============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 62 rings ring int. center anis. iso. PHE 3 1.000 56.255 41.537 10.315 -99.200 -91.000 HIS 13 0.900 63.000 61.832 20.055 -99.200 -91.000 PHE 18 1.000 55.146 60.496 25.971 -99.200 -91.000 PHE 26 1.000 60.226 62.699 6.841 -99.200 -91.000 TYR 35 0.840 64.755 69.183 21.242 -99.200 -91.000 TRP 39 1.040 64.433 58.962 13.579 -99.200 -91.000 TRP6 39 1.020 66.387 58.596 14.832 -99.200 -91.000 TYR 54 0.840 69.048 65.017 8.821 -99.200 -91.000 HIS 56 0.900 62.841 72.671 13.947 -99.200 -91.000 PHE 57 1.000 61.922 73.571 22.005 -99.200 -91.000 HIS 59 0.900 54.803 74.275 23.760 -99.200 -91.000 HIS 64 0.900 50.009 64.898 23.014 -99.200 -91.000 HIS 65 0.900 48.637 61.525 20.150 -99.200 -91.000 PHE 77 1.000 58.423 70.380 -8.029 -99.200 -91.000 PHE 87 1.000 52.578 65.202 27.047 -99.200 -91.000 PHE 93 1.000 49.138 71.885 11.270 -99.200 -91.000 TYR 94 0.840 57.443 72.456 13.251 -99.200 -91.000 PHE 107 1.000 62.858 69.179 11.259 -99.200 -91.000 HIS 120 0.900 38.782 74.580 20.360 -99.200 -91.000 PHE 122 1.000 43.370 71.530 18.295 -99.200 -91.000 TRP 123 1.040 45.486 62.608 23.489 -99.200 -91.000 TRP6 123 1.020 47.275 63.073 24.984 -99.200 -91.000 TRP 127 1.040 49.042 64.672 8.302 -99.200 -91.000 TRP6 127 1.020 48.108 66.715 7.590 -99.200 -91.000 HIS 133 0.900 46.639 64.996 0.353 -99.200 -91.000 TYR 145 0.840 38.238 70.656 17.377 -99.200 -91.000 TRP 147 1.040 41.318 72.177 10.586 -99.200 -91.000 TRP6 147 1.020 41.842 70.833 12.471 -99.200 -91.000 PHE 149 1.000 48.067 70.542 3.472 -99.200 -91.000 HIS 150 0.900 41.963 73.080 0.175 -99.200 -91.000 PHE 152 1.000 50.105 73.563 -5.160 -99.200 -91.000 TRP 163 1.040 55.549 73.080 -2.992 -99.200 -91.000 TRP6 163 1.020 54.202 71.176 -3.374 -99.200 -91.000 PHE 182 1.000 42.873 62.513 27.164 -99.200 -91.000 PHE 198 1.000 34.966 60.190 23.190 -99.200 -91.000 TYR 215 0.840 28.137 52.845 14.565 -99.200 -91.000 PHE 217 1.000 32.116 50.582 19.366 -99.200 -91.000 HIS 221 0.900 32.660 45.869 35.057 -99.200 -91.000 PHE 232 1.000 37.262 53.759 10.878 -99.200 -91.000 HIS 243 0.900 38.842 46.879 25.032 -99.200 -91.000 PHE 248 1.000 44.957 40.297 32.897 -99.200 -91.000 TYR 254 0.840 33.727 46.925 18.893 -99.200 -91.000 PHE 258 1.000 23.420 47.711 10.730 -99.200 -91.000 PHE 271 1.000 42.345 39.679 29.963 -99.200 -91.000 HIS 273 0.900 50.385 43.035 23.412 -99.200 -91.000 TRP 276 1.040 48.472 49.633 30.765 -99.200 -91.000 TRP6 276 1.020 46.654 48.838 32.043 -99.200 -91.000 PHE 282 1.000 43.821 46.913 10.823 -99.200 -91.000 TRP 294 1.040 53.189 49.996 30.605 -99.200 -91.000 TRP6 294 1.020 54.321 51.860 29.682 -99.200 -91.000 PHE 300 1.000 54.686 41.887 14.142 -99.200 -91.000 TRP 301 1.040 47.426 40.459 17.343 -99.200 -91.000 TRP6 301 1.020 46.820 38.822 18.946 -99.200 -91.000 HIS 315 0.900 64.344 40.683 25.431 -99.200 -91.000 HIS 331 0.900 62.252 54.501 41.502 -99.200 -91.000 PHE 341 1.000 55.928 55.559 25.952 -99.200 -91.000 PHE 345 1.000 52.642 46.221 9.676 -99.200 -91.000 TRP 350 1.040 56.650 54.371 2.146 -99.200 -91.000 TRP6 350 1.020 55.204 55.018 3.913 -99.200 -91.000 TRP 373 1.040 63.035 52.429 11.404 -99.200 -91.000 TRP6 373 1.020 64.559 53.682 12.713 -99.200 -91.000 PHE 374 1.000 61.386 45.527 15.106 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sq9A1 LYS 3 HA -0.11 0.05 0.22 -0.75 4.32 3.72 1sq9A1 LYS 3 HB2 -0.24 0.04 0.03 -0.04 1.87 1.65 1sq9A1 LYS 3 HB3 -0.07 -0.04 0.03 -0.04 1.79 1.67 1sq9A1 LYS 3 HG2 0.04 -0.02 -0.05 -0.04 1.46 1.40 1sq9A1 LYS 3 HG3 0.03 -0.02 -0.31 -0.04 1.46 1.12 1sq9A1 LYS 3 HD2 0.29 -0.06 -0.15 -0.04 1.69 1.72 1sq9A1 LYS 3 HD3 0.08 0.01 -0.13 -0.04 1.68 1.60 1sq9A1 LYS 3 HE2 0.01 0.06 -0.04 -0.04 2.99 2.98 1sq9A1 LYS 3 HE3 0.08 0.01 -0.07 -0.04 2.99 2.97 1sq9A1 VAL 4 H -0.26 0.35 0.19 -0.55 8.24 7.98 1sq9A1 VAL 4 HA -0.11 0.20 0.78 -0.75 4.13 4.24 1sq9A1 VAL 4 HB -0.06 -0.01 0.06 -0.04 2.12 2.07 1sq9A1 VAL 4 HG13 -0.06 0.02 -0.22 -0.04 0.97 0.68 1sq9A1 VAL 4 HG23 -0.10 -0.02 -0.21 -0.04 0.95 0.59 1sq9A1 PHE 5 H -0.02 0.24 0.11 -0.55 8.34 8.11 1sq9A1 PHE 5 HA -0.08 0.32 0.97 -0.75 4.62 5.07 1sq9A1 PHE 5 HB2 -0.55 -0.04 -0.09 -0.04 3.15 2.44 1sq9A1 PHE 5 HB3 -0.15 -0.02 -0.21 -0.04 3.06 2.64 1sq9A1 PHE 5 HD2 -0.48 -0.01 -0.44 -0.04 7.28 6.30 1sq9A1 PHE 5 HE2 0.04 0.00 -0.27 -0.04 7.38 7.11 1sq9A1 PHE 5 HZ 0.26 -0.06 -0.17 -0.04 7.32 7.30 1sq9A1 ILE 6 H 0.16 0.70 0.27 -0.55 8.25 8.83 1sq9A1 ILE 6 HA 0.18 0.18 1.09 -0.75 4.18 4.88 1sq9A1 ILE 6 HB 0.04 -0.02 -0.14 -0.04 1.89 1.73 1sq9A1 ILE 6 HG12 0.07 0.31 -0.28 -0.04 1.49 1.55 1sq9A1 ILE 6 HG13 0.07 -0.07 0.07 -0.04 1.21 1.23 1sq9A1 ILE 6 HG23 0.04 0.01 -0.05 -0.04 0.93 0.89 1sq9A1 ILE 6 HD13 0.02 -0.02 -0.04 -0.04 0.88 0.81 1sq9A1 ALA 7 H 0.19 0.12 0.13 -0.55 8.40 8.30 1sq9A1 ALA 7 HA -0.27 0.12 0.54 -0.75 4.34 3.97 1sq9A1 ALA 7 HB3 -0.04 -0.00 0.06 -0.04 1.41 1.38 1sq9A1 THR 8 H -0.12 0.58 0.41 -0.55 8.28 8.61 1sq9A1 THR 8 HA 0.00 0.22 1.06 -0.75 4.39 4.91 1sq9A1 THR 8 HB 0.01 -0.03 -0.01 -0.04 4.32 4.24 1sq9A1 THR 8 HG23 0.06 0.03 -0.13 -0.04 1.22 1.14 1sq9A1 ALA 9 H -0.01 0.32 0.34 -0.55 8.40 8.51 1sq9A1 ALA 9 HA 0.00 0.09 0.57 -0.75 4.34 4.25 1sq9A1 ALA 9 HB3 -0.08 0.04 -0.04 -0.04 1.41 1.30 1sq9A1 ASN 10 H 0.06 0.28 0.28 -0.55 8.53 8.61 1sq9A1 ASN 10 HA 0.21 0.19 0.63 -0.75 4.76 5.04 1sq9A1 ASN 10 HB2 -0.06 0.07 0.14 -0.04 2.88 2.99 1sq9A1 ASN 10 HB3 -0.08 0.02 0.07 -0.04 2.79 2.77 1sq9A1 ASN 10 HD21 -0.01 0.40 -0.10 -0.04 7.03 7.28 1sq9A1 ASN 10 HD22 -0.06 -0.01 -0.20 -0.04 7.74 7.44 1sq9A1 ALA 11 H -0.06 0.66 0.31 -0.55 8.40 8.77 1sq9A1 ALA 11 HA 0.07 0.05 0.73 -0.75 4.34 4.43 1sq9A1 ALA 11 HB3 0.05 0.02 0.00 -0.04 1.41 1.44 1sq9A1 GLY 12 H 0.04 0.08 0.09 -0.55 8.43 8.10 1sq9A1 GLY 12 HA2 0.01 0.05 0.84 -0.51 4.01 4.40 1sq9A1 GLY 12 HA3 0.02 0.23 0.32 -0.51 4.01 4.07 1sq9A1 LYS 13 H 0.03 0.21 0.16 -0.55 8.42 8.26 1sq9A1 LYS 13 HA 0.05 0.05 0.41 -0.75 4.32 4.07 1sq9A1 LYS 13 HB2 0.03 0.03 -0.10 -0.04 1.87 1.79 1sq9A1 LYS 13 HB3 0.03 -0.04 0.17 -0.04 1.79 1.91 1sq9A1 LYS 13 HG2 0.02 -0.03 0.02 -0.04 1.46 1.44 1sq9A1 LYS 13 HG3 0.02 0.08 -0.07 -0.04 1.46 1.45 1sq9A1 LYS 13 HD2 0.02 -0.03 -0.04 -0.04 1.69 1.60 1sq9A1 LYS 13 HD3 0.01 -0.06 -0.02 -0.04 1.68 1.57 1sq9A1 LYS 13 HE2 0.01 -0.10 -0.05 -0.04 2.99 2.81 1sq9A1 LYS 13 HE3 0.01 0.10 -0.48 -0.04 2.99 2.58 1sq9A1 ALA 14 H 0.09 0.58 -0.07 -0.55 8.40 8.45 1sq9A1 ALA 14 HA 0.20 0.12 0.32 -0.75 4.34 4.22 1sq9A1 ALA 14 HB3 0.24 -0.02 -0.14 -0.04 1.41 1.45 1sq9A1 HIS 15 H 0.18 0.27 -0.12 -0.55 8.41 8.19 1sq9A1 HIS 15 HA 0.03 0.16 0.53 -0.75 4.63 4.58 1sq9A1 HIS 15 HB2 0.05 0.08 -0.13 -0.04 3.26 3.23 1sq9A1 HIS 15 HB3 0.04 -0.23 -0.04 -0.04 3.20 2.94 1sq9A1 HIS 15 HD2 0.19 -0.04 -0.39 -0.04 6.97 6.68 1sq9A1 HIS 15 HE1 0.13 0.05 -0.48 -0.04 7.75 7.42 1sq9A1 ASP 16 H 0.09 0.08 0.03 -0.55 8.40 8.05 1sq9A1 ASP 16 HA 0.04 0.27 0.66 -0.75 4.63 4.84 1sq9A1 ASP 16 HB2 0.01 -0.05 0.04 -0.04 2.71 2.66 1sq9A1 ASP 16 HB3 0.02 0.03 0.12 -0.04 2.70 2.82 1sq9A1 ALA 17 H 0.10 0.13 -0.23 -0.55 8.40 7.85 1sq9A1 ALA 17 HA 0.04 0.21 0.51 -0.75 4.34 4.35 1sq9A1 ALA 17 HB3 0.07 -0.03 -0.09 -0.04 1.41 1.32 1sq9A1 ASP 18 H -0.07 0.15 0.12 -0.55 8.40 8.06 1sq9A1 ASP 18 HA -0.12 0.07 0.27 -0.75 4.63 4.10 1sq9A1 ASP 18 HB2 -1.16 -0.05 0.10 -0.04 2.71 1.56 1sq9A1 ASP 18 HB3 -1.11 0.09 -0.07 -0.04 2.70 1.56 1sq9A1 ILE 19 H -0.15 0.18 0.09 -0.55 8.25 7.82 1sq9A1 ILE 19 HA -0.35 0.19 0.79 -0.75 4.18 4.07 1sq9A1 ILE 19 HB 0.00 -0.02 0.13 -0.04 1.89 1.96 1sq9A1 ILE 19 HG12 -0.10 0.01 -0.18 -0.04 1.49 1.17 1sq9A1 ILE 19 HG13 -0.01 -0.03 -0.02 -0.04 1.21 1.11 1sq9A1 ILE 19 HG23 -0.09 0.01 -0.12 -0.04 0.93 0.69 1sq9A1 ILE 19 HD13 0.16 0.01 -0.32 -0.04 0.88 0.69 1sq9A1 PHE 20 H -0.25 0.31 0.23 -0.55 8.34 8.08 1sq9A1 PHE 20 HA -0.65 0.06 0.45 -0.75 4.62 3.72 1sq9A1 PHE 20 HB2 -0.23 0.06 0.12 -0.04 3.15 3.06 1sq9A1 PHE 20 HB3 -0.29 0.14 0.10 -0.04 3.06 2.97 1sq9A1 PHE 20 HD2 -0.38 0.17 0.01 -0.04 7.28 7.04 1sq9A1 PHE 20 HE2 0.08 -0.04 0.00 -0.04 7.38 7.38 1sq9A1 PHE 20 HZ 0.04 -0.02 0.01 -0.04 7.32 7.32 1sq9A1 SER 21 H -0.04 0.23 -0.02 -0.55 8.46 8.08 1sq9A1 SER 21 HA -0.01 0.18 0.79 -0.75 4.49 4.69 1sq9A1 SER 21 HB2 -0.21 0.38 -0.34 -0.04 3.95 3.74 1sq9A1 SER 21 HB3 -0.08 -0.14 -0.28 -0.04 3.93 3.38 1sq9A1 VAL 22 H 0.03 0.33 0.17 -0.55 8.24 8.22 1sq9A1 VAL 22 HA 0.10 0.25 0.86 -0.75 4.13 4.59 1sq9A1 VAL 22 HB -0.01 -0.02 -0.30 -0.04 2.12 1.75 1sq9A1 VAL 22 HG13 -0.01 -0.02 -0.34 -0.04 0.97 0.56 1sq9A1 VAL 22 HG23 0.02 0.01 -0.20 -0.04 0.95 0.74 1sq9A1 SER 23 H 0.18 0.67 0.31 -0.55 8.46 9.07 1sq9A1 SER 23 HA 0.16 0.21 0.79 -0.75 4.49 4.89 1sq9A1 SER 23 HB2 0.13 0.27 -0.06 -0.04 3.95 4.25 1sq9A1 SER 23 HB3 0.17 -0.09 -0.10 -0.04 3.93 3.87 1sq9A1 ALA 24 H 0.20 0.29 0.28 -0.55 8.40 8.62 1sq9A1 ALA 24 HA 0.09 0.14 0.70 -0.75 4.34 4.52 1sq9A1 ALA 24 HB3 0.35 0.06 -0.10 -0.04 1.41 1.68 1sq9A1 CYS 25 H -0.49 0.77 0.29 -0.55 8.50 8.52 1sq9A1 CYS 25 HA -1.39 0.15 0.61 -0.75 4.58 3.19 1sq9A1 CYS 25 HB2 -0.70 -0.09 0.16 -0.04 2.97 2.29 1sq9A1 CYS 25 HB3 -0.54 0.08 -0.14 -0.04 2.97 2.33 1sq9A1 ASN 26 H -1.16 0.14 0.13 -0.55 8.53 7.09 1sq9A1 ASN 26 HA -1.75 0.07 0.33 -0.75 4.76 2.65 1sq9A1 ASN 26 HB2 -0.42 0.01 0.10 -0.04 2.88 2.52 1sq9A1 ASN 26 HB3 -0.40 -0.09 0.12 -0.04 2.79 2.37 1sq9A1 ASN 26 HD21 -0.04 0.04 -0.11 -0.04 7.03 6.88 1sq9A1 ASN 26 HD22 -0.13 -0.08 -0.10 -0.04 7.74 7.39 1sq9A1 SER 27 H -0.51 -0.01 -0.12 -0.55 8.46 7.27 1sq9A1 SER 27 HA -0.12 0.13 0.42 -0.75 4.49 4.16 1sq9A1 SER 27 HB2 -0.15 0.00 0.03 -0.04 3.95 3.79 1sq9A1 SER 27 HB3 -0.30 -0.05 -0.00 -0.04 3.93 3.54 1sq9A1 PHE 28 H -0.70 0.04 -0.28 -0.55 8.34 6.85 1sq9A1 PHE 28 HA 0.04 0.15 0.57 -0.75 4.62 4.63 1sq9A1 PHE 28 HB2 0.12 0.15 -0.11 -0.04 3.15 3.27 1sq9A1 PHE 28 HB3 0.00 0.06 -0.41 -0.04 3.06 2.68 1sq9A1 PHE 28 HD2 -0.01 0.06 -0.65 -0.04 7.28 6.64 1sq9A1 PHE 28 HE2 -0.09 0.01 -0.25 -0.04 7.38 7.00 1sq9A1 PHE 28 HZ -0.13 -0.01 -0.23 -0.04 7.32 6.91 1sq9A1 THR 29 H 0.51 0.73 0.27 -0.55 8.28 9.24 1sq9A1 THR 29 HA 0.38 0.14 0.90 -0.75 4.39 5.06 1sq9A1 THR 29 HB 0.78 0.01 0.07 -0.04 4.32 5.14 1sq9A1 THR 29 HG23 0.37 0.01 -0.16 -0.04 1.22 1.41 1sq9A1 VAL 30 H 0.37 0.69 0.20 -0.55 8.24 8.96 1sq9A1 VAL 30 HA 0.48 0.35 1.05 -0.75 4.13 5.25 1sq9A1 VAL 30 HB 0.48 -0.03 -0.29 -0.04 2.12 2.25 1sq9A1 VAL 30 HG13 0.28 -0.02 -0.28 -0.04 0.97 0.90 1sq9A1 VAL 30 HG23 0.21 0.01 -0.24 -0.04 0.95 0.89 1sq9A1 SER 31 H 0.47 0.60 0.30 -0.55 8.46 9.28 1sq9A1 SER 31 HA 0.18 0.28 1.08 -0.75 4.49 5.28 1sq9A1 SER 31 HB2 0.23 0.03 0.03 -0.04 3.95 4.20 1sq9A1 SER 31 HB3 0.27 -0.02 -0.08 -0.04 3.93 4.06 1sq9A1 CYS 32 H 0.00 0.49 0.25 -0.55 8.50 8.69 1sq9A1 CYS 32 HA 0.05 0.32 0.95 -0.75 4.58 5.15 1sq9A1 CYS 32 HB2 -0.03 -0.03 -0.07 -0.04 2.97 2.80 1sq9A1 CYS 32 HB3 0.01 0.00 -0.30 -0.04 2.97 2.64 1sq9A1 SER 33 H -0.01 0.32 0.26 -0.55 8.46 8.48 1sq9A1 SER 33 HA -0.15 0.28 1.19 -0.75 4.49 5.06 1sq9A1 SER 33 HB2 -0.86 0.10 -0.31 -0.04 3.95 2.83 1sq9A1 SER 33 HB3 0.00 -0.05 -0.01 -0.04 3.93 3.84 1sq9A1 GLY 34 H -0.01 0.67 0.22 -0.55 8.43 8.77 1sq9A1 GLY 34 HA2 0.47 0.05 0.51 -0.51 4.01 4.54 1sq9A1 GLY 34 HA3 0.34 0.07 0.38 -0.51 4.01 4.29 1sq9A1 ASP 35 H 0.16 0.01 -0.47 -0.55 8.40 7.56 1sq9A1 ASP 35 HA 0.19 0.24 0.57 -0.75 4.63 4.89 1sq9A1 ASP 35 HB2 0.25 0.09 0.04 -0.04 2.71 3.05 1sq9A1 ASP 35 HB3 0.15 0.02 -0.14 -0.04 2.70 2.69 1sq9A1 GLY 36 H 0.18 0.36 -0.25 -0.55 8.43 8.17 1sq9A1 GLY 36 HA2 -0.01 -0.03 0.32 -0.51 4.01 3.78 1sq9A1 GLY 36 HA3 -0.02 0.23 0.67 -0.51 4.01 4.39 1sq9A1 TYR 37 H 0.33 -0.00 -0.10 -0.55 8.29 7.96 1sq9A1 TYR 37 HA -0.09 0.28 1.15 -0.75 4.56 5.14 1sq9A1 TYR 37 HB2 0.18 -0.11 -0.10 -0.04 3.06 2.98 1sq9A1 TYR 37 HB3 0.02 0.18 -0.13 -0.04 2.98 3.01 1sq9A1 TYR 37 HD2 0.05 -0.08 -0.39 -0.04 7.15 6.69 1sq9A1 TYR 37 HE2 0.07 0.06 -0.10 -0.04 6.85 6.83 1sq9A1 LEU 38 H -0.04 0.62 0.32 -0.55 8.37 8.74 1sq9A1 LEU 38 HA 0.14 0.27 0.89 -0.75 4.35 4.89 1sq9A1 LEU 38 HB2 -0.15 0.00 0.08 -0.04 1.64 1.52 1sq9A1 LEU 38 HB3 0.09 0.03 -0.08 -0.04 1.64 1.64 1sq9A1 LEU 38 HG -0.11 -0.05 -0.16 -0.04 1.64 1.28 1sq9A1 LEU 38 HD13 -0.18 -0.00 -0.20 -0.04 0.93 0.51 1sq9A1 LEU 38 HD23 0.05 0.01 -0.17 -0.04 0.89 0.74 1sq9A1 LYS 39 H 0.26 0.57 0.25 -0.55 8.42 8.94 1sq9A1 LYS 39 HA -0.10 0.35 0.79 -0.75 4.32 4.60 1sq9A1 LYS 39 HB2 0.11 -0.07 -0.06 -0.04 1.87 1.80 1sq9A1 LYS 39 HB3 -0.73 0.04 -0.13 -0.04 1.79 0.93 1sq9A1 LYS 39 HG2 -0.30 0.02 -0.06 -0.04 1.46 1.07 1sq9A1 LYS 39 HG3 -0.15 -0.08 -0.43 -0.04 1.46 0.77 1sq9A1 LYS 39 HD2 -0.48 -0.11 -0.07 -0.04 1.69 0.98 1sq9A1 LYS 39 HD3 -0.66 0.06 -0.10 -0.04 1.68 0.94 1sq9A1 LYS 39 HE2 -0.74 -0.03 -0.12 -0.04 2.99 2.06 1sq9A1 LYS 39 HE3 -0.41 -0.08 -0.17 -0.04 2.99 2.28 1sq9A1 VAL 40 H -0.13 0.65 0.28 -0.55 8.24 8.49 1sq9A1 VAL 40 HA 0.00 0.20 0.92 -0.75 4.13 4.50 1sq9A1 VAL 40 HB -0.10 -0.01 0.09 -0.04 2.12 2.06 1sq9A1 VAL 40 HG13 -0.81 -0.01 -0.26 -0.04 0.97 -0.15 1sq9A1 VAL 40 HG23 -0.38 -0.02 -0.22 -0.04 0.95 0.30 1sq9A1 TRP 41 H 0.47 0.92 0.30 -0.55 7.97 9.11 1sq9A1 TRP 41 HA 0.07 0.28 1.04 -0.75 4.62 5.26 1sq9A1 TRP 41 HB2 0.40 -0.12 0.08 -0.04 3.23 3.55 1sq9A1 TRP 41 HB3 0.11 0.08 -0.05 -0.04 3.23 3.33 1sq9A1 TRP 41 HD1 0.30 0.12 -0.34 -0.04 7.22 7.25 1sq9A1 TRP 41 HE1 0.20 -0.06 -0.20 -0.04 10.20 10.10 1sq9A1 TRP 41 HE3 0.10 0.14 -0.25 -0.04 7.59 7.55 1sq9A1 TRP 41 HZ2 -0.02 0.02 -0.18 -0.04 7.44 7.21 1sq9A1 TRP 41 HZ3 0.08 -0.10 -0.37 -0.04 7.13 6.70 1sq9A1 TRP 41 HH2 0.01 0.05 -0.09 -0.04 7.19 7.12 1sq9A1 ASP 42 H 0.15 0.57 0.23 -0.55 8.40 8.80 1sq9A1 ASP 42 HA 0.18 0.06 0.48 -0.75 4.63 4.59 1sq9A1 ASP 42 HB2 0.16 0.07 0.16 -0.04 2.71 3.06 1sq9A1 ASP 42 HB3 0.06 0.00 0.09 -0.04 2.70 2.82 1sq9A1 ASN 43 H 0.10 0.57 0.35 -0.55 8.53 9.00 1sq9A1 ASN 43 HA -0.06 0.11 0.64 -0.75 4.76 4.70 1sq9A1 ASN 43 HB2 0.03 0.16 -0.06 -0.04 2.88 2.97 1sq9A1 ASN 43 HB3 0.06 0.12 0.01 -0.04 2.79 2.95 1sq9A1 ASN 43 HD21 0.15 -0.09 -0.41 -0.04 7.03 6.63 1sq9A1 ASN 43 HD22 -0.05 0.36 -0.33 -0.04 7.74 7.67 1sq9A1 LYS 44 H 0.02 0.09 -0.11 -0.55 8.42 7.86 1sq9A1 LYS 44 HA 0.00 0.05 0.60 -0.75 4.32 4.22 1sq9A1 LYS 44 HB2 0.01 -0.02 0.19 -0.04 1.87 2.01 1sq9A1 LYS 44 HB3 0.01 -0.03 0.05 -0.04 1.79 1.77 1sq9A1 LYS 44 HG2 0.01 -0.00 0.10 -0.04 1.46 1.53 1sq9A1 LYS 44 HG3 0.00 -0.03 0.03 -0.04 1.46 1.42 1sq9A1 LYS 44 HD2 0.02 -0.06 -0.06 -0.04 