============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 50 rings ring int. center anis. iso. TYR 13 0.840 109.748 9.249 10.512 -99.200 -91.000 PHE 18 1.000 101.992 16.382 1.724 -99.200 -91.000 PHE 20 1.000 97.733 21.842 -0.798 -99.200 -91.000 PHE 27 1.000 102.032 21.686 4.244 -99.200 -91.000 TYR 28 0.840 94.215 22.182 6.535 -99.200 -91.000 TYR 39 0.840 104.557 25.313 6.730 -99.200 -91.000 PHE 46 1.000 104.362 21.529 9.822 -99.200 -91.000 PHE 49 1.000 91.729 21.630 11.021 -99.200 -91.000 TYR 51 0.840 93.570 15.902 17.869 -99.200 -91.000 TYR 55 0.840 88.637 5.923 21.844 -99.200 -91.000 TRP 56 1.040 96.335 11.846 18.736 -99.200 -91.000 TRP6 56 1.020 97.437 13.680 19.713 -99.200 -91.000 PHE 60 1.000 98.708 5.289 24.556 -99.200 -91.000 TYR 77 0.840 98.027 4.763 6.755 -99.200 -91.000 TYR 81 0.840 89.140 22.345 3.772 -99.200 -91.000 TYR 89 0.840 83.924 14.841 3.583 -99.200 -91.000 TYR 94 0.840 95.049 0.813 13.167 -99.200 -91.000 TYR 95 0.840 90.064 5.215 16.045 -99.200 -91.000 HIS 96 0.900 87.250 1.795 10.334 -99.200 -91.000 HIS 106 0.900 89.642 14.225 19.875 -99.200 -91.000 PHE 119 1.000 84.603 1.132 4.901 -99.200 -91.000 TRP 121 1.040 95.870 0.590 5.557 -99.200 -91.000 TRP6 121 1.020 97.772 -0.672 4.953 -99.200 -91.000 TYR 123 0.840 97.532 4.361 0.884 -99.200 -91.000 TYR 135 0.840 83.439 9.242 -6.292 -99.200 -91.000 PHE 136 1.000 85.252 5.295 1.311 -99.200 -91.000 TYR 143 0.840 96.366 -10.123 5.523 -99.200 -91.000 TYR 164 0.840 79.149 9.357 3.662 -99.200 -91.000 HIS 179 0.900 97.291 -7.923 -6.922 -99.200 -91.000 PHE 192 1.000 88.182 9.867 -15.608 -99.200 -91.000 PHE 198 1.000 102.720 -1.086 -4.309 -99.200 -91.000 HIS 201 0.900 103.552 -3.679 -10.675 -99.200 -91.000 TYR 206 0.840 82.602 2.358 -11.191 -99.200 -91.000 TRP 207 1.040 84.167 4.487 -18.363 -99.200 -91.000 TRP6 207 1.020 84.804 6.575 -19.326 -99.200 -91.000 HIS 235 0.900 97.106 17.121 -18.002 -99.200 -91.000 PHE 236 1.000 93.364 12.460 -13.506 -99.200 -91.000 TRP 237 1.040 101.671 15.544 -11.064 -99.200 -91.000 TRP6 237 1.020 103.801 14.945 -11.923 -99.200 -91.000 HIS 249 0.900 111.258 -6.715 2.760 -99.200 -91.000 PHE 259 1.000 97.617 8.894 -14.584 -99.200 -91.000 PHE 262 1.000 91.789 11.764 -23.871 -99.200 -91.000 PHE 275 1.000 111.398 12.879 -0.553 -99.200 -91.000 HIS 279 0.900 108.636 0.351 -1.762 -99.200 -91.000 PHE 280 1.000 106.835 8.856 -4.784 -99.200 -91.000 HIS 286 0.900 97.507 23.945 -3.590 -99.200 -91.000 TYR 291 0.840 102.843 21.048 -1.204 -99.200 -91.000 PHE 296 1.000 109.154 3.893 4.361 -99.200 -91.000 HIS 297 0.900 113.172 10.219 4.179 -99.200 -91.000 TYR 305 0.840 110.379 18.591 -14.241 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2vaqA1 PRO 29 HA -0.03 -0.04 0.16 -0.51 4.44 4.01 2vaqA1 ILE 30 H -0.14 0.10 0.13 -0.55 8.25 7.78 2vaqA1 ILE 30 HA 0.01 0.17 0.33 -0.75 4.18 3.94 2vaqA1 ILE 30 HB -0.02 0.03 -0.03 -0.04 1.89 1.83 2vaqA1 ILE 30 HG12 -0.04 -0.01 -0.17 -0.04 1.49 1.23 2vaqA1 ILE 30 HG13 -0.01 0.05 -0.34 -0.04 1.21 0.87 2vaqA1 ILE 30 HG23 -0.06 -0.01 0.04 -0.04 0.93 0.87 2vaqA1 ILE 30 HD13 -0.02 -0.00 -0.07 -0.04 0.88 0.74 2vaqA1 LEU 31 H 0.02 0.16 0.17 -0.55 8.37 8.18 2vaqA1 LEU 31 HA 0.05 0.43 1.32 -0.75 4.35 5.39 2vaqA1 LEU 31 HB2 0.04 -0.05 0.14 -0.04 1.64 1.73 2vaqA1 LEU 31 HB3 0.03 0.04 -0.07 -0.04 1.64 1.60 2vaqA1 LEU 31 HG 0.18 -0.04 -0.24 -0.04 1.64 1.50 2vaqA1 LEU 31 HD13 0.03 0.01 -0.04 -0.04 0.93 0.89 2vaqA1 LEU 31 HD23 0.06 0.02 -0.10 -0.04 0.89 0.84 2vaqA1 LYS 32 H 0.00 0.38 0.26 -0.55 8.42 8.52 2vaqA1 LYS 32 HA -0.01 0.12 0.83 -0.75 4.32 4.51 2vaqA1 LYS 32 HB2 -0.01 0.01 0.11 -0.04 1.87 1.93 2vaqA1 LYS 32 HB3 -0.03 -0.07 0.02 -0.04 1.79 1.67 2vaqA1 LYS 32 HG2 -0.02 0.01 0.09 -0.04 1.46 1.51 2vaqA1 LYS 32 HG3 -0.01 -0.00 0.03 -0.04 1.46 1.44 2vaqA1 LYS 32 HD2 -0.03 -0.03 -0.12 -0.04 1.69 1.47 2vaqA1 LYS 32 HD3 -0.02 0.02 -0.05 -0.04 1.68 1.58 2vaqA1 LYS 32 HE2 -0.02 -0.00 -0.03 -0.04 2.99 2.90 2vaqA1 LYS 32 HE3 -0.02 -0.01 -0.04 -0.04 2.99 2.89 2vaqA1 GLU 33 H -0.01 0.21 0.16 -0.55 8.60 8.41 2vaqA1 GLU 33 HA -0.04 0.26 1.09 -0.75 4.29 4.84 2vaqA1 GLU 33 HB2 -0.00 0.02 -0.10 -0.04 2.09 1.97 2vaqA1 GLU 33 HB3 -0.00 -0.04 0.08 -0.04 1.99 1.98 2vaqA1 GLU 33 HG2 0.01 -0.02 -0.36 -0.04 2.34 1.93 2vaqA1 GLU 33 HG3 0.02 0.04 0.01 -0.04 2.34 2.37 2vaqA1 ILE 34 H -0.07 0.77 0.32 -0.55 8.25 8.72 2vaqA1 ILE 34 HA -0.03 0.15 0.91 -0.75 4.18 4.46 2vaqA1 ILE 34 HB -0.12 -0.08 0.07 -0.04 1.89 1.73 2vaqA1 ILE 34 HG12 -0.04 0.04 -0.26 -0.04 1.49 1.19 2vaqA1 ILE 34 HG13 -0.09 0.02 -0.18 -0.04 1.21 0.93 2vaqA1 ILE 34 HG23 -0.03 0.00 -0.09 -0.04 0.93 0.77 2vaqA1 ILE 34 HD13 -0.05 -0.00 -0.09 -0.04 0.88 0.70 2vaqA1 LEU 35 H -0.01 0.22 0.12 -0.55 8.37 8.15 2vaqA1 LEU 35 HA 0.01 0.34 1.05 -0.75 4.35 4.99 2vaqA1 LEU 35 HB2 -0.01 -0.02 0.10 -0.04 1.64 1.67 2vaqA1 LEU 35 HB3 -0.00 -0.02 -0.06 -0.04 1.64 1.51 2vaqA1 LEU 35 HG -0.01 0.00 -0.41 -0.04 1.64 1.18 2vaqA1 LEU 35 HD13 -0.06 0.00 -0.07 -0.04 0.93 0.77 2vaqA1 LEU 35 HD23 -0.02 0.02 -0.06 -0.04 0.89 0.79 2vaqA1 ILE 36 H 0.03 0.86 0.21 -0.55 8.25 8.79 2vaqA1 ILE 36 HA 0.05 0.12 0.83 -0.75 4.18 4.42 2vaqA1 ILE 36 HB 0.06 -0.03 0.13 -0.04 1.89 2.02 2vaqA1 ILE 36 HG12 -0.03 0.05 -0.15 -0.04 1.49 1.32 2vaqA1 ILE 36 HG13 -0.04 -0.03 -0.23 -0.04 1.21 0.87 2vaqA1 ILE 36 HG23 -0.08 0.02 -0.16 -0.04 0.93 0.67 2vaqA1 ILE 36 HD13 -0.23 -0.01 -0.10 -0.04 0.88 0.49 2vaqA1 GLU 37 H 0.09 0.16 0.16 -0.55 8.60 8.46 2vaqA1 GLU 37 HA 0.06 0.06 0.55 -0.75 4.29 4.20 2vaqA1 GLU 37 HB2 0.06 0.11 0.05 -0.04 2.09 2.28 2vaqA1 GLU 37 HB3 0.06 -0.03 0.08 -0.04 1.99 2.05 2vaqA1 GLU 37 HG2 0.09 -0.04 0.12 -0.04 2.34 2.48 2vaqA1 GLU 37 HG3 0.13 -0.01 -0.03 -0.04 2.34 2.38 2vaqA1 ALA 38 H -0.01 0.64 0.41 -0.55 8.40 8.89 2vaqA1 ALA 38 HA -0.35 0.09 0.79 -0.75 4.34 4.11 2vaqA1 ALA 38 HB3 -0.41 -0.01 -0.06 -0.04 1.41 0.89 2vaqA1 PRO 39 HA -0.02 0.25 0.77 -0.51 4.44 4.93 2vaqA1 PRO 39 HB2 -0.01 -0.11 0.09 -0.04 2.28 2.21 2vaqA1 PRO 39 HB3 0.01 0.07 0.09 -0.04 2.02 2.14 2vaqA1 PRO 39 HG2 -0.16 -0.02 -0.11 -0.04 2.03 1.69 2vaqA1 PRO 39 HG3 -0.02 0.04 -0.04 -0.04 2.03 1.96 2vaqA1 PRO 39 HD2 -0.95 0.04 0.07 -0.04 3.68 2.81 2vaqA1 PRO 39 HD3 -0.21 0.12 0.08 -0.04 3.65 3.60 2vaqA1 SER 40 H 0.03 0.05 0.10 -0.55 8.46 8.09 2vaqA1 SER 40 HA 0.06 0.03 0.34 -0.75 4.49 4.17 2vaqA1 SER 40 HB2 0.06 -0.09 0.08 -0.04 3.95 3.96 2vaqA1 SER 40 HB3 -0.01 0.15 -0.08 -0.04 3.93 3.95 2vaqA1 TYR 41 H 0.07 0.13 0.30 -0.55 8.29 8.24 2vaqA1 TYR 41 HA -0.02 0.14 0.68 -0.75 4.56 4.61 2vaqA1 TYR 41 HB2 -0.01 0.04 -0.38 -0.04 3.06 2.67 2vaqA1 TYR 41 HB3 -0.03 -0.03 -0.08 -0.04 2.98 2.81 2vaqA1 TYR 41 HD2 -0.02 0.06 -0.04 -0.04 7.15 7.11 2vaqA1 TYR 41 HE2 0.00 0.03 -0.07 -0.04 6.85 6.77 2vaqA1 ALA 42 H -0.95 0.49 0.24 -0.55 8.40 7.62 2vaqA1 ALA 42 HA -0.30 0.11 0.33 -0.75 4.34 3.72 2vaqA1 ALA 42 HB3 -0.12 0.04 0.08 -0.04 1.41 1.36 2vaqA1 PRO 43 HA -0.13 0.27 0.54 -0.51 4.44 4.61 2vaqA1 PRO 43 HB2 0.11 -0.01 0.02 -0.04 2.28 2.36 2vaqA1 PRO 43 HB3 -0.02 -0.01 -0.09 -0.04 2.02 1.86 2vaqA1 PRO 43 HG2 0.10 0.06 0.04 -0.04 2.03 2.19 2vaqA1 PRO 43 HG3 0.05 -0.06 -0.43 -0.04 2.03 1.55 2vaqA1 PRO 43 HD2 -0.12 0.12 0.02 -0.04 3.68 3.67 2vaqA1 PRO 43 HD3 -0.13 0.06 -0.22 -0.04 3.65 3.33 2vaqA1 ASN 44 H -0.23 0.48 0.38 -0.55 8.53 8.61 2vaqA1 ASN 44 HA -0.14 -0.02 0.73 -0.75 4.76 4.58 2vaqA1 ASN 44 HB2 -0.07 -0.13 -0.03 -0.04 2.88 2.61 2vaqA1 ASN 44 HB3 -0.13 0.17 -0.10 -0.04 2.79 2.69 2vaqA1 ASN 44 HD21 -0.28 -0.01 0.07 -0.04 7.03 6.77 2vaqA1 ASN 44 HD22 -0.03 -0.10 -0.01 -0.04 7.74 7.56 2vaqA1 SER 45 H -0.52 0.12 0.14 -0.55 8.46 7.65 2vaqA1 SER 45 HA -0.49 0.12 0.32 -0.75 4.49 3.68 2vaqA1 SER 45 HB2 -0.16 -0.08 0.21 -0.04 3.95 3.88 2vaqA1 SER 45 HB3 -0.21 0.32 0.02 -0.04 3.93 4.02 2vaqA1 PHE 46 H -0.11 0.29 0.21 -0.55 8.34 8.18 2vaqA1 PHE 46 HA -0.14 0.47 1.12 -0.75 4.62 5.31 2vaqA1 PHE 46 HB2 -0.23 -0.05 -0.09 -0.04 3.15 2.75 2vaqA1 PHE 46 HB3 -0.66 0.02 -0.06 -0.04 3.06 2.32 2vaqA1 PHE 46 HD2 -0.12 0.03 -0.20 -0.04 7.28 6.95 2vaqA1 PHE 46 HE2 0.00 -0.04 -0.50 -0.04 7.38 6.81 2vaqA1 PHE 46 HZ 0.01 0.21 -0.14 -0.04 7.32 7.36 2vaqA1 THR 47 H -0.11 0.44 0.31 -0.55 8.28 8.37 2vaqA1 THR 47 HA -0.07 0.14 0.31 -0.75 4.39 4.01 2vaqA1 THR 47 HB 0.05 0.37 0.16 -0.04 4.32 4.85 2vaqA1 THR 47 HG23 -0.02 -0.04 -0.39 -0.04 1.22 0.74 2vaqA1 PHE 48 H 0.17 0.24 0.22 -0.55 8.34 8.41 2vaqA1 PHE 48 HA 0.05 0.13 0.91 -0.75 4.62 4.95 2vaqA1 PHE 48 HB2 -0.03 -0.02 0.06 -0.04 3.15 3.13 2vaqA1 PHE 48 HB3 -0.12 0.10 0.03 -0.04 3.06 3.03 2vaqA1 PHE 48 HD2 -0.22 0.08 -0.05 -0.04 7.28 7.05 2vaqA1 PHE 48 HE2 -0.44 0.03 -0.19 -0.04 7.38 6.74 2vaqA1 PHE 48 HZ -1.66 0.02 -0.17 -0.04 7.32 5.47 2vaqA1 ASP 49 H 0.04 0.17 0.11 -0.55 8.40 8.17 2vaqA1 ASP 49 HA -1.17 0.18 0.70 -0.75 4.63 3.60 2vaqA1 ASP 49 HB2 -0.50 -0.03 0.15 -0.04 2.71 2.29 2vaqA1 ASP 49 HB3 -0.59 0.10 0.02 -0.04 2.70 2.19 2vaqA1 SER 50 H -0.13 0.19 0.15 -0.55 8.46 8.12 2vaqA1 SER 50 HA 0.02 0.13 0.39 -0.75 4.49 4.27 2vaqA1 SER 50 HB2 0.04 0.05 0.08 -0.04 3.95 4.08 2vaqA1 SER 50 HB3 0.07 -0.01 0.12 -0.04 3.93 4.07 2vaqA1 THR 51 H -0.04 -0.01 -0.23 -0.55 8.28 7.46 2vaqA1 THR 51 HA 0.00 0.10 0.35 -0.75 4.39 4.09 2vaqA1 THR 51 HB -0.03 -0.07 -0.05 -0.04 4.32 4.14 2vaqA1 THR 51 HG23 -0.02 0.02 -0.09 -0.04 1.22 1.09 2vaqA1 ASN 52 H 0.02 0.12 -0.49 -0.55 8.53 7.63 2vaqA1 ASN 52 HA 0.12 0.01 0.22 -0.75 4.76 4.36 2vaqA1 ASN 52 HB2 0.05 0.07 -0.29 -0.04 2.88 2.67 2vaqA1 ASN 52 HB3 0.05 0.09 0.19 -0.04 2.79 3.07 2vaqA1 ASN 52 HD21 -0.06 -0.11 0.01 -0.04 7.03 6.84 2vaqA1 ASN 52 HD22 0.01 0.04 -0.00 -0.04 7.74 7.74 2vaqA1 LYS 53 H 0.00 0.07 -0.25 -0.55 8.42 7.69 2vaqA1 LYS 53 HA 0.01 0.11 0.74 -0.75 4.32 4.42 2vaqA1 LYS 53 HB2 -0.03 0.09 -0.09 -0.04 1.87 1.80 2vaqA1 LYS 53 HB3 -0.06 -0.09 -0.01 -0.04 1.79 1.59 2vaqA1 LYS 53 HG2 -0.09 -0.04 -0.02 -0.04 1.46 1.26 2vaqA1 LYS 53 HG3 -0.14 0.05 -0.20 -0.04 1.46 1.12 2vaqA1 LYS 53 HD2 -0.12 0.09 0.01 -0.04 1.69 1.64 2vaqA1 LYS 53 HD3 -0.06 -0.04 0.02 -0.04 1.68 1.56 2vaqA1 LYS 53 HE2 -0.04 -0.02 0.02 -0.04 2.99 2.90 2vaqA1 LYS 53 HE3 -0.04 0.02 -0.01 -0.04 2.99 2.93 2vaqA1 GLY 54 H 0.06 0.09 -0.04 -0.55 8.43 7.99 2vaqA1 GLY 54 HA2 0.17 -0.07 0.17 -0.51 4.01 3.78 2vaqA1 GLY 54 HA3 -0.21 0.34 0.35 -0.51 4.01 3.98 2vaqA1 PHE 55 H -0.51 0.34 0.31 -0.55 8.34 7.92 2vaqA1 PHE 55 HA -0.25 0.09 0.83 -0.75 4.62 4.54 2vaqA1 PHE 55 HB2 -0.81 0.08 0.03 -0.04 3.15 2.41 2vaqA1 PHE 55 HB3 -0.15 0.04 -0.53 -0.04 3.06 2.38 2vaqA1 PHE 55 HD2 0.10 0.06 -0.45 -0.04 7.28 6.94 2vaqA1 PHE 55 HE2 0.01 0.01 -0.18 -0.04 7.38 7.17 2vaqA1 PHE 55 HZ 0.02 0.03 -0.13 -0.04 7.32 7.20 2vaqA1 TYR 56 H 0.08 0.69 0.39 -0.55 8.29 8.90 2vaqA1 TYR 56 HA -0.04 0.34 1.20 -0.75 4.56 5.30 2vaqA1 TYR 56 HB2 -0.09 -0.13 -0.00 -0.04 3.06 2.81 2vaqA1 TYR 56 HB3 -0.05 0.03 -0.08 -0.04 2.98 2.84 2vaqA1 TYR 56 HD2 -0.27 0.09 -0.14 -0.04 7.15 6.78 2vaqA1 TYR 56 HE2 -1.07 -0.07 -0.12 -0.04 6.85 5.56 2vaqA1 THR 57 H 0.14 0.59 0.33 -0.55 8.28 8.80 2vaqA1 THR 57 HA 0.02 0.31 0.85 -0.75 4.39 4.81 2vaqA1 THR 57 HB 0.58 0.03 -0.09 -0.04 4.32 4.80 2vaqA1 THR 57 HG23 0.26 -0.03 -0.17 -0.04 1.22 1.24 2vaqA1 SER 58 H -0.18 0.22 0.17 -0.55 8.46 8.12 2vaqA1 SER 58 HA -0.10 0.19 1.06 -0.75 4.49 4.89 2vaqA1 SER 58 HB2 -0.13 0.13 -0.07 -0.04 3.95 3.83 2vaqA1 SER 58 HB3 -0.09 -0.09 -0.19 -0.04 3.93 3.51 2vaqA1 VAL 59 H -0.11 0.50 0.24 -0.55 8.24 8.32 2vaqA1 VAL 59 HA -0.11 0.50 1.04 -0.75 4.13 4.80 2vaqA1 VAL 59 HB -0.04 -0.17 0.10 -0.04 2.12 1.97 2vaqA1 VAL 59 HG13 -0.12 0.03 -0.46 -0.04 0.97 0.38 2vaqA1 VAL 59 HG23 -0.08 -0.04 -0.14 -0.04 0.95 0.65 2vaqA1 GLN 60 H -0.02 0.73 0.34 -0.55 8.47 8.98 2vaqA1 GLN 60 HA -0.03 0.07 