============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 75 rings ring int. center anis. iso. TYR 17 0.840 46.793 33.719 1.705 -99.200 -91.000 TYR 25 0.840 53.935 36.021 11.895 -99.200 -91.000 HIS 27 0.900 63.598 35.228 6.862 -99.200 -91.000 PHE 30 1.000 64.251 43.416 -4.670 -99.200 -91.000 HIS 32 0.900 63.636 44.808 -11.182 -99.200 -91.000 TYR 38 0.840 62.203 46.045 -19.566 -99.200 -91.000 HIS 41 0.900 72.849 51.413 -18.818 -99.200 -91.000 TRP 42 1.040 70.036 43.829 -19.286 -99.200 -91.000 TRP6 42 1.020 68.492 42.087 -19.647 -99.200 -91.000 TYR 62 0.840 61.595 36.067 -11.055 -99.200 -91.000 TRP 64 1.040 56.731 38.436 -14.992 -99.200 -91.000 TRP6 64 1.020 58.379 39.075 -16.555 -99.200 -91.000 HIS 73 0.900 47.878 45.899 -28.576 -99.200 -91.000 PHE 82 1.000 51.040 40.340 -23.627 -99.200 -91.000 HIS 87 0.900 61.839 30.912 -21.570 -99.200 -91.000 TRP 88 1.040 62.205 35.898 -19.673 -99.200 -91.000 TRP6 88 1.020 61.731 37.673 -21.156 -99.200 -91.000 TYR 93 0.840 55.624 27.335 -10.120 -99.200 -91.000 TRP 103 1.040 45.264 43.457 -17.930 -99.200 -91.000 TRP6 103 1.020 43.817 41.600 -17.940 -99.200 -91.000 HIS 104 0.900 49.768 49.736 -15.258 -99.200 -91.000 PHE 106 1.000 46.616 49.787 -24.144 -99.200 -91.000 TRP 115 1.040 48.784 56.507 -16.704 -99.200 -91.000 TRP6 115 1.020 49.722 54.559 -17.650 -99.200 -91.000 HIS 122 0.900 26.785 53.130 -14.737 -99.200 -91.000 HIS 131 0.900 29.317 42.091 -17.551 -99.200 -91.000 TYR 137 0.840 39.113 44.899 -22.742 -99.200 -91.000 PHE 141 1.000 45.188 36.130 -15.733 -99.200 -91.000 PHE 144 1.000 50.251 35.657 -19.812 -99.200 -91.000 HIS 158 0.900 50.904 19.578 -11.332 -99.200 -91.000 TYR 159 0.840 46.756 26.064 -14.853 -99.200 -91.000 PHE 164 1.000 44.239 39.183 -12.114 -99.200 -91.000 TRP 167 1.040 39.874 45.577 -11.968 -99.200 -91.000 TRP6 167 1.020 39.860 46.328 -14.203 -99.200 -91.000 HIS 168 0.900 47.785 49.257 -10.861 -99.200 -91.000 HIS 170 0.900 41.023 50.996 -5.035 -99.200 -91.000 TRP 174 1.040 47.262 57.067 -10.714 -99.200 -91.000 TRP6 174 1.020 47.441 58.099 -8.609 -99.200 -91.000 PHE 175 1.000 46.540 53.530 -13.076 -99.200 -91.000 TRP 176 1.040 40.555 52.851 -18.063 -99.200 -91.000 TRP6 176 1.020 39.144 51.070 -17.435 -99.200 -91.000 TRP 177 1.040 41.759 51.146 -12.249 -99.200 -91.000 TRP6 177 1.020 42.971 50.709 -14.221 -99.200 -91.000 HIS 181 0.900 38.961 60.045 -13.723 -99.200 -91.000 TYR 187 0.840 37.972 49.568 -7.528 -99.200 -91.000 TRP 191 1.040 38.263 43.039 -6.152 -99.200 -91.000 TRP6 191 1.020 40.487 43.809 -6.322 -99.200 -91.000 PHE 193 1.000 31.867 39.784 -14.547 -99.200 -91.000 HIS 196 0.900 31.092 36.606 -7.544 -99.200 -91.000 TYR 197 0.840 34.370 35.901 -17.210 -99.200 -91.000 TYR 209 0.840 41.280 36.519 -7.307 -99.200 -91.000 TYR 211 0.840 41.683 47.211 -1.708 -99.200 -91.000 PHE 223 1.000 47.033 53.314 5.925 -99.200 -91.000 TYR 227 0.840 44.410 49.168 2.465 -99.200 -91.000 TYR 229 0.840 36.857 55.608 -2.879 -99.200 -91.000 TYR 231 0.840 38.443 45.138 1.701 -99.200 -91.000 TYR 236 0.840 33.579 39.599 -3.561 -99.200 -91.000 TYR 245 0.840 56.109 53.623 -6.887 -99.200 -91.000 TRP 246 1.040 53.565 61.229 -0.231 -99.200 -91.000 TRP6 246 1.020 53.561 62.726 -2.056 -99.200 -91.000 HIS 250 0.900 56.107 61.430 -6.271 -99.200 -91.000 PHE 297 1.000 65.010 53.537 -1.805 -99.200 -91.000 TRP 298 1.040 68.609 49.686 -2.765 -99.200 -91.000 TRP6 298 1.020 66.552 48.949 -3.641 -99.200 -91.000 TYR 317 0.840 54.262 40.445 -2.106 -99.200 -91.000 TRP 321 1.040 56.793 50.039 -12.414 -99.200 -91.000 TRP6 321 1.020 55.132 48.409 -12.027 -99.200 -91.000 PHE 334 1.000 68.166 53.846 -12.620 -99.200 -91.000 PHE 335 1.000 60.843 53.090 -10.074 -99.200 -91.000 PHE 338 1.000 72.289 51.218 -13.969 -99.200 -91.000 PHE 347 1.000 69.203 45.384 -5.146 -99.200 -91.000 PHE 350 1.000 66.308 45.389 0.193 -99.200 -91.000 TYR 351 0.840 71.972 38.392 -2.068 -99.200 -91.000 PHE 358 1.000 67.680 40.270 -3.465 -99.200 -91.000 TYR 366 0.840 55.634 28.104 -5.457 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2vx5A1 LEU 53 HA 0.06 -0.11 0.17 -0.75 4.35 3.71 2vx5A1 PRO 54 HA 0.12 0.10 0.71 -0.51 4.44 4.86 2vx5A1 PRO 54 HB2 -0.09 -0.11 -0.08 -0.04 2.28 1.96 2vx5A1 PRO 54 HB3 0.13 0.23 0.08 -0.04 2.02 2.42 2vx5A1 PRO 54 HG2 -0.13 -0.05 -0.06 -0.04 2.03 1.75 2vx5A1 PRO 54 HG3 0.01 0.03 -0.11 -0.04 2.03 1.92 2vx5A1 PRO 54 HD2 -0.02 0.11 0.14 -0.04 3.68 3.87 2vx5A1 PRO 54 HD3 0.03 0.03 0.09 -0.04 3.65 3.77 2vx5A1 ALA 55 H 0.19 0.25 0.25 -0.55 8.40 8.54 2vx5A1 ALA 55 HA 0.20 0.11 0.85 -0.75 4.34 4.74 2vx5A1 ALA 55 HB3 0.08 0.01 0.03 -0.04 1.41 1.49 2vx5A1 LEU 56 H 0.04 0.13 0.08 -0.55 8.37 8.07 2vx5A1 LEU 56 HA -0.28 0.04 0.48 -0.75 4.35 3.84 2vx5A1 LEU 56 HB2 -0.04 0.14 0.04 -0.04 1.64 1.74 2vx5A1 LEU 56 HB3 -0.09 -0.20 0.06 -0.04 1.64 1.36 2vx5A1 LEU 56 HG -0.25 0.06 0.01 -0.04 1.64 1.43 2vx5A1 LEU 56 HD13 -0.01 0.04 -0.11 -0.04 0.93 0.80 2vx5A1 LEU 56 HD23 -0.75 -0.01 0.02 -0.04 0.89 0.11 2vx5A1 ILE 57 H -0.03 0.06 0.10 -0.55 8.25 7.83 2vx5A1 ILE 57 HA -0.03 0.17 0.50 -0.75 4.18 4.07 2vx5A1 ILE 57 HB -0.11 0.13 0.01 -0.04 1.89 1.88 2vx5A1 ILE 57 HG12 0.10 -0.13 -0.06 -0.04 1.49 1.36 2vx5A1 ILE 57 HG13 -0.00 0.01 -0.26 -0.04 1.21 0.92 2vx5A1 ILE 57 HG23 -0.01 -0.04 -0.16 -0.04 0.93 0.69 2vx5A1 ILE 57 HD13 -0.21 -0.01 -0.27 -0.04 0.88 0.35 2vx5A1 ASP 58 H 0.01 0.04 -0.22 -0.55 8.40 7.69 2vx5A1 ASP 58 HA 0.00 0.17 0.83 -0.75 4.63 4.88 2vx5A1 ASP 58 HB2 0.08 0.03 0.06 -0.04 2.71 2.84 2vx5A1 ASP 58 HB3 0.03 0.00 0.17 -0.04 2.70 2.86 2vx5A1 THR 59 H -0.01 0.28 0.03 -0.55 8.28 8.04 2vx5A1 THR 59 HA 0.01 0.16 0.33 -0.75 4.39 4.13 2vx5A1 THR 59 HB 0.01 0.00 0.11 -0.04 4.32 4.40 2vx5A1 THR 59 HG23 -0.00 0.04 0.01 -0.04 1.22 1.23 2vx5A1 GLN 60 H 0.00 -0.02 -0.54 -0.55 8.47 7.36 2vx5A1 GLN 60 HA 0.01 0.23 0.82 -0.75 4.36 4.66 2vx5A1 GLN 60 HB2 -0.01 0.00 -0.02 -0.04 2.15 2.08 2vx5A1 GLN 60 HB3 -0.01 0.01 0.12 -0.04 2.02 2.10 2vx5A1 GLN 60 HG2 0.00 0.06 -0.09 -0.04 2.40 2.33 2vx5A1 GLN 60 HG3 -0.00 -0.11 -0.28 -0.04 2.39 1.96 2vx5A1 GLN 60 HE21 -0.01 -0.00 -0.01 -0.04 6.97 6.90 2vx5A1 GLN 60 HE22 -0.00 0.00 -0.02 -0.04 7.69 7.63 2vx5A1 ALA 61 H 0.01 0.34 -0.27 -0.55 8.40 7.94 2vx5A1 ALA 61 HA -0.01 0.08 0.48 -0.75 4.34 4.14 2vx5A1 ALA 61 HB3 0.02 -0.03 0.07 -0.04 1.41 1.43 2vx5A1 THR 62 H -0.00 0.48 0.31 -0.55 8.28 8.51 2vx5A1 THR 62 HA 0.02 0.16 0.42 -0.75 4.39 4.24 2vx5A1 THR 62 HB 0.06 -0.03 0.19 -0.04 4.32 4.50 2vx5A1 THR 62 HG23 -0.00 0.07 -0.02 -0.04 1.22 1.22 2vx5A1 ALA 63 H 0.07 0.17 0.21 -0.55 8.40 8.30 2vx5A1 ALA 63 HA 0.08 0.14 0.36 -0.75 4.34 4.17 2vx5A1 ALA 63 HB3 0.09 0.02 0.13 -0.04 1.41 1.61 2vx5A1 GLU 64 H 0.13 0.04 -0.15 -0.55 8.60 8.08 2vx5A1 GLU 64 HA 0.25 0.25 0.43 -0.75 4.29 4.46 2vx5A1 GLU 64 HB2 0.14 -0.02 0.09 -0.04 2.09 2.25 2vx5A1 GLU 64 HB3 0.23 0.05 0.08 -0.04 1.99 2.31 2vx5A1 GLU 64 HG2 0.19 0.06 0.06 -0.04 2.34 2.60 2vx5A1 GLU 64 HG3 0.19 0.12 0.07 -0.04 2.34 2.68 2vx5A1 THR 65 H 0.11 0.08 -0.30 -0.55 8.28 7.62 2vx5A1 THR 65 HA 0.17 0.05 0.43 -0.75 4.39 4.28 2vx5A1 THR 65 HB 0.05 0.12 0.07 -0.04 4.32 4.52 2vx5A1 THR 65 HG23 0.04 -0.01 -0.25 -0.04 1.22 0.96 2vx5A1 ARG 66 H 0.10 0.67 -0.16 -0.55 8.46 8.52 2vx5A1 ARG 66 HA 0.12 -0.01 0.40 -0.75 4.34 4.10 2vx5A1 ARG 66 HB2 0.07 0.07 -0.02 -0.04 1.90 1.99 2vx5A1 ARG 66 HB3 0.09 0.07 0.07 -0.04 1.80 1.99 2vx5A1 ARG 66 HG2 0.10 0.00 -0.18 -0.04 1.67 1.55 2vx5A1 ARG 66 HG3 0.11 -0.04 0.03 -0.04 1.67 1.72 2vx5A1 ARG 66 HD2 0.07 -0.00 -0.02 -0.04 3.22 3.22 2vx5A1 ARG 66 HD3 0.06 0.05 -0.04 -0.04 3.22 3.25 2vx5A1 ALA 67 H 0.14 0.50 -0.27 -0.55 8.40 8.23 2vx5A1 ALA 67 HA 0.09 -0.01 0.35 -0.75 4.34 4.02 2vx5A1 ALA 67 HB3 0.12 0.01 -0.05 -0.04 1.41 1.45 2vx5A1 LEU 68 H 0.18 0.41 -0.20 -0.55 8.37 8.22 2vx5A1 LEU 68 HA -0.06 0.16 0.40 -0.75 4.35 4.10 2vx5A1 LEU 68 HB2 0.21 0.06 0.08 -0.04 1.64 1.95 2vx5A1 LEU 68 HB3 0.21 0.04 0.15 -0.04 1.64 2.00 2vx5A1 LEU 68 HG 0.15 -0.05 -0.32 -0.04 1.64 1.38 2vx5A1 LEU 68 HD13 -0.07 -0.00 -0.02 -0.04 0.93 0.79 2vx5A1 LEU 68 HD23 0.23 -0.03 -0.10 -0.04 0.89 0.95 2vx5A1 TYR 69 H 0.25 0.47 -0.21 -0.55 8.29 8.24 2vx5A1 TYR 69 HA 0.09 -0.06 0.30 -0.75 4.56 4.13 2vx5A1 TYR 69 HB2 0.09 -0.01 0.07 -0.04 3.06 3.18 2vx5A1 TYR 69 HB3 0.08 0.14 0.07 -0.04 2.98 3.23 2vx5A1 TYR 69 HD2 0.10 0.03 -0.15 -0.04 7.15 7.09 2vx5A1 TYR 69 HE2 0.11 -0.02 -0.35 -0.04 6.85 6.55 2vx5A1 ARG 70 H 0.16 0.54 -0.15 -0.55 8.46 8.45 2vx5A1 ARG 70 HA 0.02 0.09 0.41 -0.75 4.34 4.10 2vx5A1 ARG 70 HB2 0.10 0.02 0.10 -0.04 1.90 2.08 2vx5A1 ARG 70 HB3 0.08 0.07 0.16 -0.04 1.80 2.07 2vx5A1 ARG 70 HG2 0.05 -0.03 -0.17 -0.04 1.67 1.47 2vx5A1 ARG 70 HG3 0.05 0.02 0.03 -0.04 1.67 1.73 2vx5A1 ARG 70 HD2 0.06 -0.05 -0.03 -0.04 3.22 3.16 2vx5A1 ARG 70 HD3 0.05 -0.05 -0.02 -0.04 3.22 3.16 2vx5A1 ASN 71 H 0.04 0.68 -0.13 -0.55 8.53 8.57 2vx5A1 ASN 71 HA 0.02 0.01 0.48 -0.75 4.76 4.51 2vx5A1 ASN 71 HB2 -0.03 0.16 0.19 -0.04 2.88 3.16 2vx5A1 ASN 71 HB3 -0.02 -0.07 0.02 -0.04 2.79 2.68 2vx5A1 ASN 71 HD21 0.02 -0.05 -0.03 -0.04 7.03 6.93 2vx5A1 ASN 71 HD22 0.02 -0.05 -0.00 -0.04 7.74 7.67 2vx5A1 LEU 72 H 0.01 0.68 -0.05 -0.55 8.37 8.46 2vx5A1 LEU 72 HA 0.02 0.02 0.51 -0.75 4.35 4.14 2vx5A1 LEU 72 HB2 -0.01 0.12 0.11 -0.04 1.64 1.82 2vx5A1 LEU 72 HB3 0.05 -0.10 -0.01 -0.04 1.64 1.53 2vx5A1 LEU 72 HG 0.05 0.23 0.03 -0.04 1.64 1.91 2vx5A1 LEU 72 HD13 0.18 -0.06 -0.14 -0.04 0.93 0.87 2vx5A1 LEU 72 HD23 0.08 -0.02 -0.06 -0.04 0.89 0.84 2vx5A1 ALA 73 H -0.09 0.48 -0.32 -0.55 8.40 7.92 2vx5A1 ALA 73 HA -0.15 -0.04 0.37 -0.75 4.34 3.77 2vx5A1 ALA 73 HB3 -0.12 0.05 0.12 -0.04 1.41 1.42 2vx5A1 LYS 74 H 0.01 0.30 -0.32 -0.55 8.42 7.86 2vx5A1 LYS 74 HA 0.18 0.06 0.58 -0.75 4.32 4.38 2vx5A1 LYS 74 HB2 0.05 0.09 0.18 -0.04 1.87 2.15 2vx5A1 LYS 74 HB3 0.08 -0.09 0.03 -0.04 1.79 1.78 2vx5A1 LYS 74 HG2 0.07 -0.06 0.02 -0.04 1.46 1.46 2vx5A1 LYS 74 HG3 0.05 0.28 0.07 -0.04 1.46 1.82 2vx5A1 LYS 74 HD2 0.04 -0.00 -0.03 -0.04 1.69 1.65 2vx5A1 LYS 74 HD3 0.05 -0.07 -0.00 -0.04 1.68 1.62 2vx5A1 LYS 74 HE2 0.04 -0.03 -0.01 -0.04 2.99 2.95 2vx5A1 LYS 74 HE3 0.04 0.06 -0.05 -0.04 2.99 3.00 2vx5A1 LEU 75 H 0.03 0.54 -0.03 -0.55 8.37 8.37 2vx5A1 LEU 75 HA 0.14 0.01 0.33 -0.75 4.35 4.07 2vx5A1 LEU 75 HB2 0.04 0.07 0.11 -0.04 1.64 1.82 2vx5A1 LEU 75 HB3 0.10 -0.05 0.00 -0.04 1.64 1.65 2vx5A1 LEU 75 HG 0.04 0.05 0.05 -0.04 1.64 1.74 2vx5A1 LEU 75 HD13 -0.01 -0.02 -0.10 -0.04 0.93 0.76 2vx5A1 LEU 75 HD23 0.03 -0.02 -0.01 -0.04 0.89 0.85 2vx5A1 ARG 76 H -0.08 0.31 -0.38 -0.55 8.46 7.75 2vx5A1 ARG 76 HA -0.02 0.20 0.23 -0.75 4.34 3.99 2vx5A1 ARG 76 HB2 -0.17 0.19 -0.16 -0.04 1.90 1.72 2vx5A1 ARG 76 HB3 -0.12 -0.02 0.09 -0.04 1.80 1.71 2vx5A1 ARG 76 HG2 -0.53 0.17 -0.02 -0.04 1.67 1.25 2vx5A1 ARG 76 HG3 -0.89 -0.08 -0.14 -0.04 1.67 0.52 2vx5A1 ARG 76 HD2 -0.29 -0.00 0.09 -0.04 3.22 2.98 2vx5A1 ARG 76 HD3 -0.20 -0.14 0.05 -0.04 3.22 2.89 2vx5A1 TYR 77 H -0.03 0.19 -0.42 -0.55 8.29 7.48 2vx5A1 TYR 77 HA -0.01 0.04 0.28 -0.75 4.56 4.12 2vx5A1 TYR 77 HB2 -0.01 0.03 0.09 -0.04 3.06 3.13 2vx5A1 TYR 77 HB3 -0.02 -0.09 0.04 -0.04 2.98 2.87 2vx5A1 TYR 77 HD2 -0.00 0.10 0.07 -0.04 7.15 7.27 2vx5A1 TYR 77 HE2 -0.00 -0.00 0.07 -0.04 6.85 6.87 2vx5A1 LYS 78 H 0.06 0.24 -0.09 -0.55 8.42 8.07 2vx5A1 LYS 78 HA -0.09 0.12 0.77 -0.75 4.32 4.37 2vx5A1 LYS 78 HB2 -0.13 0.06 0.04 -0.04 1.87 1.79 2vx5A1 LYS 78 HB3 -0.34 -0.05 0.09 -0.04 1.79 1.45 2vx5A1 HIS 79 H 0.03 0.40 -0.02 -0.55 8.41 8.28 2vx5A1 HIS 79 HA 0.01 0.19 1.02 -0.75 4.63 5.09 2vx5A1 HIS 79 HB2 0.02 0.03 -0.01 -0.04 3.26 3.26 2vx5A1 HIS 79 HB3 0.02 -0.08 0.03 -0.04 3.20 3.14 2vx5A1 HIS 79 HD2 0.02 -0.06 -0.06 -0.04 6.97 6.83 2vx5A1 HIS 79 HE1 -0.02 0.00 -0.01 -0.04 7.75 7.67 2vx5A1 LEU 80 H 0.16 0.58 0.20 -0.55 8.37 8.77 2vx5A1 LEU 80 HA 0.12 0.28 0.66 -0.75 4.35 4.65 2vx5A1 LEU 80 HB2 0.08 0.13 -0.32 -0.04 1.64 1.49 2vx5A1 LEU 80 HB3 0.07 -0.11 -0.08 -0.04 1.64 1.48 2vx5A1 LEU 80 HG 0.20 -0.05 -0.36 -0.04 1.64 1.38 2vx5A1 LEU 80 HD13 0.12 0.02 -0.38 -0.04 0.93 0.65 2vx5A1 LEU 80 HD23 0.16 -0.04 -0.19 -0.04 0.89 0.78 2vx5A1 LEU 81 H 0.17 0.66 0.31 -0.55 8.37 8.97 2vx5A1 LEU 81 HA 0.12 0.21 0.87 -0.75 4.35 4.80 2vx5A1 LEU 81 HB2 0.16 -0.02 0.13 -0.04 1.64 1.87 2vx5A1 LEU 81 HB3 0.05 -0.10 -0.09 -0.04 1.64 1.45 2vx5A1 LEU 81 HG 0.05 0.05 -0.02 -0.04 1.64 1.68 2vx5A1 LEU 81 HD13 0.08 0.03 -0.08 -0.04 0.93 0.92 2vx5A1 LEU 81 HD23 0.01 -0.02 -0.11 -0.04 0.89 0.73 2vx5A1 PHE 82 H 0.16 0.65 0.38 -0.55 8.34 8.98 2vx5A1 PHE 82 HA 0.15 0.23 0.97 -0.75 4.62 5.22 2vx5A1 PHE 82 HB2 0.12 0.06 0.00 -0.04 3.15 3.29 2vx5A1 PHE 82 HB3 -0.53 -0.00 0.15 -0.04 3.06 2.63 2vx5A1 PHE 82 HD2 -0.35 -0.02 -0.02 -0.04 7.28 6.85 2vx5A1 PHE 82 HE2 0.18 -0.09 -0.05 -0.04 7.38 7.38 2vx5A1 PHE 82 HZ 0.05 -0.10 -0.02 -0.04 7.32 7.20 2vx5A1 GLY 83 H -0.42 0.72 0.48 -0.55 8.43 8.68 2vx5A1 GLY 83 HA2 -0.49 0.28 1.08 -0.51 4.01 4.37 2vx5A1 GLY 83 HA3 -0.26 -0.04 0.25 -0.51 4.01 3.46 2vx5A1 HIS 84 H -0.34 0.61 0.37 -0.55 8.41 8.51 2vx5A1 HIS 84 HA -0.20 0.27 0.83 -0.75 4.63 4.77 2vx5A1 HIS 84 HB2 -0.19 0.05 -0.10 -0.04 3.26 2.98 2vx5A1 HIS 84 HB3 -0.24 -0.03 0.12 -0.04 3.20 3.01 2vx5A1 HIS 84 HD2 0.07 0.16 -0.03 -0.04 6.97 7.12 2vx5A1 HIS 84 HE1 -0.02 -0.03 0.10 -0.04 7.75 7.75 2vx5A1 GLU 85 H -0.35 0.49 0.15 -0.55 8.60 8.34 2vx5A1 GLU 85 HA -0.66 0.07 0.69 -0.75 4.29 3.64 2vx5A1 GLU 85 HB2 -0.66 0.09 0.02 -0.04 2.09 1.49 2vx5A1 GLU 85 HB3 -0.90 -0.12 -0.02 -0.04 1.99 0.91 2vx5A1 GLU 85 HG2 -2.40 -0.09 -0.08 -0.04 2.34 -0.27 2vx5A1 GLU 85 HG3 -0.93 0.05 -0.22 -0.04 2.34 1.20 2vx5A1 ASP 86 H -1.09 0.77 0.35 -0.55 8.40 7.89 2vx5A1 ASP 86 HA -1.39 0.07 0.44 -0.75 4.63 2.99 2vx5A1 ASP 86 HB2 -0.68 0.04 -0.24 -0.04 2.71 1.79 2vx5A1 ASP 86 HB3 -0.95 -0.00 0.23 -0.04 2.70 1.94 2vx5A1 SER 87 H -0.83 0.23 -0.09 -0.55 8.46 7.22 2vx5A1 SER 87 HA -0.35 0.07 0.10 -0.75 4.49 3.56 2vx5A1 SER 87 HB2 -0.26 0.12 -0.01 -0.04 3.95 3.76 2vx5A1 SER 87 HB3 0.02 0.07 0.06 -0.04 3.93 4.04 2vx5A1 LEU 88 H -0.33 0.00 -0.17 -0.55 8.37 7.33 2vx5A1 LEU 88 HA -0.04 0.46 