1.69 1.55 1sq9A1 LYS 44 HD3 0.03 0.11 -0.24 -0.04 1.68 1.53 1sq9A1 LYS 44 HE2 -0.02 0.01 -0.04 -0.04 2.99 2.90 1sq9A1 LYS 44 HE3 -0.01 -0.12 -0.06 -0.04 2.99 2.76 1sq9A1 LEU 45 H -0.05 0.47 -0.02 -0.55 8.37 8.23 1sq9A1 LEU 45 HA -0.04 0.12 0.86 -0.75 4.35 4.54 1sq9A1 LEU 45 HB2 -0.15 0.09 -0.17 -0.04 1.64 1.37 1sq9A1 LEU 45 HB3 -0.11 -0.02 -0.06 -0.04 1.64 1.41 1sq9A1 LEU 45 HG -0.07 0.00 -0.17 -0.04 1.64 1.36 1sq9A1 LEU 45 HD13 -0.05 0.04 -0.16 -0.04 0.93 0.72 1sq9A1 LEU 45 HD23 -0.22 -0.02 -0.14 -0.04 0.89 0.48 1sq9A1 LEU 46 H -0.02 0.15 0.07 -0.55 8.37 8.03 1sq9A1 LEU 46 HA -0.01 -0.01 0.43 -0.75 4.35 4.00 1sq9A1 LEU 46 HB2 -0.01 0.01 0.09 -0.04 1.64 1.68 1sq9A1 LEU 46 HB3 -0.01 0.05 0.03 -0.04 1.64 1.68 1sq9A1 LEU 46 HG -0.00 -0.03 -0.00 -0.04 1.64 1.57 1sq9A1 LEU 46 HD13 -0.01 -0.01 -0.12 -0.04 0.93 0.75 1sq9A1 LEU 46 HD23 -0.00 0.01 -0.00 -0.04 0.89 0.85 1sq9A1 ASP 47 H -0.01 0.06 0.20 -0.55 8.40 8.10 1sq9A1 ASP 47 HA -0.02 0.00 0.46 -0.75 4.63 4.33 1sq9A1 ASP 47 HB2 -0.01 0.05 0.13 -0.04 2.71 2.84 1sq9A1 ASP 47 HB3 -0.01 0.06 0.13 -0.04 2.70 2.84 1sq9A1 ASN 48 H -0.02 0.14 0.22 -0.55 8.53 8.32 1sq9A1 ASN 48 HA -0.01 0.04 0.36 -0.75 4.76 4.39 1sq9A1 ASN 48 HB2 -0.01 0.20 -0.10 -0.04 2.88 2.94 1sq9A1 ASN 48 HB3 -0.00 -0.02 0.16 -0.04 2.79 2.89 1sq9A1 ASN 48 HD21 -0.00 -0.00 -0.06 -0.04 7.03 6.93 1sq9A1 ASN 48 HD22 -0.00 0.06 -0.17 -0.04 7.74 7.58 1sq9A1 GLU 49 H -0.02 0.44 -0.48 -0.55 8.60 8.00 1sq9A1 GLU 49 HA -0.01 0.03 0.56 -0.75 4.29 4.12 1sq9A1 GLU 49 HB2 -0.02 0.17 -0.01 -0.04 2.09 2.19 1sq9A1 GLU 49 HB3 -0.03 -0.04 -0.12 -0.04 1.99 1.76 1sq9A1 GLU 49 HG2 -0.01 -0.04 0.01 -0.04 2.34 2.26 1sq9A1 GLU 49 HG3 -0.01 0.01 0.01 -0.04 2.34 2.30 1sq9A1 ASN 50 H -0.00 0.12 0.15 -0.55 8.53 8.24 1sq9A1 ASN 50 HA 0.01 0.19 0.56 -0.75 4.76 4.76 1sq9A1 ASN 50 HB2 0.01 0.09 0.15 -0.04 2.88 3.08 1sq9A1 ASN 50 HB3 0.01 -0.06 0.21 -0.04 2.79 2.91 1sq9A1 ASN 50 HD21 0.03 0.02 0.02 -0.04 7.03 7.06 1sq9A1 ASN 50 HD22 0.02 0.04 0.04 -0.04 7.74 7.79 1sq9A1 PRO 51 HA 0.02 0.11 0.24 -0.51 4.44 4.30 1sq9A1 PRO 51 HB2 0.23 -0.01 -0.12 -0.04 2.28 2.35 1sq9A1 PRO 51 HB3 -0.11 0.06 -0.07 -0.04 2.02 1.85 1sq9A1 PRO 51 HG2 0.06 0.03 -0.06 -0.04 2.03 2.02 1sq9A1 PRO 51 HG3 -0.18 0.08 0.02 -0.04 2.03 1.91 1sq9A1 PRO 51 HD2 0.06 0.08 0.25 -0.04 3.68 4.02 1sq9A1 PRO 51 HD3 -0.01 0.32 0.35 -0.04 3.65 4.27 1sq9A1 LYS 52 H 0.18 0.06 -0.36 -0.55 8.42 7.74 1sq9A1 LYS 52 HA 0.22 0.10 0.32 -0.75 4.32 4.20 1sq9A1 LYS 52 HB2 0.08 -0.07 0.00 -0.04 1.87 1.84 1sq9A1 LYS 52 HB3 0.03 0.05 -0.04 -0.04 1.79 1.80 1sq9A1 LYS 52 HG2 0.37 0.05 -0.03 -0.04 1.46 1.80 1sq9A1 LYS 52 HG3 0.22 -0.08 0.02 -0.04 1.46 1.58 1sq9A1 LYS 52 HD2 0.07 -0.06 -0.02 -0.04 1.69 1.63 1sq9A1 LYS 52 HD3 0.06 0.03 -0.03 -0.04 1.68 1.71 1sq9A1 LYS 52 HE2 0.17 -0.01 -0.12 -0.04 2.99 3.00 1sq9A1 LYS 52 HE3 0.10 -0.18 0.01 -0.04 2.99 2.88 1sq9A1 ASP 53 H 0.01 0.36 -0.23 -0.55 8.40 8.00 1sq9A1 ASP 53 HA -0.06 0.00 0.40 -0.75 4.63 4.21 1sq9A1 ASP 53 HB2 -0.02 0.15 0.12 -0.04 2.71 2.91 1sq9A1 ASP 53 HB3 -0.03 -0.02 0.02 -0.04 2.70 2.63 1sq9A1 LYS 54 H -0.04 0.28 -0.39 -0.55 8.42 7.71 1sq9A1 LYS 54 HA -0.24 0.20 0.92 -0.75 4.32 4.44 1sq9A1 LYS 54 HB2 -0.01 0.03 0.11 -0.04 1.87 1.96 1sq9A1 LYS 54 HB3 0.03 -0.07 0.18 -0.04 1.79 1.89 1sq9A1 LYS 54 HG2 0.01 0.06 -0.09 -0.04 1.46 1.40 1sq9A1 LYS 54 HG3 -0.02 -0.08 -0.20 -0.04 1.46 1.12 1sq9A1 LYS 54 HD2 -0.00 -0.02 -0.03 -0.04 1.69 1.60 1sq9A1 LYS 54 HD3 0.03 0.01 0.00 -0.04 1.68 1.69 1sq9A1 LYS 54 HE2 0.02 0.02 -0.02 -0.04 2.99 2.97 1sq9A1 LYS 54 HE3 0.00 -0.02 -0.04 -0.04 2.99 2.89 1sq9A1 SER 55 H -0.52 0.46 -0.22 -0.55 8.46 7.63 1sq9A1 SER 55 HA -0.58 0.29 1.03 -0.75 4.49 4.48 1sq9A1 SER 55 HB2 -1.55 -0.08 -0.02 -0.04 3.95 2.26 1sq9A1 SER 55 HB3 -0.62 0.05 -0.09 -0.04 3.93 3.22 1sq9A1 TYR 56 H -0.37 0.49 0.31 -0.55 8.29 8.16 1sq9A1 TYR 56 HA -0.12 0.15 0.93 -0.75 4.56 4.76 1sq9A1 TYR 56 HB2 -0.01 -0.08 0.06 -0.04 3.06 2.99 1sq9A1 TYR 56 HB3 0.08 0.06 0.05 -0.04 2.98 3.13 1sq9A1 TYR 56 HD2 -0.12 0.04 -0.02 -0.04 7.15 7.01 1sq9A1 TYR 56 HE2 -0.07 0.01 -0.07 -0.04 6.85 6.68 1sq9A1 SER 57 H -0.01 0.18 0.18 -0.55 8.46 8.26 1sq9A1 SER 57 HA -0.08 0.31 1.00 -0.75 4.49 4.96 1sq9A1 SER 57 HB2 -0.18 0.03 -0.01 -0.04 3.95 3.75 1sq9A1 SER 57 HB3 -0.07 -0.02 0.06 -0.04 3.93 3.87 1sq9A1 HIS 58 H -0.07 0.57 0.24 -0.55 8.41 8.61 1sq9A1 HIS 58 HA -0.28 0.11 0.70 -0.75 4.63 4.41 1sq9A1 HIS 58 HB2 -2.29 0.03 -0.29 -0.04 3.26 0.68 1sq9A1 HIS 58 HB3 -1.19 -0.08 -0.03 -0.04 3.20 1.86 1sq9A1 HIS 58 HD2 -0.73 -0.04 -0.29 -0.04 6.97 5.86 1sq9A1 HIS 58 HE1 0.02 -0.00 0.05 -0.04 7.75 7.77 1sq9A1 PHE 59 H -0.39 0.16 0.09 -0.55 8.34 7.64 1sq9A1 PHE 59 HA -1.03 0.05 0.48 -0.75 4.62 3.36 1sq9A1 PHE 59 HB2 -0.75 0.00 0.02 -0.04 3.15 2.38 1sq9A1 PHE 59 HB3 -0.45 0.01 0.08 -0.04 3.06 2.66 1sq9A1 PHE 59 HD2 -0.76 0.01 -0.20 -0.04 7.28 6.30 1sq9A1 PHE 59 HE2 -0.17 0.08 -0.16 -0.04 7.38 7.09 1sq9A1 PHE 59 HZ -0.17 -0.13 -0.12 -0.04 7.32 6.85 1sq9A1 VAL 60 H -1.10 0.56 0.30 -0.55 8.24 7.45 1sq9A1 VAL 60 HA -0.28 0.21 0.95 -0.75 4.13 4.25 1sq9A1 VAL 60 HB -0.29 0.06 0.05 -0.04 2.12 1.91 1sq9A1 VAL 60 HG13 0.03 -0.02 -0.25 -0.04 0.97 0.69 1sq9A1 VAL 60 HG23 -0.36 0.02 -0.22 -0.04 0.95 0.36 1sq9A1 HIS 61 H -0.70 0.37 0.23 -0.55 8.41 7.76 1sq9A1 HIS 61 HA -0.30 0.14 0.68 -0.75 4.63 4.39 1sq9A1 HIS 61 HB2 -0.15 0.14 -0.35 -0.04 3.26 2.86 1sq9A1 HIS 61 HB3 -0.13 -0.04 -0.05 -0.04 3.20 2.94 1sq9A1 HIS 61 HD2 -0.01 0.10 0.02 -0.04 6.97 7.04 1sq9A1 HIS 61 HE1 0.06 0.08 0.02 -0.04 7.75 7.87 1sq9A1 LYS 62 H -0.30 0.21 0.12 -0.55 8.42 7.90 1sq9A1 LYS 62 HA 0.26 0.15 0.34 -0.75 4.32 4.32 1sq9A1 LYS 62 HB2 0.10 0.06 0.10 -0.04 1.87 2.09 1sq9A1 LYS 62 HB3 0.15 0.01 0.12 -0.04 1.79 2.02 1sq9A1 LYS 62 HG2 -0.25 -0.08 0.08 -0.04 1.46 1.16 1sq9A1 LYS 62 HG3 0.05 0.05 -0.16 -0.04 1.46 1.36 1sq9A1 LYS 62 HD2 0.02 0.02 -0.01 -0.04 1.69 1.69 1sq9A1 LYS 62 HD3 -0.02 0.00 0.02 -0.04 1.68 1.64 1sq9A1 LYS 62 HE2 -0.00 -0.01 0.00 -0.04 2.99 2.93 1sq9A1 LYS 62 HE3 0.04 0.02 -0.02 -0.04 2.99 2.99 1sq9A1 SER 63 H 0.60 -0.01 -0.32 -0.55 8.46 8.19 1sq9A1 SER 63 HA 0.20 0.16 0.48 -0.75 4.49 4.58 1sq9A1 SER 63 HB2 0.27 0.05 0.08 -0.04 3.95 4.30 1sq9A1 SER 63 HB3 0.32 0.03 0.06 -0.04 3.93 4.30 1sq9A1 GLY 64 H 0.20 0.37 -0.34 -0.55 8.43 8.11 1sq9A1 GLY 64 HA2 0.20 -0.11 0.21 -0.51 4.01 3.80 1sq9A1 GLY 64 HA3 0.39 0.24 0.71 -0.51 4.01 4.84 1sq9A1 LEU 65 H 0.17 0.61 0.17 -0.55 8.37 8.77 1sq9A1 LEU 65 HA -0.29 0.22 0.97 -0.75 4.35 4.50 1sq9A1 LEU 65 HB2 -0.04 -0.11 -0.02 -0.04 1.64 1.44 1sq9A1 LEU 65 HB3 -0.17 0.08 -0.14 -0.04 1.64 1.36 1sq9A1 LEU 65 HG -0.07 -0.14 -0.31 -0.04 1.64 1.08 1sq9A1 LEU 65 HD13 -0.09 0.03 -0.34 -0.04 0.93 0.49 1sq9A1 LEU 65 HD23 -0.16 0.02 -0.34 -0.04 0.89 0.37 1sq9A1 HIS 66 H -1.00 0.57 0.23 -0.55 8.41 7.67 1sq9A1 HIS 66 HA -0.27 0.14 0.95 -0.75 4.63 4.70 1sq9A1 HIS 66 HB2 -0.97 0.05 0.01 -0.04 3.26 2.30 1sq9A1 HIS 66 HB3 -1.36 -0.04 -0.16 -0.04 3.20 1.60 1sq9A1 HIS 66 HD2 -1.83 -0.12 -0.35 -0.04 6.97 4.63 1sq9A1 HIS 66 HE1 -0.62 0.17 0.00 -0.04 7.75 7.25 1sq9A1 HIS 67 H -0.50 0.22 0.19 -0.55 8.41 7.77 1sq9A1 HIS 67 HA -0.19 0.20 0.64 -0.75 4.63 4.52 1sq9A1 HIS 67 HB2 -0.40 -0.00 0.10 -0.04 3.26 2.92 1sq9A1 HIS 67 HB3 -0.24 0.00 0.02 -0.04 3.20 2.93 1sq9A1 HIS 67 HD2 -0.17 0.00 0.17 -0.04 6.97 6.93 1sq9A1 HIS 67 HE1 -1.55 -0.01 -0.09 -0.04 7.75 6.05 1sq9A1 VAL 68 H -0.03 0.29 0.07 -0.55 8.24 8.02 1sq9A1 VAL 68 HA -0.05 0.33 0.69 -0.75 4.13 4.35 1sq9A1 VAL 68 HB -0.01 -0.02 -0.24 -0.04 2.12 1.81 1sq9A1 VAL 68 HG13 0.07 -0.03 -0.41 -0.04 0.97 0.56 1sq9A1 VAL 68 HG23 0.10 0.01 -0.23 -0.04 0.95 0.79 1sq9A1 ASP 69 H 0.06 0.64 0.31 -0.55 8.40 8.86 1sq9A1 ASP 69 HA 0.16 0.13 0.61 -0.75 4.63 4.77 1sq9A1 ASP 69 HB2 0.04 0.14 -0.07 -0.04 2.71 2.78 1sq9A1 ASP 69 HB3 0.05 -0.08 -0.02 -0.04 2.70 2.60 1sq9A1 VAL 70 H 0.21 0.24 0.19 -0.55 8.24 8.33 1sq9A1 VAL 70 HA 0.18 0.32 1.08 -0.75 4.13 4.96 1sq9A1 VAL 70 HB 0.16 -0.00 -0.27 -0.04 2.12 1.96 1sq9A1 VAL 70 HG13 -0.09 -0.03 -0.26 -0.04 0.97 0.55 1sq9A1 VAL 70 HG23 -0.14 -0.01 -0.40 -0.04 0.95 0.36 1sq9A1 LEU 71 H -0.50 0.73 0.28 -0.55 8.37 8.33 1sq9A1 LEU 71 HA -0.54 0.14 0.83 -0.75 4.35 4.02 1sq9A1 LEU 71 HB2 -2.46 0.01 0.01 -0.04 1.64 -0.84 1sq9A1 LEU 71 HB3 -1.52 0.03 0.20 -0.04 1.64 0.31 1sq9A1 LEU 71 HG -0.76 -0.02 -0.24 -0.04 1.64 0.58 1sq9A1 LEU 71 HD13 -0.88 -0.00 -0.02 -0.04 0.93 -0.01 1sq9A1 LEU 71 HD23 -1.30 -0.00 -0.08 -0.04 0.89 -0.53 1sq9A1 GLN 72 H -0.32 0.27 0.07 -0.55 8.47 7.95 1sq9A1 GLN 72 HA -0.31 0.27 1.08 -0.75 4.36 4.65 1sq9A1 GLN 72 HB2 -0.44 -0.04 0.05 -0.04 2.15 1.68 1sq9A1 GLN 72 HB3 -0.33 -0.04 0.25 -0.04 2.02 1.86 1sq9A1 GLN 72 HG2 -0.22 -0.00 -0.07 -0.04 2.40 2.07 1sq9A1 GLN 72 HG3 -0.23 0.14 -0.07 -0.04 2.39 2.20 1sq9A1 GLN 72 HE21 -0.23 0.01 -0.03 -0.04 6.97 6.68 1sq9A1 GLN 72 HE22 -0.20 0.06 -0.07 -0.04 7.69 7.44 1sq9A1 ALA 73 H -0.24 0.82 0.25 -0.55 8.40 8.69 1sq9A1 ALA 73 HA -0.02 0.08 0.81 -0.75 4.34 4.45 1sq9A1 ALA 73 HB3 0.09 0.00 0.04 -0.04 1.41 1.50 1sq9A1 ILE 74 H 0.12 0.24 0.15 -0.55 8.25 8.20 1sq9A1 ILE 74 HA 0.12 0.17 0.76 -0.75 4.18 4.46 1sq9A1 ILE 74 HB 0.10 0.02 0.20 -0.04 1.89 2.17 1sq9A1 ILE 74 HG12 0.02 0.03 -0.15 -0.04 1.49 1.35 1sq9A1 ILE 74 HG13 0.03 -0.03 -0.23 -0.04 1.21 0.93 1sq9A1 ILE 74 HG23 0.09 -0.03 -0.05 -0.04 0.93 0.90 1sq9A1 ILE 74 HD13 0.07 0.01 0.01 -0.04 0.88 0.93 1sq9A1 GLU 75 H 0.34 0.55 0.11 -0.55 8.60 9.05 1sq9A1 GLU 75 HA 0.20 0.15 0.99 -0.75 4.29 4.88 1sq9A1 GLU 75 HB2 0.46 -0.03 -0.07 -0.04 2.09 2.40 1sq9A1 GLU 75 HB3 0.65 0.09 0.13 -0.04 1.99 2.82 1sq9A1 GLU 75 HG2 0.39 0.01 -0.06 -0.04 2.34 2.63 1sq9A1 GLU 75 HG3 0.19 0.04 -0.17 -0.04 2.34 2.36 1sq9A1 ARG 76 H 0.11 0.21 0.09 -0.55 8.46 8.32 1sq9A1 ARG 76 HA 0.05 0.06 0.29 -0.75 4.34 3.98 1sq9A1 ARG 76 HB2 0.01 -0.05 -0.41 -0.04 1.90 1.41 1sq9A1 ARG 76 HB3 0.02 0.10 0.15 -0.04 1.80 2.02 1sq9A1 ARG 76 HG2 -0.03 0.03 0.07 -0.04 1.67 1.70 1sq9A1 ARG 76 HG3 -0.01 -0.03 0.04 -0.04 1.67 1.63 1sq9A1 ARG 76 HD2 -0.16 0.04 -0.04 -0.04 3.22 3.02 1sq9A1 ARG 76 HD3 -0.10 0.00 -0.02 -0.04 3.22 3.06 1sq9A1 ASP 77 H 0.12 0.02 -0.32 -0.55 8.40 7.67 1sq9A1 ASP 77 HA 0.10 -0.04 0.23 -0.75 4.63 4.16 1sq9A1 ASP 77 HB2 0.07 0.19 -0.06 -0.04 2.71 2.86 1sq9A1 ASP 77 HB3 0.07 0.02 0.15 -0.04 2.70 2.89 1sq9A1 ALA 78 H 0.20 -0.15 -0.08 -0.55 8.40 7.82 1sq9A1 ALA 78 HA 0.12 -0.00 0.26 -0.75 4.34 3.96 1sq9A1 ALA 78 HB3 0.25 0.12 0.14 -0.04 1.41 1.88 1sq9A1 PHE 79 H 0.40 0.04 0.02 -0.55 8.34 8.24 1sq9A1 PHE 79 HA 0.21 0.21 1.25 -0.75 4.62 5.53 1sq9A1 PHE 79 HB2 0.30 0.17 0.12 -0.04 3.15 3.70 1sq9A1 PHE 79 HB3 1.05 0.00 -0.01 -0.04 3.06 4.07 1sq9A1 PHE 79 HD2 0.41 -0.10 -0.36 -0.04 7.28 7.19 1sq9A1 PHE 79 HE2 0.13 -0.00 -0.01 -0.04 7.38 7.46 1sq9A1 PHE 79 HZ 0.07 -0.02 0.00 -0.04 7.32 7.33 1sq9A1 GLU 80 H -0.11 0.22 0.13 -0.55 8.60 8.29 1sq9A1 GLU 80 HA -0.08 0.09 0.54 -0.75 4.29 4.09 1sq9A1 GLU 80 HB2 -0.13 0.00 0.06 -0.04 2.09 1.99 1sq9A1 GLU 80 HB3 -0.19 0.03 0.17 -0.04 1.99 1.95 1sq9A1 GLU 80 HG2 -0.24 -0.02 -0.39 -0.04 2.34 1.66 1sq9A1 GLU 80 HG3 -0.17 -0.05 -0.07 -0.04 2.34 2.01 1sq9A1 LEU 81 H -0.22 0.49 0.26 -0.55 8.37 8.35 1sq9A1 LEU 81 HA -0.77 0.17 0.79 -0.75 4.35 3.79 1sq9A1 LEU 81 HB2 -1.08 0.08 -0.04 -0.04 1.64 0.56 1sq9A1 LEU 81 HB3 -0.18 -0.06 0.21 -0.04 1.64 1.56 1sq9A1 LEU 81 HG -0.01 -0.01 -0.03 -0.04 1.64 1.55 1sq9A1 LEU 81 HD13 -0.20 -0.02 -0.20 -0.04 0.93 0.47 1sq9A1 LEU 81 HD23 -0.38 0.02 -0.07 -0.04 0.89 0.42 1sq9A1 CYS 82 H -0.32 0.31 0.08 -0.55 8.50 8.03 1sq9A1 CYS 82 HA -0.28 0.32 1.17 -0.75 4.58 5.03 1sq9A1 CYS 82 HB2 -0.20 -0.07 -0.01 -0.04 2.97 2.65 1sq9A1 CYS 82 HB3 -0.11 0.22 0.23 -0.04 2.97 3.26 1sq9A1 LEU 83 H -0.36 0.82 0.34 -0.55 8.37 8.62 1sq9A1 LEU 83 HA -0.07 0.28 1.13 -0.75 4.35 4.93 1sq9A1 LEU 83 HB2 -0.34 -0.03 -0.16 -0.04 1.64 1.07 1sq9A1 LEU 83 HB3 -0.71 -0.07 0.08 -0.04 1.64 0.90 1sq9A1 LEU 83 HG 0.23 0.01 -0.40 -0.04 1.64 1.44 1sq9A1 LEU 83 HD13 0.08 0.06 -0.23 -0.04 0.93 0.79 1sq9A1 LEU 83 HD23 -0.48 -0.01 -0.19 -0.04 0.89 0.17 1sq9A1 VAL 84 H 0.13 0.74 0.33 -0.55 8.24 8.88 1sq9A1 VAL 84 HA 0.24 0.20 0.88 -0.75 4.13 4.70 1sq9A1 VAL 84 HB 0.22 0.01 0.10 -0.04 2.12 2.41 1sq9A1 VAL 84 HG13 0.15 -0.00 -0.29 -0.04 0.97 0.79 1sq9A1 VAL 84 HG23 0.20 -0.01 -0.19 -0.04 0.95 0.90 1sq9A1 ALA 85 H 0.29 0.64 0.36 -0.55 8.40 9.14 1sq9A1 ALA 85 HA -0.32 0.33 0.94 -0.75 4.34 4.53 1sq9A1 ALA 85 HB3 -0.37 -0.02 -0.06 -0.04 1.41 0.92 1sq9A1 THR 86 H -0.37 0.64 0.25 -0.55 8.28 8.24 1sq9A1 THR 86 HA -0.20 0.26 0.79 -0.75 4.39 4.50 1sq9A1 THR 86 HB -0.04 -0.04 -0.26 -0.04 4.32 3.94 1sq9A1 THR 86 HG23 -0.04 -0.01 -0.22 -0.04 1.22 0.91 1sq9A1 THR 87 H -0.35 0.42 0.26 -0.55 8.28 8.06 1sq9A1 THR 87 HA -0.30 0.38 1.16 -0.75 4.39 4.88 1sq9A1 THR 87 HB -0.26 0.18 -0.09 -0.04 4.32 4.11 1sq9A1 THR 87 HG23 -0.22 -0.03 -0.30 -0.04 1.22 0.63 1sq9A1 SER 88 H -0.24 0.50 0.24 -0.55 8.46 8.41 1sq9A1 SER 88 HA -0.33 0.26 0.91 -0.75 4.49 4.57 1sq9A1 SER 88 HB2 -0.14 0.00 0.09 -0.04 3.95 3.86 1sq9A1 SER 88 HB3 -0.22 0.03 -0.03 -0.04 3.93 3.67 1sq9A1 PHE 89 H 0.19 0.55 0.04 -0.55 8.34 8.56 1sq9A1 PHE 89 HA 0.35 0.13 0.43 -0.75 4.62 4.77 1sq9A1 PHE 89 HB2 0.12 0.20 0.09 -0.04 3.15 3.52 1sq9A1 PHE 89 HB3 0.12 -0.02 0.05 -0.04 3.06 3.17 1sq9A1 PHE 89 HD2 0.15 0.07 -0.04 -0.04 7.28 7.42 1sq9A1 PHE 89 HE2 0.08 -0.03 -0.12 -0.04 7.38 7.27 1sq9A1 PHE 89 HZ -0.97 -0.01 -0.07 -0.04 7.32 6.24 1sq9A1 SER 90 H 0.04 -0.02 -0.29 -0.55 8.46 7.64 1sq9A1 SER 90 HA 0.09 0.14 0.49 -0.75 4.49 4.45 1sq9A1 SER 90 HB2 -0.01 0.08 0.10 -0.04 3.95 4.07 1sq9A1 SER 90 HB3 0.05 -0.05 0.08 -0.04 3.93 3.97 1sq9A1 GLY 91 H 0.07 0.52 -0.53 -0.55 8.43 7.95 1sq9A1 GLY 91 HA2 0.15 0.24 0.29 -0.51 4.01 4.18 1sq9A1 GLY 91 HA3 0.06 0.13 0.72 -0.51 4.01 4.41 1sq9A1 ASP 92 H -0.11 -0.11 -0.19 -0.55 8.40 7.45 1sq9A1 ASP 92 HA 0.07 0.22 0.54 -0.75 4.63 4.70 1sq9A1 ASP 92 HB2 -0.25 -0.14 0.03 -0.04 2.71 2.31 1sq9A1 ASP 92 HB3 -0.08 0.03 -0.08 -0.04 2.70 2.53 1sq9A1 LEU 93 H -0.02 0.22 0.12 -0.55 8.37 8.15 1sq9A1 LEU 93 HA -0.33 0.24 0.83 -0.75 4.35 4.33 1sq9A1 LEU 93 HB2 -0.53 0.05 -0.10 -0.04 1.64 1.02 1sq9A1 LEU 93 HB3 -0.44 -0.03 0.10 -0.04 1.64 1.24 1sq9A1 LEU 93 HG -0.76 -0.06 -0.25 -0.04 1.64 0.53 1sq9A1 LEU 93 HD13 -0.71 0.02 -0.22 -0.04 0.93 -0.02 1sq9A1 LEU 93 HD23 -0.94 -0.01 -0.17 -0.04 0.89 -0.27 1sq9A1 LEU 94 H -0.37 0.80 0.26 -0.55 8.37 8.51 1sq9A1 LEU 94 HA -0.25 0.14 0.82 -0.75 4.35 4.30 1sq9A1 LEU 94 HB2 -0.04 0.01 -0.04 -0.04 1.64 1.52 1sq9A1 LEU 94 HB3 -0.11 0.02 -0.05 -0.04 1.64 1.46 1sq9A1 LEU 94 HG 0.04 0.05 -0.13 -0.04 1.64 1.56 1sq9A1 LEU 94 HD13 -0.05 0.00 -0.24 -0.04 0.93 0.61 1sq9A1 LEU 94 HD23 -0.12 -0.02 -0.28 -0.04 0.89 0.42 1sq9A1 PHE 95 H -0.20 0.23 0.24 -0.55 8.34 8.05 1sq9A1 PHE 95 HA -0.05 0.41 1.11 -0.75 4.62 5.34 1sq9A1 PHE 95 HB2 -0.16 0.14 0.17 -0.04 3.15 3.25 1sq9A1 PHE 95 HB3 -0.06 -0.00 -0.06 -0.04 3.06 2.89 1sq9A1 PHE 95 HD2 -0.06 0.04 -0.08 -0.04 7.28 7.14 1sq9A1 PHE 95 HE2 -0.43 -0.00 -0.17 -0.04 7.38 6.74 1sq9A1 PHE 95 HZ -0.78 -0.01 -0.22 -0.04 7.32 6.27 1sq9A1 TYR 96 H 0.22 0.64 0.29 -0.55 8.29 8.88 1sq9A1 TYR 96 HA 0.06 0.33 0.94 -0.75 4.56 5.14 1sq9A1 TYR 96 HB2 0.09 -0.06 -0.03 -0.04 3.06 3.02 1sq9A1 TYR 96 HB3 0.07 0.00 -0.20 -0.04 2.98 2.81 1sq9A1 TYR 96 HD2 -0.01 -0.02 -0.42 -0.04 7.15 6.66 1sq9A1 TYR 96 HE2 0.03 -0.01 -0.18 -0.04 6.85 6.65 1sq9A1 ARG 97 H 0.05 0.66 0.28 -0.55 8.46 8.89 1sq9A1 ARG 97 HA -0.05 0.17 0.88 -0.75 4.34 4.58 1sq9A1 ARG 97 HB2 -0.04 -0.02 0.05 -0.04 1.90 1.85 1sq9A1 ARG 97 HB3 -0.04 -0.03 0.13 -0.04 1.80 1.81 1sq9A1 ARG 97 HG2 -0.17 0.05 -0.35 -0.04 1.67 1.17 1sq9A1 ARG 97 HG3 -0.21 -0.03 0.02 -0.04 1.67 1.41 1sq9A1 ARG 97 HD2 -0.14 -0.01 -0.04 -0.04 3.22 2.99 1sq9A1 ARG 97 HD3 -0.10 -0.02 -0.09 -0.04 3.22 2.96 1sq9A1 ILE 98 H -0.11 0.66 0.34 -0.55 8.25 8.60 1sq9A1 ILE 98 HA -0.35 0.31 0.92 -0.75 4.18 4.30 1sq9A1 ILE 98 HB -0.02 -0.08 0.09 -0.04 1.89 1.84 1sq9A1 ILE 98 HG12 -0.03 0.06 -0.10 -0.04 1.49 1.38 1sq9A1 ILE 98 HG13 -0.05 -0.06 -0.17 -0.04 1.21 0.89 1sq9A1 ILE 98 HG23 -0.65 0.00 -0.19 -0.04 0.93 0.06 1sq9A1 ILE 98 HD13 -0.49 0.01 -0.28 -0.04 0.88 0.08 1sq9A1 THR 99 H -0.26 0.56 0.33 -0.55 8.28 8.36 1sq9A1 THR 99 HA -0.17 0.18 0.88 -0.75 4.39 4.52 1sq9A1 THR 99 HB -0.12 0.00 0.09 -0.04 4.32 4.26 1sq9A1 THR 99 HG23 -0.15 0.00 -0.18 -0.04 1.22 0.85 1sq9A1 ARG 100 H -0.13 0.22 0.13 -0.55 8.46 8.12 1sq9A1 ARG 100 HA -0.21 0.33 0.86 -0.75 4.34 4.57 1sq9A1 ARG 100 HB2 -0.11 0.00 -0.07 -0.04 1.90 1.69 1sq9A1 ARG 100 HB3 -0.14 0.01 -0.15 -0.04 1.80 1.47 1sq9A1 ARG 100 HG2 -0.20 0.09 -0.46 -0.04 1.67 1.06 1sq9A1 ARG 100 HG3 -0.13 -0.07 -0.23 -0.04 1.67 1.20 1sq9A1 ARG 100 HD2 -0.05 -0.04 -0.13 -0.04 3.22 2.96 1sq9A1 ARG 100 HD3 -0.08 -0.01 -0.08 -0.04 3.22 3.01 1sq9A1 GLU 101 H -0.13 0.66 0.07 -0.55 8.60 8.65 1sq9A1 GLU 101 HA -0.06 0.07 0.41 -0.75 4.29 3.96 1sq9A1 GLU 101 HB2 -0.07 0.21 0.11 -0.04 2.09 2.30 1sq9A1 GLU 101 HB3 -0.06 -0.32 0.14 -0.04 1.99 1.72 1sq9A1 GLU 101 HG2 -0.03 -0.12 -0.06 -0.04 2.34 2.10 1sq9A1 GLU 101 HG3 -0.03 0.03 0.08 -0.04 2.34 2.38 1sq9A1 ASP 102 H -0.03 0.16 0.18 -0.55 8.40 8.16 1sq9A1 ASP 102 HA -0.03 0.10 0.41 -0.75 4.63 4.36 1sq9A1 ASP 102 HB2 -0.01 -0.10 0.05 -0.04 2.71 2.60 1sq9A1 ASP 102 HB3 -0.01 0.07 -0.01 -0.04 2.70 2.71 1sq9A1 GLU 103 H -0.02 -0.09 -0.28 -0.55 8.60 7.65 1sq9A1 GLU 103 HA -0.03 0.12 0.35 -0.75 4.29 3.98 1sq9A1 GLU 103 HB2 -0.01 -0.04 -0.25 -0.04 2.09 1.75 1sq9A1 GLU 103 HB3 -0.01 -0.02 0.19 -0.04 1.99 2.11 1sq9A1 GLU 103 HG2 -0.01 0.07 0.16 -0.04 2.34 2.51 1sq9A1 GLU 103 HG3 -0.01 -0.05 0.10 -0.04 2.34 2.34 1sq9A1 THR 104 H -0.03 0.28 0.08 -0.55 8.28 8.06 1sq9A1 THR 104 HA -0.01 0.23 0.74 -0.75 4.39 4.61 1sq9A1 THR 104 HB -0.04 -0.13 0.07 -0.04 4.32 4.19 1sq9A1 THR 104 HG23 -0.00 0.04 0.08 -0.04 1.22 1.30 1sq9A1 LYS 105 H -0.05 0.22 0.06 -0.55 8.42 8.10 1sq9A1 LYS 105 HA -0.07 0.04 0.25 -0.75 4.32 3.79 1sq9A1 LYS 105 HB2 0.01 0.37 -0.02 -0.04 1.87 2.18 1sq9A1 LYS 105 HB3 0.01 -0.01 0.10 -0.04 1.79 1.85 1sq9A1 LYS 105 HG2 -0.01 -0.02 -0.28 -0.04 1.46 1.11 1sq9A1 LYS 105 HG3 0.00 0.02 -0.08 -0.04 1.46 1.36 1sq9A1 LYS 105 HD2 -0.02 -0.00 0.02 -0.04 1.69 1.64 1sq9A1 LYS 105 HD3 -0.04 -0.01 -0.02 -0.04 1.68 1.56 1sq9A1 LYS 105 HE2 -0.02 0.01 -0.05 -0.04 2.99 2.89 1sq9A1 LYS 105 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.92 1sq9A1 LYS 106 H -0.07 -0.11 -0.82 -0.55 8.42 6.87 1sq9A1 LYS 106 HA -0.27 0.12 0.40 -0.75 4.32 3.81 1sq9A1 LYS 106 HB2 -0.02 0.09 0.05 -0.04 1.87 1.96 1sq9A1 LYS 106 HB3 -0.07 -0.18 0.07 -0.04 1.79 1.57 1sq9A1 LYS 106 HG2 -0.03 -0.05 -0.08 -0.04 1.46 1.26 1sq9A1 LYS 106 HG3 -0.12 0.06 -0.56 -0.04 1.46 0.80 1sq9A1 LYS 106 HD2 0.02 0.14 -0.00 -0.04 1.69 1.81 1sq9A1 LYS 106 HD3 0.02 -0.01 0.07 -0.04 1.68 1.72 1sq9A1 LYS 106 HE2 0.10 0.03 0.04 -0.04 2.99 3.12 1sq9A1 LYS 106 HE3 0.04 -0.04 0.02 -0.04 2.99 2.97 1sq9A1 VAL 107 H -1.22 0.13 0.16 -0.55 8.24 6.76 1sq9A1 VAL 107 HA -0.43 0.23 0.68 -0.75 4.13 3.86 1sq9A1 VAL 107 HB -0.73 -0.05 0.06 -0.04 2.12 1.35 1sq9A1 VAL 107 HG13 -0.85 -0.01 -0.28 -0.04 0.97 -0.21 1sq9A1 VAL 107 HG23 -0.67 0.02 -0.08 -0.04 0.95 0.18 1sq9A1 ILE 108 H -0.30 0.74 0.32 -0.55 8.25 8.46 1sq9A1 ILE 108 HA -0.02 0.15 0.84 -0.75 4.18 4.40 1sq9A1 ILE 108 HB -0.11 -0.07 -0.04 -0.04 1.89 1.63 1sq9A1 ILE 108 HG12 -0.05 0.11 -0.30 -0.04 1.49 1.20 1sq9A1 ILE 108 HG13 -0.10 -0.01 -0.29 -0.04 1.21 0.78 1sq9A1 ILE 108 HG23 -0.01 0.00 -0.19 -0.04 0.93 0.69 1sq9A1 ILE 108 HD13 -0.02 -0.01 -0.09 -0.04 0.88 0.72 1sq9A1 PHE 109 H 0.17 0.21 0.10 -0.55 8.34 8.27 1sq9A1 PHE 109 HA -0.15 0.25 0.84 -0.75 4.62 4.81 1sq9A1 PHE 109 HB2 -0.94 -0.01 0.08 -0.04 3.15 2.24 1sq9A1 PHE 109 HB3 -0.61 -0.01 -0.14 -0.04 3.06 2.27 1sq9A1 PHE 109 HD2 -0.28 -0.00 -0.20 -0.04 7.28 6.76 1sq9A1 PHE 109 HE2 -0.12 -0.01 -0.29 -0.04 7.38 6.92 1sq9A1 PHE 109 HZ -0.13 0.06 -0.29 -0.04 7.32 6.92 1sq9A1 GLU 110 H 0.06 0.67 0.21 -0.55 8.60 8.99 1sq9A1 GLU 110 HA 0.10 0.18 1.04 -0.75 4.29 4.85 1sq9A1 GLU 110 HB2 0.03 -0.00 -0.05 -0.04 2.09 2.02 1sq9A1 GLU 110 HB3 0.01 -0.01 0.12 -0.04 1.99 2.07 1sq9A1 GLU 110 HG2 0.02 0.09 -0.47 -0.04 2.34 1.95 1sq9A1 GLU 110 HG3 0.04 0.00 -0.01 -0.04 2.34 2.33 1sq9A1 LYS 111 H 0.11 0.15 0.10 -0.55 8.42 8.23 1sq9A1 LYS 111 HA -0.52 0.25 0.66 -0.75 4.32 3.96 1sq9A1 LYS 111 HB2 0.11 0.00 0.11 -0.04 1.87 2.05 1sq9A1 LYS 111 HB3 0.00 -0.04 0.11 -0.04 1.79 1.83 1sq9A1 LYS 111 HG2 -0.15 -0.01 -0.15 -0.04 1.46 1.11 1sq9A1 LYS 111 HG3 -0.56 0.03 0.06 -0.04 1.46 0.95 1sq9A1 LYS 111 HD2 0.11 0.02 0.01 -0.04 1.69 1.79 1sq9A1 LYS 111 HD3 0.02 -0.03 -0.03 -0.04 1.68 1.61 1sq9A1 LYS 111 HE2 -0.00 -0.00 -0.02 -0.04 2.99 2.93 1sq9A1 LYS 111 HE3 0.05 0.00 -0.01 -0.04 2.99 2.99 1sq9A1 LEU 112 H -0.17 0.62 0.28 -0.55 8.37 8.55 1sq9A1 LEU 112 HA -0.02 0.21 0.97 -0.75 4.35 4.75 1sq9A1 LEU 112 HB2 -0.00 -0.09 -0.06 -0.04 1.64 1.45 1sq9A1 LEU 112 HB3 -0.02 0.06 -0.15 -0.04 1.64 1.49 1sq9A1 LEU 112 HG -0.01 0.05 -0.19 -0.04 1.64 1.45 1sq9A1 LEU 112 HD13 0.04 -0.01 -0.16 -0.04 0.93 0.75 1sq9A1 LEU 112 HD23 0.01 0.05 -0.20 -0.04 0.89 0.71 1sq9A1 ASP 113 H -0.01 0.23 0.04 -0.55 8.40 8.11 1sq9A1 ASP 113 HA 0.00 0.06 0.71 -0.75 4.63 4.65 1sq9A1 ASP 113 HB2 0.00 0.00 0.04 -0.04 2.71 2.72 1sq9A1 ASP 113 HB3 0.00 0.02 0.18 -0.04 2.70 2.87 1sq9A1 LEU 114 H -0.06 0.15 0.14 -0.55 8.37 8.06 1sq9A1 LEU 114 HA -0.10 0.27 0.90 -0.75 4.35 4.67 1sq9A1 LEU 114 HB2 -0.73 0.01 -0.08 -0.04 1.64 0.80 1sq9A1 LEU 114 HB3 -0.39 -0.06 -0.09 -0.04 1.64 1.06 1sq9A1 LEU 114 HG -0.27 0.04 -0.43 -0.04 1.64 0.94 1sq9A1 LEU 114 HD13 -0.70 -0.01 -0.25 -0.04 0.93 -0.07 1sq9A1 LEU 114 HD23 -0.07 0.03 -0.42 -0.04 0.89 0.38 1sq9A1 LEU 115 H -0.03 0.02 0.08 -0.55 8.37 7.90 1sq9A1 LEU 115 HA 0.01 0.15 0.71 -0.75 4.35 4.47 1sq9A1 LEU 115 HB2 0.06 0.01 -0.00 -0.04 1.64 1.67 1sq9A1 LEU 115 HB3 0.12 0.01 -0.01 -0.04 1.64 1.71 1sq9A1 LEU 115 HG 0.04 -0.09 -0.02 -0.04 1.64 1.53 1sq9A1 LEU 115 HD13 -0.02 0.03 -0.04 -0.04 0.93 0.86 1sq9A1 LEU 115 HD23 -0.30 0.01 -0.15 -0.04 0.89 0.41 1sq9A1 ASP 116 H 0.14 0.10 0.17 -0.55 8.40 8.26 1sq9A1 ASP 116 HA 0.06 0.20 0.57 -0.75 4.63 4.71 1sq9A1 ASP 116 HB2 0.07 -0.03 0.16 -0.04 2.71 2.87 1sq9A1 ASP 116 HB3 0.09 0.14 0.12 -0.04 2.70 3.02 1sq9A1 SER 117 H 0.05 0.19 0.15 -0.55 8.46 8.31 1sq9A1 SER 117 HA 0.04 0.14 0.36 -0.75 4.49 4.28 1sq9A1 SER 117 HB2 0.02 0.06 0.04 -0.04 3.95 4.04 1sq9A1 SER 117 HB3 0.03 0.05 0.12 -0.04 3.93 4.09 1sq9A1 ASP 118 H 0.05 0.05 -0.21 -0.55 8.40 7.74 1sq9A1 ASP 118 HA -0.02 0.16 0.46 -0.75 4.63 4.48 1sq9A1 ASP 118 HB2 0.06 -0.03 0.05 -0.04 2.71 2.75 1sq9A1 ASP 118 HB3 0.03 0.06 0.01 -0.04 2.70 2.76 1sq9A1 MET 119 H 0.12 0.07 -0.28 -0.55 8.47 7.83 1sq9A1 MET 119 HA 0.23 0.06 0.30 -0.75 4.52 4.37 1sq9A1 MET 119 HB2 0.29 -0.09 0.08 -0.04 2.15 2.39 1sq9A1 MET 119 HB3 0.25 0.14 0.05 -0.04 2.03 2.42 1sq9A1 MET 119 HG2 0.63 -0.03 -0.04 -0.04 2.63 3.14 1sq9A1 MET 119 HG3 0.61 0.05 -0.11 -0.04 2.56 3.07 1sq9A1 MET 119 HE3 0.31 -0.01 -0.06 -0.04 2.10 2.30 1sq9A1 LYS 120 H 0.08 0.24 -0.48 -0.55 8.42 7.71 1sq9A1 LYS 120 HA 0.18 0.07 0.39 -0.75 4.32 4.21 1sq9A1 LYS 120 HB2 0.04 0.14 0.03 -0.04 1.87 2.04 1sq9A1 LYS 120 HB3 0.05 -0.03 0.06 -0.04 1.79 1.84 1sq9A1 LYS 120 HG2 0.10 -0.04 -0.05 -0.04 1.46 1.43 1sq9A1 LYS 120 HG3 0.09 0.17 -0.13 -0.04 1.46 1.55 1sq9A1 LYS 120 HD2 0.05 -0.05 -0.11 -0.04 1.69 1.54 1sq9A1 LYS 120 HD3 0.05 -0.01 -0.04 -0.04 1.68 1.64 1sq9A1 LYS 120 HE2 0.05 -0.04 -0.03 -0.04 2.99 2.92 1sq9A1 LYS 120 HE3 0.05 0.15 -0.19 -0.04 2.99 2.96 1sq9A1 LYS 121 H -0.14 0.35 -0.52 -0.55 8.42 7.56 1sq9A1 LYS 121 HA -0.07 0.07 0.51 -0.75 4.32 4.07 1sq9A1 LYS 121 HB2 -0.28 0.13 0.07 -0.04 1.87 1.74 1sq9A1 LYS 121 HB3 -0.13 -0.07 0.06 -0.04 1.79 1.61 1sq9A1 LYS 121 HG2 -0.04 -0.03 0.02 -0.04 1.46 1.36 1sq9A1 LYS 121 HG3 -0.06 0.10 0.05 -0.04 1.46 1.52 1sq9A1 LYS 121 HD2 -0.08 0.01 0.04 -0.04 1.69 1.62 1sq9A1 LYS 121 HD3 -0.04 -0.03 0.01 -0.04 1.68 1.58 1sq9A1 LYS 121 HE2 -0.02 -0.05 -0.06 -0.04 2.99 2.82 1sq9A1 LYS 121 HE3 -0.01 -0.04 -0.02 -0.04 2.99 2.88 1sq9A1 HIS 122 H -0.31 0.32 -0.31 -0.55 8.41 7.56 1sq9A1 HIS 122 HA -0.17 0.04 0.56 -0.75 4.63 4.30 1sq9A1 HIS 122 HB2 -1.14 0.11 -0.05 -0.04 3.26 2.14 1sq9A1 HIS 122 HB3 -0.62 -0.13 -0.03 -0.04 3.20 2.37 1sq9A1 HIS 122 HD2 -0.06 0.02 0.03 -0.04 6.97 6.92 1sq9A1 HIS 122 HE1 0.08 -0.02 -0.08 -0.04 7.75 7.69 1sq9A1 SER 123 H -0.11 0.03 0.13 -0.55 8.46 7.96 1sq9A1 SER 123 HA -0.04 0.28 0.91 -0.75 4.49 4.88 1sq9A1 SER 123 HB2 0.00 0.11 0.03 -0.04 3.95 4.05 1sq9A1 SER 123 HB3 0.01 -0.17 0.21 -0.04 3.93 3.93 1sq9A1 PHE 124 H 0.08 0.77 0.19 -0.55 8.34 8.84 1sq9A1 PHE 124 HA 0.08 0.03 0.68 -0.75 4.62 4.65 1sq9A1 PHE 124 HB2 -0.05 0.05 -0.15 -0.04 3.15 2.96 1sq9A1 PHE 124 HB3 -0.04 0.03 -0.14 -0.04 3.06 2.87 1sq9A1 PHE 124 HD2 -0.03 0.14 -0.14 -0.04 7.28 7.21 1sq9A1 PHE 124 HE2 -0.48 -0.00 -0.16 -0.04 7.38 6.70 1sq9A1 PHE 124 HZ 0.02 -0.05 -0.08 -0.04 7.32 7.18 1sq9A1 TRP 125 H 0.29 0.64 0.16 -0.55 7.97 8.51 1sq9A1 TRP 125 HA 0.12 0.20 0.91 -0.75 4.62 5.09 1sq9A1 TRP 125 HB2 0.01 -0.07 -0.21 -0.04 3.23 2.92 1sq9A1 TRP 125 HB3 -0.20 -0.02 0.00 -0.04 3.23 2.97 1sq9A1 TRP 125 HD1 -0.40 0.03 -0.02 -0.04 7.22 6.78 1sq9A1 TRP 125 HE1 -0.04 0.19 0.10 -0.04 10.20 10.41 1sq9A1 TRP 125 HE3 -0.22 0.07 -0.06 -0.04 7.59 7.34 1sq9A1 TRP 125 HZ2 -0.02 0.03 0.00 -0.04 7.44 7.42 1sq9A1 TRP 125 HZ3 -0.62 -0.02 -0.05 -0.04 7.13 6.40 1sq9A1 TRP 125 HH2 -0.22 -0.04 -0.03 -0.04 7.19 6.86 1sq9A1 ALA 126 H 0.03 0.12 0.07 -0.55 8.40 8.07 1sq9A1 ALA 126 HA -1.40 0.16 0.51 -0.75 4.34 2.86 1sq9A1 ALA 126 HB3 -0.17 0.06 -0.05 -0.04 1.41 1.21 1sq9A1 LEU 127 H -0.29 0.29 0.22 -0.55 8.37 8.05 1sq9A1 LEU 127 HA -0.14 0.25 0.86 -0.75 4.35 4.57 1sq9A1 LEU 127 HB2 -0.34 -0.01 -0.02 -0.04 1.64 1.23 1sq9A1 LEU 127 HB3 -0.28 0.05 -0.32 -0.04 1.64 1.05 1sq9A1 LEU 127 HG -0.21 -0.04 -0.11 -0.04 1.64 1.25 1sq9A1 LEU 127 HD13 -0.33 -0.01 -0.43 -0.04 0.93 0.12 1sq9A1 LEU 127 HD23 -0.32 0.03 -0.40 -0.04 0.89 0.15 1sq9A1 LYS 128 H -0.15 0.68 0.28 -0.55 8.42 8.67 1sq9A1 LYS 128 HA -0.05 0.06 0.51 -0.75 4.32 4.08 1sq9A1 LYS 128 HB2 0.02 0.17 -0.06 -0.04 1.87 1.96 1sq9A1 LYS 128 HB3 0.04 -0.10 -0.05 -0.04 1.79 1.64 1sq9A1 LYS 128 HG2 0.12 -0.13 0.09 -0.04 1.46 1.49 1sq9A1 LYS 128 HG3 0.13 0.26 -0.05 -0.04 1.46 1.75 1sq9A1 LYS 128 HD2 0.10 -0.04 0.28 -0.04 1.69 1.98 1sq9A1 LYS 128 HD3 0.10 0.05 0.23 -0.04 1.68 2.02 1sq9A1 LYS 128 HE2 0.16 -0.02 0.21 -0.04 2.99 3.30 1sq9A1 LYS 128 HE3 0.16 -0.02 0.19 -0.04 2.99 3.28 1sq9A1 TRP 129 H 0.14 0.12 0.15 -0.55 7.97 7.83 1sq9A1 TRP 129 HA 0.01 0.15 0.78 -0.75 4.62 4.82 1sq9A1 TRP 129 HB2 -0.02 0.01 0.10 -0.04 3.23 3.28 1sq9A1 TRP 129 HB3 -0.06 -0.03 -0.04 -0.04 3.23 3.06 1sq9A1 TRP 129 HD1 -0.04 -0.08 -0.46 -0.04 7.22 6.60 1sq9A1 TRP 129 HE1 -0.08 0.10 -0.12 -0.04 10.20 10.06 1sq9A1 TRP 129 HE3 -0.06 0.22 -0.08 -0.04 7.59 7.64 1sq9A1 TRP 129 HZ2 -0.05 0.02 -0.30 -0.04 7.44 7.08 1sq9A1 TRP 129 HZ3 -0.16 -0.02 -0.28 -0.04 7.13 6.63 1sq9A1 TRP 129 HH2 -0.46 -0.00 -0.20 -0.04 7.19 6.48 1sq9A1 GLY 130 H 0.34 0.95 0.30 -0.55 8.43 9.48 1sq9A1 GLY 130 HA2 0.16 0.16 0.88 -0.51 4.01 4.71 1sq9A1 GLY 130 HA3 0.16 0.02 0.32 -0.51 4.01 3.99 1sq9A1 ALA 131 H 0.13 0.17 0.03 -0.55 8.40 8.18 1sq9A1 ALA 131 HA 0.17 0.01 0.63 -0.75 4.34 4.39 1sq9A1 ALA 131 HB3 -0.00 0.00 0.10 -0.04 1.41 1.47 1sq9A1 SER 132 H 0.70 0.01 0.15 -0.55 8.46 8.77 1sq9A1 SER 132 HA 0.13 -0.03 0.29 -0.75 4.49 4.13 1sq9A1 SER 132 HB2 0.11 0.10 -0.03 -0.04 3.95 4.09 1sq9A1 SER 132 HB3 0.10 0.04 0.13 -0.04 3.93 4.16 1sq9A1 ASN 133 H 0.10 0.09 -0.31 -0.55 8.53 7.86 1sq9A1 ASN 133 HA 0.04 0.11 0.57 -0.75 4.76 4.73 1sq9A1 ASN 133 HB2 0.09 0.02 -0.15 -0.04 2.88 2.80 1sq9A1 ASN 133 HB3 0.05 -0.04 0.06 -0.04 2.79 2.82 1sq9A1 ASN 133 HD21 0.03 0.01 0.03 -0.04 7.03 7.06 1sq9A1 ASN 133 HD22 0.05 -0.06 -0.11 -0.04 7.74 7.58 1sq9A1 SER 138 HA -0.08 -0.11 0.42 -0.75 4.49 3.96 1sq9A1 SER 138 HB2 0.05 -0.02 0.06 -0.04 3.95 4.00 1sq9A1 SER 138 HB3 0.04 -0.01 -0.04 -0.04 3.93 3.88 1sq9A1 HIS 139 H -0.13 0.09 0.22 -0.55 8.41 8.05 1sq9A1 HIS 139 HA 0.12 0.06 0.57 -0.75 4.63 4.62 1sq9A1 HIS 139 HB2 0.27 0.04 0.12 -0.04 3.26 3.65 1sq9A1 HIS 139 HB3 0.15 0.02 0.06 -0.04 3.20 3.39 1sq9A1 HIS 139 HD2 0.24 0.02 -0.02 -0.04 6.97 7.17 1sq9A1 HIS 139 HE1 0.03 0.06 0.11 -0.04 7.75 7.91 1sq9A1 ARG 140 H 0.33 0.44 0.34 -0.55 8.46 9.01 1sq9A1 ARG 140 HA 0.26 0.31 1.05 -0.75 4.34 5.21 1sq9A1 ARG 140 HB2 0.17 0.08 0.09 -0.04 1.90 2.20 1sq9A1 ARG 140 HB3 0.17 -0.09 -0.02 -0.04 1.80 1.82 1sq9A1 ARG 140 HG2 0.09 -0.05 -0.05 -0.04 1.67 1.63 1sq9A1 ARG 140 HG3 0.13 -0.00 0.01 -0.04 1.67 1.76 1sq9A1 ARG 140 HD2 0.14 0.08 0.04 -0.04 3.22 3.44 1sq9A1 ARG 140 HD3 0.12 0.12 -0.20 -0.04 3.22 3.22 