0.33 -0.75 4.36 3.97 2vaqA1 GLN 60 HB2 0.11 0.16 0.10 -0.04 2.15 2.47 2vaqA1 GLN 60 HB3 0.07 -0.04 0.11 -0.04 2.02 2.12 2vaqA1 GLN 60 HG2 0.09 -0.02 -0.01 -0.04 2.40 2.42 2vaqA1 GLN 60 HG3 0.03 0.04 -0.12 -0.04 2.39 2.30 2vaqA1 GLN 60 HE21 0.02 -0.03 0.02 -0.04 6.97 6.93 2vaqA1 GLN 60 HE22 0.02 -0.01 -0.04 -0.04 7.69 7.61 2vaqA1 ASP 61 H 0.07 -0.04 -0.13 -0.55 8.40 7.75 2vaqA1 ASP 61 HA 0.11 0.22 0.42 -0.75 4.63 4.63 2vaqA1 ASP 61 HB2 0.24 0.32 0.18 -0.04 2.71 3.41 2vaqA1 ASP 61 HB3 0.12 0.01 0.18 -0.04 2.70 2.96 2vaqA1 GLY 62 H 0.05 0.52 -0.47 -0.55 8.43 7.98 2vaqA1 GLY 62 HA2 0.06 -0.22 0.08 -0.51 4.01 3.42 2vaqA1 GLY 62 HA3 0.25 0.34 0.30 -0.51 4.01 4.39 2vaqA1 ARG 63 H -0.09 0.00 -0.43 -0.55 8.46 7.39 2vaqA1 ARG 63 HA -0.60 0.22 0.85 -0.75 4.34 4.06 2vaqA1 ARG 63 HB2 -0.25 -0.11 -0.09 -0.04 1.90 1.41 2vaqA1 ARG 63 HB3 -0.47 0.06 -0.07 -0.04 1.80 1.27 2vaqA1 ARG 63 HG2 -1.40 0.07 -0.06 -0.04 1.67 0.24 2vaqA1 ARG 63 HG3 -0.67 0.01 -0.11 -0.04 1.67 0.86 2vaqA1 ARG 63 HD2 -0.29 -0.01 -0.09 -0.04 3.22 2.78 2vaqA1 ARG 63 HD3 -0.37 0.01 -0.07 -0.04 3.22 2.74 2vaqA1 VAL 64 H -0.37 0.73 0.30 -0.55 8.24 8.35 2vaqA1 VAL 64 HA -0.09 0.21 0.73 -0.75 4.13 4.23 2vaqA1 VAL 64 HB -0.08 -0.07 0.05 -0.04 2.12 1.98 2vaqA1 VAL 64 HG13 0.14 0.01 -0.30 -0.04 0.97 0.78 2vaqA1 VAL 64 HG23 -0.06 -0.00 -0.19 -0.04 0.95 0.66 2vaqA1 ILE 65 H -0.02 0.71 0.26 -0.55 8.25 8.66 2vaqA1 ILE 65 HA -0.03 0.10 1.08 -0.75 4.18 4.58 2vaqA1 ILE 65 HB 0.02 0.06 -0.04 -0.04 1.89 1.89 2vaqA1 ILE 65 HG12 -0.09 0.08 -0.09 -0.04 1.49 1.35 2vaqA1 ILE 65 HG13 0.02 -0.04 -0.29 -0.04 1.21 0.87 2vaqA1 ILE 65 HG23 -0.13 -0.04 -0.29 -0.04 0.93 0.44 2vaqA1 ILE 65 HD13 -0.34 -0.01 -0.19 -0.04 0.88 0.30 2vaqA1 LYS 66 H -0.02 0.64 0.24 -0.55 8.42 8.73 2vaqA1 LYS 66 HA -0.40 0.29 1.19 -0.75 4.32 4.64 2vaqA1 LYS 66 HB2 -0.47 -0.05 -0.15 -0.04 1.87 1.15 2vaqA1 LYS 66 HB3 -0.30 0.02 0.01 -0.04 1.79 1.48 2vaqA1 LYS 66 HG2 -0.70 0.20 -0.21 -0.04 1.46 0.72 2vaqA1 LYS 66 HG3 -1.80 -0.08 -0.16 -0.04 1.46 -0.62 2vaqA1 LYS 66 HD2 -0.63 -0.03 -0.11 -0.04 1.69 0.88 2vaqA1 LYS 66 HD3 -0.38 -0.02 -0.16 -0.04 1.68 1.08 2vaqA1 LYS 66 HE2 -0.49 0.22 -0.07 -0.04 2.99 2.61 2vaqA1 LYS 66 HE3 -0.61 -0.14 -0.11 -0.04 2.99 2.09 2vaqA1 TYR 67 H -0.55 0.53 0.27 -0.55 8.29 8.00 2vaqA1 TYR 67 HA -0.95 0.09 0.56 -0.75 4.56 3.51 2vaqA1 TYR 67 HB2 -1.41 0.06 0.04 -0.04 3.06 1.70 2vaqA1 TYR 67 HB3 -1.57 -0.16 0.19 -0.04 2.98 1.40 2vaqA1 TYR 67 HD2 -1.11 0.01 -0.11 -0.04 7.15 5.90 2vaqA1 TYR 67 HE2 -0.20 0.08 -0.09 -0.04 6.85 6.60 2vaqA1 GLU 68 H -0.65 0.61 0.15 -0.55 8.60 8.17 2vaqA1 GLU 68 HA -0.41 0.17 0.70 -0.75 4.29 4.00 2vaqA1 GLU 68 HB2 -0.40 -0.01 0.04 -0.04 2.09 1.69 2vaqA1 GLU 68 HB3 -0.28 -0.07 0.06 -0.04 1.99 1.66 2vaqA1 GLU 68 HG2 -0.26 0.23 0.01 -0.04 2.34 2.28 2vaqA1 GLU 68 HG3 -0.18 -0.04 -0.05 -0.04 2.34 2.03 2vaqA1 GLY 69 H -2.24 0.02 -0.11 -0.55 8.43 5.55 2vaqA1 GLY 69 HA2 -0.95 0.06 0.30 -0.51 4.01 2.91 2vaqA1 GLY 69 HA3 -0.44 0.23 0.79 -0.51 4.01 4.08 2vaqA1 PRO 70 HA 0.04 0.07 0.26 -0.51 4.44 4.30 2vaqA1 PRO 70 HB2 -0.02 0.08 -0.06 -0.04 2.28 2.24 2vaqA1 PRO 70 HB3 0.03 0.06 0.08 -0.04 2.02 2.14 2vaqA1 PRO 70 HG2 -0.05 0.03 0.08 -0.04 2.03 2.05 2vaqA1 PRO 70 HG3 0.01 0.09 0.08 -0.04 2.03 2.16 2vaqA1 PRO 70 HD2 -0.14 0.16 0.24 -0.04 3.68 3.90 2vaqA1 PRO 70 HD3 0.07 0.15 0.17 -0.04 3.65 4.00 2vaqA1 ASN 71 H -0.11 0.05 -0.26 -0.55 8.53 7.66 2vaqA1 ASN 71 HA -0.06 0.06 0.45 -0.75 4.76 4.45 2vaqA1 ASN 71 HB2 -0.09 0.05 -0.04 -0.04 2.88 2.76 2vaqA1 ASN 71 HB3 -0.07 -0.01 0.05 -0.04 2.79 2.72 2vaqA1 ASN 71 HD21 -0.22 0.32 -0.14 -0.04 7.03 6.95 2vaqA1 ASN 71 HD22 -0.15 0.04 -0.06 -0.04 7.74 7.53 2vaqA1 SER 72 H -0.21 0.10 -0.13 -0.55 8.46 7.68 2vaqA1 SER 72 HA -0.08 0.15 0.52 -0.75 4.49 4.33 2vaqA1 SER 72 HB2 -0.20 0.06 -0.02 -0.04 3.95 3.75 2vaqA1 SER 72 HB3 -0.10 0.01 0.00 -0.04 3.93 3.80 2vaqA1 GLY 73 H -0.30 0.70 -0.01 -0.55 8.43 8.27 2vaqA1 GLY 73 HA2 -0.19 -0.08 0.25 -0.51 4.01 3.48 2vaqA1 GLY 73 HA3 -0.03 0.11 0.60 -0.51 4.01 4.18 2vaqA1 PHE 74 H 0.27 0.11 0.15 -0.55 8.34 8.32 2vaqA1 PHE 74 HA -0.07 0.26 0.52 -0.75 4.62 4.57 2vaqA1 PHE 74 HB2 0.00 -0.01 0.00 -0.04 3.15 3.11 2vaqA1 PHE 74 HB3 -0.05 -0.05 -0.05 -0.04 3.06 2.88 2vaqA1 PHE 74 HD2 -0.03 0.01 -0.19 -0.04 7.28 7.02 2vaqA1 PHE 74 HE2 -0.09 0.17 -0.07 -0.04 7.38 7.36 2vaqA1 PHE 74 HZ -0.10 0.02 -0.16 -0.04 7.32 7.03 2vaqA1 VAL 75 H 0.07 0.38 0.29 -0.55 8.24 8.43 2vaqA1 VAL 75 HA 0.04 0.07 0.49 -0.75 4.13 3.98 2vaqA1 VAL 75 HB 0.01 0.01 0.10 -0.04 2.12 2.20 2vaqA1 VAL 75 HG13 -0.02 0.02 -0.13 -0.04 0.97 0.79 2vaqA1 VAL 75 HG23 -0.05 0.03 -0.07 -0.04 0.95 0.82 2vaqA1 ASP 76 H 0.02 0.12 0.12 -0.55 8.40 8.10 2vaqA1 ASP 76 HA -0.12 -0.02 0.46 -0.75 4.63 4.21 2vaqA1 ASP 76 HB2 0.01 0.01 0.10 -0.04 2.71 2.79 2vaqA1 ASP 76 HB3 -0.17 0.06 -0.06 -0.04 2.70 2.48 2vaqA1 PHE 77 H -0.18 0.31 0.39 -0.55 8.34 8.30 2vaqA1 PHE 77 HA -0.13 0.25 0.89 -0.75 4.62 4.87 2vaqA1 PHE 77 HB2 -0.05 -0.02 -0.11 -0.04 3.15 2.92 2vaqA1 PHE 77 HB3 -0.07 0.05 -0.05 -0.04 3.06 2.95 2vaqA1 PHE 77 HD2 0.02 0.01 -0.13 -0.04 7.28 7.15 2vaqA1 PHE 77 HE2 0.02 0.08 -0.14 -0.04 7.38 7.30 2vaqA1 PHE 77 HZ 0.09 0.10 -0.09 -0.04 7.32 7.37 2vaqA1 ALA 78 H -0.35 0.63 0.41 -0.55 8.40 8.54 2vaqA1 ALA 78 HA -0.70 0.27 0.85 -0.75 4.34 4.01 2vaqA1 ALA 78 HB3 -0.34 -0.00 -0.12 -0.04 1.41 0.91 2vaqA1 TYR 79 H -0.28 0.60 0.14 -0.55 8.29 8.20 2vaqA1 TYR 79 HA -0.33 0.17 0.77 -0.75 4.56 4.41 2vaqA1 TYR 79 HB2 -0.30 0.10 -0.09 -0.04 3.06 2.73 2vaqA1 TYR 79 HB3 -0.28 0.04 0.00 -0.04 2.98 2.70 2vaqA1 TYR 79 HD2 -1.31 0.03 -0.30 -0.04 7.15 5.53 2vaqA1 TYR 79 HE2 -0.85 -0.03 -0.17 -0.04 6.85 5.76 2vaqA1 ALA 80 H -0.04 0.24 0.08 -0.55 8.40 8.13 2vaqA1 ALA 80 HA -0.02 0.08 0.41 -0.75 4.34 4.05 2vaqA1 ALA 80 HB3 0.06 -0.00 -0.02 -0.04 1.41 1.40 2vaqA1 SER 81 H -0.09 0.09 -0.12 -0.55 8.46 7.80 2vaqA1 SER 81 HA -0.88 0.20 0.32 -0.75 4.49 3.37 2vaqA1 SER 81 HB2 -1.06 -0.02 -0.23 -0.04 3.95 2.59 2vaqA1 SER 81 HB3 -0.05 0.13 -0.06 -0.04 3.93 3.90 2vaqA1 PRO 82 HA -0.26 0.07 0.49 -0.51 4.44 4.24 2vaqA1 PRO 82 HB2 -0.63 0.01 -0.03 -0.04 2.28 1.59 2vaqA1 PRO 82 HB3 -0.32 0.04 0.14 -0.04 2.02 1.84 2vaqA1 PRO 82 HG2 -1.80 0.01 0.03 -0.04 2.03 0.23 2vaqA1 PRO 82 HG3 -0.45 0.04 0.07 -0.04 2.03 1.65 2vaqA1 PRO 82 HD2 -0.51 0.04 0.21 -0.04 3.68 3.38 2vaqA1 PRO 82 HD3 -0.18 0.24 0.22 -0.04 3.65 3.89 2vaqA1 TYR 83 H -0.21 -0.01 -0.72 -0.55 8.29 6.79 2vaqA1 TYR 83 HA -0.07 0.16 0.43 -0.75 4.56 4.33 2vaqA1 TYR 83 HB2 -0.01 0.30 -0.04 -0.04 3.06 3.26 2vaqA1 TYR 83 HB3 -0.06 -0.07 0.04 -0.04 2.98 2.86 2vaqA1 TYR 83 HD2 0.04 0.10 -0.05 -0.04 7.15 7.20 2vaqA1 TYR 83 HE2 0.17 0.01 -0.03 -0.04 6.85 6.96 2vaqA1 TRP 84 H 0.24 0.28 -0.19 -0.55 7.97 7.75 2vaqA1 TRP 84 HA 0.04 0.01 0.43 -0.75 4.62 4.35 2vaqA1 TRP 84 HB2 -0.03 0.05 0.11 -0.04 3.23 3.32 2vaqA1 TRP 84 HB3 -0.47 -0.04 -0.05 -0.04 3.23 2.62 2vaqA1 TRP 84 HD1 0.05 0.50 0.19 -0.04 7.22 7.93 2vaqA1 TRP 84 HE1 0.05 0.76 0.08 -0.04 10.20 11.05 2vaqA1 TRP 84 HE3 -0.43 0.03 -0.44 -0.04 7.59 6.71 2vaqA1 TRP 84 HZ2 0.05 -0.08 -0.16 -0.04 7.44 7.22 2vaqA1 TRP 84 HZ3 0.04 -0.04 -0.14 -0.04 7.13 6.95 2vaqA1 TRP 84 HH2 0.08 -0.03 -0.06 -0.04 7.19 7.14 2vaqA1 ASN 85 H -0.85 0.21 0.25 -0.55 8.53 7.59 2vaqA1 ASN 85 HA -0.13 0.12 0.56 -0.75 4.76 4.56 2vaqA1 ASN 85 HB2 -0.14 0.16 -0.02 -0.04 2.88 2.83 2vaqA1 ASN 85 HB3 -0.14 -0.20 0.00 -0.04 2.79 2.41 2vaqA1 ASN 85 HD21 -0.03 0.00 -0.01 -0.04 7.03 6.96 2vaqA1 ASN 85 HD22 -0.06 -0.03 -0.04 -0.04 7.74 7.57 2vaqA1 LYS 86 H -0.13 0.22 0.15 -0.55 8.42 8.11 2vaqA1 LYS 86 HA -0.36 0.02 0.31 -0.75 4.32 3.54 2vaqA1 LYS 86 HB2 0.19 0.05 0.11 -0.04 1.87 2.17 2vaqA1 LYS 86 HB3 0.01 0.00 0.20 -0.04 1.79 1.97 2vaqA1 LYS 86 HG2 0.02 0.03 -0.11 -0.04 1.46 1.36 2vaqA1 LYS 86 HG3 0.09 -0.00 -0.01 -0.04 1.46 1.50 2vaqA1 LYS 86 HD2 0.14 0.00 0.02 -0.04 1.69 1.81 2vaqA1 LYS 86 HD3 0.07 0.01 0.02 -0.04 1.68 1.74 2vaqA1 LYS 86 HE2 0.07 0.02 -0.00 -0.04 2.99 3.04 2vaqA1 LYS 86 HE3 0.05 0.01 -0.01 -0.04 2.99 3.00 2vaqA1 ALA 87 H -0.08 0.09 0.01 -0.55 8.40 7.88 2vaqA1 ALA 87 HA -0.04 0.12 0.21 -0.75 4.34 3.87 2vaqA1 ALA 87 HB3 -0.02 0.01 0.08 -0.04 1.41 1.44 2vaqA1 PHE 88 H -0.05 -0.00 -0.32 -0.55 8.34 7.42 2vaqA1 PHE 88 HA -0.13 0.13 0.58 -0.75 4.62 4.44 2vaqA1 PHE 88 HB2 -0.15 -0.05 0.01 -0.04 3.15 2.92 2vaqA1 PHE 88 HB3 -0.24 0.02 0.04 -0.04 3.06 2.84 2vaqA1 PHE 88 HD2 -0.15 0.01 -0.07 -0.04 7.28 7.02 2vaqA1 PHE 88 HE2 -0.09 -0.01 -0.02 -0.04 7.38 7.22 2vaqA1 PHE 88 HZ -0.08 -0.01 -0.01 -0.04 7.32 7.18 2vaqA1 CYS 89 H -0.43 0.38 0.06 -0.55 8.50 7.96 2vaqA1 CYS 89 HA -0.41 0.14 0.62 -0.75 4.58 4.18 2vaqA1 CYS 89 HB2 -1.87 0.04 0.14 -0.04 2.97 1.23 2vaqA1 CYS 89 HB3 -0.52 0.12 0.01 -0.04 2.97 2.53 2vaqA1 GLU 90 H -0.39 0.25 0.16 -0.55 8.60 8.07 2vaqA1 GLU 90 HA 0.40 -0.09 0.38 -0.75 4.29 4.22 2vaqA1 GLU 90 HB2 0.18 -0.10 0.17 -0.04 2.09 2.30 2vaqA1 GLU 90 HB3 0.03 0.15 0.13 -0.04 1.99 2.25 2vaqA1 GLU 90 HG2 0.12 0.04 -0.21 -0.04 2.34 2.25 2vaqA1 GLU 90 HG3 0.29 -0.09 0.03 -0.04 2.34 2.53 2vaqA1 ASN 91 H 0.16 0.01 0.24 -0.55 8.53 8.39 2vaqA1 ASN 91 HA 0.06 -0.09 0.39 -0.75 4.76 4.36 2vaqA1 ASN 91 HB2 0.01 0.21 -0.07 -0.04 2.88 3.00 2vaqA1 ASN 91 HB3 0.02 0.01 0.18 -0.04 2.79 2.95 2vaqA1 ASN 91 HD21 0.06 -0.03 -0.03 -0.04 7.03 6.99 2vaqA1 ASN 91 HD22 0.03 0.08 -0.08 -0.04 7.74 7.73 2vaqA1 SER 92 H -0.02 0.47 -0.32 -0.55 8.46 8.05 2vaqA1 SER 92 HA -0.09 0.00 0.52 -0.75 4.49 4.16 2vaqA1 SER 92 HB2 -0.21 0.00 0.14 -0.04 3.95 3.84 2vaqA1 SER 92 HB3 -0.12 0.38 0.19 -0.04 3.93 4.34 2vaqA1 THR 93 H -0.08 0.08 0.19 -0.55 8.28 7.93 2vaqA1 THR 93 HA -0.04 0.25 0.41 -0.75 4.39 4.26 2vaqA1 THR 93 HB -0.10 -0.01 0.14 -0.04 4.32 4.31 2vaqA1 THR 93 HG23 -0.14 0.03 -0.12 -0.04 1.22 0.95 2vaqA1 ASP 94 H -0.10 0.07 0.11 -0.55 8.40 7.94 2vaqA1 ASP 94 HA -0.06 0.08 0.60 -0.75 4.63 4.49 2vaqA1 ASP 94 HB2 -0.14 0.02 0.14 -0.04 2.71 2.69 2vaqA1 ASP 94 HB3 -0.08 -0.05 0.09 -0.04 2.70 2.61 2vaqA1 ALA 95 H -0.04 0.21 0.25 -0.55 8.40 8.27 2vaqA1 ALA 95 HA -0.03 0.18 0.39 -0.75 4.34 4.12 2vaqA1 ALA 95 HB3 -0.01 0.03 0.12 -0.04 1.41 1.50 2vaqA1 GLU 96 H -0.05 0.07 -0.20 -0.55 8.60 7.87 2vaqA1 GLU 96 HA -0.04 0.12 0.31 -0.75 4.29 3.91 2vaqA1 GLU 96 HB2 -0.02 0.04 0.02 -0.04 2.09 2.09 2vaqA1 GLU 96 HB3 -0.01 0.05 0.11 -0.04 1.99 2.09 2vaqA1 GLU 96 HG2 -0.01 0.06 0.03 -0.04 2.34 2.37 2vaqA1 GLU 96 HG3 -0.02 -0.01 -0.03 -0.04 2.34 2.24 2vaqA1 LYS 97 H -0.10 0.15 -0.60 -0.55 8.42 7.32 2vaqA1 LYS 97 HA -0.03 0.09 0.64 -0.75 4.32 4.27 2vaqA1 LYS 97 HB2 -0.18 0.31 0.05 -0.04 1.87 2.01 2vaqA1 LYS 97 HB3 -0.29 0.00 0.04 -0.04 1.79 1.50 2vaqA1 LYS 97 HG2 -0.48 -0.01 0.01 -0.04 1.46 0.93 2vaqA1 LYS 97 HG3 -0.25 -0.16 0.01 -0.04 1.46 1.02 2vaqA1 LYS 97 HD2 -0.39 -0.09 0.11 -0.04 1.69 1.27 2vaqA1 LYS 97 HD3 -1.04 0.16 0.09 -0.04 1.68 0.85 2vaqA1 LYS 97 HE2 -0.77 -0.06 0.05 -0.04 2.99 2.17 2vaqA1 LYS 97 HE3 -0.32 -0.14 0.05 -0.04 2.99 2.55 2vaqA1 ARG 98 H -0.14 0.54 -0.36 -0.55 8.46 7.96 2vaqA1 ARG 98 HA -0.08 0.14 0.01 -0.75 4.34 3.66 2vaqA1 ARG 98 HB2 -0.44 0.04 0.10 -0.04 1.90 1.56 2vaqA1 ARG 98 HB3 -0.33 -0.12 -0.10 -0.04 1.80 1.20 2vaqA1 ARG 98 HG2 0.01 0.15 -0.01 -0.04 1.67 1.78 2vaqA1 ARG 98 HG3 -0.06 0.00 0.08 -0.04 1.67 1.66 2vaqA1 ARG 98 HD2 0.06 -0.05 0.04 -0.04 3.22 3.22 2vaqA1 ARG 98 HD3 0.18 -0.05 0.01 -0.04 3.22 3.31 2vaqA1 PRO 99 HA -0.44 0.01 0.22 -0.51 4.44 3.72 2vaqA1 PRO 99 HB2 -0.04 0.04 0.00 -0.04 2.28 2.24 2vaqA1 PRO 99 HB3 -0.05 0.03 0.06 -0.04 2.02 2.01 2vaqA1 PRO 99 HG2 -0.08 0.07 0.04 -0.04 2.03 2.02 2vaqA1 PRO 99 HG3 -0.23 -0.02 0.04 -0.04 2.03 1.77 2vaqA1 PRO 99 HD2 -0.11 0.32 -0.37 -0.04 3.68 3.48 2vaqA1 PRO 99 HD3 -0.27 