============================================================================= 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 -2.443 -1.173 5.835 -99.200 -91.000 TYR 19 0.840 -5.159 0.426 1.714 -99.200 -91.000 HIS 22 0.900 -1.996 -6.049 1.570 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jx1A10 ASP 9 HA 0.01 -0.06 0.16 -0.75 4.63 3.99 2jx1A10 ASP 9 HB2 0.01 -0.04 0.08 -0.04 2.71 2.72 2jx1A10 ASP 9 HB3 0.01 0.28 0.03 -0.04 2.70 2.97 2jx1A10 LEU 10 H 0.00 0.10 0.11 -0.55 8.37 8.03 2jx1A10 LEU 10 HA 0.00 0.14 0.63 -0.75 4.35 4.37 2jx1A10 LEU 10 HB2 0.00 -0.01 0.07 -0.04 1.64 1.66 2jx1A10 LEU 10 HB3 -0.00 0.01 0.13 -0.04 1.64 1.73 2jx1A10 LEU 10 HG 0.00 -0.03 0.01 -0.04 1.64 1.58 2jx1A10 LEU 10 HD13 0.00 -0.01 0.01 -0.04 0.93 0.90 2jx1A10 LEU 10 HD23 0.00 0.02 -0.07 -0.04 0.89 0.80 2jx1A10 LYS 11 H 0.00 0.11 -0.19 -0.55 8.42 7.79 2jx1A10 LYS 11 HA -0.02 0.13 0.59 -0.75 4.32 4.28 2jx1A10 LYS 11 HB2 -0.00 -0.12 -0.28 -0.04 1.87 1.42 2jx1A10 LYS 11 HB3 -0.00 0.07 -0.12 -0.04 1.79 1.70 2jx1A10 LYS 11 HG2 -0.02 0.08 0.20 -0.04 1.46 1.67 2jx1A10 LYS 11 HG3 -0.01 -0.08 0.02 -0.04 1.46 1.34 2jx1A10 LYS 11 HD2 -0.01 -0.11 0.09 -0.04 1.69 1.62 2jx1A10 LYS 11 HD3 -0.02 0.07 0.13 -0.04 1.68 1.81 2jx1A10 LYS 11 HE2 -0.01 -0.13 0.00 -0.04 2.99 2.82 2jx1A10 LYS 11 HE3 -0.00 -0.06 -0.09 -0.04 2.99 2.80 2jx1A10 CYS 12 H -0.02 0.16 0.06 -0.55 8.50 8.15 2jx1A10 CYS 12 HA 0.04 0.34 0.33 -0.75 4.58 4.53 2jx1A10 CYS 12 HB2 0.03 0.06 -0.10 -0.04 2.97 2.92 2jx1A10 CYS 12 HB3 0.09 -0.09 -0.20 -0.04 2.97 2.73 2jx1A10 PRO 13 HA 0.01 0.11 0.34 -0.51 4.44 4.38 2jx1A10 PRO 13 HB2 0.01 -0.01 -0.02 -0.04 2.28 2.22 2jx1A10 PRO 13 HB3 0.01 0.04 0.12 -0.04 2.02 2.15 2jx1A10 PRO 13 HG2 0.01 -0.04 0.01 -0.04 2.03 1.97 2jx1A10 PRO 13 HG3 0.01 0.01 0.08 -0.04 2.03 2.10 2jx1A10 PRO 13 HD2 0.04 -0.03 0.09 -0.04 3.68 3.74 2jx1A10 PRO 13 HD3 0.02 0.27 0.24 -0.04 3.65 4.14 2jx1A10 THR 14 H 0.02 -0.01 -0.58 -0.55 8.28 7.16 2jx1A10 THR 14 HA 0.01 0.11 0.55 -0.75 4.39 4.30 2jx1A10 THR 14 HB 0.02 -0.08 -0.00 -0.04 4.32 4.22 2jx1A10 THR 14 HG23 0.01 -0.00 