1sq9A1 LEU 141 H 0.30 0.62 0.30 -0.55 8.37 9.04 1sq9A1 LEU 141 HA -0.04 0.17 0.93 -0.75 4.35 4.65 1sq9A1 LEU 141 HB2 -0.51 -0.03 -0.14 -0.04 1.64 0.92 1sq9A1 LEU 141 HB3 0.11 -0.05 -0.03 -0.04 1.64 1.62 1sq9A1 LEU 141 HG -0.05 0.04 -0.44 -0.04 1.64 1.14 1sq9A1 LEU 141 HD13 -1.16 0.02 -0.18 -0.04 0.93 -0.44 1sq9A1 LEU 141 HD23 -0.72 -0.01 -0.22 -0.04 0.89 -0.11 1sq9A1 VAL 142 H -0.01 0.63 0.30 -0.55 8.24 8.61 1sq9A1 VAL 142 HA 0.16 0.43 1.09 -0.75 4.13 5.06 1sq9A1 VAL 142 HB 0.04 0.03 0.03 -0.04 2.12 2.18 1sq9A1 VAL 142 HG13 0.07 -0.01 -0.18 -0.04 0.97 0.81 1sq9A1 VAL 142 HG23 0.04 0.02 -0.17 -0.04 0.95 0.80 1sq9A1 ALA 143 H 0.18 0.51 0.35 -0.55 8.40 8.89 1sq9A1 ALA 143 HA 0.02 0.22 0.70 -0.75 4.34 4.54 1sq9A1 ALA 143 HB3 0.15 -0.01 -0.06 -0.04 1.41 1.45 1sq9A1 THR 144 H 0.08 0.51 0.26 -0.55 8.28 8.59 1sq9A1 THR 144 HA 0.17 0.32 1.17 -0.75 4.39 5.30 1sq9A1 THR 144 HB -0.06 0.07 0.13 -0.04 4.32 4.43 1sq9A1 THR 144 HG23 -0.09 0.00 -0.20 -0.04 1.22 0.89 1sq9A1 ASP 145 H 0.15 0.47 0.29 -0.55 8.40 8.76 1sq9A1 ASP 145 HA 0.12 0.22 1.06 -0.75 4.63 5.27 1sq9A1 ASP 145 HB2 -0.12 0.12 0.11 -0.04 2.71 2.79 1sq9A1 ASP 145 HB3 -0.09 0.05 -0.12 -0.04 2.70 2.50 1sq9A1 VAL 146 H 0.09 0.70 0.29 -0.55 8.24 8.77 1sq9A1 VAL 146 HA 0.19 0.07 0.41 -0.75 4.13 4.04 1sq9A1 VAL 146 HB 0.09 -0.01 0.08 -0.04 2.12 2.24 1sq9A1 VAL 146 HG13 0.22 0.07 -0.07 -0.04 0.97 1.16 1sq9A1 VAL 146 HG23 0.04 0.02 -0.03 -0.04 0.95 0.94 1sq9A1 LYS 147 H 0.05 0.02 -0.27 -0.55 8.42 7.67 1sq9A1 LYS 147 HA 0.05 0.22 0.60 -0.75 4.32 4.43 1sq9A1 LYS 147 HB2 0.03 -0.06 0.03 -0.04 1.87 1.83 1sq9A1 LYS 147 HB3 0.02 0.04 0.10 -0.04 1.79 1.91 1sq9A1 LYS 147 HG2 0.02 0.07 -0.04 -0.04 1.46 1.47 1sq9A1 LYS 147 HG3 0.03 -0.08 -0.04 -0.04 1.46 1.33 1sq9A1 LYS 147 HD2 0.05 -0.03 0.02 -0.04 1.69 1.69 1sq9A1 LYS 147 HD3 0.03 0.02 0.01 -0.04 1.68 1.69 1sq9A1 LYS 147 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 1sq9A1 LYS 147 HE3 0.02 -0.01 0.02 -0.04 2.99 2.99 1sq9A1 GLY 148 H 0.05 0.36 -0.29 -0.55 8.43 8.01 1sq9A1 GLY 148 HA2 0.19 0.05 0.36 -0.51 4.01 4.10 1sq9A1 GLY 148 HA3 0.16 0.18 0.90 -0.51 4.01 4.74 1sq9A1 THR 149 H 0.02 -0.04 -0.05 -0.55 8.28 7.66 1sq9A1 THR 149 HA -0.10 0.26 0.69 -0.75 4.39 4.49 1sq9A1 THR 149 HB -0.17 -0.09 -0.01 -0.04 4.32 4.00 1sq9A1 THR 149 HG23 -0.64 0.04 -0.17 -0.04 1.22 0.41 1sq9A1 THR 150 H -0.23 0.54 0.34 -0.55 8.28 8.37 1sq9A1 THR 150 HA -0.01 0.27 1.05 -0.75 4.39 4.95 1sq9A1 THR 150 HB -0.11 -0.05 0.09 -0.04 4.32 4.21 1sq9A1 THR 150 HG23 -0.04 0.01 -0.12 -0.04 1.22 1.03 1sq9A1 TYR 151 H 0.11 0.80 0.40 -0.55 8.29 9.05 1sq9A1 TYR 151 HA -0.33 0.23 1.05 -0.75 4.56 4.76 1sq9A1 TYR 151 HB2 -0.30 -0.04 -0.00 -0.04 3.06 2.67 1sq9A1 TYR 151 HB3 -1.19 -0.01 -0.06 -0.04 2.98 1.69 1sq9A1 TYR 151 HD2 -0.08 0.08 -0.23 -0.04 7.15 6.88 1sq9A1 TYR 151 HE2 -0.19 -0.04 -0.18 -0.04 6.85 6.40 1sq9A1 ILE 152 H -0.41 0.54 0.32 -0.55 8.25 8.16 1sq9A1 ILE 152 HA -0.01 0.34 1.18 -0.75 4.18 4.94 1sq9A1 ILE 152 HB -0.10 -0.04 0.06 -0.04 1.89 1.77 1sq9A1 ILE 152 HG12 -0.03 0.01 -0.18 -0.04 1.49 1.25 1sq9A1 ILE 152 HG13 -0.03 0.09 -0.30 -0.04 1.21 0.92 1sq9A1 ILE 152 HG23 0.04 0.02 -0.13 -0.04 0.93 0.81 1sq9A1 ILE 152 HD13 -0.13 -0.04 -0.39 -0.04 0.88 0.28 1sq9A1 TRP 153 H 0.41 0.67 0.36 -0.55 7.97 8.85 1sq9A1 TRP 153 HA 0.06 0.13 1.12 -0.75 4.62 5.18 1sq9A1 TRP 153 HB2 0.04 -0.06 -0.11 -0.04 3.23 3.06 1sq9A1 TRP 153 HB3 0.05 0.04 -0.23 -0.04 3.23 3.05 1sq9A1 TRP 153 HD1 0.05 -0.01 -0.50 -0.04 7.22 6.71 1sq9A1 TRP 153 HE1 0.06 -0.05 -0.11 -0.04 10.20 10.06 1sq9A1 TRP 153 HE3 -0.04 0.17 -0.28 -0.04 7.59 7.40 1sq9A1 TRP 153 HZ2 -0.08 -0.00 -0.14 -0.04 7.44 7.18 1sq9A1 TRP 153 HZ3 -0.14 0.00 -0.35 -0.04 7.13 6.61 1sq9A1 TRP 153 HH2 -0.54 0.03 -0.19 -0.04 7.19 6.45 1sq9A1 LYS 154 H 0.24 0.79 0.35 -0.55 8.42 9.24 1sq9A1 LYS 154 HA 0.13 0.30 0.94 -0.75 4.32 4.94 1sq9A1 LYS 154 HB2 0.06 -0.04 0.15 -0.04 1.87 2.01 1sq9A1 LYS 154 HB3 -0.24 0.03 -0.04 -0.04 1.79 1.50 1sq9A1 LYS 154 HG2 0.06 0.12 0.00 -0.04 1.46 1.61 1sq9A1 LYS 154 HG3 0.08 -0.04 -0.07 -0.04 1.46 1.39 1sq9A1 LYS 154 HD2 0.14 -0.04 -0.03 -0.04 1.69 1.71 1sq9A1 LYS 154 HD3 0.11 0.00 -0.04 -0.04 1.68 1.72 1sq9A1 LYS 154 HE2 0.06 0.04 -0.05 -0.04 2.99 3.00 1sq9A1 LYS 154 HE3 0.06 0.01 -0.05 -0.04 2.99 2.98 1sq9A1 PHE 155 H 0.20 0.56 0.04 -0.55 8.34 8.59 1sq9A1 PHE 155 HA -0.04 0.20 0.90 -0.75 4.62 4.93 1sq9A1 PHE 155 HB2 0.33 -0.02 -0.19 -0.04 3.15 3.23 1sq9A1 PHE 155 HB3 0.17 -0.08 -0.07 -0.04 3.06 3.04 1sq9A1 PHE 155 HD2 0.06 -0.02 -0.16 -0.04 7.28 7.11 1sq9A1 PHE 155 HE2 -0.09 -0.02 -0.19 -0.04 7.38 7.05 1sq9A1 PHE 155 HZ -0.10 0.01 -0.16 -0.04 7.32 7.03 1sq9A1 HIS 156 H -0.74 0.61 0.24 -0.55 8.41 7.98 1sq9A1 HIS 156 HA -0.30 0.19 0.90 -0.75 4.63 4.67 1sq9A1 HIS 156 HB2 -0.20 -0.02 0.06 -0.04 3.26 3.06 1sq9A1 HIS 156 HB3 -0.15 0.06 -0.02 -0.04 3.20 3.06 1sq9A1 HIS 156 HD2 -0.04 -0.03 -0.20 -0.04 6.97 6.65 1sq9A1 HIS 156 HE1 0.02 0.02 -0.07 -0.04 7.75 7.67 1sq9A1 PRO 157 HA -0.33 0.07 0.43 -0.51 4.44 4.09 1sq9A1 PRO 157 HB2 -0.43 0.04 -0.04 -0.04 2.28 1.80 1sq9A1 PRO 157 HB3 0.10 0.00 0.03 -0.04 2.02 2.10 1sq9A1 PRO 157 HG2 -0.64 0.04 -0.00 -0.04 2.03 1.38 1sq9A1 PRO 157 HG3 -0.08 0.03 0.02 -0.04 2.03 1.96 1sq9A1 PRO 157 HD2 -0.11 0.16 0.20 -0.04 3.68 3.89 1sq9A1 PRO 157 HD3 -0.11 0.11 0.03 -0.04 3.65 3.64 1sq9A1 PHE 158 H -0.19 0.16 -0.34 -0.55 8.34 7.42 1sq9A1 PHE 158 HA -0.02 0.15 0.77 -0.75 4.62 4.76 1sq9A1 PHE 158 HB2 -0.08 -0.01 -0.09 -0.04 3.15 2.93 1sq9A1 PHE 158 HB3 -0.10 -0.04 -0.14 -0.04 3.06 2.74 1sq9A1 PHE 158 HD2 -0.13 0.11 -0.32 -0.04 7.28 6.90 1sq9A1 PHE 158 HE2 -0.65 0.01 -0.26 -0.04 7.38 6.44 1sq9A1 PHE 158 HZ -1.03 0.05 -0.11 -0.04 7.32 6.19 1sq9A1 ALA 159 H 0.09 0.18 0.10 -0.55 8.40 8.23 1sq9A1 ALA 159 HA -0.01 0.10 0.30 -0.75 4.34 3.98 1sq9A1 ALA 159 HB3 0.01 0.02 0.09 -0.04 1.41 1.49 1sq9A1 ASP 160 H 0.03 0.10 -0.09 -0.55 8.40 7.88 1sq9A1 ASP 160 HA -0.04 0.26 0.44 -0.75 4.63 4.54 1sq9A1 ASP 160 HB2 -0.04 -0.09 0.19 -0.04 2.71 2.73 1sq9A1 ASP 160 HB3 -0.03 0.23 -0.02 -0.04 2.70 2.84 1sq9A1 GLU 161 H -0.05 0.25 0.13 -0.55 8.60 8.38 1sq9A1 GLU 161 HA -0.09 0.11 0.43 -0.75 4.29 3.99 1sq9A1 GLU 161 HB2 -0.06 0.01 0.10 -0.04 2.09 2.10 1sq9A1 GLU 161 HB3 -0.08 0.06 0.02 -0.04 1.99 1.95 1sq9A1 GLU 161 HG2 -0.05 0.00 0.05 -0.04 2.34 2.31 1sq9A1 GLU 161 HG3 -0.05 0.06 0.03 -0.04 2.34 2.34 1sq9A1 SER 162 H -0.07 0.10 -0.17 -0.55 8.46 7.77 1sq9A1 SER 162 HA -0.10 0.14 0.42 -0.75 4.49 4.19 1sq9A1 SER 162 HB2 -0.06 0.08 0.03 -0.04 3.95 3.95 1sq9A1 SER 162 HB3 -0.06 -0.00 0.06 -0.04 3.93 3.89 1sq9A1 ASN 163 H -0.09 0.07 -0.36 -0.55 8.53 7.61 1sq9A1 ASN 163 HA -0.13 0.14 0.50 -0.75 4.76 4.52 1sq9A1 ASN 163 HB2 0.00 -0.09 0.10 -0.04 2.88 2.86 1sq9A1 ASN 163 HB3 0.03 0.25 -0.02 -0.04 2.79 3.01 1sq9A1 ASN 163 HD21 -0.00 0.08 -0.03 -0.04 7.03 7.03 1sq9A1 ASN 163 HD22 -0.01 -0.17 -0.01 -0.04 7.74 7.52 1sq9A1 SER 164 H -0.26 0.35 -0.12 -0.55 8.46 7.89 1sq9A1 SER 164 HA -2.13 0.02 0.30 -0.75 4.49 1.92 1sq9A1 SER 164 HB2 -0.22 -0.01 0.01 -0.04 3.95 3.69 1sq9A1 SER 164 HB3 -0.26 0.06 0.12 -0.04 3.93 3.81 1sq9A1 LEU 165 H -0.29 0.43 -0.33 -0.55 8.37 7.63 1sq9A1 LEU 165 HA -0.27 0.05 0.38 -0.75 4.35 3.76 1sq9A1 LEU 165 HB2 -0.17 0.09 0.06 -0.04 1.64 1.58 1sq9A1 LEU 165 HB3 -0.15 -0.02 0.03 -0.04 1.64 1.46 1sq9A1 LEU 165 HG -0.16 0.13 0.07 -0.04 1.64 1.64 1sq9A1 LEU 165 HD13 -0.09 -0.03 -0.03 -0.04 0.93 0.73 1sq9A1 LEU 165 HD23 -0.12 -0.01 0.00 -0.04 0.89 0.72 1sq9A1 THR 166 H -0.33 0.27 -0.50 -0.55 8.28 7.18 1sq9A1 THR 166 HA -0.23 0.19 0.82 -0.75 4.39 4.42 1sq9A1 THR 166 HB -0.14 -0.02 0.13 -0.04 4.32 4.25 1sq9A1 THR 166 HG23 -0.12 -0.01 -0.10 -0.04 1.22 0.95 1sq9A1 LEU 167 H -0.62 0.39 -0.25 -0.55 8.37 7.35 1sq9A1 LEU 167 HA -0.94 -0.01 0.23 -0.75 4.35 2.87 1sq9A1 LEU 167 HB2 -0.52 0.15 -0.10 -0.04 1.64 1.13 1sq9A1 LEU 167 HB3 -0.70 -0.08 0.18 -0.04 1.64 1.00 1sq9A1 LEU 167 HG -0.54 0.03 -0.21 -0.04 1.64 0.88 1sq9A1 LEU 167 HD13 -1.11 -0.01 -0.07 -0.04 0.93 -0.30 1sq9A1 LEU 167 HD23 -0.57 0.00 -0.02 -0.04 0.89 0.26 1sq9A1 ASN 168 H -0.35 0.46 -0.25 -0.55 8.53 7.84 1sq9A1 ASN 168 HA -0.02 0.14 0.64 -0.75 4.76 4.76 1sq9A1 ASN 168 HB2 -0.08 0.03 -0.00 -0.04 2.88 2.79 1sq9A1 ASN 168 HB3 -0.07 -0.14 0.16 -0.04 2.79 2.70 1sq9A1 ASN 168 HD21 0.02 -0.00 -0.02 -0.04 7.03 6.99 1sq9A1 ASN 168 HD22 -0.01 -0.05 -0.01 -0.04 7.74 7.62 1sq9A1 TRP 169 H -0.03 0.32 -0.05 -0.55 7.97 7.66 1sq9A1 TRP 169 HA 0.16 0.04 0.28 -0.75 4.62 4.34 1sq9A1 TRP 169 HB2 0.08 -0.02 0.07 -0.04 3.23 3.32 1sq9A1 TRP 169 HB3 0.01 -0.01 0.06 -0.04 3.23 3.25 1sq9A1 TRP 169 HD1 0.15 -0.03 0.10 -0.04 7.22 7.40 1sq9A1 TRP 169 HE1 0.40 -0.02 0.04 -0.04 10.20 10.58 1sq9A1 TRP 169 HE3 -0.30 0.01 -0.04 -0.04 7.59 7.22 1sq9A1 TRP 169 HZ2 0.51 -0.10 -0.18 -0.04 7.44 7.62 1sq9A1 TRP 169 HZ3 -0.10 -0.09 -0.08 -0.04 7.13 6.82 1sq9A1 TRP 169 HH2 0.21 0.03 -0.09 -0.04 7.19 7.29 1sq9A1 SER 170 H 0.16 0.65 0.25 -0.55 8.46 8.96 1sq9A1 SER 170 HA 0.10 0.07 0.50 -0.75 4.49 4.41 1sq9A1 SER 170 HB2 0.06 -0.04 0.20 -0.04 3.95 4.12 1sq9A1 SER 170 HB3 0.09 0.13 0.02 -0.04 3.93 4.13 1sq9A1 PRO 171 HA -0.21 0.42 0.43 -0.51 4.44 4.57 1sq9A1 PRO 171 HB2 0.09 -0.01 -0.14 -0.04 2.28 2.19 1sq9A1 PRO 171 HB3 0.03 -0.07 0.03 -0.04 2.02 1.97 1sq9A1 PRO 171 HG2 0.05 0.02 -0.08 -0.04 2.03 1.98 1sq9A1 PRO 171 HG3 0.12 -0.01 -0.06 -0.04 2.03 2.03 1sq9A1 PRO 171 HD2 0.10 0.12 -0.01 -0.04 3.68 3.85 1sq9A1 PRO 171 HD3 0.15 0.07 0.08 -0.04 3.65 3.91 1sq9A1 THR 172 H -0.28 0.48 0.31 -0.55 8.28 8.24 1sq9A1 THR 172 HA -0.04 0.16 0.68 -0.75 4.39 4.43 1sq9A1 THR 172 HB 0.02 -0.00 0.03 -0.04 4.32 4.33 1sq9A1 THR 172 HG23 -0.02 0.04 -0.22 -0.04 1.22 0.98 1sq9A1 LEU 173 H -0.02 0.34 0.14 -0.55 8.37 8.27 1sq9A1 LEU 173 HA 0.06 0.22 0.92 -0.75 4.35 4.79 1sq9A1 LEU 173 HB2 -0.25 0.05 0.02 -0.04 1.64 1.42 1sq9A1 LEU 173 HB3 -0.26 -0.03 -0.13 -0.04 1.64 1.17 1sq9A1 LEU 173 HG -0.28 -0.03 -0.22 -0.04 1.64 1.07 1sq9A1 LEU 173 HD13 -1.16 -0.02 -0.22 -0.04 0.93 -0.51 1sq9A1 LEU 173 HD23 0.10 0.00 -0.22 -0.04 0.89 0.73 1sq9A1 GLU 174 H 0.17 0.77 0.22 -0.55 8.60 9.21 1sq9A1 GLU 174 HA 0.21 0.11 0.88 -0.75 4.29 4.73 1sq9A1 GLU 174 HB2 0.24 0.00 -0.02 -0.04 2.09 2.26 1sq9A1 GLU 174 HB3 0.25 0.03 0.14 -0.04 1.99 2.37 1sq9A1 GLU 174 HG2 0.15 0.06 -0.43 -0.04 2.34 2.08 1sq9A1 GLU 174 HG3 0.13 0.00 -0.04 -0.04 2.34 2.39 1sq9A1 LEU 175 H 0.26 0.14 0.14 -0.55 8.37 8.37 1sq9A1 LEU 175 HA -0.11 0.06 0.57 -0.75 4.35 4.12 1sq9A1 LEU 175 HB2 0.09 -0.04 0.07 -0.04 1.64 1.71 1sq9A1 LEU 175 HB3 0.07 -0.01 0.13 -0.04 1.64 1.79 1sq9A1 LEU 175 HG -0.15 0.05 -0.32 -0.04 1.64 1.17 1sq9A1 LEU 175 HD13 -0.71 0.05 -0.03 -0.04 0.93 0.20 1sq9A1 LEU 175 HD23 0.02 -0.02 -0.09 -0.04 0.89 0.76 1sq9A1 GLN 176 H -0.10 0.74 0.57 -0.55 8.47 9.14 1sq9A1 GLN 176 HA 0.01 0.09 0.71 -0.75 4.36 4.41 1sq9A1 GLN 176 HB2 -0.04 0.03 0.06 -0.04 2.15 2.15 1sq9A1 GLN 176 HB3 -0.01 0.03 -0.00 -0.04 2.02 2.00 1sq9A1 GLN 176 HG2 0.07 -0.07 -0.09 -0.04 2.40 2.27 1sq9A1 GLN 176 HG3 0.05 0.02 -0.12 -0.04 2.39 2.30 1sq9A1 GLN 176 HE21 0.06 -0.04 -0.03 -0.04 6.97 6.91 1sq9A1 GLN 176 HE22 0.03 0.05 -0.00 -0.04 7.69 7.72 1sq9A1 GLY 177 H -0.19 0.30 0.28 -0.55 8.43 8.27 1sq9A1 GLY 177 HA2 -0.10 -0.00 0.25 -0.51 4.01 3.65 1sq9A1 GLY 177 HA3 -0.09 0.20 0.61 -0.51 4.01 4.22 1sq9A1 THR 178 H -0.14 0.28 0.22 -0.55 8.28 8.10 1sq9A1 THR 178 HA -0.31 0.24 1.05 -0.75 4.39 4.61 1sq9A1 THR 178 HB -0.48 0.02 0.02 -0.04 4.32 3.84 1sq9A1 THR 178 HG23 -0.44 -0.04 -0.22 -0.04 1.22 0.49 1sq9A1 VAL 179 H -0.26 0.55 0.28 -0.55 8.24 8.27 1sq9A1 VAL 179 HA -0.11 0.24 0.91 -0.75 4.13 4.42 1sq9A1 VAL 179 HB -0.10 -0.09 0.05 -0.04 2.12 1.93 1sq9A1 VAL 179 HG13 -0.06 0.04 -0.25 -0.04 0.97 0.66 1sq9A1 VAL 179 HG23 -0.08 0.03 -0.32 -0.04 0.95 0.54 1sq9A1 GLU 180 H -0.09 0.17 0.07 -0.55 8.60 8.21 1sq9A1 GLU 180 HA -0.10 -0.01 0.52 -0.75 4.29 3.95 1sq9A1 GLU 180 HB2 -0.06 0.09 -0.01 -0.04 2.09 2.07 1sq9A1 GLU 180 HB3 -0.06 0.00 0.05 -0.04 1.99 1.94 1sq9A1 GLU 180 HG2 -0.08 0.01 0.06 -0.04 2.34 2.29 1sq9A1 GLU 180 HG3 -0.06 0.02 -0.00 -0.04 2.34 2.26 1sq9A1 SER 181 H -0.03 0.01 0.05 -0.55 8.46 7.94 1sq9A1 SER 181 HA 0.03 0.10 0.43 -0.75 4.49 4.30 1sq9A1 SER 181 HB2 -0.31 -0.08 0.15 -0.04 3.95 3.67 1sq9A1 SER 181 HB3 0.09 0.07 0.15 -0.04 3.93 4.19 1sq9A1 PRO 182 HA -0.10 0.16 0.52 -0.51 4.44 4.50 1sq9A1 PRO 182 HB2 -0.12 0.01 -0.04 -0.04 2.28 2.09 1sq9A1 PRO 182 HB3 -0.10 0.03 0.02 -0.04 2.02 1.94 1sq9A1 PRO 182 HG2 -0.35 -0.01 -0.04 -0.04 2.03 1.59 1sq9A1 PRO 182 HG3 -0.23 0.02 -0.05 -0.04 2.03 1.73 1sq9A1 PRO 182 HD2 -0.71 0.03 0.17 -0.04 3.68 3.12 1sq9A1 PRO 182 HD3 -0.14 0.16 0.15 -0.04 3.65 3.78 1sq9A1 MET 183 H -0.30 0.02 -0.14 -0.55 8.47 7.50 1sq9A1 MET 183 HA -0.12 0.24 0.84 -0.75 4.52 4.73 1sq9A1 MET 183 HB2 -0.13 0.04 -0.02 -0.04 2.15 1.99 1sq9A1 MET 183 HB3 -0.23 -0.06 -0.07 -0.04 2.03 1.63 1sq9A1 MET 183 HG2 -0.16 0.29 -0.54 -0.04 2.63 2.18 1sq9A1 MET 183 HG3 -0.19 -0.01 -0.12 -0.04 2.56 2.19 1sq9A1 MET 183 HE3 -0.77 0.00 -0.06 -0.04 2.10 1.23 1sq9A1 THR 184 H -0.08 0.28 0.05 -0.55 8.28 7.98 1sq9A1 THR 184 HA -0.06 -0.04 0.39 -0.75 4.39 3.92 1sq9A1 THR 184 HB -0.05 0.00 0.03 -0.04 4.32 4.27 1sq9A1 THR 184 HG23 -0.03 -0.01 -0.10 -0.04 1.22 1.03 1sq9A1 PRO 185 HA -0.04 0.02 0.35 -0.51 4.44 4.27 1sq9A1 PRO 185 HB2 -0.03 0.09 -0.05 -0.04 2.28 2.25 1sq9A1 PRO 185 HB3 -0.03 0.01 0.09 -0.04 2.02 2.05 1sq9A1 PRO 185 HG2 -0.03 0.03 0.07 -0.04 2.03 2.06 1sq9A1 PRO 185 HG3 -0.03 0.01 0.05 -0.04 2.03 2.02 1sq9A1 PRO 185 HD2 -0.04 0.06 0.22 -0.04 3.68 3.87 1sq9A1 PRO 185 HD3 -0.03 0.15 0.35 -0.04 3.65 4.08 1sq9A1 SER 186 H -0.04 0.06 0.14 -0.55 8.46 8.07 1sq9A1 SER 186 HA -0.10 0.11 0.34 -0.75 4.49 4.08 1sq9A1 SER 186 HB2 -0.04 -0.02 0.17 -0.04 3.95 4.02 1sq9A1 SER 186 HB3 -0.01 -0.02 0.15 -0.04 3.93 4.01 1sq9A1 GLN 187 H -0.08 0.09 0.12 -0.55 8.47 8.06 1sq9A1 GLN 187 HA 0.04 0.21 0.84 -0.75 4.36 4.69 1sq9A1 GLN 187 HB2 0.08 -0.06 -0.05 -0.04 2.15 2.08 1sq9A1 GLN 187 HB3 0.07 -0.09 0.06 -0.04 2.02 2.02 1sq9A1 GLN 187 HG2 -0.10 0.11 -0.21 -0.04 2.40 2.17 1sq9A1 GLN 187 HG3 -0.10 -0.08 -0.07 -0.04 2.39 2.10 1sq9A1 GLN 187 HE21 -0.03 0.00 -0.08 -0.04 6.97 6.82 1sq9A1 GLN 187 HE22 -0.06 0.03 -0.12 -0.04 7.69 7.51 1sq9A1 PHE 188 H 0.18 0.09 0.14 -0.55 8.34 8.19 1sq9A1 PHE 188 HA -0.09 0.34 0.43 -0.75 4.62 4.54 1sq9A1 PHE 188 HB2 -0.17 0.07 0.17 -0.04 3.15 3.18 1sq9A1 PHE 188 HB3 -0.16 -0.15 0.23 -0.04 3.06 2.93 1sq9A1 PHE 188 HD2 -0.31 0.03 0.08 -0.04 7.28 7.03 1sq9A1 PHE 188 HE2 -0.77 0.00 -0.04 -0.04 7.38 6.53 1sq9A1 PHE 188 HZ -3.64 0.03 -0.05 -0.04 7.32 3.61 1sq9A1 ALA 189 H -0.27 0.22 0.18 -0.55 8.40 7.99 1sq9A1 ALA 189 HA -0.79 0.15 0.79 -0.75 4.34 3.73 1sq9A1 ALA 189 HB3 -0.41 0.03 0.13 -0.04 1.41 1.11 1sq9A1 THR 190 H -0.49 0.20 0.21 -0.55 8.28 7.64 1sq9A1 THR 190 HA -0.82 0.03 0.36 -0.75 4.39 3.20 1sq9A1 THR 190 HB -0.01 0.04 0.06 -0.04 4.32 4.37 1sq9A1 THR 190 HG23 -0.19 -0.01 -0.00 -0.04 1.22 0.98 1sq9A1 SER 191 H -0.25 0.33 -0.09 -0.55 8.46 7.91 1sq9A1 SER 191 HA -0.00 0.14 0.75 -0.75 4.49 4.63 1sq9A1 SER 191 HB2 -0.01 -0.08 -0.02 -0.04 3.95 3.80 1sq9A1 SER 191 HB3 0.03 0.34 -0.34 -0.04 3.93 3.92 1sq9A1 VAL 192 H -0.02 0.37 0.24 -0.55 8.24 8.28 1sq9A1 VAL 192 HA -0.07 0.30 0.83 -0.75 4.13 4.44 1sq9A1 VAL 192 HB -0.08 0.01 -0.34 -0.04 2.12 1.67 1sq9A1 VAL 192 HG13 -0.04 -0.02 -0.39 -0.04 0.97 0.48 1sq9A1 VAL 192 HG23 -0.01 0.01 -0.08 -0.04 0.95 0.83 1sq9A1 ASP 193 H 0.06 0.51 0.36 -0.55 8.40 8.78 1sq9A1 ASP 193 HA 0.11 0.16 0.57 -0.75 4.63 4.72 1sq9A1 ASP 193 HB2 0.07 0.39 0.02 -0.04 2.71 3.14 1sq9A1 ASP 193 HB3 0.12 -0.15 -0.11 -0.04 2.70 2.52 1sq9A1 ILE 194 H 0.19 0.30 0.18 -0.55 8.25 8.36 1sq9A1 ILE 194 HA 0.11 0.22 1.03 -0.75 4.18 4.79 1sq9A1 ILE 194 HB 0.08 -0.01 -0.07 -0.04 1.89 1.84 1sq9A1 ILE 194 HG12 0.02 0.11 -0.20 -0.04 1.49 1.39 1sq9A1 ILE 194 HG13 -0.00 0.02 0.03 -0.04 1.21 1.22 1sq9A1 ILE 194 HG23 0.11 -0.02 -0.08 -0.04 0.93 0.90 1sq9A1 ILE 194 HD13 0.07 -0.02 -0.09 -0.04 0.88 0.80 1sq9A1 SER 195 H -0.39 0.72 0.31 -0.55 8.46 8.56 1sq9A1 SER 195 HA -0.11 0.22 0.81 -0.75 4.49 4.66 1sq9A1 SER 195 HB2 -0.47 0.11 0.11 -0.04 3.95 3.66 1sq9A1 SER 195 HB3 -2.11 0.05 0.03 -0.04 3.93 1.84 1sq9A1 GLU 196 H -0.08 0.25 0.17 -0.55 8.60 8.39 1sq9A1 GLU 196 HA -0.01 0.16 0.49 -0.75 4.29 4.17 1sq9A1 GLU 196 HB2 -0.03 0.07 0.10 -0.04 2.09 2.19 1sq9A1 GLU 196 HB3 -0.00 0.04 0.19 -0.04 1.99 2.18 1sq9A1 GLU 196 HG2 0.02 -0.03 0.07 -0.04 2.34 2.36 1sq9A1 GLU 196 HG3 -0.01 0.05 0.15 -0.04 2.34 2.49 1sq9A1 ARG 197 H -0.16 -0.04 -0.43 -0.55 8.46 7.28 1sq9A1 ARG 197 HA -0.05 0.32 1.01 -0.75 4.34 4.86 1sq9A1 ARG 197 HB2 -0.10 -0.04 -0.00 -0.04 1.90 1.72 1sq9A1 ARG 197 HB3 -0.06 0.02 0.15 -0.04 1.80 1.87 1sq9A1 ARG 197 HG2 -0.04 -0.01 -0.04 -0.04 1.67 1.54 1sq9A1 ARG 197 HG3 -0.04 0.10 -0.17 -0.04 1.67 1.51 1sq9A1 ARG 197 HD2 -0.06 -0.13 -0.16 -0.04 3.22 2.83 1sq9A1 ARG 197 HD3 -0.10 -0.05 -0.04 -0.04 3.22 2.99 1sq9A1 GLY 198 H -0.10 0.36 -0.22 -0.55 8.43 7.92 1sq9A1 GLY 198 HA2 -0.06 0.08 0.26 -0.51 4.01 3.78 1sq9A1 GLY 198 HA3 -0.06 0.11 0.43 -0.51 4.01 3.99 1sq9A1 LEU 199 H -0.29 0.05 0.05 -0.55 8.37 7.64 1sq9A1 LEU 199 HA -0.09 0.30 1.09 -0.75 4.35 4.90 1sq9A1 LEU 199 HB2 -0.45 -0.11 -0.03 -0.04 1.64 1.01 1sq9A1 LEU 199 HB3 -0.27 0.02 -0.12 -0.04 1.64 1.23 1sq9A1 LEU 199 HG 0.03 0.05 -0.02 -0.04 1.64 1.66 1sq9A1 LEU 199 HD13 -0.05 0.03 -0.10 -0.04 0.93 0.77 1sq9A1 LEU 199 HD23 0.05 0.01 -0.11 -0.04 0.89 0.80 1sq9A1 ILE 200 H 0.03 0.66 0.37 -0.55 8.25 8.76 1sq9A1 ILE 200 HA 0.18 0.25 1.03 -0.75 4.18 4.89 1sq9A1 ILE 200 HB 0.01 -0.07 -0.04 -0.04 1.89 1.75 1sq9A1 ILE 200 HG12 0.03 0.04 -0.09 -0.04 1.49 1.43 1sq9A1 ILE 200 HG13 -0.01 -0.13 -0.47 -0.04 1.21 0.56 1sq9A1 ILE 200 HG23 0.03 0.02 -0.14 -0.04 0.93 0.80 1sq9A1 ILE 200 HD13 -0.01 0.01 -0.24 -0.04 0.88 0.59 1sq9A1 ALA 201 H 0.23 0.56 0.32 -0.55 8.40 8.96 1sq9A1 ALA 201 HA 0.00 0.30 0.95 -0.75 4.34 4.84 1sq9A1 ALA 201 HB3 -0.25 -0.02 -0.14 -0.04 1.41 0.96 1sq9A1 THR 202 H -0.10 0.56 0.28 -0.55 8.28 8.48 1sq9A1 THR 202 HA -0.19 0.27 1.05 -0.75 4.39 4.77 1sq9A1 THR 202 HB -0.09 -0.04 0.11 -0.04 4.32 4.26 1sq9A1 THR 202 HG23 -0.61 0.03 -0.09 -0.04 1.22 0.52 1sq9A1 GLY 203 H -0.29 0.58 0.20 -0.55 8.43 8.37 1sq9A1 GLY 203 HA2 -0.17 0.22 0.93 -0.51 4.01 4.48 1sq9A1 GLY 203 HA3 -0.18 -0.02 0.21 -0.51 4.01 3.52 1sq9A1 PHE 204 H 0.06 0.54 0.34 -0.55 8.34 8.73 1sq9A1 PHE 204 HA -0.16 0.24 1.16 -0.75 4.62 5.11 1sq9A1 PHE 204 HB2 -0.11 -0.09 0.11 -0.04 3.15 3.02 1sq9A1 PHE 204 HB3 -0.09 -0.05 0.02 -0.04 3.06 2.90 1sq9A1 PHE 204 HD2 -0.13 0.17 -0.32 -0.04 7.28 6.96 1sq9A1 PHE 204 HE2 -0.11 0.03 -0.00 -0.04 7.38 7.25 1sq9A1 PHE 204 HZ -0.10 0.10 -0.01 -0.04 7.32 7.27 1sq9A1 ASN 205 H 0.08 0.59 0.31 -0.55 8.53 8.95 1sq9A1 ASN 205 HA 0.00 0.05 0.67 -0.75 4.76 4.73 1sq9A1 ASN 205 HB2 0.01 -0.01 0.25 -0.04 2.88 3.10 1sq9A1 ASN 205 HB3 0.14 0.07 0.19 -0.04 2.79 3.16 1sq9A1 ASN 205 HD21 -0.04 0.01 0.06 -0.04 7.03 7.02 1sq9A1 ASN 205 HD22 -0.05 0.02 0.08 -0.04 7.74 7.75 1sq9A1 ASN 206 H 0.07 0.02 -0.54 -0.55 8.53 7.54 1sq9A1 ASN 206 HA 0.01 0.25 0.83 -0.75 4.76 5.09 1sq9A1 ASN 206 HB2 -0.01 0.08 0.11 -0.04 2.88 3.02 1sq9A1 ASN 206 HB3 -0.01 0.01 -0.04 -0.04 2.79 2.71 1sq9A1 ASN 206 HD21 -0.14 -0.00 -0.08 -0.04 7.03 6.76 1sq9A1 ASN 206 HD22 -0.07 0.08 -0.05 -0.04 7.74 7.66 1sq9A1 GLY 207 H 0.03 0.30 -0.05 -0.55 8.43 8.16 1sq9A1 GLY 207 HA2 0.01 0.16 0.37 -0.51 4.01 4.04 1sq9A1 GLY 207 HA3 0.02 0.11 0.62 -0.51 4.01 4.25 1sq9A1 THR 208 H 0.00 -0.06 -0.17 -0.55 8.28 7.50 1sq9A1 THR 208 HA -0.13 0.29 0.89 -0.75 4.39 4.70 1sq9A1 THR 208 HB -0.16 -0.13 0.02 -0.04 4.32 4.01 1sq9A1 THR 208 HG23 -0.19 0.02 -0.18 -0.04 1.22 0.83 1sq9A1 VAL 209 H -0.50 0.75 0.42 -0.55 8.24 8.37 1sq9A1 VAL 209 HA -0.15 0.28 1.03 -0.75 4.13 4.54 1sq9A1 VAL 209 HB -1.89 -0.02 0.03 -0.04 2.12 0.20 1sq9A1 VAL 209 HG13 -0.32 -0.01 -0.27 -0.04 0.97 0.33 1sq9A1 VAL 209 HG23 -0.32 -0.00 -0.21 -0.04 0.95 0.37 1sq9A1 GLN 210 H -0.03 0.62 0.34 -0.55 8.47 8.85 1sq9A1 GLN 210 HA -0.13 0.21 1.24 -0.75 4.36 4.92 1sq9A1 GLN 210 HB2 -0.02 -0.04 -0.00 -0.04 2.15 2.05 1sq9A1 GLN 210 HB3 0.12 -0.02 0.10 -0.04 2.02 2.18 1sq9A1 GLN 210 HG2 -0.05 -0.07 -0.36 -0.04 2.40 1.88 1sq9A1 GLN 210 HG3 -0.08 0.15 0.02 -0.04 2.39 2.44 1sq9A1 GLN 210 HE21 -0.04 0.40 -0.05 -0.04 6.97 7.25 1sq9A1 GLN 210 HE22 0.01 -0.09 -0.17 -0.04 7.69 7.40 1sq9A1 ILE 211 H -0.26 0.80 0.42 -0.55 8.25 8.66 1sq9A1 ILE 211 HA -0.07 0.29 1.06 -0.75 4.18 4.70 1sq9A1 ILE 211 HB -1.04 -0.03 0.13 -0.04 1.89 0.91 1sq9A1 ILE 211 HG12 -0.08 -0.01 -0.20 -0.04 1.49 1.15 1sq9A1 ILE 211 HG13 0.08 0.00 -0.15 -0.04 1.21 1.11 1sq9A1 ILE 211 HG23 -0.08 0.01 -0.09 -0.04 0.93 0.73 1sq9A1 ILE 211 HD13 0.03 0.01 -0.20 -0.04 0.88 0.69 1sq9A1 SER 212 H -0.03 0.62 0.38 -0.55 8.46 8.89 1sq9A1 SER 212 HA -0.08 0.11 1.06 -0.75 4.49 4.83 1sq9A1 SER 212 HB2 -0.04 -0.05 -0.17 -0.04 3.95 3.65 1sq9A1 SER 212 HB3 -0.05 0.05 -0.27 -0.04 3.93 3.62 1sq9A1 GLU 213 H -0.04 0.61 0.22 -0.55 8.60 8.84 1sq9A1 GLU 213 HA -0.04 0.24 0.91 -0.75 4.29 4.65 1sq9A1 GLU 213 HB2 -0.02 0.11 0.11 -0.04 2.09 2.24 1sq9A1 GLU 213 HB3 -0.02 -0.18 0.22 -0.04 1.99 1.97 1sq9A1 GLU 213 HG2 -0.02 -0.31 0.01 -0.04 2.34 1.98 1sq9A1 GLU 213 HG3 -0.03 0.16 0.13 -0.04 2.34 2.56 1sq9A1 LEU 214 H -0.04 0.83 0.23 -0.55 8.37 8.85 1sq9A1 LEU 214 HA -0.02 0.07 0.24 -0.75 4.35 3.88 1sq9A1 LEU 214 HB2 -0.03 -0.04 -0.24 -0.04 1.64 1.29 1sq9A1 LEU 214 HB3 -0.03 0.01 0.04 -0.04 1.64 1.62 1sq9A1 LEU 214 HG 0.01 0.05 -0.25 -0.04 1.64 1.40 1sq9A1 LEU 214 HD13 0.02 0.00 -0.07 -0.04 0.93 0.84 1sq9A1 LEU 214 HD23 0.01 0.00 -0.08 -0.04 0.89 0.78 1sq9A1 SER 215 H -0.02 0.08 -0.14 -0.55 8.46 7.84 1sq9A1 SER 215 HA -0.00 0.18 0.54 -0.75 4.49 4.45 1sq9A1 SER 215 HB2 -0.00 0.04 0.02 -0.04 3.95 3.97 1sq9A1 SER 215 HB3 -0.01 0.01 0.06 -0.04 3.93 3.96 1sq9A1 THR 216 H -0.02 -0.01 -0.09 -0.55 8.28 7.61 1sq9A1 THR 216 HA -0.01 0.23 0.71 -0.75 4.39 4.56 1sq9A1 THR 216 HB -0.01 0.05 0.03 -0.04 4.32 4.34 1sq9A1 THR 216 HG23 -0.01 -0.01 -0.03 -0.04 1.22 1.13 1sq9A1 LEU 217 H -0.03 0.34 -0.18 -0.55 8.37 7.96 1sq9A1 LEU 217 HA -0.04 0.03 0.15 -0.75 4.35 3.73 1sq9A1 LEU 217 HB2 -0.04 0.14 -0.55 -0.04 1.64 1.15 1sq9A1 LEU 217 HB3 -0.06 0.01 0.22 -0.04 1.64 1.77 1sq9A1 LEU 217 HG -0.09 -0.08 -0.30 -0.04 1.64 1.14 1sq9A1 LEU 217 HD13 -0.04 0.02 -0.20 -0.04 0.93 0.66 1sq9A1 LEU 217 HD23 -0.07 -0.02 -0.31 -0.04 0.89 0.45 1sq9A1 ARG 218 H -0.03 -0.02 -0.09 -0.55 8.46 7.77 1sq9A1 ARG 218 HA -0.03 0.30 0.99 -0.75 4.34 4.84 1sq9A1 ARG 218 HB2 -0.02 -0.13 0.01 -0.04 1.90 1.73 1sq9A1 ARG 218 HB3 -0.02 0.13 0.03 -0.04 1.80 1.90 1sq9A1 ARG 218 HG2 -0.02 0.12 -0.14 -0.04 1.67 1.59 1sq9A1 ARG 218 HG3 -0.02 -0.03 -0.28 -0.04 1.67 1.30 1sq9A1 ARG 218 HD2 -0.01 -0.06 -0.02 -0.04 3.22 3.10 1sq9A1 ARG 218 HD3 -0.01 0.02 -0.00 -0.04 3.22 3.18 1sq9A1 PRO 219 HA -0.06 0.02 0.64 -0.51 4.44 4.53 1sq9A1 PRO 219 HB2 -0.04 0.03 -0.08 -0.04 2.28 2.15 1sq9A1 PRO 219 HB3 -0.05 0.03 -0.00 -0.04 2.02 1.96 1sq9A1 PRO 219 HG2 -0.02 0.03 0.08 -0.04 2.03 2.07 1sq9A1 PRO 219 HG3 -0.04 0.07 0.04 -0.04 2.03 2.05 1sq9A1 PRO 219 HD2 -0.03 0.09 0.25 -0.04 3.68 3.95 1sq9A1 PRO 219 HD3 -0.05 0.16 0.11 -0.04 3.65 3.83 1sq9A1 LEU 220 H -0.13 0.66 0.49 -0.55 8.37 8.85 1sq9A1 LEU 220 HA 0.02 0.12 0.81 -0.75 4.35 4.54 1sq9A1 LEU 220 HB2 -0.30 0.01 0.06 -0.04 1.64 1.37 1sq9A1 LEU 220 HB3 0.09 0.02 -0.02 -0.04 1.64 1.68 1sq9A1 LEU 220 HG -0.05 -0.06 -0.09 -0.04 1.64 1.39 1sq9A1 LEU 220 HD13 -0.01 -0.00 -0.11 -0.04 0.93 0.76 1sq9A1 LEU 220 HD23 0.02 0.01 -0.04 -0.04 0.89 0.84 1sq9A1 TYR 221 H -0.34 0.38 0.34 -0.55 8.29 8.12 1sq9A1 TYR 221 HA 0.04 0.11 0.47 -0.75 4.56 4.43 1sq9A1 TYR 221 HB2 0.10 0.02 0.10 -0.04 3.06 3.24 1sq9A1 TYR 221 HB3 0.08 0.16 -0.06 -0.04 2.98 3.12 1sq9A1 TYR 221 HD2 0.16 0.03 -0.37 -0.04 7.15 6.93 1sq9A1 TYR 221 HE2 0.18 0.07 -0.24 -0.04 6.85 6.82 1sq9A1 ASN 222 H 0.22 0.33 0.24 -0.55 8.53 8.77 1sq9A1 ASN 222 HA -0.01 0.19 1.00 -0.75 4.76 5.19 1sq9A1 ASN 222 HB2 -0.10 0.07 0.08 -0.04 2.88 2.89 1sq9A1 ASN 222 HB3 -0.05 -0.03 -0.05 -0.04 2.79 2.62 1sq9A1 ASN 222 HD21 -0.02 -0.01 -0.13 -0.04 7.03 6.82 1sq9A1 ASN 222 HD22 -0.04 0.04 -0.37 -0.04 7.74 7.32 1sq9A1 PHE 223 H -0.38 0.57 0.40 -0.55 8.34 8.38 1sq9A1 PHE 223 HA 0.02 0.17 0.88 -0.75 4.62 4.95 1sq9A1 PHE 223 HB2 0.03 0.04 0.13 -0.04 3.15 3.30 1sq9A1 PHE 223 HB3 0.06 0.06 -0.13 -0.04 3.06 3.01 1sq9A1 PHE 223 HD2 0.03 0.04 -0.33 -0.04 7.28 6.98 1sq9A1 PHE 223 HE2 -0.48 -0.03 -0.21 -0.04 7.38 6.62 1sq9A1 PHE 223 HZ -0.73 -0.04 -0.21 -0.04 7.32 6.29 1sq9A1 GLU 224 H 0.22 0.24 0.17 -0.55 8.60 8.69 1sq9A1 GLU 224 HA -0.00 0.21 0.93 -0.75 4.29 4.68 1sq9A1 GLU 224 HB2 0.06 0.02 -0.04 -0.04 2.09 2.09 1sq9A1 GLU 224 HB3 0.03 -0.01 -0.07 -0.04 1.99 1.90 1sq9A1 GLU 224 HG2 -0.02 0.02 -0.32 -0.04 2.34 1.98 1sq9A1 GLU 224 HG3 0.04 -0.02 -0.15 -0.04 2.34 2.16 1sq9A1 SER 225 H 0.02 0.49 0.19 -0.55 8.46 8.61 1sq9A1 SER 225 HA 0.14 0.02 0.44 -0.75 4.49 4.33 1sq9A1 SER 225 HB2 -0.00 -0.12 0.21 -0.04 3.95 4.00 1sq9A1 SER 225 HB3 -0.34 0.00 0.04 -0.04 3.93 3.58 1sq9A1 GLN 226 H 0.07 0.09 -0.02 -0.55 8.47 8.06 1sq9A1 GLN 226 HA 0.06 -0.05 0.23 -0.75 4.36 3.85 1sq9A1 GLN 226 HB2 0.07 -0.07 0.07 -0.04 2.15 2.18 1sq9A1 GLN 226 HB3 0.08 0.33 0.55 -0.04 2.02 2.94 1sq9A1 GLN 226 HG2 0.13 -0.01 -0.50 -0.04 2.40 1.97 1sq9A1 GLN 226 HG3 0.16 -0.06 -0.17 -0.04 2.39 2.29 1sq9A1 GLN 226 HE21 0.05 -0.02 -0.04 -0.04 6.97 6.93 1sq9A1 GLN 226 HE22 0.11 -0.02 -0.07 -0.04 7.69 7.66 1sq9A1 HIS 227 H 0.04 0.15 0.03 -0.55 8.41 8.08 1sq9A1 HIS 227 HA 0.05 0.05 0.20 -0.75 4.63 4.17 1sq9A1 HIS 227 HB2 0.08 0.00 -0.38 -0.04 3.26 2.91 1sq9A1 HIS 227 HB3 0.09 0.07 0.15 -0.04 3.20 3.46 1sq9A1 HIS 227 HD2 0.05 0.01 -0.04 -0.04 6.97 6.95 1sq9A1 HIS 227 HE1 0.03 0.00 -0.03 -0.04 7.75 7.72 1sq9A1 ASN 231 HA 0.02 -0.06 0.25 -0.75 4.76 4.22 1sq9A1 ASN 231 HB2 0.03 -0.00 0.10 -0.04 2.88 2.96 1sq9A1 ASN 231 HB3 0.01 -0.13 0.19 -0.04 2.79 2.83 1sq9A1 ASN 231 HD21 0.02 -0.01 -0.03 -0.04 7.03 6.97 1sq9A1 ASN 231 HD22 0.01 -0.00 0.01 -0.04 7.74 7.72 1sq9A1 ASN 232 H 0.01 0.09 0.21 -0.55 8.53 8.30 1sq9A1 ASN 232 HA 0.04 0.05 0.62 -0.75 4.76 4.71 1sq9A1 ASN 232 HB2 0.02 0.05 0.17 -0.04 2.88 3.07 1sq9A1 ASN 232 HB3 0.08 -0.06 0.10 -0.04 2.79 2.87 1sq9A1 ASN 232 HD21 0.05 0.04 0.02 -0.04 7.03 7.09 1sq9A1 ASN 232 HD22 0.03 0.03 0.07 -0.04 7.74 7.84 1sq9A1 SER 233 H 0.03 0.01 0.16 -0.55 8.46 8.11 1sq9A1 SER 233 HA -0.04 0.16 0.46 -0.75 4.49 4.32 1sq9A1 SER 233 HB2 -0.19 0.07 0.14 -0.04 3.95 3.93 1sq9A1 SER 233 HB3 -0.23 -0.08 0.11 -0.04 3.93 3.69 1sq9A1 ASN 234 H 0.00 0.18 0.13 -0.55 8.53 8.30 1sq9A1 ASN 234 HA 0.14 0.57 0.66 -0.75 4.76 5.38 1sq9A1 ASN 234 HB2 0.13 -0.06 0.10 -0.04 2.88 3.01 1sq9A1 ASN 234 HB3 0.12 0.04 -0.05 -0.04 2.79 2.86 1sq9A1 ASN 234 HD21 0.05 0.06 -0.03 -0.04 7.03 7.07 1sq9A1 ASN 234 HD22 0.10 -0.38 -0.13 -0.04 7.74 7.29 1sq9A1 SER 235 H -0.05 -0.03 0.05 -0.55 8.46 7.89 1sq9A1 SER 235 HA 0.00 -0.06 0.28 -0.75 4.49 3.97 1sq9A1 SER 235 HB2 -0.09 0.09 0.22 -0.04 3.95 4.14 1sq9A1 SER 235 HB3 -0.15 -0.09 0.08 -0.04 3.93 3.72 1sq9A1 ILE 236 H 0.00 0.33 0.28 -0.55 8.25 8.31 1sq9A1 ILE 236 HA 0.09 0.18 0.74 -0.75 4.18 4.43 1sq9A1 ILE 236 HB -0.05 -0.10 -0.01 -0.04 1.89 1.69 1sq9A1 ILE 236 HG12 -0.01 -0.06 0.10 -0.04 1.49 1.48 1sq9A1 ILE 236 HG13 -0.07 0.02 -0.11 -0.04 1.21 1.00 1sq9A1 ILE 236 HG23 -0.02 -0.01 -0.17 -0.04 0.93 0.69 1sq9A1 ILE 236 HD13 -0.02 0.06 -0.10 -0.04 0.88 0.78 1sq9A1 ARG 237 H 0.06 0.69 0.34 -0.55 8.46 9.00 1sq9A1 ARG 237 HA 0.02 0.17 0.98 -0.75 4.34 4.76 1sq9A1 ARG 237 HB2 0.05 0.06 -0.00 -0.04 1.90 1.96 1sq9A1 ARG 237 HB3 0.04 0.13 0.09 -0.04 1.80 2.03 1sq9A1 ARG 237 HG2 -0.06 0.00 -0.20 -0.04 1.67 1.37 1sq9A1 ARG 237 HG3 -0.02 -0.06 -0.20 -0.04 1.67 1.36 1sq9A1 ARG 237 HD2 0.04 0.08 -0.18 -0.04 3.22 3.13 1sq9A1 ARG 237 HD3 -0.05 0.04 -0.02 -0.04 3.22 3.16 1sq9A1 SER 238 H 0.04 0.27 0.23 -0.55 8.46 8.46 1sq9A1 SER 238 HA 0.03 0.13 0.66 -0.75 4.49 4.56 1sq9A1 SER 238 HB2 0.05 0.27 -0.23 -0.04 3.95 3.99 1sq9A1 SER 238 HB3 0.03 -0.12 -0.09 -0.04 3.93 3.71 1sq9A1 VAL 239 H 0.01 0.32 0.09 -0.55 8.24 8.11 1sq9A1 VAL 239 HA -0.01 0.29 0.90 -0.75 4.13 4.55 1sq9A1 VAL 239 HB -0.14 0.01 -0.17 -0.04 2.12 1.78 1sq9A1 VAL 239 HG13 -0.08 -0.01 -0.36 -0.04 0.97 0.48 1sq9A1 VAL 239 HG23 -0.08 -0.00 -0.35 -0.04 0.95 0.48 1sq9A1 LYS 240 H 0.02 0.68 0.19 -0.55 8.42 8.76 1sq9A1 LYS 240 HA 0.09 0.15 0.85 -0.75 4.32 4.65 1sq9A1 LYS 240 HB2 0.22 -0.07 -0.04 -0.04 1.87 1.94 1sq9A1 LYS 240 HB3 0.40 0.08 -0.07 -0.04 1.79 2.16 1sq9A1 LYS 240 HG2 0.07 -0.12 -0.53 -0.04 1.46 0.84 1sq9A1 LYS 240 HG3 0.10 -0.03 -0.23 -0.04 1.46 1.26 1sq9A1 LYS 240 HD2 0.19 -0.04 0.11 -0.04 1.69 