============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. HIS 20 0.900 -0.146 63.248 63.913 -99.200 -91.000 TYR 25 0.840 6.161 63.466 63.167 -99.200 -91.000 HIS 33 0.900 10.583 49.720 56.404 -99.200 -91.000 PHE 38 1.000 10.055 44.326 66.837 -99.200 -91.000 PHE 40 1.000 -1.432 44.940 64.005 -99.200 -91.000 PHE 62 1.000 -5.884 42.607 64.300 -99.200 -91.000 TYR 70 0.840 -1.386 60.706 60.201 -99.200 -91.000 PHE 77 1.000 -13.712 45.614 63.506 -99.200 -91.000 TYR 84 0.840 -9.915 39.725 69.315 -99.200 -91.000 TYR 85 0.840 -11.147 42.536 65.137 -99.200 -91.000 TYR 94 0.840 0.181 49.661 78.827 -99.200 -91.000 PHE 98 1.000 8.927 47.133 70.590 -99.200 -91.000 HIS 101 0.900 12.082 35.258 69.631 -99.200 -91.000 TYR 113 0.840 7.906 41.867 50.389 -99.200 -91.000 TYR 115 0.840 16.564 49.607 50.105 -99.200 -91.000 TYR 131 0.840 8.247 63.942 50.547 -99.200 -91.000 PHE 135 1.000 9.581 69.630 52.507 -99.200 -91.000 TYR 145 0.840 17.439 49.390 58.717 -99.200 -91.000 PHE 159 1.000 9.988 56.699 65.628 -99.200 -91.000 TYR 164 0.840 3.556 52.903 68.880 -99.200 -91.000 PHE 184 1.000 -16.813 48.525 73.171 -99.200 -91.000 PHE 207 1.000 10.161 77.126 51.379 -99.200 -91.000 PHE 208 1.000 17.287 73.917 52.865 -99.200 -91.000 PHE 217 1.000 17.033 52.021 39.011 -99.200 -91.000 TYR 237 0.840 1.810 74.744 43.873 -99.200 -91.000 TYR 243 0.840 -4.283 72.010 33.181 -99.200 -91.000 PHE 263 1.000 3.289 65.791 54.296 -99.200 -91.000 PHE 269 1.000 3.082 69.620 41.175 -99.200 -91.000 PHE 272 1.000 7.600 61.549 41.121 -99.200 -91.000 TYR 304 0.840 -10.684 65.421 36.296 -99.200 -91.000 PHE 324 1.000 -10.236 71.929 45.747 -99.200 -91.000 PHE 330 1.000 2.060 76.329 38.612 -99.200 -91.000 PHE 335 1.000 12.009 73.384 38.410 -99.200 -91.000 TYR 337 0.840 16.011 67.638 36.881 -99.200 -91.000 TYR 348 0.840 23.927 67.637 34.053 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3cx5M1 LEU 17 HA 0.03 -0.01 0.20 -0.75 4.35 3.82 3cx5M1 LEU 17 HB2 0.02 -0.01 0.03 -0.04 1.64 1.64 3cx5M1 LEU 17 HB3 0.02 -0.08 0.11 -0.04 1.64 1.64 3cx5M1 LEU 17 HG 0.01 0.00 -0.04 -0.04 1.64 1.57 3cx5M1 LEU 17 HD13 0.01 -0.02 -0.13 -0.04 0.93 0.76 3cx5M1 LEU 17 HD23 0.02 -0.01 -0.11 -0.04 0.89 0.75 3cx5M1 THR 18 H 0.04 0.32 0.26 -0.55 8.28 8.36 3cx5M1 THR 18 HA 0.03 0.07 0.70 -0.75 4.39 4.43 3cx5M1 THR 18 HB 0.05 -0.06 0.19 -0.04 4.32 4.45 3cx5M1 THR 18 HG23 0.03 -0.02 -0.08 -0.04 1.22 1.11 3cx5M1 VAL 19 H 0.02 0.19 0.17 -0.55 8.24 8.07 3cx5M1 VAL 19 HA 0.03 0.31 1.00 -0.75 4.13 4.72 3cx5M1 VAL 19 HB 0.02 -0.04 0.08 -0.04 2.12 2.14 3cx5M1 VAL 19 HG13 0.03 -0.03 -0.27 -0.04 0.97 0.66 3cx5M1 VAL 19 HG23 0.03 0.04 -0.30 -0.04 0.95 0.67 3cx5M1 SER 20 H 0.03 0.67 0.33 -0.55 8.46 8.94 3cx5M1 SER 20 HA 0.02 0.15 0.90 -0.75 4.49 4.80 3cx5M1 SER 20 HB2 0.02 -0.01 0.05 -0.04 3.95 3.97 3cx5M1 SER 20 HB3 0.01 -0.03 0.06 -0.04 3.93 3.94 3cx5M1 ALA 21 H 0.01 0.24 0.16 -0.55 8.40 8.27 3cx5M1 ALA 21 HA 0.02 0.22 0.71 -0.75 4.34 4.53 3cx5M1 ALA 21 HB3 0.03 0.01 -0.18 -0.04 1.41 1.24 3cx5M1 ARG 22 H 0.00 0.47 0.36 -0.55 8.46 8.75 3cx5M1 ARG 22 HA 0.00 0.11 0.93 -0.75 4.34 4.62 3cx5M1 ARG 22 HB2 0.00 0.03 0.14 -0.04 1.90 2.04 3cx5M1 ARG 22 HB3 -0.01 -0.05 0.25 -0.04 1.80 1.95 3cx5M1 ARG 22 HG2 -0.01 0.05 -0.01 -0.04 1.67 1.66 3cx5M1 ARG 22 HG3 -0.00 -0.03 0.18 -0.04 1.67 1.77 3cx5M1 ARG 22 HD2 -0.00 0.00 0.06 -0.04 3.22 3.23 3cx5M1 ARG 22 HD3 -0.00 0.01 0.07 -0.04 3.22 3.25 3cx5M1 ASP 23 H 0.00 0.14 0.21 -0.55 8.40 8.20 3cx5M1 ASP 23 HA -0.00 0.08 0.81 -0.75 4.63 4.76 3cx5M1 ASP 23 HB2 0.01 0.00 -0.08 -0.04 2.71 2.60 3cx5M1 ASP 23 HB3 0.00 0.01 -0.01 -0.04 2.70 2.67 3cx5M1 ALA 24 H -0.01 0.33 0.11 -0.55 8.40 8.28 3cx5M1 ALA 24 HA -0.01 0.14 0.47 -0.75 4.34 4.19 3cx5M1 ALA 24 HB3 -0.02 0.05 0.00 -0.04 1.41 1.40 3cx5M1 PRO 25 HA -0.01 0.14 0.56 -0.51 4.44 4.62 3cx5M1 PRO 25 HB2 -0.01 0.04 0.23 -0.04 2.28 2.50 3cx5M1 PRO 25 HB3 -0.00 0.01 0.12 -0.04 2.02 2.10 3cx5M1 PRO 25 HG2 -0.01 0.04 0.01 -0.04 2.03 2.03 3cx5M1 PRO 25 HG3 -0.01 0.04 0.08 -0.04 2.03 2.10 3cx5M1 PRO 25 HD2 -0.01 0.12 0.18 -0.04 3.68 3.92 3cx5M1 PRO 25 HD3 -0.01 0.11 0.13 -0.04 3.65 3.84 3cx5M1 THR 26 H -0.03 0.34 -0.57 -0.55 8.28 7.48 3cx5M1 THR 26 HA -0.03 0.14 0.68 -0.75 4.39 4.43 3cx5M1 THR 26 HB -0.05 -0.17 0.21 -0.04 4.32 4.26 3cx5M1 THR 26 HG23 -0.04 -0.01 -0.06 -0.04 1.22 1.07 3cx5M1 LYS 27 H -0.04 0.10 0.22 -0.55 8.42 8.14 3cx5M1 LYS 27 HA -0.03 0.19 0.90 -0.75 4.32 4.62 3cx5M1 LYS 27 HB2 -0.04 -0.00 0.15 -0.04 1.87 1.94 3cx5M1 LYS 27 HB3 -0.03 0.00 0.15 -0.04 1.79 1.87 3cx5M1 LYS 27 HG2 -0.02 0.04 0.00 -0.04 1.46 1.44 3cx5M1 LYS 27 HG3 -0.02 0.00 -0.04 -0.04 1.46 1.36 3cx5M1 LYS 27 HD2 -0.02 -0.00 0.04 -0.04 1.69 1.66 3cx5M1 LYS 27 HD3 -0.02 0.00 0.05 -0.04 1.68 1.67 3cx5M1 LYS 27 HE2 -0.01 0.02 0.01 -0.04 2.99 2.96 3cx5M1 LYS 27 HE3 -0.01 -0.00 0.02 -0.04 2.99 2.95 3cx5M1 ILE 28 H -0.09 0.04 0.12 -0.55 8.25 7.77 3cx5M1 ILE 28 HA -0.18 0.29 1.06 -0.75 4.18 4.59 3cx5M1 ILE 28 HB -0.11 -0.08 0.08 -0.04 1.89 1.74 3cx5M1 ILE 28 HG12 -0.08 -0.13 -0.20 -0.04 1.49 1.04 3cx5M1 ILE 28 HG13 -0.09 0.01 -0.06 -0.04 1.21 1.03 3cx5M1 ILE 28 HG23 -0.20 0.01 -0.14 -0.04 0.93 0.57 3cx5M1 ILE 28 HD13 -0.11 0.04 -0.14 -0.04 0.88 0.63 3cx5M1 SER 29 H -0.55 0.76 0.40 -0.55 8.46 8.52 3cx5M1 SER 29 HA -0.27 0.22 0.92 -0.75 4.49 4.61 3cx5M1 SER 29 HB2 -0.98 -0.08 -0.09 -0.04 3.95 2.75 3cx5M1 SER 29 HB3 -0.30 0.06 -0.01 -0.04 3.93 3.63 3cx5M1 THR 30 H -0.21 0.50 0.34 -0.55 8.28 8.36 3cx5M1 THR 30 HA -0.24 0.36 1.18 -0.75 4.39 4.93 3cx5M1 THR 30 HB -0.06 0.06 0.08 -0.04 4.32 4.36 3cx5M1 THR 30 HG23 -0.14 -0.01 -0.13 -0.04 1.22 0.90 3cx5M1 LEU 31 H 0.12 0.67 0.41 -0.55 8.37 9.03 3cx5M1 LEU 31 HA 0.11 0.21 1.07 -0.75 4.35 4.99 3cx5M1 LEU 31 HB2 0.46 -0.05 -0.11 -0.04 1.64 1.90 3cx5M1 LEU 31 HB3 0.27 -0.04 0.06 -0.04 1.64 1.88 3cx5M1 LEU 31 HG 0.19 -0.06 -0.14 -0.04 1.64 1.59 3cx5M1 LEU 31 HD13 0.12 0.02 -0.16 -0.04 0.93 0.87 3cx5M1 LEU 31 HD23 0.16 0.05 0.02 -0.04 0.89 1.07 3cx5M1 ALA 32 H 0.07 0.84 0.41 -0.55 8.40 9.17 3cx5M1 ALA 32 HA 0.08 0.36 1.09 -0.75 4.34 5.12 3cx5M1 ALA 32 HB3 0.01 -0.03 -0.05 -0.04 1.41 1.29 3cx5M1 VAL 33 H 0.06 0.63 0.26 -0.55 8.24 8.65 3cx5M1 VAL 33 HA 0.02 0.23 1.01 -0.75 4.13 4.64 3cx5M1 VAL 33 HB 0.03 -0.05 0.25 -0.04 2.12 2.31 3cx5M1 VAL 33 HG13 -0.02 0.01 -0.14 -0.04 0.97 0.79 3cx5M1 VAL 33 HG23 0.04 -0.01 -0.12 -0.04 0.95 0.83 3cx5M1 LYS 34 H -0.04 0.63 0.23 -0.55 8.42 8.69 3cx5M1 LYS 34 HA -0.06 0.08 0.93 -0.75 4.32 4.52 3cx5M1 LYS 34 HB2 -0.24 0.02 0.16 -0.04 1.87 1.77 3cx5M1 LYS 34 HB3 -0.74 -0.03 -0.01 -0.04 1.79 0.97 3cx5M1 LYS 34 HG2 -0.19 -0.04 -0.12 -0.04 1.46 1.06 3cx5M1 LYS 34 HG3 -0.14 0.08 -0.06 -0.04 1.46 1.29 3cx5M1 LYS 34 HD2 -0.21 -0.04 -0.08 -0.04 1.69 1.32 3cx5M1 LYS 34 HD3 -0.42 0.02 -0.05 -0.04 1.68 1.19 3cx5M1 LYS 34 HE2 -1.44 0.01 -0.09 -0.04 2.99 1.43 3cx5M1 LYS 34 HE3 -0.35 -0.01 -0.10 -0.04 2.99 2.49 3cx5M1 VAL 35 H 0.12 0.49 0.38 -0.55 8.24 8.69 3cx5M1 VAL 35 HA 0.11 0.31 1.07 -0.75 4.13 4.87 3cx5M1 VAL 35 HB 0.21 -0.04 0.21 -0.04 2.12 2.46 3cx5M1 VAL 35 HG13 0.20 0.02 -0.20 -0.04 0.97 0.94 3cx5M1 VAL 35 HG23 0.11 0.02 -0.13 -0.04 0.95 0.90 3cx5M1 HIS 36 H 0.16 0.73 0.31 -0.55 8.41 9.07 3cx5M1 HIS 36 HA 0.00 0.06 0.63 -0.75 4.63 4.56 3cx5M1 HIS 36 HB2 -0.21 0.06 0.34 -0.04 3.26 3.41 3cx5M1 HIS 36 HB3 -0.42 -0.03 0.16 -0.04 3.20 2.87 3cx5M1 HIS 36 HD2 0.08 0.20 -0.12 -0.04 6.97 7.08 3cx5M1 HIS 36 HE1 0.08 -0.04 -0.05 -0.04 7.75 7.69 3cx5M1 GLY 37 H 0.16 0.35 0.23 -0.55 8.43 8.63 3cx5M1 GLY 37 HA2 0.12 0.17 0.66 -0.51 4.01 4.44 3cx5M1 GLY 37 HA3 0.05 -0.01 0.23 -0.51 4.01 3.77 3cx5M1 GLY 38 H 0.35 0.49 -0.12 -0.55 8.43 8.61 3cx5M1 GLY 38 HA2 0.19 0.12 0.21 -0.51 4.01 4.02 3cx5M1 GLY 38 HA3 0.15 -0.01 -0.29 -0.51 4.01 3.35 3cx5M1 SER 39 H 0.04 0.27 0.08 -0.55 8.46 8.30 3cx5M1 SER 39 HA 0.00 -0.08 0.31 -0.75 4.49 3.97 3cx5M1 SER 39 HB2 -0.04 0.21 -0.15 -0.04 3.95 3.93 3cx5M1 SER 39 HB3 -0.02 -0.00 0.10 -0.04 3.93 3.96 3cx5M1 ARG 40 H -0.13 0.46 -0.26 -0.55 8.46 7.98 3cx5M1 ARG 40 HA -0.20 0.39 0.32 -0.75 4.34 4.10 3cx5M1 ARG 40 HB2 -0.39 -0.02 0.02 -0.04 1.90 1.47 3cx5M1 ARG 40 HB3 -0.74 -0.01 -0.03 -0.04 1.80 0.98 3cx5M1 ARG 40 HG2 -0.39 -0.05 -0.31 -0.04 1.67 0.87 3cx5M1 ARG 40 HG3 -0.46 -0.09 -0.15 -0.04 1.67 0.93 3cx5M1 ARG 40 HD2 -1.38 0.07 -0.23 -0.04 3.22 1.64 3cx5M1 ARG 40 HD3 -0.45 -0.01 -0.10 -0.04 3.22 2.62 3cx5M1 TYR 41 H 0.03 0.36 -0.41 -0.55 8.29 7.72 3cx5M1 TYR 41 HA 0.06 0.16 0.64 -0.75 4.56 4.66 3cx5M1 TYR 41 HB2 0.22 0.05 -0.11 -0.04 3.06 3.18 3cx5M1 TYR 41 HB3 0.11 -0.01 0.05 -0.04 2.98 3.09 3cx5M1 TYR 41 HD2 0.04 -0.04 -0.13 -0.04 7.15 6.97 3cx5M1 TYR 41 HE2 -0.02 0.15 -0.04 -0.04 6.85 6.89 3cx5M1 ALA 42 H 0.07 0.26 -0.42 -0.55 8.40 7.76 3cx5M1 ALA 42 HA -0.38 -0.09 0.30 -0.75 4.34 3.41 3cx5M1 ALA 42 HB3 -0.15 0.03 0.05 -0.04 1.41 1.30 3cx5M1 THR 43 H -0.09 0.06 0.18 -0.55 8.28 7.88 3cx5M1 THR 43 HA 0.06 0.15 0.43 -0.75 4.39 4.28 3cx5M1 THR 43 HB 0.02 -0.12 0.07 -0.04 4.32 4.25 3cx5M1 THR 43 HG23 0.04 -0.00 -0.02 -0.04 1.22 1.19 3cx5M1 LYS 44 H -0.13 0.04 -0.07 -0.55 8.42 7.70 3cx5M1 LYS 44 HA -0.02 0.24 0.74 -0.75 4.32 4.52 3cx5M1 LYS 44 HB2 -0.06 -0.11 -0.07 -0.04 1.87 1.59 3cx5M1 LYS 44 HB3 -0.01 0.07 -0.12 -0.04 1.79 1.69 3cx5M1 LYS 44 HG2 -0.01 0.08 -0.02 -0.04 1.46 1.47 3cx5M1 LYS 44 HG3 -0.02 -0.02 -0.26 -0.04 1.46 1.12 3cx5M1 LYS 44 HD2 -0.03 -0.14 -0.03 -0.04 1.69 1.46 3cx5M1 LYS 44 HD3 -0.00 0.15 -0.07 -0.04 1.68 1.72 3cx5M1 LYS 44 HE2 -0.00 0.03 -0.02 -0.04 2.99 2.96 3cx5M1 LYS 44 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.89 3cx5M1 ASP 45 H -0.00 0.16 0.04 -0.55 8.40 8.05 3cx5M1 ASP 45 HA -0.01 0.12 0.35 -0.75 4.63 4.35 3cx5M1 ASP 45 HB2 0.01 -0.06 0.16 -0.04 2.71 2.78 3cx5M1 ASP 45 HB3 0.00 -0.00 0.04 -0.04 2.70 2.69 3cx5M1 GLY 46 H 0.01 0.29 0.13 -0.55 8.43 8.30 3cx5M1 GLY 46 HA2 0.14 0.08 0.01 -0.51 4.01 3.73 3cx5M1 GLY 46 HA3 0.31 0.06 0.52 -0.51 4.01 4.39 3cx5M1 VAL 47 H -0.13 0.58 -0.14 -0.55 8.24 8.00 3cx5M1 VAL 47 HA -0.18 0.04 0.29 -0.75 4.13 3.52 3cx5M1 VAL 47 HB -0.63 0.00 0.02 -0.04 2.12 1.47 3cx5M1 VAL 47 HG13 -0.19 0.03 -0.13 -0.04 0.97 0.64 3cx5M1 VAL 47 HG23 -0.14 0.08 -0.11 -0.04 0.95 0.73 3cx5M1 ALA 48 H -0.29 0.13 -0.17 -0.55 8.40 7.53 3cx5M1 ALA 48 HA -0.04 0.16 0.39 -0.75 4.34 4.10 3cx5M1 ALA 48 HB3 0.01 0.06 -0.10 -0.04 1.41 1.34 3cx5M1 HIS 49 H 0.10 0.07 -0.36 -0.55 8.41 7.68 3cx5M1 HIS 49 HA 0.07 0.08 0.41 -0.75 4.63 4.43 3cx5M1 HIS 49 HB2 0.05 0.24 0.20 -0.04 3.26 3.71 3cx5M1 HIS 49 HB3 0.06 0.14 0.20 -0.04 3.20 3.56 3cx5M1 HIS 49 HD2 0.08 0.00 0.09 -0.04 6.97 7.09 3cx5M1 HIS 49 HE1 0.12 0.19 0.15 -0.04 7.75 8.17 3cx5M1 LEU 50 H -0.05 0.48 -0.05 -0.55 8.37 8.21 3cx5M1 LEU 50 HA -0.18 0.03 0.33 -0.75 4.35 3.78 3cx5M1 LEU 50 HB2 -0.13 0.05 0.09 -0.04 1.64 1.61 3cx5M1 LEU 50 HB3 -0.06 -0.04 -0.04 -0.04 1.64 1.46 3cx5M1 LEU 50 HG -0.39 0.11 0.03 -0.04 1.64 1.34 3cx5M1 LEU 50 HD13 -0.76 -0.02 -0.08 -0.04 0.93 0.03 3cx5M1 LEU 50 HD23 -0.32 -0.01 -0.07 -0.04 0.89 0.45 3cx5M1 LEU 51 H 0.07 0.55 -0.26 -0.55 8.37 8.18 3cx5M1 LEU 51 HA 0.28 -0.01 0.37 -0.75 4.35 4.24 3cx5M1 LEU 51 HB2 0.19 -0.00 0.08 -0.04 1.64 1.87 3cx5M1 LEU 51 HB3 0.22 0.13 0.11 -0.04 1.64 2.06 3cx5M1 LEU 51 HG 0.20 -0.00 -0.25 -0.04 1.64 1.55 3cx5M1 LEU 51 HD13 0.26 -0.00 0.00 -0.04 0.93 1.14 3cx5M1 LEU 51 HD23 -0.18 0.01 -0.12 -0.04 0.89 0.56 3cx5M1 ASN 52 H 0.17 0.48 -0.25 -0.55 8.53 8.38 3cx5M1 ASN 52 HA 0.19 -0.01 0.32 -0.75 4.76 4.52 3cx5M1 ASN 52 HB2 0.20 0.08 0.08 -0.04 2.88 3.19 3cx5M1 ASN 52 HB3 0.24 0.12 0.14 -0.04 2.79 3.24 3cx5M1 ASN 52 HD21 0.17 0.33 -0.11 -0.04 7.03 7.38 3cx5M1 ASN 52 HD22 0.21 -0.02 -0.11 -0.04 7.74 7.77 3cx5M1 ARG 53 H 0.10 0.43 -0.24 -0.55 8.46 8.20 3cx5M1 ARG 53 HA 0.10 0.06 0.44 -0.75 4.34 4.19 3cx5M1 ARG 53 HB2 -0.07 0.09 0.12 -0.04 1.90 2.00 3cx5M1 ARG 53 HB3 -0.07 -0.05 0.00 -0.04 1.80 1.64 3cx5M1 ARG 53 HG2 -0.05 -0.04 -0.03 -0.04 1.67 1.51 3cx5M1 ARG 53 HG3 0.01 -0.01 0.06 -0.04 1.67 1.68 3cx5M1 ARG 53 HD2 0.16 0.02 -0.05 -0.04 3.22 3.30 3cx5M1 ARG 53 HD3 0.18 -0.04 -0.13 -0.04 3.22 3.19 3cx5M1 PHE 54 H 0.24 0.32 -0.38 -0.55 8.34 7.96 3cx5M1 PHE 54 HA 0.01 -0.05 0.49 -0.75 4.62 4.32 3cx5M1 PHE 54 HB2 0.14 0.13 0.15 -0.04 3.15 3.53 3cx5M1 PHE 54 HB3 0.07 0.02 -0.07 -0.04 3.06 3.04 3cx5M1 PHE 54 HD2 -0.03 0.03 -0.01 -0.04 7.28 7.23 3cx5M1 PHE 54 HE2 0.00 -0.12 -0.01 -0.04 7.38 7.21 3cx5M1 PHE 54 HZ 0.06 0.04 -0.13 -0.04 7.32 7.25 3cx5M1 ASN 55 H 0.16 0.37 -0.28 -0.55 8.53 8.24 3cx5M1 ASN 55 HA -0.13 -0.04 0.40 -0.75 4.76 4.24 3cx5M1 ASN 55 HB2 0.08 0.22 0.11 -0.04 2.88 3.25 3cx5M1 ASN 55 HB3 -0.43 -0.09 -0.06 -0.04 2.79 2.17 3cx5M1 ASN 55 HD21 0.23 -0.02 -0.12 -0.04 7.03 7.09 3cx5M1 ASN 55 HD22 0.11 -0.05 -0.05 -0.04 7.74 7.71 3cx5M1 PHE 56 H -0.37 0.11 0.16 -0.55 8.34 7.69 3cx5M1 PHE 56 HA -0.12 -0.00 0.31 -0.75 4.62 4.05 3cx5M1 PHE 56 HB2 0.01 0.33 0.19 -0.04 3.15 3.64 3cx5M1 PHE 56 HB3 -0.05 -0.08 0.16 -0.04 3.06 3.04 3cx5M1 PHE 56 HD2 -0.18 0.08 -0.19 -0.04 7.28 6.96 3cx5M1 PHE 56 HE2 -0.21 0.01 -0.27 -0.04 7.38 6.87 3cx5M1 PHE 56 HZ 0.15 0.01 -0.11 -0.04 7.32 7.33 3cx5M1 GLN 57 H 0.02 0.40 -0.17 -0.55 8.47 8.18 3cx5M1 GLN 57 HA 0.02 0.02 0.56 -0.75 4.36 4.22 3cx5M1 GLN 57 HB2 0.13 0.21 0.16 -0.04 2.15 2.60 3cx5M1 GLN 57 HB3 0.04 -0.31 0.24 -0.04 2.02 1.94 3cx5M1 GLN 57 HG2 -0.05 0.27 -0.04 -0.04 2.40 2.54 3cx5M1 