============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 47 rings ring int. center anis. iso. TRP 11 1.040 68.185 45.796 1.307 -99.200 -91.000 TRP6 11 1.020 69.820 44.593 2.498 -99.200 -91.000 TYR 14 0.840 68.337 39.475 4.916 -99.200 -91.000 HIS 17 0.900 59.784 36.126 5.175 -99.200 -91.000 HIS 19 0.900 64.607 30.526 13.846 -99.200 -91.000 PHE 47 1.000 69.284 66.568 23.067 -99.200 -91.000 TYR 76 0.840 65.593 54.129 14.627 -99.200 -91.000 HIS 80 0.900 56.776 51.240 8.711 -99.200 -91.000 TYR 84 0.840 62.379 50.762 7.705 -99.200 -91.000 HIS 100 0.900 65.681 54.572 4.652 -99.200 -91.000 HIS 102 0.900 73.123 52.237 -2.694 -99.200 -91.000 PHE 104 1.000 67.471 48.373 6.022 -99.200 -91.000 TYR 118 0.840 61.717 45.062 10.506 -99.200 -91.000 PHE 119 1.000 64.123 49.174 17.210 -99.200 -91.000 PHE 121 1.000 70.414 43.861 8.868 -99.200 -91.000 PHE 130 1.000 69.654 59.352 12.489 -99.200 -91.000 HIS 168 0.900 50.983 42.664 26.382 -99.200 -91.000 TRP 171 1.040 53.201 40.590 28.637 -99.200 -91.000 TRP6 171 1.020 54.161 42.444 27.545 -99.200 -91.000 TYR 174 0.840 53.279 45.713 31.438 -99.200 -91.000 PHE 187 1.000 66.754 57.942 33.543 -99.200 -91.000 TYR 216 0.840 68.487 67.950 36.306 -99.200 -91.000 TRP 222 1.040 61.344 69.176 34.264 -99.200 -91.000 TRP6 222 1.020 59.471 68.591 32.937 -99.200 -91.000 PHE 224 1.000 52.942 70.798 31.453 -99.200 -91.000 TRP 229 1.040 52.737 76.119 25.987 -99.200 -91.000 TRP6 229 1.020 54.403 74.728 26.949 -99.200 -91.000 HIS 230 0.900 52.057 81.343 31.250 -99.200 -91.000 TRP 231 1.040 59.213 74.037 30.535 -99.200 -91.000 TRP6 231 1.020 61.420 74.729 30.947 -99.200 -91.000 HIS 259 0.900 67.049 74.786 31.926 -99.200 -91.000 TYR 260 0.840 67.269 70.122 33.676 -99.200 -91.000 PHE 283 1.000 42.605 65.963 18.943 -99.200 -91.000 HIS 298 0.900 49.309 51.931 21.742 -99.200 -91.000 HIS 301 0.900 49.360 58.118 30.267 -99.200 -91.000 TYR 305 0.840 46.291 63.656 24.272 -99.200 -91.000 TRP 342 1.040 31.546 53.350 21.408 -99.200 -91.000 TRP6 342 1.020 33.911 53.397 21.438 -99.200 -91.000 TYR 343 0.840 29.913 54.991 13.291 -99.200 -91.000 HIS 361 0.900 35.737 44.465 26.079 -99.200 -91.000 PHE 368 1.000 30.052 49.889 10.569 -99.200 -91.000 TRP 375 1.040 36.933 57.558 7.604 -99.200 -91.000 TRP6 375 1.020 37.516 57.582 5.326 -99.200 -91.000 PHE 394 1.000 51.469 50.608 14.271 -99.200 -91.000 HIS 395 0.900 48.989 47.633 12.842 -99.200 -91.000 HIS 399 0.900 43.549 48.767 7.716 -99.200 -91.000 HIS 405 0.900 44.755 56.555 -2.448 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3n2aA1 THR 6 HA -0.65 -0.05 0.19 -0.75 4.39 3.12 3n2aA1 THR 6 HB -0.21 -0.04 0.03 -0.04 4.32 4.05 3n2aA1 THR 6 HG23 -0.49 0.06 -0.10 -0.04 1.22 0.65 3n2aA1 PRO 7 HA -0.51 0.03 0.39 -0.51 4.44 3.84 3n2aA1 PRO 7 HB2 -2.59 0.07 -0.10 -0.04 2.28 -0.38 3n2aA1 PRO 7 HB3 -0.97 -0.08 -0.01 -0.04 2.02 0.92 3n2aA1 PRO 7 HG2 -1.81 -0.01 -0.07 -0.04 2.03 0.10 3n2aA1 PRO 7 HG3 -0.82 0.06 -0.15 -0.04 2.03 1.09 3n2aA1 PRO 7 HD2 -1.74 0.10 0.07 -0.04 3.68 2.07 3n2aA1 PRO 7 HD3 -1.07 0.13 0.13 -0.04 3.65 2.80 3n2aA1 GLN 8 H -0.24 0.02 0.16 -0.55 8.47 7.87 3n2aA1 GLN 8 HA 0.11 0.31 0.82 -0.75 4.36 4.85 3n2aA1 GLN 8 HB2 -0.01 -0.19 0.00 -0.04 2.15 1.91 3n2aA1 GLN 8 HB3 0.01 -0.00 0.16 -0.04 2.02 2.14 3n2aA1 GLN 8 HG2 -0.06 0.13 -0.09 -0.04 2.40 2.34 3n2aA1 GLN 8 HG3 -0.14 -0.00 -0.16 -0.04 2.39 2.05 3n2aA1 GLN 8 HE21 -0.02 0.00 -0.02 -0.04 6.97 6.89 3n2aA1 GLN 8 HE22 -0.02 0.02 -0.00 -0.04 7.69 7.65 3n2aA1 ALA 9 H 0.06 0.21 0.12 -0.55 8.40 8.25 3n2aA1 ALA 9 HA -0.01 0.20 0.20 -0.75 4.34 3.97 3n2aA1 ALA 9 HB3 -0.38 0.02 0.07 -0.04 1.41 1.08 3n2aA1 THR 10 H -0.02 0.03 -0.25 -0.55 8.28 7.49 3n2aA1 THR 10 HA 0.02 0.15 0.55 -0.75 4.39 4.35 3n2aA1 THR 10 HB 0.03 0.01 0.08 -0.04 4.32 4.40 3n2aA1 THR 10 HG23 0.03 0.00 -0.03 -0.04 1.22 1.18 3n2aA1 SER 11 H 0.10 0.34 -0.43 -0.55 8.46 7.92 3n2aA1 SER 11 HA -0.01 0.08 0.38 -0.75 4.49 4.19 3n2aA1 SER 11 HB2 -0.13 0.15 0.06 -0.04 3.95 3.99 3n2aA1 SER 11 HB3 -0.18 0.00 0.07 -0.04 3.93 3.78 3n2aA1 PRO 12 HA 0.10 0.10 0.51 -0.51 4.44 4.64 3n2aA1 PRO 12 HB2 0.04 -0.19 0.06 -0.04 2.28 2.16 3n2aA1 PRO 12 HB3 0.05 0.10 0.15 -0.04 2.02 2.28 3n2aA1 PRO 12 HG2 -0.01 -0.04 0.11 -0.04 2.03 2.05 3n2aA1 PRO 12 HG3 0.01 0.12 0.10 -0.04 2.03 2.22 3n2aA1 PRO 12 HD2 -0.04 0.08 0.23 -0.04 3.68 3.91 3n2aA1 PRO 12 HD3 0.01 0.24 0.20 -0.04 3.65 4.06 3n2aA1 LEU 13 H 0.14 0.15 0.16 -0.55 8.37 8.27 3n2aA1 LEU 13 HA 0.33 0.16 0.45 -0.75 4.35 4.53 3n2aA1 LEU 13 HB2 0.14 0.08 0.17 -0.04 1.64 1.99 3n2aA1 LEU 13 HB3 0.10 -0.04 0.12 -0.04 1.64 1.77 3n2aA1 LEU 13 HG 0.06 -0.03 -0.20 -0.04 1.64 1.43 3n2aA1 LEU 13 HD13 0.19 0.01 -0.00 -0.04 0.93 1.09 3n2aA1 LEU 13 HD23 0.03 -0.00 0.01 -0.04 0.89 0.88 3n2aA1 ALA 14 H 0.07 0.10 -0.19 -0.55 8.40 7.85 3n2aA1 ALA 14 HA 0.05 0.05 0.43 -0.75 4.34 4.12 3n2aA1 ALA 14 HB3 0.04 0.03 0.04 -0.04 1.41 1.49 3n2aA1 ALA 15 H 0.01 0.22 -0.37 -0.55 8.40 7.71 3n2aA1 ALA 15 HA -0.08 0.07 0.49 -0.75 4.34 4.06 3n2aA1 ALA 15 HB3 -0.19 0.06 0.05 -0.04 1.41 1.29 3n2aA1 TRP 16 H 0.08 0.32 -0.16 -0.55 7.97 7.67 3n2aA1 TRP 16 HA -0.19 0.09 0.45 -0.75 4.62 4.21 3n2aA1 TRP 16 HB2 -0.12 0.05 0.14 -0.04 3.23 3.27 3n2aA1 TRP 16 HB3 -0.66 -0.03 -0.06 -0.04 3.23 2.44 3n2aA1 TRP 16 HD1 0.02 0.04 -0.18 -0.04 7.22 7.06 3n2aA1 TRP 16 HE1 -0.03 0.32 -0.10 -0.04 10.20 10.35 3n2aA1 TRP 16 HE3 -0.45 -0.07 -0.03 -0.04 7.59 7.00 3n2aA1 TRP 16 HZ2 -0.05 -0.10 -0.51 -0.04 7.44 6.75 3n2aA1 TRP 16 HZ3 -0.10 0.01 -0.12 -0.04 7.13 6.89 3n2aA1 TRP 16 HH2 -0.01 0.06 -0.21 -0.04 7.19 6.99 3n2aA1 LEU 17 H 0.03 0.46 -0.17 -0.55 8.37 8.13 3n2aA1 LEU 17 HA -0.21 0.02 0.37 -0.75 4.35 3.77 3n2aA1 LEU 17 HB2 0.04 0.08 0.12 -0.04 1.64 1.84 3n2aA1 LEU 17 HB3 0.09 -0.03 0.03 -0.04 1.64 1.68 3n2aA1 LEU 17 HG -0.06 0.17 -0.01 -0.04 1.64 1.69 3n2aA1 LEU 17 HD13 0.07 -0.03 -0.02 -0.04 0.93 0.91 3n2aA1 LEU 17 HD23 -0.56 -0.01 -0.07 -0.04 0.89 0.21 3n2aA1 CYS 18 H 0.02 0.57 -0.13 -0.55 8.50 8.40 3n2aA1 CYS 18 HA 0.15 -0.01 0.42 -0.75 4.58 4.38 3n2aA1 CYS 18 HB2 0.04 -0.01 0.13 -0.04 2.97 3.09 3n2aA1 CYS 18 HB3 -0.02 0.11 0.17 -0.04 2.97 3.19 3n2aA1 TYR 19 H 0.02 0.50 -0.24 -0.55 8.29 8.02 3n2aA1 TYR 19 HA -0.10 0.03 0.38 -0.75 4.56 4.11 3n2aA1 TYR 19 HB2 -0.31 0.02 0.12 -0.04 3.06 2.85 3n2aA1 TYR 19 HB3 -0.28 0.15 0.21 -0.04 2.98 3.01 3n2aA1 TYR 19 HD2 -0.19 -0.00 -0.01 -0.04 7.15 6.91 3n2aA1 TYR 19 HE2 -0.07 0.00 -0.04 -0.04 6.85 6.70 3n2aA1 LEU 20 H -0.13 0.49 -0.11 -0.55 8.37 8.08 3n2aA1 LEU 20 HA -0.41 0.05 0.41 -0.75 4.35 3.65 3n2aA1 LEU 20 HB2 -0.47 0.05 0.15 -0.04 1.64 1.34 3n2aA1 LEU 20 HB3 -0.57 -0.15 0.06 -0.04 1.64 0.93 3n2aA1 LEU 20 HG -0.49 0.30 0.06 -0.04 1.64 1.47 3n2aA1 LEU 20 HD13 -0.97 -0.03 -0.06 -0.04 0.93 -0.17 3n2aA1 LEU 20 HD23 -1.01 -0.01 -0.07 -0.04 0.89 -0.24 3n2aA1 GLU 21 H 0.10 0.66 -0.10 -0.55 8.60 8.71 3n2aA1 GLU 21 HA 0.20 -0.06 0.51 -0.75 4.29 4.18 3n2aA1 GLU 21 HB2 0.14 0.14 0.18 -0.04 2.09 2.50 3n2aA1 GLU 21 HB3 -0.04 -0.04 0.03 -0.04 1.99 1.90 3n2aA1 GLU 21 HG2 0.06 -0.07 0.06 -0.04 2.34 2.35 3n2aA1 GLU 21 HG3 0.40 -0.06 0.05 -0.04 2.34 2.68 3n2aA1 HIS 22 H 0.11 0.39 -0.43 -0.55 8.41 7.94 3n2aA1 HIS 22 HA -0.00 0.08 0.68 -0.75 4.63 4.64 3n2aA1 HIS 22 HB2 -0.04 0.13 0.11 -0.04 3.26 3.42 3n2aA1 HIS 22 HB3 -0.03 -0.07 0.14 -0.04 3.20 3.20 3n2aA1 HIS 22 HD2 -0.01 -0.02 0.03 -0.04 6.97 6.91 3n2aA1 HIS 22 HE1 0.01 -0.07 -0.01 -0.04 7.75 7.63 3n2aA1 LEU 23 H -0.02 0.32 -0.33 -0.55 8.37 7.79 3n2aA1 LEU 23 HA -0.04 0.04 0.42 -0.75 4.35 4.02 3n2aA1 LEU 23 HB2 0.02 -0.07 0.16 -0.04 1.64 1.71 3n2aA1 LEU 23 HB3 0.01 -0.03 -0.01 -0.04 1.64 1.56 3n2aA1 LEU 23 HG -0.31 0.18 0.18 -0.04 1.64 1.65 3n2aA1 LEU 23 HD13 -0.08 0.04 -0.02 -0.04 0.93 0.82 3n2aA1 LEU 23 HD23 -0.32 -0.01 -0.01 -0.04 0.89 0.51 3n2aA1 HIS 24 H 0.12 0.18 0.15 -0.55 8.41 8.31 3n2aA1 HIS 24 HA 0.01 0.08 0.69 -0.75 4.63 4.66 3n2aA1 HIS 24 HB2 0.02 0.10 0.14 -0.04 3.26 3.48 3n2aA1 HIS 24 HB3 0.02 0.01 0.26 -0.04 3.20 3.44 3n2aA1 HIS 24 HD2 0.01 -0.06 0.04 -0.04 6.97 6.92 3n2aA1 HIS 24 HE1 0.01 0.01 0.00 -0.04 7.75 7.73 3n2aA1 SER 25 H 0.10 0.33 0.09 -0.55 8.46 8.43 3n2aA1 SER 25 HA -0.02 0.14 0.43 -0.75 4.49 4.28 3n2aA1 SER 25 HB2 0.06 0.03 0.04 -0.04 3.95 4.04 3n2aA1 SER 25 HB3 0.04 -0.03 0.02 -0.04 3.93 3.93 3n2aA1 GLN 26 H 0.01 0.06 -0.11 -0.55 8.47 7.88 3n2aA1 GLN 26 HA -0.00 0.03 0.29 -0.75 4.36 3.92 3n2aA1 GLN 26 HB2 0.07 0.03 0.07 -0.04 2.15 2.27 3n2aA1 GLN 26 HB3 0.03 0.02 0.00 -0.04 2.02 2.03 3n2aA1 GLN 26 HG2 0.05 -0.01 0.05 -0.04 2.40 2.45 3n2aA1 GLN 26 HG3 0.11 -0.06 0.08 -0.04 2.39 2.48 3n2aA1 GLN 26 HE21 0.05 0.01 0.02 -0.04 6.97 7.00 3n2aA1 GLN 26 HE22 0.04 -0.03 0.02 -0.04 7.69 7.69 3n2aA1 PRO 27 HA -0.06 0.16 0.60 -0.51 4.44 4.64 3n2aA1 PRO 27 HB2 -0.08 0.02 0.01 -0.04 2.28 2.19 3n2aA1 PRO 27 HB3 -0.08 -0.02 0.01 -0.04 2.02 1.89 3n2aA1 PRO 27 HG2 -0.22 0.06 -0.08 -0.04 2.03 1.75 3n2aA1 PRO 27 HG3 -0.39 0.01 -0.01 -0.04 2.03 1.60 3n2aA1 PRO 27 HD2 -0.38 0.19 -0.32 -0.04 3.68 3.12 3n2aA1 PRO 27 HD3 -0.70 -0.02 -0.04 -0.04 3.65 2.85 3n2aA1 ILE 28 H -0.07 0.21 -0.31 -0.55 8.25 7.53 3n2aA1 ILE 28 HA -0.03 0.04 0.33 -0.75 4.18 3.77 3n2aA1 ILE 28 HB -0.00 -0.05 0.08 -0.04 1.89 1.87 3n2aA1 ILE 28 HG12 -0.01 0.29 -0.01 -0.04 1.49 1.72 3n2aA1 ILE 28 HG13 0.01 0.07 -0.29 -0.04 1.21 0.96 3n2aA1 ILE 28 HG23 -0.04 -0.01 -0.01 -0.04 0.93 0.83 3n2aA1 ILE 28 HD13 0.03 -0.03 -0.20 -0.04 0.88 0.63 3n2aA1 GLU 29 H -0.00 0.06 0.13 -0.55 8.60 8.24 3n2aA1 GLU 29 HA -0.01 0.05 0.36 -0.75 4.29 3.93 3n2aA1 LEU 30 H -0.01 0.11 0.21 -0.55 8.37 8.13 3n2aA1 LEU 30 HA 0.00 0.04 0.52 -0.75 4.35 4.15 3n2aA1 LEU 30 HB2 -0.02 0.08 0.16 -0.04 1.64 1.82 3n2aA1 LEU 30 HB3 -0.01 -0.02 0.16 -0.04 1.64 1.73 3n2aA1 LEU 30 HG -0.01 -0.01 -0.16 -0.04 1.64 1.41 3n2aA1 LEU 30 HD13 -0.02 -0.02 0.06 -0.04 0.93 0.91 3n2aA1 LEU 30 HD23 -0.03 -0.00 0.00 -0.04 0.89 0.82 3n2aA1 GLY 31 H 0.01 0.14 0.23 -0.55 8.43 8.27 3n2aA1 GLY 31 HA2 0.01 0.04 0.31 -0.51 4.01 3.86 3n2aA1 GLY 31 HA3 0.01 0.18 0.85 -0.51 4.01 4.54 3n2aA1 LEU 32 H 0.02 0.21 0.16 -0.55 8.37 8.21 3n2aA1 LEU 32 HA 0.03 0.10 0.44 -0.75 4.35 4.17 3n2aA1 LEU 32 HB2 0.02 0.07 0.04 -0.04 1.64 1.73 3n2aA1 LEU 32 HB3 0.03 0.03 0.03 -0.04 1.64 1.69 3n2aA1 LEU 32 HG 0.03 -0.11 -0.03 -0.04 1.64 1.50 3n2aA1 LEU 32 HD13 0.04 0.07 -0.11 -0.04 0.93 0.88 3n2aA1 LEU 32 HD23 0.06 -0.01 -0.40 -0.04 0.89 0.50 3n2aA1 GLU 33 H 0.01 0.14 -0.12 -0.55 8.60 8.08 3n2aA1 GLU 33 HA 0.01 0.11 0.29 -0.75 4.29 3.95 3n2aA1 GLU 33 HB2 0.01 0.01 0.04 -0.04 2.09 2.10 3n2aA1 GLU 33 HB3 0.00 0.05 0.00 -0.04 1.99 2.01 3n2aA1 GLU 33 HG2 0.01 -0.06 0.05 -0.04 2.34 2.30 3n2aA1 GLU 33 HG3 0.00 0.05 0.02 -0.04 2.34 2.37 3n2aA1 ARG 34 H 0.01 0.15 -0.25 -0.55 8.46 7.82 3n2aA1 ARG 34 HA 0.00 0.09 0.32 -0.75 4.34 4.00 3n2aA1 ARG 34 HB2 0.02 -0.05 0.12 -0.04 1.90 1.94 3n2aA1 ARG 34 HB3 0.01 0.17 -0.00 -0.04 1.80 1.94 3n2aA1 ARG 34 HG2 0.01 -0.01 0.05 -0.04 1.67 1.68 3n2aA1 ARG 34 HG3 0.01 -0.06 0.02 -0.04 1.67 1.60 3n2aA1 ARG 34 HD2 0.02 0.25 0.07 -0.04 3.22 3.52 3n2aA1 ARG 34 HD3 0.01 -0.14 0.08 -0.04 3.22 3.12 3n2aA1 VAL 35 H 0.01 0.10 -0.08 -0.55 8.24 7.72 3n2aA1 VAL 35 HA -0.03 0.08 0.37 -0.75 4.13 3.80 3n2aA1 VAL 35 HB 0.02 -0.09 0.10 -0.04 2.12 2.11 3n2aA1 VAL 35 HG13 0.03 0.01 0.01 -0.04 0.97 0.98 3n2aA1 VAL 35 HG23 -0.03 0.00 -0.02 -0.04 0.95 0.87 3n2aA1 LYS 36 H 0.00 0.57 -0.19 -0.55 8.42 8.26 3n2aA1 LYS 36 HA -0.01 0.04 0.45 -0.75 4.32 4.05 3n2aA1 LYS 36 HB2 0.01 0.05 0.06 -0.04 1.87 1.94 3n2aA1 LYS 36 HB3 0.00 0.03 0.06 -0.04 1.79 1.84 3n2aA1 LYS 36 HG2 0.00 -0.02 -0.14 -0.04 1.46 1.26 3n2aA1 LYS 36 HG3 0.00 0.04 0.03 -0.04 1.46 1.50 3n2aA1 LYS 36 HD2 0.01 0.03 -0.03 -0.04 1.69 1.66 3n2aA1 LYS 36 HD3 0.01 -0.07 -0.06 -0.04 1.68 1.52 3n2aA1 LYS 36 HE2 0.00 -0.03 -0.03 -0.04 2.99 2.89 3n2aA1 LYS 36 HE3 0.01 0.09 -0.01 -0.04 2.99 3.04 3n2aA1 GLN 37 H -0.01 0.57 -0.11 -0.55 8.47 8.38 3n2aA1 GLN 37 HA -0.01 0.01 0.44 -0.75 4.36 4.04 3n2aA1 GLN 37 HB2 -0.00 0.02 0.16 -0.04 2.15 2.28 3n2aA1 GLN 37 HB3 -0.01 0.09 0.18 -0.04 2.02 2.23 3n2aA1 GLN 37 HG2 -0.01 0.04 -0.14 -0.04 2.40 2.25 3n2aA1 GLN 37 HG3 -0.01 -0.03 0.06 -0.04 2.39 2.37 3n2aA1 GLN 37 HE21 -0.00 -0.04 -0.00 -0.04 6.97 6.89 3n2aA1 GLN 37 HE22 -0.00 0.02 -0.01 -0.04 7.69 7.66 3n2aA1 VAL 38 H -0.03 0.43 -0.15 -0.55 8.24 7.94 3n2aA1 VAL 38 HA -0.04 0.11 0.36 -0.75 4.13 3.80 3n2aA1 VAL 38 HB -0.07 0.01 0.08 -0.04 2.12 2.10 3n2aA1 VAL 38 HG13 -0.11 0.00 -0.24 -0.04 0.97 0.59 3n2aA1 VAL 38 HG23 -0.05 0.05 0.00 -0.04 0.95 0.91 3n2aA1 ALA 39 H -0.04 0.60 -0.13 -0.55 8.40 8.29 3n2aA1 ALA 39 HA -0.05 0.01 0.34 -0.75 4.34 3.89 3n2aA1 ALA 39 HB3 -0.03 0.01 0.01 -0.04 1.41 1.35 3n2aA1 GLU 40 H -0.02 0.58 -0.21 -0.55 8.60 8.41 3n2aA1 GLU 40 HA -0.02 -0.03 0.50 -0.75 4.29 3.99 3n2aA1 GLU 40 HB2 -0.01 0.15 0.20 -0.04 2.09 2.39 3n2aA1 GLU 40 HB3 -0.01 -0.04 -0.00 -0.04 1.99 1.90 3n2aA1 GLU 40 HG2 -0.01 -0.05 0.04 -0.04 2.34 2.28 3n2aA1 GLU 40 HG3 -0.01 0.15 0.05 -0.04 2.34 2.49 3n2aA1 ARG 41 H -0.02 0.53 -0.09 -0.55 8.46 8.33 3n2aA1 ARG 41 HA -0.01 -0.02 0.43 -0.75 4.34 3.98 3n2aA1 ARG 41 HB2 -0.02 0.10 0.22 -0.04 1.90 2.16 3n2aA1 ARG 41 HB3 -0.02 0.03 -0.03 -0.04 1.80 1.74 3n2aA1 ARG 41 HG2 -0.01 -0.02 0.06 -0.04 1.67 1.66 3n2aA1 ARG 41 HG3 -0.01 -0.07 0.09 -0.04 1.67 1.63 3n2aA1 ARG 41 HD2 -0.01 -0.10 0.01 -0.04 3.22 3.07 3n2aA1 ARG 41 HD3 -0.01 0.06 -0.03 -0.04 3.22 3.19 3n2aA1 LEU 42 H -0.03 0.32 -0.42 -0.55 8.37 7.69 3n2aA1 LEU 42 HA -0.03 0.13 0.66 -0.75 4.35 4.36 3n2aA1 LEU 42 HB2 -0.05 0.02 -0.02 -0.04 1.64 1.54 3n2aA1 LEU 42 HB3 -0.05 -0.05 0.02 -0.04 1.64 1.53 3n2aA1 LEU 42 HG -0.04 0.05 -0.12 -0.04 1.64 1.48 3n2aA1 LEU 42 HD13 -0.08 -0.03 -0.11 -0.04 0.93 0.67 3n2aA1 LEU 42 HD23 -0.03 0.00 -0.04 -0.04 0.89 0.77 3n2aA1 ASP 43 H -0.02 0.31 -0.34 -0.55 8.40 7.80 3n2aA1 ASP 43 HA -0.02 -0.04 0.35 -0.75 4.63 4.18 3n2aA1 ASP 43 HB2 -0.02 0.02 -0.11 -0.04 2.71 2.56 3n2aA1 ASP 43 HB3 -0.02 0.17 0.01 -0.04 2.70 2.82 3n2aA1 LEU 44 H -0.03 0.55 0.01 -0.55 8.37 8.35 3n2aA1 LEU 44 HA -0.03 0.28 0.73 -0.75 4.35 4.57 3n2aA1 LEU 44 HB2 -0.05 -0.07 -0.01 -0.04 1.64 1.47 3n2aA1 LEU 44 HB3 -0.06 -0.07 0.02 -0.04 1.64 1.50 3n2aA1 LEU 44 HG -0.05 0.02 -0.33 -0.04 1.64 1.23 3n2aA1 LEU 44 HD13 -0.09 -0.01 -0.09 -0.04 0.93 0.70 3n2aA1 LEU 44 HD23 -0.07 0.03 -0.23 -0.04 0.89 0.58 3n2aA1 LEU 45 H -0.02 0.12 -0.25 -0.55 8.37 7.68 3n2aA1 LEU 45 HA -0.01 0.09 0.10 -0.75 4.35 3.77 3n2aA1 LEU 45 HB2 -0.01 0.01 -0.01 -0.04 1.64 1.59 3n2aA1 LEU 45 HB3 -0.00 0.05 0.08 -0.04 1.64 1.73 3n2aA1 LEU 45 HG -0.01 -0.10 -0.21 -0.04 1.64 1.27 3n2aA1 LEU 45 HD13 -0.00 0.01 -0.03 -0.04 0.93 0.87 3n2aA1 LEU 45 HD23 -0.01 0.06 -0.19 -0.04 0.89 0.71 3n2aA1 LYS 46 H -0.01 0.12 -0.61 -0.55 8.42 7.36 3n2aA1 LYS 46 HA -0.02 0.22 0.79 -0.75 4.32 4.55 3n2aA1 LYS 46 HB2 -0.01 -0.03 -0.00 -0.04 1.87 1.78 3n2aA1 LYS 46 HB3 -0.02 0.03 0.04 -0.04 1.79 1.80 3n2aA1 LYS 46 HG2 -0.01 0.01 -0.06 -0.04 1.46 1.35 3n2aA1 LYS 