============================================================================= 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 5.783 7.538 -3.967 -99.200 -91.000 TRP 7 1.040 -1.687 5.556 -6.981 -99.200 -91.000 TRP6 7 1.020 -3.577 5.761 -8.434 -99.200 -91.000 TRP 18 1.040 -2.286 -8.046 -0.307 -99.200 -91.000 TRP6 18 1.020 -2.657 -10.321 -0.953 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gx1A18 GLY 1 HA2 0.01 -0.05 0.19 -0.51 4.01 3.65 2gx1A18 GLY 1 HA3 -0.01 -0.10 0.19 -0.51 4.01 3.58 2gx1A18 CYS 2 H -0.05 0.01 0.09 -0.55 8.50 8.00 2gx1A18 CYS 2 HA -0.04 0.20 0.48 -0.75 4.58 4.47 2gx1A18 CYS 2 HB2 -0.11 -0.02 -0.06 -0.04 2.97 2.73 2gx1A18 CYS 2 HB3 -0.08 -0.01 0.06 -0.04 2.97 2.90 2gx1A18 LYS 3 H -0.07 0.53 0.42 -0.55 8.42 8.75 2gx1A18 LYS 3 HA -0.49 0.20 0.84 -0.75 4.32 4.11 2gx1A18 LYS 3 HB2 0.08 0.07 -0.02 -0.04 1.87 1.96 2gx1A18 LYS 3 HB3 0.32 -0.17 0.08 -0.04 1.79 1.98 2gx1A18 LYS 3 HG2 0.37 -0.04 -0.08 -0.04 1.46 1.67 2gx1A18 LYS 3 HG3 0.07 0.16 -0.32 -0.04 1.46 1.33 2gx1A18 LYS 3 HD2 0.09 0.01 -0.00 -0.04 1.69 1.75 2gx1A18 LYS 3 HD3 0.10 -0.06 -0.09 -0.04 1.68 1.59 2gx1A18 LYS 3 HE2 0.18 0.15 -0.52 -0.04 2.99 2.75 2gx1A18 LYS 3 HE3 0.25 -0.12 -0.17 -0.04 2.99 2.91 2gx1A18 LEU 4 H -1.84 0.10 0.04 -0.55 8.37 6.13 2gx1A18 LEU 4 HA -0.36 0.11 0.63 -0.75 4.35 3.97 2gx1A18 LEU 4 HB2 -1.47 0.03 0.06 -0.04 1.64 0.22 2gx1A18 LEU 4 HB3 -0.22 -0.16 0.19 -0.04 1.64 1.41 2gx1A18 LEU 4 HG -0.35 0.03 0.01 -0.04 1.64 1.29 2gx1A18 LEU 4 HD13 -0.32 0.02 -0.10 -0.04 0.93 0.49 2gx1A18 LEU 4 HD23 -1.83 0.03 -0.06 -0.04 0.89 -1.02 2gx1A18 THR 5 H 0.03 0.08 0.11 -0.55 8.28 7.95 2gx1A18 THR 5 HA 0.13 0.10 0.52 -0.75 4.39 4.38 2gx1A18 THR 5 HB 0.31 -0.10 0.21 -0.04 4.32 4.70 2gx1A18 THR 5 HG23 0.15 -0.03 -0.01 -0.04 1.22 1.29 2gx1A18 PHE 6 H 0.56 0.06 0.06 -0.55 8.34 8.47 2gx1A18 PHE 6 HA 0.13 0.10 0.30 -0.75 4.62 4.40 2gx1A18 PHE 6 HB2 0.17 -0.05 0.15 -0.04 3.15 3.38 