============================================================================= 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 5.527 7.817 -3.768 -99.200 -91.000 TRP 7 1.040 -1.806 5.515 -6.943 -99.200 -91.000 TRP6 7 1.020 -3.773 5.671 -8.297 -99.200 -91.000 TRP 18 1.040 -2.712 -7.727 -1.089 -99.200 -91.000 TRP6 18 1.020 -3.018 -10.023 -1.712 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gx1A6 GLY 1 HA2 0.02 -0.05 0.14 -0.51 4.01 3.60 2gx1A6 GLY 1 HA3 -0.00 -0.11 0.22 -0.51 4.01 3.61 2gx1A6 CYS 2 H -0.04 -0.01 0.10 -0.55 8.50 8.00 2gx1A6 CYS 2 HA -0.01 0.17 0.48 -0.75 4.58 4.46 2gx1A6 CYS 2 HB2 -0.08 0.02 0.06 -0.04 2.97 2.93 2gx1A6 CYS 2 HB3 -0.05 -0.01 0.11 -0.04 2.97 2.98 2gx1A6 LYS 3 H -0.05 0.35 0.34 -0.55 8.42 8.51 2gx1A6 LYS 3 HA -0.56 0.22 0.87 -0.75 4.32 4.09 2gx1A6 LYS 3 HB2 0.13 0.05 -0.02 -0.04 1.87 1.99 2gx1A6 LYS 3 HB3 0.57 -0.12 0.07 -0.04 1.79 2.27 2gx1A6 LYS 3 HG2 0.23 0.20 -0.33 -0.04 1.46 1.52 2gx1A6 LYS 3 HG3 0.12 0.02 -0.05 -0.04 1.46 1.51 2gx1A6 LYS 3 HD2 0.24 0.09 -0.18 -0.04 1.69 1.79 2gx1A6 LYS 3 HD3 0.56 -0.10 -0.09 -0.04 1.68 2.00 2gx1A6 LYS 3 HE2 0.15 -0.05 -0.03 -0.04 2.99 3.02 2gx1A6 LYS 3 HE3 0.21 0.12 -0.05 -0.04 2.99 3.23 2gx1A6 LEU 4 H -2.20 0.12 0.07 -0.55 8.37 5.81 2gx1A6 LEU 4 HA -0.40 0.08 0.58 -0.75 4.35 3.85 2gx1A6 LEU 4 HB2 -1.84 0.05 0.08 -0.04 1.64 -0.12 2gx1A6 LEU 4 HB3 -0.27 -0.18 0.18 -0.04 1.64 1.34 2gx1A6 LEU 4 HG -0.29 0.01 0.03 -0.04 1.64 1.35 2gx1A6 LEU 4 HD13 -0.67 0.02 -0.23 -0.04 0.93 0.01 2gx1A6 LEU 4 HD23 -0.37 0.02 0.00 -0.04 0.89 0.50 2gx1A6 THR 5 H -0.04 0.10 0.12 -0.55 8.28 7.91 2gx1A6 THR 5 HA 0.10 0.09 0.46 -0.75 4.39 4.29 2gx1A6 THR 5 HB 0.15 -0.14 0.24 -0.04 4.32 4.53 2gx1A6 THR 5 HG23 0.21 0.01 0.00 -0.04 1.22 1.40 2gx1A6 PHE 6 H 0.47 0.06 0.03 -0.55 8.34 8.35 2gx1A6 PHE 6 HA 0.14 0.11 0.35 -0.75 4.62 4.46 2gx1A6 PHE 6 HB2 0.16 -0.05 0.14 -0.04 3.15 