============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. HIS 28 0.900 55.508 66.671 49.334 -99.200 -91.000 PHE 29 1.000 60.939 61.931 54.476 -99.200 -91.000 HIS 35 0.900 50.396 64.867 52.635 -99.200 -91.000 PHE 56 1.000 58.175 58.850 60.744 -99.200 -91.000 TYR 59 0.840 59.777 63.211 60.871 -99.200 -91.000 PHE 75 1.000 54.937 45.964 47.736 -99.200 -91.000 PHE 101 1.000 66.267 45.724 55.677 -99.200 -91.000 TYR 106 0.840 67.350 49.321 48.307 -99.200 -91.000 PHE 138 1.000 35.198 48.768 53.197 -99.200 -91.000 PHE 154 1.000 31.048 51.276 49.703 -99.200 -91.000 PHE 161 1.000 28.353 51.417 54.824 -99.200 -91.000 PHE 174 1.000 28.806 44.882 56.518 -99.200 -91.000 HIS 175 0.900 21.403 47.229 57.595 -99.200 -91.000 PHE 184 1.000 24.594 55.245 60.010 -99.200 -91.000 PHE 193 1.000 31.712 54.171 45.472 -99.200 -91.000 TYR 197 0.840 40.427 51.236 41.076 -99.200 -91.000 PHE 201 1.000 41.004 51.917 47.062 -99.200 -91.000 HIS 214 0.900 34.428 61.373 55.796 -99.200 -91.000 TYR 219 0.840 29.754 64.716 44.438 -99.200 -91.000 PHE 225 1.000 40.804 51.321 54.722 -99.200 -91.000 TYR 236 0.840 44.024 53.331 49.405 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rxmA1 MET 1 HA -0.09 0.19 0.34 -0.75 4.52 4.21 1rxmA1 MET 1 HB2 -0.06 -0.02 0.06 -0.04 2.15 2.09 1rxmA1 MET 1 HB3 -0.07 -0.06 -0.04 -0.04 2.03 1.83 1rxmA1 MET 1 HG2 -0.10 0.02 -0.45 -0.04 2.63 2.05 1rxmA1 MET 1 HG3 -0.08 -0.02 -0.08 -0.04 2.56 2.34 1rxmA1 MET 1 HE3 -0.04 -0.01 -0.05 -0.04 2.10 1.95 1rxmA1 ILE 2 H -0.15 0.38 0.20 -0.55 8.25 8.13 1rxmA1 ILE 2 HA -0.27 0.26 1.06 -0.75 4.18 4.48 1rxmA1 ILE 2 HB -0.35 -0.12 0.20 -0.04 1.89 1.58 1rxmA1 ILE 2 HG12 -0.34 0.08 0.00 -0.04 1.49 1.20 1rxmA1 ILE 2 HG13 -0.25 0.05 -0.19 -0.04 1.21 0.78 1rxmA1 ILE 2 HG23 -0.85 -0.00 -0.11 -0.04 0.93 -0.08 1rxmA1 ILE 2 HD13 -0.65 -0.03 -0.06 -0.04 0.88 0.10 1rxmA1 ASP 3 H -0.24 0.76 0.21 -0.55 8.40 8.59 1rxmA1 ASP 3 HA -0.11 0.29 0.96 -0.75 4.63 5.01 1rxmA1 ASP 3 HB2 -0.08 -0.00 -0.16 -0.04 2.71 2.43 1rxmA1 ASP 3 HB3 -0.09 -0.02 0.08 -0.04 2.70 2.63 1rxmA1 VAL 4 H -0.07 0.51 0.28 -0.55 8.24 8.41 1rxmA1 VAL 4 HA -0.05 0.16 0.91 -0.75 4.13 4.39 1rxmA1 VAL 4 HB -0.09 0.10 0.15 -0.04 2.12 2.24 1rxmA1 VAL 4 HG13 -0.51 -0.04 -0.09 -0.04 0.97 0.29 1rxmA1 VAL 4 HG23 0.14 -0.01 -0.00 -0.04 0.95 1.04 1rxmA1 ILE 5 H 0.18 0.70 0.34 -0.55 8.25 8.92 1rxmA1 ILE 5 HA 0.14 0.29 1.09 -0.75 4.18 4.94 1rxmA1 ILE 5 HB 0.11 -0.10 0.16 -0.04 1.89 2.02 1rxmA1 ILE 5 HG12 0.07 0.06 -0.16 -0.04 1.49 1.41 1rxmA1 ILE 5 HG13 0.06 -0.06 -0.40 -0.04 1.21 0.76 1rxmA1 ILE 5 HG23 0.09 0.00 -0.17 -0.04 0.93 0.81 1rxmA1 ILE 5 HD13 0.05 0.00 -0.10 -0.04 0.88 0.78 1rxmA1 MET 6 H 0.16 0.75 0.40 -0.55 8.47 9.23 1rxmA1 MET 6 HA 0.12 0.12 1.00 -0.75 4.52 5.00 1rxmA1 MET 6 HB2 -0.02 -0.05 0.15 -0.04 2.15 2.19 1rxmA1 MET 6 HB3 0.25 0.02 -0.05 -0.04 2.03 2.21 1rxmA1 MET 6 HG2 0.18 0.11 0.06 -0.04 2.63 2.94 1rxmA1 MET 6 HG3 0.08 0.06 -0.13 -0.04 2.56 2.52 1rxmA1 MET 6 HE3 -0.03 -0.00 -0.18 -0.04 2.10 1.84 1rxmA1 THR 7 H -0.01 0.14 0.23 -0.55 8.28 8.08 1rxmA1 THR 7 HA 0.02 0.23 0.82 -0.75 4.39 4.71 1rxmA1 THR 7 HB -0.01 0.14 0.20 -0.04 4.32 4.61 1rxmA1 THR 7 HG23 -0.00 0.03 0.08 -0.04 1.22 1.29 1rxmA1 GLY 8 H -0.01 0.73 0.30 -0.55 8.43 8.90 1rxmA1 GLY 8 HA2 -0.06 -0.02 0.33 -0.51 4.01 3.74 1rxmA1 GLY 8 HA3 -0.06 0.39 0.30 -0.51 4.01 4.13 1rxmA1 GLU 9 H -0.03 0.44 0.09 -0.55 8.60 8.54 1rxmA1 GLU 9 HA -0.04 0.08 0.34 -0.75 4.29 3.91 1rxmA1 GLU 9 HB2 -0.03 0.03 0.14 -0.04 2.09 2.19 1rxmA1 GLU 9 HB3 -0.03 -0.02 0.08 -0.04 1.99 1.98 1rxmA1 GLU 9 HG2 -0.03 -0.01 -0.16 -0.04 2.34 2.10 1rxmA1 GLU 9 HG3 -0.02 0.03 0.02 -0.04 2.34 2.33 1rxmA1 LEU 10 H -0.04 0.09 -0.31 -0.55 8.37 7.56 1rxmA1 LEU 10 HA -0.06 0.05 0.36 -0.75 4.35 3.95 1rxmA1 LEU 10 HB2 -0.09 0.00 0.09 -0.04 1.64 1.61 1rxmA1 LEU 10 HB3 -0.08 0.05 0.11 -0.04 1.64 1.68 1rxmA1 LEU 10 HG -0.18 -0.02 -0.19 -0.04 1.64 1.22 1rxmA1 LEU 10 HD13 -0.12 0.01 -0.08 -0.04 0.93 0.70 1rxmA1 LEU 10 HD23 -0.32 0.02 -0.07 -0.04 0.89 0.47 1rxmA1 LEU 11 H -0.03 0.50 -0.12 -0.55 8.37 8.17 1rxmA1 LEU 11 HA 0.01 -0.00 0.36 -0.75 4.35 3.96 1rxmA1 LEU 11 HB2 0.03 -0.01 -0.01 -0.04 1.64 1.61 1rxmA1 LEU 11 HB3 -0.03 0.11 0.05 -0.04 1.64 1.74 1rxmA1 LEU 11 HG -0.00 -0.00 -0.33 -0.04 1.64 1.27 1rxmA1 LEU 11 HD13 0.08 -0.02 -0.08 -0.04 0.93 0.87 1rxmA1 LEU 11 HD23 -0.01 0.00 -0.15 -0.04 0.89 0.69 1rxmA1 LYS 12 H -0.04 0.84 -0.08 -0.55 8.42 8.59 1rxmA1 LYS 12 HA -0.03 0.00 0.37 -0.75 4.32 3.91 1rxmA1 LYS 12 HB2 -0.05 0.03 0.01 -0.04 1.87 1.83 1rxmA1 LYS 12 HB3 -0.05 -0.04 -0.03 -0.04 1.79 1.63 1rxmA1 LYS 12 HG2 -0.15 0.09 -0.05 -0.04 1.46 1.30 1rxmA1 LYS 12 HG3 -0.11 -0.08 -0.00 -0.04 1.46 1.23 1rxmA1 LYS 12 HD2 -0.13 0.14 -0.29 -0.04 1.69 1.37 1rxmA1 LYS 12 HD3 -0.08 -0.15 -0.49 -0.04 1.68 0.92 1rxmA1 LYS 12 HE2 -0.08 -0.17 -0.10 -0.04 2.99 2.60 1rxmA1 LYS 12 HE3 -0.07 -0.06 -0.10 -0.04 2.99 2.72 1rxmA1 THR 13 H -0.02 0.35 -0.55 -0.55 8.28 7.52 1rxmA1 THR 13 HA 0.02 0.10 0.50 -0.75 4.39 4.24 1rxmA1 THR 13 HB -0.03 0.15 0.14 -0.04 4.32 4.54 1rxmA1 THR 13 HG23 -0.03 -0.03 -0.17 -0.04 1.22 0.95 1rxmA1 VAL 14 H -0.01 0.42 -0.06 -0.55 8.24 8.04 1rxmA1 VAL 14 HA -0.03 0.09 0.51 -0.75 4.13 3.95 1rxmA1 VAL 14 HB -0.04 -0.04 -0.06 -0.04 2.12 1.95 1rxmA1 VAL 14 HG13 -0.05 0.06 -0.07 -0.04 0.97 0.88 1rxmA1 VAL 14 HG23 0.01 0.03 -0.11 -0.04 0.95 0.83 1rxmA1 THR 15 H 0.05 0.50 -0.19 -0.55 8.28 8.09 1rxmA1 THR 15 HA 0.06 -0.00 0.29 -0.75 4.39 3.99 1rxmA1 THR 15 HB 0.19 -0.06 -0.11 -0.04 4.32 4.29 1rxmA1 THR 15 HG23 0.06 0.07 -0.09 -0.04 1.22 1.22 1rxmA1 ARG 16 H 0.14 0.37 -0.42 -0.55 8.46 8.00 1rxmA1 ARG 16 HA -0.07 0.02 0.33 -0.75 4.34 3.87 1rxmA1 ARG 16 HB2 0.38 0.02 0.03 -0.04 1.90 2.29 1rxmA1 ARG 16 HB3 0.11 0.11 0.10 -0.04 1.80 2.07 1rxmA1 ARG 16 HG2 0.04 0.01 -0.48 -0.04 1.67 1.20 1rxmA1 ARG 16 HG3 0.02 -0.05 -0.11 -0.04 1.67 1.49 1rxmA1 ARG 16 HD2 0.07 0.01 -0.11 -0.04 3.22 3.15 1rxmA1 ARG 16 HD3 0.04 -0.01 -0.34 -0.04 3.22 2.86 1rxmA1 ALA 17 H 0.03 0.53 -0.16 -0.55 8.40 8.25 1rxmA1 ALA 17 HA 0.16 0.04 0.29 -0.75 4.34 4.08 1rxmA1 ALA 17 HB3 -0.06 0.00 0.05 -0.04 1.41 1.36 1rxmA1 ILE 18 H 0.00 0.52 -0.45 -0.55 8.25 7.77 1rxmA1 ILE 18 HA 0.00 0.03 0.42 -0.75 4.18 3.88 1rxmA1 ILE 18 HB -0.00 0.08 0.04 -0.04 1.89 1.96 1rxmA1 ILE 18 HG12 -0.06 -0.05 -0.17 -0.04 1.49 1.17 1rxmA1 ILE 18 HG13 -0.04 0.16 -0.05 -0.04 1.21 1.23 1rxmA1 ILE 18 HG23 -0.01 -0.02 -0.30 -0.04 0.93 0.56 1rxmA1 ILE 18 HD13 -0.04 -0.04 -0.19 -0.04 0.88 0.57 1rxmA1 VAL 19 H -0.04 0.76 0.03 -0.55 8.24 8.44 1rxmA1 VAL 19 HA -0.06 0.27 0.39 -0.75 4.13 3.97 1rxmA1 VAL 19 HB -0.42 0.05 0.02 -0.04 2.12 1.73 1rxmA1 VAL 19 HG13 -0.30 -0.03 -0.07 -0.04 0.97 0.52 1rxmA1 VAL 19 HG23 -0.00 0.01 -0.04 -0.04 0.95 0.88 1rxmA1 ALA 20 H -0.03 0.38 -0.79 -0.55 8.40 7.42 1rxmA1 ALA 20 HA -0.10 -0.01 0.33 -0.75 4.34 3.81 1rxmA1 ALA 20 HB3 0.05 0.04 -0.03 -0.04 1.41 1.44 1rxmA1 LEU 21 H 0.04 0.51 -0.30 -0.55 8.37 8.06 1rxmA1 LEU 21 HA 0.07 0.15 1.05 -0.75 4.35 4.86 1rxmA1 LEU 21 HB2 0.11 0.07 -0.04 -0.04 1.64 1.73 1rxmA1 LEU 21 HB3 0.14 -0.17 -0.05 -0.04 1.64 1.51 1rxmA1 LEU 21 HG 0.28 0.11 -0.28 -0.04 1.64 1.72 1rxmA1 LEU 21 HD13 0.29 -0.01 -0.25 -0.04 0.93 0.92 1rxmA1 LEU 21 HD23 0.33 0.03 -0.14 -0.04 0.89 1.07 1rxmA1 VAL 22 H 0.02 0.44 0.12 -0.55 8.24 8.27 1rxmA1 VAL 22 HA 0.02 0.18 1.01 -0.75 4.13 4.59 1rxmA1 VAL 22 HB 0.02 -0.06 0.16 -0.04 2.12 2.19 1rxmA1 VAL 22 HG13 0.04 -0.02 -0.25 -0.04 0.97 0.70 1rxmA1 VAL 22 HG23 0.01 0.00 -0.18 -0.04 0.95 0.74 1rxmA1 SER 23 H 0.01 0.09 0.22 -0.55 8.46 8.23 1rxmA1 SER 23 HA -0.00 0.18 0.80 -0.75 4.49 4.72 1rxmA1 SER 23 HB2 0.00 0.08 0.05 -0.04 3.95 4.05 1rxmA1 SER 23 HB3 0.01 0.00 0.13 -0.04 3.93 4.03 1rxmA1 GLU 24 H 0.02 0.14 0.21 -0.55 8.60 8.42 1rxmA1 GLU 24 HA 0.02 0.13 1.07 -0.75 4.29 4.76 1rxmA1 GLU 24 HB2 0.02 0.02 -0.04 -0.04 2.09 2.05 1rxmA1 GLU 24 HB3 0.02 0.03 0.05 -0.04 1.99 2.05 1rxmA1 GLU 24 HG2 0.02 -0.00 -0.11 -0.04 2.34 2.21 1rxmA1 GLU 24 HG3 0.02 -0.08 -0.02 -0.04 2.34 2.22 1rxmA1 ALA 25 H 0.02 0.43 0.31 -0.55 8.40 8.61 1rxmA1 ALA 25 HA 0.00 0.12 0.52 -0.75 4.34 4.23 1rxmA1 ALA 25 HB3 -0.00 0.05 -0.18 -0.04 1.41 1.23 1rxmA1 ARG 26 H -0.02 0.25 0.21 -0.55 8.46 8.35 1rxmA1 ARG 26 HA -0.07 0.26 0.93 -0.75 4.34 4.70 1rxmA1 ARG 26 HB2 -0.04 0.01 0.23 -0.04 1.90 2.06 1rxmA1 ARG 26 HB3 -0.28 0.01 -0.02 -0.04 1.80 1.47 1rxmA1 ARG 26 HG2 -0.02 -0.03 -0.03 -0.04 1.67 1.55 1rxmA1 ARG 26 HG3 0.01 0.03 -0.02 -0.04 1.67 1.65 1rxmA1 ARG 26 HD2 0.10 -0.03 0.02 -0.04 3.22 3.27 1rxmA1 ARG 26 HD3 0.06 -0.03 -0.05 -0.04 3.22 3.15 1rxmA1 ILE 27 H -0.08 0.59 0.37 -0.55 8.25 8.58 1rxmA1 ILE 27 HA -0.13 0.24 1.00 -0.75 4.18 4.53 1rxmA1 ILE 27 HB 0.08 -0.05 0.10 -0.04 1.89 1.98 1rxmA1 ILE 27 HG12 -0.05 0.07 -0.15 -0.04 1.49 1.32 1rxmA1 ILE 27 HG13 -0.00 -0.03 -0.29 -0.04 1.21 0.85 1rxmA1 ILE 27 HG23 -0.24 -0.00 -0.20 -0.04 0.93 0.45 1rxmA1 ILE 27 HD13 0.03 -0.01 -0.16 -0.04 0.88 0.71 1rxmA1 HIS 28 H -0.01 0.94 0.42 -0.55 8.41 9.21 1rxmA1 HIS 28 HA 0.14 0.19 1.08 -0.75 4.63 5.29 1rxmA1 HIS 28 HB2 0.13 -0.03 0.16 -0.04 3.26 3.49 1rxmA1 HIS 28 HB3 0.09 0.00 -0.04 -0.04 3.20 3.21 1rxmA1 HIS 28 HD2 0.19 0.01 -0.14 -0.04 6.97 6.98 1rxmA1 HIS 28 HE1 0.06 -0.01 -0.08 -0.04 7.75 7.67 1rxmA1 PHE 29 H 0.41 0.64 0.28 -0.55 8.34 9.11 1rxmA1 PHE 29 HA 0.18 0.12 0.83 -0.75 4.62 4.99 1rxmA1 PHE 29 HB2 