GLN 57 HG3 -0.34 -0.11 0.07 -0.04 2.39 1.97 3cx5M1 GLN 57 HE21 -0.03 -0.02 0.07 -0.04 6.97 6.95 3cx5M1 GLN 57 HE22 -0.04 -0.15 0.14 -0.04 7.69 7.60 3cx5M1 ASN 58 H 0.01 0.01 0.19 -0.55 8.53 8.20 3cx5M1 ASN 58 HA -0.01 0.06 0.49 -0.75 4.76 4.54 3cx5M1 ASN 58 HB2 -0.00 -0.09 0.15 -0.04 2.88 2.89 3cx5M1 ASN 58 HB3 -0.00 0.24 0.05 -0.04 2.79 3.04 3cx5M1 ASN 58 HD21 0.09 0.01 0.07 -0.04 7.03 7.16 3cx5M1 ASN 58 HD22 0.06 0.06 0.04 -0.04 7.74 7.87 3cx5M1 THR 59 H -0.04 0.68 0.35 -0.55 8.28 8.72 3cx5M1 THR 59 HA -0.11 0.16 1.02 -0.75 4.39 4.71 3cx5M1 THR 59 HB -0.07 0.16 0.09 -0.04 4.32 4.46 3cx5M1 THR 59 HG23 -0.11 0.03 -0.16 -0.04 1.22 0.94 3cx5M1 ASN 60 H -0.04 0.74 0.25 -0.55 8.53 8.93 3cx5M1 ASN 60 HA -0.02 0.02 0.32 -0.75 4.76 4.33 3cx5M1 ASN 60 HB2 -0.00 0.02 0.10 -0.04 2.88 2.96 3cx5M1 ASN 60 HB3 -0.00 -0.01 0.05 -0.04 2.79 2.78 3cx5M1 ASN 60 HD21 -0.03 0.06 -0.06 -0.04 7.03 6.96 3cx5M1 ASN 60 HD22 -0.01 -0.00 0.00 -0.04 7.74 7.69 3cx5M1 THR 61 H -0.02 0.02 -0.29 -0.55 8.28 7.44 3cx5M1 THR 61 HA -0.01 0.27 1.00 -0.75 4.39 4.89 3cx5M1 THR 61 HB -0.02 0.00 0.07 -0.04 4.32 4.33 3cx5M1 THR 61 HG23 -0.01 0.01 -0.12 -0.04 1.22 1.06 3cx5M1 ARG 62 H -0.03 0.13 -0.14 -0.55 8.46 7.87 3cx5M1 ARG 62 HA -0.01 0.11 0.74 -0.75 4.34 4.43 3cx5M1 ARG 62 HB2 -0.04 0.09 -0.22 -0.04 1.90 1.69 3cx5M1 ARG 62 HB3 -0.05 -0.02 -0.01 -0.04 1.80 1.68 3cx5M1 ARG 62 HG2 -0.02 0.09 -0.21 -0.04 1.67 1.50 3cx5M1 ARG 62 HG3 -0.00 -0.07 0.02 -0.04 1.67 1.58 3cx5M1 ARG 62 HD2 0.02 -0.01 -0.19 -0.04 3.22 3.00 3cx5M1 ARG 62 HD3 -0.02 0.04 -0.09 -0.04 3.22 3.11 3cx5M1 SER 63 H 0.00 0.14 0.12 -0.55 8.46 8.18 3cx5M1 SER 63 HA 0.01 0.10 0.59 -0.75 4.49 4.43 3cx5M1 SER 63 HB2 0.03 -0.02 0.16 -0.04 3.95 4.07 3cx5M1 SER 63 HB3 0.02 0.15 0.13 -0.04 3.93 4.18 3cx5M1 ALA 64 H 0.02 0.10 0.13 -0.55 8.40 8.10 3cx5M1 ALA 64 HA 0.02 0.27 0.31 -0.75 4.34 4.19 3cx5M1 ALA 64 HB3 0.03 -0.01 0.11 -0.04 1.41 1.50 3cx5M1 LEU 65 H 0.03 0.01 -0.17 -0.55 8.37 7.69 3cx5M1 LEU 65 HA 0.03 0.13 0.36 -0.75 4.35 4.12 3cx5M1 LEU 65 HB2 0.02 0.04 0.09 -0.04 1.64 1.74 3cx5M1 LEU 65 HB3 0.02 -0.08 0.08 -0.04 1.64 1.62 3cx5M1 LEU 65 HG 0.02 0.01 -0.25 -0.04 1.64 1.37 3cx5M1 LEU 65 HD13 0.02 0.01 0.02 -0.04 0.93 0.94 3cx5M1 LEU 65 HD23 0.01 0.01 -0.02 -0.04 0.89 0.85 3cx5M1 LYS 66 H 0.02 0.03 -0.20 -0.55 8.42 7.71 3cx5M1 LYS 66 HA 0.03 0.06 0.39 -0.75 4.32 4.04 3cx5M1 LYS 66 HB2 0.02 -0.04 0.11 -0.04 1.87 1.91 3cx5M1 LYS 66 HB3 0.02 0.05 0.08 -0.04 1.79 1.90 3cx5M1 LYS 66 HG2 0.04 0.04 -0.14 -0.04 1.46 1.35 3cx5M1 LYS 66 HG3 0.03 -0.01 0.06 -0.04 1.46 1.49 3cx5M1 LYS 66 HD2 0.01 -0.02 0.03 -0.04 1.69 1.68 3cx5M1 LYS 66 HD3 0.01 0.02 0.03 -0.04 1.68 1.71 3cx5M1 LYS 66 HE2 0.03 0.02 -0.02 -0.04 2.99 2.98 3cx5M1 LYS 66 HE3 0.02 -0.01 0.00 -0.04 2.99 2.96 3cx5M1 LEU 67 H 0.03 0.49 -0.28 -0.55 8.37 8.06 3cx5M1 LEU 67 HA 0.10 -0.00 0.32 -0.75 4.35 4.01 3cx5M1 LEU 67 HB2 -0.02 0.01 -0.00 -0.04 1.64 1.59 3cx5M1 LEU 67 HB3 0.02 0.17 0.13 -0.04 1.64 1.91 3cx5M1 LEU 67 HG 0.01 -0.00 -0.22 -0.04 1.64 1.38 3cx5M1 LEU 67 HD13 -0.07 -0.03 -0.03 -0.04 0.93 0.76 3cx5M1 LEU 67 HD23 -0.24 0.02 -0.06 -0.04 0.89 0.58 3cx5M1 VAL 68 H 0.06 0.51 -0.11 -0.55 8.24 8.16 3cx5M1 VAL 68 HA 0.13 0.04 0.40 -0.75 4.13 3.94 3cx5M1 VAL 68 HB 0.04 0.06 0.19 -0.04 2.12 2.38 3cx5M1 VAL 68 HG13 0.04 -0.01 -0.07 -0.04 0.97 0.89 3cx5M1 VAL 68 HG23 0.06 0.04 0.08 -0.04 0.95 1.09 3cx5M1 ARG 69 H 0.04 0.53 -0.05 -0.55 8.46 8.43 3cx5M1 ARG 69 HA 0.02 0.03 0.41 -0.75 4.34 4.05 3cx5M1 ARG 69 HB2 0.02 0.02 0.10 -0.04 1.90 1.99 3cx5M1 ARG 69 HB3 0.01 -0.03 0.06 -0.04 1.80 1.80 3cx5M1 ARG 69 HG2 0.03 0.46 0.16 -0.04 1.67 2.27 3cx5M1 ARG 69 HG3 0.02 -0.09 -0.03 -0.04 1.67 1.53 3cx5M1 ARG 69 HD2 0.02 -0.00 -0.03 -0.04 3.22 3.17 3cx5M1 ARG 69 HD3 0.02 -0.03 0.01 -0.04 3.22 3.17 3cx5M1 GLU 70 H 0.05 0.74 -0.06 -0.55 8.60 8.78 3cx5M1 GLU 70 HA -0.02 0.01 0.50 -0.75 4.29 4.03 3cx5M1 GLU 70 HB2 0.11 0.18 0.17 -0.04 2.09 2.51 3cx5M1 GLU 70 HB3 -0.00 -0.04 -0.06 -0.04 1.99 1.84 3cx5M1 GLU 70 HG2 0.01 -0.03 0.04 -0.04 2.34 2.31 3cx5M1 GLU 70 HG3 0.04 0.00 0.04 -0.04 2.34 2.38 3cx5M1 SER 71 H 0.10 0.69 -0.04 -0.55 8.46 8.67 3cx5M1 SER 71 HA -0.09 -0.04 0.39 -0.75 4.49 4.00 3cx5M1 SER 71 HB2 0.11 0.04 -0.06 -0.04 3.95 4.00 3cx5M1 SER 71 HB3 0.37 -0.08 0.02 -0.04 3.93 4.19 3cx5M1 GLU 72 H 0.03 0.44 -0.24 -0.55 8.60 8.28 3cx5M1 GLU 72 HA 0.01 0.04 0.55 -0.75 4.29 4.13 3cx5M1 GLU 72 HB2 0.01 0.09 0.18 -0.04 2.09 2.32 3cx5M1 GLU 72 HB3 0.00 -0.06 0.05 -0.04 1.99 1.94 3cx5M1 GLU 72 HG2 0.01 -0.05 0.08 -0.04 2.34 2.35 3cx5M1 GLU 72 HG3 0.03 0.40 0.16 -0.04 2.34 2.89 3cx5M1 LEU 73 H -0.02 0.40 -0.13 -0.55 8.37 8.07 3cx5M1 LEU 73 HA -0.02 0.02 0.46 -0.75 4.35 4.06 3cx5M1 LEU 73 HB2 -0.03 0.17 0.27 -0.04 1.64 2.00 3cx5M1 LEU 73 HB3 -0.05 -0.03 -0.01 -0.04 1.64 1.51 3cx5M1 LEU 73 HG -0.02 -0.05 0.04 -0.04 1.64 1.57 3cx5M1 LEU 73 HD13 -0.01 -0.01 0.04 -0.04 0.93 0.90 3cx5M1 LEU 73 HD23 -0.01 0.02 0.03 -0.04 0.89 0.89 3cx5M1 LEU 74 H -0.08 0.35 -0.14 -0.55 8.37 7.96 3cx5M1 LEU 74 HA -0.04 0.15 0.86 -0.75 4.35 4.57 3cx5M1 LEU 74 HB2 -0.05 -0.05 0.06 -0.04 1.64 1.56 3cx5M1 LEU 74 HB3 -0.11 -0.04 0.08 -0.04 1.64 1.53 3cx5M1 LEU 74 HG -0.28 0.14 0.02 -0.04 1.64 1.48 3cx5M1 LEU 74 HD13 -0.28 0.01 -0.06 -0.04 0.93 0.57 3cx5M1 LEU 74 HD23 -0.67 -0.03 -0.04 -0.04 0.89 0.11 3cx5M1 GLY 75 H -0.01 0.23 -0.39 -0.55 8.43 7.72 3cx5M1 GLY 75 HA2 -0.01 0.07 0.35 -0.51 4.01 3.91 3cx5M1 GLY 75 HA3 0.00 0.03 0.71 -0.51 4.01 4.24 3cx5M1 GLY 76 H 0.02 0.59 0.29 -0.55 8.43 8.79 3cx5M1 GLY 76 HA2 -0.09 0.23 0.93 -0.51 4.01 4.58 3cx5M1 GLY 76 HA3 0.00 -0.08 0.31 -0.51 4.01 3.73 3cx5M1 THR 77 H -0.22 0.53 0.39 -0.55 8.28 8.44 3cx5M1 THR 77 HA -0.14 0.16 0.90 -0.75 4.39 4.55 3cx5M1 THR 77 HB -0.06 0.05 0.05 -0.04 4.32 4.32 3cx5M1 THR 77 HG23 -0.04 -0.00 -0.15 -0.04 1.22 0.99 3cx5M1 PHE 78 H -0.03 0.19 0.21 -0.55 8.34 8.16 3cx5M1 PHE 78 HA -0.16 0.35 1.13 -0.75 4.62 5.18 3cx5M1 PHE 78 HB2 -0.66 -0.02 0.03 -0.04 3.15 2.46 3cx5M1 PHE 78 HB3 -1.77 0.03 -0.01 -0.04 3.06 1.27 3cx5M1 PHE 78 HD2 -0.03 0.05 -0.09 -0.04 7.28 7.18 3cx5M1 PHE 78 HE2 0.20 0.02 -0.10 -0.04 7.38 7.46 3cx5M1 PHE 78 HZ 0.00 -0.03 -0.13 -0.04 7.32 7.12 3cx5M1 LYS 79 H 0.03 0.54 0.34 -0.55 8.42 8.77 3cx5M1 LYS 79 HA 0.06 0.10 0.65 -0.75 4.32 4.37 3cx5M1 LYS 79 HB2 0.03 0.10 -0.18 -0.04 1.87 1.77 3cx5M1 LYS 79 HB3 0.06 -0.04 -0.09 -0.04 1.79 1.68 3cx5M1 LYS 79 HG2 0.06 -0.04 -0.12 -0.04 1.46 1.32 3cx5M1 LYS 79 HG3 0.11 -0.03 -0.38 -0.04 1.46 1.12 3cx5M1 LYS 79 HD2 0.12 -0.11 0.13 -0.04 1.69 1.79 3cx5M1 LYS 79 HD3 0.07 0.01 0.04 -0.04 1.68 1.76 3cx5M1 LYS 79 HE2 0.07 -0.06 -0.06 -0.04 2.99 2.91 3cx5M1 LYS 79 HE3 0.10 0.06 -0.19 -0.04 2.99 2.92 3cx5M1 SER 80 H 0.23 0.26 0.15 -0.55 8.46 8.55 3cx5M1 SER 80 HA 0.26 0.31 1.13 -0.75 4.49 5.45 3cx5M1 SER 80 HB2 0.40 -0.06 -0.04 -0.04 3.95 4.21 3cx5M1 SER 80 HB3 0.26 0.14 0.16 -0.04 3.93 4.45 3cx5M1 THR 81 H 0.15 0.73 0.32 -0.55 8.28 8.93 3cx5M1 THR 81 HA 0.11 0.18 0.98 -0.75 4.39 4.91 3cx5M1 THR 81 HB 0.09 -0.04 0.06 -0.04 4.32 4.38 3cx5M1 THR 81 HG23 0.07 -0.01 -0.18 -0.04 1.22 1.06 3cx5M1 LEU 82 H 0.09 0.21 0.19 -0.55 8.37 8.31 3cx5M1 LEU 82 HA 0.14 0.28 1.09 -0.75 4.35 5.10 3cx5M1 LEU 82 HB2 0.15 0.04 -0.02 -0.04 1.64 1.76 3cx5M1 LEU 82 HB3 0.07 -0.04 0.12 -0.04 1.64 1.75 3cx5M1 LEU 82 HG 0.05 0.00 -0.33 -0.04 1.64 1.32 3cx5M1 LEU 82 HD13 0.13 0.04 -0.08 -0.04 0.93 0.98 3cx5M1 LEU 82 HD23 0.02 0.01 -0.08 -0.04 0.89 0.79 3cx5M1 ASP 83 H 0.13 0.69 0.32 -0.55 8.40 8.99 3cx5M1 ASP 83 HA 0.04 0.18 0.61 -0.75 4.63 4.71 3cx5M1 ASP 83 HB2 0.09 -0.06 0.18 -0.04 2.71 2.88 3cx5M1 ASP 83 HB3 0.09 0.12 -0.06 -0.04 2.70 2.81 3cx5M1 ARG 84 H 0.06 0.20 0.13 -0.55 8.46 8.29 3cx5M1 ARG 84 HA -0.05 0.03 0.41 -0.75 4.34 3.98 3cx5M1 ARG 84 HB2 0.19 -0.04 0.11 -0.04 1.90 2.12 3cx5M1 ARG 84 HB3 -0.06 0.08 -0.04 -0.04 1.80 1.74 3cx5M1 ARG 84 HG2 -0.68 0.08 -0.00 -0.04 1.67 1.02 3cx5M1 ARG 84 HG3 -0.34 0.13 0.00 -0.04 1.67 1.42 3cx5M1 ARG 84 HD2 -0.16 -0.07 -0.05 -0.04 3.22 2.90 3cx5M1 ARG 84 HD3 -0.12 -0.06 0.04 -0.04 3.22 3.05 3cx5M1 GLU 85 H 0.16 -0.02 -0.22 -0.55 8.60 7.98 3cx5M1 GLU 85 HA -0.01 0.21 0.77 -0.75 4.29 4.51 3cx5M1 GLU 85 HB2 0.28 0.03 -0.02 -0.04 2.09 2.33 3cx5M1 GLU 85 HB3 0.03 -0.05 0.07 -0.04 1.99 2.00 3cx5M1 GLU 85 HG2 -0.41 0.02 -0.05 -0.04 2.34 1.86 3cx5M1 GLU 85 HG3 -1.16 0.02 -0.33 -0.04 2.34 0.84 3cx5M1 TYR 86 H 0.22 -0.03 0.01 -0.55 8.29 7.94 3cx5M1 TYR 86 HA 0.10 0.30 1.23 -0.75 4.56 5.45 3cx5M1 TYR 86 HB2 0.05 -0.06 -0.11 -0.04 3.06 2.90 3cx5M1 TYR 86 HB3 0.01 0.04 -0.05 -0.04 2.98 2.94 3cx5M1 TYR 86 HD2 -0.12 0.00 -0.30 -0.04 7.15 6.69 3cx5M1 TYR 86 HE2 -0.37 0.06 -0.12 -0.04 6.85 6.38 3cx5M1 ILE 87 H 0.26 0.57 0.25 -0.55 8.25 8.78 3cx5M1 ILE 87 HA 0.19 0.20 0.77 -0.75 4.18 4.58 3cx5M1 ILE 87 HB 0.23 -0.01 0.13 -0.04 1.89 2.20 3cx5M1 ILE 87 HG12 0.20 -0.03 -0.02 -0.04 1.49 1.60 3cx5M1 ILE 87 HG13 0.23 -0.00 -0.54 -0.04 1.21 0.86 3cx5M1 ILE 87 HG23 0.22 -0.00 -0.15 -0.04 0.93 0.95 3cx5M1 ILE 87 HD13 0.25 -0.01 -0.04 -0.04 0.88 1.03 3cx5M1 THR 88 H 0.14 0.80 0.26 -0.55 8.28 8.92 3cx5M1 THR 88 HA 0.06 0.31 1.20 -0.75 4.39 5.21 3cx5M1 THR 88 HB 0.06 -0.05 0.09 -0.04 4.32 4.38 3cx5M1 THR 88 HG23 0.00 0.00 -0.27 -0.04 1.22 0.91 3cx5M1 LEU 89 H 0.08 0.58 0.29 -0.55 8.37 8.78 3cx5M1 LEU 89 HA 0.27 0.19 0.98 -0.75 4.35 5.04 3cx5M1 LEU 89 HB2 0.07 -0.02 0.26 -0.04 1.64 1.91 3cx5M1 LEU 89 HB3 0.21 -0.00 0.06 -0.04 1.64 1.86 3cx5M1 LEU 89 HG 0.02 -0.00 -0.07 -0.04 1.64 1.55 3cx5M1 LEU 89 HD13 0.03 -0.02 -0.05 -0.04 0.93 0.85 3cx5M1 LEU 89 HD23 -0.34 0.00 -0.02 -0.04 0.89 0.50 3cx5M1 LYS 90 H 0.26 0.85 0.44 -0.55 8.42 9.42 3cx5M1 LYS 90 HA 0.15 0.36 1.25 -0.75 4.32 5.33 3cx5M1 LYS 90 HB2 0.08 -0.08 -0.12 -0.04 1.87 1.71 3cx5M1 LYS 90 HB3 0.09 -0.01 0.04 -0.04 1.79 1.87 3cx5M1 LYS 90 HG2 0.03 0.01 -0.25 -0.04 1.46 1.21 3cx5M1 LYS 90 HG3 0.04 0.05 -0.01 -0.04 1.46 1.51 3cx5M1 LYS 90 HD2 0.02 -0.04 -0.12 -0.04 1.69 1.51 3cx5M1 LYS 90 HD3 0.02 -0.02 -0.13 -0.04 1.68 1.50 3cx5M1 LYS 90 HE2 -0.03 0.01 -0.13 -0.04 2.99 2.80 3cx5M1 LYS 90 HE3 -0.02 -0.01 -0.11 -0.04 2.99 2.81 3cx5M1 ALA 91 H 0.14 0.62 0.44 -0.55 8.40 9.06 3cx5M1 ALA 91 HA -0.05 0.36 1.04 -0.75 4.34 4.93 3cx5M1 ALA 91 HB3 0.21 -0.02 0.01 -0.04 1.41 1.57 3cx5M1 THR 92 H -0.16 0.55 0.35 -0.55 8.28 8.47 3cx5M1 THR 92 HA -0.26 0.28 1.05 -0.75 4.39 4.70 3cx5M1 THR 92 HB -0.12 -0.05 0.14 -0.04 4.32 4.24 3cx5M1 THR 92 HG23 -0.15 0.00 -0.05 -0.04 1.22 0.97 3cx5M1 PHE 93 H -0.78 0.68 0.36 -0.55 8.34 8.05 3cx5M1 PHE 93 HA -0.27 0.29 0.89 -0.75 4.62 4.78 3cx5M1 PHE 93 HB2 -0.52 0.02 0.00 -0.04 3.15 2.61 3cx5M1 PHE 93 HB3 -1.21 -0.00 -0.25 -0.04 3.06 1.56 3cx5M1 PHE 93 HD2 -0.42 0.12 -0.55 -0.04 7.28 6.39 3cx5M1 PHE 93 HE2 -0.07 0.01 -0.24 -0.04 7.38 7.04 3cx5M1 PHE 93 HZ -0.01 -0.02 -0.24 -0.04 7.32 7.01 3cx5M1 LEU 94 H 0.07 0.35 0.22 -0.55 8.37 8.47 3cx5M1 LEU 94 HA -0.05 0.22 0.76 -0.75 4.35 4.52 3cx5M1 LEU 94 HB2 0.07 0.02 0.25 -0.04 1.64 1.95 3cx5M1 LEU 94 HB3 0.03 -0.07 0.16 -0.04 1.64 1.71 3cx5M1 LEU 94 HG -0.00 0.16 0.25 -0.04 1.64 2.01 3cx5M1 LEU 94 HD13 0.00 0.06 0.14 -0.04 0.93 1.09 3cx5M1 LEU 94 HD23 -0.03 -0.02 0.07 -0.04 0.89 0.87 3cx5M1 LYS 95 H -0.06 0.61 0.26 -0.55 8.42 8.68 3cx5M1 LYS 95 HA 0.00 0.03 0.27 -0.75 4.32 3.86 3cx5M1 LYS 95 HB2 -0.05 0.07 -0.14 -0.04 1.87 1.71 3cx5M1 LYS 95 HB3 0.01 -0.05 0.12 -0.04 1.79 1.83 3cx5M1 LYS 95 HG2 0.05 -0.09 -0.17 -0.04 1.46 1.21 3cx5M1 LYS 95 HG3 0.02 0.01 0.04 -0.04 1.46 1.49 3cx5M1 LYS 95 HD2 -0.02 0.09 0.04 -0.04 1.69 1.76 3cx5M1 LYS 95 HD3 -0.00 0.06 0.06 -0.04 1.68 1.76 3cx5M1 LYS 95 HE2 0.01 0.03 0.06 -0.04 2.99 3.04 3cx5M1 LYS 95 HE3 0.03 -0.09 -0.01 -0.04 2.99 2.87 3cx5M1 ASP 96 H 0.07 0.14 -0.12 -0.55 8.40 7.94 3cx5M1 ASP 96 HA 0.10 0.05 0.40 -0.75 4.63 4.43 3cx5M1 ASP 96 HB2 0.05 0.04 0.06 -0.04 2.71 2.82 3cx5M1 ASP 96 HB3 0.05 0.01 0.11 -0.04 2.70 2.83 3cx5M1 ASP 97 H 0.21 0.62 -0.38 -0.55 8.40 8.30 3cx5M1 ASP 97 HA 0.05 0.14 0.71 -0.75 4.63 4.77 3cx5M1 ASP 97 HB2 0.26 0.16 0.04 -0.04 2.71 3.13 3cx5M1 ASP 97 HB3 0.16 -0.12 0.12 -0.04 2.70 2.82 3cx5M1 LEU 98 H 0.17 0.35 -0.34 -0.55 8.37 8.00 3cx5M1 LEU 98 HA -0.11 -0.00 0.17 -0.75 4.35 3.66 3cx5M1 LEU 98 HB2 0.29 0.15 0.07 -0.04 1.64 2.11 3cx5M1 LEU 98 HB3 0.15 0.03 0.03 -0.04 1.64 1.80 3cx5M1 LEU 98 HG 0.17 -0.02 -0.36 -0.04 1.64 1.39 3cx5M1 LEU 98 HD13 0.28 -0.00 -0.10 -0.04 0.93 1.07 3cx5M1 LEU 98 HD23 0.37 -0.02 -0.13 -0.04 0.89 1.07 3cx5M1 PRO 99 HA -0.66 0.03 0.38 -0.51 4.44 3.68 3cx5M1 PRO 99 HB2 -0.40 0.05 -0.05 -0.04 2.28 1.84 3cx5M1 PRO 99 HB3 -1.47 0.03 0.05 -0.04 2.02 0.59 3cx5M1 PRO 99 HG2 -0.17 -0.00 -0.03 -0.04 2.03 1.78 3cx5M1 PRO 99 HG3 -0.25 0.08 0.01 -0.04 2.03 1.83 3cx5M1 PRO 99 HD2 -0.10 0.13 -0.32 -0.04 3.68 3.35 3cx5M1 PRO 99 HD3 -0.43 0.09 0.02 -0.04 3.65 3.29 3cx5M1 TYR 100 H -0.06 0.33 -0.19 -0.55 8.29 7.82 3cx5M1 TYR 100 HA -0.21 0.03 0.36 -0.75 4.56 3.98 3cx5M1 TYR 100 HB2 -0.21 -0.01 0.08 -0.04 3.06 2.89 3cx5M1 TYR 100 HB3 -0.37 0.17 0.10 -0.04 2.98 2.83 3cx5M1 TYR 100 HD2 -0.80 0.01 -0.19 -0.04 7.15 6.13 3cx5M1 TYR 100 HE2 -0.15 0.00 -0.10 -0.04 6.85 6.57 3cx5M1 TYR 101 H -0.03 0.38 -0.20 -0.55 8.29 7.89 3cx5M1 TYR 101 HA 0.09 0.02 0.38 -0.75 4.56 4.29 3cx5M1 TYR 101 HB2 -0.73 0.11 -0.05 -0.04 3.06 2.35 3cx5M1 TYR 101 HB3 -0.17 -0.03 -0.07 -0.04 2.98 2.68 3cx5M1 TYR 101 HD2 -0.50 0.12 -0.16 -0.04 7.15 6.57 3cx5M1 TYR 101 HE2 -0.39 0.01 -0.16 -0.04 6.85 6.27 3cx5M1 VAL 102 H -0.06 0.45 -0.25 -0.55 8.24 7.83 3cx5M1 VAL 102 HA 0.06 0.05 0.37 -0.75 4.13 3.85 3cx5M1 VAL 102 HB -0.05 0.11 0.06 -0.04 2.12 2.19 3cx5M1 VAL 102 HG13 0.07 -0.02 -0.28 -0.04 0.97 0.70 3cx5M1 VAL 102 HG23 0.10 0.06 -0.09 -0.04 0.95 0.98 3cx5M1 ASN 103 H -0.15 0.55 -0.13 -0.55 8.53 8.25 3cx5M1 ASN 103 HA -0.10 -0.03 0.41 -0.75 4.76 4.28 3cx5M1 ASN 103 HB2 -0.25 0.16 0.14 -0.04 2.88 2.90 3cx5M1 ASN 103 HB3 -0.19 -0.05 -0.01 -0.04 2.79 2.50 3cx5M1 ASN 103 HD21 -0.08 -0.00 -0.06 -0.04 7.03 6.85 3cx5M1 ASN 103 HD22 -0.15 0.01 -0.07 -0.04 7.74 7.49 3cx5M1 ALA 104 H -0.23 0.46 -0.22 -0.55 8.40 7.87 3cx5M1 ALA 104 HA -0.24 0.00 0.36 -0.75 4.34 3.70 3cx5M1 ALA 104 HB3 -0.23 0.03 0.03 -0.04 1.41 1.20 3cx5M1 LEU 105 H 0.04 0.56 -0.16 -0.55 8.37 8.26 3cx5M1 LEU 105 HA -0.04 0.00 0.32 -0.75 4.35 3.87 3cx5M1 LEU 105 HB2 0.07 0.12 0.08 -0.04 1.64 1.86 3cx5M1 LEU 105 HB3 0.04 -0.03 -0.02 -0.04 1.64 1.60 3cx5M1 LEU 105 HG 0.35 0.09 0.01 -0.04 1.64 2.06 3cx5M1 LEU 105 HD13 0.21 -0.01 -0.16 -0.04 0.93 0.93 3cx5M1 LEU 105 HD23 0.44 -0.02 -0.17 -0.04 0.89 1.10 3cx5M1 ALA 106 H -0.06 0.43 -0.36 -0.55 8.40 7.86 3cx5M1 ALA 106 HA -0.08 0.07 0.37 -0.75 4.34 3.94 3cx5M1 ALA 106 HB3 -0.07 0.01 0.08 -0.04 1.41 1.39 3cx5M1 ASP 107 H -0.11 0.62 -0.16 -0.55 8.40 8.20 3cx5M1 ASP 107 HA -0.03 -0.02 0.34 -0.75 4.63 4.17 3cx5M1 ASP 107 HB2 -0.14 0.19 0.13 -0.04 2.71 2.85 3cx5M1 ASP 107 HB3 -0.09 -0.13 0.01 -0.04 2.70 2.45 3cx5M1 VAL 108 H -0.18 0.37 -0.43 -0.55 8.24 7.45 3cx5M1 VAL 108 HA -0.22 -0.02 0.33 -0.75 4.13 3.47 3cx5M1 VAL 108 HB -0.36 0.21 0.11 -0.04 2.12 2.04 3cx5M1 VAL 108 HG13 -0.43 -0.03 -0.06 -0.04 0.97 0.42 3cx5M1 VAL 108 HG23 -0.53 0.06 0.01 -0.04 0.95 0.45 3cx5M1 LEU 109 H -0.23 0.34 -0.12 -0.55 8.37 7.81 3cx5M1 LEU 109 HA -0.59 0.03 0.42 -0.75 4.35 3.46 3cx5M1 LEU 109 HB2 -0.16 0.06 0.06 -0.04 1.64 1.56 3cx5M1 LEU 109 HB3 -0.37 0.04 0.02 -0.04 1.64 1.28 3cx5M1 LEU 109 HG -0.27 0.12 0.05 -0.04 1.64 1.50 3cx5M1 LEU 109 HD13 -0.19 -0.01 -0.08 -0.04 0.93 0.61 3cx5M1 LEU 109 HD23 -0.98 -0.03 -0.07 -0.04 0.89 -0.24 3cx5M1 TYR 110 H 0.03 0.38 -0.20 -0.55 8.29 7.94 3cx5M1 TYR 110 HA -0.03 0.18 0.58 -0.75 4.56 4.55 3cx5M1 TYR 110 HB2 -0.06 0.04 -0.05 -0.04 3.06 2.94 3cx5M1 TYR 110 HB3 -0.07 -0.09 0.01 -0.04 2.98 2.79 3cx5M1 TYR 110 HD2 -0.03 0.00 -0.16 -0.04 7.15 6.92 3cx5M1 TYR 110 HE2 -0.02 0.06 -0.13 -0.04 6.85 6.73 3cx5M1 LYS 111 H 0.00 0.63 -0.04 -0.55 8.42 8.46 3cx5M1 LYS 111 HA -0.09 0.27 0.81 -0.75 4.32 4.55 3cx5M1 LYS 111 HB2 -0.00 -0.17 0.18 -0.04 1.87 1.84 3cx5M1 LYS 111 HB3 0.07 0.13 -0.18 -0.04 1.79 1.76 3cx5M1 LYS 111 HG2 0.12 0.08 0.06 -0.04 1.46 1.67 3cx5M1 LYS 111 HG3 -0.00 -0.15 0.13 -0.04 1.46 1.39 3cx5M1 LYS 111 HD2 0.04 -0.10 0.01 -0.04 1.69 1.60 3cx5M1 LYS 111 HD3 0.18 0.09 -0.05 -0.04 1.68 1.86 3cx5M1 LYS 111 HE2 -0.00 0.04 -0.00 -0.04 2.99 2.98 3cx5M1 LYS 111 HE3 -0.02 -0.13 0.00 -0.04 2.99 2.80 3cx5M1 THR 112 H -0.15 0.30 -0.01 -0.55 8.28 7.88 3cx5M1 THR 112 HA -0.21 0.04 0.75 -0.75 4.39 4.22 3cx5M1 THR 112 HB -0.57 -0.07 0.06 -0.04 4.32 3.69 3cx5M1 THR 112 HG23 -0.25 0.14 0.10 -0.04 1.22 1.17 3cx5M1 ALA 113 H -0.16 0.56 0.15 -0.55 8.40 8.41 3cx5M1 ALA 113 HA -0.05 0.13 0.26 -0.75 4.34 3.93 3cx5M1 ALA 113 HB3 -0.03 -0.03 -0.13 -0.04 1.41 1.18 3cx5M1 PHE 114 H -0.29 0.11 -0.14 -0.55 8.34 7.46 3cx5M1 PHE 114 HA -0.49 -0.01 0.25 -0.75 4.62 3.61 3cx5M1 PHE 114 HB2 -0.20 0.27 -0.20 -0.04 3.15 2.98 3cx5M1 PHE 114 HB3 -0.31 -0.09 0.17 -0.04 3.06 2.78 3cx5M1 PHE 114 HD2 -1.09 0.03 -0.10 -0.04 7.28 6.08 3cx5M1 PHE 114 HE2 -0.35 0.04 -0.06 -0.04 7.38 6.97 3cx5M1 PHE 114 HZ -0.10 0.05 -0.05 -0.04 7.32 7.18 3cx5M1 LYS 115 H 0.06 -0.02 -0.12 -0.55 8.42 7.80 3cx5M1 LYS 115 HA 0.01 0.27 0.49 -0.75 4.32 4.34 3cx5M1 LYS 115 HB2 -0.40 -0.16 0.09 -0.04 1.87 1.37 3cx5M1 LYS 115 HB3 -0.25 -0.02 0.07 -0.04 1.79 1.55 3cx5M1 LYS 115 HG2 -0.04 -0.05 -0.11 -0.04 1.46 1.23 3cx5M1 LYS 115 HG3 -0.06 -0.00 -0.00 -0.04 1.46 1.35 3cx5M1 LYS 115 HD2 0.01 0.13 -0.08 -0.04 1.69 1.71 3cx5M1 LYS 115 HD3 0.02 0.06 -0.06 -0.04 1.68 1.66 3cx5M1 LYS 115 HE2 0.12 -0.03 0.01 -0.04 2.99 3.05 3cx5M1 LYS 115 HE3 0.06 -0.07 0.05 -0.04 2.99 2.99 3cx5M1 PRO 116 HA 0.08 0.08 0.48 -0.51 4.44 4.56 3cx5M1 PRO 116 HB2 0.07 0.01 0.11 -0.04 2.28 2.43 3cx5M1 PRO 116 HB3 0.05 0.04 0.12 -0.04 2.02 2.19 3cx5M1 PRO 116 HG2 0.04 0.08 0.12 -0.04 2.03 2.23 3cx5M1 PRO 116 HG3 0.03 0.07 0.13 -0.04 2.03 2.22 3cx5M1 PRO 116 HD2 0.04 0.07 0.24 -0.04 3.68 3.99 3cx5M1 PRO 116 HD3 0.03 0.30 0.28 -0.04 3.65 4.21 3cx5M1 HIS 117 H 0.04 0.17 -0.14 -0.55 8.41 7.93 3cx5M1 HIS 117 HA 0.03 0.11 0.40 -0.75 4.63 4.41 3cx5M1 HIS 117 HB2 0.02 0.06 0.08 -0.04 3.26 3.38 3cx5M1 HIS 117 HB3 0.03 0.04 0.09 -0.04 3.20 3.31 3cx5M1 HIS 117 HD2 0.01 0.01 -0.33 -0.04 6.97 6.62 3cx5M1 HIS 117 HE1 0.02 0.05 -0.00 -0.04 7.75 7.78 3cx5M1 GLU 118 H -0.30 0.20 -0.38 -0.55 8.60 7.57 3cx5M1 GLU 118 HA -0.02 0.09 0.50 -0.75 4.29 4.10 3cx5M1 GLU 118 HB2 0.05 0.17 0.11 -0.04 2.09 2.37 3cx5M1 GLU 118 HB3 -0.17 0.05 0.08 -0.04 1.99 1.91 3cx5M1 GLU 118 HG2 -0.06 0.04 0.05 -0.04 2.34 2.33 3cx5M1 GLU 118 HG3 -0.52 -0.06 0.05 -0.04 2.34 1.76 3cx5M1 LEU 119 H 0.05 0.37 -0.18 -0.55 8.37 8.07 3cx5M1 LEU 119 HA -0.24 0.02 0.48 -0.75 4.35 3.86 3cx5M1 LEU 119 HB2 0.30 0.03 0.08 -0.04 1.64 2.00 3cx5M1 LEU 119 HB3 0.09 0.16 0.20 -0.04 1.64 2.05 3cx5M1 LEU 119 HG 0.02 0.02 -0.22 -0.04 1.64 1.41 3cx5M1 LEU 119 HD13 0.06 -0.01 -0.01 -0.04 0.93 0.93 3cx5M1 LEU 119 HD23 0.06 0.00 -0.03 -0.04 0.89 0.88 3cx5M1 THR 120 H 0.03 0.38 -0.07 -0.55 8.28 8.06 3cx5M1 THR 120 HA 0.01 0.06 0.45 -0.75 4.39 4.15 3cx5M1 THR 120 HB 0.03 0.02 0.01 -0.04 4.32 4.34 3cx5M1 THR 120 HG23 0.04 0.01 0.03 -0.04 1.22 1.26 3cx5M1 GLU 121 H 0.03 0.49 -0.06 -0.55 8.60 8.51 3cx5M1 GLU 121 HA 0.01 0.14 0.60 -0.75 4.29 4.29 3cx5M1 GLU 121 HB2 0.07 0.03 0.12 -0.04 2.09 2.27 3cx5M1 GLU 121 HB3 0.03 -0.02 0.06 -0.04 1.99 2.01 3cx5M1 GLU 121 HG2 0.03 0.00 0.01 -0.04 2.34 2.34 3cx5M1 GLU 121 HG3 0.07 -0.04 0.08 -0.04 2.34 2.41 3cx5M1 SER 122 H -0.06 0.30 -0.11 -0.55 8.46 8.04 3cx5M1 SER 122 HA -0.03 0.23 1.09 -0.75 4.49 5.02 3cx5M1 SER 122 HB2 -0.13 0.03 0.15 -0.04 3.95 3.96 3cx5M1 SER 122 HB3 -0.06 0.03 0.02 -0.04 3.93 3.88 3cx5M1 VAL 123 H -0.23 0.45 0.24 -0.55 8.24 8.15 3cx5M1 VAL 123 HA -0.17 0.12 0.41 -0.75 4.13 3.75 3cx5M1 VAL 123 HB -0.34 -0.06 0.23 -0.04 2.12 1.91 3cx5M1 VAL 123 HG13 -0.16 -0.01 -0.14 -0.04 0.97 0.62 3cx5M1 VAL 123 HG23 -1.16 0.06 -0.11 -0.04 0.95 -0.30 3cx5M1 LEU 124 H -0.09 0.67 0.14 -0.55 8.37 8.55 3cx5M1 LEU 124 HA -0.03 -0.03 0.41 -0.75 4.35 3.95 3cx5M1 LEU 124 HB2 -0.00 0.19 0.15 -0.04 1.64 1.93 3cx5M1 LEU 124 HB3 0.04 -0.04 -0.03 -0.04 1.64 1.57 3cx5M1 LEU 124 HG -0.04 0.00 0.01 -0.04 1.64 1.57 3cx5M1 LEU 124 HD13 0.02 -0.01 -0.05 -0.04 0.93 0.85 3cx5M1 LEU 124 HD23 -0.05 -0.01 -0.02 -0.04 0.89 0.77 3cx5M1 PRO 125 HA 0.06 0.01 0.38 -0.51 4.44 4.38 3cx5M1 PRO 125 HB2 0.01 0.11 -0.02 -0.04 2.28 2.33 3cx5M1 PRO 125 HB3 0.02 -0.01 0.03 -0.04 2.02 2.02 3cx5M1 PRO 125 HG2 0.00 0.19 -0.20 -0.04 2.03 1.98 3cx5M1 PRO 125 HG3 0.02 0.00 -0.00 -0.04 2.03 2.01 3cx5M1 PRO 125 HD2 -0.03 -0.01 -0.81 -0.04 3.68 2.79 3cx5M1 PRO 125 HD3 -0.01 0.17 -0.10 -0.04 3.65 3.67 3cx5M1 ALA 126 H 0.02 0.57 -0.22 -0.55 8.40 8.23 3cx5M1 ALA 126 HA 0.14 -0.01 0.48 -0.75 4.34 4.20 3cx5M1 ALA 126 HB3 0.06 0.04 0.14 -0.04 1.41 1.61 3cx5M1 ALA 127 H 0.02 0.59 -0.10 -0.55 8.40 8.36 3cx5M1 ALA 127 HA 0.12 0.00 0.53 -0.75 4.34 4.24 3cx5M1 ALA 127 HB3 -0.16 0.01 0.08 -0.04 1.41 1.30 3cx5M1 ARG 128 H 0.13 0.54 -0.20 -0.55 8.46 8.38 3cx5M1 ARG 128 HA 0.18 0.02 0.46 -0.75 4.34 4.26 3cx5M1 ARG 128 HB2 0.12 0.20 0.19 -0.04 1.90 2.37 3cx5M1 ARG 128 HB3 0.13 -0.06 -0.02 -0.04 1.80 1.81 3cx5M1 ARG 128 HG2 0.09 -0.05 -0.01 -0.04 1.67 1.67 3cx5M1 ARG 128 HG3 0.10 0.12 -0.03 -0.04 1.67 1.82 3cx5M1 ARG 128 HD2 0.07 -0.00 -0.09 -0.04 3.22 3.16 3cx5M1 ARG 128 HD3 0.07 -0.02 -0.03 -0.04 3.22 3.20 3cx5M1 TYR 129 H 0.25 0.48 -0.17 -0.55 8.29 8.30 3cx5M1 TYR 129 HA 0.06 0.00 0.43 -0.75 4.56 4.30 3cx5M1 TYR 129 HB2 0.05 -0.01 0.13 -0.04 3.06 3.19 3cx5M1 TYR 129 HB3 0.06 0.21 0.27 -0.04 2.98 3.49 3cx5M1 TYR 129 HD2 0.05 0.03 0.05 -0.04 7.15 7.24 3cx5M1 TYR 129 HE2 0.03 -0.01 -0.02 -0.04 6.85 6.82 3cx5M1 ASP 130 H 0.15 0.53 -0.08 -0.55 8.40 8.45 3cx5M1 ASP 130 HA -0.32 -0.00 0.33 -0.75 4.63 3.88 3cx5M1 ASP 130 HB2 0.31 0.10 0.17 -0.04 2.71 3.25 3cx5M1 ASP 130 HB3 -0.01 -0.07 0.02 -0.04 2.70 2.59 3cx5M1 TYR 131 H 0.25 0.57 -0.21 -0.55 8.29 8.34 3cx5M1 TYR 131 HA -0.02 -0.05 0.40 -0.75 4.56 4.14 3cx5M1 TYR 131 HB2 0.09 0.10 0.12 -0.04 3.06 3.33 3cx5M1 TYR 131 HB3 0.05 0.09 0.18 -0.04 2.98 3.25 3cx5M1 TYR 131 HD2 -0.00 -0.02 -0.12 -0.04 7.15 6.97 3cx5M1 TYR 131 HE2 -0.02 -0.01 -0.08 -0.04 6.85 6.70 3cx5M1 ALA 132 H 0.12 0.77 -0.05 -0.55 8.40 8.68 3cx5M1 ALA 132 HA -0.09 -0.04 0.34 -0.75 4.34 3.79 3cx5M1 ALA 132 HB3 0.07 0.01 0.11 -0.04 1.41 1.56 3cx5M1 VAL 133 H -0.14 0.58 -0.21 -0.55 8.24 7.91 3cx5M1 VAL 133 HA -0.08 0.01 0.40 -0.75 4.13 3.71 3cx5M1 VAL 133 HB -0.24 0.10 0.16 -0.04 2.12 2.10 3cx5M1 VAL 133 HG13 -0.11 -0.02 -0.08 -0.04 0.97 0.71 3cx5M1 VAL 133 HG23 -0.33 0.07 0.02 -0.04 0.95 0.66 3cx5M1 ALA 134 H -0.18 0.55 -0.03 -0.55 8.40 8.20 3cx5M1 ALA 134 HA -0.14 -0.04 0.33 -0.75 4.34 3.74 3cx5M1 ALA 134 HB3 -0.16 -0.00 0.09 -0.04 1.41 1.30 3cx5M1 GLU 135 H -0.37 0.77 -0.19 -0.55 8.60 8.26 3cx5M1 GLU 135 HA -0.30 -0.06 0.35 -0.75 4.29 3.53 3cx5M1 GLU 135 HB2 -0.90 -0.06 0.01 -0.04 2.09 1.09 3cx5M1 GLU 135 HB3 -0.31 0.20 0.10 -0.04 1.99 1.94 3cx5M1 GLU 135 HG2 -0.01 0.01 -0.31 -0.04 2.34 2.00 3cx5M1 GLU 135 HG3 -0.07 -0.07 -0.00 -0.04 2.34 2.16 3cx5M1 GLN 136 H -0.09 0.47 -0.39 -0.55 8.47 7.92 3cx5M1 GLN 136 HA 0.20 0.12 0.72 -0.75 4.36 4.65 3cx5M1 GLN 136 HB2 -0.01 0.17 0.14 -0.04 2.15 2.41 3cx5M1 GLN 136 HB3 0.05 -0.09 0.17 -0.04 2.02 2.11 3cx5M1 GLN 136 HG2 0.01 0.06 -0.04 -0.04 2.40 2.39 3cx5M1 GLN 136 HG3 0.01 -0.05 0.04 -0.04 2.39 2.35 3cx5M1 GLN 136 HE21 0.01 -0.03 0.00 -0.04 6.97 6.91 3cx5M1 GLN 136 HE22 0.06 -0.00 -0.15 -0.04 7.69 7.56 3cx5M1 CYS 137 H -0.12 0.57 -0.39 -0.55 8.50 8.01 3cx5M1 CYS 137 HA -0.08 0.17 0.88 -0.75 4.58 4.80 3cx5M1 CYS 137 HB2 -0.09 0.10 0.01 -0.04 2.97 2.95 3cx5M1 CYS 137 HB3 -0.14 0.02 0.24 -0.04 2.97 3.06 3cx5M1 PRO 138 HA -0.54 0.08 0.34 -0.51 4.44 3.81 3cx5M1 PRO 138 HB2 -0.22 0.02 -0.16 -0.04 2.28 1.87 3cx5M1 PRO 138 HB3 -0.78 0.10 -0.04 -0.04 2.02 1.26 3cx5M1 PRO 138 HG2 -0.10 -0.06 -0.06 -0.04 2.03 1.77 3cx5M1 PRO 138 HG3 0.03 0.06 -0.04 -0.04 2.03 2.04 3cx5M1 PRO 138 HD2 -0.06 0.11 0.25 -0.04 3.68 3.95 3cx5M1 PRO 138 HD3 -0.06 0.27 -0.05 -0.04 3.65 3.77 3cx5M1 VAL 139 H -0.19 0.15 -0.35 -0.55 8.24 7.30 3cx5M1 VAL 139 HA -0.20 0.11 0.42 -0.75 4.13 3.70 3cx5M1 VAL 139 HB -0.74 0.03 -0.09 -0.04 2.12 1.27 3cx5M1 VAL 139 HG13 -0.16 0.02 -0.12 -0.04 0.97 0.66 3cx5M1 VAL 139 HG23 -0.24 0.02 -0.10 -0.04 0.95 0.59 3cx5M1 LYS 140 H -0.20 0.31 -0.18 -0.55 8.42 7.79 3cx5M1 LYS 140 HA -0.14 0.05 0.43 -0.75 4.32 3.90 3cx5M1 LYS 140 HB2 -0.15 0.31 0.18 -0.04 1.87 2.17 3cx5M1 LYS 140 HB3 -0.11 -0.04 0.00 -0.04 1.79 1.61 3cx5M1 LYS 140 HG2 -0.12 -0.02 -0.00 -0.04 1.46 1.28 3cx5M1 LYS 140 HG3 -0.15 -0.06 -0.01 -0.04 1.46 1.20 3cx5M1 LYS 140 HD2 -0.12 0.08 0.06 -0.04 1.69 1.66 3cx5M1 LYS 140 HD3 -0.10 -0.02 0.01 -0.04 1.68 1.52 3cx5M1 LYS 140 HE2 -0.09 -0.01 -0.03 -0.04 2.99 2.83 3cx5M1 LYS 140 HE3 -0.10 -0.01 -0.03 -0.04 2.99 2.81 3cx5M1 SER 141 H -0.18 0.35 -0.23 -0.55 8.46 7.86 3cx5M1 SER 141 HA -0.06 0.03 0.33 -0.75 4.49 4.03 3cx5M1 SER 141 HB2 -0.23 0.11 0.02 -0.04 3.95 3.82 3cx5M1 SER 141 HB3 -0.12 -0.03 -0.04 -0.04 3.93 3.71 3cx5M1 ALA 142 H -0.08 0.42 -0.36 -0.55 8.40 7.83 3cx5M1 ALA 142 HA 0.01 0.03 0.28 -0.75 4.34 3.91 3cx5M1 ALA 142 HB3 0.11 0.03 -0.02 -0.04 1.41 1.49 3cx5M1 GLU 143 H 0.06 0.50 -0.33 -0.55 8.60 8.29 3cx5M1 GLU 143 HA 0.36 0.02 0.32 -0.75 4.29 4.24 3cx5M1 GLU 143 HB2 0.09 0.06 0.04 -0.04 2.09 2.24 3cx5M1 GLU 143 HB3 0.07 0.08 0.09 -0.04 1.99 2.20 3cx5M1 GLU 143 HG2 0.44 -0.02 -0.20 -0.04 2.34 2.52 3cx5M1 GLU 143 HG3 0.43 -0.02 -0.06 -0.04 2.34 2.65 3cx5M1 ASP 144 H 0.07 0.56 -0.19 -0.55 8.40 8.29 3cx5M1 ASP 144 HA 0.11 0.03 0.35 -0.75 4.63 4.36 3cx5M1 ASP 144 HB2 0.02 0.17 0.16 -0.04 2.71 3.01 3cx5M1 ASP 144 HB3 0.04 0.03 -0.08 -0.04 2.70 2.65 3cx5M1 GLN 145 H 0.07 0.49 -0.36 -0.55 8.47 8.13 3cx5M1 GLN 145 HA 0.05 0.00 0.34 -0.75 4.36 4.00 3cx5M1 GLN 145 HB2 0.03 0.16 0.09 -0.04 2.15 2.38 3cx5M1 GLN 145 HB3 0.01 -0.06 -0.11 -0.04 2.02 1.82 3cx5M1 GLN 145 HG2 0.01 0.21 -0.01 -0.04 2.40 2.56 3cx5M1 GLN 145 HG3 -0.02 -0.05 -0.13 -0.04 2.39 2.15 3cx5M1 GLN 145 HE21 0.01 -0.02 -0.08 -0.04 6.97 6.85 3cx5M1 GLN 145 HE22 0.02 0.01 -0.10 -0.04 7.69 7.58 3cx5M1 LEU 146 H 0.11 0.56 -0.22 -0.55 8.37 8.27 3cx5M1 LEU 146 HA 0.01 -0.02 0.26 -0.75 4.35 3.85 3cx5M1 LEU 146 HB2 0.10 0.14 0.11 -0.04 1.64 1.95 3cx5M1 LEU 146 HB3 -0.02 -0.00 -0.12 -0.04 1.64 1.46 3cx5M1 LEU 146 HG -0.06 -0.07 -0.15 -0.04 1.64 1.32 3cx5M1 LEU 146 HD13 -0.02 0.01 -0.27 -0.04 0.93 0.61 3cx5M1 LEU 146 HD23 -0.19 0.00 -0.29 -0.04 0.89 0.38 3cx5M1 TYR 147 H 0.32 0.53 -0.26 -0.55 8.29 8.33 3cx5M1 TYR 147 HA 0.24 -0.02 0.29 -0.75 4.56 4.33 3cx5M1 TYR 147 HB2 0.11 0.09 0.11 -0.04 3.06 