============================================================================= 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 6.089 7.317 -4.010 -99.200 -91.000 TRP 7 1.040 -1.602 5.402 -6.958 -99.200 -91.000 TRP6 7 1.020 -3.598 5.553 -8.272 -99.200 -91.000 TRP 18 1.040 -2.031 -8.068 -1.007 -99.200 -91.000 TRP6 18 1.020 -2.154 -10.076 -2.317 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gx1A16 GLY 1 HA2 -0.03 -0.05 0.15 -0.51 4.01 3.57 2gx1A16 GLY 1 HA3 -0.01 -0.07 0.19 -0.51 4.01 3.61 2gx1A16 CYS 2 H -0.06 0.15 0.17 -0.55 8.50 8.21 2gx1A16 CYS 2 HA -0.03 0.14 0.53 -0.75 4.58 4.47 2gx1A16 CYS 2 HB2 -0.12 -0.05 0.07 -0.04 2.97 2.83 2gx1A16 CYS 2 HB3 -0.08 0.22 -0.15 -0.04 2.97 2.92 2gx1A16 LYS 3 H -0.09 0.27 0.19 -0.55 8.42 8.23 2gx1A16 LYS 3 HA -0.56 0.20 0.90 -0.75 4.32 4.11 2gx1A16 LYS 3 HB2 0.07 0.09 -0.07 -0.04 1.87 1.93 2gx1A16 LYS 3 HB3 0.35 -0.13 0.03 -0.04 1.79 2.00 2gx1A16 LYS 3 HG2 0.27 0.07 -0.30 -0.04 1.46 1.46 2gx1A16 LYS 3 HG3 0.10 -0.01 -0.22 -0.04 1.46 1.29 2gx1A16 LYS 3 HD2 0.24 0.11 -0.42 -0.04 1.69 1.57 2gx1A16 LYS 3 HD3 0.52 -0.11 -0.18 -0.04 1.68 1.86 2gx1A16 LYS 3 HE2 0.19 -0.04 -0.10 -0.04 2.99 3.00 2gx1A16 LYS 3 HE3 0.12 -0.04 -0.09 -0.04 2.99 2.94 2gx1A16 LEU 4 H -2.04 0.09 0.04 -0.55 8.37 5.92 2gx1A16 LEU 4 HA -0.40 0.09 0.63 -0.75 4.35 3.91 2gx1A16 LEU 4 HB2 -1.54 0.02 0.12 -0.04 1.64 0.20 2gx1A16 LEU 4 HB3 -0.24 -0.15 0.22 -0.04 1.64 1.43 2gx1A16 LEU 4 HG -0.30 0.04 0.03 -0.04 1.64 1.36 2gx1A16 LEU 4 HD13 -0.76 0.02 -0.25 -0.04 0.93 -0.09 2gx1A16 LEU 4 HD23 -0.32 0.02 0.01 -0.04 0.89 0.56 2gx1A16 THR 5 H 0.03 0.06 0.11 -0.55 8.28 7.93 2gx1A16 THR 5 HA 0.11 0.19 0.69 -0.75 4.39 4.63 2gx1A16 THR 5 HB 0.20 -0.19 0.25 -0.04 4.32 4.54 2gx1A16 THR 5 HG23 0.23 0.00 0.01 -0.04 1.22 1.43 2gx1A16 PHE 6 H 0.51 0.06 0.11 -0.55 8.34 8.47 2gx1A16 PHE 6 HA 0.13 0.13 0.33 -0.75 4.62 4.45 2gx1A16 PHE 6 HB2 0.16 -0.06 0.17 -0.04 3.15 3.38 