============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 55 rings ring int. center anis. iso. PHE 19 1.000 14.159 85.964 4.174 -99.200 -91.000 HIS 30 0.900 11.259 85.709 -6.631 -99.200 -91.000 TRP 35 1.040 5.173 75.495 -4.669 -99.200 -91.000 TRP6 35 1.020 4.757 74.979 -2.402 -99.200 -91.000 HIS 48 0.900 16.835 87.196 10.559 -99.200 -91.000 HIS 50 0.900 19.203 89.260 17.333 -99.200 -91.000 HIS 51 0.900 22.221 83.014 15.142 -99.200 -91.000 TRP 60 1.040 22.377 91.339 9.049 -99.200 -91.000 TRP6 60 1.020 23.880 89.920 10.215 -99.200 -91.000 HIS 63 0.900 16.724 92.439 3.733 -99.200 -91.000 TRP 71 1.040 8.490 89.265 -2.082 -99.200 -91.000 TRP6 71 1.020 10.596 88.245 -1.803 -99.200 -91.000 TYR 98 0.840 19.521 73.068 11.941 -99.200 -91.000 PHE 101 1.000 15.844 76.974 11.655 -99.200 -91.000 HIS 116 0.900 24.602 77.711 -1.961 -99.200 -91.000 PHE 124 1.000 32.909 64.118 0.116 -99.200 -91.000 PHE 145 1.000 14.848 70.212 12.998 -99.200 -91.000 TRP 165 1.040 15.205 83.031 -8.850 -99.200 -91.000 TRP6 165 1.020 13.755 81.793 -10.250 -99.200 -91.000 TYR 169 0.840 12.509 85.802 -11.527 -99.200 -91.000 TRP 173 1.040 22.102 88.687 -1.785 -99.200 -91.000 TRP6 173 1.020 22.017 89.105 -4.110 -99.200 -91.000 TYR 184 0.840 34.471 80.801 15.337 -99.200 -91.000 PHE 188 1.000 41.203 76.996 6.902 -99.200 -91.000 TRP 201 1.040 40.968 70.309 -10.178 -99.200 -91.000 TRP6 201 1.020 42.483 70.068 -8.382 -99.200 -91.000 HIS 203 0.900 32.795 73.680 -13.767 -99.200 -91.000 PHE 204 1.000 37.121 69.973 -4.597 -99.200 -91.000 HIS 232 0.900 17.295 35.554 11.743 -99.200 -91.000 TRP 258 1.040 19.567 47.943 16.780 -99.200 -91.000 TRP6 258 1.020 21.205 48.391 18.416 -99.200 -91.000 TRP 275 1.040 31.055 41.399 17.585 -99.200 -91.000 TRP6 275 1.020 28.937 40.376 17.392 -99.200 -91.000 PHE 294 1.000 19.765 58.659 23.724 -99.200 -91.000 TYR 299 0.840 17.850 41.216 30.608 -99.200 -91.000 TRP 304 1.040 18.333 44.883 25.494 -99.200 -91.000 TRP6 304 1.020 16.000 44.845 25.842 -99.200 -91.000 TRP 305 1.040 19.692 54.156 21.240 -99.200 -91.000 TRP6 305 1.020 21.942 54.884 21.159 -99.200 -91.000 TRP 319 1.040 4.059 59.328 48.741 -99.200 -91.000 TRP6 319 1.020 3.477 57.482 47.379 -99.200 -91.000 TRP 322 1.040 0.273 57.844 52.928 -99.200 -91.000 TRP6 322 1.020 -2.016 57.307 52.743 -99.200 -91.000 PHE 356 1.000 14.365 54.371 43.292 -99.200 -91.000 HIS 363 0.900 8.610 34.560 51.411 -99.200 -91.000 TRP 377 1.040 15.256 43.633 40.500 -99.200 -91.000 TRP6 377 1.020 13.133 44.669 40.330 -99.200 -91.000 TRP 385 1.040 17.876 49.142 30.961 -99.200 -91.000 TRP6 385 1.020 18.676 47.315 29.707 -99.200 -91.000 PHE 394 1.000 11.158 48.790 50.841 -99.200 -91.000 TYR 395 0.840 2.319 50.424 52.632 -99.200 -91.000 PHE 406 1.000 8.296 42.657 43.116 -99.200 -91.000 PHE 421 1.000 4.250 52.280 44.063 -99.200 -91.000 TRP 423 1.040 7.336 55.060 37.509 -99.200 -91.000 TRP6 423 1.020 8.967 53.542 36.726 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ni5A1 SER 0 HA 0.02 -0.03 0.05 -0.75 4.49 3.77 1ni5A1 SER 0 HB2 0.02 0.04 0.03 -0.04 3.95 3.99 1ni5A1 SER 0 HB3 0.01 -0.00 0.05 -0.04 3.93 3.94 1ni5A1 THR 2 HA -0.17 0.02 0.28 -0.75 4.39 3.77 1ni5A1 THR 2 HB 0.04 0.05 -0.13 -0.04 4.32 4.24 1ni5A1 THR 2 HG23 0.05 0.02 0.02 -0.04 1.22 1.27 1ni5A1 LEU 3 H -0.02 0.15 -0.94 -0.55 8.37 7.02 1ni5A1 LEU 3 HA -0.00 0.05 0.32 -0.75 4.35 3.96 1ni5A1 LEU 3 HB2 0.00 -0.00 0.01 -0.04 1.64 1.61 1ni5A1 LEU 3 HB3 -0.02 0.09 0.05 -0.04 1.64 1.72 1ni5A1 LEU 3 HG -0.01 -0.01 -0.02 -0.04 1.64 1.56 1ni5A1 LEU 3 HD13 0.02 0.00 -0.01 -0.04 0.93 0.90 1ni5A1 LEU 3 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.80 1ni5A1 THR 4 H -0.08 0.77 0.28 -0.55 8.28 8.70 1ni5A1 THR 4 HA -0.08 0.01 0.37 -0.75 4.39 3.94 1ni5A1 THR 4 HB -0.14 -0.01 -0.05 -0.04 4.32 4.08 1ni5A1 THR 4 HG23 -0.12 -0.02 -0.13 -0.04 1.22 0.91 1ni5A1 LEU 5 H -0.18 0.14 -0.41 -0.55 8.37 7.37 1ni5A1 LEU 5 HA -0.28 -0.02 0.34 -0.75 4.35 3.63 1ni5A1 LEU 5 HB2 -0.25 0.02 0.13 -0.04 1.64 1.49 1ni5A1 LEU 5 HB3 -0.41 0.09 -0.05 -0.04 1.64 1.23 1ni5A1 LEU 5 HG -0.34 -0.09 -0.05 -0.04 1.64 1.12 1ni5A1 LEU 5 HD13 -0.35 0.02 -0.14 -0.04 0.93 0.41 1ni5A1 LEU 5 HD23 -0.44 -0.01 -0.05 -0.04 0.89 0.35 1ni5A1 ASN 6 H -0.12 0.53 -0.05 -0.55 8.53 8.36 1ni5A1 ASN 6 HA -0.11 0.08 0.33 -0.75 4.76 4.30 1ni5A1 ASN 6 HB2 0.23 0.02 0.03 -0.04 2.88 3.11 1ni5A1 ASN 6 HB3 0.15 0.04 0.08 -0.04 2.79 3.02 1ni5A1 ASN 6 HD21 0.02 -0.12 0.08 -0.04 7.03 6.97 1ni5A1 ASN 6 HD22 0.04 0.05 0.01 -0.04 7.74 7.80 1ni5A1 ARG 7 H -0.06 0.39 -0.22 -0.55 8.46 8.01 1ni5A1 ARG 7 HA -0.01 0.03 0.43 -0.75 4.34 4.04 1ni5A1 ARG 7 HB2 -0.03 0.00 0.09 -0.04 1.90 1.92 1ni5A1 ARG 7 HB3 -0.06 0.09 0.12 -0.04 1.80 1.91 1ni5A1 ARG 7 HG2 -0.04 0.02 -0.22 -0.04 1.67 1.39 1ni5A1 ARG 7 HG3 -0.02 -0.03 0.03 -0.04 1.67 1.61 1ni5A1 ARG 7 HD2 -0.03 -0.03 -0.03 -0.04 3.22 3.09 1ni5A1 ARG 7 HD3 -0.03 -0.03 -0.02 -0.04 3.22 3.11 1ni5A1 GLN 8 H -0.12 0.41 -0.19 -0.55 8.47 8.02 1ni5A1 GLN 8 HA -0.08 0.04 0.48 -0.75 4.36 4.04 1ni5A1 GLN 8 HB2 -0.19 0.10 0.05 -0.04 2.15 2.07 1ni5A1 GLN 8 HB3 -0.12 -0.06 0.06 -0.04 2.02 1.86 1ni5A1 GLN 8 HG2 -0.09 -0.08 0.02 -0.04 2.40 2.21 1ni5A1 GLN 8 HG3 -0.11 0.10 0.12 -0.04 2.39 2.46 1ni5A1 GLN 8 HE21 -0.11 0.11 0.16 -0.04 6.97 7.09 1ni5A1 GLN 8 HE22 -0.09 -0.03 0.04 -0.04 7.69 7.57 1ni5A1 LEU 9 H -0.17 0.26 -0.43 -0.55 8.37 7.48 1ni5A1 LEU 9 HA -0.13 0.17 0.88 -0.75 4.35 4.51 1ni5A1 LEU 9 HB2 -0.64 0.03 -0.02 -0.04 1.64 0.97 1ni5A1 LEU 9 HB3 -0.55 0.00 0.06 -0.04 1.64 1.11 1ni5A1 LEU 9 HG -0.54 0.16 -0.09 -0.04 1.64 1.13 1ni5A1 LEU 9 HD13 -1.39 -0.03 -0.12 -0.04 0.93 -0.65 1ni5A1 LEU 9 HD23 -0.30 0.01 -0.21 -0.04 0.89 0.35 1ni5A1 LEU 10 H 0.00 0.27 -0.21 -0.55 8.37 7.89 1ni5A1 LEU 10 HA 0.15 0.08 0.46 -0.75 4.35 4.28 1ni5A1 LEU 10 HB2 0.02 0.08 0.16 -0.04 1.64 1.86 1ni5A1 LEU 10 HB3 0.04 -0.05 -0.03 -0.04 1.64 1.55 1ni5A1 LEU 10 HG 0.06 0.20 0.06 -0.04 1.64 1.93 1ni5A1 LEU 10 HD13 0.02 -0.02 0.03 -0.04 0.93 0.92 1ni5A1 LEU 10 HD23 0.06 -0.02 0.03 -0.04 0.89 0.93 1ni5A1 THR 11 H 0.02 0.12 -0.22 -0.55 8.28 7.66 1ni5A1 THR 11 HA 0.03 0.08 0.41 -0.75 4.39 4.16 1ni5A1 THR 11 HB 0.01 -0.02 0.17 -0.04 4.32 4.45 1ni5A1 THR 11 HG23 0.01 -0.01 0.00 -0.04 1.22 1.17 1ni5A1 SER 12 H 0.11 0.58 -0.94 -0.55 8.46 7.66 1ni5A1 SER 12 HA 0.06 0.07 0.83 -0.75 4.49 4.70 1ni5A1 SER 12 HB2 0.07 0.11 -0.05 -0.04 3.95 4.05 1ni5A1 SER 12 HB3 0.08 -0.07 -0.07 -0.04 3.93 3.82 1ni5A1 ARG 13 H 0.08 0.03 0.22 -0.55 8.46 8.24 1ni5A1 ARG 13 HA 0.09 0.27 1.01 -0.75 4.34 4.95 1ni5A1 ARG 13 HB2 0.03 -0.03 0.12 -0.04 1.90 1.98 1ni5A1 ARG 13 HB3 0.01 -0.01 0.03 -0.04 1.80 1.79 1ni5A1 ARG 13 HG2 -0.00 -0.05 -0.00 -0.04 1.67 1.58 1ni5A1 ARG 13 HG3 -0.01 0.07 0.03 -0.04 1.67 1.72 1ni5A1 ARG 13 HD2 0.02 -0.03 -0.09 -0.04 3.22 3.07 1ni5A1 ARG 13 HD3 0.05 0.17 -0.51 -0.04 3.22 2.89 1ni5A1 GLN 14 H 0.07 0.08 0.24 -0.55 8.47 8.31 1ni5A1 GLN 14 HA 0.07 0.42 1.15 -0.75 4.36 5.25 1ni5A1 GLN 14 HB2 0.04 0.06 0.06 -0.04 2.15 2.26 1ni5A1 GLN 14 HB3 0.04 -0.01 -0.06 -0.04 2.02 1.95 1ni5A1 GLN 14 HG2 0.02 0.05 -0.02 -0.04 2.40 2.41 1ni5A1 GLN 14 HG3 0.02 -0.02 -0.10 -0.04 2.39 2.25 1ni5A1 GLN 14 HE21 0.02 -0.04 -0.04 -0.04 6.97 6.87 1ni5A1 GLN 14 HE22 0.02 0.00 -0.02 -0.04 7.69 7.65 1ni5A1 ILE 15 H 0.11 0.55 0.31 -0.55 8.25 8.67 1ni5A1 ILE 15 HA 0.03 0.33 1.06 -0.75 4.18 4.85 1ni5A1 ILE 15 HB 0.14 0.01 0.09 -0.04 1.89 2.08 1ni5A1 ILE 15 HG12 -0.10 -0.03 -0.11 -0.04 1.49 1.21 1ni5A1 ILE 15 HG13 0.00 0.04 -0.14 -0.04 1.21 1.07 1ni5A1 ILE 15 HG23 -0.04 -0.01 -0.14 -0.04 0.93 0.69 1ni5A1 ILE 15 HD13 0.42 -0.04 -0.43 -0.04 0.88 0.80 1ni5A1 LEU 16 H -0.02 0.55 0.26 -0.55 8.37 8.61 1ni5A1 LEU 16 HA 0.01 0.32 0.81 -0.75 4.35 4.73 1ni5A1 LEU 16 HB2 0.02 0.00 -0.22 -0.04 1.64 1.40 1ni5A1 LEU 16 HB3 -0.02 -0.03 0.03 -0.04 1.64 1.58 1ni5A1 LEU 16 HG 0.04 0.06 -0.06 -0.04 1.64 1.64 1ni5A1 LEU 16 HD13 -0.02 -0.02 -0.18 -0.04 0.93 0.67 1ni5A1 LEU 16 HD23 0.03 -0.02 -0.34 -0.04 0.89 0.52 1ni5A1 VAL 17 H -0.01 0.64 0.35 -0.55 8.24 8.67 1ni5A1 VAL 17 HA -0.12 0.36 1.21 -0.75 4.13 4.83 1ni5A1 VAL 17 HB -0.06 0.01 -0.04 -0.04 2.12 1.99 1ni5A1 VAL 17 HG13 -0.01 0.01 0.04 -0.04 0.97 0.97 1ni5A1 VAL 17 HG23 0.02 -0.02 -0.32 -0.04 0.95 0.58 1ni5A1 ALA 18 H -0.25 0.44 0.29 -0.55 8.40 8.34 1ni5A1 ALA 18 HA -0.13 0.16 0.49 -0.75 4.34 4.10 1ni5A1 ALA 18 HB3 -0.39 -0.04 0.14 -0.04 1.41 1.07 1ni5A1 PHE 19 H 0.20 0.54 0.24 -0.55 8.34 8.76 1ni5A1 PHE 19 HA 0.03 0.13 1.11 -0.75 4.62 5.13 1ni5A1 PHE 19 HB2 0.08 0.11 -0.10 -0.04 3.15 3.19 1ni5A1 PHE 19 HB3 0.13 -0.06 0.01 -0.04 3.06 3.09 1ni5A1 PHE 19 HD2 0.14 -0.04 -0.14 -0.04 7.28 7.20 1ni5A1 PHE 19 HE2 0.19 -0.04 -0.21 -0.04 7.38 7.28 1ni5A1 PHE 19 HZ 0.23 0.02 -0.08 -0.04 7.32 7.44 1ni5A1 SER 20 H -0.16 0.14 0.09 -0.55 8.46 7.99 1ni5A1 SER 20 HA -0.29 0.13 0.66 -0.75 4.49 4.24 1ni5A1 SER 20 HB2 -0.29 -0.03 0.10 -0.04 3.95 3.68 1ni5A1 SER 20 HB3 -0.19 0.09 0.04 -0.04 3.93 3.82 1ni5A1 GLY 21 H -0.26 0.10 0.08 -0.55 8.43 7.81 1ni5A1 GLY 21 HA2 -0.59 0.21 0.27 -0.51 4.01 3.38 1ni5A1 GLY 21 HA3 -0.46 -0.05 0.32 -0.51 4.01 3.30 1ni5A1 GLY 22 H -0.28 -0.09 -0.56 -0.55 8.43 6.96 1ni5A1 GLY 22 HA2 0.08 0.35 0.29 -0.51 4.01 4.22 1ni5A1 GLY 22 HA3 -0.09 -0.07 0.22 -0.51 4.01 3.56 1ni5A1 LEU 23 H -0.07 0.17 0.12 -0.55 8.37 8.05 1ni5A1 LEU 23 HA -0.88 0.17 0.35 -0.75 4.35 3.24 1ni5A1 LEU 23 HB2 -1.24 0.10 0.10 -0.04 1.64 0.56 1ni5A1 LEU 23 HB3 -0.33 -0.16 0.19 -0.04 1.64 1.29 1ni5A1 LEU 23 HG -0.45 -0.01 -0.23 -0.04 1.64 0.91 1ni5A1 LEU 23 HD13 -1.29 0.04 -0.15 -0.04 0.93 -0.51 1ni5A1 LEU 23 HD23 -0.26 0.00 -0.03 -0.04 0.89 0.56 1ni5A1 ASP 24 H -0.15 0.08 -0.01 -0.55 8.40 7.78 1ni5A1 ASP 24 HA -0.14 0.05 0.29 -0.75 4.63 4.08 1ni5A1 ASP 24 HB2 0.06 0.28 0.07 -0.04 2.71 3.08 1ni5A1 ASP 24 HB3 0.08 -0.08 0.11 -0.04 2.70 2.76 1ni5A1 SER 25 H -0.01 0.00 -0.45 -0.55 8.46 7.46 1ni5A1 SER 25 HA 0.11 0.06 0.45 -0.75 4.49 4.35 1ni5A1 SER 25 HB2 -0.00 0.32 0.04 -0.04 3.95 4.26 1ni5A1 SER 25 HB3 0.36 0.03 0.11 -0.04 3.93 4.40 1ni5A1 THR 26 H 0.15 0.70 0.00 -0.55 8.28 8.59 1ni5A1 THR 26 HA 0.66 0.02 0.36 -0.75 4.39 4.67 1ni5A1 THR 26 HB 0.12 -0.02 0.16 -0.04 4.32 4.53 1ni5A1 THR 26 HG23 0.46 -0.02 -0.22 -0.04 1.22 1.40 1ni5A1 VAL 27 H 0.01 0.71 -0.12 -0.55 8.24 8.29 1ni5A1 VAL 27 HA 0.18 0.08 0.45 -0.75 4.13 4.08 1ni5A1 VAL 27 HB -0.15 0.01 -0.00 -0.04 2.12 1.94 1ni5A1 VAL 27 HG13 -0.35 -0.01 -0.10 -0.04 0.97 0.47 1ni5A1 VAL 27 HG23 -0.08 0.02 -0.03 -0.04 0.95 0.82 1ni5A1 LEU 28 H -0.02 0.48 -0.19 -0.55 8.37 8.09 1ni5A1 LEU 28 HA -0.21 0.01 0.40 -0.75 4.35 3.80 1ni5A1 LEU 28 HB2 -0.09 -0.04 0.09 -0.04 1.64 1.56 1ni5A1 LEU 28 HB3 -0.01 0.07 0.17 -0.04 1.64 1.82 1ni5A1 LEU 28 HG -0.10 0.04 -0.30 -0.04 1.64 1.24 1ni5A1 LEU 28 HD13 -0.20 -0.02 -0.02 -0.04 0.93 0.64 1ni5A1 LEU 28 HD23 -0.09 -0.02 -0.36 -0.04 0.89 0.37 1ni5A1 LEU 29 H 0.07 0.84 -0.02 -0.55 8.37 8.71 1ni5A1 LEU 29 HA -0.08 0.03 0.39 -0.75 4.35 3.94 1ni5A1 LEU 29 HB2 -0.11 -0.04 0.01 -0.04 1.64 1.47 1ni5A1 LEU 29 HB3 0.08 0.08 0.09 -0.04 1.64 1.85 1ni5A1 LEU 29 HG 0.14 0.04 -0.31 -0.04 1.64 1.46 1ni5A1 LEU 29 HD13 -0.07 -0.01 -0.08 -0.04 0.93 0.73 1ni5A1 LEU 29 HD23 -0.81 -0.01 -0.13 -0.04 0.89 -0.10 1ni5A1 HIS 30 H 0.08 0.56 -0.16 -0.55 8.41 8.34 1ni5A1 HIS 30 HA -1.17 0.07 0.37 -0.75 4.63 3.14 1ni5A1 HIS 30 HB2 -0.15 0.02 0.10 -0.04 3.26 3.20 1ni5A1 HIS 30 HB3 0.05 0.03 0.13 -0.04 3.20 3.37 1ni5A1 HIS 30 HD2 -0.66 0.02 0.01 -0.04 6.97 6.30 1ni5A1 HIS 30 HE1 -1.31 -0.02 -0.09 -0.04 7.75 6.29 1ni5A1 GLN 31 H -0.18 0.39 -0.43 -0.55 8.47 7.71 1ni5A1 GLN 31 HA -0.32 0.03 0.44 -0.75 4.36 3.76 1ni5A1 GLN 31 HB2 -0.33 0.19 0.16 -0.04 2.15 2.13 1ni5A1 GLN 31 HB3 -0.36 -0.07 -0.00 -0.04 2.02 1.54 1ni5A1 GLN 31 HG2 -0.79 -0.04 0.03 -0.04 2.40 1.55 1ni5A1 GLN 31 HG3 -0.57 0.11 0.07 -0.04 2.39 1.96 1ni5A1 GLN 31 HE21 -1.02 -0.10 -0.09 -0.04 6.97 5.71 1ni5A1 GLN 31 HE22 -3.03 0.00 -0.04 -0.04 7.69 4.58 1ni5A1 LEU 32 H -0.19 0.39 -0.26 -0.55 8.37 7.77 1ni5A1 LEU 32 HA 0.05 0.05 0.54 -0.75 4.35 4.23 1ni5A1 LEU 32 HB2 -0.08 0.10 0.14 -0.04 1.64 1.76 1ni5A1 LEU 32 HB3 0.07 -0.00 -0.04 -0.04 1.64 1.62 1ni5A1 LEU 32 HG -0.18 0.19 -0.01 -0.04 1.64 1.59 1ni5A1 LEU 32 HD13 -0.10 -0.03 -0.13 -0.04 0.93 0.63 1ni5A1 LEU 32 HD23 -0.34 -0.01 -0.07 -0.04 0.89 0.43 1ni5A1 VAL 33 H -0.25 0.59 -0.07 -0.55 8.24 7.96 1ni5A1 VAL 33 HA -0.09 0.08 0.44 -0.75 4.13 3.80 1ni5A1 VAL 33 HB -0.59 0.06 0.08 -0.04 2.12 1.64 1ni5A1 VAL 33 HG13 -0.21 0.01 0.05 -0.04 0.97 0.77 1ni5A1 VAL 33 HG23 -0.20 0.07 -0.01 -0.04 0.95 0.76 1ni5A1 GLN 34 H -0.26 0.21 -0.57 -0.55 8.47 7.31 1ni5A1 GLN 34 HA -0.15 0.03 0.45 -0.75 4.36 3.94 1ni5A1 GLN 34 HB2 -0.42 0.22 0.23 -0.04 2.15 2.14 1ni5A1 GLN 34 HB3 -0.10 0.10 0.06 -0.04 2.02 2.05 1ni5A1 GLN 34 HG2 -0.07 -0.07 -0.01 -0.04 2.40 2.21 1ni5A1 GLN 34 HG3 -0.05 -0.03 0.01 -0.04 2.39 2.27 1ni5A1 GLN 34 HE21 0.12 -0.00 -0.02 -0.04 6.97 7.03 1ni5A1 GLN 34 HE22 0.03 -0.04 -0.02 -0.04 7.69 7.62 1ni5A1 TRP 35 H 0.10 0.32 -0.22 -0.55 7.97 7.62 1ni5A1 TRP 35 HA -0.09 -0.01 0.37 -0.75 4.62 4.13 1ni5A1 TRP 35 HB2 -0.13 0.01 0.13 -0.04 3.23 3.20 1ni5A1 TRP 35 HB3 -0.12 0.13 0.22 -0.04 3.23 3.42 1ni5A1 TRP 35 HD1 -0.07 -0.06 -0.02 -0.04 7.22 7.04 1ni5A1 TRP 35 HE1 -0.05 -0.02 -0.06 -0.04 10.20 10.02 1ni5A1 TRP 35 HE3 -0.09 0.05 -0.07 -0.04 7.59 7.44 1ni5A1 TRP 35 HZ2 -0.04 0.15 -0.07 -0.04 7.44 7.43 1ni5A1 TRP 35 HZ3 -0.05 -0.03 -0.14 -0.04 7.13 6.87 1ni5A1 TRP 35 HH2 -0.04 0.10 -0.15 -0.04 7.19 7.05 1ni5A1 ARG 36 H 0.03 0.54 -0.19 -0.55 8.46 8.29 1ni5A1 ARG 36 HA -0.46 0.10 0.45 -0.75 4.34 3.68 1ni5A1 ARG 36 HB2 -0.04 0.03 0.09 -0.04 1.90 1.94 1ni5A1 ARG 36 HB3 -0.08 0.06 0.12 -0.04 1.80 1.86 1ni5A1 ARG 36 HG2 -0.11 -0.10 -0.14 -0.04 1.67 1.28 1ni5A1 ARG 36 HG3 -0.16 0.24 0.14 -0.04 1.67 1.85 1ni5A1 ARG 36 HD2 -0.04 -0.05 0.11 -0.04 3.22 3.20 1ni5A1 ARG 36 HD3 -0.02 -0.07 0.05 -0.04 3.22 3.13 1ni5A1 THR 37 H -0.10 0.38 -0.31 -0.55 8.28 7.70 1ni5A1 THR 37 HA -0.09 -0.01 0.34 -0.75 4.39 3.88 1ni5A1 THR 37 HB -0.06 0.19 0.13 -0.04 4.32 4.53 1ni5A1 THR 37 HG23 -0.03 -0.04 -0.03 -0.04 1.22 1.08 1ni5A1 GLU 38 H -0.17 0.26 -0.89 -0.55 8.60 7.25 1ni5A1 GLU 38 HA -0.08 0.10 0.85 -0.75 4.29 4.40 1ni5A1 GLU 38 HB2 -0.04 0.04 -0.00 -0.04 2.09 2.05 1ni5A1 GLU 38 HB3 -0.10 0.09 0.02 -0.04 1.99 1.96 1ni5A1 GLU 38 HG2 0.01 -0.08 0.00 -0.04 2.34 2.23 1ni5A1 GLU 38 HG3 -0.04 -0.02 0.10 -0.04 2.34 2.34 1ni5A1 ASN 39 H -0.34 0.38 -0.17 -0.55 8.53 7.86 1ni5A1 ASN 39 HA -0.21 0.12 0.89 -0.75 4.76 4.80 1ni5A1 ASN 39 HB2 -0.89 0.04 0.19 -0.04 2.88 2.17 1ni5A1 ASN 39 HB3 -0.43 -0.01 0.10 -0.04 2.79 2.41 1ni5A1 ASN 39 HD21 -0.05 -0.08 -0.02 -0.04 7.03 6.84 1ni5A1 ASN 39 HD22 -0.17 0.01 0.02 -0.04 7.74 7.56 1ni5A1 PRO 40 HA -0.12 0.03 0.46 -0.51 4.44 4.29 1ni5A1 PRO 40 HB2 -0.07 -0.02 0.06 -0.04 2.28 2.20 1ni5A1 PRO 40 HB3 -0.07 -0.03 0.08 -0.04 2.02 1.96 1ni5A1 PRO 40 HG2 -0.07 -0.03 0.03 -0.04 2.03 1.93 1ni5A1 PRO 40 HG3 -0.08 0.09 -0.00 -0.04 2.03 2.00 1ni5A1 PRO 40 HD2 -0.11 0.05 0.12 -0.04 3.68 3.71 1ni5A1 PRO 40 HD3 -0.12 0.25 -0.36 -0.04 3.65 3.37 1ni5A1 GLY 41 H -0.09 0.14 0.19 -0.55 8.43 8.11 1ni5A1 GLY 41 HA2 -0.06 -0.07 0.35 -0.51 4.01 3.72 1ni5A1 GLY 41 HA3 -0.07 0.14 0.71 -0.51 4.01 4.27 1ni5A1 VAL 42 H -0.19 0.38 -0.08 -0.55 8.24 7.79 1ni5A1 VAL 42 HA -0.13 0.11 0.78 -0.75 4.13 4.14 1ni5A1 VAL 42 HB -0.47 0.04 0.26 -0.04 2.12 1.90 1ni5A1 VAL 42 HG13 -0.57 0.01 -0.11 -0.04 0.97 0.26 1ni5A1 VAL 42 HG23 -0.50 0.00 0.03 -0.04 0.95 0.45 1ni5A1 ALA 43 H -0.03 0.27 0.31 -0.55 8.40 8.40 1ni5A1 ALA 43 HA -0.02 0.08 0.74 -0.75 4.34 4.38 1ni5A1 ALA 43 HB3 0.01 -0.02 0.09 -0.04 1.41 1.45 1ni5A1 LEU 44 H 0.02 0.22 0.25 -0.55 8.37 8.31 1ni5A1 LEU 44 HA 0.07 0.16 1.00 -0.75 4.35 4.83 1ni5A1 LEU 44 HB2 0.11 0.06 -0.17 -0.04 1.64 1.60 1ni5A1 LEU 44 HB3 0.04 0.03 0.08 -0.04 1.64 1.75 1ni5A1 LEU 44 HG 0.03 -0.02 -0.34 -0.04 1.64 1.27 1ni5A1 LEU 44 HD13 0.06 -0.01 -0.09 -0.04 0.93 0.84 1ni5A1 LEU 44 HD23 0.03 0.02 -0.21 -0.04 0.89 0.68 1ni5A1 ARG 45 H 0.04 0.62 0.32 -0.55 8.46 8.88 1ni5A1 ARG 45 HA 0.04 0.23 0.99 -0.75 4.34 4.86 1ni5A1 ARG 45 HB2 0.04 0.01 0.10 -0.04 1.90 2.02 1ni5A1 ARG 45 HB3 0.05 -0.02 0.03 -0.04 1.80 1.82 1ni5A1 ARG 45 HG2 0.04 0.11 -0.17 -0.04 1.67 1.61 1ni5A1 ARG 45 HG3 0.04 0.01 -0.22 -0.04 1.67 1.45 1ni5A1 ARG 45 HD2 0.05 -0.04 -0.04 -0.04 3.22 3.14 1ni5A1 ARG 45 HD3 0.04 -0.03 -0.06 -0.04 3.22 3.13 1ni5A1 ALA 46 H 0.06 0.57 0.27 -0.55 8.40 8.76 1ni5A1 ALA 46 HA 0.05 0.15 1.08 -0.75 4.34 4.87 1ni5A1 ALA 46 HB3 0.05 0.01 0.03 -0.04 1.41 1.46 1ni5A1 ILE 47 H 0.15 0.48 0.25 -0.55 