============================================================================= 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 -3.074 -2.046 5.903 -99.200 -91.000 TYR 19 0.840 -5.874 -0.037 2.246 -99.200 -91.000 HIS 22 0.900 -1.492 -8.265 2.470 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jx1A9 ASP 9 HA -0.01 -0.05 0.19 -0.75 4.63 4.00 2jx1A9 ASP 9 HB2 -0.01 -0.04 0.09 -0.04 2.71 2.71 2jx1A9 ASP 9 HB3 -0.02 0.13 -0.01 -0.04 2.70 2.76 2jx1A9 LEU 10 H -0.02 0.09 0.13 -0.55 8.37 8.03 2jx1A9 LEU 10 HA -0.02 0.21 0.86 -0.75 4.35 4.64 2jx1A9 LEU 10 HB2 -0.02 -0.01 0.05 -0.04 1.64 1.62 2jx1A9 LEU 10 HB3 -0.02 0.00 0.14 -0.04 1.64 1.72 2jx1A9 LEU 10 HG -0.01 -0.05 -0.10 -0.04 1.64 1.43 2jx1A9 LEU 10 HD13 -0.01 -0.01 -0.00 -0.04 0.93 0.87 2jx1A9 LEU 10 HD23 -0.01 0.03 -0.05 -0.04 0.89 0.82 2jx1A9 LYS 11 H -0.02 0.09 0.04 -0.55 8.42 7.97 2jx1A9 LYS 11 HA -0.06 0.13 0.61 -0.75 4.32 4.24 2jx1A9 LYS 11 HB2 -0.03 -0.06 -0.30 -0.04 1.87 1.43 2jx1A9 LYS 11 HB3 -0.03 0.03 -0.14 -0.04 1.79 1.60 2jx1A9 LYS 11 HG2 -0.08 0.02 0.18 -0.04 1.46 1.54 2jx1A9 LYS 11 HG3 -0.04 -0.03 0.03 -0.04 1.46 1.37 2jx1A9 LYS 11 HD2 -0.05 -0.07 -0.05 -0.04 1.69 1.48 2jx1A9 LYS 11 HD3 -0.06 0.15 -0.18 -0.04 1.68 1.55 2jx1A9 LYS 11 HE2 -0.02 -0.08 -0.00 -0.04 2.99 2.84 2jx1A9 LYS 11 HE3 -0.02 -0.14 -0.13 -0.04 2.99 2.66 2jx1A9 CYS 12 H -0.08 0.14 -0.03 -0.55 8.50 7.99 2jx1A9 CYS 12 HA -0.00 0.14 0.19 -0.75 4.58 4.15 2jx1A9 CYS 12 HB2 0.05 0.04 -0.14 -0.04 2.97 2.87 2jx1A9 CYS 12 HB3 0.07 -0.12 -0.26 -0.04 2.97 2.62 2jx1A9 PRO 13 HA -0.00 0.11 0.33 -0.51 4.44 4.37 2jx1A9 PRO 13 HB2 0.00 -0.04 -0.02 -0.04 2.28 2.18 2jx1A9 PRO 13 HB3 0.00 0.03 0.10 -0.04 2.02 2.11 2jx1A9 PRO 13 HG2 0.00 -0.04 0.10 -0.04 2.03 2.06 2jx1A9 PRO 13 HG3 -0.00 0.11 0.13 -0.04 2.03 2.23 2jx1A9 PRO 13 HD2 0.01 -0.10 0.18 -0.04 3.68 3.73 2jx1A9 PRO 13 HD3 -0.00 0.33 0.29 -0.04 3.65 4.22 2jx1A9 THR 14 H 0.02 -0.03 -0.42 -0.55 8.28 7.30 2jx1A9 THR 14 HA 0.01 0.08 0.38 -0.75 4.39 4.11 2jx1A9 THR 14 HB 0.03 -0.07 -0.09 -0.04 4.32 4.15 2jx1A9 