============================================================================= 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 -2.113 -0.944 5.868 -99.200 -91.000 TYR 19 0.840 -5.386 0.374 2.539 -99.200 -91.000 HIS 22 0.900 -2.318 -5.155 1.507 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jx1A4 ASP 9 HA 0.01 -0.06 0.18 -0.75 4.63 4.00 2jx1A4 ASP 9 HB2 0.01 -0.06 0.10 -0.04 2.71 2.72 2jx1A4 ASP 9 HB3 0.01 0.24 0.03 -0.04 2.70 2.94 2jx1A4 LEU 10 H 0.00 0.08 0.13 -0.55 8.37 8.04 2jx1A4 LEU 10 HA 0.00 0.17 0.73 -0.75 4.35 4.50 2jx1A4 LEU 10 HB2 -0.00 -0.00 0.05 -0.04 1.64 1.65 2jx1A4 LEU 10 HB3 -0.00 0.00 0.11 -0.04 1.64 1.71 2jx1A4 LEU 10 HG 0.00 -0.05 -0.01 -0.04 1.64 1.54 2jx1A4 LEU 10 HD13 0.00 -0.00 0.00 -0.04 0.93 0.89 2jx1A4 LEU 10 HD23 0.00 0.02 -0.05 -0.04 0.89 0.82 2jx1A4 LYS 11 H 0.00 0.12 -0.02 -0.55 8.42 7.96 2jx1A4 LYS 11 HA -0.01 0.09 0.49 -0.75 4.32 4.13 2jx1A4 LYS 11 HB2 -0.01 -0.04 -0.36 -0.04 1.87 1.42 2jx1A4 LYS 11 HB3 -0.01 0.04 -0.17 -0.04 1.79 1.62 2jx1A4 LYS 11 HG2 -0.03 0.04 0.12 -0.04 1.46 1.54 2jx1A4 LYS 11 HG3 -0.02 -0.04 0.01 -0.04 1.46 1.37 2jx1A4 LYS 11 HD2 -0.01 -0.03 -0.06 -0.04 1.69 1.55 2jx1A4 LYS 11 HD3 -0.03 0.05 -0.06 -0.04 1.68 1.60 2jx1A4 LYS 11 HE2 -0.01 -0.10 -0.01 -0.04 2.99 2.83 2jx1A4 LYS 11 HE3 -0.01 -0.12 -0.13 -0.04 2.99 2.69 2jx1A4 CYS 12 H -0.01 0.17 -0.08 -0.55 8.50 8.03 2jx1A4 CYS 12 HA 0.03 0.04 0.15 -0.75 4.58 4.04 2jx1A4 CYS 12 HB2 0.03 0.09 -0.10 -0.04 2.97 2.94 2jx1A4 CYS 12 HB3 0.07 -0.05 -0.22 -0.04 2.97 2.73 2jx1A4 PRO 13 HA 0.00 0.11 0.29 -0.51 4.44 4.33 2jx1A4 PRO 13 HB2 0.00 0.01 -0.05 -0.04 2.28 2.20 2jx1A4 PRO 13 HB3 0.00 0.05 0.10 -0.04 2.02 2.13 2jx1A4 PRO 13 HG2 0.01 -0.04 0.03 -0.04 2.03 1.99 2jx1A4 PRO 13 HG3 0.01 0.05 0.08 -0.04 2.03 2.12 2jx1A4 PRO 13 HD2 0.02 -0.08 0.07 -0.04 3.68 3.65 2jx1A4 PRO 13 HD3 0.01 0.27 0.18 -0.04 3.65 4.07 2jx1A4 THR 14 H 0.01 -0.03 -0.50 -0.55 8.28 7.21 2jx1A4 THR 14 HA 0.01 0.07 0.41 -0.75 4.39 4.12 2jx1A4 THR 14 HB 0.01 -0.01 0.01 -0.04 4.32 4.29 2jx1A4 THR 14 HG23 