============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 65 rings ring int. center anis. iso. PHE 26 1.000 64.182 26.092 -76.459 -99.200 -91.000 TYR 33 0.840 69.977 15.131 -69.812 -99.200 -91.000 PHE 38 1.000 62.853 33.030 -70.581 -99.200 -91.000 TYR 45 0.840 54.418 36.364 -63.353 -99.200 -91.000 TYR 48 0.840 56.005 27.153 -69.583 -99.200 -91.000 PHE 61 1.000 71.511 6.372 -79.278 -99.200 -91.000 TYR 64 0.840 72.540 1.301 -82.906 -99.200 -91.000 PHE 69 1.000 84.860 4.500 -80.985 -99.200 -91.000 TYR 72 0.840 85.220 4.882 -87.165 -99.200 -91.000 PHE 81 1.000 87.938 1.374-102.232 -99.200 -91.000 PHE 87 1.000 94.768 -2.944 -99.138 -99.200 -91.000 HIS 91 0.900 88.857 -2.186 -98.133 -99.200 -91.000 PHE 109 1.000 68.929 1.193 -80.238 -99.200 -91.000 PHE 123 1.000 59.600 -1.983 -82.966 -99.200 -91.000 TYR 124 0.840 57.051 3.873 -88.892 -99.200 -91.000 TYR 140 0.840 75.206 -0.910-104.307 -99.200 -91.000 PHE 141 1.000 78.066 -2.574 -97.961 -99.200 -91.000 PHE 155 1.000 70.736 -10.859-104.810 -99.200 -91.000 TRP 162 1.040 64.728 -4.669 -98.534 -99.200 -91.000 TRP6 162 1.020 64.235 -4.579-100.834 -99.200 -91.000 TYR 174 0.840 44.179 -9.696 -96.746 -99.200 -91.000 PHE 179 1.000 42.476 -19.630 -95.503 -99.200 -91.000 PHE 191 1.000 37.884 -23.051-104.328 -99.200 -91.000 TYR 195 0.840 38.777 -10.142-101.858 -99.200 -91.000 PHE 196 1.000 43.533 -20.056-102.129 -99.200 -91.000 TRP 197 1.040 43.175 -18.759-106.963 -99.200 -91.000 TRP6 197 1.020 44.709 -20.545-107.116 -99.200 -91.000 TYR 224 0.840 35.395 -27.740-107.478 -99.200 -91.000 PHE 233 1.000 45.412 -34.655-106.629 -99.200 -91.000 TYR 246 0.840 63.277 -20.162-105.773 -99.200 -91.000 PHE 254 1.000 65.876 -19.789-111.062 -99.200 -91.000 TRP 257 1.040 62.340 -24.948-108.937 -99.200 -91.000 TRP6 257 1.020 61.025 -23.017-109.323 -99.200 -91.000 PHE 268 1.000 46.415 -26.400-115.746 -99.200 -91.000 TYR 282 0.840 40.672 -16.959-110.262 -99.200 -91.000 PHE 286 1.000 50.713 -21.504-107.475 -99.200 -91.000 TYR 300 0.840 47.593 -12.683-110.028 -99.200 -91.000 TRP 304 1.040 58.565 0.117-104.441 -99.200 -91.000 TRP6 304 1.020 60.817 -0.516-104.115 -99.200 -91.000 TYR 305 0.840 57.572 -3.164-100.726 -99.200 -91.000 PHE 308 1.000 64.756 -5.008-107.516 -99.200 -91.000 PHE 311 1.000 59.683 -7.985-112.704 -99.200 -91.000 TYR 314 0.840 59.218 -17.093-107.778 -99.200 -91.000 TYR 315 0.840 62.229 -12.562-117.183 -99.200 -91.000 TYR 325 0.840 64.450 -8.145-113.198 -99.200 -91.000 TRP 341 1.040 60.075 1.139 -95.595 -99.200 -91.000 TRP6 341 1.020 60.101 -0.319 -97.445 -99.200 -91.000 HIS 354 0.900 73.941 10.882-104.204 -99.200 -91.000 PHE 370 1.000 79.230 4.795 -85.829 -99.200 -91.000 PHE 385 1.000 86.772 21.117-101.277 -99.200 -91.000 PHE 401 1.000 79.826 20.464 -88.139 -99.200 -91.000 TYR 403 0.840 82.375 22.927 -98.849 -99.200 -91.000 TYR 410 0.840 78.441 18.009 -92.308 -99.200 -91.000 PHE 415 1.000 76.248 9.441 -82.962 -99.200 -91.000 PHE 417 1.000 81.928 18.743 -83.298 -99.200 -91.000 TRP 428 1.040 81.374 13.364 -72.893 -99.200 -91.000 TRP6 428 1.020 82.569 15.244 -73.688 -99.200 -91.000 HIS 456 0.900 81.594 22.264 -72.441 -99.200 -91.000 TYR 457 0.840 84.636 12.390 -69.021 -99.200 -91.000 PHE 459 1.000 85.484 16.343 -63.538 -99.200 -91.000 TRP 467 1.040 88.938 8.559 -71.075 -99.200 -91.000 TRP6 467 1.020 87.578 10.271 -71.976 -99.200 -91.000 TRP 475 1.040 94.368 13.717 -78.672 -99.200 -91.000 TRP6 475 1.020 94.480 14.067 -81.006 -99.200 -91.000 TYR 485 0.840 92.727 17.844 -59.957 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3f3fD1 SER 44 HA -0.02 -0.13 0.23 -0.75 4.49 3.82 3f3fD1 SER 44 HB2 -0.02 -0.02 0.05 -0.04 3.95 3.92 3f3fD1 SER 44 HB3 -0.02 -0.01 0.07 -0.04 3.93 3.93 3f3fD1 GLY 45 H -0.01 0.01 0.12 -0.55 8.43 8.00 3f3fD1 GLY 45 HA2 -0.01 0.23 0.89 -0.51 4.01 4.61 3f3fD1 GLY 45 HA3 -0.01 -0.03 0.29 -0.51 4.01 3.75 3f3fD1 ALA 46 H -0.01 0.04 0.07 -0.55 8.40 7.95 3f3fD1 ALA 46 HA -0.00 0.23 0.87 -0.75 4.34 4.68 3f3fD1 ALA 46 HB3 -0.00 -0.03 0.04 -0.04 1.41 1.38 3f3fD1 ILE 47 H 0.00 0.09 0.10 -0.55 8.25 7.89 3f3fD1 ILE 47 HA 0.00 0.01 0.30 -0.75 4.18 3.74 3f3fD1 ILE 47 HB -0.00 0.01 0.01 -0.04 1.89 1.88 3f3fD1 ILE 47 HG12 0.01 0.01 0.05 -0.04 1.49 1.52 3f3fD1 ILE 47 HG13 0.01 -0.05 0.12 -0.04 1.21 1.25 3f3fD1 ILE 47 HG23 0.00 -0.01 -0.13 -0.04 0.93 0.76 3f3fD1 ILE 47 HD13 0.02 0.02 -0.02 -0.04 0.88 0.86 3f3fD1 LEU 48 H -0.01 0.14 0.08 -0.55 8.37 8.04 3f3fD1 LEU 48 HA -0.03 0.14 0.82 -0.75 4.35 4.53 3f3fD1 LEU 48 HB2 -0.02 0.13 -0.05 -0.04 1.64 1.66 3f3fD1 LEU 48 HB3 -0.01 -0.05 0.10 -0.04 1.64 1.64 3f3fD1 LEU 48 HG -0.02 -0.05 -0.18 -0.04 1.64 1.34 3f3fD1 LEU 48 HD13 -0.04 0.01 -0.09 -0.04 0.93 0.78 3f3fD1 LEU 48 HD23 -0.02 0.00 -0.04 -0.04 0.89 0.79 3f3fD1 VAL 49 H -0.03 0.21 0.07 -0.55 8.24 7.94 3f3fD1 VAL 49 HA -0.01 0.21 0.92 -0.75 4.13 4.49 3f3fD1 VAL 49 HB -0.02 0.01 0.00 -0.04 2.12 2.07 3f3fD1 VAL 49 HG13 -0.00 0.03 -0.16 -0.04 0.97 0.80 3f3fD1 VAL 49 HG23 -0.00 -0.03 -0.11 -0.04 0.95 0.76 3f3fD1 PRO 50 HA -0.04 0.03 0.53 -0.51 4.44 4.46 3f3fD1 PRO 50 HB2 -0.02 0.05 0.01 -0.04 2.28 2.28 3f3fD1 PRO 50 HB3 -0.02 0.03 0.09 -0.04 2.02 2.08 3f3fD1 PRO 50 HG2 -0.00 0.03 0.07 -0.04 2.03 2.08 3f3fD1 PRO 50 HG3 -0.01 0.02 0.07 -0.04 2.03 2.08 3f3fD1 PRO 50 HD2 -0.01 0.06 0.22 -0.04 3.68 3.91 3f3fD1 PRO 50 HD3 -0.01 0.17 0.14 -0.04 3.65 3.91 3f3fD1 MET 51 H -0.06 0.13 0.19 -0.55 8.47 8.19 3f3fD1 MET 51 HA -0.04 0.04 0.28 -0.75 4.52 4.05 3f3fD1 MET 51 HB2 -0.10 0.02 0.15 -0.04 2.15 2.19 3f3fD1 MET 51 HB3 -0.11 -0.14 0.13 -0.04 2.03 1.87 3f3fD1 MET 51 HG2 -0.05 0.04 -0.24 -0.04 2.63 2.34 3f3fD1 MET 51 HG3 -0.04 0.01 -0.03 -0.04 2.56 2.46 3f3fD1 MET 51 HE3 -0.52 -0.01 -0.01 -0.04 2.10 1.51 3f3fD1 THR 52 H -0.05 0.08 -0.08 -0.55 8.28 7.68 3f3fD1 THR 52 HA 0.04 0.25 0.79 -0.75 4.39 4.71 3f3fD1 THR 52 HB 0.00 -0.09 -0.24 -0.04 4.32 3.95 3f3fD1 THR 52 HG23 0.10 0.03 -0.08 -0.04 1.22 1.23 3f3fD1 VAL 53 H 0.03 0.20 0.05 -0.55 8.24 7.97 3f3fD1 VAL 53 HA 0.01 0.07 0.55 -0.75 4.13 4.00 3f3fD1 VAL 53 HB 0.02 0.01 0.19 -0.04 2.12 2.30 3f3fD1 VAL 53 HG13 0.01 0.00 -0.07 -0.04 0.97 0.88 3f3fD1 VAL 53 HG23 0.02 0.02 0.03 -0.04 0.95 0.97 3f3fD1 ASN 54 H -0.00 0.24 0.26 -0.55 8.53 8.47 3f3fD1 ASN 54 HA -0.01 -0.00 0.36 -0.75 4.76 4.36 3f3fD1 ASN 54 HB2 0.01 0.15 -0.14 -0.04 2.88 2.86 3f3fD1 ASN 54 HB3 0.01 0.01 0.26 -0.04 2.79 3.03 3f3fD1 ASN 54 HD21 -0.00 -0.00 -0.01 -0.04 7.03 6.98 3f3fD1 ASN 54 HD22 0.00 0.03 -0.08 -0.04 7.74 7.65 3f3fD1 ASP 55 H -0.00 0.12 -0.33 -0.55 8.40 7.64 3f3fD1 ASP 55 HA 0.03 0.16 0.45 -0.75 4.63 4.51 3f3fD1 ASP 55 HB2 0.06 0.01 -0.34 -0.04 2.71 2.40 3f3fD1 ASP 55 HB3 0.13 -0.02 0.05 -0.04 2.70 2.82 3f3fD1 GLN 56 H -0.03 0.10 -0.03 -0.55 8.47 7.96 3f3fD1 GLN 56 HA -0.20 0.12 0.61 -0.75 4.36 4.14 3f3fD1 GLN 56 HB2 -0.06 0.10 0.17 -0.04 2.15 2.33 3f3fD1 GLN 56 HB3 -0.10 0.01 0.09 -0.04 2.02 1.98 3f3fD1 GLN 56 HG2 -0.08 -0.10 0.06 -0.04 2.40 2.24 3f3fD1 GLN 56 HG3 -0.04 -0.18 0.13 -0.04 2.39 2.26 3f3fD1 GLN 56 HE21 -0.03 0.01 0.06 -0.04 6.97 6.97 3f3fD1 GLN 56 HE22 -0.03 0.13 0.10 -0.04 7.69 7.85 3f3fD1 PRO 57 HA -0.02 0.05 0.26 -0.51 4.44 4.22 3f3fD1 PRO 57 HB2 -0.10 -0.01 -0.05 -0.04 2.28 2.08 3f3fD1 PRO 57 HB3 -0.01 0.01 0.01 -0.04 2.02 2.00 3f3fD1 PRO 57 HG2 -0.55 0.02 -0.00 -0.04 2.03 1.45 3f3fD1 PRO 57 HG3 -0.18 0.07 0.04 -0.04 2.03 1.93 3f3fD1 PRO 57 HD2 -0.32 0.04 0.17 -0.04 3.68 3.53 3f3fD1 PRO 57 HD3 -0.48 0.32 0.40 -0.04 3.65 3.84 3f3fD1 ILE 58 H -0.07 0.03 -0.39 -0.55 8.25 7.27 3f3fD1 ILE 58 HA -0.03 0.15 0.98 -0.75 4.18 4.53 3f3fD1 ILE 58 HB -0.05 -0.04 0.02 -0.04 1.89 1.79 3f3fD1 ILE 58 HG12 -0.03 0.03 -0.11 -0.04 1.49 1.34 3f3fD1 ILE 58 HG13 -0.05 -0.10 -0.13 -0.04 1.21 0.89 3f3fD1 ILE 58 HG23 -0.03 0.01 -0.14 -0.04 0.93 0.73 3f3fD1 ILE 58 HD13 -0.03 0.05 0.05 -0.04 0.88 0.90 3f3fD1 GLU 59 H -0.02 0.06 0.09 -0.55 8.60 8.18 3f3fD1 GLU 59 HA -0.02 0.22 0.89 -0.75 4.29 4.62 3f3fD1 GLU 59 HB2 -0.01 -0.02 0.05 -0.04 2.09 2.07 3f3fD1 GLU 59 HB3 -0.01 0.10 -0.08 -0.04 1.99 1.96 3f3fD1 GLU 59 HG2 -0.01 0.12 0.11 -0.04 2.34 2.52 3f3fD1 GLU 59 HG3 -0.01 -0.69 0.24 -0.04 2.34 1.84 3f3fD1 LYS 60 H -0.01 0.06 0.11 -0.55 8.42 8.03 3f3fD1 LYS 60 HA -0.01 0.11 0.37 -0.75 4.32 4.03 3f3fD1 LYS 60 HB2 -0.01 0.02 0.02 -0.04 1.87 1.87 3f3fD1 LYS 60 HB3 -0.01 -0.10 0.06 -0.04 1.79 1.70 3f3fD1 LYS 60 HG2 -0.01 0.03 0.04 -0.04 1.46 1.48 3f3fD1 LYS 60 HG3 -0.01 0.01 0.06 -0.04 1.46 1.48 3f3fD1 LYS 60 HD2 -0.01 0.02 0.00 -0.04 1.69 1.67 3f3fD1 LYS 60 HD3 -0.01 -0.02 0.02 -0.04 1.68 1.63 3f3fD1 LYS 60 HE2 -0.00 0.01 0.01 -0.04 2.99 2.96 3f3fD1 LYS 60 HE3 -0.00 0.02 0.01 -0.04 2.99 2.97 3f3fD1 ASN 61 H -0.01 0.09 0.14 -0.55 8.53 8.20 3f3fD1 ASN 61 HA -0.01 0.15 0.41 -0.75 4.76 4.55 3f3fD1 ASN 61 HB2 -0.01 -0.01 0.16 -0.04 2.88 2.99 3f3fD1 ASN 61 HB3 -0.01 -0.03 0.09 -0.04 2.79 2.80 3f3fD1 ASN 61 HD21 -0.01 0.01 0.02 -0.04 7.03 7.01 3f3fD1 ASN 61 HD22 -0.01 -0.01 0.04 -0.04 7.74 7.72 3f3fD1 GLY 62 H -0.01 0.04 -0.14 -0.55 8.43 7.78 3f3fD1 GLY 62 HA2 -0.01 0.23 0.76 -0.51 4.01 4.48 3f3fD1 GLY 62 HA3 -0.01 -0.01 0.34 -0.51 4.01 3.83 3f3fD1 ASP 63 H -0.01 0.42 -0.40 -0.55 8.40 7.86 3f3fD1 ASP 63 HA -0.01 0.16 0.86 -0.75 4.63 4.88 3f3fD1 ASP 63 HB2 -0.01 0.13 0.04 -0.04 2.71 2.83 3f3fD1 ASP 63 HB3 -0.01 0.01 -0.00 -0.04 2.70 2.65 3f3fD1 LYS 64 H -0.01 0.19 -0.04 -0.55 8.42 8.01 3f3fD1 LYS 64 HA -0.01 0.17 0.91 -0.75 4.32 4.64 3f3fD1 LYS 64 HB2 -0.01 -0.02 0.13 -0.04 1.87 1.93 3f3fD1 LYS 64 HB3 -0.01 0.04 -0.01 -0.04 1.79 1.78 3f3fD1 LYS 64 HG2 -0.01 0.07 -0.08 -0.04 1.46 1.39 3f3fD1 LYS 64 HG3 -0.01 -0.07 -0.17 -0.04 1.46 1.16 3f3fD1 LYS 64 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.60 3f3fD1 LYS 64 HD3 -0.01 0.01 -0.02 -0.04 1.68 1.62 3f3fD1 LYS 64 HE2 -0.01 0.03 -0.03 -0.04 2.99 2.94 3f3fD1 LYS 64 HE3 -0.01 -0.00 -0.03 -0.04 2.99 2.91 3f3fD1 MET 65 H -0.01 0.22 0.11 -0.55 8.47 8.24 3f3fD1 MET 65 HA 0.00 0.20 0.76 -0.75 4.52 4.73 3f3fD1 MET 65 HB2 -0.01 -0.02 -0.08 -0.04 2.15 1.99 3f3fD1 MET 65 HB3 0.01 0.05 -0.11 -0.04 2.03 1.94 3f3fD1 MET 65 HG2 -0.00 0.02 -0.23 -0.04 2.63 2.38 3f3fD1 MET 65 HG3 -0.01 -0.00 -0.26 -0.04 2.56 2.25 3f3fD1 MET 65 HE3 -0.00 0.00 -0.10 -0.04 2.10 1.96 3f3fD1 PRO 66 HA -0.01 0.08 0.55 -0.51 4.44 4.55 3f3fD1 PRO 66 HB2 0.03 -0.06 0.26 -0.04 2.28 2.47 3f3fD1 PRO 66 HB3 0.01 0.03 0.11 -0.04 2.02 2.13 3f3fD1 PRO 66 HG2 0.03 0.11 0.16 -0.04 2.03 2.28 3f3fD1 PRO 66 HG3 0.01 0.03 0.05 -0.04 2.03 2.08 3f3fD1 PRO 66 HD2 0.03 0.14 0.11 -0.04 3.68 3.91 3f3fD1 PRO 66 HD3 0.01 0.14 0.25 -0.04 3.65 4.01 3f3fD1 LEU 67 H -0.03 0.24 0.28 -0.55 8.37 8.31 3f3fD1 LEU 67 HA -0.07 0.16 0.77 -0.75 4.35 4.45 3f3fD1 LEU 67 HB2 -0.05 -0.00 0.05 -0.04 1.64 1.59 3f3fD1 LEU 67 HB3 -0.05 -0.02 0.15 -0.04 1.64 1.68 3f3fD1 LEU 67 HG -0.05 0.01 -0.24 -0.04 1.64 1.31 3f3fD1 LEU 67 HD13 -0.05 0.04 0.04 -0.04 0.93 0.92 3f3fD1 LEU 67 HD23 -0.07 -0.02 -0.03 -0.04 0.89 0.73 3f3fD1 LYS 68 H -0.32 0.70 0.44 -0.55 8.42 8.68 3f3fD1 LYS 68 HA -0.16 0.15 0.93 -0.75 4.32 4.48 3f3fD1 LYS 68 HB2 -1.57 -0.01 0.01 -0.04 1.87 0.26 3f3fD1 LYS 68 HB3 -0.47 0.00 -0.00 -0.04 1.79 1.28 3f3fD1 LYS 68 HG2 -0.10 0.05 -0.13 -0.04 1.46 1.24 3f3fD1 LYS 68 HG3 -0.17 -0.01 -0.52 -0.04 1.46 0.73 3f3fD1 LYS 68 HD2 0.18 -0.03 -0.11 -0.04 1.69 1.70 3f3fD1 LYS 68 HD3 0.11 0.00 -0.07 -0.04 1.68 1.68 3f3fD1 LYS 68 HE2 0.03 0.01 -0.06 -0.04 2.99 2.93 3f3fD1 LYS 68 HE3 0.05 0.01 -0.05 -0.04 2.99 2.95 3f3fD1 PHE 69 H -0.00 0.26 0.20 -0.55 8.34 8.24 3f3fD1 PHE 69 HA -0.07 0.29 1.08 -0.75 4.62 5.17 3f3fD1 PHE 69 HB2 -0.07 -0.01 -0.15 -0.04 3.15 2.88 3f3fD1 PHE 69 HB3 -0.05 -0.03 0.05 -0.04 3.06 3.00 3f3fD1 PHE 69 HD2 -0.00 -0.03 -0.15 -0.04 7.28 7.06 3f3fD1 PHE 69 HE2 0.02 -0.02 -0.15 -0.04 7.38 7.19 3f3fD1 PHE 69 HZ 0.01 0.02 -0.12 -0.04 7.32 7.19 3f3fD1 LYS 70 H -0.59 0.72 0.31 -0.55 8.42 8.30 3f3fD1 LYS 70 HA -0.18 0.14 1.02 -0.75 4.32 4.54 3f3fD1 LYS 70 HB2 -0.06 -0.01 0.07 -0.04 1.87 1.83 3f3fD1 LYS 70 HB3 -0.09 0.09 -0.05 -0.04 1.79 1.70 3f3fD1 LYS 70 HG2 0.00 0.08 0.01 -0.04 1.46 1.51 3f3fD1 LYS 70 HG3 0.10 -0.08 -0.33 -0.04 1.46 1.10 3f3fD1 LYS 70 HD2 0.08 -0.02 -0.08 -0.04 1.69 1.63 3f3fD1 LYS 70 HD3 0.01 0.04 -0.04 -0.04 1.68 1.65 3f3fD1 LYS 70 HE2 0.05 0.01 -0.02 -0.04 2.99 2.99 3f3fD1 LYS 70 HE3 0.14 -0.03 -0.07 -0.04 2.99 2.98 3f3fD1 LEU 71 H -0.15 0.14 0.11 -0.55 8.37 7.93 3f3fD1 LEU 71 HA -0.20 -0.01 0.55 -0.75 4.35 3.94 3f3fD1 LEU 71 HB2 -0.02 -0.02 0.12 -0.04 1.64 1.68 3f3fD1 LEU 71 HB3 -0.01 0.12 -0.02 -0.04 1.64 1.68 3f3fD1 LEU 71 HG 0.18 -0.04 0.02 -0.04 1.64 1.76 3f3fD1 LEU 71 HD13 0.07 0.00 -0.01 -0.04 0.93 0.95 3f3fD1 LEU 71 HD23 0.23 0.01 -0.01 -0.04 0.89 1.08 3f3fD1 GLY 72 H -0.10 0.09 0.22 -0.55 8.43 8.10 3f3fD1 GLY 72 HA2 -0.08 0.12 0.64 -0.51 4.01 4.18 3f3fD1 GLY 72 HA3 -0.10 0.28 0.47 -0.51 4.01 4.16 3f3fD1 PRO 73 HA -0.08 0.06 0.40 -0.51 4.44 4.31 3f3fD1 PRO 73 HB2 -0.04 0.02 0.02 -0.04 2.28 2.24 3f3fD1 PRO 73 HB3 -0.01 0.04 0.12 -0.04 2.02 2.14 3f3fD1 PRO 73 HG2 -0.02 0.02 0.08 -0.04 2.03 2.07 3f3fD1 PRO 73 HG3 -0.03 0.04 0.08 -0.04 2.03 2.08 3f3fD1 PRO 73 HD2 -0.07 0.11 0.22 -0.04 3.68 3.89 3f3fD1 PRO 73 HD3 -0.06 0.13 0.25 -0.04 3.65 3.92 3f3fD1 LEU 74 H -0.14 0.10 -0.53 -0.55 8.37 7.25 3f3fD1 LEU 74 HA -0.16 0.36 0.95 -0.75 4.35 4.75 3f3fD1 LEU 74 HB2 -0.41 0.01 0.09 -0.04 1.64 1.28 3f3fD1 LEU 74 HB3 -1.00 -0.08 -0.04 -0.04 1.64 0.47 3f3fD1 LEU 74 HG -0.14 -0.05 -0.24 -0.04 1.64 1.18 3f3fD1 LEU 74 HD13 -0.18 -0.01 -0.03 -0.04 0.93 0.67 3f3fD1 LEU 74 HD23 -0.05 0.05 -0.06 -0.04 0.89 0.79 3f3fD1 SER 75 H -0.07 0.74 0.18 -0.55 8.46 8.77 3f3fD1 SER 75 HA -0.01 0.05 0.32 -0.75 4.49 4.10 3f3fD1 SER 75 HB2 0.11 -0.03 0.01 -0.04 3.95 4.01 3f3fD1 SER 75 HB3 0.06 -0.05 -0.04 -0.04 3.93 3.86 3f3fD1 TYR 76 H -0.11 0.15 -0.30 -0.55 8.29 7.48 3f3fD1 TYR 76 HA 0.04 0.05 0.66 -0.75 4.56 4.55 3f3fD1 TYR 76 HB2 0.03 -0.02 0.14 -0.04 3.06 3.17 3f3fD1 TYR 76 HB3 0.03 -0.04 0.02 -0.04 2.98 2.94 3f3fD1 TYR 76 HD2 0.02 -0.01 -0.08 -0.04 7.15 7.04 3f3fD1 TYR 76 HE2 0.02 0.11 -0.05 -0.04 6.85 6.89 3f3fD1 GLN 77 H -0.18 0.68 -0.50 -0.55 8.47 7.92 3f3fD1 GLN 77 HA 0.02 0.11 0.69 -0.75 4.36 4.43 3f3fD1 GLN 77 HB2 -0.25 -0.08 -0.22 -0.04 2.15 1.57 3f3fD1 GLN 77 HB3 -0.18 -0.05 0.19 -0.04 2.02 1.94 3f3fD1 GLN 77 HG2 -0.03 -0.06 0.00 -0.04 2.40 2.28 3f3fD1 GLN 77 HG3 -0.01 0.10 -0.02 -0.04 2.39 2.41 3f3fD1 GLN 77 HE21 0.08 -0.04 0.02 -0.04 6.97 6.99 3f3fD1 GLN 77 HE22 0.04 -0.00 0.02 -0.04 7.69 7.72 3f3fD1 ASN 78 H 0.04 0.47 0.15 -0.55 8.53 8.65 3f3fD1 ASN 78 HA -0.12 0.10 0.95 -0.75 4.76 4.94 3f3fD1 ASN 78 HB2 0.18 0.24 0.15 -0.04 2.88 3.40 3f3fD1 ASN 78 HB3 -0.31 -0.06 0.19 -0.04 2.79 2.57 3f3fD1 ASN 78 HD21 0.08 0.11 0.11 -0.04 7.03 7.28 3f3fD1 ASN 78 HD22 0.13 0.16 0.11 -0.04 7.74 8.10 3f3fD1 MET 79 H -0.46 0.35 0.26 -0.55 8.47 8.07 3f3fD1 MET 79 HA 0.09 0.15 0.76 -0.75 4.52 4.76 3f3fD1 MET 79 HB2 -0.02 0.07 -0.41 -0.04 2.15 1.75 3f3fD1 MET 79 HB3 -0.00 -0.04 -0.02 -0.04 2.03 1.92 3f3fD1 MET 79 HG2 0.04 -0.03 -0.13 -0.04 2.63 2.47 3f3fD1 MET 79 HG3 0.17 0.06 -0.16 -0.04 2.56 2.59 3f3fD1 MET 79 HE3 -0.01 0.01 -0.08 -0.04 2.10 1.99 3f3fD1 ALA 80 H 0.26 0.54 0.31 -0.55 8.40 8.96 3f3fD1 ALA 80 HA 0.21 0.28 1.12 -0.75 4.34 5.21 3f3fD1 ALA 80 HB3 0.32 -0.01 0.09 -0.04 1.41 1.77 3f3fD1 PHE 81 H -0.15 0.67 0.44 -0.55 8.34 8.75 3f3fD1 PHE 81 HA 0.29 0.14 0.60 -0.75 4.62 4.90 3f3fD1 PHE 81 HB2 0.07 0.05 0.14 -0.04 3.15 3.37 3f3fD1 PHE 81 HB3 0.06 0.04 -0.13 -0.04 3.06 2.99 3f3fD1 PHE 81 HD2 0.05 0.02 -0.37 -0.04 7.28 6.93 3f3fD1 PHE 81 HE2 0.01 -0.00 -0.18 -0.04 7.38 7.17 3f3fD1 PHE 81 HZ 0.02 -0.00 -0.12 -0.04 7.32 7.17 3f3fD1 ILE 82 H 0.36 0.31 0.20 -0.55 8.25 8.57 3f3fD1 ILE 82 HA 0.06 0.27 1.17 -0.75 4.18 4.93 3f3fD1 ILE 82 HB 0.13 0.02 0.04 -0.04 1.89 2.04 3f3fD1 ILE 82 HG12 0.05 0.07 -0.31 -0.04 1.49 1.26 3f3fD1 ILE 82 HG13 0.26 -0.08 -0.30 -0.04 1.21 1.04 3f3fD1 ILE 82 HG23 0.04 0.02 -0.30 -0.04 0.93 0.64 3f3fD1 ILE 82 HD13 0.03 -0.01 -0.12 -0.04 0.88 0.74 3f3fD1 THR 83 H 0.09 0.52 0.18 -0.55 8.28 8.52 3f3fD1 THR 83 HA 0.18 0.13 0.74 -0.75 4.39 4.68 3f3fD1 THR 83 HB 0.09 0.02 0.26 -0.04 4.32 4.64 3f3fD1 THR 83 HG23 0.09 -0.01 0.02 -0.04 1.22 1.27 3f3fD1 ALA 84 H 0.14 0.55 0.05 -0.55 8.40 8.59 3f3fD1 ALA 84 HA 0.07 0.07 0.56 -0.75 4.34 4.28 3f3fD1 ALA 84 HB3 0.03 0.02 -0.11 -0.04 1.41 1.31 3f3fD1 LYS 85 H 0.05 0.13 0.11 -0.55 8.42 8.15 3f3fD1 LYS 85 HA 0.18 0.03 0.49 -0.75 4.32 4.27 3f3fD1 LYS 85 HB2 0.03 0.02 0.11 -0.04 1.87 1.99 3f3fD1 LYS 85 HB3 0.07 0.01 0.03 -0.04 1.79 1.86 3f3fD1 LYS 85 HG2 0.09 0.02 0.03 -0.04 1.46 1.56 3f3fD1 LYS 85 HG3 0.06 -0.02 0.07 -0.04 1.46 1.53 3f3fD1 LYS 85 HD2 0.03 0.01 0.03 -0.04 1.69 1.72 3f3fD1 LYS 85 HD3 0.05 0.00 0.01 -0.04 1.68 1.70 3f3fD1 LYS 85 HE2 0.04 0.00 0.00 -0.04 2.99 3.00 3f3fD1 LYS 85 HE3 0.04 0.01 0.02 -0.04 2.99 3.01 3f3fD1 ASP 86 H -0.12 0.12 0.17 -0.55 8.40 8.03 3f3fD1 ASP 86 HA -0.73 -0.01 0.32 -0.75 4.63 3.45 3f3fD1 ASP 86 HB2 -0.10 0.24 -0.03 -0.04 2.71 2.78 3f3fD1 ASP 86 HB3 -0.13 -0.01 0.21 -0.04 2.70 2.74 3f3fD1 LYS 87 H -0.84 0.27 -0.27 -0.55 8.42 7.02 3f3fD1 LYS 87 HA -0.15 0.09 0.69 -0.75 4.32 4.20 3f3fD1 LYS 87 HB2 -0.03 0.09 -0.01 -0.04 1.87 1.89 3f3fD1 LYS 87 HB3 0.05 -0.04 0.08 -0.04 1.79 1.83 3f3fD1 LYS 87 HG2 -0.08 0.13 -0.54 -0.04 1.46 0.93 3f3fD1 LYS 87 HG3 -0.01 -0.06 -0.17 -0.04 1.46 1.18 3f3fD1 LYS 87 HD2 0.03 -0.07 0.01 -0.04 1.69 1.62 3f3fD1 LYS 87 HD3 -0.06 0.17 0.14 -0.04 1.68 1.89 3f3fD1 LYS 87 HE2 -0.03 -0.00 -0.06 -0.04 2.99 2.86 3f3fD1 LYS 87 HE3 -0.01 -0.02 -0.04 -0.04 2.99 2.87 3f3fD1 TYR 88 H -0.21 0.16 -0.05 -0.55 8.29 7.64 3f3fD1 TYR 88 HA 0.02 0.29 0.95 -0.75 4.56 5.07 3f3fD1 TYR 88 HB2 -0.01 0.00 0.05 -0.04 3.06 3.07 3f3fD1 TYR 88 HB3 -0.01 0.03 0.17 -0.04 2.98 3.13 3f3fD1 TYR 88 HD2 0.02 0.18 -0.11 -0.04 7.15 7.20 3f3fD1 TYR 88 HE2 0.02 0.11 0.03 -0.04 6.85 6.97 3f3fD1 LYS 89 H 0.01 0.07 -0.08 -0.55 8.42 7.86 3f3fD1 LYS 89 HA -0.10 0.15 0.80 -0.75 4.32 4.42 3f3fD1 LYS 89 HB2 -0.32 -0.00 -0.01 -0.04 1.87 1.50 3f3fD1 LYS 89 HB3 -0.34 0.09 0.05 -0.04 1.79 1.54 3f3fD1 LYS 89 HG2 0.01 0.05 -0.00 -0.04 1.46 1.48 3f3fD1 LYS 89 HG3 -0.02 0.01 -0.06 -0.04 1.46 1.35 3f3fD1 LYS 89 HD2 -0.00 -0.30 0.03 -0.04 1.69 1.37 3f3fD1 LYS 89 HD3 0.12 0.07 0.02 -0.04 1.68 1.84 3f3fD1 LYS 89 HE2 0.03 0.04 -0.01 -0.04 2.99 3.01 3f3fD1 LYS 89 HE3 0.00 -0.03 -0.04 -0.04 2.99 2.89 3f3fD1 LEU 90 H -0.25 0.18 0.20 -0.55 8.37 7.96 3f3fD1 LEU 90 HA -0.13 0.21 0.90 -0.75 4.35 4.58 3f3fD1 LEU 90 HB2 -0.10 -0.03 0.15 -0.04 1.64 1.62 3f3fD1 LEU 90 HB3 -0.04 0.02 -0.01 -0.04 1.64 1.57 3f3fD1 LEU 90 HG -0.08 0.01 -0.16 -0.04 1.64 1.37 3f3fD1 LEU 90 HD13 -0.07 -0.00 -0.03 -0.04 0.93 0.78 3f3fD1 LEU 90 HD23 -0.06 0.02 -0.05 -0.04 0.89 0.75 3f3fD1 TYR 91 H 0.12 0.77 0.27 -0.55 8.29 8.91 3f3fD1 TYR 91 HA 0.06 0.27 1.08 -0.75 4.56 5.22 3f3fD1 TYR 91 HB2 0.10 -0.10 0.13 -0.04 3.06 3.14 3f3fD1 TYR 91 HB3 0.07 0.03 -0.07 -0.04 2.98 2.97 3f3fD1 TYR 91 HD2 0.07 0.06 -0.21 -0.04 7.15 7.03 3f3fD1 TYR 91 HE2 0.05 0.01 -0.08 -0.04 6.85 6.79 3f3fD1 PRO 92 HA 0.09 0.26 0.68 -0.51 4.44 4.96 3f3fD1 PRO 92 HB2 0.07 0.03 0.06 -0.04 2.28 2.40 3f3fD1 PRO 92 HB3 0.05 0.02 0.12 -0.04 2.02 2.16 3f3fD1 PRO 92 HG2 0.08 -0.00 0.19 -0.04 2.03 2.26 3f3fD1 PRO 92 HG3 0.04 0.01 0.11 -0.04 2.03 2.16 3f3fD1 PRO 92 HD2 0.08 0.10 0.29 -0.04 3.68 4.11 3f3fD1 PRO 92 HD3 0.02 0.13 0.00 -0.04 3.65 3.77 3f3fD1 VAL 93 H 