============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. HIS 6 0.900 -4.341 -31.392 -1.750 -99.200 -91.000 PHE 9 1.000 -5.831 -28.276 3.522 -99.200 -91.000 TYR 11 0.840 2.173 -21.819 5.137 -99.200 -91.000 TYR 13 0.840 -3.723 -17.116 7.077 -99.200 -91.000 PHE 28 1.000 1.065 4.196 7.022 -99.200 -91.000 PHE 44 1.000 -2.263 25.921 -6.194 -99.200 -91.000 PHE 60 1.000 -9.268 19.977 -9.190 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jo1A9 GLU 1 HA -0.01 -0.04 0.12 -0.75 4.29 3.60 2jo1A9 GLU 1 HB2 -0.01 0.03 -0.03 -0.04 2.09 2.03 2jo1A9 GLU 1 HB3 -0.01 -0.16 0.12 -0.04 1.99 1.90 2jo1A9 GLU 1 HG2 -0.01 -0.01 0.04 -0.04 2.34 2.33 2jo1A9 GLU 1 HG3 -0.01 0.02 0.03 -0.04 2.34 2.34 2jo1A9 SER 2 H -0.03 0.06 0.08 -0.55 8.46 8.03 2jo1A9 SER 2 HA -0.06 -0.05 0.36 -0.75 4.49 3.99 2jo1A9 SER 2 HB2 -0.04 0.24 0.16 -0.04 3.95 4.28 2jo1A9 SER 2 HB3 -0.07 -0.07 0.13 -0.04 3.93 3.87 2jo1A9 PRO 3 HA -0.03 0.20 0.36 -0.51 4.44 4.45 2jo1A9 PRO 3 HB2 -0.02 0.03 -0.02 -0.04 2.28 2.23 2jo1A9 PRO 3 HB3 -0.02 0.06 0.04 -0.04 2.02 2.06 2jo1A9 PRO 3 HG2 -0.03 0.02 0.01 -0.04 2.03 1.99 2jo1A9 PRO 3 HG3 -0.02 0.05 0.02 -0.04 2.03 2.04 2jo1A9 PRO 3 HD2 -0.04 0.04 0.18 -0.04 3.68 3.82 2jo1A9 PRO 3 HD3 -0.03 0.08 -0.03 -0.04 3.65 3.64 2jo1A9 LYS 4 H -0.09 0.02 -0.37 -0.55 8.42 7.43 2jo1A9 LYS 4 HA -0.09 0.10 0.44 -0.75 4.32 4.01 2jo1A9 LYS 4 HB2 -0.14 -0.00 -0.04 -0.04 1.87 1.64 2jo1A9 LYS 4 HB3 -0.11 0.01 0.10 -0.04 1.79 1.74 2jo1A9 LYS 4 HG2 -0.07 -0.08 0.02 -0.04 1.46 1.30 2jo1A9 LYS 4 HG3 -0.06 0.01 0.01 -0.04 1.46 1.37 2jo1A9 LYS 4 HD2 -0.05 0.03 0.00 -0.04 1.69 1.63 2jo1A9 LYS 4 HD3 -0.04 0.01 -0.16 -0.04 1.68 1.44 2jo1A9 LYS 4 HE2 -0.03 0.00 -0.01 -0.04 2.99 2.91 2jo1A9 LYS 4 HE3 -0.02 0.01 -0.03 -0.04 2.99 2.90 2jo1A9 GLU 5 H -0.18 0.26 -0.63 -0.55 8.60 7.50 2jo1A9 GLU 5 HA -0.78 0.07 0.70 -0.75 4.29 3.53 2jo1A9 GLU 5 HB2 -0.16 0.24 0.05 -0.04 2.09 2.18 2jo1A9 GLU 5 HB3 -0.35 -0.07 0.07 -0.04 1.99 1.60 2jo1A9 GLU 5 HG2 -0.27 -0.14 -0.11 -0.04 2.34 1.78 2jo1A9 GLU 5 HG3 -0.19 0.02 -0.00 -0.04 2.34 2.12 2jo1A9 HIS 6 H -0.48 0.06 0.15 -0.55 8.41 7.60 2jo1A9 HIS 6 HA 0.02 0.24 0.78 -0.75 4.63 4.91 2jo1A9 HIS 6 HB2 0.15 -0.12 0.05 -0.04 3.26 3.30 2jo1A9 HIS 6 HB3 0.06 0.00 0.13 -0.04 3.20 3.35 2jo1A9 HIS 6 HD2 0.17 -0.01 0.04 -0.04 6.97 7.12 2jo1A9 HIS 6 HE1 -0.04 0.04 -0.03 -0.04 7.75 7.68 2jo1A9 ASP 7 H 0.15 0.16 0.17 -0.55 8.40 8.33 2jo1A9 ASP 7 HA 0.10 0.12 0.39 -0.75 4.63 4.49 2jo1A9 ASP 7 HB2 0.09 -0.02 0.20 -0.04 2.71 2.94 2jo1A9 ASP 7 HB3 0.10 0.01 0.01 -0.04 2.70 2.78 2jo1A9 PRO 8 HA 0.20 0.10 0.48 -0.51 4.44 4.70 2jo1A9 PRO 8 HB2 0.12 0.08 0.02 -0.04 2.28 2.46 2jo1A9 PRO 8 HB3 0.11 0.02 0.09 -0.04 2.02 2.19 2jo1A9 PRO 8 HG2 0.15 0.06 -0.03 -0.04 2.03 2.16 2jo1A9 PRO 8 HG3 0.08 0.05 0.04 -0.04 2.03 2.17 2jo1A9 PRO 8 HD2 0.21 -0.03 -0.05 -0.04 3.68 3.77 2jo1A9 PRO 8 HD3 0.11 0.13 0.15 -0.04 3.65 3.99 2jo1A9 PHE 9 H 0.30 0.16 -0.65 -0.55 8.34 7.60 2jo1A9 PHE 9 HA 0.08 0.04 0.31 -0.75 4.62 4.30 2jo1A9 PHE 9 HB2 0.06 -0.20 0.17 -0.04 3.15 3.14 2jo1A9 PHE 9 HB3 -0.02 0.23 0.07 -0.04 3.06 3.31 2jo1A9 PHE 9 HD2 0.03 0.02 -0.09 -0.04 7.28 7.20 2jo1A9 PHE 9 HE2 -0.01 -0.00 -0.02 -0.04 7.38 7.31 2jo1A9 PHE 9 HZ -0.02 -0.01 -0.01 -0.04 7.32 7.24 2jo1A9 THR 10 H 0.12 0.29 -0.41 -0.55 8.28 7.74 2jo1A9 THR 10 HA -0.11 0.01 0.33 -0.75 4.39 3.87 2jo1A9 THR 10 HB -0.33 -0.01 0.02 -0.04 4.32 3.96 2jo1A9 THR 10 HG23 -0.37 -0.02 0.01 -0.04 1.22 0.80 2jo1A9 TYR 11 H 0.06 0.41 -0.37 -0.55 8.29 7.84 2jo1A9 TYR 11 HA 0.08 0.07 0.92 -0.75 4.56 4.87 2jo1A9 TYR 11 HB2 0.03 0.07 0.11 -0.04 3.06 3.23 2jo1A9 TYR 11 HB3 0.06 -0.15 -0.00 -0.04 2.98 2.85 2jo1A9 TYR 11 HD2 -0.00 -0.02 0.01 -0.04 7.15 7.09 2jo1A9 TYR 11 HE2 -0.03 0.01 -0.03 -0.04 6.85 6.77 2jo1A9 ASP 12 H 0.31 0.10 0.19 -0.55 8.40 8.45 2jo1A9 ASP 12 HA -0.01 0.23 0.87 -0.75 4.63 4.97 2jo1A9 ASP 12 HB2 -0.17 0.01 0.04 -0.04 2.71 2.55 2jo1A9 ASP 12 HB3 -0.15 -0.05 0.17 -0.04 2.70 2.63 2jo1A9 TYR 13 H 0.46 0.10 0.07 -0.55 8.29 8.38 2jo1A9 TYR 13 HA 0.01 0.10 0.52 -0.75 4.56 4.44 2jo1A9 TYR 13 HB2 0.05 0.06 0.07 -0.04 3.06 3.20 2jo1A9 TYR 13 HB3 0.01 -0.00 0.04 -0.04 2.98 2.99 2jo1A9 TYR 13 HD2 0.04 -0.12 0.07 -0.04 7.15 7.09 2jo1A9 TYR 13 HE2 -0.00 0.06 0.03 -0.04 6.85 6.89 2jo1A9 GLN 14 H 0.05 0.28 -1.15 -0.55 8.47 7.10 2jo1A9 GLN 14 HA 0.05 0.10 0.29 -0.75 4.36 4.04 2jo1A9 GLN 14 HB2 0.01 -0.01 0.08 -0.04 2.15 2.19 2jo1A9 GLN 14 HB3 0.02 0.04 -0.01 -0.04 2.02 2.02 2jo1A9 GLN 14 HG2 0.04 0.02 -0.04 -0.04 2.40 2.39 2jo1A9 GLN 14 HG3 0.05 -0.06 -0.12 -0.04 2.39 2.22 2jo1A9 GLN 14 HE21 0.05 0.04 -0.01 -0.04 6.97 7.01 2jo1A9 GLN 14 HE22 0.04 -0.01 0.00 -0.04 7.69 7.68 2jo1A9 SER 15 H 0.00 0.20 -0.08 -0.55 8.46 8.03 2jo1A9 SER 15 HA 0.01 0.17 0.64 -0.75 4.49 4.56 2jo1A9 SER 15 HB2 -0.01 0.05 0.08 -0.04 3.95 4.04 2jo1A9 SER 15 HB3 -0.02 0.02 0.07 -0.04 3.93 3.96 2jo1A9 LEU 16 H 0.02 0.07 -0.19 -0.55 8.37 7.72 2jo1A9 LEU 16 HA 0.03 0.05 0.55 -0.75 4.35 4.23 2jo1A9 LEU 16 HB2 -0.03 0.00 0.11 -0.04 1.64 1.68 2jo1A9 LEU 16 HB3 0.18 0.05 0.03 -0.04 1.64 1.86 2jo1A9 LEU 16 HG 0.08 -0.06 0.20 -0.04 1.64 1.81 2jo1A9 LEU 16 HD13 0.00 0.01 0.03 -0.04 0.93 0.93 2jo1A9 LEU 16 HD23 0.13 0.02 0.03 -0.04 0.89 1.03 2jo1A9 GLN 17 H 0.06 0.20 -0.67 -0.55 8.47 7.52 2jo1A9 GLN 17 HA 0.06 0.06 0.50 -0.75 4.36 4.23 2jo1A9 GLN 17 HB2 0.04 0.20 0.15 -0.04 2.15 2.51 2jo1A9 GLN 17 HB3 0.01 -0.03 -0.06 -0.04 2.02 1.90 2jo1A9 GLN 17 HG2 0.10 -0.04 -0.02 -0.04 2.40 2.39 2jo1A9 GLN 17 HG3 0.02 -0.06 -0.10 -0.04 2.39 2.21 2jo1A9 GLN 17 HE21 -0.06 -0.04 -0.01 -0.04 6.97 6.82 2jo1A9 GLN 17 HE22 -0.07 0.01 0.01 -0.04 7.69 7.59 2jo1A9 ILE 18 H 