============================================================================= 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 -2.551 -0.989 5.798 -99.200 -91.000 TYR 19 0.840 -5.270 0.641 1.580 -99.200 -91.000 HIS 22 0.900 -2.153 -5.084 1.172 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jx1A3 ASP 9 HA 0.01 -0.04 0.16 -0.75 4.63 4.00 2jx1A3 ASP 9 HB2 0.02 -0.04 0.03 -0.04 2.71 2.68 2jx1A3 ASP 9 HB3 0.02 0.03 -0.07 -0.04 2.70 2.65 2jx1A3 LEU 10 H 0.01 0.05 0.15 -0.55 8.37 8.04 2jx1A3 LEU 10 HA 0.01 0.21 0.92 -0.75 4.35 4.73 2jx1A3 LEU 10 HB2 0.01 0.00 0.08 -0.04 1.64 1.69 2jx1A3 LEU 10 HB3 0.00 0.00 0.06 -0.04 1.64 1.67 2jx1A3 LEU 10 HG 0.01 -0.06 -0.16 -0.04 1.64 1.39 2jx1A3 LEU 10 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.88 2jx1A3 LEU 10 HD23 0.00 0.03 -0.04 -0.04 0.89 0.85 2jx1A3 LYS 11 H 0.01 0.06 0.19 -0.55 8.42 8.13 2jx1A3 LYS 11 HA 0.01 0.08 0.49 -0.75 4.32 4.14 2jx1A3 LYS 11 HB2 0.00 0.00 -0.39 -0.04 1.87 1.45 2jx1A3 LYS 11 HB3 0.01 0.05 -0.13 -0.04 1.79 1.67 2jx1A3 LYS 11 HG2 -0.01 -0.01 0.20 -0.04 1.46 1.61 2jx1A3 LYS 11 HG3 -0.01 -0.03 0.06 -0.04 1.46 1.45 2jx1A3 LYS 11 HD2 0.01 -0.05 -0.03 -0.04 1.69 1.57 2jx1A3 LYS 11 HD3 -0.01 0.11 -0.11 -0.04 1.68 1.62 2jx1A3 LYS 11 HE2 -0.00 -0.09 0.01 -0.04 2.99 2.87 2jx1A3 LYS 11 HE3 0.00 -0.12 -0.10 -0.04 2.99 2.73 2jx1A3 CYS 12 H 0.02 0.16 0.03 -0.55 8.50 8.17 2jx1A3 CYS 12 HA 0.05 0.17 0.10 -0.75 4.58 4.14 2jx1A3 CYS 12 HB2 0.05 0.08 -0.11 -0.04 2.97 2.95 2jx1A3 CYS 12 HB3 0.09 -0.07 -0.21 -0.04 2.97 2.74 2jx1A3 PRO 13 HA 0.01 0.12 0.32 -0.51 4.44 4.38 2jx1A3 PRO 13 HB2 0.01 0.01 -0.01 -0.04 2.28 2.24 2jx1A3 PRO 13 HB3 0.01 0.05 0.13 -0.04 2.02 2.16 2jx1A3 PRO 13 HG2 0.01 -0.03 0.02 -0.04 2.03 1.98 2jx1A3 PRO 13 HG3 0.01 0.03 0.09 -0.04 2.03 2.11 2jx1A3 PRO 13 HD2 0.03 -0.07 0.08 -0.04 3.68 3.68 2jx1A3 PRO 13 HD3 0.02 0.26 0.23 -0.04 3.65 4.11 2jx1A3 THR 14 H 0.02 -0.03 -0.59 -0.55 8.28 7.13 2jx1A3 THR 14 HA 0.01 0.11 0.52 -0.75 4.39 4.27 2jx1A3 THR 14 HB 0.02 -0.05 -0.02 -0.04 4.32 4.23 2jx1A3 THR 