============================================================================= 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 -7.129 39.289 0.760 -99.200 -91.000 PHE 14 1.000 3.793 15.941 9.298 -99.200 -91.000 TYR 18 0.840 14.431 8.069 8.308 -99.200 -91.000 HIS 38 0.900 -1.026 12.170 -4.724 -99.200 -91.000 HIS 58 0.900 6.395 -8.407 6.123 -99.200 -91.000 PHE 77 1.000 -5.404 -17.517 -7.563 -99.200 -91.000 TYR 81 0.840 -0.124 -4.835 -0.427 -99.200 -91.000 HIS 91 0.900 13.812 14.357 18.121 -99.200 -91.000 PHE 109 1.000 -8.057 -20.181 -14.805 -99.200 -91.000 TYR 125 0.840 1.581 -6.338 -7.879 -99.200 -91.000 PHE 143 1.000 -3.810 8.744 12.807 -99.200 -91.000 HIS 150 0.900 -9.482 11.108 20.691 -99.200 -91.000 HIS 151 0.900 -13.041 4.347 19.250 -99.200 -91.000 HIS 152 0.900 -16.232 10.461 23.071 -99.200 -91.000 HIS 153 0.900 -10.207 6.394 29.498 -99.200 -91.000 HIS 154 0.900 -7.100 4.739 23.505 -99.200 -91.000 HIS 155 0.900 -8.522 -0.292 28.798 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jxpA19 MET 1 HA -0.15 -0.11 0.15 -0.75 4.52 3.65 2jxpA19 MET 1 HB2 -0.05 0.02 -0.02 -0.04 2.15 2.07 2jxpA19 MET 1 HB3 -0.04 -0.06 0.01 -0.04 2.03 1.91 2jxpA19 MET 1 HG2 -0.04 0.01 0.03 -0.04 2.63 2.59 2jxpA19 MET 1 HG3 -0.02 -0.00 0.01 -0.04 2.56 2.51 2jxpA19 MET 1 HE3 -0.01 0.00 0.01 -0.04 2.10 2.06 2jxpA19 GLY 2 H -0.08 0.01 0.04 -0.55 8.43 7.85 2jxpA19 GLY 2 HA2 0.04 -0.09 0.40 -0.51 4.01 3.85 2jxpA19 GLY 2 HA3 -0.03 0.12 0.44 -0.51 4.01 4.03 2jxpA19 PHE 3 H 0.29 -0.00 0.10 -0.55 8.34 8.17 2jxpA19 PHE 3 HA -0.00 0.14 0.41 -0.75 4.62 4.42 2jxpA19 PHE 3 HB2 -0.00 -0.02 0.02 -0.04 3.15 3.11 2jxpA19 PHE 3 HB3 -0.00 0.00 0.03 -0.04 3.06 3.05 2jxpA19 PHE 3 HD2 -0.00 -0.03 0.04 -0.04 7.28 7.25 2jxpA19 PHE 3 HE2 -0.00 -0.00 -0.01 -0.04 7.38 7.33 2jxpA19 PHE 3 HZ -0.00 0.01 -0.02 -0.04 7.32 7.27 2jxpA19 LYS 4 H 0.16 0.09 0.09 -0.55 8.42 8.22 2jxpA19 LYS 4 HA 0.04 0.17 0.39 -0.75 4.32 4.17 2jxpA19 LYS 4 HB2 0.06 -0.06 0.21 -0.04 1.87 2.04 2jxpA19 LYS 4 HB3 0.03 0.03 0.10 -0.04 1.79 1.91 2jxpA19 LYS 4 HG2 0.01 -0.02 0.04 -0.04 1.46 1.46 2jxpA19 LYS 4 HG3 0.01 0.08 0.02 -0.04 1.46 1.52 2jxpA19 LYS 4 HD2 0.01 -0.12 0.05 -0.04 1.69 1.59 2jxpA19 LYS 4 HD3 0.02 -0.04 0.06 -0.04 1.68 1.68 2jxpA19 LYS 4 HE2 -0.03 0.09 -0.00 -0.04 2.99 3.01 2jxpA19 LYS 4 HE3 -0.06 0.01 0.00 -0.04 2.99 2.91 2jxpA19 LEU 5 H 0.05 0.42 0.31 -0.55 8.37 8.60 2jxpA19 LEU 5 HA 0.02 0.18 0.77 -0.75 4.35 4.57 2jxpA19 LEU 5 HB2 0.03 0.03 0.02 -0.04 1.64 1.69 2jxpA19 LEU 5 HB3 0.02 -0.09 0.10 -0.04 1.64 1.62 2jxpA19 LEU 5 HG 0.02 -0.02 -0.04 -0.04 1.64 1.56 2jxpA19 LEU 5 HD13 0.01 0.04 -0.02 -0.04 0.93 0.93 2jxpA19 LEU 5 HD23 0.08 -0.04 -0.38 -0.04 0.89 0.51 2jxpA19 ARG 6 H 0.01 0.18 0.06 -0.55 8.46 8.16 2jxpA19 ARG 6 HA 0.00 0.05 0.48 -0.75 4.34 4.12 2jxpA19 ARG 6 HB2 0.00 0.03 -0.49 -0.04 1.90 1.41 2jxpA19 ARG 6 HB3 -0.00 -0.00 -0.03 -0.04 1.80 1.73 2jxpA19 ARG 6 HG2 -0.00 -0.08 0.01 -0.04 1.67 1.56 2jxpA19 ARG 6 HG3 -0.00 0.12 0.10 -0.04 1.67 1.84 2jxpA19 ARG 6 HD2 -0.01 -0.01 -0.05 -0.04 3.22 3.11 2jxpA19 ARG 6 HD3 -0.00 0.00 -0.08 -0.04 3.22 3.10 2jxpA19 GLY 7 H -0.00 0.19 0.02 -0.55 8.43 8.09 2jxpA19 GLY 7 HA2 -0.01 0.21 0.86 -0.51 4.01 4.57 2jxpA19 GLY 7 HA3 -0.01 0.01 0.36 -0.51 4.01 3.87 2jxpA19 GLN 8 H -0.01 0.22 -0.27 -0.55 8.47 7.86 2jxpA19 GLN 8 HA -0.01 0.22 0.90 -0.75 4.36 4.71 2jxpA19 GLN 8 HB2 -0.01 -0.03 -0.07 -0.04 2.15 1.99 2jxpA19 GLN 8 HB3 -0.00 0.08 -0.14 -0.04 2.02 1.91 2jxpA19 GLN 8 HG2 -0.01 0.19 -0.16 -0.04 2.40 2.38 2jxpA19 GLN 8 HG3 -0.01 -0.22 -0.35 -0.04 2.39 1.78 2jxpA19 GLN 8 HE21 -0.01 -0.02 -0.12 -0.04 6.97 6.78 2jxpA19 GLN 8 HE22 -0.02 -0.00 -0.08 -0.04 7.69 7.55 2jxpA19 VAL 9 H -0.02 0.22 0.10 -0.55 8.24 7.99 2jxpA19 VAL 9 HA -0.01 0.13 0.62 -0.75 4.13 4.12 2jxpA19 VAL 9 HB -0.03 -0.00 0.05 -0.04 2.12 2.10 2jxpA19 VAL 9 HG13 -0.05 0.02 0.13 -0.04 0.97 1.03 2jxpA19 VAL 9 HG23 0.00 -0.00 -0.10 -0.04 0.95 0.81 2jxpA19 SER 10 H 0.03 0.19 0.05 -0.55 8.46 8.18 2jxpA19 SER 10 HA 0.02 0.19 0.87 -0.75 4.49 4.82 2jxpA19 SER 10 HB2 0.05 0.02 -0.09 -0.04 3.95 3.89 2jxpA19 SER 10 HB3 0.08 -0.00 -0.08 -0.04 3.93 3.89 2jxpA19 GLU 11 H -0.00 0.28 0.09 -0.55 8.60 8.42 2jxpA19 GLU 11 HA -0.01 0.09 0.87 -0.75 4.29 4.49 2jxpA19 GLU 11 HB2 -0.04 -0.02 -0.01 -0.04 2.09 1.98 2jxpA19 GLU 11 HB3 -0.01 0.04 -0.40 -0.04 1.99 1.58 2jxpA19 GLU 11 HG2 -0.02 0.00 -0.14 -0.04 2.34 2.14 2jxpA19 GLU 11 HG3 -0.04 0.01 -0.28 -0.04 2.34 1.99 2jxpA19 LEU 12 H -0.09 0.20 0.18 -0.55 8.37 8.11 2jxpA19 LEU 12 HA -0.23 0.23 0.72 -0.75 4.35 4.32 2jxpA19 LEU 12 HB2 -0.92 -0.06 -0.01 -0.04 1.64 0.61 2jxpA19 LEU 12 HB3 -0.18 0.12 -0.05 -0.04 1.64 1.50 2jxpA19 LEU 12 HG -0.04 -0.09 -0.24 -0.04 1.64 1.23 2jxpA19 LEU 12 HD13 -0.02 -0.02 0.01 -0.04 0.93 0.86 2jxpA19 LEU 12 HD23 0.21 0.00 -0.15 -0.04 0.89 0.91 2jxpA19 PRO 13 HA -0.15 0.09 0.23 -0.51 4.44 4.10 2jxpA19 PRO 13 HB2 -0.07 0.02 0.03 -0.04 2.28 2.22 2jxpA19 PRO 13 HB3 -0.11 0.04 0.10 -0.04 2.02 2.01 2jxpA19 PRO 13 HG2 -0.44 0.01 0.02 -0.04 2.03 1.58 2jxpA19 PRO 13 HG3 -0.13 0.07 0.07 -0.04 2.03 2.00 2jxpA19 PRO 13 HD2 -0.87 0.10 0.19 -0.04 3.68 3.05 2jxpA19 PRO 13 HD3 -0.26 0.18 0.20 -0.04 3.65 3.72 2jxpA19 PHE 14 H -1.04 0.05 -0.52 -0.55 8.34 6.29 2jxpA19 PHE 14 HA 0.01 0.19 0.89 -0.75 4.62 4.96 2jxpA19 PHE 14 HB2 0.01 -0.05 -0.16 -0.04 3.15 2.91 2jxpA19 PHE 14 HB3 0.01 0.06 -0.01 -0.04 3.06 3.08 2jxpA19 PHE 14 HD2 0.02 0.02 -0.14 -0.04 7.28 7.13 2jxpA19 PHE 14 HE2 0.02 0.02 -0.08 -0.04 7.38 7.30 2jxpA19 PHE 14 HZ 0.03 0.08 -0.06 -0.04 7.32 7.32 2jxpA19 GLU 15 H 0.13 0.14 0.15 -0.55 8.60 8.48 2jxpA19 GLU 15 HA 0.07 0.23 0.48 -0.75 4.29 4.32 2jxpA19 GLU 15 HB2 0.05 -0.06 0.07 -0.04 2.09 2.11 2jxpA19 GLU 15 HB3 0.04 0.10 0.12 -0.04 1.99 2.21 2jxpA19 GLU 15 HG2 0.02 0.10 -0.10 -0.04 2.34 2.32 2jxpA19 GLU 15 HG3 0.03 -0.02 -0.05 -0.04 2.34 2.26 2jxpA19 ARG 16 H 0.12 0.04 -0.01 -0.55 8.46 8.06 2jxpA19 ARG 16 HA 0.06 0.32 0.96 -0.75 4.34 4.93 2jxpA19 ARG 16 HB2 0.03 0.07 0.05 -0.04 1.90 2.01 2jxpA19 ARG 16 HB3 0.04 0.09 -0.02 -0.04 1.80 1.87 2jxpA19 ARG 16 HG2 0.04 -0.15 0.10 -0.04 1.67 1.61 2jxpA19 ARG 16 HG3 