0.10 0.01 -0.04 3.65 3.45 2vaqA1 LEU 100 H 0.05 0.22 -0.30 -0.55 8.37 7.80 2vaqA1 LEU 100 HA 0.28 0.16 0.72 -0.75 4.35 4.76 2vaqA1 LEU 100 HB2 0.18 0.06 0.03 -0.04 1.64 1.86 2vaqA1 LEU 100 HB3 0.02 -0.01 -0.02 -0.04 1.64 1.58 2vaqA1 LEU 100 HG -0.01 -0.06 -0.11 -0.04 1.64 1.42 2vaqA1 LEU 100 HD13 -0.17 -0.00 -0.03 -0.04 0.93 0.69 2vaqA1 LEU 100 HD23 -0.21 0.02 -0.05 -0.04 0.89 0.60 2vaqA1 CYS 101 H 0.10 0.40 -0.13 -0.55 8.50 8.32 2vaqA1 CYS 101 HA 0.15 -0.01 0.49 -0.75 4.58 4.46 2vaqA1 CYS 101 HB2 0.04 0.09 -0.05 -0.04 2.97 3.01 2vaqA1 CYS 101 HB3 0.16 0.11 -0.01 -0.04 2.97 3.19 2vaqA1 GLY 102 H 0.20 0.74 -0.05 -0.55 8.43 8.77 2vaqA1 GLY 102 HA2 0.45 -0.09 0.23 -0.51 4.01 4.09 2vaqA1 GLY 102 HA3 0.20 0.02 0.68 -0.51 4.01 4.40 2vaqA1 ARG 103 H 0.32 -0.01 -0.04 -0.55 8.46 8.18 2vaqA1 ARG 103 HA 0.05 0.22 0.22 -0.75 4.34 4.08 2vaqA1 ARG 103 HB2 0.26 0.03 -0.02 -0.04 1.90 2.14 2vaqA1 ARG 103 HB3 0.38 -0.16 0.20 -0.04 1.80 2.18 2vaqA1 ARG 103 HG2 0.01 0.28 0.16 -0.04 1.67 2.08 2vaqA1 ARG 103 HG3 0.08 -0.08 0.04 -0.04 1.67 1.66 2vaqA1 ARG 103 HD2 -1.17 -0.08 -0.24 -0.04 3.22 1.69 2vaqA1 ARG 103 HD3 -0.30 0.06 -0.17 -0.04 3.22 2.77 2vaqA1 THR 104 H -0.04 0.24 0.04 -0.55 8.28 7.97 2vaqA1 THR 104 HA 0.10 0.03 0.72 -0.75 4.39 4.49 2vaqA1 THR 104 HB -0.06 0.06 -0.01 -0.04 4.32 4.26 2vaqA1 THR 104 HG23 -0.03 0.01 -0.21 -0.04 1.22 0.95 2vaqA1 TYR 105 H 0.14 0.60 0.36 -0.55 8.29 8.85 2vaqA1 TYR 105 HA -0.07 0.17 0.79 -0.75 4.56 4.69 2vaqA1 TYR 105 HB2 0.08 0.03 0.06 -0.04 3.06 3.19 2vaqA1 TYR 105 HB3 -0.29 0.12 0.14 -0.04 2.98 2.91 2vaqA1 TYR 105 HD2 0.15 -0.03 0.03 -0.04 7.15 7.25 2vaqA1 TYR 105 HE2 0.15 -0.06 0.01 -0.04 6.85 6.92 2vaqA1 ASP 106 H -0.00 0.22 0.17 -0.55 8.40 8.24 2vaqA1 ASP 106 HA -0.10 0.05 0.41 -0.75 4.63 4.24 2vaqA1 ASP 106 HB2 -0.14 0.48 -0.01 -0.04 2.71 3.00 2vaqA1 ASP 106 HB3 -0.02 -0.16 -0.17 -0.04 2.70 2.32 2vaqA1 ILE 107 H -0.02 0.34 0.12 -0.55 8.25 8.15 2vaqA1 ILE 107 HA 0.02 0.32 0.87 -0.75 4.18 4.63 2vaqA1 ILE 107 HB 0.01 0.03 -0.22 -0.04 1.89 1.67 2vaqA1 ILE 107 HG12 -0.06 -0.08 -0.34 -0.04 1.49 0.97 2vaqA1 ILE 107 HG13 -0.02 0.05 -0.31 -0.04 1.21 0.90 2vaqA1 ILE 107 HG23 -0.02 -0.02 -0.37 -0.04 0.93 0.48 2vaqA1 ILE 107 HD13 0.02 0.04 -0.43 -0.04 0.88 0.48 2vaqA1 SER 108 H 0.07 0.64 0.18 -0.55 8.46 8.81 2vaqA1 SER 108 HA 0.09 0.14 0.90 -0.75 4.49 4.87 2vaqA1 SER 108 HB2 0.06 0.20 -0.31 -0.04 3.95 3.86 2vaqA1 SER 108 HB3 0.06 -0.06 -0.10 -0.04 3.93 3.79 2vaqA1 TYR 109 H 0.19 0.15 0.20 -0.55 8.29 8.29 2vaqA1 TYR 109 HA 0.03 0.16 0.74 -0.75 4.56 4.73 2vaqA1 TYR 109 HB2 -0.09 -0.10 -0.03 -0.04 3.06 2.80 2vaqA1 TYR 109 HB3 0.02 0.08 0.10 -0.04 2.98 3.15 2vaqA1 TYR 109 HD2 -0.21 -0.07 -0.32 -0.04 7.15 6.51 2vaqA1 TYR 109 HE2 -0.17 0.02 -0.09 -0.04 6.85 6.57 2vaqA1 ASN 110 H -0.21 0.76 0.27 -0.55 8.53 8.81 2vaqA1 ASN 110 HA 0.07 0.11 0.86 -0.75 4.76 5.05 2vaqA1 ASN 110 HB2 0.03 0.07 -0.00 -0.04 2.88 2.94 2vaqA1 ASN 110 HB3 0.10 0.05 0.18 -0.04 2.79 3.07 2vaqA1 ASN 110 HD21 0.05 0.05 -0.03 -0.04 7.03 7.06 2vaqA1 ASN 110 HD22 0.09 0.09 -0.02 -0.04 7.74 7.86 2vaqA1 LEU 111 H 0.14 0.23 0.11 -0.55 8.37 8.29 2vaqA1 LEU 111 HA 0.31 0.06 0.23 -0.75 4.35 4.20 2vaqA1 LEU 111 HB2 0.10 0.02 0.10 -0.04 1.64 1.82 2vaqA1 LEU 111 HB3 0.11 0.03 0.07 -0.04 1.64 1.81 2vaqA1 LEU 111 HG 0.23 0.01 -0.04 -0.04 1.64 1.79 2vaqA1 LEU 111 HD13 0.09 0.01 0.02 -0.04 0.93 1.02 2vaqA1 LEU 111 HD23 0.11 0.04 -0.17 -0.04 0.89 0.83 2vaqA1 GLN 112 H 0.07 0.09 -0.12 -0.55 8.47 7.96 2vaqA1 GLN 112 HA 0.06 0.09 0.30 -0.75 4.36 4.04 2vaqA1 GLN 112 HB2 0.04 0.05 -0.11 -0.04 2.15 2.08 2vaqA1 GLN 112 HB3 0.04 0.04 0.08 -0.04 2.02 2.14 2vaqA1 GLN 112 HG2 0.04 -0.13 0.05 -0.04 2.40 2.32 2vaqA1 GLN 112 HG3 0.03 0.13 0.03 -0.04 2.39 2.54 2vaqA1 GLN 112 HE21 0.04 -0.02 0.02 -0.04 6.97 6.97 2vaqA1 GLN 112 HE22 0.05 -0.07 0.11 -0.04 7.69 7.73 2vaqA1 ASN 113 H 0.06 0.07 -0.32 -0.55 8.53 7.80 2vaqA1 ASN 113 HA 0.04 0.27 0.92 -0.75 4.76 5.24 2vaqA1 ASN 113 HB2 0.03 0.03 0.10 -0.04 2.88 3.00 2vaqA1 ASN 113 HB3 0.03 0.03 -0.19 -0.04 2.79 2.63 2vaqA1 ASN 113 HD21 0.08 0.00 -0.05 -0.04 7.03 7.03 2vaqA1 ASN 113 HD22 0.04 0.05 -0.05 -0.04 7.74 7.74 2vaqA1 ASN 114 H 0.08 0.22 -0.05 -0.55 8.53 8.24 2vaqA1 ASN 114 HA 0.04 0.02 0.31 -0.75 4.76 4.37 2vaqA1 ASN 114 HB2 0.07 0.10 -0.35 -0.04 2.88 2.66 2vaqA1 ASN 114 HB3 0.13 -0.06 0.17 -0.04 2.79 2.98 2vaqA1 ASN 114 HD21 0.20 -0.09 0.05 -0.04 7.03 7.15 2vaqA1 ASN 114 HD22 0.52 -0.00 0.04 -0.04 7.74 8.26 2vaqA1 GLN 115 H -0.11 0.03 -0.23 -0.55 8.47 7.61 2vaqA1 GLN 115 HA -0.20 0.25 0.84 -0.75 4.36 4.50 2vaqA1 GLN 115 HB2 0.11 -0.10 0.00 -0.04 2.15 2.12 2vaqA1 GLN 115 HB3 -0.34 0.00 -0.03 -0.04 2.02 1.61 2vaqA1 GLN 115 HG2 -0.01 0.08 -0.14 -0.04 2.40 2.29 2vaqA1 GLN 115 HG3 0.06 -0.01 -0.05 -0.04 2.39 2.34 2vaqA1 GLN 115 HE21 -0.08 0.00 -0.09 -0.04 6.97 6.76 2vaqA1 GLN 115 HE22 -0.11 -0.02 -0.08 -0.04 7.69 7.45 2vaqA1 LEU 116 H -0.29 0.57 0.25 -0.55 8.37 8.36 2vaqA1 LEU 116 HA -0.28 0.08 0.95 -0.75 4.35 4.35 2vaqA1 LEU 116 HB2 -0.23 0.01 -0.15 -0.04 1.64 1.24 2vaqA1 LEU 116 HB3 -0.06 0.07 0.06 -0.04 1.64 1.67 2vaqA1 LEU 116 HG -0.03 0.03 -0.52 -0.04 1.64 1.08 2vaqA1 LEU 116 HD13 0.02 0.00 -0.29 -0.04 0.93 0.63 2vaqA1 LEU 116 HD23 0.07 -0.01 -0.24 -0.04 0.89 0.67 2vaqA1 TYR 117 H 0.20 0.56 0.22 -0.55 8.29 8.72 2vaqA1 TYR 117 HA -0.08 0.29 0.97 -0.75 4.56 4.98 2vaqA1 TYR 117 HB2 -0.04 -0.01 0.05 -0.04 3.06 3.02 2vaqA1 TYR 117 HB3 -0.07 0.04 -0.04 -0.04 2.98 2.87 2vaqA1 TYR 117 HD2 -0.08 0.03 -0.14 -0.04 7.15 6.92 2vaqA1 TYR 117 HE2 0.03 -0.03 -0.13 -0.04 6.85 6.69 2vaqA1 ILE 118 H -0.02 0.74 0.34 -0.55 8.25 8.76 2vaqA1 ILE 118 HA 0.00 0.16 0.84 -0.75 4.18 4.42 2vaqA1 ILE 118 HB -0.03 0.00 0.00 -0.04 1.89 1.83 2vaqA1 ILE 118 HG12 -0.08 0.09 -0.28 -0.04 1.49 1.17 2vaqA1 ILE 118 HG13 -0.06 -0.01 -0.27 -0.04 1.21 0.82 2vaqA1 ILE 118 HG23 0.00 -0.03 -0.27 -0.04 0.93 0.59 2vaqA1 ILE 118 HD13 -0.04 -0.00 -0.40 -0.04 0.88 0.40 2vaqA1 VAL 119 H 0.02 0.58 0.16 -0.55 8.24 8.45 2vaqA1 VAL 119 HA -0.01 0.35 0.62 -0.75 4.13 4.34 2vaqA1 VAL 119 HB 0.04 -0.03 -0.26 -0.04 2.12 1.83 2vaqA1 VAL 119 HG13 -0.11 0.01 -0.24 -0.04 0.97 0.58 2vaqA1 VAL 119 HG23 0.05 -0.01 -0.34 -0.04 0.95 0.61 2vaqA1 ASP 120 H 0.09 0.55 0.04 -0.55 8.40 8.53 2vaqA1 ASP 120 HA 0.21 0.20 1.03 -0.75 4.63 5.31 2vaqA1 ASP 120 HB2 0.12 0.09 -0.22 -0.04 2.71 2.66 2vaqA1 ASP 120 HB3 0.16 -0.14 -0.15 -0.04 2.70 2.54 2vaqA1 CYS 121 H 0.35 0.62 0.30 -0.55 8.50 9.22 2vaqA1 CYS 121 HA 0.12 0.04 0.29 -0.75 4.58 4.28 2vaqA1 CYS 121 HB2 -0.22 0.10 0.17 -0.04 2.97 2.98 2vaqA1 CYS 121 HB3 -0.02 -0.00 0.21 -0.04 2.97 3.12 2vaqA1 TYR 122 H 0.23 -0.07 -0.18 -0.55 8.29 7.72 2vaqA1 TYR 122 HA -0.24 0.26 0.65 -0.75 4.56 4.47 2vaqA1 TYR 122 HB2 0.16 -0.06 -0.02 -0.04 3.06 3.11 2vaqA1 TYR 122 HB3 -0.22 0.13 0.06 -0.04 2.98 2.91 2vaqA1 TYR 122 HD2 0.03 -0.01 -0.06 -0.04 7.15 7.08 2vaqA1 TYR 122 HE2 -0.02 0.03 -0.03 -0.04 6.85 6.78 2vaqA1 TYR 123 H 0.10 -0.11 -0.25 -0.55 8.29 7.48 2vaqA1 TYR 123 HA -0.10 0.26 0.78 -0.75 4.56 4.75 2vaqA1 TYR 123 HB2 0.04 -0.15 -0.16 -0.04 3.06 2.74 2vaqA1 TYR 123 HB3 0.03 0.11 -0.03 -0.04 2.98 3.04 2vaqA1 TYR 123 HD2 0.09 -0.12 -0.13 -0.04 7.15 6.96 2vaqA1 TYR 123 HE2 0.20 0.03 -0.09 -0.04 6.85 6.95 2vaqA1 HIS 124 H -0.27 0.38 -0.14 -0.55 8.41 7.84 2vaqA1 HIS 124 HA 0.12 0.01 0.32 -0.75 4.63 4.32 2vaqA1 HIS 124 HB2 0.15 0.20 0.03 -0.04 3.26 3.61 2vaqA1 HIS 124 HB3 0.40 -0.08 0.14 -0.04 3.20 3.62 2vaqA1 HIS 124 HD2 0.22 -0.18 -0.14 -0.04 6.97 6.83 2vaqA1 HIS 124 HE1 -0.03 -0.00 -0.00 -0.04 7.75 7.67 2vaqA1 LEU 125 H 0.18 0.38 0.28 -0.55 8.37 8.66 2vaqA1 LEU 125 HA -0.13 0.19 0.60 -0.75 4.35 4.26 2vaqA1 LEU 125 HB2 -0.45 -0.05 0.07 -0.04 1.64 1.17 2vaqA1 LEU 125 HB3 -0.19 -0.08 0.21 -0.04 1.64 1.54 2vaqA1 LEU 125 HG -0.28 0.00 -0.25 -0.04 1.64 1.08 2vaqA1 LEU 125 HD13 -0.30 0.06 -0.02 -0.04 0.93 0.63 2vaqA1 LEU 125 HD23 -0.67 -0.01 -0.17 -0.04 0.89 0.00 2vaqA1 SER 126 H -0.06 0.64 0.48 -0.55 8.46 8.98 2vaqA1 SER 126 HA -0.09 0.08 1.03 -0.75 4.49 4.76 2vaqA1 SER 126 HB2 -0.06 -0.02 -0.10 -0.04 3.95 3.73 2vaqA1 SER 126 HB3 -0.01 0.01 -0.22 -0.04 3.93 3.68 2vaqA1 VAL 127 H -0.14 0.78 0.38 -0.55 8.24 8.71 2vaqA1 VAL 127 HA -0.37 0.27 1.01 -0.75 4.13 4.29 2vaqA1 VAL 127 HB -0.62 -0.02 -0.19 -0.04 2.12 1.25 2vaqA1 VAL 127 HG13 -0.18 0.01 -0.09 -0.04 0.97 0.68 2vaqA1 VAL 127 HG23 -0.76 -0.01 -0.11 -0.04 0.95 0.03 2vaqA1 VAL 128 H -0.28 0.32 0.29 -0.55 8.24 8.02 2vaqA1 VAL 128 HA -0.14 0.07 0.74 -0.75 4.13 4.04 2vaqA1 VAL 128 HB -0.15 -0.04 -0.47 -0.04 2.12 1.42 2vaqA1 VAL 128 HG13 -0.13 0.04 -0.13 -0.04 0.97 0.71 2vaqA1 VAL 128 HG23 -0.21 0.05 -0.25 -0.04 0.95 0.50 2vaqA1 GLY 129 H -0.10 0.17 0.11 -0.55 8.43 8.07 2vaqA1 GLY 129 HA2 -0.06 0.16 0.52 -0.51 4.01 4.12 2vaqA1 GLY 129 HA3 -0.04 -0.02 0.41 -0.51 4.01 3.86 2vaqA1 SER 130 H 0.05 0.14 0.21 -0.55 8.46 8.32 2vaqA1 SER 130 HA 0.27 0.11 0.43 -0.75 4.49 4.55 2vaqA1 SER 130 HB2 0.16 -0.02 0.12 -0.04 3.95 4.17 2vaqA1 SER 130 HB3 0.10 0.06 0.18 -0.04 3.93 4.22 2vaqA1 GLU 131 H 0.04 -0.02 -0.25 -0.55 8.60 7.83 2vaqA1 GLU 131 HA 0.11 0.11 0.35 -0.75 4.29 4.11 2vaqA1 GLU 131 HB2 0.01 -0.11 0.06 -0.04 2.09 2.02 2vaqA1 GLU 131 HB3 -0.03 0.12 -0.09 -0.04 1.99 1.95 2vaqA1 GLU 131 HG2 0.01 -0.00 0.01 -0.04 2.34 2.32 2vaqA1 GLU 131 HG3 0.03 0.04 0.07 -0.04 2.34 2.44 2vaqA1 GLY 132 H -0.20 0.25 -0.68 -0.55 8.43 7.25 2vaqA1 GLY 132 HA2 -1.14 -0.03 0.13 -0.51 4.01 2.47 2vaqA1 GLY 132 HA3 -1.30 0.19 0.39 -0.51 4.01 2.78 2vaqA1 GLY 133 H -0.46 0.55 0.34 -0.55 8.43 8.32 2vaqA1 GLY 133 HA2 -0.02 -0.03 0.31 -0.51 4.01 3.76 2vaqA1 GLY 133 HA3 -0.06 0.14 0.77 -0.51 4.01 4.35 2vaqA1 HIS 134 H 0.18 0.09 0.14 -0.55 8.41 8.28 2vaqA1 HIS 134 HA 0.10 0.15 0.54 -0.75 4.63 4.66 2vaqA1 HIS 134 HB2 -0.04 -0.06 0.08 -0.04 3.26 3.20 2vaqA1 HIS 134 HB3 -0.06 0.08 -0.07 -0.04 3.20 3.12 2vaqA1 HIS 134 HD2 -0.02 -0.08 0.04 -0.04 6.97 6.87 2vaqA1 HIS 134 HE1 -0.16 0.19 -0.11 -0.04 7.75 7.63 2vaqA1 ALA 135 H 0.02 0.41 0.18 -0.55 8.40 8.47 2vaqA1 ALA 135 HA -0.07 0.08 0.17 -0.75 4.34 3.76 2vaqA1 ALA 135 HB3 -0.06 -0.01 -0.07 -0.04 1.41 1.22 2vaqA1 THR 136 H -0.07 0.38 0.34 -0.55 8.28 8.39 2vaqA1 THR 136 HA -0.03 0.09 0.82 -0.75 4.39 4.51 2vaqA1 THR 136 HB -0.07 -0.03 0.19 -0.04 4.32 4.37 2vaqA1 THR 136 HG23 -0.03 -0.01 -0.21 -0.04 1.22 0.93 2vaqA1 GLN 137 H -0.01 0.13 0.18 -0.55 8.47 8.23 2vaqA1 GLN 137 HA -0.01 0.14 0.68 -0.75 4.36 4.42 2vaqA1 GLN 137 HB2 0.06 0.07 0.06 -0.04 2.15 2.30 2vaqA1 GLN 137 HB3 0.03 -0.06 0.13 -0.04 2.02 2.08 2vaqA1 GLN 137 HG2 0.03 -0.10 -0.38 -0.04 2.40 1.90 2vaqA1 GLN 137 HG3 0.06 0.15 -0.02 -0.04 2.39 2.53 2vaqA1 GLN 137 HE21 0.21 -0.09 -0.06 -0.04 6.97 7.00 2vaqA1 GLN 137 HE22 0.17 0.28 -0.04 -0.04 7.69 8.06 2vaqA1 LEU 138 H -0.08 1.05 0.54 -0.55 8.37 9.34 2vaqA1 LEU 138 HA -0.08 0.19 0.79 -0.75 4.35 4.50 2vaqA1 LEU 138 HB2 -0.33 0.02 -0.13 -0.04 1.64 1.16 2vaqA1 LEU 138 HB3 -0.75 -0.06 -0.10 -0.04 1.64 0.69 2vaqA1 LEU 138 HG -0.12 0.06 -0.25 -0.04 1.64 1.29 2vaqA1 LEU 138 HD13 -0.05 -0.02 -0.22 -0.04 0.93 0.60 2vaqA1 LEU 138 HD23 0.05 0.01 -0.13 -0.04 0.89 0.77 2vaqA1 ALA 139 H -0.04 0.38 0.18 -0.55 8.40 8.37 2vaqA1 ALA 139 HA -0.01 0.09 0.68 -0.75 4.34 4.34 2vaqA1 ALA 139 HB3 0.05 0.02 -0.12 -0.04 1.41 1.32 2vaqA1 THR 140 H -0.16 0.10 0.20 -0.55 8.28 7.87 2vaqA1 THR 140 HA -0.20 0.16 0.92 -0.75 4.39 4.52 2vaqA1 THR 140 HB -0.36 0.04 0.10 -0.04 4.32 4.06 2vaqA1 THR 140 HG23 0.11 0.01 -0.23 -0.04 1.22 1.06 2vaqA1 SER 141 H -0.53 0.16 0.21 -0.55 8.46 7.75 2vaqA1 SER 141 HA -1.27 0.12 0.48 -0.75 4.49 3.07 2vaqA1 SER 141 HB2 -0.30 0.07 -0.52 -0.04 3.95 3.16 2vaqA1 SER 141 HB3 -0.35 0.05 -0.40 -0.04 3.93 3.19 2vaqA1 VAL 142 H -0.15 0.67 0.16 -0.55 8.24 8.36 2vaqA1 VAL 142 HA 0.03 0.15 0.60 -0.75 4.13 4.15 2vaqA1 VAL 142 HB 0.33 0.01 -0.15 -0.04 2.12 2.26 2vaqA1 VAL 142 HG13 0.17 0.03 -0.18 -0.04 0.97 0.95 2vaqA1 VAL 142 HG23 0.07 0.03 -0.16 -0.04 0.95 0.85 2vaqA1 ASP 143 H 0.03 0.20 0.09 -0.55 8.40 8.17 2vaqA1 ASP 143 HA 0.01 0.05 0.29 -0.75 4.63 4.23 2vaqA1 ASP 143 HB2 0.02 0.04 -0.16 -0.04 2.71 2.58 2vaqA1 ASP 143 HB3 0.01 0.06 0.19 -0.04 2.70 2.92 2vaqA1 GLY 144 H -0.03 -0.04 -0.61 -0.55 8.43 7.20 2vaqA1 GLY 144 HA2 -0.05 -0.04 0.12 -0.51 4.01 3.53 2vaqA1 GLY 144 HA3 -0.03 0.06 0.37 -0.51 4.01 3.90 2vaqA1 VAL 145 H -0.06 0.70 -0.19 -0.55 8.24 8.15 2vaqA1 VAL 145 HA -0.04 0.19 0.87 -0.75 4.13 4.39 2vaqA1 VAL 145 HB 0.00 -0.03 0.08 -0.04 2.12 2.13 2vaqA1 VAL 145 HG13 -0.01 0.02 -0.02 -0.04 0.97 0.92 2vaqA1 VAL 145 HG23 -0.01 0.03 -0.15 -0.04 0.95 0.78 2vaqA1 PRO 146 HA -0.36 -0.03 0.48 -0.51 4.44 4.02 2vaqA1 PRO 146 HB2 -0.08 0.09 -0.07 -0.04 2.28 2.18 2vaqA1 PRO 146 HB3 -0.17 0.04 0.10 -0.04 2.02 1.95 2vaqA1 PRO 146 HG2 -0.06 0.04 0.04 -0.04 2.03 2.01 2vaqA1 PRO 146 HG3 -0.10 -0.01 -0.01 -0.04 2.03 1.87 2vaqA1 PRO 146 HD2 -0.05 0.13 0.15 -0.04 3.68 3.88 2vaqA1 PRO 146 HD3 -0.06 0.23 0.18 -0.04 3.65 3.96 2vaqA1 PHE 147 H -0.58 0.55 0.30 -0.55 8.34 8.05 2vaqA1 PHE 147 HA 0.01 0.07 0.57 -0.75 4.62 4.52 2vaqA1 PHE 147 HB2 -0.08 0.06 -0.01 -0.04 3.15 3.07 2vaqA1 PHE 147 HB3 0.12 -0.15 -0.00 -0.04 3.06 3.00 2vaqA1 PHE 147 HD2 0.01 0.07 -0.12 -0.04 7.28 7.20 2vaqA1 PHE 147 HE2 0.05 0.02 -0.40 -0.04 7.38 7.01 2vaqA1 PHE 147 HZ 0.27 0.04 -0.35 -0.04 7.32 7.24 2vaqA1 LYS 148 H 0.21 0.10 0.12 -0.55 8.42 8.29 2vaqA1 LYS 148 HA 0.15 0.28 0.89 -0.75 4.32 4.88 2vaqA1 LYS 148 HB2 0.10 0.01 -0.38 -0.04 1.87 1.56 2vaqA1 LYS 148 HB3 0.15 0.11 -0.38 -0.04 1.79 1.62 2vaqA1 LYS 148 HG2 0.05 0.11 -0.29 -0.04 1.46 1.29 2vaqA1 LYS 148 HG3 0.01 0.01 -0.76 -0.04 1.46 0.69 2vaqA1 LYS 148 HD2 0.04 -0.11 -0.47 -0.04 1.69 1.12 2vaqA1 LYS 148 HD3 0.05 -0.04 -0.13 -0.04 1.68 1.52 2vaqA1 LYS 148 HE2 0.04 0.06 -0.05 -0.04 2.99 3.00 2vaqA1 LYS 148 HE3 0.01 0.07 -0.09 -0.04 2.99 2.95 2vaqA1 TRP 149 H 0.24 -0.01 0.04 -0.55 7.97 7.69 2vaqA1 TRP 149 HA -0.08 0.23 0.65 -0.75 4.62 4.67 2vaqA1 TRP 149 HB2 -0.12 0.05 -0.05 -0.04 3.23 3.07 2vaqA1 TRP 149 HB3 -0.06 -0.09 0.10 -0.04 3.23 3.13 2vaqA1 TRP 149 HD1 -0.23 0.28 -0.14 -0.04 7.22 7.08 2vaqA1 TRP 149 HE1 -1.30 0.06 -0.02 -0.04 10.20 8.89 2vaqA1 TRP 149 HE3 -0.06 0.04 -0.30 -0.04 7.59 7.23 2vaqA1 TRP 149 HZ2 -0.23 0.05 -0.04 -0.04 7.44 7.19 2vaqA1 TRP 149 HZ3 -0.10 -0.05 -0.20 -0.04 7.13 6.73 2vaqA1 TRP 149 HH2 -0.15 0.00 -0.06 -0.04 7.19 6.94 2vaqA1 LEU 150 H 0.26 0.19 -0.02 -0.55 8.37 8.26 2vaqA1 LEU 150 HA 0.04 0.15 0.80 -0.75 4.35 4.58 2vaqA1 LEU 150 HB2 0.14 -0.05 -0.17 -0.04 1.64 1.52 2vaqA1 LEU 150 HB3 0.08 0.06 -0.00 -0.04 1.64 1.74 2vaqA1 LEU 150 HG 0.22 0.00 0.01 -0.04 1.64 1.83 2vaqA1 LEU 150 HD13 -0.15 -0.02 -0.09 -0.04 0.93 0.63 2vaqA1 LEU 150 HD23 -0.36 -0.01 -0.06 -0.04 0.89 0.42 2vaqA1 TYR 151 H 0.08 0.31 0.23 -0.55 8.29 8.36 2vaqA1 TYR 151 HA 0.02 0.17 0.91 -0.75 4.56 4.91 2vaqA1 TYR 151 HB2 -0.64 0.01 -0.20 -0.04 3.06 2.18 2vaqA1 TYR 151 HB3 -0.25 0.10 0.00 -0.04 2.98 2.79 2vaqA1 TYR 151 HD2 -0.21 0.06 -0.22 -0.04 7.15 6.74 2vaqA1 TYR 151 HE2 0.08 -0.08 -0.08 -0.04 6.85 6.72 2vaqA1 ALA 152 H 0.12 0.10 0.29 -0.55 8.40 8.37 2vaqA1 ALA 152 HA -0.04 0.26 0.97 -0.75 4.34 4.77 2vaqA1 ALA 152 HB3 0.13 0.03 0.03 -0.04 1.41 1.55 2vaqA1 VAL 153 H 0.05 0.31 0.23 -0.55 8.24 8.28 2vaqA1 VAL 153 HA 0.15 0.28 1.10 -0.75 4.13 4.90 2vaqA1 VAL 153 HB 0.05 0.01 -0.52 -0.04 2.12 1.62 2vaqA1 VAL 153 HG13 0.03 -0.01 -0.49 -0.04 0.97 0.47 2vaqA1 VAL 153 HG23 0.05 0.00 -0.25 -0.04 0.95 0.71 2vaqA1 THR 154 H 0.13 0.69 0.37 -0.55 8.28 8.93 2vaqA1 THR 154 HA 0.07 0.07 0.61 -0.75 4.39 4.38 2vaqA1 THR 154 HB 0.10 0.19 -0.12 -0.04 4.32 4.44 2vaqA1 THR 154 HG23 0.15 -0.04 -0.13 -0.04 1.22 1.16 2vaqA1 VAL 155 H 0.04 0.22 0.16 -0.55 8.24 8.11 2vaqA1 VAL 155 HA -0.07 0.30 0.89 -0.75 4.13 4.50 2vaqA1 VAL 155 HB 0.01 -0.01 0.02 -0.04 2.12 2.09 2vaqA1 VAL 155 HG13 -0.08 -0.01 -0.42 -0.04 0.97 0.42 2vaqA1 VAL 155 HG23 -0.18 -0.01 -0.31 -0.04 0.95 0.41 2vaqA1 ASP 156 H 0.09 0.90 0.18 -0.55 8.40 9.02 2vaqA1 ASP 156 HA 0.06 0.08 0.75 -0.75 4.63 4.76 2vaqA1 ASP 156 HB2 0.25 0.07 0.08 -0.04 2.71 3.07 2vaqA1 ASP 156 HB3 0.12 -0.07 0.19 -0.04 2.70 2.90 2vaqA1 GLN 157 H 0.03 0.30 0.16 -0.55 8.47 8.41 2vaqA1 GLN 157 HA 0.03 0.01 0.38 -0.75 4.36 4.03 2vaqA1 GLN 157 HB2 0.02 0.01 0.14 -0.04 2.15 2.27 2vaqA1 GLN 157 HB3 0.03 0.01 0.05 -0.04 2.02 2.08 2vaqA1 GLN 157 HG2 0.04 0.11 0.19 -0.04 2.40 2.70 2vaqA1 GLN 157 HG3 0.04 0.04 0.12 -0.04 2.39 2.55 2vaqA1 GLN 157 HE21 0.12 0.17 0.37 -0.04 6.97 7.59 2vaqA1 GLN 157 HE22 0.09 0.06 0.19 -0.04 7.69 7.99 2vaqA1 ARG 158 H 0.02 0.07 -0.16 -0.55 8.46 7.84 2vaqA1 ARG 158 HA 0.02 0.10 0.43 -0.75 4.34 4.13 2vaqA1 ARG 158 HB2 0.01 0.04 0.07 -0.04 1.90 1.97 2vaqA1 ARG 158 HB3 0.02 -0.07 0.01 -0.04 1.80 1.72 2vaqA1 ARG 158 HG2 0.02 0.02 -0.24 -0.04 1.67 1.43 2vaqA1 ARG 158 HG3 0.01 0.01 0.02 -0.04 1.67 1.67 2vaqA1 ARG 158 HD2 0.01 0.01 -0.10 -0.04 3.22 3.10 2vaqA1 ARG 158 HD3 0.02 0.01 -0.05 -0.04 3.22 3.16 2vaqA1 THR 159 H 0.03 0.06 -0.19 -0.55 8.28 7.63 2vaqA1 THR 159 HA 0.02 0.24 0.62 -0.75 4.39 4.51 2vaqA1 THR 159 HB 0.03 0.03 0.13 -0.04 4.32 4.47 2vaqA1 THR 159 HG23 0.05 0.01 -0.06 -0.04 1.22 1.18 2vaqA1 GLY 160 H 0.01 0.49 -0.11 -0.55 8.43 8.26 2vaqA1 GLY 160 HA2 -0.02 -0.04 0.29 -0.51 4.01 3.73 2vaqA1 GLY 160 HA3 -0.02 0.07 0.52 -0.51 4.01 4.08 2vaqA1 ILE 161 H -0.01 -0.07 -0.59 -0.55 8.25 7.02 2vaqA1 ILE 161 HA -0.15 0.14 0.50 -0.75 4.18 3.92 2vaqA1 ILE 161 HB -0.01 -0.11 0.02 -0.04 1.89 1.75 2vaqA1 ILE 161 HG12 -0.12 -0.04 0.04 -0.04 1.49 1.33 2vaqA1 ILE 161 HG13 -0.05 0.11 -0.03 -0.04 1.21 1.21 2vaqA1 ILE 161 HG23 -0.63 0.03 -0.21 -0.04 0.93 0.07 2vaqA1 ILE 161 HD13 0.00 0.00 -0.03 -0.04 0.88 0.81 2vaqA1 VAL 162 H -0.23 0.71 0.41 -0.55 8.24 8.58 2vaqA1 VAL 162 HA -0.11 0.26 1.10 -0.75 4.13 4.63 2vaqA1 VAL 162 HB 0.04 0.01 0.21 -0.04 2.12 2.34 2vaqA1 VAL 162 HG13 0.06 -0.02 -0.27 -0.04 0.97 0.70 2vaqA1 VAL 162 HG23 -0.52 0.02 -0.12 -0.04 0.95 0.29 2vaqA1 TYR 163 H 0.19 0.65 0.39 -0.55 8.29 8.97 2vaqA1 TYR 163 HA 0.05 0.32 1.23 -0.75 4.56 5.41 2vaqA1 TYR 163 HB2 0.01 -0.09 -0.00 -0.04 3.06 2.94 2vaqA1 TYR 163 HB3 -0.04 0.05 -0.02 -0.04 2.98 2.93 2vaqA1 TYR 163 HD2 -0.05 0.03 -0.15 -0.04 7.15 6.95 2vaqA1 TYR 163 HE2 -0.01 -0.01 -0.15 -0.04 6.85 6.64 2vaqA1 PHE 164 H -0.16 0.72 0.38 -0.55 8.34 8.73 2vaqA1 PHE 164 HA 0.01 0.14 0.83 -0.75 4.62 4.84 2vaqA1 PHE 164 HB2 -0.06 0.12 0.17 -0.04 3.15 3.34 2vaqA1 PHE 164 HB3 -0.02 -0.06 -0.18 -0.04 3.06 2.76 2vaqA1 PHE 164 HD2 -0.16 0.03 -0.35 -0.04 7.28 6.76 2vaqA1 PHE 164 HE2 -0.55 -0.02 -0.35 -0.04 7.38 6.42 2vaqA1 PHE 164 HZ 0.02 -0.00 -0.26 -0.04 7.32 7.04 2vaqA1 THR 165 H 0.14 0.43 0.40 -0.55 8.28 8.70 2vaqA1 THR 165 HA -0.13 0.31 0.99 -0.75 4.39 4.81 2vaqA1 THR 165 HB 0.03 -0.12 -0.01 -0.04 4.32 4.19 2vaqA1 THR 165 HG23 0.02 -0.04 0.00 -0.04 1.22 1.17 2vaqA1 ASP 166 H -0.13 0.72 0.42 -0.55 8.40 8.86 2vaqA1 ASP 166 HA -0.06 0.06 0.63 -0.75 4.63 4.51 2vaqA1 ASP 166 HB2 -0.15 -0.01 -0.00 -0.04 2.71 2.51 2vaqA1 ASP 166 HB3 -0.05 0.03 0.12 -0.04 2.70 2.76 2vaqA1 VAL 167 H -0.24 0.57 0.17 -0.55 8.24 8.19 2vaqA1 VAL 167 HA -0.23 0.13 0.57 -0.75 4.13 3.85 2vaqA1 VAL 167 HB -0.54 -0.04 -0.01 -0.04 2.12 1.49 2vaqA1 VAL 167 HG13 -1.01 0.13 -0.04 -0.04 0.97 0.01 2vaqA1 VAL 167 HG23 -0.64 -0.03 -0.19 -0.04 0.95 0.05 2vaqA1 SER 168 H 0.01 0.07 0.06 -0.55 8.46 8.05 2vaqA1 SER 168 HA 0.02 0.19 0.58 -0.75 4.49 4.52 2vaqA1 SER 168 HB2 0.13 0.11 -0.25 -0.04 3.95 3.90 2vaqA1 SER 168 HB3 0.17 0.27 0.07 -0.04 3.93 4.40 2vaqA1 THR 169 H -0.00 0.12 0.14 -0.55 8.28 7.98 2vaqA1 THR 169 HA 0.04 0.23 0.74 -0.75 4.39 4.64 2vaqA1 THR 169 HB -0.00 0.08 0.13 -0.04 4.32 4.48 2vaqA1 THR 169 HG23 0.01 0.03 -0.01 -0.04 1.22 1.21 2vaqA1 LEU 170 H -0.07 -0.18 0.11 -0.55 8.37 7.68 2vaqA1 LEU 170 HA -0.20 0.28 0.76 -0.75 4.35 4.43 2vaqA1 LEU 170 HB2 -0.36 -0.10 0.08 -0.04 1.64 1.22 2vaqA1 LEU 170 HB3 -1.44 0.02 -0.07 -0.04 1.64 0.11 2vaqA1 LEU 170 HG -0.20 0.10 -0.06 -0.04 1.64 1.44 2vaqA1 LEU 170 HD13 -0.10 -0.00 -0.06 -0.04 0.93 0.73 2vaqA1 LEU 170 HD23 -0.30 0.00 -0.03 -0.04 0.89 0.53 2vaqA1 TYR 171 H 0.02 -0.03 0.09 -0.55 8.29 7.81 2vaqA1 TYR 171 HA 0.06 0.20 0.63 -0.75 4.56 4.69 2vaqA1 TYR 171 HB2 0.14 0.01 -0.04 -0.04 3.06 3.13 2vaqA1 TYR 171 HB3 0.09 -0.05 0.04 -0.04 2.98 3.01 2vaqA1 TYR 171 HD2 0.05 0.00 -0.06 -0.04 7.15 7.11 2vaqA1 TYR 171 HE2 0.04 0.04 -0.08 -0.04 6.85 6.81 2vaqA1 ASP 172 H 0.13 0.06 0.06 -0.55 8.40 8.10 2vaqA1 ASP 172 HA 0.08 0.30 0.80 -0.75 4.63 5.06 2vaqA1 ASP 172 HB2 -0.46 -0.06 0.21 -0.04 2.71 2.35 2vaqA1 ASP 172 HB3 -0.08 0.23 -0.08 -0.04 2.70 2.73 2vaqA1 ASP 173 H -0.68 0.26 0.13 -0.55 8.40 7.57 2vaqA1 ASP 173 HA -1.54 0.12 0.35 -0.75 4.63 2.80 2vaqA1 ASP 173 HB2 -0.03 -0.02 0.13 -0.04 2.71 2.75 2vaqA1 ASP 173 HB3 -0.09 0.05 -0.13 -0.04 2.70 2.49 2vaqA1 ARG 174 H -0.13 0.05 -0.53 -0.55 8.46 7.29 2vaqA1 ARG 174 HA -0.05 0.22 0.70 -0.75 4.34 4.46 2vaqA1 ARG 174 HB2 0.02 0.02 -0.01 -0.04 1.90 1.89 2vaqA1 ARG 174 HB3 0.00 0.03 0.11 -0.04 1.80 1.90 2vaqA1 ARG 174 HG2 0.01 0.03 -0.23 -0.04 1.67 1.44 2vaqA1 ARG 174 HG3 0.08 0.00 -0.04 -0.04 1.67 1.66 2vaqA1 ARG 174 HD2 0.01 -0.03 -0.06 -0.04 3.22 3.10 2vaqA1 ARG 174 HD3 0.00 0.09 -0.10 -0.04 3.22 3.17 2vaqA1 GLY 175 H -0.09 0.61 -0.29 -0.55 8.43 8.11 2vaqA1 GLY 175 HA2 -0.01 0.15 0.61 -0.51 4.01 4.26 2vaqA1 GLY 175 HA3 0.08 -0.02 0.27 -0.51 4.01 3.82 2vaqA1 VAL 176 H -0.00 0.23 -0.30 -0.55 8.24 7.62 2vaqA1 VAL 176 HA 0.10 0.08 0.11 -0.75 4.13 3.67 2vaqA1 VAL 176 HB 0.03 -0.00 0.04 -0.04 2.12 2.15 2vaqA1 VAL 176 HG13 0.04 0.02 -0.02 -0.04 0.97 0.96 2vaqA1 VAL 176 HG23 0.04 0.01 0.01 -0.04 0.95 0.97 2vaqA1 GLN 177 H 0.00 0.13 -0.14 -0.55 8.47 7.91 2vaqA1 GLN 177 HA 0.02 0.06 0.39 -0.75 4.36 4.08 2vaqA1 GLN 177 HB2 0.04 0.04 0.09 -0.04 2.15 2.28 2vaqA1 GLN 177 HB3 -0.01 -0.03 0.06 -0.04 2.02 2.00 2vaqA1 GLN 177 HG2 0.03 0.04 -0.02 -0.04 2.40 2.41 2vaqA1 GLN 177 HG3 0.01 0.01 -0.17 -0.04 2.39 2.20 2vaqA1 GLN 177 HE21 0.42 0.01 -0.00 -0.04 6.97 7.35 2vaqA1 GLN 177 HE22 0.11 0.02 0.01 -0.04 7.69 7.79 2vaqA1 GLN 178 H -0.13 0.09 -0.20 -0.55 8.47 7.69 2vaqA1 GLN 178 HA -0.16 0.03 0.35 -0.75 4.36 3.82 2vaqA1 GLN 178 HB2 -0.65 0.15 0.11 -0.04 2.15 1.72 2vaqA1 GLN 178 HB3 -1.06 -0.01 -0.08 -0.04 2.02 0.83 2vaqA1 GLN 178 HG2 -0.13 0.01 0.01 -0.04 2.40 2.25 2vaqA1 GLN 178 HG3 -0.12 0.03 0.02 -0.04 2.39 2.28 2vaqA1 GLN 178 HE21 -0.02 0.01 -0.01 -0.04 6.97 6.91 2vaqA1 GLN 178 HE22 -0.04 0.04 -0.03 -0.04 7.69 7.62 2vaqA1 ILE 179 H -0.20 0.56 -0.23 -0.55 8.25 7.82 2vaqA1 ILE 179 HA -0.11 -0.06 0.33 -0.75 4.18 3.59 2vaqA1 ILE 179 HB -0.04 0.18 0.17 -0.04 1.89 2.15 2vaqA1 ILE 179 HG12 0.17 -0.07 -0.01 -0.04 1.49 1.54 2vaqA1 ILE 179 HG13 -0.06 0.04 -0.06 -0.04 1.21 1.10 2vaqA1 ILE 179 HG23 -0.06 -0.00 -0.09 -0.04 0.93 0.74 2vaqA1 ILE 179 HD13 0.23 -0.01 -0.17 -0.04 0.88 0.89 2vaqA1 MET 180 H -0.06 0.44 -0.01 -0.55 8.47 8.30 2vaqA1 MET 180 HA -0.01 0.03 0.42 -0.75 4.52 4.21 2vaqA1 MET 180 HB2 0.01 0.05 0.12 -0.04 2.15 2.30 2vaqA1 MET 180 HB3 0.01 -0.02 0.12 -0.04 2.03 2.10 2vaqA1 MET 180 HG2 -0.05 0.21 0.13 -0.04 2.63 2.88 2vaqA1 MET 180 HG3 -0.05 -0.10 0.05 -0.04 2.56 2.42 2vaqA1 MET 180 HE3 0.08 -0.01 0.04 -0.04 2.10 2.17 2vaqA1 ASP 181 H -0.03 0.60 -0.04 -0.55 8.40 8.38 2vaqA1 ASP 181 HA 0.02 0.01 0.35 -0.75 4.63 4.26 2vaqA1 ASP 181 HB2 -0.04 -0.00 0.10 -0.04 2.71 