0.85 -0.75 4.35 4.88 2vx5A1 LEU 88 HB2 -0.29 -0.06 -0.00 -0.04 1.64 1.25 2vx5A1 LEU 88 HB3 -0.75 0.07 0.07 -0.04 1.64 0.99 2vx5A1 LEU 88 HG 0.24 -0.14 -0.09 -0.04 1.64 1.60 2vx5A1 LEU 88 HD13 0.09 0.02 -0.02 -0.04 0.93 0.98 2vx5A1 LEU 88 HD23 0.16 0.03 -0.16 -0.04 0.89 0.88 2vx5A1 ALA 89 H -0.61 0.26 -0.24 -0.55 8.40 7.27 2vx5A1 ALA 89 HA -1.43 0.13 0.37 -0.75 4.34 2.65 2vx5A1 ALA 89 HB3 -0.19 -0.01 0.08 -0.04 1.41 1.24 2vx5A1 TYR 90 H -0.87 0.40 0.07 -0.55 8.29 7.35 2vx5A1 TYR 90 HA -1.72 0.01 0.47 -0.75 4.56 2.56 2vx5A1 TYR 90 HB2 -0.60 0.15 0.28 -0.04 3.06 2.85 2vx5A1 TYR 90 HB3 -0.38 0.08 0.11 -0.04 2.98 2.74 2vx5A1 TYR 90 HD2 -0.24 0.18 -0.34 -0.04 7.15 6.70 2vx5A1 TYR 90 HE2 -0.12 -0.09 -0.34 -0.04 6.85 6.25 2vx5A1 GLY 91 H -1.60 0.63 0.30 -0.55 8.43 7.21 2vx5A1 GLY 91 HA2 -0.19 0.20 0.72 -0.51 4.01 4.24 2vx5A1 GLY 91 HA3 -0.40 -0.11 0.42 -0.51 4.01 3.41 2vx5A1 VAL 92 H -0.20 0.10 0.16 -0.55 8.24 7.75 2vx5A1 VAL 92 HA -0.30 0.42 0.30 -0.75 4.13 3.79 2vx5A1 VAL 92 HB -1.20 -0.04 0.12 -0.04 2.12 0.96 2vx5A1 VAL 92 HG13 -0.82 0.02 -0.00 -0.04 0.97 0.13 2vx5A1 VAL 92 HG23 -0.29 0.03 0.02 -0.04 0.95 0.67 2vx5A1 HIS 93 H -0.17 0.01 -0.18 -0.55 8.41 7.51 2vx5A1 HIS 93 HA -0.11 0.18 0.81 -0.75 4.63 4.76 2vx5A1 HIS 93 HB2 -0.03 -0.00 0.03 -0.04 3.26 3.22 2vx5A1 HIS 93 HB3 -0.04 0.06 0.15 -0.04 3.20 3.33 2vx5A1 HIS 93 HD2 -0.83 -0.00 -0.02 -0.04 6.97 6.07 2vx5A1 HIS 93 HE1 -0.19 0.02 -0.06 -0.04 7.75 7.49 2vx5A1 TRP 94 H -0.27 0.24 -0.18 -0.55 7.97 7.22 2vx5A1 TRP 94 HA 0.03 0.19 0.58 -0.75 4.62 4.67 2vx5A1 TRP 94 HB2 0.04 0.02 0.04 -0.04 3.23 3.29 2vx5A1 TRP 94 HB3 0.03 0.11 -0.20 -0.04 3.23 3.14 2vx5A1 TRP 94 HD1 0.02 -0.05 -0.15 -0.04 7.22 7.01 2vx5A1 TRP 94 HE1 0.03 -0.07 -0.12 -0.04 10.20 9.99 2vx5A1 TRP 94 HE3 0.07 -0.08 -0.30 -0.04 7.59 7.24 2vx5A1 TRP 94 HZ2 -0.04 0.00 -0.44 -0.04 7.44 6.92 2vx5A1 TRP 94 HZ3 0.07 0.21 -0.15 -0.04 7.13 7.22 2vx5A1 TRP 94 HH2 -0.12 0.39 -0.38 -0.04 7.19 7.04 2vx5A1 GLU 95 H 0.30 0.33 0.15 -0.55 8.60 8.84 2vx5A1 GLU 95 HA -0.03 0.08 0.41 -0.75 4.29 4.00 2vx5A1 GLU 95 HB2 -0.14 0.07 0.14 -0.04 2.09 2.13 2vx5A1 GLU 95 HB3 0.02 -0.02 0.05 -0.04 1.99 2.00 2vx5A1 GLU 95 HG2 0.11 0.01 -0.11 -0.04 2.34 2.31 2vx5A1 GLU 95 HG3 0.08 0.19 0.23 -0.04 2.34 2.80 2vx5A1 GLY 96 H 0.42 0.34 0.09 -0.55 8.43 8.74 2vx5A1 GLY 96 HA2 0.23 0.04 0.34 -0.51 4.01 4.12 2vx5A1 GLY 96 HA3 0.21 0.17 0.83 -0.51 4.01 4.72 2vx5A1 ASP 97 H 0.45 0.02 -0.13 -0.55 8.40 8.19 2vx5A1 ASP 97 HA 0.14 0.05 0.39 -0.75 4.63 4.46 2vx5A1 ASP 97 HB2 -0.04 -0.00 0.02 -0.04 2.71 2.65 2vx5A1 ASP 97 HB3 -0.19 -0.00 -0.07 -0.04 2.70 2.41 2vx5A1 MET 98 H 0.16 0.11 0.18 -0.55 8.47 8.38 2vx5A1 MET 98 HA 0.61 0.21 0.66 -0.75 4.52 5.24 2vx5A1 MET 98 HB2 0.10 -0.03 0.12 -0.04 2.15 2.30 2vx5A1 MET 98 HB3 0.09 0.02 0.15 -0.04 2.03 2.25 2vx5A1 MET 98 HG2 0.08 0.06 0.07 -0.04 2.63 2.80 2vx5A1 MET 98 HG3 -0.09 -0.02 0.05 -0.04 2.56 2.47 2vx5A1 MET 98 HE3 -0.76 -0.02 0.07 -0.04 2.10 1.35 2vx5A1 ASP 99 H 0.15 -0.02 -0.32 -0.55 8.40 7.66 2vx5A1 ASP 99 HA 0.26 0.17 0.50 -0.75 4.63 4.81 2vx5A1 ASP 99 HB2 0.19 0.10 -0.14 -0.04 2.71 2.83 2vx5A1 ASP 99 HB3 0.09 -0.06 0.08 -0.04 2.70 2.78 2vx5A1 ARG 100 H 0.08 0.42 -0.01 -0.55 8.46 8.40 2vx5A1 ARG 100 HA -0.14 0.14 0.67 -0.75 4.34 4.26 2vx5A1 ARG 100 HB2 -0.45 0.02 -0.31 -0.04 1.90 1.12 2vx5A1 ARG 100 HB3 -1.15 0.02 -0.16 -0.04 1.80 0.47 2vx5A1 ARG 100 HG2 -1.12 -0.06 -0.25 -0.04 1.67 0.19 2vx5A1 ARG 100 HG3 -0.50 0.04 -0.00 -0.04 1.67 1.18 2vx5A1 ARG 100 HD2 -0.66 0.05 -0.09 -0.04 3.22 2.47 2vx5A1 ARG 100 HD3 -2.01 -0.07 -0.15 -0.04 3.22 0.95 2vx5A1 SER 101 H -0.06 0.24 0.09 -0.55 8.46 8.19 2vx5A1 SER 101 HA 0.43 0.39 0.67 -0.75 4.49 5.22 2vx5A1 SER 101 HB2 0.17 0.20 -0.12 -0.04 3.95 4.16 2vx5A1 SER 101 HB3 0.13 -0.07 -0.00 -0.04 3.93 3.95 2vx5A1 ASP 102 H 0.43 0.33 0.18 -0.55 8.40 8.80 2vx5A1 ASP 102 HA 0.27 0.04 0.55 -0.75 4.63 4.74 2vx5A1 ASP 102 HB2 0.22 0.00 0.21 -0.04 2.71 3.10 2vx5A1 ASP 102 HB3 0.17 0.36 0.12 -0.04 2.70 3.31 2vx5A1 VAL 103 H 0.16 0.10 -0.18 -0.55 8.24 7.76 2vx5A1 VAL 103 HA 0.18 0.09 0.33 -0.75 4.13 3.97 2vx5A1 VAL 103 HB 0.17 -0.04 0.10 -0.04 2.12 2.31 2vx5A1 VAL 103 HG13 0.38 0.10 -0.15 -0.04 0.97 1.26 2vx5A1 VAL 103 HG23 0.00 -0.01 0.03 -0.04 0.95 0.94 2vx5A1 ARG 104 H 0.12 0.03 -0.26 -0.55 8.46 7.80 2vx5A1 ARG 104 HA 0.03 0.16 0.32 -0.75 4.34 4.10 2vx5A1 ARG 104 HB2 0.08 -0.03 -0.21 -0.04 1.90 1.70 2vx5A1 ARG 104 HB3 0.04 0.00 -0.05 -0.04 1.80 1.75 2vx5A1 ARG 104 HG2 0.00 -0.02 -0.29 -0.04 1.67 1.32 2vx5A1 ARG 104 HG3 0.04 -0.03 -0.55 -0.04 1.67 1.09 2vx5A1 ARG 104 HD2 0.00 -0.00 -0.15 -0.04 3.22 3.03 2vx5A1 ARG 104 HD3 0.03 0.10 -0.14 -0.04 3.22 3.17 2vx5A1 ASP 105 H 0.06 0.43 -0.20 -0.55 8.40 8.14 2vx5A1 ASP 105 HA -0.01 0.08 0.34 -0.75 4.63 4.28 2vx5A1 ASP 105 HB2 0.08 0.04 0.17 -0.04 2.71 2.96 2vx5A1 ASP 105 HB3 0.03 -0.02 0.05 -0.04 2.70 2.72 2vx5A1 VAL 106 H 0.07 0.29 -0.46 -0.55 8.24 7.60 2vx5A1 VAL 106 HA 0.03 0.06 0.56 -0.75 4.13 4.03 2vx5A1 VAL 106 HB 0.17 0.12 0.04 -0.04 2.12 2.41 2vx5A1 VAL 106 HG13 0.11 -0.04 -0.16 -0.04 0.97 0.84 2vx5A1 VAL 106 HG23 0.03 -0.01 -0.35 -0.04 0.95 0.58 2vx5A1 THR 107 H -0.02 0.36 0.03 -0.55 8.28 8.10 2vx5A1 THR 107 HA -0.20 0.18 0.62 -0.75 4.39 4.23 2vx5A1 THR 107 HB -1.19 0.03 0.07 -0.04 4.32 3.19 2vx5A1 THR 107 HG23 -0.36 -0.02 -0.10 -0.04 1.22 0.70 2vx5A1 GLY 108 H -0.08 0.52 0.00 -0.55 8.43 8.33 2vx5A1 GLY 108 HA2 -0.05 0.04 0.33 -0.51 4.01 3.82 2vx5A1 GLY 108 HA3 -0.09 0.13 0.70 -0.51 4.01 4.24 2vx5A1 ALA 109 H -0.22 0.08 -0.24 -0.55 8.40 7.47 2vx5A1 ALA 109 HA 0.02 0.20 0.89 -0.75 4.34 4.69 2vx5A1 ALA 109 HB3 -0.10 0.01 -0.09 -0.04 1.41 1.18 2vx5A1 ASN 110 H 0.11 0.19 0.09 -0.55 8.53 8.38 2vx5A1 ASN 110 HA 0.12 -0.02 0.56 -0.75 4.76 4.66 2vx5A1 ASN 110 HB2 0.16 0.03 0.04 -0.04 2.88 3.07 2vx5A1 ASN 110 HB3 0.12 0.13 0.03 -0.04 2.79 3.03 2vx5A1 ASN 110 HD21 0.15 0.01 -0.07 -0.04 7.03 7.08 2vx5A1 ASN 110 HD22 0.19 0.08 -0.02 -0.04 7.74 7.95 2vx5A1 PRO 111 HA -0.29 0.07 0.58 -0.51 4.44 4.29 2vx5A1 PRO 111 HB2 -0.47 0.21 0.12 -0.04 2.28 2.10 2vx5A1 PRO 111 HB3 -0.24 -0.05 0.04 -0.04 2.02 1.72 2vx5A1 PRO 111 HG2 -0.95 0.08 -0.04 -0.04 2.03 1.09 2vx5A1 PRO 111 HG3 -0.21 -0.06 0.11 -0.04 2.03 1.82 2vx5A1 PRO 111 HD2 -0.05 0.08 0.17 -0.04 3.68 3.85 2vx5A1 PRO 111 HD3 0.04 0.01 0.15 -0.04 3.65 3.81 2vx5A1 ALA 112 H -0.17 0.36 0.37 -0.55 8.40 8.41 2vx5A1 ALA 112 HA -0.02 0.10 0.54 -0.75 4.34 4.20 2vx5A1 ALA 112 HB3 0.02 0.01 -0.06 -0.04 1.41 1.34 2vx5A1 VAL 113 H -0.26 0.44 0.12 -0.55 8.24 7.99 2vx5A1 VAL 113 HA -0.06 0.27 0.87 -0.75 4.13 4.46 2vx5A1 VAL 113 HB -0.20 -0.12 -0.16 -0.04 2.12 1.60 2vx5A1 VAL 113 HG13 -0.21 -0.03 -0.39 -0.04 0.97 0.30 2vx5A1 VAL 113 HG23 -0.23 0.02 -0.32 -0.04 0.95 0.38 2vx5A1 TYR 114 H 0.17 0.93 0.27 -0.55 8.29 9.11 2vx5A1 TYR 114 HA -0.24 0.13 1.01 -0.75 4.56 4.71 2vx5A1 TYR 114 HB2 0.23 0.08 0.19 -0.04 3.06 3.52 2vx5A1 TYR 114 HB3 -0.02 -0.09 0.01 -0.04 2.98 2.84 2vx5A1 TYR 114 HD2 0.04 -0.01 -0.07 -0.04 7.15 7.08 2vx5A1 TYR 114 HE2 0.10 0.01 -0.06 -0.04 6.85 6.86 2vx5A1 GLY 115 H -0.38 0.44 0.17 -0.55 8.43 8.11 2vx5A1 GLY 115 HA2 -0.08 0.36 0.91 -0.51 4.01 4.69 2vx5A1 GLY 115 HA3 -0.24 -0.06 0.27 -0.51 4.01 3.47 2vx5A1 TRP 116 H 0.10 0.68 0.49 -0.55 7.97 8.70 2vx5A1 TRP 116 HA -0.06 0.01 0.77 -0.75 4.62 4.59 2vx5A1 TRP 116 HB2 0.06 0.09 -0.00 -0.04 3.23 3.33 2vx5A1 TRP 116 HB3 0.07 -0.05 0.07 -0.04 3.23 3.28 2vx5A1 TRP 116 HD1 0.09 0.12 -0.17 -0.04 7.22 7.21 2vx5A1 TRP 116 HE1 0.02 0.09 -0.15 -0.04 10.20 10.12 2vx5A1 TRP 116 HE3 0.04 -0.06 0.13 -0.04 7.59 7.65 2vx5A1 TRP 116 HZ2 -0.07 0.09 -0.09 -0.04 7.44 7.33 2vx5A1 TRP 116 HZ3 -0.06 -0.00 0.02 -0.04 7.13 7.05 2vx5A1 TRP 116 HH2 -0.54 -0.00 -0.12 -0.04 7.19 6.49 2vx5A1 GLU 117 H 0.33 0.28 0.17 -0.55 8.60 8.83 2vx5A1 GLU 117 HA 0.13 0.29 0.94 -0.75 4.29 4.89 2vx5A1 GLU 117 HB2 0.18 0.05 -0.20 -0.04 2.09 2.08 2vx5A1 GLU 117 HB3 0.14 0.02 0.06 -0.04 1.99 2.16 2vx5A1 GLU 117 HG2 0.23 0.05 -0.05 -0.04 2.34 2.53 2vx5A1 GLU 117 HG3 0.23 -0.03 -0.21 -0.04 2.34 2.29 2vx5A1 LEU 118 H -0.07 0.46 0.35 -0.55 8.37 8.57 2vx5A1 LEU 118 HA 0.03 0.27 0.68 -0.75 4.35 4.58 2vx5A1 LEU 118 HB2 -1.69 -0.04 0.04 -0.04 1.64 -0.09 2vx5A1 LEU 118 HB3 -1.20 -0.02 0.08 -0.04 1.64 0.46 2vx5A1 LEU 118 HG -0.51 0.05 -0.09 -0.04 1.64 1.05 2vx5A1 LEU 118 HD13 -1.15 0.02 -0.10 -0.04 0.93 -0.34 2vx5A1 LEU 118 HD23 -0.81 0.03 -0.17 -0.04 0.89 -0.11 2vx5A1 GLY 119 H 0.31 -0.03 -0.05 -0.55 8.43 8.11 2vx5A1 GLY 119 HA2 0.68 -0.00 0.21 -0.51 4.01 4.38 2vx5A1 GLY 119 HA3 0.49 0.10 0.35 -0.51 4.01 4.45 2vx5A1 GLY 120 H 0.54 0.05 0.20 -0.55 8.43 8.67 2vx5A1 GLY 120 HA2 -0.20 0.05 0.38 -0.51 4.01 3.73 2vx5A1 GLY 120 HA3 0.33 0.28 0.81 -0.51 4.01 4.91 2vx5A1 LEU 121 H 0.23 0.68 -0.03 -0.55 8.37 8.71 2vx5A1 LEU 121 HA -0.26 0.20 0.36 -0.75 4.35 3.90 2vx5A1 LEU 121 HB2 -0.84 0.05 0.11 -0.04 1.64 0.92 2vx5A1 LEU 121 HB3 -0.29 -0.10 0.07 -0.04 1.64 1.28 2vx5A1 LEU 121 HG -0.24 0.00 -0.19 -0.04 1.64 1.17 2vx5A1 LEU 121 HD13 -0.90 0.03 -0.01 -0.04 0.93 0.01 2vx5A1 LEU 121 HD23 -0.59 0.02 -0.19 -0.04 0.89 0.09 2vx5A1 GLU 122 H 0.17 -0.06 -0.21 -0.55 8.60 7.95 2vx5A1 GLU 122 HA 0.05 0.20 0.32 -0.75 4.29 4.11 2vx5A1 GLU 122 HB2 -0.89 0.07 0.12 -0.04 2.09 1.35 2vx5A1 GLU 122 HB3 0.12 -0.02 0.07 -0.04 1.99 2.12 2vx5A1 GLU 122 HG2 -0.54 0.14 -0.26 -0.04 2.34 1.64 2vx5A1 GLU 122 HG3 -1.18 0.08 -0.04 -0.04 2.34 1.15 2vx5A1 LEU 123 H -0.22 0.22 -0.58 -0.55 8.37 7.24 2vx5A1 LEU 123 HA -0.11 0.19 0.68 -0.75 4.35 4.36 2vx5A1 LEU 123 HB2 -1.09 0.05 0.08 -0.04 1.64 0.64 2vx5A1 LEU 123 HB3 -0.38 0.05 0.13 -0.04 1.64 1.40 2vx5A1 LEU 123 HG -0.37 -0.24 -0.08 -0.04 1.64 0.92 2vx5A1 LEU 123 HD13 -0.62 0.01 -0.00 -0.04 0.93 0.28 2vx5A1 LEU 123 HD23 -0.04 0.05 -0.16 -0.04 0.89 0.70 2vx5A1 GLY 124 H -0.06 0.41 -0.29 -0.55 8.43 7.95 2vx5A1 GLY 124 HA2 0.03 0.07 0.30 -0.51 4.01 3.89 2vx5A1 GLY 124 HA3 0.05 0.06 0.47 -0.51 4.01 4.08 2vx5A1 HIS 125 H -0.00 0.20 -0.19 -0.55 8.41 7.88 2vx5A1 HIS 125 HA 0.08 0.07 0.45 -0.75 4.63 4.48 2vx5A1 HIS 125 HB2 0.22 -0.01 -0.08 -0.04 3.26 3.35 2vx5A1 HIS 125 HB3 0.11 -0.07 0.07 -0.04 3.20 3.27 2vx5A1 HIS 125 HD2 0.00 0.11 -0.21 -0.04 6.97 6.83 2vx5A1 HIS 125 HE1 -0.35 -0.02 0.00 -0.04 7.75 7.34 2vx5A1 THR 126 H 0.15 0.13 0.18 -0.55 8.28 8.19 2vx5A1 THR 126 HA 0.24 0.16 0.51 -0.75 4.39 4.55 2vx5A1 THR 126 HB 0.08 -0.06 0.13 -0.04 4.32 4.43 2vx5A1 THR 126 HG23 0.08 0.03 0.06 -0.04 1.22 1.34 2vx5A1 ALA 127 H 0.11 0.16 -0.11 -0.55 8.40 8.01 2vx5A1 ALA 127 HA -0.50 0.13 0.72 -0.75 4.34 3.94 2vx5A1 ALA 127 HB3 -0.06 -0.03 -0.33 -0.04 1.41 0.94 2vx5A1 ASN 128 H -0.52 0.51 0.12 -0.55 8.53 8.09 2vx5A1 ASN 128 HA 0.18 0.26 0.49 -0.75 4.76 4.93 2vx5A1 ASN 128 HB2 0.22 0.02 0.05 -0.04 2.88 3.12 2vx5A1 ASN 128 HB3 -0.28 0.12 0.09 -0.04 2.79 2.68 2vx5A1 ASN 128 HD21 0.15 -0.06 0.02 -0.04 7.03 7.10 2vx5A1 ASN 128 HD22 0.17 0.49 0.12 -0.04 7.74 8.48 2vx5A1 LEU 129 H 0.30 0.26 0.18 -0.55 8.37 8.56 2vx5A1 LEU 129 HA 0.33 0.17 0.26 -0.75 4.35 4.36 2vx5A1 LEU 129 HB2 0.31 0.04 0.10 -0.04 1.64 2.05 2vx5A1 LEU 129 HB3 0.58 0.03 0.04 -0.04 1.64 2.25 2vx5A1 LEU 129 HG 0.39 -0.04 0.07 -0.04 1.64 2.01 2vx5A1 LEU 129 HD13 0.23 -0.02 -0.00 -0.04 0.93 1.11 2vx5A1 LEU 129 HD23 0.30 -0.01 0.00 -0.04 0.89 1.14 2vx5A1 ASP 130 H 0.13 -0.03 -0.48 -0.55 8.40 7.46 2vx5A1 ASP 130 HA 0.05 0.28 0.78 -0.75 4.63 4.98 2vx5A1 ASP 130 HB2 0.11 -0.07 -0.02 -0.04 2.71 2.69 2vx5A1 ASP 130 HB3 0.01 0.05 0.10 -0.04 2.70 2.83 2vx5A1 ALA 131 H 0.06 0.56 -0.36 -0.55 8.40 8.12 2vx5A1 ALA 131 HA 0.00 0.09 0.14 -0.75 4.34 3.82 2vx5A1 ALA 131 HB3 -0.01 0.06 -0.04 -0.04 1.41 1.38 2vx5A1 VAL 132 H 0.03 -0.09 -0.34 -0.55 8.24 7.29 2vx5A1 VAL 132 HA 0.18 0.21 0.79 -0.75 4.13 4.55 2vx5A1 VAL 132 HB 0.11 -0.10 0.10 -0.04 2.12 2.18 2vx5A1 VAL 132 HG13 0.41 0.04 -0.08 -0.04 0.97 1.30 2vx5A1 VAL 132 HG23 0.30 0.01 -0.09 -0.04 0.95 1.12 2vx5A1 ASN 133 H 0.09 0.24 0.16 -0.55 8.53 8.48 2vx5A1 ASN 133 HA -0.10 0.17 0.58 -0.75 4.76 4.64 2vx5A1 ASN 133 HB2 0.00 0.12 0.14 -0.04 2.88 3.10 2vx5A1 ASN 133 HB3 -0.02 -0.04 0.20 -0.04 2.79 2.89 2vx5A1 ASN 133 HD21 0.00 0.03 0.06 -0.04 7.03 7.08 2vx5A1 ASN 133 HD22 -0.00 0.03 0.01 -0.04 7.74 7.74 2vx5A1 PHE 134 H 0.01 0.72 0.41 -0.55 8.34 8.93 2vx5A1 PHE 134 HA 0.13 0.03 0.31 -0.75 4.62 4.33 2vx5A1 PHE 134 HB2 0.09 0.12 0.13 -0.04 3.15 3.45 2vx5A1 PHE 134 HB3 0.25 0.03 0.01 -0.04 3.06 3.31 2vx5A1 PHE 134 HD2 0.06 0.09 -0.16 -0.04 7.28 7.22 2vx5A1 PHE 134 HE2 -0.03 0.04 -0.30 -0.04 7.38 7.05 2vx5A1 PHE 134 HZ 0.03 -0.05 -0.34 -0.04 7.32 6.93 2vx5A1 GLU 135 H 0.08 0.14 -0.01 -0.55 8.60 8.26 2vx5A1 GLU 135 HA -0.05 0.17 0.53 -0.75 4.29 4.19 2vx5A1 GLU 135 HB2 -0.01 0.05 0.13 -0.04 2.09 2.22 2vx5A1 GLU 135 HB3 -0.07 -0.06 0.10 -0.04 1.99 1.92 2vx5A1 GLU 135 HG2 -0.13 0.00 -0.12 -0.04 2.34 2.05 2vx5A1 GLU 135 HG3 -0.08 0.07 0.07 -0.04 2.34 2.35 2vx5A1 LYS 136 H -0.15 0.05 -0.23 -0.55 8.42 7.53 2vx5A1 LYS 136 HA -0.58 0.11 0.47 -0.75 4.32 3.56 2vx5A1 LYS 136 HB2 -0.30 0.04 0.12 -0.04 1.87 1.69 2vx5A1 LYS 136 HB3 -1.63 0.05 0.03 -0.04 1.79 0.20 2vx5A1 LYS 136 HG2 -0.48 0.06 0.05 -0.04 1.46 1.04 2vx5A1 LYS 136 HG3 -0.23 -0.07 0.06 -0.04 1.46 1.17 2vx5A1 LYS 136 HD2 -0.02 -0.07 0.08 -0.04 1.69 1.64 2vx5A1 LYS 136 HD3 -0.19 0.07 0.04 -0.04 1.68 1.56 2vx5A1 LYS 136 HE2 -0.12 0.03 0.03 -0.04 2.99 2.89 2vx5A1 LYS 136 HE3 -0.06 -0.03 0.04 -0.04 2.99 2.89 2vx5A1 MET 137 H -0.06 0.46 -0.22 -0.55 8.47 8.10 2vx5A1 MET 137 HA -0.17 -0.04 0.36 -0.75 4.52 3.91 2vx5A1 MET 137 HB2 0.09 0.02 0.01 -0.04 2.15 2.23 2vx5A1 MET 137 HB3 0.23 0.18 0.12 -0.04 2.03 2.52 2vx5A1 MET 137 HG2 -0.26 0.05 -0.17 -0.04 2.63 2.22 2vx5A1 MET 137 HG3 -0.61 -0.10 0.02 -0.04 2.56 1.82 2vx5A1 MET 137 HE3 0.19 0.05 -0.02 -0.04 2.10 2.27 2vx5A1 GLN 138 H -0.11 0.51 -0.18 -0.55 8.47 8.15 2vx5A1 GLN 138 HA -0.29 -0.00 0.43 -0.75 4.36 3.74 2vx5A1 GLN 138 HB2 -0.21 0.07 0.22 -0.04 2.15 2.19 2vx5A1 GLN 138 HB3 -0.29 0.22 0.07 -0.04 2.02 1.98 2vx5A1 GLN 138 HG2 -1.00 0.02 -0.05 -0.04 2.40 1.33 2vx5A1 GLN 138 HG3 -0.42 0.01 0.08 -0.04 2.39 2.01 2vx5A1 GLN 138 HE21 -0.29 -0.06 0.06 -0.04 6.97 6.64 2vx5A1 GLN 138 HE22 -0.94 0.25 0.10 -0.04 7.69 7.05 2vx5A1 HIS 139 H -0.19 0.40 -0.18 -0.55 8.41 7.90 2vx5A1 HIS 139 HA -0.19 0.07 0.46 -0.75 4.63 4.21 2vx5A1 HIS 139 HB2 -0.30 0.01 0.15 -0.04 3.26 3.08 2vx5A1 HIS 139 HB3 -0.60 0.11 0.24 -0.04 3.20 2.91 2vx5A1 HIS 139 HD2 -0.15 0.01 0.03 -0.04 6.97 6.82 2vx5A1 HIS 139 HE1 -0.01 0.05 -0.00 -0.04 7.75 7.75 2vx5A1 TRP 140 H -0.19 0.58 -0.09 -0.55 7.97 7.71 2vx5A1 TRP 140 HA -0.08 0.05 0.40 -0.75 4.62 4.23 2vx5A1 TRP 140 HB2 -0.54 0.05 0.12 -0.04 3.23 2.82 2vx5A1 TRP 140 HB3 0.06 -0.13 -0.03 -0.04 3.23 3.09 2vx5A1 TRP 140 HD1 0.15 -0.01 0.03 -0.04 7.22 7.35 2vx5A1 TRP 140 HE1 0.19 0.24 0.03 -0.04 10.20 10.62 2vx5A1 TRP 140 HE3 -0.24 -0.07 -0.23 -0.04 7.59 7.01 2vx5A1 TRP 140 HZ2 0.18 0.10 0.02 -0.04 7.44 7.70 2vx5A1 TRP 140 HZ3 0.10 -0.12 -0.05 -0.04 7.13 7.02 2vx5A1 TRP 140 HH2 0.12 -0.01 0.06 -0.04 7.19 7.33 2vx5A1 ILE 141 H -0.25 0.63 -0.14 -0.55 8.25 7.94 2vx5A1 ILE 141 HA -0.03 -0.04 0.45 -0.75 4.18 3.81 2vx5A1 ILE 141 HB -0.20 0.16 0.17 -0.04 1.89 1.99 2vx5A1 ILE 141 HG12 -0.16 -0.07 -0.03 -0.04 1.49 1.18 2vx5A1 ILE 141 HG13 -0.95 0.00 0.02 -0.04 1.21 0.24 2vx5A1 ILE 141 HG23 -0.03 0.00 -0.14 -0.04 0.93 0.72 2vx5A1 ILE 141 HD13 -0.02 -0.03 -0.15 -0.04 0.88 0.65 2vx5A1 LYS 142 H -0.14 0.61 -0.09 -0.55 8.42 8.24 2vx5A1 LYS 142 HA 0.01 0.03 0.41 -0.75 4.32 4.02 2vx5A1 LYS 142 HB2 -0.18 0.08 0.19 -0.04 1.87 1.92 2vx5A1 LYS 142 HB3 -0.10 -0.06 0.03 -0.04 1.79 1.63 2vx5A1 LYS 142 HG2 -0.08 0.03 0.08 -0.04 1.46 1.45 2vx5A1 LYS 142 HG3 -0.14 0.09 0.15 -0.04 1.46 1.52 2vx5A1 LYS 142 HD2 -0.11 -0.10 -0.04 -0.04 1.69 1.41 2vx5A1 LYS 142 HD3 -0.12 0.13 -0.14 -0.04 1.68 1.50 2vx5A1 LYS 142 HE2 -0.18 0.09 0.04 -0.04 2.99 2.91 2vx5A1 LYS 142 HE3 -0.14 -0.10 -0.09 -0.04 2.99 2.61 2vx5A1 ALA 143 H -0.15 0.49 -0.22 -0.55 8.40 7.98 2vx5A1 ALA 143 HA -0.09 0.03 0.36 -0.75 4.34 3.88 2vx5A1 ALA 143 HB3 -0.08 0.00 0.10 -0.04 1.41 1.39 2vx5A1 GLY 144 H -0.08 0.61 -0.09 -0.55 8.43 8.32 2vx5A1 GLY 144 HA2 -0.04 -0.01 0.37 -0.51 4.01 3.82 2vx5A1 GLY 144 HA3 -0.43 0.01 0.27 -0.51 4.01 3.35 2vx5A1 TYR 145 H 0.12 0.61 -0.17 -0.55 8.29 8.30 2vx5A1 TYR 145 HA 0.07 0.22 0.41 -0.75 4.56 4.50 2vx5A1 TYR 145 HB2 -0.02 -0.03 0.08 -0.04 3.06 3.05 2vx5A1 TYR 145 HB3 -0.07 0.09 0.13 -0.04 2.98 3.10 2vx5A1 TYR 145 HD2 -0.18 0.11 0.01 -0.04 7.15 7.05 2vx5A1 TYR 145 HE2 -1.17 -0.03 -0.08 -0.04 6.85 5.53 2vx5A1 SER 146 H -0.01 0.52 -0.26 -0.55 8.46 8.15 2vx5A1 SER 146 HA -0.28 -0.01 0.31 -0.75 4.49 3.76 2vx5A1 SER 146 HB2 -0.09 -0.10 0.09 -0.04 3.95 3.81 2vx5A1 SER 146 HB3 -0.07 0.12 0.14 -0.04 3.93 4.08 2vx5A1 ARG 147 H 0.02 0.31 -0.49 -0.55 8.46 7.74 2vx5A1 ARG 147 HA 0.02 0.09 0.66 -0.75 4.34 4.35 2vx5A1 ARG 147 HB2 0.13 0.07 0.11 -0.04 1.90 2.17 2vx5A1 ARG 147 HB3 0.10 -0.06 0.12 -0.04 1.80 1.92 2vx5A1 ARG 147 HG2 0.04 -0.02 -0.02 -0.04 1.67 1.64 2vx5A1 ARG 147 HG3 0.04 0.17 0.00 -0.04 1.67 1.84 2vx5A1 ARG 147 HD2 0.10 -0.04 -0.01 -0.04 3.22 3.23 2vx5A1 ARG 147 HD3 0.07 -0.05 -0.03 -0.04 3.22 3.17 2vx5A1 GLY 148 H 0.00 0.50 -0.36 -0.55 8.43 8.02 2vx5A1 GLY 148 HA2 0.20 -0.03 0.33 -0.51 4.01 4.00 2vx5A1 GLY 148 HA3 0.11 0.11 0.66 -0.51 4.01 4.38 2vx5A1 GLY 149 H 0.23 0.31 -0.05 -0.55 8.43 8.38 2vx5A1 GLY 149 HA2 0.21 0.12 0.58 -0.51 4.01 4.41 2vx5A1 GLY 149 HA3 0.42 -0.06 0.23 -0.51 4.01 4.09 2vx5A1 VAL 150 H 0.19 0.68 0.37 -0.55 8.24 8.94 2vx5A1 VAL 150 HA 0.33 0.17 0.74 -0.75 4.13 4.62 2vx5A1 VAL 150 HB 0.00 -0.09 0.06 -0.04 2.12 2.05 2vx5A1 VAL 150 HG13 0.00 -0.02 -0.18 -0.04 0.97 0.73 2vx5A1 VAL 150 HG23 0.06 0.04 -0.08 -0.04 0.95 0.93 2vx5A1 ILE 151 H 0.19 0.29 0.15 -0.55 8.25 8.33 2vx5A1 ILE 151 HA 0.28 0.22 1.02 -0.75 4.18 4.95 2vx5A1 ILE 151 HB 0.12 0.20 0.19 -0.04 1.89 2.36 2vx5A1 ILE 151 HG12 0.19 0.05 -0.14 -0.04 1.49 1.56 2vx5A1 ILE 151 HG13 0.07 0.04 -0.05 -0.04 1.21 1.23 2vx5A1 ILE 151 HG23 0.27 -0.04 -0.14 -0.04 0.93 0.98 2vx5A1 ILE 151 HD13 0.27 0.01 -0.15 -0.04 0.88 0.96 2vx5A1 THR 152 H 0.17 0.72 0.35 -0.55 8.28 8.97 2vx5A1 THR 152 HA 0.12 0.14 0.81 -0.75 4.39 4.71 2vx5A1 THR 152 HB 0.01 0.01 -0.13 -0.04 4.32 4.17 2vx5A1 THR 152 HG23 0.03 -0.02 -0.20 -0.04 1.22 0.99 2vx5A1 ILE 153 H 0.10 0.66 0.28 -0.55 8.25 8.74 2vx5A1 ILE 153 HA 0.13 0.24 1.10 -0.75 4.18 4.90 2vx5A1 ILE 153 HB 0.12 -0.02 -0.01 -0.04 1.89 1.94 2vx5A1 ILE 153 HG12 0.27 -0.03 -0.20 -0.04 1.49 1.50 2vx5A1 ILE 153 HG13 0.22 -0.04 -0.55 -0.04 1.21 0.80 2vx5A1 ILE 153 HG23 -0.13 -0.03 -0.24 -0.04 0.93 0.50 2vx5A1 ILE 153 HD13 0.23 0.02 -0.18 -0.04 0.88 0.91 2vx5A1 SER 154 H 0.06 0.57 0.42 -0.55 8.46 8.96 2vx5A1 SER 154 HA -0.21 0.36 0.88 -0.75 4.49 4.76 2vx5A1 SER 154 HB2 -0.24 -0.12 0.12 -0.04 3.95 3.67 2vx5A1 SER 154 HB3 -0.04 0.10 0.05 -0.04 3.93 4.00 2vx5A1 TRP 155 H -0.17 0.26 0.07 -0.55 7.97 7.59 2vx5A1 TRP 155 HA -0.07 -0.13 0.87 -0.75 4.62 4.54 2vx5A1 TRP 155 HB2 -0.43 0.12 -0.40 -0.04 3.23 2.47 2vx5A1 TRP 155 HB3 -0.69 -0.01 0.13 -0.04 3.23 2.62 2vx5A1 TRP 155 HD1 -0.02 -0.11 -0.46 -0.04 7.22 6.59 2vx5A1 TRP 155 HE1 -0.04 -0.16 -0.17 -0.04 10.20 9.78 2vx5A1 TRP 155 HE3 -0.25 0.00 -0.10 -0.04 7.59 7.20 2vx5A1 TRP 155 HZ2 -0.09 -0.01 -0.07 -0.04 7.44 7.22 2vx5A1 TRP 155 HZ3 -0.03 0.07 -0.05 -0.04 7.13 7.08 2vx5A1 TRP 155 HH2 0.08 0.20 -0.06 -0.04 7.19 7.37 2vx5A1 HIS 156 H 0.50 0.05 0.06 -0.55 8.41 8.49 2vx5A1 HIS 156 HA 0.08 0.17 0.65 -0.75 4.63 4.78 2vx5A1 HIS 156 HB2 0.22 -0.08 0.21 -0.04 3.26 3.57 2vx5A1 HIS 156 HB3 -0.07 0.03 0.11 -0.04 3.20 3.22 2vx5A1 HIS 156 HD2 -0.67 0.03 -0.05 -0.04 6.97 6.24 2vx5A1 HIS 156 HE1 0.35 0.03 -0.09 -0.04 7.75 8.00 2vx5A1 VAL 157 H -0.19 0.38 0.08 -0.55 8.24 7.96 2vx5A1 VAL 157 HA 0.14 -0.12 0.30 -0.75 4.13 3.69 2vx5A1 VAL 157 HB 0.15 0.00 0.08 -0.04 2.12 2.31 2vx5A1 VAL 157 HG13 0.32 0.10 -0.08 -0.04 0.97 1.28 2vx5A1 VAL 157 HG23 -1.54 0.04 -0.02 -0.04 0.95 -0.61 2vx5A1 PHE 158 H 0.58 -0.03 0.15 -0.55 8.34 8.48 2vx5A1 PHE 158 HA 0.40 -0.08 0.42 -0.75 4.62 4.61 2vx5A1 PHE 158 HB2 0.12 -0.10 0.03 -0.04 3.15 3.16 2vx5A1 PHE 158 HB3 0.19 0.28 -0.08 -0.04 3.06 3.41 2vx5A1 PHE 158 HD2 0.22 0.06 -0.09 -0.04 7.28 7.42 2vx5A1 PHE 158 HE2 0.26 -0.01 -0.18 -0.04 7.38 7.41 2vx5A1 PHE 158 HZ 0.28 0.04 -0.03 -0.04 7.32 7.56 2vx5A1 ASN 159 H 0.34 0.57 0.01 -0.55 8.53 8.90 2vx5A1 ASN 159 HA -0.71 0.14 0.50 -0.75 4.76 3.93 2vx5A1 ASN 159 HB2 -0.01 0.24 0.01 -0.04 2.88 3.08 2vx5A1 ASN 159 HB3 0.01 -0.23 0.09 -0.04 2.79 2.63 2vx5A1 ASN 159 HD21 -0.25 0.54 -0.03 -0.04 7.03 7.25 2vx5A1 ASN 159 HD22 -0.15 0.39 0.02 -0.04 7.74 7.96 2vx5A1 PRO 160 HA 0.11 0.13 0.25 -0.51 4.44 4.42 2vx5A1 PRO 160 HB2 -0.15 0.05 -0.05 -0.04 2.28 2.08 2vx5A1 PRO 160 HB3 -0.09 0.04 0.01 -0.04 2.02 1.94 2vx5A1 PRO 160 HG2 -0.32 0.01 0.02 -0.04 2.03 1.70 2vx5A1 PRO 160 HG3 -0.28 0.04 -0.00 -0.04 2.03 1.75 2vx5A1 PRO 160 HD2 -1.00 0.04 0.16 -0.04 3.68 2.85 2vx5A1 PRO 160 HD3 -0.26 0.31 0.20 -0.04 3.65 3.86 2vx5A1 VAL 161 H -0.23 0.07 -0.27 -0.55 8.24 7.26 2vx5A1 VAL 161 HA -0.07 0.14 0.37 -0.75 4.13 3.81 2vx5A1 VAL 161 HB -0.13 -0.04 -0.01 -0.04 2.12 1.89 2vx5A1 VAL 161 HG13 -0.05 0.01 -0.10 -0.04 0.97 0.79 2vx5A1 VAL 161 HG23 -0.14 0.05 0.04 -0.04 0.95 0.85 2vx5A1 SER 162 H -0.06 -0.03 -0.19 -0.55 8.46 7.64 2vx5A1 SER 162 HA 0.01 0.25 0.62 -0.75 4.49 4.62 2vx5A1 SER 162 HB2 0.04 0.05 0.05 -0.04 3.95 4.05 2vx5A1 SER 162 HB3 -0.00 0.01 -0.02 -0.04 3.93 3.88 2vx5A1 GLY 163 H 0.06 0.40 -0.07 -0.55 8.43 8.27 2vx5A1 GLY 163 HA2 0.15 0.05 0.30 -0.51 4.01 3.99 2vx5A1 GLY 163 HA3 0.11 0.14 0.67 -0.51 4.01 4.42 2vx5A1 GLY 164 H 0.13 -0.09 -0.32 -0.55 8.43 7.60 2vx5A1 GLY 164 HA2 0.24 0.13 0.45 -0.51 4.01 4.33 2vx5A1 GLY 164 HA3 0.18 -0.01 0.32 -0.51 4.01 3.98 2vx5A1 ASN 165 H 0.23 0.10 0.14 -0.55 8.53 8.46 2vx5A1 ASN 165 HA -0.32 0.19 0.68 -0.75 4.76 4.56 2vx5A1 ASN 165 HB2 0.05 -0.12 0.19 -0.04 2.88 2.96 2vx5A1 ASN 165 HB3 -0.02 0.13 0.10 -0.04 2.79 2.96 2vx5A1 ASN 165 HD21 0.14 0.07 -0.00 -0.04 7.03 7.19 2vx5A1 ASN 165 HD22 0.19 0.08 0.03 -0.04 7.74 8.00 2vx5A1 SER 166 H 0.01 0.15 0.06 -0.55 8.46 8.14 2vx5A1 SER 166 HA 0.30 0.24 0.28 -0.75 4.49 4.56 2vx5A1 SER 166 HB2 -0.99 -0.03 -0.01 -0.04 3.95 2.89 2vx5A1 SER 166 HB3 -0.93 -0.04 0.06 -0.04 3.93 2.98 2vx5A1 TRP 167 H 0.58 -0.05 -0.44 -0.55 7.97 7.51 2vx5A1 TRP 167 HA 0.13 0.44 0.62 -0.75 4.62 5.06 2vx5A1 TRP 167 HB2 0.09 -0.07 -0.02 -0.04 3.23 3.19 2vx5A1 TRP 167 HB3 0.07 0.06 0.10 -0.04 3.23 3.43 2vx5A1 TRP 167 HD1 0.02 0.07 -0.03 -0.04 7.22 7.25 2vx5A1 TRP 167 HE1 -0.03 -0.03 -0.09 -0.04 10.20 10.01 2vx5A1 TRP 167 HE3 0.10 -0.07 -0.00 -0.04 7.59 7.58 2vx5A1 TRP 167 HZ2 0.27 -0.01 -0.07 -0.04 7.44 7.59 2vx5A1 TRP 167 HZ3 0.05 -0.00 0.01 -0.04 7.13 7.15 2vx5A1 TRP 167 HH2 -0.00 -0.02 -0.04 -0.04 7.19 7.09 2vx5A1 ASP 168 H 0.32 0.33 -0.37 -0.55 8.40 8.12 2vx5A1 ASP 168 HA 0.14 0.07 0.67 -0.75 4.63 4.76 2vx5A1 ASP 168 HB2 0.18 -0.11 0.09 -0.04 2.71 2.83 2vx5A1 ASP 168 HB3 0.18 0.16 0.10 -0.04 2.70 3.11 2vx5A1 LYS 169 H 0.02 0.16 0.07 -0.55 8.42 8.11 2vx5A1 LYS 169 HA -0.09 0.12 0.16 -0.75 4.32 3.76 2vx5A1 LYS 169 HB2 -0.16 -0.05 0.01 -0.04 1.87 1.63 2vx5A1 LYS 169 HB3 -0.92 0.04 0.02 -0.04 1.79 0.89 2vx5A1 LYS 169 HG2 -0.43 0.07 -0.30 -0.04 1.46 0.76 2vx5A1 LYS 169 HG3 -0.05 0.11 -0.21 -0.04 1.46 1.27 2vx5A1 LYS 169 HD2 0.01 -0.07 0.02 -0.04 1.69 1.61 2vx5A1 LYS 169 HD3 -0.00 -0.02 -0.02 -0.04 1.68 1.59 2vx5A1 THR 170 H 0.00 -0.06 -0.49 -0.55 8.28 7.19 2vx5A1 THR 170 HA -0.01 0.09 0.39 -0.75 4.39 4.11 2vx5A1 THR 170 HB -0.07 -0.11 -0.02 -0.04 4.32 4.08 2vx5A1 THR 170 HG23 -0.04 0.05 -0.12 -0.04 1.22 1.08 2vx5A1 PRO 171 HA 0.10 0.12 0.50 -0.51 4.44 4.66 2vx5A1 PRO 171 HB2 0.02 -0.06 0.11 -0.04 2.28 2.31 2vx5A1 PRO 171 HB3 0.07 0.06 0.19 -0.04 2.02 2.29 2vx5A1 PRO 171 HG2 0.03 -0.01 0.13 -0.04 2.03 2.14 2vx5A1 PRO 171 HG3 0.08 0.16 0.19 -0.04 2.03 2.42 2vx5A1 PRO 171 HD2 0.01 0.03 0.22 -0.04 3.68 3.90 2vx5A1 PRO 171 HD3 0.02 0.15 0.28 -0.04 3.65 4.06 2vx5A1 ALA 172 H 0.12 0.06 0.29 -0.55 8.40 8.32 2vx5A1 ALA 172 HA -0.11 0.15 0.74 -0.75 4.34 4.37 2vx5A1 ALA 172 HB3 -0.59 0.03 -0.04 -0.04 1.41 0.76 2vx5A1 VAL 173 H 0.22 0.19 0.21 -0.55 8.24 8.31 2vx5A1 VAL 173 HA 0.12 0.11 0.30 -0.75 4.13 3.91 2vx5A1 VAL 173 HB 0.17 -0.02 0.16 -0.04 2.12 2.39 2vx5A1 VAL 173 HG13 -0.01 0.00 -0.23 -0.04 0.97 0.69 2vx5A1 VAL 173 HG23 0.37 0.05 0.03 -0.04 0.95 1.37 2vx5A1 HIS 174 H 0.15 0.13 -0.06 -0.55 8.41 8.09 2vx5A1 HIS 174 HA -0.04 0.08 0.34 -0.75 4.63 4.25 2vx5A1 HIS 174 HB2 -0.00 -0.04 0.11 -0.04 3.26 3.29 2vx5A1 HIS 174 HB3 -0.02 0.03 -0.01 -0.04 3.20 3.16 2vx5A1 HIS 174 HD2 -0.03 0.01 -0.12 -0.04 6.97 6.78 2vx5A1 HIS 174 HE1 -0.03 0.02 -0.01 -0.04 7.75 7.68 2vx5A1 GLU 175 H 0.01 0.10 -0.55 -0.55 8.60 7.62 2vx5A1 GLU 175 HA -0.10 -0.00 0.45 -0.75 4.29 3.88 2vx5A1 GLU 175 HB2 -0.08 0.18 0.05 -0.04 2.09 2.20 2vx5A1 GLU 175 HB3 -0.08 -0.10 0.03 -0.04 1.99 1.81 2vx5A1 GLU 175 HG2 0.03 -0.08 -0.09 -0.04 2.34 2.16 2vx5A1 GLU 175 HG3 -0.03 0.11 -0.01 -0.04 2.34 2.37 2vx5A1 LEU 176 H -0.08 0.35 -0.26 -0.55 8.37 7.83 2vx5A1 LEU 176 HA -0.12 0.04 0.14 -0.75 4.35 3.66 2vx5A1 LEU 176 HB2 -0.07 0.05 0.10 -0.04 1.64 1.67 2vx5A1 LEU 176 HB3 -0.09 -0.05 -0.04 -0.04 1.64 1.42 2vx5A1 LEU 176 HG -0.15 0.06 -0.06 -0.04 1.64 1.45 2vx5A1 LEU 176 HD13 0.01 -0.03 -0.13 -0.04 0.93 0.74 2vx5A1 LEU 176 HD23 -0.22 0.02 -0.07 -0.04 0.89 0.58 2vx5A1 ILE 177 H -0.16 0.26 -0.14 -0.55 8.25 7.67 2vx5A1 ILE 177 HA -0.22 0.08 0.33 -0.75 4.18 3.61 2vx5A1 ILE 177 HB -0.19 0.04 0.04 -0.04 1.89 1.74 2vx5A1 ILE 177 HG12 -0.22 0.08 0.04 -0.04 1.49 1.35 2vx5A1 ILE 177 HG13 -0.27 0.13 -0.21 -0.04 1.21 0.82 2vx5A1 ILE 177 HG23 -0.14 0.04 -0.01 -0.04 0.93 0.78 2vx5A1 ILE 177 HD13 -0.13 -0.04 -0.00 -0.04 0.88 0.67 2vx5A1 PRO 178 HA -1.36 -0.00 0.52 -0.51 4.44 3.08 2vx5A1 PRO 178 HB2 -0.27 0.01 0.08 -0.04 2.28 2.07 2vx5A1 PRO 178 HB3 -0.39 0.04 0.10 -0.04 2.02 1.73 2vx5A1 PRO 178 HG2 -0.09 0.05 0.10 -0.04 2.03 2.05 2vx5A1 PRO 178 HG3 -0.66 0.05 0.11 -0.04 2.03 1.49 2vx5A1 PRO 178 HD2 -0.23 0.08 0.16 -0.04 3.68 3.65 2vx5A1 PRO 178 HD3 -0.44 0.13 0.18 -0.04 3.65 3.48 2vx5A1 GLY 179 H -0.39 0.13 0.18 -0.55 8.43 7.81 2vx5A1 GLY 179 HA2 -0.15 -0.02 0.34 -0.51 4.01 3.67 2vx5A1 GLY 179 HA3 -0.18 0.11 0.59 -0.51 4.01 4.01 2vx5A1 GLY 180 H -0.27 0.60 -0.38 -0.55 8.43 7.83 2vx5A1 GLY 180 HA2 -0.19 0.02 0.58 -0.51 4.01 3.91 2vx5A1 GLY 180 HA3 -0.20 0.15 0.22 -0.51 4.01 3.67 2vx5A1 ALA 181 H -0.08 0.09 0.22 -0.55 8.40 8.08 2vx5A1 ALA 181 HA -0.05 0.09 0.32 -0.75 4.34 3.95 2vx5A1 ALA 181 HB3 -0.04 0.00 0.13 -0.04 1.41 1.46 2vx5A1 ARG 182 H -0.09 0.45 -0.16 -0.55 8.46 8.11 2vx5A1 ARG 182 HA -0.09 0.16 0.79 -0.75 4.34 4.44 2vx5A1 ARG 182 HB2 -0.11 -0.03 -0.12 -0.04 1.90 1.60 2vx5A1 ARG 182 HB3 -0.16 -0.08 0.06 -0.04 1.80 1.57 2vx5A1 ARG 182 HG2 -0.10 0.02 0.00 -0.04 1.67 1.56 2vx5A1 ARG 182 HG3 -0.08 0.00 -0.11 -0.04 1.67 1.44 2vx5A1 ARG 182 HD2 -0.13 -0.04 -0.11 -0.04 3.22 2.89 2vx5A1 ARG 182 HD3 -0.17 -0.05 -0.06 -0.04 3.22 2.90 2vx5A1 HIS 183 H -0.03 0.55 -0.36 -0.55 8.41 8.03 2vx5A1 HIS 183 HA -0.25 0.31 0.39 -0.75 4.63 4.33 2vx5A1 HIS 183 HB2 -0.22 0.19 0.02 -0.04 3.26 3.21 2vx5A1 HIS 183 HB3 -0.18 -0.04 0.04 -0.04 3.20 2.99 2vx5A1 HIS 183 HD2 -0.19 0.01 -0.04 -0.04 6.97 6.70 2vx5A1 HIS 183 HE1 -2.47 -0.01 0.00 -0.04 7.75 5.22 2vx5A1 ALA 184 H -0.10 0.21 -0.25 -0.55 8.40 7.72 2vx5A1 ALA 184 HA -0.19 0.06 0.38 -0.75 4.34 3.84 2vx5A1 ALA 184 HB3 -0.07 0.03 0.04 -0.04 1.41 1.37 2vx5A1 THR 185 H -0.18 0.28 -0.38 -0.55 8.28 7.45 2vx5A1 THR 185 HA -0.20 0.06 0.47 -0.75 4.39 3.95 2vx5A1 THR 185 HB -0.30 0.21 0.15 -0.04 4.32 4.34 2vx5A1 THR 185 HG23 -0.75 -0.02 -0.08 -0.04 1.22 0.33 2vx5A1 LEU 186 H -0.28 0.43 -0.07 -0.55 8.37 7.90 2vx5A1 LEU 186 HA -0.16 -0.05 0.37 -0.75 4.35 3.75 2vx5A1 LEU 186 HB2 -0.15 -0.01 0.14 -0.04 1.64 1.57 2vx5A1 LEU 186 HB3 -0.35 0.20 0.19 -0.04 1.64 1.64 2vx5A1 LEU 186 HG 0.09 -0.03 -0.16 -0.04 1.64 1.51 2vx5A1 LEU 186 HD13 0.18 -0.04 0.02 -0.04 0.93 1.05 2vx5A1 LEU 186 HD23 -0.04 -0.00 -0.08 -0.04 0.89 0.72 2vx5A1 LYS 187 H -0.36 0.48 -0.18 -0.55 8.42 7.81 2vx5A1 LYS 187 HA -0.49 0.01 0.40 -0.75 4.32 3.49 2vx5A1 LYS 187 HB2 -0.19 0.11 0.13 -0.04 1.87 1.88 2vx5A1 LYS 187 HB3 -0.10 -0.02 -0.00 -0.04 1.79 1.64 2vx5A1 LYS 187 HG2 -0.49 -0.03 0.01 -0.04 1.46 0.91 2vx5A1 LYS 187 HG3 -0.68 0.12 0.04 -0.04 1.46 0.90 2vx5A1 LYS 187 HD2 -0.15 -0.02 -0.03 -0.04 1.69 1.45 2vx5A1 LYS 187 HD3 0.07 0.01 -0.01 -0.04 1.68 1.70 2vx5A1 LYS 187 HE2 0.32 -0.00 -0.02 -0.04 2.99 3.25 2vx5A1 LYS 187 HE3 -0.17 -0.01 -0.04 -0.04 2.99 2.72 2vx5A1 ALA 188 H -0.08 0.52 -0.14 -0.55 8.40 8.16 2vx5A1 ALA 188 HA 0.10 0.02 0.42 -0.75 4.34 4.12 2vx5A1 ALA 188 HB3 0.06 0.02 0.12 -0.04 1.41 1.57 2vx5A1 TYR 189 H 0.14 0.68 -0.13 -0.55 8.29 8.44 2vx5A1 TYR 189 HA 0.13 0.03 0.46 -0.75 4.56 4.43 2vx5A1 TYR 189 HB2 0.00 0.16 0.20 -0.04 3.06 3.39 2vx5A1 TYR 189 HB3 -0.10 -0.14 -0.01 -0.04 2.98 2.69 2vx5A1 TYR 189 HD2 0.04 -0.02 -0.04 -0.04 7.15 7.09 2vx5A1 TYR 189 HE2 0.08 0.08 -0.06 -0.04 6.85 6.91 2vx5A1 LEU 190 H 0.19 0.65 -0.08 -0.55 8.37 8.58 2vx5A1 LEU 190 HA 0.48 -0.06 0.38 -0.75 4.35 4.40 2vx5A1 LEU 190 HB2 0.16 0.14 0.14 -0.04 1.64 2.04 2vx5A1 LEU 190 HB3 0.41 -0.05 0.04 -0.04 1.64 2.01 2vx5A1 LEU 190 HG 0.15 0.16 0.09 -0.04 1.64 2.00 2vx5A1 LEU 190 HD13 0.16 -0.00 -0.02 -0.04 0.93 1.03 2vx5A1 LEU 190 HD23 0.20 -0.03 -0.01 -0.04 0.89 1.00 2vx5A1 ASP 191 H 0.25 0.56 -0.30 -0.55 8.40 8.37 2vx5A1 ASP 191 HA 0.20 -0.01 0.37 -0.75 4.63 4.44 2vx5A1 ASP 191 HB2 0.16 0.20 0.16 -0.04 2.71 3.18 2vx5A1 ASP 191 HB3 0.12 -0.06 0.01 -0.04 2.70 2.73 2vx5A1 THR 192 H 0.25 0.47 -0.37 -0.55 8.28 8.08 2vx5A1 THR 192 HA 0.08 0.06 0.41 -0.75 4.39 4.18 2vx5A1 THR 192 HB 0.02 -0.02 -0.01 -0.04 4.32 4.27 2vx5A1 THR 192 HG23 0.11 0.08 0.07 -0.04 1.22 1.43 2vx5A1 PHE 193 H 0.38 0.36 -0.24 -0.55 8.34 8.28 2vx5A1 PHE 193 HA -0.20 0.01 0.54 -0.75 4.62 4.22 2vx5A1 PHE 193 HB2 -0.37 -0.09 0.04 -0.04 3.15 2.69 2vx5A1 PHE 193 HB3 0.12 0.20 0.12 -0.04 3.06 3.46 2vx5A1 PHE 193 HD2 -0.32 0.01 -0.05 -0.04 7.28 6.88 2vx5A1 PHE 193 HE2 -0.38 0.01 -0.11 -0.04 7.38 6.85 2vx5A1 PHE 193 HZ -0.27 0.03 -0.12 -0.04 7.32 6.92 2vx5A1 VAL 194 H 0.07 0.46 -0.09 -0.55 8.24 8.12 2vx5A1 VAL 194 HA -0.34 0.00 0.40 -0.75 4.13 3.43 2vx5A1 VAL 194 HB -0.01 0.15 0.17 -0.04 2.12 2.40 2vx5A1 VAL 194 HG13 -0.10 0.00 -0.08 -0.04 0.97 0.75 2vx5A1 VAL 194 HG23 -0.02 0.04 0.00 -0.04 0.95 0.92 2vx5A1 ALA 195 H -0.02 0.47 -0.29 -0.55 8.40 8.02 2vx5A1 ALA 195 HA -0.06 0.04 0.35 -0.75 4.34 3.92 2vx5A1 ALA 195 HB3 -0.01 0.02 0.08 -0.04 1.41 1.46 2vx5A1 PHE 196 H 0.03 0.45 -0.16 -0.55 8.34 8.11 2vx5A1 PHE 196 HA -0.14 0.01 0.41 -0.75 4.62 4.14 2vx5A1 PHE 196 HB2 -0.21 0.03 0.12 -0.04 3.15 3.05 2vx5A1 PHE 196 HB3 -0.17 0.06 0.17 -0.04 3.06 3.08 2vx5A1 PHE 196 HD2 -0.14 0.03 -0.15 -0.04 7.28 6.99 2vx5A1 PHE 196 HE2 0.05 -0.01 -0.09 -0.04 7.38 7.30 2vx5A1 PHE 196 HZ -0.07 -0.05 -0.18 -0.04 7.32 6.98 2vx5A1 ASN 197 H -0.27 0.66 -0.20 -0.55 8.53 8.17 2vx5A1 ASN 197 HA -0.20 0.00 0.35 -0.75 4.76 4.16 2vx5A1 ASN 197 HB2 -0.88 -0.02 0.05 -0.04 2.88 1.99 2vx5A1 ASN 197 HB3 -0.41 0.17 0.10 -0.04 2.79 2.61 2vx5A1 ASN 197 HD21 -0.68 -0.10 -0.07 -0.04 7.03 6.14 2vx5A1 ASN 197 HD22 -0.41 0.08 -0.07 -0.04 7.74 7.29 2vx5A1 GLU 198 H -0.13 0.41 -0.28 -0.55 8.60 8.06 2vx5A1 GLU 198 HA 0.05 0.01 0.45 -0.75 4.29 4.04 2vx5A1 GLU 198 HB2 -0.08 0.19 0.16 -0.04 2.09 2.32 2vx5A1 GLU 198 HB3 -0.07 -0.05 0.00 -0.04 1.99 1.83 2vx5A1 GLU 198 HG2 -0.05 0.12 0.04 -0.04 2.34 2.41 2vx5A1 GLU 198 HG3 -0.04 -0.05 0.02 -0.04 2.34 2.23 2vx5A1 GLY 199 H -0.21 0.38 -0.39 -0.55 8.43 7.67 2vx5A1 GLY 199 HA2 -0.17 0.05 0.52 -0.51 4.01 3.90 2vx5A1 GLY 199 HA3 -0.25 -0.04 0.34 -0.51 4.01 3.56 2vx5A1 LEU 200 H -0.19 0.40 -0.68 -0.55 8.37 7.36 2vx5A1 LEU 200 HA -0.20 0.14 0.91 -0.75 4.35 4.44 2vx5A1 LEU 200 HB2 -0.07 0.16 0.10 -0.04 1.64 1.80 2vx5A1 LEU 200 HB3 -0.13 -0.08 0.15 -0.04 1.64 1.55 2vx5A1 LEU 200 HG -0.42 0.13 -0.09 -0.04 1.64 1.23 2vx5A1 LEU 200 HD13 -0.03 -0.04 -0.06 -0.04 0.93 0.76 2vx5A1 LEU 200 HD23 -0.33 -0.01 -0.02 -0.04 0.89 0.49 2vx5A1 ALA 201 H -0.22 0.32 -0.06 -0.55 8.40 7.89 2vx5A1 ALA 201 HA -0.45 0.23 0.62 -0.75 4.34 3.99 2vx5A1 ALA 201 HB3 -0.57 -0.01 0.12 -0.04 1.41 0.91 2vx5A1 ASP 202 H -0.20 0.54 0.43 -0.55 8.40 8.62 2vx5A1 ASP 202 HA -0.10 0.16 0.63 -0.75 4.63 4.56 2vx5A1 ASP 202 HB2 -0.05 -0.04 0.09 -0.04 2.71 2.67 2vx5A1 ASP 202 HB3 -0.07 0.09 0.02 -0.04 2.70 2.69 2vx5A1 VAL 203 H -0.05 0.23 0.13 -0.55 8.24 8.00 2vx5A1 VAL 203 HA 0.00 0.31 0.93 -0.75 4.13 4.62 2vx5A1 VAL 203 HB -0.04 -0.03 0.06 -0.04 2.12 2.07 2vx5A1 VAL 203 HG13 -0.02 0.04 -0.31 -0.04 0.97 0.63 2vx5A1 VAL 203 HG23 -0.08 -0.01 -0.24 -0.04 0.95 0.58 2vx5A1 ASP 204 H 0.10 0.62 0.18 -0.55 8.40 8.75 2vx5A1 ASP 204 HA 0.00 0.19 0.52 -0.75 4.63 4.59 2vx5A1 ASP 204 HB2 0.02 -0.10 0.20 -0.04 2.71 2.78 2vx5A1 ASP 204 HB3 0.04 0.11 0.07 -0.04 2.70 2.88 2vx5A1 ALA 205 H 0.00 0.18 0.18 -0.55 8.40 8.22 2vx5A1 ALA 205 HA -0.00 0.15 0.26 -0.75 4.34 3.99 2vx5A1 ALA 205 HB3 -0.00 0.02 0.12 -0.04 1.41 1.50 2vx5A1 GLN 206 H 0.02 -0.04 -0.41 -0.55 8.47 7.50 2vx5A1 GLN 206 HA 0.01 0.22 0.68 -0.75 4.36 4.52 2vx5A1 GLN 206 HB2 0.03 -0.07 0.02 -0.04 2.15 2.09 2vx5A1 GLN 206 HB3 0.01 0.06 0.11 -0.04 2.02 2.16 2vx5A1 GLN 206 HG2 0.02 0.03 0.01 -0.04 2.40 2.42 2vx5A1 GLN 206 HG3 0.01 0.07 -0.05 -0.04 2.39 2.38 2vx5A1 GLN 206 HE21 0.01 0.00 -0.02 -0.04 6.97 6.91 2vx5A1 GLN 206 HE22 0.01 0.08 -0.10 -0.04 7.69 7.63 2vx5A1 GLY 207 H 0.01 0.47 -0.34 -0.55 8.43 8.02 2vx5A1 GLY 207 HA2 -0.01 0.08 0.21 -0.51 4.01 3.78 2vx5A1 GLY 207 HA3 -0.01 0.12 0.48 -0.51 4.01 4.09 2vx5A1 ASN 208 H 0.01 -0.10 -0.26 -0.55 8.53 7.64 2vx5A1 ASN 208 HA -0.07 0.17 0.72 -0.75 4.76 4.83 2vx5A1 ASN 208 HB2 0.02 -0.12 0.03 -0.04 2.88 2.77 2vx5A1 ASN 208 HB3 -0.18 0.11 -0.01 -0.04 2.79 2.67 2vx5A1 ASN 208 HD21 -0.02 0.03 -0.06 -0.04 7.03 6.94 2vx5A1 ASN 208 HD22 -0.05 0.04 -0.01 -0.04 7.74 7.68 2vx5A1 LYS 209 H -0.13 0.15 0.22 -0.55 8.42 8.11 2vx5A1 LYS 209 HA -0.13 0.29 0.87 -0.75 4.32 4.60 2vx5A1 LYS 209 HB2 -0.10 0.00 0.11 -0.04 1.87 1.84 2vx5A1 LYS 209 HB3 -0.08 -0.04 0.13 -0.04 1.79 1.75 2vx5A1 LYS 209 HG2 -0.60 -0.03 -0.10 -0.04 1.46 0.69 2vx5A1 LYS 209 HG3 -0.31 0.14 0.06 -0.04 1.46 1.31 2vx5A1 LYS 209 HD2 -0.23 0.02 -0.01 -0.04 1.69 1.43 2vx5A1 LYS 209 HD3 -0.13 -0.01 -0.03 -0.04 1.68 1.47 2vx5A1 LYS 209 HE2 -0.03 -0.01 0.02 -0.04 2.99 2.93 2vx5A1 LYS 209 HE3 0.08 -0.02 -0.01 -0.04 2.99 3.00 2vx5A1 HIS 210 H -0.10 0.78 0.44 -0.55 8.41 8.98 2vx5A1 HIS 210 HA 0.01 0.10 0.90 -0.75 4.63 4.89 2vx5A1 HIS 210 HB2 -0.06 -0.01 0.04 -0.04 3.26 3.19 2vx5A1 HIS 210 HB3 0.01 0.05 0.00 -0.04 3.20 3.22 2vx5A1 HIS 210 HD2 -0.04 0.05 -0.16 -0.04 6.97 6.78 2vx5A1 HIS 210 HE1 0.02 -0.02 -0.03 -0.04 7.75 7.67 2vx5A1 TYR 211 H 0.19 0.16 0.16 -0.55 8.29 8.25 2vx5A1 TYR 211 HA -0.10 0.32 0.86 -0.75 4.56 4.88 2vx5A1 TYR 211 HB2 -0.11 -0.13 -0.10 -0.04 3.06 2.68 2vx5A1 TYR 211 HB3 -0.15 0.18 -0.05 -0.04 2.98 2.91 2vx5A1 TYR 211 HD2 -0.12 0.03 -0.14 -0.04 7.15 6.88 2vx5A1 TYR 211 HE2 -0.13 0.02 -0.17 -0.04 6.85 6.53 2vx5A1 PRO 212 HA -1.49 0.14 0.72 -0.51 4.44 3.30 2vx5A1 PRO 212 HB2 -0.28 -0.02 -0.06 -0.04 2.28 1.88 2vx5A1 PRO 212 HB3 -0.84 0.05 0.07 -0.04 2.02 1.26 2vx5A1 PRO 212 HG2 -0.15 -0.02 0.00 -0.04 2.03 1.82 2vx5A1 PRO 212 HG3 -0.20 0.06 0.03 -0.04 2.03 1.87 2vx5A1 PRO 212 HD2 -0.07 0.02 0.14 -0.04 3.68 3.73 2vx5A1 PRO 212 HD3 -0.11 0.39 0.16 -0.04 3.65 4.04 2vx5A1 PRO 213 HA -0.05 0.20 0.68 -0.51 4.44 4.75 2vx5A1 PRO 213 HB2 0.17 -0.01 -0.04 -0.04 2.28 2.36 2vx5A1 PRO 213 HB3 0.10 -0.03 0.01 -0.04 2.02 2.05 2vx5A1 PRO 213 HG2 0.32 0.16 -0.16 -0.04 2.03 2.31 2vx5A1 PRO 213 HG3 0.06 -0.13 -0.20 -0.04 2.03 1.73 2vx5A1 PRO 213 HD2 -0.60 0.13 0.20 -0.04 3.68 3.37 2vx5A1 PRO 213 HD3 -0.43 0.23 0.24 -0.04 3.65 3.65 2vx5A1 ILE 214 H -0.01 0.66 0.36 -0.55 8.25 8.71 2vx5A1 ILE 214 HA 0.08 0.28 0.86 -0.75 4.18 4.65 2vx5A1 ILE 214 HB 0.05 -0.04 0.06 -0.04 1.89 1.92 2vx5A1 ILE 214 HG12 0.10 -0.02 -0.20 -0.04 1.49 1.33 2vx5A1 ILE 214 HG13 -0.00 0.24 -0.51 -0.04 1.21 0.90 2vx5A1 ILE 214 HG23 0.18 -0.06 -0.41 -0.04 0.93 0.60 2vx5A1 ILE 214 HD13 0.14 -0.03 -0.12 -0.04 0.88 0.83 2vx5A1 ILE 215 H 0.10 0.74 0.29 -0.55 8.25 8.83 2vx5A1 ILE 215 HA 0.10 0.00 0.93 -0.75 4.18 4.45 2vx5A1 ILE 215 HB 0.10 0.00 0.19 -0.04 1.89 2.14 2vx5A1 ILE 215 HG12 0.16 0.00 -0.09 -0.04 1.49 1.52 2vx5A1 ILE 215 HG13 0.10 0.00 -0.05 -0.04 1.21 1.22 2vx5A1 ILE 215 HG23 0.24 0.01 -0.21 -0.04 0.93 0.93 2vx5A1 ILE 215 HD13 0.04 -0.01 -0.16 -0.04 0.88 0.71 2vx5A1 PHE 216 H 0.09 0.66 0.29 -0.55 8.34 8.82 2vx5A1 PHE 216 HA -0.11 0.09 0.68 -0.75 4.62 4.52 2vx5A1 PHE 216 HB2 -0.19 0.03 -0.01 -0.04 3.15 2.94 2vx5A1 PHE 216 HB3 -0.37 0.00 0.11 -0.04 3.06 2.76 2vx5A1 PHE 216 HD2 -0.31 0.01 -0.08 -0.04 7.28 6.86 2vx5A1 PHE 216 HE2 -0.48 -0.02 -0.11 -0.04 7.38 6.73 2vx5A1 PHE 216 HZ -0.04 -0.03 -0.07 -0.04 7.32 7.13 2vx5A1 ARG 217 H -0.39 0.63 0.27 -0.55 8.46 8.43 2vx5A1 ARG 217 HA -0.02 0.39 0.94 -0.75 4.34 4.89 2vx5A1 ARG 217 HB2 0.06 -0.01 -0.19 -0.04 1.90 1.72 2vx5A1 ARG 217 HB3 -0.06 -0.08 0.10 -0.04 1.80 1.72 2vx5A1 ARG 217 HG2 0.05 -0.10 -0.11 -0.04 1.67 1.47 2vx5A1 ARG 217 HG3 0.17 0.18 -0.21 -0.04 1.67 1.78 2vx5A1 ARG 217 HD2 0.16 -0.07 -0.22 -0.04 3.22 3.04 2vx5A1 ARG 217 HD3 0.18 0.03 -0.19 -0.04 3.22 3.20 2vx5A1 PRO 218 HA -0.77 -0.06 0.64 -0.51 4.44 3.74 2vx5A1 PRO 218 HB2 -1.79 0.03 0.01 -0.04 2.28 0.49 2vx5A1 PRO 218 HB3 -1.32 -0.01 0.02 -0.04 2.02 0.67 2vx5A1 PRO 218 HG2 -1.12 0.07 -0.04 -0.04 2.03 0.90 2vx5A1 PRO 218 HG3 -0.75 0.06 -0.03 -0.04 2.03 1.27 2vx5A1 PRO 218 HD2 -0.26 0.29 0.22 -0.04 3.68 3.90 2vx5A1 PRO 218 HD3 -0.92 0.08 -0.36 -0.04 3.65 2.41 2vx5A1 TRP 219 H -1.20 0.10 0.20 -0.55 7.97 6.53 2vx5A1 TRP 219 HA -1.71 -0.02 0.34 -0.75 4.62 2.48 2vx5A1 TRP 219 HB2 0.04 0.16 -0.10 -0.04 3.23 3.28 2vx5A1 TRP 219 HB3 -0.32 0.02 0.11 -0.04 3.23 3.00 2vx5A1 TRP 219 HD1 -0.63 0.08 -0.14 -0.04 7.22 6.49 2vx5A1 TRP 219 HE1 -0.36 0.07 -0.05 -0.04 10.20 9.82 2vx5A1 TRP 219 HE3 -2.43 -0.02 0.07 -0.04 7.59 5.17 2vx5A1 TRP 219 HZ2 -0.25 0.05 -0.02 -0.04 7.44 7.18 2vx5A1 TRP 219 HZ3 -0.86 -0.01 0.01 -0.04 7.13 6.23 2vx5A1 TRP 219 HH2 -0.12 0.02 -0.02 -0.04 7.19 7.02 2vx5A1 HIS 220 H 0.38 -0.05 -0.15 -0.55 8.41 8.04 2vx5A1 HIS 220 HA 0.28 0.14 0.33 -0.75 4.63 4.62 2vx5A1 HIS 220 HB2 0.18 0.04 0.03 -0.04 3.26 3.47 2vx5A1 HIS 220 HB3 0.09 0.15 -0.12 -0.04 3.20 3.27 2vx5A1 HIS 220 HD2 0.19 0.00 -0.14 -0.04 6.97 6.97 2vx5A1 HIS 220 HE1 -1.16 -0.08 -0.13 -0.04 7.75 6.33 2vx5A1 GLU 221 H 0.24 0.67 0.19 -0.55 8.60 9.15 2vx5A1 GLU 221 HA -0.01 -0.13 0.43 -0.75 4.29 3.83 2vx5A1 GLU 221 HB2 0.25 0.16 -0.22 -0.04 2.09 2.24 2vx5A1 GLU 221 HB3 0.22 -0.10 0.18 -0.04 1.99 2.24 2vx5A1 GLU 221 HG2 0.27 -0.03 -0.03 -0.04 2.34 2.51 2vx5A1 GLU 221 HG3 0.36 0.04 -0.14 -0.04 2.34 2.56 2vx5A1 HIS 222 H 0.24 0.18 -0.20 -0.55 8.41 8.08 2vx5A1 HIS 222 HA -0.09 0.09 0.18 -0.75 4.63 4.06 2vx5A1 HIS 222 HB2 -0.60 0.08 0.06 -0.04 3.26 2.77 2vx5A1 HIS 222 HB3 0.13 0.21 -0.04 -0.04 3.20 3.47 2vx5A1 HIS 222 HD2 -0.64 -0.07 -0.16 -0.04 6.97 6.05 2vx5A1 HIS 222 HE1 -0.92 -0.03 -0.05 -0.04 7.75 6.71 2vx5A1 ASN 223 H -0.70 -0.12 -0.29 -0.55 8.53 6.87 2vx5A1 ASN 223 HA -0.49 0.17 0.77 -0.75 4.76 4.45 2vx5A1 ASN 223 HB2 -0.45 0.09 0.16 -0.04 2.88 2.63 2vx5A1 ASN 223 HB3 -0.51 0.14 0.09 -0.04 2.79 2.47 2vx5A1 ASN 223 HD21 -0.23 0.27 -0.10 -0.04 7.03 6.94 2vx5A1 ASN 223 HD22 -0.29 0.18 -0.18 -0.04 7.74 7.41 2vx5A1 GLY 224 H -0.75 0.23 -0.20 -0.55 8.43 7.16 2vx5A1 GLY 224 HA2 -0.86 0.15 0.74 -0.51 4.01 3.52 2vx5A1 GLY 224 HA3 -2.39 -0.06 0.36 -0.51 4.01 1.41 2vx5A1 ASP 225 H -0.70 0.09 0.12 -0.55 8.40 7.36 2vx5A1 ASP 225 HA -0.39 0.35 0.79 -0.75 4.63 4.62 2vx5A1 ASP 225 HB2 -0.23 0.10 0.15 -0.04 2.71 2.69 2vx5A1 ASP 225 HB3 -0.29 0.01 -0.05 -0.04 2.70 2.33 2vx5A1 TRP 226 H -1.22 -0.01 -0.13 -0.55 7.97 6.05 2vx5A1 TRP 226 HA -0.09 0.25 0.59 -0.75 4.62 4.60 2vx5A1 TRP 226 HB2 -0.18 0.01 -0.00 -0.04 3.23 3.01 2vx5A1 TRP 226 HB3 -0.16 0.01 0.01 -0.04 3.23 3.05 2vx5A1 TRP 226 HD1 -2.52 0.01 -0.21 -0.04 7.22 4.46 2vx5A1 TRP 226 HE1 -0.73 -0.01 -0.05 -0.04 10.20 9.36 2vx5A1 TRP 226 HE3 -0.19 0.07 -0.00 -0.04 7.59 7.43 2vx5A1 TRP 226 HZ2 -0.19 -0.06 0.04 -0.04 7.44 7.18 2vx5A1 TRP 226 HZ3 -0.22 0.09 0.01 -0.04 7.13 6.96 2vx5A1 TRP 226 HH2 -0.22 -0.05 -0.02 -0.04 7.19 6.86 2vx5A1 PHE 227 H -0.86 0.03 -0.11 -0.55 8.34 6.84 2vx5A1 PHE 227 HA -0.74 0.44 0.84 -0.75 4.62 4.41 2vx5A1 PHE 227 HB2 -1.76 0.02 -0.08 -0.04 3.15 1.29 2vx5A1 PHE 227 HB3 -3.01 -0.07 0.03 -0.04 3.06 -0.03 2vx5A1 PHE 227 HD2 -0.92 0.21 -0.22 -0.04 7.28 6.32 2vx5A1 PHE 227 HE2 -0.94 -0.02 -0.17 -0.04 7.38 6.21 2vx5A1 PHE 227 HZ 0.06 -0.04 -0.11 -0.04 7.32 7.18 2vx5A1 TRP 228 H -0.56 0.42 0.14 -0.55 7.97 7.43 2vx5A1 TRP 228 HA -0.21 0.16 0.25 -0.75 4.62 4.07 2vx5A1 TRP 228 HB2 0.01 -0.02 0.01 -0.04 3.23 3.19 2vx5A1 TRP 228 HB3 -0.08 0.35 0.11 -0.04 3.23 3.58 2vx5A1 TRP 228 HD1 0.00 0.16 0.04 -0.04 7.22 7.39 2vx5A1 TRP 228 HE1 0.26 0.18 -0.41 -0.04 10.20 10.18 2vx5A1 TRP 228 HE3 0.19 -0.07 -0.41 -0.04 7.59 7.26 2vx5A1 TRP 228 HZ2 0.41 0.06 -0.20 -0.04 7.44 7.66 2vx5A1 TRP 228 HZ3 0.01 -0.05 -0.15 -0.04 7.13 6.90 2vx5A1 TRP 228 HH2 0.23 0.00 -0.08 -0.04 7.19 7.31 2vx5A1 TRP 229 H -1.07 0.02 -0.38 -0.55 7.97 5.99 2vx5A1 TRP 229 HA 0.12 0.11 0.72 -0.75 4.62 4.82 2vx5A1 TRP 229 HB2 -0.04 0.03 0.13 -0.04 3.23 3.31 2vx5A1 TRP 229 HB3 -0.59 -0.04 0.01 -0.04 3.23 2.57 2vx5A1 TRP 229 HD1 0.17 0.05 -0.30 -0.04 7.22 7.10 2vx5A1 TRP 229 HE1 -0.04 0.50 -0.38 -0.04 10.20 10.24 2vx5A1 TRP 229 HE3 -2.74 0.03 -0.04 -0.04 7.59 4.81 2vx5A1 TRP 229 HZ2 -1.34 -0.04 -0.02 -0.04 7.44 6.00 2vx5A1 TRP 229 HZ3 -0.84 0.23 0.07 -0.04 7.13 6.55 2vx5A1 TRP 229 HH2 -0.93 -0.16 0.13 -0.04 7.19 6.19 2vx5A1 GLY 230 H -0.20 0.43 -0.52 -0.55 8.43 7.58 2vx5A1 GLY 230 HA2 -0.16 0.17 0.56 -0.51 4.01 4.07 2vx5A1 GLY 230 HA3 -0.35 0.05 0.28 -0.51 4.01 3.48 2vx5A1 LYS 231 H -0.32 0.46 0.17 -0.55 8.42 8.18 2vx5A1 LYS 231 HA -0.11 -0.01 0.50 -0.75 4.32 3.94 2vx5A1 LYS 231 HB2 -0.40 0.08 0.18 -0.04 1.87 1.68 2vx5A1 LYS 231 HB3 -0.39 0.00 -0.07 -0.04 1.79 1.28 2vx5A1 LYS 231 HG2 -0.27 -0.03 -0.05 -0.04 1.46 1.06 2vx5A1 LYS 231 HG3 -0.33 -0.06 0.09 -0.04 1.46 1.12 2vx5A1 LYS 231 HD2 -0.43 0.06 0.02 -0.04 1.69 1.30 2vx5A1 LYS 231 HD3 -0.41 -0.06 0.03 -0.04 1.68 1.20 2vx5A1 LYS 231 HE2 -1.92 -0.08 0.07 -0.04 2.99 1.03 2vx5A1 LYS 231 HE3 -0.91 0.07 0.16 -0.04 2.99 2.27 2vx5A1 GLY 232 H -0.16 0.13 0.19 -0.55 8.43 8.04 2vx5A1 GLY 232 HA2 -0.20 -0.04 0.35 -0.51 4.01 3.61 2vx5A1 GLY 232 HA3 -0.46 0.17 0.68 -0.51 4.01 3.89 2vx5A1 HIS 233 H -0.19 0.43 -0.15 -0.55 8.41 7.96 2vx5A1 HIS 233 HA 0.02 0.14 0.91 -0.75 4.63 4.95 2vx5A1 HIS 233 HB2 0.03 0.12 -0.12 -0.04 3.26 3.26 2vx5A1 HIS 233 HB3 0.09 -0.01 0.08 -0.04 3.20 3.32 2vx5A1 HIS 233 HD2 -0.15 0.08 -0.25 -0.04 6.97 6.61 2vx5A1 HIS 233 HE1 -0.01 -0.09 -0.06 -0.04 7.75 7.55 2vx5A1 ALA 234 H 0.05 0.24 0.14 -0.55 8.40 8.28 2vx5A1 ALA 234 HA 0.11 -0.01 0.67 -0.75 4.34 4.35 2vx5A1 ALA 234 HB3 0.19 0.04 -0.06 -0.04 1.41 1.55 2vx5A1 SER 235 H 0.06 0.09 0.11 -0.55 8.46 8.17 2vx5A1 SER 235 HA 0.04 0.15 0.62 -0.75 4.49 4.55 2vx5A1 SER 235 HB2 0.02 0.02 0.16 -0.04 3.95 4.11 2vx5A1 SER 235 HB3 0.01 0.12 0.13 -0.04 3.93 4.16 2vx5A1 GLU 236 H 0.04 0.20 0.20 -0.55 8.60 8.49 2vx5A1 GLU 236 HA -0.11 0.18 0.43 -0.75 4.29 4.04 2vx5A1 GLU 236 HB2 -0.15 0.06 0.18 -0.04 2.09 2.13 2vx5A1 GLU 236 HB3 -0.10 -0.01 0.15 -0.04 1.99 1.98 2vx5A1 GLU 236 HG2 -0.26 0.04 -0.07 -0.04 2.34 2.00 2vx5A1 GLU 236 HG3 -0.92 0.03 0.11 -0.04 2.34 1.53 2vx5A1 GLN 237 H -0.01 0.07 -0.10 -0.55 8.47 7.88 2vx5A1 GLN 237 HA -0.04 0.16 0.37 -0.75 4.36 4.10 2vx5A1 GLN 237 HB2 -0.00 -0.05 0.07 -0.04 2.15 2.13 2vx5A1 GLN 237 HB3 -0.02 0.08 0.00 -0.04 2.02 2.05 2vx5A1 GLN 237 HG2 -0.02 -0.05 0.05 -0.04 2.40 2.33 2vx5A1 GLN 237 HG3 -0.02 0.07 0.02 -0.04 2.39 2.43 2vx5A1 GLN 237 HE21 -0.04 0.08 -0.00 -0.04 6.97 6.95 2vx5A1 GLN 237 HE22 -0.03 0.00 0.03 -0.04 7.69 7.65 2vx5A1 ASP 238 H 0.03 0.00 -0.35 -0.55 8.40 7.54 2vx5A1 ASP 238 HA -0.01 0.12 0.42 -0.75 4.63 4.40 2vx5A1 ASP 238 HB2 0.08 -0.03 0.09 -0.04 2.71 2.81 2vx5A1 ASP 238 HB3 0.05 0.00 -0.10 -0.04 2.70 2.62 2vx5A1 TYR 239 H 0.12 0.52 -0.21 -0.55 8.29 8.17 2vx5A1 TYR 239 HA -0.09 -0.00 0.46 -0.75 4.56 4.17 2vx5A1 TYR 239 HB2 0.03 0.06 0.06 -0.04 3.06 3.17 2vx5A1 TYR 239 HB3 -0.06 0.09 0.16 -0.04 2.98 3.13 2vx5A1 TYR 239 HD2 -0.03 0.08 -0.03 -0.04 7.15 7.13 2vx5A1 TYR 239 HE2 -0.12 0.05 0.02 -0.04 6.85 6.76 2vx5A1 ILE 240 H 0.02 0.45 -0.18 -0.55 8.25 8.00 2vx5A1 ILE 240 HA -0.14 0.08 0.39 -0.75 4.18 3.76 2vx5A1 ILE 240 HB -0.07 0.04 0.15 -0.04 1.89 1.97 2vx5A1 ILE 240 HG12 -0.12 0.09 -0.40 -0.04 1.49 1.02 2vx5A1 ILE 240 HG13 0.02 -0.00 -0.01 -0.04 1.21 1.17 2vx5A1 ILE 240 HG23 -0.17 -0.01 -0.07 -0.04 0.93 0.64 2vx5A1 ILE 240 HD13 -0.09 -0.05 -0.11 -0.04 0.88 0.58 2vx5A1 ALA 241 H -0.09 0.42 -0.21 -0.55 8.40 7.97 2vx5A1 ALA 241 HA -0.08 0.03 0.43 -0.75 4.34 3.97 2vx5A1 ALA 241 HB3 -0.08 0.02 0.12 -0.04 1.41 1.43 2vx5A1 LEU 242 H -0.22 0.49 -0.24 -0.55 8.37 7.86 2vx5A1 LEU 242 HA -0.17 -0.00 0.43 -0.75 4.35 3.85 2vx5A1 LEU 242 HB2 -0.36 -0.01 0.12 -0.04 1.64 1.35 2vx5A1 LEU 242 HB3 -0.63 0.19 0.23 -0.04 1.64 1.39 2vx5A1 LEU 242 HG -1.41 -0.00 -0.20 -0.04 1.64 -0.02 2vx5A1 LEU 242 HD13 -0.46 -0.02 -0.01 -0.04 0.93 0.40 2vx5A1 LEU 242 HD23 -1.56 -0.02 0.00 -0.04 0.89 -0.73 2vx5A1 TRP 243 H -0.29 0.62 -0.05 -0.55 7.97 7.71 2vx5A1 TRP 243 HA -0.12 -0.03 0.41 -0.75 4.62 4.13 2vx5A1 TRP 243 HB2 -0.57 0.03 0.13 -0.04 3.23 2.78 2vx5A1 TRP 243 HB3 -0.37 0.10 0.19 -0.04 3.23 3.11 2vx5A1 TRP 243 HD1 -0.26 0.00 -0.37 -0.04 7.22 6.55 2vx5A1 TRP 243 HE1 -0.00 0.50 0.06 -0.04 10.20 10.71 2vx5A1 TRP 243 HE3 0.01 -0.00 -0.01 -0.04 7.59 7.54 2vx5A1 TRP 243 HZ2 0.21 -0.03 -0.15 -0.04 7.44 7.44 2vx5A1 TRP 243 HZ3 0.17 0.17 -0.00 -0.04 7.13 7.43 2vx5A1 TRP 243 HH2 0.20 0.25 -0.13 -0.04 7.19 7.47 2vx5A1 ARG 244 H -0.08 0.69 -0.04 -0.55 8.46 8.49 2vx5A1 ARG 244 HA -0.31 0.03 0.35 -0.75 4.34 3.66 2vx5A1 ARG 244 HB2 -0.14 0.05 0.16 -0.04 1.90 1.94 2vx5A1 ARG 244 HB3 -0.24 -0.05 0.05 -0.04 1.80 1.52 2vx5A1 ARG 244 HG2 -1.86 -0.02 0.04 -0.04 1.67 -0.20 2vx5A1 ARG 244 HG3 -0.46 0.16 0.14 -0.04 1.67 1.47 2vx5A1 ARG 244 HD2 -0.20 -0.06 -0.04 -0.04 3.22 2.88 2vx5A1 ARG 244 HD3 -0.29 -0.05 0.01 -0.04 3.22 2.86 2vx5A1 PHE 245 H 0.11 0.59 -0.21 -0.55 8.34 8.28 2vx5A1 PHE 245 HA 0.17 0.00 0.46 -0.75 4.62 4.50 2vx5A1 PHE 245 HB2 0.02 0.03 0.17 -0.04 3.15 3.33 2vx5A1 PHE 245 HB3 -0.01 0.10 0.15 -0.04 3.06 3.26 2vx5A1 PHE 245 HD2 0.07 0.02 -0.07 -0.04 7.28 7.26 2vx5A1 PHE 245 HE2 -0.11 -0.00 -0.07 -0.04 7.38 7.16 2vx5A1 PHE 245 HZ -0.22 0.01 -0.02 -0.04 7.32 7.05 2vx5A1 THR 246 H 0.04 0.53 -0.20 -0.55 8.28 8.10 2vx5A1 THR 246 HA 0.06 -0.03 0.40 -0.75 4.39 4.07 2vx5A1 THR 246 HB -0.17 0.20 0.21 -0.04 4.32 4.52 2vx5A1 THR 246 HG23 0.14 -0.04 -0.05 -0.04 1.22 1.23 2vx5A1 VAL 247 H -0.17 0.54 -0.13 -0.55 8.24 7.93 2vx5A1 VAL 247 HA -0.22 -0.02 0.43 -0.75 4.13 3.57 2vx5A1 VAL 247 HB -0.04 0.11 0.17 -0.04 2.12 2.32 2vx5A1 VAL 247 HG13 -0.38 -0.00 -0.08 -0.04 0.97 0.47 2vx5A1 VAL 247 HG23 -0.43 0.03 0.06 -0.04 0.95 0.57 2vx5A1 HIS 248 H -0.13 0.67 0.01 -0.55 8.41 8.41 2vx5A1 HIS 248 HA -0.04 0.02 0.40 -0.75 4.63 4.26 2vx5A1 HIS 248 HB2 -0.10 0.07 0.20 -0.04 3.26 3.39 2vx5A1 HIS 248 HB3 -0.03 -0.05 0.02 -0.04 3.20 3.09 2vx5A1 HIS 248 HD2 0.12 -0.05 -0.13 -0.04 6.97 6.86 2vx5A1 HIS 248 HE1 0.06 0.01 -0.00 -0.04 7.75 7.77 2vx5A1 TYR 249 H -0.22 0.74 -0.20 -0.55 8.29 8.05 2vx5A1 TYR 249 HA -0.21 -0.01 0.38 -0.75 4.56 3.96 2vx5A1 TYR 249 HB2 -1.22 0.08 0.12 -0.04 3.06 2.00 2vx5A1 TYR 249 HB3 -0.28 0.04 0.13 -0.04 2.98 2.83 2vx5A1 TYR 249 HD2 -0.01 -0.00 -0.05 -0.04 7.15 7.05 2vx5A1 TYR 249 HE2 0.09 -0.00 -0.05 -0.04 6.85 6.85 2vx5A1 LEU 250 H 0.03 0.59 -0.04 -0.55 8.37 8.40 2vx5A1 LEU 250 HA -0.07 0.03 0.42 -0.75 4.35 3.97 2vx5A1 LEU 250 HB2 0.15 0.09 0.15 -0.04 1.64 1.99 2vx5A1 LEU 250 HB3 0.03 -0.06 -0.01 -0.04 1.64 1.56 2vx5A1 LEU 250 HG 0.18 0.09 0.09 -0.04 1.64 1.97 2vx5A1 LEU 250 HD13 0.01 -0.03 -0.04 -0.04 0.93 0.83 2vx5A1 LEU 250 HD23 0.17 -0.01 -0.05 -0.04 0.89 0.95 2vx5A1 ARG 251 H 0.00 0.68 0.03 -0.55 8.46 8.63 2vx5A1 ARG 251 HA 0.01 0.19 0.46 -0.75 4.34 4.24 2vx5A1 ARG 251 HB2 0.05 -0.09 0.09 -0.04 1.90 1.91 2vx5A1 ARG 251 HB3 -0.03 0.08 0.08 -0.04 1.80 1.89 2vx5A1 ARG 251 HG2 -0.00 0.01 -0.12 -0.04 1.67 1.52 2vx5A1 ARG 251 HG3 0.05 -0.02 0.03 -0.04 1.67 1.69 2vx5A1 ARG 251 HD2 -0.02 -0.04 -0.03 -0.04 3.22 3.09 2vx5A1 ARG 251 HD3 -0.04 -0.06 -0.16 -0.04 3.22 2.92 2vx5A1 ASP 252 H -0.02 0.41 -0.05 -0.55 8.40 8.19 2vx5A1 ASP 252 HA -0.02 0.17 0.62 -0.75 4.63 4.64 2vx5A1 ASP 252 HB2 0.06 0.14 0.21 -0.04 2.71 3.07 2vx5A1 ASP 252 HB3 0.02 -0.04 0.04 -0.04 2.70 2.68 2vx5A1 GLU 253 H -0.10 0.41 0.20 -0.55 8.60 8.56 2vx5A1 GLU 253 HA -0.08 0.08 0.57 -0.75 4.29 4.11 2vx5A1 GLU 253 HB2 -0.40 0.12 0.29 -0.04 2.09 2.06 2vx5A1 GLU 253 HB3 -0.20 -0.04 0.05 -0.04 1.99 1.76 2vx5A1 GLU 253 HG2 -0.00 0.00 -0.02 -0.04 2.34 2.28 2vx5A1 GLU 253 HG3 -0.00 0.03 -0.06 -0.04 2.34 2.26 2vx5A1 LYS 254 H -0.26 0.47 0.06 -0.55 8.42 8.14 2vx5A1 LYS 254 HA -0.18 0.10 0.50 -0.75 4.32 3.99 2vx5A1 LYS 254 HB2 -0.23 0.07 0.16 -0.04 1.87 1.83 2vx5A1 LYS 254 HB3 -0.18 -0.06 0.08 -0.04 1.79 1.58 2vx5A1 LYS 254 HG2 -0.86 0.04 -0.02 -0.04 1.46 0.58 2vx5A1 LYS 254 HG3 -0.36 -0.09 -0.06 -0.04 1.46 0.90 2vx5A1 LYS 254 HD2 -0.15 -0.01 -0.00 -0.04 1.69 1.48 2vx5A1 LYS 254 HD3 -0.24 0.09 -0.13 -0.04 1.68 1.36 2vx5A1 LYS 254 HE2 -0.31 -0.02 -0.06 -0.04 2.99 2.56 2vx5A1 LYS 254 HE3 -0.04 -0.05 -0.04 -0.04 2.99 2.81 2vx5A1 LYS 255 H -0.11 0.01 -0.64 -0.55 8.42 7.12 2vx5A1 LYS 255 HA -0.07 0.35 0.20 -0.75 4.32 4.05 2vx5A1 LYS 255 HB2 -0.08 0.09 -0.21 -0.04 1.87 1.64 2vx5A1 LYS 255 HB3 -0.06 -0.08 0.10 -0.04 1.79 1.70 2vx5A1 LYS 255 HG2 -0.05 0.10 -0.08 -0.04 1.46 1.39 2vx5A1 LYS 255 HG3 -0.07 0.09 -0.50 -0.04 1.46 0.94 2vx5A1 LYS 255 HD2 -0.05 -0.05 -0.07 -0.04 1.69 1.48 2vx5A1 LYS 255 HD3 -0.04 -0.06 -0.02 -0.04 1.68 1.52 2vx5A1 LYS 255 HE2 -0.04 0.02 -0.02 -0.04 2.99 2.92 2vx5A1 LYS 255 HE3 -0.03 -0.10 -0.00 -0.04 2.99 2.82 2vx5A1 LEU 256 H -0.12 0.46 -0.12 -0.55 8.37 8.05 2vx5A1 LEU 256 HA -0.24 0.06 0.65 -0.75 4.35 4.07 2vx5A1 LEU 256 HB2 -0.12 0.08 -0.00 -0.04 1.64 1.56 2vx5A1 LEU 256 HB3 -0.21 -0.19 -0.10 -0.04 1.64 1.11 2vx5A1 LEU 256 HG -0.33 0.01 -0.00 -0.04 1.64 1.27 2vx5A1 LEU 256 HD13 -0.18 0.05 -0.10 -0.04 0.93 0.65 2vx5A1 LEU 256 HD23 -0.32 -0.03 -0.08 -0.04 0.89 0.42 2vx5A1 ARG 257 H -0.26 0.13 0.17 -0.55 8.46 7.94 2vx5A1 ARG 257 HA -0.06 0.22 0.77 -0.75 4.34 4.51 2vx5A1 ARG 257 HB2 -0.11 -0.01 0.07 -0.04 1.90 1.81 2vx5A1 ARG 257 HB3 -0.05 -0.02 0.14 -0.04 1.80 1.83 2vx5A1 ARG 257 HG2 -0.08 0.20 -0.43 -0.04 1.67 1.31 2vx5A1 ARG 257 HG3 -0.06 0.01 -0.04 -0.04 1.67 1.55 2vx5A1 ARG 257 HD2 -0.02 0.25 -0.14 -0.04 3.22 3.26 2vx5A1 ARG 257 HD3 -0.03 -0.12 -0.23 -0.04 3.22 2.80 2vx5A1 ASN 258 H -0.23 0.10 -0.03 -0.55 8.53 7.82 2vx5A1 ASN 258 HA -0.07 0.16 0.90 -0.75 4.76 4.99 2vx5A1 ASN 258 HB2 -0.10 0.10 -0.01 -0.04 2.88 2.82 2vx5A1 ASN 258 HB3 -0.18 -0.02 -0.09 -0.04 2.79 2.46 2vx5A1 ASN 258 HD21 -0.20 -0.03 -0.06 -0.04 7.03 6.69 2vx5A1 ASN 258 HD22 -0.11 0.49 0.02 -0.04 7.74 8.10 2vx5A1 LEU 259 H -0.10 0.16 -0.25 -0.55 8.37 7.64 2vx5A1 LEU 259 HA -0.11 0.32 1.09 -0.75 4.35 4.89 2vx5A1 LEU 259 HB2 -0.32 0.02 -0.07 -0.04 1.64 1.23 2vx5A1 LEU 259 HB3 -0.57 -0.00 -0.06 -0.04 1.64 0.98 2vx5A1 LEU 259 HG -0.18 -0.11 -0.21 -0.04 1.64 1.10 2vx5A1 LEU 259 HD13 -0.25 0.01 -0.12 -0.04 0.93 0.53 2vx5A1 LEU 259 HD23 -0.08 0.03 -0.21 -0.04 0.89 0.59 2vx5A1 ILE 260 H -0.07 0.69 0.41 -0.55 8.25 8.73 2vx5A1 ILE 260 HA 0.01 0.11 0.73 -0.75 4.18 4.28 2vx5A1 ILE 260 HB 0.10 -0.09 0.08 -0.04 1.89 1.94 2vx5A1 ILE 260 HG12 -0.02 0.07 -0.10 -0.04 1.49 1.40 2vx5A1 ILE 260 HG13 0.03 -0.06 -0.39 -0.04 1.21 0.76 2vx5A1 ILE 260 HG23 0.13 0.00 -0.16 -0.04 0.93 0.86 2vx5A1 ILE 260 HD13 0.19 0.04 -0.12 -0.04 0.88 0.95 2vx5A1 TYR 261 H 0.32 0.15 0.12 -0.55 8.29 8.33 2vx5A1 TYR 261 HA 0.23 0.30 0.76 -0.75 4.56 5.10 2vx5A1 TYR 261 HB2 0.25 -0.09 0.11 -0.04 3.06 3.28 2vx5A1 TYR 261 HB3 0.38 0.13 0.04 -0.04 2.98 3.49 2vx5A1 TYR 261 HD2 0.07 -0.01 -0.06 -0.04 7.15 7.10 2vx5A1 TYR 261 HE2 0.04 0.03 -0.12 -0.04 6.85 6.76 2vx5A1 ALA 262 H 0.29 0.80 0.39 -0.55 8.40 9.34 2vx5A1 ALA 262 HA 0.38 0.09 1.07 -0.75 4.34 5.13 2vx5A1 ALA 262 HB3 0.26 -0.01 -0.14 -0.04 1.41 1.48 2vx5A1 TYR 263 H 0.45 0.63 0.38 -0.55 8.29 9.20 2vx5A1 TYR 263 HA 0.28 0.13 0.70 -0.75 4.56 4.92 2vx5A1 TYR 263 HB2 -0.15 0.04 0.05 -0.04 3.06 2.96 2vx5A1 TYR 263 HB3 0.17 0.04 0.25 -0.04 2.98 3.40 2vx5A1 TYR 263 HD2 -0.46 -0.00 -0.02 -0.04 7.15 6.63 2vx5A1 TYR 263 HE2 -0.61 0.13 -0.09 -0.04 6.85 6.23 2vx5A1 SER 264 H -0.13 0.16 0.02 -0.55 8.46 7.96 2vx5A1 SER 264 HA 0.04 0.35 0.58 -0.75 4.49 4.71 2vx5A1 SER 264 HB2 0.15 -0.10 -0.14 -0.04 3.95 3.83 2vx5A1 SER 264 HB3 0.17 0.08 -0.41 -0.04 3.93 3.73 2vx5A1 PRO 265 HA -0.26 -0.16 0.63 -0.51 4.44 4.14 2vx5A1 PRO 265 HB2 -0.22 -0.01 -0.11 -0.04 2.28 1.90 2vx5A1 PRO 265 HB3 -0.42 0.09 0.11 -0.04 2.02 1.76 2vx5A1 PRO 265 HG2 -1.25 0.14 0.11 -0.04 2.03 0.99 2vx5A1 PRO 265 HG3 -0.69 0.17 0.10 -0.04 2.03 1.57 2vx5A1 PRO 265 HD2 -0.18 0.38 0.12 -0.04 3.68 3.96 2vx5A1 PRO 265 HD3 -1.08 0.08 -0.10 -0.04 3.65 2.50 2vx5A1 ASP 266 H -0.15 0.08 0.17 -0.55 8.40 7.95 2vx5A1 ASP 266 HA 0.10 0.25 1.04 -0.75 4.63 5.28 2vx5A1 ASP 266 HB2 0.23 0.01 0.16 -0.04 2.71 3.07 2vx5A1 ASP 266 HB3 0.12 -0.00 0.10 -0.04 2.70 2.88 2vx5A1 ARG 267 H 0.10 0.75 0.35 -0.55 8.46 9.11 2vx5A1 ARG 267 HA 0.03 0.14 0.31 -0.75 4.34 4.06 2vx5A1 ARG 267 HB2 0.18 0.10 0.06 -0.04 1.90 2.20 2vx5A1 ARG 267 HB3 0.16 -0.14 0.22 -0.04 1.80 1.99 2vx5A1 ARG 267 HG2 0.20 0.04 0.07 -0.04 1.67 1.94 2vx5A1 ARG 267 HG3 0.23 0.06 -0.00 -0.04 1.67 1.92 2vx5A1 ARG 267 HD2 0.27 -0.20 -0.06 -0.04 3.22 3.19 2vx5A1 ARG 267 HD3 0.08 0.03 -0.62 -0.04 3.22 2.68 2vx5A1 SER 268 H -0.01 0.04 -0.26 -0.55 8.46 7.68 2vx5A1 SER 268 HA -0.67 0.09 0.25 -0.75 4.49 3.41 2vx5A1 SER 268 HB2 -1.02 0.07 0.09 -0.04 3.95 3.05 2vx5A1 SER 268 HB3 -0.18 -0.15 0.09 -0.04 3.93 3.64 2vx5A1 ARG 269 H -0.14 0.32 -0.60 -0.55 8.46 7.48 2vx5A1 ARG 269 HA -0.23 0.20 0.82 -0.75 4.34 4.37 2vx5A1 ARG 269 HB2 -0.23 -0.05 -0.09 -0.04 1.90 1.49 2vx5A1 ARG 269 HB3 -0.26 0.12 0.14 -0.04 1.80 1.76 2vx5A1 ARG 269 HG2 0.01 -0.18 -0.33 -0.04 1.67 1.14 2vx5A1 ARG 269 HG3 -0.19 -0.07 -0.01 -0.04 1.67 1.35 2vx5A1 ARG 269 HD2 -0.17 0.04 0.03 -0.04 3.22 3.09 2vx5A1 ARG 269 HD3 -0.20 0.15 0.02 -0.04 3.22 3.15 2vx5A1 ILE 270 H -0.16 0.48 -0.20 -0.55 8.25 7.82 2vx5A1 ILE 270 HA -0.17 0.15 0.87 -0.75 4.18 4.27 2vx5A1 ILE 270 HB -0.11 0.05 0.08 -0.04 1.89 1.87 2vx5A1 ILE 270 HG12 -0.25 0.08 -0.27 -0.04 1.49 1.01 2vx5A1 ILE 270 HG13 -0.18 0.05 -0.28 -0.04 1.21 0.76 2vx5A1 ILE 270 HG23 -0.41 -0.02 -0.22 -0.04 0.93 0.24 2vx5A1 ILE 270 HD13 -0.33 -0.02 -0.18 -0.04 0.88 0.31 2vx5A1 ASP 271 H -0.10 0.20 0.03 -0.55 8.40 7.99 2vx5A1 ASP 271 HA -0.03 0.11 0.60 -0.75 4.63 4.55 2vx5A1 ASP 271 HB2 -0.05 0.12 0.06 -0.04 2.71 2.80 2vx5A1 ASP 271 HB3 -0.03 0.02 0.12 -0.04 2.70 2.77 2vx5A1 MET 272 H 0.05 0.25 0.15 -0.55 8.47 8.38 2vx5A1 MET 272 HA 0.21 0.09 0.23 -0.75 4.52 4.30 2vx5A1 MET 272 HB2 0.08 -0.00 0.08 -0.04 2.15 2.27 2vx5A1 MET 272 HB3 0.10 0.04 0.08 -0.04 2.03 2.20 2vx5A1 MET 272 HG2 0.11 0.11 0.07 -0.04 2.63 2.88 2vx5A1 MET 272 HG3 0.13 -0.01 0.03 -0.04 2.56 2.67 2vx5A1 MET 272 HE3 0.06 0.03 -0.01 -0.04 2.10 2.13 2vx5A1 ALA 273 H 0.04 0.04 -0.46 -0.55 8.40 7.48 2vx5A1 ALA 273 HA 0.04 0.19 0.57 -0.75 4.34 4.39 2vx5A1 ALA 273 HB3 0.02 0.02 0.03 -0.04 1.41 1.44 2vx5A1 ASN 274 H 0.06 0.46 -0.47 -0.55 8.53 8.03 2vx5A1 ASN 274 HA 0.06 0.00 0.67 -0.75 4.76 4.73 2vx5A1 ASN 274 HB2 0.01 0.00 0.05 -0.04 2.88 2.90 2vx5A1 ASN 274 HB3 0.02 0.00 0.14 -0.04 2.79 2.91 2vx5A1 ASN 274 HD21 0.01 0.06 -0.14 -0.04 7.03 6.92 2vx5A1 ASN 274 HD22 0.01 -0.09 -0.19 -0.04 7.74 7.42 2vx5A1 PHE 275 H 