0.02 0.08 -0.09 -0.04 1.67 1.64 2jxpA19 ARG 16 HD2 0.03 0.10 -0.11 -0.04 3.22 3.20 2jxpA19 ARG 16 HD3 0.06 -0.22 -0.02 -0.04 3.22 3.00 2jxpA19 VAL 17 H 0.05 0.68 0.31 -0.55 8.24 8.72 2jxpA19 VAL 17 HA -0.03 0.00 1.02 -0.75 4.13 4.37 2jxpA19 VAL 17 HB -0.06 0.03 -0.13 -0.04 2.12 1.92 2jxpA19 VAL 17 HG13 -0.03 -0.02 -0.34 -0.04 0.97 0.54 2jxpA19 VAL 17 HG23 0.05 0.00 -0.25 -0.04 0.95 0.70 2jxpA19 TYR 18 H 0.05 0.69 0.35 -0.55 8.29 8.83 2jxpA19 TYR 18 HA -0.03 0.27 0.99 -0.75 4.56 5.04 2jxpA19 TYR 18 HB2 -0.05 0.09 -0.20 -0.04 3.06 2.86 2jxpA19 TYR 18 HB3 -0.07 0.01 0.10 -0.04 2.98 2.98 2jxpA19 TYR 18 HD2 -0.04 0.09 -0.20 -0.04 7.15 6.96 2jxpA19 TYR 18 HE2 -0.02 0.02 -0.22 -0.04 6.85 6.59 2jxpA19 ILE 19 H -0.35 0.28 0.16 -0.55 8.25 7.80 2jxpA19 ILE 19 HA -0.24 0.19 1.04 -0.75 4.18 4.42 2jxpA19 ILE 19 HB -0.11 -0.01 -0.03 -0.04 1.89 1.69 2jxpA19 ILE 19 HG12 -0.14 -0.05 -0.32 -0.04 1.49 0.95 2jxpA19 ILE 19 HG13 -0.10 0.10 0.03 -0.04 1.21 1.19 2jxpA19 ILE 19 HG23 -0.15 0.01 0.03 -0.04 0.93 0.78 2jxpA19 ILE 19 HD13 -0.06 -0.02 -0.06 -0.04 0.88 0.69 2jxpA19 THR 20 H -0.21 0.69 0.27 -0.55 8.28 8.48 2jxpA19 THR 20 HA -0.26 0.17 0.94 -0.75 4.39 4.48 2jxpA19 THR 20 HB 0.01 0.02 -0.15 -0.04 4.32 4.16 2jxpA19 THR 20 HG23 -0.01 0.00 -0.04 -0.04 1.22 1.13 2jxpA19 ALA 21 H -0.07 0.25 0.09 -0.55 8.40 8.12 2jxpA19 ALA 21 HA -0.02 0.38 1.02 -0.75 4.34 4.96 2jxpA19 ALA 21 HB3 -0.03 -0.06 0.11 -0.04 1.41 1.39 2jxpA19 PRO 22 HA 0.02 0.07 0.28 -0.51 4.44 4.30 2jxpA19 PRO 22 HB2 0.04 0.05 0.01 -0.04 2.28 2.33 2jxpA19 PRO 22 HB3 0.02 0.02 0.11 -0.04 2.02 2.13 2jxpA19 PRO 22 HG2 0.05 -0.02 0.16 -0.04 2.03 2.19 2jxpA19 PRO 22 HG3 0.03 0.10 0.17 -0.04 2.03 2.29 2jxpA19 PRO 22 HD2 0.01 0.30 0.35 -0.04 3.68 4.30 2jxpA19 PRO 22 HD3 0.01 0.10 0.04 -0.04 3.65 3.76 2jxpA19 ALA 23 H 0.03 0.04 -0.32 -0.55 8.40 7.61 2jxpA19 ALA 23 HA 0.03 0.26 0.86 -0.75 4.34 4.73 2jxpA19 ALA 23 HB3 0.05 -0.00 0.04 -0.04 1.41 1.46 2jxpA19 GLY 24 H 0.01 0.52 -0.22 -0.55 8.43 8.20 2jxpA19 GLY 24 HA2 -0.00 0.01 0.33 -0.51 4.01 3.83 2jxpA19 GLY 24 HA3 0.01 0.09 0.41 -0.51 4.01 4.00 2jxpA19 LEU 25 H -0.00 0.01 -0.07 -0.55 8.37 7.75 2jxpA19 LEU 25 HA 0.00 0.21 0.33 -0.75 4.35 4.14 2jxpA19 LEU 25 HB2 -0.01 -0.06 0.02 -0.04 1.64 1.55 2jxpA19 LEU 25 HB3 -0.01 -0.04 0.05 -0.04 1.64 1.60 2jxpA19 LEU 25 HG -0.00 0.14 -0.11 -0.04 1.64 1.62 2jxpA19 LEU 25 HD13 0.01 0.02 -0.06 -0.04 0.93 0.86 2jxpA19 LEU 25 HD23 -0.09 0.06 0.03 -0.04 0.89 0.85 2jxpA19 THR 26 H 0.01 0.23 0.19 -0.55 8.28 8.16 2jxpA19 THR 26 HA 0.00 0.12 0.38 -0.75 4.39 4.15 2jxpA19 THR 26 HB 0.01 0.04 0.04 -0.04 4.32 4.37 2jxpA19 THR 26 HG23 0.02 0.04 0.11 -0.04 1.22 1.35 2jxpA19 ILE 27 H 0.02 0.11 -0.16 -0.55 8.25 7.66 2jxpA19 ILE 27 HA 0.02 0.08 0.31 -0.75 4.18 3.83 2jxpA19 ILE 27 HB 0.10 0.03 0.03 -0.04 1.89 2.00 2jxpA19 ILE 27 HG12 0.00 0.02 -0.12 -0.04 1.49 1.35 2jxpA19 ILE 27 HG13 0.00 0.02 -0.21 -0.04 1.21 0.98 2jxpA19 ILE 27 HG23 -0.00 -0.00 -0.16 -0.04 0.93 0.73 2jxpA19 ILE 27 HD13 0.08 0.01 -0.05 -0.04 0.88 0.87 2jxpA19 GLY 28 H -0.01 0.29 -0.57 -0.55 8.43 7.60 2jxpA19 GLY 28 HA2 -0.03 0.05 0.38 -0.51 4.01 3.91 2jxpA19 GLY 28 HA3 -0.03 0.08 0.22 -0.51 4.01 3.77 2jxpA19 SER 29 H -0.01 0.32 -0.04 -0.55 8.46 8.18 2jxpA19 SER 29 HA -0.01 0.05 0.36 -0.75 4.49 4.13 2jxpA19 SER 29 HB2 -0.01 0.02 0.09 -0.04 3.95 4.01 2jxpA19 SER 29 HB3 -0.00 0.05 0.14 -0.04 3.93 4.08 2jxpA19 ASP 30 H -0.01 0.45 -0.13 -0.55 8.40 8.16 2jxpA19 ASP 30 HA -0.01 0.06 0.44 -0.75 4.63 4.37 2jxpA19 ASP 30 HB2 -0.02 0.06 0.03 -0.04 2.71 2.75 2jxpA19 ASP 30 HB3 -0.02 0.01 -0.02 -0.04 2.70 2.63 2jxpA19 LEU 31 H -0.02 0.35 -0.32 -0.55 8.37 7.83 2jxpA19 LEU 31 HA -0.04 0.02 0.42 -0.75 4.35 4.00 2jxpA19 LEU 31 HB2 -0.02 0.07 0.14 -0.04 1.64 1.78 2jxpA19 LEU 31 HB3 -0.03 0.13 0.19 -0.04 1.64 1.89 2jxpA19 LEU 31 HG -0.02 -0.01 -0.23 -0.04 1.64 1.34 2jxpA19 LEU 31 HD13 -0.03 -0.01 0.01 -0.04 0.93 0.87 2jxpA19 LEU 31 HD23 -0.02 -0.01 -0.10 -0.04 0.89 0.72 2jxpA19 GLU 32 H -0.02 0.66 -0.07 -0.55 8.60 8.62 2jxpA19 GLU 32 HA -0.01 -0.03 0.37 -0.75 4.29 3.86 2jxpA19 GLU 32 HB2 -0.01 0.21 0.18 -0.04 2.09 2.43 2jxpA19 GLU 32 HB3 -0.01 -0.03 0.03 -0.04 1.99 1.94 2jxpA19 GLU 32 HG2 -0.04 -0.06 0.02 -0.04 2.34 2.22 2jxpA19 GLU 32 HG3 -0.03 0.23 0.03 -0.04 2.34 2.53 2jxpA19 ARG 33 H -0.01 0.40 -0.30 -0.55 8.46 8.00 2jxpA19 ARG 33 HA 0.01 0.04 0.42 -0.75 4.34 4.06 2jxpA19 ARG 33 HB2 0.00 0.08 0.14 -0.04 1.90 2.09 2jxpA19 ARG 33 HB3 0.02 -0.02 0.04 -0.04 1.80 1.79 2jxpA19 ARG 33 HG2 0.01 -0.04 0.01 -0.04 1.67 1.61 2jxpA19 ARG 33 HG3 -0.00 0.39 0.15 -0.04 1.67 2.17 2jxpA19 ARG 33 HD2 0.00 -0.04 -0.02 -0.04 3.22 3.12 2jxpA19 ARG 33 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.15 2jxpA19 VAL 34 H -0.03 0.64 0.00 -0.55 8.24 8.30 2jxpA19 VAL 34 HA -0.03 0.02 0.38 -0.75 4.13 3.75 2jxpA19 VAL 34 HB -0.12 0.04 0.13 -0.04 2.12 2.14 2jxpA19 VAL 34 HG13 -0.60 -0.01 -0.14 -0.04 0.97 0.18 2jxpA19 VAL 34 HG23 -0.09 0.04 -0.01 -0.04 0.95 0.85 2jxpA19 ILE 35 H -0.03 0.67 -0.18 -0.55 8.25 8.16 2jxpA19 ILE 35 HA 0.01 -0.03 0.41 -0.75 4.18 3.83 2jxpA19 ILE 35 HB 0.01 0.13 0.07 -0.04 1.89 2.06 2jxpA19 ILE 35 HG12 0.02 -0.06 -0.05 -0.04 1.49 1.35 2jxpA19 ILE 35 HG13 -0.01 0.23 0.01 -0.04 1.21 1.39 2jxpA19 ILE 35 HG23 0.05 0.00 -0.28 -0.04 0.93 0.66 2jxpA19 ILE 35 HD13 0.02 -0.04 -0.17 -0.04 0.88 0.64 2jxpA19 SER 36 H 0.03 0.41 -0.12 -0.55 8.46 8.24 2jxpA19 SER 36 HA 0.04 0.26 0.36 -0.75 4.49 4.39 2jxpA19 SER 36 HB2 0.03 -0.08 0.17 -0.04 3.95 4.02 2jxpA19 SER 36 HB3 0.03 0.03 0.17 -0.04 3.93 4.12 2jxpA19 THR 37 H 0.08 0.42 -0.24 -0.55 8.28 7.98 2jxpA19 THR 37 HA 0.05 0.07 0.54 -0.75 4.39 4.30 2jxpA19 THR 37 HB 0.08 -0.08 0.07 -0.04 4.32 4.35 2jxpA19 THR 37 HG23 0.05 -0.00 0.01 -0.04 1.22 1.23 2jxpA19 HIS 38 H 0.19 0.34 -0.14 -0.55 8.41 8.26 2jxpA19 HIS 38 HA 0.00 0.05 0.90 -0.75 4.63 4.83 2jxpA19 HIS 38 HB2 0.01 0.14 0.21 -0.04 3.26 3.58 2jxpA19 HIS 38 HB3 0.00 -0.09 0.06 -0.04 3.20 3.13 2jxpA19 HIS 38 HD2 -0.00 -0.06 0.00 -0.04 6.97 6.87 2jxpA19 HIS 38 HE1 0.00 -0.05 -0.03 -0.04 7.75 7.63 2jxpA19 THR 39 H 0.11 0.41 0.24 -0.55 8.28 8.49 2jxpA19 THR 39 HA 0.04 