============================================================================= 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 -2.200 -1.472 6.071 -99.200 -91.000 TYR 19 0.840 -5.337 0.344 2.771 -99.200 -91.000 HIS 22 0.900 -2.013 -4.978 1.100 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jx1A1 ASP 9 HA 0.00 -0.07 0.18 -0.75 4.63 3.99 2jx1A1 ASP 9 HB2 0.00 -0.06 0.10 -0.04 2.71 2.71 2jx1A1 ASP 9 HB3 0.01 0.30 0.05 -0.04 2.70 3.01 2jx1A1 LEU 10 H 0.00 0.10 0.12 -0.55 8.37 8.04 2jx1A1 LEU 10 HA 0.00 0.11 0.58 -0.75 4.35 4.30 2jx1A1 LEU 10 HB2 0.00 -0.01 0.08 -0.04 1.64 1.67 2jx1A1 LEU 10 HB3 0.00 0.01 0.11 -0.04 1.64 1.72 2jx1A1 LEU 10 HG 0.00 -0.04 0.01 -0.04 1.64 1.58 2jx1A1 LEU 10 HD13 0.00 -0.01 0.02 -0.04 0.93 0.90 2jx1A1 LEU 10 HD23 0.00 0.01 0.01 -0.04 0.89 0.87 2jx1A1 LYS 11 H 0.01 0.14 -0.28 -0.55 8.42 7.74 2jx1A1 LYS 11 HA 0.01 0.08 0.46 -0.75 4.32 4.11 2jx1A1 LYS 11 HB2 0.00 -0.04 -0.37 -0.04 1.87 1.42 2jx1A1 LYS 11 HB3 0.00 0.04 -0.16 -0.04 1.79 1.63 2jx1A1 LYS 11 HG2 -0.00 0.04 0.18 -0.04 1.46 1.63 2jx1A1 LYS 11 HG3 -0.00 -0.06 0.03 -0.04 1.46 1.38 2jx1A1 LYS 11 HD2 0.01 -0.16 -0.01 -0.04 1.69 1.49 2jx1A1 LYS 11 HD3 -0.01 0.11 0.03 -0.04 1.68 1.77 2jx1A1 LYS 11 HE2 -0.00 -0.13 -0.02 -0.04 2.99 2.80 2jx1A1 LYS 11 HE3 0.00 -0.09 -0.16 -0.04 2.99 2.70 2jx1A1 CYS 12 H 0.03 0.17 -0.03 -0.55 8.50 8.11 2jx1A1 CYS 12 HA 0.04 0.04 0.10 -0.75 4.58 4.01 2jx1A1 CYS 12 HB2 0.04 0.15 -0.08 -0.04 2.97 3.04 2jx1A1 CYS 12 HB3 0.07 -0.09 -0.13 -0.04 2.97 2.78 2jx1A1 PRO 13 HA 0.01 0.11 0.30 -0.51 4.44 4.34 2jx1A1 PRO 13 HB2 0.00 0.00 -0.04 -0.04 2.28 2.20 2jx1A1 PRO 13 HB3 0.00 0.05 0.10 -0.04 2.02 2.13 2jx1A1 PRO 13 HG2 0.00 -0.03 -0.00 -0.04 2.03 1.96 2jx1A1 PRO 13 HG3 -0.00 0.03 0.06 -0.04 2.03 2.07 2jx1A1 PRO 13 HD2 0.02 -0.04 -0.01 -0.04 3.68 3.61 2jx1A1 PRO 13 HD3 0.01 0.27 0.14 -0.04 3.65 4.03 2jx1A1 THR 14 H 0.02 -0.03 -0.60 -0.55 8.28 7.12 2jx1A1 THR 14 HA 0.01 0.10 0.48 -0.75 4.39 4.23 2jx1A1 THR 14 HB 0.02 -0.05 -0.03 -0.04 4.32 4.22 2jx1A1 THR 14 HG23 0.01 -0.01 0.01 -0.04 1.22 1.18 2jx1A1 PRO 15 HA 0.00 0.14 0.33 -0.51 4.44 4.40 2jx1A1 PRO 15 HB2 0.00 -0.05 0.08 -0.04 2.28 2.27 2jx1A1 PRO 15 HB3 0.00 0.04 0.08 -0.04 2.02 2.10 2jx1A1 PRO 15 HG2 0.00 -0.01 0.11 -0.04 2.03 2.09 2jx1A1 PRO 15 HG3 0.00 0.10 0.12 -0.04 2.03 2.22 2jx1A1 PRO 15 HD2 0.00 -0.02 0.23 -0.04 3.68 3.85 2jx1A1 PRO 15 HD3 0.00 0.36 0.38 -0.04 3.65 4.35 2jx1A1 GLY 16 H 0.00 0.05 -0.13 -0.55 8.43 7.81 2jx1A1 GLY 16 HA2 0.00 0.12 0.41 -0.51 4.01 4.03 2jx1A1 GLY 16 HA3 0.00 -0.04 0.25 -0.51 4.01 3.70 2jx1A1 CYS 17 H 0.01 0.19 -0.69 -0.55 8.50 7.46 2jx1A1 CYS 17 HA 0.00 -0.00 0.70 -0.75 4.58 4.52 2jx1A1 CYS 17 HB2 0.02 0.04 -0.08 -0.04 2.97 2.92 2jx1A1 CYS 17 HB3 0.02 0.16 0.00 -0.04 2.97 3.11 2jx1A1 ASP 18 H -0.01 0.08 0.19 -0.55 8.40 8.10 2jx1A1 ASP 18 HA -0.02 0.24 0.62 -0.75 4.63 4.72 2jx1A1 ASP 18 HB2 -0.02 0.04 0.10 -0.04 2.71 2.78 2jx1A1 ASP 18 HB3 -0.01 0.09 0.10 -0.04 2.70 2.83 2jx1A1 GLY 19 H -0.07 -0.02 -0.01 -0.55 8.43 7.79 2jx1A1 GLY 19 HA2 -0.30 -0.04 0.28 -0.51 4.01 3.43 2jx1A1 GLY 19 HA3 -0.13 0.36 0.83 -0.51 4.01 4.56 2jx1A1 SER 20 H -0.08 0.03 -0.24 -0.55 8.46 7.62 2jx1A1 SER 20 HA -0.09 0.16 0.97 -0.75 4.49 4.77 2jx1A1 SER 20 HB2 -0.03 -0.02 0.26 -0.04 3.95 4.12 2jx1A1 SER 20 HB3 -0.03 0.05 0.13 -0.04 3.93 4.05 2jx1A1 GLY 21 H -0.13 0.32 -0.05 -0.55 8.43 8.03 2jx1A1 GLY 21 HA2 0.05 0.11 0.27 -0.51 4.01 3.92 2jx1A1 GLY 21 HA3 0.02 0.06 0.58 -0.51 4.01 4.16 2jx1A1 HIS 22 H 0.13 0.32 0.19 -0.55 8.41 8.51 2jx1A1 HIS 22 HA 0.20 0.32 0.52 -0.75 4.63 4.92 2jx1A1 HIS 22 HB2 0.24 0.24 -0.29 -0.04 3.26 3.41 2jx1A1 HIS 22 HB3 0.13 -0.11 -0.02 -0.04 3.20 3.16 2jx1A1 HIS 22 HD2 0.16 0.28 0.21 -0.04 6.97 7.57 2jx1A1 HIS 22 HE1 0.17 0.08 0.04 -0.04 7.75 8.00 2jx1A1 ILE 23 H -0.71 0.20 0.13 -0.55 8.25 7.33 2jx1A1 ILE 23 HA -0.06 0.21 0.60 -0.75 4.18 4.17 2jx1A1 ILE 23 HB -0.25 -0.15 0.15 -0.04 1.89 1.60 2jx1A1 ILE 23 HG12 -0.17 0.06 -0.27 -0.04 1.49 1.06 2jx1A1 ILE 23 HG13 -0.10 -0.03 -0.10 -0.04 1.21 0.94 2jx1A1 ILE 23 HG23 -0.06 0.02 -0.09 -0.04 0.93 0.76 2jx1A1 