0.01 -0.04 0.26 -0.04 3.15 3.34 1rxmA1 PHE 29 HB3 -0.03 0.04 0.03 -0.04 3.06 3.06 1rxmA1 PHE 29 HD2 -0.10 0.06 -0.12 -0.04 7.28 7.09 1rxmA1 PHE 29 HE2 -0.02 -0.02 -0.13 -0.04 7.38 7.17 1rxmA1 PHE 29 HZ 0.03 -0.02 -0.13 -0.04 7.32 7.16 1rxmA1 LEU 30 H 0.19 0.77 0.25 -0.55 8.37 9.03 1rxmA1 LEU 30 HA 0.13 0.13 0.85 -0.75 4.35 4.71 1rxmA1 LEU 30 HB2 0.07 0.03 0.01 -0.04 1.64 1.71 1rxmA1 LEU 30 HB3 0.05 -0.09 0.10 -0.04 1.64 1.65 1rxmA1 LEU 30 HG 0.12 0.08 -0.18 -0.04 1.64 1.62 1rxmA1 LEU 30 HD13 -0.07 0.00 -0.08 -0.04 0.93 0.74 1rxmA1 LEU 30 HD23 0.07 0.02 -0.22 -0.04 0.89 0.71 1rxmA1 GLU 31 H 0.08 0.15 0.14 -0.55 8.60 8.41 1rxmA1 GLU 31 HA 0.15 0.12 0.32 -0.75 4.29 4.12 1rxmA1 GLU 31 HB2 0.04 -0.05 0.12 -0.04 2.09 2.16 1rxmA1 GLU 31 HB3 0.05 0.05 -0.00 -0.04 1.99 2.04 1rxmA1 GLU 31 HG2 0.06 -0.04 0.05 -0.04 2.34 2.36 1rxmA1 GLU 31 HG3 0.03 0.02 0.03 -0.04 2.34 2.38 1rxmA1 LYS 32 H 0.03 0.03 -0.34 -0.55 8.42 7.59 1rxmA1 LYS 32 HA -0.02 0.21 0.83 -0.75 4.32 4.58 1rxmA1 LYS 32 HB2 -0.01 0.01 -0.00 -0.04 1.87 1.83 1rxmA1 LYS 32 HB3 -0.02 0.00 0.15 -0.04 1.79 1.88 1rxmA1 LYS 32 HG2 -0.00 0.06 -0.07 -0.04 1.46 1.41 1rxmA1 LYS 32 HG3 0.01 -0.09 -0.11 -0.04 1.46 1.22 1rxmA1 LYS 32 HD2 -0.01 -0.00 -0.02 -0.04 1.69 1.61 1rxmA1 LYS 32 HD3 -0.01 0.02 -0.00 -0.04 1.68 1.64 1rxmA1 LYS 32 HE2 -0.00 0.02 -0.03 -0.04 2.99 2.94 1rxmA1 LYS 32 HE3 -0.00 -0.02 -0.03 -0.04 2.99 2.89 1rxmA1 GLY 33 H 0.02 0.66 -0.27 -0.55 8.43 8.30 1rxmA1 GLY 33 HA2 -0.42 0.02 0.33 -0.51 4.01 3.44 1rxmA1 GLY 33 HA3 -0.04 0.20 1.00 -0.51 4.01 4.66 1rxmA1 LEU 34 H 0.18 0.55 0.29 -0.55 8.37 8.84 1rxmA1 LEU 34 HA -0.04 0.25 0.93 -0.75 4.35 4.74 1rxmA1 LEU 34 HB2 0.17 -0.02 0.08 -0.04 1.64 1.82 1rxmA1 LEU 34 HB3 0.17 -0.04 0.17 -0.04 1.64 1.90 1rxmA1 LEU 34 HG -0.39 0.06 -0.04 -0.04 1.64 1.23 1rxmA1 LEU 34 HD13 -0.03 -0.02 -0.10 -0.04 0.93 0.75 1rxmA1 LEU 34 HD23 -0.06 0.01 -0.43 -0.04 0.89 0.36 1rxmA1 HIS 35 H 0.04 0.73 0.48 -0.55 8.41 9.12 1rxmA1 HIS 35 HA -0.00 0.43 1.06 -0.75 4.63 5.36 1rxmA1 HIS 35 HB2 0.02 -0.01 -0.13 -0.04 3.26 3.10 1rxmA1 HIS 35 HB3 0.08 -0.07 0.08 -0.04 3.20 3.25 1rxmA1 HIS 35 HD2 0.10 -0.05 -0.16 -0.04 6.97 6.82 1rxmA1 HIS 35 HE1 -0.02 -0.02 -0.06 -0.04 7.75 7.61 1rxmA1 SER 36 H -0.75 0.53 0.40 -0.55 8.46 8.09 1rxmA1 SER 36 HA -0.06 0.12 0.64 -0.75 4.49 4.44 1rxmA1 SER 36 HB2 -0.10 0.03 0.04 -0.04 3.95 3.88 1rxmA1 SER 36 HB3 -0.13 -0.08 -0.08 -0.04 3.93 3.60 1rxmA1 ARG 37 H -0.04 0.35 0.33 -0.55 8.46 8.54 1rxmA1 ARG 37 HA -0.10 0.29 0.78 -0.75 4.34 4.56 1rxmA1 ARG 37 HB2 -0.03 0.07 0.16 -0.04 1.90 2.06 1rxmA1 ARG 37 HB3 -0.12 -0.00 0.05 -0.04 1.80 1.69 1rxmA1 ARG 37 HG2 0.09 -0.11 -0.06 -0.04 1.67 1.55 1rxmA1 ARG 37 HG3 0.05 0.01 -0.09 -0.04 1.67 1.59 1rxmA1 ARG 37 HD2 0.05 0.01 -0.20 -0.04 3.22 3.03 1rxmA1 ARG 37 HD3 0.14 -0.06 -0.10 -0.04 3.22 3.16 1rxmA1 ALA 38 H -0.02 0.48 0.42 -0.55 8.40 8.74 1rxmA1 ALA 38 HA 0.02 0.13 0.70 -0.75 4.34 4.44 1rxmA1 ALA 38 HB3 0.02 0.02 -0.01 -0.04 1.41 1.40 1rxmA1 VAL 39 H 0.04 0.28 0.24 -0.55 8.24 8.24 1rxmA1 VAL 39 HA 0.07 0.28 1.13 -0.75 4.13 4.85 1rxmA1 VAL 39 HB 0.04 0.01 0.12 -0.04 2.12 2.25 1rxmA1 VAL 39 HG13 0.05 0.05 0.00 -0.04 0.97 1.03 1rxmA1 VAL 39 HG23 0.03 -0.01 -0.10 -0.04 0.95 0.84 1rxmA1 ASP 40 H 0.12 0.41 0.33 -0.55 8.40 8.71 1rxmA1 ASP 40 HA 0.07 0.33 0.49 -0.75 4.63 4.77 1rxmA1 ASP 40 HB2 0.11 0.17 0.29 -0.04 2.71 3.24 1rxmA1 ASP 40 HB3 0.17 0.05 0.23 -0.04 2.70 3.11 1rxmA1 PRO 41 HA 0.04 0.15 0.52 -0.51 4.44 4.63 1rxmA1 PRO 41 HB2 0.03 0.02 0.15 -0.04 2.28 2.44 1rxmA1 PRO 41 HB3 0.03 0.01 0.19 -0.04 2.02 2.20 1rxmA1 PRO 41 HG2 0.03 0.00 0.07 -0.04 2.03 2.09 1rxmA1 PRO 41 HG3 0.02 0.02 0.12 -0.04 2.03 2.16 1rxmA1 PRO 41 HD2 0.05 0.25 0.38 -0.04 3.68 4.32 1rxmA1 PRO 41 HD3 0.03 0.12 0.32 -0.04 3.65 4.08 1rxmA1 ALA 42 H 0.09 -0.05 -0.59 -0.55 8.40 7.31 1rxmA1 ALA 42 HA 0.05 0.20 0.71 -0.75 4.34 4.55 1rxmA1 ALA 42 HB3 0.12 -0.03 0.04 -0.04 1.41 1.50 1rxmA1 ASN 43 H 0.06 0.29 -0.04 -0.55 8.53 8.29 1rxmA1 ASN 43 HA 0.03 0.06 0.27 -0.75 4.76 4.37 1rxmA1 ASN 43 HB2 0.02 -0.00 -0.27 -0.04 2.88 2.59 1rxmA1 ASN 43 HB3 0.01 0.28 0.33 -0.04 2.79 3.37 1rxmA1 ASN 43 HD21 0.00 -0.03 0.04 -0.04 7.03 6.99 1rxmA1 ASN 43 HD22 0.01 0.02 0.04 -0.04 7.74 7.77 1rxmA1 VAL 44 H 0.04 -0.16 0.04 -0.55 8.24 7.62 1rxmA1 VAL 44 HA -0.05 0.26 0.92 -0.75 4.13 4.50 1rxmA1 VAL 44 HB -0.12 -0.09 0.06 -0.04 2.12 1.92 1rxmA1 VAL 44 HG13 -0.48 -0.00 -0.04 -0.04 0.97 0.40 1rxmA1 VAL 44 HG23 -0.03 0.04 -0.25 -0.04 0.95 0.68 1rxmA1 ALA 45 H 0.09 -0.06 0.27 -0.55 8.40 8.15 1rxmA1 ALA 45 HA 0.10 0.44 1.32 -0.75 4.34 5.44 1rxmA1 ALA 45 HB3 0.38 -0.00 0.04 -0.04 1.41 1.79 1rxmA1 MET 46 H 0.13 0.59 0.43 -0.55 8.47 9.06 1rxmA1 MET 46 HA 0.08 0.29 1.15 -0.75 4.52 5.28 1rxmA1 MET 46 HB2 0.04 -0.02 -0.10 -0.04 2.15 2.03 1rxmA1 MET 46 HB3 0.04 -0.06 0.13 -0.04 2.03 2.10 1rxmA1 MET 46 HG2 0.00 -0.00 -0.21 -0.04 2.63 2.37 1rxmA1 MET 46 HG3 0.03 0.08 -0.04 -0.04 2.56 2.58 1rxmA1 MET 46 HE3 0.01 0.01 -0.20 -0.04 2.10 1.87 1rxmA1 VAL 47 H 0.01 0.51 0.39 -0.55 8.24 8.61 1rxmA1 VAL 47 HA -0.27 0.38 1.23 -0.75 4.13 4.72 1rxmA1 VAL 47 HB 0.05 -0.00 -0.05 -0.04 2.12 2.08 1rxmA1 VAL 47 HG13 -0.02 0.00 0.04 -0.04 0.97 0.95 1rxmA1 VAL 47 HG23 -0.65 0.01 -0.22 -0.04 0.95 0.06 1rxmA1 ILE 48 H -0.25 0.81 0.40 -0.55 8.25 8.66 1rxmA1 ILE 48 HA -0.15 0.24 1.19 -0.75 4.18 4.70 1rxmA1 ILE 48 HB -0.07 -0.07 0.15 -0.04 1.89 1.86 1rxmA1 ILE 48 HG12 -0.02 0.05 -0.10 -0.04 1.49 1.37 1rxmA1 ILE 48 HG13 -0.05 -0.05 -0.35 -0.04 1.21 0.72 1rxmA1 ILE 48 HG23 -0.00 0.00 -0.12 -0.04 0.93 0.77 1rxmA1 ILE 48 HD13 0.01 -0.01 -0.10 -0.04 0.88 0.74 1rxmA1 VAL 49 H -0.25 0.84 0.41 -0.55 8.24 8.69 1rxmA1 VAL 49 HA -0.13 0.32 1.25 -0.75 4.13 4.81 1rxmA1 VAL 49 HB -0.15 -0.04 0.05 -0.04 2.12 1.93 1rxmA1 VAL 49 HG13 -0.08 -0.01 -0.20 -0.04 0.97 0.64 1rxmA1 VAL 49 HG23 -0.15 -0.00 -0.18 -0.04 0.95 0.58 1rxmA1 ASP 50 H -0.06 0.60 0.34 -0.55 8.40 8.74 1rxmA1 ASP 50 HA 0.03 0.38 0.97 -0.75 4.63 5.25 1rxmA1 ASP 50 HB2 0.02 -0.01 0.09 -0.04 2.71 2.77 1rxmA1 ASP 50 HB3 0.03 -0.01 -0.02 -0.04 2.70 2.65 1rxmA1 ILE 51 H 0.02 0.58 0.21 -0.55 8.25 8.51 1rxmA1 ILE 51 HA -0.08 0.29 1.06 -0.75 4.18 4.70 1rxmA1 ILE 51 HB 0.01 -0.13 0.20 -0.04 1.89 1.93 1rxmA1 ILE 51 HG12 -0.10 0.04 -0.08 -0.04 1.49 1.30 1rxmA1 ILE 51 HG13 -0.05 -0.06 -0.27 -0.04 1.21 0.78 1rxmA1 ILE 51 HG23 -0.47 0.05 -0.07 -0.04 0.93 0.40 1rxmA1 ILE 51 HD13 -0.09 -0.02 -0.11 -0.04 0.88 0.62 1rxmA1 PRO 52 HA -0.03 0.26 0.71 -0.51 4.44 4.87 1rxmA1 PRO 52 HB2 -0.03 -0.08 0.08 -0.04 2.28 2.21 1rxmA1 PRO 52 HB3 -0.02 0.05 0.14 -0.04 2.02 2.14 1rxmA1 PRO 52 HG2 -0.05 -0.01 0.16 -0.04 2.03 2.09 1rxmA1 PRO 52 HG3 -0.03 0.07 0.07 -0.04 2.03 2.10 1rxmA1 PRO 52 HD2 -0.07 0.34 0.32 -0.04 3.68 4.24 1rxmA1 PRO 52 HD3 -0.03 0.11 -0.00 -0.04 3.65 3.69 1rxmA1 LYS 53 H -0.12 0.43 0.08 -0.55 8.42 8.27 1rxmA1 LYS 53 HA -0.06 0.01 0.33 -0.75 4.32 3.84 1rxmA1 LYS 53 HB2 -0.32 0.04 0.03 -0.04 1.87 1.58 1rxmA1 LYS 53 HB3 -0.43 0.03 -0.07 -0.04 1.79 1.28 1rxmA1 LYS 53 HG2 -0.06 -0.06 0.06 -0.04 1.46 1.36 1rxmA1 LYS 53 HG3 -0.02 0.06 -0.19 -0.04 1.46 1.26 1rxmA1 LYS 53 HD2 0.02 0.01 -0.00 -0.04 1.69 1.68 1rxmA1 LYS 53 HD3 -0.03 0.20 0.11 -0.04 1.68 1.91 1rxmA1 LYS 53 HE2 -0.01 -0.04 0.03 -0.04 2.99 2.93 1rxmA1 LYS 53 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 1rxmA1 ASP 54 H -0.01 0.05 -0.31 -0.55 8.40 7.58 1rxmA1 ASP 54 HA 0.04 0.11 0.40 -0.75 4.63 4.43 1rxmA1 ASP 54 HB2 -0.01 -0.04 0.03 -0.04 2.71 2.65 1rxmA1 ASP 54 HB3 0.00 0.04 0.01 -0.04 2.70 2.70 1rxmA1 SER 55 H -0.03 0.70 -0.28 -0.55 8.46 8.31 1rxmA1 SER 55 HA -0.07 0.02 0.51 -0.75 4.49 4.19 1rxmA1 SER 55 HB2 -0.34 0.02 0.05 -0.04 3.95 3.63 1rxmA1 SER 55 HB3 -0.24 -0.17 0.06 -0.04 3.93 3.54 1rxmA1 PHE 56 H 0.12 0.24 -0.17 -0.55 8.34 7.98 1rxmA1 PHE 56 HA 0.06 -0.09 0.55 -0.75 4.62 4.39 1rxmA1 PHE 56 HB2 0.11 0.19 -0.01 -0.04 3.15 3.40 1rxmA1 PHE 56 HB3 0.18 0.17 0.01 -0.04 3.06 3.37 1rxmA1 PHE 56 HD2 -0.02 0.01 -0.06 -0.04 7.28 7.18 1rxmA1 PHE 56 HE2 0.02 0.00 -0.06 -0.04 7.38 7.30 1rxmA1 PHE 56 HZ 0.09 -0.05 -0.03 -0.04 7.32 7.29 1rxmA1 GLU 57 H 0.19 0.36 0.42 -0.55 8.60 9.03 1rxmA1 GLU 57 HA 0.09 0.11 0.56 -0.75 4.29 4.29 1rxmA1 GLU 57 HB2 0.10 -0.03 0.07 -0.04 2.09 2.18 1rxmA1 GLU 57 HB3 0.07 -0.04 0.08 -0.04 1.99 2.06 1rxmA1 GLU 57 HG2 0.08 -0.01 0.11 -0.04 2.34 2.49 1rxmA1 GLU 57 HG3 0.06 -0.07 -0.04 -0.04 2.34 2.25 1rxmA1 VAL 58 H 0.21 0.36 0.25 -0.55 8.24 8.51 1rxmA1 VAL 58 HA 0.11 0.19 0.70 -0.75 4.13 4.38 1rxmA1 VAL 58 HB 0.08 -0.11 0.07 -0.04 2.12 2.12 1rxmA1 VAL 58 HG13 0.03 0.02 -0.05 -0.04 0.97 0.93 1rxmA1 VAL 58 HG23 0.06 0.00 -0.18 -0.04 0.95 0.79 1rxmA1 TYR 59 H 0.12 0.22 -0.01 -0.55 8.29 8.07 1rxmA1 TYR 59 HA -0.16 0.03 0.72 -0.75 4.56 4.39 1rxmA1 TYR 59 HB2 -0.08 0.08 -0.19 -0.04 3.06 2.83 1rxmA1 TYR 59 HB3 -0.02 0.03 0.11 -0.04 2.98 3.06 1rxmA1 TYR 59 HD2 -1.02 0.01 0.00 -0.04 7.15 6.10 1rxmA1 TYR 59 HE2 -0.25 0.02 -0.12 -0.04 6.85 6.46 1rxmA1 ASN 60 H -0.20 0.54 0.13 -0.55 8.53 8.45 1rxmA1 ASN 60 HA -0.08 0.22 1.14 -0.75 4.76 5.29 1rxmA1 ASN 60 HB2 -0.09 0.05 0.14 -0.04 2.88 2.94 1rxmA1 ASN 60 HB3 -0.06 0.05 0.00 -0.04 2.79 2.73 1rxmA1 ASN 60 HD21 0.00 -0.02 -0.03 -0.04 7.03 6.95 1rxmA1 ASN 60 HD22 -0.02 0.00 -0.02 -0.04 7.74 7.67 1rxmA1 ILE 61 H -0.08 0.31 0.24 -0.55 8.25 8.17 1rxmA1 ILE 61 HA -0.15 0.39 0.84 -0.75 4.18 4.50 1rxmA1 ILE 61 HB -0.09 0.10 0.22 -0.04 1.89 2.09 1rxmA1 ILE 61 HG12 -0.09 -0.05 -0.16 -0.04 1.49 1.14 1rxmA1 ILE 61 HG13 -0.01 -0.02 -0.22 -0.04 1.21 0.92 1rxmA1 ILE 61 HG23 -0.32 -0.03 -0.12 -0.04 0.93 0.43 1rxmA1 ILE 61 HD13 0.09 0.02 -0.30 -0.04 0.88 0.64 1rxmA1 ASP 62 H -0.07 0.31 0.31 -0.55 8.40 8.40 1rxmA1 ASP 62 HA -0.02 0.14 0.91 -0.75 4.63 4.90 1rxmA1 ASP 62 HB2 -0.04 0.11 0.13 -0.04 2.71 2.87 1rxmA1 ASP 62 HB3 -0.02 -0.07 0.10 -0.04 2.70 2.67 1rxmA1 GLU 63 H -0.03 0.22 0.23 -0.55 8.60 8.47 1rxmA1 GLU 63 HA 0.01 0.09 0.49 -0.75 4.29 4.13 1rxmA1 GLU 63 HB2 -0.01 -0.00 -0.12 -0.04 2.09 1.92 1rxmA1 GLU 63 HB3 0.01 -0.02 0.10 -0.04 1.99 2.04 1rxmA1 GLU 63 HG2 0.00 -0.00 0.15 -0.04 2.34 2.45 1rxmA1 GLU 63 HG3 -0.01 0.12 -0.39 -0.04 2.34 2.02 1rxmA1 GLU 64 H 0.03 0.13 0.15 -0.55 8.60 8.37 1rxmA1 GLU 64 HA 0.09 0.33 0.88 -0.75 4.29 4.83 1rxmA1 GLU 64 HB2 0.05 -0.04 0.20 -0.04 2.09 2.27 1rxmA1 GLU 64 HB3 0.09 0.07 0.07 -0.04 1.99 2.18 1rxmA1 GLU 64 HG2 0.08 0.02 0.06 -0.04 2.34 2.47 1rxmA1 GLU 64 HG3 0.04 -0.01 0.08 -0.04 2.34 2.42 1rxmA1 LYS 65 H 0.11 0.29 0.31 -0.55 8.42 8.58 1rxmA1 LYS 65 HA 0.06 0.16 0.88 -0.75 4.32 4.67 1rxmA1 LYS 65 HB2 -0.02 0.04 -0.09 -0.04 1.87 1.75 1rxmA1 LYS 65 HB3 -0.04 -0.01 0.05 -0.04 1.79 1.75 1rxmA1 LYS 65 HG2 -0.06 0.02 -0.07 -0.04 1.46 1.31 1rxmA1 LYS 65 HG3 0.01 0.02 -0.15 -0.04 1.46 1.30 1rxmA1 LYS 65 HD2 0.02 -0.08 0.17 -0.04 1.69 1.77 1rxmA1 LYS 65 HD3 -0.01 0.02 0.02 -0.04 1.68 1.66 1rxmA1 LYS 65 HE2 -0.02 -0.02 0.01 -0.04 2.99 2.91 1rxmA1 LYS 65 HE3 0.01 0.24 0.11 -0.04 2.99 3.31 1rxmA1 THR 66 H 0.07 0.27 0.22 -0.55 8.28 8.29 1rxmA1 THR 66 HA 0.12 0.28 1.00 -0.75 4.39 5.04 1rxmA1 THR 66 HB 0.10 -0.04 0.08 -0.04 4.32 4.43 1rxmA1 THR 66 HG23 -0.10 -0.00 -0.16 -0.04 1.22 0.91 1rxmA1 ILE 67 H 0.04 0.57 0.35 -0.55 8.25 8.66 1rxmA1 ILE 67 HA 0.02 0.22 1.06 -0.75 4.18 4.73 1rxmA1 ILE 67 HB 0.04 0.00 -0.01 -0.04 1.89 1.88 1rxmA1 ILE 67 HG12 0.27 0.10 0.05 -0.04 1.49 1.87 1rxmA1 ILE 67 HG13 0.11 -0.08 -0.16 -0.04 1.21 1.04 1rxmA1 ILE 67 HG23 0.00 0.00 -0.24 -0.04 0.93 0.65 1rxmA1 ILE 67 HD13 0.16 -0.00 -0.15 -0.04 0.88 0.85 1rxmA1 GLY 68 H 0.02 0.28 0.25 -0.55 8.43 8.44 1rxmA1 GLY 68 HA2 0.00 0.23 0.90 -0.51 4.01 4.63 1rxmA1 GLY 68 HA3 0.01 0.14 0.33 -0.51 4.01 3.98 1rxmA1 VAL 69 H 0.02 0.76 0.35 -0.55 8.24 8.82 1rxmA1 VAL 69 HA 0.05 0.20 1.04 -0.75 4.13 4.66 1rxmA1 VAL 69 HB 0.05 0.01 -0.05 -0.04 2.12 2.08 1rxmA1 VAL 69 HG13 0.08 0.01 -0.25 -0.04 0.97 0.77 1rxmA1 VAL 69 HG23 0.08 0.04 -0.26 -0.04 0.95 0.77 1rxmA1 ASP 70 H 0.06 0.26 0.10 -0.55 8.40 8.27 1rxmA1 ASP 70 HA 0.04 0.14 0.73 -0.75 4.63 4.79 1rxmA1 ASP 70 HB2 0.05 0.11 0.12 -0.04 2.71 2.95 1rxmA1 ASP 70 HB3 0.08 -0.02 0.25 -0.04 2.70 2.96 1rxmA1 MET 71 H 0.04 0.47 0.23 -0.55 8.47 8.66 1rxmA1 MET 71 HA 0.07 -0.02 0.35 -0.75 4.52 4.16 1rxmA1 MET 71 HB2 0.02 0.18 -0.17 -0.04 2.15 2.15 1rxmA1 MET 71 HB3 0.03 0.02 -0.08 -0.04 2.03 1.97 1rxmA1 MET 71 HG2 0.03 0.02 -0.28 -0.04 2.63 2.36 1rxmA1 MET 71 HG3 0.01 0.05 -0.34 -0.04 2.56 2.25 1rxmA1 MET 71 HE3 0.04 0.02 -0.12 -0.04 2.10 2.00 1rxmA1 ASP 72 H 0.05 0.32 -0.01 -0.55 8.40 8.21 1rxmA1 ASP 72 HA 0.07 0.14 0.46 -0.75 4.63 4.55 1rxmA1 ASP 72 HB2 0.05 -0.05 0.10 -0.04 2.71 2.77 1rxmA1 ASP 72 HB3 0.06 0.02 -0.05 -0.04 2.70 2.69 1rxmA1 ARG 73 H 0.08 0.12 -0.36 -0.55 8.46 7.75 1rxmA1 ARG 73 HA 0.09 0.09 0.46 -0.75 4.34 4.23 1rxmA1 ARG 73 HB2 0.12 0.14 0.15 -0.04 1.90 2.26 1rxmA1 ARG 73 HB3 0.19 0.02 -0.04 -0.04 1.80 1.93 1rxmA1 ARG 73 HG2 0.10 0.03 0.01 -0.04 1.67 1.77 1rxmA1 ARG 73 HG3 0.08 -0.06 -0.00 -0.04 1.67 1.65 1rxmA1 ARG 73 HD2 0.08 -0.01 0.05 -0.04 3.22 3.29 1rxmA1 ARG 73 HD3 0.13 0.01 0.03 -0.04 3.22 3.36 1rxmA1 ILE 74 H 0.11 0.42 -0.04 -0.55 8.25 8.19 1rxmA1 ILE 74 HA 0.03 0.04 0.33 -0.75 4.18 3.83 1rxmA1 ILE 74 HB 0.10 0.05 0.02 -0.04 1.89 2.02 1rxmA1 ILE 74 HG12 0.12 0.19 -0.04 -0.04 1.49 1.71 1rxmA1 ILE 74 HG13 0.11 -0.03 -0.13 -0.04 1.21 1.11 1rxmA1 ILE 74 HG23 0.07 -0.00 -0.15 -0.04 0.93 0.81 1rxmA1 ILE 74 HD13 0.19 -0.01 -0.13 -0.04 0.88 0.89 1rxmA1 PHE 75 H 0.20 0.60 -0.30 -0.55 8.34 8.29 1rxmA1 PHE 75 HA -0.03 -0.00 0.30 -0.75 4.62 4.13 1rxmA1 PHE 75 HB2 -0.00 0.08 0.03 -0.04 3.15 3.22 1rxmA1 PHE 75 HB3 -0.01 0.07 0.11 -0.04 3.06 3.19 1rxmA1 PHE 75 HD2 -0.02 -0.04 -0.21 -0.04 7.28 6.98 1rxmA1 PHE 75 HE2 -0.02 -0.00 -0.09 -0.04 7.38 7.23 1rxmA1 PHE 75 HZ -0.02 0.01 -0.08 -0.04 7.32 7.18 1rxmA1 ASP 76 H 0.13 0.52 -0.15 -0.55 8.40 8.35 1rxmA1 ASP 76 HA -0.12 0.00 0.33 -0.75 4.63 4.09 1rxmA1 ASP 76 HB2 0.07 0.10 0.16 -0.04 2.71 2.99 1rxmA1 ASP 76 HB3 0.00 0.08 0.14 -0.04 2.70 2.88 1rxmA1 ILE 77 H -0.13 0.44 -0.40 -0.55 8.25 7.60 1rxmA1 ILE 77 HA -0.20 0.05 0.49 -0.75 4.18 3.77 1rxmA1 ILE 77 HB -0.37 0.13 0.09 -0.04 1.89 1.71 1rxmA1 ILE 77 HG12 -0.51 0.00 -0.04 -0.04 1.49 0.91 1rxmA1 ILE 77 HG13 -2.15 -0.04 -0.05 -0.04 1.21 -1.07 1rxmA1 ILE 77 HG23 -0.27 -0.01 -0.24 -0.04 0.93 0.37 1rxmA1 ILE 77 HD13 -0.18 -0.01 0.01 -0.04 0.88 0.66 1rxmA1 SER 78 H -0.20 0.61 -0.11 -0.55 8.46 8.21 1rxmA1 SER 78 HA -0.31 -0.04 0.33 -0.75 4.49 3.72 1rxmA1 SER 78 HB2 -0.17 -0.09 0.02 -0.04 3.95 3.67 1rxmA1 SER 78 HB3 -0.13 -0.01 0.01 -0.04 3.93 3.77 1rxmA1 LYS 79 H -0.29 0.34 -0.62 -0.55 8.42 7.30 1rxmA1 LYS 79 HA -0.23 0.05 0.43 -0.75 4.32 3.81 1rxmA1 LYS 79 HB2 -0.19 0.19 0.04 -0.04 1.87 1.86 1rxmA1 LYS 79 HB3 -0.15 -0.07 0.01 -0.04 1.79 1.53 1rxmA1 LYS 79 HG2 -0.33 -0.05 -0.02 -0.04 1.46 1.03 1rxmA1 LYS 79 HG3 -0.56 0.13 -0.04 -0.04 1.46 0.95 1rxmA1 LYS 79 HD2 -0.16 0.04 0.01 -0.04 1.69 1.54 1rxmA1 LYS 79 HD3 -0.12 -0.05 -0.02 -0.04 1.68 1.45 1rxmA1 LYS 79 HE2 -0.13 -0.02 -0.05 -0.04 2.99 2.75 1rxmA1 LYS 79 HE3 -0.38 0.01 -0.11 -0.04 2.99 2.47 1rxmA1 SER 80 H -0.20 0.48 -0.29 -0.55 8.46 7.89 1rxmA1 SER 80 HA -0.07 0.08 0.57 -0.75 4.49 4.31 1rxmA1 SER 80 HB2 -0.03 0.16 0.05 -0.04 3.95 4.09 1rxmA1 SER 80 HB3 0.11 -0.10 0.06 -0.04 3.93 3.96 1rxmA1 ILE 81 H -0.35 0.27 -0.43 -0.55 8.25 7.18 1rxmA1 ILE 81 HA -0.51 0.00 0.59 -0.75 4.18 3.50 1rxmA1 ILE 81 HB -0.34 0.15 0.04 -0.04 1.89 1.70 1rxmA1 ILE 81 HG12 -2.35 -0.02 -0.18 -0.04 1.49 -1.09 1rxmA1 ILE 81 HG13 -0.83 0.07 -0.08 -0.04 1.21 0.32 1rxmA1 ILE 81 HG23 -0.27 0.01 -0.14 -0.04 0.93 0.49 1rxmA1 ILE 81 HD13 -0.35 -0.02 -0.16 -0.04 0.88 0.31 1rxmA1 SER 82 H -0.09 0.05 0.12 -0.55 8.46 7.99 1rxmA1 SER 82 HA -0.07 0.25 0.62 -0.75 4.49 4.55 1rxmA1 SER 82 HB2 -0.01 0.14 0.06 -0.04 3.95 4.09 1rxmA1 SER 82 HB3 -0.01 -0.08 0.08 -0.04 3.93 3.88 1rxmA1 THR 83 H -0.04 0.22 0.15 -0.55 8.28 8.05 1rxmA1 THR 83 HA -0.04 0.07 0.30 -0.75 4.39 3.97 1rxmA1 THR 83 HB -0.02 -0.04 0.13 -0.04 4.32 4.34 1rxmA1 THR 83 HG23 -0.02 0.01 -0.04 -0.04 1.22 1.13 1rxmA1 LYS 84 H -0.01 0.10 -0.07 -0.55 8.42 7.88 1rxmA1 LYS 84 HA -0.00 0.15 0.63 -0.75 4.32 4.35 1rxmA1 LYS 84 HB2 0.00 -0.01 0.04 -0.04 1.87 1.86 1rxmA1 LYS 84 HB3 0.00 0.05 0.14 -0.04 1.79 1.95 1rxmA1 LYS 84 HG2 -0.00 0.06 0.01 -0.04 1.46 1.48 1rxmA1 LYS 84 HG3 -0.01 -0.11 -0.05 -0.04 1.46 1.25 1rxmA1 LYS 84 HD2 0.00 0.03 0.02 -0.04 1.69 1.70 1rxmA1 LYS 84 HD3 -0.00 0.02 0.01 -0.04 1.68 1.66 1rxmA1 LYS 84 HE2 -0.00 0.01 0.01 -0.04 2.99 2.96 1rxmA1 LYS 84 HE3 -0.00 0.04 0.01 -0.04 2.99 3.00 1rxmA1 ASP 85 H -0.01 0.17 -0.72 -0.55 8.40 7.29 1rxmA1 ASP 85 HA 0.03 0.08 0.55 -0.75 4.63 4.54 1rxmA1 ASP 85 HB2 -0.00 -0.18 0.13 -0.04 2.71 2.61 1rxmA1 ASP 85 HB3 -0.02 0.11 0.02 -0.04 2.70 2.77 1rxmA1 LEU 86 H 0.06 0.12 0.24 -0.55 8.37 8.24 1rxmA1 LEU 86 HA 0.04 0.17 1.02 -0.75 4.35 4.84 1rxmA1 LEU 86 HB2 0.05 -0.06 0.17 -0.04 1.64 1.76 1rxmA1 LEU 86 HB3 0.06 0.05 -0.02 -0.04 1.64 1.69 1rxmA1 LEU 86 HG 0.03 0.01 -0.05 -0.04 1.64 1.59 1rxmA1 LEU 86 HD13 0.04 -0.00 -0.03 -0.04 0.93 0.90 1rxmA1 LEU 86 HD23 0.04 0.00 -0.12 -0.04 0.89 0.77 1rxmA1 VAL 87 H 0.07 0.84 0.35 -0.55 8.24 8.95 1rxmA1 VAL 87 HA 0.16 0.41 1.25 -0.75 4.13 5.19 1rxmA1 VAL 87 HB 0.05 -0.04 -0.17 -0.04 2.12 1.93 1rxmA1 VAL 87 HG13 0.03 -0.04 -0.20 -0.04 0.97 0.71 1rxmA1 VAL 87 HG23 0.14 -0.01 -0.30 -0.04 0.95 0.75 1rxmA1 GLU 88 H 0.14 0.76 0.40 -0.55 8.60 9.35 1rxmA1 GLU 88 HA 0.10 0.28 1.21 -0.75 4.29 5.13 1rxmA1 GLU 88 HB2 0.07 -0.03 0.01 -0.04 2.09 2.09 1rxmA1 GLU 88 HB3 0.07 -0.08 0.17 -0.04 1.99 2.11 1rxmA1 GLU 88 HG2 0.03 -0.07 -0.33 -0.04 2.34 1.92 1rxmA1 GLU 88 HG3 0.04 0.22 -0.08 -0.04 2.34 2.48 1rxmA1 LEU 89 H 0.10 0.55 0.34 -0.55 8.37 8.81 1rxmA1 LEU 89 HA 0.09 0.31 1.04 -0.75 4.35 5.03 1rxmA1 LEU 89 HB2 0.14 -0.07 0.14 -0.04 1.64 1.81 1rxmA1 LEU 89 HB3 0.11 -0.00 -0.02 -0.04 1.64 1.69 1rxmA1 LEU 89 HG 0.15 -0.03 -0.21 -0.04 1.64 1.52 1rxmA1 LEU 89 HD13 0.25 -0.01 -0.10 -0.04 0.93 1.04 1rxmA1 LEU 89 HD23 0.14 0.02 -0.09 -0.04 0.89 0.92 1rxmA1 ILE 90 H 0.02 0.73 0.40 -0.55 8.25 8.86 1rxmA1 ILE 90 HA -0.08 0.39 1.15 -0.75 4.18 4.88 1rxmA1 ILE 90 HB -0.01 -0.08 0.10 -0.04 1.89 1.86 1rxmA1 ILE 90 HG12 -0.03 0.08 -0.04 -0.04 1.49 1.45 1rxmA1 ILE 90 HG13 0.00 -0.06 -0.64 -0.04 1.21 0.47 1rxmA1 ILE 90 HG23 -0.05 -0.01 -0.10 -0.04 0.93 0.73 1rxmA1 ILE 90 HD13 -0.01 -0.01 -0.10 -0.04 0.88 0.72 1rxmA1 VAL 91 H -0.14 0.69 0.28 -0.55 8.24 8.53 1rxmA1 VAL 91 HA -0.07 0.20 1.10 -0.75 4.13 4.60 1rxmA1 VAL 91 HB -0.21 -0.04 0.22 -0.04 2.12 2.05 1rxmA1 VAL 91 HG13 -0.08 0.04 -0.07 -0.04 0.97 0.82 1rxmA1 VAL 91 HG23 -0.14 -0.02 -0.17 -0.04 0.95 0.58 1rxmA1 GLU 92 H -0.05 0.10 0.09 -0.55 8.60 8.19 