============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 46 rings ring int. center anis. iso. HIS 13 0.900 30.980 17.389 39.493 -99.200 -91.000 HIS 22 0.900 30.227 24.814 26.697 -99.200 -91.000 TYR 26 0.840 22.690 20.616 12.972 -99.200 -91.000 TYR 31 0.840 29.960 23.255 21.440 -99.200 -91.000 TRP 33 1.040 34.367 15.911 29.585 -99.200 -91.000 TRP6 33 1.020 35.509 13.856 29.332 -99.200 -91.000 TRP 42 1.040 40.915 18.192 16.677 -99.200 -91.000 TRP6 42 1.020 39.705 18.310 14.648 -99.200 -91.000 PHE 63 1.000 18.216 6.138 14.601 -99.200 -91.000 PHE 66 1.000 30.355 3.438 10.495 -99.200 -91.000 HIS 74 0.900 12.006 2.110 2.650 -99.200 -91.000 HIS 81 0.900 29.296 8.251 9.184 -99.200 -91.000 TRP 89 1.040 19.088 14.846 18.344 -99.200 -91.000 TRP6 89 1.020 19.035 12.796 19.536 -99.200 -91.000 PHE 91 1.000 17.447 20.815 28.374 -99.200 -91.000 PHE 104 1.000 20.342 17.772 24.740 -99.200 -91.000 TRP 119 1.040 15.120 5.023 7.558 -99.200 -91.000 TRP6 119 1.020 15.091 5.431 9.890 -99.200 -91.000 TYR 123 0.840 13.460 8.252 14.626 -99.200 -91.000 TYR 135 0.840 31.112 9.767 35.408 -99.200 -91.000 PHE 153 1.000 18.425 0.723 16.129 -99.200 -91.000 TRP 155 1.040 24.051 5.059 19.068 -99.200 -91.000 TRP6 155 1.020 22.511 6.816 18.741 -99.200 -91.000 PHE 157 1.000 26.925 7.128 22.024 -99.200 -91.000 HIS 158 0.900 32.722 10.374 13.535 -99.200 -91.000 TYR 160 0.840 35.573 14.102 15.029 -99.200 -91.000 PHE 161 1.000 38.154 9.298 23.007 -99.200 -91.000 TYR 180 0.840 35.271 -4.197 5.822 -99.200 -91.000 TYR 188 0.840 43.635 -6.434 8.681 -99.200 -91.000 HIS 192 0.900 50.886 -5.517 13.987 -99.200 -91.000 PHE 197 1.000 46.630 5.587 15.577 -99.200 -91.000 TYR 205 0.840 40.606 -2.796 16.052 -99.200 -91.000 HIS 224 0.900 41.456 11.560 25.853 -99.200 -91.000 TYR 229 0.840 24.590 -2.481 28.350 -99.200 -91.000 TRP 237 1.040 38.369 8.434 9.770 -99.200 -91.000 TRP6 237 1.020 37.690 10.669 10.239 -99.200 -91.000 TRP 240 1.040 48.828 10.482 7.719 -99.200 -91.000 TRP6 240 1.020 49.102 9.966 10.019 -99.200 -91.000 PHE 250 1.000 40.417 17.608 10.096 -99.200 -91.000 TYR 256 0.840 47.545 14.689 9.907 -99.200 -91.000 HIS 266 0.900 24.599 -4.024 16.991 -99.200 -91.000 HIS 268 0.900 28.040 -6.680 14.491 -99.200 -91.000 PHE 270 1.000 21.735 -2.078 8.511 -99.200 -91.000 TRP 279 1.040 20.245 -1.595 21.102 -99.200 -91.000 TRP6 279 1.020 21.355 0.470 20.762 -99.200 -91.000 TYR 282 0.840 26.954 2.474 29.922 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ciqA1 PRO 2 HA -0.03 -0.11 0.28 -0.51 4.44 4.08 2ciqA1 PRO 2 HB2 -0.03 -0.05 -0.05 -0.04 2.28 2.12 2ciqA1 PRO 2 HB3 -0.02 -0.03 0.03 -0.04 2.02 1.96 2ciqA1 PRO 2 HG2 -0.02 -0.03 -0.02 -0.04 2.03 1.92 2ciqA1 PRO 2 HG3 -0.02 -0.03 0.04 -0.04 2.03 1.98 2ciqA1 PRO 2 HD2 -0.04 0.01 -0.25 -0.04 3.68 3.36 2ciqA1 PRO 2 HD3 -0.06 -0.07 0.04 -0.04 3.65 3.52 2ciqA1 ILE 3 H -0.01 0.19 0.20 -0.55 8.25 8.07 2ciqA1 ILE 3 HA -0.04 0.36 1.01 -0.75 4.18 4.75 2ciqA1 ILE 3 HB -0.00 0.06 0.04 -0.04 1.89 1.94 2ciqA1 ILE 3 HG12 -0.01 -0.01 -0.61 -0.04 1.49 0.83 2ciqA1 ILE 3 HG13 -0.07 -0.01 -0.12 -0.04 1.21 0.97 2ciqA1 ILE 3 HG23 0.02 -0.01 0.02 -0.04 0.93 0.92 2ciqA1 ILE 3 HD13 0.21 -0.01 -0.10 -0.04 0.88 0.93 2ciqA1 LYS 4 H -0.07 0.53 0.27 -0.55 8.42 8.60 2ciqA1 LYS 4 HA -0.02 0.11 0.88 -0.75 4.32 4.53 2ciqA1 LYS 4 HB2 -0.03 0.03 -0.13 -0.04 1.87 1.70 2ciqA1 LYS 4 HB3 -0.06 0.07 0.11 -0.04 1.79 1.87 2ciqA1 LYS 4 HG2 -0.03 -0.02 -0.37 -0.04 1.46 1.00 2ciqA1 LYS 4 HG3 -0.01 0.02 -0.06 -0.04 1.46 1.37 2ciqA1 LYS 4 HD2 -0.02 0.02 -0.08 -0.04 1.69 1.57 2ciqA1 LYS 4 HD3 -0.04 -0.02 -0.07 -0.04 1.68 1.52 2ciqA1 LYS 4 HE2 0.01 0.00 -0.08 -0.04 2.99 2.88 2ciqA1 LYS 4 HE3 0.01 -0.04 -0.13 -0.04 2.99 2.78 2ciqA1 GLU 5 H -0.03 0.20 0.19 -0.55 8.60 8.41 2ciqA1 GLU 5 HA -0.14 0.22 1.18 -0.75 4.29 4.79 2ciqA1 GLU 5 HB2 -0.21 -0.06 0.03 -0.04 2.09 1.80 2ciqA1 GLU 5 HB3 0.01 -0.03 0.13 -0.04 1.99 2.06 2ciqA1 GLU 5 HG2 -0.03 0.26 -0.09 -0.04 2.34 2.43 2ciqA1 GLU 5 HG3 -0.30 -0.03 0.03 -0.04 2.34 2.00 2ciqA1 THR 6 H -0.03 0.76 0.39 -0.55 8.28 8.85 2ciqA1 THR 6 HA 0.02 0.17 0.79 -0.75 4.39 4.61 2ciqA1 THR 6 HB 0.03 0.00 0.11 -0.04 4.32 4.41 2ciqA1 THR 6 HG23 0.03 -0.04 0.15 -0.04 1.22 1.32 2ciqA1 ASP 7 H 0.03 0.14 0.17 -0.55 8.40 8.20 2ciqA1 ASP 7 HA 0.06 0.13 0.47 -0.75 4.63 4.53 2ciqA1 ASP 7 HB2 0.03 -0.03 0.19 -0.04 2.71 2.86 2ciqA1 ASP 7 HB3 0.04 0.03 0.01 -0.04 2.70 2.74 2ciqA1 LYS 8 H 0.05 -0.03 -0.13 -0.55 8.42 7.76 2ciqA1 LYS 8 HA 0.07 0.21 0.69 -0.75 4.32 4.54 2ciqA1 LYS 8 HB2 0.04 -0.03 0.04 -0.04 1.87 1.88 2ciqA1 LYS 8 HB3 0.03 0.05 0.09 -0.04 1.79 1.92 2ciqA1 LYS 8 HG2 0.03 -0.10 -0.10 -0.04 1.46 1.25 2ciqA1 LYS 8 HG3 0.01 0.01 0.00 -0.04 1.46 1.44 2ciqA1 LYS 8 HD2 -0.01 0.06 0.03 -0.04 1.69 1.74 2ciqA1 LYS 8 HD3 0.04 0.03 0.00 -0.04 1.68 1.71 2ciqA1 LYS 8 HE2 0.02 -0.04 -0.04 -0.04 2.99 2.89 2ciqA1 LYS 8 HE3 -0.01 -0.01 -0.00 -0.04 2.99 2.93 2ciqA1 GLU 9 H 0.05 0.09 -0.08 -0.55 8.60 8.12 2ciqA1 GLU 9 HA 0.11 0.16 0.94 -0.75 4.29 4.75 2ciqA1 GLU 9 HB2 0.17 0.10 -0.04 -0.04 2.09 2.28 2ciqA1 GLU 9 HB3 0.16 0.03 -0.34 -0.04 1.99 1.80 2ciqA1 GLU 9 HG2 0.10 -0.15 -0.12 -0.04 2.34 2.13 2ciqA1 GLU 9 HG3 0.08 0.02 -0.33 -0.04 2.34 2.07 2ciqA1 VAL 10 H 0.06 0.68 0.35 -0.55 8.24 8.78 2ciqA1 VAL 10 HA -0.15 0.24 0.98 -0.75 4.13 4.45 2ciqA1 VAL 10 HB 0.11 0.00 0.06 -0.04 2.12 2.24 2ciqA1 VAL 10 HG13 -0.30 -0.01 -0.19 -0.04 0.97 0.43 2ciqA1 VAL 10 HG23 -0.70 -0.01 -0.14 -0.04 0.95 0.06 2ciqA1 VAL 11 H -0.13 0.57 0.32 -0.55 8.24 8.45 2ciqA1 VAL 11 HA -0.27 0.31 1.20 -0.75 4.13 4.61 2ciqA1 VAL 11 HB -0.16 -0.04 0.11 -0.04 2.12 1.99 2ciqA1 VAL 11 HG13 -0.56 0.01 -0.17 -0.04 0.97 0.21 2ciqA1 VAL 11 HG23 -0.18 -0.02 -0.20 -0.04 0.95 0.50 2ciqA1 LEU 12 H -0.13 0.58 0.37 -0.55 8.37 8.64 2ciqA1 LEU 12 HA -0.06 0.29 1.14 -0.75 4.35 4.97 2ciqA1 LEU 12 HB2 -0.03 -0.09 0.08 -0.04 1.64 1.57 2ciqA1 LEU 12 HB3 -0.03 0.12 0.08 -0.04 1.64 1.77 2ciqA1 LEU 12 HG -0.02 -0.02 -0.09 -0.04 1.64 1.47 2ciqA1 LEU 12 HD13 0.00 -0.02 -0.21 -0.04 0.93 0.66 2ciqA1 LEU 12 HD23 -0.01 -0.03 -0.27 -0.04 0.89 0.54 2ciqA1 THR 13 H -0.04 0.76 0.35 -0.55 8.28 8.81 2ciqA1 THR 13 HA 0.02 0.25 0.99 -0.75 4.39 4.90 2ciqA1 THR 13 HB 0.01 -0.00 0.09 -0.04 4.32 4.38 2ciqA1 THR 13 HG23 -0.02 -0.03 -0.15 -0.04 1.22 0.97 2ciqA1 HIS 14 H 0.12 0.57 0.25 -0.55 8.41 8.81 2ciqA1 HIS 14 HA -0.02 0.20 0.60 -0.75 4.63 4.66 2ciqA1 HIS 14 HB2 -0.00 0.11 0.04 -0.04 3.26 3.37 2ciqA1 HIS 14 HB3 0.00 -0.04 0.17 -0.04 3.20 3.28 2ciqA1 HIS 14 HD2 -0.08 0.34 -0.14 -0.04 6.97 7.04 2ciqA1 HIS 14 HE1 -0.00 0.01 0.04 -0.04 7.75 7.75 2ciqA1 PRO 15 HA -0.05 0.11 0.39 -0.51 4.44 4.37 2ciqA1 PRO 15 HB2 -0.09 -0.02 0.00 -0.04 2.28 2.13 2ciqA1 PRO 15 HB3 -0.10 0.07 0.15 -0.04 2.02 2.09 2ciqA1 PRO 15 HG2 -0.37 -0.08 0.13 -0.04 2.03 1.67 2ciqA1 PRO 15 HG3 -0.23 0.14 0.16 -0.04 2.03 2.06 2ciqA1 PRO 15 HD2 -1.29 0.01 0.33 -0.04 3.68 2.69 2ciqA1 PRO 15 HD3 -0.31 0.38 0.39 -0.04 3.65 4.07 2ciqA1 ALA 16 H 0.24 0.09 -0.22 -0.55 8.40 7.96 2ciqA1 ALA 16 HA 0.06 0.16 0.69 -0.75 4.34 4.50 2ciqA1 ALA 16 HB3 0.17 -0.00 0.07 -0.04 1.41 1.60 2ciqA1 ASP 17 H 0.18 0.32 -0.40 -0.55 8.40 7.95 2ciqA1 ASP 17 HA 0.04 0.08 0.59 -0.75 4.63 4.58 2ciqA1 ASP 17 HB2 0.03 0.15 -0.18 -0.04 2.71 2.67 2ciqA1 ASP 17 HB3 0.03 -0.02 0.13 -0.04 2.70 2.79 2ciqA1 GLU 18 H 0.03 0.18 0.08 -0.55 8.60 8.34 2ciqA1 GLU 18 HA 0.03 0.19 0.29 -0.75 4.29 4.05 2ciqA1 GLU 18 HB2 0.01 0.03 0.09 -0.04 2.09 2.18 2ciqA1 GLU 18 HB3 0.01 0.02 0.10 -0.04 1.99 2.08 2ciqA1 GLU 18 HG2 0.01 -0.07 -0.13 -0.04 2.34 2.11 2ciqA1 GLU 18 HG3 0.01 0.01 -0.26 -0.04 2.34 2.07 2ciqA1 THR 19 H 0.02 0.01 -0.52 -0.55 8.28 7.24 2ciqA1 THR 19 HA 0.02 0.18 0.57 -0.75 4.39 4.40 2ciqA1 THR 19 HB -0.01 -0.01 -0.01 -0.04 4.32 4.26 2ciqA1 THR 19 HG23 0.00 0.01 -0.07 -0.04 1.22 1.11 2ciqA1 THR 20 H 0.04 0.54 -0.08 -0.55 8.28 8.23 2ciqA1 THR 20 HA 0.03 0.22 0.85 -0.75 4.39 4.74 2ciqA1 THR 20 HB 0.06 0.08 0.31 -0.04 4.32 4.73 2ciqA1 THR 20 HG23 0.10 0.04 0.03 -0.04 1.22 1.35 2ciqA1 SER 21 H 0.13 0.50 0.33 -0.55 8.46 8.87 2ciqA1 SER 21 HA 0.06 0.28 0.95 -0.75 4.49 5.03 2ciqA1 SER 21 HB2 -0.02 0.06 0.06 -0.04 3.95 4.01 2ciqA1 SER 21 HB3 0.04 0.10 -0.29 -0.04 3.93 3.74 2ciqA1 VAL 22 H -0.02 0.60 0.36 -0.55 8.24 8.63 2ciqA1 VAL 22 HA 0.14 0.21 0.67 -0.75 4.13 4.40 2ciqA1 VAL 22 HB 0.03 0.04 0.07 -0.04 2.12 2.22 2ciqA1 VAL 22 HG13 -0.05 -0.02 -0.04 -0.04 0.97 0.83 2ciqA1 VAL 22 HG23 -0.05 0.02 -0.02 -0.04 0.95 0.86 2ciqA1 HIS 23 H -0.00 0.50 0.30 -0.55 8.41 8.66 2ciqA1 HIS 23 HA -0.13 0.25 1.03 -0.75 4.63 5.03 2ciqA1 HIS 23 HB2 -0.91 -0.10 0.14 -0.04 3.26 2.36 2ciqA1 HIS 23 HB3 -0.55 0.02 -0.04 -0.04 3.20 2.59 2ciqA1 HIS 23 HD2 -0.13 -0.06 -0.28 -0.04 6.97 6.46 2ciqA1 HIS 23 HE1 -0.00 0.00 -0.10 -0.04 7.75 7.60 2ciqA1 ILE 24 H -0.00 0.74 0.30 -0.55 8.25 8.74 2ciqA1 ILE 24 HA -0.04 0.19 0.77 -0.75 4.18 4.35 2ciqA1 ILE 24 HB 0.04 -0.07 -0.01 -0.04 1.89 1.81 2ciqA1 ILE 24 HG12 -0.08 0.03 -0.22 -0.04 1.49 1.19 2ciqA1 ILE 24 HG13 -0.05 -0.11 -0.64 -0.04 1.21 0.37 2ciqA1 ILE 24 HG23 -0.52 0.03 -0.47 -0.04 0.93 -0.06 2ciqA1 ILE 24 HD13 0.14 0.00 -0.19 -0.04 0.88 0.80 2ciqA1 LEU 25 H 0.15 0.67 0.12 -0.55 8.37 8.76 2ciqA1 LEU 25 HA 0.14 0.11 0.71 -0.75 4.35 4.56 2ciqA1 LEU 25 HB2 0.17 0.02 0.16 -0.04 1.64 1.96 2ciqA1 LEU 25 HB3 0.08 0.11 0.15 -0.04 1.64 1.93 2ciqA1 LEU 25 HG 0.12 -0.16 0.11 -0.04 1.64 1.66 2ciqA1 LEU 25 HD13 -0.04 0.05 0.08 -0.04 0.93 0.97 2ciqA1 LEU 25 HD23 0.02 0.04 0.05 -0.04 0.89 0.95 2ciqA1 LYS 26 H 0.12 0.62 0.32 -0.55 8.42 8.93 2ciqA1 LYS 26 HA 0.12 0.02 0.38 -0.75 4.32 4.08 2ciqA1 LYS 26 HB2 0.19 0.04 0.13 -0.04 1.87 2.19 2ciqA1 LYS 26 HB3 0.28 0.15 0.07 -0.04 1.79 2.25 2ciqA1 LYS 26 HG2 0.44 -0.07 -0.06 -0.04 1.46 1.73 2ciqA1 LYS 26 HG3 0.23 -0.06 -0.16 -0.04 1.46 1.42 2ciqA1 LYS 26 HD2 0.14 0.14 -0.18 -0.04 1.69 1.75 2ciqA1 LYS 26 HD3 0.20 -0.00 0.03 -0.04 1.68 1.86 2ciqA1 LYS 26 HE2 0.18 -0.14 -0.03 -0.04 2.99 2.97 2ciqA1 LYS 26 HE3 0.05 -0.01 -0.18 -0.04 2.99 2.81 2ciqA1 TYR 27 H 0.23 0.13 -0.07 -0.55 8.29 8.03 2ciqA1 TYR 27 HA 0.15 0.02 0.52 -0.75 4.56 4.50 2ciqA1 TYR 27 HB2 0.06 0.01 0.04 -0.04 3.06 3.13 2ciqA1 TYR 27 HB3 0.02 -0.03 0.07 -0.04 2.98 3.01 2ciqA1 TYR 27 HD2 0.05 -0.04 -0.15 -0.04 7.15 6.96 2ciqA1 TYR 27 HE2 0.05 0.06 -0.25 -0.04 6.85 6.67 2ciqA1 GLY 28 H 0.03 0.64 0.44 -0.55 8.43 9.00 2ciqA1 GLY 28 HA2 0.04 0.28 0.47 -0.51 4.01 4.30 2ciqA1 GLY 28 HA3 -0.20 0.03 0.50 -0.51 4.01 3.82 2ciqA1 ALA 29 H -0.26 0.40 -0.37 -0.55 8.40 7.63 2ciqA1 ALA 29 HA -0.74 0.10 0.16 -0.75 4.34 3.11 2ciqA1 ALA 29 HB3 -1.40 -0.01 0.09 -0.04 1.41 0.05 2ciqA1 THR 30 H -0.19 0.45 -0.22 -0.55 8.28 7.77 2ciqA1 THR 30 HA -0.12 0.23 0.43 -0.75 4.39 4.17 2ciqA1 THR 30 HB 0.04 -0.11 0.12 -0.04 4.32 4.34 2ciqA1 THR 30 HG23 0.03 0.01 -0.26 -0.04 1.22 0.96 2ciqA1 VAL 31 H -0.08 0.29 0.17 -0.55 8.24 8.07 2ciqA1 VAL 31 HA -0.05 0.17 0.78 -0.75 4.13 4.27 2ciqA1 VAL 31 HB -0.02 -0.02 0.13 -0.04 2.12 2.17 2ciqA1 VAL 31 HG13 -0.02 -0.00 -0.16 -0.04 0.97 0.74 2ciqA1 VAL 31 HG23 -0.09 0.02 -0.01 -0.04 0.95 0.83 2ciqA1 TYR 32 H -0.19 0.42 0.37 -0.55 8.29 8.33 2ciqA1 TYR 32 HA -0.02 0.17 0.94 -0.75 4.56 4.89 2ciqA1 TYR 32 HB2 -0.08 -0.02 -0.00 -0.04 3.06 2.92 2ciqA1 TYR 32 HB3 -0.04 0.08 -0.19 -0.04 2.98 2.79 2ciqA1 TYR 32 HD2 -0.06 0.05 -0.13 -0.04 7.15 6.97 2ciqA1 TYR 32 HE2 -0.06 -0.03 -0.19 -0.04 6.85 6.53 2ciqA1 SER 33 H -0.28 0.26 0.25 -0.55 8.46 8.15 2ciqA1 SER 33 HA -0.02 0.15 0.57 -0.75 4.49 4.43 2ciqA1 SER 33 HB2 -0.24 0.14 -0.10 -0.04 3.95 3.71 2ciqA1 SER 33 HB3 -0.41 -0.10 0.02 -0.04 3.93 3.40 2ciqA1 TRP 34 H 0.13 0.18 0.11 -0.55 7.97 7.84 2ciqA1 TRP 34 HA -0.02 0.30 0.82 -0.75 4.62 4.96 2ciqA1 TRP 34 HB2 -0.03 0.04 0.03 -0.04 3.23 3.23 2ciqA1 TRP 34 HB3 -0.00 -0.09 0.07 -0.04 3.23 3.17 2ciqA1 TRP 34 HD1 -0.02 0.31 0.04 -0.04 7.22 7.51 2ciqA1 TRP 34 HE1 -0.03 0.05 -0.23 -0.04 10.20 9.94 2ciqA1 TRP 34 HE3 0.03 -0.03 -0.10 -0.04 7.59 7.45 2ciqA1 TRP 34 HZ2 0.04 -0.04 -0.40 -0.04 7.44 7.00 2ciqA1 TRP 34 HZ3 0.19 0.03 -0.08 -0.04 7.13 7.23 2ciqA1 TRP 34 HH2 0.16 0.00 -0.35 -0.04 7.19 6.95 2ciqA1 LYS 35 H 0.14 0.58 0.21 -0.55 8.42 8.80 2ciqA1 LYS 35 HA -0.25 0.33 0.85 -0.75 4.32 4.49 2ciqA1 LYS 35 HB2 0.01 -0.02 0.05 -0.04 1.87 1.87 2ciqA1 LYS 35 HB3 -0.07 -0.05 -0.24 -0.04 1.79 1.39 2ciqA1 LYS 35 HG2 -0.07 -0.01 -0.31 -0.04 1.46 1.04 2ciqA1 LYS 35 HG3 0.00 -0.08 -0.22 -0.04 1.46 1.12 2ciqA1 LYS 35 HD2 -0.00 -0.00 -0.10 -0.04 1.69 1.55 2ciqA1 LYS 35 HD3 -0.04 0.17 -0.18 -0.04 1.68 1.59 2ciqA1 LYS 35 HE2 -0.06 -0.00 -0.06 -0.04 2.99 2.83 2ciqA1 LYS 35 HE3 -0.06 -0.05 -0.09 -0.04 2.99 2.74 2ciqA1 LEU 36 H -0.36 0.77 0.19 -0.55 8.37 8.43 2ciqA1 LEU 36 HA -0.12 0.12 0.89 -0.75 4.35 4.48 2ciqA1 LEU 36 HB2 -0.71 0.01 -0.04 -0.04 1.64 0.86 2ciqA1 LEU 36 HB3 -0.30 0.03 0.17 -0.04 1.64 1.50 2ciqA1 LEU 36 HG -0.09 -0.01 -0.04 -0.04 1.64 1.46 2ciqA1 LEU 36 HD13 0.09 -0.02 0.06 -0.04 0.93 1.02 2ciqA1 LEU 36 HD23 -0.10 0.00 -0.07 -0.04 0.89 0.68 2ciqA1 LYS 37 H -0.04 0.17 -0.01 -0.55 8.42 7.99 2ciqA1 LYS 37 HA -0.03 -0.06 0.12 -0.75 4.32 3.61 2ciqA1 LYS 37 HB2 -0.06 0.13 -0.13 -0.04 1.87 1.77 2ciqA1 LYS 37 HB3 -0.03 -0.01 0.18 -0.04 1.79 1.88 2ciqA1 LYS 37 HG2 -0.03 -0.03 0.04 -0.04 1.46 1.40 2ciqA1 LYS 37 HG3 -0.04 0.02 -0.02 -0.04 1.46 1.38 2ciqA1 LYS 37 HD2 -0.03 0.03 -0.03 -0.04 1.69 1.61 2ciqA1 LYS 37 HD3 -0.03 -0.01 0.01 -0.04 1.68 1.61 2ciqA1 LYS 37 HE2 -0.02 -0.02 0.00 -0.04 2.99 2.92 2ciqA1 LYS 37 HE3 -0.02 -0.02 0.01 -0.04 2.99 2.92 2ciqA1 SER 38 H -0.05 0.44 -0.34 -0.55 8.46 7.96 2ciqA1 SER 38 HA -0.03 0.04 0.28 -0.75 4.49 4.02 2ciqA1 SER 38 HB2 -0.03 0.43 0.23 -0.04 3.95 4.53 2ciqA1 SER 38 HB3 -0.03 -0.05 0.09 -0.04 3.93 3.89 2ciqA1 GLU 39 H -0.11 0.54 -0.55 -0.55 8.60 7.94 2ciqA1 GLU 39 HA -0.08 0.08 0.71 -0.75 4.29 4.25 2ciqA1 GLU 39 HB2 -0.08 0.00 0.04 -0.04 2.09 2.01 2ciqA1 GLU 39 HB3 -0.14 0.09 0.16 -0.04 1.99 2.06 2ciqA1 GLU 39 HG2 -0.10 0.15 -0.30 -0.04 2.34 2.05 2ciqA1 GLU 39 HG3 -0.07 -0.05 0.01 -0.04 2.34 2.20 2ciqA1 GLU 40 H -0.07 0.15 0.20 -0.55 8.60 8.33 2ciqA1 GLU 40 HA -0.11 0.04 0.53 -0.75 4.29 3.99 2ciqA1 GLU 40 HB2 -0.06 -0.01 0.12 -0.04 2.09 2.10 2ciqA1 GLU 40 HB3 -0.03 0.01 0.16 -0.04 1.99 2.08 2ciqA1 GLU 40 HG2 -0.05 0.02 0.06 -0.04 2.34 2.32 2ciqA1 GLU 40 HG3 0.00 0.14 -0.12 -0.04 2.34 2.32 2ciqA1 GLN 41 H -0.14 0.49 0.46 -0.55 8.47 8.74 2ciqA1 GLN 41 HA 0.06 0.20 0.73 -0.75 4.36 4.60 2ciqA1 GLN 41 HB2 -0.23 -0.03 0.11 -0.04 2.15 1.96 2ciqA1 GLN 41 HB3 -0.04 -0.03 0.08 -0.04 2.02 1.99 2ciqA1 GLN 41 HG2 -0.93 0.10 0.04 -0.04 2.40 1.56 2ciqA1 GLN 41 HG3 -2.18 -0.07 -0.09 -0.04 2.39 0.01 2ciqA1 GLN 41 HE21 -0.21 -0.03 -0.10 -0.04 6.97 6.58 2ciqA1 GLN 41 HE22 -0.31 0.31 -0.21 -0.04 7.69 7.43 2ciqA1 LEU 42 H 0.08 -0.02 0.17 -0.55 8.37 8.05 2ciqA1 LEU 42 HA 0.15 0.26 1.12 -0.75 4.35 5.13 2ciqA1 LEU 42 HB2 0.10 -0.10 -0.05 -0.04 1.64 1.56 2ciqA1 LEU 42 HB3 0.13 0.14 0.10 -0.04 1.64 1.97 2ciqA1 LEU 42 HG 0.33 -0.13 -0.15 -0.04 1.64 1.66 2ciqA1 LEU 42 HD13 0.14 -0.03 -0.28 -0.04 0.93 0.71 2ciqA1 LEU 42 HD23 0.02 0.05 -0.14 -0.04 0.89 0.77 2ciqA1 TRP 43 H 0.37 0.51 0.04 -0.55 7.97 8.34 2ciqA1 TRP 43 HA 0.01 0.13 0.76 -0.75 4.62 4.76 2ciqA1 TRP 43 HB2 0.10 0.14 -0.12 -0.04 3.23 3.31 2ciqA1 TRP 43 HB3 0.17 -0.08 -0.07 -0.04 3.23 3.21 2ciqA1 TRP 43 HD1 -0.01 0.11 -0.04 -0.04 7.22 7.24 2ciqA1 TRP 43 HE1 -0.09 -0.08 -0.03 -0.04 10.20 9.95 2ciqA1 TRP 43 HE3 -0.14 -0.04 -0.30 -0.04 7.59 7.07 2ciqA1 TRP 43 HZ2 -0.48 -0.03 -0.16 -0.04 7.44 6.73 2ciqA1 TRP 43 HZ3 -0.27 0.01 -0.20 -0.04 7.13 6.63 2ciqA1 TRP 43 HH2 -1.71 -0.08 -0.08 -0.04 7.19 5.28 2ciqA1 LEU 44 H -0.87 0.28 0.16 -0.55 8.37 7.39 2ciqA1 LEU 44 HA -0.56 0.08 0.90 -0.75 4.35 4.02 2ciqA1 LEU 44 HB2 -0.18 0.09 -0.11 -0.04 1.64 1.40 2ciqA1 LEU 44 HB3 -0.34 -0.04 0.07 -0.04 1.64 1.30 2ciqA1 LEU 44 HG -0.34 0.23 -0.14 -0.04 1.64 1.35 2ciqA1 LEU 44 HD13 -0.18 0.00 -0.15 -0.04 0.93 0.55 2ciqA1 LEU 44 HD23 -0.05 0.01 -0.07 -0.04 0.89 0.73 2ciqA1 SER 45 H -0.87 0.57 0.31 -0.55 8.46 7.92 2ciqA1 SER 45 HA -1.17 0.15 0.65 -0.75 4.49 3.36 2ciqA1 SER 45 HB2 -0.31 0.02 0.25 -0.04 3.95 3.88 2ciqA1 SER 45 HB3 -0.28 0.01 0.26 -0.04 3.93 3.88 2ciqA1 THR 46 H -0.32 0.48 0.29 -0.55 8.28 8.18 2ciqA1 THR 46 HA -0.22 0.13 0.52 -0.75 4.39 4.06 2ciqA1 THR 46 HB -0.11 -0.01 0.09 -0.04 4.32 4.26 2ciqA1 THR 46 HG23 -0.16 0.02 0.07 -0.04 1.22 1.11 2ciqA1 ALA 47 H -0.14 0.02 -0.30 -0.55 8.40 7.42 2ciqA1 ALA 47 HA -0.07 0.19 0.76 -0.75 4.34 4.47 2ciqA1 ALA 47 HB3 -0.01 -0.00 -0.08 -0.04 1.41 1.28 2ciqA1 ALA 48 H -0.18 0.35 -0.37 -0.55 8.40 7.66 2ciqA1 ALA 48 HA -0.07 0.01 0.54 -0.75 4.34 4.07 2ciqA1 ALA 48 HB3 -0.19 0.01 0.06 -0.04 1.41 1.25 2ciqA1 LYS 49 H -0.05 0.15 0.19 -0.55 8.42 8.15 2ciqA1 LYS 49 HA -0.09 0.12 0.80 -0.75 4.32 4.39 2ciqA1 LYS 49 HB2 -0.05 0.15 0.10 -0.04 1.87 2.02 2ciqA1 LYS 49 HB3 -0.09 -0.23 0.06 -0.04 1.79 1.49 2ciqA1 LYS 49 HG2 -0.03 0.08 0.04 -0.04 1.46 1.51 2ciqA1 LYS 49 HG3 -0.03 -0.02 -0.02 -0.04 1.46 1.35 2ciqA1 LYS 49 HD2 -0.06 -0.11 0.03 -0.04 1.69 1.51 2ciqA1 LYS 49 HD3 -0.05 0.17 -0.16 -0.04 1.68 1.60 2ciqA1 LYS 49 HE2 -0.02 0.07 -0.04 -0.04 2.99 2.96 2ciqA1 LYS 49 HE3 -0.02 -0.03 -0.03 -0.04 2.99 2.86 2ciqA1 LEU 50 H -0.14 0.21 0.11 -0.55 8.37 8.00 2ciqA1 LEU 50 HA -0.16 0.25 0.82 -0.75 4.35 4.51 2ciqA1 LEU 50 HB2 -0.21 0.01 0.03 -0.04 1.64 1.43 2ciqA1 LEU 50 HB3 -0.30 -0.01 0.13 -0.04 1.64 1.42 2ciqA1 LEU 50 HG -0.28 0.08 -0.29 -0.04 1.64 1.10 2ciqA1 LEU 50 HD13 -0.68 -0.00 -0.08 -0.04 0.93 0.12 2ciqA1 LEU 50 HD23 -0.42 0.05 -0.14 -0.04 0.89 0.34 2ciqA1 ASP 51 H -0.15 0.04 -0.08 -0.55 8.40 7.66 2ciqA1 ASP 51 HA -0.12 0.24 0.61 -0.75 4.63 4.61 2ciqA1 ASP 51 HB2 -0.09 0.06 0.14 -0.04 2.71 2.79 2ciqA1 ASP 51 HB3 -0.09 0.01 0.03 -0.04 2.70 2.61 2ciqA1 GLY 52 H -0.43 0.14 -0.31 -0.55 8.43 7.29 2ciqA1 GLY 52 HA2 -2.21 0.08 0.17 -0.51 4.01 1.53 2ciqA1 GLY 52 HA3 -0.59 0.14 0.48 -0.51 4.01 3.54 2ciqA1 SER 53 H -0.24 -0.08 -0.29 -0.55 8.46 7.30 2ciqA1 SER 53 HA -0.08 0.14 0.44 -0.75 4.49 4.23 2ciqA1 SER 53 HB2 -0.04 0.03 0.04 -0.04 3.95 3.93 2ciqA1 SER 53 HB3 -0.08 0.01 0.00 -0.04 3.93 3.82 2ciqA1 LYS 54 H -0.12 0.15 -0.12 -0.55 8.42 7.78 2ciqA1 LYS 54 HA 0.12 0.14 0.40 -0.75 4.32 4.23 2ciqA1 LYS 54 HB2 0.06 0.05 0.10 -0.04 1.87 2.03 2ciqA1 LYS 54 HB3 0.04 0.12 -0.03 -0.04 1.79 1.87 2ciqA1 LYS 54 HG2 -0.00 -0.16 -0.19 -0.04 1.46 1.06 2ciqA1 LYS 54 HG3 0.03 0.13 -0.17 -0.04 1.46 1.41 2ciqA1 LYS 54 HD2 0.05 0.01 -0.05 -0.04 1.69 1.66 2ciqA1 LYS 54 HD3 0.03 0.03 -0.06 -0.04 1.68 1.64 2ciqA1 LYS 54 HE2 0.01 -0.02 -0.07 -0.04 2.99 2.87 2ciqA1 LYS 54 HE3 0.02 -0.00 -0.04 -0.04 2.99 2.92 2ciqA1 PRO 55 HA 0.30 0.16 0.40 -0.51 4.44 4.79 2ciqA1 PRO 55 HB2 0.07 -0.02 -0.12 -0.04 2.28 2.17 2ciqA1 PRO 55 HB3 0.06 0.05 0.00 -0.04 2.02 2.10 2ciqA1 PRO 55 HG2 0.06 0.05 -0.05 -0.04 2.03 2.05 2ciqA1 PRO 55 HG3 0.09 0.06 -0.16 -0.04 2.03 1.98 2ciqA1 PRO 55 HD2 0.08 0.06 0.11 -0.04 3.68 3.89 2ciqA1 PRO 55 HD3 0.13 0.12 0.13 -0.04 3.65 4.00 2ciqA1 VAL 56 H 0.11 0.15 0.18 -0.55 8.24 8.13 2ciqA1 VAL 56 HA 0.00 0.08 0.48 -0.75 4.13 3.94 2ciqA1 VAL 56 HB 0.02 0.02 0.12 -0.04 2.12 2.25 2ciqA1 VAL 56 HG13 -0.07 -0.01 -0.26 -0.04 0.97 0.59 2ciqA1 VAL 56 HG23 0.07 0.04 0.08 -0.04 0.95 1.11 2ciqA1 ARG 57 H -0.03 0.07 0.17 -0.55 8.46 8.11 2ciqA1 ARG 57 HA 0.07 0.15 0.67 -0.75 4.34 4.48 2ciqA1 ARG 57 HB2 0.12 0.02 0.01 -0.04 1.90 2.01 2ciqA1 ARG 57 HB3 0.02 -0.01 0.20 -0.04 1.80 1.97 2ciqA1 ARG 57 HG2 0.38 -0.04 -0.18 -0.04 1.67 1.79 2ciqA1 ARG 57 HG3 0.40 0.00 -0.16 -0.04 1.67 1.88 2ciqA1 ARG 57 HD2 0.69 -0.03 -0.12 -0.04 3.22 3.72 2ciqA1 ARG 57 HD3 0.38 0.08 -0.08 -0.04 3.22 3.56 2ciqA1 GLY 58 H -0.35 0.46 0.08 -0.55 8.43 8.07 2ciqA1 GLY 58 HA2 -1.44 0.03 0.33 -0.51 4.01 2.42 2ciqA1 GLY 58 HA3 -0.40 0.02 0.84 -0.51 4.01 3.96 2ciqA1 GLY 59 H -0.03 0.54 0.24 -0.55 8.43 8.63 2ciqA1 GLY 59 HA2 0.08 -0.08 0.24 -0.51 4.01 3.74 2ciqA1 GLY 59 HA3 0.06 0.19 0.56 -0.51 4.01 4.32 2ciqA1 ILE 60 H 0.08 0.55 0.16 -0.55 8.25 8.49 2ciqA1 ILE 60 HA 0.22 0.23 0.72 -0.75 4.18 4.59 2ciqA1 ILE 60 HB 0.06 -0.07 0.18 -0.04 1.89 2.01 2ciqA1 ILE 60 HG12 0.02 0.03 -0.22 -0.04 1.49 1.28 2ciqA1 ILE 60 HG13 0.05 -0.07 -0.40 -0.04 1.21 0.74 2ciqA1 ILE 60 HG23 0.17 -0.01 -0.13 -0.04 0.93 0.93 2ciqA1 ILE 60 HD13 -0.08 -0.01 -0.09 -0.04 0.88 0.65 2ciqA1 PRO 61 HA 0.01 0.06 0.62 -0.51 4.44 4.62 2ciqA1 PRO 61 HB2 -0.05 -0.07 -0.03 -0.04 2.28 2.09 2ciqA1 PRO 61 HB3 -0.02 -0.00 0.11 -0.04 2.02 2.07 2ciqA1 PRO 61 HG2 0.07 -0.05 0.08 -0.04 2.03 2.10 2ciqA1 PRO 61 HG3 0.04 0.16 0.14 -0.04 2.03 2.33 2ciqA1 PRO 61 HD2 0.35 0.27 0.08 -0.04 3.68 4.34 2ciqA1 PRO 61 HD3 0.24 0.24 -0.47 -0.04 3.65 3.62 2ciqA1 LEU 62 H -0.05 0.18 0.19 -0.55 8.37 8.15 2ciqA1 LEU 62 HA -0.19 0.17 0.91 -0.75 4.35 4.49 2ciqA1 LEU 62 HB2 0.01 -0.02 0.02 -0.04 1.64 1.62 2ciqA1 LEU 62 HB3 -0.17 -0.07 -0.06 -0.04 1.64 1.31 2ciqA1 LEU 62 HG -0.10 0.12 0.04 -0.04 1.64 1.66 2ciqA1 LEU 62 HD13 -0.29 0.01 0.00 -0.04 0.93 0.61 2ciqA1 LEU 62 HD23 0.29 -0.01 -0.12 -0.04 0.89 1.00 2ciqA1 VAL 63 H -0.72 0.63 0.29 -0.55 8.24 7.90 2ciqA1 VAL 63 HA -0.17 0.26 0.87 -0.75 4.13 4.34 2ciqA1 VAL 63 HB -0.30 -0.05 0.10 -0.04 2.12 1.83 2ciqA1 VAL 63 HG13 -0.02 -0.01 -0.22 -0.04 0.97 0.67 2ciqA1 VAL 63 HG23 -0.20 0.02 -0.23 -0.04 0.95 0.50 2ciqA1 PHE 64 H -0.07 0.35 0.25 -0.55 8.34 8.32 2ciqA1 PHE 64 HA -0.13 0.20 0.49 -0.75 4.62 4.43 2ciqA1 PHE 64 HB2 -0.07 0.14 -0.01 -0.04 3.15 3.17 2ciqA1 PHE 64 HB3 -0.04 -0.07 -0.13 -0.04 3.06 2.78 2ciqA1 PHE 64 HD2 0.10 0.01 -0.14 -0.04 7.28 7.22 2ciqA1 PHE 64 HE2 -0.88 -0.00 -0.14 -0.04 7.38 6.31 2ciqA1 PHE 64 HZ -0.34 0.00 -0.14 -0.04 7.32 6.80 2ciqA1 PRO 65 HA -0.81 0.28 0.42 -0.51 4.44 3.82 2ciqA1 PRO 65 HB2 -0.88 0.06 0.22 -0.04 2.28 1.64 2ciqA1 PRO 65 HB3 -2.20 0.04 0.09 -0.04 2.02 -0.09 2ciqA1 PRO 65 HG2 -1.47 0.04 -0.04 -0.04 2.03 0.51 2ciqA1 PRO 65 HG3 -3.57 0.09 0.05 -0.04 2.03 -1.44 2ciqA1 PRO 65 HD2 -0.71 0.06 0.33 -0.04 3.68 3.33 2ciqA1 PRO 65 HD3 -0.91 0.12 0.25 -0.04 3.65 3.07 2ciqA1 VAL 66 H -0.29 0.21 -0.24 -0.55 8.24 7.37 2ciqA1 VAL 66 HA 0.01 0.09 0.83 -0.75 4.13 4.32 2ciqA1 VAL 66 HB -0.16 -0.01 -0.17 -0.04 2.12 1.75 2ciqA1 VAL 66 HG13 -0.21 0.01 -0.08 -0.04 0.97 0.65 2ciqA1 VAL 66 HG23 0.01 0.01 -0.34 -0.04 0.95 0.59 2ciqA1 PHE 67 H 0.09 0.15 -0.03 -0.55 8.34 8.00 2ciqA1 PHE 67 HA 0.05 0.10 0.69 -0.75 4.62 4.70 2ciqA1 PHE 67 HB2 -0.10 0.01 -0.14 -0.04 3.15 2.88 2ciqA1 PHE 67 HB3 -0.11 0.04 0.01 -0.04 3.06 2.96 2ciqA1 PHE 67 HD2 -0.13 0.03 -0.20 -0.04 7.28 6.95 2ciqA1 PHE 67 HE2 -0.12 0.02 -0.17 -0.04 7.38 7.07 2ciqA1 PHE 67 HZ -0.06 -0.01 -0.16 -0.04 7.32 7.06 2ciqA1 GLY 68 H -0.17 0.11 0.06 -0.55 8.43 7.89 2ciqA1 GLY 68 HA2 -0.65 0.03 0.25 -0.51 4.01 3.13 2ciqA1 GLY 68 HA3 -0.42 0.13 0.43 -0.51 4.01 3.64 2ciqA1 LYS 69 H -0.19 0.16 0.09 -0.55 8.42 7.92 2ciqA1 LYS 69 HA -0.13 0.23 0.77 -0.75 4.32 4.44 2ciqA1 LYS 69 HB2 -0.15 -0.08 -0.02 -0.04 1.87 1.59 2ciqA1 LYS 69 HB3 -0.10 -0.05 0.08 -0.04 1.79 1.67 2ciqA1 LYS 69 HG2 -0.06 -0.06 -0.08 -0.04 1.46 1.21 2ciqA1 LYS 69 HG3 -0.06 0.15 -0.32 -0.04 1.46 1.19 2ciqA1 LYS 69 HD2 -0.09 0.08 -0.04 -0.04 1.69 1.61 2ciqA1 LYS 69 HD3 -0.08 -0.17 -0.03 -0.04 1.68 1.36 2ciqA1 LYS 69 HE2 -0.04 -0.16 -0.03 -0.04 2.99 2.72 2ciqA1 LYS 69 HE3 -0.04 0.23 0.05 -0.04 2.99 3.18 2ciqA1 ASN 70 H -0.06 0.29 -0.04 -0.55 8.53 8.18 2ciqA1 ASN 70 HA 0.01 0.08 0.65 -0.75 4.76 4.75 2ciqA1 ASN 70 HB2 0.07 0.05 -0.13 -0.04 2.88 2.83 2ciqA1 ASN 70 HB3 -0.01 0.17 -0.29 -0.04 2.79 2.62 2ciqA1 ASN 70 HD21 0.12 -0.05 -0.02 -0.04 7.03 7.03 2ciqA1 ASN 70 HD22 0.26 0.14 -0.05 -0.04 7.74 8.04 2ciqA1 SER 71 H 0.01 -0.00 0.16 -0.55 8.46 8.07 2ciqA1 SER 71 HA -0.02 0.33 0.91 -0.75 4.49 4.96 2ciqA1 SER 71 HB2 -0.01 0.07 -0.08 -0.04 3.95 3.88 2ciqA1 SER 71 HB3 -0.01 -0.05 0.05 -0.04 3.93 3.89 2ciqA1 THR 72 H 0.01 -0.09 0.10 -0.55 8.28 7.75 2ciqA1 THR 72 HA -0.01 0.31 0.66 -0.75 4.39 4.60 2ciqA1 THR 72 HB -0.00 0.03 0.05 -0.04 4.32 4.35 2ciqA1 THR 72 HG23 -0.00 0.01 -0.09 -0.04 1.22 1.09 2ciqA1 ASP 73 H -0.01 -0.01 -0.07 -0.55 8.40 7.76 2ciqA1 ASP 73 HA -0.04 0.20 0.79 -0.75 4.63 4.82 2ciqA1 ASP 73 HB2 -0.12 0.07 0.03 -0.04 2.71 2.65 2ciqA1 ASP 73 HB3 -0.07 -0.07 0.04 -0.04 2.70 2.57 2ciqA1 GLU 74 H -0.05 0.16 0.13 -0.55 8.60 8.28 2ciqA1 GLU 74 HA -0.11 0.13 0.16 -0.75 4.29 3.72 2ciqA1 GLU 74 HB2 -0.13 0.03 0.11 -0.04 2.09 2.05 2ciqA1 GLU 74 HB3 -0.22 -0.07 0.13 -0.04 1.99 1.78 2ciqA1 GLU 74 HG2 -0.31 -0.01 -0.02 -0.04 2.34 1.96 2ciqA1 GLU 74 HG3 -0.79 0.06 -0.27 -0.04 2.34 1.29 2ciqA1 HIS 75 H 0.04 -0.07 -0.19 -0.55 8.41 7.64 2ciqA1 HIS 75 HA 0.09 0.32 0.74 -0.75 4.63 5.02 2ciqA1 HIS 75 HB2 0.19 -0.12 0.09 -0.04 3.26 3.38 2ciqA1 HIS 75 HB3 0.32 0.12 0.04 -0.04 3.20 3.64 2ciqA1 HIS 75 HD2 0.03 0.24 0.05 -0.04 6.97 7.24 2ciqA1 HIS 75 HE1 -0.03 -0.02 -0.01 -0.04 7.75 7.65 2ciqA1 LEU 76 H 0.12 -0.03 -0.07 -0.55 8.37 7.84 2ciqA1 LEU 76 HA -0.12 0.13 0.29 -0.75 4.35 3.90 2ciqA1 LEU 76 HB2 -0.09 -0.10 0.00 -0.04 1.64 1.41 2ciqA1 LEU 76 HB3 -0.12 0.03 -0.02 -0.04 1.64 1.48 2ciqA1 LEU 76 HG 0.04 -0.08 0.03 -0.04 1.64 1.59 2ciqA1 LEU 76 HD13 -0.45 0.01 -0.06 -0.04 0.93 0.39 2ciqA1 LEU 76 HD23 -0.56 0.05 -0.07 -0.04 0.89 0.27 2ciqA1 SER 77 H -0.00 0.36 -0.52 -0.55 8.46 7.75 2ciqA1 SER 77 HA -0.03 0.12 0.20 -0.75 4.49 4.03 2ciqA1 SER 77 HB2 -0.02 0.06 -0.12 -0.04 3.95 3.83 2ciqA1 SER 77 HB3 -0.02 -0.27 -0.40 -0.04 3.93 3.20 2ciqA1 LYS 78 H 0.03 0.38 -0.58 -0.55 8.42 7.69 2ciqA1 LYS 78 HA 0.00 0.06 0.54 -0.75 4.32 4.17 2ciqA1 LYS 78 HB2 0.09 0.14 0.03 -0.04 1.87 2.09 2ciqA1 LYS 78 HB3 0.05 -0.11 0.09 -0.04 1.79 1.79 2ciqA1 LYS 78 HG2 0.01 -0.08 0.01 -0.04 1.46 1.35 2ciqA1 LYS 78 HG3 0.02 0.10 0.11 -0.04 1.46 1.65 2ciqA1 LYS 78 HD2 0.13 0.22 0.18 -0.04 1.69 2.17 2ciqA1 LYS 78 HD3 0.06 -0.10 0.08 -0.04 1.68 1.69 2ciqA1 LYS 78 HE2 -0.01 -0.09 0.04 -0.04 2.99 2.88 2ciqA1 LYS 78 HE3 -0.08 0.21 0.09 -0.04 2.99 3.17 2ciqA1 LEU 79 H -0.04 0.33 -0.28 -0.55 8.37 7.84 2ciqA1 LEU 79 HA -0.02 0.08 0.50 -0.75 4.35 4.17 2ciqA1 LEU 79 HB2 -0.15 0.05 0.06 -0.04 1.64 1.56 2ciqA1 LEU 79 HB3 -0.12 0.02 0.01 -0.04 1.64 1.50 2ciqA1 LEU 79 HG -0.06 0.05 -0.08 -0.04 1.64 1.50 2ciqA1 LEU 79 HD13 -0.60 -0.05 -0.01 -0.04 0.93 0.22 2ciqA1 LEU 79 HD23 0.04 0.01 -0.08 -0.04 0.89 0.82 2ciqA1 PRO 80 HA -0.06 0.06 0.44 -0.51 4.44 4.37 2ciqA1 PRO 80 HB2 -0.04 0.08 0.03 -0.04 2.28 2.31 2ciqA1 PRO 80 HB3 -0.02 -0.01 0.10 -0.04 2.02 2.05 2ciqA1 PRO 80 HG2 -0.02 0.23 0.02 -0.04 2.03 2.22 2ciqA1 PRO 80 HG3 0.00 -0.02 0.06 -0.04 2.03 2.04 2ciqA1 PRO 80 HD2 -0.04 0.03 0.12 -0.04 3.68 3.75 2ciqA1 PRO 80 HD3 -0.01 0.15 0.18 -0.04 3.65 3.93 2ciqA1 GLN 81 H -0.12 0.06 0.09 -0.55 8.47 7.94 2ciqA1 GLN 81 HA -0.25 0.17 0.14 -0.75 4.36 3.67 2ciqA1 GLN 81 HB2 -0.22 0.00 0.06 -0.04 2.15 1.94 2ciqA1 GLN 81 HB3 -0.32 0.02 -0.02 -0.04 2.02 1.65 2ciqA1 GLN 81 HG2 -0.93 -0.06 -0.14 -0.04 2.40 1.23 2ciqA1 GLN 81 HG3 -0.39 -0.05 -0.19 -0.04 2.39 1.71 2ciqA1 GLN 81 HE21 -0.36 0.02 -0.07 -0.04 6.97 6.52 2ciqA1 GLN 81 HE22 -0.53 -0.09 -0.05 -0.04 7.69 6.98 2ciqA1 HIS 82 H -0.21 0.52 0.14 -0.55 8.41 8.32 2ciqA1 HIS 82 HA -0.17 0.08 0.44 -0.75 4.63 4.23 2ciqA1 HIS 82 HB2 -0.10 0.25 -0.15 -0.04 3.26 3.22 2ciqA1 HIS 82 HB3 -0.08 -0.05 0.11 -0.04 3.20 3.13 2ciqA1 HIS 82 HD2 -0.11 0.07 -0.16 -0.04 6.97 6.72 2ciqA1 HIS 82 HE1 -1.10 0.01 -0.05 -0.04 7.75 6.55 2ciqA1 GLY 83 H -0.09 0.54 -0.40 -0.55 8.43 7.94 2ciqA1 GLY 83 HA2 -0.19 0.03 0.21 -0.51 4.01 3.55 2ciqA1 GLY 83 HA3 -0.17 -0.08 0.09 -0.51 4.01 3.34 2ciqA1 LEU 84 H -0.10 0.47 0.50 -0.55 8.37 8.69 2ciqA1 LEU 84 HA 0.02 0.22 0.96 -0.75 4.35 4.79 2ciqA1 LEU 84 HB2 0.08 -0.08 0.08 -0.04 1.64 1.68 2ciqA1 LEU 84 HB3 0.02 0.05 -0.08 -0.04 1.64 1.58 2ciqA1 LEU 84 HG -0.12 -0.00 0.09 -0.04 1.64 1.57 2ciqA1 LEU 84 HD13 0.20 -0.00 -0.22 -0.04 0.93 0.87 2ciqA1 LEU 84 HD23 0.29 0.02 -0.16 -0.04 0.89 1.00 2ciqA1 ALA 85 H 0.10 0.41 0.31 -0.55 8.40 8.67 2ciqA1 ALA 85 HA 0.25 0.02 0.39 -0.75 4.34 4.25 2ciqA1 ALA 85 HB3 0.39 0.04 -0.00 -0.04 1.41 1.79 2ciqA1 ARG 86 H 0.05 0.16 -0.14 -0.55 8.46 7.98 2ciqA1 ARG 86 HA -0.01 0.12 0.52 -0.75 4.34 4.21 2ciqA1 ARG 86 HB2 -0.02 -0.08 0.16 -0.04 1.90 1.92 2ciqA1 ARG 86 HB3 -0.02 0.25 0.15 -0.04 1.80 2.14 2ciqA1 ARG 86 HG2 0.01 0.03 -0.12 -0.04 1.67 1.56 2ciqA1 ARG 86 HG3 0.02 -0.02 -0.31 -0.04 1.67 1.32 2ciqA1 ARG 86 HD2 0.01 -0.06 -0.07 -0.04 3.22 3.06 2ciqA1 ARG 86 HD3 -0.01 0.02 -0.10 -0.04 3.22 3.08 2ciqA1 ASN 87 H 0.00 0.17 -0.51 -0.55 8.53 7.65 2ciqA1 ASN 87 HA -0.39 0.20 0.73 -0.75 4.76 4.54 2ciqA1 ASN 87 HB2 0.14 -0.02 0.17 -0.04 2.88 3.13 2ciqA1 ASN 87 HB3 0.12 0.01 -0.04 -0.04 2.79 2.83 2ciqA1 ASN 87 HD21 0.02 0.30 0.07 -0.04 7.03 7.39 2ciqA1 ASN 87 HD22 0.05 -0.03 -0.06 -0.04 7.74 7.66 2ciqA1 SER 88 H -0.05 0.38 -0.13 -0.55 8.46 8.11 2ciqA1 SER 88 HA 0.09 0.12 0.87 -0.75 4.49 4.81 2ciqA1 SER 88 HB2 0.07 0.10 0.09 -0.04 3.95 4.18 2ciqA1 SER 88 HB3 0.02 0.06 0.03 -0.04 3.93 4.00 2ciqA1 THR 89 H 0.15 0.23 0.12 -0.55 8.28 8.24 2ciqA1 THR 89 HA 0.27 -0.03 0.78 -0.75 4.39 4.66 2ciqA1 THR 89 HB 0.18 0.06 0.16 -0.04 4.32 4.68 2ciqA1 THR 89 HG23 0.22 0.01 -0.15 -0.04 1.22 1.26 2ciqA1 TRP 90 H 0.54 0.44 0.30 -0.55 7.97 8.70 2ciqA1 TRP 90 HA 0.14 0.12 0.62 -0.75 4.62 4.75 2ciqA1 TRP 90 HB2 0.17 0.02 0.11 -0.04 3.23 3.49 2ciqA1 TRP 90 HB3 0.27 -0.02 0.03 -0.04 3.23 3.47 2ciqA1 TRP 90 HD1 0.00 0.06 -0.01 -0.04 7.22 7.23 2ciqA1 TRP 90 HE1 0.02 0.34 0.01 -0.04 10.20 10.53 2ciqA1 TRP 90 HE3 0.24 -0.08 -0.55 -0.04 7.59 7.16 2ciqA1 TRP 90 HZ2 0.18 -0.05 -0.12 -0.04 7.44 7.41 2ciqA1 TRP 90 HZ3 0.14 -0.06 -0.27 -0.04 7.13 6.90 2ciqA1 TRP 90 HH2 0.21 -0.04 -0.16 -0.04 7.19 7.16 2ciqA1 GLU 91 H 0.31 0.59 0.36 -0.55 8.60 9.31 2ciqA1 GLU 91 HA 0.25 0.12 0.79 -0.75 4.29 4.70 2ciqA1 GLU 91 HB2 0.11 0.03 0.07 -0.04 2.09 2.26 2ciqA1 GLU 91 HB3 0.13 -0.04 0.16 -0.04 1.99 2.20 2ciqA1 GLU 91 HG2 0.06 -0.01 -0.56 -0.04 2.34 1.79 2ciqA1 GLU 91 HG3 0.09 0.04 -0.04 -0.04 2.34 2.38 2ciqA1 PHE 92 H 0.32 0.19 0.14 -0.55 8.34 8.44 2ciqA1 PHE 92 HA -0.43 0.11 0.76 -0.75 4.62 4.31 2ciqA1 PHE 92 HB2 -0.02 0.03 0.08 -0.04 3.15 3.20 2ciqA1 PHE 92 HB3 -0.01 0.01 0.17 -0.04 3.06 3.18 2ciqA1 PHE 92 HD2 -0.58 0.10 0.03 -0.04 7.28 6.79 2ciqA1 PHE 92 HE2 -0.17 0.02 -0.07 -0.04 7.38 7.12 2ciqA1 PHE 92 HZ -0.09 -0.01 -0.15 -0.04 7.32 7.02 2ciqA1 LEU 93 H -0.35 0.64 0.37 -0.55 8.37 8.49 2ciqA1 LEU 93 HA -0.24 0.12 0.61 -0.75 4.35 4.08 2ciqA1 LEU 93 HB2 -0.15 0.01 -0.12 -0.04 1.64 1.34 2ciqA1 LEU 93 HB3 -0.13 -0.02 0.01 -0.04 1.64 1.46 2ciqA1 LEU 93 HG 0.04 0.05 -0.16 -0.04 1.64 1.53 2ciqA1 LEU 93 HD13 0.04 -0.01 -0.20 -0.04 0.93 0.72 2ciqA1 LEU 93 HD23 -0.02 -0.01 -0.15 -0.04 0.89 0.68 2ciqA1 GLY 94 H -1.64 0.10 0.06 -0.55 8.43 6.41 2ciqA1 GLY 94 HA2 -1.21 -0.02 0.25 -0.51 4.01 2.53 2ciqA1 GLY 94 HA3 -0.46 0.27 0.85 -0.51 4.01 4.15 2ciqA1 GLN 95 H -0.07 0.12 0.16 -0.55 8.47 8.13 2ciqA1 GLN 95 HA 0.03 0.17 1.03 -0.75 4.36 4.83 2ciqA1 GLN 95 HB2 0.03 0.12 0.14 -0.04 2.15 2.41 2ciqA1 GLN 95 HB3 0.10 -0.05 0.10 -0.04 2.02 2.13 2ciqA1 GLN 95 HG2 0.01 -0.04 0.09 -0.04 2.40 2.42 2ciqA1 GLN 95 HG3 -0.01 0.03 -0.12 -0.04 2.39 2.24 2ciqA1 GLN 95 HE21 -0.01 -0.02 -0.14 -0.04 6.97 6.75 2ciqA1 GLN 95 HE22 -0.01 0.00 -0.27 -0.04 7.69 7.38 2ciqA1 THR 96 H -0.00 0.55 0.28 -0.55 8.28 8.56 2ciqA1 THR 96 HA -0.03 0.24 1.00 -0.75 4.39 4.85 2ciqA1 THR 96 HB -0.02 -0.02 0.03 -0.04 4.32 4.28 2ciqA1 THR 96 HG23 -0.03 0.01 -0.26 -0.04 1.22 0.90 2ciqA1 LYS 97 H -0.00 0.32 0.28 -0.55 8.42 8.46 2ciqA1 LYS 97 HA -0.01 0.11 0.66 -0.75 4.32 4.32 2ciqA1 LYS 97 HB2 -0.01 -0.05 -0.06 -0.04 1.87 1.71 2ciqA1 LYS 97 HB3 -0.01 0.07 -0.23 -0.04 1.79 1.58 2ciqA1 LYS 97 HG2 -0.01 0.01 0.08 -0.04 1.46 1.50 2ciqA1 LYS 97 HG3 -0.01 0.01 -0.26 -0.04 1.46 1.16 2ciqA1 LYS 97 HD2 -0.00 0.09 -0.22 -0.04 1.69 1.51 2ciqA1 LYS 97 HD3 -0.00 -0.01 -0.05 -0.04 1.68 1.57 2ciqA1 LYS 97 HE2 -0.00 -0.02 -0.07 -0.04 2.99 2.86 2ciqA1 LYS 97 HE3 -0.01 -0.01 -0.10 -0.04 2.99 2.83 2ciqA1 GLU 98 H -0.02 0.14 0.09 -0.55 8.60 8.26 2ciqA1 GLU 98 HA -0.03 0.17 0.81 -0.75 4.29 4.49 2ciqA1 GLU 98 HB2 -0.03 -0.01 0.08 -0.04 2.09 2.09 2ciqA1 GLU 98 HB3 -0.04 0.04 0.03 -0.04 1.99 1.97 2ciqA1 GLU 98 HG2 -0.02 -0.04 -0.10 -0.04 2.34 2.14 2ciqA1 GLU 98 HG3 -0.02 0.01 0.00 -0.04 2.34 2.29 2ciqA1 ASN 99 H -0.03 0.09 -0.12 -0.55 8.53 7.92 2ciqA1 ASN 99 HA -0.10 0.11 0.55 -0.75 4.76 4.56 2ciqA1 ASN 99 HB2 -0.09 0.07 -0.18 -0.04 2.88 2.64 2ciqA1 ASN 99 HB3 -0.04 -0.03 0.08 -0.04 2.79 2.76 2ciqA1 ASN 99 HD21 0.01 -0.03 -0.02 -0.04 7.03 6.95 2ciqA1 ASN 99 HD22 -0.02 -0.01 -0.02 -0.04 7.74 7.65 2ciqA1 PRO 100 HA -0.06 0.13 0.36 -0.51 4.44 4.36 2ciqA1 PRO 100 HB2 0.00 0.13 -0.30 -0.04 2.28 2.08 2ciqA1 PRO 100 HB3 0.07 -0.08 0.03 -0.04 2.02 2.00 2ciqA1 PRO 100 HG2 0.04 0.01 -0.08 -0.04 2.03 1.97 2ciqA1 PRO 100 HG3 0.13 -0.01 -0.03 -0.04 2.03 2.08 2ciqA1 PRO 100 HD2 0.02 0.10 0.28 -0.04 3.68 4.04 2ciqA1 PRO 100 HD3 0.06 0.06 0.17 -0.04 3.65 3.90 2ciqA1 PRO 101 HA -0.03 0.18 0.25 -0.51 4.44 4.33 2ciqA1 PRO 101 HB2 -0.03 -0.11 0.09 -0.04 2.28 2.19 2ciqA1 PRO 101 HB3 -0.04 0.07 0.10 -0.04 2.02 2.11 2ciqA1 PRO 101 HG2 -0.07 0.04 0.01 -0.04 2.03 1.97 2ciqA1 PRO 101 HG3 -0.14 0.20 0.25 -0.04 2.03 2.31 2ciqA1 PRO 101 HD2 -0.02 0.45 0.28 -0.04 3.68 4.36 2ciqA1 PRO 101 HD3 -0.25 -0.02 0.29 -0.04 3.65 3.63 2ciqA1 THR 102 H -0.00 0.50 0.38 -0.55 8.28 8.61 2ciqA1 THR 102 HA 0.01 0.36 1.11 -0.75 4.39 5.12 2ciqA1 THR 102 HB 0.00 -0.18 0.05 -0.04 4.32 4.15 2ciqA1 THR 102 HG23 0.01 0.00 -0.18 -0.04 1.22 1.01 2ciqA1 VAL 103 H 0.06 0.65 0.39 -0.55 8.24 8.80 2ciqA1 VAL 103 HA 0.05 0.13 1.06 -0.75 4.13 4.62 2ciqA1 VAL 103 HB 0.24 0.04 0.05 -0.04 2.12 2.41 2ciqA1 VAL 103 HG13 0.13 -0.03 -0.22 -0.04 0.97 0.81 2ciqA1 VAL 103 HG23 0.21 0.01 -0.10 -0.04 0.95 1.03 2ciqA1 GLN 104 H -0.07 0.56 0.33 -0.55 8.47 8.74 2ciqA1 GLN 104 HA 0.14 0.42 1.18 -0.75 4.36 5.34 2ciqA1 GLN 104 HB2 -0.06 -0.01 -0.02 -0.04 2.15 2.02 2ciqA1 GLN 104 HB3 0.05 0.03 0.01 -0.04 2.02 2.07 2ciqA1 GLN 104 HG2 0.06 0.06 -0.11 -0.04 2.40 2.36 2ciqA1 GLN 104 HG3 0.01 -0.09 -0.38 -0.04 2.39 1.88 2ciqA1 GLN 104 HE21 0.01 -0.01 -0.12 -0.04 6.97 6.80 2ciqA1 GLN 104 HE22 0.03 -0.01 -0.16 -0.04 7.69 7.50 2ciqA1 PHE 105 H 0.35 0.66 0.44 -0.55 8.34 9.24 2ciqA1 PHE 105 HA 0.28 0.18 1.01 -0.75 4.62 5.34 2ciqA1 PHE 105 HB2 0.13 -0.01 0.08 -0.04 3.15 3.31 2ciqA1 PHE 105 HB3 0.45 0.03 -0.01 -0.04 3.06 3.48 2ciqA1 PHE 105 HD2 0.18 0.04 -0.29 -0.04 7.28 7.17 2ciqA1 PHE 105 HE2 0.06 -0.02 -0.19 -0.04 7.38 7.19 2ciqA1 PHE 105 HZ -0.09 -0.03 -0.15 -0.04 7.32 7.01 2ciqA1 GLY 106 H 0.45 0.60 0.38 -0.55 8.43 9.31 2ciqA1 GLY 106 HA2 0.27 0.41 1.20 -0.51 4.01 5.38 2ciqA1 GLY 106 HA3 0.13 -0.01 0.39 -0.51 4.01 4.01 2ciqA1 LEU 107 H -0.22 0.54 0.38 -0.55 8.37 8.52 2ciqA1 LEU 107 HA -0.29 0.13 0.65 -0.75 4.35 4.08 2ciqA1 LEU 107 HB2 -2.15 0.06 -0.15 -0.04 1.64 -0.65 2ciqA1 LEU 107 HB3 -0.92 -0.07 0.01 -0.04 1.64 0.62 2ciqA1 LEU 107 HG -0.15 -0.01 -0.18 -0.04 1.64 1.26 2ciqA1 LEU 107 HD13 -0.46 -0.00 -0.14 -0.04 0.93 0.29 2ciqA1 LEU 107 HD23 -0.39 0.00 -0.13 -0.04 0.89 0.34 2ciqA1 LYS 108 H -0.15 0.32 0.19 -0.55 8.42 8.22 2ciqA1 LYS 108 HA -0.57 0.27 0.64 -0.75 4.32 3.91 2ciqA1 LYS 108 HB2 -0.26 0.06 0.23 -0.04 1.87 1.85 2ciqA1 LYS 108 HB3 -0.19 0.08 0.07 -0.04 1.79 1.71 2ciqA1 LYS 108 HG2 -0.11 -0.04 -0.05 -0.04 1.46 1.22 2ciqA1 LYS 108 HG3 -0.12 -0.18 -0.09 -0.04 1.46 1.03 2ciqA1 LYS 108 HD2 -0.10 0.02 -0.00 -0.04 1.69 1.56 2ciqA1 LYS 108 HD3 -0.08 0.04 -0.04 -0.04 1.68 1.55 2ciqA1 LYS 108 HE2 -0.04 0.01 -0.06 -0.04 2.99 2.85 2ciqA1 LYS 108 HE3 -0.05 -0.02 -0.05 -0.04 2.99 2.83 2ciqA1 PRO 109 HA -0.01 0.07 0.33 -0.51 4.44 4.31 2ciqA1 PRO 109 HB2 -0.15 -0.02 0.05 -0.04 2.28 2.12 2ciqA1 PRO 109 HB3 -0.08 0.12 0.05 -0.04 2.02 2.07 2ciqA1 PRO 109 HG2 -0.32 0.00 0.14 -0.04 2.03 1.82 2ciqA1 PRO 109 HG3 -0.39 0.19 0.17 -0.04 2.03 1.96 2ciqA1 PRO 109 HD2 -0.42 0.08 0.30 -0.04 3.68 3.60 2ciqA1 PRO 109 HD3 -1.31 0.26 0.35 -0.04 3.65 2.91 2ciqA1 GLU 110 H -0.12 0.06 -0.29 -0.55 8.60 7.69 2ciqA1 GLU 110 HA -0.04 0.09 0.30 -0.75 4.29 3.88 2ciqA1 GLU 110 HB2 -0.06 -0.03 0.01 -0.04 2.09 1.98 2ciqA1 GLU 110 HB3 -0.03 0.03 0.04 -0.04 1.99 1.99 2ciqA1 GLU 110 HG2 -0.05 0.02 0.01 -0.04 2.34 2.28 2ciqA1 GLU 110 HG3 -0.06 0.02 0.01 -0.04 2.34 2.26 2ciqA1 ILE 111 H -0.05 0.28 -0.20 -0.55 8.25 7.73 2ciqA1 ILE 111 HA 0.01 0.22 0.97 -0.75 4.18 4.63 2ciqA1 ILE 111 HB 0.03 0.06 0.16 -0.04 1.89 2.11 2ciqA1 ILE 111 HG12 -0.06 -0.13 0.06 -0.04 1.49 1.32 2ciqA1 ILE 111 HG13 -0.05 0.08 -0.13 -0.04 1.21 1.07 2ciqA1 ILE 111 HG23 0.00 -0.03 -0.10 -0.04 0.93 0.76 2ciqA1 ILE 111 HD13 0.01 0.03 0.02 -0.04 0.88 0.91 2ciqA1 ALA 112 H 0.00 0.22 -0.15 -0.55 8.40 7.93 2ciqA1 ALA 112 HA 0.02 0.06 0.49 -0.75 4.34 4.17 2ciqA1 ALA 112 HB3 0.11 -0.02 -0.02 -0.04 1.41 1.44 2ciqA1 ASN 113 H 0.09 0.10 0.10 -0.55 8.53 8.28 2ciqA1 ASN 113 HA 0.09 0.14 0.42 -0.75 4.76 4.65 2ciqA1 ASN 113 HB2 0.09 0.23 0.08 -0.04 2.88 3.23 2ciqA1 ASN 113 HB3 0.09 -0.10 0.15 -0.04 2.79 2.89 2ciqA1 ASN 113 HD21 0.10 -0.05 0.07 -0.04 7.03 7.11 2ciqA1 ASN 113 HD22 0.12 0.50 0.16 -0.04 7.74 8.48 2ciqA1 PRO 114 HA 0.05 0.14 0.32 -0.51 4.44 4.44 2ciqA1 PRO 114 HB2 0.04 -0.05 0.11 -0.04 2.28 2.34 2ciqA1 PRO 114 HB3 0.04 0.05 0.09 -0.04 2.02 2.15 2ciqA1 PRO 114 HG2 0.05 0.01 0.12 -0.04 2.03 2.17 2ciqA1 PRO 114 HG3 0.05 0.15 0.13 -0.04 2.03 2.32 2ciqA1 PRO 114 HD2 0.07 0.03 0.24 -0.04 3.68 3.97 2ciqA1 PRO 114 HD3 0.07 0.23 0.26 -0.04 3.65 4.17 2ciqA1 GLU 115 H 0.06 0.15 -0.03 -0.55 8.60 8.23 2ciqA1 GLU 115 HA 0.05 0.07 0.40 -0.75 4.29 4.06 2ciqA1 GLU 115 HB2 0.05 -0.00 0.05 -0.04 2.09 2.15 2ciqA1 GLU 115 HB3 0.04 0.05 0.03 -0.04 1.99 2.07 2ciqA1 GLU 115 HG2 0.04 0.04 0.05 -0.04 2.34 2.42 2ciqA1 GLU 115 HG3 0.04 -0.04 0.09 -0.04 2.34 2.39 2ciqA1 LEU 116 H 0.07 0.09 -0.24 -0.55 8.37 7.75 2ciqA1 LEU 116 HA 0.08 0.10 0.35 -0.75 4.35 4.12 2ciqA1 LEU 116 HB2 0.09 0.05 0.05 -0.04 1.64 1.79 2ciqA1 LEU 116 HB3 0.08 -0.00 -0.00 -0.04 1.64 1.68 2ciqA1 LEU 116 HG 0.06 -0.08 0.03 -0.04 1.64 1.61 2ciqA1 LEU 116 HD13 0.04 0.02 0.01 -0.04 0.93 0.96 2ciqA1 LEU 116 HD23 0.04 0.00 -0.06 -0.04 0.89 0.83 2ciqA1 THR 117 H 0.10 0.52 -0.25 -0.55 8.28 8.10 2ciqA1 THR 117 HA 0.21 0.07 0.31 -0.75 4.39 4.22 2ciqA1 THR 117 HB 0.07 0.10 0.01 -0.04 4.32 4.46 2ciqA1 THR 117 HG23 0.05 0.01 -0.11 -0.04 1.22 1.12 2ciqA1 LYS 118 H 0.07 0.42 -0.25 -0.55 8.42 8.10 2ciqA1 LYS 118 HA 0.03 0.01 0.36 -0.75 4.32 3.96 2ciqA1 LYS 118 HB2 0.04 0.04 0.11 -0.04 1.87 2.01 2ciqA1 LYS 118 HB3 0.05 0.10 0.09 -0.04 1.79 1.99 2ciqA1 LYS 118 HG2 0.03 0.00 -0.05 -0.04 1.46 1.40 2ciqA1 LYS 118 HG3 0.02 -0.04 0.05 -0.04 1.46 1.45 2ciqA1 LYS 118 HD2 0.02 -0.02 -0.00 -0.04 1.69 1.65 2ciqA1 LYS 118 HD3 0.03 0.00 -0.01 -0.04 1.68 1.66 2ciqA1 LYS 118 HE2 0.01 -0.02 -0.00 -0.04 2.99 2.94 2ciqA1 LYS 118 HE3 0.02 -0.04 -0.01 -0.04 2.99 2.92 2ciqA1 LEU 119 H 0.10 0.27 -0.33 -0.55 8.37 7.87 2ciqA1 LEU 119 HA 0.10 0.01 0.46 -0.75 4.35 4.17 2ciqA1 LEU 119 HB2 0.13 0.10 0.06 -0.04 1.64 1.88 2ciqA1 LEU 119 HB3 0.11 -0.04 -0.05 -0.04 1.64 1.63 2ciqA1 LEU 119 HG 0.07 0.15 0.04 -0.04 1.64 1.85 2ciqA1 LEU 119 HD13 0.05 0.02 -0.05 -0.04 0.93 0.91 2ciqA1 LEU 119 HD23 0.05 -0.02 -0.01 -0.04 0.89 0.87 2ciqA1 TRP 120 H 0.25 0.43 -0.30 -0.55 7.97 7.80 2ciqA1 TRP 120 HA 0.01 0.09 0.78 -0.75 4.62 4.74 2ciqA1 TRP 120 HB2 0.00 0.04 -0.17 -0.04 3.23 3.05 2ciqA1 TRP 120 HB3 -0.00 0.03 0.13 -0.04 3.23 3.35 2ciqA1 TRP 120 HD1 0.02 -0.06 -0.23 -0.04 7.22 6.91 2ciqA1 TRP 120 HE1 -0.09 -0.05 -0.02 -0.04 10.20 10.00 2ciqA1 TRP 120 HE3 0.02 0.07 0.07 -0.04 7.59 7.70 2ciqA1 TRP 120 HZ2 -0.12 0.09 0.01 -0.04 7.44 7.38 2ciqA1 TRP 120 HZ3 -0.22 -0.00 -0.07 -0.04 7.13 6.80 2ciqA1 TRP 120 HH2 -0.23 -0.01 -0.11 -0.04 7.19 6.81 2ciqA1 PRO 121 HA -0.13 0.17 0.47 -0.51 4.44 4.45 2ciqA1 PRO 121 HB2 -0.13 -0.10 0.18 -0.04 2.28 2.18 2ciqA1 PRO 121 HB3 -0.06 0.12 0.07 -0.04 2.02 2.10 2ciqA1 PRO 121 HG2 -0.25 -0.10 -0.03 -0.04 2.03 1.60 2ciqA1 PRO 121 HG3 -0.09 0.03 0.02 -0.04 2.03 1.96 2ciqA1 PRO 121 HD2 -0.23 -0.01 -0.02 -0.04 3.68 3.38 2ciqA1 PRO 121 HD3 0.00 0.34 -0.44 -0.04 3.65 3.52 2ciqA1 MET 122 H -1.01 0.41 -0.31 -0.55 8.47 7.01 2ciqA1 MET 122 HA -0.46 0.07 0.70 -0.75 4.52 4.08 2ciqA1 MET 122 HB2 -1.89 0.02 -0.03 -0.04 2.15 0.21 2ciqA1 MET 122 HB3 -0.57 0.00 0.02 -0.04 2.03 1.45 2ciqA1 MET 122 HG2 -2.51 0.02 -0.14 -0.04 2.63 -0.04 2ciqA1 MET 122 HG3 -0.81 -0.03 -0.01 -0.04 2.56 1.67 2ciqA1 MET 122 HE3 -0.52 -0.01 -0.03 -0.04 2.10 1.50 2ciqA1 ASP 123 H -0.20 0.08 0.16 -0.55 8.40 7.90 2ciqA1 ASP 123 HA -0.21 0.14 0.69 -0.75 4.63 4.50 2ciqA1 ASP 123 HB2 -0.09 -0.11 0.09 -0.04 2.71 2.56 2ciqA1 ASP 123 HB3 -0.10 -0.01 -0.10 -0.04 2.70 2.45 2ciqA1 TYR 124 H -0.43 0.34 0.32 -0.55 8.29 7.97 2ciqA1 TYR 124 HA -0.01 0.12 0.73 -0.75 4.56 4.64 2ciqA1 TYR 124 HB2 0.05 0.01 0.01 -0.04 3.06 3.09 2ciqA1 TYR 124 HB3 0.15 0.07 -0.24 -0.04 2.98 2.91 2ciqA1 TYR 124 HD2 -0.03 0.04 -0.41 -0.04 7.15 6.71 2ciqA1 TYR 124 HE2 0.08 0.05 -0.21 -0.04 6.85 6.72 2ciqA1 LEU 125 H 0.09 0.56 0.38 -0.55 8.37 8.85 2ciqA1 LEU 125 HA -0.07 0.27 0.85 -0.75 4.35 4.64 2ciqA1 LEU 125 HB2 -0.07 0.01 0.09 -0.04 1.64 1.64 2ciqA1 LEU 125 HB3 -0.01 -0.05 0.14 -0.04 1.64 1.68 2ciqA1 LEU 125 HG -0.00 0.00 -0.36 -0.04 1.64 1.24 2ciqA1 LEU 125 HD13 -0.05 0.03 0.03 -0.04 0.93 0.91 2ciqA1 LEU 125 HD23 -0.01 -0.01 -0.08 -0.04 0.89 0.75 2ciqA1 LEU 126 H -0.03 0.66 0.35 -0.55 8.37 8.80 2ciqA1 LEU 126 HA -0.05 0.31 1.12 -0.75 4.35 4.98 2ciqA1 LEU 126 HB2 -0.44 -0.11 0.12 -0.04 1.64 1.17 2ciqA1 LEU 126 HB3 0.07 0.04 -0.02 -0.04 1.64 1.69 2ciqA1 LEU 126 HG -0.13 -0.00 -0.12 -0.04 1.64 1.35 2ciqA1 LEU 126 HD13 -0.43 -0.00 -0.12 -0.04 0.93 0.34 2ciqA1 LEU 126 HD23 -0.77 0.01 -0.14 -0.04 0.89 -0.04 2ciqA1 ILE 127 H 0.05 0.63 0.36 -0.55 8.25 8.74 2ciqA1 ILE 127 HA 0.25 0.35 1.09 -0.75 4.18 5.12 2ciqA1 ILE 127 HB 0.06 -0.07 0.17 -0.04 1.89 2.01 2ciqA1 ILE 127 HG12 0.04 -0.05 -0.30 -0.04 1.49 1.14 2ciqA1 ILE 127 HG13 0.03 -0.01 -0.09 -0.04 1.21 1.10 2ciqA1 ILE 127 HG23 0.09 0.00 -0.13 -0.04 0.93 0.84 2ciqA1 ILE 127 HD13 0.06 0.09 -0.04 -0.04 0.88 0.95 2ciqA1 LEU 128 H 0.47 0.60 0.31 -0.55 8.37 9.20 2ciqA1 LEU 128 HA 0.16 0.29 1.07 -0.75 4.35 5.12 2ciqA1 LEU 128 HB2 0.04 -0.02 0.04 -0.04 1.64 1.66 2ciqA1 LEU 128 HB3 0.16 -0.10 0.14 -0.04 1.64 1.79 2ciqA1 LEU 128 HG 0.11 0.02 -0.30 -0.04 1.64 1.43 2ciqA1 LEU 128 HD13 0.29 0.04 -0.05 -0.04 0.93 1.17 2ciqA1 LEU 128 HD23 -0.24 -0.01 -0.05 -0.04 0.89 0.56 2ciqA1 THR 129 H 0.11 0.74 0.37 -0.55 8.28 8.95 2ciqA1 THR 129 HA 0.12 0.33 1.11 -0.75 4.39 5.20 2ciqA1 THR 129 HB 0.04 -0.09 0.09 -0.04 4.32 4.32 2ciqA1 THR 129 HG23 0.02 -0.00 -0.17 -0.04 1.22 1.03 2ciqA1 VAL 130 H 0.12 0.63 0.35 -0.55 8.24 8.79 2ciqA1 VAL 130 HA -0.01 0.31 1.16 -0.75 4.13 4.84 2ciqA1 VAL 130 HB 0.11 -0.08 0.09 -0.04 2.12 2.21 2ciqA1 VAL 130 HG13 -0.06 0.00 -0.13 -0.04 0.97 0.74 2ciqA1 VAL 130 HG23 0.07 0.00 -0.17 -0.04 0.95 0.81 2ciqA1 GLU 131 H -0.05 0.72 0.35 -0.55 8.60 9.07 2ciqA1 GLU 131 HA -0.01 0.29 0.95 -0.75 4.29 4.76 2ciqA1 GLU 131 HB2 0.00 -0.02 -0.14 -0.04 2.09 1.90 2ciqA1 GLU 131 HB3 0.03 -0.07 0.11 -0.04 1.99 2.02 2ciqA1 GLU 131 HG2 0.10 -0.06 -0.41 -0.04 2.34 1.93 2ciqA1 GLU 131 HG3 0.03 0.11 -0.23 -0.04 2.34 2.22 2ciqA1 LEU 132 H -0.05 0.74 0.14 -0.55 8.37 8.65 2ciqA1 LEU 132 HA -0.24 0.13 0.92 -0.75 4.35 4.41 2ciqA1 LEU 132 HB2 -0.06 -0.06 -0.05 -0.04 1.64 1.42 2ciqA1 LEU 132 HB3 -0.02 0.04 0.12 -0.04 1.64 1.74 2ciqA1 LEU 132 HG 0.04 0.11 -0.31 -0.04 1.64 1.45 2ciqA1 LEU 132 HD13 0.06 0.00 -0.14 -0.04 0.93 0.80 2ciqA1 LEU 132 HD23 0.08 -0.01 -0.37 -0.04 0.89 0.54 2ciqA1 GLY 133 H -0.78 0.46 0.19 -0.55 8.43 7.76 2ciqA1 GLY 133 HA2 -0.28 0.10 0.67 -0.51 4.01 4.00 2ciqA1 GLY 133 HA3 -1.60 -0.06 0.32 -0.51 4.01 2.16 2ciqA1 SER 134 H -0.22 0.13 0.16 -0.55 8.46 7.98 2ciqA1 SER 134 HA -0.72 0.12 0.50 -0.75 4.49 3.62 2ciqA1 SER 134 HB2 -0.25 0.03 0.08 -0.04 3.95 3.77 2ciqA1 SER 134 HB3 -0.45 -0.01 0.14 -0.04 3.93 3.56 2ciqA1 ASP 135 H -0.07 -0.04 -0.22 -0.55 8.40 7.52 2ciqA1 ASP 135 HA 0.11 0.21 0.73 -0.75 4.63 4.94 2ciqA1 ASP 135 HB2 0.11 0.02 0.17 -0.04 2.71 2.97 2ciqA1 ASP 135 HB3 0.04 0.04 -0.14 -0.04 2.70 2.60 2ciqA1 TYR 136 H -0.14 0.24 -0.07 -0.55 8.29 7.77 2ciqA1 TYR 136 HA 0.28 0.27 0.65 -0.75 4.56 5.00 2ciqA1 TYR 136 HB2 0.00 0.15 0.10 -0.04 3.06 3.27 2ciqA1 TYR 136 HB3 0.07 0.02 -0.13 -0.04 2.98 2.90 2ciqA1 TYR 136 HD2 -0.05 0.01 -0.32 -0.04 7.15 6.75 2ciqA1 TYR 136 HE2 -0.04 0.02 -0.10 -0.04 6.85 6.69 2ciqA1 LEU 137 H -0.24 0.63 0.35 -0.55 8.37 8.57 2ciqA1 LEU 137 HA -0.45 0.24 0.95 -0.75 4.35 4.34 2ciqA1 LEU 137 HB2 -2.27 0.02 -0.02 -0.04 1.64 -0.67 2ciqA1 LEU 137 HB3 -1.34 -0.04 0.15 -0.04 1.64 0.37 2ciqA1 LEU 137 HG -0.43 0.01 -0.30 -0.04 1.64 0.88 2ciqA1 LEU 137 HD13 -0.42 0.04 -0.04 -0.04 0.93 0.47 2ciqA1 LEU 137 HD23 -0.53 -0.01 -0.08 -0.04 0.89 0.23 2ciqA1 LYS 138 H -0.08 0.69 0.35 -0.55 8.42 8.82 2ciqA1 LYS 138 HA -0.09 0.28 1.16 -0.75 4.32 4.91 2ciqA1 LYS 138 HB2 -0.01 -0.05 0.01 -0.04 1.87 1.78 2ciqA1 LYS 138 HB3 -0.02 -0.07 0.15 -0.04 1.79 1.82 2ciqA1 LYS 138 HG2 -0.16 -0.01 -0.22 -0.04 1.46 1.03 2ciqA1 LYS 138 HG3 -0.25 0.09 -0.04 -0.04 1.46 1.23 2ciqA1 LYS 138 HD2 -0.36 -0.02 -0.09 -0.04 1.69 1.17 2ciqA1 LYS 138 HD3 -0.21 -0.02 -0.10 -0.04 1.68 1.31 2ciqA1 LYS 138 HE2 -0.55 -0.00 -0.12 -0.04 2.99 2.27 2ciqA1 LYS 138 HE3 -1.77 0.00 -0.15 -0.04 2.99 1.03 2ciqA1 THR 139 H -0.17 0.60 0.34 -0.55 8.28 8.51 2ciqA1 THR 139 HA -0.06 0.30 1.11 -0.75 4.39 4.99 2ciqA1 THR 139 HB -0.06 0.05 0.06 -0.04 4.32 4.34 2ciqA1 THR 139 HG23 -0.15 -0.01 -0.09 -0.04 1.22 0.93 2ciqA1 ALA 140 H 0.05 0.76 0.40 -0.55 8.40 9.06 2ciqA1 ALA 140 HA 0.21 0.18 1.19 -0.75 4.34 5.17 2ciqA1 ALA 140 HB3 0.05 -0.01 0.06 -0.04 1.41 1.47 2ciqA1 ILE 141 H 0.02 0.68 0.44 -0.55 8.25 8.85 2ciqA1 ILE 141 HA -0.05 0.28 1.08 -0.75 4.18 4.75 2ciqA1 ILE 141 HB -0.34 0.02 -0.15 -0.04 1.89 1.38 2ciqA1 ILE 141 HG12 -2.72 -0.04 -0.14 -0.04 1.49 -1.45 2ciqA1 ILE 141 HG13 -0.59 -0.02 -0.32 -0.04 1.21 0.24 2ciqA1 ILE 141 HG23 -0.82 -0.01 -0.06 -0.04 0.93 -0.00 2ciqA1 ILE 141 HD13 -0.16 0.03 -0.10 -0.04 0.88 0.61 2ciqA1 GLU 142 H -0.05 0.66 0.41 -0.55 8.60 9.08 2ciqA1 GLU 142 HA -0.09 0.28 0.98 -0.75 4.29 4.71 2ciqA1 GLU 142 HB2 -0.02 -0.02 0.07 -0.04 2.09 2.08 2ciqA1 GLU 142 HB3 0.00 -0.05 0.19 -0.04 1.99 2.09 2ciqA1 GLU 142 HG2 0.03 0.01 -0.23 -0.04 2.34 2.10 2ciqA1 GLU 142 HG3 0.00 0.02 -0.02 -0.04 2.34 2.31 2ciqA1 VAL 143 H 0.20 0.71 0.36 -0.55 8.24 8.96 2ciqA1 VAL 143 HA -0.05 0.29 1.11 -0.75 4.13 4.73 2ciqA1 VAL 143 HB 0.19 -0.05 0.10 -0.04 2.12 2.31 2ciqA1 VAL 143 HG13 -0.42 -0.00 -0.17 -0.04 0.97 0.33 2ciqA1 VAL 143 HG23 -0.15 -0.00 -0.16 -0.04 0.95 0.60 2ciqA1 GLU 144 H 0.03 0.67 0.36 -0.55 8.60 9.12 2ciqA1 GLU 144 HA 0.08 0.28 1.05 -0.75 4.29 4.95 2ciqA1 GLU 144 HB2 0.04 -0.01 -0.09 -0.04 2.09 1.98 2ciqA1 GLU 144 HB3 0.02 -0.06 0.10 -0.04 1.99 2.01 2ciqA1 GLU 144 HG2 0.03 -0.07 -0.61 -0.04 2.34 1.64 2ciqA1 GLU 144 HG3 0.04 0.15 -0.26 -0.04 2.34 2.23 2ciqA1 ASN 145 H 0.08 0.78 0.17 -0.55 8.53 9.02 2ciqA1 ASN 145 HA 0.07 0.10 0.77 -0.75 4.76 4.96 2ciqA1 ASN 145 HB2 0.11 -0.02 0.06 -0.04 2.88 2.99 2ciqA1 ASN 145 HB3 0.07 0.08 0.20 -0.04 2.79 3.10 2ciqA1 ASN 145 HD21 0.03 0.46 0.13 -0.04 7.03 7.61 2ciqA1 ASN 145 HD22 0.07 0.25 -0.39 -0.04 7.74 7.63 2ciqA1 THR 146 H 0.01 0.22 -0.05 -0.55 8.28 7.92 2ciqA1 THR 146 HA -0.01 0.16 0.41 -0.75 4.39 4.20 2ciqA1 THR 146 HB -0.05 0.00 0.06 -0.04 4.32 4.29 2ciqA1 THR 146 HG23 -0.03 0.03 -0.17 -0.04 1.22 1.01 2ciqA1 SER 147 H -0.01 0.09 -0.27 -0.55 8.46 7.73 2ciqA1 SER 147 HA -0.04 0.10 0.75 -0.75 4.49 4.54 2ciqA1 SER 147 HB2 -0.06 0.02 0.15 -0.04 3.95 4.03 2ciqA1 SER 147 HB3 -0.02 0.27 0.12 -0.04 3.93 4.25 2ciqA1 SER 148 H -0.03 0.13 0.19 -0.55 8.46 8.21 2ciqA1 SER 148 HA -0.00 0.25 0.86 -0.75 4.49 4.85 2ciqA1 SER 148 HB2 -0.01 0.01 0.09 -0.04 3.95 4.00 2ciqA1 SER 148 HB3 -0.01 0.06 0.07 -0.04 3.93 4.00 2ciqA1 SER 149 H -0.02 -0.14 -0.02 -0.55 8.46 7.73 2ciqA1 SER 149 HA -0.01 0.27 0.96 -0.75 4.49 4.96 2ciqA1 SER 149 HB2 -0.02 0.02 0.02 -0.04 3.95 3.94 2ciqA1 SER 149 HB3 -0.02 0.04 -0.11 -0.04 3.93 3.81 2ciqA1 LYS 150 H -0.02 -0.09 0.09 -0.55 8.42 7.83 2ciqA1 LYS 150 HA -0.02 0.16 0.80 -0.75 4.32 4.51 2ciqA1 LYS 150 HB2 -0.06 -0.10 0.12 -0.04 1.87 1.79 2ciqA1 LYS 150 HB3 -0.05 0.18 0.04 -0.04 1.79 1.92 2ciqA1 LYS 150 HG2 -0.05 0.05 -0.00 -0.04 1.46 1.42 2ciqA1 LYS 150 HG3 -0.04 -0.08 -0.20 -0.04 1.46 1.11 2ciqA1 LYS 150 HD2 -0.08 -0.08 0.05 -0.04 1.69 1.53 2ciqA1 LYS 150 HD3 -0.11 0.06 0.02 -0.04 1.68 1.61 2ciqA1 LYS 150 HE2 -0.05 -0.03 -0.02 -0.04 2.99 2.85 2ciqA1 LYS 150 HE3 -0.07 0.03 0.01 -0.04 2.99 2.91 2ciqA1 GLU 151 H 0.00 0.09 0.15 -0.55 8.60 8.30 2ciqA1 GLU 151 HA 0.04 0.27 0.68 -0.75 4.29 4.53 2ciqA1 GLU 151 HB2 0.04 0.01 -0.16 -0.04 2.09 1.94 2ciqA1 GLU 151 HB3 0.02 -0.01 0.01 -0.04 1.99 1.97 2ciqA1 GLU 151 HG2 0.01 -0.03 0.04 -0.04 2.34 2.32 2ciqA1 GLU 151 HG3 0.02 -0.02 -0.30 -0.04 2.34 2.00 2ciqA1 LEU 152 H 0.10 0.63 0.26 -0.55 8.37 8.82 2ciqA1 LEU 152 HA 0.10 0.12 0.87 -0.75 4.35 4.69 2ciqA1 LEU 152 HB2 0.10 0.04 0.01 -0.04 1.64 1.75 2ciqA1 LEU 152 HB3 0.19 -0.02 0.14 -0.04 1.64 1.92 2ciqA1 LEU 152 HG 0.40 -0.00 -0.41 -0.04 1.64 1.59 2ciqA1 LEU 152 HD13 0.26 0.03 -0.08 -0.04 0.93 1.09 2ciqA1 LEU 152 HD23 0.10 -0.00 -0.11 -0.04 0.89 0.83 2ciqA1 LYS 153 H 0.20 0.21 0.13 -0.55 8.42 8.41 2ciqA1 LYS 153 HA 0.06 0.45 0.86 -0.75 4.32 4.93 2ciqA1 LYS 153 HB2 -0.02 -0.02 -0.08 -0.04 1.87 1.71 2ciqA1 LYS 153 HB3 0.00 -0.04 0.13 -0.04 1.79 1.85 2ciqA1 LYS 153 HG2 -0.54 0.01 -0.23 -0.04 1.46 0.66 2ciqA1 LYS 153 HG3 -0.17 0.02 -0.09 -0.04 1.46 1.19 2ciqA1 LYS 153 HD2 -0.16 0.02 -0.05 -0.04 1.69 1.45 2ciqA1 LYS 153 HD3 -0.21 -0.04 -0.02 -0.04 1.68 1.37 2ciqA1 LYS 153 HE2 -1.27 -0.02 -0.07 -0.04 2.99 1.59 2ciqA1 LYS 153 HE3 -0.65 0.02 -0.06 -0.04 2.99 2.25 2ciqA1 PHE 154 H -0.14 0.52 0.36 -0.55 8.34 8.53 2ciqA1 PHE 154 HA -0.01 0.22 0.82 -0.75 4.62 4.90 2ciqA1 PHE 154 HB2 -0.24 0.05 0.15 -0.04 3.15 3.07 2ciqA1 PHE 154 HB3 -0.00 0.02 -0.30 -0.04 3.06 2.73 2ciqA1 PHE 154 HD2 0.14 0.10 -0.44 -0.04 7.28 7.04 2ciqA1 PHE 154 HE2 -0.45 -0.00 -0.17 -0.04 7.38 6.72 2ciqA1 PHE 154 HZ -0.51 -0.01 -0.10 -0.04 7.32 6.66 2ciqA1 ASN 155 H 0.09 0.66 0.22 -0.55 8.53 8.96 2ciqA1 ASN 155 HA -0.20 0.24 0.92 -0.75 4.76 4.97 2ciqA1 ASN 155 HB2 0.01 -0.16 -0.25 -0.04 2.88 2.43 2ciqA1 ASN 155 HB3 -0.05 0.10 0.03 -0.04 2.79 2.84 2ciqA1 ASN 155 HD21 -0.92 -0.06 -0.33 -0.04 7.03 5.68 2ciqA1 ASN 155 HD22 -0.33 0.25 0.14 -0.04 7.74 7.75 2ciqA1 TRP 156 H 0.11 0.34 0.23 -0.55 7.97 8.11 2ciqA1 TRP 156 HA 0.17 0.38 0.86 -0.75 4.62 5.27 2ciqA1 TRP 156 HB2 0.17 0.01 -0.10 -0.04 3.23 3.27 2ciqA1 TRP 156 HB3 0.16 -0.06 0.04 -0.04 3.23 3.32 2ciqA1 TRP 156 HD1 0.00 -0.06 -0.36 -0.04 7.22 6.77 2ciqA1 TRP 156 HE1 -2.48 0.01 -0.25 -0.04 10.20 7.44 2ciqA1 TRP 156 HE3 0.21 0.00 -0.03 -0.04 7.59 7.73 2ciqA1 TRP 156 HZ2 -0.22 0.04 -0.13 -0.04 7.44 7.09 2ciqA1 TRP 156 HZ3 -0.21 -0.05 -0.14 -0.04 7.13 6.70 2ciqA1 TRP 156 HH2 0.22 0.02 -0.13 -0.04 7.19 7.27 2ciqA1 LEU 157 H -1.08 0.56 0.24 -0.55 8.37 7.54 2ciqA1 LEU 157 HA -0.11 0.19 0.67 -0.75 4.35 4.35 2ciqA1 LEU 157 HB2 -0.19 -0.05 -0.24 -0.04 1.64 1.12 2ciqA1 LEU 157 HB3 -0.17 -0.06 -0.13 -0.04 1.64 1.25 2ciqA1 LEU 157 HG -0.06 0.23 -0.34 -0.04 1.64 1.43 2ciqA1 LEU 157 HD13 -0.41 -0.04 -0.23 -0.04 0.93 0.21 2ciqA1 LEU 157 HD23 -0.07 -0.03 -0.47 -0.04 0.89 0.28 2ciqA1 PHE 158 H 0.18 0.65 0.21 -0.55 8.34 8.83 2ciqA1 PHE 158 HA 0.02 0.17 0.85 -0.75 4.62 4.91 2ciqA1 PHE 158 HB2 0.16 0.04 0.27 -0.04 3.15 3.57 2ciqA1 PHE 158 HB3 0.12 0.00 0.02 -0.04 3.06 3.17 2ciqA1 PHE 158 HD2 0.27 0.08 -0.02 -0.04 7.28 7.57 2ciqA1 PHE 158 HE2 0.33 -0.02 -0.18 -0.04 7.38 7.47 2ciqA1 PHE 158 HZ 0.18 -0.04 -0.28 -0.04 7.32 7.14 2ciqA1 HIS 159 H 0.20 0.76 0.06 -0.55 8.41 8.88 2ciqA1 HIS 159 HA 0.03 0.01 0.31 -0.75 4.63 4.23 2ciqA1 HIS 159 HB2 -0.09 -0.03 -0.11 -0.04 3.26 2.99 2ciqA1 HIS 159 HB3 0.08 0.07 0.11 -0.04 3.20 3.43 2ciqA1 HIS 159 HD2 -0.43 -0.04 -0.14 -0.04 6.97 6.32 2ciqA1 HIS 159 HE1 -0.24 -0.04 -0.14 -0.04 7.75 7.28 2ciqA1 THR 160 H 0.13 0.34 -0.05 -0.55 8.28 8.15 2ciqA1 THR 160 HA 0.13 0.13 0.30 -0.75 4.39 4.19 2ciqA1 THR 160 HB 0.00 0.18 0.20 -0.04 4.32 4.67 2ciqA1 THR 160 HG23 -0.72 -0.03 -0.15 -0.04 1.22 0.29 2ciqA1 TYR 161 H 0.36 0.68 0.31 -0.55 8.29 9.09 2ciqA1 TYR 161 HA 0.21 0.09 0.84 -0.75 4.56 4.94 2ciqA1 TYR 161 HB2 0.25 0.05 0.35 -0.04 3.06 3.67 2ciqA1 TYR 161 HB3 0.37 -0.08 0.06 -0.04 2.98 3.28 2ciqA1 TYR 161 HD2 0.31 0.19 -0.10 -0.04 7.15 7.50 2ciqA1 TYR 161 HE2 0.31 0.00 -0.10 -0.04 6.85 7.01 2ciqA1 PHE 162 H 0.32 0.55 0.26 -0.55 8.34 8.92 2ciqA1 PHE 162 HA 0.01 0.17 0.78 -0.75 4.62 4.82 2ciqA1 PHE 162 HB2 -0.04 0.03 0.14 -0.04 3.15 3.25 2ciqA1 PHE 162 HB3 -0.39 0.07 -0.04 -0.04 3.06 2.66 2ciqA1 PHE 162 HD2 -0.42 0.10 0.07 -0.04 7.28 6.99 2ciqA1 PHE 162 HE2 0.09 0.10 0.06 -0.04 7.38 7.60 2ciqA1 PHE 162 HZ 0.08 -0.02 -0.01 -0.04 7.32 7.34 2ciqA1 ARG 163 H 0.23 0.67 0.24 -0.55 8.46 9.04 2ciqA1 ARG 163 HA 0.29 0.26 0.77 -0.75 4.34 4.91 2ciqA1 ARG 163 HB2 0.24 -0.08 -0.69 -0.04 1.90 1.33 2ciqA1 ARG 163 HB3 0.22 0.06 -0.21 -0.04 1.80 1.82 2ciqA1 ARG 163 HG2 0.16 -0.03 -0.34 -0.04 1.67 1.41 2ciqA1 ARG 163 HG3 0.27 0.08 0.01 -0.04 1.67 2.00 2ciqA1 ARG 163 HD2 0.07 0.14 -0.18 -0.04 3.22 3.21 2ciqA1 ARG 163 HD3 0.07 -0.08 -0.06 -0.04 3.22 3.11 2ciqA1 ILE 164 H 0.13 0.59 0.04 -0.55 8.25 8.47 2ciqA1 ILE 164 HA 0.13 0.18 0.69 -0.75 4.18 4.42 2ciqA1 ILE 164 HB 0.05 -0.16 -0.09 -0.04 1.89 1.66 2ciqA1 ILE 164 HG12 0.01 0.05 -0.69 -0.04 1.49 0.81 2ciqA1 ILE 164 HG13 -0.02 0.03 -0.56 -0.04 1.21 0.62 2ciqA1 ILE 164 HG23 0.16 0.02 -0.46 -0.04 0.93 0.61 2ciqA1 ILE 164 HD13 -0.07 0.02 -0.41 -0.04 0.88 0.38 2ciqA1 GLU 165 H 0.03 0.08 0.06 -0.55 8.60 8.22 2ciqA1 GLU 165 HA 0.02 0.20 0.75 -0.75 4.29 4.51 2ciqA1 GLU 165 HB2 0.01 -0.04 0.12 -0.04 2.09 2.13 2ciqA1 GLU 165 HB3 -0.00 -0.01 -0.03 -0.04 1.99 1.91 2ciqA1 GLU 165 HG2 0.01 0.05 -0.01 -0.04 2.34 2.35 2ciqA1 GLU 165 HG3 0.01 0.02 -0.05 -0.04 2.34 2.28 2ciqA1 ASP 166 H 0.00 0.06 -0.07 -0.55 8.40 7.84 2ciqA1 ASP 166 HA -0.07 0.29 0.77 -0.75 4.63 4.87 2ciqA1 ASP 166 HB2 -0.02 0.13 -0.23 -0.04 2.71 2.55 2ciqA1 ASP 166 HB3 0.00 -0.06 0.06 -0.04 2.70 2.66 2ciqA1 ILE 167 H -0.12 0.43 0.23 -0.55 8.25 8.24 2ciqA1 ILE 167 HA -0.03 0.07 0.24 -0.75 4.18 3.70 2ciqA1 ILE 167 HB -0.14 0.21 0.11 -0.04 1.89 2.03 2ciqA1 ILE 167 HG12 0.12 -0.04 -0.04 -0.04 1.49 1.48 2ciqA1 ILE 167 HG13 0.13 -0.05 -0.14 -0.04 1.21 1.12 2ciqA1 ILE 167 HG23 -0.10 -0.03 -0.04 -0.04 0.93 0.72 2ciqA1 ILE 167 HD13 -0.68 0.06 -0.03 -0.04 0.88 0.18 2ciqA1 GLU 168 H 0.06 0.04 -0.19 -0.55 8.60 7.96 2ciqA1 GLU 168 HA 0.32 0.23 0.43 -0.75 4.29 4.50 2ciqA1 GLU 168 HB2 0.10 -0.05 0.08 -0.04 2.09 2.17 2ciqA1 GLU 168 HB3 0.15 0.03 0.08 -0.04 1.99 2.22 2ciqA1 GLU 168 HG2 0.49 0.16 0.07 -0.04 2.34 3.02 2ciqA1 GLU 168 HG3 0.32 -0.10 -0.02 -0.04 2.34 2.50 2ciqA1 GLY 169 H 0.07 0.20 -0.31 -0.55 8.43 7.84 2ciqA1 GLY 169 HA2 0.07 0.14 0.71 -0.51 4.01 4.42 2ciqA1 GLY 169 HA3 0.05 -0.08 0.34 -0.51 4.01 3.80 2ciqA1 THR 170 H 0.16 0.40 -0.34 -0.55 8.28 7.95 2ciqA1 THR 170 HA 0.09 0.20 0.96 -0.75 4.39 4.89 2ciqA1 THR 170 HB 0.15 0.08 0.08 -0.04 4.32 4.59 2ciqA1 THR 170 HG23 0.11 -0.00 -0.12 -0.04 1.22 1.16 2ciqA1 MET 171 H 0.10 0.49 0.39 -0.55 8.47 8.89 2ciqA1 MET 171 HA 0.14 0.38 0.84 -0.75 4.52 5.12 2ciqA1 MET 171 HB2 0.01 -0.04 0.05 -0.04 2.15 2.13 2ciqA1 MET 171 HB3 0.03 0.02 -0.07 -0.04 2.03 1.98 2ciqA1 MET 171 HG2 0.04 0.01 -0.00 -0.04 2.63 2.63 2ciqA1 MET 171 HG3 0.02 -0.05 -0.20 -0.04 2.56 2.30 2ciqA1 MET 171 HE3 0.01 -0.02 -0.11 -0.04 2.10 1.94 2ciqA1 VAL 172 H 0.03 0.46 0.34 -0.55 8.24 8.52 2ciqA1 VAL 172 HA 0.04 0.35 1.13 -0.75 4.13 4.90 2ciqA1 VAL 172 HB 0.06 -0.11 0.15 -0.04 2.12 2.18 2ciqA1 VAL 172 HG13 -0.02 0.01 -0.15 -0.04 0.97 0.78 2ciqA1 VAL 172 HG23 0.26 0.01 -0.19 -0.04 0.95 0.98 2ciqA1 SER 173 H -0.01 0.66 0.38 -0.55 8.46 8.94 2ciqA1 SER 173 HA -0.03 0.15 1.19 -0.75 4.49 5.05 2ciqA1 SER 173 HB2 -0.01 0.02 0.16 -0.04 3.95 4.07 2ciqA1 SER 173 HB3 -0.00 -0.01 -0.04 -0.04 3.93 3.84 2ciqA1 ASN 174 H -0.03 0.20 0.27 -0.55 8.53 8.43 2ciqA1 ASN 174 HA -0.03 0.02 0.39 -0.75 4.76 4.39 2ciqA1 ASN 174 HB2 -0.02 -0.10 -0.09 -0.04 2.88 2.62 2ciqA1 ASN 174 HB3 -0.04 0.19 0.39 -0.04 2.79 3.30 2ciqA1 ASN 174 HD21 -0.01 -0.08 0.14 -0.04 7.03 7.04 2ciqA1 ASN 174 HD22 -0.01 0.47 0.20 -0.04 7.74 8.36 2ciqA1 LEU 175 H -0.09 0.04 -0.12 -0.55 8.37 7.65 2ciqA1 LEU 175 HA -0.14 0.32 0.91 -0.75 4.35 4.69 2ciqA1 LEU 175 HB2 -0.33 -0.03 -0.09 -0.04 1.64 1.15 2ciqA1 LEU 175 HB3 -0.74 -0.03 0.07 -0.04 1.64 0.90 2ciqA1 LEU 175 HG -0.23 0.01 -0.42 -0.04 1.64 0.95 2ciqA1 LEU 175 HD13 -0.64 -0.01 -0.14 -0.04 0.93 0.10 2ciqA1 LEU 175 HD23 -0.33 0.04 -0.09 -0.04 0.89 0.47 2ciqA1 ALA 176 H -0.03 -0.04 -0.04 -0.55 8.40 7.74 2ciqA1 ALA 176 HA 0.02 0.18 0.35 -0.75 4.34 4.14 2ciqA1 ALA 176 HB3 0.00 0.01 0.06 -0.04 1.41 1.44 2ciqA1 GLY 177 H 0.02 0.76 0.34 -0.55 8.43 9.01 2ciqA1 GLY 177 HA2 0.01 -0.05 0.28 -0.51 4.01 3.73 2ciqA1 GLY 177 HA3 0.01 0.04 0.39 -0.51 4.01 3.93 2ciqA1 MET 178 H 0.08 0.42 -0.22 -0.55 8.47 8.20 2ciqA1 MET 178 HA 0.04 0.11 0.75 -0.75 4.52 4.67 2ciqA1 MET 178 HB2 0.27 -0.03 0.07 -0.04 2.15 2.43 2ciqA1 MET 178 HB3 0.13 0.08 0.13 -0.04 2.03 2.33 2ciqA1 MET 178 HG2 0.01 0.08 -0.27 -0.04 2.63 2.41 2ciqA1 MET 178 HG3 -0.01 -0.03 0.00 -0.04 2.56 2.48 2ciqA1 MET 178 HE3 0.00 0.02 0.04 -0.04 2.10 2.12 2ciqA1 LYS 179 H 0.01 0.17 0.22 -0.55 8.42 8.27 2ciqA1 LYS 179 HA -0.06 0.08 0.66 -0.75 4.32 4.25 2ciqA1 LYS 179 HB2 -0.03 0.02 0.10 -0.04 1.87 1.92 2ciqA1 LYS 179 HB3 -0.05 -0.04 0.07 -0.04 1.79 1.72 2ciqA1 LYS 179 HG2 -0.08 0.07 -0.12 -0.04 1.46 1.29 2ciqA1 LYS 179 HG3 -0.05 -0.04 -0.10 -0.04 1.46 1.24 2ciqA1 LYS 179 HD2 -0.02 -0.01 -0.07 -0.04 1.69 1.55 2ciqA1 LYS 179 HD3 -0.03 0.00 -0.04 -0.04 1.68 1.57 2ciqA1 LYS 179 HE2 -0.06 -0.03 -0.09 -0.04 2.99 2.77 2ciqA1 LYS 179 HE3 -0.04 0.02 -0.16 -0.04 2.99 2.77 2ciqA1 LEU 180 H -0.27 0.65 0.41 -0.55 8.37 8.61 2ciqA1 LEU 180 HA -0.26 0.30 0.85 -0.75 4.35 4.48 2ciqA1 LEU 180 HB2 -0.66 -0.09 -0.18 -0.04 1.64 0.68 2ciqA1 LEU 180 HB3 -1.07 0.04 -0.16 -0.04 1.64 0.41 2ciqA1 LEU 180 HG -0.70 0.18 