============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. HIS 14 0.900 -2.658 -0.972 5.682 -99.200 -91.000 TYR 19 0.840 -5.376 0.681 1.748 -99.200 -91.000 HIS 22 0.900 -1.856 -5.591 1.311 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jx1A2 ASP 9 HA 0.01 -0.08 0.21 -0.75 4.63 4.01 2jx1A2 ASP 9 HB2 0.01 -0.05 0.09 -0.04 2.71 2.72 2jx1A2 ASP 9 HB3 0.01 0.17 -0.04 -0.04 2.70 2.79 2jx1A2 LEU 10 H 0.00 0.09 0.13 -0.55 8.37 8.04 2jx1A2 LEU 10 HA -0.00 0.15 0.62 -0.75 4.35 4.36 2jx1A2 LEU 10 HB2 -0.00 0.01 0.05 -0.04 1.64 1.65 2jx1A2 LEU 10 HB3 -0.00 0.00 0.11 -0.04 1.64 1.71 2jx1A2 LEU 10 HG 0.00 -0.04 0.03 -0.04 1.64 1.59 2jx1A2 LEU 10 HD13 -0.00 -0.00 0.01 -0.04 0.93 0.89 2jx1A2 LEU 10 HD23 0.00 0.02 -0.06 -0.04 0.89 0.80 2jx1A2 LYS 11 H -0.00 0.10 -0.04 -0.55 8.42 7.92 2jx1A2 LYS 11 HA -0.03 0.15 0.60 -0.75 4.32 4.28 2jx1A2 LYS 11 HB2 -0.01 -0.10 -0.32 -0.04 1.87 1.39 2jx1A2 LYS 11 HB3 -0.01 0.06 -0.14 -0.04 1.79 1.67 2jx1A2 LYS 11 HG2 -0.03 0.10 0.21 -0.04 1.46 1.70 2jx1A2 LYS 11 HG3 -0.02 -0.08 0.03 -0.04 1.46 1.35 2jx1A2 LYS 11 HD2 -0.03 -0.18 0.00 -0.04 1.69 1.44 2jx1A2 LYS 11 HD3 -0.03 0.12 0.07 -0.04 1.68 1.79 2jx1A2 LYS 11 HE2 -0.01 -0.12 -0.01 -0.04 2.99 2.81 2jx1A2 LYS 11 HE3 -0.01 -0.09 -0.12 -0.04 2.99 2.73 2jx1A2 CYS 12 H -0.04 0.19 -0.01 -0.55 8.50 8.10 2jx1A2 CYS 12 HA 0.02 0.19 0.03 -0.75 4.58 4.06 2jx1A2 CYS 12 HB2 0.02 0.06 -0.17 -0.04 2.97 2.84 2jx1A2 CYS 12 HB3 0.08 -0.03 -0.20 -0.04 2.97 2.78 2jx1A2 PRO 13 HA 0.01 0.13 0.30 -0.51 4.44 4.37 2jx1A2 PRO 13 HB2 0.01 0.00 -0.03 -0.04 2.28 2.22 2jx1A2 PRO 13 HB3 0.01 0.06 0.10 -0.04 2.02 2.14 2jx1A2 PRO 13 HG2 0.02 -0.04 -0.03 -0.04 2.03 1.94 2jx1A2 PRO 13 HG3 0.01 0.03 0.07 -0.04 2.03 2.10 2jx1A2 PRO 13 HD2 0.04 -0.08 -0.00 -0.04 3.68 3.59 2jx1A2 PRO 13 HD3 0.02 0.31 0.17 -0.04 3.65 4.11 2jx1A2 THR 14 H 0.02 -0.02 -0.57 -0.55 8.28 7.16 2jx1A2 THR 14 HA 0.01 0.11 0.48 -0.75 4.39 4.24 2jx1A2 THR 14 HB 0.02 -0.07 -0.02 -0.04 4.32 4.21 2jx1A2 THR 14 HG23 0.01 -0.01 -0.01 -0.04 1.22 1.17 2jx1A2 