============================================================================= 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 5.940 6.363 -4.955 -99.200 -91.000 TRP 7 1.040 -1.836 5.553 -6.921 -99.200 -91.000 TRP6 7 1.020 -3.799 5.635 -8.290 -99.200 -91.000 TRP 18 1.040 -2.570 -8.070 0.177 -99.200 -91.000 TRP6 18 1.020 -2.978 -10.348 -0.446 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gx1A20 GLY 1 HA2 0.01 -0.09 0.21 -0.51 4.01 3.64 2gx1A20 GLY 1 HA3 0.02 -0.04 0.17 -0.51 4.01 3.65 2gx1A20 CYS 2 H -0.03 0.13 0.12 -0.55 8.50 8.18 2gx1A20 CYS 2 HA -0.06 0.37 0.85 -0.75 4.58 5.00 2gx1A20 CYS 2 HB2 -0.08 0.06 -0.23 -0.04 2.97 2.67 2gx1A20 CYS 2 HB3 -0.12 -0.08 0.03 -0.04 2.97 2.76 2gx1A20 LYS 3 H -0.11 0.53 0.42 -0.55 8.42 8.70 2gx1A20 LYS 3 HA -0.66 0.16 0.90 -0.75 4.32 3.96 2gx1A20 LYS 3 HB2 0.07 0.12 -0.04 -0.04 1.87 1.98 2gx1A20 LYS 3 HB3 0.43 -0.13 0.06 -0.04 1.79 2.11 2gx1A20 LYS 3 HG2 0.10 -0.03 -0.73 -0.04 1.46 0.76 2gx1A20 LYS 3 HG3 0.12 0.11 -0.16 -0.04 1.46 1.48 2gx1A20 LYS 3 HD2 0.25 0.08 -0.15 -0.04 1.69 1.83 2gx1A20 LYS 3 HD3 0.73 -0.08 -0.11 -0.04 1.68 2.18 2gx1A20 LYS 3 HE2 0.47 0.03 -0.09 -0.04 2.99 3.36 2gx1A20 LYS 3 HE3 0.20 0.00 -0.11 -0.04 2.99 3.04 2gx1A20 LEU 4 H -2.34 0.08 0.05 -0.55 8.37 5.60 2gx1A20 LEU 4 HA -0.45 0.21 0.61 -0.75 4.35 3.97 2gx1A20 LEU 4 HB2 -1.34 0.01 0.08 -0.04 1.64 0.34 2gx1A20 LEU 4 HB3 -0.27 -0.16 0.20 -0.04 1.64 1.37 2gx1A20 LEU 4 HG -0.28 0.02 0.01 -0.04 1.64 1.35 2gx1A20 LEU 4 HD13 -0.34 0.03 -0.11 -0.04 0.93 0.46 2gx1A20 LEU 4 HD23 -1.63 0.01 -0.05 -0.04 0.89 -0.82 2gx1A20 THR 5 H -0.13 0.08 0.10 -0.55 8.28 7.78 2gx1A20 THR 5 HA -0.11 0.09 0.54 -0.75 4.39 4.16 2gx1A20 THR 5 HB -0.66 -0.05 0.19 -0.04 4.32 3.76 2gx1A20 THR 5 HG23 -0.23 -0.02 -0.09 -0.04 1.22 0.84 2gx1A20 PHE 6 H -0.00 0.06 0.08 -0.55 8.34 7.93 2gx1A20 PHE 6 HA 0.13 0.10 0.27 -0.75 4.62 4.36 2gx1A20 PHE 6 HB2 0.19 -0.04 0.12 -0.04 3.15 