============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 50 rings ring int. center anis. iso. HIS 4 0.900 7.043 23.340 -42.009 -99.200 -91.000 PHE 12 1.000 8.701 9.759 -21.630 -99.200 -91.000 PHE 18 1.000 -2.686 10.635 -17.341 -99.200 -91.000 HIS 19 0.900 6.067 10.705 -19.220 -99.200 -91.000 TYR 21 0.840 3.897 14.250 -23.790 -99.200 -91.000 PHE 23 1.000 1.575 23.724 -29.430 -99.200 -91.000 TRP 25 1.040 2.222 30.018 -32.677 -99.200 -91.000 TRP6 25 1.020 -0.119 30.276 -32.901 -99.200 -91.000 TYR 29 0.840 10.373 31.360 -29.715 -99.200 -91.000 TRP 32 1.040 6.494 21.090 -30.803 -99.200 -91.000 TRP6 32 1.020 7.291 22.180 -32.760 -99.200 -91.000 TYR 33 0.840 9.892 24.101 -23.771 -99.200 -91.000 HIS 40 0.900 12.309 20.335 -33.880 -99.200 -91.000 TRP 58 1.040 -6.841 10.750 -36.092 -99.200 -91.000 TRP6 58 1.020 -5.534 10.187 -37.972 -99.200 -91.000 TRP 66 1.040 2.656 9.384 -40.420 -99.200 -91.000 TRP6 66 1.020 0.571 10.456 -40.199 -99.200 -91.000 TYR 70 0.840 -7.763 0.124 -36.185 -99.200 -91.000 TYR 77 0.840 -11.589 3.249 -23.652 -99.200 -91.000 TYR 80 0.840 -6.047 13.938 -24.661 -99.200 -91.000 TRP 82 1.040 -2.734 18.909 -15.827 -99.200 -91.000 TRP6 82 1.020 -1.058 20.196 -16.853 -99.200 -91.000 TYR 85 0.840 -3.266 30.575 -24.696 -99.200 -91.000 PHE 93 1.000 -7.878 27.418 -21.947 -99.200 -91.000 PHE 94 1.000 -5.492 23.630 -14.528 -99.200 -91.000 PHE 97 1.000 -9.518 18.231 -20.537 -99.200 -91.000 TYR 100 0.840 -19.965 18.936 -23.407 -99.200 -91.000 TRP 105 1.040 -13.182 22.563 -23.354 -99.200 -91.000 TRP6 105 1.020 -11.122 22.390 -24.477 -99.200 -91.000 TYR 111 0.840 -17.726 16.105 -38.567 -99.200 -91.000 PHE 117 1.000 -8.442 12.610 -39.775 -99.200 -91.000 TRP 121 1.040 -14.751 13.490 -36.329 -99.200 -91.000 TRP6 121 1.020 -12.635 12.762 -35.535 -99.200 -91.000 PHE 128 1.000 -15.599 15.394 -19.920 -99.200 -91.000 TYR 143 0.840 -15.620 -7.787 -40.249 -99.200 -91.000 PHE 146 1.000 -12.690 -0.301 -37.230 -99.200 -91.000 TYR 151 0.840 -14.089 18.171 -24.896 -99.200 -91.000 TYR 157 0.840 -8.254 29.498 -26.375 -99.200 -91.000 TYR 159 0.840 1.946 34.985 -32.397 -99.200 -91.000 TYR 162 0.840 -1.498 27.211 -27.410 -99.200 -91.000 PHE 178 1.000 -2.700 20.307 -26.615 -99.200 -91.000 PHE 179 1.000 -5.578 18.794 -34.027 -99.200 -91.000 TYR 181 0.840 -7.798 22.844 -38.795 -99.200 -91.000 HIS 186 0.900 -12.512 26.144 -38.044 -99.200 -91.000 TRP 190 1.040 -4.085 23.158 -42.448 -99.200 -91.000 TRP6 190 1.020 -3.286 21.538 -43.962 -99.200 -91.000 PHE 197 1.000 2.291 11.650 -27.507 -99.200 -91.000 PHE 207 1.000 7.732 17.445 -30.470 -99.200 -91.000 TYR 209 0.840 6.373 24.588 -38.433 -99.200 -91.000 TYR 210 0.840 0.427 20.517 -42.053 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ajoB1 VAL 1 HA -0.04 -0.13 0.24 -0.75 4.13 3.45 1ajoB1 VAL 1 HB 0.05 0.00 0.08 -0.04 2.12 2.21 1ajoB1 VAL 1 HG13 0.01 -0.02 -0.13 -0.04 0.97 0.78 1ajoB1 VAL 1 HG23 0.01 -0.02 0.05 -0.04 0.95 0.95 1ajoB1 GLY 2 H -0.13 0.21 0.18 -0.55 8.43 8.14 1ajoB1 GLY 2 HA2 -0.29 0.14 0.74 -0.51 4.01 4.09 1ajoB1 GLY 2 HA3 0.10 -0.04 0.36 -0.51 4.01 3.91 1ajoB1 GLY 3 H -0.90 0.15 0.17 -0.55 8.43 7.30 1ajoB1 GLY 3 HA2 -0.36 -0.06 0.35 -0.51 4.01 3.43 1ajoB1 GLY 3 HA3 -0.30 0.19 0.81 -0.51 4.01 4.20 1ajoB1 HIS 4 H -0.51 0.04 0.10 -0.55 8.41 7.49 1ajoB1 HIS 4 HA -0.21 0.28 0.96 -0.75 4.63 4.91 1ajoB1 HIS 4 HB2 -0.69 -0.12 0.14 -0.04 3.26 2.56 1ajoB1 HIS 4 HB3 -0.17 0.02 0.14 -0.04 3.20 3.14 1ajoB1 HIS 4 HD2 -0.14 -0.02 -0.09 -0.04 6.97 6.67 1ajoB1 HIS 4 HE1 -0.36 0.12 -0.26 -0.04 7.75 7.21 1ajoB1 GLU 5 H -0.19 0.09 -0.15 -0.55 8.60 7.80 1ajoB1 GLU 5 HA -0.14 0.18 0.56 -0.75 4.29 4.14 1ajoB1 GLU 5 HB2 -0.14 -0.01 0.05 -0.04 2.09 1.95 1ajoB1 GLU 5 HB3 -0.12 0.02 -0.08 -0.04 1.99 1.77 1ajoB1 GLU 5 HG2 -0.20 0.01 -0.04 -0.04 2.34 2.07 1ajoB1 GLU 5 HG3 -0.16 -0.01 -0.01 -0.04 2.34 2.12 1ajoB1 LYS 6 H -0.18 0.65 0.41 -0.55 8.42 8.74 1ajoB1 LYS 6 HA -0.18 0.11 0.81 -0.75 4.32 4.31 1ajoB1 LYS 6 HB2 -0.27 0.09 -0.06 -0.04 1.87 1.58 1ajoB1 LYS 6 HB3 -0.45 -0.05 0.15 -0.04 1.79 1.41 1ajoB1 LYS 6 HG2 -1.45 -0.02 -0.01 -0.04 1.46 -0.07 1ajoB1 LYS 6 HG3 -0.49 -0.03 -0.22 -0.04 1.46 0.67 1ajoB1 LYS 6 HD2 -0.21 -0.03 0.10 -0.04 1.69 1.52 1ajoB1 LYS 6 HD3 -0.18 0.01 0.08 -0.04 1.68 1.55 1ajoB1 LYS 6 HE2 -0.18 -0.02 0.04 -0.04 2.99 2.79 1ajoB1 LYS 6 HE3 -0.18 0.02 -0.03 -0.04 2.99 2.76 1ajoB1 VAL 7 H -0.17 0.19 0.16 -0.55 8.24 7.87 1ajoB1 VAL 7 HA -0.29 0.28 1.14 -0.75 4.13 4.50 1ajoB1 VAL 7 HB -0.11 -0.02 0.15 -0.04 2.12 2.10 1ajoB1 VAL 7 HG13 -0.14 0.00 -0.11 -0.04 0.97 0.68 1ajoB1 VAL 7 HG23 -0.08 -0.01 -0.08 -0.04 0.95 0.74 1ajoB1 ILE 8 H -0.39 0.59 0.36 -0.55 8.25 8.25 1ajoB1 ILE 8 HA -0.15 0.14 0.99 -0.75 4.18 4.41 1ajoB1 ILE 8 HB -0.40 -0.04 0.07 -0.04 1.89 1.48 1ajoB1 ILE 8 HG12 -0.26 -0.09 -0.40 -0.04 1.49 0.70 1ajoB1 ILE 8 HG13 0.06 -0.00 -0.13 -0.04 1.21 1.10 1ajoB1 ILE 8 HG23 -0.03 -0.00 -0.27 -0.04 0.93 0.58 1ajoB1 ILE 8 HD13 -0.04 0.03 0.04 -0.04 0.88 0.86 1ajoB1 SER 9 H -0.09 0.14 0.18 -0.55 8.46 8.14 1ajoB1 SER 9 HA -0.13 0.12 0.70 -0.75 4.49 4.43 1ajoB1 SER 9 HB2 -0.07 0.01 0.13 -0.04 3.95 3.97 1ajoB1 SER 9 HB3 -0.06 0.02 0.23 -0.04 3.93 4.08 1ajoB1 LEU 10 H -0.21 0.66 0.40 -0.55 8.37 8.67 1ajoB1 LEU 10 HA -0.24 0.17 0.86 -0.75 4.35 4.37 1ajoB1 LEU 10 HB2 -0.63 0.13 0.08 -0.04 1.64 1.18 1ajoB1 LEU 10 HB3 -1.54 -0.04 0.01 -0.04 1.64 0.02 1ajoB1 LEU 10 HG -0.22 -0.00 -0.22 -0.04 1.64 1.16 1ajoB1 LEU 10 HD13 -0.07 -0.00 -0.17 -0.04 0.93 0.64 1ajoB1 LEU 10 HD23 0.00 -0.01 -0.07 -0.04 0.89 0.77 1ajoB1 GLY 11 H -0.16 0.10 0.03 -0.55 8.43 7.86 1ajoB1 GLY 11 HA2 -0.02 -0.04 0.30 -0.51 4.01 3.73 1ajoB1 GLY 11 HA3 0.01 0.12 0.41 -0.51 4.01 4.04 1ajoB1 PHE 12 H -0.41 0.18 -0.31 -0.55 8.34 7.25 1ajoB1 PHE 12 HA 0.01 0.10 0.46 -0.75 4.62 4.43 1ajoB1 PHE 12 HB2 0.04 -0.04 -0.01 -0.04 3.15 3.10 1ajoB1 PHE 12 HB3 0.05 0.12 -0.03 -0.04 3.06 3.16 1ajoB1 PHE 12 HD2 -0.07 0.01 -0.49 -0.04 7.28 6.69 1ajoB1 PHE 12 HE2 -0.25 0.01 -0.08 -0.04 7.38 7.02 1ajoB1 PHE 12 HZ -0.24 -0.05 -0.06 -0.04 7.32 6.93 1ajoB1 ASP 13 H 0.20 0.19 0.08 -0.55 8.40 8.32 1ajoB1 ASP 13 HA 0.03 0.17 0.73 -0.75 4.63 4.80 1ajoB1 ASP 13 HB2 0.04 0.02 0.05 -0.04 2.71 2.77 1ajoB1 ASP 13 HB3 0.06 0.01 0.18 -0.04 2.70 2.92 1ajoB1 ALA 14 H 0.03 0.74 0.29 -0.55 8.40 8.92 1ajoB1 ALA 14 HA 0.21 0.05 0.32 -0.75 4.34 4.16 1ajoB1 ALA 14 HB3 -0.13 0.01 0.14 -0.04 1.41 1.38 1ajoB1 SER 15 H -0.05 -0.02 -0.30 -0.55 8.46 7.55 1ajoB1 SER 15 HA -0.18 0.24 0.60 -0.75 4.49 4.39 1ajoB1 SER 15 HB2 -0.11 0.02 0.14 -0.04 3.95 3.97 1ajoB1 SER 15 HB3 -0.12 0.01 -0.02 -0.04 3.93 3.75 1ajoB1 LYS 16 H 0.01 0.38 -0.29 -0.55 8.42 7.96 1ajoB1 LYS 16 HA -0.04 0.09 0.45 -0.75 4.32 4.07 1ajoB1 LYS 16 HB2 0.04 0.11 0.10 -0.04 1.87 2.08 1ajoB1 LYS 16 HB3 0.01 -0.03 0.11 -0.04 1.79 1.83 1ajoB1 LYS 16 HG2 -0.01 0.01 -0.06 -0.04 1.46 1.36 1ajoB1 LYS 16 HG3 0.01 -0.06 0.01 -0.04 1.46 1.37 1ajoB1 LYS 16 HD2 0.03 -0.02 0.04 -0.04 1.69 1.70 1ajoB1 LYS 16 HD3 0.01 0.01 0.03 -0.04 1.68 1.69 1ajoB1 LYS 16 HE2 0.01 0.01 0.00 -0.04 2.99 2.96 1ajoB1 LYS 16 HE3 0.00 -0.00 -0.02 -0.04 2.99 2.93 1ajoB1 GLY 17 H -0.05 0.43 -0.15 -0.55 8.43 8.11 1ajoB1 GLY 17 HA2 -0.10 0.04 0.34 -0.51 4.01 3.78 1ajoB1 GLY 17 HA3 -0.05 0.02 0.30 -0.51 4.01 3.77 1ajoB1 PHE 18 H 0.18 0.08 0.10 -0.55 8.34 8.15 1ajoB1 PHE 18 HA -0.03 0.30 0.66 -0.75 4.62 4.79 1ajoB1 PHE 18 HB2 -0.07 -0.03 0.11 -0.04 3.15 3.12 1ajoB1 PHE 18 HB3 -0.08 -0.01 -0.00 -0.04 3.06 2.92 1ajoB1 PHE 18 HD2 -0.08 -0.04 -0.20 -0.04 7.28 6.92 1ajoB1 PHE 18 HE2 -0.07 -0.02 -0.24 -0.04 7.38 7.00 1ajoB1 PHE 18 HZ -0.06 -0.02 -0.19 -0.04 7.32 7.00 1ajoB1 HIS 19 H 0.14 0.44 0.40 -0.55 8.41 8.85 1ajoB1 HIS 19 HA -0.11 0.12 0.55 -0.75 4.63 4.44 1ajoB1 HIS 19 HB2 -0.14 0.04 0.11 -0.04 3.26 3.23 1ajoB1 HIS 19 HB3 -0.33 -0.06 0.15 -0.04 3.20 2.92 1ajoB1 HIS 19 HD2 -0.08 0.27 -0.25 -0.04 6.97 6.86 1ajoB1 HIS 19 HE1 -1.22 -0.02 -0.09 -0.04 7.75 6.38 1ajoB1 THR 20 H -0.08 0.11 0.20 -0.55 8.28 7.96 1ajoB1 THR 20 HA -0.15 0.35 1.19 -0.75 4.39 5.03 1ajoB1 THR 20 HB 0.06 -0.13 