============================================================================= 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 5.465 8.361 -3.507 -99.200 -91.000 TRP 7 1.040 -1.749 5.703 -6.907 -99.200 -91.000 TRP6 7 1.020 -3.683 5.828 -8.312 -99.200 -91.000 TRP 18 1.040 -2.478 -8.284 0.122 -99.200 -91.000 TRP6 18 1.020 -2.584 -10.649 -0.255 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gx1A8 GLY 1 HA2 -0.02 -0.07 0.20 -0.51 4.01 3.61 2gx1A8 GLY 1 HA3 0.00 -0.05 0.14 -0.51 4.01 3.59 2gx1A8 CYS 2 H -0.03 0.15 0.16 -0.55 8.50 8.23 2gx1A8 CYS 2 HA -0.03 0.32 0.56 -0.75 4.58 4.68 2gx1A8 CYS 2 HB2 -0.09 0.01 -0.11 -0.04 2.97 2.74 2gx1A8 CYS 2 HB3 -0.07 0.19 -0.46 -0.04 2.97 2.59 2gx1A8 LYS 3 H -0.08 0.42 0.39 -0.55 8.42 8.61 2gx1A8 LYS 3 HA -0.55 0.17 0.91 -0.75 4.32 4.10 2gx1A8 LYS 3 HB2 0.08 0.10 -0.04 -0.04 1.87 1.97 2gx1A8 LYS 3 HB3 0.35 -0.14 0.06 -0.04 1.79 2.01 2gx1A8 LYS 3 HG2 0.34 0.01 -0.16 -0.04 1.46 1.61 2gx1A8 LYS 3 HG3 0.09 -0.03 -0.29 -0.04 1.46 1.19 2gx1A8 LYS 3 HD2 0.30 0.05 -0.31 -0.04 1.69 1.69 2gx1A8 LYS 3 HD3 0.25 -0.03 -0.12 -0.04 1.68 1.74 2gx1A8 LYS 3 HE2 0.09 -0.02 -0.08 -0.04 2.99 2.95 2gx1A8 LYS 3 HE3 0.10 -0.07 -0.10 -0.04 2.99 2.88 2gx1A8 LEU 4 H -2.07 0.06 0.05 -0.55 8.37 5.87 2gx1A8 LEU 4 HA -0.38 0.21 0.59 -0.75 4.35 4.02 2gx1A8 LEU 4 HB2 -1.39 -0.00 0.11 -0.04 1.64 0.32 2gx1A8 LEU 4 HB3 -0.21 -0.13 0.21 -0.04 1.64 1.47 2gx1A8 LEU 4 HG -0.30 0.02 0.02 -0.04 1.64 1.34 2gx1A8 LEU 4 HD13 -0.31 0.03 -0.10 -0.04 0.93 0.51 2gx1A8 LEU 4 HD23 -1.74 0.01 -0.04 -0.04 0.89 -0.92 2gx1A8 THR 5 H 0.04 0.06 0.12 -0.55 8.28 7.95 2gx1A8 THR 5 HA 0.11 0.15 0.65 -0.75 4.39 4.54 2gx1A8 THR 5 HB 0.28 -0.06 0.22 -0.04 4.32 4.71 2gx1A8 THR 5 HG23 0.11 -0.00 -0.01 -0.04 1.22 1.27 2gx1A8 PHE 6 H 0.51 0.07 0.10 -0.55 8.34 8.47 2gx1A8 PHE 6 HA 0.13 0.10 0.30 -0.75 4.62 4.40 2gx1A8 PHE 6 HB2 0.15 -0.04 0.16 -0.04 