============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 65 rings ring int. center anis. iso. PHE 2 1.000 4.919 -10.769 35.372 -99.200 -91.000 TRP 8 1.040 4.367 7.620 43.791 -99.200 -91.000 TRP6 8 1.020 3.126 7.148 45.741 -99.200 -91.000 TYR 15 0.840 0.722 -4.659 38.570 -99.200 -91.000 PHE 39 1.000 31.518 4.767 32.460 -99.200 -91.000 PHE 50 1.000 18.669 -8.815 15.507 -99.200 -91.000 TYR 54 0.840 13.901 -9.028 10.413 -99.200 -91.000 TYR 55 0.840 12.450 -14.083 10.018 -99.200 -91.000 HIS 66 0.900 11.666 -17.350 13.455 -99.200 -91.000 TYR 83 0.840 24.865 -13.540 13.347 -99.200 -91.000 PHE 92 1.000 13.904 -5.899 15.042 -99.200 -91.000 TRP 98 1.040 16.823 6.367 20.258 -99.200 -91.000 TRP6 98 1.020 15.999 7.639 18.443 -99.200 -91.000 TRP 110 1.040 10.682 3.393 19.293 -99.200 -91.000 TRP6 110 1.020 10.796 1.407 18.003 -99.200 -91.000 PHE 116 1.000 22.212 7.584 6.548 -99.200 -91.000 PHE 128 1.000 36.747 13.464 6.623 -99.200 -91.000 TYR 130 0.840 30.127 4.685 4.233 -99.200 -91.000 HIS 134 0.900 25.523 10.155 11.237 -99.200 -91.000 TYR 137 0.840 19.491 11.606 6.373 -99.200 -91.000 PHE 151 1.000 31.747 4.081 9.803 -99.200 -91.000 PHE 161 1.000 36.515 -0.316 9.607 -99.200 -91.000 TRP 164 1.040 41.361 6.301 18.370 -99.200 -91.000 TRP6 164 1.020 43.491 6.387 19.392 -99.200 -91.000 TYR 171 0.840 32.641 23.984 20.390 -99.200 -91.000 TYR 174 0.840 43.179 24.686 22.279 -99.200 -91.000 HIS 197 0.900 48.088 9.779 17.124 -99.200 -91.000 TRP 199 1.040 44.487 19.881 15.055 -99.200 -91.000 TRP6 199 1.020 43.715 20.668 17.144 -99.200 -91.000 PHE 206 1.000 32.809 28.676 22.750 -99.200 -91.000 PHE 223 1.000 40.845 10.886 7.560 -99.200 -91.000 HIS 237 0.900 18.204 36.380 28.350 -99.200 -91.000 TRP 242 1.040 24.044 41.619 30.298 -99.200 -91.000 TRP6 242 1.020 24.474 39.422 31.083 -99.200 -91.000 PHE 243 1.000 23.985 34.363 27.807 -99.200 -91.000 TRP 250 1.040 27.166 22.704 22.486 -99.200 -91.000 TRP6 250 1.020 29.130 22.751 23.818 -99.200 -91.000 TYR 251 0.840 28.719 20.107 19.569 -99.200 -91.000 PHE 268 1.000 27.290 -4.318 13.829 -99.200 -91.000 PHE 273 1.000 24.304 6.913 19.595 -99.200 -91.000 TRP 276 1.040 15.756 16.740 18.351 -99.200 -91.000 TRP6 276 1.020 14.759 15.352 16.713 -99.200 -91.000 TYR 277 0.840 23.440 19.304 21.865 -99.200 -91.000 HIS 291 0.900 36.280 20.564 37.702 -99.200 -91.000 TYR 293 0.840 33.154 25.724 26.923 -99.200 -91.000 TRP 314 1.040 25.103 33.044 43.815 -99.200 -91.000 TRP6 314 1.020 26.675 32.243 42.232 -99.200 -91.000 HIS 328 0.900 16.305 34.533 21.569 -99.200 -91.000 TYR 330 0.840 21.383 25.188 19.669 -99.200 -91.000 HIS 340 0.900 13.850 22.140 31.441 -99.200 -91.000 HIS 341 0.900 9.537 22.901 31.759 -99.200 -91.000 PHE 347 1.000 11.087 8.201 29.044 -99.200 -91.000 HIS 350 0.900 9.555 5.392 24.594 -99.200 -91.000 TRP 365 1.040 12.991 8.949 38.776 -99.200 -91.000 TRP6 365 1.020 13.978 10.735 39.983 -99.200 -91.000 TRP 367 1.040 22.278 8.916 33.553 -99.200 -91.000 TRP6 367 1.020 23.844 9.377 31.845 -99.200 -91.000 PHE 380 1.000 11.175 14.696 41.639 -99.200 -91.000 HIS 381 0.900 5.985 14.955 40.677 -99.200 -91.000 TYR 387 0.840 13.614 -3.506 32.029 -99.200 -91.000 PHE 388 1.000 21.857 -2.288 32.314 -99.200 -91.000 PHE 393 1.000 22.806 2.704 19.969 -99.200 -91.000 TYR 395 0.840 28.398 4.557 28.780 -99.200 -91.000 TRP 400 1.040 43.370 6.774 24.838 -99.200 -91.000 TRP6 400 1.020 41.387 7.641 23.893 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3nosA1 LYS 67 HA -0.22 -0.12 0.15 -0.75 4.32 3.38 3nosA1 LYS 67 HB2 -0.10 -0.03 0.02 -0.04 1.87 1.72 3nosA1 LYS 67 HB3 -0.10 0.01 0.07 -0.04 1.79 1.74 3nosA1 LYS 67 HG2 -0.03 -0.01 -0.06 -0.04 1.46 1.31 3nosA1 LYS 67 HG3 -0.02 0.02 -0.30 -0.04 1.46 1.12 3nosA1 LYS 67 HD2 0.00 -0.03 -0.12 -0.04 1.69 1.51 3nosA1 LYS 67 HD3 -0.03 -0.03 -0.13 -0.04 1.68 1.45 3nosA1 LYS 67 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.88 3nosA1 LYS 67 HE3 -0.06 0.01 -0.02 -0.04 2.99 2.88 3nosA1 PHE 68 H -0.07 0.10 -0.07 -0.55 8.34 7.75 3nosA1 PHE 68 HA 0.01 0.37 0.81 -0.75 4.62 5.05 3nosA1 PHE 68 HB2 0.01 -0.08 0.09 -0.04 3.15 3.14 3nosA1 PHE 68 HB3 0.08 -0.05 -0.18 -0.04 3.06 2.87 3nosA1 PHE 68 HD2 -0.06 0.08 -0.05 -0.04 7.28 7.21 3nosA1 PHE 68 HE2 -0.04 -0.00 -0.03 -0.04 7.38 7.26 3nosA1 PHE 68 HZ -0.03 -0.02 -0.03 -0.04 7.32 7.19 3nosA1 PRO 69 HA 0.08 -0.03 0.38 -0.51 4.44 4.35 3nosA1 PRO 69 HB2 0.06 -0.08 0.04 -0.04 2.28 2.26 3nosA1 PRO 69 HB3 0.04 0.05 0.03 -0.04 2.02 2.11 3nosA1 PRO 69 HG2 0.01 0.01 0.02 -0.04 2.03 2.03 3nosA1 PRO 69 HG3 0.03 0.02 -0.01 -0.04 2.03 2.02 3nosA1 PRO 69 HD2 0.11 0.28 0.22 -0.04 3.68 4.25 3nosA1 PRO 69 HD3 0.08 0.40 -0.32 -0.04 3.65 3.77 3nosA1 ARG 70 H 0.05 0.06 0.22 -0.55 8.46 8.24 3nosA1 ARG 70 HA -0.43 0.26 0.85 -0.75 4.34 4.27 3nosA1 ARG 70 HB2 -0.02 0.00 0.14 -0.04 1.90 1.98 3nosA1 ARG 70 HB3 -0.06 -0.07 0.10 -0.04 1.80 1.73 3nosA1 ARG 70 HG2 -0.37 0.02 -0.06 -0.04 1.67 1.22 3nosA1 ARG 70 HG3 -0.84 0.02 0.01 -0.04 1.67 0.82 3nosA1 ARG 70 HD2 -0.16 0.00 -0.07 -0.04 3.22 2.95 3nosA1 ARG 70 HD3 -0.05 -0.02 -0.03 -0.04 3.22 3.08 3nosA1 VAL 71 H -0.25 0.72 0.29 -0.55 8.24 8.45 3nosA1 VAL 71 HA -0.01 0.11 0.80 -0.75 4.13 4.27 3nosA1 VAL 71 HB -0.05 -0.08 -0.04 -0.04 2.12 1.91 3nosA1 VAL 71 HG13 0.04 -0.05 -0.24 -0.04 0.97 0.68 3nosA1 VAL 71 HG23 0.02 0.02 -0.37 -0.04 0.95 0.59 3nosA1 LYS 72 H 0.00 0.16 0.13 -0.55 8.42 8.16 3nosA1 LYS 72 HA -0.18 0.33 1.16 -0.75 4.32 4.88 3nosA1 LYS 72 HB2 -0.26 -0.01 -0.09 -0.04 1.87 1.46 3nosA1 LYS 72 HB3 -0.22 -0.05 0.03 -0.04 1.79 1.51 3nosA1 LYS 72 HG2 -1.04 -0.10 -0.53 -0.04 1.46 -0.25 3nosA1 LYS 72 HG3 -0.50 0.23 -0.16 -0.04 1.46 0.98 3nosA1 LYS 72 HD2 -0.58 -0.01 -0.09 -0.04 1.69 0.97 3nosA1 LYS 72 HD3 -1.64 -0.06 -0.10 -0.04 1.68 -0.16 3nosA1 LYS 72 HE2 -1.84 -0.04 -0.09 -0.04 2.99 0.98 3nosA1 LYS 72 HE3 -0.67 0.12 -0.05 -0.04 2.99 2.34 3nosA1 ASN 73 H -0.18 0.74 0.22 -0.55 8.53 8.77 3nosA1 ASN 73 HA 0.11 0.21 1.03 -0.75 4.76 5.35 3nosA1 ASN 73 HB2 0.02 0.09 0.06 -0.04 2.88 3.01 3nosA1 ASN 73 HB3 -0.04 -0.08 0.24 -0.04 2.79 2.87 3nosA1 ASN 73 HD21 0.14 0.03 -0.06 -0.04 7.03 7.09 3nosA1 ASN 73 HD22 0.11 0.07 -0.03 -0.04 7.74 7.84 3nosA1 TRP 74 H 0.39 0.72 0.28 -0.55 7.97 8.81 3nosA1 TRP 74 HA 0.06 0.09 0.46 -0.75 4.62 4.48 3nosA1 TRP 74 HB2 0.18 0.08 0.13 -0.04 3.23 3.58 3nosA1 TRP 74 HB3 0.12 -0.01 0.12 -0.04 3.23 3.42 3nosA1 TRP 74 HD1 0.05 0.11 -0.05 -0.04 7.22 7.29 3nosA1 TRP 74 HE1 -0.01 -0.01 -0.04 -0.04 10.20 10.10 3nosA1 TRP 74 HE3 0.05 0.01 0.03 -0.04 7.59 7.64 3nosA1 TRP 74 HZ2 -0.01 -0.00 -0.03 -0.04 7.44 7.35 3nosA1 TRP 74 HZ3 0.02 -0.01 -0.01 -0.04 7.13 7.09 3nosA1 TRP 74 HH2 0.00 -0.01 -0.02 -0.04 7.19 7.12 3nosA1 GLU 75 H 0.17 0.06 -0.32 -0.55 8.60 7.97 3nosA1 GLU 75 HA 0.06 0.16 0.62 -0.75 4.29 4.38 3nosA1 GLU 75 HB2 0.07 0.01 0.07 -0.04 2.09 2.20 3nosA1 GLU 75 HB3 0.06 -0.05 0.06 -0.04 1.99 2.02 3nosA1 GLU 75 HG2 -0.01 -0.02 -0.06 -0.04 2.34 2.21 3nosA1 GLU 75 HG3 -0.04 0.03 0.04 -0.04 2.34 2.33 3nosA1 VAL 76 H 0.02 0.01 0.01 -0.55 8.24 7.73 3nosA1 VAL 76 HA -0.01 0.26 0.90 -0.75 4.13 4.53 3nosA1 VAL 76 HB -0.01 0.05 0.10 -0.04 2.12 2.21 3nosA1 VAL 76 HG13 0.02 0.00 -0.03 -0.04 0.97 0.92 3nosA1 VAL 76 HG23 -0.03 -0.03 -0.04 -0.04 0.95 0.81 3nosA1 GLY 77 H -0.09 0.40 0.06 -0.55 8.43 8.26 3nosA1 GLY 77 HA2 -0.29 0.03 0.31 -0.51 4.01 3.55 3nosA1 GLY 77 HA3 -0.13 0.09 0.53 -0.51 4.01 3.99 3nosA1 SER 78 H -0.09 -0.07 -0.23 -0.55 8.46 7.53 3nosA1 SER 78 HA -0.09 0.11 0.52 -0.75 4.49 4.27 3nosA1 SER 78 HB2 -0.06 0.08 0.06 -0.04 3.95 3.99 3nosA1 SER 78 HB3 -0.05 0.03 0.06 -0.04 3.93 3.93 3nosA1 ILE 79 H -0.10 0.24 0.26 -0.55 8.25 8.11 3nosA1 ILE 79 HA -0.17 0.29 0.98 -0.75 4.18 4.52 3nosA1 ILE 79 HB -0.28 0.01 0.02 -0.04 1.89 1.60 3nosA1 ILE 79 HG12 -0.09 -0.04 0.06 -0.04 1.49 1.38 3nosA1 ILE 79 HG13 -0.14 0.02 -0.22 -0.04 1.21 0.83 3nosA1 ILE 79 HG23 -0.21 0.01 -0.21 -0.04 0.93 0.47 3nosA1 ILE 79 HD13 -0.08 -0.01 -0.05 -0.04 0.88 0.70 3nosA1 THR 80 H -0.23 0.59 0.39 -0.55 8.28 8.49 3nosA1 THR 80 HA -0.06 0.16 0.76 -0.75 4.39 4.49 3nosA1 THR 80 HB -0.03 0.00 0.10 -0.04 4.32 4.36 3nosA1 THR 80 HG23 -0.05 0.01 -0.24 -0.04 1.22 0.89 3nosA1 TYR 81 H 0.09 0.28 0.14 -0.55 8.29 8.26 3nosA1 TYR 81 HA 0.02 0.36 0.91 -0.75 4.56 5.09 3nosA1 TYR 81 HB2 -0.04 -0.05 0.07 -0.04 3.06 3.01 3nosA1 TYR 81 HB3 0.06 0.09 -0.12 -0.04 2.98 2.97 3nosA1 TYR 81 HD2 0.03 0.18 -0.12 -0.04 7.15 7.20 3nosA1 TYR 81 HE2 0.01 -0.02 -0.07 -0.04 6.85 6.73 3nosA1 ASP 82 H 0.08 0.61 0.06 -0.55 8.40 8.60 3nosA1 ASP 82 HA 0.01 0.24 0.80 -0.75 4.63 4.92 3nosA1 ASP 82 HB2 0.05 0.00 0.06 -0.04 2.71 2.79 3nosA1 ASP 82 HB3 0.04 0.03 0.20 -0.04 2.70 2.93 3nosA1 THR 83 H -0.11 0.61 0.38 -0.55 8.28 8.61 3nosA1 THR 83 HA -0.23 0.13 0.64 -0.75 4.39 4.18 3nosA1 THR 83 HB -0.70 -0.03 0.13 -0.04 4.32 3.69 3nosA1 THR 83 HG23 -0.74 0.03 -0.05 -0.04 1.22 0.41 3nosA1 LEU 84 H -0.06 0.11 -0.16 -0.55 8.37 7.72 3nosA1 LEU 84 HA -0.04 0.19 0.49 -0.75 4.35 4.24 3nosA1 LEU 84 HB2 -0.01 0.31 -0.22 -0.04 1.64 1.68 3nosA1 LEU 84 HB3 0.07 -0.15 -0.18 -0.04 1.64 1.34 3nosA1 LEU 84 HG 0.18 -0.08 -0.31 -0.04 1.64 1.40 3nosA1 LEU 84 HD13 0.02 0.02 -0.02 -0.04 0.93 0.92 3nosA1 LEU 84 HD23 0.08 -0.01 -0.27 -0.04 0.89 0.65 3nosA1 SER 85 H -0.27 0.13 -0.23 -0.55 8.46 7.55 3nosA1 SER 85 HA -1.38 0.04 0.20 -0.75 4.49 2.59 3nosA1 SER 85 HB2 -0.50 0.00 -0.08 -0.04 3.95 3.33 3nosA1 SER 85 HB3 -0.88 -0.05 -0.03 -0.04 3.93 2.93 3nosA1 ALA 86 H -0.06 0.18 -0.45 -0.55 8.40 7.52 3nosA1 ALA 86 HA -0.04 0.04 0.38 -0.75 4.34 3.96 3nosA1 ALA 86 HB3 0.11 0.07 0.04 -0.04 1.41 1.59 3nosA1 GLN 87 H -0.07 0.40 -0.68 -0.55 8.47 7.58 3nosA1 GLN 87 HA 0.01 0.14 0.82 -0.75 4.36 4.57 3nosA1 GLN 87 HB2 0.01 0.17 0.06 -0.04 2.15 2.34 3nosA1 GLN 87 HB3 0.03 -0.08 0.16 -0.04 2.02 2.09 3nosA1 GLN 87 HG2 0.02 -0.07 -0.00 -0.04 2.40 2.31 3nosA1 GLN 87 HG3 0.02 0.02 -0.17 -0.04 2.39 2.22 3nosA1 GLN 87 HE21 0.01 0.24 0.05 -0.04 6.97 7.23 3nosA1 GLN 87 HE22 0.05 -0.08 -0.16 -0.04 7.69 7.46 3nosA1 ALA 88 H -0.06 0.48 -0.18 -0.55 8.40 8.09 3nosA1 ALA 88 HA 0.10 0.11 0.54 -0.75 4.34 4.33 3nosA1 ALA 88 HB3 0.05 -0.04 0.02 -0.04 1.41 1.40 3nosA1 GLN 89 H 0.13 0.65 0.29 -0.55 8.47 8.99 3nosA1 GLN 89 HA 0.07 0.08 0.64 -0.75 4.36 4.40 3nosA1 GLN 89 HB2 0.18 -0.02 0.18 -0.04 2.15 2.44 3nosA1 GLN 89 HB3 0.10 -0.04 -0.02 -0.04 2.02 2.02 3nosA1 GLN 89 HG2 0.07 -0.01 -0.04 -0.04 2.40 2.39 3nosA1 GLN 89 HG3 0.11 0.17 0.07 -0.04 2.39 2.69 3nosA1 GLN 89 HE21 0.04 -0.05 -0.14 -0.04 6.97 6.78 3nosA1 GLN 89 HE22 0.05 0.00 -0.10 -0.04 7.69 7.61 3nosA1 GLN 90 H 0.05 0.20 0.10 -0.55 8.47 8.28 3nosA1 GLN 90 HA 0.05 0.06 0.53 -0.75 4.36 4.25 3nosA1 GLN 90 HB2 0.03 -0.02 0.23 -0.04 2.15 2.35 3nosA1 GLN 90 HB3 0.03 0.01 0.18 -0.04 2.02 2.19 3nosA1 GLN 90 HG2 0.01 0.02 -0.01 -0.04 2.40 2.38 3nosA1 GLN 90 HG3 0.02 0.09 0.07 -0.04 2.39 2.53 3nosA1 GLN 90 HE21 0.01 -0.04 0.03 -0.04 6.97 6.94 3nosA1 GLN 90 HE22 0.02 -0.01 0.06 -0.04 7.69 7.72 3nosA1 ASP 91 H 0.16 0.53 -0.04 -0.55 8.40 8.50 3nosA1 ASP 91 HA 0.09 0.23 0.87 -0.75 4.63 5.07 3nosA1 ASP 91 HB2 0.09 -0.02 0.15 -0.04 2.71 2.90 3nosA1 ASP 91 HB3 0.08 -0.00 -0.09 -0.04 2.70 2.65 3nosA1 GLY 92 H 0.12 0.02 0.06 -0.55 8.43 8.08 3nosA1 GLY 92 HA2 0.39 0.16 0.50 -0.51 4.01 4.56 3nosA1 GLY 92 HA3 0.08 -0.05 0.36 -0.51 4.01 3.89 3nosA1 PRO 93 HA 0.07 0.18 0.62 -0.51 4.44 4.80 3nosA1 PRO 93 HB2 0.07 -0.09 0.08 -0.04 2.28 2.31 3nosA1 PRO 93 HB3 0.09 0.15 0.13 -0.04 2.02 2.36 3nosA1 PRO 93 HG2 0.09 -0.17 -0.03 -0.04 2.03 1.88 3nosA1 PRO 93 HG3 0.12 0.06 0.08 -0.04 2.03 2.25 3nosA1 PRO 93 HD2 0.17 -0.01 0.23 -0.04 3.68 4.03 3nosA1 PRO 93 HD3 0.24 0.46 0.28 -0.04 3.65 4.60 3nosA1 CYS 94 H 0.05 0.04 -0.13 -0.55 8.50 7.92 3nosA1 CYS 94 HA 0.03 0.13 0.67 -0.75 4.58 4.65 3nosA1 CYS 94 HB2 0.01 0.04 0.02 -0.04 2.97 3.00 3nosA1 CYS 94 HB3 0.01 0.09 0.08 -0.04 2.97 3.11 3nosA1 THR 95 H 0.01 0.57 0.33 -0.55 8.28 8.64 3nosA1 THR 95 HA 0.01 0.20 0.61 -0.75 4.39 4.46 3nosA1 THR 95 HB 0.01 -0.01 0.17 -0.04 4.32 4.45 3nosA1 THR 95 HG23 0.02 0.05 -0.18 -0.04 1.22 1.06 3nosA1 PRO 96 HA -0.00 0.10 0.50 -0.51 4.44 4.52 3nosA1 PRO 96 HB2 -0.00 0.00 0.05 -0.04 2.28 2.30 3nosA1 PRO 96 HB3 -0.00 0.04 0.10 -0.04 2.02 2.11 3nosA1 PRO 96 HG2 -0.00 0.05 0.07 -0.04 2.03 2.11 3nosA1 PRO 96 HG3 -0.00 0.06 0.05 -0.04 2.03 2.09 3nosA1 PRO 96 HD2 0.00 0.10 0.21 -0.04 3.68 3.95 3nosA1 PRO 96 HD3 0.00 0.18 0.15 -0.04 3.65 3.94 3nosA1 ARG 97 H 0.00 0.05 -0.29 -0.55 8.46 7.68 3nosA1 ARG 97 HA 0.00 0.12 0.52 -0.75 4.34 4.22 3nosA1 ARG 97 HB2 0.00 -0.02 0.04 -0.04 1.90 1.88 3nosA1 ARG 97 HB3 0.01 0.01 -0.01 -0.04 1.80 1.77 3nosA1 ARG 97 HG2 0.00 0.01 -0.10 -0.04 1.67 1.55 3nosA1 ARG 97 HG3 0.00 -0.00 0.05 -0.04 1.67 1.67 3nosA1 ARG 97 HD2 0.01 0.01 -0.05 -0.04 3.22 3.15 3nosA1 ARG 97 HD3 0.00 -0.01 -0.02 -0.04 3.22 3.15 3nosA1 ARG 98 H 0.01 0.15 -0.10 -0.55 8.46 7.97 3nosA1 ARG 98 HA 0.00 0.09 0.38 -0.75 4.34 4.05 3nosA1 ARG 98 HB2 0.01 -0.01 0.08 -0.04 1.90 1.93 3nosA1 ARG 98 HB3 0.01 0.08 -0.17 -0.04 1.80 1.68 3nosA1 ARG 98 HG2 0.02 -0.01 -0.35 -0.04 1.67 1.28 3nosA1 ARG 98 HG3 0.01 0.01 -0.12 -0.04 1.67 1.53 3nosA1 ARG 98 HD2 0.01 0.00 -0.14 -0.04 3.22 3.05 3nosA1 ARG 98 HD3 0.01 -0.12 0.00 -0.04 3.22 3.07 3nosA1 CYS 99 H 0.00 0.18 0.12 -0.55 8.50 8.26 3nosA1 CYS 99 HA 0.01 0.11 0.88 -0.75 4.58 4.82 3nosA1 CYS 99 HB2 -0.00 0.09 0.06 -0.04 2.97 3.08 3nosA1 CYS 99 HB3 -0.00 0.02 0.19 -0.04 2.97 3.14 3nosA1 LEU 100 H 0.03 0.22 0.04 -0.55 8.37 8.12 3nosA1 LEU 100 HA 0.04 0.18 0.79 -0.75 4.35 4.61 3nosA1 LEU 100 HB2 0.06 0.05 -0.03 -0.04 1.64 1.67 3nosA1 LEU 100 HB3 0.06 -0.02 0.15 -0.04 1.64 1.79 3nosA1 LEU 100 HG 0.03 -0.02 -0.31 -0.04 1.64 1.31 3nosA1 LEU 100 HD13 0.04 0.07 -0.02 -0.04 0.93 0.98 3nosA1 LEU 100 HD23 0.03 0.01 -0.09 -0.04 0.89 0.80 3nosA1 GLY 101 H 0.04 0.14 -0.35 -0.55 8.43 7.71 3nosA1 GLY 101 HA2 0.07 0.14 0.26 -0.51 4.01 3.98 3nosA1 GLY 101 HA3 0.06 0.03 0.27 -0.51 4.01 3.85 3nosA1 SER 102 H 0.07 0.08 -0.32 -0.55 8.46 7.74 3nosA1 SER 102 HA 0.15 0.15 0.57 -0.75 4.49 4.60 3nosA1 SER 102 HB2 0.08 0.02 0.08 -0.04 3.95 4.09 3nosA1 SER 102 HB3 0.07 -0.03 0.01 -0.04 3.93 3.94 3nosA1 LEU 103 H 0.09 0.30 -0.41 -0.55 8.37 7.80 3nosA1 LEU 103 HA 0.08 -0.03 0.45 -0.75 4.35 4.10 3nosA1 LEU 103 HB2 0.08 0.35 0.10 -0.04 1.64 2.13 3nosA1 LEU 103 HB3 0.09 -0.02 -0.27 -0.04 1.64 1.40 3nosA1 LEU 103 HG 0.07 -0.05 -0.01 -0.04 1.64 1.62 3nosA1 LEU 103 HD13 0.06 -0.03 -0.07 -0.04 0.93 0.85 3nosA1 LEU 103 HD23 0.07 0.03 -0.02 -0.04 0.89 0.93 3nosA1 VAL 104 H 0.05 0.08 0.14 -0.55 8.24 7.96 3nosA1 VAL 104 HA 0.09 0.10 0.43 -0.75 4.13 4.00 3nosA1 VAL 104 HB -0.13 -0.07 0.15 -0.04 2.12 2.03 3nosA1 VAL 104 HG13 -0.85 0.00 -0.12 -0.04 0.97 -0.04 3nosA1 VAL 104 HG23 0.06 0.01 0.07 -0.04 0.95 1.05 3nosA1 PHE 105 H 0.06 0.03 -0.14 -0.55 8.34 7.73 3nosA1 PHE 105 HA -0.02 0.25 0.91 -0.75 4.62 5.01 3nosA1 PHE 105 HB2 -0.03 -0.05 0.14 -0.04 3.15 3.17 3nosA1 PHE 105 HB3 -0.04 0.10 0.05 -0.04 3.06 3.12 3nosA1 PHE 105 HD2 -0.14 -0.00 -0.02 -0.04 7.28 7.07 3nosA1 PHE 105 HE2 -0.73 -0.02 -0.03 -0.04 7.38 6.56 3nosA1 PHE 105 HZ -0.31 -0.00 -0.03 -0.04 7.32 6.94 3nosA1 PRO 106 HA 0.12 0.06 0.35 -0.51 4.44 4.46 3nosA1 PRO 106 HB2 0.28 -0.03 0.07 -0.04 2.28 2.56 3nosA1 PRO 106 HB3 0.16 0.07 0.02 -0.04 2.02 2.22 3nosA1 PRO 106 HG2 -0.02 0.01 -0.11 -0.04 2.03 1.87 3nosA1 PRO 106 HG3 0.16 0.02 -0.01 -0.04 2.03 2.16 3nosA1 PRO 106 HD2 0.09 0.06 0.20 -0.04 3.68 3.99 3nosA1 PRO 106 HD3 0.03 0.39 -0.28 -0.04 3.65 3.74 3nosA1 ARG 107 H 0.11 0.10 -0.52 -0.55 8.46 7.59 3nosA1 ARG 107 HA 0.05 0.37 0.76 -0.75 4.34 4.76 3nosA1 ARG 107 HB2 -0.09 -0.06 -0.09 -0.04 1.90 1.62 3nosA1 ARG 107 HB3 -0.02 -0.01 0.01 -0.04 1.80 