8.25 8.57 1ni5A1 ILE 47 HA 0.18 0.35 1.02 -0.75 4.18 4.98 1ni5A1 ILE 47 HB 0.13 0.07 -0.13 -0.04 1.89 1.92 1ni5A1 ILE 47 HG12 0.24 -0.13 -0.62 -0.04 1.49 0.94 1ni5A1 ILE 47 HG13 0.18 0.03 -0.19 -0.04 1.21 1.19 1ni5A1 ILE 47 HG23 0.06 -0.02 -0.16 -0.04 0.93 0.77 1ni5A1 ILE 47 HD13 0.27 -0.00 -0.20 -0.04 0.88 0.90 1ni5A1 HIS 48 H 0.30 0.47 0.26 -0.55 8.41 8.89 1ni5A1 HIS 48 HA 0.15 0.12 0.73 -0.75 4.63 4.87 1ni5A1 HIS 48 HB2 0.19 0.10 0.09 -0.04 3.26 3.60 1ni5A1 HIS 48 HB3 0.16 -0.01 0.13 -0.04 3.20 3.44 1ni5A1 HIS 48 HD2 0.19 -0.02 -0.47 -0.04 6.97 6.63 1ni5A1 HIS 48 HE1 -0.01 -0.25 -0.03 -0.04 7.75 7.42 1ni5A1 VAL 49 H -0.25 0.11 0.04 -0.55 8.24 7.58 1ni5A1 VAL 49 HA 0.14 0.29 0.96 -0.75 4.13 4.77 1ni5A1 VAL 49 HB -0.02 -0.10 0.10 -0.04 2.12 2.06 1ni5A1 VAL 49 HG13 -0.00 -0.02 -0.25 -0.04 0.97 0.65 1ni5A1 VAL 49 HG23 -0.01 0.03 -0.19 -0.04 0.95 0.73 1ni5A1 HIS 50 H 0.33 0.69 0.14 -0.55 8.41 9.02 1ni5A1 HIS 50 HA 0.20 -0.05 0.65 -0.75 4.63 4.67 1ni5A1 HIS 50 HB2 0.23 -0.05 0.01 -0.04 3.26 3.42 1ni5A1 HIS 50 HB3 0.14 0.08 0.12 -0.04 3.20 3.50 1ni5A1 HIS 50 HD2 0.03 0.11 -0.19 -0.04 6.97 6.88 1ni5A1 HIS 50 HE1 0.00 -0.01 -0.15 -0.04 7.75 7.55 1ni5A1 HIS 51 H -0.33 0.14 0.24 -0.55 8.41 7.91 1ni5A1 HIS 51 HA 0.11 0.48 0.91 -0.75 4.63 5.38 1ni5A1 HIS 51 HB2 0.00 -0.14 0.03 -0.04 3.26 3.12 1ni5A1 HIS 51 HB3 0.01 0.11 -0.25 -0.04 3.20 3.04 1ni5A1 HIS 51 HD2 -0.02 -0.08 -0.13 -0.04 6.97 6.69 1ni5A1 HIS 51 HE1 -0.09 -0.02 -0.01 -0.04 7.75 7.59 1ni5A1 GLY 52 H 0.11 0.13 0.19 -0.55 8.43 8.31 1ni5A1 GLY 52 HA2 0.03 -0.00 0.36 -0.51 4.01 3.89 1ni5A1 GLY 52 HA3 -0.02 0.04 0.40 -0.51 4.01 3.92 1ni5A1 LEU 53 H -0.02 0.12 0.07 -0.55 8.37 7.99 1ni5A1 LEU 53 HA -0.04 0.22 0.76 -0.75 4.35 4.52 1ni5A1 LEU 53 HB2 -0.00 0.01 0.05 -0.04 1.64 1.66 1ni5A1 LEU 53 HB3 -0.02 -0.03 0.21 -0.04 1.64 1.75 1ni5A1 LEU 53 HG -0.04 -0.01 -0.04 -0.04 1.64 1.50 1ni5A1 LEU 53 HD13 -0.01 0.02 -0.02 -0.04 0.93 0.87 1ni5A1 LEU 53 HD23 -0.01 0.00 0.01 -0.04 0.89 0.85 1ni5A1 SER 54 H -0.21 0.34 -0.06 -0.55 8.46 7.98 1ni5A1 SER 54 HA -0.14 0.15 0.64 -0.75 4.49 4.39 1ni5A1 SER 54 HB2 -0.15 0.13 0.07 -0.04 3.95 3.97 1ni5A1 SER 54 HB3 -0.49 0.03 0.13 -0.04 3.93 3.55 1ni5A1 ALA 55 H -0.20 0.14 0.18 -0.55 8.40 7.99 1ni5A1 ALA 55 HA -0.15 0.19 0.43 -0.75 4.34 4.06 1ni5A1 ALA 55 HB3 -0.11 0.02 0.12 -0.04 1.41 1.39 1ni5A1 ASN 56 H -0.75 0.03 -0.11 -0.55 8.53 7.15 1ni5A1 ASN 56 HA -0.42 0.30 0.90 -0.75 4.76 4.79 1ni5A1 ASN 56 HB2 -1.37 -0.01 0.01 -0.04 2.88 1.47 1ni5A1 ASN 56 HB3 -0.64 -0.03 0.13 -0.04 2.79 2.21 1ni5A1 ASN 56 HD21 -0.02 0.07 -0.04 -0.04 7.03 7.00 1ni5A1 ASN 56 HD22 -0.03 -0.00 -0.01 -0.04 7.74 7.66 1ni5A1 ALA 57 H -0.72 0.17 -0.42 -0.55 8.40 6.88 1ni5A1 ALA 57 HA -0.59 0.02 0.33 -0.75 4.34 3.35 1ni5A1 ALA 57 HB3 -0.42 0.02 0.08 -0.04 1.41 1.04 1ni5A1 ASP 58 H -0.18 0.12 -0.46 -0.55 8.40 7.33 1ni5A1 ASP 58 HA 0.08 0.15 0.53 -0.75 4.63 4.64 1ni5A1 ASP 58 HB2 -0.07 -0.01 0.02 -0.04 2.71 2.61 1ni5A1 ASP 58 HB3 -0.03 0.05 -0.00 -0.04 2.70 2.68 1ni5A1 ALA 59 H -0.22 0.14 -0.08 -0.55 8.40 7.69 1ni5A1 ALA 59 HA -0.01 0.10 0.49 -0.75 4.34 4.16 1ni5A1 ALA 59 HB3 -0.09 0.01 0.11 -0.04 1.41 1.39 1ni5A1 TRP 60 H -0.18 0.62 -0.08 -0.55 7.97 7.78 1ni5A1 TRP 60 HA -0.05 -0.01 0.35 -0.75 4.62 4.16 1ni5A1 TRP 60 HB2 -0.01 0.18 0.04 -0.04 3.23 3.39 1ni5A1 TRP 60 HB3 0.02 -0.07 0.00 -0.04 3.23 3.14 1ni5A1 TRP 60 HD1 -0.05 0.04 -0.07 -0.04 7.22 7.10 1ni5A1 TRP 60 HE1 -0.04 0.00 -0.04 -0.04 10.20 10.08 1ni5A1 TRP 60 HE3 -0.05 0.14 -0.01 -0.04 7.59 7.64 1ni5A1 TRP 60 HZ2 -0.04 -0.02 0.01 -0.04 7.44 7.35 1ni5A1 TRP 60 HZ3 -0.17 0.10 0.01 -0.04 7.13 7.03 1ni5A1 TRP 60 HH2 -0.08 0.04 0.02 -0.04 7.19 7.13 1ni5A1 VAL 61 H 0.07 0.31 -0.37 -0.55 8.24 7.69 1ni5A1 VAL 61 HA -0.44 0.03 0.31 -0.75 4.13 3.28 1ni5A1 VAL 61 HB 0.02 0.17 0.14 -0.04 2.12 2.41 1ni5A1 VAL 61 HG13 0.01 0.00 -0.10 -0.04 0.97 0.84 1ni5A1 VAL 61 HG23 0.16 0.08 0.08 -0.04 0.95 1.23 1ni5A1 THR 62 H 0.03 0.37 -0.14 -0.55 8.28 7.99 1ni5A1 THR 62 HA 0.02 0.03 0.38 -0.75 4.39 4.07 1ni5A1 THR 62 HB 0.04 0.10 0.19 -0.04 4.32 4.62 1ni5A1 THR 62 HG23 0.01 -0.01 -0.08 -0.04 1.22 1.10 1ni5A1 HIS 63 H 0.17 0.58 -0.14 -0.55 8.41 8.48 1ni5A1 HIS 63 HA 0.02 0.02 0.43 -0.75 4.63 4.35 1ni5A1 HIS 63 HB2 0.08 -0.04 0.07 -0.04 3.26 3.32 1ni5A1 HIS 63 HB3 0.09 0.09 0.17 -0.04 3.20 3.51 1ni5A1 HIS 63 HD2 0.04 -0.04 -0.09 -0.04 6.97 6.84 1ni5A1 HIS 63 HE1 0.15 0.12 0.02 -0.04 7.75 8.00 1ni5A1 CYS 64 H 0.15 0.55 -0.15 -0.55 8.50 8.50 1ni5A1 CYS 64 HA 0.51 0.01 0.44 -0.75 4.58 4.77 1ni5A1 CYS 64 HB2 0.01 0.16 0.14 -0.04 2.97 3.24 1ni5A1 CYS 64 HB3 0.38 0.00 0.00 -0.04 2.97 3.32 1ni5A1 GLU 65 H 0.08 0.39 -0.23 -0.55 8.60 8.29 1ni5A1 GLU 65 HA 0.08 0.08 0.49 -0.75 4.29 4.19 1ni5A1 GLU 65 HB2 0.03 0.10 0.15 -0.04 2.09 2.33 1ni5A1 GLU 65 HB3 0.03 -0.04 0.05 -0.04 1.99 2.00 1ni5A1 GLU 65 HG2 0.06 0.00 -0.02 -0.04 2.34 2.34 1ni5A1 GLU 65 HG3 0.04 0.31 -0.02 -0.04 2.34 2.63 1ni5A1 ASN 66 H -0.01 0.41 -0.14 -0.55 8.53 8.25 1ni5A1 ASN 66 HA -0.05 0.05 0.48 -0.75 4.76 4.49 1ni5A1 ASN 66 HB2 -0.18 0.08 0.17 -0.04 2.88 2.91 1ni5A1 ASN 66 HB3 -0.12 -0.03 0.04 -0.04 2.79 2.63 1ni5A1 ASN 66 HD21 -0.02 -0.05 -0.01 -0.04 7.03 6.91 1ni5A1 ASN 66 HD22 -0.03 -0.00 -0.02 -0.04 7.74 7.64 1ni5A1 VAL 67 H -0.11 0.49 -0.01 -0.55 8.24 8.07 1ni5A1 VAL 67 HA -0.47 0.04 0.37 -0.75 4.13 3.32 1ni5A1 VAL 67 HB -0.39 0.02 -0.04 -0.04 2.12 1.67 1ni5A1 VAL 67 HG13 -0.24 0.01 0.07 -0.04 0.97 0.76 1ni5A1 VAL 67 HG23 0.37 0.10 0.14 -0.04 0.95 1.51 1ni5A1 CYS 68 H 0.04 0.44 -0.21 -0.55 8.50 8.22 1ni5A1 CYS 68 HA 0.12 0.05 0.29 -0.75 4.58 4.28 1ni5A1 CYS 68 HB2 0.08 0.02 0.13 -0.04 2.97 3.16 1ni5A1 CYS 68 HB3 0.08 0.33 0.00 -0.04 2.97 3.34 1ni5A1 GLN 69 H 0.01 0.41 -0.24 -0.55 8.47 8.11 1ni5A1 GLN 69 HA 0.05 -0.02 0.46 -0.75 4.36 4.10 1ni5A1 GLN 69 HB2 0.02 0.05 0.17 -0.04 2.15 2.35 1ni5A1 GLN 69 HB3 -0.01 0.08 0.21 -0.04 2.02 2.26 1ni5A1 GLN 69 HG2 0.01 0.01 -0.16 -0.04 2.40 2.22 1ni5A1 GLN 69 HG3 0.02 -0.04 0.06 -0.04 2.39 2.39 1ni5A1 GLN 69 HE21 0.00 -0.05 -0.01 -0.04 6.97 6.87 1ni5A1 GLN 69 HE22 -0.00 0.01 -0.03 -0.04 7.69 7.63 1ni5A1 GLN 70 H -0.09 0.75 -0.02 -0.55 8.47 8.56 1ni5A1 GLN 70 HA -0.01 -0.05 0.40 -0.75 4.36 3.95 1ni5A1 GLN 70 HB2 -0.17 -0.02 0.11 -0.04 2.15 2.03 1ni5A1 GLN 70 HB3 -0.43 0.11 0.10 -0.04 2.02 1.76 1ni5A1 GLN 70 HG2 -0.21 -0.06 0.01 -0.04 2.40 2.09 1ni5A1 GLN 70 HG3 -0.09 0.04 -0.01 -0.04 2.39 2.30 1ni5A1 GLN 70 HE21 0.02 -0.06 0.05 -0.04 6.97 6.94 1ni5A1 GLN 70 HE22 0.06 0.05 0.10 -0.04 7.69 7.86 1ni5A1 TRP 71 H 0.12 0.22 -0.86 -0.55 7.97 6.90 1ni5A1 TRP 71 HA 0.03 0.13 0.87 -0.75 4.62 4.90 1ni5A1 TRP 71 HB2 -0.00 0.08 0.03 -0.04 3.23 3.30 1ni5A1 TRP 71 HB3 0.02 -0.05 0.07 -0.04 3.23 3.22 1ni5A1 TRP 71 HD1 0.06 0.15 -0.10 -0.04 7.22 7.29 1ni5A1 TRP 71 HE1 0.10 -0.01 -0.04 -0.04 10.20 10.20 1ni5A1 TRP 71 HE3 -0.07 0.01 -0.19 -0.04 7.59 7.30 1ni5A1 TRP 71 HZ2 0.03 0.02 -0.01 -0.04 7.44 7.43 1ni5A1 TRP 71 HZ3 0.01 -0.07 -0.08 -0.04 7.13 6.95 1ni5A1 TRP 71 HH2 0.16 -0.01 0.01 -0.04 7.19 7.31 1ni5A1 GLN 72 H 0.14 0.40 -0.12 -0.55 8.47 8.34 1ni5A1 GLN 72 HA 0.08 -0.09 0.38 -0.75 4.36 3.98 1ni5A1 GLN 72 HB2 0.08 0.20 0.04 -0.04 2.15 2.43 1ni5A1 GLN 72 HB3 0.06 -0.09 0.18 -0.04 2.02 2.12 1ni5A1 GLN 72 HG2 0.10 0.07 -0.23 -0.04 2.40 2.30 1ni5A1 GLN 72 HG3 0.06 -0.05 -0.06 -0.04 2.39 2.30 1ni5A1 GLN 72 HE21 0.04 -0.13 0.03 -0.04 6.97 6.87 1ni5A1 GLN 72 HE22 0.06 0.29 0.07 -0.04 7.69 8.07 1ni5A1 VAL 73 H 0.10 0.25 -0.11 -0.55 8.24 7.92 1ni5A1 VAL 73 HA 0.06 0.24 0.90 -0.75 4.13 4.57 1ni5A1 VAL 73 HB 0.10 -0.15 0.01 -0.04 2.12 2.04 1ni5A1 VAL 73 HG13 0.04 0.09 -0.16 -0.04 0.97 0.89 1ni5A1 VAL 73 HG23 0.10 0.04 -0.30 -0.04 0.95 0.74 1ni5A1 PRO 74 HA 0.05 -0.01 0.45 -0.51 4.44 4.42 1ni5A1 PRO 74 HB2 0.05 -0.01 0.04 -0.04 2.28 2.31 1ni5A1 PRO 74 HB3 0.04 0.00 0.13 -0.04 2.02 2.16 1ni5A1 PRO 74 HG2 0.05 -0.07 0.25 -0.04 2.03 2.22 1ni5A1 PRO 74 HG3 0.04 0.03 0.12 -0.04 2.03 2.18 1ni5A1 PRO 74 HD2 0.04 0.33 0.39 -0.04 3.68 4.40 1ni5A1 PRO 74 HD3 0.04 0.09 0.18 -0.04 3.65 3.91 1ni5A1 LEU 75 H 0.07 0.11 0.15 -0.55 8.37 8.15 1ni5A1 LEU 75 HA 0.10 0.37 1.02 -0.75 4.35 5.10 1ni5A1 LEU 75 HB2 0.11 0.13 -0.16 -0.04 1.64 1.69 1ni5A1 LEU 75 HB3 0.10 -0.08 0.11 -0.04 1.64 1.73 1ni5A1 LEU 75 HG 0.16 -0.02 -0.44 -0.04 1.64 1.30 1ni5A1 LEU 75 HD13 0.26 0.04 -0.20 -0.04 0.93 0.98 1ni5A1 LEU 75 HD23 0.16 0.01 -0.21 -0.04 0.89 0.81 1ni5A1 VAL 76 H 0.11 0.55 0.34 -0.55 8.24 8.70 1ni5A1 VAL 76 HA 0.09 0.06 0.66 -0.75 4.13 4.19 1ni5A1 VAL 76 HB 0.11 0.02 0.15 -0.04 2.12 2.37 1ni5A1 VAL 76 HG13 0.09 -0.02 -0.05 -0.04 0.97 0.96 1ni5A1 VAL 76 HG23 0.07 0.03 0.01 -0.04 0.95 1.03 1ni5A1 VAL 77 H 0.10 0.15 0.10 -0.55 8.24 8.04 1ni5A1 VAL 77 HA 0.20 0.38 1.08 -0.75 4.13 5.04 1ni5A1 VAL 77 HB 0.09 -0.04 0.19 -0.04 2.12 2.32 1ni5A1 VAL 77 HG13 0.16 -0.02 -0.07 -0.04 0.97 1.00 1ni5A1 VAL 77 HG23 0.12 0.04 -0.23 -0.04 0.95 0.84 1ni5A1 GLU 78 H 0.14 0.25 0.04 -0.55 8.60 8.49 1ni5A1 GLU 78 HA 0.08 0.04 0.52 -0.75 4.29 4.18 1ni5A1 GLU 78 HB2 0.10 0.10 0.08 -0.04 2.09 2.33 1ni5A1 GLU 78 HB3 0.08 -0.05 0.06 -0.04 1.99 2.04 1ni5A1 GLU 78 HG2 0.04 0.02 0.03 -0.04 2.34 2.40 1ni5A1 GLU 78 HG3 0.06 -0.16 0.08 -0.04 2.34 2.28 1ni5A1 ARG 79 H 0.06 0.12 0.21 -0.55 8.46 8.30 1ni5A1 ARG 79 HA 0.18 0.32 0.99 -0.75 4.34 5.07 1ni5A1 ARG 79 HB2 -0.01 -0.03 0.13 -0.04 1.90 1.95 1ni5A1 ARG 79 HB3 -0.05 -0.03 0.18 -0.04 1.80 1.85 1ni5A1 ARG 79 HG2 -0.27 -0.02 -0.00 -0.04 1.67 1.34 1ni5A1 ARG 79 HG3 -0.03 0.13 -0.03 -0.04 1.67 1.69 1ni5A1 ARG 79 HD2 -0.09 0.01 0.02 -0.04 3.22 3.12 1ni5A1 ARG 79 HD3 -0.22 -0.03 0.01 -0.04 3.22 2.94 1ni5A1 VAL 80 H 0.08 -0.02 -0.24 -0.55 8.24 7.51 1ni5A1 VAL 80 HA 0.05 -0.02 0.32 -0.75 4.13 3.73 1ni5A1 VAL 80 HB 0.02 -0.02 -0.12 -0.04 2.12 1.96 1ni5A1 VAL 80 HG13 0.01 -0.01 -0.14 -0.04 0.97 0.79 1ni5A1 VAL 80 HG23 0.02 0.01 0.01 -0.04 0.95 0.95 1ni5A1 GLN 81 H 0.05 0.20 0.20 -0.55 8.47 8.38 1ni5A1 GLN 81 HA 0.10 -0.02 0.95 -0.75 4.36 4.64 1ni5A1 GLN 81 HB2 0.07 -0.11 0.06 -0.04 2.15 2.13 1ni5A1 GLN 81 HB3 0.09 0.22 -0.04 -0.04 2.02 2.25 1ni5A1 GLN 81 HG2 0.04 -0.03 -0.07 -0.04 2.40 2.30 1ni5A1 GLN 81 HG3 0.04 0.01 -0.01 -0.04 2.39 2.39 1ni5A1 GLN 81 HE21 0.03 0.03 0.08 -0.04 6.97 7.06 1ni5A1 GLN 81 HE22 0.03 -0.01 0.18 -0.04 7.69 7.84 1ni5A1 LEU 82 H 0.06 0.14 0.09 -0.55 8.37 8.11 1ni5A1 LEU 82 HA 0.03 0.08 0.47 -0.75 4.35 4.17 1ni5A1 LEU 82 HB2 0.02 0.23 -0.13 -0.04 1.64 1.72 1ni5A1 LEU 82 HB3 0.02 -0.05 -0.11 -0.04 1.64 1.46 1ni5A1 LEU 82 HG 0.02 -0.09 -0.24 -0.04 1.64 1.29 1ni5A1 LEU 82 HD13 0.02 -0.01 0.03 -0.04 0.93 0.92 1ni5A1 LEU 82 HD23 0.01 0.02 -0.05 -0.04 0.89 0.84 1ni5A1 ALA 83 H 0.03 0.29 0.00 -0.55 8.40 8.17 1ni5A1 ALA 83 HA 0.03 0.03 0.42 -0.75 4.34 4.07 1ni5A1 ALA 83 HB3 0.04 0.04 0.00 -0.04 1.41 1.45 1ni5A1 GLN 84 H 0.03 0.12 0.01 -0.55 8.47 8.08 1ni5A1 GLN 84 HA 0.02 0.27 0.88 -0.75 4.36 4.78 1ni5A1 GLN 84 HB2 0.02 -0.02 0.14 -0.04 2.15 2.25 1ni5A1 GLN 84 HB3 0.02 0.09 0.19 -0.04 2.02 2.27 1ni5A1 GLN 84 HG2 0.02 0.14 -0.09 -0.04 2.40 2.43 1ni5A1 GLN 84 HG3 0.02 -0.17 -0.33 -0.04 2.39 1.86 1ni5A1 GLN 84 HE21 0.01 0.06 -0.01 -0.04 6.97 7.00 1ni5A1 GLN 84 HE22 0.01 -0.06 -0.04 -0.04 7.69 7.56 1ni5A1 GLU 85 H 0.04 0.13 -0.10 -0.55 8.60 8.11 1ni5A1 GLU 85 HA 0.04 0.01 0.31 -0.75 4.29 3.89 1ni5A1 GLU 85 HB2 0.02 -0.05 -0.14 -0.04 2.09 1.88 1ni5A1 GLU 85 HB3 0.02 0.27 0.04 -0.04 1.99 2.28 1ni5A1 GLU 85 HG2 0.01 0.01 0.02 -0.04 2.34 2.34 1ni5A1 GLU 85 HG3 0.01 0.03 0.12 -0.04 2.34 2.47 1ni5A1 GLY 86 H 0.03 -0.10 -0.96 -0.55 8.43 6.85 1ni5A1 GLY 86 HA2 0.02 0.17 0.42 -0.51 4.01 4.11 1ni5A1 GLY 86 HA3 0.03 -0.03 0.31 -0.51 4.01 3.81 1ni5A1 LEU 87 H 0.03 0.14 0.08 -0.55 8.37 8.08 1ni5A1 LEU 87 HA 0.05 0.09 0.52 -0.75 4.35 4.26 1ni5A1 LEU 87 HB2 0.04 -0.03 0.15 -0.04 1.64 1.75 1ni5A1 LEU 87 HB3 0.05 0.02 -0.02 -0.04 1.64 1.64 1ni5A1 LEU 87 HG 0.02 -0.04 0.06 -0.04 1.64 1.64 1ni5A1 LEU 87 HD13 0.02 0.03 -0.01 -0.04 0.93 0.93 1ni5A1 LEU 87 HD23 0.02 0.03 -0.03 -0.04 0.89 0.87 1ni5A1 GLY 88 H 0.14 0.21 0.13 -0.55 8.43 8.36 1ni5A1 GLY 88 HA2 0.20 0.08 0.18 -0.51 4.01 3.96 1ni5A1 GLY 88 HA3 0.55 0.01 0.37 -0.51 4.01 4.43 1ni5A1 ILE 89 H -0.14 0.18 0.14 -0.55 8.25 7.87 1ni5A1 ILE 89 HA -0.00 0.03 0.46 -0.75 4.18 3.91 1ni5A1 ILE 89 HB -0.24 -0.03 0.16 -0.04 1.89 1.74 1ni5A1 ILE 89 HG12 -0.10 0.03 0.07 -0.04 1.49 1.45 1ni5A1 ILE 89 HG13 -0.43 -0.04 0.15 -0.04 1.21 0.84 1ni5A1 ILE 89 HG23 -0.00 0.02 -0.09 -0.04 0.93 0.82 1ni5A1 ILE 89 HD13 -0.26 0.02 0.04 -0.04 0.88 0.64 1ni5A1 GLU 90 H 0.14 0.09 -0.11 -0.55 8.60 8.17 1ni5A1 GLU 90 HA 0.06 0.10 0.30 -0.75 4.29 4.00 1ni5A1 GLU 90 HB2 0.15 0.02 0.04 -0.04 2.09 2.25 1ni5A1 GLU 90 HB3 0.09 0.09 0.14 -0.04 1.99 2.26 1ni5A1 GLU 90 HG2 0.23 -0.05 0.06 -0.04 2.34 2.53 1ni5A1 GLU 90 HG3 0.16 -0.14 -0.10 -0.04 2.34 2.22 1ni5A1 ALA 91 H 0.05 0.57 -0.76 -0.55 8.40 7.72 1ni5A1 ALA 91 HA 0.04 0.11 0.42 -0.75 4.34 4.16 1ni5A1 ALA 91 HB3 0.05 0.04 -0.17 -0.04 1.41 1.29 1ni5A1 GLN 92 H 0.05 0.70 0.11 -0.55 8.47 8.78 1ni5A1 GLN 92 HA 0.02 0.03 0.41 -0.75 4.36 4.08 1ni5A1 GLN 92 HB2 0.04 0.36 0.27 -0.04 2.15 2.77 1ni5A1 GLN 92 HB3 0.03 -0.15 0.19 -0.04 2.02 2.06 1ni5A1 GLN 92 HG2 0.03 -0.04 -0.12 -0.04 2.40 2.23 1ni5A1 GLN 92 HG3 0.01 0.02 -0.24 -0.04 2.39 2.14 1ni5A1 GLN 92 HE21 0.02 0.07 -0.07 -0.04 6.97 6.95 1ni5A1 GLN 92 HE22 0.03 -0.26 -0.16 -0.04 7.69 7.26 1ni5A1 ALA 93 H 0.00 0.16 0.10 -0.55 8.40 8.12 1ni5A1 ALA 93 HA -0.12 0.06 0.40 -0.75 4.34 3.91 1ni5A1 ALA 93 HB3 -0.12 0.03 0.09 -0.04 1.41 1.37 1ni5A1 ARG 94 H -0.01 0.22 -0.16 -0.55 8.46 7.95 1ni5A1 ARG 94 HA -0.02 -0.01 0.29 -0.75 4.34 3.84 1ni5A1 ARG 94 HB2 0.05 0.11 -0.05 -0.04 1.90 1.97 1ni5A1 ARG 94 HB3 0.15 0.06 -0.07 -0.04 1.80 1.91 1ni5A1 ARG 94 HG2 0.06 -0.03 -0.03 -0.04 1.67 1.63 1ni5A1 ARG 94 HG3 0.04 -0.04 -0.02 -0.04 1.67 1.61 1ni5A1 ARG 94 HD2 0.06 -0.09 -0.08 -0.04 3.22 3.07 1ni5A1 ARG 94 HD3 0.05 0.11 -0.18 -0.04 3.22 3.16 1ni5A1 GLN 95 H 0.01 0.45 -0.43 -0.55 8.47 7.96 1ni5A1 GLN 95 HA 0.10 0.08 0.49 -0.75 4.36 4.27 1ni5A1 GLN 95 HB2 0.01 0.17 0.19 -0.04 2.15 2.49 1ni5A1 GLN 95 HB3 0.03 -0.03 -0.01 -0.04 2.02 1.97 1ni5A1 GLN 95 HG2 0.04 -0.02 -0.01 -0.04 2.40 2.36 1ni5A1 GLN 95 HG3 0.03 0.21 0.05 -0.04 2.39 2.63 1ni5A1 GLN 95 HE21 0.02 -0.01 -0.02 -0.04 6.97 6.92 1ni5A1 GLN 95 HE22 0.02 -0.01 -0.03 -0.04 7.69 7.64 1ni5A1 ALA 96 H -0.05 0.40 0.05 -0.55 8.40 8.26 1ni5A1 ALA 96 HA -0.04 0.03 0.34 -0.75 4.34 3.92 1ni5A1 ALA 96 HB3 -0.09 0.00 0.02 -0.04 1.41 1.30 1ni5A1 ARG 97 H -0.25 0.72 -0.26 -0.55 8.46 8.12 1ni5A1 ARG 97 HA -0.49 0.01 0.35 -0.75 4.34 3.47 1ni5A1 ARG 97 HB2 -0.48 0.01 -0.03 -0.04 1.90 1.36 1ni5A1 ARG 97 HB3 -0.62 0.09 0.03 -0.04 1.80 1.26 1ni5A1 ARG 97 HG2 -1.40 0.02 -0.12 -0.04 1.67 0.12 1ni5A1 ARG 97 HG3 -0.42 -0.02 -0.05 -0.04 1.67 1.14 1ni5A1 ARG 97 HD2 -0.37 0.05 -0.10 -0.04 3.22 2.76 1ni5A1 ARG 97 HD3 -0.02 -0.03 -0.08 -0.04 3.22 3.05 1ni5A1 TYR 98 H -0.14 0.54 -0.06 -0.55 8.29 8.09 1ni5A1 TYR 98 HA -0.15 0.02 0.36 -0.75 4.56 4.03 1ni5A1 TYR 98 HB2 0.05 0.12 0.16 -0.04 3.06 3.35 1ni5A1 TYR 98 HB3 0.39 0.00 0.01 -0.04 2.98 3.34 1ni5A1 TYR 98 HD2 -0.37 0.31 0.06 -0.04 7.15 7.10 1ni5A1 TYR 98 HE2 -0.13 -0.04 -0.06 -0.04 6.85 6.59 1ni5A1 GLN 99 H 0.02 0.52 -0.39 -0.55 8.47 8.07 1ni5A1 GLN 99 HA 0.11 0.07 0.49 -0.75 4.36 4.28 1ni5A1 GLN 99 HB2 -0.00 0.08 0.15 -0.04 2.15 2.33 1ni5A1 GLN 99 HB3 0.03 -0.05 -0.00 -0.04 2.02 1.95 1ni5A1 GLN 99 HG2 0.05 -0.01 -0.01 -0.04 2.40 2.39 1ni5A1 GLN 99 HG3 0.07 0.14 -0.01 -0.04 2.39 2.54 1ni5A1 GLN 99 HE21 0.01 -0.05 -0.06 -0.04 6.97 6.84 1ni5A1 GLN 99 HE22 0.02 0.02 -0.04 -0.04 7.69 7.64 1ni5A1 ALA 100 H -0.12 0.62 -0.08 -0.55 8.40 8.27 1ni5A1 ALA 100 HA 0.02 -0.07 0.35 -0.75 4.34 3.89 1ni5A1 ALA 100 HB3 -0.13 0.01 0.10 -0.04 1.41 1.35 1ni5A1 PHE 101 H -0.15 0.48 -0.33 -0.55 8.34 7.79 1ni5A1 PHE 101 HA 0.06 0.00 0.27 -0.75 4.62 4.19 1ni5A1 PHE 101 HB2 0.18 0.13 0.06 -0.04 3.15 3.48 1ni5A1 PHE 101 HB3 0.09 0.01 -0.12 -0.04 3.06 3.01 1ni5A1 PHE 101 HD2 -0.29 0.02 -0.14 -0.04 7.28 6.82 1ni5A1 PHE 101 HE2 -0.47 -0.03 -0.12 -0.04 7.38 6.72 1ni5A1 PHE 101 HZ -0.25 -0.11 -0.08 -0.04 7.32 6.83 1ni5A1 ALA 102 H 0.36 0.46 -0.24 -0.55 8.40 8.44 1ni5A1 ALA 102 HA 0.19 0.03 0.33 -0.75 4.34 4.14 1ni5A1 ALA 102 HB3 0.05 -0.01 0.15 -0.04 1.41 1.56 1ni5A1 ARG 103 H 0.10 0.78 -0.05 -0.55 8.46 8.74 1ni5A1 ARG 103 HA 0.05 -0.01 0.36 -0.75 4.34 3.98 1ni5A1 ARG 103 HB2 0.05 0.04 0.06 -0.04 1.90 2.01 1ni5A1 ARG 103 HB3 0.07 -0.03 0.13 -0.04 1.80 1.93 1ni5A1 ARG 103 HG2 0.04 0.03 -0.06 -0.04 1.67 1.64 1ni5A1 ARG 103 