3.15 3.38 2gx1A8 PHE 6 HB3 0.07 0.01 0.19 -0.04 3.06 3.29 2gx1A8 PHE 6 HD2 0.04 0.01 -0.03 -0.04 7.28 7.26 2gx1A8 PHE 6 HE2 0.02 -0.01 -0.03 -0.04 7.38 7.32 2gx1A8 PHE 6 HZ 0.02 0.00 -0.02 -0.04 7.32 7.28 2gx1A8 TRP 7 H 0.47 0.53 -0.98 -0.55 7.97 7.44 2gx1A8 TRP 7 HA 0.03 0.13 0.75 -0.75 4.62 4.78 2gx1A8 TRP 7 HB2 0.03 0.10 -0.13 -0.04 3.23 3.19 2gx1A8 TRP 7 HB3 0.02 0.10 -0.08 -0.04 3.23 3.22 2gx1A8 TRP 7 HD1 0.10 -0.18 -0.60 -0.04 7.22 6.50 2gx1A8 TRP 7 HE1 0.05 0.03 -0.05 -0.04 10.20 10.18 2gx1A8 TRP 7 HE3 0.01 0.08 0.00 -0.04 7.59 7.64 2gx1A8 TRP 7 HZ2 0.02 0.02 -0.00 -0.04 7.44 7.43 2gx1A8 TRP 7 HZ3 0.01 0.06 0.02 -0.04 7.13 7.18 2gx1A8 TRP 7 HH2 0.01 0.03 0.01 -0.04 7.19 7.20 2gx1A8 LYS 8 H -0.01 0.14 0.06 -0.55 8.42 8.06 2gx1A8 LYS 8 HA -0.02 0.23 0.40 -0.75 4.32 4.18 2gx1A8 LYS 8 HB2 -0.03 -0.04 0.17 -0.04 1.87 1.92 2gx1A8 LYS 8 HB3 0.01 -0.03 0.12 -0.04 1.79 1.85 2gx1A8 LYS 8 HG2 -0.02 -0.06 0.01 -0.04 1.46 1.35 2gx1A8 LYS 8 HG3 -0.02 0.12 0.02 -0.04 1.46 1.54 2gx1A8 LYS 8 HD2 -0.08 0.06 0.05 -0.04 1.69 1.68 2gx1A8 LYS 8 HD3 -0.06 -0.06 0.04 -0.04 1.68 1.56 2gx1A8 LYS 8 HE2 -0.03 -0.01 0.02 -0.04 2.99 2.92 2gx1A8 LYS 8 HE3 -0.06 0.03 0.03 -0.04 2.99 2.94 2gx1A8 CYS 9 H 0.03 0.12 0.17 -0.55 8.50 8.27 2gx1A8 CYS 9 HA 0.06 0.13 0.86 -0.75 4.58 4.88 2gx1A8 CYS 9 HB2 0.07 0.01 -0.06 -0.04 2.97 2.95 2gx1A8 CYS 9 HB3 0.07 0.04 0.00 -0.04 2.97 3.04 2gx1A8 LYS 10 H 0.04 0.13 0.12 -0.55 8.42 8.15 2gx1A8 LYS 10 HA 0.01 0.17 0.63 -0.75 4.32 4.38 2gx1A8 LYS 10 HB2 0.02 0.02 0.05 -0.04 1.87 1.92 2gx1A8 LYS 10 HB3 0.02 -0.01 0.01 -0.04 1.79 1.77 2gx1A8 LYS 10 HG2 0.01 -0.01 -0.02 -0.04 1.46 1.40 2gx1A8 LYS 10 HG3 0.01 0.01 0.08 -0.04 1.46 1.52 2gx1A8 LYS 10 HD2 0.01 0.03 -0.03 -0.04 1.69 1.66 2gx1A8 LYS 10 HD3 0.01 0.01 -0.06 -0.04 1.68 1.59 2gx1A8 LYS 10 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 2gx1A8 LYS 10 HE3 0.01 