1.91 1sq9A1 LYS 240 HD3 0.13 0.14 0.23 -0.04 1.68 2.14 1sq9A1 LYS 240 HE2 0.08 -0.09 0.10 -0.04 2.99 3.04 1sq9A1 LYS 240 HE3 0.10 0.22 0.20 -0.04 2.99 3.46 1sq9A1 PHE 241 H 0.24 0.14 0.06 -0.55 8.34 8.23 1sq9A1 PHE 241 HA 0.10 0.13 0.70 -0.75 4.62 4.79 1sq9A1 PHE 241 HB2 0.03 -0.03 0.02 -0.04 3.15 3.12 1sq9A1 PHE 241 HB3 -0.01 0.17 -0.01 -0.04 3.06 3.18 1sq9A1 PHE 241 HD2 0.05 0.06 -0.24 -0.04 7.28 7.11 1sq9A1 PHE 241 HE2 0.04 0.07 -0.30 -0.04 7.38 7.15 1sq9A1 PHE 241 HZ 0.00 0.07 -0.61 -0.04 7.32 6.74 1sq9A1 SER 242 H 0.00 0.55 0.23 -0.55 8.46 8.69 1sq9A1 SER 242 HA -1.79 0.05 0.50 -0.75 4.49 2.49 1sq9A1 SER 242 HB2 -0.48 -0.06 0.05 -0.04 3.95 3.42 1sq9A1 SER 242 HB3 -0.16 0.03 0.15 -0.04 3.93 3.91 1sq9A1 PRO 243 HA -0.07 0.02 0.51 -0.51 4.44 4.39 1sq9A1 PRO 243 HB2 -0.05 0.05 0.03 -0.04 2.28 2.27 1sq9A1 PRO 243 HB3 -0.04 -0.00 0.12 -0.04 2.02 2.06 1sq9A1 PRO 243 HG2 -0.12 0.06 -0.36 -0.04 2.03 1.57 1sq9A1 PRO 243 HG3 -0.07 0.17 -0.16 -0.04 2.03 1.93 1sq9A1 PRO 243 HD2 -0.69 -0.01 0.24 -0.04 3.68 3.18 1sq9A1 PRO 243 HD3 -0.33 0.15 0.18 -0.04 3.65 3.61 1sq9A1 GLN 244 H -0.16 0.04 -0.25 -0.55 8.47 7.56 1sq9A1 GLN 244 HA -0.04 0.19 0.92 -0.75 4.36 4.67 1sq9A1 GLN 244 HB2 -0.02 -0.07 0.07 -0.04 2.15 2.09 1sq9A1 GLN 244 HB3 -0.04 0.14 0.03 -0.04 2.02 2.11 1sq9A1 GLN 244 HG2 -0.07 -0.03 0.04 -0.04 2.40 2.30 1sq9A1 GLN 244 HG3 -0.03 -0.04 -0.38 -0.04 2.39 1.89 1sq9A1 GLN 244 HE21 0.03 -0.08 -0.17 -0.04 6.97 6.70 1sq9A1 GLN 244 HE22 0.01 -0.04 -0.33 -0.04 7.69 7.30 1sq9A1 GLY 245 H -0.01 0.10 0.11 -0.55 8.43 8.07 1sq9A1 GLY 245 HA2 0.00 0.02 0.32 -0.51 4.01 3.84 1sq9A1 GLY 245 HA3 0.00 0.02 0.32 -0.51 4.01 3.84 1sq9A1 SER 246 H 0.03 0.13 0.05 -0.55 8.46 8.13 1sq9A1 SER 246 HA 0.06 0.30 0.91 -0.75 4.49 5.01 1sq9A1 SER 246 HB2 0.05 -0.17 0.18 -0.04 3.95 3.98 1sq9A1 SER 246 HB3 0.02 0.08 -0.00 -0.04 3.93 3.99 1sq9A1 LEU 247 H 0.08 0.39 -0.16 -0.55 8.37 8.13 1sq9A1 LEU 247 HA 0.11 0.33 1.00 -0.75 4.35 5.04 1sq9A1 LEU 247 HB2 0.07 -0.03 -0.09 -0.04 1.64 1.55 1sq9A1 LEU 247 HB3 0.05 0.04 0.05 -0.04 1.64 1.74 1sq9A1 LEU 247 HG 0.20 -0.01 -0.34 -0.04 1.64 1.45 1sq9A1 LEU 247 HD13 0.08 0.03 -0.11 -0.04 0.93 0.89 1sq9A1 LEU 247 HD23 0.18 -0.00 -0.13 -0.04 0.89 0.90 1sq9A1 LEU 248 H 0.16 0.55 0.30 -0.55 8.37 8.84 1sq9A1 LEU 248 HA 0.08 0.16 0.84 -0.75 4.35 4.68 1sq9A1 LEU 248 HB2 0.02 -0.01 -0.23 -0.04 1.64 1.37 1sq9A1 LEU 248 HB3 0.16 0.01 -0.06 -0.04 1.64 1.71 1sq9A1 LEU 248 HG 0.03 0.04 -0.49 -0.04 1.64 1.17 1sq9A1 LEU 248 HD13 -0.64 0.02 -0.37 -0.04 0.93 -0.11 1sq9A1 LEU 248 HD23 -0.00 -0.01 -0.25 -0.04 0.89 0.59 1sq9A1 ALA 249 H 0.20 0.78 0.25 -0.55 8.40 9.09 1sq9A1 ALA 249 HA 0.14 0.22 0.90 -0.75 4.34 4.84 1sq9A1 ALA 249 HB3 0.05 -0.01 -0.06 -0.04 1.41 1.34 1sq9A1 ILE 250 H 0.18 0.71 0.30 -0.55 8.25 8.88 1sq9A1 ILE 250 HA 0.09 0.23 1.01 -0.75 4.18 4.76 1sq9A1 ILE 250 HB 0.33 -0.00 0.10 -0.04 1.89 2.28 1sq9A1 ILE 250 HG12 0.24 -0.05 -0.52 -0.04 1.49 1.12 1sq9A1 ILE 250 HG13 0.12 0.01 -0.20 -0.04 1.21 1.10 1sq9A1 ILE 250 HG23 0.09 0.00 -0.19 -0.04 0.93 0.79 1sq9A1 ILE 250 HD13 -0.01 0.01 -0.17 -0.04 0.88 0.67 1sq9A1 ALA 251 H 0.09 0.59 0.30 -0.55 8.40 8.83 1sq9A1 ALA 251 HA 0.09 0.32 1.02 -0.75 4.34 5.02 1sq9A1 ALA 251 HB3 0.04 -0.03 -0.00 -0.04 1.41 1.38 1sq9A1 HIS 252 H -0.04 0.59 0.35 -0.55 8.41 8.75 1sq9A1 HIS 252 HA 0.06 0.16 0.81 -0.75 4.63 4.90 1sq9A1 HIS 252 HB2 0.09 0.20 -0.14 -0.04 3.26 3.36 1sq9A1 HIS 252 HB3 0.08 -0.05 -0.21 -0.04 3.20 2.98 1sq9A1 HIS 252 HD2 0.12 0.09 -0.35 -0.04 6.97 6.79 1sq9A1 HIS 252 HE1 0.13 0.04 -0.12 -0.04 7.75 7.75 1sq9A1 ASP 253 H 0.12 0.44 0.07 -0.55 8.40 8.48 1sq9A1 ASP 253 HA 0.35 0.13 0.56 -0.75 4.63 4.92 1sq9A1 ASP 253 HB2 -0.02 -0.13 -0.22 -0.04 2.71 2.30 1sq9A1 ASP 253 HB3 0.14 -0.05 -0.09 -0.04 2.70 2.66 1sq9A1 SER 254 H 0.34 0.54 0.08 -0.55 8.46 8.86 1sq9A1 SER 254 HA 0.23 0.20 0.76 -0.75 4.49 4.93 1sq9A1 SER 254 HB2 0.25 0.07 -0.22 -0.04 3.95 4.01 1sq9A1 SER 254 HB3 0.39 -0.04 0.01 -0.04 3.93 4.25 1sq9A1 ASN 255 H 0.18 0.31 0.07 -0.55 8.53 8.55 1sq9A1 ASN 255 HA 0.14 -0.02 0.39 -0.75 4.76 4.52 1sq9A1 ASN 255 HB2 0.23 0.14 -0.13 -0.04 2.88 3.08 1sq9A1 ASN 255 HB3 0.15 0.01 0.19 -0.04 2.79 3.09 1sq9A1 ASN 255 HD21 -0.02 0.02 -0.02 -0.04 7.03 6.97 1sq9A1 ASN 255 HD22 0.13 0.04 -0.08 -0.04 7.74 7.79 1sq9A1 SER 256 H 0.38 0.05 -0.05 -0.55 8.46 8.30 1sq9A1 SER 256 HA -0.21 -0.07 0.34 -0.75 4.49 3.79 1sq9A1 SER 256 HB2 -0.35 -0.07 0.15 -0.04 3.95 3.65 1sq9A1 SER 256 HB3 -0.12 -0.09 -0.30 -0.04 3.93 3.38 1sq9A1 PHE 257 H 0.07 0.41 -0.63 -0.55 8.34 7.65 1sq9A1 PHE 257 HA -0.39 0.25 0.60 -0.75 4.62 4.32 1sq9A1 PHE 257 HB2 -1.06 0.11 -0.04 -0.04 3.15 2.12 1sq9A1 PHE 257 HB3 -0.78 -0.01 0.04 -0.04 3.06 2.27 1sq9A1 PHE 257 HD2 -0.46 0.10 0.01 -0.04 7.28 6.89 1sq9A1 PHE 257 HE2 -0.15 -0.03 0.02 -0.04 7.38 7.18 1sq9A1 PHE 257 HZ -0.10 -0.05 -0.00 -0.04 7.32 7.13 1sq9A1 GLY 258 H 0.15 0.70 0.15 -0.55 8.43 8.89 1sq9A1 GLY 258 HA2 0.23 0.07 0.83 -0.51 4.01 4.62 1sq9A1 GLY 258 HA3 0.18 0.08 0.29 -0.51 4.01 4.05 1sq9A1 CYS 259 H -0.01 0.66 0.35 -0.55 8.50 8.96 1sq9A1 CYS 259 HA 0.06 0.04 1.20 -0.75 4.58 5.12 1sq9A1 CYS 259 HB2 -0.78 0.16 0.06 -0.04 2.97 2.37 1sq9A1 CYS 259 HB3 -0.23 -0.01 -0.02 -0.04 2.97 2.68 1sq9A1 ILE 260 H -0.09 0.32 0.22 -0.55 8.25 8.15 1sq9A1 ILE 260 HA 0.02 0.35 0.98 -0.75 4.18 4.78 1sq9A1 ILE 260 HB -0.35 -0.04 0.14 -0.04 1.89 1.59 1sq9A1 ILE 260 HG12 -0.06 0.05 -0.14 -0.04 1.49 1.31 1sq9A1 ILE 260 HG13 -0.05 -0.10 -0.42 -0.04 1.21 0.60 1sq9A1 ILE 260 HG23 -0.17 -0.00 -0.23 -0.04 0.93 0.48 1sq9A1 ILE 260 HD13 -0.30 -0.01 -0.17 -0.04 0.88 0.36 1sq9A1 THR 261 H 0.23 0.66 0.32 -0.55 8.28 8.94 1sq9A1 THR 261 HA -0.03 0.19 1.15 -0.75 4.39 4.95 1sq9A1 THR 261 HB 0.34 -0.03 0.09 -0.04 4.32 4.67 1sq9A1 THR 261 HG23 -0.32 0.04 0.03 -0.04 1.22 0.93 1sq9A1 LEU 262 H -0.18 0.82 0.33 -0.55 8.37 8.80 1sq9A1 LEU 262 HA 0.06 0.26 0.98 -0.75 4.35 4.90 1sq9A1 LEU 262 HB2 -0.09 -0.06 -0.08 -0.04 1.64 1.37 1sq9A1 LEU 262 HB3 0.00 -0.00 -0.11 -0.04 1.64 1.49 1sq9A1 LEU 262 HG -0.09 -0.03 -0.39 -0.04 1.64 1.08 1sq9A1 LEU 262 HD13 -0.03 0.01 -0.22 -0.04 0.93 0.65 1sq9A1 LEU 262 HD23 0.01 0.00 -0.24 -0.04 0.89 0.62 1sq9A1 TYR 263 H 0.18 0.59 0.36 -0.55 8.29 8.87 1sq9A1 TYR 263 HA -0.09 0.21 1.09 -0.75 4.56 5.02 1sq9A1 TYR 263 HB2 -0.02 -0.06 -0.09 -0.04 3.06 2.84 1sq9A1 TYR 263 HB3 -0.19 0.05 -0.27 -0.04 2.98 2.53 1sq9A1 TYR 263 HD2 -0.31 0.15 -0.43 -0.04 7.15 6.52 1sq9A1 TYR 263 HE2 -0.20 0.02 -0.13 -0.04 6.85 6.50 1sq9A1 GLU 264 H 0.04 0.57 0.21 -0.55 8.60 8.87 1sq9A1 GLU 264 HA 0.08 0.42 0.92 -0.75 4.29 4.96 1sq9A1 GLU 264 HB2 0.05 -0.03 0.15 -0.04 2.09 2.22 1sq9A1 GLU 264 HB3 0.03 0.06 0.09 -0.04 1.99 2.13 1sq9A1 GLU 264 HG2 0.05 0.08 0.04 -0.04 2.34 2.47 1sq9A1 GLU 264 HG3 0.03 0.20 0.18 -0.04 2.34 2.70 1sq9A1 THR 265 H 0.11 0.48 0.13 -0.55 8.28 8.45 1sq9A1 THR 265 HA 0.24 0.17 0.52 -0.75 4.39 4.56 1sq9A1 THR 265 HB 0.27 0.03 -0.01 -0.04 4.32 4.57 1sq9A1 THR 265 HG23 0.33 0.03 -0.36 -0.04 1.22 1.18 1sq9A1 GLU 266 H -0.01 0.06 -0.16 -0.55 8.60 7.94 1sq9A1 GLU 266 HA -0.16 0.15 0.53 -0.75 4.29 4.06 1sq9A1 GLU 266 HB2 -0.17 -0.01 0.08 -0.04 2.09 1.94 1sq9A1 GLU 266 HB3 -0.30 -0.06 0.07 -0.04 1.99 1.67 1sq9A1 GLU 266 HG2 -1.91 0.04 -0.19 -0.04 2.34 0.23 1sq9A1 GLU 266 HG3 -0.49 0.04 0.05 -0.04 2.34 1.89 1sq9A1 PHE 267 H -0.04 -0.03 -0.08 -0.55 8.34 7.63 1sq9A1 PHE 267 HA -0.35 0.32 0.89 -0.75 4.62 4.73 1sq9A1 PHE 267 HB2 -0.12 -0.08 -0.02 -0.04 3.15 2.88 1sq9A1 PHE 267 HB3 -0.17 0.05 0.06 -0.04 3.06 2.97 1sq9A1 PHE 267 HD2 -0.05 0.01 -0.04 -0.04 7.28 7.16 1sq9A1 PHE 267 HE2 -0.01 0.00 -0.04 -0.04 7.38 7.29 1sq9A1 PHE 267 HZ -0.00 -0.00 -0.04 -0.04 7.32 7.23 1sq9A1 GLY 268 H -0.07 0.19 0.01 -0.55 8.43 8.01 1sq9A1 GLY 268 HA2 -0.00 0.05 0.18 -0.51 4.01 3.73 1sq9A1 GLY 268 HA3 -0.28 0.10 0.42 -0.51 4.01 3.74 1sq9A1 GLU 269 H 0.00 -0.07 -0.10 -0.55 8.60 7.89 1sq9A1 GLU 269 HA -0.05 0.12 0.47 -0.75 4.29 4.07 1sq9A1 GLU 269 HB2 -0.01 -0.02 0.03 -0.04 2.09 2.05 1sq9A1 GLU 269 HB3 -0.00 -0.10 0.03 -0.04 1.99 1.87 1sq9A1 GLU 269 HG2 -0.07 0.31 -0.13 -0.04 2.34 2.40 1sq9A1 GLU 269 HG3 -0.05 -0.02 0.05 -0.04 2.34 2.27 1sq9A1 ARG 270 H -0.10 0.14 0.21 -0.55 8.46 8.16 1sq9A1 ARG 270 HA -0.92 0.11 0.58 -0.75 4.34 3.35 1sq9A1 ARG 270 HB2 -0.26 0.06 0.15 -0.04 1.90 1.81 1sq9A1 ARG 270 HB3 -0.17 -0.04 0.20 -0.04 1.80 1.75 1sq9A1 ARG 270 HG2 -0.33 -0.06 -0.10 -0.04 1.67 1.15 1sq9A1 ARG 270 HG3 -0.51 0.01 0.06 -0.04 1.67 1.19 1sq9A1 ARG 270 HD2 -0.09 0.05 0.02 -0.04 3.22 3.16 1sq9A1 ARG 270 HD3 -0.11 -0.03 -0.06 -0.04 3.22 2.98 1sq9A1 ILE 271 H -0.33 0.71 0.46 -0.55 8.25 8.55 1sq9A1 ILE 271 HA -0.11 0.25 1.11 -0.75 4.18 4.68 1sq9A1 ILE 271 HB -0.05 -0.01 0.06 -0.04 1.89 1.85 1sq9A1 ILE 271 HG12 -0.07 -0.08 -0.21 -0.04 1.49 1.08 1sq9A1 ILE 271 HG13 -0.09 0.08 -0.29 -0.04 1.21 0.87 1sq9A1 ILE 271 HG23 -0.04 0.01 -0.18 -0.04 0.93 0.68 1sq9A1 ILE 271 HD13 0.00 -0.02 -0.19 -0.04 0.88 0.63 1sq9A1 GLY 272 H -0.22 0.30 0.29 -0.55 8.43 8.25 1sq9A1 GLY 272 HA2 -0.09 0.08 0.35 -0.51 4.01 3.84 1sq9A1 GLY 272 HA3 -0.08 0.13 0.46 -0.51 4.01 4.00 1sq9A1 SER 273 H -0.09 0.36 0.24 -0.55 8.46 8.42 1sq9A1 SER 273 HA -0.12 0.11 0.83 -0.75 4.49 4.55 1sq9A1 SER 273 HB2 -0.10 0.09 0.16 -0.04 3.95 4.06 1sq9A1 SER 273 HB3 -0.09 -0.02 -0.11 -0.04 3.93 3.67 1sq9A1 LEU 274 H -0.27 0.51 0.26 -0.55 8.37 8.33 1sq9A1 LEU 274 HA -0.30 0.28 0.91 -0.75 4.35 4.48 1sq9A1 LEU 274 HB2 -1.03 -0.07 0.06 -0.04 1.64 0.55 1sq9A1 LEU 274 HB3 -2.11 0.01 -0.12 -0.04 1.64 -0.62 1sq9A1 LEU 274 HG -0.37 -0.05 -0.31 -0.04 1.64 0.87 1sq9A1 LEU 274 HD13 -0.76 -0.02 -0.21 -0.04 0.93 -0.10 1sq9A1 LEU 274 HD23 -0.15 0.06 -0.20 -0.04 0.89 0.57 1sq9A1 SER 275 H 0.04 0.41 0.11 -0.55 8.46 8.48 1sq9A1 SER 275 HA 0.20 0.12 0.31 -0.75 4.49 4.37 1sq9A1 SER 275 HB2 0.03 -0.07 -0.18 -0.04 3.95 3.69 1sq9A1 SER 275 HB3 -0.06 0.06 -0.58 -0.04 3.93 3.31 1sq9A1 VAL 276 H 0.24 0.49 0.20 -0.55 8.24 8.63 1sq9A1 VAL 276 HA 0.14 0.18 0.90 -0.75 4.13 4.59 1sq9A1 VAL 276 HB 0.02 0.04 -0.00 -0.04 2.12 2.13 1sq9A1 VAL 276 HG13 -0.06 -0.02 -0.07 -0.04 0.97 0.78 1sq9A1 VAL 276 HG23 0.10 0.02 0.07 -0.04 0.95 1.10 1sq9A1 PRO 277 HA 0.02 0.23 0.64 -0.51 4.44 4.83 1sq9A1 PRO 277 HB2 0.02 -0.01 0.09 -0.04 2.28 2.33 1sq9A1 PRO 277 HB3 0.02 0.04 0.16 -0.04 2.02 2.20 1sq9A1 PRO 277 HG2 0.02 0.02 0.10 -0.04 2.03 2.12 1sq9A1 PRO 277 HG3 0.03 0.08 0.13 -0.04 2.03 2.22 1sq9A1 PRO 277 HD2 0.03 0.07 0.15 -0.04 3.68 3.88 1sq9A1 PRO 277 HD3 0.07 0.20 0.25 -0.04 3.65 4.12 1sq9A1 GLY 286 HA2 0.00 -0.01 -0.64 -0.51 4.01 2.85 1sq9A1 GLY 286 HA3 -0.02 -0.00 -0.11 -0.51 4.01 3.37 1sq9A1 GLU 287 H -0.08 0.06 -0.06 -0.55 8.60 7.98 1sq9A1 GLU 287 HA -0.40 0.07 0.40 -0.75 4.29 3.60 1sq9A1 GLU 287 HB2 -0.09 -0.03 -0.24 -0.04 2.09 1.69 1sq9A1 GLU 287 HB3 -0.51 -0.03 -0.07 -0.04 1.99 1.34 1sq9A1 GLU 287 HG2 -0.17 0.30 0.22 -0.04 2.34 2.65 1sq9A1 GLU 287 HG3 -0.12 -0.07 0.01 -0.04 2.34 2.12 1sq9A1 PHE 288 H 0.06 0.23 0.18 -0.55 8.34 8.25 1sq9A1 PHE 288 HA -0.01 0.20 0.91 -0.75 4.62 4.96 1sq9A1 PHE 288 HB2 0.07 -0.03 -0.06 -0.04 3.15 3.09 1sq9A1 PHE 288 HB3 0.11 0.13 0.12 -0.04 3.06 3.38 1sq9A1 PHE 288 HD2 -0.21 -0.04 -0.16 -0.04 7.28 6.82 1sq9A1 PHE 288 HE2 -0.43 -0.02 -0.07 -0.04 7.38 6.82 1sq9A1 PHE 288 HZ -0.34 -0.02 -0.06 -0.04 7.32 6.85 1sq9A1 ALA 289 H 0.23 0.38 0.45 -0.55 8.40 8.92 1sq9A1 ALA 289 HA 0.36 -0.01 0.58 -0.75 4.34 4.52 1sq9A1 ALA 289 HB3 0.18 0.02 -0.00 -0.04 1.41 1.57 1sq9A1 HIS 290 H 0.35 0.52 0.22 -0.55 8.41 8.96 1sq9A1 HIS 290 HA 0.14 0.18 0.73 -0.75 4.63 4.93 1sq9A1 HIS 290 HB2 0.11 0.12 -0.04 -0.04 3.26 3.41 1sq9A1 HIS 290 HB3 0.06 -0.23 0.01 -0.04 3.20 2.99 1sq9A1 HIS 290 HD2 0.26 -0.08 -0.54 -0.04 6.97 6.56 1sq9A1 HIS 290 HE1 -0.02 0.18 -0.24 -0.04 7.75 7.62 1sq9A1 SER 291 H 0.09 0.15 0.11 -0.55 8.46 8.26 1sq9A1 SER 291 HA 0.12 0.12 0.45 -0.75 4.49 4.42 1sq9A1 SER 291 HB2 -0.06 0.05 0.11 -0.04 3.95 4.01 1sq9A1 SER 291 HB3 0.03 0.03 0.09 -0.04 3.93 4.04 1sq9A1 SER 292 H 0.02 -0.05 -0.32 -0.55 8.46 7.56 1sq9A1 SER 292 HA -0.63 0.52 0.70 -0.75 4.49 4.33 1sq9A1 SER 292 HB2 -0.24 0.10 -0.16 -0.04 3.95 3.60 1sq9A1 SER 292 HB3 -0.08 -0.21 -0.17 -0.04 3.93 3.43 1sq9A1 TRP 293 H -1.03 0.14 0.02 -0.55 7.97 6.55 1sq9A1 TRP 293 HA 0.01 0.12 0.02 -0.75 4.62 4.01 1sq9A1 TRP 293 HB2 -0.06 -0.04 -0.12 -0.04 3.23 2.96 1sq9A1 TRP 293 HB3 -0.06 0.11 -0.09 -0.04 3.23 3.15 1sq9A1 TRP 293 HD1 -0.83 -0.01 0.02 -0.04 7.22 6.36 1sq9A1 TRP 293 HE1 -0.31 0.02 0.02 -0.04 10.20 9.90 1sq9A1 TRP 293 HE3 -0.02 0.08 -0.21 -0.04 7.59 7.40 1sq9A1 TRP 293 HZ2 -0.06 0.02 0.03 -0.04 7.44 7.39 1sq9A1 TRP 293 HZ3 -0.02 -0.11 -0.14 -0.04 7.13 6.82 1sq9A1 TRP 293 HH2 -0.06 -0.07 0.05 -0.04 7.19 7.08 1sq9A1 VAL 294 H 0.20 0.17 0.08 -0.55 8.24 8.15 1sq9A1 VAL 294 HA -0.17 0.11 0.75 -0.75 4.13 4.06 1sq9A1 VAL 294 HB 0.04 -0.02 0.12 -0.04 2.12 2.23 1sq9A1 VAL 294 HG13 -0.06 -0.01 -0.16 -0.04 0.97 0.70 1sq9A1 VAL 294 HG23 0.01 -0.03 -0.21 -0.04 0.95 0.68 1sq9A1 MET 295 H 0.03 0.60 0.31 -0.55 8.47 8.86 1sq9A1 MET 295 HA 0.09 0.05 0.52 -0.75 4.52 4.43 1sq9A1 MET 295 HB2 0.13 0.11 0.03 -0.04 2.15 2.38 1sq9A1 MET 295 HB3 0.18 0.08 0.11 -0.04 2.03 2.36 1sq9A1 MET 295 HG2 0.24 -0.14 -0.11 -0.04 2.63 2.59 1sq9A1 MET 295 HG3 0.35 0.08 -0.13 -0.04 2.56 2.82 1sq9A1 MET 295 HE3 0.02 0.02 -0.00 -0.04 2.10 2.09 1sq9A1 SER 296 H 0.01 0.25 0.16 -0.55 8.46 8.33 1sq9A1 SER 296 HA 0.04 0.17 0.69 -0.75 4.49 4.63 1sq9A1 SER 296 HB2 0.07 0.32 -0.24 -0.04 3.95 4.05 1sq9A1 SER 296 HB3 0.02 -0.19 -0.08 -0.04 3.93 3.64 1sq9A1 LEU 297 H 0.02 0.31 0.24 -0.55 8.37 8.40 1sq9A1 LEU 297 HA -0.04 0.26 0.98 -0.75 4.35 4.80 1sq9A1 LEU 297 HB2 -0.01 -0.02 -0.10 -0.04 1.64 1.47 1sq9A1 LEU 297 HB3 -0.11 -0.00 -0.11 -0.04 1.64 1.37 1sq9A1 LEU 297 HG -0.01 -0.06 -0.45 -0.04 1.64 1.09 1sq9A1 LEU 297 HD13 -0.03 -0.01 -0.35 -0.04 0.93 0.50 1sq9A1 LEU 297 HD23 -0.06 0.02 -0.12 -0.04 0.89 0.68 1sq9A1 SER 298 H -0.04 0.57 0.23 -0.55 8.46 8.68 1sq9A1 SER 298 HA 0.15 0.12 0.67 -0.75 4.49 4.67 1sq9A1 SER 298 HB2 0.06 0.30 -0.13 -0.04 3.95 4.13 1sq9A1 SER 298 HB3 0.03 -0.11 -0.09 -0.04 3.93 3.72 1sq9A1 PHE 299 H 0.39 0.19 0.17 -0.55 8.34 8.54 1sq9A1 PHE 299 HA 0.17 0.14 0.94 -0.75 4.62 5.11 1sq9A1 PHE 299 HB2 0.09 0.03 0.16 -0.04 3.15 3.39 1sq9A1 PHE 299 HB3 0.03 0.09 0.09 -0.04 3.06 3.23 1sq9A1 PHE 299 HD2 0.09 0.01 -0.09 -0.04 7.28 7.24 