2.72 2vaqA1 ASP 181 HB3 0.00 -0.03 0.03 -0.04 2.70 2.65 2vaqA1 THR 182 H -0.01 0.49 -0.29 -0.55 8.28 7.92 2vaqA1 THR 182 HA 0.04 0.19 0.89 -0.75 4.39 4.75 2vaqA1 THR 182 HB 0.09 -0.05 0.09 -0.04 4.32 4.41 2vaqA1 THR 182 HG23 0.05 -0.01 -0.08 -0.04 1.22 1.13 2vaqA1 SER 183 H 0.04 0.26 -0.16 -0.55 8.46 8.06 2vaqA1 SER 183 HA 0.10 0.00 0.34 -0.75 4.49 4.18 2vaqA1 SER 183 HB2 0.09 0.04 -0.13 -0.04 3.95 3.92 2vaqA1 SER 183 HB3 0.11 0.06 0.08 -0.04 3.93 4.14 2vaqA1 ASP 184 H 0.09 0.34 0.04 -0.55 8.40 8.32 2vaqA1 ASP 184 HA 0.13 0.04 0.14 -0.75 4.63 4.18 2vaqA1 ASP 184 HB2 0.20 0.05 0.09 -0.04 2.71 3.00 2vaqA1 ASP 184 HB3 0.12 -0.03 0.19 -0.04 2.70 2.93 2vaqA1 LYS 185 H 0.05 0.19 0.12 -0.55 8.42 8.23 2vaqA1 LYS 185 HA 0.10 0.20 0.81 -0.75 4.32 4.67 2vaqA1 LYS 185 HB2 -0.22 0.15 0.09 -0.04 1.87 1.85 2vaqA1 LYS 185 HB3 -0.08 -0.04 0.22 -0.04 1.79 1.85 2vaqA1 LYS 185 HG2 -0.10 0.17 -0.26 -0.04 1.46 1.23 2vaqA1 LYS 185 HG3 -0.26 -0.14 -0.32 -0.04 1.46 0.71 2vaqA1 LYS 185 HD2 -0.61 -0.02 -0.04 -0.04 1.69 0.99 2vaqA1 LYS 185 HD3 -0.23 -0.00 0.02 -0.04 1.68 1.42 2vaqA1 LYS 185 HE2 -0.11 -0.04 0.01 -0.04 2.99 2.81 2vaqA1 LYS 185 HE3 -0.09 0.11 0.04 -0.04 2.99 3.02 2vaqA1 THR 186 H 0.04 0.26 0.02 -0.55 8.28 8.04 2vaqA1 THR 186 HA -0.00 0.14 0.89 -0.75 4.39 4.67 2vaqA1 THR 186 HB 0.00 0.03 0.15 -0.04 4.32 4.46 2vaqA1 THR 186 HG23 0.01 0.01 -0.24 -0.04 1.22 0.96 2vaqA1 GLY 187 H -0.00 0.42 0.24 -0.55 8.43 8.54 2vaqA1 GLY 187 HA2 -0.05 0.15 0.31 -0.51 4.01 3.90 2vaqA1 GLY 187 HA3 -0.06 -0.03 0.39 -0.51 4.01 3.80 2vaqA1 ARG 188 H -0.08 0.61 0.35 -0.55 8.46 8.78 2vaqA1 ARG 188 HA -0.06 0.21 0.89 -0.75 4.34 4.62 2vaqA1 ARG 188 HB2 -0.05 -0.09 -0.01 -0.04 1.90 1.72 2vaqA1 ARG 188 HB3 -0.08 -0.00 -0.11 -0.04 1.80 1.57 2vaqA1 ARG 188 HG2 -0.02 -0.03 0.14 -0.04 1.67 1.72 2vaqA1 ARG 188 HG3 -0.01 0.16 -0.47 -0.04 1.67 1.31 2vaqA1 ARG 188 HD2 0.03 -0.06 -0.11 -0.04 3.22 3.04 2vaqA1 ARG 188 HD3 0.02 -0.00 -0.07 -0.04 3.22 3.13 2vaqA1 LEU 189 H -0.11 0.57 0.25 -0.55 8.37 8.54 2vaqA1 LEU 189 HA -0.20 0.22 0.99 -0.75 4.35 4.61 2vaqA1 LEU 189 HB2 -0.12 0.01 -0.00 -0.04 1.64 1.49 2vaqA1 LEU 189 HB3 -0.17 -0.09 0.14 -0.04 1.64 1.48 2vaqA1 LEU 189 HG -0.18 0.06 -0.22 -0.04 1.64 1.26 2vaqA1 LEU 189 HD13 -0.09 0.02 -0.09 -0.04 0.93 0.73 2vaqA1 LEU 189 HD23 -0.26 -0.01 -0.19 -0.04 0.89 0.38 2vaqA1 ILE 190 H -0.48 0.78 0.39 -0.55 8.25 8.38 2vaqA1 ILE 190 HA -0.28 0.11 1.06 -0.75 4.18 4.31 2vaqA1 ILE 190 HB -1.88 0.01 -0.12 -0.04 1.89 -0.14 2vaqA1 ILE 190 HG12 -0.13 -0.00 -0.24 -0.04 1.49 1.08 2vaqA1 ILE 190 HG13 -0.31 -0.15 -0.90 -0.04 1.21 -0.20 2vaqA1 ILE 190 HG23 -0.12 0.00 -0.17 -0.04 0.93 0.60 2vaqA1 ILE 190 HD13 -0.30 0.01 -0.24 -0.04 0.88 0.31 2vaqA1 LYS 191 H -0.14 0.65 0.38 -0.55 8.42 8.76 2vaqA1 LYS 191 HA -0.15 0.31 1.12 -0.75 4.32 4.85 2vaqA1 LYS 191 HB2 -0.13 -0.01 -0.06 -0.04 1.87 1.63 2vaqA1 LYS 191 HB3 -0.07 0.06 0.08 -0.04 1.79 1.82 2vaqA1 LYS 191 HG2 -0.13 -0.01 -0.53 -0.04 1.46 0.75 2vaqA1 LYS 191 HG3 -0.39 -0.03 -0.14 -0.04 1.46 0.87 2vaqA1 LYS 191 HD2 0.00 0.02 -0.10 -0.04 1.69 1.56 2vaqA1 LYS 191 HD3 -0.03 -0.02 -0.13 -0.04 1.68 1.46 2vaqA1 LYS 191 HE2 -0.02 -0.04 -0.10 -0.04 2.99 2.79 2vaqA1 LYS 191 HE3 0.09 -0.00 -0.10 -0.04 2.99 2.94 2vaqA1 TYR 192 H 0.14 0.68 0.33 -0.55 8.29 8.89 2vaqA1 TYR 192 HA 0.08 0.28 0.94 -0.75 4.56 5.11 2vaqA1 TYR 192 HB2 0.21 -0.02 -0.11 -0.04 3.06 3.10 2vaqA1 TYR 192 HB3 0.03 -0.04 0.06 -0.04 2.98 2.99 2vaqA1 TYR 192 HD2 0.08 -0.02 -0.28 -0.04 7.15 6.89 2vaqA1 TYR 192 HE2 0.09 0.13 -0.20 -0.04 6.85 6.83 2vaqA1 ASP 193 H -0.37 0.54 0.08 -0.55 8.40 8.10 2vaqA1 ASP 193 HA -0.24 0.22 1.01 -0.75 4.63 4.86 2vaqA1 ASP 193 HB2 -0.13 0.10 0.01 -0.04 2.71 2.64 2vaqA1 ASP 193 HB3 -0.17 -0.10 0.23 -0.04 2.70 2.61 2vaqA1 PRO 194 HA -0.24 0.07 0.28 -0.51 4.44 4.05 2vaqA1 PRO 194 HB2 -0.01 0.04 -0.01 -0.04 2.28 2.25 2vaqA1 PRO 194 HB3 0.11 0.03 0.04 -0.04 2.02 2.17 2vaqA1 PRO 194 HG2 -0.03 0.29 0.07 -0.04 2.03 2.33 2vaqA1 PRO 194 HG3 0.15 -0.01 -0.02 -0.04 2.03 2.11 2vaqA1 PRO 194 HD2 -0.13 0.11 0.05 -0.04 3.68 3.66 2vaqA1 PRO 194 HD3 -0.20 0.36 0.13 -0.04 3.65 3.91 2vaqA1 SER 195 H -0.11 0.05 -0.40 -0.55 8.46 7.45 2vaqA1 SER 195 HA -0.03 0.18 0.67 -0.75 4.49 4.56 2vaqA1 SER 195 HB2 -0.02 0.03 0.06 -0.04 3.95 3.98 2vaqA1 SER 195 HB3 -0.03 0.02 0.04 -0.04 3.93 3.92 2vaqA1 THR 196 H -0.14 0.24 -0.01 -0.55 8.28 7.82 2vaqA1 THR 196 HA -0.04 0.27 0.99 -0.75 4.39 4.86 2vaqA1 THR 196 HB -0.03 0.03 0.12 -0.04 4.32 4.40 2vaqA1 THR 196 HG23 -0.03 -0.00 -0.07 -0.04 1.22 1.08 2vaqA1 LYS 197 H -0.23 0.38 0.01 -0.55 8.42 8.02 2vaqA1 LYS 197 HA -0.23 -0.02 0.19 -0.75 4.32 3.50 2vaqA1 LYS 197 HB2 0.02 0.07 -0.49 -0.04 1.87 1.43 2vaqA1 LYS 197 HB3 0.10 -0.02 0.22 -0.04 1.79 2.04 2vaqA1 LYS 197 HG2 0.11 -0.01 -0.00 -0.04 1.46 1.51 2vaqA1 LYS 197 HG3 0.29 -0.01 0.04 -0.04 1.46 1.74 2vaqA1 LYS 197 HD2 0.13 -0.03 -0.02 -0.04 1.69 1.72 2vaqA1 LYS 197 HD3 0.01 0.05 -0.13 -0.04 1.68 1.56 2vaqA1 LYS 197 HE2 0.03 0.02 -0.04 -0.04 2.99 2.96 2vaqA1 LYS 197 HE3 0.02 0.01 -0.14 -0.04 2.99 2.84 2vaqA1 GLU 198 H -0.14 0.02 -0.38 -0.55 8.60 7.55 2vaqA1 GLU 198 HA 0.09 0.24 1.11 -0.75 4.29 4.98 2vaqA1 GLU 198 HB2 -0.02 -0.08 0.01 -0.04 2.09 1.96 2vaqA1 GLU 198 HB3 0.02 0.05 -0.18 -0.04 1.99 1.84 2vaqA1 GLU 198 HG2 0.03 -0.00 0.03 -0.04 2.34 2.36 2vaqA1 GLU 198 HG3 0.02 0.13 -0.14 -0.04 2.34 2.31 2vaqA1 THR 199 H 0.16 0.19 0.23 -0.55 8.28 8.31 2vaqA1 THR 199 HA 0.28 0.26 0.81 -0.75 4.39 4.99 2vaqA1 THR 199 HB 0.16 -0.04 0.24 -0.04 4.32 4.63 2vaqA1 THR 199 HG23 0.31 0.01 -0.14 -0.04 1.22 1.36 2vaqA1 THR 200 H 0.08 0.70 0.39 -0.55 8.28 8.91 2vaqA1 THR 200 HA 0.04 0.16 1.04 -0.75 4.39 4.87 2vaqA1 THR 200 HB 0.01 -0.05 -0.01 -0.04 4.32 4.23 2vaqA1 THR 200 HG23 0.03 0.04 -0.04 -0.04 1.22 1.21 2vaqA1 LEU 201 H 0.02 0.17 0.13 -0.55 8.37 8.14 2vaqA1 LEU 201 HA -0.06 0.08 0.77 -0.75 4.35 4.38 2vaqA1 LEU 201 HB2 0.01 -0.05 -0.02 -0.04 1.64 1.55 2vaqA1 LEU 201 HB3 0.01 -0.01 0.10 -0.04 1.64 1.71 2vaqA1 LEU 201 HG -0.02 0.04 -0.57 -0.04 1.64 1.05 2vaqA1 LEU 201 HD13 -0.04 0.03 -0.18 -0.04 0.93 0.69 2vaqA1 LEU 201 HD23 0.01 -0.00 -0.14 -0.04 0.89 0.72 2vaqA1 LEU 202 H -0.15 0.54 0.37 -0.55 8.37 8.58 2vaqA1 LEU 202 HA -0.12 0.16 0.72 -0.75 4.35 4.35 2vaqA1 LEU 202 HB2 -0.35 0.01 -0.06 -0.04 1.64 1.20 2vaqA1 LEU 202 HB3 -1.00 -0.01 -0.12 -0.04 1.64 0.46 2vaqA1 LEU 202 HG -0.15 0.00 -0.21 -0.04 1.64 1.24 2vaqA1 LEU 202 HD13 -0.12 -0.01 -0.23 -0.04 0.93 0.53 2vaqA1 LEU 202 HD23 -0.09 0.02 -0.18 -0.04 0.89 0.59 2vaqA1 LEU 203 H -0.13 0.47 0.29 -0.55 8.37 8.45 2vaqA1 LEU 203 HA -0.00 0.18 0.73 -0.75 4.35 4.50 2vaqA1 LEU 203 HB2 -0.12 -0.10 -0.07 -0.04 1.64 1.31 2vaqA1 LEU 203 HB3 -0.03 0.03 -0.17 -0.04 1.64 1.43 2vaqA1 LEU 203 HG 0.10 0.26 -0.23 -0.04 1.64 1.72 2vaqA1 LEU 203 HD13 0.11 -0.02 -0.18 -0.04 0.93 0.80 2vaqA1 LEU 203 HD23 0.06 0.01 0.07 -0.04 0.89 0.99 2vaqA1 LYS 204 H -0.00 0.24 0.11 -0.55 8.42 8.21 2vaqA1 LYS 204 HA -0.03 0.24 1.01 -0.75 4.32 4.79 2vaqA1 LYS 204 HB2 -0.00 -0.01 0.11 -0.04 1.87 1.92 2vaqA1 LYS 204 HB3 -0.01 -0.03 -0.14 -0.04 1.79 1.58 2vaqA1 LYS 204 HG2 0.01 -0.04 -0.05 -0.04 1.46 1.34 2vaqA1 LYS 204 HG3 -0.00 0.07 -0.33 -0.04 1.46 1.16 2vaqA1 LYS 204 HD2 0.00 0.01 -0.04 -0.04 1.69 1.63 2vaqA1 LYS 204 HD3 0.01 -0.01 -0.07 -0.04 1.68 1.56 2vaqA1 LYS 204 HE2 0.01 0.00 -0.05 -0.04 2.99 2.92 2vaqA1 LYS 204 HE3 0.01 0.01 -0.05 -0.04 2.99 2.92 2vaqA1 GLU 205 H -0.01 0.20 0.10 -0.55 8.60 8.34 2vaqA1 GLU 205 HA -0.01 0.10 0.29 -0.75 4.29 3.92 2vaqA1 GLU 205 HB2 -0.01 0.05 -0.22 -0.04 2.09 1.87 2vaqA1 GLU 205 HB3 -0.02 0.02 0.23 -0.04 1.99 2.17 2vaqA1 GLU 205 HG2 -0.01 0.10 0.13 -0.04 2.34 2.51 2vaqA1 GLU 205 HG3 -0.01 -0.08 -0.00 -0.04 2.34 2.21 2vaqA1 LEU 206 H -0.02 0.43 -0.40 -0.55 8.37 7.83 2vaqA1 LEU 206 HA 0.00 0.23 0.63 -0.75 4.35 4.45 2vaqA1 LEU 206 HB2 -0.04 -0.14 -0.25 -0.04 1.64 1.18 2vaqA1 LEU 206 HB3 -0.02 -0.03 -0.15 -0.04 1.64 1.39 2vaqA1 LEU 206 HG -0.03 0.07 -0.61 -0.04 1.64 1.03 2vaqA1 LEU 206 HD13 -0.06 -0.02 -0.32 -0.04 0.93 0.49 2vaqA1 LEU 206 HD23 -0.01 0.03 -0.26 -0.04 0.89 0.61 2vaqA1 HIS 207 H 0.09 0.16 -0.02 -0.55 8.41 8.09 2vaqA1 HIS 207 HA -0.02 0.28 0.55 -0.75 4.63 4.68 2vaqA1 HIS 207 HB2 -0.02 0.07 0.02 -0.04 3.26 3.29 2vaqA1 HIS 207 HB3 -0.03 -0.20 0.10 -0.04 3.20 3.03 2vaqA1 HIS 207 HD2 -0.01 0.12 -0.28 -0.04 6.97 6.77 2vaqA1 HIS 207 HE1 0.03 0.03 -0.04 -0.04 7.75 7.73 2vaqA1 VAL 208 H 0.04 0.42 0.12 -0.55 8.24 8.27 2vaqA1 VAL 208 HA -0.15 0.16 0.42 -0.75 4.13 3.80 2vaqA1 VAL 208 HB -0.13 -0.05 0.35 -0.04 2.12 2.25 2vaqA1 VAL 208 HG13 -0.40 -0.01 -0.00 -0.04 0.97 0.52 2vaqA1 VAL 208 HG23 -0.07 0.01 -0.11 -0.04 0.95 0.73 2vaqA1 PRO 209 HA -0.08 0.32 0.53 -0.51 4.44 4.70 2vaqA1 PRO 209 HB2 -0.09 0.10 -0.04 -0.04 2.28 2.21 2vaqA1 PRO 209 HB3 -0.07 -0.06 -0.09 -0.04 2.02 1.76 2vaqA1 PRO 209 HG2 -0.15 0.07 0.01 -0.04 2.03 1.92 2vaqA1 PRO 209 HG3 -0.09 -0.12 0.01 -0.04 2.03 1.79 2vaqA1 PRO 209 HD2 -0.16 0.19 0.29 -0.04 3.68 3.96 2vaqA1 PRO 209 HD3 -0.06 -0.05 -0.08 -0.04 3.65 3.41 2vaqA1 GLY 210 H -0.08 0.11 0.17 -0.55 8.43 8.09 2vaqA1 GLY 210 HA2 -0.49 0.02 0.44 -0.51 4.01 3.46 2vaqA1 GLY 210 HA3 -0.07 0.05 0.41 -0.51 4.01 3.89 2vaqA1 GLY 211 H 0.10 0.52 -0.32 -0.55 8.43 8.19 2vaqA1 GLY 211 HA2 0.17 0.06 0.41 -0.51 4.01 4.14 2vaqA1 GLY 211 HA3 0.13 -0.25 0.51 -0.51 4.01 3.88 2vaqA1 ALA 212 H 0.09 0.27 0.24 -0.55 8.40 8.44 2vaqA1 ALA 212 HA 0.03 0.17 0.46 -0.75 4.34 4.23 2vaqA1 ALA 212 HB3 0.02 0.02 -0.04 -0.04 1.41 1.37 2vaqA1 GLU 213 H -0.00 0.58 0.29 -0.55 8.60 8.92 2vaqA1 GLU 213 HA 0.06 0.11 0.60 -0.75 4.29 4.30 2vaqA1 GLU 213 HB2 0.14 0.34 -0.14 -0.04 2.09 2.38 2vaqA1 GLU 213 HB3 0.13 -0.07 -0.19 -0.04 1.99 1.82 2vaqA1 GLU 213 HG2 0.35 -0.09 -0.05 -0.04 2.34 2.51 2vaqA1 GLU 213 HG3 0.17 0.26 0.00 -0.04 2.34 2.73 2vaqA1 VAL 214 H 0.02 0.15 0.16 -0.55 8.24 8.03 2vaqA1 VAL 214 HA -0.27 0.21 0.79 -0.75 4.13 4.12 2vaqA1 VAL 214 HB -0.10 -0.01 -0.03 -0.04 2.12 1.93 2vaqA1 VAL 214 HG13 -0.01 -0.00 -0.12 -0.04 0.97 0.79 2vaqA1 VAL 214 HG23 -0.23 0.01 0.05 -0.04 0.95 0.74 2vaqA1 SER 215 H -0.49 0.41 0.33 -0.55 8.46 8.16 2vaqA1 SER 215 HA -0.12 0.21 0.62 -0.75 4.49 4.44 2vaqA1 SER 215 HB2 -0.52 -0.01 0.13 -0.04 3.95 3.51 2vaqA1 SER 215 HB3 -2.44 0.16 0.08 -0.04 3.93 1.69 2vaqA1 ALA 216 H -0.11 0.25 0.22 -0.55 8.40 8.21 2vaqA1 ALA 216 HA -0.08 0.09 0.42 -0.75 4.34 4.01 2vaqA1 ALA 216 HB3 -0.11 0.03 0.16 -0.04 1.41 1.45 2vaqA1 ASP 217 H -0.13 -0.12 -0.61 -0.55 8.40 6.99 2vaqA1 ASP 217 HA -0.02 0.29 0.88 -0.75 4.63 5.03 2vaqA1 ASP 217 HB2 0.02 0.07 0.13 -0.04 2.71 2.89 2vaqA1 ASP 217 HB3 -0.00 0.06 -0.07 -0.04 2.70 2.65 2vaqA1 SER 218 H -0.14 0.36 -0.05 -0.55 8.46 8.09 2vaqA1 SER 218 HA -0.10 0.03 0.34 -0.75 4.49 4.00 2vaqA1 SER 218 HB2 0.03 0.11 0.04 -0.04 3.95 4.09 2vaqA1 SER 218 HB3 0.02 -0.06 0.05 -0.04 3.93 3.91 2vaqA1 SER 219 H -0.04 -0.05 -0.62 -0.55 8.46 7.21 2vaqA1 SER 219 HA 0.14 0.15 0.66 -0.75 4.49 4.69 2vaqA1 SER 219 HB2 0.41 0.02 0.02 -0.04 3.95 4.36 2vaqA1 SER 219 HB3 0.18 0.09 0.00 -0.04 3.93 4.16 2vaqA1 PHE 220 H -0.35 0.03 -0.03 -0.55 8.34 7.43 2vaqA1 PHE 220 HA -0.10 0.10 0.89 -0.75 4.62 4.76 2vaqA1 PHE 220 HB2 -0.61 0.25 0.02 -0.04 3.15 2.76 2vaqA1 PHE 220 HB3 -0.56 0.01 -0.35 -0.04 3.06 2.12 2vaqA1 PHE 220 HD2 -0.26 0.04 -0.40 -0.04 7.28 6.62 2vaqA1 PHE 220 HE2 -0.29 0.01 -0.14 -0.04 7.38 6.92 2vaqA1 PHE 220 HZ -0.11 -0.02 -0.06 -0.04 7.32 7.09 2vaqA1 VAL 221 H 0.06 0.77 0.35 -0.55 8.24 8.87 2vaqA1 VAL 221 HA -0.17 0.16 1.03 -0.75 4.13 4.40 2vaqA1 VAL 221 HB -0.14 0.02 -0.16 -0.04 2.12 1.81 2vaqA1 VAL 221 HG13 -0.41 -0.00 -0.14 -0.04 0.97 0.38 2vaqA1 VAL 221 HG23 -0.28 