2gx1A16 PHE 6 HB3 0.07 0.02 0.20 -0.04 3.06 3.31 2gx1A16 PHE 6 HD2 0.05 0.01 -0.05 -0.04 7.28 7.25 2gx1A16 PHE 6 HE2 0.03 -0.00 -0.03 -0.04 7.38 7.33 2gx1A16 PHE 6 HZ 0.02 -0.00 -0.02 -0.04 7.32 7.28 2gx1A16 TRP 7 H 0.46 0.51 -0.86 -0.55 7.97 7.54 2gx1A16 TRP 7 HA 0.03 0.15 0.77 -0.75 4.62 4.81 2gx1A16 TRP 7 HB2 0.02 0.07 -0.15 -0.04 3.23 3.13 2gx1A16 TRP 7 HB3 0.01 0.11 -0.11 -0.04 3.23 3.20 2gx1A16 TRP 7 HD1 0.10 -0.19 -0.61 -0.04 7.22 6.48 2gx1A16 TRP 7 HE1 0.04 0.03 -0.05 -0.04 10.20 10.18 2gx1A16 TRP 7 HE3 0.01 0.08 -0.01 -0.04 7.59 7.63 2gx1A16 TRP 7 HZ2 0.01 0.02 0.00 -0.04 7.44 7.43 2gx1A16 TRP 7 HZ3 0.00 0.07 0.02 -0.04 7.13 7.18 2gx1A16 TRP 7 HH2 0.00 0.03 0.01 -0.04 7.19 7.19 2gx1A16 LYS 8 H 0.00 0.12 0.08 -0.55 8.42 8.07 2gx1A16 LYS 8 HA 0.00 0.34 0.47 -0.75 4.32 4.38 2gx1A16 LYS 8 HB2 -0.03 0.01 0.15 -0.04 1.87 1.96 2gx1A16 LYS 8 HB3 -0.00 -0.08 0.19 -0.04 1.79 1.86 2gx1A16 LYS 8 HG2 0.01 0.13 -0.20 -0.04 1.46 1.36 2gx1A16 LYS 8 HG3 -0.01 -0.02 0.02 -0.04 1.46 1.41 2gx1A16 LYS 8 HD2 0.01 -0.05 0.05 -0.04 1.69 1.66 2gx1A16 LYS 8 HD3 0.02 -0.01 -0.06 -0.04 1.68 1.59 2gx1A16 LYS 8 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.91 2gx1A16 LYS 8 HE3 -0.01 0.02 0.00 -0.04 2.99 2.96 2gx1A16 CYS 9 H 0.04 0.12 0.21 -0.55 8.50 8.33 2gx1A16 CYS 9 HA 0.07 0.15 0.78 -0.75 4.58 4.83 2gx1A16 CYS 9 HB2 0.05 -0.10 0.03 -0.04 2.97 2.91 2gx1A16 CYS 9 HB3 0.09 0.04 -0.09 -0.04 2.97 2.97 2gx1A16 LYS 10 H 0.04 0.03 0.12 -0.55 8.42 8.05 2gx1A16 LYS 10 HA 0.02 0.22 0.83 -0.75 4.32 4.63 2gx1A16 LYS 10 HB2 0.02 -0.06 0.12 -0.04 1.87 1.91 2gx1A16 LYS 10 HB3 0.02 0.01 -0.01 -0.04 1.79 1.77 2gx1A16 LYS 10 HG2 0.02 -0.01 -0.06 -0.04 1.46 1.37 2gx1A16 LYS 10 HG3 0.02 0.12 -0.18 -0.04 1.46 1.38 2gx1A16 LYS 10 HD2 0.03 0.11 -0.34 -0.04 1.69 1.44 2gx1A16 LYS 10 HD3 0.03 -0.09 -0.11 -0.04 1.68 1.47 2gx1A16 LYS 10 HE2 0.02 -0.01 -0.07 -0.04 2.99 2.89 2gx1A16 LYS 10 HE3 0.03 0.03 -0.06 -0.04 2.99 2.95 2gx1A16 ASN 11 H 0.03 0.02 0.19 -0.55 8.53 8.22 2gx1A16 ASN 11 HA 0.03 0.25 0.89 -0.75 4.76 5.17 2gx1A16 ASN 11 HB2 0.02 0.10 0.04 -0.04 2.88 3.00 2gx1A16 ASN 11 HB3 0.03 0.02 0.13 -0.04 2.79 2.92 2gx1A16 ASN 11 HD21 0.03 0.12 -0.17 -0.04 7.03 6.98 2gx1A16 ASN 11 HD22 0.05 0.04 -0.18 -0.04 7.74 7.62 2gx1A16 LYS 12 H 0.04 0.22 0.21 -0.55 8.42 8.33 2gx1A16 LYS 12 HA 0.06 0.10 0.65 -0.75 4.32 4.37 2gx1A16 LYS 12 HB2 0.06 0.11 0.01 -0.04 1.87 2.01 2gx1A16 LYS 12 HB3 0.04 -0.01 0.20 -0.04 1.79 1.98 2gx1A16 LYS 12 HG2 0.03 -0.01 0.18 -0.04 1.46 1.63 2gx1A16 LYS 12 HG3 0.06 -0.04 0.08 -0.04 1.46 1.52 2gx1A16 LYS 12 HD2 0.02 0.02 -0.02 -0.04 1.69 1.66 2gx1A16 LYS 12 HD3 0.03 0.05 -0.02 -0.04 1.68 1.70 2gx1A16 LYS 12 HE2 0.02 -0.02 0.06 -0.04 2.99 3.00 2gx1A16 LYS 12 HE3 0.01 0.01 0.02 -0.04 2.99 2.98 2gx1A16 LYS 13 H 0.07 0.04 -0.05 -0.55 8.42 7.92 2gx1A16 LYS 13 HA 0.23 0.16 0.48 -0.75 4.32 4.43 2gx1A16 LYS 13 HB2 0.08 -0.08 0.09 -0.04 1.87 1.91 2gx1A16 LYS 13 HB3 0.12 0.07 0.09 -0.04 1.79 2.03 2gx1A16 LYS 13 HG2 0.24 0.06 0.04 -0.04 1.46 1.76 2gx1A16 LYS 13 HG3 0.11 -0.05 -0.06 -0.04 1.46 1.43 2gx1A16 LYS 13 HD2 0.03 -0.03 0.01 -0.04 1.69 1.66 2gx1A16 LYS 13 HD3 0.06 0.01 0.02 -0.04 1.68 1.73 2gx1A16 LYS 13 HE2 0.05 0.01 0.01 -0.04 2.99 3.02 2gx1A16 LYS 13 HE3 0.03 0.02 0.01 -0.04 2.99 3.00 2gx1A16 GLU 14 H 0.05 0.11 -0.90 -0.55 8.60 7.32 2gx1A16 GLU 14 HA 0.02 0.13 0.50 -0.75 4.29 4.18 2gx1A16 GLU 14 HB2 0.03 -0.12 0.09 -0.04 2.09 2.04 2gx1A16 GLU 14 HB3 0.03 0.28 0.15 -0.04 1.99 2.41 2gx1A16 GLU 14 HG2 0.02 -0.03 -0.15 -0.04 2.34 2.15 2gx1A16 GLU 14 HG3 0.02 0.12 0.11 -0.04 2.34 2.55 2gx1A16 CYS 15 H 0.02 0.20 -0.18 -0.55 8.50 7.99 2gx1A16 CYS 15 HA -0.09 -0.26 0.59 -0.75 4.58 4.07 2gx1A16 CYS 15 HB2 0.01 0.02 0.08 -0.04 2.97 3.03 2gx1A16 CYS 15 HB3 -0.08 0.11 -0.03 -0.04 2.97 2.93 2gx1A16 CYS 16 H -0.22 0.67 0.22 -0.55 8.50 8.62 2gx1A16 CYS 