============================================================================= 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 5.741 7.924 -3.685 -99.200 -91.000 TRP 7 1.040 -1.784 5.526 -6.906 -99.200 -91.000 TRP6 7 1.020 -3.814 5.624 -8.171 -99.200 -91.000 TRP 18 1.040 -2.448 -7.746 -0.361 -99.200 -91.000 TRP6 18 1.020 -3.112 -9.880 -1.221 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gx1A11 GLY 1 HA2 -0.04 -0.09 0.23 -0.51 4.01 3.59 2gx1A11 GLY 1 HA3 -0.03 -0.05 0.18 -0.51 4.01 3.60 2gx1A11 CYS 2 H -0.08 0.18 0.17 -0.55 8.50 8.22 2gx1A11 CYS 2 HA -0.05 0.07 0.48 -0.75 4.58 4.33 2gx1A11 CYS 2 HB2 -0.14 0.01 -0.07 -0.04 2.97 2.73 2gx1A11 CYS 2 HB3 -0.11 0.20 -0.10 -0.04 2.97 2.92 2gx1A11 LYS 3 H -0.10 0.45 0.27 -0.55 8.42 8.48 2gx1A11 LYS 3 HA -0.61 0.19 0.88 -0.75 4.32 4.02 2gx1A11 LYS 3 HB2 0.07 0.08 -0.07 -0.04 1.87 1.91 2gx1A11 LYS 3 HB3 0.43 -0.13 0.04 -0.04 1.79 2.09 2gx1A11 LYS 3 HG2 0.17 0.04 -0.39 -0.04 1.46 1.24 2gx1A11 LYS 3 HG3 0.11 0.04 -0.13 -0.04 1.46 1.44 2gx1A11 LYS 3 HD2 0.23 0.17 -0.23 -0.04 1.69 1.82 2gx1A11 LYS 3 HD3 0.67 -0.11 -0.13 -0.04 1.68 2.07 2gx1A11 LYS 3 HE2 0.21 -0.01 -0.06 -0.04 2.99 3.08 2gx1A11 LYS 3 HE3 0.32 0.00 -0.10 -0.04 2.99 3.17 2gx1A11 LEU 4 H -2.28 0.09 0.05 -0.55 8.37 5.69 2gx1A11 LEU 4 HA -0.43 0.10 0.64 -0.75 4.35 3.91 2gx1A11 LEU 4 HB2 -1.46 0.02 0.13 -0.04 1.64 0.29 2gx1A11 LEU 4 HB3 -0.23 -0.12 0.22 -0.04 1.64 1.47 2gx1A11 LEU 4 HG -0.29 0.04 0.03 -0.04 1.64 1.38 2gx1A11 LEU 4 HD13 -0.31 0.02 -0.05 -0.04 0.93 0.55 2gx1A11 LEU 4 HD23 -1.67 0.02 -0.06 -0.04 0.89 -0.85 2gx1A11 THR 5 H 0.03 0.07 0.13 -0.55 8.28 7.96 2gx1A11 THR 5 HA 0.09 0.24 0.78 -0.75 4.39 4.74 2gx1A11 THR 5 HB 0.20 -0.16 0.26 -0.04 4.32 4.59 2gx1A11 THR 5 HG23 0.24 -0.00 0.06 -0.04 1.22 1.48 2gx1A11 PHE 6 H 0.51 0.08 0.10 -0.55 8.34 8.47 2gx1A11 PHE 6 HA 0.13 0.11 0.31 -0.75 4.62 4.41 2gx1A11 PHE 6 HB2 0.15 -0.05 0.16 -0.04 3.15 3.37 2gx1A11 