============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 44 rings ring int. center anis. iso. HIS 7 0.900 42.321 213.929 25.784 -99.200 -91.000 PHE 14 1.000 52.569 216.293 36.464 -99.200 -91.000 HIS 17 0.900 46.459 215.949 34.330 -99.200 -91.000 PHE 64 1.000 41.596 239.127 67.934 -99.200 -91.000 HIS 66 0.900 47.641 244.902 61.520 -99.200 -91.000 HIS 69 0.900 40.573 241.332 73.293 -99.200 -91.000 TYR 71 0.840 38.724 247.309 63.447 -99.200 -91.000 HIS 72 0.900 40.360 242.112 65.161 -99.200 -91.000 PHE 86 1.000 23.443 236.343 51.962 -99.200 -91.000 TYR 93 0.840 23.094 230.282 56.633 -99.200 -91.000 TYR 136 0.840 58.386 259.689 70.961 -99.200 -91.000 TRP 146 1.040 56.779 252.318 71.047 -99.200 -91.000 TRP6 146 1.020 55.329 250.472 71.217 -99.200 -91.000 TYR 149 0.840 62.643 241.614 71.475 -99.200 -91.000 TYR 163 0.840 65.087 242.595 56.393 -99.200 -91.000 PHE 180 1.000 68.843 256.361 70.117 -99.200 -91.000 PHE 190 1.000 53.426 254.737 49.605 -99.200 -91.000 PHE 219 1.000 37.317 239.180 71.545 -99.200 -91.000 PHE 229 1.000 43.118 230.902 60.316 -99.200 -91.000 PHE 232 1.000 55.852 234.795 63.657 -99.200 -91.000 HIS 240 0.900 51.678 219.280 72.770 -99.200 -91.000 HIS 262 0.900 65.607 229.313 58.782 -99.200 -91.000 PHE 268 1.000 54.407 220.439 58.597 -99.200 -91.000 PHE 295 1.000 60.915 226.198 45.190 -99.200 -91.000 TYR 358 0.840 40.397 247.688 42.155 -99.200 -91.000 HIS 367 0.900 33.836 230.831 42.420 -99.200 -91.000 PHE 378 1.000 47.439 212.249 36.016 -99.200 -91.000 HIS 379 0.900 40.615 215.302 40.510 -99.200 -91.000 PHE 383 1.000 41.457 206.669 45.624 -99.200 -91.000 HIS 392 0.900 52.188 201.698 56.579 -99.200 -91.000 TYR 409 0.840 38.430 209.768 41.576 -99.200 -91.000 HIS 427 0.900 35.958 217.120 59.040 -99.200 -91.000 TYR 432 0.840 41.642 208.629 51.494 -99.200 -91.000 HIS 445 0.900 23.038 225.304 63.478 -99.200 -91.000 HIS 452 0.900 32.583 226.839 54.225 -99.200 -91.000 TYR 454 0.840 38.385 219.479 57.490 -99.200 -91.000 PHE 458 1.000 30.941 222.469 47.343 -99.200 -91.000 TRP 470 1.040 19.075 206.040 60.902 -99.200 -91.000 TRP6 470 1.020 20.244 207.935 61.663 -99.200 -91.000 PHE 490 1.000 27.174 222.603 44.086 -99.200 -91.000 PHE 491 1.000 22.874 217.278 42.988 -99.200 -91.000 TRP 503 1.040 21.908 199.250 58.501 -99.200 -91.000 TRP6 503 1.020 20.685 199.424 56.471 -99.200 -91.000 PHE 509 1.000 31.902 203.322 60.157 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a5uE1 ILE 3012 HA -0.03 -0.13 0.19 -0.75 4.18 3.45 1a5uE1 ILE 3012 HB -0.01 0.17 -0.08 -0.04 1.89 1.93 1a5uE1 ILE 3012 HG12 -0.02 -0.05 0.03 -0.04 1.49 1.40 1a5uE1 ILE 3012 HG13 -0.01 0.02 0.02 -0.04 1.21 1.20 1a5uE1 ILE 3012 HG23 -0.02 -0.05 -0.13 -0.04 0.93 0.69 1a5uE1 ILE 3012 HD13 -0.02 -0.00 -0.06 -0.04 0.88 0.75 1a5uE1 GLN 3013 H -0.02 -0.03 0.04 -0.55 8.47 7.91 1a5uE1 GLN 3013 HA 0.00 0.15 0.41 -0.75 4.36 4.16 1a5uE1 GLN 3013 HB2 0.02 -0.06 0.14 -0.04 2.15 2.21 1a5uE1 GLN 3013 HB3 0.03 -0.28 0.27 -0.04 2.02 2.00 1a5uE1 GLN 3013 HG2 0.03 0.08 0.07 -0.04 2.40 2.54 1a5uE1 GLN 3013 HG3 0.01 0.06 0.02 -0.04 2.39 2.45 1a5uE1 GLN 3013 HE21 0.06 0.01 -0.01 -0.04 6.97 6.99 1a5uE1 GLN 3013 HE22 -0.02 -0.02 0.01 -0.04 7.69 7.62 1a5uE1 THR 3014 H 0.02 0.22 0.23 -0.55 8.28 8.20 1a5uE1 THR 3014 HA 0.01 -0.05 0.69 -0.75 4.39 4.29 1a5uE1 THR 3014 HB 0.01 0.05 -0.48 -0.04 4.32 3.86 1a5uE1 THR 3014 HG23 0.02 -0.00 -0.17 -0.04 1.22 1.02 1a5uE1 GLN 3015 H 0.02 0.85 0.09 -0.55 8.47 8.88 1a5uE1 GLN 3015 HA 0.03 0.06 0.27 -0.75 4.36 3.97 1a5uE1 GLN 3015 HB2 0.02 0.03 -0.44 -0.04 2.15 1.72 1a5uE1 GLN 3015 HB3 0.03 0.06 0.33 -0.04 2.02 2.39 1a5uE1 GLN 3015 HG2 0.02 -0.03 0.14 -0.04 2.40 2.49 1a5uE1 GLN 3015 HG3 0.01 0.04 0.01 -0.04 2.39 2.41 1a5uE1 GLN 3015 HE21 -0.00 0.06 -0.02 -0.04 6.97 6.96 1a5uE1 GLN 3015 HE22 0.01 -0.06 -0.07 -0.04 7.69 7.53 1a5uE1 GLN 3016 H 0.02 0.00 -0.43 -0.55 8.47 7.52 1a5uE1 GLN 3016 HA 0.02 -0.12 0.23 -0.75 4.36 3.74 1a5uE1 GLN 3016 HB2 0.04 0.01 -0.51 -0.04 2.15 1.65 1a5uE1 GLN 3016 HB3 0.05 0.16 0.01 -0.04 2.02 2.20 1a5uE1 GLN 3016 HG2 -0.05 0.05 0.00 -0.04 2.40 2.37 1a5uE1 GLN 3016 HG3 -0.02 -0.08 0.11 -0.04 2.39 2.35 1a5uE1 GLN 3016 HE21 0.01 0.21 -0.07 -0.04 6.97 7.08 1a5uE1 GLN 3016 HE22 0.02 -0.04 -0.21 -0.04 7.69 7.42 1a5uE1 LEU 3017 H 0.04 0.57 -0.31 -0.55 8.37 8.13 1a5uE1 LEU 3017 HA 0.05 0.14 0.34 -0.75 4.35 4.12 1a5uE1 LEU 3017 HB2 0.04 -0.15 0.12 -0.04 1.64 1.61 1a5uE1 LEU 3017 HB3 0.03 -0.02 0.05 -0.04 1.64 1.66 1a5uE1 LEU 3017 HG 0.03 0.23 0.10 -0.04 1.64 1.95 1a5uE1 LEU 3017 HD13 0.02 -0.04 0.02 -0.04 0.93 0.89 1a5uE1 LEU 3017 HD23 0.01 -0.00 0.06 -0.04 0.89 0.91 1a5uE1 HIS 3018 H 0.12 0.02 -0.25 -0.55 8.41 7.75 1a5uE1 HIS 3018 HA -0.00 0.12 0.54 -0.75 4.63 4.53 1a5uE1 HIS 3018 HB2 -0.01 -0.03 0.08 -0.04 3.26 3.25 1a5uE1 HIS 3018 HB3 -0.03 0.01 0.07 -0.04 3.20 3.21 1a5uE1 HIS 3018 HD2 -0.01 0.01 0.02 -0.04 6.97 6.95 1a5uE1 HIS 3018 HE1 -0.02 -0.03 -0.07 -0.04 7.75 7.59 1a5uE1 ALA 3019 H -0.01 0.17 -0.10 -0.55 8.40 7.91 1a5uE1 ALA 3019 HA -0.23 -0.01 0.41 -0.75 4.34 3.75 1a5uE1 ALA 3019 HB3 -0.42 0.06 0.01 -0.04 1.41 1.02 1a5uE1 ALA 3020 H 0.04 0.39 -0.28 -0.55 8.40 8.01 1a5uE1 ALA 3020 HA 0.13 -0.02 0.36 -0.75 4.34 4.06 1a5uE1 ALA 3020 HB3 0.07 0.12 0.09 -0.04 1.41 1.65 1a5uE1 MET 3021 H -0.06 0.38 -0.59 -0.55 8.47 7.66 1a5uE1 MET 3021 HA 0.04 0.13 0.87 -0.75 4.52 4.81 1a5uE1 MET 3021 HB2 -0.10 0.12 0.14 -0.04 2.15 2.28 1a5uE1 MET 3021 HB3 -0.02 -0.13 0.13 -0.04 2.03 1.97 1a5uE1 MET 3021 HG2 0.01 0.02 -0.16 -0.04 2.63 2.46 1a5uE1 MET 3021 HG3 0.02 -0.03 0.02 -0.04 2.56 2.53 1a5uE1 MET 3021 HE3 0.01 0.01 0.01 -0.04 2.10 2.08 1a5uE1 ALA 3022 H -0.07 0.64 -0.28 -0.55 8.40 8.15 1a5uE1 ALA 3022 HA -0.05 -0.08 0.32 -0.75 4.34 3.78 1a5uE1 ALA 3022 HB3 -0.15 -0.05 -0.07 -0.04 1.41 1.11 1a5uE1 ASP 3023 H 0.06 -0.06 0.16 -0.55 8.40 8.01 1a5uE1 ASP 3023 HA 0.14 0.27 0.76 -0.75 4.63 5.04 1a5uE1 ASP 3023 HB2 0.06 -0.12 0.17 -0.04 2.71 2.77 1a5uE1 ASP 3023 HB3 0.07 -0.03 0.04 -0.04 2.70 2.74 1a5uE1 THR 3024 H 0.11 -0.04 0.11 -0.55 8.28 7.91 1a5uE1 THR 3024 HA 0.22 0.40 0.98 -0.75 4.39 5.24 1a5uE1 THR 3024 HB 0.12 -0.09 0.18 -0.04 4.32 4.48 1a5uE1 THR 3024 HG23 0.07 0.04 -0.02 -0.04 1.22 1.27 1a5uE1 PHE 3025 H 0.32 0.18 0.17 -0.55 8.34 8.45 1a5uE1 PHE 3025 HA 0.32 0.23 0.49 -0.75 4.62 4.91 1a5uE1 PHE 3025 HB2 0.20 0.10 0.09 -0.04 3.15 3.50 1a5uE1 PHE 3025 HB3 0.11 -0.04 0.15 -0.04 3.06 3.24 1a5uE1 PHE 3025 HD2 0.15 -0.01 0.06 -0.04 7.28 7.45 1a5uE1 PHE 3025 HE2 0.13 0.04 -0.03 -0.04 7.38 7.49 1a5uE1 PHE 3025 HZ 0.07 0.04 -0.04 -0.04 7.32 7.35 1a5uE1 LEU 3026 H 0.00 0.06 -0.04 -0.55 8.37 7.85 1a5uE1 LEU 3026 HA -0.31 0.11 0.38 -0.75 4.35 3.78 1a5uE1 LEU 3026 HB2 -0.06 0.02 0.12 -0.04 1.64 1.68 1a5uE1 LEU 3026 HB3 -0.03 -0.12 0.06 -0.04 1.64 1.50 1a5uE1 LEU 3026 HG -0.06 0.03 -0.19 -0.04 1.64 1.38 1a5uE1 LEU 3026 HD13 -0.12 0.01 0.04 -0.04 0.93 0.82 1a5uE1 LEU 3026 HD23 -0.03 0.01 -0.00 -0.04 0.89 0.82 1a5uE1 GLU 3027 H -0.01 -0.03 -0.28 -0.55 8.60 7.73 1a5uE1 GLU 3027 HA -0.06 0.06 0.41 -0.75 4.29 3.94 1a5uE1 GLU 3027 HB2 0.01 -0.13 0.11 -0.04 2.09 2.04 1a5uE1 GLU 3027 HB3 -0.01 0.10 0.00 -0.04 1.99 2.05 1a5uE1 GLU 3027 HG2 -0.01 -0.04 0.05 -0.04 2.34 2.29 1a5uE1 GLU 3027 HG3 -0.06 0.12 -0.03 -0.04 2.34 2.33 1a5uE1 HIS 3028 H 0.00 0.45 -0.33 -0.55 8.41 7.99 1a5uE1 HIS 3028 HA -0.33 0.13 0.44 -0.75 4.63 4.11 1a5uE1 HIS 3028 HB2 -1.18 0.04 0.03 -0.04 3.26 2.11 1a5uE1 HIS 3028 HB3 -0.08 0.05 0.15 -0.04 3.20 3.27 1a5uE1 HIS 3028 HD2 0.18 -0.07 -0.16 -0.04 6.97 6.88 1a5uE1 HIS 3028 HE1 -0.10 0.12 -0.25 -0.04 7.75 7.48 1a5uE1 MET 3029 H -0.18 0.41 -0.17 -0.55 8.47 7.99 1a5uE1 MET 3029 HA -0.19 0.06 0.41 -0.75 4.52 4.05 1a5uE1 MET 3029 HB2 -0.33 0.09 0.22 -0.04 2.15 2.09 1a5uE1 MET 3029 HB3 -0.18 -0.02 0.00 -0.04 2.03 1.79 1a5uE1 MET 3029 HG2 -0.10 -0.02 0.01 -0.04 2.63 2.47 1a5uE1 MET 3029 HG3 -0.11 0.04 0.03 -0.04 2.56 2.47 1a5uE1 MET 3029 HE3 -0.08 -0.01 -0.03 -0.04 2.10 1.94 1a5uE1 CYS 3030 H -0.14 0.61 0.02 -0.55 8.50 8.44 1a5uE1 CYS 3030 HA -0.08 -0.04 0.37 -0.75 4.58 4.08 1a5uE1 CYS 3030 HB2 -0.07 0.05 0.12 -0.04 2.97 3.03 1a5uE1 CYS 3030 HB3 -0.05 -0.04 0.03 -0.04 2.97 2.87 1a5uE1 ARG 3031 H -0.16 0.38 -0.66 -0.55 8.46 7.47 1a5uE1 ARG 3031 HA -0.02 0.09 0.59 -0.75 4.34 4.25 1a5uE1 ARG 3031 HB2 -0.16 0.00 0.02 -0.04 1.90 1.72 1a5uE1 ARG 3031 HB3 0.10 -0.14 0.02 -0.04 1.80 1.73 1a5uE1 ARG 3031 HG2 -0.05 -0.13 -0.10 -0.04 1.67 1.35 1a5uE1 ARG 3031 HG3 -0.15 0.65 0.13 -0.04 1.67 2.26 1a5uE1 ARG 3031 HD2 -0.25 0.05 -0.02 -0.04 3.22 2.96 1a5uE1 ARG 3031 HD3 -0.53 -0.06 -0.37 -0.04 3.22 2.22 1a5uE1 LEU 3032 H -0.15 0.73 -0.10 -0.55 8.37 8.30 1a5uE1 LEU 3032 HA -0.11 -0.03 0.47 -0.75 4.35 3.93 1a5uE1 LEU 3032 HB2 -0.08 -0.04 0.10 -0.04 1.64 1.58 1a5uE1 LEU 3032 HB3 -0.07 -0.06 0.04 -0.04 1.64 1.52 1a5uE1 LEU 3032 HG -0.23 0.15 0.21 -0.04 1.64 1.72 1a5uE1 LEU 3032 HD13 -0.04 -0.03 0.02 -0.04 0.93 0.84 1a5uE1 LEU 3032 HD23 -0.24 0.00 -0.00 -0.04 0.89 0.61 1a5uE1 ASP 3033 H -0.03 0.14 0.19 -0.55 8.40 8.15 1a5uE1 ASP 3033 HA -0.02 0.20 1.06 -0.75 4.63 5.11 1a5uE1 ASP 3033 HB2 -0.01 0.22 -0.06 -0.04 2.71 2.83 1a5uE1 ASP 3033 HB3 -0.01 -0.07 0.20 -0.04 2.70 2.78 1a5uE1 ILE 3034 H -0.02 0.21 0.09 -0.55 8.25 7.99 1a5uE1 ILE 3034 HA -0.01 0.13 0.29 -0.75 4.18 3.83 1a5uE1 ILE 3034 HB -0.01 0.03 0.13 -0.04 1.89 2.00 1a5uE1 ILE 3034 HG12 -0.01 -0.10 -0.08 -0.04 1.49 1.25 1a5uE1 ILE 3034 HG13 -0.01 0.05 -0.40 -0.04 1.21 0.82 1a5uE1 ILE 3034 HG23 -0.02 0.00 0.05 -0.04 0.93 0.92 1a5uE1 ILE 3034 HD13 -0.01 -0.01 -0.02 -0.04 0.88 0.80 1a5uE1 ASP 3035 H -0.01 -0.06 -0.66 -0.55 8.40 7.12 1a5uE1 ASP 3035 HA -0.01 0.20 0.71 -0.75 4.63 4.78 1a5uE1 ASP 3035 HB2 -0.01 -0.03 -0.03 -0.04 2.71 2.59 1a5uE1 ASP 3035 HB3 -0.01 0.05 0.10 -0.04 2.70 2.80 1a5uE1 SER 3036 H -0.01 0.72 -0.12 -0.55 8.46 8.50 1a5uE1 SER 3036 HA 0.00 0.19 0.68 -0.75 4.49 4.60 1a5uE1 SER 3036 HB2 0.00 -0.05 0.07 -0.04 3.95 3.93 1a5uE1 SER 3036 HB3 0.01 0.04 0.10 -0.04 3.93 4.04 1a5uE1 ALA 3037 H 0.01 0.21 0.23 -0.55 8.40 8.30 1a5uE1 ALA 3037 HA 0.01 0.25 0.89 -0.75 4.34 4.73 1a5uE1 ALA 3037 HB3 0.01 0.03 0.11 -0.04 1.41 1.52 1a5uE1 PRO 3038 HA 0.02 -0.05 0.60 -0.51 4.44 4.49 1a5uE1 PRO 3038 HB2 0.00 0.26 0.06 -0.04 2.28 2.56 1a5uE1 PRO 3038 HB3 0.01 0.10 0.17 -0.04 2.02 2.26 1a5uE1 PRO 3038 HG2 -0.01 0.05 -0.03 -0.04 2.03 2.01 1a5uE1 PRO 3038 HG3 0.00 -0.03 -0.02 -0.04 2.03 1.94 1a5uE1 PRO 3038 HD2 0.01 0.08 0.20 -0.04 3.68 3.92 1a5uE1 PRO 3038 HD3 0.01 0.21 0.29 -0.04 3.65 4.11 1a5uE1 ILE 3039 H 0.01 0.09 0.21 -0.55 8.25 8.01 1a5uE1 ILE 3039 HA 0.01 0.08 0.55 -0.75 4.18 4.07 1a5uE1 ILE 3039 HB -0.04 -0.10 0.20 -0.04 1.89 1.91 1a5uE1 ILE 3039 HG12 -0.00 -0.08 0.15 -0.04 1.49 1.51 1a5uE1 ILE 3039 HG13 -0.01 0.16 0.03 -0.04 1.21 1.35 1a5uE1 ILE 3039 HG23 -0.01 0.01 0.09 -0.04 0.93 0.98 1a5uE1 ILE 3039 HD13 -0.08 0.01 0.04 -0.04 0.88 0.81 1a5uE1 THR 3040 H 0.04 0.14 0.18 -0.55 8.28 8.10 1a5uE1 THR 3040 HA 0.08 0.13 0.59 -0.75 4.39 4.44 1a5uE1 THR 3040 HB 0.14 -0.01 0.08 -0.04 4.32 4.49 1a5uE1 THR 3040 HG23 0.07 -0.02 0.05 -0.04 1.22 1.28 1a5uE1 ALA 3041 H -0.06 0.01 -0.04 -0.55 8.40 7.76 1a5uE1 ALA 3041 HA 0.24 0.08 0.44 -0.75 4.34 4.35 1a5uE1 ALA 3041 HB3 -0.75 0.01 0.00 -0.04 1.41 0.64 1a5uE1 ARG 3042 H 0.36 0.22 0.11 -0.55 8.46 8.59 1a5uE1 ARG 3042 HA 0.06 0.10 0.84 -0.75 4.34 4.59 1a5uE1 ARG 3042 HB2 -0.15 0.09 -0.00 -0.04 1.90 1.80 1a5uE1 ARG 3042 HB3 0.22 0.02 0.16 -0.04 1.80 2.15 1a5uE1 ARG 3042 HG2 -0.01 -0.14 -0.08 -0.04 1.67 1.41 1a5uE1 ARG 3042 HG3 -0.18 0.14 0.08 -0.04 1.67 1.67 1a5uE1 ARG 3042 HD2 0.06 0.19 -0.13 -0.04 3.22 3.29 1a5uE1 ARG 3042 HD3 0.04 -0.09 -0.04 -0.04 3.22 3.09 1a5uE1 ASN 3043 H 0.09 0.19 0.04 -0.55 8.53 8.32 1a5uE1 ASN 3043 HA 0.02 0.11 0.54 -0.75 4.76 4.67 1a5uE1 ASN 3043 HB2 0.09 0.02 0.04 -0.04 2.88 2.99 1a5uE1 ASN 3043 HB3 0.10 -0.02 -0.03 -0.04 2.79 2.80 1a5uE1 ASN 3043 HD21 0.10 0.19 -0.20 -0.04 7.03 7.08 1a5uE1 ASN 3043 HD22 0.13 0.01 -0.07 -0.04 7.74 7.77 1a5uE1 THR 3044 H 0.03 0.03 -0.11 -0.55 8.28 7.67 1a5uE1 THR 3044 HA 0.00 0.22 0.71 -0.75 4.39 4.57 1a5uE1 THR 3044 HB 0.01 -0.07 -0.02 -0.04 4.32 4.19 1a5uE1 THR 3044 HG23 -0.00 0.04 -0.21 -0.04 1.22 1.01 1a5uE1 GLY 3045 H -0.01 0.49 0.35 -0.55 8.43 8.71 1a5uE1 GLY 3045 HA2 -0.01 0.12 0.48 -0.51 4.01 4.09 1a5uE1 GLY 3045 HA3 0.01 0.15 0.37 -0.51 4.01 4.03 1a5uE1 ILE 3046 H -0.03 0.29 0.24 -0.55 8.25 8.21 1a5uE1 ILE 3046 HA -0.00 0.21 1.14 -0.75 4.18 4.78 1a5uE1 ILE 3046 HB -0.00 0.26 0.11 -0.04 1.89 2.22 1a5uE1 ILE 3046 HG12 0.02 -0.15 -0.13 -0.04 1.49 1.20 1a5uE1 ILE 3046 HG13 0.02 0.14 -0.42 -0.04 1.21 0.92 1a5uE1 ILE 3046 HG23 0.01 -0.07 -0.27 -0.04 0.93 0.57 1a5uE1 ILE 3046 HD13 0.08 0.03 -0.17 -0.04 0.88 0.78 1a5uE1 ILE 3047 H -0.00 0.61 0.29 -0.55 8.25 8.59 1a5uE1 ILE 3047 HA 0.03 0.22 0.87 -0.75 4.18 4.54 1a5uE1 ILE 3047 HB 0.01 -0.08 0.04 -0.04 1.89 1.82 1a5uE1 ILE 3047 HG12 0.07 0.05 -0.24 -0.04 1.49 1.33 1a5uE1 ILE 3047 HG13 0.00 0.07 -0.32 -0.04 1.21 0.92 1a5uE1 ILE 3047 HG23 0.15 -0.03 -0.35 -0.04 0.93 0.65 1a5uE1 ILE 3047 HD13 -0.05 -0.01 -0.28 -0.04 0.88 0.50 1a5uE1 CYS 3048 H 0.04 0.92 0.36 -0.55 8.50 9.27 1a5uE1 CYS 3048 HA 0.04 0.07 1.08 -0.75 4.58 5.01 1a5uE1 CYS 3048 HB2 0.03 0.04 0.04 -0.04 2.97 3.04 1a5uE1 CYS 3048 HB3 0.03 -0.02 -0.06 -0.04 2.97 2.88 1a5uE1 THR 3049 H 0.05 0.35 0.24 -0.55 8.28 8.38 1a5uE1 THR 3049 HA 0.09 0.31 0.75 -0.75 4.39 4.78 1a5uE1 THR 3049 HB 0.05 -0.06 0.26 -0.04 4.32 4.53 1a5uE1 THR 3049 HG23 0.07 -0.03 -0.07 -0.04 1.22 1.15 1a5uE1 ILE 3050 H 0.09 0.47 0.21 -0.55 8.25 8.47 1a5uE1 ILE 3050 HA 0.06 0.20 0.98 -0.75 4.18 4.67 1a5uE1 ILE 3050 HB 0.09 -0.06 0.00 -0.04 1.89 1.88 1a5uE1 ILE 3050 HG12 0.06 -0.03 -0.08 -0.04 1.49 1.40 1a5uE1 ILE 3050 HG13 0.05 0.04 -0.11 -0.04 1.21 1.16 1a5uE1 ILE 3050 HG23 0.05 0.02 -0.26 -0.04 0.93 0.70 1a5uE1 ILE 3050 HD13 0.04 0.05 -0.37 -0.04 0.88 0.56 1a5uE1 GLY 3051 H 0.06 0.20 0.14 -0.55 8.43 8.28 1a5uE1 GLY 3051 HA2 0.19 0.14 0.73 -0.51 4.01 4.57 1a5uE1 GLY 3051 HA3 0.07 0.04 0.39 -0.51 4.01 4.00 1a5uE1 PRO 3052 HA 0.09 0.02 0.45 -0.51 4.44 4.49 1a5uE1 PRO 3052 HB2 0.02 0.10 0.09 -0.04 2.28 2.45 1a5uE1 PRO 3052 HB3 0.07 -0.02 0.13 -0.04 2.02 2.16 1a5uE1 PRO 3052 HG2 -0.01 0.07 0.13 -0.04 2.03 2.18 1a5uE1 PRO 3052 HG3 0.01 -0.01 0.09 -0.04 2.03 2.08 1a5uE1 PRO 3052 HD2 0.01 0.18 0.20 -0.04 3.68 4.03 1a5uE1 PRO 3052 HD3 0.06 0.05 0.20 -0.04 3.65 3.93 1a5uE1 ALA 3053 H 0.01 0.62 -0.02 -0.55 8.40 8.47 1a5uE1 ALA 3053 HA -0.01 0.10 0.52 -0.75 4.34 4.20 1a5uE1 ALA 3053 HB3 -0.01 0.02 -0.19 -0.04 1.41 1.19 1a5uE1 SER 3054 H 0.02 0.16 -0.19 -0.55 8.46 7.91 1a5uE1 SER 3054 HA 0.01 0.21 0.96 -0.75 4.49 4.91 1a5uE1 SER 3054 HB2 0.03 -0.03 -0.01 -0.04 3.95 3.90 1a5uE1 SER 3054 HB3 0.02 0.02 -0.02 -0.04 3.93 3.91 1a5uE1 ARG 3055 H 0.01 0.29 -0.11 -0.55 8.46 8.09 1a5uE1 ARG 3055 HA -0.00 0.02 0.30 -0.75 4.34 3.90 1a5uE1 ARG 3055 HB2 -0.02 0.13 0.09 -0.04 1.90 2.06 1a5uE1 ARG 3055 HB3 -0.07 -0.06 -0.17 -0.04 1.80 1.46 1a5uE1 ARG 3055 HG2 -0.09 -0.06 -0.05 -0.04 1.67 1.42 1a5uE1 ARG 3055 HG3 0.02 0.25 -0.22 -0.04 1.67 1.67 1a5uE1 ARG 3055 HD2 -0.14 -0.06 -0.16 -0.04 3.22 2.81 1a5uE1 ARG 3055 HD3 -0.21 0.00 -0.08 -0.04 3.22 2.90 1a5uE1 SER 3056 H -0.01 0.12 -0.23 -0.55 8.46 7.80 1a5uE1 SER 3056 HA -0.02 0.05 0.44 -0.75 4.49 4.20 1a5uE1 SER 3056 HB2 -0.01 -0.23 -0.08 -0.04 3.95 3.59 1a5uE1 SER 3056 HB3 -0.01 0.09 0.08 -0.04 3.93 4.05 1a5uE1 VAL 3057 H -0.01 0.15 0.20 -0.55 8.24 8.03 1a5uE1 VAL 3057 HA 0.01 0.19 0.35 -0.75 4.13 3.93 1a5uE1 VAL 3057 HB -0.01 -0.08 0.18 -0.04 2.12 2.16 1a5uE1 VAL 3057 HG13 -0.02 0.03 -0.14 -0.04 0.97 0.80 1a5uE1 VAL 3057 HG23 -0.01 0.07 0.15 -0.04 0.95 1.11 1a5uE1 GLU 3058 H -0.01 0.03 -0.13 -0.55 8.60 7.94 1a5uE1 GLU 3058 HA -0.00 0.14 0.38 -0.75 4.29 4.06 1a5uE1 GLU 3058 HB2 -0.01 0.00 0.08 -0.04 2.09 2.13 1a5uE1 GLU 3058 HB3 -0.00 -0.04 0.02 -0.04 1.99 1.92 1a5uE1 GLU 3058 HG2 0.01 0.02 -0.12 -0.04 2.34 2.21 1a5uE1 GLU 3058 HG3 -0.00 0.04 0.04 -0.04 2.34 2.38 1a5uE1 THR 3059 H 0.01 0.02 -0.36 -0.55 8.28 7.39 1a5uE1 THR 3059 HA 0.02 0.06 0.47 -0.75 4.39 4.18 1a5uE1 THR 3059 HB 0.01 0.12 -0.03 -0.04 4.32 4.37 1a5uE1 THR 3059 HG23 0.01 0.02 -0.07 -0.04 1.22 1.15 1a5uE1 LEU 3060 H 0.02 0.68 -0.14 -0.55 8.37 8.39 1a5uE1 LEU 3060 HA 0.04 0.00 0.43 -0.75 4.35 4.06 1a5uE1 LEU 3060 HB2 0.04 0.07 0.07 -0.04 1.64 1.77 1a5uE1 LEU 3060 HB3 0.05 -0.04 -0.02 -0.04 1.64 1.59 1a5uE1 LEU 3060 HG 0.02 0.25 -0.13 -0.04 1.64 1.74 1a5uE1 LEU 3060 HD13 0.02 -0.06 -0.27 -0.04 0.93 0.58 1a5uE1 LEU 3060 HD23 0.03 -0.07 -0.06 -0.04 0.89 0.76 1a5uE1 LYS 3061 H 0.05 0.38 -0.38 -0.55 8.42 7.92 1a5uE1 LYS 3061 HA 0.25 0.11 0.39 -0.75 4.32 4.32 1a5uE1 LYS 3061 HB2 0.05 0.12 0.17 -0.04 1.87 2.18 1a5uE1 LYS 3061 HB3 0.15 -0.01 -0.04 -0.04 1.79 1.85 1a5uE1 LYS 3061 HG2 -0.21 0.07 0.06 -0.04 1.46 1.34 1a5uE1 LYS 3061 HG3 0.00 -0.02 0.08 -0.04 1.46 1.48 1a5uE1 LYS 3061 HD2 -0.04 -0.06 -0.18 -0.04 1.69 1.37 1a5uE1 LYS 3061 HD3 -0.03 -0.04 0.02 -0.04 1.68 1.58 1a5uE1 LYS 3061 HE2 -0.23 0.04 0.01 -0.04 2.99 2.77 1a5uE1 LYS 3061 HE3 -0.18 0.05 0.01 -0.04 2.99 2.83 1a5uE1 GLU 3062 H 0.07 0.28 -0.21 -0.55 8.60 8.19 1a5uE1 GLU 3062 HA 0.06 0.08 0.48 -0.75 4.29 4.15 1a5uE1 GLU 3062 HB2 0.03 0.17 0.20 -0.04 2.09 2.46 1a5uE1 GLU 3062 HB3 0.03 -0.05 0.01 -0.04 1.99 1.93 1a5uE1 GLU 3062 HG2 0.04 0.08 0.08 -0.04 2.34 2.51 1a5uE1 GLU 3062 HG3 0.03 -0.05 0.04 -0.04 2.34 2.31 1a5uE1 MET 3063 H 0.04 0.47 -0.15 -0.55 8.47 8.29 1a5uE1 MET 3063 HA 0.01 -0.01 0.40 -0.75 4.52 4.17 1a5uE1 MET 3063 HB2 0.03 0.05 0.16 -0.04 2.15 2.35 1a5uE1 MET 3063 HB3 0.01 -0.03 -0.00 -0.04 2.03 1.97 1a5uE1 MET 3063 HG2 0.02 -0.03 -0.02 -0.04 2.63 2.55 1a5uE1 MET 3063 HG3 0.02 0.01 -0.06 -0.04 2.56 2.50 1a5uE1 MET 3063 HE3 0.02 -0.02 -0.10 -0.04 2.10 1.96 1a5uE1 ILE 3064 H 0.05 0.44 -0.42 -0.55 8.25 7.76 1a5uE1 ILE 3064 HA -0.06 0.12 0.56 -0.75 4.18 4.05 1a5uE1 ILE 3064 HB 0.09 0.11 0.14 -0.04 1.89 2.19 1a5uE1 ILE 3064 HG12 -0.03 0.10 -0.05 -0.04 1.49 1.47 1a5uE1 ILE 3064 HG13 0.05 -0.03 -0.04 -0.04 1.21 1.15 1a5uE1 ILE 3064 HG23 -0.34 0.02 -0.23 -0.04 0.93 0.34 1a5uE1 ILE 3064 HD13 0.14 -0.01 -0.12 -0.04 0.88 0.85 1a5uE1 LYS 3065 H -0.01 0.36 -0.07 -0.55 8.42 8.15 1a5uE1 LYS 3065 HA -0.17 0.10 0.51 -0.75 4.32 4.01 1a5uE1 LYS 3065 HB2 0.01 -0.04 0.19 -0.04 1.87 1.99 1a5uE1 LYS 3065 HB3 -0.03 -0.05 0.03 -0.04 1.79 1.69 1a5uE1 LYS 3065 HG2 -0.03 -0.01 0.06 -0.04 1.46 1.44 1a5uE1 LYS 3065 HG3 -0.03 0.11 0.10 -0.04 1.46 1.60 1a5uE1 LYS 3065 HD2 0.28 -0.02 -0.13 -0.04 1.69 1.77 1a5uE1 LYS 3065 HD3 0.09 -0.09 -0.03 -0.04 1.68 1.60 1a5uE1 LYS 3065 HE2 0.07 -0.04 -0.01 -0.04 2.99 2.97 1a5uE1 LYS 3065 HE3 0.14 0.05 0.00 -0.04 2.99 3.14 1a5uE1 SER 3066 H -0.04 0.46 -0.37 -0.55 8.46 7.97 1a5uE1 SER 3066 HA -0.09 0.12 0.68 -0.75 4.49 4.45 1a5uE1 SER 3066 HB2 -0.02 -0.08 0.06 -0.04 3.95 3.87 1a5uE1 SER 3066 HB3 -0.01 0.18 0.06 -0.04 3.93 4.12 1a5uE1 GLY 3067 H -0.09 0.31 -0.44 -0.55 8.43 7.67 1a5uE1 GLY 3067 HA2 -0.10 0.08 0.22 -0.51 4.01 3.70 1a5uE1 GLY 3067 HA3 -0.09 0.13 0.93 -0.51 4.01 4.47 1a5uE1 MET 3068 H -0.05 0.60 0.21 -0.55 8.47 8.68 1a5uE1 MET 3068 HA -0.04 -0.04 0.45 -0.75 4.52 4.14 1a5uE1 MET 3068 HB2 -0.01 -0.13 -0.00 -0.04 2.15 1.96 1a5uE1 MET 3068 HB3 -0.02 0.07 -0.14 -0.04 2.03 1.90 1a5uE1 MET 3068 HG2 -0.05 0.07 -0.57 -0.04 2.63 2.04 1a5uE1 MET 3068 HG3 -0.01 0.02 -0.09 -0.04 2.56 2.44 1a5uE1 MET 3068 HE3 0.03 -0.00 -0.16 -0.04 2.10 1.93 1a5uE1 ASN 3069 H -0.09 0.61 0.50 -0.55 8.53 9.00 1a5uE1 ASN 3069 HA -0.37 0.35 1.12 -0.75 4.76 5.11 1a5uE1 ASN 3069 HB2 -0.19 -0.11 0.15 -0.04 2.88 2.69 1a5uE1 ASN 3069 HB3 -0.90 0.03 0.17 -0.04 2.79 2.04 1a5uE1 ASN 3069 HD21 -0.07 0.04 -0.06 -0.04 7.03 6.90 1a5uE1 ASN 3069 HD22 -0.28 0.05 0.01 -0.04 7.74 7.48 1a5uE1 VAL 3070 H -0.06 0.27 0.38 -0.55 8.24 8.27 1a5uE1 VAL 3070 HA -0.02 0.27 0.87 -0.75 4.13 4.50 1a5uE1 VAL 3070 HB 0.05 -0.16 -0.02 -0.04 2.12 1.96 1a5uE1 VAL 3070 HG13 0.11 -0.01 -0.33 -0.04 0.97 0.70 1a5uE1 VAL 3070 HG23 0.03 0.03 -0.33 -0.04 0.95 0.64 1a5uE1 