1.74 3nosA1 ARG 107 HG2 -0.06 -0.05 -0.01 -0.04 1.67 1.51 3nosA1 ARG 107 HG3 0.01 0.13 0.09 -0.04 1.67 1.86 3nosA1 ARG 107 HD2 -0.05 -0.02 -0.10 -0.04 3.22 3.01 3nosA1 ARG 107 HD3 -0.13 0.06 -0.23 -0.04 3.22 2.87 3nosA1 GLN 122 HA 0.02 0.00 0.23 -0.75 4.36 3.86 3nosA1 GLN 122 HB2 0.02 0.09 0.07 -0.04 2.15 2.29 3nosA1 GLN 122 HB3 0.02 -0.37 -0.06 -0.04 2.02 1.57 3nosA1 GLN 122 HG2 0.01 0.10 0.05 -0.04 2.40 2.52 3nosA1 GLN 122 HG3 0.01 0.03 0.03 -0.04 2.39 2.42 3nosA1 GLN 122 HE21 0.02 0.09 0.07 -0.04 6.97 7.10 3nosA1 GLN 122 HE22 0.01 0.08 0.07 -0.04 7.69 7.81 3nosA1 LEU 123 H 0.03 0.19 0.11 -0.55 8.37 8.16 3nosA1 LEU 123 HA 0.06 0.13 0.47 -0.75 4.35 4.25 3nosA1 LEU 123 HB2 0.05 0.11 0.14 -0.04 1.64 1.90 3nosA1 LEU 123 HB3 0.05 -0.06 0.12 -0.04 1.64 1.71 3nosA1 LEU 123 HG 0.15 -0.07 -0.21 -0.04 1.64 1.46 3nosA1 LEU 123 HD13 0.19 0.03 0.02 -0.04 0.93 1.13 3nosA1 LEU 123 HD23 0.10 -0.00 -0.01 -0.04 0.89 0.94 3nosA1 LEU 124 H 0.02 0.10 -0.12 -0.55 8.37 7.82 3nosA1 LEU 124 HA -0.03 0.09 0.31 -0.75 4.35 3.97 3nosA1 LEU 124 HB2 0.01 -0.01 0.08 -0.04 1.64 1.68 3nosA1 LEU 124 HB3 0.00 0.05 -0.11 -0.04 1.64 1.55 3nosA1 LEU 124 HG -0.01 0.03 -0.01 -0.04 1.64 1.61 3nosA1 LEU 124 HD13 -0.06 -0.01 -0.01 -0.04 0.93 0.81 3nosA1 LEU 124 HD23 -0.00 0.02 -0.02 -0.04 0.89 0.85 3nosA1 SER 125 H 0.02 0.15 -0.28 -0.55 8.46 7.81 3nosA1 SER 125 HA 0.03 0.03 0.37 -0.75 4.49 4.16 3nosA1 SER 125 HB2 0.03 0.03 -0.01 -0.04 3.95 3.96 3nosA1 SER 125 HB3 0.02 -0.03 0.05 -0.04 3.93 3.93 3nosA1 GLN 126 H 0.05 0.43 -0.33 -0.55 8.47 8.07 3nosA1 GLN 126 HA 0.08 0.07 0.41 -0.75 4.36 4.16 3nosA1 GLN 126 HB2 0.08 0.14 -0.05 -0.04 2.15 2.28 3nosA1 GLN 126 HB3 0.08 -0.17 -0.19 -0.04 2.02 1.69 3nosA1 GLN 126 HG2 0.05 -0.04 -0.06 -0.04 2.40 2.31 3nosA1 GLN 126 HG3 0.04 0.49 0.06 -0.04 2.39 2.94 3nosA1 GLN 126 HE21 0.02 0.01 -0.11 -0.04 6.97 6.85 3nosA1 GLN 126 HE22 0.04 -0.03 -0.09 -0.04 7.69 7.57 3nosA1 ALA 127 H 0.07 0.68 -0.12 -0.55 8.40 8.48 3nosA1 ALA 127 HA 0.23 0.00 0.49 -0.75 4.34 4.31 3nosA1 ALA 127 HB3 -0.18 0.02 0.10 -0.04 1.41 1.31 3nosA1 ARG 128 H 0.03 0.72 -0.03 -0.55 8.46 8.62 3nosA1 ARG 128 HA 0.06 -0.04 0.32 -0.75 4.34 3.92 3nosA1 ARG 128 HB2 0.04 0.12 0.09 -0.04 1.90 2.10 3nosA1 ARG 128 HB3 0.04 -0.06 -0.00 -0.04 1.80 1.75 3nosA1 ARG 128 HG2 -0.01 -0.08 0.04 -0.04 1.67 1.59 3nosA1 ARG 128 HG3 -0.00 0.41 0.08 -0.04 1.67 2.11 3nosA1 ARG 128 HD2 0.01 0.02 -0.05 -0.04 3.22 3.16 3nosA1 ARG 128 HD3 -0.00 -0.04 -0.03 -0.04 3.22 3.11 3nosA1 ASP 129 H 0.10 0.45 -0.38 -0.55 8.40 8.01 3nosA1 ASP 129 HA 0.09 0.01 0.39 -0.75 4.63 4.37 3nosA1 ASP 129 HB2 0.08 0.03 0.11 -0.04 2.71 2.89 3nosA1 ASP 129 HB3 0.12 0.12 0.16 -0.04 2.70 3.06 3nosA1 PHE 130 H 0.27 0.55 -0.09 -0.55 8.34 8.52 3nosA1 PHE 130 HA 0.15 0.08 0.48 -0.75 4.62 4.58 3nosA1 PHE 130 HB2 0.11 -0.07 0.18 -0.04 3.15 3.33 3nosA1 PHE 130 HB3 0.14 0.15 0.24 -0.04 3.06 3.56 3nosA1 PHE 130 HD2 0.16 0.08 -0.02 -0.04 7.28 7.46 3nosA1 PHE 130 HE2 0.06 -0.02 -0.06 -0.04 7.38 7.32 3nosA1 PHE 130 HZ 0.23 0.23 0.04 -0.04 7.32 7.77 3nosA1 ILE 131 H 0.16 0.76 -0.04 -0.55 8.25 8.58 3nosA1 ILE 131 HA -0.10 -0.05 0.35 -0.75 4.18 3.63 3nosA1 ILE 131 HB 0.13 0.16 0.11 -0.04 1.89 2.25 3nosA1 ILE 131 HG12 0.14 0.26 -0.04 -0.04 1.49 1.81 3nosA1 ILE 131 HG13 0.10 -0.02 -0.10 -0.04 1.21 1.15 3nosA1 ILE 131 HG23 0.24 -0.04 -0.11 -0.04 0.93 0.99 3nosA1 ILE 131 HD13 0.21 -0.04 -0.04 -0.04 0.88 0.97 3nosA1 ASN 132 H 0.08 0.54 -0.33 -0.55 8.53 8.27 3nosA1 ASN 132 HA -0.04 -0.10 0.38 -0.75 4.76 4.26 3nosA1 ASN 132 HB2 0.09 0.23 0.19 -0.04 2.88 3.34 3nosA1 ASN 132 HB3 0.10 -0.06 0.02 -0.04 2.79 2.81 3nosA1 ASN 132 HD21 0.08 -0.09 -0.10 -0.04 7.03 6.88 3nosA1 ASN 132 HD22 0.08 0.02 -0.06 -0.04 7.74 7.74 3nosA1 GLN 133 H 0.00 0.51 -0.11 -0.55 8.47 8.32 3nosA1 GLN 133 HA 0.03 0.04 0.50 -0.75 4.36 4.17 3nosA1 GLN 133 HB2 0.10 0.14 0.29 -0.04 2.15 2.64 3nosA1 GLN 133 HB3 0.37 -0.04 -0.01 -0.04 2.02 2.29 3nosA1 GLN 133 HG2 0.11 -0.03 0.07 -0.04 2.40 2.52 3nosA1 GLN 133 HG3 0.11 0.09 0.07 -0.04 2.39 2.62 3nosA1 GLN 133 HE21 0.15 0.41 0.14 -0.04 6.97 7.64 3nosA1 GLN 133 HE22 0.16 -0.08 -0.08 -0.04 7.69 7.66 3nosA1 TYR 134 H -0.26 0.64 -0.07 -0.55 8.29 8.05 3nosA1 TYR 134 HA -1.47 0.05 0.42 -0.75 4.56 2.80 3nosA1 TYR 134 HB2 -0.79 0.02 0.09 -0.04 3.06 2.35 3nosA1 TYR 134 HB3 -0.55 0.12 0.18 -0.04 2.98 2.68 3nosA1 TYR 134 HD2 -1.00 0.04 -0.03 -0.04 7.15 6.12 3nosA1 TYR 134 HE2 -0.41 0.03 -0.11 -0.04 6.85 6.32 3nosA1 TYR 135 H -0.28 0.64 -0.06 -0.55 8.29 8.04 3nosA1 TYR 135 HA -0.55 0.00 0.32 -0.75 4.56 3.58 3nosA1 TYR 135 HB2 -0.92 0.14 0.10 -0.04 3.06 2.34 3nosA1 TYR 135 HB3 -0.42 -0.09 -0.24 -0.04 2.98 2.20 3nosA1 TYR 135 HD2 -0.23 0.17 0.01 -0.04 7.15 7.06 3nosA1 TYR 135 HE2 0.04 -0.02 -0.05 -0.04 6.85 6.78 3nosA1 SER 136 H -0.21 0.48 -0.41 -0.55 8.46 7.77 3nosA1 SER 136 HA -0.08 -0.09 0.45 -0.75 4.49 4.01 3nosA1 SER 136 HB2 -0.06 0.19 0.17 -0.04 3.95 4.20 3nosA1 SER 136 HB3 -0.04 -0.02 0.08 -0.04 3.93 3.91 3nosA1 SER 137 H -0.38 0.46 -0.16 -0.55 8.46 7.82 3nosA1 SER 137 HA -0.10 0.07 0.43 -0.75 4.49 4.14 3nosA1 SER 137 HB2 -0.08 -0.04 0.08 -0.04 3.95 3.87 3nosA1 SER 137 HB3 -0.26 0.07 0.13 -0.04 3.93 3.83 3nosA1 ILE 138 H -0.54 0.32 -0.18 -0.55 8.25 7.30 3nosA1 ILE 138 HA -0.21 0.16 0.69 -0.75 4.18 4.06 3nosA1 ILE 138 HB -0.24 -0.04 0.11 -0.04 1.89 1.68 3nosA1 ILE 138 HG12 -0.79 0.16 0.05 -0.04 1.49 0.87 3nosA1 ILE 138 HG13 -0.28 -0.04 -0.20 -0.04 1.21 0.64 3nosA1 ILE 138 HG23 -0.54 0.01 -0.04 -0.04 0.93 0.32 3nosA1 ILE 138 HD13 -0.58 -0.04 -0.07 -0.04 0.88 0.15 3nosA1 LYS 139 H -0.17 0.26 -0.62 -0.55 8.42 7.34 3nosA1 LYS 139 HA -0.06 0.06 0.35 -0.75 4.32 3.91 3nosA1 LYS 139 HB2 -0.06 0.17 0.09 -0.04 1.87 2.03 3nosA1 LYS 139 HB3 -0.04 -0.09 0.21 -0.04 1.79 1.84 3nosA1 LYS 139 HG2 -0.04 0.03 0.01 -0.04 1.46 1.42 3nosA1 LYS 139 HG3 -0.07 0.09 -0.38 -0.04 1.46 1.05 3nosA1 LYS 139 HD2 -0.04 -0.02 -0.06 -0.04 1.69 1.53 3nosA1 LYS 139 HD3 -0.03 -0.07 0.01 -0.04 1.68 1.55 3nosA1 LYS 139 HE2 -0.02 0.02 0.01 -0.04 2.99 2.96 3nosA1 LYS 139 HE3 -0.03 0.08 -0.00 -0.04 2.99 3.00 3nosA1 ARG 140 H -0.07 0.64 -0.01 -0.55 8.46 8.47 3nosA1 ARG 140 HA 0.02 0.21 0.79 -0.75 4.34 4.61 3nosA1 ARG 140 HB2 0.14 -0.01 0.02 -0.04 1.90 2.01 3nosA1 ARG 140 HB3 0.12 -0.20 0.17 -0.04 1.80 1.84 3nosA1 ARG 140 HG2 -0.03 0.27 -0.54 -0.04 1.67 1.32 3nosA1 ARG 140 HG3 0.00 -0.06 -0.08 -0.04 1.67 1.49 3nosA1 ARG 140 HD2 0.01 0.08 0.06 -0.04 3.22 3.34 3nosA1 ARG 140 HD3 -0.00 0.05 -0.02 -0.04 3.22 3.21 3nosA1 SER 141 H 0.02 0.22 -0.15 -0.55 8.46 8.00 3nosA1 SER 141 HA 0.22 -0.03 0.47 -0.75 4.49 4.40 3nosA1 SER 141 HB2 0.02 0.03 -0.10 -0.04 3.95 3.86 3nosA1 SER 141 HB3 0.05 0.05 0.05 -0.04 3.93 4.04 3nosA1 GLY 142 H 0.46 0.11 0.19 -0.55 8.43 8.64 3nosA1 GLY 142 HA2 -0.10 0.01 0.34 -0.51 4.01 3.75 3nosA1 GLY 142 HA3 -0.01 0.20 0.64 -0.51 4.01 4.33 3nosA1 SER 143 H 0.04 0.27 -0.24 -0.55 8.46 7.98 3nosA1 SER 143 HA -0.02 0.18 0.46 -0.75 4.49 4.35 3nosA1 SER 143 HB2 -0.00 -0.10 0.17 -0.04 3.95 3.97 3nosA1 SER 143 HB3 0.02 0.19 0.04 -0.04 3.93 4.13 3nosA1 GLN 144 H -0.03 0.21 0.18 -0.55 8.47 8.29 3nosA1 GLN 144 HA -0.06 0.14 0.43 -0.75 4.36 4.12 3nosA1 GLN 144 HB2 -0.02 0.07 0.16 -0.04 2.15 2.31 3nosA1 GLN 144 HB3 -0.02 -0.02 0.10 -0.04 2.02 2.04 3nosA1 GLN 144 HG2 -0.01 0.04 0.01 -0.04 2.40 2.39 3nosA1 GLN 144 HG3 -0.02 -0.03 -0.05 -0.04 2.39 2.25 3nosA1 GLN 144 HE21 -0.03 0.04 0.01 -0.04 6.97 6.95 3nosA1 GLN 144 HE22 -0.02 -0.00 0.04 -0.04 7.69 7.67 3nosA1 ALA 145 H -0.03 0.09 -0.10 -0.55 8.40 7.81 3nosA1 ALA 145 HA -0.01 0.08 0.36 -0.75 4.34 4.02 3nosA1 ALA 145 HB3 0.08 0.03 0.06 -0.04 1.41 1.54 3nosA1 HIS 146 H -0.26 0.07 -0.29 -0.55 8.41 7.38 3nosA1 HIS 146 HA -1.62 0.05 0.31 -0.75 4.63 2.62 3nosA1 HIS 146 HB2 -0.62 0.17 0.20 -0.04 3.26 2.97 3nosA1 HIS 146 HB3 -0.30 0.13 0.14 -0.04 3.20 3.13 3nosA1 HIS 146 HD2 -0.22 -0.06 -0.04 -0.04 6.97 6.60 3nosA1 HIS 146 HE1 -0.00 0.10 0.03 -0.04 7.75 7.83 3nosA1 GLU 147 H -0.16 0.55 -0.24 -0.55 8.60 8.20 3nosA1 GLU 147 HA -0.18 -0.01 0.27 -0.75 4.29 3.62 3nosA1 GLU 147 HB2 -0.15 0.05 0.06 -0.04 2.09 2.01 3nosA1 GLU 147 HB3 -0.09 0.09 0.17 -0.04 1.99 2.11 3nosA1 GLU 147 HG2 -0.07 0.00 -0.02 -0.04 2.34 2.21 3nosA1 GLU 147 HG3 -0.07 -0.02 -0.20 -0.04 2.34 2.01 3nosA1 GLN 148 H -0.07 0.68 -0.08 -0.55 8.47 8.45 3nosA1 GLN 148 HA -0.02 -0.00 0.41 -0.75 4.36 3.99 3nosA1 GLN 148 HB2 -0.02 0.02 0.10 -0.04 2.15 2.21 3nosA1 GLN 148 HB3 -0.01 0.07 0.17 -0.04 2.02 2.22 3nosA1 GLN 148 HG2 0.01 -0.03 0.02 -0.04 2.40 2.35 3nosA1 GLN 148 HG3 0.01 -0.01 -0.01 -0.04 2.39 2.33 3nosA1 GLN 148 HE21 0.04 -0.00 -0.07 -0.04 6.97 6.90 3nosA1 GLN 148 HE22 0.02 0.01 -0.05 -0.04 7.69 7.63 3nosA1 ARG 149 H -0.03 0.66 -0.04 -0.55 8.46 8.50 3nosA1 ARG 149 HA 0.07 -0.03 0.42 -0.75 4.34 4.05 3nosA1 ARG 149 HB2 0.16 0.02 0.12 -0.04 1.90 2.16 3nosA1 ARG 149 HB3 0.12 0.13 0.13 -0.04 1.80 2.14 3nosA1 ARG 149 HG2 0.32 -0.03 0.01 -0.04 1.67 1.94 3nosA1 ARG 149 HG3 0.18 0.00 -0.06 -0.04 1.67 1.75 3nosA1 ARG 149 HD2 0.10 -0.04 0.13 -0.04 3.22 3.38 3nosA1 ARG 149 HD3 0.13 -0.01 0.04 -0.04 3.22 3.34 3nosA1 LEU 150 H 0.00 0.51 -0.21 -0.55 8.37 8.12 3nosA1 LEU 150 HA 0.02 -0.01 0.37 -0.75 4.35 3.97 3nosA1 LEU 150 HB2 -0.05 0.15 0.19 -0.04 1.64 1.89 3nosA1 LEU 150 HB3 -0.03 -0.04 -0.01 -0.04 1.64 1.53 3nosA1 LEU 150 HG 0.11 0.08 -0.01 -0.04 1.64 1.78 3nosA1 LEU 150 HD13 -0.13 -0.01 -0.04 -0.04 0.93 0.70 3nosA1 LEU 150 HD23 0.07 0.00 0.02 -0.04 0.89 0.95 3nosA1 GLN 151 H -0.02 0.59 0.03 -0.55 8.47 8.51 3nosA1 GLN 151 HA -0.02 -0.01 0.39 -0.75 4.36 3.96 3nosA1 GLN 151 HB2 -0.01 0.10 0.16 -0.04 2.15 2.35 3nosA1 GLN 151 HB3 -0.01 -0.05 0.04 -0.04 2.02 1.95 3nosA1 GLN 151 HG2 -0.03 -0.05 0.04 -0.04 2.40 2.33 3nosA1 GLN 151 HG3 -0.04 0.16 0.12 -0.04 2.39 2.59 3nosA1 GLN 151 HE21 -0.03 -0.03 -0.04 -0.04 6.97 6.82 3nosA1 GLN 151 HE22 -0.04 -0.00 -0.03 -0.04 7.69 7.57 3nosA1 GLU 152 H 0.01 0.72 -0.14 -0.55 8.60 8.64 3nosA1 GLU 152 HA 0.02 -0.00 0.47 -0.75 4.29 4.02 3nosA1 GLU 152 HB2 0.03 -0.01 0.08 -0.04 2.09 2.15 3nosA1 GLU 152 HB3 0.04 0.08 0.20 -0.04 1.99 2.27 3nosA1 GLU 152 HG2 0.06 -0.04 -0.02 -0.04 2.34 2.30 3nosA1 GLU 152 HG3 0.06 0.01 -0.22 -0.04 2.34 2.16 3nosA1 VAL 153 H -0.01 0.75 0.01 -0.55 8.24 8.44 3nosA1 VAL 153 HA -0.05 -0.03 0.39 -0.75 4.13 3.69 3nosA1 VAL 153 HB -0.11 0.15 0.19 -0.04 2.12 2.31 3nosA1 VAL 153 HG13 -0.65 -0.03 -0.17 -0.04 0.97 0.07 3nosA1 VAL 153 HG23 -0.06 0.01 0.04 -0.04 0.95 0.90 3nosA1 GLU 154 H -0.05 0.62 -0.13 -0.55 8.60 8.49 3nosA1 GLU 154 HA -0.05 -0.04 0.37 -0.75 4.29 3.81 3nosA1 GLU 154 HB2 -0.02 0.11 0.15 -0.04 2.09 2.29 3nosA1 GLU 154 HB3 -0.02 -0.06 0.05 -0.04 1.99 1.92 3nosA1 GLU 154 HG2 -0.04 -0.09 0.03 -0.04 2.34 2.19 3nosA1 GLU 154 HG3 -0.04 0.40 0.07 -0.04 2.34 2.74 3nosA1 ALA 155 H -0.01 0.58 -0.17 -0.55 8.40 8.26 3nosA1 ALA 155 HA 0.01 -0.02 0.39 -0.75 4.34 3.96 3nosA1 ALA 155 HB3 0.01 0.03 0.14 -0.04 1.41 1.54 3nosA1 GLU 156 H 0.03 0.57 -0.04 -0.55 8.60 8.61 3nosA1 GLU 156 HA 0.05 0.01 0.49 -0.75 4.29 4.08 3nosA1 GLU 156 HB2 0.13 0.09 0.25 -0.04 2.09 2.52 3nosA1 GLU 156 HB3 0.11 -0.04 0.16 -0.04 1.99 2.19 3nosA1 GLU 156 HG2 0.06 -0.05 0.06 -0.04 2.34 2.38 3nosA1 GLU 156 HG3 0.07 0.32 0.07 -0.04 2.34 2.76 3nosA1 VAL 157 H 0.03 0.58 -0.05 -0.55 8.24 8.24 3nosA1 VAL 157 HA 0.08 0.10 0.42 -0.75 4.13 3.97 3nosA1 VAL 157 HB -0.00 0.06 0.12 -0.04 2.12 2.26 3nosA1 VAL 157 HG13 0.04 -0.03 -0.20 -0.04 0.97 0.73 3nosA1 VAL 157 HG23 0.03 0.03 -0.17 -0.04 0.95 0.81 3nosA1 ALA 158 H 0.01 0.77 0.03 -0.55 8.40 8.67 3nosA1 ALA 158 HA 0.01 -0.01 0.43 -0.75 4.34 4.03 3nosA1 ALA 158 HB3 0.01 -0.02 0.11 -0.04 1.41 1.47 3nosA1 ALA 159 H 0.03 0.28 -0.54 -0.55 8.40 7.63 3nosA1 ALA 159 HA 0.02 0.11 0.82 -0.75 4.34 4.53 3nosA1 ALA 159 HB3 0.02 -0.03 0.12 -0.04 1.41 1.48 3nosA1 THR 160 H 0.04 0.47 0.18 -0.55 8.28 8.41 3nosA1 THR 160 HA 0.02 0.22 1.10 -0.75 4.39 4.98 3nosA1 THR 160 HB 0.03 -0.04 0.11 -0.04 4.32 4.38 3nosA1 THR 160 HG23 0.03 -0.00 -0.13 -0.04 1.22 1.08 3nosA1 GLY 161 H 0.04 0.57 0.27 -0.55 8.43 8.75 3nosA1 GLY 161 HA2 0.03 0.01 0.41 -0.51 4.01 3.95 3nosA1 GLY 161 HA3 0.02 0.09 0.69 -0.51 4.01 4.30 3nosA1 THR 162 H 0.06 0.20 -0.20 -0.55 8.28 7.78 3nosA1 THR 162 HA 0.10 0.09 0.53 -0.75 4.39 4.36 3nosA1 THR 162 HB -0.00 0.11 -0.18 -0.04 4.32 4.21 3nosA1 THR 162 HG23 0.00 0.01 -0.22 -0.04 1.22 0.98 3nosA1 TYR 163 H -0.07 0.35 0.17 -0.55 8.29 8.19 3nosA1 TYR 163 HA 0.02 0.10 0.42 -0.75 4.56 4.34 3nosA1 TYR 163 HB2 0.04 -0.04 0.14 -0.04 3.06 3.16 3nosA1 TYR 163 HB3 0.03 0.11 -0.19 -0.04 2.98 2.88 3nosA1 TYR 163 HD2 0.04 0.03 -0.22 -0.04 7.15 6.96 3nosA1 TYR 163 HE2 0.08 0.04 -0.09 -0.04 6.85 6.85 3nosA1 GLN 164 H 0.15 0.17 0.12 -0.55 8.47 8.37 3nosA1 GLN 164 HA -0.11 0.16 0.93 -0.75 4.36 4.59 3nosA1 GLN 164 HB2 0.01 0.04 -0.04 -0.04 2.15 2.12 3nosA1 GLN 164 HB3 0.05 -0.04 0.08 -0.04 2.02 2.08 3nosA1 GLN 164 HG2 0.01 0.03 0.06 -0.04 2.40 2.46 3nosA1 GLN 164 HG3 0.02 0.01 0.00 -0.04 2.39 2.38 3nosA1 GLN 164 HE21 0.03 -0.09 -0.03 -0.04 6.97 6.84 3nosA1 GLN 164 HE22 0.02 -0.01 -0.02 -0.04 7.69 7.65 3nosA1 LEU 165 H -0.04 0.16 0.12 -0.55 8.37 8.06 3nosA1 LEU 165 HA 0.14 0.11 0.67 -0.75 4.35 4.52 3nosA1 LEU 165 HB2 0.04 0.01 0.03 -0.04 1.64 1.68 3nosA1 LEU 165 HB3 0.05 0.01 -0.05 -0.04 1.64 1.61 3nosA1 LEU 165 HG -0.09 0.06 -0.09 -0.04 1.64 1.48 3nosA1 LEU 165 HD13 -0.01 0.00 -0.13 -0.04 0.93 0.75 3nosA1 LEU 165 HD23 0.28 -0.01 -0.10 -0.04 0.89 1.02 3nosA1 ARG 166 H 0.05 0.10 0.15 -0.55 8.46 8.20 3nosA1 ARG 166 HA 0.02 0.22 0.68 -0.75 4.34 4.51 3nosA1 ARG 166 HB2 -0.07 -0.07 0.10 -0.04 1.90 1.82 3nosA1 ARG 166 HB3 -0.02 -0.05 0.08 -0.04 1.80 1.78 3nosA1 ARG 166 HG2 0.04 0.08 -0.00 -0.04 1.67 1.74 3nosA1 ARG 166 HG3 0.06 0.05 -0.01 -0.04 1.67 1.73 3nosA1 ARG 166 HD2 0.02 -0.02 0.01 -0.04 3.22 3.19 3nosA1 ARG 166 HD3 0.03 -0.00 0.01 -0.04 3.22 3.22 3nosA1 GLU 167 H -0.00 0.22 0.15 -0.55 8.60 8.42 3nosA1 GLU 167 HA -0.03 0.11 0.33 -0.75 4.29 3.95 3nosA1 GLU 167 HB2 -0.00 0.06 0.15 -0.04 2.09 2.26 3nosA1 GLU 167 HB3 -0.00 -0.02 0.13 -0.04 1.99 2.05 3nosA1 GLU 167 HG2 -0.02 -0.00 -0.13 -0.04 2.34 2.16 3nosA1 GLU 167 HG3 -0.02 0.01 0.04 -0.04 2.34 2.34 3nosA1 SER 168 H -0.03 0.10 -0.12 -0.55 8.46 7.86 3nosA1 SER 168 HA 0.01 0.14 0.39 -0.75 4.49 4.28 3nosA1 SER 168 HB2 0.08 0.10 0.03 -0.04 3.95 4.12 3nosA1 SER 168 HB3 0.02 0.02 0.07 -0.04 3.93 4.00 3nosA1 GLU 169 H -0.17 0.07 -0.37 -0.55 8.60 7.58 3nosA1 GLU 169 HA -0.38 0.11 0.49 -0.75 4.29 3.75 3nosA1 GLU 169 HB2 -0.04 0.02 0.16 -0.04 2.09 2.19 3nosA1 GLU 169 HB3 0.25 0.05 -0.04 -0.04 1.99 2.21 3nosA1 GLU 169 HG2 -0.75 0.07 0.01 -0.04 2.34 1.63 3nosA1 GLU 169 HG3 -0.86 -0.05 -0.01 -0.04 2.34 1.38 3nosA1 LEU 170 H -0.01 0.51 -0.12 -0.55 8.37 8.20 3nosA1 LEU 170 HA -0.08 0.03 0.37 -0.75 4.35 3.91 3nosA1 LEU 170 HB2 -0.08 -0.02 -0.03 -0.04 1.64 1.48 3nosA1 LEU 170 HB3 -0.07 0.15 0.11 -0.04 1.64 1.79 3nosA1 LEU 170 HG -0.21 -0.00 -0.29 -0.04 1.64 1.10 3nosA1 LEU 170 HD13 -0.47 0.00 -0.06 -0.04 0.93 0.36 3nosA1 LEU 170 HD23 -0.17 0.00 -0.10 -0.04 0.89 0.59 3nosA1 VAL 171 H 0.00 0.51 -0.11 -0.55 8.24 8.09 3nosA1 VAL 171 HA -0.02 0.01 0.32 -0.75 4.13 3.68 3nosA1 VAL 171 HB 0.06 0.07 0.11 -0.04 2.12 2.32 3nosA1 VAL 171 HG13 0.02 0.00 -0.04 -0.04 0.97 0.92 3nosA1 VAL 171 HG23 -0.02 0.07 0.04 -0.04 0.95 1.00 3nosA1 PHE 172 H 0.25 0.35 -0.34 -0.55 8.34 8.04 3nosA1 PHE 172 HA 0.14 0.08 0.43 -0.75 4.62 4.51 3nosA1 PHE 172 HB2 0.23 0.01 0.11 -0.04 3.15 3.46 3nosA1 PHE 172 HB3 0.17 0.03 0.20 -0.04 3.06 3.43 3nosA1 PHE 172 HD2 0.15 0.00 -0.02 -0.04 7.28 7.37 3nosA1 PHE 172 HE2 -0.06 0.02 -0.07 -0.04 7.38 7.23 3nosA1 PHE 172 HZ 0.00 0.05 -0.19 -0.04 7.32 7.14 3nosA1 GLY 173 H 0.25 0.61 -0.07 -0.55 8.43 8.67 3nosA1 GLY 173 HA2 -0.12 0.03 0.46 -0.51 4.01 3.86 3nosA1 GLY 173 HA3 -0.11 0.01 0.31 -0.51 4.01 3.70 3nosA1 ALA 174 H -0.10 0.69 -0.10 -0.55 8.40 8.34 3nosA1 ALA 174 HA -0.25 0.00 0.31 -0.75 4.34 3.65 3nosA1 ALA 174 HB3 -0.09 0.02 -0.03 -0.04 1.41 1.27 3nosA1 LYS 175 H 0.03 0.38 -0.35 -0.55 8.42 7.93 3nosA1 LYS 175 HA 0.30 0.04 0.40 -0.75 4.32 4.31 3nosA1 LYS 175 HB2 0.18 0.13 0.12 -0.04 1.87 2.25 3nosA1 LYS 175 HB3 0.46 -0.03 -0.04 -0.04 1.79 2.14 3nosA1 LYS 175 HG2 0.16 0.04 0.05 -0.04 1.46 1.67 3nosA1 LYS 175 HG3 0.10 0.03 0.07 -0.04 1.46 1.61 3nosA1 LYS 175 HD2 0.13 -0.03 -0.01 -0.04 1.69 1.74 3nosA1 LYS 175 HD3 0.03 -0.03 0.05 -0.04 1.68 1.69 3nosA1 LYS 175 HE2 -0.02 0.03 0.09 -0.04 2.99 3.06 3nosA1 LYS 175 HE3 0.02 -0.04 0.05 -0.04 2.99 2.98 3nosA1 GLN 176 H -0.16 0.37 -0.24 -0.55 8.47 7.90 3nosA1 GLN 176 HA -0.28 0.04 0.54 -0.75 4.36 3.91 3nosA1 GLN 176 HB2 -0.28 0.03 0.14 -0.04 2.15 2.00 3nosA1 GLN 176 HB3 -0.23 0.01 -0.01 -0.04 2.02 1.75 3nosA1 GLN 176 HG2 -1.00 0.27 0.04 -0.04 2.40 1.67 3nosA1 GLN 176 HG3 -0.64 -0.06 -0.00 -0.04 2.39 1.65 3nosA1 GLN 176 HE21 0.24 -0.02 -0.09 -0.04 6.97 7.05 3nosA1 GLN 176 HE22 0.02 0.08 -0.09 -0.04 7.69 7.65 3nosA1 ALA 177 H -0.19 0.54 -0.22 -0.55 8.40 7.98 3nosA1 ALA 177 HA -0.22 0.20 -0.03 -0.75 4.34 3.53 3nosA1 ALA 177 HB3 -0.85 0.02 -0.12 -0.04 1.41 0.42 3nosA1 TRP 178 H 0.29 0.39 -0.29 -0.55 7.97 7.81 3nosA1 TRP 178 HA 0.13 -0.01 0.43 -0.75 4.62 4.41 3nosA1 TRP 178 HB2 0.11 0.01 0.02 -0.04 3.23 3.33 3nosA1 TRP 178 HB3 0.13 0.15 0.09 -0.04 3.23 3.56 3nosA1 TRP 178 HD1 -0.05 0.00 0.00 -0.04 7.22 7.14 3nosA1 TRP 178 HE1 -0.07 -0.16 -0.29 -0.04 10.20 9.63 3nosA1 TRP 178 HE3 0.05 0.09 -0.08 -0.04 7.59 7.60 3nosA1 TRP 178 HZ2 -0.19 0.04 -0.19 -0.04 7.44 7.05 3nosA1 TRP 178 HZ3 -0.04 0.10 -0.31 -0.04 7.13 6.84 3nosA1 TRP 178 HH2 -0.20 -0.01 -0.20 -0.04 7.19 6.75 3nosA1 ARG 179 H 0.01 0.48 -0.15 -0.55 8.46 8.24 3nosA1 ARG 179 HA -0.45 -0.05 0.37 -0.75 4.34 3.46 3nosA1 ARG 179 HB2 -0.93 0.07 0.15 -0.04 1.90 1.15 3nosA1 ARG 179 HB3 -0.52 0.12 0.14 -0.04 1.80 1.49 3nosA1 ARG 179 HG2 -0.62 0.01 -0.11 -0.04 1.67 0.92 3nosA1 ARG 179 HG3 -1.73 -0.07 0.03 -0.04 1.67 -0.13 3nosA1 ARG 179 HD2 -1.78 -0.00 -0.04 -0.04 3.22 1.35 3nosA1 ARG 179 HD3 -0.65 0.02 -0.06 -0.04 3.22 2.48 3nosA1 ASN 180 H -0.09 0.53 -0.44 -0.55 8.53 7.99 3nosA1 ASN 180 HA -0.11 0.04 0.56 -0.75 4.76 4.49 3nosA1 ASN 180 HB2 -0.07 0.16 0.06 -0.04 2.88 3.00 3nosA1 ASN 180 HB3 -0.04 -0.16 0.07 -0.04 2.79 2.62 3nosA1 ASN 180 HD21 -0.07 -0.09 -0.37 -0.04 7.03 6.45 3nosA1 ASN 180 HD22 -0.07 0.55 -0.31 -0.04 7.74 7.87 3nosA1 ALA 181 H 0.08 0.45 -0.34 -0.55 8.40 8.05 3nosA1 ALA 181 HA 0.03 0.04 0.58 -0.75 4.34 4.23 3nosA1 ALA 181 HB3 0.14 -0.00 0.17 -0.04 1.41 1.68 3nosA1 PRO 182 HA -0.01 0.53 0.32 -0.51 4.44 4.78 3nosA1 PRO 182 HB2 -0.02 -0.07 -0.01 -0.04 2.28 2.14 3nosA1 PRO 182 HB3 -0.07 -0.13 -0.22 -0.04 2.02 1.56 3nosA1 PRO 182 HG2 0.16 -0.02 0.10 -0.04 2.03 2.24 3nosA1 PRO 182 HG3 -0.07 0.21 0.19 -0.04 2.03 2.32 3nosA1 PRO 182 HD2 -0.00 -0.05 0.24 -0.04 3.68 3.83 3nosA1 PRO 182 HD3 0.03 0.33 0.50 -0.04 3.65 4.46 3nosA1 ARG 183 H -0.10 0.15 -0.22 -0.55 8.46 7.74 3nosA1 ARG 183 HA -0.02 0.07 0.52 -0.75 4.34 4.16 3nosA1 ARG 183 HB2 -0.32 0.03 0.01 -0.04 1.90 1.59 3nosA1 ARG 183 HB3 -0.15 -0.01 0.12 -0.04 1.80 1.72 3nosA1 ARG 183 HG2 -0.79 -0.04 -0.01 -0.04 1.67 0.79 3nosA1 ARG 183 HG3 -0.41 -0.03 -0.04 -0.04 1.67 1.15 3nosA1 ARG 183 HD2 -0.87 0.03 0.01 -0.04 3.22 2.35 3nosA1 ARG 183 HD3 -3.16 -0.02 0.01 -0.04 3.22 0.01 3nosA1 CYS 184 H 0.03 0.54 -0.40 -0.55 8.50 8.12 3nosA1 CYS 184 HA 0.06 0.10 0.93 -0.75 4.58 4.92 3nosA1 CYS 184 HB2 0.11 -0.00 -0.04 -0.04 2.97 3.00 3nosA1 CYS 184 HB3 0.21 0.28 0.09 -0.04 2.97 3.51 3nosA1 VAL 185 H -0.01 0.19 0.15 -0.55 8.24 8.01 3nosA1 VAL 185 HA -0.50 0.20 0.54 -0.75 4.13 3.61 3nosA1 VAL 185 HB -0.19 0.16 0.07 -0.04 2.12 2.11 3nosA1 VAL 185 HG13 -0.00 -0.02 -0.05 -0.04 0.97 0.85 3nosA1 VAL 185 HG23 -0.18 0.00 -0.01 -0.04 0.95 0.71 3nosA1 GLY 186 H 0.11 0.09 -0.21 -0.55 8.43 7.87 3nosA1 GLY 186 HA2 0.11 0.13 0.52 -0.51 4.01 4.26 3nosA1 GLY 186 HA3 0.10 0.04 0.29 -0.51 4.01 3.93 3nosA1 ARG 187 H 0.12 0.32 -0.55 -0.55 8.46 7.79 3nosA1 ARG 187 HA -0.55 0.07 0.22 -0.75 4.34 3.33 3nosA1 ARG 187 HB2 -0.07 0.07 -0.01 -0.04 1.90 1.84 3nosA1 ARG 187 HB3 -0.63 0.02 0.04 -0.04 1.80 1.18 3nosA1 ARG 187 HG2 -0.34 -0.03 -0.13 -0.04 1.67 1.12 3nosA1 ARG 187 HG3 0.17 -0.16 -0.08 -0.04 1.67 1.56 3nosA1 ARG 187 HD2 0.00 0.09 0.06 -0.04 3.22 3.33 3nosA1 ARG 187 HD3 0.08 0.14 0.03 -0.04 3.22 3.44 3nosA1 ILE 188 H -0.09 0.14 -0.39 -0.55 8.25 7.36 3nosA1 ILE 188 HA -0.14 0.13 0.49 -0.75 4.18 3.91 3nosA1 ILE 188 HB 0.06 0.01 0.01 -0.04 1.89 1.93 3nosA1 ILE 188 HG12 0.02 0.02 0.05 -0.04 1.49 1.53 3nosA1 ILE 188 HG13 0.11 -0.00 0.05 -0.04 1.21 1.33 3nosA1 ILE 188 HG23 0.07 0.00 -0.14 -0.04 0.93 0.82 3nosA1 ILE 188 HD13 0.07 0.02 0.01 -0.04 0.88 0.94 3nosA1 GLN 189 H -0.20 0.31 -0.30 -0.55 8.47 7.74 3nosA1 GLN 189 HA -0.15 0.12 0.57 -0.75 4.36 4.15 3nosA1 GLN 189 HB2 0.05 0.16 0.03 -0.04 2.15 2.35 3nosA1 GLN 189 HB3 0.14 0.04 0.07 -0.04 2.02 2.23 3nosA1 GLN 189 HG2 0.13 -0.09 -0.09 -0.04 2.40 2.31 3nosA1 GLN 189 HG3 0.24 -0.00 -0.00 -0.04 2.39 2.58 3nosA1 GLN 189 HE21 0.30 0.02 0.04 -0.04 6.97 7.29 3nosA1 GLN 189 HE22 0.44 0.03 0.05 -0.04 7.69 8.16 3nosA1 TRP 190 H -0.58 0.42 -0.50 -0.55 7.97 6.75 3nosA1 TRP 190 HA -2.21 0.01 0.20 -0.75 4.62 1.87 3nosA1 TRP 190 HB2 -0.72 0.01 0.04 -0.04 3.23 2.52 3nosA1 TRP 190 HB3 -1.12 0.12 0.10 -0.04 3.23 2.28 3nosA1 TRP 190 HD1 -0.40 0.30 0.12 -0.04 7.22 7.20 3nosA1 TRP 190 HE1 -0.03 -0.03 -0.02 -0.04 10.20 10.08 3nosA1 TRP 190 HE3 -0.14 0.10 -0.22 -0.04 7.59 7.29 3nosA1 TRP 190 HZ2 -0.02 -0.01 -0.04 -0.04 7.44 7.33 3nosA1 TRP 190 HZ3 -0.04 -0.03 -0.17 -0.04 7.13 6.85 3nosA1 TRP 190 HH2 0.02 -0.01 -0.05 -0.04 7.19 7.11 3nosA1 GLY 191 H -1.31 0.12 -0.39 -0.55 8.43 6.31 3nosA1 GLY 191 HA2 -0.98 0.08 0.41 -0.51 4.01 3.01 3nosA1 GLY 191 HA3 -1.06 -0.00 0.25 -0.51 4.01 2.69 3nosA1 LYS 192 H -0.26 0.49 -0.32 -0.55 8.42 7.77 3nosA1 LYS 192 HA -0.06 0.13 0.73 -0.75 4.32 4.37 3nosA1 LYS 192 HB2 0.02 0.06 0.18 -0.04 1.87 2.09 3nosA1 LYS 192 HB3 0.07 -0.02 0.18 -0.04 1.79 1.98 3nosA1 LYS 192 HG2 -0.03 0.01 -0.02 -0.04 1.46 1.38 3nosA1 LYS 192 HG3 -0.13 -0.07 -0.18 -0.04 1.46 1.04 3nosA1 LYS 192 HD2 -0.04 -0.03 -0.02 -0.04 1.69 1.57 3nosA1 LYS 192 HD3 -0.02 -0.01 0.02 -0.04 1.68 1.63 3nosA1 LYS 192 HE2 0.10 0.02 0.04 -0.04 2.99 3.12 3nosA1 LYS 192 HE3 0.04 0.00 0.01 -0.04 2.99 3.00 3nosA1 LEU 193 H 0.03 0.29 -0.35 -0.55 8.37 7.80 3nosA1 LEU 193 HA 0.18 0.18 0.76 -0.75 4.35 4.72 3nosA1 LEU 193 HB2 0.57 0.06 -0.13 -0.04 1.64 2.10 3nosA1 LEU 193 HB3 0.19 0.01 -0.01 -0.04 1.64 1.79 3nosA1 LEU 193 HG 0.02 -0.07 -0.46 -0.04 1.64 1.10 3nosA1 LEU 193 HD13 -0.03 0.00 -0.30 -0.04 0.93 0.56 3nosA1 LEU 193 HD23 0.25 -0.02 -0.26 -0.04 0.89 0.83 3nosA1 GLN 194 H -0.03 0.49 0.09 -0.55 8.47 8.48 3nosA1 GLN 194 HA -0.20 0.10 0.85 -0.75 4.36 4.36 3nosA1 GLN 194 HB2 0.03 0.05 0.03 -0.04 2.15 2.22 3nosA1 GLN 194 HB3 -0.27 0.03 0.23 -0.04 2.02 1.98 3nosA1 GLN 194 HG2 -0.54 -0.00 -0.05 -0.04 2.40 1.76 3nosA1 GLN 194 HG3 -1.47 -0.04 -0.22 -0.04 2.39 0.61 3nosA1 GLN 194 HE21 -0.11 -0.06 0.03 -0.04 6.97 6.79 3nosA1 GLN 194 HE22 -0.37 0.07 -0.12 -0.04 7.69 7.23 3nosA1 VAL 195 H -0.25 0.20 0.07 -0.55 8.24 7.71 3nosA1 VAL 195 HA -0.31 0.18 0.73 -0.75 4.13 3.97 3nosA1 VAL 195 HB -0.13 -0.06 0.06 -0.04 2.12 1.95 3nosA1 VAL 195 HG13 -0.14 -0.02 -0.25 -0.04 0.97 0.52 3nosA1 VAL 195 HG23 -0.07 0.04 -0.08 -0.04 0.95 0.80 3nosA1 PHE 196 H -0.22 0.77 0.38 -0.55 8.34 8.71 3nosA1 PHE 196 HA -0.13 0.10 0.89 -0.75 4.62 4.72 3nosA1 PHE 196 HB2 -0.16 0.01 0.21 -0.04 3.15 3.17 3nosA1 PHE 196 HB3 -0.11 -0.02 -0.03 -0.04 3.06 2.86 3nosA1 PHE 196 HD2 -0.20 -0.01 -0.08 -0.04 7.28 6.94 3nosA1 PHE 196 HE2 -0.41 -0.00 -0.08 -0.04 7.38 6.84 3nosA1 PHE 196 HZ -2.11 0.02 -0.09 -0.04 7.32 5.11 3nosA1 ASP 197 H 0.03 0.20 0.09 -0.55 8.40 8.16 3nosA1 ASP 197 HA -0.17 0.10 0.64 -0.75 4.63 4.45 3nosA1 ASP 197 HB2 -0.05 0.03 0.08 -0.04 2.71 2.73 3nosA1 ASP 197 HB3 -0.02 0.02 0.20 -0.04 2.70 2.85 3nosA1 ALA 198 H -0.40 0.65 0.25 -0.55 8.40 8.35 3nosA1 ALA 198 HA -0.64 0.12 0.82 -0.75 4.34 3.89 3nosA1 ALA 198 HB3 -1.47 0.01 -0.14 -0.04 1.41 -0.23 3nosA1 ARG 199 H -0.16 0.05 -0.20 -0.55 8.46 7.61 3nosA1 ARG 199 HA -0.10 0.15 0.38 -0.75 4.34 4.02 3nosA1 ARG 199 HB2 -0.03 -0.05 -0.01 -0.04 1.90 1.77 3nosA1 ARG 199 HB3 0.01 0.02 0.06 -0.04 1.80 1.85 3nosA1 ARG 199 HG2 0.14 -0.02 -0.09 -0.04 1.67 1.66 3nosA1 ARG 199 HG3 -0.05 0.20 -0.26 -0.04 1.67 1.52 3nosA1 ARG 199 HD2 -0.11 0.03 -0.07 -0.04 3.22 3.02 3nosA1 ARG 199 HD3 -0.07 -0.08 -0.03 -0.04 3.22 3.00 3nosA1 ASP 200 H -0.01 0.08 -0.40 -0.55 8.40 7.51 3nosA1 ASP 200 HA 0.05 0.23 0.77 -0.75 4.63 4.92 3nosA1 ASP 200 HB2 0.06 0.01 0.11 -0.04 2.71 2.85 3nosA1 ASP 200 HB3 0.05 -0.03 -0.01 -0.04 2.70 2.66 3nosA1 CYS 201 H -0.02 0.26 -0.33 -0.55 8.50 7.87 3nosA1 CYS 201 HA 0.22 -0.10 0.39 -0.75 4.58 4.33 3nosA1 CYS 201 HB2 0.05 0.26 0.16 -0.04 2.97 3.41 3nosA1 CYS 201 HB3 -0.35 0.06 0.06 -0.04 2.97 2.70 3nosA1 ARG 202 H 0.21 -0.10 0.22 -0.55 8.46 8.24 3nosA1 ARG 202 HA 0.28 0.31 0.94 -0.75 4.34 5.12 3nosA1 ARG 202 HB2 0.12 -0.10 0.03 -0.04 1.90 1.91 3nosA1 ARG 202 HB3 0.11 0.03 0.08 -0.04 1.80 1.98 3nosA1 ARG 202 HG2 0.12 0.14 -0.18 -0.04 1.67 1.70 3nosA1 ARG 202 HG3 0.13 -0.02 0.05 -0.04 1.67 1.78 3nosA1 ARG 202 HD2 0.07 0.02 0.01 -0.04 3.22 3.28 3nosA1 ARG 202 HD3 0.07 -0.08 0.01 -0.04 3.22 3.18 3nosA1 SER 203 H 0.21 -0.01 0.21 -0.55 8.46 8.33 3nosA1 SER 203 HA 0.09 0.36 0.85 -0.75 4.49 5.04 3nosA1 SER 203 HB2 0.09 -0.04 0.17 -0.04 3.95 4.13 3nosA1 SER 203 HB3 0.09 0.20 -0.12 -0.04 3.93 4.05 3nosA1 ALA 204 H 0.09 0.29 0.15 -0.55 8.40 8.38 3nosA1 ALA 204 HA 0.07 0.15 0.32 -0.75 4.34 4.12 3nosA1 ALA 204 HB3 0.20 0.05 0.01 -0.04 1.41 1.64 3nosA1 GLN 205 H 0.16 0.08 -0.11 -0.55 8.47 8.06 3nosA1 GLN 205 HA 0.06 0.16 0.38 -0.75 4.36 4.21 3nosA1 GLN 205 HB2 0.19 0.07 0.08 -0.04 2.15 2.46 3nosA1 GLN 205 HB3 0.11 -0.08 0.05 -0.04 2.02 2.06 3nosA1 GLN 205 HG2 0.11 0.04 -0.04 -0.04 2.40 2.48 3nosA1 GLN 205 HG3 0.10 -0.01 -0.26 -0.04 2.39 2.18 3nosA1 GLN 205 HE21 0.33 0.05 0.01 -0.04 6.97 7.32 3nosA1 GLN 205 HE22 0.18 -0.05 -0.01 -0.04 7.69 7.76 3nosA1 GLU 206 H 0.10 0.05 -0.24 -0.55 8.60 7.96 3nosA1 GLU 206 HA 0.03 0.10 0.47 -0.75 4.29 4.14 3nosA1 GLU 206 HB2 0.17 -0.08 0.15 -0.04 2.09 2.29 3nosA1 GLU 206 HB3 0.18 0.07 0.03 -0.04 1.99 2.22 3nosA1 GLU 206 HG2 0.04 0.07 0.02 -0.04 2.34 2.43 3nosA1 GLU 206 HG3 0.08 -0.05 0.03 -0.04 2.34 2.37 3nosA1 MET 207 H 0.09 0.33 -0.32 -0.55 8.47 8.01 3nosA1 MET 207 HA 0.15 0.04 0.37 -0.75 4.52 4.32 3nosA1 MET 207 HB2 0.02 0.09 0.07 -0.04 2.15 2.29 3nosA1 MET 207 HB3 -0.09 0.12 0.09 -0.04 2.03 2.11 3nosA1 MET 207 HG2 -0.45 -0.02 -0.13 -0.04 2.63 1.98 3nosA1 MET 207 HG3 -1.44 -0.00 -0.02 -0.04 2.56 1.06 3nosA1 MET 207 HE3 -0.47 0.00 -0.20 -0.04 2.10 1.40 3nosA1 PHE 208 H -0.16 0.59 -0.20 -0.55 8.34 8.02 3nosA1 PHE 208 HA -0.26 0.01 0.36 -0.75 4.62 3.98 3nosA1 PHE 208 HB2 -1.49 0.02 0.07 -0.04 3.15 1.71 3nosA1 PHE 208 HB3 -0.70 0.15 0.15 -0.04 3.06 2.62 3nosA1 PHE 208 HD2 -0.17 0.01 -0.04 -0.04 7.28 7.03 3nosA1 PHE 208 HE2 0.01 0.00 -0.12 -0.04 7.38 7.23 3nosA1 PHE 208 HZ 0.03 0.11 -0.06 -0.04 7.32 7.36 3nosA1 THR 209 H -0.07 0.33 -0.29 -0.55 8.28 7.70 3nosA1 THR 209 HA -0.35 0.02 0.40 -0.75 4.39 3.70 3nosA1 THR 209 HB -0.14 0.10 0.17 -0.04 4.32 4.41 3nosA1 THR 209 HG23 -0.19 -0.01 -0.11 -0.04 1.22 0.86 3nosA1 TYR 210 H 0.15 0.59 -0.04 -0.55 8.29 8.44 3nosA1 TYR 210 HA -0.07 0.00 0.42 -0.75 4.56 4.16 3nosA1 TYR 210 HB2 0.31 0.13 0.10 -0.04 3.06 3.56 3nosA1 TYR 210 HB3 0.06 -0.01 -0.12 -0.04 2.98 2.86 3nosA1 TYR 210 HD2 0.03 0.04 -0.08 -0.04 7.15 7.10 3nosA1 TYR 210 HE2 -0.02 -0.02 -0.08 -0.04 6.85 6.69 3nosA1 ILE 211 H 0.09 0.47 -0.34 -0.55 8.25 7.92 3nosA1 ILE 211 HA 0.11 0.03 0.46 -0.75 4.18 4.03 3nosA1 ILE 211 HB -0.08 0.14 0.17 -0.04 1.89 2.07 3nosA1 ILE 211 HG12 0.08 -0.03 -0.02 -0.04 1.49 1.47 3nosA1 ILE 211 HG13 0.25 0.01 -0.02 -0.04 1.21 1.41 3nosA1 ILE 211 HG23 -0.03 -0.02 -0.16 -0.04 0.93 0.68 3nosA1 ILE 211 HD13 -0.01 -0.01 -0.14 -0.04 0.88 0.68 3nosA1 CYS 212 H -0.36 0.62 -0.02 -0.55 8.50 8.19 3nosA1 CYS 212 HA -0.14 -0.00 0.34 -0.75 4.58 4.02 3nosA1 CYS 212 HB2 -0.37 0.10 0.16 -0.04 2.97 2.82 3nosA1 CYS 212 HB3 -0.20 -0.05 0.04 -0.04 2.97 2.72 3nosA1 ASN 213 H -0.10 0.48 -0.33 -0.55 8.53 8.04 3nosA1 ASN 213 HA -0.07 0.01 0.40 -0.75 4.76 4.35 3nosA1 ASN 213 HB2 -0.09 0.12 0.12 -0.04 2.88 2.98 3nosA1 ASN 213 HB3 -0.18 -0.05 -0.03 -0.04 2.79 2.49 3nosA1 ASN 213 HD21 -0.20 -0.05 -0.07 -0.04 7.03 6.67 3nosA1 ASN 213 HD22 -0.23 -0.02 -0.06 -0.04 7.74 7.40 3nosA1 HIS 214 H 0.10 0.54 -0.21 -0.55 8.41 8.29 3nosA1 HIS 214 HA 0.09 -0.01 0.34 -0.75 4.63 4.29 3nosA1 HIS 214 HB2 0.09 0.04 0.08 -0.04 3.26 3.42 3nosA1 HIS 214 HB3 0.05 0.14 0.18 -0.04 3.20 3.53 3nosA1 HIS 214 HD2 0.09 -0.03 -0.56 -0.04 6.97 6.43 3nosA1 HIS 214 HE1 0.06 0.13 -0.40 -0.04 7.75 7.50 3nosA1 ILE 215 H 0.12 0.67 -0.11 -0.55 8.25 8.38 3nosA1 ILE 215 HA 0.17 -0.04 0.26 -0.75 4.18 3.82 3nosA1 ILE 215 HB 0.01 0.09 0.11 -0.04 1.89 2.06 3nosA1 ILE 215 HG12 -0.00 -0.07 -0.05 -0.04 1.49 1.33 3nosA1 ILE 215 HG13 0.01 0.11 -0.02 -0.04 1.21 1.27 3nosA1 ILE 215 HG23 0.02 -0.03 -0.07 -0.04 0.93 0.81 3nosA1 ILE 215 HD13 -0.03 -0.03 -0.15 -0.04 0.88 0.63 3nosA1 LYS 216 H 0.04 0.44 -0.33 -0.55 8.42 8.02 3nosA1 LYS 216 HA 0.02 -0.01 0.37 -0.75 4.32 3.95 3nosA1 LYS 216 HB2 0.00 0.10 0.19 -0.04 1.87 2.12 3nosA1 LYS 216 HB3 0.01 -0.06 -0.02 -0.04 1.79 1.68 3nosA1 LYS 216 HG2 -0.00 -0.04 0.01 -0.04 1.46 1.39 3nosA1 LYS 216 HG3 -0.01 0.09 0.05 -0.04 1.46 1.55 3nosA1 LYS 216 HD2 -0.02 -0.03 -0.03 -0.04 1.69 1.58 3nosA1 LYS 216 HD3 -0.02 -0.06 -0.04 -0.04 1.68 1.52 3nosA1 LYS 216 HE2 -0.06 -0.04 -0.16 -0.04 2.99 2.69 3nosA1 LYS 216 HE3 -0.05 0.08 -0.19 -0.04 2.99 2.78 3nosA1 TYR 217 H 0.13 0.67 0.04 -0.55 8.29 8.58 3nosA1 TYR 217 HA 0.01 -0.02 0.43 -0.75 4.56 4.22 3nosA1 TYR 217 HB2 -0.09 -0.07 0.09 -0.04 3.06 2.96 3nosA1 TYR 217 HB3 -0.01 0.06 0.16 -0.04 2.98 3.14 3nosA1 TYR 217 HD2 0.11 -0.01 -0.10 -0.04 7.15 7.11 3nosA1 TYR 217 HE2 0.07 0.03 -0.10 -0.04 6.85 6.80 3nosA1 ALA 218 H 0.19 0.60 -0.08 -0.55 8.40 8.57 3nosA1 ALA 218 HA -0.01 0.09 0.38 -0.75 4.34 4.04 3nosA1 ALA 218 HB3 0.16 -0.03 -0.01 -0.04 1.41 1.49 3nosA1 THR 219 H 0.07 0.63 -0.02 -0.55 8.28 8.41 3nosA1 THR 219 HA 0.06 -0.04 0.39 -0.75 4.39 4.05 3nosA1 THR 219 HB 0.03 0.06 0.20 -0.04 4.32 4.56 3nosA1 THR 219 HG23 0.03 -0.07 0.01 -0.04 1.22 1.15 3nosA1 ASN 220 H -0.03 0.52 -0.23 -0.55 8.53 8.25 3nosA1 ASN 220 HA -0.05 0.03 0.29 -0.75 4.76 4.27 3nosA1 ASN 220 HB2 -0.17 0.32 0.00 -0.04 2.88 2.99 3nosA1 ASN 220 HB3 -0.08 0.24 -0.24 -0.04 2.79 2.66 3nosA1 ASN 220 HD21 -0.07 -0.16 0.07 -0.04 7.03 6.84 3nosA1 ASN 220 HD22 -0.10 0.45 0.14 -0.04 7.74 8.19 3nosA1 ARG 221 H -0.01 0.08 -0.22 -0.55 8.46 7.76 3nosA1 ARG 221 HA -0.01 -0.01 0.25 -0.75 4.34 3.81 3nosA1 ARG 221 HB2 -0.03 0.17 -0.15 -0.04 1.90 1.85 3nosA1 ARG 221 HB3 -0.02 0.02 0.24 -0.04 1.80 1.99 3nosA1 ARG 221 HG2 -0.01 0.00 0.04 -0.04 1.67 1.65 3nosA1 ARG 221 HG3 -0.02 -0.04 -0.07 -0.04 1.67 1.50 3nosA1 ARG 221 HD2 -0.02 0.01 0.01 -0.04 3.22 3.17 3nosA1 ARG 221 HD3 -0.01 -0.05 -0.02 -0.04 3.22 3.10 3nosA1 GLY 222 H -0.01 0.45 -0.42 -0.55 8.43 7.91 3nosA1 GLY 222 HA2 -0.01 -0.15 0.40 -0.51 4.01 3.74 3nosA1 GLY 222 HA3 -0.03 0.41 0.97 -0.51 4.01 4.85 3nosA1 ASN 223 H -0.05 0.49 -0.23 -0.55 8.53 8.20 3nosA1 ASN 223 HA -0.11 0.04 0.90 -0.75 4.76 4.84 3nosA1 ASN 