PHE 6 HB3 0.08 0.02 0.19 -0.04 3.06 3.31 2gx1A11 PHE 6 HD2 0.04 -0.01 -0.03 -0.04 7.28 7.24 2gx1A11 PHE 6 HE2 0.03 -0.00 -0.03 -0.04 7.38 7.33 2gx1A11 PHE 6 HZ 0.02 0.00 -0.02 -0.04 7.32 7.28 2gx1A11 TRP 7 H 0.44 0.45 -0.94 -0.55 7.97 7.38 2gx1A11 TRP 7 HA 0.03 0.14 0.73 -0.75 4.62 4.76 2gx1A11 TRP 7 HB2 0.01 0.07 -0.14 -0.04 3.23 3.13 2gx1A11 TRP 7 HB3 0.01 0.11 -0.10 -0.04 3.23 3.21 2gx1A11 TRP 7 HD1 0.09 -0.18 -0.55 -0.04 7.22 6.54 2gx1A11 TRP 7 HE1 0.05 0.04 -0.04 -0.04 10.20 10.20 2gx1A11 TRP 7 HE3 0.01 0.08 -0.00 -0.04 7.59 7.63 2gx1A11 TRP 7 HZ2 0.01 0.02 0.00 -0.04 7.44 7.44 2gx1A11 TRP 7 HZ3 0.00 0.07 0.02 -0.04 7.13 7.18 2gx1A11 TRP 7 HH2 0.00 0.04 0.01 -0.04 7.19 7.20 2gx1A11 LYS 8 H 0.00 0.12 0.09 -0.55 8.42 8.08 2gx1A11 LYS 8 HA -0.01 0.38 0.47 -0.75 4.32 4.41 2gx1A11 LYS 8 HB2 -0.02 -0.08 0.20 -0.04 1.87 1.93 2gx1A11 LYS 8 HB3 0.01 -0.02 0.12 -0.04 1.79 1.85 2gx1A11 LYS 8 HG2 -0.02 -0.06 0.04 -0.04 1.46 1.38 2gx1A11 LYS 8 HG3 -0.03 0.22 0.11 -0.04 1.46 1.73 2gx1A11 LYS 8 HD2 -0.06 0.04 0.02 -0.04 1.69 1.65 2gx1A11 LYS 8 HD3 -0.05 -0.06 0.06 -0.04 1.68 1.60 2gx1A11 LYS 8 HE2 -0.03 0.02 0.02 -0.04 2.99 2.96 2gx1A11 LYS 8 HE3 -0.04 -0.01 0.00 -0.04 2.99 2.91 2gx1A11 CYS 9 H 0.03 0.18 0.19 -0.55 8.50 8.34 2gx1A11 CYS 9 HA 0.06 0.14 0.77 -0.75 4.58 4.79 2gx1A11 CYS 9 HB2 0.07 -0.01 -0.11 -0.04 2.97 2.88 2gx1A11 CYS 9 HB3 0.06 0.04 -0.05 -0.04 2.97 2.98 2gx1A11 LYS 10 H 0.03 0.05 0.10 -0.55 8.42 8.04 2gx1A11 LYS 10 HA 0.01 0.23 0.81 -0.75 4.32 4.62 2gx1A11 LYS 10 HB2 0.02 -0.03 0.10 -0.04 1.87 1.92 2gx1A11 LYS 10 HB3 0.02 0.01 -0.03 -0.04 1.79 1.74 2gx1A11 LYS 10 HG2 0.01 0.09 -0.16 -0.04 1.46 1.36 2gx1A11 LYS 10 HG3 0.01 0.00 -0.07 -0.04 1.46 1.37 2gx1A11 LYS 10 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.62 2gx1A11 LYS 10 HD3 0.01 -0.01 -0.00 -0.04 1.68 1.63 2gx1A11 LYS 10 HE2 0.00 0.05 0.01 -0.04 2.99 3.02 2gx1A11 LYS 10 