============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 58 rings ring int. center anis. iso. TRP 17 1.040 44.241 26.185 110.008 -99.200 -91.000 TRP6 17 1.020 45.524 24.716 108.675 -99.200 -91.000 HIS 20 0.900 48.003 33.859 102.261 -99.200 -91.000 PHE 54 1.000 25.717 29.653 109.512 -99.200 -91.000 HIS 58 0.900 11.545 22.746 102.127 -99.200 -91.000 HIS 60 0.900 7.424 26.439 101.105 -99.200 -91.000 TRP 72 1.040 -3.620 34.722 112.998 -99.200 -91.000 TRP6 72 1.020 -1.266 34.646 113.191 -99.200 -91.000 PHE 79 1.000 -2.848 16.968 106.062 -99.200 -91.000 TRP 85 1.040 -0.019 29.269 99.490 -99.200 -91.000 TRP6 85 1.020 0.808 31.484 99.389 -99.200 -91.000 HIS 94 0.900 6.101 41.373 89.555 -99.200 -91.000 TRP 102 1.040 14.556 42.149 97.074 -99.200 -91.000 TRP6 102 1.020 16.856 42.166 97.633 -99.200 -91.000 TRP 107 1.040 14.590 39.950 108.503 -99.200 -91.000 TRP6 107 1.020 12.677 38.954 109.479 -99.200 -91.000 HIS 115 0.900 25.683 29.321 97.856 -99.200 -91.000 HIS 119 0.900 10.689 23.688 97.989 -99.200 -91.000 TRP 143 1.040 24.405 41.923 98.328 -99.200 -91.000 TRP6 143 1.020 23.091 43.088 96.739 -99.200 -91.000 PHE 151 1.000 5.262 22.925 97.286 -99.200 -91.000 TYR 159 0.840 -4.457 23.943 90.977 -99.200 -91.000 HIS 182 0.900 3.152 14.804 101.268 -99.200 -91.000 PHE 183 1.000 -2.832 18.855 99.424 -99.200 -91.000 PHE 185 1.000 -8.031 15.128 94.297 -99.200 -91.000 TYR 189 0.840 -5.077 10.848 90.401 -99.200 -91.000 HIS 195 0.900 6.932 6.323 87.455 -99.200 -91.000 PHE 198 1.000 12.987 11.270 89.892 -99.200 -91.000 TYR 204 0.840 11.590 21.755 80.118 -99.200 -91.000 HIS 211 0.900 7.524 20.919 99.884 -99.200 -91.000 PHE 222 1.000 3.152 8.729 97.853 -99.200 -91.000 HIS 231 0.900 20.424 2.433 91.707 -99.200 -91.000 HIS 232 0.900 15.555 3.389 85.057 -99.200 -91.000 HIS 243 0.900 8.784 19.204 105.120 -99.200 -91.000 HIS 248 0.900 9.598 10.576 114.842 -99.200 -91.000 TYR 250 0.840 8.438 5.180 106.437 -99.200 -91.000 TYR 254 0.840 9.532 0.750 103.895 -99.200 -91.000 PHE 259 1.000 18.089 4.865 106.939 -99.200 -91.000 PHE 269 1.000 16.793 11.059 102.185 -99.200 -91.000 HIS 278 0.900 3.350 24.987 114.224 -99.200 -91.000 PHE 283 1.000 -3.874 15.285 111.881 -99.200 -91.000 TYR 286 0.840 -0.381 15.084 125.908 -99.200 -91.000 PHE 307 1.000 18.803 19.583 111.266 -99.200 -91.000 HIS 309 0.900 13.283 29.547 109.925 -99.200 -91.000 PHE 313 1.000 4.017 36.730 111.202 -99.200 -91.000 TRP 316 1.040 2.115 25.316 105.648 -99.200 -91.000 TRP6 316 1.020 2.229 26.762 103.778 -99.200 -91.000 TYR 317 0.840 8.387 28.487 112.863 -99.200 -91.000 HIS 329 0.900 18.656 25.394 120.792 -99.200 -91.000 HIS 333 0.900 18.214 21.377 122.336 -99.200 -91.000 TYR 340 0.840 32.426 19.005 122.569 -99.200 -91.000 HIS 352 0.900 31.639 21.964 104.137 -99.200 -91.000 HIS 353 0.900 26.151 16.654 106.171 -99.200 -91.000 TYR 363 0.840 29.180 25.647 100.890 -99.200 -91.000 PHE 382 1.000 29.375 22.420 123.314 -99.200 -91.000 TYR 393 0.840 34.167 41.423 110.310 -99.200 -91.000 TYR 412 0.840 26.337 48.071 135.322 -99.200 -91.000 TYR 421 0.840 25.414 35.469 128.359 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ra5A1 ALA 4 HA -0.00 0.02 0.18 -0.75 4.34 3.78 1ra5A1 ALA 4 HB3 0.00 -0.02 0.09 -0.04 1.41 1.44 1ra5A1 LEU 5 H -0.01 0.15 0.13 -0.55 8.37 8.10 1ra5A1 LEU 5 HA -0.02 -0.04 0.47 -0.75 4.35 4.01 1ra5A1 LEU 5 HB2 -0.02 0.22 0.15 -0.04 1.64 1.95 1ra5A1 LEU 5 HB3 -0.03 -0.06 -0.06 -0.04 1.64 1.45 1ra5A1 LEU 5 HG -0.03 0.02 0.09 -0.04 1.64 1.67 1ra5A1 LEU 5 HD13 -0.07 0.01 -0.11 -0.04 0.93 0.72 1ra5A1 LEU 5 HD23 -0.06 -0.03 -0.16 -0.04 0.89 0.61 1ra5A1 GLN 6 H -0.00 0.74 0.52 -0.55 8.47 9.17 1ra5A1 GLN 6 HA 0.02 0.25 1.05 -0.75 4.36 4.93 1ra5A1 GLN 6 HB2 0.02 0.02 0.16 -0.04 2.15 2.31 1ra5A1 GLN 6 HB3 0.04 -0.08 0.15 -0.04 2.02 2.08 1ra5A1 GLN 6 HG2 0.01 -0.00 0.02 -0.04 2.40 2.39 1ra5A1 GLN 6 HG3 0.01 0.23 -0.01 -0.04 2.39 2.57 1ra5A1 GLN 6 HE21 0.01 -0.08 0.01 -0.04 6.97 6.86 1ra5A1 GLN 6 HE22 0.01 0.11 0.03 -0.04 7.69 7.79 1ra5A1 THR 7 H -0.00 0.32 0.38 -0.55 8.28 8.42 1ra5A1 THR 7 HA -0.01 0.28 0.91 -0.75 4.39 4.82 1ra5A1 THR 7 HB -0.00 -0.08 -0.10 -0.04 4.32 4.09 1ra5A1 THR 7 HG23 -0.14 0.01 -0.19 -0.04 1.22 0.86 1ra5A1 ILE 8 H -0.07 0.65 0.33 -0.55 8.25 8.61 1ra5A1 ILE 8 HA -0.05 0.24 0.99 -0.75 4.18 4.61 1ra5A1 ILE 8 HB -0.03 -0.10 0.16 -0.04 1.89 1.88 1ra5A1 ILE 8 HG12 -0.04 0.02 -0.13 -0.04 1.49 1.30 1ra5A1 ILE 8 HG13 -0.05 0.02 -0.13 -0.04 1.21 1.01 1ra5A1 ILE 8 HG23 -0.02 0.01 -0.11 -0.04 0.93 0.77 1ra5A1 ILE 8 HD13 -0.03 -0.04 -0.16 -0.04 0.88 0.61 1ra5A1 ILE 9 H -0.02 0.56 0.24 -0.55 8.25 8.48 1ra5A1 ILE 9 HA -0.02 0.22 1.15 -0.75 4.18 4.78 1ra5A1 ILE 9 HB -0.01 -0.07 0.03 -0.04 1.89 1.80 1ra5A1 ILE 9 HG12 -0.01 0.07 -0.23 -0.04 1.49 1.28 1ra5A1 ILE 9 HG13 -0.00 -0.13 -0.22 -0.04 1.21 0.82 1ra5A1 ILE 9 HG23 -0.02 0.02 -0.25 -0.04 0.93 0.64 1ra5A1 ILE 9 HD13 -0.00 0.03 -0.30 -0.04 0.88 0.56 1ra5A1 ASN 10 H 0.00 0.16 0.14 -0.55 8.53 8.29 1ra5A1 ASN 10 HA 0.02 0.04 0.35 -0.75 4.76 4.42 1ra5A1 ASN 10 HB2 0.02 -0.03 0.03 -0.04 2.88 2.87 1ra5A1 ASN 10 HB3 0.03 -0.00 0.20 -0.04 2.79 2.97 1ra5A1 ASN 10 HD21 0.00 0.47 0.00 -0.04 7.03 7.47 1ra5A1 ASN 10 HD22 0.01 -0.09 -0.09 -0.04 7.74 7.53 1ra5A1 ALA 11 H 0.09 0.51 0.06 -0.55 8.40 8.51 1ra5A1 ALA 11 HA 0.07 0.22 0.81 -0.75 4.34 4.69 1ra5A1 ALA 11 HB3 0.08 0.03 -0.07 -0.04 1.41 1.40 1ra5A1 ARG 12 H 0.08 0.68 0.33 -0.55 8.46 9.01 1ra5A1 ARG 12 HA 0.23 0.25 0.83 -0.75 4.34 4.90 1ra5A1 ARG 12 HB2 0.08 0.06 -0.13 -0.04 1.90 1.86 1ra5A1 ARG 12 HB3 0.10 -0.02 0.01 -0.04 1.80 1.85 1ra5A1 ARG 12 HG2 0.12 0.06 -0.05 -0.04 1.67 1.76 1ra5A1 ARG 12 HG3 0.09 -0.08 -0.20 -0.04 1.67 1.44 1ra5A1 ARG 12 HD2 0.07 0.14 0.03 -0.04 3.22 3.43 1ra5A1 ARG 12 HD3 0.08 -0.01 0.07 -0.04 3.22 3.33 1ra5A1 LEU 13 H 0.08 0.31 0.12 -0.55 8.37 8.34 1ra5A1 LEU 13 HA -0.05 0.30 0.94 -0.75 4.35 4.79 1ra5A1 LEU 13 HB2 -0.40 -0.05 -0.01 -0.04 1.64 1.14 1ra5A1 LEU 13 HB3 -0.25 0.07 0.02 -0.04 1.64 1.44 1ra5A1 LEU 13 HG -0.20 -0.05 -0.47 -0.04 1.64 0.88 1ra5A1 LEU 13 HD13 -0.95 -0.01 -0.13 -0.04 0.93 -0.20 1ra5A1 LEU 13 HD23 -0.12 0.05 -0.04 -0.04 0.89 0.75 1ra5A1 PRO 14 HA 0.02 -0.05 0.49 -0.51 4.44 4.38 1ra5A1 PRO 14 HB2 -0.00 0.05 0.08 -0.04 2.28 2.37 1ra5A1 PRO 14 HB3 0.02 -0.05 0.11 -0.04 2.02 2.06 1ra5A1 PRO 14 HG2 0.03 0.04 0.08 -0.04 2.03 2.14 1ra5A1 PRO 14 HG3 0.02 -0.04 0.04 -0.04 2.03 2.01 1ra5A1 PRO 14 HD2 -0.03 0.13 0.25 -0.04 3.68 3.99 1ra5A1 PRO 14 HD3 -0.02 0.29 0.21 -0.04 3.65 4.10 1ra5A1 GLY 15 H 0.02 0.05 0.22 -0.55 8.43 8.18 1ra5A1 GLY 15 HA2 0.02 -0.06 0.37 -0.51 4.01 3.83 1ra5A1 GLY 15 HA3 -0.01 0.08 0.41 -0.51 4.01 3.97 1ra5A1 GLU 16 H 0.01 0.45 -0.38 -0.55 8.60 8.13 1ra5A1 GLU 16 HA 0.07 0.13 0.97 -0.75 4.29 4.71 1ra5A1 GLU 16 HB2 -0.09 0.03 -0.02 -0.04 2.09 1.97 1ra5A1 GLU 16 HB3 0.15 0.05 0.01 -0.04 1.99 2.15 1ra5A1 GLU 16 HG2 -0.20 0.14 -0.26 -0.04 2.34 1.97 1ra5A1 GLU 16 HG3 -0.63 -0.03 -0.09 -0.04 2.34 1.54 1ra5A1 GLU 17 H 0.24 0.10 0.16 -0.55 8.60 8.57 1ra5A1 GLU 17 HA 0.13 0.10 0.72 -0.75 4.29 4.50 1ra5A1 GLU 17 HB2 0.13 0.01 0.09 -0.04 2.09 2.27 1ra5A1 GLU 17 HB3 0.08 -0.03 0.09 -0.04 1.99 2.09 1ra5A1 GLU 17 HG2 0.09 0.00 -0.01 -0.04 2.34 2.38 1ra5A1 GLU 17 HG3 0.07 0.00 0.03 -0.04 2.34 2.39 1ra5A1 GLY 18 H 0.09 0.05 0.16 -0.55 8.43 8.17 1ra5A1 GLY 18 HA2 0.01 -0.02 0.33 -0.51 4.01 3.82 1ra5A1 GLY 18 HA3 -0.07 0.09 0.39 -0.51 4.01 3.91 1ra5A1 LEU 19 H -0.19 0.15 0.19 -0.55 8.37 7.97 1ra5A1 LEU 19 HA 0.15 0.42 0.86 -0.75 4.35 5.02 1ra5A1 LEU 19 HB2 -0.10 -0.02 -0.00 -0.04 1.64 1.48 1ra5A1 LEU 19 HB3 -0.00 -0.12 0.01 -0.04 1.64 1.48 1ra5A1 LEU 19 HG -0.01 -0.08 -0.22 -0.04 1.64 1.30 1ra5A1 LEU 19 HD13 -0.00 -0.02 -0.16 -0.04 0.93 0.71 1ra5A1 LEU 19 HD23 0.07 0.06 -0.31 -0.04 0.89 0.67 1ra5A1 TRP 20 H 0.23 0.46 0.33 -0.55 7.97 8.44 1ra5A1 TRP 20 HA -0.02 0.14 1.04 -0.75 4.62 5.03 1ra5A1 TRP 20 HB2 -0.02 0.02 -0.12 -0.04 3.23 3.07 1ra5A1 TRP 20 HB3 -0.02 0.02 -0.12 -0.04 3.23 3.06 1ra5A1 TRP 20 HD1 -0.00 0.18 -0.23 -0.04 7.22 7.13 1ra5A1 TRP 20 HE1 0.01 0.29 -0.27 -0.04 10.20 10.18 1ra5A1 TRP 20 HE3 -0.00 -0.02 -0.44 -0.04 7.59 7.08 1ra5A1 TRP 20 HZ2 0.01 -0.02 0.01 -0.04 7.44 7.39 1ra5A1 TRP 20 HZ3 0.01 -0.01 -0.07 -0.04 7.13 7.02 1ra5A1 TRP 20 HH2 0.00 -0.03 -0.00 -0.04 7.19 7.13 1ra5A1 GLN 21 H 0.12 0.83 0.36 -0.55 8.47 9.24 1ra5A1 GLN 21 HA -0.04 0.24 1.05 -0.75 4.36 4.85 1ra5A1 GLN 21 HB2 -0.05 -0.08 0.02 -0.04 2.15 2.00 1ra5A1 GLN 21 HB3 -0.11 -0.01 0.14 -0.04 2.02 1.99 1ra5A1 GLN 21 HG2 -0.58 0.00 -0.20 -0.04 2.40 1.58 1ra5A1 GLN 21 HG3 -0.13 0.04 -0.01 -0.04 2.39 2.25 1ra5A1 GLN 21 HE21 0.06 0.00 -0.05 -0.04 6.97 6.94 1ra5A1 GLN 21 HE22 0.00 0.02 -0.05 -0.04 7.69 7.62 1ra5A1 ILE 22 H -0.10 0.71 0.34 -0.55 8.25 8.64 1ra5A1 ILE 22 HA -0.06 0.21 1.09 -0.75 4.18 4.66 1ra5A1 ILE 22 HB -0.04 -0.07 0.15 -0.04 1.89 1.89 1ra5A1 ILE 22 HG12 -0.02 0.03 -0.15 -0.04 1.49 1.30 1ra5A1 ILE 22 HG13 0.01 0.03 -0.21 -0.04 1.21 1.00 1ra5A1 ILE 22 HG23 -0.02 0.01 -0.22 -0.04 0.93 0.66 1ra5A1 ILE 22 HD13 0.04 -0.08 -0.35 -0.04 0.88 0.44 1ra5A1 HIS 23 H -0.05 0.68 0.31 -0.55 8.41 8.81 1ra5A1 HIS 23 HA 0.01 0.19 0.84 -0.75 4.63 4.91 1ra5A1 HIS 23 HB2 0.02 -0.15 0.17 -0.04 3.26 3.26 1ra5A1 HIS 23 HB3 0.01 0.09 0.04 -0.04 3.20 3.30 1ra5A1 HIS 23 HD2 0.04 -0.06 -0.24 -0.04 6.97 6.66 1ra5A1 HIS 23 HE1 0.01 -0.01 -0.09 -0.04 7.75 7.62 1ra5A1 LEU 24 H 0.08 0.83 0.35 -0.55 8.37 9.08 1ra5A1 LEU 24 HA 0.03 0.20 1.08 -0.75 4.35 4.91 1ra5A1 LEU 24 HB2 0.01 0.10 -0.09 -0.04 1.64 1.62 1ra5A1 LEU 24 HB3 0.01 -0.02 -0.09 -0.04 1.64 1.49 1ra5A1 LEU 24 HG -0.00 0.00 -0.35 -0.04 1.64 1.25 1ra5A1 LEU 24 HD13 -0.02 -0.02 -0.28 -0.04 0.93 0.58 1ra5A1 LEU 24 HD23 -0.01 0.00 -0.40 -0.04 0.89 0.44 1ra5A1 GLN 25 H 0.02 0.70 0.20 -0.55 8.47 8.84 1ra5A1 GLN 25 HA 0.01 0.12 0.73 -0.75 4.36 4.47 1ra5A1 GLN 25 HB2 0.02 0.06 -0.17 -0.04 2.15 2.01 1ra5A1 GLN 25 HB3 0.01 -0.02 -0.03 -0.04 2.02 1.94 1ra5A1 GLN 25 HG2 0.00 -0.02 -0.06 -0.04 2.40 2.29 1ra5A1 GLN 25 HG3 0.00 0.02 -0.24 -0.04 2.39 2.13 1ra5A1 GLN 25 HE21 -0.00 -0.01 0.03 -0.04 6.97 6.95 1ra5A1 GLN 25 HE22 -0.00 -0.02 -0.01 -0.04 7.69 7.62 1ra5A1 ASP 26 H 0.00 0.19 0.12 -0.55 8.40 8.16 1ra5A1 ASP 26 HA -0.00 0.05 0.35 -0.75 4.63 4.27 1ra5A1 ASP 26 HB2 -0.00 0.14 -0.05 -0.04 2.71 2.75 1ra5A1 ASP 26 HB3 -0.00 0.03 0.17 -0.04 2.70 2.86 1ra5A1 GLY 27 H -0.00 0.10 -0.20 -0.55 8.43 7.78 1ra5A1 GLY 27 HA2 -0.01 0.16 0.03 -0.51 4.01 3.68 1ra5A1 GLY 27 HA3 -0.01 0.10 0.39 -0.51 4.01 3.98 1ra5A1 LYS 28 H 0.00 0.37 -0.55 -0.55 8.42 7.68 1ra5A1 LYS 28 HA -0.01 0.03 0.96 -0.75 4.32 4.55 1ra5A1 LYS 28 HB2 0.00 0.05 -0.12 -0.04 1.87 1.76 1ra5A1 LYS 28 HB3 0.00 0.07 -0.15 -0.04 1.79 1.68 1ra5A1 LYS 28 HG2 -0.00 -0.05 -0.26 -0.04 1.46 1.11 1ra5A1 LYS 28 HG3 -0.00 0.13 -0.27 -0.04 1.46 1.28 1ra5A1 LYS 28 HD2 0.00 -0.06 -0.07 -0.04 1.69 1.52 1ra5A1 LYS 28 HD3 0.00 0.19 -0.11 -0.04 1.68 1.72 1ra5A1 LYS 28 HE2 -0.00 0.00 -0.02 -0.04 2.99 2.92 1ra5A1 LYS 28 HE3 -0.00 -0.04 -0.01 -0.04 2.99 2.89 1ra5A1 ILE 29 H -0.00 0.77 0.09 -0.55 8.25 8.56 1ra5A1 ILE 29 HA 0.01 0.17 0.70 -0.75 4.18 4.31 1ra5A1 ILE 29 HB -0.00 0.13 0.06 -0.04 1.89 2.03 1ra5A1 ILE 29 HG12 -0.02 -0.03 -0.21 -0.04 1.49 1.20 1ra5A1 ILE 29 HG13 -0.02 0.00 -0.32 -0.04 1.21 0.83 1ra5A1 ILE 29 HG23 0.01 -0.04 -0.36 -0.04 0.93 0.50 1ra5A1 ILE 29 HD13 -0.04 0.01 -0.10 -0.04 0.88 0.70 1ra5A1 SER 30 H 0.05 0.57 0.23 -0.55 8.46 8.77 1ra5A1 SER 30 HA 0.02 0.11 0.68 -0.75 4.49 4.55 1ra5A1 SER 30 HB2 0.02 -0.03 -0.04 -0.04 3.95 3.86 1ra5A1 SER 30 HB3 0.03 0.01 -0.08 -0.04 3.93 3.84 1ra5A1 ALA 31 H 0.11 0.37 0.17 -0.55 8.40 8.50 1ra5A1 ALA 31 HA 0.08 0.09 0.49 -0.75 4.34 4.25 1ra5A1 ALA 31 HB3 0.12 0.04 -0.09 -0.04 1.41 1.44 1ra5A1 ILE 32 H 0.11 0.27 0.15 -0.55 8.25 8.23 1ra5A1 ILE 32 HA 0.09 0.30 1.05 -0.75 4.18 4.87 1ra5A1 ILE 32 HB 0.06 -0.03 0.10 -0.04 1.89 1.98 1ra5A1 ILE 32 HG12 -0.03 0.08 -0.21 -0.04 1.49 1.29 1ra5A1 ILE 32 HG13 0.02 0.05 -0.14 -0.04 1.21 1.10 1ra5A1 ILE 32 HG23 0.12 0.01 -0.18 -0.04 0.93 0.84 1ra5A1 ILE 32 HD13 0.02 -0.11 -0.50 -0.04 0.88 0.25 1ra5A1 ASP 33 H 0.15 0.64 0.32 -0.55 8.40 8.97 1ra5A1 ASP 33 HA 0.21 0.16 1.04 -0.75 4.63 5.29 1ra5A1 ASP 33 HB2 0.15 -0.04 0.05 -0.04 2.71 2.83 1ra5A1 ASP 33 HB3 0.08 0.07 0.05 -0.04 2.70 2.86 1ra5A1 ALA 34 H -0.07 0.12 0.19 -0.55 8.40 8.08 1ra5A1 ALA 34 HA -1.13 0.15 0.70 -0.75 4.34 3.31 1ra5A1 ALA 34 HB3 -0.99 0.02 0.12 -0.04 1.41 0.52 1ra5A1 GLN 35 H -0.56 0.77 0.40 -0.55 8.47 8.54 1ra5A1 GLN 35 HA -0.14 0.14 0.85 -0.75 4.36 4.45 1ra5A1 GLN 35 HB2 -0.17 -0.02 -0.01 -0.04 2.15 1.91 1ra5A1 GLN 35 HB3 -0.10 0.03 0.12 -0.04 2.02 2.03 1ra5A1 GLN 35 HG2 -0.07 0.04 -0.10 -0.04 2.40 2.24 1ra5A1 GLN 35 HG3 -0.12 0.00 -0.24 -0.04 2.39 1.99 1ra5A1 GLN 35 HE21 -0.02 -0.21 0.14 -0.04 6.97 6.83 1ra5A1 GLN 35 HE22 -0.06 0.47 0.12 -0.04 7.69 8.18 1ra5A1 SER 36 H -0.10 0.15 0.14 -0.55 8.46 8.10 1ra5A1 SER 36 HA -0.12 0.20 0.85 -0.75 4.49 4.67 1ra5A1 SER 36 HB2 -0.06 0.00 0.14 -0.04 3.95 4.00 1ra5A1 SER 36 HB3 -0.08 0.02 0.01 -0.04 3.93 3.84 1ra5A1 GLY 37 H -0.08 0.16 -0.03 -0.55 8.43 7.94 1ra5A1 GLY 37 HA2 -0.04 0.11 0.40 -0.51 4.01 3.97 1ra5A1 GLY 37 HA3 -0.03 0.08 0.29 -0.51 4.01 3.83 1ra5A1 VAL 38 H -0.02 0.16 0.10 -0.55 8.24 7.93 1ra5A1 VAL 38 HA -0.01 0.03 0.60 -0.75 4.13 4.00 1ra5A1 VAL 38 HB -0.00 -0.01 0.10 -0.04 2.12 2.17 1ra5A1 VAL 38 HG13 0.00 0.03 -0.14 -0.04 0.97 0.82 1ra5A1 VAL 38 HG23 -0.00 0.00 -0.01 -0.04 0.95 0.90 1ra5A1 MET 39 H -0.01 0.04 0.16 -0.55 8.47 8.11 1ra5A1 MET 39 HA -0.01 0.16 0.60 -0.75 4.52 4.52 1ra5A1 MET 39 HB2 -0.01 -0.15 0.07 -0.04 2.15 2.01 1ra5A1 MET 39 HB3 -0.00 0.18 -0.03 -0.04 2.03 2.14 1ra5A1 MET 39 HG2 -0.02 -0.01 -0.05 -0.04 2.63 2.50 1ra5A1 MET 39 HG3 -0.01 -0.03 -0.01 -0.04 2.56 2.46 1ra5A1 MET 39 HE3 -0.01 -0.02 -0.04 -0.04 2.10 1.99 1ra5A1 PRO 40 HA 0.00 0.03 0.54 -0.51 4.44 4.50 1ra5A1 PRO 40 HB2 0.00 0.14 0.03 -0.04 2.28 2.42 1ra5A1 PRO 40 HB3 0.00 -0.01 0.08 -0.04 2.02 2.06 1ra5A1 PRO 40 HG2 0.00 0.05 0.01 -0.04 2.03 2.05 1ra5A1 PRO 40 HG3 0.00 0.02 0.05 -0.04 2.03 2.06 1ra5A1 PRO 40 HD2 -0.00 0.04 0.18 -0.04 3.68 3.86 1ra5A1 PRO 40 HD3 -0.00 0.15 0.17 -0.04 3.65 3.93 1ra5A1 ILE 41 H 0.01 0.06 0.15 -0.55 8.25 7.91 1ra5A1 ILE 41 HA 0.00 0.07 0.43 -0.75 4.18 3.93 1ra5A1 ILE 41 HB 0.01 -0.01 0.09 -0.04 1.89 1.94 1ra5A1 ILE 41 HG12 -0.00 0.03 0.11 -0.04 1.49 1.58 1ra5A1 ILE 41 HG13 0.01 -0.01 0.03 -0.04 1.21 1.20 1ra5A1 ILE 41 HG23 0.01 -0.01 -0.06 -0.04 0.93 0.83 1ra5A1 ILE 41 HD13 0.00 0.02 -0.13 -0.04 0.88 0.73 1ra5A1 THR 42 H -0.00 0.35 0.21 -0.55 8.28 8.29 1ra5A1 THR 42 HA 0.00 0.05 0.40 -0.75 4.39 4.08 1ra5A1 THR 42 HB 0.00 0.15 -0.19 -0.04 4.32 4.24 1ra5A1 THR 42 HG23 0.01 0.04 -0.25 -0.04 1.22 0.98 1ra5A1 GLU 43 H 0.00 0.12 0.13 -0.55 8.60 8.31 1ra5A1 GLU 43 HA -0.00 0.05 0.50 -0.75 4.29 4.09 1ra5A1 GLU 43 HB2 0.00 -0.02 0.16 -0.04 2.09 2.19 1ra5A1 GLU 43 HB3 0.00 0.04 0.04 -0.04 1.99 2.03 1ra5A1 GLU 43 HG2 0.00 0.02 0.05 -0.04 2.34 2.37 1ra5A1 GLU 43 HG3 0.00 -0.00 0.08 -0.04 2.34 2.37 1ra5A1 ASN 44 H -0.01 0.15 0.18 -0.55 8.53 8.31 1ra5A1 ASN 44 HA -0.01 0.08 0.28 -0.75 4.76 4.35 1ra5A1 ASN 44 HB2 0.00 0.29 0.33 -0.04 2.88 3.46 1ra5A1 ASN 44 HB3 0.00 -0.02 0.27 -0.04 2.79 3.00 1ra5A1 ASN 44 HD21 0.00 -0.04 -0.09 -0.04 7.03 6.86 1ra5A1 ASN 44 HD22 0.00 0.05 -0.12 -0.04 7.74 7.64 1ra5A1 SER 45 H -0.01 0.36 -0.21 -0.55 8.46 8.05 1ra5A1 SER 45 HA -0.02 0.21 1.03 -0.75 4.49 4.96 1ra5A1 SER 45 HB2 -0.01 0.10 0.07 -0.04 3.95 4.08 1ra5A1 SER 45 HB3 -0.02 -0.07 -0.15 -0.04 3.93 3.66 1ra5A1 LEU 46 H -0.06 0.75 0.36 -0.55 8.37 8.87 1ra5A1 LEU 46 HA -0.14 0.12 0.81 -0.75 4.35 4.38 1ra5A1 LEU 46 HB2 -0.16 0.01 0.01 -0.04 1.64 1.47 1ra5A1 LEU 46 HB3 -0.12 -0.03 0.16 -0.04 1.64 1.61 1ra5A1 LEU 46 HG -0.34 0.01 -0.27 -0.04 1.64 1.00 1ra5A1 LEU 46 HD13 -0.79 -0.00 -0.00 -0.04 0.93 0.10 1ra5A1 LEU 46 HD23 -0.32 0.00 -0.14 -0.04 0.89 0.39 1ra5A1 ASP 47 H -0.06 0.22 0.10 -0.55 8.40 8.11 1ra5A1 ASP 47 HA -0.01 0.06 0.68 -0.75 4.63 4.61 1ra5A1 ASP 47 HB2 0.00 0.02 0.05 -0.04 2.71 2.74 1ra5A1 ASP 47 HB3 0.03 0.06 0.16 -0.04 2.70 2.91 1ra5A1 ALA 48 H 0.02 0.65 0.26 -0.55 8.40 8.78 1ra5A1 ALA 48 HA 0.08 0.09 0.39 -0.75 4.34 4.14 1ra5A1 ALA 48 