============================================================================= 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 -2.382 -0.993 6.065 -99.200 -91.000 TYR 19 0.840 -5.256 0.620 2.153 -99.200 -91.000 HIS 22 0.900 -2.139 -4.650 1.357 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jx1A7 ASP 9 HA 0.01 -0.06 0.19 -0.75 4.63 4.02 2jx1A7 ASP 9 HB2 0.02 -0.06 0.04 -0.04 2.71 2.67 2jx1A7 ASP 9 HB3 0.03 0.08 -0.10 -0.04 2.70 2.67 2jx1A7 LEU 10 H 0.01 0.09 0.13 -0.55 8.37 8.05 2jx1A7 LEU 10 HA 0.01 0.15 0.63 -0.75 4.35 4.39 2jx1A7 LEU 10 HB2 0.01 0.01 0.08 -0.04 1.64 1.69 2jx1A7 LEU 10 HB3 0.01 0.00 0.08 -0.04 1.64 1.69 2jx1A7 LEU 10 HG 0.01 -0.04 0.01 -0.04 1.64 1.58 2jx1A7 LEU 10 HD13 0.00 -0.00 0.01 -0.04 0.93 0.90 2jx1A7 LEU 10 HD23 0.01 0.02 -0.05 -0.04 0.89 0.83 2jx1A7 LYS 11 H 0.01 0.12 0.04 -0.55 8.42 8.04 2jx1A7 LYS 11 HA 0.01 0.12 0.52 -0.75 4.32 4.21 2jx1A7 LYS 11 HB2 0.00 -0.03 -0.37 -0.04 1.87 1.43 2jx1A7 LYS 11 HB3 0.01 0.04 -0.11 -0.04 1.79 1.68 2jx1A7 LYS 11 HG2 -0.01 0.07 0.24 -0.04 1.46 1.73 2jx1A7 LYS 11 HG3 -0.00 -0.08 0.08 -0.04 1.46 1.41 2jx1A7 LYS 11 HD2 0.00 -0.06 0.05 -0.04 1.69 1.65 2jx1A7 LYS 11 HD3 -0.01 0.09 0.19 -0.04 1.68 1.90 2jx1A7 LYS 11 HE2 -0.00 -0.13 0.02 -0.04 2.99 2.84 2jx1A7 LYS 11 HE3 0.00 -0.12 -0.09 -0.04 2.99 2.75 2jx1A7 CYS 12 H 0.01 0.21 0.05 -0.55 8.50 8.23 2jx1A7 CYS 12 HA 0.05 0.20 0.01 -0.75 4.58 4.08 2jx1A7 CYS 12 HB2 0.03 0.17 -0.13 -0.04 2.97 3.00 2jx1A7 CYS 12 HB3 0.09 -0.10 -0.20 -0.04 2.97 2.71 2jx1A7 PRO 13 HA 0.01 0.12 0.33 -0.51 4.44 4.39 2jx1A7 PRO 13 HB2 0.01 -0.00 0.02 -0.04 2.28 2.26 2jx1A7 PRO 13 HB3 0.01 0.05 0.13 -0.04 2.02 2.17 2jx1A7 PRO 13 HG2 0.01 -0.03 -0.02 -0.04 2.03 1.95 2jx1A7 PRO 13 HG3 0.01 0.00 0.09 -0.04 2.03 2.09 2jx1A7 PRO 13 HD2 0.04 -0.06 -0.03 -0.04 3.68 3.58 2jx1A7 PRO 13 HD3 0.03 0.34 0.23 -0.04 3.65 4.21 2jx1A7 THR 14 H 0.02 -0.01 -0.64 -0.55 8.28 7.10 2jx1A7 THR 14 HA 0.01 0.13 0.56 -0.75 4.39 4.33 2jx1A7 THR 14 HB 0.02 0.00 -0.10 -0.04 4.32 4.20 2jx1A7 THR 14 HG23 0.01 -0.01 -0.03 -0.04 1.22 1.15 2jx1A7 PRO 15 HA 0.00 0.13 0.34 -0.51 4.44 4.41 2jx1A7 PRO 15 HB2 0.00 -0.03 0.06 -0.04 2.28 2.27 2jx1A7 PRO 15 HB3 0.00 0.04 0.08 -0.04 2.02 2.10 2jx1A7 PRO 15 HG2 0.00 -0.00 0.10 -0.04 2.03 2.09 2jx1A7 PRO 15 HG3 0.00 0.09 0.11 -0.04 2.03 2.19 2jx1A7 PRO 15 HD2 0.00 -0.01 0.22 -0.04 3.68 3.86 2jx1A7 PRO 15 HD3 0.00 0.43 0.39 -0.04 3.65 4.44 2jx1A7 GLY 16 H 0.00 0.08 -0.19 -0.55 8.43 7.78 2jx1A7 GLY 16 HA2 0.00 0.13 0.41 -0.51 4.01 4.04 2jx1A7 GLY 16 HA3 0.00 -0.02 0.25 -0.51 4.01 3.73 2jx1A7 CYS 17 H 0.01 0.48 -0.87 -0.55 8.50 7.57 2jx1A7 CYS 17 HA 0.00 0.08 0.97 -0.75 4.58 4.88 2jx1A7 CYS 17 HB2 0.02 0.18 -0.11 -0.04 2.97 3.02 2jx1A7 CYS 17 HB3 0.03 0.07 -0.02 -0.04 2.97 3.01 2jx1A7 ASP 18 H -0.01 0.10 0.12 -0.55 8.40 8.05 2jx1A7 ASP 18 HA -0.02 0.23 0.68 -0.75 4.63 4.77 2jx1A7 ASP 18 HB2 -0.02 0.03 0.07 -0.04 2.71 2.74 2jx1A7 ASP 18 HB3 -0.01 0.07 0.08 -0.04 2.70 2.79 2jx1A7 GLY 19 H -0.08 0.03 0.03 -0.55 8.43 7.86 2jx1A7 GLY 19 HA2 -0.40 -0.04 0.27 -0.51 4.01 3.33 2jx1A7 GLY 19 HA3 -0.17 0.38 0.98 -0.51 4.01 4.70 2jx1A7 SER 20 H -0.08 0.03 -0.05 -0.55 8.46 7.81 2jx1A7 SER 20 HA -0.05 0.27 0.97 -0.75 4.49 4.92 2jx1A7 SER 20 HB2 -0.01 -0.02 0.18 -0.04 3.95 4.06 2jx1A7 SER 20 HB3 -0.02 0.06 0.12 -0.04 3.93 4.05 2jx1A7 GLY 21 H 0.02 0.43 0.12 -0.55 8.43 8.45 2jx1A7 GLY 21 HA2 0.08 0.06 0.33 -0.51 4.01 3.97 2jx1A7 GLY 21 HA3 0.06 0.13 0.84 -0.51 4.01 4.53 2jx1A7 HIS 22 H 0.14 0.31 0.20 -0.55 8.41 8.51 2jx1A7 HIS 22 HA 0.14 0.35 0.54 -0.75 4.63 4.91 2jx1A7 HIS 22 HB2 0.18 0.27 -0.32 -0.04 3.26 3.35 2jx1A7 HIS 22 HB3 0.10 -0.18 0.00 -0.04 3.20 3.08 2jx1A7 HIS 22 HD2 -0.05 0.19 0.15 -0.04 6.97 7.22 2jx1A7 HIS 22 HE1 0.03 0.06 0.01 -0.04 7.75 7.81 2jx1A7 ILE 23 H -0.60 0.27 0.11 -0.55 8.25 7.49 2jx1A7 ILE 23 HA -0.06 0.19 0.54 -0.75 4.18 4.10 2jx1A7 ILE 23 HB -0.25 -0.15 0.14 -0.04 1.89 1.59 2jx1A7 ILE 23 HG12 -0.20 0.04 -0.41 -0.04 1.49 0.88 2jx1A7 ILE 23 HG13 -0.13 -0.05 -0.12 -0.04 1.21 0.87 2jx1A7 ILE 23 HG23 -0.06 0.02 -0.11 -0.04 0.93 0.74 2jx1A7 