ALA 3071 H 0.02 0.55 0.24 -0.55 8.40 8.67 1a5uE1 ALA 3071 HA 0.05 0.36 0.99 -0.75 4.34 4.98 1a5uE1 ALA 3071 HB3 0.04 -0.01 0.03 -0.04 1.41 1.43 1a5uE1 ARG 3072 H 0.08 0.79 0.38 -0.55 8.46 9.15 1a5uE1 ARG 3072 HA 0.01 0.36 1.15 -0.75 4.34 5.10 1a5uE1 ARG 3072 HB2 0.29 0.06 -0.24 -0.04 1.90 1.97 1a5uE1 ARG 3072 HB3 0.16 -0.00 -0.20 -0.04 1.80 1.71 1a5uE1 ARG 3072 HG2 0.13 -0.11 -0.46 -0.04 1.67 1.19 1a5uE1 ARG 3072 HG3 0.16 0.03 -0.31 -0.04 1.67 1.51 1a5uE1 ARG 3072 HD2 0.39 0.06 -0.24 -0.04 3.22 3.39 1a5uE1 ARG 3072 HD3 0.16 -0.03 -0.18 -0.04 3.22 3.13 1a5uE1 MET 3073 H 0.03 0.66 0.27 -0.55 8.47 8.89 1a5uE1 MET 3073 HA 0.09 0.16 0.76 -0.75 4.52 4.78 1a5uE1 MET 3073 HB2 0.10 0.10 0.23 -0.04 2.15 2.54 1a5uE1 MET 3073 HB3 -0.34 -0.04 0.04 -0.04 2.03 1.65 1a5uE1 MET 3073 HG2 0.20 0.05 0.03 -0.04 2.63 2.88 1a5uE1 MET 3073 HG3 0.31 0.02 0.05 -0.04 2.56 2.90 1a5uE1 MET 3073 HE3 0.07 0.07 -0.05 -0.04 2.10 2.15 1a5uE1 ASN 3074 H 0.11 0.23 0.11 -0.55 8.53 8.43 1a5uE1 ASN 3074 HA 0.14 0.09 0.78 -0.75 4.76 5.01 1a5uE1 ASN 3074 HB2 0.15 0.01 0.07 -0.04 2.88 3.06 1a5uE1 ASN 3074 HB3 0.24 0.01 0.16 -0.04 2.79 3.16 1a5uE1 ASN 3074 HD21 0.20 0.00 -0.05 -0.04 7.03 7.14 1a5uE1 ASN 3074 HD22 0.20 -0.02 -0.04 -0.04 7.74 7.84 1a5uE1 PHE 3075 H 0.32 0.76 0.36 -0.55 8.34 9.22 1a5uE1 PHE 3075 HA 0.03 0.15 0.38 -0.75 4.62 4.44 1a5uE1 PHE 3075 HB2 -0.04 0.15 0.10 -0.04 3.15 3.32 1a5uE1 PHE 3075 HB3 0.01 -0.09 0.04 -0.04 3.06 2.98 1a5uE1 PHE 3075 HD2 -0.16 0.04 -0.03 -0.04 7.28 7.09 1a5uE1 PHE 3075 HE2 -0.66 -0.01 -0.04 -0.04 7.38 6.62 1a5uE1 PHE 3075 HZ -0.10 0.04 -0.09 -0.04 7.32 7.13 1a5uE1 SER 3076 H 0.14 0.04 -0.42 -0.55 8.46 7.68 1a5uE1 SER 3076 HA 0.02 0.03 0.38 -0.75 4.49 4.17 1a5uE1 SER 3076 HB2 0.08 -0.07 -0.01 -0.04 3.95 3.91 1a5uE1 SER 3076 HB3 -0.20 0.05 -0.00 -0.04 3.93 3.74 1a5uE1 HIS 3077 H 0.12 0.39 -0.44 -0.55 8.41 7.94 1a5uE1 HIS 3077 HA -0.02 0.19 0.83 -0.75 4.63 4.87 1a5uE1 HIS 3077 HB2 -0.03 0.00 -0.00 -0.04 3.26 3.19 1a5uE1 HIS 3077 HB3 -0.11 -0.07 0.12 -0.04 3.20 3.09 1a5uE1 HIS 3077 HD2 0.05 -0.11 -0.14 -0.04 6.97 6.73 1a5uE1 HIS 3077 HE1 0.04 0.11 0.02 -0.04 7.75 7.88 1a5uE1 GLY 3078 H -0.13 0.08 0.12 -0.55 8.43 7.95 1a5uE1 GLY 3078 HA2 -0.45 -0.02 0.32 -0.51 4.01 3.36 1a5uE1 GLY 3078 HA3 -0.68 0.03 0.45 -0.51 4.01 3.30 1a5uE1 THR 3079 H -0.26 0.13 0.27 -0.55 8.28 7.87 1a5uE1 THR 3079 HA -0.03 0.28 0.68 -0.75 4.39 4.56 1a5uE1 THR 3079 HB -0.02 -0.02 0.15 -0.04 4.32 4.39 1a5uE1 THR 3079 HG23 -0.05 0.04 -0.19 -0.04 1.22 0.98 1a5uE1 HIS 3080 H 0.05 0.23 0.15 -0.55 8.41 8.29 1a5uE1 HIS 3080 HA -0.35 0.14 0.36 -0.75 4.63 4.02 1a5uE1 HIS 3080 HB2 -0.01 -0.02 0.13 -0.04 3.26 3.32 1a5uE1 HIS 3080 HB3 -0.13 0.09 0.02 -0.04 3.20 3.14 1a5uE1 HIS 3080 HD2 -0.04 -0.08 -0.07 -0.04 6.97 6.73 1a5uE1 HIS 3080 HE1 0.08 0.08 -0.29 -0.04 7.75 7.58 1a5uE1 GLU 3081 H 0.09 0.05 -0.18 -0.55 8.60 8.02 1a5uE1 GLU 3081 HA 0.15 0.14 0.29 -0.75 4.29 4.10 1a5uE1 GLU 3081 HB2 0.08 0.07 0.05 -0.04 2.09 2.25 1a5uE1 GLU 3081 HB3 0.06 -0.07 0.06 -0.04 1.99 2.00 1a5uE1 GLU 3081 HG2 0.04 0.03 -0.47 -0.04 2.34 1.90 1a5uE1 GLU 3081 HG3 0.04 0.06 -0.05 -0.04 2.34 2.35 1a5uE1 TYR 3082 H 0.09 0.00 -0.25 -0.55 8.29 7.58 1a5uE1 TYR 3082 HA -0.07 0.12 0.47 -0.75 4.56 4.32 1a5uE1 TYR 3082 HB2 -0.18 -0.06 0.17 -0.04 3.06 2.95 1a5uE1 TYR 3082 HB3 -0.47 0.03 0.25 -0.04 2.98 2.75 1a5uE1 TYR 3082 HD2 -0.34 0.02 -0.11 -0.04 7.15 6.69 1a5uE1 TYR 3082 HE2 -0.08 0.04 -0.04 -0.04 6.85 6.74 1a5uE1 HIS 3083 H -0.11 0.47 -0.01 -0.55 8.41 8.22 1a5uE1 HIS 3083 HA 0.09 0.02 0.37 -0.75 4.63 4.34 1a5uE1 HIS 3083 HB2 -0.25 0.08 0.08 -0.04 3.26 3.13 1a5uE1 HIS 3083 HB3 0.08 0.00 -0.00 -0.04 3.20 3.23 1a5uE1 HIS 3083 HD2 -1.22 -0.04 -0.16 -0.04 6.97 5.51 1a5uE1 HIS 3083 HE1 -0.06 -0.04 -0.06 -0.04 7.75 7.56 1a5uE1 ALA 3084 H 0.25 0.54 -0.18 -0.55 8.40 8.47 1a5uE1 ALA 3084 HA 0.30 0.08 0.45 -0.75 4.34 4.42 1a5uE1 ALA 3084 HB3 0.29 0.02 0.04 -0.04 1.41 1.72 1a5uE1 GLU 3085 H 0.04 0.41 -0.26 -0.55 8.60 8.25 1a5uE1 GLU 3085 HA 0.01 0.09 0.51 -0.75 4.29 4.16 1a5uE1 GLU 3085 HB2 -0.04 0.05 0.16 -0.04 2.09 2.22 1a5uE1 GLU 3085 HB3 -0.15 0.07 0.14 -0.04 1.99 2.00 1a5uE1 GLU 3085 HG2 -0.06 -0.03 -0.04 -0.04 2.34 2.17 1a5uE1 GLU 3085 HG3 -0.03 -0.01 0.05 -0.04 2.34 2.32 1a5uE1 THR 3086 H -0.05 0.48 -0.07 -0.55 8.28 8.10 1a5uE1 THR 3086 HA -0.05 0.07 0.40 -0.75 4.39 4.05 1a5uE1 THR 3086 HB 0.12 0.08 0.17 -0.04 4.32 4.65 1a5uE1 THR 3086 HG23 0.08 0.01 -0.19 -0.04 1.22 1.08 1a5uE1 ILE 3087 H 0.11 0.62 -0.13 -0.55 8.25 8.30 1a5uE1 ILE 3087 HA 0.07 -0.03 0.30 -0.75 4.18 3.77 1a5uE1 ILE 3087 HB 0.12 0.07 0.17 -0.04 1.89 2.21 1a5uE1 ILE 3087 HG12 0.12 -0.08 0.02 -0.04 1.49 1.52 1a5uE1 ILE 3087 HG13 0.19 0.17 0.16 -0.04 1.21 1.69 1a5uE1 ILE 3087 HG23 0.06 0.00 -0.06 -0.04 0.93 0.89 1a5uE1 ILE 3087 HD13 0.24 -0.03 -0.08 -0.04 0.88 0.98 1a5uE1 LYS 3088 H 0.05 0.40 -0.51 -0.55 8.42 7.80 1a5uE1 LYS 3088 HA 0.03 0.03 0.41 -0.75 4.32 4.03 1a5uE1 LYS 3088 HB2 0.03 0.01 0.13 -0.04 1.87 2.00 1a5uE1 LYS 3088 HB3 0.01 0.18 0.24 -0.04 1.79 2.18 1a5uE1 LYS 3088 HG2 0.01 -0.02 -0.34 -0.04 1.46 1.06 1a5uE1 LYS 3088 HG3 0.01 -0.03 0.00 -0.04 1.46 1.41 1a5uE1 LYS 3088 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.65 1a5uE1 LYS 3088 HD3 0.00 -0.03 -0.01 -0.04 1.68 1.61 1a5uE1 LYS 3088 HE2 0.00 -0.01 -0.04 -0.04 2.99 2.90 1a5uE1 LYS 3088 HE3 0.00 0.01 -0.02 -0.04 2.99 2.95 1a5uE1 ASN 3089 H 0.01 0.64 -0.01 -0.55 8.53 8.62 1a5uE1 ASN 3089 HA 0.00 -0.05 0.53 -0.75 4.76 4.49 1a5uE1 ASN 3089 HB2 -0.01 0.20 0.26 -0.04 2.88 3.30 1a5uE1 ASN 3089 HB3 -0.00 -0.05 0.00 -0.04 2.79 2.70 1a5uE1 ASN 3089 HD21 -0.05 -0.11 -0.03 -0.04 7.03 6.79 1a5uE1 ASN 3089 HD22 -0.05 0.21 -0.02 -0.04 7.74 7.83 1a5uE1 VAL 3090 H 0.03 0.65 -0.06 -0.55 8.24 8.32 1a5uE1 VAL 3090 HA 0.05 0.02 0.39 -0.75 4.13 3.84 1a5uE1 VAL 3090 HB 0.05 0.11 0.11 -0.04 2.12 2.35 1a5uE1 VAL 3090 HG13 0.05 0.01 -0.25 -0.04 0.97 0.74 1a5uE1 VAL 3090 HG23 0.05 -0.00 -0.07 -0.04 0.95 0.88 1a5uE1 ARG 3091 H 0.05 0.57 -0.14 -0.55 8.46 8.39 1a5uE1 ARG 3091 HA 0.08 0.04 0.41 -0.75 4.34 4.13 1a5uE1 ARG 3091 HB2 0.04 0.13 0.17 -0.04 1.90 2.20 1a5uE1 ARG 3091 HB3 0.05 -0.05 0.07 -0.04 1.80 1.83 1a5uE1 ARG 3091 HG2 0.07 -0.02 0.03 -0.04 1.67 1.71 1a5uE1 ARG 3091 HG3 0.05 0.17 0.11 -0.04 1.67 1.96 1a5uE1 ARG 3091 HD2 0.03 -0.02 -0.04 -0.04 3.22 3.15 1a5uE1 ARG 3091 HD3 0.04 -0.04 0.01 -0.04 3.22 3.19 1a5uE1 THR 3092 H 0.03 0.31 -0.39 -0.55 8.28 7.68 1a5uE1 THR 3092 HA 0.02 0.04 0.48 -0.75 4.39 4.18 1a5uE1 THR 3092 HB 0.01 0.04 0.25 -0.04 4.32 4.58 1a5uE1 THR 3092 HG23 -0.01 -0.03 -0.08 -0.04 1.22 1.06 1a5uE1 ALA 3093 H 0.04 0.70 -0.02 -0.55 8.40 8.57 1a5uE1 ALA 3093 HA -0.02 -0.04 0.37 -0.75 4.34 3.90 1a5uE1 ALA 3093 HB3 0.08 0.01 0.01 -0.04 1.41 1.46 1a5uE1 THR 3094 H 0.11 0.74 -0.05 -0.55 8.28 8.53 1a5uE1 THR 3094 HA 0.30 0.08 0.33 -0.75 4.39 4.35 1a5uE1 THR 3094 HB 0.16 -0.01 0.13 -0.04 4.32 4.57 1a5uE1 THR 3094 HG23 0.22 0.03 -0.07 -0.04 1.22 1.35 1a5uE1 GLU 3095 H 0.13 0.53 -0.27 -0.55 8.60 8.45 1a5uE1 GLU 3095 HA 0.20 0.02 0.48 -0.75 4.29 4.23 1a5uE1 GLU 3095 HB2 0.04 0.08 0.14 -0.04 2.09 2.31 1a5uE1 GLU 3095 HB3 0.02 -0.11 0.12 -0.04 1.99 1.98 1a5uE1 GLU 3095 HG2 0.12 0.32 0.18 -0.04 2.34 2.91 1a5uE1 GLU 3095 HG3 0.06 -0.10 0.05 -0.04 2.34 2.30 1a5uE1 SER 3096 H -0.03 0.48 -0.55 -0.55 8.46 7.81 1a5uE1 SER 3096 HA -0.13 -0.04 0.43 -0.75 4.49 3.99 1a5uE1 SER 3096 HB2 -0.30 -0.14 0.14 -0.04 3.95 3.61 1a5uE1 SER 3096 HB3 -0.21 0.08 0.17 -0.04 3.93 3.94 1a5uE1 PHE 3097 H 0.25 0.49 -0.44 -0.55 8.34 8.09 1a5uE1 PHE 3097 HA 0.08 0.14 0.95 -0.75 4.62 5.03 1a5uE1 PHE 3097 HB2 0.28 0.13 0.06 -0.04 3.15 3.58 1a5uE1 PHE 3097 HB3 0.14 0.05 0.01 -0.04 3.06 3.22 1a5uE1 PHE 3097 HD2 0.06 0.09 0.05 -0.04 7.28 7.44 1a5uE1 PHE 3097 HE2 0.02 -0.06 -0.03 -0.04 7.38 7.26 1a5uE1 PHE 3097 HZ 0.01 0.00 0.04 -0.04 7.32 7.33 1a5uE1 ALA 3098 H 0.12 0.44 -0.23 -0.55 8.40 8.18 1a5uE1 ALA 3098 HA -0.46 0.05 0.24 -0.75 4.34 3.41 1a5uE1 ALA 3098 HB3 -0.22 0.01 0.09 -0.04 1.41 1.25 1a5uE1 SER 3099 H 0.03 0.12 -0.63 -0.55 8.46 7.43 1a5uE1 SER 3099 HA -0.01 0.01 0.37 -0.75 4.49 4.11 1a5uE1 SER 3099 HB2 0.00 -0.05 0.03 -0.04 3.95 3.88 1a5uE1 SER 3099 HB3 0.01 0.06 0.01 -0.04 3.93 3.98 1a5uE1 ASP 3100 H 0.09 0.31 -0.12 -0.55 8.40 8.14 1a5uE1 ASP 3100 HA 0.03 0.20 0.89 -0.75 4.63 4.99 1a5uE1 ASP 3100 HB2 0.05 -0.01 0.04 -0.04 2.71 2.76 1a5uE1 ASP 3100 HB3 0.09 0.06 0.16 -0.04 2.70 2.97 1a5uE1 PRO 3101 HA 0.11 0.11 0.35 -0.51 4.44 4.50 1a5uE1 PRO 3101 HB2 0.03 0.01 0.05 -0.04 2.28 2.32 1a5uE1 PRO 3101 HB3 0.02 0.06 0.14 -0.04 2.02 2.20 1a5uE1 PRO 3101 HG2 0.01 -0.04 0.05 -0.04 2.03 2.01 1a5uE1 PRO 3101 HG3 -0.00 0.04 0.08 -0.04 2.03 2.11 1a5uE1 PRO 3101 HD2 0.02 0.00 0.28 -0.04 3.68 3.93 1a5uE1 PRO 3101 HD3 0.01 0.59 -0.04 -0.04 3.65 4.17 1a5uE1 ILE 3102 H 0.04 -0.00 -1.16 -0.55 8.25 6.58 1a5uE1 ILE 3102 HA -0.01 0.20 0.67 -0.75 4.18 4.28 1a5uE1 ILE 3102 HB 0.00 -0.10 -0.06 -0.04 1.89 1.70 1a5uE1 ILE 3102 HG12 -0.03 0.04 -0.15 -0.04 1.49 1.31 1a5uE1 ILE 3102 HG13 -0.00 0.12 -0.16 -0.04 1.21 1.12 1a5uE1 ILE 3102 HG23 -0.04 0.00 0.05 -0.04 0.93 0.91 1a5uE1 ILE 3102 HD13 -0.01 -0.02 -0.08 -0.04 0.88 0.73 1a5uE1 LEU 3103 H 0.08 0.30 0.14 -0.55 8.37 8.35 1a5uE1 LEU 3103 HA -0.03 0.19 0.69 -0.75 4.35 4.45 1a5uE1 LEU 3103 HB2 0.03 -0.08 -0.17 -0.04 1.64 1.38 1a5uE1 LEU 3103 HB3 0.10 0.00 0.07 -0.04 1.64 1.76 1a5uE1 LEU 3103 HG -0.03 -0.02 0.16 -0.04 1.64 1.70 1a5uE1 LEU 3103 HD13 -0.07 0.03 0.12 -0.04 0.93 0.97 1a5uE1 LEU 3103 HD23 0.04 -0.03 0.03 -0.04 0.89 0.89 1a5uE1 TYR 3104 H 0.16 -0.18 0.09 -0.55 8.29 7.81 1a5uE1 TYR 3104 HA 0.04 0.07 0.66 -0.75 4.56 4.57 1a5uE1 TYR 3104 HB2 0.08 0.16 -0.28 -0.04 3.06 2.98 1a5uE1 TYR 3104 HB3 0.03 -0.07 0.03 -0.04 2.98 2.93 1a5uE1 TYR 3104 HD2 0.10 -0.06 -0.25 -0.04 7.15 6.90 1a5uE1 TYR 3104 HE2 0.08 0.00 -0.23 -0.04 6.85 6.66 1a5uE1 ARG 3105 H -0.40 0.18 0.16 -0.55 8.46 7.85 1a5uE1 ARG 3105 HA -0.21 0.25 0.80 -0.75 4.34 4.43 1a5uE1 ARG 3105 HB2 -0.31 -0.08 0.10 -0.04 1.90 1.57 1a5uE1 ARG 3105 HB3 -0.17 0.13 -0.07 -0.04 1.80 1.65 1a5uE1 ARG 3105 HG2 -0.06 0.04 -0.04 -0.04 1.67 1.57 1a5uE1 ARG 3105 HG3 -0.11 -0.01 -0.24 -0.04 1.67 1.27 1a5uE1 ARG 3105 HD2 -0.28 0.05 -0.05 -0.04 3.22 2.90 1a5uE1 ARG 3105 HD3 -0.23 0.05 -0.04 -0.04 3.22 2.95 1a5uE1 PRO 3106 HA -0.16 -0.03 0.49 -0.51 4.44 4.23 1a5uE1 PRO 3106 HB2 0.19 0.13 -0.02 -0.04 2.28 2.53 1a5uE1 PRO 3106 HB3 0.08 -0.09 -0.13 -0.04 2.02 1.84 1a5uE1 PRO 3106 HG2 -0.00 0.03 -0.08 -0.04 2.03 1.93 1a5uE1 PRO 3106 HG3 0.03 -0.10 -0.15 -0.04 2.03 1.77 1a5uE1 PRO 3106 HD2 -0.06 0.26 0.27 -0.04 3.68 4.11 1a5uE1 PRO 3106 HD3 -0.29 0.24 -0.16 -0.04 3.65 3.40 1a5uE1 VAL 3107 H 0.04 0.12 0.15 -0.55 8.24 8.00 1a5uE1 VAL 3107 HA -0.08 0.45 0.91 -0.75 4.13 4.65 1a5uE1 VAL 3107 HB 0.03 -0.12 0.03 -0.04 2.12 2.02 1a5uE1 VAL 3107 HG13 -0.01 -0.01 -0.28 -0.04 0.97 0.62 1a5uE1 VAL 3107 HG23 -0.07 0.08 -0.23 -0.04 0.95 0.69 1a5uE1 ALA 3108 H 0.01 0.58 0.31 -0.55 8.40 8.76 1a5uE1 ALA 3108 HA 0.08 0.05 0.70 -0.75 4.34 4.42 1a5uE1 ALA 3108 HB3 0.11 0.10 0.00 -0.04 1.41 1.58 1a5uE1 VAL 3109 H 0.04 0.17 0.23 -0.55 8.24 8.13 1a5uE1 VAL 3109 HA 0.02 0.19 1.03 -0.75 4.13 4.61 1a5uE1 VAL 3109 HB 0.02 0.00 0.16 -0.04 2.12 2.26 1a5uE1 VAL 3109 HG13 0.03 -0.02 -0.10 -0.04 0.97 0.84 1a5uE1 VAL 3109 HG23 0.04 0.04 -0.07 -0.04 0.95 0.92 1a5uE1 ALA 3110 H -0.04 0.62 0.33 -0.55 8.40 8.76 1a5uE1 ALA 3110 HA -0.21 0.24 1.18 -0.75 4.34 4.79 1a5uE1 ALA 3110 HB3 -0.57 0.01 -0.22 -0.04 1.41 0.59 1a5uE1 LEU 3111 H -0.27 0.61 0.33 -0.55 8.37 8.49 1a5uE1 LEU 3111 HA -0.06 0.16 0.93 -0.75 4.35 4.62 1a5uE1 LEU 3111 HB2 -0.17 0.05 0.05 -0.04 1.64 1.53 1a5uE1 LEU 3111 HB3 -0.21 0.01 0.16 -0.04 1.64 1.56 1a5uE1 LEU 3111 HG -0.64 0.04 -0.07 -0.04 1.64 0.93 1a5uE1 LEU 3111 HD13 -0.74 -0.00 -0.08 -0.04 0.93 0.07 1a5uE1 LEU 3111 HD23 -0.31 -0.05 -0.46 -0.04 0.89 0.04 1a5uE1 ASP 3112 H 0.06 0.69 0.32 -0.55 8.40 8.92 1a5uE1 ASP 3112 HA 0.05 0.24 1.05 -0.75 4.63 5.21 1a5uE1 ASP 3112 HB2 0.18 0.01 -0.12 -0.04 2.71 2.74 1a5uE1 ASP 3112 HB3 0.14 -0.11 0.13 -0.04 2.70 2.82 1a5uE1 THR 3113 H 0.04 0.55 0.27 -0.55 8.28 8.59 1a5uE1 THR 3113 HA 0.02 0.03 0.40 -0.75 4.39 4.08 1a5uE1 THR 3113 HB 0.04 0.26 0.26 -0.04 4.32 4.84 1a5uE1 THR 3113 HG23 0.09 -0.05 -0.22 -0.04 1.22 1.00 1a5uE1 LYS 3114 H 0.09 0.04 0.14 -0.55 8.42 8.13 1a5uE1 LYS 3114 HA 0.12 0.12 0.52 -0.75 4.32 4.33 1a5uE1 LYS 3114 HB2 0.09 -0.18 0.13 -0.04 1.87 1.87 1a5uE1 LYS 3114 HB3 0.08 0.14 -0.10 -0.04 1.79 1.87 1a5uE1 LYS 3114 HG2 0.08 0.05 -0.11 -0.04 1.46 1.45 1a5uE1 LYS 3114 HG3 0.15 -0.03 -0.27 -0.04 1.46 1.26 1a5uE1 LYS 3114 HD2 0.11 -0.14 -0.10 -0.04 1.69 1.52 1a5uE1 LYS 3114 HD3 0.08 0.00 -0.06 -0.04 1.68 1.66 1a5uE1 LYS 3114 HE2 0.09 -0.06 -0.05 -0.04 2.99 2.94 1a5uE1 LYS 3114 HE3 0.10 0.27 -0.06 -0.04 2.99 3.26 1a5uE1 GLY 3115 H 0.09 -0.10 0.10 -0.55 8.43 7.97 1a5uE1 GLY 3115 HA2 0.09 0.11 0.33 -0.51 4.01 4.02 1a5uE1 GLY 3115 HA3 0.18 0.20 0.23 -0.51 4.01 4.11 1a5uE1 PRO 3116 HA -0.03 0.05 0.31 -0.51 4.44 4.25 1a5uE1 PRO 3116 HB2 -0.14 -0.04 0.10 -0.04 2.28 2.15 1a5uE1 PRO 3116 HB3 -0.03 0.06 -0.22 -0.04 2.02 1.79 1a5uE1 PRO 3116 HG2 0.01 0.04 0.02 -0.04 2.03 2.06 1a5uE1 PRO 3116 HG3 0.03 -0.01 -0.06 -0.04 2.03 1.95 1a5uE1 PRO 3116 HD2 0.19 0.15 0.02 -0.04 3.68 4.00 1a5uE1 PRO 3116 HD3 0.08 0.21 0.21 -0.04 3.65 4.11 1a5uE1 GLU 3117 H -0.05 0.67 0.04 -0.55 8.60 8.72 1a5uE1 GLU 3117 HA -0.34 0.33 1.27 -0.75 4.29 4.79 1a5uE1 GLU 3117 HB2 -0.06 -0.09 0.03 -0.04 2.09 1.92 1a5uE1 GLU 3117 HB3 -0.09 0.03 -0.19 -0.04 1.99 1.70 1a5uE1 GLU 3117 HG2 0.03 0.15 -0.17 -0.04 2.34 2.31 1a5uE1 GLU 3117 HG3 0.01 -0.10 -0.43 -0.04 2.34 1.77 1a5uE1 ILE 3118 H -0.14 0.23 0.20 -0.55 8.25 7.99 1a5uE1 ILE 3118 HA -0.05 0.12 0.81 -0.75 4.18 4.31 1a5uE1 ILE 3118 HB -0.13 0.11 0.22 -0.04 1.89 2.05 1a5uE1 ILE 3118 HG12 -0.31 -0.01 -0.12 -0.04 1.49 1.02 1a5uE1 ILE 3118 HG13 -0.32 0.03 -0.15 -0.04 1.21 0.73 1a5uE1 ILE 3118 HG23 -0.08 -0.02 -0.14 -0.04 0.93 0.65 1a5uE1 ILE 3118 HD13 -0.46 0.00 -0.09 -0.04 0.88 0.29 1a5uE1 ARG 3119 H -0.04 0.14 0.18 -0.55 8.46 8.19 1a5uE1 ARG 3119 HA 0.00 0.36 1.11 -0.75 4.34 5.06 1a5uE1 ARG 3119 HB2 0.04 -0.07 -0.00 -0.04 1.90 1.83 1a5uE1 ARG 3119 HB3 0.03 0.16 -0.06 -0.04 1.80 1.89 1a5uE1 ARG 3119 HG2 0.01 -0.12 -0.51 -0.04 1.67 1.01 1a5uE1 ARG 3119 HG3 -0.00 0.04 -0.12 -0.04 1.67 1.55 1a5uE1 ARG 3119 HD2 -0.08 0.28 -0.21 -0.04 3.22 3.16 1a5uE1 ARG 3119 HD3 0.02 -0.04 -0.63 -0.04 3.22 2.52 1a5uE1 THR 3120 H 0.04 0.52 0.23 -0.55 8.28 8.52 1a5uE1 THR 3120 HA 0.02 0.15 0.78 -0.75 4.39 4.58 1a5uE1 THR 3120 HB 0.11 0.04 0.21 -0.04 4.32 4.64 1a5uE1 THR 3120 HG23 0.04 0.05 -0.07 -0.04 1.22 1.20 1a5uE1 GLY 3121 H 0.30 0.34 0.25 -0.55 8.43 8.77 1a5uE1 GLY 3121 HA2 0.34 0.18 0.73 -0.51 4.01 4.75 1a5uE1 GLY 3121 HA3 0.44 0.18 0.45 -0.51 4.01 4.57 1a5uE1 LEU 3122 H 0.06 0.46 0.36 -0.55 8.37 8.70 1a5uE1 LEU 3122 HA 0.06 0.11 0.66 -0.75 4.35 4.43 1a5uE1 LEU 3122 HB2 -0.02 -0.10 0.18 -0.04 1.64 1.66 1a5uE1 LEU 3122 HB3 0.00 -0.02 -0.32 -0.04 1.64 1.27 1a5uE1 LEU 3122 HG -0.02 0.02 -0.05 -0.04 1.64 1.56 1a5uE1 LEU 3122 HD13 -0.03 0.00 -0.26 -0.04 0.93 0.60 1a5uE1 LEU 3122 HD23 0.02 0.02 -0.28 -0.04 0.89 0.61 1a5uE1 ILE 3123 H 0.05 0.31 0.11 -0.55 8.25 8.17 1a5uE1 ILE 3123 HA 0.06 0.24 0.45 -0.75 4.18 4.18 1a5uE1 ILE 3123 HB 0.05 0.05 -0.03 -0.04 1.89 1.92 1a5uE1 ILE 3123 HG12 0.08 -0.09 -0.31 -0.04 1.49 1.13 1a5uE1 ILE 3123 HG13 0.07 0.05 -0.46 -0.04 1.21 0.83 1a5uE1 ILE 3123 HG23 0.05 -0.00 -0.34 -0.04 0.93 0.60 1a5uE1 ILE 3123 HD13 0.07 -0.02 -0.38 -0.04 0.88 0.51 1a5uE1 LYS 3124 H 0.04 0.51 0.18 -0.55 8.42 8.60 1a5uE1 LYS 3124 HA 0.02 0.06 0.36 -0.75 4.32 4.01 1a5uE1 LYS 3124 HB2 0.02 0.04 -0.00 -0.04 1.87 1.88 1a5uE1 LYS 3124 HB3 0.02 0.01 0.14 -0.04 1.79 1.92 1a5uE1 LYS 3124 HG2 0.04 0.22 0.12 -0.04 1.46 1.80 1a5uE1 LYS 3124 HG3 0.04 -0.04 -0.20 -0.04 1.46 1.22 1a5uE1 LYS 3124 HD2 0.02 0.02 0.03 -0.04 1.69 1.71 1a5uE1 LYS 3124 HD3 0.03 0.01 0.03 -0.04 1.68 1.71 1a5uE1 LYS 3124 HE2 0.04 -0.01 -0.03 -0.04 2.99 2.95 1a5uE1 LYS 3124 HE3 0.03 0.03 0.01 -0.04 2.99 3.02 1a5uE1 GLY 3125 H 0.00 0.36 -0.31 -0.55 8.43 7.93 1a5uE1 GLY 3125 HA2 -0.03 -0.03 0.25 -0.51 4.01 3.69 1a5uE1 GLY 3125 HA3 -0.02 0.02 0.37 -0.51 4.01 3.87 1a5uE1 SER 3126 H 0.01 0.64 -0.49 -0.55 8.46 8.08 1a5uE1 SER 3126 HA -0.00 0.21 1.12 -0.75 4.49 5.06 1a5uE1 SER 3126 HB2 0.01 0.17 -0.02 -0.04 3.95 4.07 1a5uE1 SER 3126 HB3 0.01 0.07 0.16 -0.04 3.93 4.13 1a5uE1 GLY 3127 H -0.02 0.22 0.15 -0.55 8.43 8.24 1a5uE1 GLY 3127 HA2 0.01 0.09 0.51 -0.51 4.01 4.11 1a5uE1 GLY 3127 HA3 -0.04 0.02 0.36 -0.51 4.01 3.84 1a5uE1 THR 3128 H 0.00 -0.03 -0.41 -0.55 8.28 7.29 1a5uE1 THR 3128 HA -0.01 0.23 0.97 -0.75 4.39 4.83 1a5uE1 THR 3128 HB -0.01 0.05 0.12 -0.04 4.32 4.44 1a5uE1 THR 3128 HG23 -0.00 -0.01 -0.10 -0.04 1.22 1.07 1a5uE1 ALA 3129 H 0.02 0.09 -0.11 -0.55 8.40 7.85 1a5uE1 ALA 3129 HA 0.02 0.18 0.77 -0.75 4.34 4.55 1a5uE1 ALA 3129 HB3 0.02 0.05 0.06 -0.04 1.41 1.50 1a5uE1 GLU 3130 H 0.04 0.25 0.22 -0.55 8.60 8.56 1a5uE1 GLU 3130 HA 0.08 0.23 0.87 -0.75 4.29 4.71 1a5uE1 GLU 3130 HB2 0.15 0.03 -0.24 -0.04 2.09 1.99 1a5uE1 GLU 3130 HB3 0.06 -0.02 -0.28 -0.04 1.99 1.71 1a5uE1 GLU 3130 HG2 0.02 -0.04 -0.01 -0.04 2.34 2.27 1a5uE1 GLU 3130 HG3 0.12 -0.04 -0.28 -0.04 2.34 2.11 1a5uE1 VAL 3131 H 0.12 0.79 0.36 -0.55 8.24 8.96 1a5uE1 VAL 3131 HA 0.11 0.15 0.89 -0.75 4.13 4.52 1a5uE1 VAL 3131 HB 0.07 0.03 -0.10 -0.04 2.12 2.07 1a5uE1 VAL 3131 HG13 0.04 -0.01 -0.38 -0.04 0.97 0.57 1a5uE1 VAL 3131 HG23 0.05 -0.05 0.03 -0.04 0.95 0.94 1a5uE1 GLU 3132 H 0.04 0.18 0.16 -0.55 8.60 8.43 1a5uE1 GLU 3132 HA -0.23 0.21 1.07 -0.75 4.29 4.59 1a5uE1 GLU 3132 HB2 -0.41 -0.01 -0.03 -0.04 2.09 1.59 1a5uE1 GLU 3132 HB3 -0.07 -0.03 0.15 -0.04 1.99 1.99 1a5uE1 GLU 3132 HG2 -0.16 -0.05 -0.41 -0.04 2.34 1.67 1a5uE1 GLU 3132 HG3 -0.40 0.13 -0.17 -0.04 2.34 1.86 1a5uE1 LEU 3133 H -0.13 0.97 0.49 -0.55 8.37 9.16 1a5uE1 LEU 3133 HA -0.04 0.09 0.55 -0.75 4.35 4.20 1a5uE1 LEU 3133 HB2 -0.05 0.10 0.15 -0.04 1.64 1.80 1a5uE1 LEU 3133 HB3 -0.04 0.02 -0.07 -0.04 1.64 1.50 1a5uE1 LEU 3133 HG -0.01 0.02 -0.09 -0.04 1.64 1.51 1a5uE1 LEU 3133 HD13 -0.01 -0.00 -0.16 -0.04 0.93 0.72 1a5uE1 LEU 3133 HD23 0.01 -0.00 -0.13 -0.04 0.89 0.72 1a5uE1 LYS 3134 H -0.04 0.22 0.20 -0.55 8.42 8.25 1a5uE1 LYS 3134 HA -0.06 0.15 1.06 -0.75 4.32 4.71 1a5uE1 LYS 3134 HB2 -0.03 -0.01 0.05 -0.04 1.87 1.84 1a5uE1 LYS 3134 HB3 -0.03 0.05 0.06 -0.04 1.79 1.83 1a5uE1 LYS 3134 HG2 -0.06 0.04 -0.32 -0.04 1.46 1.07 1a5uE1 LYS 3134 HG3 -0.03 0.01 -0.00 -0.04 1.46 1.39 1a5uE1 LYS 3134 HD2 -0.04 0.00 0.02 -0.04 1.69 1.64 1a5uE1 LYS 3134 HD3 -0.07 0.01 -0.05 -0.04 1.68 1.53 1a5uE1 LYS 3134 HE2 -0.03 -0.00 -0.02 -0.04 2.99 2.89 1a5uE1 LYS 3134 HE3 -0.02 -0.00 -0.00 -0.04 2.99 2.92 1a5uE1 LYS 3135 H -0.03 0.10 0.11 -0.55 8.42 8.05 1a5uE1 LYS 3135 HA -0.02 0.12 0.12 -0.75 4.32 3.79 1a5uE1 LYS 3135 HB2 -0.02 -0.19 0.10 -0.04 1.87 1.72 1a5uE1 LYS 3135 HB3 -0.02 -0.01 0.13 -0.04 1.79 1.85 1a5uE1 LYS 3135 HG2 -0.01 0.04 -0.27 -0.04 1.46 1.18 1a5uE1 LYS 3135 HG3 -0.01 0.19 -0.15 -0.04 1.46 1.45 1a5uE1 LYS 3135 HD2 -0.01 -0.02 0.06 -0.04 1.69 1.69 1a5uE1 LYS 3135 HD3 -0.01 -0.05 0.01 -0.04 1.68 1.58 1a5uE1 LYS 3135 HE2 -0.00 -0.03 -0.03 -0.04 2.99 2.89 1a5uE1 LYS 3135 HE3 -0.00 0.11 0.04 -0.04 2.99 3.10 1a5uE1 GLY 3136 H -0.02 1.05 0.32 -0.55 8.43 9.25 1a5uE1 GLY 3136 HA2 -0.01 -0.01 0.35 -0.51 4.01 3.83 1a5uE1 GLY 3136 HA3 -0.01 0.05 0.57 -0.51 4.01 4.11 1a5uE1 ALA 3137 H -0.02 0.43 -0.49 -0.55 8.40 7.77 1a5uE1 ALA 3137 HA -0.01 0.02 0.48 -0.75 4.34 4.07 1a5uE1 ALA 3137 HB3 -0.02 0.00 0.16 -0.04 1.41 1.52 1a5uE1 THR 3138 H -0.01 0.12 0.28 -0.55 8.28 8.12 1a5uE1 THR 3138 HA -0.01 0.26 1.09 -0.75 4.39 4.98 1a5uE1 THR 3138 HB -0.00 -0.06 0.20 -0.04 4.32 4.42 1a5uE1 THR 3138 HG23 0.00 0.01 -0.01 -0.04 1.22 1.18 1a5uE1 LEU 3139 H -0.00 0.73 0.28 -0.55 8.37 8.83 1a5uE1 LEU 3139 HA -0.00 0.24 0.78 -0.75 4.35 4.61 1a5uE1 LEU 3139 HB2 -0.00 0.08 -0.18 -0.04 1.64 1.50 1a5uE1 LEU 3139 HB3 -0.00 -0.09 -0.15 -0.04 1.64 1.35 1a5uE1 LEU 3139 HG 0.01 0.07 -0.50 -0.04 1.64 1.18 1a5uE1 LEU 3139 HD13 0.01 0.02 -0.42 -0.04 0.93 0.49 1a5uE1 LEU 3139 HD23 0.01 -0.03 -0.28 -0.04 0.89 0.55 1a5uE1 LYS 3140 H -0.01 0.72 0.25 -0.55 8.42 8.83 1a5uE1 LYS 3140 HA 0.05 0.23 1.10 -0.75 4.32 4.95 1a5uE1 LYS 3140 HB2 -0.03 -0.03 0.05 -0.04 1.87 1.83 1a5uE1 LYS 3140 HB3 -0.06 0.10 0.22 -0.04 1.79 2.01 1a5uE1 LYS 3140 HG2 -0.10 -0.13 -0.31 -0.04 1.46 0.89 1a5uE1 LYS 3140 HG3 0.07 0.13 -0.09 -0.04 1.46 1.53 1a5uE1 LYS 3140 HD2 -0.23 0.01 -0.08 -0.04 1.69 1.35 1a5uE1 LYS 3140 HD3 -0.23 -0.01 -0.08 -0.04 1.68 1.32 1a5uE1 LYS 3140 HE2 -0.48 0.02 -0.14 -0.04 2.99 2.35 1a5uE1 LYS 3140 HE3 -1.19 0.00 -0.11 -0.04 2.99 1.65 1a5uE1 ILE 3141 H 0.08 0.67 0.39 -0.55 8.25 8.84 1a5uE1 ILE 3141 HA 0.02 0.36 1.05 -0.75 4.18 4.86 1a5uE1 ILE 3141 HB 0.02 -0.06 0.15 -0.04 1.89 1.96 1a5uE1 ILE 3141 HG12 0.00 0.04 -0.15 -0.04 1.49 1.34 1a5uE1 ILE 3141 HG13 0.01 0.00 -0.27 -0.04 1.21 0.91 1a5uE1 ILE 3141 HG23 -0.04 0.02 -0.15 -0.04 0.93 0.73 1a5uE1 ILE 3141 HD13 -0.03 -0.01 -0.18 -0.04 0.88 0.62 1a5uE1 THR 3142 H 0.04 0.53 0.21 -0.55 8.28 8.52 1a5uE1 THR 3142 HA 0.12 0.26 1.12 -0.75 4.39 5.13 1a5uE1 THR 3142 HB 0.22 -0.02 -0.18 -0.04 4.32 4.30 1a5uE1 THR 3142 HG23 0.12 -0.46 0.09 -0.04 1.22 0.93 1a5uE1 LEU 3143 H 0.12 0.54 0.35 -0.55 8.37 8.82 1a5uE1 LEU 3143 HA -0.12 0.22 0.65 -0.75 4.35 4.35 1a5uE1 LEU 3143 HB2 0.06 0.08 0.22 -0.04 1.64 1.96 1a5uE1 LEU 3143 HB3 0.06 -0.05 0.09 -0.04 1.64 1.70 1a5uE1 LEU 3143 HG -0.06 -0.05 -0.02 -0.04 1.64 1.47 1a5uE1 LEU 3143 HD13 -0.16 0.02 -0.27 -0.04 0.93 0.49 1a5uE1 LEU 3143 HD23 -0.03 0.02 -0.16 -0.04 0.89 0.69 1a5uE1 ASP 3144 H 0.26 0.05 -0.00 -0.55 8.40 8.16 1a5uE1 ASP 3144 HA 0.26 0.08 0.37 -0.75 4.63 4.58 1a5uE1 ASP 3144 HB2 0.23 0.07 0.13 -0.04 2.71 3.11 1a5uE1 ASP 3144 HB3 0.60 -0.01 0.13 -0.04 2.70 3.38 1a5uE1 ASN 3145 H 0.24 0.27 0.26 -0.55 8.53 8.75 1a5uE1 ASN 3145 HA -0.27 0.08 0.26 -0.75 4.76 4.08 1a5uE1 ASN 3145 HB2 0.01 0.02 0.10 -0.04 2.88 2.97 1a5uE1 ASN 3145 HB3 -0.15 0.01 0.16 -0.04 2.79 2.76 1a5uE1 ASN 3145 HD21 0.22 0.03 0.05 -0.04 7.03 7.29 1a5uE1 ASN 3145 HD22 0.02 -0.01 0.05 -0.04 7.74 7.76 1a5uE1 ALA 3146 H 0.01 0.06 -1.00 -0.55 8.40 6.93 1a5uE1 ALA 3146 HA -0.26 0.16 0.57 -0.75 4.34 4.06 1a5uE1 ALA 3146 HB3 -0.31 0.02 0.00 -0.04 1.41 1.08 1a5uE1 TYR 3147 H -0.02 0.78 0.03 -0.55 8.29 8.53 1a5uE1 TYR 3147 HA -0.03 0.19 0.68 -0.75 4.56 4.65 1a5uE1 TYR 3147 HB2 0.24 0.16 -0.03 -0.04 3.06 3.40 1a5uE1 TYR 3147 HB3 0.14 -0.05 -0.07 -0.04 2.98 2.96 1a5uE1 TYR 3147 HD2 0.06 0.06 -0.01 -0.04 7.15 7.22 1a5uE1 TYR 3147 HE2 0.01 0.00 -0.06 -0.04 6.85 6.76 1a5uE1 MET 3148 H -0.49 0.18 -0.59 -0.55 8.47 7.01 1a5uE1 MET 3148 HA -1.59 0.01 0.22 -0.75 4.52 2.41 1a5uE1 MET 3148 HB2 -0.75 0.40 0.18 -0.04 2.15 1.94 1a5uE1 MET 3148 HB3 -0.43 -0.08 0.04 -0.04 2.03 1.52 1a5uE1 MET 3148 HG2 -0.45 -0.01 -0.16 -0.04 2.63 1.97 1a5uE1 MET 3148 HG3 -1.19 -0.06 -0.03 -0.04 2.56 1.25 1a5uE1 MET 3148 HE3 -0.44 -0.01 -0.01 -0.04 2.10 1.60 1a5uE1 GLU 3149 H -0.23 0.21 -0.30 -0.55 8.60 7.73 1a5uE1 GLU 3149 HA -0.07 0.04 1.10 -0.75 4.29 4.61 1a5uE1 GLU 3149 HB2 -0.10 0.07 0.06 -0.04 2.09 2.07 1a5uE1 GLU 3149 HB3 -0.06 -0.06 0.19 -0.04 1.99 2.01 1a5uE1 GLU 3149 HG2 -0.14 0.01 -0.13 -0.04 2.34 2.05 1a5uE1 GLU 3149 HG3 -0.19 -0.01 -0.10 -0.04 2.34 2.00 1a5uE1 LYS 3150 H -0.00 0.69 -0.39 -0.55 8.42 8.17 1a5uE1 LYS 3150 HA 0.02 0.08 0.97 -0.75 4.32 4.64 1a5uE1 LYS 3150 HB2 0.05 -0.02 0.10 -0.04 1.87 1.95 1a5uE1 LYS 3150 HB3 0.08 -0.03 0.21 -0.04 1.79 2.01 1a5uE1 LYS 3150 HG2 -0.04 0.02 -0.03 -0.04 1.46 1.37 1a5uE1 LYS 3150 HG3 -0.09 -0.13 -0.40 -0.04 1.46 0.80 1a5uE1 LYS 3150 HD2 -0.30 0.42 0.14 -0.04 1.69 1.90 1a5uE1 LYS 3150 HD3 -0.12 -0.06 0.02 -0.04 1.68 1.49 1a5uE1 LYS 3150 HE2 -0.09 -0.02 -0.01 -0.04 2.99 2.83 1a5uE1 LYS 3150 HE3 -0.14 -0.04 -0.03 -0.04 2.99 2.75 1a5uE1 CYS 3151 H 0.08 0.81 0.11 -0.55 8.50 8.95 1a5uE1 CYS 3151 HA 0.14 0.19 0.68 -0.75 4.58 4.83 1a5uE1 CYS 3151 HB2 0.11 -0.04 -0.30 -0.04 2.97 2.69 1a5uE1 CYS 3151 HB3 0.12 0.10 0.18 -0.04 2.97 3.33 1a5uE1 ASP 3152 H 0.07 0.75 0.40 -0.55 8.40 9.08 1a5uE1 ASP 3152 HA 0.05 0.10 0.40 -0.75 4.63 4.43 1a5uE1 ASP 3152 HB2 0.04 -0.08 0.21 -0.04 2.71 2.84 1a5uE1 ASP 3152 HB3 0.05 0.19 -0.06 -0.04 2.70 2.83 1a5uE1 GLU 3153 H 0.03 0.18 0.12 -0.55 8.60 8.38 1a5uE1 GLU 3153 HA 0.02 0.15 0.37 -0.75 4.29 4.08 1a5uE1 GLU 3153 HB2 0.00 0.06 0.09 -0.04 2.09 2.20 1a5uE1 GLU 3153 HB3 0.02 -0.07 0.02 -0.04 1.99 1.92 1a5uE1 GLU 3153 HG2 0.01 0.04 -0.14 -0.04 2.34 2.21 1a5uE1 GLU 3153 HG3 0.00 0.06 0.05 -0.04 2.34 2.41 1a5uE1 ASN 3154 H 0.02 -0.11 -0.52 -0.55 8.53 7.38 1a5uE1 ASN 3154 HA -0.00 0.36 1.19 -0.75 4.76 5.55 1a5uE1 ASN 3154 HB2 0.00 -0.02 0.03 -0.04 2.88 2.84 1a5uE1 ASN 3154 HB3 -0.01 0.01 0.07 -0.04 2.79 2.81 1a5uE1 ASN 3154 HD21 -0.00 -0.02 -0.05 -0.04 7.03 6.92 1a5uE1 ASN 3154 HD22 -0.00 0.15 0.09 -0.04 7.74 7.93 1a5uE1 ILE 3155 H 0.02 -0.02 0.08 -0.55 8.25 7.79 1a5uE1 ILE 3155 HA -0.03 0.36 1.15 -0.75 4.18 4.91 1a5uE1 ILE 3155 HB 0.03 0.05 0.04 -0.04 1.89 1.97 1a5uE1 ILE 3155 HG12 -0.06 -0.10 -0.46 -0.04 1.49 0.84 1a5uE1 ILE 3155 HG13 -0.02 0.03 -0.04 -0.04 1.21 1.13 1a5uE1 ILE 3155 HG23 -0.25 -0.02 -0.12 -0.04 0.93 0.51 1a5uE1 ILE 3155 HD13 -0.35 0.01 -0.08 -0.04 0.88 0.41 1a5uE1 LEU 3156 H 0.03 0.85 0.38 -0.55 8.37 9.08 1a5uE1 LEU 3156 HA 0.11 0.09 1.01 -0.75 4.35 4.81 1a5uE1 LEU 3156 HB2 0.03 0.04 -0.23 -0.04 1.64 1.44 1a5uE1 LEU 3156 HB3 0.03 -0.07 0.00 -0.04 1.64 1.57 1a5uE1 LEU 3156 HG 0.05 0.04 -0.15 -0.04 1.64 1.54 1a5uE1 LEU 3156 HD13 0.03 -0.01 -0.20 -0.04 0.93 0.71 1a5uE1 LEU 3156 HD23 0.10 0.04 0.01 -0.04 0.89 0.99 1a5uE1 TRP 3157 H 0.30 0.15 0.07 -0.55 7.97 7.94 1a5uE1 TRP 3157 HA 0.06 0.25 0.61 -0.75 4.62 4.79 1a5uE1 TRP 3157 HB2 0.13 0.00 -0.34 -0.04 3.23 2.98 1a5uE1 TRP 3157 HB3 0.07 -0.02 -0.07 -0.04 3.23 3.16 1a5uE1 TRP 3157 HD1 0.14 -0.03 -0.54 -0.04 7.22 6.74 1a5uE1 TRP 3157 HE1 0.06 0.19 -0.46 -0.04 10.20 9.95 1a5uE1 TRP 3157 HE3 0.04 -0.08 -0.31 -0.04 7.59 7.19 1a5uE1 TRP 3157 HZ2 0.03 0.01 -0.05 -0.04 7.44 7.38 1a5uE1 TRP 3157 HZ3 0.02 0.05 -0.18 -0.04 7.13 6.98 1a5uE1 TRP 3157 HH2 0.02 -0.00 -0.05 -0.04 7.19 7.11 1a5uE1 LEU 3158 H -0.94 0.50 0.24 -0.55 8.37 7.63 1a5uE1 LEU 3158 HA -0.38 0.21 0.74 -0.75 4.35 4.16 1a5uE1 LEU 3158 HB2 -0.25 0.07 -0.05 -0.04 1.64 1.37 1a5uE1 LEU 3158 HB3 -0.35 -0.01 -0.13 -0.04 1.64 1.10 1a5uE1 LEU 3158 HG -0.13 -0.10 -0.14 -0.04 1.64 1.23 1a5uE1 LEU 3158 HD13 -0.13 0.06 -0.20 -0.04 0.93 0.62 1a5uE1 LEU 3158 HD23 -0.07 0.02 -0.20 -0.04 0.89 0.60 1a5uE1 ASP 3159 H -0.44 0.51 0.24 -0.55 8.40 8.17 1a5uE1 ASP 3159 HA -0.86 0.21 0.53 -0.75 4.63 3.75 1a5uE1 ASP 3159 HB2 0.05 -0.03 0.21 -0.04 2.71 2.90 1a5uE1 ASP 3159 HB3 -0.05 0.04 0.04 -0.04 2.70 2.69 1a5uE1 TYR 3160 H -0.15 0.11 -0.38 -0.55 8.29 7.32 1a5uE1 TYR 3160 HA -0.10 0.17 0.70 -0.75 4.56 4.57 1a5uE1 TYR 3160 HB2 -0.12 0.01 0.02 -0.04 3.06 2.93 1a5uE1 TYR 3160 HB3 -0.12 0.02 0.11 -0.04 2.98 2.95 1a5uE1 TYR 3160 HD2 -0.07 0.02 -0.05 -0.04 7.15 7.02 1a5uE1 TYR 3160 HE2 -0.05 0.12 -0.21 -0.04 6.85 6.66 1a5uE1 LYS 3161 H -0.23 0.28 0.17 -0.55 8.42 8.09 1a5uE1 LYS 3161 HA -0.15 0.14 0.33 -0.75 4.32 3.88 1a5uE1 LYS 3161 HB2 -0.15 -0.01 0.13 -0.04 1.87 1.80 1a5uE1 LYS 3161 HB3 -0.09 0.03 0.11 -0.04 1.79 1.80 1a5uE1 LYS 3161 HG2 -0.06 0.07 0.07 -0.04 1.46 1.51 1a5uE1 LYS 3161 HG3 -0.01 -0.01 0.07 -0.04 1.46 1.47 1a5uE1 LYS 3161 HD2 0.01 -0.03 0.05 -0.04 1.69 1.68 1a5uE1 LYS 3161 HD3 -0.07 0.02 -0.10 -0.04 1.68 1.49 1a5uE1 LYS 3161 HE2 0.20 0.15 0.08 -0.04 2.99 3.38 1a5uE1 LYS 3161 HE3 0.16 -0.01 0.04 -0.04 2.99 3.14 1a5uE1 ASN 3162 H -0.92 0.04 -0.28 -0.55 8.53 6.82 1a5uE1 ASN 3162 HA -0.19 0.20 0.53 -0.75 4.76 4.54 1a5uE1 ASN 3162 HB2 -0.56 -0.01 0.07 -0.04 2.88 2.34 1a5uE1 ASN 3162 HB3 -0.52 -0.02 -0.09 -0.04 2.79 2.13 1a5uE1 ASN 3162 HD21 -0.01 0.06 0.01 -0.04 7.03 7.05 1a5uE1 ASN 3162 HD22 0.06 -0.01 0.00 -0.04 7.74 7.75 1a5uE1 ILE 3163 H -0.10 0.45 -0.41 -0.55 8.25 7.63 1a5uE1 ILE 3163 HA 0.25 -0.10 0.40 -0.75 4.18 3.97 1a5uE1 ILE 3163 HB 0.48 -0.07 0.00 -0.04 1.89 2.26 1a5uE1 ILE 3163 HG12 0.01 0.06 -0.40 -0.04 1.49 1.12 1a5uE1 ILE 3163 HG13 0.03 -0.04 -0.20 -0.04 1.21 0.96 1a5uE1 ILE 3163 HG23 0.05 0.16 0.07 -0.04 0.93 1.17 1a5uE1 ILE 3163 HD13 -0.03 -0.00 -0.15 -0.04 0.88 0.65 1a5uE1 CYS 3164 H 0.03 -0.27 0.45 -0.55 8.50 8.16 1a5uE1 CYS 3164 HA -0.05 0.07 0.45 -0.75 4.58 4.29 1a5uE1 CYS 3164 HB2 -0.05 0.04 -0.74 -0.04 2.97 2.18 1a5uE1 CYS 3164 HB3 -0.05 0.05 -0.18 -0.04 2.97 2.75 1a5uE1 LYS 3165 H 0.00 0.38 0.44 -0.55 8.42 8.69 1a5uE1 LYS 3165 HA -0.02 0.20 0.63 -0.75 4.32 4.38 1a5uE1 LYS 3165 HB2 -0.02 0.02 0.11 -0.04 1.87 1.94 1a5uE1 LYS 3165 HB3 -0.03 0.05 0.14 -0.04 1.79 1.91 1a5uE1 LYS 3165 HG2 -0.01 0.01 0.06 -0.04 1.46 1.48 1a5uE1 LYS 3165 HG3 0.01 0.01 -0.17 -0.04 1.46 1.27 1a5uE1 LYS 3165 HD2 -0.01 -0.00 0.05 -0.04 1.69 1.69 1a5uE1 LYS 3165 HD3 -0.02 0.01 0.05 -0.04 1.68 1.67 1a5uE1 LYS 3165 HE2 -0.02 -0.02 0.02 -0.04 2.99 2.92 1a5uE1 LYS 3165 HE3 -0.01 -0.00 0.01 -0.04 2.99 2.95 1a5uE1 VAL 3166 H 0.03 -0.21 0.15 -0.55 8.24 7.67 1a5uE1 VAL 3166 HA 0.02 0.22 0.74 -0.75 4.13 4.36 1a5uE1 VAL 3166 HB 0.03 -0.01 -0.12 -0.04 2.12 1.98 1a5uE1 VAL 3166 HG13 0.02 -0.02 -0.19 -0.04 0.97 0.74 1a5uE1 VAL 3166 HG23 0.25 -0.03 -0.12 -0.04 0.95 1.01 1a5uE1 VAL 3167 H -0.01 0.08 -0.32 -0.55 8.24 7.44 1a5uE1 VAL 3167 HA -0.02 0.16 0.76 -0.75 4.13 4.28 1a5uE1 VAL 3167 HB -0.02 -0.13 -0.26 -0.04 2.12 1.67 1a5uE1 VAL 3167 HG13 -0.04 0.02 -0.33 -0.04 0.97 0.57 1a5uE1 VAL 3167 HG23 -0.04 0.04 -0.09 -0.04 0.95 0.83 1a5uE1 ASP 3168 H -0.03 0.12 0.06 -0.55 8.40 8.00 1a5uE1 ASP 3168 HA -0.03 0.22 0.76 -0.75 4.63 4.82 1a5uE1 ASP 3168 HB2 -0.02 -0.00 -0.11 -0.04 2.71 2.54 1a5uE1 ASP 3168 HB3 -0.02 0.01 0.08 -0.04 2.70 2.73 1a5uE1 VAL 3169 H -0.03 0.14 0.11 -0.55 8.24 7.90 1a5uE1 VAL 3169 HA -0.04 0.03 0.31 -0.75 4.13 3.68 1a5uE1 VAL 3169 HB -0.03 -0.05 0.15 -0.04 2.12 2.14 1a5uE1 VAL 3169 HG13 -0.02 0.03 -0.13 -0.04 0.97 0.80 1a5uE1 VAL 3169 HG23 -0.04 -0.00 -0.10 -0.04 0.95 0.77 1a5uE1 GLY 3170 H -0.03 1.02 0.42 -0.55 8.43 9.29 1a5uE1 GLY 3170 HA2 -0.03 -0.00 0.37 -0.51 4.01 3.84 1a5uE1 GLY 3170 HA3 -0.02 0.11 0.74 -0.51 4.01 4.33 1a5uE1 SER 3171 H -0.04 0.25 -0.16 -0.55 8.46 7.97 1a5uE1 SER 3171 HA -0.03 0.12 0.51 -0.75 4.49 4.34 1a5uE1 SER 3171 HB2 -0.04 0.29 0.13 -0.04 3.95 4.28 1a5uE1 SER 3171 HB3 -0.04 0.00 0.02 -0.04 3.93 3.87 1a5uE1 LYS 3172 H -0.05 0.19 0.18 -0.55 8.42 8.19 1a5uE1 LYS 3172 HA -0.19 0.42 1.14 -0.75 4.32 4.94 1a5uE1 LYS 3172 HB2 -0.04 -0.01 0.15 -0.04 1.87 1.93 1a5uE1 LYS 3172 HB3 -0.60 -0.02 -0.10 -0.04 1.79 1.03 1a5uE1 LYS 3172 HG2 -0.02 0.01 -0.05 -0.04 1.46 1.37 1a5uE1 LYS 3172 HG3 -0.14 -0.04 -0.07 -0.04 1.46 1.18 1a5uE1 LYS 3172 HD2 -0.15 0.24 0.09 -0.04 1.69 1.83 1a5uE1 LYS 3172 HD3 -0.07 0.03 -0.76 -0.04 1.68 0.84 1a5uE1 LYS 3172 HE2 -0.07 -0.07 -0.18 -0.04 2.99 2.63 1a5uE1 LYS 3172 HE3 -0.05 -0.03 -0.12 -0.04 2.99 2.74 1a5uE1 VAL 3173 H -0.26 0.91 0.39 -0.55 8.24 8.73 1a5uE1 VAL 3173 HA -0.12 0.24 1.07 -0.75 4.13 4.56 1a5uE1 VAL 3173 HB -0.11 -0.07 0.01 -0.04 2.12 1.91 1a5uE1 VAL 3173 HG13 -0.05 -0.00 -0.23 -0.04 0.97 0.65 1a5uE1 VAL 3173 HG23 -0.08 0.01 -0.27 -0.04 0.95 0.57 1a5uE1 TYR 3174 H 0.08 0.45 0.28 -0.55 8.29 8.55 1a5uE1 TYR 3174 HA 0.00 0.46 1.37 -0.75 4.56 5.65 1a5uE1 TYR 3174 HB2 0.00 -0.03 0.18 -0.04 3.06 3.17 1a5uE1 TYR 3174 HB3 0.01 -0.18 -0.11 -0.04 2.98 2.67 1a5uE1 TYR 3174 HD2 0.00 0.16 -0.08 -0.04 7.15 7.20 1a5uE1 TYR 3174 HE2 0.01 0.03 -0.07 -0.04 6.85 6.78 1a5uE1 VAL 3175 H 0.14 0.71 0.26 -0.55 8.24 8.79 1a5uE1 VAL 3175 HA 0.08 0.32 1.19 -0.75 4.13 4.97 1a5uE1 VAL 3175 HB 0.06 -0.01 0.01 -0.04 2.12 2.13 1a5uE1 VAL 3175 HG13 0.06 -0.00 -0.21 -0.04 0.97 0.78 1a5uE1 VAL 3175 HG23 0.02 0.03 -0.38 -0.04 0.95 0.57 1a5uE1 ASP 3176 H 0.08 0.99 0.28 -0.55 8.40 9.20 1a5uE1 ASP 3176 HA 0.09 -0.08 0.45 -0.75 4.63 4.34 1a5uE1 ASP 3176 HB2 0.08 -0.02 -0.18 -0.04 2.71 2.55 1a5uE1 ASP 3176 HB3 0.08 0.16 0.24 -0.04 2.70 3.14 1a5uE1 ASP 3177 H 0.07 0.14 -0.02 -0.55 8.40 8.05 1a5uE1 ASP 3177 HA 0.03 0.04 0.18 -0.75 4.63 4.13 1a5uE1 ASP 3177 HB2 0.04 0.12 -0.21 -0.04 2.71 2.63 1a5uE1 ASP 3177 HB3 0.02 0.12 0.14 -0.04 2.70 2.94 1a5uE1 GLY 3178 H 0.08 -0.02 -0.67 -0.55 8.43 7.28 1a5uE1 GLY 3178 HA2 0.14 -0.02 0.09 -0.51 4.01 3.71 1a5uE1 GLY 3178 HA3 -0.09 0.14 0.28 -0.51 4.01 3.83 1a5uE1 LEU 3179 H 0.07 0.48 -0.61 -0.55 8.37 7.77 1a5uE1 LEU 3179 HA 0.06 0.01 0.40 -0.75 4.35 4.07 1a5uE1 LEU 3179 HB2 0.06 -0.05 0.12 -0.04 1.64 1.73 1a5uE1 LEU 3179 HB3 0.08 0.08 0.23 -0.04 1.64 1.99 1a5uE1 LEU 3179 HG 0.07 0.02 -0.27 -0.04 1.64 1.42 1a5uE1 LEU 3179 HD13 0.07 -0.03 0.04 -0.04 0.93 0.98 1a5uE1 LEU 3179 HD23 0.10 -0.05 -0.00 -0.04 0.89 0.90 1a5uE1 ILE 3180 H 0.11 0.44 -0.05 -0.55 8.25 8.20 1a5uE1 ILE 3180 HA 0.06 0.29 0.94 -0.75 4.18 4.71 1a5uE1 ILE 3180 HB 0.05 -0.14 -0.01 -0.04 1.89 1.75 1a5uE1 ILE 3180 HG12 0.07 -0.01 -0.20 -0.04 1.49 1.30 1a5uE1 ILE 3180 HG13 0.05 -0.07 -0.21 -0.04 1.21 0.94 1a5uE1 ILE 3180 HG23 0.01 0.04 -0.22 -0.04 0.93 0.72 1a5uE1 ILE 3180 HD13 0.03 0.04 -0.38 -0.04 0.88 0.53 1a5uE1 SER 3181 H 0.03 0.22 0.14 -0.55 8.46 8.30 1a5uE1 SER 3181 HA -0.23 0.24 1.05 -0.75 4.49 4.80 1a5uE1 SER 3181 HB2 0.15 0.07 -0.03 -0.04 3.95 4.10 1a5uE1 SER 3181 HB3 0.02 -0.04 0.08 -0.04 3.93 3.95 1a5uE1 LEU 3182 H -0.30 0.62 0.31 -0.55 8.37 8.46 1a5uE1 LEU 3182 HA -0.08 0.14 0.95 -0.75 4.35 4.61 1a5uE1 LEU 3182 HB2 -0.11 -0.02 0.04 -0.04 1.64 1.51 1a5uE1 LEU 3182 HB3 -0.06 -0.01 -0.16 -0.04 1.64 1.37 1a5uE1 LEU 3182 HG -0.05 -0.00 -0.40 -0.04 1.64 1.14 1a5uE1 LEU 3182 HD13 -0.02 -0.01 -0.25 -0.04 0.93 0.61 1a5uE1 LEU 3182 HD23 -0.03 0.01 -0.23 -0.04 0.89 0.60 1a5uE1 GLN 3183 H -0.06 0.46 0.25 -0.55 8.47 8.58 1a5uE1 GLN 3183 HA -0.09 0.50 1.31 -0.75 4.36 5.34 1a5uE1 GLN 3183 HB2 -0.06 -0.01 -0.04 -0.04 2.15 2.01 1a5uE1 GLN 3183 HB3 -0.04 -0.02 0.13 -0.04 2.02 2.05 1a5uE1 GLN 3183 HG2 -0.04 -0.03 -0.36 -0.04 2.40 1.94 1a5uE1 GLN 3183 HG3 -0.04 0.20 -0.13 -0.04 2.39 2.38 1a5uE1 GLN 3183 HE21 -0.02 -0.04 0.01 -0.04 6.97 6.87 1a5uE1 GLN 3183 HE22 -0.02 0.22 0.01 -0.04 7.69 7.86 1a5uE1 VAL 3184 H -0.06 0.70 0.19 -0.55 8.24 8.51 1a5uE1 VAL 3184 HA -0.04 0.08 0.58 -0.75 4.13 4.00 1a5uE1 VAL 3184 HB -0.05 -0.03 0.24 -0.04 2.12 2.24 1a5uE1 VAL 3184 HG13 -0.06 0.01 -0.29 -0.04 0.97 0.59 1a5uE1 VAL 3184 HG23 -0.06 0.03 -0.19 -0.04 0.95 0.69 1a5uE1 LYS 3185 H -0.02 0.58 0.59 -0.55 8.42 9.01 1a5uE1 LYS 3185 HA -0.02 0.15 0.98 -0.75 4.32 4.67 1a5uE1 LYS 3185 HB2 0.00 -0.02 -0.03 -0.04 1.87 1.79 1a5uE1 LYS 3185 HB3 -0.01 -0.01 0.07 -0.04 1.79 1.80 1a5uE1 LYS 3185 HG2 -0.01 0.10 0.16 -0.04 1.46 1.66 1a5uE1 LYS 3185 HG3 -0.01 -0.01 -0.10 -0.04 1.46 1.30 1a5uE1 LYS 3185 HD2 -0.02 -0.01 -0.48 -0.04 1.69 1.14 1a5uE1 LYS 3185 HD3 -0.02 -0.01 -0.05 -0.04 1.68 1.56 1a5uE1 LYS 3185 HE2 -0.01 0.00 -0.03 -0.04 2.99 2.91 1a5uE1 LYS 3185 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1a5uE1 GLN 3186 H -0.02 0.57 0.37 -0.55 8.47 8.84 1a5uE1 GLN 3186 HA -0.04 0.14 0.84 -0.75 4.36 4.55 1a5uE1 GLN 3186 HB2 0.02 0.04 -0.24 -0.04 2.15 1.94 1a5uE1 GLN 3186 HB3 0.06 -0.12 0.10 -0.04 2.02 2.01 1a5uE1 GLN 3186 HG2 0.02 0.11 -0.12 -0.04 2.40 2.36 1a5uE1 GLN 3186 HG3 0.00 0.04 0.10 -0.04 2.39 2.49 1a5uE1 GLN 3186 HE21 0.09 -0.02 -0.04 -0.04 6.97 6.97 1a5uE1 GLN 3186 HE22 0.16 0.04 -0.06 -0.04 7.69 7.79 1a5uE1 LYS 3187 H -0.11 0.21 0.22 -0.55 8.42 8.19 1a5uE1 LYS 3187 HA -0.33 0.17 1.18 -0.75 4.32 4.59 1a5uE1 LYS 3187 HB2 -0.12 -0.05 0.12 -0.04 1.87 1.78 1a5uE1 LYS 3187 HB3 -0.18 0.18 0.09 -0.04 1.79 1.84 1a5uE1 LYS 3187 HG2 -0.13 0.05 -0.04 -0.04 1.46 1.30 1a5uE1 LYS 3187 HG3 -0.10 -0.15 -0.28 -0.04 1.46 0.88 1a5uE1 LYS 3187 HD2 -0.06 -0.15 -0.13 -0.04 1.69 1.31 1a5uE1 LYS 3187 HD3 -0.07 -0.06 0.02 -0.04 1.68 1.52 1a5uE1 LYS 3187 HE2 -0.09 -0.04 0.13 -0.04 2.99 2.94 1a5uE1 LYS 3187 HE3 -0.06 0.37 0.18 -0.04 2.99 3.45 1a5uE1 GLY 3188 H -0.71 0.67 0.42 -0.55 8.43 8.27 1a5uE1 GLY 3188 HA2 -0.31 0.16 0.77 -0.51 4.01 4.12 1a5uE1 GLY 3188 HA3 -1.50 -0.07 0.34 -0.51 4.01 2.27 1a5uE1 PRO 3189 HA -0.04 0.19 0.61 -0.51 4.44 4.69 1a5uE1 PRO 3189 HB2 0.05 0.02 -0.01 -0.04 2.28 2.30 1a5uE1 PRO 3189 HB3 0.02 0.06 0.10 -0.04 2.02 2.16 1a5uE1 PRO 3189 HG2 0.13 0.02 0.08 -0.04 2.03 2.22 1a5uE1 PRO 3189 HG3 0.07 0.08 0.06 -0.04 2.03 2.20 1a5uE1 PRO 3189 HD2 0.34 0.08 0.22 -0.04 3.68 4.28 1a5uE1 PRO 3189 HD3 0.05 0.20 0.15 -0.04 3.65 4.02 1a5uE1 ASP 3190 H 0.19 0.11 -0.01 -0.55 8.40 8.15 1a5uE1 ASP 3190 HA 0.03 0.32 0.85 -0.75 4.63 5.08 1a5uE1 ASP 3190 HB2 0.09 -0.07 0.19 -0.04 2.71 2.89 1a5uE1 ASP 3190 HB3 0.08 0.08 -0.11 -0.04 2.70 2.71 1a5uE1 PHE 3191 H -0.16 0.27 -0.18 -0.55 8.34 7.71 1a5uE1 PHE 3191 HA -0.03 0.17 0.49 -0.75 4.62 4.50 1a5uE1 PHE 3191 HB2 -0.04 0.26 0.26 -0.04 3.15 3.60 1a5uE1 PHE 3191 HB3 -0.02 -0.04 -0.41 -0.04 3.06 2.56 1a5uE1 PHE 3191 HD2 -0.02 -0.05 -0.26 -0.04 7.28 6.91 1a5uE1 PHE 3191 HE2 -0.02 0.01 -0.14 -0.04 7.38 7.20 1a5uE1 PHE 3191 HZ -0.02 0.06 -0.16 -0.04 7.32 7.17 1a5uE1 LEU 3192 H 0.18 0.71 0.37 -0.55 8.37 9.08 1a5uE1 LEU 3192 HA -0.28 0.23 1.18 -0.75 4.35 4.72 1a5uE1 LEU 3192 HB2 -0.01 -0.09 0.03 -0.04 1.64 1.53 1a5uE1 LEU 3192 HB3 -0.05 0.04 -0.11 -0.04 1.64 1.47 1a5uE1 LEU 3192 HG -0.06 -0.03 -0.18 -0.04 1.64 1.33 1a5uE1 LEU 3192 HD13 -0.14 0.03 -0.08 -0.04 0.93 0.70 1a5uE1 LEU 3192 HD23 -0.06 -0.06 -0.30 -0.04 0.89 0.43 1a5uE1 VAL 3193 H -0.02 1.25 0.47 -0.55 8.24 9.39 1a5uE1 VAL 3193 HA 0.13 0.17 1.02 -0.75 4.13 4.69 1a5uE1 VAL 3193 HB 0.09 -0.07 0.19 -0.04 2.12 2.29 1a5uE1 VAL 3193 HG13 0.05 0.00 -0.08 -0.04 0.97 0.90 1a5uE1 VAL 3193 HG23 0.37 0.00 -0.10 -0.04 0.95 1.18 1a5uE1 THR 3194 H 0.03 0.53 0.34 -0.55 8.28 8.62 1a5uE1 THR 3194 HA -0.01 0.14 1.18 -0.75 4.39 4.94 1a5uE1 THR 3194 HB -0.03 -0.03 -0.19 -0.04 4.32 4.02 1a5uE1 THR 3194 HG23 -0.01 0.02 -0.35 -0.04 1.22 0.84 1a5uE1 GLU 3195 H -0.02 0.53 0.34 -0.55 8.60 8.89 1a5uE1 GLU 3195 HA -0.01 0.27 1.25 -0.75 4.29 5.04 1a5uE1 GLU 3195 HB2 -0.01 -0.01 -0.01 -0.04 2.09 2.02 1a5uE1 GLU 3195 HB3 -0.02 -0.03 0.14 -0.04 1.99 2.04 1a5uE1 GLU 3195 HG2 -0.02 -0.06 -0.61 -0.04 2.34 1.61 1a5uE1 GLU 3195 HG3 -0.01 0.25 -0.14 -0.04 2.34 2.39 1a5uE1 VAL 3196 H -0.02 1.10 0.19 -0.55 8.24 8.97 1a5uE1 VAL 3196 HA -0.03 0.01 0.49 -0.75 4.13 3.85 1a5uE1 VAL 3196 HB -0.02 0.12 0.17 -0.04 2.12 2.34 1a5uE1 VAL 3196 HG13 -0.02 -0.06 -0.56 -0.04 0.97 0.29 1a5uE1 VAL 3196 HG23 -0.02 -0.02 -0.16 -0.04 0.95 0.71 1a5uE1 GLU 3197 H -0.03 0.54 0.45 -0.55 8.60 9.02 1a5uE1 GLU 3197 HA -0.02 0.06 0.54 -0.75 4.29 4.12 1a5uE1 GLU 3197 HB2 -0.03 0.28 0.10 -0.04 2.09 2.39 1a5uE1 GLU 3197 HB3 -0.01 -0.03 0.01 -0.04 1.99 1.92 1a5uE1 GLU 3197 HG2 -0.02 -0.01 0.02 -0.04 2.34 2.29 1a5uE1 GLU 3197 HG3 -0.04 0.02 0.00 -0.04 2.34 2.29 1a5uE1 ASN 3198 H -0.01 0.29 -0.04 -0.55 8.53 8.23 1a5uE1 ASN 3198 HA -0.01 0.03 0.59 -0.75 4.76 4.62 1a5uE1 ASN 3198 HB2 0.01 0.02 0.14 -0.04 2.88 3.01 1a5uE1 ASN 3198 HB3 0.01 0.13 -0.02 -0.04 2.79 2.87 1a5uE1 ASN 3198 HD21 0.05 0.35 0.18 -0.04 7.03 7.57 1a5uE1 ASN 3198 HD22 0.02 0.12 -0.04 -0.04 7.74 7.80 1a5uE1 GLY 3199 H -0.02 0.09 0.11 -0.55 8.43 8.06 1a5uE1 GLY 3199 HA2 -0.05 0.03 0.17 -0.51 4.01 3.64 1a5uE1 GLY 3199 HA3 -0.07 0.02 0.32 -0.51 4.01 3.77 1a5uE1 GLY 3200 H -0.15 0.47 0.29 -0.55 8.43 8.50 1a5uE1 GLY 3200 HA2 -0.16 0.04 0.33 -0.51 4.01 3.70 1a5uE1 GLY 3200 HA3 -0.02 0.15 0.39 -0.51 4.01 4.02 1a5uE1 PHE 3201 H 0.18 0.18 0.12 -0.55 8.34 8.27 1a5uE1 PHE 3201 HA 0.02 0.26 0.95 -0.75 4.62 5.10 1a5uE1 PHE 3201 HB2 0.02 -0.03 0.09 -0.04 3.15 3.19 1a5uE1 PHE 3201 HB3 0.02 0.04 -0.15 -0.04 3.06 2.93 1a5uE1 PHE 3201 HD2 0.02 -0.00 -0.13 -0.04 7.28 7.12 1a5uE1 PHE 3201 HE2 0.02 0.01 -0.06 -0.04 7.38 7.31 1a5uE1 PHE 3201 HZ 0.01 0.02 -0.05 -0.04 7.32 7.26 1a5uE1 LEU 3202 H 0.10 0.82 0.41 -0.55 8.37 9.15 1a5uE1 LEU 3202 HA 0.09 0.05 0.68 -0.75 4.35 4.42 1a5uE1 LEU 3202 HB2 0.05 -0.01 -0.06 -0.04 1.64 1.59 1a5uE1 LEU 3202 HB3 0.06 -0.02 0.08 -0.04 1.64 1.73 