============================================================================= 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 -2.471 -1.112 5.797 -99.200 -91.000 TYR 19 0.840 -5.671 0.468 2.663 -99.200 -91.000 HIS 22 0.900 -2.429 -4.897 1.387 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jx1A6 ASP 9 HA -0.01 -0.06 0.20 -0.75 4.63 4.01 2jx1A6 ASP 9 HB2 -0.01 -0.06 0.08 -0.04 2.71 2.68 2jx1A6 ASP 9 HB3 -0.01 0.18 -0.03 -0.04 2.70 2.80 2jx1A6 LEU 10 H -0.00 0.11 0.13 -0.55 8.37 8.06 2jx1A6 LEU 10 HA -0.00 0.20 0.83 -0.75 4.35 4.63 2jx1A6 LEU 10 HB2 -0.00 -0.02 0.08 -0.04 1.64 1.66 2jx1A6 LEU 10 HB3 0.00 0.01 0.10 -0.04 1.64 1.71 2jx1A6 LEU 10 HG -0.00 -0.02 -0.10 -0.04 1.64 1.48 2jx1A6 LEU 10 HD13 -0.00 -0.01 0.00 -0.04 0.93 0.88 2jx1A6 LEU 10 HD23 -0.00 0.02 0.02 -0.04 0.89 0.89 2jx1A6 LYS 11 H 0.00 0.11 0.00 -0.55 8.42 7.98 2jx1A6 LYS 11 HA 0.02 0.07 0.44 -0.75 4.32 4.10 2jx1A6 LYS 11 HB2 0.01 -0.06 -0.40 -0.04 1.87 1.38 2jx1A6 LYS 11 HB3 0.01 0.05 -0.14 -0.04 1.79 1.67 2jx1A6 LYS 11 HG2 0.02 0.06 0.23 -0.04 1.46 1.73 2jx1A6 LYS 11 HG3 0.01 -0.07 0.05 -0.04 1.46 1.41 2jx1A6 LYS 11 HD2 0.03 -0.20 0.07 -0.04 1.69 1.54 2jx1A6 LYS 11 HD3 0.02 0.17 0.10 -0.04 1.68 1.94 2jx1A6 LYS 11 HE2 0.01 -0.11 0.01 -0.04 2.99 2.86 2jx1A6 LYS 11 HE3 0.01 -0.09 -0.10 -0.04 2.99 2.76 2jx1A6 CYS 12 H 0.04 0.18 0.01 -0.55 8.50 8.17 2jx1A6 CYS 12 HA -0.01 0.10 0.20 -0.75 4.58 4.12 2jx1A6 CYS 12 HB2 0.03 0.15 -0.08 -0.04 2.97 3.02 2jx1A6 CYS 12 HB3 -0.00 -0.11 -0.18 -0.04 2.97 2.64 2jx1A6 PRO 13 HA -0.00 0.11 0.31 -0.51 4.44 4.35 2jx1A6 PRO 13 HB2 -0.01 0.01 -0.03 -0.04 2.28 2.21 2jx1A6 PRO 13 HB3 -0.01 0.04 0.12 -0.04 2.02 2.13 2jx1A6 PRO 13 HG2 -0.01 -0.03 0.03 -0.04 2.03 1.97 2jx1A6 PRO 13 HG3 -0.01 0.03 0.08 -0.04 2.03 2.09 2jx1A6 PRO 13 HD2 -0.02 -0.05 0.11 -0.04 3.68 3.68 2jx1A6 PRO 13 HD3 -0.01 0.24 0.20 -0.04 3.65 4.04 2jx1A6 THR 14 H 0.00 -0.03 -0.50 -0.55 8.28 7.20 2jx1A6 THR 14 HA 0.00 0.10 0.45 -0.75 4.39 4.18 2jx1A6 THR 14 HB 0.01 -0.04 -0.03 -0.04 4.32 4.23 2jx1A6 THR 14 HG23 