3.36 2gx1A6 PHE 6 HB3 0.11 0.01 0.18 -0.04 3.06 3.32 2gx1A6 PHE 6 HD2 0.05 0.02 -0.05 -0.04 7.28 7.26 2gx1A6 PHE 6 HE2 0.03 -0.01 -0.04 -0.04 7.38 7.32 2gx1A6 PHE 6 HZ 0.02 0.00 -0.02 -0.04 7.32 7.28 2gx1A6 TRP 7 H 0.45 0.51 -0.87 -0.55 7.97 7.51 2gx1A6 TRP 7 HA 0.01 0.14 0.80 -0.75 4.62 4.81 2gx1A6 TRP 7 HB2 0.03 0.18 -0.06 -0.04 3.23 3.34 2gx1A6 TRP 7 HB3 0.01 0.11 -0.06 -0.04 3.23 3.25 2gx1A6 TRP 7 HD1 0.10 -0.23 -0.80 -0.04 7.22 6.26 2gx1A6 TRP 7 HE1 0.05 0.02 -0.09 -0.04 10.20 10.14 2gx1A6 TRP 7 HE3 0.01 0.11 0.00 -0.04 7.59 7.67 2gx1A6 TRP 7 HZ2 0.02 0.00 -0.01 -0.04 7.44 7.41 2gx1A6 TRP 7 HZ3 0.01 0.11 -0.01 -0.04 7.13 7.20 2gx1A6 TRP 7 HH2 0.01 0.03 -0.00 -0.04 7.19 7.18 2gx1A6 LYS 8 H -0.04 0.13 0.09 -0.55 8.42 8.04 2gx1A6 LYS 8 HA -0.03 0.44 0.51 -0.75 4.32 4.48 2gx1A6 LYS 8 HB2 -0.06 -0.07 0.20 -0.04 1.87 1.90 2gx1A6 LYS 8 HB3 -0.01 -0.03 0.15 -0.04 1.79 1.86 2gx1A6 LYS 8 HG2 -0.04 -0.07 0.05 -0.04 1.46 1.35 2gx1A6 LYS 8 HG3 -0.04 0.17 0.11 -0.04 1.46 1.66 2gx1A6 LYS 8 HD2 -0.12 0.12 0.04 -0.04 1.69 1.70 2gx1A6 LYS 8 HD3 -0.10 -0.07 0.07 -0.04 1.68 1.54 2gx1A6 LYS 8 HE2 -0.06 -0.00 0.04 -0.04 2.99 2.93 2gx1A6 LYS 8 HE3 -0.09 -0.02 0.01 -0.04 2.99 2.86 2gx1A6 CYS 9 H 0.03 0.09 0.13 -0.55 8.50 8.20 2gx1A6 CYS 9 HA 0.06 0.18 0.83 -0.75 4.58 4.90 2gx1A6 CYS 9 HB2 0.06 -0.13 0.04 -0.04 2.97 2.89 2gx1A6 CYS 9 HB3 0.09 0.14 -0.07 -0.04 2.97 3.09 2gx1A6 LYS 10 H 0.04 0.02 0.14 -0.55 8.42 8.06 2gx1A6 LYS 10 HA 0.01 0.24 0.85 -0.75 4.32 4.66 2gx1A6 LYS 10 HB2 0.01 0.01 0.03 -0.04 1.87 1.88 2gx1A6 LYS 10 HB3 0.02 0.06 -0.09 -0.04 1.79 1.74 2gx1A6 LYS 10 HG2 0.03 -0.04 0.13 -0.04 1.46 1.54 2gx1A6 LYS 10 HG3 0.02 -0.00 -0.01 -0.04 1.46 1.42 2gx1A6 LYS 10 HD2 0.02 0.04 -0.03 -0.04 1.69 1.68 2gx1A6 LYS 10 HD3 0.02 0.02 -0.01 -0.04 1.68 1.67 2gx1A6 LYS 10 HE2 0.01 -0.03 -0.06 -0.04 2.99 2.87 2gx1A6 LYS 10 HE3 0.01 0.02 -0.03 -0.04 