223 HB2 -0.07 -0.01 0.06 -0.04 2.88 2.83 3nosA1 ASN 223 HB3 -0.07 0.06 0.24 -0.04 2.79 2.98 3nosA1 ASN 223 HD21 -0.07 -0.07 0.02 -0.04 7.03 6.86 3nosA1 ASN 223 HD22 -0.06 -0.01 0.03 -0.04 7.74 7.66 3nosA1 LEU 224 H -0.05 0.06 -0.30 -0.55 8.37 7.53 3nosA1 LEU 224 HA 0.04 0.56 0.44 -0.75 4.35 4.63 3nosA1 LEU 224 HB2 0.13 -0.18 -0.00 -0.04 1.64 1.56 3nosA1 LEU 224 HB3 0.28 0.10 -0.12 -0.04 1.64 1.85 3nosA1 LEU 224 HG 0.07 -0.06 0.03 -0.04 1.64 1.64 3nosA1 LEU 224 HD13 0.25 0.02 0.09 -0.04 0.93 1.25 3nosA1 LEU 224 HD23 0.11 0.04 -0.04 -0.04 0.89 0.96 3nosA1 ARG 225 H 0.08 0.52 0.27 -0.55 8.46 8.78 3nosA1 ARG 225 HA 0.26 0.05 0.83 -0.75 4.34 4.72 3nosA1 ARG 225 HB2 -0.16 -0.03 -0.02 -0.04 1.90 1.64 3nosA1 ARG 225 HB3 0.05 -0.04 0.02 -0.04 1.80 1.79 3nosA1 ARG 225 HG2 -0.05 0.02 -0.19 -0.04 1.67 1.41 3nosA1 ARG 225 HG3 -0.16 0.20 -0.06 -0.04 1.67 1.61 3nosA1 ARG 225 HD2 -0.29 -0.09 -0.04 -0.04 3.22 2.76 3nosA1 ARG 225 HD3 -0.15 -0.08 -0.01 -0.04 3.22 2.94 3nosA1 SER 226 H 0.30 0.11 0.16 -0.55 8.46 8.49 3nosA1 SER 226 HA 0.04 0.25 0.66 -0.75 4.49 4.69 3nosA1 SER 226 HB2 -0.23 0.01 0.13 -0.04 3.95 3.82 3nosA1 SER 226 HB3 -0.18 -0.15 0.20 -0.04 3.93 3.76 3nosA1 ALA 227 H 0.01 0.50 0.45 -0.55 8.40 8.81 3nosA1 ALA 227 HA -0.14 0.03 0.67 -0.75 4.34 4.15 3nosA1 ALA 227 HB3 -0.17 0.01 -0.02 -0.04 1.41 1.18 3nosA1 ILE 228 H -0.24 0.59 0.37 -0.55 8.25 8.42 3nosA1 ILE 228 HA 0.30 0.35 0.93 -0.75 4.18 5.01 3nosA1 ILE 228 HB 0.09 -0.00 -0.12 -0.04 1.89 1.82 3nosA1 ILE 228 HG12 0.03 -0.12 -0.43 -0.04 1.49 0.93 3nosA1 ILE 228 HG13 0.21 0.29 -0.33 -0.04 1.21 1.34 3nosA1 ILE 228 HG23 -0.06 -0.05 -0.15 -0.04 0.93 0.64 3nosA1 ILE 228 HD13 0.17 -0.03 -0.15 -0.04 0.88 0.84 3nosA1 THR 229 H 0.16 0.71 0.12 -0.55 8.28 8.72 3nosA1 THR 229 HA -0.06 0.17 0.97 -0.75 4.39 4.72 3nosA1 THR 229 HB -0.00 0.00 0.08 -0.04 4.32 4.35 3nosA1 THR 229 HG23 -0.71 -0.02 -0.24 -0.04 1.22 0.21 3nosA1 VAL 230 H -0.28 0.49 0.18 -0.55 8.24 8.09 3nosA1 VAL 230 HA -0.18 0.22 0.88 -0.75 4.13 4.30 3nosA1 VAL 230 HB -0.30 -0.17 0.14 -0.04 2.12 1.74 3nosA1 VAL 230 HG13 -0.57 0.05 -0.10 -0.04 0.97 0.30 3nosA1 VAL 230 HG23 -0.25 0.01 -0.15 -0.04 0.95 0.52 3nosA1 PHE 231 H 0.03 0.54 0.23 -0.55 8.34 8.58 3nosA1 PHE 231 HA -0.30 0.12 0.41 -0.75 4.62 4.09 3nosA1 PHE 231 HB2 -0.12 0.15 0.08 -0.04 3.15 3.22 3nosA1 PHE 231 HB3 -0.62 0.02 0.12 -0.04 3.06 2.54 3nosA1 PHE 231 HD2 -0.22 0.08 -0.13 -0.04 7.28 6.96 3nosA1 PHE 231 HE2 -0.08 -0.03 -0.06 -0.04 7.38 7.16 3nosA1 PHE 231 HZ -0.01 -0.02 -0.11 -0.04 7.32 7.14 3nosA1 PRO 232 HA 0.04 -0.10 0.38 -0.51 4.44 4.26 3nosA1 PRO 232 HB2 0.18 0.04 0.07 -0.04 2.28 2.54 3nosA1 PRO 232 HB3 0.07 0.04 0.14 -0.04 2.02 2.22 3nosA1 PRO 232 HG2 -0.22 0.18 0.07 -0.04 2.03 2.01 3nosA1 PRO 232 HG3 -0.10 0.11 0.07 -0.04 2.03 2.06 3nosA1 PRO 232 HD2 -1.61 0.05 0.17 -0.04 3.68 2.24 3nosA1 PRO 232 HD3 -0.36 0.21 0.27 -0.04 3.65 3.72 3nosA1 GLN 233 H -0.03 -0.02 0.17 -0.55 8.47 8.04 3nosA1 GLN 233 HA -0.47 0.10 0.48 -0.75 4.36 3.72 3nosA1 GLN 233 HB2 -0.64 -0.00 0.18 -0.04 2.15 1.65 3nosA1 GLN 233 HB3 -0.88 -0.10 0.10 -0.04 2.02 1.11 3nosA1 GLN 233 HG2 -0.11 -0.10 0.07 -0.04 2.40 2.21 3nosA1 GLN 233 HG3 -0.16 0.14 -0.29 -0.04 2.39 2.05 3nosA1 GLN 233 HE21 -0.19 0.06 0.08 -0.04 6.97 6.88 3nosA1 GLN 233 HE22 -0.13 0.09 -0.02 -0.04 7.69 7.58 3nosA1 ARG 234 H -0.29 0.53 0.42 -0.55 8.46 8.57 3nosA1 ARG 234 HA -0.02 0.05 0.58 -0.75 4.34 4.20 3nosA1 ARG 234 HB2 -0.07 0.02 0.15 -0.04 1.90 1.96 3nosA1 ARG 234 HB3 -0.12 -0.11 0.24 -0.04 1.80 1.77 3nosA1 ARG 234 HG2 -0.05 -0.02 -0.20 -0.04 1.67 1.36 3nosA1 ARG 234 HG3 -0.03 0.04 0.02 -0.04 1.67 1.67 3nosA1 ARG 234 HD2 -0.05 -0.04 -0.01 -0.04 3.22 3.08 3nosA1 ARG 234 HD3 -0.03 -0.02 -0.04 -0.04 3.22 3.08 3nosA1 CYS 235 H -0.01 0.25 0.13 -0.55 8.50 8.33 3nosA1 CYS 235 HA -0.04 0.20 0.98 -0.75 4.58 4.97 3nosA1 CYS 235 HB2 0.01 0.03 -0.03 -0.04 2.97 2.94 3nosA1 CYS 235 HB3 0.00 0.10 -0.19 -0.04 2.97 2.85 3nosA1 PRO 236 HA -0.01 -0.08 0.57 -0.51 4.44 4.41 3nosA1 PRO 236 HB2 0.00 0.03 0.10 -0.04 2.28 2.37 3nosA1 PRO 236 HB3 0.00 0.02 0.07 -0.04 2.02 2.07 3nosA1 PRO 236 HG2 0.00 0.10 -0.01 -0.04 2.03 2.08 3nosA1 PRO 236 HG3 -0.00 0.02 0.08 -0.04 2.03 2.09 3nosA1 PRO 236 HD2 -0.02 0.09 0.20 -0.04 3.68 3.92 3nosA1 PRO 236 HD3 -0.03 0.18 0.06 -0.04 3.65 3.81 3nosA1 GLY 237 H -0.00 0.07 0.20 -0.55 8.43 8.15 3nosA1 GLY 237 HA2 0.00 -0.04 0.34 -0.51 4.01 3.80 3nosA1 GLY 237 HA3 0.00 0.02 0.37 -0.51 4.01 3.89 3nosA1 ARG 238 H -0.00 0.30 -0.01 -0.55 8.46 8.19 3nosA1 ARG 238 HA -0.00 -0.01 0.57 -0.75 4.34 4.15 3nosA1 ARG 238 HB2 0.01 0.13 -0.43 -0.04 1.90 1.57 3nosA1 ARG 238 HB3 0.01 -0.00 -0.09 -0.04 1.80 1.67 3nosA1 ARG 238 HG2 -0.01 -0.01 0.05 -0.04 1.67 1.66 3nosA1 ARG 238 HG3 0.01 -0.03 0.07 -0.04 1.67 1.68 3nosA1 ARG 238 HD2 0.04 -0.05 -0.01 -0.04 3.22 3.16 3nosA1 ARG 238 HD3 0.04 -0.03 -0.05 -0.04 3.22 3.13 3nosA1 GLY 239 H -0.02 0.08 0.09 -0.55 8.43 8.04 3nosA1 GLY 239 HA2 -0.01 0.08 0.49 -0.51 4.01 4.06 3nosA1 GLY 239 HA3 -0.02 -0.14 0.40 -0.51 4.01 3.74 3nosA1 ASP 240 H 0.01 0.08 0.13 -0.55 8.40 8.06 3nosA1 ASP 240 HA 0.06 0.23 0.74 -0.75 4.63 4.90 3nosA1 ASP 240 HB2 0.04 -0.03 -0.06 -0.04 2.71 2.62 3nosA1 ASP 240 HB3 0.08 0.14 0.00 -0.04 2.70 2.89 3nosA1 PHE 241 H 0.29 0.23 0.11 -0.55 8.34 8.41 3nosA1 PHE 241 HA 0.02 0.19 0.66 -0.75 4.62 4.74 3nosA1 PHE 241 HB2 0.06 0.06 0.13 -0.04 3.15 3.37 3nosA1 PHE 241 HB3 -0.04 -0.04 -0.06 -0.04 3.06 2.87 3nosA1 PHE 241 HD2 -0.05 0.05 -0.02 -0.04 7.28 7.21 3nosA1 PHE 241 HE2 0.03 -0.04 -0.15 -0.04 7.38 7.17 3nosA1 PHE 241 HZ 0.06 0.10 -0.34 -0.04 7.32 7.10 3nosA1 ARG 242 H 0.14 0.59 0.23 -0.55 8.46 8.87 3nosA1 ARG 242 HA 0.16 0.24 0.69 -0.75 4.34 4.67 3nosA1 ARG 242 HB2 0.32 -0.07 -0.12 -0.04 1.90 1.99 3nosA1 ARG 242 HB3 0.19 0.07 -0.15 -0.04 1.80 1.86 3nosA1 ARG 242 HG2 0.10 -0.10 -0.67 -0.04 1.67 0.96 3nosA1 ARG 242 HG3 0.05 -0.04 -0.17 -0.04 1.67 1.47 3nosA1 ARG 242 HD2 0.10 0.21 -0.08 -0.04 3.22 3.40 3nosA1 ARG 242 HD3 0.03 -0.10 -0.10 -0.04 3.22 3.01 3nosA1 ILE 243 H 0.15 0.40 0.15 -0.55 8.25 8.41 3nosA1 ILE 243 HA 0.17 0.03 0.92 -0.75 4.18 4.55 3nosA1 ILE 243 HB 0.09 0.36 0.25 -0.04 1.89 2.55 3nosA1 ILE 243 HG12 -0.01 -0.06 -0.04 -0.04 1.49 1.33 3nosA1 ILE 243 HG13 0.03 -0.07 -0.13 -0.04 1.21 1.01 3nosA1 ILE 243 HG23 0.07 -0.04 -0.08 -0.04 0.93 0.83 3nosA1 ILE 243 HD13 0.08 0.01 0.01 -0.04 0.88 0.93 3nosA1 TRP 244 H 0.51 0.60 0.26 -0.55 7.97 8.79 3nosA1 TRP 244 HA 0.24 0.09 0.56 -0.75 4.62 4.75 3nosA1 TRP 244 HB2 0.03 0.03 0.20 -0.04 3.23 3.44 3nosA1 TRP 244 HB3 0.16 -0.07 0.03 -0.04 3.23 3.30 3nosA1 TRP 244 HD1 0.08 -0.06 -0.37 -0.04 7.22 6.84 3nosA1 TRP 244 HE1 0.07 0.04 -0.15 -0.04 10.20 10.11 3nosA1 TRP 244 HE3 -0.17 -0.03 -0.06 -0.04 7.59 7.30 3nosA1 TRP 244 HZ2 0.13 0.08 -0.16 -0.04 7.44 7.44 3nosA1 TRP 244 HZ3 -0.03 0.01 -0.06 -0.04 7.13 7.01 3nosA1 TRP 244 HH2 0.22 0.02 -0.08 -0.04 7.19 7.31 3nosA1 ASN 245 H 0.20 -0.01 -0.08 -0.55 8.53 8.09 3nosA1 ASN 245 HA 0.11 -0.02 0.36 -0.75 4.76 4.45 3nosA1 ASN 245 HB2 0.02 0.04 -0.09 -0.04 2.88 2.82 3nosA1 ASN 245 HB3 -0.00 0.02 0.07 -0.04 2.79 2.83 3nosA1 ASN 245 HD21 -0.11 0.36 0.05 -0.04 7.03 7.29 3nosA1 ASN 245 HD22 -0.07 -0.07 -0.05 -0.04 7.74 7.51 3nosA1 SER 246 H 0.07 0.05 0.16 -0.55 8.46 8.19 3nosA1 SER 246 HA 0.07 0.18 0.54 -0.75 4.49 4.53 3nosA1 SER 246 HB2 0.09 -0.02 0.02 -0.04 3.95 4.00 3nosA1 SER 246 HB3 0.11 0.05 0.10 -0.04 3.93 4.15 3nosA1 GLN 247 H -0.00 0.13 0.00 -0.55 8.47 8.05 3nosA1 GLN 247 HA -0.10 0.31 0.75 -0.75 4.36 4.57 3nosA1 GLN 247 HB2 -0.04 -0.00 -0.09 -0.04 2.15 1.97 3nosA1 GLN 247 HB3 -0.10 -0.07 0.07 -0.04 2.02 1.88 3nosA1 GLN 247 HG2 -0.03 0.07 -0.10 -0.04 2.40 2.30 3nosA1 GLN 247 HG3 0.07 -0.07 -0.29 -0.04 2.39 2.05 3nosA1 GLN 247 HE21 0.30 -0.02 -0.05 -0.04 6.97 7.17 3nosA1 GLN 247 HE22 0.16 0.01 -0.08 -0.04 7.69 7.74 3nosA1 LEU 248 H -0.15 0.46 0.20 -0.55 8.37 8.34 3nosA1 LEU 248 HA -0.09 0.05 0.37 -0.75 4.35 3.93 3nosA1 LEU 248 HB2 -0.15 -0.01 0.07 -0.04 1.64 1.51 3nosA1 LEU 248 HB3 -0.10 -0.00 -0.04 -0.04 1.64 1.46 3nosA1 LEU 248 HG -0.17 0.07 -0.10 -0.04 1.64 1.40 3nosA1 LEU 248 HD13 -0.23 0.01 -0.11 -0.04 0.93 0.55 3nosA1 LEU 248 HD23 -0.05 -0.00 -0.09 -0.04 0.89 0.70 3nosA1 VAL 249 H -0.32 0.11 -0.09 -0.55 8.24 7.39 3nosA1 VAL 249 HA -0.29 0.23 0.90 -0.75 4.13 4.21 3nosA1 VAL 249 HB -0.29 0.06 -0.02 -0.04 2.12 1.83 3nosA1 VAL 249 HG13 -0.49 -0.02 0.06 -0.04 0.97 0.48 3nosA1 VAL 249 HG23 -0.87 -0.02 -0.16 -0.04 0.95 -0.14 3nosA1 ARG 250 H -0.28 0.32 0.12 -0.55 8.46 8.07 3nosA1 ARG 250 HA -0.29 0.12 0.65 -0.75 4.34 4.05 3nosA1 ARG 250 HB2 -0.10 0.01 -0.07 -0.04 1.90 1.70 3nosA1 ARG 250 HB3 -0.02 0.05 -0.05 -0.04 1.80 1.74 3nosA1 ARG 250 HG2 -0.13 0.07 -0.65 -0.04 1.67 0.91 3nosA1 ARG 250 HG3 -0.04 -0.04 -0.11 -0.04 1.67 1.43 3nosA1 ARG 250 HD2 0.06 -0.09 -0.06 -0.04 3.22 3.08 3nosA1 ARG 250 HD3 0.07 0.01 -0.03 -0.04 3.22 3.22 3nosA1 TYR 251 H -0.02 0.13 0.08 -0.55 8.29 7.93 3nosA1 TYR 251 HA 0.01 0.23 0.43 -0.75 4.56 4.49 3nosA1 TYR 251 HB2 0.18 -0.05 0.11 -0.04 3.06 3.25 3nosA1 TYR 251 HB3 0.13 0.12 -0.00 -0.04 2.98 3.18 3nosA1 TYR 251 HD2 -0.03 0.03 -0.37 -0.04 7.15 6.74 3nosA1 TYR 251 HE2 -0.37 0.06 -0.10 -0.04 6.85 6.39 3nosA1 ALA 252 H 0.12 0.59 0.22 -0.55 8.40 8.79 3nosA1 ALA 252 HA -0.08 0.04 0.39 -0.75 4.34 3.94 3nosA1 ALA 252 HB3 -0.17 -0.01 0.03 -0.04 1.41 1.22 3nosA1 GLY 253 H -0.17 0.23 -0.00 -0.55 8.43 7.94 3nosA1 GLY 253 HA2 -0.18 0.10 0.63 -0.51 4.01 4.05 3nosA1 GLY 253 HA3 -0.09 0.14 0.07 -0.51 4.01 3.62 3nosA1 TYR 254 H -0.16 0.90 0.06 -0.55 8.29 8.54 3nosA1 TYR 254 HA 0.04 0.12 0.85 -0.75 4.56 4.82 3nosA1 TYR 254 HB2 0.01 -0.04 0.15 -0.04 3.06 3.15 3nosA1 TYR 254 HB3 0.01 0.02 -0.05 -0.04 2.98 2.92 3nosA1 TYR 254 HD2 0.05 0.11 -0.07 -0.04 7.15 7.21 3nosA1 TYR 254 HE2 0.13 0.09 -0.01 -0.04 6.85 7.02 3nosA1 ARG 255 H 0.10 0.18 0.11 -0.55 8.46 8.29 3nosA1 ARG 255 HA 0.04 0.13 0.53 -0.75 4.34 4.29 3nosA1 ARG 255 HB2 0.03 -0.04 0.12 -0.04 1.90 1.97 3nosA1 ARG 255 HB3 0.03 -0.01 0.06 -0.04 1.80 1.84 3nosA1 ARG 255 HG2 0.01 0.06 -0.05 -0.04 1.67 1.65 3nosA1 ARG 255 HG3 0.01 0.07 -0.05 -0.04 1.67 1.65 3nosA1 ARG 255 HD2 -0.01 0.02 -0.03 -0.04 3.22 3.17 3nosA1 ARG 255 HD3 0.00 -0.05 -0.03 -0.04 3.22 3.10 3nosA1 GLN 256 H 0.03 0.77 0.24 -0.55 8.47 8.96 3nosA1 GLN 256 HA 0.02 0.10 0.55 -0.75 4.36 4.27 3nosA1 GLN 256 HB2 0.01 -0.11 -0.13 -0.04 2.15 1.88 3nosA1 GLN 256 HB3 0.01 -0.12 0.03 -0.04 2.02 1.90 3nosA1 GLN 256 HG2 0.04 0.10 -0.29 -0.04 2.40 2.21 3nosA1 GLN 256 HG3 0.02 -0.03 -0.21 -0.04 2.39 2.13 3nosA1 GLN 256 HE21 0.07 -0.03 -0.10 -0.04 6.97 6.86 3nosA1 GLN 256 HE22 0.11 0.31 -0.03 -0.04 7.69 8.04 3nosA1 GLN 257 H 0.00 0.14 0.13 -0.55 8.47 8.20 3nosA1 GLN 257 HA 0.00 0.14 0.38 -0.75 4.36 4.13 3nosA1 GLN 257 HB2 -0.01 0.03 0.15 -0.04 2.15 2.28 3nosA1 GLN 257 HB3 -0.00 -0.05 0.13 -0.04 2.02 2.05 3nosA1 GLN 257 HG2 -0.00 0.01 -0.08 -0.04 2.40 2.29 3nosA1 GLN 257 HG3 -0.00 0.03 0.06 -0.04 2.39 2.43 3nosA1 GLN 257 HE21 -0.01 -0.00 0.00 -0.04 6.97 6.92 3nosA1 GLN 257 HE22 -0.01 0.02 0.01 -0.04 7.69 7.67 3nosA1 ASP 258 H 0.00 0.03 -0.15 -0.55 8.40 7.74 3nosA1 ASP 258 HA 0.00 0.16 0.42 -0.75 4.63 4.46 3nosA1 ASP 258 HB2 0.00 0.05 0.17 -0.04 2.71 2.90 3nosA1 ASP 258 HB3 0.00 0.01 0.08 -0.04 2.70 2.74 3nosA1 GLY 259 H 0.01 0.44 -0.85 -0.55 8.43 7.48 3nosA1 GLY 259 HA2 0.00 0.05 0.30 -0.51 4.01 3.86 3nosA1 GLY 259 HA3 0.00 0.06 0.45 -0.51 4.01 4.01 3nosA1 SER 260 H 0.01 -0.08 -0.65 -0.55 8.46 7.20 3nosA1 SER 260 HA 0.01 0.17 0.52 -0.75 4.49 4.43 3nosA1 SER 260 HB2 0.01 0.04 0.08 -0.04 3.95 4.04 3nosA1 SER 260 HB3 0.01 0.04 0.00 -0.04 3.93 3.95 3nosA1 VAL 261 H -0.00 0.27 0.09 -0.55 8.24 8.05 3nosA1 VAL 261 HA 0.02 0.19 0.80 -0.75 4.13 4.38 3nosA1 VAL 261 HB -0.04 0.05 -0.02 -0.04 2.12 2.07 3nosA1 VAL 261 HG13 -0.05 -0.03 -0.67 -0.04 0.97 0.18 3nosA1 VAL 261 HG23 -0.02 0.00 -0.27 -0.04 0.95 0.62 3nosA1 ARG 262 H 0.08 0.77 0.15 -0.55 8.46 8.90 3nosA1 ARG 262 HA 0.02 0.12 0.76 -0.75 4.34 4.48 3nosA1 ARG 262 HB2 0.08 -0.05 0.00 -0.04 1.90 1.89 3nosA1 ARG 262 HB3 0.24 -0.05 0.12 -0.04 1.80 2.07 3nosA1 ARG 262 HG2 0.19 0.10 -0.46 -0.04 1.67 1.47 3nosA1 ARG 262 HG3 0.06 0.00 -0.08 -0.04 1.67 1.61 3nosA1 ARG 262 HD2 0.04 -0.05 -0.07 -0.04 3.22 3.10 3nosA1 ARG 262 HD3 0.05 -0.06 -0.15 -0.04 3.22 3.01 3nosA1 GLY 263 H -0.08 0.24 0.18 -0.55 8.43 8.22 3nosA1 GLY 263 HA2 -0.10 0.20 0.46 -0.51 4.01 4.06 3nosA1 GLY 263 HA3 -0.13 0.27 1.02 -0.51 4.01 4.65 3nosA1 ASP 264 H -0.06 0.60 0.08 -0.55 8.40 8.47 3nosA1 ASP 264 HA -0.44 0.26 0.78 -0.75 4.63 4.48 3nosA1 ASP 264 HB2 0.39 0.03 0.03 -0.04 2.71 3.11 3nosA1 ASP 264 HB3 0.15 0.13 0.06 -0.04 2.70 2.99 3nosA1 PRO 265 HA -0.05 0.01 0.14 -0.51 4.44 4.03 3nosA1 PRO 265 HB2 -0.01 0.24 0.08 -0.04 2.28 2.54 3nosA1 PRO 265 HB3 -0.05 -0.03 0.05 -0.04 2.02 1.95 3nosA1 PRO 265 HG2 -0.04 0.20 -0.17 -0.04 2.03 1.98 3nosA1 PRO 265 HG3 -0.10 0.02 -0.04 -0.04 2.03 1.87 3nosA1 PRO 265 HD2 -0.07 0.02 0.23 -0.04 3.68 3.81 3nosA1 PRO 265 HD3 -0.34 0.30 0.19 -0.04 3.65 3.76 3nosA1 ALA 266 H 0.03 0.16 -0.21 -0.55 8.40 7.83 3nosA1 ALA 266 HA 0.05 0.09 0.45 -0.75 4.34 4.18 3nosA1 ALA 266 HB3 0.11 0.01 0.07 -0.04 1.41 1.56 3nosA1 ASN 267 H 0.03 0.56 -0.53 -0.55 8.53 8.05 3nosA1 ASN 267 HA 0.04 0.13 0.89 -0.75 4.76 5.07 3nosA1 ASN 267 HB2 0.02 0.23 0.05 -0.04 2.88 3.14 3nosA1 ASN 267 HB3 0.00 -0.13 0.13 -0.04 2.79 2.75 3nosA1 ASN 267 HD21 0.19 -0.13 0.01 -0.04 7.03 7.06 3nosA1 ASN 267 HD22 0.14 0.65 0.12 -0.04 7.74 8.61 3nosA1 VAL 268 H 0.01 0.48 -0.18 -0.55 8.24 8.00 3nosA1 VAL 268 HA -0.01 0.27 0.51 -0.75 4.13 4.15 3nosA1 VAL 268 HB 0.00 0.03 0.14 -0.04 2.12 2.25 3nosA1 VAL 268 HG13 0.01 -0.01 -0.08 -0.04 0.97 0.86 3nosA1 VAL 268 HG23 -0.02 0.03 -0.04 -0.04 0.95 0.89 3nosA1 GLU 269 H 0.01 0.18 -0.09 -0.55 8.60 8.15 3nosA1 GLU 269 HA -0.04 0.10 0.39 -0.75 4.29 3.99 3nosA1 GLU 269 HB2 0.03 0.03 0.11 -0.04 2.09 2.23 3nosA1 GLU 269 HB3 0.02 -0.01 0.09 -0.04 1.99 2.04 3nosA1 GLU 269 HG2 -0.27 0.01 -0.14 -0.04 2.34 1.90 3nosA1 GLU 269 HG3 -0.04 0.01 0.02 -0.04 2.34 2.29 3nosA1 ILE 270 H -0.03 0.13 -0.12 -0.55 8.25 7.67 3nosA1 ILE 270 HA -0.21 0.08 0.37 -0.75 4.18 3.66 3nosA1 ILE 270 HB -0.00 0.05 0.08 -0.04 1.89 1.97 3nosA1 ILE 270 HG12 -0.01 -0.04 -0.03 -0.04 1.49 1.37 3nosA1 ILE 270 HG13 -0.08 0.02 -0.15 -0.04 1.21 0.96 3nosA1 ILE 270 HG23 -0.01 -0.01 0.05 -0.04 0.93 0.93 3nosA1 ILE 270 HD13 0.03 0.03 -0.12 -0.04 0.88 0.78 3nosA1 THR 271 H -0.03 0.49 -0.27 -0.55 8.28 7.93 3nosA1 THR 271 HA -0.01 -0.01 0.29 -0.75 4.39 3.91 3nosA1 THR 271 HB 0.03 0.27 0.29 -0.04 4.32 4.87 3nosA1 THR 271 HG23 0.25 -0.01 -0.19 -0.04 1.22 1.24 3nosA1 GLU 272 H 0.02 0.61 -0.04 -0.55 8.60 8.63 3nosA1 GLU 272 HA 0.11 -0.00 0.58 -0.75 4.29 4.22 3nosA1 GLU 272 HB2 -0.00 0.11 0.20 -0.04 2.09 2.36 3nosA1 GLU 272 HB3 0.02 -0.05 0.09 -0.04 1.99 2.02 3nosA1 GLU 272 HG2 0.06 -0.05 0.09 -0.04 2.34 2.40 3nosA1 GLU 272 HG3 0.06 0.06 0.14 -0.04 2.34 2.57 3nosA1 LEU 273 H -0.06 0.44 -0.28 -0.55 8.37 7.93 3nosA1 LEU 273 HA 0.03 0.04 0.44 -0.75 4.35 4.10 3nosA1 LEU 273 HB2 -0.17 0.10 0.17 -0.04 1.64 1.70 3nosA1 LEU 273 HB3 -0.03 -0.03 -0.05 -0.04 1.64 1.48 3nosA1 LEU 273 HG -0.33 0.04 -0.02 -0.04 1.64 1.29 3nosA1 LEU 273 HD13 -1.31 -0.03 -0.09 -0.04 0.93 -0.54 3nosA1 LEU 273 HD23 -0.00 -0.00 -0.01 -0.04 0.89 0.83 3nosA1 CYS 274 H 0.01 0.55 -0.09 -0.55 8.50 8.42 3nosA1 CYS 274 HA -0.02 0.03 0.33 -0.75 4.58 4.17 3nosA1 CYS 274 HB2 0.00 0.14 0.17 -0.04 2.97 3.24 3nosA1 CYS 274 HB3 -0.22 -0.07 -0.05 -0.04 2.97 2.59 3nosA1 ILE 275 H 0.29 0.54 -0.06 -0.55 8.25 8.47 3nosA1 ILE 275 HA 0.28 0.25 0.48 -0.75 4.18 4.43 3nosA1 ILE 275 HB 0.15 0.07 0.22 -0.04 1.89 2.29 3nosA1 ILE 275 HG12 0.16 