0.20 0.29 -0.10 -0.55 8.34 8.17 2vx5A1 PHE 275 HA 0.03 0.11 0.17 -0.75 4.62 4.18 2vx5A1 PHE 275 HB2 0.01 0.09 0.05 -0.04 3.15 3.26 2vx5A1 PHE 275 HB3 0.00 0.00 0.06 -0.04 3.06 3.09 2vx5A1 PHE 275 HD2 0.00 -0.01 -0.23 -0.04 7.28 7.00 2vx5A1 PHE 275 HE2 -0.10 0.00 -0.11 -0.04 7.38 7.14 2vx5A1 PHE 275 HZ 0.02 0.04 -0.04 -0.04 7.32 7.30 2vx5A1 GLU 276 H 0.18 0.12 -0.11 -0.55 8.60 8.24 2vx5A1 GLU 276 HA 0.17 0.12 0.25 -0.75 4.29 4.07 2vx5A1 GLU 276 HB2 0.11 0.04 0.06 -0.04 2.09 2.26 2vx5A1 GLU 276 HB3 0.07 -0.03 0.04 -0.04 1.99 2.03 2vx5A1 GLU 276 HG2 0.04 0.01 -0.22 -0.04 2.34 2.12 2vx5A1 GLU 276 HG3 0.05 0.03 -0.00 -0.04 2.34 2.38 2vx5A1 ALA 277 H 0.04 0.06 -0.25 -0.55 8.40 7.70 2vx5A1 ALA 277 HA 0.02 0.10 0.35 -0.75 4.34 4.05 2vx5A1 ALA 277 HB3 0.01 0.03 0.05 -0.04 1.41 1.46 2vx5A1 GLY 278 H -0.05 0.36 -0.20 -0.55 8.43 8.00 2vx5A1 GLY 278 HA2 -0.08 0.05 0.46 -0.51 4.01 3.94 2vx5A1 GLY 278 HA3 -0.14 -0.04 0.35 -0.51 4.01 3.67 2vx5A1 TYR 279 H -0.11 0.58 -0.08 -0.55 8.29 8.12 2vx5A1 TYR 279 HA -0.19 -0.04 0.35 -0.75 4.56 3.92 2vx5A1 TYR 279 HB2 -0.61 -0.03 0.04 -0.04 3.06 2.41 2vx5A1 TYR 279 HB3 -0.10 0.07 0.08 -0.04 2.98 2.99 2vx5A1 TYR 279 HD2 -0.07 -0.03 -0.14 -0.04 7.15 6.87 2vx5A1 TYR 279 HE2 0.13 0.08 0.01 -0.04 6.85 7.03 2vx5A1 LEU 280 H 0.06 0.35 -0.38 -0.55 8.37 7.85 2vx5A1 LEU 280 HA 0.05 0.10 0.40 -0.75 4.35 4.14 2vx5A1 LEU 280 HB2 0.02 0.06 0.07 -0.04 1.64 1.75 2vx5A1 LEU 280 HB3 -0.01 -0.08 0.12 -0.04 1.64 1.63 2vx5A1 LEU 280 HG 0.10 0.05 -0.03 -0.04 1.64 1.72 2vx5A1 LEU 280 HD13 -0.06 -0.02 -0.06 -0.04 0.93 0.75 2vx5A1 LEU 280 HD23 -0.43 0.00 -0.10 -0.04 0.89 0.33 2vx5A1 TYR 281 H 0.09 0.30 -0.45 -0.55 8.29 7.68 2vx5A1 TYR 281 HA -0.01 -0.04 0.59 -0.75 4.56 4.34 2vx5A1 TYR 281 HB2 -0.10 0.02 0.18 -0.04 3.06 3.12 2vx5A1 TYR 281 HB3 -0.17 0.10 0.16 -0.04 2.98 3.02 2vx5A1 TYR 281 HD2 -0.16 -0.01 -0.09 -0.04 7.15 6.85 2vx5A1 TYR 281 HE2 -0.12 0.03 0.00 -0.04 6.85 6.72 2vx5A1 GLY 282 H -0.44 0.09 0.21 -0.55 8.43 7.76 2vx5A1 GLY 282 HA2 -0.21 -0.03 0.30 -0.51 4.01 3.57 2vx5A1 GLY 282 HA3 -0.14 0.05 0.39 -0.51 4.01 3.80 2vx5A1 TYR 283 H 0.07 0.48 -0.40 -0.55 8.29 7.89 2vx5A1 TYR 283 HA -0.55 0.10 0.42 -0.75 4.56 3.77 2vx5A1 TYR 283 HB2 -0.21 0.03 0.04 -0.04 3.06 2.88 2vx5A1 TYR 283 HB3 -0.16 0.01 0.12 -0.04 2.98 2.91 2vx5A1 TYR 283 HD2 -0.88 0.03 -0.09 -0.04 7.15 6.16 2vx5A1 TYR 283 HE2 -0.23 -0.03 -0.12 -0.04 6.85 6.43 2vx5A1 PRO 284 HA -0.35 0.10 0.37 -0.51 4.44 4.05 2vx5A1 PRO 284 HB2 -0.55 0.01 0.01 -0.04 2.28 1.71 2vx5A1 PRO 284 HB3 -0.51 0.01 0.11 -0.04 2.02 1.58 2vx5A1 PRO 284 HG2 -0.99 0.09 -0.09 -0.04 2.03 1.00 2vx5A1 PRO 284 HG3 -2.46 0.03 -0.00 -0.04 2.03 -0.44 2vx5A1 PRO 284 HD2 -1.64 0.03 0.15 -0.04 3.68 2.18 2vx5A1 PRO 284 HD3 -0.87 0.27 0.25 -0.04 3.65 3.26 2vx5A1 GLY 285 H -1.37 0.06 -0.31 -0.55 8.43 6.26 2vx5A1 GLY 285 HA2 0.00 0.02 0.29 -0.51 4.01 3.82 2vx5A1 GLY 285 HA3 0.03 0.22 0.84 -0.51 4.01 4.59 2vx5A1 ASP 286 H 0.12 0.19 0.13 -0.55 8.40 8.29 2vx5A1 ASP 286 HA 0.15 0.10 0.36 -0.75 4.63 4.49 2vx5A1 ASP 286 HB2 0.07 -0.03 0.10 -0.04 2.71 2.81 2vx5A1 ASP 286 HB3 0.08 0.18 0.11 -0.04 2.70 3.03 2vx5A1 ALA 287 H -0.04 0.03 -0.33 -0.55 8.40 7.51 2vx5A1 ALA 287 HA -0.15 0.20 0.52 -0.75 4.34 4.16 2vx5A1 ALA 287 HB3 -0.33 0.01 0.08 -0.04 1.41 1.13 2vx5A1 TYR 288 H -0.02 0.31 -0.65 -0.55 8.29 7.38 2vx5A1 TYR 288 HA -0.07 0.17 0.84 -0.75 4.56 4.75 2vx5A1 TYR 288 HB2 -0.19 0.11 -0.19 -0.04 3.06 2.74 2vx5A1 TYR 288 HB3 0.29 -0.07 0.01 -0.04 2.98 3.16 2vx5A1 TYR 288 HD2 -0.15 -0.04 -0.13 -0.04 7.15 6.79 2vx5A1 TYR 288 HE2 -0.38 -0.01 0.00 -0.04 6.85 6.43 2vx5A1 VAL 289 H 0.06 0.38 -0.04 -0.55 8.24 8.09 2vx5A1 VAL 289 HA 0.35 0.09 0.85 -0.75 4.13 4.67 2vx5A1 VAL 289 HB 0.08 0.03 -0.04 -0.04 2.12 2.16 2vx5A1 VAL 289 HG13 0.28 -0.03 -0.23 -0.04 0.97 0.95 2vx5A1 VAL 289 HG23 -0.39 -0.00 -0.26 -0.04 0.95 0.25 2vx5A1 ASP 290 H 0.32 0.56 0.35 -0.55 8.40 9.09 2vx5A1 ASP 290 HA 0.17 0.32 0.99 -0.75 4.63 5.35 2vx5A1 ASP 290 HB2 0.19 -0.03 0.13 -0.04 2.71 2.96 2vx5A1 ASP 290 HB3 -0.10 0.06 0.02 -0.04 2.70 2.64 2vx5A1 ILE 291 H 0.32 0.46 0.36 -0.55 8.25 8.85 2vx5A1 ILE 291 HA 0.27 0.00 1.04 -0.75 4.18 4.74 2vx5A1 ILE 291 HB 0.31 0.00 -0.02 -0.04 1.89 2.14 2vx5A1 ILE 291 HG12 0.35 0.00 -0.13 -0.04 1.49 1.67 2vx5A1 ILE 291 HG13 0.39 -0.09 -0.45 -0.04 1.21 1.02 2vx5A1 ILE 291 HG23 0.21 0.06 -0.32 -0.04 0.93 0.83 2vx5A1 ILE 291 HD13 0.39 -0.01 -0.21 -0.04 0.88 1.02 2vx5A1 ILE 292 H 0.20 0.74 0.21 -0.55 8.25 8.85 2vx5A1 ILE 292 HA 0.42 0.07 0.70 -0.75 4.18 4.61 2vx5A1 ILE 292 HB 0.11 -0.00 0.03 -0.04 1.89 1.99 2vx5A1 ILE 292 HG12 0.21 -0.02 -0.25 -0.04 1.49 1.38 2vx5A1 ILE 292 HG13 0.11 0.02 -0.17 -0.04 1.21 1.13 2vx5A1 ILE 292 HG23 0.05 -0.01 -0.03 -0.04 0.93 0.90 2vx5A1 ILE 292 HD13 0.27 0.01 -0.12 -0.04 0.88 1.00 2vx5A1 GLY 293 H 0.37 0.52 0.29 -0.55 8.43 9.07 2vx5A1 GLY 293 HA2 0.12 0.25 0.82 -0.51 4.01 4.69 2vx5A1 GLY 293 HA3 0.19 -0.06 0.32 -0.51 4.01 3.95 2vx5A1 LEU 294 H 0.13 0.05 0.28 -0.55 8.37 8.28 2vx5A1 LEU 294 HA 0.19 0.21 0.65 -0.75 4.35 4.64 2vx5A1 LEU 294 HB2 0.25 0.18 -0.26 -0.04 1.64 1.77 2vx5A1 LEU 294 HB3 0.14 -0.04 0.03 -0.04 1.64 1.73 2vx5A1 LEU 294 HG 0.17 -0.11 -0.29 -0.04 1.64 1.37 2vx5A1 LEU 294 HD13 0.30 0.03 -0.07 -0.04 0.93 1.15 2vx5A1 LEU 294 HD23 0.22 0.00 -0.13 -0.04 0.89 0.94 2vx5A1 ASP 295 H 0.12 0.73 0.25 -0.55 8.40 8.95 2vx5A1 ASP 295 HA 0.04 0.21 1.00 -0.75 4.63 5.12 2vx5A1 ASP 295 HB2 0.18 -0.03 0.13 -0.04 2.71 2.96 2vx5A1 ASP 295 HB3 0.19 -0.05 0.01 -0.04 2.70 2.81 2vx5A1 ASN 296 H -0.08 0.84 0.20 -0.55 8.53 8.95 2vx5A1 ASN 296 HA 0.15 -0.07 0.95 -0.75 4.76 5.04 2vx5A1 ASN 296 HB2 0.12 0.06 -0.16 -0.04 2.88 2.87 2vx5A1 ASN 296 HB3 0.07 0.15 0.16 -0.04 2.79 3.13 2vx5A1 ASN 296 HD21 0.16 0.02 -0.05 -0.04 7.03 7.12 2vx5A1 ASN 296 HD22 0.13 0.13 -0.01 -0.04 7.74 7.94 2vx5A1 TYR 297 H 0.32 0.15 0.04 -0.55 8.29 8.26 2vx5A1 TYR 297 HA 0.15 0.20 0.78 -0.75 4.56 4.94 2vx5A1 TYR 297 HB2 0.19 -0.02 0.01 -0.04 3.06 3.19 2vx5A1 TYR 297 HB3 0.21 0.07 0.07 -0.04 2.98 3.29 2vx5A1 TYR 297 HD2 0.08 0.11 -0.12 -0.04 7.15 7.18 2vx5A1 TYR 297 HE2 -0.36 0.02 -0.20 -0.04 6.85 6.27 2vx5A1 TRP 298 H 0.39 0.03 -0.04 -0.55 7.97 7.80 2vx5A1 TRP 298 HA 0.07 0.07 0.25 -0.75 4.62 4.25 2vx5A1 TRP 298 HB2 0.01 -0.08 0.10 -0.04 3.23 3.21 2vx5A1 TRP 298 HB3 0.05 0.04 0.04 -0.04 3.23 3.32 2vx5A1 TRP 298 HD1 0.03 0.03 -0.13 -0.04 7.22 7.11 2vx5A1 TRP 298 HE1 0.01 0.02 -0.03 -0.04 10.20 10.16 2vx5A1 TRP 298 HE3 -0.45 -0.09 -0.03 -0.04 7.59 6.98 2vx5A1 TRP 298 HZ2 -0.02 0.02 -0.00 -0.04 7.44 7.41 2vx5A1 TRP 298 HZ3 -0.45 -0.03 -0.11 -0.04 7.13 6.50 2vx5A1 TRP 298 HH2 -0.05 0.17 -0.21 -0.04 7.19 7.06 2vx5A1 ASP 299 H 0.23 0.10 -0.20 -0.55 8.40 7.97 2vx5A1 ASP 299 HA -0.03 0.11 0.36 -0.75 4.63 4.31 2vx5A1 ASP 299 HB2 0.11 0.04 -0.01 -0.04 2.71 2.80 2vx5A1 ASP 299 HB3 0.06 0.25 0.18 -0.04 2.70 3.16 2vx5A1 VAL 300 H 0.09 0.16 -0.80 -0.55 8.24 7.15 2vx5A1 VAL 300 HA 0.09 0.28 0.81 -0.75 4.13 4.55 2vx5A1 VAL 300 HB 0.45 -0.06 0.05 -0.04 2.12 2.51 2vx5A1 VAL 300 HG13 0.07 0.04 -0.18 -0.04 0.97 0.86 2vx5A1 VAL 300 HG23 0.18 -0.07 -0.07 -0.04 0.95 0.95 2vx5A1 GLY 301 H -0.05 0.19 -0.11 -0.55 8.43 7.91 2vx5A1 GLY 301 HA2 -0.09 0.08 0.18 -0.51 4.01 3.68 2vx5A1 GLY 301 HA3 -0.04 0.08 0.44 -0.51 4.01 3.99 2vx5A1 HIS 302 H -0.02 0.16 0.10 -0.55 8.41 8.10 2vx5A1 HIS 302 HA -0.06 0.00 0.45 -0.75 4.63 4.27 2vx5A1 HIS 302 HB2 0.06 0.14 -0.03 -0.04 3.26 3.39 2vx5A1 HIS 302 HB3 -0.43 -0.01 0.13 -0.04 3.20 2.85 2vx5A1 HIS 302 HD2 0.08 -0.02 -0.05 -0.04 6.97 6.93 2vx5A1 HIS 302 HE1 0.08 0.10 -0.02 -0.04 7.75 7.87 2vx5A1 GLU 303 H -0.52 0.09 0.22 -0.55 8.60 7.85 2vx5A1 GLU 303 HA -0.14 0.18 0.28 -0.75 4.29 3.85 2vx5A1 GLU 303 HB2 -0.12 0.05 0.09 -0.04 2.09 2.07 2vx5A1 GLU 303 HB3 -0.20 0.03 0.16 -0.04 1.99 1.93 2vx5A1 ALA 304 H 0.43 -0.06 -0.45 -0.55 8.40 7.77 2vx5A1 ALA 304 HA 0.07 0.19 0.47 -0.75 4.34 4.32 2vx5A1 ALA 304 HB3 0.36 -0.01 0.02 -0.04 1.41 1.74 2vx5A1 ASN 305 H -0.29 0.51 -0.34 -0.55 8.53 7.87 2vx5A1 ASN 305 HA -0.49 0.03 0.68 -0.75 4.76 4.24 2vx5A1 ASN 305 HB2 -2.22 -0.12 0.09 -0.04 2.88 0.59 2vx5A1 ASN 305 HB3 -0.68 0.16 0.16 -0.04 2.79 2.39 2vx5A1 ASN 305 HD21 -0.50 -0.08 -0.10 -0.04 7.03 6.32 2vx5A1 ASN 305 HD22 -1.08 0.44 0.03 -0.04 7.74 7.08 2vx5A1 THR 306 H -0.04 0.14 0.17 -0.55 8.28 8.01 2vx5A1 THR 306 HA -0.06 0.20 0.40 -0.75 4.39 4.17 2vx5A1 THR 306 HB -0.01 -0.01 0.10 -0.04 4.32 4.36 2vx5A1 THR 306 HG23 0.01 0.04 -0.03 -0.04 1.22 1.20 2vx5A1 ALA 307 H -0.11 -0.03 -0.33 -0.55 8.40 7.37 2vx5A1 ALA 307 HA -0.02 0.02 0.38 -0.75 4.34 3.97 2vx5A1 ALA 307 HB3 -0.04 -0.02 -0.01 -0.04 1.41 1.30 2vx5A1 SER 308 H -0.02 0.07 0.18 -0.55 8.46 8.14 2vx5A1 SER 308 HA -0.03 0.22 0.53 -0.75 4.49 4.46 2vx5A1 SER 308 HB2 -0.02 0.02 0.16 -0.04 3.95 4.08 2vx5A1 SER 308 HB3 -0.01 0.15 0.18 -0.04 3.93 4.20 2vx5A1 ALA 309 H -0.03 0.23 0.17 -0.55 8.40 8.22 2vx5A1 ALA 309 HA -0.04 0.14 0.36 -0.75 4.34 4.05 2vx5A1 ALA 309 HB3 -0.02 0.04 0.09 -0.04 1.41 1.48 2vx5A1 ASP 310 H -0.02 0.08 -0.20 -0.55 8.40 7.72 2vx5A1 ASP 310 HA -0.01 0.17 0.39 -0.75 4.63 4.42 2vx5A1 ASP 310 HB2 -0.01 -0.05 0.05 -0.04 2.71 2.66 2vx5A1 ASP 310 HB3 -0.00 0.08 -0.01 -0.04 2.70 2.72 2vx5A1 GLU 311 H -0.01 0.06 -0.26 -0.55 8.60 7.84 2vx5A1 GLU 311 HA 0.01 0.00 0.51 -0.75 4.29 4.05 2vx5A1 GLU 311 HB2 0.02 0.00 0.03 -0.04 2.09 2.09 2vx5A1 GLU 311 HB3 0.01 0.00 0.08 -0.04 1.99 2.04 2vx5A1 GLU 311 HG2 -0.01 -0.12 0.14 -0.04 2.34 2.31 2vx5A1 GLU 311 HG3 -0.01 0.11 -0.01 -0.04 2.34 2.38 2vx5A1 GLN 312 H -0.02 0.62 -0.24 -0.55 8.47 8.28 2vx5A1 GLN 312 HA 0.00 -0.04 0.40 -0.75 4.36 3.96 2vx5A1 GLN 312 HB2 -0.04 0.10 0.10 -0.04 2.15 2.27 2vx5A1 GLN 312 HB3 -0.04 0.19 0.02 -0.04 2.02 2.15 2vx5A1 GLN 312 HG2 -0.13 -0.12 -0.07 -0.04 2.40 2.04 2vx5A1 GLN 312 HG3 -0.08 0.18 -0.28 -0.04 2.39 2.17 2vx5A1 GLN 312 HE21 -0.19 0.03 -0.07 -0.04 6.97 6.70 2vx5A1 GLN 312 HE22 -0.17 0.35 -0.14 -0.04 7.69 7.69 2vx5A1 LYS 313 H -0.01 0.52 -0.08 -0.55 8.42 8.30 2vx5A1 LYS 313 HA -0.01 0.12 0.47 -0.75 4.32 4.15 2vx5A1 LYS 313 HB2 -0.01 0.03 0.18 -0.04 1.87 2.02 2vx5A1 LYS 313 HB3 -0.01 -0.00 0.03 -0.04 1.79 1.76 2vx5A1 LYS 313 HG2 -0.03 0.06 0.11 -0.04 1.46 1.56 2vx5A1 LYS 313 HG3 -0.02 0.13 0.11 -0.04 1.46 1.63 2vx5A1 LYS 313 HD2 -0.01 -0.09 -0.01 -0.04 1.69 1.54 2vx5A1 LYS 313 HD3 -0.02 0.05 0.02 -0.04 1.68 1.69 2vx5A1 LYS 313 HE2 -0.03 0.14 -0.07 -0.04 2.99 2.99 2vx5A1 LYS 313 HE3 -0.02 -0.12 -0.10 -0.04 2.99 2.70 2vx5A1 ALA 314 H 0.00 0.39 -0.23 -0.55 8.40 8.01 2vx5A1 ALA 314 HA -0.00 0.07 0.42 -0.75 4.34 4.07 2vx5A1 ALA 314 HB3 0.01 0.01 0.11 -0.04 1.41 1.50 2vx5A1 ALA 315 H 0.03 0.45 -0.22 -0.55 8.40 8.11 2vx5A1 ALA 315 HA 0.04 0.01 0.45 -0.75 4.34 4.08 2vx5A1 ALA 315 HB3 0.09 0.00 0.09 -0.04 1.41 1.56 2vx5A1 LEU 316 H 0.03 0.68 -0.08 -0.55 8.37 8.45 2vx5A1 LEU 316 HA 0.06 -0.09 0.43 -0.75 4.35 3.99 2vx5A1 LEU 316 HB2 0.04 0.02 0.11 -0.04 1.64 1.77 2vx5A1 LEU 316 HB3 0.01 0.17 0.19 -0.04 1.64 1.97 2vx5A1 LEU 316 HG 0.02 0.03 -0.27 -0.04 1.64 1.38 2vx5A1 LEU 316 HD13 0.06 -0.06 0.00 -0.04 0.93 0.89 2vx5A1 LEU 316 HD23 0.01 0.00 0.01 -0.04 0.89 0.87 2vx5A1 THR 317 H 0.00 0.52 -0.14 -0.55 8.28 8.11 2vx5A1 THR 317 HA -0.01 0.09 0.31 -0.75 4.39 4.02 2vx5A1 THR 317 HB -0.01 0.04 0.14 -0.04 4.32 4.45 2vx5A1 THR 317 HG23 -0.02 -0.01 -0.03 -0.04 1.22 1.12 2vx5A1 ALA 318 H -0.02 0.53 -0.19 -0.55 8.40 8.17 2vx5A1 ALA 318 HA -0.08 -0.00 0.39 -0.75 4.34 3.89 2vx5A1 ALA 318 HB3 -0.04 0.01 0.12 -0.04 1.41 1.46 2vx5A1 SER 319 H -0.05 0.67 -0.17 -0.55 8.46 8.37 2vx5A1 SER 319 HA -0.52 -0.03 0.39 -0.75 4.49 3.58 2vx5A1 SER 319 HB2 0.19 -0.10 0.05 -0.04 3.95 4.05 2vx5A1 SER 319 HB3 0.09 0.04 0.12 -0.04 3.93 4.14 2vx5A1 LEU 320 H -0.07 0.55 -0.19 -0.55 8.37 8.11 2vx5A1 LEU 320 HA -0.05 0.01 0.41 -0.75 4.35 3.96 2vx5A1 LEU 320 HB2 -0.03 0.10 0.13 -0.04 1.64 1.80 2vx5A1 LEU 320 HB3 -0.02 0.10 0.08 -0.04 1.64 1.75 2vx5A1 LEU 320 HG 0.01 0.11 0.05 -0.04 1.64 1.77 2vx5A1 LEU 320 HD13 0.03 0.01 -0.08 -0.04 0.93 0.85 2vx5A1 LEU 320 HD23 0.03 -0.03 -0.08 -0.04 0.89 0.76 2vx5A1 LYS 321 H -0.11 0.66 -0.06 -0.55 8.42 8.36 2vx5A1 LYS 321 HA -0.07 -0.02 0.30 -0.75 4.32 3.77 2vx5A1 LYS 321 HB2 -0.06 0.05 0.12 -0.04 1.87 1.93 2vx5A1 LYS 321 HB3 -0.11 0.11 0.18 -0.04 1.79 1.92 2vx5A1 LYS 321 HG2 -0.07 -0.00 -0.20 -0.04 1.46 1.14 2vx5A1 LYS 321 HG3 -0.05 -0.10 0.02 -0.04 1.46 1.30 2vx5A1 LYS 321 HD2 -0.04 0.01 -0.01 -0.04 1.69 1.60 2vx5A1 LYS 321 HD3 -0.06 0.01 -0.01 -0.04 1.68 1.58 2vx5A1 LYS 321 HE2 -0.03 0.02 -0.01 -0.04 2.99 2.93 2vx5A1 LYS 321 HE3 -0.03 0.01 -0.02 -0.04 2.99 2.90 2vx5A1 GLN 322 H -0.31 0.55 -0.22 -0.55 8.47 7.94 2vx5A1 GLN 322 HA -0.16 0.03 0.35 -0.75 4.36 3.83 2vx5A1 GLN 322 HB2 -1.04 0.13 0.12 -0.04 2.15 1.32 2vx5A1 GLN 322 HB3 -0.36 -0.10 -0.01 -0.04 2.02 1.50 2vx5A1 GLN 322 HG2 -0.14 -0.04 0.01 -0.04 2.40 2.19 2vx5A1 GLN 322 HG3 -0.23 0.07 0.05 -0.04 2.39 2.24 2vx5A1 GLN 322 HE21 -0.12 -0.02 -0.03 -0.04 6.97 6.75 2vx5A1 GLN 322 HE22 -0.36 0.35 -0.14 -0.04 7.69 7.49 2vx5A1 LEU 323 H -0.29 0.49 -0.21 -0.55 8.37 7.81 2vx5A1 LEU 323 HA -0.17 0.00 0.38 -0.75 4.35 3.81 2vx5A1 LEU 323 HB2 -0.02 0.10 0.11 -0.04 1.64 1.78 2vx5A1 LEU 323 HB3 -0.07 0.12 0.13 -0.04 1.64 1.78 2vx5A1 LEU 323 HG -0.05 -0.03 -0.15 -0.04 1.64 1.38 2vx5A1 LEU 323 HD13 -0.11 -0.00 -0.15 -0.04 0.93 0.63 2vx5A1 LEU 323 HD23 0.04 0.01 -0.10 -0.04 0.89 0.79 2vx5A1 VAL 324 H -0.09 0.61 -0.27 -0.55 8.24 7.94 2vx5A1 VAL 324 HA -0.04 0.00 0.35 -0.75 4.13 3.68 2vx5A1 VAL 324 HB -0.05 0.00 0.03 -0.04 2.12 2.06 2vx5A1 VAL 324 HG13 -0.02 -0.02 -0.12 -0.04 0.97 0.77 2vx5A1 VAL 324 HG23 -0.04 -0.02 -0.09 -0.04 0.95 0.76 2vx5A1 GLN 325 H -0.07 0.50 -0.21 -0.55 8.47 8.14 2vx5A1 GLN 325 HA -0.02 0.06 0.44 -0.75 4.36 4.09 2vx5A1 GLN 325 HB2 -0.06 0.04 0.15 -0.04 2.15 2.25 2vx5A1 GLN 325 HB3 -0.03 -0.04 0.02 -0.04 2.02 1.93 2vx5A1 GLN 325 HG2 -0.02 -0.01 0.02 -0.04 2.40 2.35 2vx5A1 GLN 325 HG3 -0.04 0.16 0.05 -0.04 2.39 2.52 2vx5A1 GLN 325 HE21 -0.03 -0.03 -0.03 -0.04 6.97 6.83 2vx5A1 GLN 325 HE22 -0.02 