HB3 0.04 0.04 -0.11 -0.04 1.41 1.34 1ra5A1 GLU 49 H 0.04 -0.02 -0.36 -0.55 8.60 7.72 1ra5A1 GLU 49 HA 0.04 -0.04 0.25 -0.75 4.29 3.78 1ra5A1 GLU 49 HB2 0.06 0.16 -0.21 -0.04 2.09 2.07 1ra5A1 GLU 49 HB3 0.04 -0.02 0.13 -0.04 1.99 2.10 1ra5A1 GLU 49 HG2 0.04 -0.07 -0.03 -0.04 2.34 2.24 1ra5A1 GLU 49 HG3 0.07 0.16 -0.25 -0.04 2.34 2.28 1ra5A1 GLN 50 H 0.04 0.38 -0.02 -0.55 8.47 8.33 1ra5A1 GLN 50 HA 0.05 0.06 0.26 -0.75 4.36 3.97 1ra5A1 GLN 50 HB2 0.04 0.22 -0.01 -0.04 2.15 2.36 1ra5A1 GLN 50 HB3 0.04 -0.05 0.15 -0.04 2.02 2.12 1ra5A1 GLN 50 HG2 0.03 -0.03 -0.05 -0.04 2.40 2.31 1ra5A1 GLN 50 HG3 0.03 -0.11 -0.24 -0.04 2.39 2.03 1ra5A1 GLN 50 HE21 0.02 -0.03 -0.04 -0.04 6.97 6.87 1ra5A1 GLN 50 HE22 0.03 0.03 -0.05 -0.04 7.69 7.66 1ra5A1 GLY 51 H 0.06 0.29 -0.44 -0.55 8.43 7.79 1ra5A1 GLY 51 HA2 0.06 0.13 0.72 -0.51 4.01 4.40 1ra5A1 GLY 51 HA3 0.06 0.09 0.38 -0.51 4.01 4.03 1ra5A1 LEU 52 H 0.05 0.36 0.38 -0.55 8.37 8.61 1ra5A1 LEU 52 HA 0.04 0.15 0.71 -0.75 4.35 4.50 1ra5A1 LEU 52 HB2 0.05 0.07 -0.13 -0.04 1.64 1.58 1ra5A1 LEU 52 HB3 0.03 -0.09 0.07 -0.04 1.64 1.61 1ra5A1 LEU 52 HG 0.01 0.13 -0.26 -0.04 1.64 1.48 1ra5A1 LEU 52 HD13 0.04 0.01 -0.31 -0.04 0.93 0.63 1ra5A1 LEU 52 HD23 0.05 -0.07 -0.25 -0.04 0.89 0.57 1ra5A1 VAL 53 H 0.01 0.77 0.39 -0.55 8.24 8.86 1ra5A1 VAL 53 HA -0.02 0.32 1.15 -0.75 4.13 4.82 1ra5A1 VAL 53 HB -0.01 0.01 0.10 -0.04 2.12 2.18 1ra5A1 VAL 53 HG13 -0.04 -0.00 -0.17 -0.04 0.97 0.72 1ra5A1 VAL 53 HG23 0.02 -0.01 -0.13 -0.04 0.95 0.78 1ra5A1 ILE 54 H -0.09 0.60 0.36 -0.55 8.25 8.57 1ra5A1 ILE 54 HA -0.08 0.12 0.87 -0.75 4.18 4.35 1ra5A1 ILE 54 HB -0.11 0.05 0.10 -0.04 1.89 1.88 1ra5A1 ILE 54 HG12 -0.27 0.11 -0.13 -0.04 1.49 1.16 1ra5A1 ILE 54 HG13 -0.29 -0.06 -0.10 -0.04 1.21 0.72 1ra5A1 ILE 54 HG23 -0.02 -0.04 -0.23 -0.04 0.93 0.60 1ra5A1 ILE 54 HD13 -0.13 -0.02 -0.11 -0.04 0.88 0.58 1ra5A1 PRO 55 HA -0.27 0.25 0.63 -0.51 4.44 4.55 1ra5A1 PRO 55 HB2 -1.40 0.13 0.06 -0.04 2.28 1.04 1ra5A1 PRO 55 HB3 -0.62 -0.13 0.15 -0.04 2.02 1.38 1ra5A1 PRO 55 HG2 -0.37 0.04 -0.00 -0.04 2.03 1.66 1ra5A1 PRO 55 HG3 -0.62 -0.01 0.06 -0.04 2.03 1.42 1ra5A1 PRO 55 HD2 -0.11 0.05 0.26 -0.04 3.68 3.84 1ra5A1 PRO 55 HD3 -0.12 0.06 0.20 -0.04 3.65 3.75 1ra5A1 PRO 56 HA -0.14 0.05 0.39 -0.51 4.44 4.24 1ra5A1 PRO 56 HB2 0.21 -0.03 0.02 -0.04 2.28 2.44 1ra5A1 PRO 56 HB3 0.05 0.14 0.10 -0.04 2.02 2.27 1ra5A1 PRO 56 HG2 0.05 0.04 -0.01 -0.04 2.03 2.08 1ra5A1 PRO 56 HG3 -0.03 0.02 -0.16 -0.04 2.03 1.82 1ra5A1 PRO 56 HD2 -0.14 0.05 0.12 -0.04 3.68 3.67 1ra5A1 PRO 56 HD3 -0.20 0.33 0.09 -0.04 3.65 3.83 1ra5A1 PHE 57 H -0.04 0.36 0.27 -0.55 8.34 8.38 1ra5A1 PHE 57 HA 0.08 0.16 0.63 -0.75 4.62 4.73 1ra5A1 PHE 57 HB2 0.07 0.11 -0.11 -0.04 3.15 3.17 1ra5A1 PHE 57 HB3 0.06 -0.07 0.05 -0.04 3.06 3.06 1ra5A1 PHE 57 HD2 0.05 0.29 0.04 -0.04 7.28 7.62 1ra5A1 PHE 57 HE2 0.03 -0.02 -0.08 -0.04 7.38 7.27 1ra5A1 PHE 57 HZ 0.02 -0.04 -0.08 -0.04 7.32 7.18 1ra5A1 VAL 58 H 0.23 0.49 0.35 -0.55 8.24 8.76 1ra5A1 VAL 58 HA 0.16 0.19 0.95 -0.75 4.13 4.68 1ra5A1 VAL 58 HB 0.03 -0.07 -0.07 -0.04 2.12 1.96 1ra5A1 VAL 58 HG13 -0.01 -0.02 -0.40 -0.04 0.97 0.50 1ra5A1 VAL 58 HG23 -0.01 0.03 -0.22 -0.04 0.95 0.71 1ra5A1 GLU 59 H 0.07 0.79 0.22 -0.55 8.60 9.14 1ra5A1 GLU 59 HA 0.05 0.15 0.89 -0.75 4.29 4.63 1ra5A1 GLU 59 HB2 0.05 0.06 -0.01 -0.04 2.09 2.15 1ra5A1 GLU 59 HB3 0.02 0.07 0.19 -0.04 1.99 2.23 1ra5A1 GLU 59 HG2 0.01 0.02 -0.13 -0.04 2.34 2.20 1ra5A1 GLU 59 HG3 0.01 -0.05 -0.26 -0.04 2.34 2.00 1ra5A1 PRO 60 HA -0.03 0.16 0.43 -0.51 4.44 4.49 1ra5A1 PRO 60 HB2 -0.01 -0.00 -0.13 -0.04 2.28 2.10 1ra5A1 PRO 60 HB3 -0.02 0.11 -0.07 -0.04 2.02 2.00 1ra5A1 PRO 60 HG2 0.04 -0.14 -0.28 -0.04 2.03 1.61 1ra5A1 PRO 60 HG3 0.03 0.06 -0.23 -0.04 2.03 1.85 1ra5A1 PRO 60 HD2 0.05 0.03 0.29 -0.04 3.68 4.01 1ra5A1 PRO 60 HD3 0.03 0.27 -0.16 -0.04 3.65 3.75 1ra5A1 HIS 61 H 0.06 0.01 -0.35 -0.55 8.41 7.59 1ra5A1 HIS 61 HA -0.03 0.27 0.64 -0.75 4.63 4.76 1ra5A1 HIS 61 HB2 -0.12 0.15 -0.42 -0.04 3.26 2.84 1ra5A1 HIS 61 HB3 -0.12 -0.18 -0.02 -0.04 3.20 2.84 1ra5A1 HIS 61 HD2 -0.14 -0.02 -0.50 -0.04 6.97 6.26 1ra5A1 HIS 61 HE1 -1.44 -0.06 -0.15 -0.04 7.75 6.06 1ra5A1 ILE 62 H -0.10 0.63 0.32 -0.55 8.25 8.55 1ra5A1 ILE 62 HA 0.12 0.21 0.66 -0.75 4.18 4.41 1ra5A1 ILE 62 HB 0.02 -0.05 -0.25 -0.04 1.89 1.57 1ra5A1 ILE 62 HG12 0.05 0.00 -0.26 -0.04 1.49 1.24 1ra5A1 ILE 62 HG13 -0.03 0.04 -0.20 -0.04 1.21 0.98 1ra5A1 ILE 62 HG23 -0.07 0.04 -0.24 -0.04 0.93 0.63 1ra5A1 ILE 62 HD13 -0.01 -0.01 -0.34 -0.04 0.88 0.47 1ra5A1 HIS 63 H 0.14 0.39 0.14 -0.55 8.41 8.54 1ra5A1 HIS 63 HA -0.08 0.26 1.01 -0.75 4.63 5.07 1ra5A1 HIS 63 HB2 -0.07 0.01 0.21 -0.04 3.26 3.38 1ra5A1 HIS 63 HB3 -0.18 -0.10 0.11 -0.04 3.20 2.99 1ra5A1 HIS 63 HD2 -0.04 0.26 -0.17 -0.04 6.97 6.98 1ra5A1 HIS 63 HE1 -1.02 -0.02 -0.12 -0.04 7.75 6.54 1ra5A1 LEU 64 H -0.08 0.30 0.00 -0.55 8.37 8.05 1ra5A1 LEU 64 HA -0.05 0.12 0.55 -0.75 4.35 4.21 1ra5A1 LEU 64 HB2 -0.09 0.03 0.00 -0.04 1.64 1.54 1ra5A1 LEU 64 HB3 -0.10 0.06 0.06 -0.04 1.64 1.62 1ra5A1 LEU 64 HG -0.10 -0.09 -0.14 -0.04 1.64 1.27 1ra5A1 LEU 64 HD13 -0.15 0.04 -0.12 -0.04 0.93 0.65 1ra5A1 LEU 64 HD23 -0.11 0.03 -0.10 -0.04 0.89 0.67 1ra5A1 ASP 65 H -0.04 0.09 -0.15 -0.55 8.40 7.76 1ra5A1 ASP 65 HA 0.03 0.24 0.64 -0.75 4.63 4.78 1ra5A1 ASP 65 HB2 0.17 0.01 0.10 -0.04 2.71 2.95 1ra5A1 ASP 65 HB3 0.05 0.04 0.06 -0.04 2.70 2.80 1ra5A1 THR 66 H -0.11 0.06 -0.32 -0.55 8.28 7.36 1ra5A1 THR 66 HA -0.10 0.27 0.78 -0.75 4.39 4.58 1ra5A1 THR 66 HB -0.30 -0.01 0.07 -0.04 4.32 4.04 1ra5A1 THR 66 HG23 -1.69 -0.02 -0.10 -0.04 1.22 -0.63 1ra5A1 THR 67 H -0.02 0.06 -0.20 -0.55 8.28 7.57 1ra5A1 THR 67 HA 0.04 -0.01 0.33 -0.75 4.39 4.00 1ra5A1 THR 67 HB -0.02 -0.04 0.14 -0.04 4.32 4.36 1ra5A1 THR 67 HG23 -0.08 0.07 -0.13 -0.04 1.22 1.03 1ra5A1 GLN 68 H 0.13 0.46 0.33 -0.55 8.47 8.84 1ra5A1 GLN 68 HA 0.38 0.01 0.45 -0.75 4.36 4.45 1ra5A1 GLN 68 HB2 0.02 0.18 0.18 -0.04 2.15 2.48 1ra5A1 GLN 68 HB3 0.06 -0.04 0.20 -0.04 2.02 2.19 1ra5A1 GLN 68 HG2 -0.11 -0.13 -0.46 -0.04 2.40 1.66 1ra5A1 GLN 68 HG3 -0.16 0.01 -0.05 -0.04 2.39 2.15 1ra5A1 GLN 68 HE21 -1.05 0.01 -0.10 -0.04 6.97 5.78 1ra5A1 GLN 68 HE22 -0.77 -0.05 -0.12 -0.04 7.69 6.71 1ra5A1 THR 69 H 0.01 0.21 0.01 -0.55 8.28 7.97 1ra5A1 THR 69 HA 0.01 0.27 1.01 -0.75 4.39 4.92 1ra5A1 THR 69 HB 0.02 -0.04 0.17 -0.04 4.32 4.43 1ra5A1 THR 69 HG23 0.13 0.04 -0.19 -0.04 1.22 1.16 1ra5A1 ALA 70 H -0.50 0.44 -0.16 -0.55 8.40 7.64 1ra5A1 ALA 70 HA -0.65 -0.12 0.15 -0.75 4.34 2.97 1ra5A1 ALA 70 HB3 -1.52 -0.01 -0.28 -0.04 1.41 -0.44 1ra5A1 GLY 71 H -1.01 0.07 0.04 -0.55 8.43 6.99 1ra5A1 GLY 71 HA2 -1.90 -0.12 -0.12 -0.51 4.01 1.37 1ra5A1 GLY 71 HA3 -1.70 0.13 0.38 -0.51 4.01 2.32 1ra5A1 GLN 72 H -0.40 0.50 -0.21 -0.55 8.47 7.81 1ra5A1 GLN 72 HA -0.16 0.17 0.90 -0.75 4.36 4.51 1ra5A1 GLN 72 HB2 -0.10 0.03 0.14 -0.04 2.15 2.17 1ra5A1 GLN 72 HB3 -0.08 -0.04 -0.00 -0.04 2.02 1.86 1ra5A1 GLN 72 HG2 -0.09 -0.01 -0.24 -0.04 2.40 2.02 1ra5A1 GLN 72 HG3 -0.17 0.13 -0.39 -0.04 2.39 1.92 1ra5A1 GLN 72 HE21 0.03 -0.02 -0.01 -0.04 6.97 6.92 1ra5A1 GLN 72 HE22 0.02 -0.02 -0.07 -0.04 7.69 7.58 1ra5A1 PRO 73 HA -0.09 0.11 0.39 -0.51 4.44 4.35 1ra5A1 PRO 73 HB2 -0.04 0.00 0.04 -0.04 2.28 2.25 1ra5A1 PRO 73 HB3 -0.05 0.03 0.07 -0.04 2.02 2.03 1ra5A1 PRO 73 HG2 -0.07 -0.02 -0.01 -0.04 2.03 1.89 1ra5A1 PRO 73 HG3 -0.07 0.04 -0.00 -0.04 2.03 1.96 1ra5A1 PRO 73 HD2 -0.11 0.11 0.44 -0.04 3.68 4.08 1ra5A1 PRO 73 HD3 -0.10 0.12 -0.21 -0.04 3.65 3.42 1ra5A1 ASN 74 H -0.15 0.23 -0.32 -0.55 8.53 7.75 1ra5A1 ASN 74 HA -0.03 0.23 0.77 -0.75 4.76 4.97 1ra5A1 ASN 74 HB2 -0.04 -0.04 -0.09 -0.04 2.88 2.67 1ra5A1 ASN 74 HB3 0.03 -0.00 0.05 -0.04 2.79 2.83 1ra5A1 ASN 74 HD21 -0.02 0.02 -0.11 -0.04 7.03 6.88 1ra5A1 ASN 74 HD22 -0.03 -0.02 -0.10 -0.04 7.74 7.55 1ra5A1 TRP 75 H 0.23 0.17 0.11 -0.55 7.97 7.92 1ra5A1 TRP 75 HA -0.08 0.05 0.71 -0.75 4.62 4.55 1ra5A1 TRP 75 HB2 -0.03 -0.00 0.02 -0.04 3.23 3.18 1ra5A1 TRP 75 HB3 -0.05 0.07 -0.15 -0.04 3.23 3.06 1ra5A1 TRP 75 HD1 -0.01 0.00 -0.00 -0.04 7.22 7.17 1ra5A1 TRP 75 HE1 0.01 0.06 -0.04 -0.04 10.20 10.19 1ra5A1 TRP 75 HE3 -0.10 -0.02 -0.05 -0.04 7.59 7.37 1ra5A1 TRP 75 HZ2 0.10 0.05 -0.11 -0.04 7.44 7.43 1ra5A1 TRP 75 HZ3 -0.19 -0.02 -0.09 -0.04 7.13 6.78 1ra5A1 TRP 75 HH2 0.11 0.05 -0.11 -0.04 7.19 7.20 1ra5A1 ASN 76 H 0.15 0.20 0.08 -0.55 8.53 8.41 1ra5A1 ASN 76 HA 0.02 0.03 0.49 -0.75 4.76 4.55 1ra5A1 ASN 76 HB2 -0.12 0.04 0.12 -0.04 2.88 2.88 1ra5A1 ASN 76 HB3 0.05 0.10 0.23 -0.04 2.79 3.12 1ra5A1 ASN 76 HD21 -0.03 0.15 0.01 -0.04 7.03 7.12 1ra5A1 ASN 76 HD22 -0.16 0.48 0.10 -0.04 7.74 8.12 1ra5A1 GLN 77 H 0.07 0.25 0.15 -0.55 8.47 8.40 1ra5A1 GLN 77 HA 0.06 0.15 0.36 -0.75 4.36 4.16 1ra5A1 GLN 77 HB2 0.04 -0.07 0.10 -0.04 2.15 2.18 1ra5A1 GLN 77 HB3 0.03 0.06 0.01 -0.04 2.02 2.07 1ra5A1 GLN 77 HG2 0.08 0.11 0.08 -0.04 2.40 2.63 1ra5A1 GLN 77 HG3 0.05 0.01 0.03 -0.04 2.39 2.43 1ra5A1 GLN 77 HE21 -0.04 0.01 -0.05 -0.04 6.97 6.85 1ra5A1 GLN 77 HE22 0.00 0.02 0.00 -0.04 7.69 7.67 1ra5A1 SER 78 H 0.04 -0.02 -0.03 -0.55 8.46 7.89 1ra5A1 SER 78 HA -0.01 0.23 0.50 -0.75 4.49 4.46 1ra5A1 SER 78 HB2 -0.03 0.10 0.07 -0.04 3.95 4.05 1ra5A1 SER 78 HB3 0.03 0.02 0.07 -0.04 3.93 4.01 1ra5A1 GLY 79 H 0.03 0.03 -0.48 -0.55 8.43 7.46 1ra5A1 GLY 79 HA2 0.01 0.04 0.21 -0.51 4.01 3.76 1ra5A1 GLY 79 HA3 -0.02 0.20 0.39 -0.51 4.01 4.07 1ra5A1 THR 80 H -0.00 -0.11 -0.15 -0.55 8.28 7.47 1ra5A1 THR 80 HA -0.07 0.47 1.02 -0.75 4.39 5.06 1ra5A1 THR 80 HB 0.24 -0.09 0.11 -0.04 4.32 4.54 1ra5A1 THR 80 HG23 -0.13 0.08 -0.19 -0.04 1.22 0.93 1ra5A1 LEU 81 H -0.10 0.28 0.16 -0.55 8.37 8.16 1ra5A1 LEU 81 HA 0.25 0.12 0.40 -0.75 4.35 4.36 1ra5A1 LEU 81 HB2 -0.21 0.07 0.09 -0.04 1.64 1.56 1ra5A1 LEU 81 HB3 -0.66 -0.03 0.15 -0.04 1.64 1.07 1ra5A1 LEU 81 HG -0.23 -0.01 -0.32 -0.04 1.64 1.04 1ra5A1 LEU 81 HD13 -0.18 -0.01 -0.02 -0.04 0.93 0.69 1ra5A1 LEU 81 HD23 -0.20 0.00 -0.00 -0.04 0.89 0.65 1ra5A1 PHE 82 H -0.30 0.12 -0.09 -0.55 8.34 7.52 1ra5A1 PHE 82 HA 0.29 0.11 0.36 -0.75 4.62 4.62 1ra5A1 PHE 82 HB2 0.23 -0.01 0.05 -0.04 3.15 3.38 1ra5A1 PHE 82 HB3 0.24 0.09 0.02 -0.04 3.06 3.36 1ra5A1 PHE 82 HD2 0.42 0.03 0.01 -0.04 7.28 7.71 1ra5A1 PHE 82 HE2 0.23 0.03 -0.01 -0.04 7.38 7.59 1ra5A1 PHE 82 HZ 0.13 -0.04 -0.01 -0.04 7.32 7.37 1ra5A1 GLU 83 H 0.24 0.08 -0.22 -0.55 8.60 8.15 1ra5A1 GLU 83 HA 0.15 0.12 0.45 -0.75 4.29 4.26 1ra5A1 GLU 83 HB2 0.12 0.04 0.08 -0.04 2.09 2.29 1ra5A1 GLU 83 HB3 0.06 -0.01 0.04 -0.04 1.99 2.04 1ra5A1 GLU 83 HG2 0.02 0.02 -0.05 -0.04 2.34 2.29 1ra5A1 GLU 83 HG3 0.07 0.07 0.08 -0.04 2.34 2.52 1ra5A1 GLY 84 H 0.05 0.42 -0.36 -0.55 8.43 8.00 1ra5A1 GLY 84 HA2 -0.45 0.04 0.32 -0.51 4.01 3.41 1ra5A1 GLY 84 HA3 -0.61 0.11 0.19 -0.51 4.01 3.19 1ra5A1 ILE 85 H 0.28 0.50 -0.17 -0.55 8.25 8.30 1ra5A1 ILE 85 HA 0.51 -0.01 0.41 -0.75 4.18 4.34 1ra5A1 ILE 85 HB 0.23 0.12 0.12 -0.04 1.89 2.33 1ra5A1 ILE 85 HG12 -0.33 0.02 -0.01 -0.04 1.49 1.12 1ra5A1 ILE 85 HG13 0.19 -0.06 -0.01 -0.04 1.21 1.28 1ra5A1 ILE 85 HG23 0.07 -0.01 -0.13 -0.04 0.93 0.82 1ra5A1 ILE 85 HD13 0.49 0.02 -0.04 -0.04 0.88 1.31 1ra5A1 GLU 86 H 0.15 0.36 -0.25 -0.55 8.60 8.31 1ra5A1 GLU 86 HA 0.10 0.03 0.46 -0.75 4.29 4.13 1ra5A1 GLU 86 HB2 0.14 0.02 0.13 -0.04 2.09 2.34 1ra5A1 GLU 86 HB3 0.08 0.09 0.18 -0.04 1.99 2.30 1ra5A1 GLU 86 HG2 0.07 -0.02 -0.00 -0.04 2.34 2.35 1ra5A1 GLU 86 HG3 0.04 0.01 -0.16 -0.04 2.34 2.19 1ra5A1 ARG 87 H -0.04 0.62 -0.05 -0.55 8.46 8.44 1ra5A1 ARG 87 HA -0.06 0.04 0.41 -0.75 4.34 3.97 1ra5A1 ARG 87 HB2 -0.22 0.04 0.11 -0.04 1.90 1.79 1ra5A1 ARG 87 HB3 -0.16 0.07 -0.06 -0.04 1.80 1.60 1ra5A1 ARG 87 HG2 -0.04 0.06 -0.03 -0.04 1.67 1.62 1ra5A1 ARG 87 HG3 -0.08 -0.12 -0.29 -0.04 1.67 1.14 1ra5A1 ARG 87 HD2 -0.00 0.16 -0.36 -0.04 3.22 2.97 1ra5A1 ARG 87 HD3 -0.07 0.07 -0.34 -0.04 3.22 2.84 1ra5A1 TRP 88 H -0.01 0.54 -0.19 -0.55 7.97 7.77 1ra5A1 TRP 88 HA -0.19 0.08 0.50 -0.75 4.62 4.26 1ra5A1 TRP 88 HB2 -0.46 -0.04 0.09 -0.04 3.23 2.78 1ra5A1 TRP 88 HB3 -0.02 0.10 0.17 -0.04 3.23 3.44 1ra5A1 TRP 88 HD1 0.15 0.01 -0.07 -0.04 7.22 7.27 1ra5A1 TRP 88 HE1 0.05 -0.09 -0.05 -0.04 10.20 10.07 1ra5A1 TRP 88 HE3 -0.08 0.07 0.08 -0.04 7.59 7.61 1ra5A1 TRP 88 HZ2 0.06 -0.07 -0.04 -0.04 7.44 7.34 1ra5A1 TRP 88 HZ3 -0.00 0.16 -0.02 -0.04 7.13 7.23 1ra5A1 TRP 88 HH2 0.04 0.14 -0.10 -0.04 7.19 7.23 1ra5A1 ALA 89 H -0.01 0.55 -0.16 -0.55 8.40 8.24 1ra5A1 ALA 89 HA -0.41 -0.05 0.40 -0.75 4.34 3.53 1ra5A1 ALA 89 HB3 -0.02 0.04 0.13 -0.04 1.41 1.51 1ra5A1 GLU 90 H -0.13 0.37 -0.32 -0.55 8.60 7.98 1ra5A1 GLU 90 HA -0.12 0.01 0.44 -0.75 4.29 3.87 1ra5A1 GLU 90 HB2 -0.10 0.18 0.18 -0.04 2.09 2.31 1ra5A1 GLU 90 HB3 -0.08 -0.04 0.08 -0.04 1.99 1.91 1ra5A1 GLU 90 HG2 -0.05 -0.06 0.03 -0.04 2.34 2.23 1ra5A1 GLU 90 HG3 -0.05 0.25 0.13 -0.04 2.34 2.63 1ra5A1 ARG 91 H -0.26 0.35 -0.10 -0.55 8.46 7.90 1ra5A1 ARG 91 HA -0.17 0.06 0.49 -0.75 4.34 3.97 1ra5A1 ARG 91 HB2 -0.09 0.31 0.28 -0.04 1.90 2.36 1ra5A1 ARG 91 HB3 -0.20 -0.04 0.21 -0.04 1.80 1.73 1ra5A1 ARG 91 HG2 0.17 -0.01 0.05 -0.04 1.67 1.84 1ra5A1 ARG 91 HG3 -0.02 -0.10 -0.11 -0.04 1.67 1.40 1ra5A1 ARG 91 HD2 -0.07 -0.10 0.02 -0.04 3.22 3.03 1ra5A1 ARG 91 HD3 -0.06 0.21 -0.09 -0.04 3.22 3.23 1ra5A1 LYS 92 H -0.89 0.70 -0.04 -0.55 8.42 7.64 1ra5A1 LYS 92 HA -0.76 -0.03 0.40 -0.75 4.32 3.18 1ra5A1 LYS 92 HB2 -1.80 -0.03 0.06 -0.04 1.87 0.06 1ra5A1 LYS 92 HB3 -0.66 0.14 0.15 -0.04 1.79 1.38 1ra5A1 LYS 92 HG2 -0.23 0.02 -0.14 -0.04 1.46 1.07 1ra5A1 LYS 92 HG3 -0.24 -0.10 0.06 -0.04 1.46 1.14 1ra5A1 LYS 92 HD2 -0.04 -0.04 -0.10 -0.04 1.69 1.47 1ra5A1 LYS 92 HD3 0.05 -0.09 -0.05 -0.04 1.68 1.55 1ra5A1 LYS 92 HE2 -0.39 0.02 -0.03 -0.04 2.99 2.55 1ra5A1 LYS 92 HE3 -0.16 0.05 0.03 -0.04 2.99 2.86 1ra5A1 ALA 93 H -0.28 0.41 -0.36 -0.55 8.40 7.63 1ra5A1 ALA 93 HA -0.11 -0.03 0.44 -0.75 4.34 3.89 1ra5A1 ALA 93 HB3 -0.10 0.04 0.11 -0.04 1.41 1.42 1ra5A1 LEU 94 H -0.16 0.43 -0.54 -0.55 8.37 7.55 1ra5A1 LEU 94 HA -0.05 0.14 0.81 -0.75 4.35 4.49 1ra5A1 LEU 94 HB2 -0.08 0.11 0.05 -0.04 1.64 1.68 1ra5A1 LEU 94 HB3 -0.04 -0.08 0.13 -0.04 1.64 1.61 1ra5A1 LEU 94 HG -0.10 0.14 -0.00 -0.04 1.64 1.63 1ra5A1 LEU 94 HD13 -0.07 -0.02 -0.03 -0.04 0.93 0.77 1ra5A1 LEU 94 HD23 -0.05 -0.01 -0.06 -0.04 0.89 0.73 1ra5A1 LEU 95 H -0.10 0.30 -0.22 -0.55 8.37 7.81 1ra5A1 LEU 95 HA 0.00 0.04 0.40 -0.75 4.35 4.04 1ra5A1 LEU 95 HB2 -0.02 0.02 0.09 -0.04 1.64 1.68 1ra5A1 LEU 95 HB3 0.04 -0.10 -0.05 -0.04 1.64 1.49 1ra5A1 LEU 95 HG -0.17 0.11 0.17 -0.04 1.64 1.71 1ra5A1 LEU 95 HD13 0.12 -0.05 0.04 -0.04 0.93 1.00 1ra5A1 LEU 95 HD23 0.16 0.01 -0.01 -0.04 0.89 1.01 1ra5A1 THR 96 H 0.04 0.21 0.25 -0.55 8.28 8.22 1ra5A1 THR 96 HA 0.05 0.24 0.74 -0.75 4.39 4.67 1ra5A1 THR 96 HB 0.05 -0.04 0.15 -0.04 4.32 4.44 1ra5A1 THR 96 HG23 0.02 0.09 -0.10 -0.04 1.22 1.20 1ra5A1 HIS 97 H 0.16 0.23 0.13 -0.55 8.41 8.39 1ra5A1 HIS 97 HA 0.04 0.11 0.40 -0.75 4.63 4.42 1ra5A1 HIS 97 HB2 0.02 0.06 0.15 -0.04 3.26 3.46 1ra5A1 HIS 97 HB3 0.02 -0.06 0.17 -0.04 3.20 3.30 1ra5A1 HIS 97 HD2 0.03 -0.01 -0.12 -0.04 6.97 6.82 1ra5A1 HIS 97 HE1 0.03 0.14 -0.20 -0.04 7.75 7.67 1ra5A1 ASP 98 H 0.15 0.12 -0.04 -0.55 8.40 8.08 1ra5A1 ASP 98 HA 0.04 0.11 0.40 -0.75 4.63 4.43 1ra5A1 ASP 98 HB2 0.06 -0.02 0.06 -0.04 2.71 2.77 1ra5A1 ASP 98 HB3 0.05 0.07 -0.01 -0.04 2.70 2.76 1ra5A1 ASP 99 H 0.04 0.05 -0.32 -0.55 8.40 7.62 1ra5A1 ASP 99 HA 0.03 0.09 0.45 -0.75 4.63 4.45 1ra5A1 ASP 99 HB2 0.03 0.00 0.09 -0.04 2.71 2.79 1ra5A1 ASP 99 HB3 0.04 -0.05 0.15 -0.04 2.70 2.79 1ra5A1 VAL 100 H 0.02 0.45 -0.08 -0.55 8.24 8.08 1ra5A1 VAL 100 HA 0.04 0.13 0.47 -0.75 4.13 4.01 1ra5A1 VAL 100 HB -0.04 0.10 0.17 -0.04 2.12 2.31 1ra5A1 VAL 100 HG13 0.00 -0.00 -0.07 -0.04 0.97 0.87 1ra5A1 VAL 100 HG23 0.08 0.01 0.05 -0.04 0.95 1.05 1ra5A1 LYS 101 H -0.05 0.44 -0.11 -0.55 8.42 8.15 1ra5A1 LYS 101 HA 0.02 0.01 0.33 -0.75 4.32 3.93 1ra5A1 LYS 101 HB2 0.02 0.04 0.13 -0.04 1.87 2.02 1ra5A1 LYS 101 HB3 0.15 0.00 0.01 -0.04 1.79 1.91 1ra5A1 LYS 101 HG2 -0.09 0.04 0.02 -0.04 1.46 1.38 1ra5A1 LYS 101 HG3 -0.32 0.14 0.09 -0.04 1.46 1.33 1ra5A1 LYS 101 HD2 -0.31 -0.03 0.00 -0.04 1.69 1.32 1ra5A1 LYS 101 HD3 -0.02 -0.05 -0.04 -0.04 1.68 1.53 1ra5A1 LYS 101 HE2 