HG3 0.03 -0.04 0.00 -0.04 1.67 1.63 1ni5A1 ARG 103 HD2 0.05 -0.00 -0.07 -0.04 3.22 3.16 1ni5A1 ARG 103 HD3 0.03 -0.05 -0.03 -0.04 3.22 3.14 1ni5A1 THR 104 H 0.11 0.45 -0.12 -0.55 8.28 8.18 1ni5A1 THR 104 HA 0.07 0.05 0.42 -0.75 4.39 4.18 1ni5A1 THR 104 HB 0.10 -0.07 0.18 -0.04 4.32 4.49 1ni5A1 THR 104 HG23 0.08 -0.06 -0.01 -0.04 1.22 1.19 1ni5A1 LEU 105 H 0.08 0.57 -0.46 -0.55 8.37 8.02 1ni5A1 LEU 105 HA 0.08 0.01 0.96 -0.75 4.35 4.64 1ni5A1 LEU 105 HB2 0.15 0.20 -0.14 -0.04 1.64 1.81 1ni5A1 LEU 105 HB3 0.11 0.13 0.11 -0.04 1.64 1.95 1ni5A1 LEU 105 HG 0.08 0.09 -0.10 -0.04 1.64 1.67 1ni5A1 LEU 105 HD13 0.06 -0.04 -0.14 -0.04 0.93 0.76 1ni5A1 LEU 105 HD23 0.20 -0.04 -0.10 -0.04 0.89 0.90 1ni5A1 LEU 106 H 0.05 0.06 0.06 -0.55 8.37 8.00 1ni5A1 LEU 106 HA 0.04 0.12 0.48 -0.75 4.35 4.23 1ni5A1 LEU 106 HB2 0.04 -0.05 -0.02 -0.04 1.64 1.57 1ni5A1 LEU 106 HB3 0.03 0.08 0.05 -0.04 1.64 1.76 1ni5A1 LEU 106 HG 0.04 -0.01 -0.03 -0.04 1.64 1.60 1ni5A1 LEU 106 HD13 0.03 -0.01 -0.04 -0.04 0.93 0.87 1ni5A1 LEU 106 HD23 0.03 0.00 -0.04 -0.04 0.89 0.84 1ni5A1 PRO 107 HA 0.02 0.11 0.66 -0.51 4.44 4.72 1ni5A1 PRO 107 HB2 0.01 0.02 0.05 -0.04 2.28 2.32 1ni5A1 PRO 107 HB3 0.02 0.06 0.13 -0.04 2.02 2.18 1ni5A1 PRO 107 HG2 0.02 0.01 0.19 -0.04 2.03 2.21 1ni5A1 PRO 107 HG3 0.02 0.01 0.12 -0.04 2.03 2.14 1ni5A1 PRO 107 HD2 0.02 0.03 0.24 -0.04 3.68 3.94 1ni5A1 PRO 107 HD3 0.02 0.19 0.21 -0.04 3.65 4.03 1ni5A1 GLY 108 H 0.02 0.25 0.21 -0.55 8.43 8.37 1ni5A1 GLY 108 HA2 0.02 0.00 0.35 -0.51 4.01 3.88 1ni5A1 GLY 108 HA3 0.02 0.13 0.74 -0.51 4.01 4.39 1ni5A1 GLU 109 H 0.03 0.25 -0.33 -0.55 8.60 8.01 1ni5A1 GLU 109 HA 0.04 0.17 0.71 -0.75 4.29 4.45 1ni5A1 GLU 109 HB2 0.04 -0.10 -0.17 -0.04 2.09 1.81 1ni5A1 GLU 109 HB3 0.04 0.11 -0.02 -0.04 1.99 2.08 1ni5A1 GLU 109 HG2 0.03 0.06 -0.42 -0.04 2.34 1.97 1ni5A1 GLU 109 HG3 0.04 -0.07 -0.43 -0.04 2.34 1.84 1ni5A1 VAL 110 H 0.03 0.96 0.48 -0.55 8.24 9.16 1ni5A1 VAL 110 HA 0.03 0.14 0.93 -0.75 4.13 4.48 1ni5A1 VAL 110 HB 0.01 -0.02 0.13 -0.04 2.12 2.20 1ni5A1 VAL 110 HG13 -0.03 0.00 -0.23 -0.04 0.97 0.67 1ni5A1 VAL 110 HG23 0.02 -0.00 0.00 -0.04 0.95 0.93 1ni5A1 LEU 111 H 0.03 0.38 0.29 -0.55 8.37 8.53 1ni5A1 LEU 111 HA -0.07 0.18 0.75 -0.75 4.35 4.45 1ni5A1 LEU 111 HB2 0.03 0.05 0.05 -0.04 1.64 1.73 1ni5A1 LEU 111 HB3 0.01 0.06 0.18 -0.04 1.64 1.85 1ni5A1 LEU 111 HG -0.24 -0.07 -0.37 -0.04 1.64 0.92 1ni5A1 LEU 111 HD13 -0.48 0.05 0.01 -0.04 0.93 0.47 1ni5A1 LEU 111 HD23 -0.33 -0.02 -0.12 -0.04 0.89 0.38 1ni5A1 VAL 112 H -0.14 0.63 0.42 -0.55 8.24 8.60 1ni5A1 VAL 112 HA -0.12 0.40 1.06 -0.75 4.13 4.72 1ni5A1 VAL 112 HB -0.12 -0.06 0.03 -0.04 2.12 1.93 1ni5A1 VAL 112 HG13 -0.15 -0.02 -0.17 -0.04 0.97 0.58 1ni5A1 VAL 112 HG23 -0.14 0.02 -0.20 -0.04 0.95 0.59 1ni5A1 THR 113 H -0.12 0.56 0.32 -0.55 8.28 8.49 1ni5A1 THR 113 HA -0.14 0.16 1.07 -0.75 4.39 4.72 1ni5A1 THR 113 HB -0.09 -0.12 0.05 -0.04 4.32 4.12 1ni5A1 THR 113 HG23 -0.19 0.04 -0.19 -0.04 1.22 0.83 1ni5A1 ALA 114 H -0.05 0.16 0.04 -0.55 8.40 8.00 1ni5A1 ALA 114 HA -0.06 0.22 0.69 -0.75 4.34 4.45 1ni5A1 ALA 114 HB3 -0.01 -0.01 -0.13 -0.04 1.41 1.21 1ni5A1 GLN 115 H -0.05 0.30 -0.47 -0.55 8.47 7.71 1ni5A1 GLN 115 HA -0.09 -0.03 0.57 -0.75 4.36 4.06 1ni5A1 GLN 115 HB2 -0.05 0.11 -0.04 -0.04 2.15 2.14 1ni5A1 GLN 115 HB3 -0.07 0.02 -0.10 -0.04 2.02 1.84 1ni5A1 GLN 115 HG2 -0.03 -0.03 -0.08 -0.04 2.40 2.22 1ni5A1 GLN 115 HG3 -0.03 -0.14 -0.20 -0.04 2.39 1.97 1ni5A1 GLN 115 HE21 0.01 0.11 -0.12 -0.04 6.97 6.92 1ni5A1 GLN 115 HE22 -0.02 -0.00 -0.13 -0.04 7.69 7.50 1ni5A1 HIS 116 H -0.41 -0.02 0.11 -0.55 8.41 7.55 1ni5A1 HIS 116 HA -0.06 0.49 0.85 -0.75 4.63 5.15 1ni5A1 HIS 116 HB2 -0.07 0.22 0.17 -0.04 3.26 3.55 1ni5A1 HIS 116 HB3 -0.08 0.05 -0.14 -0.04 3.20 2.99 1ni5A1 HIS 116 HD2 -0.07 0.18 0.01 -0.04 6.97 7.04 1ni5A1 HIS 116 HE1 -0.02 -0.01 0.03 -0.04 7.75 7.70 1ni5A1 LEU 117 H 0.12 0.59 0.06 -0.55 8.37 8.59 1ni5A1 LEU 117 HA -0.01 0.23 0.42 -0.75 4.35 4.24 1ni5A1 LEU 117 HB2 0.02 0.25 -0.26 -0.04 1.64 1.60 1ni5A1 LEU 117 HB3 0.09 -0.26 0.07 -0.04 1.64 1.49 1ni5A1 LEU 117 HG 0.00 -0.14 -0.35 -0.04 1.64 1.11 1ni5A1 LEU 117 HD13 -0.04 0.05 0.07 -0.04 0.93 0.97 1ni5A1 LEU 117 HD23 -0.02 -0.01 -0.13 -0.04 0.89 0.68 1ni5A1 ASP 118 H 0.20 0.09 -0.14 -0.55 8.40 8.00 1ni5A1 ASP 118 HA 0.02 0.04 0.44 -0.75 4.63 4.37 1ni5A1 ASP 118 HB2 -0.06 -0.01 0.07 -0.04 2.71 2.67 1ni5A1 ASP 118 HB3 0.00 0.05 0.03 -0.04 2.70 2.74 1ni5A1 ASP 119 H -0.25 0.54 -0.23 -0.55 8.40 7.91 1ni5A1 ASP 119 HA -0.08 0.00 0.54 -0.75 4.63 4.34 1ni5A1 ASP 119 HB2 -0.13 0.25 0.01 -0.04 2.71 2.80 1ni5A1 ASP 119 HB3 -0.08 0.02 0.01 -0.04 2.70 2.61 1ni5A1 GLN 120 H -0.05 0.38 -0.13 -0.55 8.47 8.12 1ni5A1 GLN 120 HA 0.00 0.08 0.39 -0.75 4.36 4.08 1ni5A1 GLN 120 HB2 -0.03 0.16 0.23 -0.04 2.15 2.47 1ni5A1 GLN 120 HB3 -0.02 -0.05 -0.05 -0.04 2.02 1.86 1ni5A1 GLN 120 HG2 -0.03 -0.00 -0.07 -0.04 2.40 2.26 1ni5A1 GLN 120 HG3 -0.03 0.06 -0.00 -0.04 2.39 2.37 1ni5A1 GLN 120 HE21 -0.00 0.15 0.02 -0.04 6.97 7.10 1ni5A1 GLN 120 HE22 -0.02 -0.03 -0.01 -0.04 7.69 7.59 1ni5A1 CYS 121 H -0.01 0.43 -0.15 -0.55 8.50 8.22 1ni5A1 CYS 121 HA -0.02 0.06 0.39 -0.75 4.58 4.26 1ni5A1 CYS 121 HB2 -0.02 0.05 0.15 -0.04 2.97 3.11 1ni5A1 CYS 121 HB3 0.03 0.10 0.16 -0.04 2.97 3.23 1ni5A1 GLU 122 H 0.02 0.47 -0.13 -0.55 8.60 8.42 1ni5A1 GLU 122 HA 0.06 -0.04 0.42 -0.75 4.29 3.98 1ni5A1 GLU 122 HB2 0.00 0.09 0.23 -0.04 2.09 2.37 1ni5A1 GLU 122 HB3 0.03 -0.06 0.07 -0.04 1.99 1.99 1ni5A1 GLU 122 HG2 0.03 -0.13 0.08 -0.04 2.34 2.28 1ni5A1 GLU 122 HG3 0.02 0.14 0.15 -0.04 2.34 2.60 1ni5A1 THR 123 H 0.03 0.67 -0.18 -0.55 8.28 8.25 1ni5A1 THR 123 HA 0.02 -0.02 0.38 -0.75 4.39 4.02 1ni5A1 THR 123 HB 0.03 0.11 0.14 -0.04 4.32 4.57 1ni5A1 THR 123 HG23 -0.01 0.00 -0.09 -0.04 1.22 1.08 1ni5A1 PHE 124 H 0.18 0.49 -0.25 -0.55 8.34 8.20 1ni5A1 PHE 124 HA -0.02 0.08 0.37 -0.75 4.62 4.30 1ni5A1 PHE 124 HB2 -0.05 0.17 0.13 -0.04 3.15 3.37 1ni5A1 PHE 124 HB3 -0.03 -0.00 0.18 -0.04 3.06 3.17 1ni5A1 PHE 124 HD2 -0.03 0.01 -0.13 -0.04 7.28 7.09 1ni5A1 PHE 124 HE2 -0.04 0.02 -0.09 -0.04 7.38 7.23 1ni5A1 PHE 124 HZ -0.05 -0.02 -0.06 -0.04 7.32 7.14 1ni5A1 LEU 125 H 0.23 0.65 -0.01 -0.55 8.37 8.69 1ni5A1 LEU 125 HA 0.19 -0.01 0.36 -0.75 4.35 4.14 1ni5A1 LEU 125 HB2 0.12 0.11 0.18 -0.04 1.64 2.00 1ni5A1 LEU 125 HB3 0.08 -0.04 -0.04 -0.04 1.64 1.60 1ni5A1 LEU 125 HG 0.13 -0.02 0.01 -0.04 1.64 1.72 1ni5A1 LEU 125 HD13 0.29 0.03 0.00 -0.04 0.93 1.22 1ni5A1 LEU 125 HD23 0.12 -0.02 -0.07 -0.04 0.89 0.88 1ni5A1 LEU 126 H 0.05 0.65 -0.21 -0.55 8.37 8.31 1ni5A1 LEU 126 HA 0.03 -0.05 0.35 -0.75 4.35 3.92 1ni5A1 LEU 126 HB2 0.01 0.16 0.13 -0.04 1.64 1.90 1ni5A1 LEU 126 HB3 0.01 -0.03 -0.02 -0.04 1.64 1.56 1ni5A1 LEU 126 HG 0.05 0.10 0.03 -0.04 1.64 1.78 1ni5A1 LEU 126 HD13 0.04 -0.04 -0.06 -0.04 0.93 0.83 1ni5A1 LEU 126 HD23 0.06 -0.04 -0.06 -0.04 0.89 0.81 1ni5A1 ALA 127 H -0.06 0.59 -0.20 -0.55 8.40 8.19 1ni5A1 ALA 127 HA -0.07 -0.01 0.41 -0.75 4.34 3.91 1ni5A1 ALA 127 HB3 -0.21 0.02 0.07 -0.04 1.41 1.24 1ni5A1 LEU 128 H -0.12 0.69 -0.07 -0.55 8.37 8.33 1ni5A1 LEU 128 HA -0.10 0.04 0.43 -0.75 4.35 3.96 1ni5A1 LEU 128 HB2 -0.01 0.09 0.09 -0.04 1.64 1.77 1ni5A1 LEU 128 HB3 0.05 0.06 0.15 -0.04 1.64 1.86 1ni5A1 LEU 128 HG 0.05 0.01 0.01 -0.04 1.64 1.67 1ni5A1 LEU 128 HD13 0.19 -0.02 -0.04 -0.04 0.93 1.03 1ni5A1 LEU 128 HD23 0.03 -0.02 -0.06 -0.04 0.89 0.80 1ni5A1 LYS 129 H 0.01 0.77 -0.00 -0.55 8.42 8.65 1ni5A1 LYS 129 HA 0.02 0.01 0.39 -0.75 4.32 3.99 1ni5A1 LYS 129 HB2 0.04 -0.07 0.14 -0.04 1.87 1.94 1ni5A1 LYS 129 HB3 0.05 -0.01 0.09 -0.04 1.79 1.87 1ni5A1 LYS 129 HG2 0.05 -0.16 -0.01 -0.04 1.46 1.30 1ni5A1 LYS 129 HG3 0.02 0.44 0.05 -0.04 1.46 1.93 1ni5A1 LYS 129 HD2 0.02 0.04 -0.15 -0.04 1.69 1.56 1ni5A1 LYS 129 HD3 0.04 -0.11 0.00 -0.04 1.68 1.57 1ni5A1 LYS 129 HE2 0.03 -0.13 -0.03 -0.04 2.99 2.82 1ni5A1 LYS 129 HE3 0.01 0.22 -0.12 -0.04 2.99 3.06 1ni5A1 ARG 130 H -0.02 0.22 -1.20 -0.55 8.46 6.90 1ni5A1 ARG 130 HA -0.00 0.07 0.77 -0.75 4.34 4.42 1ni5A1 ARG 130 HB2 -0.01 0.06 0.02 -0.04 1.90 1.92 1ni5A1 ARG 130 HB3 -0.04 0.24 0.13 -0.04 1.80 2.09 1ni5A1 ARG 130 HG2 -0.02 -0.06 0.03 -0.04 1.67 1.58 1ni5A1 ARG 130 HG3 -0.01 -0.05 0.09 -0.04 1.67 1.66 1ni5A1 ARG 130 HD2 -0.03 0.00 0.00 -0.04 3.22 3.15 1ni5A1 ARG 130 HD3 -0.02 -0.06 -0.00 -0.04 3.22 3.09 1ni5A1 GLY 131 H -0.02 0.62 -0.03 -0.55 8.43 8.45 1ni5A1 GLY 131 HA2 -0.02 0.06 0.39 -0.51 4.01 3.93 1ni5A1 GLY 131 HA3 -0.01 -0.05 0.42 -0.51 4.01 3.86 1ni5A1 SER 132 H -0.07 0.41 -0.03 -0.55 8.46 8.22 1ni5A1 SER 132 HA -0.05 0.04 0.61 -0.75 4.49 4.34 1ni5A1 SER 132 HB2 -0.08 -0.14 0.07 -0.04 3.95 3.77 1ni5A1 SER 132 HB3 -0.06 0.05 0.01 -0.04 3.93 3.88 1ni5A1 GLY 133 H -0.05 0.03 0.15 -0.55 8.43 8.01 1ni5A1 GLY 133 HA2 -0.05 0.21 0.53 -0.51 4.01 4.19 1ni5A1 GLY 133 HA3 -0.04 0.01 0.38 -0.51 4.01 3.85 1ni5A1 PRO 134 HA -0.05 0.09 0.33 -0.51 4.44 4.31 1ni5A1 PRO 134 HB2 -0.03 0.02 0.05 -0.04 2.28 2.28 1ni5A1 PRO 134 HB3 -0.02 0.08 0.08 -0.04 2.02 2.12 1ni5A1 PRO 134 HG2 -0.02 0.06 0.07 -0.04 2.03 2.10 1ni5A1 PRO 134 HG3 -0.02 0.07 0.07 -0.04 2.03 2.10 1ni5A1 PRO 134 HD2 -0.03 0.10 0.18 -0.04 3.68 3.89 1ni5A1 PRO 134 HD3 -0.03 0.14 0.20 -0.04 3.65 3.92 1ni5A1 ALA 135 H -0.05 0.07 -0.22 -0.55 8.40 7.65 1ni5A1 ALA 135 HA -0.05 0.13 0.38 -0.75 4.34 4.05 1ni5A1 ALA 135 HB3 -0.05 0.01 0.03 -0.04 1.41 1.36 1ni5A1 GLY 136 H -0.07 0.04 -0.20 -0.55 8.43 7.65 1ni5A1 GLY 136 HA2 -0.08 0.15 0.43 -0.51 4.01 4.00 1ni5A1 GLY 136 HA3 -0.09 -0.03 0.25 -0.51 4.01 3.63 1ni5A1 LEU 137 H -0.13 0.31 -0.51 -0.55 8.37 7.49 1ni5A1 LEU 137 HA -0.40 0.11 0.66 -0.75 4.35 3.96 1ni5A1 LEU 137 HB2 -0.16 0.00 -0.09 -0.04 1.64 1.35 1ni5A1 LEU 137 HB3 -0.54 -0.08 0.05 -0.04 1.64 1.04 1ni5A1 LEU 137 HG -0.25 0.10 -0.37 -0.04 1.64 1.08 1ni5A1 LEU 137 HD13 -0.13 -0.03 -0.19 -0.04 0.93 0.54 1ni5A1 LEU 137 HD23 -0.88 -0.02 -0.11 -0.04 0.89 -0.17 1ni5A1 SER 138 H -0.07 0.37 -0.47 -0.55 8.46 7.75 1ni5A1 SER 138 HA 0.02 0.14 0.61 -0.75 4.49 4.51 1ni5A1 SER 138 HB2 -0.03 0.08 -0.07 -0.04 3.95 3.89 1ni5A1 SER 138 HB3 -0.02 -0.10 0.09 -0.04 3.93 3.87 1ni5A1 ALA 139 H -0.06 0.10 -0.72 -0.55 8.40 7.17 1ni5A1 ALA 139 HA -0.03 0.08 0.06 -0.75 4.34 3.69 1ni5A1 ALA 139 HB3 0.07 0.01 -0.13 -0.04 1.41 1.31 1ni5A1 ALA 141 HA -0.03 -0.08 0.23 -0.75 4.34 3.70 1ni5A1 ALA 141 HB3 -0.03 -0.00 -0.04 -0.04 1.41 1.29 1ni5A1 GLU 142 H -0.04 0.09 0.11 -0.55 8.60 8.22 1ni5A1 GLU 142 HA -0.05 0.09 0.47 -0.75 4.29 4.04 1ni5A1 GLU 142 HB2 -0.05 -0.04 0.16 -0.04 2.09 2.12 1ni5A1 GLU 142 HB3 -0.05 0.03 0.04 -0.04 1.99 1.98 1ni5A1 GLU 142 HG2 -0.07 -0.02 0.01 -0.04 2.34 2.21 1ni5A1 GLU 142 HG3 -0.07 0.08 0.11 -0.04 2.34 2.42 1ni5A1 VAL 143 H -0.04 0.08 -0.24 -0.55 8.24 7.50 1ni5A1 VAL 143 HA -0.04 0.29 0.84 -0.75 4.13 4.47 1ni5A1 VAL 143 HB -0.03 -0.06 0.04 -0.04 2.12 2.03 1ni5A1 VAL 143 HG13 -0.02 0.00 -0.17 -0.04 0.97 0.74 1ni5A1 VAL 143 HG23 -0.05 -0.02 -0.22 -0.04 0.95 0.62 1ni5A1 SER 144 H -0.01 0.46 0.21 -0.55 8.46 8.57 1ni5A1 SER 144 HA -0.01 0.16 0.80 -0.75 4.49 4.69 1ni5A1 SER 144 HB2 -0.00 -0.01 0.11 -0.04 3.95 4.01 1ni5A1 SER 144 HB3 -0.02 0.06 -0.10 -0.04 3.93 3.83 1ni5A1 GLU 145 H 0.01 0.17 0.14 -0.55 8.60 8.37 1ni5A1 GLU 145 HA 0.05 0.24 0.91 -0.75 4.29 4.74 1ni5A1 GLU 145 HB2 -0.01 -0.03 0.11 -0.04 2.09 2.12 1ni5A1 GLU 145 HB3 -0.00 0.03 -0.09 -0.04 1.99 1.89 1ni5A1 GLU 145 HG2 0.00 0.06 -0.14 -0.04 2.34 2.22 1ni5A1 GLU 145 HG3 -0.01 -0.08 -0.12 -0.04 2.34 2.09 1ni5A1 PHE 146 H 0.13 1.19 0.21 -0.55 8.34 9.32 1ni5A1 PHE 146 HA 0.01 0.05 0.70 -0.75 4.62 4.62 1ni5A1 PHE 146 HB2 0.03 0.01 -0.32 -0.04 3.15 2.82 1ni5A1 PHE 146 HB3 0.04 0.04 -0.22 -0.04 3.06 2.88 1ni5A1 PHE 146 HD2 0.05 0.05 -0.14 -0.04 7.28 7.21 1ni5A1 PHE 146 HE2 0.15 -0.02 -0.13 -0.04 7.38 7.34 1ni5A1 PHE 146 HZ 0.30 0.24 0.04 -0.04 7.32 7.87 1ni5A1 ALA 147 H -0.56 0.13 0.06 -0.55 8.40 7.48 1ni5A1 ALA 147 HA -0.27 0.01 0.34 -0.75 4.34 3.67 1ni5A1 ALA 147 HB3 -0.37 0.05 0.04 -0.04 1.41 1.09 1ni5A1 GLY 148 H -0.09 0.08 -0.16 -0.55 8.43 7.72 1ni5A1 GLY 148 HA2 -0.03 -0.02 0.35 -0.51 4.01 3.80 1ni5A1 GLY 148 HA3 -0.03 0.10 0.49 -0.51 4.01 4.06 1ni5A1 THR 149 H 0.01 0.56 -0.58 -0.55 8.28 7.73 1ni5A1 THR 149 HA 0.02 0.14 0.83 -0.75 4.39 4.63 1ni5A1 THR 149 HB 0.03 -0.10 0.10 -0.04 4.32 4.32 1ni5A1 THR 149 HG23 0.09 0.11 0.10 -0.04 1.22 1.48 1ni5A1 ARG 150 H 0.04 0.13 0.20 -0.55 8.46 8.27 1ni5A1 ARG 150 HA 0.05 0.25 1.01 -0.75 4.34 4.89 1ni5A1 ARG 150 HB2 0.01 -0.03 0.08 -0.04 1.90 1.92 1ni5A1 ARG 150 HB3 0.00 0.00 -0.00 -0.04 1.80 1.76 1ni5A1 ARG 150 HG2 0.00 0.02 -0.12 -0.04 1.67 1.54 1ni5A1 ARG 150 HG3 0.01 -0.05 -0.07 -0.04 1.67 1.52 1ni5A1 ARG 150 HD2 -0.01 -0.01 -0.06 -0.04 3.22 3.11 1ni5A1 ARG 150 HD3 -0.00 -0.01 -0.05 -0.04 3.22 3.12 1ni5A1 LEU 151 H 0.04 0.76 0.27 -0.55 8.37 8.90 1ni5A1 LEU 151 HA -0.01 0.32 0.95 -0.75 4.35 4.85 1ni5A1 LEU 151 HB2 0.02 -0.01 -0.12 -0.04 1.64 1.48 1ni5A1 LEU 151 HB3 0.03 -0.03 -0.03 -0.04 1.64 1.56 1ni5A1 LEU 151 HG -0.05 -0.01 -0.22 -0.04 1.64 1.32 1ni5A1 LEU 151 HD13 -0.11 0.02 -0.24 -0.04 0.93 0.56 1ni5A1 LEU 151 HD23 -0.15 -0.03 -0.14 -0.04 0.89 0.54 1ni5A1 ILE 152 H -0.06 0.57 0.24 -0.55 8.25 8.45 1ni5A1 ILE 152 HA -0.06 0.34 0.97 -0.75 4.18 4.67 1ni5A1 ILE 152 HB -0.11 -0.05 0.08 -0.04 1.89 1.77 1ni5A1 ILE 152 HG12 -0.05 0.01 -0.04 -0.04 1.49 1.36 1ni5A1 ILE 152 HG13 -0.05 -0.06 -0.14 -0.04 1.21 0.93 1ni5A1 ILE 152 HG23 -0.12 0.01 -0.07 -0.04 0.93 0.71 1ni5A1 ILE 152 HD13 -0.08 0.05 -0.06 -0.04 0.88 0.75 1ni5A1 ARG 153 H -0.08 0.60 0.24 -0.55 8.46 8.67 1ni5A1 ARG 153 HA -0.09 0.17 0.96 -0.75 4.34 4.62 1ni5A1 ARG 153 HB2 -0.06 0.04 0.21 -0.04 1.90 2.05 1ni5A1 ARG 153 HB3 -0.06 -0.10 0.03 -0.04 1.80 1.63 1ni5A1 ARG 153 HG2 -0.06 -0.10 -0.27 -0.04 1.67 1.20 1ni5A1 ARG 153 HG3 -0.05 0.22 -0.22 -0.04 1.67 1.57 1ni5A1 ARG 153 HD2 -0.04 0.26 -0.10 -0.04 3.22 3.30 1ni5A1 ARG 153 HD3 -0.04 -0.16 -0.11 -0.04 3.22 2.86 1ni5A1 PRO 154 HA -0.13 0.12 0.43 -0.51 4.44 4.35 1ni5A1 PRO 154 HB2 -0.20 -0.11 0.08 -0.04 2.28 2.02 1ni5A1 PRO 154 HB3 -0.21 0.06 -0.01 -0.04 2.02 1.81 1ni5A1 PRO 154 HG2 -0.23 0.06 -0.02 -0.04 2.03 1.80 1ni5A1 PRO 154 HG3 -0.21 0.11 -0.04 -0.04 2.03 1.85 1ni5A1 PRO 154 HD2 -0.14 0.16 0.16 -0.04 3.68 3.81 1ni5A1 PRO 154 HD3 -0.14 0.26 -0.26 -0.04 3.65 3.46 1ni5A1 LEU 155 H -0.13 0.20 -0.04 -0.55 8.37 7.85 1ni5A1 LEU 155 HA -0.12 0.00 0.30 -0.75 4.35 3.78 1ni5A1 LEU 155 HB2 -0.06 0.06 -0.21 -0.04 1.64 1.40 1ni5A1 LEU 155 HB3 -0.09 -0.12 0.04 -0.04 1.64 1.43 1ni5A1 LEU 155 HG -0.17 0.05 0.01 -0.04 1.64 1.49 1ni5A1 LEU 155 HD13 -0.15 -0.02 -0.07 -0.04 0.93 0.65 1ni5A1 LEU 155 HD23 -0.26 0.01 -0.11 -0.04 0.89 0.48 1ni5A1 LEU 156 H -0.07 0.54 -0.90 -0.55 8.37 7.39 1ni5A1 LEU 156 HA -0.03 0.09 0.32 -0.75 4.35 3.98 1ni5A1 LEU 156 HB2 -0.05 0.30 0.06 -0.04 1.64 1.91 1ni5A1 LEU 156 HB3 -0.05 -0.02 0.04 -0.04 1.64 1.56 1ni5A1 LEU 156 HG -0.04 -0.10 -0.13 -0.04 1.64 1.34 1ni5A1 LEU 156 HD13 -0.04 -0.04 -0.19 -0.04 0.93 0.62 1ni5A1 LEU 156 HD23 -0.04 0.04 -0.16 -0.04 0.89 0.68 1ni5A1 ALA 157 H -0.06 0.22 -0.12 -0.55 8.40 7.89 1ni5A1 ALA 157 HA -0.04 0.15 0.74 -0.75 4.34 4.44 1ni5A1 ALA 157 HB3 -0.05 0.02 0.04 -0.04 1.41 1.38 1ni5A1 ARG 158 H -0.05 0.14 -0.23 -0.55 8.46 7.77 1ni5A1 ARG 158 HA -0.06 0.06 0.49 -0.75 4.34 4.08 1ni5A1 ARG 158 HB2 -0.10 0.09 0.07 -0.04 1.90 1.93 1ni5A1 ARG 158 HB3 -0.12 -0.02 -0.08 -0.04 1.80 1.54 1ni5A1 ARG 158 HG2 -0.15 0.06 -0.07 -0.04 1.67 1.46 1ni5A1 ARG 158 HG3 -0.09 -0.01 -0.02 -0.04 1.67 1.51 1ni5A1 ARG 158 HD2 -0.07 -0.04 -0.20 -0.04 3.22 2.86 1ni5A1 ARG 158 HD3 -0.10 -0.02 -0.05 -0.04 3.22 3.01 1ni5A1 THR 159 H -0.06 0.13 0.21 -0.55 8.28 8.01 1ni5A1 THR 159 HA -0.01 0.12 0.67 -0.75 4.39 4.41 1ni5A1 THR 159 HB -0.04 -0.06 0.15 -0.04 4.32 4.33 1ni5A1 THR 159 HG23 -0.05 0.07 0.06 -0.04 1.22 1.25 1ni5A1 ARG 160 H -0.03 0.19 0.18 -0.55 8.46 8.25 1ni5A1 ARG 160 HA -0.38 0.08 0.36 -0.75 4.34 3.65 1ni5A1 ARG 160 HB2 0.00 -0.01 0.16 -0.04 1.90 2.01 1ni5A1 ARG 160 HB3 -0.01 0.05 0.09 -0.04 1.80 1.88 1ni5A1 ARG 160 HG2 -0.03 0.05 -0.08 -0.04 1.67 1.57 1ni5A1 ARG 160 HG3 -0.16 -0.04 0.08 -0.04 1.67 1.52 1ni5A1 ARG 160 HD2 0.10 -0.03 0.03 -0.04 3.22 3.28 1ni5A1 ARG 160 HD3 0.06 0.06 0.01 -0.04 3.22 3.31 1ni5A1 GLY 161 H -0.04 0.05 -0.26 -0.55 8.43 7.63 1ni5A1 GLY 161 HA2 -0.01 0.11 0.40 -0.51 4.01 4.01 1ni5A1 GLY 161 HA3 -0.02 0.10 0.28 -0.51 4.01 3.86 1ni5A1 GLU 162 H -0.05 0.01 -0.14 -0.55 8.60 7.88 1ni5A1 GLU 162 HA 0.02 0.08 0.33 -0.75 4.29 3.97 1ni5A1 GLU 162 HB2 -0.07 0.05 0.14 -0.04 2.09 2.17 1ni5A1 GLU 