1sq9A1 PHE 299 HE2 0.07 0.10 -0.29 -0.04 7.38 7.23 1sq9A1 PHE 299 HZ 0.06 -0.03 -0.18 -0.04 7.32 7.12 1sq9A1 ASN 300 H -0.04 0.45 0.28 -0.55 8.53 8.67 1sq9A1 ASN 300 HA -0.98 0.16 0.57 -0.75 4.76 3.76 1sq9A1 ASN 300 HB2 -0.76 -0.01 0.16 -0.04 2.88 2.23 1sq9A1 ASN 300 HB3 -1.38 0.11 0.07 -0.04 2.79 1.54 1sq9A1 ASN 300 HD21 -0.01 -0.02 0.01 -0.04 7.03 6.97 1sq9A1 ASN 300 HD22 -0.09 0.14 0.02 -0.04 7.74 7.76 1sq9A1 ASP 301 H -0.23 0.13 0.14 -0.55 8.40 7.89 1sq9A1 ASP 301 HA -0.07 0.19 0.37 -0.75 4.63 4.36 1sq9A1 ASP 301 HB2 -0.14 -0.01 0.15 -0.04 2.71 2.67 1sq9A1 ASP 301 HB3 -0.09 -0.06 0.13 -0.04 2.70 2.64 1sq9A1 SER 302 H -0.07 -0.01 -0.08 -0.55 8.46 7.75 1sq9A1 SER 302 HA -0.03 0.22 0.62 -0.75 4.49 4.55 1sq9A1 SER 302 HB2 -0.01 0.08 0.07 -0.04 3.95 4.05 1sq9A1 SER 302 HB3 -0.02 0.05 0.09 -0.04 3.93 4.00 1sq9A1 GLY 303 H -0.01 0.03 -0.29 -0.55 8.43 7.61 1sq9A1 GLY 303 HA2 0.09 0.10 0.30 -0.51 4.01 3.99 1sq9A1 GLY 303 HA3 -0.08 0.15 0.65 -0.51 4.01 4.22 1sq9A1 GLU 304 H 0.05 -0.03 -0.22 -0.55 8.60 7.86 1sq9A1 GLU 304 HA 0.11 0.12 0.44 -0.75 4.29 4.20 1sq9A1 GLU 304 HB2 0.05 -0.04 0.03 -0.04 2.09 2.09 1sq9A1 GLU 304 HB3 0.07 0.02 0.05 -0.04 1.99 2.09 1sq9A1 GLU 304 HG2 0.04 0.03 -0.02 -0.04 2.34 2.35 1sq9A1 GLU 304 HG3 0.03 0.02 -0.13 -0.04 2.34 2.21 1sq9A1 THR 305 H 0.12 -0.04 -0.10 -0.55 8.28 7.70 1sq9A1 THR 305 HA 0.22 0.45 1.17 -0.75 4.39 5.47 1sq9A1 THR 305 HB 0.14 -0.14 0.01 -0.04 4.32 4.29 1sq9A1 THR 305 HG23 0.43 0.03 -0.24 -0.04 1.22 1.40 1sq9A1 LEU 306 H 0.28 0.60 0.28 -0.55 8.37 8.98 1sq9A1 LEU 306 HA 0.00 0.18 0.97 -0.75 4.35 4.75 1sq9A1 LEU 306 HB2 -0.32 0.01 -0.14 -0.04 1.64 1.15 1sq9A1 LEU 306 HB3 0.05 -0.01 0.01 -0.04 1.64 1.64 1sq9A1 LEU 306 HG -0.11 0.06 -0.41 -0.04 1.64 1.14 1sq9A1 LEU 306 HD13 -1.05 0.02 -0.25 -0.04 0.93 -0.39 1sq9A1 LEU 306 HD23 -0.30 -0.00 -0.21 -0.04 0.89 0.33 1sq9A1 CYS 307 H 0.15 0.73 0.29 -0.55 8.50 9.13 1sq9A1 CYS 307 HA -0.28 0.33 1.06 -0.75 4.58 4.94 1sq9A1 CYS 307 HB2 -0.41 -0.06 -0.09 -0.04 2.97 2.37 1sq9A1 CYS 307 HB3 -0.29 0.00 0.02 -0.04 2.97 2.67 1sq9A1 SER 308 H -0.08 0.65 0.31 -0.55 8.46 8.79 1sq9A1 SER 308 HA -0.02 0.25 1.01 -0.75 4.49 4.98 1sq9A1 SER 308 HB2 0.09 0.02 -0.04 -0.04 3.95 3.98 1sq9A1 SER 308 HB3 0.21 -0.01 -0.13 -0.04 3.93 3.96 1sq9A1 ALA 309 H -0.07 0.67 0.23 -0.55 8.40 8.68 1sq9A1 ALA 309 HA -0.09 0.21 0.92 -0.75 4.34 4.63 1sq9A1 ALA 309 HB3 -0.04 -0.01 -0.16 -0.04 1.41 1.15 1sq9A1 GLY 310 H -0.02 0.57 0.31 -0.55 8.43 8.75 1sq9A1 GLY 310 HA2 -0.15 0.30 1.11 -0.51 4.01 4.76 1sq9A1 GLY 310 HA3 -0.06 -0.03 0.35 -0.51 4.01 3.75 1sq9A1 TRP 311 H 0.25 0.83 0.23 -0.55 7.97 8.73 1sq9A1 TRP 311 HA -0.07 0.02 0.54 -0.75 4.62 4.36 1sq9A1 TRP 311 HB2 0.19 0.08 0.12 -0.04 3.23 3.59 1sq9A1 TRP 311 HB3 -0.20 -0.10 0.06 -0.04 3.23 2.96 1sq9A1 TRP 311 HD1 -0.19 0.01 0.02 -0.04 7.22 7.02 1sq9A1 TRP 311 HE1 0.09 0.02 0.04 -0.04 10.20 10.31 1sq9A1 TRP 311 HE3 -0.13 0.05 -0.10 -0.04 7.59 7.37 1sq9A1 TRP 311 HZ2 0.07 0.01 0.03 -0.04 7.44 7.51 1sq9A1 TRP 311 HZ3 -1.04 0.03 -0.14 -0.04 7.13 5.94 1sq9A1 TRP 311 HH2 -0.01 -0.00 0.00 -0.04 7.19 7.13 1sq9A1 ASP 312 H 0.09 -0.00 -0.47 -0.55 8.40 7.46 1sq9A1 ASP 312 HA -0.12 0.21 0.52 -0.75 4.63 4.48 1sq9A1 ASP 312 HB2 -0.03 0.11 0.07 -0.04 2.71 2.82 1sq9A1 ASP 312 HB3 -0.02 -0.07 -0.03 -0.04 2.70 2.54 1sq9A1 GLY 313 H -0.07 0.28 -0.49 -0.55 8.43 7.60 1sq9A1 GLY 313 HA2 -0.13 0.23 0.10 -0.51 4.01 3.70 1sq9A1 GLY 313 HA3 -0.12 0.14 0.11 -0.51 4.01 3.64 1sq9A1 LYS 314 H 0.04 -0.04 -0.11 -0.55 8.42 7.76 1sq9A1 LYS 314 HA -0.07 0.30 1.16 -0.75 4.32 4.95 1sq9A1 LYS 314 HB2 0.03 -0.13 -0.09 -0.04 1.87 1.64 1sq9A1 LYS 314 HB3 -0.08 0.09 -0.09 -0.04 1.79 1.67 1sq9A1 LYS 314 HG2 -0.07 0.10 -0.26 -0.04 1.46 1.19 1sq9A1 LYS 314 HG3 -0.03 0.04 -0.38 -0.04 1.46 1.05 1sq9A1 LYS 314 HD2 -0.09 -0.06 -0.10 -0.04 1.69 1.40 1sq9A1 LYS 314 HD3 -0.09 0.01 -0.14 -0.04 1.68 1.42 1sq9A1 LYS 314 HE2 -0.04 0.03 -0.09 -0.04 2.99 2.85 1sq9A1 LYS 314 HE3 -0.04 -0.01 -0.07 -0.04 2.99 2.83 1sq9A1 LEU 315 H -0.11 0.68 0.32 -0.55 8.37 8.71 1sq9A1 LEU 315 HA -0.17 0.32 1.03 -0.75 4.35 4.77 1sq9A1 LEU 315 HB2 -0.24 -0.08 0.13 -0.04 1.64 1.42 1sq9A1 LEU 315 HB3 -0.64 0.02 -0.07 -0.04 1.64 0.91 1sq9A1 LEU 315 HG -0.20 -0.01 -0.19 -0.04 1.64 1.19 1sq9A1 LEU 315 HD13 -0.50 -0.01 -0.20 -0.04 0.93 0.18 1sq9A1 LEU 315 HD23 -0.21 0.02 -0.11 -0.04 0.89 0.54 1sq9A1 ARG 316 H -0.13 0.51 0.24 -0.55 8.46 8.52 1sq9A1 ARG 316 HA -0.30 0.26 1.13 -0.75 4.34 4.68 1sq9A1 ARG 316 HB2 -0.07 -0.04 0.03 -0.04 1.90 1.77 1sq9A1 ARG 316 HB3 -1.01 0.04 -0.04 -0.04 1.80 0.75 1sq9A1 ARG 316 HG2 -0.34 0.03 -0.03 -0.04 1.67 1.28 1sq9A1 ARG 316 HG3 -0.40 -0.10 -0.26 -0.04 1.67 0.87 1sq9A1 ARG 316 HD2 -0.43 0.18 -0.01 -0.04 3.22 2.92 1sq9A1 ARG 316 HD3 -0.61 -0.02 -0.06 -0.04 3.22 2.49 1sq9A1 PHE 317 H -0.15 0.70 0.32 -0.55 8.34 8.66 1sq9A1 PHE 317 HA -0.06 0.24 0.97 -0.75 4.62 5.02 1sq9A1 PHE 317 HB2 -0.06 -0.04 0.12 -0.04 3.15 3.13 1sq9A1 PHE 317 HB3 0.06 -0.00 -0.09 -0.04 3.06 2.99 1sq9A1 PHE 317 HD2 -0.22 0.08 -0.24 -0.04 7.28 6.85 1sq9A1 PHE 317 HE2 -0.78 -0.01 -0.24 -0.04 7.38 6.31 1sq9A1 PHE 317 HZ -0.76 -0.02 -0.25 -0.04 7.32 6.26 1sq9A1 TRP 318 H 0.34 0.73 0.32 -0.55 7.97 8.81 1sq9A1 TRP 318 HA 0.08 0.19 0.99 -0.75 4.62 5.14 1sq9A1 TRP 318 HB2 0.03 -0.09 -0.02 -0.04 3.23 3.11 1sq9A1 TRP 318 HB3 0.04 0.09 -0.28 -0.04 3.23 3.04 1sq9A1 TRP 318 HD1 -0.06 0.21 -0.18 -0.04 7.22 7.16 1sq9A1 TRP 318 HE1 0.04 -0.04 -0.18 -0.04 10.20 9.98 1sq9A1 TRP 318 HE3 0.03 0.06 -0.59 -0.04 7.59 7.04 1sq9A1 TRP 318 HZ2 0.01 0.07 -0.13 -0.04 7.44 7.35 1sq9A1 TRP 318 HZ3 0.01 0.22 -0.25 -0.04 7.13 7.06 1sq9A1 TRP 318 HH2 -0.01 -0.01 -0.29 -0.04 7.19 6.84 1sq9A1 ASP 319 H 0.25 0.80 0.29 -0.55 8.40 9.19 1sq9A1 ASP 319 HA 0.18 0.19 0.77 -0.75 4.63 5.02 1sq9A1 ASP 319 HB2 0.12 0.08 0.11 -0.04 2.71 2.98 1sq9A1 ASP 319 HB3 0.14 -0.03 0.21 -0.04 2.70 2.97 1sq9A1 VAL 320 H 0.18 0.62 0.25 -0.55 8.24 8.75 1sq9A1 VAL 320 HA 0.14 0.06 0.24 -0.75 4.13 3.82 1sq9A1 VAL 320 HB 0.16 -0.02 0.10 -0.04 2.12 2.31 1sq9A1 VAL 320 HG13 0.17 0.00 -0.15 -0.04 0.97 0.96 1sq9A1 VAL 320 HG23 0.29 0.07 -0.21 -0.04 0.95 1.05 1sq9A1 LYS 321 H 0.10 0.09 -0.06 -0.55 8.42 8.00 1sq9A1 LYS 321 HA 0.06 0.09 0.33 -0.75 4.32 4.04 1sq9A1 LYS 321 HB2 0.06 -0.07 0.08 -0.04 1.87 1.90 1sq9A1 LYS 321 HB3 0.05 0.06 -0.06 -0.04 1.79 1.80 1sq9A1 LYS 321 HG2 0.04 0.03 0.01 -0.04 1.46 1.51 1sq9A1 LYS 321 HG3 0.06 -0.05 0.05 -0.04 1.46 1.48 1sq9A1 LYS 321 HD2 0.04 -0.01 0.01 -0.04 1.69 1.70 1sq9A1 LYS 321 HD3 0.03 0.03 -0.01 -0.04 1.68 1.69 1sq9A1 LYS 321 HE2 0.03 0.01 -0.02 -0.04 2.99 2.97 1sq9A1 LYS 321 HE3 0.04 -0.02 -0.02 -0.04 2.99 2.95 1sq9A1 THR 322 H 0.08 0.02 -0.20 -0.55 8.28 7.63 1sq9A1 THR 322 HA 0.05 0.18 0.63 -0.75 4.39 4.49 1sq9A1 THR 322 HB 0.06 0.05 0.07 -0.04 4.32 4.46 1sq9A1 THR 322 HG23 0.05 -0.01 -0.03 -0.04 1.22 1.18 1sq9A1 LYS 323 H 0.10 0.23 -0.39 -0.55 8.42 7.81 1sq9A1 LYS 323 HA 0.11 -0.01 0.23 -0.75 4.32 3.89 1sq9A1 LYS 323 HB2 0.04 0.18 -0.12 -0.04 1.87 1.93 1sq9A1 LYS 323 HB3 0.02 0.01 0.26 -0.04 1.79 2.04 1sq9A1 LYS 323 HG2 0.00 -0.06 -0.05 -0.04 1.46 1.31 1sq9A1 LYS 323 HG3 0.03 0.12 -0.23 -0.04 1.46 1.34 1sq9A1 LYS 323 HD2 -0.03 0.03 0.07 -0.04 1.69 1.72 1sq9A1 LYS 323 HD3 -0.03 -0.12 -0.05 -0.04 1.68 1.44 1sq9A1 LYS 323 HE2 0.00 0.02 -0.04 -0.04 2.99 2.93 1sq9A1 LYS 323 HE3 0.01 0.04 -0.07 -0.04 2.99 2.93 1sq9A1 GLU 324 H 0.18 0.06 -0.17 -0.55 8.60 8.13 1sq9A1 GLU 324 HA 0.24 0.28 1.01 -0.75 4.29 5.07 1sq9A1 GLU 324 HB2 0.10 -0.13 -0.04 -0.04 2.09 1.98 1sq9A1 GLU 324 HB3 0.08 0.12 -0.08 -0.04 1.99 2.08 1sq9A1 GLU 324 HG2 0.08 0.16 -0.20 -0.04 2.34 2.34 1sq9A1 GLU 324 HG3 0.06 -0.05 -0.03 -0.04 2.34 2.28 1sq9A1 ARG 325 H 0.12 0.22 0.13 -0.55 8.46 8.38 1sq9A1 ARG 325 HA -0.46 0.05 0.55 -0.75 4.34 3.72 1sq9A1 ARG 325 HB2 -0.98 0.01 -0.02 -0.04 1.90 0.86 1sq9A1 ARG 325 HB3 -0.24 0.01 0.11 -0.04 1.80 1.64 1sq9A1 ARG 325 HG2 -0.70 0.06 -0.05 -0.04 1.67 0.93 1sq9A1 ARG 325 HG3 -0.75 -0.02 -0.11 -0.04 1.67 0.75 1sq9A1 ARG 325 HD2 -0.18 0.07 -0.67 -0.04 3.22 2.40 1sq9A1 ARG 325 HD3 -0.22 -0.11 -0.48 -0.04 3.22 2.37 1sq9A1 ILE 326 H -0.08 0.65 0.47 -0.55 8.25 8.74 1sq9A1 ILE 326 HA 0.00 0.09 0.65 -0.75 4.18 4.17 1sq9A1 ILE 326 HB 0.08 -0.05 0.07 -0.04 1.89 1.95 1sq9A1 ILE 326 HG12 0.08 -0.01 -0.02 -0.04 1.49 1.50 1sq9A1 ILE 326 HG13 0.10 -0.04 0.06 -0.04 1.21 1.29 1sq9A1 ILE 326 HG23 0.03 0.02 -0.00 -0.04 0.93 0.93 1sq9A1 ILE 326 HD13 0.16 -0.02 -0.18 -0.04 0.88 0.79 1sq9A1 THR 327 H -0.02 0.24 0.28 -0.55 8.28 8.23 1sq9A1 THR 327 HA -0.05 0.18 0.67 -0.75 4.39 4.44 1sq9A1 THR 327 HB -0.01 0.25 -0.24 -0.04 4.32 4.27 1sq9A1 THR 327 HG23 0.01 -0.06 -0.18 -0.04 1.22 0.95 1sq9A1 THR 328 H -0.03 0.28 0.18 -0.55 8.28 8.16 1sq9A1 THR 328 HA -0.04 0.25 1.07 -0.75 4.39 4.92 1sq9A1 THR 328 HB -0.08 -0.01 0.05 -0.04 4.32 4.24 1sq9A1 THR 328 HG23 -0.12 -0.00 -0.19 -0.04 1.22 0.86 1sq9A1 LEU 329 H -0.02 0.69 0.33 -0.55 8.37 8.83 1sq9A1 LEU 329 HA -0.03 0.18 0.95 -0.75 4.35 4.70 1sq9A1 LEU 329 HB2 -0.11 -0.07 0.09 -0.04 1.64 1.51 1sq9A1 LEU 329 HB3 -0.08 0.02 -0.06 -0.04 1.64 1.48 1sq9A1 LEU 329 HG 0.08 -0.05 -0.21 -0.04 1.64 1.41 1sq9A1 LEU 329 HD13 -0.29 -0.02 -0.19 -0.04 0.93 0.39 1sq9A1 LEU 329 HD23 0.03 0.08 0.03 -0.04 0.89 0.99 1sq9A1 ASN 330 H -0.10 0.19 0.09 -0.55 8.53 8.17 1sq9A1 ASN 330 HA -0.15 0.17 0.88 -0.75 4.76 4.91 1sq9A1 ASN 330 HB2 -0.22 -0.04 0.13 -0.04 2.88 2.71 1sq9A1 ASN 330 HB3 -0.22 0.09 -0.02 -0.04 2.79 2.60 1sq9A1 ASN 330 HD21 -0.03 0.03 -0.08 -0.04 7.03 6.91 1sq9A1 ASN 330 HD22 -0.03 -0.01 0.01 -0.04 7.74 7.68 1sq9A1 MET 331 H -0.16 0.72 0.31 -0.55 8.47 8.80 1sq9A1 MET 331 HA -0.13 -0.02 0.48 -0.75 4.52 4.10 1sq9A1 MET 331 HB2 -0.10 0.15 0.04 -0.04 2.15 2.20 1sq9A1 MET 331 HB3 -0.05 -0.09 -0.10 -0.04 2.03 1.76 1sq9A1 MET 331 HG2 -0.09 0.03 -0.17 -0.04 2.63 2.36 1sq9A1 MET 331 HG3 -0.06 -0.04 -0.24 -0.04 2.56 2.18 1sq9A1 MET 331 HE3 -0.04 -0.01 -0.40 -0.04 2.10 1.61 1sq9A1 HIS 332 H -0.02 0.15 0.19 -0.55 8.41 8.18 1sq9A1 HIS 332 HA -0.04 0.57 1.03 -0.75 4.63 5.44 1sq9A1 HIS 332 HB2 -0.00 -0.08 0.03 -0.04 3.26 3.17 1sq9A1 HIS 332 HB3 -0.02 -0.11 0.08 -0.04 3.20 3.10 1sq9A1 HIS 332 HD2 -0.04 0.25 0.07 -0.04 6.97 7.20 1sq9A1 HIS 332 HE1 -0.01 -0.04 -0.04 -0.04 7.75 7.61 1sq9A1 CYS 333 H 0.04 0.39 0.18 -0.55 8.50 8.57 1sq9A1 CYS 333 HA 0.01 0.02 0.40 -0.75 4.58 4.25 1sq9A1 CYS 333 HB2 -0.00 -0.06 -0.06 -0.04 2.97 2.80 1sq9A1 CYS 333 HB3 -0.01 0.23 0.14 -0.04 2.97 3.29 1sq9A1 ASP 334 H 0.04 0.12 -0.27 -0.55 8.40 7.73 1sq9A1 ASP 334 HA 0.01 0.18 0.56 -0.75 4.63 4.64 1sq9A1 ASP 334 HB2 0.01 0.06 0.12 -0.04 2.71 2.85 1sq9A1 ASP 334 HB3 -0.00 -0.03 0.00 -0.04 2.70 2.63 1sq9A1 ASP 335 H 0.05 0.48 -0.64 -0.55 8.40 7.74 1sq9A1 ASP 335 HA 0.05 0.07 0.39 -0.75 4.63 4.39 1sq9A1 ASP 335 HB2 0.03 0.09 0.01 -0.04 2.71 2.80 1sq9A1 ASP 335 HB3 0.03 -0.07 -0.06 -0.04 2.70 2.56 1sq9A1 ILE 336 H 0.02 0.28 -0.27 -0.55 8.25 7.73 1sq9A1 ILE 336 HA 0.00 -0.07 0.28 -0.75 4.18 3.63 1sq9A1 ILE 336 HB 0.01 0.06 -0.05 -0.04 1.89 1.87 1sq9A1 ILE 336 HG12 0.00 0.18 0.08 -0.04 1.49 1.71 1sq9A1 ILE 336 HG13 0.00 0.04 -0.00 -0.04 1.21 1.21 1sq9A1 ILE 336 HG23 0.01 -0.01 -0.30 -0.04 0.93 0.59 1sq9A1 ILE 336 HD13 -0.02 -0.04 -0.22 -0.04 0.88 0.56 1sq9A1 GLU 337 H 0.01 0.05 0.10 -0.55 8.60 8.21 1sq9A1 GLU 337 HA 0.01 0.16 0.28 -0.75 4.29 3.98 1sq9A1 GLU 337 HB2 0.01 -0.06 0.09 -0.04 2.09 2.09 1sq9A1 GLU 337 HB3 0.01 0.00 0.01 -0.04 1.99 1.97 1sq9A1 GLU 337 HG2 0.01 0.10 0.01 -0.04 2.34 2.41 1sq9A1 GLU 337 HG3 0.00 -0.04 0.06 -0.04 2.34 2.32 1sq9A1 ILE 338 H 0.02 0.05 -0.16 -0.55 8.25 7.61 1sq9A1 ILE 338 HA 0.01 0.12 0.68 -0.75 4.18 4.24 1sq9A1 ILE 338 HB 0.02 -0.03 0.12 -0.04 1.89 1.96 1sq9A1 ILE 338 HG12 0.01 0.06 0.01 -0.04 1.49 1.53 1sq9A1 ILE 338 HG13 0.02 -0.04 -0.03 -0.04 1.21 1.12 1sq9A1 ILE 338 HG23 0.01 -0.03 -0.09 -0.04 0.93 0.77 1sq9A1 ILE 338 HD13 0.03 0.01 0.03 -0.04 0.88 0.91 1sq9A1 GLU 339 H 0.01 0.23 0.13 -0.55 8.60 8.42 1sq9A1 GLU 339 HA 0.01 0.16 0.24 -0.75 4.29 3.94 1sq9A1 GLU 339 HB2 0.00 0.08 0.11 -0.04 2.09 2.25 1sq9A1 GLU 339 HB3 0.00 -0.05 0.10 -0.04 1.99 2.01 1sq9A1 GLU 339 HG2 0.00 0.00 0.04 -0.04 2.34 2.34 1sq9A1 GLU 339 HG3 0.00 0.01 0.00 -0.04 2.34 2.31 1sq9A1 GLU 340 H 0.01 0.05 -0.27 -0.55 8.60 7.84 1sq9A1 GLU 340 HA 0.00 0.12 0.40 -0.75 4.29 4.06 1sq9A1 GLU 340 HB2 0.01 -0.01 -0.03 -0.04 2.09 2.01 1sq9A1 GLU 340 HB3 0.00 0.05 0.07 -0.04 1.99 2.07 1sq9A1 GLU 340 HG2 0.00 0.02 0.01 -0.04 2.34 2.33 1sq9A1 GLU 340 HG3 0.00 0.04 0.00 -0.04 2.34 2.34 1sq9A1 ASP 341 H 0.01 0.44 -0.47 -0.55 8.40 7.84 1sq9A1 ASP 341 HA 0.02 0.23 0.63 -0.75 4.63 4.75 1sq9A1 ASP 341 HB2 0.02 0.03 0.01 -0.04 2.71 2.73 1sq9A1 ASP 341 HB3 0.03 -0.12 -0.01 -0.04 2.70 2.56 1sq9A1 ILE 342 H 0.01 0.35 -0.31 -0.55 8.25 7.75 1sq9A1 ILE 342 HA 0.01 0.04 0.49 -0.75 4.18 3.97 1sq9A1 ILE 342 HB 0.00 0.10 0.08 -0.04 1.89 2.04 1sq9A1 ILE 342 HG12 0.01 0.02 -0.03 -0.04 1.49 1.45 1sq9A1 ILE 342 HG13 0.01 0.02 -0.07 -0.04 1.21 1.12 1sq9A1 ILE 342 HG23 0.00 -0.04 -0.33 -0.04 0.93 0.52 1sq9A1 ILE 342 HD13 0.00 0.00 -0.02 -0.04 0.88 0.82 1sq9A1 LEU 343 H 0.00 0.19 0.10 -0.55 8.37 8.12 1sq9A1 LEU 343 HA 0.00 0.17 0.81 -0.75 4.35 4.58 1sq9A1 LEU 343 HB2 0.01 0.06 0.04 -0.04 1.64 1.71 1sq9A1 LEU 343 HB3 0.00 0.02 0.26 -0.04 1.64 1.88 1sq9A1 LEU 343 HG 0.00 -0.05 -0.19 -0.04 1.64 1.37 1sq9A1 LEU 343 HD13 0.01 0.00 0.04 -0.04 0.93 0.94 1sq9A1 LEU 343 HD23 0.02 -0.04 -0.07 -0.04 0.89 0.76 1sq9A1 ALA 344 H -0.00 0.24 -0.06 -0.55 8.40 8.02 1sq9A1 ALA 344 HA -0.01 0.10 0.57 -0.75 4.34 4.25 1sq9A1 ALA 344 HB3 -0.01 0.01 -0.01 -0.04 1.41 1.36 1sq9A1 VAL 345 H -0.00 0.23 -0.07 -0.55 8.24 7.85 1sq9A1 VAL 345 HA -0.01 0.17 0.69 -0.75 4.13 4.23 1sq9A1 VAL 345 HB 0.01 -0.05 -0.44 -0.04 2.12 1.60 1sq9A1 VAL 345 HG13 -0.00 -0.04 -0.35 -0.04 0.97 0.53 1sq9A1 VAL 345 HG23 0.00 0.02 -0.13 -0.04 0.95 0.80 1sq9A1 ASP 346 H 0.02 0.56 0.08 -0.55 8.40 8.51 1sq9A1 ASP 346 HA 0.02 0.22 0.46 -0.75 4.63 4.57 1sq9A1 ASP 346 HB2 0.05 -0.09 0.20 -0.04 2.71 2.83 1sq9A1 ASP 346 HB3 0.01 0.11 0.03 -0.04 2.70 2.82 1sq9A1 GLU 347 H 0.06 0.18 0.16 -0.55 8.60 8.45 1sq9A1 GLU 347 HA 0.03 0.19 0.43 -0.75 4.29 4.19 1sq9A1 GLU 347 HB2 0.07 -0.01 0.08 -0.04 2.09 2.18 1sq9A1 GLU 347 HB3 0.04 0.05 0.13 -0.04 1.99 2.18 1sq9A1 GLU 347 HG2 0.04 -0.04 0.07 -0.04 2.34 2.37 