1rxmA1 GLU 92 HA -0.06 0.12 0.69 -0.75 4.29 4.29 1rxmA1 GLU 92 HB2 -0.04 -0.16 0.22 -0.04 2.09 2.07 1rxmA1 GLU 92 HB3 -0.04 0.03 0.06 -0.04 1.99 2.01 1rxmA1 GLU 92 HG2 -0.04 0.05 -0.02 -0.04 2.34 2.29 1rxmA1 GLU 92 HG3 -0.05 -0.06 -0.05 -0.04 2.34 2.14 1rxmA1 ASP 93 H -0.04 0.01 0.16 -0.55 8.40 7.98 1rxmA1 ASP 93 HA -0.03 0.17 0.53 -0.75 4.63 4.55 1rxmA1 ASP 93 HB2 -0.02 0.01 0.13 -0.04 2.71 2.79 1rxmA1 ASP 93 HB3 -0.03 0.04 0.12 -0.04 2.70 2.80 1rxmA1 GLU 94 H -0.02 0.15 0.09 -0.55 8.60 8.27 1rxmA1 GLU 94 HA -0.03 0.25 0.73 -0.75 4.29 4.49 1rxmA1 GLU 94 HB2 -0.02 0.03 0.10 -0.04 2.09 2.15 1rxmA1 GLU 94 HB3 -0.01 -0.01 0.20 -0.04 1.99 2.12 1rxmA1 GLU 94 HG2 -0.02 0.06 0.04 -0.04 2.34 2.38 1rxmA1 GLU 94 HG3 -0.01 -0.00 0.08 -0.04 2.34 2.36 1rxmA1 SER 95 H -0.03 -0.04 -0.32 -0.55 8.46 7.53 1rxmA1 SER 95 HA -0.01 0.18 0.61 -0.75 4.49 4.52 1rxmA1 SER 95 HB2 -0.01 0.01 0.13 -0.04 3.95 4.04 1rxmA1 SER 95 HB3 -0.01 0.11 -0.17 -0.04 3.93 3.82 1rxmA1 THR 96 H -0.03 0.06 0.10 -0.55 8.28 7.85 1rxmA1 THR 96 HA -0.03 0.33 1.04 -0.75 4.39 4.98 1rxmA1 THR 96 HB -0.06 0.01 -0.07 -0.04 4.32 4.16 1rxmA1 THR 96 HG23 -0.03 -0.01 -0.29 -0.04 1.22 0.84 1rxmA1 LEU 97 H -0.03 0.78 0.35 -0.55 8.37 8.93 1rxmA1 LEU 97 HA -0.02 0.24 1.04 -0.75 4.35 4.86 1rxmA1 LEU 97 HB2 0.02 -0.02 -0.04 -0.04 1.64 1.57 1rxmA1 LEU 97 HB3 0.03 0.00 0.09 -0.04 1.64 1.73 1rxmA1 LEU 97 HG 0.10 -0.01 -0.49 -0.04 1.64 1.20 1rxmA1 LEU 97 HD13 0.04 0.02 -0.04 -0.04 0.93 0.90 1rxmA1 LEU 97 HD23 0.12 -0.02 -0.14 -0.04 0.89 0.81 1rxmA1 LYS 98 H -0.00 0.79 0.44 -0.55 8.42 9.09 1rxmA1 LYS 98 HA 0.00 0.34 1.13 -0.75 4.32 5.04 1rxmA1 LYS 98 HB2 -0.00 -0.00 0.25 -0.04 1.87 2.07 1rxmA1 LYS 98 HB3 0.01 0.01 -0.02 -0.04 1.79 1.75 1rxmA1 LYS 98 HG2 -0.03 0.01 -0.09 -0.04 1.46 1.31 1rxmA1 LYS 98 HG3 -0.03 -0.04 -0.08 -0.04 1.46 1.27 1rxmA1 LYS 98 HD2 -0.02 -0.02 -0.04 -0.04 1.69 1.57 1rxmA1 LYS 98 HD3 -0.02 0.02 -0.07 -0.04 1.68 1.58 1rxmA1 LYS 98 HE2 -0.03 0.01 -0.08 -0.04 2.99 2.85 1rxmA1 LYS 98 HE3 -0.03 -0.06 -0.05 -0.04 2.99 2.81 1rxmA1 VAL 99 H 0.16 0.75 0.37 -0.55 8.24 8.97 1rxmA1 VAL 99 HA 0.16 0.29 1.10 -0.75 4.13 4.92 1rxmA1 VAL 99 HB 0.41 -0.05 0.13 -0.04 2.12 2.56 1rxmA1 VAL 99 HG13 0.23 -0.00 -0.21 -0.04 0.97 0.95 1rxmA1 VAL 99 HG23 0.24 0.00 -0.25 -0.04 0.95 0.91 1rxmA1 LYS 100 H 0.14 0.85 0.37 -0.55 8.42 9.22 1rxmA1 LYS 100 HA -0.00 0.31 1.22 -0.75 4.32 5.09 1rxmA1 LYS 100 HB2 0.06 -0.03 0.18 -0.04 1.87 2.04 1rxmA1 LYS 100 HB3 0.02 0.04 -0.03 -0.04 1.79 1.78 1rxmA1 LYS 100 HG2 -0.02 0.09 0.01 -0.04 1.46 1.50 1rxmA1 LYS 100 HG3 0.02 -0.08 -0.18 -0.04 1.46 1.18 1rxmA1 LYS 100 HD2 0.01 -0.01 -0.07 -0.04 1.69 1.58 1rxmA1 LYS 100 HD3 0.00 0.02 -0.06 -0.04 1.68 1.60 1rxmA1 LYS 100 HE2 -0.02 0.01 -0.09 -0.04 2.99 2.86 1rxmA1 LYS 100 HE3 -0.01 -0.04 -0.09 -0.04 2.99 2.82 1rxmA1 PHE 101 H -0.30 0.59 0.27 -0.55 8.34 8.35 1rxmA1 PHE 101 HA 0.02 0.18 0.66 -0.75 4.62 4.73 1rxmA1 PHE 101 HB2 0.01 -0.06 0.05 -0.04 3.15 3.10 1rxmA1 PHE 101 HB3 0.02 0.08 -0.11 -0.04 3.06 3.01 1rxmA1 PHE 101 HD2 0.01 -0.04 -0.38 -0.04 7.28 6.82 1rxmA1 PHE 101 HE2 -0.03 0.05 -0.17 -0.04 7.38 7.18 1rxmA1 PHE 101 HZ -0.06 0.02 -0.13 -0.04 7.32 7.12 1rxmA1 GLY 102 H 0.12 0.15 0.21 -0.55 8.43 8.37 1rxmA1 GLY 102 HA2 0.04 0.04 0.39 -0.51 4.01 3.96 1rxmA1 GLY 102 HA3 0.01 0.04 0.52 -0.51 4.01 4.07 1rxmA1 SER 103 H -0.07 0.14 0.19 -0.55 8.46 8.17 1rxmA1 SER 103 HA -0.06 0.20 0.79 -0.75 4.49 4.67 1rxmA1 SER 103 HB2 -0.04 -0.01 0.13 -0.04 3.95 3.99 1rxmA1 SER 103 HB3 -0.04 0.01 0.22 -0.04 3.93 4.08 1rxmA1 VAL 104 H -0.28 0.46 -0.16 -0.55 8.24 7.71 1rxmA1 VAL 104 HA -0.15 0.16 0.98 -0.75 4.13 4.37 1rxmA1 VAL 104 HB -0.90 0.14 0.12 -0.04 2.12 1.44 1rxmA1 VAL 104 HG13 -0.22 -0.01 -0.17 -0.04 0.97 0.53 1rxmA1 VAL 104 HG23 -0.15 -0.04 -0.08 -0.04 0.95 0.65 1rxmA1 GLU 105 H -0.09 0.25 0.15 -0.55 8.60 8.37 1rxmA1 GLU 105 HA -0.05 0.21 0.88 -0.75 4.29 4.58 1rxmA1 GLU 105 HB2 -0.04 0.02 -0.11 -0.04 2.09 1.92 1rxmA1 GLU 105 HB3 -0.03 -0.02 0.09 -0.04 1.99 1.98 1rxmA1 GLU 105 HG2 -0.02 -0.03 -0.32 -0.04 2.34 1.93 1rxmA1 GLU 105 HG3 -0.00 0.02 -0.09 -0.04 2.34 2.22 1rxmA1 TYR 106 H 0.14 0.59 0.24 -0.55 8.29 8.71 1rxmA1 TYR 106 HA 0.00 0.13 0.94 -0.75 4.56 4.88 1rxmA1 TYR 106 HB2 0.07 0.01 -0.00 -0.04 3.06 3.10 1rxmA1 TYR 106 HB3 0.11 0.06 0.20 -0.04 2.98 3.31 1rxmA1 TYR 106 HD2 0.06 -0.04 -0.06 -0.04 7.15 7.08 1rxmA1 TYR 106 HE2 0.05 -0.04 -0.11 -0.04 6.85 6.70 1rxmA1 LYS 107 H -0.38 0.21 0.21 -0.55 8.42 7.91 1rxmA1 LYS 107 HA -0.20 0.39 1.08 -0.75 4.32 4.83 1rxmA1 LYS 107 HB2 -0.15 -0.01 0.05 -0.04 1.87 1.72 1rxmA1 LYS 107 HB3 -0.13 -0.03 -0.04 -0.04 1.79 1.55 1rxmA1 LYS 107 HG2 -0.07 0.05 -0.22 -0.04 1.46 1.19 1rxmA1 LYS 107 HG3 -0.07 0.01 -0.22 -0.04 1.46 1.14 1rxmA1 LYS 107 HD2 -0.06 -0.03 -0.11 -0.04 1.69 1.46 1rxmA1 LYS 107 HD3 -0.04 0.00 -0.10 -0.04 1.68 1.50 1rxmA1 LYS 107 HE2 -0.07 -0.00 -0.06 -0.04 2.99 2.82 1rxmA1 LYS 107 HE3 -0.04 -0.02 -0.06 -0.04 2.99 2.83 1rxmA1 VAL 108 H -0.16 0.36 0.28 -0.55 8.24 8.18 1rxmA1 VAL 108 HA -0.18 0.10 0.76 -0.75 4.13 4.07 1rxmA1 VAL 108 HB -0.30 0.07 -0.21 -0.04 2.12 1.64 1rxmA1 VAL 108 HG13 0.06 0.03 -0.07 -0.04 0.97 0.95 1rxmA1 VAL 108 HG23 0.04 0.05 0.02 -0.04 0.95 1.02 1rxmA1 ALA 109 H -0.04 0.12 0.19 -0.55 8.40 8.12 1rxmA1 ALA 109 HA -0.03 0.21 0.72 -0.75 4.34 4.49 1rxmA1 ALA 109 HB3 -0.01 0.01 0.16 -0.04 1.41 1.52 1rxmA1 LEU 110 H -0.01 0.71 0.26 -0.55 8.37 8.78 1rxmA1 LEU 110 HA 0.02 0.10 0.61 -0.75 4.35 4.32 1rxmA1 LEU 110 HB2 -0.00 -0.03 -0.12 -0.04 1.64 1.45 1rxmA1 LEU 110 HB3 0.01 0.01 0.07 -0.04 1.64 1.68 1rxmA1 LEU 110 HG -0.01 -0.09 -0.42 -0.04 1.64 1.08 1rxmA1 LEU 110 HD13 -0.02 -0.01 -0.25 -0.04 0.93 0.61 1rxmA1 LEU 110 HD23 0.02 -0.01 -0.14 -0.04 0.89 0.72 1rxmA1 ILE 111 H 0.02 0.85 0.33 -0.55 8.25 8.90 1rxmA1 ILE 111 HA 0.01 0.19 0.91 -0.75 4.18 4.54 1rxmA1 ILE 111 HB 0.02 -0.13 -0.16 -0.04 1.89 1.58 1rxmA1 ILE 111 HG12 0.02 0.08 -0.19 -0.04 1.49 1.35 1rxmA1 ILE 111 HG13 0.02 0.01 -0.28 -0.04 1.21 0.93 1rxmA1 ILE 111 HG23 0.01 0.03 -0.17 -0.04 0.93 0.76 1rxmA1 ILE 111 HD13 0.02 -0.01 -0.19 -0.04 0.88 0.66 1rxmA1 ASP 112 H 0.01 0.18 0.09 -0.55 8.40 8.13 1rxmA1 ASP 112 HA 0.01 0.15 0.48 -0.75 4.63 4.52 1rxmA1 ASP 112 HB2 0.01 0.08 0.14 -0.04 2.71 2.90 1rxmA1 ASP 112 HB3 0.01 -0.02 0.19 -0.04 2.70 2.85 1rxmA1 PRO 113 HA 0.01 0.02 0.26 -0.51 4.44 4.22 1rxmA1 PRO 113 HB2 0.03 0.07 -0.10 -0.04 2.28 2.24 1rxmA1 PRO 113 HB3 0.01 0.01 -0.14 -0.04 2.02 1.85 1rxmA1 PRO 113 HG2 0.02 -0.03 0.05 -0.04 2.03 2.03 1rxmA1 PRO 113 HG3 0.02 0.17 0.02 -0.04 2.03 2.20 1rxmA1 PRO 113 HD2 0.01 0.05 0.29 -0.04 3.68 4.00 1rxmA1 PRO 113 HD3 0.01 0.12 0.33 -0.04 3.65 4.07 1rxmA1 SER 114 H 0.02 0.06 -0.37 -0.55 8.46 7.63 1rxmA1 SER 114 HA 0.03 0.11 0.34 -0.75 4.49 4.21 1rxmA1 SER 114 HB2 0.02 0.03 0.07 -0.04 3.95 4.02 1rxmA1 SER 114 HB3 0.02 -0.03 0.05 -0.04 3.93 3.94 1rxmA1 ALA 115 H 0.02 0.77 -0.32 -0.55 8.40 8.32 1rxmA1 ALA 115 HA 0.01 0.07 0.50 -0.75 4.34 4.16 1rxmA1 ALA 115 HB3 0.01 -0.03 0.04 -0.04 1.41 1.39 1rxmA1 ILE 116 H 0.02 0.37 -0.30 -0.55 8.25 7.79 1rxmA1 ILE 116 HA 0.02 0.00 0.55 -0.75 4.18 4.00 1rxmA1 ILE 116 HB 0.02 0.15 -0.01 -0.04 1.89 2.00 1rxmA1 ILE 116 HG12 0.02 -0.03 -0.16 -0.04 1.49 1.28 1rxmA1 ILE 116 HG13 0.01 -0.01 -0.22 -0.04 1.21 0.95 1rxmA1 ILE 116 HG23 0.02 0.01 -0.21 -0.04 0.93 0.71 1rxmA1 ILE 116 HD13 0.01 -0.04 -0.19 -0.04 0.88 0.62 1rxmA1 ARG 117 H 0.02 0.04 0.09 -0.55 8.46 8.06 1rxmA1 ARG 117 HA 0.02 -0.00 0.34 -0.75 4.34 3.94 1rxmA1 ARG 117 HB2 0.02 -0.02 0.13 -0.04 1.90 1.99 1rxmA1 ARG 117 HB3 0.02 -0.06 0.12 -0.04 1.80 1.85 1rxmA1 ARG 117 HG2 0.02 0.19 -0.25 -0.04 1.67 1.60 1rxmA1 ARG 117 HG3 0.02 -0.03 -0.00 -0.04 1.67 1.62 1rxmA1 ARG 117 HD2 0.02 0.01 -0.02 -0.04 3.22 3.19 1rxmA1 ARG 117 HD3 0.02 -0.04 0.02 -0.04 3.22 3.18 1rxmA1 LYS 118 H 0.03 0.04 0.17 -0.55 8.42 8.10 1rxmA1 LYS 118 HA 0.04 -0.02 0.39 -0.75 4.32 3.98 1rxmA1 LYS 118 HB2 0.03 -0.06 0.11 -0.04 1.87 1.91 1rxmA1 LYS 118 HB3 0.03 0.07 0.03 -0.04 1.79 1.88 1rxmA1 LYS 118 HG2 0.03 0.00 0.07 -0.04 1.46 1.53 1rxmA1 LYS 118 HG3 0.02 0.02 0.13 -0.04 1.46 1.59 1rxmA1 LYS 118 HD2 0.02 -0.03 0.03 -0.04 1.69 1.67 1rxmA1 LYS 118 HD3 0.02 -0.00 0.01 -0.04 1.68 1.67 1rxmA1 LYS 118 HE2 0.02 -0.01 0.02 -0.04 2.99 2.98 1rxmA1 LYS 118 HE3 0.02 0.02 0.03 -0.04 2.99 3.02 1rxmA1 GLU 119 H 0.06 -0.01 0.19 -0.55 8.60 8.30 1rxmA1 GLU 119 HA 0.04 0.06 0.46 -0.75 4.29 4.10 1rxmA1 GLU 119 HB2 0.07 0.07 0.11 -0.04 2.09 2.30 1rxmA1 GLU 119 HB3 0.08 -0.04 0.23 -0.04 1.99 2.22 1rxmA1 GLU 119 HG2 0.09 -0.12 0.09 -0.04 2.34 2.36 1rxmA1 GLU 119 HG3 0.09 0.13 -0.12 -0.04 2.34 2.40 1rxmA1 PRO 120 HA 0.03 0.10 0.47 -0.51 4.44 4.53 1rxmA1 PRO 120 HB2 0.02 0.07 -0.01 -0.04 2.28 2.32 1rxmA1 PRO 120 HB3 0.03 0.02 0.04 -0.04 2.02 2.07 1rxmA1 PRO 120 HG2 0.03 0.02 -0.23 -0.04 2.03 1.81 1rxmA1 PRO 120 HG3 0.03 0.01 -0.16 -0.04 2.03 1.86 1rxmA1 PRO 120 HD2 0.04 0.10 0.03 -0.04 3.68 3.81 1rxmA1 PRO 120 HD3 0.03 0.10 0.12 -0.04 3.65 3.86 1rxmA1 ARG 121 H 0.02 0.12 0.08 -0.55 8.46 8.12 1rxmA1 ARG 121 HA 0.02 0.14 0.73 -0.75 4.34 4.48 1rxmA1 ARG 121 HB2 0.01 -0.03 0.02 -0.04 1.90 1.86 1rxmA1 ARG 121 HB3 0.01 0.05 -0.10 -0.04 1.80 1.72 1rxmA1 ARG 121 HG2 0.01 0.03 -0.09 -0.04 1.67 1.58 1rxmA1 ARG 121 HG3 0.02 0.01 -0.13 -0.04 1.67 1.52 1rxmA1 ARG 121 HD2 0.01 -0.01 -0.04 -0.04 3.22 3.13 