1a5uE1 LEU 3202 HG 0.08 0.16 -0.27 -0.04 1.64 1.57 1a5uE1 LEU 3202 HD13 0.06 -0.03 -0.07 -0.04 0.93 0.86 1a5uE1 LEU 3202 HD23 0.05 -0.03 -0.17 -0.04 0.89 0.70 1a5uE1 GLY 3203 H 0.09 0.08 0.09 -0.55 8.43 8.15 1a5uE1 GLY 3203 HA2 0.08 0.32 1.01 -0.51 4.01 4.91 1a5uE1 GLY 3203 HA3 0.07 0.01 0.28 -0.51 4.01 3.87 1a5uE1 SER 3204 H 0.07 0.23 0.10 -0.55 8.46 8.31 1a5uE1 SER 3204 HA 0.10 0.20 0.77 -0.75 4.49 4.80 1a5uE1 SER 3204 HB2 0.07 0.10 0.11 -0.04 3.95 4.19 1a5uE1 SER 3204 HB3 0.07 -0.04 0.04 -0.04 3.93 3.96 1a5uE1 LYS 3205 H 0.11 0.71 0.08 -0.55 8.42 8.76 1a5uE1 LYS 3205 HA 0.08 0.37 0.28 -0.75 4.32 4.30 1a5uE1 LYS 3205 HB2 -0.01 0.06 0.15 -0.04 1.87 2.02 1a5uE1 LYS 3205 HB3 -0.13 0.10 0.22 -0.04 1.79 1.93 1a5uE1 LYS 3205 HG2 0.06 0.07 -0.00 -0.04 1.46 1.54 1a5uE1 LYS 3205 HG3 0.06 -0.14 -0.24 -0.04 1.46 1.10 1a5uE1 LYS 3205 HD2 0.00 -0.14 0.01 -0.04 1.69 1.52 1a5uE1 LYS 3205 HD3 -0.08 0.11 0.15 -0.04 1.68 1.82 1a5uE1 LYS 3205 HE2 0.02 0.03 -0.00 -0.04 2.99 3.00 1a5uE1 LYS 3205 HE3 -0.01 -0.08 -0.03 -0.04 2.99 2.83 1a5uE1 LYS 3206 H 0.09 0.09 -0.05 -0.55 8.42 8.00 1a5uE1 LYS 3206 HA 0.13 0.22 0.76 -0.75 4.32 4.68 1a5uE1 LYS 3206 HB2 0.08 0.00 -0.03 -0.04 1.87 1.88 1a5uE1 LYS 3206 HB3 0.09 -0.10 0.06 -0.04 1.79 1.80 1a5uE1 LYS 3206 HG2 0.10 0.20 -0.36 -0.04 1.46 1.36 1a5uE1 LYS 3206 HG3 0.09 -0.04 -0.08 -0.04 1.46 1.39 1a5uE1 LYS 3206 HD2 0.14 -0.10 -0.05 -0.04 1.69 1.64 1a5uE1 LYS 3206 HD3 0.19 0.27 -0.50 -0.04 1.68 1.59 1a5uE1 LYS 3206 HE2 0.09 -0.08 -0.15 -0.04 2.99 2.81 1a5uE1 LYS 3206 HE3 0.09 0.00 -0.04 -0.04 2.99 2.99 1a5uE1 GLY 3207 H 0.09 0.07 0.24 -0.55 8.43 8.29 1a5uE1 GLY 3207 HA2 0.05 0.29 0.64 -0.51 4.01 4.48 1a5uE1 GLY 3207 HA3 0.09 -0.03 0.38 -0.51 4.01 3.94 1a5uE1 VAL 3208 H 0.00 0.61 0.37 -0.55 8.24 8.67 1a5uE1 VAL 3208 HA 0.05 0.41 1.12 -0.75 4.13 4.95 1a5uE1 VAL 3208 HB -0.05 -0.09 0.00 -0.04 2.12 1.93 1a5uE1 VAL 3208 HG13 -0.02 0.04 -0.14 -0.04 0.97 0.81 1a5uE1 VAL 3208 HG23 -0.01 0.03 -0.26 -0.04 0.95 0.67 1a5uE1 ASN 3209 H 0.11 0.49 0.24 -0.55 8.53 8.83 1a5uE1 ASN 3209 HA 0.01 0.14 1.01 -0.75 4.76 5.17 1a5uE1 ASN 3209 HB2 0.08 -0.02 0.04 -0.04 2.88 2.94 1a5uE1 ASN 3209 HB3 0.03 0.10 -0.05 -0.04 2.79 2.83 1a5uE1 ASN 3209 HD21 0.15 -0.07 -0.05 -0.04 7.03 7.01 1a5uE1 ASN 3209 HD22 0.08 0.06 -0.01 -0.04 7.74 7.83 1a5uE1 LEU 3210 H -0.02 0.14 0.02 -0.55 8.37 7.97 1a5uE1 LEU 3210 HA 0.08 0.34 1.04 -0.75 4.35 5.06 1a5uE1 LEU 3210 HB2 -0.08 -0.05 0.09 -0.04 1.64 1.56 1a5uE1 LEU 3210 HB3 -0.03 0.05 0.11 -0.04 1.64 1.74 1a5uE1 LEU 3210 HG -0.07 -0.07 -0.34 -0.04 1.64 1.11 1a5uE1 LEU 3210 HD13 -0.08 -0.01 -0.16 -0.04 0.93 0.64 1a5uE1 LEU 3210 HD23 -0.01 0.11 -0.02 -0.04 0.89 0.93 1a5uE1 PRO 3211 HA 0.04 -0.04 0.44 -0.51 4.44 4.38 1a5uE1 PRO 3211 HB2 0.05 0.03 0.09 -0.04 2.28 2.41 1a5uE1 PRO 3211 HB3 0.01 0.25 0.15 -0.04 2.02 2.39 1a5uE1 PRO 3211 HG2 0.27 0.03 0.04 -0.04 2.03 2.34 1a5uE1 PRO 3211 HG3 0.04 0.06 -0.03 -0.04 2.03 2.06 1a5uE1 PRO 3211 HD2 0.15 0.19 -0.09 -0.04 3.68 3.89 1a5uE1 PRO 3211 HD3 0.26 0.44 -0.35 -0.04 3.65 3.96 1a5uE1 GLY 3212 H 0.01 0.07 0.26 -0.55 8.43 8.22 1a5uE1 GLY 3212 HA2 -0.03 -0.05 0.42 -0.51 4.01 3.84 1a5uE1 GLY 3212 HA3 -0.00 0.17 0.76 -0.51 4.01 4.42 1a5uE1 ALA 3213 H -0.01 0.67 -0.02 -0.55 8.40 8.49 1a5uE1 ALA 3213 HA -0.02 0.10 0.62 -0.75 4.34 4.29 1a5uE1 ALA 3213 HB3 -0.03 -0.01 0.07 -0.04 1.41 1.40 1a5uE1 ALA 3214 H -0.01 0.20 0.13 -0.55 8.40 8.17 1a5uE1 ALA 3214 HA -0.02 0.19 0.85 -0.75 4.34 4.60 1a5uE1 ALA 3214 HB3 -0.00 0.01 0.10 -0.04 1.41 1.48 1a5uE1 VAL 3215 H -0.07 0.35 -0.04 -0.55 8.24 7.93 1a5uE1 VAL 3215 HA -0.03 0.04 0.61 -0.75 4.13 3.99 1a5uE1 VAL 3215 HB -0.18 0.04 0.07 -0.04 2.12 2.01 1a5uE1 VAL 3215 HG13 -0.51 -0.01 -0.20 -0.04 0.97 0.20 1a5uE1 VAL 3215 HG23 -0.31 -0.01 -0.16 -0.04 0.95 0.44 1a5uE1 ASP 3216 H 0.20 0.15 0.08 -0.55 8.40 8.28 1a5uE1 ASP 3216 HA 0.03 0.18 0.99 -0.75 4.63 5.08 1a5uE1 ASP 3216 HB2 0.04 0.07 -0.08 -0.04 2.71 2.69 1a5uE1 ASP 3216 HB3 0.07 -0.04 0.14 -0.04 2.70 2.83 1a5uE1 LEU 3217 H 0.01 0.32 0.06 -0.55 8.37 8.22 1a5uE1 LEU 3217 HA 0.05 0.16 0.74 -0.75 4.35 4.55 1a5uE1 LEU 3217 HB2 -0.04 0.03 -0.13 -0.04 1.64 1.46 1a5uE1 LEU 3217 HB3 -0.00 0.06 -0.07 -0.04 1.64 1.59 1a5uE1 LEU 3217 HG 0.16 -0.05 -0.59 -0.04 1.64 1.11 1a5uE1 LEU 3217 HD13 -0.07 -0.01 -0.34 -0.04 0.93 0.47 1a5uE1 LEU 3217 HD23 0.13 -0.01 0.05 -0.04 0.89 1.02 1a5uE1 PRO 3218 HA 0.02 0.09 0.49 -0.51 4.44 4.53 1a5uE1 PRO 3218 HB2 0.03 0.00 -0.43 -0.04 2.28 1.83 1a5uE1 PRO 3218 HB3 0.02 0.07 -0.02 -0.04 2.02 2.06 1a5uE1 PRO 3218 HG2 0.03 -0.08 -0.13 -0.04 2.03 1.81 1a5uE1 PRO 3218 HG3 0.03 0.05 -0.01 -0.04 2.03 2.06 1a5uE1 PRO 3218 HD2 0.03 0.10 0.14 -0.04 3.68 3.92 1a5uE1 PRO 3218 HD3 0.03 0.18 0.11 -0.04 3.65 3.93 1a5uE1 ALA 3219 H 0.02 0.13 0.13 -0.55 8.40 8.14 1a5uE1 ALA 3219 HA 0.03 0.12 0.39 -0.75 4.34 4.13 1a5uE1 ALA 3219 HB3 0.03 -0.01 0.11 -0.04 1.41 1.50 1a5uE1 VAL 3220 H 0.03 0.10 -0.13 -0.55 8.24 7.69 1a5uE1 VAL 3220 HA 0.03 0.19 1.03 -0.75 4.13 4.63 1a5uE1 VAL 3220 HB 0.03 -0.02 0.07 -0.04 2.12 2.16 1a5uE1 VAL 3220 HG13 0.03 -0.02 -0.33 -0.04 0.97 0.61 1a5uE1 VAL 3220 HG23 0.03 0.02 -0.23 -0.04 0.95 0.73 1a5uE1 SER 3221 H 0.04 0.13 0.02 -0.55 8.46 8.10 1a5uE1 SER 3221 HA 0.03 0.25 0.64 -0.75 4.49 4.65 1a5uE1 SER 3221 HB2 0.04 -0.03 0.16 -0.04 3.95 4.07 1a5uE1 SER 3221 HB3 0.04 0.21 0.00 -0.04 3.93 4.13 1a5uE1 GLU 3222 H 0.03 0.21 0.17 -0.55 8.60 8.47 1a5uE1 GLU 3222 HA 0.03 0.16 0.42 -0.75 4.29 4.15 1a5uE1 GLU 3222 HB2 0.03 0.09 0.10 -0.04 2.09 2.27 1a5uE1 GLU 3222 HB3 0.03 0.02 0.18 -0.04 1.99 2.18 1a5uE1 GLU 3222 HG2 0.04 0.03 -0.27 -0.04 2.34 2.10 1a5uE1 GLU 3222 HG3 0.03 0.06 -0.09 -0.04 2.34 2.30 1a5uE1 LYS 3223 H 0.05 0.12 -0.03 -0.55 8.42 7.99 1a5uE1 LYS 3223 HA 0.06 0.11 0.34 -0.75 4.32 4.08 1a5uE1 LYS 3223 HB2 0.06 -0.06 0.09 -0.04 1.87 1.92 1a5uE1 LYS 3223 HB3 0.08 0.06 -0.07 -0.04 1.79 1.83 1a5uE1 LYS 3223 HG2 0.06 0.05 0.04 -0.04 1.46 1.57 1a5uE1 LYS 3223 HG3 0.05 -0.03 0.06 -0.04 1.46 1.49 1a5uE1 LYS 3223 HD2 0.06 -0.03 0.04 -0.04 1.69 1.73 1a5uE1 LYS 3223 HD3 0.07 0.05 0.01 -0.04 1.68 1.76 1a5uE1 LYS 3223 HE2 0.06 0.03 0.01 -0.04 2.99 3.05 1a5uE1 LYS 3223 HE3 0.06 -0.01 0.02 -0.04 2.99 3.02 1a5uE1 ASP 3224 H 0.05 -0.03 -0.46 -0.55 8.40 7.41 1a5uE1 ASP 3224 HA 0.04 -0.03 0.37 -0.75 4.63 4.26 1a5uE1 ASP 3224 HB2 0.04 0.27 0.12 -0.04 2.71 3.10 1a5uE1 ASP 3224 HB3 0.03 0.10 -0.01 -0.04 2.70 2.78 1a5uE1 ILE 3225 H 0.04 0.69 -0.07 -0.55 8.25 8.36 1a5uE1 ILE 3225 HA 0.03 0.03 0.31 -0.75 4.18 3.80 1a5uE1 ILE 3225 HB 0.04 0.13 0.19 -0.04 1.89 2.21 1a5uE1 ILE 3225 HG12 0.03 0.18 -0.08 -0.04 1.49 1.59 1a5uE1 ILE 3225 HG13 0.03 -0.03 -0.03 -0.04 1.21 1.14 1a5uE1 ILE 3225 HG23 0.04 0.00 -0.10 -0.04 0.93 0.83 1a5uE1 ILE 3225 HD13 0.03 -0.01 -0.06 -0.04 0.88 0.79 1a5uE1 GLN 3226 H 0.07 0.44 -0.33 -0.55 8.47 8.11 1a5uE1 GLN 3226 HA 0.13 0.03 0.35 -0.75 4.36 4.12 1a5uE1 GLN 3226 HB2 0.11 0.14 0.18 -0.04 2.15 2.54 1a5uE1 GLN 3226 HB3 0.22 -0.05 -0.04 -0.04 2.02 2.11 1a5uE1 GLN 3226 HG2 0.06 0.04 -0.00 -0.04 2.40 2.46 1a5uE1 GLN 3226 HG3 0.05 -0.04 -0.01 -0.04 2.39 2.35 1a5uE1 GLN 3226 HE21 0.07 0.03 -0.03 -0.04 6.97 7.00 1a5uE1 GLN 3226 HE22 0.07 -0.01 -0.09 -0.04 7.69 7.61 1a5uE1 ASP 3227 H 0.09 0.52 0.02 -0.55 8.40 8.49 1a5uE1 ASP 3227 HA -0.18 0.01 0.46 -0.75 4.63 4.16 1a5uE1 ASP 3227 HB2 -0.09 0.05 0.16 -0.04 2.71 2.79 1a5uE1 ASP 3227 HB3 -0.49 -0.03 0.03 -0.04 2.70 2.17 1a5uE1 LEU 3228 H -0.02 0.60 -0.18 -0.55 8.37 8.23 1a5uE1 LEU 3228 HA -0.08 -0.01 0.32 -0.75 4.35 3.82 1a5uE1 LEU 3228 HB2 0.00 0.18 0.10 -0.04 1.64 1.89 1a5uE1 LEU 3228 HB3 -0.01 0.06 -0.12 -0.04 1.64 1.52 1a5uE1 LEU 3228 HG -0.03 0.03 0.00 -0.04 1.64 1.60 1a5uE1 LEU 3228 HD13 0.01 -0.02 -0.15 -0.04 0.93 0.73 1a5uE1 LEU 3228 HD23 -0.05 -0.01 -0.08 -0.04 0.89 0.71 1a5uE1 LYS 3229 H 0.05 0.53 -0.08 -0.55 8.42 8.35 1a5uE1 LYS 3229 HA 0.02 0.10 0.46 -0.75 4.32 4.14 1a5uE1 LYS 3229 HB2 0.10 0.06 0.14 -0.04 1.87 2.12 1a5uE1 LYS 3229 HB3 0.05 -0.04 0.04 -0.04 1.79 1.79 1a5uE1 LYS 3229 HG2 0.03 0.03 0.05 -0.04 1.46 1.53 1a5uE1 LYS 3229 HG3 0.04 0.16 0.09 -0.04 1.46 1.71 1a5uE1 LYS 3229 HD2 0.06 -0.05 -0.10 -0.04 1.69 1.55 1a5uE1 LYS 3229 HD3 0.05 -0.04 -0.01 -0.04 1.68 1.64 1a5uE1 LYS 3229 HE2 0.03 0.01 -0.00 -0.04 2.99 2.99 1a5uE1 LYS 3229 HE3 0.03 0.03 -0.00 -0.04 2.99 3.01 1a5uE1 PHE 3230 H 0.16 0.43 -0.29 -0.55 8.34 8.09 1a5uE1 PHE 3230 HA -0.02 0.01 0.41 -0.75 4.62 4.28 1a5uE1 PHE 3230 HB2 -0.10 -0.01 0.12 -0.04 3.15 3.13 1a5uE1 PHE 3230 HB3 -0.33 0.16 0.25 -0.04 3.06 3.10 1a5uE1 PHE 3230 HD2 -0.05 0.04 -0.15 -0.04 7.28 7.08 1a5uE1 PHE 3230 HE2 0.20 -0.02 -0.11 -0.04 7.38 7.41 1a5uE1 PHE 3230 HZ 0.15 -0.01 -0.06 -0.04 7.32 7.37 1a5uE1 GLY 3231 H 0.02 0.61 -0.08 -0.55 8.43 8.44 1a5uE1 GLY 3231 HA2 -0.05 -0.03 0.36 -0.51 4.01 3.79 1a5uE1 GLY 3231 HA3 -0.08 0.03 0.27 -0.51 4.01 3.72 1a5uE1 VAL 3232 H -0.05 0.54 -0.23 -0.55 8.24 7.96 1a5uE1 VAL 3232 HA -0.05 0.05 0.43 -0.75 4.13 3.80 1a5uE1 VAL 3232 HB -0.02 0.05 0.16 -0.04 2.12 2.26 1a5uE1 VAL 3232 HG13 -0.02 -0.01 -0.14 -0.04 0.97 0.76 1a5uE1 VAL 3232 HG23 -0.02 0.08 0.06 -0.04 0.95 1.03 1a5uE1 GLU 3233 H -0.11 0.70 -0.12 -0.55 8.60 8.52 1a5uE1 GLU 3233 HA -0.08 -0.01 0.41 -0.75 4.29 3.85 1a5uE1 GLU 3233 HB2 -0.27 0.07 0.21 -0.04 2.09 2.06 1a5uE1 GLU 3233 HB3 -0.17 -0.09 0.02 -0.04 1.99 1.71 1a5uE1 GLU 3233 HG2 -0.04 -0.06 0.04 -0.04 2.34 2.24 1a5uE1 GLU 3233 HG3 -0.03 0.10 0.04 -0.04 2.34 2.40 1a5uE1 GLN 3234 H -0.26 0.39 -0.42 -0.55 8.47 7.64 1a5uE1 GLN 3234 HA -0.17 0.12 0.72 -0.75 4.36 4.27 1a5uE1 GLN 3234 HB2 -0.20 -0.03 0.05 -0.04 2.15 1.93 1a5uE1 GLN 3234 HB3 -0.13 -0.06 0.10 -0.04 2.02 1.90 1a5uE1 GLN 3234 HG2 -0.88 0.05 -0.11 -0.04 2.40 1.42 1a5uE1 GLN 3234 HG3 -1.43 -0.13 -0.10 -0.04 2.39 0.69 1a5uE1 GLN 3234 HE21 -0.12 -0.04 -0.05 -0.04 6.97 6.72 1a5uE1 GLN 3234 HE22 -0.49 -0.01 -0.11 -0.04 7.69 7.04 1a5uE1 ASP 3235 H -0.08 0.42 -0.32 -0.55 8.40 7.87 1a5uE1 ASP 3235 HA -0.03 0.07 0.32 -0.75 4.63 4.23 1a5uE1 ASP 3235 HB2 -0.03 -0.02 -0.13 -0.04 2.71 2.50 1a5uE1 ASP 3235 HB3 -0.02 0.10 0.01 -0.04 2.70 2.76 1a5uE1 VAL 3236 H -0.05 0.28 -0.16 -0.55 8.24 7.76 1a5uE1 VAL 3236 HA -0.01 0.04 0.28 -0.75 4.13 3.69 1a5uE1 VAL 3236 HB -0.05 0.01 0.06 -0.04 2.12 2.10 1a5uE1 VAL 3236 HG13 -0.02 -0.01 -0.07 -0.04 0.97 0.83 1a5uE1 VAL 3236 HG23 -0.07 -0.02 -0.13 -0.04 0.95 0.68 1a5uE1 ASP 3237 H -0.01 0.60 0.41 -0.55 8.40 8.85 1a5uE1 ASP 3237 HA 0.03 0.18 0.79 -0.75 4.63 4.87 1a5uE1 ASP 3237 HB2 0.03 0.03 0.10 -0.04 2.71 2.83 1a5uE1 ASP 3237 HB3 0.06 0.01 0.08 -0.04 2.70 2.81 1a5uE1 MET 3238 H -0.07 0.26 0.24 -0.55 8.47 8.36 1a5uE1 MET 3238 HA -0.01 0.12 0.70 -0.75 4.52 4.58 1a5uE1 MET 3238 HB2 0.06 0.06 -0.01 -0.04 2.15 2.21 1a5uE1 MET 3238 HB3 0.04 0.11 -0.32 -0.04 2.03 1.83 1a5uE1 MET 3238 HG2 -0.13 -0.03 -0.15 -0.04 2.63 2.27 1a5uE1 MET 3238 HG3 -0.28 -0.10 -0.44 -0.04 2.56 1.70 1a5uE1 MET 3238 HE3 0.09 0.02 -0.21 -0.04 2.10 1.95 1a5uE1 VAL 3239 H -0.01 0.80 0.33 -0.55 8.24 8.81 1a5uE1 VAL 3239 HA -0.22 0.17 1.12 -0.75 4.13 4.45 1a5uE1 VAL 3239 HB -0.02 0.03 0.03 -0.04 2.12 2.13 1a5uE1 VAL 3239 HG13 -0.04 -0.03 -0.27 -0.04 0.97 0.59 1a5uE1 VAL 3239 HG23 -0.08 -0.00 -0.28 -0.04 0.95 0.55 1a5uE1 PHE 3240 H -0.16 0.82 0.27 -0.55 8.34 8.71 1a5uE1 PHE 3240 HA -0.02 0.36 1.02 -0.75 4.62 5.22 1a5uE1 PHE 3240 HB2 -0.00 -0.15 0.08 -0.04 3.15 3.04 1a5uE1 PHE 3240 HB3 -0.02 -0.01 -0.15 -0.04 3.06 2.84 1a5uE1 PHE 3240 HD2 -0.00 0.02 -0.35 -0.04 7.28 6.90 1a5uE1 PHE 3240 HE2 -0.01 0.03 -0.31 -0.04 7.38 7.05 1a5uE1 PHE 3240 HZ -0.01 0.08 -0.31 -0.04 7.32 7.05 1a5uE1 ALA 3241 H 0.11 0.76 0.13 -0.55 8.40 8.86 1a5uE1 ALA 3241 HA 0.06 -0.03 0.69 -0.75 4.34 4.31 1a5uE1 ALA 3241 HB3 0.04 0.02 -0.05 -0.04 1.41 1.38 1a5uE1 SER 3242 H 0.08 0.14 0.05 -0.55 8.46 8.18 1a5uE1 SER 3242 HA -0.07 -0.02 0.28 -0.75 4.49 3.92 1a5uE1 SER 3242 HB2 0.22 0.04 -0.40 -0.04 3.95 3.77 1a5uE1 SER 3242 HB3 0.03 -0.04 -0.10 -0.04 3.93 3.78 1a5uE1 PHE 3243 H -0.41 0.09 0.11 -0.55 8.34 7.57 1a5uE1 PHE 3243 HA 0.01 -0.01 0.35 -0.75 4.62 4.21 1a5uE1 PHE 3243 HB2 0.01 0.13 -0.20 -0.04 3.15 3.05 1a5uE1 PHE 3243 HB3 0.01 -0.03 0.13 -0.04 3.06 3.13 1a5uE1 PHE 3243 HD2 0.01 0.00 -0.25 -0.04 7.28 7.00 1a5uE1 PHE 3243 HE2 0.01 0.06 -0.08 -0.04 7.38 7.32 1a5uE1 PHE 3243 HZ 0.00 -0.06 -0.04 -0.04 7.32 7.19 1a5uE1 ILE 3244 H 0.03 0.20 -0.11 -0.55 8.25 7.81 1a5uE1 ILE 3244 HA 0.05 -0.01 0.38 -0.75 4.18 3.85 1a5uE1 ILE 3244 HB 0.00 -0.00 -0.01 -0.04 1.89 1.84 1a5uE1 ILE 3244 HG12 0.02 0.26 -0.03 -0.04 1.49 1.71 1a5uE1 ILE 3244 HG13 -0.00 0.00 -0.03 -0.04 1.21 1.14 1a5uE1 ILE 3244 HG23 -0.03 -0.01 -0.19 -0.04 0.93 0.66 1a5uE1 ILE 3244 HD13 0.02 -0.01 -0.19 -0.04 0.88 0.67 1a5uE1 ARG 3245 H 0.03 -0.01 0.23 -0.55 8.46 8.15 1a5uE1 ARG 3245 HA 0.04 0.20 0.84 -0.75 4.34 4.67 1a5uE1 ARG 3245 HB2 0.04 -0.01 0.03 -0.04 1.90 1.92 1a5uE1 ARG 3245 HB3 0.04 -0.04 -0.00 -0.04 1.80 1.76 1a5uE1 ARG 3245 HG2 0.08 -0.19 -0.05 -0.04 1.67 1.46 1a5uE1 ARG 3245 HG3 0.11 0.26 -0.41 -0.04 1.67 1.59 1a5uE1 ARG 3245 HD2 0.03 -0.04 -0.01 -0.04 3.22 3.16 1a5uE1 ARG 3245 HD3 0.06 0.01 -0.03 -0.04 3.22 3.22 1a5uE1 LYS 3246 H -0.01 0.12 0.20 -0.55 8.42 8.17 1a5uE1 LYS 3246 HA -0.03 0.28 0.57 -0.75 4.32 4.39 1a5uE1 LYS 3246 HB2 -0.02 -0.26 -0.14 -0.04 1.87 1.42 1a5uE1 LYS 3246 HB3 -0.01 0.07 0.12 -0.04 1.79 1.93 1a5uE1 LYS 3246 HG2 0.01 0.10 -0.04 -0.04 1.46 1.48 1a5uE1 LYS 3246 HG3 0.01 0.11 -0.63 -0.04 1.46 0.90 1a5uE1 LYS 3246 HD2 0.01 -0.16 -0.03 -0.04 1.69 1.46 1a5uE1 LYS 3246 HD3 0.01 0.04 -0.04 -0.04 1.68 1.65 1a5uE1 LYS 3246 HE2 0.01 0.07 -0.04 -0.04 2.99 3.00 1a5uE1 LYS 3246 HE3 0.02 0.03 -0.10 -0.04 2.99 2.89 1a5uE1 ALA 3247 H -0.08 0.26 0.05 -0.55 8.40 8.08 1a5uE1 ALA 3247 HA -0.27 0.14 0.26 -0.75 4.34 3.72 1a5uE1 ALA 3247 HB3 -0.19 0.07 0.00 -0.04 1.41 1.25 1a5uE1 ALA 3248 H -0.03 0.11 -0.24 -0.55 8.40 7.69 1a5uE1 ALA 3248 HA 0.22 0.12 0.36 -0.75 4.34 4.29 1a5uE1 ALA 3248 HB3 0.05 0.02 0.04 -0.04 1.41 1.48 1a5uE1 ASP 3249 H -0.04 0.29 -0.27 -0.55 8.40 7.83 1a5uE1 ASP 3249 HA 0.01 -0.01 0.26 -0.75 4.63 4.14 1a5uE1 ASP 3249 HB2 -0.02 0.08 0.17 -0.04 2.71 2.89 1a5uE1 ASP 3249 HB3 0.01 0.06 0.03 -0.04 2.70 2.76 1a5uE1 VAL 3250 H -0.15 0.29 -0.22 -0.55 8.24 7.61 1a5uE1 VAL 3250 HA -0.03 0.03 0.46 -0.75 4.13 3.83 1a5uE1 VAL 3250 HB -0.31 0.15 0.11 -0.04 2.12 2.03 1a5uE1 VAL 3250 HG13 -0.05 0.03 -0.23 -0.04 0.97 0.68 1a5uE1 VAL 3250 HG23 -0.11 0.01 -0.05 -0.04 0.95 0.75 1a5uE1 HIS 3251 H -0.24 0.63 0.02 -0.55 8.41 8.27 1a5uE1 HIS 3251 HA -0.00 0.09 0.41 -0.75 4.63 4.37 1a5uE1 HIS 3251 HB2 -0.00 0.12 0.26 -0.04 3.26 3.60 1a5uE1 HIS 3251 HB3 -0.00 -0.04 0.03 -0.04 3.20 3.15 1a5uE1 HIS 3251 HD2 -0.01 0.05 0.02 -0.04 6.97 6.99 1a5uE1 HIS 3251 HE1 -0.02 -0.04 -0.09 -0.04 7.75 7.56 1a5uE1 GLU 3252 H 0.08 0.59 -0.38 -0.55 8.60 8.34 1a5uE1 GLU 3252 HA 0.05 -0.01 0.30 -0.75 4.29 3.88 1a5uE1 GLU 3252 HB2 0.04 0.17 0.06 -0.04 2.09 2.33 1a5uE1 GLU 3252 HB3 0.03 0.11 0.01 -0.04 1.99 2.10 1a5uE1 GLU 3252 HG2 0.03 -0.02 -0.03 -0.04 2.34 2.28 1a5uE1 GLU 3252 HG3 0.04 0.00 0.03 -0.04 2.34 2.37 1a5uE1 VAL 3253 H 0.03 0.36 -0.25 -0.55 8.24 7.82 1a5uE1 VAL 3253 HA 0.02 -0.00 0.49 -0.75 4.13 3.88 1a5uE1 VAL 3253 HB 0.01 0.11 0.06 -0.04 2.12 2.27 1a5uE1 VAL 3253 HG13 0.01 -0.02 -0.09 -0.04 0.97 0.83 1a5uE1 VAL 3253 HG23 0.02 0.04 -0.01 -0.04 0.95 0.96 1a5uE1 ARG 3254 H 0.04 0.69 -0.05 -0.55 8.46 8.59 1a5uE1 ARG 3254 HA 0.03 0.09 0.38 -0.75 4.34 4.08 1a5uE1 ARG 3254 HB2 0.06 0.05 0.10 -0.04 1.90 2.07 1a5uE1 ARG 3254 HB3 0.06 0.06 0.13 -0.04 1.80 2.01 1a5uE1 ARG 3254 HG2 0.03 -0.06 -0.09 -0.04 1.67 1.51 1a5uE1 ARG 3254 HG3 0.03 0.03 0.03 -0.04 1.67 1.72 1a5uE1 ARG 3254 HD2 0.07 -0.00 0.01 -0.04 3.22 3.25 1a5uE1 ARG 3254 HD3 0.04 -0.02 -0.01 -0.04 3.22 3.19 1a5uE1 LYS 3255 H 0.04 0.53 -0.15 -0.55 8.42 8.29 1a5uE1 LYS 3255 HA 0.02 -0.01 0.32 -0.75 4.32 3.89 1a5uE1 LYS 3255 HB2 0.03 0.08 0.09 -0.04 1.87 2.02 1a5uE1 LYS 3255 HB3 0.02 0.03 0.02 -0.04 1.79 1.82 1a5uE1 LYS 3255 HG2 0.01 -0.02 -0.01 -0.04 1.46 1.40 1a5uE1 LYS 3255 HG3 0.01 -0.01 0.03 -0.04 1.46 1.44 1a5uE1 LYS 3255 HD2 0.02 -0.01 -0.02 -0.04 1.69 1.63 1a5uE1 LYS 3255 HD3 0.01 -0.02 -0.04 -0.04 1.68 1.59 1a5uE1 LYS 3255 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.94 1a5uE1 LYS 3255 HE3 0.00 0.00 -0.02 -0.04 2.99 2.93 1a5uE1 ILE 3256 H 0.02 0.36 -0.26 -0.55 8.25 7.82 1a5uE1 ILE 3256 HA 0.02 -0.03 0.38 -0.75 4.18 3.79 1a5uE1 ILE 3256 HB 0.01 0.17 0.08 -0.04 1.89 2.11 1a5uE1 ILE 3256 HG12 0.02 0.57 0.24 -0.04 1.49 2.28 1a5uE1 ILE 3256 HG13 0.02 -0.15 -0.02 -0.04 1.21 1.02 1a5uE1 ILE 3256 HG23 0.02 -0.04 -0.07 -0.04 0.93 0.79 1a5uE1 ILE 3256 HD13 0.02 -0.04 -0.02 -0.04 0.88 0.79 1a5uE1 LEU 3257 H 0.01 0.53 -0.25 -0.55 8.37 8.11 1a5uE1 LEU 3257 HA 0.00 -0.03 0.48 -0.75 4.35 4.05 1a5uE1 LEU 3257 HB2 0.01 0.15 0.12 -0.04 1.64 1.88 1a5uE1 LEU 3257 HB3 0.01 0.15 -0.08 -0.04 1.64 1.67 1a5uE1 LEU 3257 HG -0.00 0.07 -0.07 -0.04 1.64 1.60 1a5uE1 LEU 3257 HD13 -0.02 -0.05 -0.06 -0.04 0.93 0.76 1a5uE1 LEU 3257 HD23 -0.00 -0.05 -0.14 -0.04 0.89 0.66 1a5uE1 GLY 3258 H 0.01 0.40 -0.23 -0.55 8.43 8.06 1a5uE1 GLY 3258 HA2 0.01 0.05 0.26 -0.51 4.01 3.82 1a5uE1 GLY 3258 HA3 0.01 -0.03 0.23 -0.51 4.01 3.71 1a5uE1 GLU 3259 H 0.01 0.13 0.14 -0.55 8.60 8.33 1a5uE1 GLU 3259 HA 0.01 0.08 0.37 -0.75 4.29 3.99 1a5uE1 GLU 3259 HB2 0.01 -0.02 0.18 -0.04 2.09 2.21 1a5uE1 GLU 3259 HB3 0.01 0.03 0.01 -0.04 1.99 2.00 1a5uE1 GLU 3259 HG2 0.01 0.02 0.08 -0.04 2.34 2.41 1a5uE1 GLU 3259 HG3 0.01 -0.01 0.05 -0.04 2.34 2.34 1a5uE1 LYS 3260 H 0.00 0.08 -0.14 -0.55 8.42 7.81 1a5uE1 LYS 3260 HA 0.00 0.08 0.58 -0.75 4.32 4.23 1a5uE1 LYS 3260 HB2 0.00 -0.07 0.07 -0.04 1.87 1.84 1a5uE1 LYS 3260 HB3 -0.00 0.04 0.07 -0.04 1.79 1.86 1a5uE1 LYS 3260 HG2 -0.01 0.03 -0.07 -0.04 1.46 1.37 1a5uE1 LYS 3260 HG3 -0.01 0.04 0.08 -0.04 1.46 1.53 1a5uE1 LYS 3260 HD2 -0.00 -0.03 0.04 -0.04 1.69 1.66 1a5uE1 LYS 3260 HD3 -0.00 -0.05 0.01 -0.04 1.68 1.60 1a5uE1 LYS 3260 HE2 -0.01 0.02 0.03 -0.04 2.99 2.98 1a5uE1 LYS 3260 HE3 -0.01 -0.04 0.01 -0.04 2.99 2.90 1a5uE1 GLY 3261 H 0.00 0.47 -0.19 -0.55 8.43 8.17 1a5uE1 GLY 3261 HA2 -0.00 0.06 0.69 -0.51 4.01 4.25 1a5uE1 GLY 3261 HA3 -0.00 0.02 0.34 -0.51 4.01 3.86 1a5uE1 LYS 3262 H 0.01 0.23 -0.53 -0.55 8.42 7.58 1a5uE1 LYS 3262 HA 0.02 0.11 0.31 -0.75 4.32 4.00 1a5uE1 LYS 3262 HB2 0.02 -0.06 -0.02 -0.04 1.87 1.77 1a5uE1 LYS 3262 HB3 0.01 -0.05 -0.01 -0.04 1.79 1.71 1a5uE1 LYS 3262 HG2 0.01 0.49 0.14 -0.04 1.46 2.07 1a5uE1 LYS 3262 HG3 0.02 -0.09 -0.05 -0.04 1.46 1.30 1a5uE1 LYS 3262 HD2 0.02 -0.05 -0.02 -0.04 1.69 1.60 1a5uE1 LYS 3262 HD3 0.02 -0.03 -0.06 -0.04 1.68 1.57 1a5uE1 LYS 3262 HE2 0.01 -0.06 0.03 -0.04 2.99 2.92 1a5uE1 LYS 3262 HE3 0.01 0.10 0.08 -0.04 2.99 3.14 1a5uE1 ASN 3263 H 0.02 0.13 -0.15 -0.55 8.53 7.98 1a5uE1 ASN 3263 HA 0.04 0.15 0.61 -0.75 4.76 4.80 1a5uE1 ASN 3263 HB2 0.03 0.01 0.06 -0.04 2.88 2.94 1a5uE1 ASN 3263 HB3 0.04 -0.01 0.08 -0.04 2.79 2.87 1a5uE1 ASN 3263 HD21 0.03 -0.04 -0.02 -0.04 7.03 6.96 1a5uE1 ASN 3263 HD22 0.03 0.01 0.01 -0.04 7.74 7.74 1a5uE1 ILE 3264 H 0.02 0.13 -0.55 -0.55 8.25 7.29 1a5uE1 ILE 3264 HA 0.02 0.18 0.34 -0.75 4.18 3.96 1a5uE1 ILE 3264 HB 0.01 0.29 -0.02 -0.04 1.89 2.13 1a5uE1 ILE 3264 HG12 0.00 0.19 -0.16 -0.04 1.49 1.48 1a5uE1 ILE 3264 HG13 0.00 -0.12 -0.10 -0.04 1.21 0.96 1a5uE1 ILE 3264 HG23 -0.01 -0.05 -0.39 -0.04 0.93 0.44 1a5uE1 ILE 3264 HD13 -0.02 -0.03 -0.13 -0.04 0.88 0.66 1a5uE1 LYS 3265 H 0.03 0.52 0.36 -0.55 8.42 8.78 1a5uE1 LYS 3265 HA 0.04 0.17 0.69 -0.75 4.32 4.46 1a5uE1 LYS 3265 HB2 0.06 -0.07 0.09 -0.04 1.87 1.91 1a5uE1 LYS 3265 HB3 0.05 -0.01 -0.04 -0.04 1.79 1.74 1a5uE1 LYS 3265 HG2 0.07 0.12 0.07 -0.04 1.46 1.68 1a5uE1 LYS 3265 HG3 0.10 -0.00 0.01 -0.04 1.46 1.52 1a5uE1 LYS 3265 HD2 0.10 0.01 -0.02 -0.04 1.69 1.74 1a5uE1 LYS 3265 HD3 0.06 -0.05 -0.02 -0.04 1.68 1.63 1a5uE1 LYS 3265 HE2 0.08 0.27 -0.06 -0.04 2.99 3.24 1a5uE1 LYS 3265 HE3 0.10 -0.08 -0.02 -0.04 2.99 2.95 1a5uE1 ILE 3266 H 0.03 0.24 0.17 -0.55 8.25 8.14 1a5uE1 ILE 3266 HA 0.04 0.16 1.06 -0.75 