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 2gx1A11 ASN 11 H 0.03 0.04 0.15 -0.55 8.53 8.20 2gx1A11 ASN 11 HA 0.02 0.27 0.94 -0.75 4.76 5.23 2gx1A11 ASN 11 HB2 0.03 0.00 0.08 -0.04 2.88 2.95 2gx1A11 ASN 11 HB3 0.02 0.08 -0.02 -0.04 2.79 2.84 2gx1A11 ASN 11 HD21 0.05 -0.07 -0.13 -0.04 7.03 6.84 2gx1A11 ASN 11 HD22 0.04 0.18 -0.32 -0.04 7.74 7.60 2gx1A11 LYS 12 H 0.03 0.25 0.17 -0.55 8.42 8.32 2gx1A11 LYS 12 HA 0.05 -0.03 0.37 -0.75 4.32 3.95 2gx1A11 LYS 12 HB2 0.03 -0.06 0.20 -0.04 1.87 2.00 2gx1A11 LYS 12 HB3 0.04 0.01 0.15 -0.04 1.79 1.94 2gx1A11 LYS 12 HG2 0.06 -0.01 -0.13 -0.04 1.46 1.35 2gx1A11 LYS 12 HG3 0.08 0.40 0.34 -0.04 1.46 2.24 2gx1A11 LYS 12 HD2 0.02 -0.14 0.07 -0.04 1.69 1.61 2gx1A11 LYS 12 HD3 0.01 -0.02 0.00 -0.04 1.68 1.63 2gx1A11 LYS 12 HE2 0.02 -0.03 -0.12 -0.04 2.99 2.81 2gx1A11 LYS 12 HE3 0.04 -0.07 -0.53 -0.04 2.99 2.40 2gx1A11 LYS 13 H 0.07 -0.02 -0.48 -0.55 8.42 7.43 2gx1A11 LYS 13 HA 0.23 0.21 0.60 -0.75 4.32 4.60 2gx1A11 LYS 13 HB2 0.08 -0.02 -0.00 -0.04 1.87 1.89 2gx1A11 LYS 13 HB3 0.16 0.06 0.13 -0.04 1.79 2.10 2gx1A11 LYS 13 HG2 0.10 0.06 -0.11 -0.04 1.46 1.47 2gx1A11 LYS 13 HG3 0.06 -0.11 -0.00 -0.04 1.46 1.37 2gx1A11 LYS 13 HD2 0.08 0.03 0.01 -0.04 1.69 1.78 2gx1A11 LYS 13 HD3 0.05 0.02 -0.01 -0.04 1.68 1.70 2gx1A11 LYS 13 HE2 0.03 -0.06 0.00 -0.04 2.99 2.93 2gx1A11 LYS 13 HE3 0.03 0.02 0.00 -0.04 2.99 3.00 2gx1A11 GLU 14 H 0.05 0.35 -0.37 -0.55 8.60 8.08 2gx1A11 GLU 14 HA 0.00 0.24 0.75 -0.75 4.29 4.53 2gx1A11 GLU 14 HB2 0.02 0.02 0.12 -0.04 2.09 2.21 2gx1A11 GLU 14 HB3 0.03 -0.11 0.07 -0.04 1.99 1.94 2gx1A11 GLU 14 HG2 0.03 0.21 0.08 -0.04 2.34 2.63 2gx1A11 GLU 14 HG3 0.02 0.09 -0.38 -0.04 2.34 2.03 2gx1A11 CYS 15 H 0.02 0.12 -0.20 -0.55 8.50 7.89 2gx1A11 CYS 15 HA -0.09 -0.02 0.53 -0.75 4.58 4.25 2gx1A11 CYS 15 HB2 0.00 -0.07 -0.16 -0.04 2.97 2.70 2gx1A11 CYS 15 HB3 -0.04 0.25 0.01 -0.04 2.97 3.15 2gx1A11 CYS 16 H -0.23 1.10 0.32 -0.55 8.50 9.15 