2.99 2.95 2gx1A6 ASN 11 H 0.03 0.00 0.18 -0.55 8.53 8.20 2gx1A6 ASN 11 HA 0.02 0.28 0.92 -0.75 4.76 5.23 2gx1A6 ASN 11 HB2 0.02 -0.03 0.08 -0.04 2.88 2.91 2gx1A6 ASN 11 HB3 0.02 0.10 -0.05 -0.04 2.79 2.82 2gx1A6 ASN 11 HD21 0.04 -0.08 -0.21 -0.04 7.03 6.74 2gx1A6 ASN 11 HD22 0.05 0.18 -0.43 -0.04 7.74 7.50 2gx1A6 LYS 12 H 0.02 0.26 0.18 -0.55 8.42 8.33 2gx1A6 LYS 12 HA 0.05 -0.03 0.38 -0.75 4.32 3.97 2gx1A6 LYS 12 HB2 0.04 0.49 0.35 -0.04 1.87 2.72 2gx1A6 LYS 12 HB3 0.02 -0.05 0.24 -0.04 1.79 1.96 2gx1A6 LYS 12 HG2 0.00 -0.06 0.14 -0.04 1.46 1.50 2gx1A6 LYS 12 HG3 0.01 0.07 -0.14 -0.04 1.46 1.36 2gx1A6 LYS 12 HD2 -0.05 -0.01 -0.00 -0.04 1.69 1.60 2gx1A6 LYS 12 HD3 -0.02 0.11 -0.02 -0.04 1.68 1.70 2gx1A6 LYS 12 HE2 0.01 -0.05 0.07 -0.04 2.99 2.97 2gx1A6 LYS 12 HE3 -0.01 -0.00 0.04 -0.04 2.99 2.98 2gx1A6 LYS 13 H 0.04 0.01 -0.28 -0.55 8.42 7.64 2gx1A6 LYS 13 HA 0.19 0.23 0.53 -0.75 4.32 4.52 2gx1A6 LYS 13 HB2 0.04 -0.06 0.03 -0.04 1.87 1.83 2gx1A6 LYS 13 HB3 0.09 0.05 0.12 -0.04 1.79 2.01 2gx1A6 LYS 13 HG2 -0.02 -0.00 -0.13 -0.04 1.46 1.27 2gx1A6 LYS 13 HG3 -0.03 -0.02 0.00 -0.04 1.46 1.37 2gx1A6 LYS 13 HD2 -0.05 -0.01 0.01 -0.04 1.69 1.60 2gx1A6 LYS 13 HD3 0.08 0.06 0.03 -0.04 1.68 1.81 2gx1A6 LYS 13 HE2 -0.77 0.01 0.00 -0.04 2.99 2.20 2gx1A6 LYS 13 HE3 -0.36 0.01 -0.04 -0.04 2.99 2.56 2gx1A6 GLU 14 H 0.07 0.29 -0.66 -0.55 8.60 7.75 2gx1A6 GLU 14 HA 0.05 0.13 0.60 -0.75 4.29 4.32 2gx1A6 GLU 14 HB2 0.05 -0.04 0.09 -0.04 2.09 2.15 2gx1A6 GLU 14 HB3 0.05 0.25 0.19 -0.04 1.99 2.44 2gx1A6 GLU 14 HG2 0.06 -0.21 0.07 -0.04 2.34 2.22 2gx1A6 GLU 14 HG3 0.06 0.10 -0.44 -0.04 2.34 2.02 2gx1A6 CYS 15 H 0.07 0.13 -0.16 -0.55 8.50 7.99 2gx1A6 CYS 15 HA -0.04 -0.09 0.79 -0.75 4.58 4.48 2gx1A6 CYS 15 HB2 -0.04 -0.05 -0.16 -0.04 2.97 2.67 2gx1A6 CYS 15 HB3 0.02 0.07 -0.06 -0.04 2.97 2.97 2gx1A6 CYS 16 H -0.16 0.43 0.17 -0.55 8.50 8.38 2gx1A6 