1sq9A1 GLU 347 HG3 0.06 0.00 0.08 -0.04 2.34 2.43 1sq9A1 HIS 348 H 0.14 -0.02 -0.31 -0.55 8.41 7.67 1sq9A1 HIS 348 HA 0.01 0.23 0.69 -0.75 4.63 4.81 1sq9A1 HIS 348 HB2 0.03 0.01 0.03 -0.04 3.26 3.29 1sq9A1 HIS 348 HB3 0.02 -0.09 0.02 -0.04 3.20 3.11 1sq9A1 HIS 348 HD2 0.02 0.01 0.03 -0.04 6.97 6.98 1sq9A1 HIS 348 HE1 0.01 0.01 0.02 -0.04 7.75 7.74 1sq9A1 GLY 349 H 0.05 0.43 -0.53 -0.55 8.43 7.84 1sq9A1 GLY 349 HA2 0.01 0.09 0.18 -0.51 4.01 3.79 1sq9A1 GLY 349 HA3 -0.00 0.12 0.42 -0.51 4.01 4.04 1sq9A1 ASP 350 H 0.12 -0.09 -0.39 -0.55 8.40 7.49 1sq9A1 ASP 350 HA 0.04 0.15 0.59 -0.75 4.63 4.67 1sq9A1 ASP 350 HB2 0.04 -0.12 0.02 -0.04 2.71 2.61 1sq9A1 ASP 350 HB3 0.00 0.09 0.00 -0.04 2.70 2.75 1sq9A1 SER 351 H -0.01 0.12 0.19 -0.55 8.46 8.22 1sq9A1 SER 351 HA -0.02 0.21 0.51 -0.75 4.49 4.44 1sq9A1 SER 351 HB2 -0.02 0.07 0.17 -0.04 3.95 4.13 1sq9A1 SER 351 HB3 -0.03 0.00 0.17 -0.04 3.93 4.02 1sq9A1 LEU 352 H -0.03 0.77 0.23 -0.55 8.37 8.79 1sq9A1 LEU 352 HA -0.09 0.14 0.67 -0.75 4.35 4.32 1sq9A1 LEU 352 HB2 -0.03 0.13 -0.15 -0.04 1.64 1.55 1sq9A1 LEU 352 HB3 -0.05 -0.08 0.11 -0.04 1.64 1.58 1sq9A1 LEU 352 HG -0.03 -0.01 -0.33 -0.04 1.64 1.23 1sq9A1 LEU 352 HD13 -0.01 -0.02 -0.33 -0.04 0.93 0.53 1sq9A1 LEU 352 HD23 -0.09 -0.02 -0.15 -0.04 0.89 0.59 1sq9A1 ALA 353 H -0.05 0.12 -0.28 -0.55 8.40 7.64 1sq9A1 ALA 353 HA -0.03 -0.05 0.45 -0.75 4.34 3.96 1sq9A1 ALA 353 HB3 -0.06 0.02 0.06 -0.04 1.41 1.39 1sq9A1 GLU 354 H -0.07 0.05 -0.43 -0.55 8.60 7.61 1sq9A1 GLU 354 HA 0.04 0.48 0.78 -0.75 4.29 4.84 1sq9A1 GLU 354 HB2 -0.08 -0.08 0.07 -0.04 2.09 1.96 1sq9A1 GLU 354 HB3 -0.05 0.14 0.05 -0.04 1.99 2.08 1sq9A1 GLU 354 HG2 0.20 0.20 -0.13 -0.04 2.34 2.56 1sq9A1 GLU 354 HG3 0.00 -0.19 -0.34 -0.04 2.34 1.77 1sq9A1 PRO 355 HA -0.28 -0.02 0.45 -0.51 4.44 4.08 1sq9A1 PRO 355 HB2 -0.15 -0.23 -0.01 -0.04 2.28 1.85 1sq9A1 PRO 355 HB3 -0.11 0.09 0.02 -0.04 2.02 1.98 1sq9A1 PRO 355 HG2 -0.09 0.01 -0.12 -0.04 2.03 1.79 1sq9A1 PRO 355 HG3 -0.05 0.01 -0.19 -0.04 2.03 1.76 1sq9A1 PRO 355 HD2 -0.04 0.39 -0.30 -0.04 3.68 3.70 1sq9A1 PRO 355 HD3 -0.03 0.24 -0.28 -0.04 3.65 3.53 1sq9A1 GLY 356 H -0.66 0.08 0.21 -0.55 8.43 7.52 1sq9A1 GLY 356 HA2 -0.35 0.01 0.39 -0.51 4.01 3.56 1sq9A1 GLY 356 HA3 -0.97 0.04 0.39 -0.51 4.01 2.95 1sq9A1 VAL 357 H -0.02 0.54 0.18 -0.55 8.24 8.38 1sq9A1 VAL 357 HA -0.06 0.13 0.92 -0.75 4.13 4.36 1sq9A1 VAL 357 HB -0.01 -0.12 -0.01 -0.04 2.12 1.94 1sq9A1 VAL 357 HG13 -0.02 -0.01 -0.20 -0.04 0.97 0.69 1sq9A1 VAL 357 HG23 -0.07 0.01 -0.18 -0.04 0.95 0.67 1sq9A1 PHE 358 H 0.14 0.46 0.31 -0.55 8.34 8.70 1sq9A1 PHE 358 HA 0.22 0.04 0.48 -0.75 4.62 4.61 1sq9A1 PHE 358 HB2 0.06 0.11 0.08 -0.04 3.15 3.36 1sq9A1 PHE 358 HB3 0.14 0.18 0.01 -0.04 3.06 3.34 1sq9A1 PHE 358 HD2 0.15 0.08 -0.11 -0.04 7.28 7.36 1sq9A1 PHE 358 HE2 0.16 -0.05 -0.07 -0.04 7.38 7.38 1sq9A1 PHE 358 HZ 0.30 -0.03 -0.03 -0.04 7.32 7.51 1sq9A1 ASP 359 H 0.13 0.27 0.16 -0.55 8.40 8.41 1sq9A1 ASP 359 HA 0.07 0.13 0.61 -0.75 4.63 4.68 1sq9A1 ASP 359 HB2 0.09 0.31 -0.30 -0.04 2.71 2.76 1sq9A1 ASP 359 HB3 0.05 -0.15 -0.11 -0.04 2.70 2.45 1sq9A1 VAL 360 H 0.00 0.36 0.17 -0.55 8.24 8.23 1sq9A1 VAL 360 HA -0.06 0.26 0.91 -0.75 4.13 4.48 1sq9A1 VAL 360 HB -0.12 -0.03 -0.27 -0.04 2.12 1.66 1sq9A1 VAL 360 HG13 -0.11 -0.02 -0.40 -0.04 0.97 0.41 1sq9A1 VAL 360 HG23 -0.25 -0.00 -0.21 -0.04 0.95 0.44 1sq9A1 LYS 361 H -0.06 0.59 0.28 -0.55 8.42 8.67 1sq9A1 LYS 361 HA 0.07 0.14 0.90 -0.75 4.32 4.67 1sq9A1 LYS 361 HB2 0.09 0.18 -0.14 -0.04 1.87 1.97 1sq9A1 LYS 361 HB3 0.09 -0.06 -0.07 -0.04 1.79 1.70 1sq9A1 LYS 361 HG2 0.24 -0.15 -0.20 -0.04 1.46 1.31 1sq9A1 LYS 361 HG3 0.23 0.24 -0.35 -0.04 1.46 1.54 1sq9A1 LYS 361 HD2 0.19 -0.01 0.22 -0.04 1.69 2.04 1sq9A1 LYS 361 HD3 0.17 0.07 0.21 -0.04 1.68 2.09 1sq9A1 LYS 361 HE2 0.29 -0.25 0.21 -0.04 2.99 3.20 1sq9A1 LYS 361 HE3 0.32 0.11 0.15 -0.04 2.99 3.53 1sq9A1 PHE 362 H 0.24 0.17 0.15 -0.55 8.34 8.34 1sq9A1 PHE 362 HA 0.11 0.15 0.85 -0.75 4.62 4.97 1sq9A1 PHE 362 HB2 0.08 0.14 0.07 -0.04 3.15 3.40 1sq9A1 PHE 362 HB3 0.04 -0.06 -0.08 -0.04 3.06 2.92 1sq9A1 PHE 362 HD2 0.12 0.16 -0.34 -0.04 7.28 7.17 1sq9A1 PHE 362 HE2 0.22 0.01 -0.19 -0.04 7.38 7.38 1sq9A1 PHE 362 HZ 0.18 -0.01 -0.22 -0.04 7.32 7.23 1sq9A1 LEU 363 H 0.29 0.73 0.22 -0.55 8.37 9.06 1sq9A1 LEU 363 HA 0.03 0.15 0.78 -0.75 4.35 4.55 1sq9A1 LEU 363 HB2 0.30 -0.07 -0.11 -0.04 1.64 1.72 1sq9A1 LEU 363 HB3 0.41 0.04 -0.11 -0.04 1.64 1.94 1sq9A1 LEU 363 HG 0.67 0.02 -0.20 -0.04 1.64 2.09 1sq9A1 LEU 363 HD13 0.33 -0.02 -0.45 -0.04 0.93 0.76 1sq9A1 LEU 363 HD23 0.50 0.01 -0.20 -0.04 0.89 1.16 1sq9A1 LYS 364 H -2.00 0.14 0.06 -0.55 8.42 6.07 1sq9A1 LYS 364 HA -0.45 -0.02 0.43 -0.75 4.32 3.52 1sq9A1 LYS 364 HB2 -3.03 -0.03 0.09 -0.04 1.87 -1.15 1sq9A1 LYS 364 HB3 -0.81 0.19 -0.04 -0.04 1.79 1.09 1sq9A1 LYS 364 HG2 -0.37 0.03 0.05 -0.04 1.46 1.13 1sq9A1 LYS 364 HG3 -0.32 -0.01 0.08 -0.04 1.46 1.17 1sq9A1 LYS 364 HD2 -0.36 -0.07 -0.02 -0.04 1.69 1.20 1sq9A1 LYS 364 HD3 -0.84 0.00 0.03 -0.04 1.68 0.83 1sq9A1 LYS 364 HE2 -0.05 0.02 0.05 -0.04 2.99 2.97 1sq9A1 LYS 364 HE3 -0.09 0.01 0.05 -0.04 2.99 2.91 1sq9A1 LYS 365 H -0.19 0.05 0.15 -0.55 8.42 7.87 1sq9A1 LYS 365 HA -0.02 0.33 0.18 -0.75 4.32 4.05 1sq9A1 LYS 365 HB2 -0.04 -0.04 -0.05 -0.04 1.87 1.70 1sq9A1 LYS 365 HB3 -0.05 -0.03 0.06 -0.04 1.79 1.73 1sq9A1 LYS 365 HG2 0.01 -0.02 -0.24 -0.04 1.46 1.17 1sq9A1 LYS 365 HG3 0.01 -0.02 -0.54 -0.04 1.46 0.87 1sq9A1 LYS 365 HD2 -0.01 0.03 -0.04 -0.04 1.69 1.63 1sq9A1 LYS 365 HD3 -0.01 -0.06 -0.04 -0.04 1.68 1.54 1sq9A1 LYS 365 HE2 0.02 -0.08 -0.00 -0.04 2.99 2.89 1sq9A1 LYS 365 HE3 0.01 0.27 0.13 -0.04 2.99 3.35 1sq9A1 GLY 366 H 0.06 0.24 0.18 -0.55 8.43 8.36 1sq9A1 GLY 366 HA2 0.10 -0.11 0.38 -0.51 4.01 3.87 1sq9A1 GLY 366 HA3 0.12 0.11 0.42 -0.51 4.01 4.15 1sq9A1 TRP 367 H 0.25 0.48 -0.42 -0.55 7.97 7.73 1sq9A1 TRP 367 HA 0.02 0.03 0.43 -0.75 4.62 4.35 1sq9A1 TRP 367 HB2 0.08 0.00 -0.02 -0.04 3.23 3.25 1sq9A1 TRP 367 HB3 0.06 0.12 -0.12 -0.04 3.23 3.24 1sq9A1 TRP 367 HD1 0.02 0.06 -0.22 -0.04 7.22 7.04 1sq9A1 TRP 367 HE1 0.01 0.01 -0.03 -0.04 10.20 10.15 1sq9A1 TRP 367 HE3 0.10 0.08 -0.16 -0.04 7.59 7.57 1sq9A1 TRP 367 HZ2 0.01 0.03 0.04 -0.04 7.44 7.48 1sq9A1 TRP 367 HZ3 0.08 0.12 -0.18 -0.04 7.13 7.11 1sq9A1 TRP 367 HH2 0.03 0.11 0.06 -0.04 7.19 7.35 1sq9A1 ARG 368 H 0.26 0.04 -0.11 -0.55 8.46 8.10 1sq9A1 ARG 368 HA 0.09 0.21 0.59 -0.75 4.34 4.48 1sq9A1 ARG 368 HB2 0.16 -0.05 -0.01 -0.04 1.90 1.96 1sq9A1 ARG 368 HB3 0.08 0.04 -0.18 -0.04 1.80 1.70 1sq9A1 ARG 368 HG2 0.21 -0.02 -0.10 -0.04 1.67 1.72 1sq9A1 ARG 368 HG3 0.24 -0.05 -0.07 -0.04 1.67 1.74 1sq9A1 ARG 368 HD2 -0.01 -0.07 -0.07 -0.04 3.22 3.02 1sq9A1 ARG 368 HD3 -0.07 0.13 -0.03 -0.04 3.22 3.21 1sq9A1 SER 369 H 0.01 0.66 0.38 -0.55 8.46 8.96 1sq9A1 SER 369 HA 0.04 0.02 0.85 -0.75 4.49 4.64 1sq9A1 SER 369 HB2 0.03 0.13 -0.09 -0.04 3.95 3.98 1sq9A1 SER 369 HB3 0.01 -0.11 0.15 -0.04 3.93 3.93 1sq9A1 GLY 370 H 0.01 -0.00 0.11 -0.55 8.43 8.00 1sq9A1 GLY 370 HA2 -0.00 -0.11 0.43 -0.51 4.01 3.81 1sq9A1 GLY 370 HA3 -0.02 0.60 0.60 -0.51 4.01 4.67 1sq9A1 MET 371 H -0.01 0.08 0.18 -0.55 8.47 8.17 1sq9A1 MET 371 HA -0.00 0.01 0.38 -0.75 4.52 4.16 1sq9A1 MET 371 HB2 -0.02 0.11 -0.44 -0.04 2.15 1.76 1sq9A1 MET 371 HB3 0.00 0.03 0.26 -0.04 2.03 2.29 1sq9A1 MET 371 HG2 -0.02 0.44 0.11 -0.04 2.63 3.12 1sq9A1 MET 371 HG3 -0.01 -0.01 0.17 -0.04 2.56 2.66 1sq9A1 MET 371 HE3 -0.06 0.06 -0.21 -0.04 2.10 1.85 1sq9A1 GLY 372 H 0.01 -0.06 -0.30 -0.55 8.43 7.54 1sq9A1 GLY 372 HA2 0.01 -0.03 0.22 -0.51 4.01 3.71 1sq9A1 GLY 372 HA3 0.01 0.10 0.30 -0.51 4.01 3.92 1sq9A1 ALA 373 H 0.02 0.41 -0.53 -0.55 8.40 7.76 1sq9A1 ALA 373 HA 0.05 0.13 0.44 -0.75 4.34 4.21 1sq9A1 ALA 373 HB3 0.07 0.00 -0.18 -0.04 1.41 1.26 1sq9A1 ASP 374 H 0.03 -0.13 -0.15 -0.55 8.40 7.60 1sq9A1 ASP 374 HA 0.05 0.12 0.41 -0.75 4.63 4.47 1sq9A1 ASP 374 HB2 0.02 -0.02 0.01 -0.04 2.71 2.68 1sq9A1 ASP 374 HB3 0.03 0.04 0.03 -0.04 2.70 2.76 1sq9A1 LEU 375 H 0.05 0.03 0.24 -0.55 8.37 8.14 1sq9A1 LEU 375 HA 0.03 -0.07 0.36 -0.75 4.35 3.91 1sq9A1 LEU 375 HB2 0.02 0.29 -0.00 -0.04 1.64 1.90 1sq9A1 LEU 375 HB3 0.01 -0.04 0.16 -0.04 1.64 1.73 1sq9A1 LEU 375 HG 0.03 -0.13 -0.22 -0.04 1.64 1.28 1sq9A1 LEU 375 HD13 0.02 0.01 -0.12 -0.04 0.93 0.80 1sq9A1 LEU 375 HD23 0.02 -0.00 -0.00 -0.04 0.89 0.87 1sq9A1 ASN 376 H 0.04 0.60 -0.15 -0.55 8.53 8.47 1sq9A1 ASN 376 HA 0.01 0.07 0.88 -0.75 4.76 4.96 1sq9A1 ASN 376 HB2 0.03 0.21 0.15 -0.04 2.88 3.23 1sq9A1 ASN 376 HB3 0.02 0.00 0.20 -0.04 2.79 2.97 1sq9A1 ASN 376 HD21 -0.01 -0.16 0.02 -0.04 7.03 6.84 1sq9A1 ASN 376 HD22 0.00 0.15 0.07 -0.04 7.74 7.93 1sq9A1 GLU 377 H 0.03 0.07 0.19 -0.55 8.60 8.34 1sq9A1 GLU 377 HA 0.03 0.06 0.49 -0.75 4.29 4.12 1sq9A1 GLU 377 HB2 0.13 -0.04 0.12 -0.04 2.09 2.26 1sq9A1 GLU 377 HB3 0.20 0.13 0.12 -0.04 1.99 2.39 1sq9A1 GLU 377 HG2 -0.07 -0.04 0.13 -0.04 2.34 2.32 1sq9A1 GLU 377 HG3 -0.02 0.01 0.10 -0.04 2.34 2.39 1sq9A1 SER 378 H 0.22 0.56 0.29 -0.55 8.46 8.98 1sq9A1 SER 378 HA 0.33 0.10 0.93 -0.75 4.49 5.09 1sq9A1 SER 378 HB2 0.27 0.21 0.28 -0.04 3.95 4.67 1sq9A1 SER 378 HB3 0.19 0.05 -0.17 -0.04 3.93 3.96 1sq9A1 LEU 379 H 0.33 0.65 0.39 -0.55 8.37 9.19 1sq9A1 LEU 379 HA 0.07 0.23 0.97 -0.75 4.35 4.86 1sq9A1 LEU 379 HB2 -0.13 -0.02 -0.41 -0.04 1.64 1.05 1sq9A1 LEU 379 HB3 0.18 -0.06 -0.13 -0.04 1.64 1.58 1sq9A1 LEU 379 HG -0.19 0.04 -0.14 -0.04 1.64 1.31 1sq9A1 LEU 379 HD13 -1.08 -0.00 -0.26 -0.04 0.93 -0.46 1sq9A1 LEU 379 HD23 -0.29 -0.02 -0.28 -0.04 0.89 0.26 1sq9A1 CYS 380 H -0.00 0.54 0.31 -0.55 8.50 8.80 1sq9A1 CYS 380 HA -0.15 0.35 0.95 -0.75 4.58 4.98 1sq9A1 CYS 380 HB2 -0.08 -0.01 -0.15 -0.04 2.97 2.69 1sq9A1 CYS 380 HB3 -0.05 -0.03 -0.02 -0.04 2.97 2.83 1sq9A1 CYS 381 H -0.16 0.52 0.33 -0.55 8.50 8.65 1sq9A1 CYS 381 HA -0.08 0.25 0.79 -0.75 4.58 4.78 1sq9A1 CYS 381 HB2 -0.05 0.13 0.12 -0.04 2.97 3.13 1sq9A1 CYS 381 HB3 -0.08 -0.07 -0.10 -0.04 2.97 2.69 1sq9A1 VAL 382 H -0.01 0.51 0.28 -0.55 8.24 8.47 1sq9A1 VAL 382 HA -0.10 0.29 1.07 -0.75 4.13 4.64 1sq9A1 VAL 382 HB 0.02 0.05 0.04 -0.04 2.12 2.19 1sq9A1 VAL 382 HG13 -0.13 -0.02 -0.22 -0.04 0.97 0.56 1sq9A1 VAL 382 HG23 0.05 -0.03 -0.19 -0.04 0.95 0.75 1sq9A1 CYS 383 H -0.00 0.47 0.29 -0.55 8.50 8.71 1sq9A1 CYS 383 HA -0.03 0.20 1.12 -0.75 4.58 5.12 1sq9A1 CYS 383 HB2 -0.04 -0.11 -0.06 -0.04 2.97 2.71 1sq9A1 CYS 383 HB3 -0.10 0.09 -0.07 -0.04 2.97 2.86 1sq9A1 LEU 384 H -0.23 0.76 0.17 -0.55 8.37 8.52 1sq9A1 LEU 384 HA 0.08 0.04 0.40 -0.75 4.35 4.11 1sq9A1 LEU 384 HB2 -0.56 0.09 0.17 -0.04 1.64 1.31 1sq9A1 LEU 384 HB3 -0.30 -0.07 0.12 -0.04 1.64 1.35 1sq9A1 LEU 384 HG -0.08 -0.00 0.03 -0.04 1.64 1.54 1sq9A1 LEU 384 HD13 0.16 0.00 0.07 -0.04 0.93 1.12 1sq9A1 LEU 384 HD23 -0.50 0.01 0.05 -0.04 0.89 0.41 1sq9A1 ASP 385 H -0.06 0.08 -0.39 -0.55 8.40 7.49 1sq9A1 ASP 385 HA -0.01 0.17 0.57 -0.75 4.63 4.59 1sq9A1 ASP 385 HB2 -0.01 0.12 0.23 -0.04 2.71 3.00 1sq9A1 ASP 385 HB3 -0.04 0.04 0.08 -0.04 2.70 2.73 1sq9A1 ARG 386 H 0.04 0.23 -0.55 -0.55 8.46 7.63 1sq9A1 ARG 386 HA 0.06 0.03 0.29 -0.75 4.34 3.97 1sq9A1 ARG 386 HB2 0.04 0.17 -0.11 -0.04 1.90 1.97 1sq9A1 ARG 386 HB3 0.07 -0.05 0.21 -0.04 1.80 2.00 1sq9A1 ARG 386 HG2 0.04 -0.01 -0.26 -0.04 1.67 1.41 1sq9A1 ARG 386 HG3 0.05 0.03 -0.25 -0.04 1.67 1.46 1sq9A1 ARG 386 HD2 0.06 0.20 -0.29 -0.04 3.22 3.15 1sq9A1 ARG 386 HD3 0.04 -0.19 -0.42 -0.04 3.22 2.62 1sq9A1 SER 387 H 0.01 0.12 -0.02 -0.55 8.46 8.02 1sq9A1 SER 387 HA -0.01 0.30 1.13 -0.75 4.49 5.14 1sq9A1 SER 387 HB2 -0.05 0.07 0.01 -0.04 3.95 3.94 1sq9A1 SER 387 HB3 -0.02 0.03 -0.09 -0.04 3.93 3.82 1sq9A1 ILE 388 H -0.19 0.58 0.36 -0.55 8.25 8.45 1sq9A1 ILE 388 HA -0.36 0.29 0.99 -0.75 4.18 4.34 1sq9A1 ILE 388 HB -0.37 -0.00 -0.11 -0.04 1.89 1.37 1sq9A1 ILE 388 HG12 -2.12 -0.02 -0.25 -0.04 1.49 -0.95 1sq9A1 ILE 388 HG13 -0.80 0.09 -0.03 -0.04 1.21 0.43 1sq9A1 ILE 388 HG23 -0.86 -0.00 -0.02 -0.04 0.93 0.01 1sq9A1 ILE 388 HD13 -0.81 -0.00 -0.20 -0.04 0.88 -0.18 1sq9A1 ARG 389 H -0.53 0.63 0.33 -0.55 8.46 8.33 1sq9A1 ARG 389 HA -0.29 0.17 1.15 -0.75 4.34 4.62 1sq9A1 ARG 389 HB2 -0.02 -0.05 -0.02 -0.04 1.90 1.77 1sq9A1 ARG 389 HB3 -0.43 0.06 -0.07 -0.04 1.80 1.32 1sq9A1 ARG 389 HG2 -0.10 0.03 -0.18 -0.04 1.67 1.38 1sq9A1 ARG 389 HG3 -0.15 -0.10 -0.74 -0.04 1.67 0.64 1sq9A1 ARG 389 HD2 -0.01 0.01 -0.27 -0.04 3.22 2.91 1sq9A1 ARG 389 HD3 0.10 0.02 -0.19 -0.04 3.22 3.11 1sq9A1 TRP 390 H -0.01 0.73 0.46 -0.55 7.97 8.60 1sq9A1 TRP 390 HA -0.04 0.33 1.15 -0.75 4.62 5.30 1sq9A1 TRP 390 HB2 -0.13 -0.04 0.15 -0.04 3.23 3.16 1sq9A1 TRP 390 HB3 -0.03 0.05 0.07 -0.04 3.23 3.28 1sq9A1 TRP 390 HD1 0.07 0.03 -0.09 -0.04 7.22 7.19 1sq9A1 TRP 390 HE1 0.05 -0.02 -0.13 -0.04 10.20 10.06 1sq9A1 TRP 390 HE3 -0.20 0.13 -0.32 -0.04 7.59 7.16 1sq9A1 TRP 390 HZ2 -0.34 -0.00 -0.16 -0.04 7.44 6.89 1sq9A1 TRP 390 HZ3 -0.41 -0.06 -0.30 -0.04 7.13 6.33 1sq9A1 TRP 390 HH2 -1.51 0.01 -0.20 -0.04 7.19 5.45 1sq9A1 PHE 391 H 0.37 0.64 0.36 -0.55 8.34 9.15 1sq9A1 PHE 391 HA 0.14 0.20 0.81 -0.75 4.62 5.01 1sq9A1 PHE 391 HB2 0.15 -0.06 -0.19 -0.04 3.15 3.00 1sq9A1 PHE 391 HB3 0.18 0.01 -0.29 -0.04 3.06 2.92 1sq9A1 PHE 391 HD2 0.04 0.02 -0.42 -0.04 7.28 6.87 1sq9A1 PHE 391 HE2 -0.04 0.01 -0.23 -0.04 7.38 7.08 1sq9A1 PHE 391 HZ -0.04 -0.00 -0.22 -0.04 7.32 7.01 1sq9A1 ARG 392 H 0.24 0.64 0.28 -0.55 8.46 9.08 1sq9A1 ARG 392 HA 0.24 0.15 1.06 -0.75 4.34 5.03 1sq9A1 ARG 392 HB2 0.09 0.12 0.06 -0.04 1.90 2.12 1sq9A1 ARG 392 HB3 0.11 -0.04 -0.11 -0.04 1.80 1.72 1sq9A1 ARG 392 HG2 0.08 0.03 0.01 -0.04 1.67 1.75 1sq9A1 ARG 392 HG3 0.03 -0.01 -0.43 -0.04 1.67 1.22 1sq9A1 ARG 392 HD2 0.03 0.17 -0.31 -0.04 3.22 3.06 1sq9A1 ARG 392 HD3 0.04 0.13 -0.16 -0.04 3.22 3.19 1sq9A1 GLU 393 H 0.08 0.48 0.25 -0.55 8.60 8.86 1sq9A1 GLU 393 HA -0.88 0.14 0.74 -0.75 4.29 3.54 1sq9A1 GLU 393 HB2 -0.11 -0.07 0.04 -0.04 2.09 1.91 1sq9A1 GLU 393 HB3 -0.10 -0.04 0.18 -0.04 1.99 1.99 1sq9A1 GLU 393 HG2 -0.31 0.11 -0.13 -0.04 2.34 1.96 1sq9A1 GLU 393 HG3 -0.93 0.06 0.03 -0.04 2.34 1.45 1sq9A1 ALA 394 H -0.37 0.68 0.35 -0.55 8.40 8.51 1sq9A1 ALA 394 HA -0.09 0.18 0.79 -0.75 4.34 4.47 1sq9A1 ALA 394 HB3 -0.08 -0.01 -0.07 -0.04 1.41 1.21 1sq9A1 GLY 395 H -0.06 0.15 0.04 -0.55 8.43 8.01 1sq9A1 GLY 395 HA2 -0.08 0.16 0.38 -0.51 4.01 3.97 1sq9A1 GLY 395 HA3 -0.05 0.05 0.19 -0.51 4.01 3.69