============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. PHE 3 1.000 -13.791 26.793 -11.514 -99.200 -91.000 PHE 14 1.000 3.324 15.175 8.189 -99.200 -91.000 TYR 18 0.840 14.796 9.077 8.952 -99.200 -91.000 HIS 38 0.900 -0.356 11.488 -5.512 -99.200 -91.000 HIS 58 0.900 3.412 -6.802 8.973 -99.200 -91.000 PHE 77 1.000 -5.463 -17.483 -7.810 -99.200 -91.000 TYR 81 0.840 0.440 -4.654 -0.899 -99.200 -91.000 HIS 91 0.900 11.788 15.486 20.205 -99.200 -91.000 PHE 109 1.000 -9.257 -19.711 -15.363 -99.200 -91.000 TYR 125 0.840 -0.372 -9.520 -9.675 -99.200 -91.000 PHE 143 1.000 -0.804 12.645 12.129 -99.200 -91.000 HIS 150 0.900 -16.457 13.729 18.323 -99.200 -91.000 HIS 151 0.900 -19.058 17.990 25.082 -99.200 -91.000 HIS 152 0.900 -21.274 10.011 24.292 -99.200 -91.000 HIS 153 0.900 -13.456 11.462 24.708 -99.200 -91.000 HIS 154 0.900 -15.685 6.079 30.732 -99.200 -91.000 HIS 155 0.900 -10.366 8.610 33.249 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jxpA9 MET 1 HA 0.08 -0.09 0.14 -0.75 4.52 3.91 2jxpA9 MET 1 HB2 0.01 0.01 -0.02 -0.04 2.15 2.11 2jxpA9 MET 1 HB3 0.05 -0.06 0.04 -0.04 2.03 2.02 2jxpA9 MET 1 HG2 0.03 0.01 0.02 -0.04 2.63 2.65 2jxpA9 MET 1 HG3 0.07 -0.01 0.04 -0.04 2.56 2.61 2jxpA9 MET 1 HE3 0.03 -0.00 0.01 -0.04 2.10 2.10 2jxpA9 GLY 2 H 0.10 0.02 0.05 -0.55 8.43 8.06 2jxpA9 GLY 2 HA2 0.02 -0.00 0.31 -0.51 4.01 3.82 2jxpA9 GLY 2 HA3 -0.07 0.23 0.81 -0.51 4.01 4.47 2jxpA9 PHE 3 H 0.24 0.09 0.14 -0.55 8.34 8.25 2jxpA9 PHE 3 HA -0.00 0.20 0.85 -0.75 4.62 4.91 2jxpA9 PHE 3 HB2 0.00 -0.02 0.12 -0.04 3.15 3.21 2jxpA9 PHE 3 HB3 0.00 0.02 -0.06 -0.04 3.06 2.98 2jxpA9 PHE 3 HD2 0.00 -0.06 -0.02 -0.04 7.28 7.16 2jxpA9 PHE 3 HE2 0.00 0.01 -0.05 -0.04 7.38 7.30 2jxpA9 PHE 3 HZ 0.00 0.01 -0.05 -0.04 7.32 7.24 2jxpA9 LYS 4 H 0.07 0.19 0.06 -0.55 8.42 8.18 2jxpA9 LYS 4 HA 0.04 0.14 0.39 -0.75 4.32 4.14 2jxpA9 LYS 4 HB2 0.03 -0.03 0.20 -0.04 1.87 2.03 2jxpA9 LYS 4 HB3 0.02 0.03 0.13 -0.04 1.79 1.92 2jxpA9 LYS 4 HG2 0.00 0.03 -0.04 -0.04 1.46 1.41 2jxpA9 LYS 4 HG3 -0.01 0.03 0.02 -0.04 1.46 1.45 2jxpA9 LYS 4 HD2 0.00 -0.01 0.02 -0.04 1.69 1.66 2jxpA9 LYS 4 HD3 -0.01 0.02 0.01 -0.04 1.68 1.65 2jxpA9 LYS 4 HE2 -0.02 0.02 0.04 -0.04 2.99 3.00 2jxpA9 LYS 4 HE3 0.01 -0.02 0.05 -0.04 2.99 2.99 2jxpA9 LEU 5 H 0.08 0.60 0.13 -0.55 8.37 8.63 2jxpA9 LEU 5 HA 0.03 0.20 0.72 -0.75 4.35 4.56 2jxpA9 LEU 5 HB2 0.05 0.05 0.01 -0.04 1.64 1.71 2jxpA9 LEU 5 HB3 0.02 -0.21 0.18 -0.04 1.64 1.58 2jxpA9 LEU 5 HG 0.01 0.01 -0.04 -0.04 1.64 1.57 2jxpA9 LEU 5 HD13 0.03 0.04 0.02 -0.04 0.93 0.98 2jxpA9 LEU 5 HD23 0.12 -0.01 -0.47 -0.04 0.89 0.49 2jxpA9 ARG 6 H 0.02 0.13 0.08 -0.55 8.46 8.13 2jxpA9 ARG 6 HA 0.01 0.11 0.46 -0.75 4.34 4.17 2jxpA9 ARG 6 HB2 0.00 0.04 0.08 -0.04 1.90 1.99 2jxpA9 ARG 6 HB3 0.01 -0.01 0.01 -0.04 1.80 1.77 2jxpA9 ARG 6 HG2 0.00 -0.18 -0.32 -0.04 1.67 1.13 2jxpA9 ARG 6 HG3 0.00 0.05 -0.01 -0.04 1.67 1.67 2jxpA9 ARG 6 HD2 0.00 0.08 -0.22 -0.04 3.22 3.04 2jxpA9 ARG 6 HD3 0.00 -0.16 -0.26 -0.04 3.22 2.77 2jxpA9 GLY 7 H 0.02 0.06 -0.22 -0.55 8.43 7.74 2jxpA9 GLY 7 HA2 0.03 0.00 0.30 -0.51 4.01 3.84 2jxpA9 GLY 7 HA3 0.02 0.20 0.58 -0.51 4.01 4.30 2jxpA9 GLN 8 H 0.01 0.24 -0.46 -0.55 8.47 7.72 2jxpA9 GLN 8 HA 0.01 0.19 0.55 -0.75 4.36 4.36 2jxpA9 GLN 8 HB2 0.00 -0.14 0.10 -0.04 2.15 2.07 2jxpA9 GLN 8 HB3 0.01 0.08 0.08 -0.04 2.02 2.14 2jxpA9 GLN 8 HG2 0.01 0.03 0.01 -0.04 2.40 2.41 2jxpA9 GLN 8 HG3 0.00 -0.01 0.00 -0.04 2.39 2.34 2jxpA9 GLN 8 HE21 0.01 0.03 -0.04 -0.04 6.97 6.93 2jxpA9 GLN 8 HE22 0.01 -0.02 -0.04 -0.04 7.69 7.60 2jxpA9 VAL 9 H 0.01 -0.01 -0.01 -0.55 8.24 7.68 2jxpA9 VAL 9 HA 0.01 0.04 0.39 -0.75 4.13 3.82 2jxpA9 VAL 9 HB 0.03 0.26 0.00 -0.04 2.12 2.37 2jxpA9 VAL 9 HG13 0.05 -0.00 -0.10 -0.04 0.97 0.88 2jxpA9 VAL 9 HG23 0.05 -0.02 -0.07 -0.04 0.95 0.87 2jxpA9 SER 10 H 0.01 0.16 -0.00 -0.55 8.46 8.09 2jxpA9 SER 10 HA -0.00 0.06 0.54 -0.75 4.49 4.33 2jxpA9 SER 10 HB2 0.00 0.02 -0.04 -0.04 3.95 3.90 2jxpA9 SER 10 HB3 0.01 0.14 -0.15 -0.04 3.93 3.89 2jxpA9 GLU 11 H -0.02 0.17 0.08 -0.55 8.60 8.28 2jxpA9 GLU 11 HA -0.04 0.09 0.74 -0.75 4.29 4.32 2jxpA9 GLU 11 HB2 -0.04 0.01 0.12 -0.04 2.09 2.13 2jxpA9 GLU 11 HB3 -0.05 0.10 -0.00 -0.04 1.99 2.00 2jxpA9 GLU 11 HG2 -0.02 0.07 0.00 -0.04 2.34 2.36 2jxpA9 GLU 11 HG3 -0.02 0.03 -0.05 -0.04 2.34 2.26 2jxpA9 LEU 12 H -0.13 0.11 0.24 -0.55 8.37 8.05 2jxpA9 LEU 12 HA -0.21 0.27 0.91 -0.75 4.35 4.56 2jxpA9 LEU 12 HB2 -1.24 -0.04 0.07 -0.04 1.64 0.39 2jxpA9 LEU 12 HB3 -0.29 0.04 0.08 -0.04 1.64 1.44 2jxpA9 LEU 12 HG -0.12 0.03 0.11 -0.04 1.64 1.62 2jxpA9 LEU 12 HD13 -0.19 0.03 0.16 -0.04 0.93 0.89 2jxpA9 LEU 12 HD23 0.01 0.00 -0.05 -0.04 0.89 0.81 2jxpA9 PRO 13 HA -0.08 0.08 0.26 -0.51 4.44 4.19 2jxpA9 PRO 13 HB2 0.07 0.01 0.12 -0.04 2.28 2.43 2jxpA9 PRO 13 HB3 -0.05 0.02 0.12 -0.04 2.02 2.07 2jxpA9 PRO 13 HG2 0.27 0.03 0.03 -0.04 2.03 2.31 2jxpA9 PRO 13 HG3 -0.05 0.02 0.10 -0.04 2.03 2.06 2jxpA9 PRO 13 HD2 -0.41 0.13 0.26 -0.04 3.68 3.61 2jxpA9 PRO 13 HD3 -0.17 0.22 0.28 -0.04 3.65 3.94 2jxpA9 PHE 14 H -0.73 0.11 -0.67 -0.55 8.34 6.49 2jxpA9 PHE 14 HA 0.04 0.18 0.93 -0.75 4.62 5.01 2jxpA9 PHE 14 HB2 0.05 -0.09 -0.03 -0.04 3.15 3.04 2jxpA9 PHE 14 HB3 0.07 0.10 -0.10 -0.04 3.06 3.09 2jxpA9 PHE 14 HD2 0.11 -0.01 -0.23 -0.04 7.28 7.12 2jxpA9 PHE 14 HE2 0.25 0.02 -0.05 -0.04 7.38 7.56 2jxpA9 PHE 14 HZ 0.08 0.19 -0.03 -0.04 7.32 7.52 2jxpA9 GLU 15 H 0.16 0.16 0.15 -0.55 8.60 8.52 2jxpA9 GLU 15 HA 0.08 0.21 0.70 -0.75 4.29 4.53 2jxpA9 GLU 15 HB2 0.05 0.08 0.16 -0.04 2.09 2.34 2jxpA9 GLU 15 HB3 0.04 0.03 -0.02 -0.04 1.99 2.01 2jxpA9 GLU 15 HG2 0.07 -0.06 0.08 -0.04 2.34 2.40 2jxpA9 GLU 15 HG3 0.06 0.02 -0.10 -0.04 2.34 2.28 2jxpA9 ARG 16 H 0.21 0.03 -0.06 -0.55 8.46 8.09 2jxpA9 ARG 16 HA 0.09 0.39 0.82 -0.75 4.34 4.89 2jxpA9 ARG 16 HB2 0.05 0.15 0.08 -0.04 1.90 2.14 2jxpA9 ARG 16 HB3 0.06 0.10 -0.04 -0.04 1.80 1.88 2jxpA9 ARG 16 HG2 0.08 -0.21 -0.05 -0.04 1.67 1.45 2jxpA9 ARG 16 HG3 0.04 -0.20 0.02 -0.04 1.67 1.50 2jxpA9 ARG 16 HD2 