============================================================================= 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 6.007 7.215 -3.479 -99.200 -91.000 TRP 7 1.040 -1.553 5.403 -6.984 -99.200 -91.000 TRP6 7 1.020 -3.448 5.476 -8.443 -99.200 -91.000 TRP 18 1.040 -2.862 -7.670 -0.701 -99.200 -91.000 TRP6 18 1.020 -3.037 -9.963 -1.373 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gx1A17 GLY 1 HA2 0.00 -0.05 0.15 -0.51 4.01 3.60 2gx1A17 GLY 1 HA3 0.02 -0.08 0.20 -0.51 4.01 3.64 2gx1A17 CYS 2 H -0.01 0.13 0.16 -0.55 8.50 8.23 2gx1A17 CYS 2 HA -0.01 0.47 0.77 -0.75 4.58 5.05 2gx1A17 CYS 2 HB2 -0.09 0.03 0.02 -0.04 2.97 2.89 2gx1A17 CYS 2 HB3 -0.05 0.09 -0.37 -0.04 2.97 2.60 2gx1A17 LYS 3 H -0.07 0.44 0.31 -0.55 8.42 8.54 2gx1A17 LYS 3 HA -0.42 0.19 0.88 -0.75 4.32 4.21 2gx1A17 LYS 3 HB2 0.09 0.09 -0.08 -0.04 1.87 1.93 2gx1A17 LYS 3 HB3 0.38 -0.15 0.06 -0.04 1.79 2.03 2gx1A17 LYS 3 HG2 0.38 0.00 -0.15 -0.04 1.46 1.65 2gx1A17 LYS 3 HG3 0.10 -0.08 -0.51 -0.04 1.46 0.93 2gx1A17 LYS 3 HD2 0.13 -0.08 -0.15 -0.04 1.69 1.55 2gx1A17 LYS 3 HD3 0.28 0.09 -0.33 -0.04 1.68 1.67 2gx1A17 LYS 3 HE2 0.19 -0.06 -0.09 -0.04 2.99 2.99 2gx1A17 LYS 3 HE3 0.12 -0.03 -0.11 -0.04 2.99 2.93 2gx1A17 LEU 4 H -1.88 0.09 0.04 -0.55 8.37 6.07 2gx1A17 LEU 4 HA -0.46 0.14 0.68 -0.75 4.35 3.96 2gx1A17 LEU 4 HB2 -1.95 0.02 0.12 -0.04 1.64 -0.21 2gx1A17 LEU 4 HB3 -0.34 -0.12 0.21 -0.04 1.64 1.34 2gx1A17 LEU 4 HG -0.42 0.03 0.02 -0.04 1.64 1.23 2gx1A17 LEU 4 HD13 -0.33 0.02 -0.04 -0.04 0.93 0.54 2gx1A17 LEU 4 HD23 -1.66 0.01 -0.14 -0.04 0.89 -0.95 2gx1A17 THR 5 H -0.07 0.08 0.09 -0.55 8.28 7.84 2gx1A17 THR 5 HA -0.04 0.15 0.66 -0.75 4.39 4.41 2gx1A17 THR 5 HB -0.10 -0.13 0.24 -0.04 4.32 4.28 2gx1A17 THR 5 HG23 -0.17 0.04 -0.10 -0.04 1.22 0.96 2gx1A17 PHE 6 H 0.26 0.08 0.11 -0.55 8.34 8.24 2gx1A17 PHE 6 HA 0.13 0.13 0.36 -0.75 4.62 4.48 2gx1A17 PHE 6 HB2 0.15 -0.05 0.17 -0.04 3.15 3.38 