0.19 0.69 -0.75 4.39 4.56 2jxpA19 THR 39 HB 0.02 -0.24 0.28 -0.04 4.32 4.34 2jxpA19 THR 39 HG23 0.05 0.06 -0.04 -0.04 1.22 1.25 2jxpA19 ARG 40 H 0.01 0.03 0.20 -0.55 8.46 8.14 2jxpA19 ARG 40 HA 0.02 0.27 0.82 -0.75 4.34 4.69 2jxpA19 ARG 40 HB2 0.00 -0.02 0.03 -0.04 1.90 1.87 2jxpA19 ARG 40 HB3 -0.00 0.02 0.04 -0.04 1.80 1.82 2jxpA19 ARG 40 HG2 0.00 -0.04 0.02 -0.04 1.67 1.61 2jxpA19 ARG 40 HG3 0.01 -0.02 0.14 -0.04 1.67 1.76 2jxpA19 ARG 40 HD2 0.01 -0.06 0.04 -0.04 3.22 3.17 2jxpA19 ARG 40 HD3 0.01 0.11 0.12 -0.04 3.22 3.42 2jxpA19 ALA 41 H 0.04 -0.03 -0.18 -0.55 8.40 7.69 2jxpA19 ALA 41 HA 0.07 0.14 0.63 -0.75 4.34 4.43 2jxpA19 ALA 41 HB3 0.11 -0.01 -0.09 -0.04 1.41 1.39 2jxpA19 LYS 42 H 0.06 0.26 0.11 -0.55 8.42 8.30 2jxpA19 LYS 42 HA 0.03 0.11 0.70 -0.75 4.32 4.42 2jxpA19 LYS 42 HB2 0.03 0.13 -0.09 -0.04 1.87 1.91 2jxpA19 LYS 42 HB3 0.04 0.03 0.12 -0.04 1.79 1.93 2jxpA19 LYS 42 HG2 0.02 -0.08 0.08 -0.04 1.46 1.45 2jxpA19 LYS 42 HG3 0.02 0.00 0.00 -0.04 1.46 1.44 2jxpA19 LYS 42 HD2 0.03 -0.05 -0.70 -0.04 1.69 0.93 2jxpA19 LYS 42 HD3 0.02 0.00 -0.12 -0.04 1.68 1.55 2jxpA19 LYS 42 HE2 0.03 0.02 -0.04 -0.04 2.99 2.96 2jxpA19 LYS 42 HE3 0.02 -0.06 -0.10 -0.04 2.99 2.82 2jxpA19 VAL 43 H 0.02 0.18 0.14 -0.55 8.24 8.03 2jxpA19 VAL 43 HA 0.02 0.23 0.66 -0.75 4.13 4.29 2jxpA19 VAL 43 HB 0.01 -0.01 0.19 -0.04 2.12 2.27 2jxpA19 VAL 43 HG13 -0.02 -0.02 -0.06 -0.04 0.97 0.83 2jxpA19 VAL 43 HG23 -0.00 -0.01 0.02 -0.04 0.95 0.91 2jxpA19 VAL 44 H 0.06 0.60 0.42 -0.55 8.24 8.77 2jxpA19 VAL 44 HA 0.05 0.14 0.84 -0.75 4.13 4.40 2jxpA19 VAL 44 HB 0.04 -0.08 0.15 -0.04 2.12 2.18 2jxpA19 VAL 44 HG13 0.03 0.05 0.02 -0.04 0.97 1.02 2jxpA19 VAL 44 HG23 0.09 0.07 -0.15 -0.04 0.95 0.92 2jxpA19 ASN 45 H 0.06 0.18 0.15 -0.55 8.53 8.37 2jxpA19 ASN 45 HA 0.18 0.17 0.62 -0.75 4.76 4.97 2jxpA19 ASN 45 HB2 0.05 0.03 0.08 -0.04 2.88 3.00 2jxpA19 ASN 45 HB3 0.04 -0.00 0.11 -0.04 2.79 2.90 2jxpA19 ASN 45 HD21 0.03 0.00 0.05 -0.04 7.03 7.07 2jxpA19 ASN 45 HD22 0.04 -0.01 0.06 -0.04 7.74 7.79 2jxpA19 LYS 46 H 0.08 0.19 -0.45 -0.55 8.42 7.70 2jxpA19 LYS 46 HA -0.32 0.11 0.50 -0.75 4.32 3.85 2jxpA19 LYS 46 HB2 -0.13 -0.08 0.06 -0.04 1.87 1.68 2jxpA19 LYS 46 HB3 -0.05 0.18 -0.15 -0.04 1.79 1.73 2jxpA19 LYS 46 HG2 -0.07 -0.12 -0.16 -0.04 1.46 1.07 2jxpA19 LYS 46 HG3 -0.05 0.05 -0.08 -0.04 1.46 1.35 2jxpA19 LYS 46 HD2 -0.00 0.05 -0.18 -0.04 1.69 1.52 2jxpA19 LYS 46 HD3 0.00 -0.11 -0.00 -0.04 1.68 1.53 2jxpA19 LYS 46 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 2jxpA19 LYS 46 HE3 -0.01 0.06 0.01 -0.04 2.99 3.01 2jxpA19 ALA 47 H -0.54 0.18 0.07 -0.55 8.40 7.56 2jxpA19 ALA 47 HA -0.29 0.10 0.31 -0.75 4.34 3.71 2jxpA19 ALA 47 HB3 -0.39 0.06 0.01 -0.04 1.41 1.05 2jxpA19 GLU 48 H -0.18 -0.01 -0.15 -0.55 8.60 7.71 2jxpA19 GLU 48 HA -0.11 0.09 0.34 -0.75 4.29 3.86 2jxpA19 GLU 48 HB2 -0.05 0.04 0.02 -0.04 2.09 2.06 2jxpA19 GLU 48 HB3 -0.08 -0.02 0.07 -0.04 1.99 1.92 2jxpA19 GLU 48 HG2 -0.09 -0.13 -0.09 -0.04 2.34 1.98 2jxpA19 GLU 48 HG3 -0.05 0.10 -0.23 -0.04 2.34 2.12 2jxpA19 LYS 49 H -0.09 0.09 -0.64 -0.55 8.42 7.23 2jxpA19 LYS 49 HA -0.04 0.20 0.89 -0.75 4.32 4.62 2jxpA19 LYS 49 HB2 -0.03 -0.05 -0.11 -0.04 1.87 1.64 2jxpA19 LYS 49 HB3 -0.02 -0.03 0.13 -0.04 1.79 1.83 2jxpA19 LYS 49 HG2 -0.01 0.05 0.02 -0.04 1.46 1.48 2jxpA19 LYS 49 HG3 -0.01 -0.03 -0.01 -0.04 1.46 1.37 2jxpA19 LYS 49 HD2 0.00 -0.04 -0.03 -0.04 1.69 1.57 2jxpA19 LYS 49 HD3 -0.01 0.05 -0.33 -0.04 1.68 1.36 2jxpA19 LYS 49 HE2 0.01 -0.01 -0.07 -0.04 2.99 2.88 2jxpA19 LYS 49 HE3 0.01 0.02 -0.05 -0.04 2.99 2.92 2jxpA19 SER 50 H -0.08 0.36 0.02 -0.55 8.46 8.22 2jxpA19 SER 50 HA -0.02 0.10 0.47 -0.75 4.49 4.29 2jxpA19 SER 50 HB2 -0.02 0.15 -0.14 -0.04 3.95 3.90 2jxpA19 SER 50 HB3 -0.09 0.11 -0.03 -0.04 3.93 3.88 2jxpA19 GLU 51 H -0.05 0.51 0.41 -0.55 8.60 8.92 2jxpA19 GLU 51 HA -0.04 0.20 0.98 -0.75 4.29 4.68 2jxpA19 GLU 51 HB2 0.03 0.02 0.13 -0.04 2.09 2.24 2jxpA19 GLU 51 HB3 0.06 -0.00 0.16 -0.04 1.99 2.17 2jxpA19 GLU 51 HG2 0.04 0.08 0.01 -0.04 2.34 2.43 2jxpA19 GLU 51 HG3 0.04 0.00 -0.08 -0.04 2.34 2.27 2jxpA19 ALA 52 H -0.16 0.12 0.30 -0.55 8.40 8.12 2jxpA19 ALA 52 HA -0.23 -0.04 0.52 -0.75 4.34 3.84 2jxpA19 ALA 52 HB3 -0.75 0.06 -0.05 -0.04 1.41 0.63 2jxpA19 ILE 53 H -0.13 0.76 0.13 -0.55 8.25 8.46 2jxpA19 ILE 53 HA 0.01 0.34 0.97 -0.75 4.18 4.75 2jxpA19 ILE 53 HB -0.00 -0.02 -0.10 -0.04 1.89 1.72 2jxpA19 ILE 53 HG12 0.21 0.02 -0.09 -0.04 1.49 1.59 2jxpA19 ILE 53 HG13 -0.03 -0.13 -0.65 -0.04 1.21 0.36 2jxpA19 ILE 53 HG23 0.10 -0.02 -0.28 -0.04 0.93 0.69 2jxpA19 ILE 53 HD13 -0.00 -0.02 -0.16 -0.04 0.88 0.66 2jxpA19 ILE 54 H -0.06 0.62 0.25 -0.55 8.25 8.51 2jxpA19 ILE 54 HA -0.03 0.20 1.00 -0.75 4.18 4.60 2jxpA19 ILE 54 HB -0.06 -0.06 0.12 -0.04 1.89 1.85 2jxpA19 ILE 54 HG12 0.01 0.02 -0.12 -0.04 1.49 1.36 2jxpA19 ILE 54 HG13 -0.00 0.06 -0.09 -0.04 1.21 1.13 2jxpA19 ILE 54 HG23 -0.02 -0.00 -0.18 -0.04 0.93 0.68 2jxpA19 ILE 54 HD13 -0.04 -0.04 -0.28 -0.04 0.88 0.49 2jxpA19 GLN 55 H -0.02 0.58 0.27 -0.55 8.47 8.75 2jxpA19 GLN 55 HA -0.04 0.21 0.89 -0.75 4.36 4.68 2jxpA19 GLN 55 HB2 -0.00 0.01 -0.06 -0.04 2.15 2.05 2jxpA19 GLN 55 HB3 -0.01 -0.07 0.16 -0.04 2.02 2.06 2jxpA19 GLN 55 HG2 0.00 -0.03 -0.38 -0.04 2.40 1.94 2jxpA19 GLN 55 HG3 0.00 0.05 -0.09 -0.04 2.39 2.31 2jxpA19 GLN 55 HE21 0.01 0.01 -0.14 -0.04 6.97 6.81 2jxpA19 GLN 55 HE22 0.01 0.02 -0.08 -0.04 7.69 7.59 2jxpA19 ILE 56 H -0.04 0.48 0.22 -0.55 8.25 8.36 2jxpA19 ILE 56 HA -0.01 0.10 0.98 -0.75 4.18 4.50 2jxpA19 ILE 56 HB -0.03 0.01 -0.03 -0.04 1.89 1.80 2jxpA19 ILE 56 HG12 -0.03 0.10 -0.12 -0.04 1.49 1.40 2jxpA19 ILE 56 HG13 -0.02 -0.08 -0.16 -0.04 1.21 0.90 2jxpA19 ILE 56 HG23 -0.03 0.02 0.09 -0.04 0.93 0.97 2jxpA19 ILE 56 HD13 -0.02 -0.02 -0.43 -0.04 0.88 0.37 2jxpA19 VAL 57 H 0.00 0.44 0.30 -0.55 8.24 8.43 2jxpA19 VAL 57 HA 0.03 0.04 0.31 -0.75 4.13 3.75 2jxpA19 VAL 57 HB 0.03 -0.03 0.03 -0.04 2.12 2.12 2jxpA19 VAL 57 HG13 0.03 -0.00 -0.13 -0.04 0.97 0.83 2jxpA19 VAL 57 HG23 0.01 0.01 -0.15 -0.04 0.95 0.78 2jxpA19 HIS 58 H 0.05 0.35 0.14 -0.55 8.41 8.41 2jxpA19 HIS 58 HA 0.00 0.04 0.55 -0.75 4.63 4.47 2jxpA19 