14 HG23 0.01 -0.00 0.01 -0.04 1.22 1.19 2jx1A3 PRO 15 HA 0.01 0.16 0.34 -0.51 4.44 4.44 2jx1A3 PRO 15 HB2 0.00 -0.02 0.00 -0.04 2.28 2.22 2jx1A3 PRO 15 HB3 0.00 0.04 0.08 -0.04 2.02 2.11 2jx1A3 PRO 15 HG2 0.00 -0.01 0.10 -0.04 2.03 2.08 2jx1A3 PRO 15 HG3 0.00 0.11 0.12 -0.04 2.03 2.23 2jx1A3 PRO 15 HD2 0.00 -0.03 0.22 -0.04 3.68 3.83 2jx1A3 PRO 15 HD3 0.01 0.37 0.42 -0.04 3.65 4.41 2jx1A3 GLY 16 H 0.01 0.05 -0.23 -0.55 8.43 7.71 2jx1A3 GLY 16 HA2 0.00 0.15 0.44 -0.51 4.01 4.09 2jx1A3 GLY 16 HA3 0.01 -0.06 0.18 -0.51 4.01 3.63 2jx1A3 CYS 17 H 0.01 0.25 -0.70 -0.55 8.50 7.52 2jx1A3 CYS 17 HA 0.02 0.01 0.76 -0.75 4.58 4.62 2jx1A3 CYS 17 HB2 0.04 0.15 0.05 -0.04 2.97 3.18 2jx1A3 CYS 17 HB3 0.03 0.15 0.04 -0.04 2.97 3.14 2jx1A3 ASP 18 H -0.00 0.08 0.20 -0.55 8.40 8.12 2jx1A3 ASP 18 HA -0.01 0.22 0.62 -0.75 4.63 4.70 2jx1A3 ASP 18 HB2 -0.02 0.04 0.09 -0.04 2.71 2.78 2jx1A3 ASP 18 HB3 -0.01 0.06 0.11 -0.04 2.70 2.82 2jx1A3 GLY 19 H -0.07 -0.01 0.07 -0.55 8.43 7.88 2jx1A3 GLY 19 HA2 -0.24 -0.03 0.29 -0.51 4.01 3.52 2jx1A3 GLY 19 HA3 -0.11 0.29 0.96 -0.51 4.01 4.64 2jx1A3 SER 20 H -0.10 0.01 0.06 -0.55 8.46 7.89 2jx1A3 SER 20 HA -0.12 0.17 1.18 -0.75 4.49 4.97 2jx1A3 SER 20 HB2 -0.02 -0.02 0.04 -0.04 3.95 3.90 2jx1A3 SER 20 HB3 -0.03 0.09 0.14 -0.04 3.93 4.09 2jx1A3 GLY 21 H 0.01 0.53 0.09 -0.55 8.43 8.52 2jx1A3 GLY 21 HA2 0.09 0.07 0.35 -0.51 4.01 4.01 2jx1A3 GLY 21 HA3 0.07 0.14 0.92 -0.51 4.01 4.63 2jx1A3 HIS 22 H 0.15 0.26 0.16 -0.55 8.41 8.44 2jx1A3 HIS 22 HA 0.13 0.36 0.55 -0.75 4.63 4.91 2jx1A3 HIS 22 HB2 0.18 0.40 -0.26 -0.04 3.26 3.55 2jx1A3 HIS 22 HB3 0.10 -0.17 0.04 -0.04 3.20 3.13 2jx1A3 HIS 22 HD2 -0.11 0.30 0.18 -0.04 6.97 7.29 2jx1A3 HIS 22 HE1 0.07 0.09 0.01 -0.04 7.75 7.88 2jx1A3 ILE 23 H -0.42 0.39 0.16 -0.55 8.25 7.83 2jx1A3 ILE 23 HA -0.06 0.15 0.45 -0.75 4.18 3.96 2jx1A3 ILE 23 HB -0.26 -0.14 0.11 -0.04 1.89 1.56 2jx1A3 ILE 23 HG12 -0.13 0.08 -0.48 -0.04 1.49 0.92 2jx1A3 ILE 23 HG13 -0.10 -0.03 -0.15 -0.04 1.21 0.89 2jx1A3 ILE 23 HG23 -0.07 0.02 -0.12 -0.04 0.93 0.71 