0.16 -0.04 4.32 4.36 1ajoB1 THR 20 HG23 0.11 0.01 -0.15 -0.04 1.22 1.15 1ajoB1 TYR 21 H 0.09 0.84 0.46 -0.55 8.29 9.13 1ajoB1 TYR 21 HA 0.29 0.24 1.07 -0.75 4.56 5.40 1ajoB1 TYR 21 HB2 0.24 -0.01 0.12 -0.04 3.06 3.37 1ajoB1 TYR 21 HB3 0.39 0.01 0.14 -0.04 2.98 3.48 1ajoB1 TYR 21 HD2 0.28 0.06 0.02 -0.04 7.15 7.46 1ajoB1 TYR 21 HE2 0.20 0.09 -0.00 -0.04 6.85 7.10 1ajoB1 ALA 22 H 0.45 0.49 0.38 -0.55 8.40 9.17 1ajoB1 ALA 22 HA 0.16 0.26 0.79 -0.75 4.34 4.79 1ajoB1 ALA 22 HB3 0.20 -0.02 -0.13 -0.04 1.41 1.42 1ajoB1 PHE 23 H -0.09 0.56 0.36 -0.55 8.34 8.62 1ajoB1 PHE 23 HA -0.10 0.28 1.12 -0.75 4.62 5.17 1ajoB1 PHE 23 HB2 -0.77 0.02 -0.01 -0.04 3.15 2.35 1ajoB1 PHE 23 HB3 -0.75 0.00 -0.01 -0.04 3.06 2.27 1ajoB1 PHE 23 HD2 0.20 0.01 -0.22 -0.04 7.28 7.23 1ajoB1 PHE 23 HE2 -0.22 0.04 -0.13 -0.04 7.38 7.03 1ajoB1 PHE 23 HZ -0.35 -0.02 -0.11 -0.04 7.32 6.79 1ajoB1 ASP 24 H 0.21 0.92 0.38 -0.55 8.40 9.36 1ajoB1 ASP 24 HA 0.33 0.15 0.94 -0.75 4.63 5.29 1ajoB1 ASP 24 HB2 0.36 -0.01 0.07 -0.04 2.71 3.09 1ajoB1 ASP 24 HB3 0.36 -0.09 0.20 -0.04 2.70 3.13 1ajoB1 TRP 25 H 0.57 0.79 0.26 -0.55 7.97 9.05 1ajoB1 TRP 25 HA 0.00 0.20 1.02 -0.75 4.62 5.09 1ajoB1 TRP 25 HB2 0.20 -0.04 -0.04 -0.04 3.23 3.32 1ajoB1 TRP 25 HB3 0.41 0.02 0.18 -0.04 3.23 3.81 1ajoB1 TRP 25 HD1 -0.03 0.14 0.02 -0.04 7.22 7.31 1ajoB1 TRP 25 HE1 0.06 0.43 -0.15 -0.04 10.20 10.49 1ajoB1 TRP 25 HE3 0.27 0.08 -0.24 -0.04 7.59 7.66 1ajoB1 TRP 25 HZ2 -0.13 -0.12 -0.64 -0.04 7.44 6.50 1ajoB1 TRP 25 HZ3 0.03 0.12 -0.13 -0.04 7.13 7.10 1ajoB1 TRP 25 HH2 -0.13 0.18 -0.58 -0.04 7.19 6.62 1ajoB1 GLN 26 H -0.01 0.63 0.30 -0.55 8.47 8.85 1ajoB1 GLN 26 HA -0.47 0.12 0.81 -0.75 4.36 4.06 1ajoB1 GLN 26 HB2 -1.37 0.00 -0.01 -0.04 2.15 0.73 1ajoB1 GLN 26 HB3 -0.63 -0.01 0.07 -0.04 2.02 1.40 1ajoB1 GLN 26 HG2 -0.04 -0.05 -0.45 -0.04 2.40 1.82 1ajoB1 GLN 26 HG3 -0.15 -0.00 -0.13 -0.04 2.39 2.07 1ajoB1 GLN 26 HE21 0.00 0.00 -0.11 -0.04 6.97 6.83 1ajoB1 GLN 26 HE22 0.08 -0.04 -0.20 -0.04 7.69 7.49 1ajoB1 PRO 27 HA -0.36 0.14 0.30 -0.51 4.44 4.02 1ajoB1 PRO 27 HB2 -0.32 -0.01 0.11 -0.04 2.28 2.02 1ajoB1 PRO 27 HB3 -0.34 0.05 0.11 -0.04 2.02 1.80 1ajoB1 PRO 27 HG2 -0.51 0.03 0.10 -0.04 2.03 1.61 1ajoB1 PRO 27 HG3 -1.39 0.06 0.11 -0.04 2.03 0.76 1ajoB1 PRO 27 HD2 -0.55 0.08 0.20 -0.04 3.68 3.37 1ajoB1 PRO 27 HD3 -1.07 0.12 0.25 -0.04 3.65 2.91 1ajoB1 GLY 28 H -0.35 -0.00 -0.23 -0.55 8.43 7.30 1ajoB1 GLY 28 HA2 -0.05 0.21 0.73 -0.51 4.01 4.39 1ajoB1 GLY 28 HA3 -0.06 -0.07 0.28 -0.51 4.01 3.66 1ajoB1 TYR 29 H -0.30 0.39 -0.07 -0.55 8.29 7.75 1ajoB1 TYR 29 HA -0.06 0.27 0.68 -0.75 4.56 4.69 1ajoB1 TYR 29 HB2 -0.07 -0.03 0.07 -0.04 3.06 2.99 1ajoB1 TYR 29 HB3 -0.04 0.07 -0.07 -0.04 2.98 2.89 1ajoB1 TYR 29 HD2 -0.03 0.03 -0.35 -0.04 7.15 6.76 1ajoB1 TYR 29 HE2 0.01 -0.00 -0.12 -0.04 6.85 6.70 1ajoB1 ILE 30 H 0.02 0.54 0.33 -0.55 8.25 8.58 1ajoB1 ILE 30 HA -0.07 0.30 0.90 -0.75 4.18 4.55 1ajoB1 ILE 30 HB -0.70 -0.06 0.10 -0.04 1.89 1.19 1ajoB1 ILE 30 HG12 -0.37 -0.02 0.04 -0.04 1.49 1.10 1ajoB1 ILE 30 HG13 -0.18 0.09 -0.27 -0.04 1.21 0.81 1ajoB1 ILE 30 HG23 -1.45 -0.01 -0.15 -0.04 0.93 -0.72 1ajoB1 ILE 30 HD13 -0.78 -0.01 -0.08 -0.04 0.88 -0.02 1ajoB1 LYS 31 H -0.03 0.55 0.31 -0.55 8.42 8.70 1ajoB1 LYS 31 HA -0.10 0.33 1.16 -0.75 4.32 4.95 1ajoB1 LYS 31 HB2 0.09 -0.03 0.17 -0.04 1.87 2.07 1ajoB1 LYS 31 HB3 -0.25 0.01 -0.03 -0.04 1.79 1.48 1ajoB1 LYS 31 HG2 -0.22 0.03 0.03 -0.04 1.46 1.26 1ajoB1 LYS 31 HG3 -0.30 -0.04 -0.19 -0.04 1.46 0.88 1ajoB1 LYS 31 HD2 -0.51 -0.01 -0.07 -0.04 1.69 1.06 1ajoB1 LYS 31 HD3 -0.10 -0.00 -0.06 -0.04 1.68 1.48 1ajoB1 LYS 31 HE2 -0.24 0.01 -0.06 -0.04 2.99 2.66 1ajoB1 LYS 31 HE3 -0.63 0.00 -0.08 -0.04 2.99 2.24 1ajoB1 TRP 32 H 0.11 0.60 0.39 -0.55 7.97 8.52 1ajoB1 TRP 32 HA 0.02 0.32 1.08 -0.75 4.62 5.28 1ajoB1 TRP 32 HB2 -0.49 -0.03 0.18 -0.04 3.23 2.84 1ajoB1 TRP 32 HB3 -0.98 0.02 -0.04 -0.04 3.23 2.20 1ajoB1 TRP 32 HD1 -0.18 0.03 -0.04 -0.04 7.22 6.99 1ajoB1 TRP 32 HE1 0.03 0.11 -0.05 -0.04 10.20 10.24 1ajoB1 TRP 32 HE3 -0.13 0.11 -0.20 -0.04 7.59 7.32 1ajoB1 TRP 32 HZ2 -0.08 0.08 -0.01 -0.04 7.44 7.38 1ajoB1 TRP 32 HZ3 -0.10 -0.00 -0.18 -0.04 7.13 6.81 1ajoB1 TRP 32 HH2 -0.05 0.01 -0.14 -0.04 7.19 6.97 1ajoB1 TYR 33 H 0.42 0.72 0.38 -0.55 8.29 9.26 1ajoB1 TYR 33 HA 0.22 0.29 0.94 -0.75 4.56 5.25 1ajoB1 TYR 33 HB2 0.17 -0.05 -0.11 -0.04 3.06 3.03 1ajoB1 TYR 33 HB3 0.15 -0.10 -0.37 -0.04 2.98 2.62 1ajoB1 TYR 33 HD2 0.11 0.04 -0.50 -0.04 7.15 6.76 1ajoB1 TYR 33 HE2 0.07 0.01 -0.16 -0.04 6.85 6.73 1ajoB1 VAL 34 H 0.31 0.61 0.20 -0.55 8.24 8.81 1ajoB1 VAL 34 HA 0.26 0.20 1.02 -0.75 4.13 4.86 1ajoB1 VAL 34 HB 0.27 0.04 0.17 -0.04 2.12 2.56 1ajoB1 VAL 34 HG13 0.32 0.01 -0.10 -0.04 0.97 1.16 1ajoB1 VAL 34 HG23 0.44 -0.00 -0.11 -0.04 0.95 1.24 1ajoB1 ASP 35 H 0.03 0.84 0.33 -0.55 8.40 9.05 1ajoB1 ASP 35 HA 0.07 -0.02 0.43 -0.75 4.63 4.36 1ajoB1 ASP 35 HB2 0.17 0.14 -0.07 -0.04 2.71 2.91 1ajoB1 ASP 35 HB3 0.09 0.02 0.26 -0.04 2.70 3.02 1ajoB1 GLY 36 H 0.15 0.09 -0.28 -0.55 8.43 7.84 1ajoB1 GLY 36 HA2 0.05 -0.02 0.17 -0.51 4.01 3.70 1ajoB1 GLY 36 HA3 0.08 0.10 0.28 -0.51 4.01 3.97 1ajoB1 VAL 37 H 0.23 0.38 -0.53 -0.55 8.24 7.76 1ajoB1 VAL 37 HA 0.20 0.12 0.80 -0.75 4.13 4.51 1ajoB1 VAL 37 HB 0.18 0.11 0.09 -0.04 2.12 2.46 1ajoB1 VAL 37 HG13 0.12 0.02 -0.14 -0.04 0.97 0.92 1ajoB1 VAL 37 HG23 0.13 0.04 -0.05 -0.04 0.95 1.03 1ajoB1 LEU 38 H 0.16 0.14 0.14 -0.55 8.37 8.26 1ajoB1 LEU 38 HA -0.31 0.05 0.15 -0.75 4.35 3.48 1ajoB1 LEU 38 HB2 0.04 -0.00 0.05 -0.04 1.64 1.69 1ajoB1 LEU 38 HB3 0.01 0.01 0.07 -0.04 1.64 1.69 1ajoB1 LEU 38 HG -0.09 -0.01 -0.07 -0.04 1.64 1.43 1ajoB1 LEU 38 HD13 -0.05 -0.02 -0.29 -0.04 0.93 0.54 1ajoB1 LEU 38 HD23 -0.58 0.04 -0.07 -0.04 0.89 0.24 1ajoB1 LYS 39 H -0.00 0.60 0.51 -0.55 8.42 8.98 1ajoB1 LYS 39 HA 0.13 0.20 1.01 -0.75 4.32 4.91 1ajoB1 LYS 39 HB2 0.34 0.02 0.03 -0.04 1.87 2.21 1ajoB1 LYS 39 HB3 0.29 -0.04 0.01 -0.04 1.79 2.00 1ajoB1 LYS 39 HG2 0.20 0.14 -0.19 -0.04 1.46 1.57 1ajoB1 LYS 39 HG3 0.27 -0.05 -0.04 -0.04 1.46 1.60 1ajoB1 LYS 39 HD2 0.12 -0.03 0.02 -0.04 1.69 1.76 1ajoB1 LYS 39 HD3 0.12 0.09 -0.00 -0.04 1.68 1.84 1ajoB1 LYS 39 HE2 0.13 -0.01 -0.07 -0.04 2.99 3.00 1ajoB1 LYS 39 HE3 0.14 -0.01 -0.00 -0.04 2.99 3.08 1ajoB1 HIS 40 H 0.12 0.24 0.31 -0.55 8.41 8.54 1ajoB1 HIS 40 HA 0.09 0.11 0.63 -0.75 4.63 4.71 1ajoB1 HIS 40 HB2 0.19 0.12 -0.32 -0.04 3.26 3.22 1ajoB1 HIS 40 HB3 0.10 -0.08 -0.01 -0.04 3.20 3.17 1ajoB1 HIS 40 HD2 -0.61 -0.05 -0.15 -0.04 6.97 6.11 1ajoB1 HIS 40 HE1 0.06 -0.01 0.04 -0.04 7.75 7.79 1ajoB1 THR 41 H -0.30 0.25 0.20 -0.55 8.28 7.88 1ajoB1 THR 41 HA -0.06 0.32 1.16 -0.75 4.39 5.06 1ajoB1 THR 41 HB -0.08 -0.03 0.10 -0.04 4.32 4.27 1ajoB1 THR 41 HG23 -0.10 -0.01 -0.12 -0.04 1.22 0.95 1ajoB1 ALA 42 H -0.02 0.65 0.40 -0.55 8.40 8.89 1ajoB1 ALA 42 HA 0.01 0.18 1.03 -0.75 4.34 4.80 1ajoB1 ALA 42 HB3 0.09 0.01 -0.00 -0.04 1.41 1.46 1ajoB1 THR 43 H 0.04 0.05 0.17 -0.55 8.28 8.00 1ajoB1 THR 43 HA 0.04 0.33 1.04 -0.75 4.39 5.03 1ajoB1 THR 43 HB 0.04 0.04 0.15 -0.04 4.32 4.51 1ajoB1 THR 43 HG23 0.04 0.01 -0.15 -0.04 1.22 1.08 1ajoB1 ALA 44 H 0.06 -0.01 0.09 -0.55 8.40 7.99 1ajoB1 ALA 44 HA 0.04 0.10 0.59 -0.75 4.34 4.32 1ajoB1 ALA 44 HB3 0.06 0.01 0.04 -0.04 1.41 1.48 1ajoB1 ASN 45 H 0.05 0.11 0.14 -0.55 8.53 8.28 1ajoB1 ASN 45 HA 0.07 0.01 0.30 -0.75 4.76 4.39 1ajoB1 ASN 45 HB2 0.09 0.07 -0.06 -0.04 2.88 2.93 1ajoB1 ASN 45 HB3 0.09 0.05 0.07 -0.04 2.79 2.96 1ajoB1 ASN 45 HD21 0.07 -0.02 -0.05 -0.04 7.03 6.98 1ajoB1 ASN 45 HD22 0.11 0.04 -0.19 -0.04 7.74 7.67 1ajoB1 ILE 46 H 0.06 0.07 -0.20 -0.55 8.25 7.63 1ajoB1 ILE 46 HA -0.03 0.08 0.33 -0.75 4.18 3.81 1ajoB1 ILE 46 HB 0.08 0.09 0.01 -0.04 1.89 2.03 1ajoB1 ILE 46 HG12 0.01 -0.02 -0.40 -0.04 1.49 1.04 1ajoB1 ILE 46 HG13 -0.01 -0.04 -0.58 -0.04 1.21 0.54 1ajoB1 ILE 46 HG23 0.19 0.07 -0.20 -0.04 0.93 0.95 1ajoB1 ILE 46 HD13 -0.18 -0.00 -0.54 -0.04 0.88 0.12 1ajoB1 PRO 47 HA 0.14 -0.03 0.40 -0.51 4.44 4.43 1ajoB1 PRO 47 HB2 0.07 0.02 -0.29 -0.04 2.28 2.04 1ajoB1 PRO 47 HB3 -0.01 -0.06 0.03 -0.04 