============================================================================= 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 -2.466 -1.375 6.183 -99.200 -91.000 TYR 19 0.840 -5.924 -0.121 3.172 -99.200 -91.000 HIS 22 0.900 -2.082 -6.226 1.748 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jx1A8 ASP 9 HA -0.01 -0.06 0.20 -0.75 4.63 4.01 2jx1A8 ASP 9 HB2 -0.00 -0.07 0.07 -0.04 2.71 2.67 2jx1A8 ASP 9 HB3 -0.00 0.21 -0.04 -0.04 2.70 2.83 2jx1A8 LEU 10 H -0.01 0.11 0.13 -0.55 8.37 8.06 2jx1A8 LEU 10 HA -0.01 0.21 0.86 -0.75 4.35 4.65 2jx1A8 LEU 10 HB2 -0.01 -0.03 0.08 -0.04 1.64 1.64 2jx1A8 LEU 10 HB3 -0.01 0.01 0.12 -0.04 1.64 1.71 2jx1A8 LEU 10 HG -0.01 0.00 -0.17 -0.04 1.64 1.43 2jx1A8 LEU 10 HD13 -0.01 -0.01 -0.01 -0.04 0.93 0.87 2jx1A8 LEU 10 HD23 -0.01 0.01 0.03 -0.04 0.89 0.89 2jx1A8 LYS 11 H -0.01 0.13 0.02 -0.55 8.42 8.01 2jx1A8 LYS 11 HA -0.04 0.09 0.48 -0.75 4.32 4.10 2jx1A8 LYS 11 HB2 -0.02 -0.04 -0.41 -0.04 1.87 1.36 2jx1A8 LYS 11 HB3 -0.01 0.03 -0.16 -0.04 1.79 1.61 2jx1A8 LYS 11 HG2 -0.04 0.09 0.22 -0.04 1.46 1.69 2jx1A8 LYS 11 HG3 -0.02 -0.08 0.05 -0.04 1.46 1.36 2jx1A8 LYS 11 HD2 -0.02 -0.10 -0.06 -0.04 1.69 1.47 2jx1A8 LYS 11 HD3 -0.03 0.10 0.04 -0.04 1.68 1.75 2jx1A8 LYS 11 HE2 -0.01 -0.11 0.00 -0.04 2.99 2.83 2jx1A8 LYS 11 HE3 -0.01 -0.12 -0.13 -0.04 2.99 2.68 2jx1A8 CYS 12 H -0.03 0.18 -0.06 -0.55 8.50 8.04 2jx1A8 CYS 12 HA 0.03 0.07 0.07 -0.75 4.58 3.99 2jx1A8 CYS 12 HB2 0.03 0.11 -0.17 -0.04 2.97 2.91 2jx1A8 CYS 12 HB3 0.08 -0.08 -0.24 -0.04 2.97 2.69 2jx1A8 PRO 13 HA 0.00 0.11 0.31 -0.51 4.44 4.36 2jx1A8 PRO 13 HB2 0.01 0.01 -0.04 -0.04 2.28 2.21 2jx1A8 PRO 13 HB3 0.00 0.05 0.12 -0.04 2.02 2.14 2jx1A8 PRO 13 HG2 0.01 -0.04 0.04 -0.04 2.03 2.00 2jx1A8 PRO 13 HG3 0.01 0.03 0.09 -0.04 2.03 2.11 2jx1A8 PRO 13 HD2 0.03 -0.07 0.07 -0.04 3.68 3.66 2jx1A8 PRO 13 HD3 0.01 0.26 0.20 -0.04 3.65 4.08 2jx1A8 THR 14 H 0.02 -0.03 -0.45 -0.55 8.28 7.27 2jx1A8 THR 14 HA 0.01 0.08 0.40 -0.75 4.39 4.13 2jx1A8 THR 14 HB 0.02 -0.08 -0.01 -0.04 4.32 4.22 2jx1A8 THR 14 