0.04 -0.04 1.22 1.23 2jx1A10 PRO 15 HA 0.00 0.15 0.33 -0.51 4.44 4.41 2jx1A10 PRO 15 HB2 0.00 -0.03 0.03 -0.04 2.28 2.25 2jx1A10 PRO 15 HB3 0.00 0.04 0.08 -0.04 2.02 2.10 2jx1A10 PRO 15 HG2 0.00 -0.01 0.10 -0.04 2.03 2.08 2jx1A10 PRO 15 HG3 0.00 0.11 0.11 -0.04 2.03 2.22 2jx1A10 PRO 15 HD2 0.00 -0.02 0.22 -0.04 3.68 3.84 2jx1A10 PRO 15 HD3 0.01 0.33 0.39 -0.04 3.65 4.34 2jx1A10 GLY 16 H 0.01 0.08 -0.14 -0.55 8.43 7.83 2jx1A10 GLY 16 HA2 0.00 0.16 0.46 -0.51 4.01 4.12 2jx1A10 GLY 16 HA3 0.00 -0.03 0.24 -0.51 4.01 3.72 2jx1A10 CYS 17 H 0.01 0.21 -0.67 -0.55 8.50 7.50 2jx1A10 CYS 17 HA 0.02 0.00 0.74 -0.75 4.58 4.58 2jx1A10 CYS 17 HB2 0.04 0.18 0.00 -0.04 2.97 3.15 2jx1A10 CYS 17 HB3 0.04 0.13 -0.00 -0.04 2.97 3.09 2jx1A10 ASP 18 H -0.00 0.08 0.16 -0.55 8.40 8.08 2jx1A10 ASP 18 HA -0.03 0.23 0.60 -0.75 4.63 4.68 2jx1A10 ASP 18 HB2 -0.03 0.05 0.07 -0.04 2.71 2.77 2jx1A10 ASP 18 HB3 -0.01 0.08 0.09 -0.04 2.70 2.82 2jx1A10 GLY 19 H -0.08 -0.02 0.01 -0.55 8.43 7.80 2jx1A10 GLY 19 HA2 -0.81 -0.05 0.26 -0.51 4.01 2.90 2jx1A10 GLY 19 HA3 -0.34 0.36 0.73 -0.51 4.01 4.25 2jx1A10 SER 20 H -0.08 -0.00 -0.22 -0.55 8.46 7.60 2jx1A10 SER 20 HA -0.04 0.19 0.85 -0.75 4.49 4.74 2jx1A10 SER 20 HB2 -0.01 -0.01 0.27 -0.04 3.95 4.16 2jx1A10 SER 20 HB3 -0.02 0.06 0.12 -0.04 3.93 4.05 2jx1A10 GLY 21 H 0.04 0.38 -0.18 -0.55 8.43 8.12 2jx1A10 GLY 21 HA2 0.12 0.16 0.25 -0.51 4.01 4.03 2jx1A10 GLY 21 HA3 0.11 0.02 0.45 -0.51 4.01 4.07 2jx1A10 HIS 22 H 0.16 0.29 0.12 -0.55 8.41 8.43 2jx1A10 HIS 22 HA 0.05 0.30 0.57 -0.75 4.63 4.79 2jx1A10 HIS 22 HB2 0.18 0.29 -0.25 -0.04 3.26 3.44 2jx1A10 HIS 22 HB3 0.10 -0.13 0.05 -0.04 3.20 3.17 2jx1A10 HIS 22 HD2 -0.26 0.34 0.26 -0.04 6.97 7.25 2jx1A10 HIS 22 HE1 0.06 0.10 0.00 -0.04 7.75 7.87 2jx1A10 ILE 23 H -0.50 0.35 0.18 -0.55 8.25 7.73 2jx1A10 ILE 23 HA -0.09 0.13 0.40 -0.75 4.18 3.87 2jx1A10 ILE 23 HB -0.32 -0.11 0.10 -0.04 1.89 1.52 2jx1A10 ILE 23 HG12 -0.19 0.11 -0.42 -0.04 1.49 0.95 2jx1A10 ILE 23 HG13 -0.14 0.00 -0.19 -0.04 1.21 0.84 2jx1A10 ILE 23 HG23 -0.09 0.02 -0.12 -0.04 0.93 0.70 2jx1A10 ILE 