2.02 1.94 1ajoB1 PRO 47 HG2 -0.36 -0.02 -0.07 -0.04 2.03 1.55 1ajoB1 PRO 47 HG3 0.03 0.16 -0.01 -0.04 2.03 2.17 1ajoB1 PRO 47 HD2 -0.08 0.08 0.06 -0.04 3.68 3.69 1ajoB1 PRO 47 HD3 -0.01 0.22 0.13 -0.04 3.65 3.95 1ajoB1 SER 48 H 0.19 -0.04 0.15 -0.55 8.46 8.22 1ajoB1 SER 48 HA 0.19 0.22 0.75 -0.75 4.49 4.90 1ajoB1 SER 48 HB2 0.13 -0.04 0.08 -0.04 3.95 4.08 1ajoB1 SER 48 HB3 0.19 0.15 -0.24 -0.04 3.93 3.98 1ajoB1 THR 49 H 0.19 -0.02 0.05 -0.55 8.28 7.96 1ajoB1 THR 49 HA 0.04 0.22 0.78 -0.75 4.39 4.68 1ajoB1 THR 49 HB 0.07 -0.02 0.05 -0.04 4.32 4.38 1ajoB1 THR 49 HG23 0.03 0.05 -0.05 -0.04 1.22 1.21 1ajoB1 PRO 50 HA 0.24 0.17 0.42 -0.51 4.44 4.77 1ajoB1 PRO 50 HB2 -0.02 -0.02 -0.24 -0.04 2.28 1.97 1ajoB1 PRO 50 HB3 -0.01 -0.04 -0.29 -0.04 2.02 1.63 1ajoB1 PRO 50 HG2 -0.03 0.02 0.02 -0.04 2.03 2.00 1ajoB1 PRO 50 HG3 -0.06 0.01 0.01 -0.04 2.03 1.96 1ajoB1 PRO 50 HD2 0.00 0.03 0.22 -0.04 3.68 3.89 1ajoB1 PRO 50 HD3 -0.07 0.25 0.24 -0.04 3.65 4.03 1ajoB1 GLY 51 H 0.21 0.41 0.31 -0.55 8.43 8.82 1ajoB1 GLY 51 HA2 -0.04 0.19 0.81 -0.51 4.01 4.46 1ajoB1 GLY 51 HA3 0.00 -0.04 0.11 -0.51 4.01 3.58 1ajoB1 LYS 52 H -0.06 0.70 0.37 -0.55 8.42 8.88 1ajoB1 LYS 52 HA 0.02 0.27 0.96 -0.75 4.32 4.81 1ajoB1 LYS 52 HB2 -0.06 -0.04 0.11 -0.04 1.87 1.84 1ajoB1 LYS 52 HB3 -0.05 0.02 -0.07 -0.04 1.79 1.65 1ajoB1 LYS 52 HG2 -0.09 0.28 -0.11 -0.04 1.46 1.50 1ajoB1 LYS 52 HG3 -0.15 -0.09 -0.09 -0.04 1.46 1.09 1ajoB1 LYS 52 HD2 -0.21 -0.11 -0.04 -0.04 1.69 1.29 1ajoB1 LYS 52 HD3 -0.02 0.03 -0.06 -0.04 1.68 1.58 1ajoB1 LYS 52 HE2 -0.10 -0.00 -0.08 -0.04 2.99 2.77 1ajoB1 LYS 52 HE3 0.11 -0.11 -0.06 -0.04 2.99 2.89 1ajoB1 ILE 53 H 0.11 0.17 0.24 -0.55 8.25 8.22 1ajoB1 ILE 53 HA -0.03 0.19 0.78 -0.75 4.18 4.37 1ajoB1 ILE 53 HB 0.19 -0.07 0.20 -0.04 1.89 2.18 1ajoB1 ILE 53 HG12 0.29 0.02 -0.03 -0.04 1.49 1.73 1ajoB1 ILE 53 HG13 0.26 0.01 -0.05 -0.04 1.21 1.38 1ajoB1 ILE 53 HG23 0.34 -0.00 -0.09 -0.04 0.93 1.14 1ajoB1 ILE 53 HD13 0.08 -0.00 -0.05 -0.04 0.88 0.87 1ajoB1 MET 54 H -0.40 0.86 0.46 -0.55 8.47 8.84 1ajoB1 MET 54 HA -0.09 0.27 1.07 -0.75 4.52 5.02 1ajoB1 MET 54 HB2 -1.97 -0.06 -0.15 -0.04 2.15 -0.07 1ajoB1 MET 54 HB3 -0.51 -0.03 -0.07 -0.04 2.03 1.38 1ajoB1 MET 54 HG2 -0.19 0.05 -0.50 -0.04 2.63 1.94 1ajoB1 MET 54 HG3 -0.39 0.06 -0.30 -0.04 2.56 1.88 1ajoB1 MET 54 HE3 0.05 0.02 -0.14 -0.04 2.10 1.99 1ajoB1 MET 55 H -0.06 0.54 0.31 -0.55 8.47 8.71 1ajoB1 MET 55 HA 0.22 0.22 0.79 -0.75 4.52 4.99 1ajoB1 MET 55 HB2 -0.15 -0.03 0.07 -0.04 2.15 2.00 1ajoB1 MET 55 HB3 -0.43 0.01 0.03 -0.04 2.03 1.59 1ajoB1 MET 55 HG2 -0.15 0.05 0.06 -0.04 2.63 2.55 1ajoB1 MET 55 HG3 0.34 0.07 -0.15 -0.04 2.56 2.79 1ajoB1 MET 55 HE3 0.02 -0.03 -0.18 -0.04 2.10 1.86 1ajoB1 ASN 56 H 0.40 0.31 0.28 -0.55 8.53 8.97 1ajoB1 ASN 56 HA 0.20 0.21 0.80 -0.75 4.76 5.22 1ajoB1 ASN 56 HB2 0.48 0.06 0.16 -0.04 2.88 3.54 1ajoB1 ASN 56 HB3 0.08 -0.02 -0.09 -0.04 2.79 2.71 1ajoB1 ASN 56 HD21 0.49 -0.01 -0.22 -0.04 7.03 7.25 1ajoB1 ASN 56 HD22 0.22 0.01 -0.19 -0.04 7.74 7.73 1ajoB1 LEU 57 H 0.53 0.52 0.30 -0.55 8.37 9.17 1ajoB1 LEU 57 HA 0.08 0.38 1.00 -0.75 4.35 5.06 1ajoB1 LEU 57 HB2 0.15 0.00 -0.15 -0.04 1.64 1.61 1ajoB1 LEU 57 HB3 0.19 -0.04 0.04 -0.04 1.64 1.78 1ajoB1 LEU 57 HG 0.01 -0.03 -0.32 -0.04 1.64 1.26 1ajoB1 LEU 57 HD13 -0.10 0.02 -0.10 -0.04 0.93 0.71 1ajoB1 LEU 57 HD23 -0.00 -0.03 -0.34 -0.04 0.89 0.48 1ajoB1 TRP 58 H -0.49 0.51 0.34 -0.55 7.97 7.78 1ajoB1 TRP 58 HA -0.07 0.11 0.63 -0.75 4.62 4.53 1ajoB1 TRP 58 HB2 -0.05 0.03 -0.04 -0.04 3.23 3.13 1ajoB1 TRP 58 HB3 0.18 0.06 -0.16 -0.04 3.23 3.27 1ajoB1 TRP 58 HD1 0.44 -0.06 -0.44 -0.04 7.22 7.12 1ajoB1 TRP 58 HE1 0.18 0.01 -0.26 -0.04 10.20 10.09 1ajoB1 TRP 58 HE3 -0.35 0.19 -0.63 -0.04 7.59 6.75 1ajoB1 TRP 58 HZ2 -0.05 0.01 -0.20 -0.04 7.44 7.16 1ajoB1 TRP 58 HZ3 -0.37 0.03 -0.28 -0.04 7.13 6.47 1ajoB1 TRP 58 HH2 -0.08 -0.01 -0.19 -0.04 7.19 6.87 1ajoB1 ASN 59 H -0.06 0.15 0.09 -0.55 8.53 8.16 1ajoB1 ASN 59 HA -0.54 0.26 0.99 -0.75 4.76 4.72 1ajoB1 ASN 59 HB2 -1.07 0.08 0.06 -0.04 2.88 1.91 1ajoB1 ASN 59 HB3 -1.31 0.00 -0.01 -0.04 2.79 1.42 1ajoB1 ASN 59 HD21 -0.04 0.31 -0.00 -0.04 7.03 7.25 1ajoB1 ASN 59 HD22 -0.30 0.02 -0.10 -0.04 7.74 7.32 1ajoB1 GLY 60 H -0.24 0.53 0.29 -0.55 8.43 8.47 1ajoB1 GLY 60 HA2 0.19 0.33 0.89 -0.51 4.01 4.91 1ajoB1 GLY 60 HA3 0.07 -0.05 0.26 -0.51 4.01 3.78 1ajoB1 THR 61 H 0.07 0.67 0.31 -0.55 8.28 8.79 1ajoB1 THR 61 HA 0.04 0.03 0.63 -0.75 4.39 4.33 1ajoB1 THR 61 HB 0.05 0.08 -0.13 -0.04 4.32 4.28 1ajoB1 THR 61 HG23 0.04 0.02 -0.17 -0.04 1.22 1.07 1ajoB1 GLY 62 H 0.04 0.15 0.13 -0.55 8.43 8.20 1ajoB1 GLY 62 HA2 0.04 0.03 0.34 -0.51 4.01 3.90 1ajoB1 GLY 62 HA3 0.05 0.17 0.29 -0.51 4.01 4.01 1ajoB1 VAL 63 H 0.07 0.12 -0.43 -0.55 8.24 7.45 1ajoB1 VAL 63 HA 0.13 0.27 0.91 -0.75 4.13 4.68 1ajoB1 VAL 63 HB 0.43 -0.11 0.16 -0.04 2.12 2.56 1ajoB1 VAL 63 HG13 0.25 0.04 -0.11 -0.04 0.97 1.10 1ajoB1 VAL 63 HG23 0.18 0.06 -0.16 -0.04 0.95 0.99 1ajoB1 ASP 64 H 0.05 0.19 -0.20 -0.55 8.40 7.89 1ajoB1 ASP 64 HA 0.00 0.16 -0.09 -0.75 4.63 3.95 1ajoB1 ASP 64 HB2 0.02 0.03 -0.01 -0.04 2.71 2.72 1ajoB1 ASP 64 HB3 0.00 0.04 -0.11 -0.04 2.70 2.59 1ajoB1 ASP 65 H 0.07 0.08 -0.24 -0.55 8.40 7.75 1ajoB1 ASP 65 HA 0.03 0.10 0.41 -0.75 4.63 4.42 1ajoB1 ASP 65 HB2 0.08 -0.06 0.01 -0.04 2.71 2.71 1ajoB1 ASP 65 HB3 0.06 0.08 -0.07 -0.04 2.70 2.73 1ajoB1 TRP 66 H 0.25 0.04 -0.26 -0.55 7.97 7.45 1ajoB1 TRP 66 HA -0.04 0.12 0.58 -0.75 4.62 4.52 1ajoB1 TRP 66 HB2 -0.02 -0.04 0.03 -0.04 3.23 3.16 1ajoB1 TRP 66 HB3 -0.02 0.03 0.11 -0.04 3.23 3.31 1ajoB1 TRP 66 HD1 -0.06 0.03 -0.00 -0.04 7.22 7.15 1ajoB1 TRP 66 HE1 -0.07 -0.01 -0.10 -0.04 10.20 9.99 1ajoB1 TRP 66 HE3 0.03 -0.02 -0.06 -0.04 7.59 7.50 1ajoB1 TRP 66 HZ2 0.01 -0.00 -0.15 -0.04 7.44 7.26 1ajoB1 TRP 66 HZ3 0.22 -0.02 -0.12 -0.04 7.13 7.17 1ajoB1 TRP 66 HH2 0.21 -0.01 -0.15 -0.04 7.19 7.19 1ajoB1 LEU 67 H -0.05 0.59 0.03 -0.55 8.37 8.39 1ajoB1 LEU 67 HA -0.53 0.15 0.65 -0.75 4.35 3.87 1ajoB1 LEU 67 HB2 -0.25 0.07 -0.10 -0.04 1.64 1.31 1ajoB1 LEU 67 HB3 -0.44 -0.12 -0.07 -0.04 1.64 0.97 1ajoB1 LEU 67 HG -0.65 -0.04 -0.12 -0.04 1.64 0.79 1ajoB1 LEU 67 HD13 -0.56 -0.01 -0.22 -0.04 0.93 0.09 1ajoB1 LEU 67 HD23 -1.65 0.03 -0.24 -0.04 0.89 -1.01 1ajoB1 GLY 68 H -0.07 0.37 -0.29 -0.55 8.43 7.89 1ajoB1 GLY 68 HA2 -0.05 0.11 0.36 -0.51 4.01 3.92 1ajoB1 GLY 68 HA3 -0.09 0.03 0.60 -0.51 4.01 4.05 1ajoB1 SER 69 H -0.04 0.11 0.09 -0.55 8.46 8.08 1ajoB1 SER 69 HA -0.01 0.00 0.57 -0.75 4.49 4.30 1ajoB1 SER 69 HB2 -0.02 -0.04 0.11 -0.04 3.95 3.96 1ajoB1 SER 69 HB3 -0.04 0.03 -0.05 -0.04 3.93 3.83 1ajoB1 TYR 70 H 0.06 0.13 0.15 -0.55 8.29 8.08 1ajoB1 TYR 70 HA -0.16 0.21 0.42 -0.75 4.56 4.27 1ajoB1 TYR 70 HB2 -0.20 0.15 0.17 -0.04 3.06 3.14 1ajoB1 TYR 70 HB3 -0.17 0.02 0.19 -0.04 2.98 2.98 1ajoB1 TYR 70 HD2 -0.33 0.19 -0.01 -0.04 7.15 6.95 1ajoB1 TYR 70 HE2 -1.24 0.09 -0.09 -0.04 6.85 5.57 1ajoB1 ASN 71 H -0.44 0.21 0.05 -0.55 8.53 7.80 1ajoB1 ASN 71 HA -0.25 0.21 0.75 -0.75 4.76 4.72 1ajoB1 ASN 71 HB2 -0.15 0.02 0.15 -0.04 2.88 2.86 1ajoB1 ASN 71 HB3 -0.15 0.04 -0.02 -0.04 2.79 2.62 1ajoB1 ASN 71 HD21 -0.10 0.02 0.01 -0.04 7.03 6.92 1ajoB1 ASN 71 HD22 -0.10 0.02 0.02 -0.04 7.74 7.65 1ajoB1 GLY 72 H -1.94 0.10 -0.25 -0.55 8.43 5.80 1ajoB1 GLY 72 HA2 -0.73 0.03 0.21 -0.51 4.01 3.01 1ajoB1 GLY 72 HA3 -0.20 0.06 0.22 -0.51 4.01 3.58 1ajoB1 ALA 73 H -0.38 -0.03 -0.50 -0.55 8.40 6.94 1ajoB1 ALA 73 HA -0.05 0.06 0.50 -0.75 4.34 4.09 1ajoB1 ALA 73 HB3 -0.07 0.00 0.02 -0.04 1.41 1.32 1ajoB1 ASN 74 H 0.00 0.34 0.23 -0.55 8.53 8.56 1ajoB1 ASN 74 HA -0.03 0.03 0.22 -0.75 4.76 4.23 1ajoB1 ASN 74 HB2 0.04 -0.03 0.03 -0.04 2.88 2.88 1ajoB1 ASN 74 HB3 0.13 0.12 -0.37 -0.04 2.79 2.63 1ajoB1 ASN 74 HD21 0.10 -0.10 -0.02 -0.04 7.03 6.97 1ajoB1 ASN 74 HD22 0.12 0.54 -0.07 -0.04 7.74 8.29 1ajoB1 PRO 75 HA -0.12 0.27 0.53 -0.51 4.44 4.61 1ajoB1 PRO 75 HB2 -0.48 0.05 0.02 -0.04 2.28 1.83 1ajoB1 PRO 75 HB3 -0.10 -0.03 0.16 -0.04 2.02 2.01 1ajoB1 PRO 75 HG2 0.10 0.02 0.07 -0.04 2.03 2.18 1ajoB1 PRO 75 HG3 0.06 0.01 0.09 -0.04 2.03 