0.02 0.23 -0.07 -0.55 8.25 7.88 2jo1A9 ILE 18 HA 0.00 0.17 0.70 -0.75 4.18 4.30 2jo1A9 ILE 18 HB 0.01 0.05 0.05 -0.04 1.89 1.95 2jo1A9 ILE 18 HG12 0.01 0.06 0.06 -0.04 1.49 1.57 2jo1A9 ILE 18 HG13 0.00 0.02 0.02 -0.04 1.21 1.22 2jo1A9 ILE 18 HG23 -0.00 -0.01 0.09 -0.04 0.93 0.96 2jo1A9 ILE 18 HD13 -0.01 -0.00 -0.22 -0.04 0.88 0.62 2jo1A9 GLY 19 H 0.02 0.19 -0.25 -0.55 8.43 7.84 2jo1A9 GLY 19 HA2 0.01 0.06 0.36 -0.51 4.01 3.93 2jo1A9 GLY 19 HA3 0.02 0.06 0.38 -0.51 4.01 3.96 2jo1A9 GLY 20 H 0.02 0.23 0.02 -0.55 8.43 8.16 2jo1A9 GLY 20 HA2 0.02 0.00 0.33 -0.51 4.01 3.85 2jo1A9 GLY 20 HA3 0.02 0.11 0.27 -0.51 4.01 3.90 2jo1A9 LEU 21 H 0.00 0.05 -1.03 -0.55 8.37 6.85 2jo1A9 LEU 21 HA -0.02 0.03 0.45 -0.75 4.35 4.06 2jo1A9 LEU 21 HB2 -0.01 0.06 0.10 -0.04 1.64 1.75 2jo1A9 LEU 21 HB3 -0.01 -0.02 -0.01 -0.04 1.64 1.55 2jo1A9 LEU 21 HG -0.03 -0.03 0.03 -0.04 1.64 1.57 2jo1A9 LEU 21 HD13 -0.01 -0.01 -0.09 -0.04 0.93 0.78 2jo1A9 LEU 21 HD23 -0.02 0.03 0.04 -0.04 0.89 0.89 2jo1A9 VAL 22 H 0.00 0.85 0.28 -0.55 8.24 8.82 2jo1A9 VAL 22 HA 0.00 0.02 0.50 -0.75 4.13 3.90 2jo1A9 VAL 22 HB 0.01 0.09 0.23 -0.04 2.12 2.41 2jo1A9 VAL 22 HG13 0.01 -0.03 -0.10 -0.04 0.97 0.81 2jo1A9 VAL 22 HG23 0.00 -0.02 0.07 -0.04 0.95 0.96 2jo1A9 ILE 23 H 0.02 0.46 -0.04 -0.55 8.25 8.14 2jo1A9 ILE 23 HA 0.03 0.03 0.39 -0.75 4.18 3.87 2jo1A9 ILE 23 HB 0.02 0.00 0.03 -0.04 1.89 1.90 2jo1A9 ILE 23 HG12 0.04 0.01 -0.19 -0.04 1.49 1.31 2jo1A9 ILE 23 HG13 0.03 -0.02 0.04 -0.04 1.21 1.21 2jo1A9 ILE 23 HG23 0.03 0.03 -0.07 -0.04 0.93 0.87 2jo1A9 ILE 23 HD13 0.02 0.00 -0.03 -0.04 0.88 0.83 2jo1A9 ALA 24 H 0.02 0.44 -0.29 -0.55 8.40 8.02 2jo1A9 ALA 24 HA 0.11 -0.02 0.40 -0.75 4.34 4.08 2jo1A9 ALA 24 HB3 -0.03 0.04 0.14 -0.04 1.41 1.52 2jo1A9 GLY 25 H 0.02 0.40 -0.42 -0.55 8.43 7.88 2jo1A9 GLY 25 HA2 0.02 -0.01 0.44 -0.51 4.01 3.96 2jo1A9 GLY 25 HA3 0.02 0.10 0.36 -0.51 4.01 3.98 2jo1A9 ILE 26 H 0.05 0.49 -0.08 -0.55 8.25 8.17 2jo1A9 ILE 26 HA 0.05 0.00 0.46 -0.75 4.18 3.94 2jo1A9 ILE 26 HB 0.04 0.09 0.13 -0.04 1.89 2.11 2jo1A9 ILE 26 HG12 0.03 0.23 0.12 -0.04 1.49 1.83 2jo1A9 ILE 26 HG13 0.03 -0.04 0.02 -0.04 1.21 1.17 2jo1A9 ILE 26 HG23 0.03 -0.02 -0.01 -0.04 0.93 0.89 2jo1A9 ILE 26 HD13 0.03 -0.03 -0.02 -0.04 0.88 0.82 2jo1A9 LEU 27 H 0.11 0.50 -0.13 -0.55 8.37 8.30 2jo1A9 LEU 27 HA 0.03 0.03 0.41 -0.75 4.35 4.07 2jo1A9 LEU 27 HB2 0.09 0.03 0.12 -0.04 1.64 1.84 2jo1A9 LEU 27 HB3 0.25 0.11 0.15 -0.04 1.64 2.11 2jo1A9 LEU 27 HG -0.13 -0.02 -0.13 -0.04 1.64 1.33 2jo1A9 LEU 27 HD13 -0.01 -0.01 0.03 -0.04 0.93 0.90 2jo1A9 LEU 27 HD23 0.02 -0.00 -0.01 -0.04 0.89 0.86 2jo1A9 PHE 28 H 0.42 0.53 -0.08 -0.55 8.34 8.66 2jo1A9 PHE 28 HA 0.01 0.06 0.52 -0.75 4.62 4.44 2jo1A9 PHE 28 HB2 0.00 0.14 0.18 -0.04 3.15 3.43 2jo1A9 PHE 28 HB3 0.00 -0.03 0.03 -0.04 3.06 3.01 2jo1A9 PHE 