============================================================================= 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 5.925 8.173 -3.912 -99.200 -91.000 TRP 7 1.040 -1.609 5.782 -6.952 -99.200 -91.000 TRP6 7 1.020 -3.616 5.790 -8.257 -99.200 -91.000 TRP 18 1.040 -1.455 -8.266 -0.008 -99.200 -91.000 TRP6 18 1.020 -1.560 -10.579 -0.619 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gx1A5 GLY 1 HA2 -0.03 -0.06 0.15 -0.51 4.01 3.56 2gx1A5 GLY 1 HA3 -0.00 -0.05 0.16 -0.51 4.01 3.61 2gx1A5 CYS 2 H -0.06 0.07 0.12 -0.55 8.50 8.09 2gx1A5 CYS 2 HA -0.03 0.29 0.83 -0.75 4.58 4.92 2gx1A5 CYS 2 HB2 -0.10 0.06 -0.32 -0.04 2.97 2.57 2gx1A5 CYS 2 HB3 -0.08 0.06 -0.26 -0.04 2.97 2.66 2gx1A5 LYS 3 H -0.07 0.44 0.25 -0.55 8.42 8.49 2gx1A5 LYS 3 HA -0.46 0.17 0.89 -0.75 4.32 4.16 2gx1A5 LYS 3 HB2 0.09 0.07 -0.09 -0.04 1.87 1.90 2gx1A5 LYS 3 HB3 0.46 -0.13 -0.01 -0.04 1.79 2.07 2gx1A5 LYS 3 HG2 0.36 0.01 -0.21 -0.04 1.46 1.58 2gx1A5 LYS 3 HG3 0.09 -0.05 -0.39 -0.04 1.46 1.07 2gx1A5 LYS 3 HD2 0.11 -0.10 -0.14 -0.04 1.69 1.51 2gx1A5 LYS 3 HD3 0.23 0.06 -0.45 -0.04 1.68 1.48 2gx1A5 LYS 3 HE2 0.12 0.33 -0.02 -0.04 2.99 3.38 2gx1A5 LYS 3 HE3 0.17 -0.06 -0.12 -0.04 2.99 2.94 2gx1A5 LEU 4 H -2.08 0.08 0.05 -0.55 8.37 5.88 2gx1A5 LEU 4 HA -0.40 0.16 0.54 -0.75 4.35 3.90 2gx1A5 LEU 4 HB2 -1.67 0.01 0.11 -0.04 1.64 0.05 2gx1A5 LEU 4 HB3 -0.27 -0.16 0.22 -0.04 1.64 1.40 2gx1A5 LEU 4 HG -0.35 0.02 0.03 -0.04 1.64 1.31 2gx1A5 LEU 4 HD13 -0.29 0.02 -0.05 -0.04 0.93 0.57 2gx1A5 LEU 4 HD23 -1.73 0.01 -0.06 -0.04 0.89 -0.93 2gx1A5 THR 5 H 0.00 0.07 0.13 -0.55 8.28 7.94 2gx1A5 THR 5 HA 0.11 0.15 0.71 -0.75 4.39 4.61 2gx1A5 THR 5 HB 0.24 -0.06 0.22 -0.04 4.32 4.68 2gx1A5 THR 5 HG23 0.10 0.05 0.09 -0.04 1.22 1.42 2gx1A5 PHE 6 H 0.50 0.07 0.11 -0.55 8.34 8.46 2gx1A5 PHE 6 HA 0.13 0.10 0.30 -0.75 4.62 4.40 2gx1A5 PHE 6 HB2 0.17 -0.05 0.16 -0.04 