0.15 0.22 -0.06 -0.55 8.24 8.00 3f3fD1 VAL 93 HA 0.13 0.21 0.87 -0.75 4.13 4.58 3f3fD1 VAL 93 HB 0.44 -0.11 -0.06 -0.04 2.12 2.34 3f3fD1 VAL 93 HG13 0.09 0.01 -0.22 -0.04 0.97 0.81 3f3fD1 VAL 93 HG23 0.18 0.10 -0.20 -0.04 0.95 0.99 3f3fD1 ARG 94 H 0.10 0.20 0.11 -0.55 8.46 8.31 3f3fD1 ARG 94 HA 0.11 0.19 0.88 -0.75 4.34 4.76 3f3fD1 ARG 94 HB2 0.12 -0.01 0.02 -0.04 1.90 1.99 3f3fD1 ARG 94 HB3 0.14 0.22 -0.01 -0.04 1.80 2.11 3f3fD1 ARG 94 HG2 0.08 -0.01 0.07 -0.04 1.67 1.78 3f3fD1 ARG 94 HG3 0.07 -0.03 -0.07 -0.04 1.67 1.60 3f3fD1 ARG 94 HD2 0.10 0.10 0.02 -0.04 3.22 3.41 3f3fD1 ARG 94 HD3 0.06 -0.04 0.01 -0.04 3.22 3.21 3f3fD1 ILE 95 H 0.09 0.45 0.16 -0.55 8.25 8.41 3f3fD1 ILE 95 HA 0.07 0.05 0.29 -0.75 4.18 3.84 3f3fD1 ILE 95 HB 0.06 -0.07 0.03 -0.04 1.89 1.87 3f3fD1 ILE 95 HG12 0.11 -0.04 0.02 -0.04 1.49 1.55 3f3fD1 ILE 95 HG13 0.08 0.25 0.18 -0.04 1.21 1.68 3f3fD1 ILE 95 HG23 0.04 0.04 -0.17 -0.04 0.93 0.80 3f3fD1 ILE 95 HD13 0.05 -0.02 0.01 -0.04 0.88 0.88 3f3fD1 PRO 96 HA 0.02 -0.07 0.38 -0.51 4.44 4.26 3f3fD1 PRO 96 HB2 0.01 0.02 0.04 -0.04 2.28 2.31 3f3fD1 PRO 96 HB3 0.00 -0.04 0.01 -0.04 2.02 1.95 3f3fD1 PRO 96 HG2 -0.03 0.02 0.02 -0.04 2.03 2.01 3f3fD1 PRO 96 HG3 -0.01 0.06 0.05 -0.04 2.03 2.10 3f3fD1 PRO 96 HD2 0.01 0.08 0.12 -0.04 3.68 3.85 3f3fD1 PRO 96 HD3 0.02 0.18 0.13 -0.04 3.65 3.93 3f3fD1 ARG 97 H 0.02 0.05 0.15 -0.55 8.46 8.12 3f3fD1 ARG 97 HA 0.01 -0.07 0.36 -0.75 4.34 3.89 3f3fD1 ARG 97 HB2 0.01 0.18 0.05 -0.04 1.90 2.10 3f3fD1 ARG 97 HB3 0.01 -0.02 0.11 -0.04 1.80 1.86 3f3fD1 ARG 97 HG2 0.02 -0.05 0.02 -0.04 1.67 1.62 3f3fD1 ARG 97 HG3 0.02 -0.02 -0.21 -0.04 1.67 1.42 3f3fD1 ARG 97 HD2 0.03 -0.05 -0.01 -0.04 3.22 3.14 3f3fD1 ARG 97 HD3 0.03 -0.04 -0.02 -0.04 3.22 3.15 3f3fD1 LEU 98 H 0.01 0.13 0.09 -0.55 8.37 8.05 3f3fD1 LEU 98 HA -0.02 0.14 0.76 -0.75 4.35 4.48 3f3fD1 LEU 98 HB2 0.04 0.27 -0.17 -0.04 1.64 1.74 3f3fD1 LEU 98 HB3 0.04 -0.06 -0.02 -0.04 1.64 1.56 3f3fD1 LEU 98 HG 0.05 -0.06 -0.30 -0.04 1.64 1.29 3f3fD1 LEU 98 HD13 0.05 -0.00 -0.04 -0.04 0.93 0.89 3f3fD1 LEU 98 HD23 0.14 -0.00 -0.25 -0.04 0.89 0.73 3f3fD1 ASP 99 H -0.15 0.23 0.09 -0.55 8.40 8.02 3f3fD1 ASP 99 HA -0.06 0.10 0.96 -0.75 4.63 4.88 3f3fD1 ASP 99 HB2 -0.53 0.07 0.03 -0.04 2.71 2.24 3f3fD1 ASP 99 HB3 -1.06 0.02 0.11 -0.04 2.70 1.72 3f3fD1 THR 100 H 0.01 0.16 0.16 -0.55 8.28 8.06 3f3fD1 THR 100 HA 0.05 0.23 0.75 -0.75 4.39 4.67 3f3fD1 THR 100 HB -0.03 -0.03 0.00 -0.04 4.32 4.23 3f3fD1 THR 100 HG23 -0.17 0.02 0.06 -0.04 1.22 1.09 3f3fD1 SER 101 H 0.09 -0.03 0.03 -0.55 8.46 8.01 3f3fD1 SER 101 HA 0.07 0.15 0.37 -0.75 4.49 4.33 3f3fD1 SER 101 HB2 0.14 -0.03 0.15 -0.04 3.95 4.16 3f3fD1 SER 101 HB3 0.12 0.11 0.14 -0.04 3.93 4.26 3f3fD1 LYS 102 H 0.08 0.20 0.21 -0.55 8.42 8.35 3f3fD1 LYS 102 HA 0.05 0.16 0.53 -0.75 4.32 4.31 3f3fD1 LYS 102 HB2 0.05 0.00 0.12 -0.04 1.87 2.00 3f3fD1 LYS 102 HB3 0.03 0.04 0.07 -0.04 1.79 1.90 3f3fD1 LYS 102 HG2 0.02 0.07 0.06 -0.04 1.46 1.57 3f3fD1 LYS 102 HG3 0.03 -0.03 0.13 -0.04 1.46 1.55 3f3fD1 LYS 102 HD2 0.02 0.01 0.05 -0.04 1.69 1.73 3f3fD1 LYS 102 HD3 0.02 0.01 0.03 -0.04 1.68 1.69 3f3fD1 LYS 102 HE2 0.00 0.02 0.03 -0.04 2.99 3.00 3f3fD1 LYS 102 HE3 0.01 0.01 0.03 -0.04 2.99 3.00 3f3fD1 GLU 103 H 0.13 0.08 -0.02 -0.55 8.60 8.24 3f3fD1 GLU 103 HA 0.09 0.12 0.33 -0.75 4.29 4.08 3f3fD1 GLU 103 HB2 0.39 -0.05 -0.02 -0.04 2.09 2.37 3f3fD1 GLU 103 HB3 0.37 0.10 -0.02 -0.04 1.99 2.39 3f3fD1 GLU 103 HG2 0.14 0.18 -0.08 -0.04 2.34 2.54 3f3fD1 GLU 103 HG3 0.11 -0.00 0.04 -0.04 2.34 2.45 3f3fD1 PHE 104 H 0.28 0.04 -0.53 -0.55 8.34 7.57 3f3fD1 PHE 104 HA -0.80 0.08 0.36 -0.75 4.62 3.51 3f3fD1 PHE 104 HB2 0.25 -0.06 -0.02 -0.04 3.15 3.28 3f3fD1 PHE 104 HB3 0.08 0.21 -0.07 -0.04 3.06 3.23 3f3fD1 PHE 104 HD2 0.15 0.07 -0.08 -0.04 7.28 7.38 3f3fD1 PHE 104 HE2 0.24 0.01 -0.03 -0.04 7.38 7.56 3f3fD1 PHE 104 HZ 0.39 -0.02 -0.02 -0.04 7.32 7.63 3f3fD1 SER 105 H 0.06 0.40 -0.15 -0.55 8.46 8.22 3f3fD1 SER 105 HA -0.29 0.02 0.34 -0.75 4.49 3.81 3f3fD1 SER 105 HB2 -0.04 -0.07 0.04 -0.04 3.95 3.85 3f3fD1 SER 105 HB3 0.04 0.08 0.10 -0.04 3.93 4.11 3f3fD1 ALA 106 H -0.09 0.48 -0.44 -0.55 8.40 7.80 3f3fD1 ALA 106 HA -0.06 0.02 0.41 -0.75 4.34 3.95 3f3fD1 ALA 106 HB3 -0.03 0.05 0.07 -0.04 1.41 1.46 3f3fD1 TYR 107 H -0.26 0.46 -0.11 -0.55 8.29 7.83 3f3fD1 TYR 107 HA -0.25 0.03 0.41 -0.75 4.56 3.99 3f3fD1 TYR 107 HB2 -1.02 0.02 0.14 -0.04 3.06 2.16 3f3fD1 TYR 107 HB3 -1.01 0.19 0.26 -0.04 2.98 2.38 3f3fD1 TYR 107 HD2 -0.23 0.01 -0.07 -0.04 7.15 6.81 3f3fD1 TYR 107 HE2 0.13 -0.03 -0.14 -0.04 6.85 6.77 3f3fD1 VAL 108 H -0.53 0.62 -0.09 -0.55 8.24 7.69 3f3fD1 VAL 108 HA -0.44 -0.01 0.31 -0.75 4.13 3.23 3f3fD1 VAL 108 HB -0.27 0.10 0.12 -0.04 2.12 2.02 3f3fD1 VAL 108 HG13 0.09 -0.01 -0.11 -0.04 0.97 0.90 3f3fD1 VAL 108 HG23 -0.77 0.05 -0.04 -0.04 0.95 0.16 3f3fD1 SER 109 H -0.16 0.61 -0.18 -0.55 8.46 8.18 3f3fD1 SER 109 HA 0.02 -0.00 0.41 -0.75 4.49 4.17 3f3fD1 SER 109 HB2 -0.05 0.11 0.16 -0.04 3.95 4.13 3f3fD1 SER 109 HB3 0.00 -0.05 0.02 -0.04 3.93 3.86 3f3fD1 GLY 110 H -0.12 0.73 -0.11 -0.55 8.43 8.38 3f3fD1 GLY 110 HA2 -0.05 -0.02 0.39 -0.51 4.01 3.82 3f3fD1 GLY 110 HA3 -0.08 0.06 0.34 -0.51 4.01 3.81 3f3fD1 LEU 111 H -0.35 0.67 -0.09 -0.55 8.37 8.05 3f3fD1 LEU 111 HA -0.37 0.01 0.43 -0.75 4.35 3.67 3f3fD1 LEU 111 HB2 -0.85 0.10 0.08 -0.04 1.64 0.93 3f3fD1 LEU 111 HB3 -1.47 -0.05 -0.02 -0.04 1.64 0.05 3f3fD1 LEU 111 HG -0.78 0.19 -0.01 -0.04 1.64 1.00 3f3fD1 LEU 111 HD13 -0.80 -0.03 -0.14 -0.04 0.93 -0.08 3f3fD1 LEU 111 HD23 -0.24 -0.00 -0.03 -0.04 0.89 0.58 3f3fD1 PHE 112 H -0.09 0.60 -0.17 -0.55 8.34 8.12 3f3fD1 PHE 112 HA -0.01 0.01 0.37 -0.75 4.62 4.24 3f3fD1 PHE 112 HB2 0.04 0.02 0.10 -0.04 3.15 3.27 3f3fD1 PHE 112 HB3 -0.01 0.10 0.12 -0.04 3.06 3.22 3f3fD1 PHE 112 HD2 0.18 0.01 -0.07 -0.04 7.28 7.36 3f3fD1 PHE 112 HE2 0.24 0.02 -0.16 -0.04 7.38 7.44 3f3fD1 PHE 112 HZ 0.20 0.02 -0.10 -0.04 7.32 7.40 3f3fD1 GLU 113 H -0.03 0.53 -0.27 -0.55 8.60 8.28 3f3fD1 GLU 113 HA -0.14 0.00 0.42 -0.75 4.29 3.82 3f3fD1 GLU 113 HB2 -0.05 0.23 0.21 -0.04 2.09 2.44 3f3fD1 GLU 113 HB3 -0.04 -0.05 -0.00 -0.04 1.99 1.85 3f3fD1 GLU 113 HG2 0.05 0.14 0.04 -0.04 2.34 2.52 3f3fD1 GLU 113 HG3 0.00 -0.05 -0.00 -0.04 2.34 2.25 3f3fD1 ILE 114 H -0.12 0.44 -0.09 -0.55 8.25 7.94 3f3fD1 ILE 114 HA -0.06 0.00 0.32 -0.75 4.18 3.69 3f3fD1 ILE 114 HB -0.11 0.10 0.08 -0.04 1.89 1.92 3f3fD1 ILE 114 HG12 -0.06 -0.06 0.02 -0.04 1.49 1.35 3f3fD1 ILE 114 HG13 -0.11 0.34 0.17 -0.04 1.21 1.57 3f3fD1 ILE 114 HG23 -0.03 0.00 -0.01 -0.04 0.93 0.86 3f3fD1 ILE 114 HD13 -0.08 -0.04 -0.18 -0.04 0.88 0.54 3f3fD1 TYR 115 H -0.05 0.44 -0.33 -0.55 8.29 7.80 3f3fD1 TYR 115 HA -0.01 0.02 0.37 -0.75 4.56 4.18 3f3fD1 TYR 115 HB2 0.13 -0.02 0.06 -0.04 3.06 3.19 3f3fD1 TYR 115 HB3 -0.16 0.13 0.13 -0.04 2.98 3.05 3f3fD1 TYR 115 HD2 0.08 -0.00 -0.07 -0.04 7.15 7.12 3f3fD1 TYR 115 HE2 0.16 0.01 -0.09 -0.04 6.85 6.89 3f3fD1 ARG 116 H -0.34 0.58 -0.08 -0.55 8.46 8.07 3f3fD1 ARG 116 HA -0.34 0.05 0.49 -0.75 4.34 3.78 3f3fD1 ARG 116 HB2 -0.80 0.02 0.11 -0.04 1.90 1.18 3f3fD1 ARG 116 HB3 -0.32 0.10 0.23 -0.04 1.80 1.76 3f3fD1 ARG 116 HG2 -0.10 -0.02 -0.16 -0.04 1.67 1.35 3f3fD1 ARG 116 HG3 -0.09 -0.02 0.01 -0.04 1.67 1.52 3f3fD1 ARG 116 HD2 -0.07 -0.01 -0.04 -0.04 3.22 3.05 3f3fD1 ARG 116 HD3 -0.09 0.00 -0.01 -0.04 3.22 3.08 3f3fD1 ASP 117 H -0.14 0.75 -0.03 -0.55 8.40 8.42 3f3fD1 ASP 117 HA -0.06 -0.01 0.39 -0.75 4.63 4.20 3f3fD1 ASP 117 HB2 -0.06 0.10 0.09 -0.04 2.71 2.80 3f3fD1 ASP 117 HB3 -0.04 -0.06 -0.01 -0.04 2.70 2.56 3f3fD1 LEU 118 H -0.10 0.33 -0.51 -0.55 8.37 7.55 3f3fD1 LEU 118 HA -0.01 -0.02 0.35 -0.75 4.35 3.91 3f3fD1 LEU 118 HB2 -0.08 0.19 0.12 -0.04 1.64 1.83 3f3fD1 LEU 118 HB3 -0.02 -0.06 -0.13 -0.04 1.64 1.39 3f3fD1 LEU 118 HG 0.01 0.01 -0.00 -0.04 1.64 1.61 3f3fD1 LEU 118 HD13 0.09 -0.02 -0.05 -0.04 0.93 0.90 3f3fD1 LEU 118 HD23 0.04 -0.00 -0.16 -0.04 0.89 0.73 3f3fD1 GLY 119 H -0.10 0.41 -0.59 -0.55 8.43 7.60 3f3fD1 GLY 119 HA2 -0.06 0.09 0.30 -0.51 4.01 3.84 3f3fD1 GLY 119 HA3 -0.02 -0.05 0.33 -0.51 4.01 3.77 3f3fD1 ASP 120 H 0.02 0.11 0.20 -0.55 8.40 8.18 3f3fD1 ASP 120 HA 0.03 0.05 0.38 -0.75 4.63 4.34 3f3fD1 ASP 120 HB2 0.07 0.01 0.10 -0.04 2.71 2.84 3f3fD1 ASP 120 HB3 0.06 0.01 0.10 -0.04 2.70 2.83 3f3fD1 ASP 121 H 0.06 0.31 -0.31 -0.55 8.40 7.91 3f3fD1 ASP 121 HA 0.17 0.12 0.56 -0.75 4.63 4.73 3f3fD1 ASP 121 HB2 0.09 0.30 0.15 -0.04 2.71 3.21 3f3fD1 ASP 121 HB3 0.15 -0.05 0.12 -0.04 2.70 2.88 3f3fD1 ARG 122 H 0.04 0.53 -0.40 -0.55 8.46 8.08 3f3fD1 ARG 122 HA 0.12 0.03 0.55 -0.75 4.34 4.28 3f3fD1 ARG 122 HB2 0.09 -0.12 0.09 -0.04 1.90 1.91 3f3fD1 ARG 122 HB3 -0.06 -0.01 0.04 -0.04 1.80 1.73 3f3fD1 ARG 122 HG2 -0.09 0.58 0.01 -0.04 1.67 2.14 3f3fD1 ARG 122 HG3 -0.00 -0.08 -0.15 -0.04 1.67 1.40 3f3fD1 ARG 122 HD2 -0.25 -0.13 -0.06 -0.04 3.22 2.75 3f3fD1 ARG 122 HD3 -0.83 0.13 0.00 -0.04 3.22 2.48 3f3fD1 VAL 123 H 0.11 0.32 -0.33 -0.55 8.24 7.80 3f3fD1 VAL 123 HA 0.14 0.07 0.76 -0.75 4.13 4.35 3f3fD1 VAL 123 HB 0.07 0.14 0.06 -0.04 2.12 2.34 3f3fD1 VAL 123 HG13 0.08 -0.02 -0.01 -0.04 0.97 0.97 3f3fD1 VAL 123 HG23 0.07 -0.02 -0.05 -0.04 0.95 0.91 3f3fD1 PHE 124 H 0.20 0.11 0.12 -0.55 8.34 8.22 3f3fD1 PHE 124 HA -0.19 0.19 0.95 -0.75 4.62 4.81 3f3fD1 PHE 124 HB2 0.17 0.38 -0.05 -0.04 3.15 3.62 3f3fD1 PHE 124 HB3 0.06 -0.10 0.12 -0.04 3.06 3.10 3f3fD1 PHE 124 HD2 0.23 0.01 -0.08 -0.04 7.28 7.40 3f3fD1 PHE 124 HE2 0.06 -0.09 -0.05 -0.04 7.38 7.25 3f3fD1 PHE 124 HZ 0.01 -0.08 -0.02 -0.04 7.32 7.18 3f3fD1 ASN 125 H -0.62 0.22 0.08 -0.55 8.53 7.66 3f3fD1 ASN 125 HA -0.13 0.03 0.68 -0.75 4.76 4.59 3f3fD1 ASN 125 HB2 -0.04 0.00 0.19 -0.04 2.88 2.99 3f3fD1 ASN 125 HB3 -0.02 0.04 0.05 -0.04 2.79 2.83 3f3fD1 ASN 125 HD21 0.01 -0.02 -0.01 -0.04 7.03 6.96 3f3fD1 ASN 125 HD22 0.01 0.00 0.01 -0.04 7.74 7.71 3f3fD1 VAL 126 H -0.08 0.16 0.11 -0.55 8.24 7.88 3f3fD1 VAL 126 HA -0.02 0.12 0.09 -0.75 4.13 3.57 3f3fD1 VAL 126 HB 0.02 -0.02 0.09 -0.04 2.12 2.16 3f3fD1 VAL 126 HG13 0.07 0.00 0.05 -0.04 0.97 1.05 3f3fD1 VAL 126 HG23 0.14 0.03 0.08 -0.04 0.95 1.16 3f3fD1 ASN 133 HA 0.01 -0.04 0.16 -0.75 4.76 4.14 3f3fD1 ASN 133 HB2 -0.05 0.03 0.11 -0.04 2.88 2.92 3f3fD1 ASN 133 HB3 -0.13 0.02 0.17 -0.04 2.79 2.82 3f3fD1 ASN 133 HD21 -0.07 0.01 0.03 -0.04 7.03 6.96 3f3fD1 ASN 133 HD22 -0.08 0.01 0.05 -0.04 7.74 7.68 3f3fD1 SER 134 H 0.03 0.22 0.19 -0.55 8.46 8.35 3f3fD1 SER 134 HA 0.06 0.19 0.68 -0.75 4.49 4.66 3f3fD1 SER 134 HB2 0.03 0.01 0.05 -0.04 3.95 3.99 3f3fD1 SER 134 HB3 0.02 0.07 0.11 -0.04 3.93 4.09 3f3fD1 ASN 135 H 0.05 0.16 0.11 -0.55 8.53 8.30 3f3fD1 ASN 135 HA 0.05 0.03 0.45 -0.75 4.76 4.54 3f3fD1 ASN 135 HB2 0.07 0.07 -0.04 -0.04 2.88 2.94 3f3fD1 ASN 135 HB3 0.05 0.03 0.08 -0.04 2.79 2.91 3f3fD1 ASN 135 HD21 0.02 0.05 0.08 -0.04 7.03 7.14 3f3fD1 ASN 135 HD22 0.03 0.05 0.09 -0.04 7.74 7.87 3f3fD1 PHE 136 H 0.19 0.13 -1.30 -0.55 8.34 6.80 3f3fD1 PHE 136 HA 0.01 0.00 0.26 -0.75 4.62 4.14 3f3fD1 PHE 136 HB2 -0.03 0.04 -0.02 -0.04 3.15 3.10 3f3fD1 PHE 136 HB3 -0.04 0.11 0.02 -0.04 3.06 3.10 3f3fD1 PHE 136 HD2 -0.07 -0.01 -0.06 -0.04 7.28 7.11 3f3fD1 PHE 136 HE2 -0.13 -0.01 -0.00 -0.04 7.38 7.20 3f3fD1 PHE 136 HZ -0.17 0.03 -0.02 -0.04 7.32 7.12 3f3fD1 ALA 137 H 0.06 0.59 -0.11 -0.55 8.40 8.39 3f3fD1 ALA 137 HA -0.14 0.14 0.53 -0.75 4.34 4.11 3f3fD1 ALA 137 HB3 0.01 -0.00 0.16 -0.04 1.41 1.54 3f3fD1 LYS 138 H 0.02 0.07 0.01 -0.55 8.42 7.97 3f3fD1 LYS 138 HA 0.01 0.08 0.43 -0.75 4.32 4.09 3f3fD1 LYS 138 HB2 0.02 -0.01 0.14 -0.04 1.87 1.98 3f3fD1 LYS 138 HB3 0.03 -0.02 0.18 -0.04 1.79 1.95 3f3fD1 LYS 138 HG2 0.02 0.01 -0.19 -0.04 1.46 1.26 3f3fD1 LYS 138 HG3 0.01 0.03 0.06 -0.04 1.46 1.51 3f3fD1 LYS 138 HD2 0.02 -0.01 0.03 -0.04 1.69 1.69 3f3fD1 LYS 138 HD3 0.02 -0.03 0.01 -0.04 1.68 1.64 3f3fD1 LYS 138 HE2 0.02 0.00 -0.02 -0.04 2.99 2.95 3f3fD1 LYS 138 HE3 0.01 0.03 0.01 -0.04 2.99 2.99 3f3fD1 GLU 139 H 0.04 1.06 0.01 -0.55 8.60 9.16 3f3fD1 GLU 139 HA 0.03 -0.00 0.47 -0.75 4.29 4.04 3f3fD1 GLU 139 HB2 0.10 0.08 -0.02 -0.04 2.09 2.22 3f3fD1 GLU 139 HB3 0.08 -0.03 -0.00 -0.04 1.99 2.00 3f3fD1 GLU 139 HG2 0.05 -0.03 0.01 -0.04 2.34 2.33 3f3fD1 GLU 139 HG3 0.06 -0.01 0.03 -0.04 2.34 2.37 3f3fD1 HIS 140 H 0.00 0.39 -0.40 -0.55 8.41 7.86 3f3fD1 HIS 140 HA -0.09 -0.00 0.50 -0.75 4.63 4.28 3f3fD1 HIS 140 HB2 -0.61 0.15 0.26 -0.04 3.26 3.03 3f3fD1 HIS 140 HB3 -0.21 0.12 0.31 -0.04 3.20 3.37 3f3fD1 HIS 140 HD2 0.20 -0.03 0.04 -0.04 6.97 7.13 3f3fD1 HIS 140 HE1 0.07 0.39 0.15 -0.04 7.75 8.32 3f3fD1 ASN 141 H -0.02 0.45 -0.01 -0.55 8.53 8.40 3f3fD1 ASN 141 HA -0.19 0.04 0.42 -0.75 4.76 4.28 3f3fD1 ASN 141 HB2 -0.02 0.10 0.16 -0.04 2.88 3.07 3f3fD1 ASN 141 HB3 -0.05 -0.06 0.01 -0.04 2.79 2.65 3f3fD1 ASN 141 HD21 0.13 0.01 0.07 -0.04 7.03 7.21 3f3fD1 ASN 141 HD22 0.02 -0.04 0.18 -0.04 7.74 7.86 3f3fD1 ALA 142 H -0.01 0.40 -0.30 -0.55 8.40 7.93 3f3fD1 ALA 142 HA 0.01 -0.01 0.34 -0.75 4.34 3.92 3f3fD1 ALA 142 HB3 0.02 0.08 0.13 -0.04 1.41 1.59 3f3fD1 THR 143 H -0.00 0.49 -0.11 -0.55 8.28 8.11 3f3fD1 THR 143 HA 0.01 -0.02 0.47 -0.75 4.39 4.11 3f3fD1 THR 143 HB 0.03 -0.00 0.01 -0.04 4.32 4.31 3f3fD1 THR 143 HG23 0.03 -0.02 0.05 -0.04 1.22 1.24 3f3fD1 VAL 144 H -0.09 0.64 -0.01 -0.55 8.24 8.23 3f3fD1 VAL 144 HA 0.02 0.02 0.44 -0.75 4.13 3.85 3f3fD1 VAL 144 HB -0.15 0.02 0.15 -0.04 2.12 2.10 3f3fD1 VAL 144 HG13 0.12 -0.04 -0.15 -0.04 0.97 0.86 3f3fD1 VAL 144 HG23 -0.32 0.09 -0.02 -0.04 0.95 0.65 3f3fD1 ASN 145 H 0.02 0.87 -0.03 -0.55 8.53 8.85 3f3fD1 ASN 145 HA 0.30 -0.04 0.39 -0.75 4.76 4.66 3f3fD1 ASN 145 HB2 0.04 0.20 0.10 -0.04 2.88 3.18 3f3fD1 ASN 145 HB3 0.09 -0.01 -0.00 -0.04 2.79 2.83 3f3fD1 ASN 145 HD21 -0.05 -0.11 -0.06 -0.04 7.03 6.77 3f3fD1 ASN 145 HD22 -0.01 0.22 -0.34 -0.04 7.74 7.58 3f3fD1 LEU 146 H 0.03 0.36 -0.48 -0.55 8.37 7.74 3f3fD1 LEU 146 HA 0.02 0.02 0.55 -0.75 4.35 4.19 3f3fD1 LEU 146 HB2 0.02 0.19 0.24 -0.04 1.64 2.05 3f3fD1 LEU 146 HB3 0.01 -0.09 -0.01 -0.04 1.64 1.51 3f3fD1 LEU 146 HG 0.02 0.12 0.05 -0.04 1.64 1.78 3f3fD1 LEU 146 HD13 0.01 -0.02 -0.03 -0.04 0.93 0.85 3f3fD1 LEU 146 HD23 0.01 -0.03 0.03 -0.04 0.89 0.86 3f3fD1 ALA 147 H 0.03 0.67 0.04 -0.55 8.40 8.59 3f3fD1 ALA 147 HA -0.00 -0.04 0.43 -0.75 4.34 3.97 3f3fD1 ALA 147 HB3 0.02 0.05 0.12 -0.04 1.41 1.57 3f3fD1 MET 148 H 0.02 0.62 -0.23 -0.55 8.47 8.34 3f3fD1 MET 148 HA -0.14 -0.03 0.38 -0.75 4.52 3.97 3f3fD1 MET 148 HB2 -0.29 0.02 0.07 -0.04 2.15 1.90 3f3fD1 MET 148 HB3 -0.02 0.27 0.15 -0.04 2.03 2.39 3f3fD1 MET 148 HG2 -0.56 0.01 -0.01 -0.04 2.63 2.03 3f3fD1 MET 148 HG3 -0.23 -0.03 -0.27 -0.04 2.56 1.98 3f3fD1 MET 148 HE3 -0.19 -0.00 -0.03 -0.04 2.10 1.83 3f3fD1 GLU 149 H -0.01 0.42 -0.30 -0.55 8.60 8.16 3f3fD1 GLU 149 HA -0.03 -0.01 0.46 -0.75 4.29 3.95 3f3fD1 GLU 149 HB2 0.00 0.25 0.27 -0.04 2.09 2.57 3f3fD1 GLU 149 HB3 -0.00 -0.10 0.01 -0.04 1.99 1.86 3f3fD1 GLU 149 HG2 -0.00 -0.08 0.06 -0.04 2.34 2.28 3f3fD1 GLU 149 HG3 0.01 0.17 0.11 -0.04 2.34 2.60 3f3fD1 ALA 150 H -0.02 0.52 -0.14 -0.55 8.40 8.22 3f3fD1 ALA 150 HA -0.01 -0.03 0.43 -0.75 4.34 3.98 3f3fD1 ALA 150 HB3 -0.02 0.05 0.12 -0.04 1.41 1.51 3f3fD1 ILE 151 H -0.04 0.72 -0.09 -0.55 8.25 8.29 3f3fD1 ILE 151 HA -0.05 -0.04 0.36 -0.75 4.18 3.70 3f3fD1 ILE 151 HB -0.07 0.17 0.14 -0.04 1.89 2.09 3f3fD1 ILE 151 HG12 -0.09 -0.09 0.00 -0.04 1.49 1.27 3f3fD1 ILE 151 HG13 -0.05 0.35 0.06 -0.04 1.21 1.53 3f3fD1 ILE 151 HG23 -0.02 -0.03 -0.17 -0.04 0.93 0.67 3f3fD1 ILE 151 HD13 -0.01 -0.02 -0.10 -0.04 0.88 0.71 3f3fD1 LEU 152 H -0.04 0.63 -0.13 -0.55 8.37 8.28 3f3fD1 LEU 152 HA -0.01 -0.03 0.34 -0.75 4.35 3.90 3f3fD1 LEU 152 HB2 -0.04 0.16 0.18 -0.04 1.64 1.90 3f3fD1 LEU 152 HB3 -0.03 -0.05 -0.05 -0.04 1.64 1.47 3f3fD1 LEU 152 HG -0.09 0.13 0.01 -0.04 1.64 1.64 3f3fD1 LEU 152 HD13 -0.05 -0.00 -0.05 -0.04 0.93 0.78 3f3fD1 LEU 152 HD23 -0.05 -0.03 -0.11 -0.04 0.89 0.65 3f3fD1 ASN 153 H -0.01 0.62 -0.25 -0.55 8.53 8.35 3f3fD1 ASN 153 HA 0.01 -0.02 0.42 -0.75 4.76 4.41 3f3fD1 ASN 153 HB2 -0.00 0.06 0.13 -0.04 2.88 3.03 3f3fD1 ASN 153 HB3 0.00 0.19 0.25 -0.04 2.79 3.19 3f3fD1 ASN 153 HD21 0.01 -0.06 -0.09 -0.04 7.03 6.86 3f3fD1 ASN 153 HD22 0.01 0.07 -0.03 -0.04 7.74 7.74 3f3fD1 GLU 154 H 0.03 0.74 0.03 -0.55 8.60 8.85 3f3fD1 GLU 154 HA 0.07 -0.05 0.36 -0.75 4.29 3.92 3f3fD1 GLU 154 HB2 0.06 0.19 0.15 -0.04 2.09 2.45 3f3fD1 GLU 154 HB3 0.19 -0.08 -0.02 -0.04 1.99 2.04 3f3fD1 GLU 154 HG2 -0.00 0.09 0.03 -0.04 2.34 2.41 3f3fD1 GLU 154 HG3 -0.06 -0.01 -0.19 -0.04 2.34 2.04 3f3fD1 LEU 155 H 0.12 0.55 -0.41 -0.55 8.37 8.08 3f3fD1 LEU 155 HA -0.09 -0.05 0.50 -0.75 4.35 3.95 3f3fD1 LEU 155 HB2 0.20 -0.02 0.03 -0.04 1.64 1.82 3f3fD1 LEU 155 HB3 0.04 0.21 0.11 -0.04 1.64 1.96 3f3fD1 LEU 155 HG -0.07 0.01 -0.18 -0.04 1.64 1.36 3f3fD1 LEU 155 HD13 -0.11 -0.04 0.03 -0.04 0.93 0.77 3f3fD1 LEU 155 HD23 0.01 0.00 -0.11 -0.04 0.89 0.76 3f3fD1 GLU 156 H 0.02 0.61 0.01 -0.55 8.60 8.68 3f3fD1 GLU 156 HA -0.04 0.02 0.46 -0.75 4.29 3.98 3f3fD1 GLU 156 HB2 0.00 0.08 0.21 -0.04 2.09 2.35 3f3fD1 GLU 156 HB3 -0.01 -0.06 0.04 -0.04 1.99 1.91 3f3fD1 GLU 156 HG2 -0.03 -0.05 0.02 -0.04 2.34 2.23 3f3fD1 GLU 156 HG3 -0.02 0.30 0.12 -0.04 2.34 2.70 3f3fD1 VAL 157 H 0.04 0.66 -0.05 -0.55 8.24 8.34 3f3fD1 VAL 157 HA 0.04 0.01 0.33 -0.75 4.13 3.76 3f3fD1 VAL 157 HB 0.08 0.14 0.11 -0.04 2.12 2.41 3f3fD1 VAL 157 HG13 0.05 -0.03 -0.08 -0.04 0.97 0.88 3f3fD1 VAL 157 HG23 0.03 0.11 -0.02 -0.04 0.95 1.04 3f3fD1 PHE 158 H 0.14 0.57 -0.20 -0.55 8.34 8.30 3f3fD1 PHE 158 HA -0.03 -0.05 0.36 -0.75 4.62 4.14 3f3fD1 PHE 158 HB2 -0.27 0.10 0.16 -0.04 3.15 3.10 3f3fD1 PHE 158 HB3 -0.41 0.16 0.19 -0.04 3.06 2.96 3f3fD1 PHE 158 HD2 -0.70 0.00 -0.04 -0.04 7.28 6.50 3f3fD1 PHE 158 HE2 0.15 -0.09 -0.17 -0.04 7.38 7.23 3f3fD1 PHE 158 HZ 0.34 -0.05 -0.09 -0.04 7.32 7.48 3f3fD1 ILE 159 H -0.08 0.74 -0.13 -0.55 8.25 8.23 3f3fD1 ILE 159 HA -0.26 -0.08 0.35 -0.75 4.18 3.44 3f3fD1 ILE 159 HB -0.07 0.17 0.16 -0.04 1.89 2.11 3f3fD1 ILE 159 HG12 -0.31 -0.15 -0.02 -0.04 1.49 0.97 3f3fD1 ILE 159 HG13 -0.19 0.48 0.16 -0.04 1.21 1.61 3f3fD1 ILE 159 HG23 -0.07 -0.03 -0.03 -0.04 0.93 0.77 3f3fD1 ILE 159 HD13 -0.19 0.00 -0.12 -0.04 0.88 0.53 3f3fD1 GLY 160 H 0.02 0.54 -0.39 -0.55 8.43 8.05 3f3fD1 GLY 160 HA2 0.04 0.00 0.47 -0.51 4.01 4.02 3f3fD1 GLY 160 HA3 0.03 0.07 0.37 -0.51 4.01 3.97 3f3fD1 ARG 161 H 0.07 0.70 0.15 -0.55 8.46 8.83 3f3fD1 ARG 161 HA 0.04 -0.01 0.39 -0.75 4.34 4.00 3f3fD1 ARG 161 HB2 0.17 0.08 0.11 -0.04 1.90 2.23 3f3fD1 ARG 161 HB3 0.10 -0.11 0.12 -0.04 1.80 1.86 3f3fD1 ARG 161 HG2 0.06 -0.03 0.06 -0.04 1.67 1.71 3f3fD1 ARG 161 HG3 0.07 0.17 0.12 -0.04 1.67 1.99 3f3fD1 ARG 161 HD2 0.13 0.02 -0.06 -0.04 3.22 3.26 3f3fD1 ARG 161 HD3 0.08 -0.08 0.01 -0.04 3.22 3.18 3f3fD1 VAL 162 H 0.01 0.41 -0.72 -0.55 8.24 7.39 3f3fD1 VAL 162 HA 0.03 -0.03 0.63 -0.75 4.13 4.00 3f3fD1 VAL 162 HB -0.03 0.22 0.12 -0.04 2.12 2.39 3f3fD1 VAL 162 HG13 0.00 -0.02 -0.11 -0.04 0.97 0.80 3f3fD1 VAL 162 HG23 -0.30 0.08 -0.08 -0.04 0.95 0.60 3f3fD1 LYS 163 H -0.01 0.56 0.13 -0.55 8.42 8.55 3f3fD1 LYS 163 HA -0.37 0.52 0.70 -0.75 4.32 4.41 3f3fD1 LYS 163 HB2 -0.15 0.04 0.22 -0.04 1.87 1.95 3f3fD1 LYS 163 HB3 -0.07 0.08 0.23 -0.04 1.79 1.99 3f3fD1 LYS 163 HG2 -0.18 -0.03 -0.10 -0.04 1.46 1.11 3f3fD1 LYS 163 HG3 -0.51 -0.03 0.04 -0.04 1.46 0.91 3f3fD1 LYS 163 HD2 -0.03 0.01 0.01 -0.04 1.69 1.64 3f3fD1 LYS 163 HD3 -0.04 0.00 0.00 -0.04 1.68 1.60 3f3fD1 LYS 