0.01 -0.01 0.02 -0.04 1.22 1.20 2jx1A4 PRO 15 HA 0.00 0.16 0.37 -0.51 4.44 4.45 2jx1A4 PRO 15 HB2 0.00 -0.03 0.03 -0.04 2.28 2.24 2jx1A4 PRO 15 HB3 0.00 0.04 0.10 -0.04 2.02 2.12 2jx1A4 PRO 15 HG2 0.00 -0.01 0.10 -0.04 2.03 2.08 2jx1A4 PRO 15 HG3 0.00 0.11 0.14 -0.04 2.03 2.24 2jx1A4 PRO 15 HD2 0.00 -0.03 0.22 -0.04 3.68 3.83 2jx1A4 PRO 15 HD3 0.00 0.29 0.34 -0.04 3.65 4.24 2jx1A4 GLY 16 H 0.00 0.03 -0.22 -0.55 8.43 7.70 2jx1A4 GLY 16 HA2 0.00 0.14 0.42 -0.51 4.01 4.05 2jx1A4 GLY 16 HA3 0.00 -0.07 0.19 -0.51 4.01 3.63 2jx1A4 CYS 17 H 0.00 0.28 -0.66 -0.55 8.50 7.58 2jx1A4 CYS 17 HA 0.01 0.01 0.81 -0.75 4.58 4.65 2jx1A4 CYS 17 HB2 0.03 0.13 0.05 -0.04 2.97 3.13 2jx1A4 CYS 17 HB3 0.02 0.13 0.02 -0.04 2.97 3.10 2jx1A4 ASP 18 H -0.02 0.06 0.21 -0.55 8.40 8.11 2jx1A4 ASP 18 HA -0.03 0.27 0.79 -0.75 4.63 4.91 2jx1A4 ASP 18 HB2 -0.03 0.03 0.10 -0.04 2.71 2.78 2jx1A4 ASP 18 HB3 -0.02 0.06 0.05 -0.04 2.70 2.76 2jx1A4 GLY 19 H -0.09 -0.06 0.09 -0.55 8.43 7.82 2jx1A4 GLY 19 HA2 -0.58 -0.04 0.29 -0.51 4.01 3.17 2jx1A4 GLY 19 HA3 -0.24 0.29 0.76 -0.51 4.01 4.30 2jx1A4 SER 20 H -0.10 -0.02 -0.04 -0.55 8.46 7.76 2jx1A4 SER 20 HA -0.06 0.23 1.14 -0.75 4.49 5.05 2jx1A4 SER 20 HB2 -0.01 -0.05 0.12 -0.04 3.95 3.97 2jx1A4 SER 20 HB3 -0.01 0.08 0.11 -0.04 3.93 4.08 2jx1A4 GLY 21 H 0.08 0.35 -0.11 -0.55 8.43 8.21 2jx1A4 GLY 21 HA2 0.12 0.10 0.32 -0.51 4.01 4.04 2jx1A4 GLY 21 HA3 0.11 0.16 0.95 -0.51 4.01 4.71 2jx1A4 HIS 22 H 0.17 0.31 0.21 -0.55 8.41 8.55 2jx1A4 HIS 22 HA 0.07 0.36 0.48 -0.75 4.63 4.79 2jx1A4 HIS 22 HB2 0.19 0.25 -0.32 -0.04 3.26 3.34 2jx1A4 HIS 22 HB3 0.10 -0.27 -0.01 -0.04 3.20 2.97 2jx1A4 HIS 22 HD2 -0.35 0.31 0.22 -0.04 6.97 7.10 2jx1A4 HIS 22 HE1 0.09 0.06 -0.02 -0.04 7.75 7.84 2jx1A4 ILE 23 H -0.71 0.18 0.11 -0.55 8.25 7.28 2jx1A4 ILE 23 HA -0.07 0.21 0.58 -0.75 4.18 4.15 2jx1A4 ILE 23 HB -0.28 -0.11 0.10 -0.04 1.89 1.56 2jx1A4 ILE 23 HG12 -0.23 -0.01 -0.39 -0.04 1.49 0.82 2jx1A4 ILE 23 HG13 -0.15 -0.01 -0.16 -0.04 1.21 0.85 2jx1A4 ILE 23 HG23 -0.07 0.03 -0.10 -0.04 0.93 0.74 