162 HB3 -0.03 0.09 -0.02 -0.04 1.99 1.99 1ni5A1 GLU 162 HG2 -0.01 0.10 0.06 -0.04 2.34 2.45 1ni5A1 GLU 162 HG3 -0.04 -0.10 0.12 -0.04 2.34 2.28 1ni5A1 LEU 163 H -0.13 0.40 -0.30 -0.55 8.37 7.80 1ni5A1 LEU 163 HA -0.08 0.09 0.43 -0.75 4.35 4.03 1ni5A1 LEU 163 HB2 -0.28 0.02 0.09 -0.04 1.64 1.42 1ni5A1 LEU 163 HB3 -0.27 -0.06 -0.10 -0.04 1.64 1.17 1ni5A1 LEU 163 HG -0.23 0.03 -0.05 -0.04 1.64 1.35 1ni5A1 LEU 163 HD13 -0.20 0.03 -0.17 -0.04 0.93 0.56 1ni5A1 LEU 163 HD23 -0.43 -0.03 -0.10 -0.04 0.89 0.29 1ni5A1 VAL 164 H -0.07 0.62 -0.07 -0.55 8.24 8.17 1ni5A1 VAL 164 HA -0.15 -0.00 0.45 -0.75 4.13 3.67 1ni5A1 VAL 164 HB 0.02 0.12 0.22 -0.04 2.12 2.44 1ni5A1 VAL 164 HG13 0.14 -0.00 -0.15 -0.04 0.97 0.91 1ni5A1 VAL 164 HG23 0.01 0.01 0.03 -0.04 0.95 0.96 1ni5A1 GLN 165 H 0.04 0.61 -0.05 -0.55 8.47 8.53 1ni5A1 GLN 165 HA 0.07 0.03 0.37 -0.75 4.36 4.08 1ni5A1 GLN 165 HB2 0.05 -0.06 0.06 -0.04 2.15 2.17 1ni5A1 GLN 165 HB3 0.07 0.06 0.11 -0.04 2.02 2.22 1ni5A1 GLN 165 HG2 0.13 0.06 -0.25 -0.04 2.40 2.31 1ni5A1 GLN 165 HG3 0.06 -0.02 0.06 -0.04 2.39 2.45 1ni5A1 GLN 165 HE21 0.03 -0.01 -0.01 -0.04 6.97 6.94 1ni5A1 GLN 165 HE22 0.03 0.02 0.01 -0.04 7.69 7.71 1ni5A1 TRP 166 H 0.23 0.23 -0.57 -0.55 7.97 7.32 1ni5A1 TRP 166 HA 0.15 0.14 0.69 -0.75 4.62 4.84 1ni5A1 TRP 166 HB2 0.02 0.03 0.06 -0.04 3.23 3.30 1ni5A1 TRP 166 HB3 -0.03 -0.00 0.18 -0.04 3.23 3.34 1ni5A1 TRP 166 HD1 0.02 -0.04 -0.30 -0.04 7.22 6.85 1ni5A1 TRP 166 HE1 0.22 0.03 -0.11 -0.04 10.20 10.30 1ni5A1 TRP 166 HE3 0.07 -0.03 -0.02 -0.04 7.59 7.58 1ni5A1 TRP 166 HZ2 -0.53 0.04 -0.06 -0.04 7.44 6.85 1ni5A1 TRP 166 HZ3 0.04 0.02 0.01 -0.04 7.13 7.17 1ni5A1 TRP 166 HH2 -0.14 0.03 -0.00 -0.04 7.19 7.04 1ni5A1 ALA 167 H 0.23 0.63 0.14 -0.55 8.40 8.85 1ni5A1 ALA 167 HA 0.27 0.04 0.28 -0.75 4.34 4.18 1ni5A1 ALA 167 HB3 -0.21 -0.01 0.06 -0.04 1.41 1.21 1ni5A1 ARG 168 H 0.13 0.34 -0.67 -0.55 8.46 7.71 1ni5A1 ARG 168 HA 0.21 0.07 0.61 -0.75 4.34 4.48 1ni5A1 ARG 168 HB2 0.21 -0.03 0.05 -0.04 1.90 2.08 1ni5A1 ARG 168 HB3 0.10 0.07 0.05 -0.04 1.80 1.98 1ni5A1 ARG 168 HG2 0.05 0.02 -0.16 -0.04 1.67 1.54 1ni5A1 ARG 168 HG3 0.09 -0.03 0.04 -0.04 1.67 1.73 1ni5A1 ARG 168 HD2 0.11 -0.02 -0.06 -0.04 3.22 3.20 1ni5A1 ARG 168 HD3 0.07 -0.03 -0.03 -0.04 3.22 3.19 1ni5A1 GLN 169 H 0.02 0.31 -0.15 -0.55 8.47 8.10 1ni5A1 GLN 169 HA -0.13 0.01 0.46 -0.75 4.36 3.94 1ni5A1 GLN 169 HB2 -0.10 0.12 0.26 -0.04 2.15 2.40 1ni5A1 GLN 169 HB3 -0.23 0.05 0.20 -0.04 2.02 2.00 1ni5A1 GLN 169 HG2 -0.68 0.01 0.03 -0.04 2.40 1.73 1ni5A1 GLN 169 HG3 -0.25 -0.06 0.12 -0.04 2.39 2.16 1ni5A1 GLN 169 HE21 -0.20 -0.02 -0.01 -0.04 6.97 6.71 1ni5A1 GLN 169 HE22 -0.81 0.02 -0.03 -0.04 7.69 6.82 1ni5A1 TYR 170 H 0.02 0.28 -0.52 -0.55 8.29 7.53 1ni5A1 TYR 170 HA -0.15 0.20 0.86 -0.75 4.56 4.71 1ni5A1 TYR 170 HB2 -0.36 -0.01 -0.06 -0.04 3.06 2.58 1ni5A1 TYR 170 HB3 -0.30 0.00 0.09 -0.04 2.98 2.73 1ni5A1 TYR 170 HD2 -0.55 0.09 -0.06 -0.04 7.15 6.59 1ni5A1 TYR 170 HE2 -0.90 -0.02 -0.04 -0.04 6.85 5.84 1ni5A1 ASP 171 H 0.02 0.36 -0.41 -0.55 8.40 7.83 1ni5A1 ASP 171 HA 0.10 0.03 0.35 -0.75 4.63 4.35 1ni5A1 ASP 171 HB2 0.05 0.09 -0.12 -0.04 2.71 2.69 1ni5A1 ASP 171 HB3 0.05 -0.08 0.14 -0.04 2.70 2.77 1ni5A1 LEU 172 H 0.22 0.65 0.03 -0.55 8.37 8.72 1ni5A1 LEU 172 HA 0.22 0.12 0.65 -0.75 4.35 4.59 1ni5A1 LEU 172 HB2 0.34 -0.11 0.02 -0.04 1.64 1.86 1ni5A1 LEU 172 HB3 0.39 -0.01 -0.05 -0.04 1.64 1.94 1ni5A1 LEU 172 HG 0.09 0.01 -0.16 -0.04 1.64 1.54 1ni5A1 LEU 172 HD13 0.31 -0.04 -0.12 -0.04 0.93 1.04 1ni5A1 LEU 172 HD23 0.01 0.03 -0.07 -0.04 0.89 0.82 1ni5A1 ARG 173 H 0.18 0.20 0.16 -0.55 8.46 8.45 1ni5A1 ARG 173 HA 0.12 0.12 0.82 -0.75 4.34 4.65 1ni5A1 ARG 173 HB2 0.06 -0.00 0.11 -0.04 1.90 2.03 1ni5A1 ARG 173 HB3 0.04 -0.05 -0.02 -0.04 1.80 1.73 1ni5A1 ARG 173 HG2 -0.01 -0.04 -0.02 -0.04 1.67 1.55 1ni5A1 ARG 173 HG3 0.02 0.02 -0.12 -0.04 1.67 1.55 1ni5A1 ARG 173 HD2 0.09 -0.03 -0.09 -0.04 3.22 3.14 1ni5A1 ARG 173 HD3 0.00 -0.03 0.05 -0.04 3.22 3.20 1ni5A1 TRP 174 H -0.17 0.23 0.14 -0.55 7.97 7.63 1ni5A1 TRP 174 HA 0.08 0.22 0.78 -0.75 4.62 4.95 1ni5A1 TRP 174 HB2 0.00 0.14 -0.09 -0.04 3.23 3.24 1ni5A1 TRP 174 HB3 0.11 0.05 -0.35 -0.04 3.23 3.00 1ni5A1 TRP 174 HD1 -0.05 0.35 -0.15 -0.04 7.22 7.33 1ni5A1 TRP 174 HE1 -0.00 -0.06 -0.07 -0.04 10.20 10.02 1ni5A1 TRP 174 HE3 0.10 0.13 -0.27 -0.04 7.59 7.50 1ni5A1 TRP 174 HZ2 0.03 -0.05 -0.03 -0.04 7.44 7.35 1ni5A1 TRP 174 HZ3 0.07 0.17 -0.11 -0.04 7.13 7.22 1ni5A1 TRP 174 HH2 0.05 0.01 -0.03 -0.04 7.19 7.18 1ni5A1 ILE 175 H -0.07 0.26 -0.09 -0.55 8.25 7.80 1ni5A1 ILE 175 HA -0.15 0.22 0.65 -0.75 4.18 4.14 1ni5A1 ILE 175 HB -0.17 -0.13 0.03 -0.04 1.89 1.58 1ni5A1 ILE 175 HG12 -0.38 0.14 -0.18 -0.04 1.49 1.03 1ni5A1 ILE 175 HG13 -0.41 -0.09 -0.32 -0.04 1.21 0.34 1ni5A1 ILE 175 HG23 -0.13 0.04 -0.09 -0.04 0.93 0.71 1ni5A1 ILE 175 HD13 -0.61 -0.02 0.01 -0.04 0.88 0.22 1ni5A1 GLU 176 H -0.06 0.14 -0.05 -0.55 8.60 8.08 1ni5A1 GLU 176 HA -0.08 -0.02 0.30 -0.75 4.29 3.73 1ni5A1 GLU 176 HB2 0.10 -0.03 0.04 -0.04 2.09 2.16 1ni5A1 GLU 176 HB3 0.26 0.21 0.10 -0.04 1.99 2.52 1ni5A1 GLU 176 HG2 -0.09 0.08 -0.27 -0.04 2.34 2.02 1ni5A1 GLU 176 HG3 0.01 -0.04 0.13 -0.04 2.34 2.40 1ni5A1 ASP 177 H -0.15 0.18 0.01 -0.55 8.40 7.90 1ni5A1 ASP 177 HA 0.07 0.19 0.87 -0.75 4.63 5.01 1ni5A1 ASP 177 HB2 0.32 0.03 0.06 -0.04 2.71 3.08 1ni5A1 ASP 177 HB3 0.27 0.01 0.19 -0.04 2.70 3.13 1ni5A1 GLU 178 H 0.04 0.31 0.04 -0.55 8.60 8.44 1ni5A1 GLU 178 HA 0.03 0.08 0.25 -0.75 4.29 3.90 1ni5A1 GLU 178 HB2 0.04 0.08 0.07 -0.04 2.09 2.24 1ni5A1 GLU 178 HB3 0.04 -0.06 0.08 -0.04 1.99 2.02 1ni5A1 GLU 178 HG2 0.05 -0.07 -0.52 -0.04 2.34 1.76 1ni5A1 GLU 178 HG3 0.05 0.05 -0.06 -0.04 2.34 2.34 1ni5A1 SER 179 H 0.07 -0.01 -0.41 -0.55 8.46 7.56 1ni5A1 SER 179 HA 0.06 -0.03 0.26 -0.75 4.49 4.03 1ni5A1 SER 179 HB2 0.04 -0.07 0.11 -0.04 3.95 4.00 1ni5A1 SER 179 HB3 0.09 0.02 -0.04 -0.04 3.93 3.95 1ni5A1 ASN 180 H 0.05 0.07 -0.06 -0.55 8.53 8.05 1ni5A1 ASN 180 HA 0.06 0.13 0.23 -0.75 4.76 4.43 1ni5A1 ASN 180 HB2 0.05 -0.06 0.10 -0.04 2.88 2.92 1ni5A1 ASN 180 HB3 0.05 0.09 -0.01 -0.04 2.79 2.88 1ni5A1 ASN 180 HD21 0.04 0.05 0.03 -0.04 7.03 7.10 1ni5A1 ASN 180 HD22 0.04 0.00 0.04 -0.04 7.74 7.78 1ni5A1 GLN 181 H 0.05 0.09 -0.12 -0.55 8.47 7.94 1ni5A1 GLN 181 HA 0.07 0.09 0.36 -0.75 4.36 4.12 1ni5A1 GLN 181 HB2 0.05 -0.02 0.04 -0.04 2.15 2.18 1ni5A1 GLN 181 HB3 0.07 0.04 0.16 -0.04 2.02 2.25 1ni5A1 GLN 181 HG2 0.04 -0.05 0.04 -0.04 2.40 2.39 1ni5A1 GLN 181 HG3 0.04 0.05 0.04 -0.04 2.39 2.48 1ni5A1 GLN 181 HE21 0.03 0.06 -0.05 -0.04 6.97 6.98 1ni5A1 GLN 181 HE22 0.04 -0.06 -0.07 -0.04 7.69 7.55 1ni5A1 ASP 182 H 0.09 0.58 -0.71 -0.55 8.40 7.81 1ni5A1 ASP 182 HA 0.24 0.09 0.70 -0.75 4.63 4.90 1ni5A1 ASP 182 HB2 0.05 0.24 0.13 -0.04 2.71 3.09 1ni5A1 ASP 182 HB3 -0.05 -0.14 0.22 -0.04 2.70 2.69 1ni5A1 ASP 183 H 0.13 0.24 -0.31 -0.55 8.40 7.91 1ni5A1 ASP 183 HA 0.18 -0.01 0.26 -0.75 4.63 4.30 1ni5A1 ASP 183 HB2 0.11 0.19 0.10 -0.04 2.71 3.07 1ni5A1 ASP 183 HB3 0.07 0.00 -0.03 -0.04 2.70 2.70 1ni5A1 SER 184 H 0.16 0.13 -0.66 -0.55 8.46 7.54 1ni5A1 SER 184 HA -0.16 0.19 0.63 -0.75 4.49 4.40 1ni5A1 SER 184 HB2 -0.25 0.03 0.15 -0.04 3.95 3.84 1ni5A1 SER 184 HB3 -0.10 0.02 0.03 -0.04 3.93 3.83 1ni5A1 TYR 185 H 0.25 0.46 -0.37 -0.55 8.29 8.08 1ni5A1 TYR 185 HA 0.03 0.17 0.92 -0.75 4.56 4.93 1ni5A1 TYR 185 HB2 0.05 0.13 0.28 -0.04 3.06 3.48 1ni5A1 TYR 185 HB3 0.04 -0.14 0.12 -0.04 2.98 2.96 1ni5A1 TYR 185 HD2 0.03 0.04 0.03 -0.04 7.15 7.20 1ni5A1 TYR 185 HE2 0.02 0.03 0.08 -0.04 6.85 6.94 1ni5A1 ASP 186 H 0.06 0.30 0.01 -0.55 8.40 8.23 1ni5A1 ASP 186 HA 0.19 0.08 0.35 -0.75 4.63 4.50 1ni5A1 ASP 186 HB2 0.09 -0.06 0.08 -0.04 2.71 2.78 1ni5A1 ASP 186 HB3 0.10 0.09 0.00 -0.04 2.70 2.84 1ni5A1 ARG 187 H 0.11 0.12 -0.04 -0.55 8.46 8.10 1ni5A1 ARG 187 HA 0.07 0.08 0.44 -0.75 4.34 4.17 1ni5A1 ARG 187 HB2 0.06 0.05 0.11 -0.04 1.90 2.08 1ni5A1 ARG 187 HB3 0.07 -0.00 0.03 -0.04 1.80 1.86 1ni5A1 ARG 187 HG2 0.03 -0.05 0.08 -0.04 1.67 1.69 1ni5A1 ARG 187 HG3 0.03 0.01 0.09 -0.04 1.67 1.76 1ni5A1 ARG 187 HD2 0.03 -0.02 -0.02 -0.04 3.22 3.16 1ni5A1 ARG 187 HD3 0.00 -0.02 -0.00 -0.04 3.22 3.16 1ni5A1 ASN 188 H 0.16 0.83 -0.07 -0.55 8.53 8.90 1ni5A1 ASN 188 HA 0.08 0.08 0.65 -0.75 4.76 4.82 1ni5A1 ASN 188 HB2 0.19 0.19 0.10 -0.04 2.88 3.32 1ni5A1 ASN 188 HB3 0.13 -0.03 -0.17 -0.04 2.79 2.68 1ni5A1 ASN 188 HD21 0.03 -0.03 -0.01 -0.04 7.03 6.98 1ni5A1 ASN 188 HD22 0.06 0.00 0.01 -0.04 7.74 7.77 1ni5A1 PHE 189 H 0.27 0.23 -0.17 -0.55 8.34 8.12 1ni5A1 PHE 189 HA 0.04 0.03 0.40 -0.75 4.62 4.33 1ni5A1 PHE 189 HB2 0.04 0.33 0.12 -0.04 3.15 3.59 1ni5A1 PHE 189 HB3 0.04 0.09 0.06 -0.04 3.06 3.21 1ni5A1 PHE 189 HD2 0.02 -0.01 0.06 -0.04 7.28 7.32 1ni5A1 PHE 189 HE2 0.02 0.02 0.01 -0.04 7.38 7.39 1ni5A1 PHE 189 HZ 0.01 0.03 0.01 -0.04 7.32 7.33 1ni5A1 LEU 190 H 0.06 0.22 -0.69 -0.55 8.37 7.41 1ni5A1 LEU 190 HA -0.25 0.01 0.67 -0.75 4.35 4.02 1ni5A1 LEU 190 HB2 0.02 0.10 0.14 -0.04 1.64 1.85 1ni5A1 LEU 190 HB3 -0.01 -0.03 -0.01 -0.04 1.64 1.55 1ni5A1 LEU 190 HG 0.01 0.11 -0.04 -0.04 1.64 1.68 1ni5A1 LEU 190 HD13 0.05 -0.01 -0.01 -0.04 0.93 0.92 1ni5A1 LEU 190 HD23 -0.08 -0.01 -0.01 -0.04 0.89 0.74 1ni5A1 ARG 191 H 0.02 0.36 0.07 -0.55 8.46 8.36 1ni5A1 ARG 191 HA 0.02 -0.02 0.36 -0.75 4.34 3.94 1ni5A1 ARG 191 HB2 0.02 -0.02 0.16 -0.04 1.90 2.02 1ni5A1 ARG 191 HB3 0.03 0.10 0.21 -0.04 1.80 2.10 1ni5A1 ARG 191 HG2 0.04 -0.04 -0.00 -0.04 1.67 1.62 1ni5A1 ARG 191 HG3 0.04 0.05 -0.26 -0.04 1.67 1.45 1ni5A1 ARG 191 HD2 0.04 0.05 0.15 -0.04 3.22 3.42 1ni5A1 ARG 191 HD3 0.05 -0.06 0.06 -0.04 3.22 3.23 1ni5A1 LEU 192 H 0.03 0.33 -0.41 -0.55 8.37 7.77 1ni5A1 LEU 192 HA 0.03 0.15 0.78 -0.75 4.35 4.56 1ni5A1 LEU 192 HB2 0.08 0.07 0.03 -0.04 1.64 1.78 1ni5A1 LEU 192 HB3 0.06 -0.02 -0.03 -0.04 1.64 1.60 1ni5A1 LEU 192 HG 0.05 -0.03 -0.07 -0.04 1.64 1.56 1ni5A1 LEU 192 HD13 0.07 -0.01 -0.08 -0.04 0.93 0.87 1ni5A1 LEU 192 HD23 0.05 -0.00 -0.05 -0.04 0.89 0.84 1ni5A1 ARG 193 H -0.06 0.19 -0.15 -0.55 8.46 7.89 1ni5A1 ARG 193 HA -0.01 0.20 0.98 -0.75 4.34 4.75 1ni5A1 ARG 193 HB2 -0.32 0.16 0.29 -0.04 1.90 1.99 1ni5A1 ARG 193 HB3 0.02 -0.02 0.05 -0.04 1.80 1.81 1ni5A1 ARG 193 HG2 0.23 -0.03 0.05 -0.04 1.67 1.87 1ni5A1 ARG 193 HG3 0.31 -0.01 0.03 -0.04 1.67 1.96 1ni5A1 ARG 193 HD2 0.07 -0.09 -0.64 -0.04 3.22 2.52 1ni5A1 ARG 193 HD3 0.11 -0.04 -0.10 -0.04 3.22 3.15 1ni5A1 VAL 194 H -0.39 0.33 0.31 -0.55 8.24 7.94 1ni5A1 VAL 194 HA -0.15 0.07 0.45 -0.75 4.13 3.75 1ni5A1 VAL 194 HB -0.23 -0.11 0.25 -0.04 2.12 1.99 1ni5A1 VAL 194 HG13 -0.11 0.00 -0.12 -0.04 0.97 0.70 1ni5A1 VAL 194 HG23 -0.56 0.04 0.07 -0.04 0.95 0.45 1ni5A1 VAL 195 H -0.08 0.29 0.03 -0.55 8.24 7.92 1ni5A1 VAL 195 HA -0.02 -0.02 0.27 -0.75 4.13 3.60 1ni5A1 VAL 195 HB 0.02 0.19 -0.02 -0.04 2.12 2.27 1ni5A1 VAL 195 HG13 0.11 -0.03 -0.07 -0.04 0.97 0.94 1ni5A1 VAL 195 HG23 0.02 0.02 -0.24 -0.04 0.95 0.71 1ni5A1 PRO 196 HA 0.03 -0.02 0.41 -0.51 4.44 4.34 1ni5A1 PRO 196 HB2 0.01 0.01 -0.04 -0.04 2.28 2.22 1ni5A1 PRO 196 HB3 0.02 0.00 0.07 -0.04 2.02 2.07 1ni5A1 PRO 196 HG2 -0.02 0.19 -0.13 -0.04 2.03 2.03 1ni5A1 PRO 196 HG3 -0.00 0.58 -0.34 -0.04 2.03 2.23 1ni5A1 PRO 196 HD2 -0.05 -0.06 -1.02 -0.04 3.68 2.51 1ni5A1 PRO 196 HD3 -0.00 0.35 -0.30 -0.04 3.65 3.66 1ni5A1 LEU 197 H -0.04 0.52 -0.22 -0.55 8.37 8.08 1ni5A1 LEU 197 HA -0.03 -0.03 0.38 -0.75 4.35 3.90 1ni5A1 LEU 197 HB2 -0.04 0.33 0.26 -0.04 1.64 2.14 1ni5A1 LEU 197 HB3 -0.06 0.06 0.13 -0.04 1.64 1.73 1ni5A1 LEU 197 HG -0.03 -0.04 0.08 -0.04 1.64 1.61 1ni5A1 LEU 197 HD13 -0.02 -0.02 -0.01 -0.04 0.93 0.84 1ni5A1 LEU 197 HD23 -0.05 -0.03 0.01 -0.04 0.89 0.78 1ni5A1 LEU 198 H -0.07 0.44 -0.43 -0.55 8.37 7.77 1ni5A1 LEU 198 HA 0.01 0.03 0.55 -0.75 4.35 4.19 1ni5A1 LEU 198 HB2 -0.23 0.16 0.18 -0.04 1.64 1.70 1ni5A1 LEU 198 HB3 -0.66 -0.09 0.02 -0.04 1.64 0.86 1ni5A1 LEU 198 HG -0.19 0.17 -0.10 -0.04 1.64 1.48 1ni5A1 LEU 198 HD13 -0.64 -0.04 -0.12 -0.04 0.93 0.08 1ni5A1 LEU 198 HD23 -0.24 -0.01 -0.04 -0.04 0.89 0.56 1ni5A1 GLN 199 H 0.03 0.61 0.12 -0.55 8.47 8.69 1ni5A1 GLN 199 HA 0.19 0.45 0.30 -0.75 4.36 4.55 1ni5A1 GLN 199 HB2 0.11 -0.09 0.12 -0.04 2.15 2.25 1ni5A1 GLN 199 HB3 0.06 0.08 0.08 -0.04 2.02 2.21 1ni5A1 GLN 199 HG2 0.10 -0.01 0.14 -0.04 2.40 2.59 1ni5A1 GLN 199 HG3 0.16 0.11 0.25 -0.04 2.39 2.87 1ni5A1 GLN 199 HE21 0.06 -0.16 0.08 -0.04 6.97 6.92 1ni5A1 GLN 199 HE22 0.10 0.22 0.19 -0.04 7.69 8.17 1ni5A1 GLN 200 H -0.01 0.26 -0.91 -0.55 8.47 7.26 1ni5A1 GLN 200 HA -0.02 0.01 0.38 -0.75 4.36 3.97 1ni5A1 GLN 200 HB2 -0.04 -0.01 0.07 -0.04 2.15 2.12 1ni5A1 GLN 200 HB3 -0.10 0.23 0.17 -0.04 2.02 2.28 1ni5A1 GLN 200 HG2 -0.13 0.02 -0.31 -0.04 2.40 1.93 1ni5A1 GLN 200 HG3 -0.07 -0.05 -0.04 -0.04 2.39 2.20 1ni5A1 GLN 200 HE21 -0.06 -0.06 0.04 -0.04 6.97 6.86 1ni5A1 GLN 200 HE22 -0.06 0.09 0.08 -0.04 7.69 7.76 1ni5A1 ARG 201 H -0.25 0.24 0.05 -0.55 8.46 7.94 1ni5A1 ARG 201 HA -0.31 0.08 0.54 -0.75 4.34 3.89 1ni5A1 ARG 201 HB2 -0.51 -0.02 0.12 -0.04 1.90 1.46 1ni5A1 ARG 201 HB3 -1.30 0.03 0.06 -0.04 1.80 0.55 1ni5A1 ARG 201 HG2 -0.79 -0.03 0.04 -0.04 1.67 0.85 1ni5A1 ARG 201 HG3 -0.87 -0.01 0.09 -0.04 1.67 0.85 1ni5A1 ARG 201 HD2 -0.27 -0.03 0.06 -0.04 3.22 2.94 1ni5A1 ARG 201 HD3 -0.28 0.04 0.09 -0.04 3.22 3.03 1ni5A1 TRP 202 H 0.00 0.49 -0.37 -0.55 7.97 7.54 1ni5A1 TRP 202 HA 0.00 0.16 0.77 -0.75 4.62 4.80 1ni5A1 TRP 202 HB2 0.05 0.09 0.10 -0.04 3.23 3.44 1ni5A1 TRP 202 HB3 0.15 -0.16 0.03 -0.04 3.23 3.21 1ni5A1 TRP 202 HD1 0.01 -0.00 0.04 -0.04 7.22 7.22 1ni5A1 TRP 202 HE1 0.01 -0.01 -0.02 -0.04 10.20 10.14 1ni5A1 TRP 202 HE3 -0.18 0.02 0.04 -0.04 7.59 7.43 1ni5A1 TRP 202 HZ2 0.00 0.00 -0.02 -0.04 7.44 7.38 1ni5A1 TRP 202 HZ3 -0.12 -0.01 -0.00 -0.04 7.13 6.95 1ni5A1 TRP 202 HH2 -0.02 -0.00 -0.01 -0.04 7.19 7.11 1ni5A1 PRO 203 HA 0.17 0.24 0.58 -0.51 4.44 4.92 1ni5A1 PRO 203 HB2 0.34 -0.07 0.04 -0.04 2.28 2.54 1ni5A1 PRO 203 HB3 0.11 0.14 0.15 -0.04 2.02 2.38 1ni5A1 PRO 203 HG2 -0.22 -0.10 0.05 -0.04 2.03 1.72 1ni5A1 PRO 203 HG3 -0.03 0.06 0.05 -0.04 2.03 2.07 1ni5A1 PRO 203 HD2 0.07 0.10 0.10 -0.04 3.68 3.91 1ni5A1 PRO 203 HD3 0.01 0.32 -0.12 -0.04 3.65 3.81 1ni5A1 HIS 204 H 0.22 0.17 -0.35 -0.55 8.41 7.91 1ni5A1 HIS 204 HA 0.07 0.18 0.91 -0.75 4.63 5.03 1ni5A1 HIS 204 HB2 0.05 0.06 0.06 -0.04 3.26 3.39 1ni5A1 HIS 204 HB3 0.02 -0.05 0.16 -0.04 3.20 3.28 1ni5A1 HIS 204 HD2 0.02 0.02 -0.00 -0.04 6.97 6.96 1ni5A1 HIS 204 HE1 0.04 0.04 -0.04 -0.04 7.75 7.74 1ni5A1 PHE 205 H 0.36 0.60 -0.30 -0.55 8.34 8.43 1ni5A1 PHE 205 HA -0.02 0.07 0.33 -0.75 4.62 4.25 1ni5A1 PHE 205 HB2 0.19 0.24 0.02 -0.04 3.15 3.55 1ni5A1 PHE 205 HB3 0.08 -0.05 0.03 -0.04 3.06 3.07 1ni5A1 PHE 205 HD2 -0.14 -0.01 -0.10 -0.04 7.28 6.99 1ni5A1 PHE 205 HE2 -0.20 0.01 -0.06 -0.04 7.38 7.10 1ni5A1 PHE 205 HZ -0.11 0.03 -0.05 -0.04 7.32 7.16 1ni5A1 ALA 206 H 0.18 0.19 -0.15 -0.55 8.40 8.07 1ni5A1 ALA 206 HA -0.12 0.08 0.37 -0.75 4.34 3.92 1ni5A1 ALA 206 HB3 0.05 0.02 0.00 -0.04 1.41 1.44 1ni5A1 GLU 207 H -0.01 0.21 -0.51 -0.55 8.60 7.74 1ni5A1 GLU 207 HA -0.07 0.09 0.51 -0.75 4.29 4.07 1ni5A1 GLU 207 HB2 -0.02 -0.10 0.10 -0.04 2.09 2.03 1ni5A1 GLU 207 HB3 0.01 0.14 0.10 -0.04 1.99 2.21 1ni5A1 GLU 207 HG2 -0.03 0.03 -0.03 -0.04 2.34 2.27 1ni5A1 GLU 207 HG3 -0.05 0.03 0.08 -0.04 2.34 2.36 1ni5A1 ALA 208 H -0.16 0.45 -0.02 -0.55 8.40 8.13 1ni5A1 ALA 208 HA -0.16 0.05 0.44 -0.75 4.34 3.91 1ni5A1 ALA 208 HB3 -0.29 0.04 0.10 -0.04 1.41 1.22 1ni5A1 THR 209 H -0.46 0.38 -0.28 -0.55 8.28 7.37 1ni5A1 THR 209 HA -0.69 0.06 0.43 -0.75 4.39 3.43 1ni5A1 THR 209 HB -0.37 0.08 0.06 -0.04 4.32 4.04 1ni5A1 THR 209 HG23 -0.78 0.01 -0.02 -0.04 1.22 0.40 1ni5A1 ALA 210 H -0.20 0.34 -0.22 -0.55 8.40 7.77 1ni5A1 ALA 210 HA -0.09 0.08 0.42 -0.75 4.34 4.00 1ni5A1 ALA 210 HB3 -0.08 0.04 0.11 -0.04 1.41 1.45 1ni5A1 ARG 211 H -0.16 0.31 -0.36 -0.55 8.46 7.69 1ni5A1 ARG 211 HA -0.07 0.03 0.40 -0.75 4.34 3.94 1ni5A1 ARG 211 HB2 -0.11 0.07 0.17 -0.04 1.90 2.00 1ni5A1 ARG 211 HB3 -0.14 0.19 0.16 -0.04 1.80 1.98 1ni5A1 ARG 211 HG2 -0.07 -0.02 -0.05 -0.04 1.67 1.49 1ni5A1 ARG 211 HG3 -0.06 -0.02 0.05 -0.04 1.67 1.60 1ni5A1 ARG 211 HD2 -0.08 -0.00 0.01 -0.04 3.22 3.11 1ni5A1 ARG 211 HD3 -0.05 -0.02 -0.01 -0.04 3.22 3.11 1ni5A1 SER 212 H -0.23 0.43 -0.10 -0.55 8.46 8.01 1ni5A1 SER 212 HA -0.07 -0.00 0.41 -0.75 4.49 4.08 1ni5A1 SER 212 HB2 -0.50 0.09 0.17 -0.04 3.95 3.67 1ni5A1 SER 212 HB3 -0.04 -0.02 -0.01 -0.04 3.93 3.82 1ni5A1 ALA 213 H -0.10 0.62 -0.10 -0.55 8.40 8.27 1ni5A1 ALA 213 HA 0.25 0.24 0.46 -0.75 4.34 