163 HE2 -0.09 -0.01 -0.03 -0.04 2.99 2.82 3f3fD1 LYS 163 HE3 -0.17 -0.04 -0.02 -0.04 2.99 2.72 3f3fD1 ASP 164 H -0.04 0.36 -0.14 -0.55 8.40 8.03 3f3fD1 ASP 164 HA -0.05 0.10 0.50 -0.75 4.63 4.42 3f3fD1 ASP 164 HB2 -0.00 0.00 0.09 -0.04 2.71 2.76 3f3fD1 ASP 164 HB3 -0.01 -0.01 -0.05 -0.04 2.70 2.59 3f3fD1 GLN 165 H -0.01 0.33 -0.13 -0.55 8.47 8.12 3f3fD1 GLN 165 HA 0.00 0.01 0.37 -0.75 4.36 3.99 3f3fD1 GLN 165 HB2 0.03 0.19 0.26 -0.04 2.15 2.59 3f3fD1 GLN 165 HB3 0.02 0.00 0.20 -0.04 2.02 2.20 3f3fD1 GLN 165 HG2 0.05 -0.15 0.03 -0.04 2.40 2.30 3f3fD1 GLN 165 HG3 0.02 0.03 -0.14 -0.04 2.39 2.26 3f3fD1 GLN 165 HE21 0.02 0.01 0.06 -0.04 6.97 7.02 3f3fD1 GLN 165 HE22 0.03 -0.04 0.05 -0.04 7.69 7.68 3f3fD1 ASP 166 H -0.05 0.05 -0.18 -0.55 8.40 7.68 3f3fD1 ASP 166 HA -0.03 0.17 0.70 -0.75 4.63 4.72 3f3fD1 ASP 166 HB2 -0.01 -0.02 -0.15 -0.04 2.71 2.49 3f3fD1 ASP 166 HB3 -0.02 -0.03 -0.10 -0.04 2.70 2.50 3f3fD1 GLY 167 H -0.10 -0.01 -0.10 -0.55 8.43 7.67 3f3fD1 GLY 167 HA2 -0.18 0.54 0.55 -0.51 4.01 4.41 3f3fD1 GLY 167 HA3 -0.13 0.07 0.96 -0.51 4.01 4.41 3f3fD1 ARG 168 H -0.14 0.27 0.09 -0.55 8.46 8.12 3f3fD1 ARG 168 HA -0.32 0.11 1.00 -0.75 4.34 4.38 3f3fD1 ARG 168 HB2 -0.11 0.01 0.16 -0.04 1.90 1.93 3f3fD1 ARG 168 HB3 -0.02 -0.02 0.03 -0.04 1.80 1.74 3f3fD1 ARG 168 HG2 -1.10 0.06 -0.09 -0.04 1.67 0.50 3f3fD1 ARG 168 HG3 -0.39 -0.03 -0.28 -0.04 1.67 0.92 3f3fD1 ARG 168 HD2 -0.08 -0.01 0.00 -0.04 3.22 3.09 3f3fD1 ARG 168 HD3 0.02 -0.02 -0.02 -0.04 3.22 3.16 3f3fD1 VAL 169 H 0.06 0.10 0.12 -0.55 8.24 7.98 3f3fD1 VAL 169 HA 0.02 0.30 0.85 -0.75 4.13 4.55 3f3fD1 VAL 169 HB 0.04 -0.13 0.04 -0.04 2.12 2.03 3f3fD1 VAL 169 HG13 0.02 -0.01 0.15 -0.04 0.97 1.10 3f3fD1 VAL 169 HG23 -0.00 0.05 -0.18 -0.04 0.95 0.78 3f3fD1 ASN 170 H 0.05 0.25 0.17 -0.55 8.53 8.46 3f3fD1 ASN 170 HA 0.11 0.09 0.42 -0.75 4.76 4.64 3f3fD1 ASN 170 HB2 0.04 0.04 0.20 -0.04 2.88 3.12 3f3fD1 ASN 170 HB3 0.05 0.03 0.05 -0.04 2.79 2.89 3f3fD1 ASN 170 HD21 0.04 0.05 0.05 -0.04 7.03 7.13 3f3fD1 ASN 170 HD22 0.03 0.00 0.07 -0.04 7.74 7.80 3f3fD1 ARG 171 H 0.06 0.04 -0.35 -0.55 8.46 7.67 3f3fD1 ARG 171 HA 0.03 0.16 0.42 -0.75 4.34 4.19 3f3fD1 ARG 171 HB2 0.02 0.03 0.05 -0.04 1.90 1.96 3f3fD1 ARG 171 HB3 0.04 -0.04 -0.00 -0.04 1.80 1.76 3f3fD1 ARG 171 HG2 0.01 -0.03 -0.06 -0.04 1.67 1.55 3f3fD1 ARG 171 HG3 -0.05 0.01 -0.21 -0.04 1.67 1.38 3f3fD1 ARG 171 HD2 -0.01 0.04 0.07 -0.04 3.22 3.28 3f3fD1 ARG 171 HD3 -0.00 0.03 -0.04 -0.04 3.22 3.17 3f3fD1 PHE 172 H 0.19 0.19 -0.17 -0.55 8.34 8.00 3f3fD1 PHE 172 HA -0.11 0.08 0.46 -0.75 4.62 4.29 3f3fD1 PHE 172 HB2 -0.05 0.00 0.16 -0.04 3.15 3.23 3f3fD1 PHE 172 HB3 0.00 0.09 0.22 -0.04 3.06 3.33 3f3fD1 PHE 172 HD2 -0.04 -0.03 -0.01 -0.04 7.28 7.15 3f3fD1 PHE 172 HE2 -0.04 0.04 -0.01 -0.04 7.38 7.33 3f3fD1 PHE 172 HZ -0.04 0.02 -0.02 -0.04 7.32 7.24 3f3fD1 TYR 173 H 0.27 0.33 -0.08 -0.55 8.29 8.26 3f3fD1 TYR 173 HA -0.18 0.06 0.44 -0.75 4.56 4.12 3f3fD1 TYR 173 HB2 0.06 0.01 0.09 -0.04 3.06 3.18 3f3fD1 TYR 173 HB3 0.02 0.14 0.18 -0.04 2.98 3.28 3f3fD1 TYR 173 HD2 0.01 0.03 0.04 -0.04 7.15 7.19 3f3fD1 TYR 173 HE2 0.06 0.03 0.02 -0.04 6.85 6.93 3f3fD1 GLU 174 H 0.02 0.45 -0.10 -0.55 8.60 8.43 3f3fD1 GLU 174 HA -0.28 -0.03 0.38 -0.75 4.29 3.61 3f3fD1 GLU 174 HB2 -0.04 0.10 0.07 -0.04 2.09 2.18 3f3fD1 GLU 174 HB3 -0.05 0.00 0.12 -0.04 1.99 2.02 3f3fD1 GLU 174 HG2 0.03 -0.09 0.09 -0.04 2.34 2.34 3f3fD1 GLU 174 HG3 0.07 0.43 0.22 -0.04 2.34 3.02 3f3fD1 LEU 175 H -0.17 0.43 -0.29 -0.55 8.37 7.79 3f3fD1 LEU 175 HA -0.12 0.02 0.53 -0.75 4.35 4.02 3f3fD1 LEU 175 HB2 -0.29 0.12 0.18 -0.04 1.64 1.60 3f3fD1 LEU 175 HB3 -0.31 -0.03 0.03 -0.04 1.64 1.29 3f3fD1 LEU 175 HG -0.13 0.13 0.05 -0.04 1.64 1.65 3f3fD1 LEU 175 HD13 -0.63 -0.04 -0.09 -0.04 0.93 0.13 3f3fD1 LEU 175 HD23 0.00 -0.02 -0.03 -0.04 0.89 0.80 3f3fD1 GLU 176 H -0.38 0.51 -0.11 -0.55 8.60 8.08 3f3fD1 GLU 176 HA -0.29 0.06 0.50 -0.75 4.29 3.81 3f3fD1 GLU 176 HB2 -0.37 0.09 0.23 -0.04 2.09 1.99 3f3fD1 GLU 176 HB3 -0.32 0.05 0.05 -0.04 1.99 1.73 3f3fD1 GLU 176 HG2 -0.56 -0.04 0.04 -0.04 2.34 1.74 3f3fD1 GLU 176 HG3 -1.15 0.19 0.06 -0.04 2.34 1.40 3f3fD1 GLU 177 H -0.32 0.59 0.02 -0.55 8.60 8.36 3f3fD1 GLU 177 HA -0.23 0.02 0.43 -0.75 4.29 3.75 3f3fD1 GLU 177 HB2 -0.21 0.17 0.17 -0.04 2.09 2.18 3f3fD1 GLU 177 HB3 0.00 -0.09 -0.02 -0.04 1.99 1.84 3f3fD1 GLU 177 HG2 -0.06 -0.03 0.09 -0.04 2.34 2.30 3f3fD1 GLU 177 HG3 -0.72 0.24 0.06 -0.04 2.34 1.87 3f3fD1 SER 178 H -0.12 0.53 -0.31 -0.55 8.46 8.01 3f3fD1 SER 178 HA -0.01 -0.03 0.32 -0.75 4.49 4.01 3f3fD1 SER 178 HB2 -0.06 0.12 0.18 -0.04 3.95 4.15 3f3fD1 SER 178 HB3 -0.00 -0.05 -0.06 -0.04 3.93 3.78 3f3fD1 LEU 179 H -0.13 0.39 -0.38 -0.55 8.37 7.71 3f3fD1 LEU 179 HA -0.06 -0.00 0.47 -0.75 4.35 4.01 3f3fD1 LEU 179 HB2 -0.11 0.02 0.09 -0.04 1.64 1.60 3f3fD1 LEU 179 HB3 -0.16 0.15 0.20 -0.04 1.64 1.79 3f3fD1 LEU 179 HG -0.09 -0.01 -0.24 -0.04 1.64 1.27 3f3fD1 LEU 179 HD13 -0.05 -0.03 0.02 -0.04 0.93 0.84 3f3fD1 LEU 179 HD23 -0.09 0.00 -0.05 -0.04 0.89 0.71 3f3fD1 THR 180 H -0.18 0.75 0.03 -0.55 8.28 8.33 3f3fD1 THR 180 HA -0.08 0.05 0.36 -0.75 4.39 3.96 3f3fD1 THR 180 HB -0.38 0.05 0.21 -0.04 4.32 4.15 3f3fD1 THR 180 HG23 -0.79 -0.02 -0.12 -0.04 1.22 0.26 3f3fD1 VAL 181 H 0.01 0.60 -0.13 -0.55 8.24 8.17 3f3fD1 VAL 181 HA 0.11 -0.02 0.30 -0.75 4.13 3.77 3f3fD1 VAL 181 HB 0.04 0.14 0.03 -0.04 2.12 2.29 3f3fD1 VAL 181 HG13 0.04 -0.02 -0.15 -0.04 0.97 0.79 3f3fD1 VAL 181 HG23 0.20 0.04 0.03 -0.04 0.95 1.18 3f3fD1 LEU 182 H -0.03 0.34 -0.51 -0.55 8.37 7.62 3f3fD1 LEU 182 HA -0.07 0.00 0.49 -0.75 4.35 4.02 3f3fD1 LEU 182 HB2 -0.04 0.14 0.21 -0.04 1.64 1.90 3f3fD1 LEU 182 HB3 -0.07 -0.04 -0.04 -0.04 1.64 1.44 3f3fD1 LEU 182 HG -0.02 0.06 -0.03 -0.04 1.64 1.60 3f3fD1 LEU 182 HD13 -0.01 -0.02 -0.10 -0.04 0.93 0.76 3f3fD1 LEU 182 HD23 -0.09 -0.02 -0.04 -0.04 0.89 0.70 3f3fD1 ASN 183 H -0.04 0.73 0.03 -0.55 8.53 8.70 3f3fD1 ASN 183 HA -0.05 -0.00 0.41 -0.75 4.76 4.36 3f3fD1 ASN 183 HB2 0.16 0.13 0.21 -0.04 2.88 3.34 3f3fD1 ASN 183 HB3 0.12 -0.04 0.00 -0.04 2.79 2.83 3f3fD1 ASN 183 HD21 -0.05 -0.04 -0.16 -0.04 7.03 6.74 3f3fD1 ASN 183 HD22 0.00 0.00 -0.09 -0.04 7.74 7.61 3f3fD1 CYS 184 H -0.31 0.63 -0.10 -0.55 8.50 8.17 3f3fD1 CYS 184 HA -1.08 0.00 0.32 -0.75 4.58 3.06 3f3fD1 CYS 184 HB2 -1.46 0.01 0.04 -0.04 2.97 1.52 3f3fD1 CYS 184 HB3 -0.36 0.14 0.06 -0.04 2.97 2.77 3f3fD1 LEU 185 H -0.15 0.44 -0.33 -0.55 8.37 7.79 3f3fD1 LEU 185 HA 0.07 -0.00 0.34 -0.75 4.35 4.00 3f3fD1 LEU 185 HB2 -0.03 0.04 0.08 -0.04 1.64 1.69 3f3fD1 LEU 185 HB3 -0.08 0.13 0.13 -0.04 1.64 1.78 3f3fD1 LEU 185 HG 0.16 -0.03 -0.27 -0.04 1.64 1.46 3f3fD1 LEU 185 HD13 0.05 -0.01 -0.04 -0.04 0.93 0.90 3f3fD1 LEU 185 HD23 -0.07 -0.01 -0.09 -0.04 0.89 0.68 3f3fD1 ARG 186 H -0.08 0.62 -0.18 -0.55 8.46 8.27 3f3fD1 ARG 186 HA 0.16 -0.03 0.45 -0.75 4.34 4.17 3f3fD1 ARG 186 HB2 -0.13 -0.01 0.07 -0.04 1.90 1.79 3f3fD1 ARG 186 HB3 -0.05 0.14 0.18 -0.04 1.80 2.03 3f3fD1 ARG 186 HG2 0.02 -0.01 -0.28 -0.04 1.67 1.35 3f3fD1 ARG 186 HG3 0.10 -0.04 -0.11 -0.04 1.67 1.58 3f3fD1 ARG 186 HD2 -0.04 -0.02 -0.08 -0.04 3.22 3.04 3f3fD1 ARG 186 HD3 -0.03 -0.02 -0.04 -0.04 3.22 3.08 3f3fD1 THR 187 H -0.07 0.69 -0.07 -0.55 8.28 8.28 3f3fD1 THR 187 HA -0.03 -0.02 0.26 -0.75 4.39 3.84 3f3fD1 THR 187 HB -0.20 0.12 -0.00 -0.04 4.32 4.20 3f3fD1 THR 187 HG23 -0.31 -0.03 -0.10 -0.04 1.22 0.74 3f3fD1 MET 188 H 0.05 0.34 -0.55 -0.55 8.47 7.77 3f3fD1 MET 188 HA 0.04 0.12 0.83 -0.75 4.52 4.75 3f3fD1 MET 188 HB2 0.17 0.07 -0.04 -0.04 2.15 2.31 3f3fD1 MET 188 HB3 -0.25 -0.02 0.02 -0.04 2.03 1.74 3f3fD1 MET 188 HG2 -0.11 0.19 -0.06 -0.04 2.63 2.61 3f3fD1 MET 188 HG3 -0.04 -0.07 -0.12 -0.04 2.56 2.29 3f3fD1 MET 188 HE3 0.12 -0.01 0.03 -0.04 2.10 2.21 3f3fD1 TYR 189 H 0.29 0.31 -0.01 -0.55 8.29 8.33 3f3fD1 TYR 189 HA -0.05 0.11 0.94 -0.75 4.56 4.80 3f3fD1 TYR 189 HB2 0.05 0.09 0.01 -0.04 3.06 3.17 3f3fD1 TYR 189 HB3 -0.34 -0.03 0.09 -0.04 2.98 2.66 3f3fD1 TYR 189 HD2 -0.02 0.02 -0.06 -0.04 7.15 7.05 3f3fD1 TYR 189 HE2 -0.01 -0.00 -0.08 -0.04 6.85 6.71 3f3fD1 PHE 190 H 0.35 0.58 0.18 -0.55 8.34 8.91 3f3fD1 PHE 190 HA 0.03 0.21 1.02 -0.75 4.62 5.13 3f3fD1 PHE 190 HB2 0.02 -0.01 0.22 -0.04 3.15 3.34 3f3fD1 PHE 190 HB3 0.01 0.01 0.24 -0.04 3.06 3.29 3f3fD1 PHE 190 HD2 0.04 0.04 -0.07 -0.04 7.28 7.25 3f3fD1 PHE 190 HE2 -0.02 0.03 -0.12 -0.04 7.38 7.23 3f3fD1 PHE 190 HZ -0.04 -0.03 -0.18 -0.04 7.32 7.03 3f3fD1 ILE 191 H 0.06 -0.11 -0.28 -0.55 8.25 7.37 3f3fD1 ILE 191 HA 0.08 0.21 0.67 -0.75 4.18 4.38 3f3fD1 ILE 191 HB 0.16 -0.01 -0.04 -0.04 1.89 1.96 3f3fD1 ILE 191 HG12 0.08 0.04 -0.04 -0.04 1.49 1.53 3f3fD1 ILE 191 HG13 0.12 0.07 -0.72 -0.04 1.21 0.64 3f3fD1 ILE 191 HG23 0.12 -0.02 -0.24 -0.04 0.93 0.75 3f3fD1 ILE 191 HD13 0.04 -0.01 -0.18 -0.04 0.88 0.69 3f3fD1 LEU 192 H 0.05 0.15 -0.03 -0.55 8.37 7.99 3f3fD1 LEU 192 HA 0.00 0.21 0.53 -0.75 4.35 4.34 3f3fD1 LEU 192 HB2 -0.06 0.06 -0.10 -0.04 1.64 1.50 3f3fD1 LEU 192 HB3 -0.07 -0.03 -0.23 -0.04 1.64 1.27 3f3fD1 LEU 192 HG 0.13 0.01 -0.12 -0.04 1.64 1.62 3f3fD1 LEU 192 HD13 -0.39 -0.02 -0.24 -0.04 0.93 0.24 3f3fD1 LEU 192 HD23 -0.00 0.04 -0.29 -0.04 0.89 0.60 3f3fD1 ASP 193 H -0.03 -0.01 -0.27 -0.55 8.40 7.55 3f3fD1 ASP 193 HA -0.07 0.16 0.30 -0.75 4.63 4.26 3f3fD1 ASP 193 HB2 -0.02 0.08 -0.01 -0.04 2.71 2.71 3f3fD1 ASP 193 HB3 -0.03 0.03 0.14 -0.04 2.70 2.80 3f3fD1 GLY 194 H -0.08 0.07 -0.19 -0.55 8.43 7.69 3f3fD1 GLY 194 HA2 -0.06 0.02 0.32 -0.51 4.01 3.78 3f3fD1 GLY 194 HA3 -0.03 0.12 0.53 -0.51 4.01 4.11 3f3fD1 GLN 195 H -0.05 0.47 -0.56 -0.55 8.47 7.79 3f3fD1 GLN 195 HA -0.05 0.10 0.60 -0.75 4.36 4.26 3f3fD1 GLN 195 HB2 -0.05 0.04 0.08 -0.04 2.15 2.18 3f3fD1 GLN 195 HB3 -0.04 -0.20 0.21 -0.04 2.02 1.95 3f3fD1 GLN 195 HG2 -0.03 0.34 0.02 -0.04 2.40 2.69 3f3fD1 GLN 195 HG3 -0.02 -0.06 0.05 -0.04 2.39 2.32 3f3fD1 GLN 195 HE21 -0.01 -0.04 0.01 -0.04 6.97 6.89 3f3fD1 GLN 195 HE22 -0.01 -0.02 0.03 -0.04 7.69 7.65 3f3fD1 ASP 196 H -0.07 0.09 0.19 -0.55 8.40 8.06 3f3fD1 ASP 196 HA -0.15 0.23 0.89 -0.75 4.63 4.85 3f3fD1 ASP 196 HB2 -0.07 0.10 0.12 -0.04 2.71 2.82 3f3fD1 ASP 196 HB3 -0.08 -0.10 0.10 -0.04 2.70 2.58 3f3fD1 VAL 197 H -0.25 0.12 0.21 -0.55 8.24 7.76 3f3fD1 VAL 197 HA -0.33 0.10 0.23 -0.75 4.13 3.38 3f3fD1 VAL 197 HB -0.21 0.32 0.17 -0.04 2.12 2.36 3f3fD1 VAL 197 HG13 -0.14 -0.00 -0.04 -0.04 0.97 0.75 3f3fD1 VAL 197 HG23 -0.82 -0.04 -0.03 -0.04 0.95 0.02 3f3fD1 GLU 198 H -0.09 0.04 -0.35 -0.55 8.60 7.65 3f3fD1 GLU 198 HA -0.05 0.04 0.48 -0.75 4.29 4.01 3f3fD1 GLU 198 HB2 -0.04 -0.03 0.09 -0.04 2.09 2.07 3f3fD1 GLU 198 HB3 -0.02 0.05 -0.01 -0.04 1.99 1.96 3f3fD1 GLU 198 HG2 -0.02 -0.09 0.10 -0.04 2.34 2.30 3f3fD1 GLU 198 HG3 -0.02 0.07 0.04 -0.04 2.34 2.39 3f3fD1 GLU 199 H -0.06 0.40 -0.19 -0.55 8.60 8.20 3f3fD1 GLU 199 HA -0.02 0.00 0.36 -0.75 4.29 3.88 3f3fD1 GLU 199 HB2 -0.04 -0.14 0.16 -0.04 2.09 2.03 3f3fD1 GLU 199 HB3 -0.04 0.11 0.01 -0.04 1.99 2.03 3f3fD1 GLU 199 HG2 -0.02 0.11 0.01 -0.04 2.34 2.39 3f3fD1 GLU 199 HG3 -0.01 0.01 -0.02 -0.04 2.34 2.27 3f3fD1 ASN 200 H -0.03 0.30 -0.66 -0.55 8.53 7.59 3f3fD1 ASN 200 HA 0.01 0.05 0.46 -0.75 4.76 4.52 3f3fD1 ASN 200 HB2 0.01 0.27 -0.20 -0.04 2.88 2.92 3f3fD1 ASN 200 HB3 0.04 -0.03 -0.08 -0.04 2.79 2.67 3f3fD1 ASN 200 HD21 0.03 -0.02 0.04 -0.04 7.03 7.04 3f3fD1 ASN 200 HD22 0.04 0.15 -0.01 -0.04 7.74 7.88 3f3fD1 ARG 201 H -0.00 0.20 0.09 -0.55 8.46 8.20 3f3fD1 ARG 201 HA 0.03 0.07 0.34 -0.75 4.34 4.03 3f3fD1 ARG 201 HB2 -0.03 -0.02 0.00 -0.04 1.90 1.82 3f3fD1 ARG 201 HB3 -0.01 -0.02 -0.27 -0.04 1.80 1.46 3f3fD1 ARG 201 HG2 -0.03 0.05 -0.26 -0.04 1.67 1.40 3f3fD1 ARG 201 HG3 -0.08 0.03 -0.07 -0.04 1.67 1.51 3f3fD1 ARG 201 HD2 -0.08 -0.11 -0.32 -0.04 3.22 2.66 3f3fD1 ARG 201 HD3 -0.06 -0.22 -0.66 -0.04 3.22 2.24 3f3fD1 SER 202 H 0.02 0.05 -0.14 -0.55 8.46 7.85 3f3fD1 SER 202 HA 0.02 0.52 0.55 -0.75 4.49 4.82 3f3fD1 SER 202 HB2 0.02 0.01 0.06 -0.04 3.95 3.99 3f3fD1 SER 202 HB3 0.01 -0.04 0.29 -0.04 3.93 4.15 3f3fD1 GLU 203 H 0.04 0.09 -0.05 -0.55 8.60 8.14 3f3fD1 GLU 203 HA 0.03 0.04 0.39 -0.75 4.29 4.00 3f3fD1 GLU 203 HB2 0.06 0.02 0.12 -0.04 2.09 2.24 3f3fD1 GLU 203 HB3 0.06 0.04 -0.07 -0.04 1.99 1.99 3f3fD1 GLU 203 HG2 0.03 -0.05 0.05 -0.04 2.34 2.33 3f3fD1 GLU 203 HG3 0.04 0.06 0.03 -0.04 2.34 2.42 3f3fD1 PHE 204 H 0.19 0.42 -0.17 -0.55 8.34 8.22 3f3fD1 PHE 204 HA 0.02 0.03 0.36 -0.75 4.62 4.28 3f3fD1 PHE 204 HB2 -0.01 -0.00 0.03 -0.04 3.15 3.13 3f3fD1 PHE 204 HB3 -0.02 0.06 0.12 -0.04 3.06 3.18 3f3fD1 PHE 204 HD2 -0.01 0.03 -0.07 -0.04 7.28 7.19 3f3fD1 PHE 204 HE2 0.02 0.10 -0.06 -0.04 7.38 7.40 3f3fD1 PHE 204 HZ 0.10 -0.01 -0.08 -0.04 7.32 7.28 3f3fD1 ILE 205 H 0.19 0.55 0.03 -0.55 8.25 8.47 3f3fD1 ILE 205 HA -0.08 -0.03 0.36 -0.75 4.18 3.67 3f3fD1 ILE 205 HB 0.03 0.13 0.12 -0.04 1.89 2.12 3f3fD1 ILE 205 HG12 0.17 -0.07 0.03 -0.04 1.49 1.59 3f3fD1 ILE 205 HG13 0.15 0.18 0.17 -0.04 1.21 1.67 3f3fD1 ILE 205 HG23 -0.00 0.00 -0.01 -0.04 0.93 0.88 3f3fD1 ILE 205 HD13 -0.02 -0.02 -0.00 -0.04 0.88 0.80 3f3fD1 GLU 206 H -0.01 0.42 -0.47 -0.55 8.60 7.99 3f3fD1 GLU 206 HA -0.03 0.02 0.43 -0.75 4.29 3.96 3f3fD1 GLU 206 HB2 -0.00 0.10 0.12 -0.04 2.09 2.26 3f3fD1 GLU 206 HB3 -0.01 0.13 0.19 -0.04 1.99 2.26 3f3fD1 GLU 206 HG2 -0.02 -0.03 -0.17 -0.04 2.34 2.08 3f3fD1 GLU 206 HG3 -0.01 -0.03 0.02 -0.04 2.34 2.27 3f3fD1 SER 207 H -0.08 0.62 0.06 -0.55 8.46 8.51 3f3fD1 SER 207 HA -0.03 -0.01 0.42 -0.75 4.49 4.12 3f3fD1 SER 207 HB2 -0.04 0.04 0.11 -0.04 3.95 4.01 3f3fD1 SER 207 HB3 -0.17 0.11 0.17 -0.04 3.93 3.99 3f3fD1 LEU 208 H -0.27 0.67 -0.09 -0.55 8.37 8.14 3f3fD1 LEU 208 HA 0.12 -0.02 0.38 -0.75 4.35 4.08 3f3fD1 LEU 208 HB2 -0.48 -0.02 0.01 -0.04 1.64 1.11 3f3fD1 LEU 208 HB3 -0.23 0.08 0.12 -0.04 1.64 1.57 3f3fD1 LEU 208 HG 0.03 0.07 -0.26 -0.04 1.64 1.44 3f3fD1 LEU 208 HD13 0.43 -0.04 -0.05 -0.04 0.93 1.23 3f3fD1 LEU 208 HD23 0.09 0.01 -0.06 -0.04 0.89 0.89 3f3fD1 LEU 209 H -0.06 0.70 -0.06 -0.55 8.37 8.40 3f3fD1 LEU 209 HA -0.06 0.02 0.33 -0.75 4.35 3.89 3f3fD1 LEU 209 HB2 -0.05 0.14 0.18 -0.04 1.64 1.87 3f3fD1 LEU 209 HB3 -0.06 -0.05 0.01 -0.04 1.64 1.49 3f3fD1 LEU 209 HG -0.08 -0.02 0.08 -0.04 1.64 1.57 3f3fD1 LEU 209 HD13 -0.09 -0.01 -0.02 -0.04 0.93 0.76 3f3fD1 LEU 209 HD23 -0.11 -0.02 -0.06 -0.04 0.89 0.66 3f3fD1 ASN 210 H -0.02 0.38 -0.50 -0.55 8.53 7.85 3f3fD1 ASN 210 HA -0.05 0.04 0.45 -0.75 4.76 4.45 3f3fD1 ASN 210 HB2 -0.02 -0.00 0.06 -0.04 2.88 2.88 3f3fD1 ASN 210 HB3 -0.00 0.09 0.19 -0.04 2.79 3.03 3f3fD1 ASN 210 HD21 -0.01 -0.07 -0.13 -0.04 7.03 6.77 3f3fD1 ASN 210 HD22 0.02 0.05 -0.06 -0.04 7.74 7.71 3f3fD1 TRP 211 H 0.15 0.76 0.01 -0.55 7.97 8.34 3f3fD1 TRP 211 HA -0.16 -0.05 0.30 -0.75 4.62 3.95 3f3fD1 TRP 211 HB2 -0.10 -0.04 -0.07 -0.04 3.23 2.98 3f3fD1 TRP 211 HB3 -0.10 0.17 0.18 -0.04 3.23 3.44 3f3fD1 TRP 211 HD1 -0.23 0.01 0.06 -0.04 7.22 7.02 3f3fD1 TRP 211 HE1 -0.16 -0.07 -0.13 -0.04 10.20 9.80 3f3fD1 TRP 211 HE3 0.01 0.09 -0.02 -0.04 7.59 7.64 3f3fD1 TRP 211 HZ2 0.25 -0.07 -0.09 -0.04 7.44 7.49 3f3fD1 TRP 211 HZ3 0.24 0.01 -0.08 -0.04 7.13 7.26 3f3fD1 TRP 211 HH2 0.06 -0.05 -0.09 -0.04 7.19 7.07 3f3fD1 ILE 212 H -0.17 0.66 -0.18 -0.55 8.25 8.02 3f3fD1 ILE 212 HA -1.07 -0.09 0.37 -0.75 4.18 2.63 3f3fD1 ILE 212 HB -0.21 0.18 0.07 -0.04 1.89 1.89 3f3fD1 ILE 212 HG12 -0.19 0.17 0.04 -0.04 1.49 1.47 3f3fD1 ILE 212 HG13 -0.13 0.02 -0.03 -0.04 1.21 1.03 3f3fD1 ILE 212 HG23 -0.20 -0.03 -0.13 -0.04 0.93 0.53 3f3fD1 ILE 212 HD13 -0.93 -0.04 -0.05 -0.04 0.88 -0.19 3f3fD1 ASN 213 H -0.19 0.45 -0.32 -0.55 8.53 7.93 3f3fD1 ASN 213 HA -0.17 0.13 0.77 -0.75 4.76 4.74 3f3fD1 ASN 213 HB2 -0.10 0.11 0.21 -0.04 2.88 3.06 3f3fD1 ASN 213 HB3 -0.09 -0.09 0.22 -0.04 2.79 2.79 3f3fD1 ASN 213 HD21 -0.08 0.30 0.13 -0.04 7.03 7.34 3f3fD1 ASN 213 HD22 -0.08 0.00 0.08 -0.04 7.74 7.71 3f3fD1 ARG 214 H -0.33 -0.13 -0.42 -0.55 8.46 7.02 3f3fD1 ARG 214 HA -0.16 0.07 0.52 -0.75 4.34 4.01 3f3fD1 ARG 214 HB2 -0.18 0.08 -0.10 -0.04 1.90 1.66 3f3fD1 ARG 214 HB3 -0.16 -0.13 0.05 -0.04 1.80 1.51 3f3fD1 ARG 214 HG2 -0.10 0.05 0.03 -0.04 1.67 1.61 3f3fD1 ARG 214 HG3 -0.11 0.25 -0.41 -0.04 1.67 1.36 3f3fD1 ARG 214 HD2 -0.06 -0.04 -0.09 -0.04 3.22 3.00 3f3fD1 ARG 214 HD3 -0.07 -0.04 -0.14 -0.04 3.22 2.92 3f3fD1 SER 215 H -0.49 0.06 0.07 -0.55 8.46 7.55 3f3fD1 SER 215 HA -0.94 0.01 0.54 -0.75 4.49 3.34 3f3fD1 SER 215 HB2 -2.05 -0.16 0.02 -0.04 3.95 1.72 3f3fD1 SER 215 HB3 -1.28 0.13 0.13 -0.04 3.93 2.88 3f3fD1 ASP 216 H -0.26 0.30 0.10 -0.55 8.40 7.99 3f3fD1 ASP 216 HA 0.00 0.15 0.76 -0.75 4.63 4.78 3f3fD1 ASP 216 HB2 0.11 -0.15 0.11 -0.04 2.71 2.75 3f3fD1 ASP 216 HB3 0.24 -0.02 -0.07 -0.04 2.70 2.81 3f3fD1 GLY 217 H 0.02 0.04 0.09 -0.55 8.43 8.04 3f3fD1 GLY 217 HA2 -0.03 0.23 0.45 -0.51 4.01 4.16 3f3fD1 GLY 217 HA3 0.00 -0.06 0.26 -0.51 4.01 3.70 3f3fD1 GLU 218 H 0.01 -0.03 -0.04 -0.55 8.60 7.99 3f3fD1 GLU 218 HA 0.02 -0.26 0.40 -0.75 4.29 3.69 3f3fD1 GLU 218 HB2 -0.00 0.04 0.02 -0.04 2.09 2.11 3f3fD1 GLU 218 HB3 -0.01 0.05 0.05 -0.04 1.99 2.04 3f3fD1 GLU 218 HG2 -0.02 -0.10 0.05 -0.04 2.34 2.23 3f3fD1 GLU 218 HG3 -0.00 -0.06 0.07 -0.04 2.34 2.31 3f3fD1 PRO 219 HA 0.07 -0.10 0.38 -0.51 4.44 4.28 3f3fD1 PRO 219 HB2 0.06 0.01 -0.04 -0.04 2.28 2.26 3f3fD1 PRO 219 HB3 0.07 0.02 0.03 -0.04 2.02 2.10 3f3fD1 PRO 219 HG2 -0.01 0.01 0.14 -0.04 2.03 2.12 3f3fD1 PRO 219 HG3 -0.02 0.06 0.03 -0.04 2.03 2.06 3f3fD1 PRO 219 HD2 -0.03 0.19 0.26 -0.04 3.68 4.06 3f3fD1 PRO 219 HD3 -0.02 0.07 0.06 -0.04 3.65 3.72 3f3fD1 ASP 220 H 0.06 0.03 0.07 -0.55 8.40 8.01 3f3fD1 ASP 220 HA 0.01 0.27 0.51 -0.75 4.63 4.67 3f3fD1 ASP 220 HB2 0.02 -0.03 0.03 -0.04 2.71 2.70 3f3fD1 ASP 220 HB3 0.02 0.09 -0.06 -0.04 2.70 2.71 3f3fD1 GLU 221 H -0.00 0.29 0.19 -0.55 8.60 8.53 3f3fD1 GLU 221 HA -0.03 0.07 0.38 -0.75 4.29 3.96 3f3fD1 GLU 221 HB2 -0.05 0.01 0.11 -0.04 2.09 2.13 3f3fD1 GLU 221 HB3 -0.04 0.11 0.15 -0.04 1.99 2.16 3f3fD1 GLU 221 HG2 -0.01 -0.01 0.15 -0.04 2.34 2.43 3f3fD1 GLU 221 HG3 -0.01 -0.01 -0.05 -0.04 2.34 2.22 3f3fD1 GLU 222 H 0.03 0.04 -0.70 -0.55 8.60 7.43 3f3fD1 GLU 222 HA 0.03 0.12 0.46 -0.75 4.29 4.14 3f3fD1 GLU 222 HB2 0.02 0.01 0.03 -0.04 2.09 2.11 3f3fD1 GLU 222 HB3 0.05 -0.01 -0.04 -0.04 1.99 1.95 3f3fD1 GLU 222 HG2 0.06 0.02 -0.01 -0.04 2.34 2.37 3f3fD1 GLU 222 HG3 0.03 0.02 0.08 -0.04 2.34 2.43 3f3fD1 TYR 223 H 0.13 0.80 -0.18 -0.55 8.29 8.48 3f3fD1 TYR 223 HA 0.03 0.18 0.82 -0.75 4.56 4.83 3f3fD1 TYR 223 HB2 0.01 -0.05 -0.01 -0.04 3.06 2.97 3f3fD1 TYR 223 HB3 -0.00 0.10 0.03 -0.04 2.98 3.06 3f3fD1 TYR 223 HD2 0.02 -0.00 -0.00 -0.04 7.15 7.12 3f3fD1 TYR 223 HE2 0.04 0.02 -0.05 -0.04 6.85 6.82 3f3fD1 ILE 224 H -0.01 0.11 -0.14 -0.55 8.25 7.67 3f3fD1 ILE 224 HA -0.16 0.12 0.39 -0.75 4.18 3.77 3f3fD1 ILE 224 HB -0.13 0.08 0.20 -0.04 1.89 2.00 3f3fD1 ILE 224 HG12 -0.10 0.06 -0.05 -0.04 1.49 1.36 3f3fD1 ILE 224 HG13 -0.05 -0.04 -0.14 -0.04 1.21 0.93 3f3fD1 ILE 224 HG23 -0.38 0.01 -0.11 -0.04 0.93 0.41 3f3fD1 ILE 224 HD13 -0.10 0.02 -0.00 -0.04 0.88 0.75 3f3fD1 GLU 225 H -0.05 0.37 -0.09 -0.55 8.60 8.28 3f3fD1 GLU 225 HA 0.05 0.04 0.38 -0.75 4.29 4.00 3f3fD1 GLU 225 HB2 -0.01 0.09 0.05 -0.04 2.09 2.17 3f3fD1 GLU 225 HB3 0.02 0.03 -0.07 -0.04 1.99 1.93 3f3fD1 GLU 225 HG2 -0.03 0.02 -0.00 -0.04 2.34 2.29 3f3fD1 GLU 225 HG3 -0.01 -0.02 0.01 -0.04 2.34 2.27 3f3fD1 GLN 226 H 0.01 0.02 -0.85 -0.55 8.47 7.10 3f3fD1 GLN 226 HA 0.07 0.06 0.33 -0.75 4.36 4.06 3f3fD1 GLN 226 HB2 0.08 