28 HD2 0.00 0.08 0.08 -0.04 7.28 7.40 2jo1A9 PHE 28 HE2 0.00 -0.01 0.01 -0.04 7.38 7.34 2jo1A9 PHE 28 HZ 0.00 -0.01 -0.00 -0.04 7.32 7.28 2jo1A9 ILE 29 H 0.15 0.65 -0.10 -0.55 8.25 8.40 2jo1A9 ILE 29 HA 0.07 0.01 0.49 -0.75 4.18 4.01 2jo1A9 ILE 29 HB 0.06 0.08 0.26 -0.04 1.89 2.24 2jo1A9 ILE 29 HG12 0.04 -0.06 0.06 -0.04 1.49 1.49 2jo1A9 ILE 29 HG13 0.07 0.07 0.12 -0.04 1.21 1.43 2jo1A9 ILE 29 HG23 0.03 -0.02 -0.07 -0.04 0.93 0.83 2jo1A9 ILE 29 HD13 0.03 -0.03 -0.10 -0.04 0.88 0.74 2jo1A9 LEU 30 H 0.05 0.77 -0.06 -0.55 8.37 8.58 2jo1A9 LEU 30 HA 0.02 -0.02 0.45 -0.75 4.35 4.05 2jo1A9 LEU 30 HB2 0.02 0.11 0.17 -0.04 1.64 1.91 2jo1A9 LEU 30 HB3 0.00 0.11 0.09 -0.04 1.64 1.80 2jo1A9 LEU 30 HG 0.01 -0.08 0.07 -0.04 1.64 1.60 2jo1A9 LEU 30 HD13 0.02 -0.01 0.02 -0.04 0.93 0.92 2jo1A9 LEU 30 HD23 0.00 -0.00 -0.03 -0.04 0.89 0.83 2jo1A9 GLY 31 H -0.00 0.18 -0.69 -0.55 8.43 7.37 2jo1A9 GLY 31 HA2 -0.06 -0.02 0.40 -0.51 4.01 3.82 2jo1A9 GLY 31 HA3 -0.11 0.07 0.37 -0.51 4.01 3.84 2jo1A9 ILE 32 H 0.02 0.73 0.01 -0.55 8.25 8.46 2jo1A9 ILE 32 HA 0.01 0.01 0.48 -0.75 4.18 3.93 2jo1A9 ILE 32 HB 0.04 0.07 0.20 -0.04 1.89 2.16 2jo1A9 ILE 32 HG12 0.05 -0.05 0.05 -0.04 1.49 1.50 2jo1A9 ILE 32 HG13 0.07 0.19 0.13 -0.04 1.21 1.56 2jo1A9 ILE 32 HG23 0.02 -0.02 -0.04 -0.04 0.93 0.85 2jo1A9 ILE 32 HD13 0.07 -0.02 0.00 -0.04 0.88 0.89 2jo1A9 LEU 33 H 0.02 0.65 -0.06 -0.55 8.37 8.43 2jo1A9 LEU 33 HA 0.02 0.01 0.42 -0.75 4.35 4.04 2jo1A9 LEU 33 HB2 0.02 0.15 0.21 -0.04 1.64 1.98 2jo1A9 LEU 33 HB3 0.02 -0.03 -0.02 -0.04 1.64 1.57 2jo1A9 LEU 33 HG 0.02 -0.04 0.05 -0.04 1.64 1.63 2jo1A9 LEU 33 HD13 0.02 0.05 0.04 -0.04 0.93 1.00 2jo1A9 LEU 33 HD23 0.02 -0.01 -0.02 -0.04 0.89 0.84 2jo1A9 ILE 34 H 0.01 0.74 -0.15 -0.55 8.25 8.30 2jo1A9 ILE 34 HA 0.02 -0.05 0.41 -0.75 4.18 3.80 2jo1A9 ILE 34 HB -0.01 0.19 0.22 -0.04 1.89 2.24 2jo1A9 ILE 34 HG12 0.01 -0.09 0.04 -0.04 1.49 1.41 2jo1A9 ILE 34 HG13 0.01 0.01 0.10 -0.04 1.21 1.29 2jo1A9 ILE 34 HG23 -0.00 -0.03 -0.11 -0.04 0.93 0.74 2jo1A9 ILE 34 HD13 -0.01 -0.02 -0.10 -0.04 0.88 0.71 2jo1A9 VAL 35 H -0.00 0.60 -0.15 -0.55 8.24 8.13 2jo1A9 VAL 35 HA -0.00 -0.00 0.43 -0.75 4.13 3.80 2jo1A9 VAL 35 HB -0.00 0.10 0.23 -0.04 2.12 2.41 2jo1A9 VAL 35 HG13 -0.00 -0.02 -0.07 -0.04 0.97 0.84 2jo1A9 VAL 35 HG23 -0.02 -0.03 0.07 -0.04 0.95 0.93 2jo1A9 LEU 36 H 0.01 0.58 -0.07 -0.55 8.37 8.34 2jo1A9 LEU 36 HA 0.00 0.02 0.46 -0.75 4.35 4.08 2jo1A9 LEU 36 HB2 0.01 0.11 0.15 -0.04 1.64 1.87 2jo1A9 LEU 36 HB3 0.00 -0.05 0.05 -0.04 1.64 1.60 2jo1A9 LEU 36 HG 0.00 -0.02 0.08 -0.04 1.64 1.67 2jo1A9 LEU 36 HD13 0.01 0.02 -0.03 -0.04 0.93 0.89 2jo1A9 LEU 36 HD23 -0.00 -0.01 0.03 -0.04 0.89 0.86 2jo1A9 SER 37 H 0.02 0.56 -0.25 -0.55 8.46 8.24 2jo1A9 SER 37 HA 0.04 -0.02 0.43 -0.75 4.49 4.19 2jo1A9 SER 37 HB2 0.03 0.14 0.19 -0.04 