2.15 1ajoB1 PRO 75 HD2 0.02 0.08 0.31 -0.04 3.68 4.05 1ajoB1 PRO 75 HD3 0.02 0.09 0.28 -0.04 3.65 4.00 1ajoB1 LEU 76 H -0.33 0.46 0.34 -0.55 8.37 8.30 1ajoB1 LEU 76 HA -0.16 0.22 0.79 -0.75 4.35 4.44 1ajoB1 LEU 76 HB2 -0.14 -0.06 0.04 -0.04 1.64 1.45 1ajoB1 LEU 76 HB3 -0.10 -0.03 0.03 -0.04 1.64 1.49 1ajoB1 LEU 76 HG -0.06 -0.01 -0.52 -0.04 1.64 1.01 1ajoB1 LEU 76 HD13 -0.02 -0.03 -0.15 -0.04 0.93 0.68 1ajoB1 LEU 76 HD23 -0.05 0.02 -0.05 -0.04 0.89 0.77 1ajoB1 TYR 77 H 0.01 0.23 0.13 -0.55 8.29 8.11 1ajoB1 TYR 77 HA -0.03 0.39 1.18 -0.75 4.56 5.35 1ajoB1 TYR 77 HB2 -0.04 -0.04 -0.08 -0.04 3.06 2.86 1ajoB1 TYR 77 HB3 -0.04 0.06 -0.07 -0.04 2.98 2.89 1ajoB1 TYR 77 HD2 -0.03 0.05 -0.29 -0.04 7.15 6.84 1ajoB1 TYR 77 HE2 -0.01 0.01 -0.15 -0.04 6.85 6.66 1ajoB1 ALA 78 H 0.09 0.55 0.30 -0.55 8.40 8.79 1ajoB1 ALA 78 HA -0.11 0.23 0.90 -0.75 4.34 4.60 1ajoB1 ALA 78 HB3 -0.01 -0.03 0.13 -0.04 1.41 1.45 1ajoB1 GLU 79 H -0.28 0.66 0.32 -0.55 8.60 8.75 1ajoB1 GLU 79 HA -0.01 0.38 1.18 -0.75 4.29 5.08 1ajoB1 GLU 79 HB2 -0.04 -0.02 0.04 -0.04 2.09 2.03 1ajoB1 GLU 79 HB3 0.16 0.01 -0.02 -0.04 1.99 2.10 1ajoB1 GLU 79 HG2 -0.02 0.02 -0.12 -0.04 2.34 2.18 1ajoB1 GLU 79 HG3 -0.04 -0.04 -0.36 -0.04 2.34 1.86 1ajoB1 TYR 80 H 0.10 0.64 0.27 -0.55 8.29 8.75 1ajoB1 TYR 80 HA 0.12 0.18 1.13 -0.75 4.56 5.24 1ajoB1 TYR 80 HB2 -0.41 -0.06 0.10 -0.04 3.06 2.64 1ajoB1 TYR 80 HB3 0.06 0.03 -0.04 -0.04 2.98 2.99 1ajoB1 TYR 80 HD2 -0.04 0.05 -0.17 -0.04 7.15 6.94 1ajoB1 TYR 80 HE2 0.12 0.00 -0.17 -0.04 6.85 6.77 1ajoB1 ASP 81 H 0.13 0.52 0.28 -0.55 8.40 8.78 1ajoB1 ASP 81 HA 0.12 0.21 0.79 -0.75 4.63 4.99 1ajoB1 ASP 81 HB2 -0.68 -0.07 0.03 -0.04 2.71 1.96 1ajoB1 ASP 81 HB3 -0.30 -0.05 0.18 -0.04 2.70 2.50 1ajoB1 TRP 82 H -0.20 0.25 0.32 -0.55 7.97 7.79 1ajoB1 TRP 82 HA -0.17 0.25 0.75 -0.75 4.62 4.70 1ajoB1 TRP 82 HB2 -0.38 -0.03 0.01 -0.04 3.23 2.78 1ajoB1 TRP 82 HB3 -0.11 0.15 0.01 -0.04 3.23 3.24 1ajoB1 TRP 82 HD1 0.06 0.11 -0.19 -0.04 7.22 7.17 1ajoB1 TRP 82 HE1 0.05 0.01 -0.06 -0.04 10.20 10.16 1ajoB1 TRP 82 HE3 0.11 0.04 -0.58 -0.04 7.59 7.12 1ajoB1 TRP 82 HZ2 0.05 0.01 -0.09 -0.04 7.44 7.36 1ajoB1 TRP 82 HZ3 0.08 -0.01 -0.23 -0.04 7.13 6.93 1ajoB1 TRP 82 HH2 0.05 -0.01 -0.14 -0.04 7.19 7.05 1ajoB1 VAL 83 H -0.07 0.56 0.35 -0.55 8.24 8.54 1ajoB1 VAL 83 HA 0.19 0.26 1.05 -0.75 4.13 4.87 1ajoB1 VAL 83 HB 0.27 -0.05 0.13 -0.04 2.12 2.42 1ajoB1 VAL 83 HG13 0.45 0.00 -0.13 -0.04 0.97 1.24 1ajoB1 VAL 83 HG23 0.40 -0.00 -0.11 -0.04 0.95 1.20 1ajoB1 LYS 84 H 0.32 0.73 0.36 -0.55 8.42 9.28 1ajoB1 LYS 84 HA -0.01 0.23 1.08 -0.75 4.32 4.87 1ajoB1 LYS 84 HB2 0.39 -0.03 -0.06 -0.04 1.87 2.12 1ajoB1 LYS 84 HB3 0.25 -0.06 0.09 -0.04 1.79 2.03 1ajoB1 LYS 84 HG2 -0.03 -0.02 -0.21 -0.04 1.46 1.16 1ajoB1 LYS 84 HG3 0.07 0.09 0.06 -0.04 1.46 1.64 1ajoB1 LYS 84 HD2 -0.19 -0.00 -0.06 -0.04 1.69 1.39 1ajoB1 LYS 84 HD3 -0.14 -0.03 -0.08 -0.04 1.68 1.40 1ajoB1 LYS 84 HE2 -0.13 0.01 -0.10 -0.04 2.99 2.74 1ajoB1 LYS 84 HE3 -0.22 -0.00 -0.07 -0.04 2.99 2.66 1ajoB1 TYR 85 H -0.48 0.63 0.35 -0.55 8.29 8.24 1ajoB1 TYR 85 HA -0.36 0.31 1.15 -0.75 4.56 4.90 1ajoB1 TYR 85 HB2 -0.51 -0.01 0.00 -0.04 3.06 2.51 1ajoB1 TYR 85 HB3 -0.97 -0.02 0.15 -0.04 2.98 2.11 1ajoB1 TYR 85 HD2 -0.63 0.04 -0.11 -0.04 7.15 6.40 1ajoB1 TYR 85 HE2 0.02 0.13 -0.22 -0.04 6.85 6.73 1ajoB1 THR 86 H -0.41 0.85 0.31 -0.55 8.28 8.47 1ajoB1 THR 86 HA -0.39 0.09 1.02 -0.75 4.39 4.35 1ajoB1 THR 86 HB -0.18 -0.07 0.22 -0.04 4.32 4.25 1ajoB1 THR 86 HG23 -0.15 0.03 -0.06 -0.04 1.22 1.00 1ajoB1 SER 87 H -0.50 0.07 0.05 -0.55 8.46 7.54 1ajoB1 SER 87 HA -0.47 0.22 0.47 -0.75 4.49 3.96 1ajoB1 SER 87 HB2 -0.15 0.04 -0.27 -0.04 3.95 3.53 1ajoB1 SER 87 HB3 -0.08 -0.09 -0.19 -0.04 3.93 3.52 1ajoB1 ASN 88 H -0.00 0.35 0.15 -0.55 8.53 8.48 1ajoB1 ASN 88 HA -0.04 0.11 0.61 -0.75 4.76 4.68 1ajoB1 ASN 88 HB2 0.02 0.03 0.10 -0.04 2.88 2.99 1ajoB1 ASN 88 HB3 -0.02 -0.00 0.08 -0.04 2.79 2.80 1ajoB1 ASN 88 HD21 -0.10 -0.02 -0.01 -0.04 7.03 6.86 1ajoB1 ASN 88 HD22 -0.10 -0.00 0.02 -0.04 7.74 7.62 1ajoB1 GLN 89 H 0.01 0.14 -0.14 -0.55 8.47 7.93 1ajoB1 GLN 89 HA -0.00 -0.08 -0.01 -0.75 4.36 3.51 1ajoB1 GLN 89 HB2 -0.01 0.35 0.60 -0.04 2.15 3.04 1ajoB1 GLN 89 HB3 -0.01 -0.00 0.18 -0.04 2.02 2.15 1ajoB1 GLN 89 HG2 -0.04 -0.04 -0.34 -0.04 2.40 1.94 1ajoB1 GLN 89 HG3 -0.03 0.05 0.00 -0.04 2.39 2.37 1ajoB1 GLN 89 HE21 -0.01 0.13 0.10 -0.04 6.97 7.15 1ajoB1 GLN 89 HE22 -0.03 0.02 -0.00 -0.04 7.69 7.63 1ajoB1 GLY 91 HA2 0.01 -0.05 0.71 -0.51 4.01 4.16 1ajoB1 GLY 91 HA3 0.00 -0.11 0.22 -0.51 4.01 3.61 1ajoB1 GLY 92 H 0.02 -0.06 -0.38 -0.55 8.43 7.47 1ajoB1 GLY 92 HA2 0.12 0.27 0.93 -0.51 4.01 4.83 1ajoB1 GLY 92 HA3 0.13 -0.01 0.44 -0.51 4.01 4.06 1ajoB1 SER 93 H 0.02 -0.11 0.06 -0.55 8.46 7.88 1ajoB1 SER 93 HA -0.05 0.13 0.70 -0.75 4.49 4.51 1ajoB1 SER 93 HB2 -0.03 -0.00 0.09 -0.04 3.95 3.97 1ajoB1 SER 93 HB3 -0.08 0.09 0.11 -0.04 3.93 4.01 1ajoB1 PHE 94 H -0.16 0.53 0.38 -0.55 8.34 8.53 1ajoB1 PHE 94 HA 0.09 0.05 0.44 -0.75 4.62 4.44 1ajoB1 PHE 94 HB2 0.09 -0.03 0.14 -0.04 3.15 3.30 1ajoB1 PHE 94 HB3 0.11 0.23 -0.19 -0.04 3.06 3.18 1ajoB1 PHE 94 HD2 0.10 0.07 -0.30 -0.04 7.28 7.11 1ajoB1 PHE 94 HE2 -0.56 -0.00 -0.10 -0.04 7.38 6.68 1ajoB1 PHE 94 HZ -0.14 -0.02 -0.08 -0.04 7.32 7.04 1ajoB1 PHE 95 H 0.34 0.26 0.19 -0.55 8.34 8.58 1ajoB1 PHE 95 HA -0.06 0.21 1.04 -0.75 4.62 5.05 1ajoB1 PHE 95 HB2 -0.08 -0.01 -0.00 -0.04 3.15 3.02 1ajoB1 PHE 95 HB3 0.00 -0.02 0.13 -0.04 3.06 3.14 1ajoB1 PHE 95 HD2 -0.09 -0.02 -0.05 -0.04 7.28 7.09 1ajoB1 PHE 95 HE2 -0.48 -0.01 -0.11 -0.04 7.38 6.74 1ajoB1 PHE 95 HZ -0.42 0.03 -0.08 -0.04 7.32 6.81 1ajoB1 GLU 96 H -0.33 0.72 0.31 -0.55 8.60 8.74 1ajoB1 GLU 96 HA -0.05 0.19 1.01 -0.75 4.29 4.68 1ajoB1 GLU 96 HB2 0.50 0.03 -0.01 -0.04 2.09 2.57 1ajoB1 GLU 96 HB3 0.12 0.03 0.22 -0.04 1.99 2.32 1ajoB1 GLU 96 HG2 -0.09 0.03 -0.03 -0.04 2.34 2.21 1ajoB1 GLU 96 HG3 -1.33 -0.02 -0.16 -0.04 2.34 0.79 1ajoB1 PRO 97 HA -0.22 0.21 0.75 -0.51 4.44 4.67 1ajoB1 PRO 97 HB2 0.07 0.08 0.04 -0.04 2.28 2.43 1ajoB1 PRO 97 HB3 0.07 0.02 0.08 -0.04 2.02 2.15 1ajoB1 PRO 97 HG2 0.03 -0.11 0.04 -0.04 2.03 1.95 1ajoB1 PRO 97 HG3 0.08 0.06 0.05 -0.04 2.03 2.18 1ajoB1 PRO 97 HD2 -0.05 0.02 0.26 -0.04 3.68 3.88 1ajoB1 PRO 97 HD3 -0.10 0.26 0.09 -0.04 3.65 3.86 1ajoB1 PHE 98 H -0.17 -0.00 -0.12 -0.55 8.34 7.50 1ajoB1 PHE 98 HA 0.17 -0.04 0.15 -0.75 4.62 4.14 1ajoB1 PHE 98 HB2 0.11 0.46 -0.09 -0.04 3.15 3.59 1ajoB1 PHE 98 HB3 0.19 -0.10 -0.11 -0.04 3.06 3.00 1ajoB1 PHE 98 HD2 0.08 0.11 -0.38 -0.04 7.28 7.05 1ajoB1 PHE 98 HE2 -0.34 -0.03 -0.24 -0.04 7.38 6.73 1ajoB1 PHE 98 HZ -0.20 -0.01 -0.14 -0.04 7.32 6.93 1ajoB1 ASN 99 H 0.10 -0.04 -0.11 -0.55 8.53 7.94 1ajoB1 ASN 99 HA 0.12 0.14 0.38 -0.75 4.76 4.65 1ajoB1 ASN 99 HB2 0.04 -0.09 0.08 -0.04 2.88 2.88 1ajoB1 ASN 99 HB3 0.04 0.01 -0.00 -0.04 2.79 2.80 1ajoB1 ASN 99 HD21 0.07 0.01 -0.01 -0.04 7.03 7.06 1ajoB1 ASN 99 HD22 0.05 -0.03 0.00 -0.04 7.74 7.72 1ajoB1 SER 100 H -0.06 0.11 0.00 -0.55 8.46 7.96 1ajoB1 SER 100 HA -0.62 0.16 0.40 -0.75 4.49 3.68 1ajoB1 SER 100 HB2 -0.17 -0.04 0.12 -0.04 3.95 3.82 1ajoB1 SER 100 HB3 -0.09 0.16 -0.14 -0.04 3.93 3.82 1ajoB1 TYR 101 H -0.57 0.17 0.08 -0.55 8.29 7.41 1ajoB1 TYR 101 HA -0.26 0.06 0.53 -0.75 4.56 4.14 1ajoB1 TYR 101 HB2 -0.05 0.06 0.05 -0.04 3.06 3.09 1ajoB1 TYR 101 HB3 -0.08 -0.01 0.12 -0.04 2.98 2.98 1ajoB1 TYR 101 HD2 0.29 -0.02 -0.07 -0.04 7.15 7.31 1ajoB1 TYR 101 HE2 0.23 0.04 -0.18 -0.04 6.85 6.90 1ajoB1 ASN 102 H 0.31 0.22 0.09 -0.55 8.53 8.61 1ajoB1 ASN 102 HA -0.10 0.16 0.85 -0.75 4.76 4.91 1ajoB1 ASN 102 HB2 0.10 0.10 -0.04 -0.04 2.88 3.00 1ajoB1 ASN 102 HB3 0.34 -0.01 0.21 -0.04 2.79 3.29 1ajoB1 ASN 102 HD21 0.04 0.05 0.02 -0.04 7.03 7.10 1ajoB1 ASN 102 HD22 0.12 0.03 0.03 -0.04 7.74 7.89 1ajoB1 SER 103 H -0.38 0.24 0.05 -0.55 8.46 7.81 1ajoB1 SER 103 HA -0.25 0.28 0.45 -0.75 4.49 4.23 1ajoB1 SER 103 HB2 -0.10 0.06 0.12 -0.04 3.95 3.99 1ajoB1 SER 103 HB3 -0.56 -0.01 0.08 -0.04 3.93 3.40 1ajoB1 GLY 104 H -0.07 -0.01 -0.22 -0.55 8.43 7.58 1ajoB1 GLY 104 HA2 -0.05 0.13 0.60 -0.51 4.01 4.18 1ajoB1 GLY 104 HA3 -0.05 -0.00 0.28 -0.51 4.01 3.73 1ajoB1 THR 105 H -0.02 0.15 -0.12 -0.55 8.28 7.74 1ajoB1 THR 105 HA -0.26 0.21 1.05 -0.75 4.39 4.63 1ajoB1 THR 105 HB -0.63 -0.02 0.13 -0.04 4.32 3.75 1ajoB1 THR 105 HG23 -0.14 -0.00 -0.11 -0.04 1.22 0.93 1ajoB1 TRP 106 H 0.13 0.42 0.18 -0.55 7.97 8.16 1ajoB1 TRP 106 HA -0.13 0.22 1.10 -0.75 4.62 5.07 1ajoB1 TRP 106 HB2 0.09 -0.07 -0.06 -0.04 3.23 3.15 1ajoB1 TRP 106 HB3 -0.85 -0.00 -0.02 -0.04 3.23 2.32 1ajoB1 TRP 106 HD1 0.13 -0.03 -0.01 -0.04 7.22 7.27 1ajoB1 TRP 106 HE1 0.07 -0.03 -0.04 -0.04 10.20 10.16 1ajoB1 TRP 106 HE3 -0.34 -0.01 -0.54 -0.04 7.59 6.66 1ajoB1 TRP 106 HZ2 0.22 -0.02 -0.06 -0.04 7.44 7.55 1ajoB1 TRP 106 HZ3 0.07 0.09 -0.15 -0.04 7.13 7.10 1ajoB1 TRP 106 HH2 0.33 -0.01 -0.08 -0.04 7.19 7.39 1ajoB1 GLU 107 H 0.06 0.61 0.33 -0.55 8.60 9.05 1ajoB1 GLU 107 HA 0.33 0.08 0.75 -0.75 4.29 4.69 1ajoB1 GLU 107 HB2 0.14 0.02 0.09 -0.04 2.09 2.29 1ajoB1 GLU 107 HB3 0.07 0.03 -0.30 -0.04 1.99 1.75 1ajoB1 GLU 107 HG2 0.05 -0.09 -0.35 -0.04 2.34 1.92 1ajoB1 GLU 107 HG3 0.09 0.04 -0.18 -0.04 2.34 2.25 1ajoB1 LYS 108 H 0.18 0.16 0.17 -0.55 8.42 8.37 1ajoB1 LYS 108 HA 0.15 0.23 1.01 -0.75 4.32 4.96 1ajoB1 LYS 108 HB2 0.04 -0.06 0.07 -0.04 1.87 1.89 1ajoB1 LYS 108 HB3 0.04 0.07 0.06 -0.04 1.79 1.91 1ajoB1 LYS 108 HG2 0.11 0.01 -0.06 -0.04 1.46 1.48 1ajoB1 LYS 108 HG3 -0.17 -0.07 0.00 -0.04 1.46 1.18 1ajoB1 LYS 108 HD2 -0.17 -0.07 0.06 -0.04 1.69 1.46 1ajoB1 LYS 108 HD3 -0.10 0.16 0.16 -0.04 1.68 1.86 1ajoB1 LYS 108 HE2 -0.25 0.00 -0.02 -0.04 2.99 2.68 1ajoB1 LYS 108 HE3 -1.11 -0.11 -0.02 -0.04 2.99 1.71 1ajoB1 ALA 109 H -0.08 0.55 0.28 -0.55 8.40 8.60 1ajoB1 ALA 109 HA 0.02 0.09 0.37 -0.75 4.34 4.06 1ajoB1 ALA 109 HB3 -0.55 -0.02 0.00 -0.04 1.41 0.80 1ajoB1 ASP 110 H 0.20 0.23 0.13 -0.55 8.40 8.40 1ajoB1 ASP 110 HA 0.11 0.12 0.73 -0.75 4.63 4.83 1ajoB1 ASP 110 HB2 0.08 0.07 -0.37 -0.04 2.71 2.45 1ajoB1 ASP 110 HB3 0.11 0.06 0.04 -0.04 2.70 2.87 1ajoB1 GLY 111 H 0.07 0.79 0.31 -0.55 8.43 9.05 1ajoB1 GLY 111 HA2 0.07 -0.00 0.33 -0.51 4.01 3.90 1ajoB1 GLY 111 HA3 0.12 0.14 0.50 -0.51 4.01 4.27 1ajoB1 TYR 112 H -0.09 0.16 0.04 -0.55 8.29 7.84 1ajoB1 TYR 112 HA 0.01 0.21 0.92 -0.75 4.56 4.94 1ajoB1 TYR 112 HB2 0.02 0.04 0.06 -0.04 3.06 3.14 1ajoB1 TYR 112 HB3 0.05 0.07 -0.21 -0.04 2.98 2.85 1ajoB1 TYR 112 HD2 0.10 0.15 -0.34 -0.04 7.15 7.02 1ajoB1 TYR 112 HE2 0.13 -0.02 -0.14 -0.04 6.85 6.78 1ajoB1 SER 113 H 0.10 0.26 0.19 -0.55 8.46 8.47 1ajoB1 SER 113 HA -0.52 0.17 1.11 -0.75 4.49 4.50 1ajoB1 SER 113 HB2 -0.16 0.03 -0.06 -0.04 3.95 3.72 1ajoB1 SER 113 HB3 -0.07 0.01 0.05 -0.04 3.93 3.88 1ajoB1 ASN 114 H -0.47 0.18 0.15 -0.55 8.53 7.84 1ajoB1 ASN 114 HA 0.00 0.09 0.36 -0.75 4.76 4.45 1ajoB1 ASN 114 HB2 -1.01 -0.03 0.08 -0.04 2.88 1.87 1ajoB1 ASN 114 HB3 -0.76 0.06 -0.02 -0.04 2.79 2.03 1ajoB1 ASN 114 HD21 -0.34 0.01 -0.10 -0.04 7.03 6.56 1ajoB1 ASN 114 HD22 -1.69 -0.00 -0.08 -0.04 7.74 5.93 1ajoB1 GLY 115 H -0.13 0.01 -0.17 -0.55 8.43 7.59 1ajoB1 GLY 115 HA2 -0.02 0.09 0.24 -0.51 4.01 3.80 1ajoB1 GLY 115 HA3 -0.03 0.08 0.22 -0.51 4.01 3.77 1ajoB1 GLY 116 H 0.01 0.12 0.12 -0.55 8.43 8.13 1ajoB1 GLY 116 HA2 0.02 0.04 0.32 -0.51 4.01 3.88 1ajoB1 GLY 116 HA3 0.05 0.06 0.49 -0.51 4.01 4.10 1ajoB1 VAL 117 H 0.07 0.17 0.17 -0.55 8.24 8.10 1ajoB1 VAL 117 HA 0.05 0.28 0.67 -0.75 4.13 4.38 1ajoB1 VAL 117 HB 0.14 -0.05 0.08 -0.04 2.12 2.25 1ajoB1 VAL 117 HG13 0.09 0.01 -0.01 -0.04 0.97 1.01 1ajoB1 VAL 117 HG23 -0.32 0.01 -0.18 -0.04 0.95 0.42 1ajoB1 PHE 118 H 0.16 0.30 -0.24 -0.55 8.34 8.01 1ajoB1 PHE 118 HA -0.10 0.12 0.50 -0.75 4.62 4.38 1ajoB1 PHE 118 HB2 -0.27 0.14 0.05 -0.04 3.15 3.03 1ajoB1 PHE 118 HB3 -0.41 -0.05 -0.07 -0.04 3.06 2.49 1ajoB1 PHE 118 HD2 -0.52 0.07 -0.05 -0.04 7.28 6.73 1ajoB1 PHE 118 HE2 -0.81 0.00 -0.13 -0.04 7.38 6.40 1ajoB1 PHE 118 HZ -0.52 0.01 -0.15 -0.04 7.32 6.63 1ajoB1 ASN 119 H 0.07 0.66 0.19 -0.55 8.53 8.90 1ajoB1 ASN 119 HA 0.01 0.15 0.50 -0.75 4.76 4.67 1ajoB1 ASN 119 HB2 0.04 -0.04 -0.28 -0.04 2.88 2.55 1ajoB1 ASN 119 HB3 0.02 0.04 -0.08 -0.04 2.79 2.73 1ajoB1 ASN 119 HD21 0.13 0.01 -0.01 -0.04 7.03 7.12 1ajoB1 ASN 119 HD22 0.11 0.03 -0.06 -0.04 7.74 7.78 1ajoB1 CYS 120 H -0.14 0.32 -0.13 -0.55 8.50 8.00 1ajoB1 CYS 120 HA -0.02 0.22 0.62 -0.75 4.58 4.65 1ajoB1 CYS 120 HB2 -0.08 0.04 -0.30 -0.04 2.97 2.59 1ajoB1 CYS 120 HB3 -0.01 0.07 -0.22 -0.04 2.97 2.76 1ajoB1 THR 121 H -0.13 0.62 0.38 -0.55 8.28 8.60 1ajoB1 THR 121 HA -0.39 0.13 0.77 -0.75 4.39 4.15 1ajoB1 THR 121 HB -0.07 -0.01 0.07 -0.04 4.32 4.26 1ajoB1 THR 121 HG23 -0.06 0.03 -0.23 -0.04 1.22 0.91 1ajoB1 TRP 122 H -0.51 0.52 0.27 -0.55 7.97 7.70 1ajoB1 TRP 122 HA -0.07 0.10 0.33 -0.75 4.62 4.22 1ajoB1 TRP 122 HB2 -0.36 -0.18 -0.23 -0.04 3.23 2.42 1ajoB1 TRP 122 HB3 -0.14 0.14 -0.20 -0.04 3.23 2.99 1ajoB1 TRP 122 HD1 -1.77 -0.01 -0.15 -0.04 7.22 5.25 1ajoB1 TRP 122 HE1 -0.32 -0.00 -0.13 -0.04 10.20 9.70 1ajoB1 TRP 122 HE3 -0.00 0.02 -0.54 -0.04 7.59 7.04 1ajoB1 TRP 122 HZ2 -0.57 -0.00 -0.11 -0.04 7.44 6.72 1ajoB1 TRP 122 HZ3 0.21 0.15 -0.13 -0.04 7.13 7.33 1ajoB1 TRP 122 HH2 0.14 -0.01 -0.18 -0.04 7.19 7.11 1ajoB1 ARG 123 H 0.20 0.66 0.43 -0.55 8.46 9.19 1ajoB1 ARG 123 HA 0.08 0.07 1.10 -0.75 4.34 4.84 1ajoB1 ARG 123 HB2 0.07 0.01 0.10 -0.04 1.90 2.04 1ajoB1 ARG 123 HB3 0.05 -0.12 0.02 -0.04 1.80 1.72 1ajoB1 ARG 123 HG2 0.04 0.10 -0.29 -0.04 1.67 1.47 1ajoB1 ARG 123 HG3 0.03 0.00 -0.07 -0.04 1.67 1.59 1ajoB1 ARG 123 HD2 0.03 -0.02 -0.01 -0.04 3.22 3.18 1ajoB1 ARG 123 HD3 0.04 0.05 0.02 -0.04 3.22 3.29 1ajoB1 ALA 124 H 0.06 0.13 0.19 -0.55 8.40 8.23 1ajoB1 ALA 124 HA 0.03 0.12 0.37 -0.75 4.34 4.11 1ajoB1 ALA 124 HB3 0.03 0.03 0.06 -0.04 1.41 1.49 1ajoB1 ASN 125 H 0.04 0.02 -0.19 -0.55 8.53 7.86 1ajoB1 ASN 125 HA 0.02 0.15 0.49 -0.75 4.76 4.67 1ajoB1 ASN 125 HB2 0.04 -0.04 -0.04 -0.04 2.88 2.80 1ajoB1 ASN 125 HB3 0.03 0.04 -0.00 -0.04 2.79 2.82 1ajoB1 ASN 125 HD21 0.03 0.02 -0.00 -0.04 7.03 7.04 1ajoB1 ASN 125 HD22 0.03 0.00 -0.01 -0.04 7.74 7.72 1ajoB1 ASN 126 H 0.04 0.31 -0.32 -0.55 8.53 8.02 1ajoB1 ASN 126 HA 0.04 0.14 0.70 -0.75 4.76 4.89 1ajoB1 ASN 126 HB2 0.08 0.17 0.08 -0.04 2.88 3.17 1ajoB1 ASN 126 HB3 0.06 -0.04 0.23 -0.04 2.79 3.00 1ajoB1 ASN 126 HD21 0.03 -0.17 -0.14 -0.04 7.03 6.71 1ajoB1 ASN 126 HD22 0.05 0.42 -0.17 -0.04 7.74 7.99 1ajoB1 VAL 127 H -0.03 0.37 -0.36 -0.55 8.24 7.67 1ajoB1 VAL 127 HA -0.18 0.15 0.92 -0.75 4.13 4.27 1ajoB1 VAL 127 HB -0.14 0.10 0.21 -0.04 2.12 2.25 1ajoB1 VAL 127 HG13 -0.56 -0.02 -0.16 -0.04 0.97 0.19 1ajoB1 VAL 127 HG23 -0.03 0.00 -0.06 -0.04 0.95 0.82 1ajoB1 ASN 128 H -0.26 0.62 0.21 -0.55 8.53 8.55 1ajoB1 ASN 128 HA -0.10 0.16 0.88 -0.75 4.76 4.95 1ajoB1 ASN 128 HB2 -0.10 0.04 -0.04 -0.04 2.88 2.74 1ajoB1 ASN 128 HB3 -0.05 -0.02 -0.01 -0.04 2.79 2.67 1ajoB1 ASN 128 HD21 0.02 0.32 -0.06 -0.04 7.03 7.27 1ajoB1 ASN 128 HD22 0.02 -0.02 -0.20 -0.04 7.74 7.50 1ajoB1 PHE 129 H 0.12 0.19 0.14 -0.55 8.34 8.24 1ajoB1 PHE 129 HA -0.07 0.32 0.98 -0.75 4.62 5.09 1ajoB1 PHE 129 HB2 0.01 -0.08 0.13 -0.04 3.15 3.17 1ajoB1 PHE 129 HB3 0.02 0.26 -0.07 -0.04 3.06 3.23 1ajoB1 PHE 129 HD2 -0.01 0.16 -0.27 -0.04 7.28 7.12 1ajoB1 PHE 129 HE2 -0.08 0.00 -0.23 -0.04 7.38 7.03 1ajoB1 PHE 129 HZ -0.35 -0.04 -0.20 -0.04 7.32 6.68 1ajoB1 THR 130 H -0.00 0.56 0.23 -0.55 8.28 8.51 1ajoB1 THR 130 HA 0.01 0.10 0.55 -0.75 4.39 4.30 1ajoB1 THR 130 HB -0.00 -0.09 0.14 -0.04 4.32 4.32 1ajoB1 THR 130 HG23 -0.05 0.07 -0.05 -0.04 1.22 1.14 1ajoB1 ASN 131 H 0.02 0.12 0.18 -0.55 8.53 8.30 1ajoB1 ASN 131 HA 0.05 0.21 0.52 -0.75 4.76 4.79 1ajoB1 ASN 131 HB2 0.02 -0.04 0.15 -0.04 2.88 2.96 1ajoB1 ASN 131 HB3 0.02 0.03 0.08 -0.04 2.79 2.88 1ajoB1 ASN 131 HD21 0.02 0.03 0.03 -0.04 7.03 7.07 1ajoB1 ASN 131 HD22 0.01 -0.05 0.09 -0.04 7.74 7.75 1ajoB1 ASP 132 H 0.02 0.00 -0.10 -0.55 8.40 7.78 1ajoB1 ASP 132 HA 0.03 0.20 0.66 -0.75 4.63 4.76 1ajoB1 ASP 132 HB2 0.01 0.05 0.15 -0.04 2.71 2.88 1ajoB1 ASP 132 HB3 0.01 -0.02 0.04 -0.04 2.70 2.70 1ajoB1 GLY 133 H 0.07 0.24 -0.81 -0.55 8.43 