0.00 -0.02 -0.04 2.99 2.93 2gx1A8 ASN 11 H 0.03 0.08 0.06 -0.55 8.53 8.15 2gx1A8 ASN 11 HA 0.02 0.24 0.81 -0.75 4.76 5.07 2gx1A8 ASN 11 HB2 0.02 0.11 0.01 -0.04 2.88 2.98 2gx1A8 ASN 11 HB3 0.03 -0.01 -0.06 -0.04 2.79 2.71 2gx1A8 ASN 11 HD21 0.04 0.08 -0.16 -0.04 7.03 6.94 2gx1A8 ASN 11 HD22 0.05 0.03 -0.24 -0.04 7.74 7.55 2gx1A8 LYS 12 H 0.02 0.22 0.15 -0.55 8.42 8.26 2gx1A8 LYS 12 HA 0.05 0.02 0.38 -0.75 4.32 4.02 2gx1A8 LYS 12 HB2 0.04 0.21 0.14 -0.04 1.87 2.22 2gx1A8 LYS 12 HB3 0.02 -0.03 0.22 -0.04 1.79 1.96 2gx1A8 LYS 12 HG2 0.02 -0.18 0.16 -0.04 1.46 1.42 2gx1A8 LYS 12 HG3 0.02 0.09 -0.04 -0.04 1.46 1.49 2gx1A8 LYS 12 HD2 -0.01 0.02 0.07 -0.04 1.69 1.73 2gx1A8 LYS 12 HD3 -0.02 0.01 0.05 -0.04 1.68 1.68 2gx1A8 LYS 12 HE2 -0.07 0.02 -0.04 -0.04 2.99 2.86 2gx1A8 LYS 12 HE3 -0.04 0.01 -0.02 -0.04 2.99 2.91 2gx1A8 LYS 13 H 0.06 0.03 -0.20 -0.55 8.42 7.75 2gx1A8 LYS 13 HA 0.23 0.12 0.43 -0.75 4.32 4.35 2gx1A8 LYS 13 HB2 0.07 -0.09 0.06 -0.04 1.87 1.88 2gx1A8 LYS 13 HB3 0.11 0.06 0.03 -0.04 1.79 1.96 2gx1A8 LYS 13 HG2 0.37 0.04 0.07 -0.04 1.46 1.90 2gx1A8 LYS 13 HG3 0.07 -0.04 0.01 -0.04 1.46 1.46 2gx1A8 LYS 13 HD2 0.11 0.00 0.02 -0.04 1.69 1.78 2gx1A8 LYS 13 HD3 0.29 0.02 0.04 -0.04 1.68 1.99 2gx1A8 LYS 13 HE2 0.07 0.00 0.01 -0.04 2.99 3.03 2gx1A8 LYS 13 HE3 0.01 -0.02 0.01 -0.04 2.99 2.94 2gx1A8 GLU 14 H 0.06 0.41 -0.72 -0.55 8.60 7.80 2gx1A8 GLU 14 HA 0.04 0.10 0.50 -0.75 4.29 4.18 2gx1A8 GLU 14 HB2 0.04 -0.16 0.12 -0.04 2.09 2.05 2gx1A8 GLU 14 HB3 0.04 0.14 0.12 -0.04 1.99 2.25 2gx1A8 GLU 14 HG2 0.05 0.03 -0.05 -0.04 2.34 2.32 2gx1A8 GLU 14 HG3 0.04 0.08 0.11 -0.04 2.34 2.53 2gx1A8 CYS 15 H 0.05 0.27 -0.16 -0.55 8.50 8.11 2gx1A8 CYS 15 HA -0.06 -0.19 0.87 -0.75 4.58 4.45 2gx1A8 CYS 15 HB2 0.03 -0.06 0.02 -0.04 2.97 2.92 2gx1A8 CYS 15 HB3 -0.04 0.28 0.04 -0.04 2.97 3.20 2gx1A8 CYS 16 H -0.16 0.73 0.29 -0.55 8.50 8.82 2gx1A8 