4.54 1ni5A1 ALA 213 HB3 0.13 0.03 0.04 -0.04 1.41 1.57 1ni5A1 ALA 214 H -0.02 0.69 -0.18 -0.55 8.40 8.35 1ni5A1 ALA 214 HA -0.01 0.01 0.38 -0.75 4.34 3.97 1ni5A1 ALA 214 HB3 -0.03 0.02 0.13 -0.04 1.41 1.48 1ni5A1 LEU 215 H -0.02 0.50 -0.20 -0.55 8.37 8.12 1ni5A1 LEU 215 HA -0.02 -0.01 0.51 -0.75 4.35 4.08 1ni5A1 LEU 215 HB2 -0.01 0.11 0.17 -0.04 1.64 1.87 1ni5A1 LEU 215 HB3 -0.01 -0.08 0.04 -0.04 1.64 1.54 1ni5A1 LEU 215 HG -0.03 0.17 0.07 -0.04 1.64 1.81 1ni5A1 LEU 215 HD13 -0.04 -0.03 -0.06 -0.04 0.93 0.76 1ni5A1 LEU 215 HD23 -0.02 -0.02 0.01 -0.04 0.89 0.81 1ni5A1 CYS 216 H 0.03 0.68 -0.09 -0.55 8.50 8.57 1ni5A1 CYS 216 HA 0.00 -0.06 0.43 -0.75 4.58 4.20 1ni5A1 CYS 216 HB2 0.04 0.26 0.08 -0.04 2.97 3.31 1ni5A1 CYS 216 HB3 -0.00 0.04 -0.03 -0.04 2.97 2.94 1ni5A1 ALA 217 H 0.00 0.59 -0.12 -0.55 8.40 8.32 1ni5A1 ALA 217 HA -0.02 0.01 0.42 -0.75 4.34 4.00 1ni5A1 ALA 217 HB3 -0.02 0.06 0.13 -0.04 1.41 1.54 1ni5A1 GLU 218 H -0.01 0.59 -0.05 -0.55 8.60 8.58 1ni5A1 GLU 218 HA -0.02 0.01 0.37 -0.75 4.29 3.89 1ni5A1 GLU 218 HB2 -0.02 0.04 0.14 -0.04 2.09 2.21 1ni5A1 GLU 218 HB3 -0.02 0.11 0.16 -0.04 1.99 2.21 1ni5A1 GLU 218 HG2 -0.02 -0.03 -0.20 -0.04 2.34 2.05 1ni5A1 GLU 218 HG3 -0.02 -0.02 0.06 -0.04 2.34 2.32 1ni5A1 GLN 219 H -0.01 0.51 -0.33 -0.55 8.47 8.09 1ni5A1 GLN 219 HA -0.02 0.00 0.51 -0.75 4.36 4.10 1ni5A1 GLN 219 HB2 -0.01 0.16 0.16 -0.04 2.15 2.41 1ni5A1 GLN 219 HB3 -0.02 -0.09 0.05 -0.04 2.02 1.92 1ni5A1 GLN 219 HG2 -0.01 0.23 0.11 -0.04 2.40 2.69 1ni5A1 GLN 219 HG3 -0.01 -0.05 0.02 -0.04 2.39 2.31 1ni5A1 GLN 219 HE21 -0.01 -0.03 -0.00 -0.04 6.97 6.89 1ni5A1 GLN 219 HE22 -0.01 -0.01 -0.00 -0.04 7.69 7.63 1ni5A1 GLU 220 H -0.02 0.60 -0.04 -0.55 8.60 8.59 1ni5A1 GLU 220 HA -0.02 -0.03 0.44 -0.75 4.29 3.92 1ni5A1 GLU 220 HB2 -0.03 0.16 0.16 -0.04 2.09 2.34 1ni5A1 GLU 220 HB3 -0.03 -0.02 0.02 -0.04 1.99 1.92 1ni5A1 GLU 220 HG2 -0.03 0.11 -0.06 -0.04 2.34 2.32 1ni5A1 GLU 220 HG3 -0.03 0.02 -0.11 -0.04 2.34 2.18 1ni5A1 SER 221 H -0.02 0.56 -0.25 -0.55 8.46 8.21 1ni5A1 SER 221 HA -0.02 0.06 0.50 -0.75 4.49 4.27 1ni5A1 SER 221 HB2 -0.02 -0.05 0.07 -0.04 3.95 3.91 1ni5A1 SER 221 HB3 -0.02 0.05 0.07 -0.04 3.93 3.99 1ni5A1 LEU 222 H -0.02 0.37 -0.26 -0.55 8.37 7.91 1ni5A1 LEU 222 HA -0.02 0.01 0.46 -0.75 4.35 4.05 1ni5A1 LEU 222 HB2 -0.02 0.13 0.23 -0.04 1.64 1.95 1ni5A1 LEU 222 HB3 -0.02 0.09 0.16 -0.04 1.64 1.83 1ni5A1 LEU 222 HG -0.02 -0.01 0.05 -0.04 1.64 1.62 1ni5A1 LEU 222 HD13 -0.02 -0.01 -0.01 -0.04 0.93 0.85 1ni5A1 LEU 222 HD23 -0.02 -0.02 0.03 -0.04 0.89 0.85 1ni5A1 LEU 223 H -0.02 0.59 -0.11 -0.55 8.37 8.28 1ni5A1 LEU 223 HA -0.02 -0.03 0.38 -0.75 4.35 3.93 1ni5A1 LEU 223 HB2 -0.02 0.18 0.13 -0.04 1.64 1.89 1ni5A1 LEU 223 HB3 -0.02 -0.04 -0.02 -0.04 1.64 1.52 1ni5A1 LEU 223 HG -0.02 0.20 0.06 -0.04 1.64 1.83 1ni5A1 LEU 223 HD13 -0.03 -0.02 -0.02 -0.04 0.93 0.83 1ni5A1 LEU 223 HD23 -0.02 -0.03 -0.03 -0.04 0.89 0.77 1ni5A1 ASP 224 H -0.02 0.45 -0.29 -0.55 8.40 8.00 1ni5A1 ASP 224 HA -0.02 0.00 0.33 -0.75 4.63 4.19 1ni5A1 ASP 224 HB2 -0.02 0.17 0.24 -0.04 2.71 3.06 1ni5A1 ASP 224 HB3 -0.02 -0.04 0.00 -0.04 2.70 2.61 1ni5A1 GLU 225 H -0.02 0.53 -0.24 -0.55 8.60 8.33 1ni5A1 GLU 225 HA -0.01 -0.00 0.45 -0.75 4.29 3.96 1ni5A1 GLU 225 HB2 -0.01 -0.00 0.16 -0.04 2.09 2.18 1ni5A1 GLU 225 HB3 -0.02 0.20 0.29 -0.04 1.99 2.43 1ni5A1 GLU 225 HG2 -0.01 -0.00 -0.20 -0.04 2.34 2.08 1ni5A1 GLU 225 HG3 -0.01 -0.04 0.03 -0.04 2.34 2.27 1ni5A1 LEU 226 H -0.02 0.67 0.07 -0.55 8.37 8.55 1ni5A1 LEU 226 HA -0.02 -0.04 0.32 -0.75 4.35 3.86 1ni5A1 LEU 226 HB2 -0.02 0.04 0.14 -0.04 1.64 1.76 1ni5A1 LEU 226 HB3 -0.02 -0.07 0.03 -0.04 1.64 1.54 1ni5A1 LEU 226 HG -0.02 0.10 0.08 -0.04 1.64 1.76 1ni5A1 LEU 226 HD13 -0.02 -0.03 -0.05 -0.04 0.93 0.79 1ni5A1 LEU 226 HD23 -0.02 -0.02 0.03 -0.04 0.89 0.84 1ni5A1 LEU 227 H -0.02 0.65 -0.40 -0.55 8.37 8.06 1ni5A1 LEU 227 HA -0.02 0.09 0.88 -0.75 4.35 4.55 1ni5A1 LEU 227 HB2 -0.01 0.12 -0.03 -0.04 1.64 1.68 1ni5A1 LEU 227 HB3 -0.02 -0.10 0.02 -0.04 1.64 1.51 1ni5A1 LEU 227 HG -0.02 0.12 -0.06 -0.04 1.64 1.64 1ni5A1 LEU 227 HD13 -0.02 -0.02 -0.16 -0.04 0.93 0.69 1ni5A1 LEU 227 HD23 -0.03 -0.01 -0.11 -0.04 0.89 0.70 1ni5A1 ALA 228 H -0.01 0.58 -0.04 -0.55 8.40 8.38 1ni5A1 ALA 228 HA -0.00 0.02 0.38 -0.75 4.34 3.99 1ni5A1 ALA 228 HB3 -0.01 0.01 0.17 -0.04 1.41 1.54 1ni5A1 ASP 229 H -0.01 0.17 -0.15 -0.55 8.40 7.87 1ni5A1 ASP 229 HA 0.01 0.04 0.43 -0.75 4.63 4.35 1ni5A1 ASP 229 HB2 -0.01 0.01 0.10 -0.04 2.71 2.76 1ni5A1 ASP 229 HB3 -0.01 0.01 0.01 -0.04 2.70 2.67 1ni5A1 ASP 230 H -0.01 0.14 -0.08 -0.55 8.40 7.91 1ni5A1 ASP 230 HA 0.02 -0.02 0.36 -0.75 4.63 4.24 1ni5A1 ASP 230 HB2 -0.01 0.17 0.18 -0.04 2.71 3.01 1ni5A1 ASP 230 HB3 -0.01 -0.01 -0.03 -0.04 2.70 2.61 1ni5A1 LEU 231 H 0.01 0.57 -0.31 -0.55 8.37 8.09 1ni5A1 LEU 231 HA 0.01 -0.01 0.41 -0.75 4.35 4.00 1ni5A1 LEU 231 HB2 0.01 0.05 -0.03 -0.04 1.64 1.63 1ni5A1 LEU 231 HB3 0.02 0.04 -0.02 -0.04 1.64 1.64 1ni5A1 LEU 231 HG 0.02 -0.07 -0.05 -0.04 1.64 1.51 1ni5A1 LEU 231 HD13 0.02 -0.01 -0.09 -0.04 0.93 0.80 1ni5A1 LEU 231 HD23 0.07 -0.00 -0.07 -0.04 0.89 0.84 1ni5A1 ALA 232 H 0.02 0.69 0.12 -0.55 8.40 8.68 1ni5A1 ALA 232 HA 0.01 0.02 0.40 -0.75 4.34 4.02 1ni5A1 ALA 232 HB3 0.02 -0.03 0.13 -0.04 1.41 1.50 1ni5A1 HIS 233 H 0.11 0.57 -0.12 -0.55 8.41 8.43 1ni5A1 HIS 233 HA -0.02 0.00 0.42 -0.75 4.63 4.28 1ni5A1 HIS 233 HB2 -0.02 -0.08 0.07 -0.04 3.26 3.20 1ni5A1 HIS 233 HB3 -0.02 0.08 0.13 -0.04 3.20 3.35 1ni5A1 HIS 233 HD2 -0.02 0.04 -0.08 -0.04 6.97 6.86 1ni5A1 HIS 233 HE1 -0.01 -0.05 -0.01 -0.04 7.75 7.63 1ni5A1 CYS 234 H 0.03 0.54 0.01 -0.55 8.50 8.52 1ni5A1 CYS 234 HA -0.20 0.01 0.59 -0.75 4.58 4.22 1ni5A1 CYS 234 HB2 -0.06 0.05 0.11 -0.04 2.97 3.03 1ni5A1 CYS 234 HB3 -0.10 -0.04 0.15 -0.04 2.97 2.93 1ni5A1 GLN 235 H -0.05 0.54 -0.24 -0.55 8.47 8.17 1ni5A1 GLN 235 HA -0.09 0.12 0.88 -0.75 4.36 4.51 1ni5A1 GLN 235 HB2 0.02 0.03 0.11 -0.04 2.15 2.27 1ni5A1 GLN 235 HB3 0.01 -0.00 0.12 -0.04 2.02 2.10 1ni5A1 GLN 235 HG2 0.07 0.06 -0.06 -0.04 2.40 2.44 1ni5A1 GLN 235 HG3 0.15 0.04 0.01 -0.04 2.39 2.55 1ni5A1 GLN 235 HE21 0.06 -0.06 -0.07 -0.04 6.97 6.87 1ni5A1 GLN 235 HE22 0.05 0.02 -0.08 -0.04 7.69 7.64 1ni5A1 SER 236 H -0.10 0.39 0.28 -0.55 8.46 8.49 1ni5A1 SER 236 HA -0.07 0.20 0.53 -0.75 4.49 4.39 1ni5A1 SER 236 HB2 -0.07 -0.01 0.20 -0.04 3.95 4.03 1ni5A1 SER 236 HB3 -0.13 0.08 0.08 -0.04 3.93 3.91 1ni5A1 PRO 237 HA 0.00 0.18 0.60 -0.51 4.44 4.71 1ni5A1 PRO 237 HB2 0.01 -0.01 0.07 -0.04 2.28 2.31 1ni5A1 PRO 237 HB3 0.01 0.03 0.10 -0.04 2.02 2.12 1ni5A1 PRO 237 HG2 -0.00 0.01 0.09 -0.04 2.03 2.09 1ni5A1 PRO 237 HG3 -0.01 0.10 0.05 -0.04 2.03 2.14 1ni5A1 PRO 237 HD2 -0.02 0.03 0.25 -0.04 3.68 3.90 1ni5A1 PRO 237 HD3 -0.03 0.20 0.23 -0.04 3.65 4.00 1ni5A1 GLN 238 H -0.02 0.07 -0.01 -0.55 8.47 7.96 1ni5A1 GLN 238 HA 0.04 0.09 0.36 -0.75 4.36 4.09 1ni5A1 GLN 238 HB2 -0.13 -0.10 0.03 -0.04 2.15 1.91 1ni5A1 GLN 238 HB3 0.01 0.06 -0.02 -0.04 2.02 2.03 1ni5A1 GLN 238 HG2 0.09 0.04 0.02 -0.04 2.40 2.50 1ni5A1 GLN 238 HG3 0.08 0.03 0.04 -0.04 2.39 2.50 1ni5A1 GLN 238 HE21 0.00 0.01 0.07 -0.04 6.97 7.01 1ni5A1 GLN 238 HE22 0.02 0.04 0.03 -0.04 7.69 7.74 1ni5A1 GLY 239 H -0.03 -0.08 -0.38 -0.55 8.43 7.40 1ni5A1 GLY 239 HA2 0.08 0.11 0.18 -0.51 4.01 3.87 1ni5A1 GLY 239 HA3 0.07 0.22 0.88 -0.51 4.01 4.66 1ni5A1 THR 240 H -0.11 -0.16 0.10 -0.55 8.28 7.56 1ni5A1 THR 240 HA 0.10 0.28 0.97 -0.75 4.39 4.99 1ni5A1 THR 240 HB -0.71 0.09 0.10 -0.04 4.32 3.76 1ni5A1 THR 240 HG23 -1.45 -0.02 -0.18 -0.04 1.22 -0.47 1ni5A1 LEU 241 H -0.50 0.37 0.32 -0.55 8.37 8.01 1ni5A1 LEU 241 HA -0.39 0.38 1.08 -0.75 4.35 4.67 1ni5A1 LEU 241 HB2 -1.98 -0.00 -0.07 -0.04 1.64 -0.45 1ni5A1 LEU 241 HB3 -0.86 -0.14 0.11 -0.04 1.64 0.70 1ni5A1 LEU 241 HG -0.32 0.15 -0.15 -0.04 1.64 1.27 1ni5A1 LEU 241 HD13 -0.35 0.03 -0.19 -0.04 0.93 0.39 1ni5A1 LEU 241 HD23 -0.47 -0.04 -0.13 -0.04 0.89 0.22 1ni5A1 GLN 242 H -0.21 1.03 0.41 -0.55 8.47 9.16 1ni5A1 GLN 242 HA -0.12 0.10 0.67 -0.75 4.36 4.26 1ni5A1 GLN 242 HB2 -0.14 -0.04 0.22 -0.04 2.15 2.16 1ni5A1 GLN 242 HB3 -0.10 -0.08 0.11 -0.04 2.02 1.90 1ni5A1 GLN 242 HG2 -0.17 0.29 0.10 -0.04 2.40 2.58 1ni5A1 GLN 242 HG3 -0.21 0.07 0.07 -0.04 2.39 2.27 1ni5A1 GLN 242 HE21 -0.08 -0.05 0.01 -0.04 6.97 6.81 1ni5A1 GLN 242 HE22 -0.12 0.07 -0.02 -0.04 7.69 7.58 1ni5A1 ILE 243 H -0.04 0.50 0.32 -0.55 8.25 8.48 1ni5A1 ILE 243 HA 0.10 0.09 0.48 -0.75 4.18 4.10 1ni5A1 ILE 243 HB -0.03 -0.05 0.09 -0.04 1.89 1.86 1ni5A1 ILE 243 HG12 -0.05 -0.02 -0.09 -0.04 1.49 1.30 1ni5A1 ILE 243 HG13 -0.05 0.03 -0.21 -0.04 1.21 0.94 1ni5A1 ILE 243 HG23 -0.09 0.03 -0.17 -0.04 0.93 0.65 1ni5A1 ILE 243 HD13 -0.10 -0.01 -0.08 -0.04 0.88 0.64 1ni5A1 VAL 244 H 0.01 0.08 0.08 -0.55 8.24 7.87 1ni5A1 VAL 244 HA 0.06 0.02 0.30 -0.75 4.13 3.76 1ni5A1 VAL 244 HB 0.02 0.04 0.08 -0.04 2.12 2.21 1ni5A1 VAL 244 HG13 0.04 -0.02 -0.13 -0.04 0.97 0.82 1ni5A1 VAL 244 HG23 0.01 -0.01 0.10 -0.04 0.95 1.00 1ni5A1 PRO 245 HA 0.09 0.02 0.28 -0.51 4.44 4.32 1ni5A1 PRO 245 HB2 0.11 0.09 0.04 -0.04 2.28 2.48 1ni5A1 PRO 245 HB3 0.32 -0.04 0.03 -0.04 2.02 2.29 1ni5A1 PRO 245 HG2 -0.14 0.11 -0.04 -0.04 2.03 1.92 1ni5A1 PRO 245 HG3 0.10 -0.04 -0.04 -0.04 2.03 2.01 1ni5A1 PRO 245 HD2 -0.00 0.33 -0.51 -0.04 3.68 3.46 1ni5A1 PRO 245 HD3 0.00 -0.06 -0.05 -0.04 3.65 3.50 1ni5A1 LEU 247 HA 0.53 -0.08 0.23 -0.75 4.35 4.27 1ni5A1 LEU 247 HB2 0.12 0.07 0.02 -0.04 1.64 1.81 1ni5A1 LEU 247 HB3 0.15 -0.09 -0.03 -0.04 1.64 1.62 1ni5A1 LEU 247 HG 0.19 0.17 -0.07 -0.04 1.64 1.89 1ni5A1 LEU 247 HD13 0.06 -0.01 0.02 -0.04 0.93 0.95 1ni5A1 LEU 247 HD23 0.12 -0.02 -0.04 -0.04 0.89 0.91 1ni5A1 ALA 248 H 0.05 0.30 0.04 -0.55 8.40 8.25 1ni5A1 ALA 248 HA 0.03 0.11 0.54 -0.75 4.34 4.27 1ni5A1 ALA 248 HB3 0.01 0.01 0.09 -0.04 1.41 1.48 1ni5A1 SER 250 HA -0.10 0.05 0.16 -0.75 4.49 3.84 1ni5A1 SER 250 HB2 -0.07 -0.10 0.10 -0.04 3.95 3.85 1ni5A1 SER 250 HB3 -0.06 0.12 0.18 -0.04 3.93 4.12 1ni5A1 ASP 251 H -0.10 0.15 0.08 -0.55 8.40 7.98 1ni5A1 ASP 251 HA -0.25 0.12 0.35 -0.75 4.63 4.10 1ni5A1 ASP 251 HB2 -0.06 -0.05 0.12 -0.04 2.71 2.67 1ni5A1 ASP 251 HB3 -0.07 0.02 0.01 -0.04 2.70 2.62 1ni5A1 ALA 252 H -0.08 0.09 -0.14 -0.55 8.40 7.72 1ni5A1 ALA 252 HA -0.06 0.05 0.37 -0.75 4.34 3.94 1ni5A1 ALA 252 HB3 -0.05 0.01 0.03 -0.04 1.41 1.36 1ni5A1 ARG 253 H -0.10 0.10 -0.28 -0.55 8.46 7.63 1ni5A1 ARG 253 HA -0.07 0.01 0.35 -0.75 4.34 3.87 1ni5A1 ARG 253 HB2 -0.11 0.14 0.17 -0.04 1.90 2.05 1ni5A1 ARG 253 HB3 -0.12 0.08 0.00 -0.04 1.80 1.72 1ni5A1 ARG 253 HG2 -0.06 -0.10 0.01 -0.04 1.67 1.48 1ni5A1 ARG 253 HG3 -0.07 0.06 0.00 -0.04 1.67 1.63 1ni5A1 ARG 253 HD2 -0.06 -0.02 -0.02 -0.04 3.22 3.07 1ni5A1 ARG 253 HD3 -0.05 -0.02 -0.02 -0.04 3.22 3.09 1ni5A1 ARG 254 H -0.22 0.67 -0.03 -0.55 8.46 8.32 1ni5A1 ARG 254 HA -0.21 0.03 0.30 -0.75 4.34 3.71 1ni5A1 ARG 254 HB2 -0.43 0.05 0.11 -0.04 1.90 1.58 1ni5A1 ARG 254 HB3 -0.52 -0.05 -0.04 -0.04 1.80 1.15 1ni5A1 ARG 254 HG2 -0.56 0.02 -0.04 -0.04 1.67 1.05 1ni5A1 ARG 254 HG3 -0.48 0.19 -0.03 -0.04 1.67 1.31 1ni5A1 ARG 254 HD2 -2.77 -0.05 -0.07 -0.04 3.22 0.28 1ni5A1 ARG 254 HD3 -1.60 0.10 -0.11 -0.04 3.22 1.58 1ni5A1 ALA 255 H -0.13 0.63 -0.13 -0.55 8.40 8.23 1ni5A1 ALA 255 HA -0.01 -0.02 0.33 -0.75 4.34 3.88 1ni5A1 ALA 255 HB3 -0.03 -0.01 0.06 -0.04 1.41 1.39 1ni5A1 ALA 256 H -0.05 0.71 -0.09 -0.55 8.40 8.42 1ni5A1 ALA 256 HA -0.02 -0.06 0.39 -0.75 4.34 3.89 1ni5A1 ALA 256 HB3 -0.03 0.01 0.09 -0.04 1.41 1.44 1ni5A1 ILE 257 H -0.04 0.55 -0.26 -0.55 8.25 7.95 1ni5A1 ILE 257 HA 0.01 0.03 0.47 -0.75 4.18 3.94 1ni5A1 ILE 257 HB -0.05 0.15 0.15 -0.04 1.89 2.09 1ni5A1 ILE 257 HG12 -0.04 0.02 -0.07 -0.04 1.49 1.35 1ni5A1 ILE 257 HG13 -0.05 0.00 -0.12 -0.04 1.21 1.00 1ni5A1 ILE 257 HG23 -0.02 -0.00 -0.22 -0.04 0.93 0.64 1ni5A1 ILE 257 HD13 -0.01 -0.00 -0.14 -0.04 0.88 0.69 1ni5A1 ILE 258 H 0.02 0.82 0.14 -0.55 8.25 8.68 1ni5A1 ILE 258 HA 0.23 0.02 0.31 -0.75 4.18 4.00 1ni5A1 ILE 258 HB 0.10 0.03 0.08 -0.04 1.89 2.05 1ni5A1 ILE 258 HG12 0.06 -0.01 -0.02 -0.04 1.49 1.48 1ni5A1 ILE 258 HG13 0.02 0.20 -0.04 -0.04 1.21 1.35 1ni5A1 ILE 258 HG23 0.30 -0.02 -0.16 -0.04 0.93 1.01 1ni5A1 ILE 258 HD13 0.22 -0.02 -0.09 -0.04 0.88 0.95 1ni5A1 ARG 259 H 0.05 0.65 -0.40 -0.55 8.46 8.21 1ni5A1 ARG 259 HA -0.01 -0.02 0.32 -0.75 4.34 3.88 1ni5A1 ARG 259 HB2 -0.00 0.01 0.05 -0.04 1.90 1.91 1ni5A1 ARG 259 HB3 -0.01 0.14 0.13 -0.04 1.80 2.03 1ni5A1 ARG 259 HG2 -0.04 0.03 -0.22 -0.04 1.67 1.40 1ni5A1 ARG 259 HG3 -0.05 -0.00 -0.07 -0.04 1.67 1.50 1ni5A1 ARG 259 HD2 -0.03 -0.03 -0.06 -0.04 3.22 3.06 1ni5A1 ARG 259 HD3 -0.04 -0.04 -0.04 -0.04 3.22 3.07 1ni5A1 ARG 260 H 0.02 0.56 -0.06 -0.55 8.46 8.43 1ni5A1 ARG 260 HA -0.04 -0.02 0.40 -0.75 4.34 3.92 1ni5A1 ARG 260 HB2 0.01 0.24 0.26 -0.04 1.90 2.37 1ni5A1 ARG 260 HB3 0.02 -0.00 -0.02 -0.04 1.80 1.76 1ni5A1 ARG 260 HG2 -0.02 -0.02 0.02 -0.04 1.67 1.61 1ni5A1 ARG 260 HG3 -0.03 -0.06 0.04 -0.04 1.67 1.59 1ni5A1 ARG 260 HD2 -0.01 -0.01 -0.06 -0.04 3.22 3.10 1ni5A1 ARG 260 HD3 -0.02 -0.06 -0.04 -0.04 3.22 3.06 1ni5A1 TRP 261 H 0.21 0.75 -0.28 -0.55 7.97 8.10 1ni5A1 TRP 261 HA -0.09 0.04 0.39 -0.75 4.62 4.20 1ni5A1 TRP 261 HB2 -0.06 -0.01 -0.03 -0.04 3.23 3.09 1ni5A1 TRP 261 HB3 -0.06 0.08 0.10 -0.04 3.23 3.30 1ni5A1 TRP 261 HD1 -0.07 0.02 -0.14 -0.04 7.22 6.98 1ni5A1 TRP 261 HE1 -0.07 0.21 -0.26 -0.04 10.20 10.04 1ni5A1 TRP 261 HE3 -0.03 0.13 0.02 -0.04 7.59 7.67 1ni5A1 TRP 261 HZ2 0.07 -0.01 -0.11 -0.04 7.44 7.36 1ni5A1 TRP 261 HZ3 0.10 -0.06 -0.11 -0.04 7.13 7.01 1ni5A1 TRP 261 HH2 0.20 -0.05 -0.38 -0.04 7.19 6.92 1ni5A1 LEU 262 H -0.06 0.67 -0.07 -0.55 8.37 8.36 1ni5A1 LEU 262 HA -1.28 -0.01 0.34 -0.75 4.35 2.66 1ni5A1 LEU 262 HB2 -0.28 0.15 0.08 -0.04 1.64 1.55 1ni5A1 LEU 262 HB3 -0.69 -0.04 -0.09 -0.04 1.64 0.79 1ni5A1 LEU 262 HG 0.01 0.12 0.02 -0.04 1.64 1.75 1ni5A1 LEU 262 HD13 -0.02 -0.03 -0.11 -0.04 0.93 0.72 1ni5A1 LEU 262 HD23 -0.97 -0.02 -0.05 -0.04 0.89 -0.19 1ni5A1 ALA 263 H -0.25 0.40 -0.47 -0.55 8.40 7.53 1ni5A1 ALA 263 HA -0.29 0.04 0.42 -0.75 4.34 3.76 1ni5A1 ALA 263 HB3 -0.14 0.05 0.07 -0.04 1.41 1.34 1ni5A1 GLY 264 H -0.25 0.42 -0.25 -0.55 8.43 7.80 1ni5A1 GLY 264 HA2 -0.14 -0.01 0.41 -0.51 4.01 3.76 1ni5A1 GLY 264 HA3 -0.17 0.08 0.33 -0.51 4.01 3.74 1ni5A1 GLN 265 H -0.58 0.30 -0.28 -0.55 8.47 7.36 1ni5A1 GLN 265 HA -0.22 0.08 0.48 -0.75 4.36 3.94 1ni5A1 GLN 265 HB2 -1.14 0.02 -0.02 -0.04 2.15 0.97 1ni5A1 GLN 265 HB3 -0.29 -0.04 0.11 -0.04 2.02 1.77 1ni5A1 GLN 265 HG2 -0.99 0.11 0.02 -0.04 2.40 1.50 1ni5A1 GLN 265 HG3 -0.71 -0.11 0.04 -0.04 2.39 1.57 1ni5A1 GLN 265 HE21 0.09 0.02 0.13 -0.04 6.97 7.16 1ni5A1 GLN 265 HE22 0.17 -0.03 0.13 -0.04 7.69 7.91 1ni5A1 ASN 266 H -0.31 0.32 -1.03 -0.55 8.53 6.96 1ni5A1 ASN 266 HA -0.22 0.10 0.34 -0.75 4.76 4.22 1ni5A1 ASN 266 HB2 -0.13 0.11 -0.09 -0.04 2.88 2.72 1ni5A1 ASN 266 HB3 -0.12 -0.12 0.18 -0.04 2.79 2.68 1ni5A1 ASN 266 HD21 -0.07 -0.05 -0.01 -0.04 7.03 6.86 1ni5A1 ASN 266 HD22 -0.07 -0.03 -0.08 -0.04 7.74 7.51 1ni5A1 ALA 267 H -0.54 0.39 -0.03 -0.55 8.40 7.67 1ni5A1 ALA 267 HA -0.44 0.13 0.65 -0.75 4.34 3.93 1ni5A1 ALA 267 HB3 -1.49 -0.01 -0.03 -0.04 1.41 -0.16 1ni5A1 PRO 268 HA -0.10 0.14 0.29 -0.51 4.44 4.26 1ni5A1 PRO 268 HB2 0.00 -0.03 0.04 -0.04 2.28 2.25 1ni5A1 PRO 268 HB3 0.01 0.02 0.05 -0.04 2.02 2.06 1ni5A1 PRO 268 HG2 0.07 0.00 0.06 -0.04 2.03 2.11 1ni5A1 PRO 268 HG3 0.17 -0.00 0.06 -0.04 2.03 2.21 1ni5A1 PRO 268 HD2 -0.09 0.10 0.16 -0.04 3.68 3.81 1ni5A1 PRO 268 HD3 -0.04 0.15 0.14 -0.04 3.65 3.86 1ni5A1 PRO 270 HA -0.00 -0.10 -0.02 -0.51 4.44 3.81 1ni5A1 PRO 270 HB2 0.00 -0.08 -0.14 -0.04 2.28 2.02 1ni5A1 PRO 270 HB3 0.02 -0.06 0.04 -0.04 2.02 1.99 1ni5A1 PRO 270 HG2 -0.08 -0.01 -0.11 -0.04 2.03 1.79 1ni5A1 PRO 270 HG3 -0.15 0.15 0.14 -0.04 2.03 2.12 1ni5A1 PRO 270 HD2 -0.08 -0.10 -0.09 -0.04 3.68 3.38 1ni5A1 PRO 270 HD3 -0.16 0.10 -1.09 -0.04 3.65 2.45 1ni5A1 SER 271 H 0.02 0.11 0.09 -0.55 8.46 8.13 1ni5A1 SER 271 HA -0.01 0.19 0.60 -0.75 4.49 4.51 1ni5A1 SER 271 HB2 0.01 0.08 0.13 -0.04 3.95 4.13 1ni5A1 SER 271 HB3 0.01 0.12 0.13 -0.04 3.93 4.15 1ni5A1 ARG 272 H -0.00 0.24 0.20 -0.55 8.46 8.34 1ni5A1 ARG 272 HA 0.01 0.13 0.32 -0.75 4.34 4.04 1ni5A1 ARG 272 HB2 -0.00 0.02 0.12 -0.04 1.90 2.00 1ni5A1 ARG 272 HB3 -0.00 0.03 0.06 -0.04 1.80 1.85 1ni5A1 ARG 272 HG2 -0.02 0.04 0.09 -0.04 1.67 1.74 1ni5A1 ARG 272 HG3 -0.02 0.04 0.08 -0.04 1.67 1.73 1ni5A1 ARG 272 HD2 -0.02 -0.04 0.21 -0.04 3.22 3.34 1ni5A1 ARG 272 HD3 -0.02 0.09 0.17 -0.04 3.22 3.42 1ni5A1 ASP 273 H 0.02 0.07 -0.35 -0.55 