============================================================================= 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 6.201 6.272 -5.049 -99.200 -91.000 TRP 7 1.040 -1.802 5.694 -6.926 -99.200 -91.000 TRP6 7 1.020 -3.866 5.765 -8.142 -99.200 -91.000 TRP 18 1.040 -2.270 -8.216 -0.922 -99.200 -91.000 TRP6 18 1.020 -2.537 -10.352 -1.978 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gx1A12 GLY 1 HA2 -0.02 -0.07 0.20 -0.51 4.01 3.61 2gx1A12 GLY 1 HA3 -0.02 -0.04 0.20 -0.51 4.01 3.64 2gx1A12 CYS 2 H -0.07 0.17 0.14 -0.55 8.50 8.19 2gx1A12 CYS 2 HA -0.02 0.07 0.50 -0.75 4.58 4.37 2gx1A12 CYS 2 HB2 -0.11 0.07 0.14 -0.04 2.97 3.03 2gx1A12 CYS 2 HB3 -0.07 0.17 -0.09 -0.04 2.97 2.94 2gx1A12 LYS 3 H -0.09 0.37 0.24 -0.55 8.42 8.39 2gx1A12 LYS 3 HA -0.55 0.18 0.92 -0.75 4.32 4.12 2gx1A12 LYS 3 HB2 0.09 0.07 -0.07 -0.04 1.87 1.93 2gx1A12 LYS 3 HB3 0.49 -0.10 0.02 -0.04 1.79 2.16 2gx1A12 LYS 3 HG2 0.34 0.06 -0.25 -0.04 1.46 1.57 2gx1A12 LYS 3 HG3 0.10 -0.04 -0.23 -0.04 1.46 1.25 2gx1A12 LYS 3 HD2 0.17 -0.04 -0.27 -0.04 1.69 1.51 2gx1A12 LYS 3 HD3 0.35 -0.07 -0.30 -0.04 1.68 1.62 2gx1A12 LYS 3 HE2 0.17 -0.03 -0.10 -0.04 2.99 2.99 2gx1A12 LYS 3 HE3 0.11 -0.08 -0.05 -0.04 2.99 2.94 2gx1A12 LEU 4 H -2.15 0.10 0.07 -0.55 8.37 5.85 2gx1A12 LEU 4 HA -0.46 0.09 0.57 -0.75 4.35 3.80 2gx1A12 LEU 4 HB2 -1.88 0.03 0.10 -0.04 1.64 -0.15 2gx1A12 LEU 4 HB3 -0.33 -0.19 0.21 -0.04 1.64 1.29 2gx1A12 LEU 4 HG -0.33 0.03 0.05 -0.04 1.64 1.34 2gx1A12 LEU 4 HD13 -0.73 0.02 -0.20 -0.04 0.93 -0.02 2gx1A12 LEU 4 HD23 -0.35 0.02 0.02 -0.04 0.89 0.54 2gx1A12 THR 5 H -0.16 0.09 0.14 -0.55 8.28 7.80 2gx1A12 THR 5 HA -0.12 0.15 0.59 -0.75 4.39 4.26 2gx1A12 THR 5 HB -0.57 -0.08 0.22 -0.04 4.32 3.86 2gx1A12 THR 5 HG23 -0.24 0.02 0.11 -0.04 1.22 1.07 2gx1A12 PHE 6 H 0.05 0.07 0.08 -0.55 8.34 7.98 2gx1A12 PHE 6 HA 0.13 0.10 0.31 -0.75 4.62 4.41 2gx1A12 PHE 6 HB2 0.20 -0.04 0.12 -0.04 3.15 3.39 