0.04 0.06 -0.04 1.49 1.71 3nosA1 ILE 275 HG13 0.46 0.20 0.11 -0.04 1.21 1.94 3nosA1 ILE 275 HG23 0.04 -0.00 -0.11 -0.04 0.93 0.82 3nosA1 ILE 275 HD13 0.12 -0.05 0.01 -0.04 0.88 0.93 3nosA1 GLN 276 H 0.10 0.55 -0.19 -0.55 8.47 8.39 3nosA1 GLN 276 HA 0.01 -0.03 0.36 -0.75 4.36 3.95 3nosA1 GLN 276 HB2 0.04 0.12 0.19 -0.04 2.15 2.45 3nosA1 GLN 276 HB3 0.09 0.11 0.09 -0.04 2.02 2.26 3nosA1 GLN 276 HG2 -0.08 -0.01 0.15 -0.04 2.40 2.41 3nosA1 GLN 276 HG3 -0.01 -0.06 0.07 -0.04 2.39 2.34 3nosA1 GLN 276 HE21 0.05 -0.03 -0.01 -0.04 6.97 6.93 3nosA1 GLN 276 HE22 0.02 -0.00 -0.01 -0.04 7.69 7.65 3nosA1 HIS 277 H 0.17 0.31 -0.64 -0.55 8.41 7.70 3nosA1 HIS 277 HA -0.04 0.16 0.94 -0.75 4.63 4.93 3nosA1 HIS 277 HB2 -0.08 0.09 0.10 -0.04 3.26 3.33 3nosA1 HIS 277 HB3 -0.11 -0.10 0.14 -0.04 3.20 3.09 3nosA1 HIS 277 HD2 -0.17 0.07 0.05 -0.04 6.97 6.87 3nosA1 HIS 277 HE1 0.00 -0.06 -0.04 -0.04 7.75 7.62 3nosA1 GLY 278 H 0.06 0.55 -0.23 -0.55 8.43 8.26 3nosA1 GLY 278 HA2 0.01 -0.03 0.26 -0.51 4.01 3.75 3nosA1 GLY 278 HA3 0.02 0.12 0.85 -0.51 4.01 4.50 3nosA1 TRP 279 H 0.26 0.49 0.07 -0.55 7.97 8.23 3nosA1 TRP 279 HA -0.03 0.02 0.51 -0.75 4.62 4.37 3nosA1 TRP 279 HB2 -0.02 0.01 -0.12 -0.04 3.23 3.06 3nosA1 TRP 279 HB3 0.01 -0.08 -0.52 -0.04 3.23 2.59 3nosA1 TRP 279 HD1 -0.01 -0.03 -0.04 -0.04 7.22 7.10 3nosA1 TRP 279 HE1 0.03 -0.00 -0.07 -0.04 10.20 10.12 3nosA1 TRP 279 HE3 0.05 -0.00 -0.15 -0.04 7.59 7.45 3nosA1 TRP 279 HZ2 0.10 0.05 -0.09 -0.04 7.44 7.45 3nosA1 TRP 279 HZ3 0.15 -0.02 -0.01 -0.04 7.13 7.21 3nosA1 TRP 279 HH2 0.21 -0.09 -0.05 -0.04 7.19 7.22 3nosA1 THR 280 H -0.29 0.14 0.14 -0.55 8.28 7.73 3nosA1 THR 280 HA -0.35 0.17 0.81 -0.75 4.39 4.27 3nosA1 THR 280 HB -0.24 -0.05 0.21 -0.04 4.32 4.19 3nosA1 THR 280 HG23 -0.22 0.02 -0.04 -0.04 1.22 0.94 3nosA1 PRO 281 HA -2.12 0.06 0.30 -0.51 4.44 2.18 3nosA1 PRO 281 HB2 -0.40 -0.13 0.04 -0.04 2.28 1.74 3nosA1 PRO 281 HB3 -0.35 0.06 0.06 -0.04 2.02 1.75 3nosA1 PRO 281 HG2 -0.33 -0.01 -0.02 -0.04 2.03 1.63 3nosA1 PRO 281 HG3 -0.21 0.05 0.05 -0.04 2.03 1.88 3nosA1 PRO 281 HD2 -0.34 0.08 0.27 -0.04 3.68 3.65 3nosA1 PRO 281 HD3 -0.39 0.36 0.17 -0.04 3.65 3.75 3nosA1 GLY 282 H -0.13 0.05 0.09 -0.55 8.43 7.88 3nosA1 GLY 282 HA2 -0.19 0.32 0.95 -0.51 4.01 4.58 3nosA1 GLY 282 HA3 -0.02 0.03 0.27 -0.51 4.01 3.79 3nosA1 ASN 283 H -0.82 0.09 -0.00 -0.55 8.53 7.25 3nosA1 ASN 283 HA -0.70 0.03 0.28 -0.75 4.76 3.62 3nosA1 ASN 283 HB2 -0.15 -0.01 0.14 -0.04 2.88 2.83 3nosA1 ASN 283 HB3 -0.27 -0.02 0.01 -0.04 2.79 2.47 3nosA1 ASN 283 HD21 -0.04 -0.01 -0.04 -0.04 7.03 6.90 3nosA1 ASN 283 HD22 -0.04 -0.04 0.12 -0.04 7.74 7.74 3nosA1 GLY 284 H 0.31 -0.04 -0.39 -0.55 8.43 7.77 3nosA1 GLY 284 HA2 0.10 0.24 0.88 -0.51 4.01 4.72 3nosA1 GLY 284 HA3 0.15 0.00 0.24 -0.51 4.01 3.89 3nosA1 ARG 285 H 0.08 0.19 0.12 -0.55 8.46 8.29 3nosA1 ARG 285 HA -0.04 0.15 0.63 -0.75 4.34 4.33 3nosA1 ARG 285 HB2 -0.12 0.04 0.09 -0.04 1.90 1.87 3nosA1 ARG 285 HB3 -0.60 0.05 0.04 -0.04 1.80 1.25 3nosA1 ARG 285 HG2 -0.02 -0.06 0.02 -0.04 1.67 1.57 3nosA1 ARG 285 HG3 0.02 -0.01 -0.00 -0.04 1.67 1.64 3nosA1 ARG 285 HD2 0.00 0.02 0.06 -0.04 3.22 3.26 3nosA1 ARG 285 HD3 0.04 -0.00 0.04 -0.04 3.22 3.25 3nosA1 PHE 286 H 0.09 0.05 -0.12 -0.55 8.34 7.81 3nosA1 PHE 286 HA -0.60 0.19 0.70 -0.75 4.62 4.16 3nosA1 PHE 286 HB2 -0.23 0.01 0.07 -0.04 3.15 2.96 3nosA1 PHE 286 HB3 -0.95 0.00 0.06 -0.04 3.06 2.12 3nosA1 PHE 286 HD2 -0.59 -0.05 -0.02 -0.04 7.28 6.58 3nosA1 PHE 286 HE2 -0.20 0.11 0.06 -0.04 7.38 7.30 3nosA1 PHE 286 HZ -0.13 -0.03 0.06 -0.04 7.32 7.18 3nosA1 ASP 287 H 0.14 0.21 -0.28 -0.55 8.40 7.91 3nosA1 ASP 287 HA 0.23 0.15 0.58 -0.75 4.63 4.84 3nosA1 ASP 287 HB2 0.34 -0.05 0.04 -0.04 2.71 3.00 3nosA1 ASP 287 HB3 0.41 0.13 -0.10 -0.04 2.70 3.11 3nosA1 VAL 288 H 0.22 0.17 0.14 -0.55 8.24 8.23 3nosA1 VAL 288 HA 0.10 0.10 0.36 -0.75 4.13 3.95 3nosA1 VAL 288 HB 0.09 -0.02 0.13 -0.04 2.12 2.29 3nosA1 VAL 288 HG13 -0.06 0.03 -0.04 -0.04 0.97 0.86 3nosA1 VAL 288 HG23 0.15 0.01 -0.02 -0.04 0.95 1.04 3nosA1 LEU 289 H -0.09 0.63 0.38 -0.55 8.37 8.74 3nosA1 LEU 289 HA -0.49 0.03 0.52 -0.75 4.35 3.66 3nosA1 LEU 289 HB2 -0.18 -0.05 0.07 -0.04 1.64 1.44 3nosA1 LEU 289 HB3 -0.32 0.17 -0.04 -0.04 1.64 1.41 3nosA1 LEU 289 HG -0.12 -0.01 -0.18 -0.04 1.64 1.30 3nosA1 LEU 289 HD13 -0.11 -0.02 -0.15 -0.04 0.93 0.61 3nosA1 LEU 289 HD23 -0.50 -0.01 0.00 -0.04 0.89 0.34 3nosA1 PRO 290 HA -0.18 0.08 0.81 -0.51 4.44 4.63 3nosA1 PRO 290 HB2 -0.28 0.03 -0.10 -0.04 2.28 1.89 3nosA1 PRO 290 HB3 -0.35 -0.02 -0.02 -0.04 2.02 1.59 3nosA1 PRO 290 HG2 -0.64 0.01 -0.07 -0.04 2.03 1.28 3nosA1 PRO 290 HG3 -1.41 0.02 -0.05 -0.04 2.03 0.55 3nosA1 PRO 290 HD2 -1.40 0.01 0.17 -0.04 3.68 2.42 3nosA1 PRO 290 HD3 -1.79 0.15 0.10 -0.04 3.65 2.07 3nosA1 LEU 291 H -0.06 0.68 0.38 -0.55 8.37 8.82 3nosA1 LEU 291 HA -0.05 0.08 0.65 -0.75 4.35 4.29 3nosA1 LEU 291 HB2 0.10 -0.04 0.13 -0.04 1.64 1.80 3nosA1 LEU 291 HB3 0.06 -0.03 -0.03 -0.04 1.64 1.60 3nosA1 LEU 291 HG 0.06 0.02 0.07 -0.04 1.64 1.74 3nosA1 LEU 291 HD13 0.21 -0.02 -0.04 -0.04 0.93 1.04 3nosA1 LEU 291 HD23 -0.01 0.04 0.01 -0.04 0.89 0.89 3nosA1 LEU 292 H -0.00 0.12 0.09 -0.55 8.37 8.03 3nosA1 LEU 292 HA -0.20 0.29 0.68 -0.75 4.35 4.37 3nosA1 LEU 292 HB2 -0.12 0.03 -0.04 -0.04 1.64 1.47 3nosA1 LEU 292 HB3 -0.00 -0.13 0.19 -0.04 1.64 1.65 3nosA1 LEU 292 HG -0.99 -0.01 -0.13 -0.04 1.64 0.47 3nosA1 LEU 292 HD13 -0.48 0.04 -0.29 -0.04 0.93 0.17 3nosA1 LEU 292 HD23 -0.26 0.01 -0.18 -0.04 0.89 0.42 3nosA1 LEU 293 H 0.02 0.63 0.17 -0.55 8.37 8.64 3nosA1 LEU 293 HA 0.03 0.18 1.07 -0.75 4.35 4.87 3nosA1 LEU 293 HB2 0.18 -0.02 0.06 -0.04 1.64 1.82 3nosA1 LEU 293 HB3 0.01 0.01 -0.01 -0.04 1.64 1.60 3nosA1 LEU 293 HG 0.11 -0.06 -0.24 -0.04 1.64 1.41 3nosA1 LEU 293 HD13 -0.14 -0.01 -0.14 -0.04 0.93 0.61 3nosA1 LEU 293 HD23 0.01 0.02 -0.07 -0.04 0.89 0.81 3nosA1 GLN 294 H 0.05 0.71 0.37 -0.55 8.47 9.05 3nosA1 GLN 294 HA -0.08 0.16 1.03 -0.75 4.36 4.71 3nosA1 GLN 294 HB2 -0.13 -0.04 -0.16 -0.04 2.15 1.78 3nosA1 GLN 294 HB3 0.25 0.03 0.09 -0.04 2.02 2.35 3nosA1 GLN 294 HG2 0.03 0.04 -0.44 -0.04 2.40 1.99 3nosA1 GLN 294 HG3 0.02 0.28 -0.07 -0.04 2.39 2.58 3nosA1 GLN 294 HE21 0.20 -0.03 -0.12 -0.04 6.97 6.97 3nosA1 GLN 294 HE22 0.14 0.12 -0.26 -0.04 7.69 7.64 3nosA1 ALA 295 H -0.09 0.21 0.12 -0.55 8.40 8.09 3nosA1 ALA 295 HA -0.63 0.17 0.77 -0.75 4.34 3.89 3nosA1 ALA 295 HB3 -0.19 -0.01 -0.06 -0.04 1.41 1.10 3nosA1 PRO 296 HA -0.14 0.01 0.00 -0.51 4.44 3.81 3nosA1 PRO 296 HB2 -0.14 -0.03 0.08 -0.04 2.28 2.14 3nosA1 PRO 296 HB3 -0.10 0.11 0.02 -0.04 2.02 2.00 3nosA1 PRO 296 HG2 -0.25 0.04 -0.02 -0.04 2.03 1.76 3nosA1 PRO 296 HG3 -0.37 0.10 -0.28 -0.04 2.03 1.45 3nosA1 PRO 296 HD2 -0.62 0.09 0.05 -0.04 3.68 3.16 3nosA1 PRO 296 HD3 -1.95 0.06 0.04 -0.04 3.65 1.76 3nosA1 ASP 297 H -0.04 0.09 0.18 -0.55 8.40 8.08 3nosA1 ASP 297 HA -0.00 -0.01 0.34 -0.75 4.63 4.20 3nosA1 ASP 297 HB2 -0.03 0.20 -0.08 -0.04 2.71 2.77 3nosA1 ASP 297 HB3 -0.01 -0.02 0.17 -0.04 2.70 2.80 3nosA1 GLU 298 H -0.04 0.51 -0.16 -0.55 8.60 8.36 3nosA1 GLU 298 HA -0.02 0.14 0.91 -0.75 4.29 4.57 3nosA1 GLU 298 HB2 -0.07 -0.08 0.06 -0.04 2.09 1.96 3nosA1 GLU 298 HB3 -0.04 0.08 0.08 -0.04 1.99 2.07 3nosA1 GLU 298 HG2 -0.06 0.28 -0.35 -0.04 2.34 2.17 3nosA1 GLU 298 HG3 -0.05 -0.19 -0.05 -0.04 2.34 2.01 3nosA1 PRO 299 HA -0.02 0.08 0.62 -0.51 4.44 4.62 3nosA1 PRO 299 HB2 -0.03 0.02 0.03 -0.04 2.28 2.25 3nosA1 PRO 299 HB3 0.02 0.05 0.13 -0.04 2.02 2.17 3nosA1 PRO 299 HG2 -0.01 -0.00 0.09 -0.04 2.03 2.07 3nosA1 PRO 299 HG3 0.02 0.03 0.08 -0.04 2.03 2.12 3nosA1 PRO 299 HD2 -0.02 0.04 0.24 -0.04 3.68 3.89 3nosA1 PRO 299 HD3 -0.00 0.17 0.17 -0.04 3.65 3.95 3nosA1 PRO 300 HA -0.33 0.22 0.58 -0.51 4.44 4.40 3nosA1 PRO 300 HB2 -1.11 -0.00 -0.10 -0.04 2.28 1.02 3nosA1 PRO 300 HB3 -1.15 -0.04 -0.22 -0.04 2.02 0.57 3nosA1 PRO 300 HG2 -2.67 0.00 -0.03 -0.04 2.03 -0.71 3nosA1 PRO 300 HG3 -1.01 0.06 -0.07 -0.04 2.03 0.96 3nosA1 PRO 300 HD2 -0.35 0.08 0.17 -0.04 3.68 3.54 3nosA1 PRO 300 HD3 -0.15 0.15 0.18 -0.04 3.65 3.79 3nosA1 GLU 301 H -0.17 0.59 0.34 -0.55 8.60 8.81 3nosA1 GLU 301 HA -0.21 0.22 0.94 -0.75 4.29 4.48 3nosA1 GLU 301 HB2 -0.04 -0.09 0.05 -0.04 2.09 1.97 3nosA1 GLU 301 HB3 -0.51 0.05 0.01 -0.04 1.99 1.50 3nosA1 GLU 301 HG2 -0.13 0.07 -0.04 -0.04 2.34 2.20 3nosA1 GLU 301 HG3 -0.06 0.09 -0.08 -0.04 2.34 2.25 3nosA1 LEU 302 H -0.30 0.17 0.16 -0.55 8.37 7.86 3nosA1 LEU 302 HA -0.20 0.35 0.80 -0.75 4.35 4.55 3nosA1 LEU 302 HB2 -0.17 -0.01 0.08 -0.04 1.64 1.50 3nosA1 LEU 302 HB3 -0.15 -0.04 -0.07 -0.04 1.64 1.34 3nosA1 LEU 302 HG -0.11 0.01 -0.10 -0.04 1.64 1.40 3nosA1 LEU 302 HD13 0.08 0.02 -0.24 -0.04 0.93 0.75 3nosA1 LEU 302 HD23 -0.16 -0.00 -0.14 -0.04 0.89 0.54 3nosA1 PHE 303 H -0.08 0.62 0.32 -0.55 8.34 8.64 3nosA1 PHE 303 HA -0.37 0.12 0.76 -0.75 4.62 4.37 3nosA1 PHE 303 HB2 -0.41 -0.04 0.06 -0.04 3.15 2.72 3nosA1 PHE 303 HB3 -1.61 0.02 -0.04 -0.04 3.06 1.39 3nosA1 PHE 303 HD2 -0.43 0.03 -0.11 -0.04 7.28 6.72 3nosA1 PHE 303 HE2 -0.07 -0.04 -0.10 -0.04 7.38 7.13 3nosA1 PHE 303 HZ -0.02 -0.18 -0.29 -0.04 7.32 6.79 3nosA1 LEU 304 H -0.14 0.18 0.10 -0.55 8.37 7.96 3nosA1 LEU 304 HA -0.03 0.10 0.82 -0.75 4.35 4.48 3nosA1 LEU 304 HB2 0.01 -0.04 0.10 -0.04 1.64 1.68 3nosA1 LEU 304 HB3 0.06 0.11 -0.10 -0.04 1.64 1.67 3nosA1 LEU 304 HG -0.01 -0.07 -0.17 -0.04 1.64 1.35 3nosA1 LEU 304 HD13 0.09 0.00 -0.03 -0.04 0.93 0.95 3nosA1 LEU 304 HD23 0.17 0.02 -0.04 -0.04 0.89 1.00 3nosA1 LEU 305 H 0.05 0.19 0.13 -0.55 8.37 8.20 3nosA1 LEU 305 HA 0.28 0.07 0.45 -0.75 4.35 4.39 3nosA1 LEU 305 HB2 0.04 0.01 0.09 -0.04 1.64 1.74 3nosA1 LEU 305 HB3 0.06 0.06 -0.14 -0.04 1.64 1.58 3nosA1 LEU 305 HG 0.01 -0.01 -0.08 -0.04 1.64 1.53 3nosA1 LEU 305 HD13 0.16 -0.01 -0.07 -0.04 0.93 0.97 3nosA1 LEU 305 HD23 0.03 0.02 0.04 -0.04 0.89 0.94 3nosA1 PRO 306 HA 0.08 0.15 0.65 -0.51 4.44 4.81 3nosA1 PRO 306 HB2 0.06 -0.09 0.13 -0.04 2.28 2.34 3nosA1 PRO 306 HB3 0.06 0.02 0.11 -0.04 2.02 2.17 3nosA1 PRO 306 HG2 0.12 0.02 0.09 -0.04 2.03 2.21 3nosA1 PRO 306 HG3 0.13 0.08 0.08 -0.04 2.03 2.27 3nosA1 PRO 306 HD2 0.17 0.03 0.23 -0.04 3.68 4.07 3nosA1 PRO 306 HD3 0.33 0.39 0.28 -0.04 3.65 4.61 3nosA1 PRO 307 HA 0.05 0.09 0.43 -0.51 4.44 4.50 3nosA1 PRO 307 HB2 0.04 -0.03 0.04 -0.04 2.28 2.29 3nosA1 PRO 307 HB3 0.05 0.06 0.06 -0.04 2.02 2.15 3nosA1 PRO 307 HG2 0.06 0.02 0.09 -0.04 2.03 2.15 3nosA1 PRO 307 HG3 0.07 0.08 0.10 -0.04 2.03 2.24 3nosA1 PRO 307 HD2 0.06 0.04 0.25 -0.04 3.68 3.98 3nosA1 PRO 307 HD3 0.07 0.36 0.29 -0.04 3.65 4.33 3nosA1 GLU 308 H 0.04 0.04 -0.39 -0.55 8.60 7.74 3nosA1 GLU 308 HA 0.02 0.09 0.29 -0.75 4.29 3.94 3nosA1 GLU 308 HB2 0.03 -0.05 -0.02 -0.04 2.09 2.00 3nosA1 GLU 308 HB3 0.02 0.04 -0.09 -0.04 1.99 1.92 3nosA1 GLU 308 HG2 0.02 0.00 -0.01 -0.04 2.34 2.31 3nosA1 GLU 308 HG3 0.02 0.04 -0.00 -0.04 2.34 2.35 3nosA1 LEU 309 H 0.03 0.39 -0.30 -0.55 8.37 7.94 3nosA1 LEU 309 HA 0.01 0.09 0.48 -0.75 4.35 4.18 3nosA1 LEU 309 HB2 0.02 0.11 -0.00 -0.04 1.64 1.73 3nosA1 LEU 309 HB3 0.00 -0.04 0.01 -0.04 1.64 1.58 3nosA1 LEU 309 HG 0.03 -0.04 0.04 -0.04 1.64 1.62 3nosA1 LEU 309 HD13 -0.04 0.01 0.04 -0.04 0.93 0.90 3nosA1 LEU 309 HD23 -0.00 -0.01 -0.11 -0.04 0.89 0.72 3nosA1 VAL 310 H 0.02 0.27 -0.34 -0.55 8.24 7.64 3nosA1 VAL 310 HA 0.01 0.06 0.70 -0.75 4.13 4.14 3nosA1 VAL 310 HB 0.03 0.06 0.13 -0.04 2.12 2.30 3nosA1 VAL 310 HG13 -0.02 -0.02 -0.15 -0.04 0.97 0.74 3nosA1 VAL 310 HG23 0.00 0.02 -0.14 -0.04 0.95 0.80 3nosA1 LEU 311 H 0.03 0.15 0.12 -0.55 8.37 8.12 3nosA1 LEU 311 HA 0.01 0.16 0.62 -0.75 4.35 4.38 3nosA1 LEU 311 HB2 0.01 0.05 0.01 -0.04 1.64 1.68 3nosA1 LEU 311 HB3 0.03 -0.11 0.12 -0.04 1.64 1.65 3nosA1 LEU 311 HG -0.03 -0.01 -0.24 -0.04 1.64 1.32 3nosA1 LEU 311 HD13 -0.02 0.01 0.02 -0.04 0.93 0.89 3nosA1 LEU 311 HD23 -0.01 0.00 -0.16 -0.04 0.89 0.68 3nosA1 GLU 312 H -0.00 0.28 0.20 -0.55 8.60 8.54 3nosA1 GLU 312 HA 0.04 0.07 0.95 -0.75 4.29 4.59 3nosA1 GLU 312 HB2 0.02 0.01 -0.07 -0.04 2.09 2.01 3nosA1 GLU 312 HB3 0.03 -0.00 -0.18 -0.04 1.99 1.80 3nosA1 GLU 312 HG2 0.13 -0.08 -0.25 -0.04 2.34 2.10 3nosA1 GLU 312 HG3 0.07 0.10 -0.53 -0.04 2.34 1.93 3nosA1 VAL 313 H -0.04 0.75 0.25 -0.55 8.24 8.65 3nosA1 VAL 313 HA -0.14 0.24 0.87 -0.75 4.13 4.34 3nosA1 VAL 313 HB -0.40 -0.09 0.04 -0.04 2.12 1.63 3nosA1 VAL 313 HG13 -0.25 0.03 -0.26 -0.04 0.97 0.45 3nosA1 VAL 313 HG23 -0.80 0.01 -0.24 -0.04 0.95 -0.12 3nosA1 PRO 314 HA -0.05 0.13 0.83 -0.51 4.44 4.84 3nosA1 PRO 314 HB2 -0.00 0.05 -0.04 -0.04 2.28 2.25 3nosA1 PRO 314 HB3 -0.03 0.00 0.05 -0.04 2.02 2.00 3nosA1 PRO 314 HG2 -0.02 0.01 0.06 -0.04 2.03 2.04 3nosA1 PRO 314 HG3 -0.02 0.03 0.04 -0.04 2.03 2.03 3nosA1 PRO 314 HD2 -0.07 0.13 0.26 -0.04 3.68 3.95 3nosA1 PRO 314 HD3 -0.05 0.16 0.04 -0.04 3.65 3.76 3nosA1 LEU 315 H 0.04 0.79 0.26 -0.55 8.37 8.91 3nosA1 LEU 315 HA 0.08 0.15 0.73 -0.75 4.35 4.56 3nosA1 LEU 315 HB2 0.24 -0.03 -0.10 -0.04 1.64 1.71 3nosA1 LEU 315 HB3 0.19 -0.04 -0.18 -0.04 1.64 1.57 3nosA1 LEU 315 HG 0.10 0.01 -0.40 -0.04 1.64 1.31 3nosA1 LEU 315 HD13 0.16 -0.02 -0.23 -0.04 0.93 0.80 3nosA1 LEU 315 HD23 0.19 0.01 -0.32 -0.04 0.89 0.74 3nosA1 GLU 316 H 0.05 0.37 0.19 -0.55 8.60 8.67 3nosA1 GLU 316 HA 0.17 0.01 0.52 -0.75 4.29 4.24 3nosA1 GLU 316 HB2 0.06 -0.05 0.04 -0.04 2.09 2.10 3nosA1 GLU 316 HB3 0.07 0.08 -0.29 -0.04 1.99 1.81 3nosA1 GLU 316 HG2 0.15 0.02 -0.15 -0.04 2.34 2.32 3nosA1 GLU 316 HG3 0.13 0.00 -0.55 -0.04 2.34 1.88 3nosA1 HIS 317 H -0.04 0.17 0.08 -0.55 8.41 8.07 3nosA1 HIS 317 HA -0.41 0.25 0.85 -0.75 4.63 4.56 3nosA1 HIS 317 HB2 -0.70 0.03 -0.02 -0.04 3.26 2.53 3nosA1 HIS 317 HB3 -0.37 0.03 0.05 -0.04 3.20 2.88 3nosA1 HIS 317 HD2 -0.45 0.19 0.05 -0.04 6.97 6.71 3nosA1 HIS 317 HE1 -0.13 0.07 0.04 -0.04 7.75 7.68 3nosA1 PRO 318 HA -0.52 0.16 0.38 -0.51 4.44 3.94 3nosA1 PRO 318 HB2 -0.28 0.04 -0.01 -0.04 2.28 1.99 3nosA1 PRO 318 HB3 -0.65 0.08 0.09 -0.04 2.02 1.49 3nosA1 PRO 318 HG2 -0.54 -0.09 0.10 -0.04 2.03 1.46 3nosA1 PRO 318 HG3 -0.48 0.07 0.06 -0.04 2.03 1.64 3nosA1 PRO 318 HD2 -1.80 0.05 0.17 -0.04 3.68 2.05 3nosA1 PRO 318 HD3 -0.92 0.23 0.11 -0.04 3.65 3.03 3nosA1 THR 319 H 0.27 -0.04 -0.15 -0.55 8.28 7.81 3nosA1 THR 319 HA -0.02 0.32 1.01 -0.75 4.39 4.95 3nosA1 THR 319 HB 0.02 0.02 -0.06 -0.04 4.32 4.25 3nosA1 THR 319 HG23 -0.01 0.01 -0.10 -0.04 1.22 1.08 3nosA1 LEU 320 H 0.08 0.00 -0.05 -0.55 8.37 7.86 3nosA1 LEU 320 HA -0.31 0.17 0.65 -0.75 4.35 4.10 3nosA1 LEU 320 HB2 -1.04 -0.04 0.17 -0.04 1.64 0.69 3nosA1 LEU 320 HB3 -1.67 -0.06 0.13 -0.04 1.64 -0.01 3nosA1 LEU 320 HG 0.03 0.10 0.00 -0.04 1.64 1.73 3nosA1 LEU 320 HD13 -0.15 0.02 -0.05 -0.04 0.93 0.71 3nosA1 LEU 320 HD23 -0.51 0.01 -0.00 -0.04 0.89 0.34 3nosA1 GLU 321 H -0.12 0.47 0.14 -0.55 8.60 8.53 3nosA1 GLU 321 HA -0.07 0.10 0.18 -0.75 4.29 3.74 3nosA1 GLU 321 HB2 0.07 -0.02 0.07 -0.04 2.09 2.18 3nosA1 GLU 321 HB3 0.04 0.01 0.07 -0.04 1.99 2.07 3nosA1 GLU 321 HG2 -0.00 0.18 0.15 -0.04 2.34 2.62 3nosA1 GLU 321 HG3 0.03 -0.01 0.06 -0.04 2.34 2.38 3nosA1 TRP 322 H -0.68 0.06 -0.55 -0.55 7.97 6.26 3nosA1 TRP 322 HA 0.04 0.15 0.59 -0.75 4.62 4.65 3nosA1 TRP 322 HB2 0.00 0.04 0.02 -0.04 3.23 3.25 3nosA1 TRP 322 HB3 0.02 0.02 0.01 -0.04 3.23 3.23 3nosA1 TRP 322 HD1 0.01 -0.01 -0.02 -0.04 7.22 7.16 3nosA1 TRP 322 HE1 -0.01 0.03 -0.02 -0.04 10.20 10.16 3nosA1 TRP 322 HE3 -0.06 0.01 -0.47 -0.04 7.59 7.03 3nosA1 TRP 322 HZ2 -0.00 0.00 -0.16 -0.04 7.44 7.23 3nosA1 TRP 322 HZ3 -0.16 -0.01 -0.08 -0.04 7.13 6.83 3nosA1 TRP 322 HH2 0.06 0.03 -0.04 -0.04 7.19 7.19 3nosA1 PHE 323 H -0.52 0.66 -0.08 -0.55 8.34 7.84 3nosA1 PHE 323 HA -0.08 0.07 0.37 -0.75 4.62 4.22 3nosA1 PHE 323 HB2 -0.72 0.05 0.14 -0.04 3.15 2.57 3nosA1 PHE 