0.11 0.16 -0.04 2.15 2.46 3f3fD1 GLN 226 HB3 0.21 -0.02 -0.05 -0.04 2.02 2.12 3f3fD1 GLN 226 HG2 0.14 0.24 0.19 -0.04 2.40 2.93 3f3fD1 GLN 226 HG3 0.33 -0.09 0.10 -0.04 2.39 2.69 3f3fD1 GLN 226 HE21 0.10 -0.02 0.02 -0.04 6.97 7.02 3f3fD1 GLN 226 HE22 0.15 -0.03 0.01 -0.04 7.69 7.78 3f3fD1 VAL 227 H -0.03 0.37 -0.31 -0.55 8.24 7.72 3f3fD1 VAL 227 HA -0.01 0.14 0.77 -0.75 4.13 4.28 3f3fD1 VAL 227 HB -0.00 0.09 -0.01 -0.04 2.12 2.16 3f3fD1 VAL 227 HG13 0.02 -0.05 -0.01 -0.04 0.97 0.89 3f3fD1 VAL 227 HG23 -0.11 0.02 -0.08 -0.04 0.95 0.74 3f3fD1 PHE 228 H 0.23 0.10 -0.27 -0.55 8.34 7.84 3f3fD1 PHE 228 HA -0.01 0.04 0.59 -0.75 4.62 4.48 3f3fD1 PHE 228 HB2 -0.04 -0.01 0.15 -0.04 3.15 3.22 3f3fD1 PHE 228 HB3 -0.02 -0.04 -0.08 -0.04 3.06 2.89 3f3fD1 PHE 228 HD2 -0.03 0.10 -0.02 -0.04 7.28 7.30 3f3fD1 PHE 228 HE2 -0.01 0.02 -0.05 -0.04 7.38 7.29 3f3fD1 PHE 228 HZ 0.09 0.09 0.03 -0.04 7.32 7.49 3f3fD1 SER 229 H 0.11 0.56 0.08 -0.55 8.46 8.66 3f3fD1 SER 229 HA 0.04 0.15 0.90 -0.75 4.49 4.83 3f3fD1 SER 229 HB2 0.09 0.03 -0.16 -0.04 3.95 3.87 3f3fD1 SER 229 HB3 0.06 0.03 -0.02 -0.04 3.93 3.96 3f3fD1 VAL 230 H 0.02 0.13 0.12 -0.55 8.24 7.96 3f3fD1 VAL 230 HA 0.01 -0.01 0.30 -0.75 4.13 3.68 3f3fD1 VAL 230 HB 0.02 0.30 0.15 -0.04 2.12 2.55 3f3fD1 VAL 230 HG13 0.01 -0.01 0.14 -0.04 0.97 1.06 3f3fD1 VAL 230 HG23 0.02 -0.02 -0.12 -0.04 0.95 0.78 3f3fD1 LYS 231 H -0.00 0.06 -0.29 -0.55 8.42 7.62 3f3fD1 LYS 231 HA -0.02 0.25 0.87 -0.75 4.32 4.66 3f3fD1 LYS 231 HB2 -0.04 0.01 -0.01 -0.04 1.87 1.80 3f3fD1 LYS 231 HB3 -0.06 -0.10 0.08 -0.04 1.79 1.66 3f3fD1 LYS 231 HG2 -0.01 0.24 -0.62 -0.04 1.46 1.03 3f3fD1 LYS 231 HG3 -0.05 0.09 -0.19 -0.04 1.46 1.27 3f3fD1 LYS 231 HD2 -0.06 -0.14 -0.02 -0.04 1.69 1.43 3f3fD1 LYS 231 HD3 -0.02 0.13 -0.03 -0.04 1.68 1.71 3f3fD1 LYS 231 HE2 0.01 0.14 -0.03 -0.04 2.99 3.06 3f3fD1 LYS 231 HE3 -0.03 0.07 0.06 -0.04 2.99 3.05 3f3fD1 ASP 232 H -0.01 0.24 -0.18 -0.55 8.40 7.90 3f3fD1 ASP 232 HA -0.01 0.10 0.42 -0.75 4.63 4.38 3f3fD1 ASP 232 HB2 -0.01 0.00 0.09 -0.04 2.71 2.75 3f3fD1 ASP 232 HB3 -0.01 0.04 0.14 -0.04 2.70 2.84 3f3fD1 SER 233 H -0.04 0.82 -0.95 -0.55 8.46 7.74 3f3fD1 SER 233 HA -0.04 0.01 0.26 -0.75 4.49 3.97 3f3fD1 SER 233 HB2 -0.07 -0.14 0.07 -0.04 3.95 3.77 3f3fD1 SER 233 HB3 -0.07 0.08 0.05 -0.04 3.93 3.96 3f3fD1 THR 234 H -0.03 0.14 0.16 -0.55 8.28 8.00 3f3fD1 THR 234 HA -0.02 0.21 0.58 -0.75 4.39 4.41 3f3fD1 THR 234 HB -0.02 -0.03 0.07 -0.04 4.32 4.30 3f3fD1 THR 234 HG23 -0.01 0.01 0.08 -0.04 1.22 1.26 3f3fD1 ALA 235 H -0.04 0.03 -0.30 -0.55 8.40 7.54 3f3fD1 ALA 235 HA -0.03 0.11 0.39 -0.75 4.34 4.05 3f3fD1 ALA 235 HB3 -0.07 0.03 0.03 -0.04 1.41 1.36 3f3fD1 GLY 236 H -0.02 0.24 -0.68 -0.55 8.43 7.42 3f3fD1 GLY 236 HA2 -0.01 0.06 0.22 -0.51 4.01 3.78 3f3fD1 GLY 236 HA3 -0.00 0.06 0.27 -0.51 4.01 3.83 3f3fD1 LYS 237 H -0.04 -0.10 -1.11 -0.55 8.42 6.61 3f3fD1 LYS 237 HA 0.07 0.16 0.85 -0.75 4.32 4.64 3f3fD1 LYS 237 HB2 -0.17 -0.06 -0.05 -0.04 1.87 1.54 3f3fD1 LYS 237 HB3 -0.09 -0.08 0.08 -0.04 1.79 1.66 3f3fD1 LYS 237 HG2 0.01 0.11 -0.28 -0.04 1.46 1.25 3f3fD1 LYS 237 HG3 -0.06 -0.00 0.01 -0.04 1.46 1.36 3f3fD1 LYS 237 HD2 -0.01 -0.08 0.01 -0.04 1.69 1.57 3f3fD1 LYS 237 HD3 0.16 -0.00 0.01 -0.04 1.68 1.81 3f3fD1 LYS 237 HE2 0.07 0.07 -0.02 -0.04 2.99 3.06 3f3fD1 LYS 237 HE3 0.02 -0.01 0.01 -0.04 2.99 2.97 3f3fD1 LYS 238 H 0.26 0.09 0.12 -0.55 8.42 8.34 3f3fD1 LYS 238 HA 0.01 0.18 0.46 -0.75 4.32 4.21 3f3fD1 LYS 238 HB2 0.45 -0.08 0.07 -0.04 1.87 2.27 3f3fD1 LYS 238 HB3 0.04 0.05 0.14 -0.04 1.79 1.98 3f3fD1 LYS 238 HG2 0.05 0.08 0.02 -0.04 1.46 1.57 3f3fD1 LYS 238 HG3 0.17 -0.03 0.10 -0.04 1.46 1.67 3f3fD1 LYS 238 HD2 -0.06 -0.05 -0.00 -0.04 1.69 1.54 3f3fD1 LYS 238 HD3 -0.02 0.07 0.05 -0.04 1.68 1.73 3f3fD1 LYS 238 HE2 0.01 0.03 0.02 -0.04 2.99 3.01 3f3fD1 LYS 238 HE3 0.04 -0.02 0.03 -0.04 2.99 2.99 3f3fD1 VAL 239 H -0.11 0.25 0.19 -0.55 8.24 8.03 3f3fD1 VAL 239 HA -0.15 0.04 0.39 -0.75 4.13 3.66 3f3fD1 VAL 239 HB -0.41 -0.05 0.11 -0.04 2.12 1.72 3f3fD1 VAL 239 HG13 -0.22 -0.04 -0.16 -0.04 0.97 0.52 3f3fD1 VAL 239 HG23 -0.17 -0.01 0.25 -0.04 0.95 0.98 3f3fD1 PHE 240 H 0.09 0.03 -0.57 -0.55 8.34 7.33 3f3fD1 PHE 240 HA -0.70 0.08 0.42 -0.75 4.62 3.66 3f3fD1 PHE 240 HB2 -1.21 0.03 0.06 -0.04 3.15 2.00 3f3fD1 PHE 240 HB3 -1.16 -0.02 0.03 -0.04 3.06 1.87 3f3fD1 PHE 240 HD2 -0.19 -0.06 -0.16 -0.04 7.28 6.83 3f3fD1 PHE 240 HE2 -0.21 -0.13 -0.00 -0.04 7.38 7.00 3f3fD1 PHE 240 HZ -0.30 0.00 -0.01 -0.04 7.32 6.97 3f3fD1 GLU 241 H -0.64 0.52 -0.32 -0.55 8.60 7.61 3f3fD1 GLU 241 HA -0.62 0.04 0.50 -0.75 4.29 3.46 3f3fD1 GLU 241 HB2 -0.72 0.06 -0.03 -0.04 2.09 1.36 3f3fD1 GLU 241 HB3 -0.29 -0.01 -0.07 -0.04 1.99 1.57 3f3fD1 GLU 241 HG2 -0.21 0.04 -0.03 -0.04 2.34 2.10 3f3fD1 GLU 241 HG3 -0.19 -0.03 -0.09 -0.04 2.34 1.98 3f3fD1 THR 242 H -0.08 0.20 -0.07 -0.55 8.28 7.79 3f3fD1 THR 242 HA 0.13 0.15 0.77 -0.75 4.39 4.69 3f3fD1 THR 242 HB -0.02 0.05 0.11 -0.04 4.32 4.41 3f3fD1 THR 242 HG23 0.19 -0.04 0.01 -0.04 1.22 1.34 3f3fD1 GLN 243 H 0.30 0.19 0.12 -0.55 8.47 8.54 3f3fD1 GLN 243 HA 0.11 0.05 0.29 -0.75 4.36 4.06 3f3fD1 GLN 243 HB2 0.03 0.03 -0.01 -0.04 2.15 2.17 3f3fD1 GLN 243 HB3 0.13 0.05 0.12 -0.04 2.02 2.28 3f3fD1 GLN 243 HG2 0.27 -0.05 0.08 -0.04 2.40 2.66 3f3fD1 GLN 243 HG3 0.23 -0.02 -0.05 -0.04 2.39 2.50 3f3fD1 GLN 243 HE21 0.02 0.05 -0.02 -0.04 6.97 6.99 3f3fD1 GLN 243 HE22 -0.02 -0.02 -0.03 -0.04 7.69 7.58 3f3fD1 TYR 244 H 0.62 -0.00 -0.60 -0.55 8.29 7.76 3f3fD1 TYR 244 HA 0.04 -0.01 0.26 -0.75 4.56 4.10 3f3fD1 TYR 244 HB2 0.02 0.04 0.08 -0.04 3.06 3.16 3f3fD1 TYR 244 HB3 -0.00 0.05 -0.03 -0.04 2.98 2.96 3f3fD1 TYR 244 HD2 0.08 -0.07 -0.04 -0.04 7.15 7.08 3f3fD1 TYR 244 HE2 0.08 0.01 -0.01 -0.04 6.85 6.88 3f3fD1 PHE 245 H 0.22 0.49 -0.08 -0.55 8.34 8.41 3f3fD1 PHE 245 HA -0.14 0.03 0.32 -0.75 4.62 4.07 3f3fD1 PHE 245 HB2 -0.23 0.18 -0.11 -0.04 3.15 2.95 3f3fD1 PHE 245 HB3 -0.28 0.02 0.10 -0.04 3.06 2.86 3f3fD1 PHE 245 HD2 -1.20 -0.00 -0.17 -0.04 7.28 5.87 3f3fD1 PHE 245 HE2 -1.07 0.15 -0.03 -0.04 7.38 6.39 3f3fD1 PHE 245 HZ -0.44 0.01 -0.11 -0.04 7.32 6.73 3f3fD1 TRP 246 H 0.20 0.20 -0.15 -0.55 7.97 7.68 3f3fD1 TRP 246 HA -0.26 0.06 0.44 -0.75 4.62 4.11 3f3fD1 TRP 246 HB2 -0.36 0.04 0.13 -0.04 3.23 3.00 3f3fD1 TRP 246 HB3 -0.34 -0.02 -0.00 -0.04 3.23 2.83 3f3fD1 TRP 246 HD1 0.16 -0.00 -0.13 -0.04 7.22 7.21 3f3fD1 TRP 246 HE1 0.40 0.09 -0.02 -0.04 10.20 10.64 3f3fD1 TRP 246 HE3 -0.03 -0.07 0.02 -0.04 7.59 7.46 3f3fD1 TRP 246 HZ2 0.15 -0.04 -0.08 -0.04 7.44 7.42 3f3fD1 TRP 246 HZ3 -0.50 -0.01 -0.03 -0.04 7.13 6.55 3f3fD1 TRP 246 HH2 -0.07 -0.01 -0.07 -0.04 7.19 7.00 3f3fD1 LYS 247 H -0.07 0.55 -0.04 -0.55 8.42 8.31 3f3fD1 LYS 247 HA -0.33 0.02 0.36 -0.75 4.32 3.61 3f3fD1 LYS 247 HB2 -0.09 0.09 0.03 -0.04 1.87 1.86 3f3fD1 LYS 247 HB3 -0.06 0.01 -0.04 -0.04 1.79 1.65 3f3fD1 LYS 247 HG2 -0.03 0.03 -0.01 -0.04 1.46 1.40 3f3fD1 LYS 247 HG3 -0.10 -0.01 -0.04 -0.04 1.46 1.27 3f3fD1 LYS 247 HD2 -0.16 -0.05 -0.13 -0.04 1.69 1.31 3f3fD1 LYS 247 HD3 -0.05 0.04 -0.07 -0.04 1.68 1.55 3f3fD1 LYS 247 HE2 0.07 0.08 -0.05 -0.04 2.99 3.05 3f3fD1 LYS 247 HE3 0.01 -0.09 -0.07 -0.04 2.99 2.80 3f3fD1 LEU 248 H -0.15 0.49 -0.39 -0.55 8.37 7.78 3f3fD1 LEU 248 HA -0.06 -0.01 0.41 -0.75 4.35 3.94 3f3fD1 LEU 248 HB2 -0.24 0.17 0.03 -0.04 1.64 1.56 3f3fD1 LEU 248 HB3 -0.12 -0.09 0.08 -0.04 1.64 1.47 3f3fD1 LEU 248 HG -0.07 0.52 0.12 -0.04 1.64 2.16 3f3fD1 LEU 248 HD13 -0.42 -0.04 -0.06 -0.04 0.93 0.37 3f3fD1 LEU 248 HD23 0.19 -0.06 -0.14 -0.04 0.89 0.84 3f3fD1 LEU 249 H -0.24 0.62 -0.33 -0.55 8.37 7.87 3f3fD1 LEU 249 HA -0.20 0.09 0.69 -0.75 4.35 4.18 3f3fD1 LEU 249 HB2 -0.79 0.06 0.06 -0.04 1.64 0.94 3f3fD1 LEU 249 HB3 -0.07 0.04 0.18 -0.04 1.64 1.75 3f3fD1 LEU 249 HG 0.16 -0.03 -0.15 -0.04 1.64 1.57 3f3fD1 LEU 249 HD13 -0.22 -0.01 0.01 -0.04 0.93 0.66 3f3fD1 LEU 249 HD23 -0.40 -0.02 -0.06 -0.04 0.89 0.37 3f3fD1 ASN 250 H -0.06 0.61 0.11 -0.55 8.53 8.64 3f3fD1 ASN 250 HA 0.04 0.03 0.39 -0.75 4.76 4.47 3f3fD1 ASN 250 HB2 -0.15 0.12 0.15 -0.04 2.88 2.96 3f3fD1 ASN 250 HB3 0.03 0.00 -0.03 -0.04 2.79 2.76 3f3fD1 ASN 250 HD21 0.31 -0.06 -0.08 -0.04 7.03 7.17 3f3fD1 ASN 250 HD22 0.17 0.02 -0.04 -0.04 7.74 7.84 3f3fD1 GLN 251 H -0.06 0.68 -0.01 -0.55 8.47 8.53 3f3fD1 GLN 251 HA -0.04 0.05 0.34 -0.75 4.36 3.96 3f3fD1 GLN 251 HB2 -0.03 0.14 0.10 -0.04 2.15 2.31 3f3fD1 GLN 251 HB3 -0.04 -0.00 0.04 -0.04 2.02 1.98 3f3fD1 GLN 251 HG2 -0.03 0.04 -0.21 -0.04 2.40 2.16 3f3fD1 GLN 251 HG3 -0.05 -0.05 -0.00 -0.04 2.39 2.24 3f3fD1 GLN 251 HE21 -0.02 -0.09 -0.12 -0.04 6.97 6.70 3f3fD1 GLN 251 HE22 -0.04 0.05 -0.17 -0.04 7.69 7.48 3f3fD1 LEU 252 H -0.05 0.25 -0.57 -0.55 8.37 7.46 3f3fD1 LEU 252 HA -0.03 -0.01 0.31 -0.75 4.35 3.86 3f3fD1 LEU 252 HB2 -0.03 0.23 0.11 -0.04 1.64 1.90 3f3fD1 LEU 252 HB3 -0.02 0.05 -0.02 -0.04 1.64 1.61 3f3fD1 LEU 252 HG -0.07 0.27 0.13 -0.04 1.64 1.94 3f3fD1 LEU 252 HD13 -0.08 -0.06 -0.16 -0.04 0.93 0.58 3f3fD1 LEU 252 HD23 -0.04 -0.04 0.01 -0.04 0.89 0.78 3f3fD1 VAL 253 H -0.00 0.41 -0.30 -0.55 8.24 7.79 3f3fD1 VAL 253 HA 0.02 -0.03 0.25 -0.75 4.13 3.61 3f3fD1 VAL 253 HB -0.12 0.07 0.11 -0.04 2.12 2.13 3f3fD1 VAL 253 HG13 -0.39 -0.01 -0.17 -0.04 0.97 0.36 3f3fD1 VAL 253 HG23 0.09 0.10 -0.02 -0.04 0.95 1.08 3f3fD1 LEU 254 H -0.04 0.89 -0.01 -0.55 8.37 8.67 3f3fD1 LEU 254 HA 0.12 0.00 0.32 -0.75 4.35 4.04 3f3fD1 LEU 254 HB2 -0.04 0.08 0.07 -0.04 1.64 1.71 3f3fD1 LEU 254 HB3 -0.05 -0.02 0.01 -0.04 1.64 1.54 3f3fD1 LEU 254 HG -0.04 0.09 -0.11 -0.04 1.64 1.54 3f3fD1 LEU 254 HD13 -0.04 -0.02 -0.23 -0.04 0.93 0.60 3f3fD1 LEU 254 HD23 -0.07 -0.03 -0.05 -0.04 0.89 0.70 3f3fD1 ARG 255 H -0.02 0.35 -0.63 -0.55 8.46 7.61 3f3fD1 ARG 255 HA -0.06 0.12 0.70 -0.75 4.34 4.35 3f3fD1 ARG 255 HB2 -0.05 0.07 0.08 -0.04 1.90 1.96 3f3fD1 ARG 255 HB3 -0.07 -0.03 0.14 -0.04 1.80 1.80 3f3fD1 ARG 255 HG2 -0.09 -0.04 -0.05 -0.04 1.67 1.45 3f3fD1 ARG 255 HG3 -0.07 -0.05 -0.14 -0.04 1.67 1.37 3f3fD1 ARG 255 HD2 -0.05 0.05 -0.14 -0.04 3.22 3.04 3f3fD1 ARG 255 HD3 -0.06 0.02 -0.02 -0.04 3.22 3.12 3f3fD1 GLY 256 H 0.02 0.67 -0.37 -0.55 8.43 8.20 3f3fD1 GLY 256 HA2 -0.13 0.05 0.33 -0.51 4.01 3.76 3f3fD1 GLY 256 HA3 -0.13 0.06 0.44 -0.51 4.01 3.88 3f3fD1 LEU 257 H -0.04 0.27 -0.63 -0.55 8.37 7.42 3f3fD1 LEU 257 HA -0.04 0.03 0.44 -0.75 4.35 4.02 3f3fD1 LEU 257 HB2 -0.03 0.04 0.20 -0.04 1.64 1.82 3f3fD1 LEU 257 HB3 -0.03 -0.17 0.15 -0.04 1.64 1.54 3f3fD1 LEU 257 HG -0.05 0.16 -0.04 -0.04 1.64 1.66 3f3fD1 LEU 257 HD13 -0.04 -0.01 0.03 -0.04 0.93 0.86 3f3fD1 LEU 257 HD23 -0.05 -0.00 -0.00 -0.04 0.89 0.79 3f3fD1 LEU 258 H -0.02 0.79 0.05 -0.55 8.37 8.64 3f3fD1 LEU 258 HA 0.04 0.04 0.28 -0.75 4.35 3.96 3f3fD1 LEU 258 HB2 0.02 0.02 0.09 -0.04 1.64 1.72 3f3fD1 LEU 258 HB3 0.08 -0.01 -0.06 -0.04 1.64 1.60 3f3fD1 LEU 258 HG -0.06 0.21 -0.04 -0.04 1.64 1.71 3f3fD1 LEU 258 HD13 -0.04 0.04 0.07 -0.04 0.93 0.95 3f3fD1 LEU 258 HD23 0.08 -0.02 -0.11 -0.04 0.89 0.81 3f3fD1 SER 259 H 0.00 0.18 -0.06 -0.55 8.46 8.04 3f3fD1 SER 259 HA 0.02 0.09 0.36 -0.75 4.49 4.20 3f3fD1 SER 259 HB2 -0.01 -0.06 0.08 -0.04 3.95 3.92 3f3fD1 SER 259 HB3 -0.00 0.02 0.01 -0.04 3.93 3.92 3f3fD1 GLN 260 H -0.02 0.13 -0.21 -0.55 8.47 7.83 3f3fD1 GLN 260 HA -0.03 -0.00 0.37 -0.75 4.36 3.94 3f3fD1 GLN 260 HB2 -0.03 0.13 0.07 -0.04 2.15 2.28 3f3fD1 GLN 260 HB3 -0.05 0.02 -0.05 -0.04 2.02 1.89 3f3fD1 GLN 260 HG2 -0.05 -0.03 0.02 -0.04 2.40 2.31 3f3fD1 GLN 260 HG3 -0.03 -0.06 0.02 -0.04 2.39 2.27 3f3fD1 GLN 260 HE21 -0.04 0.09 0.02 -0.04 6.97 7.01 3f3fD1 GLN 260 HE22 -0.05 -0.06 0.01 -0.04 7.69 7.55 3f3fD1 ALA 261 H -0.00 0.46 -0.30 -0.55 8.40 8.01 3f3fD1 ALA 261 HA -0.03 -0.00 0.37 -0.75 4.34 3.93 3f3fD1 ALA 261 HB3 0.07 0.05 0.01 -0.04 1.41 1.49 3f3fD1 ILE 262 H 0.04 0.72 -0.09 -0.55 8.25 8.36 3f3fD1 ILE 262 HA 0.04 -0.02 0.40 -0.75 4.18 3.85 3f3fD1 ILE 262 HB 0.03 0.18 0.18 -0.04 1.89 2.24 3f3fD1 ILE 262 HG12 0.08 -0.07 0.06 -0.04 1.49 1.53 3f3fD1 ILE 262 HG13 0.08 0.11 0.02 -0.04 1.21 1.39 3f3fD1 ILE 262 HG23 0.03 -0.03 -0.15 -0.04 0.93 0.75 3f3fD1 ILE 262 HD13 0.07 -0.01 -0.03 -0.04 0.88 0.88 3f3fD1 GLY 263 H 0.00 0.51 -0.11 -0.55 8.43 8.28 3f3fD1 GLY 263 HA2 0.00 -0.02 0.35 -0.51 4.01 3.84 3f3fD1 GLY 263 HA3 -0.02 0.05 0.29 -0.51 4.01 3.82 3f3fD1 CYS 264 H -0.02 0.62 -0.15 -0.55 8.50 8.41 3f3fD1 CYS 264 HA 0.14 -0.01 0.33 -0.75 4.58 4.28 3f3fD1 CYS 264 HB2 -0.12 0.17 0.04 -0.04 2.97 3.01 3f3fD1 CYS 264 HB3 -0.02 -0.08 0.04 -0.04 2.97 2.87 3f3fD1 ILE 265 H 0.03 0.44 -0.57 -0.55 8.25 7.60 3f3fD1 ILE 265 HA 0.10 0.02 0.66 -0.75 4.18 4.21 3f3fD1 ILE 265 HB -0.00 0.19 0.22 -0.04 1.89 2.26 3f3fD1 ILE 265 HG12 -0.12 -0.09 -0.04 -0.04 1.49 1.19 3f3fD1 ILE 265 HG13 -0.05 0.31 0.06 -0.04 1.21 1.48 3f3fD1 ILE 265 HG23 -0.05 -0.03 -0.06 -0.04 0.93 0.75 3f3fD1 ILE 265 HD13 -0.09 -0.02 -0.04 -0.04 0.88 0.68 3f3fD1 GLU 266 H 0.02 0.62 0.13 -0.55 8.60 8.84 3f3fD1 GLU 266 HA 0.02 -0.09 0.36 -0.75 4.29 3.82 3f3fD1 GLU 266 HB2 0.02 0.10 0.09 -0.04 2.09 2.26 3f3fD1 GLU 266 HB3 0.02 -0.04 0.17 -0.04 1.99 2.09 3f3fD1 GLU 266 HG2 0.02 -0.07 0.04 -0.04 2.34 2.29 3f3fD1 GLU 266 HG3 0.02 0.12 0.06 -0.04 2.34 2.51 3f3fD1 ARG 267 H 0.08 -0.01 -1.65 -0.55 8.46 6.32 3f3fD1 ARG 267 HA 0.08 0.12 0.69 -0.75 4.34 4.48 3f3fD1 ARG 267 HB2 0.29 0.16 -0.08 -0.04 1.90 2.23 3f3fD1 ARG 267 HB3 0.47 -0.08 -0.11 -0.04 1.80 2.03 3f3fD1 ARG 267 HG2 0.05 0.17 -0.14 -0.04 1.67 1.71 3f3fD1 ARG 267 HG3 0.03 -0.07 -0.07 -0.04 1.67 1.52 3f3fD1 ARG 267 HD2 0.28 -0.05 0.01 -0.04 3.22 3.42 3f3fD1 ARG 267 HD3 0.08 0.05 0.06 -0.04 3.22 3.38 3f3fD1 SER 268 H -0.04 0.31 0.02 -0.55 8.46 8.21 3f3fD1 SER 268 HA -0.07 0.31 1.23 -0.75 4.49 5.20 3f3fD1 SER 268 HB2 -0.33 -0.09 0.02 -0.04 3.95 3.51 3f3fD1 SER 268 HB3 -0.20 0.04 -0.05 -0.04 3.93 3.69 3f3fD1 ASP 269 H -0.35 0.21 0.12 -0.55 8.40 7.83 3f3fD1 ASP 269 HA -0.17 0.24 1.09 -0.75 4.63 5.04 3f3fD1 ASP 269 HB2 -0.51 0.10 0.12 -0.04 2.71 2.38 3f3fD1 ASP 269 HB3 -0.32 -0.18 0.14 -0.04 2.70 2.31 3f3fD1 LEU 270 H -0.05 0.22 -0.20 -0.55 8.37 7.79 3f3fD1 LEU 270 HA 0.02 0.11 0.37 -0.75 4.35 4.10 3f3fD1 LEU 270 HB2 0.01 0.06 -0.09 -0.04 1.64 1.57 3f3fD1 LEU 270 HB3 0.03 -0.05 0.09 -0.04 1.64 1.67 3f3fD1 LEU 270 HG 0.17 -0.02 -0.19 -0.04 1.64 1.56 3f3fD1 LEU 270 HD13 -0.02 0.01 -0.13 -0.04 0.93 0.75 3f3fD1 LEU 270 HD23 0.04 0.01 -0.03 -0.04 0.89 0.87 3f3fD1 LEU 271 H 0.08 0.13 -0.01 -0.55 8.37 8.02 3f3fD1 LEU 271 HA 0.20 0.09 0.52 -0.75 4.35 4.41 3f3fD1 LEU 271 HB2 0.02 0.05 0.04 -0.04 1.64 1.70 3f3fD1 LEU 271 HB3 -0.01 0.02 0.02 -0.04 1.64 1.63 3f3fD1 LEU 271 HG 0.11 -0.05 0.02 -0.04 1.64 1.68 3f3fD1 LEU 271 HD13 0.04 0.01 -0.01 -0.04 0.93 0.93 3f3fD1 LEU 271 HD23 0.30 0.01 -0.06 -0.04 0.89 1.10 3f3fD1 PRO 272 HA -0.04 0.11 0.25 -0.51 4.44 4.24 3f3fD1 PRO 272 HB2 -0.08 -0.21 0.24 -0.04 2.28 2.19 3f3fD1 PRO 272 HB3 -0.05 0.07 0.14 -0.04 2.02 2.14 3f3fD1 PRO 272 HG2 -0.06 0.63 0.24 -0.04 2.03 2.80 3f3fD1 PRO 272 HG3 -0.03 0.04 0.07 -0.04 2.03 2.07 3f3fD1 PRO 272 HD2 -0.02 -0.13 -0.26 -0.04 3.68 3.23 3f3fD1 PRO 272 HD3 0.00 0.06 0.08 -0.04 3.65 3.76 3f3fD1 TYR 273 H 0.01 0.13 0.07 -0.55 8.29 7.94 3f3fD1 TYR 273 HA -0.05 0.04 0.34 -0.75 4.56 4.14 3f3fD1 TYR 273 HB2 -0.22 -0.03 0.15 -0.04 3.06 2.92 3f3fD1 TYR 273 HB3 -0.17 0.07 0.03 -0.04 2.98 2.87 3f3fD1 TYR 273 HD2 0.04 0.02 -0.07 -0.04 7.15 7.09 3f3fD1 TYR 273 HE2 0.08 0.01 0.05 -0.04 6.85 6.95 3f3fD1 LEU 274 H 0.11 0.17 -0.65 -0.55 8.37 7.45 3f3fD1 LEU 274 HA 0.19 -0.04 0.61 -0.75 4.35 4.36 3f3fD1 LEU 274 HB2 0.24 0.42 0.09 -0.04 1.64 2.35 3f3fD1 LEU 274 HB3 0.33 -0.05 -0.12 -0.04 1.64 1.76 3f3fD1 LEU 274 HG 0.11 -0.09 -0.07 -0.04 1.64 1.55 3f3fD1 LEU 274 HD13 0.13 0.04 -0.04 -0.04 0.93 1.02 3f3fD1 LEU 274 HD23 0.20 -0.04 -0.14 -0.04 0.89 0.87 3f3fD1 SER 275 H 0.03 0.31 0.01 -0.55 8.46 8.26 3f3fD1 SER 275 HA -0.78 -0.06 0.27 -0.75 4.49 3.17 3f3fD1 SER 275 HB2 -0.67 -0.14 0.22 -0.04 3.95 3.31 3f3fD1 SER 275 HB3 -0.26 0.23 0.13 -0.04 3.93 3.99 3f3fD1 ASP 276 H -0.08 0.19 -0.92 -0.55 8.40 7.04 3f3fD1 ASP 276 HA -0.10 0.10 0.71 -0.75 4.63 4.58 3f3fD1 ASP 276 HB2 -0.12 0.05 0.04 -0.04 2.71 2.65 3f3fD1 ASP 276 HB3 -0.11 -0.05 -0.03 -0.04 2.70 2.46 3f3fD1 THR 277 H -0.10 0.35 0.13 -0.55 8.28 8.11 3f3fD1 THR 277 HA -0.07 -0.05 0.39 -0.75 4.39 3.91 3f3fD1 THR 277 HB 0.15 -0.11 0.29 -0.04 4.32 4.62 3f3fD1 THR 277 HG23 0.10 0.02 0.05 -0.04 1.22 1.36 3f3fD1 CYS 278 H 0.11 0.16 0.05 -0.55 8.50 8.27 3f3fD1 CYS 278 HA 0.04 0.16 1.03 -0.75 4.58 5.05 3f3fD1 CYS 278 HB2 0.08 0.39 -0.11 -0.04 2.97 3.29 3f3fD1 CYS 278 HB3 0.13 -0.04 0.08 -0.04 2.97 3.10 3f3fD1 ALA 279 H 0.03 0.26 0.08 -0.55 8.40 8.22 3f3fD1 ALA 279 HA 0.09 0.18 0.33 -0.75 4.34 4.19 3f3fD1 ALA 279 HB3 0.02 0.03 0.08 -0.04 1.41 1.51 3f3fD1 VAL 280 H 0.06 0.06 -0.26 -0.55 8.24 7.55 3f3fD1 VAL 280 HA 0.07 0.13 0.44 -0.75 4.13 4.02 3f3fD1 VAL 280 HB -0.02 0.07 0.10 -0.04 2.12 2.23 3f3fD1 VAL 280 HG13 -0.03 -0.01 -0.01 -0.04 0.97 0.88 3f3fD1 VAL 280 HG23 0.00 -0.01 0.08 -0.04 0.95 0.98 3f3fD1 SER 281 H 0.10 0.14 -0.09 -0.55 8.46 8.06 3f3fD1 SER 281 HA 0.31 0.05 0.40 -0.75 4.49 4.50 3f3fD1 SER 281 HB2 0.38 0.01 0.06 -0.04 3.95 4.36 3f3fD1 SER 281 HB3 0.17 0.05 0.05 -0.04 3.93 4.15 3f3fD1 PHE 282 H 0.26 0.25 -0.75 -0.55 8.34 7.55 3f3fD1 PHE 282 HA 0.08 0.06 0.36 -0.75 4.62 4.36 3f3fD1 PHE 282 HB2 0.05 0.09 -0.35 -0.04 3.15 2.89 3f3fD1 PHE 282 HB3 0.04 0.17 -0.01 -0.04 3.06 3.22 3f3fD1 PHE 282 HD2 0.03 0.08 -0.09 -0.04 7.28 7.26 3f3fD1 PHE 282 HE2 0.02 -0.05 -0.15 -0.04 7.38 7.16 3f3fD1 PHE 282 HZ 0.02 -0.02 -0.07 -0.04 7.32 7.21 3f3fD1 ASP 283 H 0.15 0.41 -0.26 -0.55 8.40 8.16 3f3fD1 ASP 283 HA -0.17 0.04 0.45 -0.75 4.63 4.19 3f3fD1 ASP 283 HB2 0.08 0.22 0.18 -0.04 2.71 3.15 3f3fD1 ASP 283 HB3 0.03 -0.06 0.02 -0.04 2.70 2.66 3f3fD1 ALA 284 H 0.12 0.22 -0.26 -0.55 8.40 7.92 3f3fD1 ALA 284 HA 0.06 0.08 0.41 -0.75 4.34 4.14 3f3fD1 ALA 284 HB3 0.23 0.03 0.05 -0.04 1.41 1.68 3f3fD1 VAL 285 H 0.05 0.47 -0.04 -0.55 8.24 8.17 3f3fD1 VAL 285 HA 0.03 0.01 0.25 -0.75 4.13 3.66 3f3fD1 VAL 285 HB -0.01 0.12 0.06 -0.04 2.12 2.24 3f3fD1 VAL 285 HG13 -0.00 -0.02 -0.02 -0.04 0.97 0.89 3f3fD1 VAL 285 HG23 0.10 0.01 0.06 -0.04 0.95 1.08 3f3fD1 SER 286 H -0.18 0.18 -1.01 -0.55 8.46 6.91 3f3fD1 SER 286 HA -0.14 0.11 0.75 -0.75 4.49 4.45 3f3fD1 SER 286 HB2 -0.27 -0.07 -0.02 -0.04 3.95 3.55 3f3fD1 SER 286 HB3 -0.75 0.06 0.02 -0.04 3.93 3.22 3f3fD1 ASP 287 H -0.08 0.62 0.15 -0.55 8.40 8.54 3f3fD1 ASP 287 HA -0.01 0.04 0.51 -0.75 4.63 4.42 3f3fD1 ASP 287 HB2 -0.01 -0.03 0.15 -0.04 2.71 2.77 3f3fD1 ASP 287 HB3 -0.02 -0.02 0.12 -0.04 2.70 2.74 3f3fD1 SER 288 H 0.01 0.32 -0.66 -0.55 8.46 7.58 3f3fD1 SER 288 HA 0.02 0.09 0.53 -0.75 4.49 4.37 3f3fD1 SER 288 HB2 0.12 -0.02 -0.04 -0.04 3.95 3.97 3f3fD1 SER 288 HB3 0.07 0.30 -0.08 -0.04 3.93 4.18 3f3fD1 ILE 289 H 0.06 0.30 -0.22 -0.55 8.25 7.85 3f3fD1 ILE 289 HA 0.16 0.01 0.33 -0.75 4.18 3.93 3f3fD1 ILE 289 HB 0.02 0.25 0.18 -0.04 1.89 2.31 3f3fD1 ILE 289 HG12 0.06 -0.09 0.06 -0.04 1.49 1.49 3f3fD1 ILE 289 HG13 0.03 0.36 0.23 -0.04 1.21 1.79 3f3fD1 ILE 289 HG23 0.06 -0.03 -0.00 -0.04 0.93 0.92 3f3fD1 ILE 289 HD13 -0.01 -0.05 0.06 -0.04 0.88 0.84 3f3fD1 GLU 290 H 0.05 0.08 -0.73 -0.55 8.60 7.46 3f3fD1 GLU 290 HA 0.08 0.06 0.43 -0.75 4.29 4.10 3f3fD1 GLU 290 HB2 0.03 -0.00 0.06 -0.04 2.09 2.13 3f3fD1 GLU 290 HB3 0.03 0.22 0.09 -0.04 1.99 2.28 3f3fD1 GLU 290 HG2 0.03 -0.04 -0.03 -0.04 2.34 2.27 3f3fD1 GLU 