============================================================================= 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 6.219 6.632 -4.489 -99.200 -91.000 TRP 7 1.040 -1.579 5.751 -7.002 -99.200 -91.000 TRP6 7 1.020 -3.522 5.632 -8.391 -99.200 -91.000 TRP 18 1.040 -3.005 -7.828 -0.388 -99.200 -91.000 TRP6 18 1.020 -3.236 -9.963 -1.448 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gx1A19 GLY 1 HA2 0.02 -0.07 0.18 -0.51 4.01 3.62 2gx1A19 GLY 1 HA3 0.02 -0.05 0.14 -0.51 4.01 3.61 2gx1A19 CYS 2 H 0.01 0.07 -0.00 -0.55 8.50 8.03 2gx1A19 CYS 2 HA -0.06 0.35 0.52 -0.75 4.58 4.64 2gx1A19 CYS 2 HB2 -0.07 0.20 -0.49 -0.04 2.97 2.57 2gx1A19 CYS 2 HB3 -0.11 -0.10 0.02 -0.04 2.97 2.74 2gx1A19 LYS 3 H -0.06 0.35 0.32 -0.55 8.42 8.48 2gx1A19 LYS 3 HA -0.25 0.15 0.87 -0.75 4.32 4.33 2gx1A19 LYS 3 HB2 0.09 0.11 0.00 -0.04 1.87 2.04 2gx1A19 LYS 3 HB3 0.50 -0.09 0.05 -0.04 1.79 2.20 2gx1A19 LYS 3 HG2 0.30 0.01 -0.10 -0.04 1.46 1.63 2gx1A19 LYS 3 HG3 0.11 -0.15 -0.22 -0.04 1.46 1.16 2gx1A19 LYS 3 HD2 0.08 0.02 -0.07 -0.04 1.69 1.68 2gx1A19 LYS 3 HD3 0.15 0.09 -0.19 -0.04 1.68 1.68 2gx1A19 LYS 3 HE2 0.09 0.01 0.12 -0.04 2.99 3.17 2gx1A19 LYS 3 HE3 0.14 0.01 -0.05 -0.04 2.99 3.06 2gx1A19 LEU 4 H -1.92 0.06 0.08 -0.55 8.37 6.05 2gx1A19 LEU 4 HA -0.53 0.19 0.53 -0.75 4.35 3.79 2gx1A19 LEU 4 HB2 -2.86 -0.00 0.07 -0.04 1.64 -1.19 2gx1A19 LEU 4 HB3 -0.50 -0.18 0.17 -0.04 1.64 1.09 2gx1A19 LEU 4 HG -0.51 0.02 0.02 -0.04 1.64 1.12 2gx1A19 LEU 4 HD13 -0.33 0.01 -0.02 -0.04 0.93 0.55 2gx1A19 LEU 4 HD23 -1.39 0.01 -0.13 -0.04 0.89 -0.66 2gx1A19 THR 5 H -0.21 0.08 0.12 -0.55 8.28 7.71 2gx1A19 THR 5 HA -0.13 0.12 0.47 -0.75 4.39 4.10 2gx1A19 THR 5 HB -0.39 -0.10 0.22 -0.04 4.32 4.01 2gx1A19 THR 5 HG23 -0.23 0.03 0.07 -0.04 1.22 1.06 2gx1A19 PHE 6 H 0.14 0.06 0.06 -0.55 8.34 8.04 2gx1A19 PHE 6 HA 0.14 0.09 0.29 -0.75 4.62 4.39 2gx1A19 PHE 6 HB2 0.22 -0.04 0.12 -0.04 3.15 3.40 