0.03 -0.04 1.64 1.10 2ciqA1 LEU 180 HD13 -0.91 -0.04 -0.36 -0.04 0.93 -0.41 2ciqA1 LEU 180 HD23 -0.56 -0.01 -0.10 -0.04 0.89 0.18 2ciqA1 TYR 181 H -0.09 0.66 0.29 -0.55 8.29 8.60 2ciqA1 TYR 181 HA -0.20 0.17 0.84 -0.75 4.56 4.62 2ciqA1 TYR 181 HB2 -0.09 0.03 0.05 -0.04 3.06 3.00 2ciqA1 TYR 181 HB3 -0.09 -0.01 0.14 -0.04 2.98 2.98 2ciqA1 TYR 181 HD2 -0.04 -0.04 -0.22 -0.04 7.15 6.82 2ciqA1 TYR 181 HE2 -0.00 0.03 -0.25 -0.04 6.85 6.59 2ciqA1 ASP 182 H -0.59 0.75 0.19 -0.55 8.40 8.21 2ciqA1 ASP 182 HA -0.27 0.10 0.84 -0.75 4.63 4.54 2ciqA1 ASP 182 HB2 -0.25 0.07 0.06 -0.04 2.71 2.55 2ciqA1 ASP 182 HB3 -0.11 0.04 0.26 -0.04 2.70 2.84 2ciqA1 GLN 183 H -0.15 0.70 0.44 -0.55 8.47 8.91 2ciqA1 GLN 183 HA -0.21 0.08 0.32 -0.75 4.36 3.79 2ciqA1 GLN 183 HB2 0.04 0.07 0.09 -0.04 2.15 2.31 2ciqA1 GLN 183 HB3 0.07 0.00 0.06 -0.04 2.02 2.11 2ciqA1 GLN 183 HG2 0.25 -0.03 -0.11 -0.04 2.40 2.46 2ciqA1 GLN 183 HG3 0.10 0.05 -0.10 -0.04 2.39 2.40 2ciqA1 GLN 183 HE21 0.21 -0.02 -0.13 -0.04 6.97 7.00 2ciqA1 GLN 183 HE22 0.18 -0.01 -0.18 -0.04 7.69 7.64 2ciqA1 LEU 184 H -0.08 -0.03 -0.27 -0.55 8.37 7.44 2ciqA1 LEU 184 HA -0.00 0.20 0.56 -0.75 4.35 4.35 2ciqA1 LEU 184 HB2 -0.02 -0.08 0.06 -0.04 1.64 1.56 2ciqA1 LEU 184 HB3 -0.01 0.06 -0.04 -0.04 1.64 1.60 2ciqA1 LEU 184 HG 0.05 -0.07 -0.04 -0.04 1.64 1.53 2ciqA1 LEU 184 HD13 0.02 0.01 -0.22 -0.04 0.93 0.70 2ciqA1 LEU 184 HD23 0.07 0.03 -0.15 -0.04 0.89 0.79 2ciqA1 LEU 185 H -0.07 -0.06 -0.05 -0.55 8.37 7.64 2ciqA1 LEU 185 HA -0.02 0.18 0.63 -0.75 4.35 4.38 2ciqA1 LEU 185 HB2 0.00 -0.05 0.05 -0.04 1.64 1.61 2ciqA1 LEU 185 HB3 -0.01 0.05 0.01 -0.04 1.64 1.66 2ciqA1 LEU 185 HG -0.01 -0.09 -0.03 -0.04 1.64 1.47 2ciqA1 LEU 185 HD13 -0.01 0.01 -0.03 -0.04 0.93 0.86 2ciqA1 LEU 185 HD23 -0.03 0.03 -0.05 -0.04 0.89 0.79 2ciqA1 LYS 186 H -0.17 0.23 -0.20 -0.55 8.42 7.72 2ciqA1 LYS 186 HA -0.14 0.04 0.26 -0.75 4.32 3.73 2ciqA1 LYS 186 HB2 0.02 0.19 0.03 -0.04 1.87 2.06 2ciqA1 LYS 186 HB3 0.10 -0.06 0.16 -0.04 1.79 1.94 2ciqA1 LYS 186 HG2 0.08 -0.01 -0.06 -0.04 1.46 1.43 2ciqA1 LYS 186 HG3 -0.00 0.03 -0.43 -0.04 1.46 1.02 2ciqA1 LYS 186 HD2 0.02 0.02 -0.13 -0.04 1.69 1.56 2ciqA1 LYS 186 HD3 0.04 -0.05 -0.03 -0.04 1.68 1.60 2ciqA1 LYS 186 HE2 0.02 0.06 -0.04 -0.04 2.99 2.99 2ciqA1 LYS 186 HE3 0.02 -0.05 -0.03 -0.04 2.99 2.90 2ciqA1 GLU 187 H -0.24 0.22 0.10 -0.55 8.60 8.13 2ciqA1 GLU 187 HA 0.12 0.13 0.64 -0.75 4.29 4.43 2ciqA1 GLU 187 HB2 0.10 0.05 0.05 -0.04 2.09 2.25 2ciqA1 GLU 187 HB3 0.05 0.17 -0.17 -0.04 1.99 2.00 2ciqA1 GLU 187 HG2 0.05 -0.13 -0.25 -0.04 2.34 1.97 2ciqA1 GLU 187 HG3 0.26 -0.04 -0.24 -0.04 2.34 2.28 2ciqA1 SER 188 H 0.12 0.19 0.19 -0.55 8.46 8.41 2ciqA1 SER 188 HA -0.10 0.22 1.11 -0.75 4.49 4.95 2ciqA1 SER 188 HB2 0.06 -0.02 0.11 -0.04 3.95 4.06 2ciqA1 SER 188 HB3 0.00 0.07 0.10 -0.04 3.93 4.07 2ciqA1 TYR 189 H -0.36 0.58 0.37 -0.55 8.29 8.33 2ciqA1 TYR 189 HA -0.03 0.07 0.44 -0.75 4.56 4.28 2ciqA1 TYR 189 HB2 -0.05 0.03 0.11 -0.04 3.06 3.11 2ciqA1 TYR 189 HB3 -0.04 0.12 0.03 -0.04 2.98 3.05 2ciqA1 TYR 189 HD2 -0.07 0.13 -0.49 -0.04 7.15 6.67 2ciqA1 TYR 189 HE2 -0.09 -0.04 -0.10 -0.04 6.85 6.58 2ciqA1 VAL 190 H 0.11 0.14 0.13 -0.55 8.24 8.07 2ciqA1 VAL 190 HA -0.01 0.19 0.72 -0.75 4.13 4.28 2ciqA1 VAL 190 HB 0.03 -0.05 0.06 -0.04 2.12 2.11 2ciqA1 VAL 190 HG13 0.01 0.02 -0.39 -0.04 0.97 0.57 2ciqA1 VAL 190 HG23 0.01 -0.00 -0.08 -0.04 0.95 0.83 2ciqA1 ASP 191 H 0.04 0.74 0.20 -0.55 8.40 8.83 2ciqA1 ASP 191 HA 0.08 0.02 0.70 -0.75 4.63 4.68 2ciqA1 ASP 191 HB2 0.14 -0.00 0.08 -0.04 2.71 2.88 2ciqA1 ASP 191 HB3 0.22 0.12 0.23 -0.04 2.70 3.23 2ciqA1 LYS 192 H -0.26 0.18 0.16 -0.55 8.42 7.95 2ciqA1 LYS 192 HA -0.07 0.13 0.48 -0.75 4.32 4.11 2ciqA1 LYS 192 HB2 -0.28 -0.01 0.08 -0.04 1.87 1.61 2ciqA1 LYS 192 HB3 -0.10 0.01 0.09 -0.04 1.79 1.74 2ciqA1 LYS 192 HG2 -0.05 0.00 -0.14 -0.04 1.46 1.23 2ciqA1 LYS 192 HG3 -0.08 0.13 -0.04 -0.04 1.46 1.44 2ciqA1 LYS 192 HD2 -0.07 -0.01 0.01 -0.04 1.69 1.58 2ciqA1 LYS 192 HD3 -0.04 0.00 -0.00 -0.04 1.68 1.60 2ciqA1 LYS 192 HE2 -0.02 -0.01 -0.00 -0.04 2.99 2.91 2ciqA1 LYS 192 HE3 -0.04 0.03 0.02 -0.04 2.99 2.97 2ciqA1 HIS 193 H -0.27 -0.01 -0.17 -0.55 8.41 7.41 2ciqA1 HIS 193 HA -0.00 0.15 0.51 -0.75 4.63 4.53 2ciqA1 HIS 193 HB2 -0.00 0.04 0.05 -0.04 3.26 3.30 2ciqA1 HIS 193 HB3 -0.02 0.05 0.13 -0.04 3.20 3.32 2ciqA1 HIS 193 HD2 -0.00 0.01 0.04 -0.04 6.97 6.97 2ciqA1 HIS 193 HE1 -0.03 0.02 -0.02 -0.04 7.75 7.68 2ciqA1 PRO 194 HA 0.02 0.08 0.42 -0.51 4.44 4.46 2ciqA1 PRO 194 HB2 0.01 0.01 -0.01 -0.04 2.28 2.25 2ciqA1 PRO 194 HB3 0.02 0.04 0.12 -0.04 2.02 2.16 2ciqA1 PRO 194 HG2 0.02 0.02 0.06 -0.04 2.03 2.09 2ciqA1 PRO 194 HG3 0.02 0.05 0.08 -0.04 2.03 2.15 2ciqA1 PRO 194 HD2 0.09 0.09 0.23 -0.04 3.68 4.05 2ciqA1 PRO 194 HD3 0.09 0.17 0.24 -0.04 3.65 4.11 2ciqA1 VAL 195 H 0.03 0.21 -0.09 -0.55 8.24 7.84 2ciqA1 VAL 195 HA -0.01 0.14 0.66 -0.75 4.13 4.16 2ciqA1 VAL 195 HB -0.02 0.05 -0.02 -0.04 2.12 2.09 2ciqA1 VAL 195 HG13 -0.00 -0.02 -0.17 -0.04 0.97 0.73 2ciqA1 VAL 195 HG23 -0.02 -0.02 -0.20 -0.04 0.95 0.66 2ciqA1 VAL 196 H -0.05 0.69 0.32 -0.55 8.24 8.65 2ciqA1 VAL 196 HA -0.12 0.10 0.86 -0.75 4.13 4.22 2ciqA1 VAL 196 HB -0.09 -0.07 0.19 -0.04 2.12 2.11 2ciqA1 VAL 196 HG13 -0.42 0.01 -0.09 -0.04 0.97 0.43 2ciqA1 VAL 196 HG23 0.00 0.01 -0.07 -0.04 0.95 0.85 2ciqA1 THR 197 H -0.31 0.15 0.18 -0.55 8.28 7.76 2ciqA1 THR 197 HA -0.28 0.37 0.86 -0.75 4.39 4.58 2ciqA1 THR 197 HB -0.06 0.07 0.14 -0.04 4.32 4.42 2ciqA1 THR 197 HG23 -0.07 0.00 -0.19 -0.04 1.22 0.93 2ciqA1 PHE 198 H 0.09 0.36 0.18 -0.55 8.34 8.42 2ciqA1 PHE 198 HA -0.11 0.10 0.98 -0.75 4.62 4.83 2ciqA1 PHE 198 HB2 0.18 0.17 -0.00 -0.04 3.15 3.46 2ciqA1 PHE 198 HB3 0.14 -0.06 -0.08 -0.04 3.06 3.02 2ciqA1 PHE 198 HD2 0.03 0.14 -0.06 -0.04 7.28 7.35 2ciqA1 PHE 198 HE2 0.04 -0.03 -0.25 -0.04 7.38 7.11 2ciqA1 PHE 198 HZ 0.05 -0.02 -0.18 -0.04 7.32 7.12 2ciqA1 ASN 199 H -0.34 0.11 0.18 -0.55 8.53 7.94 2ciqA1 ASN 199 HA -0.07 0.12 0.46 -0.75 4.76 4.52 2ciqA1 ASN 199 HB2 -0.04 -0.02 0.19 -0.04 2.88 2.98 2ciqA1 ASN 199 HB3 -0.03 0.10 -0.09 -0.04 2.79 2.73 2ciqA1 ASN 199 HD21 -0.11 -0.00 -0.06 -0.04 7.03 6.82 2ciqA1 ASN 199 HD22 -0.07 0.01 -0.03 -0.04 7.74 7.62 2ciqA1 GLN 200 H -1.16 0.28 0.21 -0.55 8.47 7.25 2ciqA1 GLN 200 HA -1.93 0.04 0.57 -0.75 4.36 2.29 2ciqA1 GLN 200 HB2 -0.41 -0.04 0.12 -0.04 2.15 1.79 2ciqA1 GLN 200 HB3 -0.44 0.15 -0.13 -0.04 2.02 1.55 2ciqA1 GLN 200 HG2 -0.37 -0.21 -0.14 -0.04 2.40 1.64 2ciqA1 GLN 200 HG3 -0.28 0.27 -0.25 -0.04 2.39 2.09 2ciqA1 GLN 200 HE21 -0.13 0.01 -0.05 -0.04 6.97 6.76 2ciqA1 GLN 200 HE22 -0.19 -0.06 -0.11 -0.04 7.69 7.30 2ciqA1 GLU 201 H -0.39 0.07 0.12 -0.55 8.60 7.85 2ciqA1 GLU 201 HA -0.04 0.18 0.33 -0.75 4.29 3.99 2ciqA1 GLU 201 HB2 -0.01 -0.06 0.12 -0.04 2.09 2.10 2ciqA1 GLU 201 HB3 -0.06 -0.04 0.08 -0.04 1.99 1.93 2ciqA1 GLU 201 HG2 0.07 -0.00 -0.21 -0.04 2.34 2.16 2ciqA1 GLU 201 HG3 0.03 0.09 0.07 -0.04 2.34 2.49 2ciqA1 THR 202 H -0.03 0.52 0.37 -0.55 8.28 8.59 2ciqA1 THR 202 HA 0.03 0.09 0.71 -0.75 4.39 4.46 2ciqA1 THR 202 HB 0.03 0.10 -0.11 -0.04 4.32 4.29 2ciqA1 THR 202 HG23 0.24 0.01 -0.06 -0.04 1.22 1.37 2ciqA1 ASP 203 H 0.09 0.11 -0.00 -0.55 8.40 8.05 2ciqA1 ASP 203 HA 0.35 0.25 0.73 -0.75 4.63 5.20 2ciqA1 ASP 203 HB2 0.38 0.06 -0.23 -0.04 2.71 2.88 2ciqA1 ASP 203 HB3 0.14 -0.12 0.09 -0.04 2.70 2.76 2ciqA1 VAL 204 H 0.14 0.69 0.32 -0.55 8.24 8.84 2ciqA1 VAL 204 HA -0.08 0.18 1.21 -0.75 4.13 4.68 2ciqA1 VAL 204 HB -0.33 0.03 -0.03 -0.04 2.12 1.75 2ciqA1 VAL 204 HG13 -0.06 -0.05 -0.10 -0.04 0.97 0.71 2ciqA1 VAL 204 HG23 0.05 0.03 -0.00 -0.04 0.95 0.99 2ciqA1 ILE 205 H -0.12 0.63 0.29 -0.55 8.25 8.51 2ciqA1 ILE 205 HA 0.00 0.24 1.01 -0.75 4.18 4.67 2ciqA1 ILE 205 HB 0.04 -0.10 0.21 -0.04 1.89 2.00 2ciqA1 ILE 205 HG12 0.02 0.04 -0.22 -0.04 1.49 1.29 2ciqA1 ILE 205 HG13 0.12 -0.01 -0.15 -0.04 1.21 1.12 2ciqA1 ILE 205 HG23 -0.10 0.02 -0.18 -0.04 0.93 0.63 2ciqA1 ILE 205 HD13 0.16 -0.00 -0.13 -0.04 0.88 0.87 2ciqA1 TYR 206 H 0.19 0.64 0.26 -0.55 8.29 8.82 2ciqA1 TYR 206 HA -0.06 0.16 0.84 -0.75 4.56 4.73 2ciqA1 TYR 206 HB2 -0.02 0.02 0.16 -0.04 3.06 3.17 2ciqA1 TYR 206 HB3 -0.04 0.10 0.02 -0.04 2.98 3.02 2ciqA1 TYR 206 HD2 -0.02 0.09 -0.06 -0.04 7.15 7.13 2ciqA1 TYR 206 HE2 -0.00 0.01 -0.05 -0.04 6.85 6.77 2ciqA1 GLN 207 H 0.04 0.57 0.35 -0.55 8.47 8.89 2ciqA1 GLN 207 HA -0.10 0.14 0.94 -0.75 4.36 4.60 2ciqA1 GLN 207 HB2 -0.08 0.02 0.02 -0.04 2.15 2.06 2ciqA1 GLN 207 HB3 -0.19 -0.06 0.05 -0.04 2.02 1.78 2ciqA1 GLN 207 HG2 -0.13 -0.06 -0.14 -0.04 2.40 2.02 2ciqA1 GLN 207 HG3 -0.07 0.07 -0.49 -0.04 2.39 1.86 2ciqA1 GLN 207 HE21 -0.02 -0.01 -0.18 -0.04 6.97 6.72 2ciqA1 GLN 207 HE22 -0.03 0.04 -0.13 -0.04 7.69 7.53 2ciqA1 ASN 208 H -0.19 0.08 0.18 -0.55 8.53 8.06 2ciqA1 ASN 208 HA -0.10 -0.04 0.36 -0.75 4.76 4.23 2ciqA1 ASN 208 HB2 -0.04 0.18 0.13 -0.04 2.88 3.11 2ciqA1 ASN 208 HB3 -0.05 -0.03 0.20 -0.04 2.79 2.87 2ciqA1 ASN 208 HD21 -0.14 -0.00 -0.01 -0.04 7.03 6.84 2ciqA1 ASN 208 HD22 -0.13 0.02 0.06 -0.04 7.74 7.65 2ciqA1 VAL 209 H -0.05 0.68 0.07 -0.55 8.24 8.39 2ciqA1 VAL 209 HA -0.01 0.11 0.84 -0.75 4.13 4.32 2ciqA1 VAL 209 HB -0.00 0.03 -0.11 -0.04 2.12 2.00 2ciqA1 VAL 209 HG13 -0.00 0.01 -0.13 -0.04 0.97 0.81 2ciqA1 VAL 209 HG23 -0.00 -0.01 -0.24 -0.04 0.95 0.66 2ciqA1 SER 210 H -0.01 0.15 0.18 -0.55 8.46 8.23 2ciqA1 SER 210 HA -0.01 0.15 0.54 -0.75 4.49 4.41 2ciqA1 SER 210 HB2 0.01 -0.05 0.16 -0.04 3.95 4.04 2ciqA1 SER 210 HB3 -0.00 0.11 0.04 -0.04 3.93 4.05 2ciqA1 ALA 211 H 0.03 0.10 0.19 -0.55 8.40 8.17 2ciqA1 ALA 211 HA 0.03 0.33 0.62 -0.75 4.34 4.57 2ciqA1 ALA 211 HB3 0.08 -0.03 0.20 -0.04 1.41 1.62 2ciqA1 GLU 212 H 0.02 -0.06 -0.44 -0.55 8.60 7.57 2ciqA1 GLU 212 HA 0.02 0.18 0.61 -0.75 4.29 4.34 2ciqA1 GLU 212 HB2 0.01 0.02 -0.01 -0.04 2.09 2.07 2ciqA1 GLU 212 HB3 0.01 0.02 0.11 -0.04 1.99 2.10 2ciqA1 GLU 212 HG2 0.02 -0.11 0.02 -0.04 2.34 2.22 2ciqA1 GLU 212 HG3 0.01 0.03 0.01 -0.04 2.34 2.35 2ciqA1 ARG 213 H 0.01 0.41 -0.29 -0.55 8.46 8.03 2ciqA1 ARG 213 HA 0.00 0.12 0.71 -0.75 4.34 4.42 2ciqA1 ARG 213 HB2 -0.01 -0.10 0.06 -0.04 1.90 1.81 2ciqA1 ARG 213 HB3 -0.00 -0.01 0.21 -0.04 1.80 1.96 2ciqA1 ARG 213 HG2 -0.03 0.02 -0.14 -0.04 1.67 1.48 2ciqA1 ARG 213 HG3 -0.02 0.04 0.07 -0.04 1.67 1.72 2ciqA1 ARG 213 HD2 -0.02 -0.12 0.06 -0.04 3.22 3.10 2ciqA1 ARG 213 HD3 -0.05 0.19 0.09 -0.04 3.22 3.42 2ciqA1 ALA 214 H 0.01 0.16 0.14 -0.55 8.40 8.15 2ciqA1 ALA 214 HA 0.03 0.24 0.80 -0.75 4.34 4.65 2ciqA1 ALA 214 HB3 0.02 -0.03 0.02 -0.04 1.41 1.38 2ciqA1 ILE 215 H 0.02 0.56 0.36 -0.55 8.25 8.64 2ciqA1 ILE 215 HA -0.03 0.29 0.93 -0.75 4.18 4.61 2ciqA1 ILE 215 HB -0.01 -0.03 0.15 -0.04 1.89 1.96 2ciqA1 ILE 215 HG12 -0.08 0.03 -0.19 -0.04 1.49 1.21 2ciqA1 ILE 215 HG13 -0.02 0.09 -0.27 -0.04 1.21 0.97 2ciqA1 ILE 215 HG23 -0.06 -0.01 -0.17 -0.04 0.93 0.65 2ciqA1 ILE 215 HD13 -0.04 -0.02 -0.13 -0.04 0.88 0.65 2ciqA1 GLN 216 H -0.02 0.43 0.30 -0.55 8.47 8.64 2ciqA1 GLN 216 HA -0.01 0.31 1.18 -0.75 4.36 5.08 2ciqA1 GLN 216 HB2 -0.00 -0.12 0.06 -0.04 2.15 2.04 2ciqA1 GLN 216 HB3 0.00 0.03 0.03 -0.04 2.02 2.03 2ciqA1 GLN 216 HG2 -0.00 0.04 -0.21 -0.04 2.40 2.18 2ciqA1 GLN 216 HG3 0.00 -0.02 -0.06 -0.04 2.39 2.26 2ciqA1 GLN 216 HE21 0.02 -0.01 -0.10 -0.04 6.97 6.84 2ciqA1 GLN 216 HE22 0.01 0.03 -0.14 -0.04 7.69 7.55 2ciqA1 ILE 217 H -0.02 0.68 0.36 -0.55 8.25 8.72 2ciqA1 ILE 217 HA 0.01 0.23 1.08 -0.75 4.18 4.75 2ciqA1 ILE 217 HB 0.04 -0.07 0.16 -0.04 1.89 1.98 2ciqA1 ILE 217 HG12 -0.10 0.02 -0.11 -0.04 1.49 1.25 2ciqA1 ILE 217 HG13 -0.24 -0.01 -0.18 -0.04 1.21 0.74 2ciqA1 ILE 217 HG23 0.07 0.01 -0.18 -0.04 0.93 0.79 2ciqA1 ILE 217 HD13 -0.57 0.01 -0.11 -0.04 0.88 0.17 2ciqA1 VAL 218 H 0.04 0.76 0.38 -0.55 8.24 8.88 2ciqA1 VAL 218 HA 0.01 0.29 0.89 -0.75 4.13 4.56 2ciqA1 VAL 218 HB 0.03 -0.03 0.00 -0.04 2.12 2.08 2ciqA1 VAL 218 HG13 0.01 -0.02 -0.40 -0.04 0.97 0.52 2ciqA1 VAL 218 HG23 0.01 0.00 -0.29 -0.04 0.95 0.62 2ciqA1 ASP 219 H 0.00 0.76 0.30 -0.55 8.40 8.92 2ciqA1 ASP 219 HA 0.03 0.21 0.81 -0.75 4.63 4.93 2ciqA1 ASP 219 HB2 0.02 0.03 -0.09 -0.04 2.71 2.63 2ciqA1 ASP 219 HB3 -0.00 0.04 0.09 -0.04 2.70 2.79 2ciqA1 LYS 220 H 0.02 0.27 0.17 -0.55 8.42 8.32 2ciqA1 LYS 220 HA 0.01 0.04 0.37 -0.75 4.32 3.98 2ciqA1 LYS 220 HB2 -0.00 0.11 0.15 -0.04 1.87 2.09 2ciqA1 LYS 220 HB3 0.00 0.01 0.20 -0.04 1.79 1.96 2ciqA1 LYS 220 HG2 0.01 0.02 0.07 -0.04 1.46 1.51 2ciqA1 LYS 220 HG3 0.00 -0.05 -0.16 -0.04 1.46 1.21 2ciqA1 LYS 220 HD2 -0.00 0.03 0.01 -0.04 1.69 1.68 2ciqA1 LYS 220 HD3 -0.00 -0.00 0.02 -0.04 1.68 1.66 2ciqA1 LYS 220 HE2 -0.00 -0.00 -0.04 -0.04 2.99 2.91 2ciqA1 LYS 220 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.95 2ciqA1 GLY 221 H 0.01 0.07 -0.27 -0.55 8.43 7.69 2ciqA1 GLY 221 HA2 0.00 -0.02 0.21 -0.51 4.01 3.70 2ciqA1 GLY 221 HA3 0.00 0.08 0.31 -0.51 4.01 3.90 2ciqA1 VAL 222 H -0.00 0.52 -0.61 -0.55 8.24 7.60 2ciqA1 VAL 222 HA -0.01 0.11 0.75 -0.75 4.13 4.23 2ciqA1 VAL 222 HB -0.02 0.07 0.09 -0.04 2.12 2.22 2ciqA1 VAL 222 HG13 -0.03 0.00 -0.18 -0.04 0.97 0.73 2ciqA1 VAL 222 HG23 -0.01 0.06 -0.01 -0.04 0.95 0.94 2ciqA1 GLN 223 H -0.01 0.17 0.11 -0.55 8.47 8.20 2ciqA1 GLN 223 HA -0.01 0.13 0.70 -0.75 4.36 4.42 2ciqA1 GLN 223 HB2 0.00 0.00 0.17 -0.04 2.15 2.28 2ciqA1 GLN 223 HB3 0.01 0.03 0.01 -0.04 2.02 2.02 2ciqA1 GLN 223 HG2 0.00 -0.01 -0.07 -0.04 2.40 2.28 2ciqA1 GLN 223 HG3 0.00 0.01 0.04 -0.04 2.39 2.40 2ciqA1 GLN 223 HE21 0.01 0.01 -0.04 -0.04 6.97 6.91 2ciqA1 GLN 223 HE22 0.00 -0.02 -0.06 -0.04 7.69 7.57 2ciqA1 ILE 224 H -0.04 0.52 0.43 -0.55 8.25 8.61 2ciqA1 ILE 224 HA -0.13 0.14 0.79 -0.75 4.18 4.22 2ciqA1 ILE 224 HB -0.26 0.03 0.12 -0.04 1.89 1.74 2ciqA1 ILE 224 HG12 -0.03 0.01 -0.02 -0.04 1.49 1.41 2ciqA1 ILE 224 HG13 -0.10 0.05 -0.12 -0.04 1.21 1.00 2ciqA1 ILE 224 HG23 -0.06 0.02 -0.06 -0.04 0.93 0.79 2ciqA1 ILE 224 HD13 0.00 -0.00 -0.05 -0.04 0.88 0.79 2ciqA1 HIS 225 H 0.00 0.30 0.22 -0.55 8.41 8.39 2ciqA1 HIS 225 HA 0.08 0.31 0.82 -0.75 4.63 5.08 2ciqA1 HIS 225 HB2 -0.22 -0.14 0.06 -0.04 3.26 2.92 2ciqA1 HIS 225 HB3 -0.16 0.04 0.03 -0.04 3.20 3.06 2ciqA1 HIS 225 HD2 0.03 -0.13 -0.17 -0.04 6.97 6.66 2ciqA1 HIS 225 HE1 0.11 -0.05 0.18 -0.04 7.75 7.94 2ciqA1 THR 226 H 0.22 0.72 0.29 -0.55 8.28 8.96 2ciqA1 THR 226 HA 0.04 0.30 0.97 -0.75 4.39 4.94 2ciqA1 THR 226 HB 0.12 -0.11 -0.06 -0.04 4.32 4.23 2ciqA1 THR 226 HG23 0.06 0.01 -0.16 -0.04 1.22 1.09 2ciqA1 LEU 227 H 0.04 0.62 0.34 -0.55 8.37 8.82 2ciqA1 LEU 227 HA 0.18 0.27 1.16 -0.75 4.35 5.21 2ciqA1 LEU 227 HB2 0.24 0.02 0.04 -0.04 1.64 1.90 2ciqA1 LEU 227 HB3 0.04 -0.03 0.17 -0.04 1.64 1.78 2ciqA1 LEU 227 HG 0.11 -0.03 -0.36 -0.04 1.64 1.32 2ciqA1 LEU 227 HD13 0.21 0.02 0.07 -0.04 0.93 1.19 2ciqA1 LEU 227 HD23 0.17 0.01 -0.10 -0.04 0.89 0.93 2ciqA1 LYS 228 H 0.12 0.71 0.41 -0.55 8.42 9.11 2ciqA1 LYS 228 HA 0.07 0.22 0.89 -0.75 4.32 4.74 2ciqA1 LYS 228 HB2 0.10 -0.03 0.07 -0.04 1.87 1.97 2ciqA1 LYS 228 HB3 0.09 0.05 0.08 -0.04 1.79 1.96 2ciqA1 LYS 228 HG2 0.05 0.06 -0.02 -0.04 1.46 1.51 2ciqA1 LYS 228 HG3 0.06 -0.08 -0.29 -0.04 1.46 1.11 2ciqA1 LYS 228 HD2 0.04 -0.03 -0.09 -0.04 1.69 1.57 2ciqA1 LYS 228 HD3 0.05 0.04 -0.04 -0.04 1.68 1.69 2ciqA1 LYS 228 HE2 0.03 0.02 -0.05 -0.04 2.99 2.95 2ciqA1 LYS 228 HE3 0.04 -0.04 -0.10 -0.04 2.99 2.85 2ciqA1 ARG 229 H 0.05 0.33 0.21 -0.55 8.46 8.49 2ciqA1 ARG 229 HA 0.03 0.14 0.77 -0.75 4.34 4.53 2ciqA1 ARG 229 HB2 0.08 0.12 0.27 -0.04 1.90 2.33 2ciqA1 ARG 229 HB3 0.08 -0.01 -0.26 -0.04 1.80 1.57 2ciqA1 ARG 229 HG2 -0.02 -0.25 -0.43 -0.04 1.67 0.93 2ciqA1 ARG 229 HG3 0.06 0.11 -0.01 -0.04 1.67 1.79 2ciqA1 ARG 229 HD2 0.02 -0.07 -0.22 -0.04 3.22 2.90 2ciqA1 ARG 229 HD3 0.01 0.20 -0.24 -0.04 3.22 3.16 2ciqA1 TYR 230 H -0.35 0.68 0.35 -0.55 8.29 8.41 2ciqA1 TYR 230 HA -0.24 0.09 0.79 -0.75 4.56 4.44 2ciqA1 TYR 230 HB2 -0.65 0.06 0.06 -0.04 3.06 2.49 2ciqA1 TYR 230 HB3 -1.60 -0.04 0.13 -0.04 2.98 1.42 2ciqA1 TYR 230 HD2 -0.21 -0.06 0.01 -0.04 7.15 6.85 2ciqA1 TYR 230 HE2 -0.12 0.01 -0.04 -0.04 6.85 6.66 2ciqA1 ASN 231 H -0.39 0.11 0.11 -0.55 8.53 7.81 2ciqA1 ASN 231 HA -0.32 -0.01 0.34 -0.75 4.76 4.02 2ciqA1 ASN 231 HB2 -2.04 -0.08 -0.14 -0.04 2.88 0.58 2ciqA1 ASN 231 HB3 -0.74 0.14 0.29 -0.04 2.79 2.44 2ciqA1 ASN 231 HD21 -0.20 -0.10 0.13 -0.04 7.03 6.82 2ciqA1 ASN 231 HD22 -0.83 0.61 0.28 -0.04 7.74 7.76 2ciqA1 LEU 232 H -0.06 0.10 -0.36 -0.55 8.37 7.51 2ciqA1 LEU 232 HA 0.24 0.15 0.66 -0.75 4.35 4.64 2ciqA1 LEU 232 HB2 0.13 -0.02 0.01 -0.04 1.64 1.72 2ciqA1 LEU 232 HB3 0.21 -0.03 -0.06 -0.04 1.64 1.73 2ciqA1 LEU 232 HG 0.15 0.07 -0.48 -0.04 1.64 1.34 2ciqA1 LEU 232 HD13 0.50 0.02 -0.26 -0.04 0.93 1.15 2ciqA1 LEU 232 HD23 0.62 0.01 -0.10 -0.04 0.89 1.38 2ciqA1 PRO 233 HA -0.03 0.42 0.41 -0.51 4.44 4.73 2ciqA1 PRO 233 HB2 -0.20 -0.15 0.12 -0.04 2.28 2.01 2ciqA1 PRO 233 HB3 -0.07 0.02 0.08 -0.04 2.02 2.01 2ciqA1 PRO 233 HG2 -0.23 -0.07 0.13 -0.04 2.03 1.83 2ciqA1 PRO 233 HG3 -0.18 0.04 0.08 -0.04 2.03 1.92 2ciqA1 PRO 233 HD2 0.06 0.15 0.30 -0.04 3.68 4.16 2ciqA1 PRO 233 HD3 0.14 0.14 -0.07 -0.04 3.65 3.81 2ciqA1 ASP 234 H -0.01 0.58 -0.01 -0.55 8.40 8.41 2ciqA1 ASP 234 HA -0.05 0.30 1.09 -0.75 4.63 5.22 2ciqA1 ASP 234 HB2 -0.08 -0.05 -0.07 -0.04 2.71 2.48 2ciqA1 ASP 234 HB3 -0.09 0.08 0.01 -0.04 2.70 2.66 2ciqA1 THR 235 H 0.05 0.56 0.19 -0.55 8.28 8.53 2ciqA1 THR 235 HA 0.04 0.30 0.70 -0.75 4.39 4.68 2ciqA1 THR 235 HB 0.09 -0.10 0.04 -0.04 4.32 4.31 2ciqA1 THR 235 HG23 0.07 0.01 -0.28 -0.04 1.22 0.98 2ciqA1 VAL 236 H -0.02 0.65 0.19 -0.55 8.24 8.52 2ciqA1 VAL 236 HA 0.06 0.27 1.01 -0.75 4.13 4.72 2ciqA1 VAL 236 HB -0.06 0.01 0.08 -0.04 2.12 2.10 2ciqA1 VAL 236 HG13 0.13 -0.01 -0.23 -0.04 0.97 0.82 2ciqA1 VAL 236 HG23 -0.38 -0.01 -0.10 -0.04 0.95 0.41 2ciqA1 VAL 237 H 0.19 0.60 0.34 -0.55 8.24 8.81 2ciqA1 VAL 237 HA 0.20 0.43 1.09 -0.75 4.13 5.09 2ciqA1 VAL 237 HB 0.31 -0.12 0.12 -0.04 2.12 2.39 2ciqA1 VAL 237 HG13 0.32 -0.00 -0.15 -0.04 0.97 1.10 2ciqA1 VAL 237 HG23 0.20 0.01 -0.16 -0.04 0.95 0.95 2ciqA1 TRP 238 H 0.25 0.67 0.24 -0.55 7.97 8.59 2ciqA1 TRP 238 HA 0.07 0.30 0.96 -0.75 4.62 5.20 2ciqA1 TRP 238 HB2 0.03 -0.05 -0.21 -0.04 3.23 2.97 2ciqA1 TRP 238 HB3 -0.05 0.01 -0.01 -0.04 3.23 3.15 2ciqA1 TRP 238 HD1 0.05 0.05 0.11 -0.04 7.22 7.39 2ciqA1 TRP 238 HE1 0.04 -0.03 -0.14 -0.04 10.20 10.03 2ciqA1 TRP 238 HE3 -0.09 0.01 -0.13 -0.04 7.59 7.34 2ciqA1 TRP 238 HZ2 0.05 -0.01 -0.12 -0.04 7.44 7.33 2ciqA1 TRP 238 HZ3 0.14 0.05 -0.13 -0.04 7.13 7.14 2ciqA1 TRP 238 HH2 0.25 0.02 -0.12 -0.04 7.19 7.30 2ciqA1 ASN 239 H -0.24 0.49 0.31 -0.55 8.53 8.54 2ciqA1 ASN 239 HA -0.83 0.19 0.39 -0.75 4.76 3.76 2ciqA1 ASN 239 HB2 -0.25 0.10 0.09 -0.04 2.88 2.78 2ciqA1 ASN 239 HB3 -0.01 -0.06 0.12 -0.04 2.79 2.79 2ciqA1 ASN 239 HD21 -0.11 0.44 0.22 -0.04 7.03 7.55 2ciqA1 ASN 239 HD22 -0.23 0.16 0.22 -0.04 7.74 7.85 2ciqA1 PRO 240 HA -0.25 0.10 0.36 -0.51 4.44 4.14 2ciqA1 PRO 240 HB2 -0.32 -0.03 -0.15 -0.04 2.28 1.74 2ciqA1 PRO 240 HB3 -0.14 0.07 -0.04 -0.04 2.02 1.87 2ciqA1 PRO 240 HG2 -0.49 0.02 0.02 -0.04 2.03 1.54 2ciqA1 PRO 240 HG3 -0.60 0.10 -0.05 -0.04 2.03 1.45 2ciqA1 PRO 240 HD2 -0.62 0.16 0.15 -0.04 3.68 3.34 2ciqA1 PRO 240 HD3 -2.00 0.18 0.01 -0.04 3.65 1.80 2ciqA1 TRP 241 H -0.15 0.13 -0.28 -0.55 7.97 7.13 2ciqA1 TRP 241 HA -0.95 0.09 0.15 -0.75 4.62 3.16 2ciqA1 TRP 241 HB2 -0.24 0.06 -0.37 -0.04 3.23 2.64 2ciqA1 TRP 241 HB3 -0.30 -0.06 0.22 -0.04 3.23 3.06 2ciqA1 TRP 241 HD1 -0.19 -0.05 0.11 -0.04 7.22 7.05 2ciqA1 TRP 241 HE1 -0.03 0.09 -0.04 -0.04 10.20 10.18 2ciqA1 TRP 241 HE3 -0.10 -0.00 -0.24 -0.04 7.59 7.20 2ciqA1 TRP 241 HZ2 0.08 0.08 -0.15 -0.04 7.44 7.41 2ciqA1 TRP 241 HZ3 0.06 0.08 -0.19 -0.04 7.13 7.04 2ciqA1 TRP 241 HH2 0.13 0.13 -0.32 -0.04 7.19 7.09 2ciqA1 ILE 242 H -0.26 0.12 0.14 -0.55 8.25 7.70 2ciqA1 ILE 242 HA -0.56 0.15 0.20 -0.75 4.18 3.22 2ciqA1 ILE 242 HB -0.04 -0.04 0.18 -0.04 1.89 1.94 2ciqA1 ILE 242 HG12 -0.23 0.05 0.01 -0.04 1.49 1.28 2ciqA1 ILE 242 HG13 -1.00 -0.10 0.04 -0.04 1.21 0.11 2ciqA1 ILE 242 HG23 -0.05 0.02 -0.11 -0.04 0.93 0.76 2ciqA1 ILE 242 HD13 0.03 0.02 0.02 -0.04 0.88 0.91 2ciqA1 GLU 243 H -0.03 0.07 0.06 -0.55 8.60 8.16 2ciqA1 GLU 243 HA -0.03 0.11 0.31 -0.75 4.29 3.92 2ciqA1 GLU 243 HB2 0.00 -0.01 0.12 -0.04 2.09 2.16 2ciqA1 GLU 243 HB3 -0.00 0.07 0.02 -0.04 1.99 2.04 2ciqA1 GLU 243 HG2 0.01 -0.12 0.11 -0.04 2.34 2.30 2ciqA1 GLU 243 HG3 0.02 0.05 0.06 -0.04 2.34 2.42 2ciqA1 LYS 244 H -0.04 0.16 -0.12 -0.55 8.42 7.87 2ciqA1 LYS 244 HA 0.00 0.07 0.40 -0.75 4.32 4.04 2ciqA1 LYS 244 HB2 -0.03 0.20 0.09 -0.04 1.87 2.09 2ciqA1 LYS 244 HB3 0.09 0.00 -0.03 -0.04 1.79 1.82 2ciqA1 LYS 244 HG2 0.04 -0.08 0.06 -0.04 1.46 1.44 2ciqA1 LYS 244 HG3 0.13 0.01 0.03 -0.04 1.46 1.59 2ciqA1 LYS 244 HD2 0.09 0.02 -0.02 -0.04 1.69 1.75 2ciqA1 LYS 244 HD3 0.05 0.01 0.02 -0.04 1.68 1.72 2ciqA1 LYS 244 HE2 0.03 0.04 -0.04 -0.04 2.99 2.98 2ciqA1 LYS 244 HE3 0.03 -0.05 -0.09 -0.04 2.99 2.83 2ciqA1 SER 245 H -0.24 0.32 -0.42 -0.55 8.46 7.57 2ciqA1 SER 245 HA -0.65 -0.01 0.36 -0.75 4.49 3.44 2ciqA1 SER 245 HB2 -0.24 0.18 0.13 -0.04 3.95 3.98 2ciqA1 SER 245 HB3 -0.31 -0.03 -0.03 -0.04 3.93 3.52 2ciqA1 GLN 246 H -0.09 0.38 -0.14 -0.55 8.47 8.08 2ciqA1 GLN 246 HA 0.03 -0.00 0.43 -0.75 4.36 4.07 2ciqA1 GLN 246 HB2 -0.01 0.01 0.15 -0.04 2.15 2.25 2ciqA1 GLN 246 HB3 -0.01 0.11 0.12 -0.04 2.02 2.21 2ciqA1 GLN 246 HG2 0.01 -0.06 -0.00 -0.04 2.40 2.30 2ciqA1 GLN 246 HG3 0.02 0.03 -0.10 -0.04 2.39 2.30 2ciqA1 GLN 246 HE21 0.04 -0.05 0.03 -0.04 6.97 6.95 2ciqA1 GLN 246 HE22 0.04 0.03 0.03 -0.04 7.69 7.74 2ciqA1 GLY 247 H -0.01 0.31 -0.31 -0.55 8.43 7.87 2ciqA1 GLY 247 HA2 0.03 -0.00 0.32 -0.51 4.01 3.85 2ciqA1 GLY 247 HA3 0.02 -0.04 0.26 -0.51 4.01 3.75 2ciqA1 MET 248 H 0.03 0.35 -0.31 -0.55 8.47 7.99 2ciqA1 MET 248 HA 0.11 0.01 0.65 -0.75 4.52 4.53 2ciqA1 MET 248 HB2 0.11 0.12 0.17 -0.04 2.15 2.51 2ciqA1 MET 248 HB3 0.28 -0.13 -0.02 -0.04 2.03 2.12 2ciqA1 MET 248 HG2 0.16 -0.02 -0.04 -0.04 2.63 2.69 2ciqA1 MET 248 HG3 0.10 0.15 -0.04 -0.04 2.56 2.72 2ciqA1 MET 248 HE3 -0.17 -0.01 -0.20 -0.04 2.10 1.67 2ciqA1 ALA 249 H 0.09 0.15 0.18 -0.55 8.40 8.28 2ciqA1 ALA 249 HA 0.09 0.15 0.18 -0.75 4.34 4.00 2ciqA1 ALA 249 HB3 0.06 -0.00 0.08 -0.04 1.41 1.51 2ciqA1 ASP 250 H 0.14 0.03 -0.26 -0.55 8.40 7.76 2ciqA1 ASP 250 HA 0.07 0.24 0.68 -0.75 4.63 4.87 2ciqA1 ASP 250 HB2 0.03 0.11 0.09 -0.04 2.71 2.90 2ciqA1 ASP 250 HB3 0.05 -0.01 -0.01 -0.04 2.70 2.69 2ciqA1 PHE 251 H 0.30 0.52 -0.48 -0.55 8.34 8.14 2ciqA1 PHE 251 HA 0.25 0.02 0.76 -0.75 4.62 4.89 2ciqA1 PHE 251 HB2 0.23 -0.12 -0.02 -0.04 3.15 3.20 2ciqA1 PHE 251 HB3 0.17 0.32 0.17 -0.04 3.06 3.68 2ciqA1 PHE 251 HD2 0.29 0.02 -0.29 -0.04 7.28 7.26 2ciqA1 PHE 251 HE2 0.02 -0.10 -0.17 -0.04 7.38 7.09 2ciqA1 PHE 251 HZ -0.42 -0.05 -0.35 -0.04 7.32 6.46 2ciqA1 GLU 252 H -0.06 0.17 0.17 -0.55 8.60 8.34 2ciqA1 GLU 252 HA 0.21 0.08 0.42 -0.75 4.29 4.25 2ciqA1 GLU 252 HB2 -0.01 -0.14 -0.09 -0.04 2.09 1.81 2ciqA1 GLU 252 HB3 0.04 -0.04 0.02 -0.04 1.99 1.97 2ciqA1 GLU 252 HG2 0.09 -0.00 -0.77 -0.04 2.34 1.61 2ciqA1 GLU 252 HG3 0.04 0.01 -0.17 -0.04 2.34 2.18 2ciqA1 PRO 253 HA 0.10 0.16 0.37 -0.51 4.44 4.55 2ciqA1 PRO 253 HB2 0.07 -0.13 0.05 -0.04 2.28 2.24 2ciqA1 PRO 253 HB3 0.04 0.12 0.13 -0.04 2.02 2.27 2ciqA1 PRO 253 