290 HG3 0.06 0.02 -0.19 -0.04 2.34 2.19 3f3fD1 LEU 291 H 0.08 0.34 -0.25 -0.55 8.37 7.99 3f3fD1 LEU 291 HA 0.21 0.03 0.36 -0.75 4.35 4.19 3f3fD1 LEU 291 HB2 -0.01 0.12 0.16 -0.04 1.64 1.87 3f3fD1 LEU 291 HB3 -0.19 0.00 -0.05 -0.04 1.64 1.36 3f3fD1 LEU 291 HG -0.09 0.12 0.09 -0.04 1.64 1.72 3f3fD1 LEU 291 HD13 -0.39 -0.01 -0.10 -0.04 0.93 0.38 3f3fD1 LEU 291 HD23 -0.26 -0.01 0.01 -0.04 0.89 0.58 3f3fD1 LEU 292 H 0.26 0.52 -0.19 -0.55 8.37 8.42 3f3fD1 LEU 292 HA 0.49 0.04 0.31 -0.75 4.35 4.44 3f3fD1 LEU 292 HB2 0.21 0.09 0.06 -0.04 1.64 1.96 3f3fD1 LEU 292 HB3 0.21 -0.05 -0.04 -0.04 1.64 1.71 3f3fD1 LEU 292 HG 0.27 0.10 -0.05 -0.04 1.64 1.93 3f3fD1 LEU 292 HD13 0.39 -0.03 -0.11 -0.04 0.93 1.14 3f3fD1 LEU 292 HD23 0.25 -0.01 -0.04 -0.04 0.89 1.05 3f3fD1 LYS 293 H 0.18 0.34 -0.51 -0.55 8.42 7.87 3f3fD1 LYS 293 HA 0.12 -0.06 0.28 -0.75 4.32 3.90 3f3fD1 LYS 293 HB2 0.12 0.31 0.12 -0.04 1.87 2.38 3f3fD1 LYS 293 HB3 0.09 -0.10 0.04 -0.04 1.79 1.77 3f3fD1 LYS 293 HG2 0.07 -0.10 0.04 -0.04 1.46 1.43 3f3fD1 LYS 293 HG3 0.09 0.32 0.12 -0.04 1.46 1.96 3f3fD1 LYS 293 HD2 0.06 -0.01 0.01 -0.04 1.69 1.72 3f3fD1 LYS 293 HD3 0.06 -0.06 0.01 -0.04 1.68 1.64 3f3fD1 LYS 293 HE2 0.05 -0.04 -0.02 -0.04 2.99 2.93 3f3fD1 LYS 293 HE3 0.05 0.03 -0.08 -0.04 2.99 2.96 3f3fD1 GLN 294 H 0.29 0.55 -0.67 -0.55 8.47 8.10 3f3fD1 GLN 294 HA 0.11 0.15 0.89 -0.75 4.36 4.76 3f3fD1 GLN 294 HB2 0.14 -0.12 0.15 -0.04 2.15 2.27 3f3fD1 GLN 294 HB3 0.13 -0.04 -0.11 -0.04 2.02 1.96 3f3fD1 GLN 294 HG2 0.31 0.25 0.11 -0.04 2.40 3.02 3f3fD1 GLN 294 HG3 0.37 -0.07 0.05 -0.04 2.39 2.70 3f3fD1 GLN 294 HE21 0.08 -0.06 -0.03 -0.04 6.97 6.92 3f3fD1 GLN 294 HE22 0.16 -0.02 0.00 -0.04 7.69 7.79 3f3fD1 TYR 295 H 0.18 0.36 -0.10 -0.55 8.29 8.18 3f3fD1 TYR 295 HA -1.10 0.05 0.47 -0.75 4.56 3.23 3f3fD1 TYR 295 HB2 -0.21 0.02 0.14 -0.04 3.06 2.97 3f3fD1 TYR 295 HB3 -0.16 -0.06 0.15 -0.04 2.98 2.87 3f3fD1 TYR 295 HD2 -0.72 -0.09 -0.15 -0.04 7.15 6.15 3f3fD1 TYR 295 HE2 -0.37 0.03 -0.01 -0.04 6.85 6.46 3f3fD1 PRO 296 HA -0.12 -0.06 0.43 -0.51 4.44 4.18 3f3fD1 PRO 296 HB2 -0.19 0.03 0.03 -0.04 2.28 2.11 3f3fD1 PRO 296 HB3 -0.08 -0.19 0.08 -0.04 2.02 1.80 3f3fD1 PRO 296 HG2 -0.06 0.03 -0.33 -0.04 2.03 1.64 3f3fD1 PRO 296 HG3 -0.06 0.10 0.05 -0.04 2.03 2.08 3f3fD1 PRO 296 HD2 -1.28 0.11 0.22 -0.04 3.68 2.69 3f3fD1 PRO 296 HD3 -1.24 0.27 0.37 -0.04 3.65 3.01 3f3fD1 LYS 297 H -0.05 0.01 0.19 -0.55 8.42 8.02 3f3fD1 LYS 297 HA -0.03 0.27 0.76 -0.75 4.32 4.57 3f3fD1 LYS 297 HB2 0.01 -0.04 0.03 -0.04 1.87 1.84 3f3fD1 LYS 297 HB3 0.02 -0.01 0.15 -0.04 1.79 1.90 3f3fD1 LYS 297 HG2 0.12 0.04 -0.06 -0.04 1.46 1.52 3f3fD1 LYS 297 HG3 0.14 0.21 -0.44 -0.04 1.46 1.33 3f3fD1 LYS 297 HD2 0.03 -0.04 -0.03 -0.04 1.69 1.61 3f3fD1 LYS 297 HD3 0.02 -0.04 -0.03 -0.04 1.68 1.59 3f3fD1 LYS 297 HE2 -0.02 0.02 -0.02 -0.04 2.99 2.92 3f3fD1 LYS 297 HE3 0.08 0.10 -0.04 -0.04 2.99 3.10 3f3fD1 ASP 298 H -0.03 -0.10 0.11 -0.55 8.40 7.83 3f3fD1 ASP 298 HA 0.00 0.17 0.99 -0.75 4.63 5.04 3f3fD1 ASP 298 HB2 0.00 -0.04 0.08 -0.04 2.71 2.71 3f3fD1 ASP 298 HB3 0.01 0.02 0.05 -0.04 2.70 2.73 3f3fD1 SER 299 H -0.01 0.05 0.18 -0.55 8.46 8.14 3f3fD1 SER 299 HA 0.00 0.28 1.03 -0.75 4.49 5.05 3f3fD1 SER 299 HB2 0.01 0.14 0.10 -0.04 3.95 4.17 3f3fD1 SER 299 HB3 0.01 -0.06 0.26 -0.04 3.93 4.11 3f3fD1 SER 300 H 0.01 0.31 0.18 -0.55 8.46 8.41 3f3fD1 SER 300 HA 0.04 0.20 0.51 -0.75 4.49 4.48 3f3fD1 SER 300 HB2 0.01 0.02 0.12 -0.04 3.95 4.05 3f3fD1 SER 300 HB3 0.02 0.06 0.15 -0.04 3.93 4.12 3f3fD1 SER 301 H 0.03 -0.08 -0.43 -0.55 8.46 7.43 3f3fD1 SER 301 HA 0.04 0.20 0.62 -0.75 4.49 4.60 3f3fD1 SER 301 HB2 0.02 -0.08 0.13 -0.04 3.95 3.98 3f3fD1 SER 301 HB3 0.02 0.09 0.04 -0.04 3.93 4.04 3f3fD1 THR 302 H 0.04 0.01 0.02 -0.55 8.28 7.80 3f3fD1 THR 302 HA 0.05 0.08 0.38 -0.75 4.39 4.14 3f3fD1 THR 302 HB 0.02 0.07 0.16 -0.04 4.32 4.52 3f3fD1 THR 302 HG23 0.05 0.04 0.07 -0.04 1.22 1.35 3f3fD1 PHE 303 H 0.13 0.18 -0.47 -0.55 8.34 7.63 3f3fD1 PHE 303 HA -0.05 0.13 0.55 -0.75 4.62 4.49 3f3fD1 PHE 303 HB2 -0.24 0.05 0.08 -0.04 3.15 3.00 3f3fD1 PHE 303 HB3 -0.08 -0.05 0.05 -0.04 3.06 2.94 3f3fD1 PHE 303 HD2 -0.39 -0.04 -0.03 -0.04 7.28 6.79 3f3fD1 PHE 303 HE2 -0.02 0.08 0.03 -0.04 7.38 7.43 3f3fD1 PHE 303 HZ 0.14 0.22 -0.17 -0.04 7.32 7.46 3f3fD1 ARG 304 H 0.11 0.19 -0.29 -0.55 8.46 7.91 3f3fD1 ARG 304 HA -0.06 0.08 0.41 -0.75 4.34 4.01 3f3fD1 ARG 304 HB2 0.07 0.13 0.28 -0.04 1.90 2.34 3f3fD1 ARG 304 HB3 0.02 0.06 0.20 -0.04 1.80 2.04 3f3fD1 ARG 304 HG2 -0.01 -0.02 -0.04 -0.04 1.67 1.57 3f3fD1 ARG 304 HG3 0.02 0.01 0.09 -0.04 1.67 1.75 3f3fD1 ARG 304 HD2 0.03 -0.01 0.06 -0.04 3.22 3.26 3f3fD1 ARG 304 HD3 0.01 -0.03 0.03 -0.04 3.22 3.19 3f3fD1 GLU 305 H 0.01 0.37 -0.29 -0.55 8.60 8.15 3f3fD1 GLU 305 HA -0.03 0.06 0.54 -0.75 4.29 4.10 3f3fD1 GLU 305 HB2 0.03 0.10 0.07 -0.04 2.09 2.25 3f3fD1 GLU 305 HB3 0.00 -0.04 0.07 -0.04 1.99 1.98 3f3fD1 GLU 305 HG2 0.00 -0.01 -0.03 -0.04 2.34 2.26 3f3fD1 GLU 305 HG3 0.01 0.13 -0.02 -0.04 2.34 2.43 3f3fD1 TRP 306 H 0.08 0.40 -0.11 -0.55 7.97 7.79 3f3fD1 TRP 306 HA -0.09 -0.02 0.53 -0.75 4.62 4.29 3f3fD1 TRP 306 HB2 -0.13 0.09 0.26 -0.04 3.23 3.40 3f3fD1 TRP 306 HB3 -0.38 0.09 0.32 -0.04 3.23 3.23 3f3fD1 TRP 306 HD1 -0.02 0.01 0.05 -0.04 7.22 7.22 3f3fD1 TRP 306 HE1 0.10 0.33 -0.21 -0.04 10.20 10.38 3f3fD1 TRP 306 HE3 -0.31 0.04 -0.10 -0.04 7.59 7.18 3f3fD1 TRP 306 HZ2 0.24 -0.07 -0.27 -0.04 7.44 7.30 3f3fD1 TRP 306 HZ3 0.36 0.26 0.05 -0.04 7.13 7.75 3f3fD1 TRP 306 HH2 0.37 -0.01 -0.04 -0.04 7.19 7.47 3f3fD1 LYS 307 H -0.21 0.74 0.05 -0.55 8.42 8.45 3f3fD1 LYS 307 HA -0.15 0.07 0.40 -0.75 4.32 3.89 3f3fD1 LYS 307 HB2 -0.62 0.08 0.16 -0.04 1.87 1.46 3f3fD1 LYS 307 HB3 -0.21 -0.01 0.04 -0.04 1.79 1.58 3f3fD1 LYS 307 HG2 -0.03 -0.15 0.19 -0.04 1.46 1.43 3f3fD1 LYS 307 HG3 0.11 0.20 0.18 -0.04 1.46 1.90 3f3fD1 LYS 307 HD2 0.06 0.10 0.10 -0.04 1.69 1.91 3f3fD1 LYS 307 HD3 -0.05 -0.18 0.05 -0.04 1.68 1.47 3f3fD1 LYS 307 HE2 0.03 -0.09 0.17 -0.04 2.99 3.05 3f3fD1 LYS 307 HE3 0.12 0.41 0.30 -0.04 2.99 3.78 3f3fD1 ASN 308 H -0.14 0.14 -0.99 -0.55 8.53 6.99 3f3fD1 ASN 308 HA -0.10 0.04 0.47 -0.75 4.76 4.42 3f3fD1 ASN 308 HB2 -0.07 0.08 0.23 -0.04 2.88 3.07 3f3fD1 ASN 308 HB3 -0.08 0.03 0.20 -0.04 2.79 2.89 3f3fD1 ASN 308 HD21 -0.03 -0.06 0.01 -0.04 7.03 6.91 3f3fD1 ASN 308 HD22 -0.04 0.04 0.03 -0.04 7.74 7.73 3f3fD1 LEU 309 H -0.18 0.50 0.14 -0.55 8.37 8.29 3f3fD1 LEU 309 HA -0.12 -0.04 0.40 -0.75 4.35 3.84 3f3fD1 LEU 309 HB2 -0.33 0.11 0.09 -0.04 1.64 1.46 3f3fD1 LEU 309 HB3 -0.15 -0.06 0.11 -0.04 1.64 1.50 3f3fD1 LEU 309 HG -0.14 0.32 0.27 -0.04 1.64 2.04 3f3fD1 LEU 309 HD13 -0.07 -0.02 0.04 -0.04 0.93 0.84 3f3fD1 LEU 309 HD23 -0.06 -0.05 0.06 -0.04 0.89 0.79 3f3fD1 VAL 310 H -0.45 0.52 -0.37 -0.55 8.24 7.39 3f3fD1 VAL 310 HA -0.33 -0.01 0.44 -0.75 4.13 3.48 3f3fD1 VAL 310 HB -0.39 0.16 0.07 -0.04 2.12 1.91 3f3fD1 VAL 310 HG13 -0.26 0.01 -0.22 -0.04 0.97 0.46 3f3fD1 VAL 310 HG23 -1.59 0.14 -0.03 -0.04 0.95 -0.57 3f3fD1 LEU 311 H -0.17 0.56 -0.12 -0.55 8.37 8.10 3f3fD1 LEU 311 HA -0.07 0.01 0.48 -0.75 4.35 4.03 3f3fD1 LEU 311 HB2 -0.07 0.15 0.23 -0.04 1.64 1.91 3f3fD1 LEU 311 HB3 -0.04 -0.12 0.05 -0.04 1.64 1.49 3f3fD1 LEU 311 HG -0.06 0.23 0.18 -0.04 1.64 1.94 3f3fD1 LEU 311 HD13 -0.03 -0.02 0.03 -0.04 0.93 0.86 3f3fD1 LEU 311 HD23 -0.01 -0.02 0.03 -0.04 0.89 0.85 3f3fD1 LYS 312 H -0.10 0.48 -0.25 -0.55 8.42 8.00 3f3fD1 LYS 312 HA -0.03 0.03 0.48 -0.75 4.32 4.04 3f3fD1 LYS 312 HB2 -0.06 0.05 0.06 -0.04 1.87 1.89 3f3fD1 LYS 312 HB3 -0.07 0.14 0.16 -0.04 1.79 1.98 3f3fD1 LYS 312 HG2 -0.02 -0.03 -0.13 -0.04 1.46 1.23 3f3fD1 LYS 312 HG3 -0.02 -0.03 0.04 -0.04 1.46 1.40 3f3fD1 LYS 312 HD2 -0.04 0.00 -0.02 -0.04 1.69 1.60 3f3fD1 LYS 312 HD3 -0.04 0.01 -0.01 -0.04 1.68 1.61 3f3fD1 LYS 312 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.90 3f3fD1 LYS 312 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.91 3f3fD1 LEU 313 H -0.09 0.61 -0.12 -0.55 8.37 8.23 3f3fD1 LEU 313 HA -0.00 -0.04 0.37 -0.75 4.35 3.92 3f3fD1 LEU 313 HB2 -0.09 0.19 0.19 -0.04 1.64 1.89 3f3fD1 LEU 313 HB3 -0.09 0.17 0.16 -0.04 1.64 1.84 3f3fD1 LEU 313 HG -0.00 -0.07 0.01 -0.04 1.64 1.54 3f3fD1 LEU 313 HD13 -0.06 0.02 -0.09 -0.04 0.93 0.76 3f3fD1 LEU 313 HD23 -0.00 -0.04 -0.19 -0.04 0.89 0.61 3f3fD1 SER 314 H -0.05 0.59 -0.17 -0.55 8.46 8.28 3f3fD1 SER 314 HA 0.01 -0.02 0.34 -0.75 4.49 4.06 3f3fD1 SER 314 HB2 -0.01 -0.09 -0.03 -0.04 3.95 3.78 3f3fD1 SER 314 HB3 -0.05 0.08 0.01 -0.04 3.93 3.92 3f3fD1 GLN 315 H 0.01 0.36 -0.57 -0.55 8.47 7.72 3f3fD1 GLN 315 HA 0.04 0.04 0.54 -0.75 4.36 4.22 3f3fD1 GLN 315 HB2 0.00 0.13 0.13 -0.04 2.15 2.36 3f3fD1 GLN 315 HB3 0.01 0.06 0.13 -0.04 2.02 2.18 3f3fD1 GLN 315 HG2 0.02 -0.03 -0.05 -0.04 2.40 2.29 3f3fD1 GLN 315 HG3 0.01 -0.04 0.02 -0.04 2.39 2.34 3f3fD1 GLN 315 HE21 -0.00 -0.05 -0.03 -0.04 6.97 6.84 3f3fD1 GLN 315 HE22 0.00 0.06 -0.11 -0.04 7.69 7.61 3f3fD1 ALA 316 H 0.03 0.65 0.04 -0.55 8.40 8.57 3f3fD1 ALA 316 HA 0.02 0.02 0.38 -0.75 4.34 4.01 3f3fD1 ALA 316 HB3 0.04 -0.01 0.08 -0.04 1.41 1.48 3f3fD1 PHE 317 H 0.19 0.58 -0.09 -0.55 8.34 8.47 3f3fD1 PHE 317 HA 0.01 -0.06 0.19 -0.75 4.62 4.01 3f3fD1 PHE 317 HB2 0.01 -0.04 0.02 -0.04 3.15 3.10 3f3fD1 PHE 317 HB3 0.01 0.09 -0.02 -0.04 3.06 3.09 3f3fD1 PHE 317 HD2 0.02 0.02 -0.32 -0.04 7.28 6.96 3f3fD1 PHE 317 HE2 0.02 -0.04 -0.05 -0.04 7.38 7.27 3f3fD1 PHE 317 HZ 0.02 0.01 -0.02 -0.04 7.32 7.29 3f3fD1 GLY 318 H 0.19 0.29 -0.63 -0.55 8.43 7.74 3f3fD1 GLY 318 HA2 0.20 -0.12 0.31 -0.51 4.01 3.90 3f3fD1 GLY 318 HA3 0.09 0.06 0.31 -0.51 4.01 3.96 3f3fD1 SER 319 H 0.02 0.49 -0.34 -0.55 8.46 8.07 3f3fD1 SER 319 HA -0.02 0.09 0.90 -0.75 4.49 4.70 3f3fD1 SER 319 HB2 -0.01 -0.07 0.10 -0.04 3.95 3.92 3f3fD1 SER 319 HB3 0.00 -0.04 0.00 -0.04 3.93 3.85 3f3fD1 SER 320 H -0.13 0.28 0.00 -0.55 8.46 8.07 3f3fD1 SER 320 HA -0.07 0.07 0.54 -0.75 4.49 4.27 3f3fD1 SER 320 HB2 -0.10 0.40 -0.35 -0.04 3.95 3.87 3f3fD1 SER 320 HB3 -0.26 0.01 -0.10 -0.04 3.93 3.53 3f3fD1 ALA 321 H -0.09 0.12 0.10 -0.55 8.40 7.99 3f3fD1 ALA 321 HA -0.06 0.03 0.40 -0.75 4.34 3.95 3f3fD1 ALA 321 HB3 -0.04 -0.00 0.11 -0.04 1.41 1.44 3f3fD1 THR 322 H -0.06 0.19 0.20 -0.55 8.28 8.07 3f3fD1 THR 322 HA -0.08 0.11 0.61 -0.75 4.39 4.28 3f3fD1 THR 322 HB -0.03 -0.02 0.28 -0.04 4.32 4.51 3f3fD1 THR 322 HG23 -0.01 -0.00 0.04 -0.04 1.22 1.20 3f3fD1 ASP 323 H -0.01 0.31 -0.03 -0.55 8.40 8.12 3f3fD1 ASP 323 HA 0.02 0.22 0.77 -0.75 4.63 4.89 3f3fD1 ASP 323 HB2 0.03 -0.13 0.14 -0.04 2.71 2.70 3f3fD1 ASP 323 HB3 0.03 0.13 0.17 -0.04 2.70 2.98 3f3fD1 ILE 324 H 0.04 0.28 -0.43 -0.55 8.25 7.59 3f3fD1 ILE 324 HA 0.15 0.18 0.69 -0.75 4.18 4.44 3f3fD1 ILE 324 HB 0.08 -0.06 -0.06 -0.04 1.89 1.81 3f3fD1 ILE 324 HG12 0.07 -0.17 -0.25 -0.04 1.49 1.10 3f3fD1 ILE 324 HG13 0.07 0.06 -0.16 -0.04 1.21 1.13 3f3fD1 ILE 324 HG23 0.19 0.03 -0.07 -0.04 0.93 1.04 3f3fD1 ILE 324 HD13 0.18 0.03 -0.16 -0.04 0.88 0.89 3f3fD1 SER 325 H 0.07 0.10 0.09 -0.55 8.46 8.18 3f3fD1 SER 325 HA 0.02 0.14 0.38 -0.75 4.49 4.28 3f3fD1 SER 325 HB2 -0.06 -0.13 0.13 -0.04 3.95 3.85 3f3fD1 SER 325 HB3 -0.05 -0.07 0.14 -0.04 3.93 3.91 3f3fD1 GLY 326 H -0.02 0.18 0.20 -0.55 8.43 8.24 3f3fD1 GLY 326 HA2 -0.02 0.17 0.44 -0.51 4.01 4.09 3f3fD1 GLY 326 HA3 -0.03 0.08 0.38 -0.51 4.01 3.92 3f3fD1 GLU 327 H -0.12 0.04 -0.15 -0.55 8.60 7.82 3f3fD1 GLU 327 HA -0.23 0.16 0.61 -0.75 4.29 4.08 3f3fD1 GLU 327 HB2 -0.27 -0.04 0.12 -0.04 2.09 1.86 3f3fD1 GLU 327 HB3 -0.78 0.09 -0.04 -0.04 1.99 1.22 3f3fD1 GLU 327 HG2 -0.19 0.03 0.04 -0.04 2.34 2.18 3f3fD1 GLU 327 HG3 -0.12 -0.03 -0.00 -0.04 2.34 2.14 3f3fD1 LEU 328 H -0.18 0.03 -0.11 -0.55 8.37 7.56 3f3fD1 LEU 328 HA -0.13 0.09 0.30 -0.75 4.35 3.85 3f3fD1 LEU 328 HB2 -0.06 -0.05 0.09 -0.04 1.64 1.58 3f3fD1 LEU 328 HB3 0.00 0.02 -0.08 -0.04 1.64 1.55 3f3fD1 LEU 328 HG 0.16 0.04 -0.00 -0.04 1.64 1.79 3f3fD1 LEU 328 HD13 0.41 0.01 -0.03 -0.04 0.93 1.28 3f3fD1 LEU 328 HD23 -0.02 0.00 -0.05 -0.04 0.89 0.78 3f3fD1 ARG 329 H -0.05 0.28 -0.81 -0.55 8.46 7.33 3f3fD1 ARG 329 HA 0.14 0.02 0.30 -0.75 4.34 4.05 3f3fD1 ARG 329 HB2 0.03 0.09 -0.01 -0.04 1.90 1.97 3f3fD1 ARG 329 HB3 0.01 0.20 0.11 -0.04 1.80 2.07 3f3fD1 ARG 329 HG2 0.03 0.01 -0.00 -0.04 1.67 1.67 3f3fD1 ARG 329 HG3 0.09 -0.03 -0.28 -0.04 1.67 1.42 3f3fD1 ARG 329 HD2 0.18 -0.06 -0.01 -0.04 3.22 3.29 3f3fD1 ARG 329 HD3 0.01 -0.05 -0.03 -0.04 3.22 3.11 3f3fD1 ASP 330 H -0.02 0.30 -0.02 -0.55 8.40 8.12 3f3fD1 ASP 330 HA 0.05 0.05 0.48 -0.75 4.63 4.46 3f3fD1 ASP 330 HB2 0.10 0.03 0.12 -0.04 2.71 2.92 3f3fD1 ASP 330 HB3 0.06 -0.02 0.08 -0.04 2.70 2.77 3f3fD1 TYR 331 H 0.01 0.64 -0.03 -0.55 8.29 8.36 3f3fD1 TYR 331 HA -0.51 -0.02 0.33 -0.75 4.56 3.61 3f3fD1 TYR 331 HB2 -0.50 0.05 0.01 -0.04 3.06 2.58 3f3fD1 TYR 331 HB3 -2.21 0.00 -0.01 -0.04 2.98 0.72 3f3fD1 TYR 331 HD2 0.02 -0.00 -0.05 -0.04 7.15 7.08 3f3fD1 TYR 331 HE2 0.11 0.04 -0.13 -0.04 6.85 6.82 3f3fD1 ILE 332 H -0.18 0.33 -0.82 -0.55 8.25 7.03 3f3fD1 ILE 332 HA -0.37 0.10 0.71 -0.75 4.18 3.86 3f3fD1 ILE 332 HB -0.16 0.21 0.07 -0.04 1.89 1.97 3f3fD1 ILE 332 HG12 0.01 -0.06 -0.08 -0.04 1.49 1.32 3f3fD1 ILE 332 HG13 -0.06 0.29 -0.00 -0.04 1.21 1.40 3f3fD1 ILE 332 HG23 -0.33 -0.03 -0.07 -0.04 0.93 0.46 3f3fD1 ILE 332 HD13 0.18 -0.04 -0.03 -0.04 0.88 0.95 3f3fD1 GLU 333 H -0.10 0.30 0.08 -0.55 8.60 8.33 3f3fD1 GLU 333 HA -0.20 0.09 0.45 -0.75 4.29 3.87 3f3fD1 GLU 333 HB2 0.01 0.00 0.24 -0.04 2.09 2.30 3f3fD1 GLU 333 HB3 0.02 -0.03 -0.00 -0.04 1.99 1.93 3f3fD1 GLU 333 HG2 0.20 0.02 -0.03 -0.04 2.34 2.49 3f3fD1 GLU 333 HG3 0.21 0.10 0.01 -0.04 2.34 2.62 3f3fD1 ASP 334 H -0.04 0.65 -0.00 -0.55 8.40 8.45 3f3fD1 ASP 334 HA 0.02 -0.01 0.33 -0.75 4.63 4.22 3f3fD1 ASP 334 HB2 0.00 0.08 -0.01 -0.04 2.71 2.74 3f3fD1 ASP 334 HB3 0.34 -0.00 -0.09 -0.04 2.70 2.91 3f3fD1 PHE 335 H -0.01 0.30 -0.49 -0.55 8.34 7.59 3f3fD1 PHE 335 HA 0.01 -0.00 0.31 -0.75 4.62 4.18 3f3fD1 PHE 335 HB2 -0.00 0.06 0.11 -0.04 3.15 3.28 3f3fD1 PHE 335 HB3 -0.10 0.14 0.09 -0.04 3.06 3.16 3f3fD1 PHE 335 HD2 0.10 -0.00 -0.13 -0.04 7.28 7.20 3f3fD1 PHE 335 HE2 0.05 -0.00 -0.16 -0.04 7.38 7.23 3f3fD1 PHE 335 HZ 0.07 0.01 -0.13 -0.04 7.32 7.22 3f3fD1 LEU 336 H -0.04 0.43 -0.39 -0.55 8.37 7.82 3f3fD1 LEU 336 HA -0.22 0.04 0.44 -0.75 4.35 3.86 3f3fD1 LEU 336 HB2 -0.13 0.12 0.16 -0.04 1.64 1.75 3f3fD1 LEU 336 HB3 -0.11 -0.06 0.00 -0.04 1.64 1.44 3f3fD1 LEU 336 HG -0.05 0.18 0.01 -0.04 1.64 1.74 3f3fD1 LEU 336 HD13 -0.36 -0.04 -0.14 -0.04 0.93 0.34 3f3fD1 LEU 336 HD23 -0.01 -0.02 -0.11 -0.04 0.89 0.71 3f3fD1 LEU 337 H -0.06 0.56 -0.07 -0.55 8.37 8.25 3f3fD1 LEU 337 HA -0.02 0.06 0.45 -0.75 4.35 4.08 3f3fD1 LEU 337 HB2 -0.01 0.06 0.15 -0.04 1.64 1.80 3f3fD1 LEU 337 HB3 0.00 -0.14 -0.02 -0.04 1.64 1.44 3f3fD1 LEU 337 HG -0.01 0.17 -0.25 -0.04 1.64 1.51 3f3fD1 LEU 337 HD13 0.00 -0.03 -0.08 -0.04 0.93 0.78 3f3fD1 LEU 337 HD23 0.01 -0.00 -0.06 -0.04 0.89 0.80 3f3fD1 VAL 338 H -0.06 0.76 -0.05 -0.55 8.24 8.34 3f3fD1 VAL 338 HA -0.04 -0.05 0.26 -0.75 4.13 3.54 3f3fD1 VAL 338 HB -0.17 0.14 0.07 -0.04 2.12 2.12 3f3fD1 VAL 338 HG13 -0.21 0.00 -0.24 -0.04 0.97 0.48 3f3fD1 VAL 338 HG23 0.10 -0.01 -0.15 -0.04 0.95 0.85 3f3fD1 ILE 339 H -0.30 0.37 -0.35 -0.55 8.25 7.43 3f3fD1 ILE 339 HA -0.45 0.07 0.33 -0.75 4.18 3.37 3f3fD1 ILE 339 HB -0.22 0.06 0.02 -0.04 1.89 1.71 3f3fD1 ILE 339 HG12 -0.48 -0.05 -0.05 -0.04 1.49 0.86 3f3fD1 ILE 339 HG13 -0.75 0.36 0.10 -0.04 1.21 0.88 3f3fD1 ILE 339 HG23 0.22 -0.01 -0.07 -0.04 0.93 1.03 3f3fD1 ILE 339 HD13 -0.69 -0.04 -0.10 -0.04 0.88 0.01 3f3fD1 GLY 340 H -0.04 0.24 -0.51 -0.55 8.43 7.58 3f3fD1 GLY 340 HA2 0.07 0.07 0.53 -0.51 4.01 4.17 3f3fD1 GLY 340 HA3 0.02 -0.07 0.27 -0.51 4.01 3.72 3f3fD1 GLY 341 H 0.11 0.28 -0.39 -0.55 8.43 7.88 3f3fD1 GLY 341 HA2 0.30 -0.00 -0.01 -0.51 4.01 3.79 3f3fD1 GLY 341 HA3 0.35 0.29 0.42 -0.51 4.01 4.56 3f3fD1 ASN 342 H 0.10 0.46 -0.07 -0.55 8.53 8.47 3f3fD1 ASN 342 HA 0.16 0.06 0.36 -0.75 4.76 4.59 3f3fD1 ASN 342 HB2 0.06 0.13 0.04 -0.04 2.88 3.06 3f3fD1 ASN 342 HB3 0.03 -0.09 -0.03 -0.04 2.79 2.67 3f3fD1 ASN 342 HD21 0.05 0.01 -0.00 -0.04 7.03 7.05 3f3fD1 ASN 342 HD22 0.10 0.10 0.09 -0.04 7.74 7.99 3f3fD1 GLN 343 H 0.13 0.18 0.22 -0.55 8.47 8.45 3f3fD1 GLN 343 HA 0.24 0.12 0.32 -0.75 4.36 4.29 3f3fD1 GLN 343 HB2 0.01 -0.08 0.12 -0.04 2.15 2.15 3f3fD1 GLN 343 HB3 0.05 0.02 -0.01 -0.04 2.02 2.03 3f3fD1 GLN 343 HG2 -0.61 0.07 0.07 -0.04 2.40 1.89 3f3fD1 GLN 343 HG3 -0.24 0.04 0.14 -0.04 2.39 2.28 3f3fD1 GLN 343 HE21 -0.19 -0.02 -0.00 -0.04 6.97 6.72 3f3fD1 GLN 343 HE22 -0.82 0.05 0.02 -0.04 7.69 6.90 3f3fD1 ARG 344 H 0.05 0.09 -0.14 -0.55 8.46 7.91 3f3fD1 ARG 344 HA 0.02 0.10 0.30 -0.75 4.34 4.01 3f3fD1 ARG 344 HB2 0.02 0.01 0.06 -0.04 1.90 1.95 3f3fD1 ARG 344 HB3 0.00 -0.04 -0.03 -0.04 1.80 1.69 3f3fD1 ARG 344 HG2 -0.01 0.01 -0.06 -0.04 1.67 1.57 3f3fD1 ARG 344 HG3 -0.03 0.02 -0.14 -0.04 1.67 1.47 3f3fD1 ARG 344 HD2 0.00 0.01 0.02 -0.04 3.22 3.22 3f3fD1 ARG 344 HD3 0.01 -0.00 -0.01 -0.04 3.22 3.18 3f3fD1 LYS 345 H -0.01 0.08 -0.45 -0.55 8.42 7.49 3f3fD1 LYS 345 HA -0.18 0.05 0.47 -0.75 4.32 3.91 3f3fD1 LYS 345 HB2 -0.02 -0.02 -0.03 -0.04 1.87 1.76 3f3fD1 LYS 345 HB3 -0.05 0.07 -0.17 -0.04 1.79 1.60 3f3fD1 LYS 345 HG2 -0.03 -0.01 -0.03 -0.04 1.46 1.35 3f3fD1 LYS 345 HG3 -0.15 -0.00 -0.03 -0.04 1.46 1.24 3f3fD1 LYS 345 HD2 -0.12 -0.00 -0.20 -0.04 1.69 1.33 3f3fD1 LYS 345 HD3 -0.04 -0.01 -0.10 -0.04 1.68 1.49 3f3fD1 LYS 345 HE2 -0.03 -0.01 -0.06 -0.04 2.99 2.85 3f3fD1 LYS 345 HE3 -0.13 0.00 -0.06 -0.04 2.99 2.76 3f3fD1 ILE 346 H -0.02 0.65 -0.10 -0.55 8.25 8.23 3f3fD1 ILE 346 HA -0.09 0.00 0.23 -0.75 4.18 3.57 3f3fD1 ILE 346 HB -0.18 0.06 -0.02 -0.04 1.89 1.71 3f3fD1 ILE 346 HG12 -0.04 -0.01 -0.07 -0.04 1.49 1.32 3f3fD1 ILE 346 HG13 0.03 0.14 -0.22 -0.04 1.21 1.12 3f3fD1 ILE 346 HG23 -0.54 -0.02 -0.16 -0.04 0.93 0.16 3f3fD1 ILE 346 HD13 0.14 -0.00 -0.27 -0.04 0.88 0.70 3f3fD1 LEU 347 H -0.07 0.37 -0.54 -0.55 8.37 7.59 3f3fD1 LEU 347 HA -0.10 0.02 0.46 -0.75 4.35 3.97 3f3fD1 LEU 347 HB2 0.01 0.11 0.04 -0.04 1.64 1.76 3f3fD1 LEU 347 HB3 0.01 0.00 -0.08 -0.04 1.64 1.53 3f3fD1 LEU 347 HG 0.26 0.01 -0.11 -0.04 1.64 1.76 3f3fD1 LEU 347 HD13 0.14 -0.03 -0.11 -0.04 0.93 0.89 3f3fD1 LEU 347 HD23 0.13 -0.02 -0.17 -0.04 0.89 0.79 3f3fD1 GLN 348 H -0.14 0.25 -0.13 -0.55 8.47 7.90 3f3fD1 GLN 348 HA -0.13 0.03 0.38 -0.75 4.36 3.89 3f3fD1 GLN 348 HB2 -0.23 0.08 0.16 -0.04 2.15 2.12 3f3fD1 GLN 348 HB3 -0.55 0.05 0.17 -0.04 2.02 1.65 3f3fD1 GLN 348 HG2 -0.65 -0.03 -0.19 -0.04 2.40 1.49 3f3fD1 GLN 348 HG3 -0.21 -0.00 0.02 -0.04 2.39 2.15 3f3fD1 GLN 348 HE21 -0.10 -0.05 -0.04 -0.04 6.97 6.73 3f3fD1 GLN 348 HE22 -0.11 0.03 -0.02 -0.04 7.69 7.54 3f3fD1 TYR 349 H -0.17 0.44 -0.23 -0.55 8.29 7.78 3f3fD1 TYR 349 HA -0.05 0.12 0.64 -0.75 4.56 4.51 3f3fD1 TYR 349 HB2 -0.06 0.07 -0.03 -0.04 3.06 3.00 3f3fD1 TYR 349 HB3 -0.04 -0.06 0.12 -0.04 2.98 2.96 3f3fD1 TYR 349 HD2 -0.04 0.07 -0.13 -0.04 7.15 7.01 3f3fD1 TYR 349 HE2 -0.07 -0.05 -0.13 -0.04 6.85 6.56 3f3fD1 SER 350 H -0.03 0.50 -0.68 -0.55 8.46 7.70 3f3fD1 SER 350 HA -0.06 0.04 0.84 -0.75 4.49 4.56 3f3fD1 SER 350 HB2 -0.07 0.21 0.08 -0.04 3.95 4.13 3f3fD1 SER 350 HB3 -0.11 -0.14 -0.08 -0.04 3.93 3.57 3f3fD1 ARG 351 H -0.11 0.09 0.11 -0.55 8.46 8.00 3f3fD1 ARG 351 HA -0.06 0.20 0.60 -0.75 4.34 4.32 3f3fD1 ARG 351 HB2 -0.07 0.03 -0.01 -0.04 1.90 1.82 3f3fD1 ARG 351 HB3 -0.12 -0.04 0.07 -0.04 1.80 1.68 3f3fD1 