8.40 7.59 1ni5A1 ASP 273 HA 0.03 0.13 0.52 -0.75 4.63 4.57 1ni5A1 ASP 273 HB2 0.02 0.02 0.06 -0.04 2.71 2.76 1ni5A1 ASP 273 HB3 0.03 0.04 -0.05 -0.04 2.70 2.68 1ni5A1 ALA 274 H 0.04 0.13 -0.21 -0.55 8.40 7.81 1ni5A1 ALA 274 HA 0.07 0.05 0.41 -0.75 4.34 4.11 1ni5A1 ALA 274 HB3 0.06 0.06 0.11 -0.04 1.41 1.59 1ni5A1 LEU 275 H 0.05 0.46 -0.24 -0.55 8.37 8.09 1ni5A1 LEU 275 HA 0.11 0.05 0.26 -0.75 4.35 4.02 1ni5A1 LEU 275 HB2 0.04 0.17 0.05 -0.04 1.64 1.86 1ni5A1 LEU 275 HB3 0.05 -0.03 -0.01 -0.04 1.64 1.62 1ni5A1 LEU 275 HG 0.03 0.05 -0.20 -0.04 1.64 1.47 1ni5A1 LEU 275 HD13 0.00 -0.00 -0.08 -0.04 0.93 0.81 1ni5A1 LEU 275 HD23 0.06 0.01 -0.14 -0.04 0.89 0.78 1ni5A1 VAL 276 H 0.06 0.20 -0.51 -0.55 8.24 7.44 1ni5A1 VAL 276 HA 0.11 0.03 0.42 -0.75 4.13 3.93 1ni5A1 VAL 276 HB 0.06 0.13 0.22 -0.04 2.12 2.49 1ni5A1 VAL 276 HG13 0.07 -0.02 -0.12 -0.04 0.97 0.86 1ni5A1 VAL 276 HG23 0.04 0.04 0.05 -0.04 0.95 1.04 1ni5A1 ARG 277 H 0.08 0.61 -0.00 -0.55 8.46 8.60 1ni5A1 ARG 277 HA 0.08 -0.02 0.38 -0.75 4.34 4.03 1ni5A1 ARG 277 HB2 0.08 0.10 0.15 -0.04 1.90 2.19 1ni5A1 ARG 277 HB3 0.06 -0.03 -0.02 -0.04 1.80 1.77 1ni5A1 ARG 277 HG2 0.05 -0.04 0.02 -0.04 1.67 1.66 1ni5A1 ARG 277 HG3 0.06 0.17 0.05 -0.04 1.67 1.91 1ni5A1 ARG 277 HD2 0.05 -0.00 -0.02 -0.04 3.22 3.21 1ni5A1 ARG 277 HD3 0.04 0.01 -0.01 -0.04 3.22 3.22 1ni5A1 ILE 278 H 0.13 0.69 -0.12 -0.55 8.25 8.41 1ni5A1 ILE 278 HA 0.12 0.00 0.28 -0.75 4.18 3.84 1ni5A1 ILE 278 HB 0.20 0.14 0.06 -0.04 1.89 2.24 1ni5A1 ILE 278 HG12 0.20 -0.03 -0.03 -0.04 1.49 1.59 1ni5A1 ILE 278 HG13 0.15 0.13 -0.02 -0.04 1.21 1.43 1ni5A1 ILE 278 HG23 0.23 -0.01 -0.22 -0.04 0.93 0.90 1ni5A1 ILE 278 HD13 0.24 -0.01 -0.14 -0.04 0.88 0.92 1ni5A1 TRP 279 H 0.30 0.40 -0.30 -0.55 7.97 7.82 1ni5A1 TRP 279 HA 0.02 -0.00 0.53 -0.75 4.62 4.41 1ni5A1 TRP 279 HB2 0.01 0.02 0.05 -0.04 3.23 3.27 1ni5A1 TRP 279 HB3 0.02 0.08 0.12 -0.04 3.23 3.41 1ni5A1 TRP 279 HD1 0.01 -0.02 -0.19 -0.04 7.22 6.97 1ni5A1 TRP 279 HE1 0.00 0.01 -0.08 -0.04 10.20 10.09 1ni5A1 TRP 279 HE3 -0.03 -0.04 -0.05 -0.04 7.59 7.43 1ni5A1 TRP 279 HZ2 -0.01 0.04 -0.02 -0.04 7.44 7.42 1ni5A1 TRP 279 HZ3 -0.06 0.06 -0.03 -0.04 7.13 7.05 1ni5A1 TRP 279 HH2 -0.02 0.29 0.00 -0.04 7.19 7.42 1ni5A1 GLN 280 H 0.20 0.54 0.03 -0.55 8.47 8.70 1ni5A1 GLN 280 HA -0.04 0.07 0.46 -0.75 4.36 4.10 1ni5A1 GLN 280 HB2 0.09 0.02 0.09 -0.04 2.15 2.31 1ni5A1 GLN 280 HB3 0.06 -0.04 -0.00 -0.04 2.02 2.00 1ni5A1 GLN 280 HG2 0.26 0.09 0.09 -0.04 2.40 2.79 1ni5A1 GLN 280 HG3 0.12 -0.07 -0.01 -0.04 2.39 2.40 1ni5A1 GLN 280 HE21 0.24 0.00 -0.02 -0.04 6.97 7.14 1ni5A1 GLN 280 HE22 0.26 -0.02 -0.01 -0.04 7.69 7.88 1ni5A1 GLU 281 H 0.03 0.83 -0.06 -0.55 8.60 8.84 1ni5A1 GLU 281 HA -0.02 0.17 0.74 -0.75 4.29 4.42 1ni5A1 GLU 281 HB2 0.03 0.06 -0.08 -0.04 2.09 2.06 1ni5A1 GLU 281 HB3 0.02 -0.03 0.05 -0.04 1.99 1.98 1ni5A1 GLU 281 HG2 0.02 0.00 -0.10 -0.04 2.34 2.22 1ni5A1 GLU 281 HG3 0.04 -0.02 0.01 -0.04 2.34 2.32 1ni5A1 VAL 282 H -0.05 0.27 -0.26 -0.55 8.24 7.65 1ni5A1 VAL 282 HA -0.01 0.16 0.95 -0.75 4.13 4.48 1ni5A1 VAL 282 HB 0.04 0.32 0.19 -0.04 2.12 2.63 1ni5A1 VAL 282 HG13 0.08 -0.02 -0.34 -0.04 0.97 0.65 1ni5A1 VAL 282 HG23 0.06 -0.03 -0.25 -0.04 0.95 0.69 1ni5A1 ALA 283 H -0.16 0.42 0.21 -0.55 8.40 8.33 1ni5A1 ALA 283 HA -0.21 0.00 0.32 -0.75 4.34 3.70 1ni5A1 ALA 283 HB3 -0.77 0.04 0.10 -0.04 1.41 0.73 1ni5A1 LEU 284 H -0.49 0.40 -0.20 -0.55 8.37 7.53 1ni5A1 LEU 284 HA -0.31 0.10 0.60 -0.75 4.35 3.99 1ni5A1 LEU 284 HB2 -0.27 0.16 0.06 -0.04 1.64 1.54 1ni5A1 LEU 284 HB3 -0.17 -0.09 0.13 -0.04 1.64 1.47 1ni5A1 LEU 284 HG -1.21 0.07 -0.05 -0.04 1.64 0.41 1ni5A1 LEU 284 HD13 0.06 -0.03 -0.02 -0.04 0.93 0.89 1ni5A1 LEU 284 HD23 -0.22 0.01 -0.06 -0.04 0.89 0.58 1ni5A1 ALA 285 H -0.14 0.36 -0.86 -0.55 8.40 7.21 1ni5A1 ALA 285 HA -0.05 0.03 0.54 -0.75 4.34 4.11 1ni5A1 ALA 285 HB3 -0.03 0.07 -0.08 -0.04 1.41 1.33 1ni5A1 ARG 286 H -0.02 0.10 0.09 -0.55 8.46 8.09 1ni5A1 ARG 286 HA -0.02 0.10 0.50 -0.75 4.34 4.17 1ni5A1 ARG 286 HB2 -0.01 0.10 0.12 -0.04 1.90 2.07 1ni5A1 ARG 286 HB3 -0.00 -0.03 0.15 -0.04 1.80 1.88 1ni5A1 ARG 286 HG2 0.00 -0.37 -0.04 -0.04 1.67 1.23 1ni5A1 ARG 286 HG3 -0.00 0.08 0.06 -0.04 1.67 1.77 1ni5A1 ARG 286 HD2 -0.00 0.07 0.02 -0.04 3.22 3.26 1ni5A1 ARG 286 HD3 0.00 -0.01 -0.02 -0.04 3.22 3.15 1ni5A1 GLU 287 H 0.00 0.19 0.18 -0.55 8.60 8.42 1ni5A1 GLU 287 HA 0.05 0.19 0.36 -0.75 4.29 4.15 1ni5A1 GLU 287 HB2 0.01 -0.03 0.16 -0.04 2.09 2.19 1ni5A1 GLU 287 HB3 0.04 0.02 0.00 -0.04 1.99 2.01 1ni5A1 GLU 287 HG2 0.11 0.24 -0.05 -0.04 2.34 2.59 1ni5A1 GLU 287 HG3 0.04 0.10 -0.01 -0.04 2.34 2.43 1ni5A1 ASP 288 H 0.01 0.00 -0.32 -0.55 8.40 7.55 1ni5A1 ASP 288 HA 0.03 0.06 0.37 -0.75 4.63 4.34 1ni5A1 ASP 288 HB2 0.01 -0.06 0.07 -0.04 2.71 2.69 1ni5A1 ASP 288 HB3 0.01 0.05 -0.07 -0.04 2.70 2.65 1ni5A1 ALA 289 H 0.02 0.24 -0.39 -0.55 8.40 7.72 1ni5A1 ALA 289 HA 0.02 0.11 0.63 -0.75 4.34 4.35 1ni5A1 ALA 289 HB3 0.01 -0.01 0.09 -0.04 1.41 1.45 1ni5A1 SER 290 H 0.04 0.35 -0.51 -0.55 8.46 7.79 1ni5A1 SER 290 HA 0.07 0.09 0.40 -0.75 4.49 4.29 1ni5A1 SER 290 HB2 0.03 -0.01 -0.09 -0.04 3.95 3.83 1ni5A1 SER 290 HB3 0.04 -0.02 0.03 -0.04 3.93 3.94 1ni5A1 PRO 291 HA 0.03 0.10 0.60 -0.51 4.44 4.66 1ni5A1 PRO 291 HB2 0.04 -0.04 0.07 -0.04 2.28 2.30 1ni5A1 PRO 291 HB3 0.02 0.05 0.02 -0.04 2.02 2.07 1ni5A1 PRO 291 HG2 0.11 -0.38 0.25 -0.04 2.03 1.96 1ni5A1 PRO 291 HG3 0.06 0.11 -0.05 -0.04 2.03 2.11 1ni5A1 PRO 291 HD2 0.09 0.12 0.23 -0.04 3.68 4.09 1ni5A1 PRO 291 HD3 0.05 0.25 -0.19 -0.04 3.65 3.72 1ni5A1 CYS 292 H 0.03 0.21 0.17 -0.55 8.50 8.36 1ni5A1 CYS 292 HA 0.03 0.20 0.72 -0.75 4.58 4.77 1ni5A1 CYS 292 HB2 0.03 0.13 -0.24 -0.04 2.97 2.84 1ni5A1 CYS 292 HB3 0.01 -0.00 -0.04 -0.04 2.97 2.90 1ni5A1 LEU 293 H 0.04 0.66 0.24 -0.55 8.37 8.76 1ni5A1 LEU 293 HA 0.03 0.13 0.94 -0.75 4.35 4.70 1ni5A1 LEU 293 HB2 0.07 0.01 -0.09 -0.04 1.64 1.59 1ni5A1 LEU 293 HB3 0.10 -0.03 0.14 -0.04 1.64 1.81 1ni5A1 LEU 293 HG 0.07 0.09 -0.22 -0.04 1.64 1.55 1ni5A1 LEU 293 HD13 0.05 -0.00 -0.03 -0.04 0.93 0.91 1ni5A1 LEU 293 HD23 0.11 -0.03 -0.11 -0.04 0.89 0.82 1ni5A1 ARG 294 H 0.01 0.15 0.11 -0.55 8.46 8.17 1ni5A1 ARG 294 HA -0.04 0.16 0.64 -0.75 4.34 4.35 1ni5A1 ARG 294 HB2 -0.02 -0.01 0.09 -0.04 1.90 1.92 1ni5A1 ARG 294 HB3 -0.00 -0.07 0.14 -0.04 1.80 1.82 1ni5A1 ARG 294 HG2 -0.03 0.06 -0.04 -0.04 1.67 1.62 1ni5A1 ARG 294 HG3 -0.07 0.08 -0.03 -0.04 1.67 1.61 1ni5A1 ARG 294 HD2 -0.03 -0.07 -0.01 -0.04 3.22 3.07 1ni5A1 ARG 294 HD3 -0.05 0.02 -0.04 -0.04 3.22 3.11 1ni5A1 LEU 295 H -0.02 0.80 0.23 -0.55 8.37 8.84 1ni5A1 LEU 295 HA 0.08 0.07 0.84 -0.75 4.35 4.59 1ni5A1 LEU 295 HB2 0.18 0.04 -0.04 -0.04 1.64 1.78 1ni5A1 LEU 295 HB3 0.30 -0.01 0.17 -0.04 1.64 2.06 1ni5A1 LEU 295 HG 0.15 -0.05 0.01 -0.04 1.64 1.70 1ni5A1 LEU 295 HD13 0.12 0.02 -0.10 -0.04 0.93 0.92 1ni5A1 LEU 295 HD23 0.29 0.00 -0.04 -0.04 0.89 1.10 1ni5A1 GLY 296 H 0.03 0.13 -0.07 -0.55 8.43 7.98 1ni5A1 GLY 296 HA2 0.03 0.00 0.31 -0.51 4.01 3.84 1ni5A1 GLY 296 HA3 0.09 0.07 0.63 -0.51 4.01 4.29 1ni5A1 ALA 297 H 0.03 0.14 0.21 -0.55 8.40 8.23 1ni5A1 ALA 297 HA -0.18 0.06 0.43 -0.75 4.34 3.90 1ni5A1 ALA 297 HB3 -0.30 0.01 0.11 -0.04 1.41 1.19 1ni5A1 PHE 298 H 0.05 0.15 -0.35 -0.55 8.34 7.63 1ni5A1 PHE 298 HA -0.44 0.01 0.98 -0.75 4.62 4.42 1ni5A1 PHE 298 HB2 -0.60 0.09 0.05 -0.04 3.15 2.64 1ni5A1 PHE 298 HB3 -1.79 0.05 0.02 -0.04 3.06 1.30 1ni5A1 PHE 298 HD2 -0.36 -0.03 -0.18 -0.04 7.28 6.67 1ni5A1 PHE 298 HE2 0.00 -0.01 -0.03 -0.04 7.38 7.30 1ni5A1 PHE 298 HZ 0.04 0.03 -0.02 -0.04 7.32 7.33 1ni5A1 GLU 299 H -0.54 0.73 0.35 -0.55 8.60 8.59 1ni5A1 GLU 299 HA -0.16 0.11 0.79 -0.75 4.29 4.29 1ni5A1 GLU 299 HB2 -0.13 0.02 -0.12 -0.04 2.09 1.81 1ni5A1 GLU 299 HB3 -0.15 -0.02 -0.14 -0.04 1.99 1.65 1ni5A1 GLU 299 HG2 -0.29 -0.02 -0.08 -0.04 2.34 1.91 1ni5A1 GLU 299 HG3 -0.34 0.01 -0.13 -0.04 2.34 1.84 1ni5A1 ILE 300 H 0.02 0.45 0.32 -0.55 8.25 8.49 1ni5A1 ILE 300 HA 0.15 0.55 1.14 -0.75 4.18 5.27 1ni5A1 ILE 300 HB 0.23 -0.08 0.14 -0.04 1.89 2.14 1ni5A1 ILE 300 HG12 0.77 0.08 -0.05 -0.04 1.49 2.24 1ni5A1 ILE 300 HG13 0.48 -0.07 -0.10 -0.04 1.21 1.47 1ni5A1 ILE 300 HG23 0.42 -0.00 -0.13 -0.04 0.93 1.18 1ni5A1 ILE 300 HD13 0.49 -0.01 -0.07 -0.04 0.88 1.25 1ni5A1 ARG 301 H 0.17 0.39 0.37 -0.55 8.46 8.83 1ni5A1 ARG 301 HA 0.10 0.10 0.64 -0.75 4.34 4.43 1ni5A1 ARG 301 HB2 0.15 0.01 0.02 -0.04 1.90 2.04 1ni5A1 ARG 301 HB3 0.05 0.29 0.22 -0.04 1.80 2.32 1ni5A1 ARG 301 HG2 -0.22 -0.13 -0.63 -0.04 1.67 0.64 1ni5A1 ARG 301 HG3 -0.68 -0.02 -0.15 -0.04 1.67 0.78 1ni5A1 ARG 301 HD2 -0.13 -0.04 -0.23 -0.04 3.22 2.78 1ni5A1 ARG 301 HD3 -0.46 -0.01 -0.19 -0.04 3.22 2.52 1ni5A1 ARG 302 H 0.17 0.34 0.18 -0.55 8.46 8.60 1ni5A1 ARG 302 HA 0.36 0.45 1.25 -0.75 4.34 5.65 1ni5A1 ARG 302 HB2 0.08 -0.00 -0.19 -0.04 1.90 1.75 1ni5A1 ARG 302 HB3 0.10 0.01 0.06 -0.04 1.80 1.94 1ni5A1 ARG 302 HG2 0.14 -0.14 -0.32 -0.04 1.67 1.31 1ni5A1 ARG 302 HG3 0.10 -0.01 -0.03 -0.04 1.67 1.69 1ni5A1 ARG 302 HD2 -0.04 0.25 0.03 -0.04 3.22 3.42 1ni5A1 ARG 302 HD3 0.02 0.04 -0.09 -0.04 3.22 3.14 1ni5A1 TYR 303 H 0.57 0.65 0.25 -0.55 8.29 9.20 1ni5A1 TYR 303 HA 0.10 0.02 0.61 -0.75 4.56 4.54 1ni5A1 TYR 303 HB2 -0.03 0.08 -0.15 -0.04 3.06 2.92 1ni5A1 TYR 303 HB3 -0.18 0.03 -0.04 -0.04 2.98 2.75 1ni5A1 TYR 303 HD2 -0.16 0.02 -0.00 -0.04 7.15 6.96 1ni5A1 TYR 303 HE2 -0.12 0.09 -0.08 -0.04 6.85 6.70 1ni5A1 GLN 304 H -0.34 0.14 0.14 -0.55 8.47 7.86 1ni5A1 GLN 304 HA -0.18 0.01 0.34 -0.75 4.36 3.77 1ni5A1 GLN 304 HB2 0.14 0.20 -0.02 -0.04 2.15 2.43 1ni5A1 GLN 304 HB3 -0.04 0.01 0.17 -0.04 2.02 2.12 1ni5A1 GLN 304 HG2 -0.58 -0.02 0.02 -0.04 2.40 1.79 1ni5A1 GLN 304 HG3 -1.65 -0.06 -0.22 -0.04 2.39 0.42 1ni5A1 GLN 304 HE21 0.06 0.05 0.00 -0.04 6.97 7.05 1ni5A1 GLN 304 HE22 -0.12 -0.03 -0.00 -0.04 7.69 7.50 1ni5A1 SER 305 H 0.02 0.02 -0.10 -0.55 8.46 7.85 1ni5A1 SER 305 HA 0.01 0.05 0.31 -0.75 4.49 4.10 1ni5A1 SER 305 HB2 -0.01 0.21 0.07 -0.04 3.95 4.18 1ni5A1 SER 305 HB3 -0.01 -0.08 0.24 -0.04 3.93 4.04 1ni5A1 GLN 306 H 0.18 0.07 -0.22 -0.55 8.47 7.96 1ni5A1 GLN 306 HA -0.07 0.26 0.91 -0.75 4.36 4.70 1ni5A1 GLN 306 HB2 0.26 0.27 -0.05 -0.04 2.15 2.58 1ni5A1 GLN 306 HB3 -0.35 -0.04 -0.11 -0.04 2.02 1.48 1ni5A1 GLN 306 HG2 -0.18 -0.07 -0.19 -0.04 2.40 1.92 1ni5A1 GLN 306 HG3 -0.04 0.16 -0.26 -0.04 2.39 2.21 1ni5A1 GLN 306 HE21 0.13 -0.09 -0.00 -0.04 6.97 6.96 1ni5A1 GLN 306 HE22 0.09 0.43 0.05 -0.04 7.69 8.21 1ni5A1 LEU 307 H -0.24 0.49 0.35 -0.55 8.37 8.42 1ni5A1 LEU 307 HA 0.21 0.34 0.96 -0.75 4.35 5.11 1ni5A1 LEU 307 HB2 -0.62 -0.03 0.15 -0.04 1.64 1.09 1ni5A1 LEU 307 HB3 -0.05 -0.00 -0.01 -0.04 1.64 1.54 1ni5A1 LEU 307 HG -0.11 0.02 -0.11 -0.04 1.64 1.40 1ni5A1 LEU 307 HD13 -0.06 -0.01 -0.10 -0.04 0.93 0.72 1ni5A1 LEU 307 HD23 0.04 0.00 -0.20 -0.04 0.89 0.69 1ni5A1 TRP 308 H 0.52 0.55 0.37 -0.55 7.97 8.87 1ni5A1 TRP 308 HA 0.39 0.21 1.01 -0.75 4.62 5.48 1ni5A1 TRP 308 HB2 -0.21 -0.08 0.01 -0.04 3.23 2.90 1ni5A1 TRP 308 HB3 -0.01 0.07 -0.12 -0.04 3.23 3.13 1ni5A1 TRP 308 HD1 0.26 0.17 -0.17 -0.04 7.22 7.44 1ni5A1 TRP 308 HE1 0.32 0.45 0.01 -0.04 10.20 10.95 1ni5A1 TRP 308 HE3 0.34 0.05 -0.12 -0.04 7.59 7.82 1ni5A1 TRP 308 HZ2 0.30 0.03 -0.10 -0.04 7.44 7.63 1ni5A1 TRP 308 HZ3 0.27 0.03 -0.08 -0.04 7.13 7.32 1ni5A1 TRP 308 HH2 0.22 0.02 -0.05 -0.04 7.19 7.33 1ni5A1 TRP 309 H 0.53 0.32 0.14 -0.55 7.97 8.42 1ni5A1 TRP 309 HA 0.04 0.13 0.89 -0.75 4.62 4.93 1ni5A1 TRP 309 HB2 -0.53 -0.04 0.01 -0.04 3.23 2.63 1ni5A1 TRP 309 HB3 -0.24 0.08 0.20 -0.04 3.23 3.23 1ni5A1 TRP 309 HD1 -0.23 0.03 -0.07 -0.04 7.22 6.91 1ni5A1 TRP 309 HE1 -0.81 0.07 -0.11 -0.04 10.20 9.31 1ni5A1 TRP 309 HE3 -0.12 -0.03 -0.08 -0.04 7.59 7.32 1ni5A1 TRP 309 HZ2 -0.95 -0.01 0.00 -0.04 7.44 6.44 1ni5A1 TRP 309 HZ3 -0.05 -0.06 -0.09 -0.04 7.13 6.89 1ni5A1 TRP 309 HH2 -0.11 0.01 0.00 -0.04 7.19 7.06 1ni5A1 ILE 310 H -0.49 0.68 0.28 -0.55 8.25 8.17 1ni5A1 ILE 310 HA -0.17 0.21 0.89 -0.75 4.18 4.35 1ni5A1 ILE 310 HB -0.36 0.05 -0.06 -0.04 1.89 1.48 1ni5A1 ILE 310 HG12 -1.70 -0.06 -0.20 -0.04 1.49 -0.51 1ni5A1 ILE 310 HG13 -0.63 0.15 -0.05 -0.04 1.21 0.64 1ni5A1 ILE 310 HG23 -0.10 -0.02 -0.35 -0.04 0.93 0.42 1ni5A1 ILE 310 HD13 -0.56 -0.02 -0.43 -0.04 0.88 -0.18 1ni5A1 LYS 311 H -0.11 0.17 0.11 -0.55 8.42 8.03 1ni5A1 LYS 311 HA -0.53 -0.02 0.53 -0.75 4.32 3.54 1ni5A1 LYS 311 HB2 -0.06 -0.02 0.12 -0.04 1.87 1.87 1ni5A1 LYS 311 HB3 -0.12 -0.01 0.18 -0.04 1.79 1.80 1ni5A1 LYS 311 HG2 -0.19 -0.03 0.02 -0.04 1.46 1.22 1ni5A1 LYS 311 HG3 -0.27 0.27 -0.12 -0.04 1.46 1.29 1ni5A1 LYS 311 HD2 -0.82 0.14 -0.03 -0.04 1.69 0.94 1ni5A1 LYS 311 HD3 -1.26 -0.07 -0.02 -0.04 1.68 0.29 1ni5A1 LYS 311 HE2 -0.28 0.01 -0.00 -0.04 2.99 2.68 1ni5A1 LYS 311 HE3 -0.50 -0.12 -0.01 -0.04 2.99 2.32 1ni5A1 SER 312 H -0.43 0.18 0.46 -0.55 8.46 8.13 1ni5A1 SER 312 HA -0.22 -0.04 0.27 -0.75 4.49 3.74 1ni5A1 SER 312 HB2 -0.22 -0.08 -0.12 -0.04 3.95 3.49 1ni5A1 SER 312 HB3 -0.25 0.30 0.11 -0.04 3.93 4.05 1ni5A1 VAL 313 H -0.11 0.18 0.11 -0.55 8.24 7.87 1ni5A1 VAL 313 HA -0.09 0.04 0.61 -0.75 4.13 3.93 1ni5A1 VAL 313 HB -0.02 -0.05 -0.02 -0.04 2.12 1.99 1ni5A1 VAL 313 HG13 -0.03 0.02 -0.15 -0.04 0.97 0.78 1ni5A1 VAL 313 HG23 -0.06 0.10 -0.19 -0.04 0.95 0.75 1ni5A1 THR 314 H -0.08 0.12 0.11 -0.55 8.28 7.88 1ni5A1 THR 314 HA -0.07 -0.00 0.54 -0.75 4.39 4.10 1ni5A1 THR 314 HB -0.08 0.11 -0.00 -0.04 4.32 4.31 1ni5A1 THR 314 HG23 -0.06 -0.02 0.02 -0.04 1.22 1.12 1ni5A1 GLY 315 H -0.07 0.01 0.17 -0.55 8.43 7.99 1ni5A1 GLY 315 HA2 -0.11 0.17 0.30 -0.51 4.01 3.87 1ni5A1 GLY 315 HA3 -0.08 -0.09 0.35 -0.51 4.01 3.68 1ni5A1 GLN 316 H -0.17 0.07 0.28 -0.55 8.47 8.11 1ni5A1 GLN 316 HA -0.24 0.03 0.64 -0.75 4.36 4.04 1ni5A1 GLN 316 HB2 -0.78 0.19 -0.17 -0.04 2.15 1.35 1ni5A1 GLN 316 HB3 -1.91 -0.00 -0.03 -0.04 2.02 0.04 1ni5A1 GLN 316 HG2 -0.93 0.05 -0.10 -0.04 2.40 1.38 1ni5A1 GLN 316 HG3 -0.51 -0.15 0.03 -0.04 2.39 1.72 1ni5A1 GLN 316 HE21 -0.16 -0.13 -0.07 -0.04 6.97 6.58 1ni5A1 GLN 316 HE22 -0.28 0.08 -0.16 -0.04 7.69 7.29 1ni5A1 SER 317 H -0.05 0.01 0.19 -0.55 8.46 8.06 1ni5A1 SER 317 HA 0.14 0.18 0.26 -0.75 4.49 4.32 1ni5A1 SER 317 HB2 0.07 0.02 0.06 -0.04 3.95 4.06 1ni5A1 SER 317 HB3 0.04 0.03 0.16 -0.04 3.93 4.12 1ni5A1 GLU 318 H -0.01 0.00 -0.37 -0.55 8.60 7.68 1ni5A1 GLU 318 HA 0.01 0.15 0.64 -0.75 4.29 4.34 1ni5A1 GLU 318 HB2 -0.01 -0.06 -0.01 -0.04 2.09 1.97 1ni5A1 GLU 318 HB3 -0.01 0.02 -0.06 -0.04 1.99 1.90 1ni5A1 GLU 318 HG2 -0.01 -0.02 -0.02 -0.04 2.34 2.25 1ni5A1 GLU 318 HG3 -0.00 0.02 0.03 -0.04 2.34 2.34 1ni5A1 ASN 319 H 0.03 0.38 -0.32 -0.55 8.53 8.07 1ni5A1 ASN 319 HA 0.03 0.07 0.62 -0.75 4.76 4.73 1ni5A1 ASN 319 HB2 -0.04 -0.08 0.06 -0.04 2.88 2.77 1ni5A1 ASN 319 HB3 0.12 0.12 0.03 -0.04 2.79 3.01 1ni5A1 ASN 319 HD21 0.03 -0.02 -0.03 -0.04 7.03 6.97 1ni5A1 ASN 319 HD22 -0.02 0.03 -0.02 -0.04 7.74 7.69 1ni5A1 ILE 320 H 0.04 0.17 0.06 -0.55 8.25 7.97 1ni5A1 ILE 320 HA -0.00 0.25 0.76 -0.75 4.18 4.44 1ni5A1 ILE 320 HB -0.01 -0.05 0.09 -0.04 1.89 1.88 1ni5A1 ILE 320 HG12 -0.13 0.04 0.03 -0.04 1.49 1.38 1ni5A1 ILE 320 HG13 -0.04 0.08 -0.50 -0.04 1.21 0.71 1ni5A1 ILE 320 HG23 -0.04 -0.02 -0.16 -0.04 0.93 0.68 1ni5A1 ILE 320 HD13 -0.11 -0.02 -0.08 -0.04 0.88 0.63 1ni5A1 VAL 321 H 0.01 0.58 0.18 -0.55 8.24 8.47 1ni5A1 VAL 321 HA 0.02 0.16 0.94 -0.75 4.13 4.50 1ni5A1 VAL 321 HB 0.03 -0.04 0.06 -0.04 2.12 2.13 1ni5A1 VAL 321 HG13 0.02 -0.02 0.07 -0.04 0.97 1.00 1ni5A1 VAL 321 HG23 -0.05 0.02 -0.08 -0.04 0.95 0.79 1ni5A1 PRO 322 HA 0.13 0.07 0.54 -0.51 4.44 4.67 1ni5A1 PRO 322 HB2 0.11 -0.04 -0.00 -0.04 2.28 2.31 1ni5A1 PRO 322 HB3 0.07 0.04 0.09 -0.04 2.02 2.18 1ni5A1 PRO 322 HG2 0.07 -0.02 0.10 -0.04 2.03 2.14 1ni5A1 PRO 322 HG3 0.05 0.02 0.10 -0.04 2.03 2.16 1ni5A1 PRO 322 HD2 0.03 0.07 0.35 -0.04 3.68 4.08 1ni5A1 PRO 322 HD3 0.03 0.28 0.22 -0.04 3.65 4.14 1ni5A1 TRP 323 H 0.33 0.65 0.20 -0.55 7.97 8.61 1ni5A1 TRP 323 HA 0.10 0.14 0.74 -0.75 4.62 4.85 1ni5A1 TRP 323 HB2 0.12 0.02 -0.21 -0.04 3.23 3.11 1ni5A1 TRP 323 HB3 0.20 -0.04 -0.01 -0.04 3.23 3.34 1ni5A1 TRP 323 HD1 0.13 -0.14 -0.36 -0.04 7.22 6.81 1ni5A1 TRP 323 HE1 0.15 0.63 -0.09 -0.04 10.20 10.85 1ni5A1 TRP 323 HE3 0.11 -0.01 -0.20 -0.04 7.59 7.45 1ni5A1 TRP 323 HZ2 0.20 0.05 -0.03 -0.04 7.44 7.62 1ni5A1 TRP 323 HZ3 0.23 -0.03 -0.18 -0.04 7.13 7.11 1ni5A1 TRP 323 HH2 0.35 -0.13 -0.32 -0.04 7.19 7.05 1ni5A1 GLN 324 H 0.25 0.20 -0.07 -0.55 8.47 8.31 1ni5A1 GLN 324 HA 0.16 0.10 0.50 -0.75 4.36 4.37 1ni5A1 GLN 324 HB2 0.11 -0.00 0.11 -0.04 2.15 2.32 1ni5A1 GLN 324 HB3 0.05 0.02 -0.01 -0.04 