PRO 15 HA 0.00 0.15 0.33 -0.51 4.44 4.41 2jx1A2 PRO 15 HB2 0.00 -0.02 -0.00 -0.04 2.28 2.22 2jx1A2 PRO 15 HB3 0.00 0.03 0.09 -0.04 2.02 2.11 2jx1A2 PRO 15 HG2 0.00 -0.01 0.10 -0.04 2.03 2.08 2jx1A2 PRO 15 HG3 0.00 0.11 0.12 -0.04 2.03 2.22 2jx1A2 PRO 15 HD2 0.01 -0.02 0.23 -0.04 3.68 3.85 2jx1A2 PRO 15 HD3 0.01 0.37 0.42 -0.04 3.65 4.40 2jx1A2 GLY 16 H 0.01 0.02 -0.23 -0.55 8.43 7.68 2jx1A2 GLY 16 HA2 0.00 0.12 0.55 -0.51 4.01 4.18 2jx1A2 GLY 16 HA3 0.01 -0.02 0.26 -0.51 4.01 3.74 2jx1A2 CYS 17 H 0.01 0.11 -0.46 -0.55 8.50 7.61 2jx1A2 CYS 17 HA 0.02 0.01 0.68 -0.75 4.58 4.54 2jx1A2 CYS 17 HB2 0.05 -0.00 -0.15 -0.04 2.97 2.83 2jx1A2 CYS 17 HB3 0.03 0.10 -0.08 -0.04 2.97 2.98 2jx1A2 ASP 18 H -0.01 0.05 0.18 -0.55 8.40 8.08 2jx1A2 ASP 18 HA -0.02 0.24 0.64 -0.75 4.63 4.73 2jx1A2 ASP 18 HB2 -0.02 0.03 0.08 -0.04 2.71 2.76 2jx1A2 ASP 18 HB3 -0.01 0.07 0.09 -0.04 2.70 2.82 2jx1A2 GLY 19 H -0.10 -0.01 0.09 -0.55 8.43 7.86 2jx1A2 GLY 19 HA2 -0.53 0.00 0.31 -0.51 4.01 3.28 2jx1A2 GLY 19 HA3 -0.19 0.30 1.00 -0.51 4.01 4.61 2jx1A2 SER 20 H -0.07 -0.01 0.08 -0.55 8.46 7.91 2jx1A2 SER 20 HA -0.02 0.20 1.15 -0.75 4.49 5.07 2jx1A2 SER 20 HB2 0.01 -0.02 0.10 -0.04 3.95 3.99 2jx1A2 SER 20 HB3 0.00 0.07 0.11 -0.04 3.93 4.07 2jx1A2 GLY 21 H 0.11 0.58 0.21 -0.55 8.43 8.78 2jx1A2 GLY 21 HA2 0.12 0.07 0.33 -0.51 4.01 4.02 2jx1A2 GLY 21 HA3 0.12 0.15 0.92 -0.51 4.01 4.69 2jx1A2 HIS 22 H 0.14 0.31 0.17 -0.55 8.41 8.48 2jx1A2 HIS 22 HA -0.02 0.35 0.49 -0.75 4.63 4.70 2jx1A2 HIS 22 HB2 0.14 0.20 -0.42 -0.04 3.26 3.14 2jx1A2 HIS 22 HB3 0.08 -0.08 -0.09 -0.04 3.20 3.07 2jx1A2 HIS 22 HD2 -0.34 0.38 0.21 -0.04 6.97 7.17 2jx1A2 HIS 22 HE1 0.06 0.07 0.01 -0.04 7.75 7.85 2jx1A2 ILE 23 H -0.67 0.18 0.13 -0.55 8.25 7.34 2jx1A2 ILE 23 HA -0.10 0.17 0.48 -0.75 4.18 3.98 2jx1A2 ILE 23 HB -0.31 -0.16 0.16 -0.04 1.89 1.54 2jx1A2 ILE 23 HG12 -0.28 -0.01 -0.21 -0.04 1.49 0.95 2jx1A2 ILE 23 HG13 -0.17 0.00 -0.10 -0.04 1.21 0.90 2jx1A2 ILE 23 HG23 -0.09 0.03 -0.09 -0.04 0.93 0.74 2jx1A2 ILE 23 HD13 -0.08 