HIS 58 HB2 -0.00 0.17 -0.30 -0.04 3.26 3.08 2jxpA19 HIS 58 HB3 -0.01 -0.05 -0.07 -0.04 3.20 3.03 2jxpA19 HIS 58 HD2 0.01 0.05 0.09 -0.04 6.97 7.07 2jxpA19 HIS 58 HE1 0.02 -0.00 -0.05 -0.04 7.75 7.67 2jxpA19 ALA 59 H -0.41 0.16 0.12 -0.55 8.40 7.72 2jxpA19 ALA 59 HA -0.15 0.36 1.13 -0.75 4.34 4.92 2jxpA19 ALA 59 HB3 0.04 -0.02 0.08 -0.04 1.41 1.47 2jxpA19 ILE 60 H -0.09 0.66 0.32 -0.55 8.25 8.60 2jxpA19 ILE 60 HA 0.05 0.13 0.82 -0.75 4.18 4.43 2jxpA19 ILE 60 HB 0.03 -0.05 0.18 -0.04 1.89 2.01 2jxpA19 ILE 60 HG12 0.12 0.02 -0.05 -0.04 1.49 1.54 2jxpA19 ILE 60 HG13 0.31 0.02 -0.17 -0.04 1.21 1.33 2jxpA19 ILE 60 HG23 0.08 0.01 -0.16 -0.04 0.93 0.82 2jxpA19 ILE 60 HD13 0.09 -0.03 -0.12 -0.04 0.88 0.78 2jxpA19 ARG 61 H 0.11 0.23 0.20 -0.55 8.46 8.45 2jxpA19 ARG 61 HA 0.24 0.29 1.13 -0.75 4.34 5.26 2jxpA19 ARG 61 HB2 0.04 0.03 0.02 -0.04 1.90 1.95 2jxpA19 ARG 61 HB3 0.06 -0.06 -0.05 -0.04 1.80 1.72 2jxpA19 ARG 61 HG2 0.07 0.02 -0.02 -0.04 1.67 1.70 2jxpA19 ARG 61 HG3 0.07 -0.01 -0.01 -0.04 1.67 1.68 2jxpA19 ARG 61 HD2 0.06 -0.02 0.05 -0.04 3.22 3.26 2jxpA19 ARG 61 HD3 0.08 -0.05 0.22 -0.04 3.22 3.43 2jxpA19 GLU 62 H 0.09 0.73 0.34 -0.55 8.60 9.22 2jxpA19 GLU 62 HA 0.04 0.13 0.83 -0.75 4.29 4.53 2jxpA19 GLU 62 HB2 0.02 -0.00 0.02 -0.04 2.09 2.09 2jxpA19 GLU 62 HB3 0.01 0.01 0.03 -0.04 1.99 1.99 2jxpA19 GLU 62 HG2 0.04 0.09 -0.10 -0.04 2.34 2.34 2jxpA19 GLU 62 HG3 0.06 -0.09 -0.55 -0.04 2.34 1.72 2jxpA19 LYS 63 H 0.01 0.19 0.16 -0.55 8.42 8.23 2jxpA19 LYS 63 HA -0.05 0.21 1.06 -0.75 4.32 4.79 2jxpA19 LYS 63 HB2 0.27 0.03 -0.04 -0.04 1.87 2.09 2jxpA19 LYS 63 HB3 0.16 0.01 -0.03 -0.04 1.79 1.89 2jxpA19 LYS 63 HG2 0.07 0.00 0.18 -0.04 1.46 1.68 2jxpA19 LYS 63 HG3 0.25 0.01 0.01 -0.04 1.46 1.69 2jxpA19 LYS 63 HD2 0.06 -0.11 -0.01 -0.04 1.69 1.59 2jxpA19 LYS 63 HD3 0.06 0.03 0.02 -0.04 1.68 1.75 2jxpA19 LYS 63 HE2 0.08 0.01 -0.04 -0.04 2.99 3.00 2jxpA19 LYS 63 HE3 0.10 0.01 -0.13 -0.04 2.99 2.93 2jxpA19 ARG 64 H -0.33 0.62 0.23 -0.55 8.46 8.43 2jxpA19 ARG 64 HA -0.32 0.18 0.86 -0.75 4.34 4.31 2jxpA19 ARG 64 HB2 -0.16 0.07 0.08 -0.04 1.90 1.85 2jxpA19 ARG 64 HB3 -0.15 -0.00 0.14 -0.04 1.80 1.74 2jxpA19 ARG 64 HG2 -0.09 0.02 -0.07 -0.04 1.67 1.49 2jxpA19 ARG 64 HG3 -0.10 -0.10 -0.45 -0.04 1.67 0.98 2jxpA19 ARG 64 HD2 -0.04 -0.01 -0.08 -0.04 3.22 3.06 2jxpA19 ARG 64 HD3 -0.05 0.02 -0.07 -0.04 3.22 3.08 2jxpA19 ILE 65 H -0.21 0.20 0.19 -0.55 8.25 7.88 2jxpA19 ILE 65 HA -0.19 0.17 1.07 -0.75 4.18 4.48 2jxpA19 ILE 65 HB -0.08 0.01 0.11 -0.04 1.89 1.89 2jxpA19 ILE 65 HG12 -0.09 -0.00 -0.14 -0.04 1.49 1.22 2jxpA19 ILE 65 HG13 0.02 0.03 -0.05 -0.04 1.21 1.16 2jxpA19 ILE 65 HG23 -0.01 -0.00 -0.29 -0.04 0.93 0.59 2jxpA19 ILE 65 HD13 0.19 0.03 0.02 -0.04 0.88 1.07 2jxpA19 LEU 66 H -0.00 0.68 0.38 -0.55 8.37 8.88 2jxpA19 LEU 66 HA -0.02 0.20 0.86 -0.75 4.35 4.63 2jxpA19 LEU 66 HB2 -0.00 -0.05 -0.15 -0.04 1.64 1.40 2jxpA19 LEU 66 HB3 0.03 -0.03 0.00 -0.04 1.64 1.60 2jxpA19 LEU 66 HG 0.01 0.01 -0.13 -0.04 1.64 1.49 2jxpA19 LEU 66 HD13 -0.00 0.01 0.01 -0.04 0.93 0.91 2jxpA19 LEU 66 HD23 0.02 -0.01 -0.12 -0.04 0.89 0.75 2jxpA19 SER 67 H 0.04 0.18 0.30 -0.55 8.46 8.43 2jxpA19 SER 67 HA 0.02 0.19 0.72 -0.75 4.49 4.66 2jxpA19 SER 67 HB2 0.03 0.12 -0.14 -0.04 3.95 3.92 2jxpA19 SER 67 HB3 0.04 -0.15 0.05 -0.04 3.93 3.83 2jxpA19 LEU 68 H 0.02 0.25 0.15 -0.55 8.37 8.24 2jxpA19 LEU 68 HA 0.04 0.26 0.90 -0.75 4.35 4.79 2jxpA19 LEU 68 HB2 0.01 -0.01 -0.06 -0.04 1.64 1.54 2jxpA19 LEU 68 HB3 0.02 0.01 -0.15 -0.04 1.64 1.47 2jxpA19 LEU 68 HG 0.01 -0.10 -0.39 -0.04 1.64 1.12 2jxpA19 LEU 68 HD13 0.00 0.01 -0.13 -0.04 0.93 0.78 2jxpA19 LEU 68 HD23 0.02 0.02 -0.19 -0.04 0.89 0.69 2jxpA19 SER 69 H 0.03 0.71 0.22 -0.55 8.46 8.88 2jxpA19 SER 69 HA 0.02 0.15 0.84 -0.75 4.49 4.74 2jxpA19 SER 69 HB2 0.03 -0.01 0.04 -0.04 3.95 3.96 2jxpA19 SER 69 HB3 0.03 0.03 -0.12 -0.04 3.93 3.84 2jxpA19 GLU 70 H 0.02 0.17 0.10 -0.55 8.60 8.34 2jxpA19 GLU 70 HA 0.01 0.05 0.40 -0.75 4.29 3.99 2jxpA19 GLU 70 HB2 0.02 0.02 0.03 -0.04 2.09 2.11 2jxpA19 GLU 70 HB3 0.02 0.07 -0.06 -0.04 1.99 1.99 2jxpA19 GLU 70 HG2 0.02 0.02 0.02 -0.04 2.34 2.36 2jxpA19 GLU 70 HG3 0.02 -0.00 0.02 -0.04 2.34 2.33 2jxpA19 SER 71 H 0.01 0.11 -0.04 -0.55 8.46 8.00 2jxpA19 SER 71 HA 0.01 0.03 0.34 -0.75 4.49 4.12 2jxpA19 SER 71 HB2 0.01 0.23 0.02 -0.04 3.95 4.17 2jxpA19 SER 71 HB3 0.01 0.02 -0.01 -0.04 3.93 3.91 2jxpA19 GLY 72 H 0.01 0.69 0.00 -0.55 8.43 8.59 2jxpA19 GLY 72 HA2 0.01 0.01 0.22 -0.51 4.01 3.73 2jxpA19 GLY 72 HA3 0.00 0.05 0.39 -0.51 4.01 3.94 2jxpA19 ARG 73 H 0.02 0.53 0.15 -0.55 8.46 8.62 2jxpA19 ARG 73 HA 0.01 0.11 0.90 -0.75 4.34 4.61 2jxpA19 ARG 73 HB2 0.04 0.27 0.25 -0.04 1.90 2.41 2jxpA19 ARG 73 HB3 0.07 -0.04 0.00 -0.04 1.80 1.80 2jxpA19 ARG 73 HG2 0.07 -0.04 0.04 -0.04 1.67 1.70 2jxpA19 ARG 73 HG3 0.11 -0.02 0.09 -0.04 1.67 1.81 2jxpA19 ARG 73 HD2 0.03 0.04 -0.08 -0.04 3.22 3.16 2jxpA19 ARG 73 HD3 0.03 0.05 0.04 -0.04 3.22 3.30 2jxpA19 VAL 74 H -0.08 0.14 0.17 -0.55 8.24 7.91 2jxpA19 VAL 74 HA 0.00 0.05 0.47 -0.75 4.13 3.90 2jxpA19 VAL 74 HB -0.87 -0.02 0.10 -0.04 2.12 1.29 2jxpA19 VAL 74 HG13 -0.09 0.01 -0.20 -0.04 0.97 0.65 2jxpA19 VAL 74 HG23 -0.20 0.02 0.02 -0.04 0.95 0.74 2jxpA19 ARG 75 H 0.09 0.37 0.32 -0.55 8.46 8.68 2jxpA19 ARG 75 HA 0.17 0.26 0.96 -0.75 4.34 4.99 2jxpA19 ARG 75 HB2 0.07 0.02 0.08 -0.04 1.90 2.03 2jxpA19 ARG 75 HB3 0.08 -0.01 -0.01 -0.04 1.80 1.82 2jxpA19 ARG 75 HG2 0.08 0.05 -0.10 -0.04 1.67 1.66 2jxpA19 ARG 75 HG3 0.07 -0.01 -0.29 -0.04 1.67 1.40 2jxpA19 ARG 75 HD2 0.04 -0.02 -0.17 -0.04 3.22 3.02 2jxpA19 ARG 75 HD3 0.04 -0.02 -0.26 -0.04 3.22 2.94 2jxpA19 GLU 76 H 0.10 0.21 0.31 -0.55 8.60 8.66 2jxpA19 GLU 76 HA 0.14 0.26 1.00 -0.75 4.29 4.94 2jxpA19 GLU 76 HB2 0.06 -0.11 0.08 -0.04 2.09 2.08 2jxpA19 GLU 76 HB3 0.08 0.06 -0.07 -0.04 1.99 2.01 2jxpA19 GLU 76 HG2 0.07 0.08 -0.19 -0.04 2.34 2.26 2jxpA19 GLU 76 HG3 0.07 -0.08 -0.15 -0.04 2.34 2.13 2jxpA19 PHE 77 H 0.23 0.70 0.29 -0.55 8.34 9.01 2jxpA19 PHE 77 HA 0.01 0.19 1.02 -0.75 4.62 5.08 2jxpA19 PHE 77 HB2 0.04 0.09 0.13 -0.04 3.15 3.36 2jxpA19 PHE 77 HB3 0.03 -0.08 0.11 -0.04 3.06 3.08 2jxpA19 