3.33 3cx5M1 TYR 147 HB3 0.15 0.10 -0.04 -0.04 2.98 3.15 3cx5M1 TYR 147 HD2 0.15 0.22 -0.09 -0.04 7.15 7.39 3cx5M1 TYR 147 HE2 0.16 -0.05 -0.09 -0.04 6.85 6.83 3cx5M1 ALA 148 H 0.18 0.48 -0.22 -0.55 8.40 8.29 3cx5M1 ALA 148 HA 0.13 0.05 0.42 -0.75 4.34 4.19 3cx5M1 ALA 148 HB3 0.06 0.01 0.06 -0.04 1.41 1.50 3cx5M1 ILE 149 H 0.04 0.61 -0.11 -0.55 8.25 8.23 3cx5M1 ILE 149 HA -0.05 0.07 0.47 -0.75 4.18 3.93 3cx5M1 ILE 149 HB -0.02 -0.09 -0.09 -0.04 1.89 1.65 3cx5M1 ILE 149 HG12 0.01 0.24 0.01 -0.04 1.49 1.71 3cx5M1 ILE 149 HG13 -0.01 0.04 -0.23 -0.04 1.21 0.97 3cx5M1 ILE 149 HG23 -0.01 0.01 -0.13 -0.04 0.93 0.76 3cx5M1 ILE 149 HD13 0.02 -0.05 -0.33 -0.04 0.88 0.47 3cx5M1 THR 150 H -0.04 0.43 -0.28 -0.55 8.28 7.85 3cx5M1 THR 150 HA -0.04 0.10 0.58 -0.75 4.39 4.28 3cx5M1 THR 150 HB -0.66 -0.07 0.04 -0.04 4.32 3.58 3cx5M1 THR 150 HG23 -0.14 0.02 -0.03 -0.04 1.22 1.04 3cx5M1 PHE 151 H 0.13 0.37 -0.13 -0.55 8.34 8.15 3cx5M1 PHE 151 HA 0.25 0.28 1.04 -0.75 4.62 5.44 3cx5M1 PHE 151 HB2 0.11 0.07 -0.12 -0.04 3.15 3.16 3cx5M1 PHE 151 HB3 0.09 -0.07 -0.06 -0.04 3.06 2.98 3cx5M1 PHE 151 HD2 0.11 0.20 -0.11 -0.04 7.28 7.43 3cx5M1 PHE 151 HE2 -0.09 -0.03 -0.15 -0.04 7.38 7.07 3cx5M1 PHE 151 HZ -0.03 0.04 -0.13 -0.04 7.32 7.17 3cx5M1 ARG 152 H 0.18 0.28 0.09 -0.55 8.46 8.45 3cx5M1 ARG 152 HA 0.06 0.10 0.31 -0.75 4.34 4.05 3cx5M1 ARG 152 HB2 0.17 0.28 0.03 -0.04 1.90 2.34 3cx5M1 ARG 152 HB3 0.02 -0.24 0.19 -0.04 1.80 1.72 3cx5M1 ARG 152 HG2 -0.14 0.02 -0.01 -0.04 1.67 1.50 3cx5M1 ARG 152 HG3 -0.18 0.03 -0.39 -0.04 1.67 1.10 3cx5M1 ARG 152 HD2 -0.38 0.02 -0.12 -0.04 3.22 2.70 3cx5M1 ARG 152 HD3 -0.23 -0.08 -0.04 -0.04 3.22 2.84 3cx5M1 LYS 153 H 0.06 0.07 0.09 -0.55 8.42 8.08 3cx5M1 LYS 153 HA 0.03 -0.04 0.22 -0.75 4.32 3.78 3cx5M1 LYS 153 HB2 0.04 -0.03 0.14 -0.04 1.87 1.99 3cx5M1 LYS 153 HB3 0.03 0.05 -0.05 -0.04 1.79 1.78 3cx5M1 LYS 153 HG2 0.02 0.05 0.01 -0.04 1.46 1.49 3cx5M1 LYS 153 HG3 0.02 -0.05 0.02 -0.04 1.46 1.41 3cx5M1 LYS 153 HD2 0.02 -0.02 0.02 -0.04 1.69 1.66 3cx5M1 LYS 153 HD3 0.02 0.03 -0.01 -0.04 1.68 1.68 3cx5M1 LYS 153 HE2 0.01 -0.04 0.00 -0.04 2.99 2.92 3cx5M1 LYS 153 HE3 0.01 -0.02 0.01 -0.04 2.99 2.95 3cx5M1 GLY 154 H 0.00 0.14 0.08 -0.55 8.43 8.11 3cx5M1 GLY 154 HA2 -0.06 0.26 0.40 -0.51 4.01 4.10 3cx5M1 GLY 154 HA3 -0.05 0.12 0.91 -0.51 4.01 4.49 3cx5M1 LEU 155 H -0.12 0.25 0.02 -0.55 8.37 7.97 3cx5M1 LEU 155 HA -0.27 0.00 0.38 -0.75 4.35 3.71 3cx5M1 LEU 155 HB2 -0.47 0.08 0.05 -0.04 1.64 1.26 3cx5M1 LEU 155 HB3 -0.57 0.02 -0.15 -0.04 1.64 0.90 3cx5M1 LEU 155 HG -0.58 0.00 -0.03 -0.04 1.64 0.99 3cx5M1 LEU 155 HD13 -1.14 0.00 -0.12 -0.04 0.93 -0.36 3cx5M1 LEU 155 HD23 -0.78 -0.02 -0.05 -0.04 0.89 -0.00 3cx5M1 GLY 156 H 0.12 0.42 -0.52 -0.55 8.43 7.90 3cx5M1 GLY 156 HA2 0.31 -0.01 0.17 -0.51 4.01 3.97 3cx5M1 GLY 156 HA3 0.21 0.01 0.07 -0.51 4.01 3.78 3cx5M1 ASN 157 H -0.00 0.39 -0.62 -0.55 8.53 7.74 3cx5M1 ASN 157 HA 0.01 -0.03 0.32 -0.75 4.76 4.31 3cx5M1 ASN 157 HB2 -0.05 0.14 -0.11 -0.04 2.88 2.82 3cx5M1 ASN 157 HB3 -0.03 -0.08 -0.05 -0.04 2.79 2.60 3cx5M1 ASN 157 HD21 -0.02 -0.04 -0.02 -0.04 7.03 6.91 3cx5M1 ASN 157 HD22 -0.04 0.30 0.05 -0.04 7.74 8.01 3cx5M1 PRO 158 HA 0.00 0.04 0.39 -0.51 4.44 4.36 3cx5M1 PRO 158 HB2 0.01 -0.02 -0.02 -0.04 2.28 2.21 3cx5M1 PRO 158 HB3 0.01 0.01 0.05 -0.04 2.02 2.05 3cx5M1 PRO 158 HG2 -0.00 -0.05 0.05 -0.04 2.03 1.98 3cx5M1 PRO 158 HG3 0.01 0.11 0.03 -0.04 2.03 2.15 3cx5M1 PRO 158 HD2 -0.00 -0.02 0.14 -0.04 3.68 3.76 3cx5M1 PRO 158 HD3 0.01 0.18 0.16 -0.04 3.65 3.96 3cx5M1 LEU 159 H -0.03 0.10 0.12 -0.55 8.37 8.01 3cx5M1 LEU 159 HA -0.05 0.09 0.45 -0.75 4.35 4.10 3cx5M1 LEU 159 HB2 -0.09 0.06 0.05 -0.04 1.64 1.62 3cx5M1 LEU 159 HB3 -0.06 -0.04 0.08 -0.04 1.64 1.58 3cx5M1 LEU 159 HG -0.09 -0.01 -0.26 -0.04 1.64 1.24 3cx5M1 LEU 159 HD13 -0.04 -0.01 -0.21 -0.04 0.93 0.63 3cx5M1 LEU 159 HD23 -0.07 0.02 -0.06 -0.04 0.89 0.73 3cx5M1 LEU 160 H 0.00 0.06 -0.06 -0.55 8.37 7.82 3cx5M1 LEU 160 HA -0.07 0.18 0.82 -0.75 4.35 4.53 3cx5M1 LEU 160 HB2 0.14 0.00 -0.10 -0.04 1.64 1.64 3cx5M1 LEU 160 HB3 0.08 0.07 -0.00 -0.04 1.64 1.74 3cx5M1 LEU 160 HG -0.10 -0.08 -0.13 -0.04 1.64 1.30 3cx5M1 LEU 160 HD13 -0.04 0.01 -0.19 -0.04 0.93 0.67 3cx5M1 LEU 160 HD23 -0.60 0.03 -0.18 -0.04 0.89 0.10 3cx5M1 TYR 161 H 0.79 0.18 0.13 -0.55 8.29 8.84 3cx5M1 TYR 161 HA 0.01 0.06 0.57 -0.75 4.56 4.44 3cx5M1 TYR 161 HB2 0.04 0.11 0.18 -0.04 3.06 3.34 3cx5M1 TYR 161 HB3 0.06 0.04 0.16 -0.04 2.98 3.20 3cx5M1 TYR 161 HD2 -0.04 0.13 0.01 -0.04 7.15 7.20 3cx5M1 TYR 161 HE2 -0.04 0.16 -0.01 -0.04 6.85 6.91 3cx5M1 ASP 162 H -0.38 0.12 0.12 -0.55 8.40 7.72 3cx5M1 ASP 162 HA -0.92 0.28 0.85 -0.75 4.63 4.08 3cx5M1 ASP 162 HB2 -0.77 0.06 0.10 -0.04 2.71 2.06 3cx5M1 ASP 162 HB3 -0.53 0.04 -0.14 -0.04 2.70 2.04 3cx5M1 GLY 163 H -1.35 0.05 -0.03 -0.55 8.43 6.55 3cx5M1 GLY 163 HA2 -0.70 0.05 0.19 -0.51 4.01 3.04 3cx5M1 GLY 163 HA3 -0.44 0.15 0.28 -0.51 4.01 3.48 3cx5M1 VAL 164 H -0.24 0.02 -0.34 -0.55 8.24 7.13 3cx5M1 VAL 164 HA -0.09 0.14 0.39 -0.75 4.13 3.81 3cx5M1 VAL 164 HB -0.05 0.03 0.07 -0.04 2.12 2.13 3cx5M1 VAL 164 HG13 -0.10 0.00 -0.04 -0.04 0.97 0.79 3cx5M1 VAL 164 HG23 -0.05 -0.02 -0.12 -0.04 0.95 0.72 3cx5M1 GLU 165 H -0.07 0.04 -0.28 -0.55 8.60 7.74 3cx5M1 GLU 165 HA -0.00 0.17 0.79 -0.75 4.29 4.49 3cx5M1 GLU 165 HB2 -0.01 0.01 -0.05 -0.04 2.09 2.00 3cx5M1 GLU 165 HB3 0.02 -0.03 0.11 -0.04 1.99 2.05 3cx5M1 GLU 165 HG2 0.02 0.10 -0.17 -0.04 2.34 2.25 3cx5M1 GLU 165 HG3 0.00 0.05 0.03 -0.04 2.34 2.38 3cx5M1 ARG 166 H 0.02 0.16 0.03 -0.55 8.46 8.12 3cx5M1 ARG 166 HA 0.13 0.03 0.37 -0.75 4.34 4.11 3cx5M1 ARG 166 HB2 0.03 0.07 0.08 -0.04 1.90 2.03 3cx5M1 ARG 166 HB3 0.02 -0.02 0.06 -0.04 1.80 1.82 3cx5M1 ARG 166 HG2 0.03 -0.07 -0.26 -0.04 1.67 1.33 3cx5M1 ARG 166 HG3 0.06 0.03 -0.03 -0.04 1.67 1.69 3cx5M1 ARG 166 HD2 0.02 0.05 -0.02 -0.04 3.22 3.22 3cx5M1 ARG 166 HD3 0.01 -0.02 -0.05 -0.04 3.22 3.12 3cx5M1 VAL 167 H 0.12 0.20 0.13 -0.55 8.24 8.14 3cx5M1 VAL 167 HA -0.02 0.12 0.88 -0.75 4.13 4.35 3cx5M1 VAL 167 HB -0.32 -0.02 0.08 -0.04 2.12 1.83 3cx5M1 VAL 167 HG13 -0.15 -0.00 -0.19 -0.04 0.97 0.59 3cx5M1 VAL 167 HG23 0.05 0.06 -0.25 -0.04 0.95 0.77 3cx5M1 SER 168 H -0.04 0.12 0.08 -0.55 8.46 8.07 3cx5M1 SER 168 HA -0.02 0.24 0.63 -0.75 4.49 4.58 3cx5M1 SER 168 HB2 -0.02 -0.03 0.17 -0.04 3.95 4.03 3cx5M1 SER 168 HB3 -0.02 0.14 0.05 -0.04 3.93 4.06 3cx5M1 LEU 169 H -0.02 0.20 0.18 -0.55 8.37 8.17 3cx5M1 LEU 169 HA -0.03 0.14 0.39 -0.75 4.35 4.10 3cx5M1 LEU 169 HB2 0.00 -0.01 0.17 -0.04 1.64 1.77 3cx5M1 LEU 169 HB3 -0.04 0.03 0.05 -0.04 1.64 1.64 3cx5M1 LEU 169 HG 0.09 -0.05 -0.03 -0.04 1.64 1.62 3cx5M1 LEU 169 HD13 0.01 0.05 -0.03 -0.04 0.93 0.92 3cx5M1 LEU 169 HD23 -0.07 0.02 -0.03 -0.04 0.89 0.76 3cx5M1 GLN 170 H -0.07 0.06 -0.07 -0.55 8.47 7.84 3cx5M1 GLN 170 HA -0.15 0.17 0.45 -0.75 4.36 4.07 3cx5M1 GLN 170 HB2 -0.06 0.02 0.09 -0.04 2.15 2.16 3cx5M1 GLN 170 HB3 -0.06 -0.03 0.02 -0.04 2.02 1.92 3cx5M1 GLN 170 HG2 -0.05 0.04 -0.02 -0.04 2.40 2.33 3cx5M1 GLN 170 HG3 -0.07 0.01 -0.10 -0.04 2.39 2.18 3cx5M1 GLN 170 HE21 -0.07 0.07 0.00 -0.04 6.97 6.93 3cx5M1 GLN 170 HE22 -0.06 -0.04 0.01 -0.04 7.69 7.57 3cx5M1 ASP 171 H -0.08 0.00 -0.34 -0.55 8.40 7.44 3cx5M1 ASP 171 HA -0.06 0.10 0.37 -0.75 4.63 4.29 3cx5M1 ASP 171 HB2 -0.07 0.14 0.07 -0.04 2.71 2.80 3cx5M1 ASP 171 HB3 -0.06 0.04 -0.02 -0.04 2.70 2.61 3cx5M1 ILE 172 H -0.13 0.34 -0.34 -0.55 8.25 7.57 3cx5M1 ILE 172 HA -0.08 0.04 0.38 -0.75 4.18 3.76 3cx5M1 ILE 172 HB -0.24 0.15 0.10 -0.04 1.89 1.87 3cx5M1 ILE 172 HG12 -0.06 -0.05 -0.06 -0.04 1.49 1.27 3cx5M1 ILE 172 HG13 -0.09 0.15 -0.03 -0.04 1.21 1.20 3cx5M1 ILE 172 HG23 -0.04 0.01 -0.15 -0.04 0.93 0.70 3cx5M1 ILE 172 HD13 0.10 -0.01 -0.13 -0.04 0.88 0.80 3cx5M1 LYS 173 H -0.37 0.36 -0.16 -0.55 8.42 7.70 3cx5M1 LYS 173 HA -0.85 0.09 0.45 -0.75 4.32 3.26 3cx5M1 LYS 173 HB2 -0.31 -0.00 0.17 -0.04 1.87 1.69 3cx5M1 LYS 173 HB3 -0.36 0.02 0.02 -0.04 1.79 1.44 3cx5M1 LYS 173 HG2 -1.66 -0.01 0.01 -0.04 1.46 -0.24 3cx5M1 LYS 173 HG3 -0.60 0.11 0.05 -0.04 1.46 0.99 3cx5M1 LYS 173 HD2 -0.23 0.04 -0.00 -0.04 1.69 1.45 3cx5M1 LYS 173 HD3 -0.19 0.09 0.00 -0.04 1.68 1.54 3cx5M1 LYS 173 HE2 -0.16 -0.10 -0.09 -0.04 2.99 2.60 3cx5M1 LYS 173 HE3 -0.17 -0.02 -0.00 -0.04 2.99 2.75 3cx5M1 ASP 174 H -0.16 0.56 -0.14 -0.55 8.40 8.11 3cx5M1 ASP 174 HA -0.10 0.06 0.45 -0.75 4.63 4.29 3cx5M1 ASP 174 HB2 -0.04 0.04 0.15 -0.04 2.71 2.82 3cx5M1 ASP 174 HB3 -0.03 -0.01 0.00 -0.04 2.70 2.62 3cx5M1 PHE 175 H 0.03 0.46 -0.20 -0.55 8.34 8.08 3cx5M1 PHE 175 HA -0.10 0.05 0.46 -0.75 4.62 4.27 3cx5M1 PHE 175 HB2 -0.09 -0.03 0.10 -0.04 3.15 3.09 3cx5M1 PHE 175 HB3 -0.14 0.13 0.07 -0.04 3.06 3.08 3cx5M1 PHE 175 HD2 -0.07 0.02 -0.07 -0.04 7.28 7.12 3cx5M1 PHE 175 HE2 0.02 0.27 -0.16 -0.04 7.38 7.46 3cx5M1 PHE 175 HZ 0.08 0.14 -0.24 -0.04 7.32 7.26 3cx5M1 ALA 176 H -0.16 0.34 -0.32 -0.55 8.40 7.72 3cx5M1 ALA 176 HA -0.62 0.01 0.42 -0.75 4.34 3.40 3cx5M1 ALA 176 HB3 -0.08 0.06 0.12 -0.04 1.41 1.47 3cx5M1 ASP 177 H -0.16 0.36 -0.20 -0.55 8.40 7.86 3cx5M1 ASP 177 HA -0.07 0.11 0.45 -0.75 4.63 4.37 3cx5M1 ASP 177 HB2 -0.10 0.09 0.19 -0.04 2.71 2.85 3cx5M1 ASP 177 HB3 -0.07 -0.05 0.01 -0.04 2.70 2.55 3cx5M1 LYS 178 H -0.19 0.39 -0.17 -0.55 8.42 7.89 3cx5M1 LYS 178 HA -0.12 0.00 0.40 -0.75 4.32 3.85 3cx5M1 LYS 178 HB2 -0.09 -0.06 0.11 -0.04 1.87 1.79 3cx5M1 LYS 178 HB3 -0.26 0.03 0.18 -0.04 1.79 1.71 3cx5M1 LYS 178 HG2 -0.22 0.07 -0.22 -0.04 1.46 1.04 3cx5M1 LYS 178 HG3 -0.09 -0.06 0.06 -0.04 1.46 1.33 3cx5M1 LYS 178 HD2 0.03 -0.07 0.01 -0.04 1.69 1.61 3cx5M1 LYS 178 HD3 0.05 -0.05 0.01 -0.04 1.68 1.65 3cx5M1 LYS 178 HE2 0.03 0.04 -0.01 -0.04 2.99 3.01 3cx5M1 LYS 178 HE3 0.02 -0.05 0.00 -0.04 2.99 2.93 3cx5M1 VAL 179 H -0.44 0.32 -0.32 -0.55 8.24 7.25 3cx5M1 VAL 179 HA -0.25 0.19 0.97 -0.75 4.13 4.28 3cx5M1 VAL 179 HB -0.75 0.04 0.04 -0.04 2.12 1.41 3cx5M1 VAL 179 HG13 -0.18 0.00 -0.16 -0.04 0.97 0.59 3cx5M1 VAL 179 HG23 -1.00 -0.00 -0.05 -0.04 0.95 -0.15 3cx5M1 TYR 180 H -0.16 0.71 0.03 -0.55 8.29 8.32 3cx5M1 TYR 180 HA -0.04 0.06 0.72 -0.75 4.56 4.54 3cx5M1 TYR 180 HB2 -0.05 0.21 0.27 -0.04 3.06 3.46 3cx5M1 TYR 180 HB3 -0.02 -0.04 0.17 -0.04 2.98 3.05 3cx5M1 TYR 180 HD2 -0.01 0.11 -0.05 -0.04 7.15 7.16 3cx5M1 TYR 180 HE2 0.03 -0.03 -0.07 -0.04 6.85 6.74 3cx5M1 THR 181 H 0.06 0.39 -0.05 -0.55 8.28 8.14 3cx5M1 THR 181 HA 0.04 0.34 0.95 -0.75 4.39 4.97 3cx5M1 THR 181 HB 0.00 -0.48 0.16 -0.04 4.32 3.97 3cx5M1 THR 181 HG23 -0.02 0.02 -0.22 -0.04 1.22 0.96 3cx5M1 LYS 182 H 0.03 0.57 0.15 -0.55 8.42 8.61 3cx5M1 LYS 182 HA 0.03 0.06 0.34 -0.75 4.32 4.00 3cx5M1 LYS 182 HB2 0.02 -0.11 0.04 -0.04 1.87 1.78 3cx5M1 LYS 182 HB3 0.02 0.03 0.01 -0.04 1.79 1.81 3cx5M1 LYS 182 HG2 0.02 0.08 0.01 -0.04 1.46 1.53 3cx5M1 LYS 182 HG3 0.03 0.06 -0.26 -0.04 1.46 1.25 3cx5M1 LYS 182 HD2 0.01 -0.12 0.01 -0.04 1.69 1.55 3cx5M1 LYS 182 HD3 0.02 0.09 -0.03 -0.04 1.68 1.72 3cx5M1 LYS 182 HE2 0.02 0.13 -0.12 -0.04 2.99 2.98 3cx5M1 LYS 182 HE3 0.01 -0.14 -0.03 -0.04 2.99 2.79 3cx5M1 GLU 183 H 0.01 -0.01 -0.30 -0.55 8.60 7.75 3cx5M1 GLU 183 HA 0.02 0.24 0.52 -0.75 4.29 4.32 3cx5M1 GLU 183 HB2 -0.01 -0.03 -0.58 -0.04 2.09 1.43 3cx5M1 GLU 183 HB3 -0.01 -0.11 -0.12 -0.04 1.99 1.71 3cx5M1 GLU 183 HG2 0.00 -0.13 -0.15 -0.04 2.34 2.03 3cx5M1 GLU 183 HG3 -0.00 0.16 -0.06 -0.04 2.34 2.39 3cx5M1 ASN 184 H 0.03 0.35 -0.42 -0.55 8.53 7.93 3cx5M1 ASN 184 HA 0.03 0.04 0.88 -0.75 4.76 4.95 3cx5M1 ASN 184 HB2 -0.03 0.09 0.12 -0.04 2.88 3.02 3cx5M1 ASN 184 HB3 0.02 0.17 0.22 -0.04 2.79 3.15 3cx5M1 ASN 184 HD21 -0.25 0.34 0.23 -0.04 7.03 7.31 3cx5M1 ASN 184 HD22 -0.10 0.31 0.27 -0.04 7.74 8.18 3cx5M1 LEU 185 H 0.08 0.38 -0.22 -0.55 8.37 8.07 3cx5M1 LEU 185 HA 0.14 0.17 1.07 -0.75 4.35 4.98 3cx5M1 LEU 185 HB2 0.05 -0.05 -0.05 -0.04 1.64 1.55 3cx5M1 LEU 185 HB3 0.08 -0.01 -0.17 -0.04 1.64 1.51 3cx5M1 LEU 185 HG 0.05 0.13 0.02 -0.04 1.64 1.80 3cx5M1 LEU 185 HD13 0.03 -0.03 -0.27 -0.04 0.93 0.61 3cx5M1 LEU 185 HD23 0.02 -0.01 -0.21 -0.04 0.89 0.65 3cx5M1 GLU 186 H 0.05 0.61 0.34 -0.55 8.60 9.05 3cx5M1 GLU 186 HA 0.05 0.21 1.01 -0.75 4.29 4.80 3cx5M1 GLU 186 HB2 0.03 -0.09 0.11 -0.04 2.09 2.10 3cx5M1 GLU 186 HB3 0.04 -0.01 -0.05 -0.04 1.99 1.94 3cx5M1 GLU 186 HG2 0.11 -0.05 -0.05 -0.04 2.34 2.31 3cx5M1 GLU 186 HG3 0.11 0.15 -0.10 -0.04 2.34 2.46 3cx5M1 VAL 187 H 0.03 0.82 0.34 -0.55 8.24 8.88 3cx5M1 VAL 187 HA 0.03 0.19 1.07 -0.75 4.13 4.66 3cx5M1 VAL 187 HB 0.04 0.02 0.21 -0.04 2.12 2.34 3cx5M1 VAL 187 HG13 0.06 -0.02 -0.09 -0.04 0.97 0.88 3cx5M1 VAL 187 HG23 0.03 0.00 -0.06 -0.04 0.95 0.88 3cx5M1 SER 188 H 0.03 0.84 0.50 -0.55 8.46 9.28 3cx5M1 SER 188 HA 0.02 0.26 1.02 -0.75 4.49 5.03 3cx5M1 SER 188 HB2 -0.01 -0.02 -0.12 -0.04 3.95 3.77 3cx5M1 SER 188 HB3 -0.01 -0.02 0.08 -0.04 3.93 3.95 3cx5M1 GLY 189 H 0.02 0.32 0.32 -0.55 8.43 8.54 3cx5M1 GLY 189 HA2 0.04 0.27 1.08 -0.51 4.01 4.89 3cx5M1 GLY 189 HA3 0.05 -0.03 0.37 -0.51 4.01 3.89 3cx5M1 GLU 190 H -0.02 0.72 0.37 -0.55 8.60 9.12 3cx5M1 GLU 190 HA -0.02 0.12 1.05 -0.75 4.29 4.69 3cx5M1 GLU 190 HB2 -0.03 0.02 0.01 -0.04 2.09 2.05 3cx5M1 GLU 190 HB3 -0.06 -0.06 0.11 -0.04 1.99 1.93 3cx5M1 GLU 190 HG2 -0.04 -0.01 -0.01 -0.04 2.34 2.24 3cx5M1 GLU 190 HG3 -0.03 -0.04 0.05 -0.04 2.34 2.28 3cx5M1 ASN 191 H -0.03 0.32 0.20 -0.55 8.53 8.47 3cx5M1 ASN 191 