2gx1A18 PHE 6 HB3 0.05 0.02 0.21 -0.04 3.06 3.30 2gx1A18 PHE 6 HD2 0.05 -0.00 -0.04 -0.04 7.28 7.25 2gx1A18 PHE 6 HE2 0.03 -0.01 -0.03 -0.04 7.38 7.33 2gx1A18 PHE 6 HZ 0.03 -0.00 -0.02 -0.04 7.32 7.28 2gx1A18 TRP 7 H 0.46 0.60 -0.82 -0.55 7.97 7.65 2gx1A18 TRP 7 HA 0.03 0.15 0.82 -0.75 4.62 4.87 2gx1A18 TRP 7 HB2 0.03 0.12 -0.08 -0.04 3.23 3.26 2gx1A18 TRP 7 HB3 0.02 0.11 -0.05 -0.04 3.23 3.27 2gx1A18 TRP 7 HD1 0.11 -0.21 -0.76 -0.04 7.22 6.31 2gx1A18 TRP 7 HE1 0.05 0.01 -0.09 -0.04 10.20 10.13 2gx1A18 TRP 7 HE3 0.01 0.10 -0.01 -0.04 7.59 7.65 2gx1A18 TRP 7 HZ2 0.02 0.00 -0.02 -0.04 7.44 7.40 2gx1A18 TRP 7 HZ3 0.01 0.08 -0.01 -0.04 7.13 7.17 2gx1A18 TRP 7 HH2 0.01 0.02 -0.01 -0.04 7.19 7.17 2gx1A18 LYS 8 H 0.00 0.14 0.03 -0.55 8.42 8.04 2gx1A18 LYS 8 HA -0.00 0.27 0.44 -0.75 4.32 4.27 2gx1A18 LYS 8 HB2 0.00 0.03 0.07 -0.04 1.87 1.93 2gx1A18 LYS 8 HB3 -0.03 0.01 0.14 -0.04 1.79 1.87 2gx1A18 LYS 8 HG2 -0.04 0.00 0.08 -0.04 1.46 1.46 2gx1A18 LYS 8 HG3 0.03 -0.14 0.02 -0.04 1.46 1.32 2gx1A18 LYS 8 HD2 0.05 0.01 0.04 -0.04 1.69 1.74 2gx1A18 LYS 8 HD3 0.01 0.02 0.02 -0.04 1.68 1.69 2gx1A18 LYS 8 HE2 -0.02 -0.02 0.01 -0.04 2.99 2.92 2gx1A18 LYS 8 HE3 0.01 0.00 0.00 -0.04 2.99 2.96 2gx1A18 CYS 9 H 0.04 0.05 0.15 -0.55 8.50 8.19 2gx1A18 CYS 9 HA 0.07 0.17 0.84 -0.75 4.58 4.90 2gx1A18 CYS 9 HB2 0.05 -0.10 0.02 -0.04 2.97 2.90 2gx1A18 CYS 9 HB3 0.09 0.14 -0.03 -0.04 2.97 3.13 2gx1A18 LYS 10 H 0.04 0.05 0.16 -0.55 8.42 8.12 2gx1A18 LYS 10 HA 0.02 0.22 0.79 -0.75 4.32 4.59 2gx1A18 LYS 10 HB2 0.03 -0.05 0.13 -0.04 1.87 1.94 2gx1A18 LYS 10 HB3 0.02 -0.00 -0.00 -0.04 1.79 1.76 2gx1A18 LYS 10 HG2 0.02 0.09 -0.25 -0.04 1.46 1.28 2gx1A18 LYS 10 HG3 0.02 0.02 -0.05 -0.04 1.46 1.41 2gx1A18 LYS 10 HD2 0.01 -0.01 0.01 -0.04 1.69 1.66 2gx1A18 LYS 10 HD3 0.01 0.02 -0.03 -0.04 1.68 1.64 2gx1A18 LYS 10 HE2 0.02 -0.00 -0.02 -0.04 2.99 2.95 2gx1A18 LYS 10 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.93 