PHE 77 HD2 -0.01 -0.07 -0.11 -0.04 7.28 7.04 2jxpA19 PHE 77 HE2 -0.05 -0.03 -0.11 -0.04 7.38 7.15 2jxpA19 PHE 77 HZ -0.04 0.01 -0.11 -0.04 7.32 7.13 2jxpA19 GLU 78 H -0.22 0.44 -0.02 -0.55 8.60 8.26 2jxpA19 GLU 78 HA 0.01 0.13 0.61 -0.75 4.29 4.28 2jxpA19 GLU 78 HB2 -0.04 0.01 -0.16 -0.04 2.09 1.85 2jxpA19 GLU 78 HB3 -0.11 -0.07 -0.09 -0.04 1.99 1.68 2jxpA19 GLU 78 HG2 -0.03 -0.03 -0.31 -0.04 2.34 1.93 2jxpA19 GLU 78 HG3 -0.01 0.02 -0.18 -0.04 2.34 2.13 2jxpA19 LEU 79 H 0.05 0.78 0.38 -0.55 8.37 9.03 2jxpA19 LEU 79 HA 0.04 0.19 0.95 -0.75 4.35 4.77 2jxpA19 LEU 79 HB2 0.07 -0.04 0.27 -0.04 1.64 1.90 2jxpA19 LEU 79 HB3 0.09 -0.00 0.03 -0.04 1.64 1.72 2jxpA19 LEU 79 HG 0.14 0.09 0.01 -0.04 1.64 1.85 2jxpA19 LEU 79 HD13 0.12 -0.02 -0.10 -0.04 0.93 0.89 2jxpA19 LEU 79 HD23 0.21 -0.02 -0.10 -0.04 0.89 0.95 2jxpA19 VAL 80 H 0.03 0.57 0.33 -0.55 8.24 8.62 2jxpA19 VAL 80 HA 0.05 0.31 1.06 -0.75 4.13 4.80 2jxpA19 VAL 80 HB 0.01 -0.05 -0.01 -0.04 2.12 2.03 2jxpA19 VAL 80 HG13 0.01 0.00 0.05 -0.04 0.97 0.99 2jxpA19 VAL 80 HG23 0.02 0.02 -0.09 -0.04 0.95 0.87 2jxpA19 TYR 81 H 0.12 0.59 0.33 -0.55 8.29 8.78 2jxpA19 TYR 81 HA -0.00 0.33 1.17 -0.75 4.56 5.30 2jxpA19 TYR 81 HB2 -0.01 -0.02 -0.14 -0.04 3.06 2.86 2jxpA19 TYR 81 HB3 -0.02 -0.04 0.04 -0.04 2.98 2.92 2jxpA19 TYR 81 HD2 -0.04 0.13 -0.14 -0.04 7.15 7.06 2jxpA19 TYR 81 HE2 -0.06 -0.03 -0.21 -0.04 6.85 6.50 2jxpA19 ARG 82 H -0.17 0.63 0.32 -0.55 8.46 8.69 2jxpA19 ARG 82 HA -0.20 0.46 1.12 -0.75 4.34 4.96 2jxpA19 ARG 82 HB2 -0.06 -0.10 0.21 -0.04 1.90 1.91 2jxpA19 ARG 82 HB3 -0.07 -0.02 -0.01 -0.04 1.80 1.65 2jxpA19 ARG 82 HG2 -0.04 0.03 -0.10 -0.04 1.67 1.52 2jxpA19 ARG 82 HG3 -0.01 -0.00 -0.35 -0.04 1.67 1.26 2jxpA19 ARG 82 HD2 0.01 -0.03 -0.06 -0.04 3.22 3.11 2jxpA19 ARG 82 HD3 -0.01 -0.01 -0.07 -0.04 3.22 3.10 2jxpA19 VAL 83 H -0.26 0.63 0.28 -0.55 8.24 8.34 2jxpA19 VAL 83 HA -0.24 0.15 1.05 -0.75 4.13 4.33 2jxpA19 VAL 83 HB -0.16 0.00 0.22 -0.04 2.12 2.14 2jxpA19 VAL 83 HG13 -0.08 -0.00 -0.18 -0.04 0.97 0.66 2jxpA19 VAL 83 HG23 -0.45 0.01 -0.14 -0.04 0.95 0.33 2jxpA19 ALA 84 H -0.07 0.58 0.21 -0.55 8.40 8.58 2jxpA19 ALA 84 HA -0.03 0.12 0.83 -0.75 4.34 4.50 2jxpA19 ALA 84 HB3 0.01 -0.00 0.12 -0.04 1.41 1.49 2jxpA19 ALA 85 H -0.01 0.35 0.11 -0.55 8.40 8.31 2jxpA19 ALA 85 HA -0.00 0.05 1.01 -0.75 4.34 4.64 2jxpA19 ALA 85 HB3 -0.01 0.01 -0.11 -0.04 1.41 1.26 2jxpA19 ARG 86 H -0.00 0.68 0.39 -0.55 8.46 8.97 2jxpA19 ARG 86 HA -0.00 0.17 0.87 -0.75 4.34 4.63 2jxpA19 ARG 86 HB2 -0.01 -0.03 0.06 -0.04 1.90 1.88 2jxpA19 ARG 86 HB3 -0.02 -0.02 0.03 -0.04 1.80 1.76 2jxpA19 ARG 86 HG2 -0.00 0.12 -0.03 -0.04 1.67 1.72 2jxpA19 ARG 86 HG3 -0.00 -0.08 -0.38 -0.04 1.67 1.17 2jxpA19 ARG 86 HD2 -0.00 -0.02 -0.08 -0.04 3.22 3.07 2jxpA19 ARG 86 HD3 -0.01 -0.00 -0.05 -0.04 3.22 3.12 2jxpA19 LEU 87 H -0.05 0.24 0.24 -0.55 8.37 8.26 2jxpA19 LEU 87 HA -0.04 0.19 1.12 -0.75 4.35 4.87 2jxpA19 LEU 87 HB2 -0.04 -0.04 0.01 -0.04 1.64 1.53 2jxpA19 LEU 87 HB3 -0.20 0.09 0.35 -0.04 1.64 1.84 2jxpA19 LEU 87 HG -0.00 0.00 0.04 -0.04 1.64 1.64 2jxpA19 LEU 87 HD13 0.00 0.02 -0.01 -0.04 0.93 0.90 2jxpA19 LEU 87 HD23 -0.08 0.02 -0.14 -0.04 0.89 0.64 2jxpA19 LEU 88 H -0.05 0.65 0.35 -0.55 8.37 8.77 2jxpA19 LEU 88 HA -0.05 -0.06 0.99 -0.75 4.35 4.47 2jxpA19 LEU 88 HB2 -0.02 0.07 -0.01 -0.04 1.64 1.64 2jxpA19 LEU 88 HB3 -0.02 -0.10 -0.20 -0.04 1.64 1.29 2jxpA19 LEU 88 HG -0.02 -0.03 -0.38 -0.04 1.64 1.17 2jxpA19 LEU 88 HD13 -0.02 -0.04 -0.28 -0.04 0.93 0.55 2jxpA19 LEU 88 HD23 0.00 0.04 -0.28 -0.04 0.89 0.61 2jxpA19 ASP 89 H -0.03 0.56 0.26 -0.55 8.40 8.65 2jxpA19 ASP 89 HA -0.11 0.22 0.85 -0.75 4.63 4.85 2jxpA19 ASP 89 HB2 -0.01 0.10 0.19 -0.04 2.71 2.95 2jxpA19 ASP 89 HB3 -0.01 0.13 0.14 -0.04 2.70 2.92 2jxpA19 ALA 90 H -0.07 0.33 -0.05 -0.55 8.40 8.06 2jxpA19 ALA 90 HA -0.14 0.06 0.04 -0.75 4.34 3.54 2jxpA19 ALA 90 HB3 -0.23 0.03 -0.19 -0.04 1.41 0.99 2jxpA19 HIS 91 H 0.01 -0.05 -0.73 -0.55 8.41 7.09 2jxpA19 HIS 91 HA -0.04 0.26 0.76 -0.75 4.63 4.86 2jxpA19 HIS 91 HB2 -0.02 -0.05 -0.02 -0.04 3.26 3.13 2jxpA19 HIS 91 HB3 -0.02 0.04 0.10 -0.04 3.20 3.27 2jxpA19 HIS 91 HD2 -0.02 -0.06 -0.10 -0.04 6.97 6.74 2jxpA19 HIS 91 HE1 -0.02 0.02 -0.03 -0.04 7.75 7.67 2jxpA19 ASN 92 H -0.01 0.41 -0.27 -0.55 8.53 8.12 2jxpA19 ASN 92 HA 0.01 0.02 0.18 -0.75 4.76 4.22 2jxpA19 ASN 92 HB2 0.02 0.22 -0.22 -0.04 2.88 2.86 2jxpA19 ASN 92 HB3 0.01 -0.03 0.12 -0.04 2.79 2.85 2jxpA19 ASN 92 HD21 -0.01 0.01 -0.46 -0.04 7.03 6.53 2jxpA19 ASN 92 HD22 -0.05 -0.02 -0.17 -0.04 7.74 7.47 2jxpA19 ALA 93 H 0.03 -0.05 -0.36 -0.55 8.40 7.47 2jxpA19 ALA 93 HA 0.01 0.22 0.91 -0.75 4.34 4.73 2jxpA19 ALA 93 HB3 0.01 0.03 -0.04 -0.04 1.41 1.38 2jxpA19 GLU 94 H -0.01 0.19 0.06 -0.55 8.60 8.30 2jxpA19 GLU 94 HA -0.04 -0.00 0.36 -0.75 4.29 3.86 2jxpA19 GLU 94 HB2 -0.04 0.04 -0.09 -0.04 2.09 1.96 2jxpA19 GLU 94 HB3 -0.02 -0.01 0.04 -0.04 1.99 1.96 2jxpA19 GLU 94 HG2 -0.01 -0.04 0.12 -0.04 2.34 2.37 2jxpA19 GLU 94 HG3 -0.01 0.05 0.08 -0.04 2.34 2.42 2jxpA19 LEU 95 H -0.06 0.27 0.59 -0.55 8.37 8.61 2jxpA19 LEU 95 HA -0.04 0.10 0.59 -0.75 4.35 4.24 2jxpA19 LEU 95 HB2 -0.05 -0.10 -0.01 -0.04 1.64 1.44 2jxpA19 LEU 95 HB3 -0.09 0.02 -0.02 -0.04 1.64 1.51 2jxpA19 LEU 95 HG -0.02 -0.02 -0.03 -0.04 1.64 1.53 2jxpA19 LEU 95 HD13 -0.03 0.01 -0.15 -0.04 0.93 0.72 2jxpA19 LEU 95 HD23 -0.00 -0.00 0.04 -0.04 0.89 0.88 2jxpA19 ALA 96 H -0.17 0.48 0.21 -0.55 8.40 8.37 2jxpA19 ALA 96 HA -0.27 0.19 0.82 -0.75 4.34 4.32 2jxpA19 ALA 96 HB3 -1.04 0.02 -0.05 -0.04 1.41 0.29 2jxpA19 SER 97 H -0.13 0.21 0.04 -0.55 8.46 8.04 2jxpA19 SER 97 HA -0.05 0.00 0.51 -0.75 4.49 4.20 2jxpA19 SER 97 HB2 0.02 0.01 0.19 -0.04 3.95 4.13 2jxpA19 SER 97 HB3 -0.00 0.05 0.09 -0.04 3.93 4.03 2jxpA19 LEU 98 H -0.04 0.15 0.45 -0.55 8.37 8.39 2jxpA19 LEU 98 HA 0.32 0.08 0.49 -0.75 4.35 4.49 2jxpA19 LEU 98 HB2 0.06 0.01 0.04 -0.04 1.64 1.71 2jxpA19 LEU 98 HB3 0.04 -0.01 0.04 -0.04 1.64 1.66 2jxpA19 LEU 98 HG 0.07 0.18 -0.05 -0.04 1.64 1.80 2jxpA19 LEU 98 HD13 0.27 -0.00 0.00 -0.04 0.93 1.16 2jxpA19 LEU 98 HD23 0.06 -0.04 -0.26 -0.04 0.89 0.62 2jxpA19 GLN 99 H 0.09 0.11 0.16 -0.55 