HG23 0.01 0.00 0.01 -0.04 1.22 1.20 2jx1A8 PRO 15 HA 0.00 0.17 0.38 -0.51 4.44 4.49 2jx1A8 PRO 15 HB2 0.00 -0.02 -0.01 -0.04 2.28 2.21 2jx1A8 PRO 15 HB3 0.00 0.03 0.11 -0.04 2.02 2.13 2jx1A8 PRO 15 HG2 0.00 -0.02 0.10 -0.04 2.03 2.07 2jx1A8 PRO 15 HG3 0.00 0.12 0.14 -0.04 2.03 2.24 2jx1A8 PRO 15 HD2 0.01 -0.02 0.22 -0.04 3.68 3.85 2jx1A8 PRO 15 HD3 0.01 0.28 0.35 -0.04 3.65 4.25 2jx1A8 GLY 16 H 0.01 0.02 -0.30 -0.55 8.43 7.61 2jx1A8 GLY 16 HA2 0.01 0.13 0.49 -0.51 4.01 4.12 2jx1A8 GLY 16 HA3 0.01 -0.04 0.22 -0.51 4.01 3.69 2jx1A8 CYS 17 H 0.01 0.27 -0.47 -0.55 8.50 7.76 2jx1A8 CYS 17 HA 0.02 0.07 0.86 -0.75 4.58 4.78 2jx1A8 CYS 17 HB2 0.04 0.16 -0.01 -0.04 2.97 3.12 2jx1A8 CYS 17 HB3 0.04 0.08 -0.04 -0.04 2.97 3.01 2jx1A8 ASP 18 H 0.00 0.02 0.19 -0.55 8.40 8.06 2jx1A8 ASP 18 HA -0.03 0.27 0.74 -0.75 4.63 4.87 2jx1A8 ASP 18 HB2 -0.03 0.04 0.05 -0.04 2.71 2.74 2jx1A8 ASP 18 HB3 -0.01 0.05 0.05 -0.04 2.70 2.75 2jx1A8 GLY 19 H -0.08 -0.09 0.15 -0.55 8.43 7.85 2jx1A8 GLY 19 HA2 -0.73 -0.04 0.25 -0.51 4.01 2.97 2jx1A8 GLY 19 HA3 -0.28 0.31 0.95 -0.51 4.01 4.48 2jx1A8 SER 20 H -0.11 -0.07 0.17 -0.55 8.46 7.90 2jx1A8 SER 20 HA -0.06 0.24 1.12 -0.75 4.49 5.03 2jx1A8 SER 20 HB2 0.00 -0.06 0.06 -0.04 3.95 3.91 2jx1A8 SER 20 HB3 0.00 0.08 0.14 -0.04 3.93 4.11 2jx1A8 GLY 21 H 0.09 0.73 0.10 -0.55 8.43 8.81 2jx1A8 GLY 21 HA2 0.14 0.10 0.34 -0.51 4.01 4.07 2jx1A8 GLY 21 HA3 0.13 0.04 0.51 -0.51 4.01 4.19 2jx1A8 HIS 22 H 0.16 0.29 0.19 -0.55 8.41 8.51 2jx1A8 HIS 22 HA 0.02 0.33 0.46 -0.75 4.63 4.68 2jx1A8 HIS 22 HB2 0.23 0.26 -0.24 -0.04 3.26 3.47 2jx1A8 HIS 22 HB3 0.09 -0.18 -0.05 -0.04 3.20 3.02 2jx1A8 HIS 22 HD2 -0.10 0.37 0.24 -0.04 6.97 7.43 2jx1A8 HIS 22 HE1 0.07 0.08 0.02 -0.04 7.75 7.88 2jx1A8 ILE 23 H -0.72 0.27 0.11 -0.55 8.25 7.36 2jx1A8 ILE 23 HA -0.12 0.15 0.43 -0.75 4.18 3.89 2jx1A8 ILE 23 HB -0.35 -0.13 0.12 -0.04 1.89 1.49 2jx1A8 ILE 23 HG12 -0.27 0.02 -0.30 -0.04 1.49 0.89 2jx1A8 ILE 23 HG13 -0.15 -0.01 -0.12 -0.04 1.21 0.89 2jx1A8 ILE 23 HG23 -0.09 0.02 -0.10 -0.04 0.93 0.72 