============================================================================= 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 5.381 8.203 -3.304 -99.200 -91.000 TRP 7 1.040 -1.465 5.423 -7.087 -99.200 -91.000 TRP6 7 1.020 -3.325 5.457 -8.594 -99.200 -91.000 TRP 18 1.040 -2.048 -8.236 -1.273 -99.200 -91.000 TRP6 18 1.020 -2.134 -10.449 -2.184 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gx1A10 GLY 1 HA2 0.03 -0.12 0.22 -0.51 4.01 3.63 2gx1A10 GLY 1 HA3 0.05 -0.02 0.12 -0.51 4.01 3.65 2gx1A10 CYS 2 H 0.01 -0.01 0.09 -0.55 8.50 8.04 2gx1A10 CYS 2 HA -0.02 0.42 0.53 -0.75 4.58 4.77 2gx1A10 CYS 2 HB2 -0.03 -0.04 0.15 -0.04 2.97 3.01 2gx1A10 CYS 2 HB3 -0.06 -0.07 0.11 -0.04 2.97 2.91 2gx1A10 LYS 3 H -0.06 0.44 0.54 -0.55 8.42 8.79 2gx1A10 LYS 3 HA -0.34 0.11 0.78 -0.75 4.32 4.11 2gx1A10 LYS 3 HB2 0.13 0.13 -0.02 -0.04 1.87 2.07 2gx1A10 LYS 3 HB3 0.45 -0.21 0.07 -0.04 1.79 2.07 2gx1A10 LYS 3 HG2 0.26 0.07 -0.35 -0.04 1.46 1.40 2gx1A10 LYS 3 HG3 0.14 0.39 -0.41 -0.04 1.46 1.54 2gx1A10 LYS 3 HD2 0.24 0.21 -0.25 -0.04 1.69 1.86 2gx1A10 LYS 3 HD3 0.61 -0.17 -0.11 -0.04 1.68 1.97 2gx1A10 LYS 3 HE2 0.15 0.05 -0.12 -0.04 2.99 3.03 2gx1A10 LYS 3 HE3 0.12 -0.01 -0.06 -0.04 2.99 3.00 2gx1A10 LEU 4 H -1.91 0.10 0.07 -0.55 8.37 6.08 2gx1A10 LEU 4 HA -0.44 0.07 0.55 -0.75 4.35 3.78 2gx1A10 LEU 4 HB2 -2.57 0.04 0.09 -0.04 1.64 -0.84 2gx1A10 LEU 4 HB3 -0.41 -0.17 0.18 -0.04 1.64 1.20 2gx1A10 LEU 4 HG -0.34 0.02 0.05 -0.04 1.64 1.32 2gx1A10 LEU 4 HD13 -0.71 0.02 -0.17 -0.04 0.93 0.03 2gx1A10 LEU 4 HD23 -0.36 0.01 0.01 -0.04 0.89 0.51 2gx1A10 THR 5 H -0.07 0.07 0.11 -0.55 8.28 7.84 2gx1A10 THR 5 HA 0.10 0.09 0.44 -0.75 4.39 4.26 2gx1A10 THR 5 HB 0.19 -0.11 0.23 -0.04 4.32 4.59 2gx1A10 THR 5 HG23 0.09 -0.01 -0.01 -0.04 1.22 1.24 2gx1A10 PHE 6 H 0.47 0.05 0.06 -0.55 8.34 8.36 2gx1A10 PHE 6 HA 0.14 0.09 0.32 -0.75 4.62 4.42 2gx1A10 PHE 6 HB2 0.16 -0.05 0.16 -0.04 3.15 3.37 2gx1A10 