HA -0.03 -0.09 0.31 -0.75 4.76 4.20 3cx5M1 ASN 191 HB2 -0.11 0.17 0.35 -0.04 2.88 3.25 3cx5M1 ASN 191 HB3 -0.07 -0.01 0.29 -0.04 2.79 2.95 3cx5M1 ASN 191 HD21 -0.07 -0.07 -0.03 -0.04 7.03 6.83 3cx5M1 ASN 191 HD22 -0.10 0.44 0.10 -0.04 7.74 8.13 3cx5M1 VAL 192 H -0.00 0.50 -0.14 -0.55 8.24 8.05 3cx5M1 VAL 192 HA 0.04 0.19 0.84 -0.75 4.13 4.44 3cx5M1 VAL 192 HB 0.04 -0.06 -0.24 -0.04 2.12 1.82 3cx5M1 VAL 192 HG13 0.12 -0.01 -0.32 -0.04 0.97 0.71 3cx5M1 VAL 192 HG23 0.05 0.09 -0.24 -0.04 0.95 0.81 3cx5M1 VAL 193 H 0.07 0.21 0.04 -0.55 8.24 8.00 3cx5M1 VAL 193 HA 0.02 0.10 0.53 -0.75 4.13 4.02 3cx5M1 VAL 193 HB 0.02 -0.07 0.03 -0.04 2.12 2.05 3cx5M1 VAL 193 HG13 0.03 0.04 -0.01 -0.04 0.97 0.99 3cx5M1 VAL 193 HG23 0.07 -0.00 0.11 -0.04 0.95 1.09 3cx5M1 GLU 194 H 0.02 0.28 0.12 -0.55 8.60 8.46 3cx5M1 GLU 194 HA 0.02 0.07 0.20 -0.75 4.29 3.83 3cx5M1 GLU 194 HB2 0.01 0.24 0.18 -0.04 2.09 2.48 3cx5M1 GLU 194 HB3 0.00 -0.04 0.12 -0.04 1.99 2.02 3cx5M1 GLU 194 HG2 0.00 -0.01 -0.19 -0.04 2.34 2.10 3cx5M1 GLU 194 HG3 0.01 -0.01 -0.09 -0.04 2.34 2.21 3cx5M1 ALA 195 H -0.01 0.09 -0.17 -0.55 8.40 7.77 3cx5M1 ALA 195 HA -0.04 0.12 0.35 -0.75 4.34 4.02 3cx5M1 ALA 195 HB3 -0.03 0.02 0.04 -0.04 1.41 1.39 3cx5M1 ASP 196 H -0.04 0.11 -0.23 -0.55 8.40 7.69 3cx5M1 ASP 196 HA -0.37 0.08 0.42 -0.75 4.63 4.00 3cx5M1 ASP 196 HB2 0.05 0.08 0.07 -0.04 2.71 2.87 3cx5M1 ASP 196 HB3 -0.13 0.02 -0.01 -0.04 2.70 2.53 3cx5M1 LEU 197 H 0.02 0.46 -0.19 -0.55 8.37 8.12 3cx5M1 LEU 197 HA 0.21 -0.01 0.27 -0.75 4.35 4.07 3cx5M1 LEU 197 HB2 0.11 -0.04 -0.12 -0.04 1.64 1.55 3cx5M1 LEU 197 HB3 0.05 0.11 -0.03 -0.04 1.64 1.72 3cx5M1 LEU 197 HG 0.07 0.04 -0.30 -0.04 1.64 1.40 3cx5M1 LEU 197 HD13 0.15 -0.02 -0.08 -0.04 0.93 0.94 3cx5M1 LEU 197 HD23 0.07 -0.01 -0.27 -0.04 0.89 0.64 3cx5M1 LYS 198 H -0.02 0.58 -0.24 -0.55 8.42 8.18 3cx5M1 LYS 198 HA 0.01 0.05 0.35 -0.75 4.32 3.97 3cx5M1 LYS 198 HB2 -0.04 0.09 0.12 -0.04 1.87 2.01 3cx5M1 LYS 198 HB3 -0.02 -0.01 -0.00 -0.04 1.79 1.72 3cx5M1 LYS 198 HG2 0.01 0.00 -0.01 -0.04 1.46 1.41 3cx5M1 LYS 198 HG3 0.00 0.08 -0.02 -0.04 1.46 1.48 3cx5M1 LYS 198 HD2 -0.01 -0.08 -0.06 -0.04 1.69 1.51 3cx5M1 LYS 198 HD3 -0.01 0.00 -0.00 -0.04 1.68 1.64 3cx5M1 LYS 198 HE2 0.01 0.08 0.07 -0.04 2.99 3.11 3cx5M1 LYS 198 HE3 0.01 -0.05 -0.02 -0.04 2.99 2.89 3cx5M1 ARG 199 H -0.16 0.37 -0.20 -0.55 8.46 7.92 3cx5M1 ARG 199 HA -0.09 0.05 0.39 -0.75 4.34 3.94 3cx5M1 ARG 199 HB2 -0.20 0.03 0.12 -0.04 1.90 1.81 3cx5M1 ARG 199 HB3 -0.52 0.04 0.17 -0.04 1.80 1.46 3cx5M1 ARG 199 HG2 -0.18 -0.01 -0.18 -0.04 1.67 1.26 3cx5M1 ARG 199 HG3 -0.11 0.00 0.02 -0.04 1.67 1.55 3cx5M1 ARG 199 HD2 -0.09 -0.00 -0.03 -0.04 3.22 3.05 3cx5M1 ARG 199 HD3 -0.14 -0.01 -0.02 -0.04 3.22 3.00 3cx5M1 PHE 200 H -0.26 0.70 -0.05 -0.55 8.34 8.17 3cx5M1 PHE 200 HA -0.00 0.02 0.39 -0.75 4.62 4.28 3cx5M1 PHE 200 HB2 0.02 0.09 0.06 -0.04 3.15 3.27 3cx5M1 PHE 200 HB3 0.01 -0.06 -0.02 -0.04 3.06 2.94 3cx5M1 PHE 200 HD2 0.02 -0.01 -0.16 -0.04 7.28 7.10 3cx5M1 PHE 200 HE2 0.03 -0.02 -0.06 -0.04 7.38 7.28 3cx5M1 PHE 200 HZ 0.03 0.00 -0.02 -0.04 7.32 7.29 3cx5M1 VAL 201 H 0.10 0.60 -0.18 -0.55 8.24 8.21 3cx5M1 VAL 201 HA 0.06 -0.06 0.37 -0.75 4.13 3.74 3cx5M1 VAL 201 HB 0.04 0.13 0.08 -0.04 2.12 2.32 3cx5M1 VAL 201 HG13 0.02 -0.01 -0.17 -0.04 0.97 0.78 3cx5M1 VAL 201 HG23 0.07 0.03 -0.02 -0.04 0.95 0.99 3cx5M1 ASP 202 H 0.02 0.42 -0.29 -0.55 8.40 8.00 3cx5M1 ASP 202 HA -0.00 0.05 0.44 -0.75 4.63 4.36 3cx5M1 ASP 202 HB2 -0.01 0.10 0.14 -0.04 2.71 2.89 3cx5M1 ASP 202 HB3 -0.01 -0.06 0.04 -0.04 2.70 2.63 3cx5M1 GLU 203 H 0.04 0.26 -0.29 -0.55 8.60 8.06 3cx5M1 GLU 203 HA -0.00 0.09 0.62 -0.75 4.29 4.25 3cx5M1 GLU 203 HB2 0.10 0.03 0.10 -0.04 2.09 2.28 3cx5M1 GLU 203 HB3 0.04 -0.09 0.05 -0.04 1.99 1.95 3cx5M1 GLU 203 HG2 0.02 -0.04 -0.02 -0.04 2.34 2.26 3cx5M1 GLU 203 HG3 0.02 0.20 0.03 -0.04 2.34 2.55 3cx5M1 SER 204 H 0.02 0.28 -0.25 -0.55 8.46 7.95 3cx5M1 SER 204 HA -0.06 0.05 0.46 -0.75 4.49 4.19 3cx5M1 SER 204 HB2 -0.05 -0.13 0.08 -0.04 3.95 3.81 3cx5M1 SER 204 HB3 0.00 0.12 0.01 -0.04 3.93 4.03 3cx5M1 LEU 205 H -0.13 0.12 0.10 -0.55 8.37 7.91 3cx5M1 LEU 205 HA -0.28 0.16 0.40 -0.75 4.35 3.88 3cx5M1 LEU 205 HB2 -0.22 -0.03 -0.07 -0.04 1.64 1.28 3cx5M1 LEU 205 HB3 -0.78 0.06 0.04 -0.04 1.64 0.91 3cx5M1 LEU 205 HG -0.47 0.06 -0.01 -0.04 1.64 1.18 3cx5M1 LEU 205 HD13 -0.15 -0.00 -0.01 -0.04 0.93 0.72 3cx5M1 LEU 205 HD23 -0.25 -0.00 -0.06 -0.04 0.89 0.54 3cx5M1 LEU 206 H -0.07 0.04 -0.57 -0.55 8.37 7.22 3cx5M1 LEU 206 HA -0.02 0.09 0.38 -0.75 4.35 4.04 3cx5M1 LEU 206 HB2 -0.02 -0.07 0.05 -0.04 1.64 1.56 3cx5M1 LEU 206 HB3 -0.01 0.13 -0.08 -0.04 1.64 1.64 3cx5M1 LEU 206 HG -0.01 0.06 -0.06 -0.04 1.64 1.59 3cx5M1 LEU 206 HD13 -0.05 -0.02 -0.03 -0.04 0.93 0.79 3cx5M1 LEU 206 HD23 0.00 -0.01 -0.06 -0.04 0.89 0.78 3cx5M1 SER 207 H -0.04 0.36 -0.20 -0.55 8.46 8.04 3cx5M1 SER 207 HA -0.00 0.08 0.42 -0.75 4.49 4.24 3cx5M1 SER 207 HB2 -0.01 -0.06 0.10 -0.04 3.95 3.93 3cx5M1 SER 207 HB3 -0.01 -0.03 0.08 -0.04 3.93 3.93 3cx5M1 THR 208 H -0.08 0.08 -0.67 -0.55 8.28 7.05 3cx5M1 THR 208 HA -0.01 0.06 0.53 -0.75 4.39 4.22 3cx5M1 THR 208 HB -0.41 0.12 0.03 -0.04 4.32 4.01 3cx5M1 THR 208 HG23 -0.03 -0.03 0.03 -0.04 1.22 1.14 3cx5M1 LEU 209 H 0.04 0.21 -0.39 -0.55 8.37 7.68 3cx5M1 LEU 209 HA 0.22 0.03 0.44 -0.75 4.35 4.29 3cx5M1 LEU 209 HB2 0.06 0.15 0.07 -0.04 1.64 1.88 3cx5M1 LEU 209 HB3 0.07 0.06 0.05 -0.04 1.64 1.78 3cx5M1 LEU 209 HG 0.12 0.03 0.04 -0.04 1.64 1.79 3cx5M1 LEU 209 HD13 0.01 -0.02 -0.14 -0.04 0.93 0.75 3cx5M1 LEU 209 HD23 0.16 0.02 -0.13 -0.04 0.89 0.90 3cx5M1 PRO 210 HA 0.03 0.06 0.50 -0.51 4.44 4.51 3cx5M1 PRO 210 HB2 0.00 -0.02 -0.02 -0.04 2.28 2.20 3cx5M1 PRO 210 HB3 0.01 0.01 0.12 -0.04 2.02 2.13 3cx5M1 PRO 210 HG2 0.02 0.02 0.18 -0.04 2.03 2.20 3cx5M1 PRO 210 HG3 -0.00 0.04 0.12 -0.04 2.03 2.14 3cx5M1 PRO 210 HD2 0.06 0.17 0.31 -0.04 3.68 4.18 3cx5M1 PRO 210 HD3 0.04 0.12 0.23 -0.04 3.65 4.00 3cx5M1 ALA 211 H 0.01 0.16 0.13 -0.55 8.40 8.16 3cx5M1 ALA 211 HA 0.01 -0.06 0.74 -0.75 4.34 4.27 3cx5M1 ALA 211 HB3 0.01 0.03 0.17 -0.04 1.41 1.58 3cx5M1 GLY 212 H 0.00 0.18 -0.06 -0.55 8.43 8.00 3cx5M1 GLY 212 HA2 -0.01 0.08 0.37 -0.51 4.01 3.94 3cx5M1 GLY 212 HA3 -0.02 0.07 0.33 -0.51 4.01 3.88 3cx5M1 LYS 213 H -0.04 0.20 0.12 -0.55 8.42 8.15 3cx5M1 LYS 213 HA -0.02 0.20 0.85 -0.75 4.32 4.59 3cx5M1 LYS 213 HB2 -0.04 0.02 -0.10 -0.04 1.87 1.71 3cx5M1 LYS 213 HB3 -0.03 0.05 0.01 -0.04 1.79 1.78 3cx5M1 LYS 213 HG2 -0.02 0.04 -0.09 -0.04 1.46 1.35 3cx5M1 LYS 213 HG3 -0.02 -0.07 -0.08 -0.04 1.46 1.24 3cx5M1 LYS 213 HD2 -0.02 0.02 -0.04 -0.04 1.69 1.60 3cx5M1 LYS 213 HD3 -0.02 0.02 -0.03 -0.04 1.68 1.60 3cx5M1 LYS 213 HE2 -0.01 -0.00 -0.03 -0.04 2.99 2.90 3cx5M1 LYS 213 HE3 -0.02 -0.01 -0.03 -0.04 2.99 2.89 3cx5M1 SER 214 H -0.04 0.16 0.09 -0.55 8.46 8.13 3cx5M1 SER 214 HA -0.08 0.14 0.55 -0.75 4.49 4.35 3cx5M1 SER 214 HB2 -0.04 0.21 0.14 -0.04 3.95 4.22 3cx5M1 SER 214 HB3 -0.06 -0.04 0.21 -0.04 3.93 4.00 3cx5M1 LEU 215 H -0.19 0.25 0.17 -0.55 8.37 8.05 3cx5M1 LEU 215 HA -0.08 0.08 0.42 -0.75 4.35 4.02 3cx5M1 LEU 215 HB2 -0.66 0.06 0.13 -0.04 1.64 1.13 3cx5M1 LEU 215 HB3 -0.25 -0.04 0.13 -0.04 1.64 1.44 3cx5M1 LEU 215 HG -0.21 0.07 0.13 -0.04 1.64 1.59 3cx5M1 LEU 215 HD13 -0.31 0.08 0.06 -0.04 0.93 0.72 3cx5M1 LEU 215 HD23 -0.08 -0.01 -0.04 -0.04 0.89 0.72 3cx5M1 VAL 216 H -0.20 -0.01 -0.51 -0.55 8.24 6.96 3cx5M1 VAL 216 HA 0.03 -0.00 0.39 -0.75 4.13 3.79 3cx5M1 VAL 216 HB -0.15 0.01 0.00 -0.04 2.12 1.95 3cx5M1 VAL 216 HG13 -0.04 0.01 -0.15 -0.04 0.97 0.75 3cx5M1 VAL 216 HG23 -0.66 -0.01 0.01 -0.04 0.95 0.25 3cx5M1 SER 217 H 0.04 0.09 0.18 -0.55 8.46 8.22 3cx5M1 SER 217 HA 0.01 0.10 0.73 -0.75 4.49 4.57 3cx5M1 SER 217 HB2 0.02 0.07 0.05 -0.04 3.95 4.05 3cx5M1 SER 217 HB3 -0.00 -0.01 0.09 -0.04 3.93 3.96 3cx5M1 LYS 218 H 0.00 0.07 0.16 -0.55 8.42 8.10 3cx5M1 LYS 218 HA 0.01 0.13 0.59 -0.75 4.32 4.30 3cx5M1 LYS 218 HB2 0.00 0.03 0.12 -0.04 1.87 1.97 3cx5M1 LYS 218 HB3 0.01 -0.04 0.04 -0.04 1.79 1.76 3cx5M1 LYS 218 HG2 0.01 -0.04 -0.01 -0.04 1.46 1.38 3cx5M1 LYS 218 HG3 0.01 0.02 0.04 -0.04 1.46 1.49 3cx5M1 LYS 218 HD2 0.00 0.01 -0.01 -0.04 1.69 1.65 3cx5M1 LYS 218 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.61 3cx5M1 LYS 218 HE2 0.01 0.01 -0.09 -0.04 2.99 2.87 3cx5M1 LYS 218 HE3 -0.00 -0.01 -0.27 -0.04 2.99 2.67 3cx5M1 SER 219 H 0.01 -0.04 0.06 -0.55 8.46 7.95 3cx5M1 SER 219 HA 0.02 0.01 0.39 -0.75 4.49 4.16 3cx5M1 SER 219 HB2 0.02 0.05 0.08 -0.04 3.95 4.06 3cx5M1 SER 219 HB3 0.01 -0.04 0.11 -0.04 3.93 3.97 3cx5M1 GLU 220 H 0.04 0.01 0.16 -0.55 8.60 8.26 3cx5M1 GLU 220 HA 0.05 0.28 0.61 -0.75 4.29 4.47 3cx5M1 GLU 220 HB2 0.08 -0.06 0.11 -0.04 2.09 2.17 3cx5M1 GLU 220 HB3 0.11 0.09 0.10 -0.04 1.99 2.25 3cx5M1 GLU 220 HG2 0.05 0.11 0.06 -0.04 2.34 2.51 3cx5M1 GLU 220 HG3 0.05 -0.07 0.12 -0.04 2.34 2.40 3cx5M1 PRO 221 HA 0.04 0.01 0.45 -0.51 4.44 4.43 3cx5M1 PRO 221 HB2 0.13 0.05 -0.10 -0.04 2.28 2.32 3cx5M1 PRO 221 HB3 -0.06 0.00 0.07 -0.04 2.02 1.99 3cx5M1 PRO 221 HG2 -0.15 -0.04 -0.03 -0.04 2.03 1.78 3cx5M1 PRO 221 HG3 -0.08 0.03 0.04 -0.04 2.03 1.97 3cx5M1 PRO 221 HD2 0.10 0.04 0.20 -0.04 3.68 3.98 3cx5M1 PRO 221 HD3 0.03 0.32 0.35 -0.04 3.65 4.31 3cx5M1 LYS 222 H 0.06 0.09 0.17 -0.55 8.42 8.18 3cx5M1 LYS 222 HA -0.11 0.02 0.54 -0.75 4.32 4.01 3cx5M1 LYS 222 HB2 -0.05 -0.05 0.14 -0.04 1.87 1.87 3cx5M1 LYS 222 HB3 0.02 0.04 0.15 -0.04 1.79 1.96 3cx5M1 LYS 222 HG2 -0.51 0.11 -0.15 -0.04 1.46 0.87 3cx5M1 LYS 222 HG3 -0.35 -0.04 0.09 -0.04 1.46 1.12 3cx5M1 LYS 222 HD2 -0.15 -0.02 -0.01 -0.04 1.69 1.47 3cx5M1 LYS 222 HD3 -0.07 -0.05 0.02 -0.04 1.68 1.54 3cx5M1 LYS 222 HE2 0.07 0.02 0.02 -0.04 2.99 3.06 3cx5M1 LYS 222 HE3 0.24 0.05 -0.06 -0.04 2.99 3.17 3cx5M1 PHE 223 H -0.63 0.09 0.23 -0.55 8.34 7.48 3cx5M1 PHE 223 HA -0.05 0.42 0.97 -0.75 4.62 5.20 3cx5M1 PHE 223 HB2 -0.21 0.03 0.17 -0.04 3.15 3.10 3cx5M1 PHE 223 HB3 0.04 0.01 -0.12 -0.04 3.06 2.95 3cx5M1 PHE 223 HD2 -0.04 0.16 -0.19 -0.04 7.28 7.17 3cx5M1 PHE 223 HE2 -0.03 -0.05 -0.07 -0.04 7.38 7.20 3cx5M1 PHE 223 HZ -0.03 -0.06 -0.03 -0.04 7.32 7.16 3cx5M1 PHE 224 H 0.18 0.53 0.34 -0.55 8.34 8.84 3cx5M1 PHE 224 HA -0.03 0.08 0.85 -0.75 4.62 4.77 3cx5M1 PHE 224 HB2 -0.02 0.24 0.09 -0.04 3.15 3.41 3cx5M1 PHE 224 HB3 -0.02 -0.06 0.04 -0.04 3.06 2.98 3cx5M1 PHE 224 HD2 -0.01 0.05 -0.24 -0.04 7.28 7.04 3cx5M1 PHE 224 HE2 0.00 0.03 -0.17 -0.04 7.38 7.20 3cx5M1 PHE 224 HZ -0.01 -0.06 -0.10 -0.04 7.32 7.12 3cx5M1 LEU 225 H 0.13 0.23 0.17 -0.55 8.37 8.36 3cx5M1 LEU 225 HA 0.08 0.17 0.82 -0.75 4.35 4.67 3cx5M1 LEU 225 HB2 0.08 -0.00 0.03 -0.04 1.64 1.70 3cx5M1 LEU 225 HB3 0.05 -0.05 -0.00 -0.04 1.64 1.60 3cx5M1 LEU 225 HG 0.35 -0.01 -0.40 -0.04 1.64 1.53 3cx5M1 LEU 225 HD13 0.17 -0.01 -0.04 -0.04 0.93 1.01 3cx5M1 LEU 225 HD23 0.06 0.05 -0.03 -0.04 0.89 0.92 3cx5M1 GLY 226 H -0.04 0.33 0.10 -0.55 8.43 8.27 3cx5M1 GLY 226 HA2 -0.14 0.11 0.44 -0.51 4.01 3.90 3cx5M1 GLY 226 HA3 -0.05 0.05 0.52 -0.51 4.01 4.02 3cx5M1 GLU 227 H 0.01 0.05 -0.16 -0.55 8.60 7.95 3cx5M1 GLU 227 HA 0.01 0.16 0.77 -0.75 4.29 4.47 3cx5M1 GLU 227 HB2 0.02 -0.03 -0.11 -0.04 2.09 1.93 3cx5M1 GLU 227 HB3 -0.01 0.00 -0.04 -0.04 1.99 1.91 3cx5M1 GLU 227 HG2 0.08 -0.04 -0.37 -0.04 2.34 1.97 3cx5M1 GLU 227 HG3 0.03 0.23 -0.10 -0.04 2.34 2.46 3cx5M1 GLU 228 H 0.02 0.26 0.24 -0.55 8.60 8.58 3cx5M1 GLU 228 HA 0.08 0.47 0.98 -0.75 4.29 5.07 3cx5M1 GLU 228 HB2 0.14 -0.00 -0.09 -0.04 2.09 2.10 3cx5M1 GLU 228 HB3 0.09 -0.03 0.06 -0.04 1.99 2.07 3cx5M1 GLU 228 HG2 0.11 -0.02 -0.28 -0.04 2.34 2.10 3cx5M1 GLU 228 HG3 0.23 0.12 0.00 -0.04 2.34 2.65 3cx5M1 ASN 229 H 0.00 0.50 0.37 -0.55 8.53 8.86 3cx5M1 ASN 229 HA 0.02 0.09 0.68 -0.75 4.76 4.79 3cx5M1 ASN 229 HB2 -0.00 0.03 -0.18 -0.04 2.88 2.68 3cx5M1 ASN 229 HB3 -0.01 -0.03 -0.00 -0.04 2.79 2.71 3cx5M1 ASN 229 HD21 0.00 0.00 -0.04 -0.04 7.03 6.96 3cx5M1 ASN 229 HD22 -0.00 -0.04 -0.14 -0.04 7.74 7.52 3cx5M1 ARG 230 H 0.01 0.21 0.19 -0.55 8.46 8.31 3cx5M1 ARG 230 HA -0.05 0.27 1.12 -0.75 4.34 4.92 3cx5M1 ARG 230 HB2 0.01 -0.01 0.08 -0.04 1.90 1.94 3cx5M1 ARG 230 HB3 -0.04 0.00 0.02 -0.04 1.80 1.74 3cx5M1 ARG 230 HG2 -0.05 0.04 -0.13 -0.04 1.67 1.49 3cx5M1 ARG 230 HG3 0.03 -0.08 -0.20 -0.04 1.67 1.38 3cx5M1 ARG 230 HD2 0.07 -0.03 -0.06 -0.04 3.22 3.15 3cx5M1 ARG 230 HD3 0.08 -0.01 -0.04 -0.04 3.22 3.20 3cx5M1 VAL 231 H -0.03 0.74 0.35 -0.55 8.24 8.75 3cx5M1 VAL 231 HA 0.02 0.15 1.04 -0.75 4.13 4.59 3cx5M1 VAL 231 HB -0.02 -0.04 0.13 -0.04 2.12 2.15 3cx5M1 VAL 231 HG13 0.03 0.04 -0.11 -0.04 0.97 0.89 3cx5M1 VAL 231 HG23 -0.01 0.01 -0.23 -0.04 0.95 0.68 3cx5M1 ARG 232 H 0.04 0.16 0.16 -0.55 8.46 8.27 3cx5M1 ARG 232 HA 0.06 0.15 0.68 -0.75 4.34 4.47 3cx5M1 ARG 232 HB2 0.04 0.02 0.11 -0.04 1.90 2.03 3cx5M1 ARG 232 HB3 0.04 0.01 0.09 -0.04 1.80 1.89 3cx5M1 ARG 232 HG2 0.03 -0.04 0.02 -0.04 1.67 1.64 3cx5M1 ARG 232 HG3 0.03 0.03 0.09 -0.04 1.67 1.78 3cx5M1 ARG 232 HD2 0.03 0.02 0.01 -0.04 3.22 3.24 3cx5M1 ARG 232 HD3 0.02 0.02 0.02 -0.04 3.22 3.25 3cx5M1 PHE 233 H 0.12 0.39 0.31 -0.55 8.34 8.60 3cx5M1 PHE 233 HA -0.01 0.09 0.61 -0.75 4.62 4.56 3cx5M1 PHE 233 HB2 -0.01 0.12 -0.21 -0.04 3.15 3.01 3cx5M1 PHE 233 HB3 -0.02 -0.11 -0.07 -0.04 3.06 2.83 3cx5M1 PHE 233 HD2 -0.02 0.01 -0.18 -0.04 7.28 7.05 3cx5M1 PHE 233 HE2 -0.04 -0.01 -0.03 -0.04 