2gx1A12 PHE 6 HB3 0.08 0.04 0.18 -0.04 3.06 3.32 2gx1A12 PHE 6 HD2 0.08 0.01 -0.02 -0.04 7.28 7.32 2gx1A12 PHE 6 HE2 0.04 0.00 -0.02 -0.04 7.38 7.36 2gx1A12 PHE 6 HZ 0.03 0.01 -0.01 -0.04 7.32 7.31 2gx1A12 TRP 7 H 0.45 0.48 -0.96 -0.55 7.97 7.39 2gx1A12 TRP 7 HA 0.06 0.14 0.77 -0.75 4.62 4.84 2gx1A12 TRP 7 HB2 0.02 0.14 -0.11 -0.04 3.23 3.24 2gx1A12 TRP 7 HB3 0.02 0.09 -0.10 -0.04 3.23 3.20 2gx1A12 TRP 7 HD1 0.08 -0.20 -0.69 -0.04 7.22 6.36 2gx1A12 TRP 7 HE1 0.05 0.03 -0.07 -0.04 10.20 10.17 2gx1A12 TRP 7 HE3 0.01 0.08 0.01 -0.04 7.59 7.64 2gx1A12 TRP 7 HZ2 0.01 0.02 0.00 -0.04 7.44 7.43 2gx1A12 TRP 7 HZ3 0.00 0.07 0.03 -0.04 7.13 7.19 2gx1A12 TRP 7 HH2 0.00 0.03 0.02 -0.04 7.19 7.20 2gx1A12 LYS 8 H 0.06 0.11 0.10 -0.55 8.42 8.13 2gx1A12 LYS 8 HA 0.10 0.43 0.53 -0.75 4.32 4.62 2gx1A12 LYS 8 HB2 0.03 0.01 0.16 -0.04 1.87 2.02 2gx1A12 LYS 8 HB3 0.03 -0.09 0.20 -0.04 1.79 1.89 2gx1A12 LYS 8 HG2 0.05 0.14 -0.20 -0.04 1.46 1.41 2gx1A12 LYS 8 HG3 0.03 -0.02 0.02 -0.04 1.46 1.45 2gx1A12 LYS 8 HD2 0.04 -0.05 0.05 -0.04 1.69 1.68 2gx1A12 LYS 8 HD3 0.04 -0.02 -0.10 -0.04 1.68 1.55 2gx1A12 LYS 8 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 2gx1A12 LYS 8 HE3 0.01 0.02 0.01 -0.04 2.99 2.98 2gx1A12 CYS 9 H 0.10 0.16 0.19 -0.55 8.50 8.41 2gx1A12 CYS 9 HA 0.09 0.13 0.71 -0.75 4.58 4.76 2gx1A12 CYS 9 HB2 0.08 -0.01 -0.09 -0.04 2.97 2.92 2gx1A12 CYS 9 HB3 0.10 0.07 -0.05 -0.04 2.97 3.05 2gx1A12 LYS 10 H 0.05 0.04 0.11 -0.55 8.42 8.07 2gx1A12 LYS 10 HA 0.04 0.22 0.78 -0.75 4.32 4.60 2gx1A12 LYS 10 HB2 0.04 -0.00 0.04 -0.04 1.87 1.91 2gx1A12 LYS 10 HB3 0.03 -0.00 -0.04 -0.04 1.79 1.74 2gx1A12 LYS 10 HG2 0.03 -0.01 0.02 -0.04 1.46 1.46 2gx1A12 LYS 10 HG3 0.03 0.06 -0.07 -0.04 1.46 1.44 2gx1A12 LYS 10 HD2 0.03 -0.01 -0.03 -0.04 1.69 1.63 2gx1A12 LYS 10 HD3 0.02 -0.01 -0.03 -0.04 1.68 1.63 2gx1A12 LYS 10 HE2 0.02 0.01 -0.05 -0.04 2.99 2.93 2gx1A12 LYS 10 HE3 0.03 0.02 -0.07 -0.04 2.99 2.93 2gx1A12 ASN 11 H 0.04 0.03 0.13 -0.55 8.53 8.18 2gx1A12 ASN 11 HA 0.03 0.25 0.92 -0.75 4.76 5.20 2gx1A12 ASN 11 HB2 0.03 0.10 0.00 -0.04 2.88 2.97 2gx1A12 ASN 11 HB3 0.03 0.01 0.06 -0.04 2.79 2.84 2gx1A12 ASN 11 HD21 0.04 0.07 -0.24 -0.04 7.03 6.86 2gx1A12 ASN 11 HD22 0.05 0.06 -0.34 -0.04 7.74 7.47 2gx1A12 LYS 12 H 0.03 0.24 0.16 -0.55 8.42 8.29 2gx1A12 LYS 12 HA 0.04 -0.06 0.41 -0.75 4.32 3.95 2gx1A12 LYS 12 HB2 0.03 0.05 0.21 -0.04 1.87 2.12 2gx1A12 LYS 12 HB3 0.03 -0.00 0.16 -0.04 1.79 1.93 2gx1A12 LYS 12 HG2 0.03 0.05 -0.05 -0.04 1.46 1.44 2gx1A12 LYS 12 HG3 0.04 0.17 0.32 -0.04 1.46 1.95 2gx1A12 LYS 12 HD2 0.02 -0.03 0.05 -0.04 1.69 1.69 2gx1A12 LYS 12 HD3 0.02 0.02 0.08 -0.04 1.68 1.75 2gx1A12 LYS 12 HE2 -0.00 -0.01 0.02 -0.04 2.99 2.95 2gx1A12 LYS 12 HE3 -0.01 0.03 -0.02 -0.04 2.99 2.94 2gx1A12 LYS 13 H 0.05 0.04 -0.19 -0.55 8.42 7.77 2gx1A12 LYS 13 HA 0.17 0.18 0.50 -0.75 4.32 4.41 2gx1A12 LYS 13 HB2 0.06 -0.05 0.04 -0.04 1.87 1.88 2gx1A12 LYS 13 HB3 0.11 0.07 0.15 -0.04 1.79 2.08 2gx1A12 LYS 13 HG2 0.08 0.07 -0.03 -0.04 1.46 1.54 2gx1A12 LYS 13 HG3 0.04 -0.08 0.02 -0.04 1.46 1.40 2gx1A12 LYS 13 HD2 0.06 0.02 0.03 -0.04 1.69 1.76 2gx1A12 LYS 13 HD3 0.04 0.03 0.02 -0.04 1.68 1.72 2gx1A12 LYS 13 HE2 0.01 -0.04 0.01 -0.04 2.99 2.94 2gx1A12 LYS 13 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 2gx1A12 GLU 14 H 0.05 0.32 -0.76 -0.55 8.60 7.66 2gx1A12 GLU 14 HA 0.02 0.20 0.72 -0.75 4.29 4.48 2gx1A12 GLU 14 HB2 0.03 0.02 0.09 -0.04 2.09 2.19 2gx1A12 GLU 14 HB3 0.04 -0.06 0.08 -0.04 1.99 2.01 2gx1A12 GLU 14 HG2 0.04 0.11 -0.05 -0.04 2.34 2.41 2gx1A12 GLU 14 HG3 0.03 -0.01 -0.40 -0.04 2.34 1.91 2gx1A12 CYS 15 H 0.03 0.16 -0.10 -0.55 8.50 8.04 2gx1A12 CYS 15 HA -0.07 0.01 0.51 -0.75 4.58 4.27 2gx1A12 CYS 15 HB2 -0.01 -0.09 -0.14 -0.04 2.97 2.69 2gx1A12 CYS 15 HB3 -0.07 0.13 -0.06 -0.04 2.97 2.93 2gx1A12 CYS 16 H -0.21 0.89 0.29 -0.55 8.50 8.91 