============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 6 1.000 5.612 8.216 -3.713 -99.200 -91.000 TRP 7 1.040 -1.796 5.648 -6.975 -99.200 -91.000 TRP6 7 1.020 -3.807 5.511 -8.274 -99.200 -91.000 TRP 18 1.040 -1.372 -7.719 1.008 -99.200 -91.000 TRP6 18 1.020 -2.174 -9.980 1.028 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gx1A14 GLY 1 HA2 -0.01 -0.06 0.15 -0.51 4.01 3.58 2gx1A14 GLY 1 HA3 0.01 -0.05 0.17 -0.51 4.01 3.63 2gx1A14 CYS 2 H -0.04 0.00 0.10 -0.55 8.50 8.01 2gx1A14 CYS 2 HA -0.05 0.43 0.73 -0.75 4.58 4.94 2gx1A14 CYS 2 HB2 -0.12 0.03 -0.12 -0.04 2.97 2.72 2gx1A14 CYS 2 HB3 -0.09 -0.00 -0.00 -0.04 2.97 2.83 2gx1A14 LYS 3 H -0.09 0.28 0.30 -0.55 8.42 8.35 2gx1A14 LYS 3 HA -0.50 0.18 0.85 -0.75 4.32 4.10 2gx1A14 LYS 3 HB2 0.09 0.05 -0.06 -0.04 1.87 1.91 2gx1A14 LYS 3 HB3 0.48 -0.13 0.02 -0.04 1.79 2.11 2gx1A14 LYS 3 HG2 0.32 0.09 -0.37 -0.04 1.46 1.46 2gx1A14 LYS 3 HG3 0.11 0.08 -0.28 -0.04 1.46 1.32 2gx1A14 LYS 3 HD2 0.26 0.06 -0.36 -0.04 1.69 1.61 2gx1A14 LYS 3 HD3 0.42 -0.09 -0.16 -0.04 1.68 1.80 2gx1A14 LYS 3 HE2 0.12 -0.04 -0.07 -0.04 2.99 2.96 2gx1A14 LYS 3 HE3 0.12 0.08 -0.12 -0.04 2.99 3.03 2gx1A14 LEU 4 H -2.39 0.11 0.06 -0.55 8.37 5.60 2gx1A14 LEU 4 HA -0.44 0.09 0.55 -0.75 4.35 3.80 2gx1A14 LEU 4 HB2 -1.89 0.03 0.10 -0.04 1.64 -0.16 2gx1A14 LEU 4 HB3 -0.28 -0.19 0.23 -0.04 1.64 1.36 2gx1A14 LEU 4 HG -0.30 0.04 0.04 -0.04 1.64 1.38 2gx1A14 LEU 4 HD13 -0.26 0.01 -0.00 -0.04 0.93 0.63 2gx1A14 LEU 4 HD23 -1.54 0.01 -0.09 -0.04 0.89 -0.77 2gx1A14 THR 5 H -0.03 0.08 0.14 -0.55 8.28 7.92 2gx1A14 THR 5 HA 0.09 0.17 0.70 -0.75 4.39 4.60 2gx1A14 THR 5 HB 0.24 -0.07 0.22 -0.04 4.32 4.66 2gx1A14 THR 5 HG23 0.10 -0.00 0.11 -0.04 1.22 1.39 2gx1A14 PHE 6 H 0.48 0.06 0.09 -0.55 8.34 8.42 2gx1A14 PHE 6 HA 0.14 0.11 0.31 -0.75 4.62 4.43 2gx1A14 PHE 6 HB2 0.17 -0.05 0.16 -0.04 3.15 3.38 2gx1A14 PHE 6 HB3 0.12 0.02 0.19 -0.04 3.06 