THR 14 HG23 0.01 0.01 -0.01 -0.04 1.22 1.18 2jx1A9 PRO 15 HA 0.01 0.17 0.38 -0.51 4.44 4.49 2jx1A9 PRO 15 HB2 0.01 -0.02 -0.02 -0.04 2.28 2.21 2jx1A9 PRO 15 HB3 0.00 0.04 0.11 -0.04 2.02 2.13 2jx1A9 PRO 15 HG2 0.00 -0.01 0.09 -0.04 2.03 2.07 2jx1A9 PRO 15 HG3 0.00 0.12 0.13 -0.04 2.03 2.24 2jx1A9 PRO 15 HD2 0.01 -0.00 0.20 -0.04 3.68 3.85 2jx1A9 PRO 15 HD3 0.01 0.25 0.30 -0.04 3.65 4.16 2jx1A9 GLY 16 H 0.01 0.04 -0.38 -0.55 8.43 7.56 2jx1A9 GLY 16 HA2 0.01 0.16 0.57 -0.51 4.01 4.24 2jx1A9 GLY 16 HA3 0.01 -0.02 0.25 -0.51 4.01 3.74 2jx1A9 CYS 17 H 0.04 0.46 -0.62 -0.55 8.50 7.83 2jx1A9 CYS 17 HA 0.12 0.08 0.93 -0.75 4.58 4.97 2jx1A9 CYS 17 HB2 0.10 0.20 0.02 -0.04 2.97 3.25 2jx1A9 CYS 17 HB3 0.41 -0.08 -0.09 -0.04 2.97 3.16 2jx1A9 ASP 18 H 0.11 0.12 0.11 -0.55 8.40 8.19 2jx1A9 ASP 18 HA 0.00 0.18 0.48 -0.75 4.63 4.54 2jx1A9 ASP 18 HB2 0.01 0.03 0.04 -0.04 2.71 2.75 2jx1A9 ASP 18 HB3 0.03 0.04 0.07 -0.04 2.70 2.80 2jx1A9 GLY 19 H -0.06 -0.04 0.04 -0.55 8.43 7.82 2jx1A9 GLY 19 HA2 -0.78 0.11 0.25 -0.51 4.01 3.07 2jx1A9 GLY 19 HA3 -0.22 0.24 0.95 -0.51 4.01 4.47 2jx1A9 SER 20 H 0.01 -0.05 0.16 -0.55 8.46 8.04 2jx1A9 SER 20 HA 0.01 0.19 1.08 -0.75 4.49 5.02 2jx1A9 SER 20 HB2 0.05 -0.02 0.02 -0.04 3.95 3.96 2jx1A9 SER 20 HB3 0.03 0.05 0.13 -0.04 3.93 4.09 2jx1A9 GLY 21 H 0.11 0.41 0.29 -0.55 8.43 8.69 2jx1A9 GLY 21 HA2 0.12 0.10 0.37 -0.51 4.01 4.10 2jx1A9 GLY 21 HA3 0.12 0.13 0.58 -0.51 4.01 4.32 2jx1A9 HIS 22 H 0.14 0.30 0.18 -0.55 8.41 8.49 2jx1A9 HIS 22 HA 0.03 0.26 0.66 -0.75 4.63 4.83 2jx1A9 HIS 22 HB2 0.15 0.10 -0.41 -0.04 3.26 3.06 2jx1A9 HIS 22 HB3 0.10 -0.04 -0.04 -0.04 3.20 3.18 2jx1A9 HIS 22 HD2 0.07 0.08 0.10 -0.04 6.97 7.17 2jx1A9 HIS 22 HE1 0.18 0.06 0.05 -0.04 7.75 8.00 2jx1A9 ILE 23 H -0.81 0.27 0.13 -0.55 8.25 7.29 2jx1A9 ILE 23 HA -0.10 0.20 0.58 -0.75 4.18 4.10 2jx1A9 ILE 23 HB -0.32 -0.13 0.11 -0.04 1.89 1.52 2jx1A9 ILE 23 HG12 -0.23 -0.02 -0.59 -0.04 1.49 0.61 2jx1A9 ILE 23 HG13 -0.15 0.02 -0.23 -0.04 1.21 0.81 2jx1A9 ILE 23 HG23 -0.08 0.02 -0.16 -0.04 0.93 0.67 