2jx1A3 ILE 23 HD13 -0.04 0.04 -0.09 -0.04 0.88 0.75 2jx1A3 THR 24 H -0.46 -0.01 0.02 -0.55 8.28 7.29 2jx1A3 THR 24 HA -0.00 0.18 0.49 -0.75 4.39 4.30 2jx1A3 THR 24 HB 0.18 -0.02 -0.08 -0.04 4.32 4.35 2jx1A3 THR 24 HG23 0.03 0.02 0.00 -0.04 1.22 1.23 2jx1A3 GLY 25 H 0.48 -0.15 -0.15 -0.55 8.43 8.07 2jx1A3 GLY 25 HA2 0.19 0.10 0.19 -0.51 4.01 3.98 2jx1A3 GLY 25 HA3 0.11 0.27 0.78 -0.51 4.01 4.67 2jx1A3 ASN 26 H 0.59 -0.12 0.08 -0.55 8.53 8.53 2jx1A3 ASN 26 HA 0.03 0.25 0.74 -0.75 4.76 5.02 2jx1A3 ASN 26 HB2 0.15 0.00 -0.05 -0.04 2.88 2.95 2jx1A3 ASN 26 HB3 0.16 -0.04 0.00 -0.04 2.79 2.88 2jx1A3 ASN 26 HD21 0.02 -0.01 -0.17 -0.04 7.03 6.82 2jx1A3 ASN 26 HD22 -0.08 0.01 -0.01 -0.04 7.74 7.62 2jx1A3 TYR 27 H -0.18 -0.07 -0.00 -0.55 8.29 7.49 2jx1A3 TYR 27 HA -0.13 0.20 0.91 -0.75 4.56 4.78 2jx1A3 TYR 27 HB2 -0.81 -0.06 0.03 -0.04 3.06 2.18 2jx1A3 TYR 27 HB3 -0.05 0.08 -0.14 -0.04 2.98 2.83 2jx1A3 TYR 27 HD2 -0.28 0.01 -0.12 -0.04 7.15 6.73 2jx1A3 TYR 27 HE2 -0.05 -0.01 -0.02 -0.04 6.85 6.74 2jx1A3 ALA 28 H -0.00 0.16 0.16 -0.55 8.40 8.17 2jx1A3 ALA 28 HA 0.05 0.16 0.78 -0.75 4.34 4.58 2jx1A3 ALA 28 HB3 0.00 0.02 0.07 -0.04 1.41 1.46 2jx1A3 SER 29 H 0.11 0.10 0.18 -0.55 8.46 8.30 2jx1A3 SER 29 HA -0.06 0.10 0.78 -0.75 4.49 4.56 2jx1A3 SER 29 HB2 0.02 -0.06 0.01 -0.04 3.95 3.88 2jx1A3 SER 29 HB3 -0.03 0.15 0.13 -0.04 3.93 4.14 2jx1A3 HIS 30 H -0.30 0.84 0.37 -0.55 8.41 8.78 2jx1A3 HIS 30 HA 0.07 0.12 0.64 -0.75 4.63 4.71 2jx1A3 HIS 30 HB2 -0.07 -0.18 0.13 -0.04 3.26 3.10 2jx1A3 HIS 30 HB3 -0.05 0.08 -0.09 -0.04 3.20 3.10 2jx1A3 HIS 30 HD2 -0.01 -0.02 -0.16 -0.04 6.97 6.73 2jx1A3 HIS 30 HE1 0.09 0.07 -0.30 -0.04 7.75 7.56 2jx1A3 ARG 31 H 0.13 0.14 0.09 -0.55 8.46 8.26 2jx1A3 ARG 31 HA 0.05 0.15 0.77 -0.75 4.34 4.57 2jx1A3 ARG 31 HB2 0.04 0.05 -0.10 -0.04 1.90 1.85 2jx1A3 ARG 31 HB3 0.03 -0.08 -0.22 -0.04 1.80 1.48 2jx1A3 ARG 31 HG2 0.04 -0.15 -0.50 -0.04 1.67 1.01 2jx1A3 ARG 31 HG3 0.03 0.13 -0.25 -0.04 1.67 1.55 2jx1A3 ARG 31 HD2 0.01 0.05 -0.18 -0.04 3.22 3.05 2jx1A3 ARG 31 HD3 0.01 -0.05 -0.58 -0.04 3.22 2.56 2jx1A3 SER 32 H 0.19 0.13 -0.01 -0.55 8.46 8.22 2jx1A3 SER 32 HA 0.03 0.24 0.73 -0.75 4.49 4.74 2jx1A3 SER 32 HB2 -0.02 -0.07 0.06 -0.04 3.95 3.88 2jx1A3 SER 32 HB3 0.01 0.17 -0.09 -0.04 3.93 3.99 2jx1A3 LEU 33 H -0.03 0.22 0.08 -0.55 8.37 8.10 2jx1A3 LEU 33 HA -0.05 0.10 0.51 -0.75 4.35 4.16 2jx1A3 LEU 33 HB2 -0.04 0.04 0.22 -0.04 1.64 1.82 2jx1A3 LEU 33 HB3 -0.04 0.01 0.17 -0.04 1.64 1.74 2jx1A3 LEU 33 HG -0.01 -0.02 0.04 -0.04 1.64 1.62 2jx1A3 LEU 33 HD13 -0.01 0.02 0.03 -0.04 0.93 0.93 2jx1A3 LEU 33 HD23 -0.00 0.01 -0.06 -0.04 0.89 0.80 2jx1A3 SER 34 H -0.34 0.55 -0.28 -0.55 8.46 7.84 2jx1A3 SER 34 HA -0.17 0.20 0.92 -0.75 4.49 4.68 2jx1A3 SER 34 HB2 -0.32 -0.06 -0.09 -0.04 3.95 3.44 2jx1A3 SER 34 HB3 -0.49 0.02 0.09 -0.04 3.93 3.52 2jx1A3 GLY 35 H -0.16 0.23 -0.07 -0.55 8.43 7.88 2jx1A3 GLY 35 HA2 -0.21 0.09 0.27 -0.51 4.01 3.65 2jx1A3 GLY 35 HA3 -0.45 -0.02 0.44 -0.51 4.01 3.47 2jx1A3 CYS 36 H -0.12 0.01 -0.20 -0.55 8.50 7.64 2jx1A3 CYS 36 HA 0.25 0.18 0.24 -0.75 4.58 4.51 2jx1A3 CYS 36 HB2 0.02 -0.03 -0.11 -0.04 2.97 2.81 2jx1A3 CYS 36 HB3 0.12 0.07 -0.15 -0.04 2.97 2.97 2jx1A3 PRO 37 HA 0.01 0.08 0.27 -0.51 4.44 4.29 2jx1A3 PRO 37 HB2 0.03 0.06 -0.05 -0.04 2.28 2.27 2jx1A3 PRO 37 HB3 0.05 0.01 -0.02 -0.04 2.02 2.03 2jx1A3 PRO 37 HG2 0.05 -0.07 0.05 -0.04 2.03 2.02 2jx1A3 PRO 37 HG3 0.07 0.20 -0.01 -0.04 2.03 2.25 2jx1A3 PRO 37 HD2 0.22 0.01 0.02 -0.04 3.68 3.88 2jx1A3 PRO 37 HD3 0.27 0.26 -0.22 -0.04 3.65 3.92 2jx1A3 ARG 38 H 0.05 0.06 -0.31 -0.55 8.46 7.71 2jx1A3 ARG 38 HA 0.01 0.21 0.86 -0.75 4.34 4.66 2jx1A3 ARG 38 HB2 0.02 -0.21 0.17 -0.04 1.90 1.84 2jx1A3 ARG 38 HB3 0.01 0.15 -0.10 -0.04 1.80 1.82 2jx1A3 ARG 38 HG2 0.01 0.08 0.03 -0.04 1.67 1.75 2jx1A3 ARG 38 HG3 0.01 0.09 -0.15 -0.04 1.67 1.58 2jx1A3 ARG 38 HD2 0.02 -0.14 -0.00 -0.04 3.22 3.06 2jx1A3 ARG 38 HD3 0.01 -0.01 0.07 -0.04 3.22 3.25 2jx1A3 ALA 39 H 0.00 0.34 -0.13 -0.55 8.40 8.07 2jx1A3 ALA 39 HA 0.01 0.17 0.56 -0.75 4.34 4.32 2jx1A3 ALA 39 HB3 -0.00 0.03 -0.12 -0.04 1.41 1.27