0.02 0.28 -0.17 -0.04 3.22 3.31 2jxpA9 ARG 16 HD3 0.03 0.03 -0.09 -0.04 3.22 3.15 2jxpA9 VAL 17 H 0.07 0.69 0.39 -0.55 8.24 8.83 2jxpA9 VAL 17 HA -0.06 0.14 1.02 -0.75 4.13 4.48 2jxpA9 VAL 17 HB -0.08 0.02 0.01 -0.04 2.12 2.03 2jxpA9 VAL 17 HG13 -0.04 -0.01 -0.24 -0.04 0.97 0.63 2jxpA9 VAL 17 HG23 0.04 0.02 -0.17 -0.04 0.95 0.80 2jxpA9 TYR 18 H 0.02 0.63 0.33 -0.55 8.29 8.72 2jxpA9 TYR 18 HA -0.03 0.26 0.95 -0.75 4.56 4.99 2jxpA9 TYR 18 HB2 -0.04 0.06 -0.25 -0.04 3.06 2.80 2jxpA9 TYR 18 HB3 -0.06 -0.03 0.05 -0.04 2.98 2.90 2jxpA9 TYR 18 HD2 -0.03 0.05 -0.14 -0.04 7.15 6.99 2jxpA9 TYR 18 HE2 -0.02 0.02 -0.23 -0.04 6.85 6.58 2jxpA9 ILE 19 H -0.31 0.21 0.16 -0.55 8.25 7.75 2jxpA9 ILE 19 HA -0.23 0.25 0.93 -0.75 4.18 4.37 2jxpA9 ILE 19 HB -0.12 -0.06 0.05 -0.04 1.89 1.71 2jxpA9 ILE 19 HG12 -0.14 0.01 -0.10 -0.04 1.49 1.22 2jxpA9 ILE 19 HG13 -0.11 0.04 0.10 -0.04 1.21 1.21 2jxpA9 ILE 19 HG23 -0.15 0.02 0.02 -0.04 0.93 0.78 2jxpA9 ILE 19 HD13 -0.06 -0.00 0.02 -0.04 0.88 0.80 2jxpA9 THR 20 H -0.18 0.67 0.44 -0.55 8.28 8.66 2jxpA9 THR 20 HA -0.19 0.08 0.62 -0.75 4.39 4.14 2jxpA9 THR 20 HB -0.17 0.06 -0.06 -0.04 4.32 4.11 2jxpA9 THR 20 HG23 -0.04 -0.01 -0.11 -0.04 1.22 1.01 2jxpA9 ALA 21 H -0.06 0.21 0.20 -0.55 8.40 8.21 2jxpA9 ALA 21 HA -0.03 0.35 1.00 -0.75 4.34 4.90 2jxpA9 ALA 21 HB3 -0.03 -0.01 0.09 -0.04 1.41 1.42 2jxpA9 PRO 22 HA -0.00 0.11 0.62 -0.51 4.44 4.65 2jxpA9 PRO 22 HB2 -0.00 -0.02 0.06 -0.04 2.28 2.28 2jxpA9 PRO 22 HB3 -0.00 0.03 0.15 -0.04 2.02 2.15 2jxpA9 PRO 22 HG2 0.01 -0.10 0.07 -0.04 2.03 1.98 2jxpA9 PRO 22 HG3 0.01 0.30 0.23 -0.04 2.03 2.52 2jxpA9 PRO 22 HD2 0.00 -0.04 0.28 -0.04 3.68 3.88 2jxpA9 PRO 22 HD3 -0.00 0.43 0.35 -0.04 3.65 4.39 2jxpA9 ALA 23 H -0.00 0.17 -0.07 -0.55 8.40 7.95 2jxpA9 ALA 23 HA -0.00 0.15 0.37 -0.75 4.34 4.10 2jxpA9 ALA 23 HB3 0.00 0.03 -0.05 -0.04 1.41 1.35 2jxpA9 GLY 24 H -0.00 0.19 0.06 -0.55 8.43 8.13 2jxpA9 GLY 24 HA2 -0.00 0.14 0.55 -0.51 4.01 4.18 2jxpA9 GLY 24 HA3 -0.00 0.05 0.36 -0.51 4.01 3.91 2jxpA9 LEU 25 H 0.00 0.41 0.13 -0.55 8.37 8.37 2jxpA9 LEU 25 HA 0.01 0.21 0.88 -0.75 4.35 4.70 2jxpA9 LEU 25 HB2 0.01 -0.03 0.06 -0.04 1.64 1.64 2jxpA9 LEU 25 HB3 0.03 -0.06 0.08 -0.04 1.64 1.65 2jxpA9 LEU 25 HG 0.02 0.07 -0.10 -0.04 1.64 1.59 2jxpA9 LEU 25 HD13 0.01 0.02 -0.20 -0.04 0.93 0.72 2jxpA9 LEU 25 HD23 0.04 0.04 -0.01 -0.04 0.89 0.92 2jxpA9 THR 26 H 0.01 0.26 0.15 -0.55 8.28 8.15 2jxpA9 THR 26 HA 0.00 0.13 0.33 -0.75 4.39 4.10 2jxpA9 THR 26 HB -0.01 0.04 0.07 -0.04 4.32 4.39 2jxpA9 THR 26 HG23 -0.01 0.03 0.09 -0.04 1.22 1.29 2jxpA9 ILE 27 H 0.04 0.12 -0.26 -0.55 8.25 7.60 2jxpA9 ILE 27 HA 0.04 0.05 0.31 -0.75 4.18 3.84 2jxpA9 ILE 27 HB 0.08 0.04 0.04 -0.04 1.89 2.01 2jxpA9 ILE 27 HG12 -0.00 0.04 -0.09 -0.04 1.49 1.40 2jxpA9 ILE 27 HG13 0.01 -0.02 -0.09 -0.04 1.21 1.08 2jxpA9 ILE 27 HG23 0.01 0.01 -0.17 -0.04 0.93 0.73 2jxpA9 ILE 27 HD13 0.08 0.01 -0.03 -0.04 0.88 0.89 2jxpA9 GLY 28 H 0.00 0.41 -0.47 -0.55 8.43 7.83 2jxpA9 GLY 28 HA2 -0.02 0.04 0.34 -0.51 4.01 3.86 2jxpA9 GLY 28 HA3 -0.02 0.10 0.26 -0.51 4.01 3.84 2jxpA9 SER 29 H 0.00 0.43 -0.31 -0.55 8.46 8.03 2jxpA9 SER 29 HA -0.00 0.18 0.88 -0.75 4.49 4.79 2jxpA9 SER 29 HB2 -0.00 -0.00 -0.01 -0.04 3.95 3.89 2jxpA9 SER 29 HB3 0.00 0.04 0.07 -0.04 3.93 4.01 2jxpA9 ASP 30 H 0.01 0.51 0.13 -0.55 8.40 8.50 2jxpA9 ASP 30 HA 0.02 0.07 0.39 -0.75 4.63 4.36 2jxpA9 ASP 30 HB2 0.03 -0.04 0.10 -0.04 2.71 2.76 2jxpA9 ASP 30 HB3 0.03 0.04 -0.03 -0.04 2.70 2.69 2jxpA9 LEU 31 H 0.01 0.48 -0.15 -0.55 8.37 8.17 2jxpA9 LEU 31 HA 0.01 0.08 0.34 -0.75 4.35 4.02 2jxpA9 LEU 31 HB2 0.00 0.03 0.08 -0.04 1.64 1.71 2jxpA9 LEU 31 HB3 -0.01 0.01 0.05 -0.04 1.64 1.65 2jxpA9 LEU 31 HG 0.00 -0.01 -0.29 -0.04 1.64 1.31 2jxpA9 LEU 31 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.88 2jxpA9 LEU 31 HD23 -0.02 -0.00 -0.11 -0.04 0.89 0.72 2jxpA9 GLU 32 H 0.00 0.19 -0.29 -0.55 8.60 7.96 2jxpA9 GLU 32 HA 0.02 0.00 0.26 -0.75 4.29 3.82 2jxpA9 GLU 32 HB2 0.01 0.10 0.04 -0.04 2.09 2.20 2jxpA9 GLU 32 HB3 0.01 -0.01 0.03 -0.04 1.99 1.98 2jxpA9 GLU 32 HG2 -0.01 0.16 0.05 -0.04 2.34 2.50 2jxpA9 GLU 32 HG3 -0.02 0.03 0.06 -0.04 2.34 2.37 2jxpA9 ARG 33 H 0.02 0.37 -0.42 -0.55 8.46 7.88 2jxpA9 ARG 33 HA 0.04 0.04 0.45 -0.75 4.34 4.11 2jxpA9 ARG 33 HB2 0.04 0.19 0.11 -0.04 1.90 2.20 2jxpA9 ARG 33 HB3 0.05 -0.03 -0.01 -0.04 1.80 1.76 2jxpA9 ARG 33 HG2 0.02 -0.03 0.01 -0.04 1.67 1.63 2jxpA9 ARG 33 HG3 0.02 0.20 0.05 -0.04 1.67 1.89 2jxpA9 ARG 33 HD2 0.02 -0.03 -0.06 -0.04 3.22 3.11 2jxpA9 ARG 33 HD3 0.02 -0.02 -0.02 -0.04 3.22 3.16 2jxpA9 VAL 34 H 0.05 0.38 -0.17 -0.55 8.24 7.95 2jxpA9 VAL 34 HA 0.27 0.01 0.42 -0.75 4.13 4.08 2jxpA9 VAL 34 HB 0.00 0.12 0.17 -0.04 2.12 2.38 2jxpA9 VAL 34 HG13 -0.26 -0.01 -0.12 -0.04 0.97 0.55 2jxpA9 VAL 34 HG23 -0.01 0.04 -0.02 -0.04 0.95 0.92 2jxpA9 ILE 35 H 0.05 0.51 -0.10 -0.55 8.25 8.16 2jxpA9 ILE 35 HA 0.08 -0.02 0.35 -0.75 4.18 3.83 2jxpA9 ILE 35 HB 0.06 0.05 0.06 -0.04 1.89 2.01 2jxpA9 ILE 35 HG12 0.07 -0.03 -0.08 -0.04 1.49 1.41 2jxpA9 ILE 35 HG13 0.04 0.18 -0.09 -0.04 1.21 1.29 2jxpA9 ILE 35 HG23 0.10 0.04 -0.27 -0.04 0.93 0.77 2jxpA9 ILE 35 HD13 0.04 -0.03 -0.17 -0.04 0.88 0.68 2jxpA9 SER 36 H 0.06 0.47 -0.08 -0.55 8.46 8.37 2jxpA9 SER 36 HA 0.05 0.30 0.29 -0.75 4.49 4.38 2jxpA9 SER 36 HB2 0.04 -0.12 0.14 -0.04 3.95 3.98 2jxpA9 SER 36 HB3 0.04 0.03 0.10 -0.04 3.93 4.06 2jxpA9 THR 37 H 0.08 0.20 -0.46 -0.55 8.28 7.55 2jxpA9 THR 37 HA -0.00 0.09 0.63 -0.75 4.39 4.35 2jxpA9 THR 37 HB -0.10 -0.07 0.01 -0.04 4.32 4.11 2jxpA9 THR 37 HG23 0.01 -0.01 0.01 -0.04 1.22 1.19 2jxpA9 HIS 38 H 0.22 0.41 0.11 -0.55 8.41 8.60 2jxpA9 HIS 38 HA 0.01 -0.01 0.35 -0.75 4.63 4.23 2jxpA9 HIS 38 HB2 0.02 0.15 0.16 -0.04 3.26 3.55 2jxpA9 HIS 38 HB3 0.01 -0.09 0.01 -0.04 3.20 3.09 2jxpA9 HIS 38 HD2 0.01 -0.02 -0.00 -0.04 6.97 6.91 2jxpA9 HIS 38 HE1 0.01 -0.05 -0.02 -0.04 7.75 7.65 2jxpA9 THR 39 H 0.11 0.36 -0.04 -0.55 8.28 8.16 2jxpA9 THR 39 HA 0.04 0.11 0.76 -0.75 4.39 4.55 2jxpA9 THR 39 HB 