0.02 -0.02 -0.04 7.69 7.63 2vx5A1 ILE 326 H -0.07 0.54 -0.22 -0.55 8.25 7.95 2vx5A1 ILE 326 HA -0.04 0.01 0.42 -0.75 4.18 3.82 2vx5A1 ILE 326 HB -0.16 0.16 0.15 -0.04 1.89 2.00 2vx5A1 ILE 326 HG12 -0.02 -0.06 -0.00 -0.04 1.49 1.37 2vx5A1 ILE 326 HG13 -0.02 0.07 0.04 -0.04 1.21 1.25 2vx5A1 ILE 326 HG23 -0.09 -0.01 -0.16 -0.04 0.93 0.62 2vx5A1 ILE 326 HD13 -0.01 -0.04 -0.10 -0.04 0.88 0.69 2vx5A1 ALA 327 H -0.04 0.54 -0.11 -0.55 8.40 8.24 2vx5A1 ALA 327 HA 0.03 -0.03 0.24 -0.75 4.34 3.84 2vx5A1 ALA 327 HB3 0.01 0.03 -0.15 -0.04 1.41 1.26 2vx5A1 ARG 328 H -0.00 0.52 -0.29 -0.55 8.46 8.13 2vx5A1 ARG 328 HA 0.03 0.09 0.36 -0.75 4.34 4.07 2vx5A1 ARG 328 HB2 0.01 0.08 0.13 -0.04 1.90 2.08 2vx5A1 ARG 328 HB3 0.01 0.05 0.15 -0.04 1.80 1.97 2vx5A1 ARG 328 HG2 0.03 -0.02 -0.08 -0.04 1.67 1.56 2vx5A1 ARG 328 HG3 0.04 0.03 0.05 -0.04 1.67 1.76 2vx5A1 ARG 328 HD2 0.02 -0.05 -0.00 -0.04 3.22 3.15 2vx5A1 ARG 328 HD3 0.03 -0.03 -0.01 -0.04 3.22 3.17 2vx5A1 SER 329 H 0.00 0.45 -0.17 -0.55 8.46 8.20 2vx5A1 SER 329 HA 0.01 0.01 0.35 -0.75 4.49 4.11 2vx5A1 SER 329 HB2 0.00 -0.09 0.09 -0.04 3.95 3.92 2vx5A1 SER 329 HB3 -0.00 0.02 0.14 -0.04 3.93 4.04 2vx5A1 LYS 330 H 0.02 0.30 -0.53 -0.55 8.42 7.65 2vx5A1 LYS 330 HA 0.04 0.09 0.63 -0.75 4.32 4.33 2vx5A1 LYS 330 HB2 0.05 0.04 0.02 -0.04 1.87 1.94 2vx5A1 LYS 330 HB3 0.08 -0.04 0.07 -0.04 1.79 1.85 2vx5A1 LYS 330 HG2 0.01 -0.05 -0.06 -0.04 1.46 1.32 2vx5A1 LYS 330 HG3 -0.02 0.05 -0.09 -0.04 1.46 1.35 2vx5A1 LYS 330 HD2 -0.08 0.01 -0.16 -0.04 1.69 1.42 2vx5A1 LYS 330 HD3 0.01 -0.04 -0.09 -0.04 1.68 1.53 2vx5A1 LYS 330 HE2 -0.22 -0.01 -0.07 -0.04 2.99 2.65 2vx5A1 LYS 330 HE3 -0.85 -0.05 -0.09 -0.04 2.99 1.95 2vx5A1 GLY 331 H 0.05 0.33 -0.22 -0.55 8.43 8.03 2vx5A1 GLY 331 HA2 0.06 0.04 0.34 -0.51 4.01 3.94 2vx5A1 GLY 331 HA3 0.07 0.01 0.49 -0.51 4.01 4.07 2vx5A1 LYS 332 H 0.08 0.51 0.03 -0.55 8.42 8.48 2vx5A1 LYS 332 HA 0.22 0.25 0.87 -0.75 4.32 4.90 2vx5A1 LYS 332 HB2 0.13 -0.14 -0.09 -0.04 1.87 1.72 2vx5A1 LYS 332 HB3 0.22 0.06 0.05 -0.04 1.79 2.07 2vx5A1 LYS 332 HG2 0.12 -0.01 -0.37 -0.04 1.46 1.17 2vx5A1 LYS 332 HG3 0.17 -0.15 -0.20 -0.04 1.46 1.24 2vx5A1 LYS 332 HD2 0.21 -0.04 0.02 -0.04 1.69 1.84 2vx5A1 LYS 332 HD3 0.18 0.17 -0.28 -0.04 1.68 1.71 2vx5A1 LYS 332 HE2 0.13 0.02 0.04 -0.04 2.99 3.13 2vx5A1 LYS 332 HE3 0.17 -0.17 0.05 -0.04 2.99 2.99 2vx5A1 ILE 333 H 0.19 0.35 0.28 -0.55 8.25 8.53 2vx5A1 ILE 333 HA -0.02 0.00 0.91 -0.75 4.18 4.31 2vx5A1 ILE 333 HB 0.08 0.00 0.08 -0.04 1.89 2.01 2vx5A1 ILE 333 HG12 -0.18 0.00 -0.06 -0.04 1.49 1.21 2vx5A1 ILE 333 HG13 -0.27 0.00 -0.29 -0.04 1.21 0.61 2vx5A1 ILE 333 HG23 -0.01 -0.02 -0.11 -0.04 0.93 0.75 2vx5A1 ILE 333 HD13 -0.58 -0.01 -0.08 -0.04 0.88 0.17 2vx5A1 ALA 334 H -0.02 0.33 0.17 -0.55 8.40 8.33 2vx5A1 ALA 334 HA 0.05 0.28 0.92 -0.75 4.34 4.83 2vx5A1 ALA 334 HB3 -0.02 0.02 -0.03 -0.04 1.41 1.33 2vx5A1 ALA 335 H -0.02 0.56 0.29 -0.55 8.40 8.69 2vx5A1 ALA 335 HA -0.23 0.07 0.66 -0.75 4.34 4.09 2vx5A1 ALA 335 HB3 -0.82 0.03 -0.17 -0.04 1.41 0.40 2vx5A1 LEU 336 H -0.12 0.63 0.24 -0.55 8.37 8.57 2vx5A1 LEU 336 HA 0.03 0.11 0.91 -0.75 4.35 4.64 2vx5A1 LEU 336 HB2 0.03 0.04 0.10 -0.04 1.64 1.77 2vx5A1 LEU 336 HB3 0.06 0.05 0.29 -0.04 1.64 2.00 2vx5A1 LEU 336 HG 0.06 -0.08 -0.15 -0.04 1.64 1.42 2vx5A1 LEU 336 HD13 0.04 0.04 0.05 -0.04 0.93 1.02 2vx5A1 LEU 336 HD23 0.08 0.01 -0.03 -0.04 0.89 0.91 2vx5A1 THR 337 H 0.06 0.29 0.20 -0.55 8.28 8.28 2vx5A1 THR 337 HA 0.18 0.09 0.11 -0.75 4.39 4.02 2vx5A1 THR 337 HB 0.19 -0.01 -0.10 -0.04 4.32 4.36 2vx5A1 THR 337 HG23 0.15 0.04 -0.19 -0.04 1.22 1.17 2vx5A1 GLU 338 H 0.04 0.32 0.10 -0.55 8.60 8.52 2vx5A1 GLU 338 HA 0.09 0.31 0.48 -0.75 4.29 4.42 2vx5A1 GLU 338 HB2 0.01 -0.17 0.03 -0.04 2.09 1.92 2vx5A1 GLU 338 HB3 -0.12 -0.03 -0.06 -0.04 1.99 1.74 2vx5A1 GLU 338 HG2 0.25 0.14 0.01 -0.04 2.34 2.70 2vx5A1 GLU 338 HG3 0.13 -0.02 -0.38 -0.04 2.34 2.03 2vx5A1 THR 339 H -0.11 0.48 0.32 -0.55 8.28 8.42 2vx5A1 THR 339 HA -0.82 -0.04 0.19 -0.75 4.39 2.97 2vx5A1 THR 339 HB -0.05 0.07 -0.09 -0.04 4.32 4.20 2vx5A1 THR 339 HG23 0.15 0.04 -0.28 -0.04 1.22 1.09 2vx5A1 GLY 340 H 0.08 0.22 0.16 -0.55 8.43 8.34 2vx5A1 GLY 340 HA2 0.14 0.07 0.32 -0.51 4.01 4.04 2vx5A1 GLY 340 HA3 0.40 0.13 0.87 -0.51 4.01 4.90 2vx5A1 ASN 341 H -0.52 0.22 0.14 -0.55 8.53 7.83 2vx5A1 ASN 341 HA -0.15 0.18 0.82 -0.75 4.76 4.85 2vx5A1 ASN 341 HB2 -0.84 0.26 0.09 -0.04 2.88 2.35 2vx5A1 ASN 341 HB3 -1.46 -0.08 0.20 -0.04 2.79 1.41 2vx5A1 ASN 341 HD21 -0.22 -0.00 -0.03 -0.04 7.03 6.74 2vx5A1 ASN 341 HD22 -0.22 0.09 0.05 -0.04 7.74 7.63 2vx5A1 ASN 342 H -0.15 0.18 0.05 -0.55 8.53 8.07 2vx5A1 ASN 342 HA -1.31 0.15 0.43 -0.75 4.76 3.28 2vx5A1 ASN 342 HB2 -0.21 -0.02 0.10 -0.04 2.88 2.71 2vx5A1 ASN 342 HB3 -0.32 0.03 0.13 -0.04 2.79 2.59 2vx5A1 ASN 342 HD21 -0.14 0.06 0.03 -0.04 7.03 6.94 2vx5A1 ASN 342 HD22 -0.16 -0.02 0.01 -0.04 7.74 7.53 2vx5A1 ARG 343 H -1.11 0.66 0.40 -0.55 8.46 7.86 2vx5A1 ARG 343 HA -2.17 -0.02 0.29 -0.75 4.34 1.68 2vx5A1 ARG 343 HB2 -0.38 0.24 0.07 -0.04 1.90 1.79 2vx5A1 ARG 343 HB3 -0.33 -0.01 0.11 -0.04 1.80 1.53 2vx5A1 ARG 343 HG2 -0.48 -0.07 -0.16 -0.04 1.67 0.91 2vx5A1 ARG 343 HG3 -0.51 -0.14 -0.30 -0.04 1.67 0.68 2vx5A1 ARG 343 HD2 -0.17 0.21 -0.01 -0.04 3.22 3.21 2vx5A1 ARG 343 HD3 -0.20 0.01 -0.07 -0.04 3.22 2.92 2vx5A1 LEU 344 H -0.51 0.48 -0.57 -0.55 8.37 7.23 2vx5A1 LEU 344 HA -0.39 -0.03 0.28 -0.75 4.35 3.45 2vx5A1 LEU 344 HB2 0.10 0.03 -0.40 -0.04 1.64 1.33 2vx5A1 LEU 344 HB3 -0.00 -0.12 0.06 -0.04 1.64 1.54 2vx5A1 LEU 344 HG -0.18 0.16 -0.08 -0.04 1.64 1.49 2vx5A1 LEU 344 HD13 0.35 0.01 -0.52 -0.04 0.93 0.73 2vx5A1 LEU 344 HD23 -0.48 0.00 0.02 -0.04 0.89 0.39 2vx5A1 THR 345 H -0.23 0.14 -0.14 -0.55 8.28 7.50 2vx5A1 THR 345 HA -0.07 0.18 0.50 -0.75 4.39 4.25 2vx5A1 THR 345 HB -0.08 0.00 0.07 -0.04 4.32 4.27 2vx5A1 THR 345 HG23 -0.14 0.01 -0.13 -0.04 1.22 0.93 2vx5A1 ILE 346 H -0.14 0.01 -0.21 -0.55 8.25 7.36 2vx5A1 ILE 346 HA -0.02 0.18 0.72 -0.75 4.18 4.30 2vx5A1 ILE 346 HB 0.06 -0.09 0.06 -0.04 1.89 1.87 2vx5A1 ILE 346 HG12 -0.03 0.07 -0.06 -0.04 1.49 1.42 2vx5A1 ILE 346 HG13 -0.09 -0.10 -0.10 -0.04 1.21 0.88 2vx5A1 ILE 346 HG23 0.06 0.03 -0.23 -0.04 0.93 0.76 2vx5A1 ILE 346 HD13 0.02 0.02 -0.06 -0.04 0.88 0.82 2vx5A1 ASP 347 H 0.01 0.20 0.12 -0.55 8.40 8.18 2vx5A1 ASP 347 HA 0.04 0.00 0.38 -0.75 4.63 4.30 2vx5A1 ASP 347 HB2 0.02 0.01 0.10 -0.04 2.71 2.79 2vx5A1 ASP 347 HB3 0.03 0.00 -0.04 -0.04 2.70 2.65 2vx5A1 ASN 348 H 0.09 0.18 0.19 -0.55 8.53 8.44 2vx5A1 ASN 348 HA 0.14 -0.02 0.38 -0.75 4.76 4.50 2vx5A1 ASN 348 HB2 0.04 0.20 -0.20 -0.04 2.88 2.88 2vx5A1 ASN 348 HB3 0.06 -0.07 0.21 -0.04 2.79 2.95 2vx5A1 ASN 348 HD21 0.04 0.06 -0.03 -0.04 7.03 7.06 2vx5A1 ASN 348 HD22 0.03 0.05 -0.07 -0.04 7.74 7.71 2vx5A1 PHE 349 H 0.12 0.27 -0.19 -0.55 8.34 8.00 2vx5A1 PHE 349 HA -0.16 0.12 0.18 -0.75 4.62 4.00 2vx5A1 PHE 349 HB2 -0.28 0.12 0.06 -0.04 3.15 3.00 2vx5A1 PHE 349 HB3 -0.64 -0.06 0.08 -0.04 3.06 2.39 2vx5A1 PHE 349 HD2 -1.34 0.01 -0.09 -0.04 7.28 5.82 2vx5A1 PHE 349 HE2 -0.60 0.12 -0.04 -0.04 7.38 6.82 2vx5A1 PHE 349 HZ -0.20 -0.03 -0.10 -0.04 7.32 6.95 2vx5A1 TRP 350 H 0.10 0.05 -0.26 -0.55 7.97 7.31 2vx5A1 TRP 350 HA -0.35 0.09 0.21 -0.75 4.62 3.82 2vx5A1 TRP 350 HB2 0.07 0.04 -0.10 -0.04 3.23 3.19 2vx5A1 TRP 350 HB3 -0.30 0.11 -0.00 -0.04 3.23 3.00 2vx5A1 TRP 350 HD1 0.16 -0.07 -0.06 -0.04 7.22 7.21 2vx5A1 TRP 350 HE1 -0.00 -0.04 -0.05 -0.04 10.20 10.07 2vx5A1 TRP 350 HE3 -1.03 0.03 -0.01 -0.04 7.59 6.54 2vx5A1 TRP 350 HZ2 -0.16 -0.00 0.05 -0.04 7.44 7.29 2vx5A1 TRP 350 HZ3 0.17 0.04 -0.03 -0.04 7.13 7.27 2vx5A1 TRP 350 HH2 0.19 0.12 0.12 -0.04 7.19 7.58 2vx5A1 THR 351 H 0.19 0.05 -0.14 -0.55 8.28 7.83 2vx5A1 THR 351 HA 0.20 0.15 0.54 -0.75 4.39 4.53 2vx5A1 THR 351 HB 0.09 0.08 0.02 -0.04 4.32 4.47 2vx5A1 THR 351 HG23 0.19 0.03 -0.05 -0.04 1.22 1.35 2vx5A1 GLU 352 H -0.03 0.47 -0.05 -0.55 8.60 8.45 2vx5A1 GLU 352 HA -0.01 0.15 0.49 -0.75 4.29 4.17 2vx5A1 GLU 352 HB2 -0.03 0.18 0.06 -0.04 2.09 2.26 2vx5A1 GLU 352 HB3 -0.02 -0.03 -0.02 -0.04 1.99 1.88 2vx5A1 GLU 352 HG2 0.01 0.03 -0.05 -0.04 2.34 2.29 2vx5A1 GLU 352 HG3 0.02 -0.10 0.00 -0.04 2.34 2.23 2vx5A1 ARG 353 H -0.30 0.40 -0.02 -0.55 8.46 7.99 2vx5A1 ARG 353 HA -0.14 0.20 0.84 -0.75 4.34 4.49 2vx5A1 ARG 353 HB2 -0.70 0.07 0.12 -0.04 1.90 1.35 2vx5A1 ARG 353 HB3 -0.20 -0.03 0.06 -0.04 1.80 1.59 2vx5A1 ARG 353 HG2 -0.09 -0.02 -0.22 -0.04 1.67 1.30 2vx5A1 ARG 353 HG3 0.02 -0.06 -0.09 -0.04 1.67 1.50 2vx5A1 ARG 353 HD2 -0.06 0.16 -0.14 -0.04 3.22 3.14 2vx5A1 ARG 353 HD3 -0.03 -0.06 -0.11 -0.04 3.22 2.99 2vx5A1 LEU 354 H -0.35 0.11 -0.10 -0.55 8.37 7.48 2vx5A1 LEU 354 HA -0.13 0.17 0.87 -0.75 4.35 4.52 2vx5A1 LEU 354 HB2 -0.73 -0.09 -0.05 -0.04 1.64 0.73 2vx5A1 LEU 354 HB3 -0.13 0.12 0.22 -0.04 1.64 1.82 2vx5A1 LEU 354 HG 0.23 0.08 -0.17 -0.04 1.64 1.73 2vx5A1 LEU 354 HD13 0.07 -0.01 -0.04 -0.04 0.93 0.91 2vx5A1 LEU 354 HD23 0.23 -0.02 -0.09 -0.04 0.89 0.97 2vx5A1 LEU 355 H 0.13 0.63 0.23 -0.55 8.37 8.82 2vx5A1 LEU 355 HA 0.19 0.07 0.28 -0.75 4.35 4.13 2vx5A1 LEU 355 HB2 0.49 -0.00 0.12 -0.04 1.64 2.21 2vx5A1 LEU 355 HB3 0.20 -0.00 0.20 -0.04 1.64 2.01 2vx5A1 LEU 355 HG 0.07 0.00 -0.16 -0.04 1.64 1.52 2vx5A1 LEU 355 HD13 0.05 0.00 -0.02 -0.04 0.93 0.93 2vx5A1 LEU 355 HD23 0.04 -0.01 0.00 -0.04 0.89 0.89 2vx5A1 GLY 356 H 0.03 0.27 -0.22 -0.55 8.43 7.97 2vx5A1 GLY 356 HA2 0.02 0.02 0.31 -0.51 4.01 3.86 2vx5A1 GLY 356 HA3 0.01 0.09 0.26 -0.51 4.01 3.86 2vx5A1 PRO 357 HA -0.00 0.03 0.37 -0.51 4.44 4.34 2vx5A1 PRO 357 HB2 -0.00 0.05 -0.08 -0.04 2.28 2.21 2vx5A1 PRO 357 HB3 -0.01 0.07 0.11 -0.04 2.02 2.16 2vx5A1 PRO 357 HG2 -0.04 0.18 -0.04 -0.04 2.03 2.09 2vx5A1 PRO 357 HG3 -0.02 -0.03 0.01 -0.04 2.03 1.94 2vx5A1 PRO 357 HD2 -0.04 0.05 -0.79 -0.04 3.68 2.86 2vx5A1 PRO 357 HD3 -0.03 0.22 -0.22 -0.04 3.65 3.58 2vx5A1 ILE 358 H 0.03 0.41 -0.44 -0.55 8.25 7.70 2vx5A1 ILE 358 HA 0.02 -0.02 0.37 -0.75 4.18 3.80 2vx5A1 ILE 358 HB 0.08 0.10 0.05 -0.04 1.89 2.07 2vx5A1 ILE 358 HG12 0.05 -0.07 -0.09 -0.04 1.49 1.35 2vx5A1 ILE 358 HG13 0.05 0.05 -0.05 -0.04 1.21 1.22 2vx5A1 ILE 358 HG23 0.05 0.02 -0.26 -0.04 0.93 0.70 2vx5A1 ILE 358 HD13 0.14 -0.03 -0.18 -0.04 0.88 0.77 2vx5A1 SER 359 H 0.03 0.56 -0.13 -0.55 8.46 8.38 2vx5A1 SER 359 HA 0.01 0.11 0.27 -0.75 4.49 4.13 2vx5A1 SER 359 HB2 0.02 0.04 0.05 -0.04 3.95 4.02 2vx5A1 SER 359 HB3 0.01 -0.05 0.06 -0.04 3.93 3.90 2vx5A1 ALA 360 H 0.01 0.22 -0.62 -0.55 8.40 7.46 2vx5A1 ALA 360 HA 0.00 0.04 0.31 -0.75 4.34 3.93 2vx5A1 ALA 360 HB3 -0.00 0.02 0.04 -0.04 1.41 1.43 2vx5A1 ASP 361 H -0.00 0.39 -0.41 -0.55 8.40 7.84 2vx5A1 ASP 361 HA -0.01 0.12 0.84 -0.75 4.63 4.83 2vx5A1 ASP 361 HB2 -0.01 0.07 -0.15 -0.04 2.71 2.58 2vx5A1 ASP 361 HB3 -0.01 0.04 0.10 -0.04 2.70 2.79 2vx5A1 ALA 362 H -0.00 0.17 0.14 -0.55 8.40 8.16 2vx5A1 ALA 362 HA 0.01 0.22 0.29 -0.75 4.34 4.10 2vx5A1 ALA 362 HB3 0.01 0.03 0.08 -0.04 1.41 1.49 2vx5A1 ASP 363 H -0.00 -0.03 -0.19 -0.55 8.40 7.63 2vx5A1 ASP 363 HA 0.01 0.20 0.57 -0.75 4.63 4.65 2vx5A1 ASP 363 HB2 -0.02 -0.11 0.11 -0.04 2.71 2.64 2vx5A1 ASP 363 HB3 -0.02 0.07 0.03 -0.04 2.70 2.74 2vx5A1 ALA 364 H -0.02 0.00 -0.14 -0.55 8.40 7.70 2vx5A1 ALA 364 HA -0.03 -0.00 0.00 -0.75 4.34 3.55 2vx5A1 ALA 364 HB3 -0.02 0.05 0.13 -0.04 1.41 1.53 2vx5A1 SER 365 H 0.00 0.30 -0.43 -0.55 8.46 7.78 2vx5A1 SER 365 HA 0.01 0.00 0.22 -0.75 4.49 3.97 2vx5A1 SER 365 HB2 0.01 0.00 0.03 -0.04 3.95 3.95 2vx5A1 SER 365 HB3 0.01 0.00 -0.01 -0.04 3.93 3.89 2vx5A1 GLU 366 H -0.01 0.39 -0.63 -0.55 8.60 7.80 2vx5A1 GLU 366 HA -0.08 0.42 0.42 -0.75 4.29 4.29 2vx5A1 GLU 366 HB2 -0.03 0.03 0.13 -0.04 2.09 2.19 2vx5A1 GLU 366 HB3 -0.13 -0.10 0.11 -0.04 1.99 1.84 2vx5A1 GLU 366 HG2 0.05 0.04 -0.02 -0.04 2.34 2.37 2vx5A1 GLU 366 HG3 0.05 0.29 0.12 -0.04 2.34 2.76 2vx5A1 ILE 367 H -0.02 0.22 -0.40 -0.55 8.25 7.49 2vx5A1 ILE 367 HA -0.05 -0.00 0.51 -0.75 4.18 3.88 2vx5A1 ILE 367 HB -0.06 -0.19 -0.01 -0.04 1.89 1.60 2vx5A1 ILE 367 HG12 0.01 0.28 0.02 -0.04 1.49 1.76 2vx5A1 ILE 367 HG13 0.02 0.11 -0.20 -0.04 1.21 1.10 2vx5A1 ILE 367 HG23 -0.03 -0.02 -0.11 -0.04 0.93 0.73 2vx5A1 ILE 367 HD13 0.04 -0.04 -0.10 -0.04 0.88 0.74 2vx5A1 ALA 368 H -0.07 0.42 0.38 -0.55 8.40 8.59 2vx5A1 ALA 368 HA 0.03 0.33 0.64 -0.75 4.34 4.58 2vx5A1 ALA 368 HB3 0.10 -0.03 0.06 -0.04 1.41 1.49 2vx5A1 TYR 369 H -0.14 0.07 0.16 -0.55 8.29 7.83 2vx5A1 TYR 369 HA 0.09 0.20 0.60 -0.75 4.56 4.70 2vx5A1 TYR 369 HB2 0.06 0.05 -0.04 -0.04 3.06 3.09 2vx5A1 TYR 369 HB3 0.06 0.12 -0.16 -0.04 2.98 2.97 2vx5A1 TYR 369 HD2 0.07 0.05 -0.39 -0.04 7.15 6.84 2vx5A1 TYR 369 HE2 0.11 -0.00 -0.24 -0.04 6.85 6.67 2vx5A1 VAL 370 H 0.30 0.77 0.25 -0.55 8.24 9.00 2vx5A1 VAL 370 HA 0.15 0.29 0.81 -0.75 4.13 4.62 2vx5A1 VAL 370 HB 0.21 0.05 -0.09 -0.04 2.12 2.24 2vx5A1 VAL 370 HG13 0.49 0.00 -0.04 -0.04 0.97 1.38 2vx5A1 VAL 370 HG23 0.27 -0.03 -0.20 -0.04 0.95 0.95 2vx5A1 MET 371 H 0.19 0.53 0.08 -0.55 8.47 8.72 2vx5A1 MET 371 HA -0.02 0.20 1.01 -0.75 4.52 4.96 2vx5A1 MET 371 HB2 0.18 -0.02 -0.19 -0.04 2.15 2.07 2vx5A1 MET 371 HB3 0.19 0.20 -0.09 -0.04 2.03 2.29 2vx5A1 MET 371 HG2 0.07 0.12 -0.38 -0.04 2.63 2.41 2vx5A1 MET 371 HG3 -0.10 -0.15 -0.47 -0.04 2.56 1.80 2vx5A1 MET 371 HE3 0.30 -0.01 -0.13 -0.04 2.10 2.22 2vx5A1 VAL 372 H 0.08 0.65 0.24 -0.55 8.24 8.66 2vx5A1 VAL 372 HA 0.22 0.26 1.00 -0.75 4.13 4.86 2vx5A1 VAL 372 HB 0.48 -0.08 0.14 -0.04 2.12 2.62 2vx5A1 VAL 372 HG13 0.61 -0.00 -0.19 -0.04 0.97 1.35 2vx5A1 VAL 372 HG23 0.55 0.08 -0.05 -0.04 0.95 1.50 2vx5A1 TRP 373 H 0.12 0.22 0.19 -0.55 7.97 7.95 2vx5A1 TRP 373 HA -0.04 0.08 0.37 -0.75 4.62 4.27 2vx5A1 TRP 373 HB2 -0.32 0.04 0.07 -0.04 3.23 2.97 2vx5A1 TRP 373 HB3 -1.15 0.04 0.01 -0.04 3.23 2.08 2vx5A1 TRP 373 HD1 0.08 0.09 -0.04 -0.04 7.22 7.31 2vx5A1 TRP 373 HE1 0.10 0.04 -0.05 -0.04 10.20 10.24 2vx5A1 TRP 373 HE3 0.03 0.05 -0.16 -0.04 7.59 7.48 2vx5A1 TRP 373 HZ2 0.13 -0.03 -0.08 -0.04 7.44 7.42 2vx5A1 TRP 373 HZ3 0.05 0.09 -0.10 -0.04 7.13 7.12 2vx5A1 TRP 373 HH2 