2gx1A12 CYS 16 HA -0.23 0.09 0.28 -0.75 4.58 3.97 2gx1A12 CYS 16 HB2 -0.27 -0.16 0.05 -0.04 2.97 2.55 2gx1A12 CYS 16 HB3 -0.24 -0.01 -0.05 -0.04 2.97 2.63 2gx1A12 GLY 17 H -0.21 0.05 -0.10 -0.55 8.43 7.63 2gx1A12 GLY 17 HA2 -0.24 0.07 0.51 -0.51 4.01 3.84 2gx1A12 GLY 17 HA3 -0.13 -0.04 0.24 -0.51 4.01 3.57 2gx1A12 TRP 18 H -0.32 0.19 0.14 -0.55 7.97 7.44 2gx1A12 TRP 18 HA -0.04 0.09 0.27 -0.75 4.62 4.18 2gx1A12 TRP 18 HB2 -0.04 -0.07 0.13 -0.04 3.23 3.21 2gx1A12 TRP 18 HB3 -0.03 -0.02 0.08 -0.04 3.23 3.22 2gx1A12 TRP 18 HD1 -0.03 0.05 0.04 -0.04 7.22 7.24 2gx1A12 TRP 18 HE1 -0.02 0.00 0.03 -0.04 10.20 10.17 2gx1A12 TRP 18 HE3 -0.03 -0.04 0.04 -0.04 7.59 7.53 2gx1A12 TRP 18 HZ2 -0.02 -0.00 0.02 -0.04 7.44 7.40 2gx1A12 TRP 18 HZ3 -0.02 -0.03 0.02 -0.04 7.13 7.06 2gx1A12 TRP 18 HH2 -0.02 -0.02 0.02 -0.04 7.19 7.13 2gx1A12 ASN 19 H 0.11 0.12 0.09 -0.55 8.53 8.31 2gx1A12 ASN 19 HA 0.04 0.12 0.77 -0.75 4.76 4.94 2gx1A12 ASN 19 HB2 -0.02 0.16 -0.03 -0.04 2.88 2.96 2gx1A12 ASN 19 HB3 -0.01 -0.14 -0.11 -0.04 2.79 2.49 2gx1A12 ASN 19 HD21 -0.04 -0.26 -0.20 -0.04 7.03 6.49 2gx1A12 ASN 19 HD22 -0.08 0.03 0.02 -0.04 7.74 7.67 2gx1A12 ALA 20 H 0.01 0.13 -0.15 -0.55 8.40 7.85 2gx1A12 ALA 20 HA 0.03 0.17 0.87 -0.75 4.34 4.65 2gx1A12 ALA 20 HB3 0.01 -0.05 -0.35 -0.04 1.41 0.99 2gx1A12 CYS 21 H 0.03 0.10 0.04 -0.55 8.50 8.12 2gx1A12 CYS 21 HA 0.04 0.36 0.41 -0.75 4.58 4.63 2gx1A12 CYS 21 HB2 0.04 -0.08 -0.37 -0.04 2.97 2.51 2gx1A12 CYS 21 HB3 0.03 0.04 -0.11 -0.04 2.97 2.90 2gx1A12 ALA 22 H 0.04 0.54 0.28 -0.55 8.40 8.72 2gx1A12 ALA 22 HA 0.03 0.23 0.90 -0.75 4.34 4.74 2gx1A12 ALA 22 HB3 0.03 0.02 0.08 -0.04 1.41 1.50 2gx1A12 LEU 23 H 0.06 0.16 0.11 -0.55 8.37 8.15 2gx1A12 LEU 23 HA 0.04 0.13 0.43 -0.75 4.35 4.19 2gx1A12 LEU 23 HB2 0.10 -0.03 0.14 -0.04 1.64 1.80 2gx1A12 LEU 23 HB3 0.07 0.05 0.19 -0.04 1.64 1.90 2gx1A12 LEU 23 HG 0.05 0.04 0.04 -0.04 1.64 1.72 2gx1A12 LEU 23 HD13 