2gx1A17 PHE 6 HB3 0.06 0.02 0.22 -0.04 3.06 3.32 2gx1A17 PHE 6 HD2 0.06 -0.00 -0.02 -0.04 7.28 7.28 2gx1A17 PHE 6 HE2 0.03 -0.01 -0.03 -0.04 7.38 7.33 2gx1A17 PHE 6 HZ 0.03 -0.01 -0.01 -0.04 7.32 7.29 2gx1A17 TRP 7 H 0.51 0.55 -0.87 -0.55 7.97 7.61 2gx1A17 TRP 7 HA 0.07 0.14 0.73 -0.75 4.62 4.80 2gx1A17 TRP 7 HB2 0.04 0.06 -0.11 -0.04 3.23 3.18 2gx1A17 TRP 7 HB3 0.04 0.12 -0.08 -0.04 3.23 3.27 2gx1A17 TRP 7 HD1 0.08 -0.18 -0.59 -0.04 7.22 6.49 2gx1A17 TRP 7 HE1 0.04 0.03 -0.05 -0.04 10.20 10.18 2gx1A17 TRP 7 HE3 0.02 0.09 0.01 -0.04 7.59 7.66 2gx1A17 TRP 7 HZ2 0.01 0.02 -0.00 -0.04 7.44 7.43 2gx1A17 TRP 7 HZ3 0.01 0.07 0.02 -0.04 7.13 7.19 2gx1A17 TRP 7 HH2 0.01 0.03 0.01 -0.04 7.19 7.20 2gx1A17 LYS 8 H 0.07 0.14 0.05 -0.55 8.42 8.13 2gx1A17 LYS 8 HA 0.10 0.19 0.39 -0.75 4.32 4.24 2gx1A17 LYS 8 HB2 0.03 -0.08 0.15 -0.04 1.87 1.93 2gx1A17 LYS 8 HB3 0.05 0.02 0.05 -0.04 1.79 1.87 2gx1A17 LYS 8 HG2 0.01 -0.02 0.04 -0.04 1.46 1.44 2gx1A17 LYS 8 HG3 0.04 0.13 0.08 -0.04 1.46 1.67 2gx1A17 LYS 8 HD2 -0.01 0.04 0.03 -0.04 1.69 1.71 2gx1A17 LYS 8 HD3 -0.04 -0.06 0.11 -0.04 1.68 1.65 2gx1A17 LYS 8 HE2 -0.03 0.01 0.02 -0.04 2.99 2.96 2gx1A17 LYS 8 HE3 -0.06 -0.01 0.03 -0.04 2.99 2.90 2gx1A17 CYS 9 H 0.12 0.14 0.23 -0.55 8.50 8.44 2gx1A17 CYS 9 HA 0.10 0.14 0.84 -0.75 4.58 4.91 2gx1A17 CYS 9 HB2 0.10 -0.00 -0.04 -0.04 2.97 2.99 2gx1A17 CYS 9 HB3 0.12 -0.04 0.01 -0.04 2.97 3.01 2gx1A17 LYS 10 H 0.06 0.08 0.12 -0.55 8.42 8.12 2gx1A17 LYS 10 HA 0.04 0.19 0.72 -0.75 4.32 4.52 2gx1A17 LYS 10 HB2 0.04 0.01 0.09 -0.04 1.87 1.98 2gx1A17 LYS 10 HB3 0.04 -0.01 0.03 -0.04 1.79 1.81 2gx1A17 LYS 10 HG2 0.03 0.05 -0.02 -0.04 1.46 1.48 2gx1A17 LYS 10 HG3 0.03 0.00 -0.02 -0.04 1.46 1.43 2gx1A17 LYS 10 HD2 0.03 -0.02 -0.07 -0.04 1.69 1.58 2gx1A17 LYS 10 HD3 0.03 0.01 0.02 -0.04 1.68 1.69 2gx1A17 LYS 10 HE2 0.02 0.00 -0.02 -0.04 2.99 2.95 2gx1A17 LYS 10 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.94 