3.95 4.27 2jo1A9 SER 37 HB3 0.06 -0.14 0.06 -0.04 3.93 3.87 2jo1A9 ARG 38 H 0.02 0.59 -0.23 -0.55 8.46 8.29 2jo1A9 ARG 38 HA 0.04 -0.04 0.43 -0.75 4.34 4.01 2jo1A9 ARG 38 HB2 0.01 0.29 0.19 -0.04 1.90 2.35 2jo1A9 ARG 38 HB3 0.02 -0.07 0.04 -0.04 1.80 1.75 2jo1A9 ARG 38 HG2 0.01 0.23 0.11 -0.04 1.67 1.98 2jo1A9 ARG 38 HG3 0.01 -0.03 0.04 -0.04 1.67 1.65 2jo1A9 ARG 38 HD2 0.02 -0.05 0.07 -0.04 3.22 3.22 2jo1A9 ARG 38 HD3 0.02 -0.05 0.01 -0.04 3.22 3.16 2jo1A9 ARG 39 H 0.01 0.39 -0.35 -0.55 8.46 7.96 2jo1A9 ARG 39 HA 0.01 0.02 0.40 -0.75 4.34 4.01 2jo1A9 ARG 39 HB2 -0.01 0.27 0.14 -0.04 1.90 2.27 2jo1A9 ARG 39 HB3 -0.02 -0.04 0.05 -0.04 1.80 1.75 2jo1A9 ARG 39 HG2 -0.00 -0.04 0.05 -0.04 1.67 1.64 2jo1A9 ARG 39 HG3 0.00 0.11 0.11 -0.04 1.67 1.86 2jo1A9 ARG 39 HD2 -0.00 -0.02 0.02 -0.04 3.22 3.17 2jo1A9 ARG 39 HD3 -0.01 0.02 0.06 -0.04 3.22 3.25 2jo1A9 CYS 40 H 0.03 0.42 -0.43 -0.55 8.50 7.97 2jo1A9 CYS 40 HA -0.10 0.05 0.41 -0.75 4.58 4.19 2jo1A9 CYS 40 HB2 0.11 -0.06 0.09 -0.04 2.97 3.06 2jo1A9 CYS 40 HB3 0.07 0.07 0.20 -0.04 2.97 3.26 2jo1A9 ARG 41 H 0.11 0.36 -0.11 -0.55 8.46 8.28 2jo1A9 ARG 41 HA 0.21 0.01 0.46 -0.75 4.34 4.26 2jo1A9 ARG 41 HB2 0.08 -0.05 0.16 -0.04 1.90 2.05 2jo1A9 ARG 41 HB3 0.06 0.15 0.15 -0.04 1.80 2.11 2jo1A9 ARG 41 HG2 0.06 0.04 -0.09 -0.04 1.67 1.63 2jo1A9 ARG 41 HG3 0.06 -0.09 0.09 -0.04 1.67 1.69 2jo1A9 ARG 41 HD2 0.03 0.06 0.00 -0.04 3.22 3.27 2jo1A9 ARG 41 HD3 0.02 -0.01 -0.01 -0.04 3.22 3.19 2jo1A9 CYS 42 H 0.05 0.30 -0.20 -0.55 8.50 8.11 2jo1A9 CYS 42 HA 0.04 0.04 0.50 -0.75 4.58 4.41 2jo1A9 CYS 42 HB2 0.02 0.05 0.12 -0.04 2.97 3.12 2jo1A9 CYS 42 HB3 0.01 0.03 -0.04 -0.04 2.97 2.93 2jo1A9 LYS 43 H 0.01 0.47 -0.16 -0.55 8.42 8.18 2jo1A9 LYS 43 HA -0.03 0.09 0.43 -0.75 4.32 4.06 2jo1A9 LYS 43 HB2 -0.13 0.01 0.14 -0.04 1.87 1.84 2jo1A9 LYS 43 HB3 -0.15 -0.06 -0.01 -0.04 1.79 1.52 2jo1A9 LYS 43 HG2 -0.05 -0.02 -0.02 -0.04 1.46 1.33 2jo1A9 LYS 43 HG3 -0.03 0.08 0.03 -0.04 1.46 1.50 2jo1A9 LYS 43 HD2 -0.07 -0.04 -0.15 -0.04 1.69 1.39 2jo1A9 LYS 43 HD3 -0.09 -0.03 -0.04 -0.04 1.68 1.48 2jo1A9 LYS 43 HE2 -0.03 0.01 -0.02 -0.04 2.99 2.91 2jo1A9 LYS 43 HE3 -0.03 -0.04 -0.02 -0.04 2.99 2.85 2jo1A9 PHE 44 H 0.11 0.63 -0.12 -0.55 8.34 8.41 2jo1A9 PHE 44 HA 0.01 0.03 0.45 -0.75 4.62 4.36 2jo1A9 PHE 44 HB2 0.02 0.16 0.29 -0.04 3.15 3.58 2jo1A9 PHE 44 HB3 0.02 -0.22 0.17 -0.04 3.06 2.99 2jo1A9 PHE 44 HD2 0.02 0.05 -0.07 -0.04 7.28 7.24 2jo1A9 PHE 44 HE2 0.02 0.00 -0.04 -0.04 7.38 7.32 2jo1A9 PHE 44 HZ 0.00 -0.02 -0.01 -0.04 7.32 7.24 2jo1A9 ASN 45 H 0.15 0.37 -0.15 -0.55 8.53 8.35 2jo1A9 ASN 45 HA 0.09 -0.01 0.73 -0.75 4.76 4.82 2jo1A9 ASN 45 HB2 0.06 0.17 0.23 -0.04 2.88 3.30 2jo1A9 ASN 45 HB3 0.04 -0.20 0.06 -0.04 2.79 2.66 2jo1A9 ASN 45 HD21 0.05 0.12 0.10 -0.04 7.03 7.26 2jo1A9 ASN 45 HD22 0.03 -0.06 0.01 -0.04 7.74 7.68 2jo1A9 GLN 46 H 0.05 0.16 0.20 -0.55 8.47 8.34 2jo1A9 GLN 46 HA 0.02 0.32 0.46 -0.75 4.36 4.41 2jo1A9 GLN 46 HB2 0.01 0.00 0.04 -0.04 2.15 2.17 2jo1A9 GLN 46 HB3 0.02 0.09 0.09 -0.04 2.02 2.18 2jo1A9 GLN 46 HG2 0.03 -0.08 0.18 -0.04 2.40 2.50 2jo1A9 GLN 46 HG3 0.02 0.00 -0.07 -0.04 2.39 2.30 2jo1A9 GLN 46 HE21 0.03 -0.04 0.06 -0.04 6.97 6.98 2jo1A9 GLN 46 HE22 0.02 -0.01 0.03 -0.04 7.69 7.69 2jo1A9 GLN 47 H 0.03 -0.00 -0.10 -0.55 8.47 7.84 2jo1A9 GLN 47 HA 0.01 0.07 0.30 -0.75 4.36 4.00 2jo1A9 GLN 47 HB2 0.02 -0.05 0.02 -0.04 2.15 2.10 2jo1A9 GLN 47 HB3 0.01 0.03 -0.01 -0.04 2.02 2.01 2jo1A9 GLN 47 HG2 0.01 0.04 0.02 -0.04 2.40 2.43 2jo1A9 GLN 47 HG3 0.02 -0.07 0.07 -0.04 2.39 2.37 2jo1A9 GLN 47 HE21 0.01 0.01 0.00 -0.04 6.97 6.95 2jo1A9 GLN 47 HE22 0.01 -0.01 0.00 -0.04 7.69 7.66 2jo1A9 GLN 48 H 0.03 0.02 -0.49 -0.55 8.47 7.48 2jo1A9 GLN 48 HA 0.01 -0.02 0.39 -0.75 4.36 3.98 2jo1A9 GLN 48 HB2 0.03 -0.14 0.11 -0.04 2.15 2.10 2jo1A9 GLN 48 HB3 0.03 0.33 0.14 -0.04 2.02 2.48 2jo1A9 GLN 48 HG2 0.02 -0.04 0.01 -0.04 2.40 2.36 2jo1A9 GLN 48 HG3 0.02 0.01 -0.05 -0.04 2.39 2.33 2jo1A9 GLN 48 HE21 0.01 0.01 0.04 -0.04 6.97 6.99 2jo1A9 GLN 48 HE22 0.01 -0.04 0.02 -0.04 7.69 7.64 2jo1A9 ARG 49 H 0.02 0.37 -0.19 -0.55 8.46 8.11 2jo1A9 ARG 49 HA 0.01 0.04 0.74 -0.75 4.34 4.38 2jo1A9 ARG 49 HB2 0.01 -0.05 -0.18 -0.04 1.90 1.64 2jo1A9 ARG 49 HB3 0.01 0.10 -0.04 -0.04 1.80 1.82 2jo1A9 ARG 49 HG2 0.00 0.20 -0.14 -0.04 1.67 1.68 2jo1A9 ARG 49 HG3 0.00 -0.07 0.10 -0.04 1.67 1.67 2jo1A9 ARG 49 HD2 -0.00 -0.05 -0.01 -0.04 3.22 3.11 2jo1A9 ARG 49 HD3 0.00 -0.05 -0.05 -0.04 3.22 3.08 2jo1A9 THR 50 H 0.00 0.06 0.13 -0.55 8.28 7.92 2jo1A9 THR 50 HA 0.00 0.15 0.68 -0.75 4.39 4.46 2jo1A9 THR 50 HB 0.00 -0.05 0.11 -0.04 4.32 4.35 2jo1A9 THR 50 HG23 0.00 0.00 -0.03 -0.04 1.22 1.16 2jo1A9 GLY 51 H -0.00 0.24 0.21 -0.55 8.43 8.34 2jo1A9 GLY 51 HA2 -0.01 0.04 0.47 -0.51 4.01 4.01 2jo1A9 GLY 51 HA3 -0.01 0.08 0.30 -0.51 4.01 3.87 2jo1A9 GLU 52 H -0.01 0.08 0.13 -0.55 8.60 8.25 2jo1A9 GLU 52 HA -0.01 0.07 0.52 -0.75 4.29 4.11 2jo1A9 GLU 52 HB2 -0.01 -0.04 0.15 -0.04 2.09 2.14 2jo1A9 GLU 52 HB3 -0.01 0.10 0.04 -0.04 1.99 2.07 2jo1A9 GLU 52 HG2 -0.01 0.01 0.08 -0.04 2.34 2.39 2jo1A9 GLU 52 HG3 -0.01 -0.04 0.02 -0.04 2.34 2.27 2jo1A9 PRO 53 HA -0.00 0.01 0.37 -0.51 4.44 4.31 2jo1A9 PRO 53 HB2 -0.01 -0.01 0.01 -0.04 2.28 2.24 2jo1A9 PRO 53 HB3 -0.00 0.02 0.10 -0.04 2.02 2.10 2jo1A9 PRO 53 HG2 -0.00 0.01 0.09 -0.04 2.03 2.08 2jo1A9 PRO 53 HG3 -0.00 0.04 0.12 -0.04 2.03 2.14 2jo1A9 PRO 53 HD2 -0.01 0.05 0.23 -0.04 3.68 3.91 2jo1A9 PRO 53 HD3 -0.00 0.15 0.23 -0.04 3.65 3.99 2jo1A9 ASP 54 H 0.00 0.14 0.22 -0.55 8.40 8.22 2jo1A9 ASP 54 HA -0.02 0.10 0.82 -0.75 4.63 4.77 2jo1A9 ASP 54 HB2 0.00 -0.03 0.04 -0.04 2.71 2.68 2jo1A9 ASP 54 