323 HB3 -0.20 -0.13 0.05 -0.04 3.06 2.74 3nosA1 PHE 323 HD2 -0.24 0.05 -0.29 -0.04 7.28 6.76 3nosA1 PHE 323 HE2 0.05 -0.01 -0.16 -0.04 7.38 7.22 3nosA1 PHE 323 HZ 0.05 -0.01 -0.07 -0.04 7.32 7.26 3nosA1 ALA 324 H 0.10 0.15 -0.14 -0.55 8.40 7.97 3nosA1 ALA 324 HA 0.15 0.35 0.48 -0.75 4.34 4.57 3nosA1 ALA 324 HB3 0.07 0.01 0.07 -0.04 1.41 1.52 3nosA1 ALA 325 H 0.12 0.13 -0.35 -0.55 8.40 7.75 3nosA1 ALA 325 HA 0.07 0.04 0.39 -0.75 4.34 4.08 3nosA1 ALA 325 HB3 0.12 0.04 0.09 -0.04 1.41 1.62 3nosA1 LEU 326 H 0.05 0.48 -0.64 -0.55 8.37 7.72 3nosA1 LEU 326 HA 0.05 0.07 0.65 -0.75 4.35 4.37 3nosA1 LEU 326 HB2 -0.15 0.33 0.16 -0.04 1.64 1.94 3nosA1 LEU 326 HB3 -0.03 -0.09 0.03 -0.04 1.64 1.51 3nosA1 LEU 326 HG 0.02 -0.02 0.02 -0.04 1.64 1.62 3nosA1 LEU 326 HD13 0.14 -0.03 -0.03 -0.04 0.93 0.96 3nosA1 LEU 326 HD23 -0.21 -0.03 -0.03 -0.04 0.89 0.57 3nosA1 GLY 327 H 0.06 0.59 -0.05 -0.55 8.43 8.48 3nosA1 GLY 327 HA2 0.04 0.05 0.32 -0.51 4.01 3.91 3nosA1 GLY 327 HA3 0.08 0.01 0.34 -0.51 4.01 3.93 3nosA1 LEU 328 H 0.05 0.09 -0.12 -0.55 8.37 7.85 3nosA1 LEU 328 HA -0.06 0.14 0.65 -0.75 4.35 4.33 3nosA1 LEU 328 HB2 0.14 -0.03 -0.01 -0.04 1.64 1.70 3nosA1 LEU 328 HB3 0.11 -0.01 -0.01 -0.04 1.64 1.69 3nosA1 LEU 328 HG 0.06 0.03 -0.20 -0.04 1.64 1.49 3nosA1 LEU 328 HD13 0.01 -0.02 -0.06 -0.04 0.93 0.82 3nosA1 LEU 328 HD23 0.28 0.02 -0.05 -0.04 0.89 1.10 3nosA1 ARG 329 H -0.71 0.33 0.23 -0.55 8.46 7.77 3nosA1 ARG 329 HA -0.05 0.14 0.73 -0.75 4.34 4.41 3nosA1 ARG 329 HB2 -0.15 0.07 -0.11 -0.04 1.90 1.67 3nosA1 ARG 329 HB3 -0.28 0.03 -0.26 -0.04 1.80 1.25 3nosA1 ARG 329 HG2 -1.51 0.00 -0.11 -0.04 1.67 0.01 3nosA1 ARG 329 HG3 -0.75 -0.04 -0.35 -0.04 1.67 0.49 3nosA1 ARG 329 HD2 -0.24 -0.01 -0.13 -0.04 3.22 2.80 3nosA1 ARG 329 HD3 -0.12 0.01 -0.21 -0.04 3.22 2.86 3nosA1 TRP 330 H 0.15 0.68 0.30 -0.55 7.97 8.55 3nosA1 TRP 330 HA 0.23 0.09 0.59 -0.75 4.62 4.77 3nosA1 TRP 330 HB2 -0.00 -0.03 -0.21 -0.04 3.23 2.94 3nosA1 TRP 330 HB3 0.12 0.05 -0.03 -0.04 3.23 3.32 3nosA1 TRP 330 HD1 -0.44 0.21 -0.04 -0.04 7.22 6.90 3nosA1 TRP 330 HE1 -0.52 -0.01 -0.05 -0.04 10.20 9.58 3nosA1 TRP 330 HE3 0.13 0.21 0.13 -0.04 7.59 8.01 3nosA1 TRP 330 HZ2 0.13 -0.01 0.02 -0.04 7.44 7.53 3nosA1 TRP 330 HZ3 0.19 0.04 0.02 -0.04 7.13 7.34 3nosA1 TRP 330 HH2 0.40 -0.02 0.04 -0.04 7.19 7.56 3nosA1 TYR 331 H -1.16 0.08 0.07 -0.55 8.29 6.73 3nosA1 TYR 331 HA -0.01 0.16 0.77 -0.75 4.56 4.72 3nosA1 TYR 331 HB2 -0.09 0.01 0.07 -0.04 3.06 3.00 3nosA1 TYR 331 HB3 -0.27 -0.00 -0.01 -0.04 2.98 2.66 3nosA1 TYR 331 HD2 -0.70 -0.03 -0.31 -0.04 7.15 6.06 3nosA1 TYR 331 HE2 -0.40 -0.10 -0.11 -0.04 6.85 6.20 3nosA1 ALA 332 H 0.20 0.67 0.27 -0.55 8.40 8.99 3nosA1 ALA 332 HA 0.45 0.11 0.57 -0.75 4.34 4.71 3nosA1 ALA 332 HB3 0.09 0.00 0.01 -0.04 1.41 1.48 3nosA1 LEU 333 H 0.26 0.07 -0.01 -0.55 8.37 8.14 3nosA1 LEU 333 HA 0.12 0.30 0.73 -0.75 4.35 4.75 3nosA1 LEU 333 HB2 0.09 0.02 0.03 -0.04 1.64 1.74 3nosA1 LEU 333 HB3 0.04 -0.08 0.12 -0.04 1.64 1.68 3nosA1 LEU 333 HG 0.03 -0.06 -0.42 -0.04 1.64 1.15 3nosA1 LEU 333 HD13 0.12 0.05 -0.17 -0.04 0.93 0.88 3nosA1 LEU 333 HD23 0.08 0.00 -0.08 -0.04 0.89 0.84 3nosA1 PRO 334 HA 0.11 0.06 0.69 -0.51 4.44 4.79 3nosA1 PRO 334 HB2 -0.26 -0.00 -0.01 -0.04 2.28 1.96 3nosA1 PRO 334 HB3 -1.01 0.01 -0.02 -0.04 2.02 0.96 3nosA1 PRO 334 HG2 -0.23 -0.11 -0.05 -0.04 2.03 1.60 3nosA1 PRO 334 HG3 -0.63 -0.04 -0.27 -0.04 2.03 1.04 3nosA1 PRO 334 HD2 -0.02 0.26 0.18 -0.04 3.68 4.06 3nosA1 PRO 334 HD3 -0.27 0.32 0.09 -0.04 3.65 3.75 3nosA1 ALA 335 H -0.09 0.16 0.08 -0.55 8.40 8.00 3nosA1 ALA 335 HA -0.24 0.43 1.12 -0.75 4.34 4.88 3nosA1 ALA 335 HB3 -0.18 -0.03 -0.10 -0.04 1.41 1.07 3nosA1 VAL 336 H -0.61 0.35 0.21 -0.55 8.24 7.63 3nosA1 VAL 336 HA -0.23 0.16 0.71 -0.75 4.13 4.02 3nosA1 VAL 336 HB -1.45 0.03 0.17 -0.04 2.12 0.82 3nosA1 VAL 336 HG13 -0.17 -0.00 -0.04 -0.04 0.97 0.71 3nosA1 VAL 336 HG23 -0.19 -0.00 -0.02 -0.04 0.95 0.71 3nosA1 SER 337 H -0.12 0.56 0.14 -0.55 8.46 8.50 3nosA1 SER 337 HA -0.08 0.16 0.94 -0.75 4.49 4.76 3nosA1 SER 337 HB2 0.01 -0.02 0.07 -0.04 3.95 3.96 3nosA1 SER 337 HB3 -0.09 -0.06 -0.27 -0.04 3.93 3.47 3nosA1 ASN 338 H -0.01 0.02 0.11 -0.55 8.53 8.10 3nosA1 ASN 338 HA 0.05 0.37 1.07 -0.75 4.76 5.50 3nosA1 ASN 338 HB2 0.04 0.01 0.16 -0.04 2.88 3.04 3nosA1 ASN 338 HB3 0.06 0.14 0.03 -0.04 2.79 2.98 3nosA1 ASN 338 HD21 0.13 -0.06 0.04 -0.04 7.03 7.11 3nosA1 ASN 338 HD22 0.10 0.01 0.04 -0.04 7.74 7.85 3nosA1 MET 339 H 0.07 -0.04 -0.10 -0.55 8.47 7.85 3nosA1 MET 339 HA 0.10 0.15 0.76 -0.75 4.52 4.78 3nosA1 MET 339 HB2 0.27 -0.04 -0.05 -0.04 2.15 2.28 3nosA1 MET 339 HB3 0.15 0.09 -0.03 -0.04 2.03 2.20 3nosA1 MET 339 HG2 0.09 0.01 -0.12 -0.04 2.63 2.57 3nosA1 MET 339 HG3 0.08 -0.11 -0.07 -0.04 2.56 2.42 3nosA1 MET 339 HE3 0.16 -0.01 -0.08 -0.04 2.10 2.13 3nosA1 LEU 340 H 0.08 0.64 0.24 -0.55 8.37 8.78 3nosA1 LEU 340 HA 0.12 0.29 0.70 -0.75 4.35 4.71 3nosA1 LEU 340 HB2 0.04 0.06 -0.13 -0.04 1.64 1.57 3nosA1 LEU 340 HB3 0.03 -0.04 -0.06 -0.04 1.64 1.53 3nosA1 LEU 340 HG 0.05 -0.02 -0.34 -0.04 1.64 1.29 3nosA1 LEU 340 HD13 -0.00 0.00 -0.15 -0.04 0.93 0.74 3nosA1 LEU 340 HD23 -0.01 -0.03 -0.38 -0.04 0.89 0.43 3nosA1 LEU 341 H 0.15 0.50 0.16 -0.55 8.37 8.62 3nosA1 LEU 341 HA -0.20 0.23 0.90 -0.75 4.35 4.53 3nosA1 LEU 341 HB2 -0.02 0.07 -0.03 -0.04 1.64 1.62 3nosA1 LEU 341 HB3 0.06 0.02 0.14 -0.04 1.64 1.82 3nosA1 LEU 341 HG -0.23 -0.09 -0.31 -0.04 1.64 0.98 3nosA1 LEU 341 HD13 -0.72 0.02 -0.15 -0.04 0.93 0.03 3nosA1 LEU 341 HD23 -0.32 -0.00 -0.10 -0.04 0.89 0.42 3nosA1 GLU 342 H -0.19 0.77 0.30 -0.55 8.60 8.93 3nosA1 GLU 342 HA -0.00 0.38 1.03 -0.75 4.29 4.94 3nosA1 GLU 342 HB2 -0.04 0.02 -0.14 -0.04 2.09 1.88 3nosA1 GLU 342 HB3 -0.08 0.01 0.09 -0.04 1.99 1.97 3nosA1 GLU 342 HG2 -0.04 0.10 -0.19 -0.04 2.34 2.17 3nosA1 GLU 342 HG3 -0.03 0.03 -0.16 -0.04 2.34 2.13 3nosA1 ILE 343 H -0.01 0.64 0.12 -0.55 8.25 8.46 3nosA1 ILE 343 HA -0.30 0.12 0.86 -0.75 4.18 4.10 3nosA1 ILE 343 HB -0.08 0.00 0.01 -0.04 1.89 1.78 3nosA1 ILE 343 HG12 -0.31 0.12 -0.25 -0.04 1.49 1.01 3nosA1 ILE 343 HG13 -0.20 0.00 -0.45 -0.04 1.21 0.52 3nosA1 ILE 343 HG23 -1.03 -0.00 -0.13 -0.04 0.93 -0.27 3nosA1 ILE 343 HD13 -0.34 -0.02 -0.15 -0.04 0.88 0.34 3nosA1 GLY 344 H -0.21 0.21 0.04 -0.55 8.43 7.93 3nosA1 GLY 344 HA2 0.14 0.19 0.17 -0.51 4.01 4.00 3nosA1 GLY 344 HA3 0.10 0.01 0.28 -0.51 4.01 3.89 3nosA1 GLY 345 H 0.00 0.09 -0.40 -0.55 8.43 7.57 3nosA1 GLY 345 HA2 0.02 0.02 0.24 -0.51 4.01 3.78 3nosA1 GLY 345 HA3 0.09 0.11 0.60 -0.51 4.01 4.30 3nosA1 LEU 346 H -0.04 0.54 -0.41 -0.55 8.37 7.92 3nosA1 LEU 346 HA -0.17 0.14 0.79 -0.75 4.35 4.36 3nosA1 LEU 346 HB2 -0.14 0.03 0.08 -0.04 1.64 1.56 3nosA1 LEU 346 HB3 -0.49 -0.01 0.06 -0.04 1.64 1.16 3nosA1 LEU 346 HG -0.32 0.07 -0.06 -0.04 1.64 1.29 3nosA1 LEU 346 HD13 -0.64 -0.02 -0.05 -0.04 0.93 0.18 3nosA1 LEU 346 HD23 -0.35 -0.00 -0.01 -0.04 0.89 0.49 3nosA1 GLU 347 H -0.31 0.21 0.24 -0.55 8.60 8.20 3nosA1 GLU 347 HA -0.08 0.31 1.12 -0.75 4.29 4.89 3nosA1 GLU 347 HB2 -0.12 -0.03 0.12 -0.04 2.09 2.02 3nosA1 GLU 347 HB3 -0.06 0.03 -0.13 -0.04 1.99 1.79 3nosA1 GLU 347 HG2 -0.04 0.03 -0.17 -0.04 2.34 2.11 3nosA1 GLU 347 HG3 -0.07 -0.01 -0.46 -0.04 2.34 1.76 3nosA1 PHE 348 H 0.16 0.77 0.22 -0.55 8.34 8.93 3nosA1 PHE 348 HA 0.00 0.20 0.84 -0.75 4.62 4.91 3nosA1 PHE 348 HB2 -0.03 -0.07 0.19 -0.04 3.15 3.19 3nosA1 PHE 348 HB3 -0.00 0.16 0.01 -0.04 3.06 3.18 3nosA1 PHE 348 HD2 -0.09 0.33 -0.16 -0.04 7.28 7.31 3nosA1 PHE 348 HE2 -0.15 -0.05 -0.11 -0.04 7.38 7.04 3nosA1 PHE 348 HZ -0.16 -0.08 -0.07 -0.04 7.32 6.97 3nosA1 PRO 349 HA 0.08 0.02 0.33 -0.51 4.44 4.35 3nosA1 PRO 349 HB2 0.11 0.24 0.01 -0.04 2.28 2.59 3nosA1 PRO 349 HB3 0.04 0.00 0.03 -0.04 2.02 2.06 3nosA1 PRO 349 HG2 0.03 -0.01 0.03 -0.04 2.03 2.04 3nosA1 PRO 349 HG3 0.01 -0.02 -0.05 -0.04 2.03 1.93 3nosA1 PRO 349 HD2 0.07 0.23 0.16 -0.04 3.68 4.10 3nosA1 PRO 349 HD3 -0.05 0.31 -0.05 -0.04 3.65 3.82 3nosA1 ALA 350 H 0.21 0.15 -0.37 -0.55 8.40 7.84 3nosA1 ALA 350 HA 0.17 0.17 0.78 -0.75 4.34 4.71 3nosA1 ALA 350 HB3 0.18 0.01 -0.17 -0.04 1.41 1.39 3nosA1 ALA 351 H 0.20 0.22 -0.06 -0.55 8.40 8.21 3nosA1 ALA 351 HA 0.14 0.30 0.61 -0.75 4.34 4.64 3nosA1 ALA 351 HB3 0.13 0.01 -0.00 -0.04 1.41 1.51 3nosA1 PRO 352 HA -0.06 0.29 0.50 -0.51 4.44 4.66 3nosA1 PRO 352 HB2 -0.23 -0.00 -0.13 -0.04 2.28 1.88 3nosA1 PRO 352 HB3 -0.04 -0.00 0.02 -0.04 2.02 1.95 3nosA1 PRO 352 HG2 0.06 -0.07 0.11 -0.04 2.03 2.09 3nosA1 PRO 352 HG3 0.19 -0.01 0.01 -0.04 2.03 2.18 3nosA1 PRO 352 HD2 0.32 0.29 0.13 -0.04 3.68 4.38 3nosA1 PRO 352 HD3 0.24 0.06 0.12 -0.04 3.65 4.03 3nosA1 PHE 353 H -0.53 0.49 0.34 -0.55 8.34 8.09 3nosA1 PHE 353 HA 0.06 0.28 1.12 -0.75 4.62 5.33 3nosA1 PHE 353 HB2 -0.30 0.00 0.11 -0.04 3.15 2.93 3nosA1 PHE 353 HB3 -0.13 0.02 -0.01 -0.04 3.06 2.90 3nosA1 PHE 353 HD2 -0.35 0.11 -0.12 -0.04 7.28 6.88 3nosA1 PHE 353 HE2 -0.40 -0.03 -0.09 -0.04 7.38 6.82 3nosA1 PHE 353 HZ -0.44 -0.03 -0.07 -0.04 7.32 6.74 3nosA1 SER 354 H 0.08 0.61 0.42 -0.55 8.46 9.03 3nosA1 SER 354 HA -0.15 0.08 0.71 -0.75 4.49 4.38 3nosA1 SER 354 HB2 -0.01 0.11 -0.06 -0.04 3.95 3.95 3nosA1 SER 354 HB3 -0.05 -0.10 -0.20 -0.04 3.93 3.54 3nosA1 GLY 355 H -0.14 0.23 0.00 -0.55 8.43 7.98 3nosA1 GLY 355 HA2 -0.13 0.12 0.63 -0.51 4.01 4.12 3nosA1 GLY 355 HA3 -0.45 -0.05 0.37 -0.51 4.01 3.37 3nosA1 TRP 356 H -0.54 0.22 0.18 -0.55 7.97 7.28 3nosA1 TRP 356 HA -0.03 0.26 0.77 -0.75 4.62 4.87 3nosA1 TRP 356 HB2 0.09 0.11 0.00 -0.04 3.23 3.39 3nosA1 TRP 356 HB3 0.05 0.11 -0.14 -0.04 3.23 3.22 3nosA1 TRP 356 HD1 0.08 0.16 -0.36 -0.04 7.22 7.06 3nosA1 TRP 356 HE1 0.08 -0.08 -0.13 -0.04 10.20 10.04 3nosA1 TRP 356 HE3 0.04 0.07 -0.48 -0.04 7.59 7.18 3nosA1 TRP 356 HZ2 0.09 -0.05 -0.04 -0.04 7.44 7.40 3nosA1 TRP 356 HZ3 0.07 0.01 -0.03 -0.04 7.13 7.14 3nosA1 TRP 356 HH2 0.09 0.01 -0.00 -0.04 7.19 7.25 3nosA1 TYR 357 H 0.39 0.34 0.17 -0.55 8.29 8.64 3nosA1 TYR 357 HA 0.10 0.07 0.52 -0.75 4.56 4.50 3nosA1 TYR 357 HB2 0.08 0.18 0.13 -0.04 3.06 3.40 3nosA1 TYR 357 HB3 -0.06 -0.10 -0.21 -0.04 2.98 2.57 3nosA1 TYR 357 HD2 0.15 0.03 0.03 -0.04 7.15 7.32 3nosA1 TYR 357 HE2 0.13 0.08 -0.15 -0.04 6.85 6.87 3nosA1 MET 358 H 0.27 0.22 0.23 -0.55 8.47 8.65 3nosA1 MET 358 HA 0.14 0.32 0.90 -0.75 4.52 5.13 3nosA1 MET 358 HB2 0.09 0.11 0.09 -0.04 2.15 2.40 3nosA1 MET 358 HB3 0.05 -0.12 0.17 -0.04 2.03 2.09 3nosA1 MET 358 HG2 0.10 0.14 -0.05 -0.04 2.63 2.78 3nosA1 MET 358 HG3 0.08 0.06 -0.04 -0.04 2.56 2.62 3nosA1 MET 358 HE3 -0.00 0.05 0.02 -0.04 2.10 2.12 3nosA1 SER 359 H 0.02 0.64 0.28 -0.55 8.46 8.85 3nosA1 SER 359 HA -0.20 0.11 0.41 -0.75 4.49 4.06 3nosA1 SER 359 HB2 -0.07 0.02 0.05 -0.04 3.95 3.91 3nosA1 SER 359 HB3 -0.08 0.12 0.07 -0.04 3.93 4.00 3nosA1 THR 360 H -0.05 0.11 -0.09 -0.55 8.28 7.70 3nosA1 THR 360 HA -0.16 -0.01 0.39 -0.75 4.39 3.85 3nosA1 THR 360 HB -0.20 0.05 0.08 -0.04 4.32 4.20 3nosA1 THR 360 HG23 -0.37 -0.01 0.07 -0.04 1.22 0.87 3nosA1 GLU 361 H -0.11 0.41 -0.27 -0.55 8.60 8.09 3nosA1 GLU 361 HA -0.13 0.04 0.38 -0.75 4.29 3.83 3nosA1 GLU 361 HB2 -0.07 0.07 0.14 -0.04 2.09 2.19 3nosA1 GLU 361 HB3 0.03 0.03 0.07 -0.04 1.99 2.08 3nosA1 GLU 361 HG2 0.00 0.03 0.09 -0.04 2.34 2.42 3nosA1 GLU 361 HG3 0.03 -0.04 0.17 -0.04 2.34 2.46 3nosA1 ILE 362 H -0.40 0.29 -0.14 -0.55 8.25 7.45 3nosA1 ILE 362 HA -0.83 0.12 0.76 -0.75 4.18 3.47 3nosA1 ILE 362 HB -0.55 -0.02 0.13 -0.04 1.89 1.41 3nosA1 ILE 362 HG12 -1.58 0.04 -0.06 -0.04 1.49 -0.15 3nosA1 ILE 362 HG13 -1.04 -0.10 -0.03 -0.04 1.21 -0.01 3nosA1 ILE 362 HG23 -0.94 0.02 -0.13 -0.04 0.93 -0.16 3nosA1 ILE 362 HD13 -0.91 0.02 -0.06 -0.04 0.88 -0.11 3nosA1 GLY 363 H -0.28 0.48 0.14 -0.55 8.43 8.22 3nosA1 GLY 363 HA2 -0.13 0.08 0.26 -0.51 4.01 3.71 3nosA1 GLY 363 HA3 -0.14 -0.02 0.21 -0.51 4.01 3.56 3nosA1 THR 364 H -0.17 0.27 -0.07 -0.55 8.28 7.77 3nosA1 THR 364 HA -0.10 0.12 0.65 -0.75 4.39 4.31 3nosA1 THR 364 HB -0.16 0.10 0.17 -0.04 4.32 4.39 3nosA1 THR 364 HG23 -0.13 0.02 -0.15 -0.04 1.22 0.92 3nosA1 ARG 365 H -0.17 0.42 0.06 -0.55 8.46 8.22 3nosA1 ARG 365 HA -0.11 0.04 0.51 -0.75 4.34 4.03 3nosA1 ARG 365 HB2 -0.15 0.17 0.28 -0.04 1.90 2.17 3nosA1 ARG 365 HB3 -0.11 0.01 0.09 -0.04 1.80 1.75 3nosA1 ARG 365 HG2 -0.16 -0.04 0.06 -0.04 1.67 1.49 3nosA1 ARG 365 HG3 -0.17 0.05 0.06 -0.04 1.67 1.56 3nosA1 ARG 365 HD2 -0.13 -0.06 -0.09 -0.04 3.22 2.89 3nosA1 ARG 365 HD3 -0.17 0.04 0.01 -0.04 3.22 3.06 3nosA1 ASN 366 H -0.27 0.55 0.16 -0.55 8.53 8.43 3nosA1 ASN 366 HA -0.07 -0.01 0.39 -0.75 4.76 4.31 3nosA1 ASN 366 HB2 -0.86 0.06 0.28 -0.04 2.88 2.32 3nosA1 ASN 366 HB3 -0.92 -0.04 0.10 -0.04 2.79 1.89 3nosA1 ASN 366 HD21 -0.15 -0.04 -0.05 -0.04 7.03 6.74 3nosA1 ASN 366 HD22 -1.36 -0.08 0.00 -0.04 7.74 6.27 3nosA1 LEU 367 H -0.19 0.41 -0.29 -0.55 8.37 7.75 3nosA1 LEU 367 HA 0.11 0.09 0.89 -0.75 4.35 4.69 3nosA1 LEU 367 HB2 -0.10 0.20 0.10 -0.04 1.64 1.80 3nosA1 LEU 367 HB3 0.04 -0.07 -0.03 -0.04 1.64 1.54 3nosA1 LEU 367 HG 0.07 -0.03 -0.02 -0.04 1.64 1.62 3nosA1 LEU 367 HD13 -0.12 0.00 -0.12 -0.04 0.93 0.66 3nosA1 LEU 367 HD23 -0.03 -0.01 -0.17 -0.04 0.89 0.64 3nosA1 CYS 368 H -0.05 0.39 -0.16 -0.55 8.50 8.13 3nosA1 CYS 368 HA 0.03 -0.04 0.97 -0.75 4.58 4.79 3nosA1 CYS 368 HB2 -0.05 0.33 0.22 -0.04 2.97 3.43 3nosA1 CYS 368 HB3 -0.03 -0.13 0.10 -0.04 2.97 2.87 3nosA1 ASP 369 H -0.03 0.51 0.12 -0.55 8.40 8.45 3nosA1 ASP 369 HA -0.06 0.05 0.48 -0.75 4.63 4.35 3nosA1 ASP 369 HB2 -0.01 0.16 0.16 -0.04 2.71 2.98 3nosA1 ASP 369 HB3 -0.01 -0.16 -0.01 -0.04 2.70 2.48 3nosA1 PRO 370 HA -0.04 0.08 0.50 -0.51 4.44 4.47 3nosA1 PRO 370 HB2 -0.40 0.00 0.08 -0.04 2.28 1.92 3nosA1 PRO 370 HB3 -0.19 0.03 0.12 -0.04 2.02 1.94 3nosA1 PRO 370 HG2 -0.12 0.02 0.12 -0.04 2.03 2.01 3nosA1 PRO 370 HG3 -0.08 0.04 0.15 -0.04 2.03 2.10 3nosA1 PRO 370 HD2 -0.11 0.07 0.25 -0.04 3.68 3.85 3nosA1 PRO 370 HD3 -0.08 0.17 0.29 -0.04 3.65 4.00 3nosA1 HIS 371 H -0.05 0.05 -0.25 -0.55 8.41 7.61 3nosA1 HIS 371 HA -0.01 0.33 0.96 -0.75 4.63 5.17 3nosA1 HIS 371 HB2 0.00 -0.05 0.06 -0.04 3.26 3.24 3nosA1 HIS 371 HB3 0.00 0.00 0.17 -0.04 3.20 3.33 3nosA1 HIS 371 HD2 0.01 -0.01 -0.01 -0.04 6.97 6.91 3nosA1 HIS 371 HE1 0.01 0.01 -0.04 -0.04 7.75 7.68 3nosA1 ARG 372 H 0.05 0.35 -0.60 -0.55 8.46 7.70 3nosA1 ARG 372 HA 0.03 0.03 0.78 -0.75 4.34 4.42 3nosA1 ARG 372 HB2 0.05 0.05 0.09 -0.04 1.90 2.04 3nosA1 ARG 372 HB3 0.12 0.16 0.32 -0.04 1.80 2.37 3nosA1 ARG 372 HG2 0.05 -0.16 -0.27 -0.04 1.67 1.24 3nosA1 ARG 372 HG3 0.03 0.03 -0.06 -0.04 1.67 1.64 3nosA1 ARG 372 HD2 0.07 0.14 0.04 -0.04 3.22 3.44 3nosA1 ARG 372 HD3 0.08 -0.02 -0.04 -0.04 3.22 3.20 3nosA1 TYR 373 H 0.26 0.56 0.29 -0.55 8.29 8.85 3nosA1 TYR 373 HA 0.07 0.15 0.50 -0.75 4.56 4.52 3nosA1 TYR 373 HB2 0.09 0.04 0.30 -0.04 3.06 3.45 3nosA1 TYR 373 HB3 0.10 -0.06 0.11 -0.04 2.98 3.10 3nosA1 TYR 373 HD2 0.12 0.06 0.11 -0.04 7.15 7.40 3nosA1 TYR 373 HE2 0.06 -0.06 0.01 -0.04 6.85 6.82 3nosA1 ASN 374 H 0.10 0.09 -0.43 -0.55 8.53 7.74 3nosA1 ASN 374 HA 0.06 -0.01 0.18 -0.75 4.76 4.24 3nosA1 ASN 374 HB2 0.05 0.20 -0.15 -0.04 2.88 2.94 3nosA1 ASN 374 HB3 0.06 0.08 -0.00 -0.04 2.79 2.88 3nosA1 ASN 374 HD21 0.05 -0.12 0.10 -0.04 7.03 7.01 3nosA1 ASN 374 HD22 0.05 0.05 0.11 -0.04 7.74 7.92 3nosA1 ILE 375 H 0.11 0.58 0.08 -0.55 8.25 8.47 3nosA1 ILE 375 HA 0.10 0.23 0.89 -0.75 4.18 4.65 3nosA1 ILE 375 HB 0.08 -0.09 0.13 -0.04 1.89 1.97 3nosA1 ILE 375 HG12 0.12 0.15 -0.06 -0.04 1.49 1.66 3nosA1 ILE 375 HG13 0.12 -0.07 -0.35 -0.04 1.21 0.87 3nosA1 ILE 375 HG23 0.17 0.04 -0.09 -0.04 0.93 1.00 3nosA1 ILE 375 HD13 0.12 -0.02 -0.07 -0.04 0.88 0.87 3nosA1 LEU 376 H 0.10 0.23 -0.12 -0.55 8.37 8.03 3nosA1 LEU 376 HA 0.16 0.05 0.32 -0.75 4.35 4.13 3nosA1 LEU 376 HB2 0.12 