8.47 8.28 2jxpA19 GLN 99 HA 0.02 0.20 0.95 -0.75 4.36 4.78 2jxpA19 GLN 99 HB2 0.01 -0.08 0.16 -0.04 2.15 2.20 2jxpA19 GLN 99 HB3 0.03 0.08 -0.08 -0.04 2.02 2.02 2jxpA19 GLN 99 HG2 0.03 -0.06 0.03 -0.04 2.40 2.37 2jxpA19 GLN 99 HG3 -0.00 0.08 -0.20 -0.04 2.39 2.23 2jxpA19 GLN 99 HE21 -0.02 0.14 0.03 -0.04 6.97 7.08 2jxpA19 GLN 99 HE22 -0.02 -0.03 0.02 -0.04 7.69 7.62 2jxpA19 GLU 100 H -0.01 0.11 0.18 -0.55 8.60 8.34 2jxpA19 GLU 100 HA -0.03 0.18 0.69 -0.75 4.29 4.37 2jxpA19 GLU 100 HB2 -0.04 -0.01 -0.09 -0.04 2.09 1.91 2jxpA19 GLU 100 HB3 -0.02 -0.01 0.08 -0.04 1.99 2.00 2jxpA19 GLU 100 HG2 -0.01 -0.02 0.15 -0.04 2.34 2.41 2jxpA19 GLU 100 HG3 -0.02 -0.01 -0.09 -0.04 2.34 2.17 2jxpA19 ILE 101 H -0.08 0.59 0.28 -0.55 8.25 8.49 2jxpA19 ILE 101 HA -0.05 0.17 0.87 -0.75 4.18 4.43 2jxpA19 ILE 101 HB -0.13 -0.16 0.27 -0.04 1.89 1.83 2jxpA19 ILE 101 HG12 -0.04 0.05 -0.09 -0.04 1.49 1.37 2jxpA19 ILE 101 HG13 -0.05 0.12 0.02 -0.04 1.21 1.26 2jxpA19 ILE 101 HG23 -0.06 0.01 -0.14 -0.04 0.93 0.70 2jxpA19 ILE 101 HD13 -0.04 -0.02 -0.08 -0.04 0.88 0.70 2jxpA19 ARG 102 H -0.04 0.24 0.12 -0.55 8.46 8.23 2jxpA19 ARG 102 HA -0.05 0.16 0.88 -0.75 4.34 4.58 2jxpA19 ARG 102 HB2 -0.03 -0.02 0.01 -0.04 1.90 1.82 2jxpA19 ARG 102 HB3 -0.02 0.01 0.15 -0.04 1.80 1.89 2jxpA19 ARG 102 HG2 -0.01 0.01 -0.26 -0.04 1.67 1.37 2jxpA19 ARG 102 HG3 -0.01 0.01 -0.03 -0.04 1.67 1.60 2jxpA19 ARG 102 HD2 -0.01 -0.01 -0.07 -0.04 3.22 3.10 2jxpA19 ARG 102 HD3 -0.01 -0.01 -0.04 -0.04 3.22 3.12 2jxpA19 LEU 103 H -0.01 0.67 0.42 -0.55 8.37 8.90 2jxpA19 LEU 103 HA 0.02 0.16 0.94 -0.75 4.35 4.71 2jxpA19 LEU 103 HB2 0.11 -0.00 0.15 -0.04 1.64 1.85 2jxpA19 LEU 103 HB3 0.07 -0.01 0.01 -0.04 1.64 1.67 2jxpA19 LEU 103 HG -0.02 -0.02 -0.44 -0.04 1.64 1.12 2jxpA19 LEU 103 HD13 0.13 -0.02 -0.07 -0.04 0.93 0.92 2jxpA19 LEU 103 HD23 0.01 0.04 -0.05 -0.04 0.89 0.85 2jxpA19 THR 104 H 0.03 0.23 0.16 -0.55 8.28 8.14 2jxpA19 THR 104 HA 0.04 0.28 0.82 -0.75 4.39 4.77 2jxpA19 THR 104 HB 0.02 -0.02 -0.10 -0.04 4.32 4.18 2jxpA19 THR 104 HG23 0.01 -0.00 -0.20 -0.04 1.22 0.98 2jxpA19 ARG 105 H 0.04 0.71 0.28 -0.55 8.46 8.94 2jxpA19 ARG 105 HA 0.03 0.16 0.96 -0.75 4.34 4.74 2jxpA19 ARG 105 HB2 0.04 -0.01 -0.05 -0.04 1.90 1.84 2jxpA19 ARG 105 HB3 0.05 -0.03 0.04 -0.04 1.80 1.83 2jxpA19 ARG 105 HG2 0.03 0.04 0.01 -0.04 1.67 1.71 2jxpA19 ARG 105 HG3 0.04 0.01 -0.03 -0.04 1.67 1.66 2jxpA19 ARG 105 HD2 0.03 0.02 0.14 -0.04 3.22 3.36 2jxpA19 ARG 105 HD3 0.03 -0.01 -0.04 -0.04 3.22 3.16 2jxpA19 ILE 106 H 0.04 0.18 0.14 -0.55 8.25 8.06 2jxpA19 ILE 106 HA 0.07 0.24 0.79 -0.75 4.18 4.53 2jxpA19 ILE 106 HB 0.04 0.01 0.13 -0.04 1.89 2.03 2jxpA19 ILE 106 HG12 0.03 -0.00 -0.11 -0.04 1.49 1.37 2jxpA19 ILE 106 HG13 0.03 0.02 -0.07 -0.04 1.21 1.15 2jxpA19 ILE 106 HG23 0.06 -0.01 -0.23 -0.04 0.93 0.70 2jxpA19 ILE 106 HD13 0.03 0.01 -0.25 -0.04 0.88 0.63 2jxpA19 LEU 107 H 0.13 0.73 0.36 -0.55 8.37 9.05 2jxpA19 LEU 107 HA 0.08 0.20 0.82 -0.75 4.35 4.69 2jxpA19 LEU 107 HB2 0.13 0.02 0.02 -0.04 1.64 1.77 2jxpA19 LEU 107 HB3 0.22 -0.06 0.20 -0.04 1.64 1.95 2jxpA19 LEU 107 HG 0.06 -0.01 -0.05 -0.04 1.64 1.59 2jxpA19 LEU 107 HD13 0.03 0.00 -0.38 -0.04 0.93 0.54 2jxpA19 LEU 107 HD23 0.05 0.02 -0.10 -0.04 0.89 0.82 2jxpA19 PRO 108 HA 0.10 0.10 0.61 -0.51 4.44 4.74 2jxpA19 PRO 108 HB2 0.03 0.02 -0.04 -0.04 2.28 2.24 2jxpA19 PRO 108 HB3 0.04 0.02 0.04 -0.04 2.02 2.07 2jxpA19 PRO 108 HG2 0.02 -0.02 0.13 -0.04 2.03 2.12 2jxpA19 PRO 108 HG3 0.03 0.05 0.07 -0.04 2.03 2.14 2jxpA19 PRO 108 HD2 0.05 0.04 0.22 -0.04 3.68 3.95 2jxpA19 PRO 108 HD3 0.05 0.34 0.20 -0.04 3.65 4.21 2jxpA19 PHE 109 H 0.20 0.70 0.35 -0.55 8.34 9.03 2jxpA19 PHE 109 HA -0.04 0.05 0.74 -0.75 4.62 4.62 2jxpA19 PHE 109 HB2 -0.08 -0.03 -0.07 -0.04 3.15 2.92 2jxpA19 PHE 109 HB3 -0.00 0.11 -0.07 -0.04 3.06 3.05 2jxpA19 PHE 109 HD2 -0.07 0.21 -0.05 -0.04 7.28 7.33 2jxpA19 PHE 109 HE2 -0.05 -0.01 -0.04 -0.04 7.38 7.24 2jxpA19 PHE 109 HZ -0.03 -0.01 -0.04 -0.04 7.32 7.20 2jxpA19 LEU 110 H -0.44 0.25 0.10 -0.55 8.37 7.74 2jxpA19 LEU 110 HA -0.32 0.16 0.65 -0.75 4.35 4.09 2jxpA19 LEU 110 HB2 -0.10 0.14 -0.27 -0.04 1.64 1.37 2jxpA19 LEU 110 HB3 -0.14 -0.05 -0.03 -0.04 1.64 1.38 2jxpA19 LEU 110 HG -0.11 -0.22 -0.09 -0.04 1.64 1.18 2jxpA19 LEU 110 HD13 -0.06 0.01 0.10 -0.04 0.93 0.94 2jxpA19 LEU 110 HD23 -0.05 0.02 -0.05 -0.04 0.89 0.77 2jxpA19 ASP 111 H -0.25 0.21 0.12 -0.55 8.40 7.93 2jxpA19 ASP 111 HA -0.29 0.12 0.26 -0.75 4.63 3.97 2jxpA19 ASP 111 HB2 -0.10 0.07 0.13 -0.04 2.71 2.76 2jxpA19 ASP 111 HB3 -0.09 -0.05 0.18 -0.04 2.70 2.70 2jxpA19 ALA 112 H -0.10 0.12 0.01 -0.55 8.40 7.89 2jxpA19 ALA 112 HA -0.06 0.12 0.40 -0.75 4.34 4.05 2jxpA19 ALA 112 HB3 -0.05 0.03 0.09 -0.04 1.41 1.44 2jxpA19 GLN 113 H -0.12 0.16 -0.77 -0.55 8.47 7.19 2jxpA19 GLN 113 HA -0.06 0.16 0.76 -0.75 4.36 4.47 2jxpA19 GLN 113 HB2 -0.10 0.10 0.05 -0.04 2.15 2.17 2jxpA19 GLN 113 HB3 -0.06 -0.06 0.17 -0.04 2.02 2.03 2jxpA19 GLN 113 HG2 -0.07 -0.09 -0.15 -0.04 2.40 2.05 2jxpA19 GLN 113 HG3 -0.05 0.06 -0.04 -0.04 2.39 2.33 2jxpA19 GLN 113 HE21 -0.04 -0.03 -0.11 -0.04 6.97 6.76 2jxpA19 GLN 113 HE22 -0.03 0.05 -0.06 -0.04 7.69 7.60 2jxpA19 GLU 114 H -0.08 0.32 -0.44 -0.55 8.60 7.87 2jxpA19 GLU 114 HA -0.08 0.09 0.40 -0.75 4.29 3.95 2jxpA19 GLU 114 HB2 -0.04 -0.00 0.05 -0.04 2.09 2.06 2jxpA19 GLU 114 HB3 -0.06 0.16 0.16 -0.04 1.99 2.20 2jxpA19 GLU 114 HG2 -0.05 0.07 0.07 -0.04 2.34 2.40 2jxpA19 GLU 114 HG3 -0.03 -0.07 0.00 -0.04 2.34 2.20 2jxpA19 LEU 115 H -0.04 0.17 -0.14 -0.55 8.37 7.81 2jxpA19 LEU 115 HA -0.02 0.12 0.57 -0.75 4.35 4.27 2jxpA19 LEU 115 HB2 -0.02 -0.01 0.10 -0.04 1.64 1.66 2jxpA19 LEU 115 HB3 -0.02 0.05 -0.02 -0.04 1.64 1.61 2jxpA19 LEU 115 HG -0.02 0.05 0.03 -0.04 1.64 1.66 2jxpA19 LEU 115 HD13 -0.01 0.01 0.02 -0.04 0.93 0.91 2jxpA19 LEU 115 HD23 -0.02 -0.00 0.00 -0.04 0.89 0.83 2jxpA19 ALA 116 H -0.03 0.07 -0.22 -0.55 8.40 7.67 2jxpA19 ALA 116 HA -0.02 0.06 0.50 -0.75 4.34 4.13 2jxpA19 ALA 116 HB3 -0.03 0.05 0.12 -0.04 1.41 1.51 2jxpA19 LYS 117 H -0.04 0.53 -0.16 -0.55 8.42 8.19 2jxpA19 LYS 117 HA -0.02 0.04 0.54 -0.75 4.32 4.13 2jxpA19 LYS 117 HB2 -0.04 