2gx1A17 ASN 11 H 0.05 0.06 0.14 -0.55 8.53 8.23 2gx1A17 ASN 11 HA 0.03 0.27 0.90 -0.75 4.76 5.21 2gx1A17 ASN 11 HB2 0.02 0.08 0.07 -0.04 2.88 3.01 2gx1A17 ASN 11 HB3 0.03 0.02 0.01 -0.04 2.79 2.81 2gx1A17 ASN 11 HD21 0.05 0.06 -0.07 -0.04 7.03 7.02 2gx1A17 ASN 11 HD22 0.06 0.08 -0.35 -0.04 7.74 7.48 2gx1A17 LYS 12 H 0.03 0.22 0.16 -0.55 8.42 8.27 2gx1A17 LYS 12 HA 0.05 -0.00 0.38 -0.75 4.32 3.99 2gx1A17 LYS 12 HB2 0.03 0.22 0.21 -0.04 1.87 2.29 2gx1A17 LYS 12 HB3 0.02 -0.00 0.21 -0.04 1.79 1.98 2gx1A17 LYS 12 HG2 0.01 -0.27 0.14 -0.04 1.46 1.30 2gx1A17 LYS 12 HG3 -0.01 0.11 -0.08 -0.04 1.46 1.43 2gx1A17 LYS 12 HD2 -0.01 0.03 0.05 -0.04 1.69 1.71 2gx1A17 LYS 12 HD3 -0.00 -0.01 0.09 -0.04 1.68 1.71 2gx1A17 LYS 12 HE2 -0.04 -0.02 0.02 -0.04 2.99 2.91 2gx1A17 LYS 12 HE3 -0.06 0.04 -0.01 -0.04 2.99 2.92 2gx1A17 LYS 13 H 0.05 0.02 -0.21 -0.55 8.42 7.72 2gx1A17 LYS 13 HA 0.23 0.17 0.45 -0.75 4.32 4.42 2gx1A17 LYS 13 HB2 0.03 -0.10 0.08 -0.04 1.87 1.84 2gx1A17 LYS 13 HB3 0.09 0.05 -0.02 -0.04 1.79 1.87 2gx1A17 LYS 13 HG2 0.19 0.05 0.07 -0.04 1.46 1.72 2gx1A17 LYS 13 HG3 0.03 0.04 0.04 -0.04 1.46 1.53 2gx1A17 LYS 13 HD2 -0.20 0.01 0.01 -0.04 1.69 1.46 2gx1A17 LYS 13 HD3 -0.05 -0.06 0.01 -0.04 1.68 1.55 2gx1A17 LYS 13 HE2 -0.04 -0.02 0.00 -0.04 2.99 2.90 2gx1A17 LYS 13 HE3 0.04 0.02 0.01 -0.04 2.99 3.02 2gx1A17 GLU 14 H 0.07 0.30 -0.70 -0.55 8.60 7.72 2gx1A17 GLU 14 HA 0.05 0.14 0.45 -0.75 4.29 4.18 2gx1A17 GLU 14 HB2 0.05 -0.19 0.14 -0.04 2.09 2.05 2gx1A17 GLU 14 HB3 0.06 0.11 0.11 -0.04 1.99 2.22 2gx1A17 GLU 14 HG2 0.07 -0.01 -0.13 -0.04 2.34 2.22 2gx1A17 GLU 14 HG3 0.05 0.14 0.06 -0.04 2.34 2.55 2gx1A17 CYS 15 H 0.06 0.20 -0.21 -0.55 8.50 8.00 2gx1A17 CYS 15 HA -0.07 -0.19 0.59 -0.75 4.58 4.16 2gx1A17 CYS 15 HB2 0.02 -0.07 0.07 -0.04 2.97 2.95 2gx1A17 CYS 15 HB3 -0.08 0.17 0.00 -0.04 2.97 3.03 2gx1A17 CYS 16 H -0.18 0.43 0.26 -0.55 8.50 8.45 2gx1A17 