3.38 2gx1A20 PHE 6 HB3 0.06 0.03 0.18 -0.04 3.06 3.29 2gx1A20 PHE 6 HD2 0.08 0.01 -0.02 -0.04 7.28 7.31 2gx1A20 PHE 6 HE2 0.04 -0.00 -0.02 -0.04 7.38 7.36 2gx1A20 PHE 6 HZ 0.04 0.00 -0.01 -0.04 7.32 7.31 2gx1A20 TRP 7 H 0.45 0.63 -0.91 -0.55 7.97 7.60 2gx1A20 TRP 7 HA 0.06 0.14 0.79 -0.75 4.62 4.86 2gx1A20 TRP 7 HB2 0.02 0.15 -0.12 -0.04 3.23 3.24 2gx1A20 TRP 7 HB3 0.02 0.09 -0.08 -0.04 3.23 3.22 2gx1A20 TRP 7 HD1 0.07 -0.20 -0.73 -0.04 7.22 6.33 2gx1A20 TRP 7 HE1 0.05 0.02 -0.08 -0.04 10.20 10.16 2gx1A20 TRP 7 HE3 0.01 0.09 -0.01 -0.04 7.59 7.64 2gx1A20 TRP 7 HZ2 0.02 0.01 -0.01 -0.04 7.44 7.42 2gx1A20 TRP 7 HZ3 0.01 0.06 0.02 -0.04 7.13 7.18 2gx1A20 TRP 7 HH2 0.01 0.03 0.01 -0.04 7.19 7.19 2gx1A20 LYS 8 H 0.07 0.14 0.05 -0.55 8.42 8.12 2gx1A20 LYS 8 HA 0.09 0.28 0.45 -0.75 4.32 4.38 2gx1A20 LYS 8 HB2 0.04 0.03 0.07 -0.04 1.87 1.97 2gx1A20 LYS 8 HB3 0.03 0.00 0.13 -0.04 1.79 1.92 2gx1A20 LYS 8 HG2 -0.02 0.00 0.08 -0.04 1.46 1.48 2gx1A20 LYS 8 HG3 0.05 -0.12 0.05 -0.04 1.46 1.40 2gx1A20 LYS 8 HD2 0.05 -0.02 0.02 -0.04 1.69 1.70 2gx1A20 LYS 8 HD3 0.03 0.04 0.01 -0.04 1.68 1.73 2gx1A20 LYS 8 HE2 -0.02 0.00 0.02 -0.04 2.99 2.96 2gx1A20 LYS 8 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.93 2gx1A20 CYS 9 H 0.10 0.11 0.22 -0.55 8.50 8.38 2gx1A20 CYS 9 HA 0.08 0.15 0.82 -0.75 4.58 4.88 2gx1A20 CYS 9 HB2 0.06 -0.14 0.04 -0.04 2.97 2.89 2gx1A20 CYS 9 HB3 0.10 0.13 -0.08 -0.04 2.97 3.08 2gx1A20 LYS 10 H 0.05 0.07 0.15 -0.55 8.42 8.14 2gx1A20 LYS 10 HA 0.04 0.23 0.83 -0.75 4.32 4.67 2gx1A20 LYS 10 HB2 0.04 0.03 -0.05 -0.04 1.87 1.85 2gx1A20 LYS 10 HB3 0.03 -0.02 0.03 -0.04 1.79 1.80 2gx1A20 LYS 10 HG2 0.02 -0.03 -0.03 -0.04 1.46 1.38 2gx1A20 LYS 10 HG3 0.03 0.03 0.13 -0.04 1.46 1.60 2gx1A20 LYS 10 HD2 0.03 0.01 -0.04 -0.04 1.69 1.65 2gx1A20 LYS 10 HD3 0.02 -0.02 -0.01 -0.04 1.68 1.63 2gx1A20 LYS 10 HE2 0.03 0.05 0.02 -0.04 2.99 3.05 2gx1A20 LYS 10 HE3 0.02 -0.00 -0.02 -0.04 2.99 2.95 2gx1A20 ASN 11 H 0.04 0.03 0.14 -0.55 8.53 8.20 2gx1A20 ASN 11 HA 0.03 0.26 0.85 -0.75 4.76 5.15 2gx1A20 ASN 11 HB2 0.04 -0.07 0.08 -0.04 2.88 2.89 2gx1A20 ASN 11 HB3 0.03 0.13 -0.14 -0.04 2.79 2.77 2gx1A20 ASN 11 HD21 0.05 -0.17 -0.20 -0.04 7.03 6.67 2gx1A20 ASN 11 HD22 0.04 0.21 -0.38 -0.04 7.74 7.57 2gx1A20 LYS 12 H 0.04 0.23 0.17 -0.55 8.42 8.30 2gx1A20 LYS 12 HA 0.05 0.03 0.53 -0.75 4.32 4.18 2gx1A20 LYS 12 HB2 0.03 -0.02 0.18 -0.04 1.87 2.01 2gx1A20 LYS 12 HB3 0.03 -0.03 0.17 -0.04 1.79 1.92 2gx1A20 LYS 12 HG2 0.07 -0.02 -0.19 -0.04 1.46 1.29 2gx1A20 LYS 12 HG3 0.08 0.38 0.06 -0.04 1.46 1.95 2gx1A20 LYS 12 HD2 -0.00 -0.00 -0.17 -0.04 1.69 1.47 2gx1A20 LYS 12 HD3 0.00 -0.03 -0.02 -0.04 1.68 1.58 2gx1A20 LYS 12 HE2 -0.06 -0.01 -0.05 -0.04 2.99 2.83 2gx1A20 LYS 12 HE3 -0.11 0.01 -0.06 -0.04 2.99 2.79 2gx1A20 LYS 13 H 0.07 0.03 -0.24 -0.55 8.42 7.73 2gx1A20 LYS 13 HA 0.21 0.15 0.53 -0.75 4.32 4.46 2gx1A20 LYS 13 HB2 0.10 -0.08 0.08 -0.04 1.87 1.93 2gx1A20 LYS 13 HB3 0.08 0.05 0.03 -0.04 1.79 1.91 2gx1A20 LYS 13 HG2 0.23 0.06 0.12 -0.04 1.46 1.82 2gx1A20 LYS 13 HG3 0.28 -0.03 0.03 -0.04 1.46 1.70 2gx1A20 LYS 13 HD2 0.09 -0.01 0.02 -0.04 1.69 1.75 2gx1A20 LYS 13 HD3 0.11 0.03 0.04 -0.04 1.68 1.83 2gx1A20 LYS 13 HE2 0.24 -0.00 0.01 -0.04 2.99 3.20 2gx1A20 LYS 13 HE3 0.10 -0.02 0.01 -0.04 2.99 3.04 2gx1A20 GLU 14 H 0.06 0.34 -0.69 -0.55 8.60 7.76 2gx1A20 GLU 14 HA 0.02 0.18 0.66 -0.75 4.29 4.40 2gx1A20 GLU 14 HB2 0.04 -0.20 0.12 -0.04 2.09 2.02 2gx1A20 GLU 14 HB3 0.05 0.14 0.13 -0.04 1.99 2.26 2gx1A20 GLU 14 HG2 0.07 0.00 0.03 -0.04 2.34 2.40 2gx1A20 GLU 14 HG3 0.04 0.09 0.11 -0.04 2.34 2.54 2gx1A20 CYS 15 H 0.02 0.18 -0.05 -0.55 8.50 8.10 2gx1A20 CYS 15 HA -0.11 -0.07 1.03 -0.75 4.58 4.68 2gx1A20 CYS 15 HB2 -0.11 0.11 -0.08 -0.04 2.97 2.84 2gx1A20 CYS 15 HB3 -0.04 0.03 -0.05 -0.04 2.97 2.88 2gx1A20 CYS 16 H -0.22 0.80 0.30 -0.55 8.50 8.83 2gx1A20 