============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 80 rings ring int. center anis. iso. HIS 5 0.900 33.090 188.399 24.263 -99.200 -91.000 TRP 8 1.040 29.443 181.887 27.540 -99.200 -91.000 TRP6 8 1.020 27.233 181.378 28.223 -99.200 -91.000 PHE 15 1.000 19.107 167.032 22.787 -99.200 -91.000 TYR 43 0.840 14.426 164.516 23.963 -99.200 -91.000 HIS 45 0.900 19.496 163.350 33.361 -99.200 -91.000 PHE 72 1.000 -10.048 173.876 19.528 -99.200 -91.000 HIS 73 0.900 -11.815 178.650 16.428 -99.200 -91.000 HIS 92 0.900 -28.890 152.816 12.027 -99.200 -91.000 PHE 99 1.000 -27.559 143.233 21.140 -99.200 -91.000 HIS 100 0.900 -32.159 141.281 19.489 -99.200 -91.000 HIS 109 0.900 -34.525 143.393 29.699 -99.200 -91.000 TYR 111 0.840 -24.605 144.572 32.039 -99.200 -91.000 TRP 116 1.040 -21.033 157.564 45.095 -99.200 -91.000 TRP6 116 1.020 -20.302 159.136 43.496 -99.200 -91.000 PHE 131 1.000 -16.287 178.211 28.312 -99.200 -91.000 HIS 146 0.900 -23.574 164.450 49.597 -99.200 -91.000 TYR 163 0.840 -24.622 165.721 27.126 -99.200 -91.000 TYR 164 0.840 -21.798 172.336 29.111 -99.200 -91.000 TRP 180 1.040 9.729 164.326 10.862 -99.200 -91.000 TRP6 180 1.020 11.074 164.440 12.808 -99.200 -91.000 TYR 196 0.840 -14.134 168.146 28.461 -99.200 -91.000 TYR 209 0.840 -17.228 150.493 36.791 -99.200 -91.000 TRP 211 1.040 -22.447 149.941 26.887 -99.200 -91.000 TRP6 211 1.020 -22.548 148.114 25.395 -99.200 -91.000 TYR 222 0.840 -13.773 146.424 24.503 -99.200 -91.000 PHE 229 1.000 1.634 142.290 28.780 -99.200 -91.000 PHE 232 1.000 -0.501 141.470 17.170 -99.200 -91.000 TRP 239 1.040 -2.424 133.183 9.981 -99.200 -91.000 TRP6 239 1.020 -3.127 134.947 8.574 -99.200 -91.000 PHE 242 1.000 -9.962 131.351 9.700 -99.200 -91.000 PHE 250 1.000 -12.828 145.420 11.060 -99.200 -91.000 TRP 255 1.040 -16.353 155.079 15.016 -99.200 -91.000 TRP6 255 1.020 -17.197 153.323 13.677 -99.200 -91.000 TYR 273 0.840 -30.396 141.522 25.250 -99.200 -91.000 TYR 274 0.840 -25.993 143.021 26.884 -99.200 -91.000 TYR 275 0.840 -26.934 149.249 32.240 -99.200 -91.000 TRP 279 1.040 -30.646 151.389 36.448 -99.200 -91.000 TRP6 279 1.020 -30.320 153.521 37.421 -99.200 -91.000 HIS 280 0.900 -34.887 148.901 29.594 -99.200 -91.000 PHE 282 1.000 -28.679 157.457 33.735 -99.200 -91.000 HIS 289 0.900 -30.489 166.070 26.873 -99.200 -91.000 TYR 302 0.840 -18.744 172.490 17.767 -99.200 -91.000 TYR 326 0.840 -25.312 145.778 6.772 -99.200 -91.000 PHE 328 1.000 -17.171 137.905 6.286 -99.200 -91.000 TYR 336 0.840 -27.181 140.032 8.643 -99.200 -91.000 PHE 339 1.000 -18.162 137.729 11.365 -99.200 -91.000 HIS 346 0.900 -9.256 139.141 17.455 -99.200 -91.000 PHE 353 1.000 -6.998 141.660 13.482 -99.200 -91.000 PHE 364 1.000 -14.996 142.865 5.001 -99.200 -91.000 HIS 372 0.900 -19.501 156.344 0.422 -99.200 -91.000 TYR 389 0.840 -3.087 138.745 0.045 -99.200 -91.000 PHE 391 1.000 -0.185 136.087 13.446 -99.200 -91.000 PHE 396 1.000 -6.413 145.134 17.456 -99.200 -91.000 HIS 399 0.900 1.969 148.244 19.378 -99.200 -91.000 TRP 406 1.040 9.227 132.036 23.796 -99.200 -91.000 TRP6 406 1.020 9.833 133.766 25.289 -99.200 -91.000 HIS 413 0.900 3.680 134.842 15.799 -99.200 -91.000 TYR 439 0.840 7.453 158.362 34.771 -99.200 -91.000 PHE 445 1.000 7.482 145.603 35.012 -99.200 -91.000 PHE 447 1.000 8.059 152.335 26.385 -99.200 -91.000 TYR 450 0.840 7.126 148.140 22.658 -99.200 -91.000 TRP 452 1.040 9.039 143.011 20.295 -99.200 -91.000 TRP6 452 1.020 9.894 144.278 18.492 -99.200 -91.000 HIS 475 0.900 2.362 158.731 39.837 -99.200 -91.000 TYR 478 0.840 1.113 146.871 31.754 -99.200 -91.000 TYR 479 0.840 2.625 149.168 40.805 -99.200 -91.000 TYR 480 0.840 9.932 146.865 39.223 -99.200 -91.000 TYR 488 0.840 9.649 139.117 30.218 -99.200 -91.000 PHE 504 1.000 18.416 138.774 10.092 -99.200 -91.000 TRP 520 1.040 20.503 152.631 13.891 -99.200 -91.000 TRP6 520 1.020 20.030 150.454 14.708 -99.200 -91.000 HIS 523 0.900 31.037 152.195 15.380 -99.200 -91.000 TRP 542 1.040 26.349 141.622 38.224 -99.200 -91.000 TRP6 542 1.020 26.205 142.667 40.334 -99.200 -91.000 HIS 556 0.900 29.564 136.211 36.072 -99.200 -91.000 TYR 558 0.840 18.599 138.708 37.739 -99.200 -91.000 PHE 564 1.000 4.503 138.471 43.507 -99.200 -91.000 HIS 570 0.900 -7.034 151.203 36.861 -99.200 -91.000 TYR 571 0.840 -3.845 154.374 30.651 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s48A1 VAL 92 HA -0.00 -0.08 0.20 -0.75 4.13 3.49 1s48A1 VAL 92 HB 0.00 -0.02 -0.08 -0.04 2.12 1.98 1s48A1 VAL 92 HG13 -0.00 -0.00 0.01 -0.04 0.97 0.94 1s48A1 VAL 92 HG23 0.00 -0.01 0.05 -0.04 0.95 0.95 1s48A1 ILE 93 H -0.01 0.11 0.08 -0.55 8.25 7.88 1s48A1 ILE 93 HA 0.01 0.21 0.95 -0.75 4.18 4.60 1s48A1 ILE 93 HB -0.01 -0.04 0.04 -0.04 1.89 1.83 1s48A1 ILE 93 HG12 -0.02 -0.03 0.02 -0.04 1.49 1.42 1s48A1 ILE 93 HG13 -0.00 0.06 -0.37 -0.04 1.21 0.86 1s48A1 ILE 93 HG23 -0.03 0.03 -0.08 -0.04 0.93 0.81 1s48A1 ILE 93 HD13 -0.08 -0.02 -0.17 -0.04 0.88 0.57 1s48A1 ARG 94 H 0.06 0.13 0.12 -0.55 8.46 8.21 1s48A1 ARG 94 HA 0.04 0.09 0.37 -0.75 4.34 4.09 1s48A1 ARG 94 HB2 0.24 0.02 0.07 -0.04 1.90 2.19 1s48A1 ARG 94 HB3 0.15 -0.10 0.05 -0.04 1.80 1.86 1s48A1 ARG 94 HG2 0.04 0.05 0.03 -0.04 1.67 1.75 1s48A1 ARG 94 HG3 0.09 0.07 0.08 -0.04 1.67 1.87 1s48A1 ARG 94 HD2 0.06 0.04 0.02 -0.04 3.22 3.30 1s48A1 ARG 94 HD3 0.22 0.02 0.02 -0.04 3.22 3.44 1s48A1 GLU 95 H 0.02 0.15 0.18 -0.55 8.60 8.40 1s48A1 GLU 95 HA 0.07 0.16 0.48 -0.75 4.29 4.24 1s48A1 GLU 95 HB2 -0.02 -0.05 0.20 -0.04 2.09 2.17 1s48A1 GLU 95 HB3 0.04 0.04 0.03 -0.04 1.99 2.07 1s48A1 GLU 95 HG2 0.00 0.01 0.11 -0.04 2.34 2.43 1s48A1 GLU 95 HG3 0.00 0.03 0.06 -0.04 2.34 2.39 1s48A1 HIS 96 H 0.08 0.12 -0.01 -0.55 8.41 8.06 1s48A1 HIS 96 HA 0.16 0.08 0.35 -0.75 4.63 4.47 1s48A1 HIS 96 HB2 0.11 0.05 0.15 -0.04 3.26 3.54 1s48A1 HIS 96 HB3 0.07 0.00 0.12 -0.04 3.20 3.35 1s48A1 HIS 96 HD2 0.07 -0.12 -0.32 -0.04 6.97 6.55 1s48A1 HIS 96 HE1 0.04 0.03 -0.01 -0.04 7.75 7.76 1s48A1 ASN 97 H 0.26 0.25 -1.23 -0.55 8.53 7.26 1s48A1 ASN 97 HA 0.10 0.20 0.96 -0.75 4.76 5.27 1s48A1 ASN 97 HB2 0.06 0.13 -0.05 -0.04 2.88 2.98 1s48A1 ASN 97 HB3 -0.09 0.00 0.06 -0.04 2.79 2.72 1s48A1 ASN 97 HD21 -0.06 0.01 -0.04 -0.04 7.03 6.91 1s48A1 ASN 97 HD22 0.02 -0.03 -0.01 -0.04 7.74 7.68 1s48A1 LYS 98 H 0.10 0.62 0.18 -0.55 8.42 8.77 1s48A1 LYS 98 HA -0.12 0.09 0.53 -0.75 4.32 