0.04 0.01 -0.07 -0.04 0.93 0.87 2gx1A12 LEU 23 HD23 0.07 0.00 0.03 -0.04 0.89 0.96 2gx1A12 GLY 24 H 0.05 0.78 -0.32 -0.55 8.43 8.39 2gx1A12 GLY 24 HA2 0.05 0.08 0.26 -0.51 4.01 3.88 2gx1A12 GLY 24 HA3 0.05 0.06 0.42 -0.51 4.01 4.02 2gx1A12 ILE 25 H 0.08 -0.05 -0.68 -0.55 8.25 7.05 2gx1A12 ILE 25 HA 0.12 0.13 0.56 -0.75 4.18 4.24 2gx1A12 ILE 25 HB 0.20 0.07 -0.23 -0.04 1.89 1.89 2gx1A12 ILE 25 HG12 0.12 0.10 -0.79 -0.04 1.49 0.88 2gx1A12 ILE 25 HG13 0.15 -0.16 -0.37 -0.04 1.21 0.79 2gx1A12 ILE 25 HG23 0.22 0.05 -0.54 -0.04 0.93 0.63 2gx1A12 ILE 25 HD13 0.28 -0.01 -0.14 -0.04 0.88 0.97 2gx1A12 CYS 26 H 0.11 0.58 0.26 -0.55 8.50 8.90 2gx1A12 CYS 26 HA 0.02 0.13 0.35 -0.75 4.58 4.33 2gx1A12 CYS 26 HB2 -0.01 0.19 0.55 -0.04 2.97 3.66 2gx1A12 CYS 26 HB3 -0.02 -0.10 -0.01 -0.04 2.97 2.80 2gx1A12 MET 27 H 0.00 0.69 0.23 -0.55 8.47 8.84 2gx1A12 MET 27 HA -0.15 0.12 0.79 -0.75 4.52 4.52 2gx1A12 MET 27 HB2 0.03 -0.07 -0.16 -0.04 2.15 1.91 2gx1A12 MET 27 HB3 0.01 0.01 0.03 -0.04 2.03 2.04 2gx1A12 MET 27 HG2 -0.44 0.23 -0.10 -0.04 2.63 2.28 2gx1A12 MET 27 HG3 0.12 -0.03 -0.23 -0.04 2.56 2.38 2gx1A12 MET 27 HE3 -0.36 -0.02 0.05 -0.04 2.10 1.73 2gx1A12 PRO 28 HA 0.00 0.11 0.42 -0.51 4.44 4.46 2gx1A12 PRO 28 HB2 0.01 0.07 0.20 -0.04 2.28 2.52 2gx1A12 PRO 28 HB3 0.02 0.03 0.13 -0.04 2.02 2.15 2gx1A12 PRO 28 HG2 0.02 0.05 0.07 -0.04 2.03 2.13 2gx1A12 PRO 28 HG3 0.03 0.01 0.11 -0.04 2.03 2.14 2gx1A12 PRO 28 HD2 0.02 0.08 0.25 -0.04 3.68 3.99 2gx1A12 PRO 28 HD3 0.04 0.12 0.17 -0.04 3.65 3.93 2gx1A12 ARG 29 H -0.01 0.48 0.28 -0.55 8.46 8.67 2gx1A12 ARG 29 HA 0.01 0.01 0.02 -0.75 4.34 3.63 2gx1A12 ARG 29 HB2 0.00 0.08 0.16 -0.04 1.90 2.10 2gx1A12 ARG 29 HB3 0.01 -0.01 0.06 -0.04 1.80 1.82 2gx1A12 ARG 29 HG2 0.03 -0.08 -0.17 -0.04 1.67 1.41 2gx1A12 ARG 29 HG3 0.05 0.24 0.22 -0.04 1.67 2.13 2gx1A12 ARG 29 HD2 0.04 0.05 -0.03 -0.04 3.22 3.24 2gx1A12 ARG 29 HD3 0.03 -0.05 0.02 -0.04 3.22 3.18