7.38 7.27 3cx5M1 PHE 233 HZ -0.04 0.06 -0.02 -0.04 7.32 7.27 3cx5M1 ILE 234 H -0.61 0.20 0.11 -0.55 8.25 7.41 3cx5M1 ILE 234 HA -0.23 0.08 0.78 -0.75 4.18 4.06 3cx5M1 ILE 234 HB -0.35 0.03 0.18 -0.04 1.89 1.71 3cx5M1 ILE 234 HG12 -0.11 0.01 -0.03 -0.04 1.49 1.31 3cx5M1 ILE 234 HG13 -0.15 -0.04 -0.00 -0.04 1.21 0.97 3cx5M1 ILE 234 HG23 -0.15 0.00 -0.07 -0.04 0.93 0.67 3cx5M1 ILE 234 HD13 -0.09 0.01 0.01 -0.04 0.88 0.77 3cx5M1 GLY 235 H -0.15 0.26 0.19 -0.55 8.43 8.18 3cx5M1 GLY 235 HA2 -0.08 -0.00 0.29 -0.51 4.01 3.71 3cx5M1 GLY 235 HA3 -0.11 0.19 0.79 -0.51 4.01 4.37 3cx5M1 ASP 236 H 0.20 0.14 0.11 -0.55 8.40 8.31 3cx5M1 ASP 236 HA 0.07 0.05 0.56 -0.75 4.63 4.54 3cx5M1 ASP 236 HB2 0.10 -0.00 0.07 -0.04 2.71 2.83 3cx5M1 ASP 236 HB3 0.05 0.08 -0.13 -0.04 2.70 2.67 3cx5M1 SER 237 H 0.06 0.45 0.32 -0.55 8.46 8.74 3cx5M1 SER 237 HA 0.08 0.27 1.00 -0.75 4.49 5.08 3cx5M1 SER 237 HB2 0.04 0.03 0.06 -0.04 3.95 4.04 3cx5M1 SER 237 HB3 0.04 0.05 0.02 -0.04 3.93 3.99 3cx5M1 VAL 238 H 0.01 0.75 0.40 -0.55 8.24 8.85 3cx5M1 VAL 238 HA 0.04 0.37 0.95 -0.75 4.13 4.73 3cx5M1 VAL 238 HB 0.00 -0.03 -0.14 -0.04 2.12 1.91 3cx5M1 VAL 238 HG13 -0.06 0.01 -0.16 -0.04 0.97 0.71 3cx5M1 VAL 238 HG23 0.11 -0.02 -0.24 -0.04 0.95 0.76 3cx5M1 ALA 239 H 0.05 0.54 0.38 -0.55 8.40 8.82 3cx5M1 ALA 239 HA -0.12 0.25 1.00 -0.75 4.34 4.71 3cx5M1 ALA 239 HB3 0.17 -0.01 0.10 -0.04 1.41 1.63 3cx5M1 ALA 240 H -0.25 0.60 0.37 -0.55 8.40 8.56 3cx5M1 ALA 240 HA -0.10 0.28 1.05 -0.75 4.34 4.82 3cx5M1 ALA 240 HB3 -0.16 -0.02 -0.05 -0.04 1.41 1.14 3cx5M1 ILE 241 H -0.19 0.47 0.38 -0.55 8.25 8.35 3cx5M1 ILE 241 HA 0.18 0.42 1.23 -0.75 4.18 5.26 3cx5M1 ILE 241 HB -0.07 0.05 0.07 -0.04 1.89 1.89 3cx5M1 ILE 241 HG12 -0.08 -0.00 0.11 -0.04 1.49 1.48 3cx5M1 ILE 241 HG13 0.02 -0.03 -0.13 -0.04 1.21 1.03 3cx5M1 ILE 241 HG23 0.02 -0.01 -0.16 -0.04 0.93 0.73 3cx5M1 ILE 241 HD13 -0.19 0.00 -0.11 -0.04 0.88 0.54 3cx5M1 GLY 242 H 0.15 0.59 0.39 -0.55 8.43 9.01 3cx5M1 GLY 242 HA2 -0.03 0.41 1.11 -0.51 4.01 4.98 3cx5M1 GLY 242 HA3 -0.04 -0.02 0.33 -0.51 4.01 3.76 3cx5M1 ILE 243 H 0.08 0.57 0.31 -0.55 8.25 8.66 3cx5M1 ILE 243 HA 0.02 0.22 1.06 -0.75 4.18 4.72 3cx5M1 ILE 243 HB 0.03 -0.12 0.09 -0.04 1.89 1.85 3cx5M1 ILE 243 HG12 0.23 0.11 -0.10 -0.04 1.49 1.68 3cx5M1 ILE 243 HG13 0.24 -0.11 -0.47 -0.04 1.21 0.83 3cx5M1 ILE 243 HG23 -0.01 0.07 -0.03 -0.04 0.93 0.91 3cx5M1 ILE 243 HD13 0.12 -0.01 -0.12 -0.04 0.88 0.82 3cx5M1 PRO 244 HA -0.10 0.18 0.70 -0.51 4.44 4.70 3cx5M1 PRO 244 HB2 -0.86 -0.04 0.04 -0.04 2.28 1.39 3cx5M1 PRO 244 HB3 -0.34 0.10 0.07 -0.04 2.02 1.81 3cx5M1 PRO 244 HG2 -0.18 0.10 0.08 -0.04 2.03 1.99 3cx5M1 PRO 244 HG3 -0.36 0.05 0.06 -0.04 2.03 1.74 3cx5M1 PRO 244 HD2 -0.18 0.09 0.24 -0.04 3.68 3.79 3cx5M1 PRO 244 HD3 -0.09 0.15 0.23 -0.04 3.65 3.90 3cx5M1 VAL 245 H -0.08 0.66 0.29 -0.55 8.24 8.56 3cx5M1 VAL 245 HA -0.29 0.19 1.05 -0.75 4.13 4.33 3cx5M1 VAL 245 HB -0.32 -0.04 -0.16 -0.04 2.12 1.56 3cx5M1 VAL 245 HG13 -0.79 0.04 -0.30 -0.04 0.97 -0.11 3cx5M1 VAL 245 HG23 -0.04 0.01 -0.27 -0.04 0.95 0.60 3cx5M1 ASN 246 H -0.07 0.11 0.09 -0.55 8.53 8.12 3cx5M1 ASN 246 HA -0.00 0.21 0.41 -0.75 4.76 4.63 3cx5M1 ASN 246 HB2 0.03 -0.39 -0.01 -0.04 2.88 2.47 3cx5M1 ASN 246 HB3 0.03 0.04 0.14 -0.04 2.79 2.95 3cx5M1 ASN 246 HD21 0.03 0.08 0.02 -0.04 7.03 7.12 3cx5M1 ASN 246 HD22 0.04 0.00 0.04 -0.04 7.74 7.78 3cx5M1 LYS 247 H 0.04 0.22 0.15 -0.55 8.42 8.28 3cx5M1 LYS 247 HA 0.04 0.15 0.33 -0.75 4.32 4.09 3cx5M1 LYS 247 HB2 0.03 -0.08 0.11 -0.04 1.87 1.89 3cx5M1 LYS 247 HB3 0.03 0.07 0.01 -0.04 1.79 1.86 3cx5M1 LYS 247 HG2 0.05 0.05 -0.13 -0.04 1.46 1.38 3cx5M1 LYS 247 HG3 0.04 -0.01 -0.07 -0.04 1.46 1.38 3cx5M1 LYS 247 HD2 0.04 0.15 0.07 -0.04 1.69 1.91 3cx5M1 LYS 247 HD3 0.03 -0.09 0.03 -0.04 1.68 1.61 3cx5M1 LYS 247 HE2 0.03 -0.13 0.02 -0.04 2.99 2.87 3cx5M1 LYS 247 HE3 0.04 0.24 0.13 -0.04 2.99 3.36 3cx5M1 ALA 248 H 0.03 0.06 -0.10 -0.55 8.40 7.85 3cx5M1 ALA 248 HA 0.02 0.17 0.54 -0.75 4.34 4.32 3cx5M1 ALA 248 HB3 0.03 0.02 0.04 -0.04 1.41 1.46 3cx5M1 SER 249 H 0.05 0.04 -0.44 -0.55 8.46 7.57 3cx5M1 SER 249 HA 0.11 0.16 0.61 -0.75 4.49 4.60 3cx5M1 SER 249 HB2 0.09 0.01 0.04 -0.04 3.95 4.04 3cx5M1 SER 249 HB3 0.08 -0.07 0.06 -0.04 3.93 3.95 3cx5M1 LEU 250 H 0.07 0.31 -0.57 -0.55 8.37 7.63 3cx5M1 LEU 250 HA 0.17 0.04 0.28 -0.75 4.35 4.09 3cx5M1 LEU 250 HB2 0.07 -0.04 -0.07 -0.04 1.64 1.55 3cx5M1 LEU 250 HB3 0.05 0.23 -0.02 -0.04 1.64 1.86 3cx5M1 LEU 250 HG 0.04 -0.07 -0.22 -0.04 1.64 1.35 3cx5M1 LEU 250 HD13 0.03 0.00 -0.07 -0.04 0.93 0.86 3cx5M1 LEU 250 HD23 0.00 0.14 -0.04 -0.04 0.89 0.95 3cx5M1 ALA 251 H 0.07 0.24 -0.34 -0.55 8.40 7.82 3cx5M1 ALA 251 HA 0.12 0.12 0.34 -0.75 4.34 4.17 3cx5M1 ALA 251 HB3 0.03 0.03 -0.13 -0.04 1.41 1.29 3cx5M1 GLN 252 H 0.10 0.23 -0.25 -0.55 8.47 8.00 3cx5M1 GLN 252 HA 0.02 0.07 0.45 -0.75 4.36 4.15 3cx5M1 GLN 252 HB2 -0.09 0.02 0.04 -0.04 2.15 2.08 3cx5M1 GLN 252 HB3 0.01 -0.00 0.05 -0.04 2.02 2.04 3cx5M1 GLN 252 HG2 0.10 0.08 0.06 -0.04 2.40 2.60 3cx5M1 GLN 252 HG3 -0.27 0.03 -0.21 -0.04 2.39 1.90 3cx5M1 GLN 252 HE21 0.08 0.01 0.03 -0.04 6.97 7.06 3cx5M1 GLN 252 HE22 0.17 -0.03 0.05 -0.04 7.69 7.84 3cx5M1 TYR 253 H 0.20 0.26 -0.43 -0.55 8.29 7.78 3cx5M1 TYR 253 HA -0.22 0.10 0.55 -0.75 4.56 4.24 3cx5M1 TYR 253 HB2 0.02 0.08 0.00 -0.04 3.06 3.13 3cx5M1 TYR 253 HB3 0.05 -0.02 -0.07 -0.04 2.98 2.90 3cx5M1 TYR 253 HD2 -0.36 0.19 -0.03 -0.04 7.15 6.91 3cx5M1 TYR 253 HE2 -0.11 -0.01 -0.05 -0.04 6.85 6.63 3cx5M1 GLU 254 H 0.18 0.34 -0.30 -0.55 8.60 8.27 3cx5M1 GLU 254 HA 0.16 0.04 0.39 -0.75 4.29 4.12 3cx5M1 GLU 254 HB2 0.28 0.11 0.18 -0.04 2.09 2.62 3cx5M1 GLU 254 HB3 0.30 0.00 -0.05 -0.04 1.99 2.20 3cx5M1 GLU 254 HG2 0.14 0.00 -0.01 -0.04 2.34 2.44 3cx5M1 GLU 254 HG3 0.22 0.02 -0.02 -0.04 2.34 2.52 3cx5M1 VAL 255 H 0.09 0.42 -0.16 -0.55 8.24 8.04 3cx5M1 VAL 255 HA -0.03 0.04 0.36 -0.75 4.13 3.74 3cx5M1 VAL 255 HB -0.05 0.02 -0.05 -0.04 2.12 1.99 3cx5M1 VAL 255 HG13 -0.07 0.07 0.04 -0.04 0.97 0.96 3cx5M1 VAL 255 HG23 -0.06 -0.01 -0.04 -0.04 0.95 0.80 3cx5M1 LEU 256 H -0.09 0.32 -0.51 -0.55 8.37 7.54 3cx5M1 LEU 256 HA -0.08 0.01 0.28 -0.75 4.35 3.80 3cx5M1 LEU 256 HB2 -0.60 0.09 0.06 -0.04 1.64 1.14 3cx5M1 LEU 256 HB3 -0.37 0.09 0.09 -0.04 1.64 1.41 3cx5M1 LEU 256 HG -0.27 -0.00 -0.32 -0.04 1.64 1.01 3cx5M1 LEU 256 HD13 -0.41 -0.02 -0.08 -0.04 0.93 0.38 3cx5M1 LEU 256 HD23 -1.67 -0.00 -0.11 -0.04 0.89 -0.94 3cx5M1 ALA 257 H 0.15 0.51 -0.29 -0.55 8.40 8.23 3cx5M1 ALA 257 HA 0.27 0.00 0.21 -0.75 4.34 4.07 3cx5M1 ALA 257 HB3 0.18 0.05 -0.08 -0.04 1.41 1.52 3cx5M1 ASN 258 H 0.10 0.44 -0.23 -0.55 8.53 8.29 3cx5M1 ASN 258 HA 0.10 0.09 0.42 -0.75 4.76 4.62 3cx5M1 ASN 258 HB2 0.07 0.07 0.11 -0.04 2.88 3.08 3cx5M1 ASN 258 HB3 0.11 -0.07 -0.06 -0.04 2.79 2.74 3cx5M1 ASN 258 HD21 -0.06 0.00 -0.04 -0.04 7.03 6.89 3cx5M1 ASN 258 HD22 -0.06 0.01 -0.01 -0.04 7.74 7.64 3cx5M1 TYR 259 H 0.20 0.66 -0.16 -0.55 8.29 8.43 3cx5M1 TYR 259 HA 0.03 -0.08 0.34 -0.75 4.56 4.09 3cx5M1 TYR 259 HB2 -0.01 -0.03 0.05 -0.04 3.06 3.03 3cx5M1 TYR 259 HB3 -0.03 0.12 0.14 -0.04 2.98 3.17 3cx5M1 TYR 259 HD2 -0.03 -0.01 -0.14 -0.04 7.15 6.93 3cx5M1 TYR 259 HE2 -0.01 0.02 -0.14 -0.04 6.85 6.68 3cx5M1 LEU 260 H 0.15 0.71 -0.16 -0.55 8.37 8.52 3cx5M1 LEU 260 HA -0.16 -0.06 0.34 -0.75 4.35 3.71 3cx5M1 LEU 260 HB2 0.11 0.11 0.02 -0.04 1.64 1.84 3cx5M1 LEU 260 HB3 0.05 -0.05 -0.04 -0.04 1.64 1.56 3cx5M1 LEU 260 HG 0.18 0.17 -0.02 -0.04 1.64 1.93 3cx5M1 LEU 260 HD13 0.18 -0.02 -0.14 -0.04 0.93 0.91 3cx5M1 LEU 260 HD23 0.11 -0.03 -0.11 -0.04 0.89 0.82 3cx5M1 THR 261 H 0.03 0.30 -0.58 -0.55 8.28 7.48 3cx5M1 THR 261 HA -0.01 0.17 0.85 -0.75 4.39 4.65 3cx5M1 THR 261 HB 0.05 0.03 0.14 -0.04 4.32 4.50 3cx5M1 THR 261 HG23 0.02 -0.01 0.13 -0.04 1.22 1.32 3cx5M1 SER 262 H -0.11 0.34 -0.30 -0.55 8.46 7.85 3cx5M1 SER 262 HA -0.03 0.19 0.93 -0.75 4.49 4.83 3cx5M1 SER 262 HB2 -0.48 -0.16 0.16 -0.04 3.95 3.43 3cx5M1 SER 262 HB3 0.09 0.26 -0.00 -0.04 3.93 4.24 3cx5M1 ALA 263 H -0.20 0.15 0.15 -0.55 8.40 7.95 3cx5M1 ALA 263 HA -0.10 0.17 0.48 -0.75 4.34 4.14 3cx5M1 ALA 263 HB3 -0.10 0.01 0.10 -0.04 1.41 1.37 3cx5M1 LEU 264 H -0.23 0.02 -0.42 -0.55 8.37 7.19 3cx5M1 LEU 264 HA -0.10 0.09 0.43 -0.75 4.35 4.02 3cx5M1 LEU 264 HB2 -0.16 0.07 -0.03 -0.04 1.64 1.49 3cx5M1 LEU 264 HB3 0.05 -0.01 0.01 -0.04 1.64 1.65 3cx5M1 LEU 264 HG -0.26 -0.09 -0.02 -0.04 1.64 1.23 3cx5M1 LEU 264 HD13 -0.04 -0.00 -0.13 -0.04 0.93 0.71 3cx5M1 LEU 264 HD23 -0.07 0.01 -0.06 -0.04 0.89 0.73 3cx5M1 SER 265 H -0.31 0.37 -0.28 -0.55 8.46 7.70 3cx5M1 SER 265 HA -0.26 0.16 0.97 -0.75 4.49 4.61 3cx5M1 SER 265 HB2 -1.39 0.04 -0.16 -0.04 3.95 2.40 3cx5M1 SER 265 HB3 -0.42 0.18 0.10 -0.04 3.93 3.75 3cx5M1 GLU 266 H -0.06 0.19 0.13 -0.55 8.60 8.31 3cx5M1 GLU 266 HA -0.05 0.14 0.41 -0.75 4.29 4.04 3cx5M1 GLU 266 HB2 -0.01 0.00 0.07 -0.04 2.09 2.11 3cx5M1 GLU 266 HB3 -0.01 0.01 0.07 -0.04 1.99 2.01 3cx5M1 GLU 266 HG2 -0.02 0.03 0.00 -0.04 2.34 2.32 3cx5M1 GLU 266 HG3 -0.01 0.02 0.05 -0.04 2.34 2.36 3cx5M1 LEU 267 H -0.06 0.07 -0.27 -0.55 8.37 7.56 3cx5M1 LEU 267 HA -0.02 0.22 0.82 -0.75 4.35 4.62 3cx5M1 LEU 267 HB2 0.00 0.01 0.08 -0.04 1.64 1.70 3cx5M1 LEU 267 HB3 0.00 0.03 -0.04 -0.04 1.64 1.59 3cx5M1 LEU 267 HG 0.00 -0.10 -0.01 -0.04 1.64 1.49 3cx5M1 LEU 267 HD13 -0.01 0.03 -0.16 -0.04 0.93 0.75 3cx5M1 LEU 267 HD23 0.04 0.01 -0.04 -0.04 0.89 0.86 3cx5M1 SER 268 H -0.08 0.34 -0.33 -0.55 8.46 7.85 3cx5M1 SER 268 HA -0.04 0.24 0.50 -0.75 4.49 4.45 3cx5M1 SER 268 HB2 -0.05 -0.06 -0.00 -0.04 3.95 3.79 3cx5M1 SER 268 HB3 -0.11 0.08 0.09 -0.04 3.93 3.94 3cx5M1 GLY 269 H -0.03 0.16 -0.26 -0.55 8.43 7.75 3cx5M1 GLY 269 HA2 -0.01 0.11 0.40 -0.51 4.01 4.00 3cx5M1 GLY 269 HA3 -0.01 -0.01 0.26 -0.51 4.01 3.73 3cx5M1 LEU 270 H -0.01 0.35 -0.81 -0.55 8.37 7.36 3cx5M1 LEU 270 HA 0.01 0.10 0.79 -0.75 4.35 4.49 3cx5M1 LEU 270 HB2 0.00 0.17 0.10 -0.04 1.64 1.87 3cx5M1 LEU 270 HB3 0.01 -0.05 -0.01 -0.04 1.64 1.55 3cx5M1 LEU 270 HG 0.01 -0.07 0.05 -0.04 1.64 1.59 3cx5M1 LEU 270 HD13 0.00 0.02 -0.16 -0.04 0.93 0.75 3cx5M1 LEU 270 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.84 3cx5M1 ILE 271 H 0.01 0.37 -0.03 -0.55 8.25 8.04 3cx5M1 ILE 271 HA 0.03 0.09 1.11 -0.75 4.18 4.66 3cx5M1 ILE 271 HB 0.03 -0.01 0.02 -0.04 1.89 1.89 3cx5M1 ILE 271 HG12 0.01 0.15 0.16 -0.04 1.49 1.76 3cx5M1 ILE 271 HG13 0.02 -0.04 -0.33 -0.04 1.21 0.82 3cx5M1 ILE 271 HG23 0.02 0.04 -0.13 -0.04 0.93 0.82 3cx5M1 ILE 271 HD13 0.02 -0.02 -0.26 -0.04 0.88 0.57 3cx5M1 SER 272 H 0.06 0.38 0.47 -0.55 8.46 8.82 3cx5M1 SER 272 HA 0.02 0.12 0.57 -0.75 4.49 4.44 3cx5M1 SER 272 HB2 0.06 -0.01 0.01 -0.04 3.95 3.97 3cx5M1 SER 272 HB3 0.01 -0.03 0.06 -0.04 3.93 3.93 3cx5M1 SER 273 H 0.11 0.37 0.21 -0.55 8.46 8.61 3cx5M1 SER 273 HA 0.05 0.18 0.61 -0.75 4.49 4.58 3cx5M1 SER 273 HB2 0.00 0.11 -0.29 -0.04 3.95 3.73 3cx5M1 SER 273 HB3 0.15 -0.12 -0.10 -0.04 3.93 3.82 3cx5M1 ALA 274 H 0.03 0.33 0.15 -0.55 8.40 8.37 3cx5M1 ALA 274 HA -0.16 0.33 0.91 -0.75 4.34 4.66 3cx5M1 ALA 274 HB3 -0.03 0.02 -0.02 -0.04 1.41 1.34 3cx5M1 LYS 275 H -0.35 0.62 0.39 -0.55 8.42 8.53 3cx5M1 LYS 275 HA -0.00 0.10 0.52 -0.75 4.32 4.18 3cx5M1 LYS 275 HB2 0.01 -0.02 0.05 -0.04 1.87 1.87 3cx5M1 LYS 275 HB3 0.01 0.15 -0.12 -0.04 1.79 1.78 3cx5M1 LYS 275 HG2 0.06 -0.03 -0.20 -0.04 1.46 1.25 3cx5M1 LYS 275 HG3 0.02 -0.03 -0.26 -0.04 1.46 1.15 3cx5M1 LYS 275 HD2 0.04 0.01 -0.15 -0.04 1.69 1.55 3cx5M1 LYS 275 HD3 0.03 0.03 -0.12 -0.04 1.68 1.58 3cx5M1 LYS 275 HE2 0.05 -0.00 -0.10 -0.04 2.99 2.89 3cx5M1 LYS 275 HE3 0.10 -0.01 -0.15 -0.04 2.99 2.89 3cx5M1 LEU 276 H 0.04 0.24 0.12 -0.55 8.37 8.22 3cx5M1 LEU 276 HA 0.07 0.25 1.03 -0.75 4.35 4.96 3cx5M1 LEU 276 HB2 0.26 0.04 -0.21 -0.04 1.64 1.69 3cx5M1 LEU 276 HB3 0.12 -0.02 0.05 -0.04 1.64 1.75 3cx5M1 LEU 276 HG 0.06 0.01 -0.54 -0.04 1.64 1.12 3cx5M1 LEU 276 HD13 0.12 0.02 -0.32 -0.04 0.93 0.71 3cx5M1 LEU 276 HD23 0.14 -0.05 -0.16 -0.04 0.89 0.78 3cx5M1 ASP 277 H 0.04 0.72 0.25 -0.55 8.40 8.86 3cx5M1 ASP 277 HA -0.09 0.07 0.72 -0.75 4.63 4.58 3cx5M1 ASP 277 HB2 0.17 0.03 0.22 -0.04 2.71 3.09 3cx5M1 ASP 277 HB3 -0.08 -0.01 0.01 -0.04 2.70 2.58 3cx5M1 LYS 278 H -0.22 0.19 0.17 -0.55 8.42 8.01 3cx5M1 LYS 278 HA -0.13 0.17 0.95 -0.75 4.32 4.55 3cx5M1 LYS 278 HB2 -0.08 -0.03 0.08 -0.04 1.87 1.80 3cx5M1 LYS 278 HB3 -0.03 0.08 -0.03 -0.04 1.79 1.77 3cx5M1 LYS 278 HG2 0.01 -0.03 -0.18 -0.04 1.46 1.22 3cx5M1 LYS 278 HG3 -0.03 0.10 -0.11 -0.04 1.46 1.38 3cx5M1 LYS 278 HD2 0.00 0.00 0.00 -0.04 1.69 1.66 3cx5M1 LYS 278 HD3 0.02 0.00 -0.06 -0.04 1.68 1.60 3cx5M1 LYS 278 HE2 0.06 0.01 0.00 -0.04 2.99 3.02 3cx5M1 LYS 278 HE3 0.07 -0.06 -0.02 -0.04 2.99 2.94 3cx5M1 PHE 279 H 0.07 0.83 0.43 -0.55 8.34 9.11 3cx5M1 PHE 279 HA 0.05 0.12 0.81 -0.75 4.62 4.84 3cx5M1 PHE 279 HB2 -0.01 0.08 -0.12 -0.04 3.15 3.06 3cx5M1 PHE 279 HB3 -0.01 -0.09 0.06 -0.04 3.06 2.98 3cx5M1 PHE 279 HD2 -0.01 0.02 -0.16 -0.04 7.28 7.10 3cx5M1 PHE 279 HE2 0.08 -0.09 -0.14 -0.04 7.38 7.19 3cx5M1 PHE 279 HZ 0.18 -0.03 -0.10 -0.04 7.32 7.32 3cx5M1 THR 280 H 0.20 0.14 0.14 -0.55 8.28 8.21 3cx5M1 THR 280 HA 0.09 0.09 0.45 -0.75 4.39 4.27 3cx5M1 THR 280 HB 0.07 0.04 0.07 -0.04 4.32 4.46 3cx5M1 THR 280 HG23 0.14 -0.00 0.04 -0.04 1.22 1.35 3cx5M1 ASP 281 H 0.11 -0.00 -0.23 -0.55 8.40 7.74 3cx5M1 ASP 281 HA 0.05 0.22 0.82 -0.75 