ARG 351 HG2 -0.10 -0.03 -0.22 -0.04 1.67 1.27 3f3fD1 ARG 351 HG3 -0.07 0.03 0.03 -0.04 1.67 1.61 3f3fD1 ARG 351 HD2 -0.08 0.01 -0.04 -0.04 3.22 3.06 3f3fD1 ARG 351 HD3 -0.08 0.01 -0.06 -0.04 3.22 3.04 3f3fD1 THR 352 H -0.27 0.07 0.06 -0.55 8.28 7.60 3f3fD1 THR 352 HA -0.16 0.32 0.84 -0.75 4.39 4.64 3f3fD1 THR 352 HB -0.86 -0.03 0.06 -0.04 4.32 3.44 3f3fD1 THR 352 HG23 -0.24 0.02 -0.19 -0.04 1.22 0.77 3f3fD1 TRP 353 H 0.14 0.30 0.08 -0.55 7.97 7.95 3f3fD1 TRP 353 HA 0.01 0.17 0.29 -0.75 4.62 4.33 3f3fD1 TRP 353 HB2 0.12 -0.03 -0.13 -0.04 3.23 3.15 3f3fD1 TRP 353 HB3 0.04 0.42 0.01 -0.04 3.23 3.66 3f3fD1 TRP 353 HD1 0.02 0.18 -0.02 -0.04 7.22 7.36 3f3fD1 TRP 353 HE1 0.03 -0.09 0.02 -0.04 10.20 10.12 3f3fD1 TRP 353 HE3 0.20 -0.02 -0.33 -0.04 7.59 7.40 3f3fD1 TRP 353 HZ2 0.10 -0.01 0.01 -0.04 7.44 7.50 3f3fD1 TRP 353 HZ3 0.06 0.04 -0.14 -0.04 7.13 7.04 3f3fD1 TRP 353 HH2 0.40 0.01 -0.17 -0.04 7.19 7.39 3f3fD1 TYR 354 H -1.56 0.07 -0.28 -0.55 8.29 5.97 3f3fD1 TYR 354 HA -0.31 0.09 0.41 -0.75 4.56 4.00 3f3fD1 TYR 354 HB2 -0.85 0.09 0.01 -0.04 3.06 2.27 3f3fD1 TYR 354 HB3 -1.85 0.01 0.00 -0.04 2.98 1.11 3f3fD1 TYR 354 HD2 -1.29 0.04 -0.10 -0.04 7.15 5.76 3f3fD1 TYR 354 HE2 -0.19 0.03 -0.02 -0.04 6.85 6.63 3f3fD1 GLU 355 H -0.52 0.38 -0.31 -0.55 8.60 7.59 3f3fD1 GLU 355 HA -0.14 0.16 0.46 -0.75 4.29 4.02 3f3fD1 GLU 355 HB2 -0.22 0.02 0.14 -0.04 2.09 1.99 3f3fD1 GLU 355 HB3 -0.14 0.10 0.02 -0.04 1.99 1.92 3f3fD1 GLU 355 HG2 -0.23 0.12 -0.05 -0.04 2.34 2.14 3f3fD1 GLU 355 HG3 -0.56 -0.12 0.04 -0.04 2.34 1.67 3f3fD1 SER 356 H -0.11 0.28 -0.11 -0.55 8.46 7.97 3f3fD1 SER 356 HA -0.32 0.12 0.28 -0.75 4.49 3.82 3f3fD1 SER 356 HB2 0.17 0.05 0.17 -0.04 3.95 4.30 3f3fD1 SER 356 HB3 -0.17 -0.03 -0.04 -0.04 3.93 3.64 3f3fD1 PHE 357 H 0.34 0.63 0.00 -0.55 8.34 8.76 3f3fD1 PHE 357 HA 0.42 -0.04 0.21 -0.75 4.62 4.46 3f3fD1 PHE 357 HB2 0.53 0.03 0.00 -0.04 3.15 3.67 3f3fD1 PHE 357 HB3 0.34 0.03 0.01 -0.04 3.06 3.40 3f3fD1 PHE 357 HD2 0.48 0.02 -0.24 -0.04 7.28 7.50 3f3fD1 PHE 357 HE2 0.32 0.03 -0.03 -0.04 7.38 7.66 3f3fD1 PHE 357 HZ 0.26 0.00 -0.02 -0.04 7.32 7.52 3f3fD1 CYS 358 H 0.18 0.38 -0.52 -0.55 8.50 8.00 3f3fD1 CYS 358 HA 0.15 -0.05 0.36 -0.75 4.58 4.28 3f3fD1 CYS 358 HB2 0.06 -0.01 0.12 -0.04 2.97 3.09 3f3fD1 CYS 358 HB3 -0.01 0.15 0.17 -0.04 2.97 3.24 3f3fD1 GLY 359 H -0.08 0.63 -0.04 -0.55 8.43 8.39 3f3fD1 GLY 359 HA2 0.11 0.07 0.42 -0.51 4.01 4.11 3f3fD1 GLY 359 HA3 -0.06 0.02 0.34 -0.51 4.01 3.80 3f3fD1 PHE 360 H -0.37 0.67 -0.10 -0.55 8.34 7.99 3f3fD1 PHE 360 HA -0.17 -0.05 0.31 -0.75 4.62 3.95 3f3fD1 PHE 360 HB2 -0.86 0.18 0.07 -0.04 3.15 2.49 3f3fD1 PHE 360 HB3 -2.07 -0.08 -0.04 -0.04 3.06 0.83 3f3fD1 PHE 360 HD2 -0.21 -0.02 -0.10 -0.04 7.28 6.91 3f3fD1 PHE 360 HE2 -0.02 -0.03 -0.06 -0.04 7.38 7.24 3f3fD1 PHE 360 HZ -0.01 -0.01 -0.12 -0.04 7.32 7.14 3f3fD1 LEU 361 H -0.15 0.41 -0.33 -0.55 8.37 7.75 3f3fD1 LEU 361 HA 0.04 0.02 0.29 -0.75 4.35 3.95 3f3fD1 LEU 361 HB2 0.00 0.21 0.08 -0.04 1.64 1.90 3f3fD1 LEU 361 HB3 0.12 -0.09 -0.06 -0.04 1.64 1.57 3f3fD1 LEU 361 HG -0.20 0.04 -0.01 -0.04 1.64 1.43 3f3fD1 LEU 361 HD13 0.20 -0.01 -0.08 -0.04 0.93 1.00 3f3fD1 LEU 361 HD23 0.16 -0.02 -0.09 -0.04 0.89 0.90 3f3fD1 LEU 362 H -0.11 0.45 -0.18 -0.55 8.37 8.00 3f3fD1 LEU 362 HA -0.23 0.00 0.52 -0.75 4.35 3.90 3f3fD1 LEU 362 HB2 -0.51 0.08 0.15 -0.04 1.64 1.31 3f3fD1 LEU 362 HB3 -1.21 -0.04 -0.03 -0.04 1.64 0.32 3f3fD1 LEU 362 HG -0.15 0.07 -0.02 -0.04 1.64 1.51 3f3fD1 LEU 362 HD13 -0.19 0.01 -0.15 -0.04 0.93 0.56 3f3fD1 LEU 362 HD23 -0.27 -0.03 -0.02 -0.04 0.89 0.53 3f3fD1 TYR 363 H 0.07 0.57 -0.01 -0.55 8.29 8.37 3f3fD1 TYR 363 HA 0.51 0.22 0.95 -0.75 4.56 5.49 3f3fD1 TYR 363 HB2 0.17 -0.08 -0.07 -0.04 3.06 3.03 3f3fD1 TYR 363 HB3 0.28 0.11 -0.19 -0.04 2.98 3.14 3f3fD1 TYR 363 HD2 0.27 0.08 -0.01 -0.04 7.15 7.45 3f3fD1 TYR 363 HE2 -0.03 0.00 -0.09 -0.04 6.85 6.69 3f3fD1 TYR 364 H 0.35 0.30 -0.01 -0.55 8.29 8.39 3f3fD1 TYR 364 HA 0.24 0.16 0.65 -0.75 4.56 4.85 3f3fD1 TYR 364 HB2 0.25 -0.04 0.14 -0.04 3.06 3.37 3f3fD1 TYR 364 HB3 0.16 0.02 0.31 -0.04 2.98 3.43 3f3fD1 TYR 364 HD2 0.24 0.21 0.11 -0.04 7.15 7.67 3f3fD1 TYR 364 HE2 0.10 -0.08 0.01 -0.04 6.85 6.84 3f3fD1 ILE 365 H 0.55 0.17 0.11 -0.55 8.25 8.54 3f3fD1 ILE 365 HA 0.12 0.28 0.88 -0.75 4.18 4.70 3f3fD1 ILE 365 HB 0.36 -0.08 0.13 -0.04 1.89 2.26 3f3fD1 ILE 365 HG12 -0.16 0.12 -0.09 -0.04 1.49 1.33 3f3fD1 ILE 365 HG13 -0.79 -0.04 -0.29 -0.04 1.21 0.06 3f3fD1 ILE 365 HG23 0.06 -0.04 -0.15 -0.04 0.93 0.76 3f3fD1 ILE 365 HD13 0.03 -0.02 -0.03 -0.04 0.88 0.82 3f3fD1 PRO 366 HA -0.00 0.16 0.57 -0.51 4.44 4.66 3f3fD1 PRO 366 HB2 -0.19 -0.15 0.18 -0.04 2.28 2.08 3f3fD1 PRO 366 HB3 -0.35 0.37 0.11 -0.04 2.02 2.11 3f3fD1 PRO 366 HG2 -0.08 -0.14 0.07 -0.04 2.03 1.84 3f3fD1 PRO 366 HG3 -0.36 0.04 0.05 -0.04 2.03 1.72 3f3fD1 PRO 366 HD2 0.10 0.01 0.11 -0.04 3.68 3.86 3f3fD1 PRO 366 HD3 0.04 0.35 -0.03 -0.04 3.65 3.97 3f3fD1 SER 367 H 0.10 0.63 -0.01 -0.55 8.46 8.64 3f3fD1 SER 367 HA -0.10 0.02 0.96 -0.75 4.49 4.62 3f3fD1 SER 367 HB2 -0.03 0.10 -0.10 -0.04 3.95 3.88 3f3fD1 SER 367 HB3 -0.01 0.09 0.00 -0.04 3.93 3.97 3f3fD1 LEU 368 H -0.14 0.13 0.20 -0.55 8.37 8.02 3f3fD1 LEU 368 HA -0.01 0.13 0.52 -0.75 4.35 4.24 3f3fD1 LEU 368 HB2 -0.12 0.02 0.14 -0.04 1.64 1.63 3f3fD1 LEU 368 HB3 -0.05 0.11 0.14 -0.04 1.64 1.79 3f3fD1 LEU 368 HG -0.33 -0.11 0.03 -0.04 1.64 1.20 3f3fD1 LEU 368 HD13 -0.13 0.07 0.04 -0.04 0.93 0.86 3f3fD1 LEU 368 HD23 0.18 0.02 0.02 -0.04 0.89 1.08 3f3fD1 GLU 369 H -0.08 0.02 -0.40 -0.55 8.60 7.59 3f3fD1 GLU 369 HA -0.06 0.17 0.50 -0.75 4.29 4.15 3f3fD1 GLU 369 HB2 -0.05 0.02 0.07 -0.04 2.09 2.09 3f3fD1 GLU 369 HB3 -0.06 -0.03 0.01 -0.04 1.99 1.87 3f3fD1 GLU 369 HG2 -0.04 0.01 0.00 -0.04 2.34 2.27 3f3fD1 GLU 369 HG3 -0.06 0.01 -0.05 -0.04 2.34 2.19 3f3fD1 LEU 370 H -0.17 0.37 -0.39 -0.55 8.37 7.63 3f3fD1 LEU 370 HA -0.25 0.21 0.93 -0.75 4.35 4.49 3f3fD1 LEU 370 HB2 -0.60 0.23 0.09 -0.04 1.64 1.32 3f3fD1 LEU 370 HB3 -1.05 -0.07 0.13 -0.04 1.64 0.60 3f3fD1 LEU 370 HG -0.14 -0.08 -0.20 -0.04 1.64 1.18 3f3fD1 LEU 370 HD13 0.03 0.02 -0.00 -0.04 0.93 0.94 3f3fD1 LEU 370 HD23 -0.15 0.01 0.00 -0.04 0.89 0.72 3f3fD1 SER 371 H -0.09 0.32 -0.21 -0.55 8.46 7.95 3f3fD1 SER 371 HA 0.20 0.03 0.38 -0.75 4.49 4.34 3f3fD1 SER 371 HB2 0.50 0.03 0.02 -0.04 3.95 4.45 3f3fD1 SER 371 HB3 0.27 -0.02 0.15 -0.04 3.93 4.30 3f3fD1 ALA 372 H 0.00 0.19 -0.29 -0.55 8.40 7.76 3f3fD1 ALA 372 HA 0.07 0.10 0.34 -0.75 4.34 4.09 3f3fD1 ALA 372 HB3 -0.01 0.02 0.03 -0.04 1.41 1.41 3f3fD1 GLU 373 H -0.11 0.17 -0.27 -0.55 8.60 7.83 3f3fD1 GLU 373 HA -0.02 0.05 0.51 -0.75 4.29 4.07 3f3fD1 GLU 373 HB2 -0.24 0.10 0.17 -0.04 2.09 2.07 3f3fD1 GLU 373 HB3 -0.15 -0.01 -0.04 -0.04 1.99 1.75 3f3fD1 GLU 373 HG2 -0.07 -0.02 0.00 -0.04 2.34 2.22 3f3fD1 GLU 373 HG3 -0.09 0.01 0.03 -0.04 2.34 2.25 3f3fD1 TYR 374 H -0.16 0.68 0.03 -0.55 8.29 8.29 3f3fD1 TYR 374 HA -0.38 -0.01 0.36 -0.75 4.56 3.78 3f3fD1 TYR 374 HB2 0.10 0.04 0.16 -0.04 3.06 3.32 3f3fD1 TYR 374 HB3 0.17 -0.02 -0.03 -0.04 2.98 3.06 3f3fD1 TYR 374 HD2 -0.57 -0.04 -0.08 -0.04 7.15 6.43 3f3fD1 TYR 374 HE2 -0.23 0.02 -0.02 -0.04 6.85 6.58 3f3fD1 LEU 375 H 0.43 0.84 -0.10 -0.55 8.37 9.00 3f3fD1 LEU 375 HA 0.50 -0.04 0.34 -0.75 4.35 4.40 3f3fD1 LEU 375 HB2 0.31 0.04 0.05 -0.04 1.64 1.99 3f3fD1 LEU 375 HB3 0.16 0.12 0.07 -0.04 1.64 1.95 3f3fD1 LEU 375 HG -0.02 -0.04 -0.16 -0.04 1.64 1.38 3f3fD1 LEU 375 HD13 -0.11 -0.03 -0.02 -0.04 0.93 0.73 3f3fD1 LEU 375 HD23 -0.05 0.01 -0.07 -0.04 0.89 0.74 3f3fD1 GLN 376 H 0.13 0.41 -0.26 -0.55 8.47 8.20 3f3fD1 GLN 376 HA 0.05 0.01 0.36 -0.75 4.36 4.03 3f3fD1 GLN 376 HB2 0.04 0.10 0.15 -0.04 2.15 2.40 3f3fD1 GLN 376 HB3 0.04 0.07 0.17 -0.04 2.02 2.25 3f3fD1 GLN 376 HG2 0.03 -0.04 -0.09 -0.04 2.40 2.26 3f3fD1 GLN 376 HG3 0.01 -0.02 0.00 -0.04 2.39 2.35 3f3fD1 GLN 376 HE21 -0.00 -0.03 -0.03 -0.04 6.97 6.87 3f3fD1 GLN 376 HE22 0.00 0.01 -0.02 -0.04 7.69 7.64 3f3fD1 MET 377 H 0.11 0.63 -0.05 -0.55 8.47 8.61 3f3fD1 MET 377 HA 0.09 0.01 0.41 -0.75 4.52 4.28 3f3fD1 MET 377 HB2 0.24 0.06 0.02 -0.04 2.15 2.43 3f3fD1 MET 377 HB3 0.14 -0.05 0.00 -0.04 2.03 2.08 3f3fD1 MET 377 HG2 0.01 -0.08 0.03 -0.04 2.63 2.55 3f3fD1 MET 377 HG3 -0.01 0.52 0.08 -0.04 2.56 3.11 3f3fD1 MET 377 HE3 -0.03 -0.01 -0.04 -0.04 2.10 1.97 3f3fD1 SER 378 H 0.35 0.65 -0.15 -0.55 8.46 8.76 3f3fD1 SER 378 HA 0.26 -0.00 0.40 -0.75 4.49 4.39 3f3fD1 SER 378 HB2 0.46 0.10 0.12 -0.04 3.95 4.59 3f3fD1 SER 378 HB3 0.45 -0.04 0.16 -0.04 3.93 4.46 3f3fD1 LEU 379 H 0.17 0.59 -0.17 -0.55 8.37 8.42 3f3fD1 LEU 379 HA 0.11 0.23 0.49 -0.75 4.35 4.42 3f3fD1 LEU 379 HB2 0.01 0.14 0.09 -0.04 1.64 1.83 3f3fD1 LEU 379 HB3 -0.05 -0.10 0.02 -0.04 1.64 1.48 3f3fD1 LEU 379 HG -0.04 0.05 0.03 -0.04 1.64 1.65 3f3fD1 LEU 379 HD13 -0.19 -0.02 -0.07 -0.04 0.93 0.60 3f3fD1 LEU 379 HD23 -0.48 -0.01 -0.01 -0.04 0.89 0.34 3f3fD1 GLU 380 H 0.09 0.37 -0.35 -0.55 8.60 8.16 3f3fD1 GLU 380 HA 0.03 -0.00 0.42 -0.75 4.29 3.99 3f3fD1 GLU 380 HB2 0.06 0.15 0.13 -0.04 2.09 2.39 3f3fD1 GLU 380 HB3 0.04 -0.07 0.00 -0.04 1.99 1.91 3f3fD1 GLU 380 HG2 0.02 -0.06 0.00 -0.04 2.34 2.26 3f3fD1 GLU 380 HG3 0.04 0.28 0.02 -0.04 2.34 2.64 3f3fD1 ALA 381 H 0.09 0.26 -0.40 -0.55 8.40 7.81 3f3fD1 ALA 381 HA 0.04 0.03 0.52 -0.75 4.34 4.17 3f3fD1 ALA 381 HB3 0.06 0.03 0.05 -0.04 1.41 1.50 3f3fD1 ASN 382 H 0.11 0.54 0.01 -0.55 8.53 8.64 3f3fD1 ASN 382 HA 0.04 0.11 0.78 -0.75 4.76 4.94 3f3fD1 ASN 382 HB2 0.12 -0.30 0.04 -0.04 2.88 2.70 3f3fD1 ASN 382 HB3 0.04 0.06 0.06 -0.04 2.79 2.90 3f3fD1 ASN 382 HD21 -0.02 0.26 -0.14 -0.04 7.03 7.09 3f3fD1 ASN 382 HD22 -0.01 -0.02 -0.05 -0.04 7.74 7.62 3f3fD1 VAL 383 H 0.04 0.10 0.04 -0.55 8.24 7.87 3f3fD1 VAL 383 HA 0.01 0.17 0.44 -0.75 4.13 3.99 3f3fD1 VAL 383 HB 0.01 -0.03 -0.02 -0.04 2.12 2.04 3f3fD1 VAL 383 HG13 -0.03 0.01 0.11 -0.04 0.97 1.02 3f3fD1 VAL 383 HG23 0.01 0.03 0.04 -0.04 0.95 0.98 3f3fD1 VAL 384 H -0.08 0.13 0.15 -0.55 8.24 7.90 3f3fD1 VAL 384 HA 0.04 0.01 0.47 -0.75 4.13 3.89 3f3fD1 VAL 384 HB -0.10 0.01 0.00 -0.04 2.12 1.98 3f3fD1 VAL 384 HG13 -0.18 0.01 -0.14 -0.04 0.97 0.61 3f3fD1 VAL 384 HG23 -0.29 0.02 0.06 -0.04 0.95 0.70 3f3fD1 ASP 385 H 0.14 0.09 0.17 -0.55 8.40 8.25 3f3fD1 ASP 385 HA 0.01 0.15 0.64 -0.75 4.63 4.68 3f3fD1 ASP 385 HB2 0.06 0.13 0.13 -0.04 2.71 2.99 3f3fD1 ASP 385 HB3 0.02 -0.06 0.25 -0.04 2.70 2.87 3f3fD1 ILE 386 H -0.02 0.25 0.14 -0.55 8.25 8.08 3f3fD1 ILE 386 HA -0.05 0.14 0.38 -0.75 4.18 3.89 3f3fD1 ILE 386 HB -0.02 0.01 0.02 -0.04 1.89 1.86 3f3fD1 ILE 386 HG12 -0.04 -0.01 -0.05 -0.04 1.49 1.35 3f3fD1 ILE 386 HG13 -0.03 0.03 0.11 -0.04 1.21 1.28 3f3fD1 ILE 386 HG23 -0.03 0.01 0.06 -0.04 0.93 0.93 3f3fD1 ILE 386 HD13 -0.02 0.01 0.01 -0.04 0.88 0.84 3f3fD1 THR 387 H -0.01 -0.02 -0.57 -0.55 8.28 7.13 3f3fD1 THR 387 HA 0.02 0.09 0.42 -0.75 4.39 4.17 3f3fD1 THR 387 HB 0.02 -0.06 0.07 -0.04 4.32 4.30 3f3fD1 THR 387 HG23 0.07 -0.00 -0.20 -0.04 1.22 1.05 3f3fD1 ASN 388 H -0.05 0.14 -0.02 -0.55 8.53 8.05 3f3fD1 ASN 388 HA 0.14 0.22 0.87 -0.75 4.76 5.24 3f3fD1 ASN 388 HB2 0.17 -0.09 0.10 -0.04 2.88 3.02 3f3fD1 ASN 388 HB3 0.25 0.07 0.03 -0.04 2.79 3.10 3f3fD1 ASN 388 HD21 -0.09 0.00 0.06 -0.04 7.03 6.97 3f3fD1 ASN 388 HD22 0.12 0.03 0.02 -0.04 7.74 7.86 3f3fD1 ASP 389 H 0.04 0.16 0.14 -0.55 8.40 8.20 3f3fD1 ASP 389 HA -0.03 0.20 0.50 -0.75 4.63 4.53 3f3fD1 ASP 389 HB2 0.01 -0.01 0.01 -0.04 2.71 2.68 3f3fD1 ASP 389 HB3 0.01 0.04 0.09 -0.04 2.70 2.80 3f3fD1 TRP 390 H -0.02 0.02 -0.20 -0.55 7.97 7.22 3f3fD1 TRP 390 HA 0.01 0.24 0.72 -0.75 4.62 4.84 3f3fD1 TRP 390 HB2 0.04 0.03 0.02 -0.04 3.23 3.28 3f3fD1 TRP 390 HB3 -0.05 0.00 0.07 -0.04 3.23 3.21 3f3fD1 TRP 390 HD1 -0.08 -0.06 0.06 -0.04 7.22 7.10 3f3fD1 TRP 390 HE1 -0.02 0.03 0.00 -0.04 10.20 10.18 3f3fD1 TRP 390 HE3 0.20 -0.02 -0.42 -0.04 7.59 7.32 3f3fD1 TRP 390 HZ2 -0.29 -0.01 -0.13 -0.04 7.44 6.98 3f3fD1 TRP 390 HZ3 -0.10 0.02 -0.09 -0.04 7.13 6.91 3f3fD1 TRP 390 HH2 -2.03 -0.01 -0.05 -0.04 7.19 5.06 3f3fD1 GLU 391 H -1.10 0.11 -0.11 -0.55 8.60 6.96 3f3fD1 GLU 391 HA -0.24 0.05 0.33 -0.75 4.29 3.67 3f3fD1 GLU 391 HB2 -0.44 0.17 0.13 -0.04 2.09 1.90 3f3fD1 GLU 391 HB3 0.01 -0.02 -0.03 -0.04 1.99 1.92 3f3fD1 GLU 391 HG2 -0.39 -0.00 0.04 -0.04 2.34 1.95 3f3fD1 GLU 391 HG3 -2.35 -0.02 0.05 -0.04 2.34 -0.02 3f3fD1 GLN 392 H -0.13 0.19 -0.20 -0.55 8.47 7.78 3f3fD1 GLN 392 HA -0.15 0.01 0.34 -0.75 4.36 3.80 3f3fD1 GLN 392 HB2 -0.09 -0.01 0.02 -0.04 2.15 2.03 3f3fD1 GLN 392 HB3 -0.06 0.12 0.00 -0.04 2.02 2.04 3f3fD1 GLN 392 HG2 -0.07 0.03 -0.05 -0.04 2.40 2.27 3f3fD1 GLN 392 HG3 -0.07 0.03 -0.23 -0.04 2.39 2.08 3f3fD1 GLN 392 HE21 -0.14 0.02 -0.05 -0.04 6.97 6.76 3f3fD1 GLN 392 HE22 -0.10 0.01 -0.05 -0.04 7.69 7.51 3f3fD1 PRO 393 HA -0.00 0.07 0.40 -0.51 4.44 4.40 3f3fD1 PRO 393 HB2 0.12 0.06 0.06 -0.04 2.28 2.48 3f3fD1 PRO 393 HB3 0.03 -0.03 0.10 -0.04 2.02 2.09 3f3fD1 PRO 393 HG2 0.06 0.13 0.14 -0.04 2.03 2.32 3f3fD1 PRO 393 HG3 0.01 -0.01 0.09 -0.04 2.03 2.08 3f3fD1 PRO 393 HD2 0.06 0.10 -0.53 -0.04 3.68 3.27 3f3fD1 PRO 393 HD3 -0.02 0.02 -0.05 -0.04 3.65 3.56 3f3fD1 CYS 394 H 0.22 0.51 -0.29 -0.55 8.50 8.40 3f3fD1 CYS 394 HA 0.10 0.02 0.40 -0.75 4.58 4.35 3f3fD1 CYS 394 HB2 0.70 0.16 0.13 -0.04 2.97 3.92 3f3fD1 CYS 394 HB3 0.68 -0.05 -0.07 -0.04 2.97 3.49 3f3fD1 VAL 395 H -0.03 0.53 -0.05 -0.55 8.24 8.14 3f3fD1 VAL 395 HA -0.32 -0.02 0.36 -0.75 4.13 3.40 3f3fD1 VAL 395 HB -0.27 0.14 0.16 -0.04 2.12 2.11 3f3fD1 VAL 395 HG13 -0.27 -0.01 -0.17 -0.04 0.97 0.48 3f3fD1 VAL 395 HG23 -1.10 0.00 -0.02 -0.04 0.95 -0.21 3f3fD1 ASP 396 H -0.06 0.53 -0.30 -0.55 8.40 8.03 3f3fD1 ASP 396 HA -0.04 -0.03 0.30 -0.75 4.63 4.12 3f3fD1 ASP 396 HB2 -0.02 0.12 0.07 -0.04 2.71 2.83 3f3fD1 ASP 396 HB3 -0.02 0.25 -0.06 -0.04 2.70 2.83 3f3fD1 ILE 397 H 0.01 0.54 -0.17 -0.55 8.25 8.08 3f3fD1 ILE 397 HA 0.03 -0.04 0.15 -0.75 4.18 3.56 3f3fD1 ILE 397 HB -0.01 0.05 0.13 -0.04 1.89 2.02 3f3fD1 ILE 397 HG12 -0.00 -0.08 -0.04 -0.04 1.49 1.33 3f3fD1 ILE 397 HG13 0.01 0.30 0.04 -0.04 1.21 1.52 3f3fD1 ILE 397 HG23 0.12 -0.01 -0.28 -0.04 0.93 0.72 3f3fD1 ILE 397 HD13 -0.02 -0.06 -0.09 -0.04 0.88 0.67 3f3fD1 ILE 398 H -0.01 0.60 -0.08 -0.55 8.25 8.21 3f3fD1 ILE 398 HA 0.06 -0.01 0.29 -0.75 4.18 3.77 3f3fD1 ILE 398 HB -0.09 0.09 0.06 -0.04 1.89 1.91 3f3fD1 ILE 398 HG12 -0.17 -0.03 -0.01 -0.04 1.49 1.23 3f3fD1 ILE 398 HG13 -0.12 0.15 0.04 -0.04 1.21 1.24 3f3fD1 ILE 398 HG23 -0.07 -0.03 -0.16 -0.04 0.93 0.63 3f3fD1 ILE 398 HD13 -0.38 -0.04 -0.11 -0.04 0.88 0.32 3f3fD1 SER 399 H -0.00 0.52 -0.43 -0.55 8.46 8.00 3f3fD1 SER 399 HA 0.05 0.06 0.59 -0.75 4.49 4.43 3f3fD1 SER 399 HB2 0.00 -0.09 0.16 -0.04 3.95 3.99 3f3fD1 SER 399 HB3 -0.02 -0.03 0.06 -0.04 3.93 3.89 3f3fD1 GLY 400 H 0.12 0.63 -0.54 -0.55 8.43 8.10 3f3fD1 GLY 400 HA2 0.15 0.00 0.37 -0.51 4.01 4.02 3f3fD1 GLY 400 HA3 0.06 0.05 0.49 -0.51 4.01 4.10 3f3fD1 LYS 401 H 0.04 0.29 -0.37 -0.55 8.42 7.82 3f3fD1 LYS 401 HA 0.05 0.13 0.94 -0.75 4.32 4.68 3f3fD1 LYS 401 HB2 0.34 -0.14 0.04 -0.04 1.87 2.07 3f3fD1 LYS 401 HB3 0.10 0.04 0.04 -0.04 1.79 1.93 3f3fD1 LYS 401 HG2 0.03 0.13 0.03 -0.04 1.46 1.61 3f3fD1 LYS 401 HG3 0.03 -0.05 0.08 -0.04 1.46 1.48 3f3fD1 LYS 401 HD2 0.09 -0.07 -0.00 -0.04 1.69 1.67 3f3fD1 LYS 401 HD3 0.06 0.02 0.00 -0.04 1.68 1.73 3f3fD1 LYS 401 HE2 -0.01 0.03 -0.02 -0.04 2.99 2.95 3f3fD1 LYS 401 HE3 -0.03 -0.01 -0.02 -0.04 2.99 2.89 3f3fD1 ILE 402 H -0.00 0.42 0.02 -0.55 8.25 8.15 3f3fD1 ILE 402 HA -0.02 0.10 0.26 -0.75 4.18 3.77 3f3fD1 ILE 402 HB -0.10 0.05 0.10 -0.04 1.89 1.90 3f3fD1 ILE 402 HG12 -0.23 -0.04 -0.06 -0.04 1.49 1.12 3f3fD1 ILE 402 HG13 -0.23 0.13 -0.06 -0.04 1.21 1.01 3f3fD1 ILE 402 HG23 -0.07 -0.02 -0.22 -0.04 0.93 0.58 3f3fD1 ILE 402 HD13 -0.85 0.02 -0.01 -0.04 0.88 0.01 3f3fD1 HIS 403 H 0.20 0.19 -0.01 -0.55 8.41 8.24 3f3fD1 HIS 403 HA -0.04 0.02 0.31 -0.75 4.63 4.17 3f3fD1 HIS 403 HB2 -0.04 -0.01 0.07 -0.04 3.26 3.24 3f3fD1 HIS 403 HB3 -0.04 0.06 0.13 -0.04 3.20 3.31 3f3fD1 HIS 403 HD2 -0.03 -0.01 -0.05 -0.04 6.97 6.83 3f3fD1 HIS 403 HE1 -0.03 0.05 -0.04 -0.04 7.75 7.69 3f3fD1 SER 404 H -0.21 0.21 -0.67 -0.55 8.46 7.25 3f3fD1 SER 404 HA -0.29 0.11 0.61 -0.75 4.49 4.16 3f3fD1 SER 404 HB2 -0.19 -0.02 0.15 -0.04 3.95 3.85 3f3fD1 SER 404 HB3 -0.52 -0.03 0.00 -0.04 3.93 3.34 3f3fD1 ILE 405 H -0.06 0.41 -0.34 -0.55 8.25 7.71 3f3fD1 ILE 405 HA -0.03 0.16 0.89 -0.75 4.18 4.44 3f3fD1 ILE 405 HB -0.00 -0.08 0.04 -0.04 1.89 1.80 3f3fD1 ILE 405 HG12 -0.02 0.43 0.05 -0.04 1.49 1.90 3f3fD1 ILE 405 HG13 -0.02 -0.06 -0.29 -0.04 1.21 0.81 3f3fD1 ILE 405 HG23 -0.01 0.02 -0.01 -0.04 0.93 0.88 3f3fD1 ILE 405 HD13 -0.01 -0.01 -0.12 -0.04 0.88 0.69 3f3fD1 LEU 406 H -0.04 0.27 0.02 -0.55 8.37 8.07 3f3fD1 LEU 406 HA -0.01 0.01 0.36 -0.75 4.35 3.96 3f3fD1 LEU 406 HB2 -0.03 0.14 0.14 -0.04 1.64 1.86 3f3fD1 LEU 406 HB3 -0.01 -0.02 -0.01 -0.04 1.64 1.56 3f3fD1 LEU 406 HG -0.01 0.04 0.07 -0.04 1.64 1.70 3f3fD1 LEU 406 HD13 0.01 0.01 -0.00 -0.04 0.93 0.90 3f3fD1 LEU 406 HD23 -0.01 0.00 -0.07 -0.04 0.89 0.78 3f3fD1 PRO 407 HA -0.01 0.07 0.38 -0.51 4.44 4.37 3f3fD1 PRO 407 HB2 -0.05 0.05 -0.04 -0.04 2.28 2.20 3f3fD1 PRO 407 HB3 -0.03 0.05 0.01 -0.04 2.02 2.00 3f3fD1 PRO 407 HG2 -0.08 0.06 -0.01 -0.04 2.03 1.96 3f3fD1 PRO 407 HG3 -0.05 0.03 0.00 -0.04 2.03 1.98 3f3fD1 PRO 407 HD2 -0.08 0.09 -0.24 -0.04 3.68 3.41 3f3fD1 PRO 407 HD3 -0.06 0.19 0.13 -0.04 3.65 3.87 3f3fD1 VAL 408 H -0.03 0.21 -0.44 -0.55 8.24 7.44 3f3fD1 VAL 408 HA -0.01 0.07 0.40 -0.75 4.13 3.84 3f3fD1 VAL 408 HB -0.00 0.12 0.08 -0.04 2.12 2.28 3f3fD1 VAL 408 HG13 0.00 0.01 -0.00 -0.04 0.97 0.94 3f3fD1 VAL 408 HG23 -0.03 0.00 0.01 -0.04 0.95 0.89 3f3fD1 MET 409 H -0.00 0.61 -0.04 -0.55 8.47 8.49 3f3fD1 MET 409 HA 0.01 0.01 0.49 -0.75 4.52 4.28 3f3fD1 MET 409 HB2 -0.00 0.10 0.09 -0.04 2.15 2.30 3f3fD1 MET 409 HB3 0.01 -0.08 -0.06 -0.04 2.03 1.85 3f3fD1 MET 409 HG2 0.01 -0.05 0.00 -0.04 2.63 2.55 3f3fD1 MET 409 HG3 0.01 0.06 -0.03 -0.04 2.56 2.56 3f3fD1 MET 409 HE3 0.01 0.02 -0.10 -0.04 2.10 1.99 3f3fD1 GLU 410 H 0.00 0.64 -0.28 -0.55 8.60 8.42 3f3fD1 GLU 410 HA 0.02 -0.02 0.23 -0.75 4.29 3.76 3f3fD1 GLU 410 HB2 0.02 -0.01 0.02 -0.04 2.09 2.07 3f3fD1 GLU 410 HB3 0.02 0.21 0.06 -0.04 1.99 2.24 3f3fD1 GLU 410 HG2 0.04 0.03 -0.16 -0.04 2.34 2.21 3f3fD1 GLU 410 HG3 0.04 -0.09 0.05 -0.04 2.34 2.29 3f3fD1 SER 411 H 0.01 0.26 -0.64 -0.55 8.46 7.55 3f3fD1 SER 411 HA 0.02 0.07 0.48 -0.75 4.49 4.31 3f3fD1 SER 411 HB2 0.01 0.16 0.10 -0.04 3.95 4.18 3f3fD1 SER 411 HB3 0.01 -0.08 0.01 -0.04 3.93 3.83 3f3fD1 LEU 412 H 0.01 0.27 -0.12 -0.55 8.37 7.98 3f3fD1 LEU 412 HA -0.00 0.01 0.51 -0.75 4.35 4.11 3f3fD1 LEU 412 HB2 0.00 0.04 0.16 -0.04 1.64 1.80 3f3fD1 LEU 412 HB3 -0.03 0.03 0.06 -0.04 1.64 1.67 3f3fD1 LEU 412 HG 0.00 0.25 0.09 -0.04 1.64 1.94 3f3fD1 LEU 412 HD13 -0.02 -0.02 -0.09 -0.04 0.93 0.76 3f3fD1 LEU 412 HD23 -0.02 -0.04 -0.05 -0.04 0.89 0.74 3f3fD1 ASP 413 H 0.03 0.67 -0.13 -0.55 8.40 8.42 3f3fD1 ASP 413 HA 0.06 0.12 0.45 -0.75 4.63 4.52 3f3fD1 ASP 413 HB2 0.10 0.18 -0.11 -0.04 2.71 2.84 3f3fD1 ASP 413 HB3 0.12 -0.05 -0.01 -0.04 2.70 2.71 3f3fD1 SER 414 H 0.08 0.25 0.07 -0.55 8.46 8.31 3f3fD1 SER 414 HA 0.03 0.11 0.41 -0.75 4.49 4.29 3f3fD1 SER 414 HB2 0.21 0.01 -0.00 -0.04 3.95 4.13 3f3fD1 SER 414 HB3 0.12 0.14 0.12 -0.04 3.93 4.27 3f3fD1 CYS 415 H 0.06 0.08 -0.19 -0.55 8.50 7.90 3f3fD1 CYS 415 HA -1.42 0.10 0.35 -0.75 4.58 2.86 3f3fD1 CYS 415 