0.05 0.12 -0.04 1.64 1.89 3nosA1 LEU 376 HB3 0.22 -0.04 -0.08 -0.04 1.64 1.70 3nosA1 LEU 376 HG 0.02 0.07 0.08 -0.04 1.64 1.77 3nosA1 LEU 376 HD13 -0.13 0.00 0.04 -0.04 0.93 0.80 3nosA1 LEU 376 HD23 0.03 -0.01 0.03 -0.04 0.89 0.90 3nosA1 GLU 377 H 0.22 0.22 -0.09 -0.55 8.60 8.40 3nosA1 GLU 377 HA 0.19 0.01 0.36 -0.75 4.29 4.10 3nosA1 GLU 377 HB2 0.10 0.07 0.11 -0.04 2.09 2.33 3nosA1 GLU 377 HB3 0.00 0.06 -0.06 -0.04 1.99 1.95 3nosA1 GLU 377 HG2 0.32 -0.06 0.05 -0.04 2.34 2.62 3nosA1 GLU 377 HG3 0.10 0.09 0.04 -0.04 2.34 2.54 3nosA1 ASP 378 H 0.06 0.20 -0.20 -0.55 8.40 7.92 3nosA1 ASP 378 HA -0.04 0.03 0.38 -0.75 4.63 4.25 3nosA1 ASP 378 HB2 0.04 0.12 0.09 -0.04 2.71 2.91 3nosA1 ASP 378 HB3 -0.01 0.03 0.05 -0.04 2.70 2.73 3nosA1 VAL 379 H 0.11 0.51 -0.18 -0.55 8.24 8.12 3nosA1 VAL 379 HA 0.18 0.06 0.42 -0.75 4.13 4.04 3nosA1 VAL 379 HB 0.21 0.06 0.11 -0.04 2.12 2.45 3nosA1 VAL 379 HG13 0.45 -0.02 -0.10 -0.04 0.97 1.25 3nosA1 VAL 379 HG23 0.10 0.05 -0.00 -0.04 0.95 1.06 3nosA1 ALA 380 H 0.17 0.70 -0.04 -0.55 8.40 8.68 3nosA1 ALA 380 HA 0.19 -0.02 0.34 -0.75 4.34 4.09 3nosA1 ALA 380 HB3 0.25 0.01 0.02 -0.04 1.41 1.66 3nosA1 VAL 381 H -0.08 0.79 -0.02 -0.55 8.24 8.38 3nosA1 VAL 381 HA -0.17 -0.01 0.46 -0.75 4.13 3.65 3nosA1 VAL 381 HB -0.14 0.14 0.17 -0.04 2.12 2.26 3nosA1 VAL 381 HG13 -0.16 -0.01 -0.09 -0.04 0.97 0.67 3nosA1 VAL 381 HG23 -0.18 0.03 0.03 -0.04 0.95 0.79 3nosA1 CYS 382 H -0.26 0.58 -0.15 -0.55 8.50 8.12 3nosA1 CYS 382 HA -0.60 0.03 0.43 -0.75 4.58 3.69 3nosA1 CYS 382 HB2 -0.81 0.09 0.17 -0.04 2.97 2.37 3nosA1 CYS 382 HB3 -3.23 -0.09 -0.07 -0.04 2.97 -0.46 3nosA1 MET 383 H -0.11 0.51 -0.26 -0.55 8.47 8.07 3nosA1 MET 383 HA 0.23 0.00 0.55 -0.75 4.52 4.54 3nosA1 MET 383 HB2 0.14 0.04 0.08 -0.04 2.15 2.37 3nosA1 MET 383 HB3 0.16 -0.08 0.02 -0.04 2.03 2.10 3nosA1 MET 383 HG2 0.46 -0.07 0.00 -0.04 2.63 2.98 3nosA1 MET 383 HG3 0.59 0.16 -0.00 -0.04 2.56 3.26 3nosA1 MET 383 HE3 0.12 0.00 -0.09 -0.04 2.10 2.09 3nosA1 ASP 384 H -0.14 0.23 -0.73 -0.55 8.40 7.21 3nosA1 ASP 384 HA -0.11 0.07 0.36 -0.75 4.63 4.20 3nosA1 ASP 384 HB2 -0.10 0.04 -0.19 -0.04 2.71 2.42 3nosA1 ASP 384 HB3 -0.03 0.15 0.09 -0.04 2.70 2.86 3nosA1 LEU 385 H -0.05 0.42 0.01 -0.55 8.37 8.21 3nosA1 LEU 385 HA 0.02 0.17 0.72 -0.75 4.35 4.51 3nosA1 LEU 385 HB2 0.08 -0.07 -0.10 -0.04 1.64 1.52 3nosA1 LEU 385 HB3 0.15 -0.08 -0.06 -0.04 1.64 1.61 3nosA1 LEU 385 HG 0.09 0.09 -0.20 -0.04 1.64 1.58 3nosA1 LEU 385 HD13 0.20 -0.04 -0.02 -0.04 0.93 1.04 3nosA1 LEU 385 HD23 0.09 0.04 -0.11 -0.04 0.89 0.86 3nosA1 ASP 386 H 0.03 0.18 0.07 -0.55 8.40 8.12 3nosA1 ASP 386 HA -0.09 0.11 0.52 -0.75 4.63 4.41 3nosA1 ASP 386 HB2 0.00 0.11 0.14 -0.04 2.71 2.91 3nosA1 ASP 386 HB3 0.04 -0.03 0.23 -0.04 2.70 2.90 3nosA1 THR 387 H -0.31 0.42 0.26 -0.55 8.28 8.11 3nosA1 THR 387 HA -1.63 0.03 0.45 -0.75 4.39 2.49 3nosA1 THR 387 HB -0.45 0.04 0.10 -0.04 4.32 3.96 3nosA1 THR 387 HG23 -0.76 -0.00 -0.03 -0.04 1.22 0.38 3nosA1 ARG 388 H -0.16 -0.01 -0.37 -0.55 8.46 7.37 3nosA1 ARG 388 HA -0.08 0.08 0.25 -0.75 4.34 3.84 3nosA1 ARG 388 HB2 -0.03 -0.06 0.05 -0.04 1.90 1.83 3nosA1 ARG 388 HB3 -0.02 0.03 -0.02 -0.04 1.80 1.75 3nosA1 ARG 388 HG2 -0.07 0.04 0.02 -0.04 1.67 1.62 3nosA1 ARG 388 HG3 -0.08 -0.06 0.05 -0.04 1.67 1.53 3nosA1 ARG 388 HD2 -0.03 0.01 -0.00 -0.04 3.22 3.16 3nosA1 ARG 388 HD3 -0.04 0.03 0.00 -0.04 3.22 3.17 3nosA1 THR 389 H 0.06 0.15 -0.15 -0.55 8.28 7.80 3nosA1 THR 389 HA 0.11 0.27 1.00 -0.75 4.39 5.02 3nosA1 THR 389 HB 0.05 0.11 -0.04 -0.04 4.32 4.40 3nosA1 THR 389 HG23 0.06 -0.01 -0.02 -0.04 1.22 1.22 3nosA1 THR 390 H 0.11 0.22 0.18 -0.55 8.28 8.25 3nosA1 THR 390 HA 0.16 0.11 0.51 -0.75 4.39 4.42 3nosA1 THR 390 HB -0.02 0.00 0.13 -0.04 4.32 4.39 3nosA1 THR 390 HG23 0.08 0.03 0.08 -0.04 1.22 1.37 3nosA1 SER 391 H 0.07 0.10 -0.09 -0.55 8.46 7.99 3nosA1 SER 391 HA 0.02 0.14 0.41 -0.75 4.49 4.31 3nosA1 SER 391 HB2 0.03 0.07 0.09 -0.04 3.95 4.11 3nosA1 SER 391 HB3 0.02 0.03 0.08 -0.04 3.93 4.03 3nosA1 SER 392 H 0.14 0.22 -0.58 -0.55 8.46 7.70 3nosA1 SER 392 HA 0.07 0.15 0.58 -0.75 4.49 4.54 3nosA1 SER 392 HB2 0.13 -0.03 0.09 -0.04 3.95 4.10 3nosA1 SER 392 HB3 0.11 -0.04 0.09 -0.04 3.93 4.05 3nosA1 LEU 393 H 0.05 0.39 -0.19 -0.55 8.37 8.06 3nosA1 LEU 393 HA -0.11 0.05 0.35 -0.75 4.35 3.89 3nosA1 LEU 393 HB2 0.02 0.28 0.12 -0.04 1.64 2.01 3nosA1 LEU 393 HB3 -0.03 -0.14 0.19 -0.04 1.64 1.62 3nosA1 LEU 393 HG 0.01 0.16 -0.39 -0.04 1.64 1.38 3nosA1 LEU 393 HD13 -0.01 -0.00 -0.03 -0.04 0.93 0.85 3nosA1 LEU 393 HD23 -0.04 0.04 0.04 -0.04 0.89 0.89 3nosA1 TRP 394 H 0.17 0.19 -0.13 -0.55 7.97 7.66 3nosA1 TRP 394 HA 0.02 0.14 0.37 -0.75 4.62 4.39 3nosA1 TRP 394 HB2 0.01 -0.01 -0.14 -0.04 3.23 3.05 3nosA1 TRP 394 HB3 0.01 0.11 -0.16 -0.04 3.23 3.14 3nosA1 TRP 394 HD1 0.00 0.23 0.10 -0.04 7.22 7.51 3nosA1 TRP 394 HE1 -0.00 0.05 -0.16 -0.04 10.20 10.05 3nosA1 TRP 394 HE3 0.01 -0.04 -0.34 -0.04 7.59 7.18 3nosA1 TRP 394 HZ2 -0.00 0.06 -0.02 -0.04 7.44 7.44 3nosA1 TRP 394 HZ3 0.01 -0.07 -0.33 -0.04 7.13 6.70 3nosA1 TRP 394 HH2 -0.00 0.01 -0.03 -0.04 7.19 7.13 3nosA1 LYS 395 H -1.06 0.13 -0.12 -0.55 8.42 6.82 3nosA1 LYS 395 HA -0.43 0.07 0.31 -0.75 4.32 3.52 3nosA1 LYS 395 HB2 -0.64 -0.01 0.07 -0.04 1.87 1.25 3nosA1 LYS 395 HB3 -0.44 0.07 -0.01 -0.04 1.79 1.37 3nosA1 LYS 395 HG2 -1.35 -0.00 0.00 -0.04 1.46 0.06 3nosA1 LYS 395 HG3 -2.66 -0.03 0.03 -0.04 1.46 -1.24 3nosA1 LYS 395 HD2 -0.53 0.00 0.03 -0.04 1.69 1.15 3nosA1 LYS 395 HD3 -0.40 0.04 0.01 -0.04 1.68 1.29 3nosA1 LYS 395 HE2 -0.25 -0.02 0.00 -0.04 2.99 2.69 3nosA1 LYS 395 HE3 -0.32 0.01 0.00 -0.04 2.99 2.64 3nosA1 ASP 396 H -0.19 0.09 -0.40 -0.55 8.40 7.35 3nosA1 ASP 396 HA -0.09 0.05 0.38 -0.75 4.63 4.22 3nosA1 ASP 396 HB2 -0.04 0.19 0.08 -0.04 2.71 2.90 3nosA1 ASP 396 HB3 -0.05 -0.01 0.05 -0.04 2.70 2.65 3nosA1 LYS 397 H 0.02 0.45 -0.15 -0.55 8.42 8.18 3nosA1 LYS 397 HA 0.05 0.04 0.49 -0.75 4.32 4.13 3nosA1 LYS 397 HB2 0.12 0.04 0.13 -0.04 1.87 2.12 3nosA1 LYS 397 HB3 0.09 -0.02 0.03 -0.04 1.79 1.85 3nosA1 LYS 397 HG2 0.05 -0.08 0.02 -0.04 1.46 1.41 3nosA1 LYS 397 HG3 0.06 0.45 0.13 -0.04 1.46 2.06 3nosA1 LYS 397 HD2 0.06 0.06 -0.00 -0.04 1.69 1.78 3nosA1 LYS 397 HD3 0.10 -0.05 -0.04 -0.04 1.68 1.65 3nosA1 LYS 397 HE2 0.07 -0.03 -0.01 -0.04 2.99 2.99 3nosA1 LYS 397 HE3 0.05 -0.03 0.00 -0.04 2.99 2.98 3nosA1 ALA 398 H 0.12 0.59 -0.07 -0.55 8.40 8.49 3nosA1 ALA 398 HA 0.17 0.05 0.35 -0.75 4.34 4.16 3nosA1 ALA 398 HB3 0.21 0.00 0.04 -0.04 1.41 1.62 3nosA1 ALA 399 H 0.02 0.54 -0.13 -0.55 8.40 8.29 3nosA1 ALA 399 HA 0.03 0.03 0.27 -0.75 4.34 3.91 3nosA1 ALA 399 HB3 -0.05 0.02 0.10 -0.04 1.41 1.44 3nosA1 VAL 400 H 0.02 0.50 -0.33 -0.55 8.24 7.89 3nosA1 VAL 400 HA 0.02 -0.05 0.37 -0.75 4.13 3.71 3nosA1 VAL 400 HB 0.04 0.17 0.18 -0.04 2.12 2.47 3nosA1 VAL 400 HG13 0.05 -0.02 -0.11 -0.04 0.97 0.84 3nosA1 VAL 400 HG23 0.02 0.03 0.06 -0.04 0.95 1.02 3nosA1 GLU 401 H 0.08 0.58 -0.08 -0.55 8.60 8.64 3nosA1 GLU 401 HA 0.11 0.00 0.50 -0.75 4.29 4.15 3nosA1 GLU 401 HB2 0.12 0.14 0.13 -0.04 2.09 2.44 3nosA1 GLU 401 HB3 0.02 -0.09 0.03 -0.04 1.99 1.91 3nosA1 GLU 401 HG2 0.08 0.19 0.07 -0.04 2.34 2.63 3nosA1 GLU 401 HG3 0.01 -0.02 0.02 -0.04 2.34 2.31 3nosA1 ILE 402 H 0.09 0.59 -0.24 -0.55 8.25 8.14 3nosA1 ILE 402 HA 0.02 0.05 0.52 -0.75 4.18 4.02 3nosA1 ILE 402 HB 0.07 0.15 0.07 -0.04 1.89 2.14 3nosA1 ILE 402 HG12 0.50 -0.03 -0.06 -0.04 1.49 1.87 3nosA1 ILE 402 HG13 0.24 0.18 -0.06 -0.04 1.21 1.54 3nosA1 ILE 402 HG23 0.12 -0.02 -0.11 -0.04 0.93 0.88 3nosA1 ILE 402 HD13 0.17 -0.01 -0.19 -0.04 0.88 0.81 3nosA1 ASN 403 H 0.00 0.56 -0.10 -0.55 8.53 8.44 3nosA1 ASN 403 HA -0.07 -0.04 0.45 -0.75 4.76 4.35 3nosA1 ASN 403 HB2 -0.00 0.21 0.16 -0.04 2.88 3.21 3nosA1 ASN 403 HB3 0.01 -0.09 -0.04 -0.04 2.79 2.63 3nosA1 ASN 403 HD21 -0.11 -0.08 -0.20 -0.04 7.03 6.60 3nosA1 ASN 403 HD22 -0.05 0.45 -0.07 -0.04 7.74 8.03 3nosA1 VAL 404 H -0.02 0.46 -0.27 -0.55 8.24 7.87 3nosA1 VAL 404 HA -0.06 -0.03 0.47 -0.75 4.13 3.76 3nosA1 VAL 404 HB -0.02 0.15 0.25 -0.04 2.12 2.46 3nosA1 VAL 404 HG13 -0.32 -0.01 -0.05 -0.04 0.97 0.55 3nosA1 VAL 404 HG23 -0.00 0.02 0.05 -0.04 0.95 0.98 3nosA1 ALA 405 H -0.17 0.38 -0.26 -0.55 8.40 7.80 3nosA1 ALA 405 HA -0.36 0.07 0.46 -0.75 4.34 3.76 3nosA1 ALA 405 HB3 -0.67 0.04 0.03 -0.04 1.41 0.77 3nosA1 VAL 406 H -0.10 0.49 -0.15 -0.55 8.24 7.92 3nosA1 VAL 406 HA 0.01 0.07 0.37 -0.75 4.13 3.83 3nosA1 VAL 406 HB -0.13 0.02 0.19 -0.04 2.12 2.16 3nosA1 VAL 406 HG13 -0.36 -0.01 -0.15 -0.04 0.97 0.41 3nosA1 VAL 406 HG23 -0.12 0.03 -0.01 -0.04 0.95 0.81 3nosA1 LEU 407 H -0.06 0.52 -0.06 -0.55 8.37 8.22 3nosA1 LEU 407 HA -0.03 0.00 0.39 -0.75 4.35 3.96 3nosA1 LEU 407 HB2 -0.02 0.10 0.20 -0.04 1.64 1.88 3nosA1 LEU 407 HB3 -0.00 0.01 -0.00 -0.04 1.64 1.60 3nosA1 LEU 407 HG -0.03 -0.00 0.09 -0.04 1.64 1.65 3nosA1 LEU 407 HD13 0.01 -0.03 0.01 -0.04 0.93 0.88 3nosA1 LEU 407 HD23 -0.00 -0.02 -0.08 -0.04 0.89 0.74 3nosA1 HIS 408 H 0.03 0.62 -0.01 -0.55 8.41 8.50 3nosA1 HIS 408 HA -0.06 -0.02 0.42 -0.75 4.63 4.22 3nosA1 HIS 408 HB2 -0.15 -0.10 0.13 -0.04 3.26 3.11 3nosA1 HIS 408 HB3 -0.20 0.19 0.20 -0.04 3.20 3.35 3nosA1 HIS 408 HD2 -0.13 0.21 -0.32 -0.04 6.97 6.68 3nosA1 HIS 408 HE1 -0.06 0.01 -0.05 -0.04 7.75 7.60 3nosA1 SER 409 H 0.05 0.59 -0.21 -0.55 8.46 8.35 3nosA1 SER 409 HA -0.15 0.02 0.57 -0.75 4.49 4.17 3nosA1 SER 409 HB2 0.14 0.03 0.18 -0.04 3.95 4.26 3nosA1 SER 409 HB3 0.05 0.15 0.03 -0.04 3.93 4.12 3nosA1 TYR 410 H 0.28 0.57 -0.01 -0.55 8.29 8.58 3nosA1 TYR 410 HA -0.02 0.04 0.44 -0.75 4.56 4.27 3nosA1 TYR 410 HB2 -0.01 -0.00 0.11 -0.04 3.06 3.12 3nosA1 TYR 410 HB3 0.01 0.23 -0.07 -0.04 2.98 3.10 3nosA1 TYR 410 HD2 0.05 0.13 -0.09 -0.04 7.15 7.20 3nosA1 TYR 410 HE2 0.18 0.01 -0.06 -0.04 6.85 6.94 3nosA1 GLN 411 H 0.01 0.47 -0.14 -0.55 8.47 8.26 3nosA1 GLN 411 HA -0.02 0.08 0.43 -0.75 4.36 4.09 3nosA1 GLN 411 HB2 -0.08 0.05 0.14 -0.04 2.15 2.21 3nosA1 GLN 411 HB3 -0.05 -0.05 0.08 -0.04 2.02 1.96 3nosA1 GLN 411 HG2 -0.00 -0.00 0.03 -0.04 2.40 2.38 3nosA1 GLN 411 HG3 0.01 0.32 0.13 -0.04 2.39 2.81 3nosA1 GLN 411 HE21 -0.00 -0.10 -0.01 -0.04 6.97 6.81 3nosA1 GLN 411 HE22 -0.00 0.05 -0.00 -0.04 7.69 7.69 3nosA1 LEU 412 H -0.19 0.37 -0.31 -0.55 8.37 7.69 3nosA1 LEU 412 HA -0.14 -0.00 0.38 -0.75 4.35 3.83 3nosA1 LEU 412 HB2 -0.46 -0.00 0.14 -0.04 1.64 1.28 3nosA1 LEU 412 HB3 -0.23 0.17 0.21 -0.04 1.64 1.74 3nosA1 LEU 412 HG -0.10 0.03 -0.23 -0.04 1.64 1.31 3nosA1 LEU 412 HD13 -0.09 -0.02 0.03 -0.04 0.93 0.80 3nosA1 LEU 412 HD23 -0.08 -0.02 -0.05 -0.04 0.89 0.71 3nosA1 ALA 413 H -0.11 0.53 -0.04 -0.55 8.40 8.23 3nosA1 ALA 413 HA -0.08 0.02 0.52 -0.75 4.34 4.04 3nosA1 ALA 413 HB3 -0.14 -0.01 0.10 -0.04 1.41 1.32 3nosA1 LYS 414 H -0.07 0.12 -0.98 -0.55 8.42 6.94 3nosA1 LYS 414 HA -0.05 0.02 0.29 -0.75 4.32 3.83 3nosA1 LYS 414 HB2 -0.05 0.11 -0.26 -0.04 1.87 1.63 3nosA1 LYS 414 HB3 -0.05 -0.06 0.23 -0.04 1.79 1.87 3nosA1 LYS 414 HG2 -0.04 -0.10 0.00 -0.04 1.46 1.27 3nosA1 LYS 414 HG3 -0.05 -0.07 0.05 -0.04 1.46 1.35 3nosA1 LYS 414 HD2 -0.06 0.20 -0.07 -0.04 1.69 1.72 3nosA1 LYS 414 HD3 -0.05 0.05 -0.05 -0.04 1.68 1.59 3nosA1 LYS 414 HE2 -0.05 -0.07 0.08 -0.04 2.99 2.91 3nosA1 LYS 414 HE3 -0.04 -0.14 0.03 -0.04 2.99 2.80 3nosA1 VAL 415 H -0.03 0.64 0.02 -0.55 8.24 8.32 3nosA1 VAL 415 HA -0.02 0.27 0.96 -0.75 4.13 4.58 3nosA1 VAL 415 HB -0.12 -0.10 0.04 -0.04 2.12 1.89 3nosA1 VAL 415 HG13 0.11 0.01 -0.02 -0.04 0.97 1.03 3nosA1 VAL 415 HG23 -0.13 0.00 -0.21 -0.04 0.95 0.57 3nosA1 THR 416 H -0.02 0.42 0.26 -0.55 8.28 8.39 3nosA1 THR 416 HA -0.14 0.00 0.43 -0.75 4.39 3.93 3nosA1 THR 416 HB -0.16 -0.05 0.12 -0.04 4.32 4.18 3nosA1 THR 416 HG23 -1.13 -0.01 -0.07 -0.04 1.22 -0.03 3nosA1 ILE 417 H -0.08 0.30 0.25 -0.55 8.25 8.18 3nosA1 ILE 417 HA 0.20 0.21 0.53 -0.75 4.18 4.37 3nosA1 ILE 417 HB 0.14 0.19 -0.19 -0.04 1.89 2.00 3nosA1 ILE 417 HG12 -0.03 -0.17 -0.16 -0.04 1.49 1.09 3nosA1 ILE 417 HG13 0.04 0.08 -0.08 -0.04 1.21 1.21 3nosA1 ILE 417 HG23 0.05 -0.01 -0.11 -0.04 0.93 0.81 3nosA1 ILE 417 HD13 -0.53 -0.01 -0.15 -0.04 0.88 0.16 3nosA1 VAL 418 H 0.20 0.51 0.34 -0.55 8.24 8.74 3nosA1 VAL 418 HA 0.08 0.18 0.91 -0.75 4.13 4.55 3nosA1 VAL 418 HB 0.30 0.12 -0.07 -0.04 2.12 2.42 3nosA1 VAL 418 HG13 0.29 0.04 -0.01 -0.04 0.97 1.25 3nosA1 VAL 418 HG23 0.15 0.02 0.04 -0.04 0.95 1.12 3nosA1 ASP 419 H 0.05 0.20 0.21 -0.55 8.40 8.32 3nosA1 ASP 419 HA 0.05 0.05 0.91 -0.75 4.63 4.89 3nosA1 ASP 419 HB2 -0.04 -0.01 0.17 -0.04 2.71 2.79 3nosA1 ASP 419 HB3 0.01 0.15 0.12 -0.04 2.70 2.94 3nosA1 HIS 420 H 0.19 0.15 0.20 -0.55 8.41 8.41 3nosA1 HIS 420 HA -0.05 0.10 0.39 -0.75 4.63 4.31 3nosA1 HIS 420 HB2 -0.17 0.14 0.12 -0.04 3.26 3.31 3nosA1 HIS 420 HB3 -0.13 -0.05 0.17 -0.04 3.20 3.16 3nosA1 HIS 420 HD2 -0.42 0.13 -0.10 -0.04 6.97 6.53 3nosA1 HIS 420 HE1 -0.08 0.04 -0.01 -0.04 7.75 7.65 3nosA1 HIS 421 H -0.47 0.03 -0.25 -0.55 8.41 7.18 3nosA1 HIS 421 HA -0.04 0.16 0.50 -0.75 4.63 4.49 3nosA1 HIS 421 HB2 -0.13 -0.06 0.11 -0.04 3.26 3.15 3nosA1 HIS 421 HB3 -0.06 0.11 0.06 -0.04 3.20 3.26 3nosA1 HIS 421 HD2 -0.34 -0.04 0.03 -0.04 6.97 6.58 3nosA1 HIS 421 HE1 0.01 0.04 -0.04 -0.04 7.75 7.70 3nosA1 ALA 422 H 0.05 0.03 -0.06 -0.55 8.40 7.88 3nosA1 ALA 422 HA 0.08 0.10 0.39 -0.75 4.34 4.15 3nosA1 ALA 422 HB3 0.07 0.02 0.14 -0.04 1.41 1.60 3nosA1 ALA 423 H 0.07 0.59 -0.05 -0.55 8.40 8.46 3nosA1 ALA 423 HA 0.13 0.07 0.33 -0.75 4.34 4.12 3nosA1 ALA 423 HB3 0.09 -0.01 -0.01 -0.04 1.41 1.44 3nosA1 THR 424 H 0.07 0.48 -0.09 -0.55 8.28 8.18 3nosA1 THR 424 HA 0.12 0.08 0.40 -0.75 4.39 4.24 3nosA1 THR 424 HB 0.09 -0.18 0.11 -0.04 4.32 4.31 3nosA1 THR 424 HG23 -0.00 0.03 0.13 -0.04 1.22 1.34 3nosA1 ALA 425 H 0.11 0.46 -0.22 -0.55 8.40 8.20 3nosA1 ALA 425 HA 0.11 -0.01 0.43 -0.75 4.34 4.12 3nosA1 ALA 425 HB3 0.08 0.03 0.15 -0.04 1.41 1.63 3nosA1 SER 426 H 0.13 0.52 -0.15 -0.55 8.46 8.41 3nosA1 SER 426 HA 0.10 0.02 0.46 -0.75 4.49 4.32 3nosA1 SER 426 HB2 0.12 -0.06 0.10 -0.04 3.95 4.07 3nosA1 SER 426 HB3 0.12 0.05 0.14 -0.04 3.93 4.20 3nosA1 PHE 427 H 0.27 0.47 -0.07 -0.55 8.34 8.46 3nosA1 PHE 427 HA 0.13 -0.02 0.42 -0.75 4.62 4.40 3nosA1 PHE 427 HB2 0.07 0.17 0.21 -0.04 3.15 3.56 3nosA1 PHE 427 HB3 0.06 0.05 0.13 -0.04 3.06 3.27 3nosA1 PHE 427 HD2 0.08 -0.03 -0.06 -0.04 7.28 7.22 3nosA1 PHE 427 HE2 0.11 0.07 -0.07 -0.04 7.38 7.45 3nosA1 PHE 427 HZ 0.05 0.08 -0.11 -0.04 7.32 7.30 3nosA1 MET 428 H 0.17 0.47 -0.27 -0.55 8.47 8.29 3nosA1 MET 428 HA -0.01 0.03 0.42 -0.75 4.52 4.20 3nosA1 MET 428 HB2 0.08 0.24 0.13 -0.04 2.15 2.55 3nosA1 MET 428 HB3 0.05 -0.06 -0.01 -0.04 2.03 1.98 3nosA1 MET 428 HG2 0.16 0.18 0.03 -0.04 2.63 2.97 3nosA1 MET 428 HG3 0.11 -0.08 -0.02 -0.04 2.56 2.54 3nosA1 MET 428 HE3 0.21 -0.01 -0.15 -0.04 2.10 2.12 3nosA1 LYS 429 H 0.05 0.36 -0.33 -0.55 8.42 7.95 3nosA1 LYS 429 HA 0.00 0.03 0.53 -0.75 4.32 4.13 3nosA1 LYS 429 HB2 0.04 0.00 0.13 -0.04 1.87 2.01 3nosA1 LYS 429 HB3 0.06 0.20 0.20 -0.04 1.79 2.21 3nosA1 LYS 429 HG2 0.04 -0.01 0.01 -0.04 1.46 1.46 3nosA1 LYS 429 HG3 0.04 -0.00 -0.14 -0.04 1.46 1.31 3nosA1 LYS 429 HD2 0.01 -0.04 0.14 -0.04 1.69 1.75 3nosA1 LYS 429 HD3 0.02 -0.00 0.03 -0.04 1.68 1.69 3nosA1 LYS 429 HE2 0.01 0.00 0.00 -0.04 2.99 2.97 3nosA1 LYS 429 HE3 0.02 0.02 -0.01 -0.04 2.99 2.98 3nosA1 HIS 430 H 0.06 0.50 0.02 -0.55 8.41 8.43 3nosA1 HIS 430 HA -0.04 0.03 0.44 -0.75 4.63 4.30 3nosA1 HIS 430 HB2 -0.02 -0.08 0.06 -0.04 3.26 3.18 3nosA1 HIS 430 HB3 -0.33 0.16 0.18 -0.04 3.20 3.16 3nosA1 HIS 430 HD2 0.06 -0.04 0.02 -0.04 6.97 6.97 3nosA1 HIS 430 HE1 -0.15 0.20 -0.04 -0.04 7.75 7.71 3nosA1 LEU 431 H -0.37 0.62 -0.19 -0.55 8.37 7.88 3nosA1 LEU 431 HA -0.47 0.03 0.28 -0.75 4.35 3.44 3nosA1 LEU 431 HB2 -0.21 