0.01 -0.19 0.28 -0.04 4.32 4.38 2jxpA9 THR 39 HG23 0.05 0.02 -0.01 -0.04 1.22 1.23 2jxpA9 ARG 40 H 0.01 0.04 0.20 -0.55 8.46 8.15 2jxpA9 ARG 40 HA 0.02 0.25 0.67 -0.75 4.34 4.52 2jxpA9 ARG 40 HB2 -0.00 -0.06 0.10 -0.04 1.90 1.89 2jxpA9 ARG 40 HB3 -0.00 0.00 0.04 -0.04 1.80 1.80 2jxpA9 ARG 40 HG2 0.00 -0.05 0.04 -0.04 1.67 1.62 2jxpA9 ARG 40 HG3 0.01 0.01 0.14 -0.04 1.67 1.80 2jxpA9 ARG 40 HD2 0.01 0.14 0.03 -0.04 3.22 3.36 2jxpA9 ARG 40 HD3 0.01 -0.04 -0.01 -0.04 3.22 3.13 2jxpA9 ALA 41 H 0.04 -0.02 -0.16 -0.55 8.40 7.71 2jxpA9 ALA 41 HA 0.08 0.09 0.42 -0.75 4.34 4.18 2jxpA9 ALA 41 HB3 0.15 0.01 -0.11 -0.04 1.41 1.42 2jxpA9 LYS 42 H 0.08 0.60 0.19 -0.55 8.42 8.73 2jxpA9 LYS 42 HA 0.05 0.19 0.88 -0.75 4.32 4.69 2jxpA9 LYS 42 HB2 0.04 0.12 0.19 -0.04 1.87 2.18 2jxpA9 LYS 42 HB3 0.04 -0.02 0.02 -0.04 1.79 1.79 2jxpA9 LYS 42 HG2 0.03 -0.04 0.04 -0.04 1.46 1.45 2jxpA9 LYS 42 HG3 0.03 -0.06 0.11 -0.04 1.46 1.50 2jxpA9 LYS 42 HD2 0.03 -0.01 -0.03 -0.04 1.69 1.64 2jxpA9 LYS 42 HD3 0.04 0.16 -0.37 -0.04 1.68 1.47 2jxpA9 LYS 42 HE2 0.04 0.03 0.00 -0.04 2.99 3.02 2jxpA9 LYS 42 HE3 0.03 -0.11 0.01 -0.04 2.99 2.88 2jxpA9 VAL 43 H 0.04 0.18 0.18 -0.55 8.24 8.09 2jxpA9 VAL 43 HA 0.04 0.16 0.93 -0.75 4.13 4.51 2jxpA9 VAL 43 HB 0.02 -0.00 0.13 -0.04 2.12 2.23 2jxpA9 VAL 43 HG13 0.00 -0.01 -0.08 -0.04 0.97 0.84 2jxpA9 VAL 43 HG23 0.03 -0.01 -0.06 -0.04 0.95 0.87 2jxpA9 VAL 44 H 0.07 0.69 0.43 -0.55 8.24 8.88 2jxpA9 VAL 44 HA 0.05 0.17 0.97 -0.75 4.13 4.56 2jxpA9 VAL 44 HB 0.04 -0.10 0.11 -0.04 2.12 2.13 2jxpA9 VAL 44 HG13 0.04 0.02 -0.09 -0.04 0.97 0.90 2jxpA9 VAL 44 HG23 0.08 0.06 -0.11 -0.04 0.95 0.94 2jxpA9 ASN 45 H 0.07 0.18 0.13 -0.55 8.53 8.36 2jxpA9 ASN 45 HA 0.20 0.19 0.70 -0.75 4.76 5.10 2jxpA9 ASN 45 HB2 0.06 0.01 0.07 -0.04 2.88 2.98 2jxpA9 ASN 45 HB3 0.06 0.00 0.13 -0.04 2.79 2.94 2jxpA9 ASN 45 HD21 0.06 -0.02 0.17 -0.04 7.03 7.21 2jxpA9 ASN 45 HD22 0.06 -0.00 0.09 -0.04 7.74 7.85 2jxpA9 LYS 46 H 0.11 0.20 -0.53 -0.55 8.42 7.66 2jxpA9 LYS 46 HA -0.34 0.11 0.45 -0.75 4.32 3.78 2jxpA9 LYS 46 HB2 -0.13 -0.06 0.05 -0.04 1.87 1.69 2jxpA9 LYS 46 HB3 -0.04 0.19 -0.09 -0.04 1.79 1.81 2jxpA9 LYS 46 HG2 -0.07 -0.08 -0.12 -0.04 1.46 1.15 2jxpA9 LYS 46 HG3 -0.05 0.05 -0.08 -0.04 1.46 1.35 2jxpA9 LYS 46 HD2 0.00 0.08 -0.18 -0.04 1.69 1.54 2jxpA9 LYS 46 HD3 0.01 -0.16 -0.08 -0.04 1.68 1.42 2jxpA9 LYS 46 HE2 0.01 0.02 -0.00 -0.04 2.99 2.97 2jxpA9 LYS 46 HE3 -0.01 0.03 -0.02 -0.04 2.99 2.96 2jxpA9 ALA 47 H -0.63 0.19 0.07 -0.55 8.40 7.48 2jxpA9 ALA 47 HA -0.32 0.09 0.13 -0.75 4.34 3.49 2jxpA9 ALA 47 HB3 -0.39 0.04 0.00 -0.04 1.41 1.03 2jxpA9 GLU 48 H -0.18 0.00 -0.27 -0.55 8.60 7.61 2jxpA9 GLU 48 HA -0.11 0.07 0.30 -0.75 4.29 3.79 2jxpA9 GLU 48 HB2 -0.06 0.04 -0.02 -0.04 2.09 2.01 2jxpA9 GLU 48 HB3 -0.08 -0.02 0.05 -0.04 1.99 1.90 2jxpA9 GLU 48 HG2 -0.09 -0.11 -0.16 -0.04 2.34 1.94 2jxpA9 GLU 48 HG3 -0.06 0.08 -0.15 -0.04 2.34 2.17 2jxpA9 LYS 49 H -0.08 0.17 -0.56 -0.55 8.42 7.40 2jxpA9 LYS 49 HA -0.03 0.20 0.88 -0.75 4.32 4.61 2jxpA9 LYS 49 HB2 -0.02 -0.02 0.09 -0.04 1.87 1.88 2jxpA9 LYS 49 HB3 -0.01 -0.00 0.09 -0.04 1.79 1.83 2jxpA9 LYS 49 HG2 -0.02 0.07 -0.10 -0.04 1.46 1.37 2jxpA9 LYS 49 HG3 -0.03 -0.11 -0.33 -0.04 1.46 0.94 2jxpA9 LYS 49 HD2 -0.01 -0.03 -0.04 -0.04 1.69 1.57 2jxpA9 LYS 49 HD3 -0.01 0.01 -0.02 -0.04 1.68 1.63 2jxpA9 LYS 49 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 2jxpA9 LYS 49 HE3 -0.01 0.02 -0.04 -0.04 2.99 2.92 2jxpA9 SER 50 H -0.05 0.45 -0.12 -0.55 8.46 8.20 2jxpA9 SER 50 HA 0.01 0.08 0.45 -0.75 4.49 4.27 2jxpA9 SER 50 HB2 -0.00 -0.08 -0.09 -0.04 3.95 3.74 2jxpA9 SER 50 HB3 0.02 0.11 -0.38 -0.04 3.93 3.65 2jxpA9 GLU 51 H 0.00 0.46 0.26 -0.55 8.60 8.78 2jxpA9 GLU 51 HA -0.01 0.15 0.82 -0.75 4.29 4.49 2jxpA9 GLU 51 HB2 0.16 -0.06 0.16 -0.04 2.09 2.31 2jxpA9 GLU 51 HB3 0.12 0.02 0.20 -0.04 1.99 2.28 2jxpA9 GLU 51 HG2 0.10 0.05 0.09 -0.04 2.34 2.53 2jxpA9 GLU 51 HG3 0.04 0.04 0.03 -0.04 2.34 2.41 2jxpA9 ALA 52 H -0.15 0.16 -0.17 -0.55 8.40 7.69 2jxpA9 ALA 52 HA -0.25 0.17 0.63 -0.75 4.34 4.13 2jxpA9 ALA 52 HB3 -0.99 0.01 -0.09 -0.04 1.41 0.30 2jxpA9 ILE 53 H -0.13 0.62 0.02 -0.55 8.25 8.20 2jxpA9 ILE 53 HA 0.01 0.24 0.92 -0.75 4.18 4.60 2jxpA9 ILE 53 HB -0.02 -0.11 -0.02 -0.04 1.89 1.70 2jxpA9 ILE 53 HG12 -0.03 -0.04 -0.40 -0.04 1.49 0.98 2jxpA9 ILE 53 HG13 0.01 -0.06 -0.12 -0.04 1.21 1.00 2jxpA9 ILE 53 HG23 0.11 0.01 -0.20 -0.04 0.93 0.81 2jxpA9 ILE 53 HD13 0.08 0.04 -0.16 -0.04 0.88 0.80 2jxpA9 ILE 54 H -0.09 0.63 0.23 -0.55 8.25 8.47 2jxpA9 ILE 54 HA -0.10 0.19 0.87 -0.75 4.18 4.39 2jxpA9 ILE 54 HB -0.10 -0.06 0.12 -0.04 1.89 1.81 2jxpA9 ILE 54 HG12 -0.12 0.03 -0.16 -0.04 1.49 1.20 2jxpA9 ILE 54 HG13 -0.13 0.01 -0.22 -0.04 1.21 0.82 2jxpA9 ILE 54 HG23 -0.06 -0.01 -0.17 -0.04 0.93 0.64 2jxpA9 ILE 54 HD13 -0.04 -0.00 -0.14 -0.04 0.88 0.66 2jxpA9 GLN 55 H -0.06 0.66 0.33 -0.55 8.47 8.85 2jxpA9 GLN 55 HA -0.06 0.34 1.07 -0.75 4.36 4.95 2jxpA9 GLN 55 HB2 -0.02 -0.01 -0.04 -0.04 2.15 2.04 2jxpA9 GLN 55 HB3 -0.02 -0.08 0.17 -0.04 2.02 2.04 2jxpA9 GLN 55 HG2 -0.02 0.02 -0.08 -0.04 2.40 2.28 2jxpA9 GLN 55 HG3 -0.01 -0.01 -0.08 -0.04 2.39 2.25 2jxpA9 GLN 55 HE21 -0.01 0.03 -0.15 -0.04 6.97 6.81 2jxpA9 GLN 55 HE22 -0.01 -0.05 -0.22 -0.04 7.69 7.36 2jxpA9 ILE 56 H -0.05 0.50 0.27 -0.55 8.25 8.42 2jxpA9 ILE 56 HA -0.02 -0.02 0.84 -0.75 4.18 4.23 2jxpA9 ILE 56 HB -0.03 -0.02 0.00 -0.04 1.89 1.80 2jxpA9 ILE 56 HG12 -0.03 0.06 -0.08 -0.04 1.49 1.40 2jxpA9 ILE 56 HG13 -0.02 -0.08 -0.15 -0.04 1.21 0.92 2jxpA9 ILE 56 HG23 -0.02 0.03 0.02 -0.04 0.93 0.91 2jxpA9 ILE 56 HD13 -0.01 -0.01 -0.37 -0.04 0.88 0.45 2jxpA9 VAL 57 H 0.03 0.46 0.47 -0.55 8.24 8.64 2jxpA9 VAL 57 HA 0.03 0.12 0.59 -0.75 4.13 4.13 2jxpA9 VAL 57 HB 0.27 -0.00 0.09 -0.04 2.12 2.43 2jxpA9 VAL 57 HG13 -0.02 -0.01 -0.11 -0.04 0.97 0.80 2jxpA9 VAL 57 HG23 0.03 -0.00 -0.13 -0.04 0.95 0.81 2jxpA9 HIS 58 H 0.12 0.44 0.29 -0.55 8.41 8.72 2jxpA9 HIS 58 HA -0.01 0.09 0.62 -0.75 4.63 4.57 2jxpA9 HIS 58 HB2 -0.01 -0.03 -0.01 -0.04 3.26 3.17 2jxpA9 HIS 58 HB3 -0.02 0.16 -0.15 -0.04 3.20 3.15 2jxpA9 HIS 58 HD2 -0.03 -0.05 0.02 -0.04 6.97 6.87 2jxpA9 HIS 58 HE1 -0.02 0.02 -0.06 -0.04 7.75 7.65 2jxpA9 ALA 59 H 0.03 0.20 0.07 -0.55 8.40 8.16 2jxpA9 ALA 59 HA -0.23 0.36 0.98 -0.75 4.34 4.69 2jxpA9 ALA 59 HB3 -0.01 -0.02 0.06 -0.04 1.41 1.40 2jxpA9 ILE 60 H -0.14 0.31 0.20 -0.55 8.25 8.08 2jxpA9 ILE 60 HA 0.09 0.13 0.82 -0.75 4.18 4.46 2jxpA9 ILE 60 HB 0.01 -0.02 0.10 -0.04 1.89 1.94 2jxpA9 ILE 60 HG12 0.07 0.05 -0.05 -0.04 1.49 1.52 2jxpA9 ILE 60 HG13 0.07 0.02 -0.14 -0.04 1.21 1.12 2jxpA9 ILE 60 HG23 0.06 0.01 -0.15 -0.04 0.93 0.81 2jxpA9 ILE 60 HD13 0.07 -0.03 -0.15 -0.04 0.88 0.73 2jxpA9 ARG 61 H 0.13 0.20 0.22 -0.55 8.46 8.45 2jxpA9 ARG 61 HA 0.30 0.26 1.17 -0.75 4.34 5.32 2jxpA9 ARG 61 HB2 -0.02 0.05 0.04 -0.04 1.90 1.93 2jxpA9 ARG 61 HB3 -0.03 -0.04 -0.01 -0.04 1.80 1.68 2jxpA9 ARG 61 HG2 0.05 -0.03 0.20 -0.04 1.67 1.84 2jxpA9 ARG 61 HG3 -0.01 0.03 0.12 -0.04 1.67 1.77 2jxpA9 ARG 61 HD2 -0.09 -0.00 0.04 -0.04 3.22 3.13 2jxpA9 ARG 61 HD3 -0.18 0.02 -0.00 -0.04 3.22 3.02 2jxpA9 GLU 62 H 0.13 0.83 0.39 -0.55 8.60 9.40 2jxpA9 GLU 62 HA 0.08 0.17 0.93 -0.75 4.29 4.71 2jxpA9 GLU 62 HB2 0.05 0.03 0.01 -0.04 2.09 2.14 2jxpA9 GLU 62 HB3 0.04 -0.04 0.06 -0.04 1.99 2.01 2jxpA9 GLU 62 HG2 0.05 0.07 -0.06 -0.04 2.34 2.35 2jxpA9 GLU 62 HG3 0.06 -0.09 -0.42 -0.04 2.34 1.85 2jxpA9 LYS 63 H 0.09 0.20 0.14 -0.55 8.42 8.29 2jxpA9 LYS 63 HA 0.09 0.31 1.01 -0.75 4.32 4.97 2jxpA9 LYS 63 HB2 0.53 0.02 -0.03 -0.04 1.87 2.36 2jxpA9 LYS 63 HB3 0.26 0.03 -0.11 -0.04 1.79 1.93 2jxpA9 LYS 63 HG2 0.17 -0.06 0.03 -0.04 1.46 1.56 2jxpA9 LYS 63 HG3 0.30 0.01 0.12 -0.04 1.46 1.85 2jxpA9 LYS 63 HD2 0.30 0.00 -0.07 -0.04 1.69 1.88 2jxpA9 LYS 63 HD3 0.14 -0.00 -0.02 -0.04 1.68 1.76 2jxpA9 LYS 63 HE2 0.02 -0.01 -0.06 -0.04 2.99 2.91 2jxpA9 LYS 63 HE3 0.18 0.02 -0.08 -0.04 2.99 3.06 2jxpA9 ARG 64 H -0.18 0.63 0.30 -0.55 8.46 8.65 2jxpA9 ARG 64 HA -0.27 0.20 0.92 -0.75 4.34 4.43 2jxpA9 ARG 64 HB2 -0.17 0.03 0.04 -0.04 1.90 1.77 2jxpA9 ARG 64 HB3 -0.16 -0.05 0.20 -0.04 1.80 1.75 2jxpA9 ARG 64 HG2 -0.05 0.03 -0.01 -0.04 1.67 1.59 2jxpA9 ARG 64 HG3 -0.05 0.07 -0.16 -0.04 1.67 1.49 2jxpA9 ARG 64 HD2 -0.03 -0.15 -0.26 -0.04 3.22 2.74 2jxpA9 ARG 64 HD3 -0.05 0.04 -0.07 -0.04 3.22 3.10 2jxpA9 ILE 65 H -0.30 0.17 0.17 -0.55 8.25 7.74 2jxpA9 ILE 65 HA -0.63 0.08 0.90 -0.75 4.18 3.77 2jxpA9 ILE 65 HB -0.12 -0.00 0.07 -0.04 1.89 1.79 2jxpA9 ILE 65 HG12 0.14 0.00 -0.06 -0.04 1.49 1.54 2jxpA9 ILE 65 HG13 0.07 0.04 -0.10 -0.04 1.21 1.18 2jxpA9 ILE 65 HG23 -0.05 0.01 -0.21 -0.04 0.93 0.64 2jxpA9 ILE 65 HD13 0.05 -0.04 -0.10 -0.04 0.88 0.74 2jxpA9 LEU 66 H -0.11 0.41 0.34 -0.55 8.37 8.46 2jxpA9 LEU 66 HA -0.07 0.21 0.95 -0.75 4.35 4.68 2jxpA9 LEU 66 HB2 -0.07 -0.06 -0.14 -0.04 1.64 1.33 2jxpA9 LEU 66 HB3 -0.02 0.07 0.06 -0.04 1.64 1.71 2jxpA9 LEU 66 HG -0.01 -0.01 -0.20 -0.04 1.64 1.37 2jxpA9 LEU 66 HD13 -0.03 0.01 -0.01 -0.04 0.93 0.86 2jxpA9 LEU 66 HD23 -0.01 -0.01 -0.13 -0.04 0.89 0.70 2jxpA9 SER 67 H 0.01 0.48 0.36 -0.55 8.46 8.76 2jxpA9 SER 67 HA 0.01 0.22 0.93 -0.75 4.49 4.90 2jxpA9 SER 67 HB2 0.04 -0.26 0.25 -0.04 3.95 3.93 2jxpA9 SER 67 HB3 0.02 0.10 0.07 -0.04 3.93 4.08 2jxpA9 LEU 68 H 0.02 0.19 0.17 -0.55 8.37 8.21 2jxpA9 LEU 68 HA 0.06 0.18 0.87 -0.75 4.35 4.71 2jxpA9 LEU 68 HB2 0.02 -0.07 -0.04 -0.04 1.64 1.51 2jxpA9 LEU 68 HB3 0.03 0.06 -0.07 -0.04 1.64 1.62 2jxpA9 LEU 68 HG 0.02 -0.03 -0.26 -0.04 1.64 1.33 2jxpA9 LEU 68 HD13 0.01 0.02 -0.18 -0.04 0.93 0.75 2jxpA9 LEU 68 HD23 0.04 0.03 -0.21 -0.04 0.89 0.71 2jxpA9 SER 69 H 0.05 0.68 -0.12 -0.55 8.46 8.52 2jxpA9 SER 69 HA 0.02 0.19 0.88 -0.75 4.49 4.82 2jxpA9 SER 69 HB2 0.03 -0.10 0.01 -0.04 3.95 3.85 2jxpA9 SER 69 HB3 0.01 0.05 -0.01 -0.04 3.93 3.94 2jxpA9 GLU 70 H 0.01 0.25 0.10 -0.55 8.60 8.41 2jxpA9 GLU 70 HA 0.01 0.09 0.30 -0.75 4.29 3.94 2jxpA9 GLU 70 HB2 0.01 -0.03 -0.14 -0.04 2.09 1.89 2jxpA9 GLU 70 HB3 0.01 0.10 0.01 -0.04 1.99 2.07 2jxpA9 GLU 70 HG2 0.01 0.05 0.17 -0.04 2.34 2.52 2jxpA9 GLU 70 HG3 0.01 0.01 0.07 -0.04 2.34 2.39 2jxpA9 SER 71 H 0.02 0.01 -0.53 -0.55 8.46 7.41 2jxpA9 SER 71 HA 0.01 -0.00 0.15 -0.75 4.49 3.90 2jxpA9 SER 71 HB2 0.01 0.25 0.12 -0.04 3.95 4.28 2jxpA9 SER 71 HB3 0.01 0.01 0.19 -0.04 3.93 4.10 2jxpA9 GLY 72 H 0.03 0.24 -0.34 -0.55 8.43 7.80 2jxpA9 GLY 72 HA2 0.02 0.15 0.76 -0.51 4.01 4.43 2jxpA9 GLY 72 HA3 0.02 0.02 0.20 -0.51 4.01 3.75 2jxpA9 ARG 73 H 0.04 0.46 0.25 -0.55 8.46 8.65 2jxpA9 ARG 73 HA 0.08 0.16 0.54 -0.75 4.34 4.37 2jxpA9 ARG 73 HB2 0.04 -0.07 0.11 -0.04 1.90 1.95 2jxpA9 ARG 73 HB3 0.08 -0.05 0.19 -0.04 1.80 1.98 2jxpA9 ARG 73 HG2 0.03 0.03 0.06 -0.04 1.67 1.76 2jxpA9 ARG 73 HG3 0.03 -0.02 0.03 -0.04 1.67 1.67 2jxpA9 ARG 73 HD2 0.05 0.05 -0.07 -0.04 3.22 3.20 2jxpA9 ARG 73 HD3 0.03 0.03 -0.01 -0.04 3.22 3.23 2jxpA9 VAL 74 H 0.19 0.15 0.16 -0.55 8.24 8.19 2jxpA9 VAL 74 HA 0.14 0.17 0.78 -0.75 4.13 4.47 2jxpA9 VAL 74 HB 0.36 -0.02 0.02 -0.04 2.12 2.44 2jxpA9 VAL 74 HG13 0.21 0.03 -0.22 -0.04 0.97 0.94 2jxpA9 VAL 74 HG23 0.10 0.01 -0.11 -0.04 0.95 0.91 2jxpA9 ARG 75 H 0.15 0.51 0.24 -0.55 8.46 8.80 2jxpA9 ARG 75 HA 0.14 0.46 0.94 -0.75 4.34 5.12 2jxpA9 ARG 75 HB2 0.07 -0.03 -0.03 -0.04 1.90 1.86 2jxpA9 ARG 75 HB3 0.05 -0.02 0.06 -0.04 1.80 1.85 2jxpA9 ARG 75 HG2 0.02 0.05 -0.05 -0.04 1.67 1.66 2jxpA9 ARG 75 HG3 0.05 -0.14 -0.66 -0.04 1.67 0.88 2jxpA9 ARG 75 HD2 0.03 0.10 -0.21 -0.04 3.22 3.09 2jxpA9 ARG 75 HD3 0.02 -0.01 -0.06 -0.04 3.22 3.12 2jxpA9 GLU 76 H 0.09 0.19 0.28 -0.55 8.60 8.61 2jxpA9 GLU 76 HA 0.12 0.41 0.85 -0.75 4.29 4.91 2jxpA9 GLU 76 HB2 0.04 -0.12 0.19 -0.04 2.09 2.15 2jxpA9 GLU 76 HB3 0.05 0.06 -0.04 -0.04 1.99 2.01 2jxpA9 GLU 76 HG2 0.05 0.04 -0.13 -0.04 2.34 2.26 2jxpA9 GLU 76 HG3 0.05 -0.06 -0.00 -0.04 2.34 2.28 2jxpA9 PHE 77 H 0.20 0.76 0.38 -0.55 8.34 9.13 2jxpA9 PHE 77 HA -0.00 0.00 0.93 -0.75 4.62 4.80 2jxpA9 PHE 77 HB2 -0.03 0.05 0.05 -0.04 3.15 3.19 2jxpA9 PHE 77 HB3 -0.03 -0.05 0.04 -0.04 