HB2 0.03 0.04 0.05 -0.04 2.97 3.04 3f3fD1 CYS 415 HB3 0.19 -0.07 0.03 -0.04 2.97 3.08 3f3fD1 THR 416 H 0.12 0.10 -0.16 -0.55 8.28 7.79 3f3fD1 THR 416 HA 0.11 0.04 0.31 -0.75 4.39 4.10 3f3fD1 THR 416 HB 0.09 0.11 0.03 -0.04 4.32 4.51 3f3fD1 THR 416 HG23 0.10 0.01 -0.12 -0.04 1.22 1.17 3f3fD1 ALA 417 H -0.00 0.54 -0.28 -0.55 8.40 8.11 3f3fD1 ALA 417 HA -0.01 -0.04 0.23 -0.75 4.34 3.76 3f3fD1 ALA 417 HB3 -0.02 0.05 -0.20 -0.04 1.41 1.20 3f3fD1 ALA 418 H -0.19 0.56 -0.24 -0.55 8.40 7.98 3f3fD1 ALA 418 HA -0.17 -0.06 0.28 -0.75 4.34 3.64 3f3fD1 ALA 418 HB3 -0.49 0.04 0.04 -0.04 1.41 0.96 3f3fD1 PHE 419 H -0.21 0.53 -0.01 -0.55 8.34 8.09 3f3fD1 PHE 419 HA -0.11 0.02 0.40 -0.75 4.62 4.17 3f3fD1 PHE 419 HB2 -0.15 0.07 0.06 -0.04 3.15 3.09 3f3fD1 PHE 419 HB3 -0.09 -0.02 0.01 -0.04 3.06 2.92 3f3fD1 PHE 419 HD2 -0.24 0.05 -0.06 -0.04 7.28 6.98 3f3fD1 PHE 419 HE2 -0.27 -0.02 -0.08 -0.04 7.38 6.98 3f3fD1 PHE 419 HZ 0.09 0.01 -0.10 -0.04 7.32 7.28 3f3fD1 THR 420 H 0.02 0.67 -0.26 -0.55 8.28 8.17 3f3fD1 THR 420 HA 0.00 0.02 0.36 -0.75 4.39 4.01 3f3fD1 THR 420 HB -0.01 0.09 0.08 -0.04 4.32 4.45 3f3fD1 THR 420 HG23 -0.02 -0.02 -0.24 -0.04 1.22 0.90 3f3fD1 ALA 421 H -0.03 0.73 -0.06 -0.55 8.40 8.50 3f3fD1 ALA 421 HA 0.00 -0.03 0.33 -0.75 4.34 3.89 3f3fD1 ALA 421 HB3 -0.02 0.02 0.08 -0.04 1.41 1.45 3f3fD1 MET 422 H -0.02 0.39 -0.42 -0.55 8.47 7.87 3f3fD1 MET 422 HA 0.05 -0.07 0.40 -0.75 4.52 4.15 3f3fD1 MET 422 HB2 -0.08 0.00 0.06 -0.04 2.15 2.10 3f3fD1 MET 422 HB3 0.10 0.21 0.21 -0.04 2.03 2.51 3f3fD1 MET 422 HG2 0.23 -0.04 0.01 -0.04 2.63 2.79 3f3fD1 MET 422 HG3 0.19 -0.02 -0.03 -0.04 2.56 2.66 3f3fD1 MET 422 HE3 0.32 0.01 -0.02 -0.04 2.10 2.37 3f3fD1 ILE 423 H 0.09 0.65 0.04 -0.55 8.25 8.47 3f3fD1 ILE 423 HA 0.13 0.10 0.52 -0.75 4.18 4.17 3f3fD1 ILE 423 HB 0.07 0.06 0.11 -0.04 1.89 2.09 3f3fD1 ILE 423 HG12 0.21 -0.03 0.01 -0.04 1.49 1.65 3f3fD1 ILE 423 HG13 0.12 0.03 0.09 -0.04 1.21 1.41 3f3fD1 ILE 423 HG23 -0.03 0.04 -0.11 -0.04 0.93 0.79 3f3fD1 ILE 423 HD13 -0.00 0.01 -0.10 -0.04 0.88 0.75 3f3fD1 CYS 424 H 0.07 0.48 -0.37 -0.55 8.50 8.13 3f3fD1 CYS 424 HA 0.18 0.07 0.49 -0.75 4.58 4.56 3f3fD1 CYS 424 HB2 0.03 0.14 0.06 -0.04 2.97 3.16 3f3fD1 CYS 424 HB3 -0.00 -0.11 -0.07 -0.04 2.97 2.75 3f3fD1 GLU 425 H 0.06 0.40 -0.29 -0.55 8.60 8.22 3f3fD1 GLU 425 HA -0.01 0.12 0.68 -0.75 4.29 4.33 3f3fD1 GLU 425 HB2 0.05 -0.02 0.20 -0.04 2.09 2.27 3f3fD1 GLU 425 HB3 0.08 0.21 0.18 -0.04 1.99 2.42 3f3fD1 GLU 425 HG2 0.08 0.04 0.09 -0.04 2.34 2.50 3f3fD1 GLU 425 HG3 0.03 0.25 0.24 -0.04 2.34 2.83 3f3fD1 ALA 426 H 0.10 0.34 -0.05 -0.55 8.40 8.24 3f3fD1 ALA 426 HA 0.21 0.07 0.11 -0.75 4.34 3.99 3f3fD1 ALA 426 HB3 0.14 0.07 0.12 -0.04 1.41 1.70 3f3fD1 LYS 427 H 0.02 0.43 -0.24 -0.55 8.42 8.08 3f3fD1 LYS 427 HA -0.17 0.03 0.39 -0.75 4.32 3.82 3f3fD1 LYS 427 HB2 -0.07 0.08 0.14 -0.04 1.87 1.99 3f3fD1 LYS 427 HB3 -0.31 -0.04 -0.11 -0.04 1.79 1.29 3f3fD1 LYS 427 HG2 -0.18 -0.02 -0.02 -0.04 1.46 1.20 3f3fD1 LYS 427 HG3 -1.42 -0.04 -0.05 -0.04 1.46 -0.09 3f3fD1 LYS 427 HD2 -0.38 -0.00 0.03 -0.04 1.69 1.29 3f3fD1 LYS 427 HD3 -0.25 0.02 0.09 -0.04 1.68 1.50 3f3fD1 LYS 427 HE2 -0.25 -0.05 0.01 -0.04 2.99 2.67 3f3fD1 LYS 427 HE3 -0.71 0.16 0.09 -0.04 2.99 2.50 3f3fD1 GLY 428 H -0.22 0.14 -0.68 -0.55 8.43 7.13 3f3fD1 GLY 428 HA2 -0.44 0.09 0.28 -0.51 4.01 3.42 3f3fD1 GLY 428 HA3 -1.28 0.09 0.60 -0.51 4.01 2.90 3f3fD1 LEU 429 H -0.18 0.60 0.16 -0.55 8.37 8.40 3f3fD1 LEU 429 HA -0.17 0.14 0.60 -0.75 4.35 4.16 3f3fD1 LEU 429 HB2 -0.12 0.03 0.10 -0.04 1.64 1.61 3f3fD1 LEU 429 HB3 -0.23 -0.09 0.08 -0.04 1.64 1.36 3f3fD1 LEU 429 HG -0.25 0.01 -0.15 -0.04 1.64 1.20 3f3fD1 LEU 429 HD13 -0.25 -0.02 -0.02 -0.04 0.93 0.60 3f3fD1 LEU 429 HD23 -0.23 0.01 -0.03 -0.04 0.89 0.61 3f3fD1 ILE 430 H -0.10 0.33 -0.08 -0.55 8.25 7.85 3f3fD1 ILE 430 HA -0.06 0.11 0.63 -0.75 4.18 4.11 3f3fD1 ILE 430 HB -0.01 -0.05 0.01 -0.04 1.89 1.80 3f3fD1 ILE 430 HG12 -0.02 0.03 -0.35 -0.04 1.49 1.11 3f3fD1 ILE 430 HG13 -0.00 -0.04 -0.12 -0.04 1.21 1.01 3f3fD1 ILE 430 HG23 -0.03 -0.01 -0.23 -0.04 0.93 0.63 3f3fD1 ILE 430 HD13 0.01 0.05 -0.05 -0.04 0.88 0.85 3f3fD1 GLU 431 H -0.02 0.23 0.14 -0.55 8.60 8.40 3f3fD1 GLU 431 HA 0.02 0.16 0.85 -0.75 4.29 4.57 3f3fD1 GLU 431 HB2 0.05 0.00 0.10 -0.04 2.09 2.20 3f3fD1 GLU 431 HB3 0.01 0.11 -0.22 -0.04 1.99 1.86 3f3fD1 GLU 431 HG2 -0.00 0.02 -0.12 -0.04 2.34 2.20 3f3fD1 GLU 431 HG3 0.02 -0.07 -0.32 -0.04 2.34 1.93 3f3fD1 ASN 432 H 0.06 0.20 0.14 -0.55 8.53 8.38 3f3fD1 ASN 432 HA 0.07 0.01 0.57 -0.75 4.76 4.65 3f3fD1 ASN 432 HB2 0.07 -0.14 0.10 -0.04 2.88 2.86 3f3fD1 ASN 432 HB3 0.08 0.08 0.20 -0.04 2.79 3.11 3f3fD1 ASN 432 HD21 0.18 0.15 0.02 -0.04 7.03 7.34 3f3fD1 ASN 432 HD22 0.10 -0.02 0.02 -0.04 7.74 7.79 3f3fD1 ILE 433 H 0.07 0.16 0.27 -0.55 8.25 8.20 3f3fD1 ILE 433 HA 0.04 0.14 0.54 -0.75 4.18 4.15 3f3fD1 ILE 433 HB 0.06 -0.04 0.09 -0.04 1.89 1.97 3f3fD1 ILE 433 HG12 0.01 0.02 -0.01 -0.04 1.49 1.47 3f3fD1 ILE 433 HG13 0.02 0.11 0.03 -0.04 1.21 1.33 3f3fD1 ILE 433 HG23 0.03 -0.00 -0.01 -0.04 0.93 0.91 3f3fD1 ILE 433 HD13 -0.01 -0.01 0.04 -0.04 0.88 0.85 3f3fD1 PHE 434 H 0.22 -0.04 -0.12 -0.55 8.34 7.86 3f3fD1 PHE 434 HA 0.04 -0.00 0.33 -0.75 4.62 4.23 3f3fD1 PHE 434 HB2 0.07 0.02 0.11 -0.04 3.15 3.31 3f3fD1 PHE 434 HB3 0.02 0.12 0.07 -0.04 3.06 3.23 3f3fD1 PHE 434 HD2 0.05 0.12 -0.01 -0.04 7.28 7.40 3f3fD1 PHE 434 HE2 0.06 -0.02 -0.03 -0.04 7.38 7.35 3f3fD1 PHE 434 HZ 0.01 -0.06 -0.00 -0.04 7.32 7.22 3f3fD1 GLU 435 H -0.80 0.15 -0.01 -0.55 8.60 7.40 3f3fD1 GLU 435 HA -0.40 0.05 0.49 -0.75 4.29 3.68 3f3fD1 GLU 435 HB2 -0.14 0.13 0.01 -0.04 2.09 2.05 3f3fD1 GLU 435 HB3 -0.18 -0.02 0.12 -0.04 1.99 1.88 3f3fD1 GLU 435 HG2 -0.18 0.12 -0.19 -0.04 2.34 2.05 3f3fD1 GLU 435 HG3 -0.14 -0.04 -0.09 -0.04 2.34 2.02 3f3fD1 GLY 436 H -0.77 0.13 -0.04 -0.55 8.43 7.20 3f3fD1 GLY 436 HA2 -0.30 0.16 0.68 -0.51 4.01 4.03 3f3fD1 GLY 436 HA3 -0.17 -0.06 0.40 -0.51 4.01 3.67 3f3fD1 GLU 437 H -0.02 0.09 0.11 -0.55 8.60 8.23 3f3fD1 GLU 437 HA -0.03 0.11 0.47 -0.75 4.29 4.08 3f3fD1 GLU 437 HB2 0.00 -0.01 0.17 -0.04 2.09 2.21 3f3fD1 GLU 437 HB3 0.00 0.03 -0.00 -0.04 1.99 1.98 3f3fD1 GLU 437 HG2 0.02 0.05 0.02 -0.04 2.34 2.39 3f3fD1 GLU 437 HG3 0.03 -0.09 0.09 -0.04 2.34 2.34 3f3fD1 LYS 438 H -0.04 0.23 0.12 -0.55 8.42 8.18 3f3fD1 LYS 438 HA -0.03 0.13 0.59 -0.75 4.32 4.25 3f3fD1 LYS 438 HB2 -0.02 0.02 0.13 -0.04 1.87 1.95 3f3fD1 LYS 438 HB3 -0.04 0.05 0.05 -0.04 1.79 1.81 3f3fD1 LYS 438 HG2 -0.04 0.08 0.14 -0.04 1.46 1.60 3f3fD1 LYS 438 HG3 -0.02 -0.05 0.12 -0.04 1.46 1.46 3f3fD1 LYS 438 HD2 -0.02 -0.02 0.04 -0.04 1.69 1.65 3f3fD1 LYS 438 HD3 -0.04 0.04 0.03 -0.04 1.68 1.67 3f3fD1 LYS 438 HE2 -0.03 0.05 0.04 -0.04 2.99 3.00 3f3fD1 LYS 438 HE3 -0.02 -0.04 0.03 -0.04 2.99 2.92 3f3fD1 ASN 439 H -0.01 0.40 -0.09 -0.55 8.53 8.29 3f3fD1 ASN 439 HA -0.00 -0.01 0.32 -0.75 4.76 4.31 3f3fD1 ASN 439 HB2 0.00 0.07 0.12 -0.04 2.88 3.03 3f3fD1 ASN 439 HB3 0.00 -0.08 -0.04 -0.04 2.79 2.63 3f3fD1 ASN 439 HD21 0.01 -0.02 -0.03 -0.04 7.03 6.95 3f3fD1 ASN 439 HD22 0.01 0.01 -0.04 -0.04 7.74 7.68 3f3fD1 SER 440 H -0.00 0.14 0.12 -0.55 8.46 8.17 3f3fD1 SER 440 HA -0.00 0.18 0.61 -0.75 4.49 4.52 3f3fD1 SER 440 HB2 -0.00 0.01 0.22 -0.04 3.95 4.13 3f3fD1 SER 440 HB3 -0.00 0.06 0.11 -0.04 3.93 4.06 3f3fD1 ASP 441 H 0.00 0.13 -0.92 -0.55 8.40 7.06 3f3fD1 ASP 441 HA 0.00 0.20 0.52 -0.75 4.63 4.60 3f3fD1 ASP 441 HB2 0.01 -0.00 -0.03 -0.04 2.71 2.64 3f3fD1 ASP 441 HB3 0.01 0.09 0.40 -0.04 2.70 3.16 3f3fD1 ASP 447 HA 0.01 -0.03 0.15 -0.75 4.63 4.01 3f3fD1 ASP 447 HB2 0.02 0.03 0.11 -0.04 2.71 2.82 3f3fD1 ASP 447 HB3 0.02 -0.15 0.09 -0.04 2.70 2.61 3f3fD1 ASN 448 H 0.02 0.02 0.09 -0.55 8.53 8.12 3f3fD1 ASN 448 HA 0.02 -0.02 0.32 -0.75 4.76 4.33 3f3fD1 ASN 448 HB2 0.02 0.25 0.56 -0.04 2.88 3.67 3f3fD1 ASN 448 HB3 0.02 -0.05 0.19 -0.04 2.79 2.91 3f3fD1 ASN 448 HD21 0.01 -0.05 -0.08 -0.04 7.03 6.87 3f3fD1 ASN 448 HD22 0.01 0.08 -0.02 -0.04 7.74 7.78 3f3fD1 GLU 449 H 0.02 0.03 0.03 -0.55 8.60 8.13 3f3fD1 GLU 449 HA 0.02 0.37 1.09 -0.75 4.29 5.01 3f3fD1 GLU 449 HB2 0.02 -0.01 -0.06 -0.04 2.09 2.00 3f3fD1 GLU 449 HB3 0.02 -0.28 0.13 -0.04 1.99 1.82 3f3fD1 GLU 449 HG2 0.02 0.22 -0.41 -0.04 2.34 2.13 3f3fD1 GLU 449 HG3 0.02 -0.07 -0.37 -0.04 2.34 1.88 3f3fD1 MET 450 H 0.02 0.11 0.07 -0.55 8.47 8.13 3f3fD1 MET 450 HA 0.03 0.11 0.32 -0.75 4.52 4.22 3f3fD1 MET 450 HB2 0.03 0.04 0.06 -0.04 2.15 2.24 3f3fD1 MET 450 HB3 0.02 0.07 0.13 -0.04 2.03 2.22 3f3fD1 MET 450 HG2 0.02 0.04 0.10 -0.04 2.63 2.75 3f3fD1 MET 450 HG3 0.03 -0.66 0.18 -0.04 2.56 2.06 3f3fD1 MET 450 HE3 0.02 0.02 0.03 -0.04 2.10 2.12 3f3fD1 LEU 451 H 0.03 0.09 0.03 -0.55 8.37 7.97 3f3fD1 LEU 451 HA 0.02 -0.03 0.34 -0.75 4.35 3.93 3f3fD1 LEU 451 HB2 0.03 0.01 0.15 -0.04 1.64 1.79 3f3fD1 LEU 451 HB3 0.03 0.01 0.10 -0.04 1.64 1.74 3f3fD1 LEU 451 HG 0.03 -0.02 0.10 -0.04 1.64 1.71 3f3fD1 LEU 451 HD13 0.05 0.01 0.04 -0.04 0.93 0.99 3f3fD1 LEU 451 HD23 0.02 0.01 0.02 -0.04 0.89 0.90 3f3fD1 GLU 452 H 0.03 0.24 0.22 -0.55 8.60 8.54 3f3fD1 GLU 452 HA 0.03 0.10 0.68 -0.75 4.29 4.35 3f3fD1 GLU 452 HB2 0.04 0.06 0.19 -0.04 2.09 2.33 3f3fD1 GLU 452 HB3 0.04 -0.14 0.23 -0.04 1.99 2.08 3f3fD1 GLU 452 HG2 0.03 -0.00 -0.20 -0.04 2.34 2.13 3f3fD1 GLU 452 HG3 0.03 0.44 -0.04 -0.04 2.34 2.74 3f3fD1 ASP 453 H 0.01 0.09 -0.22 -0.55 8.40 7.73 3f3fD1 ASP 453 HA 0.06 0.10 0.37 -0.75 4.63 4.40 3f3fD1 ASP 453 HB2 -0.07 -0.04 0.06 -0.04 2.71 2.62 3f3fD1 ASP 453 HB3 -0.01 0.06 -0.12 -0.04 2.70 2.60 3f3fD1 LEU 454 H 0.07 0.41 0.28 -0.55 8.37 8.59 3f3fD1 LEU 454 HA 0.04 0.01 0.30 -0.75 4.35 3.95 3f3fD1 LEU 454 HB2 0.07 0.08 0.13 -0.04 1.64 1.88 3f3fD1 LEU 454 HB3 0.12 -0.15 0.17 -0.04 1.64 1.75 3f3fD1 LEU 454 HG 0.05 0.03 0.01 -0.04 1.64 1.68 3f3fD1 LEU 454 HD13 0.05 0.02 -0.08 -0.04 0.93 0.88 3f3fD1 LEU 454 HD23 0.02 -0.00 -0.20 -0.04 0.89 0.66 3f3fD1 PHE 455 H 0.23 0.11 -0.06 -0.55 8.34 8.06 3f3fD1 PHE 455 HA -0.10 0.09 0.30 -0.75 4.62 4.16 3f3fD1 PHE 455 HB2 -0.05 0.03 0.06 -0.04 3.15 3.15 3f3fD1 PHE 455 HB3 0.08 -0.03 0.11 -0.04 3.06 3.18 3f3fD1 PHE 455 HD2 -0.22 -0.02 -0.03 -0.04 7.28 6.97 3f3fD1 PHE 455 HE2 -0.22 -0.01 -0.04 -0.04 7.38 7.07 3f3fD1 PHE 455 HZ -0.07 0.01 -0.05 -0.04 7.32 7.17 3f3fD1 SER 456 H -0.04 0.66 0.24 -0.55 8.46 8.78 3f3fD1 SER 456 HA -0.10 0.20 0.72 -0.75 4.49 4.56 3f3fD1 SER 456 HB2 -0.20 -0.14 0.15 -0.04 3.95 3.71 3f3fD1 SER 456 HB3 -0.06 0.02 -0.32 -0.04 3.93 3.52 3f3fD1 TYR 457 H -0.16 0.15 0.12 -0.55 8.29 7.85 3f3fD1 TYR 457 HA -0.30 0.18 0.47 -0.75 4.56 4.16 3f3fD1 TYR 457 HB2 -0.28 0.03 0.09 -0.04 3.06 2.86 3f3fD1 TYR 457 HB3 -0.31 -0.01 0.08 -0.04 2.98 2.70 3f3fD1 TYR 457 HD2 -0.31 0.01 -0.07 -0.04 7.15 6.74 3f3fD1 TYR 457 HE2 -0.35 -0.00 -0.05 -0.04 6.85 6.41 3f3fD1 ARG 458 H -0.67 -0.03 -0.33 -0.55 8.46 6.89 3f3fD1 ARG 458 HA -1.48 0.01 0.38 -0.75 4.34 2.49 3f3fD1 ARG 458 HB2 -0.27 0.11 0.01 -0.04 1.90 1.71 3f3fD1 ARG 458 HB3 -0.17 -0.01 -0.04 -0.04 1.80 1.54 3f3fD1 ARG 458 HG2 -0.80 -0.01 0.00 -0.04 1.67 0.83 3f3fD1 ARG 458 HG3 -0.66 -0.06 0.02 -0.04 1.67 0.93 3f3fD1 ARG 458 HD2 -0.14 -0.08 -0.02 -0.04 3.22 2.93 3f3fD1 ARG 458 HD3 -0.10 0.07 -0.08 -0.04 3.22 3.07 3f3fD1 ASN 459 H -0.14 0.13 -0.25 -0.55 8.53 7.73 3f3fD1 ASN 459 HA 0.04 0.13 0.58 -0.75 4.76 4.76 3f3fD1 ASN 459 HB2 -0.00 0.11 0.05 -0.04 2.88 3.00 3f3fD1 ASN 459 HB3 0.03 -0.17 0.16 -0.04 2.79 2.76 3f3fD1 ASN 459 HD21 0.01 -0.08 -0.07 -0.04 7.03 6.85 3f3fD1 ASN 459 HD22 -0.00 0.24 0.08 -0.04 7.74 8.01 3f3fD1 GLY 460 H 0.04 0.06 0.11 -0.55 8.43 8.09 3f3fD1 GLY 460 HA2 0.04 0.15 0.33 -0.51 4.01 4.02 3f3fD1 GLY 460 HA3 0.04 -0.10 0.40 -0.51 4.01 3.85 3f3fD1 MET 461 H 0.02 0.17 0.13 -0.55 8.47 8.25 3f3fD1 MET 461 HA -0.01 0.21 0.64 -0.75 4.52 4.60 3f3fD1 MET 461 HB2 -0.01 0.07 0.08 -0.04 2.15 2.25 3f3fD1 MET 461 HB3 0.02 -0.01 0.06 -0.04 2.03 2.05 3f3fD1 MET 461 HG2 0.01 0.04 -0.00 -0.04 2.63 2.63 3f3fD1 MET 461 HG3 0.01 -0.02 -0.12 -0.04 2.56 2.39 3f3fD1 MET 461 HE3 0.01 -0.00 -0.04 -0.04 2.10 2.03 3f3fD1 ALA 462 H 0.03 -0.03 -0.00 -0.55 8.40 7.85 3f3fD1 ALA 462 HA 0.00 0.17 0.44 -0.75 4.34 4.20 3f3fD1 ALA 462 HB3 0.02 0.05 -0.06 -0.04 1.41 1.38 3f3fD1 SER 463 H 0.04 -0.02 -0.11 -0.55 8.46 7.82 3f3fD1 SER 463 HA 0.01 0.11 0.32 -0.75 4.49 4.17 3f3fD1 SER 463 HB2 0.04 -0.07 0.13 -0.04 3.95 4.02 3f3fD1 SER 463 HB3 0.03 0.09 0.01 -0.04 3.93 4.02 3f3fD1 TYR 464 H 0.10 0.24 -0.66 -0.55 8.29 7.41 3f3fD1 TYR 464 HA -0.14 0.02 0.21 -0.75 4.56 3.89 3f3fD1 TYR 464 HB2 -0.13 0.27 0.02 -0.04 3.06 3.18 3f3fD1 TYR 464 HB3 -0.09 0.08 -0.03 -0.04 2.98 2.90 3f3fD1 TYR 464 HD2 -0.24 0.07 -0.24 -0.04 7.15 6.70 3f3fD1 TYR 464 HE2 -0.46 0.03 -0.17 -0.04 6.85 6.21 3f3fD1 MET 465 H 0.07 0.39 -0.28 -0.55 8.47 8.10 3f3fD1 MET 465 HA -0.08 -0.00 0.36 -0.75 4.52 4.05 3f3fD1 MET 465 HB2 -0.04 0.08 0.14 -0.04 2.15 2.29 3f3fD1 MET 465 HB3 -0.05 -0.06 -0.01 -0.04 2.03 1.87 3f3fD1 MET 465 HG2 0.14 -0.07 -0.02 -0.04 2.63 2.63 3f3fD1 MET 465 HG3 0.11 0.46 0.15 -0.04 2.56 3.24 3f3fD1 MET 465 HE3 -0.00 -0.01 -0.19 -0.04 2.10 1.86 3f3fD1 LEU 466 H -0.11 0.65 -0.20 -0.55 8.37 8.17 3f3fD1 LEU 466 HA -0.26 -0.01 0.44 -0.75 4.35 3.76 3f3fD1 LEU 466 HB2 -0.12 0.10 0.12 -0.04 1.64 1.70 3f3fD1 LEU 466 HB3 -0.21 0.00 -0.07 -0.04 1.64 1.32 3f3fD1 LEU 466 HG -0.22 0.06 -0.07 -0.04 1.64 1.38 3f3fD1 LEU 466 HD13 -0.14 -0.01 -0.09 -0.04 0.93 0.64 3f3fD1 LEU 466 HD23 -0.72 -0.02 -0.15 -0.04 0.89 -0.05 3f3fD1 ASN 467 H -0.15 0.67 -0.04 -0.55 8.53 8.46 3f3fD1 ASN 467 HA -0.27 0.02 0.34 -0.75 4.76 4.10 3f3fD1 ASN 467 HB2 -0.19 0.14 0.08 -0.04 2.88 2.87 3f3fD1 ASN 467 HB3 -0.40 -0.08 -0.05 -0.04 2.79 2.21 3f3fD1 ASN 467 HD21 -0.04 0.12 0.01 -0.04 7.03 7.08 3f3fD1 ASN 467 HD22 -0.17 -0.06 -0.01 -0.04 7.74 7.45 3f3fD1 SER 468 H -0.24 0.58 -0.21 -0.55 8.46 8.05 3f3fD1 SER 468 HA -0.25 0.01 0.38 -0.75 4.49 3.87 3f3fD1 SER 468 HB2 -0.09 0.09 0.08 -0.04 3.95 3.99 3f3fD1 SER 468 HB3 -0.00 -0.05 -0.05 -0.04 3.93 3.79 3f3fD1 PHE 469 H -0.00 0.53 -0.24 -0.55 8.34 8.08 3f3fD1 PHE 469 HA -0.07 -0.04 0.34 -0.75 4.62 4.09 3f3fD1 PHE 469 HB2 -0.16 0.09 0.11 -0.04 3.15 3.15 3f3fD1 PHE 469 HB3 -0.23 0.18 0.12 -0.04 3.06 3.09 3f3fD1 PHE 469 HD2 -0.07 0.04 -0.10 -0.04 7.28 7.11 3f3fD1 PHE 469 HE2 0.16 -0.02 -0.05 -0.04 7.38 7.43 3f3fD1 PHE 469 HZ 0.14 -0.03 -0.04 -0.04 7.32 7.35 3f3fD1 ALA 470 H -0.16 0.51 -0.27 -0.55 8.40 7.94 3f3fD1 ALA 470 HA -0.30 -0.05 0.37 -0.75 4.34 3.61 3f3fD1 ALA 470 HB3 -0.14 0.05 0.10 -0.04 1.41 1.39 3f3fD1 PHE 471 H -0.13 0.55 -0.08 -0.55 8.34 8.13 3f3fD1 PHE 471 HA -0.28 -0.00 0.36 -0.75 4.62 3.95 3f3fD1 PHE 471 HB2 -0.26 0.15 0.17 -0.04 3.15 3.17 3f3fD1 PHE 471 HB3 -0.27 -0.03 -0.01 -0.04 3.06 2.71 3f3fD1 PHE 471 HD2 -0.46 -0.06 -0.05 -0.04 7.28 6.66 3f3fD1 PHE 471 HE2 -0.34 -0.03 -0.02 -0.04 7.38 6.95 3f3fD1 PHE 471 HZ -0.11 -0.07 -0.00 -0.04 7.32 7.10 3f3fD1 GLU 472 H -0.10 0.60 -0.22 -0.55 8.60 8.33 3f3fD1 GLU 472 HA -0.07 0.02 0.41 -0.75 4.29 3.89 3f3fD1 GLU 472 HB2 -0.01 0.02 0.06 -0.04 2.09 2.12 3f3fD1 GLU 472 HB3 -0.17 0.13 0.13 -0.04 1.99 2.04 3f3fD1 GLU 472 HG2 -0.04 -0.04 -0.16 -0.04 2.34 2.06 3f3fD1 GLU 472 HG3 0.00 -0.00 0.03 -0.04 2.34 2.33 3f3fD1 LEU 473 H -0.41 0.56 -0.25 -0.55 8.37 7.73 3f3fD1 LEU 473 HA -0.26 -0.04 0.43 -0.75 4.35 3.73 3f3fD1 LEU 473 HB2 -0.48 0.33 0.20 -0.04 1.64 1.65 3f3fD1 LEU 473 HB3 -0.42 -0.12 -0.05 -0.04 1.64 1.01 3f3fD1 LEU 473 HG -1.26 0.15 0.01 -0.04 1.64 0.50 3f3fD1 LEU 473 HD13 -0.36 -0.01 -0.09 -0.04 0.93 0.43 3f3fD1 LEU 473 HD23 -0.20 -0.04 0.00 -0.04 0.89 0.61 3f3fD1 CYS 474 H -0.37 0.42 -0.26 -0.55 8.50 7.74 3f3fD1 CYS 474 HA -0.92 -0.03 0.37 -0.75 4.58 3.25 3f3fD1 CYS 474 HB2 -0.31 0.25 0.15 -0.04 2.97 3.02 3f3fD1 CYS 474 HB3 -0.25 0.02 0.02 -0.04 2.97 2.71 3f3fD1 SER 475 H -0.13 0.33 -0.26 -0.55 8.46 7.85 3f3fD1 SER 475 HA 0.00 0.33 0.79 -0.75 4.49 4.86 3f3fD1 SER 475 HB2 -0.05 0.07 0.09 -0.04 3.95 4.01 3f3fD1 SER 475 HB3 -0.05 -0.19 0.10 -0.04 3.93 3.76 3f3fD1 LEU 476 H -0.03 0.41 -0.38 -0.55 8.37 7.83 3f3fD1 LEU 476 HA 0.15 -0.02 0.51 -0.75 4.35 4.23 3f3fD1 LEU 476 HB2 0.00 0.10 0.21 -0.04 1.64 1.91 3f3fD1 LEU 476 HB3 0.05 -0.05 0.12 -0.04 1.64 1.72 3f3fD1 LEU 476 HG 0.14 -0.05 0.10 -0.04 1.64 1.78 3f3fD1 LEU 476 HD13 0.11 0.02 0.02 -0.04 0.93 1.04 3f3fD1 LEU 476 HD23 0.18 0.00 0.06 -0.04 0.89 1.09 3f3fD1 GLY 477 H 0.22 0.30 -0.31 -0.55 8.43 8.09 3f3fD1 GLY 477 HA2 0.27 0.13 0.26 -0.51 4.01 4.15 3f3fD1 GLY 477 HA3 0.24 0.08 0.35 -0.51 4.01 4.17 3f3fD1 ASP 478 H 0.18 0.14 -0.35 -0.55 8.40 7.82 3f3fD1 ASP 478 HA 0.08 0.17 0.81 -0.75 4.63 4.93 3f3fD1 ASP 478 HB2 0.08 0.17 0.04 -0.04 2.71 2.96 3f3fD1 ASP 478 HB3 0.09 -0.00 0.15 -0.04 2.70 2.90 3f3fD1 LYS 479 H 0.02 0.32 0.13 -0.55 8.42 8.34 3f3fD1 LYS 479 HA 0.24 0.10 0.31 -0.75 4.32 4.21 3f3fD1 LYS 479 HB2 -0.26 -0.03 0.03 -0.04 1.87 1.57 3f3fD1 LYS 479 HB3 -0.26 0.22 0.10 -0.04 1.79 1.80 3f3fD1 LYS 479 HG2 -0.05 -0.05 0.06 -0.04 1.46 1.39 3f3fD1 LYS 479 HG3 -0.04 -0.02 -0.24 -0.04 1.46 1.12 3f3fD1 LYS 479 HD2 -0.11 -0.10 0.00 -0.04 1.69 1.44 3f3fD1 LYS 479 HD3 -0.15 0.22 0.07 -0.04 1.68 1.78 3f3fD1 LYS 479 HE2 -0.04 0.03 0.01 -0.04 2.99 2.95 3f3fD1 LYS 479 HE3 -0.02 -0.05 -0.01 -0.04 2.99 2.87 3f3fD1 GLU 480 H 0.04 0.04 -0.45 -0.55 8.60 7.69 3f3fD1 GLU 480 HA -0.04 0.10 0.44 -0.75 4.29 4.03 3f3fD1 GLU 480 HB2 0.00 -0.02 0.01 -0.04 2.09 2.04 3f3fD1 GLU 480 HB3 -0.02 0.04 -0.01 -0.04 1.99 1.96 3f3fD1 GLU 480 HG2 -0.00 -0.07 0.02 -0.04 2.34 2.25 3f3fD1 GLU 480 HG3 -0.01 0.03 0.00 -0.04 2.34 2.33 3f3fD1 LEU 481 H 0.05 0.30 -0.14 -0.55 8.37 8.03 3f3fD1 LEU 481 HA -0.08 0.10 0.59 -0.75 4.35 4.21 3f3fD1 LEU 481 HB2 -0.05 0.16 0.05 -0.04 1.64 1.76 3f3fD1 LEU 481 HB3 -0.12 -0.03 0.08 -0.04 1.64 1.53 3f3fD1 LEU 481 HG -0.00 -0.08 0.03 -0.04 1.64 1.55 3f3fD1 LEU 481 HD13 -0.00 0.00 0.02 -0.04 0.93 0.91 3f3fD1 LEU 481 HD23 -0.08 -0.00 -0.08 -0.04 0.89 0.68 3f3fD1 TRP 482 H 0.28 0.22 -0.36 -0.55 7.97 7.57 3f3fD1 TRP 482 HA 0.03 0.04 0.31 -0.75 4.62 4.25 3f3fD1 TRP 482 HB2 0.15 0.14 0.07 -0.04 3.23 3.55 3f3fD1 TRP 482 HB3 0.18 -0.01 -0.10 -0.04 3.23 3.26 3f3fD1 TRP 482 HD1 0.05 0.04 -0.29 -0.04 7.22 6.97 3f3fD1 TRP 482 HE1 0.05 0.06 -0.04 -0.04 10.20 10.23 3f3fD1 TRP 482 HE3 0.31 -0.06 -0.07 -0.04 7.59 7.73 3f3fD1 TRP 482 HZ2 0.08 0.24 -0.08 -0.04 7.44 7.64 3f3fD1 TRP 482 HZ3 0.11 -0.08 -0.33 -0.04 7.13 6.80 3f3fD1 TRP 482 HH2 0.12 0.16 -0.16 -0.04 7.19 7.27 3f3fD1 PRO 483 HA 0.44 0.07 0.41 -0.51 4.44 4.84 3f3fD1 PRO 483 HB2 -0.10 0.05 -0.02 -0.04 2.28 2.17 3f3fD1 PRO 483 HB3 0.03 0.02 0.02 -0.04 2.02 2.06 3f3fD1 PRO 483 HG2 -0.44 0.06 0.04 -0.04 2.03 1.65 3f3fD1 PRO 483 HG3 -1.38 0.00 -0.02 -0.04 2.03 0.59 3f3fD1 PRO 483 HD2 -0.12 0.35 -0.41 -0.04 3.68 3.46 3f3fD1 PRO 483 HD3 -0.17 0.21 -0.03 -0.04 3.65 3.61 3f3fD1 VAL 484 H -0.19 0.24 -0.34 -0.55 8.24 7.41 3f3fD1 VAL 484 HA -1.31 0.04 0.38 -0.75 4.13 2.48 3f3fD1 VAL 484 HB -0.22 0.25 0.16 -0.04 2.12 2.27 3f3fD1 VAL 484 HG13 -0.13 -0.01 -0.19 -0.04 0.97 0.59 3f3fD1 VAL 484 HG23 -0.18 -0.01 -0.02 -0.04 0.95 0.70 3f3fD1 ALA 485 H -0.22 0.55 -0.10 -0.55 8.40 8.07 3f3fD1 ALA 485 HA -0.22 -0.01 0.40 -0.75 4.34 3.75 3f3fD1 ALA 485 HB3 -0.41 0.04 0.06 -0.04 1.41 1.05 3f3fD1 ILE 486 H 0.06 0.68 -0.07 -0.55 8.25 8.37 3f3fD1 ILE 486 HA 0.01 0.02 0.35 -0.75 4.18 3.80 3f3fD1 ILE 486 HB 0.30 0.04 0.06 -0.04 1.89 2.24 3f3fD1 ILE 486 HG12 0.42 0.26 0.09 -0.04 1.49 2.22 3f3fD1 ILE 486 HG13 0.48 -0.03 -0.04 -0.04 