HB3 -0.04 -0.01 0.11 -0.04 2.70 2.72 2jo1A9 GLU 55 H -0.02 0.09 0.13 -0.55 8.60 8.26 2jo1A9 GLU 55 HA 0.03 0.03 0.45 -0.75 4.29 4.05 2jo1A9 GLU 55 HB2 0.08 0.06 0.07 -0.04 2.09 2.25 2jo1A9 GLU 55 HB3 0.07 -0.07 0.14 -0.04 1.99 2.10 2jo1A9 GLU 55 HG2 -0.01 -0.02 0.07 -0.04 2.34 2.35 2jo1A9 GLU 55 HG3 0.02 0.00 0.04 -0.04 2.34 2.36 2jo1A9 GLU 56 H 0.06 0.02 0.15 -0.55 8.60 8.29 2jo1A9 GLU 56 HA 0.06 -0.00 0.40 -0.75 4.29 3.99 2jo1A9 GLU 56 HB2 0.06 -0.02 0.07 -0.04 2.09 2.16 2jo1A9 GLU 56 HB3 0.04 0.03 0.09 -0.04 1.99 2.11 2jo1A9 GLU 56 HG2 0.03 0.02 0.11 -0.04 2.34 2.46 2jo1A9 GLU 56 HG3 0.04 -0.05 0.15 -0.04 2.34 2.44 2jo1A9 GLU 57 H 0.06 -0.01 0.20 -0.55 8.60 8.31 2jo1A9 GLU 57 HA 0.20 0.30 0.43 -0.75 4.29 4.46 2jo1A9 GLU 57 HB2 0.02 -0.06 0.08 -0.04 2.09 2.09 2jo1A9 GLU 57 HB3 0.04 -0.01 -0.02 -0.04 1.99 1.96 2jo1A9 GLU 57 HG2 0.04 -0.07 0.11 -0.04 2.34 2.38 2jo1A9 GLU 57 HG3 0.07 0.18 0.20 -0.04 2.34 2.75 2jo1A9 GLY 58 H 0.04 0.20 0.16 -0.55 8.43 8.29 2jo1A9 GLY 58 HA2 -0.37 0.13 0.87 -0.51 4.01 4.14 2jo1A9 GLY 58 HA3 -1.65 0.04 0.30 -0.51 4.01 2.19 2jo1A9 THR 59 H -0.23 0.22 0.01 -0.55 8.28 7.72 2jo1A9 THR 59 HA -0.13 0.15 0.68 -0.75 4.39 4.34 2jo1A9 THR 59 HB -0.06 -0.06 0.18 -0.04 4.32 4.33 2jo1A9 THR 59 HG23 -0.04 0.04 -0.14 -0.04 1.22 1.03 2jo1A9 PHE 60 H -0.07 0.22 0.03 -0.55 8.34 7.97 2jo1A9 PHE 60 HA -0.08 0.16 0.53 -0.75 4.62 4.47 2jo1A9 PHE 60 HB2 -0.12 0.04 0.12 -0.04 3.15 3.15 2jo1A9 PHE 60 HB3 -0.06 0.01 0.09 -0.04 3.06 3.06 2jo1A9 PHE 60 HD2 -0.03 -0.00 -0.06 -0.04 7.28 7.14 2jo1A9 PHE 60 HE2 -0.01 0.03 -0.02 -0.04 7.38 7.33 2jo1A9 PHE 60 HZ -0.01 0.03 -0.01 -0.04 7.32 7.29 2jo1A9 ARG 61 H 0.08 0.13 -0.02 -0.55 8.46 8.10 2jo1A9 ARG 61 HA -0.03 0.12 0.41 -0.75 4.34 4.09 2jo1A9 ARG 61 HB2 0.03 0.02 0.01 -0.04 1.90 1.91 2jo1A9 ARG 61 HB3 0.03 0.07 0.04 -0.04 1.80 1.89 2jo1A9 ARG 61 HG2 0.18 -0.06 0.03 -0.04 1.67 1.78 2jo1A9 ARG 61 HG3 0.11 0.03 0.04 -0.04 1.67 1.81 2jo1A9 ARG 61 HD2 0.10 0.04 -0.01 -0.04 3.22 3.31 2jo1A9 ARG 61 HD3 0.06 0.04 -0.03 -0.04 3.22 3.26 2jo1A9 SER 62 H -0.06 0.03 -0.53 -0.55 8.46 7.35 2jo1A9 SER 62 HA -0.05 0.07 0.37 -0.75 4.49 4.13 2jo1A9 SER 62 HB2 -0.07 0.17 -0.00 -0.04 3.95 4.01 2jo1A9 SER 62 HB3 -0.04 0.03 0.07 -0.04 3.93 3.94 2jo1A9 SER 63 H -0.20 0.32 -0.40 -0.55 8.46 7.64 2jo1A9 SER 63 HA -0.12 0.05 0.43 -0.75 4.49 4.09 2jo1A9 SER 63 HB2 -0.29 0.04 0.19 -0.04 3.95 3.85 2jo1A9 SER 63 HB3 -0.42 0.06 0.05 -0.04 3.93 3.58 2jo1A9 ILE 64 H -0.19 0.31 -0.37 -0.55 8.25 7.45 2jo1A9 ILE 64 HA -0.11 0.05 0.43 -0.75 4.18 3.79 2jo1A9 ILE 64 HB -0.12 0.01 0.17 -0.04 1.89 1.91 2jo1A9 ILE 64 HG12 -0.05 -0.01 0.06 -0.04 1.49 1.45 2jo1A9 ILE 64 HG13 -0.07 -0.01 0.05 -0.04 1.21 1.13 2jo1A9 ILE 64 HG23 -0.04 -0.01 -0.10 -0.04 0.93 0.74 2jo1A9 ILE 64 HD13 -0.01 -0.00 0.00 -0.04 0.88 0.82 