CYS 16 HA -0.15 0.06 0.45 -0.75 4.58 4.18 2gx1A8 CYS 16 HB2 -0.20 0.07 0.02 -0.04 2.97 2.82 2gx1A8 CYS 16 HB3 -0.16 -0.05 -0.06 -0.04 2.97 2.67 2gx1A8 GLY 17 H -0.25 0.09 0.12 -0.55 8.43 7.85 2gx1A8 GLY 17 HA2 -0.16 -0.02 0.32 -0.51 4.01 3.64 2gx1A8 GLY 17 HA3 -0.07 0.07 0.41 -0.51 4.01 3.90 2gx1A8 TRP 18 H -0.32 0.01 0.00 -0.55 7.97 7.12 2gx1A8 TRP 18 HA -0.01 0.09 0.24 -0.75 4.62 4.18 2gx1A8 TRP 18 HB2 -0.01 -0.06 -0.02 -0.04 3.23 3.10 2gx1A8 TRP 18 HB3 -0.01 -0.01 0.10 -0.04 3.23 3.27 2gx1A8 TRP 18 HD1 -0.01 0.10 0.04 -0.04 7.22 7.31 2gx1A8 TRP 18 HE1 -0.01 0.02 0.03 -0.04 10.20 10.20 2gx1A8 TRP 18 HE3 -0.01 -0.01 0.00 -0.04 7.59 7.53 2gx1A8 TRP 18 HZ2 -0.01 0.01 0.02 -0.04 7.44 7.42 2gx1A8 TRP 18 HZ3 -0.01 -0.01 0.00 -0.04 7.13 7.08 2gx1A8 TRP 18 HH2 -0.01 -0.00 0.01 -0.04 7.19 7.15 2gx1A8 ASN 19 H 0.13 0.16 -0.22 -0.55 8.53 8.06 2gx1A8 ASN 19 HA 0.09 0.06 0.73 -0.75 4.76 4.89 2gx1A8 ASN 19 HB2 0.04 0.21 -0.07 -0.04 2.88 3.02 2gx1A8 ASN 19 HB3 0.06 -0.08 -0.16 -0.04 2.79 2.57 2gx1A8 ASN 19 HD21 0.05 -0.08 -0.00 -0.04 7.03 6.95 2gx1A8 ASN 19 HD22 0.03 0.21 -0.03 -0.04 7.74 7.91 2gx1A8 ALA 20 H 0.06 0.11 -0.13 -0.55 8.40 7.90 2gx1A8 ALA 20 HA 0.04 0.10 0.70 -0.75 4.34 4.43 2gx1A8 ALA 20 HB3 0.03 -0.05 -0.21 -0.04 1.41 1.15 2gx1A8 CYS 21 H 0.03 0.09 0.06 -0.55 8.50 8.13 2gx1A8 CYS 21 HA 0.02 0.30 0.37 -0.75 4.58 4.51 2gx1A8 CYS 21 HB2 0.03 -0.09 -0.34 -0.04 2.97 2.53 2gx1A8 CYS 21 HB3 0.02 0.02 -0.10 -0.04 2.97 2.86 2gx1A8 ALA 22 H 0.01 0.46 0.25 -0.55 8.40 8.58 2gx1A8 ALA 22 HA 0.00 0.22 0.91 -0.75 4.34 4.73 2gx1A8 ALA 22 HB3 0.02 0.01 0.04 -0.04 1.41 1.44 2gx1A8 LEU 23 H -0.00 0.15 0.10 -0.55 8.37 8.07 2gx1A8 LEU 23 HA -0.02 0.13 0.43 -0.75 4.35 4.14 2gx1A8 LEU 23 HB2 -0.02 -0.02 0.12 -0.04 1.64 1.67 2gx1A8 LEU 23 HB3 -0.04 0.04 0.18 -0.04 1.64 1.79 2gx1A8 LEU 23 HG 0.02 0.04 0.04 -0.04 1.64 1.69 2gx1A8 LEU 23 HD13 0.01 