3.34 2gx1A14 PHE 6 HD2 0.06 -0.01 -0.05 -0.04 7.28 7.24 2gx1A14 PHE 6 HE2 0.03 -0.00 -0.03 -0.04 7.38 7.33 2gx1A14 PHE 6 HZ 0.03 0.00 -0.02 -0.04 7.32 7.29 2gx1A14 TRP 7 H 0.45 0.47 -0.94 -0.55 7.97 7.40 2gx1A14 TRP 7 HA 0.02 0.13 0.74 -0.75 4.62 4.76 2gx1A14 TRP 7 HB2 0.03 0.09 -0.12 -0.04 3.23 3.19 2gx1A14 TRP 7 HB3 0.01 0.13 -0.10 -0.04 3.23 3.23 2gx1A14 TRP 7 HD1 0.11 -0.20 -0.68 -0.04 7.22 6.40 2gx1A14 TRP 7 HE1 0.06 0.03 -0.06 -0.04 10.20 10.18 2gx1A14 TRP 7 HE3 0.01 0.12 -0.00 -0.04 7.59 7.67 2gx1A14 TRP 7 HZ2 0.02 0.02 -0.00 -0.04 7.44 7.44 2gx1A14 TRP 7 HZ3 0.01 0.10 0.01 -0.04 7.13 7.21 2gx1A14 TRP 7 HH2 0.01 0.03 0.00 -0.04 7.19 7.20 2gx1A14 LYS 8 H -0.01 0.12 0.09 -0.55 8.42 8.07 2gx1A14 LYS 8 HA -0.02 0.24 0.42 -0.75 4.32 4.21 2gx1A14 LYS 8 HB2 -0.04 -0.03 0.17 -0.04 1.87 1.93 2gx1A14 LYS 8 HB3 0.00 -0.04 0.16 -0.04 1.79 1.87 2gx1A14 LYS 8 HG2 -0.01 -0.05 -0.04 -0.04 1.46 1.32 2gx1A14 LYS 8 HG3 -0.02 0.17 0.02 -0.04 1.46 1.60 2gx1A14 LYS 8 HD2 -0.05 0.05 0.05 -0.04 1.69 1.70 2gx1A14 LYS 8 HD3 -0.04 -0.05 0.04 -0.04 1.68 1.58 2gx1A14 LYS 8 HE2 -0.02 0.03 -0.00 -0.04 2.99 2.95 2gx1A14 LYS 8 HE3 -0.03 -0.02 0.01 -0.04 2.99 2.91 2gx1A14 CYS 9 H 0.03 0.14 0.19 -0.55 8.50 8.31 2gx1A14 CYS 9 HA 0.06 0.16 0.81 -0.75 4.58 4.85 2gx1A14 CYS 9 HB2 0.04 -0.05 0.02 -0.04 2.97 2.94 2gx1A14 CYS 9 HB3 0.08 0.12 -0.05 -0.04 2.97 3.07 2gx1A14 LYS 10 H 0.03 0.04 0.16 -0.55 8.42 8.09 2gx1A14 LYS 10 HA 0.01 0.23 0.83 -0.75 4.32 4.64 2gx1A14 LYS 10 HB2 0.01 0.01 0.05 -0.04 1.87 1.90 2gx1A14 LYS 10 HB3 0.01 0.05 -0.07 -0.04 1.79 1.74 2gx1A14 LYS 10 HG2 0.02 -0.16 0.14 -0.04 1.46 1.41 2gx1A14 LYS 10 HG3 0.01 -0.01 -0.14 -0.04 1.46 1.28 2gx1A14 LYS 10 HD2 0.01 -0.00 -0.03 -0.04 1.69 1.63 2gx1A14 LYS 10 HD3 0.02 0.04 -0.03 -0.04 1.68 1.67 2gx1A14 LYS 10 HE2 0.02 0.07 -0.00 -0.04 2.99 3.03 2gx1A14 LYS 10 HE3 0.02 -0.04 0.02 -0.04 2.99 2.94 2gx1A14 ASN 11 H 0.02 -0.01 