PHE 6 HB3 0.10 0.00 0.19 -0.04 3.06 3.32 2gx1A10 PHE 6 HD2 0.05 0.04 -0.07 -0.04 7.28 7.26 2gx1A10 PHE 6 HE2 0.03 -0.02 -0.05 -0.04 7.38 7.30 2gx1A10 PHE 6 HZ 0.02 -0.00 -0.02 -0.04 7.32 7.28 2gx1A10 TRP 7 H 0.45 0.71 -0.73 -0.55 7.97 7.85 2gx1A10 TRP 7 HA -0.00 0.11 0.79 -0.75 4.62 4.77 2gx1A10 TRP 7 HB2 0.02 0.20 -0.09 -0.04 3.23 3.32 2gx1A10 TRP 7 HB3 0.01 0.11 -0.07 -0.04 3.23 3.24 2gx1A10 TRP 7 HD1 0.10 -0.21 -0.86 -0.04 7.22 6.20 2gx1A10 TRP 7 HE1 0.05 0.01 -0.10 -0.04 10.20 10.12 2gx1A10 TRP 7 HE3 0.01 0.13 0.01 -0.04 7.59 7.70 2gx1A10 TRP 7 HZ2 0.02 0.01 -0.01 -0.04 7.44 7.41 2gx1A10 TRP 7 HZ3 0.00 0.07 0.01 -0.04 7.13 7.17 2gx1A10 TRP 7 HH2 0.00 0.02 -0.00 -0.04 7.19 7.17 2gx1A10 LYS 8 H -0.04 0.11 0.05 -0.55 8.42 7.99 2gx1A10 LYS 8 HA -0.04 0.19 0.41 -0.75 4.32 4.13 2gx1A10 LYS 8 HB2 -0.06 -0.06 0.17 -0.04 1.87 1.88 2gx1A10 LYS 8 HB3 -0.00 -0.02 0.13 -0.04 1.79 1.85 2gx1A10 LYS 8 HG2 -0.03 -0.06 -0.01 -0.04 1.46 1.33 2gx1A10 LYS 8 HG3 -0.03 0.17 0.04 -0.04 1.46 1.60 2gx1A10 LYS 8 HD2 -0.10 0.07 0.04 -0.04 1.69 1.67 2gx1A10 LYS 8 HD3 -0.08 -0.06 0.04 -0.04 1.68 1.54 2gx1A10 LYS 8 HE2 -0.05 -0.05 0.01 -0.04 2.99 2.86 2gx1A10 LYS 8 HE3 -0.04 0.00 0.01 -0.04 2.99 2.92 2gx1A10 CYS 9 H 0.03 0.09 0.20 -0.55 8.50 8.26 2gx1A10 CYS 9 HA 0.06 0.19 0.86 -0.75 4.58 4.94 2gx1A10 CYS 9 HB2 0.05 0.01 -0.02 -0.04 2.97 2.97 2gx1A10 CYS 9 HB3 0.08 0.13 -0.05 -0.04 2.97 3.10 2gx1A10 LYS 10 H 0.04 0.15 0.14 -0.55 8.42 8.19 2gx1A10 LYS 10 HA 0.02 0.15 0.62 -0.75 4.32 4.34 2gx1A10 LYS 10 HB2 0.03 -0.01 0.14 -0.04 1.87 1.99 2gx1A10 LYS 10 HB3 0.02 -0.02 -0.01 -0.04 1.79 1.74 2gx1A10 LYS 10 HG2 0.02 0.03 -0.11 -0.04 1.46 1.36 2gx1A10 LYS 10 HG3 0.02 0.01 0.00 -0.04 1.46 1.45 2gx1A10 LYS 10 HD2 0.01 0.03 0.05 -0.04 1.69 1.74 2gx1A10 LYS 10 HD3 0.01 -0.00 -0.03 -0.04 1.68 1.62 2gx1A10 LYS 10 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.94 2gx1A10 LYS 10 