3.06 2.98 2jxpA9 PHE 77 HD2 -0.03 -0.06 -0.18 -0.04 7.28 6.96 2jxpA9 PHE 77 HE2 -0.02 -0.01 -0.22 -0.04 7.38 7.08 2jxpA9 PHE 77 HZ -0.02 0.02 -0.15 -0.04 7.32 7.13 2jxpA9 GLU 78 H -0.44 0.58 0.21 -0.55 8.60 8.40 2jxpA9 GLU 78 HA -0.02 0.17 0.58 -0.75 4.29 4.26 2jxpA9 GLU 78 HB2 -0.10 -0.01 -0.15 -0.04 2.09 1.79 2jxpA9 GLU 78 HB3 -0.18 -0.07 -0.06 -0.04 1.99 1.64 2jxpA9 GLU 78 HG2 -0.03 -0.05 -0.36 -0.04 2.34 1.86 2jxpA9 GLU 78 HG3 -0.03 0.04 -0.17 -0.04 2.34 2.14 2jxpA9 LEU 79 H 0.03 0.69 0.31 -0.55 8.37 8.85 2jxpA9 LEU 79 HA 0.09 0.20 1.05 -0.75 4.35 4.93 2jxpA9 LEU 79 HB2 0.01 -0.10 0.24 -0.04 1.64 1.75 2jxpA9 LEU 79 HB3 0.04 0.03 0.04 -0.04 1.64 1.71 2jxpA9 LEU 79 HG 0.05 0.08 -0.09 -0.04 1.64 1.65 2jxpA9 LEU 79 HD13 -0.25 -0.02 -0.10 -0.04 0.93 0.52 2jxpA9 LEU 79 HD23 0.15 0.00 -0.14 -0.04 0.89 0.86 2jxpA9 VAL 80 H 0.07 0.48 0.22 -0.55 8.24 8.46 2jxpA9 VAL 80 HA 0.06 0.33 1.06 -0.75 4.13 4.83 2jxpA9 VAL 80 HB 0.02 -0.04 -0.10 -0.04 2.12 1.96 2jxpA9 VAL 80 HG13 0.03 -0.01 -0.03 -0.04 0.97 0.92 2jxpA9 VAL 80 HG23 0.02 0.00 -0.18 -0.04 0.95 0.75 2jxpA9 TYR 81 H 0.13 0.74 0.42 -0.55 8.29 9.03 2jxpA9 TYR 81 HA 0.01 0.28 1.18 -0.75 4.56 5.27 2jxpA9 TYR 81 HB2 0.04 -0.01 -0.06 -0.04 3.06 2.99 2jxpA9 TYR 81 HB3 0.01 -0.05 0.12 -0.04 2.98 3.02 2jxpA9 TYR 81 HD2 0.01 0.09 -0.16 -0.04 7.15 7.04 2jxpA9 TYR 81 HE2 -0.01 -0.02 -0.28 -0.04 6.85 6.51 2jxpA9 ARG 82 H -0.18 0.73 0.35 -0.55 8.46 8.80 2jxpA9 ARG 82 HA -0.24 0.42 1.08 -0.75 4.34 4.85 2jxpA9 ARG 82 HB2 -0.15 -0.14 0.18 -0.04 1.90 1.75 2jxpA9 ARG 82 HB3 -0.21 0.02 0.02 -0.04 1.80 1.59 2jxpA9 ARG 82 HG2 -0.07 0.08 -0.06 -0.04 1.67 1.57 2jxpA9 ARG 82 HG3 -0.04 -0.04 -0.25 -0.04 1.67 1.30 2jxpA9 ARG 82 HD2 -0.01 0.01 -0.08 -0.04 3.22 3.09 2jxpA9 ARG 82 HD3 -0.02 -0.04 -0.05 -0.04 3.22 3.08 2jxpA9 VAL 83 H -0.28 0.65 0.25 -0.55 8.24 8.31 2jxpA9 VAL 83 HA -0.32 0.15 0.97 -0.75 4.13 4.18 2jxpA9 VAL 83 HB -0.20 -0.03 0.13 -0.04 2.12 1.99 2jxpA9 VAL 83 HG13 -0.10 -0.01 -0.16 -0.04 0.97 0.65 2jxpA9 VAL 83 HG23 -0.52 -0.01 -0.28 -0.04 0.95 0.10 2jxpA9 ALA 84 H -0.30 0.70 0.34 -0.55 8.40 8.59 2jxpA9 ALA 84 HA -0.09 0.25 1.05 -0.75 4.34 4.79 2jxpA9 ALA 84 HB3 -0.13 0.01 0.08 -0.04 1.41 1.33 2jxpA9 ALA 85 H -0.03 0.41 0.15 -0.55 8.40 8.38 2jxpA9 ALA 85 HA -0.01 -0.05 1.01 -0.75 4.34 4.53 2jxpA9 ALA 85 HB3 -0.04 -0.00 -0.09 -0.04 1.41 1.24 2jxpA9 ARG 86 H -0.03 0.52 0.29 -0.55 8.46 8.68 2jxpA9 ARG 86 HA -0.03 0.12 0.89 -0.75 4.34 4.57 2jxpA9 ARG 86 HB2 -0.02 0.03 0.14 -0.04 1.90 2.00 2jxpA9 ARG 86 HB3 -0.02 -0.02 0.03 -0.04 1.80 1.75 2jxpA9 ARG 86 HG2 -0.01 0.07 0.03 -0.04 1.67 1.73 2jxpA9 ARG 86 HG3 -0.00 -0.06 -0.39 -0.04 1.67 1.18 2jxpA9 ARG 86 HD2 -0.01 0.00 -0.06 -0.04 3.22 3.11 2jxpA9 ARG 86 HD3 -0.01 -0.00 -0.03 -0.04 3.22 3.14 2jxpA9 LEU 87 H -0.06 0.31 0.26 -0.55 8.37 8.33 2jxpA9 LEU 87 HA -0.14 0.21 1.00 -0.75 4.35 4.66 2jxpA9 LEU 87 HB2 -0.17 -0.03 0.02 -0.04 1.64 1.42 2jxpA9 LEU 87 HB3 -0.21 -0.07 0.25 -0.04 1.64 1.57 2jxpA9 LEU 87 HG -0.32 0.01 -0.02 -0.04 1.64 1.27 2jxpA9 LEU 87 HD13 -0.64 0.02 -0.04 -0.04 0.93 0.24 2jxpA9 LEU 87 HD23 -0.55 0.02 -0.19 -0.04 0.89 0.13 2jxpA9 LEU 88 H -0.10 0.79 0.30 -0.55 8.37 8.81 2jxpA9 LEU 88 HA -0.04 -0.07 0.64 -0.75 4.35 4.13 2jxpA9 LEU 88 HB2 -0.03 0.08 -0.03 -0.04 1.64 1.61 2jxpA9 LEU 88 HB3 -0.01 -0.11 -0.32 -0.04 1.64 1.16 2jxpA9 LEU 88 HG -0.02 -0.07 -0.27 -0.04 1.64 1.24 2jxpA9 LEU 88 HD13 -0.03 -0.04 -0.23 -0.04 0.93 0.59 2jxpA9 LEU 88 HD23 0.00 0.06 -0.27 -0.04 0.89 0.64 2jxpA9 ASP 89 H 0.00 0.05 -0.14 -0.55 8.40 7.77 2jxpA9 ASP 89 HA 0.00 0.22 0.50 -0.75 4.63 4.60 2jxpA9 ASP 89 HB2 0.05 0.26 0.19 -0.04 2.71 3.17 2jxpA9 ASP 89 HB3 0.06 -0.17 0.13 -0.04 2.70 2.68 2jxpA9 ALA 90 H 0.03 0.25 0.12 -0.55 8.40 8.25 2jxpA9 ALA 90 HA -0.06 0.09 0.16 -0.75 4.34 3.77 2jxpA9 ALA 90 HB3 -0.07 0.04 0.16 -0.04 1.41 1.50 2jxpA9 HIS 91 H 0.13 -0.04 -0.62 -0.55 8.41 7.33 2jxpA9 HIS 91 HA -0.02 0.24 0.70 -0.75 4.63 4.80 2jxpA9 HIS 91 HB2 -0.01 -0.09 0.03 -0.04 3.26 3.16 2jxpA9 HIS 91 HB3 -0.01 0.05 0.14 -0.04 3.20 3.34 2jxpA9 HIS 91 HD2 0.00 -0.07 -0.03 -0.04 6.97 6.83 2jxpA9 HIS 91 HE1 -0.01 0.01 -0.01 -0.04 7.75 7.70 2jxpA9 ASN 92 H 0.01 0.50 -0.38 -0.55 8.53 8.12 2jxpA9 ASN 92 HA 0.02 0.03 0.16 -0.75 4.76 4.21 2jxpA9 ASN 92 HB2 0.02 0.18 -0.13 -0.04 2.88 2.90 2jxpA9 ASN 92 HB3 0.02 -0.01 0.10 -0.04 2.79 2.86 2jxpA9 ASN 92 HD21 0.02 0.01 -0.06 -0.04 7.03 6.96 2jxpA9 ASN 92 HD22 -0.06 -0.07 -0.09 -0.04 7.74 7.49 2jxpA9 ALA 93 H 0.06 -0.10 -0.70 -0.55 8.40 7.12 2jxpA9 ALA 93 HA 0.02 0.17 0.53 -0.75 4.34 4.31 2jxpA9 ALA 93 HB3 0.02 -0.01 0.06 -0.04 1.41 1.44 2jxpA9 GLU 94 H 0.02 0.16 0.18 -0.55 8.60 8.42 2jxpA9 GLU 94 HA -0.00 0.08 0.35 -0.75 4.29 3.97 2jxpA9 GLU 94 HB2 0.01 -0.02 0.04 -0.04 2.09 2.07 2jxpA9 GLU 94 HB3 0.00 0.27 0.04 -0.04 1.99 2.26 2jxpA9 GLU 94 HG2 0.01 -0.10 -0.28 -0.04 2.34 1.93 2jxpA9 GLU 94 HG3 0.01 0.02 -0.22 -0.04 2.34 2.12 2jxpA9 LEU 95 H -0.00 0.24 0.10 -0.55 8.37 8.16 2jxpA9 LEU 95 HA 0.05 0.10 0.55 -0.75 4.35 4.30 2jxpA9 LEU 95 HB2 0.00 -0.19 -0.43 -0.04 1.64 0.99 2jxpA9 LEU 95 HB3 -0.05 0.07 -0.00 -0.04 1.64 1.62 2jxpA9 LEU 95 HG 0.14 0.02 -0.10 -0.04 1.64 1.66 2jxpA9 LEU 95 HD13 0.29 -0.00 -0.18 -0.04 0.93 1.00 2jxpA9 LEU 95 HD23 0.10 -0.02 0.10 -0.04 0.89 1.03 2jxpA9 ALA 96 H -0.04 0.64 0.31 -0.55 8.40 8.76 2jxpA9 ALA 96 HA 0.08 0.20 0.92 -0.75 4.34 4.78 2jxpA9 ALA 96 HB3 0.08 0.02 -0.02 -0.04 1.41 1.44 2jxpA9 SER 97 H 0.04 0.21 0.12 -0.55 8.46 8.28 2jxpA9 SER 97 HA 0.01 0.09 0.58 -0.75 4.49 4.41 2jxpA9 SER 97 HB2 0.02 0.03 0.09 -0.04 3.95 4.04 2jxpA9 SER 97 HB3 0.02 0.01 0.11 -0.04 3.93 4.03 2jxpA9 LEU 98 H -0.01 0.31 0.24 -0.55 8.37 8.36 2jxpA9 LEU 98 HA 0.00 0.00 0.42 -0.75 4.35 4.02 2jxpA9 LEU 98 HB2 -0.05 -0.04 0.01 -0.04 1.64 1.52 2jxpA9 LEU 98 HB3 -0.03 0.08 -0.05 -0.04 1.64 1.60 2jxpA9 LEU 98 HG -0.03 0.11 -0.18 -0.04 1.64 1.51 2jxpA9 LEU 98 HD13 -0.00 -0.02 -0.04 -0.04 0.93 0.83 2jxpA9 LEU 98 HD23 -0.05 -0.04 -0.21 -0.04 0.89 0.56 2jxpA9 GLN 99 H 0.00 