2gx1A19 PHE 6 HB3 0.10 0.02 0.19 -0.04 3.06 3.33 2gx1A19 PHE 6 HD2 0.08 0.01 -0.01 -0.04 7.28 7.31 2gx1A19 PHE 6 HE2 0.04 -0.00 -0.03 -0.04 7.38 7.35 2gx1A19 PHE 6 HZ 0.03 -0.00 -0.02 -0.04 7.32 7.29 2gx1A19 TRP 7 H 0.43 0.59 -0.92 -0.55 7.97 7.53 2gx1A19 TRP 7 HA 0.06 0.12 0.78 -0.75 4.62 4.83 2gx1A19 TRP 7 HB2 0.02 0.19 -0.07 -0.04 3.23 3.33 2gx1A19 TRP 7 HB3 0.02 0.06 -0.06 -0.04 3.23 3.21 2gx1A19 TRP 7 HD1 0.09 -0.22 -0.82 -0.04 7.22 6.23 2gx1A19 TRP 7 HE1 0.06 0.02 -0.09 -0.04 10.20 10.15 2gx1A19 TRP 7 HE3 0.01 0.07 0.04 -0.04 7.59 7.66 2gx1A19 TRP 7 HZ2 0.01 0.02 -0.00 -0.04 7.44 7.43 2gx1A19 TRP 7 HZ3 0.00 0.06 0.03 -0.04 7.13 7.19 2gx1A19 TRP 7 HH2 0.00 0.03 0.01 -0.04 7.19 7.19 2gx1A19 LYS 8 H 0.07 0.12 0.09 -0.55 8.42 8.14 2gx1A19 LYS 8 HA 0.09 0.28 0.44 -0.75 4.32 4.38 2gx1A19 LYS 8 HB2 0.03 -0.08 0.19 -0.04 1.87 1.97 2gx1A19 LYS 8 HB3 0.04 0.02 0.07 -0.04 1.79 1.88 2gx1A19 LYS 8 HG2 0.03 -0.02 0.10 -0.04 1.46 1.52 2gx1A19 LYS 8 HG3 -0.00 -0.04 0.07 -0.04 1.46 1.44 2gx1A19 LYS 8 HD2 0.03 -0.04 0.04 -0.04 1.69 1.68 2gx1A19 LYS 8 HD3 0.05 0.33 0.11 -0.04 1.68 2.12 2gx1A19 LYS 8 HE2 0.02 0.01 0.01 -0.04 2.99 3.00 2gx1A19 LYS 8 HE3 0.01 -0.03 0.01 -0.04 2.99 2.94 2gx1A19 CYS 9 H 0.10 0.13 0.25 -0.55 8.50 8.43 2gx1A19 CYS 9 HA 0.09 0.12 0.82 -0.75 4.58 4.85 2gx1A19 CYS 9 HB2 0.08 -0.01 -0.05 -0.04 2.97 2.96 2gx1A19 CYS 9 HB3 0.09 0.09 0.02 -0.04 2.97 3.13 2gx1A19 LYS 10 H 0.05 0.07 0.12 -0.55 8.42 8.11 2gx1A19 LYS 10 HA 0.04 0.23 0.79 -0.75 4.32 4.62 2gx1A19 LYS 10 HB2 0.03 0.01 0.03 -0.04 1.87 1.90 2gx1A19 LYS 10 HB3 0.04 0.04 -0.05 -0.04 1.79 1.78 2gx1A19 LYS 10 HG2 0.04 0.04 0.05 -0.04 1.46 1.54 2gx1A19 LYS 10 HG3 0.04 -0.10 0.06 -0.04 1.46 1.41 2gx1A19 LYS 10 HD2 0.03 -0.02 -0.08 -0.04 1.69 1.57 2gx1A19 LYS 10 HD3 0.03 0.01 -0.05 -0.04 1.68 1.63 2gx1A19 LYS 10 HE2 0.03 0.02 -0.01 -0.04 2.99 2.98 2gx1A19 LYS 10 HE3 0.03 0.01 -0.02 -0.04 2.99 2.97 