1.21 1.57 3f3fD1 ILE 486 HG23 -0.03 -0.01 -0.06 -0.04 0.93 0.79 3f3fD1 ILE 486 HD13 0.22 -0.01 -0.05 -0.04 0.88 0.99 3f3fD1 GLY 487 H 0.01 0.72 -0.19 -0.55 8.43 8.42 3f3fD1 GLY 487 HA2 0.29 0.00 0.38 -0.51 4.01 4.16 3f3fD1 GLY 487 HA3 0.25 0.07 0.29 -0.51 4.01 4.11 3f3fD1 LEU 488 H -0.02 0.73 -0.18 -0.55 8.37 8.35 3f3fD1 LEU 488 HA 0.38 -0.02 0.31 -0.75 4.35 4.27 3f3fD1 LEU 488 HB2 -0.03 0.39 0.20 -0.04 1.64 2.16 3f3fD1 LEU 488 HB3 -0.02 -0.00 -0.01 -0.04 1.64 1.56 3f3fD1 LEU 488 HG -0.11 -0.06 -0.10 -0.04 1.64 1.33 3f3fD1 LEU 488 HD13 0.04 -0.01 -0.04 -0.04 0.93 0.88 3f3fD1 LEU 488 HD23 0.07 -0.02 -0.11 -0.04 0.89 0.79 3f3fD1 ILE 489 H 0.03 0.45 -0.23 -0.55 8.25 7.95 3f3fD1 ILE 489 HA 0.02 -0.03 0.39 -0.75 4.18 3.80 3f3fD1 ILE 489 HB -0.03 0.13 0.13 -0.04 1.89 2.08 3f3fD1 ILE 489 HG12 -0.02 -0.09 0.02 -0.04 1.49 1.36 3f3fD1 ILE 489 HG13 -0.02 0.24 0.07 -0.04 1.21 1.46 3f3fD1 ILE 489 HG23 -0.06 -0.02 -0.17 -0.04 0.93 0.64 3f3fD1 ILE 489 HD13 0.13 -0.03 -0.09 -0.04 0.88 0.85 3f3fD1 ALA 490 H 0.12 0.63 -0.08 -0.55 8.40 8.52 3f3fD1 ALA 490 HA 0.24 -0.01 0.42 -0.75 4.34 4.25 3f3fD1 ALA 490 HB3 0.39 -0.01 0.07 -0.04 1.41 1.82 3f3fD1 LEU 491 H 0.28 0.61 -0.18 -0.55 8.37 8.53 3f3fD1 LEU 491 HA 0.18 0.09 0.52 -0.75 4.35 4.38 3f3fD1 LEU 491 HB2 0.44 0.03 -0.02 -0.04 1.64 2.05 3f3fD1 LEU 491 HB3 0.12 -0.06 0.01 -0.04 1.64 1.67 3f3fD1 LEU 491 HG 0.30 0.11 0.00 -0.04 1.64 2.01 3f3fD1 LEU 491 HD13 0.15 -0.03 -0.08 -0.04 0.93 0.93 3f3fD1 LEU 491 HD23 0.12 -0.00 -0.09 -0.04 0.89 0.87 3f3fD1 SER 492 H 0.18 0.26 -0.48 -0.55 8.46 7.87 3f3fD1 SER 492 HA 0.16 -0.13 0.38 -0.75 4.49 4.15 3f3fD1 SER 492 HB2 0.07 0.05 0.19 -0.04 3.95 4.22 3f3fD1 SER 492 HB3 0.09 0.16 0.15 -0.04 3.93 4.30 3f3fD1 ALA 493 H 0.15 0.01 0.22 -0.55 8.40 8.23 3f3fD1 ALA 493 HA 0.10 0.17 0.39 -0.75 4.34 4.25 3f3fD1 ALA 493 HB3 0.10 -0.02 0.13 -0.04 1.41 1.58 3f3fD1 THR 494 H 0.08 0.09 -0.64 -0.55 8.28 7.26 3f3fD1 THR 494 HA 0.07 0.20 0.90 -0.75 4.39 4.80 3f3fD1 THR 494 HB 0.05 -0.04 -0.00 -0.04 4.32 4.30 3f3fD1 THR 494 HG23 0.06 -0.01 -0.13 -0.04 1.22 1.10 3f3fD1 GLY 495 H 0.06 0.06 0.04 -0.55 8.43 8.05 3f3fD1 GLY 495 HA2 0.05 -0.10 0.37 -0.51 4.01 3.82 3f3fD1 GLY 495 HA3 0.06 0.25 0.82 -0.51 4.01 4.64 3f3fD1 THR 496 H 0.06 0.06 0.16 -0.55 8.28 8.01 3f3fD1 THR 496 HA 0.07 0.15 0.43 -0.75 4.39 4.28 3f3fD1 THR 496 HB 0.07 -0.41 0.12 -0.04 4.32 4.05 3f3fD1 THR 496 HG23 0.06 0.02 0.13 -0.04 1.22 1.38 3f3fD1 ARG 497 H 0.10 0.19 0.22 -0.55 8.46 8.41 3f3fD1 ARG 497 HA 0.28 0.22 0.44 -0.75 4.34 4.53 3f3fD1 ARG 497 HB2 0.09 0.09 0.16 -0.04 1.90 2.20 3f3fD1 ARG 497 HB3 0.09 -0.07 0.16 -0.04 1.80 1.94 3f3fD1 ARG 497 HG2 0.13 -0.01 -0.13 -0.04 1.67 1.61 3f3fD1 ARG 497 HG3 0.24 0.04 0.11 -0.04 1.67 2.02 3f3fD1 ARG 497 HD2 -0.04 -0.03 0.04 -0.04 3.22 3.15 3f3fD1 ARG 497 HD3 -0.08 0.02 0.02 -0.04 3.22 3.13 3f3fD1 SER 498 H 0.10 0.00 -0.21 -0.55 8.46 7.81 3f3fD1 SER 498 HA 0.14 0.19 0.51 -0.75 4.49 4.57 3f3fD1 SER 498 HB2 0.06 0.07 0.03 -0.04 3.95 4.07 3f3fD1 SER 498 HB3 0.07 0.04 0.08 -0.04 3.93 4.08 3f3fD1 ALA 499 H 0.08 0.01 -0.19 -0.55 8.40 7.76 3f3fD1 ALA 499 HA 0.05 0.08 0.47 -0.75 4.34 4.18 3f3fD1 ALA 499 HB3 0.06 0.04 0.14 -0.04 1.41 1.61 3f3fD1 LYS 500 H 0.09 0.54 -0.24 -0.55 8.42 8.25 3f3fD1 LYS 500 HA -0.06 -0.01 0.39 -0.75 4.32 3.89 3f3fD1 LYS 500 HB2 0.14 0.12 0.08 -0.04 1.87 2.16 3f3fD1 LYS 500 HB3 -0.31 -0.02 -0.06 -0.04 1.79 1.36 3f3fD1 LYS 500 HG2 0.04 -0.06 -0.03 -0.04 1.46 1.37 3f3fD1 LYS 500 HG3 0.11 0.11 -0.11 -0.04 1.46 1.53 3f3fD1 LYS 500 HD2 0.36 -0.09 -0.02 -0.04 1.69 1.90 3f3fD1 LYS 500 HD3 0.17 0.02 0.03 -0.04 1.68 1.87 3f3fD1 LYS 500 HE2 0.11 -0.04 -0.01 -0.04 2.99 3.01 3f3fD1 LYS 500 HE3 0.14 0.05 -0.20 -0.04 2.99 2.93 3f3fD1 LYS 501 H 0.11 0.39 -0.21 -0.55 8.42 8.16 3f3fD1 LYS 501 HA -0.08 0.04 0.39 -0.75 4.32 3.92 3f3fD1 LYS 501 HB2 0.31 0.14 0.23 -0.04 1.87 2.51 3f3fD1 LYS 501 HB3 0.11 0.08 0.21 -0.04 1.79 2.15 3f3fD1 LYS 501 HG2 0.10 -0.10 -0.13 -0.04 1.46 1.29 3f3fD1 LYS 501 HG3 0.28 0.18 0.07 -0.04 1.46 1.94 3f3fD1 LYS 501 HD2 0.15 -0.03 0.07 -0.04 1.69 1.83 3f3fD1 LYS 501 HD3 0.09 -0.10 0.04 -0.04 1.68 1.68 3f3fD1 LYS 501 HE2 0.07 -0.12 0.05 -0.04 2.99 2.95 3f3fD1 LYS 501 HE3 0.11 0.36 0.18 -0.04 2.99 3.60 3f3fD1 MET 502 H 0.01 0.45 -0.24 -0.55 8.47 8.15 3f3fD1 MET 502 HA -0.01 0.02 0.38 -0.75 4.52 4.16 3f3fD1 MET 502 HB2 0.01 0.15 0.15 -0.04 2.15 2.43 3f3fD1 MET 502 HB3 0.00 -0.05 -0.01 -0.04 2.03 1.93 3f3fD1 MET 502 HG2 0.02 -0.04 0.03 -0.04 2.63 2.60 3f3fD1 MET 502 HG3 0.03 0.16 0.11 -0.04 2.56 2.81 3f3fD1 MET 502 HE3 0.02 -0.01 -0.01 -0.04 2.10 2.06 3f3fD1 VAL 503 H -0.04 0.43 -0.11 -0.55 8.24 7.97 3f3fD1 VAL 503 HA -0.04 0.02 0.46 -0.75 4.13 3.81 3f3fD1 VAL 503 HB -0.05 0.14 0.16 -0.04 2.12 2.33 3f3fD1 VAL 503 HG13 0.09 -0.02 -0.08 -0.04 0.97 0.92 3f3fD1 VAL 503 HG23 0.07 0.06 0.09 -0.04 0.95 1.12 3f3fD1 ILE 504 H -0.20 0.66 -0.13 -0.55 8.25 8.03 3f3fD1 ILE 504 HA -0.11 -0.03 0.46 -0.75 4.18 3.75 3f3fD1 ILE 504 HB -0.41 0.19 0.10 -0.04 1.89 1.72 3f3fD1 ILE 504 HG12 -0.36 -0.09 -0.00 -0.04 1.49 0.99 3f3fD1 ILE 504 HG13 -0.52 0.26 0.04 -0.04 1.21 0.95 3f3fD1 ILE 504 HG23 -0.31 -0.02 -0.09 -0.04 0.93 0.47 3f3fD1 ILE 504 HD13 -1.61 -0.01 -0.08 -0.04 0.88 -0.86 3f3fD1 ALA 505 H -0.09 0.47 -0.23 -0.55 8.40 8.01 3f3fD1 ALA 505 HA -0.04 -0.03 0.35 -0.75 4.34 3.87 3f3fD1 ALA 505 HB3 -0.02 0.05 0.11 -0.04 1.41 1.51 3f3fD1 GLU 506 H -0.03 0.26 -0.50 -0.55 8.60 7.79 3f3fD1 GLU 506 HA 0.01 0.14 0.80 -0.75 4.29 4.48 3f3fD1 GLU 506 HB2 -0.05 0.07 0.11 -0.04 2.09 2.18 3f3fD1 GLU 506 HB3 -0.02 -0.05 0.01 -0.04 1.99 1.90 3f3fD1 GLU 506 HG2 -0.01 -0.01 -0.05 -0.04 2.34 2.23 3f3fD1 GLU 506 HG3 -0.02 0.12 -0.04 -0.04 2.34 2.36 3f3fD1 LEU 507 H 0.01 0.32 -0.04 -0.55 8.37 8.12 3f3fD1 LEU 507 HA 0.23 0.10 0.58 -0.75 4.35 4.50 3f3fD1 LEU 507 HB2 0.12 -0.03 0.19 -0.04 1.64 1.87 3f3fD1 LEU 507 HB3 0.22 -0.06 -0.01 -0.04 1.64 1.74 3f3fD1 LEU 507 HG -0.14 0.29 0.09 -0.04 1.64 1.84 3f3fD1 LEU 507 HD13 -0.08 -0.04 -0.10 -0.04 0.93 0.67 3f3fD1 LEU 507 HD23 -0.39 -0.02 -0.03 -0.04 0.89 0.41 3f3fD1 LEU 508 H 0.13 0.54 0.09 -0.55 8.37 8.58 3f3fD1 LEU 508 HA 0.21 -0.08 0.27 -0.75 4.35 3.99 3f3fD1 LEU 508 HB2 -0.01 0.14 0.11 -0.04 1.64 1.84 3f3fD1 LEU 508 HB3 -0.03 0.07 -0.03 -0.04 1.64 1.61 3f3fD1 LEU 508 HG -0.11 -0.04 -0.10 -0.04 1.64 1.34 3f3fD1 LEU 508 HD13 -0.17 -0.03 0.00 -0.04 0.93 0.69 3f3fD1 LEU 508 HD23 -0.17 0.02 -0.11 -0.04 0.89 0.59 3f3fD1 PRO 509 HA -0.07 -0.01 0.37 -0.51 4.44 4.22 3f3fD1 PRO 509 HB2 -0.28 0.09 -0.06 -0.04 2.28 1.99 3f3fD1 PRO 509 HB3 -0.14 -0.04 0.07 -0.04 2.02 1.87 3f3fD1 PRO 509 HG2 -0.05 0.09 0.01 -0.04 2.03 2.04 3f3fD1 PRO 509 HG3 -0.05 -0.05 0.01 -0.04 2.03 1.89 3f3fD1 PRO 509 HD2 0.06 0.26 -0.95 -0.04 3.68 3.01 3f3fD1 PRO 509 HD3 0.00 0.08 -0.25 -0.04 3.65 3.45 3f3fD1 HIS 510 H 0.13 0.73 -0.39 -0.55 8.41 8.33 3f3fD1 HIS 510 HA -0.02 0.12 0.73 -0.75 4.63 4.70 3f3fD1 HIS 510 HB2 0.37 0.10 0.07 -0.04 3.26 3.77 3f3fD1 HIS 510 HB3 0.19 -0.04 0.13 -0.04 3.20 3.43 3f3fD1 HIS 510 HD2 0.08 0.22 0.16 -0.04 6.97 7.40 3f3fD1 HIS 510 HE1 -0.00 -0.07 -0.01 -0.04 7.75 7.63 3f3fD1 TYR 511 H -0.29 0.65 -0.10 -0.55 8.29 8.00 3f3fD1 TYR 511 HA -2.01 -0.00 0.39 -0.75 4.56 2.18 3f3fD1 TYR 511 HB2 -0.68 0.01 0.12 -0.04 3.06 2.47 3f3fD1 TYR 511 HB3 -0.22 0.04 0.12 -0.04 2.98 2.88 3f3fD1 TYR 511 HD2 -0.46 0.01 -0.07 -0.04 7.15 6.58 3f3fD1 TYR 511 HE2 0.00 -0.04 -0.07 -0.04 6.85 6.71 3f3fD1 PRO 512 HA -0.40 0.20 0.53 -0.51 4.44 4.26 3f3fD1 PRO 512 HB2 -0.30 -0.15 0.22 -0.04 2.28 2.02 3f3fD1 PRO 512 HB3 -0.20 0.06 0.15 -0.04 2.02 1.99 3f3fD1 PRO 512 HG2 0.00 -0.10 -0.03 -0.04 2.03 1.87 3f3fD1 PRO 512 HG3 -0.10 0.24 0.09 -0.04 2.03 2.23 3f3fD1 PRO 512 HD2 -0.91 -0.09 0.06 -0.04 3.68 2.70 3f3fD1 PRO 512 HD3 -1.09 0.20 0.22 -0.04 3.65 2.94 3f3fD1 PHE 513 H -0.27 0.51 -0.14 -0.55 8.34 7.89 3f3fD1 PHE 513 HA -0.35 -0.08 0.41 -0.75 4.62 3.84 3f3fD1 PHE 513 HB2 0.06 -0.18 -0.11 -0.04 3.15 2.88 3f3fD1 PHE 513 HB3 0.18 0.04 -0.11 -0.04 3.06 3.13 3f3fD1 PHE 513 HD2 -0.06 0.12 -0.13 -0.04 7.28 7.17 3f3fD1 PHE 513 HE2 -0.11 0.05 0.00 -0.04 7.38 7.28 3f3fD1 PHE 513 HZ -0.13 0.01 0.03 -0.04 7.32 7.19 3f3fD1 VAL 514 H 0.05 -0.19 0.20 -0.55 8.24 7.75 3f3fD1 VAL 514 HA -0.13 0.26 0.80 -0.75 4.13 4.30 3f3fD1 VAL 514 HB -0.04 -0.12 0.07 -0.04 2.12 1.99 3f3fD1 VAL 514 HG13 -0.08 0.02 0.04 -0.04 0.97 0.90 3f3fD1 VAL 514 HG23 -0.16 0.05 -0.18 -0.04 0.95 0.62 3f3fD1 THR 515 H 0.05 -0.02 0.20 -0.55 8.28 7.97 3f3fD1 THR 515 HA 0.05 0.23 0.46 -0.75 4.39 4.38 3f3fD1 THR 515 HB 0.08 -0.37 0.07 -0.04 4.32 4.06 3f3fD1 THR 515 HG23 0.05 -0.14 0.21 -0.04 1.22 1.30 3f3fD1 ASN 516 H 0.07 0.14 0.23 -0.55 8.53 8.43 3f3fD1 ASN 516 HA 0.08 0.24 0.63 -0.75 4.76 4.96 3f3fD1 ASN 516 HB2 0.06 0.00 0.19 -0.04 2.88 3.08 3f3fD1 ASN 516 HB3 0.06 0.04 -0.00 -0.04 2.79 2.85 3f3fD1 ASN 516 HD21 0.06 0.05 0.01 -0.04 7.03 7.11 3f3fD1 ASN 516 HD22 0.05 -0.01 0.02 -0.04 7.74 7.76 3f3fD1 ASP 517 H 0.08 0.04 0.12 -0.55 8.40 8.09 3f3fD1 ASP 517 HA 0.10 0.14 0.38 -0.75 4.63 4.49 3f3fD1 ASP 517 HB2 0.08 -0.03 0.07 -0.04 2.71 2.78 3f3fD1 ASP 517 HB3 0.08 0.10 0.04 -0.04 2.70 2.88 3f3fD1 ASP 518 H 0.14 -0.05 -0.47 -0.55 8.40 7.47 3f3fD1 ASP 518 HA 0.30 0.14 0.35 -0.75 4.63 4.66 3f3fD1 ASP 518 HB2 0.24 0.10 0.02 -0.04 2.71 3.03 3f3fD1 ASP 518 HB3 0.46 0.12 -0.03 -0.04 2.70 3.21 3f3fD1 ILE 519 H 0.15 0.27 -0.32 -0.55 8.25 7.81 3f3fD1 ILE 519 HA -0.09 0.06 0.34 -0.75 4.18 3.74 3f3fD1 ILE 519 HB 0.02 0.09 0.14 -0.04 1.89 2.10 3f3fD1 ILE 519 HG12 -0.52 0.02 -0.01 -0.04 1.49 0.94 3f3fD1 ILE 519 HG13 0.13 0.00 0.03 -0.04 1.21 1.33 3f3fD1 ILE 519 HG23 -0.18 -0.00 -0.11 -0.04 0.93 0.59 3f3fD1 ILE 519 HD13 0.02 -0.01 -0.00 -0.04 0.88 0.85 3f3fD1 GLU 520 H 0.10 0.56 -0.19 -0.55 8.60 8.52 3f3fD1 GLU 520 HA 0.03 0.01 0.41 -0.75 4.29 3.99 3f3fD1 GLU 520 HB2 0.11 0.06 0.10 -0.04 2.09 2.31 3f3fD1 GLU 520 HB3 0.07 -0.02 0.03 -0.04 1.99 2.02 3f3fD1 GLU 520 HG2 0.05 -0.02 0.01 -0.04 2.34 2.34 3f3fD1 GLU 520 HG3 0.07 0.22 0.03 -0.04 2.34 2.61 3f3fD1 TRP 521 H 0.27 0.41 -0.43 -0.55 7.97 7.66 3f3fD1 TRP 521 HA -0.02 -0.00 0.40 -0.75 4.62 4.25 3f3fD1 TRP 521 HB2 0.01 0.00 0.12 -0.04 3.23 3.31 3f3fD1 TRP 521 HB3 -0.08 0.20 0.20 -0.04 3.23 3.50 3f3fD1 TRP 521 HD1 0.01 -0.02 -0.01 -0.04 7.22 7.17 3f3fD1 TRP 521 HE1 0.04 0.01 -0.04 -0.04 10.20 10.16 3f3fD1 TRP 521 HE3 -1.05 0.04 -0.11 -0.04 7.59 6.43 3f3fD1 TRP 521 HZ2 0.03 -0.01 -0.07 -0.04 7.44 7.36 3f3fD1 TRP 521 HZ3 -1.05 0.02 -0.10 -0.04 7.13 5.97 3f3fD1 TRP 521 HH2 0.13 0.04 -0.26 -0.04 7.19 7.06 3f3fD1 MET 522 H 0.07 0.47 -0.03 -0.55 8.47 8.43 3f3fD1 MET 522 HA -0.59 0.03 0.33 -0.75 4.52 3.53 3f3fD1 MET 522 HB2 -0.14 0.12 0.19 -0.04 2.15 2.28 3f3fD1 MET 522 HB3 -0.19 0.00 -0.06 -0.04 2.03 1.74 3f3fD1 MET 522 HG2 -0.15 -0.00 0.01 -0.04 2.63 2.45 3f3fD1 MET 522 HG3 0.16 0.00 -0.02 -0.04 2.56 2.66 3f3fD1 MET 522 HE3 -0.11 0.01 -0.11 -0.04 2.10 1.86 3f3fD1 LEU 523 H -0.12 0.58 -0.15 -0.55 8.37 8.14 3f3fD1 LEU 523 HA -0.10 -0.02 0.40 -0.75 4.35 3.87 3f3fD1 LEU 523 HB2 -0.04 0.11 0.15 -0.04 1.64 1.82 3f3fD1 LEU 523 HB3 -0.03 -0.07 0.01 -0.04 1.64 1.51 3f3fD1 LEU 523 HG -0.07 0.18 0.08 -0.04 1.64 1.79 3f3fD1 LEU 523 HD13 0.06 -0.02 -0.06 -0.04 0.93 0.87 3f3fD1 LEU 523 HD23 -0.02 0.00 0.02 -0.04 0.89 0.85 3f3fD1 SER 524 H -0.12 0.74 -0.06 -0.55 8.46 8.48 3f3fD1 SER 524 HA -0.07 -0.05 0.39 -0.75 4.49 4.00 3f3fD1 SER 524 HB2 -0.05 -0.07 0.09 -0.04 3.95 3.88 3f3fD1 SER 524 HB3 -0.04 0.05 0.15 -0.04 3.93 4.05 3f3fD1 ILE 525 H -0.38 0.52 -0.53 -0.55 8.25 7.32 3f3fD1 ILE 525 HA -0.05 0.03 0.56 -0.75 4.18 3.97 3f3fD1 ILE 525 HB -0.58 0.22 0.13 -0.04 1.89 1.61 3f3fD1 ILE 525 HG12 -0.36 -0.05 -0.07 -0.04 1.49 0.97 3f3fD1 ILE 525 HG13 -1.39 0.18 -0.03 -0.04 1.21 -0.08 3f3fD1 ILE 525 HG23 -0.13 -0.02 -0.13 -0.04 0.93 0.61 3f3fD1 ILE 525 HD13 -0.64 -0.02 -0.06 -0.04 0.88 0.11 3f3fD1 CYS 526 H -0.13 0.44 -0.04 -0.55 8.50 8.23 3f3fD1 CYS 526 HA 0.02 0.07 0.41 -0.75 4.58 4.32 3f3fD1 CYS 526 HB2 -0.05 0.11 0.13 -0.04 2.97 3.11 3f3fD1 CYS 526 HB3 -0.02 -0.11 -0.15 -0.04 2.97 2.64 3f3fD1 VAL 527 H -0.04 0.61 -0.15 -0.55 8.24 8.10 3f3fD1 VAL 527 HA -0.02 -0.01 0.42 -0.75 4.13 3.77 3f3fD1 VAL 527 HB -0.04 0.14 0.20 -0.04 2.12 2.37 3f3fD1 VAL 527 HG13 -0.04 -0.01 -0.11 -0.04 0.97 0.78 3f3fD1 VAL 527 HG23 -0.03 0.05 -0.04 -0.04 0.95 0.89 3f3fD1 GLU 528 H -0.04 0.62 0.02 -0.55 8.60 8.65 3f3fD1 GLU 528 HA -0.16 -0.02 0.31 -0.75 4.29 3.67 3f3fD1 GLU 528 HB2 -0.06 0.17 0.21 -0.04 2.09 2.37 3f3fD1 GLU 528 HB3 0.00 0.06 0.04 -0.04 1.99 2.05 3f3fD1 GLU 528 HG2 -0.43 0.01 0.02 -0.04 2.34 1.91 3f3fD1 GLU 528 HG3 -0.15 -0.06 0.07 -0.04 2.34 2.16 3f3fD1 TRP 529 H 0.14 0.13 -0.85 -0.55 7.97 6.84 3f3fD1 TRP 529 HA -0.02 0.17 0.93 -0.75 4.62 4.95 3f3fD1 TRP 529 HB2 -0.05 0.15 0.01 -0.04 3.23 3.30 3f3fD1 TRP 529 HB3 -0.02 -0.07 0.03 -0.04 3.23 3.13 3f3fD1 TRP 529 HD1 -0.08 0.12 -0.04 -0.04 7.22 7.18 3f3fD1 TRP 529 HE1 0.00 -0.04 -0.08 -0.04 10.20 10.04 3f3fD1 TRP 529 HE3 0.01 -0.03 0.07 -0.04 7.59 7.60 3f3fD1 TRP 529 HZ2 0.05 -0.01 -0.00 -0.04 7.44 7.44 3f3fD1 TRP 529 HZ3 0.02 0.09 0.12 -0.04 7.13 7.32 3f3fD1 TRP 529 HH2 0.04 0.08 0.03 -0.04 7.19 7.30 3f3fD1 ARG 530 H 0.06 0.35 -0.12 -0.55 8.46 8.19 3f3fD1 ARG 530 HA 0.02 -0.03 0.46 -0.75 4.34 4.03 3f3fD1 ARG 530 HB2 0.05 0.24 0.05 -0.04 1.90 2.21 3f3fD1 ARG 530 HB3 0.03 -0.12 0.22 -0.04 1.80 1.89 3f3fD1 ARG 530 HG2 -0.01 -0.04 0.05 -0.04 1.67 1.62 3f3fD1 ARG 530 HG3 -0.04 0.10 -0.21 -0.04 1.67 1.49 3f3fD1 ARG 530 HD2 -0.02 0.01 -0.05 -0.04 3.22 3.12 3f3fD1 ARG 530 HD3 -0.00 -0.06 0.02 -0.04 3.22 3.14 3f3fD1 LEU 531 H 0.04 0.49 0.08 -0.55 8.37 8.43 3f3fD1 LEU 531 HA 0.03 0.16 0.76 -0.75 4.35 4.55 3f3fD1 LEU 531 HB2 0.02 -0.03 0.11 -0.04 1.64 1.70 3f3fD1 LEU 531 HB3 0.01 -0.07 0.14 -0.04 1.64 1.67 3f3fD1 LEU 531 HG 0.13 0.09 -0.80 -0.04 1.64 1.02 3f3fD1 LEU 531 HD13 0.03 0.02 -0.13 -0.04 0.93 0.80 3f3fD1 LEU 531 HD23 0.04 0.01 -0.03 -0.04 0.89 0.87 3f3fD1 PRO 532 HA -0.01 0.06 0.43 -0.51 4.44 4.42 3f3fD1 PRO 532 HB2 -0.00 0.04 -0.02 -0.04 2.28 2.26 3f3fD1 PRO 532 HB3 -0.00 0.07 0.07 -0.04 2.02 2.11 3f3fD1 PRO 532 HG2 0.00 -0.04 0.06 -0.04 2.03 2.01 3f3fD1 PRO 532 HG3 0.00 0.10 0.02 -0.04 2.03 2.11 3f3fD1 PRO 532 HD2 0.02 0.31 -0.25 -0.04 3.68 3.72 3f3fD1 PRO 532 HD3 0.01 0.13 -0.08 -0.04 3.65 3.67 3f3fD1 GLU 533 H 0.00 0.22 -0.14 -0.55 8.60 8.14 3f3fD1 GLU 533 HA -0.00 0.06 0.42 -0.75 4.29 4.01 3f3fD1 GLU 533 HB2 -0.00 0.09 -0.04 -0.04 2.09 2.09 3f3fD1 GLU 533 HB3 -0.00 0.03 0.08 -0.04 1.99 2.06 3f3fD1 GLU 533 HG2 0.00 0.06 0.02 -0.04 2.34 2.39 3f3fD1 GLU 533 HG3 0.00 -0.03 0.04 -0.04 2.34 2.31 3f3fD1 ILE 534 H -0.01 0.27 -0.34 -0.55 8.25 7.62 3f3fD1 ILE 534 HA -0.02 0.10 0.55 -0.75 4.18 4.05 3f3fD1 ILE 534 HB -0.02 0.16 0.08 -0.04 1.89 2.07 3f3fD1 ILE 534 HG12 -0.02 0.03 0.00 -0.04 1.49 1.46 3f3fD1 ILE 534 HG13 -0.01 -0.17 -0.01 -0.04 1.21 0.98 3f3fD1 ILE 534 HG23 -0.04 0.02 -0.04 -0.04 0.93 0.83 3f3fD1 ILE 534 HD13 -0.01 0.09 0.08 -0.04 0.88 1.00 3f3fD1 ALA 535 H -0.02 0.28 -0.25 -0.55 8.40 7.86 3f3fD1 ALA 535 HA -0.06 0.11 0.46 -0.75 4.34 4.10 3f3fD1 ALA 535 HB3 -0.02 0.03 0.08 -0.04 1.41 1.46 3f3fD1 LYS 536 H 0.00 0.34 -0.15 -0.55 8.42 8.06 3f3fD1 LYS 536 HA 0.07 0.06 0.59 -0.75 4.32 4.28 3f3fD1 LYS 536 HB2 0.01 0.10 0.19 -0.04 1.87 2.13 3f3fD1 LYS 536 HB3 0.02 -0.01 -0.02 -0.04 1.79 1.73 3f3fD1 LYS 536 HG2 0.01 -0.02 0.02 -0.04 1.46 1.43 3f3fD1 LYS 536 HG3 0.00 0.06 0.01 -0.04 1.46 1.49 3f3fD1 LYS 536 HD2 -0.00 -0.00 -0.02 -0.04 1.69 1.62 3f3fD1 LYS 536 HD3 -0.00 -0.00 -0.01 -0.04 1.68 1.63 3f3fD1 LYS 536 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.91 3f3fD1 LYS 536 HE3 -0.01 -0.00 -0.03 -0.04 2.99 2.90 3f3fD1 GLU 537 H -0.00 0.67 0.03 -0.55 8.60 8.75 3f3fD1 GLU 537 HA -0.00 -0.03 0.33 -0.75 4.29 3.84 3f3fD1 GLU 537 HB2 -0.02 0.01 0.21 -0.04 2.09 2.25 3f3fD1 GLU 537 HB3 -0.03 0.03 0.04 -0.04 1.99 1.99 3f3fD1 GLU 537 HG2 -0.01 -0.06 0.08 -0.04 2.34 2.30 3f3fD1 GLU 537 HG3 -0.01 0.15 0.10 -0.04 2.34 2.54 3f3fD1 ILE 538 H -0.03 0.05 -1.36 -0.55 8.25 6.37 3f3fD1 ILE 538 HA -0.06 0.16 0.72 -0.75 4.18 4.25 3f3fD1 ILE 538 HB -0.20 0.11 0.05 -0.04 1.89 1.81 3f3fD1 ILE 538 HG12 -0.09 0.56 0.10 -0.04 1.49 2.03 3f3fD1 ILE 538 HG13 -0.15 -0.09 -0.02 -0.04 1.21 0.92 3f3fD1 ILE 538 HG23 -0.39 -0.02 0.00 -0.04 0.93 0.48 3f3fD1 ILE 538 HD13 -0.06 -0.00 -0.10 -0.04 0.88 0.67 3f3fD1 TYR 539 H 0.07 0.39 0.13 -0.55 8.29 8.33 3f3fD1 TYR 539 HA -0.03 0.08 0.62 -0.75 4.56 4.48 3f3fD1 TYR 539 HB2 -0.04 0.06 0.22 -0.04 3.06 3.26 3f3fD1 TYR 539 HB3 -0.02 -0.02 -0.05 -0.04 2.98 2.85 3f3fD1 TYR 539 HD2 -0.04 0.03 0.04 -0.04 7.15 7.15 3f3fD1 TYR 539 HE2 -0.03 -0.01 -0.02 -0.04 6.85 6.76 3f3fD1 THR 540 H 0.07 0.63 -0.09 -0.55 8.28 8.34 3f3fD1 THR 540 HA 0.05 0.01 0.29 -0.75 4.39 4.00 3f3fD1 THR 540 HB 0.02 0.15 -0.03 -0.04 4.32 4.41 3f3fD1 THR 540 HG23 0.01 -0.01 -0.14 -0.04 1.22 1.04 3f3fD1 THR 541 H 0.01 0.25 -0.52 -0.55 8.28 7.47 3f3fD1 THR 541 HA 0.01 0.03 0.47 -0.75 4.39 4.15 3f3fD1 THR 541 HB 0.02 0.15 0.16 -0.04 4.32 4.61 3f3fD1 THR 541 HG23 0.01 -0.01 -0.08 -0.04 1.22 1.10 3f3fD1 LEU 542 H 0.02 0.39 -0.10 -0.55 8.37 8.13 3f3fD1 LEU 542 HA 0.05 0.01 0.38 -0.75 4.35 4.04 3f3fD1 LEU 542 HB2 -0.11 0.13 0.34 -0.04 1.64 1.95 3f3fD1 LEU 542 HB3 0.11 0.02 0.07 -0.04 1.64 1.80 3f3fD1 LEU 542 HG 0.06 -0.03 0.08 -0.04 1.64 1.71 3f3fD1 LEU 542 HD13 0.14 0.01 0.04 -0.04 0.93 1.08 3f3fD1 LEU 542 HD23 -0.25 -0.02 -0.00 -0.04 0.89 0.57 3f3fD1 GLY 543 H 0.08 0.52 -0.41 -0.55 8.43 8.07 3f3fD1 GLY 543 HA2 0.05 0.15 0.87 -0.51 4.01 4.57 3f3fD1 GLY 543 HA3 0.07 0.01 0.29 -0.51 4.01 3.87 3f3fD1 ASN 544 H 0.03 0.58 -0.08 -0.55 8.53 8.51 3f3fD1 ASN 544 HA 0.02 0.04 0.51 -0.75 4.76 4.57 3f3fD1 ASN 544 HB2 0.01 0.20 0.23 -0.04 2.88 3.28 3f3fD1 ASN 544 HB3 0.01 -0.02 -0.03 -0.04 2.79 2.70 3f3fD1 ASN 544 HD21 0.00 -0.01 0.02 -0.04 7.03 6.99 3f3fD1 ASN 544 HD22 0.00 -0.03 -0.02 -0.04 7.74 7.66 3f3fD1 GLN 545 H 0.02 0.23 -0.29 -0.55 8.47 7.89 3f3fD1 GLN 545 HA 0.01 0.05 0.27 -0.75 4.36 3.93 3f3fD1 GLN 545 HB2 0.02 0.05 -0.03 -0.04 2.15 2.14 3f3fD1 GLN 545 HB3 0.01 -0.02 0.06 -0.04 2.02 2.02 3f3fD1 GLN 545 HG2 0.00 -0.04 0.02 -0.04 2.40 2.35 3f3fD1 GLN 545 HG3 0.02 0.13 0.01 -0.04 2.39 2.50 3f3fD1 GLN 545 HE21 0.01 -0.09 0.06 -0.04 6.97 6.91 3f3fD1 GLN 545 HE22 0.02 0.42 0.17 -0.04 7.69 8.27 3f3fD1 MET 546 H 0.02 0.43 -0.85 -0.55 8.47 7.52 3f3fD1 MET 546 HA 0.01 0.04 0.52 -0.75 4.52 4.34 3f3fD1 MET 546 HB2 0.01 0.17 0.11 -0.04 2.15 2.40 3f3fD1 MET 546 HB3 0.01 -0.05 0.04 -0.04 2.03 1.98 3f3fD1 MET 546 HG2 0.02 -0.05 -0.01 -0.04 2.63 2.55 3f3fD1 MET 546 HG3 0.03 0.05 0.08 -0.04 2.56 2.68 3f3fD1 MET 546 HE3 0.01 -0.01 0.00 -0.04 2.10 2.06 3f3fD1 LEU 547 H 0.01 0.49 -0.04 -0.55 8.37 8.28 3f3fD1 LEU 547 HA 0.00 0.11 0.58 -0.75 4.35 4.29 3f3fD1 LEU 547 HB2 0.00 0.05 0.07 -0.04 1.64 1.72 3f3fD1 LEU 547 HB3 0.00 -0.05 0.16 -0.04 1.64 1.72 3f3fD1 LEU 547 HG 0.01 0.08 0.19 -0.04 1.64 1.87 3f3fD1 LEU 547 HD13 0.00 -0.01 0.05 -0.04 0.93 0.93 3f3fD1 LEU 547 HD23 0.01 -0.02 -0.10 -0.04 0.89 0.73 3f3fD1 SER 548 H 0.00 0.18 -0.56 -0.55 8.46 7.54 3f3fD1 SER 548 HA -0.00 0.18 0.84 -0.75 4.49 4.75 3f3fD1 SER 548 HB2 -0.00 -0.04 0.11 -0.04 3.95 3.97 3f3fD1 SER 548 HB3 -0.00 -0.01 -0.10 -0.04 3.93 3.77 3f3fD1 ALA 549 H 0.00 0.23 -0.25 -0.55 8.40 7.84 3f3fD1 ALA 549 HA -0.00 0.19 0.69 -0.75 4.34 4.47 3f3fD1 ALA 549 HB3 0.00 0.03 0.07 -0.04 1.41 1.47