ILE 23 HD13 -0.05 0.07 -0.13 -0.04 0.88 0.74 2jx1A7 THR 24 H -0.21 0.04 0.09 -0.55 8.28 7.65 2jx1A7 THR 24 HA 0.03 0.15 0.42 -0.75 4.39 4.24 2jx1A7 THR 24 HB 0.16 0.03 -0.12 -0.04 4.32 4.35 2jx1A7 THR 24 HG23 0.04 0.02 0.02 -0.04 1.22 1.25 2jx1A7 GLY 25 H 0.44 -0.14 -0.34 -0.55 8.43 7.84 2jx1A7 GLY 25 HA2 0.19 0.07 0.17 -0.51 4.01 3.93 2jx1A7 GLY 25 HA3 0.11 0.25 0.66 -0.51 4.01 4.52 2jx1A7 ASN 26 H 0.37 -0.08 0.04 -0.55 8.53 8.31 2jx1A7 ASN 26 HA 0.01 0.27 0.77 -0.75 4.76 5.06 2jx1A7 ASN 26 HB2 0.13 -0.02 -0.09 -0.04 2.88 2.87 2jx1A7 ASN 26 HB3 0.10 -0.02 -0.02 -0.04 2.79 2.81 2jx1A7 ASN 26 HD21 -0.01 -0.01 -0.04 -0.04 7.03 6.92 2jx1A7 ASN 26 HD22 -0.05 0.00 0.03 -0.04 7.74 7.69 2jx1A7 TYR 27 H -0.09 -0.02 -0.05 -0.55 8.29 7.58 2jx1A7 TYR 27 HA -0.13 0.21 0.88 -0.75 4.56 4.77 2jx1A7 TYR 27 HB2 -0.68 -0.05 -0.00 -0.04 3.06 2.29 2jx1A7 TYR 27 HB3 0.01 0.03 -0.13 -0.04 2.98 2.85 2jx1A7 TYR 27 HD2 -0.27 -0.08 -0.25 -0.04 7.15 6.50 2jx1A7 TYR 27 HE2 -0.05 -0.01 -0.01 -0.04 6.85 6.74 2jx1A7 ALA 28 H 0.03 0.11 0.15 -0.55 8.40 8.14 2jx1A7 ALA 28 HA 0.05 0.19 0.87 -0.75 4.34 4.69 2jx1A7 ALA 28 HB3 -0.00 0.02 0.05 -0.04 1.41 1.44 2jx1A7 SER 29 H 0.10 0.06 0.19 -0.55 8.46 8.26 2jx1A7 SER 29 HA -0.05 0.40 0.86 -0.75 4.49 4.95 2jx1A7 SER 29 HB2 0.02 -0.05 0.04 -0.04 3.95 3.91 2jx1A7 SER 29 HB3 -0.02 0.08 -0.01 -0.04 3.93 3.94 2jx1A7 HIS 30 H -0.33 0.63 0.34 -0.55 8.41 8.51 2jx1A7 HIS 30 HA 0.09 0.19 0.81 -0.75 4.63 4.97 2jx1A7 HIS 30 HB2 -0.02 -0.19 0.15 -0.04 3.26 3.16 2jx1A7 HIS 30 HB3 0.03 0.04 -0.04 -0.04 3.20 3.19 2jx1A7 HIS 30 HD2 -0.01 -0.02 -0.18 -0.04 6.97 6.72 2jx1A7 HIS 30 HE1 0.09 0.12 -0.19 -0.04 7.75 7.72 2jx1A7 ARG 31 H 0.16 0.12 0.10 -0.55 8.46 8.28 2jx1A7 ARG 31 HA 0.06 0.14 0.68 -0.75 4.34 4.47 2jx1A7 ARG 31 HB2 0.05 0.05 -0.12 -0.04 1.90 1.84 2jx1A7 ARG 31 HB3 0.04 -0.08 -0.34 -0.04 1.80 1.38 2jx1A7 ARG 31 HG2 0.06 -0.21 -0.54 -0.04 1.67 0.93 2jx1A7 ARG 31 HG3 0.04 0.22 -0.16 -0.04 1.67 1.73 2jx1A7 ARG 31 HD2 0.02 0.02 -0.19 -0.04 3.22 3.02 2jx1A7 ARG 31 HD3 0.02 -0.08 -0.93 -0.04 3.22 2.18 2jx1A7 SER 32 H 0.20 0.07 0.03 -0.55 8.46 8.21 2jx1A7 SER 32 HA 0.04 0.28 0.82 -0.75 4.49 4.87 2jx1A7 SER 32 HB2 -0.01 -0.06 0.10 -0.04 3.95 3.94 2jx1A7 SER 32 HB3 0.02 0.15 -0.15 -0.04 3.93 3.91 2jx1A7 LEU 33 H -0.02 0.23 0.07 -0.55 8.37 8.10 2jx1A7 LEU 33 HA -0.04 0.10 0.53 -0.75 4.35 4.18 2jx1A7 LEU 33 HB2 -0.03 0.05 0.21 -0.04 1.64 1.82 2jx1A7 LEU 33 HB3 -0.04 -0.00 0.17 -0.04 1.64 1.73 2jx1A7 LEU 33 HG -0.00 -0.00 0.03 -0.04 1.64 1.62 2jx1A7 LEU 33 HD13 -0.01 0.02 0.02 -0.04 0.93 0.92 2jx1A7 LEU 33 HD23 0.00 0.01 -0.09 -0.04 0.89 0.77 2jx1A7 SER 34 H -0.32 0.58 -0.39 -0.55 8.46 7.79 2jx1A7 SER 34 HA -0.18 0.22 0.88 -0.75 4.49 4.66 2jx1A7 SER 34 HB2 -0.30 -0.06 -0.08 -0.04 3.95 3.47 2jx1A7 SER 34 HB3 -0.48 0.03 0.15 -0.04 3.93 3.59 2jx1A7 GLY 35 H -0.19 0.20 -0.20 -0.55 8.43 7.70 2jx1A7 GLY 35 HA2 -0.23 0.07 0.26 -0.51 4.01 3.60 2jx1A7 GLY 35 HA3 -0.50 0.03 0.54 -0.51 4.01 3.58 2jx1A7 CYS 36 H -0.10 0.02 -0.09 -0.55 8.50 7.78 2jx1A7 CYS 36 HA 0.33 0.20 0.25 -0.75 4.58 4.62 2jx1A7 CYS 36 HB2 0.03 -0.03 -0.11 -0.04 2.97 2.81 2jx1A7 CYS 36 HB3 0.11 0.04 -0.18 -0.04 2.97 2.90 2jx1A7 PRO 37 HA 0.01 0.08 0.16 -0.51 4.44 4.17 2jx1A7 PRO 37 HB2 0.03 0.08 -0.08 -0.04 2.28 2.27 2jx1A7 PRO 37 HB3 0.05 -0.02 -0.08 -0.04 2.02 1.94 2jx1A7 PRO 37 HG2 0.02 -0.03 -0.13 -0.04 2.03 1.85 2jx1A7 PRO 37 HG3 0.04 0.11 -0.44 -0.04 2.03 1.70 2jx1A7 PRO 37 HD2 0.13 0.00 -0.02 -0.04 3.68 3.74 2jx1A7 PRO 37 HD3 0.27 0.34 -0.26 -0.04 3.65 3.96 2jx1A7 ARG 38 H 0.03 0.01 -0.60 -0.55 8.46 7.35 2jx1A7 ARG 38 HA 0.00 0.22 0.84 -0.75 4.34 4.65 2jx1A7 ARG 38 HB2 0.01 -0.18 0.17 -0.04 1.90 1.87 2jx1A7 ARG 38 HB3 0.00 0.17 0.08 -0.04 1.80 2.01 2jx1A7 ARG 38 HG2 0.00 0.04 0.01 -0.04 1.67 1.68 2jx1A7 ARG 38 HG3 0.01 0.15 -0.15 -0.04 1.67 1.64 2jx1A7 ARG 38 HD2 0.01 -0.18 -0.14 -0.04 3.22 2.87 2jx1A7 ARG 38 HD3 0.00 -0.01 0.01 -0.04 3.22 3.17 2jx1A7 ALA 39 H -0.00 0.25 -0.20 -0.55 8.40 7.90 2jx1A7 ALA 39 HA 0.00 0.19 0.50 -0.75 4.34 4.28 2jx1A7 ALA 39 HB3 -0.01 0.01 -0.12 -0.04 1.41 1.25