0.07 0.21 -0.55 8.47 8.20 2jxpA9 GLN 99 HA -0.00 0.09 0.36 -0.75 4.36 4.06 2jxpA9 GLN 99 HB2 -0.00 -0.01 0.05 -0.04 2.15 2.14 2jxpA9 GLN 99 HB3 -0.00 -0.05 0.14 -0.04 2.02 2.06 2jxpA9 GLN 99 HG2 0.01 0.10 0.13 -0.04 2.40 2.60 2jxpA9 GLN 99 HG3 0.01 -0.01 0.06 -0.04 2.39 2.40 2jxpA9 GLN 99 HE21 0.01 0.33 -0.26 -0.04 6.97 7.01 2jxpA9 GLN 99 HE22 0.01 -0.07 -0.09 -0.04 7.69 7.50 2jxpA9 GLU 100 H -0.02 0.12 0.16 -0.55 8.60 8.32 2jxpA9 GLU 100 HA -0.07 0.24 0.93 -0.75 4.29 4.63 2jxpA9 GLU 100 HB2 -0.03 -0.01 0.07 -0.04 2.09 2.08 2jxpA9 GLU 100 HB3 -0.03 -0.02 0.15 -0.04 1.99 2.05 2jxpA9 GLU 100 HG2 -0.10 0.05 -0.26 -0.04 2.34 1.99 2jxpA9 GLU 100 HG3 -0.19 -0.03 -0.33 -0.04 2.34 1.75 2jxpA9 ILE 101 H -0.10 0.73 0.39 -0.55 8.25 8.72 2jxpA9 ILE 101 HA -0.05 0.07 0.52 -0.75 4.18 3.97 2jxpA9 ILE 101 HB -0.13 -0.10 0.14 -0.04 1.89 1.77 2jxpA9 ILE 101 HG12 -0.03 0.01 -0.05 -0.04 1.49 1.37 2jxpA9 ILE 101 HG13 -0.06 0.16 0.14 -0.04 1.21 1.40 2jxpA9 ILE 101 HG23 -0.03 0.00 -0.05 -0.04 0.93 0.81 2jxpA9 ILE 101 HD13 -0.04 -0.01 -0.03 -0.04 0.88 0.75 2jxpA9 ARG 102 H -0.04 0.18 0.15 -0.55 8.46 8.20 2jxpA9 ARG 102 HA -0.06 0.27 1.02 -0.75 4.34 4.82 2jxpA9 ARG 102 HB2 -0.02 -0.02 -0.01 -0.04 1.90 1.81 2jxpA9 ARG 102 HB3 -0.04 0.04 -0.10 -0.04 1.80 1.66 2jxpA9 ARG 102 HG2 -0.03 0.06 0.07 -0.04 1.67 1.74 2jxpA9 ARG 102 HG3 -0.02 -0.02 0.17 -0.04 1.67 1.76 2jxpA9 ARG 102 HD2 -0.01 -0.03 0.00 -0.04 3.22 3.14 2jxpA9 ARG 102 HD3 -0.02 0.01 -0.03 -0.04 3.22 3.14 2jxpA9 LEU 103 H 0.01 0.68 0.32 -0.55 8.37 8.83 2jxpA9 LEU 103 HA 0.02 0.17 0.99 -0.75 4.35 4.78 2jxpA9 LEU 103 HB2 0.12 -0.03 0.17 -0.04 1.64 1.86 2jxpA9 LEU 103 HB3 0.06 0.01 0.03 -0.04 1.64 1.70 2jxpA9 LEU 103 HG 0.04 -0.03 -0.16 -0.04 1.64 1.45 2jxpA9 LEU 103 HD13 0.10 0.01 -0.02 -0.04 0.93 0.98 2jxpA9 LEU 103 HD23 0.02 0.07 -0.19 -0.04 0.89 0.75 2jxpA9 THR 104 H 0.02 0.21 0.10 -0.55 8.28 8.06 2jxpA9 THR 104 HA 0.03 0.38 1.02 -0.75 4.39 5.06 2jxpA9 THR 104 HB 0.01 -0.01 -0.08 -0.04 4.32 4.20 2jxpA9 THR 104 HG23 0.01 -0.01 -0.21 -0.04 1.22 0.97 2jxpA9 ARG 105 H 0.03 0.71 0.26 -0.55 8.46 8.91 2jxpA9 ARG 105 HA 0.01 0.11 0.74 -0.75 4.34 4.45 2jxpA9 ARG 105 HB2 -0.00 0.01 0.11 -0.04 1.90 1.98 2jxpA9 ARG 105 HB3 -0.01 0.01 -0.01 -0.04 1.80 1.75 2jxpA9 ARG 105 HG2 0.03 -0.02 -0.09 -0.04 1.67 1.54 2jxpA9 ARG 105 HG3 0.00 0.07 0.01 -0.04 1.67 1.71 2jxpA9 ARG 105 HD2 0.01 0.01 -0.04 -0.04 3.22 3.15 2jxpA9 ARG 105 HD3 0.01 -0.00 0.03 -0.04 3.22 3.22 2jxpA9 ILE 106 H 0.01 0.16 0.16 -0.55 8.25 8.02 2jxpA9 ILE 106 HA 0.03 0.20 0.74 -0.75 4.18 4.39 2jxpA9 ILE 106 HB 0.01 -0.01 0.15 -0.04 1.89 2.01 2jxpA9 ILE 106 HG12 0.01 0.03 -0.01 -0.04 1.49 1.48 2jxpA9 ILE 106 HG13 0.01 0.00 -0.02 -0.04 1.21 1.16 2jxpA9 ILE 106 HG23 0.03 -0.02 -0.20 -0.04 0.93 0.70 2jxpA9 ILE 106 HD13 0.01 0.01 -0.22 -0.04 0.88 0.64 2jxpA9 LEU 107 H 0.07 0.65 0.29 -0.55 8.37 8.83 2jxpA9 LEU 107 HA 0.01 0.18 0.81 -0.75 4.35 4.60 2jxpA9 LEU 107 HB2 0.01 0.02 0.01 -0.04 1.64 1.64 2jxpA9 LEU 107 HB3 0.14 -0.10 0.22 -0.04 1.64 1.85 2jxpA9 LEU 107 HG -0.09 -0.01 -0.05 -0.04 1.64 1.45 2jxpA9 LEU 107 HD13 0.01 0.01 -0.37 -0.04 0.93 0.54 2jxpA9 LEU 107 HD23 -0.04 0.01 -0.08 -0.04 0.89 0.73 2jxpA9 PRO 108 HA 0.08 0.04 0.48 -0.51 4.44 4.53 2jxpA9 PRO 108 HB2 0.03 -0.01 -0.05 -0.04 2.28 2.21 2jxpA9 PRO 108 HB3 0.03 0.03 0.03 -0.04 2.02 2.07 2jxpA9 PRO 108 HG2 0.03 -0.04 0.12 -0.04 2.03 2.10 2jxpA9 PRO 108 HG3 0.02 0.05 0.08 -0.04 2.03 2.13 2jxpA9 PRO 108 HD2 0.02 0.03 0.23 -0.04 3.68 3.92 2jxpA9 PRO 108 HD3 0.02 0.36 0.18 -0.04 3.65 4.17 2jxpA9 PHE 109 H 0.15 0.31 0.20 -0.55 8.34 8.44 2jxpA9 PHE 109 HA -0.01 0.04 0.79 -0.75 4.62 4.69 2jxpA9 PHE 109 HB2 -0.01 -0.01 -0.18 -0.04 3.15 2.91 2jxpA9 PHE 109 HB3 0.03 0.20 -0.01 -0.04 3.06 3.24 2jxpA9 PHE 109 HD2 -0.00 -0.01 -0.15 -0.04 7.28 7.08 2jxpA9 PHE 109 HE2 -0.01 -0.04 -0.03 -0.04 7.38 7.26 2jxpA9 PHE 109 HZ -0.01 -0.02 -0.09 -0.04 7.32 7.16 2jxpA9 LEU 110 H -0.63 0.27 0.23 -0.55 8.37 7.70 2jxpA9 LEU 110 HA -0.42 0.26 0.81 -0.75 4.35 4.24 2jxpA9 LEU 110 HB2 -0.22 -0.08 0.10 -0.04 1.64 1.40 2jxpA9 LEU 110 HB3 -0.20 -0.07 0.12 -0.04 1.64 1.45 2jxpA9 LEU 110 HG -0.11 -0.02 -0.38 -0.04 1.64 1.09 2jxpA9 LEU 110 HD13 -0.07 0.00 -0.03 -0.04 0.93 0.79 2jxpA9 LEU 110 HD23 -0.08 0.07 0.12 -0.04 0.89 0.96 2jxpA9 ASP 111 H -0.30 0.20 0.17 -0.55 8.40 7.93 2jxpA9 ASP 111 HA -0.22 0.13 0.37 -0.75 4.63 4.17 2jxpA9 ASP 111 HB2 -0.04 0.06 0.07 -0.04 2.71 2.76 2jxpA9 ASP 111 HB3 -0.05 0.01 0.15 -0.04 2.70 2.77 2jxpA9 ALA 112 H -0.17 -0.01 -0.29 -0.55 8.40 7.39 2jxpA9 ALA 112 HA -0.06 0.18 0.61 -0.75 4.34 4.32 2jxpA9 ALA 112 HB3 -0.06 0.00 0.04 -0.04 1.41 1.36 2jxpA9 GLN 113 H -0.23 0.23 -0.35 -0.55 8.47 7.58 2jxpA9 GLN 113 HA -0.04 0.07 0.78 -0.75 4.36 4.41 2jxpA9 GLN 113 HB2 -0.18 -0.06 0.21 -0.04 2.15 2.08 2jxpA9 GLN 113 HB3 -0.04 -0.07 0.08 -0.04 2.02 1.95 2jxpA9 GLN 113 HG2 -0.07 0.02 -0.09 -0.04 2.40 2.22 2jxpA9 GLN 113 HG3 -0.05 0.05 -0.01 -0.04 2.39 2.33 2jxpA9 GLN 113 HE21 -0.03 0.05 -0.02 -0.04 6.97 6.93 2jxpA9 GLN 113 HE22 -0.01 0.02 0.03 -0.04 7.69 7.68 2jxpA9 GLU 114 H 0.01 0.25 0.21 -0.55 8.60 8.52 2jxpA9 GLU 114 HA 0.13 0.25 0.88 -0.75 4.29 4.80 2jxpA9 GLU 114 HB2 0.05 0.02 0.10 -0.04 2.09 2.21 2jxpA9 GLU 114 HB3 0.06 0.10 0.00 -0.04 1.99 2.11 2jxpA9 GLU 114 HG2 0.01 0.02 0.11 -0.04 2.34 2.44 2jxpA9 GLU 114 HG3 0.02 -0.02 -0.12 -0.04 2.34 2.18 2jxpA9 LEU 115 H 0.02 0.04 0.14 -0.55 8.37 8.02 2jxpA9 LEU 115 HA 0.01 0.17 0.46 -0.75 4.35 4.24 2jxpA9 LEU 115 HB2 0.00 -0.04 0.17 -0.04 1.64 1.73 2jxpA9 LEU 115 HB3 0.01 0.04 0.05 -0.04 1.64 1.69 2jxpA9 LEU 115 HG 0.00 0.06 0.06 -0.04 1.64 1.73 2jxpA9 LEU 115 HD13 0.01 0.02 0.00 -0.04 0.93 0.92 2jxpA9 LEU 115 HD23 0.00 -0.02 0.13 -0.04 0.89 0.95 2jxpA9 ALA 116 H 0.02 0.08 -0.06 -0.55 8.40 7.90 2jxpA9 ALA 116 HA 0.01 0.01 0.33 -0.75 4.34 3.93 2jxpA9 ALA 116 HB3 0.03 0.05 0.07 -0.04 1.41 1.52 2jxpA9 LYS 117 H 0.05 0.13 -0.86 -0.55 8.42 7.19 2jxpA9 LYS 117 HA -0.01 0.05 0.27 -0.75 4.32 3.88 2jxpA9 