4.07 1s48A1 LYS 98 HB2 0.06 0.07 0.18 -0.04 1.87 2.15 1s48A1 LYS 98 HB3 0.01 -0.02 0.06 -0.04 1.79 1.80 1s48A1 LYS 98 HG2 -0.02 -0.02 0.01 -0.04 1.46 1.39 1s48A1 LYS 98 HG3 0.03 0.18 -0.04 -0.04 1.46 1.58 1s48A1 LYS 98 HD2 0.03 -0.07 0.03 -0.04 1.69 1.64 1s48A1 LYS 98 HD3 0.01 -0.01 0.01 -0.04 1.68 1.65 1s48A1 LYS 98 HE2 -0.00 -0.03 0.01 -0.04 2.99 2.92 1s48A1 LYS 98 HE3 0.01 0.25 -0.05 -0.04 2.99 3.16 1s48A1 TRP 99 H 0.25 0.16 -0.24 -0.55 7.97 7.60 1s48A1 TRP 99 HA 0.01 0.06 0.31 -0.75 4.62 4.25 1s48A1 TRP 99 HB2 0.01 0.03 -0.01 -0.04 3.23 3.22 1s48A1 TRP 99 HB3 0.01 -0.00 0.04 -0.04 3.23 3.25 1s48A1 TRP 99 HD1 0.02 0.03 -0.24 -0.04 7.22 6.98 1s48A1 TRP 99 HE1 -0.04 0.09 0.13 -0.04 10.20 10.34 1s48A1 TRP 99 HE3 0.00 -0.00 -0.37 -0.04 7.59 7.18 1s48A1 TRP 99 HZ2 -0.02 -0.00 0.00 -0.04 7.44 7.38 1s48A1 TRP 99 HZ3 -0.00 0.02 -0.07 -0.04 7.13 7.03 1s48A1 TRP 99 HH2 -0.01 0.00 -0.02 -0.04 7.19 7.12 1s48A1 ILE 100 H -1.45 0.24 -0.49 -0.55 8.25 6.00 1s48A1 ILE 100 HA -0.93 0.03 0.31 -0.75 4.18 2.84 1s48A1 ILE 100 HB -1.44 0.00 0.09 -0.04 1.89 0.50 1s48A1 ILE 100 HG12 -0.35 0.02 -0.02 -0.04 1.49 1.09 1s48A1 ILE 100 HG13 -0.32 -0.01 -0.11 -0.04 1.21 0.72 1s48A1 ILE 100 HG23 -0.39 0.05 -0.02 -0.04 0.93 0.52 1s48A1 ILE 100 HD13 -0.43 -0.01 0.01 -0.04 0.88 0.41 1s48A1 LEU 101 H -0.26 0.35 -0.24 -0.55 8.37 7.68 1s48A1 LEU 101 HA -0.11 -0.02 0.34 -0.75 4.35 3.81 1s48A1 LEU 101 HB2 -0.06 0.13 0.10 -0.04 1.64 1.77 1s48A1 LEU 101 HB3 -0.06 -0.02 0.05 -0.04 1.64 1.57 1s48A1 LEU 101 HG -0.16 -0.02 0.15 -0.04 1.64 1.57 1s48A1 LEU 101 HD13 -0.05 -0.02 0.06 -0.04 0.93 0.88 1s48A1 LEU 101 HD23 -0.09 -0.01 0.01 -0.04 0.89 0.76 1s48A1 LYS 102 H -0.01 0.35 -0.33 -0.55 8.42 7.87 1s48A1 LYS 102 HA 0.00 0.02 0.35 -0.75 4.32 3.94 1s48A1 LYS 102 HB2 0.11 0.18 0.09 -0.04 1.87 2.20 1s48A1 LYS 102 HB3 0.06 -0.04 0.09 -0.04 1.79 1.85 1s48A1 LYS 102 HG2 0.04 -0.02 0.04 -0.04 1.46 1.48 1s48A1 LYS 102 HG3 0.07 -0.02 0.05 -0.04 1.46 1.52 1s48A1 LYS 102 HD2 0.16 0.01 0.05 -0.04 1.69 1.87 1s48A1 LYS 102 HD3 0.08 -0.01 0.02 -0.04 1.68 1.73 1s48A1 LYS 102 HE2 0.09 -0.03 -0.02 -0.04 