2gx1A19 ASN 11 H 0.04 0.03 0.10 -0.55 8.53 8.16 2gx1A19 ASN 11 HA 0.03 0.26 0.93 -0.75 4.76 5.23 2gx1A19 ASN 11 HB2 0.03 0.07 -0.09 -0.04 2.88 2.86 2gx1A19 ASN 11 HB3 0.04 -0.07 0.06 -0.04 2.79 2.78 2gx1A19 ASN 11 HD21 0.03 0.05 -0.02 -0.04 7.03 7.04 2gx1A19 ASN 11 HD22 0.02 0.03 0.01 -0.04 7.74 7.77 2gx1A19 LYS 12 H 0.04 0.24 0.16 -0.55 8.42 8.30 2gx1A19 LYS 12 HA 0.05 0.17 0.48 -0.75 4.32 4.26 2gx1A19 LYS 12 HB2 0.04 0.12 0.08 -0.04 1.87 2.07 2gx1A19 LYS 12 HB3 0.03 -0.03 0.19 -0.04 1.79 1.94 2gx1A19 LYS 12 HG2 0.02 -0.04 0.13 -0.04 1.46 1.53 2gx1A19 LYS 12 HG3 0.04 0.05 -0.15 -0.04 1.46 1.35 2gx1A19 LYS 12 HD2 -0.01 0.02 -0.06 -0.04 1.69 1.60 2gx1A19 LYS 12 HD3 0.01 0.02 -0.01 -0.04 1.68 1.65 2gx1A19 LYS 12 HE2 0.01 -0.01 0.04 -0.04 2.99 2.99 2gx1A19 LYS 12 HE3 -0.01 0.00 0.00 -0.04 2.99 2.95 2gx1A19 LYS 13 H 0.06 -0.02 -0.31 -0.55 8.42 7.60 2gx1A19 LYS 13 HA 0.27 0.18 0.60 -0.75 4.32 4.62 2gx1A19 LYS 13 HB2 0.06 -0.08 0.05 -0.04 1.87 1.86 2gx1A19 LYS 13 HB3 0.11 0.05 0.01 -0.04 1.79 1.92 2gx1A19 LYS 13 HG2 0.11 0.05 0.05 -0.04 1.46 1.63 2gx1A19 LYS 13 HG3 0.02 -0.02 -0.07 -0.04 1.46 1.35 2gx1A19 LYS 13 HD2 -0.00 -0.02 -0.01 -0.04 1.69 1.63 2gx1A19 LYS 13 HD3 0.05 0.01 0.00 -0.04 1.68 1.70 2gx1A19 LYS 13 HE2 -0.02 0.00 0.01 -0.04 2.99 2.94 2gx1A19 LYS 13 HE3 -0.14 0.01 0.01 -0.04 2.99 2.83 2gx1A19 GLU 14 H 0.07 0.24 -0.41 -0.55 8.60 7.96 2gx1A19 GLU 14 HA 0.04 0.26 0.71 -0.75 4.29 4.54 2gx1A19 GLU 14 HB2 0.03 0.04 0.09 -0.04 2.09 2.21 2gx1A19 GLU 14 HB3 0.04 -0.06 -0.01 -0.04 1.99 1.93 2gx1A19 GLU 14 HG2 0.04 -0.23 0.17 -0.04 2.34 2.28 2gx1A19 GLU 14 HG3 0.04 0.27 -0.06 -0.04 2.34 2.55 2gx1A19 CYS 15 H 0.04 0.16 -0.38 -0.55 8.50 7.77 2gx1A19 CYS 15 HA -0.06 -0.11 0.83 -0.75 4.58 4.48 2gx1A19 CYS 15 HB2 0.01 0.06 0.04 -0.04 2.97 3.05 2gx1A19 CYS 15 HB3 -0.06 0.08 -0.15 -0.04 2.97 2.80 2gx1A19 CYS 16 H -0.21 0.76 0.23 -0.55 8.50 8.74 2gx1A19 CYS 16 HA -0.28 