2gx1A18 ASN 11 H 0.03 0.03 0.17 -0.55 8.53 8.22 2gx1A18 ASN 11 HA 0.02 0.29 0.86 -0.75 4.76 5.18 2gx1A18 ASN 11 HB2 0.03 -0.07 0.09 -0.04 2.88 2.89 2gx1A18 ASN 11 HB3 0.02 0.13 -0.07 -0.04 2.79 2.83 2gx1A18 ASN 11 HD21 0.05 -0.18 -0.20 -0.04 7.03 6.67 2gx1A18 ASN 11 HD22 0.04 0.16 -0.28 -0.04 7.74 7.62 2gx1A18 LYS 12 H 0.03 0.23 0.18 -0.55 8.42 8.31 2gx1A18 LYS 12 HA 0.06 -0.03 0.48 -0.75 4.32 4.07 2gx1A18 LYS 12 HB2 0.06 0.32 0.21 -0.04 1.87 2.42 2gx1A18 LYS 12 HB3 0.03 -0.06 0.23 -0.04 1.79 1.95 2gx1A18 LYS 12 HG2 0.04 -0.21 0.18 -0.04 1.46 1.42 2gx1A18 LYS 12 HG3 0.05 0.09 -0.07 -0.04 1.46 1.49 2gx1A18 LYS 12 HD2 0.00 0.03 0.05 -0.04 1.69 1.73 2gx1A18 LYS 12 HD3 0.00 -0.01 0.06 -0.04 1.68 1.69 2gx1A18 LYS 12 HE2 -0.04 -0.02 -0.00 -0.04 2.99 2.89 2gx1A18 LYS 12 HE3 -0.05 0.04 -0.04 -0.04 2.99 2.90 2gx1A18 LYS 13 H 0.07 0.02 -0.20 -0.55 8.42 7.76 2gx1A18 LYS 13 HA 0.22 0.18 0.43 -0.75 4.32 4.40 2gx1A18 LYS 13 HB2 0.11 -0.05 0.08 -0.04 1.87 1.96 2gx1A18 LYS 13 HB3 0.08 -0.01 -0.04 -0.04 1.79 1.78 2gx1A18 LYS 13 HG2 0.12 0.04 0.10 -0.04 1.46 1.68 2gx1A18 LYS 13 HG3 0.31 0.03 0.07 -0.04 1.46 1.82 2gx1A18 LYS 13 HD2 0.11 -0.02 0.01 -0.04 1.69 1.75 2gx1A18 LYS 13 HD3 0.08 -0.02 -0.01 -0.04 1.68 1.70 2gx1A18 LYS 13 HE2 0.12 0.02 0.02 -0.04 2.99 3.11 2gx1A18 LYS 13 HE3 0.19 -0.00 0.01 -0.04 2.99 3.16 2gx1A18 GLU 14 H 0.06 0.33 -0.76 -0.55 8.60 7.69 2gx1A18 GLU 14 HA 0.03 0.06 0.45 -0.75 4.29 4.07 2gx1A18 GLU 14 HB2 0.04 -0.23 0.17 -0.04 2.09 2.02 2gx1A18 GLU 14 HB3 0.05 0.24 0.17 -0.04 1.99 2.41 2gx1A18 GLU 14 HG2 0.06 0.07 -0.00 -0.04 2.34 2.43 2gx1A18 GLU 14 HG3 0.04 0.05 0.11 -0.04 2.34 2.49 2gx1A18 CYS 15 H 0.04 0.24 -0.20 -0.55 8.50 8.03 2gx1A18 CYS 15 HA -0.08 -0.01 0.82 -0.75 4.58 4.56 2gx1A18 CYS 15 HB2 -0.03 -0.03 -0.18 -0.04 2.97 2.68 2gx1A18 CYS 15 HB3 -0.02 0.32 -0.08 -0.04 2.97 3.14 2gx1A18 CYS 16 H -0.17 0.51 0.14 -0.55 8.50 8.43 2gx1A18 