0.00 -0.01 0.01 -0.04 1.22 1.18 2jx1A6 PRO 15 HA 0.01 0.17 0.38 -0.51 4.44 4.48 2jx1A6 PRO 15 HB2 0.00 -0.01 -0.02 -0.04 2.28 2.21 2jx1A6 PRO 15 HB3 0.00 0.04 0.10 -0.04 2.02 2.12 2jx1A6 PRO 15 HG2 0.00 -0.01 0.09 -0.04 2.03 2.08 2jx1A6 PRO 15 HG3 0.00 0.12 0.13 -0.04 2.03 2.23 2jx1A6 PRO 15 HD2 0.00 -0.01 0.21 -0.04 3.68 3.85 2jx1A6 PRO 15 HD3 0.00 0.27 0.36 -0.04 3.65 4.24 2jx1A6 GLY 16 H 0.01 0.05 -0.28 -0.55 8.43 7.66 2jx1A6 GLY 16 HA2 0.01 0.18 0.63 -0.51 4.01 4.31 2jx1A6 GLY 16 HA3 0.01 -0.04 0.24 -0.51 4.01 3.71 2jx1A6 CYS 17 H 0.02 0.35 -0.59 -0.55 8.50 7.73 2jx1A6 CYS 17 HA 0.03 0.06 0.90 -0.75 4.58 4.82 2jx1A6 CYS 17 HB2 0.03 0.06 -0.07 -0.04 2.97 2.94 2jx1A6 CYS 17 HB3 0.04 0.12 0.00 -0.04 2.97 3.09 2jx1A6 ASP 18 H 0.03 0.10 0.11 -0.55 8.40 8.09 2jx1A6 ASP 18 HA 0.02 0.22 0.56 -0.75 4.63 4.67 2jx1A6 ASP 18 HB2 0.01 0.04 0.06 -0.04 2.71 2.78 2jx1A6 ASP 18 HB3 0.01 0.07 0.07 -0.04 2.70 2.81 2jx1A6 GLY 19 H 0.03 0.00 -0.00 -0.55 8.43 7.92 2jx1A6 GLY 19 HA2 0.12 -0.04 0.26 -0.51 4.01 3.84 2jx1A6 GLY 19 HA3 0.05 0.38 0.95 -0.51 4.01 4.87 2jx1A6 SER 20 H -0.03 0.02 -0.10 -0.55 8.46 7.81 2jx1A6 SER 20 HA -0.09 0.28 1.07 -0.75 4.49 5.00 2jx1A6 SER 20 HB2 -0.02 -0.02 0.22 -0.04 3.95 4.08 2jx1A6 SER 20 HB3 -0.03 0.08 0.15 -0.04 3.93 4.09 2jx1A6 GLY 21 H -0.19 0.27 -0.23 -0.55 8.43 7.73 2jx1A6 GLY 21 HA2 -0.00 0.09 0.28 -0.51 4.01 3.87 2jx1A6 GLY 21 HA3 -0.01 0.10 0.67 -0.51 4.01 4.26 2jx1A6 HIS 22 H 0.09 0.29 0.15 -0.55 8.41 8.40 2jx1A6 HIS 22 HA 0.17 0.33 0.54 -0.75 4.63 4.92 2jx1A6 HIS 22 HB2 0.16 0.25 -0.25 -0.04 3.26 3.37 2jx1A6 HIS 22 HB3 0.07 -0.19 0.07 -0.04 3.20 3.10 2jx1A6 HIS 22 HD2 0.50 0.25 0.17 -0.04 6.97 7.84 2jx1A6 HIS 22 HE1 0.08 0.09 -0.01 -0.04 7.75 7.86 2jx1A6 ILE 23 H -0.40 0.45 0.13 -0.55 8.25 7.89 2jx1A6 ILE 23 HA -0.07 0.14 0.42 -0.75 4.18 3.92 2jx1A6 ILE 23 HB -0.26 -0.12 0.10 -0.04 1.89 1.57 2jx1A6 ILE 23 HG12 -0.08 0.07 -0.49 -0.04 1.49 0.95 2jx1A6 ILE 23 HG13 -0.07 -0.02 -0.14 -0.04 1.21 0.94 2jx1A6 ILE 23 HG23 -0.06 0.02 -0.11 -0.04 0.93 0.73 2jx1A6 