7.38 1ajoB1 GLY 133 HA2 0.14 0.18 0.25 -0.51 4.01 4.07 1ajoB1 GLY 133 HA3 0.11 0.01 0.32 -0.51 4.01 3.94 1ajoB1 LYS 134 H 0.07 -0.08 0.05 -0.55 8.42 7.92 1ajoB1 LYS 134 HA 0.11 0.38 1.12 -0.75 4.32 5.18 1ajoB1 LYS 134 HB2 0.02 -0.17 -0.08 -0.04 1.87 1.60 1ajoB1 LYS 134 HB3 0.06 0.02 -0.09 -0.04 1.79 1.73 1ajoB1 LYS 134 HG2 -0.10 0.06 -0.17 -0.04 1.46 1.21 1ajoB1 LYS 134 HG3 -0.01 -0.02 -0.48 -0.04 1.46 0.92 1ajoB1 LYS 134 HD2 0.04 -0.09 -0.13 -0.04 1.69 1.48 1ajoB1 LYS 134 HD3 0.21 -0.00 -0.15 -0.04 1.68 1.69 1ajoB1 LYS 134 HE2 -0.20 -0.00 -0.10 -0.04 2.99 2.65 1ajoB1 LYS 134 HE3 -0.08 0.07 -0.12 -0.04 2.99 2.82 1ajoB1 LEU 135 H -0.10 0.76 0.33 -0.55 8.37 8.81 1ajoB1 LEU 135 HA -0.73 0.13 0.68 -0.75 4.35 3.68 1ajoB1 LEU 135 HB2 -1.44 0.09 0.11 -0.04 1.64 0.35 1ajoB1 LEU 135 HB3 -0.47 -0.11 0.07 -0.04 1.64 1.08 1ajoB1 LEU 135 HG -1.44 -0.03 -0.08 -0.04 1.64 0.05 1ajoB1 LEU 135 HD13 -0.76 -0.02 -0.14 -0.04 0.93 -0.03 1ajoB1 LEU 135 HD23 -1.22 0.00 -0.11 -0.04 0.89 -0.48 1ajoB1 LYS 136 H -0.46 0.69 0.27 -0.55 8.42 8.36 1ajoB1 LYS 136 HA -0.05 0.25 1.06 -0.75 4.32 4.83 1ajoB1 LYS 136 HB2 -0.11 -0.04 -0.24 -0.04 1.87 1.43 1ajoB1 LYS 136 HB3 -0.16 -0.03 -0.02 -0.04 1.79 1.54 1ajoB1 LYS 136 HG2 -0.07 -0.04 -0.26 -0.04 1.46 1.04 1ajoB1 LYS 136 HG3 0.01 0.11 -0.14 -0.04 1.46 1.40 1ajoB1 LYS 136 HD2 -0.26 0.01 -0.16 -0.04 1.69 1.24 1ajoB1 LYS 136 HD3 -0.16 -0.05 -0.14 -0.04 1.68 1.29 1ajoB1 LYS 136 HE2 -0.29 -0.03 -0.13 -0.04 2.99 2.49 1ajoB1 LYS 136 HE3 -0.91 0.01 -0.16 -0.04 2.99 1.90 1ajoB1 LEU 137 H 0.07 0.64 0.32 -0.55 8.37 8.85 1ajoB1 LEU 137 HA -0.02 0.25 0.94 -0.75 4.35 4.76 1ajoB1 LEU 137 HB2 0.15 -0.07 0.09 -0.04 1.64 1.77 1ajoB1 LEU 137 HB3 0.10 0.00 -0.03 -0.04 1.64 1.67 1ajoB1 LEU 137 HG 0.09 0.04 -0.14 -0.04 1.64 1.59 1ajoB1 LEU 137 HD13 0.08 0.01 -0.28 -0.04 0.93 0.69 1ajoB1 LEU 137 HD23 -0.21 -0.01 -0.21 -0.04 0.89 0.42 1ajoB1 GLY 138 H 0.06 0.60 0.34 -0.55 8.43 8.89 1ajoB1 GLY 138 HA2 -0.10 0.36 1.18 -0.51 4.01 4.95 1ajoB1 GLY 138 HA3 -0.02 -0.02 0.26 -0.51 4.01 3.72 1ajoB1 LEU 139 H -0.23 0.56 0.23 -0.55 8.37 8.38 1ajoB1 LEU 139 HA -0.01 0.30 1.01 -0.75 4.35 4.90 1ajoB1 LEU 139 HB2 -0.07 -0.04 -0.05 -0.04 1.64 1.44 1ajoB1 LEU 139 HB3 -0.13 -0.06 0.21 -0.04 1.64 1.62 1ajoB1 LEU 139 HG -0.09 0.04 -0.03 -0.04 1.64 1.52 1ajoB1 LEU 139 HD13 -0.11 0.03 -0.02 -0.04 0.93 0.78 1ajoB1 LEU 139 HD23 -0.35 -0.03 -0.18 -0.04 0.89 0.29 1ajoB1 THR 140 H 0.02 0.39 0.15 -0.55 8.28 8.29 1ajoB1 THR 140 HA 0.01 0.14 0.65 -0.75 4.39 4.44 1ajoB1 THR 140 HB 0.02 -0.01 0.15 -0.04 4.32 4.44 1ajoB1 THR 140 HG23 -0.03 -0.00 -0.13 -0.04 1.22 1.03 1ajoB1 SER 141 H 0.05 0.24 0.13 -0.55 8.46 8.34 1ajoB1 SER 141 HA 0.00 0.20 0.96 -0.75 4.49 4.89 1ajoB1 SER 141 HB2 0.23 0.04 -0.07 -0.04 3.95 4.11 1ajoB1 SER 141 HB3 0.06 -0.03 0.09 -0.04 3.93 4.01 1ajoB1 SER 142 H -0.08 0.25 0.10 -0.55 8.46 8.18 1ajoB1 SER 142 HA -0.01 0.19 0.89 -0.75 4.49 4.80 1ajoB1 SER 142 HB2 -0.02 0.00 0.05 -0.04 3.95 3.94 1ajoB1 SER 142 HB3 -0.01 -0.02 -0.01 -0.04 3.93 3.85 1ajoB1 ALA 143 H -0.12 0.36 0.13 -0.55 8.40 8.22 1ajoB1 ALA 143 HA -0.01 0.10 0.43 -0.75 4.34 4.10 1ajoB1 ALA 143 HB3 -0.03 0.04 -0.04 -0.04 1.41 1.34 1ajoB1 TYR 144 H 0.10 0.12 0.10 -0.55 8.29 8.06 1ajoB1 TYR 144 HA -0.09 0.04 0.42 -0.75 4.56 4.17 1ajoB1 TYR 144 HB2 -0.04 0.01 0.12 -0.04 3.06 3.11 1ajoB1 TYR 144 HB3 -0.06 0.01 0.06 -0.04 2.98 2.96 1ajoB1 TYR 144 HD2 -0.03 0.00 -0.03 -0.04 7.15 7.04 1ajoB1 TYR 144 HE2 -0.01 0.02 -0.03 -0.04 6.85 6.79 1ajoB1 ASN 145 H -0.67 0.11 0.17 -0.55 8.53 7.59 1ajoB1 ASN 145 HA -0.66 0.02 0.27 -0.75 4.76 3.64 1ajoB1 ASN 145 HB2 -0.65 -0.01 -0.30 -0.04 2.88 1.89 1ajoB1 ASN 145 HB3 -0.26 0.01 0.21 -0.04 2.79 2.71 1ajoB1 ASN 145 HD21 -0.15 0.00 -0.01 -0.04 7.03 6.83 1ajoB1 ASN 145 HD22 -0.18 0.00 -0.01 -0.04 7.74 7.51 1ajoB1 LYS 146 H -0.65 0.42 -0.25 -0.55 8.42 7.38 1ajoB1 LYS 146 HA -0.33 0.16 0.83 -0.75 4.32 4.23 1ajoB1 LYS 146 HB2 -0.19 0.12 -0.19 -0.04 1.87 1.57 1ajoB1 LYS 146 HB3 -0.22 -0.15 0.09 -0.04 1.79 1.47 1ajoB1 LYS 146 HG2 -0.11 -0.08 -0.13 -0.04 1.46 1.11 1ajoB1 LYS 146 HG3 -0.11 0.03 0.01 -0.04 1.46 1.35 1ajoB1 LYS 146 HD2 -0.06 -0.03 -0.12 -0.04 1.69 1.44 1ajoB1 LYS 146 HD3 -0.05 0.00 -0.07 -0.04 1.68 1.52 1ajoB1 LYS 146 HE2 -0.06 -0.05 -0.12 -0.04 2.99 2.72 1ajoB1 LYS 146 HE3 -0.04 -0.01 -0.07 -0.04 2.99 2.83 1ajoB1 PHE 147 H -0.08 0.24 0.16 -0.55 8.34 8.11 1ajoB1 PHE 147 HA -0.02 0.27 1.10 -0.75 4.62 5.22 1ajoB1 PHE 147 HB2 -0.05 0.13 0.18 -0.04 3.15 3.37 1ajoB1 PHE 147 HB3 -0.04 0.04 0.06 -0.04 3.06 3.09 1ajoB1 PHE 147 HD2 0.04 0.14 -0.09 -0.04 7.28 7.33 1ajoB1 PHE 147 HE2 0.02 0.08 -0.11 -0.04 7.38 7.32 1ajoB1 PHE 147 HZ -0.11 -0.03 -0.06 -0.04 7.32 7.08 1ajoB1 ASP 148 H 0.12 0.72 0.32 -0.55 8.40 9.01 1ajoB1 ASP 148 HA -0.01 0.17 1.07 -0.75 4.63 5.10 1ajoB1 ASP 148 HB2 0.03 -0.08 0.01 -0.04 2.71 2.63 1ajoB1 ASP 148 HB3 0.03 0.05 0.01 -0.04 2.70 2.75 1ajoB1 CYS 149 H 0.01 0.62 0.32 -0.55 8.50 8.91 1ajoB1 CYS 149 HA 0.10 0.32 1.05 -0.75 4.58 5.29 1ajoB1 CYS 149 HB2 0.22 0.41 0.32 -0.04 2.97 3.87 1ajoB1 CYS 149 HB3 0.02 -0.06 -0.20 -0.04 2.97 2.69 1ajoB1 ALA 150 H 0.45 0.40 0.30 -0.55 8.40 9.01 1ajoB1 ALA 150 HA 0.33 0.08 0.95 -0.75 4.34 4.93 1ajoB1 ALA 150 HB3 0.10 0.01 -0.06 -0.04 1.41 1.42 1ajoB1 GLU 151 H -0.01 0.27 0.16 -0.55 8.60 8.46 1ajoB1 GLU 151 HA -0.11 0.31 0.94 -0.75 4.29 4.67 1ajoB1 GLU 151 HB2 -1.69 0.00 -0.09 -0.04 2.09 0.27 1ajoB1 GLU 151 HB3 -1.15 -0.10 0.07 -0.04 1.99 0.77 1ajoB1 GLU 151 HG2 -0.35 0.02 -0.33 -0.04 2.34 1.63 1ajoB1 GLU 151 HG3 -0.28 0.09 -0.08 -0.04 2.34 2.03 1ajoB1 TYR 152 H 0.01 0.71 0.36 -0.55 8.29 8.82 1ajoB1 TYR 152 HA -0.03 0.23 1.05 -0.75 4.56 5.05 1ajoB1 TYR 152 HB2 -0.19 -0.05 -0.04 -0.04 3.06 2.74 1ajoB1 TYR 152 HB3 -0.22 -0.02 0.09 -0.04 2.98 2.79 1ajoB1 TYR 152 HD2 -0.30 0.01 -0.10 -0.04 7.15 6.71 1ajoB1 TYR 152 HE2 -0.32 -0.02 -0.17 -0.04 6.85 6.31 1ajoB1 ARG 153 H -0.06 0.61 0.35 -0.55 8.46 8.80 1ajoB1 ARG 153 HA 0.22 0.23 0.92 -0.75 4.34 4.95 1ajoB1 ARG 153 HB2 -0.03 0.10 0.06 -0.04 1.90 1.98 1ajoB1 ARG 153 HB3 -0.08 -0.08 -0.21 -0.04 1.80 1.39 1ajoB1 ARG 153 HG2 -0.03 0.03 -0.02 -0.04 1.67 1.61 1ajoB1 ARG 153 HG3 -0.00 0.11 -0.13 -0.04 1.67 1.61 1ajoB1 ARG 153 HD2 -0.05 0.02 -0.15 -0.04 3.22 3.00 1ajoB1 ARG 153 HD3 -0.15 -0.09 -0.21 -0.04 3.22 2.73 1ajoB1 SER 154 H 0.05 0.59 0.36 -0.55 8.46 8.92 1ajoB1 SER 154 HA -0.67 0.15 0.79 -0.75 4.49 4.01 1ajoB1 SER 154 HB2 -0.50 -0.03 0.24 -0.04 3.95 3.62 1ajoB1 SER 154 HB3 -0.68 -0.05 0.25 -0.04 3.93 3.42 1ajoB1 THR 155 H -0.36 0.55 0.23 -0.55 8.28 8.15 1ajoB1 THR 155 HA -0.09 0.09 0.61 -0.75 4.39 4.24 1ajoB1 THR 155 HB -0.09 -0.04 0.02 -0.04 4.32 4.17 1ajoB1 THR 155 HG23 -0.05 -0.02 -0.30 -0.04 1.22 0.82 1ajoB1 ASN 156 H -0.29 0.00 0.08 -0.55 8.53 7.78 1ajoB1 ASN 156 HA -0.23 0.15 0.64 -0.75 4.76 4.56 1ajoB1 ASN 156 HB2 -0.44 -0.04 0.07 -0.04 2.88 2.43 1ajoB1 ASN 156 HB3 -0.50 0.08 0.13 -0.04 2.79 2.45 1ajoB1 ASN 156 HD21 -0.14 0.00 -0.03 -0.04 7.03 6.83 1ajoB1 ASN 156 HD22 -0.18 0.04 0.02 -0.04 7.74 7.58 1ajoB1 ILE 157 H -0.37 0.12 0.15 -0.55 8.25 7.60 1ajoB1 ILE 157 HA -0.22 0.31 0.78 -0.75 4.18 4.30 1ajoB1 ILE 157 HB -0.09 0.01 -0.27 -0.04 1.89 1.50 1ajoB1 ILE 157 HG12 -0.15 -0.04 0.04 -0.04 1.49 1.29 1ajoB1 ILE 157 HG13 -0.18 -0.03 -0.09 -0.04 1.21 0.87 1ajoB1 ILE 157 HG23 -0.12 -0.00 -0.22 -0.04 0.93 0.55 1ajoB1 ILE 157 HD13 -0.07 -0.00 -0.09 -0.04 0.88 0.69 1ajoB1 TYR 158 H 0.05 0.56 0.29 -0.55 8.29 8.64 1ajoB1 TYR 158 HA -0.03 0.14 0.90 -0.75 4.56 4.81 1ajoB1 TYR 158 HB2 0.02 -0.00 0.00 -0.04 3.06 3.04 1ajoB1 TYR 158 HB3 -0.69 0.01 -0.01 -0.04 2.98 2.26 1ajoB1 TYR 158 HD2 -0.01 0.03 -0.02 -0.04 7.15 7.10 1ajoB1 TYR 158 HE2 -0.11 0.01 -0.04 -0.04 6.85 6.67 1ajoB1 GLY 159 H 0.17 0.13 0.08 -0.55 8.43 8.26 1ajoB1 GLY 159 HA2 -0.12 0.17 0.75 -0.51 4.01 4.30 1ajoB1 GLY 159 HA3 -0.12 -0.03 0.37 -0.51 4.01 3.72 1ajoB1 TYR 160 H -0.54 0.06 0.12 -0.55 8.29 7.38 1ajoB1 TYR 160 HA -0.57 0.14 0.37 -0.75 4.56 3.74 1ajoB1 TYR 160 HB2 -0.22 -0.12 0.15 -0.04 3.06 2.83 1ajoB1 TYR 160 HB3 -0.29 