16 HA -0.26 0.09 0.34 -0.75 4.58 4.00 2gx1A16 CYS 16 HB2 -0.26 -0.14 0.06 -0.04 2.97 2.58 2gx1A16 CYS 16 HB3 -0.24 -0.02 -0.02 -0.04 2.97 2.66 2gx1A16 GLY 17 H -0.23 0.08 -0.06 -0.55 8.43 7.69 2gx1A16 GLY 17 HA2 -0.29 0.06 0.51 -0.51 4.01 3.78 2gx1A16 GLY 17 HA3 -0.13 -0.05 0.25 -0.51 4.01 3.57 2gx1A16 TRP 18 H -0.47 0.20 0.13 -0.55 7.97 7.29 2gx1A16 TRP 18 HA -0.02 0.10 0.24 -0.75 4.62 4.18 2gx1A16 TRP 18 HB2 -0.01 -0.07 0.11 -0.04 3.23 3.21 2gx1A16 TRP 18 HB3 -0.01 -0.03 0.02 -0.04 3.23 3.17 2gx1A16 TRP 18 HD1 -0.01 0.02 0.02 -0.04 7.22 7.21 2gx1A16 TRP 18 HE1 -0.01 0.00 0.04 -0.04 10.20 10.19 2gx1A16 TRP 18 HE3 -0.01 -0.04 0.04 -0.04 7.59 7.53 2gx1A16 TRP 18 HZ2 -0.01 -0.01 0.02 -0.04 7.44 7.41 2gx1A16 TRP 18 HZ3 -0.01 -0.03 0.02 -0.04 7.13 7.06 2gx1A16 TRP 18 HH2 -0.01 -0.02 0.02 -0.04 7.19 7.13 2gx1A16 ASN 19 H 0.13 0.27 0.12 -0.55 8.53 8.50 2gx1A16 ASN 19 HA 0.10 0.05 0.80 -0.75 4.76 4.96 2gx1A16 ASN 19 HB2 0.04 0.33 -0.07 -0.04 2.88 3.13 2gx1A16 ASN 19 HB3 0.06 -0.08 -0.06 -0.04 2.79 2.67 2gx1A16 ASN 19 HD21 0.08 -0.15 -0.32 -0.04 7.03 6.60 2gx1A16 ASN 19 HD22 0.10 0.07 -0.12 -0.04 7.74 7.75 2gx1A16 ALA 20 H 0.07 0.10 -0.17 -0.55 8.40 7.85 2gx1A16 ALA 20 HA 0.06 -0.00 0.50 -0.75 4.34 4.14 2gx1A16 ALA 20 HB3 0.04 -0.00 -0.33 -0.04 1.41 1.08 2gx1A16 CYS 21 H 0.04 0.05 0.04 -0.55 8.50 8.09 2gx1A16 CYS 21 HA 0.03 0.25 0.13 -0.75 4.58 4.24 2gx1A16 CYS 21 HB2 0.04 0.10 -0.50 -0.04 2.97 2.57 2gx1A16 CYS 21 HB3 0.03 0.05 -0.28 -0.04 2.97 2.73 2gx1A16 ALA 22 H 0.01 0.47 0.27 -0.55 8.40 8.61 2gx1A16 ALA 22 HA 0.01 0.22 0.88 -0.75 4.34 4.69 2gx1A16 ALA 22 HB3 0.02 -0.00 0.05 -0.04 1.41 1.44 2gx1A16 LEU 23 H -0.01 0.14 0.11 -0.55 8.37 8.07 2gx1A16 LEU 23 HA -0.02 0.13 0.44 -0.75 4.35 4.14 2gx1A16 LEU 23 HB2 -0.05 -0.02 0.14 -0.04 1.64 1.67 2gx1A16 LEU 23 HB3 -0.06 0.04 0.19 -0.04 1.64 1.77 2gx1A16 LEU 23 HG -0.01 0.03 0.04 -0.04 1.64 1.67 2gx1A16 LEU 23 HD13 0.00 0.01 -0.08 -0.04 0.93 0.82 2gx1A16 LEU 23 HD23 0.03 0.00 0.03 -0.04 0.89 0.91 2gx1A16 GLY 24 H -0.03 0.76 -0.27 -0.55 8.43 8.34 2gx1A16 GLY 24 HA2 -0.03 0.07 0.25 -0.51 4.01 3.79 2gx1A16 GLY 24 HA3 -0.06 0.05 0.41 -0.51 4.01 3.90 2gx1A16 ILE 25 H -0.06 -0.03 -0.89 -0.55 8.25 6.72 2gx1A16 ILE 25 HA -0.01 0.07 0.50 -0.75 4.18 4.00 2gx1A16 ILE 25 HB -0.20 0.09 -0.29 -0.04 1.89 1.45 2gx1A16 ILE 25 HG12 -0.21 0.05 -0.79 -0.04 1.49 0.49 2gx1A16 ILE 25 HG13 -0.27 -0.02 -0.36 -0.04 1.21 0.52 2gx1A16 ILE 25 HG23 -0.08 0.05 -0.53 -0.04 0.93 0.32 2gx1A16 ILE 25 HD13 -0.97 -0.01 -0.14 -0.04 0.88 -0.28 2gx1A16 CYS 26 H 0.09 0.47 0.18 -0.55 8.50 8.70 2gx1A16 CYS 26 HA 0.06 0.10 0.07 -0.75 4.58 4.05 2gx1A16 CYS 26 HB2 0.10 0.16 0.34 -0.04 2.97 3.53 2gx1A16 CYS 26 HB3 0.08 -0.11 0.10 -0.04 2.97 3.00 2gx1A16 MET 27 H 0.06 0.88 0.21 -0.55 8.47 9.07 2gx1A16 MET 27 HA 0.17 0.12 0.77 -0.75 4.52 4.82 2gx1A16 MET 27 HB2 0.06 -0.08 0.04 -0.04 2.15 2.13 2gx1A16 MET 27 HB3 0.13 -0.03 0.02 -0.04 2.03 2.12 2gx1A16 MET 27 HG2 0.44 -0.00 -0.12 -0.04 2.63 2.90 2gx1A16 MET 27 HG3 0.02 -0.02 -0.96 -0.04 2.56 1.57 2gx1A16 MET 27 HE3 0.28 -0.00 -0.03 -0.04 2.10 2.30 2gx1A16 PRO 28 HA 0.05 0.09 0.45 -0.51 4.44 4.52 2gx1A16 PRO 28 HB2 0.03 0.06 0.20 -0.04 2.28 2.53 2gx1A16 PRO 28 HB3 0.04 0.03 0.13 -0.04 2.02 2.18 2gx1A16 PRO 28 HG2 0.03 0.07 0.10 -0.04 2.03 2.19 2gx1A16 PRO 28 HG3 0.03 0.03 0.11 -0.04 2.03 2.16 2gx1A16 PRO 28 HD2 0.04 0.12 0.25 -0.04 3.68 4.06 2gx1A16 PRO 28 HD3 0.06 0.10 0.18 -0.04 3.65 3.95 2gx1A16 ARG 29 H 0.06 0.49 0.24 -0.55 8.46 8.69 2gx1A16 ARG 29 HA 0.05 -0.12 0.16 -0.75 4.34 3.68 2gx1A16 ARG 29 HB2 0.05 -0.00 0.11 -0.04 1.90 2.01 2gx1A16 ARG 29 HB3 0.06 0.07 0.06 -0.04 1.80 1.95 2gx1A16 ARG 29 HG2 0.09 0.37 0.24 -0.04 1.67 2.33 2gx1A16 ARG 29 HG3 0.07 -0.13 0.11 -0.04 1.67 1.68 2gx1A16 ARG 29 HD2 0.07 0.06 0.11 -0.04 3.22 3.41 2gx1A16 ARG 29 HD3 0.05 -0.07 0.10 -0.04 3.22 3.27