2jo1A9 ARG 65 H -0.07 0.32 -0.33 -0.55 8.46 7.83 2jo1A9 ARG 65 HA -0.03 0.04 0.38 -0.75 4.34 3.97 2jo1A9 ARG 65 HB2 -0.04 0.24 0.15 -0.04 1.90 2.21 2jo1A9 ARG 65 HB3 -0.03 -0.05 0.05 -0.04 1.80 1.74 2jo1A9 ARG 65 HG2 -0.02 -0.02 0.04 -0.04 1.67 1.63 2jo1A9 ARG 65 HG3 -0.04 0.03 0.09 -0.04 1.67 1.72 2jo1A9 ARG 65 HD2 -0.02 0.01 0.05 -0.04 3.22 3.21 2jo1A9 ARG 65 HD3 -0.02 -0.01 0.02 -0.04 3.22 3.18 2jo1A9 ARG 66 H -0.06 0.36 -0.45 -0.55 8.46 7.75 2jo1A9 ARG 66 HA -0.04 -0.04 0.42 -0.75 4.34 3.94 2jo1A9 ARG 66 HB2 -0.06 -0.01 0.18 -0.04 1.90 1.98 2jo1A9 ARG 66 HB3 -0.06 0.15 0.11 -0.04 1.80 1.95 2jo1A9 ARG 66 HG2 -0.03 -0.07 0.04 -0.04 1.67 1.57 2jo1A9 ARG 66 HG3 -0.03 -0.04 0.09 -0.04 1.67 1.65 2jo1A9 ARG 66 HD2 -0.04 0.03 -0.01 -0.04 3.22 3.15 2jo1A9 ARG 66 HD3 -0.03 0.01 0.01 -0.04 3.22 3.17 2jo1A9 LEU 67 H -0.05 0.36 -0.42 -0.55 8.37 7.72 2jo1A9 LEU 67 HA -0.03 0.01 0.32 -0.75 4.35 3.90 2jo1A9 LEU 67 HB2 -0.05 -0.06 0.18 -0.04 1.64 1.68 2jo1A9 LEU 67 HB3 -0.03 0.06 0.02 -0.04 1.64 1.65 2jo1A9 LEU 67 HG -0.02 0.02 0.10 -0.04 1.64 1.70 2jo1A9 LEU 67 HD13 -0.03 -0.02 0.02 -0.04 0.93 0.86 2jo1A9 LEU 67 HD23 -0.02 -0.02 -0.02 -0.04 0.89 0.79 2jo1A9 SER 68 H -0.03 0.48 -0.58 -0.55 8.46 7.79 2jo1A9 SER 68 HA -0.02 0.02 0.45 -0.75 4.49 4.19 2jo1A9 SER 68 HB2 -0.02 0.03 0.17 -0.04 3.95 4.09 2jo1A9 SER 68 HB3 -0.01 -0.07 0.05 -0.04 3.93 3.85 2jo1A9 THR 69 H -0.02 0.16 0.04 -0.55 8.28 7.91 2jo1A9 THR 69 HA -0.01 0.18 0.82 -0.75 4.39 4.62 2jo1A9 THR 69 HB -0.02 -0.01 0.13 -0.04 4.32 4.37 2jo1A9 THR 69 HG23 -0.01 -0.05 -0.06 -0.04 1.22 1.06 2jo1A9 ARG 70 H -0.02 0.47 0.23 -0.55 8.46 8.58 2jo1A9 ARG 70 HA -0.02 -0.07 0.32 -0.75 4.34 3.81 2jo1A9 ARG 70 HB2 -0.02 -0.07 0.09 -0.04 1.90 1.86 2jo1A9 ARG 70 HB3 -0.03 -0.04 -0.13 -0.04 1.80 1.56 2jo1A9 ARG 70 HG2 -0.02 -0.05 -0.04 -0.04 1.67 1.53 2jo1A9 ARG 70 HG3 -0.02 0.02 -0.65 -0.04 1.67 0.97 2jo1A9 ARG 70 HD2 -0.01 0.23 -0.44 -0.04 3.22 2.96 2jo1A9 ARG 70 HD3 -0.01 -0.11 -0.00 -0.04 3.22 3.06 2jo1A9 ARG 71 H -0.01 -0.06 -0.26 -0.55 8.46 7.58 2jo1A9 ARG 71 HA -0.01 0.14 0.64 -0.75 4.34 4.36 2jo1A9 ARG 71 HB2 -0.01 -0.05 0.05 -0.04 1.90 1.84 2jo1A9 ARG 71 HB3 -0.01 -0.07 -0.02 -0.04 1.80 1.66 2jo1A9 ARG 71 HG2 -0.01 0.32 0.02 -0.04 1.67 1.96 2jo1A9 ARG 71 HG3 -0.01 -0.05 0.02 -0.04 1.67 1.58 2jo1A9 ARG 71 HD2 -0.01 -0.04 0.03 -0.04 3.22 3.16 2jo1A9 ARG 71 HD3 -0.01 -0.13 0.11 -0.04 3.22 3.15 2jo1A9 ARG 72 H -0.01 0.14 0.09 -0.55 8.46 8.13 2jo1A9 ARG 72 HA -0.01 0.09 0.13 -0.75 4.34 3.80 2jo1A9 ARG 72 HB2 -0.01 0.01 0.07 -0.04 1.90 1.93 2jo1A9 ARG 72 HB3 -0.01 0.03 0.10 -0.04 1.80 1.88 2jo1A9 ARG 72 HG2 -0.01 -0.04 0.04 -0.04 1.67 1.63 2jo1A9 ARG 72 HG3 -0.01 0.02 -0.03 -0.04 1.67 1.61 2jo1A9 ARG 72 HD2 -0.01 -0.00 0.01 -0.04 3.22 3.18 2jo1A9 ARG 72 HD3 -0.01 0.00 0.02 -0.04 3.22 3.20