0.16 -0.55 8.53 8.15 2gx1A14 ASN 11 HA 0.03 0.27 0.85 -0.75 4.76 5.16 2gx1A14 ASN 11 HB2 0.02 0.12 -0.09 -0.04 2.88 2.89 2gx1A14 ASN 11 HB3 0.02 0.00 0.00 -0.04 2.79 2.78 2gx1A14 ASN 11 HD21 0.01 0.12 -0.16 -0.04 7.03 6.97 2gx1A14 ASN 11 HD22 0.03 0.05 -0.00 -0.04 7.74 7.78 2gx1A14 LYS 12 H 0.05 0.22 0.17 -0.55 8.42 8.31 2gx1A14 LYS 12 HA 0.07 -0.04 0.58 -0.75 4.32 4.17 2gx1A14 LYS 12 HB2 0.07 -0.10 0.18 -0.04 1.87 1.97 2gx1A14 LYS 12 HB3 0.08 0.02 0.21 -0.04 1.79 2.05 2gx1A14 LYS 12 HG2 0.21 -0.03 -0.20 -0.04 1.46 1.39 2gx1A14 LYS 12 HG3 0.18 0.50 0.11 -0.04 1.46 2.21 2gx1A14 LYS 12 HD2 0.06 -0.03 0.04 -0.04 1.69 1.71 2gx1A14 LYS 12 HD3 0.08 -0.01 0.00 -0.04 1.68 1.72 2gx1A14 LYS 12 HE2 -0.02 0.00 -0.05 -0.04 2.99 2.89 2gx1A14 LYS 12 HE3 0.07 0.18 -0.04 -0.04 2.99 3.15 2gx1A14 LYS 13 H 0.08 0.04 -0.00 -0.55 8.42 7.98 2gx1A14 LYS 13 HA 0.04 0.18 0.49 -0.75 4.32 4.28 2gx1A14 LYS 13 HB2 0.12 -0.07 0.11 -0.04 1.87 1.99 2gx1A14 LYS 13 HB3 -0.01 0.03 0.03 -0.04 1.79 1.80 2gx1A14 LYS 13 HG2 -0.25 0.06 0.10 -0.04 1.46 1.33 2gx1A14 LYS 13 HG3 0.17 -0.02 0.05 -0.04 1.46 1.61 2gx1A14 LYS 13 HD2 -0.14 0.01 0.07 -0.04 1.69 1.59 2gx1A14 LYS 13 HD3 -0.42 0.03 0.07 -0.04 1.68 1.32 2gx1A14 LYS 13 HE2 0.01 -0.01 0.02 -0.04 2.99 2.97 2gx1A14 LYS 13 HE3 -0.03 -0.02 0.01 -0.04 2.99 2.91 2gx1A14 GLU 14 H 0.02 0.06 -0.88 -0.55 8.60 7.25 2gx1A14 GLU 14 HA -0.05 0.19 0.61 -0.75 4.29 4.29 2gx1A14 GLU 14 HB2 0.00 0.12 0.07 -0.04 2.09 2.24 2gx1A14 GLU 14 HB3 0.00 -0.12 -0.04 -0.04 1.99 1.79 2gx1A14 GLU 14 HG2 0.03 0.16 0.08 -0.04 2.34 2.56 2gx1A14 GLU 14 HG3 0.02 0.09 -0.20 -0.04 2.34 2.21 2gx1A14 CYS 15 H -0.00 0.10 -0.22 -0.55 8.50 7.83 2gx1A14 CYS 15 HA -0.06 -0.05 0.52 -0.75 4.58 4.24 2gx1A14 CYS 15 HB2 0.01 -0.05 -0.18 -0.04 2.97 2.71 2gx1A14 CYS 15 HB3 -0.03 0.23 0.04 -0.04 2.97 3.18 2gx1A14 CYS 16 H -0.17 0.86 0.30 -0.55 8.50 8.94 2gx1A14 CYS 16 HA -0.13 0.07 0.36 -0.75 4.58 4.13 2gx1A14 CYS 16 HB2 -0.22 0.09 -0.02 -0.04 2.97 2.78 2gx1A14 CYS 16 HB3 -0.14 -0.06 0.02 -0.04 2.97 2.75 2gx1A14 GLY 17 H -0.09 0.08 -0.06 -0.55 8.43 7.81 2gx1A14 GLY 17 HA2 0.01 0.06 0.52 -0.51 4.01 4.10 2gx1A14 GLY 17 HA3 0.00 -0.02 0.25 -0.51 4.01 3.73 2gx1A14 TRP 18 H 0.13 0.17 0.14 -0.55 7.97 7.87 2gx1A14 TRP 18 HA -0.02 0.07 0.27 -0.75 4.62 4.18 2gx1A14 TRP 18 HB2 -0.02 -0.03 0.17 -0.04 3.23 3.31 2gx1A14 TRP 18 HB3 -0.01 -0.03 0.15 -0.04 3.23 3.29 2gx1A14 TRP 18 HD1 -0.01 0.16 -0.05 -0.04 7.22 7.28 2gx1A14 TRP 18 HE1 -0.01 -0.07 -0.02 -0.04 10.20 10.07 2gx1A14 TRP 18 HE3 -0.01 -0.02 0.05 -0.04 7.59 7.57 2gx1A14 TRP 18 HZ2 -0.01 -0.03 0.01 -0.04 7.44 7.38 2gx1A14 TRP 18 HZ3 -0.01 -0.02 0.02 -0.04 7.13 7.09 2gx1A14 TRP 18 HH2 -0.01 -0.02 0.01 -0.04 7.19 7.14 2gx1A14 ASN 19 H 0.18 0.09 0.06 -0.55 8.53 8.32 2gx1A14 ASN 19 HA 0.10 0.14 0.80 -0.75 4.76 5.05 2gx1A14 ASN 19 HB2 0.06 0.12 0.02 -0.04 2.88 3.03 2gx1A14 ASN 19 HB3 0.07 -0.16 0.04 -0.04 2.79 2.69 2gx1A14 ASN 19 HD21 0.07 -0.19 -0.09 -0.04 7.03 6.78 2gx1A14 ASN 19 HD22 0.07 0.03 -0.01 -0.04 7.74 7.79 2gx1A14 ALA 20 H 0.07 0.13 -0.06 -0.55 8.40 8.00 2gx1A14 ALA 20 HA 0.08 0.08 0.79 -0.75 4.34 4.54 2gx1A14 ALA 20 HB3 0.04 -0.03 -0.35 -0.04 1.41 1.03 2gx1A14 CYS 21 H 0.05 0.07 -0.08 -0.55 8.50 7.99 2gx1A14 CYS 21 HA 0.03 0.32 0.23 -0.75 4.58 4.40 2gx1A14 CYS 21 HB2 0.04 0.21 -0.56 -0.04 2.97 2.62 2gx1A14 CYS 21 HB3 0.03 -0.01 -0.22 -0.04 2.97 2.73 2gx1A14 ALA 22 H 0.02 0.47 0.25 -0.55 8.40 8.60 2gx1A14 ALA 22 HA 0.01 0.20 0.81 -0.75 4.34 4.61 2gx1A14 ALA 22 HB3 0.02 0.01 0.09 -0.04 1.41 1.49 2gx1A14 LEU 23 H 0.01 0.15 0.12 -0.55 8.37 8.09 2gx1A14 LEU 23 HA -0.01 0.14 0.45 -0.75 4.35 4.17 2gx1A14 LEU 23 HB2 -0.01 -0.03 0.13 -0.04 1.64 1.69 2gx1A14 LEU 23 HB3 -0.04 0.04 0.19 -0.04 1.64 1.79 2gx1A14 LEU 23 HG 0.02 0.04 0.04 -0.04 1.64 1.70 2gx1A14 LEU 23 HD13 0.02 0.01 -0.09 -0.04 0.93 