LYS 117 HB2 0.02 0.20 0.00 -0.04 1.87 2.05 2jxpA9 LYS 117 HB3 -0.05 -0.01 0.05 -0.04 1.79 1.75 2jxpA9 LYS 117 HG2 0.19 -0.07 -0.07 -0.04 1.46 1.47 2jxpA9 LYS 117 HG3 0.06 0.04 0.03 -0.04 1.46 1.54 2jxpA9 LYS 117 HD2 0.00 -0.01 -0.11 -0.04 1.69 1.53 2jxpA9 LYS 117 HD3 0.06 0.01 -0.05 -0.04 1.68 1.66 2jxpA9 LYS 117 HE2 -0.18 -0.01 0.01 -0.04 2.99 2.76 2jxpA9 LYS 117 HE3 -0.37 -0.01 -0.06 -0.04 2.99 2.51 2jxpA9 ALA 118 H 0.01 0.49 -0.30 -0.55 8.40 8.05 2jxpA9 ALA 118 HA 0.00 0.15 0.63 -0.75 4.34 4.37 2jxpA9 ALA 118 HB3 0.00 0.00 0.13 -0.04 1.41 1.50 2jxpA9 ALA 119 H 0.00 0.19 0.09 -0.55 8.40 8.14 2jxpA9 ALA 119 HA 0.00 0.10 0.38 -0.75 4.34 4.07 2jxpA9 ALA 119 HB3 -0.00 0.01 0.10 -0.04 1.41 1.48 2jxpA9 GLU 120 H -0.01 0.20 -0.00 -0.55 8.60 8.24 2jxpA9 GLU 120 HA -0.02 0.03 0.30 -0.75 4.29 3.85 2jxpA9 GLU 120 HB2 -0.01 0.40 0.24 -0.04 2.09 2.67 2jxpA9 GLU 120 HB3 -0.02 0.02 0.04 -0.04 1.99 1.98 2jxpA9 GLU 120 HG2 0.00 0.02 0.10 -0.04 2.34 2.42 2jxpA9 GLU 120 HG3 -0.01 0.01 0.07 -0.04 2.34 2.38 2jxpA9 GLU 121 H -0.06 0.26 -0.25 -0.55 8.60 8.00 2jxpA9 GLU 121 HA -0.24 0.01 0.29 -0.75 4.29 3.60 2jxpA9 GLU 121 HB2 -0.12 -0.01 0.09 -0.04 2.09 2.01 2jxpA9 GLU 121 HB3 -0.08 0.20 0.07 -0.04 1.99 2.13 2jxpA9 GLU 121 HG2 -0.43 -0.03 -0.12 -0.04 2.34 1.72 2jxpA9 GLU 121 HG3 -0.35 -0.05 0.01 -0.04 2.34 1.90 2jxpA9 GLU 122 H -0.03 0.39 -0.28 -0.55 8.60 8.13 2jxpA9 GLU 122 HA 0.18 -0.00 0.45 -0.75 4.29 4.16 2jxpA9 GLU 122 HB2 0.05 0.08 0.16 -0.04 2.09 2.33 2jxpA9 GLU 122 HB3 0.02 0.11 0.21 -0.04 1.99 2.29 2jxpA9 GLU 122 HG2 0.04 -0.04 -0.24 -0.04 2.34 2.06 2jxpA9 GLU 122 HG3 0.06 -0.04 0.03 -0.04 2.34 2.36 2jxpA9 MET 123 H -0.02 0.71 -0.03 -0.55 8.47 8.58 2jxpA9 MET 123 HA 0.01 -0.01 0.36 -0.75 4.52 4.13 2jxpA9 MET 123 HB2 -0.02 0.11 0.13 -0.04 2.15 2.32 2jxpA9 MET 123 HB3 -0.01 -0.05 0.02 -0.04 2.03 1.95 2jxpA9 MET 123 HG2 0.00 -0.05 0.03 -0.04 2.63 2.57 2jxpA9 MET 123 HG3 -0.00 0.19 0.10 -0.04 2.56 2.80 2jxpA9 MET 123 HE3 0.00 0.00 -0.02 -0.04 2.10 2.04 2jxpA9 LEU 124 H -0.09 0.59 -0.26 -0.55 8.37 8.06 2jxpA9 LEU 124 HA -0.04 0.01 0.44 -0.75 4.35 4.01 2jxpA9 LEU 124 HB2 -0.23 0.13 0.09 -0.04 1.64 1.59 2jxpA9 LEU 124 HB3 -0.10 -0.08 -0.03 -0.04 1.64 1.38 2jxpA9 LEU 124 HG -0.07 0.28 -0.00 -0.04 1.64 1.81 2jxpA9 LEU 124 HD13 -0.06 -0.01 -0.28 -0.04 0.93 0.55 2jxpA9 LEU 124 HD23 -0.02 -0.03 -0.04 -0.04 0.89 0.76 2jxpA9 TYR 125 H -0.15 0.57 -0.11 -0.55 8.29 8.04 2jxpA9 TYR 125 HA -0.06 0.02 0.48 -0.75 4.56 4.25 2jxpA9 TYR 125 HB2 -0.04 0.19 0.25 -0.04 3.06 3.43 2jxpA9 TYR 125 HB3 -0.06 -0.06 0.01 -0.04 2.98 2.83 2jxpA9 TYR 125 HD2 -0.04 -0.04 -0.00 -0.04 7.15 7.03 2jxpA9 TYR 125 HE2 -0.02 -0.01 -0.09 -0.04 6.85 6.70 2jxpA9 LYS 126 H 0.10 0.51 -0.00 -0.55 8.42 8.47 2jxpA9 LYS 126 HA 0.01 -0.01 0.46 -0.75 4.32 4.03 2jxpA9 LYS 126 HB2 0.02 -0.02 0.07 -0.04 1.87 1.90 2jxpA9 LYS 126 HB3 0.02 -0.00 0.09 -0.04 1.79 1.86 2jxpA9 LYS 126 HG2 0.05 0.27 0.14 -0.04 1.46 1.88 2jxpA9 LYS 126 HG3 0.02 0.07 -0.04 -0.04 1.46 1.47 2jxpA9 LYS 126 HD2 0.02 -0.02 -0.03 -0.04 1.69 1.62 2jxpA9 LYS 126 HD3 0.03 -0.02 -0.02 -0.04 1.68 1.62 2jxpA9 LYS 126 HE2 0.03 0.02 -0.36 -0.04 2.99 2.64 2jxpA9 LYS 126 HE3 0.02 -0.01 -0.05 -0.04 2.99 2.90 2jxpA9 ASP 127 H 0.02 0.31 -0.58 -0.55 8.40 7.60 2jxpA9 ASP 127 HA 0.02 0.02 0.58 -0.75 4.63 4.49 2jxpA9 ASP 127 HB2 0.00 0.28 0.16 -0.04 2.71 3.11 2jxpA9 ASP 127 HB3 0.00 0.11 0.17 -0.04 2.70 2.94 2jxpA9 MET 128 H 0.02 0.60 -0.11 -0.55 8.47 8.43 2jxpA9 MET 128 HA 0.08 -0.00 0.46 -0.75 4.52 4.30 2jxpA9 MET 128 HB2 -0.07 0.16 0.18 -0.04 2.15 2.38 2jxpA9 MET 128 HB3 0.08 -0.08 0.00 -0.04 2.03 1.99 2jxpA9 MET 128 HG2 0.07 -0.09 -0.01 -0.04 2.63 2.56 2jxpA9 MET 128 HG3 0.03 0.38 0.13 -0.04 2.56 3.05 2jxpA9 MET 128 HE3 0.11 -0.00 -0.05 -0.04 2.10 2.11 2jxpA9 GLN 129 H -0.05 0.48 -0.10 -0.55 8.47 8.25 2jxpA9 GLN 129 HA 0.03 -0.01 0.39 -0.75 4.36 4.01 2jxpA9 GLN 129 HB2 -0.02 0.07 0.14 -0.04 2.15 2.30 2jxpA9 GLN 129 HB3 -0.01 -0.02 -0.05 -0.04 2.02 1.91 2jxpA9 GLN 129 HG2 -0.15 0.13 0.00 -0.04 2.40 2.34 2jxpA9 GLN 129 HG3 -0.07 -0.01 -0.02 -0.04 2.39 2.24 2jxpA9 GLN 129 HE21 -0.54 -0.04 -0.10 -0.04 6.97 6.25 2jxpA9 GLN 129 HE22 -0.79 0.04 -0.12 -0.04 7.69 6.78 2jxpA9 LYS 130 H 0.02 0.62 -0.18 -0.55 8.42 8.32 2jxpA9 LYS 130 HA 0.02 -0.00 0.30 -0.75 4.32 3.88 2jxpA9 LYS 130 HB2 0.02 0.04 0.14 -0.04 1.87 2.04 2jxpA9 LYS 130 HB3 0.02 0.04 0.23 -0.04 1.79 2.04 2jxpA9 LYS 130 HG2 0.02 -0.00 -0.21 -0.04 1.46 1.22 2jxpA9 LYS 130 HG3 0.03 -0.03 -0.01 -0.04 1.46 1.40 2jxpA9 LYS 130 HD2 0.03 -0.01 -0.01 -0.04 1.69 1.65 2jxpA9 LYS 130 HD3 0.02 0.00 -0.01 -0.04 1.68 1.66 2jxpA9 LYS 130 HE2 0.03 -0.01 -0.03 -0.04 2.99 2.94 2jxpA9 LYS 130 HE3 0.02 -0.01 -0.04 -0.04 2.99 2.92 2jxpA9 ASP 131 H 0.03 0.68 -0.09 -0.55 8.40 8.48 2jxpA9 ASP 131 HA 0.01 0.04 0.34 -0.75 4.63 4.27 2jxpA9 ASP 131 HB2 0.02 0.04 0.12 -0.04 2.71 2.86 2jxpA9 ASP 131 HB3 0.04 0.02 0.10 -0.04 2.70 2.82 2jxpA9 ALA 132 H 0.09 0.57 -0.15 -0.55 8.40 8.36 2jxpA9 ALA 132 HA 0.03 -0.02 0.35 -0.75 4.34 3.95 2jxpA9 ALA 132 HB3 0.16 -0.00 0.04 -0.04 1.41 1.56 2jxpA9 VAL 133 H 0.06 0.69 -0.13 -0.55 8.24 8.32 2jxpA9 VAL 133 HA 0.02 -0.05 0.37 -0.75 4.13 3.72 2jxpA9 VAL 133 HB 0.04 -0.01 0.05 -0.04 2.12 2.16 2jxpA9 VAL 133 HG13 0.00 0.07 -0.05 -0.04 0.97 0.94 2jxpA9 VAL 133 HG23 0.01 -0.02 -0.19 -0.04 0.95 0.71 2jxpA9 GLN 134 H -0.01 0.43 -0.36 -0.55 8.47 7.98 2jxpA9 GLN 134 HA -0.08 0.03 0.58 -0.75 4.36 4.13 2jxpA9 GLN 134 HB2 -0.02 0.15 0.14 -0.04 2.15 2.38 2jxpA9 GLN 134 HB3 -0.05 -0.06 0.01 -0.04 2.02 1.88 2jxpA9 GLN 134 HG2 -0.04 0.48 0.12 -0.04 2.40 2.92 2jxpA9 GLN 134 HG3 -0.04 -0.06 -0.02 -0.04 2.39 2.23 2jxpA9 GLN 134 HE21 -0.81 0.01 -0.02 -0.04 6.97 6.11 2jxpA9 GLN 134 HE22 -0.16 -0.00 -0.02 -0.04 7.69 7.47 2jxpA9 GLN 135 H -0.00 0.58 -0.07 -0.55 8.47 8.43 2jxpA9 GLN 135 HA -0.00 0.01 0.39 -0.75 4.36 4.00 2jxpA9 GLN 135 HB2 -0.01 0.19 0.20 -0.04 2.15 2.49 2jxpA9 GLN 135 HB3 -0.01 -0.07 0.01 -0.04 2.02 1.92 2jxpA9 GLN 135 HG2 0.01 