0.16 0.01 -0.04 -0.04 2.99 3.08 1ra5A1 LYS 101 HE3 0.09 0.00 -0.05 -0.04 2.99 3.00 1ra5A1 GLN 102 H 0.04 0.54 -0.16 -0.55 8.47 8.35 1ra5A1 GLN 102 HA 0.09 0.02 0.38 -0.75 4.36 4.09 1ra5A1 GLN 102 HB2 0.03 0.07 0.14 -0.04 2.15 2.35 1ra5A1 GLN 102 HB3 0.02 0.06 0.12 -0.04 2.02 2.17 1ra5A1 GLN 102 HG2 0.00 -0.02 0.04 -0.04 2.40 2.37 1ra5A1 GLN 102 HG3 0.00 -0.03 -0.01 -0.04 2.39 2.32 1ra5A1 GLN 102 HE21 -0.01 0.00 -0.06 -0.04 6.97 6.87 1ra5A1 GLN 102 HE22 -0.01 -0.01 -0.03 -0.04 7.69 7.60 1ra5A1 ARG 103 H 0.02 0.56 -0.08 -0.55 8.46 8.42 1ra5A1 ARG 103 HA -0.04 -0.00 0.45 -0.75 4.34 3.99 1ra5A1 ARG 103 HB2 0.01 0.06 0.15 -0.04 1.90 2.08 1ra5A1 ARG 103 HB3 -0.01 0.15 -0.03 -0.04 1.80 1.87 1ra5A1 ARG 103 HG2 0.01 -0.06 0.03 -0.04 1.67 1.60 1ra5A1 ARG 103 HG3 0.02 -0.01 0.08 -0.04 1.67 1.72 1ra5A1 ARG 103 HD2 0.05 0.27 -0.08 -0.04 3.22 3.41 1ra5A1 ARG 103 HD3 0.04 -0.05 -0.07 -0.04 3.22 3.10 1ra5A1 ALA 104 H -0.01 0.63 -0.10 -0.55 8.40 8.38 1ra5A1 ALA 104 HA -0.10 -0.04 0.44 -0.75 4.34 3.88 1ra5A1 ALA 104 HB3 -0.11 0.01 0.04 -0.04 1.41 1.32 1ra5A1 TRP 105 H 0.16 0.65 -0.15 -0.55 7.97 8.08 1ra5A1 TRP 105 HA -0.08 -0.01 0.41 -0.75 4.62 4.18 1ra5A1 TRP 105 HB2 -0.07 0.25 0.18 -0.04 3.23 3.55 1ra5A1 TRP 105 HB3 -0.08 -0.03 -0.04 -0.04 3.23 3.04 1ra5A1 TRP 105 HD1 -0.03 0.02 -0.01 -0.04 7.22 7.15 1ra5A1 TRP 105 HE1 0.02 -0.02 -0.03 -0.04 10.20 10.12 1ra5A1 TRP 105 HE3 -0.11 -0.08 0.04 -0.04 7.59 7.40 1ra5A1 TRP 105 HZ2 0.13 0.04 -0.37 -0.04 7.44 7.20 1ra5A1 TRP 105 HZ3 -0.25 0.01 -0.05 -0.04 7.13 6.80 1ra5A1 TRP 105 HH2 -0.01 0.10 -0.05 -0.04 7.19 7.18 1ra5A1 GLN 106 H 0.00 0.45 -0.30 -0.55 8.47 8.08 1ra5A1 GLN 106 HA -0.10 0.02 0.41 -0.75 4.36 3.93 1ra5A1 GLN 106 HB2 -0.10 0.04 0.12 -0.04 2.15 2.17 1ra5A1 GLN 106 HB3 -0.24 0.16 0.18 -0.04 2.02 2.07 1ra5A1 GLN 106 HG2 -0.88 -0.03 -0.23 -0.04 2.40 1.22 1ra5A1 GLN 106 HG3 -0.22 -0.04 0.01 -0.04 2.39 2.10 1ra5A1 GLN 106 HE21 0.06 -0.01 -0.01 -0.04 6.97 6.96 1ra5A1 GLN 106 HE22 0.15 -0.02 -0.02 -0.04 7.69 7.76 1ra5A1 THR 107 H -0.31 0.50 -0.10 -0.55 8.28 7.81 1ra5A1 THR 107 HA -0.84 0.02 0.45 -0.75 4.39 3.26 1ra5A1 THR 107 HB -0.22 0.13 0.11 -0.04 4.32 4.30 1ra5A1 THR 107 HG23 -0.12 -0.04 -0.15 -0.04 1.22 0.86 1ra5A1 LEU 108 H -0.17 0.65 -0.13 -0.55 8.37 8.17 1ra5A1 LEU 108 HA -0.09 -0.03 0.35 -0.75 4.35 3.82 1ra5A1 LEU 108 HB2 -0.31 0.08 0.10 -0.04 1.64 1.47 1ra5A1 LEU 108 HB3 -0.30 0.02 -0.06 -0.04 1.64 1.25 1ra5A1 LEU 108 HG -0.24 -0.00 -0.04 -0.04 1.64 1.32 1ra5A1 LEU 108 HD13 -0.66 -0.02 -0.22 -0.04 0.93 -0.01 1ra5A1 LEU 108 HD23 -0.20 -0.01 -0.13 -0.04 0.89 0.51 1ra5A1 LYS 109 H 0.04 0.57 -0.26 -0.55 8.42 8.21 1ra5A1 LYS 109 HA 0.11 0.05 0.46 -0.75 4.32 4.18 1ra5A1 LYS 109 HB2 0.11 0.14 0.15 -0.04 1.87 2.23 1ra5A1 LYS 109 HB3 0.14 -0.06 0.03 -0.04 1.79 1.86 1ra5A1 LYS 109 HG2 0.14 -0.03 0.03 -0.04 1.46 1.56 1ra5A1 LYS 109 HG3 0.38 0.20 0.08 -0.04 1.46 2.09 1ra5A1 LYS 109 HD2 0.04 -0.01 -0.01 -0.04 1.69 1.67 1ra5A1 LYS 109 HD3 -0.01 -0.04 0.00 -0.04 1.68 1.60 1ra5A1 LYS 109 HE2 -0.29 0.01 -0.02 -0.04 2.99 2.65 1ra5A1 LYS 109 HE3 -0.15 0.00 -0.06 -0.04 2.99 2.75 1ra5A1 TRP 110 H 0.12 0.36 -0.22 -0.55 7.97 7.68 1ra5A1 TRP 110 HA 0.01 0.01 0.42 -0.75 4.62 4.31 1ra5A1 TRP 110 HB2 -0.01 0.11 0.09 -0.04 3.23 3.38 1ra5A1 TRP 110 HB3 -0.00 0.09 -0.02 -0.04 3.23 3.26 1ra5A1 TRP 110 HD1 0.01 -0.07 -0.07 -0.04 7.22 7.05 1ra5A1 TRP 110 HE1 -0.00 -0.04 -0.02 -0.04 10.20 10.10 1ra5A1 TRP 110 HE3 -0.02 -0.11 -0.29 -0.04 7.59 7.13 1ra5A1 TRP 110 HZ2 -0.03 -0.01 -0.04 -0.04 7.44 7.32 1ra5A1 TRP 110 HZ3 0.02 0.05 -0.12 -0.04 7.13 7.03 1ra5A1 TRP 110 HH2 -0.05 -0.00 -0.04 -0.04 7.19 7.06 1ra5A1 GLN 111 H 0.14 0.45 -0.23 -0.55 8.47 8.28 1ra5A1 GLN 111 HA 0.13 0.04 0.41 -0.75 4.36 4.19 1ra5A1 GLN 111 HB2 0.03 0.16 0.11 -0.04 2.15 2.41 1ra5A1 GLN 111 HB3 0.06 -0.03 -0.06 -0.04 2.02 1.95 1ra5A1 GLN 111 HG2 0.06 -0.04 -0.02 -0.04 2.40 2.36 1ra5A1 GLN 111 HG3 0.05 0.17 -0.02 -0.04 2.39 2.56 1ra5A1 GLN 111 HE21 -0.02 -0.08 -0.15 -0.04 6.97 6.68 1ra5A1 GLN 111 HE22 0.01 -0.05 -0.10 -0.04 7.69 7.51 1ra5A1 ILE 112 H 0.09 0.57 -0.12 -0.55 8.25 8.24 1ra5A1 ILE 112 HA 0.10 0.15 0.37 -0.75 4.18 4.05 1ra5A1 ILE 112 HB 0.05 0.07 0.16 -0.04 1.89 2.13 1ra5A1 ILE 112 HG12 0.14 0.05 -0.07 -0.04 1.49 1.58 1ra5A1 ILE 112 HG13 0.06 0.18 0.04 -0.04 1.21 1.45 1ra5A1 ILE 112 HG23 0.06 -0.01 -0.10 -0.04 0.93 0.84 1ra5A1 ILE 112 HD13 -0.02 -0.03 -0.06 -0.04 0.88 0.72 1ra5A1 ALA 113 H 0.11 0.53 -0.21 -0.55 8.40 8.29 1ra5A1 ALA 113 HA 0.06 -0.01 0.39 -0.75 4.34 4.02 1ra5A1 ALA 113 HB3 0.07 0.02 0.12 -0.04 1.41 1.58 1ra5A1 ASN 114 H 0.12 0.38 -0.48 -0.55 8.53 8.00 1ra5A1 ASN 114 HA 0.11 0.05 0.75 -0.75 4.76 4.92 1ra5A1 ASN 114 HB2 0.12 0.12 0.18 -0.04 2.88 3.25 1ra5A1 ASN 114 HB3 0.10 -0.25 0.24 -0.04 2.79 2.84 1ra5A1 ASN 114 HD21 0.04 0.06 -0.12 -0.04 7.03 6.96 1ra5A1 ASN 114 HD22 0.10 0.22 -0.26 -0.04 7.74 7.76 1ra5A1 GLY 115 H 0.12 0.49 -0.52 -0.55 8.43 7.97 1ra5A1 GLY 115 HA2 0.09 0.06 0.23 -0.51 4.01 3.89 1ra5A1 GLY 115 HA3 0.12 -0.07 0.30 -0.51 4.01 3.85 1ra5A1 ILE 116 H 0.15 0.61 -0.21 -0.55 8.25 8.24 1ra5A1 ILE 116 HA 0.20 0.23 0.67 -0.75 4.18 4.52 1ra5A1 ILE 116 HB 0.10 0.02 -0.04 -0.04 1.89 1.93 1ra5A1 ILE 116 HG12 0.11 -0.13 -0.15 -0.04 1.49 1.28 1ra5A1 ILE 116 HG13 0.24 -0.04 -0.27 -0.04 1.21 1.09 1ra5A1 ILE 116 HG23 0.09 -0.04 -0.30 -0.04 0.93 0.63 1ra5A1 ILE 116 HD13 0.16 -0.04 -0.20 -0.04 0.88 0.76 1ra5A1 GLN 117 H 0.10 0.39 0.18 -0.55 8.47 8.60 1ra5A1 GLN 117 HA -0.03 0.32 0.92 -0.75 4.36 4.82 1ra5A1 GLN 117 HB2 -0.05 -0.03 0.05 -0.04 2.15 2.08 1ra5A1 GLN 117 HB3 -0.23 -0.02 0.13 -0.04 2.02 1.87 1ra5A1 GLN 117 HG2 0.03 0.22 -0.07 -0.04 2.40 2.54 1ra5A1 GLN 117 HG3 0.04 -0.05 -0.33 -0.04 2.39 2.00 1ra5A1 GLN 117 HE21 0.01 0.37 -0.04 -0.04 6.97 7.26 1ra5A1 GLN 117 HE22 0.03 -0.07 -0.14 -0.04 7.69 7.47 1ra5A1 HIS 118 H 0.09 0.22 0.06 -0.55 8.41 8.24 1ra5A1 HIS 118 HA 0.01 0.29 0.88 -0.75 4.63 5.06 1ra5A1 HIS 118 HB2 0.02 -0.07 0.05 -0.04 3.26 3.23 1ra5A1 HIS 118 HB3 -0.02 0.03 -0.06 -0.04 3.20 3.11 1ra5A1 HIS 118 HD2 0.22 0.03 -0.15 -0.04 6.97 7.03 1ra5A1 HIS 118 HE1 0.05 0.00 0.01 -0.04 7.75 7.77 1ra5A1 VAL 119 H 0.02 0.69 0.18 -0.55 8.24 8.57 1ra5A1 VAL 119 HA 0.00 0.20 0.94 -0.75 4.13 4.52 1ra5A1 VAL 119 HB -0.06 0.01 -0.11 -0.04 2.12 1.92 1ra5A1 VAL 119 HG13 -0.07 -0.04 -0.30 -0.04 0.97 0.52 1ra5A1 VAL 119 HG23 -0.01 -0.01 -0.40 -0.04 0.95 0.49 1ra5A1 ARG 120 H -0.06 0.62 0.16 -0.55 8.46 8.62 1ra5A1 ARG 120 HA -0.14 0.21 0.94 -0.75 4.34 4.59 1ra5A1 ARG 120 HB2 -0.12 0.05 -0.06 -0.04 1.90 1.73 1ra5A1 ARG 120 HB3 -0.12 0.03 -0.01 -0.04 1.80 1.65 1ra5A1 ARG 120 HG2 -0.44 -0.16 -0.42 -0.04 1.67 0.60 1ra5A1 ARG 120 HG3 -0.28 0.00 -0.24 -0.04 1.67 1.11 1ra5A1 ARG 120 HD2 -0.16 0.19 -0.06 -0.04 3.22 3.14 1ra5A1 ARG 120 HD3 -0.32 -0.13 -0.20 -0.04 3.22 2.53 1ra5A1 THR 121 H -0.19 0.76 0.21 -0.55 8.28 8.51 1ra5A1 THR 121 HA -0.21 0.24 1.14 -0.75 4.39 4.80 1ra5A1 THR 121 HB -0.13 0.00 -0.09 -0.04 4.32 4.06 1ra5A1 THR 121 HG23 -0.13 0.04 -0.06 -0.04 1.22 1.03 1ra5A1 HIS 122 H -0.33 0.55 0.40 -0.55 8.41 8.48 1ra5A1 HIS 122 HA -0.24 0.15 0.77 -0.75 4.63 4.56 1ra5A1 HIS 122 HB2 -1.12 -0.05 0.07 -0.04 3.26 2.12 1ra5A1 HIS 122 HB3 -0.49 -0.06 -0.02 -0.04 3.20 2.58 1ra5A1 HIS 122 HD2 -0.96 0.02 -0.04 -0.04 6.97 5.95 1ra5A1 HIS 122 HE1 -0.32 0.07 -0.21 -0.04 7.75 7.25 1ra5A1 VAL 123 H 0.04 0.64 0.28 -0.55 8.24 8.65 1ra5A1 VAL 123 HA 0.05 0.01 0.74 -0.75 4.13 4.18 1ra5A1 VAL 123 HB 0.00 0.09 0.02 -0.04 2.12 2.19 1ra5A1 VAL 123 HG13 0.05 0.01 -0.31 -0.04 0.97 0.69 1ra5A1 VAL 123 HG23 -0.04 0.02 -0.28 -0.04 0.95 0.60 1ra5A1 ASP 124 H 0.17 0.12 0.06 -0.55 8.40 8.19 1ra5A1 ASP 124 HA -0.00 0.24 0.62 -0.75 4.63 4.74 1ra5A1 ASP 124 HB2 0.25 0.02 0.09 -0.04 2.71 3.03 1ra5A1 ASP 124 HB3 0.44 0.03 0.13 -0.04 2.70 3.26 1ra5A1 VAL 125 H -0.09 0.54 0.22 -0.55 8.24 8.36 1ra5A1 VAL 125 HA -0.00 0.18 0.82 -0.75 4.13 4.37 1ra5A1 VAL 125 HB -0.03 0.08 0.05 -0.04 2.12 2.18 1ra5A1 VAL 125 HG13 -0.00 0.05 -0.12 -0.04 0.97 0.86 1ra5A1 VAL 125 HG23 -0.05 0.00 -0.38 -0.04 0.95 0.48 1ra5A1 SER 126 H -0.17 0.05 -0.21 -0.55 8.46 7.59 1ra5A1 SER 126 HA -0.39 0.20 0.56 -0.75 4.49 4.11 1ra5A1 SER 126 HB2 -0.42 0.00 0.15 -0.04 3.95 3.63 1ra5A1 SER 126 HB3 -1.48 0.13 0.08 -0.04 3.93 2.62 1ra5A1 ASP 127 H -0.01 0.54 -0.58 -0.55 8.40 7.80 1ra5A1 ASP 127 HA 0.07 0.11 0.53 -0.75 4.63 4.59 1ra5A1 ASP 127 HB2 -0.01 0.18 -0.30 -0.04 2.71 2.54 1ra5A1 ASP 127 HB3 0.02 -0.02 -0.11 -0.04 2.70 2.54 1ra5A1 ALA 128 H 0.10 0.21 0.07 -0.55 8.40 8.24 1ra5A1 ALA 128 HA 0.05 0.12 0.36 -0.75 4.34 4.12 1ra5A1 ALA 128 HB3 0.04 0.03 0.07 -0.04 1.41 1.50 1ra5A1 THR 129 H 0.03 -0.00 -0.33 -0.55 8.28 7.42 1ra5A1 THR 129 HA 0.02 0.21 0.52 -0.75 4.39 4.39 1ra5A1 THR 129 HB 0.02 0.06 0.06 -0.04 4.32 4.42 1ra5A1 THR 129 HG23 0.01 0.01 -0.01 -0.04 1.22 1.19 1ra5A1 LEU 130 H 0.03 0.33 -0.33 -0.55 8.37 7.85 1ra5A1 LEU 130 HA 0.03 -0.01 0.25 -0.75 4.35 3.87 1ra5A1 LEU 130 HB2 0.02 0.17 -0.15 -0.04 1.64 1.65 1ra5A1 LEU 130 HB3 0.02 -0.10 0.14 -0.04 1.64 1.65 1ra5A1 LEU 130 HG 0.02 0.12 -0.14 -0.04 1.64 1.59 1ra5A1 LEU 130 HD13 0.00 0.01 -0.08 -0.04 0.93 0.82 1ra5A1 LEU 130 HD23 0.01 -0.02 0.05 -0.04 0.89 0.89 1ra5A1 THR 131 H 0.04 0.04 -0.36 -0.55 8.28 7.45 1ra5A1 THR 131 HA 0.08 0.17 0.21 -0.75 4.39 4.09 1ra5A1 THR 131 HB 0.05 -0.03 0.01 -0.04 4.32 4.30 1ra5A1 THR 131 HG23 0.08 0.03 -0.38 -0.04 1.22 0.90 1ra5A1 ALA 132 H 0.08 0.11 -0.10 -0.55 8.40 7.95 1ra5A1 ALA 132 HA 0.06 0.10 0.38 -0.75 4.34 4.12 1ra5A1 ALA 132 HB3 0.15 0.03 0.05 -0.04 1.41 1.60 1ra5A1 LEU 133 H 0.05 0.08 -0.38 -0.55 8.37 7.58 1ra5A1 LEU 133 HA 0.01 0.03 0.34 -0.75 4.35 3.98 1ra5A1 LEU 133 HB2 0.02 -0.06 -0.03 -0.04 1.64 1.53 1ra5A1 LEU 133 HB3 0.02 0.12 0.05 -0.04 1.64 1.79 1ra5A1 LEU 133 HG 0.00 0.07 -0.32 -0.04 1.64 1.35 1ra5A1 LEU 133 HD13 -0.02 -0.01 -0.09 -0.04 0.93 0.77 1ra5A1 LEU 133 HD23 -0.01 0.03 -0.03 -0.04 0.89 0.84 1ra5A1 LYS 134 H 0.05 0.54 -0.11 -0.55 8.42 8.34 1ra5A1 LYS 134 HA 0.06 0.09 0.40 -0.75 4.32 4.11 1ra5A1 LYS 134 HB2 0.13 0.06 0.14 -0.04 1.87 2.16 1ra5A1 LYS 134 HB3 0.13 -0.04 0.03 -0.04 1.79 1.87 1ra5A1 LYS 134 HG2 0.04 0.00 0.03 -0.04 1.46 1.49 1ra5A1 LYS 134 HG3 0.04 0.11 0.09 -0.04 1.46 1.66 1ra5A1 LYS 134 HD2 0.03 -0.05 0.01 -0.04 1.69 1.63 1ra5A1 LYS 134 HD3 0.02 -0.00 -0.00 -0.04 1.68 1.66 1ra5A1 LYS 134 HE2 0.04 0.21 -0.15 -0.04 2.99 3.06 1ra5A1 LYS 134 HE3 0.07 -0.10 -0.02 -0.04 2.99 2.90 1ra5A1 ALA 135 H 0.04 0.40 -0.20 -0.55 8.40 8.09 1ra5A1 ALA 135 HA -0.26 0.04 0.48 -0.75 4.34 3.84 1ra5A1 ALA 135 HB3 -0.21 -0.01 0.13 -0.04 1.41 1.29 1ra5A1 MET 136 H -0.02 0.63 -0.09 -0.55 8.47 8.44 1ra5A1 MET 136 HA -0.07 -0.02 0.33 -0.75 4.52 4.01 1ra5A1 MET 136 HB2 -0.03 0.06 0.06 -0.04 2.15 2.20 1ra5A1 MET 136 HB3 -0.04 0.08 -0.02 -0.04 2.03 2.02 1ra5A1 MET 136 HG2 -0.07 -0.05 -0.13 -0.04 2.63 2.34 1ra5A1 MET 136 HG3 -0.09 0.03 -0.09 -0.04 2.56 2.38 1ra5A1 MET 136 HE3 -0.04 0.01 -0.25 -0.04 2.10 1.78 1ra5A1 LEU 137 H 0.00 0.54 -0.27 -0.55 8.37 8.09 1ra5A1 LEU 137 HA -0.02 0.05 0.41 -0.75 4.35 4.04 1ra5A1 LEU 137 HB2 0.02 0.08 0.12 -0.04 1.64 1.82 1ra5A1 LEU 137 HB3 0.01 0.02 0.03 -0.04 1.64 1.65 1ra5A1 LEU 137 HG -0.01 -0.04 -0.05 -0.04 1.64 1.50 1ra5A1 LEU 137 HD13 -0.00 -0.00 -0.13 -0.04 0.93 0.76 1ra5A1 LEU 137 HD23 -0.02 -0.00 -0.11 -0.04 0.89 0.71 1ra5A1 GLU 138 H 0.03 0.34 -0.28 -0.55 8.60 8.15 1ra5A1 GLU 138 HA 0.06 0.08 0.57 -0.75 4.29 4.25 1ra5A1 GLU 138 HB2 0.07 0.13 0.20 -0.04 2.09 2.45 1ra5A1 GLU 138 HB3 0.12 -0.06 0.03 -0.04 1.99 2.04 1ra5A1 GLU 138 HG2 0.10 -0.01 0.04 -0.04 2.34 2.42 1ra5A1 GLU 138 HG3 0.13 0.17 0.09 -0.04 2.34 2.69 1ra5A1 VAL 139 H -0.01 0.47 -0.01 -0.55 8.24 8.15 1ra5A1 VAL 139 HA 0.07 -0.00 0.39 -0.75 4.13 3.83 1ra5A1 VAL 139 HB -0.13 0.08 0.11 -0.04 2.12 2.14 1ra5A1 VAL 139 HG13 -0.56 -0.01 -0.17 -0.04 0.97 0.19 1ra5A1 VAL 139 HG23 -0.02 0.04 0.00 -0.04 0.95 0.94 1ra5A1 LYS 140 H -0.05 0.62 -0.25 -0.55 8.42 8.19 1ra5A1 LYS 140 HA -0.10 -0.03 0.34 -0.75 4.32 3.78 1ra5A1 LYS 140 HB2 -0.06 -0.05 0.05 -0.04 1.87 1.77 1ra5A1 LYS 140 HB3 -0.03 0.17 0.13 -0.04 1.79 2.02 1ra5A1 LYS 140 HG2 -0.03 -0.00 -0.21 -0.04 1.46 1.18 1ra5A1 LYS 140 HG3 -0.05 -0.03 0.10 -0.04 1.46 1.44 1ra5A1 LYS 140 HD2 -0.05 -0.08 0.01 -0.04 1.69 1.53 1ra5A1 LYS 140 HD3 -0.03 0.00 0.03 -0.04 1.68 1.64 1ra5A1 LYS 140 HE2 -0.02 -0.04 0.03 -0.04 2.99 2.91 1ra5A1 LYS 140 HE3 -0.04 0.12 0.10 -0.04 2.99 3.14 1ra5A1 GLN 141 H 0.02 0.33 -0.26 -0.55 8.47 8.02 1ra5A1 GLN 141 HA 0.02 0.05 0.51 -0.75 4.36 4.19 1ra5A1 GLN 141 HB2 0.06 0.11 0.21 -0.04 2.15 2.49 1ra5A1 GLN 141 HB3 0.05 -0.06 0.04 -0.04 2.02 2.00 1ra5A1 GLN 141 HG2 0.02 -0.03 0.07 -0.04 2.40 2.42 1ra5A1 GLN 141 HG3 0.02 0.13 0.12 -0.04 2.39 2.62 1ra5A1 GLN 141 HE21 0.02 -0.06 0.01 -0.04 6.97 6.91 1ra5A1 GLN 141 HE22 0.01 0.02 0.03 -0.04 7.69 7.71 1ra5A1 GLU 142 H 0.13 0.49 -0.05 -0.55 8.60 8.62 1ra5A1 GLU 142 HA 0.26 0.02 0.44 -0.75 4.29 4.26 1ra5A1 GLU 142 HB2 0.47 0.04 0.14 -0.04 2.09 2.70 1ra5A1 GLU 142 HB3 0.67 -0.06 0.02 -0.04 1.99 2.58 1ra5A1 GLU 142 HG2 0.22 -0.05 0.02 -0.04 2.34 2.49 1ra5A1 GLU 142 HG3 0.19 0.14 0.06 -0.04 2.34 2.70 1ra5A1 VAL 143 H 0.05 0.61 -0.13 -0.55 8.24 8.23 1ra5A1 VAL 143 HA 0.65 0.10 0.69 -0.75 4.13 4.81 1ra5A1 VAL 143 HB -0.80 -0.05 0.03 -0.04 2.12 1.26 1ra5A1 VAL 143 HG13 -0.17 0.07 -0.11 -0.04 0.97 0.72 1ra5A1 VAL 143 HG23 -0.22 -0.05 0.02 -0.04 0.95 0.65 1ra5A1 ALA 144 H 0.07 0.28 -0.38 -0.55 8.40 7.82 1ra5A1 ALA 144 HA -0.03 0.22 0.36 -0.75 4.34 4.14 1ra5A1 ALA 144 HB3 -0.03 0.02 0.13 -0.04 1.41 1.49 1ra5A1 PRO 145 HA -0.41 0.05 0.45 -0.51 4.44 4.02 1ra5A1 PRO 145 HB2 -2.72 0.02 -0.03 -0.04 2.28 -0.49 1ra5A1 PRO 145 HB3 -0.87 -0.03 0.08 -0.04 2.02 1.16 1ra5A1 PRO 145 HG2 -0.55 0.01 0.04 -0.04 2.03 1.48 1ra5A1 PRO 145 HG3 -0.34 -0.02 0.01 -0.04 2.03 1.64 1ra5A1 PRO 145 HD2 -0.14 0.18 -0.22 -0.04 3.68 3.46 1ra5A1 PRO 145 HD3 -0.08 0.15 -0.06 -0.04 3.65 3.61 1ra5A1 TRP 146 H 0.03 0.53 -0.24 -0.55 7.97 7.75 1ra5A1 TRP 146 HA 0.01 0.15 0.92 -0.75 4.62 4.94 1ra5A1 TRP 146 HB2 0.05 0.04 0.06 -0.04 3.23 3.34 1ra5A1 TRP 146 HB3 0.04 -0.04 0.01 -0.04 3.23 3.20 1ra5A1 TRP 146 HD1 0.05 0.00 -0.01 -0.04 7.22 7.22 1ra5A1 TRP 146 HE1 0.06 -0.02 -0.02 -0.04 10.20 10.17 1ra5A1 TRP 146 HE3 0.22 0.10 0.08 -0.04 7.59 7.95 1ra5A1 TRP 146 HZ2 0.05 -0.04 -0.01 -0.04 7.44 7.40 1ra5A1 TRP 146 HZ3 0.29 0.26 0.11 -0.04 7.13 7.75 1ra5A1 TRP 146 HH2 0.07 -0.05 0.02 -0.04 7.19 7.18 1ra5A1 ILE 147 H 0.11 0.56 0.10 -0.55 8.25 8.46 1ra5A1 ILE 147 HA -0.06 0.28 0.83 -0.75 4.18 4.48 1ra5A1 ILE 147 HB -0.02 -0.05 -0.10 -0.04 1.89 1.67 1ra5A1 ILE 147 HG12 0.02 0.13 -0.13 -0.04 1.49 1.47 1ra5A1 ILE 147 HG13 0.11 -0.03 -0.52 -0.04 1.21 0.73 1ra5A1 ILE 147 HG23 -0.06 -0.07 -0.60 -0.04 0.93 0.16 1ra5A1 ILE 147 HD13 -0.02 -0.05 -0.18 -0.04 0.88 0.59 1ra5A1 ASP 148 H -0.18 0.67 0.22 -0.55 8.40 8.58 1ra5A1 ASP 148 HA -0.04 0.13 0.73 -0.75 4.63 4.69 1ra5A1 ASP 148 HB2 -0.03 0.05 0.13 -0.04 2.71 2.82 1ra5A1 ASP 148 HB3 0.11 -0.08 0.25 -0.04 2.70 2.94 1ra5A1 LEU 149 H -0.05 0.28 0.07 -0.55 8.37 8.13 1ra5A1 LEU 149 HA -0.06 0.23 0.87 -0.75 4.35 4.64 1ra5A1 LEU 149 HB2 -0.11 0.01 -0.12 -0.04 1.64 1.37 1ra5A1 LEU 149 HB3 -0.09 0.01 0.09 -0.04 1.64 1.61 1ra5A1 LEU 149 HG -0.11 0.02 -0.39 -0.04 1.64 1.13 1ra5A1 LEU 149 HD13 -0.12 0.01 -0.16 -0.04 0.93 0.62 1ra5A1 LEU 149 HD23 -0.15 -0.03 -0.16 -0.04 0.89 0.51 1ra5A1 GLN 150 H -0.08 0.73 0.44 -0.55 8.47 9.02 1ra5A1 GLN 150 HA -0.07 0.17 0.83 -0.75 4.36 4.54 1ra5A1 GLN 150 HB2 -0.11 -0.07 0.13 -0.04 2.15 2.06 1ra5A1 GLN 150 HB3 -0.12 -0.03 -0.07 -0.04 2.02 1.76 1ra5A1 GLN 150 HG2 -0.05 0.05 -0.05 -0.04 2.40 2.31 1ra5A1 GLN 150 HG3 -0.04 0.02 -0.14 -0.04 2.39 2.19 1ra5A1 GLN 150 HE21 -0.07 0.47 0.06 -0.04 6.97 7.39 1ra5A1 GLN 150 HE22 -0.04 -0.06 -0.07 -0.04 7.69 7.48 1ra5A1 ILE 151 H -0.10 0.20 0.19 -0.55 8.25 7.99 1ra5A1 ILE 151 HA -0.16 0.29 1.05 -0.75 4.18 4.61 1ra5A1 ILE 151 HB -0.08 0.00 0.13 -0.04 1.89 1.90 1ra5A1 ILE 151 HG12 -0.07 0.01 -0.21 -0.04 1.49 1.18 1ra5A1 ILE 151 HG13 -0.10 -0.03 -0.18 -0.04 1.21 0.86 1ra5A1 ILE 151 HG23 -0.07 -0.03 -0.28 -0.04 0.93 0.51 1ra5A1 ILE 151 HD13 -0.08 -0.04 -0.49 -0.04 0.88 0.23 1ra5A1 VAL 152 H -0.26 0.75 0.30 -0.55 8.24 8.48 1ra5A1 VAL 152 HA -0.16 0.24 0.84 -0.75 4.13 4.29 1ra5A1 VAL 152 HB -0.51 -0.23 0.05 -0.04 2.12 1.39 1ra5A1 VAL 152 HG13 -0.08 0.00 -0.46 -0.04 0.97 0.39 1ra5A1 VAL 152 HG23 -0.67 0.04 -0.30 -0.04 0.95 -0.02 1ra5A1 ALA 153 H -0.06 0.81 0.24 -0.55 8.40 8.84 1ra5A1 ALA 153 HA -0.00 0.07 0.63 -0.75 4.34 4.28 1ra5A1 ALA 153 HB3 -0.04 0.01 0.14 -0.04 1.41 1.48 1ra5A1 PHE 154 H 0.14 0.70 0.26 -0.55 8.34 8.88 1ra5A1 PHE 154 HA -0.02 0.16 0.62 -0.75 4.62 4.63 1ra5A1 PHE 154 HB2 0.08 0.06 -0.13 -0.04 3.15 3.13 1ra5A1 PHE 154 HB3 -0.03 0.01 -0.16 -0.04 3.06 2.85 1ra5A1 PHE 154 HD2 -0.07 0.00 -0.19 -0.04 7.28 6.99 1ra5A1 PHE 154 HE2 -0.42 0.03 -0.13 -0.04 7.38 6.82 1ra5A1 PHE 154 HZ -0.73 0.03 -0.08 -0.04 7.32 6.49 1ra5A1 PRO 155 HA -0.27 0.01 0.39 -0.51 4.44 4.06 1ra5A1 PRO 155 HB2 -0.14 0.02 -0.22 -0.04 2.28 1.90 1ra5A1 PRO 155 HB3 -0.10 0.17 -0.11 -0.04 2.02 1.94 1ra5A1 PRO 155 HG2 -0.09 -0.20 -0.10 -0.04 2.03 1.60 1ra5A1 PRO 155 HG3 -0.03 0.20 -0.07 -0.04 2.03 2.09 1ra5A1 PRO 155 HD2 0.15 -0.02 -0.22 -0.04 3.68 3.54 1ra5A1 PRO 155 HD3 0.03 0.47 0.02 -0.04 3.65 4.13 1ra5A1 GLN 156 H -0.70 0.32 0.06 -0.55 8.47 7.61 1ra5A1 GLN 156 HA -1.33 0.04 0.14 -0.75 4.36 2.46 1ra5A1 GLN 156 HB2 -0.69 0.00 0.04 -0.04 2.15 1.46 1ra5A1 GLN 156 HB3 -0.26 -0.02 0.08 -0.04 2.02 1.77 1ra5A1 GLN 156 HG2 0.20 0.04 -0.06 -0.04 2.40 2.54 1ra5A1 GLN 156 HG3 -0.21 0.05 -0.27 -0.04 2.39 1.93 1ra5A1 GLN 156 HE21 -0.20 -0.02 -0.02 -0.04 6.97 6.68 1ra5A1 GLN 156 HE22 -0.49 0.02 0.11 -0.04 7.69 7.29 1ra5A1 GLU 157 H -0.35 0.05 -0.35 -0.55 8.60 7.41 1ra5A1 GLU 157 HA 0.14 0.23 0.80 -0.75 4.29 4.70 1ra5A1 GLU 157 HB2 -0.40 -0.00 0.02 -0.04 2.09 1.66 1ra5A1 GLU 157 HB3 0.22 0.06 0.11 -0.04 1.99 2.35 1ra5A1 GLU 157 HG2 0.07 0.06 -0.15 -0.04 2.34 2.29 1ra5A1 GLU 157 HG3 -0.14 -0.13 -0.13 -0.04 2.34 1.90 1ra5A1 GLY 158 H -0.14 0.54 -0.40 -0.55 8.43 7.88 1ra5A1 GLY 158 HA2 -0.03 -0.04 0.25 -0.51 4.01 3.69 1ra5A1 GLY 158 HA3 -0.01 0.11 0.62 -0.51 4.01 4.21 1ra5A1 ILE 159 H -0.06 0.05 0.12 -0.55 8.25 7.81 1ra5A1 ILE 159 HA -0.03 0.22 0.62 -0.75 4.18 4.23 1ra5A1 ILE 159 HB -0.04 -0.10 0.17 -0.04 1.89 1.88 1ra5A1 ILE 159 HG12 -0.04 -0.15 -0.02 -0.04 1.49 1.24 1ra5A1 ILE 159 HG13 -0.01 0.13 0.06 -0.04 1.21 1.34 1ra5A1 ILE 159 HG23 -0.03 0.03 -0.15 -0.04 0.93 0.74 1ra5A1 ILE 159 HD13 -0.03 0.06 -0.08 -0.04 0.88 0.79 1ra5A1 LEU 160 H -0.12 0.02 0.13 -0.55 8.37 7.85 1ra5A1 LEU 160 HA -0.20 0.21 0.70 -0.75 4.35 4.31 1ra5A1 LEU 160 HB2 -0.42 -0.08 0.10 -0.04 1.64 1.19 1ra5A1 LEU 160 HB3 -0.80 0.07 0.11 -0.04 1.64 0.97 1ra5A1 LEU 160 HG -0.13 -0.07 0.01 -0.04 1.64 1.41 1ra5A1 LEU 160 HD13 -0.18 0.01 0.02 -0.04 0.93 0.75 1ra5A1 LEU 160 HD23 -0.14 0.04 -0.08 -0.04 0.89 0.67 1ra5A1 SER 161 H -0.18 -0.06 -0.23 -0.55 8.46 7.44 1ra5A1 SER 161 HA -0.45 0.21 0.70 -0.75 4.49 4.19 1ra5A1 SER 161 HB2 -0.41 0.20 0.09 -0.04 3.95 3.79 1ra5A1 SER 161 HB3 -1.78 0.12 0.20 -0.04 3.93 2.42 1ra5A1 TYR 162 H -0.03 0.13 -0.54 -0.55 8.29 7.30 1ra5A1 TYR 162 HA -0.05 0.23 0.77 -0.75 4.56 4.76 1ra5A1 TYR 162 HB2 -0.05 0.13 -0.34 -0.04 3.06 2.76 1ra5A1 TYR 162 HB3 -0.06 0.04 -0.14 -0.04 2.98 2.77 1ra5A1 TYR 162 HD2 -0.01 0.02 -0.15 -0.04 7.15 6.97 1ra5A1 TYR 162 HE2 -0.00 -0.02 -0.11 -0.04 6.85 6.68 1ra5A1 PRO 163 HA -0.13 -0.01 0.43 -0.51 4.44 4.23 1ra5A1 PRO 163 HB2 -0.32 0.02 0.07 -0.04 2.28 2.01 1ra5A1 PRO 163 HB3 -0.16 0.05 0.07 -0.04 2.02 1.94 1ra5A1 PRO 163 HG2 -0.30 0.06 0.07 -0.04 2.03 1.82 1ra5A1 PRO 163 HG3 -0.18 0.06 0.05 -0.04 2.03 1.91 1ra5A1 PRO 163 HD2 -1.59 0.09 0.14 -0.04 3.68 2.28 1ra5A1 PRO 163 HD3 -0.42 0.20 0.19 -0.04 3.65 3.58 1ra5A1 ASN 164 H -0.05 0.15 0.22 -0.55 8.53 8.30 1ra5A1 ASN 164 HA -0.01 -0.02 0.37 -0.75 4.76 4.35 1ra5A1 ASN 164 HB2 0.01 0.23 -0.05 -0.04 2.88 3.03 1ra5A1 ASN 164 HB3 0.01 -0.06 0.19 -0.04 2.79 2.89 1ra5A1 ASN 164 HD21 -0.03 0.03 -0.06 -0.04 7.03 6.94 1ra5A1 ASN 164 HD22 -0.02 0.05 -0.14 -0.04 7.74 7.59 1ra5A1 GLY 165 H 0.04 0.50 -0.27 -0.55 8.43 8.16 1ra5A1 GLY 165 HA2 0.13 0.04 0.25 -0.51 4.01 3.92 1ra5A1 GLY 165 HA3 0.07 0.23 0.36 -0.51 4.01 4.15 1ra5A1 GLU 166 H -0.01 0.14 -0.08 -0.55 8.60 8.11 1ra5A1 GLU 166 HA -0.00 0.08 0.46 -0.75 4.29 4.07 1ra5A1 GLU 166 HB2 -0.02 -0.01 0.05 -0.04 2.09 2.07 1ra5A1 GLU 166 HB3 -0.00 -0.00 0.02 -0.04 1.99 1.96 1ra5A1 GLU 166 HG2 0.02 0.04 -0.10 -0.04 2.34 2.25 1ra5A1 GLU 166 HG3 0.01 -0.00 0.02 -0.04 2.34 2.33 1ra5A1 ALA 167 H 0.01 0.05 -0.20 -0.55 8.40 7.71 1ra5A1 ALA 167 HA 0.01 0.08 0.45 -0.75 4.34 4.14 1ra5A1 ALA 167 HB3 0.01 0.03 0.09 -0.04 1.41 1.50 1ra5A1 LEU 168 H 0.02 0.61 -0.11 -0.55 8.37 8.35 1ra5A1 LEU 168 HA 0.00 0.04 0.45 -0.75 4.35 4.10 1ra5A1 LEU 168 HB2 0.04 0.07 0.12 -0.04 1.64 1.82 1ra5A1 LEU 168 HB3 0.01 0.09 0.04 -0.04 1.64 1.74 1ra5A1 LEU 168 HG 0.05 0.03 0.03 -0.04 1.64 1.71 1ra5A1 LEU 168 HD13 0.15 -0.05 -0.18 -0.04 0.93 0.80 1ra5A1 LEU 168 HD23 0.03 0.01 -0.01 -0.04 0.89 0.87 1ra5A1 LEU 169 H -0.01 0.45 -0.18 -0.55 8.37 8.09 1ra5A1 LEU 169 HA -0.04 -0.02 0.41 -0.75 4.35 3.94 1ra5A1 LEU 169 HB2 -0.03 -0.02 0.11 -0.04 1.64 1.66 1ra5A1 LEU 169 HB3 -0.02 0.11 0.20 -0.04 1.64 1.89 1ra5A1 LEU 169 HG -0.03 0.04 -0.13 -0.04 1.64 1.48 1ra5A1 LEU 169 HD13 -0.03 -0.05 0.07 -0.04 0.93 0.88 1ra5A1 LEU 169 HD23 -0.01 -0.02 0.02 -0.04 0.89 0.84 1ra5A1 GLU 170 H -0.02 0.50 -0.11 -0.55 8.60 8.42 1ra5A1 GLU 170 HA -0.13 0.07 0.48 -0.75 4.29 3.96 1ra5A1 GLU 170 HB2 0.02 -0.01 0.12 -0.04 2.09 2.18 1ra5A1 GLU 170 HB3 0.01 0.06 0.15 -0.04 1.99 2.16 1ra5A1 GLU 170 HG2 0.03 0.01 -0.14 -0.04 2.34 2.20 1ra5A1 GLU 170 HG3 -0.01 0.02 0.07 -0.04 2.34 2.37 1ra5A1 GLU 171 H -0.03 0.53 -0.14 -0.55 8.60 8.42 1ra5A1 GLU 171 HA -0.04 0.02 0.41 -0.75 4.29 3.93 1ra5A1 GLU 171 HB2 -0.01 0.03 0.12 -0.04 2.09 2.19 1ra5A1 GLU 171 HB3 -0.02 0.08 0.17 -0.04 1.99 2.18 1ra5A1 GLU 171 HG2 -0.01 -0.00 -0.16 -0.04 2.34 2.12 1ra5A1 GLU 171 HG3 -0.01 -0.01 0.03 -0.04 2.34 2.31 1ra5A1 ALA 172 H -0.06 0.54 -0.22 -0.55 8.40 8.12 1ra5A1 ALA 172 HA -0.05 0.00 0.38 -0.75 4.34 3.92 1ra5A1 ALA 172 HB3 -0.05 0.02 0.11 -0.04 1.41 1.45 1ra5A1 LEU 173 H -0.17 0.37 -0.23 -0.55 8.37 7.80 1ra5A1 LEU 173 HA -0.18 0.08 0.54 -0.75 4.35 4.04 1ra5A1 LEU 173 HB2 -0.65 0.09 0.15 -0.04 1.64 1.18 1ra5A1 LEU 173 HB3 -0.58 0.07 0.00 -0.04 1.64 1.09 1ra5A1 LEU 173 HG -0.17 0.15 0.07 -0.04 1.64 1.65 1ra5A1 LEU 173 HD13 -0.14 -0.02 -0.09 -0.04 0.93 0.64 1ra5A1 LEU 173 HD23 -0.12 -0.02 -0.17 -0.04 0.89 0.55 1ra5A1 ARG 174 H -0.23 0.50 -0.07 -0.55 8.46 8.11 1ra5A1 ARG 174 HA -0.08 0.07 0.45 -0.75 4.34 4.02 1ra5A1 ARG 174 HB2 -0.06 0.05 0.18 -0.04 1.90 2.03 1ra5A1 ARG 174 HB3 -0.00 -0.06 0.06 -0.04 1.80 1.76 1ra5A1 ARG 174 HG2 0.11 0.01 0.03 -0.04 1.67 1.78 1ra5A1 ARG 174 HG3 -0.16 0.14 0.04 -0.04 1.67 1.66 1ra5A1 ARG 174 HD2 0.07 -0.02 -0.00 -0.04 3.22 3.23 1ra5A1 ARG 174 HD3 0.17 -0.03 -0.03 -0.04 3.22 3.28 1ra5A1 LEU 175 H -0.07 0.31 -0.38 -0.55 8.37 7.68 1ra5A1 LEU 175 HA -0.02 0.07 0.62 -0.75 4.35 4.27 1ra5A1 LEU 175 HB2 -0.03 0.04 0.07 -0.04 1.64 1.68 1ra5A1 LEU 175 HB3 -0.01 -0.07 0.06 -0.04 1.64 1.58 1ra5A1 LEU 175 HG -0.02 0.09 -0.03 -0.04 1.64 1.64 1ra5A1 LEU 175 HD13 -0.01 -0.05 -0.10 -0.04 0.93 0.74 1ra5A1 LEU 175 HD23 0.00 -0.01 -0.00 -0.04 0.89 0.84 1ra5A1 GLY 176 H -0.07 0.34 -0.42 -0.55 8.43 7.73 1ra5A1 GLY 176 HA2 -0.03 0.08 0.22 -0.51 4.01 3.77 1ra5A1 GLY 176 HA3 -0.03 0.13 0.89 -0.51 4.01 4.49 1ra5A1 ALA 177 H -0.07 0.40 0.17 -0.55 8.40 8.35 1ra5A1 ALA 177 HA -0.06 -0.04 0.46 -0.75 4.34 3.94 1ra5A1 ALA 177 HB3 -0.08 -0.04 -0.08 -0.04 1.41 1.17 1ra5A1 ASP 178 H -0.08 0.13 0.38 -0.55 8.40 8.28 1ra5A1 ASP 178 HA -0.05 0.22 0.54 -0.75 4.63 4.58 1ra5A1 ASP 178 HB2 -0.09 -0.12 0.12 -0.04 2.71 2.59 1ra5A1 ASP 178 HB3 -0.06 0.04 0.13 -0.04 2.70 2.77 1ra5A1 VAL 179 H -0.10 0.30 0.12 -0.55 8.24 8.02 1ra5A1 VAL 179 HA -0.09 0.33 0.89 -0.75 4.13 4.51 1ra5A1 VAL 179 HB -0.17 -0.20 -0.16 -0.04 2.12 1.55 1ra5A1 VAL 179 HG13 -0.13 0.00 -0.48 -0.04 0.97 0.32 1ra5A1 VAL 179 HG23 -0.13 0.02 -0.37 -0.04 0.95 0.42 1ra5A1 VAL 180 H -0.09 0.84 0.28 -0.55 8.24 8.72 1ra5A1 VAL 180 HA -0.05 0.07 0.84 -0.75 4.13 4.23 1ra5A1 VAL 180 HB -0.10 -0.06 0.12 -0.04 2.12 2.05 1ra5A1 VAL 180 HG13 -0.03 0.02 0.03 -0.04 0.97 0.95 1ra5A1 VAL 180 HG23 -0.06 0.07 -0.08 -0.04 0.95 0.85 1ra5A1 GLY 181 H 0.02 0.48 0.29 -0.55 8.43 8.67 1ra5A1 GLY 181 HA2 0.07 0.34 0.83 -0.51 4.01 4.74 1ra5A1 GLY 181 HA3 0.18 -0.06 0.31 -0.51 4.01 3.93 1ra5A1 ALA 182 H 0.21 0.31 0.35 -0.55 8.40 8.73 1ra5A1 ALA 182 HA 0.05 0.08 0.46 -0.75 4.34 4.18 1ra5A1 ALA 182 HB3 0.06 0.02 -0.06 -0.04 1.41 1.38 1ra5A1 ILE 183 H 0.00 0.09 0.00 -0.55 8.25 7.80 1ra5A1 ILE 183 HA 0.12 0.40 0.70 -0.75 4.18 4.65 1ra5A1 ILE 183 HB 0.15 0.09 -0.21 -0.04 1.89 1.87 1ra5A1 ILE 183 HG12 -0.38 -0.22 0.03 -0.04 1.49 0.88 1ra5A1 ILE 183 HG13 -0.03 0.05 0.07 -0.04 1.21 1.25 1ra5A1 ILE 183 HG23 -0.09 0.02 -0.05 -0.04 0.93 0.76 1ra5A1 ILE 183 HD13 -0.19 0.06 -0.01 -0.04 0.88 0.70 1ra5A1 PRO 184 HA -0.28 0.04 0.46 -0.51 4.44 4.15 1ra5A1 PRO 184 HB2 -1.86 -0.01 -0.00 -0.04 2.28 0.37 1ra5A1 PRO 184 HB3 -0.38 0.25 0.15 -0.04 2.02 2.00 1ra5A1 PRO 184 HG2 0.06 -0.17 0.11 -0.04 2.03 1.99 1ra5A1 PRO 184 HG3 0.05 0.12 -0.00 -0.04 2.03 2.15 1ra5A1 PRO 184 HD2 0.14 0.44 0.04 -0.04 3.68 4.26 1ra5A1 PRO 184 HD3 0.02 0.12 -0.01 -0.04 3.65 3.74 1ra5A1 HIS 185 H 0.05 0.08 -0.13 -0.55 8.41 7.86 1ra5A1 HIS 185 HA 0.28 0.11 0.42 -0.75 4.63 4.69 1ra5A1 HIS 185 HB2 0.30 0.11 0.01 -0.04 3.26 3.64 1ra5A1 HIS 185 HB3 0.40 -0.14 0.07 -0.04 3.20 3.48 1ra5A1 HIS 185 HD2 0.27 0.13 -0.27 -0.04 6.97 7.05 1ra5A1 HIS 185 HE1 0.18 0.26 -0.28 -0.04 7.75 7.86 1ra5A1 PHE 186 H -0.21 0.37 -0.36 -0.55 8.34 7.59 1ra5A1 PHE 186 HA 0.09 0.18 0.74 -0.75 4.62 4.88 1ra5A1 PHE 186 HB2 -0.19 -0.11 -0.02 -0.04 3.15 2.79 1ra5A1 PHE 186 HB3 -0.14 0.04 -0.04 -0.04 3.06 2.88 1ra5A1 PHE 186 HD2 0.13 -0.06 -0.16 -0.04 7.28 7.16 1ra5A1 PHE 186 HE2 0.22 -0.03 0.01 -0.04 7.38 7.54 1ra5A1 PHE 186 HZ 0.18 -0.00 -0.01 -0.04 7.32 7.44 1ra5A1 GLU 187 H -0.03 0.18 -0.19 -0.55 8.60 8.01 1ra5A1 GLU 187 HA -0.09 0.02 0.44 -0.75 4.29 3.90 1ra5A1 GLU 187 HB2 0.01 0.18 0.03 -0.04 2.09 2.28 1ra5A1 GLU 187 HB3 0.14 -0.16 0.01 -0.04 1.99 1.93 1ra5A1 GLU 187 HG2 -0.07 0.10 0.01 -0.04 2.34 2.34 1ra5A1 GLU 187 HG3 -0.05 0.04 -0.14 -0.04 2.34 2.16 1ra5A1 PHE 188 H 0.01 0.05 0.13 -0.55 8.34 7.98 1ra5A1 PHE 188 HA -0.08 0.18 0.31 -0.75 4.62 4.27 1ra5A1 PHE 188 HB2 -0.05 -0.11 0.09 -0.04 3.15 3.03 1ra5A1 PHE 188 HB3 -0.10 0.03 0.02 -0.04 3.06 2.97 1ra5A1 PHE 188 HD2 0.04 0.01 0.01 -0.04 7.28 7.30 1ra5A1 PHE 188 HE2 -0.00 0.02 0.04 -0.04 7.38 7.39 1ra5A1 PHE 188 HZ 0.02 0.04 0.07 -0.04 7.32 7.42 1ra5A1 THR 189 H 0.04 -0.01 -0.19 -0.55 8.28 7.57 1ra5A1 THR 189 HA 0.01 0.36 0.91 -0.75 4.39 4.92 1ra5A1 THR 189 HB -0.08 -0.03 0.13 -0.04 4.32 4.29 1ra5A1 THR 189 HG23 -0.22 0.06 -0.19 -0.04 1.22 0.83 1ra5A1 ARG 190 H 0.07 0.27 0.14 -0.55 8.46 8.39 1ra5A1 ARG 190 HA 0.44 0.10 0.39 -0.75 4.34 4.52 1ra5A1 ARG 190 HB2 0.10 0.09 0.13 -0.04 1.90 2.18 1ra5A1 ARG 190 HB3 0.08 0.02 0.09 -0.04 1.80 1.94 1ra5A1 ARG 190 HG2 0.15 -0.04 -0.08 -0.04 1.67 1.66 1ra5A1 ARG 190 HG3 0.02 -0.02 0.04 -0.04 1.67 1.67 1ra5A1 ARG 190 HD2 -0.02 0.04 0.01 -0.04 3.22 3.22 1ra5A1 ARG 190 HD3 0.01 0.02 -0.03 -0.04 3.22 3.18 1ra5A1 GLU 191 H 0.06 0.12 -0.15 -0.55 8.60 8.09 1ra5A1 GLU 191 HA 0.14 0.12 0.45 -0.75 4.29 4.25 1ra5A1 GLU 191 HB2 0.03 -0.03 0.05 -0.04 2.09 2.11 1ra5A1 GLU 191 HB3 0.11 0.08 -0.02 -0.04 1.99 2.13 1ra5A1 GLU 191 HG2 0.04 0.09 0.01 -0.04 2.34 2.44 1ra5A1 GLU 191 HG3 0.06 0.05 0.02 -0.04 2.34 2.43 1ra5A1 TYR 192 H 0.12 0.07 -0.25 -0.55 8.29 7.68 1ra5A1 TYR 192 HA 0.04 0.11 0.44 -0.75 4.56 4.39 1ra5A1 TYR 192 HB2 0.03 -0.00 0.09 -0.04 3.06 3.15 1ra5A1 TYR 192 HB3 -0.02 -0.09 -0.01 -0.04 2.98 2.82 1ra5A1 TYR 192 HD2 -0.01 -0.11 -0.06 -0.04 7.15 6.93 1ra5A1 TYR 192 HE2 0.12 0.08 -0.04 -0.04 6.85 6.97 1ra5A1 GLY 193 H 0.16 0.50 -0.24 -0.55 8.43 8.30 1ra5A1 GLY 193 HA2 -0.17 -0.07 0.51 -0.51 4.01 3.78 1ra5A1 GLY 193 HA3 -0.35 0.11 0.35 -0.51 4.01 3.60 1ra5A1 VAL 194 H 0.27 0.56 -0.03 -0.55 8.24 8.49 1ra5A1 VAL 194 HA 0.24 0.01 0.46 -0.75 4.13 4.08 1ra5A1 VAL 194 HB 0.21 0.07 0.17 -0.04 2.12 2.53 1ra5A1 VAL 194 HG13 0.23 0.01 -0.08 -0.04 0.97 1.08 1ra5A1 VAL 194 HG23 0.29 0.02 0.04 -0.04 0.95 1.26 1ra5A1 GLU 195 H 0.17 0.61 -0.05 -0.55 8.60 8.79 1ra5A1 GLU 195 HA 0.22 0.05 0.40 -0.75 4.29 4.20 1ra5A1 GLU 195 HB2 0.12 0.06 0.13 -0.04 2.09 2.35 1ra5A1 GLU 195 HB3 0.10 -0.01 0.15 -0.04 1.99 2.18 1ra5A1 GLU 195 HG2 0.04 -0.04 -0.12 -0.04 2.34 2.18 1ra5A1 GLU 195 HG3 0.04 0.02 0.05 -0.04 2.34 2.42 1ra5A1 SER 196 H 0.07 0.60 -0.24 -0.55 8.46 8.35 1ra5A1 SER 196 HA 0.03 0.00 0.40 -0.75 4.49 4.17 1ra5A1 SER 196 HB2 -0.01 -0.13 0.14 -0.04 3.95 3.91 1ra5A1 SER 196 HB3 -0.01 0.07 0.20 -0.04 3.93 4.15 1ra5A1 LEU 197 H 0.09 0.41 -0.33 -0.55 8.37 8.00 1ra5A1 LEU 197 HA 0.15 0.03 0.48 -0.75 4.35 4.25 1ra5A1 LEU 197 HB2 0.04 0.18 0.15 -0.04 1.64 1.96 1ra5A1 LEU 197 HB3 0.11 0.02 -0.04 -0.04 1.64 1.68 1ra5A1 LEU 197 HG 0.06 0.14 0.08 -0.04 1.64 1.88 1ra5A1 LEU 197 HD13 0.19 -0.05 -0.03 -0.04 0.93 1.00 1ra5A1 LEU 197 HD23 0.14 -0.02 -0.07 -0.04 0.89 0.90 1ra5A1 HIS 198 H 0.16 0.36 -0.06 -0.55 8.41 8.33 1ra5A1 HIS 198 HA 0.08 0.07 0.46 -0.75 4.63 4.48 1ra5A1 HIS 198 HB2 0.05 0.10 0.19 -0.04 3.26 3.56 1ra5A1 HIS 198 HB3 0.04 0.01 0.02 -0.04 3.20 3.22 1ra5A1 HIS 198 HD2 -0.02 0.04 0.02 -0.04 6.97 6.96 1ra5A1 HIS 198 HE1 0.00 -0.05 -0.04 -0.04 7.75 7.62 1ra5A1 LYS 199 H 0.15 0.44 -0.20 -0.55 8.42 8.26 1ra5A1 LYS 199 HA 0.10 0.05 0.39 -0.75 4.32 4.10 1ra5A1 LYS 199 HB2 0.06 0.05 0.14 -0.04 1.87 2.08 1ra5A1 LYS 199 HB3 0.05 -0.02 0.01 -0.04 1.79 1.79 1ra5A1 LYS 199 HG2 0.05 0.01 0.00 -0.04 1.46 1.48 1ra5A1 LYS 199 HG3 0.07 0.09 0.03 -0.04 1.46 1.61 1ra5A1 LYS 199 HD2 0.00 -0.08 -0.08 -0.04 1.69 1.49 1ra5A1 LYS 199 HD3 0.00 -0.03 -0.03 -0.04 1.68 1.58 1ra5A1 LYS 199 HE2 0.01 0.01 -0.05 -0.04 2.99 2.91 1ra5A1 LYS 199 HE3 -0.04 -0.06 -0.05 -0.04 2.99 2.80 1ra5A1 THR 200 H 0.11 0.42 -0.16 -0.55 8.28 8.11 1ra5A1 THR 200 HA 0.02 0.03 0.43 -0.75 4.39 4.12 1ra5A1 THR 200 HB 0.12 0.06 0.16 -0.04 4.32 4.62 1ra5A1 THR 200 HG23 -0.10 -0.01 -0.24 -0.04 1.22 0.82 1ra5A1 PHE 201 H 0.34 0.57 -0.10 -0.55 8.34 8.60 1ra5A1 PHE 201 HA 0.02 0.08 0.41 -0.75 4.62 4.38 1ra5A1 PHE 201 HB2 0.01 0.07 0.14 -0.04 3.15 3.33 1ra5A1 PHE 201 HB3 0.03 0.02 -0.06 -0.04 3.06 3.02 1ra5A1 PHE 201 HD2 0.00 0.15 -0.04 -0.04 7.28 7.35 1ra5A1 PHE 201 HE2 0.00 -0.06 -0.13 -0.04 7.38 7.15 1ra5A1 PHE 201 HZ -0.01 0.07 -0.03 -0.04 7.32 7.31 1ra5A1 ALA 202 H 0.18 0.49 -0.18 -0.55 8.40 8.35 1ra5A1 ALA 202 HA 0.11 0.04 0.42 -0.75 4.34 4.16 1ra5A1 ALA 202 HB3 0.10 0.01 0.09 -0.04 1.41 1.56 1ra5A1 LEU 203 H 0.08 0.51 -0.18 -0.55 8.37 8.24 1ra5A1 LEU 203 HA 0.16 0.00 0.46 -0.75 4.35 4.22 1ra5A1 LEU 203 HB2 0.05 0.12 0.17 -0.04 1.64 1.93 1ra5A1 LEU 203 HB3 0.09 -0.00 -0.02 -0.04 1.64 1.66 1ra5A1 LEU 203 HG 0.08 0.03 0.06 -0.04 1.64 1.77 1ra5A1 LEU 203 HD13 0.02 -0.03 -0.06 -0.04 0.93 0.83 1ra5A1 LEU 203 HD23 0.16 -0.01 0.01 -0.04 0.89 1.02 1ra5A1 ALA 204 H 0.01 0.49 -0.13 -0.55 8.40 8.22 1ra5A1 ALA 204 HA 0.02 0.01 0.41 -0.75 4.34 4.03 1ra5A1 ALA 204 HB3 -0.12 0.08 0.03 -0.04 1.41 1.36 1ra5A1 GLN 205 H 0.05 0.45 -0.20 -0.55 8.47 8.22 1ra5A1 GLN 205 HA 0.02 0.11 0.59 -0.75 4.36 4.32 1ra5A1 GLN 205 HB2 0.06 0.03 0.15 -0.04 2.15 2.34 1ra5A1 GLN 205 HB3 0.04 -0.04 0.04 -0.04 2.02 2.01 1ra5A1 GLN 205 HG2 0.11 0.10 0.03 -0.04 2.40 2.60 1ra5A1 GLN 205 HG3 0.11 -0.08 -0.01 -0.04 2.39 2.37 1ra5A1 GLN 205 HE21 0.04 0.10 0.00 -0.04 6.97 7.07 1ra5A1 GLN 205 HE22 0.07 -0.07 0.01 -0.04 7.69 7.66 1ra5A1 LYS 206 H 0.03 0.47 -0.09 -0.55 8.42 8.27 1ra5A1 LYS 206 HA -0.10 0.00 0.44 -0.75 4.32 3.90 1ra5A1 LYS 206 HB2 -0.04 -0.02 0.13 -0.04 1.87 1.89 1ra5A1 LYS 206 HB3 -0.03 0.06 0.19 -0.04 1.79 1.98 1ra5A1 LYS 206 HG2 -0.81 0.05 -0.16 -0.04 1.46 0.49 1ra5A1 LYS 206 HG3 -0.24 -0.04 0.05 -0.04 1.46 1.19 1ra5A1 LYS 206 HD2 -0.05 -0.05 -0.01 -0.04 1.69 1.54 1ra5A1 LYS 206 HD3 0.02 -0.02 -0.02 -0.04 1.68 1.63 1ra5A1 LYS 206 HE2 -0.24 0.04 -0.03 -0.04 2.99 2.71 1ra5A1 LYS 206 HE3 -0.12 -0.01 -0.01 -0.04 2.99 2.80 1ra5A1 TYR 207 H 0.12 0.44 -0.19 -0.55 8.29 8.11 1ra5A1 TYR 207 HA -0.01 0.15 0.77 -0.75 4.56 4.72 1ra5A1 TYR 207 HB2 -0.02 0.06 0.00 -0.04 3.06 3.06 1ra5A1 TYR 207 HB3 -0.02 0.05 0.03 -0.04 2.98 2.99 1ra5A1 TYR 207 HD2 -0.01 0.14 0.01 -0.04 7.15 7.25 1ra5A1 TYR 207 HE2 -0.00 -0.06 -0.03 -0.04 6.85 6.71 1ra5A1 ASP 208 H 0.03 0.18 -0.36 -0.55 8.40 7.70 1ra5A1 ASP 208 HA 0.01 0.05 0.39 -0.75 4.63 4.33 1ra5A1 ASP 208 HB2 0.00 -0.04 -0.06 -0.04 2.71 2.57 1ra5A1 ASP 208 HB3 0.02 0.12 0.21 -0.04 2.70 3.01 1ra5A1 ARG 209 H 0.02 0.39 0.19 -0.55 8.46 8.50 1ra5A1 ARG 209 HA -0.02 0.23 0.96 -0.75 4.34 4.76 1ra5A1 ARG 209 HB2 -0.01 -0.16 -0.03 -0.04 1.90 1.66 1ra5A1 ARG 209 HB3 -0.04 0.09 -0.01 -0.04 1.80 1.80 1ra5A1 ARG 209 HG2 0.10 -0.07 -0.57 -0.04 1.67 1.08 1ra5A1 ARG 209 HG3 -0.01 -0.11 -0.17 -0.04 1.67 1.34 1ra5A1 ARG 209 HD2 -0.03 0.10 0.05 -0.04 3.22 3.29 1ra5A1 ARG 209 HD3 -0.00 0.09 0.05 -0.04 3.22 3.31 1ra5A1 LEU 210 H -0.06 0.43 0.35 -0.55 8.37 8.53 1ra5A1 LEU 210 HA -0.08 0.19 0.71 -0.75 4.35 4.41 1ra5A1 LEU 210 HB2 -0.09 -0.15 0.03 -0.04 1.64 1.39 1ra5A1 LEU 210 HB3 -0.09 0.13 0.16 -0.04 1.64 1.80 1ra5A1 LEU 210 HG -0.06 0.02 0.09 -0.04 1.64 1.64 1ra5A1 LEU 210 HD13 -0.08 0.00 -0.08 -0.04 0.93 0.73 1ra5A1 LEU 210 HD23 -0.06 0.01 -0.02 -0.04 0.89 0.79 1ra5A1 ILE 211 H -0.13 0.81 0.43 -0.55 8.25 8.81 1ra5A1 ILE 211 HA -0.15 0.18 1.01 -0.75 4.18 4.46 1ra5A1 ILE 211 HB -0.29 0.01 0.12 -0.04 1.89 1.69 1ra5A1 ILE 211 HG12 -0.28 0.13 -0.37 -0.04 1.49 0.93 1ra5A1 ILE 211 HG13 -0.79 -0.08 -0.13 -0.04 1.21 0.17 1ra5A1 ILE 211 HG23 -0.27 -0.03 -0.16 -0.04 0.93 0.42 1ra5A1 ILE 211 HD13 -0.23 -0.01 -0.03 -0.04 0.88 0.57 1ra5A1 ASP 212 H -0.07 0.63 0.10 -0.55 8.40 8.51 1ra5A1 ASP 212 HA -0.07 0.23 0.71 -0.75 4.63 4.75 1ra5A1 ASP 212 HB2 -0.12 0.17 -0.24 -0.04 2.71 2.48 1ra5A1 ASP 212 HB3 -0.09 -0.10 -0.05 -0.04 2.70 2.42 1ra5A1 VAL 213 H -0.01 0.65 0.23 -0.55 8.24 8.56 1ra5A1 VAL 213 HA 0.12 0.03 0.82 -0.75 4.13 4.35 1ra5A1 VAL 213 HB 0.08 0.00 0.13 -0.04 2.12 2.28 1ra5A1 VAL 213 HG13 0.15 -0.06 -0.44 -0.04 0.97 0.58 1ra5A1 VAL 213 HG23 0.06 0.03 -0.10 -0.04 0.95 0.90 1ra5A1 HIS 214 H 0.31 0.58 0.31 -0.55 8.41 9.07 1ra5A1 HIS 214 HA 0.13 0.07 0.58 -0.75 4.63 4.65 1ra5A1 HIS 214 HB2 0.24 0.16 0.33 -0.04 3.26 3.95 1ra5A1 HIS 214 HB3 0.26 -0.10 0.06 -0.04 3.20 3.38 1ra5A1 HIS 214 HD2 -0.03 -0.03 -0.07 -0.04 6.97 6.80 1ra5A1 HIS 214 HE1 -2.23 0.03 -0.12 -0.04 7.75 5.39 1ra5A1 CYS 215 H 0.14 0.78 0.22 -0.55 8.50 9.10 1ra5A1 CYS 215 HA 0.32 0.01 0.77 -0.75 4.58 4.93 1ra5A1 CYS 215 HB2 0.14 0.12 -0.13 -0.04 2.97 3.06 1ra5A1 CYS 215 HB3 0.15 0.07 0.07 -0.04 2.97 3.22 1ra5A1 ASP 216 H 0.41 0.09 0.13 -0.55 8.40 8.48 1ra5A1 ASP 216 HA 0.07 0.04 0.30 -0.75 4.63 4.28 1ra5A1 ASP 216 HB2 0.13 0.13 0.09 -0.04 2.71 3.01 1ra5A1 ASP 216 HB3 0.13 0.12 0.22 -0.04 2.70 3.13 1ra5A1 GLU 217 H -1.27 0.12 -0.30 -0.55 8.60 6.61 1ra5A1 GLU 217 HA -0.21 0.02 0.59 -0.75 4.29 3.94 1ra5A1 GLU 217 HB2 -0.25 -0.00 -0.08 -0.04 2.09 1.72 1ra5A1 GLU 217 HB3 -0.21 0.02 0.08 -0.04 1.99 1.84 1ra5A1 GLU 217 HG2 -0.35 0.03 -0.10 -0.04 2.34 1.88 1ra5A1 GLU 217 HG3 -0.72 0.00 -0.03 -0.04 2.34 1.55 1ra5A1 ILE 218 H -0.08 0.46 -0.08 -0.55 8.25 8.00 1ra5A1 ILE 218 HA 0.06 0.12 0.53 -0.75 4.18 4.14 1ra5A1 ILE 218 HB 0.20 0.15 -0.38 -0.04 1.89 1.81 1ra5A1 ILE 218 HG12 0.26 0.05 -0.12 -0.04 1.49 1.65 1ra5A1 ILE 218 HG13 0.14 -0.04 -0.34 -0.04 1.21 0.94 1ra5A1 ILE 218 HG23 0.11 -0.07 -0.21 -0.04 0.93 0.72 1ra5A1 ILE 218 HD13 0.49 -0.00 0.03 -0.04 0.88 1.36 1ra5A1 ASP 219 H 0.13 0.20 0.03 -0.55 8.40 8.21 1ra5A1 ASP 219 HA 0.06 0.18 0.53 -0.75 4.63 4.65 1ra5A1 ASP 219 HB2 0.16 0.01 0.19 -0.04 2.71 3.02 1ra5A1 ASP 219 HB3 0.10 0.08 0.15 -0.04 2.70 2.99 1ra5A1 ASP 220 H 0.08 0.51 -0.35 -0.55 8.40 8.09 1ra5A1 ASP 220 HA 0.05 0.20 0.82 -0.75 4.63 4.95 1ra5A1 ASP 220 HB2 0.07 0.08 -0.15 -0.04 2.71 2.67 1ra5A1 ASP 220 HB3 0.11 -0.04 0.04 -0.04 2.70 2.77 1ra5A1 GLU 221 H 0.07 0.26 0.06 -0.55 8.60 8.44 1ra5A1 GLU 221 HA 0.25 0.15 0.27 -0.75 4.29 4.22 1ra5A1 GLU 221 HB2 0.12 0.06 0.05 -0.04 2.09 2.28 1ra5A1 GLU 221 HB3 0.09 0.08 0.07 -0.04 1.99 2.19 1ra5A1 GLU 221 HG2 0.00 -0.01 -0.31 -0.04 2.34 1.98 1ra5A1 GLU 221 HG3 0.02 0.04 -0.01 -0.04 2.34 2.35 1ra5A1 GLN 222 H 0.03 -0.00 -0.53 -0.55 8.47 7.42 1ra5A1 GLN 222 HA -0.13 0.21 0.69 -0.75 4.36 4.38 1ra5A1 GLN 222 HB2 -0.02 -0.01 -0.04 -0.04 2.15 2.03 1ra5A1 GLN 222 HB3 -0.07 -0.01 0.09 -0.04 2.02 1.99 1ra5A1 GLN 222 HG2 -0.08 0.05 -0.04 -0.04 2.40 2.29 1ra5A1 GLN 222 HG3 -0.03 -0.07 -0.15 -0.04 2.39 2.10 1ra5A1 GLN 222 HE21 -0.02 0.04 -0.01 -0.04 6.97 6.94 1ra5A1 GLN 222 HE22 -0.02 -0.02 -0.03 -0.04 7.69 7.59 1ra5A1 SER 223 H 0.10 0.57 -0.27 -0.55 8.46 8.31 1ra5A1 SER 223 HA -0.11 0.04 0.62 -0.75 4.49 4.28 1ra5A1 SER 223 HB2 0.15 0.01 0.08 -0.04 3.95 4.15 1ra5A1 SER 223 HB3 0.16 0.10 0.24 -0.04 3.93 4.39 1ra5A1 ARG 224 H -0.41 0.27 0.07 -0.55 8.46 7.84 1ra5A1 ARG 224 HA 0.15 0.19 0.77 -0.75 4.34 4.70 1ra5A1 ARG 224 HB2 -0.24 0.07 0.03 -0.04 1.90 1.72 1ra5A1 ARG 224 HB3 -0.07 -0.04 0.13 -0.04 1.80 1.78 1ra5A1 ARG 224 HG2 -0.62 0.04 -0.19 -0.04 1.67 0.87 1ra5A1 ARG 224 HG3 -0.32 -0.02 -0.65 -0.04 1.67 0.64 1ra5A1 ARG 224 HD2 -0.47 0.02 -0.05 -0.04 3.22 2.68 1ra5A1 ARG 224 HD3 -0.93 -0.03 -0.03 -0.04 3.22 2.19 1ra5A1 PHE 225 H -0.00 0.13 -0.14 -0.55 8.34 7.77 1ra5A1 PHE 225 HA 0.11 0.15 0.45 -0.75 4.62 4.58 1ra5A1 PHE 225 HB2 0.19 -0.07 0.02 -0.04 3.15 3.24 1ra5A1 PHE 225 HB3 0.15 0.09 0.02 -0.04 3.06 3.28 1ra5A1 PHE 225 HD2 0.17 -0.02 -0.06 -0.04 7.28 7.33 1ra5A1 PHE 225 HE2 0.14 0.11 -0.03 -0.04 7.38 7.56 1ra5A1 PHE 225 HZ 0.10 0.03 -0.03 -0.04 7.32 7.38 1ra5A1 VAL 226 H 0.27 0.09 -0.37 -0.55 8.24 7.69 1ra5A1 VAL 226 HA 0.21 0.07 0.30 -0.75 4.13 3.96 1ra5A1 VAL 226 HB 0.27 -0.02 -0.02 -0.04 2.12 2.31 1ra5A1 VAL 226 HG13 0.32 0.01 -0.13 -0.04 0.97 1.13 1ra5A1 VAL 226 HG23 0.32 0.04 -0.10 -0.04 0.95 1.17 1ra5A1 GLU 227 H 0.17 0.30 -0.36 -0.55 8.60 8.16 1ra5A1 GLU 227 HA 0.10 0.11 0.37 -0.75 4.29 4.12 1ra5A1 GLU 227 HB2 0.08 0.04 0.05 -0.04 2.09 2.22 1ra5A1 GLU 227 HB3 0.17 -0.02 0.05 -0.04 1.99 2.15 1ra5A1 GLU 227 HG2 0.08 0.29 0.11 -0.04 2.34 2.77 1ra5A1 GLU 227 HG3 0.07 -0.01 -0.17 -0.04 2.34 2.19 1ra5A1 THR 228 H 0.12 0.23 -0.23 -0.55 8.28 7.86 1ra5A1 THR 228 HA -0.01 0.09 0.52 -0.75 4.39 4.24 1ra5A1 THR 228 HB 0.15 0.07 0.14 -0.04 4.32 4.64 1ra5A1 THR 228 HG23 -0.09 0.01 -0.08 -0.04 1.22 1.02 1ra5A1 VAL 229 H 0.13 0.36 -0.09 -0.55 8.24 8.09 1ra5A1 VAL 229 HA 0.15 0.04 0.34 -0.75 4.13 3.92 1ra5A1 VAL 229 HB 0.13 0.07 0.08 -0.04 2.12 2.36 1ra5A1 VAL 229 HG13 0.16 0.02 -0.22 -0.04 0.97 0.89 1ra5A1 VAL 229 HG23 0.20 0.00 -0.06 -0.04 0.95 1.04 1ra5A1 ALA 230 H 0.08 0.52 -0.19 -0.55 8.40 8.26 1ra5A1 ALA 230 HA 0.07 0.09 0.38 -0.75 4.34 4.12 1ra5A1 ALA 230 HB3 0.08 0.02 -0.03 -0.04 1.41 1.43 1ra5A1 ALA 231 H 0.00 0.49 -0.18 -0.55 8.40 8.16 1ra5A1 ALA 231 HA 0.03 0.06 0.43 -0.75 4.34 4.10 1ra5A1 ALA 231 HB3 -0.02 -0.01 0.11 -0.04 1.41 1.44 1ra5A1 LEU 232 H -0.23 0.63 -0.13 -0.55 8.37 8.09 1ra5A1 LEU 232 HA -0.23 0.02 0.45 -0.75 4.35 3.84 1ra5A1 LEU 232 HB2 -1.31 0.10 0.09 -0.04 1.64 0.49 1ra5A1 LEU 232 HB3 -1.36 -0.00 -0.02 -0.04 1.64 0.21 1ra5A1 LEU 232 HG -0.42 0.03 0.03 -0.04 1.64 1.24 1ra5A1 LEU 232 HD13 -0.66 -0.02 -0.18 -0.04 0.93 0.03 1ra5A1 LEU 232 HD23 -0.34 -0.01 -0.02 -0.04 0.89 0.48 1ra5A1 ALA 233 H -0.11 0.45 -0.27 -0.55 8.40 7.92 1ra5A1 ALA 233 HA 0.27 0.04 0.31 -0.75 4.34 4.21 1ra5A1 ALA 233 HB3 0.19 0.03 -0.01 -0.04 1.41 1.57 1ra5A1 HIS 234 H 0.13 0.51 -0.16 -0.55 8.41 8.35 1ra5A1 HIS 234 HA 0.02 0.08 0.47 -0.75 4.63 4.44 1ra5A1 HIS 234 HB2 0.02 0.04 0.12 -0.04 3.26 3.39 1ra5A1 HIS 234 HB3 0.02 0.02 0.14 -0.04 3.20 3.35 1ra5A1 HIS 234 HD2 0.01 0.22 -0.31 -0.04 6.97 6.85 1ra5A1 HIS 234 HE1 0.01 -0.05 -0.04 -0.04 7.75 7.63 1ra5A1 HIS 235 H 0.17 0.51 -0.15 -0.55 8.41 8.39 1ra5A1 HIS 235 HA 0.02 0.01 0.40 -0.75 4.63 4.30 1ra5A1 HIS 235 HB2 0.02 -0.02 0.12 -0.04 3.26 3.35 1ra5A1 HIS 235 HB3 -0.03 0.07 0.15 -0.04 3.20 3.35 1ra5A1 HIS 235 HD2 0.03 -0.03 0.02 -0.04 6.97 6.95 1ra5A1 HIS 235 HE1 0.02 -0.02 -0.05 -0.04 7.75 7.66 1ra5A1 GLU 236 H 0.07 0.44 -0.23 -0.55 8.60 8.34 1ra5A1 GLU 236 HA -0.05 0.07 0.56 -0.75 4.29 4.12 1ra5A1 GLU 236 HB2 0.14 0.02 0.02 -0.04 2.09 2.24 1ra5A1 GLU 236 HB3 0.09 -0.00 0.07 -0.04 1.99 2.11 1ra5A1 GLU 236 HG2 0.19 -0.03 -0.01 -0.04 2.34 2.45 1ra5A1 GLU 236 HG3 0.22 -0.06 -0.04 -0.04 2.34 2.42 1ra5A1 GLY 237 H -0.08 0.30 -0.53 -0.55 8.43 7.58 1ra5A1 GLY 237 HA2 -0.11 0.02 0.36 -0.51 4.01 3.77 1ra5A1 GLY 237 HA3 -0.08 -0.00 0.41 -0.51 4.01 3.83 1ra5A1 MET 238 H 0.03 0.48 -0.02 -0.55 8.47 8.42 1ra5A1 MET 238 HA 0.01 0.23 0.91 -0.75 4.52 4.91 1ra5A1 MET 238 HB2 0.03 -0.03 0.10 -0.04 2.15 2.21 1ra5A1 MET 238 HB3 0.04 0.16 -0.24 -0.04 2.03 1.95 1ra5A1 MET 238 HG2 0.16 0.04 -0.08 -0.04 2.63 2.70 1ra5A1 MET 238 HG3 0.17 -0.08 -0.17 -0.04 2.56 2.44 1ra5A1 MET 238 HE3 -0.07 -0.00 -0.09 -0.04 2.10 1.89 1ra5A1 GLY 239 H 0.02 0.21 -0.04 -0.55 8.43 8.07 1ra5A1 GLY 239 HA2 0.04 -0.11 0.21 -0.51 4.01 3.65 1ra5A1 GLY 239 HA3 0.02 0.42 0.27 -0.51 4.01 4.21 1ra5A1 ALA 240 H -0.01 0.06 -0.26 -0.55 8.40 7.64 1ra5A1 ALA 240 HA -0.03 0.15 0.38 -0.75 4.34 4.09 1ra5A1 ALA 240 HB3 -0.02 -0.00 0.04 -0.04 1.41 1.38 1ra5A1 ARG 241 H -0.02 0.42 -0.38 -0.55 8.46 7.93 1ra5A1 ARG 241 HA -0.06 0.18 0.66 -0.75 4.34 4.37 1ra5A1 ARG 241 HB2 -0.03 0.13 0.08 -0.04 1.90 2.04 1ra5A1 ARG 241 HB3 -0.06 -0.07 0.16 -0.04 1.80 1.79 1ra5A1 ARG 241 HG2 -0.04 0.03 -0.06 -0.04 1.67 1.57 1ra5A1 ARG 241 HG3 -0.03 -0.09 -0.12 -0.04 1.67 1.39 1ra5A1 ARG 241 HD2 -0.02 -0.02 -0.04 -0.04 3.22 3.11 1ra5A1 ARG 241 HD3 -0.01 -0.02 0.01 -0.04 3.22 3.16 1ra5A1 VAL 242 H -0.05 0.59 -0.21 -0.55 8.24 8.02 1ra5A1 VAL 242 HA -0.11 0.17 1.09 -0.75 4.13 4.52 1ra5A1 VAL 242 HB 0.01 0.07 0.06 -0.04 2.12 2.22 1ra5A1 VAL 242 HG13 0.03 -0.05 -0.22 -0.04 0.97 0.69 1ra5A1 VAL 242 HG23 0.01 0.02 -0.20 -0.04 0.95 0.74 1ra5A1 THR 243 H -0.11 0.39 0.24 -0.55 8.28 8.26 1ra5A1 THR 243 HA -0.21 0.26 0.97 -0.75 4.39 4.66 1ra5A1 THR 243 HB -0.10 -0.06 0.13 -0.04 4.32 4.25 1ra5A1 THR 243 HG23 -0.10 -0.06 -0.40 -0.04 1.22 0.62 1ra5A1 ALA 244 H -0.40 0.90 0.28 -0.55 8.40 8.63 1ra5A1 ALA 244 HA -0.06 0.05 0.92 -0.75 4.34 4.50 1ra5A1 ALA 244 HB3 -0.24 -0.01 0.06 -0.04 1.41 1.18 1ra5A1 SER 245 H -0.05 0.69 0.21 -0.55 8.46 8.77 1ra5A1 SER 245 HA -0.11 0.10 0.79 -0.75 4.49 4.52 1ra5A1 SER 245 HB2 -0.25 0.05 -0.01 -0.04 3.95 3.70 1ra5A1 SER 245 HB3 -0.49 -0.07 -0.07 -0.04 3.93 3.26 1ra5A1 HIS 246 H -0.25 0.59 0.24 -0.55 8.41 8.44 1ra5A1 HIS 246 HA -0.10 -0.00 0.49 -0.75 4.63 4.27 1ra5A1 HIS 246 HB2 -0.09 0.14 0.15 -0.04 3.26 3.42 1ra5A1 HIS 246 HB3 -0.10 -0.13 0.03 -0.04 3.20 2.95 1ra5A1 HIS 246 HD2 -0.28 -0.04 -0.17 -0.04 6.97 6.44 1ra5A1 HIS 246 HE1 -0.29 0.02 -0.07 -0.04 7.75 7.37 1ra5A1 THR 247 H 0.13 0.56 0.17 -0.55 8.28 8.59 1ra5A1 THR 247 HA 0.10 0.15 0.39 -0.75 4.39 4.28 1ra5A1 THR 247 HB 0.13 -0.12 0.15 -0.04 4.32 4.44 1ra5A1 THR 247 HG23 0.27 0.00 -0.16 -0.04 1.22 1.29 1ra5A1 THR 248 H 0.01 0.07 -0.26 -0.55 8.28 7.54 1ra5A1 THR 248 HA -0.00 0.09 0.23 -0.75 4.39 3.96 1ra5A1 THR 248 HB -0.05 0.17 0.05 -0.04 4.32 4.45 1ra5A1 THR 248 HG23 -0.02 -0.03 0.04 -0.04 1.22 1.16 1ra5A1 ALA 249 H -0.03 0.41 -0.02 -0.55 8.40 8.22 1ra5A1 ALA 249 HA -0.01 0.04 0.46 -0.75 4.34 4.08 1ra5A1 ALA 249 HB3 0.08 0.02 0.18 -0.04 1.41 1.65 1ra5A1 MET 250 H -0.23 0.36 -0.42 -0.55 8.47 7.63 1ra5A1 MET 250 HA -1.78 0.01 0.37 -0.75 4.52 2.37 1ra5A1 MET 250 HB2 -0.17 -0.00 0.12 -0.04 2.15 2.06 1ra5A1 MET 250 HB3 -0.10 -0.00 0.06 -0.04 2.03 1.95 1ra5A1 MET 250 HG2 -0.02 0.02 0.03 -0.04 2.63 2.62 1ra5A1 MET 250 HG3 0.06 -0.03 0.04 -0.04 2.56 2.60 1ra5A1 MET 250 HE3 0.03 0.01 -0.04 -0.04 2.10 2.06 1ra5A1 HIS 251 H -0.02 0.43 -0.49 -0.55 8.41 7.79 1ra5A1 HIS 251 HA -0.05 0.05 0.38 -0.75 4.63 4.25 1ra5A1 HIS 251 HB2 -0.04 0.11 -0.19 -0.04 3.26 3.10 1ra5A1 HIS 251 HB3 -0.04 0.02 -0.07 -0.04 3.20 3.07 1ra5A1 HIS 251 HD2 0.00 0.05 -0.15 -0.04 6.97 6.83 1ra5A1 HIS 251 HE1 0.00 0.12 0.09 -0.04 7.75 7.92 1ra5A1 SER 252 H -0.07 0.50 -0.45 -0.55 8.46 7.90 1ra5A1 SER 252 HA 0.03 0.19 0.80 -0.75 4.49 4.76 1ra5A1 SER 252 HB2 0.07 0.06 -0.07 -0.04 3.95 3.97 1ra5A1 SER 252 HB3 0.09 -0.08 0.05 -0.04 3.93 3.95 1ra5A1 TYR 253 H -0.00 0.28 -0.17 -0.55 8.29 7.85 1ra5A1 TYR 253 HA 0.04 0.02 0.50 -0.75 4.56 4.37 1ra5A1 TYR 253 HB2 0.09 0.10 0.06 -0.04 3.06 3.28 1ra5A1 TYR 253 HB3 0.19 -0.04 0.05 -0.04 2.98 3.15 1ra5A1 TYR 253 HD2 0.13 -0.01 -0.05 -0.04 7.15 7.19 1ra5A1 TYR 253 HE2 0.15 0.02 -0.13 -0.04 6.85 6.85 1ra5A1 ASN 254 H 0.12 0.06 0.19 -0.55 8.53 8.36 1ra5A1 ASN 254 HA 0.05 0.19 0.59 -0.75 4.76 4.84 1ra5A1 ASN 254 HB2 0.03 -0.03 0.17 -0.04 2.88 3.01 1ra5A1 ASN 254 HB3 0.04 0.12 0.15 -0.04 2.79 3.06 1ra5A1 ASN 254 HD21 -0.02 0.02 0.05 -0.04 7.03 7.05 1ra5A1 ASN 254 HD22 -0.00 0.10 0.09 -0.04 7.74 7.88 1ra5A1 GLY 255 H 0.02 0.19 0.17 -0.55 8.43 8.26 1ra5A1 GLY 255 HA2 -0.01 0.15 0.35 -0.51 4.01 3.99 1ra5A1 GLY 255 HA3 -0.02 0.11 0.32 -0.51 4.01 3.91 1ra5A1 ALA 256 H 0.02 0.08 -0.11 -0.55 8.40 7.84 1ra5A1 ALA 256 HA -0.01 0.15 0.46 -0.75 4.34 4.19 1ra5A1 ALA 256 HB3 0.02 0.02 0.06 -0.04 1.41 1.47 1ra5A1 TYR 257 H 0.13 0.08 -0.16 -0.55 8.29 7.78 1ra5A1 TYR 257 HA -0.04 0.09 0.45 -0.75 4.56 4.31 1ra5A1 TYR 257 HB2 -0.08 0.01 0.08 -0.04 3.06 3.03 1ra5A1 TYR 257 HB3 -0.09 0.05 0.08 -0.04 2.98 2.98 1ra5A1 TYR 257 HD2 -0.26 0.03 -0.06 -0.04 7.15 6.82 1ra5A1 TYR 257 HE2 -0.37 0.01 -0.05 -0.04 6.85 6.40 1ra5A1 THR 258 H 0.07 0.40 -0.27 -0.55 8.28 7.93 1ra5A1 THR 258 HA -0.05 -0.02 0.34 -0.75 4.39 3.91 1ra5A1 THR 258 HB -0.07 0.09 0.06 -0.04 4.32 4.36 1ra5A1 THR 258 HG23 -0.13 -0.01 -0.08 -0.04 1.22 0.96 1ra5A1 SER 259 H -0.09 0.50 -0.24 -0.55 8.46 8.08 1ra5A1 SER 259 HA -0.16 0.03 0.40 -0.75 4.49 4.01 1ra5A1 SER 259 HB2 -0.10 0.04 0.13 -0.04 3.95 3.98 1ra5A1 SER 259 HB3 -0.06 0.07 0.14 -0.04 3.93 4.04 1ra5A1 ARG 260 H -0.10 0.44 -0.15 -0.55 8.46 8.09 1ra5A1 ARG 260 HA -0.04 0.04 0.42 -0.75 4.34 4.00 1ra5A1 ARG 260 HB2 -0.05 0.05 0.15 -0.04 1.90 2.00 1ra5A1 ARG 260 HB3 -0.17 0.03 0.16 -0.04 1.80 1.79 1ra5A1 ARG 260 HG2 -0.03 0.01 0.05 -0.04 1.67 1.66 1ra5A1 ARG 260 HG3 -0.01 -0.03 0.01 -0.04 1.67 1.60 1ra5A1 ARG 260 HD2 -0.07 0.01 -0.45 -0.04 3.22 2.67 1ra5A1 ARG 260 HD3 -0.02 0.00 -0.05 -0.04 3.22 3.10 1ra5A1 LEU 261 H -0.33 0.66 -0.09 -0.55 8.37 8.07 1ra5A1 LEU 261 HA -0.14 -0.03 0.35 -0.75 4.35 3.78 1ra5A1 LEU 261 HB2 -0.77 -0.03 0.06 -0.04 1.64 0.86 1ra5A1 LEU 261 HB3 -0.14 0.15 0.12 -0.04 1.64 1.73 1ra5A1 LEU 261 HG 0.03 0.02 -0.28 -0.04 1.64 1.38 1ra5A1 LEU 261 HD13 0.04 -0.02 -0.06 -0.04 0.93 0.84 1ra5A1 LEU 261 HD23 0.23 -0.02 -0.09 -0.04 0.89 0.97 1ra5A1 PHE 262 H 0.20 0.61 -0.21 -0.55 8.34 8.39 1ra5A1 PHE 262 HA -0.06 -0.06 0.34 -0.75 4.62 4.08 1ra5A1 PHE 262 HB2 -0.07 0.15 0.15 -0.04 3.15 3.34 1ra5A1 PHE 262 HB3 -0.05 0.03 -0.05 -0.04 3.06 2.94 1ra5A1 PHE 262 HD2 -0.07 0.05 -0.04 -0.04 7.28 7.18 1ra5A1 PHE 262 HE2 -0.08 0.01 -0.30 -0.04 7.38 6.97 1ra5A1 PHE 262 HZ -0.12 -0.03 -0.11 -0.04 7.32 7.02 1ra5A1 ARG 263 H 0.05 0.41 -0.30 -0.55 8.46 8.07 1ra5A1 ARG 263 HA 0.02 0.06 0.42 -0.75 4.34 4.09 1ra5A1 ARG 263 HB2 0.01 0.01 0.13 -0.04 1.90 2.00 1ra5A1 ARG 263 HB3 -0.01 0.12 0.16 -0.04 1.80 2.03 1ra5A1 ARG 263 HG2 -0.03 -0.01 -0.23 -0.04 1.67 1.36 1ra5A1 ARG 263 HG3 -0.01 -0.00 0.03 -0.04 1.67 1.65 1ra5A1 ARG 263 HD2 -0.01 -0.01 0.02 -0.04 3.22 3.18 1ra5A1 ARG 263 HD3 -0.02 -0.01 0.00 -0.04 3.22 3.15 1ra5A1 LEU 264 H -0.02 0.28 -0.12 -0.55 8.37 7.96 1ra5A1 LEU 264 HA -0.07 0.05 0.43 -0.75 4.35 4.00 1ra5A1 LEU 264 HB2 -0.05 -0.03 0.08 -0.04 1.64 1.60 1ra5A1 LEU 264 HB3 -0.02 0.13 0.17 -0.04 1.64 1.88 1ra5A1 LEU 264 HG 0.01 -0.00 -0.38 -0.04 1.64 1.23 1ra5A1 LEU 264 HD13 -0.07 -0.00 -0.14 -0.04 0.93 0.68 1ra5A1 LEU 264 HD23 0.01 -0.01 0.00 -0.04 0.89 0.85 1ra5A1 LEU 265 H -0.04 0.48 -0.12 -0.55 8.37 8.14 1ra5A1 LEU 265 HA 0.07 -0.05 0.29 -0.75 4.35 3.92 1ra5A1 LEU 265 HB2 -0.33 0.11 0.07 -0.04 1.64 1.44 1ra5A1 LEU 265 HB3 -0.08 0.01 -0.06 -0.04 1.64 1.47 1ra5A1 LEU 265 HG -0.08 0.20 -0.21 -0.04 1.64 1.50 1ra5A1 LEU 265 HD13 -0.53 -0.02 -0.13 -0.04 0.93 0.20 1ra5A1 LEU 265 HD23 0.22 -0.04 -0.15 -0.04 