3.15 3.39 2gx1A5 PHE 6 HB3 0.09 0.02 0.19 -0.04 3.06 3.32 2gx1A5 PHE 6 HD2 0.05 -0.00 -0.06 -0.04 7.28 7.24 2gx1A5 PHE 6 HE2 0.03 -0.01 -0.03 -0.04 7.38 7.33 2gx1A5 PHE 6 HZ 0.03 0.00 -0.02 -0.04 7.32 7.29 2gx1A5 TRP 7 H 0.48 0.45 -1.01 -0.55 7.97 7.35 2gx1A5 TRP 7 HA 0.03 0.14 0.74 -0.75 4.62 4.77 2gx1A5 TRP 7 HB2 0.04 0.08 -0.16 -0.04 3.23 3.14 2gx1A5 TRP 7 HB3 0.02 0.12 -0.12 -0.04 3.23 3.21 2gx1A5 TRP 7 HD1 0.11 -0.20 -0.59 -0.04 7.22 6.50 2gx1A5 TRP 7 HE1 0.05 0.03 -0.05 -0.04 10.20 10.19 2gx1A5 TRP 7 HE3 0.02 0.09 -0.01 -0.04 7.59 7.64 2gx1A5 TRP 7 HZ2 0.02 0.01 -0.00 -0.04 7.44 7.43 2gx1A5 TRP 7 HZ3 0.01 0.07 0.01 -0.04 7.13 7.18 2gx1A5 TRP 7 HH2 0.01 0.03 0.01 -0.04 7.19 7.19 2gx1A5 LYS 8 H 0.01 0.12 0.09 -0.55 8.42 8.07 2gx1A5 LYS 8 HA 0.00 0.36 0.47 -0.75 4.32 4.39 2gx1A5 LYS 8 HB2 -0.02 -0.09 0.19 -0.04 1.87 1.91 2gx1A5 LYS 8 HB3 0.01 0.00 0.10 -0.04 1.79 1.86 2gx1A5 LYS 8 HG2 -0.03 -0.05 0.05 -0.04 1.46 1.39 2gx1A5 LYS 8 HG3 -0.04 0.23 0.13 -0.04 1.46 1.74 2gx1A5 LYS 8 HD2 -0.08 0.02 0.03 -0.04 1.69 1.62 2gx1A5 LYS 8 HD3 -0.07 -0.06 0.08 -0.04 1.68 1.59 2gx1A5 LYS 8 HE2 -0.05 -0.00 0.03 -0.04 2.99 2.92 2gx1A5 LYS 8 HE3 -0.08 0.01 0.01 -0.04 2.99 2.88 2gx1A5 CYS 9 H 0.05 0.10 0.14 -0.55 8.50 8.24 2gx1A5 CYS 9 HA 0.07 0.16 0.72 -0.75 4.58 4.78 2gx1A5 CYS 9 HB2 0.06 -0.10 -0.03 -0.04 2.97 2.86 2gx1A5 CYS 9 HB3 0.10 0.10 -0.11 -0.04 2.97 3.02 2gx1A5 LYS 10 H 0.04 0.05 0.09 -0.55 8.42 8.05 2gx1A5 LYS 10 HA 0.02 0.22 0.81 -0.75 4.32 4.62 2gx1A5 LYS 10 HB2 0.02 0.07 -0.04 -0.04 1.87 1.88 2gx1A5 LYS 10 HB3 0.03 -0.07 0.16 -0.04 1.79 1.86 2gx1A5 LYS 10 HG2 0.02 -0.03 -0.22 -0.04 1.46 1.19 2gx1A5 LYS 10 HG3 0.02 0.02 -0.01 -0.04 1.46 1.44 2gx1A5 LYS 10 HD2 0.01 0.00 -0.03 -0.04 1.69 1.64 2gx1A5 LYS 10 HD3 0.02 0.03 -0.02 -0.04 1.68 1.66 2gx1A5 LYS 10 HE2 0.02 -0.03 -0.04 -0.04 2.99 2.89 2gx1A5 LYS 10 HE3 0.02 0.02 -0.02 -0.04 