46 HG3 -0.01 0.14 -0.15 -0.04 1.46 1.40 3n2aA1 LYS 46 HD2 -0.01 -0.18 -0.31 -0.04 1.69 1.15 3n2aA1 LYS 46 HD3 -0.01 -0.00 -0.10 -0.04 1.68 1.53 3n2aA1 LYS 46 HE2 -0.00 0.04 -0.06 -0.04 2.99 2.92 3n2aA1 LYS 46 HE3 -0.00 0.02 -0.09 -0.04 2.99 2.88 3n2aA1 PRO 47 HA 0.01 0.08 0.27 -0.51 4.44 4.30 3n2aA1 PRO 47 HB2 0.03 -0.06 -0.11 -0.04 2.28 2.10 3n2aA1 PRO 47 HB3 0.10 0.04 0.07 -0.04 2.02 2.18 3n2aA1 PRO 47 HG2 -0.04 0.02 -0.09 -0.04 2.03 1.88 3n2aA1 PRO 47 HG3 0.02 -0.03 -0.08 -0.04 2.03 1.91 3n2aA1 PRO 47 HD2 -0.01 0.26 -0.14 -0.04 3.68 3.75 3n2aA1 PRO 47 HD3 0.00 0.25 -0.29 -0.04 3.65 3.56 3n2aA1 ALA 48 H -0.06 0.30 -0.36 -0.55 8.40 7.74 3n2aA1 ALA 48 HA -0.06 0.20 0.28 -0.75 4.34 4.00 3n2aA1 ALA 48 HB3 -0.14 0.03 -0.43 -0.04 1.41 0.82 3n2aA1 PRO 49 HA -0.05 0.08 0.37 -0.51 4.44 4.33 3n2aA1 PRO 49 HB2 -0.06 0.04 0.05 -0.04 2.28 2.27 3n2aA1 PRO 49 HB3 -0.04 -0.03 0.12 -0.04 2.02 2.03 3n2aA1 PRO 49 HG2 -0.05 0.01 0.12 -0.04 2.03 2.07 3n2aA1 PRO 49 HG3 -0.04 -0.01 0.06 -0.04 2.03 2.00 3n2aA1 PRO 49 HD2 -0.08 0.23 0.25 -0.04 3.68 4.04 3n2aA1 PRO 49 HD3 -0.06 0.20 0.19 -0.04 3.65 3.94 3n2aA1 LYS 50 H -0.14 0.32 -0.16 -0.55 8.42 7.88 3n2aA1 LYS 50 HA -0.13 0.16 0.90 -0.75 4.32 4.49 3n2aA1 LYS 50 HB2 -0.14 0.03 -0.03 -0.04 1.87 1.70 3n2aA1 LYS 50 HB3 -0.30 -0.04 0.14 -0.04 1.79 1.56 3n2aA1 LYS 50 HG2 -0.22 -0.03 -0.06 -0.04 1.46 1.10 3n2aA1 LYS 50 HG3 -0.59 -0.07 -0.14 -0.04 1.46 0.62 3n2aA1 LYS 50 HD2 0.09 0.02 0.03 -0.04 1.69 1.78 3n2aA1 LYS 50 HD3 -0.04 0.04 0.17 -0.04 1.68 1.80 3n2aA1 LYS 50 HE2 -0.04 -0.01 -0.03 -0.04 2.99 2.86 3n2aA1 LYS 50 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 3n2aA1 ILE 51 H -0.15 0.20 0.18 -0.55 8.25 7.92 3n2aA1 ILE 51 HA -0.26 0.29 1.03 -0.75 4.18 4.49 3n2aA1 ILE 51 HB -0.02 0.01 0.11 -0.04 1.89 1.95 3n2aA1 ILE 51 HG12 -0.09 -0.07 -0.14 -0.04 1.49 1.15 3n2aA1 ILE 51 HG13 -0.11 -0.02 -0.65 -0.04 1.21 0.39 3n2aA1 ILE 51 HG23 0.00 -0.02 -0.26 -0.04 0.93 0.62 3n2aA1 ILE 51 HD13 -0.03 0.01 -0.06 -0.04 0.88 0.76 3n2aA1 PHE 52 H -0.11 0.70 0.39 -0.55 8.34 8.77 3n2aA1 PHE 52 HA 0.02 0.34 1.13 -0.75 4.62 5.36 3n2aA1 PHE 52 HB2 -0.01 -0.08 0.09 -0.04 3.15 3.11 3n2aA1 PHE 52 HB3 0.01 -0.01 -0.06 -0.04 3.06 2.96 3n2aA1 PHE 52 HD2 -0.01 0.01 -0.08 -0.04 7.28 7.16 3n2aA1 PHE 52 HE2 -0.02 0.03 -0.14 -0.04 7.38 7.21 3n2aA1 PHE 52 HZ -0.03 0.04 -0.12 -0.04 7.32 7.17 3n2aA1 THR 53 H 0.20 0.59 0.36 -0.55 8.28 8.87 3n2aA1 THR 53 HA 0.14 0.21 1.07 -0.75 4.39 5.05 3n2aA1 THR 53 HB 0.14 0.04 0.13 -0.04 4.32 4.59 3n2aA1 THR 53 HG23 0.12 -0.02 -0.19 -0.04 1.22 1.09 3n2aA1 VAL 54 H 0.12 0.72 0.32 -0.55 8.24 8.85 3n2aA1 VAL 54 HA 0.10 0.17 1.04 -0.75 4.13 4.69 3n2aA1 VAL 54 HB 0.07 -0.03 0.09 -0.04 2.12 2.22 3n2aA1 VAL 54 HG13 0.06 -0.03 -0.15 -0.04 0.97 0.81 3n2aA1 VAL 54 HG23 0.08 0.02 -0.33 -0.04 0.95 0.68 3n2aA1 ALA 55 H 0.10 0.83 0.40 -0.55 8.40 9.18 3n2aA1 ALA 55 HA 0.06 0.12 0.91 -0.75 4.34 4.68 3n2aA1 ALA 55 HB3 0.04 0.02 0.17 -0.04 1.41 1.60 3n2aA1 GLY 56 H 0.04 0.28 0.19 -0.55 8.43 8.39 3n2aA1 GLY 56 HA2 0.04 0.10 0.48 -0.51 4.01 4.11 3n2aA1 GLY 56 HA3 0.04 0.01 0.50 -0.51 4.01 4.06 3n2aA1 THR 57 H 0.01 0.45 0.15 -0.55 8.28 8.34 3n2aA1 THR 57 HA 0.05 0.17 0.65 -0.75 4.39 4.50 3n2aA1 THR 57 HB -0.06 -0.12 -0.06 -0.04 4.32 4.04 3n2aA1 THR 57 HG23 0.03 -0.00 -0.25 -0.04 1.22 0.96 3n2aA1 ASN 58 H 0.01 0.13 -0.02 -0.55 8.53 8.11 3n2aA1 ASN 58 HA 0.01 0.20 0.79 -0.75 4.76 5.00 3n2aA1 ASN 58 HB2 0.16 0.02 -0.08 -0.04 2.88 2.94 3n2aA1 ASN 58 HB3 0.00 0.03 -0.07 -0.04 2.79 2.72 3n2aA1 ASN 58 HD21 0.11 -0.15 -0.11 -0.04 7.03 6.84 3n2aA1 ASN 58 HD22 0.62 0.08 -0.20 -0.04 7.74 8.20 3n2aA1 GLY 59 H -0.02 0.14 0.04 -0.55 8.43 8.04 3n2aA1 GLY 59 HA2 -0.05 0.01 0.23 -0.51 4.01 3.68 3n2aA1 GLY 59 HA3 -0.02 0.24 0.50 -0.51 4.01 4.22 3n2aA1 LYS 60 H 0.01 0.13 -0.27 -0.55 8.42 7.74 3n2aA1 LYS 60 HA 0.03 0.15 0.21 -0.75 4.32 3.95 3n2aA1 LYS 60 HB2 0.01 -0.05 0.02 -0.04 1.87 1.81 3n2aA1 LYS 60 HB3 0.03 0.13 -0.09 -0.04 1.79 1.82 3n2aA1 LYS 60 HG2 0.04 0.04 -0.61 -0.04 1.46 0.89 3n2aA1 LYS 60 HG3 0.03 -0.15 -0.40 -0.04 1.46 0.89 3n2aA1 LYS 60 HD2 0.03 0.13 0.04 -0.04 1.69 1.85 3n2aA1 LYS 60 HD3 0.03 -0.10 0.01 -0.04 1.68 1.58 3n2aA1 LYS 60 HE2 -0.00 -0.08 -0.01 -0.04 2.99 2.85 3n2aA1 LYS 60 HE3 0.00 0.18 0.00 -0.04 2.99 3.13 3n2aA1 GLY 61 H -0.01 0.06 -0.09 -0.55 8.43 7.84 3n2aA1 GLY 61 HA2 -0.01 0.15 0.32 -0.51 4.01 3.96 3n2aA1 GLY 61 HA3 -0.02 0.08 0.23 -0.51 4.01 3.78 3n2aA1 THR 62 H -0.03 -0.03 -0.34 -0.55 8.28 7.34 3n2aA1 THR 62 HA -0.02 0.15 0.24 -0.75 4.39 4.01 3n2aA1 THR 62 HB -0.05 0.09 -0.08 -0.04 4.32 4.24 3n2aA1 THR 62 HG23 -0.02 0.01 -0.08 -0.04 1.22 1.08 3n2aA1 THR 63 H -0.02 0.38 -0.25 -0.55 8.28 7.84 3n2aA1 THR 63 HA -0.03 0.09 0.46 -0.75 4.39 4.15 3n2aA1 THR 63 HB 0.01 0.10 0.08 -0.04 4.32 4.47 3n2aA1 THR 63 HG23 -0.01 0.00 -0.18 -0.04 1.22 1.00 3n2aA1 CYS 64 H 0.01 0.60 -0.20 -0.55 8.50 8.35 3n2aA1 CYS 64 HA 0.03 0.02 0.25 -0.75 4.58 4.13 3n2aA1 CYS 64 HB2 0.02 0.09 0.10 -0.04 2.97 3.14 3n2aA1 CYS 64 HB3 0.04 -0.01 -0.09 -0.04 2.97 2.86 3n2aA1 CYS 65 H -0.00 0.42 -0.25 -0.55 8.50 8.12 3n2aA1 CYS 65 HA 0.01 0.05 0.27 -0.75 4.58 4.16 3n2aA1 CYS 65 HB2 0.00 0.05 0.04 -0.04 2.97 3.02 3n2aA1 CYS 65 HB3 0.00 0.03 -0.01 -0.04 2.97 2.95 3n2aA1 THR 66 H -0.01 0.37 -0.47 -0.55 8.28 7.62 3n2aA1 THR 66 HA -0.01 0.09 0.46 -0.75 4.39 4.17 3n2aA1 THR 66 HB -0.04 0.08 0.08 -0.04 4.32 4.40 3n2aA1 THR 66 HG23 -0.03 -0.01 -0.11 -0.04 1.22 1.02 3n2aA1 LEU 67 H -0.01 0.51 -0.08 -0.55 8.37 8.24 3n2aA1 LEU 67 HA -0.02 0.03 0.36 -0.75 4.35 3.97 3n2aA1 LEU 67 HB2 0.05 0.12 0.08 -0.04 1.64 1.84 3n2aA1 LEU 67 HB3 0.11 -0.01 -0.15 -0.04 1.64 1.55 3n2aA1 LEU 67 HG -0.04 0.07 0.00 -0.04 1.64 1.63 3n2aA1 LEU 67 HD13 0.04 -0.03 -0.17 -0.04 0.93 0.73 3n2aA1 LEU 67 HD23 -0.13 0.00 -0.07 -0.04 0.89 0.65 3n2aA1 GLU 68 H 0.02 0.64 -0.21 -0.55 8.60 8.50 3n2aA1 GLU 68 HA 0.01 -0.00 0.32 -0.75 4.29 3.86 3n2aA1 GLU 68 HB2 0.01 0.02 -0.03 -0.04 2.09 2.06 3n2aA1 GLU 68 HB3 0.01 0.10 0.05 -0.04 1.99 2.10 3n2aA1 GLU 68 HG2 0.00 0.02 -0.33 -0.04 2.34 2.00 3n2aA1 GLU 68 HG3 0.00 -0.06 -0.16 -0.04 2.34 2.09 3n2aA1 ALA 69 H -0.00 0.53 -0.29 -0.55 8.40 8.09 3n2aA1 ALA 69 HA -0.00 -0.00 0.27 -0.75 4.34 3.85 3n2aA1 ALA 69 HB3 -0.00 0.02 0.08 -0.04 1.41 1.47 3n2aA1 ILE 70 H -0.02 0.51 -0.23 -0.55 8.25 7.96 3n2aA1 ILE 70 HA -0.02 0.09 0.49 -0.75 4.18 3.98 3n2aA1 ILE 70 HB -0.04 0.10 0.03 -0.04 1.89 1.95 3n2aA1 ILE 70 HG12 -0.05 0.02 0.06 -0.04 1.49 1.48 3n2aA1 ILE 70 HG13 -0.03 0.06 -0.04 -0.04 1.21 1.16 3n2aA1 ILE 70 HG23 -0.06 -0.03 -0.32 -0.04 0.93 0.48 3n2aA1 ILE 70 HD13 -0.09 -0.02 -0.12 -0.04 0.88 0.61 3n2aA1 LEU 71 H -0.00 0.59 -0.16 -0.55 8.37 8.25 3n2aA1 LEU 71 HA -0.01 0.04 0.32 -0.75 4.35 3.94 3n2aA1 LEU 71 HB2 -0.00 0.05 0.01 -0.04 1.64 1.66 3n2aA1 LEU 71 HB3 -0.01 -0.05 -0.11 -0.04 1.64 1.42 3n2aA1 LEU 71 HG 0.04 0.11 -0.01 -0.04 1.64 1.73 3n2aA1 LEU 71 HD13 0.09 -0.03 -0.24 -0.04 0.93 0.71 3n2aA1 LEU 71 HD23 0.06 -0.01 -0.13 -0.04 0.89 0.77 3n2aA1 LEU 72 H -0.01 0.56 -0.21 -0.55 8.37 8.16 3n2aA1 LEU 72 HA -0.01 0.15 0.48 -0.75 4.35 4.22 3n2aA1 LEU 72 HB2 -0.01 0.10 0.08 -0.04 1.64 1.77 3n2aA1 LEU 72 HB3 -0.01 -0.02 -0.05 -0.04 1.64 1.52 3n2aA1 LEU 72 HG -0.01 0.10 -0.00 -0.04 1.64 1.68 3n2aA1 LEU 72 HD13 0.00 -0.03 -0.23 -0.04 0.93 0.63 3n2aA1 LEU 72 HD23 -0.01 0.01 0.04 -0.04 0.89 0.89 3n2aA1 ALA 73 H -0.01 0.60 -0.10 -0.55 8.40 8.34 3n2aA1 ALA 73 HA -0.01 0.02 0.49 -0.75 4.34 4.08 3n2aA1 ALA 73 HB3 -0.01 0.01 0.11 -0.04 1.41 1.47 3n2aA1 ALA 74 H -0.02 0.42 -0.48 -0.55 8.40 7.78 3n2aA1 ALA 74 HA -0.02 -0.03 0.65 -0.75 4.34 4.19 3n2aA1 ALA 74 HB3 -0.02 0.00 0.12 -0.04 1.41 1.47 3n2aA1 GLY 75 H -0.01 0.56 -0.46 -0.55 8.43 7.97 3n2aA1 GLY 75 HA2 -0.01 0.01 0.29 -0.51 4.01 3.79 3n2aA1 GLY 75 HA3 -0.01 -0.00 0.40 -0.51 4.01 3.88 3n2aA1 LEU 76 H -0.02 0.40 -0.07 -0.55 8.37 8.13 3n2aA1 LEU 76 HA -0.03 0.13 0.72 -0.75 4.35 4.41 3n2aA1 LEU 76 HB2 -0.03 0.02 -0.15 -0.04 1.64 1.44 3n2aA1 LEU 76 HB3 -0.04 -0.06 -0.02 -0.04 1.64 1.48 3n2aA1 LEU 76 HG -0.02 0.07 -0.17 -0.04 1.64 1.48 3n2aA1 LEU 76 HD13 -0.02 -0.02 -0.07 -0.04 0.93 0.77 3n2aA1 LEU 76 HD23 -0.03 0.01 -0.05 -0.04 0.89 0.78 3n2aA1 ARG 77 H -0.04 0.15 0.21 -0.55 8.46 8.23 3n2aA1 ARG 77 HA -0.03 0.12 0.84 -0.75 4.34 4.52 3n2aA1 ARG 77 HB2 -0.04 -0.08 0.31 -0.04 1.90 2.05 3n2aA1 ARG 77 HB3 -0.03 0.07 0.07 -0.04 1.80 1.88 3n2aA1 ARG 77 HG2 -0.02 -0.01 0.02 -0.04 1.67 1.63 3n2aA1 ARG 77 HG3 -0.02 -0.01 0.03 -0.04 1.67 1.63 3n2aA1 ARG 77 HD2 -0.02 -0.07 0.05 -0.04 3.22 3.14 3n2aA1 ARG 77 HD3 -0.02 0.10 0.13 -0.04 3.22 3.39 3n2aA1 VAL 78 H -0.03 0.16 0.22 -0.55 8.24 8.04 3n2aA1 VAL 78 HA -0.11 0.39 1.05 -0.75 4.13 4.71 3n2aA1 VAL 78 HB -0.03 -0.10 -0.00 -0.04 2.12 1.95 3n2aA1 VAL 78 HG13 -0.06 0.00 -0.21 -0.04 0.97 0.67 3n2aA1 VAL 78 HG23 -0.04 0.04 -0.46 -0.04 0.95 0.46 3n2aA1 GLY 79 H -0.24 0.57 0.41 -0.55 8.43 8.62 3n2aA1 GLY 79 HA2 0.02 0.31 1.04 -0.51 4.01 4.88 3n2aA1 GLY 79 HA3 -0.41 0.02 0.43 -0.51 4.01 3.54 3n2aA1 VAL 80 H 0.15 0.60 0.31 -0.55 8.24 8.76 3n2aA1 VAL 80 HA 0.02 0.29 1.00 -0.75 4.13 4.69 3n2aA1 VAL 80 HB 0.08 -0.06 0.05 -0.04 2.12 2.15 3n2aA1 VAL 80 HG13 0.07 -0.02 -0.28 -0.04 0.97 0.69 3n2aA1 VAL 80 HG23 0.02 -0.00 -0.22 -0.04 0.95 0.70 3n2aA1 TYR 81 H 0.30 0.62 0.36 -0.55 8.29 9.02 3n2aA1 TYR 81 HA 0.18 0.43 1.14 -0.75 4.56 5.56 3n2aA1 TYR 81 HB2 0.44 0.01 0.07 -0.04 3.06 3.54 3n2aA1 TYR 81 HB3 0.20 -0.10 0.26 -0.04 2.98 3.31 3n2aA1 TYR 81 HD2 0.08 0.08 0.04 -0.04 7.15 7.31 3n2aA1 TYR 81 HE2 -0.04 -0.09 -0.08 -0.04 6.85 6.59 3n2aA1 SER 82 H -0.12 0.68 0.34 -0.55 8.46 8.82 3n2aA1 SER 82 HA -0.15 0.08 0.80 -0.75 4.49 4.47 3n2aA1 SER 82 HB2 -0.06 -0.08 0.01 -0.04 3.95 3.77 3n2aA1 SER 82 HB3 -0.02 0.02 -0.25 -0.04 3.93 3.65 3n2aA1 SER 83 H -0.13 0.32 0.17 -0.55 8.46 8.28 3n2aA1 SER 83 HA -0.11 0.04 0.55 -0.75 4.49 4.22 3n2aA1 SER 83 HB2 -0.02 -0.08 0.05 -0.04 3.95 3.86 3n2aA1 SER 83 HB3 -0.02 0.11 -0.29 -0.04 3.93 3.69 3n2aA1 PRO 84 HA -0.13 0.08 0.30 -0.51 4.44 4.18 3n2aA1 PRO 84 HB2 -0.64 0.04 0.14 -0.04 2.28 1.78 3n2aA1 PRO 84 HB3 -0.35 0.02 0.12 -0.04 2.02 1.77 3n2aA1 PRO 84 HG2 -1.46 0.02 -0.07 -0.04 2.03 0.49 3n2aA1 PRO 84 HG3 -1.08 -0.02 0.07 -0.04 2.03 0.97 3n2aA1 PRO 84 HD2 -0.37 0.07 0.39 -0.04 3.68 3.74 3n2aA1 PRO 84 HD3 -0.30 0.12 0.08 -0.04 3.65 3.51 3n2aA1 HIS 85 H -0.40 0.12 0.06 -0.55 8.41 7.65 3n2aA1 HIS 85 HA -0.12 0.29 0.80 -0.75 4.63 4.84 3n2aA1 HIS 85 HB2 -0.03 -0.08 -0.02 -0.04 3.26 3.09 3n2aA1 HIS 85 HB3 -0.11 0.10 -0.09 -0.04 3.20 3.06 3n2aA1 HIS 85 HD2 0.07 -0.06 -0.90 -0.04 6.97 6.04 3n2aA1 HIS 85 HE1 0.36 0.03 -0.07 -0.04 7.75 8.03 3n2aA1 LEU 86 H 0.10 0.12 0.06 -0.55 8.37 8.10 3n2aA1 LEU 86 HA 0.12 0.13 0.59 -0.75 4.35 4.44 3n2aA1 LEU 86 HB2 0.05 -0.05 0.13 -0.04 1.64 1.72 3n2aA1 LEU 86 HB3 0.04 0.04 -0.07 -0.04 1.64 1.61 3n2aA1 LEU 86 HG 0.01 -0.03 -0.19 -0.04 1.64 1.40 3n2aA1 LEU 86 HD13 0.01 0.05 -0.14 -0.04 0.93 0.81 3n2aA1 LEU 86 HD23 0.08 -0.01 -0.08 -0.04 0.89 0.85 3n2aA1 LEU 87 H 0.11 -0.01 0.12 -0.55 8.37 8.03 3n2aA1 LEU 87 HA 0.10 0.25 0.88 -0.75 4.35 4.83 3n2aA1 LEU 87 HB2 0.05 -0.02 0.05 -0.04 1.64 1.68 3n2aA1 LEU 87 HB3 0.05 0.06 -0.02 -0.04 1.64 1.69 3n2aA1 LEU 87 HG 0.01 -0.13 -0.19 -0.04 1.64 1.29 3n2aA1 LEU 87 HD13 -0.00 0.01 -0.16 -0.04 0.93 0.74 3n2aA1 LEU 87 HD23 -0.01 0.06 -0.08 -0.04 0.89 0.82 3n2aA1 ARG 88 H 0.10 0.05 0.10 -0.55 8.46 8.15 3n2aA1 ARG 88 HA 0.02 0.25 0.97 -0.75 4.34 4.83 3n2aA1 ARG 88 HB2 -0.01 -0.01 0.04 -0.04 1.90 1.87 3n2aA1 ARG 88 HB3 -0.02 -0.09 -0.00 -0.04 1.80 1.65 3n2aA1 ARG 88 HG2 0.03 0.08 -0.09 -0.04 1.67 1.65 3n2aA1 ARG 88 HG3 0.04 -0.05 -0.32 -0.04 1.67 1.30 3n2aA1 ARG 88 HD2 0.02 -0.01 -0.04 -0.04 3.22 3.15 3n2aA1 ARG 88 HD3 0.03 0.10 -0.06 -0.04 3.22 3.25 3n2aA1 TYR 89 H -0.13 0.23 0.10 -0.55 8.29 7.95 3n2aA1 TYR 89 HA -1.00 0.09 0.40 -0.75 4.56 3.29 3n2aA1 TYR 89 HB2 -0.18 0.03 0.08 -0.04 3.06 2.96 3n2aA1 TYR 89 HB3 -0.16 -0.02 0.05 -0.04 2.98 2.80 3n2aA1 TYR 89 HD2 -0.06 -0.02 -0.16 -0.04 7.15 6.87 3n2aA1 TYR 89 HE2 0.22 0.03 -0.05 -0.04 6.85 7.00 3n2aA1 THR 90 H -0.08 0.05 -0.22 -0.55 8.28 7.47 3n2aA1 THR 90 HA -0.30 0.11 0.38 -0.75 4.39 3.82 3n2aA1 THR 90 HB 0.02 0.16 0.08 -0.04 4.32 4.54 3n2aA1 THR 90 HG23 -0.10 -0.03 -0.04 -0.04 1.22 1.01 3n2aA1 GLU 91 H -0.12 0.33 -0.50 -0.55 8.60 7.76 3n2aA1 GLU 91 HA -0.02 0.09 0.47 -0.75 4.29 4.08 3n2aA1 GLU 91 HB2 -0.02 0.03 0.06 -0.04 2.09 2.12 3n2aA1 GLU 91 HB3 -0.01 0.03 0.02 -0.04 1.99 1.99 3n2aA1 GLU 91 HG2 0.01 0.09 0.05 -0.04 2.34 2.45 3n2aA1 GLU 91 HG3 -0.01 -0.05 0.10 -0.04 2.34 2.34 3n2aA1 ARG 92 H -0.26 0.49 -0.27 -0.55 8.46 7.87 3n2aA1 ARG 92 HA -0.09 0.07 0.14 -0.75 4.34 3.70 3n2aA1 ARG 92 HB2 -0.44 0.02 0.11 -0.04 1.90 1.55 3n2aA1 ARG 92 HB3 -0.11 0.02 0.18 -0.04 1.80 1.84 3n2aA1 ARG 92 HG2 -0.12 0.03 -0.11 -0.04 1.67 1.42 3n2aA1 ARG 92 HG3 -0.44 -0.00 0.08 -0.04 1.67 1.27 3n2aA1 ARG 92 HD2 -0.59 -0.02 0.02 -0.04 3.22 2.60 3n2aA1 ARG 92 HD3 -0.02 0.07 0.05 -0.04 3.22 3.28 3n2aA1 VAL 93 H 0.03 0.27 -0.43 -0.55 8.24 7.56 3n2aA1 VAL 93 HA 0.19 0.37 1.18 -0.75 4.13 5.11 3n2aA1 VAL 93 HB 0.13 -0.11 0.10 -0.04 2.12 2.20 3n2aA1 VAL 93 HG13 -0.22 0.01 -0.17 -0.04 0.97 0.54 3n2aA1 VAL 93 HG23 0.04 -0.03 -0.17 -0.04 0.95 0.75 3n2aA1 ARG 94 H 0.19 0.61 0.27 -0.55 8.46 8.98 3n2aA1 ARG 94 HA 0.08 0.37 0.96 -0.75 4.34 4.99 3n2aA1 ARG 94 HB2 0.08 -0.07 0.02 -0.04 1.90 1.88 3n2aA1 ARG 94 HB3 0.05 -0.10 -0.28 -0.04 1.80 1.43 3n2aA1 ARG 94 HG2 0.04 0.01 -0.36 -0.04 1.67 1.32 3n2aA1 ARG 94 HG3 0.05 0.06 -0.25 -0.04 1.67 1.50 3n2aA1 ARG 94 HD2 0.03 0.16 -0.26 -0.04 3.22 3.11 3n2aA1 ARG 94 HD3 0.02 -0.05 -0.11 -0.04 3.22 3.04 3n2aA1 ILE 95 H 0.06 0.75 0.26 -0.55 8.25 8.77 3n2aA1 ILE 95 HA 0.08 0.28 0.97 -0.75 4.18 4.76 3n2aA1 ILE 95 HB 0.04 -0.02 0.07 -0.04 1.89 1.94 3n2aA1 ILE 95 HG12 0.27 0.04 -0.01 -0.04 1.49 1.75 3n2aA1 ILE 95 HG13 0.14 -0.11 -0.50 -0.04 1.21 0.70 3n2aA1 ILE 95 HG23 0.04 0.02 -0.09 -0.04 0.93 0.85 3n2aA1 ILE 95 HD13 0.06 -0.01 -0.16 -0.04 0.88 0.73 3n2aA1 GLN 96 H 0.01 0.54 0.28 -0.55 8.47 8.76 3n2aA1 GLN 96 HA 0.00 0.05 0.39 -0.75 4.36 4.06 3n2aA1 GLN 96 HB2 0.01 0.12 0.10 -0.04 2.15 2.34 3n2aA1 GLN 96 HB3 0.00 0.01 0.26 -0.04 2.02 2.25 3n2aA1 GLN 96 HG2 0.00 -0.02 -0.09 -0.04 2.40 2.25 3n2aA1 GLN 96 HG3 -0.00 0.02 0.02 -0.04 2.39 2.39 3n2aA1 GLN 96 HE21 -0.01 0.24 0.03 -0.04 6.97 7.18 3n2aA1 GLN 96 HE22 -0.01 -0.02 0.03 -0.04 7.69 7.65 3n2aA1 GLY 97 H 0.03 0.07 -0.48 -0.55 8.43 7.49 3n2aA1 GLY 97 HA2 0.02 -0.04 0.14 -0.51 4.01 3.63 3n2aA1 GLY 97 HA3 0.01 0.13 0.32 -0.51 4.01 3.96 3n2aA1 GLN 98 H 0.03 0.43 -0.37 -0.55 8.47 8.01 3n2aA1 GLN 98 HA 0.02 0.12 0.83 -0.75 4.36 4.58 3n2aA1 GLN 98 HB2 0.02 0.10 0.03 -0.04 2.15 2.25 3n2aA1 GLN 98 HB3 0.02 0.00 0.04 -0.04 2.02 2.04 3n2aA1 GLN 98 HG2 0.01 0.22 -0.17 -0.04 2.40 2.42 3n2aA1 GLN 98 HG3 0.01 -0.04 -0.03 -0.04 2.39 2.29 3n2aA1 GLN 98 HE21 0.01 -0.05 -0.04 -0.04 6.97 6.85 3n2aA1 GLN 98 HE22 0.01 