2.99 2.98 1s48A1 LYS 102 HE3 0.08 -0.05 -0.00 -0.04 2.99 2.98 1s48A1 LYS 103 H -0.03 0.47 -0.55 -0.55 8.42 7.75 1s48A1 LYS 103 HA 0.01 0.21 0.98 -0.75 4.32 4.77 1s48A1 LYS 103 HB2 0.00 0.14 0.07 -0.04 1.87 2.04 1s48A1 LYS 103 HB3 0.03 -0.14 0.08 -0.04 1.79 1.73 1s48A1 LYS 103 HG2 0.07 -0.02 -0.04 -0.04 1.46 1.44 1s48A1 LYS 103 HG3 0.10 -0.03 -0.26 -0.04 1.46 1.24 1s48A1 LYS 103 HD2 0.22 0.01 -0.02 -0.04 1.69 1.86 1s48A1 LYS 103 HD3 0.12 -0.05 -0.01 -0.04 1.68 1.70 1s48A1 LYS 103 HE2 0.11 -0.01 -0.03 -0.04 2.99 3.02 1s48A1 LYS 103 HE3 0.20 0.01 -0.07 -0.04 2.99 3.10 1s48A1 ILE 104 H -0.05 0.29 -0.00 -0.55 8.25 7.93 1s48A1 ILE 104 HA -0.02 0.08 0.37 -0.75 4.18 3.86 1s48A1 ILE 104 HB -0.05 0.10 0.07 -0.04 1.89 1.97 1s48A1 ILE 104 HG12 -0.04 -0.06 -0.22 -0.04 1.49 1.13 1s48A1 ILE 104 HG13 -0.02 -0.00 -0.24 -0.04 1.21 0.90 1s48A1 ILE 104 HG23 -0.03 0.01 -0.16 -0.04 0.93 0.71 1s48A1 ILE 104 HD13 -0.08 -0.04 -0.11 -0.04 0.88 0.60 1s48A1 ARG 105 H -0.10 0.34 0.37 -0.55 8.46 8.53 1s48A1 ARG 105 HA -0.30 0.19 0.78 -0.75 4.34 4.25 1s48A1 ARG 105 HB2 -0.67 -0.05 -0.08 -0.04 1.90 1.07 1s48A1 ARG 105 HB3 -0.84 -0.01 0.10 -0.04 1.80 1.01 1s48A1 ARG 105 HG2 -0.12 0.26 -0.51 -0.04 1.67 1.26 1s48A1 ARG 105 HG3 -0.09 -0.18 -0.00 -0.04 1.67 1.35 1s48A1 ARG 105 HD2 -0.16 -0.04 0.03 -0.04 3.22 3.00 1s48A1 ARG 105 HD3 -0.15 0.13 0.03 -0.04 3.22 3.19 1s48A1 PHE 106 H -0.03 0.16 0.29 -0.55 8.34 8.21 1s48A1 PHE 106 HA 0.02 0.16 0.79 -0.75 4.62 4.83 1s48A1 PHE 106 HB2 0.06 -0.05 -0.02 -0.04 3.15 3.10 1s48A1 PHE 106 HB3 0.06 -0.00 0.12 -0.04 3.06 3.19 1s48A1 PHE 106 HD2 0.05 -0.05 -0.15 -0.04 7.28 7.08 1s48A1 PHE 106 HE2 0.01 -0.02 -0.05 -0.04 7.38 7.28 1s48A1 PHE 106 HZ 0.08 -0.01 -0.03 -0.04 7.32 7.32 1s48A1 GLN 107 H 0.17 0.12 0.16 -0.55 8.47 8.37 1s48A1 GLN 107 HA 0.05 0.12 0.54 -0.75 4.36 4.31 1s48A1 GLN 107 HB2 0.05 -0.01 0.15 -0.04 2.15 2.30 1s48A1 GLN 107 HB3 0.05 0.04 0.05 -0.04 2.02 2.12 1s48A1 GLN 107 HG2 0.01 0.18 0.06 -0.04 2.40 2.61 1s48A1 GLN 107 HG3 0.01 -0.02 0.16 -0.04 2.39 2.51 1s48A1 GLN 107 HE21 -0.00 -0.01 0.03 -0.04 6.97 6.94 1s48A1 GLN 107 HE22 