1rxmA1 ARG 121 HD3 0.00 0.00 -0.06 -0.04 3.22 3.13 1rxmA1 ILE 122 H 0.02 0.11 0.05 -0.55 8.25 7.88 1rxmA1 ILE 122 HA 0.02 0.07 0.35 -0.75 4.18 3.87 1rxmA1 ILE 122 HB 0.00 -0.05 0.13 -0.04 1.89 1.93 1rxmA1 ILE 122 HG12 0.06 0.02 -0.05 -0.04 1.49 1.49 1rxmA1 ILE 122 HG13 0.06 -0.02 0.02 -0.04 1.21 1.23 1rxmA1 ILE 122 HG23 0.01 0.04 -0.12 -0.04 0.93 0.82 1rxmA1 ILE 122 HD13 0.06 -0.01 -0.03 -0.04 0.88 0.86 1rxmA1 PRO 123 HA 0.01 0.03 0.27 -0.51 4.44 4.24 1rxmA1 PRO 123 HB2 0.02 -0.02 -0.12 -0.04 2.28 2.13 1rxmA1 PRO 123 HB3 0.02 0.05 0.05 -0.04 2.02 2.10 1rxmA1 PRO 123 HG2 0.01 -0.02 -0.13 -0.04 2.03 1.85 1rxmA1 PRO 123 HG3 0.02 0.03 -0.05 -0.04 2.03 1.98 1rxmA1 PRO 123 HD2 0.01 0.00 0.12 -0.04 3.68 3.78 1rxmA1 PRO 123 HD3 0.02 0.25 0.20 -0.04 3.65 4.08 1rxmA1 GLU 124 H 0.02 0.20 0.00 -0.55 8.60 8.27 1rxmA1 GLU 124 HA -0.01 0.17 0.74 -0.75 4.29 4.43 1rxmA1 GLU 124 HB2 0.01 -0.02 0.18 -0.04 2.09 2.22 1rxmA1 GLU 124 HB3 -0.00 0.01 0.02 -0.04 1.99 1.98 1rxmA1 GLU 124 HG2 -0.00 0.13 -0.18 -0.04 2.34 2.24 1rxmA1 GLU 124 HG3 0.01 -0.06 -0.06 -0.04 2.34 2.19 1rxmA1 LEU 125 H -0.02 0.25 -0.12 -0.55 8.37 7.94 1rxmA1 LEU 125 HA 0.06 0.18 0.92 -0.75 4.35 4.75 1rxmA1 LEU 125 HB2 -0.00 -0.01 0.00 -0.04 1.64 1.59 1rxmA1 LEU 125 HB3 0.07 0.05 -0.16 -0.04 1.64 1.55 1rxmA1 LEU 125 HG 0.05 -0.11 -0.38 -0.04 1.64 1.15 1rxmA1 LEU 125 HD13 0.06 0.02 -0.19 -0.04 0.93 0.78 1rxmA1 LEU 125 HD23 0.18 0.04 -0.10 -0.04 0.89 0.97 1rxmA1 GLU 126 H -0.01 0.24 0.02 -0.55 8.60 8.31 1rxmA1 GLU 126 HA -0.05 0.11 0.68 -0.75 4.29 4.27 1rxmA1 GLU 126 HB2 -0.03 -0.01 -0.02 -0.04 2.09 1.99 1rxmA1 GLU 126 HB3 -0.04 -0.01 0.14 -0.04 1.99 2.05 1rxmA1 GLU 126 HG2 -0.04 0.02 -0.18 -0.04 2.34 2.09 1rxmA1 GLU 126 HG3 -0.04 0.02 -0.02 -0.04 2.34 2.27 1rxmA1 LEU 127 H -0.04 0.23 0.04 -0.55 8.37 8.05 1rxmA1 LEU 127 HA -0.06 0.19 0.86 -0.75 4.35 4.59 1rxmA1 LEU 127 HB2 0.06 -0.01 -0.20 -0.04 1.64 1.45 1rxmA1 LEU 127 HB3 0.05 0.07 -0.37 -0.04 1.64 1.34 1rxmA1 LEU 127 HG 0.00 -0.09 -0.75 -0.04 1.64 0.76 1rxmA1 LEU 127 HD13 0.11 -0.00 -0.30 -0.04 0.93 0.70 1rxmA1 LEU 127 HD23 0.01 0.04 -0.26 -0.04 0.89 0.64 1rxmA1 PRO 128 HA -0.02 0.06 0.48 -0.51 4.44 4.45 1rxmA1 PRO 128 HB2 0.02 -0.02 0.09 -0.04 2.28 2.33 1rxmA1 PRO 128 HB3 -0.01 -0.06 0.12 -0.04 2.02 2.03 1rxmA1 PRO 128 HG2 -0.02 0.06 0.20 -0.04 2.03 2.22 1rxmA1 PRO 128 HG3 -0.04 0.02 0.10 -0.04 2.03 2.07 1rxmA1 PRO 128 HD2 0.00 0.18 0.34 -0.04 3.68 4.17 1rxmA1 PRO 128 HD3 -0.07 0.15 0.26 -0.04 3.65 3.95 1rxmA1 ALA 129 H 0.05 0.34 -0.00 -0.55 8.40 8.23 1rxmA1 ALA 129 HA -0.03 -0.12 0.44 -0.75 4.34 3.88 1rxmA1 ALA 129 HB3 0.11 0.03 -0.17 -0.04 1.41 1.34 1rxmA1 LYS 130 H -0.06 0.01 0.15 -0.55 8.42 7.96 1rxmA1 LYS 130 HA -0.11 0.36 0.92 -0.75 4.32 4.74 1rxmA1 LYS 130 HB2 0.01 0.15 -0.09 -0.04 1.87 1.89 1rxmA1 LYS 130 HB3 -0.05 -0.17 0.15 -0.04 1.79 1.68 1rxmA1 LYS 130 HG2 -0.09 0.07 -0.03 -0.04 1.46 1.37 1rxmA1 LYS 130 HG3 0.04 0.01 -0.05 -0.04 1.46 1.42 1rxmA1 LYS 130 HD2 -0.05 -0.11 -0.24 -0.04 1.69 1.24 1rxmA1 LYS 130 HD3 -0.16 0.04 -0.38 -0.04 1.68 1.14 1rxmA1 LYS 130 HE2 -0.07 -0.03 -0.16 -0.04 2.99 2.69 1rxmA1 LYS 130 HE3 -0.05 0.04 -0.12 -0.04 2.99 2.81 1rxmA1 ILE 131 H -0.23 0.82 0.32 -0.55 8.25 8.60 1rxmA1 ILE 131 HA 0.04 0.27 1.18 -0.75 4.18 4.91 1rxmA1 ILE 131 HB -0.53 -0.05 0.06 -0.04 1.89 1.32 1rxmA1 ILE 131 HG12 -0.51 0.01 -0.11 -0.04 1.49 0.83 1rxmA1 ILE 131 HG13 0.24 0.01 -0.32 -0.04 1.21 1.09 1rxmA1 ILE 131 HG23 -0.33 -0.00 -0.08 -0.04 0.93 0.48 1rxmA1 ILE 131 HD13 -0.17 0.01 -0.29 -0.04 0.88 0.40 1rxmA1 VAL 132 H -0.05 0.54 0.31 -0.55 8.24 8.49 1rxmA1 VAL 132 HA -0.17 0.40 1.26 -0.75 4.13 4.87 1rxmA1 VAL 132 HB -0.04 -0.12 0.21 -0.04 2.12 2.12 1rxmA1 VAL 132 HG13 -0.07 0.01 -0.11 -0.04 0.97 0.76 1rxmA1 VAL 132 HG23 -0.09 0.01 -0.17 -0.04 0.95 0.66 1rxmA1 MET 133 H -0.14 0.65 0.33 -0.55 8.47 8.75 1rxmA1 MET 133 HA -0.02 0.14 0.95 -0.75 4.52 4.83 1rxmA1 MET 133 HB2 0.06 -0.08 0.16 -0.04 2.15 2.25 1rxmA1 MET 133 HB3 -0.01 0.02 -0.13 -0.04 2.03 1.88 1rxmA1 MET 133 HG2 -0.15 0.06 -0.12 -0.04 2.63 2.37 1rxmA1 MET 133 HG3 -0.02 0.01 -0.40 -0.04 2.56 2.12 1rxmA1 MET 133 HE3 0.18 0.02 -0.11 -0.04 2.10 2.15 1rxmA1 ASP 134 H 0.04 0.17 0.19 -0.55 8.40 8.25 1rxmA1 ASP 134 HA 0.02 0.29 0.77 -0.75 4.63 4.95 1rxmA1 ASP 134 HB2 0.03 0.15 0.15 -0.04 2.71 3.00 1rxmA1 ASP 134 HB3 0.06 -0.02 0.24 -0.04 2.70 2.94 1rxmA1 ALA 135 H 0.06 0.87 0.31 -0.55 8.40 9.09 1rxmA1 ALA 135 HA 0.15 0.03 0.24 -0.75 4.34 4.00 1rxmA1 ALA 135 HB3 0.28 0.05 -0.09 -0.04 1.41 1.61 1rxmA1 GLY 136 H 0.09 0.08 -0.39 -0.55 8.43 7.67 1rxmA1 GLY 136 HA2 0.08 0.13 0.18 -0.51 4.01 3.88 1rxmA1 GLY 136 HA3 0.06 -0.03 0.13 -0.51 4.01 3.66 1rxmA1 GLU 137 H 0.08 0.14 -0.21 -0.55 8.60 8.06 1rxmA1 GLU 137 HA 0.03 0.07 0.40 -0.75 4.29 4.04 1rxmA1 GLU 137 HB2 0.10 0.10 0.18 -0.04 2.09 2.43 1rxmA1 GLU 137 HB3 0.13 0.02 -0.04 -0.04 1.99 2.05 1rxmA1 GLU 137 HG2 0.08 -0.06 0.07 -0.04 2.34 2.38 1rxmA1 GLU 137 HG3 0.13 0.05 0.05 -0.04 2.34 2.53 1rxmA1 PHE 138 H 0.17 0.40 -0.16 -0.55 8.34 8.19 1rxmA1 PHE 138 HA -0.27 -0.02 0.26 -0.75 4.62 3.84 1rxmA1 PHE 138 HB2 -0.05 -0.03 -0.05 -0.04 3.15 2.98 1rxmA1 PHE 138 HB3 0.04 0.17 0.04 -0.04 3.06 3.27 1rxmA1 PHE 138 HD2 0.09 0.02 -0.16 -0.04 7.28 7.19 1rxmA1 PHE 138 HE2 0.09 0.03 -0.14 -0.04 7.38 7.33 1rxmA1 PHE 138 HZ 0.39 -0.00 -0.13 -0.04 7.32 7.54 1rxmA1 LYS 139 H 0.17 0.65 -0.29 -0.55 8.42 8.39 1rxmA1 LYS 139 HA -0.04 -0.00 0.30 -0.75 4.32 3.82 1rxmA1 LYS 139 HB2 0.14 0.09 0.04 -0.04 1.87 2.09 1rxmA1 LYS 139 HB3 0.04 0.09 0.08 -0.04 1.79 1.96 1rxmA1 LYS 139 HG2 0.00 -0.06 -0.13 -0.04 1.46 1.24 1rxmA1 LYS 139 HG3 0.04 -0.04 0.01 -0.04 1.46 1.42 1rxmA1 LYS 139 HD2 0.06 0.10 -0.03 -0.04 1.69 1.79 1rxmA1 LYS 139 HD3 0.03 -0.15 0.00 -0.04 1.68 1.52 1rxmA1 LYS 139 HE2 0.00 -0.13 -0.06 -0.04 2.99 2.76 1rxmA1 LYS 139 HE3 0.01 0.03 -0.22 -0.04 2.99 2.77 1rxmA1 LYS 140 H -0.05 0.50 -0.16 -0.55 8.42 8.15 1rxmA1 LYS 140 HA -0.05 0.02 0.44 -0.75 4.32 3.98 1rxmA1 LYS 140 HB2 -0.05 0.10 0.16 -0.04 1.87 2.04 1rxmA1 LYS 140 HB3 -0.02 -0.06 0.02 -0.04 1.79 1.69 1rxmA1 LYS 140 HG2 -0.01 -0.03 0.02 -0.04 1.46 1.41 1rxmA1 LYS 140 HG3 -0.00 0.20 0.09 -0.04 1.46 1.71 1rxmA1 LYS 140 HD2 0.02 -0.04 -0.01 -0.04 1.69 1.62 1rxmA1 LYS 140 HD3 0.02 -0.01 -0.01 -0.04 1.68 1.64 1rxmA1 LYS 140 HE2 0.01 0.01 -0.03 -0.04 2.99 2.95 1rxmA1 LYS 140 HE3 0.02 -0.04 -0.14 -0.04 2.99 2.79 1rxmA1 ALA 141 H -0.31 0.59 -0.09 -0.55 8.40 8.04 1rxmA1 ALA 141 HA -0.18 -0.00 0.39 -0.75 4.34 3.79 1rxmA1 ALA 141 HB3 -0.84 0.01 0.04 -0.04 1.41 0.59 1rxmA1 ILE 142 H -0.40 0.67 -0.14 -0.55 8.25 7.84 1rxmA1 ILE 142 HA -0.16 -0.04 0.27 -0.75 4.18 3.49 1rxmA1 ILE 142 HB -0.25 0.17 0.01 -0.04 1.89 1.78 1rxmA1 ILE 142 HG12 -1.10 0.19 -0.07 -0.04 1.49 0.47 1rxmA1 ILE 142 HG13 -0.54 -0.01 -0.16 -0.04 1.21 0.46 1rxmA1 ILE 142 HG23 -0.09 -0.03 -0.26 -0.04 0.93 0.51 1rxmA1 ILE 142 HD13 -0.12 -0.03 -0.14 -0.04 0.88 0.54 1rxmA1 ALA 143 H -0.12 0.49 -0.25 -0.55 8.40 7.97 1rxmA1 ALA 143 HA -0.06 0.01 0.34 -0.75 4.34 3.89 1rxmA1 ALA 143 HB3 -0.05 0.03 0.07 -0.04 1.41 1.42 1rxmA1 ALA 144 H -0.06 0.58 -0.16 -0.55 8.40 8.21 1rxmA1 ALA 144 HA -0.02 0.02 0.38 -0.75 4.34 3.97 1rxmA1 ALA 144 HB3 -0.01 0.01 0.09 -0.04 1.41 1.45 1rxmA1 ALA 145 H -0.04 0.69 -0.08 -0.55 8.40 8.42 1rxmA1 ALA 145 HA -0.00 -0.07 0.27 -0.75 4.34 3.79 1rxmA1 ALA 145 HB3 -0.01 0.01 -0.04 -0.04 1.41 1.33 1rxmA1 ASP 146 H -0.04 0.68 -0.34 -0.55 8.40 8.16 1rxmA1 ASP 146 HA -0.02 0.01 0.31 -0.75 4.63 4.18 1rxmA1 ASP 146 HB2 -0.04 -0.04 0.04 -0.04 2.71 2.63 1rxmA1 ASP 146 HB3 -0.04 0.20 0.09 -0.04 2.70 2.91 1rxmA1 LYS 147 H -0.02 0.62 -0.52 -0.55 8.42 7.95 1rxmA1 LYS 147 HA -0.01 0.07 0.62 -0.75 4.32 4.25 1rxmA1 LYS 147 HB2 -0.01 0.13 0.08 -0.04 1.87 2.03 1rxmA1 LYS 147 HB3 -0.01 -0.10 0.10 -0.04 1.79 1.74 1rxmA1 LYS 147 HG2 -0.01 -0.07 -0.01 -0.04 1.46 1.33 1rxmA1 LYS 147 HG3 -0.02 0.16 -0.01 -0.04 1.46 1.56 1rxmA1 LYS 147 HD2 -0.01 0.01 0.02 -0.04 1.69 1.67 1rxmA1 LYS 147 HD3 -0.01 -0.07 0.00 -0.04 1.68 1.57 1rxmA1 LYS 147 HE2 -0.02 0.05 -0.08 -0.04 2.99 2.91 1rxmA1 LYS 147 HE3 -0.01 -0.06 -0.04 -0.04 2.99 2.84 1rxmA1 ILE 148 H -0.01 0.66 -0.14 -0.55 8.25 8.22 1rxmA1 ILE 148 HA -0.00 0.15 0.93 -0.75 4.18 4.50 1rxmA1 ILE 148 HB 0.00 0.08 0.07 -0.04 1.89 2.00 1rxmA1 ILE 148 HG12 0.00 -0.11 -0.28 -0.04 1.49 1.06 1rxmA1 ILE 148 HG13 -0.00 0.01 -0.22 -0.04 1.21 0.96 1rxmA1 ILE 148 HG23 0.00 -0.02 -0.47 -0.04 0.93 0.40 1rxmA1 ILE 148 HD13 -0.00 -0.06 -0.26 -0.04 0.88 0.52 1rxmA1 SER 149 H -0.00 0.39 0.15 -0.55 8.46 8.46 1rxmA1 SER 149 HA -0.00 0.23 0.95 -0.75 4.49 4.91 1rxmA1 SER 149 HB2 0.00 0.28 0.18 -0.04 3.95 4.37 1rxmA1 SER 149 HB3 -0.00 -0.22 0.32 -0.04 3.93 3.98 1rxmA1 ASP 150 H -0.00 0.17 0.23 -0.55 8.40 8.25 1rxmA1 ASP 150 HA -0.01 0.20 0.74 -0.75 4.63 4.81 1rxmA1 ASP 150 HB2 -0.01 -0.03 0.17 -0.04 2.71 2.81 1rxmA1 ASP 150 HB3 -0.01 0.07 0.08 -0.04 2.70 2.80 1rxmA1 GLN 151 H -0.00 0.10 0.08 -0.55 8.47 8.10 1rxmA1 GLN 151 HA 0.01 0.12 1.03 -0.75 4.36 4.77 1rxmA1 GLN 151 HB2 -0.03 0.07 0.05 -0.04 2.15 2.20 1rxmA1 GLN 151 HB3 -0.01 -0.01 -0.08 -0.04 2.02 1.88 1rxmA1 GLN 151 HG2 -0.01 -0.15 0.06 -0.04 2.40 2.25 1rxmA1 GLN 151 HG3 -0.01 0.03 -0.02 -0.04 2.39 2.35 1rxmA1 GLN 151 HE21 -0.02 0.02 -0.06 -0.04 6.97 6.87 1rxmA1 GLN 151 HE22 -0.02 0.01 -0.03 -0.04 7.69 7.61 1rxmA1 VAL 152 