2gx1A11 CYS 16 HA -0.26 0.08 0.28 -0.75 4.58 3.93 2gx1A11 CYS 16 HB2 -0.27 -0.11 0.06 -0.04 2.97 2.61 2gx1A11 CYS 16 HB3 -0.22 -0.03 -0.05 -0.04 2.97 2.62 2gx1A11 GLY 17 H -0.17 0.09 -0.11 -0.55 8.43 7.69 2gx1A11 GLY 17 HA2 -0.13 0.10 0.58 -0.51 4.01 4.04 2gx1A11 GLY 17 HA3 -0.07 -0.05 0.24 -0.51 4.01 3.62 2gx1A11 TRP 18 H -0.13 0.22 0.10 -0.55 7.97 7.61 2gx1A11 TRP 18 HA -0.02 0.11 0.27 -0.75 4.62 4.22 2gx1A11 TRP 18 HB2 -0.02 -0.08 0.16 -0.04 3.23 3.25 2gx1A11 TRP 18 HB3 -0.01 -0.01 0.12 -0.04 3.23 3.28 2gx1A11 TRP 18 HD1 -0.02 0.09 0.05 -0.04 7.22 7.30 2gx1A11 TRP 18 HE1 -0.01 -0.02 0.03 -0.04 10.20 10.16 2gx1A11 TRP 18 HE3 -0.01 -0.04 0.05 -0.04 7.59 7.55 2gx1A11 TRP 18 HZ2 -0.01 -0.01 0.02 -0.04 7.44 7.40 2gx1A11 TRP 18 HZ3 -0.01 -0.04 0.02 -0.04 7.13 7.07 2gx1A11 TRP 18 HH2 -0.01 -0.03 0.02 -0.04 7.19 7.13 2gx1A11 ASN 19 H 0.14 0.09 0.16 -0.55 8.53 8.38 2gx1A11 ASN 19 HA 0.09 0.11 0.78 -0.75 4.76 4.99 2gx1A11 ASN 19 HB2 0.05 0.28 0.01 -0.04 2.88 3.18 2gx1A11 ASN 19 HB3 0.06 -0.14 -0.12 -0.04 2.79 2.54 2gx1A11 ASN 19 HD21 0.08 0.25 -0.48 -0.04 7.03 6.83 2gx1A11 ASN 19 HD22 0.08 -0.02 0.06 -0.04 7.74 7.82 2gx1A11 ALA 20 H 0.05 0.09 -0.22 -0.55 8.40 7.78 2gx1A11 ALA 20 HA 0.05 0.20 0.90 -0.75 4.34 4.73 2gx1A11 ALA 20 HB3 0.03 -0.01 -0.30 -0.04 1.41 1.09 2gx1A11 CYS 21 H 0.03 0.12 0.01 -0.55 8.50 8.11 2gx1A11 CYS 21 HA 0.01 0.31 0.24 -0.75 4.58 4.38 2gx1A11 CYS 21 HB2 0.03 -0.08 -0.49 -0.04 2.97 2.39 2gx1A11 CYS 21 HB3 0.01 0.07 -0.10 -0.04 2.97 2.91 2gx1A11 ALA 22 H -0.01 0.47 0.27 -0.55 8.40 8.58 2gx1A11 ALA 22 HA -0.00 0.22 0.86 -0.75 4.34 4.67 2gx1A11 ALA 22 HB3 0.00 0.01 0.08 -0.04 1.41 1.47 2gx1A11 LEU 23 H -0.04 0.14 0.12 -0.55 8.37 8.04 2gx1A11 LEU 23 HA -0.03 0.13 0.45 -0.75 4.35 4.14 2gx1A11 LEU 23 HB2 -0.09 -0.03 0.15 -0.04 1.64 1.62 2gx1A11 LEU 23 HB3 -0.08 0.05 0.19 -0.04 1.64 1.76 2gx1A11 LEU 23 HG -0.00 0.04 0.04 -0.04 1.64 1.68 2gx1A11 LEU 23 HD13 -0.00 