4.18 4.68 1a5uE1 ILE 3266 HB 0.02 0.07 0.20 -0.04 1.89 2.13 1a5uE1 ILE 3266 HG12 0.01 -0.08 -0.12 -0.04 1.49 1.26 1a5uE1 ILE 3266 HG13 0.02 0.18 -0.22 -0.04 1.21 1.14 1a5uE1 ILE 3266 HG23 0.01 -0.04 -0.20 -0.04 0.93 0.66 1a5uE1 ILE 3266 HD13 0.02 -0.00 -0.14 -0.04 0.88 0.71 1a5uE1 ILE 3267 H 0.11 0.68 0.23 -0.55 8.25 8.72 1a5uE1 ILE 3267 HA 0.02 0.26 0.79 -0.75 4.18 4.50 1a5uE1 ILE 3267 HB 0.30 0.05 -0.11 -0.04 1.89 2.09 1a5uE1 ILE 3267 HG12 -0.03 0.05 -0.36 -0.04 1.49 1.11 1a5uE1 ILE 3267 HG13 -0.01 -0.01 -0.37 -0.04 1.21 0.78 1a5uE1 ILE 3267 HG23 -0.11 -0.05 -0.52 -0.04 0.93 0.21 1a5uE1 ILE 3267 HD13 0.05 0.00 -0.45 -0.04 0.88 0.44 1a5uE1 SER 3268 H -0.01 0.61 0.28 -0.55 8.46 8.79 1a5uE1 SER 3268 HA 0.01 0.01 0.61 -0.75 4.49 4.37 1a5uE1 SER 3268 HB2 -0.03 0.09 0.06 -0.04 3.95 4.03 1a5uE1 SER 3268 HB3 -0.02 -0.10 -0.03 -0.04 3.93 3.73 1a5uE1 LYS 3269 H -0.01 0.45 0.24 -0.55 8.42 8.54 1a5uE1 LYS 3269 HA -0.06 0.28 1.13 -0.75 4.32 4.91 1a5uE1 LYS 3269 HB2 -0.08 0.02 -0.07 -0.04 1.87 1.69 1a5uE1 LYS 3269 HB3 -0.15 -0.08 -0.22 -0.04 1.79 1.29 1a5uE1 LYS 3269 HG2 -0.10 0.02 -0.28 -0.04 1.46 1.06 1a5uE1 LYS 3269 HG3 -0.00 0.10 -0.44 -0.04 1.46 1.08 1a5uE1 LYS 3269 HD2 0.06 0.03 -0.30 -0.04 1.69 1.44 1a5uE1 LYS 3269 HD3 0.08 -0.02 -0.73 -0.04 1.68 0.98 1a5uE1 LYS 3269 HE2 -0.09 -0.12 -0.17 -0.04 2.99 2.57 1a5uE1 LYS 3269 HE3 -0.13 -0.04 -0.19 -0.04 2.99 2.60 1a5uE1 ILE 3270 H -0.05 0.59 0.27 -0.55 8.25 8.52 1a5uE1 ILE 3270 HA -0.02 0.10 0.58 -0.75 4.18 4.08 1a5uE1 ILE 3270 HB -0.05 -0.02 0.18 -0.04 1.89 1.96 1a5uE1 ILE 3270 HG12 0.06 0.13 0.06 -0.04 1.49 1.69 1a5uE1 ILE 3270 HG13 0.13 0.05 -0.06 -0.04 1.21 1.30 1a5uE1 ILE 3270 HG23 -0.01 -0.02 -0.23 -0.04 0.93 0.62 1a5uE1 ILE 3270 HD13 0.14 0.02 -0.27 -0.04 0.88 0.74 1a5uE1 GLU 3271 H -0.08 0.21 0.22 -0.55 8.60 8.40 1a5uE1 GLU 3271 HA -0.13 0.21 0.77 -0.75 4.29 4.39 1a5uE1 GLU 3271 HB2 -0.40 0.01 0.09 -0.04 2.09 1.75 1a5uE1 GLU 3271 HB3 -0.29 0.03 0.11 -0.04 1.99 1.80 1a5uE1 GLU 3271 HG2 -0.42 0.03 -0.50 -0.04 2.34 1.40 1a5uE1 GLU 3271 HG3 -1.31 0.03 0.01 -0.04 2.34 1.03 1a5uE1 ASN 3272 H -0.00 0.24 0.13 -0.55 8.53 8.34 1a5uE1 ASN 3272 HA 0.03 0.22 0.62 -0.75 4.76 4.87 1a5uE1 ASN 3272 HB2 0.14 0.00 0.12 -0.04 2.88 3.10 1a5uE1 ASN 3272 HB3 0.23 0.14 -0.33 -0.04 2.79 2.80 1a5uE1 ASN 3272 HD21 0.11 0.18 -0.07 -0.04 7.03 7.21 1a5uE1 ASN 3272 HD22 0.16 -0.11 -0.12 -0.04 7.74 7.62 1a5uE1 HIS 3273 H 0.14 0.26 0.10 -0.55 8.41 8.37 1a5uE1 HIS 3273 HA -0.00 0.11 0.33 -0.75 4.63 4.31 1a5uE1 HIS 3273 HB2 0.01 -0.03 0.19 -0.04 3.26 3.39 1a5uE1 HIS 3273 HB3 0.00 0.08 -0.07 -0.04 3.20 3.17 1a5uE1 HIS 3273 HD2 -0.01 0.00 -0.00 -0.04 6.97 6.92 1a5uE1 HIS 3273 HE1 -0.01 0.14 0.10 -0.04 7.75 7.94 1a5uE1 GLU 3274 H 0.15 0.16 0.02 -0.55 8.60 8.38 1a5uE1 GLU 3274 HA 0.07 0.09 0.40 -0.75 4.29 4.09 1a5uE1 GLU 3274 HB2 0.05 0.05 0.12 -0.04 2.09 2.27 1a5uE1 GLU 3274 HB3 0.07 -0.06 0.08 -0.04 1.99 2.05 1a5uE1 GLU 3274 HG2 0.05 -0.06 -0.03 -0.04 2.34 2.26 1a5uE1 GLU 3274 HG3 0.04 0.09 -0.11 -0.04 2.34 2.32 1a5uE1 GLY 3275 H 0.07 0.02 -0.50 -0.55 8.43 7.48 1a5uE1 GLY 3275 HA2 0.05 0.08 0.24 -0.51 4.01 3.87 1a5uE1 GLY 3275 HA3 0.05 0.01 0.23 -0.51 4.01 3.79 1a5uE1 VAL 3276 H 0.02 0.42 -0.05 -0.55 8.24 8.09 1a5uE1 VAL 3276 HA 0.03 0.05 0.52 -0.75 4.13 3.97 1a5uE1 VAL 3276 HB -0.04 0.10 0.18 -0.04 2.12 2.32 1a5uE1 VAL 3276 HG13 -0.07 -0.00 -0.09 -0.04 0.97 0.76 1a5uE1 VAL 3276 HG23 -0.10 0.01 -0.05 -0.04 0.95 0.77 1a5uE1 ARG 3277 H 0.05 0.56 -0.04 -0.55 8.46 8.49 1a5uE1 ARG 3277 HA 0.04 0.04 0.35 -0.75 4.34 4.02 1a5uE1 ARG 3277 HB2 0.06 0.04 0.13 -0.04 1.90 2.08 1a5uE1 ARG 3277 HB3 0.04 0.02 -0.13 -0.04 1.80 1.69 1a5uE1 ARG 3277 HG2 0.04 0.01 0.04 -0.04 1.67 1.72 1a5uE1 ARG 3277 HG3 0.07 -0.03 -0.04 -0.04 1.67 1.63 1a5uE1 ARG 3277 HD2 0.03 -0.02 -0.03 -0.04 3.22 3.16 1a5uE1 ARG 3277 HD3 0.04 -0.04 -0.03 -0.04 3.22 3.15 1a5uE1 ARG 3278 H 0.06 0.39 -0.34 -0.55 8.46 8.02 1a5uE1 ARG 3278 HA 0.02 0.15 0.91 -0.75 4.34 4.66 1a5uE1 ARG 3278 HB2 0.01 0.12 -0.01 -0.04 1.90 1.98 1a5uE1 ARG 3278 HB3 -0.01 -0.21 0.18 -0.04 1.80 1.71 1a5uE1 ARG 3278 HG2 0.02 0.01 -0.20 -0.04 1.67 1.46 1a5uE1 ARG 3278 HG3 0.03 0.30 0.07 -0.04 1.67 2.03 1a5uE1 ARG 3278 HD2 0.01 -0.05 0.04 -0.04 3.22 3.18 1a5uE1 ARG 3278 HD3 0.01 0.17 0.16 -0.04 3.22 3.52 1a5uE1 PHE 3279 H 0.16 0.38 -0.51 -0.55 8.34 7.82 1a5uE1 PHE 3279 HA -0.03 0.06 0.34 -0.75 4.62 4.23 1a5uE1 PHE 3279 HB2 -0.04 0.14 0.23 -0.04 3.15 3.43 1a5uE1 PHE 3279 HB3 -0.03 -0.02 0.08 -0.04 3.06 3.05 1a5uE1 PHE 3279 HD2 -0.04 0.00 -0.10 -0.04 7.28 7.10 1a5uE1 PHE 3279 HE2 -0.05 0.02 -0.11 -0.04 7.38 7.20 1a5uE1 PHE 3279 HZ -0.05 0.11 -0.10 -0.04 7.32 7.24 1a5uE1 ASP 3280 H 0.04 0.16 -0.29 -0.55 8.40 7.77 1a5uE1 ASP 3280 HA -0.20 0.12 0.29 -0.75 4.63 4.09 1a5uE1 ASP 3280 HB2 -0.01 -0.04 0.05 -0.04 2.71 2.67 1a5uE1 ASP 3280 HB3 -0.04 0.04 -0.05 -0.04 2.70 2.61 1a5uE1 GLU 3281 H -0.09 0.19 -0.12 -0.55 8.60 8.03 1a5uE1 GLU 3281 HA -0.09 0.14 0.46 -0.75 4.29 4.05 1a5uE1 GLU 3281 HB2 -0.05 -0.04 0.11 -0.04 2.09 2.07 1a5uE1 GLU 3281 HB3 -0.04 0.04 0.12 -0.04 1.99 2.07 1a5uE1 GLU 3281 HG2 -0.06 0.26 0.16 -0.04 2.34 2.67 1a5uE1 GLU 3281 HG3 -0.09 -0.13 -0.06 -0.04 2.34 2.02 1a5uE1 ILE 3282 H -0.21 0.46 -0.30 -0.55 8.25 7.65 1a5uE1 ILE 3282 HA -0.17 -0.11 0.30 -0.75 4.18 3.45 1a5uE1 ILE 3282 HB -0.31 0.26 0.05 -0.04 1.89 1.85 1a5uE1 ILE 3282 HG12 -0.09 -0.26 -0.37 -0.04 1.49 0.73 1a5uE1 ILE 3282 HG13 -0.10 0.29 -0.15 -0.04 1.21 1.21 1a5uE1 ILE 3282 HG23 -0.11 -0.02 -0.23 -0.04 0.93 0.54 1a5uE1 ILE 3282 HD13 -0.00 0.05 -0.48 -0.04 0.88 0.40 1a5uE1 LEU 3283 H -0.59 0.60 -0.07 -0.55 8.37 7.77 1a5uE1 LEU 3283 HA -0.26 0.01 0.26 -0.75 4.35 3.60 1a5uE1 LEU 3283 HB2 -1.24 -0.02 -0.01 -0.04 1.64 0.33 1a5uE1 LEU 3283 HB3 -0.38 0.06 0.01 -0.04 1.64 1.30 1a5uE1 LEU 3283 HG 0.01 -0.06 -0.16 -0.04 1.64 1.39 1a5uE1 LEU 3283 HD13 -0.02 0.02 -0.18 -0.04 0.93 0.71 1a5uE1 LEU 3283 HD23 -0.06 0.02 -0.14 -0.04 0.89 0.67 1a5uE1 GLU 3284 H -0.20 0.41 -0.21 -0.55 8.60 8.06 1a5uE1 GLU 3284 HA -0.07 0.07 0.39 -0.75 4.29 3.93 1a5uE1 GLU 3284 HB2 -0.08 0.07 0.15 -0.04 2.09 2.19 1a5uE1 GLU 3284 HB3 -0.07 0.03 0.16 -0.04 1.99 2.07 1a5uE1 GLU 3284 HG2 -0.03 0.04 0.06 -0.04 2.34 2.37 1a5uE1 GLU 3284 HG3 -0.02 -0.10 0.01 -0.04 2.34 2.19 1a5uE1 ALA 3285 H -0.12 0.34 -0.32 -0.55 8.40 7.76 1a5uE1 ALA 3285 HA 0.01 0.04 0.42 -0.75 4.34 4.05 1a5uE1 ALA 3285 HB3 -0.20 -0.07 0.10 -0.04 1.41 1.20 1a5uE1 SER 3286 H -0.09 0.32 -0.13 -0.55 8.46 8.01 1a5uE1 SER 3286 HA -0.02 0.19 1.20 -0.75 4.49 5.11 1a5uE1 SER 3286 HB2 -0.03 -0.07 0.32 -0.04 3.95 4.13 1a5uE1 SER 3286 HB3 -0.03 -0.10 0.15 -0.04 3.93 3.92 1a5uE1 ASP 3287 H -0.00 0.56 0.38 -0.55 8.40 8.79 1a5uE1 ASP 3287 HA 0.01 0.23 0.74 -0.75 4.63 4.85 1a5uE1 ASP 3287 HB2 0.02 -0.13 0.00 -0.04 2.71 2.57 1a5uE1 ASP 3287 HB3 0.03 0.04 0.11 -0.04 2.70 2.84 1a5uE1 GLY 3288 H -0.02 0.15 0.11 -0.55 8.43 8.12 1a5uE1 GLY 3288 HA2 -0.04 0.23 0.28 -0.51 4.01 3.97 1a5uE1 GLY 3288 HA3 -0.06 0.03 0.31 -0.51 4.01 3.77 1a5uE1 ILE 3289 H -0.05 0.72 0.29 -0.55 8.25 8.65 1a5uE1 ILE 3289 HA -0.02 0.16 1.00 -0.75 4.18 4.57 1a5uE1 ILE 3289 HB 0.06 0.05 0.01 -0.04 1.89 1.97 1a5uE1 ILE 3289 HG12 0.01 -0.09 -1.29 -0.04 1.49 0.08 1a5uE1 ILE 3289 HG13 0.15 0.07 -0.22 -0.04 1.21 1.17 1a5uE1 ILE 3289 HG23 0.14 -0.02 -0.12 -0.04 0.93 0.88 1a5uE1 ILE 3289 HD13 0.04 -0.03 -0.12 -0.04 0.88 0.73 1a5uE1 MET 3290 H -0.06 0.62 0.29 -0.55 8.47 8.77 1a5uE1 MET 3290 HA -0.15 0.26 1.13 -0.75 4.52 5.01 1a5uE1 MET 3290 HB2 -0.35 0.07 -0.27 -0.04 2.15 1.55 1a5uE1 MET 3290 HB3 -0.17 -0.10 -0.14 -0.04 2.03 1.57 1a5uE1 MET 3290 HG2 -0.16 -0.00 -0.54 -0.04 2.63 1.89 1a5uE1 MET 3290 HG3 -0.26 0.06 -0.28 -0.04 2.56 2.04 1a5uE1 MET 3290 HE3 -0.48 0.02 -0.26 -0.04 2.10 1.34 1a5uE1 VAL 3291 H -0.11 0.99 0.27 -0.55 8.24 8.85 1a5uE1 VAL 3291 HA -0.09 0.14 0.88 -0.75 4.13 4.30 1a5uE1 VAL 3291 HB -0.08 -0.09 0.35 -0.04 2.12 2.25 1a5uE1 VAL 3291 HG13 -0.09 -0.02 -0.06 -0.04 0.97 0.75 1a5uE1 VAL 3291 HG23 -0.11 0.06 -0.03 -0.04 0.95 0.83 1a5uE1 ALA 3292 H -0.11 0.45 -0.00 -0.55 8.40 8.19 1a5uE1 ALA 3292 HA -0.09 0.00 0.38 -0.75 4.34 3.87 1a5uE1 ALA 3292 HB3 -0.16 0.03 -0.09 -0.04 1.41 1.15 1a5uE1 ARG 3293 H -0.07 0.67 0.20 -0.55 8.46 8.72 1a5uE1 ARG 3293 HA -0.06 -0.00 0.25 -0.75 4.34 3.77 1a5uE1 ARG 3293 HB2 -0.03 0.21 0.24 -0.04 1.90 2.28 1a5uE1 ARG 3293 HB3 -0.03 -0.04 0.06 -0.04 1.80 1.75 1a5uE1 ARG 3293 HG2 -0.05 -0.10 -0.05 -0.04 1.67 1.42 1a5uE1 ARG 3293 HG3 -0.06 0.26 0.13 -0.04 1.67 1.97 1a5uE1 ARG 3293 HD2 -0.02 -0.08 -0.03 -0.04 3.22 3.06 1a5uE1 ARG 3293 HD3 -0.03 -0.02 0.03 -0.04 3.22 3.16 1a5uE1 GLY 3294 H -0.03 0.05 -0.23 -0.55 8.43 7.67 1a5uE1 GLY 3294 HA2 -0.01 0.15 0.33 -0.51 4.01 3.97 1a5uE1 GLY 3294 HA3 -0.00 -0.04 0.29 -0.51 4.01 3.75 1a5uE1 ASP 3295 H -0.04 0.11 -0.05 -0.55 8.40 7.87 1a5uE1 ASP 3295 HA 0.04 0.02 0.42 -0.75 4.63 4.35 1a5uE1 ASP 3295 HB2 -0.14 0.02 0.13 -0.04 2.71 2.68 1a5uE1 ASP 3295 HB3 0.04 0.15 -0.01 -0.04 2.70 2.84 1a5uE1 LEU 3296 H -0.07 0.51 -0.13 -0.55 8.37 8.13 1a5uE1 LEU 3296 HA -0.04 0.10 0.23 -0.75 4.35 3.89 1a5uE1 LEU 3296 HB2 -0.09 0.08 -0.05 -0.04 1.64 1.54 1a5uE1 LEU 3296 HB3 -0.07 0.01 -0.13 -0.04 1.64 1.41 1a5uE1 LEU 3296 HG -0.10 0.02 -0.32 -0.04 1.64 1.20 1a5uE1 LEU 3296 HD13 -0.11 -0.04 -0.33 -0.04 0.93 0.41 1a5uE1 LEU 3296 HD23 -0.10 0.02 -0.21 -0.04 0.89 0.56 1a5uE1 GLY 3297 H -0.04 0.59 -0.35 -0.55 8.43 8.09 1a5uE1 GLY 3297 HA2 -0.04 -0.05 0.27 -0.51 4.01 3.68 1a5uE1 GLY 3297 HA3 -0.03 0.10 0.29 -0.51 4.01 3.85 1a5uE1 ILE 3298 H -0.04 0.22 -0.38 -0.55 8.25 7.50 1a5uE1 ILE 3298 HA -0.15 0.19 0.85 -0.75 4.18 4.31 1a5uE1 ILE 3298 HB -0.13 0.10 -0.29 -0.04 1.89 1.53 1a5uE1 ILE 3298 HG12 -0.27 -0.19 -0.15 -0.04 1.49 0.83 1a5uE1 ILE 3298 HG13 -0.32 0.02 -0.13 -0.04 1.21 0.75 1a5uE1 ILE 3298 HG23 -0.02 -0.02 -0.03 -0.04 0.93 0.82 1a5uE1 ILE 3298 HD13 -0.95 0.03 -0.02 -0.04 0.88 -0.11 1a5uE1 GLU 3299 H -0.02 0.45 -0.03 -0.55 8.60 8.46 1a5uE1 GLU 3299 HA 0.03 -0.07 0.54 -0.75 4.29 4.03 1a5uE1 GLU 3299 HB2 0.01 0.11 0.23 -0.04 2.09 2.41 1a5uE1 GLU 3299 HB3 0.06 -0.29 0.16 -0.04 1.99 1.88 1a5uE1 GLU 3299 HG2 0.08 -0.00 0.09 -0.04 2.34 2.46 1a5uE1 GLU 3299 HG3 0.20 0.14 0.11 -0.04 2.34 2.74 1a5uE1 ILE 3300 H -0.08 0.82 0.02 -0.55 8.25 8.47 1a5uE1 ILE 3300 HA 0.02 0.21 0.99 -0.75 4.18 4.64 1a5uE1 ILE 3300 HB -0.29 -0.01 0.07 -0.04 1.89 1.61 1a5uE1 ILE 3300 HG12 -0.13 0.25 -0.15 -0.04 1.49 1.42 1a5uE1 ILE 3300 HG13 -0.10 0.15 -0.65 -0.04 1.21 0.57 1a5uE1 ILE 3300 HG23 -0.72 -0.03 -0.18 -0.04 0.93 -0.04 1a5uE1 ILE 3300 HD13 -0.16 -0.05 -0.22 -0.04 0.88 0.40 1a5uE1 PRO 3301 HA -0.01 0.10 0.44 -0.51 4.44 4.46 1a5uE1 PRO 3301 HB2 0.01 -0.09 0.05 -0.04 2.28 2.21 1a5uE1 PRO 3301 HB3 0.01 0.07 0.10 -0.04 2.02 2.16 1a5uE1 PRO 3301 HG2 0.03 0.03 0.07 -0.04 2.03 2.12 1a5uE1 PRO 3301 HG3 0.05 0.10 0.06 -0.04 2.03 2.20 1a5uE1 PRO 3301 HD2 -0.03 0.05 0.15 -0.04 3.68 3.81 1a5uE1 PRO 3301 HD3 0.10 0.19 0.18 -0.04 3.65 4.08 1a5uE1 ALA 3302 H -0.01 0.21 0.24 -0.55 8.40 8.29 1a5uE1 ALA 3302 HA -0.01 0.10 0.51 -0.75 4.34 4.19 1a5uE1 ALA 3302 HB3 -0.01 0.05 0.16 -0.04 1.41 1.57 1a5uE1 GLU 3303 H 0.03 0.08 -0.27 -0.55 8.60 7.90 1a5uE1 GLU 3303 HA 0.11 0.13 0.52 -0.75 4.29 4.30 1a5uE1 GLU 3303 HB2 0.09 0.04 0.13 -0.04 2.09 2.30 1a5uE1 GLU 3303 HB3 0.04 0.01 0.05 -0.04 1.99 2.05 1a5uE1 GLU 3303 HG2 0.06 0.04 -0.26 -0.04 2.34 2.14 1a5uE1 GLU 3303 HG3 0.05 0.04 -0.03 -0.04 2.34 2.36 1a5uE1 LYS 3304 H 0.02 0.63 -0.40 -0.55 8.42 8.11 1a5uE1 LYS 3304 HA -0.11 0.19 0.87 -0.75 4.32 4.52 1a5uE1 LYS 3304 HB2 -0.08 0.10 -0.00 -0.04 1.87 1.84 1a5uE1 LYS 3304 HB3 -0.13 -0.04 0.08 -0.04 1.79 1.67 1a5uE1 LYS 3304 HG2 -0.01 0.06 -0.20 -0.04 1.46 1.27 1a5uE1 LYS 3304 HG3 -0.00 -0.07 -0.13 -0.04 1.46 1.22 1a5uE1 LYS 3304 HD2 -0.01 0.00 0.01 -0.04 1.69 1.66 1a5uE1 LYS 3304 HD3 -0.04 -0.00 -0.01 -0.04 1.68 1.59 1a5uE1 LYS 3304 HE2 0.01 -0.01 -0.06 -0.04 2.99 2.89 1a5uE1 LYS 3304 HE3 0.02 0.01 -0.01 -0.04 2.99 2.97 1a5uE1 VAL 3305 H 0.01 0.32 -0.12 -0.55 8.24 7.90 1a5uE1 VAL 3305 HA -0.09 0.01 0.18 -0.75 4.13 3.47 1a5uE1 VAL 3305 HB 0.04 0.13 0.09 -0.04 2.12 2.34 1a5uE1 VAL 3305 HG13 -0.02 -0.01 -0.16 -0.04 0.97 0.74 1a5uE1 VAL 3305 HG23 -0.04 0.03 -0.09 -0.04 0.95 0.81 1a5uE1 PHE 3306 H 0.30 0.19 -0.27 -0.55 8.34 8.00 1a5uE1 PHE 3306 HA -0.05 0.07 0.43 -0.75 4.62 4.31 1a5uE1 PHE 3306 HB2 -0.03 0.06 0.02 -0.04 3.15 3.16 1a5uE1 PHE 3306 HB3 -0.03 0.01 0.03 -0.04 3.06 3.04 1a5uE1 PHE 3306 HD2 -0.02 -0.02 -0.20 -0.04 7.28 7.00 1a5uE1 PHE 3306 HE2 -0.02 0.18 0.02 -0.04 7.38 7.53 1a5uE1 PHE 3306 HZ -0.01 0.00 -0.00 -0.04 7.32 7.27 1a5uE1 LEU 3307 H -1.06 0.27 -0.33 -0.55 8.37 6.70 1a5uE1 LEU 3307 HA -0.53 0.06 0.35 -0.75 4.35 3.47 1a5uE1 LEU 3307 HB2 -0.42 0.23 0.21 -0.04 1.64 1.61 1a5uE1 LEU 3307 HB3 -0.33 -0.02 0.02 -0.04 1.64 1.27 1a5uE1 LEU 3307 HG -1.70 -0.05 0.06 -0.04 1.64 -0.08 1a5uE1 LEU 3307 HD13 -0.21 -0.01 0.06 -0.04 0.93 0.72 1a5uE1 LEU 3307 HD23 -0.37 0.00 0.00 -0.04 0.89 0.49 1a5uE1 ALA 3308 H -0.26 0.37 -0.14 -0.55 8.40 7.82 1a5uE1 ALA 3308 HA -0.20 0.02 0.33 -0.75 4.34 3.73 1a5uE1 ALA 3308 HB3 -0.16 0.02 0.01 -0.04 1.41 1.25 1a5uE1 GLN 3309 H -0.13 0.67 -0.10 -0.55 8.47 8.36 1a5uE1 GLN 3309 HA -0.13 -0.04 0.37 -0.75 4.36 3.81 1a5uE1 GLN 3309 HB2 -0.06 -0.08 0.06 -0.04 2.15 2.03 1a5uE1 GLN 3309 HB3 -0.03 0.04 0.13 -0.04 2.02 2.12 1a5uE1 GLN 3309 HG2 -0.03 0.11 -0.40 -0.04 2.40 2.04 1a5uE1 GLN 3309 HG3 -0.06 -0.05 -0.04 -0.04 2.39 2.21 1a5uE1 GLN 3309 HE21 -0.00 -0.00 -0.07 -0.04 6.97 6.86 1a5uE1 GLN 3309 HE22 -0.01 0.08 -0.11 -0.04 7.69 7.61 1a5uE1 LYS 3310 H -0.10 0.64 -0.18 -0.55 8.42 8.22 1a5uE1 LYS 3310 HA -0.06 0.11 0.59 -0.75 4.32 4.20 1a5uE1 LYS 3310 HB2 -0.06 0.03 0.11 -0.04 1.87 1.92 1a5uE1 LYS 3310 HB3 -0.03 0.00 0.05 -0.04 1.79 1.77 1a5uE1 LYS 3310 HG2 0.02 0.02 -0.03 -0.04 1.46 1.43 1a5uE1 LYS 3310 HG3 0.04 0.05 0.03 -0.04 1.46 1.53 1a5uE1 LYS 3310 HD2 0.25 -0.06 -0.13 -0.04 1.69 1.71 1a5uE1 LYS 3310 HD3 0.10 0.01 -0.04 -0.04 1.68 1.70 1a5uE1 LYS 3310 HE2 0.16 -0.07 -0.06 -0.04 2.99 2.98 1a5uE1 LYS 3310 HE3 0.16 -0.04 -0.06 -0.04 2.99 3.01 1a5uE1 MET 3311 H -0.16 0.62 -0.03 -0.55 8.47 8.36 1a5uE1 MET 3311 HA -0.12 0.04 0.46 -0.75 4.52 4.14 1a5uE1 MET 3311 HB2 -0.14 -0.01 0.10 -0.04 2.15 2.06 1a5uE1 MET 3311 HB3 -0.20 0.03 0.19 -0.04 2.03 2.01 1a5uE1 MET 3311 HG2 -0.11 -0.00 0.03 -0.04 2.63 2.51 1a5uE1 MET 3311 HG3 -0.11 -0.05 -0.00 -0.04 2.56 2.36 1a5uE1 MET 3311 HE3 -0.18 -0.01 0.02 -0.04 2.10 1.89 1a5uE1 ILE 3312 H -0.29 0.65 -0.09 -0.55 8.25 7.96 1a5uE1 ILE 3312 HA -0.78 -0.01 0.25 -0.75 4.18 2.88 1a5uE1 ILE 3312 HB -0.29 0.12 0.11 -0.04 1.89 1.79 1a5uE1 ILE 3312 HG12 -1.30 -0.04 -0.02 -0.04 1.49 0.09 1a5uE1 ILE 3312 HG13 -0.59 0.00 0.06 -0.04 1.21 0.65 1a5uE1 ILE 3312 HG23 -0.24 -0.01 -0.25 -0.04 0.93 0.40 1a5uE1 ILE 3312 HD13 -0.22 -0.04 -0.13 -0.04 0.88 0.44 1a5uE1 ILE 3313 H -0.15 0.51 -0.15 -0.55 8.25 7.91 1a5uE1 ILE 3313 HA -0.07 -0.02 0.36 -0.75 4.18 3.70 1a5uE1 ILE 3313 HB -0.07 0.08 0.10 -0.04 1.89 1.95 1a5uE1 ILE 3313 HG12 -0.06 -0.06 -0.14 -0.04 1.49 1.19 1a5uE1 ILE 3313 HG13 -0.09 -0.09 -0.02 -0.04 1.21 0.97 1a5uE1 ILE 3313 HG23 -0.05 0.01 -0.48 -0.04 0.93 0.37 1a5uE1 ILE 3313 HD13 -0.05 -0.02 -0.09 -0.04 0.88 0.68 1a5uE1 GLY 3314 H -0.09 0.49 -0.28 -0.55 8.43 8.00 1a5uE1 GLY 3314 HA2 -0.05 0.13 0.49 -0.51 4.01 4.08 1a5uE1 GLY 3314 HA3 -0.06 0.03 0.36 -0.51 4.01 3.82 1a5uE1 ARG 3315 H -0.08 0.60 -0.06 -0.55 8.46 8.37 1a5uE1 ARG 3315 HA 0.03 -0.01 0.36 -0.75 4.34 3.96 1a5uE1 ARG 3315 HB2 -0.08 0.15 0.12 -0.04 1.90 2.05 1a5uE1 ARG 3315 HB3 0.36 -0.06 -0.03 -0.04 1.80 2.03 1a5uE1 ARG 3315 HG2 0.12 -0.06 -0.00 -0.04 1.67 1.69 1a5uE1 ARG 3315 HG3 0.02 -0.00 0.01 -0.04 1.67 1.66 1a5uE1 ARG 3315 HD2 -0.03 -0.01 0.01 -0.04 3.22 3.16 1a5uE1 ARG 3315 HD3 -0.09 0.01 -0.12 -0.04 3.22 2.98 1a5uE1 CYS 3316 H 0.02 0.53 -0.15 -0.55 8.50 8.35 1a5uE1 CYS 3316 HA 0.06 -0.02 0.43 -0.75 4.58 4.29 1a5uE1 CYS 3316 HB2 -0.01 0.01 0.06 -0.04 2.97 2.99 1a5uE1 CYS 3316 HB3 0.00 0.68 0.05 -0.04 2.97 3.66 1a5uE1 ASN 3317 H -0.02 0.42 -0.20 -0.55 8.53 8.17 1a5uE1 ASN 3317 HA -0.04 0.04 0.37 -0.75 4.76 4.37 1a5uE1 ASN 3317 HB2 -0.04 0.16 0.32 -0.04 2.88 3.29 1a5uE1 ASN 3317 HB3 -0.04 -0.04 0.03 -0.04 2.79 2.69 1a5uE1 ASN 3317 HD21 -0.03 0.23 0.05 -0.04 7.03 7.23 1a5uE1 ASN 3317 HD22 -0.03 -0.24 -0.03 -0.04 7.74 7.39 1a5uE1 ARG 3318 H -0.02 0.65 -0.05 -0.55 8.46 8.49 1a5uE1 ARG 3318 HA -0.03 0.03 0.42 -0.75 4.34 4.01 1a5uE1 ARG 3318 HB2 -0.02 -0.01 0.06 -0.04 1.90 1.89 1a5uE1 ARG 3318 HB3 -0.00 0.05 0.12 -0.04 1.80 1.92 1a5uE1 ARG 3318 HG2 -0.01 0.06 -0.11 -0.04 1.67 1.57 1a5uE1 ARG 3318 HG3 -0.01 -0.07 0.03 -0.04 1.67 1.58 1a5uE1 ARG 3318 HD2 0.01 0.02 0.00 -0.04 3.22 3.21 1a5uE1 ARG 3318 HD3 -0.00 -0.03 -0.05 -0.04 3.22 3.09 1a5uE1 ALA 3319 H -0.00 0.42 -0.27 -0.55 8.40 8.01 1a5uE1 ALA 3319 HA -0.01 -0.04 0.40 -0.75 4.34 3.93 1a5uE1 ALA 3319 HB3 0.00 -0.04 0.06 -0.04 1.41 1.39 1a5uE1 GLY 3320 H -0.03 0.57 -0.13 -0.55 8.43 8.30 1a5uE1 GLY 3320 HA2 -0.07 0.07 0.28 -0.51 4.01 3.78 1a5uE1 GLY 3320 HA3 -0.05 0.01 0.58 -0.51 4.01 4.04 1a5uE1 LYS 3321 H -0.01 0.53 0.07 -0.55 8.42 8.46 1a5uE1 LYS 3321 HA 0.02 0.24 0.95 -0.75 4.32 4.77 1a5uE1 LYS 3321 HB2 -0.00 -0.12 -0.05 -0.04 1.87 1.66 1a5uE1 LYS 3321 HB3 -0.02 -0.03 -0.22 -0.04 1.79 1.48 1a5uE1 LYS 3321 HG2 0.01 0.05 -0.08 -0.04 1.46 1.40 1a5uE1 LYS 3321 HG3 0.00 0.03 -0.40 -0.04 1.46 1.06 1a5uE1 LYS 3321 HD2 -0.03 -0.14 -0.16 -0.04 1.69 1.32 1a5uE1 LYS 3321 HD3 -0.03 -0.00 -0.18 -0.04 1.68 1.43 1a5uE1 LYS 3321 HE2 0.00 -0.09 0.01 -0.04 2.99 2.87 1a5uE1 LYS 3321 HE3 -0.01 -0.12 -0.04 -0.04 2.99 2.78 1a5uE1 PRO 3322 HA -0.17 0.05 0.40 -0.51 4.44 4.20 1a5uE1 PRO 3322 HB2 -0.25 -0.19 -0.04 -0.04 2.28 1.76 1a5uE1 PRO 3322 HB3 -0.48 0.45 0.11 -0.04 2.02 2.06 1a5uE1 PRO 3322 HG2 -0.35 0.01 0.07 -0.04 2.03 1.72 1a5uE1 PRO 3322 HG3 -1.37 0.02 -0.03 -0.04 2.03 0.61 1a5uE1 PRO 3322 HD2 -0.06 0.36 0.31 -0.04 3.68 4.25 1a5uE1 PRO 3322 HD3 0.03 0.18 0.20 -0.04 3.65 4.02 1a5uE1 VAL 3323 H -0.11 0.23 0.30 -0.55 8.24 8.11 1a5uE1 VAL 3323 HA -0.08 0.16 0.98 -0.75 4.13 4.43 1a5uE1 VAL 3323 HB -0.03 0.13 -0.06 -0.04 2.12 2.12 1a5uE1 VAL 3323 HG13 -0.06 -0.01 0.06 -0.04 0.97 0.93 1a5uE1 VAL 3323 HG23 -0.06 -0.04 -0.18 -0.04 0.95 0.63 1a5uE1 ILE 3324 H -0.11 0.53 0.30 -0.55 8.25 8.43 1a5uE1 ILE 3324 HA -0.10 0.36 1.12 -0.75 4.18 4.80 1a5uE1 ILE 3324 HB -0.23 -0.14 0.06 -0.04 1.89 1.54 1a5uE1 ILE 3324 HG12 -0.14 0.10 -0.23 -0.04 1.49 1.17 1a5uE1 ILE 3324 HG13 -0.17 0.03 -0.39 -0.04 1.21 0.63 1a5uE1 ILE 3324 HG23 -0.18 -0.03 -0.46 -0.04 0.93 0.22 1a5uE1 ILE 3324 HD13 -0.39 -0.03 -0.28 -0.04 0.88 0.15 1a5uE1 CYS 3325 H -0.07 0.74 0.32 -0.55 8.50 8.94 1a5uE1 CYS 3325 HA -0.08 0.09 1.05 -0.75 4.58 4.90 1a5uE1 CYS 3325 HB2 -0.05 0.07 0.06 -0.04 2.97 3.01 1a5uE1 CYS 3325 HB3 -0.04 0.06 0.17 -0.04 2.97 3.11 1a5uE1 ALA 3326 H -0.07 0.46 0.34 -0.55 8.40 8.58 1a5uE1 ALA 3326 HA -0.05 0.15 1.02 -0.75 4.34 4.72 1a5uE1 ALA 3326 HB3 -0.09 0.00 -0.28 -0.04 1.41 1.01 1a5uE1 THR 3327 H -0.02 0.15 0.06 -0.55 8.28 7.91 1a5uE1 THR 3327 HA -0.01 -0.18 0.45 -0.75 4.39 3.89 1a5uE1 THR 3327 HB -0.03 0.20 0.22 -0.04 4.32 4.67 1a5uE1 THR 3327 HG23 -0.00 -0.02 -0.05 -0.04 1.22 1.11 1a5uE1 GLN 3328 H 0.00 0.00 0.16 -0.55 8.47 8.09 1a5uE1 GLN 3328 HA 0.01 -0.08 0.34 -0.75 4.36 3.88 1a5uE1 GLN 3328 HB2 -0.00 0.26 -0.11 -0.04 2.15 2.26 1a5uE1 GLN 3328 HB3 0.01 0.02 0.20 -0.04 2.02 2.20 1a5uE1 GLN 3328 HG2 0.01 -0.04 0.07 -0.04 2.40 2.40 1a5uE1 GLN 3328 HG3 0.01 -0.13 -0.09 -0.04 2.39 2.13 1a5uE1 GLN 3328 HE21 0.01 0.17 -0.00 -0.04 6.97 7.11 1a5uE1 GLN 3328 HE22 0.02 -0.11 -0.01 -0.04 7.69 7.55 1a5uE1 MET 3329 H -0.00 0.03 -0.26 -0.55 8.47 7.69 1a5uE1 MET 3329 HA -0.00 0.19 0.26 -0.75 4.52 4.21 1a5uE1 MET 3329 HB2 0.00 0.00 -0.00 -0.04 2.15 2.11 1a5uE1 MET 3329 HB3 -0.00 0.12 -0.05 -0.04 2.03 2.06 1a5uE1 MET 3329 HG2 -0.01 0.10 -0.23 -0.04 2.63 2.44 1a5uE1 MET 3329 HG3 -0.01 -0.20 -0.15 -0.04 2.56 2.15 1a5uE1 MET 3329 HE3 -0.01 0.01 -0.14 -0.04 2.10 1.92 1a5uE1 LEU 3330 