H 0.02 0.55 0.36 -0.55 8.24 8.63 1rxmA1 VAL 152 HA 0.05 0.29 1.04 -0.75 4.13 4.75 1rxmA1 VAL 152 HB 0.19 -0.01 0.02 -0.04 2.12 2.28 1rxmA1 VAL 152 HG13 0.05 -0.01 -0.29 -0.04 0.97 0.68 1rxmA1 VAL 152 HG23 0.13 -0.03 -0.17 -0.04 0.95 0.84 1rxmA1 ILE 153 H 0.10 0.57 0.41 -0.55 8.25 8.79 1rxmA1 ILE 153 HA 0.04 0.29 1.30 -0.75 4.18 5.05 1rxmA1 ILE 153 HB 0.05 -0.04 0.13 -0.04 1.89 2.00 1rxmA1 ILE 153 HG12 -0.04 0.03 -0.08 -0.04 1.49 1.37 1rxmA1 ILE 153 HG13 -0.00 -0.06 -0.20 -0.04 1.21 0.91 1rxmA1 ILE 153 HG23 0.07 0.00 -0.25 -0.04 0.93 0.72 1rxmA1 ILE 153 HD13 -0.00 -0.00 -0.09 -0.04 0.88 0.75 1rxmA1 PHE 154 H 0.33 0.58 0.34 -0.55 8.34 9.03 1rxmA1 PHE 154 HA 0.12 0.24 0.93 -0.75 4.62 5.16 1rxmA1 PHE 154 HB2 0.51 -0.02 0.17 -0.04 3.15 3.77 1rxmA1 PHE 154 HB3 0.48 0.00 -0.04 -0.04 3.06 3.46 1rxmA1 PHE 154 HD2 0.23 0.01 -0.28 -0.04 7.28 7.19 1rxmA1 PHE 154 HE2 0.14 -0.01 -0.16 -0.04 7.38 7.31 1rxmA1 PHE 154 HZ 0.46 -0.00 -0.14 -0.04 7.32 7.59 1rxmA1 ARG 155 H 0.03 0.78 0.38 -0.55 8.46 9.09 1rxmA1 ARG 155 HA 0.16 0.30 1.11 -0.75 4.34 5.16 1rxmA1 ARG 155 HB2 0.05 -0.04 -0.09 -0.04 1.90 1.78 1rxmA1 ARG 155 HB3 -0.02 -0.05 0.04 -0.04 1.80 1.73 1rxmA1 ARG 155 HG2 0.05 -0.01 -0.07 -0.04 1.67 1.60 1rxmA1 ARG 155 HG3 0.05 0.03 0.07 -0.04 1.67 1.79 1rxmA1 ARG 155 HD2 -0.04 -0.02 -0.11 -0.04 3.22 3.01 1rxmA1 ARG 155 HD3 -0.00 -0.02 -0.08 -0.04 3.22 3.08 1rxmA1 SER 156 H 0.15 0.56 0.37 -0.55 8.46 9.00 1rxmA1 SER 156 HA 0.25 0.26 0.88 -0.75 4.49 5.14 1rxmA1 SER 156 HB2 0.49 -0.02 -0.17 -0.04 3.95 4.21 1rxmA1 SER 156 HB3 0.26 -0.07 -0.08 -0.04 3.93 4.00 1rxmA1 ASP 157 H 0.28 0.45 0.30 -0.55 8.40 8.88 1rxmA1 ASP 157 HA 0.08 0.26 0.24 -0.75 4.63 4.46 1rxmA1 ASP 157 HB2 0.06 -0.07 0.21 -0.04 2.71 2.86 1rxmA1 ASP 157 HB3 0.07 0.12 -0.02 -0.04 2.70 2.84 1rxmA1 LYS 158 H 0.06 0.16 0.15 -0.55 8.42 8.24 1rxmA1 LYS 158 HA 0.09 0.10 0.43 -0.75 4.32 4.20 1rxmA1 LYS 158 HB2 0.05 -0.03 0.09 -0.04 1.87 1.94 1rxmA1 LYS 158 HB3 0.05 0.02 0.10 -0.04 1.79 1.92 1rxmA1 LYS 158 HG2 0.02 -0.02 0.13 -0.04 1.46 1.55 1rxmA1 LYS 158 HG3 0.02 0.00 0.06 -0.04 1.46 1.50 1rxmA1 LYS 158 HD2 -0.01 -0.03 0.05 -0.04 1.69 1.66 1rxmA1 LYS 158 HD3 -0.03 0.07 0.05 -0.04 1.68 1.73 1rxmA1 LYS 158 HE2 -0.03 0.03 0.04 -0.04 2.99 2.99 1rxmA1 LYS 158 HE3 -0.01 -0.05 0.03 -0.04 2.99 2.91 1rxmA1 GLU 159 H 0.12 0.01 -0.32 -0.55 8.60 7.87 1rxmA1 GLU 159 HA 0.12 0.08 0.46 -0.75 4.29 4.19 1rxmA1 GLU 159 HB2 0.08 0.01 -0.06 -0.04 2.09 2.09 1rxmA1 GLU 159 HB3 0.13 0.02 -0.03 -0.04 1.99 2.06 1rxmA1 GLU 159 HG2 0.06 -0.08 -0.00 -0.04 2.34 2.28 1rxmA1 GLU 159 HG3 0.04 0.03 -0.04 -0.04 2.34 2.33 1rxmA1 GLY 160 H 0.28 0.24 -0.13 -0.55 8.43 8.28 1rxmA1 GLY 160 HA2 -0.17 -0.05 0.30 -0.51 4.01 3.58 1rxmA1 GLY 160 HA3 0.06 0.25 0.87 -0.51 4.01 4.68 1rxmA1 PHE 161 H -0.10 0.58 0.36 -0.55 8.34 8.62 1rxmA1 PHE 161 HA 0.03 0.29 1.08 -0.75 4.62 5.26 1rxmA1 PHE 161 HB2 -0.18 -0.04 0.00 -0.04 3.15 2.89 1rxmA1 PHE 161 HB3 -0.18 -0.03 0.11 -0.04 3.06 2.91 1rxmA1 PHE 161 HD2 0.10 0.02 -0.09 -0.04 7.28 7.27 1rxmA1 PHE 161 HE2 -0.01 -0.03 -0.17 -0.04 7.38 7.13 1rxmA1 PHE 161 HZ -0.79 -0.01 -0.15 -0.04 7.32 6.32 1rxmA1 ARG 162 H -0.52 0.67 0.39 -0.55 8.46 8.43 1rxmA1 ARG 162 HA -0.37 0.22 0.95 -0.75 4.34 4.39 1rxmA1 ARG 162 HB2 -0.20 -0.07 0.01 -0.04 1.90 1.60 1rxmA1 ARG 162 HB3 -0.21 0.05 0.01 -0.04 1.80 1.61 1rxmA1 ARG 162 HG2 -0.63 0.06 -0.05 -0.04 1.67 1.02 1rxmA1 ARG 162 HG3 -0.39 -0.10 -0.76 -0.04 1.67 0.38 1rxmA1 ARG 162 HD2 -0.36 0.02 -0.13 -0.04 3.22 2.70 1rxmA1 ARG 162 HD3 -0.95 -0.03 -0.20 -0.04 3.22 2.00 1rxmA1 ILE 163 H -0.05 0.46 0.32 -0.55 8.25 8.43 1rxmA1 ILE 163 HA 0.07 0.34 1.01 -0.75 4.18 4.85 1rxmA1 ILE 163 HB 0.06 -0.08 0.09 -0.04 1.89 1.92 1rxmA1 ILE 163 HG12 -0.41 0.08 -0.13 -0.04 1.49 0.99 1rxmA1 ILE 163 HG13 -0.28 -0.07 -0.26 -0.04 1.21 0.56 1rxmA1 ILE 163 HG23 0.19 0.01 -0.16 -0.04 0.93 0.92 1rxmA1 ILE 163 HD13 -0.12 -0.01 -0.13 -0.04 0.88 0.58 1rxmA1 GLU 164 H 0.11 0.42 0.37 -0.55 8.60 8.95 1rxmA1 GLU 164 HA 0.03 0.27 1.08 -0.75 4.29 4.92 1rxmA1 GLU 164 HB2 0.01 0.04 0.05 -0.04 2.09 2.15 1rxmA1 GLU 164 HB3 -0.01 0.02 0.03 -0.04 1.99 1.99 1rxmA1 GLU 164 HG2 0.02 0.06 -0.09 -0.04 2.34 2.29 1rxmA1 GLU 164 HG3 0.04 -0.11 0.10 -0.04 2.34 2.33 1rxmA1 ALA 165 H 0.02 0.66 0.44 -0.55 8.40 8.98 1rxmA1 ALA 165 HA 0.02 0.17 0.94 -0.75 4.34 4.72 1rxmA1 ALA 165 HB3 0.02 -0.01 0.06 -0.04 1.41 1.44 1rxmA1 LYS 166 H 0.00 0.24 0.20 -0.55 8.42 8.31 1rxmA1 LYS 166 HA 0.00 0.14 1.18 -0.75 4.32 4.89 1rxmA1 LYS 166 HB2 -0.00 -0.06 0.09 -0.04 1.87 1.86 1rxmA1 LYS 166 HB3 -0.00 0.16 0.02 -0.04 1.79 1.93 1rxmA1 LYS 166 HG2 -0.00 0.03 -0.04 -0.04 1.46 1.41 1rxmA1 LYS 166 HG3 0.00 0.06 -0.37 -0.04 1.46 1.12 1rxmA1 LYS 166 HD2 0.00 -0.05 -0.13 -0.04 1.69 1.47 1rxmA1 LYS 166 HD3 -0.00 0.02 -0.08 -0.04 1.68 1.58 1rxmA1 LYS 166 HE2 -0.00 0.02 -0.10 -0.04 2.99 2.87 1rxmA1 LYS 166 HE3 0.00 -0.03 -0.18 -0.04 2.99 2.74 1rxmA1 GLY 167 H -0.00 0.71 0.43 -0.55 8.43 9.02 1rxmA1 GLY 167 HA2 -0.00 0.21 0.89 -0.51 4.01 4.60 1rxmA1 GLY 167 HA3 -0.00 -0.02 0.44 -0.51 4.01 3.92 1rxmA1 ASP 168 H -0.00 0.17 0.21 -0.55 8.40 8.23 1rxmA1 ASP 168 HA -0.00 0.21 0.72 -0.75 4.63 4.80 1rxmA1 ASP 168 HB2 -0.00 -0.02 0.16 -0.04 2.71 2.81 1rxmA1 ASP 168 HB3 -0.00 0.02 0.10 -0.04 2.70 2.78 1rxmA1 VAL 169 H -0.00 -0.13 -0.07 -0.55 8.24 7.49 1rxmA1 VAL 169 HA -0.00 0.22 0.86 -0.75 4.13 4.46 1rxmA1 VAL 169 HB -0.00 -0.04 0.03 -0.04 2.12 2.07 1rxmA1 VAL 169 HG13 -0.00 0.00 -0.06 -0.04 0.97 0.87 1rxmA1 VAL 169 HG23 -0.00 0.00 -0.12 -0.04 0.95 0.79 1rxmA1 ASP 170 H -0.00 -0.05 0.06 -0.55 8.40 7.87 1rxmA1 ASP 170 HA -0.00 0.18 0.64 -0.75 4.63 4.70 1rxmA1 ASP 170 HB2 0.00 0.03 0.13 -0.04 2.71 2.84 1rxmA1 ASP 170 HB3 -0.00 0.12 -0.13 -0.04 2.70 2.65 1rxmA1 SER 171 H 0.00 0.33 0.24 -0.55 8.46 8.49 1rxmA1 SER 171 HA 0.00 0.09 0.69 -0.75 4.49 4.52 1rxmA1 SER 171 HB2 0.00 0.17 0.26 -0.04 3.95 4.34 1rxmA1 SER 171 HB3 0.00 0.02 -0.08 -0.04 3.93 3.84 1rxmA1 ILE 172 H 0.01 0.58 0.38 -0.55 8.25 8.68 1rxmA1 ILE 172 HA 0.01 0.16 0.84 -0.75 4.18 4.44 1rxmA1 ILE 172 HB 0.01 0.04 -0.23 -0.04 1.89 1.67 1rxmA1 ILE 172 HG12 0.04 -0.01 -0.12 -0.04 1.49 1.36 1rxmA1 ILE 172 HG13 0.02 0.03 0.10 -0.04 1.21 1.32 1rxmA1 ILE 172 HG23 0.02 -0.01 -0.15 -0.04 0.93 0.75 1rxmA1 ILE 172 HD13 0.02 -0.00 -0.16 -0.04 0.88 0.69 1rxmA1 VAL 173 H 0.03 0.25 0.17 -0.55 8.24 8.14 1rxmA1 VAL 173 HA 0.03 0.25 1.06 -0.75 4.13 4.71 1rxmA1 VAL 173 HB -0.00 -0.04 0.04 -0.04 2.12 2.08 1rxmA1 VAL 173 HG13 -0.05 -0.01 -0.22 -0.04 0.97 0.64 1rxmA1 VAL 173 HG23 -0.01 -0.02 -0.18 -0.04 0.95 0.70 1rxmA1 PHE 174 H 0.12 0.87 0.44 -0.55 8.34 9.21 1rxmA1 PHE 174 HA -0.01 0.13 0.86 -0.75 4.62 4.85 1rxmA1 PHE 174 HB2 -0.04 0.01 0.06 -0.04 3.15 3.15 1rxmA1 PHE 174 HB3 -0.09 -0.06 0.21 -0.04 3.06 3.08 1rxmA1 PHE 174 HD2 -0.09 -0.02 -0.09 -0.04 7.28 7.04 1rxmA1 PHE 174 HE2 0.09 -0.01 -0.13 -0.04 7.38 7.29 1rxmA1 PHE 174 HZ 0.06 -0.04 -0.14 -0.04 7.32 7.16 1rxmA1 HIS 175 H -0.74 0.24 0.20 -0.55 8.41 7.57 1rxmA1 HIS 175 HA -0.45 0.33 0.89 -0.75 4.63 4.65 1rxmA1 HIS 175 HB2 -0.19 0.03 -0.33 -0.04 3.26 2.73 1rxmA1 HIS 175 HB3 -0.23 -0.03 -0.05 -0.04 3.20 2.85 1rxmA1 HIS 175 HD2 -0.09 -0.02 -0.13 -0.04 6.97 6.69 1rxmA1 HIS 175 HE1 -0.07 0.05 -0.48 -0.04 7.75 7.20 1rxmA1 MET 176 H 0.07 0.61 0.31 -0.55 8.47 8.91 1rxmA1 MET 176 HA -0.35 0.09 0.71 -0.75 4.52 4.22 1rxmA1 MET 176 HB2 -0.05 -0.04 0.02 -0.04 2.15 2.04 1rxmA1 MET 176 HB3 -0.12 0.03 0.02 -0.04 2.03 1.92 1rxmA1 MET 176 HG2 -0.28 0.16 0.08 -0.04 2.63 2.56 1rxmA1 MET 176 HG3 -0.59 -0.08 -0.39 -0.04 2.56 1.47 1rxmA1 MET 176 HE3 0.09 0.00 0.01 -0.04 2.10 2.17 1rxmA1 THR 177 H -0.24 0.09 0.20 -0.55 8.28 7.78 1rxmA1 THR 177 HA -0.16 0.31 0.91 -0.75 4.39 4.70 1rxmA1 THR 177 HB -0.05 0.05 0.25 -0.04 4.32 4.54 1rxmA1 THR 177 HG23 -0.24 0.06 0.05 -0.04 1.22 1.05 1rxmA1 GLU 178 H 0.04 0.28 0.17 -0.55 8.60 8.53 1rxmA1 GLU 178 HA 0.04 0.05 0.34 -0.75 4.29 3.96 1rxmA1 GLU 178 HB2 0.33 0.03 0.12 -0.04 2.09 2.53 1rxmA1 GLU 178 HB3 0.10 -0.01 0.09 -0.04 1.99 2.13 1rxmA1 GLU 178 HG2 0.08 0.07 -0.13 -0.04 2.34 2.32 1rxmA1 GLU 178 HG3 0.21 -0.05 0.03 -0.04 2.34 2.49 1rxmA1 THR 179 H -0.02 0.01 -0.18 -0.55 8.28 7.55 1rxmA1 THR 179 HA -0.00 0.11 0.33 -0.75 4.39 4.08 1rxmA1 THR 179 HB -0.04 -0.09 0.03 -0.04 4.32 4.18 1rxmA1 THR 179 HG23 -0.02 0.02 -0.05 -0.04 1.22 1.12 1rxmA1 GLU 180 H -0.07 0.02 -0.37 -0.55 8.60 7.63 1rxmA1 GLU 180 HA -0.03 0.15 0.69 -0.75 4.29 4.35 1rxmA1 GLU 180 HB2 -0.10 -0.05 0.14 -0.04 2.09 2.03 1rxmA1 GLU 180 HB3 -0.05 -0.01 0.09 -0.04 1.99 1.98 1rxmA1 GLU 180 HG2 -0.06 0.06 0.01 -0.04 2.34 2.31 1rxmA1 GLU 180 HG3 -0.08 -0.10 -0.06 -0.04 2.34 2.06 1rxmA1 LEU 181 H -0.07 0.29 -0.05 -0.55 8.37 8.00 1rxmA1 LEU 181 HA -0.02 -0.05 0.55 -0.75 4.35 4.08 1rxmA1 LEU 181 HB2 -0.03 0.02 -0.08 -0.04 1.64 1.50 1rxmA1 LEU 181 HB3 -0.04 0.02 0.10 -0.04 1.64 1.69 1rxmA1 LEU 181 HG -0.17 0.14 -0.12 -0.04 1.64 1.45 1rxmA1 LEU 181 HD13 -0.62 -0.03 -0.12 -0.04 0.93 0.11 1rxmA1 LEU 181 HD23 -0.01 -0.02 -0.08 -0.04 0.89 0.73 1rxmA1 ILE 182 H -0.01 0.45 0.45 -0.55 8.25 8.59 1rxmA1 ILE 182 HA 0.00 0.12 0.59 -0.75 4.18 4.14 1rxmA1 ILE 182 HB -0.02 0.08 0.08 -0.04 1.89 1.99 1rxmA1 ILE 182 HG12 -0.00 0.04 0.03 -0.04 1.49 1.52 1rxmA1 ILE 182 HG13 -0.00 -0.05 0.08 -0.04 1.21 1.20 1rxmA1 ILE 182 HG23 -0.01 -0.01 -0.08 -0.04 0.93 0.79 