CYS 16 HA -0.20 0.07 0.30 -0.75 4.58 4.00 2gx1A17 CYS 16 HB2 -0.25 0.07 0.08 -0.04 2.97 2.83 2gx1A17 CYS 16 HB3 -0.24 -0.04 -0.01 -0.04 2.97 2.63 2gx1A17 GLY 17 H -0.22 0.08 -0.14 -0.55 8.43 7.61 2gx1A17 GLY 17 HA2 -0.33 0.05 0.50 -0.51 4.01 3.72 2gx1A17 GLY 17 HA3 -0.17 -0.06 0.24 -0.51 4.01 3.52 2gx1A17 TRP 18 H -0.46 0.15 0.19 -0.55 7.97 7.31 2gx1A17 TRP 18 HA -0.03 0.13 0.31 -0.75 4.62 4.27 2gx1A17 TRP 18 HB2 -0.03 -0.07 0.17 -0.04 3.23 3.26 2gx1A17 TRP 18 HB3 -0.02 -0.03 0.08 -0.04 3.23 3.22 2gx1A17 TRP 18 HD1 -0.03 0.09 0.06 -0.04 7.22 7.30 2gx1A17 TRP 18 HE1 -0.02 0.01 0.05 -0.04 10.20 10.20 2gx1A17 TRP 18 HE3 -0.02 -0.03 0.05 -0.04 7.59 7.55 2gx1A17 TRP 18 HZ2 -0.02 -0.01 0.03 -0.04 7.44 7.40 2gx1A17 TRP 18 HZ3 -0.02 -0.03 0.02 -0.04 7.13 7.06 2gx1A17 TRP 18 HH2 -0.02 -0.03 0.02 -0.04 7.19 7.12 2gx1A17 ASN 19 H 0.11 0.19 0.27 -0.55 8.53 8.56 2gx1A17 ASN 19 HA 0.04 0.08 0.65 -0.75 4.76 4.78 2gx1A17 ASN 19 HB2 0.00 0.25 0.10 -0.04 2.88 3.18 2gx1A17 ASN 19 HB3 0.01 -0.15 -0.10 -0.04 2.79 2.51 2gx1A17 ASN 19 HD21 -0.03 -0.28 -0.15 -0.04 7.03 6.53 2gx1A17 ASN 19 HD22 -0.07 0.06 -0.07 -0.04 7.74 7.62 2gx1A17 ALA 20 H 0.01 -0.00 -0.14 -0.55 8.40 7.72 2gx1A17 ALA 20 HA 0.03 0.17 0.77 -0.75 4.34 4.55 2gx1A17 ALA 20 HB3 0.01 -0.02 -0.18 -0.04 1.41 1.19 2gx1A17 CYS 21 H 0.03 0.14 0.02 -0.55 8.50 8.15 2gx1A17 CYS 21 HA 0.05 0.28 0.19 -0.75 4.58 4.35 2gx1A17 CYS 21 HB2 0.05 -0.06 -0.32 -0.04 2.97 2.59 2gx1A17 CYS 21 HB3 0.04 0.04 -0.09 -0.04 2.97 2.91 2gx1A17 ALA 22 H 0.05 0.48 0.28 -0.55 8.40 8.66 2gx1A17 ALA 22 HA 0.03 0.22 0.89 -0.75 4.34 4.74 2gx1A17 ALA 22 HB3 0.03 0.01 0.06 -0.04 1.41 1.46 2gx1A17 LEU 23 H 0.08 0.15 0.10 -0.55 8.37 8.14 2gx1A17 LEU 23 HA 0.06 0.14 0.45 -0.75 4.35 4.24 2gx1A17 LEU 23 HB2 0.19 -0.01 0.13 -0.04 1.64 1.92 2gx1A17 LEU 23 HB3 0.10 0.05 0.15 -0.04 1.64 1.90 2gx1A17 LEU 23 HG 0.10 0.04 0.03 -0.04 1.64 1.77 2gx1A17 LEU 23 HD13 0.05 0.02 -0.08 -0.04 0.93 0.88 2gx1A17 LEU 23 HD23 0.10 0.01 0.03 -0.04 0.89 0.99 2gx1A17 GLY 24 H 0.06 0.74 -0.40 -0.55 8.43 8.28 2gx1A17 GLY 24 HA2 0.05 0.07 0.24 -0.51 4.01 3.86 2gx1A17 GLY 24 HA3 0.05 0.06 0.40 -0.51 4.01 4.01 2gx1A17 ILE 25 H 0.11 -0.03 -0.86 -0.55 8.25 6.92 2gx1A17 ILE 25 HA 0.14 0.01 0.49 -0.75 4.18 4.07 2gx1A17 ILE 25 HB 0.39 0.04 -0.27 -0.04 1.89 2.00 2gx1A17 ILE 25 HG12 0.12 0.18 -0.77 -0.04 1.49 0.99 2gx1A17 ILE 25 HG13 0.19 0.29 -0.45 -0.04 1.21 1.19 2gx1A17 ILE 25 HG23 0.26 0.07 -0.54 -0.04 0.93 0.68 2gx1A17 ILE 25 HD13 0.14 -0.01 -0.13 -0.04 0.88 0.84 2gx1A17 CYS 26 H 0.15 0.43 0.14 -0.55 8.50 8.67 2gx1A17 CYS 26 HA 0.03 0.13 0.23 -0.75 4.58 4.22 2gx1A17 CYS 26 HB2 0.06 0.32 0.37 -0.04 2.97 3.68 2gx1A17 CYS 26 HB3 -0.01 -0.11 0.04 -0.04 2.97 2.84 2gx1A17 MET 27 H -0.02 0.59 0.24 -0.55 8.47 8.73 2gx1A17 MET 27 HA -0.25 0.09 0.68 -0.75 4.52 4.28 2gx1A17 MET 27 HB2 -0.03 -0.07 -0.15 -0.04 2.15 1.86 2gx1A17 MET 27 HB3 -0.07 0.00 0.01 -0.04 2.03 1.93 2gx1A17 MET 27 HG2 -0.84 0.20 0.06 -0.04 2.63 2.01 2gx1A17 MET 27 HG3 -0.09 -0.03 -0.20 -0.04 2.56 2.20 2gx1A17 MET 27 HE3 -0.58 -0.02 0.04 -0.04 2.10 1.50 2gx1A17 PRO 28 HA -0.02 0.11 0.39 -0.51 4.44 4.41 2gx1A17 PRO 28 HB2 0.00 0.07 0.24 -0.04 2.28 2.55 2gx1A17 PRO 28 HB3 0.00 0.03 0.14 -0.04 2.02 2.16 2gx1A17 PRO 28 HG2 0.01 0.03 0.02 -0.04 2.03 2.04 2gx1A17 PRO 28 HG3 0.01 0.02 0.07 -0.04 2.03 2.10 2gx1A17 PRO 28 HD2 -0.00 0.28 0.36 -0.04 3.68 4.27 2gx1A17 PRO 28 HD3 0.00 0.08 0.20 -0.04 3.65 3.89 2gx1A17 ARG 29 H -0.03 0.75 -0.00 -0.55 8.46 8.62 2gx1A17 ARG 29 HA 0.01 0.11 0.26 -0.75 4.34 3.96 2gx1A17 ARG 29 HB2 0.01 0.03 -0.64 -0.04 1.90 1.26 2gx1A17 ARG 29 HB3 0.03 -0.15 0.03 -0.04 1.80 1.66 2gx1A17 ARG 29 HG2 0.06 0.24 -0.07 -0.04 1.67 1.86 2gx1A17 ARG 29 HG3 0.03 -0.03 0.07 -0.04 1.67 1.70 2gx1A17 ARG 29 HD2 0.01 -0.08 -0.22 -0.04 3.22 2.90 2gx1A17 ARG 29 HD3 0.01 -0.02 -0.06 -0.04 3.22 3.10