0.09 -0.08 -0.04 7.69 7.67 3n2aA1 GLU 99 H 0.03 0.07 0.16 -0.55 8.60 8.32 3n2aA1 GLU 99 HA 0.06 0.31 0.82 -0.75 4.29 4.72 3n2aA1 GLU 99 HB2 0.03 -0.07 0.05 -0.04 2.09 2.06 3n2aA1 GLU 99 HB3 0.05 0.01 0.02 -0.04 1.99 2.02 3n2aA1 GLU 99 HG2 0.02 0.25 -0.07 -0.04 2.34 2.50 3n2aA1 GLU 99 HG3 0.02 -0.01 0.02 -0.04 2.34 2.33 3n2aA1 LEU 100 H 0.11 0.22 0.23 -0.55 8.37 8.39 3n2aA1 LEU 100 HA 0.03 0.19 0.76 -0.75 4.35 4.57 3n2aA1 LEU 100 HB2 0.02 -0.03 0.04 -0.04 1.64 1.63 3n2aA1 LEU 100 HB3 -0.05 -0.12 0.14 -0.04 1.64 1.56 3n2aA1 LEU 100 HG 0.00 0.14 0.02 -0.04 1.64 1.75 3n2aA1 LEU 100 HD13 -0.21 -0.00 -0.07 -0.04 0.93 0.60 3n2aA1 LEU 100 HD23 -0.01 0.03 -0.11 -0.04 0.89 0.75 3n2aA1 SER 101 H 0.02 0.13 0.16 -0.55 8.46 8.23 3n2aA1 SER 101 HA 0.06 0.17 0.49 -0.75 4.49 4.46 3n2aA1 SER 101 HB2 0.04 -0.03 0.15 -0.04 3.95 4.07 3n2aA1 SER 101 HB3 0.02 0.18 0.14 -0.04 3.93 4.23 3n2aA1 GLU 102 H 0.08 0.22 0.21 -0.55 8.60 8.56 3n2aA1 GLU 102 HA 0.14 0.10 0.49 -0.75 4.29 4.27 3n2aA1 GLU 102 HB2 0.08 0.05 0.16 -0.04 2.09 2.34 3n2aA1 GLU 102 HB3 0.10 -0.10 0.13 -0.04 1.99 2.09 3n2aA1 GLU 102 HG2 0.05 -0.01 0.09 -0.04 2.34 2.43 3n2aA1 GLU 102 HG3 0.06 0.07 0.15 -0.04 2.34 2.57 3n2aA1 ALA 103 H 0.08 0.10 -0.12 -0.55 8.40 7.93 3n2aA1 ALA 103 HA 0.16 0.16 0.43 -0.75 4.34 4.34 3n2aA1 ALA 103 HB3 0.09 0.04 0.06 -0.04 1.41 1.55 3n2aA1 GLU 104 H 0.03 0.06 -0.29 -0.55 8.60 7.85 3n2aA1 GLU 104 HA -0.07 0.00 0.46 -0.75 4.29 3.92 3n2aA1 GLU 104 HB2 -0.08 0.10 0.09 -0.04 2.09 2.16 3n2aA1 GLU 104 HB3 -0.17 0.00 -0.01 -0.04 1.99 1.77 3n2aA1 GLU 104 HG2 -0.09 0.10 0.03 -0.04 2.34 2.34 3n2aA1 GLU 104 HG3 -0.05 -0.12 0.05 -0.04 2.34 2.18 3n2aA1 HIS 105 H 0.08 0.33 -0.22 -0.55 8.41 8.05 3n2aA1 HIS 105 HA -0.29 0.09 0.43 -0.75 4.63 4.11 3n2aA1 HIS 105 HB2 -0.01 0.06 0.18 -0.04 3.26 3.45 3n2aA1 HIS 105 HB3 -0.18 -0.04 -0.03 -0.04 3.20 2.91 3n2aA1 HIS 105 HD2 -0.22 -0.01 -0.06 -0.04 6.97 6.64 3n2aA1 HIS 105 HE1 -0.03 0.07 0.05 -0.04 7.75 7.80 3n2aA1 SER 106 H 0.10 0.49 -0.04 -0.55 8.46 8.46 3n2aA1 SER 106 HA -0.32 -0.04 0.39 -0.75 4.49 3.77 3n2aA1 SER 106 HB2 0.16 0.06 0.16 -0.04 3.95 4.29 3n2aA1 SER 106 HB3 0.29 0.14 -0.01 -0.04 3.93 4.31 3n2aA1 HIS 107 H 0.16 0.49 -0.14 -0.55 8.41 8.37 3n2aA1 HIS 107 HA -0.02 -0.04 0.50 -0.75 4.63 4.33 3n2aA1 HIS 107 HB2 -0.07 0.05 0.17 -0.04 3.26 3.38 3n2aA1 HIS 107 HB3 -0.06 0.01 -0.01 -0.04 3.20 3.09 3n2aA1 HIS 107 HD2 -0.00 0.01 -0.00 -0.04 6.97 6.93 3n2aA1 HIS 107 HE1 0.03 -0.05 -0.07 -0.04 7.75 7.62 3n2aA1 SER 108 H -0.15 0.45 -0.21 -0.55 8.46 8.00 3n2aA1 SER 108 HA -0.15 0.07 0.48 -0.75 4.49 4.13 3n2aA1 SER 108 HB2 -0.27 0.06 0.09 -0.04 3.95 3.79 3n2aA1 SER 108 HB3 -0.45 0.01 0.16 -0.04 3.93 3.61 3n2aA1 PHE 109 H -0.46 0.73 -0.02 -0.55 8.34 8.04 3n2aA1 PHE 109 HA -0.27 -0.01 0.31 -0.75 4.62 3.89 3n2aA1 PHE 109 HB2 -1.67 0.12 0.12 -0.04 3.15 1.68 3n2aA1 PHE 109 HB3 -2.08 -0.03 -0.06 -0.04 3.06 0.85 3n2aA1 PHE 109 HD2 -0.25 -0.00 -0.12 -0.04 7.28 6.87 3n2aA1 PHE 109 HE2 -0.17 -0.06 -0.19 -0.04 7.38 6.92 3n2aA1 PHE 109 HZ -0.43 -0.05 -0.08 -0.04 7.32 6.73 3n2aA1 ALA 110 H -0.39 0.55 -0.35 -0.55 8.40 7.66 3n2aA1 ALA 110 HA 0.22 0.02 0.29 -0.75 4.34 4.11 3n2aA1 ALA 110 HB3 0.13 0.02 -0.01 -0.04 1.41 1.51 3n2aA1 GLN 111 H -0.07 0.45 -0.19 -0.55 8.47 8.11 3n2aA1 GLN 111 HA 0.00 0.01 0.56 -0.75 4.36 4.18 3n2aA1 GLN 111 HB2 -0.07 0.12 0.12 -0.04 2.15 2.28 3n2aA1 GLN 111 HB3 -0.04 -0.01 0.03 -0.04 2.02 1.97 3n2aA1 GLN 111 HG2 -0.01 -0.07 0.04 -0.04 2.40 2.32 3n2aA1 GLN 111 HG3 -0.03 0.30 0.13 -0.04 2.39 2.75 3n2aA1 GLN 111 HE21 -0.04 0.02 -0.02 -0.04 6.97 6.89 3n2aA1 GLN 111 HE22 -0.03 -0.00 -0.00 -0.04 7.69 7.61 3n2aA1 ILE 112 H -0.04 0.48 -0.14 -0.55 8.25 7.99 3n2aA1 ILE 112 HA -0.10 0.06 0.40 -0.75 4.18 3.78 3n2aA1 ILE 112 HB 0.03 0.08 0.08 -0.04 1.89 2.05 3n2aA1 ILE 112 HG12 -0.08 0.18 -0.08 -0.04 1.49 1.47 3n2aA1 ILE 112 HG13 -0.08 -0.08 -0.16 -0.04 1.21 0.84 3n2aA1 ILE 112 HG23 -0.57 -0.02 -0.12 -0.04 0.93 0.18 3n2aA1 ILE 112 HD13 -0.12 0.01 -0.25 -0.04 0.88 0.48 3n2aA1 GLU 113 H 0.19 0.62 -0.09 -0.55 8.60 8.76 3n2aA1 GLU 113 HA 0.33 -0.01 0.33 -0.75 4.29 4.18 3n2aA1 GLU 113 HB2 0.74 -0.05 0.03 -0.04 2.09 2.77 3n2aA1 GLU 113 HB3 0.40 0.09 0.11 -0.04 1.99 2.55 3n2aA1 GLU 113 HG2 0.23 0.04 -0.06 -0.04 2.34 2.51 3n2aA1 GLU 113 HG3 0.20 0.02 -0.22 -0.04 2.34 2.29 3n2aA1 ALA 114 H 0.09 0.43 -0.27 -0.55 8.40 8.10 3n2aA1 ALA 114 HA 0.06 0.00 0.37 -0.75 4.34 4.02 3n2aA1 ALA 114 HB3 0.04 0.01 0.10 -0.04 1.41 1.51 3n2aA1 GLY 115 H -0.00 0.51 -0.15 -0.55 8.43 8.24 3n2aA1 GLY 115 HA2 -0.01 0.00 0.38 -0.51 4.01 3.87 3n2aA1 GLY 115 HA3 -0.03 0.05 0.27 -0.51 4.01 3.78 3n2aA1 ARG 116 H -0.03 0.49 -0.28 -0.55 8.46 8.09 3n2aA1 ARG 116 HA -0.04 -0.02 0.36 -0.75 4.34 3.89 3n2aA1 ARG 116 HB2 -0.05 -0.07 0.00 -0.04 1.90 1.74 3n2aA1 ARG 116 HB3 -0.15 0.01 0.02 -0.04 1.80 1.64 3n2aA1 ARG 116 HG2 0.05 0.28 0.06 -0.04 1.67 2.02 3n2aA1 ARG 116 HG3 0.05 0.05 -0.37 -0.04 1.67 1.35 3n2aA1 ARG 116 HD2 0.07 0.02 -0.05 -0.04 3.22 3.22 3n2aA1 ARG 116 HD3 -0.06 -0.11 -0.09 -0.04 3.22 2.92 3n2aA1 GLY 117 H 0.03 0.34 -0.32 -0.55 8.43 7.93 3n2aA1 GLY 117 HA2 0.03 0.07 0.30 -0.51 4.01 3.90 3n2aA1 GLY 117 HA3 0.02 -0.03 0.39 -0.51 4.01 3.88 3n2aA1 ASP 118 H 0.02 0.10 0.21 -0.55 8.40 8.19 3n2aA1 ASP 118 HA 0.04 0.00 0.69 -0.75 4.63 4.61 3n2aA1 ASP 118 HB2 0.02 0.00 0.09 -0.04 2.71 2.78 3n2aA1 ASP 118 HB3 0.02 0.00 0.15 -0.04 2.70 2.83 3n2aA1 ILE 119 H 0.02 0.67 -0.17 -0.55 8.25 8.22 3n2aA1 ILE 119 HA 0.02 -0.03 0.49 -0.75 4.18 3.91 3n2aA1 ILE 119 HB -0.00 0.15 0.14 -0.04 1.89 2.13 3n2aA1 ILE 119 HG12 0.00 -0.07 0.02 -0.04 1.49 1.41 3n2aA1 ILE 119 HG13 0.01 -0.08 0.06 -0.04 1.21 1.16 3n2aA1 ILE 119 HG23 -0.00 0.02 -0.11 -0.04 0.93 0.80 3n2aA1 ILE 119 HD13 -0.01 0.02 0.02 -0.04 0.88 0.88 3n2aA1 SER 120 H 0.02 0.06 0.19 -0.55 8.46 8.19 3n2aA1 SER 120 HA 0.07 0.15 0.61 -0.75 4.49 4.57 3n2aA1 SER 120 HB2 0.02 -0.09 0.07 -0.04 3.95 3.92 3n2aA1 SER 120 HB3 0.04 0.01 -0.02 -0.04 3.93 3.92 3n2aA1 LEU 121 H 0.12 0.28 0.14 -0.55 8.37 8.37 3n2aA1 LEU 121 HA 0.07 0.08 0.73 -0.75 4.35 4.47 3n2aA1 LEU 121 HB2 0.16 0.05 -0.03 -0.04 1.64 1.78 3n2aA1 LEU 121 HB3 0.08 -0.11 -0.06 -0.04 1.64 1.51 3n2aA1 LEU 121 HG -0.04 0.15 -0.52 -0.04 1.64 1.19 3n2aA1 LEU 121 HD13 -0.39 0.01 -0.17 -0.04 0.93 0.34 3n2aA1 LEU 121 HD23 -0.03 0.02 -0.16 -0.04 0.89 0.68 3n2aA1 THR 122 H 0.13 0.09 0.10 -0.55 8.28 8.05 3n2aA1 THR 122 HA 0.14 0.24 0.69 -0.75 4.39 4.71 3n2aA1 THR 122 HB 0.19 -0.02 0.16 -0.04 4.32 4.61 3n2aA1 THR 122 HG23 0.10 0.06 0.03 -0.04 1.22 1.36 3n2aA1 TYR 123 H 0.27 0.24 0.17 -0.55 8.29 8.42 3n2aA1 TYR 123 HA 0.09 0.14 0.43 -0.75 4.56 4.47 3n2aA1 TYR 123 HB2 0.06 0.25 0.12 -0.04 3.06 3.45 3n2aA1 TYR 123 HB3 0.15 -0.10 0.13 -0.04 2.98 3.13 3n2aA1 TYR 123 HD2 0.17 0.05 -0.46 -0.04 7.15 6.87 3n2aA1 TYR 123 HE2 0.27 0.03 -0.04 -0.04 6.85 7.06 3n2aA1 PHE 124 H 0.48 0.09 -0.13 -0.55 8.34 8.23 3n2aA1 PHE 124 HA 0.43 0.13 0.34 -0.75 4.62 4.76 3n2aA1 PHE 124 HB2 0.21 0.04 0.06 -0.04 3.15 3.42 3n2aA1 PHE 124 HB3 0.18 -0.02 0.05 -0.04 3.06 3.23 3n2aA1 PHE 124 HD2 0.20 -0.00 -0.05 -0.04 7.28 7.39 3n2aA1 PHE 124 HE2 0.08 -0.05 -0.02 -0.04 7.38 7.35 3n2aA1 PHE 124 HZ 0.18 0.14 -0.01 -0.04 7.32 7.59 3n2aA1 GLU 125 H 0.27 0.00 -0.22 -0.55 8.60 8.10 3n2aA1 GLU 125 HA 0.00 0.05 0.52 -0.75 4.29 4.11 3n2aA1 GLU 125 HB2 0.13 -0.03 0.14 -0.04 2.09 2.30 3n2aA1 GLU 125 HB3 0.04 0.12 -0.02 -0.04 1.99 2.08 3n2aA1 GLU 125 HG2 0.09 0.06 0.07 -0.04 2.34 2.52 3n2aA1 GLU 125 HG3 0.18 -0.11 0.07 -0.04 2.34 2.44 3n2aA1 PHE 126 H 0.28 0.68 -0.17 -0.55 8.34 8.57 3n2aA1 PHE 126 HA 0.05 0.07 0.37 -0.75 4.62 4.35 3n2aA1 PHE 126 HB2 0.03 0.22 0.04 -0.04 3.15 3.40 3n2aA1 PHE 126 HB3 0.00 0.01 -0.01 -0.04 3.06 3.02 3n2aA1 PHE 126 HD2 0.13 -0.02 -0.13 -0.04 7.28 7.21 3n2aA1 PHE 126 HE2 0.13 0.07 -0.05 -0.04 7.38 7.49 3n2aA1 PHE 126 HZ 0.32 0.03 -0.10 -0.04 7.32 7.54 3n2aA1 GLY 127 H 0.26 0.55 -0.11 -0.55 8.43 8.58 3n2aA1 GLY 127 HA2 0.44 0.00 0.36 -0.51 4.01 4.31 3n2aA1 GLY 127 HA3 0.35 0.02 0.27 -0.51 4.01 4.14 3n2aA1 THR 128 H -0.14 0.47 -0.31 -0.55 8.28 7.74 3n2aA1 THR 128 HA -0.73 0.03 0.37 -0.75 4.39 3.31 3n2aA1 THR 128 HB -0.23 0.07 0.12 -0.04 4.32 4.24 3n2aA1 THR 128 HG23 -0.18 -0.01 -0.28 -0.04 1.22 0.71 3n2aA1 LEU 129 H -0.12 0.61 -0.04 -0.55 8.37 8.27 3n2aA1 LEU 129 HA -0.15 0.07 0.44 -0.75 4.35 3.95 3n2aA1 LEU 129 HB2 -0.15 0.05 0.08 -0.04 1.64 1.58 3n2aA1 LEU 129 HB3 -0.14 0.01 -0.07 -0.04 1.64 1.41 3n2aA1 LEU 129 HG -0.10 0.09 0.04 -0.04 1.64 1.63 3n2aA1 LEU 129 HD13 -0.15 -0.00 -0.10 -0.04 0.93 0.64 3n2aA1 LEU 129 HD23 -0.08 0.01 -0.07 -0.04 0.89 0.70 3n2aA1 SER 130 H -0.08 0.56 -0.24 -0.55 8.46 8.16 3n2aA1 SER 130 HA -0.23 0.05 0.35 -0.75 4.49 3.90 3n2aA1 SER 130 HB2 -0.16 0.04 -0.01 -0.04 3.95 3.78 3n2aA1 SER 130 HB3 -0.28 0.07 0.09 -0.04 3.93 3.77 3n2aA1 ALA 131 H -0.33 0.60 -0.15 -0.55 8.40 7.97 3n2aA1 ALA 131 HA -0.57 -0.05 0.38 -0.75 4.34 3.35 3n2aA1 ALA 131 HB3 -0.72 0.03 0.10 -0.04 1.41 0.78 3n2aA1 LEU 132 H -0.31 0.52 -0.23 -0.55 8.37 7.80 3n2aA1 LEU 132 HA 0.04 -0.01 0.36 -0.75 4.35 3.98 3n2aA1 LEU 132 HB2 -0.12 0.07 0.14 -0.04 1.64 1.69 3n2aA1 LEU 132 HB3 -0.04 0.15 0.06 -0.04 1.64 1.77 3n2aA1 LEU 132 HG -0.16 0.13 0.02 -0.04 1.64 1.59 3n2aA1 LEU 132 HD13 -0.06 0.01 -0.13 -0.04 0.93 0.71 3n2aA1 LEU 132 HD23 0.07 -0.01 -0.07 -0.04 0.89 0.84 3n2aA1 GLN 133 H -0.20 0.49 -0.19 -0.55 8.47 8.02 3n2aA1 GLN 133 HA -0.10 0.10 0.54 -0.75 4.36 4.15 3n2aA1 GLN 133 HB2 -0.13 0.03 0.06 -0.04 2.15 2.07 3n2aA1 GLN 133 HB3 -0.20 0.07 0.17 -0.04 2.02 2.02 3n2aA1 GLN 133 HG2 -0.12 -0.06 -0.01 -0.04 2.40 2.17 3n2aA1 GLN 133 HG3 -0.13 -0.04 -0.28 -0.04 2.39 1.89 3n2aA1 GLN 133 HE21 -0.05 0.05 -0.00 -0.04 6.97 6.92 3n2aA1 GLN 133 HE22 -0.08 -0.07 -0.02 -0.04 7.69 7.48 3n2aA1 LEU 134 H -0.33 0.61 -0.07 -0.55 8.37 8.04 3n2aA1 LEU 134 HA -0.20 -0.02 0.41 -0.75 4.35 3.78 3n2aA1 LEU 134 HB2 -0.55 0.12 0.12 -0.04 1.64 1.29 3n2aA1 LEU 134 HB3 -0.34 -0.06 -0.05 -0.04 1.64 1.14 3n2aA1 LEU 134 HG -0.39 0.11 -0.00 -0.04 1.64 1.33 3n2aA1 LEU 134 HD13 -0.64 -0.04 -0.14 -0.04 0.93 0.06 3n2aA1 LEU 134 HD23 -0.33 -0.01 -0.13 -0.04 0.89 0.38 3n2aA1 PHE 135 H -0.36 0.61 -0.16 -0.55 8.34 7.88 3n2aA1 PHE 135 HA -0.07 -0.02 0.48 -0.75 4.62 4.25 3n2aA1 PHE 135 HB2 -0.09 0.09 0.10 -0.04 3.15 3.22 3n2aA1 PHE 135 HB3 -0.06 0.05 -0.06 -0.04 3.06 2.95 3n2aA1 PHE 135 HD2 -0.08 0.01 -0.13 -0.04 7.28 7.04 3n2aA1 PHE 135 HE2 -0.03 0.00 -0.13 -0.04 7.38 7.18 3n2aA1 PHE 135 HZ 0.09 -0.02 -0.63 -0.04 7.32 6.72 3n2aA1 LYS 136 H 0.04 0.60 -0.05 -0.55 8.42 8.46 3n2aA1 LYS 136 HA 0.01 0.11 0.43 -0.75 4.32 4.11 3n2aA1 LYS 136 HB2 -0.01 0.08 0.16 -0.04 1.87 2.05 3n2aA1 LYS 136 HB3 -0.04 0.02 0.20 -0.04 1.79 1.94 3n2aA1 LYS 136 HG2 -0.02 -0.07 -0.21 -0.04 1.46 1.12 3n2aA1 LYS 136 HG3 -0.02 0.01 0.01 -0.04 1.46 1.42 3n2aA1 LYS 136 HD2 -0.03 0.09 0.02 -0.04 1.69 1.72 3n2aA1 LYS 136 HD3 -0.04 -0.08 -0.00 -0.04 1.68 1.52 3n2aA1 LYS 136 HE2 -0.03 -0.11 -0.02 -0.04 2.99 2.79 3n2aA1 LYS 136 HE3 -0.02 -0.03 0.03 -0.04 2.99 2.93 3n2aA1 GLN 137 H -0.04 0.48 -0.18 -0.55 8.47 8.19 3n2aA1 GLN 137 HA -0.03 0.05 0.48 -0.75 4.36 4.11 3n2aA1 GLN 137 HB2 -0.05 -0.09 0.10 -0.04 2.15 2.08 3n2aA1 GLN 137 HB3 -0.05 -0.01 0.09 -0.04 2.02 2.00 3n2aA1 GLN 137 HG2 -0.08 0.23 0.13 -0.04 2.40 2.64 3n2aA1 GLN 137 HG3 -0.07 -0.06 -0.08 -0.04 2.39 2.14 3n2aA1 GLN 137 HE21 -0.12 -0.09 -0.04 -0.04 6.97 6.68 3n2aA1 GLN 137 HE22 -0.12 -0.02 -0.02 -0.04 7.69 7.49 3n2aA1 ALA 138 H 0.00 0.36 -0.50 -0.55 8.40 7.72 3n2aA1 ALA 138 HA -0.01 0.04 0.53 -0.75 4.34 4.14 3n2aA1 ALA 138 HB3 0.03 -0.01 0.07 -0.04 1.41 1.45 3n2aA1 LYS 139 H -0.01 0.41 -0.29 -0.55 8.42 7.98 3n2aA1 LYS 139 HA -0.02 0.06 0.34 -0.75 4.32 3.95 3n2aA1 LYS 139 HB2 -0.02 0.06 0.08 -0.04 1.87 1.95 3n2aA1 LYS 139 HB3 -0.02 -0.06 0.12 -0.04 1.79 1.79 3n2aA1 LYS 139 HG2 -0.02 0.11 -0.29 -0.04 1.46 1.23 3n2aA1 LYS 139 HG3 -0.02 -0.10 -0.04 -0.04 1.46 1.26 3n2aA1 LYS 139 HD2 -0.02 -0.03 0.04 -0.04 1.69 1.64 3n2aA1 LYS 139 HD3 -0.02 0.20 0.02 -0.04 1.68 1.84 3n2aA1 LYS 139 HE2 -0.02 0.01 0.02 -0.04 2.99 2.96 3n2aA1 LYS 139 HE3 -0.02 -0.08 0.00 -0.04 2.99 2.86 3n2aA1 LEU 140 H -0.02 0.21 0.00 -0.55 8.37 8.01 3n2aA1 LEU 140 HA -0.04 0.07 0.50 -0.75 4.35 4.13 3n2aA1 LEU 140 HB2 -0.09 0.09 -0.12 -0.04 1.64 1.49 3n2aA1 LEU 140 HB3 -0.10 -0.03 -0.12 -0.04 1.64 1.36 3n2aA1 LEU 140 HG 0.02 0.11 -0.24 -0.04 1.64 1.48 3n2aA1 LEU 140 HD13 -0.00 -0.04 -0.10 -0.04 0.93 0.75 3n2aA1 LEU 140 HD23 -0.00 -0.00 -0.31 -0.04 0.89 0.53 3n2aA1 ASP 141 H -0.07 0.45 0.34 -0.55 8.40 8.57 3n2aA1 ASP 141 HA -0.07 0.12 0.78 -0.75 4.63 4.71 3n2aA1 ASP 141 HB2 -0.07 0.06 0.24 -0.04 2.71 2.91 3n2aA1 ASP 141 HB3 -0.07 -0.00 0.08 -0.04 2.70 2.67 3n2aA1 VAL 142 H -0.13 0.42 0.31 -0.55 8.24 8.28 3n2aA1 VAL 142 HA -0.26 0.39 0.98 -0.75 4.13 4.49 3n2aA1 VAL 142 HB -0.16 -0.09 -0.04 -0.04 2.12 1.80 3n2aA1 VAL 142 HG13 -0.48 -0.01 -0.27 -0.04 0.97 0.16 3n2aA1 VAL 142 HG23 -0.16 -0.00 -0.26 -0.04 0.95 0.49 3n2aA1 VAL 143 H -0.29 0.65 0.32 -0.55 8.24 8.37 3n2aA1 VAL 143 HA -0.40 0.19 0.96 -0.75 4.13 4.13 3n2aA1 VAL 143 HB -0.25 0.04 -0.05 -0.04 2.12 1.82 3n2aA1 VAL 143 HG13 -0.40 -0.02 -0.28 -0.04 0.97 0.22 3n2aA1 VAL 143 HG23 -0.57 -0.01 -0.24 -0.04 0.95 0.09 3n2aA1 ILE 144 H -0.22 0.71 0.33 -0.55 8.25 8.52 3n2aA1 ILE 144 HA 0.04 0.28 1.00 -0.75 4.18 4.74 3n2aA1 ILE 144 HB 0.01 -0.02 0.21 -0.04 1.89 2.05 3n2aA1 ILE 144 HG12 0.19 0.01 -0.14 -0.04 1.49 1.51 3n2aA1 ILE 144 HG13 -0.05 -0.05 -0.37 -0.04 1.21 0.70 3n2aA1 ILE 144 HG23 0.09 -0.02 -0.15 -0.04 0.93 0.81 3n2aA1 ILE 144 HD13 0.04 0.01 -0.20 -0.04 0.88 0.70 3n2aA1 LEU 145 H 0.10 0.80 0.37 -0.55 8.37 9.10 3n2aA1 LEU 145 HA 0.25 0.09 0.96 -0.75 4.35 4.90 3n2aA1 LEU 145 HB2 0.14 -0.01 0.14 -0.04 1.64 1.87 3n2aA1 LEU 145 HB3 0.22 -0.05 -0.05 -0.04 1.64 1.72 3n2aA1 LEU 145 HG 0.05 0.01 -0.28 -0.04 1.64 1.38 3n2aA1 LEU 145 HD13 0.08 0.01 -0.09 -0.04 0.93 0.89 3n2aA1 LEU 145 HD23 0.20 0.00 -0.14 -0.04 0.89 0.92 3n2aA1 GLU 146 H 0.15 0.64 0.24 -0.55 8.60 9.08 3n2aA1 GLU 146 HA 0.08 0.13 0.89 -0.75 4.29 4.65 3n2aA1 GLU 146 HB2 0.03 -0.02 0.11 -0.04 2.09 2.17 3n2aA1 GLU 146 HB3 -0.02 0.05 0.29 -0.04 1.99 2.27 3n2aA1 GLU 146 HG2 0.00 0.13 -0.35 -0.04 2.34 2.08 3n2aA1 GLU 146 HG3 0.02 -0.03 -0.00 -0.04 2.34 2.29 3n2aA1 VAL 147 H 0.09 0.64 0.22 -0.55 8.24 8.64 3n2aA1 VAL 147 HA 0.18 -0.04 0.41 -0.75 4.13 3.93 3n2aA1 VAL 147 HB 0.06 -0.00 0.13 -0.04 2.12 2.27 3n2aA1 VAL 147 HG13 0.06 -0.01 -0.45 -0.04 0.97 0.53 3n2aA1 VAL 147 HG23 0.10 0.03 -0.18 -0.04 0.95 0.87 3n2aA1 GLY 148 H 0.17 0.01 0.10 -0.55 8.43 8.16 3n2aA1 GLY 148 HA2 -0.19 0.13 0.33 -0.51 4.01 3.77 3n2aA1 GLY 148 HA3 -0.69 -0.06 0.29 -0.51 4.01 3.04 3n2aA1 LEU 149 H -0.07 0.10 -0.08 -0.55 8.37 7.78 3n2aA1 LEU 149 HA -0.02 0.16 0.65 -0.75 4.35 4.38 3n2aA1 LEU 149 HB2 -0.12 0.08 -0.21 -0.04 1.64 1.35 3n2aA1 LEU 149 HB3 -0.08 -0.06 0.00 -0.04 1.64 1.46 3n2aA1 LEU 149 HG 0.01 -0.02 -0.20 -0.04 1.64 1.38 3n2aA1 LEU 149 HD13 0.05 0.01 0.05 -0.04 0.93 1.00 3n2aA1 LEU 149 HD23 -0.03 -0.00 -0.06 -0.04 0.89 0.75 3n2aA1 GLY 150 H 0.03 0.20 0.05 -0.55 8.43 8.16 3n2aA1 GLY 150 HA2 0.03 0.03 0.28 -0.51 4.01 3.85 3n2aA1 GLY 150 HA3 0.01 -0.01 0.24 -0.51 4.01 3.75 3n2aA1 GLY 151 H 0.01 -0.03 0.06 -0.55 8.43 7.92 3n2aA1 GLY 151 HA2 0.04 0.03 0.23 -0.51 4.01 3.79 3n2aA1 GLY 151 HA3 -0.01 0.23 0.53 -0.51 4.01 4.25 3n2aA1 ARG 152 H -0.02 0.42 0.21 -0.55 8.46 8.51 3n2aA1 ARG 152 HA -0.00 0.22 0.27 -0.75 4.34 4.08 3n2aA1 ARG 152 HB2 -0.03 0.09 0.21 -0.04 1.90 2.13 3n2aA1 ARG 152 HB3 -0.01 -0.17 0.16 -0.04 1.80 1.73 3n2aA1 ARG 152 HG2 -0.01 -0.04 -0.02 -0.04 1.67 1.56 3n2aA1 ARG 152 HG3 -0.00 -0.02 -0.25 -0.04 1.67 1.36 3n2aA1 ARG 152 HD2 0.00 0.12 0.11 -0.04 3.22 3.42 3n2aA1 ARG 152 HD3 -0.01 0.01 0.06 -0.04 3.22 3.24 3n2aA1 LEU 153 H 0.01 -0.10 -0.23 -0.55 8.37 7.50 3n2aA1 LEU 153 HA 0.03 0.28 0.80 -0.75 4.35 4.70 3n2aA1 LEU 153 HB2 0.01 -0.05 -0.01 -0.04 1.64 1.54 3n2aA1 LEU 153 HB3 0.02 -0.04 0.11 -0.04 1.64 1.69 3n2aA1 LEU 153 HG -0.00 -0.04 -0.13 -0.04 1.64 1.42 3n2aA1 LEU 153 HD13 -0.01 -0.01 -0.03 -0.04 0.93 0.84 3n2aA1 LEU 153 HD23 0.01 0.05 -0.07 -0.04 0.89 0.83 3n2aA1 ASP 154 H 0.06 0.36 -0.31 -0.55 8.40 7.97 3n2aA1 ASP 154 HA 0.14 0.03 0.66 -0.75 4.63 4.70 3n2aA1 ASP 154 HB2 0.08 0.17 0.04 -0.04 2.71 2.96 3n2aA1 ASP 154 HB3 0.13 0.12 -0.01 -0.04 2.70 2.90 3n2aA1 ALA 155 H 0.37 0.07 0.12 -0.55 8.40 8.41 3n2aA1 ALA 155 HA 0.11 0.13 0.28 -0.75 4.34 4.10 3n2aA1 ALA 155 HB3 0.09 0.00 0.02 -0.04 1.41 1.49 3n2aA1 THR 156 H 0.30 -0.06 -0.30 -0.55 8.28 7.67 3n2aA1 THR 156 HA 0.11 0.14 0.40 -0.75 4.39 4.28 3n2aA1 THR 156 HB 0.18 0.10 -0.05 -0.04 4.32 4.51 3n2aA1 THR 156 HG23 0.40 0.02 -0.10 -0.04 1.22 1.50 3n2aA1 ASN 157 H 0.11 0.46 -0.48 -0.55 8.53 8.08 3n2aA1 ASN 157 HA 0.08 0.18 0.43 -0.75 4.76 4.69 3n2aA1 ASN 157 HB2 0.07 -0.08 0.02 -0.04 2.88 2.85 3n2aA1 ASN 157 HB3 0.06 0.03 -0.06 -0.04 2.79 2.78 3n2aA1 ASN 157 HD21 0.03 0.23 0.01 -0.04 7.03 7.25 3n2aA1 ASN 157 HD22 0.03 0.24 0.07 -0.04 7.74 8.03 3n2aA1 ILE 158 H 0.06 0.28 -0.51 -0.55 8.25 7.53 3n2aA1 ILE 158 HA 0.03 0.09 0.63 -0.75 4.18 4.18 3n2aA1 ILE 158 HB 0.01 -0.05 0.03 -0.04 1.89 1.84 3n2aA1 ILE 158 HG12 0.02 0.15 -0.02 -0.04 1.49 1.60 3n2aA1 ILE 158 HG13 0.01 0.04 -0.37 -0.04 1.21 0.85 3n2aA1 ILE 158 HG23 0.03 -0.03 -0.06 -0.04 0.93 0.82 3n2aA1 ILE 158 HD13 -0.02 -0.05 -0.14 -0.04 0.88 0.63 3n2aA1 VAL 159 H 0.05 0.27 -0.27 -0.55 8.24 7.74 3n2aA1 VAL 159 HA 0.02 0.14 0.64 -0.75 4.13 4.17 3n2aA1 VAL 159 HB 0.05 0.04 0.02 -0.04 2.12 2.18 3n2aA1 VAL 159 HG13 0.01 0.06 -0.22 -0.04 0.97 0.78 3n2aA1 VAL 159 HG23 0.02 -0.04 -0.10 -0.04 0.95 0.79 3n2aA1 ASP 160 H 0.02 0.18 0.11 -0.55 8.40 8.16 3n2aA1 ASP 160 HA 0.05 0.11 0.57 -0.75 4.63 4.60 3n2aA1 ASP 160 HB2 0.02 -0.03 0.14 -0.04 2.71 2.81 3n2aA1 ASP 160 HB3 0.04 0.08 -0.01 -0.04 2.70 2.76 3n2aA1 SER 161 H 0.08 0.18 0.10 -0.55 8.46 8.27 3n2aA1 SER 161 HA 0.06 0.06 0.59 -0.75 4.49 4.44 3n2aA1 SER 161 HB2 0.15 0.09 0.01 -0.04 3.95 4.16 3n2aA1 SER 161 HB3 0.11 -0.05 -0.09 -0.04 3.93 3.85 3n2aA1 ASP 162 H 0.10 0.46 0.38 -0.55 8.40 8.79 3n2aA1 ASP 162 HA 0.08 0.14 0.79 -0.75 4.63 4.88 3n2aA1 ASP 162 HB2 0.14 -0.01 0.24 -0.04 2.71 3.04 3n2aA1 ASP 162 HB3 0.13 0.04 0.13 -0.04 2.70 2.96 3n2aA1 VAL 163 H 0.33 0.32 0.29 -0.55 8.24 8.63 3n2aA1 VAL 163 HA 0.08 0.31 0.60 -0.75 4.13 4.37 3n2aA1 VAL 163 HB -0.15 -0.12 0.05 -0.04 2.12 1.86 3n2aA1 VAL 163 HG13 -0.06 -0.02 -0.10 -0.04 0.97 0.76 3n2aA1 VAL 163 HG23 0.07 0.04 -0.16 -0.04 0.95 0.85 3n2aA1 ALA 164 H 0.06 0.57 0.26 -0.55 8.40 8.74 3n2aA1 ALA 164 HA 0.15 0.26 1.07 -0.75 4.34 5.07 3n2aA1 ALA 164 HB3 0.26 -0.00 -0.07 -0.04 1.41 1.55 3n2aA1 ALA 165 H 0.16 0.56 0.41 -0.55 8.40 8.98 3n2aA1 ALA 165 HA 0.18 0.31 1.07 -0.75 4.34 5.15 3n2aA1 ALA 165 HB3 0.08 -0.02 -0.10 -0.04 1.41 1.34 3n2aA1 ILE 166 H 0.24 0.70 0.34 -0.55 8.25 8.99 3n2aA1 ILE 166 HA 0.12 0.26 0.62 -0.75 4.18 4.43 3n2aA1 ILE 166 HB 0.21 -0.00 0.11 -0.04 1.89 2.17 3n2aA1 ILE 166 HG12 0.04 -0.02 -0.12 -0.04 1.49 1.35 3n2aA1 ILE 166 HG13 0.23 0.08 -0.38 -0.04 1.21 1.10 3n2aA1 ILE 166 HG23 0.07 -0.06 -0.23 -0.04 0.93 0.67 3n2aA1 ILE 166 HD13 -0.06 -0.01 -0.19 -0.04 0.88 0.57 3n2aA1 THR 167 H 0.09 0.49 0.27 -0.55 8.28 8.58 3n2aA1 THR 167 HA 0.14 0.11 0.42 -0.75 4.39 4.30 3n2aA1 THR 167 HB 0.06 -0.02 -0.05 -0.04 4.32 4.28 3n2aA1 THR 167 HG23 0.06 0.07 -0.22 -0.04 1.22 1.09 3n2aA1 SER 168 H 0.06 0.17 0.14 -0.55 8.46 8.27 3n2aA1 SER 168 HA 0.05 0.14 0.38 -0.75 4.49 4.30 3n2aA1 SER 168 HB2 -0.06 -0.00 0.03 -0.04 3.95 3.88 3n2aA1 SER 168 HB3 0.12 0.27 -0.07 -0.04 3.93 4.22 3n2aA1 ILE 169 H -0.08 0.34 0.13 -0.55 8.25 8.08 3n2aA1 ILE 169 HA -0.06 0.10 0.83 -0.75 4.18 4.29 3n2aA1 ILE 169 HB -0.05 0.08 0.15 -0.04 1.89 2.03 3n2aA1 ILE 169 HG12 0.00 -0.10 -0.40 -0.04 1.49 0.96 3n2aA1 ILE 169 HG13 -0.01 0.06 -0.03 -0.04 1.21 1.19 3n2aA1 ILE 169 HG23 -0.06 -0.00 -0.08 -0.04 0.93 0.74 3n2aA1 ILE 169 HD13 -0.01 0.03 -0.06 -0.04 0.88 0.79 3n2aA1 ALA 170 H -0.10 0.32 0.16 -0.55 8.40 8.24 3n2aA1 ALA 170 HA -0.14 0.13 0.49 -0.75 4.34 4.07 3n2aA1 ALA 170 HB3 -0.32 0.02 -0.00 -0.04 1.41 1.06 3n2aA1 LEU 171 H -0.03 0.13 0.17 -0.55 8.37 8.09 3n2aA1 LEU 171 HA -0.04 0.10 0.62 -0.75 4.35 4.27 3n2aA1 LEU 171 HB2 0.04 -0.05 0.16 -0.04 1.64 1.76 3n2aA1 LEU 171 HB3 0.14 0.15 0.12 -0.04 1.64 2.01 3n2aA1 LEU 171 HG -0.06 -0.08 0.08 -0.04 1.64 1.54 3n2aA1 LEU 171 HD13 0.02 0.02 0.06 -0.04 0.93 0.99 3n2aA1 LEU 171 HD23 -0.27 0.01 -0.08 -0.04 0.89 0.51 3n2aA1 ASP 172 H 0.42 0.21 0.13 -0.55 8.40 8.62 3n2aA1 ASP 172 HA 0.13 0.06 0.78 -0.75 4.63 4.84 3n2aA1 ASP 172 HB2 0.14 -0.03 -0.19 -0.04 2.71 2.59 3n2aA1 ASP 172 HB3 0.22 0.04 0.11 -0.04 2.70 3.03 3n2aA1 HIS 173 H 0.09 0.25 0.11 -0.55 8.41 8.32 3n2aA1 HIS 173 HA -0.32 0.17 0.71 -0.75 4.63 4.44 3n2aA1 HIS 173 HB2 -0.68 0.03 -0.27 -0.04 3.26 2.30 3n2aA1 HIS 173 HB3 -1.11 0.02 -0.06 -0.04 3.20 2.01 3n2aA1 HIS 173 HD2 -0.54 -0.04 0.11 -0.04 6.97 6.46 3n2aA1 HIS 173 HE1 -0.77 -0.01 0.04 -0.04 7.75 6.97 3n2aA1 THR 174 H -0.83 0.59 0.16 -0.55 8.28 7.66 3n2aA1 THR 174 HA -0.12 -0.04 0.48 -0.75 4.39 3.95 3n2aA1 THR 174 HB -0.14 -0.08 0.16 -0.04 4.32 4.23 3n2aA1 THR 174 HG23 -0.17 0.01 -0.14 -0.04 1.22 0.87 3n2aA1 ASP 175 H -0.02 0.05 0.14 -0.55 8.40 8.02 3n2aA1 ASP 175 HA 0.15 0.05 0.35 -0.75 4.63 4.42 3n2aA1 ASP 175 HB2 0.06 0.01 0.06 -0.04 2.71 2.80 3n2aA1 ASP 175 HB3 0.11 0.00 0.01 -0.04 2.70 2.78 3n2aA1 TRP 176 H 0.28 0.29 0.25 -0.55 7.97 8.25 3n2aA1 TRP 176 HA -0.02 0.11 0.68 -0.75 4.62 4.63 3n2aA1 TRP 176 HB2 -0.27 0.01 -0.14 -0.04 3.23 2.79 3n2aA1 TRP 176 HB3 -0.15 0.03 -0.12 -0.04 3.23 2.96 3n2aA1 TRP 176 HD1 -0.06 0.01 0.17 -0.04 7.22 7.30 3n2aA1 TRP 176 HE1 -0.17 -0.01 0.03 -0.04 10.20 10.01 3n2aA1 TRP 176 HE3 -1.47 -0.06 -0.07 -0.04 7.59 5.95 3n2aA1 TRP 176 HZ2 -0.48 -0.01 0.02 -0.04 7.44 6.93 3n2aA1 TRP 176 HZ3 -0.43 -0.05 -0.03 -0.04 7.13 6.58 3n2aA1 TRP 176 HH2 -0.34 -0.02 0.01 -0.04 7.19 6.80 3n2aA1 LEU 177 H 0.08 0.17 0.13 -0.55 8.37 8.21 3n2aA1 LEU 177 HA 0.09 0.02 0.41 -0.75 4.35 4.11 3n2aA1 LEU 177 HB2 0.01 0.03 0.14 -0.04 1.64 1.78 3n2aA1 LEU 177 HB3 -0.05 0.01 0.13 -0.04 1.64 1.69 3n2aA1 LEU 177 HG 0.01 0.01 -0.31 -0.04 1.64 1.31 3n2aA1 LEU 177 HD13 0.03 -0.02 0.05 -0.04 0.93 0.94 3n2aA1 LEU 177 HD23 -0.02 0.01 -0.01 -0.04 0.89 0.83 3n2aA1 GLY 178 H 0.08 0.13 0.22 -0.55 8.43 8.32 3n2aA1 GLY 178 HA2 0.06 -0.00 0.33 -0.51 4.01 3.89 3n2aA1 GLY 178 HA3 0.05 0.07 0.37 -0.51 4.01 4.00 3n2aA1 TYR 179 H 0.25 0.32 -0.27 -0.55 8.29 8.04 3n2aA1 TYR 179 HA 0.09 0.07 0.43 -0.75 4.56 4.40 3n2aA1 TYR 179 HB2 0.27 0.05 -0.22 -0.04 3.06 3.12 3n2aA1 TYR 179 HB3 0.23 0.02 0.14 -0.04 2.98 3.32 3n2aA1 TYR 179 HD2 0.18 0.03 -0.05 -0.04 7.15 7.27 3n2aA1 TYR 179 HE2 0.16 -0.01 0.01 -0.04 6.85 6.97 3n2aA1 ASP 180 H -0.06 0.26 0.30 -0.55 8.40 8.36 3n2aA1 ASP 180 HA -0.14 0.23 0.76 -0.75 4.63 4.73 3n2aA1 ASP 180 HB2 -0.04 -0.05 0.16 -0.04 2.71 2.74 3n2aA1 ASP 180 HB3 -0.01 0.15 -0.14 -0.04 2.70 2.66 3n2aA1 ARG 181 H -0.08 0.25 0.15 -0.55 8.46 8.22 3n2aA1 ARG 181 HA -0.11 0.07 0.35 -0.75 4.34 3.89 3n2aA1 ARG 181 HB2 -0.04 0.00 0.10 -0.04 1.90 1.92 3n2aA1 ARG 181 HB3 -0.05 0.08 0.04 -0.04 1.80 1.83 3n2aA1 ARG 181 HG2 -0.08 -0.02 -0.02 -0.04 1.67 1.51 3n2aA1 ARG 181 HG3 -0.06 -0.03 0.10 -0.04 1.67 1.64 3n2aA1 ARG 181 HD2 -0.03 0.03 0.03 -0.04 3.22 3.21 3n2aA1 ARG 181 HD3 -0.03 0.01 0.02 -0.04 3.22 3.19 3n2aA1 GLU 182 H -0.04 0.13 -0.14 -0.55 8.60 8.00 3n2aA1 GLU 182 HA -0.02 0.01 0.52 -0.75 4.29 4.04 3n2aA1 GLU 182 HB2 -0.02 0.02 0.08 -0.04 2.09 2.14 3n2aA1 GLU 182 HB3 -0.01 0.08 0.02 -0.04 1.99 2.03 3n2aA1 GLU 182 HG2 -0.02 -0.04 0.08 -0.04 2.34 2.32 3n2aA1 GLU 182 HG3 -0.01 0.13 0.05 -0.04 2.34 2.47 3n2aA1 SER 183 H -0.03 0.09 -0.14 -0.55 8.46 7.83 3n2aA1 SER 183 HA -0.01 0.09 0.38 -0.75 4.49 4.19 3n2aA1 SER 183 HB2 0.01 0.07 0.26 -0.04 3.95 4.25 3n2aA1 SER 183 HB3 0.01 -0.05 0.18 -0.04 3.93 4.03 3n2aA1 ILE 184 H -0.07 0.46 -0.12 -0.55 8.25 7.97 3n2aA1 ILE 184 HA 0.03 0.04 0.40 -0.75 4.18 3.90 3n2aA1 ILE 184 HB -0.10 0.01 0.10 -0.04 1.89 1.86 3n2aA1 ILE 184 HG12 -0.01 0.00 -0.01 -0.04 1.49 1.44 3n2aA1 ILE 184 HG13 -0.25 0.02 0.00 -0.04 1.21 0.95 3n2aA1 ILE 184 HG23 -0.01 0.00 -0.06 -0.04 0.93 0.82 3n2aA1 ILE 184 HD13 -0.58 0.01 -0.28 -0.04 0.88 -0.02 3n2aA1 GLY 185 H -0.04 0.54 -0.15 -0.55 8.43 8.23 3n2aA1 GLY 185 HA2 -0.03 0.01 0.32 -0.51 4.01 3.80 3n2aA1 GLY 185 HA3 -0.03 0.03 0.28 -0.51 4.01 3.78 3n2aA1 ARG 186 H -0.03 0.51 -0.18 -0.55 8.46 8.20 3n2aA1 ARG 186 HA -0.05 0.07 0.27 -0.75 4.34 3.88 3n2aA1 ARG 186 HB2 -0.02 -0.05 0.07 -0.04 1.90 1.87 3n2aA1 ARG 186 HB3 -0.02 0.06 0.15 -0.04 1.80 1.95 3n2aA1 ARG 186 HG2 -0.03 0.00 -0.20 -0.04 1.67 1.40 3n2aA1 ARG 186 HG3 -0.03 0.03 -0.03 -0.04 1.67 1.59 3n2aA1 ARG 186 HD2 -0.01 -0.04 -0.02 -0.04 3.22 3.10 3n2aA1 ARG 186 HD3 -0.01 0.03 -0.04 -0.04 3.22 3.16 3n2aA1 GLU 187 H -0.03 0.47 -0.19 -0.55 8.60 8.30 3n2aA1 GLU 187 HA -0.04 0.06 0.38 -0.75 4.29 3.94 3n2aA1 GLU 187 HB2 -0.01 0.09 0.11 -0.04 2.09 2.25 3n2aA1 GLU 187 HB3 -0.00 0.09 0.12 -0.04 1.99 2.16 3n2aA1 GLU 187 HG2 -0.01 -0.23 -0.12 -0.04 2.34 1.95 3n2aA1 GLU 187 HG3 -0.02 -0.00 0.07 -0.04 2.34 2.35 3n2aA1 LYS 188 H -0.05 0.47 -0.15 -0.55 8.42 8.13 3n2aA1 LYS 188 HA -0.05 0.09 0.14 -0.75 4.32 3.75 3n2aA1 LYS 188 HB2 -0.07 0.07 0.07 -0.04 1.87 1.90 3n2aA1 LYS 188 HB3 -0.05 -0.03 0.00 -0.04 1.79 1.67 3n2aA1 LYS 188 HG2 0.00 0.16 0.05 -0.04 1.46 1.63 3n2aA1 LYS 188 HG3 -0.00 0.17 0.07 -0.04 1.46 1.66 3n2aA1 LYS 188 HD2 0.00 0.01 -0.03 -0.04 1.69 1.63 3n2aA1 LYS 188 HD3 0.02 -0.13 0.02 -0.04 1.68 1.54 3n2aA1 LYS 188 HE2 0.02 -0.02 -0.04 -0.04 2.99 2.91 3n2aA1 LYS 188 HE3 0.02 -0.14 -0.22 -0.04 2.99 2.62 3n2aA1 ALA 189 H -0.21 0.45 -0.37 -0.55 8.40 7.73 3n2aA1 ALA 189 HA -1.26 0.01 0.25 -0.75 4.34 2.58 3n2aA1 ALA 189 HB3 -0.35 0.01 0.07 -0.04 1.41 1.10 3n2aA1 GLY 190 H -0.16 0.27 -0.58 -0.55 8.43 7.42 3n2aA1 GLY 190 HA2 -0.06 0.09 0.38 -0.51 4.01 3.91 3n2aA1 GLY 190 HA3 -0.05 -0.10 0.30 -0.51 4.01 3.65 3n2aA1 VAL 191 H -0.14 0.30 -0.41 -0.55 8.24 7.44 3n2aA1 VAL 191 HA 0.05 0.21 0.64 -0.75 4.13 4.28 3n2aA1 VAL 191 HB 0.10 0.01 0.03 -0.04 2.12 2.23 3n2aA1 VAL 191 HG13 0.04 -0.04 -0.07 -0.04 0.97 0.87 3n2aA1 VAL 191 HG23 0.08 0.04 -0.13 -0.04 0.95 0.90 3n2aA1 PHE 192 H -0.02 0.43 -0.31 -0.55 8.34 7.88 3n2aA1 PHE 192 HA 0.04 0.01 0.32 -0.75 4.62 4.24 3n2aA1 PHE 192 HB2 0.02 0.10 -0.05 -0.04 3.15 3.17 3n2aA1 PHE 192 HB3 0.02 -0.02 -0.06 -0.04 3.06 2.95 3n2aA1 PHE 192 HD2 0.02 0.00 -0.18 -0.04 7.28 7.09 3n2aA1 PHE 192 HE2 0.03 -0.02 -0.23 -0.04 7.38 7.12 3n2aA1 PHE 192 HZ 0.04 -0.10 -0.22 -0.04 7.32 7.00 3n2aA1 ARG 193 H 0.12 0.18 0.05 -0.55 8.46 8.26 3n2aA1 ARG 193 HA 0.09 0.14 0.77 -0.75 4.34 4.58 3n2aA1 ARG 193 HB2 0.07 0.03 -0.04 -0.04 1.90 1.91 3n2aA1 ARG 193 HB3 0.05 0.06 -0.03 -0.04 1.80 1.84 3n2aA1 ARG 193 HG2 0.10 0.07 -0.44 -0.04 1.67 1.36 3n2aA1 ARG 193 HG3 0.07 0.01 -0.03 -0.04 1.67 1.67 3n2aA1 ARG 193 HD2 0.05 -0.06 0.02 -0.04 3.22 3.19 3n2aA1 ARG 193 HD3 0.07 0.16 0.08 -0.04 3.22 3.48 3n2aA1 GLY 194 H 0.05 0.11 0.07 -0.55 8.43 8.11 3n2aA1 GLY 194 HA2 0.02 0.05 -0.02 -0.51 4.01 3.54 3n2aA1 GLY 194 HA3 0.02 0.05 0.32 -0.51 4.01 3.90 3n2aA1 GLY 195 H -0.00 0.68 0.26 -0.55 8.43 8.82 3n2aA1 GLY 195 HA2 0.01 -0.04 0.39 -0.51 4.01 3.86 3n2aA1 GLY 195 HA3 0.02 0.01 0.40 -0.51 4.01 3.93 3n2aA1 LYS 196 H 0.00 0.37 -0.29 -0.55 8.42 7.96 3n2aA1 LYS 196 HA 0.04 0.24 0.98 -0.75 4.32 4.83 3n2aA1 LYS 196 HB2 0.03 -0.12 -0.06 -0.04 1.87 1.68 3n2aA1 LYS 196 HB3 0.05 0.22 0.03 -0.04 1.79 2.05 3n2aA1 LYS 196 HG2 0.04 0.09 -0.29 -0.04 1.46 1.25 3n2aA1 LYS 196 HG3 0.05 0.12 -0.03 -0.04 1.46 1.56 3n2aA1 LYS 196 HD2 0.06 0.11 0.14 -0.04 1.69 1.96 3n2aA1 LYS 196 HD3 0.04 0.10 -0.10 -0.04 1.68 1.68 3n2aA1 LYS 196 HE2 0.03 -0.02 -0.06 -0.04 2.99 2.90 3n2aA1 LYS 196 HE3 0.04 0.00 -0.01 -0.04 2.99 2.98 3n2aA1 PRO 197 HA -0.00 0.14 0.69 -0.51 4.44 4.75 3n2aA1 PRO 197 HB2 0.06 -0.07 0.09 -0.04 2.28 2.32 3n2aA1 PRO 197 HB3 0.10 -0.04 0.06 -0.04 2.02 2.11 3n2aA1 PRO 197 HG2 0.12 0.19 0.05 -0.04 2.03 2.35 3n2aA1 PRO 197 HG3 0.18 0.00 0.10 -0.04 2.03 2.27 3n2aA1 PRO 197 HD2 0.07 0.42 0.39 -0.04 3.68 4.52 3n2aA1 PRO 197 HD3 0.08 0.18 0.29 -0.04 3.65 4.16 3n2aA1 ALA 198 H -0.25 0.75 0.25 -0.55 8.40 8.61 3n2aA1 ALA 198 HA -0.39 0.19 0.78 -0.75 4.34 4.16 3n2aA1 ALA 198 HB3 -1.31 -0.03 -0.09 -0.04 1.41 -0.06 3n2aA1 VAL 199 H 0.00 0.78 0.27 -0.55 8.24 8.74 3n2aA1 VAL 199 HA 0.25 0.21 0.71 -0.75 4.13 4.55 3n2aA1 VAL 199 HB 0.09 -0.00 0.12 -0.04 2.12 2.29 3n2aA1 VAL 199 HG13 0.20 -0.01 -0.17 -0.04 0.97 0.95 3n2aA1 VAL 199 HG23 0.09 0.02 -0.20 -0.04 0.95 0.82 3n2aA1 VAL 200 H 0.37 0.65 0.29 -0.55 8.24 9.00 3n2aA1 VAL 200 HA 0.25 0.13 1.07 -0.75 4.13 4.83 3n2aA1 VAL 200 HB 0.13 -0.01 0.13 -0.04 2.12 2.32 3n2aA1 VAL 200 HG13 0.11 -0.01 -0.08 -0.04 0.97 0.95 3n2aA1 VAL 200 HG23 0.21 0.02 -0.25 -0.04 0.95 0.89 3n2aA1 GLY 201 H 0.29 0.73 0.25 -0.55 8.43 9.15 3n2aA1 GLY 201 HA2 0.45 0.08 0.63 -0.51 4.01 4.67 3n2aA1 GLY 201 HA3 0.43 0.03 0.37 -0.51 4.01 4.33 3n2aA1 GLU 202 H 0.13 0.04 -0.30 -0.55 8.60 7.93 3n2aA1 GLU 202 HA 0.09 0.15 0.62 -0.75 4.29 4.39 3n2aA1 GLU 202 HB2 0.05 -0.16 -0.14 -0.04 2.09 1.81 3n2aA1 GLU 202 HB3 0.06 0.03 -0.06 -0.04 1.99 1.97 3n2aA1 GLU 202 HG2 0.00 -0.02 -0.12 -0.04 2.34 2.16 3n2aA1 GLU 202 HG3 0.01 -0.02 -0.71 -0.04 2.34 1.58 3n2aA1 PRO 203 HA -0.07 0.24 0.48 -0.51 4.44 4.58 3n2aA1 PRO 203 HB2 -0.03 0.04 -0.01 -0.04 2.28 2.23 3n2aA1 PRO 203 HB3 -0.04 0.06 0.05 -0.04 2.02 2.05 3n2aA1 PRO 203 HG2 0.04 -0.04 0.09 -0.04 2.03 2.08 3n2aA1 PRO 203 HG3 0.05 0.05 0.09 -0.04 2.03 2.18 3n2aA1 PRO 203 HD2 0.08 -0.04 0.27 -0.04 3.68 3.96 3n2aA1 PRO 203 HD3 0.09 0.36 0.26 -0.04 3.65 4.32 3n2aA1 ASP 204 H 0.01 0.06 -0.23 -0.55 8.40 7.70 3n2aA1 ASP 204 HA -0.01 0.22 0.74 -0.75 4.63 4.82 3n2aA1 ASP 204 HB2 0.00 0.05 0.01 -0.04 2.71 2.73 3n2aA1 