ILE 23 HD13 -0.02 0.04 -0.03 -0.04 0.88 0.82 2jx1A6 THR 24 H -0.51 0.03 -0.01 -0.55 8.28 7.24 2jx1A6 THR 24 HA -0.00 0.20 0.55 -0.75 4.39 4.38 2jx1A6 THR 24 HB 0.18 -0.05 -0.07 -0.04 4.32 4.35 2jx1A6 THR 24 HG23 0.03 0.02 0.03 -0.04 1.22 1.26 2jx1A6 GLY 25 H 0.24 -0.11 -0.48 -0.55 8.43 7.53 2jx1A6 GLY 25 HA2 0.12 0.10 0.24 -0.51 4.01 3.96 2jx1A6 GLY 25 HA3 0.06 0.19 0.54 -0.51 4.01 4.29 2jx1A6 ASN 26 H 0.39 -0.07 -0.10 -0.55 8.53 8.21 2jx1A6 ASN 26 HA -0.20 0.22 0.58 -0.75 4.76 4.61 2jx1A6 ASN 26 HB2 -0.15 -0.02 -0.05 -0.04 2.88 2.61 2jx1A6 ASN 26 HB3 -0.97 -0.01 -0.05 -0.04 2.79 1.72 2jx1A6 ASN 26 HD21 -0.46 -0.03 -0.03 -0.04 7.03 6.47 2jx1A6 ASN 26 HD22 -0.23 0.01 0.00 -0.04 7.74 7.47 2jx1A6 TYR 27 H -0.12 0.01 -0.18 -0.55 8.29 7.45 2jx1A6 TYR 27 HA -0.09 0.21 0.80 -0.75 4.56 4.73 2jx1A6 TYR 27 HB2 -0.16 0.06 -0.12 -0.04 3.06 2.79 2jx1A6 TYR 27 HB3 -0.09 -0.01 -0.01 -0.04 2.98 2.84 2jx1A6 TYR 27 HD2 -0.66 -0.00 -0.00 -0.04 7.15 6.44 2jx1A6 TYR 27 HE2 -0.11 -0.01 -0.04 -0.04 6.85 6.65 2jx1A6 ALA 28 H 0.09 0.14 0.15 -0.55 8.40 8.23 2jx1A6 ALA 28 HA 0.01 0.18 0.84 -0.75 4.34 4.62 2jx1A6 ALA 28 HB3 0.01 0.02 0.03 -0.04 1.41 1.43 2jx1A6 SER 29 H 0.01 0.00 0.13 -0.55 8.46 8.06 2jx1A6 SER 29 HA -0.14 0.34 0.87 -0.75 4.49 4.81 2jx1A6 SER 29 HB2 -0.01 -0.09 0.02 -0.04 3.95 3.83 2jx1A6 SER 29 HB3 -0.03 0.07 0.00 -0.04 3.93 3.94 2jx1A6 HIS 30 H -0.19 0.83 0.40 -0.55 8.41 8.91 2jx1A6 HIS 30 HA -0.11 0.16 0.70 -0.75 4.63 4.63 2jx1A6 HIS 30 HB2 -0.16 -0.18 0.13 -0.04 3.26 3.02 2jx1A6 HIS 30 HB3 -0.27 0.05 -0.05 -0.04 3.20 2.88 2jx1A6 HIS 30 HD2 -0.00 -0.04 -0.23 -0.04 6.97 6.65 2jx1A6 HIS 30 HE1 0.22 0.18 -0.33 -0.04 7.75 7.77 2jx1A6 ARG 31 H 0.02 0.14 0.06 -0.55 8.46 8.13 2jx1A6 ARG 31 HA 0.07 0.15 0.74 -0.75 4.34 4.55 2jx1A6 ARG 31 HB2 -0.01 0.14 -0.13 -0.04 1.90 1.86 2jx1A6 ARG 31 HB3 0.01 -0.09 -0.48 -0.04 1.80 1.20 2jx1A6 ARG 31 HG2 0.02 -0.24 -0.49 -0.04 1.67 0.92 2jx1A6 ARG 31 HG3 -0.00 0.14 -0.11 -0.04 1.67 1.65 2jx1A6 ARG 31 HD2 0.01 -0.05 -0.13 -0.04 3.22 3.00 2jx1A6 ARG 31 HD3 0.01 