CYS 16 HA -0.23 0.01 0.38 -0.75 4.58 3.98 2gx1A20 CYS 16 HB2 -0.25 0.05 0.02 -0.04 2.97 2.75 2gx1A20 CYS 16 HB3 -0.21 -0.05 -0.03 -0.04 2.97 2.65 2gx1A20 GLY 17 H -0.32 0.07 0.12 -0.55 8.43 7.76 2gx1A20 GLY 17 HA2 -0.18 -0.03 0.33 -0.51 4.01 3.63 2gx1A20 GLY 17 HA3 -0.11 0.06 0.41 -0.51 4.01 3.86 2gx1A20 TRP 18 H -0.41 -0.02 0.01 -0.55 7.97 7.00 2gx1A20 TRP 18 HA -0.04 0.09 0.31 -0.75 4.62 4.22 2gx1A20 TRP 18 HB2 -0.03 -0.06 0.01 -0.04 3.23 3.11 2gx1A20 TRP 18 HB3 -0.03 -0.01 0.03 -0.04 3.23 3.19 2gx1A20 TRP 18 HD1 -0.03 0.11 0.02 -0.04 7.22 7.28 2gx1A20 TRP 18 HE1 -0.02 0.01 0.01 -0.04 10.20 10.16 2gx1A20 TRP 18 HE3 -0.02 -0.01 0.00 -0.04 7.59 7.52 2gx1A20 TRP 18 HZ2 -0.02 0.01 0.01 -0.04 7.44 7.40 2gx1A20 TRP 18 HZ3 -0.02 -0.00 0.01 -0.04 7.13 7.07 2gx1A20 TRP 18 HH2 -0.02 0.00 0.01 -0.04 7.19 7.14 2gx1A20 ASN 19 H 0.12 0.25 0.04 -0.55 8.53 8.39 2gx1A20 ASN 19 HA 0.05 0.09 0.84 -0.75 4.76 4.98 2gx1A20 ASN 19 HB2 -0.02 0.24 -0.14 -0.04 2.88 2.93 2gx1A20 ASN 19 HB3 -0.01 0.00 -0.11 -0.04 2.79 2.63 2gx1A20 ASN 19 HD21 -0.05 0.06 -0.00 -0.04 7.03 7.00 2gx1A20 ASN 19 HD22 -0.08 0.18 -0.03 -0.04 7.74 7.76 2gx1A20 ALA 20 H 0.01 0.13 -0.12 -0.55 8.40 7.87 2gx1A20 ALA 20 HA 0.03 0.09 0.62 -0.75 4.34 4.33 2gx1A20 ALA 20 HB3 0.01 -0.02 -0.21 -0.04 1.41 1.15 2gx1A20 CYS 21 H 0.03 0.12 -0.05 -0.55 8.50 8.06 2gx1A20 CYS 21 HA 0.04 0.21 -0.01 -0.75 4.58 4.07 2gx1A20 CYS 21 HB2 0.04 0.09 -0.41 -0.04 2.97 2.65 2gx1A20 CYS 21 HB3 0.04 -0.05 -0.27 -0.04 2.97 2.65 2gx1A20 ALA 22 H 0.04 0.40 0.25 -0.55 8.40 8.54 2gx1A20 ALA 22 HA 0.03 0.16 0.70 -0.75 4.34 4.47 2gx1A20 ALA 22 HB3 0.03 0.00 0.10 -0.04 1.41 1.50 2gx1A20 LEU 23 H 0.05 0.14 0.09 -0.55 8.37 8.11 2gx1A20 LEU 23 HA 0.04 0.11 0.41 -0.75 4.35 4.16 2gx1A20 LEU 23 HB2 0.09 -0.02 0.14 -0.04 1.64 1.80 2gx1A20 LEU 23 HB3 0.06 0.04 0.18 -0.04 1.64 1.88 2gx1A20 LEU 23 HG 0.04 0.03 0.04 -0.04 1.64 1.71 2gx1A20 LEU 23 HD13 0.04 