HG2 0.11 -0.08 -0.05 -0.04 2.03 1.97 2ciqA1 PRO 253 HG3 0.05 0.12 0.06 -0.04 2.03 2.22 2ciqA1 PRO 253 HD2 0.13 0.18 0.50 -0.04 3.68 4.45 2ciqA1 PRO 253 HD3 0.00 0.14 0.18 -0.04 3.65 3.92 2ciqA1 LYS 254 H 0.12 0.20 0.13 -0.55 8.42 8.32 2ciqA1 LYS 254 HA 0.30 0.26 0.35 -0.75 4.32 4.48 2ciqA1 LYS 254 HB2 0.09 -0.04 0.07 -0.04 1.87 1.94 2ciqA1 LYS 254 HB3 0.09 0.02 0.04 -0.04 1.79 1.91 2ciqA1 LYS 254 HG2 0.11 -0.07 0.08 -0.04 1.46 1.54 2ciqA1 LYS 254 HG3 0.08 0.02 0.04 -0.04 1.46 1.56 2ciqA1 LYS 254 HD2 0.13 -0.04 -0.23 -0.04 1.69 1.51 2ciqA1 LYS 254 HD3 0.26 0.03 -0.12 -0.04 1.68 1.81 2ciqA1 LYS 254 HE2 0.11 -0.13 0.04 -0.04 2.99 2.97 2ciqA1 LYS 254 HE3 0.08 -0.03 0.10 -0.04 2.99 3.11 2ciqA1 THR 255 H 0.09 0.07 -0.31 -0.55 8.28 7.59 2ciqA1 THR 255 HA 0.01 0.16 0.66 -0.75 4.39 4.46 2ciqA1 THR 255 HB -0.16 0.01 0.11 -0.04 4.32 4.24 2ciqA1 THR 255 HG23 -0.01 0.01 -0.02 -0.04 1.22 1.16 2ciqA1 GLY 256 H 0.29 0.53 -0.61 -0.55 8.43 8.09 2ciqA1 GLY 256 HA2 0.14 0.05 0.14 -0.51 4.01 3.83 2ciqA1 GLY 256 HA3 0.35 0.21 0.12 -0.51 4.01 4.18 2ciqA1 TYR 257 H 0.23 0.18 -0.54 -0.55 8.29 7.61 2ciqA1 TYR 257 HA -0.23 0.10 0.34 -0.75 4.56 4.03 2ciqA1 TYR 257 HB2 -0.32 -0.13 0.05 -0.04 3.06 2.61 2ciqA1 TYR 257 HB3 -0.31 0.10 -0.02 -0.04 2.98 2.72 2ciqA1 TYR 257 HD2 -0.45 0.12 -0.19 -0.04 7.15 6.58 2ciqA1 TYR 257 HE2 -1.18 0.03 -0.08 -0.04 6.85 5.58 2ciqA1 GLN 258 H -0.75 0.56 -0.42 -0.55 8.47 7.32 2ciqA1 GLN 258 HA -0.52 -0.02 0.49 -0.75 4.36 3.56 2ciqA1 GLN 258 HB2 -0.38 0.19 0.07 -0.04 2.15 1.98 2ciqA1 GLN 258 HB3 -0.31 -0.10 0.14 -0.04 2.02 1.71 2ciqA1 GLN 258 HG2 -0.71 -0.10 0.02 -0.04 2.40 1.57 2ciqA1 GLN 258 HG3 -1.75 -0.05 -0.01 -0.04 2.39 0.53 2ciqA1 GLN 258 HE21 -0.17 -0.00 0.02 -0.04 6.97 6.77 2ciqA1 GLN 258 HE22 -0.36 -0.05 0.00 -0.04 7.69 7.24 2ciqA1 GLN 259 H -0.26 0.48 -0.37 -0.55 8.47 7.78 2ciqA1 GLN 259 HA -0.05 0.20 0.62 -0.75 4.36 4.38 2ciqA1 GLN 259 HB2 0.20 0.01 0.07 -0.04 2.15 2.38 2ciqA1 GLN 259 HB3 0.25 -0.01 0.22 -0.04 2.02 2.43 2ciqA1 GLN 259 HG2 0.09 -0.06 0.03 -0.04 2.40 2.43 2ciqA1 GLN 259 HG3 0.02 0.20 0.04 -0.04 2.39 2.62 2ciqA1 GLN 259 HE21 -0.11 -0.12 -0.08 -0.04 6.97 6.62 2ciqA1 GLN 259 HE22 -0.06 0.43 -0.05 -0.04 7.69 7.97 2ciqA1 MET 260 H -0.31 0.31 -0.26 -0.55 8.47 7.66 2ciqA1 MET 260 HA -0.05 0.41 0.98 -0.75 4.52 5.10 2ciqA1 MET 260 HB2 -0.16 -0.01 -0.09 -0.04 2.15 1.85 2ciqA1 MET 260 HB3 -1.16 0.00 -0.20 -0.04 2.03 0.64 2ciqA1 MET 260 HG2 -1.16 0.10 -0.14 -0.04 2.63 1.40 2ciqA1 MET 260 HG3 -0.42 0.05 0.05 -0.04 2.56 2.19 2ciqA1 MET 260 HE3 -0.34 -0.02 -0.14 -0.04 2.10 1.57 2ciqA1 ILE 261 H 0.07 0.61 0.19 -0.55 8.25 8.57 2ciqA1 ILE 261 HA -0.16 0.11 0.48 -0.75 4.18 3.86 2ciqA1 ILE 261 HB -0.23 0.04 -0.07 -0.04 1.89 1.59 2ciqA1 ILE 261 HG12 -0.16 -0.05 -0.15 -0.04 1.49 1.09 2ciqA1 ILE 261 HG13 0.01 0.05 -0.31 -0.04 1.21 0.92 2ciqA1 ILE 261 HG23 0.04 -0.01 -0.14 -0.04 0.93 0.78 2ciqA1 ILE 261 HD13 -0.36 0.01 -0.09 -0.04 0.88 0.40 2ciqA1 CYS 262 H 0.01 0.54 0.25 -0.55 8.50 8.76 2ciqA1 CYS 262 HA 0.15 0.36 1.09 -0.75 4.58 5.43 2ciqA1 CYS 262 HB2 0.33 -0.04 0.18 -0.04 2.97 3.40 2ciqA1 CYS 262 HB3 0.03 0.00 -0.12 -0.04 2.97 2.85 2ciqA1 ILE 263 H 0.36 0.43 0.17 -0.55 8.25 8.66 2ciqA1 ILE 263 HA 0.16 0.21 0.85 -0.75 4.18 4.65 2ciqA1 ILE 263 HB 0.31 0.00 0.10 -0.04 1.89 2.25 2ciqA1 ILE 263 HG12 0.12 0.03 -0.14 -0.04 1.49 1.46 2ciqA1 ILE 263 HG13 0.12 -0.04 -0.52 -0.04 1.21 0.74 2ciqA1 ILE 263 HG23 0.08 -0.01 -0.15 -0.04 0.93 0.81 2ciqA1 ILE 263 HD13 -0.07 -0.01 -0.16 -0.04 0.88 0.59 2ciqA1 GLU 264 H 0.10 0.45 0.14 -0.55 8.60 8.75 2ciqA1 GLU 264 HA 0.13 0.24 0.69 -0.75 4.29 4.59 2ciqA1 GLU 264 HB2 -0.05 -0.21 0.16 -0.04 2.09 1.95 2ciqA1 GLU 264 HB3 -0.04 0.14 -0.04 -0.04 1.99 2.01 2ciqA1 GLU 264 HG2 -0.11 0.02 -0.23 -0.04 2.34 1.98 2ciqA1 GLU 264 HG3 0.01 0.03 -0.36 -0.04 2.34 1.97 2ciqA1 PRO 265 HA 0.11 0.30 0.81 -0.51 4.44 5.14 2ciqA1 PRO 265 HB2 0.26 -0.00 0.01 -0.04 2.28 2.51 2ciqA1 PRO 265 HB3 0.15 0.05 0.10 -0.04 2.02 2.28 2ciqA1 PRO 265 HG2 0.43 -0.06 0.20 -0.04 2.03 2.55 2ciqA1 PRO 265 HG3 0.20 0.04 0.14 -0.04 2.03 2.36 2ciqA1 PRO 265 HD2 0.24 0.17 0.44 -0.04 3.68 4.49 2ciqA1 PRO 265 HD3 0.21 0.23 0.23 -0.04 3.65 4.27 2ciqA1 GLY 266 H 0.08 0.64 0.34 -0.55 8.43 8.95 2ciqA1 GLY 266 HA2 0.26 0.13 0.68 -0.51 4.01 4.57 2ciqA1 GLY 266 HA3 0.00 -0.01 0.30 -0.51 4.01 3.80 2ciqA1 HIS 267 H 0.21 0.84 0.30 -0.55 8.41 9.22 2ciqA1 HIS 267 HA 0.07 0.00 0.85 -0.75 4.63 4.80 2ciqA1 HIS 267 HB2 0.20 0.12 0.17 -0.04 3.26 3.72 2ciqA1 HIS 267 HB3 -0.09 -0.06 0.34 -0.04 3.20 3.35 2ciqA1 HIS 267 HD2 -0.31 0.24 -0.24 -0.04 6.97 6.61 2ciqA1 HIS 267 HE1 0.05 0.00 -0.02 -0.04 7.75 7.74 2ciqA1 VAL 268 H -0.07 -0.01 0.04 -0.55 8.24 7.65 2ciqA1 VAL 268 HA -0.18 0.27 0.98 -0.75 4.13 4.45 2ciqA1 VAL 268 HB -0.33 0.02 -0.04 -0.04 2.12 1.73 2ciqA1 VAL 268 HG13 -0.41 -0.01 -0.36 -0.04 0.97 0.15 2ciqA1 VAL 268 HG23 -0.43 0.00 -0.25 -0.04 0.95 0.23 2ciqA1 HIS 269 H 0.04 -0.05 0.10 -0.55 8.41 7.95 2ciqA1 HIS 269 HA -0.17 0.10 0.43 -0.75 4.63 4.24 2ciqA1 HIS 269 HB2 -0.14 0.04 0.04 -0.04 3.26 3.16 2ciqA1 HIS 269 HB3 -0.16 -0.01 0.06 -0.04 3.20 3.04 2ciqA1 HIS 269 HD2 -0.10 0.02 -0.15 -0.04 6.97 6.69 2ciqA1 HIS 269 HE1 -0.64 0.04 -0.01 -0.04 7.75 7.09 2ciqA1 ASP 270 H -0.73 0.12 -0.22 -0.55 8.40 7.03 2ciqA1 ASP 270 HA -0.38 0.14 0.30 -0.75 4.63 3.93 2ciqA1 ASP 270 HB2 -0.16 -0.03 0.11 -0.04 2.71 2.59 2ciqA1 ASP 270 HB3 -0.27 0.08 -0.10 -0.04 2.70 2.38 2ciqA1 PHE 271 H -0.05 0.11 0.04 -0.55 8.34 7.89 2ciqA1 PHE 271 HA -0.25 0.23 0.68 -0.75 4.62 4.53 2ciqA1 PHE 271 HB2 -0.12 -0.05 -0.01 -0.04 3.15 2.93 2ciqA1 PHE 271 HB3 -0.17 0.06 -0.06 -0.04 3.06 2.86 2ciqA1 PHE 271 HD2 -0.11 -0.02 -0.20 -0.04 7.28 6.92 2ciqA1 PHE 271 HE2 -0.08 0.01 -0.06 -0.04 7.38 7.21 2ciqA1 PHE 271 HZ -0.06 -0.03 -0.09 -0.04 7.32 7.10 2ciqA1 ILE 272 H -0.61 0.65 0.36 -0.55 8.25 8.10 2ciqA1 ILE 272 HA -0.44 0.05 0.67 -0.75 4.18 3.70 2ciqA1 ILE 272 HB -1.85 0.05 0.18 -0.04 1.89 0.23 2ciqA1 ILE 272 HG12 -1.14 -0.01 0.05 -0.04 1.49 0.35 2ciqA1 ILE 272 HG13 -1.56 -0.01 0.07 -0.04 1.21 -0.34 2ciqA1 ILE 272 HG23 -0.57 -0.01 -0.13 -0.04 0.93 0.17 2ciqA1 ILE 272 HD13 -1.87 -0.00 0.01 -0.04 0.88 -1.02 2ciqA1 SER 273 H -0.12 0.20 0.10 -0.55 8.46 8.09 2ciqA1 SER 273 HA 0.00 0.25 0.79 -0.75 4.49 4.78 2ciqA1 SER 273 HB2 -0.01 0.01 -0.07 -0.04 3.95 3.83 2ciqA1 SER 273 HB3 -0.00 -0.02 0.12 -0.04 3.93 3.99 2ciqA1 LEU 274 H 0.13 0.76 0.19 -0.55 8.37 8.91 2ciqA1 LEU 274 HA 0.11 0.09 0.77 -0.75 4.35 4.57 2ciqA1 LEU 274 HB2 0.34 -0.01 -0.06 -0.04 1.64 1.87 2ciqA1 LEU 274 HB3 0.22 -0.06 0.13 -0.04 1.64 1.89 2ciqA1 LEU 274 HG 0.16 0.13 -0.19 -0.04 1.64 1.70 2ciqA1 LEU 274 HD13 0.23 -0.01 -0.23 -0.04 0.93 0.87 2ciqA1 LEU 274 HD23 0.31 -0.01 -0.16 -0.04 0.89 0.98 2ciqA1 ALA 275 H 0.07 0.12 0.14 -0.55 8.40 8.20 2ciqA1 ALA 275 HA 0.04 0.05 0.46 -0.75 4.34 4.13 2ciqA1 ALA 275 HB3 0.04 0.01 0.08 -0.04 1.41 1.50 2ciqA1 PRO 276 HA 0.03 0.09 0.41 -0.51 4.44 4.45 2ciqA1 PRO 276 HB2 0.01 0.00 -0.08 -0.04 2.28 2.17 2ciqA1 PRO 276 HB3 0.01 0.04 -0.27 -0.04 2.02 1.75 2ciqA1 PRO 276 HG2 0.01 0.09 -0.34 -0.04 2.03 1.75 2ciqA1 PRO 276 HG3 0.01 0.01 -0.59 -0.04 2.03 1.42 2ciqA1 PRO 276 HD2 0.02 0.07 0.05 -0.04 3.68 3.79 2ciqA1 PRO 276 HD3 0.02 0.03 -0.03 -0.04 3.65 3.64 2ciqA1 GLY 277 H 0.02 0.55 0.31 -0.55 8.43 8.77 2ciqA1 GLY 277 HA2 0.02 -0.01 0.37 -0.51 4.01 3.88 2ciqA1 GLY 277 HA3 0.02 -0.01 0.43 -0.51 4.01 3.94 2ciqA1 LYS 278 H 0.06 0.42 -0.41 -0.55 8.42 7.93 2ciqA1 LYS 278 HA 0.06 0.09 0.48 -0.75 4.32 4.20 2ciqA1 LYS 278 HB2 0.09 0.05 0.02 -0.04 1.87 2.00 2ciqA1 LYS 278 HB3 0.10 -0.03 0.10 -0.04 1.79 1.91 2ciqA1 LYS 278 HG2 0.05 0.26 -0.24 -0.04 1.46 1.50 2ciqA1 LYS 278 HG3 0.06 -0.13 -0.01 -0.04 1.46 1.34 2ciqA1 LYS 278 HD2 0.06 -0.04 0.02 -0.04 1.69 1.69 2ciqA1 LYS 278 HD3 0.05 0.04 -0.15 -0.04 1.68 1.58 2ciqA1 LYS 278 HE2 0.04 0.07 -0.04 -0.04 2.99 3.02 2ciqA1 LYS 278 HE3 0.04 -0.06 -0.01 -0.04 2.99 2.93 2ciqA1 LYS 279 H 0.10 0.15 0.23 -0.55 8.42 8.35 2ciqA1 LYS 279 HA 0.15 0.31 1.14 -0.75 4.32 5.16 2ciqA1 LYS 279 HB2 0.07 -0.05 0.07 -0.04 1.87 1.91 2ciqA1 LYS 279 HB3 0.08 0.02 -0.01 -0.04 1.79 1.84 2ciqA1 LYS 279 HG2 0.05 -0.01 -0.12 -0.04 1.46 1.34 2ciqA1 LYS 279 HG3 0.06 0.05 -0.31 -0.04 1.46 1.21 2ciqA1 LYS 279 HD2 0.03 -0.02 -0.04 -0.04 1.69 1.63 2ciqA1 LYS 279 HD3 0.03 -0.02 -0.08 -0.04 1.68 1.58 2ciqA1 LYS 279 HE2 0.02 -0.02 -0.10 -0.04 2.99 2.85 2ciqA1 LYS 279 HE3 0.02 0.07 -0.08 -0.04 2.99 2.97 2ciqA1 TRP 280 H 0.30 0.69 0.42 -0.55 7.97 8.84 2ciqA1 TRP 280 HA 0.07 0.11 0.82 -0.75 4.62 4.86 2ciqA1 TRP 280 HB2 0.16 0.01 -0.03 -0.04 3.23 3.33 2ciqA1 TRP 280 HB3 0.25 -0.01 0.10 -0.04 3.23 3.52 2ciqA1 TRP 280 HD1 0.01 -0.02 0.07 -0.04 7.22 7.24 2ciqA1 TRP 280 HE1 -0.03 0.01 0.06 -0.04 10.20 10.20 2ciqA1 TRP 280 HE3 0.06 -0.12 -0.19 -0.04 7.59 7.30 2ciqA1 TRP 280 HZ2 0.09 0.15 0.03 -0.04 7.44 7.67 2ciqA1 TRP 280 HZ3 -0.45 -0.03 -0.19 -0.04 7.13 6.42 2ciqA1 TRP 280 HH2 0.01 -0.03 -0.13 -0.04 7.19 7.01 2ciqA1 ASN 281 H -0.68 0.25 0.24 -0.55 8.53 7.79 2ciqA1 ASN 281 HA -0.60 0.27 0.98 -0.75 4.76 4.65 2ciqA1 ASN 281 HB2 -0.15 0.11 0.22 -0.04 2.88 3.02 2ciqA1 ASN 281 HB3 -0.12 -0.05 -0.08 -0.04 2.79 2.50 2ciqA1 ASN 281 HD21 0.12 -0.05 -0.12 -0.04 7.03 6.93 2ciqA1 ASN 281 HD22 0.06 0.05 -0.18 -0.04 7.74 7.63 2ciqA1 ALA 282 H -0.41 0.62 0.45 -0.55 8.40 8.52 2ciqA1 ALA 282 HA -0.34 0.08 0.64 -0.75 4.34 3.96 2ciqA1 ALA 282 HB3 -0.52 0.04 -0.06 -0.04 1.41 0.83 2ciqA1 TYR 283 H -0.18 0.41 0.40 -0.55 8.29 8.36 2ciqA1 TYR 283 HA 0.17 0.17 0.65 -0.75 4.56 4.80 2ciqA1 TYR 283 HB2 -0.01 0.12 0.03 -0.04 3.06 3.15 2ciqA1 TYR 283 HB3 0.03 0.01 0.01 -0.04 2.98 2.99 2ciqA1 TYR 283 HD2 0.03 0.03 -0.42 -0.04 7.15 6.75 2ciqA1 TYR 283 HE2 -0.09 0.01 -0.19 -0.04 6.85 6.53 2ciqA1 GLN 284 H -0.11 0.61 0.42 -0.55 8.47 8.84 2ciqA1 GLN 284 HA 0.14 0.21 0.92 -0.75 4.36 4.87 2ciqA1 GLN 284 HB2 0.04 0.07 0.21 -0.04 2.15 2.43 2ciqA1 GLN 284 HB3 0.08 -0.01 0.16 -0.04 2.02 2.21 2ciqA1 GLN 284 HG2 -1.23 0.02 0.16 -0.04 2.40 1.31 2ciqA1 GLN 284 HG3 -0.34 -0.09 0.02 -0.04 2.39 1.95 2ciqA1 GLN 284 HE21 -0.10 -0.00 -0.03 -0.04 6.97 6.80 2ciqA1 GLN 284 HE22 -0.48 -0.03 0.01 -0.04 7.69 7.14 2ciqA1 LEU 285 H 0.12 0.76 0.33 -0.55 8.37 9.04 2ciqA1 LEU 285 HA -0.01 0.20 1.06 -0.75 4.35 4.85 2ciqA1 LEU 285 HB2 0.08 -0.02 -0.20 -0.04 1.64 1.45 2ciqA1 LEU 285 HB3 0.12 -0.06 0.05 -0.04 1.64 1.71 2ciqA1 LEU 285 HG -0.00 0.01 -0.28 -0.04 1.64 1.33 2ciqA1 LEU 285 HD13 -0.24 0.02 -0.13 -0.04 0.93 0.54 2ciqA1 LEU 285 HD23 -0.09 -0.01 -0.12 -0.04 0.89 0.63 2ciqA1 LEU 286 H -0.05 0.75 0.43 -0.55 8.37 8.96 2ciqA1 LEU 286 HA 0.25 0.30 1.10 -0.75 4.35 5.24 2ciqA1 LEU 286 HB2 -0.32 -0.10 0.23 -0.04 1.64 1.40 2ciqA1 LEU 286 HB3 0.48 0.07 0.12 -0.04 1.64 2.26 2ciqA1 LEU 286 HG -0.12 0.01 -0.00 -0.04 1.64 1.49 2ciqA1 LEU 286 HD13 -0.09 -0.00 -0.04 -0.04 0.93 0.75 2ciqA1 LEU 286 HD23 0.27 0.01 -0.08 -0.04 0.89 1.04 2ciqA1 CYS 287 H 0.29 0.66 0.41 -0.55 8.50 9.32 2ciqA1 CYS 287 HA 0.50 0.16 0.52 -0.75 4.58 5.01 2ciqA1 CYS 287 HB2 0.20 -0.03 0.27 -0.04 2.97 3.37 2ciqA1 CYS 287 HB3 0.25 0.03 0.11 -0.04 2.97 3.31 2ciqA1 LYS 288 H 0.18 0.28 0.10 -0.55 8.42 8.43 2ciqA1 LYS 288 HA 0.10 0.25 0.69 -0.75 4.32 4.61 2ciqA1 LYS 288 HB2 0.04 -0.04 0.09 -0.04 1.87 1.93 2ciqA1 LYS 288 HB3 -0.01 0.08 0.06 -0.04 1.79 1.88 2ciqA1 LYS 288 HG2 0.05 0.09 -0.17 -0.04 1.46 1.40 2ciqA1 LYS 288 HG3 -0.01 -0.06 -0.06 -0.04 1.46 1.29 2ciqA1 LYS 288 HD2 -0.11 -0.07 0.03 -0.04 1.69 1.49 2ciqA1 LYS 288 HD3 -0.10 -0.02 0.08 -0.04 1.68 1.60 2ciqA1 LYS 288 HE2 -0.29 0.53 0.29 -0.04 2.99 3.47 2ciqA1 LYS 288 HE3 -0.21 -0.12 0.04 -0.04 2.99 2.66