0.13 0.07 -0.04 1.64 1.60 3nosA1 LEU 431 HB3 -0.18 -0.06 -0.08 -0.04 1.64 1.29 3nosA1 LEU 431 HG -0.96 0.14 -0.01 -0.04 1.64 0.76 3nosA1 LEU 431 HD13 0.00 -0.02 -0.08 -0.04 0.93 0.79 3nosA1 LEU 431 HD23 -0.22 -0.01 -0.07 -0.04 0.89 0.55 3nosA1 GLU 432 H -0.12 0.33 -0.39 -0.55 8.60 7.88 3nosA1 GLU 432 HA -0.07 0.01 0.44 -0.75 4.29 3.91 3nosA1 GLU 432 HB2 -0.04 0.03 0.13 -0.04 2.09 2.17 3nosA1 GLU 432 HB3 -0.03 0.15 0.16 -0.04 1.99 2.22 3nosA1 GLU 432 HG2 -0.03 -0.01 -0.16 -0.04 2.34 2.11 3nosA1 GLU 432 HG3 -0.03 -0.04 0.04 -0.04 2.34 2.27 3nosA1 ASN 433 H -0.07 0.56 -0.10 -0.55 8.53 8.37 3nosA1 ASN 433 HA -0.01 0.01 0.49 -0.75 4.76 4.49 3nosA1 ASN 433 HB2 0.04 0.13 0.21 -0.04 2.88 3.23 3nosA1 ASN 433 HB3 0.07 -0.04 0.06 -0.04 2.79 2.84 3nosA1 ASN 433 HD21 0.05 -0.07 -0.07 -0.04 7.03 6.90 3nosA1 ASN 433 HD22 0.12 -0.01 -0.01 -0.04 7.74 7.81 3nosA1 GLU 434 H -0.23 0.66 -0.11 -0.55 8.60 8.38 3nosA1 GLU 434 HA -0.09 0.02 0.50 -0.75 4.29 3.97 3nosA1 GLU 434 HB2 -0.35 0.04 -0.02 -0.04 2.09 1.72 3nosA1 GLU 434 HB3 -0.21 0.16 0.02 -0.04 1.99 1.91 3nosA1 GLU 434 HG2 -0.42 0.02 0.03 -0.04 2.34 1.93 3nosA1 GLU 434 HG3 -0.83 0.01 -0.06 -0.04 2.34 1.43 3nosA1 GLN 435 H -0.11 0.48 -0.29 -0.55 8.47 8.00 3nosA1 GLN 435 HA -0.06 -0.15 0.49 -0.75 4.36 3.88 3nosA1 GLN 435 HB2 -0.07 0.14 0.11 -0.04 2.15 2.28 3nosA1 GLN 435 HB3 -0.05 0.11 0.11 -0.04 2.02 2.15 3nosA1 GLN 435 HG2 -0.04 -0.02 -0.03 -0.04 2.40 2.27 3nosA1 GLN 435 HG3 -0.03 0.02 -0.07 -0.04 2.39 2.26 3nosA1 GLN 435 HE21 -0.02 0.33 -0.06 -0.04 6.97 7.18 3nosA1 GLN 435 HE22 -0.02 -0.01 0.04 -0.04 7.69 7.67 3nosA1 LYS 436 H -0.05 0.38 -0.23 -0.55 8.42 7.97 3nosA1 LYS 436 HA -0.03 0.02 0.41 -0.75 4.32 3.97 3nosA1 LYS 436 HB2 -0.02 0.18 0.20 -0.04 1.87 2.19 3nosA1 LYS 436 HB3 -0.01 -0.04 0.03 -0.04 1.79 1.72 3nosA1 LYS 436 HG2 -0.02 -0.06 0.05 -0.04 1.46 1.40 3nosA1 LYS 436 HG3 -0.02 0.02 0.07 -0.04 1.46 1.49 3nosA1 LYS 436 HD2 -0.01 -0.03 0.02 -0.04 1.69 1.64 3nosA1 LYS 436 HD3 -0.01 -0.07 0.01 -0.04 1.68 1.56 3nosA1 LYS 436 HE2 -0.02 0.24 -0.12 -0.04 2.99 3.05 3nosA1 LYS 436 HE3 -0.01 0.01 0.04 -0.04 2.99 2.99 3nosA1 ALA 437 H -0.03 0.29 -0.12 -0.55 8.40 7.99 3nosA1 ALA 437 HA 0.00 0.06 0.55 -0.75 4.34 4.20 3nosA1 ALA 437 HB3 0.01 -0.03 0.11 -0.04 1.41 1.46 3nosA1 ARG 438 H -0.05 0.59 0.19 -0.55 8.46 8.63 3nosA1 ARG 438 HA -0.03 0.21 0.97 -0.75 4.34 4.74 3nosA1 ARG 438 HB2 -0.06 0.13 0.00 -0.04 1.90 1.94 3nosA1 ARG 438 HB3 -0.03 -0.05 0.09 -0.04 1.80 1.78 3nosA1 ARG 438 HG2 -0.04 -0.00 -0.07 -0.04 1.67 1.51 3nosA1 ARG 438 HG3 -0.05 -0.13 -0.23 -0.04 1.67 1.22 3nosA1 ARG 438 HD2 -0.18 -0.04 -0.02 -0.04 3.22 2.93 3nosA1 ARG 438 HD3 -0.11 0.12 0.01 -0.04 3.22 3.19 3nosA1 GLY 439 H -0.05 0.31 -0.06 -0.55 8.43 8.08 3nosA1 GLY 439 HA2 -0.05 0.20 0.48 -0.51 4.01 4.13 3nosA1 GLY 439 HA3 -0.07 -0.01 0.49 -0.51 4.01 3.91 3nosA1 GLY 440 H -0.06 0.33 -0.11 -0.55 8.43 8.05 3nosA1 GLY 440 HA2 -0.01 -0.01 0.22 -0.51 4.01 3.70 3nosA1 GLY 440 HA3 0.04 0.01 0.66 -0.51 4.01 4.20 3nosA1 CYS 441 H 0.05 0.17 0.03 -0.55 8.50 8.20 3nosA1 CYS 441 HA -0.09 0.24 0.64 -0.75 4.58 4.61 3nosA1 CYS 441 HB2 -0.24 0.02 -0.28 -0.04 2.97 2.43 3nosA1 CYS 441 HB3 -0.13 -0.10 -0.01 -0.04 2.97 2.68 3nosA1 PRO 442 HA -0.63 0.17 0.78 -0.51 4.44 4.25 3nosA1 PRO 442 HB2 -0.40 0.10 0.15 -0.04 2.28 2.09 3nosA1 PRO 442 HB3 -1.32 -0.08 0.10 -0.04 2.02 0.68 3nosA1 PRO 442 HG2 -0.17 0.12 0.10 -0.04 2.03 2.04 3nosA1 PRO 442 HG3 -0.22 0.03 0.10 -0.04 2.03 1.90 3nosA1 PRO 442 HD2 -0.14 0.15 0.15 -0.04 3.68 3.81 3nosA1 PRO 442 HD3 -0.17 0.06 -0.02 -0.04 3.65 3.48 3nosA1 ALA 443 H -0.06 0.55 0.39 -0.55 8.40 8.73 3nosA1 ALA 443 HA 0.06 0.34 0.96 -0.75 4.34 4.94 3nosA1 ALA 443 HB3 0.25 -0.02 -0.10 -0.04 1.41 1.50 3nosA1 ASP 444 H 0.03 0.66 0.02 -0.55 8.40 8.57 3nosA1 ASP 444 HA 0.10 0.12 0.73 -0.75 4.63 4.82 3nosA1 ASP 444 HB2 -0.04 0.04 -0.12 -0.04 2.71 2.56 3nosA1 ASP 444 HB3 0.01 -0.02 0.05 -0.04 2.70 2.70 3nosA1 TRP 445 H 0.31 0.28 -0.02 -0.55 7.97 7.98 3nosA1 TRP 445 HA 0.04 0.08 0.24 -0.75 4.62 4.22 3nosA1 TRP 445 HB2 0.02 0.04 0.12 -0.04 3.23 3.36 3nosA1 TRP 445 HB3 0.01 -0.04 0.06 -0.04 3.23 3.21 3nosA1 TRP 445 HD1 0.02 0.07 0.08 -0.04 7.22 7.34 3nosA1 TRP 445 HE1 -0.12 0.26 0.10 -0.04 10.20 10.41 3nosA1 TRP 445 HE3 -0.04 -0.02 -0.34 -0.04 7.59 7.15 3nosA1 TRP 445 HZ2 -1.24 0.17 0.12 -0.04 7.44 6.45 3nosA1 TRP 445 HZ3 -0.09 -0.02 -0.08 -0.04 7.13 6.90 3nosA1 TRP 445 HH2 -0.64 -0.07 -0.05 -0.04 7.19 6.39 3nosA1 ALA 446 H 0.38 0.09 -0.27 -0.55 8.40 8.05 3nosA1 ALA 446 HA 0.28 0.05 0.30 -0.75 4.34 4.21 3nosA1 ALA 446 HB3 0.31 0.01 -0.01 -0.04 1.41 1.67 3nosA1 TRP 447 H 0.35 0.40 -0.28 -0.55 7.97 7.90 3nosA1 TRP 447 HA -0.07 0.17 0.88 -0.75 4.62 4.85 3nosA1 TRP 447 HB2 -0.02 0.00 0.12 -0.04 3.23 3.28 3nosA1 TRP 447 HB3 -0.05 0.08 0.08 -0.04 3.23 3.30 3nosA1 TRP 447 HD1 0.02 -0.14 -0.26 -0.04 7.22 6.80 3nosA1 TRP 447 HE1 -0.01 0.04 -0.10 -0.04 10.20 10.09 3nosA1 TRP 447 HE3 -0.01 0.07 0.04 -0.04 7.59 7.66 3nosA1 TRP 447 HZ2 -0.10 -0.01 0.01 -0.04 7.44 7.31 3nosA1 TRP 447 HZ3 0.04 -0.04 -0.00 -0.04 7.13 7.09 3nosA1 TRP 447 HH2 0.01 -0.03 -0.00 -0.04 7.19 7.13 3nosA1 ILE 448 H -0.00 0.39 -0.02 -0.55 8.25 8.06 3nosA1 ILE 448 HA -0.20 -0.01 0.25 -0.75 4.18 3.47 3nosA1 ILE 448 HB -0.25 0.01 -0.04 -0.04 1.89 1.57 3nosA1 ILE 448 HG12 -0.09 0.07 -0.12 -0.04 1.49 1.31 3nosA1 ILE 448 HG13 -0.20 -0.03 -0.16 -0.04 1.21 0.77 3nosA1 ILE 448 HG23 -0.41 -0.03 -0.19 -0.04 0.93 0.26 3nosA1 ILE 448 HD13 -0.60 0.04 -0.31 -0.04 0.88 -0.03 3nosA1 VAL 449 H -0.41 0.47 -0.15 -0.55 8.24 7.60 3nosA1 VAL 449 HA -0.30 -0.04 0.42 -0.75 4.13 3.45 3nosA1 VAL 449 HB -0.63 0.08 0.01 -0.04 2.12 1.54 3nosA1 VAL 449 HG13 -0.22 0.01 -0.12 -0.04 0.97 0.60 3nosA1 VAL 449 HG23 -1.84 -0.02 -0.10 -0.04 0.95 -1.04 3nosA1 PRO 450 HA -0.16 0.17 0.46 -0.51 4.44 4.40 3nosA1 PRO 450 HB2 -0.28 -0.05 0.07 -0.04 2.28 1.98 3nosA1 PRO 450 HB3 -0.11 -0.06 0.16 -0.04 2.02 1.96 3nosA1 PRO 450 HG2 -0.09 0.05 0.02 -0.04 2.03 1.97 3nosA1 PRO 450 HG3 -0.01 -0.03 0.08 -0.04 2.03 2.02 3nosA1 PRO 450 HD2 -0.12 0.02 0.25 -0.04 3.68 3.79 3nosA1 PRO 450 HD3 -0.10 0.25 0.26 -0.04 3.65 4.02 3nosA1 PRO 451 HA -0.14 0.16 0.44 -0.51 4.44 4.38 3nosA1 PRO 451 HB2 -0.16 -0.03 0.08 -0.04 2.28 2.14 3nosA1 PRO 451 HB3 -0.18 0.11 0.12 -0.04 2.02 2.03 3nosA1 PRO 451 HG2 -0.20 -0.09 -0.00 -0.04 2.03 1.70 3nosA1 PRO 451 HG3 -0.18 0.03 0.01 -0.04 2.03 1.85 3nosA1 PRO 451 HD2 -0.19 -0.04 0.21 -0.04 3.68 3.63 3nosA1 PRO 451 HD3 -0.19 0.30 0.16 -0.04 3.65 3.89 3nosA1 ILE 452 H -0.23 0.26 -0.62 -0.55 8.25 7.11 3nosA1 ILE 452 HA -0.12 0.13 0.51 -0.75 4.18 3.95 3nosA1 ILE 452 HB -0.14 -0.02 0.03 -0.04 1.89 1.72 3nosA1 ILE 452 HG12 -0.36 -0.06 -0.11 -0.04 1.49 0.92 3nosA1 ILE 452 HG13 -0.60 0.00 -0.14 -0.04 1.21 0.42 3nosA1 ILE 452 HG23 -0.13 0.02 -0.10 -0.04 0.93 0.68 3nosA1 ILE 452 HD13 -0.19 -0.00 -0.09 -0.04 0.88 0.55 3nosA1 SER 453 H -0.07 0.17 0.09 -0.55 8.46 8.10 3nosA1 SER 453 HA -0.03 0.03 0.28 -0.75 4.49 4.02 3nosA1 SER 453 HB2 0.06 0.13 -0.18 -0.04 3.95 3.92 3nosA1 SER 453 HB3 0.12 -0.01 0.15 -0.04 3.93 4.16 3nosA1 GLY 454 H -0.06 0.09 -0.34 -0.55 8.43 7.57 3nosA1 GLY 454 HA2 -0.03 0.14 0.28 -0.51 4.01 3.89 3nosA1 GLY 454 HA3 0.03 0.10 0.26 -0.51 4.01 3.89 3nosA1 SER 455 H -0.39 0.07 -0.10 -0.55 8.46 7.48 3nosA1 SER 455 HA -0.89 0.13 0.40 -0.75 4.49 3.38 3nosA1 SER 455 HB2 -0.51 0.06 0.08 -0.04 3.95 3.54 3nosA1 SER 455 HB3 -1.26 -0.01 0.05 -0.04 3.93 2.67 3nosA1 LEU 456 H -0.04 0.30 -0.57 -0.55 8.37 7.52 3nosA1 LEU 456 HA 0.08 0.09 0.57 -0.75 4.35 4.34 3nosA1 LEU 456 HB2 0.15 0.14 0.09 -0.04 1.64 1.98 3nosA1 LEU 456 HB3 0.14 -0.04 0.12 -0.04 1.64 1.82 3nosA1 LEU 456 HG 0.01 -0.14 -0.04 -0.04 1.64 1.43 3nosA1 LEU 456 HD13 0.09 -0.01 0.01 -0.04 0.93 0.98 3nosA1 LEU 456 HD23 0.01 0.01 -0.11 -0.04 0.89 0.76 3nosA1 THR 457 H 0.09 0.45 -0.12 -0.55 8.28 8.14 3nosA1 THR 457 HA 0.16 0.16 0.80 -0.75 4.39 4.76 3nosA1 THR 457 HB 0.09 -0.04 0.13 -0.04 4.32 4.45 3nosA1 THR 457 HG23 0.06 0.02 -0.08 -0.04 1.22 1.17 3nosA1 PRO 458 HA 0.29 0.11 0.29 -0.51 4.44 4.62 3nosA1 PRO 458 HB2 0.14 0.04 -0.01 -0.04 2.28 2.41 3nosA1 PRO 458 HB3 0.12 0.05 0.06 -0.04 2.02 2.21 3nosA1 PRO 458 HG2 0.14 0.07 -0.08 -0.04 2.03 2.13 3nosA1 PRO 458 HG3 0.11 0.06 -0.01 -0.04 2.03 2.15 3nosA1 PRO 458 HD2 0.13 0.05 0.18 -0.04 3.68 4.00 3nosA1 PRO 458 HD3 0.13 0.19 0.20 -0.04 3.65 4.12 3nosA1 VAL 459 H 0.14 0.11 -0.22 -0.55 8.24 7.72 3nosA1 VAL 459 HA 0.18 0.10 0.30 -0.75 4.13 3.95 3nosA1 VAL 459 HB -0.07 0.05 -0.11 -0.04 2.12 1.95 3nosA1 VAL 459 HG13 0.19 0.01 -0.01 -0.04 0.97 1.12 3nosA1 VAL 459 HG23 -0.07 0.02 -0.10 -0.04 0.95 0.76 3nosA1 PHE 460 H 0.20 0.26 -0.33 -0.55 8.34 7.92 3nosA1 PHE 460 HA -0.09 0.05 0.34 -0.75 4.62 4.16 3nosA1 PHE 460 HB2 -0.10 0.13 -0.07 -0.04 3.15 3.07 3nosA1 PHE 460 HB3 -0.14 0.14 0.07 -0.04 3.06 3.08 3nosA1 PHE 460 HD2 -0.35 0.02 -0.28 -0.04 7.28 6.62 3nosA1 PHE 460 HE2 0.08 -0.00 -0.07 -0.04 7.38 7.34 3nosA1 PHE 460 HZ 0.06 -0.01 -0.05 -0.04 7.32 7.28 3nosA1 HIS 461 H 0.42 0.25 -0.33 -0.55 8.41 8.21 3nosA1 HIS 461 HA 0.39 0.10 0.38 -0.75 4.63 4.74 3nosA1 HIS 461 HB2 0.25 0.09 0.07 -0.04 3.26 3.63 3nosA1 HIS 461 HB3 0.32 -0.16 0.10 -0.04 3.20 3.40 3nosA1 HIS 461 HD2 0.22 0.11 -0.03 -0.04 6.97 7.22 3nosA1 HIS 461 HE1 0.12 -0.04 -0.02 -0.04 7.75 7.76 3nosA1 GLN 462 H 0.40 0.50 -0.77 -0.55 8.47 8.05 3nosA1 GLN 462 HA 0.27 0.02 1.06 -0.75 4.36 4.95 3nosA1 GLN 462 HB2 0.21 -0.06 -0.06 -0.04 2.15 2.20 3nosA1 GLN 462 HB3 0.25 0.12 0.11 -0.04 2.02 2.46 3nosA1 GLN 462 HG2 0.16 -0.08 -0.10 -0.04 2.40 2.33 3nosA1 GLN 462 HG3 0.20 0.22 -0.34 -0.04 2.39 2.43 3nosA1 GLN 462 HE21 0.03 -0.12 -0.30 -0.04 6.97 6.54 3nosA1 GLN 462 HE22 0.10 0.55 -0.05 -0.04 7.69 8.25 3nosA1 GLU 463 H 0.22 0.45 0.27 -0.55 8.60 8.99 3nosA1 GLU 463 HA 0.13 0.06 0.63 -0.75 4.29 4.36 3nosA1 GLU 463 HB2 0.12 -0.13 0.19 -0.04 2.09 2.22 3nosA1 GLU 463 HB3 0.09 0.03 0.11 -0.04 1.99 2.18 3nosA1 GLU 463 HG2 0.15 -0.00 0.06 -0.04 2.34 2.50 3nosA1 GLU 463 HG3 0.40 0.14 0.14 -0.04 2.34 2.97 3nosA1 MET 464 H 0.13 0.18 0.24 -0.55 8.47 8.48 3nosA1 MET 464 HA 0.14 0.17 0.83 -0.75 4.52 4.91 3nosA1 MET 464 HB2 0.31 -0.12 0.01 -0.04 2.15 2.30 3nosA1 MET 464 HB3 0.19 0.12 -0.02 -0.04 2.03 2.28 3nosA1 MET 464 HG2 0.25 0.04 -0.15 -0.04 2.63 2.73 3nosA1 MET 464 HG3 0.34 0.13 -0.66 -0.04 2.56 2.33 3nosA1 MET 464 HE3 0.11 0.03 -0.10 -0.04 2.10 2.11 3nosA1 VAL 465 H 0.13 0.29 0.22 -0.55 8.24 8.33 3nosA1 VAL 465 HA 0.11 0.13 0.89 -0.75 4.13 4.51 3nosA1 VAL 465 HB 0.34 -0.01 0.09 -0.04 2.12 2.50 3nosA1 VAL 465 HG13 0.13 0.02 -0.05 -0.04 0.97 1.02 3nosA1 VAL 465 HG23 0.09 0.01 -0.14 -0.04 0.95 0.87 3nosA1 ASN 466 H 0.08 0.16 0.16 -0.55 8.53 8.39 3nosA1 ASN 466 HA -0.14 0.11 1.04 -0.75 4.76 5.02 3nosA1 ASN 466 HB2 0.02 0.08 0.06 -0.04 2.88 2.99 3nosA1 ASN 466 HB3 -0.04 -0.06 0.13 -0.04 2.79 2.78 3nosA1 ASN 466 HD21 0.02 0.03 -0.08 -0.04 7.03 6.96 3nosA1 ASN 466 HD22 0.03 -0.06 0.00 -0.04 7.74 7.67 3nosA1 TYR 467 H -0.52 0.31 0.21 -0.55 8.29 7.74 3nosA1 TYR 467 HA -0.60 0.11 0.60 -0.75 4.56 3.91 3nosA1 TYR 467 HB2 -0.13 -0.01 0.05 -0.04 3.06 2.93 3nosA1 TYR 467 HB3 -0.15 0.09 -0.05 -0.04 2.98 2.83 3nosA1 TYR 467 HD2 -0.05 -0.03 -0.53 -0.04 7.15 6.50 3nosA1 TYR 467 HE2 -0.02 0.04 -0.27 -0.04 6.85 6.56 3nosA1 PHE 468 H -0.07 0.19 0.15 -0.55 8.34 8.06 3nosA1 PHE 468 HA -0.02 0.23 1.02 -0.75 4.62 5.10 3nosA1 PHE 468 HB2 0.04 -0.03 0.19 -0.04 3.15 3.31 3nosA1 PHE 468 HB3 0.01 0.10 0.03 -0.04 3.06 3.15 3nosA1 PHE 468 HD2 -0.00 0.07 -0.11 -0.04 7.28 7.20 3nosA1 PHE 468 HE2 -0.02 0.03 -0.10 -0.04 7.38 7.25 3nosA1 PHE 468 HZ -0.00 0.00 -0.08 -0.04 7.32 7.20 3nosA1 LEU 469 H 0.11 0.29 0.17 -0.55 8.37 8.39 3nosA1 LEU 469 HA 0.11 0.11 0.74 -0.75 4.35 4.55 3nosA1 LEU 469 HB2 0.01 0.09 0.03 -0.04 1.64 1.73 3nosA1 LEU 469 HB3 0.04 0.05 0.02 -0.04 1.64 1.70 3nosA1 LEU 469 HG 0.19 -0.10 -0.21 -0.04 1.64 1.47 3nosA1 LEU 469 HD13 0.06 0.01 -0.09 -0.04 0.93 0.87 3nosA1 LEU 469 HD23 0.16 0.01 -0.15 -0.04 0.89 0.87 3nosA1 SER 470 H 0.05 0.25 0.13 -0.55 8.46 8.35 3nosA1 SER 470 HA -0.02 0.16 0.54 -0.75 4.49 4.42 3nosA1 SER 470 HB2 0.03 0.04 -0.19 -0.04 3.95 3.79 3nosA1 SER 470 HB3 0.05 -0.00 0.03 -0.04 3.93 3.97 3nosA1 PRO 471 HA -0.11 0.06 0.40 -0.51 4.44 4.29 3nosA1 PRO 471 HB2 -0.22 0.06 -0.04 -0.04 2.28 2.04 3nosA1 PRO 471 HB3 -0.25 0.07 0.23 -0.04 2.02 2.02 3nosA1 PRO 471 HG2 -0.08 0.00 0.17 -0.04 2.03 2.09 3nosA1 PRO 471 HG3 -0.07 -0.17 0.14 -0.04 2.03 1.89 3nosA1 PRO 471 HD2 -0.10 0.07 0.06 -0.04 3.68 3.67 3nosA1 PRO 471 HD3 0.09 0.18 0.67 -0.04 3.65 4.55 3nosA1 ALA 472 H -0.22 0.48 0.35 -0.55 8.40 8.46 3nosA1 ALA 472 HA -0.20 0.17 0.71 -0.75 4.34 4.26 3nosA1 ALA 472 HB3 -0.07 0.10 -0.09 -0.04 1.41 1.31 3nosA1 PHE 473 H 0.00 0.26 0.18 -0.55 8.34 8.22 3nosA1 PHE 473 HA -0.10 0.32 0.89 -0.75 4.62 4.97 3nosA1 PHE 473 HB2 -0.21 -0.03 0.09 -0.04 3.15 2.96 3nosA1 PHE 473 HB3 -0.14 0.00 -0.04 -0.04 3.06 2.84 3nosA1 PHE 473 HD2 -0.16 0.11 -0.24 -0.04 7.28 6.95 3nosA1 PHE 473 HE2 -0.21 0.03 -0.22 -0.04 7.38 6.94 3nosA1 PHE 473 HZ -0.37 0.00 -0.11 -0.04 7.32 6.79 3nosA1 ARG 474 H 0.03 0.69 0.31 -0.55 8.46 8.93 3nosA1 ARG 474 HA -0.19 0.14 0.86 -0.75 4.34 4.40 3nosA1 ARG 474 HB2 -0.03 0.00 -0.04 -0.04 1.90 1.79 3nosA1 ARG 474 HB3 -0.06 0.01 0.09 -0.04 1.80 1.81 3nosA1 ARG 474 HG2 -0.13 0.04 -0.18 -0.04 1.67 1.36 3nosA1 ARG 474 HG3 -0.08 -0.05 -0.61 -0.04 1.67 0.88 3nosA1 ARG 474 HD2 -0.06 -0.03 -0.17 -0.04 3.22 2.91 3nosA1 ARG 474 HD3 -0.05 -0.01 -0.17 -0.04 3.22 2.95 3nosA1 TYR 475 H 0.03 0.11 0.14 -0.55 8.29 8.02 3nosA1 TYR 475 HA 0.07 0.13 0.71 -0.75 4.56 4.71 3nosA1 TYR 475 HB2 0.13 -0.02 0.03 -0.04 3.06 3.17 3nosA1 TYR 475 HB3 0.13 0.03 0.07 -0.04 2.98 3.17 3nosA1 TYR 475 HD2 0.16 0.01 0.01 -0.04 7.15 7.29 3nosA1 TYR 475 HE2 -0.07 0.03 -0.00 -0.04 6.85 6.77 3nosA1 GLN 476 H 0.11 0.32 0.20 -0.55 8.47 8.56 3nosA1 GLN 476 HA -0.04 0.09 0.62 -0.75 4.36 4.29 3nosA1 GLN 476 HB2 -0.05 0.02 0.04 -0.04 2.15 2.12 3nosA1 GLN 476 HB3 0.00 -0.00 -0.29 -0.04 2.02 1.69 3nosA1 GLN 476 HG2 0.03 0.00 0.04 -0.04 2.40 2.44 3nosA1 GLN 476 HG3 -0.06 0.09 -0.17 -0.04 2.39 2.21 3nosA1 GLN 476 HE21 0.05 0.37 -0.06 -0.04 6.97 7.29 3nosA1 GLN 476 HE22 0.04 0.37 -0.24 -0.04 7.69 7.82 3nosA1 PRO 477 HA -0.27 -0.03 0.46 -0.51 4.44 4.09 3nosA1 PRO 477 HB2 -0.23 0.09 -0.06 -0.04 2.28 2.04 3nosA1 PRO 477 HB3 -0.23 -0.01 0.08 -0.04 2.02 1.81 3nosA1 PRO 477 HG2 -0.13 0.03 0.04 -0.04 2.03 1.93 3nosA1 PRO 477 HG3 -0.15 0.01 0.04 -0.04 2.03 1.89 3nosA1 PRO 477 HD2 -0.12 0.13 0.14 -0.04 3.68 3.79 3nosA1 PRO 477 HD3 -0.09 0.11 0.19 -0.04 3.65 3.81 3nosA1 ASP 478 H -0.49 0.01 0.17 -0.55 8.40 7.54 3nosA1 ASP 478 HA -0.75 0.21 0.48 -0.75 4.63 3.82 3nosA1 ASP 478 HB2 -1.17 -0.05 0.14 -0.04 2.71 1.59 3nosA1 ASP 478 HB3 -3.41 -0.06 0.05 -0.04 2.70 -0.77 3nosA1 PRO 479 HA -0.38 0.12 0.20 -0.51 4.44 3.87 3nosA1 PRO 479 HB2 -0.25 0.01 -0.06 -0.04 2.28 1.93 3nosA1 PRO 479 HB3 -0.27 0.08 0.00 -0.04 2.02 1.78 3nosA1 PRO 479 HG2 -2.14 -0.05 -0.00 -0.04 2.03 -0.20 3nosA1 PRO 479 HG3 -1.23 0.06 -0.06 -0.04 2.03 0.75 3nosA1 PRO 479 HD2 -1.37 0.05 0.21 -0.04 3.68 2.53 3nosA1 PRO 479 HD3 -0.57 0.28 0.19 -0.04 3.65 3.51 3nosA1 TRP 480 H -1.38 0.07 -0.40 -0.55 7.97 5.71 3nosA1 TRP 480 HA -0.13 0.20 0.45 -0.75 4.62 4.38 3nosA1 TRP 480 HB2 -0.01 0.02 0.01 -0.04 3.23 3.20 3nosA1 TRP 480 HB3 -0.73 0.02 -0.04 -0.04 3.23 2.43 3nosA1 TRP 480 HD1 -0.07 0.01 -0.03 -0.04 7.22 7.09 3nosA1 TRP 480 HE1 -0.08 -0.02 -0.03 -0.04 10.20 10.03 3nosA1 TRP 480 HE3 -2.18 0.00 -0.03 -0.04 7.59 5.34 3nosA1 TRP 480 HZ2 -0.08 -0.04 -0.00 -0.04 7.44 7.27 3nosA1 TRP 480 HZ3 -0.36 0.15 0.09 -0.04 7.13 6.97 3nosA1 TRP 480 HH2 -0.10 0.05 0.03 -0.04 7.19 7.13