2.02 2.04 1ni5A1 GLN 324 HG2 0.11 -0.01 0.01 -0.04 2.40 2.46 1ni5A1 GLN 324 HG3 0.07 0.01 0.02 -0.04 2.39 2.45 1ni5A1 GLN 324 HE21 0.04 -0.00 0.01 -0.04 6.97 6.98 1ni5A1 GLN 324 HE22 0.06 -0.00 0.00 -0.04 7.69 7.71 1ni5A1 THR 325 H 0.22 0.13 -0.19 -0.55 8.28 7.90 1ni5A1 THR 325 HA -0.29 0.20 0.89 -0.75 4.39 4.44 1ni5A1 THR 325 HB 0.09 0.08 0.18 -0.04 4.32 4.62 1ni5A1 THR 325 HG23 -0.09 -0.03 0.08 -0.04 1.22 1.13 1ni5A1 TRP 326 H -0.53 0.35 -0.28 -0.55 7.97 6.97 1ni5A1 TRP 326 HA -1.67 0.18 0.32 -0.75 4.62 2.70 1ni5A1 TRP 326 HB2 -1.37 -0.03 0.07 -0.04 3.23 1.86 1ni5A1 TRP 326 HB3 -1.57 0.05 0.04 -0.04 3.23 1.71 1ni5A1 TRP 326 HD1 -0.25 0.21 0.08 -0.04 7.22 7.22 1ni5A1 TRP 326 HE1 -0.17 0.06 -0.00 -0.04 10.20 10.05 1ni5A1 TRP 326 HE3 -0.32 0.02 -0.33 -0.04 7.59 6.92 1ni5A1 TRP 326 HZ2 -0.15 -0.06 -0.18 -0.04 7.44 7.00 1ni5A1 TRP 326 HZ3 -0.13 -0.01 -0.07 -0.04 7.13 6.88 1ni5A1 TRP 326 HH2 -0.12 -0.04 -0.04 -0.04 7.19 6.96 1ni5A1 LEU 327 H -0.63 -0.04 -0.70 -0.55 8.37 6.45 1ni5A1 LEU 327 HA -0.15 0.10 0.52 -0.75 4.35 4.06 1ni5A1 LEU 327 HB2 -0.71 -0.06 0.04 -0.04 1.64 0.88 1ni5A1 LEU 327 HB3 -0.25 0.02 -0.05 -0.04 1.64 1.31 1ni5A1 LEU 327 HG -0.14 0.01 0.05 -0.04 1.64 1.51 1ni5A1 LEU 327 HD13 -0.28 0.01 0.03 -0.04 0.93 0.64 1ni5A1 LEU 327 HD23 -0.29 -0.01 0.01 -0.04 0.89 0.55 1ni5A1 GLN 328 H 0.03 0.51 -0.11 -0.55 8.47 8.35 1ni5A1 GLN 328 HA 0.11 0.14 0.82 -0.75 4.36 4.68 1ni5A1 GLN 328 HB2 0.12 0.06 0.12 -0.04 2.15 2.40 1ni5A1 GLN 328 HB3 0.11 0.04 0.08 -0.04 2.02 2.20 1ni5A1 GLN 328 HG2 -0.03 -0.12 -0.11 -0.04 2.40 2.11 1ni5A1 GLN 328 HG3 0.02 -0.04 0.00 -0.04 2.39 2.33 1ni5A1 GLN 328 HE21 0.00 -0.01 -0.04 -0.04 6.97 6.88 1ni5A1 GLN 328 HE22 -0.04 -0.10 -0.20 -0.04 7.69 7.31 1ni5A1 PRO 329 HA 0.37 0.21 0.54 -0.51 4.44 5.05 1ni5A1 PRO 329 HB2 0.10 -0.05 -0.01 -0.04 2.28 2.28 1ni5A1 PRO 329 HB3 0.12 0.01 0.01 -0.04 2.02 2.13 1ni5A1 PRO 329 HG2 0.10 0.00 0.03 -0.04 2.03 2.12 1ni5A1 PRO 329 HG3 0.16 0.04 0.01 -0.04 2.03 2.21 1ni5A1 PRO 329 HD2 0.11 0.05 0.19 -0.04 3.68 3.99 1ni5A1 PRO 329 HD3 0.13 0.17 0.21 -0.04 3.65 4.12 1ni5A1 LEU 330 H -0.08 0.58 0.35 -0.55 8.37 8.68 1ni5A1 LEU 330 HA -0.11 0.14 0.97 -0.75 4.35 4.60 1ni5A1 LEU 330 HB2 -1.45 0.01 -0.04 -0.04 1.64 0.12 1ni5A1 LEU 330 HB3 -1.12 -0.04 0.10 -0.04 1.64 0.54 1ni5A1 LEU 330 HG -0.31 0.12 -0.48 -0.04 1.64 0.93 1ni5A1 LEU 330 HD13 -0.18 -0.03 0.01 -0.04 0.93 0.69 1ni5A1 LEU 330 HD23 -0.60 -0.02 -0.16 -0.04 0.89 0.07 1ni5A1 GLU 331 H -0.05 0.13 0.10 -0.55 8.60 8.24 1ni5A1 GLU 331 HA -0.01 0.05 0.54 -0.75 4.29 4.12 1ni5A1 GLU 331 HB2 0.00 -0.04 0.07 -0.04 2.09 2.09 1ni5A1 GLU 331 HB3 -0.01 -0.03 0.11 -0.04 1.99 2.02 1ni5A1 GLU 331 HG2 0.01 -0.07 -0.04 -0.04 2.34 2.19 1ni5A1 GLU 331 HG3 0.01 0.21 -0.16 -0.04 2.34 2.36 1ni5A1 LEU 332 H 0.02 0.71 0.40 -0.55 8.37 8.95 1ni5A1 LEU 332 HA -0.01 0.10 0.67 -0.75 4.35 4.36 1ni5A1 LEU 332 HB2 0.10 0.10 -0.02 -0.04 1.64 1.78 1ni5A1 LEU 332 HB3 0.10 0.02 -0.02 -0.04 1.64 1.70 1ni5A1 LEU 332 HG -0.09 0.02 -0.17 -0.04 1.64 1.36 1ni5A1 LEU 332 HD13 -0.12 0.00 -0.32 -0.04 0.93 0.45 1ni5A1 LEU 332 HD23 -0.09 -0.02 -0.13 -0.04 0.89 0.60 1ni5A1 PRO 333 HA -0.00 0.03 0.43 -0.51 4.44 4.40 1ni5A1 PRO 333 HB2 -0.05 0.01 0.07 -0.04 2.28 2.27 1ni5A1 PRO 333 HB3 -0.00 0.01 0.10 -0.04 2.02 2.08 1ni5A1 PRO 333 HG2 -0.07 0.11 -0.10 -0.04 2.03 1.93 1ni5A1 PRO 333 HG3 0.03 0.02 -0.01 -0.04 2.03 2.02 1ni5A1 PRO 333 HD2 0.17 0.13 0.11 -0.04 3.68 4.06 1ni5A1 PRO 333 HD3 0.07 0.13 0.14 -0.04 3.65 3.96 1ni5A1 ALA 334 H -0.03 0.08 0.14 -0.55 8.40 8.04 1ni5A1 ALA 334 HA -0.03 -0.03 0.36 -0.75 4.34 3.88 1ni5A1 ALA 334 HB3 -0.07 0.03 0.04 -0.04 1.41 1.38 1ni5A1 GLY 335 H -0.00 0.01 -0.19 -0.55 8.43 7.70 1ni5A1 GLY 335 HA2 0.02 -0.05 0.29 -0.51 4.01 3.76 1ni5A1 GLY 335 HA3 0.00 0.01 0.33 -0.51 4.01 3.84 1ni5A1 LEU 336 H 0.07 0.54 -0.37 -0.55 8.37 8.06 1ni5A1 LEU 336 HA 0.19 0.12 0.60 -0.75 4.35 4.51 1ni5A1 LEU 336 HB2 0.15 -0.01 -0.05 -0.04 1.64 1.68 1ni5A1 LEU 336 HB3 0.37 -0.04 0.05 -0.04 1.64 1.99 1ni5A1 LEU 336 HG 0.04 0.15 -0.07 -0.04 1.64 1.72 1ni5A1 LEU 336 HD13 -0.03 -0.02 -0.10 -0.04 0.93 0.74 1ni5A1 LEU 336 HD23 0.23 0.01 0.05 -0.04 0.89 1.14 1ni5A1 GLY 337 H 0.11 -0.03 -0.29 -0.55 8.43 7.67 1ni5A1 GLY 337 HA2 0.08 -0.17 0.31 -0.51 4.01 3.73 1ni5A1 GLY 337 HA3 0.18 0.48 1.07 -0.51 4.01 5.24 1ni5A1 SER 338 H 0.12 0.33 0.28 -0.55 8.46 8.64 1ni5A1 SER 338 HA 0.03 0.23 1.01 -0.75 4.49 5.01 1ni5A1 SER 338 HB2 0.04 -0.04 -0.02 -0.04 3.95 3.89 1ni5A1 SER 338 HB3 0.04 -0.06 -0.06 -0.04 3.93 3.81 1ni5A1 VAL 339 H -0.05 0.27 0.30 -0.55 8.24 8.21 1ni5A1 VAL 339 HA 0.01 0.27 0.88 -0.75 4.13 4.54 1ni5A1 VAL 339 HB -0.26 0.05 -0.15 -0.04 2.12 1.72 1ni5A1 VAL 339 HG13 -0.30 -0.04 -0.20 -0.04 0.97 0.40 1ni5A1 VAL 339 HG23 -0.47 0.02 -0.07 -0.04 0.95 0.40 1ni5A1 GLN 340 H 0.14 0.56 0.31 -0.55 8.47 8.94 1ni5A1 GLN 340 HA 0.88 0.12 0.48 -0.75 4.36 5.09 1ni5A1 GLN 340 HB2 0.31 0.06 -0.03 -0.04 2.15 2.45 1ni5A1 GLN 340 HB3 0.26 0.01 -0.23 -0.04 2.02 2.02 1ni5A1 GLN 340 HG2 0.15 0.02 -0.08 -0.04 2.40 2.45 1ni5A1 GLN 340 HG3 0.18 -0.01 -0.29 -0.04 2.39 2.23 1ni5A1 GLN 340 HE21 0.08 -0.01 -0.08 -0.04 6.97 6.92 1ni5A1 GLN 340 HE22 0.10 -0.01 -0.11 -0.04 7.69 7.62 1ni5A1 LEU 341 H 0.36 0.31 0.06 -0.55 8.37 8.55 1ni5A1 LEU 341 HA 0.27 0.27 0.93 -0.75 4.35 5.06 1ni5A1 LEU 341 HB2 0.11 0.10 0.14 -0.04 1.64 1.95 1ni5A1 LEU 341 HB3 0.07 -0.03 -0.10 -0.04 1.64 1.54 1ni5A1 LEU 341 HG -0.10 -0.02 -0.13 -0.04 1.64 1.35 1ni5A1 LEU 341 HD13 -0.37 -0.00 -0.09 -0.04 0.93 0.42 1ni5A1 LEU 341 HD23 0.23 0.01 -0.22 -0.04 0.89 0.86 1ni5A1 ASN 342 H 0.15 0.55 0.26 -0.55 8.53 8.94 1ni5A1 ASN 342 HA 0.11 0.13 0.81 -0.75 4.76 5.04 1ni5A1 ASN 342 HB2 0.09 0.02 0.09 -0.04 2.88 3.04 1ni5A1 ASN 342 HB3 0.07 0.06 0.05 -0.04 2.79 2.93 1ni5A1 ASN 342 HD21 0.08 -0.02 -0.07 -0.04 7.03 6.97 1ni5A1 ASN 342 HD22 0.07 0.02 -0.03 -0.04 7.74 7.76 1ni5A1 ALA 343 H 0.07 0.09 0.17 -0.55 8.40 8.18 1ni5A1 ALA 343 HA 0.05 0.03 0.44 -0.75 4.34 4.11 1ni5A1 ALA 343 HB3 0.05 -0.01 0.10 -0.04 1.41 1.51 1ni5A1 GLY 344 H 0.04 0.50 0.30 -0.55 8.43 8.71 1ni5A1 GLY 344 HA2 0.03 0.05 0.41 -0.51 4.01 3.99 1ni5A1 GLY 344 HA3 0.03 0.07 0.77 -0.51 4.01 4.38 1ni5A1 GLY 345 H 0.03 0.67 0.11 -0.55 8.43 8.69 1ni5A1 GLY 345 HA2 0.04 -0.02 0.23 -0.51 4.01 3.74 1ni5A1 GLY 345 HA3 0.04 0.11 -0.07 -0.51 4.01 3.58 1ni5A1 ASP 346 H 0.03 0.11 0.09 -0.55 8.40 8.09 1ni5A1 ASP 346 HA 0.01 0.20 0.54 -0.75 4.63 4.63 1ni5A1 ASP 346 HB2 0.03 -0.00 0.11 -0.04 2.71 2.81 1ni5A1 ASP 346 HB3 0.02 -0.04 0.19 -0.04 2.70 2.83 1ni5A1 ILE 347 H 0.02 0.49 -0.35 -0.55 8.25 7.86 1ni5A1 ILE 347 HA -0.02 0.31 0.94 -0.75 4.18 4.65 1ni5A1 ILE 347 HB 0.02 0.03 -0.11 -0.04 1.89 1.79 1ni5A1 ILE 347 HG12 -0.02 0.09 -0.13 -0.04 1.49 1.38 1ni5A1 ILE 347 HG13 0.03 -0.09 -0.13 -0.04 1.21 0.98 1ni5A1 ILE 347 HG23 -0.09 0.06 -0.19 -0.04 0.93 0.66 1ni5A1 ILE 347 HD13 0.03 -0.06 -0.09 -0.04 0.88 0.72 1ni5A1 ARG 348 H -0.02 0.67 0.00 -0.55 8.46 8.56 1ni5A1 ARG 348 HA -0.01 -0.09 0.45 -0.75 4.34 3.94 1ni5A1 ARG 348 HB2 -0.01 0.05 -0.13 -0.04 1.90 1.77 1ni5A1 ARG 348 HB3 0.02 0.06 -0.01 -0.04 1.80 1.83 1ni5A1 ARG 348 HG2 -0.04 0.07 -0.02 -0.04 1.67 1.64 1ni5A1 ARG 348 HG3 -0.02 -0.17 0.03 -0.04 1.67 1.47 1ni5A1 ARG 348 HD2 0.00 0.20 -0.15 -0.04 3.22 3.24 1ni5A1 ARG 348 HD3 -0.03 -0.12 -0.04 -0.04 3.22 2.99 1ni5A1 PRO 349 HA -0.19 0.10 0.32 -0.51 4.44 4.16 1ni5A1 PRO 349 HB2 -0.13 -0.02 -0.08 -0.04 2.28 2.02 1ni5A1 PRO 349 HB3 -0.14 0.07 0.04 -0.04 2.02 1.95 1ni5A1 PRO 349 HG2 -0.03 -0.03 0.02 -0.04 2.03 1.95 1ni5A1 PRO 349 HG3 -0.03 0.07 -0.06 -0.04 2.03 1.97 1ni5A1 PRO 349 HD2 -0.05 0.03 0.17 -0.04 3.68 3.79 1ni5A1 PRO 349 HD3 -0.02 0.06 0.28 -0.04 3.65 3.92 1ni5A1 PRO 350 HA -0.91 0.10 0.66 -0.51 4.44 3.79 1ni5A1 PRO 350 HB2 -1.18 0.10 -0.03 -0.04 2.28 1.13 1ni5A1 PRO 350 HB3 -1.89 0.03 -0.01 -0.04 2.02 0.11 1ni5A1 PRO 350 HG2 -2.63 0.00 -0.03 -0.04 2.03 -0.67 1ni5A1 PRO 350 HG3 -2.33 0.05 -0.02 -0.04 2.03 -0.31 1ni5A1 PRO 350 HD2 -0.86 0.06 0.14 -0.04 3.68 2.98 1ni5A1 PRO 350 HD3 -0.65 0.16 0.05 -0.04 3.65 3.17 1ni5A1 ARG 351 H -0.37 0.10 0.14 -0.55 8.46 7.78 1ni5A1 ARG 351 HA -0.09 0.15 0.64 -0.75 4.34 4.29 1ni5A1 ARG 351 HB2 -0.12 -0.02 0.14 -0.04 1.90 1.86 1ni5A1 ARG 351 HB3 -0.05 -0.08 0.09 -0.04 1.80 1.72 1ni5A1 ARG 351 HG2 -0.06 0.01 0.02 -0.04 1.67 1.60 1ni5A1 ARG 351 HG3 -0.11 0.08 -0.07 -0.04 1.67 1.53 1ni5A1 ARG 351 HD2 -0.07 0.05 -0.01 -0.04 3.22 3.15 1ni5A1 ARG 351 HD3 -0.12 0.02 0.03 -0.04 3.22 3.11 1ni5A1 ALA 352 H 0.06 0.17 0.16 -0.55 8.40 8.24 1ni5A1 ALA 352 HA 0.28 0.17 0.40 -0.75 4.34 4.43 1ni5A1 ALA 352 HB3 0.08 0.01 0.12 -0.04 1.41 1.58 1ni5A1 ASP 353 H -0.00 -0.14 -0.74 -0.55 8.40 6.97 1ni5A1 ASP 353 HA 0.02 0.22 0.80 -0.75 4.63 4.91 1ni5A1 ASP 353 HB2 -0.00 0.02 0.07 -0.04 2.71 2.76 1ni5A1 ASP 353 HB3 -0.00 -0.03 -0.02 -0.04 2.70 2.61 1ni5A1 GLU 354 H -0.05 0.40 -0.08 -0.55 8.60 8.32 1ni5A1 GLU 354 HA -0.01 0.19 0.94 -0.75 4.29 4.66 1ni5A1 GLU 354 HB2 -0.07 -0.02 -0.04 -0.04 2.09 1.93 1ni5A1 GLU 354 HB3 -0.06 -0.00 -0.00 -0.04 1.99 1.88 1ni5A1 GLU 354 HG2 -0.19 -0.09 0.17 -0.04 2.34 2.19 1ni5A1 GLU 354 HG3 -0.38 0.09 0.01 -0.04 2.34 2.02 1ni5A1 ALA 355 H 0.02 0.09 0.14 -0.55 8.40 8.10 1ni5A1 ALA 355 HA 0.07 0.19 0.79 -0.75 4.34 4.64 1ni5A1 ALA 355 HB3 0.06 0.01 0.09 -0.04 1.41 1.52 1ni5A1 VAL 356 H 0.10 0.25 0.22 -0.55 8.24 8.27 1ni5A1 VAL 356 HA 0.18 0.24 0.82 -0.75 4.13 4.61 1ni5A1 VAL 356 HB 0.13 0.15 0.17 -0.04 2.12 2.53 1ni5A1 VAL 356 HG13 0.13 -0.01 -0.06 -0.04 0.97 0.99 1ni5A1 VAL 356 HG23 -0.66 0.01 -0.01 -0.04 0.95 0.25 1ni5A1 SER 357 H 0.24 0.63 0.45 -0.55 8.46 9.23 1ni5A1 SER 357 HA 0.26 0.01 0.69 -0.75 4.49 4.69 1ni5A1 SER 357 HB2 0.06 -0.01 -0.15 -0.04 3.95 3.81 1ni5A1 SER 357 HB3 0.11 -0.02 -0.32 -0.04 3.93 3.66 1ni5A1 VAL 358 H 0.03 0.65 0.19 -0.55 8.24 8.56 1ni5A1 VAL 358 HA -0.02 0.30 1.03 -0.75 4.13 4.68 1ni5A1 VAL 358 HB -0.16 0.05 0.13 -0.04 2.12 2.10 1ni5A1 VAL 358 HG13 -0.38 -0.01 -0.12 -0.04 0.97 0.42 1ni5A1 VAL 358 HG23 -0.14 -0.02 -0.18 -0.04 0.95 0.56 1ni5A1 ARG 359 H -0.16 0.53 0.35 -0.55 8.46 8.62 1ni5A1 ARG 359 HA -0.21 0.24 0.88 -0.75 4.34 4.50 1ni5A1 ARG 359 HB2 -0.23 0.05 0.01 -0.04 1.90 1.69 1ni5A1 ARG 359 HB3 -0.21 -0.07 0.21 -0.04 1.80 1.70 1ni5A1 ARG 359 HG2 -0.22 0.03 -0.12 -0.04 1.67 1.32 1ni5A1 ARG 359 HG3 -0.28 -0.09 -0.57 -0.04 1.67 0.69 1ni5A1 ARG 359 HD2 -2.16 0.03 -0.13 -0.04 3.22 0.92 1ni5A1 ARG 359 HD3 -0.60 0.00 -0.06 -0.04 3.22 2.52 1ni5A1 PHE 360 H 0.11 0.23 0.17 -0.55 8.34 8.30 1ni5A1 PHE 360 HA 0.09 0.28 0.68 -0.75 4.62 4.92 1ni5A1 PHE 360 HB2 0.01 0.04 -0.35 -0.04 3.15 2.81 1ni5A1 PHE 360 HB3 0.03 -0.11 -0.15 -0.04 3.06 2.79 1ni5A1 PHE 360 HD2 -0.05 0.06 -0.40 -0.04 7.28 6.85 1ni5A1 PHE 360 HE2 -0.13 0.00 -0.35 -0.04 7.38 6.86 1ni5A1 PHE 360 HZ -0.10 -0.02 -0.19 -0.04 7.32 6.96 1ni5A1 LYS 361 H 0.09 0.22 0.16 -0.55 8.42 8.34 1ni5A1 LYS 361 HA 0.17 0.12 0.67 -0.75 4.32 4.53 1ni5A1 LYS 361 HB2 0.11 0.07 -0.01 -0.04 1.87 1.99 1ni5A1 LYS 361 HB3 0.04 0.06 0.06 -0.04 1.79 1.91 1ni5A1 LYS 361 HG2 0.04 -0.03 -0.11 -0.04 1.46 1.32 1ni5A1 LYS 361 HG3 0.07 -0.07 0.07 -0.04 1.46 1.48 1ni5A1 LYS 361 HD2 0.02 -0.08 -0.03 -0.04 1.69 1.56 1ni5A1 LYS 361 HD3 0.04 -0.03 -0.02 -0.04 1.68 1.63 1ni5A1 LYS 361 HE2 0.02 0.45 0.07 -0.04 2.99 3.50 1ni5A1 LYS 361 HE3 -0.01 -0.06 -0.04 -0.04 2.99 2.84 1ni5A1 ALA 362 H 0.07 0.12 0.01 -0.55 8.40 8.06 1ni5A1 ALA 362 HA 0.22 0.14 0.49 -0.75 4.34 4.44 1ni5A1 ALA 362 HB3 0.14 0.03 -0.08 -0.04 1.41 1.46 1ni5A1 PRO 363 HA -0.00 -0.01 0.55 -0.51 4.44 4.46 1ni5A1 PRO 363 HB2 0.01 0.01 0.02 -0.04 2.28 2.27 1ni5A1 PRO 363 HB3 0.01 0.01 0.10 -0.04 2.02 2.10 1ni5A1 PRO 363 HG2 0.05 0.07 0.04 -0.04 2.03 2.14 1ni5A1 PRO 363 HG3 0.02 0.05 0.04 -0.04 2.03 2.10 1ni5A1 PRO 363 HD2 0.14 0.18 0.16 -0.04 3.68 4.11 1ni5A1 PRO 363 HD3 0.03 0.12 0.06 -0.04 3.65 3.82 1ni5A1 GLY 364 H -0.02 0.02 0.15 -0.55 8.43 8.03 1ni5A1 GLY 364 HA2 -0.03 -0.04 0.35 -0.51 4.01 3.78 1ni5A1 GLY 364 HA3 -0.03 0.16 0.45 -0.51 4.01 4.08 1ni5A1 LEU 365 H -0.06 0.08 0.12 -0.55 8.37 7.96 1ni5A1 LEU 365 HA -0.16 0.02 0.20 -0.75 4.35 3.66 1ni5A1 LEU 365 HB2 -0.09 -0.03 0.06 -0.04 1.64 1.54 1ni5A1 LEU 365 HB3 -0.22 0.12 -0.14 -0.04 1.64 1.36 1ni5A1 LEU 365 HG -0.05 -0.11 0.04 -0.04 1.64 1.48 1ni5A1 LEU 365 HD13 -0.02 0.02 0.02 -0.04 0.93 0.91 1ni5A1 LEU 365 HD23 -0.08 0.07 -0.04 -0.04 0.89 0.80 1ni5A1 LEU 366 H -0.29 0.75 0.19 -0.55 8.37 8.47 1ni5A1 LEU 366 HA -0.24 0.16 0.95 -0.75 4.35 4.47 1ni5A1 LEU 366 HB2 -0.32 -0.01 -0.01 -0.04 1.64 1.25 1ni5A1 LEU 366 HB3 -0.26 -0.03 -0.07 -0.04 1.64 1.24 1ni5A1 LEU 366 HG -0.17 0.16 -0.37 -0.04 1.64 1.21 1ni5A1 LEU 366 HD13 -0.21 -0.01 -0.10 -0.04 0.93 0.57 1ni5A1 LEU 366 HD23 -0.11 0.07 -0.16 -0.04 0.89 0.65 1ni5A1 HIS 367 H -0.10 0.19 0.17 -0.55 8.41 8.13 1ni5A1 HIS 367 HA -0.12 0.09 0.87 -0.75 4.63 4.72 1ni5A1 HIS 367 HB2 -0.08 -0.09 0.15 -0.04 3.26 3.20 1ni5A1 HIS 367 HB3 -0.07 0.08 0.04 -0.04 3.20 3.20 1ni5A1 HIS 367 HD2 -0.06 -0.10 -0.38 -0.04 6.97 6.38 1ni5A1 HIS 367 HE1 -0.05 -0.01 -0.05 -0.04 7.75 7.60 1ni5A1 ILE 368 H -0.07 0.21 0.15 -0.55 8.25 7.99 1ni5A1 ILE 368 HA -0.06 0.16 1.01 -0.75 4.18 4.54 1ni5A1 ILE 368 HB -0.18 -0.01 -0.09 -0.04 1.89 1.56 1ni5A1 ILE 368 HG12 -0.49 0.03 -0.37 -0.04 1.49 0.62 1ni5A1 ILE 368 HG13 -0.39 -0.12 -0.56 -0.04 1.21 0.10 1ni5A1 ILE 368 HG23 -0.04 0.11 -0.04 -0.04 0.93 0.92 1ni5A1 ILE 368 HD13 -1.02 0.01 -0.20 -0.04 0.88 -0.37 1ni5A1 VAL 369 H 0.02 0.53 0.23 -0.55 8.24 8.47 1ni5A1 VAL 369 HA 0.00 0.01 0.55 -0.75 4.13 3.94 1ni5A1 VAL 369 HB 0.04 -0.01 0.19 -0.04 2.12 2.30 1ni5A1 VAL 369 HG13 0.02 0.00 -0.10 -0.04 0.97 0.84 1ni5A1 VAL 369 HG23 0.01 0.05 -0.03 -0.04 0.95 0.94 1ni5A1 GLY 370 H 0.00 0.12 0.20 -0.55 8.43 8.21 1ni5A1 GLY 370 HA2 0.01 -0.01 0.32 -0.51 4.01 3.82 1ni5A1 GLY 370 HA3 0.01 0.22 0.74 -0.51 4.01 4.47 1ni5A1 ARG 371 H -0.01 0.36 -0.02 -0.55 8.46 8.23 1ni5A1 ARG 371 HA -0.01 0.13 0.68 -0.75 4.34 4.38 1ni5A1 ARG 371 HB2 -0.05 -0.01 -0.16 -0.04 1.90 1.64 1ni5A1 ARG 371 HB3 -0.04 -0.11 -0.14 -0.04 1.80 1.47 1ni5A1 ARG 371 HG2 -0.02 0.17 -0.27 -0.04 1.67 1.50 1ni5A1 ARG 371 HG3 -0.05 -0.03 -0.11 -0.04 1.67 1.44 1ni5A1 ARG 371 HD2 -0.02 -0.08 -0.01 -0.04 3.22 3.06 1ni5A1 ARG 371 HD3 -0.01 0.06 0.15 -0.04 3.22 3.38 1ni5A1 ASN 372 H -0.01 0.23 0.05 -0.55 8.53 8.26 1ni5A1 ASN 372 HA 0.01 0.14 0.79 -0.75 4.76 4.94 1ni5A1 ASN 372 HB2 -0.00 -0.01 0.07 -0.04 2.88 2.90 1ni5A1 ASN 372 HB3 -0.00 0.02 0.23 -0.04 2.79 2.99 1ni5A1 ASN 372 HD21 -0.01 0.00 0.00 -0.04 7.03 6.98 1ni5A1 ASN 372 HD22 -0.01 -0.00 0.02 -0.04 7.74 7.71 1ni5A1 GLY 373 H 0.08 0.20 -0.05 -0.55 8.43 8.11 1ni5A1 GLY 373 HA2 0.03 0.09 0.39 -0.51 4.01 4.01 1ni5A1 GLY 373 HA3 0.00 0.01 0.36 -0.51 4.01 3.88 1ni5A1 GLY 374 H -0.08 0.07 0.00 -0.55 8.43 7.88 1ni5A1 GLY 374 HA2 -0.49 0.40 0.32 -0.51 4.01 3.73 1ni5A1 GLY 374 HA3 -0.47 0.17 0.85 -0.51 4.01 4.05 1ni5A1 ARG 375 H -0.23 0.28 0.24 -0.55 8.46 8.20 1ni5A1 ARG 375 HA -0.12 0.23 0.95 -0.75 4.34 4.64 1ni5A1 ARG 375 HB2 -0.10 -0.10 0.17 -0.04 1.90 1.83 1ni5A1 ARG 375 HB3 -0.09 0.05 0.01 -0.04 1.80 1.73 1ni5A1 ARG 375 HG2 -0.17 0.05 -0.11 -0.04 1.67 1.40 1ni5A1 ARG 375 HG3 -0.10 0.06 -0.11 -0.04 1.67 1.48 1ni5A1 ARG 375 HD2 -0.09 0.04 -0.07 -0.04 3.22 3.07 1ni5A1 ARG 375 HD3 -0.16 -0.26 0.18 -0.04 3.22 2.94 1ni5A1 LYS 376 H -0.10 0.10 0.17 -0.55 8.42 8.04 1ni5A1 LYS 376 HA -0.14 0.40 0.70 -0.75 4.32 4.53 1ni5A1 LYS 376 HB2 -0.06 -0.05 0.14 -0.04 1.87 1.86 1ni5A1 LYS 376 HB3 -0.07 -0.03 0.10 -0.04 1.79 1.76 1ni5A1 LYS 376 HG2 -0.07 0.13 -0.11 -0.04 1.46 1.38 1ni5A1 LYS 376 HG3 -0.07 -0.02 -0.04 -0.04 1.46 1.29 1ni5A1 LYS 376 HD2 -0.03 0.02 0.02 -0.04 1.69 1.65 1ni5A1 LYS 376 HD3 -0.03 -0.01 0.03 -0.04 1.68 1.63 1ni5A1 LYS 376 HE2 -0.03 0.01 -0.03 -0.04 2.99 2.90 1ni5A1 LYS 376 HE3 -0.02 0.03 0.01 -0.04 2.99 2.97 1ni5A1 LEU 377 H -0.16 0.37 0.19 -0.55 8.37 8.21 1ni5A1 LEU 377 HA -0.47 0.09 0.34 -0.75 4.35 3.55 1ni5A1 LEU 377 HB2 -0.16 0.23 0.24 -0.04 1.64 1.90 1ni5A1 LEU 377 HB3 -0.18 -0.04 0.08 -0.04 1.64 1.46 1ni5A1 LEU 377 HG -0.24 0.06 -0.01 -0.04 1.64 1.41 1ni5A1 LEU 377 HD13 0.05 -0.01 -0.05 -0.04 0.93 0.87 1ni5A1 LEU 377 HD23 -1.35 -0.00 -0.08 -0.04 0.89 -0.58 1ni5A1 LYS 378 H -0.05 0.10 -0.14 -0.55 8.42 7.77 1ni5A1 LYS 378 HA 0.29 0.14 0.35 -0.75 4.32 4.34 1ni5A1 LYS 378 HB2 0.09 0.03 0.09 -0.04 1.87 2.03 1ni5A1 LYS 378 HB3 0.03 -0.06 0.01 -0.04 1.79 1.73 1ni5A1 LYS 378 HG2 0.10 0.00 -0.05 -0.04 1.46 1.47 1ni5A1 LYS 378 HG3 0.13 0.06 0.05 -0.04 1.46 1.66 1ni5A1 LYS 378 HD2 0.05 -0.02 0.00 -0.04 1.69 1.68 1ni5A1 LYS 378 HD3 0.04 -0.03 -0.05 -0.04 1.68 1.59 1ni5A1 LYS 378 HE2 0.05 0.04 0.01 -0.04 2.99 3.05 1ni5A1 LYS 378 HE3 0.03 0.00 0.01 -0.04 2.99 2.99 1ni5A1 LYS 379 H -0.05 0.10 -0.35 -0.55 8.42 7.56 1ni5A1 LYS 379 HA 0.01 0.08 0.50 -0.75 4.32 4.16 1ni5A1 LYS 379 HB2 -0.04 -0.07 0.12 -0.04 1.87 1.84 1ni5A1 LYS 379 HB3 -0.08 0.06 0.12 -0.04 1.79 1.85 1ni5A1 LYS 379 HG2 -0.05 -0.05 -0.01 -0.04 1.46 1.32 1ni5A1 LYS 379 HG3 -0.04 0.03 -0.15 -0.04 1.46 1.27 1ni5A1 LYS 379 HD2 -0.00 0.03 0.07 -0.04 1.69 1.74 1ni5A1 LYS 379 HD3 -0.02 -0.02 0.03 -0.04 1.68 1.63 1ni5A1 LYS 379 HE2 -0.01 0.02 0.00 -0.04 2.99 2.96 1ni5A1 LYS 379 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.91 1ni5A1 ILE 380 H -0.16 0.59 -0.09 -0.55 8.25 8.04 1ni5A1 ILE 380 HA -0.11 -0.01 0.33 -0.75 4.18 3.64 1ni5A1 ILE 380 HB -0.46 0.12 0.07 -0.04 1.89 1.58 1ni5A1 ILE 380 HG12 -0.29 -0.04 -0.09 -0.04 1.49 1.03 1ni5A1 ILE 380 HG13 -0.25 -0.03 -0.17 -0.04 1.21 0.71 1ni5A1 ILE 380 HG23 -0.49 0.00 -0.26 -0.04 0.93 0.14 1ni5A1 ILE 380 HD13 -0.51 0.01 -0.21 -0.04 0.88 0.12 1ni5A1 TRP 381 H 0.03 0.74 -0.08 -0.55 7.97 8.11 1ni5A1 TRP 381 HA 0.03 0.03 0.30 -0.75 4.62 4.21 1ni5A1 TRP 381 HB2 -0.02 0.03 0.14 -0.04 3.23 3.34 1ni5A1 TRP 381 HB3 -0.05 0.10 -0.07 -0.04 3.23 3.16 1ni5A1 TRP 381 HD1 -0.02 -0.11 -0.10 -0.04 7.22 6.96 1ni5A1 TRP 381 HE1 0.03 0.17 0.04 -0.04 10.20 10.39 1ni5A1 TRP 381 HE3 0.10 -0.03 -0.08 -0.04 7.59 7.54 1ni5A1 TRP 381 HZ2 0.05 0.11 -0.08 -0.04 7.44 7.47 1ni5A1 TRP 381 HZ3 0.11 0.00 -0.12 -0.04 7.13 7.09 1ni5A1 TRP 381 HH2 -0.02 0.03 -0.12 -0.04 7.19 7.04 1ni5A1 GLN 382 H 0.20 0.44 -0.22 -0.55 8.47 8.35 1ni5A1 GLN 382 HA 0.14 0.04 0.34 -0.75 4.36 4.14 1ni5A1 GLN 382 HB2 0.07 0.08 0.21 -0.04 2.15 2.46 1ni5A1 GLN 382 HB3 0.07 -0.06 -0.00 -0.04 2.02 1.99 1ni5A1 GLN 382 HG2 0.10 -0.04 0.04 -0.04 2.40 2.46 1ni5A1 GLN 382 HG3 0.12 0.26 0.17 -0.04 2.39 2.90 1ni5A1 GLN 382 HE21 0.03 -0.08 -0.00 -0.04 6.97 6.87 1ni5A1 GLN 382 HE22 0.04 0.06 0.04 -0.04 7.69 7.78 1ni5A1 GLU 383 H 0.06 0.66 -0.02 -0.55 8.60 8.75 1ni5A1 GLU 383 HA 0.04 -0.02 0.40 -0.75 4.29 3.96 1ni5A1 GLU 383 HB2 0.01 0.06 0.10 -0.04 2.09 2.22 1ni5A1 GLU 383 HB3 0.01 -0.04 0.02 -0.04 1.99 1.94 1ni5A1 GLU 383 HG2 0.00 -0.05 0.03 -0.04 2.34 2.29 1ni5A1 GLU 383 HG3 0.01 0.11 0.08 -0.04 2.34 2.49 1ni5A1 LEU 384 H 0.12 0.50 -0.37 -0.55 8.37 8.08 1ni5A1 LEU 384 HA 0.09 0.08 0.65 -0.75 4.35 4.42 1ni5A1 LEU 384 HB2 0.22 0.14 0.08 -0.04 1.64 2.03 1ni5A1 LEU 384 HB3 0.19 -0.02 0.06 -0.04 1.64 1.82 1ni5A1 LEU 384 HG 0.12 0.01 0.03 -0.04 1.64 1.76 1ni5A1 LEU 384 HD13 0.03 0.01 -0.16 -0.04 0.93 0.77 1ni5A1 LEU 384 HD23 0.23 -0.02 -0.13 -0.04 0.89 0.93 1ni5A1 GLY 385 H 0.12 0.42 -0.35 -0.55 8.43 8.08 1ni5A1 GLY 385 HA2 0.18 -0.02 0.26 -0.51 4.01 3.92 1ni5A1 GLY 385 HA3 0.12 0.03 0.43 -0.51 4.01 4.08 1ni5A1 VAL 386 H 0.08 0.40 -0.14 -0.55 8.24 8.02 1ni5A1 VAL 386 HA -0.23 0.14 0.45 -0.75 4.13 3.73 1ni5A1 VAL 386 HB -0.22 -0.13 0.01 -0.04 2.12 1.75 1ni5A1 VAL 386 HG13 -0.81 0.02 -0.28 -0.04 0.97 -0.14 1ni5A1 VAL 386 HG23 0.21 0.01 -0.10 -0.04 0.95 1.03 1ni5A1 PRO 387 HA -2.13 0.10 0.34 -0.51 4.44 2.23 1ni5A1 PRO 387 HB2 -2.38 -0.10 -0.03 -0.04 2.28 -0.27 1ni5A1 PRO 387 HB3 -3.11 0.03 0.01 -0.04 2.02 -1.09 1ni5A1 PRO 387 HG2 -0.73 0.04 0.03 -0.04 2.03 1.32 1ni5A1 PRO 387 HG3 -0.90 0.10 0.05 -0.04 2.03 1.23 1ni5A1 PRO 387 HD2 -0.60 0.03 0.14 -0.04 3.68 3.20 1ni5A1 PRO 387 HD3 -0.36 0.38 0.35 -0.04 3.65 3.98 1ni5A1 PRO 388 HA -0.46 0.06 0.40 -0.51 4.44 3.93 1ni5A1 PRO 388 HB2 -0.14 0.04 0.05 -0.04 2.28 2.19 1ni5A1 PRO 388 HB3 -0.14 0.02 0.08 -0.04 2.02 1.94 1ni5A1 PRO 388 HG2 -0.10 0.10 0.13 -0.04 2.03 2.12 1ni5A1 PRO 388 HG3 -0.23 0.05 0.10 -0.04 2.03 1.91 1ni5A1 PRO 388 HD2 -1.10 0.12 0.16 -0.04 3.68 2.82 1ni5A1 PRO 388 HD3 -1.59 0.16 0.18 -0.04 3.65 2.37 1ni5A1 TRP 389 H -0.76 0.16 -0.28 -0.55 7.97 6.54 1ni5A1 TRP 389 HA -0.17 0.08 0.37 -0.75 4.62 4.14 1ni5A1 TRP 389 HB2 -0.15 0.07 -0.00 -0.04 3.23 3.10 1ni5A1 TRP 389 HB3 -0.17 -0.00 -0.03 -0.04 3.23 2.99 1ni5A1 TRP 389 HD1 -0.15 0.06 -0.31 -0.04 7.22 6.78 1ni5A1 TRP 389 HE1 -0.17 0.05 -0.13 -0.04 10.20 9.90 1ni5A1 TRP 389 HE3 -0.25 -0.01 -0.09 -0.04 7.59 7.21 1ni5A1 TRP 389 HZ2 -0.89 0.05 -0.11 -0.04 7.44 6.45 1ni5A1 TRP 389 HZ3 -0.38 0.05 -0.21 -0.04 7.13 6.55 1ni5A1 TRP 389 HH2 -2.22 0.03 -0.15 -0.04 7.19 4.80 1ni5A1 LEU 390 H -0.85 0.49 -0.57 -0.55 8.37 6.90 1ni5A1 LEU 390 HA -0.15 0.19 0.71 -0.75 4.35 4.34 1ni5A1 LEU 390 HB2 -0.64 0.15 -0.08 -0.04 1.64 1.02 1ni5A1 LEU 390 HB3 -0.26 0.00 -0.01 -0.04 1.64 1.34 1ni5A1 LEU 390 HG -1.01 -0.14 -0.23 -0.04 1.64 0.23 1ni5A1 LEU 390 HD13 -0.19 0.01 -0.05 -0.04 0.93 0.66 1ni5A1 LEU 390 HD23 0.19 0.04 -0.20 -0.04 0.89 0.88 1ni5A1 ARG 391 H -0.52 0.37 -0.23 -0.55 8.46 7.51 1ni5A1 ARG 391 HA -1.44 0.11 0.39 -0.75 4.34 2.64 1ni5A1 ARG 391 HB2 -0.31 0.07 0.04 -0.04 1.90 1.65 1ni5A1 ARG 391 HB3 -0.64 -0.09 0.07 -0.04 1.80 1.10 1ni5A1 ARG 391 HG2 -1.15 0.03 -0.22 -0.04 1.67 0.29 1ni5A1 ARG 391 HG3 -0.69 0.08 -0.09 -0.04 1.67 0.93 1ni5A1 ARG 391 HD2 -0.25 -0.05 0.02 -0.04 3.22 2.90 1ni5A1 ARG 391 HD3 -0.14 -0.11 -0.03 -0.04 3.22 2.90 1ni5A1 ASP 392 H -0.16 0.16 -0.54 -0.55 8.40 7.31 1ni5A1 ASP 392 HA 0.14 0.39 0.82 -0.75 4.63 5.23 1ni5A1 ASP 392 HB2 -0.01 -0.34 0.24 -0.04 2.71 2.57 1ni5A1 ASP 392 HB3 0.03 0.07 -0.07 -0.04 2.70 2.69 1ni5A1 THR 393 H -0.05 0.28 -0.31 -0.55 8.28 7.64 1ni5A1 THR 393 HA -0.16 0.16 0.68 -0.75 4.39 4.32 1ni5A1 THR 393 HB 0.07 0.03 0.10 -0.04 4.32 4.48 1ni5A1 THR 393 HG23 -0.08 -0.02 -0.31 -0.04 1.22 0.77 1ni5A1 THR 394 H 0.12 0.06 -0.13 -0.55 8.28 7.78 1ni5A1 THR 394 HA -0.40 0.23 0.86 -0.75 4.39 4.33 1ni5A1 THR 394 HB 0.05 -0.07 0.04 -0.04 4.32 4.30 1ni5A1 THR 394 HG23 0.03 0.01 -0.14 -0.04 1.22 1.07 1ni5A1 PRO 395 HA -0.63 0.12 0.39 -0.51 4.44 3.80 1ni5A1 PRO 395 HB2 -0.45 -0.13 0.02 -0.04 2.28 1.68 1ni5A1 PRO 395 HB3 -0.33 0.00 -0.03 -0.04 2.02 1.62 1ni5A1 PRO 395 HG2 -1.81 0.03 -0.01 -0.04 2.03 0.20 1ni5A1 PRO 395 HG3 -0.78 0.08 -0.06 -0.04 2.03 1.23 1ni5A1 PRO 395 HD2 -1.63 0.04 0.16 -0.04 3.68 2.22 1ni5A1 PRO 395 HD3 -1.76 0.34 0.21 -0.04 3.65 2.40 1ni5A1 LEU 396 H -0.33 0.37 0.32 -0.55 8.37 8.19 1ni5A1 LEU 396 HA -0.09 0.24 1.04 -0.75 4.35 4.79 1ni5A1 LEU 396 HB2 0.11 -0.14 -0.04 -0.04 1.64 1.52 1ni5A1 LEU 396 HB3 0.08 -0.04 -0.09 -0.04 1.64 1.55 1ni5A1 LEU 396 HG 0.03 0.30 -0.14 -0.04 1.64 1.79 1ni5A1 LEU 396 HD13 0.20 -0.06 -0.40 -0.04 0.93 0.64 1ni5A1 LEU 396 HD23 0.08 0.02 -0.18 -0.04 0.89 0.76 1ni5A1 LEU 397 H -0.35 0.56 0.31 -0.55 8.37 8.34 1ni5A1 LEU 397 HA -0.28 0.19 0.66 -0.75 4.35 4.17 1ni5A1 LEU 397 HB2 -0.87 0.02 0.17 -0.04 1.64 0.91 1ni5A1 LEU 397 HB3 -0.67 -0.12 0.03 -0.04 1.64 0.84 1ni5A1 LEU 397 HG -1.91 0.01 -0.08 -0.04 1.64 -0.38 1ni5A1 LEU 397 HD13 -0.52 -0.00 -0.13 -0.04 0.93 0.23 1ni5A1 LEU 397 HD23 -0.09 0.03 -0.05 -0.04 0.89 0.74 1ni5A1 PHE 398 H 0.08 0.64 0.38 -0.55 8.34 8.88 1ni5A1 PHE 398 HA -0.20 0.38 1.06 -0.75 4.62 5.10 1ni5A1 PHE 398 HB2 -0.05 -0.01 -0.05 -0.04 3.15 2.99 1ni5A1 PHE 398 HB3 -0.03 0.13 -0.24 -0.04 3.06 2.88 1ni5A1 PHE 398 HD2 -0.09 0.03 -0.54 -0.04 7.28 6.64 1ni5A1 PHE 398 HE2 -0.07 0.02 -0.18 -0.04 7.38 7.11 1ni5A1 PHE 398 HZ -0.05 -0.03 0.08 -0.04 7.32 7.29 1ni5A1 TYR 399 H -0.09 0.43 0.06 -0.55 8.29 8.14 1ni5A1 TYR 399 HA -0.06 0.11 0.61 -0.75 4.56 4.47 1ni5A1 TYR 399 HB2 -0.10 -0.01 0.11 -0.04 3.06 3.02 1ni5A1 TYR 399 HB3 -0.10 -0.06 -0.03 -0.04 2.98 2.74 1ni5A1 TYR 399 HD2 -0.16 0.04 -0.21 -0.04 7.15 6.79 1ni5A1 TYR 399 HE2 -0.29 0.14 -0.17 -0.04 6.85 6.50 1ni5A1 GLY 400 H 0.12 0.91 0.17 -0.55 8.43 9.09 1ni5A1 GLY 400 HA2 0.07 0.03 0.38 -0.51 4.01 3.97 1ni5A1 GLY 400 HA3 0.07 -0.05 0.52 -0.51 4.01 4.05 1ni5A1 GLU 401 H 0.08 0.10 0.19 -0.55 8.60 8.42 1ni5A1 GLU 401 HA 0.17 0.25 0.79 -0.75 4.29 4.74 1ni5A1 GLU 401 HB2 0.06 -0.05 0.09 -0.04 2.09 2.15 1ni5A1 GLU 401 HB3 0.08 0.00 0.16 -0.04 1.99 2.19 1ni5A1 GLU 401 HG2 0.03 -0.04 -0.12 -0.04 2.34 2.16 1ni5A1 GLU 401 HG3 0.02 -0.03 -0.00 -0.04 2.34 2.29 1ni5A1 THR 402 H 0.12 0.51 -0.19 -0.55 8.28 8.16 1ni5A1 THR 402 HA -0.02 0.15 0.87 -0.75 4.39 4.63 1ni5A1 THR 402 HB -0.04 0.03 0.06 -0.04 4.32 4.33 1ni5A1 THR 402 HG23 -0.10 0.04 -0.10 -0.04 1.22 1.02 1ni5A1 LEU 403 H -0.28 0.13 0.14 -0.55 8.37 7.82 1ni5A1 LEU 403 HA -1.29 0.28 0.66 -0.75 4.35 3.24 1ni5A1 LEU 403 HB2 -0.54 0.06 0.03 -0.04 1.64 1.14 1ni5A1 LEU 403 HB3 -0.28 -0.07 0.11 -0.04 1.64 1.36 1ni5A1 LEU 403 HG -0.22 -0.09 -0.36 -0.04 1.64 0.94 1ni5A1 LEU 403 HD13 -0.50 0.07 -0.11 -0.04 0.93 0.35 1ni5A1 LEU 403 HD23 -0.04 -0.01 -0.15 -0.04 0.89 0.64 1ni5A1 ILE 404 H -0.60 0.77 0.33 -0.55 8.25 8.20 1ni5A1 ILE 404 HA -0.32 0.11 0.81 -0.75 4.18 4.04 1ni5A1 ILE 404 HB -0.65 -0.05 0.04 -0.04 1.89 1.19 1ni5A1 ILE 404 HG12 -0.84 0.10 -0.23 -0.04 1.49 0.48 1ni5A1 ILE 404 HG13 -2.22 0.01 -0.18 -0.04 1.21 -1.22 1ni5A1 ILE 404 HG23 -0.39 0.00 -0.07 -0.04 0.93 0.44 1ni5A1 ILE 404 HD13 -0.41 0.01 -0.31 -0.04 0.88 0.12 1ni5A1 ALA 405 H -0.41 0.23 0.29 -0.55 8.40 7.97 1ni5A1 ALA 405 HA -0.20 0.02 0.48 -0.75 4.34 3.88 1ni5A1 ALA 405 HB3 -0.13 0.07 0.02 -0.04 1.41 1.33 1ni5A1 ALA 406 H -0.72 0.76 0.26 -0.55 8.40 8.16 1ni5A1 ALA 406 HA -0.21 0.35 0.97 -0.75 4.34 4.70 1ni5A1 ALA 406 HB3 -0.96 -0.02 0.02 -0.04 1.41 0.41 1ni5A1 ALA 407 H 0.10 0.43 0.07 -0.55 8.40 8.44 1ni5A1 ALA 407 HA 0.06 -0.04 0.35 -0.75 4.34 3.95 1ni5A1 ALA 407 HB3 -0.18 0.01 0.05 -0.04 1.41 1.24 1ni5A1 GLY 408 H 0.07 0.10 0.19 -0.55 8.43 8.25 1ni5A1 GLY 408 HA2 0.08 -0.04 0.36 -0.51 4.01 3.90 1ni5A1 GLY 408 HA3 0.12 0.07 0.40 -0.51 4.01 4.09 1ni5A1 VAL 409 H 0.01 0.55 -0.21 -0.55 8.24 8.03 1ni5A1 VAL 409 HA 0.14 0.23 1.07 -0.75 4.13 4.82 1ni5A1 VAL 409 HB 0.06 -0.10 0.02 -0.04 2.12 2.06 1ni5A1 VAL 409 HG13 0.47 -0.02 -0.10 -0.04 0.97 1.28 1ni5A1 VAL 409 HG23 0.19 0.13 -0.24 -0.04 0.95 0.99 1ni5A1 PHE 410 H -0.29 0.39 0.28 -0.55 8.34 8.17 1ni5A1 PHE 410 HA 0.03 0.15 0.54 -0.75 4.62 4.59 1ni5A1 PHE 410 HB2 -0.03 -0.05 0.05 -0.04 3.15 3.08 1ni5A1 PHE 410 HB3 0.01 0.21 -0.29 -0.04 3.06 2.95 1ni5A1 PHE 410 HD2 -0.04 0.04 -0.52 -0.04 7.28 6.72 1ni5A1 PHE 410 HE2 -0.50 0.01 -0.25 -0.04 7.38 6.60 1ni5A1 PHE 410 HZ -0.43 0.03 -0.20 -0.04 7.32 6.67 1ni5A1 VAL 411 H 0.23 0.26 0.19 -0.55 8.24 8.38 1ni5A1 VAL 411 HA 0.04 0.14 1.03 -0.75 4.13 4.59 1ni5A1 VAL 411 HB 0.05 -0.06 0.11 -0.04 2.12 2.18 1ni5A1 VAL 411 HG13 -0.02 0.13 -0.10 -0.04 0.97 0.94 1ni5A1 VAL 411 HG23 0.03 -0.02 -0.18 -0.04 0.95 0.74 1ni5A1 THR 412 H 0.03 0.55 0.10 -0.55 8.28 8.41 1ni5A1 THR 412 HA -0.01 0.15 0.64 -0.75 4.39 4.42 1ni5A1 THR 412 HB -0.06 -0.07 0.22 -0.04 4.32 4.37 1ni5A1 THR 412 HG23 -0.03 0.00 -0.29 -0.04 1.22 0.86 1ni5A1 GLN 413 H -0.01 0.44 0.19 -0.55 8.47 8.54 1ni5A1 GLN 413 HA -0.02 0.14 0.53 -0.75 4.36 4.26 1ni5A1 GLN 413 HB2 -0.00 -0.03 0.05 -0.04 2.15 2.13 1ni5A1 GLN 413 HB3 -0.03 0.03 -0.02 -0.04 2.02 1.96 1ni5A1 GLN 413 HG2 -0.01 0.01 -0.10 -0.04 2.40 2.25 1ni5A1 GLN 413 HG3 -0.00 -0.06 -0.49 -0.04 2.39 1.80 1ni5A1 GLN 413 HE21 0.00 -0.05 0.11 -0.04 6.97 6.99 1ni5A1 GLN 413 HE22 0.00 0.50 0.04 -0.04 7.69 8.19 1ni5A1 GLU 414 H -0.04 0.10 -0.01 -0.55 8.60 8.11 1ni5A1 GLU 414 HA -0.04 0.10 0.46 -0.75 4.29 4.06 1ni5A1 GLU 414 HB2 -0.07 0.10 0.02 -0.04 2.09 2.10 1ni5A1 GLU 414 HB3 -0.04 0.01 0.12 -0.04 1.99 2.04 1ni5A1 GLU 414 HG2 -0.03 0.01 0.04 -0.04 2.34 2.32 1ni5A1 GLU 414 HG3 -0.02 -0.10 0.12 -0.04 2.34 2.30 1ni5A1 GLY 415 H -0.06 0.14 -0.84 -0.55 8.43 7.12 1ni5A1 GLY 415 HA2 -0.08 0.18 0.83 -0.51 4.01 4.43 1ni5A1 GLY 415 HA3 -0.13 0.01 0.31 -0.51 4.01 3.69 1ni5A1 VAL 416 H -0.03 0.23 -0.17 -0.55 8.24 7.72 1ni5A1 VAL 416 HA -0.02 0.19 0.55 -0.75 4.13 4.10 1ni5A1 VAL 416 HB -0.02 0.01 0.00 -0.04 2.12 2.07 1ni5A1 VAL 416 HG13 -0.00 0.03 0.02 -0.04 0.97 0.97 1ni5A1 VAL 416 HG23 -0.01 -0.01 0.12 -0.04 0.95 1.00 1ni5A1 ALA 417 H -0.00 0.54 0.07 -0.55 8.40 8.46 1ni5A1 ALA 417 HA -0.01 -0.11 0.14 -0.75 4.34 3.61 1ni5A1 ALA 417 HB3 0.00 -0.03 -0.39 -0.04 1.41 0.95 1ni5A1 GLU 418 H -0.01 0.03 0.11 -0.55 8.60 8.18 1ni5A1 GLU 418 HA -0.01 0.10 0.34 -0.75 4.29 3.96 1ni5A1 GLU 418 HB2 -0.02 0.05 0.15 -0.04 2.09 2.23 1ni5A1 GLU 418 HB3 -0.01 -0.22 0.15 -0.04 1.99 1.87 1ni5A1 GLU 418 HG2 -0.01 -0.06 -0.01 -0.04 2.34 2.22 1ni5A1 GLU 418 HG3 -0.01 0.03 -0.11 -0.04 2.34 2.20 1ni5A1 GLY 419 H -0.01 -0.06 -0.10 -0.55 8.43 7.72 1ni5A1 GLY 419 HA2 -0.00 0.16 0.52 -0.51 4.01 4.18 1ni5A1 GLY 419 HA3 -0.00 -0.14 0.37 -0.51 4.01 3.72 1ni5A1 GLU 420 H 0.00 -0.20 0.15 -0.55 8.60 8.00 1ni5A1 GLU 420 HA 0.00 0.29 0.63 -0.75 4.29 4.46 1ni5A1 GLU 420 HB2 0.01 0.04 0.06 -0.04 2.09 2.15 1ni5A1 GLU 420 HB3 0.00 0.08 -0.13 -0.04 1.99 1.90 1ni5A1 GLU 420 HG2 0.01 0.01 -0.15 -0.04 2.34 2.17 1ni5A1 GLU 420 HG3 0.01 0.02 -0.06 -0.04 2.34 2.26 1ni5A1 ASN 421 H 0.00 -0.25 0.12 -0.55 8.53 7.86 1ni5A1 ASN 421 HA 0.01 0.09 0.45 -0.75 4.76 4.55 1ni5A1 ASN 421 HB2 0.01 0.11 0.12 -0.04 2.88 3.08 1ni5A1 ASN 421 HB3 0.01 0.00 0.16 -0.04 2.79 2.92 1ni5A1 ASN 421 HD21 -0.01 0.06 0.08 -0.04 7.03 7.12 1ni5A1 ASN 421 HD22 -0.00 0.21 0.09 -0.04 7.74 8.00 1ni5A1 GLY 422 H 0.00 -0.10 0.04 -0.55 8.43 7.83 1ni5A1 GLY 422 HA2 -0.00 -0.03 0.34 -0.51 4.01 3.81 1ni5A1 GLY 422 HA3 0.01 0.28 0.22 -0.51 4.01 4.01 1ni5A1 VAL 423 H 0.01 0.89 0.20 -0.55 8.24 8.79 1ni5A1 VAL 423 HA 0.04 0.12 0.80 -0.75 4.13 4.34 1ni5A1 VAL 423 HB 0.07 0.05 -0.16 -0.04 2.12 2.03 1ni5A1 VAL 423 HG13 0.01 -0.04 -0.28 -0.04 0.97 0.61 1ni5A1 VAL 423 HG23 0.01 0.01 -0.39 -0.04 0.95 0.53 1ni5A1 SER 424 H 0.09 0.68 0.11 -0.55 8.46 8.79 1ni5A1 SER 424 HA 0.10 0.03 0.86 -0.75 4.49 4.73 1ni5A1 SER 424 HB2 0.08 0.14 0.08 -0.04 3.95 4.21 1ni5A1 SER 424 HB3 0.09 -0.05 -0.09 -0.04 3.93 3.84 1ni5A1 PHE 425 H 0.23 0.15 0.03 -0.55 8.34 8.19 1ni5A1 PHE 425 HA 0.14 0.18 0.62 -0.75 4.62 4.80 1ni5A1 PHE 425 HB2 0.02 -0.00 -0.03 -0.04 3.15 3.10 1ni5A1 PHE 425 HB3 0.01 -0.05 0.11 -0.04 3.06 3.09 1ni5A1 PHE 425 HD2 0.11 -0.00 -0.17 -0.04 7.28 7.17 1ni5A1 PHE 425 HE2 0.05 0.04 -0.25 -0.04 7.38 7.19 1ni5A1 PHE 425 HZ -0.15 0.02 -0.24 -0.04 7.32 6.91 1ni5A1 VAL 426 H 0.12 0.73 0.34 -0.55 8.24 8.88 1ni5A1 VAL 426 HA -0.01 0.12 0.94 -0.75 4.13 4.42 1ni5A1 VAL 426 HB 0.08 0.00 0.08 -0.04 2.12 2.25 1ni5A1 VAL 426 HG13 0.05 -0.00 -0.21 -0.04 0.97 0.77 1ni5A1 VAL 426 HG23 0.07 0.02 -0.18 -0.04 0.95 0.82 1ni5A1 TRP 427 H 0.10 0.18 0.16 -0.55 7.97 7.86 1ni5A1 TRP 427 HA -0.19 0.20 1.00 -0.75 4.62 4.87 1ni5A1 TRP 427 HB2 -0.29 -0.08 -0.00 -0.04 3.23 2.82 1ni5A1 TRP 427 HB3 -0.12 -0.02 0.11 -0.04 3.23 3.16 1ni5A1 TRP 427 HD1 -0.10 0.24 0.15 -0.04 7.22 7.47 1ni5A1 TRP 427 HE1 -0.02 0.41 -0.01 -0.04 10.20 10.53 1ni5A1 TRP 427 HE3 -0.06 -0.04 -0.06 -0.04 7.59 7.39 1ni5A1 TRP 427 HZ2 0.01 0.07 0.10 -0.04 7.44 7.58 1ni5A1 TRP 427 HZ3 -0.03 -0.01 -0.01 -0.04 7.13 7.04 1ni5A1 TRP 427 HH2 -0.00 0.03 0.02 -0.04 7.19 7.20 1ni5A1 GLN 428 H 0.30 0.66 0.28 -0.55 8.47 9.17 1ni5A1 GLN 428 HA -0.13 0.16 0.97 -0.75 4.36 4.61 1ni5A1 GLN 428 HB2 0.06 -0.02 -0.08 -0.04 2.15 2.06 1ni5A1 GLN 428 HB3 0.03 -0.11 -0.04 -0.04 2.02 1.85 1ni5A1 GLN 428 HG2 -0.02 0.03 -0.05 -0.04 2.40 2.32 1ni5A1 GLN 428 HG3 -0.03 0.06 -0.01 -0.04 2.39 2.38 1ni5A1 GLN 428 HE21 0.03 -0.02 -0.07 -0.04 6.97 6.87 1ni5A1 GLN 428 HE22 0.01 0.01 -0.07 -0.04 7.69 7.60 1ni5A1 LYS 429 H -0.23 0.20 0.18 -0.55 8.42 8.01 1ni5A1 LYS 429 HA -0.10 0.16 0.87 -0.75 4.32 4.50 1ni5A1 LYS 429 HB2 -0.35 -0.06 0.10 -0.04 1.87 1.51 1ni5A1 LYS 429 HB3 -0.19 0.08 -0.03 -0.04 1.79 1.61 1ni5A1 LYS 429 HG2 -0.21 0.09 -0.00 -0.04 1.46 1.30 1ni5A1 LYS 429 HG3 -0.83 0.07 -0.14 -0.04 1.46 0.52 1ni5A1 LYS 429 HD2 -0.40 -0.04 -0.00 -0.04 1.69 1.20 1ni5A1 LYS 429 HD3 -0.76 0.06 -0.00 -0.04 1.68 0.93 1ni5A1 LYS 429 HE2 -1.99 0.00 -0.11 -0.04 2.99 0.86 1ni5A1 LYS 429 HE3 -0.66 -0.07 -0.02 -0.04 2.99 2.20 1ni5A1 THR 430 H -0.03 0.16 0.05 -0.55 8.28 7.91 1ni5A1 THR 430 HA -0.02 0.05 0.43 -0.75 4.39 4.09 1ni5A1 THR 430 HB -0.01 0.11 -0.08 -0.04 4.32 4.30 1ni5A1 THR 430 HG23 -0.00 -0.03 0.05 -0.04 1.22 1.20 1ni5A1 LEU 431 H -0.02 0.06 0.11 -0.55 8.37 7.98 1ni5A1 LEU 431 HA -0.02 0.01 0.35 -0.75 4.35 3.93 1ni5A1 LEU 431 HB2 -0.01 -0.04 0.16 -0.04 1.64 1.72 1ni5A1 LEU 431 HB3 -0.01 -0.00 0.18 -0.04 1.64 1.77 1ni5A1 LEU 431 HG -0.01 0.00 0.02 -0.04 1.64 1.61 1ni5A1 LEU 431 HD13 -0.00 -0.01 0.02 -0.04 0.93 0.89 1ni5A1 LEU 431 HD23 -0.01 0.02 -0.24 -0.04 0.89 0.63 1ni5A1 SER 432 H -0.03 0.10 0.14 -0.55 8.46 8.13 1ni5A1 SER 432 HA -0.01 0.05 0.22 -0.75 4.49 4.00 1ni5A1 SER 432 HB2 -0.00 0.12 -0.13 -0.04 3.95 3.89 1ni5A1 SER 432 HB3 0.01 0.01 0.08 -0.04 3.93 3.99