0.01 -0.09 -0.04 0.93 0.83 2gx1A8 LEU 23 HD23 0.07 0.00 0.02 -0.04 0.89 0.95 2gx1A8 GLY 24 H -0.03 0.71 -0.37 -0.55 8.43 8.19 2gx1A8 GLY 24 HA2 -0.04 0.06 0.24 -0.51 4.01 3.76 2gx1A8 GLY 24 HA3 -0.07 0.06 0.42 -0.51 4.01 3.91 2gx1A8 ILE 25 H -0.08 -0.02 -0.78 -0.55 8.25 6.82 2gx1A8 ILE 25 HA -0.03 0.01 0.43 -0.75 4.18 3.84 2gx1A8 ILE 25 HB -0.24 0.08 -0.25 -0.04 1.89 1.44 2gx1A8 ILE 25 HG12 -0.28 0.08 -0.92 -0.04 1.49 0.34 2gx1A8 ILE 25 HG13 -0.36 0.05 -0.42 -0.04 1.21 0.44 2gx1A8 ILE 25 HG23 -0.11 0.06 -0.50 -0.04 0.93 0.34 2gx1A8 ILE 25 HD13 -1.39 -0.01 -0.13 -0.04 0.88 -0.69 2gx1A8 CYS 26 H 0.07 0.52 0.17 -0.55 8.50 8.71 2gx1A8 CYS 26 HA 0.05 0.18 0.41 -0.75 4.58 4.47 2gx1A8 CYS 26 HB2 0.10 0.27 0.40 -0.04 2.97 3.69 2gx1A8 CYS 26 HB3 0.07 -0.07 -0.04 -0.04 2.97 2.88 2gx1A8 MET 27 H 0.06 0.72 0.22 -0.55 8.47 8.92 2gx1A8 MET 27 HA 0.14 0.10 0.73 -0.75 4.52 4.74 2gx1A8 MET 27 HB2 0.09 -0.10 -0.09 -0.04 2.15 2.01 2gx1A8 MET 27 HB3 0.13 0.00 0.03 -0.04 2.03 2.16 2gx1A8 MET 27 HG2 0.34 0.34 -0.20 -0.04 2.63 3.07 2gx1A8 MET 27 HG3 0.29 -0.04 -0.25 -0.04 2.56 2.51 2gx1A8 MET 27 HE3 0.25 -0.00 -0.03 -0.04 2.10 2.28 2gx1A8 PRO 28 HA 0.05 0.11 0.46 -0.51 4.44 4.54 2gx1A8 PRO 28 HB2 0.03 0.08 0.20 -0.04 2.28 2.55 2gx1A8 PRO 28 HB3 0.04 0.02 0.13 -0.04 2.02 2.17 2gx1A8 PRO 28 HG2 0.03 0.04 0.08 -0.04 2.03 2.13 2gx1A8 PRO 28 HG3 0.04 0.02 0.10 -0.04 2.03 2.15 2gx1A8 PRO 28 HD2 0.05 0.06 0.22 -0.04 3.68 3.96 2gx1A8 PRO 28 HD3 0.07 0.11 0.17 -0.04 3.65 3.96 2gx1A8 ARG 29 H 0.05 0.47 0.25 -0.55 8.46 8.68 2gx1A8 ARG 29 HA 0.05 -0.07 0.19 -0.75 4.34 3.75 2gx1A8 ARG 29 HB2 0.07 0.28 0.18 -0.04 1.90 2.39 2gx1A8 ARG 29 HB3 0.06 0.05 0.18 -0.04 1.80 2.05 2gx1A8 ARG 29 HG2 0.04 0.01 0.08 -0.04 1.67 1.76 2gx1A8 ARG 29 HG3 0.04 -0.06 0.02 -0.04 1.67 1.63 2gx1A8 ARG 29 HD2 0.06 0.07 0.05 -0.04 3.22 3.35 2gx1A8 ARG 29 HD3 0.06 0.02 0.02 -0.04 3.22 3.28