CYS 16 HA -0.21 0.05 0.33 -0.75 4.58 4.01 2gx1A18 CYS 16 HB2 -0.21 0.08 0.05 -0.04 2.97 2.85 2gx1A18 CYS 16 HB3 -0.20 -0.04 -0.03 -0.04 2.97 2.66 2gx1A18 GLY 17 H -0.15 0.08 -0.11 -0.55 8.43 7.70 2gx1A18 GLY 17 HA2 -0.15 0.02 0.42 -0.51 4.01 3.79 2gx1A18 GLY 17 HA3 -0.07 -0.04 0.24 -0.51 4.01 3.63 2gx1A18 TRP 18 H -0.15 0.14 0.22 -0.55 7.97 7.63 2gx1A18 TRP 18 HA -0.01 0.10 0.30 -0.75 4.62 4.26 2gx1A18 TRP 18 HB2 -0.01 -0.08 0.18 -0.04 3.23 3.28 2gx1A18 TRP 18 HB3 -0.01 -0.03 0.07 -0.04 3.23 3.23 2gx1A18 TRP 18 HD1 -0.01 0.08 0.02 -0.04 7.22 7.27 2gx1A18 TRP 18 HE1 -0.01 -0.03 0.03 -0.04 10.20 10.15 2gx1A18 TRP 18 HE3 -0.01 -0.03 0.05 -0.04 7.59 7.56 2gx1A18 TRP 18 HZ2 -0.01 -0.01 0.02 -0.04 7.44 7.40 2gx1A18 TRP 18 HZ3 -0.01 -0.03 0.02 -0.04 7.13 7.08 2gx1A18 TRP 18 HH2 -0.01 -0.02 0.02 -0.04 7.19 7.14 2gx1A18 ASN 19 H 0.18 0.27 0.23 -0.55 8.53 8.66 2gx1A18 ASN 19 HA 0.10 0.07 0.76 -0.75 4.76 4.94 2gx1A18 ASN 19 HB2 0.07 0.19 -0.18 -0.04 2.88 2.92 2gx1A18 ASN 19 HB3 0.07 -0.01 -0.08 -0.04 2.79 2.73 2gx1A18 ASN 19 HD21 0.07 -0.01 -0.07 -0.04 7.03 6.98 2gx1A18 ASN 19 HD22 0.09 0.22 -0.02 -0.04 7.74 7.98 2gx1A18 ALA 20 H 0.06 0.10 -0.23 -0.55 8.40 7.79 2gx1A18 ALA 20 HA 0.04 0.11 0.83 -0.75 4.34 4.57 2gx1A18 ALA 20 HB3 0.03 -0.01 -0.02 -0.04 1.41 1.37 2gx1A18 CYS 21 H 0.04 0.10 -0.06 -0.55 8.50 8.03 2gx1A18 CYS 21 HA 0.03 0.25 0.01 -0.75 4.58 4.12 2gx1A18 CYS 21 HB2 0.04 0.07 -0.53 -0.04 2.97 2.51 2gx1A18 CYS 21 HB3 0.02 -0.01 -0.24 -0.04 2.97 2.71 2gx1A18 ALA 22 H 0.01 0.39 0.26 -0.55 8.40 8.51 2gx1A18 ALA 22 HA 0.00 0.19 0.78 -0.75 4.34 4.56 2gx1A18 ALA 22 HB3 0.01 -0.00 0.08 -0.04 1.41 1.46 2gx1A18 LEU 23 H -0.02 0.14 0.11 -0.55 8.37 8.06 2gx1A18 LEU 23 HA -0.03 0.13 0.46 -0.75 4.35 4.16 2gx1A18 LEU 23 HB2 -0.06 -0.02 0.13 -0.04 1.64 1.65 2gx1A18 LEU 23 HB3 -0.07 0.04 0.18 -0.04 1.64 1.76 2gx1A18 LEU 23 HG -0.01 0.04 0.04 -0.04 1.64 1.67 2gx1A18 LEU 23 HD13 0.00 