.55 8.29 7.93 2jxfA17 TYR 24 HA -0.08 -0.05 0.48 -0.75 4.56 4.16 2jxfA17 TYR 24 HB2 -0.09 0.01 0.13 -0.04 3.06 3.06 2jxfA17 TYR 24 HB3 -0.11 0.13 0.29 -0.04 2.98 3.25 2jxfA17 TYR 24 HD2 -0.07 0.00 -0.07 -0.04 7.15 6.97 2jxfA17 TYR 24 HE2 -0.04 0.00 -0.02 -0.04 6.85 6.75 2jxfA17 LEU 25 H -0.13 0.78 0.04 -0.55 8.37 8.51 2jxfA17 LEU 25 HA -0.47 -0.04 0.43 -0.75 4.35 3.52 2jxfA17 LEU 25 HB2 -0.16 0.23 0.20 -0.04 1.64 1.87 2jxfA17 LEU 25 HB3 -0.15 -0.00 -0.03 -0.04 1.64 1.42 2jxfA17 LEU 25 HG -0.25 -0.04 0.08 -0.04 1.64 1.39 2jxfA17 LEU 25 HD13 -0.09 -0.01 0.01 -0.04 0.93 0.80 2jxfA17 LEU 25 HD23 -0.10 -0.01 0.00 -0.04 0.89 0.74 2jxfA17 ALA 26 H -0.13 0.38 -0.46 -0.55 8.40 7.65 2jxfA17 ALA 26 HA -0.09 -0.03 0.33 -0.75 4.34 3.80 2jxfA17 ALA 26 HB3 -0.07 0.05 0.08 -0.04 1.41 1.43 2jxfA17 GLY 27 H -0.13 0.12 -0.46 -0.55 8.43 7.42 2jxfA17 GLY 27 HA2 -0.09 0.06 0.31 -0.51 4.01 3.77 2jxfA17 GLY 27 HA3 -0.06 0.03 0.33 -0.51 4.01 3.80 2jxfA17 LEU 28 H -0.25 0.29 0.11 -0.55 8.37 7.97 2jxfA17 LEU 28 HA -0.27 0.04 0.36 -0.75 4.35 3.73 2jxfA17 LEU 28 HB2 -0.06 -0.03 -0.23 -0.04 1.64 1.29 2jxfA17 LEU 28 HB3 0.01 0.04 0.21 -0.04 1.64 1.86 2jxfA17 LEU 28 HG 0.23 -0.02 0.13 -0.04 1.64 1.94 2jxfA17 LEU 28 HD13 0.00 0.00 0.03 -0.04 0.93 0.92 2jxfA17 LEU 28 HD23 0.04 -0.01 0.04 -0.04 0.89 0.93 2jxfA17 SER 29 H -0.04 0.40 0.02 -0.55 8.46 8.30 2jxfA17 SER 29 HA 0.03 0.21 0.28 -0.75 4.49 4.26 2jxfA17 SER 29 HB2 0.15 0.14 -0.17 -0.04 3.95 4.03 2jxfA17 SER 29 HB3 0.04 -0.02 0.01 -0.04 3.93 3.92 2jxfA17 THR 30 H 0.04 0.57 0.14 -0.55 8.28 8.48 2jxfA17 THR 30 HA 0.00 0.18 0.64 -0.75 4.39 4.46 2jxfA17 THR 30 HB 0.01 -0.03 -0.12 -0.04 4.32 4.14 2jxfA17 THR 30 HG23 0.02 0.01 0.08 -0.04 1.22 1.28