0.08 0.23 -0.04 2.98 2.96 1ajoB1 TYR 160 HD2 -0.85 0.02 -0.17 -0.04 7.15 6.10 1ajoB1 TYR 160 HE2 -0.32 0.12 -0.13 -0.04 6.85 6.48 1ajoB1 GLY 161 H 0.31 0.64 0.43 -0.55 8.43 9.26 1ajoB1 GLY 161 HA2 0.07 -0.03 0.27 -0.51 4.01 3.80 1ajoB1 GLY 161 HA3 0.09 0.17 0.82 -0.51 4.01 4.58 1ajoB1 LEU 162 H -0.11 0.54 0.31 -0.55 8.37 8.57 1ajoB1 LEU 162 HA 0.22 0.17 1.12 -0.75 4.35 5.11 1ajoB1 LEU 162 HB2 0.03 -0.01 0.08 -0.04 1.64 1.70 1ajoB1 LEU 162 HB3 -0.05 -0.05 0.21 -0.04 1.64 1.71 1ajoB1 LEU 162 HG 0.05 0.05 -0.28 -0.04 1.64 1.41 1ajoB1 LEU 162 HD13 0.08 0.02 -0.12 -0.04 0.93 0.87 1ajoB1 LEU 162 HD23 -0.05 -0.01 -0.09 -0.04 0.89 0.70 1ajoB1 TYR 163 H 0.26 0.68 0.40 -0.55 8.29 9.08 1ajoB1 TYR 163 HA 0.16 0.20 1.02 -0.75 4.56 5.19 1ajoB1 TYR 163 HB2 -0.81 -0.01 0.25 -0.04 3.06 2.45 1ajoB1 TYR 163 HB3 0.01 -0.01 -0.01 -0.04 2.98 2.93 1ajoB1 TYR 163 HD2 0.28 0.05 -0.08 -0.04 7.15 7.36 1ajoB1 TYR 163 HE2 0.35 0.03 -0.13 -0.04 6.85 7.05 1ajoB1 GLU 164 H 0.16 0.81 0.43 -0.55 8.60 9.45 1ajoB1 GLU 164 HA 0.07 0.33 1.28 -0.75 4.29 5.22 1ajoB1 GLU 164 HB2 0.40 -0.07 0.03 -0.04 2.09 2.41 1ajoB1 GLU 164 HB3 0.23 -0.00 0.03 -0.04 1.99 2.21 1ajoB1 GLU 164 HG2 0.11 0.01 -0.21 -0.04 2.34 2.21 1ajoB1 GLU 164 HG3 0.10 -0.01 -0.33 -0.04 2.34 2.06 1ajoB1 VAL 165 H -0.09 0.69 0.42 -0.55 8.24 8.71 1ajoB1 VAL 165 HA -0.36 0.24 1.05 -0.75 4.13 4.30 1ajoB1 VAL 165 HB -1.04 0.01 -0.18 -0.04 2.12 0.86 1ajoB1 VAL 165 HG13 -0.27 0.00 -0.03 -0.04 0.97 0.63 1ajoB1 VAL 165 HG23 0.02 0.02 -0.11 -0.04 0.95 0.84 1ajoB1 SER 166 H -0.86 0.52 0.34 -0.55 8.46 7.92 1ajoB1 SER 166 HA -0.32 0.32 1.09 -0.75 4.49 4.83 1ajoB1 SER 166 HB2 -1.63 -0.01 0.08 -0.04 3.95 2.35 1ajoB1 SER 166 HB3 -1.10 -0.15 0.31 -0.04 3.93 2.95 1ajoB1 MET 167 H 0.13 0.50 0.39 -0.55 8.47 8.94 1ajoB1 MET 167 HA 0.04 0.09 0.85 -0.75 4.52 4.74 1ajoB1 MET 167 HB2 -0.64 0.10 0.08 -0.04 2.15 1.64 1ajoB1 MET 167 HB3 -0.05 -0.05 -0.17 -0.04 2.03 1.73 1ajoB1 MET 167 HG2 0.23 -0.02 -0.11 -0.04 2.63 2.69 1ajoB1 MET 167 HG3 -0.21 0.03 -0.35 -0.04 2.56 1.99 1ajoB1 MET 167 HE3 -0.07 -0.01 -0.24 -0.04 2.10 1.74 1ajoB1 LYS 168 H -0.51 0.69 0.21 -0.55 8.42 8.26 1ajoB1 LYS 168 HA -0.42 0.31 0.82 -0.75 4.32 4.28 1ajoB1 LYS 168 HB2 -1.29 -0.04 -0.31 -0.04 1.87 0.19 1ajoB1 LYS 168 HB3 -0.79 -0.14 0.10 -0.04 1.79 0.92 1ajoB1 LYS 168 HG2 -0.32 -0.05 -0.09 -0.04 1.46 0.96 1ajoB1 LYS 168 HG3 -0.33 0.17 0.05 -0.04 1.46 1.31 1ajoB1 LYS 168 HD2 -0.20 0.34 -0.22 -0.04 1.69 1.58 1ajoB1 LYS 168 HD3 -0.41 -0.18 -0.32 -0.04 1.68 0.73 1ajoB1 LYS 168 HE2 -0.11 -0.03 -0.12 -0.04 2.99 2.68 1ajoB1 LYS 168 HE3 -0.50 -0.09 -0.13 -0.04 2.99 2.23 1ajoB1 PRO 169 HA -0.28 -0.01 0.66 -0.51 4.44 4.31 1ajoB1 PRO 169 HB2 -0.25 0.11 -0.14 -0.04 2.28 1.96 1ajoB1 PRO 169 HB3 -0.58 -0.01 0.05 -0.04 2.02 1.44 1ajoB1 PRO 169 HG2 -0.37 -0.03 -0.22 -0.04 2.03 1.37 1ajoB1 PRO 169 HG3 -1.05 0.02 -0.05 -0.04 2.03 0.91 1ajoB1 PRO 169 HD2 -0.41 0.41 0.04 -0.04 3.68 3.68 1ajoB1 PRO 169 HD3 -0.82 0.11 0.01 -0.04 3.65 2.91 1ajoB1 ALA 170 H -0.13 0.02 0.12 -0.55 8.40 7.86 1ajoB1 ALA 170 HA -0.10 0.17 0.45 -0.75 4.34 4.11 1ajoB1 ALA 170 HB3 -0.09 0.02 -0.14 -0.04 1.41 1.15 1ajoB1 LYS 171 H -0.08 0.20 0.18 -0.55 8.42 8.17 1ajoB1 LYS 171 HA -0.10 0.17 1.00 -0.75 4.32 4.63 1ajoB1 LYS 171 HB2 -0.08 -0.02 0.04 -0.04 1.87 1.76 1ajoB1 LYS 171 HB3 -0.06 0.00 0.19 -0.04 1.79 1.88 1ajoB1 LYS 171 HG2 -0.06 0.00 -0.21 -0.04 1.46 1.15 1ajoB1 LYS 171 HG3 -0.07 0.05 0.02 -0.04 1.46 1.42 1ajoB1 LYS 171 HD2 -0.05 -0.07 -0.02 -0.04 1.69 1.51 1ajoB1 LYS 171 HD3 -0.04 0.03 -0.02 -0.04 1.68 1.61 1ajoB1 LYS 171 HE2 -0.04 0.01 -0.03 -0.04 2.99 2.90 1ajoB1 LYS 171 HE3 -0.05 0.04 -0.04 -0.04 2.99 2.90 1ajoB1 ASN 172 H -0.10 0.38 0.09 -0.55 8.53 8.35 1ajoB1 ASN 172 HA -0.06 -0.00 0.32 -0.75 4.76 4.26 1ajoB1 ASN 172 HB2 -0.06 0.18 -0.15 -0.04 2.88 2.81 1ajoB1 ASN 172 HB3 -0.06 -0.02 -0.21 -0.04 2.79 2.46 1ajoB1 ASN 172 HD21 -0.07 -0.19 0.01 -0.04 7.03 6.74 1ajoB1 ASN 172 HD22 0.05 0.54 -0.13 -0.04 7.74 8.15 1ajoB1 THR 173 H -0.07 0.09 0.09 -0.55 8.28 7.84 1ajoB1 THR 173 HA -0.11 0.02 0.36 -0.75 4.39 3.91 1ajoB1 THR 173 HB -0.07 -0.01 0.16 -0.04 4.32 4.36 1ajoB1 THR 173 HG23 -0.06 -0.01 0.04 -0.04 1.22 1.14 1ajoB1 GLY 174 H -0.15 0.47 0.15 -0.55 8.43 8.36 1ajoB1 GLY 174 HA2 -0.17 0.23 0.08 -0.51 4.01 3.64 1ajoB1 GLY 174 HA3 -0.02 -0.11 0.07 -0.51 4.01 3.45 1ajoB1 ILE 175 H -0.31 0.21 -0.05 -0.55 8.25 7.55 1ajoB1 ILE 175 HA -0.61 0.22 1.23 -0.75 4.18 4.27 1ajoB1 ILE 175 HB -0.42 0.02 0.03 -0.04 1.89 1.48 1ajoB1 ILE 175 HG12 -0.21 0.30 -0.14 -0.04 1.49 1.40 1ajoB1 ILE 175 HG13 -0.28 -0.12 -0.32 -0.04 1.21 0.45 1ajoB1 ILE 175 HG23 -0.40 0.02 -0.27 -0.04 0.93 0.24 1ajoB1 ILE 175 HD13 -0.17 -0.01 -0.32 -0.04 0.88 0.34 1ajoB1 VAL 176 H -0.89 0.53 0.36 -0.55 8.24 7.69 1ajoB1 VAL 176 HA -0.45 0.29 1.05 -0.75 4.13 4.26 1ajoB1 VAL 176 HB -1.92 -0.05 -0.06 -0.04 2.12 0.05 1ajoB1 VAL 176 HG13 -0.07 -0.01 -0.35 -0.04 0.97 0.50 1ajoB1 VAL 176 HG23 -0.91 -0.01 -0.29 -0.04 0.95 -0.30 1ajoB1 SER 177 H -0.08 0.61 0.36 -0.55 8.46 8.80 1ajoB1 SER 177 HA 0.08 0.28 1.12 -0.75 4.49 5.21 1ajoB1 SER 177 HB2 0.07 -0.01 0.19 -0.04 3.95 4.15 1ajoB1 SER 177 HB3 0.07 0.05 0.20 -0.04 3.93 4.22 1ajoB1 SER 178 H 0.38 0.47 0.38 -0.55 8.46 9.15 1ajoB1 SER 178 HA 0.37 0.25 1.09 -0.75 4.49 5.45 1ajoB1 SER 178 HB2 0.38 0.08 0.03 -0.04 3.95 4.41 1ajoB1 SER 178 HB3 0.33 -0.07 -0.24 -0.04 3.93 3.91 1ajoB1 PHE 179 H 0.56 0.73 0.40 -0.55 8.34 9.48 1ajoB1 PHE 179 HA 0.36 0.23 0.82 -0.75 4.62 5.28 1ajoB1 PHE 179 HB2 0.45 0.01 -0.01 -0.04 3.15 3.55 1ajoB1 PHE 179 HB3 0.41 -0.05 0.15 -0.04 3.06 3.52 1ajoB1 PHE 179 HD2 0.32 -0.02 -0.07 -0.04 7.28 7.47 1ajoB1 PHE 179 HE2 0.11 -0.02 -0.14 -0.04 7.38 7.29 1ajoB1 PHE 179 HZ 0.28 -0.02 -0.13 -0.04 7.32 7.41 1ajoB1 PHE 180 H -0.34 0.68 0.38 -0.55 8.34 8.50 1ajoB1 PHE 180 HA 0.08 0.14 0.77 -0.75 4.62 4.86 1ajoB1 PHE 180 HB2 0.14 0.17 0.14 -0.04 3.15 3.56 1ajoB1 PHE 180 HB3 0.20 -0.08 -0.07 -0.04 3.06 3.07 1ajoB1 PHE 180 HD2 0.22 0.05 -0.39 -0.04 7.28 7.13 1ajoB1 PHE 180 HE2 0.08 -0.04 -0.29 -0.04 7.38 7.09 1ajoB1 PHE 180 HZ -0.01 -0.02 -0.24 -0.04 7.32 7.01 1ajoB1 THR 181 H 0.11 0.46 0.40 -0.55 8.28 8.70 1ajoB1 THR 181 HA -0.08 0.37 1.10 -0.75 4.39 5.02 1ajoB1 THR 181 HB -0.11 0.02 0.01 -0.04 4.32 4.20 1ajoB1 THR 181 HG23 -0.22 0.00 -0.11 -0.04 1.22 0.85 1ajoB1 TYR 182 H 0.06 0.49 0.30 -0.55 8.29 8.59 1ajoB1 TYR 182 HA 0.18 0.22 0.84 -0.75 4.56 5.05 1ajoB1 TYR 182 HB2 0.51 0.03 -0.28 -0.04 3.06 3.28 1ajoB1 TYR 182 HB3 0.08 -0.01 -0.14 -0.04 2.98 2.88 1ajoB1 TYR 182 HD2 0.24 -0.00 -0.25 -0.04 7.15 7.10 1ajoB1 TYR 182 HE2 -0.08 -0.06 -0.20 -0.04 6.85 6.48 1ajoB1 THR 183 H -0.56 0.48 0.29 -0.55 8.28 7.94 1ajoB1 THR 183 HA -0.35 0.09 0.63 -0.75 4.39 4.01 1ajoB1 THR 183 HB -0.11 0.10 -0.03 -0.04 4.32 4.24 1ajoB1 THR 183 HG23 -0.04 0.07 -0.06 -0.04 1.22 1.15 1ajoB1 GLY 184 H 0.10 0.21 0.12 -0.55 8.43 8.31 1ajoB1 GLY 184 HA2 0.02 0.16 -0.03 -0.51 4.01 3.65 1ajoB1 GLY 184 HA3 -0.08 0.02 0.35 -0.51 4.01 3.79 1ajoB1 PRO 185 HA 0.02 0.14 0.38 -0.51 4.44 4.47 1ajoB1 PRO 185 HB2 -0.03 0.04 0.03 -0.04 2.28 2.28 1ajoB1 PRO 185 HB3 0.00 0.06 0.10 -0.04 2.02 2.14 1ajoB1 PRO 185 HG2 -0.06 0.04 0.07 -0.04 2.03 2.04 1ajoB1 PRO 185 HG3 0.01 0.05 0.07 -0.04 2.03 2.12 1ajoB1 PRO 185 HD2 -0.05 0.09 0.16 -0.04 3.68 3.84 1ajoB1 PRO 185 HD3 0.07 0.10 0.11 -0.04 3.65 3.88 1ajoB1 ALA 186 H -0.03 0.08 -0.29 -0.55 8.40 7.62 1ajoB1 ALA 186 HA -0.13 0.10 0.39 -0.75 4.34 3.95 1ajoB1 ALA 186 HB3 -0.25 0.01 -0.02 -0.04 1.41 1.11 1ajoB1 HIS 187 H 0.04 0.47 -0.21 -0.55 8.41 8.17 1ajoB1 HIS 187 HA -0.00 0.22 0.86 -0.75 4.63 4.95 1ajoB1 HIS 187 HB2 -0.01 -0.07 0.10 -0.04 3.26 3.24 1ajoB1 HIS 187 HB3 -0.00 0.06 0.15 -0.04 3.20 3.37 1ajoB1 HIS 187 HD2 0.01 0.07 -0.04 -0.04 6.97 6.97 1ajoB1 HIS 187 HE1 0.26 -0.03 -0.17 -0.04 7.75 7.77 1ajoB1 GLY 188 H 0.01 0.35 -0.21 -0.55 8.43 8.04 1ajoB1 GLY 188 HA2 0.01 0.03 0.30 -0.51 4.01 3.84 1ajoB1 GLY 188 HA3 0.02 0.09 0.55 -0.51 4.01 4.15 1ajoB1 THR 189 H 0.05 0.23 -0.18 -0.55 8.28 7.83 1ajoB1 THR 189 HA 0.03 