0.02 -0.19 -0.04 0.95 0.46 2vaqA1 LEU 222 H -0.05 0.72 0.39 -0.55 8.37 8.88 2vaqA1 LEU 222 HA -0.08 0.44 1.07 -0.75 4.35 5.02 2vaqA1 LEU 222 HB2 -0.08 -0.09 -0.02 -0.04 1.64 1.41 2vaqA1 LEU 222 HB3 -0.06 0.03 -0.08 -0.04 1.64 1.48 2vaqA1 LEU 222 HG 0.02 -0.06 -0.25 -0.04 1.64 1.32 2vaqA1 LEU 222 HD13 -0.59 -0.02 -0.24 -0.04 0.93 0.04 2vaqA1 LEU 222 HD23 -0.29 0.01 -0.22 -0.04 0.89 0.34 2vaqA1 VAL 223 H -0.05 0.58 0.33 -0.55 8.24 8.55 2vaqA1 VAL 223 HA -0.01 0.15 0.64 -0.75 4.13 4.15 2vaqA1 VAL 223 HB -0.05 -0.01 -0.02 -0.04 2.12 2.01 2vaqA1 VAL 223 HG13 -0.04 -0.03 -0.15 -0.04 0.97 0.71 2vaqA1 VAL 223 HG23 -0.04 0.05 -0.24 -0.04 0.95 0.67 2vaqA1 ALA 224 H -0.00 0.70 0.07 -0.55 8.40 8.63 2vaqA1 ALA 224 HA -0.04 0.22 0.94 -0.75 4.34 4.70 2vaqA1 ALA 224 HB3 0.00 -0.01 -0.09 -0.04 1.41 1.27 2vaqA1 GLU 225 H -0.05 0.69 0.24 -0.55 8.60 8.93 2vaqA1 GLU 225 HA -0.03 0.12 0.71 -0.75 4.29 4.33 2vaqA1 GLU 225 HB2 -0.01 0.03 0.13 -0.04 2.09 2.20 2vaqA1 GLU 225 HB3 0.04 0.01 0.03 -0.04 1.99 2.03 2vaqA1 GLU 225 HG2 -0.00 -0.05 -0.19 -0.04 2.34 2.06 2vaqA1 GLU 225 HG3 -0.02 0.06 -0.33 -0.04 2.34 2.01 2vaqA1 PHE 226 H 0.02 0.58 0.13 -0.55 8.34 8.52 2vaqA1 PHE 226 HA -0.20 0.15 0.48 -0.75 4.62 4.29 2vaqA1 PHE 226 HB2 -0.24 0.04 0.27 -0.04 3.15 3.18 2vaqA1 PHE 226 HB3 -0.26 0.02 0.31 -0.04 3.06 3.09 2vaqA1 PHE 226 HD2 -0.20 0.11 -0.20 -0.04 7.28 6.95 2vaqA1 PHE 226 HE2 -0.04 0.00 -0.08 -0.04 7.38 7.22 2vaqA1 PHE 226 HZ 0.05 0.00 -0.03 -0.04 7.32 7.30 2vaqA1 LEU 227 H -0.13 0.56 0.06 -0.55 8.37 8.31 2vaqA1 LEU 227 HA -0.35 0.11 0.45 -0.75 4.35 3.80 2vaqA1 LEU 227 HB2 -0.96 0.12 -0.06 -0.04 1.64 0.70 2vaqA1 LEU 227 HB3 -1.04 0.02 0.04 -0.04 1.64 0.62 2vaqA1 LEU 227 HG -0.07 -0.03 -0.04 -0.04 1.64 1.46 2vaqA1 LEU 227 HD13 -0.14 0.01 -0.17 -0.04 0.93 0.59 2vaqA1 LEU 227 HD23 0.04 -0.00 0.00 -0.04 0.89 0.89 2vaqA1 SER 228 H -0.16 0.16 -0.45 -0.55 8.46 7.46 2vaqA1 SER 228 HA 0.15 0.21 0.81 -0.75 4.49 4.91 2vaqA1 SER 228 HB2 0.09 -0.09 0.03 -0.04 3.95 3.93 2vaqA1 SER 228 HB3 0.07 -0.01 0.09 -0.04 3.93 4.04 2vaqA1 HIS 229 H -0.39 0.27 -0.14 -0.55 8.41 7.59 2vaqA1 HIS 229 HA -0.16 0.11 0.47 -0.75 4.63 4.29 2vaqA1 HIS 229 HB2 -0.08 0.07 -0.27 -0.04 3.26 2.95 2vaqA1 HIS 229 HB3 -0.11 0.02 -0.05 -0.04 3.20 3.02 2vaqA1 HIS 229 HD2 -0.06 0.02 -0.31 -0.04 6.97 6.57 2vaqA1 HIS 229 HE1 -0.15 -0.01 0.07 -0.04 7.75 7.61 2vaqA1 GLN 230 H -0.07 0.29 0.05 -0.55 8.47 8.19 2vaqA1 GLN 230 HA -0.07 0.10 1.10 -0.75 4.36 4.73 2vaqA1 GLN 230 HB2 -0.05 -0.01 -0.05 -0.04 2.15 1.99 2vaqA1 GLN 230 HB3 -0.02 0.19 -0.20 -0.04 2.02 1.95 2vaqA1 GLN 230 HG2 -0.02 -0.10 -0.15 -0.04 2.40 2.09 2vaqA1 GLN 230 HG3 -0.03 -0.09 -0.30 -0.04 2.39 1.92 2vaqA1 GLN 230 HE21 0.01 0.02 -0.07 -0.04 6.97 6.89 2vaqA1 GLN 230 HE22 -0.00 -0.09 -0.12 -0.04 7.69 7.44 2vaqA1 ILE 231 H -0.15 0.66 0.33 -0.55 8.25 8.53 2vaqA1 ILE 231 HA -0.09 0.18 0.87 -0.75 4.18 4.38 2vaqA1 ILE 231 HB -0.27 -0.13 0.12 -0.04 1.89 1.57 2vaqA1 ILE 231 HG12 -0.37 0.07 -0.12 -0.04 1.49 1.03 2vaqA1 ILE 231 HG13 -0.61 -0.02 -0.18 -0.04 1.21 0.36 2vaqA1 ILE 231 HG23 -0.08 -0.00 -0.25 -0.04 0.93 0.56 2vaqA1 ILE 231 HD13 -0.10 -0.00 -0.37 -0.04 0.88 0.36 2vaqA1 VAL 232 H -0.07 0.81 0.35 -0.55 8.24 8.78 2vaqA1 VAL 232 HA -0.09 0.18 1.23 -0.75 4.13 4.70 2vaqA1 VAL 232 HB -0.04 -0.04 0.02 -0.04 2.12 2.02 2vaqA1 VAL 232 HG13 -0.02 0.05 -0.19 -0.04 0.97 0.77 2vaqA1 VAL 232 HG23 -0.03 0.01 -0.19 -0.04 0.95 0.70 2vaqA1 LYS 233 H -0.15 0.65 0.29 -0.55 8.42 8.66 2vaqA1 LYS 233 HA -0.25 0.24 1.04 -0.75 4.32 4.60 2vaqA1 LYS 233 HB2 -0.47 -0.04 -0.07 -0.04 1.87 1.25 2vaqA1 LYS 233 HB3 -0.46 0.02 0.05 -0.04 1.79 1.36 2vaqA1 LYS 233 HG2 -1.11 0.06 -0.34 -0.04 1.46 0.03 2vaqA1 LYS 233 HG3 -1.14 -0.05 -0.13 -0.04 1.46 0.09 2vaqA1 LYS 233 HD2 -0.98 0.03 -0.12 -0.04 1.69 0.59 2vaqA1 LYS 233 HD3 -2.69 -0.04 -0.17 -0.04 1.68 -1.27 2vaqA1 LYS 233 HE2 -3.09 -0.12 -0.09 -0.04 2.99 -0.36 2vaqA1 LYS 233 HE3 -0.94 0.04 -0.05 -0.04 2.99 1.99 2vaqA1 TYR 234 H -0.06 0.76 0.31 -0.55 8.29 8.75 2vaqA1 TYR 234 HA -0.10 0.40 0.93 -0.75 4.56 5.03 2vaqA1 TYR 234 HB2 -0.07 -0.04 -0.08 -0.04 3.06 2.83 2vaqA1 TYR 234 HB3 -0.09 -0.10 0.07 -0.04 2.98 2.81 2vaqA1 TYR 234 HD2 0.01 -0.10 -0.38 -0.04 7.15 6.64 2vaqA1 TYR 234 HE2 0.06 0.08 -0.09 -0.04 6.85 6.86 2vaqA1 TRP 235 H -0.25 0.49 0.21 -0.55 7.97 7.88 2vaqA1 TRP 235 HA 0.05 0.04 0.64 -0.75 4.62 4.60 2vaqA1 TRP 235 HB2 -0.18 0.18 -0.01 -0.04 3.23 3.18 2vaqA1 TRP 235 HB3 -0.05 0.14 -0.22 -0.04 3.23 3.06 2vaqA1 TRP 235 HD1 -0.13 0.16 -0.03 -0.04 7.22 7.19 2vaqA1 TRP 235 HE1 -0.08 0.01 -0.12 -0.04 10.20 9.96 2vaqA1 TRP 235 HE3 0.08 0.13 -0.02 -0.04 7.59 7.73 2vaqA1 TRP 235 HZ2 -0.08 0.03 -0.08 -0.04 7.44 7.27 2vaqA1 TRP 235 HZ3 0.12 -0.08 -0.10 -0.04 7.13 7.03 2vaqA1 TRP 235 HH2 -0.01 -0.01 -0.07 -0.04 7.19 7.06 2vaqA1 LEU 236 H 0.23 0.55 0.43 -0.55 8.37 9.04 2vaqA1 LEU 236 HA 0.22 0.16 1.02 -0.75 4.35 5.00 2vaqA1 LEU 236 HB2 0.13 0.13 -0.08 -0.04 1.64 1.79 2vaqA1 LEU 236 HB3 0.18 -0.03 0.04 -0.04 1.64 1.79 2vaqA1 LEU 236 HG 0.17 -0.02 -0.20 -0.04 1.64 1.55 2vaqA1 LEU 236 HD13 -0.11 -0.03 -0.33 -0.04 0.93 0.42 2vaqA1 LEU 236 HD23 0.28 0.00 -0.17 -0.04 0.89 0.96 2vaqA1 GLU 237 H 0.30 0.35 0.26 -0.55 8.60 8.96 2vaqA1 GLU 237 HA 0.11 0.26 0.81 -0.75 4.29 4.71 2vaqA1 GLU 237 HB2 0.14 -0.05 0.05 -0.04 2.09 2.19 2vaqA1 GLU 237 HB3 0.08 -0.05 0.19 -0.04 1.99 2.17 2vaqA1 GLU 237 HG2 0.13 -0.00 -0.11 -0.04 2.34 2.31 2vaqA1 GLU 237 HG3 0.10 -0.02 -0.07 -0.04 2.34 2.30 2vaqA1 GLY 238 H 0.04 0.11 0.13 -0.55 8.43 8.16 2vaqA1 GLY 238 HA2 -0.04 0.06 0.37 -0.51 4.01 3.89 2vaqA1 GLY 238 HA3 -0.12 0.11 0.65 -0.51 4.01 4.14 2vaqA1 PRO 239 HA -0.08 0.14 0.47 -0.51 4.44 4.46 2vaqA1 PRO 239 HB2 -0.12 0.07 0.03 -0.04 2.28 2.22 2vaqA1 PRO 239 HB3 -0.09 0.02 0.10 -0.04 2.02 2.01 2vaqA1 PRO 239 HG2 -0.25 0.07 -0.01 -0.04 2.03 1.79 2vaqA1 PRO 239 HG3 -0.14 0.05 0.06 -0.04 2.03 1.95 2vaqA1 PRO 239 HD2 -0.27 0.10 0.22 -0.04 3.68 3.70 2vaqA1 PRO 239 HD3 -0.12 0.11 0.19 -0.04 3.65 3.79 2vaqA1 LYS 240 H -0.38 0.07 -0.38 -0.55 8.42 7.18 2vaqA1 LYS 240 HA -0.23 0.21 0.66 -0.75 4.32 4.20 2vaqA1 LYS 240 HB2 -1.50 0.01 0.01 -0.04 1.87 0.34 2vaqA1 LYS 240 HB3 -0.89 0.01 0.08 -0.04 1.79 0.94 2vaqA1 LYS 240 HG2 -0.35 0.06 -0.12 -0.04 1.46 1.01 2vaqA1 LYS 240 HG3 -0.61 -0.06 -0.06 -0.04 1.46 0.69 2vaqA1 LYS 240 HD2 -0.63 -0.02 -0.04 -0.04 1.69 0.96 2vaqA1 LYS 240 HD3 -0.50 0.02 -0.04 -0.04 1.68 1.12 2vaqA1 LYS 240 HE2 -0.08 0.02 -0.04 -0.04 2.99 2.85 2vaqA1 LYS 240 HE3 -0.18 0.01 -0.05 -0.04 2.99 2.74 2vaqA1 LYS 241 H -0.08 0.22 -0.69 -0.55 8.42 7.32 2vaqA1 LYS 241 HA 0.10 0.01 0.03 -0.75 4.32 3.72 2vaqA1 LYS 241 HB2 0.04 0.04 -0.20 -0.04 1.87 1.70 2vaqA1 LYS 241 HB3 0.01 -0.05 -0.03 -0.04 1.79 1.67 2vaqA1 LYS 241 HG2 0.05 0.02 -0.29 -0.04 1.46 1.20 2vaqA1 LYS 241 HG3 0.09 0.22 -0.19 -0.04 1.46 1.54 2vaqA1 LYS 241 HD2 0.05 -0.06 -0.03 -0.04 1.69 1.62 2vaqA1 LYS 241 HD3 0.04 -0.05 -0.08 -0.04 1.68 1.55 2vaqA1 LYS 241 HE2 0.07 -0.01 0.03 -0.04 2.99 3.04 2vaqA1 LYS 241 HE3 0.06 -0.07 -0.02 -0.04 2.99 2.92 2vaqA1 GLY 242 H -0.21 0.56 0.33 -0.55 8.43 8.57 2vaqA1 GLY 242 HA2 -0.36 -0.02 0.36 -0.51 4.01 3.48 2vaqA1 GLY 242 HA3 -0.05 0.08 0.55 -0.51 4.01 4.08 2vaqA1 THR 243 H -0.05 0.47 0.01 -0.55 8.28 8.16 2vaqA1 THR 243 HA -0.01 0.14 0.94 -0.75 4.39 4.71 2vaqA1 THR 243 HB 0.17 -0.05 -0.10 -0.04 4.32 4.30 2vaqA1 THR 243 HG23 0.03 0.02 0.08 -0.04 1.22 1.30 2vaqA1 ALA 244 H 0.05 0.14 0.19 -0.55 8.40 8.23 2vaqA1 ALA 244 HA 0.03 0.39 0.99 -0.75 4.34 5.00 2vaqA1 ALA 244 HB3 0.07 -0.02 -0.01 -0.04 1.41 1.41 2vaqA1 GLU 245 H -0.02 0.44 0.26 -0.55 8.60 8.74 2vaqA1 GLU 245 HA 0.03 0.09 0.61 -0.75 4.29 4.27 2vaqA1 GLU 245 HB2 0.12 0.02 -0.06 -0.04 2.09 2.12 2vaqA1 GLU 245 HB3 0.04 0.08 -0.18 -0.04 1.99 1.89 2vaqA1 GLU 245 HG2 0.07 0.01 0.04 -0.04 2.34 2.41 2vaqA1 GLU 245 HG3 0.09 0.09 0.03 -0.04 2.34 2.50 2vaqA1 VAL 246 H -0.00 0.14 0.09 -0.55 8.24 7.92 2vaqA1 VAL 246 HA -0.05 0.08 0.74 -0.75 4.13 4.14 2vaqA1 VAL 246 HB -0.02 0.00 0.04 -0.04 2.12 2.10 2vaqA1 VAL 246 HG13 -0.05 -0.00 -0.20 -0.04 0.97 0.68 2vaqA1 VAL 246 HG23 -0.01 0.00 -0.01 -0.04 0.95 0.89 2vaqA1 LEU 247 H -0.10 0.65 0.36 -0.55 8.37 8.73 2vaqA1 LEU 247 HA -0.07 0.18 0.77 -0.75 4.35 4.49 2vaqA1 LEU 247 HB2 -0.20 -0.04 -0.10 -0.04 1.64 1.26 2vaqA1 LEU 247 HB3 -0.17 -0.02 -0.04 -0.04 1.64 1.38 2vaqA1 LEU 247 HG -0.08 0.02 -0.35 -0.04 1.64 1.18 2vaqA1 LEU 247 HD13 -0.09 -0.02 -0.21 -0.04 0.93 0.57 2vaqA1 LEU 247 HD23 -0.10 -0.05 -0.18 -0.04 0.89 0.52 2vaqA1 VAL 248 H -0.16 0.28 0.24 -0.55 8.24 8.04 2vaqA1 VAL 248 HA -0.09 0.16 0.42 -0.75 4.13 3.87 2vaqA1 VAL 248 HB -0.18 -0.08 -0.23 -0.04 2.12 1.59 2vaqA1 VAL 248 HG13 -0.40 -0.02 -0.35 -0.04 0.97 0.16 2vaqA1 VAL 248 HG23 -0.09 0.04 0.08 -0.04 0.95 0.93 2vaqA1 LYS 249 H -0.08 0.16 0.13 -0.55 8.42 8.08 2vaqA1 LYS 249 HA -0.08 0.15 1.34 -0.75 4.32 4.98 2vaqA1 LYS 249 HB2 -0.05 -0.10 0.15 -0.04 1.87 1.84 2vaqA1 LYS 249 HB3 -0.03 0.11 0.13 -0.04 1.79 1.95 2vaqA1 LYS 249 HG2 -0.02 0.23 0.07 -0.04 1.46 1.70 2vaqA1 LYS 249 HG3 -0.04 -0.16 -0.17 -0.04 1.46 1.04 2vaqA1 LYS 249 HD2 -0.02 -0.08 -0.04 -0.04 1.69 1.52 2vaqA1 LYS 249 HD3 -0.03 -0.02 0.00 -0.04 1.68 1.59 2vaqA1 LYS 249 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.91 2vaqA1 LYS 249 HE3 0.01 0.21 -0.02 -0.04 2.99 3.14 2vaqA1 ILE 250 H -0.06 0.47 -0.05 -0.55 8.25 8.06 2vaqA1 ILE 250 HA -0.06 0.17 0.67 -0.75 4.18 4.21 2vaqA1 ILE 250 HB -0.08 -0.04 -0.31 -0.04 1.89 1.42 2vaqA1 ILE 250 HG12 -0.20 -0.11 -0.68 -0.04 1.49 0.47 2vaqA1 ILE 250 HG13 -0.22 -0.05 -0.30 -0.04 1.21 0.60 2vaqA1 ILE 250 HG23 -0.02 0.03 -0.17 -0.04 0.93 0.73 2vaqA1 ILE 250 HD13 -0.24 0.02 -0.25 -0.04 0.88 0.37 2vaqA1 PRO 251 HA 0.27 0.06 0.55 -0.51 4.44 4.81 2vaqA1 PRO 251 HB2 0.01 -0.02 -0.10 -0.04 2.28 2.13 2vaqA1 PRO 251 HB3 -0.01 0.01 0.03 -0.04 2.02 2.01 2vaqA1 PRO 251 HG2 -0.01 0.03 0.01 -0.04 2.03 2.01 2vaqA1 PRO 251 HG3 -0.05 0.06 -0.01 -0.04 2.03 1.99 2vaqA1 PRO 251 HD2 -0.00 0.08 0.09 -0.04 3.68 3.80 2vaqA1 PRO 251 HD3 -0.03 0.15 0.08 -0.04 3.65 3.81 2vaqA1 ASN 252 H 0.16 0.14 0.22 -0.55 8.53 8.51 2vaqA1 ASN 252 HA -1.18 0.27 0.52 -0.75 4.76 3.62 2vaqA1 ASN 252 HB2 -0.26 0.03 0.05 -0.04 2.88 2.65 2vaqA1 ASN 252 HB3 -1.57 -0.02 0.09 -0.04 2.79 1.25 2vaqA1 ASN 252 HD21 0.12 -0.05 0.03 -0.04 7.03 7.09 2vaqA1 ASN 252 HD22 -0.52 0.07 0.05 -0.04 7.74 7.30 2vaqA1 PRO 253 HA -0.05 0.41 0.72 -0.51 4.44 5.01 2vaqA1 PRO 253 HB2 -0.03 -0.01 -0.16 -0.04 2.28 2.03 2vaqA1 PRO 253 HB3 -0.07 -0.00 -0.20 -0.04 2.02 1.70 2vaqA1 PRO 253 HG2 -0.09 -0.12 -0.25 -0.04 2.03 1.53 2vaqA1 PRO 253 HG3 -0.12 -0.04 -0.14 -0.04 2.03 1.69 2vaqA1 PRO 253 HD2 -0.50 0.12 0.41 -0.04 3.68 3.66 2vaqA1 PRO 253 HD3 -0.27 0.21 -0.02 -0.04 3.65 3.52 2vaqA1 GLY 254 H -0.00 0.55 0.29 -0.55 8.43 8.72 2vaqA1 GLY 254 HA2 0.11 0.12 0.98 -0.51 4.01 4.71 2vaqA1 GLY 254 HA3 0.06 0.14 0.59 -0.51 4.01 4.29 2vaqA1 ASN 255 H 0.09 0.71 0.45 -0.55 8.53 9.24 2vaqA1 ASN 255 HA 0.15 -0.11 0.62 -0.75 4.76 4.67 2vaqA1 ASN 255 HB2 0.13 0.13 0.20 -0.04 2.88 3.30 2vaqA1 ASN 255 HB3 0.09 -0.02 0.10 -0.04 2.79 2.92 2vaqA1 ASN 255 HD21 -0.07 -0.07 0.16 -0.04 7.03 7.01 2vaqA1 ASN 255 HD22 -0.12 0.12 0.10 -0.04 7.74 7.81 2vaqA1 ILE 256 H 0.13 0.05 0.25 -0.55 8.25 8.14 2vaqA1 ILE 256 HA 0.23 0.40 1.03 -0.75 4.18 5.09 2vaqA1 ILE 256 HB 0.14 -0.08 -0.16 -0.04 1.89 1.75 2vaqA1 ILE 256 HG12 0.30 0.03 -0.26 -0.04 1.49 1.51 2vaqA1 ILE 256 HG13 0.15 0.05 -0.30 -0.04 1.21 1.07 2vaqA1 ILE 256 HG23 0.24 -0.02 -0.40 -0.04 0.93 0.70 2vaqA1 ILE 256 HD13 0.09 -0.01 -0.39 -0.04 0.88 0.53 2vaqA1 LYS 257 H 0.26 0.66 0.35 -0.55 8.42 9.14 2vaqA1 LYS 257 HA 0.17 0.12 0.96 -0.75 4.32 4.81 2vaqA1 LYS 257 HB2 0.20 0.05 0.26 -0.04 1.87 2.34 2vaqA1 LYS 257 HB3 0.16 0.06 0.15 -0.04 1.79 2.13 2vaqA1 LYS 257 HG2 0.15 -0.07 -0.33 -0.04 1.46 1.17 2vaqA1 LYS 257 HG3 0.16 -0.02 0.01 -0.04 1.46 1.57 2vaqA1 LYS 257 HD2 0.13 -0.02 0.19 -0.04 1.69 1.95 2vaqA1 LYS 257 HD3 0.13 0.05 0.33 -0.04 1.68 2.14 2vaqA1 LYS 257 HE2 0.08 -0.07 0.08 -0.04 2.99 3.04 2vaqA1 LYS 257 HE3 0.07 -0.01 0.17 -0.04 2.99 3.18 2vaqA1 ARG 258 H 0.13 0.10 0.17 -0.55 8.46 8.32 2vaqA1 ARG 258 HA -0.31 0.24 0.73 -0.75 4.34 4.25 2vaqA1 ARG 258 HB2 -0.01 0.02 0.11 -0.04 1.90 1.98 2vaqA1 ARG 258 HB3 -0.04 -0.05 0.14 -0.04 1.80 1.81 2vaqA1 ARG 258 HG2 -0.27 0.18 0.02 -0.04 1.67 1.56 2vaqA1 ARG 258 HG3 -0.80 0.04 -0.01 -0.04 1.67 0.86 2vaqA1 ARG 258 HD2 -0.24 -0.13 0.13 -0.04 3.22 2.94 2vaqA1 ARG 258 HD3 -0.12 0.10 0.06 -0.04 3.22 3.21 2vaqA1 ASN 259 H -0.26 0.44 0.27 -0.55 8.53 8.43 2vaqA1 ASN 259 HA -0.00 0.40 1.15 -0.75 4.76 5.55 2vaqA1 ASN 259 HB2 0.06 -0.09 0.19 -0.04 2.88 3.00 2vaqA1 ASN 259 HB3 0.20 0.10 -0.01 -0.04 2.79 3.04 2vaqA1 ASN 259 HD21 0.07 0.04 -0.09 -0.04 7.03 7.01 2vaqA1 ASN 259 HD22 0.28 0.08 -0.08 -0.04 7.74 7.98 2vaqA1 ALA 260 H -0.06 0.18 0.17 -0.55 8.40 8.15 2vaqA1 ALA 260 HA -0.09 0.12 0.38 -0.75 4.34 4.00 2vaqA1 ALA 260 HB3 -0.09 0.02 0.13 -0.04 1.41 1.43 2vaqA1 ASP 261 H -0.13 0.00 -0.26 -0.55 8.40 7.48 2vaqA1 ASP 261 HA -0.18 0.22 0.54 -0.75 4.63 4.45 2vaqA1 ASP 261 HB2 -0.27 -0.08 0.02 -0.04 2.71 2.35 2vaqA1 ASP 261 HB3 -0.42 0.06 0.12 -0.04 2.70 2.42 2vaqA1 GLY 262 H -0.25 0.73 -0.40 -0.55 8.43 7.96 2vaqA1 GLY 262 HA2 -0.35 0.02 0.39 -0.51 4.01 3.56 2vaqA1 GLY 262 HA3 -0.28 0.05 0.60 -0.51 4.01 3.87 2vaqA1 HIS 263 H -0.38 -0.11 -0.28 -0.55 8.41 7.09 2vaqA1 HIS 263 HA -0.49 0.20 0.92 -0.75 4.63 4.50 2vaqA1 HIS 263 HB2 -0.28 -0.13 -0.04 -0.04 3.26 2.77 2vaqA1 HIS 263 HB3 -0.39 0.09 0.10 -0.04 3.20 2.96 2vaqA1 HIS 263 HD2 -0.15 -0.03 -0.03 -0.04 6.97 6.72 2vaqA1 HIS 263 HE1 -0.05 0.02 -0.05 -0.04 7.75 7.62 2vaqA1 PHE 264 H -0.41 0.71 0.32 -0.55 8.34 8.41 2vaqA1 PHE 264 HA -0.18 0.18 0.90 -0.75 4.62 4.76 2vaqA1 PHE 264 HB2 -1.86 -0.02 -0.08 -0.04 3.15 1.15 2vaqA1 PHE 264 HB3 -0.52 0.03 -0.22 -0.04 3.06 2.31 2vaqA1 PHE 264 HD2 -0.24 0.01 -0.27 -0.04 7.28 6.74 2vaqA1 PHE 264 HE2 -0.03 0.02 -0.16 -0.04 7.38 7.17 2vaqA1 PHE 264 HZ -0.13 -0.17 -0.07 -0.04 7.32 6.90 2vaqA1 TRP 265 H 0.26 0.62 0.27 -0.55 7.97 8.58 2vaqA1 TRP 265 HA 0.09 0.34 1.18 -0.75 4.62 5.48 2vaqA1 TRP 265 HB2 0.07 0.08 0.28 -0.04 3.23 3.62 2vaqA1 TRP 265 HB3 0.10 0.07 -0.03 -0.04 3.23 3.33 2vaqA1 TRP 265 HD1 0.00 -0.02 -0.09 -0.04 7.22 7.08 2vaqA1 TRP 265 HE1 0.01 -0.06 -0.14 -0.04 10.20 9.98 2vaqA1 TRP 265 HE3 0.09 0.11 -0.28 -0.04 7.59 7.47 2vaqA1 TRP 265 HZ2 -0.00 -0.01 -0.16 -0.04 7.44 7.23 2vaqA1 TRP 265 HZ3 -0.01 0.13 -0.68 -0.04 7.13 6.53 2vaqA1 TRP 265 HH2 -0.12 0.01 -0.24 -0.04 7.19 6.80 2vaqA1 VAL 266 H 0.45 0.72 0.36 -0.55 8.24 9.22 2vaqA1 VAL 266 HA 0.26 0.47 1.09 -0.75 4.13 5.19 2vaqA1 VAL 266 HB 0.42 -0.09 -0.24 -0.04 2.12 2.16 2vaqA1 VAL 266 HG13 0.23 0.01 -0.20 -0.04 0.97 0.97 2vaqA1 VAL 266 HG23 0.10 0.05 -0.26 -0.04 0.95 0.80 2vaqA1 SER 267 H 0.04 0.27 0.15 -0.55 8.46 8.38 2vaqA1 SER 267 HA 0.11 0.12 0.78 -0.75 4.49 4.76 2vaqA1 SER 267 HB2 -1.84 0.07 -0.26 -0.04 3.95 1.88 2vaqA1 SER 267 HB3 -0.57 -0.14 -0.22 -0.04 3.93 2.96 2vaqA1 SER 268 H 0.24 0.85 0.38 -0.55 8.46 9.39 2vaqA1 SER 268 HA 0.01 0.39 1.15 -0.75 4.49 5.28 2vaqA1 SER 268 HB2 0.05 -0.09 -0.10 -0.04 3.95 3.77 2vaqA1 SER 268 HB3 0.12 -0.03 0.13 -0.04 3.93 4.11 2vaqA1 SER 269 H 0.02 0.92 0.14 -0.55 8.46 8.99 2vaqA1 SER 269 HA 0.18 0.13 0.83 -0.75 4.49 4.87 2vaqA1 SER 269 HB2 0.30 0.07 0.19 -0.04 3.95 4.46 2vaqA1 SER 269 HB3 0.10 -0.04 0.02 -0.04 3.93 3.98 2vaqA1 GLU 270 H 0.06 0.53 -0.13 -0.55 8.60 8.52 2vaqA1 GLU 270 HA 0.01 -0.02 0.15 -0.75 4.29 3.68 2vaqA1 GLU 270 HB2 0.02 0.10 0.07 -0.04 2.09 2.24 2vaqA1 GLU 270 HB3 0.01 -0.13 0.11 -0.04 1.99 1.94 2vaqA1 GLU 270 HG2 -0.01 -0.01 -0.25 -0.04 2.34 2.03 2vaqA1 GLU 270 HG3 -0.01 -0.02 -0.03 -0.04 2.34 2.24 2vaqA1 GLU 271 H 0.03 0.13 0.12 -0.55 8.60 8.32 2vaqA1 GLU 271 HA -0.00 0.34 0.95 -0.75 4.29 4.82 2vaqA1 GLU 271 HB2 0.08 -0.03 0.11 -0.04 2.09 2.21 2vaqA1 GLU 271 HB3 0.08 -0.08 -0.06 -0.04 1.99 1.89 2vaqA1 GLU 271 HG2 0.14 0.08 -0.18 -0.04 2.34 2.34 2vaqA1 GLU 271 HG3 0.14 0.14 -0.04 -0.04 2.34 2.54 2vaqA1 LEU 272 H 0.00 0.56 0.09 -0.55 8.37 8.48 2vaqA1 LEU 272 HA -0.00 0.07 0.09 -0.75 4.35 3.75 2vaqA1 LEU 272 HB2 0.01 -0.05 0.01 -0.04 1.64 1.57 2vaqA1 LEU 272 HB3 0.00 0.01 0.06 -0.04 1.64 1.67 2vaqA1 LEU 272 HG -0.00 0.05 -0.17 -0.04 1.64 1.48 2vaqA1 LEU 272 HD13 0.00 -0.00 -0.08 -0.04 0.93 0.81 2vaqA1 LEU 272 HD23 -0.00 -0.01 -0.12 -0.04 0.89 0.71 2vaqA1 ASP 273 H 0.03 0.14 -0.34 -0.55 8.40 7.68 2vaqA1 ASP 273 HA 0.02 0.30 0.87 -0.75 4.63 5.06 2vaqA1 ASP 273 HB2 0.04 -0.11 0.13 -0.04 2.71 2.73 2vaqA1 ASP 273 HB3 0.04 0.04 0.19 -0.04 2.70 2.92 2vaqA1 GLY 274 H 0.03 0.42 -0.28 -0.55 8.43 8.06 2vaqA1 GLY 274 HA2 0.04 0.07 0.32 -0.51 4.01 3.93 2vaqA1 GLY 274 HA3 0.04 0.13 0.53 -0.51 4.01 4.20 2vaqA1 ASN 275 H 0.07 0.05 -0.41 -0.55 8.53 7.70 2vaqA1 ASN 275 HA 0.09 0.27 0.81 -0.75 4.76 5.17 2vaqA1 ASN 275 HB2 0.09 -0.11 0.11 -0.04 2.88 2.94 2vaqA1 ASN 275 HB3 0.08 0.16 -0.19 -0.04 2.79 2.79 2vaqA1 ASN 275 HD21 0.17 0.09 -0.15 -0.04 7.03 7.10 2vaqA1 ASN 275 HD22 0.24 0.00 -0.07 -0.04 7.74 7.87 2vaqA1 MET 276 H -0.01 0.18 0.13 -0.55 8.47 8.22 2vaqA1 MET 276 HA 0.21 0.17 0.04 -0.75 4.52 4.18 2vaqA1 MET 276 HB2 -0.15 0.05 0.07 -0.04 2.15 2.08 2vaqA1 MET 276 HB3 -0.10 -0.02 0.11 -0.04 2.03 1.98 2vaqA1 MET 276 HG2 -1.09 0.02 -0.26 -0.04 2.63 1.25 2vaqA1 MET 276 HG3 -0.34 0.03 -0.07 -0.04 2.56 2.13 2vaqA1 MET 276 HE3 -0.12 -0.01 -0.07 -0.04 2.10 1.86 2vaqA1 HIS 277 H 0.07 -0.03 -0.37 -0.55 8.41 7.54 2vaqA1 HIS 277 HA 0.06 0.22 0.64 -0.75 4.63 4.80 2vaqA1 HIS 277 HB2 0.04 -0.03 -0.04 -0.04 3.26 3.20 2vaqA1 HIS 277 HB3 0.03 0.04 0.10 -0.04 3.20 3.33 2vaqA1 HIS 277 HD2 0.03 -0.01 -0.02 -0.04 6.97 6.93 2vaqA1 HIS 277 HE1 0.03 -0.01 -0.03 -0.04 7.75 7.69 2vaqA1 GLY 278 H 0.10 0.09 -0.31 -0.55 8.43 7.76 2vaqA1 GLY 278 HA2 0.06 0.15 0.62 -0.51 4.01 4.33 2vaqA1 GLY 278 HA3 0.06 -0.10 0.31 -0.51 4.01 3.77 2vaqA1 ARG 279 H 0.03 0.02 0.12 -0.55 8.46 8.07 2vaqA1 ARG 279 HA 0.00 0.21 0.42 -0.75 4.34 4.22 2vaqA1 ARG 279 HB2 0.01 -0.12 0.08 -0.04 1.90 1.82 2vaqA1 ARG 279 HB3 0.00 0.07 -0.02 -0.04 1.80 1.82 2vaqA1 ARG 279 HG2 0.01 0.08 0.00 -0.04 1.67 1.72 2vaqA1 ARG 279 HG3 0.02 -0.06 0.03 -0.04 1.67 1.62 2vaqA1 ARG 279 HD2 0.01 0.02 -0.02 -0.04 3.22 3.19 2vaqA1 ARG 279 HD3 0.01 0.02 -0.01 -0.04 3.22 3.20 2vaqA1 VAL 280 H -0.02 0.29 0.17 -0.55 8.24 8.12 2vaqA1 VAL 280 HA -0.06 0.36 1.00 -0.75 4.13 4.68 2vaqA1 VAL 280 HB -0.13 0.10 -0.38 -0.04 2.12 1.67 2vaqA1 VAL 280 HG13 -0.27 -0.00 -0.61 -0.04 0.97 0.05 2vaqA1 VAL 280 HG23 -0.32 0.02 -0.33 -0.04 0.95 0.27 2vaqA1 ASP 281 H -0.01 0.66 0.14 -0.55 8.40 8.64 2vaqA1 ASP 281 HA 0.02 0.11 0.72 -0.75 4.63 4.72 2vaqA1 ASP 281 HB2 0.01 -0.04 0.04 -0.04 2.71 2.67 2vaqA1 ASP 281 HB3 0.03 -0.06 0.18 -0.04 2.70 2.80 2vaqA1 PRO 282 HA 0.24 0.27 0.72 -0.51 4.44 5.16 2vaqA1 PRO 282 HB2 -0.12 -0.10 -0.03 -0.04 2.28 2.00 2vaqA1 PRO 282 HB3 0.26 0.12 0.05 -0.04 2.02 2.41 2vaqA1 PRO 282 HG2 0.04 0.03 -0.01 -0.04 2.03 2.05 2vaqA1 PRO 282 HG3 0.08 0.26 0.08 -0.04 2.03 2.42 2vaqA1 PRO 282 HD2 0.02 0.05 0.26 -0.04 3.68 3.97 2vaqA1 PRO 282 HD3 0.03 0.22 0.35 -0.04 3.65 4.21 2vaqA1 LYS 283 H 0.31 0.83 0.44 -0.55 8.42 9.45 2vaqA1 LYS 283 HA 0.06 0.21 0.87 -0.75 4.32 4.70 2vaqA1 LYS 283 HB2 0.12 -0.00 0.02 -0.04 1.87 1.97 2vaqA1 LYS 283 HB3 0.11 -0.01 -0.21 -0.04 1.79 1.64 2vaqA1 LYS 283 HG2 0.05 -0.01 -0.17 -0.04 1.46 1.29 2vaqA1 LYS 283 HG3 0.06 0.03 -0.65 -0.04 1.46 0.86 2vaqA1 LYS 283 HD2 0.05 -0.03 -0.13 -0.04 1.69 1.55 2vaqA1 LYS 283 HD3 0.04 -0.01 -0.12 -0.04 1.68 1.55 2vaqA1 LYS 283 HE2 0.03 -0.04 -0.07 -0.04 2.99 2.86 2vaqA1 LYS 283 HE3 0.05 0.08 -0.17 -0.04 2.99 2.91 2vaqA1 GLY 284 H 0.09 0.68 0.23 -0.55 8.43 8.88 2vaqA1 GLY 284 HA2 0.46 0.15 0.91 -0.51 4.01 5.03 2vaqA1 GLY 284 HA3 0.21 -0.01 0.31 -0.51 4.01 4.01 2vaqA1 ILE 285 H 0.47 0.69 0.33 -0.55 8.25 9.20 2vaqA1 ILE 285 HA 0.22 0.26 1.05 -0.75 4.18 4.95 2vaqA1 ILE 285 HB 0.19 0.01 0.02 -0.04 1.89 2.07 2vaqA1 ILE 285 HG12 0.09 0.04 0.00 -0.04 1.49 1.58 2vaqA1 ILE 285 HG13 0.17 -0.05 -0.59 -0.04 1.21 0.69 2vaqA1 ILE 285 HG23 0.08 -0.00 -0.25 -0.04 0.93 0.73 2vaqA1 ILE 285 HD13 0.06 0.00 -0.11 -0.04 0.88 0.79 2vaqA1 LYS 286 H -0.31 0.56 0.33 -0.55 8.42 8.44 2vaqA1 LYS 286 HA -0.71 0.50 1.24 -0.75 4.32 4.59 2vaqA1 LYS 286 HB2 -3.46 -0.02 -0.10 -0.04 1.87 -1.75 2vaqA1 LYS 286 HB3 -0.96 -0.08 0.12 -0.04 1.79 0.83 2vaqA1 LYS 286 HG2 -0.61 -0.05 -0.20 -0.04 1.46 0.56 2vaqA1 LYS 286 HG3 -0.95 0.03 -0.09 -0.04 1.46 0.41 2vaqA1 LYS 286 HD2 -0.72 -0.02 -0.14 -0.04 1.69 0.76 2vaqA1 LYS 286 HD3 -0.52 0.02 -0.13 -0.04 1.68 1.01 2vaqA1 LYS 286 HE2 -0.19 0.00 -0.12 -0.04 2.99 2.65 2vaqA1 LYS 286 HE3 0.05 -0.08 -0.10 -0.04 2.99 2.81 2vaqA1 PHE 287 H -0.50 0.62 0.36 -0.55 8.34 8.27 2vaqA1 PHE 287 HA -0.18 0.20 0.88 -0.75 4.62 4.77 2vaqA1 PHE 287 HB2 -0.05 -0.03 -0.07 -0.04 3.15 2.96 2vaqA1 PHE 287 HB3 -0.08 0.01 -0.23 -0.04 3.06 2.72 2vaqA1 PHE 287 HD2 -0.05 0.08 -0.24 -0.04 7.28 7.03 2vaqA1 PHE 287 HE2 -0.10 -0.00 -0.28 -0.04 7.38 6.95 2vaqA1 PHE 287 HZ -0.06 -0.02 -0.27 -0.04 7.32 6.92 2vaqA1 ASP 288 H 0.11 0.33 0.21 -0.55 8.40 8.51 2vaqA1 ASP 288 HA 0.10 0.22 0.94 -0.75 4.63 5.13 2vaqA1 ASP 288 HB2 0.03 -0.01 0.16 -0.04 2.71 2.85 2vaqA1 ASP 288 HB3 -0.24 0.09 -0.03 -0.04 2.70 2.48 2vaqA1 GLU 289 H -0.06 0.22 0.15 -0.55 8.60 8.37 2vaqA1 GLU 289 HA -0.03 0.13 0.28 -0.75 4.29 3.92 2vaqA1 GLU 289 HB2 -0.11 0.05 0.06 -0.04 2.09 2.04 2vaqA1 GLU 289 HB3 0.41 0.01 0.08 -0.04 1.99 2.45 2vaqA1 GLU 289 HG2 -0.02 0.08 0.12 -0.04 2.34 2.49 2vaqA1 GLU 289 HG3 -0.63 -0.10 0.12 -0.04 2.34 1.69 2vaqA1 PHE 290 H -0.20 -0.03 -0.45 -0.55 8.34 7.11 2vaqA1 PHE 290 HA 0.02 0.27 0.84 -0.75 4.62 4.99 2vaqA1 PHE 290 HB2 0.04 -0.05 -0.04 -0.04 3.15 3.06 2vaqA1 PHE 290 HB3 0.03 0.09 0.12 -0.04 3.06 3.26 2vaqA1 PHE 290 HD2 0.07 0.06 -0.06 -0.04 7.28 7.30 2vaqA1 PHE 290 HE2 0.09 0.02 -0.05 -0.04 7.38 7.41 2vaqA1 PHE 290 HZ 0.08 0.01 -0.03 -0.04 7.32 7.34 2vaqA1 GLY 291 H 0.10 0.36 -0.33 -0.55 8.43 8.01 2vaqA1 GLY 291 HA2 0.05 -0.02 0.12 -0.51 4.01 3.64 2vaqA1 GLY 291 HA3 0.01 0.31 0.31 -0.51 4.01 4.13 2vaqA1 ASN 292 H 0.14 -0.10 -0.27 -0.55 8.53 7.76 2vaqA1 ASN 292 HA 0.05 0.24 0.86 -0.75 4.76 5.15 2vaqA1 ASN 292 HB2 0.11 -0.20 0.03 -0.04 2.88 2.78 2vaqA1 ASN 292 HB3 0.04 0.12 -0.19 -0.04 2.79 2.72 2vaqA1 ASN 292 HD21 0.10 0.05 -0.06 -0.04 7.03 7.08 2vaqA1 ASN 292 HD22 0.25 -0.13 -0.07 -0.04 7.74 7.75 2vaqA1 ILE 293 H 0.01 0.20 0.09 -0.55 8.25 8.01 2vaqA1 ILE 293 HA 0.03 0.07 0.52 -0.75 4.18 4.06 2vaqA1 ILE 293 HB -0.00 -0.01 0.09 -0.04 1.89 1.93 2vaqA1 ILE 293 HG12 -0.01 -0.01 0.09 -0.04 1.49 1.52 2vaqA1 ILE 293 HG13 -0.01 0.03 0.01 -0.04 1.21 1.19 2vaqA1 ILE 293 HG23 -0.00 -0.00 -0.19 -0.04 0.93 0.69 2vaqA1 ILE 293 HD13 -0.04 0.01 -0.10 -0.04 0.88 0.71 2vaqA1 LEU 294 H -0.11 0.82 0.48 -0.55 8.37 9.02 2vaqA1 LEU 294 HA -0.07 0.19 0.89 -0.75 4.35 4.60 2vaqA1 LEU 294 HB2 -0.30 -0.01 -0.05 -0.04 1.64 1.24 2vaqA1 LEU 294 HB3 -0.17 -0.03 -0.01 -0.04 1.64 1.38 2vaqA1 LEU 294 HG -0.19 0.09 -0.21 -0.04 1.64 1.30 2vaqA1 LEU 294 HD13 -0.79 -0.03 -0.23 -0.04 0.93 -0.15 2vaqA1 LEU 294 HD23 -0.10 0.01 -0.14 -0.04 0.89 0.62 2vaqA1 GLU 295 H -0.14 0.32 0.30 -0.55 8.60 8.53 2vaqA1 GLU 295 HA 0.02 0.18 0.72 -0.75 4.29 4.45 2vaqA1 GLU 295 HB2 -0.10 -0.02 -0.37 -0.04 2.09 