2jx1A8 ILE 23 HD13 -0.07 0.09 -0.29 -0.04 0.88 0.56 2jx1A8 THR 24 H -0.48 0.03 0.03 -0.55 8.28 7.32 2jx1A8 THR 24 HA -0.01 0.18 0.48 -0.75 4.39 4.28 2jx1A8 THR 24 HB 0.18 -0.06 -0.05 -0.04 4.32 4.35 2jx1A8 THR 24 HG23 0.03 0.03 0.02 -0.04 1.22 1.25 2jx1A8 GLY 25 H 0.40 -0.14 -0.35 -0.55 8.43 7.80 2jx1A8 GLY 25 HA2 0.15 0.10 0.18 -0.51 4.01 3.94 2jx1A8 GLY 25 HA3 0.07 0.25 0.69 -0.51 4.01 4.51 2jx1A8 ASN 26 H 0.30 -0.08 -0.04 -0.55 8.53 8.16 2jx1A8 ASN 26 HA -0.22 0.18 0.46 -0.75 4.76 4.43 2jx1A8 ASN 26 HB2 -0.19 -0.05 0.00 -0.04 2.88 2.61 2jx1A8 ASN 26 HB3 -1.06 0.01 -0.03 -0.04 2.79 1.67 2jx1A8 ASN 26 HD21 -0.26 -0.01 0.05 -0.04 7.03 6.77 2jx1A8 ASN 26 HD22 -0.45 0.05 0.26 -0.04 7.74 7.55 2jx1A8 TYR 27 H -0.05 -0.00 -0.37 -0.55 8.29 7.32 2jx1A8 TYR 27 HA -0.05 0.20 0.78 -0.75 4.56 4.74 2jx1A8 TYR 27 HB2 -0.05 0.10 -0.19 -0.04 3.06 2.88 2jx1A8 TYR 27 HB3 -0.01 0.02 0.02 -0.04 2.98 2.97 2jx1A8 TYR 27 HD2 -0.75 -0.03 -0.03 -0.04 7.15 6.31 2jx1A8 TYR 27 HE2 -0.25 -0.02 -0.04 -0.04 6.85 6.50 2jx1A8 ALA 28 H 0.16 0.12 0.16 -0.55 8.40 8.29 2jx1A8 ALA 28 HA 0.10 0.17 0.90 -0.75 4.34 4.76 2jx1A8 ALA 28 HB3 0.05 0.02 0.06 -0.04 1.41 1.50 2jx1A8 SER 29 H 0.12 0.02 0.18 -0.55 8.46 8.24 2jx1A8 SER 29 HA -0.00 0.18 0.91 -0.75 4.49 4.83 2jx1A8 SER 29 HB2 0.01 -0.03 0.06 -0.04 3.95 3.95 2jx1A8 SER 29 HB3 -0.03 0.14 0.12 -0.04 3.93 4.13 2jx1A8 HIS 30 H -0.28 0.73 0.21 -0.55 8.41 8.53 2jx1A8 HIS 30 HA -0.11 0.14 0.78 -0.75 4.63 4.68 2jx1A8 HIS 30 HB2 -0.14 -0.16 0.05 -0.04 3.26 2.96 2jx1A8 HIS 30 HB3 -0.17 0.06 -0.17 -0.04 3.20 2.88 2jx1A8 HIS 30 HD2 -0.02 0.09 -0.21 -0.04 6.97 6.79 2jx1A8 HIS 30 HE1 0.05 0.06 -0.34 -0.04 7.75 7.48 2jx1A8 ARG 31 H 0.02 0.13 0.06 -0.55 8.46 8.11 2jx1A8 ARG 31 HA -0.05 0.16 0.73 -0.75 4.34 4.43 2jx1A8 ARG 31 HB2 -0.02 0.10 -0.15 -0.04 1.90 1.80 2jx1A8 ARG 31 HB3 -0.02 -0.11 -0.43 -0.04 1.80 1.19 2jx1A8 ARG 31 HG2 -0.04 -0.19 -0.54 -0.04 1.67 0.86 2jx1A8 ARG 31 HG3 -0.03 0.10 -0.13 -0.04 1.67 1.57 2jx1A8 ARG 31 HD2 -0.03 -0.04 -0.10 -0.04 3.22 3.00 2jx1A8 ARG 31 