0.00 0.36 -0.75 4.58 3.91 2gx1A19 CYS 16 HB2 -0.30 0.13 -0.09 -0.04 2.97 2.66 2gx1A19 CYS 16 HB3 -0.25 -0.05 -0.09 -0.04 2.97 2.53 2gx1A19 GLY 17 H -0.41 0.09 0.13 -0.55 8.43 7.69 2gx1A19 GLY 17 HA2 -0.26 -0.02 0.32 -0.51 4.01 3.55 2gx1A19 GLY 17 HA3 -0.15 0.04 0.38 -0.51 4.01 3.76 2gx1A19 TRP 18 H -0.62 0.01 -0.02 -0.55 7.97 6.79 2gx1A19 TRP 18 HA -0.04 0.14 0.27 -0.75 4.62 4.25 2gx1A19 TRP 18 HB2 -0.03 -0.07 -0.02 -0.04 3.23 3.06 2gx1A19 TRP 18 HB3 -0.03 -0.00 0.09 -0.04 3.23 3.26 2gx1A19 TRP 18 HD1 -0.03 0.09 0.09 -0.04 7.22 7.34 2gx1A19 TRP 18 HE1 -0.02 0.04 0.06 -0.04 10.20 10.24 2gx1A19 TRP 18 HE3 -0.03 -0.01 -0.01 -0.04 7.59 7.51 2gx1A19 TRP 18 HZ2 -0.02 0.01 0.02 -0.04 7.44 7.42 2gx1A19 TRP 18 HZ3 -0.02 -0.01 0.01 -0.04 7.13 7.06 2gx1A19 TRP 18 HH2 -0.02 -0.01 0.01 -0.04 7.19 7.14 2gx1A19 ASN 19 H 0.04 0.13 -0.23 -0.55 8.53 7.93 2gx1A19 ASN 19 HA 0.03 0.04 0.73 -0.75 4.76 4.81 2gx1A19 ASN 19 HB2 -0.05 0.22 -0.09 -0.04 2.88 2.92 2gx1A19 ASN 19 HB3 -0.04 -0.09 -0.19 -0.04 2.79 2.43 2gx1A19 ASN 19 HD21 -0.06 -0.10 -0.37 -0.04 7.03 6.47 2gx1A19 ASN 19 HD22 -0.10 0.13 -0.00 -0.04 7.74 7.73 2gx1A19 ALA 20 H 0.01 0.07 -0.07 -0.55 8.40 7.85 2gx1A19 ALA 20 HA 0.03 0.04 0.40 -0.75 4.34 4.06 2gx1A19 ALA 20 HB3 0.01 -0.02 -0.37 -0.04 1.41 0.98 2gx1A19 CYS 21 H 0.03 0.08 0.08 -0.55 8.50 8.14 2gx1A19 CYS 21 HA 0.03 0.28 0.42 -0.75 4.58 4.55 2gx1A19 CYS 21 HB2 0.04 -0.04 -0.39 -0.04 2.97 2.54 2gx1A19 CYS 21 HB3 0.03 0.00 -0.14 -0.04 2.97 2.83 2gx1A19 ALA 22 H 0.03 0.46 0.25 -0.55 8.40 8.59 2gx1A19 ALA 22 HA 0.02 0.22 0.89 -0.75 4.34 4.73 2gx1A19 ALA 22 HB3 0.02 0.01 0.03 -0.04 1.41 1.43 2gx1A19 LEU 23 H 0.05 0.14 0.09 -0.55 8.37 8.11 2gx1A19 LEU 23 HA 0.05 0.14 0.47 -0.75 4.35 4.26 2gx1A19 LEU 23 HB2 0.11 0.01 0.15 -0.04 1.64 1.87 2gx1A19 LEU 23 HB3 0.07 0.04 0.13 -0.04 1.64 1.84 2gx1A19 LEU 23 HG 0.07 -0.05 0.10 -0.04 1.64 1.72 2gx1A19 LEU 23 HD13 0.10 0.01 0.01 -0.04 0.93 1.01 2gx1A19 LEU 23 HD23 0.04 0.02 -0.07 -0.04 0.89 0.84 2gx1A19 GLY 24 H 0.05 0.68 -0.38 -0.55 8.43 8.23 2gx1A19 GLY 24 HA2 0.05 0.06 0.25 -0.51 4.01 3.85 2gx1A19 GLY 24 HA3 0.05 0.06 0.42 -0.51 4.01 4.03 2gx1A19 ILE 25 H 0.08 -0.04 -0.77 -0.55 8.25 6.97 2gx1A19 ILE 25 HA 0.11 0.03 0.50 -0.75 4.18 4.07 2gx1A19 ILE 25 HB 0.19 0.04 -0.26 -0.04 1.89 1.82 2gx1A19 ILE 25 HG12 0.13 0.10 -0.87 -0.04 1.49 0.81 2gx1A19 ILE 25 HG13 0.16 0.07 -0.43 -0.04 1.21 0.97 2gx1A19 ILE 25 HG23 0.23 0.06 -0.52 -0.04 0.93 0.67 2gx1A19 ILE 25 HD13 0.31 -0.02 -0.14 -0.04 0.88 0.99 2gx1A19 CYS 26 H 0.08 0.53 0.22 -0.55 8.50 8.78 2gx1A19 CYS 26 HA 0.00 0.16 0.43 -0.75 4.58 4.42 2gx1A19 CYS 26 HB2 -0.01 0.33 0.43 -0.04 2.97 3.68 2gx1A19 CYS 26 HB3 -0.04 -0.08 -0.14 -0.04 2.97 2.66 2gx1A19 MET 27 H -0.04 0.74 0.19 -0.55 8.47 8.81 2gx1A19 MET 27 HA -0.23 0.10 0.73 -0.75 4.52 4.37 2gx1A19 MET 27 HB2 -0.05 -0.09 -0.20 -0.04 2.15 1.78 2gx1A19 MET 27 HB3 -0.07 -0.00 0.01 -0.04 2.03 1.93 2gx1A19 MET 27 HG2 -0.72 0.26 -0.09 -0.04 2.63 2.04 2gx1A19 MET 27 HG3 -0.23 -0.03 -0.22 -0.04 2.56 2.04 2gx1A19 MET 27 HE3 -0.62 -0.02 0.05 -0.04 2.10 1.46 2gx1A19 PRO 28 HA -0.01 0.08 0.42 -0.51 4.44 4.42 2gx1A19 PRO 28 HB2 0.00 0.07 0.22 -0.04 2.28 2.54 2gx1A19 PRO 28 HB3 0.01 0.03 0.13 -0.04 2.02 2.14 2gx1A19 PRO 28 HG2 0.01 0.07 0.04 -0.04 2.03 2.11 2gx1A19 PRO 28 HG3 0.02 0.02 0.09 -0.04 2.03 2.11 2gx1A19 PRO 28 HD2 -0.01 0.07 0.21 -0.04 3.68 3.91 2gx1A19 PRO 28 HD3 -0.00 0.11 0.15 -0.04 3.65 3.87 2gx1A19 ARG 29 H -0.02 0.64 0.22 -0.55 8.46 8.75 2gx1A19 ARG 29 HA 0.01 -0.01 0.27 -0.75 4.34 3.85 2gx1A19 ARG 29 HB2 -0.00 -0.04 0.20 -0.04 1.90 2.01 2gx1A19 ARG 29 HB3 -0.00 0.02 0.15 -0.04 1.80 1.93 2gx1A19 ARG 29 HG2 0.03 -0.04 0.10 -0.04 1.67 1.72 2gx1A19 ARG 29 HG3 0.06 0.37 0.20 -0.04 1.67 2.26 2gx1A19 ARG 29 HD2 0.03 0.01 0.04 -0.04 3.22 3.25 2gx1A19 ARG 29 HD3 0.01 -0.06 0.05 -0.04 3.22 3.18