ASP 204 HB3 0.01 -0.06 0.16 -0.04 2.70 2.77 3n2aA1 MET 205 H -0.01 0.34 -0.23 -0.55 8.47 8.02 3n2aA1 MET 205 HA 0.01 0.01 0.27 -0.75 4.52 4.06 3n2aA1 MET 205 HB2 0.01 0.19 -0.04 -0.04 2.15 2.27 3n2aA1 MET 205 HB3 -0.00 0.01 0.02 -0.04 2.03 2.02 3n2aA1 MET 205 HG2 0.03 0.18 -0.27 -0.04 2.63 2.53 3n2aA1 MET 205 HG3 0.05 -0.08 -0.05 -0.04 2.56 2.44 3n2aA1 MET 205 HE3 0.01 -0.00 -0.11 -0.04 2.10 1.96 3n2aA1 PRO 206 HA -0.01 0.10 0.53 -0.51 4.44 4.55 3n2aA1 PRO 206 HB2 -0.01 -0.13 -0.03 -0.04 2.28 2.06 3n2aA1 PRO 206 HB3 -0.02 -0.04 -0.10 -0.04 2.02 1.82 3n2aA1 PRO 206 HG2 -0.01 -0.06 0.09 -0.04 2.03 2.01 3n2aA1 PRO 206 HG3 -0.03 0.14 0.06 -0.04 2.03 2.17 3n2aA1 PRO 206 HD2 0.00 0.06 0.20 -0.04 3.68 3.90 3n2aA1 PRO 206 HD3 -0.02 0.24 0.21 -0.04 3.65 4.04 3n2aA1 GLN 207 H -0.00 0.16 0.17 -0.55 8.47 8.25 3n2aA1 GLN 207 HA 0.00 0.16 0.38 -0.75 4.36 4.15 3n2aA1 GLN 207 HB2 -0.00 0.09 0.13 -0.04 2.15 2.33 3n2aA1 GLN 207 HB3 -0.00 -0.07 0.11 -0.04 2.02 2.02 3n2aA1 GLN 207 HG2 -0.00 0.05 -0.02 -0.04 2.40 2.39 3n2aA1 GLN 207 HG3 0.00 -0.04 -0.24 -0.04 2.39 2.07 3n2aA1 GLN 207 HE21 -0.00 0.08 -0.03 -0.04 6.97 6.98 3n2aA1 GLN 207 HE22 0.00 -0.02 -0.05 -0.04 7.69 7.58 3n2aA1 SER 208 H -0.00 0.03 -0.18 -0.55 8.46 7.76 3n2aA1 SER 208 HA 0.00 0.09 0.37 -0.75 4.49 4.20 3n2aA1 SER 208 HB2 -0.01 0.05 0.02 -0.04 3.95 3.96 3n2aA1 SER 208 HB3 -0.01 -0.05 0.09 -0.04 3.93 3.93 3n2aA1 ILE 209 H 0.02 0.36 -0.45 -0.55 8.25 7.62 3n2aA1 ILE 209 HA 0.02 0.10 0.39 -0.75 4.18 3.93 3n2aA1 ILE 209 HB 0.06 0.15 0.01 -0.04 1.89 2.07 3n2aA1 ILE 209 HG12 -0.03 0.15 -0.06 -0.04 1.49 1.51 3n2aA1 ILE 209 HG13 -0.00 -0.18 -0.11 -0.04 1.21 0.89 3n2aA1 ILE 209 HG23 0.24 0.01 -0.18 -0.04 0.93 0.96 3n2aA1 ILE 209 HD13 0.04 -0.01 -0.03 -0.04 0.88 0.84 3n2aA1 ALA 210 H 0.04 0.21 -0.10 -0.55 8.40 8.01 3n2aA1 ALA 210 HA 0.05 0.08 0.50 -0.75 4.34 4.21 3n2aA1 ALA 210 HB3 0.01 0.03 0.08 -0.04 1.41 1.49 3n2aA1 ASP 211 H 0.02 0.42 -0.19 -0.55 8.40 8.11 3n2aA1 ASP 211 HA 0.02 0.05 0.28 -0.75 4.63 4.23 3n2aA1 ASP 211 HB2 0.01 0.03 0.13 -0.04 2.71 2.84 3n2aA1 ASP 211 HB3 0.01 0.01 -0.03 -0.04 2.70 2.64 3n2aA1 VAL 212 H 0.03 0.53 -0.13 -0.55 8.24 8.13 3n2aA1 VAL 212 HA 0.03 0.01 0.39 -0.75 4.13 3.81 3n2aA1 VAL 212 HB -0.00 0.04 0.13 -0.04 2.12 2.25 3n2aA1 VAL 212 HG13 -0.01 -0.00 -0.25 -0.04 0.97 0.67 3n2aA1 VAL 212 HG23 -0.02 0.02 0.04 -0.04 0.95 0.95 3n2aA1 ALA 213 H 0.16 0.55 -0.18 -0.55 8.40 8.38 3n2aA1 ALA 213 HA 0.21 -0.00 0.32 -0.75 4.34 4.11 3n2aA1 ALA 213 HB3 0.07 0.03 0.02 -0.04 1.41 1.49 3n2aA1 ALA 214 H 0.04 0.48 -0.25 -0.55 8.40 8.12 3n2aA1 ALA 214 HA -0.00 0.06 0.47 -0.75 4.34 4.12 3n2aA1 ALA 214 HB3 0.00 0.00 0.10 -0.04 1.41 1.47 3n2aA1 GLU 215 H 0.03 0.53 -0.04 -0.55 8.60 8.58 3n2aA1 GLU 215 HA 0.01 -0.03 0.31 -0.75 4.29 3.83 3n2aA1 GLU 215 HB2 0.03 0.07 0.20 -0.04 2.09 2.34 3n2aA1 GLU 215 HB3 0.02 -0.04 -0.00 -0.04 1.99 1.93 3n2aA1 GLU 215 HG2 0.01 -0.05 0.02 -0.04 2.34 2.27 3n2aA1 GLU 215 HG3 0.01 0.06 0.05 -0.04 2.34 2.43 3n2aA1 LEU 216 H 0.05 0.52 -0.25 -0.55 8.37 8.14 3n2aA1 LEU 216 HA 0.03 0.09 0.59 -0.75 4.35 4.31 3n2aA1 LEU 216 HB2 0.09 -0.00 -0.10 -0.04 1.64 1.59 3n2aA1 LEU 216 HB3 0.07 -0.07 -0.11 -0.04 1.64 1.48 3n2aA1 LEU 216 HG 0.06 0.01 -0.06 -0.04 1.64 1.60 3n2aA1 LEU 216 HD13 0.11 0.01 -0.21 -0.04 0.93 0.80 3n2aA1 LEU 216 HD23 0.04 -0.01 -0.07 -0.04 0.89 0.81 3n2aA1 GLY 217 H 0.02 0.32 -0.29 -0.55 8.43 7.93 3n2aA1 GLY 217 HA2 -0.00 0.02 0.36 -0.51 4.01 3.88 3n2aA1 GLY 217 HA3 0.01 0.00 0.62 -0.51 4.01 4.13 3n2aA1 ALA 218 H 0.01 0.30 -0.03 -0.55 8.40 8.14 3n2aA1 ALA 218 HA -0.05 0.14 0.73 -0.75 4.34 4.41 3n2aA1 ALA 218 HB3 -0.08 -0.02 -0.07 -0.04 1.41 1.19 3n2aA1 GLN 219 H -0.15 0.69 0.14 -0.55 8.47 8.60 3n2aA1 GLN 219 HA -0.25 0.10 0.73 -0.75 4.36 4.18 3n2aA1 GLN 219 HB2 -0.13 0.05 -0.07 -0.04 2.15 1.97 3n2aA1 GLN 219 HB3 -0.58 -0.02 -0.10 -0.04 2.02 1.28 3n2aA1 GLN 219 HG2 0.00 0.03 -0.09 -0.04 2.40 2.30 3n2aA1 GLN 219 HG3 -0.12 -0.03 -0.06 -0.04 2.39 2.15 3n2aA1 GLN 219 HE21 -0.03 0.17 -0.11 -0.04 6.97 6.96 3n2aA1 GLN 219 HE22 -0.06 -0.04 -0.22 -0.04 7.69 7.33 3n2aA1 LEU 220 H -0.33 0.18 0.10 -0.55 8.37 7.78 3n2aA1 LEU 220 HA -0.35 0.21 0.50 -0.75 4.35 3.96 3n2aA1 LEU 220 HB2 -0.16 0.03 0.01 -0.04 1.64 1.48 3n2aA1 LEU 220 HB3 -0.16 -0.02 0.13 -0.04 1.64 1.55 3n2aA1 LEU 220 HG -0.06 -0.05 -0.21 -0.04 1.64 1.28 3n2aA1 LEU 220 HD13 -0.03 0.04 -0.13 -0.04 0.93 0.77 3n2aA1 LEU 220 HD23 -0.01 -0.02 -0.06 -0.04 0.89 0.76 3n2aA1 TYR 221 H -0.10 0.70 0.31 -0.55 8.29 8.65 3n2aA1 TYR 221 HA 0.01 0.10 0.88 -0.75 4.56 4.80 3n2aA1 TYR 221 HB2 -0.21 -0.02 0.12 -0.04 3.06 2.91 3n2aA1 TYR 221 HB3 0.14 -0.03 0.01 -0.04 2.98 3.06 3n2aA1 TYR 221 HD2 -0.32 -0.06 -0.03 -0.04 7.15 6.70 3n2aA1 TYR 221 HE2 -0.11 0.01 -0.04 -0.04 6.85 6.67 3n2aA1 ARG 222 H 0.06 0.17 0.11 -0.55 8.46 8.24 3n2aA1 ARG 222 HA 0.04 0.14 0.74 -0.75 4.34 4.51 3n2aA1 ARG 222 HB2 -0.09 -0.09 0.09 -0.04 1.90 1.78 3n2aA1 ARG 222 HB3 -0.12 0.23 0.01 -0.04 1.80 1.89 3n2aA1 ARG 222 HG2 0.01 -0.02 -0.04 -0.04 1.67 1.58 3n2aA1 ARG 222 HG3 -0.02 -0.02 -0.09 -0.04 1.67 1.50 3n2aA1 ARG 222 HD2 -0.01 -0.05 -0.04 -0.04 3.22 3.07 3n2aA1 ARG 222 HD3 -0.04 0.01 -0.02 -0.04 3.22 3.14 3n2aA1 ARG 223 H -0.42 0.72 0.35 -0.55 8.46 8.56 3n2aA1 ARG 223 HA -1.90 0.18 0.65 -0.75 4.34 2.51 3n2aA1 ARG 223 HB2 -1.01 0.01 0.13 -0.04 1.90 0.98 3n2aA1 ARG 223 HB3 -0.34 -0.02 -0.12 -0.04 1.80 1.28 3n2aA1 ARG 223 HG2 -0.28 -0.01 -0.28 -0.04 1.67 1.06 3n2aA1 ARG 223 HG3 -0.49 -0.03 0.09 -0.04 1.67 1.20 3n2aA1 ARG 223 HD2 0.29 -0.02 0.01 -0.04 3.22 3.46 3n2aA1 ARG 223 HD3 0.04 0.13 -0.10 -0.04 3.22 3.25 3n2aA1 ASP 224 H -0.50 0.56 0.42 -0.55 8.40 8.34 3n2aA1 ASP 224 HA -0.21 0.00 0.33 -0.75 4.63 4.00 3n2aA1 ASP 224 HB2 -0.16 0.21 0.21 -0.04 2.71 2.92 3n2aA1 ASP 224 HB3 -0.13 -0.02 0.21 -0.04 2.70 2.72 3n2aA1 VAL 225 H -0.28 0.30 -0.44 -0.55 8.24 7.27 3n2aA1 VAL 225 HA -0.08 0.18 0.82 -0.75 4.13 4.30 3n2aA1 VAL 225 HB -0.08 -0.10 0.14 -0.04 2.12 2.03 3n2aA1 VAL 225 HG13 -0.02 -0.00 -0.03 -0.04 0.97 0.88 3n2aA1 VAL 225 HG23 -0.08 0.03 -0.13 -0.04 0.95 0.72 3n2aA1 ALA 226 H -0.10 0.45 0.29 -0.55 8.40 8.48 3n2aA1 ALA 226 HA 0.10 0.15 0.60 -0.75 4.34 4.43 3n2aA1 ALA 226 HB3 0.38 0.00 0.08 -0.04 1.41 1.83 3n2aA1 TRP 227 H -0.31 0.26 0.16 -0.55 7.97 7.53 3n2aA1 TRP 227 HA -0.29 0.25 0.79 -0.75 4.62 4.62 3n2aA1 TRP 227 HB2 -0.55 0.11 0.14 -0.04 3.23 2.89 3n2aA1 TRP 227 HB3 -0.17 0.05 -0.09 -0.04 3.23 2.98 3n2aA1 TRP 227 HD1 0.32 -0.04 -0.31 -0.04 7.22 7.15 3n2aA1 TRP 227 HE1 0.22 0.30 -0.19 -0.04 10.20 10.49 3n2aA1 TRP 227 HE3 0.10 0.10 -0.30 -0.04 7.59 7.44 3n2aA1 TRP 227 HZ2 0.18 -0.05 -0.43 -0.04 7.44 7.10 3n2aA1 TRP 227 HZ3 0.43 -0.04 -0.21 -0.04 7.13 7.26 3n2aA1 TRP 227 HH2 0.21 -0.02 -0.08 -0.04 7.19 7.26 3n2aA1 LYS 228 H -0.17 0.71 0.41 -0.55 8.42 8.82 3n2aA1 LYS 228 HA 0.02 0.01 0.64 -0.75 4.32 4.24 3n2aA1 LYS 228 HB2 -0.13 0.02 0.19 -0.04 1.87 1.91 3n2aA1 LYS 228 HB3 -0.16 -0.00 -0.11 -0.04 1.79 1.47 3n2aA1 LYS 228 HG2 -0.11 -0.00 -0.18 -0.04 1.46 1.13 3n2aA1 LYS 228 HG3 -0.07 0.01 -0.21 -0.04 1.46 1.15 3n2aA1 LYS 228 HD2 -0.07 0.01 -0.10 -0.04 1.69 1.49 3n2aA1 LYS 228 HD3 -0.10 -0.00 -0.07 -0.04 1.68 1.46 3n2aA1 LYS 228 HE2 -0.08 0.02 -0.18 -0.04 2.99 2.71 3n2aA1 LYS 228 HE3 -0.07 0.01 -0.13 -0.04 2.99 2.76 3n2aA1 PHE 229 H -0.15 0.27 0.28 -0.55 8.34 8.18 3n2aA1 PHE 229 HA 0.24 0.21 0.77 -0.75 4.62 5.08 3n2aA1 PHE 229 HB2 0.79 0.18 0.20 -0.04 3.15 4.28 3n2aA1 PHE 229 HB3 0.68 -0.02 -0.06 -0.04 3.06 3.63 3n2aA1 PHE 229 HD2 0.37 0.01 -0.19 -0.04 7.28 7.43 3n2aA1 PHE 229 HE2 0.10 0.01 -0.06 -0.04 7.38 7.39 3n2aA1 PHE 229 HZ 0.06 -0.08 -0.03 -0.04 7.32 7.23 3n2aA1 SER 230 H 0.53 0.62 0.38 -0.55 8.46 9.45 3n2aA1 SER 230 HA 0.08 0.06 0.40 -0.75 4.49 4.27 3n2aA1 SER 230 HB2 0.09 -0.02 0.11 -0.04 3.95 4.09 3n2aA1 SER 230 HB3 0.05 0.07 -0.13 -0.04 3.93 3.88 3n2aA1 GLN 231 H 0.14 0.12 0.09 -0.55 8.47 8.27 3n2aA1 GLN 231 HA 0.10 0.05 0.18 -0.75 4.36 3.94 3n2aA1 GLN 231 HB2 0.13 0.17 -0.05 -0.04 2.15 2.35 3n2aA1 GLN 231 HB3 0.09 0.35 0.38 -0.04 2.02 2.79 3n2aA1 GLN 231 HG2 0.12 -0.08 -0.03 -0.04 2.40 2.37 3n2aA1 GLN 231 HG3 0.18 -0.02 -0.10 -0.04 2.39 2.41 3n2aA1 GLN 231 HE21 0.06 -0.05 0.06 -0.04 6.97 6.99 3n2aA1 GLN 231 HE22 -0.02 0.01 -0.19 -0.04 7.69 7.45 3n2aA1 ASN 246 HA 0.05 -0.06 0.24 -0.75 4.76 4.24 3n2aA1 ASN 246 HB2 0.04 0.02 0.01 -0.04 2.88 2.91 3n2aA1 ASN 246 HB3 0.04 -0.01 0.08 -0.04 2.79 2.85 3n2aA1 ASN 246 HD21 0.04 0.02 0.05 -0.04 7.03 7.09 3n2aA1 ASN 246 HD22 0.03 0.01 0.05 -0.04 7.74 7.79 3n2aA1 GLY 247 H 0.06 0.02 0.44 -0.55 8.43 8.40 3n2aA1 GLY 247 HA2 0.14 -0.01 0.39 -0.51 4.01 4.02 3n2aA1 GLY 247 HA3 0.02 0.12 0.13 -0.51 4.01 3.76 3n2aA1 TRP 248 H -0.03 0.42 0.18 -0.55 7.97 8.00 3n2aA1 TRP 248 HA -0.28 0.14 0.67 -0.75 4.62 4.39 3n2aA1 TRP 248 HB2 0.08 0.11 0.14 -0.04 3.23 3.51 3n2aA1 TRP 248 HB3 -0.00 -0.01 -0.04 -0.04 3.23 3.14 3n2aA1 TRP 248 HD1 -0.03 0.02 -0.43 -0.04 7.22 6.74 3n2aA1 TRP 248 HE1 -0.04 0.47 -0.16 -0.04 10.20 10.44 3n2aA1 TRP 248 HE3 0.28 0.07 -0.09 -0.04 7.59 7.81 3n2aA1 TRP 248 HZ2 -0.11 0.03 -0.13 -0.04 7.44 7.19 3n2aA1 TRP 248 HZ3 0.25 -0.05 -0.12 -0.04 7.13 7.16 3n2aA1 TRP 248 HH2 -0.15 -0.02 -0.35 -0.04 7.19 6.63 3n2aA1 HIS 249 H 0.34 0.65 0.39 -0.55 8.41 9.25 3n2aA1 HIS 249 HA -0.14 0.30 1.15 -0.75 4.63 5.20 3n2aA1 HIS 249 HB2 0.13 -0.07 0.01 -0.04 3.26 3.28 3n2aA1 HIS 249 HB3 0.04 0.06 0.02 -0.04 3.20 3.27 3n2aA1 HIS 249 HD2 0.09 -0.03 -0.11 -0.04 6.97 6.88 3n2aA1 HIS 249 HE1 0.02 0.11 -0.05 -0.04 7.75 7.79 3n2aA1 TRP 250 H 0.15 0.71 0.39 -0.55 7.97 8.67 3n2aA1 TRP 250 HA 0.25 0.20 1.09 -0.75 4.62 5.41 3n2aA1 TRP 250 HB2 -0.26 -0.02 -0.13 -0.04 3.23 2.78 3n2aA1 TRP 250 HB3 -0.23 -0.02 0.09 -0.04 3.23 3.02 3n2aA1 TRP 250 HD1 0.41 -0.09 -0.02 -0.04 7.22 7.49 3n2aA1 TRP 250 HE1 -0.21 0.07 -0.06 -0.04 10.20 9.96 3n2aA1 TRP 250 HE3 -0.14 -0.11 -0.35 -0.04 7.59 6.95 3n2aA1 TRP 250 HZ2 -0.49 -0.06 -0.22 -0.04 7.44 6.63 3n2aA1 TRP 250 HZ3 -0.32 -0.00 -0.21 -0.04 7.13 6.55 3n2aA1 TRP 250 HH2 -0.70 0.02 -0.13 -0.04 7.19 6.34 3n2aA1 GLN 251 H -0.65 0.61 0.37 -0.55 8.47 8.26 3n2aA1 GLN 251 HA -0.25 0.38 0.98 -0.75 4.36 4.71 3n2aA1 GLN 251 HB2 -0.08 -0.03 -0.25 -0.04 2.15 1.74 3n2aA1 GLN 251 HB3 -0.16 -0.11 -0.02 -0.04 2.02 1.69 3n2aA1 GLN 251 HG2 -0.18 -0.06 -0.28 -0.04 2.40 1.84 3n2aA1 GLN 251 HG3 -0.10 0.07 -0.20 -0.04 2.39 2.12 3n2aA1 GLN 251 HE21 -0.05 -0.07 -0.09 -0.04 6.97 6.71 3n2aA1 GLN 251 HE22 -0.06 -0.01 -0.12 -0.04 7.69 7.46 3n2aA1 CYS 252 H -0.42 0.63 0.12 -0.55 8.50 8.29 3n2aA1 CYS 252 HA -0.25 0.20 0.66 -0.75 4.58 4.43 3n2aA1 CYS 252 HB2 -0.80 -0.02 0.06 -0.04 2.97 2.16 3n2aA1 CYS 252 HB3 -0.64 -0.03 0.17 -0.04 2.97 2.42 3n2aA1 GLY 253 H -0.08 0.25 0.03 -0.55 8.43 8.09 3n2aA1 GLY 253 HA2 -0.03 0.05 0.32 -0.51 4.01 3.84 3n2aA1 GLY 253 HA3 -0.01 0.01 0.59 -0.51 4.01 4.08 3n2aA1 GLU 254 H -0.01 0.14 0.22 -0.55 8.60 8.40 3n2aA1 GLU 254 HA -0.03 0.17 0.65 -0.75 4.29 4.32 3n2aA1 GLU 254 HB2 -0.00 0.02 0.08 -0.04 2.09 2.14 3n2aA1 GLU 254 HB3 -0.01 0.00 0.12 -0.04 1.99 2.07 3n2aA1 GLU 254 HG2 -0.01 0.03 -0.06 -0.04 2.34 2.26 3n2aA1 GLU 254 HG3 -0.00 -0.04 -0.00 -0.04 2.34 2.25 3n2aA1 ARG 255 H -0.05 0.44 -0.07 -0.55 8.46 8.23 3n2aA1 ARG 255 HA 0.01 0.09 0.78 -0.75 4.34 4.47 3n2aA1 ARG 255 HB2 0.03 -0.00 0.11 -0.04 1.90 1.99 3n2aA1 ARG 255 HB3 -0.08 0.01 0.17 -0.04 1.80 1.85 3n2aA1 ARG 255 HG2 0.10 0.02 -0.05 -0.04 1.67 1.69 3n2aA1 ARG 255 HG3 0.16 -0.05 -0.32 -0.04 1.67 1.42 3n2aA1 ARG 255 HD2 0.04 -0.03 0.08 -0.04 3.22 3.27 3n2aA1 ARG 255 HD3 0.04 -0.01 0.02 -0.04 3.22 3.23 3n2aA1 GLN 256 H 0.02 0.24 0.16 -0.55 8.47 8.35 3n2aA1 GLN 256 HA 0.05 0.32 0.98 -0.75 4.36 4.96 3n2aA1 GLN 256 HB2 -0.01 -0.02 0.06 -0.04 2.15 2.13 3n2aA1 GLN 256 HB3 -0.01 -0.02 -0.08 -0.04 2.02 1.87 3n2aA1 GLN 256 HG2 -0.04 0.01 -0.15 -0.04 2.40 2.18 3n2aA1 GLN 256 HG3 -0.04 -0.03 -0.75 -0.04 2.39 1.53 3n2aA1 GLN 256 HE21 -0.04 -0.03 -0.05 -0.04 6.97 6.81 3n2aA1 GLN 256 HE22 -0.03 -0.02 -0.04 -0.04 7.69 7.56 3n2aA1 LEU 257 H 0.20 0.64 0.24 -0.55 8.37 8.91 3n2aA1 LEU 257 HA -0.01 0.12 0.77 -0.75 4.35 4.47 3n2aA1 LEU 257 HB2 0.02 -0.04 0.15 -0.04 1.64 1.73 3n2aA1 LEU 257 HB3 -0.17 0.04 0.02 -0.04 1.64 1.48 3n2aA1 LEU 257 HG 0.05 -0.02 -0.23 -0.04 1.64 1.39 3n2aA1 LEU 257 HD13 -0.34 0.00 -0.08 -0.04 0.93 0.47 3n2aA1 LEU 257 HD23 -0.07 0.02 0.05 -0.04 0.89 0.85 3n2aA1 THR 258 H -0.02 0.21 0.05 -0.55 8.28 7.98 3n2aA1 THR 258 HA 0.22 0.12 0.94 -0.75 4.39 4.91 3n2aA1 THR 258 HB 0.07 0.03 0.01 -0.04 4.32 4.38 3n2aA1 THR 258 HG23 -0.03 0.00 -0.23 -0.04 1.22 0.92 3n2aA1 GLY 259 H 0.27 0.12 0.06 -0.55 8.43 8.34 3n2aA1 GLY 259 HA2 -0.04 0.19 0.30 -0.51 4.01 3.94 3n2aA1 GLY 259 HA3 0.03 0.00 0.23 -0.51 4.01 3.76 3n2aA1 LEU 260 H -0.36 0.61 0.01 -0.55 8.37 8.07 3n2aA1 LEU 260 HA -0.17 0.11 0.44 -0.75 4.35 3.97 3n2aA1 LEU 260 HB2 -1.62 -0.07 -0.07 -0.04 1.64 -0.16 3n2aA1 LEU 260 HB3 -0.45 0.10 -0.07 -0.04 1.64 1.19 3n2aA1 LEU 260 HG -0.47 -0.01 -0.35 -0.04 1.64 0.76 3n2aA1 LEU 260 HD13 -1.15 -0.03 -0.16 -0.04 0.93 -0.45 3n2aA1 LEU 260 HD23 -0.25 0.00 -0.12 -0.04 0.89 0.49 3n2aA1 PRO 261 HA 0.11 0.02 0.57 -0.51 4.44 4.63 3n2aA1 PRO 261 HB2 0.10 0.04 -0.24 -0.04 2.28 2.14 3n2aA1 PRO 261 HB3 0.06 0.03 0.03 -0.04 2.02 2.09 3n2aA1 PRO 261 HG2 0.03 0.17 0.12 -0.04 2.03 2.30 3n2aA1 PRO 261 HG3 0.02 0.03 0.07 -0.04 2.03 2.10 3n2aA1 PRO 261 HD2 -0.02 0.05 0.17 -0.04 3.68 3.84 3n2aA1 PRO 261 HD3 -0.04 0.16 0.21 -0.04 3.65 3.94 3n2aA1 VAL 262 H 0.16 0.09 0.13 -0.55 8.24 8.06 3n2aA1 VAL 262 HA 0.10 0.08 0.48 -0.75 4.13 4.03 3n2aA1 VAL 262 HB 0.05 -0.02 0.15 -0.04 2.12 2.26 3n2aA1 VAL 262 HG13 -0.10 0.02 -0.07 -0.04 0.97 0.78 3n2aA1 VAL 262 HG23 0.14 -0.01 0.01 -0.04 0.95 1.05 3n2aA1 PRO 263 HA 0.02 0.28 0.60 -0.51 4.44 4.83 3n2aA1 PRO 263 HB2 -0.03 -0.06 -0.03 -0.04 2.28 2.12 3n2aA1 PRO 263 HB3 0.04 0.19 0.15 -0.04 2.02 2.36 3n2aA1 PRO 263 HG2 -0.20 -0.02 -0.03 -0.04 2.03 1.74 3n2aA1 PRO 263 HG3 -0.10 -0.04 0.00 -0.04 2.03 1.84 3n2aA1 PRO 263 HD2 -0.41 -0.03 0.19 -0.04 3.68 3.39 3n2aA1 PRO 263 HD3 0.21 0.33 0.20 -0.04 3.65 4.35 3n2aA1 ASN 264 H 0.01 0.38 0.09 -0.55 8.53 8.46 3n2aA1 ASN 264 HA 0.02 0.00 0.70 -0.75 4.76 4.72 3n2aA1 ASN 264 HB2 0.03 0.00 0.21 -0.04 2.88 3.08 3n2aA1 ASN 264 HB3 0.06 0.00 0.22 -0.04 2.79 3.03 3n2aA1 ASN 264 HD21 0.04 -0.01 -0.04 -0.04 7.03 6.98 3n2aA1 ASN 264 HD22 0.06 -0.02 0.01 -0.04 7.74 7.75 3n2aA1 VAL 265 H -0.06 0.50 -0.73 -0.55 8.24 7.40 3n2aA1 VAL 265 HA -0.01 0.11 0.44 -0.75 4.13 3.91 3n2aA1 VAL 265 HB -0.07 -0.13 -0.08 -0.04 2.12 1.80 3n2aA1 VAL 265 HG13 -0.02 0.05 -0.39 -0.04 0.97 0.57 3n2aA1 VAL 265 HG23 -0.10 0.03 -0.35 -0.04 0.95 0.49 3n2aA1 PRO 266 HA -0.03 0.14 0.44 -0.51 4.44 4.48 3n2aA1 PRO 266 HB2 -0.21 -0.13 0.01 -0.04 2.28 1.90 3n2aA1 PRO 266 HB3 -0.33 0.07 0.05 -0.04 2.02 1.76 3n2aA1 PRO 266 HG2 -0.40 -0.07 0.01 -0.04 2.03 1.53 3n2aA1 PRO 266 HG3 -0.60 0.10 -0.01 -0.04 2.03 1.48 3n2aA1 PRO 266 HD2 -0.12 0.02 0.08 -0.04 3.68 3.61 3n2aA1 PRO 266 HD3 -0.08 0.20 0.06 -0.04 3.65 3.79 3n2aA1 LEU 267 H -0.15 0.21 0.19 -0.55 8.37 8.07 3n2aA1 LEU 267 HA -0.57 0.17 0.23 -0.75 4.35 3.43 3n2aA1 LEU 267 HB2 -0.20 -0.02 0.14 -0.04 1.64 1.52 3n2aA1 LEU 267 HB3 -0.49 -0.00 -0.16 -0.04 1.64 0.94 3n2aA1 LEU 267 HG -0.45 0.08 0.04 -0.04 1.64 1.26 3n2aA1 LEU 267 HD13 -0.16 0.01 -0.10 -0.04 0.93 0.64 3n2aA1 LEU 267 HD23 -1.83 0.01 -0.01 -0.04 0.89 -0.98 3n2aA1 ALA 268 H -0.12 0.09 -0.13 -0.55 8.40 7.69 3n2aA1 ALA 268 HA -0.39 0.11 0.43 -0.75 4.34 3.73 3n2aA1 ALA 268 HB3 0.12 0.03 0.03 -0.04 1.41 1.55 3n2aA1 ASN 269 H -0.14 0.26 -0.40 -0.55 8.53 7.70 3n2aA1 ASN 269 HA -0.01 0.06 0.43 -0.75 4.76 4.49 3n2aA1 ASN 269 HB2 -0.10 0.20 -0.08 -0.04 2.88 2.85 3n2aA1 ASN 269 HB3 -0.05 -0.03 -0.09 -0.04 2.79 2.58 3n2aA1 ASN 269 HD21 -0.13 -0.11 -0.04 -0.04 7.03 6.70 3n2aA1 ASN 269 HD22 -0.11 0.03 -0.04 -0.04 7.74 7.58 3n2aA1 ALA 270 H -0.23 0.37 -0.19 -0.55 8.40 7.80 3n2aA1 ALA 270 HA -0.08 0.04 0.40 -0.75 4.34 3.95 3n2aA1 ALA 270 HB3 -0.20 0.05 -0.01 -0.04 1.41 1.22 3n2aA1 ALA 271 H -0.27 0.48 -0.31 -0.55 8.40 7.75 3n2aA1 ALA 271 HA 0.30 0.06 0.37 -0.75 4.34 4.30 3n2aA1 ALA 271 HB3 0.06 0.03 0.03 -0.04 1.41 1.49 3n2aA1 THR 272 H 0.06 0.48 -0.12 -0.55 8.28 8.15 3n2aA1 THR 272 HA -0.30 0.01 0.37 -0.75 4.39 3.72 3n2aA1 THR 272 HB 0.04 0.08 0.11 -0.04 4.32 4.51 3n2aA1 THR 272 HG23 0.11 -0.03 -0.20 -0.04 1.22 1.06 3n2aA1 ALA 273 H -0.09 0.58 -0.24 -0.55 8.40 8.11 3n2aA1 ALA 273 HA -0.14 -0.01 0.41 -0.75 4.34 3.84 3n2aA1 ALA 273 HB3 -0.09 0.04 0.01 -0.04 1.41 1.33 3n2aA1 LEU 274 H -0.28 0.65 -0.14 -0.55 8.37 8.06 3n2aA1 LEU 274 HA -0.47 0.02 0.41 -0.75 4.35 3.56 3n2aA1 LEU 274 HB2 -1.34 0.08 0.05 -0.04 1.64 0.39 3n2aA1 LEU 274 HB3 -1.76 -0.05 -0.07 -0.04 1.64 -0.28 3n2aA1 LEU 274 HG -0.29 0.26 0.01 -0.04 1.64 1.58 3n2aA1 LEU 274 HD13 -0.69 -0.02 -0.10 -0.04 0.93 0.08 3n2aA1 LEU 274 HD23 -0.36 -0.02 -0.08 -0.04 0.89 0.39 3n2aA1 ALA 275 H -0.39 0.51 -0.30 -0.55 8.40 7.68 3n2aA1 ALA 275 HA 0.01 0.01 0.39 -0.75 4.34 4.00 3n2aA1 ALA 275 HB3 -1.01 0.01 0.01 -0.04 1.41 0.38 3n2aA1 VAL 276 H -0.24 0.59 -0.13 -0.55 8.24 7.92 3n2aA1 VAL 276 HA -0.12 -0.00 0.28 -0.75 4.13 3.53 3n2aA1 VAL 276 HB -0.29 0.12 0.07 -0.04 2.12 1.98 3n2aA1 VAL 276 HG13 -0.81 -0.01 -0.24 -0.04 0.97 -0.14 3n2aA1 VAL 276 HG23 -0.12 0.03 -0.13 -0.04 0.95 0.69 3n2aA1 LEU 277 H -0.27 0.54 -0.26 -0.55 8.37 7.83 3n2aA1 LEU 277 HA -0.20 0.01 0.37 -0.75 4.35 3.78 3n2aA1 LEU 277 HB2 -0.24 0.06 0.07 -0.04 1.64 1.49 3n2aA1 LEU 277 HB3 -0.13 -0.01 -0.08 -0.04 1.64 1.38 3n2aA1 LEU 277 HG -0.19 0.10 -0.03 -0.04 1.64 1.48 3n2aA1 LEU 277 HD13 -0.13 -0.02 -0.15 -0.04 0.93 0.58 3n2aA1 LEU 277 HD23 0.01 -0.01 -0.11 -0.04 0.89 0.74 3n2aA1 HIS 278 H -0.17 0.67 -0.11 -0.55 8.41 8.25 3n2aA1 HIS 278 HA -0.19 0.02 0.42 -0.75 4.63 4.12 3n2aA1 HIS 278 HB2 -0.19 -0.02 0.06 -0.04 3.26 3.08 3n2aA1 HIS 278 HB3 -0.33 0.07 0.18 -0.04 3.20 3.08 3n2aA1 HIS 278 HD2 -1.71 -0.01 -0.11 -0.04 6.97 5.09 3n2aA1 HIS 278 HE1 -0.07 -0.04 -0.01 -0.04 7.75 7.59 3n2aA1 TYR 279 H -0.12 0.66 -0.07 -0.55 8.29 8.20 3n2aA1 TYR 279 HA -0.29 0.04 0.39 -0.75 4.56 3.95 3n2aA1 TYR 279 HB2 -0.11 0.05 0.07 -0.04 3.06 3.02 3n2aA1 TYR 279 HB3 -0.11 -0.01 0.09 -0.04 2.98 2.91 3n2aA1 TYR 279 HD2 -0.31 0.09 -0.05 -0.04 7.15 6.84 3n2aA1 TYR 279 HE2 -0.34 -0.05 -0.07 -0.04 6.85 6.35 3n2aA1 SER 280 H -0.08 0.43 -0.37 -0.55 8.46 7.89 3n2aA1 SER 280 HA 0.08 0.08 0.51 -0.75 4.49 4.40 3n2aA1 SER 280 HB2 0.33 -0.08 0.04 -0.04 3.95 4.21 3n2aA1 SER 280 HB3 -0.10 0.10 0.08 -0.04 3.93 3.96 3n2aA1 GLU 281 H -0.11 0.42 -0.39 -0.55 8.60 7.97 3n2aA1 GLU 281 HA -0.10 0.03 0.25 -0.75 4.29 3.72 3n2aA1 GLU 281 HB2 -0.01 0.18 0.03 -0.04 2.09 2.25 3n2aA1 GLU 281 HB3 -0.04 -0.12 0.15 -0.04 1.99 1.94 3n2aA1 GLU 281 HG2 -0.12 -0.02 -0.00 -0.04 2.34 2.16 3n2aA1 GLU 281 HG3 -0.04 0.20 -0.30 -0.04 2.34 2.15 3n2aA1 LEU 282 H 0.02 0.05 -0.51 -0.55 8.37 7.38 3n2aA1 LEU 282 HA 0.00 0.10 0.52 -0.75 4.35 4.22 3n2aA1 LEU 282 HB2 0.04 -0.05 -0.04 -0.04 1.64 1.55 3n2aA1 LEU 282 HB3 0.01 0.05 -0.15 -0.04 1.64 1.51 3n2aA1 LEU 282 HG 0.10 0.06 -0.08 -0.04 1.64 1.68 3n2aA1 LEU 282 HD13 0.11 -0.02 -0.10 -0.04 0.93 0.88 3n2aA1 LEU 282 HD23 -0.00 0.01 -0.03 -0.04 0.89 0.83 3n2aA1 PRO 283 HA -0.03 0.06 0.59 -0.51 4.44 4.56 3n2aA1 PRO 283 HB2 -0.02 -0.05 0.01 -0.04 2.28 2.19 3n2aA1 PRO 283 HB3 -0.02 0.03 0.08 -0.04 2.02 2.07 3n2aA1 PRO 283 HG2 -0.02 -0.00 0.14 -0.04 2.03 2.11 3n2aA1 PRO 283 HG3 -0.01 0.02 0.10 -0.04 2.03 2.10 3n2aA1 PRO 283 HD2 -0.01 0.05 0.20 -0.04 3.68 3.87 3n2aA1 PRO 283 HD3 -0.01 0.23 0.25 -0.04 3.65 4.08 3n2aA1 LEU 284 H -0.03 0.26 0.13 -0.55 8.37 8.18 3n2aA1 LEU 284 HA -0.03 0.14 0.79 -0.75 4.35 4.49 3n2aA1 LEU 284 HB2 -0.06 -0.00 -0.05 -0.04 1.64 1.49 3n2aA1 LEU 284 HB3 -0.05 -0.04 -0.09 -0.04 1.64 1.42 3n2aA1 LEU 284 HG -0.02 0.04 -0.85 -0.04 1.64 0.77 3n2aA1 LEU 284 HD13 -0.05 -0.01 -0.19 -0.04 0.93 0.64 3n2aA1 LEU 284 HD23 -0.02 0.03 -0.12 -0.04 0.89 0.73 3n2aA1 SER 285 H -0.03 0.17 0.11 -0.55 8.46 8.16 3n2aA1 SER 285 HA -0.03 0.13 0.51 -0.75 4.49 4.35 3n2aA1 SER 285 HB2 -0.02 -0.04 0.14 -0.04 3.95 3.98 3n2aA1 SER 285 HB3 -0.02 0.15 0.12 -0.04 3.93 4.14 3n2aA1 ASP 286 H -0.03 0.19 0.19 -0.55 8.40 8.20 3n2aA1 ASP 286 HA -0.06 0.13 0.51 -0.75 4.63 4.46 3n2aA1 ASP 286 HB2 -0.04 0.07 0.16 -0.04 2.71 2.87 3n2aA1 ASP 286 HB3 -0.03 -0.05 0.14 -0.04 2.70 2.72 3n2aA1 GLU 287 H -0.03 0.08 -0.12 -0.55 8.60 7.99 3n2aA1 GLU 287 HA -0.03 0.10 0.38 -0.75 4.29 3.99 3n2aA1 GLU 287 HB2 -0.02 0.02 0.09 -0.04 2.09 2.13 3n2aA1 GLU 287 HB3 -0.02 -0.01 0.07 -0.04 1.99 1.99 3n2aA1 GLU 287 HG2 -0.02 0.06 -0.21 -0.04 2.34 2.13 3n2aA1 GLU 287 HG3 -0.01 0.00 0.02 -0.04 2.34 2.31 3n2aA1 ALA 288 H -0.03 0.08 -0.32 -0.55 8.40 7.58 3n2aA1 ALA 288 HA -0.02 0.08 0.22 -0.75 4.34 3.86 3n2aA1 ALA 288 HB3 -0.03 0.07 -0.07 -0.04 1.41 1.34 3n2aA1 ILE 289 H -0.06 0.43 -0.24 -0.55 8.25 7.83 3n2aA1 ILE 289 HA -0.07 0.02 0.37 -0.75 4.18 3.74 3n2aA1 ILE 289 HB -0.10 0.11 0.12 -0.04 1.89 1.98 3n2aA1 ILE 289 HG12 -0.14 -0.04 -0.07 -0.04 1.49 1.19 3n2aA1 ILE 289 HG13 -0.09 0.03 -0.09 -0.04 1.21 1.02 3n2aA1 ILE 289 HG23 -0.17 -0.01 -0.17 -0.04 0.93 0.53 3n2aA1 ILE 289 HD13 -0.14 -0.01 -0.13 -0.04 0.88 0.55 3n2aA1 ARG 290 H -0.05 0.50 -0.15 -0.55 8.46 8.21 3n2aA1 ARG 290 HA -0.03 0.05 0.46 -0.75 4.34 4.06 3n2aA1 ARG 290 HB2 -0.03 0.05 0.14 -0.04 1.90 2.01 3n2aA1 ARG 290 HB3 -0.02 -0.02 0.03 -0.04 1.80 1.75 3n2aA1 ARG 290 HG2 -0.07 -0.01 0.03 -0.04 1.67 1.59 3n2aA1 ARG 290 HG3 -0.07 0.06 0.04 -0.04 1.67 1.67 3n2aA1 ARG 290 HD2 -0.03 -0.06 -0.05 -0.04 3.22 3.03 3n2aA1 ARG 290 HD3 -0.03 0.04 -0.00 -0.04 3.22 3.19 3n2aA1 GLN 291 H -0.02 0.64 -0.07 -0.55 8.47 8.47 3n2aA1 GLN 291 HA -0.00 0.01 0.37 -0.75 4.36 3.99 3n2aA1 GLN 291 HB2 -0.01 0.06 0.13 -0.04 2.15 2.28 3n2aA1 GLN 291 HB3 -0.01 -0.02 -0.00 -0.04 2.02 1.95 3n2aA1 GLN 291 HG2 -0.00 -0.05 0.02 -0.04 2.40 2.32 3n2aA1 GLN 291 HG3 -0.01 0.10 0.06 -0.04 2.39 2.50 3n2aA1 GLN 291 HE21 -0.01 -0.01 -0.03 -0.04 6.97 6.89 3n2aA1 GLN 291 HE22 -0.01 -0.03 -0.02 -0.04 7.69 7.59 3n2aA1 GLY 292 H -0.02 0.65 -0.19 -0.55 8.43 8.32 3n2aA1 GLY 292 HA2 -0.01 0.04 0.16 -0.51 4.01 3.70 3n2aA1 GLY 292 HA3 -0.02 0.03 0.04 -0.51 4.01 3.56 3n2aA1 LEU 293 H 0.00 0.56 -0.16 -0.55 8.37 8.22 3n2aA1 LEU 293 HA 0.04 -0.06 0.41 -0.75 4.35 3.98 3n2aA1 LEU 293 HB2 0.06 0.12 0.13 -0.04 1.64 1.90 3n2aA1 LEU 293 HB3 0.16 0.07 -0.07 -0.04 1.64 1.76 3n2aA1 LEU 293 HG 0.02 0.10 0.06 -0.04 1.64 1.77 3n2aA1 LEU 293 HD13 0.08 0.00 -0.07 -0.04 0.93 0.91 3n2aA1 LEU 293 HD23 0.19 -0.03 -0.03 -0.04 0.89 0.99 3n2aA1 GLN 294 H 0.02 0.46 -0.30 -0.55 8.47 8.10 3n2aA1 GLN 294 HA 0.04 0.03 0.38 -0.75 4.36 4.06 3n2aA1 GLN 294 HB2 0.01 0.12 0.08 -0.04 2.15 2.33 3n2aA1 GLN 294 HB3 0.02 -0.07 0.02 -0.04 2.02 1.94 3n2aA1 GLN 294 HG2 0.03 -0.07 -0.02 -0.04 2.40 2.31 3n2aA1 GLN 294 HG3 0.03 0.20 0.03 -0.04 2.39 2.61 3n2aA1 GLN 294 HE21 0.01 -0.05 -0.03 -0.04 6.97 6.87 3n2aA1 GLN 294 HE22 0.02 -0.02 -0.01 -0.04 7.69 7.64 3n2aA1 ALA 295 H 0.01 0.33 -0.36 -0.55 8.40 7.83 3n2aA1 ALA 295 HA 0.01 0.10 0.75 -0.75 4.34 4.44 3n2aA1 ALA 295 HB3 0.01 -0.02 0.05 -0.04 1.41 1.41 3n2aA1 ALA 296 H 0.01 0.30 -0.16 -0.55 8.40 8.00 3n2aA1 ALA 296 HA 0.00 0.01 0.12 -0.75 4.34 3.71 3n2aA1 ALA 296 HB3 -0.00 -0.01 -0.04 -0.04 1.41 1.31 3n2aA1 SER 297 H 0.01 0.32 0.22 -0.55 8.46 8.46 3n2aA1 SER 297 HA 0.01 0.12 0.25 -0.75 4.49 4.12 3n2aA1 SER 297 HB2 0.02 -0.03 0.15 -0.04 3.95 4.05 3n2aA1 SER 297 HB3 0.02 0.18 -0.02 -0.04 3.93 4.07 3n2aA1 LEU 298 H 0.02 0.35 0.17 -0.55 8.37 8.35 3n2aA1 LEU 298 HA 0.01 0.23 0.66 -0.75 4.35 4.50 3n2aA1 LEU 298 HB2 0.00 -0.11 -0.04 -0.04 1.64 1.45 3n2aA1 LEU 298 HB3 0.00 0.06 -0.14 -0.04 1.64 1.52 3n2aA1 LEU 298 HG -0.00 0.02 -0.30 -0.04 1.64 1.31 3n2aA1 LEU 298 HD13 -0.01 -0.03 -0.26 -0.04 0.93 0.59 3n2aA1 LEU 298 HD23 0.00 0.06 0.03 -0.04 0.89 0.94 3n2aA1 PRO 299 HA -0.00 0.07 0.44 -0.51 4.44 4.43 3n2aA1 PRO 299 HB2 0.00 -0.06 -0.03 -0.04 2.28 2.15 3n2aA1 PRO 299 HB3 -0.00 0.05 0.05 -0.04 2.02 2.07 3n2aA1 PRO 299 HG2 0.00 0.01 0.05 -0.04 2.03 2.06 3n2aA1 PRO 299 HG3 0.00 0.12 0.05 -0.04 2.03 2.16 3n2aA1 PRO 299 HD2 0.00 0.08 0.16 -0.04 3.68 3.89 3n2aA1 PRO 299 HD3 0.01 0.26 0.11 -0.04 3.65 3.99 3n2aA1 GLY 300 H -0.01 0.20 0.13 -0.55 8.43 8.21 3n2aA1 GLY 300 HA2 -0.01 0.01 0.21 -0.51 4.01 3.71 3n2aA1 GLY 300 HA3 0.01 0.04 0.37 -0.51 4.01 3.92 3n2aA1 ARG 301 H 0.03 0.53 -0.37 -0.55 8.46 8.10 3n2aA1 ARG 301 HA 0.09 -0.09 0.90 -0.75 4.34 4.49 3n2aA1 ARG 301 HB2 0.03 0.19 0.12 -0.04 1.90 2.19 3n2aA1 ARG 301 HB3 0.05 -0.01 0.04 -0.04 1.80 1.84 3n2aA1 ARG 301 HG2 -0.00 -0.08 -0.08 -0.04 1.67 1.47 3n2aA1 ARG 301 HG3 0.02 -0.11 -0.02 -0.04 1.67 1.52 3n2aA1 ARG 301 HD2 0.03 -0.03 -0.64 -0.04 3.22 2.53 3n2aA1 ARG 301 HD3 0.01 0.23 -0.45 -0.04 3.22 2.97 3n2aA1 PHE 302 H 0.20 0.02 0.06 -0.55 8.34 8.06 3n2aA1 PHE 302 HA 0.03 -0.01 0.17 -0.75 4.62 4.05 3n2aA1 PHE 302 HB2 0.13 -0.14 -0.11 -0.04 3.15 2.99 3n2aA1 PHE 302 HB3 0.05 0.14 0.06 -0.04 3.06 3.27 3n2aA1 PHE 302 HD2 0.01 -0.04 -0.04 -0.04 7.28 7.17 3n2aA1 PHE 302 HE2 -0.05 0.03 -0.12 -0.04 7.38 7.20 3n2aA1 PHE 302 HZ -0.05 0.10 -0.24 -0.04 7.32 7.09 3n2aA1 GLN 303 H -0.06 0.44 -0.04 -0.55 8.47 8.26 3n2aA1 GLN 303 HA -0.01 0.26 0.65 -0.75 4.36 4.49 3n2aA1 GLN 303 HB2 -0.01 -0.13 0.04 -0.04 2.15 2.02 3n2aA1 GLN 303 HB3 -0.06 -0.12 0.17 -0.04 2.02 1.98 3n2aA1 GLN 303 HG2 -0.04 0.14 -0.43 -0.04 2.40 2.03 3n2aA1 GLN 303 HG3 -0.01 0.13 -0.04 -0.04 2.39 2.42 3n2aA1 GLN 303 HE21 -0.02 -0.05 -0.04 -0.04 6.97 6.82 3n2aA1 GLN 303 HE22 -0.02 0.18 -0.08 -0.04 7.69 7.73 3n2aA1 VAL 304 H -0.05 0.24 0.20 -0.55 8.24 8.08 3n2aA1 VAL 304 HA -0.13 0.17 0.76 -0.75 4.13 4.17 3n2aA1 VAL 304 HB -0.02 0.01 0.16 -0.04 2.12 2.22 3n2aA1 VAL 304 HG13 -0.03 0.01 -0.13 -0.04 0.97 0.78 3n2aA1 VAL 304 HG23 -0.08 0.02 -0.03 -0.04 0.95 0.82 3n2aA1 VAL 305 H -0.06 0.75 0.47 -0.55 8.24 8.85 3n2aA1 VAL 305 HA -0.02 0.11 0.72 -0.75 4.13 4.19 3n2aA1 VAL 305 HB -0.02 0.03 0.04 -0.04 2.12 2.13 3n2aA1 VAL 305 HG13 0.00 -0.01 -0.09 -0.04 0.97 0.83 3n2aA1 VAL 305 HG23 -0.07 -0.01 -0.14 -0.04 0.95 0.69 3n2aA1 SER 306 H -0.02 0.24 0.33 -0.55 8.46 8.46 3n2aA1 SER 306 HA 0.01 0.13 0.67 -0.75 4.49 4.54 3n2aA1 SER 306 HB2 0.05 -0.09 -0.36 -0.04 3.95 3.51 3n2aA1 SER 306 HB3 0.03 0.08 -0.04 -0.04 3.93 3.96 3n2aA1 GLU 307 H 0.00 0.24 0.14 -0.55 8.60 8.43 3n2aA1 GLU 307 HA -0.01 0.06 0.74 -0.75 4.29 4.33 3n2aA1 GLU 307 HB2 0.00 0.01 0.00 -0.04 2.09 2.06 3n2aA1 GLU 307 HB3 -0.00 0.02 -0.04 -0.04 1.99 1.93 3n2aA1 GLU 307 HG2 -0.00 0.02 -0.07 -0.04 2.34 2.25 3n2aA1 GLU 307 HG3 -0.00 -0.08 -0.34 -0.04 2.34 1.88 3n2aA1 GLN 308 H -0.01 0.09 -0.12 -0.55 8.47 7.88 3n2aA1 GLN 308 HA -0.01 0.33 0.45 -0.75 4.36 4.38 3n2aA1 GLN 308 HB2 -0.00 -0.11 -0.28 -0.04 2.15 1.72 3n2aA1 GLN 308 HB3 -0.00 0.09 0.04 -0.04 2.02 2.10 3n2aA1 GLN 308 HG2 -0.00 -0.04 0.01 -0.04 2.40 2.33 3n2aA1 GLN 308 HG3 -0.01 -0.05 0.08 -0.04 2.39 2.38 3n2aA1 GLN 308 HE21 -0.00 0.00 -0.06 -0.04 6.97 6.87 3n2aA1 GLN 308 HE22 -0.00 -0.06 -0.03 -0.04 7.69 7.56 3n2aA1 PRO 309 HA -0.02 0.21 0.34 -0.51 4.44 4.47 3n2aA1 PRO 309 HB2 -0.03 -0.02 -0.31 -0.04 2.28 1.88 3n2aA1 PRO 309 HB3 -0.03 0.23 -0.10 -0.04 2.02 2.07 3n2aA1 PRO 309 HG2 -0.03 -0.09 -0.16 -0.04 2.03 1.71 3n2aA1 PRO 309 HG3 -0.05 0.09 -0.09 -0.04 2.03 1.94 3n2aA1 PRO 309 HD2 -0.02 0.06 0.07 -0.04 3.68 3.75 3n2aA1 PRO 309 HD3 -0.03 0.10 0.15 -0.04 3.65 3.83 3n2aA1 LEU 310 H -0.02 0.48 0.19 -0.55 8.37 8.48 3n2aA1 LEU 310 HA -0.02 0.29 0.69 -0.75 4.35 4.56 3n2aA1 LEU 310 HB2 -0.02 0.01 0.21 -0.04 1.64 1.80 3n2aA1 LEU 310 HB3 -0.03 -0.05 0.23 -0.04 1.64 1.74 3n2aA1 LEU 310 HG -0.08 -0.05 -0.14 -0.04 1.64 1.33 3n2aA1 LEU 310 HD13 -0.02 0.06 0.09 -0.04 0.93 1.02 3n2aA1 LEU 310 HD23 0.00 0.00 -0.00 -0.04 0.89 0.85 3n2aA1 LEU 311 H -0.02 0.52 0.31 -0.55 8.37 8.64 3n2aA1 LEU 311 HA -0.02 0.27 0.97 -0.75 4.35 4.82 3n2aA1 LEU 311 HB2 0.08 0.08 -0.05 -0.04 1.64 1.70 3n2aA1 LEU 311 HB3 0.04 -0.08 0.16 -0.04 1.64 1.72 3n2aA1 LEU 311 HG 0.01 -0.09 -0.26 -0.04 1.64 1.26 3n2aA1 LEU 311 HD13 0.14 0.03 -0.07 -0.04 0.93 0.98 3n2aA1 LEU 311 HD23 0.27 -0.00 -0.11 -0.04 0.89 1.00 3n2aA1 ILE 312 H -0.10 0.82 0.38 -0.55 8.25 8.80 3n2aA1 ILE 312 HA -0.21 0.34 0.96 -0.75 4.18 4.51 3n2aA1 ILE 312 HB -0.26 -0.03 0.04 -0.04 1.89 1.60 3n2aA1 ILE 312 HG12 -0.43 0.04 -0.25 -0.04 1.49 0.81 3n2aA1 ILE 312 HG13 -0.20 -0.05 -0.47 -0.04 1.21 0.45 3n2aA1 ILE 312 HG23 -0.81 -0.03 -0.34 -0.04 0.93 -0.29 3n2aA1 ILE 312 HD13 -0.38 0.01 -0.16 -0.04 0.88 0.30 3n2aA1 LEU 313 H -0.15 0.64 0.28 -0.55 8.37 8.59 3n2aA1 LEU 313 HA -0.08 0.24 1.13 -0.75 4.35 4.88 3n2aA1 LEU 313 HB2 -0.07 -0.14 0.14 -0.04 1.64 1.53 3n2aA1 LEU 313 HB3 -0.07 -0.05 0.03 -0.04 1.64 1.51 3n2aA1 LEU 313 HG -0.11 0.14 -0.06 -0.04 1.64 1.57 3n2aA1 LEU 313 HD13 -0.12 -0.00 -0.07 -0.04 0.93 0.69 3n2aA1 LEU 313 HD23 -0.19 0.03 -0.20 -0.04 0.89 0.49 3n2aA1 ASP 314 H -0.00 0.86 0.33 -0.55 8.40 9.05 3n2aA1 ASP 314 HA 0.06 0.30 0.87 -0.75 4.63 5.11 3n2aA1 ASP 314 HB2 0.11 0.07 -0.23 -0.04 2.71 2.62 3n2aA1 ASP 314 HB3 0.10 0.04 0.04 -0.04 2.70 2.84 3n2aA1 VAL 315 H 0.08 0.44 0.25 -0.55 8.24 8.46 3n2aA1 VAL 315 HA 0.11 0.09 0.25 -0.75 4.13 3.82 3n2aA1 VAL 315 HB 0.20 -0.16 0.01 -0.04 2.12 2.13 3n2aA1 VAL 315 HG13 0.08 0.08 -0.00 -0.04 0.97 1.09 3n2aA1 VAL 315 HG23 0.08 0.03 -0.06 -0.04 0.95 0.96 3n2aA1 ALA 316 H 0.10 0.12 -0.54 -0.55 8.40 7.54 3n2aA1 ALA 316 HA -0.03 -0.05 0.27 -0.75 4.34 3.77 3n2aA1 ALA 316 HB3 0.09 0.02 -0.11 -0.04 1.41 1.38 3n2aA1 HIS 317 H -0.29 -0.03 0.19 -0.55 8.41 7.73 3n2aA1 HIS 317 HA 0.06 0.25 0.79 -0.75 4.63 4.97 3n2aA1 HIS 317 HB2 0.05 -0.04 0.31 -0.04 3.26 3.54 3n2aA1 HIS 317 HB3 0.07 0.10 -0.11 -0.04 3.20 3.22 3n2aA1 HIS 317 HD2 0.10 0.21 0.01 -0.04 6.97 7.25 3n2aA1 HIS 317 HE1 0.05 0.08 0.03 -0.04 7.75 7.87 3n2aA1 ASN 318 H -0.03 0.08 0.20 -0.55 8.53 8.23 3n2aA1 ASN 318 HA 