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.95 2gx1A10 ASN 11 H 0.03 0.04 0.04 -0.55 8.53 8.10 2gx1A10 ASN 11 HA 0.02 0.29 0.76 -0.75 4.76 5.08 2gx1A10 ASN 11 HB2 0.02 -0.09 0.17 -0.04 2.88 2.94 2gx1A10 ASN 11 HB3 0.02 0.11 -0.17 -0.04 2.79 2.71 2gx1A10 ASN 11 HD21 0.03 0.05 -0.08 -0.04 7.03 6.98 2gx1A10 ASN 11 HD22 0.03 0.10 -0.10 -0.04 7.74 7.73 2gx1A10 LYS 12 H 0.03 0.16 0.16 -0.55 8.42 8.22 2gx1A10 LYS 12 HA 0.05 -0.02 0.56 -0.75 4.32 4.16 2gx1A10 LYS 12 HB2 0.03 0.02 0.17 -0.04 1.87 2.05 2gx1A10 LYS 12 HB3 0.03 -0.07 0.22 -0.04 1.79 1.93 2gx1A10 LYS 12 HG2 0.06 0.05 -0.12 -0.04 1.46 1.40 2gx1A10 LYS 12 HG3 0.05 0.08 0.28 -0.04 1.46 1.82 2gx1A10 LYS 12 HD2 0.01 -0.03 0.03 -0.04 1.69 1.65 2gx1A10 LYS 12 HD3 -0.00 -0.04 0.02 -0.04 1.68 1.61 2gx1A10 LYS 12 HE2 -0.01 0.01 -0.07 -0.04 2.99 2.88 2gx1A10 LYS 12 HE3 0.01 0.04 -0.11 -0.04 2.99 2.89 2gx1A10 LYS 13 H 0.05 0.06 0.07 -0.55 8.42 8.05 2gx1A10 LYS 13 HA 0.17 0.15 0.36 -0.75 4.32 4.25 2gx1A10 LYS 13 HB2 0.11 0.06 0.06 -0.04 1.87 2.06 2gx1A10 LYS 13 HB3 0.07 -0.02 0.11 -0.04 1.79 1.91 2gx1A10 LYS 13 HG2 0.04 -0.12 0.02 -0.04 1.46 1.36 2gx1A10 LYS 13 HG3 0.05 0.09 -0.32 -0.04 1.46 1.24 2gx1A10 LYS 13 HD2 0.04 0.00 -0.01 -0.04 1.69 1.69 2gx1A10 LYS 13 HD3 0.03 -0.00 -0.05 -0.04 1.68 1.62 2gx1A10 LYS 13 HE2 0.06 0.04 -0.16 -0.04 2.99 2.89 2gx1A10 LYS 13 HE3 0.06 0.00 -0.04 -0.04 2.99 2.96 2gx1A10 GLU 14 H 0.05 -0.08 -0.96 -0.55 8.60 7.08 2gx1A10 GLU 14 HA 0.04 0.06 0.20 -0.75 4.29 3.82 2gx1A10 GLU 14 HB2 0.04 -0.16 0.01 -0.04 2.09 1.94 2gx1A10 GLU 14 HB3 0.05 0.23 -0.04 -0.04 1.99 2.18 2gx1A10 GLU 14 HG2 0.06 -0.06 0.04 -0.04 2.34 2.34 2gx1A10 GLU 14 HG3 0.05 0.29 0.10 -0.04 2.34 2.73 2gx1A10 CYS 15 H 0.06 0.34 -0.48 -0.55 8.50 7.86 2gx1A10 CYS 15 HA -0.03 0.04 0.72 -0.75 4.58 4.56 2gx1A10 CYS 15 HB2 0.04 -0.04 -0.10 -0.04 2.97 2.83 2gx1A10 CYS 15 HB3 -0.00 0.13 -0.08 -0.04 2.97 2.98 2gx1A10 CYS 16 H -0.15 0.49 0.32 -0.55 8.50 