1.56 2vaqA1 GLU 295 HB3 -0.21 -0.08 -0.09 -0.04 1.99 1.56 2vaqA1 GLU 295 HG2 0.17 -0.02 -0.16 -0.04 2.34 2.29 2vaqA1 GLU 295 HG3 0.12 0.01 0.08 -0.04 2.34 2.51 2vaqA1 VAL 296 H 0.06 0.25 0.10 -0.55 8.24 8.11 2vaqA1 VAL 296 HA 0.12 0.25 0.89 -0.75 4.13 4.64 2vaqA1 VAL 296 HB 0.05 -0.01 0.08 -0.04 2.12 2.19 2vaqA1 VAL 296 HG13 0.06 0.01 -0.19 -0.04 0.97 0.82 2vaqA1 VAL 296 HG23 0.04 -0.02 -0.22 -0.04 0.95 0.71 2vaqA1 ILE 297 H 0.15 0.77 0.19 -0.55 8.25 8.80 2vaqA1 ILE 297 HA -0.06 0.26 1.04 -0.75 4.18 4.65 2vaqA1 ILE 297 HB -0.12 -0.13 0.13 -0.04 1.89 1.73 2vaqA1 ILE 297 HG12 0.13 -0.02 -0.17 -0.04 1.49 1.39 2vaqA1 ILE 297 HG13 -0.34 -0.04 -0.13 -0.04 1.21 0.66 2vaqA1 ILE 297 HG23 -0.20 0.08 -0.14 -0.04 0.93 0.63 2vaqA1 ILE 297 HD13 -0.91 0.03 -0.24 -0.04 0.88 -0.29 2vaqA1 PRO 298 HA 0.00 0.19 0.88 -0.51 4.44 5.00 2vaqA1 PRO 298 HB2 0.01 -0.01 0.04 -0.04 2.28 2.28 2vaqA1 PRO 298 HB3 0.01 0.06 0.06 -0.04 2.02 2.11 2vaqA1 PRO 298 HG2 0.03 0.01 0.03 -0.04 2.03 2.06 2vaqA1 PRO 298 HG3 0.03 0.02 0.00 -0.04 2.03 2.04 2vaqA1 PRO 298 HD2 0.03 0.11 0.18 -0.04 3.68 3.95 2vaqA1 PRO 298 HD3 0.03 0.12 -0.21 -0.04 3.65 3.55 2vaqA1 LEU 299 H -0.07 0.52 0.23 -0.55 8.37 8.50 2vaqA1 LEU 299 HA -0.14 0.06 0.38 -0.75 4.35 3.90 2vaqA1 LEU 299 HB2 -0.12 0.03 -0.03 -0.04 1.64 1.48 2vaqA1 LEU 299 HB3 -0.12 0.02 -0.11 -0.04 1.64 1.39 2vaqA1 LEU 299 HG -0.42 0.00 -0.30 -0.04 1.64 0.88 2vaqA1 LEU 299 HD13 -1.47 -0.00 -0.16 -0.04 0.93 -0.74 2vaqA1 LEU 299 HD23 -0.39 -0.00 -0.17 -0.04 0.89 0.29 2vaqA1 PRO 300 HA 0.02 0.16 0.62 -0.51 4.44 4.73 2vaqA1 PRO 300 HB2 0.04 0.20 0.04 -0.04 2.28 2.51 2vaqA1 PRO 300 HB3 0.02 0.01 0.09 -0.04 2.02 2.10 2vaqA1 PRO 300 HG2 0.01 0.03 -0.01 -0.04 2.03 2.02 2vaqA1 PRO 300 HG3 -0.01 0.07 0.02 -0.04 2.03 2.06 2vaqA1 PRO 300 HD2 0.05 0.04 0.07 -0.04 3.68 3.80 2vaqA1 PRO 300 HD3 -0.10 0.11 0.16 -0.04 3.65 3.78 2vaqA1 PRO 301 HA -0.04 -0.20 0.91 -0.51 4.44 4.60 2vaqA1 PRO 301 HB2 -0.06 0.06 -0.03 -0.04 2.28 2.21 2vaqA1 PRO 301 HB3 -0.03 0.06 0.13 -0.04 2.02 2.13 2vaqA1 PRO 301 HG2 -0.02 0.04 0.08 -0.04 2.03 2.09 2vaqA1 PRO 301 HG3 -0.01 0.05 0.08 -0.04 2.03 2.11 2vaqA1 PRO 301 HD2 0.01 0.10 0.23 -0.04 3.68 3.97 2vaqA1 PRO 301 HD3 0.01 0.13 0.13 -0.04 3.65 3.88 2vaqA1 PRO 302 HA -0.18 0.03 0.33 -0.51 4.44 4.11 2vaqA1 PRO 302 HB2 -0.73 0.05 0.16 -0.04 2.28 1.73 2vaqA1 PRO 302 HB3 -0.30 0.01 0.08 -0.04 2.02 1.77 2vaqA1 PRO 302 HG2 -1.40 0.02 -0.06 -0.04 2.03 0.55 2vaqA1 PRO 302 HG3 -0.53 -0.00 0.02 -0.04 2.03 1.49 2vaqA1 PRO 302 HD2 -0.86 0.08 -0.03 -0.04 3.68 2.84 2vaqA1 PRO 302 HD3 -0.29 0.13 0.37 -0.04 3.65 3.83 2vaqA1 PHE 303 H 0.04 0.66 0.25 -0.55 8.34 8.74 2vaqA1 PHE 303 HA 0.08 0.20 0.79 -0.75 4.62 4.94 2vaqA1 PHE 303 HB2 -0.15 0.07 -0.06 -0.04 3.15 2.97 2vaqA1 PHE 303 HB3 -0.09 -0.04 -0.00 -0.04 3.06 2.89 2vaqA1 PHE 303 HD2 -0.01 0.10 -0.15 -0.04 7.28 7.18 2vaqA1 PHE 303 HE2 -0.03 0.01 -0.11 -0.04 7.38 7.21 2vaqA1 PHE 303 HZ -0.06 -0.04 -0.03 -0.04 7.32 7.15 2vaqA1 ALA 304 H 0.05 -0.06 -0.21 -0.55 8.40 7.63 2vaqA1 ALA 304 HA 0.04 0.07 0.30 -0.75 4.34 3.99 2vaqA1 ALA 304 HB3 0.02 -0.01 -0.05 -0.04 1.41 1.33 2vaqA1 GLY 305 H 0.03 0.14 0.28 -0.55 8.43 8.34 2vaqA1 GLY 305 HA2 0.01 0.27 0.52 -0.51 4.01 4.30 2vaqA1 GLY 305 HA3 0.02 -0.04 0.34 -0.51 4.01 3.82 2vaqA1 GLU 306 H 0.09 0.49 -0.26 -0.55 8.60 8.38 2vaqA1 GLU 306 HA -0.01 0.14 1.01 -0.75 4.29 4.68 2vaqA1 GLU 306 HB2 0.21 0.12 -0.03 -0.04 2.09 2.36 2vaqA1 GLU 306 HB3 0.15 0.03 0.05 -0.04 1.99 2.18 2vaqA1 GLU 306 HG2 -0.10 -0.06 0.02 -0.04 2.34 2.16 2vaqA1 GLU 306 HG3 0.04 0.05 -0.32 -0.04 2.34 2.06 2vaqA1 HIS 307 H 0.18 0.10 0.11 -0.55 8.41 8.26 2vaqA1 HIS 307 HA 0.28 0.07 0.60 -0.75 4.63 4.82 2vaqA1 HIS 307 HB2 0.33 -0.07 0.05 -0.04 3.26 3.53 2vaqA1 HIS 307 HB3 0.27 0.07 0.03 -0.04 3.20 3.53 2vaqA1 HIS 307 HD2 0.32 0.06 -0.00 -0.04 6.97 7.30 2vaqA1 HIS 307 HE1 0.01 0.27 0.07 -0.04 7.75 8.06 2vaqA1 PHE 308 H 0.53 0.21 0.12 -0.55 8.34 8.65 2vaqA1 PHE 308 HA 0.31 0.07 0.51 -0.75 4.62 4.76 2vaqA1 PHE 308 HB2 0.15 0.04 0.21 -0.04 3.15 3.52 2vaqA1 PHE 308 HB3 0.23 0.10 -0.04 -0.04 3.06 3.32 2vaqA1 PHE 308 HD2 0.07 0.05 -0.09 -0.04 7.28 7.28 2vaqA1 PHE 308 HE2 0.03 0.04 -0.30 -0.04 7.38 7.11 2vaqA1 PHE 308 HZ 0.06 0.03 -0.32 -0.04 7.32 7.05 2vaqA1 GLU 309 H 0.29 0.61 0.40 -0.55 8.60 9.36 2vaqA1 GLU 309 HA 0.06 0.10 0.58 -0.75 4.29 4.28 2vaqA1 GLU 309 HB2 0.10 0.16 0.02 -0.04 2.09 2.33 2vaqA1 GLU 309 HB3 0.12 0.03 0.05 -0.04 1.99 2.15 2vaqA1 GLU 309 HG2 0.17 -0.16 -0.12 -0.04 2.34 2.19 2vaqA1 GLU 309 HG3 0.12 0.07 -0.14 -0.04 2.34 2.35 2vaqA1 GLN 310 H 0.19 0.40 0.40 -0.55 8.47 8.91 2vaqA1 GLN 310 HA -0.01 0.10 0.72 -0.75 4.36 4.41 2vaqA1 GLN 310 HB2 0.12 0.04 0.05 -0.04 2.15 2.32 2vaqA1 GLN 310 HB3 0.06 0.05 -0.16 -0.04 2.02 1.93 2vaqA1 GLN 310 HG2 0.05 0.10 -0.01 -0.04 2.40 2.50 2vaqA1 GLN 310 HG3 0.22 -0.02 -0.33 -0.04 2.39 2.21 2vaqA1 GLN 310 HE21 0.02 -0.03 0.12 -0.04 6.97 7.04 2vaqA1 GLN 310 HE22 -0.02 0.10 0.10 -0.04 7.69 7.82 2vaqA1 ILE 311 H 0.18 0.31 0.10 -0.55 8.25 8.28 2vaqA1 ILE 311 HA 0.08 0.42 0.83 -0.75 4.18 4.75 2vaqA1 ILE 311 HB 0.20 0.04 -0.10 -0.04 1.89 1.99 2vaqA1 ILE 311 HG12 -0.73 -0.07 -0.36 -0.04 1.49 0.29 2vaqA1 ILE 311 HG13 -0.36 0.05 -0.18 -0.04 1.21 0.68 2vaqA1 ILE 311 HG23 0.29 -0.03 -0.15 -0.04 0.93 1.00 2vaqA1 ILE 311 HD13 -0.67 -0.01 -0.14 -0.04 0.88 0.02 2vaqA1 GLN 312 H 0.02 0.52 0.21 -0.55 8.47 8.68 2vaqA1 GLN 312 HA 0.09 0.19 1.09 -0.75 4.36 4.98 2vaqA1 GLN 312 HB2 0.19 0.01 -0.19 -0.04 2.15 2.12 2vaqA1 GLN 312 HB3 0.20 -0.03 0.02 -0.04 2.02 2.17 2vaqA1 GLN 312 HG2 0.16 0.10 -0.21 -0.04 2.40 2.41 2vaqA1 GLN 312 HG3 0.18 -0.01 0.07 -0.04 2.39 2.58 2vaqA1 GLN 312 HE21 0.21 0.29 0.02 -0.04 6.97 7.45 2vaqA1 GLN 312 HE22 0.23 -0.06 -0.00 -0.04 7.69 7.81 2vaqA1 GLU 313 H 0.09 0.19 0.13 -0.55 8.60 8.46 2vaqA1 GLU 313 HA -0.04 0.34 0.65 -0.75 4.29 4.49 2vaqA1 GLU 313 HB2 0.02 0.02 -0.01 -0.04 2.09 2.07 2vaqA1 GLU 313 HB3 0.17 -0.09 0.10 -0.04 1.99 2.13 2vaqA1 GLU 313 HG2 0.04 -0.10 -0.15 -0.04 2.34 2.09 2vaqA1 GLU 313 HG3 0.03 0.09 -0.16 -0.04 2.34 2.25 2vaqA1 HIS 314 H 0.10 0.74 0.38 -0.55 8.41 9.09 2vaqA1 HIS 314 HA -0.18 0.03 0.66 -0.75 4.63 4.39 2vaqA1 HIS 314 HB2 -0.53 0.10 -0.18 -0.04 3.26 2.61 2vaqA1 HIS 314 HB3 -0.33 0.04 -0.02 -0.04 3.20 2.84 2vaqA1 HIS 314 HD2 -0.29 0.02 -0.30 -0.04 6.97 6.36 2vaqA1 HIS 314 HE1 -0.32 0.02 -0.02 -0.04 7.75 7.39 2vaqA1 ASP 315 H -0.56 0.15 0.13 -0.55 8.40 7.58 2vaqA1 ASP 315 HA -0.18 0.02 0.36 -0.75 4.63 4.07 2vaqA1 ASP 315 HB2 0.05 0.04 -0.24 -0.04 2.71 2.53 2vaqA1 ASP 315 HB3 -0.03 0.05 0.25 -0.04 2.70 2.94 2vaqA1 GLY 316 H -0.05 -0.05 -0.39 -0.55 8.43 7.38 2vaqA1 GLY 316 HA2 0.01 -0.06 0.22 -0.51 4.01 3.66 2vaqA1 GLY 316 HA3 -0.01 0.07 0.30 -0.51 4.01 3.86 2vaqA1 LEU 317 H 0.01 0.46 -0.12 -0.55 8.37 8.17 2vaqA1 LEU 317 HA -0.10 0.26 0.91 -0.75 4.35 4.67 2vaqA1 LEU 317 HB2 0.02 0.07 0.06 -0.04 1.64 1.74 2vaqA1 LEU 317 HB3 -0.34 -0.06 -0.06 -0.04 1.64 1.14 2vaqA1 LEU 317 HG -0.02 0.17 -0.26 -0.04 1.64 1.49 2vaqA1 LEU 317 HD13 0.01 -0.03 -0.08 -0.04 0.93 0.79 2vaqA1 LEU 317 HD23 -0.09 0.01 -0.05 -0.04 0.89 0.71 2vaqA1 LEU 318 H -0.22 0.66 0.28 -0.55 8.37 8.55 2vaqA1 LEU 318 HA -0.18 0.21 0.94 -0.75 4.35 4.57 2vaqA1 LEU 318 HB2 -0.28 -0.01 0.13 -0.04 1.64 1.43 2vaqA1 LEU 318 HB3 -0.44 0.01 -0.11 -0.04 1.64 1.06 2vaqA1 LEU 318 HG -0.19 -0.03 -0.33 -0.04 1.64 1.05 2vaqA1 LEU 318 HD13 -0.31 0.00 -0.18 -0.04 0.93 0.41 2vaqA1 LEU 318 HD23 -0.75 -0.01 -0.23 -0.04 0.89 -0.14 2vaqA1 TYR 319 H 0.10 0.75 0.30 -0.55 8.29 8.88 2vaqA1 TYR 319 HA -0.32 0.15 0.71 -0.75 4.56 4.34 2vaqA1 TYR 319 HB2 -0.23 0.02 0.15 -0.04 3.06 2.96 2vaqA1 TYR 319 HB3 -1.05 0.03 -0.15 -0.04 2.98 1.77 2vaqA1 TYR 319 HD2 -0.71 0.12 -0.09 -0.04 7.15 6.42 2vaqA1 TYR 319 HE2 -0.49 0.01 -0.14 -0.04 6.85 6.19 2vaqA1 ILE 320 H -0.13 0.91 0.43 -0.55 8.25 8.91 2vaqA1 ILE 320 HA 0.09 0.32 1.21 -0.75 4.18 5.04 2vaqA1 ILE 320 HB -0.47 -0.01 0.18 -0.04 1.89 1.55 2vaqA1 ILE 320 HG12 -0.65 -0.02 -0.10 -0.04 1.49 0.67 2vaqA1 ILE 320 HG13 -0.24 -0.02 -0.19 -0.04 1.21 0.73 2vaqA1 ILE 320 HG23 -0.46 -0.01 -0.17 -0.04 0.93 0.25 2vaqA1 ILE 320 HD13 -0.34 0.00 -0.17 -0.04 0.88 0.33 2vaqA1 GLY 321 H 0.28 0.58 0.35 -0.55 8.43 9.10 2vaqA1 GLY 321 HA2 0.17 0.35 0.98 -0.51 4.01 5.00 2vaqA1 GLY 321 HA3 0.01 0.04 0.26 -0.51 4.01 3.81 2vaqA1 THR 322 H 0.12 0.51 0.23 -0.55 8.28 8.59 2vaqA1 THR 322 HA 0.28 0.06 0.95 -0.75 4.39 4.93 2vaqA1 THR 322 HB 0.53 0.07 -0.14 -0.04 4.32 4.74 2vaqA1 THR 322 HG23 0.28 -0.00 -0.06 -0.04 1.22 1.40 2vaqA1 LEU 323 H -0.02 0.24 0.16 -0.55 8.37 8.21 2vaqA1 LEU 323 HA -0.23 0.25 0.90 -0.75 4.35 4.52 2vaqA1 LEU 323 HB2 -1.11 0.01 0.07 -0.04 1.64 0.57 2vaqA1 LEU 323 HB3 -0.61 0.01 0.17 -0.04 1.64 1.17 2vaqA1 LEU 323 HG -0.01 -0.04 -0.09 -0.04 1.64 1.46 2vaqA1 LEU 323 HD13 0.12 0.00 0.00 -0.04 0.93 1.01 2vaqA1 LEU 323 HD23 -0.05 0.04 -0.06 -0.04 0.89 0.78 2vaqA1 PHE 324 H 0.02 0.00 -0.15 -0.55 8.34 7.67 2vaqA1 PHE 324 HA 0.07 0.25 0.88 -0.75 4.62 5.07 2vaqA1 PHE 324 HB2 -0.08 0.06 0.07 -0.04 3.15 3.16 2vaqA1 PHE 324 HB3 -0.14 0.04 0.17 -0.04 3.06 3.09 2vaqA1 PHE 324 HD2 0.13 0.08 0.02 -0.04 7.28 7.46 2vaqA1 PHE 324 HE2 0.13 0.00 -0.03 -0.04 7.38 7.44 2vaqA1 PHE 324 HZ 0.07 -0.01 -0.02 -0.04 7.32 7.32 2vaqA1 HIS 325 H -0.23 0.20 -0.01 -0.55 8.41 7.83 2vaqA1 HIS 325 HA -0.04 0.20 0.59 -0.75 4.63 4.62 2vaqA1 HIS 325 HB2 -0.05 0.06 0.05 -0.04 3.26 3.28 2vaqA1 HIS 325 HB3 -0.09 -0.08 0.18 -0.04 3.20 3.16 2vaqA1 HIS 325 HD2 0.11 -0.13 -0.21 -0.04 6.97 6.69 2vaqA1 HIS 325 HE1 -0.04 -0.04 0.07 -0.04 7.75 7.70 2vaqA1 GLY 326 H 0.05 0.21 0.13 -0.55 8.43 8.27 2vaqA1 GLY 326 HA2 -0.31 0.05 0.88 -0.51 4.01 4.13 2vaqA1 GLY 326 HA3 0.07 0.11 0.42 -0.51 4.01 4.11 2vaqA1 SER 327 H 0.01 0.09 -0.22 -0.55 8.46 7.80 2vaqA1 SER 327 HA 0.03 0.17 1.01 -0.75 4.49 4.96 2vaqA1 SER 327 HB2 -0.00 -0.04 -0.10 -0.04 3.95 3.77 2vaqA1 SER 327 HB3 0.04 0.08 -0.31 -0.04 3.93 3.69 2vaqA1 VAL 328 H 0.11 0.53 0.23 -0.55 8.24 8.56 2vaqA1 VAL 328 HA 0.22 0.19 0.81 -0.75 4.13 4.59 2vaqA1 VAL 328 HB 0.15 -0.05 0.13 -0.04 2.12 2.30 2vaqA1 VAL 328 HG13 -0.17 -0.00 -0.21 -0.04 0.97 0.54 2vaqA1 VAL 328 HG23 0.39 0.01 -0.04 -0.04 0.95 1.27 2vaqA1 GLY 329 H 0.18 0.36 0.23 -0.55 8.43 8.65 2vaqA1 GLY 329 HA2 0.05 0.37 1.05 -0.51 4.01 4.98 2vaqA1 GLY 329 HA3 0.26 0.01 0.36 -0.51 4.01 4.13 2vaqA1 ILE 330 H -0.14 0.50 0.25 -0.55 8.25 8.31 2vaqA1 ILE 330 HA -0.41 0.29 1.01 -0.75 4.18 4.32 2vaqA1 ILE 330 HB -0.28 -0.08 0.04 -0.04 1.89 1.53 2vaqA1 ILE 330 HG12 -1.48 0.01 -0.18 -0.04 1.49 -0.20 2vaqA1 ILE 330 HG13 -0.52 -0.05 -0.50 -0.04 1.21 0.11 2vaqA1 ILE 330 HG23 -0.48 -0.01 -0.22 -0.04 0.93 0.18 2vaqA1 ILE 330 HD13 -0.25 -0.00 -0.17 -0.04 0.88 0.42 2vaqA1 LEU 331 H -0.27 0.57 0.34 -0.55 8.37 8.46 2vaqA1 LEU 331 HA -0.11 0.30 1.14 -0.75 4.35 4.93 2vaqA1 LEU 331 HB2 -0.19 -0.11 0.05 -0.04 1.64 1.34 2vaqA1 LEU 331 HB3 -0.09 0.08 0.03 -0.04 1.64 1.61 2vaqA1 LEU 331 HG -0.23 -0.01 -0.20 -0.04 1.64 1.16 2vaqA1 LEU 331 HD13 -0.21 -0.01 -0.09 -0.04 0.93 0.58 2vaqA1 LEU 331 HD23 -0.07 0.04 -0.10 -0.04 0.89 0.72 2vaqA1 VAL 332 H -0.04 0.66 0.34 -0.55 8.24 8.65 2vaqA1 VAL 332 HA -0.02 0.18 0.93 -0.75 4.13 4.46 2vaqA1 VAL 332 HB -0.02 -0.09 0.10 -0.04 2.12 2.07 2vaqA1 VAL 332 HG13 -0.01 0.05 0.09 -0.04 0.97 1.06 2vaqA1 VAL 332 HG23 -0.06 0.02 -0.16 -0.04 0.95 0.71 2vaqA1 TYR 333 H 0.09 0.16 0.06 -0.55 8.29 8.05 2vaqA1 TYR 333 HA -0.01 0.48 0.77 -0.75 4.56 5.04 2vaqA1 TYR 333 HB2 -0.03 0.03 -0.31 -0.04 3.06 2.71 2vaqA1 TYR 333 HB3 0.01 -0.04 -0.05 -0.04 2.98 2.85 2vaqA1 TYR 333 HD2 0.06 0.02 -0.10 -0.04 7.15 7.09 2vaqA1 TYR 333 HE2 0.07 0.03 -0.08 -0.04 6.85 6.83