0.05 0.20 0.49 -0.75 4.76 4.76 3n2aA1 ASN 318 HB2 0.06 0.16 0.27 -0.04 2.88 3.33 3n2aA1 ASN 318 HB3 0.10 0.15 0.12 -0.04 2.79 3.12 3n2aA1 ASN 318 HD21 -0.09 0.02 -0.12 -0.04 7.03 6.80 3n2aA1 ASN 318 HD22 0.06 0.13 -0.06 -0.04 7.74 7.83 3n2aA1 PRO 319 HA 0.05 0.15 0.38 -0.51 4.44 4.51 3n2aA1 PRO 319 HB2 0.06 0.02 0.05 -0.04 2.28 2.37 3n2aA1 PRO 319 HB3 0.04 0.18 0.01 -0.04 2.02 2.21 3n2aA1 PRO 319 HG2 0.02 0.07 0.06 -0.04 2.03 2.14 3n2aA1 PRO 319 HG3 0.02 -0.04 -0.25 -0.04 2.03 1.72 3n2aA1 PRO 319 HD2 0.05 0.19 0.24 -0.04 3.68 4.12 3n2aA1 PRO 319 HD3 0.03 0.17 0.16 -0.04 3.65 3.97 3n2aA1 HIS 320 H 0.15 0.15 -0.14 -0.55 8.41 8.02 3n2aA1 HIS 320 HA 0.03 0.17 0.45 -0.75 4.63 4.53 3n2aA1 HIS 320 HB2 0.01 0.04 0.11 -0.04 3.26 3.38 3n2aA1 HIS 320 HB3 0.00 -0.07 0.04 -0.04 3.20 3.13 3n2aA1 HIS 320 HD2 0.02 0.05 0.05 -0.04 6.97 7.04 3n2aA1 HIS 320 HE1 0.01 0.06 -0.08 -0.04 7.75 7.69 3n2aA1 ALA 321 H 0.08 0.04 -0.20 -0.55 8.40 7.77 3n2aA1 ALA 321 HA 0.01 0.12 0.52 -0.75 4.34 4.23 3n2aA1 ALA 321 HB3 -0.03 -0.02 0.10 -0.04 1.41 1.42 3n2aA1 ALA 322 H 0.05 0.45 -0.12 -0.55 8.40 8.24 3n2aA1 ALA 322 HA 0.08 0.02 0.40 -0.75 4.34 4.09 3n2aA1 ALA 322 HB3 0.07 0.03 0.07 -0.04 1.41 1.54 3n2aA1 ARG 323 H 0.03 0.47 -0.20 -0.55 8.46 8.20 3n2aA1 ARG 323 HA 0.00 0.10 0.43 -0.75 4.34 4.11 3n2aA1 ARG 323 HB2 0.01 0.02 0.13 -0.04 1.90 2.01 3n2aA1 ARG 323 HB3 -0.04 0.07 0.20 -0.04 1.80 1.99 3n2aA1 ARG 323 HG2 -0.01 -0.03 -0.00 -0.04 1.67 1.59 3n2aA1 ARG 323 HG3 -0.03 0.00 -0.23 -0.04 1.67 1.38 3n2aA1 ARG 323 HD2 -0.01 0.03 -0.01 -0.04 3.22 3.20 3n2aA1 ARG 323 HD3 -0.01 -0.02 0.07 -0.04 3.22 3.22 3n2aA1 TYR 324 H 0.04 0.34 -0.17 -0.55 8.29 7.96 3n2aA1 TYR 324 HA -0.10 0.08 0.47 -0.75 4.56 4.26 3n2aA1 TYR 324 HB2 -0.15 -0.02 0.10 -0.04 3.06 2.95 3n2aA1 TYR 324 HB3 -0.12 0.03 0.19 -0.04 2.98 3.04 3n2aA1 TYR 324 HD2 -0.07 0.05 -0.02 -0.04 7.15 7.06 3n2aA1 TYR 324 HE2 -0.08 -0.03 -0.08 -0.04 6.85 6.62 3n2aA1 LEU 325 H 0.04 0.37 -0.25 -0.55 8.37 7.98 3n2aA1 LEU 325 HA -0.37 0.02 0.32 -0.75 4.35 3.56 3n2aA1 LEU 325 HB2 0.13 -0.05 0.07 -0.04 1.64 1.74 3n2aA1 LEU 325 HB3 0.04 0.11 0.12 -0.04 1.64 1.87 3n2aA1 LEU 325 HG 0.07 0.08 -0.16 -0.04 1.64 1.58 3n2aA1 LEU 325 HD13 0.26 -0.02 -0.05 -0.04 0.93 1.08 3n2aA1 LEU 325 HD23 0.10 -0.03 -0.09 -0.04 0.89 0.82 3n2aA1 VAL 326 H -0.05 0.58 -0.14 -0.55 8.24 8.08 3n2aA1 VAL 326 HA -0.04 0.02 0.39 -0.75 4.13 3.75 3n2aA1 VAL 326 HB -0.03 0.07 0.13 -0.04 2.12 2.25 3n2aA1 VAL 326 HG13 -0.01 0.01 -0.15 -0.04 0.97 0.77 3n2aA1 VAL 326 HG23 0.02 0.07 -0.05 -0.04 0.95 0.96 3n2aA1 ASN 327 H -0.14 0.48 -0.17 -0.55 8.53 8.16 3n2aA1 ASN 327 HA -0.09 0.06 0.42 -0.75 4.76 4.40 3n2aA1 ASN 327 HB2 -0.17 0.05 0.15 -0.04 2.88 2.87 3n2aA1 ASN 327 HB3 -0.11 -0.03 0.05 -0.04 2.79 2.67 3n2aA1 ASN 327 HD21 -0.03 -0.06 -0.03 -0.04 7.03 6.87 3n2aA1 ASN 327 HD22 -0.04 -0.08 -0.04 -0.04 7.74 7.55 3n2aA1 ARG 328 H -0.40 0.33 -0.33 -0.55 8.46 7.51 3n2aA1 ARG 328 HA -0.33 0.08 0.48 -0.75 4.34 3.81 3n2aA1 ARG 328 HB2 -0.71 0.02 0.12 -0.04 1.90 1.30 3n2aA1 ARG 328 HB3 -1.23 -0.02 -0.07 -0.04 1.80 0.44 3n2aA1 ARG 328 HG2 -0.67 -0.02 -0.05 -0.04 1.67 0.89 3n2aA1 ARG 328 HG3 -1.53 -0.11 -0.08 -0.04 1.67 -0.08 3n2aA1 ARG 328 HD2 -0.30 -0.06 -0.07 -0.04 3.22 2.74 3n2aA1 ARG 328 HD3 -0.74 -0.04 -0.09 -0.04 3.22 2.31 3n2aA1 LEU 329 H -0.10 0.66 0.03 -0.55 8.37 8.41 3n2aA1 LEU 329 HA 0.11 -0.00 0.42 -0.75 4.35 4.13 3n2aA1 LEU 329 HB2 -0.01 0.07 0.12 -0.04 1.64 1.77 3n2aA1 LEU 329 HB3 0.01 0.02 -0.04 -0.04 1.64 1.59 3n2aA1 LEU 329 HG 0.12 0.09 0.00 -0.04 1.64 1.81 3n2aA1 LEU 329 HD13 -0.00 -0.04 -0.15 -0.04 0.93 0.70 3n2aA1 LEU 329 HD23 0.10 -0.02 -0.10 -0.04 0.89 0.84 3n2aA1 ALA 330 H -0.06 0.48 -0.27 -0.55 8.40 8.01 3n2aA1 ALA 330 HA -0.02 0.03 0.33 -0.75 4.34 3.93 3n2aA1 ALA 330 HB3 -0.04 0.03 0.07 -0.04 1.41 1.43 3n2aA1 GLN 331 H -0.06 0.26 -0.56 -0.55 8.47 7.57 3n2aA1 GLN 331 HA -0.02 0.17 0.82 -0.75 4.36 4.59 3n2aA1 GLN 331 HB2 -0.03 -0.06 0.16 -0.04 2.15 2.18 3n2aA1 GLN 331 HB3 -0.04 -0.04 0.00 -0.04 2.02 1.89 3n2aA1 GLN 331 HG2 -0.11 0.27 0.08 -0.04 2.40 2.61 3n2aA1 GLN 331 HG3 -0.06 -0.06 -0.02 -0.04 2.39 2.22 3n2aA1 GLN 331 HE21 -0.11 -0.09 -0.02 -0.04 6.97 6.71 3n2aA1 GLN 331 HE22 -0.15 0.00 -0.01 -0.04 7.69 7.49 3n2aA1 VAL 332 H 0.01 0.58 -0.31 -0.55 8.24 7.98 3n2aA1 VAL 332 HA 0.03 0.21 0.77 -0.75 4.13 4.38 3n2aA1 VAL 332 HB 0.06 -0.05 0.05 -0.04 2.12 2.14 3n2aA1 VAL 332 HG13 0.14 0.01 -0.16 -0.04 0.97 0.92 3n2aA1 VAL 332 HG23 0.11 0.01 0.05 -0.04 0.95 1.08 3n2aA1 GLY 342 HA2 -0.01 -0.21 0.06 -0.51 4.01 3.34 3n2aA1 GLY 342 HA3 -0.01 0.13 0.30 -0.51 4.01 3.92 3n2aA1 LYS 343 H -0.01 0.03 0.01 -0.55 8.42 7.89 3n2aA1 LYS 343 HA -0.01 0.27 0.87 -0.75 4.32 4.69 3n2aA1 LYS 343 HB2 -0.00 -0.07 -0.02 -0.04 1.87 1.74 3n2aA1 LYS 343 HB3 -0.01 -0.01 -0.06 -0.04 1.79 1.67 3n2aA1 LYS 343 HG2 0.00 0.12 -0.14 -0.04 1.46 1.40 3n2aA1 LYS 343 HG3 0.00 -0.02 -0.15 -0.04 1.46 1.24 3n2aA1 LYS 343 HD2 0.02 -0.04 -0.08 -0.04 1.69 1.55 3n2aA1 LYS 343 HD3 0.01 0.02 -0.07 -0.04 1.68 1.60 3n2aA1 LYS 343 HE2 0.01 0.04 -0.06 -0.04 2.99 2.94 3n2aA1 LYS 343 HE3 0.01 -0.02 -0.05 -0.04 2.99 2.89 3n2aA1 VAL 344 H -0.04 0.21 0.21 -0.55 8.24 8.08 3n2aA1 VAL 344 HA -0.06 0.29 0.92 -0.75 4.13 4.54 3n2aA1 VAL 344 HB -0.09 0.07 0.23 -0.04 2.12 2.29 3n2aA1 VAL 344 HG13 -0.12 -0.03 -0.22 -0.04 0.97 0.56 3n2aA1 VAL 344 HG23 -0.03 0.02 -0.08 -0.04 0.95 0.81 3n2aA1 ARG 345 H -0.08 0.80 0.41 -0.55 8.46 9.05 3n2aA1 ARG 345 HA -0.00 0.22 0.93 -0.75 4.34 4.73 3n2aA1 ARG 345 HB2 -0.11 0.01 0.18 -0.04 1.90 1.94 3n2aA1 ARG 345 HB3 -0.09 -0.03 -0.02 -0.04 1.80 1.62 3n2aA1 ARG 345 HG2 0.14 -0.02 -0.14 -0.04 1.67 1.61 3n2aA1 ARG 345 HG3 0.00 0.01 -0.29 -0.04 1.67 1.35 3n2aA1 ARG 345 HD2 -0.08 0.04 -0.11 -0.04 3.22 3.03 3n2aA1 ARG 345 HD3 0.03 -0.02 -0.09 -0.04 3.22 3.09 3n2aA1 ALA 346 H -0.21 0.62 0.36 -0.55 8.40 8.62 3n2aA1 ALA 346 HA -0.13 0.28 1.03 -0.75 4.34 4.76 3n2aA1 ALA 346 HB3 -0.66 -0.02 -0.01 -0.04 1.41 0.68 3n2aA1 VAL 347 H 0.00 0.74 0.35 -0.55 8.24 8.79 3n2aA1 VAL 347 HA 0.19 0.26 0.89 -0.75 4.13 4.71 3n2aA1 VAL 347 HB 0.05 -0.04 0.15 -0.04 2.12 2.24 3n2aA1 VAL 347 HG13 0.10 -0.03 -0.14 -0.04 0.97 0.85 3n2aA1 VAL 347 HG23 -0.06 0.01 -0.19 -0.04 0.95 0.67 3n2aA1 VAL 348 H 0.25 0.64 0.31 -0.55 8.24 8.89 3n2aA1 VAL 348 HA 0.16 0.36 1.08 -0.75 4.13 4.98 3n2aA1 VAL 348 HB 0.44 -0.00 -0.28 -0.04 2.12 2.24 3n2aA1 VAL 348 HG13 0.41 0.01 -0.08 -0.04 0.97 1.27 3n2aA1 VAL 348 HG23 0.21 -0.02 -0.20 -0.04 0.95 0.90 3n2aA1 GLY 349 H 0.11 0.49 0.36 -0.55 8.43 8.85 3n2aA1 GLY 349 HA2 0.07 0.23 0.36 -0.51 4.01 4.16 3n2aA1 GLY 349 HA3 0.06 -0.03 0.32 -0.51 4.01 3.85 3n2aA1 MET 350 H 0.03 0.31 0.13 -0.55 8.47 8.39 3n2aA1 MET 350 HA 0.04 0.17 0.67 -0.75 4.52 4.64 3n2aA1 MET 350 HB2 0.01 -0.02 -0.07 -0.04 2.15 2.03 3n2aA1 MET 350 HB3 0.01 0.04 0.12 -0.04 2.03 2.16 3n2aA1 MET 350 HG2 0.08 0.19 0.08 -0.04 2.63 2.93 3n2aA1 MET 350 HG3 0.07 -0.09 -0.44 -0.04 2.56 2.06 3n2aA1 MET 350 HE3 0.04 0.03 -0.08 -0.04 2.10 2.06 3n2aA1 LEU 351 H -0.01 0.18 0.19 -0.55 8.37 8.19 3n2aA1 LEU 351 HA -0.05 0.14 0.94 -0.75 4.35 4.63 3n2aA1 LEU 351 HB2 -0.06 -0.02 0.16 -0.04 1.64 1.68 3n2aA1 LEU 351 HB3 -0.06 0.07 0.13 -0.04 1.64 1.75 3n2aA1 LEU 351 HG 0.00 -0.09 0.05 -0.04 1.64 1.57 3n2aA1 LEU 351 HD13 0.02 0.01 0.04 -0.04 0.93 0.96 3n2aA1 LEU 351 HD23 -0.13 -0.00 -0.17 -0.04 0.89 0.55 3n2aA1 SER 352 H -0.06 0.90 0.35 -0.55 8.46 9.10 3n2aA1 SER 352 HA -0.06 0.05 0.30 -0.75 4.49 4.02 3n2aA1 SER 352 HB2 -0.05 -0.01 0.06 -0.04 3.95 3.91 3n2aA1 SER 352 HB3 -0.04 0.04 -0.13 -0.04 3.93 3.76 3n2aA1 ASP 353 H -0.13 0.09 -0.10 -0.55 8.40 7.71 3n2aA1 ASP 353 HA -0.31 0.19 0.78 -0.75 4.63 4.53 3n2aA1 ASP 353 HB2 -0.55 0.01 0.21 -0.04 2.71 2.34 3n2aA1 ASP 353 HB3 -0.13 0.04 0.12 -0.04 2.70 2.69 3n2aA1 LYS 354 H -0.18 0.33 -0.40 -0.55 8.42 7.62 3n2aA1 LYS 354 HA -0.24 0.08 0.74 -0.75 4.32 4.15 3n2aA1 LYS 354 HB2 -0.06 0.17 0.05 -0.04 1.87 1.99 3n2aA1 LYS 354 HB3 -0.02 0.05 0.06 -0.04 1.79 1.84 3n2aA1 LYS 354 HG2 -0.09 -0.13 0.01 -0.04 1.46 1.20 3n2aA1 LYS 354 HG3 -0.01 0.00 0.15 -0.04 1.46 1.56 3n2aA1 LYS 354 HD2 0.06 0.05 0.02 -0.04 1.69 1.78 3n2aA1 LYS 354 HD3 -0.12 0.03 -0.08 -0.04 1.68 1.47 3n2aA1 LYS 354 HE2 -0.11 -0.09 0.04 -0.04 2.99 2.79 3n2aA1 LYS 354 HE3 -0.30 -0.03 0.09 -0.04 2.99 2.71 3n2aA1 ASP 355 H -0.07 0.16 -0.00 -0.55 8.40 7.94 3n2aA1 ASP 355 HA -0.10 0.15 0.63 -0.75 4.63 4.55 3n2aA1 ASP 355 HB2 -0.04 0.13 -0.01 -0.04 2.71 2.75 3n2aA1 ASP 355 HB3 -0.02 -0.03 0.18 -0.04 2.70 2.80 3n2aA1 ILE 356 H -0.12 0.52 0.10 -0.55 8.25 8.21 3n2aA1 ILE 356 HA -0.09 0.04 0.27 -0.75 4.18 3.64 3n2aA1 ILE 356 HB -0.16 0.02 0.11 -0.04 1.89 1.82 3n2aA1 ILE 356 HG12 -0.05 -0.07 -0.11 -0.04 1.49 1.23 3n2aA1 ILE 356 HG13 -0.08 0.15 -0.04 -0.04 1.21 1.19 3n2aA1 ILE 356 HG23 -0.14 0.02 -0.16 -0.04 0.93 0.61 3n2aA1 ILE 356 HD13 -0.02 0.01 -0.13 -0.04 0.88 0.69 3n2aA1 ALA 357 H -0.28 0.11 -0.05 -0.55 8.40 7.63 3n2aA1 ALA 357 HA -0.70 0.17 0.30 -0.75 4.34 3.36 3n2aA1 ALA 357 HB3 -0.17 0.02 0.06 -0.04 1.41 1.28 3n2aA1 GLY 358 H -0.10 0.03 -0.26 -0.55 8.43 7.55 3n2aA1 GLY 358 HA2 -0.03 0.13 0.37 -0.51 4.01 3.97 3n2aA1 GLY 358 HA3 -0.02 -0.00 0.27 -0.51 4.01 3.75 3n2aA1 THR 359 H -0.05 0.44 -0.26 -0.55 8.28 7.86 3n2aA1 THR 359 HA 0.04 -0.06 0.26 -0.75 4.39 3.88 3n2aA1 THR 359 HB -0.00 0.12 0.05 -0.04 4.32 4.44 3n2aA1 THR 359 HG23 0.09 -0.00 -0.24 -0.04 1.22 1.02 3n2aA1 LEU 360 H -0.07 0.62 -0.07 -0.55 8.37 8.29 3n2aA1 LEU 360 HA 0.09 -0.01 0.35 -0.75 4.35 4.03 3n2aA1 LEU 360 HB2 -0.19 0.11 0.05 -0.04 1.64 1.57 3n2aA1 LEU 360 HB3 -0.35 0.05 -0.08 -0.04 1.64 1.21 3n2aA1 LEU 360 HG -0.13 0.09 0.04 -0.04 1.64 1.60 3n2aA1 LEU 360 HD13 -0.20 -0.02 -0.07 -0.04 0.93 0.60 3n2aA1 LEU 360 HD23 -0.17 -0.03 -0.13 -0.04 0.89 0.52 3n2aA1 ALA 361 H -0.04 0.42 -0.22 -0.55 8.40 8.02 3n2aA1 ALA 361 HA 0.02 0.11 0.43 -0.75 4.34 4.15 3n2aA1 ALA 361 HB3 0.00 0.01 0.08 -0.04 1.41 1.46 3n2aA1 CYS 362 H 0.05 0.38 -0.23 -0.55 8.50 8.15 3n2aA1 CYS 362 HA 0.05 0.07 0.37 -0.75 4.58 4.31 3n2aA1 CYS 362 HB2 0.04 -0.00 0.14 -0.04 2.97 3.11 3n2aA1 CYS 362 HB3 0.07 0.05 0.16 -0.04 2.97 3.20 3n2aA1 LEU 363 H 0.15 0.51 -0.06 -0.55 8.37 8.42 3n2aA1 LEU 363 HA 0.12 0.01 0.31 -0.75 4.35 4.04 3n2aA1 LEU 363 HB2 0.53 0.09 0.06 -0.04 1.64 2.28 3n2aA1 LEU 363 HB3 0.24 -0.04 -0.01 -0.04 1.64 1.79 3n2aA1 LEU 363 HG 0.17 0.13 0.04 -0.04 1.64 1.93 3n2aA1 LEU 363 HD13 0.28 -0.03 -0.16 -0.04 0.93 0.98 3n2aA1 LEU 363 HD23 0.09 -0.01 -0.03 -0.04 0.89 0.89 3n2aA1 SER 364 H 0.27 0.49 -0.46 -0.55 8.46 8.21 3n2aA1 SER 364 HA 0.49 -0.01 0.30 -0.75 4.49 4.52 3n2aA1 SER 364 HB2 0.15 0.11 0.12 -0.04 3.95 4.29 3n2aA1 SER 364 HB3 0.22 -0.04 0.10 -0.04 3.93 4.16 3n2aA1 GLU 365 H 0.11 0.44 -0.52 -0.55 8.60 8.09 3n2aA1 GLU 365 HA 0.06 0.04 0.55 -0.75 4.29 4.19 3n2aA1 GLU 365 HB2 0.04 0.07 0.08 -0.04 2.09 2.24 3n2aA1 GLU 365 HB3 0.03 -0.06 0.06 -0.04 1.99 1.99 3n2aA1 GLU 365 HG2 0.04 -0.05 0.05 -0.04 2.34 2.34 3n2aA1 GLU 365 HG3 0.06 0.15 0.12 -0.04 2.34 2.63 3n2aA1 ARG 366 H 0.06 0.38 -0.11 -0.55 8.46 8.24 3n2aA1 ARG 366 HA 0.01 0.24 0.97 -0.75 4.34 4.80 3n2aA1 ARG 366 HB2 -0.00 -0.04 -0.08 -0.04 1.90 1.73 3n2aA1 ARG 366 HB3 -0.01 -0.05 0.02 -0.04 1.80 1.71 3n2aA1 ARG 366 HG2 -0.02 -0.04 -0.07 -0.04 1.67 1.50 3n2aA1 ARG 366 HG3 -0.03 -0.05 -0.11 -0.04 1.67 1.44 3n2aA1 ARG 366 HD2 -0.00 0.09 0.15 -0.04 3.22 3.42 3n2aA1 ARG 366 HD3 -0.01 -0.02 0.00 -0.04 3.22 3.16 3n2aA1 VAL 367 H -0.00 0.35 0.14 -0.55 8.24 8.18 3n2aA1 VAL 367 HA -0.20 -0.00 0.44 -0.75 4.13 3.61 3n2aA1 VAL 367 HB -0.31 0.01 -0.07 -0.04 2.12 1.71 3n2aA1 VAL 367 HG13 -1.38 -0.03 -0.25 -0.04 0.97 -0.72 3n2aA1 VAL 367 HG23 -0.46 0.01 -0.08 -0.04 0.95 0.37 3n2aA1 ASP 368 H -0.14 0.56 0.42 -0.55 8.40 8.69 3n2aA1 ASP 368 HA 0.00 0.17 0.77 -0.75 4.63 4.82 3n2aA1 ASP 368 HB2 -0.03 0.01 0.19 -0.04 2.71 2.83 3n2aA1 ASP 368 HB3 -0.00 -0.04 0.03 -0.04 2.70 2.65 3n2aA1 GLU 369 H -0.15 0.44 0.35 -0.55 8.60 8.69 3n2aA1 GLU 369 HA 0.04 0.20 0.93 -0.75 4.29 4.70 3n2aA1 GLU 369 HB2 0.15 -0.06 0.03 -0.04 2.09 2.17 3n2aA1 GLU 369 HB3 0.00 -0.01 -0.04 -0.04 1.99 1.91 3n2aA1 GLU 369 HG2 0.02 -0.07 -0.46 -0.04 2.34 1.79 3n2aA1 GLU 369 HG3 0.06 0.00 -0.14 -0.04 2.34 2.22 3n2aA1 TRP 370 H 0.16 0.22 0.17 -0.55 7.97 7.96 3n2aA1 TRP 370 HA 0.15 0.19 0.97 -0.75 4.62 5.18 3n2aA1 TRP 370 HB2 0.00 0.10 0.24 -0.04 3.23 3.53 3n2aA1 TRP 370 HB3 0.05 -0.05 -0.06 -0.04 3.23 3.13 3n2aA1 TRP 370 HD1 0.02 0.14 -0.12 -0.04 7.22 7.23 3n2aA1 TRP 370 HE1 0.03 0.11 -0.11 -0.04 10.20 10.19 3n2aA1 TRP 370 HE3 0.10 -0.00 -0.11 -0.04 7.59 7.53 3n2aA1 TRP 370 HZ2 0.04 0.04 -0.24 -0.04 7.44 7.24 3n2aA1 TRP 370 HZ3 0.07 -0.08 -0.17 -0.04 7.13 6.91 3n2aA1 TRP 370 HH2 0.04 -0.08 -0.12 -0.04 7.19 6.99 3n2aA1 TYR 371 H 0.51 0.67 0.30 -0.55 8.29 9.22 3n2aA1 TYR 371 HA 0.49 0.12 0.87 -0.75 4.56 5.29 3n2aA1 TYR 371 HB2 0.07 0.00 0.19 -0.04 3.06 3.28 3n2aA1 TYR 371 HB3 -0.07 -0.07 0.03 -0.04 2.98 2.82 3n2aA1 TYR 371 HD2 -0.15 0.05 -0.15 -0.04 7.15 6.87 3n2aA1 TYR 371 HE2 0.00 0.01 -0.25 -0.04 6.85 6.58 3n2aA1 CYS 372 H 0.35 0.71 0.29 -0.55 8.50 9.30 3n2aA1 CYS 372 HA 0.25 0.17 0.82 -0.75 4.58 5.08 3n2aA1 CYS 372 HB2 0.10 -0.01 0.13 -0.04 2.97 3.16 3n2aA1 CYS 372 HB3 0.09 -0.04 0.06 -0.04 2.97 3.05 3n2aA1 ALA 373 H 0.14 0.56 0.38 -0.55 8.40 8.93 3n2aA1 ALA 373 HA 0.13 0.21 0.87 -0.75 4.34 4.79 3n2aA1 ALA 373 HB3 0.10 -0.03 -0.33 -0.04 1.41 1.10 3n2aA1 PRO 374 HA 0.01 0.28 0.66 -0.51 4.44 4.88 3n2aA1 PRO 374 HB2 -0.01 0.16 0.01 -0.04 2.28 2.39 3n2aA1 PRO 374 HB3 0.00 -0.23 0.21 -0.04 2.02 1.95 3n2aA1 PRO 374 HG2 -0.01 0.00 0.05 -0.04 2.03 2.04 3n2aA1 PRO 374 HG3 0.01 0.10 0.11 -0.04 2.03 2.20 3n2aA1 PRO 374 HD2 0.04 -0.07 -0.15 -0.04 3.68 3.47 3n2aA1 PRO 374 HD3 0.05 0.25 0.19 -0.04 3.65 4.10 3n2aA1 LEU 375 H -0.01 0.56 0.26 -0.55 8.37 8.63 3n2aA1 LEU 375 HA -0.01 0.09 0.76 -0.75 4.35 4.43 3n2aA1 LEU 375 HB2 -0.05 0.01 0.09 -0.04 1.64 1.65 3n2aA1 LEU 375 HB3 -0.09 -0.02 -0.00 -0.04 1.64 1.49 3n2aA1 LEU 375 HG 0.02 0.01 -0.20 -0.04 1.64 1.43 3n2aA1 LEU 375 HD13 -0.00 -0.01 -0.41 -0.04 0.93 0.48 3n2aA1 LEU 375 HD23 0.08 0.02 -0.09 -0.04 0.89 0.87 3n2aA1 GLU 376 H -0.01 0.02 0.09 -0.55 8.60 8.15 3n2aA1 GLU 376 HA -0.03 0.17 0.28 -0.75 4.29 3.96 3n2aA1 GLU 376 HB2 -0.02 -0.02 0.08 -0.04 2.09 2.09 3n2aA1 GLU 376 HB3 -0.01 -0.05 0.18 -0.04 1.99 2.06 3n2aA1 GLU 376 HG2 0.01 0.07 0.00 -0.04 2.34 2.38 3n2aA1 GLU 376 HG3 0.03 -0.07 0.02 -0.04 2.34 2.27 3n2aA1 GLY 377 H -0.03 0.10 0.15 -0.55 8.43 8.10 3n2aA1 GLY 377 HA2 -0.04 0.08 0.38 -0.51 4.01 3.92 3n2aA1 GLY 377 HA3 -0.08 0.02 0.38 -0.51 4.01 3.83 3n2aA1 PRO 378 HA -0.03 0.18 0.60 -0.51 4.44 4.69 3n2aA1 PRO 378 HB2 -0.02 0.04 0.03 -0.04 2.28 2.29 3n2aA1 PRO 378 HB3 -0.02 0.05 0.13 -0.04 2.02 2.14 3n2aA1 PRO 378 HG2 -0.03 0.01 0.10 -0.04 2.03 2.07 3n2aA1 PRO 378 HG3 -0.02 0.09 0.10 -0.04 2.03 2.16 3n2aA1 PRO 378 HD2 -0.05 0.07 0.26 -0.04 3.68 3.92 3n2aA1 PRO 378 HD3 -0.03 