2jx1A9 ILE 23 HD13 -0.09 0.04 -0.06 -0.04 0.88 0.73 2jx1A9 THR 24 H -0.22 0.05 0.11 -0.55 8.28 7.67 2jx1A9 THR 24 HA 0.04 0.17 0.45 -0.75 4.39 4.29 2jx1A9 THR 24 HB 0.20 -0.04 -0.07 -0.04 4.32 4.37 2jx1A9 THR 24 HG23 0.05 0.03 0.03 -0.04 1.22 1.29 2jx1A9 GLY 25 H 0.66 -0.10 -0.28 -0.55 8.43 8.16 2jx1A9 GLY 25 HA2 0.19 0.09 0.18 -0.51 4.01 3.96 2jx1A9 GLY 25 HA3 0.10 0.25 0.62 -0.51 4.01 4.47 2jx1A9 ASN 26 H 0.23 -0.07 -0.05 -0.55 8.53 8.09 2jx1A9 ASN 26 HA -0.13 0.21 0.55 -0.75 4.76 4.64 2jx1A9 ASN 26 HB2 0.01 -0.07 0.00 -0.04 2.88 2.79 2jx1A9 ASN 26 HB3 -0.42 0.01 -0.07 -0.04 2.79 2.28 2jx1A9 ASN 26 HD21 -0.28 -0.02 -0.02 -0.04 7.03 6.67 2jx1A9 ASN 26 HD22 -0.14 0.01 0.00 -0.04 7.74 7.57 2jx1A9 TYR 27 H -0.21 -0.03 -0.23 -0.55 8.29 7.27 2jx1A9 TYR 27 HA -0.13 0.23 0.75 -0.75 4.56 4.66 2jx1A9 TYR 27 HB2 -0.51 -0.05 -0.16 -0.04 3.06 2.30 2jx1A9 TYR 27 HB3 -0.13 0.01 -0.13 -0.04 2.98 2.69 2jx1A9 TYR 27 HD2 -0.65 -0.07 -0.06 -0.04 7.15 6.33 2jx1A9 TYR 27 HE2 -0.04 0.00 -0.04 -0.04 6.85 6.72 2jx1A9 ALA 28 H 0.08 0.19 0.07 -0.55 8.40 8.20 2jx1A9 ALA 28 HA 0.06 0.17 0.68 -0.75 4.34 4.50 2jx1A9 ALA 28 HB3 0.03 0.03 0.05 -0.04 1.41 1.48 2jx1A9 SER 29 H 0.10 0.05 -0.13 -0.55 8.46 7.93 2jx1A9 SER 29 HA 0.09 -0.13 0.63 -0.75 4.49 4.33 2jx1A9 SER 29 HB2 0.00 -0.07 0.12 -0.04 3.95 3.96 2jx1A9 SER 29 HB3 -0.04 0.63 0.32 -0.04 3.93 4.80 2jx1A9 HIS 30 H 0.26 0.47 -0.16 -0.55 8.41 8.44 2jx1A9 HIS 30 HA -0.09 -0.01 0.41 -0.75 4.63 4.18 2jx1A9 HIS 30 HB2 0.03 -0.08 -0.09 -0.04 3.26 3.08 2jx1A9 HIS 30 HB3 0.17 0.16 0.12 -0.04 3.20 3.61 2jx1A9 HIS 30 HD2 -0.01 0.04 -0.22 -0.04 6.97 6.74 2jx1A9 HIS 30 HE1 0.01 -0.04 0.11 -0.04 7.75 7.79 2jx1A9 ARG 31 H -0.07 0.05 0.10 -0.55 8.46 7.98 2jx1A9 ARG 31 HA -0.16 0.12 0.69 -0.75 4.34 4.25 2jx1A9 ARG 31 HB2 -0.10 -0.04 -0.06 -0.04 1.90 1.66 2jx1A9 ARG 31 HB3 -0.07 0.01 -0.10 -0.04 1.80 1.61 2jx1A9 ARG 31 HG2 -0.11 0.14 -0.59 -0.04 1.67 1.08 2jx1A9 ARG 31 HG3 -0.06 -0.01 -0.10 -0.04 1.67 1.46 2jx1A9 ARG 31 HD2 -0.07 0.36 0.08 -0.04 3.22 3.55 2jx1A9 ARG 31 HD3 -0.12 -0.28 0.17 -0.04 3.22 2.95 2jx1A9 SER 32 H 0.06 0.17 0.04 -0.55 8.46 8.18 2jx1A9 SER 32 HA 0.01 0.15 0.45 -0.75 4.49 4.35 2jx1A9 SER 32 HB2 -0.01 -0.19 0.16 -0.04 3.95 3.87 2jx1A9 SER 32 HB3 -0.02 0.32 0.04 -0.04 3.93 4.22 2jx1A9 LEU 33 H 0.01 0.27 0.11 -0.55 8.37 8.21 2jx1A9 LEU 33 HA 0.01 0.12 0.47 -0.75 4.35 4.19 2jx1A9 LEU 33 HB2 0.00 0.05 0.07 -0.04 1.64 1.72 2jx1A9 LEU 33 HB3 -0.00 0.02 0.19 -0.04 1.64 1.81 2jx1A9 LEU 33 HG 0.01 -0.01 0.08 -0.04 1.64 1.68 2jx1A9 LEU 33 HD13 0.00 0.02 0.03 -0.04 0.93 0.94 2jx1A9 LEU 33 HD23 0.01 0.00 -0.05 -0.04 0.89 0.81 2jx1A9 SER 34 H 0.00 -0.01 -0.90 -0.55 8.46 7.00 2jx1A9 SER 34 HA 0.03 0.15 0.51 -0.75 4.49 4.43 2jx1A9 SER 34 HB2 -0.05 -0.05 0.01 -0.04 3.95 3.82 2jx1A9 SER 34 HB3 -0.03 0.03 0.15 -0.04 3.93 4.04 2jx1A9 GLY 35 H -0.02 0.53 -0.13 -0.55 8.43 8.26 2jx1A9 GLY 35 HA2 -0.15 0.07 0.29 -0.51 4.01 3.71 2jx1A9 GLY 35 HA3 -0.27 0.02 0.66 -0.51 4.01 3.91 2jx1A9 CYS 36 H -0.11 0.11 -0.01 -0.55 8.50 7.94 2jx1A9 CYS 36 HA -0.55 0.20 0.51 -0.75 4.58 3.98 2jx1A9 CYS 36 HB2 -0.12 -0.02 -0.11 -0.04 2.97 2.67 2jx1A9 CYS 36 HB3 -0.21 0.05 -0.10 -0.04 2.97 2.67 2jx1A9 PRO 37 HA -0.14 0.08 0.32 -0.51 4.44 4.20 2jx1A9 PRO 37 HB2 -0.07 0.05 -0.05 -0.04 2.28 2.18 2jx1A9 PRO 37 HB3 -0.09 0.03 -0.14 -0.04 2.02 1.77 2jx1A9 PRO 37 HG2 -0.16 0.02 0.01 -0.04 2.03 1.86 2jx1A9 PRO 37 HG3 -0.06 0.10 -0.16 -0.04 2.03 1.86 2jx1A9 PRO 37 HD2 -1.36 0.04 0.14 -0.04 3.68 2.46 2jx1A9 PRO 37 HD3 -0.46 0.26 0.11 -0.04 3.65 3.52 2jx1A9 ARG 38 H -0.20 0.06 -0.47 -0.55 8.46 7.30 2jx1A9 ARG 38 HA -0.05 0.23 0.87 -0.75 4.34 4.65 2jx1A9 ARG 38 HB2 -0.02 -0.05 0.16 -0.04 1.90 1.95 2jx1A9 ARG 38 HB3 -0.01 0.06 0.12 -0.04 1.80 1.93 2jx1A9 ARG 38 HG2 -0.00 0.02 0.01 -0.04 1.67 1.66 2jx1A9 ARG 38 HG3 -0.02 0.13 -0.25 -0.04 1.67 1.49 2jx1A9 ARG 38 HD2 0.01 -0.09 -0.00 -0.04 3.22 3.10 2jx1A9 ARG 38 HD3 0.04 0.00 0.03 -0.04 3.22 3.25 2jx1A9 ALA 39 H -0.06 0.30 -0.28 -0.55 8.40 7.82 2jx1A9 ALA 39 HA -0.03 0.19 0.60 -0.75 4.34 4.35 2jx1A9 ALA 39 HB3 -0.05 0.02 -0.00 -0.04 1.41 1.34