0.89 0.88 1ra5A1 LYS 266 H -0.06 0.55 -0.19 -0.55 8.42 8.17 1ra5A1 LYS 266 HA -0.02 0.05 0.38 -0.75 4.32 3.98 1ra5A1 LYS 266 HB2 -0.03 -0.01 0.09 -0.04 1.87 1.87 1ra5A1 LYS 266 HB3 -0.01 0.05 0.17 -0.04 1.79 1.96 1ra5A1 LYS 266 HG2 0.00 -0.03 -0.00 -0.04 1.46 1.39 1ra5A1 LYS 266 HG3 0.00 -0.03 -0.19 -0.04 1.46 1.20 1ra5A1 LYS 266 HD2 -0.01 -0.05 0.06 -0.04 1.69 1.65 1ra5A1 LYS 266 HD3 -0.02 0.10 -0.12 -0.04 1.68 1.60 1ra5A1 LYS 266 HE2 -0.00 -0.01 0.02 -0.04 2.99 2.95 1ra5A1 LYS 266 HE3 -0.00 -0.08 -0.01 -0.04 2.99 2.86 1ra5A1 MET 267 H -0.01 0.53 -0.02 -0.55 8.47 8.42 1ra5A1 MET 267 HA 0.05 0.03 0.37 -0.75 4.52 4.22 1ra5A1 MET 267 HB2 -0.08 -0.00 0.15 -0.04 2.15 2.17 1ra5A1 MET 267 HB3 -0.00 -0.05 0.01 -0.04 2.03 1.96 1ra5A1 MET 267 HG2 0.01 -0.04 0.04 -0.04 2.63 2.61 1ra5A1 MET 267 HG3 -0.01 0.13 0.11 -0.04 2.56 2.74 1ra5A1 MET 267 HE3 -0.08 -0.01 -0.02 -0.04 2.10 1.96 1ra5A1 SER 268 H 0.05 0.57 -0.26 -0.55 8.46 8.27 1ra5A1 SER 268 HA 0.23 0.00 0.43 -0.75 4.49 4.40 1ra5A1 SER 268 HB2 0.10 -0.04 0.13 -0.04 3.95 4.09 1ra5A1 SER 268 HB3 0.07 0.02 0.07 -0.04 3.93 4.05 1ra5A1 GLY 269 H 0.05 0.40 -0.25 -0.55 8.43 8.08 1ra5A1 GLY 269 HA2 0.02 0.07 0.30 -0.51 4.01 3.89 1ra5A1 GLY 269 HA3 0.02 -0.00 0.39 -0.51 4.01 3.91 1ra5A1 ILE 270 H 0.03 -0.04 -0.29 -0.55 8.25 7.40 1ra5A1 ILE 270 HA -0.05 0.47 0.53 -0.75 4.18 4.38 1ra5A1 ILE 270 HB -0.17 0.02 -0.08 -0.04 1.89 1.62 1ra5A1 ILE 270 HG12 0.01 -0.02 -0.05 -0.04 1.49 1.40 1ra5A1 ILE 270 HG13 -0.52 0.05 -0.40 -0.04 1.21 0.31 1ra5A1 ILE 270 HG23 0.03 -0.02 -0.10 -0.04 0.93 0.80 1ra5A1 ILE 270 HD13 -0.16 -0.06 -0.19 -0.04 0.88 0.43 1ra5A1 ASN 271 H -0.18 0.66 0.40 -0.55 8.53 8.86 1ra5A1 ASN 271 HA -0.03 0.24 0.84 -0.75 4.76 5.05 1ra5A1 ASN 271 HB2 -0.13 -0.05 0.07 -0.04 2.88 2.74 1ra5A1 ASN 271 HB3 -0.07 -0.09 -0.02 -0.04 2.79 2.57 1ra5A1 ASN 271 HD21 -0.06 0.15 0.02 -0.04 7.03 7.09 1ra5A1 ASN 271 HD22 -0.09 0.10 -0.02 -0.04 7.74 7.68 1ra5A1 PHE 272 H 0.12 0.57 0.27 -0.55 8.34 8.74 1ra5A1 PHE 272 HA -0.02 0.23 0.97 -0.75 4.62 5.05 1ra5A1 PHE 272 HB2 -0.04 0.07 0.05 -0.04 3.15 3.19 1ra5A1 PHE 272 HB3 -0.01 -0.10 -0.11 -0.04 3.06 2.80 1ra5A1 PHE 272 HD2 -0.04 0.12 -0.17 -0.04 7.28 7.15 1ra5A1 PHE 272 HE2 -0.04 0.00 -0.17 -0.04 7.38 7.13 1ra5A1 PHE 272 HZ -0.06 -0.06 -0.14 -0.04 7.32 7.02 1ra5A1 VAL 273 H 0.02 0.42 0.21 -0.55 8.24 8.35 1ra5A1 VAL 273 HA 0.05 0.33 1.03 -0.75 4.13 4.79 1ra5A1 VAL 273 HB -0.09 -0.19 0.04 -0.04 2.12 1.84 1ra5A1 VAL 273 HG13 -0.08 -0.02 -0.31 -0.04 0.97 0.53 1ra5A1 VAL 273 HG23 -0.01 0.05 -0.31 -0.04 0.95 0.64 1ra5A1 ALA 274 H 0.16 0.84 0.40 -0.55 8.40 9.25 1ra5A1 ALA 274 HA -0.01 0.09 0.88 -0.75 4.34 4.54 1ra5A1 ALA 274 HB3 0.22 0.01 0.03 -0.04 1.41 1.63 1ra5A1 ASN 275 H -0.11 0.15 0.06 -0.55 8.53 8.08 1ra5A1 ASN 275 HA -0.20 0.43 0.90 -0.75 4.76 5.13 1ra5A1 ASN 275 HB2 -0.15 -0.06 0.13 -0.04 2.88 2.76 1ra5A1 ASN 275 HB3 -0.21 0.02 -0.06 -0.04 2.79 2.50 1ra5A1 ASN 275 HD21 -0.36 0.03 -0.18 -0.04 7.03 6.48 1ra5A1 ASN 275 HD22 -0.20 0.17 -0.21 -0.04 7.74 7.46 1ra5A1 PRO 276 HA -0.21 0.01 0.31 -0.51 4.44 4.04 1ra5A1 PRO 276 HB2 -0.36 0.09 0.03 -0.04 2.28 2.00 1ra5A1 PRO 276 HB3 -0.36 0.05 -0.08 -0.04 2.02 1.60 1ra5A1 PRO 276 HG2 -1.26 0.16 0.02 -0.04 2.03 0.91 1ra5A1 PRO 276 HG3 -1.11 0.01 -0.00 -0.04 2.03 0.88 1ra5A1 PRO 276 HD2 -0.41 0.24 0.15 -0.04 3.68 3.62 1ra5A1 PRO 276 HD3 -0.45 0.22 -0.33 -0.04 3.65 3.05 1ra5A1 LEU 277 H -0.31 0.18 -0.05 -0.55 8.37 7.64 1ra5A1 LEU 277 HA -0.13 0.13 0.47 -0.75 4.35 4.06 1ra5A1 LEU 277 HB2 -0.66 0.06 0.13 -0.04 1.64 1.13 1ra5A1 LEU 277 HB3 -0.56 0.03 0.04 -0.04 1.64 1.10 1ra5A1 LEU 277 HG -0.33 -0.04 0.09 -0.04 1.64 1.31 1ra5A1 LEU 277 HD13 -0.65 -0.00 -0.00 -0.04 0.93 0.23 1ra5A1 LEU 277 HD23 -0.07 0.03 -0.03 -0.04 0.89 0.77 1ra5A1 VAL 278 H -0.25 0.13 -0.12 -0.55 8.24 7.45 1ra5A1 VAL 278 HA 0.10 0.19 0.61 -0.75 4.13 4.27 1ra5A1 VAL 278 HB -0.08 -0.00 0.10 -0.04 2.12 2.10 1ra5A1 VAL 278 HG13 0.05 0.02 -0.11 -0.04 0.97 0.89 1ra5A1 VAL 278 HG23 -0.12 0.02 0.02 -0.04 0.95 0.83 1ra5A1 ASN 279 H -0.08 0.65 0.06 -0.55 8.53 8.61 1ra5A1 ASN 279 HA -0.06 -0.05 0.32 -0.75 4.76 4.21 1ra5A1 ASN 279 HB2 -0.09 0.02 -0.04 -0.04 2.88 2.73 1ra5A1 ASN 279 HB3 -0.07 0.13 -0.13 -0.04 2.79 2.68 1ra5A1 ASN 279 HD21 0.38 -0.10 0.03 -0.04 7.03 7.29 1ra5A1 ASN 279 HD22 -0.05 0.01 -0.05 -0.04 7.74 7.61 1ra5A1 ILE 280 H -0.05 0.43 -0.21 -0.55 8.25 7.87 1ra5A1 ILE 280 HA -0.04 0.21 0.40 -0.75 4.18 4.00 1ra5A1 ILE 280 HB -0.05 -0.06 0.10 -0.04 1.89 1.84 1ra5A1 ILE 280 HG12 0.01 0.05 0.01 -0.04 1.49 1.52 1ra5A1 ILE 280 HG13 -0.02 0.01 0.10 -0.04 1.21 1.26 1ra5A1 ILE 280 HG23 0.02 0.02 -0.02 -0.04 0.93 0.91 1ra5A1 ILE 280 HD13 -0.01 -0.03 0.01 -0.04 0.88 0.81 1ra5A1 HIS 281 H 0.14 0.09 -0.50 -0.55 8.41 7.60 1ra5A1 HIS 281 HA 0.02 0.10 0.63 -0.75 4.63 4.62 1ra5A1 HIS 281 HB2 0.13 -0.06 0.13 -0.04 3.26 3.42 1ra5A1 HIS 281 HB3 0.13 0.06 0.30 -0.04 3.20 3.64 1ra5A1 HIS 281 HD2 0.28 0.16 0.15 -0.04 6.97 7.51 1ra5A1 HIS 281 HE1 0.03 -0.03 -0.02 -0.04 7.75 7.69 1ra5A1 LEU 282 H -0.04 0.58 0.17 -0.55 8.37 8.54 1ra5A1 LEU 282 HA -0.29 0.44 0.68 -0.75 4.35 4.42 1ra5A1 LEU 282 HB2 -0.10 -0.04 -0.01 -0.04 1.64 1.45 1ra5A1 LEU 282 HB3 -0.10 -0.30 0.06 -0.04 1.64 1.25 1ra5A1 LEU 282 HG 0.00 0.17 0.06 -0.04 1.64 1.83 1ra5A1 LEU 282 HD13 0.07 -0.08 -0.08 -0.04 0.93 0.79 1ra5A1 LEU 282 HD23 -0.25 -0.01 -0.30 -0.04 0.89 0.29 1ra5A1 GLN 283 H -0.06 0.60 -0.04 -0.55 8.47 8.42 1ra5A1 GLN 283 HA -0.01 -0.12 0.77 -0.75 4.36 4.25 1ra5A1 GLN 283 HB2 -0.08 0.40 0.05 -0.04 2.15 2.48 1ra5A1 GLN 283 HB3 -0.06 -0.21 0.03 -0.04 2.02 1.74 1ra5A1 GLN 283 HG2 -0.08 0.02 0.10 -0.04 2.40 2.39 1ra5A1 GLN 283 HG3 -0.08 0.22 0.08 -0.04 2.39 2.57 1ra5A1 GLN 283 HE21 -0.01 -0.22 -0.24 -0.04 6.97 6.46 1ra5A1 GLN 283 HE22 -0.02 0.07 -0.14 -0.04 7.69 7.56 1ra5A1 GLY 284 H 0.04 -0.05 0.11 -0.55 8.43 7.98 1ra5A1 GLY 284 HA2 0.02 -0.16 0.34 -0.51 4.01 3.70 1ra5A1 GLY 284 HA3 -0.04 0.39 0.42 -0.51 4.01 4.27 1ra5A1 ARG 285 H -0.05 0.07 -0.40 -0.55 8.46 7.53 1ra5A1 ARG 285 HA -0.18 0.25 0.43 -0.75 4.34 4.08 1ra5A1 ARG 285 HB2 -0.36 -0.17 0.05 -0.04 1.90 1.38 1ra5A1 ARG 285 HB3 -0.45 -0.03 0.05 -0.04 1.80 1.33 1ra5A1 ARG 285 HG2 -0.13 0.09 -0.25 -0.04 1.67 1.35 1ra5A1 ARG 285 HG3 -0.17 0.08 0.06 -0.04 1.67 1.60 1ra5A1 ARG 285 HD2 -0.15 0.06 0.09 -0.04 3.22 3.17 1ra5A1 ARG 285 HD3 -0.13 -0.06 0.03 -0.04 3.22 3.02 1ra5A1 PHE 286 H 0.10 -0.10 -0.28 -0.55 8.34 7.51 1ra5A1 PHE 286 HA 0.02 0.26 0.85 -0.75 4.62 4.99 1ra5A1 PHE 286 HB2 0.05 -0.06 0.03 -0.04 3.15 3.12 1ra5A1 PHE 286 HB3 0.03 0.01 0.13 -0.04 3.06 3.19 1ra5A1 PHE 286 HD2 0.07 -0.01 0.01 -0.04 7.28 7.31 1ra5A1 PHE 286 HE2 0.19 -0.04 0.00 -0.04 7.38 7.49 1ra5A1 PHE 286 HZ 0.37 -0.12 -0.01 -0.04 7.32 7.52 1ra5A1 ASP 287 H 0.01 0.21 -0.25 -0.55 8.40 7.82 1ra5A1 ASP 287 HA 0.04 0.04 0.65 -0.75 4.63 4.61 1ra5A1 ASP 287 HB2 -0.05 0.22 0.13 -0.04 2.71 2.97 1ra5A1 ASP 287 HB3 -0.03 0.21 -0.03 -0.04 2.70 2.81 1ra5A1 THR 288 H -0.00 0.07 -0.02 -0.55 8.28 7.78 1ra5A1 THR 288 HA -0.10 0.19 0.73 -0.75 4.39 4.46 1ra5A1 THR 288 HB 0.09 0.01 0.12 -0.04 4.32 4.50 1ra5A1 THR 288 HG23 0.03 0.01 -0.04 -0.04 1.22 1.18 1ra5A1 TYR 289 H 0.12 0.22 0.14 -0.55 8.29 8.22 1ra5A1 TYR 289 HA 0.02 0.05 0.47 -0.75 4.56 4.34 1ra5A1 TYR 289 HB2 0.01 -0.04 0.03 -0.04 3.06 3.02 1ra5A1 TYR 289 HB3 0.01 0.00 -0.02 -0.04 2.98 2.93 1ra5A1 TYR 289 HD2 0.01 -0.09 -0.07 -0.04 7.15 6.96 1ra5A1 TYR 289 HE2 0.01 -0.01 -0.03 -0.04 6.85 6.77 1ra5A1 PRO 290 HA 0.21 0.08 0.36 -0.51 4.44 4.58 1ra5A1 PRO 290 HB2 0.07 0.06 -0.04 -0.04 2.28 2.33 1ra5A1 PRO 290 HB3 0.09 0.04 0.09 -0.04 2.02 2.20 1ra5A1 PRO 290 HG2 0.06 -0.01 -0.01 -0.04 2.03 2.03 1ra5A1 PRO 290 HG3 0.06 0.03 0.06 -0.04 2.03 2.13 1ra5A1 PRO 290 HD2 0.07 0.12 0.47 -0.04 3.68 4.29 1ra5A1 PRO 290 HD3 0.08 0.08 0.16 -0.04 3.65 3.93 1ra5A1 LYS 291 H 0.05 0.20 0.12 -0.55 8.42 8.25 1ra5A1 LYS 291 HA -0.04 0.07 0.81 -0.75 4.32 4.41 1ra5A1 LYS 291 HB2 -0.25 0.03 0.03 -0.04 1.87 1.65 1ra5A1 LYS 291 HB3 -0.06 -0.02 0.09 -0.04 1.79 1.75 1ra5A1 LYS 291 HG2 -0.08 0.02 0.03 -0.04 1.46 1.39 1ra5A1 LYS 291 HG3 -0.15 0.07 0.04 -0.04 1.46 1.39 1ra5A1 LYS 291 HD2 -0.10 -0.04 -0.01 -0.04 1.69 1.51 1ra5A1 LYS 291 HD3 -0.14 0.09 -0.02 -0.04 1.68 1.58 1ra5A1 LYS 291 HE2 -0.47 -0.13 0.02 -0.04 2.99 2.37 1ra5A1 LYS 291 HE3 -0.22 -0.08 0.00 -0.04 2.99 2.66 1ra5A1 ARG 292 H 0.02 0.06 0.11 -0.55 8.46 8.10 1ra5A1 ARG 292 HA 0.09 0.09 0.42 -0.75 4.34 4.18 1ra5A1 ARG 292 HB2 0.23 -0.03 0.06 -0.04 1.90 2.12 1ra5A1 ARG 292 HB3 0.10 0.03 0.06 -0.04 1.80 1.95 1ra5A1 ARG 292 HG2 0.02 -0.03 0.02 -0.04 1.67 1.64 1ra5A1 ARG 292 HG3 -0.05 -0.02 -0.34 -0.04 1.67 1.22 1ra5A1 ARG 292 HD2 0.08 -0.11 -0.04 -0.04 3.22 3.11 1ra5A1 ARG 292 HD3 0.17 0.06 -0.09 -0.04 3.22 3.31 1ra5A1 ARG 293 H 0.02 0.08 0.17 -0.55 8.46 8.17 1ra5A1 ARG 293 HA -0.09 0.23 0.51 -0.75 4.34 4.24 1ra5A1 ARG 293 HB2 -0.12 -0.09 0.17 -0.04 1.90 1.82 1ra5A1 ARG 293 HB3 -0.09 -0.01 0.03 -0.04 1.80 1.69 1ra5A1 ARG 293 HG2 0.01 0.05 0.06 -0.04 1.67 1.75 1ra5A1 ARG 293 HG3 0.04 -0.04 0.09 -0.04 1.67 1.73 1ra5A1 ARG 293 HD2 0.14 -0.07 0.10 -0.04 3.22 3.35 1ra5A1 ARG 293 HD3 0.05 0.25 0.15 -0.04 3.22 3.63 1ra5A1 GLY 294 H -1.58 0.06 -0.00 -0.55 8.43 6.37 1ra5A1 GLY 294 HA2 -0.38 -0.02 0.19 -0.51 4.01 3.30 1ra5A1 GLY 294 HA3 -0.21 0.14 0.30 -0.51 4.01 3.73 1ra5A1 ILE 295 H -0.33 0.09 -0.15 -0.55 8.25 7.32 1ra5A1 ILE 295 HA -0.05 0.07 0.77 -0.75 4.18 4.22 1ra5A1 ILE 295 HB -0.00 0.04 -0.01 -0.04 1.89 1.88 1ra5A1 ILE 295 HG12 -0.09 0.01 -0.08 -0.04 1.49 1.29 1ra5A1 ILE 295 HG13 -0.09 -0.10 -0.12 -0.04 1.21 0.86 1ra5A1 ILE 295 HG23 0.02 0.02 -0.03 -0.04 0.93 0.90 1ra5A1 ILE 295 HD13 -0.11 -0.01 -0.43 -0.04 0.88 0.29 1ra5A1 THR 296 H 0.04 0.09 0.07 -0.55 8.28 7.94 1ra5A1 THR 296 HA 0.05 0.06 0.36 -0.75 4.39 4.10 1ra5A1 THR 296 HB 0.05 0.28 -0.00 -0.04 4.32 4.62 1ra5A1 THR 296 HG23 0.08 -0.04 -0.22 -0.04 1.22 0.99 1ra5A1 ARG 297 H 0.04 0.15 -0.01 -0.55 8.46 8.09 1ra5A1 ARG 297 HA 0.06 0.16 0.40 -0.75 4.34 4.21 1ra5A1 ARG 297 HB2 0.17 0.02 0.12 -0.04 1.90 2.16 1ra5A1 ARG 297 HB3 0.06 -0.07 0.10 -0.04 1.80 1.86 1ra5A1 ARG 297 HG2 -0.02 0.08 -0.09 -0.04 1.67 1.60 1ra5A1 ARG 297 HG3 0.01 -0.05 -0.13 -0.04 1.67 1.46 1ra5A1 ARG 297 HD2 0.02 -0.04 -0.03 -0.04 3.22 3.12 1ra5A1 ARG 297 HD3 -0.10 -0.03 -0.03 -0.04 3.22 3.03 1ra5A1 VAL 298 H 0.09 0.65 0.04 -0.55 8.24 8.47 1ra5A1 VAL 298 HA 0.04 0.07 0.19 -0.75 4.13 3.68 1ra5A1 VAL 298 HB 0.14 0.02 0.05 -0.04 2.12 2.29 1ra5A1 VAL 298 HG13 0.06 0.02 -0.20 -0.04 0.97 0.80 1ra5A1 VAL 298 HG23 0.23 0.05 -0.11 -0.04 0.95 1.08 1ra5A1 LYS 299 H 0.06 0.17 -0.08 -0.55 8.42 8.02 1ra5A1 LYS 299 HA 0.03 0.08 0.38 -0.75 4.32 4.06 1ra5A1 LYS 299 HB2 0.04 0.16 0.07 -0.04 1.87 2.09 1ra5A1 LYS 299 HB3 0.03 -0.05 0.06 -0.04 1.79 1.78 1ra5A1 LYS 299 HG2 0.01 -0.02 -0.25 -0.04 1.46 1.16 1ra5A1 LYS 299 HG3 0.02 -0.03 0.01 -0.04 1.46 1.42 1ra5A1 LYS 299 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.63 1ra5A1 LYS 299 HD3 0.01 -0.04 -0.02 -0.04 1.68 1.58 1ra5A1 LYS 299 HE2 0.01 -0.13 0.00 -0.04 2.99 2.84 1ra5A1 LYS 299 HE3 0.02 0.21 -0.05 -0.04 2.99 3.13 1ra5A1 GLU 300 H 0.05 0.08 -0.29 -0.55 8.60 7.88 1ra5A1 GLU 300 HA 0.03 0.07 0.40 -0.75 4.29 4.04 1ra5A1 GLU 300 HB2 0.05 0.05 0.05 -0.04 2.09 2.19 1ra5A1 GLU 300 HB3 -0.16 0.03 -0.03 -0.04 1.99 1.79 1ra5A1 GLU 300 HG2 -0.18 0.02 -0.02 -0.04 2.34 2.12 1ra5A1 GLU 300 HG3 -0.08 0.03 -0.03 -0.04 2.34 2.23 1ra5A1 MET 301 H 0.12 0.50 -0.17 -0.55 8.47 8.37 1ra5A1 MET 301 HA 0.01 0.01 0.37 -0.75 4.52 4.16 1ra5A1 MET 301 HB2 -0.03 0.06 0.06 -0.04 2.15 2.19 1ra5A1 MET 301 HB3 -0.13 0.15 -0.15 -0.04 2.03 1.85 1ra5A1 MET 301 HG2 -0.58 -0.01 -0.12 -0.04 2.63 1.88 1ra5A1 MET 301 HG3 -0.04 0.07 -0.07 -0.04 2.56 2.47 1ra5A1 MET 301 HE3 -0.65 -0.03 -0.16 -0.04 2.10 1.21 1ra5A1 LEU 302 H 0.03 0.53 -0.14 -0.55 8.37 8.24 1ra5A1 LEU 302 HA 0.02 0.09 0.40 -0.75 4.35 4.10 1ra5A1 LEU 302 HB2 0.03 0.09 0.15 -0.04 1.64 1.87 1ra5A1 LEU 302 HB3 0.03 -0.05 -0.00 -0.04 1.64 1.58 1ra5A1 LEU 302 HG 0.02 0.10 0.04 -0.04 1.64 1.75 1ra5A1 LEU 302 HD13 -0.01 -0.04 -0.08 -0.04 0.93 0.76 1ra5A1 LEU 302 HD23 0.11 0.01 -0.00 -0.04 0.89 0.97 1ra5A1 GLU 303 H 0.04 0.43 -0.18 -0.55 8.60 8.35 1ra5A1 GLU 303 HA 0.02 0.02 0.43 -0.75 4.29 4.00 1ra5A1 GLU 303 HB2 0.04 0.05 0.14 -0.04 2.09 2.28 1ra5A1 GLU 303 HB3 0.02 -0.05 0.04 -0.04 1.99 1.96 1ra5A1 GLU 303 HG2 0.01 -0.05 0.02 -0.04 2.34 2.29 1ra5A1 GLU 303 HG3 0.02 0.09 0.06 -0.04 2.34 2.47 1ra5A1 SER 304 H 0.08 0.38 -0.37 -0.55 8.46 8.01 1ra5A1 SER 304 HA 0.05 0.10 0.64 -0.75 4.49 4.53 1ra5A1 SER 304 HB2 0.13 0.02 0.08 -0.04 3.95 4.13 1ra5A1 SER 304 HB3 0.11 -0.04 0.10 -0.04 3.93 4.05 1ra5A1 GLY 305 H 0.01 0.34 -0.40 -0.55 8.43 7.84 1ra5A1 GLY 305 HA2 -0.02 0.01 0.25 -0.51 4.01 3.74 1ra5A1 GLY 305 HA3 -0.01 0.03 0.42 -0.51 4.01 3.94 1ra5A1 ILE 306 H -0.05 0.48 -0.12 -0.55 8.25 8.01 1ra5A1 ILE 306 HA -0.05 0.16 0.58 -0.75 4.18 4.12 1ra5A1 ILE 306 HB -0.20 -0.12 0.02 -0.04 1.89 1.55 1ra5A1 ILE 306 HG12 -0.14 0.07 -0.22 -0.04 1.49 1.15 1ra5A1 ILE 306 HG13 -0.12 0.10 -0.26 -0.04 1.21 0.89 1ra5A1 ILE 306 HG23 -0.16 0.01 -0.30 -0.04 0.93 0.44 1ra5A1 ILE 306 HD13 -0.66 -0.03 -0.08 -0.04 0.88 0.07 1ra5A1 ASN 307 H -0.02 0.26 0.07 -0.55 8.53 8.29 1ra5A1 ASN 307 HA -0.23 0.02 0.41 -0.75 4.76 4.21 1ra5A1 ASN 307 HB2 -0.12 0.06 0.06 -0.04 2.88 2.84 1ra5A1 ASN 307 HB3 -0.04 0.05 0.11 -0.04 2.79 2.87 1ra5A1 ASN 307 HD21 -0.04 0.36 0.00 -0.04 7.03 7.31 1ra5A1 ASN 307 HD22 -0.05 -0.02 -0.12 -0.04 7.74 7.50 1ra5A1 VAL 308 H -0.05 0.25 0.23 -0.55 8.24 8.12 1ra5A1 VAL 308 HA 0.11 0.28 0.88 -0.75 4.13 4.65 1ra5A1 VAL 308 HB 0.02 0.01 -0.24 -0.04 2.12 1.86 1ra5A1 VAL 308 HG13 0.00 0.03 -0.05 -0.04 0.97 0.91 1ra5A1 VAL 308 HG23 0.08 -0.04 -0.16 -0.04 0.95 0.79 1ra5A1 CYS 309 H 0.06 0.47 0.34 -0.55 8.50 8.81 1ra5A1 CYS 309 HA -0.15 0.10 0.78 -0.75 4.58 4.56 1ra5A1 CYS 309 HB2 0.01 0.14 0.08 -0.04 2.97 3.16 1ra5A1 CYS 309 HB3 0.06 -0.01 -0.48 -0.04 2.97 2.49 1ra5A1 PHE 310 H 0.04 0.70 0.35 -0.55 8.34 8.87 1ra5A1 PHE 310 HA -0.05 0.30 1.26 -0.75 4.62 5.37 1ra5A1 PHE 310 HB2 -0.04 0.05 0.04 -0.04 3.15 3.16 1ra5A1 PHE 310 HB3 -0.06 -0.02 -0.07 -0.04 3.06 2.87 1ra5A1 PHE 310 HD2 -0.03 0.05 -0.16 -0.04 7.28 7.11 1ra5A1 PHE 310 HE2 -0.01 0.00 -0.07 -0.04 7.38 7.25 1ra5A1 PHE 310 HZ -0.01 0.03 -0.16 -0.04 7.32 7.14 1ra5A1 GLY 311 H 0.01 0.54 0.41 -0.55 8.43 8.85 1ra5A1 GLY 311 HA2 0.05 0.23 0.98 -0.51 4.01 4.76 1ra5A1 GLY 311 HA3 -0.00 -0.01 0.32 -0.51 4.01 3.81 1ra5A1 HIS 312 H 0.11 0.19 0.16 -0.55 8.41 8.32 1ra5A1 HIS 312 HA -0.11 0.07 0.66 -0.75 4.63 4.49 1ra5A1 HIS 312 HB2 -0.01 0.05 -0.03 -0.04 3.26 3.24 1ra5A1 HIS 312 HB3 0.01 0.04 -0.06 -0.04 3.20 3.14 1ra5A1 HIS 312 HD2 0.01 0.05 -0.16 -0.04 6.97 6.82 1ra5A1 HIS 312 HE1 0.25 0.09 0.07 -0.04 7.75 8.11 1ra5A1 ASP 313 H 0.08 0.49 0.13 -0.55 8.40 8.55 1ra5A1 ASP 313 HA 0.20 0.11 0.20 -0.75 4.63 4.38 1ra5A1 ASP 313 HB2 -0.20 -0.05 -0.30 -0.04 2.71 2.12 1ra5A1 ASP 313 HB3 -0.05 0.10 0.20 -0.04 2.70 2.92 1ra5A1 ALA 314 H 0.14 0.63 0.11 -0.55 8.40 8.73 1ra5A1 ALA 314 HA 0.17 0.08 0.85 -0.75 4.34 4.69 1ra5A1 ALA 314 HB3 0.26 0.00 -0.19 -0.04 1.41 1.44 1ra5A1 VAL 315 H 0.14 0.20 -0.01 -0.55 8.24 8.03 1ra5A1 VAL 315 HA 0.34 0.28 0.88 -0.75 4.13 4.88 1ra5A1 VAL 315 HB 0.01 -0.03 0.07 -0.04 2.12 2.13 1ra5A1 VAL 315 HG13 0.23 0.03 -0.18 -0.04 0.97 1.01 1ra5A1 VAL 315 HG23 -0.32 -0.04 -0.26 -0.04 0.95 0.29 1ra5A1 PHE 316 H 0.40 0.51 0.14 -0.55 8.34 8.84 1ra5A1 PHE 316 HA 0.11 0.13 0.43 -0.75 4.62 4.54 1ra5A1 PHE 316 HB2 0.16 0.09 -0.09 -0.04 3.15 3.26 1ra5A1 PHE 316 HB3 0.08 -0.05 0.14 -0.04 3.06 3.19 1ra5A1 PHE 316 HD2 0.07 0.08 -0.02 -0.04 7.28 7.37 1ra5A1 PHE 316 HE2 0.15 0.08 -0.04 -0.04 7.38 7.52 1ra5A1 PHE 316 HZ 0.23 0.02 -0.08 -0.04 7.32 7.46 1ra5A1 ASP 317 H 0.02 0.43 0.03 -0.55 8.40 8.33 1ra5A1 ASP 317 HA -0.24 0.13 0.57 -0.75 4.63 4.33 1ra5A1 ASP 317 HB2 -0.04 0.21 0.02 -0.04 2.71 2.87 1ra5A1 ASP 317 HB3 0.04 0.08 -0.47 -0.04 2.70 2.31 1ra5A1 PRO 318 HA -0.36 0.04 0.36 -0.51 4.44 3.97 1ra5A1 PRO 318 HB2 -2.01 -0.02 -0.01 -0.04 2.28 0.19 1ra5A1 PRO 318 HB3 -0.70 0.04 0.11 -0.04 2.02 1.43 1ra5A1 PRO 318 HG2 -0.33 0.03 0.02 -0.04 2.03 1.71 1ra5A1 