8.62 2gx1A10 CYS 16 HA -0.17 0.04 0.31 -0.75 4.58 4.01 2gx1A10 CYS 16 HB2 -0.24 0.07 0.02 -0.04 2.97 2.79 2gx1A10 CYS 16 HB3 -0.22 -0.04 -0.07 -0.04 2.97 2.59 2gx1A10 GLY 17 H -0.18 0.12 -0.17 -0.55 8.43 7.65 2gx1A10 GLY 17 HA2 -0.24 0.04 0.51 -0.51 4.01 3.81 2gx1A10 GLY 17 HA3 -0.11 -0.06 0.23 -0.51 4.01 3.55 2gx1A10 TRP 18 H -0.31 0.16 0.18 -0.55 7.97 7.45 2gx1A10 TRP 18 HA -0.02 0.08 0.30 -0.75 4.62 4.23 2gx1A10 TRP 18 HB2 -0.02 -0.08 0.16 -0.04 3.23 3.26 2gx1A10 TRP 18 HB3 -0.01 0.00 0.06 -0.04 3.23 3.24 2gx1A10 TRP 18 HD1 -0.01 0.08 0.05 -0.04 7.22 7.29 2gx1A10 TRP 18 HE1 -0.01 -0.02 0.04 -0.04 10.20 10.17 2gx1A10 TRP 18 HE3 -0.01 -0.03 0.05 -0.04 7.59 7.56 2gx1A10 TRP 18 HZ2 -0.01 -0.01 0.03 -0.04 7.44 7.40 2gx1A10 TRP 18 HZ3 -0.01 -0.03 0.02 -0.04 7.13 7.07 2gx1A10 TRP 18 HH2 -0.01 -0.02 0.02 -0.04 7.19 7.13 2gx1A10 ASN 19 H 0.18 0.21 0.16 -0.55 8.53 8.53 2gx1A10 ASN 19 HA 0.10 0.08 0.63 -0.75 4.76 4.81 2gx1A10 ASN 19 HB2 0.06 0.26 -0.24 -0.04 2.88 2.92 2gx1A10 ASN 19 HB3 0.07 -0.01 -0.12 -0.04 2.79 2.69 2gx1A10 ASN 19 HD21 0.05 0.02 -0.09 -0.04 7.03 6.97 2gx1A10 ASN 19 HD22 0.06 0.21 -0.05 -0.04 7.74 7.92 2gx1A10 ALA 20 H 0.07 0.06 -0.25 -0.55 8.40 7.73 2gx1A10 ALA 20 HA 0.05 0.14 0.90 -0.75 4.34 4.68 2gx1A10 ALA 20 HB3 0.04 0.00 0.02 -0.04 1.41 1.43 2gx1A10 CYS 21 H 0.04 0.12 -0.04 -0.55 8.50 8.07 2gx1A10 CYS 21 HA 0.05 0.24 0.13 -0.75 4.58 4.25 2gx1A10 CYS 21 HB2 0.04 0.28 -0.29 -0.04 2.97 2.96 2gx1A10 CYS 21 HB3 0.03 -0.10 -0.19 -0.04 2.97 2.67 2gx1A10 ALA 22 H 0.05 0.44 0.31 -0.55 8.40 8.65 2gx1A10 ALA 22 HA 0.03 0.20 0.85 -0.75 4.34 4.66 2gx1A10 ALA 22 HB3 0.04 -0.01 0.07 -0.04 1.41 1.47 2gx1A10 LEU 23 H 0.06 0.14 0.12 -0.55 8.37 8.14 2gx1A10 LEU 23 HA 0.02 0.14 0.48 -0.75 4.35 4.23 2gx1A10 LEU 23 HB2 0.12 -0.02 0.11 -0.04 1.64 1.81 2gx1A10 LEU 23 HB3 0.07 0.04 0.18 -0.04 1.64 1.89 2gx1A10 LEU 23 HG 0.07 0.03 0.03 -0.04 1.64 1.74 2gx1A10 LEU 23 HD13 0.05 