0.13 0.20 -0.04 1.87 2.11 2jxpA19 LYS 117 HB3 -0.02 -0.03 0.02 -0.04 1.79 1.72 2jxpA19 LYS 117 HG2 -0.05 0.08 0.09 -0.04 1.46 1.53 2jxpA19 LYS 117 HG3 -0.11 0.18 -0.03 -0.04 1.46 1.47 2jxpA19 LYS 117 HD2 -0.31 -0.33 0.10 -0.04 1.69 1.10 2jxpA19 LYS 117 HD3 -0.13 0.02 -0.01 -0.04 1.68 1.52 2jxpA19 LYS 117 HE2 0.04 0.05 -0.03 -0.04 2.99 3.01 2jxpA19 LYS 117 HE3 0.39 -0.04 -0.03 -0.04 2.99 3.27 2jxpA19 ALA 118 H -0.02 0.54 -0.05 -0.55 8.40 8.32 2jxpA19 ALA 118 HA -0.02 0.01 0.36 -0.75 4.34 3.94 2jxpA19 ALA 118 HB3 -0.02 0.04 0.13 -0.04 1.41 1.52 2jxpA19 ALA 119 H -0.01 0.29 -0.51 -0.55 8.40 7.62 2jxpA19 ALA 119 HA 0.00 0.10 0.70 -0.75 4.34 4.39 2jxpA19 ALA 119 HB3 -0.00 0.02 0.11 -0.04 1.41 1.50 2jxpA19 GLU 120 H -0.00 0.71 0.14 -0.55 8.60 8.90 2jxpA19 GLU 120 HA 0.02 -0.03 0.35 -0.75 4.29 3.87 2jxpA19 GLU 120 HB2 0.01 0.10 0.21 -0.04 2.09 2.37 2jxpA19 GLU 120 HB3 0.01 0.01 0.21 -0.04 1.99 2.18 2jxpA19 GLU 120 HG2 0.02 0.04 0.06 -0.04 2.34 2.43 2jxpA19 GLU 120 HG3 0.03 -0.07 -0.06 -0.04 2.34 2.20 2jxpA19 GLU 121 H 0.01 0.69 -0.03 -0.55 8.60 8.73 2jxpA19 GLU 121 HA 0.04 -0.01 0.35 -0.75 4.29 3.92 2jxpA19 GLU 121 HB2 -0.01 0.11 0.02 -0.04 2.09 2.17 2jxpA19 GLU 121 HB3 -0.02 -0.04 -0.01 -0.04 1.99 1.89 2jxpA19 GLU 121 HG2 -0.00 -0.05 0.00 -0.04 2.34 2.24 2jxpA19 GLU 121 HG3 -0.00 0.07 0.08 -0.04 2.34 2.45 2jxpA19 GLU 122 H 0.01 0.30 -0.50 -0.55 8.60 7.87 2jxpA19 GLU 122 HA 0.04 0.05 0.62 -0.75 4.29 4.24 2jxpA19 GLU 122 HB2 -0.00 0.05 0.12 -0.04 2.09 2.22 2jxpA19 GLU 122 HB3 0.02 0.18 0.21 -0.04 1.99 2.36 2jxpA19 GLU 122 HG2 0.04 -0.05 -0.16 -0.04 2.34 2.13 2jxpA19 GLU 122 HG3 0.03 -0.05 0.05 -0.04 2.34 2.34 2jxpA19 MET 123 H 0.03 0.68 0.11 -0.55 8.47 8.74 2jxpA19 MET 123 HA 0.03 0.01 0.35 -0.75 4.52 4.16 2jxpA19 MET 123 HB2 0.02 0.03 0.14 -0.04 2.15 2.30 2jxpA19 MET 123 HB3 0.02 -0.03 0.02 -0.04 2.03 2.00 2jxpA19 MET 123 HG2 0.02 -0.03 0.02 -0.04 2.63 2.59 2jxpA19 MET 123 HG3 0.02 0.27 0.03 -0.04 2.56 2.84 2jxpA19 MET 123 HE3 0.01 -0.00 -0.02 -0.04 2.10 2.05 2jxpA19 LEU 124 H 0.05 0.78 -0.05 -0.55 8.37 8.60 2jxpA19 LEU 124 HA 0.03 0.04 0.50 -0.75 4.35 4.17 2jxpA19 LEU 124 HB2 0.07 0.09 0.00 -0.04 1.64 1.77 2jxpA19 LEU 124 HB3 0.05 -0.06 -0.05 -0.04 1.64 1.55 2jxpA19 LEU 124 HG 0.04 0.10 0.05 -0.04 1.64 1.79 2jxpA19 LEU 124 HD13 0.05 -0.02 -0.15 -0.04 0.93 0.78 2jxpA19 LEU 124 HD23 0.03 -0.02 -0.02 -0.04 0.89 0.84 2jxpA19 TYR 125 H 0.14 0.31 -0.41 -0.55 8.29 7.78 2jxpA19 TYR 125 HA -0.05 0.02 0.45 -0.75 4.56 4.23 2jxpA19 TYR 125 HB2 -0.03 0.14 0.17 -0.04 3.06 3.31 2jxpA19 TYR 125 HB3 -0.03 0.13 0.23 -0.04 2.98 3.26 2jxpA19 TYR 125 HD2 -0.06 0.02 -0.05 -0.04 7.15 7.02 2jxpA19 TYR 125 HE2 -0.10 -0.01 -0.05 -0.04 6.85 6.65 2jxpA19 LYS 126 H 0.10 0.68 0.01 -0.55 8.42 8.66 2jxpA19 LYS 126 HA -0.12 0.02 0.47 -0.75 4.32 3.93 2jxpA19 LYS 126 HB2 0.00 -0.03 0.04 -0.04 1.87 1.84 2jxpA19 LYS 126 HB3 0.06 0.01 0.09 -0.04 1.79 1.91 2jxpA19 LYS 126 HG2 0.04 0.17 0.21 -0.04 1.46 1.84 2jxpA19 LYS 126 HG3 0.01 0.02 -0.05 -0.04 1.46 1.41 2jxpA19 LYS 126 HD2 0.04 -0.00 -0.09 -0.04 1.69 1.60 2jxpA19 LYS 126 HD3 0.03 -0.04 -0.05 -0.04 1.68 1.57 2jxpA19 LYS 126 HE2 0.01 0.00 -0.04 -0.04 2.99 2.93 2jxpA19 LYS 126 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.92 2jxpA19 ASP 127 H -0.01 0.46 -0.30 -0.55 8.40 8.00 2jxpA19 ASP 127 HA -0.01 0.03 0.50 -0.75 4.63 4.40 2jxpA19 ASP 127 HB2 0.01 0.14 0.16 -0.04 2.71 2.97 2jxpA19 ASP 127 HB3 0.00 0.03 0.20 -0.04 2.70 2.89 2jxpA19 MET 128 H -0.06 0.63 -0.17 -0.55 8.47 8.33 2jxpA19 MET 128 HA -0.00 0.00 0.37 -0.75 4.52 4.14 2jxpA19 MET 128 HB2 -0.03 0.15 0.13 -0.04 2.15 2.36 2jxpA19 MET 128 HB3 -0.20 0.08 0.11 -0.04 2.03 1.98 2jxpA19 MET 128 HG2 -0.04 -0.01 -0.11 -0.04 2.63 2.43 2jxpA19 MET 128 HG3 0.11 -0.07 -0.10 -0.04 2.56 2.46 2jxpA19 MET 128 HE3 0.04 0.00 -0.05 -0.04 2.10 2.05 2jxpA19 GLN 129 H -0.24 0.56 -0.20 -0.55 8.47 8.05 2jxpA19 GLN 129 HA -0.07 -0.03 0.45 -0.75 4.36 3.95 2jxpA19 GLN 129 HB2 -0.40 0.00 0.07 -0.04 2.15 1.78 2jxpA19 GLN 129 HB3 -0.20 0.14 0.12 -0.04 2.02 2.04 2jxpA19 GLN 129 HG2 -0.12 -0.00 -0.06 -0.04 2.40 2.18 2jxpA19 GLN 129 HG3 -0.07 0.04 -0.28 -0.04 2.39 2.04 2jxpA19 GLN 129 HE21 0.03 -0.09 -0.02 -0.04 6.97 6.84 2jxpA19 GLN 129 HE22 -0.25 0.07 -0.01 -0.04 7.69 7.46 2jxpA19 LYS 130 H -0.06 0.47 -0.34 -0.55 8.42 7.93 2jxpA19 LYS 130 HA -0.02 -0.02 0.36 -0.75 4.32 3.88 2jxpA19 LYS 130 HB2 -0.02 0.06 0.14 -0.04 1.87 2.01 2jxpA19 LYS 130 HB3 -0.01 0.16 0.26 -0.04 1.79 2.16 2jxpA19 LYS 130 HG2 0.00 -0.00 -0.22 -0.04 1.46 1.20 2jxpA19 LYS 130 HG3 0.01 -0.04 -0.01 -0.04 1.46 1.38 2jxpA19 LYS 130 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.63 2jxpA19 LYS 130 HD3 0.00 -0.01 0.01 -0.04 1.68 1.65 2jxpA19 LYS 130 HE2 0.02 -0.00 -0.04 -0.04 2.99 2.93 2jxpA19 LYS 130 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 2jxpA19 ASP 131 H -0.01 0.63 -0.06 -0.55 8.40 8.42 2jxpA19 ASP 131 HA 0.00 0.03 0.44 -0.75 4.63 4.34 2jxpA19 ASP 131 HB2 0.02 0.07 0.13 -0.04 2.71 2.88 2jxpA19 ASP 131 HB3 0.01 -0.03 -0.01 -0.04 2.70 2.62 2jxpA19 ALA 132 H 0.03 0.56 -0.20 -0.55 8.40 8.25 2jxpA19 ALA 132 HA 0.01 -0.00 0.28 -0.75 4.34 3.87 2jxpA19 ALA 132 HB3 0.13 0.02 0.07 -0.04 1.41 1.59 2jxpA19 VAL 133 H 0.01 0.70 -0.07 -0.55 8.24 8.33 2jxpA19 VAL 133 HA -0.02 -0.03 0.32 -0.75 4.13 3.65 2jxpA19 VAL 133 HB -0.02 -0.02 0.06 -0.04 2.12 2.10 2jxpA19 VAL 133 HG13 -0.04 0.08 0.00 -0.04 0.97 0.97 2jxpA19 VAL 133 HG23 -0.05 -0.01 -0.17 -0.04 0.95 0.67 2jxpA19 GLN 134 H -0.03 0.45 -0.31 -0.55 8.47 8.04 2jxpA19 GLN 134 HA -0.07 0.01 0.44 -0.75 4.36 3.98 2jxpA19 GLN 134 HB2 -0.01 0.12 0.13 -0.04 2.15 2.35 2jxpA19 GLN 134 HB3 -0.01 -0.06 0.03 -0.04 2.02 1.94 2jxpA19 GLN 134 HG2 -0.03 0.32 0.13 -0.04 2.40 2.78 2jxpA19 GLN 134 HG3 0.01 -0.05 -0.01 -0.04 2.39 2.30 2jxpA19 GLN 134 HE21 -0.05 0.02 -0.02 -0.04 6.97 6.89 2jxpA19 GLN 134 HE22 -0.29 0.00 -0.04 -0.04 7.69 7.33 2jxpA19 GLN 135 H -0.02 0.62 -0.13 -0.55 8.47 8.39 2jxpA19 GLN 135 HA -0.02 0.01 0.46 -0.75 4.36 4.05 2jxpA19 GLN 135 HB2 -0.02 0.12 0.11 -0.04 2.15 2.32 2jxpA19 GLN 135 HB3 -0.03 -0.06 0.03 -0.04 2.02 1.92 2jxpA19 GLN 135 