0.30 -0.38 -0.04 3.22 3.11 2jx1A6 SER 32 H -0.13 0.17 -0.05 -0.55 8.46 7.90 2jx1A6 SER 32 HA -0.07 0.27 0.72 -0.75 4.49 4.65 2jx1A6 SER 32 HB2 -0.09 -0.11 0.13 -0.04 3.95 3.84 2jx1A6 SER 32 HB3 -0.07 0.22 -0.09 -0.04 3.93 3.95 2jx1A6 LEU 33 H -0.08 0.25 0.11 -0.55 8.37 8.09 2jx1A6 LEU 33 HA -0.11 0.13 0.51 -0.75 4.35 4.13 2jx1A6 LEU 33 HB2 -0.05 0.04 0.10 -0.04 1.64 1.70 2jx1A6 LEU 33 HB3 -0.04 0.01 0.20 -0.04 1.64 1.77 2jx1A6 LEU 33 HG -0.04 -0.00 0.04 -0.04 1.64 1.60 2jx1A6 LEU 33 HD13 -0.02 0.02 0.03 -0.04 0.93 0.92 2jx1A6 LEU 33 HD23 -0.03 0.01 -0.04 -0.04 0.89 0.79 2jx1A6 SER 34 H -0.22 0.03 -0.88 -0.55 8.46 6.85 2jx1A6 SER 34 HA -0.01 0.12 0.49 -0.75 4.49 4.33 2jx1A6 SER 34 HB2 -0.16 -0.06 0.03 -0.04 3.95 3.72 2jx1A6 SER 34 HB3 -0.05 0.04 0.13 -0.04 3.93 4.01 2jx1A6 GLY 35 H -0.01 0.50 0.18 -0.55 8.43 8.55 2jx1A6 GLY 35 HA2 -0.06 0.07 0.28 -0.51 4.01 3.80 2jx1A6 GLY 35 HA3 -0.04 0.01 0.50 -0.51 4.01 3.97 2jx1A6 CYS 36 H -0.04 0.12 -0.18 -0.55 8.50 7.86 2jx1A6 CYS 36 HA 0.25 0.15 0.22 -0.75 4.58 4.45 2jx1A6 CYS 36 HB2 -0.00 -0.00 0.01 -0.04 2.97 2.94 2jx1A6 CYS 36 HB3 0.05 -0.04 -0.30 -0.04 2.97 2.65 2jx1A6 PRO 37 HA 0.02 0.09 0.28 -0.51 4.44 4.32 2jx1A6 PRO 37 HB2 0.03 0.09 -0.11 -0.04 2.28 2.25 2jx1A6 PRO 37 HB3 0.04 -0.02 -0.14 -0.04 2.02 1.86 2jx1A6 PRO 37 HG2 0.05 -0.03 -0.12 -0.04 2.03 1.89 2jx1A6 PRO 37 HG3 0.01 0.04 -0.39 -0.04 2.03 1.65 2jx1A6 PRO 37 HD2 0.28 0.02 0.00 -0.04 3.68 3.94 2jx1A6 PRO 37 HD3 0.28 0.34 -0.11 -0.04 3.65 4.13 2jx1A6 ARG 38 H 0.06 0.05 -0.46 -0.55 8.46 7.56 2jx1A6 ARG 38 HA 0.02 0.22 0.78 -0.75 4.34 4.61 2jx1A6 ARG 38 HB2 0.03 -0.17 0.18 -0.04 1.90 1.90 2jx1A6 ARG 38 HB3 0.02 0.15 0.09 -0.04 1.80 2.02 2jx1A6 ARG 38 HG2 0.01 0.05 0.00 -0.04 1.67 1.69 2jx1A6 ARG 38 HG3 0.02 0.17 -0.25 -0.04 1.67 1.56 2jx1A6 ARG 38 HD2 0.03 -0.18 -0.09 -0.04 3.22 2.93 2jx1A6 ARG 38 HD3 0.01 0.03 0.00 -0.04 3.22 3.22 2jx1A6 ALA 39 H 0.01 0.31 -0.29 -0.55 8.40 7.89 2jx1A6 ALA 39 HA 0.01 0.19 0.60 -0.75 4.34 4.39 2jx1A6 ALA 39 HB3 0.00 0.01 -0.04 -0.04 1.41 1.34