0.42 0.02 -0.04 2.40 2.80 2jxpA9 GLN 135 HG3 0.00 -0.10 -0.04 -0.04 2.39 2.21 2jxpA9 GLN 135 HE21 0.01 -0.00 -0.06 -0.04 6.97 6.87 2jxpA9 GLN 135 HE22 0.01 -0.01 -0.02 -0.04 7.69 7.62 2jxpA9 ILE 136 H -0.01 0.50 -0.24 -0.55 8.25 7.95 2jxpA9 ILE 136 HA -0.01 0.02 0.33 -0.75 4.18 3.77 2jxpA9 ILE 136 HB -0.01 0.12 0.11 -0.04 1.89 2.07 2jxpA9 ILE 136 HG12 -0.03 -0.03 -0.03 -0.04 1.49 1.35 2jxpA9 ILE 136 HG13 -0.01 0.34 0.08 -0.04 1.21 1.57 2jxpA9 ILE 136 HG23 -0.01 -0.02 -0.16 -0.04 0.93 0.70 2jxpA9 ILE 136 HD13 -0.01 -0.03 -0.07 -0.04 0.88 0.73 2jxpA9 LEU 137 H -0.01 0.42 -0.13 -0.55 8.37 8.10 2jxpA9 LEU 137 HA 0.04 -0.03 0.28 -0.75 4.35 3.89 2jxpA9 LEU 137 HB2 -0.01 -0.01 0.05 -0.04 1.64 1.64 2jxpA9 LEU 137 HB3 -0.03 0.14 0.10 -0.04 1.64 1.80 2jxpA9 LEU 137 HG 0.01 0.01 -0.31 -0.04 1.64 1.31 2jxpA9 LEU 137 HD13 0.06 -0.02 -0.06 -0.04 0.93 0.86 2jxpA9 LEU 137 HD23 -0.03 0.01 -0.13 -0.04 0.89 0.70 2jxpA9 ARG 138 H 0.00 0.60 -0.35 -0.55 8.46 8.17 2jxpA9 ARG 138 HA 0.02 -0.00 0.35 -0.75 4.34 3.96 2jxpA9 ARG 138 HB2 0.00 0.15 0.08 -0.04 1.90 2.09 2jxpA9 ARG 138 HB3 0.01 0.15 0.13 -0.04 1.80 2.05 2jxpA9 ARG 138 HG2 0.01 -0.03 0.04 -0.04 1.67 1.65 2jxpA9 ARG 138 HG3 0.01 -0.03 -0.02 -0.04 1.67 1.59 2jxpA9 ARG 138 HD2 0.02 0.02 -0.16 -0.04 3.22 3.06 2jxpA9 ARG 138 HD3 0.03 -0.05 -0.12 -0.04 3.22 3.04 2jxpA9 GLN 139 H 0.04 0.54 -0.21 -0.55 8.47 8.29 2jxpA9 GLN 139 HA 0.08 0.07 0.58 -0.75 4.36 4.34 2jxpA9 GLN 139 HB2 0.03 0.10 0.13 -0.04 2.15 2.37 2jxpA9 GLN 139 HB3 0.06 -0.08 0.00 -0.04 2.02 1.96 2jxpA9 GLN 139 HG2 0.02 0.22 0.04 -0.04 2.40 2.65 2jxpA9 GLN 139 HG3 0.02 -0.07 -0.02 -0.04 2.39 2.28 2jxpA9 GLN 139 HE21 0.03 -0.06 -0.01 -0.04 6.97 6.89 2jxpA9 GLN 139 HE22 0.03 0.02 -0.02 -0.04 7.69 7.68 2jxpA9 VAL 140 H 0.07 0.73 0.04 -0.55 8.24 8.53 2jxpA9 VAL 140 HA 0.01 -0.01 0.31 -0.75 4.13 3.68 2jxpA9 VAL 140 HB 0.10 0.04 -0.01 -0.04 2.12 2.22 2jxpA9 VAL 140 HG13 0.16 -0.02 -0.07 -0.04 0.97 1.00 2jxpA9 VAL 140 HG23 -0.01 0.05 -0.11 -0.04 0.95 0.84 2jxpA9 SER 141 H 0.15 0.34 -0.60 -0.55 8.46 7.81 2jxpA9 SER 141 HA 0.16 0.09 0.84 -0.75 4.49 4.82 2jxpA9 SER 141 HB2 -0.00 -0.01 -0.17 -0.04 3.95 3.72 2jxpA9 SER 141 HB3 0.03 -0.02 -0.08 -0.04 3.93 3.83 2jxpA9 ALA 142 H 0.12 0.37 -0.04 -0.55 8.40 8.31 2jxpA9 ALA 142 HA -0.02 0.06 0.47 -0.75 4.34 4.10 2jxpA9 ALA 142 HB3 0.03 0.02 0.17 -0.04 1.41 1.59 2jxpA9 PHE 143 H 0.41 0.30 -0.44 -0.55 8.34 8.05 2jxpA9 PHE 143 HA 0.03 0.05 0.35 -0.75 4.62 4.29 2jxpA9 PHE 143 HB2 0.04 -0.11 -0.02 -0.04 3.15 3.03 2jxpA9 PHE 143 HB3 0.05 0.23 0.04 -0.04 3.06 3.33 2jxpA9 PHE 143 HD2 0.08 -0.02 -0.37 -0.04 7.28 6.93 2jxpA9 PHE 143 HE2 0.24 0.03 -0.01 -0.04 7.38 7.60 2jxpA9 PHE 143 HZ 0.27 -0.02 -0.02 -0.04 7.32 7.51 2jxpA9 THR 144 H -0.82 0.23 -0.37 -0.55 8.28 6.76 2jxpA9 THR 144 HA -0.41 0.07 0.37 -0.75 4.39 3.67 2jxpA9 THR 144 HB -1.07 -0.01 0.04 -0.04 4.32 3.25 2jxpA9 THR 144 HG23 -0.34 0.05 -0.03 -0.04 1.22 0.86 2jxpA9 SER 145 H -0.15 0.33 -0.51 -0.55 8.46 7.58 2jxpA9 SER 145 HA -0.07 -0.00 0.67 -0.75 4.49 4.34 2jxpA9 SER 145 HB2 -0.03 0.17 0.22 -0.04 3.95 4.27 2jxpA9 SER 145 HB3 -0.02 -0.04 0.05 -0.04 3.93 3.88 2jxpA9 ALA 146 H -0.03 0.20 0.11 -0.55 8.40 8.13 2jxpA9 ALA 146 HA 0.03 0.21 0.63 -0.75 4.34 4.46 2jxpA9 ALA 146 HB3 0.01 -0.02 0.03 -0.04 1.41 1.40 2jxpA9 GLY 147 H 0.01 0.03 0.13 -0.55 8.43 8.05 2jxpA9 GLY 147 HA2 -0.03 -0.00 0.37 -0.51 4.01 3.83 2jxpA9 GLY 147 HA3 0.10 0.28 0.89 -0.51 4.01 4.77 2jxpA9 LEU 148 H -0.04 0.13 0.15 -0.55 8.37 8.06 2jxpA9 LEU 148 HA -0.01 0.15 0.30 -0.75 4.35 4.03 2jxpA9 LEU 148 HB2 -0.06 0.01 0.08 -0.04 1.64 1.63 2jxpA9 LEU 148 HB3 -0.07 0.06 0.16 -0.04 1.64 1.74 2jxpA9 LEU 148 HG -0.03 -0.11 0.11 -0.04 1.64 1.56 2jxpA9 LEU 148 HD13 -0.04 0.02 0.04 -0.04 0.93 0.92 2jxpA9 LEU 148 HD23 -0.05 0.02 -0.03 -0.04 0.89 0.79 2jxpA9 GLU 149 H -0.20 0.01 -0.82 -0.55 8.60 7.04 2jxpA9 GLU 149 HA -0.25 0.12 0.48 -0.75 4.29 3.89 2jxpA9 GLU 149 HB2 -0.35 0.03 -0.02 -0.04 2.09 1.70 2jxpA9 GLU 149 HB3 -0.19 0.02 0.04 -0.04 1.99 1.81 2jxpA9 GLU 149 HG2 -0.10 0.04 -0.02 -0.04 2.34 2.22 2jxpA9 GLU 149 HG3 -0.13 -0.12 -0.05 -0.04 2.34 2.00 2jxpA9 HIS 150 H -0.20 0.29 -0.20 -0.55 8.41 7.75 2jxpA9 HIS 150 HA -0.08 0.01 0.29 -0.75 4.63 4.09 2jxpA9 HIS 150 HB2 0.09 0.02 0.13 -0.04 3.26 3.47 2jxpA9 HIS 150 HB3 -0.01 -0.00 -0.03 -0.04 3.20 3.12 2jxpA9 HIS 150 HD2 0.00 -0.01 -0.02 -0.04 6.97 6.90 2jxpA9 HIS 150 HE1 0.01 0.08 0.15 -0.04 7.75 7.94 2jxpA9 HIS 151 H -0.07 0.20 0.23 -0.55 8.41 8.22 2jxpA9 HIS 151 HA 0.04 0.07 0.52 -0.75 4.63 4.51 2jxpA9 HIS 151 HB2 -0.14 -0.03 0.26 -0.04 3.26 3.31 2jxpA9 HIS 151 HB3 -0.07 -0.00 0.14 -0.04 3.20 3.23 2jxpA9 HIS 151 HD2 -0.00 -0.01 0.01 -0.04 6.97 6.92 2jxpA9 HIS 151 HE1 -0.04 -0.07 0.07 -0.04 7.75 7.67 2jxpA9 HIS 152 H 0.03 0.45 0.15 -0.55 8.41 8.49 2jxpA9 HIS 152 HA -0.08 0.12 0.36 -0.75 4.63 4.27 2jxpA9 HIS 152 HB2 -0.16 -0.03 -0.20 -0.04 3.26 2.84 2jxpA9 HIS 152 HB3 -0.21 -0.03 0.18 -0.04 3.20 3.09 2jxpA9 HIS 152 HD2 -0.04 -0.03 0.10 -0.04 6.97 6.95 2jxpA9 HIS 152 HE1 -0.01 -0.04 -0.01 -0.04 7.75 7.65 2jxpA9 HIS 153 H 0.08 0.16 0.14 -0.55 8.41 8.25 2jxpA9 HIS 153 HA -0.13 0.19 0.96 -0.75 4.63 4.89 2jxpA9 HIS 153 HB2 0.02 0.06 0.08 -0.04 3.26 3.38 2jxpA9 HIS 153 HB3 0.03 -0.13 0.07 -0.04 3.20 3.13 2jxpA9 HIS 153 HD2 0.02 -0.03 0.02 -0.04 6.97 6.94 2jxpA9 HIS 153 HE1 0.06 0.04 0.00 -0.04 7.75 7.81 2jxpA9 HIS 154 H -0.10 0.15 0.13 -0.55 8.41 8.05 2jxpA9 HIS 154 HA -0.07 0.14 0.43 -0.75 4.63 4.38 2jxpA9 HIS 154 HB2 -0.24 -0.04 0.07 -0.04 3.26 3.01 2jxpA9 HIS 154 HB3 -0.32 0.04 0.04 -0.04 3.20 2.91 2jxpA9 HIS 154 HD2 -0.04 0.03 -0.04 -0.04 6.97 6.88 2jxpA9 HIS 154 HE1 -0.01 0.01 0.01 -0.04 7.75 7.72 2jxpA9 HIS 155 H 0.13 -0.04 -0.20 -0.55 8.41 7.76 2jxpA9 HIS 155 HA 0.08 0.28 0.71 -0.75 4.63 4.94 2jxpA9 HIS 155 HB2 0.07 -0.01 0.04 -0.04 3.26 3.31 2jxpA9 HIS 155 HB3 0.04 0.04 0.03 -0.04 3.20 3.28 2jxpA9 HIS 155 HD2 0.04 0.03 -0.04 -0.04 6.97 6.96 2jxpA9 HIS 155 HE1 0.04 0.01 -0.04 -0.04 7.75 7.71