PRO 318 HG3 -0.28 0.15 -0.03 -0.04 2.03 1.83 1ra5A1 PRO 318 HD2 -0.34 0.03 0.09 -0.04 3.68 3.42 1ra5A1 PRO 318 HD3 -0.17 0.26 0.09 -0.04 3.65 3.79 1ra5A1 TRP 319 H 0.09 0.03 -0.42 -0.55 7.97 7.13 1ra5A1 TRP 319 HA 0.07 0.23 0.78 -0.75 4.62 4.96 1ra5A1 TRP 319 HB2 -0.02 -0.03 -0.10 -0.04 3.23 3.04 1ra5A1 TRP 319 HB3 0.00 0.02 0.02 -0.04 3.23 3.24 1ra5A1 TRP 319 HD1 -0.09 0.01 -0.07 -0.04 7.22 7.03 1ra5A1 TRP 319 HE1 -0.09 0.13 -0.04 -0.04 10.20 10.16 1ra5A1 TRP 319 HE3 -0.22 -0.01 -0.11 -0.04 7.59 7.20 1ra5A1 TRP 319 HZ2 -0.06 -0.01 -0.22 -0.04 7.44 7.11 1ra5A1 TRP 319 HZ3 -0.64 0.01 -0.05 -0.04 7.13 6.40 1ra5A1 TRP 319 HH2 -0.71 -0.00 -0.07 -0.04 7.19 6.37 1ra5A1 TYR 320 H 0.20 0.37 -0.29 -0.55 8.29 8.01 1ra5A1 TYR 320 HA 0.10 0.22 0.52 -0.75 4.56 4.65 1ra5A1 TYR 320 HB2 0.22 0.08 -0.38 -0.04 3.06 2.93 1ra5A1 TYR 320 HB3 0.19 -0.14 -0.15 -0.04 2.98 2.84 1ra5A1 TYR 320 HD2 0.16 0.13 -0.02 -0.04 7.15 7.37 1ra5A1 TYR 320 HE2 0.08 0.04 -0.21 -0.04 6.85 6.73 1ra5A1 PRO 321 HA -0.03 0.06 0.50 -0.51 4.44 4.46 1ra5A1 PRO 321 HB2 0.10 0.06 0.09 -0.04 2.28 2.49 1ra5A1 PRO 321 HB3 0.20 0.01 0.05 -0.04 2.02 2.24 1ra5A1 PRO 321 HG2 -0.31 0.04 -0.05 -0.04 2.03 1.67 1ra5A1 PRO 321 HG3 -0.17 0.09 0.02 -0.04 2.03 1.92 1ra5A1 PRO 321 HD2 -0.59 0.13 0.14 -0.04 3.68 3.32 1ra5A1 PRO 321 HD3 -0.09 0.16 0.04 -0.04 3.65 3.72 1ra5A1 LEU 322 H -0.81 0.04 -0.40 -0.55 8.37 6.65 1ra5A1 LEU 322 HA 0.10 0.30 0.92 -0.75 4.35 4.92 1ra5A1 LEU 322 HB2 -0.52 -0.01 0.01 -0.04 1.64 1.08 1ra5A1 LEU 322 HB3 -0.00 -0.17 0.17 -0.04 1.64 1.60 1ra5A1 LEU 322 HG -0.24 -0.08 -0.38 -0.04 1.64 0.90 1ra5A1 LEU 322 HD13 -0.13 0.01 -0.03 -0.04 0.93 0.74 1ra5A1 LEU 322 HD23 -0.02 0.05 -0.00 -0.04 0.89 0.88 1ra5A1 GLY 323 H 0.18 0.13 0.09 -0.55 8.43 8.29 1ra5A1 GLY 323 HA2 0.40 -0.05 0.41 -0.51 4.01 4.26 1ra5A1 GLY 323 HA3 0.54 0.15 0.77 -0.51 4.01 4.96 1ra5A1 THR 324 H 0.24 0.02 0.16 -0.55 8.28 8.15 1ra5A1 THR 324 HA -0.05 0.27 0.64 -0.75 4.39 4.50 1ra5A1 THR 324 HB -0.32 0.10 0.16 -0.04 4.32 4.22 1ra5A1 THR 324 HG23 -0.27 0.01 -0.10 -0.04 1.22 0.81 1ra5A1 ALA 325 H 0.09 0.00 0.02 -0.55 8.40 7.97 1ra5A1 ALA 325 HA -0.23 -0.05 0.20 -0.75 4.34 3.51 1ra5A1 ALA 325 HB3 0.15 0.07 -0.07 -0.04 1.41 1.52 1ra5A1 ASN 326 H 0.22 -0.08 -0.14 -0.55 8.53 7.98 1ra5A1 ASN 326 HA 0.02 0.30 0.70 -0.75 4.76 5.03 1ra5A1 ASN 326 HB2 0.02 0.15 -0.10 -0.04 2.88 2.90 1ra5A1 ASN 326 HB3 0.03 -0.13 0.11 -0.04 2.79 2.76 1ra5A1 ASN 326 HD21 -0.03 0.16 -0.07 -0.04 7.03 7.05 1ra5A1 ASN 326 HD22 -0.03 0.06 -0.05 -0.04 7.74 7.68 1ra5A1 MET 327 H -0.14 0.41 0.17 -0.55 8.47 8.35 1ra5A1 MET 327 HA -0.06 -0.00 0.36 -0.75 4.52 4.06 1ra5A1 MET 327 HB2 -0.79 0.09 0.11 -0.04 2.15 1.52 1ra5A1 MET 327 HB3 -0.26 0.02 0.10 -0.04 2.03 1.84 1ra5A1 MET 327 HG2 -0.07 0.12 0.01 -0.04 2.63 2.65 1ra5A1 MET 327 HG3 -0.04 0.21 0.02 -0.04 2.56 2.71 1ra5A1 MET 327 HE3 0.04 -0.01 0.10 -0.04 2.10 2.19 1ra5A1 LEU 328 H -0.27 0.23 -0.10 -0.55 8.37 7.67 1ra5A1 LEU 328 HA -0.11 0.07 0.45 -0.75 4.35 4.00 1ra5A1 LEU 328 HB2 -0.08 0.06 0.00 -0.04 1.64 1.58 1ra5A1 LEU 328 HB3 -0.04 0.07 -0.02 -0.04 1.64 1.61 1ra5A1 LEU 328 HG -0.20 -0.02 -0.03 -0.04 1.64 1.34 1ra5A1 LEU 328 HD13 0.09 0.08 -0.09 -0.04 0.93 0.97 1ra5A1 LEU 328 HD23 0.05 -0.02 -0.10 -0.04 0.89 0.78 1ra5A1 GLN 329 H -0.07 0.15 -0.44 -0.55 8.47 7.56 1ra5A1 GLN 329 HA -0.07 0.15 0.50 -0.75 4.36 4.18 1ra5A1 GLN 329 HB2 -0.06 0.05 0.05 -0.04 2.15 2.14 1ra5A1 GLN 329 HB3 -0.03 0.08 0.11 -0.04 2.02 2.14 1ra5A1 GLN 329 HG2 -0.06 -0.05 -0.10 -0.04 2.40 2.15 1ra5A1 GLN 329 HG3 -0.12 0.07 0.04 -0.04 2.39 2.34 1ra5A1 GLN 329 HE21 -0.04 -0.00 -0.01 -0.04 6.97 6.88 1ra5A1 GLN 329 HE22 -0.09 0.09 -0.01 -0.04 7.69 7.64 1ra5A1 VAL 330 H -0.07 0.38 -0.08 -0.55 8.24 7.91 1ra5A1 VAL 330 HA -0.20 -0.04 0.41 -0.75 4.13 3.56 1ra5A1 VAL 330 HB -0.05 0.19 0.09 -0.04 2.12 2.32 1ra5A1 VAL 330 HG13 -0.17 -0.04 -0.24 -0.04 0.97 0.47 1ra5A1 VAL 330 HG23 -0.19 0.02 -0.07 -0.04 0.95 0.67 1ra5A1 LEU 331 H 0.01 0.66 -0.15 -0.55 8.37 8.34 1ra5A1 LEU 331 HA 0.34 -0.03 0.35 -0.75 4.35 4.25 1ra5A1 LEU 331 HB2 0.09 0.04 0.04 -0.04 1.64 1.77 1ra5A1 LEU 331 HB3 0.04 0.10 0.12 -0.04 1.64 1.86 1ra5A1 LEU 331 HG 0.09 0.01 -0.27 -0.04 1.64 1.42 1ra5A1 LEU 331 HD13 0.15 -0.03 0.00 -0.04 0.93 1.02 1ra5A1 LEU 331 HD23 0.03 -0.01 -0.20 -0.04 0.89 0.66 1ra5A1 HIS 332 H 0.12 0.55 -0.25 -0.55 8.41 8.28 1ra5A1 HIS 332 HA 0.08 -0.00 0.36 -0.75 4.63 4.32 1ra5A1 HIS 332 HB2 -0.02 0.13 0.16 -0.04 3.26 3.50 1ra5A1 HIS 332 HB3 -0.04 0.08 0.20 -0.04 3.20 3.39 1ra5A1 HIS 332 HD2 0.03 0.09 -0.02 -0.04 6.97 7.03 1ra5A1 HIS 332 HE1 -0.34 -0.03 -0.06 -0.04 7.75 7.28 1ra5A1 MET 333 H 0.06 0.49 -0.22 -0.55 8.47 8.25 1ra5A1 MET 333 HA -0.02 0.04 0.38 -0.75 4.52 4.17 1ra5A1 MET 333 HB2 -0.03 0.05 0.09 -0.04 2.15 2.22 1ra5A1 MET 333 HB3 -0.14 0.03 0.10 -0.04 2.03 1.98 1ra5A1 MET 333 HG2 -0.09 -0.02 -0.23 -0.04 2.63 2.24 1ra5A1 MET 333 HG3 -0.11 -0.06 -0.28 -0.04 2.56 2.07 1ra5A1 MET 333 HE3 -0.01 0.01 -0.01 -0.04 2.10 2.05 1ra5A1 GLY 334 H -0.20 0.58 -0.10 -0.55 8.43 8.17 1ra5A1 GLY 334 HA2 -0.26 -0.07 0.37 -0.51 4.01 3.54 1ra5A1 GLY 334 HA3 -0.57 0.05 0.28 -0.51 4.01 3.27 1ra5A1 LEU 335 H 0.09 0.72 -0.14 -0.55 8.37 8.49 1ra5A1 LEU 335 HA 0.08 -0.06 0.36 -0.75 4.35 3.98 1ra5A1 LEU 335 HB2 -0.04 0.11 0.06 -0.04 1.64 1.74 1ra5A1 LEU 335 HB3 -0.07 0.06 -0.06 -0.04 1.64 1.54 1ra5A1 LEU 335 HG 0.14 0.14 0.03 -0.04 1.64 1.90 1ra5A1 LEU 335 HD13 -0.01 -0.02 -0.04 -0.04 0.93 0.82 1ra5A1 LEU 335 HD23 0.04 0.00 -0.03 -0.04 0.89 0.86 1ra5A1 HIS 336 H 0.11 0.48 -0.25 -0.55 8.41 8.20 1ra5A1 HIS 336 HA -0.06 0.02 0.46 -0.75 4.63 4.29 1ra5A1 HIS 336 HB2 -0.12 0.13 0.20 -0.04 3.26 3.43 1ra5A1 HIS 336 HB3 -0.07 -0.03 -0.02 -0.04 3.20 3.04 1ra5A1 HIS 336 HD2 -0.07 -0.03 -0.01 -0.04 6.97 6.82 1ra5A1 HIS 336 HE1 -0.78 0.00 -0.03 -0.04 7.75 6.90 1ra5A1 VAL 337 H 0.04 0.65 0.06 -0.55 8.24 8.45 1ra5A1 VAL 337 HA 0.03 0.07 0.38 -0.75 4.13 3.87 1ra5A1 VAL 337 HB -0.04 -0.01 0.09 -0.04 2.12 2.12 1ra5A1 VAL 337 HG13 -0.02 -0.01 -0.05 -0.04 0.97 0.84 1ra5A1 VAL 337 HG23 -0.02 0.04 0.05 -0.04 0.95 0.98 1ra5A1 CYS 338 H 0.04 0.58 -0.23 -0.55 8.50 8.35 1ra5A1 CYS 338 HA 0.06 0.08 0.56 -0.75 4.58 4.53 1ra5A1 CYS 338 HB2 0.11 0.14 0.00 -0.04 2.97 3.18 1ra5A1 CYS 338 HB3 0.09 -0.18 0.09 -0.04 2.97 2.93 1ra5A1 GLN 339 H 0.02 0.36 -0.63 -0.55 8.47 7.68 1ra5A1 GLN 339 HA -0.02 0.10 0.31 -0.75 4.36 3.99 1ra5A1 GLN 339 HB2 0.02 0.09 -0.16 -0.04 2.15 2.06 1ra5A1 GLN 339 HB3 0.01 -0.11 0.20 -0.04 2.02 2.07 1ra5A1 GLN 339 HG2 0.01 0.02 0.05 -0.04 2.40 2.43 1ra5A1 GLN 339 HG3 0.03 0.15 -0.16 -0.04 2.39 2.37 1ra5A1 GLN 339 HE21 0.03 -0.05 0.01 -0.04 6.97 6.91 1ra5A1 GLN 339 HE22 0.03 0.04 0.01 -0.04 7.69 7.73 1ra5A1 LEU 340 H 0.00 0.51 -0.17 -0.55 8.37 8.18 1ra5A1 LEU 340 HA 0.01 0.05 0.63 -0.75 4.35 4.29 1ra5A1 LEU 340 HB2 0.04 0.02 0.09 -0.04 1.64 1.75 1ra5A1 LEU 340 HB3 0.01 -0.03 0.05 -0.04 1.64 1.63 1ra5A1 LEU 340 HG 0.04 0.11 -0.24 -0.04 1.64 1.51 1ra5A1 LEU 340 HD13 0.07 -0.01 -0.15 -0.04 0.93 0.80 1ra5A1 LEU 340 HD23 0.02 -0.01 -0.02 -0.04 0.89 0.84 1ra5A1 MET 341 H -0.01 0.34 -0.42 -0.55 8.47 7.83 1ra5A1 MET 341 HA -0.05 0.23 0.75 -0.75 4.52 4.69 1ra5A1 MET 341 HB2 -0.03 0.02 -0.05 -0.04 2.15 2.05 1ra5A1 MET 341 HB3 -0.05 -0.01 0.07 -0.04 2.03 2.00 1ra5A1 MET 341 HG2 -0.11 -0.03 -0.34 -0.04 2.63 2.12 1ra5A1 MET 341 HG3 -0.13 0.03 -0.06 -0.04 2.56 2.36 1ra5A1 MET 341 HE3 -0.34 -0.01 -0.04 -0.04 2.10 1.68 1ra5A1 GLY 342 H 0.01 0.07 -0.12 -0.55 8.43 7.85 1ra5A1 GLY 342 HA2 0.05 0.17 0.60 -0.51 4.01 4.33 1ra5A1 GLY 342 HA3 0.04 0.01 0.30 -0.51 4.01 3.86 1ra5A1 TYR 343 H 0.16 0.19 0.16 -0.55 8.29 8.24 1ra5A1 TYR 343 HA 0.07 0.14 0.32 -0.75 4.56 4.34 1ra5A1 TYR 343 HB2 -0.10 0.08 0.14 -0.04 3.06 3.14 1ra5A1 TYR 343 HB3 -0.06 -0.03 0.15 -0.04 2.98 2.99 1ra5A1 TYR 343 HD2 -0.42 0.03 -0.09 -0.04 7.15 6.62 1ra5A1 TYR 343 HE2 -0.79 0.03 -0.03 -0.04 6.85 6.01 1ra5A1 GLY 344 H 0.13 0.11 -0.11 -0.55 8.43 8.01 1ra5A1 GLY 344 HA2 -0.01 0.07 0.40 -0.51 4.01 3.96 1ra5A1 GLY 344 HA3 0.05 0.11 0.25 -0.51 4.01 3.91 1ra5A1 GLN 345 H 0.01 0.03 -0.39 -0.55 8.47 7.57 1ra5A1 GLN 345 HA -0.01 0.08 0.33 -0.75 4.36 4.02 1ra5A1 GLN 345 HB2 0.01 0.03 -0.13 -0.04 2.15 2.02 1ra5A1 GLN 345 HB3 0.00 0.07 -0.08 -0.04 2.02 1.97 1ra5A1 GLN 345 HG2 0.01 0.09 -0.02 -0.04 2.40 2.43 1ra5A1 GLN 345 HG3 0.02 -0.11 -0.02 -0.04 2.39 2.23 1ra5A1 GLN 345 HE21 0.01 0.07 0.03 -0.04 6.97 7.05 1ra5A1 GLN 345 HE22 0.01 0.04 -0.01 -0.04 7.69 7.70 1ra5A1 ILE 346 H -0.01 0.53 -0.26 -0.55 8.25 7.96 1ra5A1 ILE 346 HA -0.02 0.11 0.43 -0.75 4.18 3.95 1ra5A1 ILE 346 HB 0.11 0.03 0.09 -0.04 1.89 2.08 1ra5A1 ILE 346 HG12 -0.05 0.02 0.01 -0.04 1.49 1.42 1ra5A1 ILE 346 HG13 0.00 0.06 -0.06 -0.04 1.21 1.17 1ra5A1 ILE 346 HG23 -0.11 -0.03 -0.13 -0.04 0.93 0.63 1ra5A1 ILE 346 HD13 0.09 -0.02 -0.12 -0.04 0.88 0.78 1ra5A1 ASN 347 H -0.15 0.66 -0.04 -0.55 8.53 8.45 1ra5A1 ASN 347 HA -0.01 -0.14 0.30 -0.75 4.76 4.15 1ra5A1 ASN 347 HB2 -0.47 0.08 0.15 -0.04 2.88 2.61 1ra5A1 ASN 347 HB3 -0.12 0.12 0.15 -0.04 2.79 2.90 1ra5A1 ASN 347 HD21 0.05 -0.02 0.04 -0.04 7.03 7.06 1ra5A1 ASN 347 HD22 0.01 0.10 -0.03 -0.04 7.74 7.79 1ra5A1 ASP 348 H -0.04 0.66 -0.23 -0.55 8.40 8.24 1ra5A1 ASP 348 HA -0.02 0.02 0.50 -0.75 4.63 4.38 1ra5A1 ASP 348 HB2 -0.02 0.11 0.06 -0.04 2.71 2.81 1ra5A1 ASP 348 HB3 -0.03 -0.05 0.13 -0.04 2.70 2.71 1ra5A1 GLY 349 H -0.03 0.41 -0.78 -0.55 8.43 7.49 1ra5A1 GLY 349 HA2 -0.08 0.02 0.35 -0.51 4.01 3.79 1ra5A1 GLY 349 HA3 -0.02 0.14 0.29 -0.51 4.01 3.92 1ra5A1 LEU 350 H 0.00 0.26 -0.32 -0.55 8.37 7.77 1ra5A1 LEU 350 HA 0.07 0.06 0.32 -0.75 4.35 4.04 1ra5A1 LEU 350 HB2 0.05 0.02 0.03 -0.04 1.64 1.71 1ra5A1 LEU 350 HB3 0.11 0.03 -0.01 -0.04 1.64 1.73 1ra5A1 LEU 350 HG 0.06 0.01 0.10 -0.04 1.64 1.77 1ra5A1 LEU 350 HD13 0.07 0.01 -0.04 -0.04 0.93 0.93 1ra5A1 LEU 350 HD23 0.19 0.01 -0.03 -0.04 0.89 1.01 1ra5A1 ASN 351 H -0.08 0.57 -0.29 -0.55 8.53 8.18 1ra5A1 ASN 351 HA -0.02 -0.07 0.49 -0.75 4.76 4.40 1ra5A1 ASN 351 HB2 -0.38 0.18 0.13 -0.04 2.88 2.77 1ra5A1 ASN 351 HB3 -0.74 -0.05 0.07 -0.04 2.79 2.04 1ra5A1 ASN 351 HD21 -0.02 -0.02 0.05 -0.04 7.03 6.99 1ra5A1 ASN 351 HD22 -0.08 0.05 0.07 -0.04 7.74 7.75 1ra5A1 LEU 352 H -0.22 0.54 -0.23 -0.55 8.37 7.91 1ra5A1 LEU 352 HA -0.27 0.12 0.50 -0.75 4.35 3.96 1ra5A1 LEU 352 HB2 -0.33 0.19 0.10 -0.04 1.64 1.57 1ra5A1 LEU 352 HB3 -0.80 -0.15 0.09 -0.04 1.64 0.74 1ra5A1 LEU 352 HG -0.32 0.00 0.05 -0.04 1.64 1.33 1ra5A1 LEU 352 HD13 -0.49 -0.01 -0.02 -0.04 0.93 0.37 1ra5A1 LEU 352 HD23 -0.34 0.02 -0.06 -0.04 0.89 0.46 1ra5A1 ILE 353 H -0.02 0.40 -0.40 -0.55 8.25 7.68 1ra5A1 ILE 353 HA 0.04 0.22 0.98 -0.75 4.18 4.66 1ra5A1 ILE 353 HB -0.02 -0.02 0.23 -0.04 1.89 2.04 1ra5A1 ILE 353 HG12 -0.09 -0.08 -0.10 -0.04 1.49 1.19 1ra5A1 ILE 353 HG13 0.03 -0.01 0.00 -0.04 1.21 1.20 1ra5A1 ILE 353 HG23 0.05 0.02 -0.09 -0.04 0.93 0.86 1ra5A1 ILE 353 HD13 0.42 0.04 -0.14 -0.04 0.88 1.16 1ra5A1 THR 354 H 0.02 0.16 -0.19 -0.55 8.28 7.72 1ra5A1 THR 354 HA 0.14 0.31 0.89 -0.75 4.39 4.98 1ra5A1 THR 354 HB -0.03 0.05 0.05 -0.04 4.32 4.35 1ra5A1 THR 354 HG23 0.16 0.03 -0.21 -0.04 1.22 1.15 1ra5A1 HIS 355 H 0.03 0.14 0.19 -0.55 8.41 8.22 1ra5A1 HIS 355 HA 0.06 0.09 0.28 -0.75 4.63 4.31 1ra5A1 HIS 355 HB2 0.09 -0.04 0.19 -0.04 3.26 3.46 1ra5A1 HIS 355 HB3 0.13 0.07 0.02 -0.04 3.20 3.37 1ra5A1 HIS 355 HD2 0.04 -0.05 0.07 -0.04 6.97 6.99 1ra5A1 HIS 355 HE1 0.02 -0.03 0.04 -0.04 7.75 7.73 1ra5A1 HIS 356 H 0.12 0.52 0.04 -0.55 8.41 8.54 1ra5A1 HIS 356 HA -0.01 0.08 0.39 -0.75 4.63 4.34 1ra5A1 HIS 356 HB2 -0.05 0.02 0.10 -0.04 3.26 3.29 1ra5A1 HIS 356 HB3 -0.04 0.02 -0.13 -0.04 3.20 3.00 1ra5A1 HIS 356 HD2 0.04 -0.08 -0.10 -0.04 6.97 6.78 1ra5A1 HIS 356 HE1 -0.04 -0.01 -0.02 -0.04 7.75 7.63 1ra5A1 SER 357 H 0.01 0.17 -0.38 -0.55 8.46 7.71 1ra5A1 SER 357 HA -0.03 0.03 0.37 -0.75 4.49 4.10 1ra5A1 SER 357 HB2 -0.05 0.18 -0.15 -0.04 3.95 3.89 1ra5A1 SER 357 HB3 -0.03 -0.06 -0.15 -0.04 3.93 3.65 1ra5A1 ALA 358 H -0.28 0.46 -0.22 -0.55 8.40 7.82 1ra5A1 ALA 358 HA -0.45 0.02 0.31 -0.75 4.34 3.47 1ra5A1 ALA 358 HB3 -1.06 0.04 -0.03 -0.04 1.41 0.32 1ra5A1 ARG 359 H -0.11 0.41 -0.28 -0.55 8.46 7.94 1ra5A1 ARG 359 HA -0.08 0.07 0.41 -0.75 4.34 3.99 1ra5A1 ARG 359 HB2 -0.03 -0.01 0.08 -0.04 1.90 1.90 1ra5A1 ARG 359 HB3 -0.05 0.09 0.10 -0.04 1.80 1.90 1ra5A1 ARG 359 HG2 -0.06 0.06 -0.18 -0.04 1.67 1.45 1ra5A1 ARG 359 HG3 -0.05 0.01 0.03 -0.04 1.67 1.62 1ra5A1 ARG 359 HD2 -0.05 -0.04 -0.02 -0.04 3.22 3.08 1ra5A1 ARG 359 HD3 -0.09 -0.06 -0.03 -0.04 3.22 3.00 1ra5A1 THR 360 H -0.07 0.34 -0.27 -0.55 8.28 7.73 1ra5A1 THR 360 HA -0.07 0.07 0.35 -0.75 4.39 3.99 1ra5A1 THR 360 HB -0.06 0.10 0.05 -0.04 4.32 4.37 1ra5A1 THR 360 HG23 -0.06 -0.04 -0.24 -0.04 1.22 0.83 1ra5A1 LEU 361 H -0.12 0.37 -0.41 -0.55 8.37 7.66 1ra5A1 LEU 361 HA -0.10 0.08 0.52 -0.75 4.35 4.09 1ra5A1 LEU 361 HB2 -0.15 0.07 0.00 -0.04 1.64 1.52 1ra5A1 LEU 361 HB3 -0.11 -0.03 -0.02 -0.04 1.64 1.44 1ra5A1 LEU 361 HG -0.09 -0.02 -0.11 -0.04 1.64 1.39 1ra5A1 LEU 361 HD13 -0.08 0.02 -0.23 -0.04 0.93 0.60 1ra5A1 LEU 361 HD23 -0.04 -0.02 -0.29 -0.04 0.89 0.50 1ra5A1 ASN 362 H -0.09 0.40 -0.63 -0.55 8.53 7.66 1ra5A1 ASN 362 HA -0.07 0.06 0.27 -0.75 4.76 4.27 1ra5A1 ASN 362 HB2 -0.06 0.09 -0.20 -0.04 2.88 2.66 1ra5A1 ASN 362 HB3 -0.06 0.04 0.07 -0.04 2.79 2.81 1ra5A1 ASN 362 HD21 -0.03 -0.07 -0.04 -0.04 7.03 6.84 1ra5A1 ASN 362 HD22 -0.04 -0.00 -0.00 -0.04 7.74 7.65 1ra5A1 LEU 363 H -0.14 0.45 -0.18 -0.55 8.37 7.95 1ra5A1 LEU 363 HA -0.08 0.05 0.35 -0.75 4.35 3.93 1ra5A1 LEU 363 HB2 -0.22 -0.04 -0.07 -0.04 1.64 1.27 1ra5A1 LEU 363 HB3 -0.15 -0.10 -0.13 -0.04 1.64 1.22 1ra5A1 LEU 363 HG -0.26 0.10 -0.06 -0.04 1.64 1.37 1ra5A1 LEU 363 HD13 -0.82 -0.03 -0.08 -0.04 0.93 -0.04 1ra5A1 LEU 363 HD23 -0.12 0.03 -0.12 -0.04 0.89 0.64 1ra5A1 GLN 364 H -0.02 0.11 0.15 -0.55 8.47 8.17 1ra5A1 GLN 364 HA 0.00 0.21 0.75 -0.75 4.36 4.56 1ra5A1 GLN 364 HB2 0.00 -0.02 0.04 -0.04 2.15 2.13 1ra5A1 GLN 364 HB3 0.00 -0.03 0.12 -0.04 2.02 2.07 1ra5A1 GLN 364 HG2 -0.02 0.12 0.04 -0.04 2.40 2.50 1ra5A1 GLN 364 HG3 -0.01 -0.03 0.02 -0.04 2.39 2.33 1ra5A1 GLN 364 HE21 -0.02 -0.09 -0.14 -0.04 6.97 6.68 1ra5A1 GLN 364 HE22 -0.03 0.58 -0.13 -0.04 7.69 8.07 1ra5A1 ASP 365 H 0.03 0.09 -0.17 -0.55 8.40 7.81 1ra5A1 ASP 365 HA 0.04 0.17 0.75 -0.75 4.63 4.83 1ra5A1 ASP 365 HB2 0.03 0.05 -0.08 -0.04 2.71 2.67 1ra5A1 ASP 365 HB3 0.06 -0.00 0.20 -0.04 2.70 2.91 1ra5A1 TYR 366 H 0.10 0.32 -0.08 -0.55 8.29 8.08 1ra5A1 TYR 366 HA -0.01 0.12 0.75 -0.75 4.56 4.66 1ra5A1 TYR 366 HB2 -0.15 0.02 -0.34 -0.04 3.06 2.55 1ra5A1 TYR 366 HB3 -0.06 0.03 -0.12 -0.04 2.98 2.79 1ra5A1 TYR 366 HD2 -0.12 0.03 -0.18 -0.04 7.15 6.84 1ra5A1 TYR 366 HE2 -0.30 -0.00 -0.16 -0.04 6.85 6.34 1ra5A1 GLY 367 H -0.51 0.19 0.12 -0.55 8.43 7.67 1ra5A1 GLY 367 HA2 -0.22 -0.04 0.36 -0.51 4.01 3.60 1ra5A1 GLY 367 HA3 0.02 0.23 0.83 -0.51 4.01 4.59 1ra5A1 ILE 368 H -0.05 0.13 0.07 -0.55 8.25 7.85 1ra5A1 ILE 368 HA -0.08 0.15 0.60 -0.75 4.18 4.10 1ra5A1 ILE 368 HB -0.09 -0.01 0.17 -0.04 1.89 1.92 1ra5A1 ILE 368 HG12 -0.11 0.09 -0.17 -0.04 1.49 1.26 1ra5A1 ILE 368 HG13 -0.11 -0.09 -0.03 -0.04 1.21 0.94 1ra5A1 ILE 368 HG23 -0.07 -0.00 -0.15 -0.04 0.93 0.67 1ra5A1 ILE 368 HD13 -0.08 0.00 -0.27 -0.04 0.88 0.49 1ra5A1 ALA 369 H -0.04 0.48 0.08 -0.55 8.40 8.37 1ra5A1 ALA 369 HA -0.03 0.05 0.56 -0.75 4.34 4.17 1ra5A1 ALA 369 HB3 -0.02 0.03 -0.15 -0.04 1.41 1.23 1ra5A1 ALA 370 H -0.00 0.08 0.05 -0.55 8.40 7.98 1ra5A1 ALA 370 HA 0.01 0.15 0.24 -0.75 4.34 3.99 1ra5A1 ALA 370 HB3 0.02 0.00 0.01 -0.04 1.41 1.40 1ra5A1 GLY 371 H 0.01 0.74 0.32 -0.55 8.43 8.95 1ra5A1 GLY 371 HA2 0.00 -0.03 0.38 -0.51 4.01 3.85 1ra5A1 GLY 371 HA3 0.00 0.12 0.73 -0.51 4.01 4.35 1ra5A1 ASN 372 H -0.00 0.40 -0.29 -0.55 8.53 8.09 1ra5A1 ASN 372 HA 0.00 0.07 0.57 -0.75 4.76 4.65 1ra5A1 ASN 372 HB2 -0.02 0.11 0.12 -0.04 2.88 3.06 1ra5A1 ASN 372 HB3 -0.02 0.04 0.03 -0.04 2.79 2.79 1ra5A1 ASN 372 HD21 0.01 0.02 -0.23 -0.04 7.03 6.79 1ra5A1 ASN 372 HD22 -0.03 0.34 -0.26 -0.04 7.74 7.75 1ra5A1 SER 373 H 0.00 0.10 0.16 -0.55 8.46 8.18 1ra5A1 SER 373 HA -0.01 0.16 0.54 -0.75 4.49 4.43 1ra5A1 SER 373 HB2 0.01 -0.01 0.10 -0.04 3.95 4.01 