H 0.01 -0.04 -0.25 -0.55 8.37 7.54 1a5uE1 LEU 3330 HA 0.00 0.22 0.77 -0.75 4.35 4.59 1a5uE1 LEU 3330 HB2 0.01 -0.02 -0.05 -0.04 1.64 1.54 1a5uE1 LEU 3330 HB3 0.01 -0.04 0.15 -0.04 1.64 1.72 1a5uE1 LEU 3330 HG 0.00 0.01 -0.01 -0.04 1.64 1.60 1a5uE1 LEU 3330 HD13 0.00 -0.01 -0.21 -0.04 0.93 0.67 1a5uE1 LEU 3330 HD23 0.01 0.02 -0.09 -0.04 0.89 0.79 1a5uE1 GLU 3331 H 0.01 0.45 -0.44 -0.55 8.60 8.08 1a5uE1 GLU 3331 HA 0.02 -0.07 0.30 -0.75 4.29 3.78 1a5uE1 GLU 3331 HB2 0.01 0.06 0.12 -0.04 2.09 2.24 1a5uE1 GLU 3331 HB3 0.01 0.06 0.06 -0.04 1.99 2.08 1a5uE1 GLU 3331 HG2 0.02 0.10 0.02 -0.04 2.34 2.44 1a5uE1 GLU 3331 HG3 0.02 0.05 -0.10 -0.04 2.34 2.28 1a5uE1 SER 3332 H 0.01 0.08 -0.27 -0.55 8.46 7.74 1a5uE1 SER 3332 HA 0.02 0.08 0.38 -0.75 4.49 4.22 1a5uE1 SER 3332 HB2 0.01 0.09 0.07 -0.04 3.95 4.08 1a5uE1 SER 3332 HB3 0.01 -0.05 0.09 -0.04 3.93 3.93 1a5uE1 MET 3333 H 0.02 0.44 -0.28 -0.55 8.47 8.09 1a5uE1 MET 3333 HA 0.02 0.47 0.56 -0.75 4.52 4.81 1a5uE1 MET 3333 HB2 0.03 -0.01 0.01 -0.04 2.15 2.13 1a5uE1 MET 3333 HB3 0.04 0.08 0.03 -0.04 2.03 2.13 1a5uE1 MET 3333 HG2 -0.05 0.07 -0.52 -0.04 2.63 2.09 1a5uE1 MET 3333 HG3 -0.01 -0.21 -0.14 -0.04 2.56 2.16 1a5uE1 MET 3333 HE3 -0.03 0.04 -0.27 -0.04 2.10 1.79 1a5uE1 ILE 3334 H 0.05 0.30 -0.54 -0.55 8.25 7.51 1a5uE1 ILE 3334 HA 0.06 -0.01 0.46 -0.75 4.18 3.93 1a5uE1 ILE 3334 HB 0.03 0.10 0.13 -0.04 1.89 2.11 1a5uE1 ILE 3334 HG12 0.02 -0.03 -0.41 -0.04 1.49 1.03 1a5uE1 ILE 3334 HG13 0.03 -0.04 -0.12 -0.04 1.21 1.04 1a5uE1 ILE 3334 HG23 0.00 0.01 -0.14 -0.04 0.93 0.75 1a5uE1 ILE 3334 HD13 0.02 0.01 0.02 -0.04 0.88 0.89 1a5uE1 LYS 3335 H 0.07 0.18 -0.05 -0.55 8.42 8.07 1a5uE1 LYS 3335 HA 0.10 0.19 0.92 -0.75 4.32 4.78 1a5uE1 LYS 3335 HB2 0.04 -0.02 0.07 -0.04 1.87 1.92 1a5uE1 LYS 3335 HB3 0.04 0.02 0.07 -0.04 1.79 1.88 1a5uE1 LYS 3335 HG2 -0.01 0.03 -0.29 -0.04 1.46 1.15 1a5uE1 LYS 3335 HG3 -0.02 -0.05 -0.08 -0.04 1.46 1.28 1a5uE1 LYS 3335 HD2 -0.08 -0.03 -0.02 -0.04 1.69 1.52 1a5uE1 LYS 3335 HD3 -0.02 0.02 0.02 -0.04 1.68 1.66 1a5uE1 LYS 3335 HE2 -0.06 0.05 -0.00 -0.04 2.99 2.94 1a5uE1 LYS 3335 HE3 -0.11 -0.02 -0.04 -0.04 2.99 2.79 1a5uE1 LYS 3336 H 0.08 0.53 0.25 -0.55 8.42 8.73 1a5uE1 LYS 3336 HA 0.02 0.28 1.06 -0.75 4.32 4.93 1a5uE1 LYS 3336 HB2 -0.01 -0.01 0.00 -0.04 1.87 1.82 1a5uE1 LYS 3336 HB3 -0.08 -0.04 -0.03 -0.04 1.79 1.60 1a5uE1 LYS 3336 HG2 -0.02 -0.02 0.00 -0.04 1.46 1.39 1a5uE1 LYS 3336 HG3 0.00 0.08 0.05 -0.04 1.46 1.55 1a5uE1 LYS 3336 HD2 0.03 0.05 -0.11 -0.04 1.69 1.61 1a5uE1 LYS 3336 HD3 0.03 -0.06 -0.10 -0.04 1.68 1.51 1a5uE1 LYS 3336 HE2 0.00 0.01 -0.02 -0.04 2.99 2.95 1a5uE1 LYS 3336 HE3 0.02 0.01 -0.02 -0.04 2.99 2.96 1a5uE1 PRO 3337 HA -1.13 0.12 0.41 -0.51 4.44 3.33 1a5uE1 PRO 3337 HB2 -0.29 0.04 -0.02 -0.04 2.28 1.96 1a5uE1 PRO 3337 HB3 -0.73 0.04 0.07 -0.04 2.02 1.36 1a5uE1 PRO 3337 HG2 -0.17 0.02 0.03 -0.04 2.03 1.87 1a5uE1 PRO 3337 HG3 -0.17 0.05 0.06 -0.04 2.03 1.93 1a5uE1 PRO 3337 HD2 -0.15 0.06 0.20 -0.04 3.68 3.75 1a5uE1 PRO 3337 HD3 -0.17 0.22 0.20 -0.04 3.65 3.86 1a5uE1 ARG 3338 H -0.17 0.10 -0.28 -0.55 8.46 7.56 1a5uE1 ARG 3338 HA -0.08 0.24 0.79 -0.75 4.34 4.53 1a5uE1 ARG 3338 HB2 -0.05 0.04 -0.07 -0.04 1.90 1.78 1a5uE1 ARG 3338 HB3 -0.06 0.07 0.03 -0.04 1.80 1.81 1a5uE1 ARG 3338 HG2 -0.12 -0.10 -0.30 -0.04 1.67 1.11 1a5uE1 ARG 3338 HG3 -0.07 -0.04 -0.03 -0.04 1.67 1.49 1a5uE1 ARG 3338 HD2 -0.05 -0.03 -0.05 -0.04 3.22 3.06 1a5uE1 ARG 3338 HD3 -0.04 0.01 -0.04 -0.04 3.22 3.11 1a5uE1 PRO 3339 HA -0.02 -0.04 0.46 -0.51 4.44 4.33 1a5uE1 PRO 3339 HB2 -0.01 0.10 -0.06 -0.04 2.28 2.27 1a5uE1 PRO 3339 HB3 -0.01 -0.07 0.07 -0.04 2.02 1.97 1a5uE1 PRO 3339 HG2 -0.01 0.07 0.03 -0.04 2.03 2.08 1a5uE1 PRO 3339 HG3 -0.01 0.07 0.02 -0.04 2.03 2.07 1a5uE1 PRO 3339 HD2 -0.03 0.14 0.19 -0.04 3.68 3.94 1a5uE1 PRO 3339 HD3 -0.04 0.21 0.08 -0.04 3.65 3.86 1a5uE1 THR 3340 H -0.01 -0.05 0.13 -0.55 8.28 7.80 1a5uE1 THR 3340 HA -0.01 0.24 0.48 -0.75 4.39 4.34 1a5uE1 THR 3340 HB -0.01 -0.05 0.21 -0.04 4.32 4.44 1a5uE1 THR 3340 HG23 -0.00 0.03 0.07 -0.04 1.22 1.28 1a5uE1 ARG 3341 H -0.01 0.15 0.17 -0.55 8.46 8.22 1a5uE1 ARG 3341 HA -0.01 0.21 0.52 -0.75 4.34 4.31 1a5uE1 ARG 3341 HB2 -0.01 -0.06 0.15 -0.04 1.90 1.94 1a5uE1 ARG 3341 HB3 -0.01 0.08 0.05 -0.04 1.80 1.87 1a5uE1 ARG 3341 HG2 -0.01 -0.03 0.09 -0.04 1.67 1.67 1a5uE1 ARG 3341 HG3 -0.01 0.06 0.04 -0.04 1.67 1.72 1a5uE1 ARG 3341 HD2 -0.01 0.05 0.01 -0.04 3.22 3.22 1a5uE1 ARG 3341 HD3 -0.01 -0.02 -0.20 -0.04 3.22 2.94 1a5uE1 ALA 3342 H -0.01 0.07 0.03 -0.55 8.40 7.95 1a5uE1 ALA 3342 HA -0.02 0.12 0.46 -0.75 4.34 4.15 1a5uE1 ALA 3342 HB3 -0.01 0.02 0.08 -0.04 1.41 1.45 1a5uE1 GLU 3343 H -0.01 -0.04 -0.43 -0.55 8.60 7.57 1a5uE1 GLU 3343 HA -0.00 0.13 0.44 -0.75 4.29 4.10 1a5uE1 GLU 3343 HB2 -0.00 0.01 0.07 -0.04 2.09 2.13 1a5uE1 GLU 3343 HB3 -0.00 0.28 0.25 -0.04 1.99 2.48 1a5uE1 GLU 3343 HG2 -0.00 0.14 -0.06 -0.04 2.34 2.39 1a5uE1 GLU 3343 HG3 -0.00 -0.11 0.02 -0.04 2.34 2.21 1a5uE1 GLY 3344 H -0.01 0.36 -0.17 -0.55 8.43 8.06 1a5uE1 GLY 3344 HA2 -0.00 0.06 0.40 -0.51 4.01 3.95 1a5uE1 GLY 3344 HA3 -0.01 0.10 0.31 -0.51 4.01 3.91 1a5uE1 SER 3345 H -0.01 0.41 -0.21 -0.55 8.46 8.10 1a5uE1 SER 3345 HA -0.00 0.04 0.32 -0.75 4.49 4.09 1a5uE1 SER 3345 HB2 -0.01 0.00 0.08 -0.04 3.95 3.98 1a5uE1 SER 3345 HB3 -0.01 0.06 0.21 -0.04 3.93 4.14 1a5uE1 ASP 3346 H -0.01 0.72 -0.01 -0.55 8.40 8.56 1a5uE1 ASP 3346 HA -0.01 -0.06 0.33 -0.75 4.63 4.14 1a5uE1 ASP 3346 HB2 -0.01 -0.03 0.13 -0.04 2.71 2.76 1a5uE1 ASP 3346 HB3 -0.00 0.19 0.23 -0.04 2.70 3.07 1a5uE1 VAL 3347 H -0.00 0.60 -0.20 -0.55 8.24 8.08 1a5uE1 VAL 3347 HA -0.00 -0.06 0.33 -0.75 4.13 3.64 1a5uE1 VAL 3347 HB 0.00 0.15 0.11 -0.04 2.12 2.34 1a5uE1 VAL 3347 HG13 0.00 -0.01 -0.11 -0.04 0.97 0.81 1a5uE1 VAL 3347 HG23 0.00 0.07 -0.01 -0.04 0.95 0.96 1a5uE1 ALA 3348 H 0.00 0.51 -0.02 -0.55 8.40 8.34 1a5uE1 ALA 3348 HA 0.01 0.08 0.57 -0.75 4.34 4.25 1a5uE1 ALA 3348 HB3 0.01 0.01 0.06 -0.04 1.41 1.45 1a5uE1 ASN 3349 H 0.00 0.71 -0.04 -0.55 8.53 8.65 1a5uE1 ASN 3349 HA 0.02 0.06 0.44 -0.75 4.76 4.52 1a5uE1 ASN 3349 HB2 0.00 0.06 0.07 -0.04 2.88 2.97 1a5uE1 ASN 3349 HB3 0.02 -0.05 -0.01 -0.04 2.79 2.71 1a5uE1 ASN 3349 HD21 0.00 -0.03 -0.05 -0.04 7.03 6.91 1a5uE1 ASN 3349 HD22 -0.00 -0.06 -0.15 -0.04 7.74 7.49 1a5uE1 ALA 3350 H -0.00 0.50 -0.23 -0.55 8.40 8.12 1a5uE1 ALA 3350 HA -0.01 -0.03 0.33 -0.75 4.34 3.87 1a5uE1 ALA 3350 HB3 -0.01 0.02 0.07 -0.04 1.41 1.45 1a5uE1 VAL 3351 H -0.00 0.32 -0.25 -0.55 8.24 7.76 1a5uE1 VAL 3351 HA -0.00 0.08 0.31 -0.75 4.13 3.77 1a5uE1 VAL 3351 HB 0.01 0.01 0.12 -0.04 2.12 2.22 1a5uE1 VAL 3351 HG13 0.02 0.04 -0.23 -0.04 0.97 0.76 1a5uE1 VAL 3351 HG23 0.00 0.03 0.02 -0.04 0.95 0.96 1a5uE1 LEU 3352 H 0.01 0.67 -0.16 -0.55 8.37 8.34 1a5uE1 LEU 3352 HA 0.00 0.07 0.26 -0.75 4.35 3.93 1a5uE1 LEU 3352 HB2 0.03 -0.02 0.14 -0.04 1.64 1.74 1a5uE1 LEU 3352 HB3 0.03 -0.08 -0.03 -0.04 1.64 1.52 1a5uE1 LEU 3352 HG 0.03 0.19 0.00 -0.04 1.64 1.82 1a5uE1 LEU 3352 HD13 0.06 -0.06 -0.11 -0.04 0.93 0.78 1a5uE1 LEU 3352 HD23 0.06 0.00 -0.12 -0.04 0.89 0.80 1a5uE1 ASP 3353 H -0.00 0.82 -0.12 -0.55 8.40 8.54 1a5uE1 ASP 3353 HA -0.02 -0.10 0.34 -0.75 4.63 4.10 1a5uE1 ASP 3353 HB2 -0.02 0.17 0.24 -0.04 2.71 3.06 1a5uE1 ASP 3353 HB3 -0.03 -0.11 -0.05 -0.04 2.70 2.47 1a5uE1 GLY 3354 H -0.02 0.40 -0.35 -0.55 8.43 7.92 1a5uE1 GLY 3354 HA2 -0.02 0.10 0.21 -0.51 4.01 3.79 1a5uE1 GLY 3354 HA3 -0.03 0.17 0.99 -0.51 4.01 4.62 1a5uE1 ALA 3355 H -0.03 0.25 0.05 -0.55 8.40 8.13 1a5uE1 ALA 3355 HA -0.05 -0.05 0.43 -0.75 4.34 3.92 1a5uE1 ALA 3355 HB3 -0.04 -0.02 -0.03 -0.04 1.41 1.28 1a5uE1 ASP 3356 H -0.06 0.21 0.39 -0.55 8.40 8.40 1a5uE1 ASP 3356 HA -0.02 0.09 0.55 -0.75 4.63 4.50 1a5uE1 ASP 3356 HB2 -0.11 -0.01 0.32 -0.04 2.71 2.87 1a5uE1 ASP 3356 HB3 -0.11 0.18 0.03 -0.04 2.70 2.76 1a5uE1 CYS 3357 H -0.07 0.35 0.28 -0.55 8.50 8.52 1a5uE1 CYS 3357 HA -0.03 0.28 0.82 -0.75 4.58 4.90 1a5uE1 CYS 3357 HB2 -0.09 -0.13 -0.06 -0.04 2.97 2.65 1a5uE1 CYS 3357 HB3 -0.05 -0.05 -0.11 -0.04 2.97 2.72 1a5uE1 ILE 3358 H -0.02 0.77 0.33 -0.55 8.25 8.78 1a5uE1 ILE 3358 HA -0.04 0.14 0.98 -0.75 4.18 4.51 1a5uE1 ILE 3358 HB -0.01 -0.13 0.06 -0.04 1.89 1.77 1a5uE1 ILE 3358 HG12 -0.01 0.19 -0.05 -0.04 1.49 1.58 1a5uE1 ILE 3358 HG13 -0.00 -0.11 -0.08 -0.04 1.21 0.98 1a5uE1 ILE 3358 HG23 -0.02 0.02 -0.13 -0.04 0.93 0.75 1a5uE1 ILE 3358 HD13 0.01 0.00 -0.10 -0.04 0.88 0.75 1a5uE1 MET 3359 H -0.03 0.24 0.28 -0.55 8.47 8.42 1a5uE1 MET 3359 HA -0.00 0.36 1.20 -0.75 4.52 5.32 1a5uE1 MET 3359 HB2 -0.05 0.11 -0.40 -0.04 2.15 1.77 1a5uE1 MET 3359 HB3 -0.05 -0.10 -0.05 -0.04 2.03 1.79 1a5uE1 MET 3359 HG2 0.01 -0.18 -0.34 -0.04 2.63 2.08 1a5uE1 MET 3359 HG3 0.03 0.17 -0.15 -0.04 2.56 2.56 1a5uE1 MET 3359 HE3 -0.01 -0.07 -0.20 -0.04 2.10 1.77 1a5uE1 LEU 3360 H 0.02 0.93 0.39 -0.55 8.37 9.16 1a5uE1 LEU 3360 HA 0.01 -0.06 0.90 -0.75 4.35 4.44 1a5uE1 LEU 3360 HB2 0.02 0.15 0.16 -0.04 1.64 1.94 1a5uE1 LEU 3360 HB3 0.02 -0.15 -0.07 -0.04 1.64 1.40 1a5uE1 LEU 3360 HG 0.01 0.06 -0.41 -0.04 1.64 1.26 1a5uE1 LEU 3360 HD13 0.02 0.07 -0.31 -0.04 0.93 0.68 1a5uE1 LEU 3360 HD23 0.02 -0.02 -0.11 -0.04 0.89 0.75 1a5uE1 SER 3361 H 0.02 -0.01 0.10 -0.55 8.46 8.01 1a5uE1 SER 3361 HA 0.04 0.32 0.95 -0.75 4.49 5.04 1a5uE1 SER 3361 HB2 0.02 -0.15 0.24 -0.04 3.95 4.02 1a5uE1 SER 3361 HB3 0.03 0.11 0.16 -0.04 3.93 4.18 1a5uE1 GLY 3362 H 0.01 0.15 0.17 -0.55 8.43 8.22 1a5uE1 GLY 3362 HA2 -0.01 0.11 0.37 -0.51 4.01 3.98 1a5uE1 GLY 3362 HA3 0.00 0.14 0.33 -0.51 4.01 3.98 1a5uE1 GLU 3363 H 0.02 -0.11 -0.35 -0.55 8.60 7.61 1a5uE1 GLU 3363 HA 0.03 0.09 0.21 -0.75 4.29 3.87 1a5uE1 GLU 3363 HB2 0.03 -0.08 -0.10 -0.04 2.09 1.90 1a5uE1 GLU 3363 HB3 0.04 0.18 -0.14 -0.04 1.99 2.03 1a5uE1 GLU 3363 HG2 0.03 0.19 -0.20 -0.04 2.34 2.32 1a5uE1 GLU 3363 HG3 0.03 0.02 -0.16 -0.04 2.34 2.19 1a5uE1 THR 3364 H 0.02 0.30 -0.33 -0.55 8.28 7.72 1a5uE1 THR 3364 HA 0.02 0.26 1.08 -0.75 4.39 5.00 1a5uE1 THR 3364 HB 0.03 0.10 -0.07 -0.04 4.32 4.34 1a5uE1 THR 3364 HG23 0.03 -0.01 -0.14 -0.04 1.22 1.06 1a5uE1 ALA 3365 H 0.02 0.36 0.07 -0.55 8.40 8.30 1a5uE1 ALA 3365 HA 0.03 -0.04 0.56 -0.75 4.34 4.14 1a5uE1 ALA 3365 HB3 -0.00 -0.03 -0.08 -0.04 1.41 1.26 1a5uE1 LYS 3366 H -0.01 0.34 0.05 -0.55 8.42 8.25 1a5uE1 LYS 3366 HA -0.02 0.12 0.99 -0.75 4.32 4.66 1a5uE1 LYS 3366 HB2 -0.03 0.04 -0.17 -0.04 1.87 1.66 1a5uE1 LYS 3366 HB3 -0.04 0.04 0.05 -0.04 1.79 1.80 1a5uE1 LYS 3366 HG2 -0.07 0.04 -0.11 -0.04 1.46 1.28 1a5uE1 LYS 3366 HG3 -0.03 -0.15 0.08 -0.04 1.46 1.32 1a5uE1 LYS 3366 HD2 -0.04 -0.05 0.01 -0.04 1.69 1.57 1a5uE1 LYS 3366 HD3 -0.02 -0.12 0.08 -0.04 1.68 1.58 1a5uE1 LYS 3366 HE2 -0.03 0.06 -0.13 -0.04 2.99 2.86 1a5uE1 LYS 3366 HE3 -0.04 0.07 -0.05 -0.04 2.99 2.93 1a5uE1 GLY 3367 H -0.00 0.13 -0.05 -0.55 8.43 7.96 1a5uE1 GLY 3367 HA2 -0.02 0.02 0.56 -0.51 4.01 4.06 1a5uE1 GLY 3367 HA3 0.01 0.04 0.33 -0.51 4.01 3.88 1a5uE1 ASP 3368 H -0.05 0.90 0.38 -0.55 8.40 9.09 1a5uE1 ASP 3368 HA -0.21 0.09 0.62 -0.75 4.63 4.38 1a5uE1 ASP 3368 HB2 -0.24 0.15 0.15 -0.04 2.71 2.73 1a5uE1 ASP 3368 HB3 -0.53 -0.05 0.13 -0.04 2.70 2.20 1a5uE1 TYR 3369 H 0.01 0.03 -0.25 -0.55 8.29 7.52 1a5uE1 TYR 3369 HA 0.00 0.16 0.85 -0.75 4.56 4.82 1a5uE1 TYR 3369 HB2 0.00 0.50 0.03 -0.04 3.06 3.55 1a5uE1 TYR 3369 HB3 0.00 -0.16 0.14 -0.04 2.98 2.92 1a5uE1 TYR 3369 HD2 -0.00 -0.02 -0.39 -0.04 7.15 6.70 1a5uE1 TYR 3369 HE2 -0.00 0.12 -0.17 -0.04 6.85 6.77 1a5uE1 PRO 3370 HA 0.05 0.19 0.38 -0.51 4.44 4.55 1a5uE1 PRO 3370 HB2 0.02 0.03 -0.08 -0.04 2.28 2.21 1a5uE1 PRO 3370 HB3 0.02 0.03 0.13 -0.04 2.02 2.17 1a5uE1 PRO 3370 HG2 0.00 0.00 -0.02 -0.04 2.03 1.98 1a5uE1 PRO 3370 HG3 -0.01 0.16 -0.08 -0.04 2.03 2.05 1a5uE1 PRO 3370 HD2 -0.02 0.13 -0.16 -0.04 3.68 3.59 1a5uE1 PRO 3370 HD3 -0.05 0.29 -0.41 -0.04 3.65 3.45 1a5uE1 LEU 3371 H 0.05 0.16 -0.24 -0.55 8.37 7.80 1a5uE1 LEU 3371 HA 0.03 0.12 0.43 -0.75 4.35 4.18 1a5uE1 LEU 3371 HB2 0.05 -0.02 0.06 -0.04 1.64 1.69 1a5uE1 LEU 3371 HB3 0.04 0.08 -0.07 -0.04 1.64 1.65 1a5uE1 LEU 3371 HG 0.02 -0.02 -0.01 -0.04 1.64 1.60 1a5uE1 LEU 3371 HD13 0.03 0.01 -0.02 -0.04 0.93 0.91 1a5uE1 LEU 3371 HD23 0.02 0.03 -0.14 -0.04 0.89 0.75 1a5uE1 GLU 3372 H 0.10 0.14 -0.12 -0.55 8.60 8.18 1a5uE1 GLU 3372 HA 0.04 0.10 0.46 -0.75 4.29 4.14 1a5uE1 GLU 3372 HB2 0.10 0.10 0.08 -0.04 2.09 2.33 1a5uE1 GLU 3372 HB3 -0.00 0.08 0.05 -0.04 1.99 2.09 1a5uE1 GLU 3372 HG2 0.03 0.05 0.07 -0.04 2.34 2.45 1a5uE1 GLU 3372 HG3 0.04 0.02 0.05 -0.04 2.34 2.41 1a5uE1 ALA 3373 H 0.07 0.36 -0.43 -0.55 8.40 7.86 1a5uE1 ALA 3373 HA 0.03 0.02 0.49 -0.75 4.34 4.12 1a5uE1 ALA 3373 HB3 0.05 0.01 -0.04 -0.04 1.41 1.39 1a5uE1 VAL 3374 H 0.04 0.40 -0.19 -0.55 8.24 7.94 1a5uE1 VAL 3374 HA 0.03 -0.03 0.29 -0.75 4.13 3.66 1a5uE1 VAL 3374 HB 0.01 0.13 0.12 -0.04 2.12 2.35 1a5uE1 VAL 3374 HG13 -0.00 0.07 -0.33 -0.04 0.97 0.66 1a5uE1 VAL 3374 HG23 0.02 0.04 -0.01 -0.04 0.95 0.95 1a5uE1 ARG 3375 H 0.03 0.47 -0.10 -0.55 8.46 8.31 1a5uE1 ARG 3375 HA 0.05 0.19 0.46 -0.75 4.34 4.29 1a5uE1 ARG 3375 HB2 0.03 0.01 0.18 -0.04 1.90 2.08 1a5uE1 ARG 3375 HB3 0.04 -0.03 0.04 -0.04 1.80 1.81 1a5uE1 ARG 3375 HG2 0.00 0.06 0.09 -0.04 1.67 1.77 1a5uE1 ARG 3375 HG3 0.01 0.07 0.16 -0.04 1.67 1.87 1a5uE1 ARG 3375 HD2 0.03 -0.10 -0.24 -0.04 3.22 2.86 1a5uE1 ARG 3375 HD3 0.02 -0.04 -0.01 -0.04 3.22 3.15 1a5uE1 MET 3376 H 0.04 0.56 -0.25 -0.55 8.47 8.26 1a5uE1 MET 3376 HA 0.03 0.01 0.45 -0.75 4.52 4.26 1a5uE1 MET 3376 HB2 0.01 0.14 0.15 -0.04 2.15 2.41 1a5uE1 MET 3376 HB3 0.02 -0.01 0.10 -0.04 2.03 2.10 1a5uE1 MET 3376 HG2 -0.00 -0.09 0.01 -0.04 2.63 2.50 1a5uE1 MET 3376 HG3 0.01 -0.05 -0.08 -0.04 2.56 2.40 1a5uE1 MET 3376 HE3 0.01 0.00 0.13 -0.04 2.10 2.20 1a5uE1 GLN 3377 H 0.04 0.53 -0.20 -0.55 8.47 8.30 1a5uE1 GLN 3377 HA 0.02 -0.09 0.36 -0.75 4.36 3.89 1a5uE1 GLN 3377 HB2 0.04 0.16 0.09 -0.04 2.15 2.41 1a5uE1 GLN 3377 HB3 0.03 0.02 -0.10 -0.04 2.02 1.94 1a5uE1 GLN 3377 HG2 0.02 -0.07 -0.07 -0.04 2.40 2.23 1a5uE1 GLN 3377 HG3 0.02 0.08 -0.04 -0.04 2.39 2.41 1a5uE1 GLN 3377 HE21 0.00 0.02 -0.27 -0.04 6.97 6.68 1a5uE1 GLN 3377 HE22 0.01 -0.08 -0.15 -0.04 7.69 7.42 1a5uE1 HIS 3378 H 0.14 0.62 -0.18 -0.55 8.41 8.45 1a5uE1 HIS 3378 HA 0.02 0.04 0.41 -0.75 4.63 4.34 1a5uE1 HIS 3378 HB2 0.01 0.06 0.13 -0.04 3.26 3.43 1a5uE1 HIS 3378 HB3 0.02 0.07 0.23 -0.04 3.20 3.48 1a5uE1 HIS 3378 HD2 0.03 -0.07 -0.05 -0.04 6.97 6.83 1a5uE1 HIS 3378 HE1 0.09 0.04 0.03 -0.04 7.75 7.87 1a5uE1 LEU 3379 H 0.10 0.56 -0.15 -0.55 8.37 8.32 1a5uE1 LEU 3379 HA -0.07 0.06 0.31 -0.75 4.35 3.89 1a5uE1 LEU 3379 HB2 0.04 0.12 0.25 -0.04 1.64 2.02 1a5uE1 LEU 3379 HB3 0.01 -0.09 -0.01 -0.04 1.64 1.51 1a5uE1 LEU 3379 HG 0.02 -0.06 0.01 -0.04 1.64 1.57 1a5uE1 LEU 3379 HD13 0.09 0.01 0.01 -0.04 0.93 1.00 1a5uE1 LEU 3379 HD23 0.05 0.01 -0.04 -0.04 0.89 0.86 1a5uE1 ILE 3380 H 0.00 0.61 0.08 -0.55 8.25 8.39 1a5uE1 ILE 3380 HA -0.01 -0.02 0.47 -0.75 4.18 3.86 1a5uE1 ILE 3380 HB 0.00 0.04 0.10 -0.04 1.89 1.99 1a5uE1 ILE 3380 HG12 -0.00 -0.06 0.07 -0.04 1.49 1.45 1a5uE1 ILE 3380 HG13 0.00 0.20 0.15 -0.04 1.21 1.52 1a5uE1 ILE 3380 HG23 -0.00 -0.02 -0.13 -0.04 0.93 0.74 1a5uE1 ILE 3380 HD13 0.00 -0.02 -0.01 -0.04 0.88 0.82 1a5uE1 ALA 3381 H -0.01 0.58 -0.15 -0.55 8.40 8.27 1a5uE1 ALA 3381 HA -0.00 -0.07 0.36 -0.75 4.34 3.87 1a5uE1 ALA 3381 HB3 -0.01 0.02 0.09 -0.04 1.41 1.47 1a5uE1 ARG 3382 H -0.13 0.60 -0.09 -0.55 8.46 8.29 1a5uE1 ARG 3382 HA -0.03 0.05 0.77 -0.75 4.34 4.38 1a5uE1 ARG 3382 HB2 -0.04 0.03 0.15 -0.04 1.90 2.00 1a5uE1 ARG 3382 HB3 -0.12 -0.05 0.05 -0.04 1.80 1.64 1a5uE1 ARG 3382 HG2 -0.19 0.02 0.08 -0.04 1.67 1.54 1a5uE1 ARG 3382 HG3 -0.06 -0.05 -0.04 -0.04 1.67 1.47 1a5uE1 ARG 3382 HD2 -0.08 0.10 -0.30 -0.04 3.22 2.89 1a5uE1 ARG 3382 HD3 -0.52 -0.08 -0.06 -0.04 3.22 2.51 1a5uE1 GLU 3383 H -0.03 0.45 -0.16 -0.55 8.60 8.32 1a5uE1 GLU 3383 HA 0.00 0.05 0.51 -0.75 4.29 4.10 1a5uE1 GLU 3383 HB2 -0.00 0.14 0.25 -0.04 2.09 2.44 1a5uE1 GLU 3383 HB3 0.00 -0.11 -0.07 -0.04 1.99 1.77 1a5uE1 GLU 3383 HG2 -0.01 0.12 0.05 -0.04 2.34 2.46 1a5uE1 GLU 3383 HG3 -0.00 -0.11 0.02 -0.04 2.34 2.21 1a5uE1 ALA 3384 H 0.01 0.68 0.09 -0.55 8.40 8.63 1a5uE1 ALA 3384 HA 0.03 -0.01 0.53 -0.75 4.34 4.14 1a5uE1 ALA 3384 HB3 0.02 -0.01 0.06 -0.04 1.41 1.44 1a5uE1 GLU 3385 H 0.03 0.44 -0.33 -0.55 8.60 8.19 1a5uE1 GLU 3385 HA 0.07 0.06 0.40 -0.75 4.29 4.07 1a5uE1 GLU 3385 HB2 0.05 0.07 0.18 -0.04 2.09 2.35 1a5uE1 GLU 3385 HB3 0.11 0.05 0.04 -0.04 1.99 2.14 1a5uE1 GLU 3385 HG2 0.07 0.02 0.01 -0.04 2.34 2.39 1a5uE1 GLU 3385 HG3 0.04 -0.01 0.04 -0.04 2.34 2.37 1a5uE1 ALA 3386 H 0.07 0.29 -0.29 -0.55 8.40 7.92 1a5uE1 ALA 3386 HA 0.16 0.10 0.40 -0.75 4.34 4.24 1a5uE1 ALA 3386 HB3 0.05 -0.02 -0.00 -0.04 1.41 1.39 1a5uE1 ALA 3387 H 0.07 0.33 -0.20 -0.55 8.40 8.06 1a5uE1 ALA 3387 HA 0.10 -0.02 0.34 -0.75 4.34 4.00 1a5uE1 ALA 3387 HB3 0.06 -0.03 0.07 -0.04 1.41 1.46 1a5uE1 MET 3388 H 0.13 0.34 -0.83 -0.55 8.47 7.56 1a5uE1 MET 3388 HA 0.03 0.03 0.60 -0.75 4.52 4.42 1a5uE1 MET 3388 HB2 -0.57 0.07 0.00 -0.04 2.15 1.62 1a5uE1 MET 3388 HB3 -0.33 -0.13 0.01 -0.04 2.03 1.53 1a5uE1 MET 3388 HG2 -0.03 -0.10 -0.07 -0.04 2.63 2.39 1a5uE1 MET 3388 HG3 0.02 0.27 0.07 -0.04 2.56 2.88 1a5uE1 MET 3388 HE3 -0.05 0.00 -0.04 -0.04 2.10 1.96 1a5uE1 PHE 3389 H -0.09 0.17 0.03 -0.55 8.34 7.89 1a5uE1 PHE 3389 HA -0.43 0.22 0.76 -0.75 4.62 4.41 1a5uE1 PHE 3389 HB2 -0.65 0.07 -0.02 -0.04 3.15 2.51 1a5uE1 PHE 3389 HB3 -0.35 -0.06 0.18 -0.04 3.06 2.79 1a5uE1 PHE 3389 HD2 -0.17 -0.01 -0.03 -0.04 7.28 7.02 1a5uE1 PHE 3389 HE2 0.04 0.02 -0.31 -0.04 7.38 7.09 1a5uE1 PHE 3389 HZ 0.02 0.19 -0.45 -0.04 7.32 7.04 1a5uE1 HIS 3390 H 0.07 0.42 -0.20 -0.55 8.41 8.15 1a5uE1 HIS 3390 HA 0.05 0.12 0.34 -0.75 4.63 4.39 1a5uE1 HIS 3390 HB2 -0.20 -0.04 0.10 -0.04 3.26 3.08 1a5uE1 HIS 3390 HB3 -0.14 0.07 -0.01 -0.04 3.20 3.07 1a5uE1 HIS 3390 HD2 0.06 0.10 0.01 -0.04 6.97 7.09 1a5uE1 HIS 3390 HE1 0.11 0.11 -0.07 -0.04 7.75 7.85 1a5uE1 ARG 3391 H -0.01 0.20 -0.06 -0.55 8.46 8.04 1a5uE1 ARG 3391 HA -0.11 0.06 0.44 -0.75 4.34 3.97 1a5uE1 ARG 3391 HB2 -0.07 0.10 0.14 -0.04 1.90 2.02 1a5uE1 ARG 3391 HB3 -0.10 0.02 0.07 -0.04 1.80 1.75 1a5uE1 ARG 3391 HG2 -0.05 -0.06 0.04 -0.04 1.67 1.57 1a5uE1 ARG 3391 HG3 -0.03 0.04 0.02 -0.04 1.67 1.65 1a5uE1 ARG 3391 HD2 -0.17 -0.03 -0.48 -0.04 3.22 2.50 1a5uE1 ARG 3391 HD3 -0.04 -0.07 -0.08 -0.04 3.22 2.99 1a5uE1 LYS 3392 H -0.69 0.19 -0.18 -0.55 8.42 7.19 1a5uE1 LYS 3392 HA -0.25 0.03 0.59 -0.75 4.32 3.93 1a5uE1 LYS 3392 HB2 -0.78 0.03 0.06 -0.04 1.87 1.14 1a5uE1 LYS 3392 HB3 -1.36 0.07 0.10 -0.04 1.79 0.56 1a5uE1 LYS 3392 HG2 -0.32 0.06 -0.17 -0.04 1.46 0.99 1a5uE1 LYS 3392 HG3 -0.25 -0.05 0.06 -0.04 1.46 1.18 1a5uE1 LYS 3392 HD2 -0.14 -0.06 0.01 -0.04 1.69 1.46 1a5uE1 LYS 3392 HD3 -0.37 0.01 -0.02 -0.04 1.68 1.26 1a5uE1 LYS 3392 HE2 -0.32 0.02 -0.01 -0.04 2.99 2.63 1a5uE1 LYS 3392 HE3 -0.24 0.06 -0.04 -0.04 2.99 2.73 1a5uE1 LEU 3393 H -0.20 0.58 -0.07 -0.55 8.37 8.14 1a5uE1 LEU 3393 HA -0.09 -0.03 0.41 -0.75 4.35 3.89 1a5uE1 LEU 3393 HB2 -0.11 -0.06 0.02 -0.04 1.64 1.45 1a5uE1 LEU 3393 HB3 0.00 0.13 0.11 -0.04 1.64 1.84 1a5uE1 LEU 3393 HG 0.05 0.08 -0.23 -0.04 1.64 1.51 1a5uE1 LEU 3393 HD13 -0.05 -0.03 -0.00 -0.04 0.93 0.81 1a5uE1 LEU 3393 HD23 -0.03 0.02 -0.07 -0.04 0.89 0.77 1a5uE1 PHE 3394 H 0.22 0.85 0.04 -0.55 8.34 8.89 1a5uE1 PHE 3394 HA 0.15 0.14 0.47 -0.75 4.62 4.63 1a5uE1 PHE 3394 HB2 0.34 0.16 0.12 -0.04 3.15 3.73 1a5uE1 PHE 3394 HB3 0.17 0.01 0.15 -0.04 3.06 3.35 1a5uE1 PHE 3394 HD2 0.12 0.16 -0.09 -0.04 7.28 7.43 1a5uE1 PHE 3394 HE2 -0.07 -0.05 0.01 -0.04 7.38 7.23 1a5uE1 PHE 3394 HZ -0.12 -0.06 0.00 -0.04 7.32 7.10 1a5uE1 GLU 3395 H 0.12 0.38 -0.36 -0.55 8.60 8.20 1a5uE1 GLU 3395 HA 0.02 -0.01 0.39 -0.75 4.29 3.94 1a5uE1 GLU 3395 HB2 -0.03 0.05 0.20 -0.04 2.09 2.27 1a5uE1 GLU 3395 HB3 0.00 -0.10 0.07 -0.04 1.99 1.92 1a5uE1 GLU 3395 HG2 0.15 -0.09 0.04 -0.04 2.34 2.40 1a5uE1 GLU 3395 HG3 0.16 0.33 0.18 -0.04 2.34 2.97 1a5uE1 GLU 3396 H -0.06 0.72 -0.02 -0.55 8.60 8.69 1a5uE1 GLU 3396 HA -0.05 -0.07 0.40 -0.75 4.29 3.82 1a5uE1 GLU 