CYS 16 HA -0.18 0.04 0.28 -0.75 4.58 3.97 2gx1A6 CYS 16 HB2 -0.23 0.06 0.02 -0.04 2.97 2.78 2gx1A6 CYS 16 HB3 -0.23 -0.03 -0.06 -0.04 2.97 2.61 2gx1A6 GLY 17 H -0.17 0.08 -0.16 -0.55 8.43 7.63 2gx1A6 GLY 17 HA2 -0.20 0.02 0.39 -0.51 4.01 3.71 2gx1A6 GLY 17 HA3 -0.09 -0.06 0.23 -0.51 4.01 3.58 2gx1A6 TRP 18 H -0.19 0.12 0.23 -0.55 7.97 7.59 2gx1A6 TRP 18 HA -0.01 0.13 0.34 -0.75 4.62 4.32 2gx1A6 TRP 18 HB2 -0.01 -0.08 0.22 -0.04 3.23 3.31 2gx1A6 TRP 18 HB3 -0.01 -0.03 0.12 -0.04 3.23 3.27 2gx1A6 TRP 18 HD1 -0.01 0.11 0.03 -0.04 7.22 7.30 2gx1A6 TRP 18 HE1 -0.01 -0.01 0.03 -0.04 10.20 10.17 2gx1A6 TRP 18 HE3 -0.01 -0.03 0.06 -0.04 7.59 7.56 2gx1A6 TRP 18 HZ2 -0.01 -0.01 0.02 -0.04 7.44 7.40 2gx1A6 TRP 18 HZ3 -0.01 -0.03 0.02 -0.04 7.13 7.08 2gx1A6 TRP 18 HH2 -0.01 -0.02 0.02 -0.04 7.19 7.13 2gx1A6 ASN 19 H 0.17 0.29 0.30 -0.55 8.53 8.74 2gx1A6 ASN 19 HA 0.10 0.11 0.73 -0.75 4.76 4.94 2gx1A6 ASN 19 HB2 0.07 0.31 -0.05 -0.04 2.88 3.17 2gx1A6 ASN 19 HB3 0.08 -0.14 -0.09 -0.04 2.79 2.61 2gx1A6 ASN 19 HD21 0.10 0.04 -0.72 -0.04 7.03 6.42 2gx1A6 ASN 19 HD22 0.08 0.06 -0.01 -0.04 7.74 7.83 2gx1A6 ALA 20 H 0.07 0.12 -0.18 -0.55 8.40 7.86 2gx1A6 ALA 20 HA 0.04 0.15 0.91 -0.75 4.34 4.68 2gx1A6 ALA 20 HB3 0.04 -0.04 -0.27 -0.04 1.41 1.10 2gx1A6 CYS 21 H 0.04 0.08 -0.04 -0.55 8.50 8.02 2gx1A6 CYS 21 HA 0.04 0.28 0.14 -0.75 4.58 4.28 2gx1A6 CYS 21 HB2 0.04 0.03 -0.66 -0.04 2.97 2.34 2gx1A6 CYS 21 HB3 0.02 0.06 -0.31 -0.04 2.97 2.71 2gx1A6 ALA 22 H 0.03 0.53 0.32 -0.55 8.40 8.72 2gx1A6 ALA 22 HA 0.01 0.22 0.90 -0.75 4.34 4.72 2gx1A6 ALA 22 HB3 0.03 0.01 0.04 -0.04 1.41 1.44 2gx1A6 LEU 23 H 0.01 0.16 0.13 -0.55 8.37 8.12 2gx1A6 LEU 23 HA -0.01 0.18 0.59 -0.75 4.35 4.35 2gx1A6 LEU 23 HB2 -0.04 0.01 0.16 -0.04 1.64 1.73 2gx1A6 LEU 23 HB3 0.00 0.05 0.13 -0.04 1.64 1.78 2gx1A6 LEU 23 HG 0.05 -0.05 0.11 -0.04 1.64 1.71 2gx1A6 LEU 23 HD13 0.09 0.01 