0.01 -0.08 -0.04 0.93 0.86 2gx1A20 LEU 23 HD23 0.06 0.00 0.04 -0.04 0.89 0.95 2gx1A20 GLY 24 H 0.04 0.83 -0.20 -0.55 8.43 8.56 2gx1A20 GLY 24 HA2 0.04 0.07 0.26 -0.51 4.01 3.87 2gx1A20 GLY 24 HA3 0.05 0.05 0.44 -0.51 4.01 4.04 2gx1A20 ILE 25 H 0.08 0.02 -0.84 -0.55 8.25 6.95 2gx1A20 ILE 25 HA 0.11 0.01 0.47 -0.75 4.18 4.02 2gx1A20 ILE 25 HB 0.21 0.04 -0.37 -0.04 1.89 1.74 2gx1A20 ILE 25 HG12 0.11 0.14 -0.79 -0.04 1.49 0.91 2gx1A20 ILE 25 HG13 0.13 0.16 -0.50 -0.04 1.21 0.96 2gx1A20 ILE 25 HG23 0.22 0.04 -0.45 -0.04 0.93 0.69 2gx1A20 ILE 25 HD13 0.21 -0.02 -0.16 -0.04 0.88 0.88 2gx1A20 CYS 26 H 0.10 0.52 0.15 -0.55 8.50 8.73 2gx1A20 CYS 26 HA 0.02 0.11 0.22 -0.75 4.58 4.18 2gx1A20 CYS 26 HB2 0.01 0.29 0.40 -0.04 2.97 3.63 2gx1A20 CYS 26 HB3 -0.03 -0.07 -0.11 -0.04 2.97 2.72 2gx1A20 MET 27 H -0.01 0.66 0.17 -0.55 8.47 8.75 2gx1A20 MET 27 HA -0.19 0.10 0.71 -0.75 4.52 4.39 2gx1A20 MET 27 HB2 0.04 -0.07 -0.01 -0.04 2.15 2.08 2gx1A20 MET 27 HB3 0.04 -0.01 0.02 -0.04 2.03 2.04 2gx1A20 MET 27 HG2 -0.26 -0.04 -0.08 -0.04 2.63 2.20 2gx1A20 MET 27 HG3 0.00 0.11 -1.00 -0.04 2.56 1.63 2gx1A20 MET 27 HE3 0.13 -0.01 -0.25 -0.04 2.10 1.93 2gx1A20 PRO 28 HA 0.00 0.13 0.50 -0.51 4.44 4.56 2gx1A20 PRO 28 HB2 0.01 0.06 0.22 -0.04 2.28 2.54 2gx1A20 PRO 28 HB3 0.02 0.03 0.14 -0.04 2.02 2.17 2gx1A20 PRO 28 HG2 0.02 0.03 0.15 -0.04 2.03 2.19 2gx1A20 PRO 28 HG3 0.03 0.03 0.13 -0.04 2.03 2.18 2gx1A20 PRO 28 HD2 0.02 0.07 0.26 -0.04 3.68 4.00 2gx1A20 PRO 28 HD3 0.04 0.12 0.19 -0.04 3.65 3.95 2gx1A20 ARG 29 H -0.01 0.45 0.19 -0.55 8.46 8.53 2gx1A20 ARG 29 HA 0.01 -0.03 0.25 -0.75 4.34 3.81 2gx1A20 ARG 29 HB2 0.03 0.18 0.15 -0.04 1.90 2.22 2gx1A20 ARG 29 HB3 0.01 -0.03 0.20 -0.04 1.80 1.93 2gx1A20 ARG 29 HG2 0.00 -0.07 0.09 -0.04 1.67 1.65 2gx1A20 ARG 29 HG3 0.01 0.04 0.08 -0.04 1.67 1.76 2gx1A20 ARG 29 HD2 -0.02 0.10 0.16 -0.04 3.22 3.42 2gx1A20 ARG 29 HD3 -0.01 -0.04 0.09 -0.04 3.22 3.22