0.07 -0.31 -0.04 0.88 0.52 2jx1A2 THR 24 H -0.38 0.03 0.08 -0.55 8.28 7.46 2jx1A2 THR 24 HA -0.01 0.15 0.40 -0.75 4.39 4.17 2jx1A2 THR 24 HB 0.13 -0.00 -0.06 -0.04 4.32 4.34 2jx1A2 THR 24 HG23 0.01 0.03 0.03 -0.04 1.22 1.25 2jx1A2 GLY 25 H 0.35 -0.11 -0.34 -0.55 8.43 7.78 2jx1A2 GLY 25 HA2 0.18 0.12 0.16 -0.51 4.01 3.97 2jx1A2 GLY 25 HA3 0.11 0.25 0.71 -0.51 4.01 4.57 2jx1A2 ASN 26 H 0.49 -0.10 -0.07 -0.55 8.53 8.30 2jx1A2 ASN 26 HA 0.04 0.17 0.44 -0.75 4.76 4.66 2jx1A2 ASN 26 HB2 0.15 -0.00 0.01 -0.04 2.88 3.00 2jx1A2 ASN 26 HB3 0.21 -0.06 0.01 -0.04 2.79 2.92 2jx1A2 ASN 26 HD21 -0.02 -0.02 -0.22 -0.04 7.03 6.73 2jx1A2 ASN 26 HD22 -0.11 0.01 -0.03 -0.04 7.74 7.56 2jx1A2 TYR 27 H -0.05 -0.10 -0.22 -0.55 8.29 7.36 2jx1A2 TYR 27 HA -0.14 0.22 0.83 -0.75 4.56 4.72 2jx1A2 TYR 27 HB2 -0.89 -0.07 -0.04 -0.04 3.06 2.01 2jx1A2 TYR 27 HB3 -0.13 0.06 -0.12 -0.04 2.98 2.75 2jx1A2 TYR 27 HD2 -0.33 0.00 -0.11 -0.04 7.15 6.68 2jx1A2 TYR 27 HE2 -0.06 -0.01 -0.02 -0.04 6.85 6.72 2jx1A2 ALA 28 H 0.05 0.10 0.16 -0.55 8.40 8.17 2jx1A2 ALA 28 HA 0.08 0.20 0.86 -0.75 4.34 4.72 2jx1A2 ALA 28 HB3 0.02 0.02 0.06 -0.04 1.41 1.46 2jx1A2 SER 29 H 0.13 0.05 0.22 -0.55 8.46 8.32 2jx1A2 SER 29 HA 0.07 0.12 0.88 -0.75 4.49 4.81 2jx1A2 SER 29 HB2 0.04 -0.08 0.06 -0.04 3.95 3.93 2jx1A2 SER 29 HB3 -0.00 0.17 0.11 -0.04 3.93 4.17 2jx1A2 HIS 30 H -0.20 0.73 0.33 -0.55 8.41 8.72 2jx1A2 HIS 30 HA 0.05 0.14 0.82 -0.75 4.63 4.89 2jx1A2 HIS 30 HB2 -0.09 -0.17 0.10 -0.04 3.26 3.06 2jx1A2 HIS 30 HB3 -0.10 0.04 -0.12 -0.04 3.20 2.98 2jx1A2 HIS 30 HD2 -0.02 0.07 -0.11 -0.04 6.97 6.87 2jx1A2 HIS 30 HE1 0.04 -0.05 -0.30 -0.04 7.75 7.39 2jx1A2 ARG 31 H 0.10 0.13 0.06 -0.55 8.46 8.19 2jx1A2 ARG 31 HA -0.04 0.13 0.65 -0.75 4.34 4.33 2jx1A2 ARG 31 HB2 0.02 0.03 -0.04 -0.04 1.90 1.87 2jx1A2 ARG 31 HB3 0.00 -0.03 -0.28 -0.04 1.80 1.45 2jx1A2 ARG 31 HG2 -0.00 -0.16 -0.54 -0.04 1.67 0.92 2jx1A2 ARG 31 HG3 0.00 0.20 -0.15 -0.04 1.67 1.68 2jx1A2 ARG 31 HD2 -0.02 0.34 -0.39 -0.04 3.22 3.11 2jx1A2 ARG 31 HD3 -0.05 -0.25 -0.11 -0.04 3.22 2.77 2jx1A2 SER 32 H 0.22 0.17 -0.03 -0.55 8.46 8.28 2jx1A2 SER 32 HA 0.05 0.22 0.62 -0.75 4.49 4.63 2jx1A2 SER 32 HB2 0.01 -0.12 0.11 -0.04 3.95 3.91 2jx1A2 SER 32 HB3 0.03 0.23 -0.03 -0.04 3.93 4.11 2jx1A2 LEU 33 H 0.01 0.24 0.08 -0.55 8.37 8.15 2jx1A2 LEU 33 HA 0.00 0.12 0.51 -0.75 4.35 4.23 2jx1A2 LEU 33 HB2 -0.01 0.04 0.16 -0.04 1.64 1.78 2jx1A2 LEU 33 HB3 -0.02 0.01 0.21 -0.04 1.64 1.79 2jx1A2 LEU 33 HG 0.01 -0.00 0.04 -0.04 1.64 1.64 2jx1A2 LEU 33 HD13 -0.00 0.02 0.02 -0.04 0.93 0.93 2jx1A2 LEU 33 HD23 0.01 0.01 -0.09 -0.04 0.89 0.78 2jx1A2 SER 34 H -0.08 0.32 -1.01 -0.55 8.46 7.15 2jx1A2 SER 34 HA -0.12 0.18 0.80 -0.75 4.49 4.59 2jx1A2 SER 34 HB2 -0.17 -0.05 -0.00 -0.04 3.95 3.68 2jx1A2 SER 34 HB3 -0.37 0.03 0.07 -0.04 3.93 3.63 2jx1A2 GLY 35 H -0.16 0.29 -0.03 -0.55 8.43 7.98 2jx1A2 GLY 35 HA2 -0.25 0.07 0.28 -0.51 4.01 3.59 2jx1A2 GLY 35 HA3 -0.46 -0.02 0.48 -0.51 4.01 3.50 2jx1A2 CYS 36 H -0.15 0.09 -0.14 -0.55 8.50 7.75 2jx1A2 CYS 36 HA 0.01 0.23 0.41 -0.75 4.58 4.48 2jx1A2 CYS 36 HB2 -0.01 -0.01 0.01 -0.04 2.97 2.92 2jx1A2 CYS 36 HB3 0.08 -0.04 -0.26 -0.04 2.97 2.71 2jx1A2 PRO 37 HA -0.02 0.10 0.34 -0.51 4.44 4.36 2jx1A2 PRO 37 HB2 0.03 0.07 -0.03 -0.04 2.28 2.30 2jx1A2 PRO 37 HB3 0.02 0.05 -0.06 -0.04 2.02 1.99 2jx1A2 PRO 37 HG2 0.08 0.02 -0.02 -0.04 2.03 2.06 2jx1A2 PRO 37 HG3 0.11 0.07 -0.07 -0.04 2.03 2.10 2jx1A2 PRO 37 HD2 0.26 0.00 0.05 -0.04 3.68 3.95 2jx1A2 PRO 37 HD3 0.13 0.37 0.02 -0.04 3.65 4.14 2jx1A2 ARG 38 H 0.05 0.04 -0.48 -0.55 8.46 7.52 2jx1A2 ARG 38 HA 0.01 0.28 0.77 -0.75 4.34 4.64 2jx1A2 ARG 38 HB2 0.03 -0.20 0.05 -0.04 1.90 1.74 2jx1A2 ARG 38 HB3 0.02 0.19 -0.10 -0.04 1.80 1.87 2jx1A2 ARG 38 HG2 0.01 0.07 0.02 -0.04 1.67 1.73 2jx1A2 ARG 38 HG3 0.02 0.09 -0.24 -0.04 1.67 1.50 2jx1A2 ARG 38 HD2 0.03 -0.15 0.02 -0.04 3.22 3.08 2jx1A2 ARG 38 HD3 0.01 0.05 0.07 -0.04 3.22 3.32 2jx1A2 ALA 39 H 0.00 0.32 -0.53 -0.55 8.40 7.65 2jx1A2 ALA 39 HA 0.01 0.11 0.36 -0.75 4.34 4.07 2jx1A2 ALA 39 HB3 -0.01 0.02 -0.00 -0.04 1.41 1.37