HD3 -0.04 0.15 -0.60 -0.04 3.22 2.70 2jx1A8 SER 32 H 0.16 0.12 -0.06 -0.55 8.46 8.14 2jx1A8 SER 32 HA 0.03 0.28 0.73 -0.75 4.49 4.77 2jx1A8 SER 32 HB2 -0.00 -0.11 0.11 -0.04 3.95 3.90 2jx1A8 SER 32 HB3 -0.00 0.22 -0.08 -0.04 3.93 4.02 2jx1A8 LEU 33 H 0.01 0.24 0.09 -0.55 8.37 8.16 2jx1A8 LEU 33 HA 0.02 0.14 0.46 -0.75 4.35 4.21 2jx1A8 LEU 33 HB2 0.00 0.04 0.12 -0.04 1.64 1.76 2jx1A8 LEU 33 HB3 -0.00 0.00 0.22 -0.04 1.64 1.82 2jx1A8 LEU 33 HG 0.01 0.00 0.04 -0.04 1.64 1.65 2jx1A8 LEU 33 HD13 0.00 0.02 0.03 -0.04 0.93 0.94 2jx1A8 LEU 33 HD23 0.02 0.00 -0.04 -0.04 0.89 0.83 2jx1A8 SER 34 H -0.04 0.10 -1.05 -0.55 8.46 6.93 2jx1A8 SER 34 HA -0.01 0.14 0.60 -0.75 4.49 4.46 2jx1A8 SER 34 HB2 -0.11 -0.05 0.01 -0.04 3.95 3.76 2jx1A8 SER 34 HB3 -0.13 0.04 0.12 -0.04 3.93 3.92 2jx1A8 GLY 35 H -0.05 0.41 -0.03 -0.55 8.43 8.22 2jx1A8 GLY 35 HA2 -0.14 0.06 0.27 -0.51 4.01 3.69 2jx1A8 GLY 35 HA3 -0.22 -0.01 0.51 -0.51 4.01 3.78 2jx1A8 CYS 36 H -0.09 0.11 -0.09 -0.55 8.50 7.88 2jx1A8 CYS 36 HA -0.04 0.21 0.45 -0.75 4.58 4.44 2jx1A8 CYS 36 HB2 0.01 -0.02 -0.01 -0.04 2.97 2.91 2jx1A8 CYS 36 HB3 0.09 0.03 -0.20 -0.04 2.97 2.84 2jx1A8 PRO 37 HA -0.01 0.08 0.32 -0.51 4.44 4.32 2jx1A8 PRO 37 HB2 0.04 0.05 -0.05 -0.04 2.28 2.27 2jx1A8 PRO 37 HB3 0.03 0.04 -0.05 -0.04 2.02 2.00 2jx1A8 PRO 37 HG2 0.11 -0.06 0.08 -0.04 2.03 2.13 2jx1A8 PRO 37 HG3 0.15 0.17 0.04 -0.04 2.03 2.35 2jx1A8 PRO 37 HD2 0.30 -0.00 0.13 -0.04 3.68 4.06 2jx1A8 PRO 37 HD3 0.10 0.30 0.07 -0.04 3.65 4.07 2jx1A8 ARG 38 H 0.07 0.06 -0.30 -0.55 8.46 7.73 2jx1A8 ARG 38 HA 0.02 0.22 0.76 -0.75 4.34 4.58 2jx1A8 ARG 38 HB2 0.04 -0.22 0.20 -0.04 1.90 1.87 2jx1A8 ARG 38 HB3 0.02 0.24 0.04 -0.04 1.80 2.06 2jx1A8 ARG 38 HG2 0.02 0.10 0.07 -0.04 1.67 1.82 2jx1A8 ARG 38 HG3 0.02 0.07 -0.08 -0.04 1.67 1.64 2jx1A8 ARG 38 HD2 0.05 -0.13 0.10 -0.04 3.22 3.20 2jx1A8 ARG 38 HD3 0.02 -0.02 0.09 -0.04 3.22 3.27 2jx1A8 ALA 39 H 0.01 0.42 -0.28 -0.55 8.40 8.00 2jx1A8 ALA 39 HA 0.01 0.19 0.64 -0.75 4.34 4.43 2jx1A8 ALA 39 HB3 -0.00 0.04 -0.07 -0.04 1.41 1.34