3396 HB2 -0.07 0.12 0.11 -0.04 2.09 2.22 1a5uE1 GLU 3396 HB3 -0.06 -0.10 0.08 -0.04 1.99 1.87 1a5uE1 GLU 3396 HG2 -0.07 -0.13 0.07 -0.04 2.34 2.16 1a5uE1 GLU 3396 HG3 -0.12 0.54 0.13 -0.04 2.34 2.85 1a5uE1 LEU 3397 H -0.06 0.65 -0.26 -0.55 8.37 8.15 1a5uE1 LEU 3397 HA -0.03 0.01 0.50 -0.75 4.35 4.08 1a5uE1 LEU 3397 HB2 -0.03 0.08 0.19 -0.04 1.64 1.84 1a5uE1 LEU 3397 HB3 0.03 -0.01 -0.02 -0.04 1.64 1.60 1a5uE1 LEU 3397 HG -0.02 -0.00 0.02 -0.04 1.64 1.60 1a5uE1 LEU 3397 HD13 0.03 0.05 -0.08 -0.04 0.93 0.89 1a5uE1 LEU 3397 HD23 -0.06 -0.01 -0.07 -0.04 0.89 0.71 1a5uE1 ALA 3398 H -0.25 0.76 0.02 -0.55 8.40 8.39 1a5uE1 ALA 3398 HA -0.13 0.01 0.36 -0.75 4.34 3.82 1a5uE1 ALA 3398 HB3 -0.35 0.01 0.11 -0.04 1.41 1.14 1a5uE1 ARG 3399 H -0.07 0.42 -0.35 -0.55 8.46 7.91 1a5uE1 ARG 3399 HA -0.03 -0.01 0.46 -0.75 4.34 4.01 1a5uE1 ARG 3399 HB2 -0.03 0.06 0.11 -0.04 1.90 2.00 1a5uE1 ARG 3399 HB3 -0.03 0.17 0.17 -0.04 1.80 2.07 1a5uE1 ARG 3399 HG2 -0.01 -0.06 0.02 -0.04 1.67 1.59 1a5uE1 ARG 3399 HG3 -0.01 -0.06 0.00 -0.04 1.67 1.56 1a5uE1 ARG 3399 HD2 -0.01 0.08 -0.06 -0.04 3.22 3.19 1a5uE1 ARG 3399 HD3 0.02 -0.01 -0.41 -0.04 3.22 2.78 1a5uE1 SER 3400 H -0.01 0.51 -0.01 -0.55 8.46 8.40 1a5uE1 SER 3400 HA 0.03 -0.08 0.41 -0.75 4.49 4.09 1a5uE1 SER 3400 HB2 -0.00 -0.12 0.15 -0.04 3.95 3.94 1a5uE1 SER 3400 HB3 -0.01 0.06 0.23 -0.04 3.93 4.16 1a5uE1 SER 3401 H 0.03 0.35 -0.66 -0.55 8.46 7.63 1a5uE1 SER 3401 HA 0.07 0.13 0.94 -0.75 4.49 4.87 1a5uE1 SER 3401 HB2 0.11 -0.09 0.13 -0.04 3.95 4.05 1a5uE1 SER 3401 HB3 0.10 0.21 0.03 -0.04 3.93 4.23 1a5uE1 SER 3402 H 0.04 0.53 -0.16 -0.55 8.46 8.33 1a5uE1 SER 3402 HA -0.04 0.06 0.36 -0.75 4.49 4.11 1a5uE1 SER 3402 HB2 -0.15 -0.13 0.07 -0.04 3.95 3.71 1a5uE1 SER 3402 HB3 -0.06 0.03 0.21 -0.04 3.93 4.07 1a5uE1 HIS 3403 H 0.22 0.15 -0.52 -0.55 8.41 7.71 1a5uE1 HIS 3403 HA -0.01 0.06 0.53 -0.75 4.63 4.46 1a5uE1 HIS 3403 HB2 -0.00 0.06 0.03 -0.04 3.26 3.30 1a5uE1 HIS 3403 HB3 -0.01 -0.08 0.06 -0.04 3.20 3.14 1a5uE1 HIS 3403 HD2 -0.01 -0.05 0.01 -0.04 6.97 6.88 1a5uE1 HIS 3403 HE1 -0.01 0.01 -0.03 -0.04 7.75 7.68 1a5uE1 SER 3404 H 0.07 0.62 -0.02 -0.55 8.46 8.58 1a5uE1 SER 3404 HA 0.03 0.02 0.78 -0.75 4.49 4.56 1a5uE1 SER 3404 HB2 0.04 0.02 0.10 -0.04 3.95 4.07 1a5uE1 SER 3404 HB3 0.04 0.23 0.17 -0.04 3.93 4.34 1a5uE1 THR 3405 H -0.00 0.11 0.14 -0.55 8.28 7.98 1a5uE1 THR 3405 HA -0.02 0.27 0.77 -0.75 4.39 4.66 1a5uE1 THR 3405 HB -0.02 -0.04 0.15 -0.04 4.32 4.37 1a5uE1 THR 3405 HG23 -0.02 0.04 -0.19 -0.04 1.22 1.01 1a5uE1 ASP 3406 H -0.01 0.13 -0.16 -0.55 8.40 7.81 1a5uE1 ASP 3406 HA -0.07 0.02 0.51 -0.75 4.63 4.34 1a5uE1 ASP 3406 HB2 -0.02 0.08 0.13 -0.04 2.71 2.86 1a5uE1 ASP 3406 HB3 -0.02 0.07 0.10 -0.04 2.70 2.80 1a5uE1 LEU 3407 H -0.17 0.16 0.23 -0.55 8.37 8.05 1a5uE1 LEU 3407 HA -0.09 0.17 0.43 -0.75 4.35 4.11 1a5uE1 LEU 3407 HB2 -0.38 -0.04 0.18 -0.04 1.64 1.36 1a5uE1 LEU 3407 HB3 -0.55 0.04 -0.05 -0.04 1.64 1.03 1a5uE1 LEU 3407 HG 0.08 0.02 0.05 -0.04 1.64 1.75 1a5uE1 LEU 3407 HD13 -0.03 0.02 0.05 -0.04 0.93 0.93 1a5uE1 LEU 3407 HD23 0.02 -0.00 0.05 -0.04 0.89 0.92 1a5uE1 MET 3408 H -0.36 0.10 -0.05 -0.55 8.47 7.61 1a5uE1 MET 3408 HA -0.11 0.18 0.55 -0.75 4.52 4.39 1a5uE1 MET 3408 HB2 -0.27 -0.02 0.05 -0.04 2.15 1.87 1a5uE1 MET 3408 HB3 -0.12 0.02 0.03 -0.04 2.03 1.92 1a5uE1 MET 3408 HG2 0.03 0.01 -0.04 -0.04 2.63 2.59 1a5uE1 MET 3408 HG3 0.04 0.08 -0.17 -0.04 2.56 2.47 1a5uE1 MET 3408 HE3 0.10 0.02 -0.02 -0.04 2.10 2.15 1a5uE1 GLU 3409 H -0.06 -0.02 -0.42 -0.55 8.60 7.55 1a5uE1 GLU 3409 HA 0.13 0.15 0.38 -0.75 4.29 4.19 1a5uE1 GLU 3409 HB2 0.00 -0.01 0.05 -0.04 2.09 2.10 1a5uE1 GLU 3409 HB3 0.05 0.12 -0.06 -0.04 1.99 2.05 1a5uE1 GLU 3409 HG2 0.22 0.13 0.02 -0.04 2.34 2.68 1a5uE1 GLU 3409 HG3 0.06 -0.13 0.00 -0.04 2.34 2.22 1a5uE1 ALA 3410 H -0.04 0.43 -0.22 -0.55 8.40 8.02 1a5uE1 ALA 3410 HA -0.06 0.05 0.31 -0.75 4.34 3.89 1a5uE1 ALA 3410 HB3 -0.02 0.05 0.05 -0.04 1.41 1.45 1a5uE1 MET 3411 H 0.02 0.39 -0.34 -0.55 8.47 7.99 1a5uE1 MET 3411 HA 0.05 0.01 0.38 -0.75 4.52 4.20 1a5uE1 MET 3411 HB2 0.13 0.05 0.17 -0.04 2.15 2.46 1a5uE1 MET 3411 HB3 0.12 -0.03 -0.03 -0.04 2.03 2.05 1a5uE1 MET 3411 HG2 0.22 0.16 0.08 -0.04 2.63 3.06 1a5uE1 MET 3411 HG3 0.39 0.11 0.10 -0.04 2.56 3.12 1a5uE1 MET 3411 HE3 0.07 0.01 -0.43 -0.04 2.10 1.71 1a5uE1 ALA 3412 H 0.05 0.52 -0.20 -0.55 8.40 8.22 1a5uE1 ALA 3412 HA 0.07 -0.01 0.38 -0.75 4.34 4.03 1a5uE1 ALA 3412 HB3 0.19 0.04 -0.05 -0.04 1.41 1.55 1a5uE1 MET 3413 H -0.13 0.66 -0.01 -0.55 8.47 8.44 1a5uE1 MET 3413 HA 0.07 0.07 0.46 -0.75 4.52 4.37 1a5uE1 MET 3413 HB2 -0.13 0.03 0.10 -0.04 2.15 2.12 1a5uE1 MET 3413 HB3 0.01 -0.04 -0.01 -0.04 2.03 1.95 1a5uE1 MET 3413 HG2 -1.35 0.02 0.03 -0.04 2.63 1.28 1a5uE1 MET 3413 HG3 -0.79 0.20 0.07 -0.04 2.56 2.00 1a5uE1 MET 3413 HE3 -0.51 0.00 0.01 -0.04 2.10 1.56 1a5uE1 GLY 3414 H -0.02 0.51 -0.23 -0.55 8.43 8.14 1a5uE1 GLY 3414 HA2 -0.02 -0.01 0.38 -0.51 4.01 3.86 1a5uE1 GLY 3414 HA3 -0.01 0.09 0.27 -0.51 4.01 3.85 1a5uE1 SER 3415 H -0.01 0.38 -0.48 -0.55 8.46 7.80 1a5uE1 SER 3415 HA -0.04 0.01 0.48 -0.75 4.49 4.19 1a5uE1 SER 3415 HB2 0.00 0.11 0.03 -0.04 3.95 4.05 1a5uE1 SER 3415 HB3 -0.02 -0.11 -0.08 -0.04 3.93 3.69 1a5uE1 VAL 3416 H -0.06 0.69 -0.03 -0.55 8.24 8.30 1a5uE1 VAL 3416 HA -0.25 0.01 0.43 -0.75 4.13 3.57 1a5uE1 VAL 3416 HB -0.04 0.03 0.18 -0.04 2.12 2.25 1a5uE1 VAL 3416 HG13 -0.42 0.01 -0.28 -0.04 0.97 0.23 1a5uE1 VAL 3416 HG23 0.09 0.05 -0.02 -0.04 0.95 1.03 1a5uE1 GLU 3417 H -0.34 0.62 -0.06 -0.55 8.60 8.27 1a5uE1 GLU 3417 HA -0.43 0.02 0.35 -0.75 4.29 3.48 1a5uE1 GLU 3417 HB2 -0.31 0.12 0.13 -0.04 2.09 1.98 1a5uE1 GLU 3417 HB3 -0.14 0.06 0.14 -0.04 1.99 2.01 1a5uE1 GLU 3417 HG2 -0.05 -0.03 -0.02 -0.04 2.34 2.20 1a5uE1 GLU 3417 HG3 -0.07 -0.03 -0.13 -0.04 2.34 2.06 1a5uE1 ALA 3418 H -0.12 0.50 -0.26 -0.55 8.40 7.97 1a5uE1 ALA 3418 HA -0.05 -0.05 0.29 -0.75 4.34 3.77 1a5uE1 ALA 3418 HB3 -0.05 0.01 0.06 -0.04 1.41 1.39 1a5uE1 SER 3419 H -0.17 0.48 -0.53 -0.55 8.46 7.69 1a5uE1 SER 3419 HA -0.06 -0.08 0.39 -0.75 4.49 3.99 1a5uE1 SER 3419 HB2 -0.07 -0.09 0.04 -0.04 3.95 3.79 1a5uE1 SER 3419 HB3 -0.10 0.07 0.09 -0.04 3.93 3.94 1a5uE1 TYR 3420 H -0.13 0.57 -0.13 -0.55 8.29 8.05 1a5uE1 TYR 3420 HA -0.07 0.03 0.52 -0.75 4.56 4.29 1a5uE1 TYR 3420 HB2 -0.14 0.20 0.26 -0.04 3.06 3.34 1a5uE1 TYR 3420 HB3 -0.08 -0.06 -0.01 -0.04 2.98 2.79 1a5uE1 TYR 3420 HD2 -0.22 -0.05 -0.01 -0.04 7.15 6.83 1a5uE1 TYR 3420 HE2 -0.23 -0.02 -0.05 -0.04 6.85 6.51 1a5uE1 LYS 3421 H 0.06 0.44 0.01 -0.55 8.42 8.38 1a5uE1 LYS 3421 HA 0.02 0.02 0.40 -0.75 4.32 4.01 1a5uE1 LYS 3421 HB2 0.01 -0.01 0.08 -0.04 1.87 1.90 1a5uE1 LYS 3421 HB3 -0.01 0.07 0.12 -0.04 1.79 1.93 1a5uE1 LYS 3421 HG2 -0.01 -0.05 -0.05 -0.04 1.46 1.31 1a5uE1 LYS 3421 HG3 -0.00 0.03 -0.29 -0.04 1.46 1.15 1a5uE1 LYS 3421 HD2 0.01 0.03 0.05 -0.04 1.69 1.74 1a5uE1 LYS 3421 HD3 0.00 -0.02 -0.00 -0.04 1.68 1.62 1a5uE1 LYS 3421 HE2 -0.00 -0.04 -0.02 -0.04 2.99 2.89 1a5uE1 LYS 3421 HE3 0.00 0.01 -0.03 -0.04 2.99 2.93 1a5uE1 CYS 3422 H -0.00 0.43 -0.11 -0.55 8.50 8.26 1a5uE1 CYS 3422 HA -0.00 0.12 0.68 -0.75 4.58 4.62 1a5uE1 CYS 3422 HB2 -0.01 -0.03 0.09 -0.04 2.97 2.97 1a5uE1 CYS 3422 HB3 -0.01 -0.06 0.02 -0.04 2.97 2.88 1a5uE1 LEU 3423 H 0.02 0.28 -0.84 -0.55 8.37 7.28 1a5uE1 LEU 3423 HA 0.02 0.14 0.39 -0.75 4.35 4.15 1a5uE1 LEU 3423 HB2 0.01 -0.01 -0.04 -0.04 1.64 1.55 1a5uE1 LEU 3423 HB3 0.01 -0.04 0.17 -0.04 1.64 1.74 1a5uE1 LEU 3423 HG 0.01 0.18 -0.03 -0.04 1.64 1.76 1a5uE1 LEU 3423 HD13 0.01 -0.04 -0.03 -0.04 0.93 0.83 1a5uE1 LEU 3423 HD23 0.01 -0.02 0.07 -0.04 0.89 0.91 1a5uE1 ALA 3424 H -0.01 0.33 -0.04 -0.55 8.40 8.14 1a5uE1 ALA 3424 HA -0.03 0.10 0.50 -0.75 4.34 4.16 1a5uE1 ALA 3424 HB3 -0.04 -0.04 0.03 -0.04 1.41 1.32 1a5uE1 ALA 3425 H -0.04 0.62 0.43 -0.55 8.40 8.87 1a5uE1 ALA 3425 HA 0.03 0.09 0.55 -0.75 4.34 4.26 1a5uE1 ALA 3425 HB3 0.08 0.01 0.15 -0.04 1.41 1.61 1a5uE1 ALA 3426 H -0.02 0.11 -0.09 -0.55 8.40 7.86 1a5uE1 ALA 3426 HA -0.01 0.03 0.32 -0.75 4.34 3.93 1a5uE1 ALA 3426 HB3 0.15 0.11 -0.04 -0.04 1.41 1.59 1a5uE1 LEU 3427 H 0.02 0.63 0.16 -0.55 8.37 8.63 1a5uE1 LEU 3427 HA -0.00 0.10 1.03 -0.75 4.35 4.73 1a5uE1 LEU 3427 HB2 0.04 0.02 -0.01 -0.04 1.64 1.65 1a5uE1 LEU 3427 HB3 0.02 -0.04 -0.06 -0.04 1.64 1.51 1a5uE1 LEU 3427 HG -0.02 -0.05 -0.16 -0.04 1.64 1.37 1a5uE1 LEU 3427 HD13 -0.01 0.01 -0.19 -0.04 0.93 0.69 1a5uE1 LEU 3427 HD23 -0.02 0.01 -0.21 -0.04 0.89 0.62 1a5uE1 ILE 3428 H 0.01 0.87 0.45 -0.55 8.25 9.04 1a5uE1 ILE 3428 HA 0.07 0.31 1.34 -0.75 4.18 5.14 1a5uE1 ILE 3428 HB 0.02 -0.12 0.14 -0.04 1.89 1.88 1a5uE1 ILE 3428 HG12 0.14 0.09 -0.15 -0.04 1.49 1.52 1a5uE1 ILE 3428 HG13 0.04 -0.00 -0.38 -0.04 1.21 0.83 1a5uE1 ILE 3428 HG23 0.05 0.02 -0.03 -0.04 0.93 0.94 1a5uE1 ILE 3428 HD13 0.03 -0.01 -0.16 -0.04 0.88 0.69 1a5uE1 VAL 3429 H 0.05 0.65 0.16 -0.55 8.24 8.55 1a5uE1 VAL 3429 HA 0.03 0.23 1.12 -0.75 4.13 4.76 1a5uE1 VAL 3429 HB 0.02 -0.05 -0.04 -0.04 2.12 2.01 1a5uE1 VAL 3429 HG13 0.02 -0.03 -0.36 -0.04 0.97 0.57 1a5uE1 VAL 3429 HG23 0.04 0.03 -0.28 -0.04 0.95 0.70 1a5uE1 LEU 3430 H 0.02 0.57 0.27 -0.55 8.37 8.69 1a5uE1 LEU 3430 HA 0.01 0.27 0.94 -0.75 4.35 4.81 1a5uE1 LEU 3430 HB2 -0.01 -0.01 0.29 -0.04 1.64 1.87 1a5uE1 LEU 3430 HB3 -0.00 -0.09 0.06 -0.04 1.64 1.57 1a5uE1 LEU 3430 HG -0.05 0.06 0.04 -0.04 1.64 1.65 1a5uE1 LEU 3430 HD13 -0.02 0.02 -0.23 -0.04 0.93 0.66 1a5uE1 LEU 3430 HD23 -0.16 -0.01 0.05 -0.04 0.89 0.74 1a5uE1 THR 3431 H 0.01 0.73 0.26 -0.55 8.28 8.73 1a5uE1 THR 3431 HA 0.03 0.08 0.80 -0.75 4.39 4.55 1a5uE1 THR 3431 HB -0.03 0.10 -0.29 -0.04 4.32 4.06 1a5uE1 THR 3431 HG23 -0.07 0.08 -0.19 -0.04 1.22 0.99 1a5uE1 GLU 3432 H 0.03 0.01 0.18 -0.55 8.60 8.28 1a5uE1 GLU 3432 HA 0.04 0.18 1.09 -0.75 4.29 4.84 1a5uE1 GLU 3432 HB2 0.06 -0.02 0.15 -0.04 2.09 2.24 1a5uE1 GLU 3432 HB3 0.05 0.07 0.07 -0.04 1.99 2.14 1a5uE1 GLU 3432 HG2 0.10 0.02 -0.10 -0.04 2.34 2.32 1a5uE1 GLU 3432 HG3 0.08 0.07 0.02 -0.04 2.34 2.47 1a5uE1 SER 3433 H 0.02 0.01 0.20 -0.55 8.46 8.15 1a5uE1 SER 3433 HA 0.03 0.23 0.58 -0.75 4.49 4.57 1a5uE1 SER 3433 HB2 0.03 0.16 0.14 -0.04 3.95 4.24 1a5uE1 SER 3433 HB3 0.03 -0.00 0.15 -0.04 3.93 4.07 1a5uE1 GLY 3434 H -0.06 -0.11 -0.34 -0.55 8.43 7.37 1a5uE1 GLY 3434 HA2 -0.21 0.03 0.14 -0.51 4.01 3.46 1a5uE1 GLY 3434 HA3 -0.28 0.31 0.31 -0.51 4.01 3.84 1a5uE1 ARG 3435 H -0.14 -0.00 -0.61 -0.55 8.46 7.16 1a5uE1 ARG 3435 HA -0.20 0.22 0.33 -0.75 4.34 3.94 1a5uE1 ARG 3435 HB2 0.05 0.16 0.04 -0.04 1.90 2.11 1a5uE1 ARG 3435 HB3 -0.01 -0.11 0.03 -0.04 1.80 1.67 1a5uE1 ARG 3435 HG2 0.03 -0.07 -0.11 -0.04 1.67 1.48 1a5uE1 ARG 3435 HG3 0.01 0.03 -0.85 -0.04 1.67 0.81 1a5uE1 ARG 3435 HD2 0.04 0.10 -0.03 -0.04 3.22 3.29 1a5uE1 ARG 3435 HD3 0.03 0.01 -0.02 -0.04 3.22 3.21 1a5uE1 SER 3436 H -0.07 -0.03 -0.23 -0.55 8.46 7.57 1a5uE1 SER 3436 HA 0.03 0.14 0.46 -0.75 4.49 4.37 1a5uE1 SER 3436 HB2 0.02 -0.01 -0.02 -0.04 3.95 3.90 1a5uE1 SER 3436 HB3 0.08 0.12 -0.01 -0.04 3.93 4.08 1a5uE1 ALA 3437 H -0.16 0.03 -0.37 -0.55 8.40 7.35 1a5uE1 ALA 3437 HA -0.00 0.11 0.38 -0.75 4.34 4.07 1a5uE1 ALA 3437 HB3 -0.12 0.07 -0.02 -0.04 1.41 1.29 1a5uE1 HIS 3438 H -0.40 0.38 -0.11 -0.55 8.41 7.74 1a5uE1 HIS 3438 HA -0.23 0.11 0.28 -0.75 4.63 4.04 1a5uE1 HIS 3438 HB2 -0.20 0.05 0.02 -0.04 3.26 3.10 1a5uE1 HIS 3438 HB3 -0.39 0.10 -0.00 -0.04 3.20 2.86 1a5uE1 HIS 3438 HD2 -0.88 0.03 -0.04 -0.04 6.97 6.03 1a5uE1 HIS 3438 HE1 -0.12 0.03 -0.10 -0.04 7.75 7.53 1a5uE1 GLN 3439 H 0.03 0.23 -0.57 -0.55 8.47 7.61 1a5uE1 GLN 3439 HA 0.06 0.13 0.43 -0.75 4.36 4.22 1a5uE1 GLN 3439 HB2 0.07 0.10 0.01 -0.04 2.15 2.29 1a5uE1 GLN 3439 HB3 0.13 -0.04 -0.10 -0.04 2.02 1.97 1a5uE1 GLN 3439 HG2 0.05 0.16 0.02 -0.04 2.40 2.59 1a5uE1 GLN 3439 HG3 0.03 -0.19 -0.09 -0.04 2.39 2.11 1a5uE1 GLN 3439 HE21 0.03 0.03 -0.02 -0.04 6.97 6.97 1a5uE1 GLN 3439 HE22 0.01 -0.16 -0.06 -0.04 7.69 7.43 1a5uE1 VAL 3440 H 0.07 0.32 -0.45 -0.55 8.24 7.64 1a5uE1 VAL 3440 HA 0.18 0.04 0.59 -0.75 4.13 4.18 1a5uE1 VAL 3440 HB 0.07 0.12 0.15 -0.04 2.12 2.43 1a5uE1 VAL 3440 HG13 0.08 0.00 -0.19 -0.04 0.97 0.82 1a5uE1 VAL 3440 HG23 0.07 0.01 -0.04 -0.04 0.95 0.95 1a5uE1 ALA 3441 H 0.09 0.46 -0.03 -0.55 8.40 8.37 1a5uE1 ALA 3441 HA 0.11 0.10 0.37 -0.75 4.34 4.16 1a5uE1 ALA 3441 HB3 0.14 0.04 -0.01 -0.04 1.41 1.55 1a5uE1 ARG 3442 H 0.03 0.23 -0.54 -0.55 8.46 7.62 1a5uE1 ARG 3442 HA -0.05 0.12 0.35 -0.75 4.34 4.01 1a5uE1 ARG 3442 HB2 -0.18 0.02 0.12 -0.04 1.90 1.82 1a5uE1 ARG 3442 HB3 -0.05 0.07 0.09 -0.04 1.80 1.86 1a5uE1 ARG 3442 HG2 -0.36 0.12 -0.02 -0.04 1.67 1.37 1a5uE1 ARG 3442 HG3 -0.99 0.00 -0.21 -0.04 1.67 0.43 1a5uE1 ARG 3442 HD2 -0.09 0.07 0.06 -0.04 3.22 3.22 1a5uE1 ARG 3442 HD3 -0.10 -0.16 0.03 -0.04 3.22 2.95 1a5uE1 TYR 3443 H 0.10 0.30 -0.62 -0.55 8.29 7.52 1a5uE1 TYR 3443 HA 0.07 0.13 0.66 -0.75 4.56 4.67 1a5uE1 TYR 3443 HB2 0.12 0.05 -0.01 -0.04 3.06 3.18 1a5uE1 TYR 3443 HB3 0.30 -0.10 0.03 -0.04 2.98 3.18 1a5uE1 TYR 3443 HD2 -0.06 0.12 0.01 -0.04 7.15 7.17 1a5uE1 TYR 3443 HE2 -0.08 -0.07 -0.12 -0.04 6.85 6.54 1a5uE1 ARG 3444 H 0.14 0.29 -0.31 -0.55 8.46 8.02 1a5uE1 ARG 3444 HA 0.17 0.12 0.32 -0.75 4.34 4.19 1a5uE1 ARG 3444 HB2 0.24 0.12 -0.09 -0.04 1.90 2.13 1a5uE1 ARG 3444 HB3 0.21 -0.06 0.07 -0.04 1.80 1.99 1a5uE1 ARG 3444 HG2 0.06 0.10 -0.41 -0.04 1.67 1.38 1a5uE1 ARG 3444 HG3 0.06 -0.10 -0.15 -0.04 1.67 1.44 1a5uE1 ARG 3444 HD2 0.09 -0.04 -0.06 -0.04 3.22 3.17 1a5uE1 ARG 3444 HD3 0.09 0.17 0.00 -0.04 3.22 3.44 1a5uE1 PRO 3445 HA -0.05 0.02 0.35 -0.51 4.44 4.25 1a5uE1 PRO 3445 HB2 0.01 0.04 -0.11 -0.04 2.28 2.17 1a5uE1 PRO 3445 HB3 -0.09 -0.08 0.02 -0.04 2.02 1.82 1a5uE1 PRO 3445 HG2 0.09 0.19 -0.11 -0.04 2.03 2.15 1a5uE1 PRO 3445 HG3 0.05 -0.08 -0.11 -0.04 2.03 1.85 1a5uE1 PRO 3445 HD2 0.13 0.15 0.15 -0.04 3.68 4.07 1a5uE1 PRO 3445 HD3 0.12 0.13 -0.06 -0.04 3.65 3.81 1a5uE1 ARG 3446 H 0.07 -0.02 0.12 -0.55 8.46 8.08 1a5uE1 ARG 3446 HA 0.01 0.28 0.88 -0.75 4.34 4.76 1a5uE1 ARG 3446 HB2 -0.96 0.06 0.03 -0.04 1.90 0.99 1a5uE1 ARG 3446 HB3 -0.21 -0.09 0.10 -0.04 1.80 1.55 1a5uE1 ARG 3446 HG2 -0.06 0.05 -0.30 -0.04 1.67 1.32 1a5uE1 ARG 3446 HG3 -0.10 -0.00 -0.02 -0.04 1.67 1.51 1a5uE1 ARG 3446 HD2 -0.05 -0.01 0.01 -0.04 3.22 3.13 1a5uE1 ARG 3446 HD3 -0.05 -0.02 0.01 -0.04 3.22 3.12 1a5uE1 ALA 3447 H -0.00 -0.16 0.03 -0.55 8.40 7.72 1a5uE1 ALA 3447 HA -0.05 0.15 0.36 -0.75 4.34 4.05 1a5uE1 ALA 3447 HB3 -0.02 0.04 -0.13 -0.04 1.41 1.26 1a5uE1 PRO 3448 HA 0.13 0.19 0.57 -0.51 4.44 4.82 1a5uE1 PRO 3448 HB2 -0.96 -0.02 -0.12 -0.04 2.28 1.14 1a5uE1 PRO 3448 HB3 -0.99 0.03 -0.01 -0.04 2.02 1.01 1a5uE1 PRO 3448 HG2 -0.74 0.03 0.15 -0.04 2.03 1.44 1a5uE1 PRO 3448 HG3 -0.91 -0.03 0.09 -0.04 2.03 1.13 1a5uE1 PRO 3448 HD2 -0.16 0.37 0.32 -0.04 3.68 4.18 1a5uE1 PRO 3448 HD3 -0.19 0.15 0.20 -0.04 3.65 3.77 1a5uE1 ILE 3449 H 0.32 0.67 0.32 -0.55 8.25 9.01 1a5uE1 ILE 3449 HA 0.09 0.10 0.87 -0.75 4.18 4.49 1a5uE1 ILE 3449 HB 0.18 0.06 0.20 -0.04 1.89 2.29 1a5uE1 ILE 3449 HG12 0.09 -0.08 -0.16 -0.04 1.49 1.30 1a5uE1 ILE 3449 HG13 0.14 0.23 0.02 -0.04 1.21 1.56 1a5uE1 ILE 3449 HG23 0.08 -0.06 -0.20 -0.04 0.93 0.70 1a5uE1 ILE 3449 HD13 0.10 -0.01 -0.22 -0.04 0.88 0.70 1a5uE1 ILE 3450 H 0.11 0.76 0.37 -0.55 8.25 8.94 1a5uE1 ILE 3450 HA 0.24 0.31 1.19 -0.75 4.18 5.16 1a5uE1 ILE 3450 HB 0.14 -0.04 0.19 -0.04 1.89 2.14 1a5uE1 ILE 3450 HG12 0.20 0.08 -0.08 -0.04 1.49 1.65 1a5uE1 ILE 3450 HG13 0.08 0.01 -0.34 -0.04 1.21 0.91 1a5uE1 ILE 3450 HG23 0.11 -0.00 -0.23 -0.04 0.93 0.77 1a5uE1 ILE 3450 HD13 0.26 -0.01 -0.10 -0.04 0.88 0.99 1a5uE1 ALA 3451 H 0.12 0.42 0.08 -0.55 8.40 8.47 1a5uE1 ALA 3451 HA 0.04 0.31 1.14 -0.75 4.34 5.07 1a5uE1 ALA 3451 HB3 0.01 -0.04 -0.06 -0.04 1.41 1.28 1a5uE1 VAL 3452 H 0.02 0.50 0.37 -0.55 8.24 8.58 1a5uE1 VAL 3452 HA 0.02 0.38 0.92 -0.75 4.13 4.69 1a5uE1 VAL 3452 HB 0.01 -0.06 0.15 -0.04 2.12 2.17 1a5uE1 VAL 3452 HG13 -0.01 -0.04 -0.13 -0.04 0.97 0.75 1a5uE1 VAL 3452 HG23 0.02 0.05 -0.11 -0.04 0.95 0.88 1a5uE1 THR 3453 H -0.00 0.69 0.41 -0.55 8.28 8.83 1a5uE1 THR 3453 HA 0.02 0.12 0.88 -0.75 4.39 4.65 1a5uE1 THR 3453 HB 0.00 -0.01 -0.16 -0.04 4.32 4.12 1a5uE1 THR 3453 HG23 -0.00 0.02 -0.10 -0.04 1.22 1.09 1a5uE1 ARG 3454 H 0.04 0.12 0.25 -0.55 8.46 8.33 1a5uE1 ARG 3454 HA 0.03 0.37 0.98 -0.75 4.34 4.97 1a5uE1 ARG 3454 HB2 0.06 -0.09 0.14 -0.04 1.90 1.97 1a5uE1 ARG 3454 HB3 0.09 0.02 0.16 -0.04 1.80 2.02 1a5uE1 ARG 3454 HG2 0.04 0.21 -0.03 -0.04 1.67 1.85 1a5uE1 ARG 3454 HG3 0.03 -0.08 -0.10 -0.04 1.67 1.48 1a5uE1 ARG 3454 HD2 0.05 -0.11 -0.02 -0.04 3.22 3.09 1a5uE1 ARG 3454 HD3 0.05 0.01 -0.02 -0.04 3.22 3.22 1a5uE1 ASN 3455 H 0.06 0.01 0.01 -0.55 8.53 8.06 1a5uE1 ASN 3455 HA 0.20 0.12 0.80 -0.75 4.76 5.13 1a5uE1 ASN 3455 HB2 0.08 0.00 0.14 -0.04 2.88 3.06 1a5uE1 ASN 3455 HB3 0.06 0.16 0.27 -0.04 2.79 3.25 1a5uE1 ASN 3455 HD21 0.06 0.05 0.04 -0.04 7.03 7.14 1a5uE1 ASN 3455 HD22 0.06 0.03 0.03 -0.04 7.74 7.82 1a5uE1 HIS 3456 H 0.48 0.27 0.21 -0.55 8.41 8.83 1a5uE1 HIS 3456 HA 0.08 0.14 0.30 -0.75 4.63 4.39 1a5uE1 HIS 3456 HB2 0.05 -0.02 0.10 -0.04 3.26 3.35 1a5uE1 HIS 3456 HB3 0.08 0.07 0.07 -0.04 3.20 3.37 1a5uE1 HIS 3456 HD2 0.06 0.02 -0.00 -0.04 6.97 7.00 1a5uE1 HIS 3456 HE1 0.02 0.07 0.08 -0.04 7.75 7.88 1a5uE1 GLN 3457 H 0.14 0.01 -0.23 -0.55 8.47 7.85 1a5uE1 GLN 3457 HA 0.11 0.22 0.70 -0.75 4.36 4.64 1a5uE1 GLN 3457 HB2 0.08 0.08 0.04 -0.04 2.15 2.30 1a5uE1 GLN 3457 HB3 0.08 -0.07 0.09 -0.04 2.02 2.07 1a5uE1 GLN 3457 HG2 0.08 0.01 -0.26 -0.04 2.40 2.19 1a5uE1 GLN 3457 HG3 0.07 0.02 0.04 -0.04 2.39 2.48 1a5uE1 GLN 3457 HE21 0.03 -0.04 -0.11 -0.04 6.97 6.81 1a5uE1 GLN 3457 HE22 0.04 0.08 -0.03 -0.04 7.69 7.75 1a5uE1 THR 3458 H 0.08 0.02 -0.13 -0.55 8.28 7.70 1a5uE1 THR 3458 HA 0.09 0.12 0.35 -0.75 4.39 4.20 1a5uE1 THR 3458 HB 0.05 0.02 0.13 -0.04 4.32 4.48 1a5uE1 THR 3458 HG23 -0.00 -0.01 -0.41 -0.04 1.22 0.75 1a5uE1 ALA 3459 H 0.05 0.40 -0.36 -0.55 8.40 7.94 1a5uE1 ALA 3459 HA -0.00 0.05 0.35 -0.75 4.34 3.98 1a5uE1 ALA 3459 HB3 0.01 0.02 -0.10 -0.04 1.41 1.30 1a5uE1 ARG 3460 H 0.09 0.20 -0.37 -0.55 8.46 7.83 1a5uE1 ARG 3460 HA 0.16 0.12 0.39 -0.75 4.34 4.26 1a5uE1 ARG 3460 HB2 0.11 0.05 0.20 -0.04 1.90 2.21 1a5uE1 ARG 3460 HB3 0.12 -0.15 -0.04 -0.04 1.80 1.69 1a5uE1 ARG 3460 HG2 0.12 0.05 -0.13 -0.04 1.67 1.67 1a5uE1 ARG 3460 HG3 0.13 0.19 0.08 -0.04 1.67 2.03 1a5uE1 ARG 3460 HD2 0.09 -0.07 0.07 -0.04 3.22 3.27 1a5uE1 ARG 3460 HD3 0.10 0.06 0.09 -0.04 3.22 3.43 1a5uE1 GLN 3461 H 0.11 0.54 -0.15 -0.55 8.47 8.43 1a5uE1 GLN 3461 HA 0.15 0.01 0.47 -0.75 4.36 4.23 1a5uE1 GLN 3461 HB2 0.16 0.06 0.12 -0.04 2.15 2.46 1a5uE1 GLN 3461 HB3 0.19 -0.05 0.02 -0.04 2.02 2.14 1a5uE1 GLN 3461 HG2 0.10 -0.10 0.03 -0.04 2.40 2.39 1a5uE1 GLN 3461 HG3 0.10 0.31 0.14 -0.04 2.39 2.90 1a5uE1 GLN 3461 HE21 0.06 0.26 0.19 -0.04 6.97 7.44 1a5uE1 GLN 3461 HE22 0.06 0.19 0.25 -0.04 7.69 8.15 1a5uE1 ALA 3462 H 0.10 0.42 -0.21 -0.55 8.40 8.16 1a5uE1 ALA 3462 HA 0.36 -0.03 0.33 -0.75 4.34 4.24 1a5uE1 ALA 3462 HB3 -0.02 0.04 -0.04 -0.04 1.41 1.34 1a5uE1 HIS 3463 H 0.04 0.25 -0.74 -0.55 8.41 7.42 1a5uE1 HIS 3463 HA 0.01 0.23 0.42 -0.75 4.63 4.54 1a5uE1 HIS 3463 HB2 0.03 0.05 -0.05 -0.04 3.26 3.26 1a5uE1 HIS 3463 HB3 -0.00 -0.15 0.00 -0.04 3.20 3.01 1a5uE1 HIS 3463 HD2 0.02 0.07 0.07 -0.04 6.97 7.08 1a5uE1 HIS 3463 HE1 -0.06 -0.01 0.12 -0.04 7.75 7.75 1a5uE1 LEU 3464 H 0.15 0.62 -0.51 -0.55 8.37 8.08 1a5uE1 LEU 3464 HA -0.09 -0.04 0.42 -0.75 4.35 3.89 1a5uE1 LEU 3464 HB2 0.00 0.21 0.08 -0.04 1.64 1.89 1a5uE1 LEU 3464 HB3 -0.66 0.02 -0.09 -0.04 1.64 0.87 1a5uE1 LEU 3464 HG -0.31 -0.04 -0.08 -0.04 1.64 1.18 1a5uE1 LEU 3464 HD13 0.01 -0.03 -0.17 -0.04 0.93 0.69 1a5uE1 LEU 3464 HD23 -0.00 -0.02 -0.12 -0.04 0.89 0.70 1a5uE1 TYR 3465 H 0.21 0.56 -0.31 -0.55 8.29 8.19 1a5uE1 TYR 3465 HA -0.01 0.06 0.91 -0.75 4.56 4.76 1a5uE1 TYR 3465 HB2 0.08 0.06 0.07 -0.04 3.06 3.23 1a5uE1 TYR 3465 HB3 0.05 0.02 -0.02 -0.04 2.98 2.99 1a5uE1 TYR 3465 HD2 -0.03 0.11 -0.01 -0.04 7.15 7.18 1a5uE1 TYR 3465 HE2 -0.22 0.06 -0.08 -0.04 6.85 6.56 1a5uE1 ARG 3466 H 0.05 0.06 0.12 -0.55 8.46 