0.01 -0.04 0.93 1.00 2gx1A6 LEU 23 HD23 0.03 0.02 -0.11 -0.04 0.89 0.78 2gx1A6 GLY 24 H -0.02 0.49 -0.59 -0.55 8.43 7.76 2gx1A6 GLY 24 HA2 -0.03 0.09 0.24 -0.51 4.01 3.79 2gx1A6 GLY 24 HA3 -0.07 0.07 0.41 -0.51 4.01 3.92 2gx1A6 ILE 25 H -0.05 -0.03 -0.66 -0.55 8.25 6.96 2gx1A6 ILE 25 HA -0.01 0.06 0.43 -0.75 4.18 3.90 2gx1A6 ILE 25 HB -0.16 0.09 -0.24 -0.04 1.89 1.54 2gx1A6 ILE 25 HG12 -0.27 0.06 -0.86 -0.04 1.49 0.37 2gx1A6 ILE 25 HG13 -0.27 -0.11 -0.34 -0.04 1.21 0.45 2gx1A6 ILE 25 HG23 -0.17 0.06 -0.55 -0.04 0.93 0.23 2gx1A6 ILE 25 HD13 -1.34 -0.03 -0.12 -0.04 0.88 -0.65 2gx1A6 CYS 26 H 0.10 0.52 0.22 -0.55 8.50 8.79 2gx1A6 CYS 26 HA 0.07 0.07 0.11 -0.75 4.58 4.08 2gx1A6 CYS 26 HB2 0.11 0.33 0.43 -0.04 2.97 3.80 2gx1A6 CYS 26 HB3 0.09 -0.09 -0.03 -0.04 2.97 2.89 2gx1A6 MET 27 H 0.08 0.83 0.29 -0.55 8.47 9.12 2gx1A6 MET 27 HA 0.14 0.11 0.74 -0.75 4.52 4.75 2gx1A6 MET 27 HB2 0.12 -0.08 -0.09 -0.04 2.15 2.06 2gx1A6 MET 27 HB3 0.14 0.00 0.01 -0.04 2.03 2.14 2gx1A6 MET 27 HG2 0.39 0.27 -0.12 -0.04 2.63 3.13 2gx1A6 MET 27 HG3 0.39 -0.04 -0.25 -0.04 2.56 2.63 2gx1A6 MET 27 HE3 0.09 -0.01 0.02 -0.04 2.10 2.17 2gx1A6 PRO 28 HA 0.05 0.12 0.45 -0.51 4.44 4.55 2gx1A6 PRO 28 HB2 0.03 0.06 0.20 -0.04 2.28 2.53 2gx1A6 PRO 28 HB3 0.04 0.03 0.12 -0.04 2.02 2.17 2gx1A6 PRO 28 HG2 0.04 0.04 0.07 -0.04 2.03 2.13 2gx1A6 PRO 28 HG3 0.04 0.02 0.10 -0.04 2.03 2.15 2gx1A6 PRO 28 HD2 0.06 0.16 0.29 -0.04 3.68 4.15 2gx1A6 PRO 28 HD3 0.08 0.10 0.19 -0.04 3.65 3.97 2gx1A6 ARG 29 H 0.05 0.48 0.19 -0.55 8.46 8.63 2gx1A6 ARG 29 HA 0.04 0.06 0.05 -0.75 4.34 3.73 2gx1A6 ARG 29 HB2 0.06 0.15 0.07 -0.04 1.90 2.14 2gx1A6 ARG 29 HB3 0.06 -0.07 0.09 -0.04 1.80 1.85 2gx1A6 ARG 29 HG2 0.04 -0.06 0.07 -0.04 1.67 1.68 2gx1A6 ARG 29 HG3 0.05 0.02 0.04 -0.04 1.67 1.74 2gx1A6 ARG 29 HD2 0.05 -0.00 0.04 -0.04 3.22 3.26 2gx1A6 ARG 29 HD3 0.05 0.13 0.14 -0.04 3.22 3.50