1ra5A1 SER 373 HB3 -0.01 -0.01 0.08 -0.04 3.93 3.96 1ra5A1 ALA 374 H -0.01 0.76 0.20 -0.55 8.40 8.80 1ra5A1 ALA 374 HA -0.03 0.14 0.36 -0.75 4.34 4.06 1ra5A1 ALA 374 HB3 -0.01 -0.01 -0.27 -0.04 1.41 1.07 1ra5A1 ASN 375 H -0.04 0.63 -0.01 -0.55 8.53 8.56 1ra5A1 ASN 375 HA -0.02 0.30 0.95 -0.75 4.76 5.24 1ra5A1 ASN 375 HB2 -0.02 -0.01 0.18 -0.04 2.88 2.99 1ra5A1 ASN 375 HB3 -0.00 0.06 0.11 -0.04 2.79 2.92 1ra5A1 ASN 375 HD21 0.03 0.00 0.00 -0.04 7.03 7.03 1ra5A1 ASN 375 HD22 0.10 0.07 0.05 -0.04 7.74 7.91 1ra5A1 LEU 376 H -0.03 0.70 0.32 -0.55 8.37 8.81 1ra5A1 LEU 376 HA -0.11 0.09 0.69 -0.75 4.35 4.26 1ra5A1 LEU 376 HB2 -0.07 0.05 -0.02 -0.04 1.64 1.55 1ra5A1 LEU 376 HB3 -0.09 0.06 -0.30 -0.04 1.64 1.28 1ra5A1 LEU 376 HG -0.04 -0.03 -0.31 -0.04 1.64 1.22 1ra5A1 LEU 376 HD13 -0.03 -0.01 -0.38 -0.04 0.93 0.47 1ra5A1 LEU 376 HD23 -0.04 -0.01 -0.29 -0.04 0.89 0.51 1ra5A1 ILE 377 H -0.11 0.72 0.34 -0.55 8.25 8.65 1ra5A1 ILE 377 HA -0.01 0.22 1.07 -0.75 4.18 4.72 1ra5A1 ILE 377 HB -0.08 0.03 0.13 -0.04 1.89 1.93 1ra5A1 ILE 377 HG12 -0.29 0.13 -0.15 -0.04 1.49 1.14 1ra5A1 ILE 377 HG13 -0.26 -0.08 -0.21 -0.04 1.21 0.62 1ra5A1 ILE 377 HG23 -0.06 -0.01 -0.07 -0.04 0.93 0.75 1ra5A1 ILE 377 HD13 -0.84 -0.01 -0.02 -0.04 0.88 -0.02 1ra5A1 ILE 378 H 0.04 0.63 0.34 -0.55 8.25 8.71 1ra5A1 ILE 378 HA 0.01 0.32 1.06 -0.75 4.18 4.82 1ra5A1 ILE 378 HB 0.20 -0.11 0.15 -0.04 1.89 2.09 1ra5A1 ILE 378 HG12 0.03 0.04 -0.20 -0.04 1.49 1.33 1ra5A1 ILE 378 HG13 0.05 -0.04 -0.36 -0.04 1.21 0.82 1ra5A1 ILE 378 HG23 0.11 -0.00 -0.18 -0.04 0.93 0.81 1ra5A1 ILE 378 HD13 0.05 -0.01 -0.20 -0.04 0.88 0.68 1ra5A1 LEU 379 H 0.01 0.73 0.35 -0.55 8.37 8.92 1ra5A1 LEU 379 HA 0.03 0.22 0.98 -0.75 4.35 4.83 1ra5A1 LEU 379 HB2 0.04 -0.11 0.12 -0.04 1.64 1.65 1ra5A1 LEU 379 HB3 0.06 0.04 -0.01 -0.04 1.64 1.69 1ra5A1 LEU 379 HG -0.05 0.05 -0.11 -0.04 1.64 1.49 1ra5A1 LEU 379 HD13 0.12 -0.03 -0.10 -0.04 0.93 0.89 1ra5A1 LEU 379 HD23 0.03 0.04 -0.20 -0.04 0.89 0.72 1ra5A1 PRO 380 HA 0.04 0.14 0.56 -0.51 4.44 4.67 1ra5A1 PRO 380 HB2 0.03 0.01 0.23 -0.04 2.28 2.50 1ra5A1 PRO 380 HB3 0.01 0.04 0.13 -0.04 2.02 2.16 1ra5A1 PRO 380 HG2 0.03 -0.01 0.13 -0.04 2.03 2.13 1ra5A1 PRO 380 HG3 0.00 0.06 0.10 -0.04 2.03 2.15 1ra5A1 PRO 380 HD2 0.03 0.30 0.24 -0.04 3.68 4.21 1ra5A1 PRO 380 HD3 0.01 0.02 0.25 -0.04 3.65 3.89 1ra5A1 ALA 381 H 0.05 0.56 0.16 -0.55 8.40 8.62 1ra5A1 ALA 381 HA 0.06 0.14 0.66 -0.75 4.34 4.45 1ra5A1 ALA 381 HB3 0.06 -0.02 -0.19 -0.04 1.41 1.22 1ra5A1 GLU 382 H 0.09 0.07 0.15 -0.55 8.60 8.37 1ra5A1 GLU 382 HA 0.07 0.34 0.57 -0.75 4.29 4.52 1ra5A1 GLU 382 HB2 0.11 -0.12 0.10 -0.04 2.09 2.13 1ra5A1 GLU 382 HB3 0.08 0.02 0.09 -0.04 1.99 2.15 1ra5A1 GLU 382 HG2 0.06 0.16 0.01 -0.04 2.34 2.53 1ra5A1 GLU 382 HG3 0.08 -0.04 0.07 -0.04 2.34 2.41 1ra5A1 ASN 383 H 0.10 0.13 0.04 -0.55 8.53 8.26 1ra5A1 ASN 383 HA 0.08 0.23 0.42 -0.75 4.76 4.73 1ra5A1 ASN 383 HB2 0.10 -0.13 0.18 -0.04 2.88 2.99 1ra5A1 ASN 383 HB3 0.10 0.31 0.00 -0.04 2.79 3.16 1ra5A1 ASN 383 HD21 0.19 0.02 -0.06 -0.04 7.03 7.14 1ra5A1 ASN 383 HD22 0.13 0.17 -0.13 -0.04 7.74 7.87 1ra5A1 GLY 384 H 0.06 0.23 0.18 -0.55 8.43 8.35 1ra5A1 GLY 384 HA2 0.06 0.10 0.42 -0.51 4.01 4.09 1ra5A1 GLY 384 HA3 0.04 0.31 0.45 -0.51 4.01 4.31 1ra5A1 PHE 385 H 0.13 0.07 -0.08 -0.55 8.34 7.91 1ra5A1 PHE 385 HA -0.09 0.15 0.29 -0.75 4.62 4.22 1ra5A1 PHE 385 HB2 -0.45 0.02 0.08 -0.04 3.15 2.75 1ra5A1 PHE 385 HB3 -0.05 -0.06 0.06 -0.04 3.06 2.96 1ra5A1 PHE 385 HD2 -0.10 -0.01 -0.12 -0.04 7.28 7.00 1ra5A1 PHE 385 HE2 0.09 0.04 -0.05 -0.04 7.38 7.42 1ra5A1 PHE 385 HZ 0.12 0.04 -0.03 -0.04 7.32 7.41 1ra5A1 ASP 386 H 0.24 0.03 -0.24 -0.55 8.40 7.87 1ra5A1 ASP 386 HA 0.08 0.11 0.41 -0.75 4.63 4.47 1ra5A1 ASP 386 HB2 0.23 0.00 0.11 -0.04 2.71 3.01 1ra5A1 ASP 386 HB3 0.12 -0.12 0.17 -0.04 2.70 2.83 1ra5A1 ALA 387 H 0.06 0.46 -0.14 -0.55 8.40 8.23 1ra5A1 ALA 387 HA 0.04 0.07 0.33 -0.75 4.34 4.02 1ra5A1 ALA 387 HB3 0.07 0.02 0.02 -0.04 1.41 1.48 1ra5A1 LEU 388 H -0.04 0.48 -0.23 -0.55 8.37 8.03 1ra5A1 LEU 388 HA -0.01 0.02 0.44 -0.75 4.35 4.05 1ra5A1 LEU 388 HB2 -0.03 0.02 0.10 -0.04 1.64 1.70 1ra5A1 LEU 388 HB3 -0.16 0.06 0.16 -0.04 1.64 1.66 1ra5A1 LEU 388 HG -0.02 -0.01 -0.05 -0.04 1.64 1.51 1ra5A1 LEU 388 HD13 -0.04 -0.00 -0.23 -0.04 0.93 0.62 1ra5A1 LEU 388 HD23 0.07 -0.03 -0.02 -0.04 0.89 0.87 1ra5A1 ARG 389 H -0.26 0.62 -0.00 -0.55 8.46 8.26 1ra5A1 ARG 389 HA -0.11 0.00 0.33 -0.75 4.34 3.81 1ra5A1 ARG 389 HB2 -0.63 -0.04 0.11 -0.04 1.90 1.29 1ra5A1 ARG 389 HB3 -0.18 0.02 0.14 -0.04 1.80 1.74 1ra5A1 ARG 389 HG2 -0.04 0.07 -0.17 -0.04 1.67 1.49 1ra5A1 ARG 389 HG3 -0.08 -0.04 0.04 -0.04 1.67 1.55 1ra5A1 ARG 389 HD2 0.08 -0.02 -0.02 -0.04 3.22 3.22 1ra5A1 ARG 389 HD3 0.00 -0.07 -0.02 -0.04 3.22 3.09 1ra5A1 ARG 390 H -0.05 0.47 -0.19 -0.55 8.46 8.14 1ra5A1 ARG 390 HA -0.07 0.14 0.66 -0.75 4.34 4.31 1ra5A1 ARG 390 HB2 0.01 0.06 0.07 -0.04 1.90 2.00 1ra5A1 ARG 390 HB3 0.01 0.00 0.08 -0.04 1.80 1.85 1ra5A1 ARG 390 HG2 0.04 0.02 -0.04 -0.04 1.67 1.65 1ra5A1 ARG 390 HG3 0.03 -0.10 -0.01 -0.04 1.67 1.55 1ra5A1 ARG 390 HD2 0.11 0.13 -0.00 -0.04 3.22 3.42 1ra5A1 ARG 390 HD3 0.11 0.06 -0.18 -0.04 3.22 3.17 1ra5A1 GLN 391 H -0.05 0.26 -0.50 -0.55 8.47 7.63 1ra5A1 GLN 391 HA -0.04 -0.03 0.29 -0.75 4.36 3.83 1ra5A1 GLN 391 HB2 -0.11 0.10 -0.17 -0.04 2.15 1.93 1ra5A1 GLN 391 HB3 -0.09 -0.12 0.12 -0.04 2.02 1.89 1ra5A1 GLN 391 HG2 -0.12 0.22 -0.11 -0.04 2.40 2.35 1ra5A1 GLN 391 HG3 -0.21 -0.09 -0.06 -0.04 2.39 1.99 1ra5A1 GLN 391 HE21 -0.01 0.07 -0.10 -0.04 6.97 6.90 1ra5A1 GLN 391 HE22 -0.01 0.58 0.16 -0.04 7.69 8.37 1ra5A1 VAL 392 H 0.01 0.22 -0.06 -0.55 8.24 7.86 1ra5A1 VAL 392 HA -0.00 0.14 0.34 -0.75 4.13 3.86 1ra5A1 VAL 392 HB 0.03 0.09 0.07 -0.04 2.12 2.27 1ra5A1 VAL 392 HG13 0.03 0.01 -0.07 -0.04 0.97 0.89 1ra5A1 VAL 392 HG23 0.06 -0.02 -0.10 -0.04 0.95 0.85 1ra5A1 PRO 393 HA 0.03 0.07 0.54 -0.51 4.44 4.57 1ra5A1 PRO 393 HB2 -0.01 0.09 0.01 -0.04 2.28 2.33 1ra5A1 PRO 393 HB3 -0.02 0.01 0.08 -0.04 2.02 2.05 1ra5A1 PRO 393 HG2 -0.01 0.03 -0.12 -0.04 2.03 1.89 1ra5A1 PRO 393 HG3 -0.02 -0.01 -0.00 -0.04 2.03 1.96 1ra5A1 PRO 393 HD2 0.01 0.07 0.22 -0.04 3.68 3.94 1ra5A1 PRO 393 HD3 -0.01 0.17 0.18 -0.04 3.65 3.95 1ra5A1 VAL 394 H 0.04 0.20 0.09 -0.55 8.24 8.03 1ra5A1 VAL 394 HA 0.05 0.12 0.75 -0.75 4.13 4.29 1ra5A1 VAL 394 HB 0.06 0.14 0.05 -0.04 2.12 2.34 1ra5A1 VAL 394 HG13 0.03 -0.04 -0.29 -0.04 0.97 0.63 1ra5A1 VAL 394 HG23 0.19 -0.01 -0.27 -0.04 0.95 0.81 1ra5A1 ARG 395 H -0.01 0.41 0.33 -0.55 8.46 8.65 1ra5A1 ARG 395 HA -0.18 0.13 0.53 -0.75 4.34 4.07 1ra5A1 ARG 395 HB2 -0.05 -0.02 0.12 -0.04 1.90 1.90 1ra5A1 ARG 395 HB3 -0.01 0.02 0.09 -0.04 1.80 1.86 1ra5A1 ARG 395 HG2 -0.05 -0.02 -0.03 -0.04 1.67 1.53 1ra5A1 ARG 395 HG3 -0.81 -0.04 -0.13 -0.04 1.67 0.64 1ra5A1 ARG 395 HD2 -0.24 0.30 0.24 -0.04 3.22 3.48 1ra5A1 ARG 395 HD3 -0.09 -0.04 0.10 -0.04 3.22 3.14 1ra5A1 TYR 396 H 0.06 0.28 0.16 -0.55 8.29 8.24 1ra5A1 TYR 396 HA 0.02 0.32 0.84 -0.75 4.56 4.99 1ra5A1 TYR 396 HB2 0.00 -0.10 -0.01 -0.04 3.06 2.91 1ra5A1 TYR 396 HB3 0.01 0.02 -0.06 -0.04 2.98 2.92 1ra5A1 TYR 396 HD2 0.02 0.00 -0.03 -0.04 7.15 7.10 1ra5A1 TYR 396 HE2 0.02 0.01 -0.04 -0.04 6.85 6.79 1ra5A1 SER 397 H 0.15 0.64 0.32 -0.55 8.46 9.02 1ra5A1 SER 397 HA 0.05 0.16 1.04 -0.75 4.49 4.99 1ra5A1 SER 397 HB2 0.07 -0.00 -0.01 -0.04 3.95 3.97 1ra5A1 SER 397 HB3 0.10 -0.06 0.13 -0.04 3.93 4.06 1ra5A1 VAL 398 H 0.03 0.87 0.38 -0.55 8.24 8.96 1ra5A1 VAL 398 HA 0.04 0.26 0.89 -0.75 4.13 4.57 1ra5A1 VAL 398 HB -0.01 0.01 0.00 -0.04 2.12 2.09 1ra5A1 VAL 398 HG13 -0.01 0.03 -0.37 -0.04 0.97 0.57 1ra5A1 VAL 398 HG23 -0.01 -0.03 -0.34 -0.04 0.95 0.53 1ra5A1 ARG 399 H 0.03 0.77 0.32 -0.55 8.46 9.03 1ra5A1 ARG 399 HA -0.01 0.07 0.96 -0.75 4.34 4.60 1ra5A1 ARG 399 HB2 0.03 0.01 -0.11 -0.04 1.90 1.78 1ra5A1 ARG 399 HB3 0.01 0.05 0.12 -0.04 1.80 1.94 1ra5A1 ARG 399 HG2 -0.06 -0.01 -0.12 -0.04 1.67 1.44 1ra5A1 ARG 399 HG3 -0.03 -0.09 0.06 -0.04 1.67 1.57 1ra5A1 ARG 399 HD2 -0.01 0.05 0.01 -0.04 3.22 3.23 1ra5A1 ARG 399 HD3 -0.05 0.10 0.13 -0.04 3.22 3.37 1ra5A1 GLY 400 H -0.02 0.15 -0.07 -0.55 8.43 7.95 1ra5A1 GLY 400 HA2 -0.02 0.09 0.39 -0.51 4.01 3.96 1ra5A1 GLY 400 HA3 -0.03 0.10 0.48 -0.51 4.01 4.04 1ra5A1 GLY 401 H -0.01 0.49 -0.29 -0.55 8.43 8.07 1ra5A1 GLY 401 HA2 -0.01 -0.02 0.14 -0.51 4.01 3.61 1ra5A1 GLY 401 HA3 -0.01 0.01 0.40 -0.51 4.01 3.90 1ra5A1 LYS 402 H -0.00 0.48 -0.40 -0.55 8.42 7.94 1ra5A1 LYS 402 HA 0.01 0.12 0.98 -0.75 4.32 4.67 1ra5A1 LYS 402 HB2 0.01 0.14 0.03 -0.04 1.87 2.02 1ra5A1 LYS 402 HB3 0.03 0.02 0.00 -0.04 1.79 1.81 1ra5A1 LYS 402 HG2 0.01 -0.02 -0.05 -0.04 1.46 1.36 1ra5A1 LYS 402 HG3 -0.00 0.09 -0.26 -0.04 1.46 1.24 1ra5A1 LYS 402 HD2 -0.01 0.04 -0.01 -0.04 1.69 1.67 1ra5A1 LYS 402 HD3 0.02 -0.02 -0.00 -0.04 1.68 1.63 1ra5A1 LYS 402 HE2 -0.00 -0.04 0.00 -0.04 2.99 2.91 1ra5A1 LYS 402 HE3 0.00 -0.02 0.00 -0.04 2.99 2.93 1ra5A1 VAL 403 H 0.03 0.10 0.15 -0.55 8.24 7.97 1ra5A1 VAL 403 HA 0.07 0.18 0.70 -0.75 4.13 4.33 1ra5A1 VAL 403 HB 0.07 -0.03 0.16 -0.04 2.12 2.28 1ra5A1 VAL 403 HG13 0.18 0.01 -0.10 -0.04 0.97 1.03 1ra5A1 VAL 403 HG23 -0.03 -0.01 -0.01 -0.04 0.95 0.86 1ra5A1 ILE 404 H 0.12 0.65 0.47 -0.55 8.25 8.95 1ra5A1 ILE 404 HA 0.19 0.18 1.01 -0.75 4.18 4.81 1ra5A1 ILE 404 HB 0.43 -0.03 0.11 -0.04 1.89 2.36 1ra5A1 ILE 404 HG12 0.18 0.04 -0.07 -0.04 1.49 1.60 1ra5A1 ILE 404 HG13 0.13 0.06 -0.06 -0.04 1.21 1.29 1ra5A1 ILE 404 HG23 0.21 0.03 -0.10 -0.04 0.93 1.03 1ra5A1 ILE 404 HD13 0.15 -0.01 -0.27 -0.04 0.88 0.71 1ra5A1 ALA 405 H 0.13 0.26 0.28 -0.55 8.40 8.52 1ra5A1 ALA 405 HA 0.07 0.07 0.47 -0.75 4.34 4.20 1ra5A1 ALA 405 HB3 0.07 0.03 -0.04 -0.04 1.41 1.43 1ra5A1 SER 406 H 0.03 0.29 0.20 -0.55 8.46 8.43 1ra5A1 SER 406 HA -0.07 0.26 0.58 -0.75 4.49 4.51 1ra5A1 SER 406 HB2 -0.20 0.10 0.15 -0.04 3.95 3.96 1ra5A1 SER 406 HB3 0.14 -0.02 -0.07 -0.04 3.93 3.94 1ra5A1 THR 407 H -0.19 0.57 0.30 -0.55 8.28 8.42 1ra5A1 THR 407 HA -0.05 0.11 1.00 -0.75 4.39 4.70 1ra5A1 THR 407 HB -0.06 0.10 -0.02 -0.04 4.32 4.30 1ra5A1 THR 407 HG23 -0.04 -0.04 -0.31 -0.04 1.22 0.79 1ra5A1 GLN 408 H -0.05 0.14 0.09 -0.55 8.47 8.11 1ra5A1 GLN 408 HA -0.07 0.11 0.66 -0.75 4.36 4.31 1ra5A1 GLN 408 HB2 -0.03 -0.03 0.09 -0.04 2.15 2.14 1ra5A1 GLN 408 HB3 -0.02 -0.04 0.18 -0.04 2.02 2.09 1ra5A1 GLN 408 HG2 -0.01 0.18 -0.17 -0.04 2.40 2.36 1ra5A1 GLN 408 HG3 -0.02 -0.01 0.03 -0.04 2.39 2.36 1ra5A1 GLN 408 HE21 -0.00 -0.06 -0.01 -0.04 6.97 6.87 1ra5A1 GLN 408 HE22 -0.01 0.06 -0.04 -0.04 7.69 7.66 1ra5A1 PRO 409 HA -0.02 -0.01 0.41 -0.51 4.44 4.31 1ra5A1 PRO 409 HB2 -0.00 0.01 0.05 -0.04 2.28 2.30 1ra5A1 PRO 409 HB3 0.00 0.02 0.14 -0.04 2.02 2.14 1ra5A1 PRO 409 HG2 -0.02 -0.00 0.11 -0.04 2.03 2.08 1ra5A1 PRO 409 HG3 -0.03 0.06 0.06 -0.04 2.03 2.08 1ra5A1 PRO 409 HD2 -0.03 0.01 0.23 -0.04 3.68 3.85 1ra5A1 PRO 409 HD3 -0.08 0.43 0.42 -0.04 3.65 4.38 1ra5A1 ALA 410 H -0.00 0.07 0.17 -0.55 8.40 8.09 1ra5A1 ALA 410 HA -0.00 0.07 0.50 -0.75 4.34 4.15 1ra5A1 ALA 410 HB3 0.01 0.00 0.08 -0.04 1.41 1.46 1ra5A1 GLN 411 H 0.01 0.18 0.14 -0.55 8.47 8.25 1ra5A1 GLN 411 HA 0.01 0.17 0.89 -0.75 4.36 4.68 1ra5A1 GLN 411 HB2 0.01 -0.04 0.14 -0.04 2.15 2.21 1ra5A1 GLN 411 HB3 -0.00 -0.03 -0.02 -0.04 2.02 1.93 1ra5A1 GLN 411 HG2 0.00 0.03 -0.10 -0.04 2.40 2.29 1ra5A1 GLN 411 HG3 0.00 0.16 -0.38 -0.04 2.39 2.13 1ra5A1 GLN 411 HE21 0.00 -0.05 -0.03 -0.04 6.97 6.85 1ra5A1 GLN 411 HE22 0.00 0.08 -0.06 -0.04 7.69 7.67 1ra5A1 THR 412 H -0.01 0.28 0.15 -0.55 8.28 8.16 1ra5A1 THR 412 HA -0.00 0.16 0.96 -0.75 4.39 4.76 1ra5A1 THR 412 HB -0.04 0.15 0.18 -0.04 4.32 4.57 1ra5A1 THR 412 HG23 -0.00 -0.01 -0.09 -0.04 1.22 1.07 1ra5A1 THR 413 H -0.06 0.26 0.21 -0.55 8.28 8.15 1ra5A1 THR 413 HA -0.19 0.27 1.04 -0.75 4.39 4.76 1ra5A1 THR 413 HB -0.23 -0.01 0.02 -0.04 4.32 4.05 1ra5A1 THR 413 HG23 -0.55 -0.01 -0.21 -0.04 1.22 0.42 1ra5A1 VAL 414 H -0.26 0.66 0.36 -0.55 8.24 8.45 1ra5A1 VAL 414 HA -0.16 0.18 0.94 -0.75 4.13 4.34 1ra5A1 VAL 414 HB -0.06 0.00 0.00 -0.04 2.12 2.02 1ra5A1 VAL 414 HG13 -0.07 0.00 -0.09 -0.04 0.97 0.77 1ra5A1 VAL 414 HG23 -0.11 0.02 0.03 -0.04 0.95 0.85 1ra5A1 TYR 415 H 0.06 0.20 0.06 -0.55 8.29 8.06 1ra5A1 TYR 415 HA -0.01 0.10 0.77 -0.75 4.56 4.67 1ra5A1 TYR 415 HB2 -0.00 -0.01 0.18 -0.04 3.06 3.19 1ra5A1 TYR 415 HB3 -0.00 0.08 0.02 -0.04 2.98 3.03 1ra5A1 TYR 415 HD2 -0.00 0.02 -0.03 -0.04 7.15 7.09 1ra5A1 TYR 415 HE2 -0.00 0.03 -0.05 -0.04 6.85 6.78 1ra5A1 LEU 416 H -0.01 0.40 -0.06 -0.55 8.37 8.16 1ra5A1 LEU 416 HA 0.03 0.15 0.60 -0.75 4.35 4.37 1ra5A1 LEU 416 HB2 -0.01 0.05 0.19 -0.04 1.64 1.83 1ra5A1 LEU 416 HB3 0.00 -0.06 0.18 -0.04 1.64 1.72 1ra5A1 LEU 416 HG -0.04 0.04 -0.16 -0.04 1.64 1.44 1ra5A1 LEU 416 HD13 -0.02 0.01 -0.01 -0.04 0.93 0.86 1ra5A1 LEU 416 HD23 0.00 0.01 -0.18 -0.04 0.89 0.68 1ra5A1 GLU 417 H 0.01 0.12 0.13 -0.55 8.60 8.32 1ra5A1 GLU 417 HA 0.02 0.09 0.43 -0.75 4.29 4.07 1ra5A1 GLU 417 HB2 0.01 -0.02 0.10 -0.04 2.09 2.13 1ra5A1 GLU 417 HB3 0.01 0.02 0.08 -0.04 1.99 2.06 1ra5A1 GLU 417 HG2 0.01 0.04 0.04 -0.04 2.34 2.39 1ra5A1 GLU 417 HG3 0.01 -0.04 0.08 -0.04 2.34 2.34 1ra5A1 GLN 418 H 0.01 0.08 -0.34 -0.55 8.47 7.67 1ra5A1 GLN 418 HA 0.03 0.18 0.60 -0.75 4.36 4.42 1ra5A1 GLN 418 HB2 0.01 0.05 0.07 -0.04 2.15 2.24 1ra5A1 GLN 418 HB3 0.01 -0.04 -0.23 -0.04 2.02 1.71 1ra5A1 GLN 418 HG2 -0.02 0.30 -0.37 -0.04 2.40 2.27 1ra5A1 GLN 418 HG3 -0.01 -0.02 -0.07 -0.04 2.39 2.25 1ra5A1 GLN 418 HE21 -0.02 -0.06 -0.03 -0.04 6.97 6.83 1ra5A1 GLN 418 HE22 -0.03 0.09 -0.12 -0.04 7.69 7.59 1ra5A1 PRO 419 HA -0.15 0.18 0.67 -0.51 4.44 4.63 1ra5A1 PRO 419 HB2 -0.02 -0.00 0.01 -0.04 2.28 2.23 1ra5A1 PRO 419 HB3 -0.10 0.02 0.02 -0.04 2.02 1.92 1ra5A1 PRO 419 HG2 0.11 0.04 0.04 -0.04 2.03 2.18 1ra5A1 PRO 419 HG3 0.25 0.05 0.00 -0.04 2.03 2.29 1ra5A1 PRO 419 HD2 0.03 0.09 0.19 -0.04 3.68 3.95 1ra5A1 PRO 419 HD3 0.06 0.16 0.14 -0.04 3.65 3.97 1ra5A1 GLU 420 H -0.22 0.55 0.38 -0.55 8.60 8.76 1ra5A1 GLU 420 HA -0.08 0.12 0.86 -0.75 4.29 4.44 1ra5A1 GLU 420 HB2 -0.06 0.04 -0.15 -0.04 2.09 1.88 1ra5A1 GLU 420 HB3 -0.10 -0.06 0.11 -0.04 1.99 1.90 1ra5A1 GLU 420 HG2 -0.08 0.12 -0.19 -0.04 2.34 2.15 1ra5A1 GLU 420 HG3 -0.06 -0.01 0.08 -0.04 2.34 2.32 1ra5A1 ALA 421 H -0.07 0.14 0.15 -0.55 8.40 8.08 1ra5A1 ALA 421 HA -0.11 0.23 0.79 -0.75 4.34 4.50 1ra5A1 ALA 421 HB3 -0.05 0.01 0.08 -0.04 1.41 1.40 1ra5A1 ILE 422 H -0.14 0.67 0.30 -0.55 8.25 8.53 1ra5A1 ILE 422 HA -0.19 0.12 1.00 -0.75 4.18 4.36 1ra5A1 ILE 422 HB -0.29 0.02 0.05 -0.04 1.89 1.62 1ra5A1 ILE 422 HG12 -0.18 -0.01 -0.09 -0.04 1.49 1.17 1ra5A1 ILE 422 HG13 -0.17 0.04 -0.16 -0.04 1.21 0.88 1ra5A1 ILE 422 HG23 -0.76 -0.01 -0.11 -0.04 0.93 0.02 1ra5A1 ILE 422 HD13 -0.15 -0.08 -0.24 -0.04 0.88 0.38 1ra5A1 ASP 423 H -0.16 0.11 0.17 -0.55 8.40 7.97 1ra5A1 ASP 423 HA -0.01 0.31 0.99 -0.75 4.63 5.15 1ra5A1 ASP 423 HB2 0.04 0.08 0.16 -0.04 2.71 2.94 1ra5A1 ASP 423 HB3 -0.02 0.04 -0.06 -0.04 2.70 2.63 1ra5A1 TYR 424 H -0.35 0.00 0.04 -0.55 8.29 7.43 1ra5A1 TYR 424 HA 0.01 0.00 0.29 -0.75 4.56 4.11 1ra5A1 TYR 424 HB2 0.01 0.24 -0.00 -0.04 3.06 3.26 1ra5A1 TYR 424 HB3 0.01 -0.01 0.15 -0.04 2.98 3.09 1ra5A1 TYR 424 HD2 -0.00 0.06 -0.21 -0.04 7.15 6.96 1ra5A1 TYR 424 HE2 -0.01 0.01 -0.07 -0.04 6.85 6.74 1ra5A1 LYS 425 H 0.04 -0.08 -0.34 -0.55 8.42 7.49 1ra5A1 LYS 425 HA 0.10 0.18 0.72 -0.75 4.32 4.57 1ra5A1 LYS 425 HB2 0.04 -0.07 -0.04 -0.04 1.87 1.76 1ra5A1 LYS 425 HB3 0.06 0.04 0.06 -0.04 1.79 1.91 1ra5A1 LYS 425 HG2 0.08 0.00 -0.02 -0.04 1.46 1.48 1ra5A1 LYS 425 HG3 0.07 0.15 -0.13 -0.04 1.46 1.51 1ra5A1 LYS 425 HD2 0.04 -0.05 -0.03 -0.04 1.69 1.60 1ra5A1 LYS 425 HD3 0.05 -0.02 -0.01 -0.04 1.68 1.66 1ra5A1 LYS 425 HE2 0.06 0.03 0.01 -0.04 2.99 3.04 1ra5A1 LYS 425 HE3 0.05 0.04 0.02 -0.04 2.99 3.05 1ra5A1 ARG 426 H 0.08 0.21 0.04 -0.55 8.46 8.24 1ra5A1 ARG 426 HA 0.04 0.23 0.59 -0.75 4.34 4.45 1ra5A1 ARG 426 HB2 0.07 0.08 -0.18 -0.04 1.90 1.83 1ra5A1 ARG 426 HB3 0.08 0.00 0.04 -0.04 1.80 1.87 1ra5A1 ARG 426 HG2 0.03 -0.02 0.03 -0.04 1.67 1.68 1ra5A1 ARG 426 HG3 0.03 0.03 0.04 -0.04 1.67 1.73 1ra5A1 ARG 426 HD2 0.03 0.00 -0.01 -0.04 3.22 3.21 1ra5A1 ARG 426 HD3 0.06 0.02 -0.03 -0.04 3.22 3.23