HG2 -0.02 -0.05 0.01 -0.04 2.40 2.29 2jxpA19 GLN 135 HG3 -0.01 0.34 -0.00 -0.04 2.39 2.68 2jxpA19 GLN 135 HE21 -0.02 0.01 -0.01 -0.04 6.97 6.90 2jxpA19 GLN 135 HE22 -0.02 -0.01 -0.01 -0.04 7.69 7.61 2jxpA19 ILE 136 H -0.02 0.45 -0.25 -0.55 8.25 7.88 2jxpA19 ILE 136 HA 0.00 0.03 0.44 -0.75 4.18 3.90 2jxpA19 ILE 136 HB -0.02 0.14 0.15 -0.04 1.89 2.12 2jxpA19 ILE 136 HG12 -0.02 -0.04 -0.04 -0.04 1.49 1.35 2jxpA19 ILE 136 HG13 -0.02 0.34 0.06 -0.04 1.21 1.55 2jxpA19 ILE 136 HG23 0.00 -0.02 -0.17 -0.04 0.93 0.70 2jxpA19 ILE 136 HD13 -0.02 -0.04 -0.09 -0.04 0.88 0.69 2jxpA19 LEU 137 H -0.02 0.44 -0.06 -0.55 8.37 8.18 2jxpA19 LEU 137 HA 0.03 -0.02 0.30 -0.75 4.35 3.91 2jxpA19 LEU 137 HB2 -0.04 -0.02 0.04 -0.04 1.64 1.59 2jxpA19 LEU 137 HB3 -0.05 0.11 0.09 -0.04 1.64 1.75 2jxpA19 LEU 137 HG 0.01 0.02 -0.34 -0.04 1.64 1.29 2jxpA19 LEU 137 HD13 0.03 -0.02 -0.10 -0.04 0.93 0.80 2jxpA19 LEU 137 HD23 -0.05 0.02 -0.13 -0.04 0.89 0.68 2jxpA19 ARG 138 H -0.01 0.57 -0.31 -0.55 8.46 8.15 2jxpA19 ARG 138 HA -0.01 0.01 0.35 -0.75 4.34 3.94 2jxpA19 ARG 138 HB2 -0.01 0.04 0.08 -0.04 1.90 1.97 2jxpA19 ARG 138 HB3 -0.02 0.06 0.22 -0.04 1.80 2.02 2jxpA19 ARG 138 HG2 -0.05 0.00 -0.27 -0.04 1.67 1.31 2jxpA19 ARG 138 HG3 -0.03 -0.03 -0.05 -0.04 1.67 1.53 2jxpA19 ARG 138 HD2 -0.02 -0.01 -0.04 -0.04 3.22 3.11 2jxpA19 ARG 138 HD3 -0.03 -0.01 0.01 -0.04 3.22 3.14 2jxpA19 GLN 139 H -0.02 0.63 -0.08 -0.55 8.47 8.45 2jxpA19 GLN 139 HA -0.18 0.01 0.35 -0.75 4.36 3.78 2jxpA19 GLN 139 HB2 0.03 0.05 0.15 -0.04 2.15 2.34 2jxpA19 GLN 139 HB3 -0.16 -0.06 0.02 -0.04 2.02 1.78 2jxpA19 GLN 139 HG2 -0.11 -0.06 0.03 -0.04 2.40 2.22 2jxpA19 GLN 139 HG3 -0.04 0.37 0.16 -0.04 2.39 2.83 2jxpA19 GLN 139 HE21 -0.03 0.01 -0.06 -0.04 6.97 6.85 2jxpA19 GLN 139 HE22 -0.02 0.00 -0.13 -0.04 7.69 7.50 2jxpA19 VAL 140 H 0.09 0.58 -0.11 -0.55 8.24 8.26 2jxpA19 VAL 140 HA 0.38 -0.03 0.32 -0.75 4.13 4.05 2jxpA19 VAL 140 HB 0.11 0.09 0.06 -0.04 2.12 2.35 2jxpA19 VAL 140 HG13 0.20 -0.02 -0.16 -0.04 0.97 0.95 2jxpA19 VAL 140 HG23 0.11 0.04 -0.04 -0.04 0.95 1.01 2jxpA19 SER 141 H 0.06 0.64 -0.24 -0.55 8.46 8.38 2jxpA19 SER 141 HA 0.04 0.01 0.56 -0.75 4.49 4.34 2jxpA19 SER 141 HB2 -0.01 0.22 0.17 -0.04 3.95 4.30 2jxpA19 SER 141 HB3 0.02 -0.10 -0.02 -0.04 3.93 3.79 2jxpA19 ALA 142 H -0.00 0.44 -0.19 -0.55 8.40 8.10 2jxpA19 ALA 142 HA -0.03 0.04 0.49 -0.75 4.34 4.10 2jxpA19 ALA 142 HB3 -0.12 -0.00 0.06 -0.04 1.41 1.31 2jxpA19 PHE 143 H 0.09 0.51 -0.21 -0.55 8.34 8.17 2jxpA19 PHE 143 HA 0.01 -0.02 0.28 -0.75 4.62 4.14 2jxpA19 PHE 143 HB2 0.04 0.20 0.07 -0.04 3.15 3.43 2jxpA19 PHE 143 HB3 0.04 -0.03 -0.05 -0.04 3.06 2.98 2jxpA19 PHE 143 HD2 0.03 0.03 -0.06 -0.04 7.28 7.24 2jxpA19 PHE 143 HE2 0.02 -0.04 -0.15 -0.04 7.38 7.17 2jxpA19 PHE 143 HZ 0.00 0.14 -0.28 -0.04 7.32 7.14 2jxpA19 THR 144 H 0.11 0.26 -0.57 -0.55 8.28 7.52 2jxpA19 THR 144 HA 0.07 0.05 0.44 -0.75 4.39 4.20 2jxpA19 THR 144 HB 0.03 -0.02 0.10 -0.04 4.32 4.39 2jxpA19 THR 144 HG23 0.00 0.09 0.03 -0.04 1.22 1.30 2jxpA19 SER 145 H 0.02 0.48 -0.17 -0.55 8.46 8.24 2jxpA19 SER 145 HA -0.00 0.17 0.84 -0.75 4.49 4.74 2jxpA19 SER 145 HB2 -0.02 0.07 0.14 -0.04 3.95 4.11 2jxpA19 SER 145 HB3 -0.01 -0.07 0.22 -0.04 3.93 4.03 2jxpA19 ALA 146 H 0.03 0.41 -0.46 -0.55 8.40 7.83 2jxpA19 ALA 146 HA -0.05 0.06 0.32 -0.75 4.34 3.91 2jxpA19 ALA 146 HB3 -0.00 0.02 0.06 -0.04 1.41 1.45 2jxpA19 GLY 147 H -0.01 0.39 -0.84 -0.55 8.43 7.42 2jxpA19 GLY 147 HA2 -0.02 0.11 0.27 -0.51 4.01 3.86 2jxpA19 GLY 147 HA3 -0.01 0.06 0.27 -0.51 4.01 3.81 2jxpA19 LEU 148 H -0.02 0.16 -0.13 -0.55 8.37 7.83 2jxpA19 LEU 148 HA -0.03 0.17 0.49 -0.75 4.35 4.22 2jxpA19 LEU 148 HB2 -0.02 0.01 0.09 -0.04 1.64 1.68 2jxpA19 LEU 148 HB3 -0.01 -0.01 0.05 -0.04 1.64 1.63 2jxpA19 LEU 148 HG -0.04 -0.02 0.02 -0.04 1.64 1.56 2jxpA19 LEU 148 HD13 -0.05 0.01 -0.24 -0.04 0.93 0.61 2jxpA19 LEU 148 HD23 -0.02 0.00 0.01 -0.04 0.89 0.84 2jxpA19 GLU 149 H -0.05 0.13 -0.45 -0.55 8.60 7.68 2jxpA19 GLU 149 HA -0.19 0.16 0.82 -0.75 4.29 4.34 2jxpA19 GLU 149 HB2 -0.10 0.04 0.01 -0.04 2.09 2.00 2jxpA19 GLU 149 HB3 -0.13 -0.03 0.04 -0.04 1.99 1.83 2jxpA19 GLU 149 HG2 -0.09 0.03 -0.06 -0.04 2.34 2.17 2jxpA19 GLU 149 HG3 -0.08 -0.08 -0.22 -0.04 2.34 1.91 2jxpA19 HIS 150 H 0.01 0.36 -0.06 -0.55 8.41 8.19 2jxpA19 HIS 150 HA -0.06 -0.03 0.58 -0.75 4.63 4.37 2jxpA19 HIS 150 HB2 0.01 -0.03 0.06 -0.04 3.26 3.27 2jxpA19 HIS 150 HB3 -0.05 0.05 0.18 -0.04 3.20 3.34 2jxpA19 HIS 150 HD2 0.08 -0.06 -0.01 -0.04 6.97 6.93 2jxpA19 HIS 150 HE1 0.04 -0.03 -0.05 -0.04 7.75 7.67 2jxpA19 HIS 151 H -0.30 0.15 0.18 -0.55 8.41 7.89 2jxpA19 HIS 151 HA -0.22 0.06 0.38 -0.75 4.63 4.10 2jxpA19 HIS 151 HB2 -0.06 -0.02 0.02 -0.04 3.26 3.16 2jxpA19 HIS 151 HB3 -0.04 -0.07 0.04 -0.04 3.20 3.09 2jxpA19 HIS 151 HD2 -0.03 -0.02 0.01 -0.04 6.97 6.88 2jxpA19 HIS 151 HE1 -0.05 -0.04 0.04 -0.04 7.75 7.66 2jxpA19 HIS 152 H 0.02 0.08 0.15 -0.55 8.41 8.12 2jxpA19 HIS 152 HA 0.13 0.14 0.26 -0.75 4.63 4.41 2jxpA19 HIS 152 HB2 0.09 -0.04 0.11 -0.04 3.26 3.38 2jxpA19 HIS 152 HB3 0.08 -0.00 0.07 -0.04 3.20 3.31 2jxpA19 HIS 152 HD2 0.08 -0.03 0.08 -0.04 6.97 7.05 2jxpA19 HIS 152 HE1 0.06 -0.00 0.01 -0.04 7.75 7.77 2jxpA19 HIS 153 H 0.16 0.09 -0.11 -0.55 8.41 8.01 2jxpA19 HIS 153 HA -0.09 0.13 0.53 -0.75 4.63 4.45 2jxpA19 HIS 153 HB2 0.04 0.13 -0.13 -0.04 3.26 3.26 2jxpA19 HIS 153 HB3 0.04 -0.07 -0.04 -0.04 3.20 3.08 2jxpA19 HIS 153 HD2 0.05 -0.07 -0.17 -0.04 6.97 6.74 2jxpA19 HIS 153 HE1 0.01 -0.03 0.03 -0.04 7.75 7.72 2jxpA19 HIS 154 H -0.78 0.27 0.14 -0.55 8.41 7.49 2jxpA19 HIS 154 HA -0.39 0.11 0.52 -0.75 4.63 4.11 2jxpA19 HIS 154 HB2 -0.29 -0.13 0.16 -0.04 3.26 2.97 2jxpA19 HIS 154 HB3 -0.19 0.07 -0.15 -0.04 3.20 2.89 2jxpA19 HIS 154 HD2 -0.11 0.16 -0.29 -0.04 6.97 6.69 2jxpA19 HIS 154 HE1 -0.05 0.02 -0.05 -0.04 7.75 7.63 2jxpA19 HIS 155 H -0.37 0.10 0.05 -0.55 8.41 7.65 2jxpA19 HIS 155 HA 0.00 0.21 0.42 -0.75 4.63 4.51 2jxpA19 HIS 155 HB2 0.01 0.01 0.07 -0.04 3.26 3.31 2jxpA19 HIS 155 HB3 -0.04 0.11 -0.02 -0.04 3.20 3.21 2jxpA19 HIS 155 HD2 0.00 0.01 0.03 -0.04 6.97 6.97 2jxpA19 HIS 155 HE1 0.02 0.02 -0.04 -0.04 7.75 7.71