23 HD13 -0.06 0.04 -0.16 -0.04 0.88 0.66 2jx1A10 THR 24 H -0.58 0.01 -0.01 -0.55 8.28 7.16 2jx1A10 THR 24 HA -0.01 0.21 0.58 -0.75 4.39 4.42 2jx1A10 THR 24 HB 0.20 -0.04 -0.08 -0.04 4.32 4.37 2jx1A10 THR 24 HG23 0.04 0.03 0.03 -0.04 1.22 1.26 2jx1A10 GLY 25 H 0.27 -0.11 -0.40 -0.55 8.43 7.64 2jx1A10 GLY 25 HA2 0.18 0.11 0.22 -0.51 4.01 4.01 2jx1A10 GLY 25 HA3 0.11 0.20 0.54 -0.51 4.01 4.35 2jx1A10 ASN 26 H 0.65 -0.11 -0.10 -0.55 8.53 8.43 2jx1A10 ASN 26 HA 0.03 0.22 0.59 -0.75 4.76 4.84 2jx1A10 ASN 26 HB2 0.15 0.02 -0.05 -0.04 2.88 2.95 2jx1A10 ASN 26 HB3 0.07 -0.05 -0.01 -0.04 2.79 2.75 2jx1A10 ASN 26 HD21 -0.03 -0.02 -0.22 -0.04 7.03 6.73 2jx1A10 ASN 26 HD22 -0.11 0.00 -0.03 -0.04 7.74 7.55 2jx1A10 TYR 27 H -0.07 -0.08 -0.09 -0.55 8.29 7.49 2jx1A10 TYR 27 HA -0.12 0.20 0.86 -0.75 4.56 4.75 2jx1A10 TYR 27 HB2 -0.50 -0.05 0.01 -0.04 3.06 2.47 2jx1A10 TYR 27 HB3 -0.04 0.05 -0.18 -0.04 2.98 2.77 2jx1A10 TYR 27 HD2 -0.35 -0.01 -0.12 -0.04 7.15 6.63 2jx1A10 TYR 27 HE2 -0.07 -0.00 -0.01 -0.04 6.85 6.72 2jx1A10 ALA 28 H 0.01 0.14 0.13 -0.55 8.40 8.13 2jx1A10 ALA 28 HA 0.06 0.17 0.67 -0.75 4.34 4.49 2jx1A10 ALA 28 HB3 0.01 0.01 0.05 -0.04 1.41 1.44 2jx1A10 SER 29 H 0.13 0.06 0.10 -0.55 8.46 8.20 2jx1A10 SER 29 HA 0.04 0.14 0.78 -0.75 4.49 4.69 2jx1A10 SER 29 HB2 0.04 -0.08 0.02 -0.04 3.95 3.89 2jx1A10 SER 29 HB3 -0.00 0.10 0.03 -0.04 3.93 4.02 2jx1A10 HIS 30 H -0.19 0.81 0.41 -0.55 8.41 8.90 2jx1A10 HIS 30 HA 0.06 0.14 0.94 -0.75 4.63 5.02 2jx1A10 HIS 30 HB2 -0.11 -0.16 0.15 -0.04 3.26 3.11 2jx1A10 HIS 30 HB3 -0.08 0.02 -0.04 -0.04 3.20 3.06 2jx1A10 HIS 30 HD2 -0.02 0.11 -0.21 -0.04 6.97 6.80 2jx1A10 HIS 30 HE1 0.03 -0.11 -0.17 -0.04 7.75 7.46 2jx1A10 ARG 31 H 0.11 0.06 0.17 -0.55 8.46 8.24 2jx1A10 ARG 31 HA -0.01 0.17 0.76 -0.75 4.34 4.50 2jx1A10 ARG 31 HB2 0.03 0.02 -0.05 -0.04 1.90 1.87 2jx1A10 ARG 31 HB3 0.01 0.03 -0.23 -0.04 1.80 1.57 2jx1A10 ARG 31 HG2 0.02 -0.19 -0.55 -0.04 1.67 0.91 2jx1A10 ARG 31 HG3 0.02 0.05 -0.09 -0.04 1.67 1.60 2jx1A10 ARG 31 HD2 -0.01 -0.03 -0.10 -0.04 3.22 3.04 2jx1A10 ARG 31 HD3 -0.01 -0.03 -0.64 -0.04 3.22 2.51 2jx1A10 SER 32 H 0.15 -0.04 0.10 -0.55 8.46 8.12 2jx1A10 SER 32 HA 0.04 0.31 0.90 -0.75 4.49 4.99 2jx1A10 SER 32 HB2 0.00 -0.08 0.11 -0.04 3.95 3.95 2jx1A10 SER 32 HB3 0.02 0.16 -0.07 -0.04 3.93 4.00 2jx1A10 LEU 33 H -0.00 0.23 0.07 -0.55 8.37 8.12 2jx1A10 LEU 33 HA -0.03 0.10 0.48 -0.75 4.35 4.13 2jx1A10 LEU 33 HB2 -0.02 0.04 0.20 -0.04 1.64 1.82 2jx1A10 LEU 33 HB3 -0.03 -0.00 0.19 -0.04 1.64 1.76 2jx1A10 LEU 33 HG 0.00 -0.01 0.02 -0.04 1.64 1.61 2jx1A10 LEU 33 HD13 -0.01 0.02 0.04 -0.04 0.93 0.94 2jx1A10 LEU 33 HD23 -0.00 0.01 -0.03 -0.04 0.89 0.82 2jx1A10 SER 34 H -0.19 0.62 -0.44 -0.55 8.46 7.90 2jx1A10 SER 34 HA -0.13 0.20 0.90 -0.75 4.49 4.71 2jx1A10 SER 34 HB2 -0.21 -0.06 -0.05 -0.04 3.95 3.60 2jx1A10 SER 34 HB3 -0.37 0.02 0.14 -0.04 3.93 3.67 2jx1A10 GLY 35 H -0.16 0.22 -0.11 -0.55 8.43 7.84 2jx1A10 GLY 35 HA2 -0.23 0.08 0.28 -0.51 4.01 3.63 2jx1A10 GLY 35 HA3 -0.43 0.00 0.58 -0.51 4.01 3.66 2jx1A10 CYS 36 H -0.17 0.05 -0.09 -0.55 8.50 7.75 2jx1A10 CYS 36 HA -0.01 0.20 0.41 -0.75 4.58 4.42 2jx1A10 CYS 36 HB2 -0.02 -0.01 -0.11 -0.04 2.97 2.79 2jx1A10 CYS 36 HB3 0.09 0.02 -0.19 -0.04 2.97 2.85 2jx1A10 PRO 37 HA -0.01 0.10 0.33 -0.51 4.44 4.35 2jx1A10 PRO 37 HB2 0.03 0.07 -0.08 -0.04 2.28 2.26 2jx1A10 PRO 37 HB3 0.03 0.07 -0.01 -0.04 2.02 2.07 2jx1A10 PRO 37 HG2 0.07 -0.05 0.02 -0.04 2.03 2.03 2jx1A10 PRO 37 HG3 0.09 0.08 -0.09 -0.04 2.03 2.07 2jx1A10 PRO 37 HD2 0.26 0.04 0.11 -0.04 3.68 4.04 2jx1A10 PRO 37 HD3 0.22 0.27 0.03 -0.04 3.65 4.13 2jx1A10 ARG 38 H 0.04 0.06 -0.39 -0.55 8.46 7.61 2jx1A10 ARG 38 HA 0.01 0.25 0.82 -0.75 4.34 4.66 2jx1A10 ARG 38 HB2 0.02 -0.11 -0.12 -0.04 1.90 1.65 2jx1A10 ARG 38 HB3 0.01 -0.03 -0.17 -0.04 1.80 1.57 2jx1A10 ARG 38 HG2 0.01 0.13 -0.09 -0.04 1.67 1.68 2jx1A10 ARG 38 HG3 0.01 0.08 -0.16 -0.04 1.67 1.56 2jx1A10 ARG 38 HD2 0.03 -0.21 -0.10 -0.04 3.22 2.89 2jx1A10 ARG 38 HD3 0.01 0.11 0.06 -0.04 3.22 3.36 2jx1A10 ALA 39 H -0.00 0.35 -0.27 -0.55 8.40 7.93 2jx1A10 ALA 39 HA 0.00 0.20 0.66 -0.75 4.34 4.45 2jx1A10 ALA 39 HB3 -0.02 0.02 -0.05 -0.04 1.41 1.32