8.14 1a5uE1 ARG 3466 HA 0.03 0.16 0.48 -0.75 4.34 4.25 1a5uE1 ARG 3466 HB2 0.02 -0.05 0.14 -0.04 1.90 1.97 1a5uE1 ARG 3466 HB3 0.06 0.03 0.08 -0.04 1.80 1.93 1a5uE1 ARG 3466 HG2 0.07 0.01 -0.15 -0.04 1.67 1.57 1a5uE1 ARG 3466 HG3 0.05 0.01 -0.18 -0.04 1.67 1.51 1a5uE1 ARG 3466 HD2 0.02 -0.09 -0.05 -0.04 3.22 3.06 1a5uE1 ARG 3466 HD3 0.01 0.11 -0.10 -0.04 3.22 3.20 1a5uE1 GLY 3467 H -0.01 0.98 0.43 -0.55 8.43 9.29 1a5uE1 GLY 3467 HA2 0.03 -0.05 0.41 -0.51 4.01 3.89 1a5uE1 GLY 3467 HA3 0.14 0.04 0.36 -0.51 4.01 4.04 1a5uE1 ILE 3468 H -0.04 0.44 -0.04 -0.55 8.25 8.06 1a5uE1 ILE 3468 HA 0.16 0.20 1.19 -0.75 4.18 4.99 1a5uE1 ILE 3468 HB 0.07 0.22 0.04 -0.04 1.89 2.18 1a5uE1 ILE 3468 HG12 0.11 -0.07 -0.17 -0.04 1.49 1.31 1a5uE1 ILE 3468 HG13 0.14 0.20 -0.39 -0.04 1.21 1.12 1a5uE1 ILE 3468 HG23 0.04 -0.06 -0.20 -0.04 0.93 0.67 1a5uE1 ILE 3468 HD13 0.14 -0.04 -0.18 -0.04 0.88 0.76 1a5uE1 PHE 3469 H 0.42 0.79 0.33 -0.55 8.34 9.33 1a5uE1 PHE 3469 HA 0.05 0.23 0.85 -0.75 4.62 5.00 1a5uE1 PHE 3469 HB2 0.17 -0.10 0.10 -0.04 3.15 3.28 1a5uE1 PHE 3469 HB3 0.17 0.04 -0.04 -0.04 3.06 3.19 1a5uE1 PHE 3469 HD2 0.20 0.15 -0.06 -0.04 7.28 7.53 1a5uE1 PHE 3469 HE2 0.08 -0.03 -0.07 -0.04 7.38 7.33 1a5uE1 PHE 3469 HZ -0.07 -0.07 -0.43 -0.04 7.32 6.71 1a5uE1 PRO 3470 HA 0.01 0.02 0.52 -0.51 4.44 4.47 1a5uE1 PRO 3470 HB2 -0.05 -0.04 -0.02 -0.04 2.28 2.13 1a5uE1 PRO 3470 HB3 -0.10 -0.08 0.13 -0.04 2.02 1.93 1a5uE1 PRO 3470 HG2 -0.33 0.06 0.14 -0.04 2.03 1.87 1a5uE1 PRO 3470 HG3 -0.79 0.03 0.04 -0.04 2.03 1.27 1a5uE1 PRO 3470 HD2 -0.12 0.14 0.30 -0.04 3.68 3.95 1a5uE1 PRO 3470 HD3 -0.29 0.33 -0.16 -0.04 3.65 3.49 1a5uE1 VAL 3471 H 0.03 0.54 0.40 -0.55 8.24 8.65 1a5uE1 VAL 3471 HA 0.05 0.24 0.97 -0.75 4.13 4.63 1a5uE1 VAL 3471 HB 0.04 -0.10 -0.02 -0.04 2.12 2.00 1a5uE1 VAL 3471 HG13 0.03 -0.01 -0.18 -0.04 0.97 0.77 1a5uE1 VAL 3471 HG23 0.07 0.08 -0.31 -0.04 0.95 0.75 1a5uE1 VAL 3472 H 0.06 0.29 0.10 -0.55 8.24 8.14 1a5uE1 VAL 3472 HA -0.06 0.17 0.91 -0.75 4.13 4.40 1a5uE1 VAL 3472 HB 0.03 0.03 0.08 -0.04 2.12 2.22 1a5uE1 VAL 3472 HG13 -0.43 -0.01 -0.22 -0.04 0.97 0.27 1a5uE1 VAL 3472 HG23 -0.02 -0.00 -0.15 -0.04 0.95 0.74 1a5uE1 CYS 3473 H -0.03 0.57 0.31 -0.55 8.50 8.80 1a5uE1 CYS 3473 HA -0.00 0.10 0.63 -0.75 4.58 4.55 1a5uE1 CYS 3473 HB2 -0.01 0.00 -0.02 -0.04 2.97 2.90 1a5uE1 CYS 3473 HB3 0.01 -0.05 -0.04 -0.04 2.97 2.84 1a5uE1 LYS 3474 H 0.01 0.13 0.16 -0.55 8.42 8.16 1a5uE1 LYS 3474 HA 0.05 0.25 0.97 -0.75 4.32 4.83 1a5uE1 LYS 3474 HB2 0.01 -0.00 0.07 -0.04 1.87 1.90 1a5uE1 LYS 3474 HB3 0.03 -0.04 0.17 -0.04 1.79 1.91 1a5uE1 LYS 3474 HG2 0.00 0.07 -0.60 -0.04 1.46 0.89 1a5uE1 LYS 3474 HG3 -0.01 0.14 -0.14 -0.04 1.46 1.41 1a5uE1 LYS 3474 HD2 -0.02 0.01 0.00 -0.04 1.69 1.64 1a5uE1 LYS 3474 HD3 0.05 -0.06 -0.01 -0.04 1.68 1.62 1a5uE1 LYS 3474 HE2 -0.03 -0.06 -0.06 -0.04 2.99 2.80 1a5uE1 LYS 3474 HE3 -0.09 0.07 -0.05 -0.04 2.99 2.88 1a5uE1 ASP 3475 H 0.01 0.02 -0.01 -0.55 8.40 7.87 1a5uE1 ASP 3475 HA 0.01 0.21 0.87 -0.75 4.63 4.96 1a5uE1 ASP 3475 HB2 -0.00 -0.01 -0.05 -0.04 2.71 2.61 1a5uE1 ASP 3475 HB3 -0.00 0.03 0.10 -0.04 2.70 2.79 1a5uE1 PRO 3476 HA 0.02 0.06 0.46 -0.51 4.44 4.47 1a5uE1 PRO 3476 HB2 0.01 0.16 -0.10 -0.04 2.28 2.30 1a5uE1 PRO 3476 HB3 0.01 0.01 0.09 -0.04 2.02 2.08 1a5uE1 PRO 3476 HG2 0.00 -0.01 0.02 -0.04 2.03 2.01 1a5uE1 PRO 3476 HG3 0.00 0.04 0.07 -0.04 2.03 2.10 1a5uE1 PRO 3476 HD2 0.00 0.07 0.19 -0.04 3.68 3.89 1a5uE1 PRO 3476 HD3 0.01 0.20 0.22 -0.04 3.65 4.03 1a5uE1 VAL 3477 H 0.03 0.09 0.13 -0.55 8.24 7.94 1a5uE1 VAL 3477 HA 0.03 0.03 0.43 -0.75 4.13 3.86 1a5uE1 VAL 3477 HB 0.04 -0.02 0.08 -0.04 2.12 2.18 1a5uE1 VAL 3477 HG13 0.09 0.03 -0.08 -0.04 0.97 0.98 1a5uE1 VAL 3477 HG23 0.06 0.01 0.06 -0.04 0.95 1.03 1a5uE1 GLN 3478 H 0.01 0.05 0.13 -0.55 8.47 8.11 1a5uE1 GLN 3478 HA 0.01 0.15 0.58 -0.75 4.36 4.34 1a5uE1 GLN 3478 HB2 -0.03 -0.08 0.03 -0.04 2.15 2.03 1a5uE1 GLN 3478 HB3 -0.01 -0.13 -0.07 -0.04 2.02 1.77 1a5uE1 GLN 3478 HG2 -0.03 0.10 -0.06 -0.04 2.40 2.37 1a5uE1 GLN 3478 HG3 -0.04 -0.01 -0.20 -0.04 2.39 2.10 1a5uE1 GLN 3478 HE21 -0.00 -0.04 -0.11 -0.04 6.97 6.78 1a5uE1 GLN 3478 HE22 -0.01 0.22 -0.11 -0.04 7.69 7.75 1a5uE1 GLU 3479 H 0.01 0.16 0.11 -0.55 8.60 8.33 1a5uE1 GLU 3479 HA 0.02 0.11 0.25 -0.75 4.29 3.92 1a5uE1 GLU 3479 HB2 0.01 0.00 -0.00 -0.04 2.09 2.06 1a5uE1 GLU 3479 HB3 0.01 0.05 0.10 -0.04 1.99 2.11 1a5uE1 GLU 3479 HG2 0.00 0.07 0.08 -0.04 2.34 2.45 1a5uE1 GLU 3479 HG3 0.00 -0.10 0.14 -0.04 2.34 2.34 1a5uE1 ALA 3480 H 0.01 0.06 -0.19 -0.55 8.40 7.74 1a5uE1 ALA 3480 HA 0.06 0.21 0.93 -0.75 4.34 4.78 1a5uE1 ALA 3480 HB3 0.01 0.01 0.07 -0.04 1.41 1.45 1a5uE1 TRP 3481 H 0.22 0.25 0.17 -0.55 7.97 8.07 1a5uE1 TRP 3481 HA -0.06 0.11 0.36 -0.75 4.62 4.28 1a5uE1 TRP 3481 HB2 -0.09 0.05 0.18 -0.04 3.23 3.33 1a5uE1 TRP 3481 HB3 -0.14 -0.04 0.17 -0.04 3.23 3.18 1a5uE1 TRP 3481 HD1 -0.29 0.07 -0.00 -0.04 7.22 6.96 1a5uE1 TRP 3481 HE1 -0.14 0.46 -0.48 -0.04 10.20 9.99 1a5uE1 TRP 3481 HE3 -0.05 0.01 0.04 -0.04 7.59 7.55 1a5uE1 TRP 3481 HZ2 -0.04 -0.08 -0.12 -0.04 7.44 7.17 1a5uE1 TRP 3481 HZ3 -0.02 0.03 0.00 -0.04 7.13 7.09 1a5uE1 TRP 3481 HH2 -0.02 -0.02 -0.04 -0.04 7.19 7.07 1a5uE1 ALA 3482 H 0.05 0.08 -0.21 -0.55 8.40 7.77 1a5uE1 ALA 3482 HA -0.24 0.13 0.34 -0.75 4.34 3.81 1a5uE1 ALA 3482 HB3 -0.07 0.01 0.06 -0.04 1.41 1.36 1a5uE1 GLU 3483 H -0.06 0.05 -0.20 -0.55 8.60 7.84 1a5uE1 GLU 3483 HA -0.09 0.07 0.41 -0.75 4.29 3.92 1a5uE1 GLU 3483 HB2 -0.03 -0.02 0.15 -0.04 2.09 2.14 1a5uE1 GLU 3483 HB3 -0.04 0.02 -0.02 -0.04 1.99 1.90 1a5uE1 GLU 3483 HG2 -0.03 0.05 0.02 -0.04 2.34 2.34 1a5uE1 GLU 3483 HG3 -0.04 0.03 0.02 -0.04 2.34 2.30 1a5uE1 ASP 3484 H -0.11 0.56 -0.12 -0.55 8.40 8.18 1a5uE1 ASP 3484 HA -0.10 0.04 0.41 -0.75 4.63 4.22 1a5uE1 ASP 3484 HB2 -0.02 -0.04 0.11 -0.04 2.71 2.71 1a5uE1 ASP 3484 HB3 -0.17 0.08 0.09 -0.04 2.70 2.66 1a5uE1 VAL 3485 H -0.53 0.82 -0.11 -0.55 8.24 7.87 1a5uE1 VAL 3485 HA -0.48 -0.01 0.44 -0.75 4.13 3.33 1a5uE1 VAL 3485 HB -0.55 0.10 0.19 -0.04 2.12 1.82 1a5uE1 VAL 3485 HG13 -0.26 -0.01 -0.09 -0.04 0.97 0.57 1a5uE1 VAL 3485 HG23 -1.59 0.03 0.01 -0.04 0.95 -0.65 1a5uE1 ASP 3486 H -0.22 0.69 0.01 -0.55 8.40 8.34 1a5uE1 ASP 3486 HA -0.10 -0.03 0.30 -0.75 4.63 4.04 1a5uE1 ASP 3486 HB2 -0.09 0.05 0.11 -0.04 2.71 2.75 1a5uE1 ASP 3486 HB3 -0.07 -0.04 0.03 -0.04 2.70 2.59 1a5uE1 LEU 3487 H -0.11 0.64 -0.22 -0.55 8.37 8.13 1a5uE1 LEU 3487 HA -0.05 -0.01 0.41 -0.75 4.35 3.95 1a5uE1 LEU 3487 HB2 -0.05 -0.05 0.07 -0.04 1.64 1.57 1a5uE1 LEU 3487 HB3 -0.08 0.12 0.15 -0.04 1.64 1.79 1a5uE1 LEU 3487 HG -0.03 -0.02 0.01 -0.04 1.64 1.56 1a5uE1 LEU 3487 HD13 -0.02 -0.01 -0.03 -0.04 0.93 0.82 1a5uE1 LEU 3487 HD23 -0.03 -0.00 -0.25 -0.04 0.89 0.56 1a5uE1 ARG 3488 H -0.11 0.52 -0.21 -0.55 8.46 8.10 1a5uE1 ARG 3488 HA -0.04 0.05 0.51 -0.75 4.34 4.11 1a5uE1 ARG 3488 HB2 -0.12 0.10 0.18 -0.04 1.90 2.02 1a5uE1 ARG 3488 HB3 -0.05 -0.04 0.01 -0.04 1.80 1.67 1a5uE1 ARG 3488 HG2 -0.04 -0.04 -0.05 -0.04 1.67 1.50 1a5uE1 ARG 3488 HG3 -0.08 0.08 0.00 -0.04 1.67 1.63 1a5uE1 ARG 3488 HD2 -0.05 -0.00 -0.07 -0.04 3.22 3.05 1a5uE1 ARG 3488 HD3 -0.03 -0.05 -0.10 -0.04 3.22 3.00 1a5uE1 VAL 3489 H -0.08 0.50 -0.02 -0.55 8.24 8.10 1a5uE1 VAL 3489 HA -0.01 0.04 0.33 -0.75 4.13 3.73 1a5uE1 VAL 3489 HB -0.05 0.03 0.08 -0.04 2.12 2.15 1a5uE1 VAL 3489 HG13 -0.02 0.00 -0.14 -0.04 0.97 0.77 1a5uE1 VAL 3489 HG23 -0.06 0.03 -0.08 -0.04 0.95 0.80 1a5uE1 ASN 3490 H -0.03 0.55 -0.15 -0.55 8.53 8.35 1a5uE1 ASN 3490 HA 0.01 -0.01 0.29 -0.75 4.76 4.30 1a5uE1 ASN 3490 HB2 -0.02 0.15 0.10 -0.04 2.88 3.06 1a5uE1 ASN 3490 HB3 -0.00 -0.03 -0.04 -0.04 2.79 2.68 1a5uE1 ASN 3490 HD21 -0.02 -0.06 -0.02 -0.04 7.03 6.89 1a5uE1 ASN 3490 HD22 -0.03 0.02 -0.04 -0.04 7.74 7.64 1a5uE1 LEU 3491 H -0.01 0.40 -0.43 -0.55 8.37 7.78 1a5uE1 LEU 3491 HA 0.01 -0.01 0.43 -0.75 4.35 4.02 1a5uE1 LEU 3491 HB2 -0.01 0.04 0.16 -0.04 1.64 1.79 1a5uE1 LEU 3491 HB3 0.00 0.17 0.15 -0.04 1.64 1.92 1a5uE1 LEU 3491 HG 0.01 0.04 -0.22 -0.04 1.64 1.43 1a5uE1 LEU 3491 HD13 0.00 -0.01 0.03 -0.04 0.93 0.92 1a5uE1 LEU 3491 HD23 0.00 -0.00 -0.08 -0.04 0.89 0.77 1a5uE1 ALA 3492 H 0.02 0.51 -0.11 -0.55 8.40 8.27 1a5uE1 ALA 3492 HA 0.05 0.03 0.32 -0.75 4.34 3.99 1a5uE1 ALA 3492 HB3 0.08 0.02 0.06 -0.04 1.41 1.54 1a5uE1 MET 3493 H 0.08 0.72 -0.07 -0.55 8.47 8.65 1a5uE1 MET 3493 HA 0.37 -0.01 0.26 -0.75 4.52 4.39 1a5uE1 MET 3493 HB2 0.06 0.12 0.14 -0.04 2.15 2.43 1a5uE1 MET 3493 HB3 0.11 -0.02 -0.09 -0.04 2.03 1.99 1a5uE1 MET 3493 HG2 0.03 0.10 -0.26 -0.04 2.63 2.46 1a5uE1 MET 3493 HG3 0.01 -0.07 -0.12 -0.04 2.56 2.34 1a5uE1 MET 3493 HE3 0.02 -0.02 -0.06 -0.04 2.10 2.00 1a5uE1 ASN 3494 H 0.05 0.70 -0.19 -0.55 8.53 8.54 1a5uE1 ASN 3494 HA 0.03 -0.02 0.42 -0.75 4.76 4.44 1a5uE1 ASN 3494 HB2 0.00 0.14 0.12 -0.04 2.88 3.10 1a5uE1 ASN 3494 HB3 -0.01 -0.08 0.07 -0.04 2.79 2.74 1a5uE1 ASN 3494 HD21 0.02 -0.07 -0.02 -0.04 7.03 6.92 1a5uE1 ASN 3494 HD22 0.02 -0.00 0.02 -0.04 7.74 7.74 1a5uE1 VAL 3495 H -0.02 0.43 -0.35 -0.55 8.24 7.75 1a5uE1 VAL 3495 HA -0.13 0.07 0.66 -0.75 4.13 3.97 1a5uE1 VAL 3495 HB -0.05 0.10 0.14 -0.04 2.12 2.28 1a5uE1 VAL 3495 HG13 -0.16 0.01 -0.20 -0.04 0.97 0.58 1a5uE1 VAL 3495 HG23 -0.02 0.01 0.03 -0.04 0.95 0.93 1a5uE1 GLY 3496 H -0.25 0.51 0.01 -0.55 8.43 8.15 1a5uE1 GLY 3496 HA2 -0.91 0.06 0.33 -0.51 4.01 2.98 1a5uE1 GLY 3496 HA3 -1.17 0.08 0.20 -0.51 4.01 2.61 1a5uE1 LYS 3497 H -0.33 0.38 -0.36 -0.55 8.42 7.55 1a5uE1 LYS 3497 HA -0.16 0.32 0.49 -0.75 4.32 4.22 1a5uE1 LYS 3497 HB2 -0.05 0.06 0.12 -0.04 1.87 1.95 1a5uE1 LYS 3497 HB3 -0.03 -0.05 -0.03 -0.04 1.79 1.64 1a5uE1 LYS 3497 HG2 0.10 -0.09 -0.05 -0.04 1.46 1.38 1a5uE1 LYS 3497 HG3 0.24 -0.02 -0.13 -0.04 1.46 1.51 1a5uE1 LYS 3497 HD2 0.20 0.02 -0.17 -0.04 1.69 1.69 1a5uE1 LYS 3497 HD3 0.06 -0.02 -0.06 -0.04 1.68 1.63 1a5uE1 LYS 3497 HE2 0.04 -0.07 -0.04 -0.04 2.99 2.88 1a5uE1 LYS 3497 HE3 0.09 -0.03 -0.12 -0.04 2.99 2.88 1a5uE1 ALA 3498 H -0.15 0.38 -0.09 -0.55 8.40 8.00 1a5uE1 ALA 3498 HA -0.10 -0.08 0.41 -0.75 4.34 3.81 1a5uE1 ALA 3498 HB3 -0.13 0.10 0.28 -0.04 1.41 1.62 1a5uE1 ARG 3499 H -0.40 0.92 -0.01 -0.55 8.46 8.42 1a5uE1 ARG 3499 HA -0.23 0.06 0.48 -0.75 4.34 3.90 1a5uE1 ARG 3499 HB2 -1.27 -0.06 -0.01 -0.04 1.90 0.52 1a5uE1 ARG 3499 HB3 -0.50 -0.03 0.10 -0.04 1.80 1.32 1a5uE1 ARG 3499 HG2 -0.24 0.00 -0.05 -0.04 1.67 1.34 1a5uE1 ARG 3499 HG3 -0.39 0.03 -0.07 -0.04 1.67 1.20 1a5uE1 ARG 3499 HD2 -0.18 -0.03 -0.08 -0.04 3.22 2.89 1a5uE1 ARG 3499 HD3 -0.13 -0.01 -0.06 -0.04 3.22 2.98 1a5uE1 GLY 3500 H -0.24 0.59 -0.80 -0.55 8.43 7.43 1a5uE1 GLY 3500 HA2 -0.07 0.07 0.39 -0.51 4.01 3.89 1a5uE1 GLY 3500 HA3 -0.03 -0.07 0.40 -0.51 4.01 3.80 1a5uE1 PHE 3501 H -0.29 0.89 0.08 -0.55 8.34 8.48 1a5uE1 PHE 3501 HA -0.13 -0.00 0.53 -0.75 4.62 4.27 1a5uE1 PHE 3501 HB2 -0.77 -0.14 0.06 -0.04 3.15 2.26 1a5uE1 PHE 3501 HB3 -0.25 0.03 -0.02 -0.04 3.06 2.78 1a5uE1 PHE 3501 HD2 -0.26 -0.01 -0.17 -0.04 7.28 6.79 1a5uE1 PHE 3501 HE2 -0.36 0.02 -0.12 -0.04 7.38 6.87 1a5uE1 PHE 3501 HZ -0.08 0.03 -0.07 -0.04 7.32 7.15 1a5uE1 PHE 3502 H -0.15 0.36 -0.19 -0.55 8.34 7.81 1a5uE1 PHE 3502 HA 0.04 0.08 0.38 -0.75 4.62 4.37 1a5uE1 PHE 3502 HB2 0.02 -0.05 0.03 -0.04 3.15 3.12 1a5uE1 PHE 3502 HB3 0.03 0.26 0.01 -0.04 3.06 3.33 1a5uE1 PHE 3502 HD2 0.03 0.11 -0.44 -0.04 7.28 6.94 1a5uE1 PHE 3502 HE2 0.03 0.09 -0.14 -0.04 7.38 7.31 1a5uE1 PHE 3502 HZ 0.02 0.01 -0.19 -0.04 7.32 7.12 1a5uE1 LYS 3503 H 0.20 0.15 0.13 -0.55 8.42 8.35 1a5uE1 LYS 3503 HA 0.11 0.17 0.83 -0.75 4.32 4.68 1a5uE1 LYS 3503 HB2 0.07 -0.03 0.07 -0.04 1.87 1.94 1a5uE1 LYS 3503 HB3 0.05 0.13 0.04 -0.04 1.79 1.98 1a5uE1 LYS 3503 HG2 0.04 -0.03 0.04 -0.04 1.46 1.47 1a5uE1 LYS 3503 HG3 0.06 0.08 -0.14 -0.04 1.46 1.41 1a5uE1 LYS 3503 HD2 0.05 0.01 -0.03 -0.04 1.69 1.68 1a5uE1 LYS 3503 HD3 0.04 -0.02 0.00 -0.04 1.68 1.65 1a5uE1 LYS 3503 HE2 0.03 -0.04 -0.01 -0.04 2.99 2.93 1a5uE1 LYS 3503 HE3 0.04 0.07 -0.06 -0.04 2.99 3.00 1a5uE1 LYS 3504 H 0.06 0.09 0.12 -0.55 8.42 8.14 1a5uE1 LYS 3504 HA 0.04 0.13 0.21 -0.75 4.32 3.95 1a5uE1 LYS 3504 HB2 0.02 -0.01 -0.05 -0.04 1.87 1.78 1a5uE1 LYS 3504 HB3 0.03 -0.07 -0.01 -0.04 1.79 1.70 1a5uE1 LYS 3504 HG2 0.05 -0.03 0.15 -0.04 1.46 1.59 1a5uE1 LYS 3504 HG3 0.03 -0.02 0.08 -0.04 1.46 1.51 1a5uE1 LYS 3504 HD2 0.02 -0.04 0.01 -0.04 1.69 1.64 1a5uE1 LYS 3504 HD3 0.03 -0.03 -0.00 -0.04 1.68 1.63 1a5uE1 LYS 3504 HE2 0.04 0.06 -0.00 -0.04 2.99 3.05 1a5uE1 LYS 3504 HE3 0.02 -0.01 0.02 -0.04 2.99 2.98 1a5uE1 GLY 3505 H -0.01 1.10 0.27 -0.55 8.43 9.24 1a5uE1 GLY 3505 HA2 -0.01 -0.03 0.41 -0.51 4.01 3.86 1a5uE1 GLY 3505 HA3 -0.00 0.08 0.71 -0.51 4.01 4.28 1a5uE1 ASP 3506 H 0.00 0.27 -0.57 -0.55 8.40 7.56 1a5uE1 ASP 3506 HA -0.02 0.04 0.37 -0.75 4.63 4.27 1a5uE1 ASP 3506 HB2 -0.02 0.30 0.10 -0.04 2.71 3.05 1a5uE1 ASP 3506 HB3 -0.05 0.01 0.08 -0.04 2.70 2.70 1a5uE1 VAL 3507 H -0.06 0.19 0.27 -0.55 8.24 8.09 1a5uE1 VAL 3507 HA -0.11 0.29 1.27 -0.75 4.13 4.83 1a5uE1 VAL 3507 HB -0.04 0.07 0.08 -0.04 2.12 2.19 1a5uE1 VAL 3507 HG13 -0.06 -0.03 -0.36 -0.04 0.97 0.48 1a5uE1 VAL 3507 HG23 -0.04 -0.00 -0.19 -0.04 0.95 0.67 1a5uE1 VAL 3508 H -0.13 1.05 0.43 -0.55 8.24 9.03 1a5uE1 VAL 3508 HA -0.10 0.12 1.00 -0.75 4.13 4.39 1a5uE1 VAL 3508 HB -0.13 0.11 0.01 -0.04 2.12 2.08 1a5uE1 VAL 3508 HG13 -0.53 -0.03 -0.28 -0.04 0.97 0.08 1a5uE1 VAL 3508 HG23 -0.20 -0.00 -0.14 -0.04 0.95 0.56 1a5uE1 ILE 3509 H -0.05 0.49 0.35 -0.55 8.25 8.49 1a5uE1 ILE 3509 HA -0.03 0.16 0.92 -0.75 4.18 4.47 1a5uE1 ILE 3509 HB -0.03 -0.04 0.14 -0.04 1.89 1.92 1a5uE1 ILE 3509 HG12 -0.05 0.00 -0.06 -0.04 1.49 1.35 1a5uE1 ILE 3509 HG13 -0.05 0.14 -0.07 -0.04 1.21 1.19 1a5uE1 ILE 3509 HG23 -0.02 -0.01 -0.13 -0.04 0.93 0.73 1a5uE1 ILE 3509 HD13 -0.04 0.01 -0.21 -0.04 0.88 0.60 1a5uE1 VAL 3510 H -0.01 0.76 0.37 -0.55 8.24 8.80 1a5uE1 VAL 3510 HA 0.00 0.23 1.32 -0.75 4.13 4.93 1a5uE1 VAL 3510 HB -0.01 -0.04 0.09 -0.04 2.12 2.12 1a5uE1 VAL 3510 HG13 -0.00 -0.02 -0.24 -0.04 0.97 0.67 1a5uE1 VAL 3510 HG23 -0.03 0.02 -0.27 -0.04 0.95 0.62 1a5uE1 LEU 3511 H 0.02 0.90 0.39 -0.55 8.37 9.14 1a5uE1 LEU 3511 HA 0.04 0.28 1.03 -0.75 4.35 4.95 1a5uE1 LEU 3511 HB2 0.04 0.08 0.16 -0.04 1.64 1.88 1a5uE1 LEU 3511 HB3 0.06 -0.11 -0.02 -0.04 1.64 1.53 1a5uE1 LEU 3511 HG 0.03 -0.06 -0.22 -0.04 1.64 1.35 1a5uE1 LEU 3511 HD13 0.05 0.01 -0.15 -0.04 0.93 0.79 1a5uE1 LEU 3511 HD23 0.07 0.06 -0.12 -0.04 0.89 0.86 1a5uE1 THR 3512 H 0.07 0.58 0.33 -0.55 8.28 8.72 1a5uE1 THR 3512 HA 0.07 0.14 0.82 -0.75 4.39 4.66 1a5uE1 THR 3512 HB -0.01 -0.06 0.14 -0.04 4.32 4.35 1a5uE1 THR 3512 HG23 -0.02 0.01 -0.37 -0.04 1.22 0.80 1a5uE1 GLY 3513 H 0.24 0.22 0.15 -0.55 8.43 8.50 1a5uE1 GLY 3513 HA2 0.11 -0.00 1.02 -0.51 4.01 4.63 1a5uE1 GLY 3513 HA3 0.29 0.06 0.33 -0.51 4.01 4.17 1a5uE1 TRP 3514 H 0.24 0.12 0.21 -0.55 7.97 8.00 1a5uE1 TRP 3514 HA 0.13 0.11 0.41 -0.75 4.62 4.52 1a5uE1 TRP 3514 HB2 -0.02 0.05 0.09 -0.04 3.23 3.31 1a5uE1 TRP 3514 HB3 -0.05 -0.06 0.15 -0.04 3.23 3.23 1a5uE1 TRP 3514 HD1 -0.03 -0.02 -0.05 -0.04 7.22 7.08 1a5uE1 TRP 3514 HE1 0.00 -0.00 -0.02 -0.04 10.20 10.14 1a5uE1 TRP 3514 HE3 0.05 -0.01 -0.01 -0.04 7.59 7.58 1a5uE1 TRP 3514 HZ2 0.02 -0.00 -0.00 -0.04 7.44 7.41 1a5uE1 TRP 3514 HZ3 0.02 0.02 -0.02 -0.04 7.13 7.12 1a5uE1 TRP 3514 HH2 0.02 0.01 -0.00 -0.04 7.19 7.18 1a5uE1 ARG 3515 H 0.01 0.02 -0.00 -0.55 8.46 7.93 1a5uE1 ARG 3515 HA -0.70 0.29 0.88 -0.75 4.34 4.06 1a5uE1 ARG 3515 HB2 -0.20 -0.03 0.02 -0.04 1.90 1.66 1a5uE1 ARG 3515 HB3 -0.41 0.02 0.14 -0.04 1.80 1.51 1a5uE1 ARG 3515 HG2 -0.43 0.06 0.01 -0.04 1.67 1.26 1a5uE1 ARG 3515 HG3 -0.59 -0.05 -0.46 -0.04 1.67 0.53 1a5uE1 ARG 3515 HD2 -0.10 -0.01 -0.01 -0.04 3.22 3.05 1a5uE1 ARG 3515 HD3 -0.14 0.02 -0.01 -0.04 3.22 3.05 1a5uE1 PRO 3516 HA -2.76 0.12 0.45 -0.51 4.44 1.73 1a5uE1 PRO 3516 HB2 -0.46 0.05 0.05 -0.04 2.28 1.89 1a5uE1 PRO 3516 HB3 -0.55 0.07 0.14 -0.04 2.02 1.64 1a5uE1 PRO 3516 HG2 -0.34 0.07 0.13 -0.04 2.03 1.84 1a5uE1 PRO 3516 HG3 -0.32 -0.02 0.13 -0.04 2.03 1.79 1a5uE1 PRO 3516 HD2 -0.63 0.12 0.24 -0.04 3.68 3.37 1a5uE1 PRO 3516 HD3 -1.74 0.16 0.13 -0.04 3.65 2.16 1a5uE1 GLY 3517 H -0.42 0.07 -0.42 -0.55 8.43 7.11 1a5uE1 GLY 3517 HA2 -0.19 0.22 0.88 -0.51 4.01 4.41 1a5uE1 GLY 3517 HA3 -0.17 0.05 0.29 -0.51 4.01 3.67 1a5uE1 SER 3518 H -0.26 0.51 -0.18 -0.55 8.46 7.98 1a5uE1 SER 3518 HA -0.10 0.10 0.40 -0.75 4.49 4.13 1a5uE1 SER 3518 HB2 -0.04 0.15 0.21 -0.04 3.95 4.23 1a5uE1 SER 3518 HB3 -0.17 0.17 0.27 -0.04 3.93 4.16 1a5uE1 GLY 3519 H -0.02 0.06 -0.45 -0.55 8.43 7.47 1a5uE1 GLY 3519 HA2 0.07 -0.01 0.32 -0.51 4.01 3.88 1a5uE1 GLY 3519 HA3 0.13 0.18 0.56 -0.51 4.01 4.37 1a5uE1 PHE 3520 H -0.07 0.24 -0.76 -0.55 8.34 7.19 1a5uE1 PHE 3520 HA 0.04 -0.01 0.32 -0.75 4.62 4.22 1a5uE1 PHE 3520 HB2 0.04 -0.03 0.06 -0.04 3.15 3.17 1a5uE1 PHE 3520 HB3 0.03 0.17 -0.17 -0.04 3.06 3.05 1a5uE1 PHE 3520 HD2 0.03 0.13 -0.28 -0.04 7.28 7.12 1a5uE1 PHE 3520 HE2 0.02 0.07 -0.07 -0.04 7.38 7.36 1a5uE1 PHE 3520 HZ 0.02 0.02 -0.03 -0.04 7.32 7.29 1a5uE1 THR 3521 H 0.22 0.13 0.01 -0.55 8.28 8.09 1a5uE1 THR 3521 HA 0.07 0.01 0.15 -0.75 4.39 3.87 1a5uE1 THR 3521 HB 0.09 0.10 -0.04 -0.04 4.32 4.43 1a5uE1 THR 3521 HG23 0.08 -0.07 -0.19 -0.04 1.22 1.00 1a5uE1 ASN 3522 H -0.10 0.04 0.46 -0.55 8.53 8.39 1a5uE1 ASN 3522 HA 0.01 0.19 0.74 -0.75 4.76 4.95 1a5uE1 ASN 3522 HB2 -0.25 0.02 0.15 -0.04 2.88 2.77 1a5uE1 ASN 3522 HB3 -1.25 0.03 0.01 -0.04 2.79 1.54 1a5uE1 ASN 3522 HD21 0.07 -0.16 0.14 -0.04 7.03 7.05 1a5uE1 ASN 3522 HD22 -0.18 0.10 0.09 -0.04 7.74 7.71 1a5uE1 THR 3523 H 0.06 0.45 0.18 -0.55 8.28 8.43 1a5uE1 THR 3523 HA -0.01 0.18 0.93 -0.75 4.39 4.74 1a5uE1 THR 3523 HB 0.18 -0.05 -0.11 -0.04 4.32 4.30 1a5uE1 THR 3523 HG23 0.16 0.03 -0.18 -0.04 1.22 1.19 1a5uE1 MET 3524 H 0.00 0.25 0.16 -0.55 8.47 8.33 1a5uE1 MET 3524 HA 0.03 0.35 0.98 -0.75 4.52 5.13 1a5uE1 MET 3524 HB2 0.03 0.02 -0.25 -0.04 2.15 1.91 1a5uE1 MET 3524 HB3 0.00 -0.02 0.01 -0.04 2.03 1.98 1a5uE1 MET 3524 HG2 0.01 0.01 -0.07 -0.04 2.63 2.54 1a5uE1 MET 3524 HG3 0.01 0.03 -0.13 -0.04 2.56 2.43 1a5uE1 MET 3524 HE3 -0.02 0.01 -0.17 -0.04 2.10 1.88 1a5uE1 ARG 3525 H 0.01 0.60 0.31 -0.55 8.46 8.83 1a5uE1 ARG 3525 HA -0.00 0.14 0.86 -0.75 4.34 4.58 1a5uE1 ARG 3525 HB2 0.02 0.00 -0.00 -0.04 1.90 1.88 1a5uE1 ARG 3525 HB3 -0.00 0.07 -0.18 -0.04 1.80 1.64 1a5uE1 ARG 3525 HG2 0.01 0.03 0.04 -0.04 1.67 1.71 1a5uE1 ARG 3525 HG3 0.03 0.03 -0.13 -0.04 1.67 1.56 1a5uE1 ARG 3525 HD2 0.03 0.03 -0.07 -0.04 3.22 3.17 1a5uE1 ARG 3525 HD3 0.07 -0.04 -0.06 -0.04 3.22 3.15 1a5uE1 VAL 3526 H -0.02 0.16 0.13 -0.55 8.24 7.97 1a5uE1 VAL 3526 HA -0.03 0.23 0.92 -0.75 4.13 4.50 1a5uE1 VAL 3526 HB -0.02 -0.06 0.09 -0.04 2.12 2.08 1a5uE1 VAL 3526 HG13 -0.02 -0.01 0.03 -0.04 0.97 0.93 1a5uE1 VAL 3526 HG23 -0.03 0.02 -0.06 -0.04 0.95 0.83 1a5uE1 VAL 3527 H -0.06 0.87 0.36 -0.55 8.24 8.86 1a5uE1 VAL 3527 HA -0.04 0.24 1.06 -0.75 4.13 4.64 1a5uE1 VAL 3527 HB -0.04 0.02 0.06 -0.04 2.12 2.12 1a5uE1 VAL 3527 HG13 -0.03 -0.00 -0.31 -0.04 0.97 0.58 1a5uE1 VAL 3527 HG23 -0.08 0.02 -0.34 -0.04 0.95 0.51 1a5uE1 PRO 3528 HA -0.09 0.42 0.85 -0.51 4.44 5.11 1a5uE1 PRO 3528 HB2 -0.04 -0.02 -0.18 -0.04 2.28 2.00 1a5uE1 PRO 3528 HB3 -0.04 0.17 0.11 -0.04 2.02 2.22 1a5uE1 PRO 3528 HG2 -0.03 -0.05 0.07 -0.04 2.03 1.98 1a5uE1 PRO 3528 HG3 -0.03 0.02 0.07 -0.04 2.03 2.05 1a5uE1 PRO 3528 HD2 -0.04 0.04 0.24 -0.04 3.68 3.88 1a5uE1 PRO 3528 HD3 -0.03 0.19 0.20 -0.04 3.65 3.96 1a5uE1 VAL 3529 H -0.13 0.84 0.09 -0.55 8.24 8.49 1a5uE1 VAL 3529 HA -0.12 0.06 0.35 -0.75 4.13 3.67 1a5uE1 VAL 3529 HB -0.04 -0.19 0.17 -0.04 2.12 2.02 1a5uE1 VAL 3529 HG13 0.10 0.04 -0.34 -0.04 0.97 0.73 1a5uE1 VAL 3529 HG23 -0.40 0.11 -0.20 -0.04 0.95 0.42 1a5uE1 PRO 3530 HA -0.01 0.17 0.41 -0.51 4.44 4.50 1a5uE1 PRO 3530 HB2 0.01 0.01 0.05 -0.04 2.28 2.30 1a5uE1 PRO 3530 HB3 -0.01 0.03 0.03 -0.04 2.02 2.03 1a5uE1 PRO 3530 HG2 0.01 0.02 0.02 -0.04 2.03 2.04 1a5uE1 PRO 3530 HG3 -0.01 0.03 0.02 -0.04 2.03 2.02 1a5uE1 PRO 3530 HD2 -0.00 0.09 0.10 -0.04 3.68 3.83 1a5uE1 PRO 3530 HD3 -0.04 0.29 0.16 -0.04 3.65 4.02