0.83 2gx1A14 LEU 23 HD23 0.07 0.00 0.03 -0.04 0.89 0.95 2gx1A14 GLY 24 H -0.03 0.68 -0.54 -0.55 8.43 7.99 2gx1A14 GLY 24 HA2 -0.03 0.08 0.22 -0.51 4.01 3.77 2gx1A14 GLY 24 HA3 -0.06 0.06 0.39 -0.51 4.01 3.88 2gx1A14 ILE 25 H -0.06 -0.03 -0.73 -0.55 8.25 6.88 2gx1A14 ILE 25 HA -0.02 0.04 0.48 -0.75 4.18 3.92 2gx1A14 ILE 25 HB -0.18 0.07 -0.25 -0.04 1.89 1.49 2gx1A14 ILE 25 HG12 -0.27 0.08 -0.88 -0.04 1.49 0.37 2gx1A14 ILE 25 HG13 -0.30 -0.03 -0.39 -0.04 1.21 0.45 2gx1A14 ILE 25 HG23 -0.12 0.06 -0.51 -0.04 0.93 0.32 2gx1A14 ILE 25 HD13 -1.28 -0.03 -0.12 -0.04 0.88 -0.61 2gx1A14 CYS 26 H 0.08 0.47 0.21 -0.55 8.50 8.71 2gx1A14 CYS 26 HA 0.06 0.10 0.33 -0.75 4.58 4.32 2gx1A14 CYS 26 HB2 0.09 0.23 0.57 -0.04 2.97 3.82 2gx1A14 CYS 26 HB3 0.06 -0.11 0.10 -0.04 2.97 2.98 2gx1A14 MET 27 H 0.06 0.63 0.26 -0.55 8.47 8.88 2gx1A14 MET 27 HA 0.13 0.13 0.83 -0.75 4.52 4.86 2gx1A14 MET 27 HB2 0.09 -0.08 -0.03 -0.04 2.15 2.09 2gx1A14 MET 27 HB3 0.12 0.01 0.07 -0.04 2.03 2.19 2gx1A14 MET 27 HG2 0.32 0.25 -0.22 -0.04 2.63 2.94 2gx1A14 MET 27 HG3 0.25 -0.03 -0.29 -0.04 2.56 2.45 2gx1A14 MET 27 HE3 0.11 -0.01 0.02 -0.04 2.10 2.18 2gx1A14 PRO 28 HA 0.04 0.10 0.46 -0.51 4.44 4.52 2gx1A14 PRO 28 HB2 0.02 0.08 0.17 -0.04 2.28 2.52 2gx1A14 PRO 28 HB3 0.03 0.03 0.12 -0.04 2.02 2.16 2gx1A14 PRO 28 HG2 0.03 0.03 0.14 -0.04 2.03 2.19 2gx1A14 PRO 28 HG3 0.03 0.04 0.12 -0.04 2.03 2.18 2gx1A14 PRO 28 HD2 0.05 0.03 0.27 -0.04 3.68 3.99 2gx1A14 PRO 28 HD3 0.07 0.12 0.19 -0.04 3.65 3.99 2gx1A14 ARG 29 H 0.03 0.35 0.22 -0.55 8.46 8.51 2gx1A14 ARG 29 HA 0.03 0.01 -0.19 -0.75 4.34 3.44 2gx1A14 ARG 29 HB2 0.00 0.14 0.00 -0.04 1.90 2.01 2gx1A14 ARG 29 HB3 0.04 0.05 0.12 -0.04 1.80 1.97 2gx1A14 ARG 29 HG2 0.00 0.02 0.05 -0.04 1.67 1.70 2gx1A14 ARG 29 HG3 -0.00 -0.09 0.01 -0.04 1.67 1.54 2gx1A14 ARG 29 HD2 -0.04 -0.04 -0.02 -0.04 3.22 3.08 2gx1A14 ARG 29 HD3 -0.07 0.01 -0.02 -0.04 3.22 3.10