2.99 2.96 2gx1A5 ASN 11 H 0.03 0.04 0.17 -0.55 8.53 8.23 2gx1A5 ASN 11 HA 0.03 0.32 0.91 -0.75 4.76 5.26 2gx1A5 ASN 11 HB2 0.03 -0.06 0.15 -0.04 2.88 2.96 2gx1A5 ASN 11 HB3 0.03 0.11 -0.03 -0.04 2.79 2.86 2gx1A5 ASN 11 HD21 0.05 -0.18 -0.09 -0.04 7.03 6.76 2gx1A5 ASN 11 HD22 0.03 0.18 -0.23 -0.04 7.74 7.69 2gx1A5 LYS 12 H 0.04 0.23 0.19 -0.55 8.42 8.33 2gx1A5 LYS 12 HA 0.06 -0.09 0.44 -0.75 4.32 3.97 2gx1A5 LYS 12 HB2 0.06 0.33 0.28 -0.04 1.87 2.50 2gx1A5 LYS 12 HB3 0.04 -0.00 0.21 -0.04 1.79 2.00 2gx1A5 LYS 12 HG2 0.05 -0.09 0.18 -0.04 1.46 1.55 2gx1A5 LYS 12 HG3 0.09 0.09 -0.05 -0.04 1.46 1.55 2gx1A5 LYS 12 HD2 0.01 0.02 0.07 -0.04 1.69 1.75 2gx1A5 LYS 12 HD3 0.01 -0.01 0.05 -0.04 1.68 1.70 2gx1A5 LYS 12 HE2 0.00 -0.02 -0.00 -0.04 2.99 2.93 2gx1A5 LYS 12 HE3 0.02 0.09 0.00 -0.04 2.99 3.06 2gx1A5 LYS 13 H 0.08 0.04 -0.07 -0.55 8.42 7.91 2gx1A5 LYS 13 HA 0.19 0.17 0.44 -0.75 4.32 4.37 2gx1A5 LYS 13 HB2 0.12 -0.05 0.11 -0.04 1.87 2.01 2gx1A5 LYS 13 HB3 0.07 -0.01 -0.02 -0.04 1.79 1.79 2gx1A5 LYS 13 HG2 0.05 0.08 0.12 -0.04 1.46 1.66 2gx1A5 LYS 13 HG3 0.21 0.03 0.09 -0.04 1.46 1.75 2gx1A5 LYS 13 HD2 0.12 -0.01 0.03 -0.04 1.69 1.79 2gx1A5 LYS 13 HD3 0.07 -0.04 0.01 -0.04 1.68 1.67 2gx1A5 LYS 13 HE2 0.03 -0.02 -0.01 -0.04 2.99 2.95 2gx1A5 LYS 13 HE3 0.01 0.05 0.01 -0.04 2.99 3.02 2gx1A5 GLU 14 H 0.05 0.09 -0.82 -0.55 8.60 7.37 2gx1A5 GLU 14 HA 0.01 0.14 0.46 -0.75 4.29 4.14 2gx1A5 GLU 14 HB2 0.03 -0.15 0.09 -0.04 2.09 2.02 2gx1A5 GLU 14 HB3 0.04 0.19 0.09 -0.04 1.99 2.26 2gx1A5 GLU 14 HG2 0.04 0.01 -0.10 -0.04 2.34 2.25 2gx1A5 GLU 14 HG3 0.02 0.14 0.13 -0.04 2.34 2.59 2gx1A5 CYS 15 H 0.04 0.18 -0.33 -0.55 8.50 7.85 2gx1A5 CYS 15 HA -0.04 0.01 0.53 -0.75 4.58 4.32 2gx1A5 CYS 15 HB2 0.04 -0.03 -0.24 -0.04 2.97 2.69 2gx1A5 CYS 15 HB3 -0.01 0.19 0.00 -0.04 2.97 3.11 2gx1A5 CYS 16 H -0.16 0.90 0.28 -0.55 8.50 8.97 2gx1A5 CYS 16 HA -0.14 0.03 0.33 -0.75 4.58 4.04 2gx1A5 CYS 16 HB2 -0.19 -0.04 0.01 -0.04 2.97 2.71 2gx1A5 CYS 16 HB3 -0.16 -0.04 -0.04 -0.04 2.97 2.69 2gx1A5 GLY 17 H -0.22 0.11 0.09 -0.55 8.43 7.86 2gx1A5 GLY 17 HA2 -0.39 -0.03 0.38 -0.51 4.01 3.47 2gx1A5 GLY 17 HA3 -0.14 0.00 0.45 -0.51 4.01 3.80 2gx1A5 TRP 18 H 0.07 0.32 0.25 -0.55 7.97 8.06 2gx1A5 TRP 18 HA -0.02 0.12 0.49 -0.75 4.62 4.46 2gx1A5 TRP 18 HB2 -0.02 -0.11 -0.18 -0.04 3.23 2.89 2gx1A5 TRP 18 HB3 -0.01 -0.03 -0.08 -0.04 3.23 3.07 2gx1A5 TRP 18 HD1 -0.01 -0.03 0.12 -0.04 7.22 7.27 2gx1A5 TRP 18 HE1 -0.01 -0.07 0.04 -0.04 10.20 10.12 2gx1A5 TRP 18 HE3 -0.01 -0.05 -0.09 -0.04 7.59 7.39 2gx1A5 TRP 18 HZ2 -0.01 -0.03 0.01 -0.04 7.44 7.38 2gx1A5 TRP 18 HZ3 -0.01 -0.03 -0.02 -0.04 7.13 7.02 2gx1A5 TRP 18 HH2 -0.01 -0.03 -0.00 -0.04 7.19 7.11 2gx1A5 ASN 19 H 0.26 0.36 0.15 -0.55 8.53 8.75 2gx1A5 ASN 19 HA 0.10 0.06 0.46 -0.75 4.76 4.62 2gx1A5 ASN 19 HB2 0.07 0.10 -0.58 -0.04 2.88 2.42 2gx1A5 ASN 19 HB3 0.07 -0.03 -0.13 -0.04 2.79 2.66 2gx1A5 ASN 19 HD21 0.07 -0.06 0.07 -0.04 7.03 7.07 2gx1A5 ASN 19 HD22 0.07 0.08 -0.05 -0.04 7.74 7.80 2gx1A5 ALA 20 H 0.06 0.11 -0.09 -0.55 8.40 7.94 2gx1A5 ALA 20 HA 0.05 0.15 0.91 -0.75 4.34 4.69 2gx1A5 ALA 20 HB3 0.03 -0.01 -0.42 -0.04 1.41 0.97 2gx1A5 CYS 21 H 0.04 0.10 -0.12 -0.55 8.50 7.97 2gx1A5 CYS 21 HA 0.04 0.28 0.15 -0.75 4.58 4.29 2gx1A5 CYS 21 HB2 0.04 0.12 -0.59 -0.04 2.97 2.50 2gx1A5 CYS 21 HB3 0.03 0.02 -0.22 -0.04 2.97 2.76 2gx1A5 ALA 22 H 0.02 0.49 0.29 -0.55 8.40 8.65 2gx1A5 ALA 22 HA 0.01 0.21 0.83 -0.75 4.34 4.63 2gx1A5 ALA 22 HB3 0.02 0.01 0.06 -0.04 1.41 1.46 2gx1A5 LEU 23 H 0.00 0.15 0.11 -0.55 8.37 8.08 2gx1A5 LEU 23 HA -0.02 0.17 0.54 -0.75 4.35 4.28 2gx1A5 LEU 23 HB2 -0.07 0.01 0.16 -0.04 1.64 1.70 2gx1A5 LEU 23 HB3 -0.02 0.04 0.12 -0.04 1.64 1.74 2gx1A5 LEU 23 HG 0.01 -0.08 0.06 -0.04 1.64 1.59 2gx1A5 LEU 23 HD13 0.04 0.00 0.02 -0.04 0.93 0.95 2gx1A5 LEU 23 HD23 0.03 0.01 0.01 -0.04 0.89 0.91 2gx1A5 GLY 24 H -0.02 0.53 -0.61 -0.55 8.43 7.78 2gx1A5 GLY 24 HA2 -0.02 0.08 0.22 -0.51 4.01 3.77 2gx1A5 GLY 24 HA3 -0.05 0.07 0.41 -0.51 4.01 3.92 2gx1A5 ILE 25 H -0.04 -0.02 -0.64 -0.55 8.25 7.00 2gx1A5 ILE 25 HA 0.02 0.07 0.45 -0.75 4.18 3.96 2gx1A5 ILE 25 HB -0.08 0.10 -0.25 -0.04 1.89 1.62 2gx1A5 ILE 25 HG12 -0.21 0.08 -0.85 -0.04 1.49 0.47 2gx1A5 ILE 25 HG13 -0.22 -0.13 -0.39 -0.04 1.21 0.44 2gx1A5 ILE 25 HG23 -0.08 0.06 -0.55 -0.04 0.93 0.32 2gx1A5 ILE 25 HD13 -1.02 -0.01 -0.14 -0.04 0.88 -0.33 2gx1A5 CYS 26 H 0.11 0.53 0.21 -0.55 8.50 8.80 2gx1A5 CYS 26 HA 0.07 0.11 0.24 -0.75 4.58 4.24 2gx1A5 CYS 26 HB2 0.11 0.18 0.56 -0.04 2.97 3.78 2gx1A5 CYS 26 HB3 0.07 -0.12 0.03 -0.04 2.97 2.91 2gx1A5 MET 27 H 0.07 0.66 0.25 -0.55 8.47 8.90 2gx1A5 MET 27 HA 0.14 0.12 0.77 -0.75 4.52 4.79 2gx1A5 MET 27 HB2 0.10 -0.06 -0.15 -0.04 2.15 2.00 2gx1A5 MET 27 HB3 0.13 0.00 0.05 -0.04 2.03 2.17 2gx1A5 MET 27 HG2 0.37 0.25 -0.16 -0.04 2.63 3.04 2gx1A5 MET 27 HG3 0.36 -0.02 -0.21 -0.04 2.56 2.66 2gx1A5 MET 27 HE3 0.14 -0.02 0.03 -0.04 2.10 2.21 2gx1A5 PRO 28 HA 0.04 0.10 0.43 -0.51 4.44 4.49 2gx1A5 PRO 28 HB2 0.02 0.06 0.21 -0.04 2.28 2.53 2gx1A5 PRO 28 HB3 0.03 0.04 0.13 -0.04 2.02 2.18 2gx1A5 PRO 28 HG2 0.03 0.06 0.10 -0.04 2.03 2.18 2gx1A5 PRO 28 HG3 0.03 0.04 0.11 -0.04 2.03 2.17 2gx1A5 PRO 28 HD2 0.05 0.09 0.27 -0.04 3.68 4.06 2gx1A5 PRO 28 HD3 0.07 0.13 0.18 -0.04 3.65 3.98 2gx1A5 ARG 29 H 0.04 0.60 0.21 -0.55 8.46 8.76 2gx1A5 ARG 29 HA 0.03 -0.01 -0.11 -0.75 4.34 3.50 2gx1A5 ARG 29 HB2 0.05 0.08 0.09 -0.04 1.90 2.07 2gx1A5 ARG 29 HB3 0.02 0.02 0.03 -0.04 1.80 1.82 2gx1A5 ARG 29 HG2 0.04 -0.05 -0.25 -0.04 1.67 1.37 2gx1A5 ARG 29 HG3 0.07 0.15 -0.19 -0.04 1.67 1.67 2gx1A5 ARG 29 HD2 -0.03 -0.01 -0.05 -0.04 3.22 3.09 2gx1A5 ARG 29 HD3 -0.08 0.01 -0.10 -0.04 3.22 3.01