4.63 4.97 3cx5M1 ASP 281 HB2 0.02 0.09 0.09 -0.04 2.71 2.87 3cx5M1 ASP 281 HB3 0.02 0.23 -0.04 -0.04 2.70 2.87 3cx5M1 GLY 282 H 0.11 0.40 -0.38 -0.55 8.43 8.02 3cx5M1 GLY 282 HA2 0.07 -0.06 0.11 -0.51 4.01 3.62 3cx5M1 GLY 282 HA3 0.08 0.24 0.93 -0.51 4.01 4.76 3cx5M1 GLY 283 H 0.11 0.49 0.30 -0.55 8.43 8.78 3cx5M1 GLY 283 HA2 0.38 0.09 0.57 -0.51 4.01 4.55 3cx5M1 GLY 283 HA3 0.10 0.03 0.39 -0.51 4.01 4.02 3cx5M1 LEU 284 H 0.14 0.53 0.28 -0.55 8.37 8.78 3cx5M1 LEU 284 HA 0.05 0.25 0.95 -0.75 4.35 4.84 3cx5M1 LEU 284 HB2 0.26 0.05 -0.14 -0.04 1.64 1.77 3cx5M1 LEU 284 HB3 0.04 -0.08 0.07 -0.04 1.64 1.63 3cx5M1 LEU 284 HG -0.11 0.04 -0.37 -0.04 1.64 1.15 3cx5M1 LEU 284 HD13 -0.16 0.03 -0.24 -0.04 0.93 0.52 3cx5M1 LEU 284 HD23 -0.69 -0.01 -0.20 -0.04 0.89 -0.06 3cx5M1 PHE 285 H 0.07 0.74 0.32 -0.55 8.34 8.91 3cx5M1 PHE 285 HA -0.01 0.20 1.00 -0.75 4.62 5.06 3cx5M1 PHE 285 HB2 -0.02 -0.05 0.04 -0.04 3.15 3.07 3cx5M1 PHE 285 HB3 -0.09 0.00 0.18 -0.04 3.06 3.11 3cx5M1 PHE 285 HD2 0.04 -0.04 -0.20 -0.04 7.28 7.04 3cx5M1 PHE 285 HE2 -0.04 -0.03 -0.21 -0.04 7.38 7.05 3cx5M1 PHE 285 HZ -0.06 0.01 -0.18 -0.04 7.32 7.04 3cx5M1 THR 286 H -0.58 0.68 0.40 -0.55 8.28 8.22 3cx5M1 THR 286 HA -0.40 0.36 1.13 -0.75 4.39 4.73 3cx5M1 THR 286 HB -0.58 -0.00 -0.07 -0.04 4.32 3.62 3cx5M1 THR 286 HG23 -0.07 -0.01 -0.26 -0.04 1.22 0.85 3cx5M1 LEU 287 H -0.59 0.55 0.33 -0.55 8.37 8.12 3cx5M1 LEU 287 HA -0.30 0.27 1.11 -0.75 4.35 4.68 3cx5M1 LEU 287 HB2 -0.19 -0.02 -0.10 -0.04 1.64 1.29 3cx5M1 LEU 287 HB3 -0.11 -0.06 0.13 -0.04 1.64 1.56 3cx5M1 LEU 287 HG -0.03 0.11 0.03 -0.04 1.64 1.71 3cx5M1 LEU 287 HD13 0.13 -0.01 -0.10 -0.04 0.93 0.92 3cx5M1 LEU 287 HD23 -0.02 -0.01 -0.29 -0.04 0.89 0.53 3cx5M1 PHE 288 H 0.08 0.90 0.41 -0.55 8.34 9.18 3cx5M1 PHE 288 HA -0.03 0.29 1.23 -0.75 4.62 5.35 3cx5M1 PHE 288 HB2 -0.04 -0.07 0.04 -0.04 3.15 3.04 3cx5M1 PHE 288 HB3 -0.04 -0.01 -0.07 -0.04 3.06 2.90 3cx5M1 PHE 288 HD2 -0.06 0.04 -0.20 -0.04 7.28 7.02 3cx5M1 PHE 288 HE2 -0.05 -0.01 -0.29 -0.04 7.38 6.99 3cx5M1 PHE 288 HZ -0.00 -0.01 -0.15 -0.04 7.32 7.12 3cx5M1 VAL 289 H 0.11 0.64 0.37 -0.55 8.24 8.81 3cx5M1 VAL 289 HA 0.06 0.06 1.05 -0.75 4.13 4.55 3cx5M1 VAL 289 HB 0.06 -0.04 0.31 -0.04 2.12 2.41 3cx5M1 VAL 289 HG13 0.04 0.04 0.03 -0.04 0.97 1.04 3cx5M1 VAL 289 HG23 0.04 0.02 -0.10 -0.04 0.95 0.88 3cx5M1 ARG 290 H 0.04 0.24 0.18 -0.55 8.46 8.37 3cx5M1 ARG 290 HA 0.03 0.38 1.14 -0.75 4.34 5.14 3cx5M1 ARG 290 HB2 0.01 -0.04 -0.12 -0.04 1.90 1.71 3cx5M1 ARG 290 HB3 0.01 -0.01 0.06 -0.04 1.80 1.82 3cx5M1 ARG 290 HG2 0.01 -0.02 -0.32 -0.04 1.67 1.29 3cx5M1 ARG 290 HG3 0.01 0.07 -0.11 -0.04 1.67 1.60 3cx5M1 ARG 290 HD2 -0.05 -0.08 -0.09 -0.04 3.22 2.95 3cx5M1 ARG 290 HD3 -0.03 0.03 -0.07 -0.04 3.22 3.12 3cx5M1 ASP 291 H 0.03 0.66 0.31 -0.55 8.40 8.85 3cx5M1 ASP 291 HA 0.02 0.10 0.53 -0.75 4.63 4.53 3cx5M1 ASP 291 HB2 0.02 0.18 -0.26 -0.04 2.71 2.61 3cx5M1 ASP 291 HB3 0.03 0.04 -0.03 -0.04 2.70 2.69 3cx5M1 GLN 292 H 0.02 0.21 0.19 -0.55 8.47 8.34 3cx5M1 GLN 292 HA 0.03 0.07 0.61 -0.75 4.36 4.32 3cx5M1 GLN 292 HB2 0.01 0.03 0.04 -0.04 2.15 2.19 3cx5M1 GLN 292 HB3 0.02 0.04 0.12 -0.04 2.02 2.15 3cx5M1 GLN 292 HG2 0.01 -0.07 0.14 -0.04 2.40 2.45 3cx5M1 GLN 292 HG3 0.01 0.06 0.06 -0.04 2.39 2.47 3cx5M1 GLN 292 HE21 0.01 0.06 0.03 -0.04 6.97 7.03 3cx5M1 GLN 292 HE22 0.01 0.02 0.04 -0.04 7.69 7.72 3cx5M1 ASP 293 H 0.02 0.07 -0.14 -0.55 8.40 7.80 3cx5M1 ASP 293 HA 0.02 0.18 0.81 -0.75 4.63 4.88 3cx5M1 ASP 293 HB2 0.01 0.09 0.08 -0.04 2.71 2.85 3cx5M1 ASP 293 HB3 0.02 -0.04 0.15 -0.04 2.70 2.79 3cx5M1 SER 294 H 0.02 0.24 0.21 -0.55 8.46 8.39 3cx5M1 SER 294 HA 0.03 0.10 0.43 -0.75 4.49 4.29 3cx5M1 SER 294 HB2 0.03 0.26 0.03 -0.04 3.95 4.22 3cx5M1 SER 294 HB3 0.03 -0.03 0.14 -0.04 3.93 4.03 3cx5M1 ALA 295 H 0.02 0.05 -0.11 -0.55 8.40 7.82 3cx5M1 ALA 295 HA 0.03 0.17 0.42 -0.75 4.34 4.20 3cx5M1 ALA 295 HB3 0.02 0.02 0.06 -0.04 1.41 1.47 3cx5M1 VAL 296 H 0.02 0.07 -0.29 -0.55 8.24 7.49 3cx5M1 VAL 296 HA 0.02 0.09 0.44 -0.75 4.13 3.92 3cx5M1 VAL 296 HB 0.02 0.06 0.09 -0.04 2.12 2.25 3cx5M1 VAL 296 HG13 0.02 0.03 -0.07 -0.04 0.97 0.90 3cx5M1 VAL 296 HG23 0.02 -0.01 0.03 -0.04 0.95 0.94 3cx5M1 VAL 297 H 0.03 0.30 -0.24 -0.55 8.24 7.79 3cx5M1 VAL 297 HA 0.04 0.07 0.37 -0.75 4.13 3.86 3cx5M1 VAL 297 HB 0.04 0.10 0.08 -0.04 2.12 2.31 3cx5M1 VAL 297 HG13 0.05 -0.01 -0.14 -0.04 0.97 0.84 3cx5M1 VAL 297 HG23 0.04 0.06 -0.08 -0.04 0.95 0.91 3cx5M1 SER 298 H 0.04 0.53 -0.12 -0.55 8.46 8.36 3cx5M1 SER 298 HA 0.06 0.00 0.39 -0.75 4.49 4.19 3cx5M1 SER 298 HB2 0.04 0.06 0.18 -0.04 3.95 4.19 3cx5M1 SER 298 HB3 0.04 -0.05 -0.01 -0.04 3.93 3.87 3cx5M1 SER 299 H 0.03 0.53 -0.09 -0.55 8.46 8.38 3cx5M1 SER 299 HA 0.03 0.03 0.45 -0.75 4.49 4.24 3cx5M1 SER 299 HB2 0.02 0.04 0.14 -0.04 3.95 4.11 3cx5M1 SER 299 HB3 0.02 -0.02 0.01 -0.04 3.93 3.90 3cx5M1 ASN 300 H 0.03 0.54 -0.14 -0.55 8.53 8.41 3cx5M1 ASN 300 HA 0.02 -0.00 0.40 -0.75 4.76 4.42 3cx5M1 ASN 300 HB2 0.03 0.05 0.24 -0.04 2.88 3.16 3cx5M1 ASN 300 HB3 0.03 0.08 0.07 -0.04 2.79 2.92 3cx5M1 ASN 300 HD21 0.02 -0.06 0.06 -0.04 7.03 7.01 3cx5M1 ASN 300 HD22 0.02 0.15 0.10 -0.04 7.74 7.97 3cx5M1 ILE 301 H 0.05 0.68 -0.03 -0.55 8.25 8.39 3cx5M1 ILE 301 HA 0.04 0.01 0.35 -0.75 4.18 3.82 3cx5M1 ILE 301 HB 0.09 0.03 0.12 -0.04 1.89 2.09 3cx5M1 ILE 301 HG12 0.26 -0.02 -0.12 -0.04 1.49 1.57 3cx5M1 ILE 301 HG13 0.06 -0.03 -0.18 -0.04 1.21 1.02 3cx5M1 ILE 301 HG23 0.09 0.04 0.02 -0.04 0.93 1.04 3cx5M1 ILE 301 HD13 0.06 -0.00 -0.07 -0.04 0.88 0.82 3cx5M1 LYS 302 H 0.03 0.53 -0.19 -0.55 8.42 8.24 3cx5M1 LYS 302 HA 0.02 -0.02 0.35 -0.75 4.32 3.92 3cx5M1 LYS 302 HB2 0.02 0.13 0.17 -0.04 1.87 2.16 3cx5M1 LYS 302 HB3 0.02 -0.05 -0.01 -0.04 1.79 1.71 3cx5M1 LYS 302 HG2 0.02 -0.03 -0.02 -0.04 1.46 1.38 3cx5M1 LYS 302 HG3 0.03 0.09 0.07 -0.04 1.46 1.61 3cx5M1 LYS 302 HD2 0.03 -0.00 -0.11 -0.04 1.69 1.57 3cx5M1 LYS 302 HD3 0.02 -0.02 -0.03 -0.04 1.68 1.61 3cx5M1 LYS 302 HE2 0.03 0.01 -0.05 -0.04 2.99 2.94 3cx5M1 LYS 302 HE3 0.04 -0.03 -0.06 -0.04 2.99 2.90 3cx5M1 LYS 303 H 0.02 0.56 -0.20 -0.55 8.42 8.24 3cx5M1 LYS 303 HA 0.02 -0.01 0.43 -0.75 4.32 4.01 3cx5M1 LYS 303 HB2 0.02 0.01 0.11 -0.04 1.87 1.96 3cx5M1 LYS 303 HB3 0.02 0.16 0.18 -0.04 1.79 2.10 3cx5M1 LYS 303 HG2 0.01 -0.01 -0.04 -0.04 1.46 1.38 3cx5M1 LYS 303 HG3 0.02 -0.03 -0.22 -0.04 1.46 1.18 3cx5M1 LYS 303 HD2 0.01 -0.03 0.05 -0.04 1.69 1.69 3cx5M1 LYS 303 HD3 0.01 -0.00 0.00 -0.04 1.68 1.65 3cx5M1 LYS 303 HE2 0.01 0.00 -0.04 -0.04 2.99 2.92 3cx5M1 LYS 303 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.90 3cx5M1 ILE 304 H 0.02 0.62 -0.06 -0.55 8.25 8.28 3cx5M1 ILE 304 HA 0.02 -0.02 0.35 -0.75 4.18 3.78 3cx5M1 ILE 304 HB 0.01 0.08 0.11 -0.04 1.89 2.05 3cx5M1 ILE 304 HG12 0.02 0.55 0.05 -0.04 1.49 2.07 3cx5M1 ILE 304 HG13 0.02 -0.05 -0.14 -0.04 1.21 1.00 3cx5M1 ILE 304 HG23 0.02 -0.03 -0.17 -0.04 0.93 0.71 3cx5M1 ILE 304 HD13 0.02 -0.04 -0.06 -0.04 0.88 0.76 3cx5M1 VAL 305 H -0.00 0.65 -0.08 -0.55 8.24 8.26 3cx5M1 VAL 305 HA -0.05 -0.00 0.38 -0.75 4.13 3.70 3cx5M1 VAL 305 HB 0.01 0.10 0.11 -0.04 2.12 2.29 3cx5M1 VAL 305 HG13 0.06 -0.02 -0.12 -0.04 0.97 0.86 3cx5M1 VAL 305 HG23 -0.11 0.03 -0.02 -0.04 0.95 0.81 3cx5M1 ALA 306 H 0.02 0.56 -0.13 -0.55 8.40 8.30 3cx5M1 ALA 306 HA 0.02 0.01 0.39 -0.75 4.34 4.01 3cx5M1 ALA 306 HB3 0.02 0.02 0.12 -0.04 1.41 1.52 3cx5M1 ASP 307 H 0.02 0.55 -0.22 -0.55 8.40 8.21 3cx5M1 ASP 307 HA 0.02 0.03 0.44 -0.75 4.63 4.37 3cx5M1 ASP 307 HB2 0.03 0.17 0.19 -0.04 2.71 3.06 3cx5M1 ASP 307 HB3 0.05 -0.07 -0.06 -0.04 2.70 2.58 3cx5M1 LEU 308 H 0.04 0.64 -0.05 -0.55 8.37 8.45 3cx5M1 LEU 308 HA 0.11 0.01 0.42 -0.75 4.35 4.14 3cx5M1 LEU 308 HB2 0.05 0.12 0.11 -0.04 1.64 1.88 3cx5M1 LEU 308 HB3 0.23 -0.12 -0.00 -0.04 1.64 1.70 3cx5M1 LEU 308 HG 0.07 0.25 0.03 -0.04 1.64 1.94 3cx5M1 LEU 308 HD13 0.07 -0.03 -0.12 -0.04 0.93 0.81 3cx5M1 LEU 308 HD23 0.15 -0.03 -0.10 -0.04 0.89 0.87 3cx5M1 LYS 309 H 0.01 0.59 -0.19 -0.55 8.42 8.28 3cx5M1 LYS 309 HA -0.04 0.05 0.52 -0.75 4.32 4.09 3cx5M1 LYS 309 HB2 0.02 0.11 0.19 -0.04 1.87 2.14 3cx5M1 LYS 309 HB3 0.00 -0.05 -0.00 -0.04 1.79 1.70 3cx5M1 LYS 309 HG2 0.04 0.08 0.08 -0.04 1.46 1.61 3cx5M1 LYS 309 HG3 0.06 -0.03 0.04 -0.04 1.46 1.48 3cx5M1 LYS 309 HD2 0.07 -0.06 -0.13 -0.04 1.69 1.52 3cx5M1 LYS 309 HD3 0.04 -0.02 -0.02 -0.04 1.68 1.63 3cx5M1 LYS 309 HE2 0.09 -0.05 -0.05 -0.04 2.99 2.94 3cx5M1 LYS 309 HE3 0.07 -0.00 -0.03 -0.04 2.99 2.99 3cx5M1 LYS 310 H 0.00 0.34 -0.28 -0.55 8.42 7.93 3cx5M1 LYS 310 HA -0.02 -0.02 0.51 -0.75 4.32 4.05 3cx5M1 LYS 310 HB2 0.00 0.04 0.18 -0.04 1.87 2.05 3cx5M1 LYS 310 HB3 0.01 0.16 0.15 -0.04 1.79 2.06 3cx5M1 LYS 310 HG2 -0.00 0.01 0.07 -0.04 1.46 1.50 3cx5M1 LYS 310 HG3 -0.01 -0.06 0.13 -0.04 1.46 1.49 3cx5M1 LYS 310 HD2 0.00 -0.01 0.03 -0.04 1.69 1.68 3cx5M1 LYS 310 HD3 0.01 -0.01 0.04 -0.04 1.68 1.67 3cx5M1 LYS 310 HE2 0.00 -0.05 0.02 -0.04 2.99 2.92 3cx5M1 LYS 310 HE3 0.00 -0.01 0.03 -0.04 2.99 2.97 3cx5M1 GLY 311 H -0.02 0.12 -0.55 -0.55 8.43 7.44 3cx5M1 GLY 311 HA2 -0.07 0.14 0.57 -0.51 4.01 4.14 3cx5M1 GLY 311 HA3 -0.07 0.01 0.58 -0.51 4.01 4.02 3cx5M1 LYS 312 H -0.01 0.48 0.38 -0.55 8.42 8.71 3cx5M1 LYS 312 HA -0.02 0.11 0.51 -0.75 4.32 4.16 3cx5M1 LYS 312 HB2 -0.04 -0.03 0.05 -0.04 1.87 1.80 3cx5M1 LYS 312 HB3 0.04 0.18 0.01 -0.04 1.79 1.98 3cx5M1 LYS 312 HG2 0.00 -0.06 -0.09 -0.04 1.46 1.28 3cx5M1 LYS 312 HG3 -0.00 -0.02 -0.17 -0.04 1.46 1.23 3cx5M1 LYS 312 HD2 0.10 -0.01 -0.31 -0.04 1.69 1.42 3cx5M1 LYS 312 HD3 0.17 -0.05 -0.17 -0.04 1.68 1.59 3cx5M1 LYS 312 HE2 0.08 0.16 -0.19 -0.04 2.99 3.00 3cx5M1 LYS 312 HE3 0.09 0.03 -0.35 -0.04 2.99 2.72 3cx5M1 ASP 313 H -0.06 0.19 0.16 -0.55 8.40 8.14 3cx5M1 ASP 313 HA -0.09 0.16 0.78 -0.75 4.63 4.73 3cx5M1 ASP 313 HB2 -0.04 0.03 0.10 -0.04 2.71 2.76 3cx5M1 ASP 313 HB3 -0.05 0.02 0.22 -0.04 2.70 2.86 3cx5M1 LEU 314 H -0.14 0.97 0.42 -0.55 8.37 9.08 3cx5M1 LEU 314 HA -0.45 0.12 0.60 -0.75 4.35 3.87 3cx5M1 LEU 314 HB2 -0.13 0.01 -0.16 -0.04 1.64 1.33 3cx5M1 LEU 314 HB3 -0.18 -0.07 -0.05 -0.04 1.64 1.29 3cx5M1 LEU 314 HG -0.17 0.10 -0.14 -0.04 1.64 1.39 3cx5M1 LEU 314 HD13 -0.20 -0.03 -0.16 -0.04 0.93 0.49 3cx5M1 LEU 314 HD23 -0.57 0.01 -0.23 -0.04 0.89 0.06 3cx5M1 SER 315 H -0.08 0.12 -0.14 -0.55 8.46 7.81 3cx5M1 SER 315 HA -0.03 0.13 0.41 -0.75 4.49 4.25 3cx5M1 SER 315 HB2 -0.03 0.02 0.07 -0.04 3.95 3.96 3cx5M1 SER 315 HB3 -0.02 -0.01 0.02 -0.04 3.93 3.88 3cx5M1 PRO 316 HA 0.00 0.06 0.46 -0.51 4.44 4.45 3cx5M1 PRO 316 HB2 0.05 0.07 -0.05 -0.04 2.28 2.31 3cx5M1 PRO 316 HB3 0.02 0.02 0.09 -0.04 2.02 2.11 3cx5M1 PRO 316 HG2 0.01 0.11 0.04 -0.04 2.03 2.15 3cx5M1 PRO 316 HG3 -0.00 0.01 0.03 -0.04 2.03 2.02 3cx5M1 PRO 316 HD2 -0.07 0.29 -0.18 -0.04 3.68 3.68 3cx5M1 PRO 316 HD3 -0.04 -0.02 -0.02 -0.04 3.65 3.52 3cx5M1 ALA 317 H 0.00 0.37 -0.58 -0.55 8.40 7.64 3cx5M1 ALA 317 HA 0.09 0.09 0.69 -0.75 4.34 4.45 3cx5M1 ALA 317 HB3 0.18 0.04 0.05 -0.04 1.41 1.63 3cx5M1 ILE 318 H -0.01 0.48 -0.31 -0.55 8.25 7.86 3cx5M1 ILE 318 HA -0.12 0.07 0.44 -0.75 4.18 3.82 3cx5M1 ILE 318 HB -0.02 0.11 0.15 -0.04 1.89 2.08 3cx5M1 ILE 318 HG12 0.02 0.03 -0.08 -0.04 1.49 1.42 3cx5M1 ILE 318 HG13 -0.03 -0.06 -0.30 -0.04 1.21 0.79 3cx5M1 ILE 318 HG23 -0.00 0.06 0.10 -0.04 0.93 1.04 3cx5M1 ILE 318 HD13 -0.05 -0.03 -0.02 -0.04 0.88 0.75 3cx5M1 ASN 319 H 0.00 0.23 -0.03 -0.55 8.53 8.19 3cx5M1 ASN 319 HA -0.02 0.08 0.42 -0.75 4.76 4.49 3cx5M1 ASN 319 HB2 0.03 0.04 0.07 -0.04 2.88 2.98 3cx5M1 ASN 319 HB3 0.02 0.03 0.02 -0.04 2.79 2.82 3cx5M1 ASN 319 HD21 0.01 0.02 0.01 -0.04 7.03 7.03 3cx5M1 ASN 319 HD22 0.01 0.02 0.02 -0.04 7.74 7.76 3cx5M1 TYR 320 H 0.12 0.13 -0.41 -0.55 8.29 7.58 3cx5M1 TYR 320 HA -0.04 0.07 0.41 -0.75 4.56 4.25 3cx5M1 TYR 320 HB2 -0.02 0.01 0.06 -0.04 3.06 3.07 3cx5M1 TYR 320 HB3 -0.03 0.10 0.05 -0.04 2.98 3.06 3cx5M1 TYR 320 HD2 -0.01 0.01 -0.08 -0.04 7.15 7.03 3cx5M1 TYR 320 HE2 -0.02 0.11 -0.04 -0.04 6.85 6.86 3cx5M1 THR 321 H -0.04 0.54 -0.10 -0.55 8.28 8.13 3cx5M1 THR 321 HA -0.25 0.02 0.40 -0.75 4.39 3.81 3cx5M1 THR 321 HB -0.12 0.03 0.12 -0.04 4.32 4.31 3cx5M1 THR 321 HG23 -0.47 0.04 0.15 -0.04 1.22 0.89 3cx5M1 LYS 322 H -0.23 0.42 -0.34 -0.55 8.42 7.72 3cx5M1 LYS 322 HA -0.12 0.01 0.34 -0.75 4.32 3.79 3cx5M1 LYS 322 HB2 -0.06 0.18 0.14 -0.04 1.87 2.09 3cx5M1 LYS 322 HB3 0.01 -0.03 -0.02 -0.04 1.79 1.71 3cx5M1 LYS 322 HG2 0.09 -0.06 0.02 -0.04 1.46 1.47 3cx5M1 LYS 322 HG3 -0.18 0.23 0.03 -0.04 1.46 1.50 3cx5M1 LYS 322 HD2 0.01 -0.03 -0.04 -0.04 1.69 1.58 3cx5M1 LYS 322 HD3 0.05 -0.00 -0.02 -0.04 1.68 1.67 3cx5M1 LYS 322 HE2 0.17 -0.04 -0.05 -0.04 2.99 3.03 3cx5M1 LYS 322 HE3 0.06 -0.01 -0.14 -0.04 2.99 2.86 3cx5M1 LEU 323 H -0.11 0.37 -0.27 -0.55 8.37 7.82 3cx5M1 LEU 323 HA -0.04 0.03 0.46 -0.75 4.35 4.05 3cx5M1 LEU 323 HB2 -0.04 0.02 0.13 -0.04 1.64 1.71 3cx5M1 LEU 323 HB3 -0.14 0.17 0.20 -0.04 1.64 1.82 3cx5M1 LEU 323 HG -0.01 -0.03 0.01 -0.04 1.64 1.56 3cx5M1 LEU 323 HD13 -0.10 -0.00 -0.21 -0.04 0.93 0.57 3cx5M1 LEU 323 HD23 -0.02 -0.02 0.03 -0.04 0.89 0.84 3cx5M1 LYS 324 H -0.26 0.51 -0.03 -0.55 8.42 8.09 3cx5M1 LYS 324 HA -0.14 0.02 0.45 -0.75 4.32 3.90 3cx5M1 LYS 324 HB2 -0.36 0.07 0.15 -0.04 1.87 1.69 3cx5M1 LYS 324 HB3 -0.15 0.01 -0.05 -0.04 1.79 1.55 3cx5M1 LYS 324 HG2 -0.27 0.02 0.00 -0.04 1.46 1.17 3cx5M1 LYS 324 HG3 -0.16 -0.02 0.05 -0.04 1.46 1.29 3cx5M1 LYS 324 HD2 -0.32 -0.06 -0.05 -0.04 1.69 1.23 3cx5M1 LYS 324 HD3 -1.08 0.04 -0.01 -0.04 1.68 0.59 3cx5M1 LYS 324 HE2 -0.12 -0.03 -0.00 -0.04 2.99 2.79 3cx5M1 LYS 324 HE3 -0.13 0.05 0.00 -0.04 2.99 2.87 3cx5M1 ASN 325 H -0.07 0.74 -0.12 -0.55 8.53 8.53 3cx5M1 ASN 325 HA 0.04 0.02 0.42 -0.75 4.76 4.49 3cx5M1 ASN 325 HB2 0.16 0.00 0.08 -0.04 2.88 3.08 3cx5M1 ASN 325 HB3 0.19 0.07 0.06 -0.04 2.79 3.07 3cx5M1 ASN 325 HD21 0.11 0.02 0.01 -0.04 7.03 7.13 3cx5M1 ASN 325 HD22 0.15 -0.02 0.03 -0.04 7.74 7.86 3cx5M1 ALA 326 H -0.00 0.30 -0.50 -0.55 8.40 7.65 3cx5M1 ALA 326 HA 0.03 0.08 0.49 -0.75 4.34 4.18 3cx5M1 ALA 326 HB3 0.01 0.03 0.10 -0.04 1.41 1.51 3cx5M1 VAL 327 H -0.02 0.36 -0.25 -0.55 8.24 7.77 3cx5M1 VAL 327 HA -0.01 0.02 0.39 -0.75 4.13 3.77 3cx5M1 VAL 327 HB -0.02 -0.09 0.19 -0.04 2.12 2.16 3cx5M1 VAL 327 HG13 -0.04 0.07 0.06 -0.04 0.97 1.02 3cx5M1 VAL 327 HG23 -0.03 0.14 0.01 -0.04 0.95 1.02 3cx5M1 GLN 328 H 0.00 0.26 -1.16 -0.55 8.47 7.02 3cx5M1 GLN 328 HA -0.00 0.05 0.74 -0.75 4.36 4.39 3cx5M1 GLN 328 HB2 0.01 0.20 0.13 -0.04 2.15 2.46 3cx5M1 GLN 328 HB3 0.01 -0.12 0.12 -0.04 2.02 1.99 3cx5M1 GLN 328 HG2 -0.00 -0.04 -0.09 -0.04 2.40 2.23 3cx5M1 GLN 328 HG3 0.00 0.09 -0.16 -0.04 2.39 2.28 3cx5M1 GLN 328 HE21 0.01 -0.04 0.00 -0.04 6.97 6.91 3cx5M1 GLN 328 HE22 0.00 0.01 -0.03 -0.04 7.69 7.63 3cx5M1 ASN 329 H -0.01 0.24 -0.38 -0.55 8.53 7.84 3cx5M1 ASN 329 HA -0.00 0.17 0.49 -0.75 4.76 4.67 3cx5M1 ASN 329 HB2 -0.01 -0.05 0.02 -0.04 2.88 2.80 3cx5M1 ASN 329 HB3 -0.01 -0.03 -0.02 -0.04 2.79 2.69 3cx5M1 ASN 329 HD21 -0.01 -0.01 -0.02 -0.04 7.03 6.96 3cx5M1 ASN 329 HD22 -0.01 -0.05 -0.01 -0.04 7.74 7.63 3cx5M1 GLU 330 H -0.01 0.07 -0.14 -0.55 8.60 7.98 3cx5M1 GLU 330 HA -0.02 0.06 0.37 -0.75 4.29 3.95 3cx5M1 GLU 330 HB2 -0.02 -0.01 -0.09 -0.04 2.09 1.93 3cx5M1 GLU 330 HB3 -0.02 -0.00 0.03 -0.04 1.99 1.96 3cx5M1 GLU 330 HG2 -0.01 0.02 -0.02 -0.04 2.34 2.29 3cx5M1 GLU 330 HG3 -0.01 -0.02 0.05 -0.04 2.34 2.32 3cx5M1 SER 331 H -0.00 0.14 -0.47 -0.55 8.46 7.57 3cx5M1 SER 331 HA -0.02 -0.04 0.37 -0.75 4.49 4.05 3cx5M1 SER 331 HB2 -0.00 -0.05 -0.03 -0.04 3.95 3.83 3cx5M1 SER 331 HB3 0.00 0.22 0.00 -0.04 3.93 4.11 3cx5M1 VAL 332 H -0.02 0.02 0.10 -0.55 8.24 7.80 3cx5M1 VAL 332 HA 0.00 0.26 0.79 -0.75 4.13 4.42 3cx5M1 VAL 332 HB -0.01 -0.07 0.09 -0.04 2.12 2.09 3cx5M1 VAL 332 HG13 0.01 -0.00 -0.13 -0.04 0.97 0.81 3cx5M1 VAL 332 HG23 -0.01 0.03 -0.06 -0.04 0.95 0.88 3cx5M1 SER 333 H -0.00 0.04 -0.00 -0.55 8.46 7.94 3cx5M1 SER 333 HA 0.03 0.21 0.60 -0.75 4.49 4.57 3cx5M1 SER 333 HB2 0.07 0.04 0.10 -0.04 3.95 4.13 3cx5M1 SER 333 HB3 0.04 0.00 0.01 -0.04 3.93 3.94 3cx5M1 SER 334 H 0.02 0.34 -0.75 -0.55 8.46 7.53 3cx5M1 SER 334 HA 0.03 0.08 0.39 -0.75 4.49 4.25 3cx5M1 SER 334 HB2 0.02 0.06 -0.11 -0.04 3.95 3.88 3cx5M1 SER 334 HB3 0.02 -0.04 -0.14 -0.04 3.93 3.72 3cx5M1 PRO 335 HA 0.02 0.02 0.45 -0.51 4.44 4.42 3cx5M1 PRO 335 HB2 0.01 -0.03 0.05 -0.04 2.28 2.27 3cx5M1 PRO 335 HB3 0.02 0.06 -0.01 -0.04 2.02 2.05 3cx5M1 PRO 335 HG2 0.03 0.02 -0.07 -0.04 2.03 1.97 3cx5M1 PRO 335 HG3 0.06 0.06 -0.03 -0.04 2.03 2.08 3cx5M1 PRO 335 HD2 0.02 0.07 0.13 -0.04 3.68 3.86 3cx5M1 PRO 335 HD3 0.05 0.15 0.20 -0.04 3.65 4.01 3cx5M1 ILE 336 H -0.00 0.14 0.19 -0.55 8.25 8.02 3cx5M1 ILE 336 HA -0.04 0.08 0.42 -0.75 4.18 3.89 3cx5M1 ILE 336 HB -0.03 -0.09 0.01 -0.04 1.89 1.73 3cx5M1 ILE 336 HG12 -0.00 0.04 0.06 -0.04 1.49 1.55 3cx5M1 ILE 336 HG13 -0.01 -0.02 0.18 -0.04 1.21 1.32 3cx5M1 ILE 336 HG23 -0.00 0.05 0.03 -0.04 0.93 0.96 3cx5M1 ILE 336 HD13 -0.02 -0.02 -0.05 -0.04 0.88 0.75 3cx5M1 GLU 337 H -0.15 0.20 0.05 -0.55 8.60 8.15 3cx5M1 GLU 337 HA -0.19 0.21 0.90 -0.75 4.29 4.45 3cx5M1 GLU 337 HB2 -0.59 0.07 0.14 -0.04 2.09 1.66 3cx5M1 GLU 337 HB3 -0.72 -0.15 0.11 -0.04 1.99 1.20 3cx5M1 GLU 337 HG2 -0.14 0.02 -0.13 -0.04 2.34 2.05 3cx5M1 GLU 337 HG3 -0.12 0.23 -0.46 -0.04 2.34 1.95 3cx5M1 LEU 338 H -0.12 0.28 -0.08 -0.55 8.37 7.90 3cx5M1 LEU 338 HA -0.08 0.12 0.50 -0.75 4.35 4.14 3cx5M1 LEU 338 HB2 -0.04 0.04 0.03 -0.04 1.64 1.63 3cx5M1 LEU 338 HB3 -0.02 0.04 0.14 -0.04 1.64 1.76 3cx5M1 LEU 338 HG -0.01 0.04 0.01 -0.04 1.64 1.64 3cx5M1 LEU 338 HD13 0.00 0.01 0.00 -0.04 0.93 0.91 3cx5M1 LEU 338 HD23 -0.04 -0.01 -0.07 -0.04 0.89 0.73 3cx5M1 ASN 339 H -0.22 0.01 -0.83 -0.55 8.53 6.95 3cx5M1 ASN 339 HA -0.02 0.17 0.34 -0.75 4.76 4.49 3cx5M1 ASN 339 HB2 -0.11 -0.03 -0.09 -0.04 2.88 2.61 3cx5M1 ASN 339 HB3 -0.01 0.04 0.02 -0.04 2.79 2.79 3cx5M1 ASN 339 HD21 -0.02 0.03 -0.04 -0.04 7.03 6.96 3cx5M1 ASN 339 HD22 -0.01 0.03 -0.03 -0.04 7.74 7.69 3cx5M1 PHE 340 H -0.18 0.29 -0.38 -0.55 8.34 7.51 3cx5M1 PHE 340 HA 0.01 0.00 0.30 -0.75 4.62 4.18 3cx5M1 PHE 340 HB2 0.01 0.02 0.05 -0.04 3.15 3.18 3cx5M1 PHE 340 HB3 0.01 0.00 -0.04 -0.04 3.06 2.99 3cx5M1 PHE 340 HD2 0.01 -0.03 0.00 -0.04 7.28 7.22 3cx5M1 PHE 340 HE2 0.01 0.01 0.00 -0.04 7.38 7.37 3cx5M1 PHE 340 HZ 0.01 0.02 -0.04 -0.04 7.32 7.27 3cx5M1 ASP 341 H 0.12 0.21 -0.34 -0.55 8.40 7.85 3cx5M1 ASP 341 HA 0.07 0.09 0.50 -0.75 4.63 4.53 3cx5M1 ASP 341 HB2 0.05 0.07 0.15 -0.04 2.71 2.93 3cx5M1 ASP 341 HB3 0.04 0.01 0.14 -0.04 2.70 2.85 3cx5M1 ALA 342 H 0.07 0.18 0.03 -0.55 8.40 8.14 3cx5M1 ALA 342 HA 0.03 0.04 0.41 -0.75 4.34 4.06 3cx5M1 ALA 342 HB3 0.03 0.06 -0.07 -0.04 1.41 1.38 3cx5M1 VAL 343 H 0.06 0.18 0.19 -0.55 8.24 8.13 3cx5M1 VAL 343 HA 0.02 0.06 0.57 -0.75 4.13 4.03 3cx5M1 VAL 343 HB 0.00 -0.02 -0.01 -0.04 2.12 2.06 3cx5M1 VAL 343 HG13 0.10 0.04 -0.18 -0.04 0.97 0.88 3cx5M1 VAL 343 HG23 0.04 0.09 0.01 -0.04 0.95 1.04 3cx5M1 LYS 344 H -0.01 0.14 0.14 -0.55 8.42 8.13 3cx5M1 LYS 344 HA -0.03 0.07 0.65 -0.75 4.32 4.26 3cx5M1 LYS 344 HB2 -0.01 0.14 -0.18 -0.04 1.87 1.77 3cx5M1 LYS 344 HB3 -0.02 -0.04 0.12 -0.04 1.79 1.82 3cx5M1 LYS 344 HG2 -0.03 -0.02 -0.18 -0.04 1.46 1.20 3cx5M1 LYS 344 HG3 -0.02 -0.07 0.06 -0.04 1.46 1.39 3cx5M1 LYS 344 HD2 -0.01 0.04 -0.03 -0.04 1.69 1.65 3cx5M1 LYS 344 HD3 -0.01 0.02 -0.02 -0.04 1.68 1.62 3cx5M1 LYS 344 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.89 3cx5M1 LYS 344 HE3 -0.02 -0.03 -0.01 -0.04 2.99 2.90 3cx5M1 ASP 345 H -0.02 0.16 0.22 -0.55 8.40 8.22 3cx5M1 ASP 345 HA -0.04 0.29 1.17 -0.75 4.63 5.29 3cx5M1 ASP 345 HB2 -0.04 -0.01 0.06 -0.04 2.71 2.69 3cx5M1 ASP 345 HB3 -0.05 0.09 0.03 -0.04 2.70 2.73 3cx5M1 PHE 346 H -0.00 0.52 0.35 -0.55 8.34 8.65 3cx5M1 PHE 346 HA -0.14 0.12 0.75 -0.75 4.62 4.58 3cx5M1 PHE 346 HB2 -0.25 0.01 -0.09 -0.04 3.15 2.78 3cx5M1 PHE 346 HB3 -0.20 0.01 0.04 -0.04 3.06 2.87 3cx5M1 PHE 346 HD2 -0.29 -0.02 -0.12 -0.04 7.28 6.82 3cx5M1 PHE 346 HE2 -0.20 -0.01 -0.12 -0.04 7.38 7.00 3cx5M1 PHE 346 HZ -0.13 -0.01 -0.14 -0.04 7.32 7.00 3cx5M1 LYS 347 H -0.92 0.27 0.11 -0.55 8.42 7.32 3cx5M1 LYS 347 HA -0.41 0.27 0.83 -0.75 4.32 4.26 3cx5M1 LYS 347 HB2 -0.21 -0.07 -0.16 -0.04 1.87 1.39 3cx5M1 LYS 347 HB3 -0.27 -0.07 0.03 -0.04 1.79 1.44 3cx5M1 LYS 347 HG2 -0.16 0.09 -0.11 -0.04 1.46 1.23 3cx5M1 LYS 347 HG3 -0.14 0.18 -0.05 -0.04 1.46 1.41 3cx5M1 LYS 347 HD2 -0.09 -0.06 -0.06 -0.04 1.69 1.44 3cx5M1 LYS 347 HD3 -0.10 -0.10 -0.06 -0.04 1.68 1.38 3cx5M1 LYS 347 HE2 -0.06 0.03 -0.01 -0.04 2.99 2.91 3cx5M1 LYS 347 HE3 -0.06 0.14 0.00 -0.04 2.99 3.03 3cx5M1 LEU 348 H -0.33 0.55 0.03 -0.55 8.37 8.07 3cx5M1 LEU 348 HA -0.26 -0.04 0.53 -0.75 4.35 3.83 3cx5M1 LEU 348 HB2 0.11 -0.07 -0.09 -0.04 1.64 1.55 3cx5M1 LEU 348 HB3 -0.02 0.01 -0.18 -0.04 1.64 1.41 3cx5M1 LEU 348 HG 0.15 0.24 -0.27 -0.04 1.64 1.71 3cx5M1 LEU 348 HD13 0.11 -0.04 -0.13 -0.04 0.93 0.83 3cx5M1 LEU 348 HD23 -0.20 -0.01 -0.06 -0.04 0.89 0.58 3cx5M1 GLY 349 H 0.01 0.08 0.12 -0.55 8.43 8.09 3cx5M1 GLY 349 HA2 0.02 0.17 0.69 -0.51 4.01 4.38 3cx5M1 GLY 349 HA3 0.03 -0.06 0.41 -0.51 4.01 3.87 3cx5M1 LYS 350 H 0.07 0.06 0.16 -0.55 8.42 8.15 3cx5M1 LYS 350 HA 0.01 0.13 0.58 -0.75 4.32 4.29 3cx5M1 LYS 350 HB2 0.05 -0.02 0.14 -0.04 1.87 2.00 3cx5M1 LYS 350 HB3 0.00 -0.03 0.06 -0.04 1.79 1.78 3cx5M1 LYS 350 HG2 -0.04 0.05 0.04 -0.04 1.46 1.47 3cx5M1 LYS 350 HG3 0.01 -0.02 0.03 -0.04 1.46 1.44 3cx5M1 LYS 350 HD2 0.03 -0.01 0.01 -0.04 1.69 1.67 3cx5M1 LYS 350 HD3 0.00 -0.00 -0.06 -0.04 1.68 1.58 3cx5M1 LYS 350 HE2 -0.02 0.03 -0.01 -0.04 2.99 2.95 3cx5M1 LYS 350 HE3 -0.00 -0.01 -0.00 -0.04 2.99 2.94 3cx5M1 PHE 351 H -0.32 0.24 0.30 -0.55 8.34 8.00 3cx5M1 PHE 351 HA 0.03 0.17 0.72 -0.75 4.62 4.78 3cx5M1 PHE 351 HB2 0.07 0.05 0.13 -0.04 3.15 3.36 3cx5M1 PHE 351 HB3 0.08 0.07 -0.21 -0.04 3.06 2.96 3cx5M1 PHE 351 HD2 0.08 0.24 -0.24 -0.04 7.28 7.31 3cx5M1 PHE 351 HE2 0.02 0.01 -0.12 -0.04 7.38 7.25 3cx5M1 PHE 351 HZ -0.04 -0.04 -0.07 -0.04 7.32 7.12 3cx5M1 ASN 352 H 0.26 0.74 0.48 -0.55 8.53 9.46 3cx5M1 ASN 352 HA 0.04 0.19 1.08 -0.75 4.76 5.32 3cx5M1 ASN 352 HB2 0.05 0.00 0.15 -0.04 2.88 3.04 3cx5M1 ASN 352 HB3 0.05 0.05 0.04 -0.04 2.79 2.89 3cx5M1 ASN 352 HD21 0.03 0.67 0.18 -0.04 7.03 7.86 3cx5M1 ASN 352 HD22 -0.05 -0.05 0.01 -0.04 7.74 7.62 3cx5M1 TYR 353 H 0.17 0.70 0.42 -0.55 8.29 9.03 3cx5M1 TYR 353 HA 0.12 0.37 1.18 -0.75 4.56 5.47 3cx5M1 TYR 353 HB2 0.32 0.02 -0.19 -0.04 3.06 3.17 3cx5M1 TYR 353 HB3 0.07 -0.07 0.06 -0.04 2.98 3.00 3cx5M1 TYR 353 HD2 0.09 -0.04 -0.15 -0.04 7.15 7.01 3cx5M1 TYR 353 HE2 0.00 0.04 -0.10 -0.04 6.85 6.74 3cx5M1 VAL 354 H -0.43 0.60 0.37 -0.55 8.24 8.23 3cx5M1 VAL 354 HA -0.23 0.23 1.08 -0.75 4.13 4.45 3cx5M1 VAL 354 HB -0.10 0.05 0.01 -0.04 2.12 2.03 3cx5M1 VAL 354 HG13 -0.03 -0.04 -0.30 -0.04 0.97 0.55 3cx5M1 VAL 354 HG23 -0.08 0.02 -0.03 -0.04 0.95 0.82 3cx5M1 ALA 355 H -0.22 0.41 0.37 -0.55 8.40 8.41 3cx5M1 ALA 355 HA -0.23 0.28 1.10 -0.75 4.34 4.73 3cx5M1 ALA 355 HB3 -0.13 -0.01 0.06 -0.04 1.41 1.29 3cx5M1 VAL 356 H -0.06 0.75 0.35 -0.55 8.24 8.73 3cx5M1 VAL 356 HA -0.02 0.30 0.99 -0.75 4.13 4.65 3cx5M1 VAL 356 HB -0.08 -0.04 0.09 -0.04 2.12 2.05 3cx5M1 VAL 356 HG13 -0.18 0.01 -0.12 -0.04 0.97 0.65 3cx5M1 VAL 356 HG23 -0.08 -0.02 -0.27 -0.04 0.95 0.54 3cx5M1 GLY 357 H 0.09 0.61 0.31 -0.55 8.43 8.90 3cx5M1 GLY 357 HA2 0.25 0.22 0.39 -0.51 4.01 4.35 3cx5M1 GLY 357 HA3 0.13 0.13 0.99 -0.51 4.01 4.75 3cx5M1 ASP 358 H 0.05 0.22 0.08 -0.55 8.40 8.20 3cx5M1 ASP 358 HA 0.02 0.10 0.57 -0.75 4.63 4.57 3cx5M1 ASP 358 HB2 0.03 0.10 0.17 -0.04 2.71 2.97 3cx5M1 ASP 358 HB3 0.03 -0.00 0.19 -0.04 2.70 2.87 3cx5M1 VAL 359 H 0.02 0.60 -0.23 -0.55 8.24 8.08 3cx5M1 VAL 359 HA -0.04 0.07 0.14 -0.75 4.13 3.55 3cx5M1 VAL 359 HB 0.01 0.00 -0.02 -0.04 2.12 2.07 3cx5M1 VAL 359 HG13 -0.04 0.02 -0.22 -0.04 0.97 0.69 3cx5M1 VAL 359 HG23 -0.02 -0.02 -0.31 -0.04 0.95 0.56 3cx5M1 SER 360 H 0.02 0.07 -0.27 -0.55 8.46 7.73 3cx5M1 SER 360 HA 0.08 0.12 0.40 -0.75 4.49 4.34 3cx5M1 SER 360 HB2 0.04 -0.03 -0.01 -0.04 3.95 3.91 3cx5M1 SER 360 HB3 0.05 0.04 0.07 -0.04 3.93 4.05 3cx5M1 ASN 361 H 0.02 0.44 -0.46 -0.55 8.53 7.98 3cx5M1 ASN 361 HA 0.05 0.20 0.79 -0.75 4.76 5.05 3cx5M1 ASN 361 HB2 0.03 -0.01 0.06 -0.04 2.88 2.92 3cx5M1 ASN 361 HB3 0.03 -0.07 0.14 -0.04 2.79 2.85 3cx5M1 ASN 361 HD21 0.03 0.02 -0.10 -0.04 7.03 6.93 3cx5M1 ASN 361 HD22 0.02 -0.04 -0.08 -0.04 7.74 7.61 3cx5M1 LEU 362 H -0.02 0.42 -0.21 -0.55 8.37 8.01 3cx5M1 LEU 362 HA 0.03 0.14 0.78 -0.75 4.35 4.55 3cx5M1 LEU 362 HB2 -0.04 -0.07 -0.07 -0.04 1.64 1.42 3cx5M1 LEU 362 HB3 -0.01 0.11 -0.09 -0.04 1.64 1.60 3cx5M1 LEU 362 HG 0.04 0.04 -0.09 -0.04 1.64 1.59 3cx5M1 LEU 362 HD13 0.03 0.00 -0.10 -0.04 0.93 0.83 3cx5M1 LEU 362 HD23 -0.00 -0.06 -0.40 -0.04 0.89 0.40 3cx5M1 PRO 363 HA 0.10 0.05 0.44 -0.51 4.44 4.52 3cx5M1 PRO 363 HB2 -0.01 0.02 -0.11 -0.04 2.28 2.14 3cx5M1 PRO 363 HB3 0.03 0.05 0.01 -0.04 2.02 2.07 3cx5M1 PRO 363 HG2 0.07 0.08 0.07 -0.04 2.03 2.20 3cx5M1 PRO 363 HG3 0.06 0.04 0.01 -0.04 2.03 2.10 3cx5M1 PRO 363 HD2 0.16 0.08 0.10 -0.04 3.68 3.98 3cx5M1 PRO 363 HD3 0.07 0.10 0.18 -0.04 3.65 3.96 3cx5M1 TYR 364 H 0.26 0.10 0.14 -0.55 8.29 8.24 3cx5M1 TYR 364 HA 0.15 0.20 0.72 -0.75 4.56 4.87 3cx5M1 TYR 364 HB2 0.01 -0.04 0.06 -0.04 3.06 3.05 3cx5M1 TYR 364 HB3 0.03 -0.07 0.07 -0.04 2.98 2.96 3cx5M1 TYR 364 HD2 0.05 -0.05 0.00 -0.04 7.15 7.11 3cx5M1 TYR 364 HE2 0.04 0.01 -0.03 -0.04 6.85 6.83 3cx5M1 LEU 365 H 0.15 0.18 0.07 -0.55 8.37 8.22 3cx5M1 LEU 365 HA -0.27 0.10 0.28 -0.75 4.35 3.71 3cx5M1 LEU 365 HB2 0.08 0.02 0.05 -0.04 1.64 1.75 3cx5M1 LEU 365 HB3 0.03 -0.02 0.05 -0.04 1.64 1.66 3cx5M1 LEU 365 HG -0.13 0.03 -0.17 -0.04 1.64 1.33 3cx5M1 LEU 365 HD13 -0.34 -0.01 -0.03 -0.04 0.93 0.51 3cx5M1 LEU 365 HD23 -0.07 0.02 -0.17 -0.04 0.89 0.63 3cx5M1 ASP 366 H 0.06 0.01 -0.24 -0.55 8.40 7.68 3cx5M1 ASP 366 HA -0.02 0.10 0.27 -0.75 4.63 4.23 3cx5M1 ASP 366 HB2 0.01 -0.09 -0.03 -0.04 2.71 2.56 3cx5M1 ASP 366 HB3 -0.02 0.06 -0.11 -0.04 2.70 2.59 3cx5M1 GLU 367 H 0.04 0.15 -0.41 -0.55 8.60 7.83 3cx5M1 GLU 367 HA 0.01 0.11 0.55 -0.75 4.29 4.20 3cx5M1 GLU 367 HB2 0.04 0.06 0.03 -0.04 2.09 2.18 3cx5M1 GLU 367 HB3 0.03 -0.00 0.07 -0.04 1.99 2.05 3cx5M1 GLU 367 HG2 0.03 0.04 -0.02 -0.04 2.34 2.36 3cx5M1 GLU 367 HG3 0.06 -0.11 -0.04 -0.04 2.34 2.21 3cx5M1 LEU 368 H -0.03 0.35 -0.40 -0.55 8.37 7.75 3cx5M1 LEU 368 HA 0.02 0.14 0.41 -0.75 4.35 4.16 3cx5M1 LEU 368 HB2 0.06 0.11 0.04 -0.04 1.64 1.82 3cx5M1 LEU 368 HB3 0.12 -0.02 -0.02 -0.04 1.64 1.68 3cx5M1 LEU 368 HG -0.15 0.11 -0.14 -0.04 1.64 1.42 3cx5M1 LEU 368 HD13 -0.31 -0.02 -0.17 -0.04 0.93 0.39 3cx5M1 LEU 368 HD23 -0.04 -0.00 -0.22 -0.04 0.89 0.59