ILE 23 HD13 -0.03 0.10 -0.17 -0.04 0.88 0.73 2jx1A1 THR 24 H -0.31 0.04 0.11 -0.55 8.28 7.56 2jx1A1 THR 24 HA 0.02 0.15 0.43 -0.75 4.39 4.24 2jx1A1 THR 24 HB 0.15 0.03 -0.11 -0.04 4.32 4.34 2jx1A1 THR 24 HG23 0.03 0.02 0.02 -0.04 1.22 1.25 2jx1A1 GLY 25 H 0.52 -0.14 -0.22 -0.55 8.43 8.04 2jx1A1 GLY 25 HA2 0.19 0.09 0.16 -0.51 4.01 3.94 2jx1A1 GLY 25 HA3 0.10 0.28 0.76 -0.51 4.01 4.64 2jx1A1 ASN 26 H 0.48 -0.09 0.07 -0.55 8.53 8.44 2jx1A1 ASN 26 HA -0.15 0.23 0.66 -0.75 4.76 4.74 2jx1A1 ASN 26 HB2 0.05 -0.09 0.02 -0.04 2.88 2.82 2jx1A1 ASN 26 HB3 -0.62 0.03 -0.05 -0.04 2.79 2.11 2jx1A1 ASN 26 HD21 -0.76 0.00 0.06 -0.04 7.03 6.29 2jx1A1 ASN 26 HD22 -0.24 0.00 0.03 -0.04 7.74 7.50 2jx1A1 TYR 27 H -0.06 0.01 -0.09 -0.55 8.29 7.59 2jx1A1 TYR 27 HA -0.07 0.20 0.77 -0.75 4.56 4.70 2jx1A1 TYR 27 HB2 -0.13 0.04 -0.12 -0.04 3.06 2.81 2jx1A1 TYR 27 HB3 -0.02 0.04 -0.03 -0.04 2.98 2.92 2jx1A1 TYR 27 HD2 -0.79 -0.06 -0.03 -0.04 7.15 6.23 2jx1A1 TYR 27 HE2 -0.12 -0.02 -0.03 -0.04 6.85 6.65 2jx1A1 ALA 28 H 0.10 0.15 0.13 -0.55 8.40 8.24 2jx1A1 ALA 28 HA 0.06 0.18 0.77 -0.75 4.34 4.59 2jx1A1 ALA 28 HB3 0.03 0.02 0.04 -0.04 1.41 1.45 2jx1A1 SER 29 H 0.09 0.06 0.14 -0.55 8.46 8.20 2jx1A1 SER 29 HA -0.10 0.17 0.84 -0.75 4.49 4.65 2jx1A1 SER 29 HB2 0.01 -0.07 0.01 -0.04 3.95 3.86 2jx1A1 SER 29 HB3 -0.04 0.10 0.03 -0.04 3.93 3.98 2jx1A1 HIS 30 H -0.32 0.84 0.41 -0.55 8.41 8.79 2jx1A1 HIS 30 HA -0.06 0.16 0.71 -0.75 4.63 4.68 2jx1A1 HIS 30 HB2 -0.20 -0.15 0.15 -0.04 3.26 3.01 2jx1A1 HIS 30 HB3 -0.28 0.04 -0.09 -0.04 3.20 2.83 2jx1A1 HIS 30 HD2 -0.00 -0.05 -0.07 -0.04 6.97 6.81 2jx1A1 HIS 30 HE1 0.01 -0.15 -0.19 -0.04 7.75 7.37 2jx1A1 ARG 31 H 0.08 0.13 0.06 -0.55 8.46 8.17 2jx1A1 ARG 31 HA 0.07 0.10 0.70 -0.75 4.34 4.45 2jx1A1 ARG 31 HB2 0.02 0.21 0.04 -0.04 1.90 2.12 2jx1A1 ARG 31 HB3 0.02 -0.04 -0.47 -0.04 1.80 1.27 2jx1A1 ARG 31 HG2 0.02 -0.26 -0.59 -0.04 1.67 0.80 2jx1A1 ARG 31 HG3 0.01 0.01 -0.10 -0.04 1.67 1.55 2jx1A1 ARG 31 HD2 0.00 -0.09 -0.09 -0.04 3.22 3.00 2jx1A1 ARG 31 HD3 0.00 0.45 -0.10 -0.04 3.22 3.53 2jx1A1 SER 32 H 0.19 0.13 -0.04 -0.55 8.46 8.20 2jx1A1 SER 32 HA -0.00 0.31 0.66 -0.75 4.49 4.71 2jx1A1 SER 32 HB2 -0.08 -0.15 0.13 -0.04 3.95 3.80 2jx1A1 SER 32 HB3 -0.04 0.28 -0.02 -0.04 3.93 4.10 2jx1A1 LEU 33 H -0.05 0.26 0.10 -0.55 8.37 8.13 2jx1A1 LEU 33 HA -0.03 0.12 0.56 -0.75 4.35 4.25 2jx1A1 LEU 33 HB2 -0.03 0.05 0.13 -0.04 1.64 1.75 2jx1A1 LEU 33 HB3 -0.03 -0.00 0.23 -0.04 1.64 1.80 2jx1A1 LEU 33 HG -0.01 0.01 0.00 -0.04 1.64 1.60 2jx1A1 LEU 33 HD13 -0.01 0.02 0.03 -0.04 0.93 0.93 2jx1A1 LEU 33 HD23 0.00 0.01 -0.00 -0.04 0.89 0.85 2jx1A1 SER 34 H -0.27 0.09 -0.88 -0.55 8.46 6.85 2jx1A1 SER 34 HA -0.10 0.14 0.57 -0.75 4.49 4.34 2jx1A1 SER 34 HB2 -0.34 -0.04 0.03 -0.04 3.95 3.56 2jx1A1 SER 34 HB3 -0.33 0.03 0.14 -0.04 3.93 3.73 2jx1A1 GLY 35 H -0.08 0.45 -0.03 -0.55 8.43 8.22 2jx1A1 GLY 35 HA2 -0.09 0.07 0.28 -0.51 4.01 3.76 2jx1A1 GLY 35 HA3 -0.17 -0.01 0.52 -0.51 4.01 3.84 2jx1A1 CYS 36 H -0.01 0.08 -0.11 -0.55 8.50 7.91 2jx1A1 CYS 36 HA 0.35 0.17 0.24 -0.75 4.58 4.59 2jx1A1 CYS 36 HB2 0.04 -0.02 -0.04 -0.04 2.97 2.91 2jx1A1 CYS 36 HB3 0.09 -0.01 -0.23 -0.04 2.97 2.77 2jx1A1 PRO 37 HA 0.02 0.10 0.15 -0.51 4.44 4.20 2jx1A1 PRO 37 HB2 0.01 0.08 -0.16 -0.04 2.28 2.18 2jx1A1 PRO 37 HB3 0.05 0.02 -0.13 -0.04 2.02 1.91 2jx1A1 PRO 37 HG2 -0.01 -0.11 -0.09 -0.04 2.03 1.78 2jx1A1 PRO 37 HG3 -0.03 0.07 -0.41 -0.04 2.03 1.62 2jx1A1 PRO 37 HD2 0.09 0.01 0.02 -0.04 3.68 3.76 2jx1A1 PRO 37 HD3 0.23 0.38 -0.13 -0.04 3.65 4.08 2jx1A1 ARG 38 H 0.03 0.05 -0.36 -0.55 8.46 7.62 2jx1A1 ARG 38 HA 0.01 0.25 0.83 -0.75 4.34 4.68 2jx1A1 ARG 38 HB2 0.00 -0.13 0.13 -0.04 1.90 1.87 2jx1A1 ARG 38 HB3 0.00 0.07 -0.00 -0.04 1.80 1.83 2jx1A1 ARG 38 HG2 0.00 0.05 -0.02 -0.04 1.67 1.66 2jx1A1 ARG 38 HG3 0.00 0.15 -0.25 -0.04 1.67 1.54 2jx1A1 ARG 38 HD2 -0.00 -0.19 -0.13 -0.04 3.22 2.86 2jx1A1 ARG 38 HD3 -0.01 0.02 0.01 -0.04 3.22 3.20 2jx1A1 ALA 39 H 0.01 0.33 -0.31 -0.55 8.40 7.89 2jx1A1 ALA 39 HA 0.01 0.16 0.51 -0.75 4.34 4.27 2jx1A1 ALA 39 HB3 0.01 0.02 -0.04 -0.04 1.41 1.36