0.02 -0.09 -0.04 0.93 0.81 2gx1A18 LEU 23 HD23 0.03 0.00 0.03 -0.04 0.89 0.91 2gx1A18 GLY 24 H -0.03 0.70 -0.44 -0.55 8.43 8.11 2gx1A18 GLY 24 HA2 -0.03 0.07 0.23 -0.51 4.01 3.77 2gx1A18 GLY 24 HA3 -0.06 0.05 0.39 -0.51 4.01 3.88 2gx1A18 ILE 25 H -0.07 0.00 -0.86 -0.55 8.25 6.77 2gx1A18 ILE 25 HA -0.01 -0.01 0.42 -0.75 4.18 3.82 2gx1A18 ILE 25 HB -0.24 0.08 -0.33 -0.04 1.89 1.37 2gx1A18 ILE 25 HG12 -0.21 0.09 -0.86 -0.04 1.49 0.46 2gx1A18 ILE 25 HG13 -0.29 0.08 -0.40 -0.04 1.21 0.56 2gx1A18 ILE 25 HG23 -0.06 0.04 -0.42 -0.04 0.93 0.44 2gx1A18 ILE 25 HD13 -0.88 -0.03 -0.13 -0.04 0.88 -0.20 2gx1A18 CYS 26 H 0.08 0.49 0.15 -0.55 8.50 8.67 2gx1A18 CYS 26 HA 0.05 0.08 0.12 -0.75 4.58 4.08 2gx1A18 CYS 26 HB2 0.11 0.25 0.49 -0.04 2.97 3.78 2gx1A18 CYS 26 HB3 0.08 -0.08 -0.07 -0.04 2.97 2.86 2gx1A18 MET 27 H 0.06 0.70 0.23 -0.55 8.47 8.91 2gx1A18 MET 27 HA 0.17 0.13 0.80 -0.75 4.52 4.87 2gx1A18 MET 27 HB2 0.04 -0.08 0.09 -0.04 2.15 2.16 2gx1A18 MET 27 HB3 0.12 -0.01 0.05 -0.04 2.03 2.15 2gx1A18 MET 27 HG2 0.37 0.03 -0.14 -0.04 2.63 2.84 2gx1A18 MET 27 HG3 -0.06 -0.04 -0.84 -0.04 2.56 1.58 2gx1A18 MET 27 HE3 0.28 -0.00 -0.02 -0.04 2.10 2.31 2gx1A18 PRO 28 HA 0.05 0.09 0.55 -0.51 4.44 4.62 2gx1A18 PRO 28 HB2 0.03 0.05 0.15 -0.04 2.28 2.47 2gx1A18 PRO 28 HB3 0.04 0.04 0.12 -0.04 2.02 2.18 2gx1A18 PRO 28 HG2 0.03 0.05 0.18 -0.04 2.03 2.25 2gx1A18 PRO 28 HG3 0.03 0.05 0.13 -0.04 2.03 2.19 2gx1A18 PRO 28 HD2 0.04 0.09 0.30 -0.04 3.68 4.06 2gx1A18 PRO 28 HD3 0.05 0.11 0.22 -0.04 3.65 3.99 2gx1A18 ARG 29 H 0.05 0.33 0.19 -0.55 8.46 8.48 2gx1A18 ARG 29 HA 0.05 -0.05 0.14 -0.75 4.34 3.72 2gx1A18 ARG 29 HB2 0.04 -0.01 0.10 -0.04 1.90 2.00 2gx1A18 ARG 29 HB3 0.05 0.12 0.07 -0.04 1.80 2.00 2gx1A18 ARG 29 HG2 0.08 0.29 0.16 -0.04 1.67 2.16 2gx1A18 ARG 29 HG3 0.07 -0.17 0.08 -0.04 1.67 1.60 2gx1A18 ARG 29 HD2 0.06 0.06 0.09 -0.04 3.22 3.38 2gx1A18 ARG 29 HD3 0.05 -0.07 0.14 -0.04 3.22 3.29