1rxmA1 ILE 182 HD13 -0.01 -0.03 -0.11 -0.04 0.88 0.69 1rxmA1 GLU 183 H 0.01 0.28 0.23 -0.55 8.60 8.58 1rxmA1 GLU 183 HA 0.04 0.18 0.62 -0.75 4.29 4.37 1rxmA1 GLU 183 HB2 -0.00 0.08 -0.15 -0.04 2.09 1.98 1rxmA1 GLU 183 HB3 -0.01 -0.10 0.00 -0.04 1.99 1.84 1rxmA1 GLU 183 HG2 0.01 -0.04 -0.12 -0.04 2.34 2.15 1rxmA1 GLU 183 HG3 0.01 0.05 0.05 -0.04 2.34 2.41 1rxmA1 PHE 184 H 0.10 0.27 0.09 -0.55 8.34 8.24 1rxmA1 PHE 184 HA -0.04 0.26 0.78 -0.75 4.62 4.87 1rxmA1 PHE 184 HB2 -0.01 0.08 -0.24 -0.04 3.15 2.94 1rxmA1 PHE 184 HB3 -0.00 0.01 0.05 -0.04 3.06 3.08 1rxmA1 PHE 184 HD2 -0.01 0.08 0.06 -0.04 7.28 7.37 1rxmA1 PHE 184 HE2 0.06 0.09 -0.09 -0.04 7.38 7.39 1rxmA1 PHE 184 HZ 0.11 0.25 -0.06 -0.04 7.32 7.57 1rxmA1 ASN 185 H -0.31 0.33 0.26 -0.55 8.53 8.27 1rxmA1 ASN 185 HA -0.20 0.22 0.75 -0.75 4.76 4.78 1rxmA1 ASN 185 HB2 -0.13 0.06 0.16 -0.04 2.88 2.94 1rxmA1 ASN 185 HB3 -0.11 0.02 0.11 -0.04 2.79 2.77 1rxmA1 ASN 185 HD21 -0.05 0.77 0.31 -0.04 7.03 8.02 1rxmA1 ASN 185 HD22 -0.06 -0.02 0.07 -0.04 7.74 7.70 1rxmA1 GLY 186 H -2.06 0.03 -0.21 -0.55 8.43 5.65 1rxmA1 GLY 186 HA2 -0.89 0.13 0.13 -0.51 4.01 2.88 1rxmA1 GLY 186 HA3 -0.37 0.05 0.19 -0.51 4.01 3.37 1rxmA1 GLY 187 H -0.30 -0.13 -0.45 -0.55 8.43 7.01 1rxmA1 GLY 187 HA2 -0.07 0.11 0.34 -0.51 4.01 3.88 1rxmA1 GLY 187 HA3 -0.06 0.05 -0.13 -0.51 4.01 3.37 1rxmA1 GLU 188 H -0.00 0.12 0.13 -0.55 8.60 8.30 1rxmA1 GLU 188 HA 0.06 0.56 1.00 -0.75 4.29 5.16 1rxmA1 GLU 188 HB2 0.02 -0.04 0.21 -0.04 2.09 2.23 1rxmA1 GLU 188 HB3 0.03 0.01 0.06 -0.04 1.99 2.05 1rxmA1 GLU 188 HG2 0.03 -0.04 0.12 -0.04 2.34 2.41 1rxmA1 GLU 188 HG3 0.01 0.01 0.07 -0.04 2.34 2.38 1rxmA1 ALA 189 H 0.11 0.65 0.40 -0.55 8.40 9.01 1rxmA1 ALA 189 HA 0.07 0.06 0.46 -0.75 4.34 4.18 1rxmA1 ALA 189 HB3 0.13 0.04 -0.34 -0.04 1.41 1.21 1rxmA1 ARG 190 H 0.10 0.25 0.04 -0.55 8.46 8.30 1rxmA1 ARG 190 HA 0.15 0.36 0.85 -0.75 4.34 4.95 1rxmA1 ARG 190 HB2 0.07 0.04 -0.04 -0.04 1.90 1.92 1rxmA1 ARG 190 HB3 0.05 -0.05 0.07 -0.04 1.80 1.83 1rxmA1 ARG 190 HG2 0.02 -0.02 -0.23 -0.04 1.67 1.39 1rxmA1 ARG 190 HG3 0.05 0.02 0.00 -0.04 1.67 1.70 1rxmA1 ARG 190 HD2 0.03 -0.00 -0.04 -0.04 3.22 3.16 1rxmA1 ARG 190 HD3 0.02 -0.01 -0.05 -0.04 3.22 3.14 1rxmA1 SER 191 H 0.14 0.50 0.39 -0.55 8.46 8.95 1rxmA1 SER 191 HA -0.11 0.03 0.82 -0.75 4.49 4.47 1rxmA1 SER 191 HB2 0.27 -0.02 0.07 -0.04 3.95 4.23 1rxmA1 SER 191 HB3 -0.41 0.11 0.16 -0.04 3.93 3.75 1rxmA1 MET 192 H -0.49 0.25 0.32 -0.55 8.47 8.00 1rxmA1 MET 192 HA -0.28 0.28 1.22 -0.75 4.52 4.99 1rxmA1 MET 192 HB2 -0.15 -0.03 0.01 -0.04 2.15 1.93 1rxmA1 MET 192 HB3 -0.23 0.11 0.14 -0.04 2.03 2.01 1rxmA1 MET 192 HG2 -0.13 -0.02 -0.08 -0.04 2.63 2.36 1rxmA1 MET 192 HG3 -0.09 0.05 -0.08 -0.04 2.56 2.39 1rxmA1 MET 192 HE3 -0.04 -0.00 -0.09 -0.04 2.10 1.92 1rxmA1 PHE 193 H -0.13 0.72 0.44 -0.55 8.34 8.81 1rxmA1 PHE 193 HA -0.10 0.17 0.92 -0.75 4.62 4.85 1rxmA1 PHE 193 HB2 -0.32 -0.04 -0.08 -0.04 3.15 2.67 1rxmA1 PHE 193 HB3 -0.14 0.02 0.05 -0.04 3.06 2.94 1rxmA1 PHE 193 HD2 -0.50 0.09 -0.16 -0.04 7.28 6.67 1rxmA1 PHE 193 HE2 -0.07 0.05 -0.13 -0.04 7.38 7.19 1rxmA1 PHE 193 HZ 0.05 0.12 -0.08 -0.04 7.32 7.37 1rxmA1 SER 194 H 0.09 0.23 0.18 -0.55 8.46 8.41 1rxmA1 SER 194 HA 0.03 0.22 0.84 -0.75 4.49 4.83 1rxmA1 SER 194 HB2 0.08 0.08 0.16 -0.04 3.95 4.23 1rxmA1 SER 194 HB3 0.05 0.08 0.16 -0.04 3.93 4.18 1rxmA1 VAL 195 H 0.02 0.76 0.28 -0.55 8.24 8.74 1rxmA1 VAL 195 HA 0.01 0.01 0.30 -0.75 4.13 3.70 1rxmA1 VAL 195 HB -0.01 0.07 -0.03 -0.04 2.12 2.11 1rxmA1 VAL 195 HG13 -0.03 0.02 -0.16 -0.04 0.97 0.75 1rxmA1 VAL 195 HG23 0.01 0.00 -0.42 -0.04 0.95 0.50 1rxmA1 ASP 196 H -0.01 0.16 -0.16 -0.55 8.40 7.83 1rxmA1 ASP 196 HA -0.10 0.11 0.41 -0.75 4.63 4.30 1rxmA1 ASP 196 HB2 -0.06 -0.03 0.05 -0.04 2.71 2.63 1rxmA1 ASP 196 HB3 -0.17 0.06 -0.01 -0.04 2.70 2.53 1rxmA1 TYR 197 H 0.05 0.20 -0.23 -0.55 8.29 7.77 1rxmA1 TYR 197 HA -0.49 0.14 0.51 -0.75 4.56 3.97 1rxmA1 TYR 197 HB2 -0.26 0.07 0.12 -0.04 3.06 2.96 1rxmA1 TYR 197 HB3 -0.84 0.02 -0.06 -0.04 2.98 2.06 1rxmA1 TYR 197 HD2 -0.12 -0.02 0.00 -0.04 7.15 6.97 1rxmA1 TYR 197 HE2 0.01 -0.01 0.01 -0.04 6.85 6.83 1rxmA1 LEU 198 H -0.13 0.29 -0.21 -0.55 8.37 7.77 1rxmA1 LEU 198 HA -0.02 0.04 0.31 -0.75 4.35 3.93 1rxmA1 LEU 198 HB2 -0.00 0.15 0.04 -0.04 1.64 1.79 1rxmA1 LEU 198 HB3 0.14 -0.03 -0.06 -0.04 1.64 1.64 1rxmA1 LEU 198 HG 0.01 0.14 -0.03 -0.04 1.64 1.72 1rxmA1 LEU 198 HD13 0.12 -0.02 -0.18 -0.04 0.93 0.81 1rxmA1 LEU 198 HD23 0.27 -0.01 -0.12 -0.04 0.89 1.00 1rxmA1 LYS 199 H -0.13 0.44 -0.24 -0.55 8.42 7.94 1rxmA1 LYS 199 HA -0.05 0.03 0.37 -0.75 4.32 3.91 1rxmA1 LYS 199 HB2 -0.11 0.06 0.10 -0.04 1.87 1.88 1rxmA1 LYS 199 HB3 -0.08 0.01 -0.09 -0.04 1.79 1.59 1rxmA1 LYS 199 HG2 -0.06 -0.02 -0.09 -0.04 1.46 1.25 1rxmA1 LYS 199 HG3 -0.07 -0.02 -0.09 -0.04 1.46 1.24 1rxmA1 LYS 199 HD2 -0.05 0.02 -0.09 -0.04 1.69 1.52 1rxmA1 LYS 199 HD3 -0.07 -0.01 -0.20 -0.04 1.68 1.37 1rxmA1 LYS 199 HE2 -0.07 0.01 -0.04 -0.04 2.99 2.84 1rxmA1 LYS 199 HE3 -0.05 -0.01 -0.06 -0.04 2.99 2.83 1rxmA1 GLU 200 H -0.23 0.41 -0.20 -0.55 8.60 8.03 1rxmA1 GLU 200 HA -0.11 0.02 0.34 -0.75 4.29 3.79 1rxmA1 GLU 200 HB2 -0.26 0.05 0.15 -0.04 2.09 1.98 1rxmA1 GLU 200 HB3 -0.36 0.08 0.08 -0.04 1.99 1.75 1rxmA1 GLU 200 HG2 -0.17 0.05 0.02 -0.04 2.34 2.20 1rxmA1 GLU 200 HG3 -0.08 0.00 -0.10 -0.04 2.34 2.12 1rxmA1 PHE 201 H -0.25 0.42 -0.37 -0.55 8.34 7.59 1rxmA1 PHE 201 HA -0.59 0.06 0.39 -0.75 4.62 3.72 1rxmA1 PHE 201 HB2 0.02 0.11 0.11 -0.04 3.15 3.36 1rxmA1 PHE 201 HB3 -0.09 -0.07 -0.05 -0.04 3.06 2.80 1rxmA1 PHE 201 HD2 -0.38 -0.02 -0.14 -0.04 7.28 6.70 1rxmA1 PHE 201 HE2 -0.04 -0.02 -0.15 -0.04 7.38 7.13 1rxmA1 PHE 201 HZ 0.13 -0.07 -0.10 -0.04 7.32 7.25 1rxmA1 CYS 202 H 0.10 0.53 -0.18 -0.55 8.50 8.40 1rxmA1 CYS 202 HA -0.06 -0.05 0.31 -0.75 4.58 4.02 1rxmA1 CYS 202 HB2 0.04 0.15 0.11 -0.04 2.97 3.23 1rxmA1 CYS 202 HB3 0.08 -0.08 0.07 -0.04 2.97 3.00 1rxmA1 LYS 203 H -0.03 0.36 -0.68 -0.55 8.42 7.52 1rxmA1 LYS 203 HA -0.01 0.01 0.36 -0.75 4.32 3.93 1rxmA1 LYS 203 HB2 -0.02 0.26 0.02 -0.04 1.87 2.09 1rxmA1 LYS 203 HB3 0.00 -0.07 0.02 -0.04 1.79 1.69 1rxmA1 LYS 203 HG2 -0.02 -0.07 -0.01 -0.04 1.46 1.32 1rxmA1 LYS 203 HG3 -0.04 0.14 -0.02 -0.04 1.46 1.50 1rxmA1 LYS 203 HD2 -0.04 0.07 0.00 -0.04 1.69 1.69 1rxmA1 LYS 203 HD3 -0.01 -0.04 -0.03 -0.04 1.68 1.56 1rxmA1 LYS 203 HE2 -0.03 -0.04 -0.06 -0.04 2.99 2.83 1rxmA1 LYS 203 HE3 -0.06 -0.03 -0.09 -0.04 2.99 2.77 1rxmA1 VAL 204 H -0.09 0.35 -0.47 -0.55 8.24 7.47 1rxmA1 VAL 204 HA -0.02 0.19 0.84 -0.75 4.13 4.38 1rxmA1 VAL 204 HB 0.01 0.03 -0.08 -0.04 2.12 2.04 1rxmA1 VAL 204 HG13 -0.13 0.06 -0.09 -0.04 0.97 0.77 1rxmA1 VAL 204 HG23 -0.01 -0.02 0.11 -0.04 0.95 0.98 1rxmA1 ALA 205 H -0.08 0.58 -0.21 -0.55 8.40 8.15 1rxmA1 ALA 205 HA -0.02 0.09 0.87 -0.75 4.34 4.52 1rxmA1 ALA 205 HB3 -0.07 -0.01 -0.10 -0.04 1.41 1.19 1rxmA1 GLY 206 H 0.05 0.16 0.14 -0.55 8.43 8.24 1rxmA1 GLY 206 HA2 0.05 0.19 0.58 -0.51 4.01 4.31 1rxmA1 GLY 206 HA3 0.03 0.10 0.28 -0.51 4.01 3.90 1rxmA1 SER 207 H 0.03 0.21 0.15 -0.55 8.46 8.31 1rxmA1 SER 207 HA 0.05 -0.17 0.50 -0.75 4.49 4.12 1rxmA1 SER 207 HB2 0.02 0.06 0.16 -0.04 3.95 4.15 1rxmA1 SER 207 HB3 0.03 0.07 0.03 -0.04 3.93 4.01 1rxmA1 GLY 208 H 0.04 0.06 0.23 -0.55 8.43 8.21 1rxmA1 GLY 208 HA2 0.02 0.03 0.40 -0.51 4.01 3.95 1rxmA1 GLY 208 HA3 0.02 0.21 0.79 -0.51 4.01 4.52 1rxmA1 ASP 209 H 0.05 0.37 -0.13 -0.55 8.40 8.14 1rxmA1 ASP 209 HA 0.03 0.16 0.86 -0.75 4.63 4.93 1rxmA1 ASP 209 HB2 0.10 -0.02 0.21 -0.04 2.71 2.96 1rxmA1 ASP 209 HB3 0.10 0.22 0.14 -0.04 2.70 3.13 1rxmA1 LEU 210 H 0.02 0.30 0.35 -0.55 8.37 8.50 1rxmA1 LEU 210 HA -0.01 0.12 0.86 -0.75 4.35 4.56 1rxmA1 LEU 210 HB2 -0.02 0.00 0.20 -0.04 1.64 1.78 1rxmA1 LEU 210 HB3 -0.05 0.04 0.03 -0.04 1.64 1.62 1rxmA1 LEU 210 HG -0.00 0.02 0.04 -0.04 1.64 1.65 1rxmA1 LEU 210 HD13 -0.01 0.01 0.01 -0.04 0.93 0.90 1rxmA1 LEU 210 HD23 -0.02 -0.00 -0.05 -0.04 0.89 0.78 1rxmA1 LEU 211 H -0.11 0.68 0.40 -0.55 8.37 8.80 1rxmA1 LEU 211 HA -0.35 0.34 1.02 -0.75 4.35 4.60 1rxmA1 LEU 211 HB2 -0.33 -0.05 -0.15 -0.04 1.64 1.06 1rxmA1 LEU 211 HB3 -0.28 -0.08 -0.09 -0.04 1.64 1.15 1rxmA1 LEU 211 HG -0.64 0.00 -0.45 -0.04 1.64 0.51 1rxmA1 LEU 211 HD13 -1.67 0.04 -0.28 -0.04 0.93 -1.02 1rxmA1 LEU 211 HD23 -1.02 -0.02 -0.18 -0.04 0.89 -0.37 1rxmA1 THR 212 H -0.33 0.66 0.26 -0.55 8.28 8.32 1rxmA1 THR 212 HA -0.27 0.27 1.27 -0.75 4.39 4.91 1rxmA1 THR 212 HB -0.20 -0.02 0.17 -0.04 4.32 4.23 1rxmA1 THR 212 HG23 -0.34 -0.00 -0.16 -0.04 1.22 0.67 1rxmA1 ILE 213 H -0.36 1.10 0.43 -0.55 8.25 8.87 1rxmA1 ILE 213 HA -0.28 0.40 1.15 -0.75 4.18 4.69 1rxmA1 ILE 213 HB -0.46 -0.11 0.09 -0.04 1.89 1.37 1rxmA1 ILE 213 HG12 -0.46 0.05 -0.16 -0.04 1.49 0.88 1rxmA1 ILE 213 HG13 -0.49 -0.04 -0.30 -0.04 1.21 0.33 1rxmA1 ILE 213 HG23 -0.13 -0.00 -0.31 -0.04 0.93 0.45 1rxmA1 ILE 213 HD13 -0.61 -0.02 -0.16 -0.04 0.88 0.05 1rxmA1 HIS 214 H -0.03 0.63 0.31 -0.55 8.41 8.78 1rxmA1 HIS 214 HA -0.02 0.31 0.91 -0.75 4.63 5.07 1rxmA1 HIS 214 HB2 -0.01 -0.09 0.23 -0.04 3.26 3.36 1rxmA1 HIS 214 HB3 0.00 0.04 0.01 -0.04 3.20 3.21 1rxmA1 HIS 214 HD2 -0.03 0.11 -0.01 -0.04 6.97 7.00 1rxmA1 HIS 214 HE1 -0.05 -0.01 -0.10 -0.04 7.75 7.54 1rxmA1 LEU 215 H 0.10 0.55 0.05 -0.55 8.37 8.52 1rxmA1 LEU 215 HA 0.22 0.19 0.94 -0.75 4.35 4.94 1rxmA1 LEU 215 HB2 0.23 -0.05 -0.28 -0.04 1.64 1.51 1rxmA1 LEU 215 HB3 0.19 -0.06 -0.13 -0.04 1.64 1.59 1rxmA1 LEU 215 HG 0.29 0.12 -0.25 -0.04 1.64 1.76 1rxmA1 LEU 215 HD13 0.59 -0.01 -0.03 -0.04 0.93 1.44 1rxmA1 LEU 215 HD23 0.46 0.05 -0.37 -0.04 0.89 0.99 1rxmA1 GLY 216 H 0.23 0.24 0.05 -0.55 8.43 8.41 1rxmA1 GLY 216 HA2 0.06 0.16 0.81 -0.51 4.01 4.53 1rxmA1 GLY 216 HA3 0.05 0.09 0.30 -0.51 4.01 3.95 1rxmA1 THR 217 H 0.01 0.24 0.18 -0.55 8.28 8.16 1rxmA1 THR 217 HA 0.09 0.49 1.20 -0.75 4.39 5.41 1rxmA1 THR 217 HB 0.03 0.02 0.24 -0.04 4.32 4.57 1rxmA1 THR 217 HG23 0.04 0.03 0.01 -0.04 1.22 1.26 1rxmA1 ASN 218 H 0.05 0.38 0.46 -0.55 8.53 8.88 1rxmA1 ASN 218 HA -0.01 -0.03 0.45 -0.75 4.76 4.41 1rxmA1 ASN 218 HB2 0.09 0.17 0.03 -0.04 2.88 3.13 1rxmA1 ASN 218 HB3 0.03 0.00 0.29 -0.04 2.79 3.07 1rxmA1 ASN 218 HD21 0.01 -0.03 0.01 -0.04 7.03 6.98 1rxmA1 ASN 218 HD22 0.03 0.04 -0.07 -0.04 7.74 7.70 1rxmA1 TYR 219 H 0.23 0.08 -0.24 -0.55 8.29 7.80 1rxmA1 TYR 219 HA 0.05 0.22 0.82 -0.75 4.56 4.89 1rxmA1 TYR 219 HB2 0.08 -0.21 -0.23 -0.04 3.06 2.66 1rxmA1 TYR 219 HB3 0.09 0.17 -0.12 -0.04 2.98 3.08 1rxmA1 TYR 219 HD2 0.04 0.09 -0.16 -0.04 7.15 7.07 1rxmA1 TYR 219 HE2 0.02 -0.02 0.02 -0.04 6.85 6.83 1rxmA1 PRO 220 HA 0.25 0.25 0.57 -0.51 4.44 5.00 1rxmA1 PRO 220 HB2 0.10 -0.04 -0.13 -0.04 2.28 2.17 1rxmA1 PRO 220 HB3 0.07 0.04 -0.19 -0.04 2.02 1.90 1rxmA1 PRO 220 HG2 -0.03 0.02 0.01 -0.04 2.03 1.98 1rxmA1 PRO 220 HG3 -0.03 0.04 0.06 -0.04 2.03 2.07 1rxmA1 PRO 220 HD2 0.08 0.07 0.13 -0.04 3.68 3.92 1rxmA1 PRO 220 HD3 -0.35 0.15 0.22 -0.04 3.65 3.62 1rxmA1 VAL 221 H 0.05 0.42 0.32 -0.55 8.24 8.48 1rxmA1 VAL 221 HA 0.14 0.26 0.96 -0.75 4.13 4.74 1rxmA1 VAL 221 HB -0.36 -0.00 0.02 -0.04 2.12 1.74 1rxmA1 VAL 221 HG13 -0.54 0.00 -0.02 -0.04 0.97 0.37 1rxmA1 VAL 221 HG23 0.15 0.01 -0.15 -0.04 0.95 0.91 1rxmA1 ARG 222 H 0.10 0.61 0.30 -0.55 8.46 8.92 1rxmA1 ARG 222 HA 0.04 0.21 0.98 -0.75 4.34 4.82 1rxmA1 ARG 222 HB2 0.22 -0.08 0.25 -0.04 1.90 2.25 1rxmA1 ARG 222 HB3 0.14 0.00 -0.02 -0.04 1.80 1.88 1rxmA1 ARG 222 HG2 0.04 0.02 -0.10 -0.04 1.67 1.59 1rxmA1 ARG 222 HG3 0.07 0.03 -0.15 -0.04 1.67 1.58 1rxmA1 ARG 222 HD2 -0.06 -0.00 -0.07 -0.04 3.22 3.05 1rxmA1 ARG 222 HD3 -0.17 -0.01 -0.03 -0.04 3.22 2.97 1rxmA1 LEU 223 H -0.00 0.94 0.32 -0.55 8.37 9.08 1rxmA1 LEU 223 HA -0.25 0.18 0.94 -0.75 4.35 4.47 1rxmA1 LEU 223 HB2 0.09 0.01 0.25 -0.04 1.64 1.95 1rxmA1 LEU 223 HB3 -0.27 -0.03 0.01 -0.04 1.64 1.31 1rxmA1 LEU 223 HG 0.05 0.02 -0.26 -0.04 1.64 1.41 1rxmA1 LEU 223 HD13 0.40 -0.01 -0.11 -0.04 0.93 1.17 1rxmA1 LEU 223 HD23 -0.14 0.02 -0.18 -0.04 0.89 0.55 1rxmA1 VAL 224 H -0.22 0.76 0.22 -0.55 8.24 8.45 1rxmA1 VAL 224 HA -0.06 0.13 0.91 -0.75 4.13 4.36 1rxmA1 VAL 224 HB -0.11 -0.04 0.23 -0.04 2.12 2.16 1rxmA1 VAL 224 HG13 -0.03 -0.00 -0.20 -0.04 0.97 0.70 1rxmA1 VAL 224 HG23 0.04 0.00 -0.10 -0.04 0.95 0.85 1rxmA1 PHE 225 H 0.15 0.79 0.43 -0.55 8.34 9.16 1rxmA1 PHE 225 HA -0.05 0.15 0.91 -0.75 4.62 4.87 1rxmA1 PHE 225 HB2 -0.02 0.14 0.21 -0.04 3.15 3.44 1rxmA1 PHE 225 HB3 -0.00 -0.07 -0.09 -0.04 3.06 2.86 1rxmA1 PHE 225 HD2 0.04 0.07 -0.04 -0.04 7.28 7.31 1rxmA1 PHE 225 HE2 0.12 -0.04 -0.11 -0.04 7.38 7.31 1rxmA1 PHE 225 HZ 0.19 -0.02 -0.18 -0.04 7.32 7.27 1rxmA1 GLU 226 H 0.08 0.67 0.36 -0.55 8.60 9.16 1rxmA1 GLU 226 HA 0.02 0.32 1.06 -0.75 4.29 4.93 1rxmA1 GLU 226 HB2 0.00 -0.15 0.31 -0.04 2.09 2.22 1rxmA1 GLU 226 HB3 -0.00 0.02 0.12 -0.04 1.99 2.10 1rxmA1 GLU 226 HG2 -0.01 0.07 -0.10 -0.04 2.34 2.27 1rxmA1 GLU 226 HG3 -0.03 0.03 -0.18 -0.04 2.34 2.13 1rxmA1 LEU 227 H 0.01 0.57 0.16 -0.55 8.37 8.57 1rxmA1 LEU 227 HA 0.03 0.14 1.10 -0.75 4.35 4.86 1rxmA1 LEU 227 HB2 -0.01 0.04 -0.06 -0.04 1.64 1.57 1rxmA1 LEU 227 HB3 0.00 -0.05 0.15 -0.04 1.64 1.70 1rxmA1 LEU 227 HG 0.09 -0.17 -0.57 -0.04 1.64 0.94 1rxmA1 LEU 227 HD13 -0.03 0.06 -0.12 -0.04 0.93 0.81 1rxmA1 LEU 227 HD23 0.06 0.06 -0.05 -0.04 0.89 0.92 1rxmA1 VAL 228 H -0.00 0.20 0.15 -0.55 8.24 8.04 1rxmA1 VAL 228 HA -0.01 0.06 0.33 -0.75 4.13 3.76 1rxmA1 VAL 228 HB -0.04 0.07 0.10 -0.04 2.12 2.20 1rxmA1 VAL 228 HG13 -0.04 -0.00 0.01 -0.04 0.97 0.90 1rxmA1 VAL 228 HG23 -0.03 0.01 -0.19 -0.04 0.95 0.70 1rxmA1 GLY 229 H -0.00 0.08 -0.06 -0.55 8.43 7.90 1rxmA1 GLY 229 HA2 -0.00 0.05 0.27 -0.51 4.01 3.81 1rxmA1 GLY 229 HA3 -0.01 0.11 0.40 -0.51 4.01 3.99 1rxmA1 GLY 230 H -0.01 0.01 -0.48 -0.55 8.43 7.41 1rxmA1 GLY 230 HA2 -0.01 -0.03 0.20 -0.51 4.01 3.67 1rxmA1 GLY 230 HA3 -0.01 0.09 0.44 -0.51 4.01 4.02 1rxmA1 ARG 231 H -0.03 0.27 -0.44 -0.55 8.46 7.71 1rxmA1 ARG 231 HA -0.06 0.11 0.62 -0.75 4.34 4.27 1rxmA1 ARG 231 HB2 -0.07 -0.03 0.12 -0.04 1.90 1.88 1rxmA1 ARG 231 HB3 -0.10 -0.08 0.13 -0.04 1.80 1.71 1rxmA1 ARG 231 HG2 -0.04 0.00 -0.08 -0.04 1.67 1.52 1rxmA1 ARG 231 HG3 -0.04 0.35 0.16 -0.04 1.67 2.10 1rxmA1 ARG 231 HD2 -0.07 0.00 0.11 -0.04 3.22 3.22 1rxmA1 ARG 231 HD3 -0.04 0.02 0.06 -0.04 3.22 3.22 1rxmA1 ALA 232 H -0.04 0.45 0.06 -0.55 8.40 8.32 1rxmA1 ALA 232 HA -0.07 0.30 1.08 -0.75 4.34 4.89 1rxmA1 ALA 232 HB3 -0.06 -0.04 -0.10 -0.04 1.41 1.17 1rxmA1 LYS 233 H -0.04 0.52 0.28 -0.55 8.42 8.63 1rxmA1 LYS 233 HA -0.01 0.24 1.12 -0.75 4.32 4.91 1rxmA1 LYS 233 HB2 -0.02 0.01 -0.03 -0.04 1.87 1.79 1rxmA1 LYS 233 HB3 -0.02 0.02 0.26 -0.04 1.79 2.01 1rxmA1 LYS 233 HG2 -0.02 -0.03 -0.22 -0.04 1.46 1.14 1rxmA1 LYS 233 HG3 -0.01 0.05 -0.07 -0.04 1.46 1.39 1rxmA1 LYS 233 HD2 -0.01 0.01 -0.06 -0.04 1.69 1.59 1rxmA1 LYS 233 HD3 -0.01 -0.02 -0.06 -0.04 1.68 1.55 1rxmA1 LYS 233 HE2 -0.01 -0.02 -0.11 -0.04 2.99 2.81 1rxmA1 LYS 233 HE3 -0.01 0.00 -0.12 -0.04 2.99 2.82 1rxmA1 VAL 234 H 0.02 0.77 0.29 -0.55 8.24 8.76 1rxmA1 VAL 234 HA -0.14 0.23 1.12 -0.75 4.13 4.58 1rxmA1 VAL 234 HB -0.03 -0.05 0.13 -0.04 2.12 2.13 1rxmA1 VAL 234 HG13 -0.40 0.00 -0.17 -0.04 0.97 0.37 1rxmA1 VAL 234 HG23 -0.08 -0.02 -0.19 -0.04 0.95 0.62 1rxmA1 GLU 235 H -0.19 0.82 0.38 -0.55 8.60 9.06 1rxmA1 GLU 235 HA -0.05 0.25 1.29 -0.75 4.29 5.02 1rxmA1 GLU 235 HB2 -0.04 -0.03 -0.02 -0.04 2.09 1.95 1rxmA1 GLU 235 HB3 -0.08 0.02 0.16 -0.04 1.99 2.05 1rxmA1 GLU 235 HG2 -0.05 -0.04 -0.45 -0.04 2.34 1.76 1rxmA1 GLU 235 HG3 -0.03 0.02 -0.21 -0.04 2.34 2.08 1rxmA1 TYR 236 H 0.01 0.64 0.37 -0.55 8.29 8.76 1rxmA1 TYR 236 HA -0.24 0.38 1.17 -0.75 4.56 5.12 1rxmA1 TYR 236 HB2 -0.38 -0.02 0.18 -0.04 3.06 2.80 1rxmA1 TYR 236 HB3 -1.16 -0.04 -0.02 -0.04 2.98 1.72 1rxmA1 TYR 236 HD2 -0.27 0.02 -0.07 -0.04 7.15 6.78 1rxmA1 TYR 236 HE2 -0.11 0.05 -0.05 -0.04 6.85 6.69 1rxmA1 ILE 237 H 0.03 0.73 0.39 -0.55 8.25 8.85 1rxmA1 ILE 237 HA 0.03 0.36 1.09 -0.75 4.18 4.91 1rxmA1 ILE 237 HB 0.03 -0.05 0.14 -0.04 1.89 1.96 1rxmA1 ILE 237 HG12 0.02 0.01 -0.12 -0.04 1.49 1.36 1rxmA1 ILE 237 HG13 -0.00 -0.03 -0.32 -0.04 1.21 0.81 1rxmA1 ILE 237 HG23 0.05 0.01 -0.22 -0.04 0.93 0.72 1rxmA1 ILE 237 HD13 0.01 0.00 -0.13 -0.04 0.88 0.73 1rxmA1 LEU 238 H 0.04 0.48 0.28 -0.55 8.37 8.63 1rxmA1 LEU 238 HA 0.08 0.24 1.20 -0.75 4.35 5.12 1rxmA1 LEU 238 HB2 0.40 -0.04 -0.08 -0.04 1.64 1.88 1rxmA1 LEU 238 HB3 -0.03 -0.06 0.10 -0.04 1.64 1.61 1rxmA1 LEU 238 HG 0.09 0.36 -0.13 -0.04 1.64 1.91 1rxmA1 LEU 238 HD13 -0.34 -0.00 -0.00 -0.04 0.93 0.55 1rxmA1 LEU 238 HD23 -0.02 -0.06 -0.03 -0.04 0.89 0.74 1rxmA1 ALA 239 H -0.01 0.58 0.35 -0.55 8.40 8.77 1rxmA1 ALA 239 HA 0.06 0.04 0.55 -0.75 4.34 4.23 1rxmA1 ALA 239 HB3 -0.03 0.00 0.18 -0.04 1.41 1.52 1rxmA1 PRO 240 HA -0.13 0.15 0.76 -0.51 4.44 4.70 1rxmA1 PRO 240 HB2 -0.25 0.02 0.05 -0.04 2.28 2.06 1rxmA1 PRO 240 HB3 -0.13 0.10 -0.04 -0.04 2.02 1.91 1rxmA1 PRO 240 HG2 -0.06 0.02 -0.15 -0.04 2.03 1.79 1rxmA1 PRO 240 HG3 -0.02 0.06 -0.46 -0.04 2.03 1.57 1rxmA1 PRO 240 HD2 -0.02 0.09 0.15 -0.04 3.68 3.86 1rxmA1 PRO 240 HD3 0.09 0.09 -0.10 -0.04 3.65 3.68 1rxmA1 ARG 241 H -0.31 0.58 0.28 -0.55 8.46 8.46 1rxmA1 ARG 241 HA -0.08 0.13 0.70 -0.75 4.34 4.34 1rxmA1 ARG 241 HB2 -0.15 -0.06 -0.13 -0.04 1.90 1.52 1rxmA1 ARG 241 HB3 -0.08 0.02 -0.12 -0.04 1.80 1.58 1rxmA1 ARG 241 HG2 -0.04 0.07 -0.02 -0.04 1.67 1.64 1rxmA1 ARG 241 HG3 -0.05 -0.07 -0.12 -0.04 1.67 1.39 1rxmA1 ARG 241 HD2 -0.04 -0.04 -0.23 -0.04 3.22 2.87 1rxmA1 ARG 241 HD3 -0.04 0.03 -0.10 -0.04 3.22 3.07 1rxmA1 ILE 242 H -0.06 0.19 0.12 -0.55 8.25 7.96 1rxmA1 ILE 242 HA -0.06 0.14 1.06 -0.75 4.18 4.56 1rxmA1 ILE 242 HB -0.04 -0.02 0.07 -0.04 1.89 1.86 1rxmA1 ILE 242 HG12 -0.06 0.02 -0.34 -0.04 1.49 1.06 1rxmA1 ILE 242 HG13 -0.04 0.02 -0.05 -0.04 1.21 1.10 1rxmA1 ILE 242 HG23 -0.03 0.01 -0.13 -0.04 0.93 0.74 1rxmA1 ILE 242 HD13 -0.05 0.05 -0.07 -0.04 0.88 0.78 1rxmA1 GLU 243 H -0.04 0.14 0.16 -0.55 8.60 8.31 1rxmA1 GLU 243 HA -0.03 0.09 0.62 -0.75 4.29 4.21 1rxmA1 GLU 243 HB2 -0.02 0.00 0.06 -0.04 2.09 2.10 1rxmA1 GLU 243 HB3 -0.02 0.04 0.07 -0.04 1.99 2.04 1rxmA1 GLU 243 HG2 -0.03 0.01 -0.02 -0.04 2.34 2.27 1rxmA1 GLU 243 HG3 -0.04 -0.01 -0.11 -0.04 2.34 2.14 1rxmA1 SER 244 H -0.02 0.22 0.17 -0.55 8.46 8.29 1rxmA1 SER 244 HA -0.01 0.09 0.43 -0.75 4.49 4.25 1rxmA1 SER 244 HB2 -0.01 -0.11 0.17 -0.04 3.95 3.96 1rxmA1 SER 244 HB3 -0.01 0.12 -0.23 -0.04 3.93 3.76 1rxmA1 GLU 245 H -0.01 0.21 0.05 -0.55 8.60 8.30 1rxmA1 GLU 245 HA -0.01 0.24 0.71 -0.75 4.29 4.48 1rxmA1 GLU 245 HB2 -0.00 0.02 0.06 -0.04 2.09 2.11 1rxmA1 GLU 245 HB3 -0.00 0.04 0.06 -0.04 1.99 2.04 1rxmA1 GLU 245 HG2 -0.01 0.15 -0.38 -0.04 2.34 2.07 1rxmA1 GLU 245 HG3 -0.01 -0.04 -0.23 -0.04 2.34 2.02