0.15 -0.04 -0.10 -0.04 7.19 7.16 2vx5A1 ARG 374 H -0.94 0.06 0.09 -0.55 8.46 7.11 2vx5A1 ARG 374 HA -0.35 0.31 0.24 -0.75 4.34 3.78 2vx5A1 ARG 374 HB2 -0.23 0.10 -0.08 -0.04 1.90 1.65 2vx5A1 ARG 374 HB3 -0.81 -0.07 -0.05 -0.04 1.80 0.83 2vx5A1 ARG 374 HG2 0.03 -0.08 -0.03 -0.04 1.67 1.54 2vx5A1 ARG 374 HG3 0.11 0.02 -0.30 -0.04 1.67 1.46 2vx5A1 ARG 374 HD2 0.01 0.04 -0.10 -0.04 3.22 3.13 2vx5A1 ARG 374 HD3 -0.25 -0.05 -0.06 -0.04 3.22 2.81 2vx5A1 ASN 375 H 0.02 0.31 0.08 -0.55 8.53 8.39 2vx5A1 ASN 375 HA 0.32 0.07 0.99 -0.75 4.76 5.39 2vx5A1 ASN 375 HB2 0.20 0.10 0.27 -0.04 2.88 3.40 2vx5A1 ASN 375 HB3 0.11 -0.10 0.19 -0.04 2.79 2.95 2vx5A1 ASN 375 HD21 0.13 0.34 -0.09 -0.04 7.03 7.37 2vx5A1 ASN 375 HD22 0.17 -0.15 0.05 -0.04 7.74 7.77 2vx5A1 ALA 376 H 0.19 0.34 -0.03 -0.55 8.40 8.36 2vx5A1 ALA 376 HA -0.10 -0.04 0.23 -0.75 4.34 3.67 2vx5A1 ALA 376 HB3 0.00 0.01 0.03 -0.04 1.41 1.41 2vx5A1 ASN 377 H -0.53 0.08 0.13 -0.55 8.53 7.66 2vx5A1 ASN 377 HA -0.25 0.29 0.66 -0.75 4.76 4.71 2vx5A1 ASN 377 HB2 -0.43 0.09 0.15 -0.04 2.88 2.66 2vx5A1 ASN 377 HB3 -0.35 -0.07 0.16 -0.04 2.79 2.49 2vx5A1 ASN 377 HD21 -0.11 -0.12 -0.31 -0.04 7.03 6.45 2vx5A1 ASN 377 HD22 -0.29 0.39 -0.03 -0.04 7.74 7.77 2vx5A1 LEU 378 H -0.21 0.74 0.44 -0.55 8.37 8.79 2vx5A1 LEU 378 HA -0.09 0.12 0.24 -0.75 4.35 3.87 2vx5A1 LEU 378 HB2 -0.17 0.01 0.13 -0.04 1.64 1.58 2vx5A1 LEU 378 HB3 -0.10 0.05 0.19 -0.04 1.64 1.73 2vx5A1 LEU 378 HG -0.03 0.01 -0.30 -0.04 1.64 1.29 2vx5A1 LEU 378 HD13 -0.02 -0.01 -0.27 -0.04 0.93 0.59 2vx5A1 LEU 378 HD23 0.02 0.00 -0.07 -0.04 0.89 0.80 2vx5A1 ALA 379 H -0.08 0.18 -0.05 -0.55 8.40 7.90 2vx5A1 ALA 379 HA -0.03 0.09 0.20 -0.75 4.34 3.85 2vx5A1 ALA 379 HB3 -0.02 0.02 0.04 -0.04 1.41 1.40 2vx5A1 ARG 380 H -0.10 0.06 -0.76 -0.55 8.46 7.11 2vx5A1 ARG 380 HA -0.05 0.18 0.71 -0.75 4.34 4.42 2vx5A1 ARG 380 HB2 -0.10 -0.04 -0.06 -0.04 1.90 1.67 2vx5A1 ARG 380 HB3 -0.16 0.04 0.05 -0.04 1.80 1.69 2vx5A1 ARG 380 HG2 -0.12 -0.01 -0.14 -0.04 1.67 1.36 2vx5A1 ARG 380 HG3 -0.07 0.02 0.01 -0.04 1.67 1.60 2vx5A1 ARG 380 HD2 -0.06 0.00 -0.03 -0.04 3.22 3.09 2vx5A1 ARG 380 HD3 -0.06 -0.01 -0.03 -0.04 3.22 3.07 2vx5A1 GLU 381 H -0.10 0.34 0.06 -0.55 8.60 8.36 2vx5A1 GLU 381 HA -0.06 0.13 0.37 -0.75 4.29 3.97 2vx5A1 LYS 382 H -0.05 0.52 0.03 -0.55 8.42 8.36 2vx5A1 LYS 382 HA -0.03 0.05 0.26 -0.75 4.32 3.85 2vx5A1 LYS 382 HB2 -0.03 0.16 0.00 -0.04 1.87 1.96 2vx5A1 LYS 382 HB3 -0.02 -0.06 0.09 -0.04 1.79 1.75 2vx5A1 SER 383 H -0.04 0.15 -0.55 -0.55 8.46 7.48 2vx5A1 SER 383 HA -0.02 0.12 0.31 -0.75 4.49 4.14 2vx5A1 SER 383 HB2 -0.03 -0.06 0.08 -0.04 3.95 3.89 2vx5A1 SER 383 HB3 -0.03 0.14 -0.03 -0.04 3.93 3.97 2vx5A1 GLU 384 H -0.01 0.18 0.08 -0.55 8.60 8.31 2vx5A1 GLU 384 HA 0.07 0.10 0.62 -0.75 4.29 4.34 2vx5A1 GLU 384 HB2 0.04 0.02 0.14 -0.04 2.09 2.25 2vx5A1 GLU 384 HB3 0.08 -0.02 -0.02 -0.04 1.99 1.98 2vx5A1 GLU 384 HG2 0.22 -0.00 -0.00 -0.04 2.34 2.52 2vx5A1 GLU 384 HG3 0.08 0.02 -0.05 -0.04 2.34 2.34 2vx5A1 GLN 385 H 0.11 0.36 0.12 -0.55 8.47 8.51 2vx5A1 GLN 385 HA -0.20 0.06 0.57 -0.75 4.36 4.04 2vx5A1 GLN 385 HB2 -0.01 0.10 -0.11 -0.04 2.15 2.09 2vx5A1 GLN 385 HB3 0.06 0.01 0.03 -0.04 2.02 2.07 2vx5A1 GLN 385 HG2 0.27 0.02 -0.31 -0.04 2.40 2.34 2vx5A1 GLN 385 HG3 0.10 -0.03 -0.03 -0.04 2.39 2.39 2vx5A1 GLN 385 HE21 0.38 -0.02 -0.07 -0.04 6.97 7.23 2vx5A1 GLN 385 HE22 0.72 -0.03 -0.09 -0.04 7.69 8.24 2vx5A1 PHE 386 H -0.64 0.16 0.19 -0.55 8.34 7.51 2vx5A1 PHE 386 HA 0.14 0.33 0.67 -0.75 4.62 5.01 2vx5A1 PHE 386 HB2 0.13 0.04 0.18 -0.04 3.15 3.45 2vx5A1 PHE 386 HB3 0.05 0.17 0.03 -0.04 3.06 3.28 2vx5A1 PHE 386 HD2 0.01 0.06 -0.32 -0.04 7.28 7.00 2vx5A1 PHE 386 HE2 -0.00 0.02 -0.17 -0.04 7.38 7.19 2vx5A1 PHE 386 HZ 0.05 0.12 -0.04 -0.04 7.32 7.41 2vx5A1 PHE 387 H 0.51 0.13 0.07 -0.55 8.34 8.50 2vx5A1 PHE 387 HA 0.06 0.18 0.90 -0.75 4.62 5.00 2vx5A1 PHE 387 HB2 0.35 0.36 -0.09 -0.04 3.15 3.73 2vx5A1 PHE 387 HB3 0.26 -0.05 0.11 -0.04 3.06 3.34 2vx5A1 PHE 387 HD2 0.21 0.11 -0.39 -0.04 7.28 7.17 2vx5A1 PHE 387 HE2 0.18 0.03 -0.21 -0.04 7.38 7.35 2vx5A1 PHE 387 HZ -0.04 0.03 -0.10 -0.04 7.32 7.17 2vx5A1 ALA 388 H 0.34 -0.01 0.14 -0.55 8.40 8.32 2vx5A1 ALA 388 HA 0.12 0.21 0.77 -0.75 4.34 4.69 2vx5A1 ALA 388 HB3 -0.40 0.02 0.07 -0.04 1.41 1.06 2vx5A1 PRO 389 HA -0.21 0.08 0.51 -0.51 4.44 4.31 2vx5A1 PRO 389 HB2 -0.20 0.13 -0.02 -0.04 2.28 2.14 2vx5A1 PRO 389 HB3 -0.09 -0.10 -0.09 -0.04 2.02 1.70 2vx5A1 PRO 389 HG2 -0.47 0.11 -0.09 -0.04 2.03 1.54 2vx5A1 PRO 389 HG3 -0.41 0.03 -0.09 -0.04 2.03 1.52 2vx5A1 PRO 389 HD2 -1.76 0.13 0.14 -0.04 3.68 2.15 2vx5A1 PRO 389 HD3 -0.52 0.11 0.07 -0.04 3.65 3.27 2vx5A1 PHE 390 H -0.88 0.14 0.19 -0.55 8.34 7.23 2vx5A1 PHE 390 HA 0.01 0.24 0.58 -0.75 4.62 4.70 2vx5A1 PHE 390 HB2 0.08 0.12 0.13 -0.04 3.15 3.44 2vx5A1 PHE 390 HB3 -0.00 -0.07 0.10 -0.04 3.06 3.05 2vx5A1 PHE 390 HD2 -0.20 0.19 -0.18 -0.04 7.28 7.05 2vx5A1 PHE 390 HE2 -0.96 0.05 -0.07 -0.04 7.38 6.35 2vx5A1 PHE 390 HZ -0.18 0.04 -0.04 -0.04 7.32 7.10 2vx5A1 PRO 391 HA 0.04 0.01 0.43 -0.51 4.44 4.42 2vx5A1 PRO 391 HB2 0.10 0.02 0.07 -0.04 2.28 2.43 2vx5A1 PRO 391 HB3 0.05 0.11 0.07 -0.04 2.02 2.22 2vx5A1 PRO 391 HG2 0.08 0.05 0.04 -0.04 2.03 2.16 2vx5A1 PRO 391 HG3 0.07 0.21 -0.16 -0.04 2.03 2.10 2vx5A1 PRO 391 HD2 0.25 0.06 0.17 -0.04 3.68 4.12 2vx5A1 PRO 391 HD3 0.18 0.14 0.15 -0.04 3.65 4.07 2vx5A1 GLY 392 H 0.01 0.14 0.22 -0.55 8.43 8.26 2vx5A1 GLY 392 HA2 0.02 0.02 0.35 -0.51 4.01 3.89 2vx5A1 GLY 392 HA3 0.06 0.16 0.57 -0.51 4.01 4.29 2vx5A1 GLN 393 H -0.23 0.48 -0.23 -0.55 8.47 7.95 2vx5A1 GLN 393 HA -0.19 0.14 0.55 -0.75 4.36 4.11 2vx5A1 GLN 393 HB2 -1.53 0.05 0.13 -0.04 2.15 0.75 2vx5A1 GLN 393 HB3 -0.44 -0.13 0.09 -0.04 2.02 1.50 2vx5A1 GLN 393 HG2 -0.28 0.10 0.09 -0.04 2.40 2.27 2vx5A1 GLN 393 HG3 -0.79 0.01 -0.00 -0.04 2.39 1.57 2vx5A1 GLN 393 HE21 0.06 0.43 0.13 -0.04 6.97 7.54 2vx5A1 GLN 393 HE22 0.15 0.08 0.04 -0.04 7.69 7.93 2vx5A1 ALA 394 H -0.03 0.22 0.19 -0.55 8.40 8.24 2vx5A1 ALA 394 HA 0.01 0.14 0.19 -0.75 4.34 3.93 2vx5A1 ALA 394 HB3 0.02 0.05 0.12 -0.04 1.41 1.56 2vx5A1 THR 395 H 0.04 0.13 -0.27 -0.55 8.28 7.63 2vx5A1 THR 395 HA 0.16 0.12 0.74 -0.75 4.39 4.65 2vx5A1 THR 395 HB 0.47 -0.16 0.17 -0.04 4.32 4.76 2vx5A1 THR 395 HG23 0.08 0.02 -0.04 -0.04 1.22 1.24 2vx5A1 ALA 396 H 0.03 0.64 -0.32 -0.55 8.40 8.20 2vx5A1 ALA 396 HA 0.05 0.03 0.27 -0.75 4.34 3.93 2vx5A1 ALA 396 HB3 -0.01 0.05 0.07 -0.04 1.41 1.48 2vx5A1 ASP 397 H 0.07 0.21 -0.11 -0.55 8.40 8.01 2vx5A1 ASP 397 HA 0.05 0.17 0.45 -0.75 4.63 4.54 2vx5A1 ASP 397 HB2 0.06 -0.01 0.11 -0.04 2.71 2.82 2vx5A1 ASP 397 HB3 0.05 0.04 -0.02 -0.04 2.70 2.73 2vx5A1 ASP 398 H 0.15 0.10 -0.23 -0.55 8.40 7.87 2vx5A1 ASP 398 HA 0.14 0.14 0.52 -0.75 4.63 4.68 2vx5A1 ASP 398 HB2 0.18 0.03 0.17 -0.04 2.71 3.04 2vx5A1 ASP 398 HB3 0.40 0.05 0.13 -0.04 2.70 3.23 2vx5A1 PHE 399 H 0.21 0.47 -0.23 -0.55 8.34 8.23 2vx5A1 PHE 399 HA -0.55 -0.02 0.51 -0.75 4.62 3.81 2vx5A1 PHE 399 HB2 -0.63 -0.05 0.08 -0.04 3.15 2.50 2vx5A1 PHE 399 HB3 -0.26 0.18 0.12 -0.04 3.06 3.06 2vx5A1 PHE 399 HD2 -1.63 -0.01 -0.03 -0.04 7.28 5.57 2vx5A1 PHE 399 HE2 -0.91 0.04 0.01 -0.04 7.38 6.48 2vx5A1 PHE 399 HZ -0.44 -0.00 -0.03 -0.04 7.32 6.81 2vx5A1 LYS 400 H 0.04 0.45 -0.12 -0.55 8.42 8.23 2vx5A1 LYS 400 HA -0.15 0.07 0.49 -0.75 4.32 3.97 2vx5A1 LYS 400 HB2 0.01 0.10 0.21 -0.04 1.87 2.14 2vx5A1 LYS 400 HB3 -0.00 0.02 0.04 -0.04 1.79 1.80 2vx5A1 LYS 400 HG2 -0.05 0.07 0.01 -0.04 1.46 1.46 2vx5A1 LYS 400 HG3 0.01 0.05 0.03 -0.04 1.46 1.51 2vx5A1 LYS 400 HD2 0.01 0.04 -0.00 -0.04 1.69 1.69 2vx5A1 LYS 400 HD3 0.02 -0.13 0.02 -0.04 1.68 1.54 2vx5A1 LYS 400 HE2 0.00 -0.03 0.01 -0.04 2.99 2.93 2vx5A1 LYS 400 HE3 -0.01 0.08 0.04 -0.04 2.99 3.06 2vx5A1 ARG 401 H 0.04 0.34 -0.24 -0.55 8.46 8.04 2vx5A1 ARG 401 HA -0.02 0.09 0.42 -0.75 4.34 4.07 2vx5A1 ARG 401 HB2 0.10 0.03 0.17 -0.04 1.90 2.16 2vx5A1 ARG 401 HB3 0.05 -0.01 0.00 -0.04 1.80 1.80 2vx5A1 ARG 401 HG2 0.02 0.03 0.02 -0.04 1.67 1.70 2vx5A1 ARG 401 HG3 0.04 0.17 0.07 -0.04 1.67 1.91 2vx5A1 ARG 401 HD2 0.04 0.01 -0.00 -0.04 3.22 3.23 2vx5A1 ARG 401 HD3 0.03 0.01 -0.02 -0.04 3.22 3.20 2vx5A1 PHE 402 H 0.14 0.35 -0.21 -0.55 8.34 8.07 2vx5A1 PHE 402 HA -0.00 -0.00 0.41 -0.75 4.62 4.27 2vx5A1 PHE 402 HB2 0.15 -0.14 0.08 -0.04 3.15 3.20 2vx5A1 PHE 402 HB3 -0.36 0.17 0.20 -0.04 3.06 3.03 2vx5A1 PHE 402 HD2 -0.18 0.01 -0.10 -0.04 7.28 6.97 2vx5A1 PHE 402 HE2 -0.06 -0.02 -0.07 -0.04 7.38 7.19 2vx5A1 PHE 402 HZ 0.41 0.02 -0.10 -0.04 7.32 7.61 2vx5A1 TYR 403 H -0.26 0.54 -0.11 -0.55 8.29 7.91 2vx5A1 TYR 403 HA -0.84 0.01 0.40 -0.75 4.56 3.38 2vx5A1 TYR 403 HB2 -1.51 -0.13 0.07 -0.04 3.06 1.45 2vx5A1 TYR 403 HB3 -0.63 0.09 0.19 -0.04 2.98 2.60 2vx5A1 TYR 403 HD2 -1.07 -0.03 -0.01 -0.04 7.15 5.99 2vx5A1 TYR 403 HE2 -0.21 -0.06 -0.05 -0.04 6.85 6.49 2vx5A1 GLN 404 H -0.22 0.37 -0.28 -0.55 8.47 7.79 2vx5A1 GLN 404 HA -0.55 0.04 0.31 -0.75 4.36 3.41 2vx5A1 GLN 404 HB2 -0.12 -0.01 0.14 -0.04 2.15 2.11 2vx5A1 GLN 404 HB3 -0.15 -0.09 0.03 -0.04 2.02 1.77 2vx5A1 GLN 404 HG2 -0.18 -0.02 0.01 -0.04 2.40 2.17 2vx5A1 GLN 404 HG3 -0.08 0.16 0.04 -0.04 2.39 2.46 2vx5A1 GLN 404 HE21 -0.01 -0.07 -0.04 -0.04 6.97 6.80 2vx5A1 GLN 404 HE22 -0.00 0.04 -0.03 -0.04 7.69 7.66 2vx5A1 SER 405 H -0.21 0.27 -0.41 -0.55 8.46 7.56 2vx5A1 SER 405 HA -0.10 -0.10 0.45 -0.75 4.49 3.98 2vx5A1 SER 405 HB2 -0.08 -0.06 0.14 -0.04 3.95 3.90 2vx5A1 SER 405 HB3 -0.21 0.32 0.18 -0.04 3.93 4.18 2vx5A1 GLU 406 H -0.07 0.02 0.22 -0.55 8.60 8.23 2vx5A1 GLU 406 HA -0.05 0.17 0.44 -0.75 4.29 4.09 2vx5A1 GLU 406 HB2 -0.04 -0.04 0.17 -0.04 2.09 2.14 2vx5A1 GLU 406 HB3 -0.03 -0.06 0.11 -0.04 1.99 1.98 2vx5A1 GLU 406 HG2 0.04 0.06 0.10 -0.04 2.34 2.49 2vx5A1 GLU 406 HG3 0.00 -0.07 0.04 -0.04 2.34 2.27 2vx5A1 VAL 407 H -0.04 -0.11 -0.20 -0.55 8.24 7.34 2vx5A1 VAL 407 HA -0.03 0.29 0.42 -0.75 4.13 4.06 2vx5A1 VAL 407 HB -0.04 -0.14 0.05 -0.04 2.12 1.95 2vx5A1 VAL 407 HG13 -0.00 0.02 -0.24 -0.04 0.97 0.70 2vx5A1 VAL 407 HG23 -0.06 0.02 0.03 -0.04 0.95 0.89 2vx5A1 VAL 408 H -0.09 0.05 -0.28 -0.55 8.24 7.37 2vx5A1 VAL 408 HA 0.01 0.18 0.51 -0.75 4.13 4.07 2vx5A1 VAL 408 HB -0.34 0.29 0.14 -0.04 2.12 2.17 2vx5A1 VAL 408 HG13 -0.23 -0.06 -0.24 -0.04 0.97 0.40 2vx5A1 VAL 408 HG23 -0.53 -0.08 -0.04 -0.04 0.95 0.26 2vx5A1 LEU 409 H 0.11 0.61 0.38 -0.55 8.37 8.92 2vx5A1 LEU 409 HA 0.07 0.22 0.97 -0.75 4.35 4.86 2vx5A1 LEU 409 HB2 0.05 -0.14 0.07 -0.04 1.64 1.58 2vx5A1 LEU 409 HB3 0.02 0.05 -0.10 -0.04 1.64 1.58 2vx5A1 LEU 409 HG -0.04 0.08 -0.13 -0.04 1.64 1.51 2vx5A1 LEU 409 HD13 -0.24 -0.01 -0.08 -0.04 0.93 0.55 2vx5A1 LEU 409 HD23 -0.25 0.07 -0.13 -0.04 0.89 0.54 2vx5A1 PHE 410 H 0.33 0.24 0.13 -0.55 8.34 8.49 2vx5A1 PHE 410 HA 0.13 -0.02 0.87 -0.75 4.62 4.85 2vx5A1 PHE 410 HB2 0.28 0.06 0.03 -0.04 3.15 3.47 2vx5A1 PHE 410 HB3 0.09 0.11 0.09 -0.04 3.06 3.31 2vx5A1 PHE 410 HD2 -0.02 0.03 -0.45 -0.04 7.28 6.80 2vx5A1 PHE 410 HE2 -0.34 -0.00 -0.16 -0.04 7.38 6.84 2vx5A1 PHE 410 HZ -1.30 -0.07 -0.08 -0.04 7.32 5.83 2vx5A1 GLU 411 H 0.19 0.63 -0.06 -0.55 8.60 8.81 2vx5A1 GLU 411 HA 0.10 0.11 0.17 -0.75 4.29 3.91 2vx5A1 GLU 411 HB2 0.08 0.27 -0.18 -0.04 2.09 2.21 2vx5A1 GLU 411 HB3 0.14 -0.17 0.03 -0.04 1.99 1.95 2vx5A1 GLU 411 HG2 0.13 0.10 -0.18 -0.04 2.34 2.35 2vx5A1 GLU 411 HG3 0.17 0.04 -0.09 -0.04 2.34 2.42 2vx5A1 ASP 412 H 0.18 0.00 -0.26 -0.55 8.40 7.78 2vx5A1 ASP 412 HA 0.08 0.14 0.29 -0.75 4.63 4.39 2vx5A1 ASP 412 HB2 0.08 0.04 0.10 -0.04 2.71 2.89 2vx5A1 ASP 412 HB3 0.10 -0.08 0.08 -0.04 2.70 2.76 2vx5A1 GLU 413 H 0.10 0.33 -0.61 -0.55 8.60 7.88 2vx5A1 GLU 413 HA 0.00 0.15 0.70 -0.75 4.29 4.39 2vx5A1 GLU 413 HB2 0.03 -0.00 0.05 -0.04 2.09 2.13 2vx5A1 GLU 413 HB3 -0.05 0.06 0.10 -0.04 1.99 2.06 2vx5A1 GLU 413 HG2 -0.04 0.04 -0.14 -0.04 2.34 2.16 2vx5A1 GLU 413 HG3 0.11 -0.23 -0.18 -0.04 2.34 2.00 2vx5A1 LEU 414 H 0.04 0.27 -0.12 -0.55 8.37 8.01 2vx5A1 LEU 414 HA -0.03 0.05 0.42 -0.75 4.35 4.03 2vx5A1 LEU 414 HB2 0.04 0.07 0.11 -0.04 1.64 1.82 2vx5A1 LEU 414 HB3 0.00 0.16 0.02 -0.04 1.64 1.78 2vx5A1 LEU 414 HG 0.06 0.03 -0.08 -0.04 1.64 1.60 2vx5A1 LEU 414 HD13 0.07 -0.00 -0.02 -0.04 0.93 0.93 2vx5A1 LEU 414 HD23 0.01 -0.03 -0.07 -0.04 0.89 0.75 2vx5A1 PRO 415 HA -0.01 0.11 0.62 -0.51 4.44 4.65 2vx5A1 PRO 415 HB2 -0.01 0.05 0.00 -0.04 2.28 2.28 2vx5A1 PRO 415 HB3 -0.02 -0.00 0.10 -0.04 2.02 2.05 2vx5A1 PRO 415 HG2 -0.03 -0.01 -0.16 -0.04 2.03 1.79 2vx5A1 PRO 415 HG3 -0.04 0.02 0.01 -0.04 2.03 1.99 2vx5A1 PRO 415 HD2 -0.05 0.02 0.17 -0.04 3.68 3.78 2vx5A1 PRO 415 HD3 -0.09 0.20 0.19 -0.04 3.65 3.91 2vx5A1 PRO 416 HA 0.01 0.09 0.55 -0.51 4.44 4.58 2vx5A1 PRO 416 HB2 0.02 0.05 0.11 -0.04 2.28 2.41 2vx5A1 PRO 416 HB3 0.03 0.02 0.07 -0.04 2.02 2.09 2vx5A1 PRO 416 HG2 0.01 0.01 0.09 -0.04 2.03 2.10 2vx5A1 PRO 416 HG3 0.01 0.05 0.07 -0.04 2.03 2.12 2vx5A1 PRO 416 HD2 0.00 0.07 0.17 -0.04 3.68 3.88 2vx5A1 PRO 416 HD3 0.00 0.13 0.20 -0.04 3.65 3.95 2vx5A1 LEU 417 H -0.12 0.26 0.21 -0.55 8.37 8.18 2vx5A1 LEU 417 HA -0.13 0.13 0.29 -0.75 4.35 3.89 2vx5A1 LEU 417 HB2 -0.83 0.06 0.05 -0.04 1.64 0.88 2vx5A1 LEU 417 HB3 -0.45 -0.08 0.05 -0.04 1.64 1.12 2vx5A1 LEU 417 HG -0.11 0.27 0.03 -0.04 1.64 1.79 2vx5A1 LEU 417 HD13 -0.09 0.02 -0.02 -0.04 0.93 0.79 2vx5A1 LEU 417 HD23 -0.07 -0.02 -0.13 -0.04 0.89 0.63 2vx5A1 TYR 418 H 0.03 0.12 -0.26 -0.55 8.29 7.63 2vx5A1 TYR 418 HA 0.11 0.22 0.56 -0.75 4.56 4.70 2vx5A1 TYR 418 HB2 0.06 0.03 0.03 -0.04 3.06 3.14 2vx5A1 TYR 418 HB3 0.15 -0.08 0.17 -0.04 2.98 3.17 2vx5A1 TYR 418 HD2 0.10 0.08 0.02 -0.04 7.15 7.30 2vx5A1 TYR 418 HE2 0.16 0.04 -0.08 -0.04 6.85 6.93 2vx5A1 ARG 419 H 0.06 0.24 -0.57 -0.55 8.46 7.64 2vx5A1 ARG 419 HA 0.08 0.00 0.08 -0.75 4.34 3.75 2vx5A1 ARG 419 HB2 0.08 0.03 -0.10 -0.04 1.90 1.87 2vx5A1 ARG 419 HB3 0.05 -0.01 0.01 -0.04 1.80 1.82 2vx5A1 ARG 419 HG2 0.03 0.05 -0.03 -0.04 1.67 1.68 2vx5A1 ARG 419 HG3 0.04 0.08 -0.16 -0.04 1.67 1.59 2vx5A1 ARG 419 HD2 0.04 -0.03 -0.03 -0.04 3.22 3.16 2vx5A1 ARG 419 HD3 0.04 0.05 -0.04 -0.04 3.22 3.23