0.14 0.21 -0.04 3.65 3.93 3n2aA1 ARG 379 H -0.06 0.09 -0.07 -0.55 8.46 7.86 3n2aA1 ARG 379 HA -0.04 0.15 0.58 -0.75 4.34 4.28 3n2aA1 GLY 380 H -0.07 0.30 -0.38 -0.55 8.43 7.73 3n2aA1 GLY 380 HA2 -0.07 -0.12 0.49 -0.51 4.01 3.80 3n2aA1 GLY 380 HA3 -0.07 0.27 0.12 -0.51 4.01 3.82 3n2aA1 ALA 381 H -0.03 0.47 0.44 -0.55 8.40 8.73 3n2aA1 ALA 381 HA -0.02 0.10 0.80 -0.75 4.34 4.46 3n2aA1 ALA 381 HB3 -0.01 -0.01 0.01 -0.04 1.41 1.36 3n2aA1 SER 382 H -0.01 0.09 0.18 -0.55 8.46 8.17 3n2aA1 SER 382 HA -0.01 0.18 0.67 -0.75 4.49 4.58 3n2aA1 SER 382 HB2 -0.01 -0.02 0.15 -0.04 3.95 4.03 3n2aA1 SER 382 HB3 -0.01 0.17 0.14 -0.04 3.93 4.18 3n2aA1 ALA 383 H 0.01 0.23 0.06 -0.55 8.40 8.16 3n2aA1 ALA 383 HA 0.03 0.14 0.24 -0.75 4.34 4.00 3n2aA1 ALA 383 HB3 0.03 0.04 -0.04 -0.04 1.41 1.40 3n2aA1 GLY 384 H -0.02 0.09 -0.18 -0.55 8.43 7.78 3n2aA1 GLY 384 HA2 -0.05 0.13 0.33 -0.51 4.01 3.91 3n2aA1 GLY 384 HA3 -0.04 0.09 0.20 -0.51 4.01 3.76 3n2aA1 GLN 385 H -0.02 0.02 -0.26 -0.55 8.47 7.67 3n2aA1 GLN 385 HA -0.04 0.10 0.42 -0.75 4.36 4.09 3n2aA1 GLN 385 HB2 -0.00 0.10 0.06 -0.04 2.15 2.27 3n2aA1 GLN 385 HB3 0.02 0.03 0.00 -0.04 2.02 2.03 3n2aA1 GLN 385 HG2 -0.01 0.08 0.06 -0.04 2.40 2.48 3n2aA1 GLN 385 HG3 -0.02 -0.08 0.08 -0.04 2.39 2.33 3n2aA1 GLN 385 HE21 -0.02 0.06 0.07 -0.04 6.97 7.03 3n2aA1 GLN 385 HE22 -0.01 0.04 0.06 -0.04 7.69 7.73 3n2aA1 LEU 386 H -0.00 0.29 -0.46 -0.55 8.37 7.65 3n2aA1 LEU 386 HA 0.06 0.07 0.62 -0.75 4.35 4.35 3n2aA1 LEU 386 HB2 0.00 0.11 0.07 -0.04 1.64 1.78 3n2aA1 LEU 386 HB3 -0.04 -0.02 -0.07 -0.04 1.64 1.46 3n2aA1 LEU 386 HG 0.02 0.18 -0.07 -0.04 1.64 1.73 3n2aA1 LEU 386 HD13 0.07 -0.06 -0.10 -0.04 0.93 0.80 3n2aA1 LEU 386 HD23 0.01 -0.03 -0.17 -0.04 0.89 0.66 3n2aA1 ALA 387 H -0.05 0.58 0.02 -0.55 8.40 8.41 3n2aA1 ALA 387 HA -0.13 0.03 0.21 -0.75 4.34 3.69 3n2aA1 ALA 387 HB3 -0.06 0.00 -0.04 -0.04 1.41 1.27 3n2aA1 GLU 388 H -0.14 0.41 -0.41 -0.55 8.60 7.92 3n2aA1 GLU 388 HA -0.16 0.09 0.38 -0.75 4.29 3.85 3n2aA1 GLU 388 HB2 -0.23 -0.04 0.06 -0.04 2.09 1.84 3n2aA1 GLU 388 HB3 -0.17 0.03 0.04 -0.04 1.99 1.86 3n2aA1 GLU 388 HG2 -0.36 0.18 -0.12 -0.04 2.34 2.00 3n2aA1 GLU 388 HG3 -0.90 -0.03 -0.30 -0.04 2.34 1.07 3n2aA1 HIS 389 H -0.15 0.44 -0.53 -0.55 8.41 7.63 3n2aA1 HIS 389 HA -0.10 0.13 0.73 -0.75 4.63 4.64 3n2aA1 HIS 389 HB2 -0.19 0.13 -0.02 -0.04 3.26 3.14 3n2aA1 HIS 389 HB3 -0.13 -0.07 0.08 -0.04 3.20 3.04 3n2aA1 HIS 389 HD2 -0.06 0.02 -0.01 -0.04 6.97 6.87 3n2aA1 HIS 389 HE1 -0.06 -0.04 0.00 -0.04 7.75 7.61 3n2aA1 LEU 390 H -0.15 0.56 -0.37 -0.55 8.37 7.86 3n2aA1 LEU 390 HA -0.22 0.11 0.81 -0.75 4.35 4.30 3n2aA1 LEU 390 HB2 -0.27 -0.01 -0.04 -0.04 1.64 1.28 3n2aA1 LEU 390 HB3 -0.46 0.09 -0.13 -0.04 1.64 1.11 3n2aA1 LEU 390 HG -0.44 0.00 -0.37 -0.04 1.64 0.79 3n2aA1 LEU 390 HD13 -0.76 -0.05 -0.23 -0.04 0.93 -0.15 3n2aA1 LEU 390 HD23 -1.36 0.03 -0.16 -0.04 0.89 -0.65 3n2aA1 VAL 391 H -0.06 0.17 0.08 -0.55 8.24 7.88 3n2aA1 VAL 391 HA -0.03 0.03 0.33 -0.75 4.13 3.70 3n2aA1 SER 392 H 0.01 0.16 -0.21 -0.55 8.46 7.88 3n2aA1 SER 392 HA -0.01 0.15 0.58 -0.75 4.49 4.45 3n2aA1 SER 392 HB2 0.01 -0.00 0.09 -0.04 3.95 4.01 3n2aA1 SER 392 HB3 0.02 -0.01 -0.16 -0.04 3.93 3.75 3n2aA1 ALA 393 H -0.01 0.38 0.19 -0.55 8.40 8.41 3n2aA1 ALA 393 HA 0.13 0.07 0.64 -0.75 4.34 4.42 3n2aA1 ALA 393 HB3 -0.01 0.02 -0.14 -0.04 1.41 1.24 3n2aA1 ARG 394 H -0.00 0.60 0.33 -0.55 8.46 8.84 3n2aA1 ARG 394 HA -0.15 0.17 0.82 -0.75 4.34 4.44 3n2aA1 ARG 394 HB2 -0.09 0.04 0.17 -0.04 1.90 1.98 3n2aA1 ARG 394 HB3 -0.53 0.02 0.08 -0.04 1.80 1.33 3n2aA1 ARG 394 HG2 -0.14 0.02 0.11 -0.04 1.67 1.62 3n2aA1 ARG 394 HG3 -0.10 -0.01 -0.09 -0.04 1.67 1.43 3n2aA1 ARG 394 HD2 -0.06 -0.02 0.01 -0.04 3.22 3.11 3n2aA1 ARG 394 HD3 -0.05 0.01 -0.00 -0.04 3.22 3.14 3n2aA1 GLN 395 H -0.28 0.20 0.14 -0.55 8.47 7.98 3n2aA1 GLN 395 HA -0.01 0.23 0.97 -0.75 4.36 4.79 3n2aA1 GLN 395 HB2 -0.13 0.01 0.04 -0.04 2.15 2.03 3n2aA1 GLN 395 HB3 -0.05 -0.04 -0.02 -0.04 2.02 1.87 3n2aA1 GLN 395 HG2 -0.03 0.03 -0.23 -0.04 2.40 2.13 3n2aA1 GLN 395 HG3 -0.08 0.03 -0.27 -0.04 2.39 2.03 3n2aA1 GLN 395 HE21 -0.04 -0.02 -0.09 -0.04 6.97 6.78 3n2aA1 GLN 395 HE22 -0.03 -0.01 -0.13 -0.04 7.69 7.47 3n2aA1 PHE 396 H 0.18 0.63 0.35 -0.55 8.34 8.95 3n2aA1 PHE 396 HA 0.03 0.18 0.84 -0.75 4.62 4.91 3n2aA1 PHE 396 HB2 0.07 0.07 -0.01 -0.04 3.15 3.24 3n2aA1 PHE 396 HB3 0.05 -0.17 0.05 -0.04 3.06 2.96 3n2aA1 PHE 396 HD2 0.09 0.04 -0.15 -0.04 7.28 7.22 3n2aA1 PHE 396 HE2 0.06 0.03 -0.04 -0.04 7.38 7.39 3n2aA1 PHE 396 HZ 0.08 0.05 -0.07 -0.04 7.32 7.34 3n2aA1 SER 397 H 0.18 0.15 0.17 -0.55 8.46 8.41 3n2aA1 SER 397 HA 0.05 0.10 0.42 -0.75 4.49 4.30 3n2aA1 SER 397 HB2 0.04 0.03 0.08 -0.04 3.95 4.05 3n2aA1 SER 397 HB3 0.05 0.05 0.12 -0.04 3.93 4.11 3n2aA1 ASP 398 H 0.11 0.11 -0.03 -0.55 8.40 8.04 3n2aA1 ASP 398 HA -0.02 0.26 0.45 -0.75 4.63 4.57 3n2aA1 ASP 398 HB2 -0.13 -0.07 0.17 -0.04 2.71 2.64 3n2aA1 ASP 398 HB3 -0.03 0.25 -0.01 -0.04 2.70 2.87 3n2aA1 VAL 399 H -0.21 0.26 0.12 -0.55 8.24 7.86 3n2aA1 VAL 399 HA 0.02 0.12 0.26 -0.75 4.13 3.77 3n2aA1 VAL 399 HB -0.27 -0.02 0.11 -0.04 2.12 1.90 3n2aA1 VAL 399 HG13 0.02 0.05 -0.17 -0.04 0.97 0.84 3n2aA1 VAL 399 HG23 -0.02 0.05 -0.06 -0.04 0.95 0.88 3n2aA1 GLU 400 H -0.05 0.11 -0.14 -0.55 8.60 7.98 3n2aA1 GLU 400 HA 0.26 0.11 0.30 -0.75 4.29 4.21 3n2aA1 GLU 400 HB2 0.07 0.03 0.06 -0.04 2.09 2.21 3n2aA1 GLU 400 HB3 0.07 -0.02 0.01 -0.04 1.99 2.01 3n2aA1 GLU 400 HG2 0.22 -0.01 -0.10 -0.04 2.34 2.41 3n2aA1 GLU 400 HG3 0.30 0.04 0.03 -0.04 2.34 2.67 3n2aA1 THR 401 H 0.04 0.05 -0.36 -0.55 8.28 7.46 3n2aA1 THR 401 HA -0.00 0.11 0.31 -0.75 4.39 4.05 3n2aA1 THR 401 HB 0.11 -0.09 0.12 -0.04 4.32 4.43 3n2aA1 THR 401 HG23 0.14 0.03 -0.01 -0.04 1.22 1.33 3n2aA1 ALA 402 H -0.04 0.43 -0.14 -0.55 8.40 8.10 3n2aA1 ALA 402 HA -1.36 0.04 0.31 -0.75 4.34 2.57 3n2aA1 ALA 402 HB3 -0.01 0.02 -0.08 -0.04 1.41 1.29 3n2aA1 TRP 403 H 0.11 0.63 -0.15 -0.55 7.97 8.01 3n2aA1 TRP 403 HA -0.24 0.03 0.34 -0.75 4.62 4.00 3n2aA1 TRP 403 HB2 -0.10 -0.05 0.02 -0.04 3.23 3.06 3n2aA1 TRP 403 HB3 -0.10 0.08 0.10 -0.04 3.23 3.27 3n2aA1 TRP 403 HD1 -0.13 -0.02 -0.07 -0.04 7.22 6.96 3n2aA1 TRP 403 HE1 -0.09 0.05 -0.11 -0.04 10.20 10.01 3n2aA1 TRP 403 HE3 -0.06 -0.01 0.02 -0.04 7.59 7.50 3n2aA1 TRP 403 HZ2 -0.05 0.06 -0.10 -0.04 7.44 7.31 3n2aA1 TRP 403 HZ3 -0.03 0.01 -0.07 -0.04 7.13 6.99 3n2aA1 TRP 403 HH2 -0.03 0.08 -0.11 -0.04 7.19 7.09 3n2aA1 ARG 404 H -0.16 0.64 -0.09 -0.55 8.46 8.31 3n2aA1 ARG 404 HA -0.96 0.00 0.34 -0.75 4.34 2.97 3n2aA1 ARG 404 HB2 -0.18 0.00 0.10 -0.04 1.90 1.78 3n2aA1 ARG 404 HB3 -0.26 0.00 -0.01 -0.04 1.80 1.49 3n2aA1 ARG 404 HG2 -0.13 0.00 0.04 -0.04 1.67 1.53 3n2aA1 ARG 404 HG3 -0.09 0.00 -0.04 -0.04 1.67 1.50 3n2aA1 ARG 404 HD2 -1.23 -0.01 -0.04 -0.04 3.22 1.90 3n2aA1 ARG 404 HD3 -0.29 0.01 -0.04 -0.04 3.22 2.86 3n2aA1 GLN 405 H -0.33 0.43 -0.35 -0.55 8.47 7.67 3n2aA1 GLN 405 HA -0.11 0.06 0.44 -0.75 4.36 4.00 3n2aA1 GLN 405 HB2 -0.11 -0.00 0.08 -0.04 2.15 2.08 3n2aA1 GLN 405 HB3 -0.34 0.10 0.12 -0.04 2.02 1.86 3n2aA1 GLN 405 HG2 0.46 -0.03 -0.05 -0.04 2.40 2.74 3n2aA1 GLN 405 HG3 0.28 0.01 -0.17 -0.04 2.39 2.47 3n2aA1 GLN 405 HE21 0.06 0.02 -0.03 -0.04 6.97 6.98 3n2aA1 GLN 405 HE22 0.11 0.01 -0.03 -0.04 7.69 7.73 3n2aA1 ALA 406 H -0.50 0.50 -0.08 -0.55 8.40 7.76 3n2aA1 ALA 406 HA -0.65 0.01 0.29 -0.75 4.34 3.24 3n2aA1 ALA 406 HB3 -0.86 0.01 0.01 -0.04 1.41 0.53 3n2aA1 MET 407 H -0.51 0.48 -0.22 -0.55 8.47 7.68 3n2aA1 MET 407 HA -0.23 0.05 0.31 -0.75 4.52 3.90 3n2aA1 MET 407 HB2 -0.59 0.02 0.06 -0.04 2.15 1.61 3n2aA1 MET 407 HB3 -0.32 0.03 -0.03 -0.04 2.03 1.67 3n2aA1 MET 407 HG2 -1.14 0.17 -0.05 -0.04 2.63 1.56 3n2aA1 MET 407 HG3 -0.73 -0.04 -0.09 -0.04 2.56 1.66 3n2aA1 MET 407 HE3 -0.02 0.03 -0.11 -0.04 2.10 1.96 3n2aA1 GLN 408 H -0.24 0.38 -0.25 -0.55 8.47 7.81 3n2aA1 GLN 408 HA -0.11 0.03 0.44 -0.75 4.36 3.97 3n2aA1 GLN 408 HB2 -0.13 0.02 0.14 -0.04 2.15 2.14 3n2aA1 GLN 408 HB3 -0.07 0.06 0.14 -0.04 2.02 2.11 3n2aA1 GLN 408 HG2 -0.03 -0.01 -0.11 -0.04 2.40 2.21 3n2aA1 GLN 408 HG3 -0.06 0.01 0.07 -0.04 2.39 2.37 3n2aA1 GLN 408 HE21 -0.02 -0.05 -0.02 -0.04 6.97 6.84 3n2aA1 GLN 408 HE22 -0.02 0.01 -0.01 -0.04 7.69 7.62 3n2aA1 ASP 409 H -0.08 0.48 -0.22 -0.55 8.40 8.04 3n2aA1 ASP 409 HA 0.01 -0.00 0.41 -0.75 4.63 4.29 3n2aA1 ASP 409 HB2 0.04 0.09 0.06 -0.04 2.71 2.87 3n2aA1 ASP 409 HB3 0.09 -0.10 -0.04 -0.04 2.70 2.61 3n2aA1 ALA 410 H -0.08 0.31 -0.40 -0.55 8.40 7.67 3n2aA1 ALA 410 HA -0.03 -0.13 0.14 -0.75 4.34 3.58 3n2aA1 ALA 410 HB3 -0.07 0.03 -0.01 -0.04 1.41 1.32 3n2aA1 ASP 411 H -0.01 0.01 0.19 -0.55 8.40 8.04 3n2aA1 ASP 411 HA -0.02 0.20 0.74 -0.75 4.63 4.80 3n2aA1 ASP 411 HB2 -0.01 -0.07 0.10 -0.04 2.71 2.69 3n2aA1 ASP 411 HB3 -0.01 -0.09 0.15 -0.04 2.70 2.71 3n2aA1 THR 412 H -0.01 0.15 0.12 -0.55 8.28 7.99 3n2aA1 THR 412 HA -0.02 0.17 0.00 -0.75 4.39 3.79 3n2aA1 THR 412 HB -0.01 0.01 0.05 -0.04 4.32 4.33 3n2aA1 THR 412 HG23 -0.01 0.05 0.05 -0.04 1.22 1.26 3n2aA1 GLN 413 H -0.01 0.01 -0.28 -0.55 8.47 7.64 3n2aA1 GLN 413 HA -0.01 0.13 0.58 -0.75 4.36 4.31 3n2aA1 GLN 413 HB2 -0.01 -0.03 0.06 -0.04 2.15 2.13 3n2aA1 GLN 413 HB3 -0.00 0.10 0.17 -0.04 2.02 2.24 3n2aA1 GLN 413 HG2 -0.00 0.04 0.01 -0.04 2.40 2.40 3n2aA1 GLN 413 HG3 -0.00 -0.13 -0.01 -0.04 2.39 2.20 3n2aA1 GLN 413 HE21 -0.00 -0.00 0.01 -0.04 6.97 6.94 3n2aA1 GLN 413 HE22 -0.00 -0.01 0.00 -0.04 7.69 7.63 3n2aA1 ASP 414 H -0.02 0.34 -0.41 -0.55 8.40 7.76 3n2aA1 ASP 414 HA -0.02 0.07 0.47 -0.75 4.63 4.40 3n2aA1 ASP 414 HB2 -0.03 0.14 0.07 -0.04 2.71 2.85 3n2aA1 ASP 414 HB3 -0.03 0.08 0.05 -0.04 2.70 2.76 3n2aA1 VAL 415 H -0.03 0.60 0.28 -0.55 8.24 8.54 3n2aA1 VAL 415 HA -0.04 0.23 0.89 -0.75 4.13 4.46 3n2aA1 VAL 415 HB -0.03 -0.07 0.08 -0.04 2.12 2.06 3n2aA1 VAL 415 HG13 -0.05 -0.03 -0.25 -0.04 0.97 0.60 3n2aA1 VAL 415 HG23 -0.01 0.03 -0.12 -0.04 0.95 0.81 3n2aA1 VAL 416 H -0.05 0.86 0.25 -0.55 8.24 8.76 3n2aA1 VAL 416 HA -0.09 0.25 1.05 -0.75 4.13 4.58 3n2aA1 VAL 416 HB -0.01 -0.03 0.12 -0.04 2.12 2.16 3n2aA1 VAL 416 HG13 -0.05 -0.03 -0.15 -0.04 0.97 0.70 3n2aA1 VAL 416 HG23 -0.12 0.01 -0.23 -0.04 0.95 0.57 3n2aA1 ILE 417 H -0.08 0.71 0.36 -0.55 8.25 8.69 3n2aA1 ILE 417 HA -0.08 0.24 1.05 -0.75 4.18 4.64 3n2aA1 ILE 417 HB -0.07 0.05 -0.12 -0.04 1.89 1.72 3n2aA1 ILE 417 HG12 -0.00 -0.05 -0.17 -0.04 1.49 1.24 3n2aA1 ILE 417 HG13 -0.02 -0.04 -0.46 -0.04 1.21 0.66 3n2aA1 ILE 417 HG23 -0.10 0.00 -0.04 -0.04 0.93 0.75 3n2aA1 ILE 417 HD13 -0.06 0.02 -0.18 -0.04 0.88 0.62 3n2aA1 VAL 418 H -0.05 0.81 0.39 -0.55 8.24 8.83 3n2aA1 VAL 418 HA 0.01 0.25 1.03 -0.75 4.13 4.66 3n2aA1 VAL 418 HB -0.09 -0.05 0.23 -0.04 2.12 2.17 3n2aA1 VAL 418 HG13 -0.06 -0.03 -0.18 -0.04 0.97 0.66 3n2aA1 VAL 418 HG23 -0.07 0.01 -0.09 -0.04 0.95 0.76 3n2aA1 CYS 419 H 0.06 0.72 0.43 -0.55 8.50 9.17 3n2aA1 CYS 419 HA 0.06 0.31 0.91 -0.75 4.58 5.11 3n2aA1 CYS 419 HB2 0.09 -0.12 0.12 -0.04 2.97 3.03 3n2aA1 CYS 419 HB3 0.06 0.03 -0.27 -0.04 2.97 2.74 3n2aA1 GLY 420 H 0.11 0.34 0.12 -0.55 8.43 8.46 3n2aA1 GLY 420 HA2 0.13 -0.05 0.40 -0.51 4.01 3.98 3n2aA1 GLY 420 HA3 0.11 0.21 0.87 -0.51 4.01 4.69 3n2aA1 SER 421 H 0.09 0.20 -0.10 -0.55 8.46 8.11 3n2aA1 SER 421 HA 0.13 0.20 0.64 -0.75 4.49 4.70 3n2aA1 SER 421 HB2 0.04 0.18 -0.13 -0.04 3.95 3.99 3n2aA1 SER 421 HB3 0.03 -0.13 -0.14 -0.04 3.93 3.65 3n2aA1 PHE 422 H 0.16 0.25 0.17 -0.55 8.34 8.36 3n2aA1 PHE 422 HA -0.05 0.09 0.50 -0.75 4.62 4.41 3n2aA1 PHE 422 HB2 -0.12 0.06 0.04 -0.04 3.15 3.08 3n2aA1 PHE 422 HB3 -0.08 0.00 0.10 -0.04 3.06 3.05 3n2aA1 PHE 422 HD2 -0.25 0.01 -0.03 -0.04 7.28 6.97 3n2aA1 PHE 422 HE2 -0.29 0.08 0.02 -0.04 7.38 7.15 3n2aA1 PHE 422 HZ -0.23 0.00 0.01 -0.04 7.32 7.07 3n2aA1 HIS 423 H -0.56 0.09 -0.28 -0.55 8.41 7.11 3n2aA1 HIS 423 HA -0.36 0.19 0.38 -0.75 4.63 4.09 3n2aA1 HIS 423 HB2 -0.22 -0.02 -0.04 -0.04 3.26 2.94 3n2aA1 HIS 423 HB3 -0.18 0.05 -0.03 -0.04 3.20 2.99 3n2aA1 HIS 423 HD2 -0.45 -0.03 -0.01 -0.04 6.97 6.43 3n2aA1 HIS 423 HE1 -0.21 0.06 -0.02 -0.04 7.75 7.54 3n2aA1 THR 424 H 0.02 0.12 -0.35 -0.55 8.28 7.53 3n2aA1 THR 424 HA 0.14 0.04 0.31 -0.75 4.39 4.13 3n2aA1 THR 424 HB 0.05 0.05 0.02 -0.04 4.32 4.41 3n2aA1 THR 424 HG23 0.06 0.03 -0.09 -0.04 1.22 1.18 3n2aA1 VAL 425 H 0.01 0.33 -0.19 -0.55 8.24 7.84 3n2aA1 VAL 425 HA -0.07 0.07 0.31 -0.75 4.13 3.69 3n2aA1 VAL 425 HB 0.02 0.01 0.05 -0.04 2.12 2.16 3n2aA1 VAL 425 HG13 -0.03 0.01 -0.21 -0.04 0.97 0.69 3n2aA1 VAL 425 HG23 0.01 0.01 -0.20 -0.04 0.95 0.73 3n2aA1 ALA 426 H -0.04 0.54 -0.22 -0.55 8.40 8.13 3n2aA1 ALA 426 HA -0.05 -0.01 0.41 -0.75 4.34 3.93 3n2aA1 ALA 426 HB3 -0.06 0.02 0.09 -0.04 1.41 1.42 3n2aA1 HIS 427 H -0.01 0.55 -0.22 -0.55 8.41 8.18 3n2aA1 HIS 427 HA -0.06 0.02 0.38 -0.75 4.63 4.22 3n2aA1 HIS 427 HB2 -0.05 0.21 0.15 -0.04 3.26 3.52 3n2aA1 HIS 427 HB3 -0.04 -0.14 -0.04 -0.04 3.20 2.94 3n2aA1 HIS 427 HD2 -0.01 -0.01 -0.15 -0.04 6.97 6.76 3n2aA1 HIS 427 HE1 -0.01 0.02 0.03 -0.04 7.75 7.74 3n2aA1 VAL 428 H -0.11 0.36 -0.29 -0.55 8.24 7.65 3n2aA1 VAL 428 HA -0.50 0.03 0.51 -0.75 4.13 3.43 3n2aA1 VAL 428 HB -0.38 0.08 0.10 -0.04 2.12 1.88 3n2aA1 VAL 428 HG13 -1.36 0.01 -0.11 -0.04 0.97 -0.53 3n2aA1 VAL 428 HG23 -0.39 0.00 -0.08 -0.04 0.95 0.44 3n2aA1 MET 429 H -0.17 0.65 -0.02 -0.55 8.47 8.38 3n2aA1 MET 429 HA -0.18 0.04 0.38 -0.75 4.52 4.00 3n2aA1 MET 429 HB2 -0.08 0.06 0.09 -0.04 2.15 2.19 3n2aA1 MET 429 HB3 -0.07 -0.03 -0.06 -0.04 2.03 1.83 3n2aA1 MET 429 HG2 -0.09 -0.00 -0.03 -0.04 2.63 2.46 3n2aA1 MET 429 HG3 -0.11 0.18 -0.03 -0.04 2.56 2.57 3n2aA1 MET 429 HE3 -0.03 0.01 -0.17 -0.04 2.10 1.87 3n2aA1 ALA 430 H -0.11 0.66 -0.15 -0.55 8.40 8.25 3n2aA1 ALA 430 HA -0.12 0.06 0.46 -0.75 4.34 3.98 3n2aA1 ALA 430 HB3 -0.07 -0.00 0.08 -0.04 1.41 1.38 3n2aA1 ALA 431 H -0.17 0.41 -0.23 -0.55 8.40 7.87 3n2aA1 ALA 431 HA -0.14 0.00 0.33 -0.75 4.34 3.78 3n2aA1 ALA 431 HB3 -0.04 -0.01 0.13 -0.04 1.41 1.45 3n2aA1 LEU 432 H -0.23 0.40 -0.28 -0.55 8.37 7.71 3n2aA1 LEU 432 HA 0.06 0.10 0.47 -0.75 4.35 4.23 3n2aA1 LEU 432 HB2 -0.14 -0.01 0.05 -0.04 1.64 1.50 3n2aA1 LEU 432 HB3 -0.01 -0.00 0.01 -0.04 1.64 1.60 3n2aA1 LEU 432 HG -0.38 -0.03 -0.05 -0.04 1.64 1.13 3n2aA1 LEU 432 HD13 -0.23 -0.02 -0.12 -0.04 0.93 0.52 3n2aA1 LEU 432 HD23 0.25 0.01 -0.04 -0.04 0.89 1.06 3n2aA1 HIS 433 H -0.29 0.25 -0.56 -0.55 8.41 7.27 3n2aA1 HIS 433 HA 0.00 -0.01 0.29 -0.75 4.63 4.17 3n2aA1 HIS 433 HB2 0.02 0.14 0.14 -0.04 3.26 3.52 3n2aA1 HIS 433 HB3 0.02 -0.09 0.19 -0.04 3.20 3.27 3n2aA1 HIS 433 HD2 0.04 0.04 -0.17 -0.04 6.97 6.83 3n2aA1 HIS 433 HE1 0.03 -0.11 0.01 -0.04 7.75 7.64 3n2aA1 LEU 434 H -0.03 0.38 -0.19 -0.55 8.37 7.98 3n2aA1 LEU 434 HA 0.02 0.23 0.47 -0.75 4.35 4.31 3n2aA1 LEU 434 HB2 -0.04 -0.09 0.04 -0.04 1.64 1.50 3n2aA1 LEU 434 HB3 -0.02 -0.02 0.02 -0.04 1.64 1.58 3n2aA1 LEU 434 HG -0.05 0.01 -0.09 -0.04 1.64 1.47 3n2aA1 LEU 434 HD13 -0.07 -0.03 -0.05 -0.04 0.93 0.74 3n2aA1 LEU 434 HD23 0.00 0.04 -0.06 -0.04 0.89 0.84