0.01 -0.11 -0.04 0.93 0.84 2gx1A10 LEU 23 HD23 0.12 0.00 0.02 -0.04 0.89 0.98 2gx1A10 GLY 24 H -0.00 0.64 -0.57 -0.55 8.43 7.96 2gx1A10 GLY 24 HA2 -0.02 0.07 0.23 -0.51 4.01 3.77 2gx1A10 GLY 24 HA3 -0.06 0.06 0.40 -0.51 4.01 3.90 2gx1A10 ILE 25 H -0.02 -0.03 -0.82 -0.55 8.25 6.83 2gx1A10 ILE 25 HA -0.01 0.01 0.45 -0.75 4.18 3.88 2gx1A10 ILE 25 HB -0.12 0.03 -0.28 -0.04 1.89 1.48 2gx1A10 ILE 25 HG12 -0.25 0.19 -0.88 -0.04 1.49 0.50 2gx1A10 ILE 25 HG13 -0.28 0.24 -0.46 -0.04 1.21 0.67 2gx1A10 ILE 25 HG23 -0.09 0.06 -0.53 -0.04 0.93 0.33 2gx1A10 ILE 25 HD13 -1.29 -0.02 -0.14 -0.04 0.88 -0.61 2gx1A10 CYS 26 H 0.12 0.46 0.17 -0.55 8.50 8.71 2gx1A10 CYS 26 HA 0.09 0.16 0.30 -0.75 4.58 4.37 2gx1A10 CYS 26 HB2 0.12 0.08 0.47 -0.04 2.97 3.59 2gx1A10 CYS 26 HB3 0.08 -0.09 -0.09 -0.04 2.97 2.83 2gx1A10 MET 27 H 0.10 0.60 0.28 -0.55 8.47 8.90 2gx1A10 MET 27 HA 0.14 0.13 0.80 -0.75 4.52 4.83 2gx1A10 MET 27 HB2 0.15 -0.08 0.03 -0.04 2.15 2.21 2gx1A10 MET 27 HB3 0.13 -0.02 0.01 -0.04 2.03 2.11 2gx1A10 MET 27 HG2 0.42 0.23 -0.19 -0.04 2.63 3.05 2gx1A10 MET 27 HG3 0.48 -0.02 -0.28 -0.04 2.56 2.69 2gx1A10 MET 27 HE3 -0.16 -0.01 0.03 -0.04 2.10 1.92 2gx1A10 PRO 28 HA 0.04 0.09 0.50 -0.51 4.44 4.56 2gx1A10 PRO 28 HB2 0.03 0.06 0.15 -0.04 2.28 2.48 2gx1A10 PRO 28 HB3 0.04 0.04 0.12 -0.04 2.02 2.18 2gx1A10 PRO 28 HG2 0.04 0.05 0.15 -0.04 2.03 2.23 2gx1A10 PRO 28 HG3 0.05 0.04 0.12 -0.04 2.03 2.19 2gx1A10 PRO 28 HD2 0.07 0.21 0.37 -0.04 3.68 4.29 2gx1A10 PRO 28 HD3 0.09 0.09 0.23 -0.04 3.65 4.02 2gx1A10 ARG 29 H 0.04 0.34 0.23 -0.55 8.46 8.52 2gx1A10 ARG 29 HA 0.06 -0.00 0.17 -0.75 4.34 3.81 2gx1A10 ARG 29 HB2 0.06 0.09 0.11 -0.04 1.90 2.13 2gx1A10 ARG 29 HB3 0.04 -0.02 0.15 -0.04 1.80 1.94 2gx1A10 ARG 29 HG2 0.05 -0.02 0.04 -0.04 1.67 1.70 2gx1A10 ARG 29 HG3 0.04 -0.05 0.03 -0.04 1.67 1.65 2gx1A10 ARG 29 HD2 0.07 -0.08 -0.02 -0.04 3.22 3.15 2gx1A10 ARG 29 HD3 0.11 0.45 0.14 -0.04 3.22 3.88