0.00 -0.02 0.05 -0.04 7.69 7.69 1s48A1 GLY 108 H 0.02 0.23 0.19 -0.55 8.43 8.33 1s48A1 GLY 108 HA2 0.04 0.01 0.45 -0.51 4.01 4.01 1s48A1 GLY 108 HA3 0.01 0.09 0.22 -0.51 4.01 3.83 1s48A1 ASN 109 H 0.02 0.04 0.16 -0.55 8.53 8.20 1s48A1 ASN 109 HA -0.02 0.29 0.92 -0.75 4.76 5.19 1s48A1 ASN 109 HB2 0.01 0.05 -0.02 -0.04 2.88 2.88 1s48A1 ASN 109 HB3 0.00 -0.03 -0.02 -0.04 2.79 2.70 1s48A1 ASN 109 HD21 -0.08 0.06 0.04 -0.04 7.03 7.01 1s48A1 ASN 109 HD22 -0.04 -0.07 0.21 -0.04 7.74 7.80 1s48A1 LEU 110 H 0.00 -0.01 0.07 -0.55 8.37 7.88 1s48A1 LEU 110 HA -0.00 0.11 0.32 -0.75 4.35 4.03 1s48A1 LEU 110 HB2 -0.00 -0.05 0.07 -0.04 1.64 1.61 1s48A1 LEU 110 HB3 -0.00 0.01 -0.04 -0.04 1.64 1.57 1s48A1 LEU 110 HG 0.00 -0.04 0.06 -0.04 1.64 1.63 1s48A1 LEU 110 HD13 -0.00 0.01 0.01 -0.04 0.93 0.90 1s48A1 LEU 110 HD23 0.00 0.02 0.01 -0.04 0.89 0.88 1s48A1 ASN 111 H -0.01 0.05 -0.49 -0.55 8.53 7.53 1s48A1 ASN 111 HA -0.02 0.04 0.21 -0.75 4.76 4.24 1s48A1 ASN 111 HB2 -0.02 0.15 -0.10 -0.04 2.88 2.88 1s48A1 ASN 111 HB3 -0.02 -0.06 0.15 -0.04 2.79 2.82 1s48A1 ASN 111 HD21 -0.06 -0.00 -0.00 -0.04 7.03 6.93 1s48A1 ASN 111 HD22 -0.03 -0.02 -0.09 -0.04 7.74 7.56 1s48A1 THR 112 H -0.01 -0.03 -0.22 -0.55 8.28 7.47 1s48A1 THR 112 HA -0.01 0.09 0.47 -0.75 4.39 4.19 1s48A1 THR 112 HB -0.01 -0.06 -0.06 -0.04 4.32 4.15 1s48A1 THR 112 HG23 -0.01 0.00 -0.11 -0.04 1.22 1.06 1s48A1 LYS 113 H -0.01 0.06 0.15 -0.55 8.42 8.07 1s48A1 LYS 113 HA -0.01 0.30 1.00 -0.75 4.32 4.85 1s48A1 LYS 113 HB2 -0.01 -0.04 0.05 -0.04 1.87 1.83 1s48A1 LYS 113 HB3 -0.01 -0.00 0.07 -0.04 1.79 1.81 1s48A1 LYS 113 HG2 -0.01 0.05 -0.14 -0.04 1.46 1.32 1s48A1 LYS 113 HG3 -0.01 0.12 -0.14 -0.04 1.46 1.38 1s48A1 LYS 113 HD2 -0.01 -0.03 -0.01 -0.04 1.69 1.60 1s48A1 LYS 113 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.59 1s48A1 LYS 113 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.91 1s48A1 LYS 113 HE3 -0.01 0.08 -0.02 -0.04 2.99 3.00 1s48A1 LYS 114 H -0.01 0.02 -0.00 -0.55 8.42 7.88 1s48A1 LYS 114 HA -0.00 0.25 0.61 -0.75 4.32 4.42 1s48A1 LYS 114 HB2 -0.00 -0.02 0.05 -0.04 1.87 1.86 1s48A1 