2jx1A4 ILE 23 HD13 -0.05 0.10 -0.22 -0.04 0.88 0.67 2jx1A4 THR 24 H -0.30 0.03 0.08 -0.55 8.28 7.53 2jx1A4 THR 24 HA 0.01 0.17 0.45 -0.75 4.39 4.26 2jx1A4 THR 24 HB 0.14 0.04 -0.13 -0.04 4.32 4.33 2jx1A4 THR 24 HG23 0.03 0.02 0.01 -0.04 1.22 1.24 2jx1A4 GLY 25 H 0.27 -0.14 -0.37 -0.55 8.43 7.64 2jx1A4 GLY 25 HA2 0.16 0.06 0.16 -0.51 4.01 3.88 2jx1A4 GLY 25 HA3 0.09 0.24 0.63 -0.51 4.01 4.46 2jx1A4 ASN 26 H 0.44 -0.07 0.01 -0.55 8.53 8.36 2jx1A4 ASN 26 HA -0.02 0.28 0.80 -0.75 4.76 5.06 2jx1A4 ASN 26 HB2 0.11 -0.00 -0.15 -0.04 2.88 2.80 2jx1A4 ASN 26 HB3 0.06 -0.02 -0.02 -0.04 2.79 2.76 2jx1A4 ASN 26 HD21 0.04 -0.03 -0.01 -0.04 7.03 6.99 2jx1A4 ASN 26 HD22 -0.05 0.01 0.01 -0.04 7.74 7.67 2jx1A4 TYR 27 H 0.08 0.06 -0.11 -0.55 8.29 7.78 2jx1A4 TYR 27 HA -0.11 0.18 0.83 -0.75 4.56 4.70 2jx1A4 TYR 27 HB2 -0.60 -0.09 -0.05 -0.04 3.06 2.28 2jx1A4 TYR 27 HB3 -0.02 0.07 -0.15 -0.04 2.98 2.84 2jx1A4 TYR 27 HD2 -0.56 -0.06 -0.13 -0.04 7.15 6.37 2jx1A4 TYR 27 HE2 -0.09 -0.02 0.00 -0.04 6.85 6.69 2jx1A4 ALA 28 H 0.07 0.14 0.17 -0.55 8.40 8.24 2jx1A4 ALA 28 HA 0.08 0.17 0.88 -0.75 4.34 4.71 2jx1A4 ALA 28 HB3 0.02 0.02 0.07 -0.04 1.41 1.48 2jx1A4 SER 29 H 0.16 0.07 0.21 -0.55 8.46 8.35 2jx1A4 SER 29 HA 0.00 0.22 0.89 -0.75 4.49 4.84 2jx1A4 SER 29 HB2 0.04 -0.08 0.05 -0.04 3.95 3.92 2jx1A4 SER 29 HB3 -0.00 0.10 0.08 -0.04 3.93 4.07 2jx1A4 HIS 30 H -0.27 0.91 0.38 -0.55 8.41 8.89 2jx1A4 HIS 30 HA 0.01 0.10 0.64 -0.75 4.63 4.63 2jx1A4 HIS 30 HB2 -0.15 -0.12 0.06 -0.04 3.26 3.01 2jx1A4 HIS 30 HB3 -0.21 0.06 -0.11 -0.04 3.20 2.89 2jx1A4 HIS 30 HD2 -0.04 -0.06 -0.20 -0.04 6.97 6.63 2jx1A4 HIS 30 HE1 0.07 -0.01 -0.34 -0.04 7.75 7.42 2jx1A4 ARG 31 H 0.07 0.16 0.01 -0.55 8.46 8.15 2jx1A4 ARG 31 HA -0.02 0.15 0.81 -0.75 4.34 4.52 2jx1A4 ARG 31 HB2 0.02 0.10 -0.05 -0.04 1.90 1.93 2jx1A4 ARG 31 HB3 0.00 -0.05 -0.55 -0.04 1.80 1.16 2jx1A4 ARG 31 HG2 0.00 -0.18 -0.42 -0.04 1.67 1.03 2jx1A4 ARG 31 HG3 0.00 0.05 -0.10 -0.04 1.67 1.57 2jx1A4 ARG 31 HD2 -0.02 0.04 0.03 -0.04 3.22 3.23 2jx1A4 ARG 31 HD3 -0.03 -0.08 0.04 -0.04 3.22 3.11 2jx1A4 SER 32 H 0.23 0.23 -0.18 -0.55 8.46 8.19 2jx1A4 SER 32 HA 0.04 0.23 0.48 -0.75 4.49 4.48 2jx1A4 SER 32 HB2 0.00 -0.14 0.12 -0.04 3.95 3.89 2jx1A4 SER 32 HB3 0.02 0.29 -0.06 -0.04 3.93 4.14 2jx1A4 LEU 33 H 0.00 0.25 0.09 -0.55 8.37 8.17 2jx1A4 LEU 33 HA 0.00 0.12 0.49 -0.75 4.35 4.21 2jx1A4 LEU 33 HB2 -0.02 0.05 0.12 -0.04 1.64 1.76 2jx1A4 LEU 33 HB3 -0.02 0.00 0.22 -0.04 1.64 1.80 2jx1A4 LEU 33 HG 0.00 -0.00 0.04 -0.04 1.64 1.64 2jx1A4 LEU 33 HD13 -0.00 0.02 0.03 -0.04 0.93 0.94 2jx1A4 LEU 33 HD23 0.01 0.01 -0.03 -0.04 0.89 0.84 2jx1A4 SER 34 H -0.10 0.11 -1.04 -0.55 8.46 6.88 2jx1A4 SER 34 HA -0.11 0.14 0.56 -0.75 4.49 4.32 2jx1A4 SER 34 HB2 -0.19 -0.05 -0.00 -0.04 3.95 3.67 2jx1A4 SER 34 HB3 -0.37 0.05 0.12 -0.04 3.93 3.69 2jx1A4 GLY 35 H -0.14 0.44 -0.06 -0.55 8.43 8.12 2jx1A4 GLY 35 HA2 -0.23 0.05 0.25 -0.51 4.01 3.57 2jx1A4 GLY 35 HA3 -0.42 0.01 0.52 -0.51 4.01 3.61 2jx1A4 CYS 36 H -0.10 0.10 -0.11 -0.55 8.50 7.84 2jx1A4 CYS 36 HA 0.23 0.18 0.31 -0.75 4.58 4.55 2jx1A4 CYS 36 HB2 0.01 -0.02 -0.02 -0.04 2.97 2.91 2jx1A4 CYS 36 HB3 0.07 0.05 -0.22 -0.04 2.97 2.83 2jx1A4 PRO 37 HA 0.00 0.07 0.23 -0.51 4.44 4.23 2jx1A4 PRO 37 HB2 0.04 0.06 -0.06 -0.04 2.28 2.28 2jx1A4 PRO 37 HB3 0.06 0.05 -0.06 -0.04 2.02 2.03 2jx1A4 PRO 37 HG2 0.07 -0.05 -0.01 -0.04 2.03 1.99 2jx1A4 PRO 37 HG3 0.13 0.14 -0.23 -0.04 2.03 2.03 2jx1A4 PRO 37 HD2 0.26 -0.01 0.05 -0.04 3.68 3.94 2jx1A4 PRO 37 HD3 0.29 0.35 -0.06 -0.04 3.65 4.19 2jx1A4 ARG 38 H 0.05 0.04 -0.47 -0.55 8.46 7.53 2jx1A4 ARG 38 HA 0.01 0.21 0.83 -0.75 4.34 4.63 2jx1A4 ARG 38 HB2 0.02 -0.15 0.13 -0.04 1.90 1.86 2jx1A4 ARG 38 HB3 0.01 0.10 -0.05 -0.04 1.80 1.82 2jx1A4 ARG 38 HG2 0.01 0.05 -0.00 -0.04 1.67 1.68 2jx1A4 ARG 38 HG3 0.01 0.13 -0.25 -0.04 1.67 1.52 2jx1A4 ARG 38 HD2 0.03 -0.17 -0.06 -0.04 3.22 2.97 2jx1A4 ARG 38 HD3 0.01 -0.00 0.05 -0.04 3.22 3.24 2jx1A4 ALA 39 H 0.00 0.32 -0.16 -0.55 8.40 8.01 2jx1A4 ALA 39 HA 0.01 0.18 0.63 -0.75 4.34 4.40 2jx1A4 ALA 39 HB3 -0.00 0.02 -0.08 -0.04 1.41 1.31