0.23 0.90 -0.75 4.39 4.80 1ajoB1 THR 189 HB 0.03 -0.11 0.09 -0.04 4.32 4.29 1ajoB1 THR 189 HG23 0.03 0.05 -0.26 -0.04 1.22 0.99 1ajoB1 GLN 190 H 0.05 0.11 0.05 -0.55 8.47 8.14 1ajoB1 GLN 190 HA 0.09 0.12 0.45 -0.75 4.36 4.26 1ajoB1 GLN 190 HB2 0.08 -0.04 0.08 -0.04 2.15 2.23 1ajoB1 GLN 190 HB3 0.06 0.06 0.06 -0.04 2.02 2.16 1ajoB1 GLN 190 HG2 0.05 -0.01 0.01 -0.04 2.40 2.41 1ajoB1 GLN 190 HG3 0.06 -0.06 -0.34 -0.04 2.39 2.02 1ajoB1 GLN 190 HE21 0.05 0.10 -0.06 -0.04 6.97 7.02 1ajoB1 GLN 190 HE22 0.05 -0.16 -0.06 -0.04 7.69 7.48 1ajoB1 TRP 191 H 0.24 0.10 0.09 -0.55 7.97 7.85 1ajoB1 TRP 191 HA -0.15 0.40 0.66 -0.75 4.62 4.77 1ajoB1 TRP 191 HB2 -0.03 0.02 0.11 -0.04 3.23 3.29 1ajoB1 TRP 191 HB3 -0.02 -0.20 0.17 -0.04 3.23 3.14 1ajoB1 TRP 191 HD1 -0.20 0.26 -0.14 -0.04 7.22 7.10 1ajoB1 TRP 191 HE1 0.18 0.01 -0.17 -0.04 10.20 10.18 1ajoB1 TRP 191 HE3 -0.08 -0.09 -0.00 -0.04 7.59 7.37 1ajoB1 TRP 191 HZ2 -0.72 -0.01 -0.11 -0.04 7.44 6.56 1ajoB1 TRP 191 HZ3 -0.19 0.12 -0.03 -0.04 7.13 6.99 1ajoB1 TRP 191 HH2 -0.57 0.00 -0.07 -0.04 7.19 6.51 1ajoB1 ASP 192 H 0.07 0.50 0.22 -0.55 8.40 8.65 1ajoB1 ASP 192 HA -0.07 0.27 0.93 -0.75 4.63 5.00 1ajoB1 ASP 192 HB2 0.01 0.07 0.08 -0.04 2.71 2.84 1ajoB1 ASP 192 HB3 -0.03 0.08 -0.02 -0.04 2.70 2.69 1ajoB1 GLU 193 H -0.04 0.59 0.37 -0.55 8.60 8.98 1ajoB1 GLU 193 HA 0.06 0.26 0.79 -0.75 4.29 4.65 1ajoB1 GLU 193 HB2 0.62 0.01 -0.17 -0.04 2.09 2.51 1ajoB1 GLU 193 HB3 0.43 -0.11 -0.03 -0.04 1.99 2.23 1ajoB1 GLU 193 HG2 0.36 -0.11 -0.42 -0.04 2.34 2.13 1ajoB1 GLU 193 HG3 0.50 0.31 0.02 -0.04 2.34 3.13 1ajoB1 ILE 194 H -0.05 0.39 0.31 -0.55 8.25 8.35 1ajoB1 ILE 194 HA -0.03 0.19 1.14 -0.75 4.18 4.72 1ajoB1 ILE 194 HB -0.84 -0.07 0.14 -0.04 1.89 1.07 1ajoB1 ILE 194 HG12 -0.63 0.04 -0.02 -0.04 1.49 0.84 1ajoB1 ILE 194 HG13 -0.56 -0.05 -0.50 -0.04 1.21 0.06 1ajoB1 ILE 194 HG23 -1.00 0.01 -0.07 -0.04 0.93 -0.17 1ajoB1 ILE 194 HD13 -1.67 0.01 -0.12 -0.04 0.88 -0.94 1ajoB1 ASP 195 H 0.22 0.78 0.36 -0.55 8.40 9.20 1ajoB1 ASP 195 HA 0.34 0.27 1.40 -0.75 4.63 5.89 1ajoB1 ASP 195 HB2 0.18 -0.07 -0.14 -0.04 2.71 2.64 1ajoB1 ASP 195 HB3 0.21 0.03 -0.25 -0.04 2.70 2.65 1ajoB1 ILE 196 H 0.46 0.66 0.36 -0.55 8.25 9.18 1ajoB1 ILE 196 HA 0.38 0.19 0.93 -0.75 4.18 4.93 1ajoB1 ILE 196 HB 0.60 0.02 0.23 -0.04 1.89 2.70 1ajoB1 ILE 196 HG12 0.83 0.03 0.00 -0.04 1.49 2.32 1ajoB1 ILE 196 HG13 0.95 -0.03 -0.31 -0.04 1.21 1.78 1ajoB1 ILE 196 HG23 0.03 -0.01 -0.07 -0.04 0.93 0.83 1ajoB1 ILE 196 HD13 0.72 -0.02 -0.15 -0.04 0.88 1.38 1ajoB1 GLU 197 H -0.11 0.68 0.28 -0.55 8.60 8.90 1ajoB1 GLU 197 HA 0.06 0.24 1.16 -0.75 4.29 5.00 1ajoB1 GLU 197 HB2 0.06 0.02 0.02 -0.04 2.09 2.14 1ajoB1 GLU 197 HB3 0.03 -0.01 -0.13 -0.04 1.99 1.84 1ajoB1 GLU 197 HG2 0.20 0.01 -0.13 -0.04 2.34 2.38 1ajoB1 GLU 197 HG3 0.18 -0.03 -0.42 -0.04 2.34 2.03 1ajoB1 PHE 198 H 0.09 0.81 0.36 -0.55 8.34 9.05 1ajoB1 PHE 198 HA -0.15 0.13 0.95 -0.75 4.62 4.79 1ajoB1 PHE 198 HB2 -0.13 -0.04 0.26 -0.04 3.15 3.21 1ajoB1 PHE 198 HB3 -0.15 0.05 0.01 -0.04 3.06 2.92 1ajoB1 PHE 198 HD2 -0.13 0.12 0.02 -0.04 7.28 7.25 1ajoB1 PHE 198 HE2 -0.29 0.00 -0.09 -0.04 7.38 6.96 1ajoB1 PHE 198 HZ -1.99 -0.01 -0.06 -0.04 7.32 5.22 1ajoB1 LEU 199 H -0.13 0.22 0.09 -0.55 8.37 8.01 1ajoB1 LEU 199 HA -0.35 0.18 0.74 -0.75 4.35 4.16 1ajoB1 LEU 199 HB2 -0.22 -0.04 0.11 -0.04 1.64 1.45 1ajoB1 LEU 199 HB3 -0.42 0.05 0.05 -0.04 1.64 1.28 1ajoB1 LEU 199 HG -0.17 0.00 -0.01 -0.04 1.64 1.42 1ajoB1 LEU 199 HD13 -0.22 0.03 -0.04 -0.04 0.93 0.66 1ajoB1 LEU 199 HD23 -0.37 -0.02 -0.22 -0.04 0.89 0.23 1ajoB1 GLY 200 H -0.29 0.68 0.27 -0.55 8.43 8.56 1ajoB1 GLY 200 HA2 -0.13 0.13 0.24 -0.51 4.01 3.74 1ajoB1 GLY 200 HA3 -0.18 0.18 0.30 -0.51 4.01 3.80 1ajoB1 LYS 201 H -0.20 0.14 -0.33 -0.55 8.42 7.47 1ajoB1 LYS 201 HA -0.11 -0.00 0.39 -0.75 4.32 3.85 1ajoB1 LYS 201 HB2 -0.10 -0.03 0.04 -0.04 1.87 1.74 1ajoB1 LYS 201 HB3 -0.14 0.00 0.10 -0.04 1.79 1.72 1ajoB1 LYS 201 HG2 -0.22 0.04 -0.06 -0.04 1.46 1.17 1ajoB1 LYS 201 HG3 -0.15 0.02 -0.18 -0.04 1.46 1.10 1ajoB1 LYS 201 HD2 -0.09 -0.06 -0.14 -0.04 1.69 1.36 1ajoB1 LYS 201 HD3 -0.11 -0.05 -0.26 -0.04 1.68 1.21 1ajoB1 LYS 201 HE2 -0.20 0.23 0.07 -0.04 2.99 3.04 1ajoB1 LYS 201 HE3 -0.11 -0.09 -0.04 -0.04 2.99 2.71 1ajoB1 ASP 202 H -0.11 0.57 -0.27 -0.55 8.40 8.04 1ajoB1 ASP 202 HA -0.07 0.05 0.43 -0.75 4.63 4.29 1ajoB1 ASP 202 HB2 -0.07 0.14 -0.06 -0.04 2.71 2.67 1ajoB1 ASP 202 HB3 -0.09 0.01 0.10 -0.04 2.70 2.69 1ajoB1 THR 203 H -0.06 0.19 0.04 -0.55 8.28 7.91 1ajoB1 THR 203 HA -0.02 0.28 0.51 -0.75 4.39 4.41 1ajoB1 THR 203 HB -0.08 -0.08 0.18 -0.04 4.32 4.29 1ajoB1 THR 203 HG23 -0.09 0.04 -0.17 -0.04 1.22 0.96 1ajoB1 THR 204 H -0.06 0.04 -0.47 -0.55 8.28 7.24 1ajoB1 THR 204 HA -0.10 0.40 1.07 -0.75 4.39 5.00 1ajoB1 THR 204 HB -0.08 -0.03 0.11 -0.04 4.32 4.28 1ajoB1 THR 204 HG23 -0.03 -0.02 -0.10 -0.04 1.22 1.03 1ajoB1 LYS 205 H -0.07 0.35 -0.07 -0.55 8.42 8.07 1ajoB1 LYS 205 HA -0.16 0.16 0.97 -0.75 4.32 4.55 1ajoB1 LYS 205 HB2 -0.12 0.06 0.04 -0.04 1.87 1.81 1ajoB1 LYS 205 HB3 -0.15 0.02 0.05 -0.04 1.79 1.67 1ajoB1 LYS 205 HG2 -0.11 0.04 -0.22 -0.04 1.46 1.13 1ajoB1 LYS 205 HG3 -0.09 -0.09 -0.18 -0.04 1.46 1.06 1ajoB1 LYS 205 HD2 -0.08 0.01 -0.06 -0.04 1.69 1.52 1ajoB1 LYS 205 HD3 -0.10 0.02 -0.13 -0.04 1.68 1.43 1ajoB1 LYS 205 HE2 -0.07 0.00 -0.05 -0.04 2.99 2.83 1ajoB1 LYS 205 HE3 -0.08 -0.03 -0.08 -0.04 2.99 2.76 1ajoB1 VAL 206 H -0.29 0.50 0.35 -0.55 8.24 8.26 1ajoB1 VAL 206 HA -0.42 0.15 0.79 -0.75 4.13 3.89 1ajoB1 VAL 206 HB -0.24 0.04 -0.07 -0.04 2.12 1.81 1ajoB1 VAL 206 HG13 -0.58 0.01 -0.08 -0.04 0.97 0.29 1ajoB1 VAL 206 HG23 -0.96 0.01 -0.03 -0.04 0.95 -0.08 1ajoB1 GLN 207 H -0.45 0.68 0.37 -0.55 8.47 8.53 1ajoB1 GLN 207 HA -0.37 0.25 1.22 -0.75 4.36 4.69 1ajoB1 GLN 207 HB2 -0.09 -0.04 -0.00 -0.04 2.15 1.97 1ajoB1 GLN 207 HB3 -0.06 -0.02 0.13 -0.04 2.02 2.03 1ajoB1 GLN 207 HG2 -0.05 0.06 -0.25 -0.04 2.40 2.11 1ajoB1 GLN 207 HG3 -0.08 0.01 -0.07 -0.04 2.39 2.21 1ajoB1 GLN 207 HE21 0.22 -0.03 -0.13 -0.04 6.97 6.98 1ajoB1 GLN 207 HE22 0.10 -0.00 -0.23 -0.04 7.69 7.53 1ajoB1 PHE 208 H -0.40 0.74 0.43 -0.55 8.34 8.56 1ajoB1 PHE 208 HA -0.30 0.31 0.98 -0.75 4.62 4.85 1ajoB1 PHE 208 HB2 -0.88 0.00 0.16 -0.04 3.15 2.39 1ajoB1 PHE 208 HB3 -1.98 0.02 0.11 -0.04 3.06 1.17 1ajoB1 PHE 208 HD2 -0.42 0.06 0.00 -0.04 7.28 6.89 1ajoB1 PHE 208 HE2 0.06 -0.00 -0.11 -0.04 7.38 7.28 1ajoB1 PHE 208 HZ 0.16 0.00 -0.16 -0.04 7.32 7.28 1ajoB1 ASN 209 H 0.14 0.51 0.36 -0.55 8.53 8.99 1ajoB1 ASN 209 HA -0.04 0.23 0.50 -0.75 4.76 4.70 1ajoB1 ASN 209 HB2 -0.04 0.05 -0.48 -0.04 2.88 2.36 1ajoB1 ASN 209 HB3 0.01 -0.03 -0.26 -0.04 2.79 2.46 1ajoB1 ASN 209 HD21 -0.28 -0.04 -0.06 -0.04 7.03 6.61 1ajoB1 ASN 209 HD22 -0.02 0.03 -0.16 -0.04 7.74 7.55 1ajoB1 TYR 210 H -0.29 0.18 0.21 -0.55 8.29 7.83 1ajoB1 TYR 210 HA -0.11 0.17 0.72 -0.75 4.56 4.60 1ajoB1 TYR 210 HB2 -0.14 0.16 0.22 -0.04 3.06 3.27 1ajoB1 TYR 210 HB3 0.07 0.00 -0.01 -0.04 2.98 3.00 1ajoB1 TYR 210 HD2 0.09 -0.02 -0.23 -0.04 7.15 6.94 1ajoB1 TYR 210 HE2 -0.13 0.19 -0.11 -0.04 6.85 6.75 1ajoB1 TYR 211 H -0.00 0.69 0.45 -0.55 8.29 8.88 1ajoB1 TYR 211 HA -0.28 0.18 1.07 -0.75 4.56 4.77 1ajoB1 TYR 211 HB2 -0.84 -0.11 0.00 -0.04 3.06 2.07 1ajoB1 TYR 211 HB3 -1.02 0.10 -0.04 -0.04 2.98 1.97 1ajoB1 TYR 211 HD2 -0.35 0.05 -0.02 -0.04 7.15 6.79 1ajoB1 TYR 211 HE2 -0.05 0.04 -0.13 -0.04 6.85 6.67 1ajoB1 THR 212 H -0.04 0.97 0.25 -0.55 8.28 8.91 1ajoB1 THR 212 HA 0.01 -0.07 0.89 -0.75 4.39 4.46 1ajoB1 THR 212 HB 0.08 0.11 0.12 -0.04 4.32 4.59 1ajoB1 THR 212 HG23 0.08 -0.05 -0.22 -0.04 1.22 0.99 1ajoB1 ASN 213 H -0.00 0.05 -0.04 -0.55 8.53 7.99 1ajoB1 ASN 213 HA 0.05 -0.22 0.30 -0.75 4.76 4.14 1ajoB1 ASN 213 HB2 0.04 -0.08 -0.15 -0.04 2.88 2.64 1ajoB1 ASN 213 HB3 0.02 0.31 0.15 -0.04 2.79 3.23 1ajoB1 ASN 213 HD21 0.04 -0.04 0.01 -0.04 7.03 7.00 1ajoB1 ASN 213 HD22 0.03 0.05 0.02 -0.04 7.74 7.80 1ajoB1 GLY 214 H -0.16 0.35 -0.08 -0.55 8.43 7.99 1ajoB1 GLY 214 HA2 -0.14 0.24 0.04 -0.51 4.01 3.63 1ajoB1 GLY 214 HA3 -0.72 -0.06 0.04 -0.51 4.01 2.77