LYS 114 HB3 -0.00 0.02 0.07 -0.04 1.79 1.84 1s48A1 LYS 114 HG2 -0.00 0.31 -0.53 -0.04 1.46 1.19 1s48A1 LYS 114 HG3 -0.00 -0.08 -0.25 -0.04 1.46 1.08 1s48A1 LYS 114 HD2 -0.00 -0.01 -0.06 -0.04 1.69 1.58 1s48A1 LYS 114 HD3 -0.00 -0.03 -0.03 -0.04 1.68 1.58 1s48A1 LYS 114 HE2 -0.00 0.01 0.02 -0.04 2.99 2.97 1s48A1 LYS 114 HE3 -0.00 0.05 -0.01 -0.04 2.99 2.99 1s48A1 LEU 116 HA -0.01 -0.07 0.19 -0.75 4.35 3.70 1s48A1 LEU 116 HB2 -0.02 0.03 0.02 -0.04 1.64 1.63 1s48A1 LEU 116 HB3 -0.02 -0.04 0.02 -0.04 1.64 1.56 1s48A1 LEU 116 HG -0.02 -0.03 -0.19 -0.04 1.64 1.35 1s48A1 LEU 116 HD13 -0.01 0.01 -0.06 -0.04 0.93 0.83 1s48A1 LEU 116 HD23 -0.03 0.01 -0.08 -0.04 0.89 0.75 1s48A1 ASN 117 H -0.02 0.17 -0.04 -0.55 8.53 8.10 1s48A1 ASN 117 HA -0.02 0.20 0.84 -0.75 4.76 5.03 1s48A1 ASN 117 HB2 -0.01 0.01 -0.03 -0.04 2.88 2.80 1s48A1 ASN 117 HB3 -0.01 0.02 0.13 -0.04 2.79 2.90 1s48A1 ASN 117 HD21 0.00 -0.07 -0.06 -0.04 7.03 6.86 1s48A1 ASN 117 HD22 -0.01 0.15 -0.00 -0.04 7.74 7.83 1s48A1 PRO 118 HA -0.03 0.04 0.40 -0.51 4.44 4.34 1s48A1 PRO 118 HB2 -0.06 -0.00 0.10 -0.04 2.28 2.28 1s48A1 PRO 118 HB3 -0.06 0.02 0.04 -0.04 2.02 1.99 1s48A1 PRO 118 HG2 -0.08 0.03 0.01 -0.04 2.03 1.95 1s48A1 PRO 118 HG3 -0.05 0.02 -0.02 -0.04 2.03 1.94 1s48A1 PRO 118 HD2 -0.04 0.11 0.12 -0.04 3.68 3.83 1s48A1 PRO 118 HD3 -0.04 0.29 -0.48 -0.04 3.65 3.38 1s48A1 GLY 119 H -0.02 0.25 0.03 -0.55 8.43 8.15 1s48A1 GLY 119 HA2 0.03 -0.04 0.30 -0.51 4.01 3.79 1s48A1 GLY 119 HA3 0.02 0.18 0.46 -0.51 4.01 4.16 1s48A1 LYS 120 H 0.13 0.57 0.07 -0.55 8.42 8.64 1s48A1 LYS 120 HA 0.08 0.07 0.74 -0.75 4.32 4.45 1s48A1 LYS 120 HB2 0.11 -0.05 0.03 -0.04 1.87 1.91 1s48A1 LYS 120 HB3 0.29 0.00 0.02 -0.04 1.79 2.06 1s48A1 LYS 120 HG2 0.18 0.34 0.04 -0.04 1.46 1.98 1s48A1 LYS 120 HG3 0.08 -0.10 0.11 -0.04 1.46 1.50 1s48A1 LYS 120 HD2 0.03 -0.05 0.01 -0.04 1.69 1.64 1s48A1 LYS 120 HD3 -0.01 0.01 -0.04 -0.04 1.68 1.60 1s48A1 LYS 120 HE2 -0.01 0.11 -0.04 -0.04 2.99 3.01 1s48A1 LYS 120 HE3 0.00 -0.07 -0.00 -0.04 2.99 2.88 1s48A1 LEU 121 H 0.11 0.13 0.19 -0.55 8.37 8.25 1s48A1 LEU 121 HA 0.08 0.27 0.82 -0.75 