0.01 -0.09 -0.04 0.93 0.81 2gx1A11 LEU 23 HD23 0.03 0.00 0.04 -0.04 0.89 0.91 2gx1A11 GLY 24 H -0.04 0.73 -0.37 -0.55 8.43 8.21 2gx1A11 GLY 24 HA2 -0.03 0.08 0.25 -0.51 4.01 3.80 2gx1A11 GLY 24 HA3 -0.06 0.05 0.40 -0.51 4.01 3.89 2gx1A11 ILE 25 H -0.09 -0.02 -0.71 -0.55 8.25 6.88 2gx1A11 ILE 25 HA -0.03 0.09 0.50 -0.75 4.18 3.99 2gx1A11 ILE 25 HB -0.28 0.09 -0.23 -0.04 1.89 1.42 2gx1A11 ILE 25 HG12 -0.28 0.12 -0.75 -0.04 1.49 0.53 2gx1A11 ILE 25 HG13 -0.37 -0.16 -0.35 -0.04 1.21 0.29 2gx1A11 ILE 25 HG23 -0.14 0.06 -0.59 -0.04 0.93 0.22 2gx1A11 ILE 25 HD13 -1.42 -0.01 -0.14 -0.04 0.88 -0.73 2gx1A11 CYS 26 H 0.04 0.47 0.19 -0.55 8.50 8.65 2gx1A11 CYS 26 HA 0.03 0.09 0.17 -0.75 4.58 4.11 2gx1A11 CYS 26 HB2 0.07 0.16 0.52 -0.04 2.97 3.67 2gx1A11 CYS 26 HB3 0.04 -0.06 0.02 -0.04 2.97 2.93 2gx1A11 MET 27 H 0.03 0.77 0.26 -0.55 8.47 8.99 2gx1A11 MET 27 HA 0.11 0.14 0.85 -0.75 4.52 4.87 2gx1A11 MET 27 HB2 0.01 -0.06 -0.06 -0.04 2.15 2.00 2gx1A11 MET 27 HB3 0.09 -0.00 0.04 -0.04 2.03 2.12 2gx1A11 MET 27 HG2 0.17 0.22 -0.48 -0.04 2.63 2.50 2gx1A11 MET 27 HG3 0.05 -0.02 -0.20 -0.04 2.56 2.35 2gx1A11 MET 27 HE3 0.24 -0.00 -0.04 -0.04 2.10 2.26 2gx1A11 PRO 28 HA 0.04 0.10 0.45 -0.51 4.44 4.52 2gx1A11 PRO 28 HB2 0.02 0.06 0.20 -0.04 2.28 2.52 2gx1A11 PRO 28 HB3 0.03 0.04 0.14 -0.04 2.02 2.19 2gx1A11 PRO 28 HG2 0.02 0.06 0.11 -0.04 2.03 2.18 2gx1A11 PRO 28 HG3 0.02 0.04 0.12 -0.04 2.03 2.17 2gx1A11 PRO 28 HD2 0.02 0.08 0.27 -0.04 3.68 4.01 2gx1A11 PRO 28 HD3 0.04 0.12 0.19 -0.04 3.65 3.96 2gx1A11 ARG 29 H 0.05 0.54 0.27 -0.55 8.46 8.76 2gx1A11 ARG 29 HA 0.04 -0.01 -0.05 -0.75 4.34 3.57 2gx1A11 ARG 29 HB2 0.05 0.13 0.06 -0.04 1.90 2.09 2gx1A11 ARG 29 HB3 0.06 0.03 0.16 -0.04 1.80 2.01 2gx1A11 ARG 29 HG2 0.04 0.03 0.07 -0.04 1.67 1.77 2gx1A11 ARG 29 HG3 0.03 -0.10 0.03 -0.04 1.67 1.59 2gx1A11 ARG 29 HD2 0.01 -0.02 -0.02 -0.04 3.22 3.16 2gx1A11 ARG 29 HD3 0.03 0.06 0.02 -0.04 3.22 3.29