4.35 4.78 1s48A1 LEU 121 HB2 0.08 0.10 0.10 -0.04 1.64 1.87 1s48A1 LEU 121 HB3 0.08 -0.10 0.14 -0.04 1.64 1.72 1s48A1 LEU 121 HG 0.03 -0.03 -0.01 -0.04 1.64 1.60 1s48A1 LEU 121 HD13 0.05 -0.01 -0.02 -0.04 0.93 0.91 1s48A1 LEU 121 HD23 0.01 0.03 -0.23 -0.04 0.89 0.66 1s48A1 SER 122 H 0.12 0.22 0.17 -0.55 8.46 8.42 1s48A1 SER 122 HA 0.63 0.11 0.41 -0.75 4.49 4.89 1s48A1 SER 122 HB2 0.23 -0.03 0.09 -0.04 3.95 4.20 1s48A1 SER 122 HB3 0.10 0.09 0.11 -0.04 3.93 4.18 1s48A1 GLU 123 H 0.11 -0.01 -0.24 -0.55 8.60 7.92 1s48A1 GLU 123 HA 0.07 0.16 0.93 -0.75 4.29 4.69 1s48A1 GLU 123 HB2 0.05 -0.05 -0.08 -0.04 2.09 1.98 1s48A1 GLU 123 HB3 0.03 0.13 -0.08 -0.04 1.99 2.03 1s48A1 GLU 123 HG2 0.04 0.03 -0.19 -0.04 2.34 2.19 1s48A1 GLU 123 HG3 0.08 -0.18 -0.30 -0.04 2.34 1.90 1s48A1 GLN 124 H 0.02 0.67 0.20 -0.55 8.47 8.81 1s48A1 GLN 124 HA 0.02 0.13 0.71 -0.75 4.36 4.47 1s48A1 GLN 124 HB2 -0.02 0.05 -0.13 -0.04 2.15 2.00 1s48A1 GLN 124 HB3 -0.01 -0.10 0.08 -0.04 2.02 1.95 1s48A1 GLN 124 HG2 -0.00 0.04 -0.03 -0.04 2.40 2.36 1s48A1 GLN 124 HG3 -0.02 0.00 -0.42 -0.04 2.39 1.91 1s48A1 GLN 124 HE21 -0.05 -0.00 -0.03 -0.04 6.97 6.84 1s48A1 GLN 124 HE22 -0.03 0.01 -0.03 -0.04 7.69 7.59 1s48A1 LEU 125 H 0.00 0.18 0.13 -0.55 8.37 8.13 1s48A1 LEU 125 HA 0.00 0.31 1.08 -0.75 4.35 4.99 1s48A1 LEU 125 HB2 0.01 -0.08 0.11 -0.04 1.64 1.63 1s48A1 LEU 125 HB3 0.00 0.05 0.02 -0.04 1.64 1.67 1s48A1 LEU 125 HG 0.01 0.14 0.00 -0.04 1.64 1.75 1s48A1 LEU 125 HD13 0.01 -0.00 -0.15 -0.04 0.93 0.75 1s48A1 LEU 125 HD23 0.01 -0.03 -0.02 -0.04 0.89 0.81 1s48A1 ASP 126 H -0.00 1.51 0.25 -0.55 8.40 9.60 1s48A1 ASP 126 HA -0.01 0.09 0.32 -0.75 4.63 4.27 1s48A1 ASP 126 HB2 -0.01 0.10 0.04 -0.04 2.71 2.80 1s48A1 ASP 126 HB3 -0.01 -0.34 -0.02 -0.04 2.70 2.29 1s48A1 ARG 127 H -0.02 0.17 0.18 -0.55 8.46 8.24 1s48A1 ARG 127 HA -0.01 0.17 0.50 -0.75 4.34 4.25 1s48A1 ARG 127 HB2 -0.02 0.03 0.14 -0.04 1.90 2.02 1s48A1 ARG 127 HB3 -0.02 0.02 0.16 -0.04 1.80 1.91 1s48A1 ARG 127 HG2 -0.02 -0.03 -0.28 -0.04 1.67 1.30 1s48A1 ARG 127 HG3 -0.02 0.02 -0.11 -0.04 1.67 1.52 1s48A1 ARG 127 HD2 -0.02 -0.02 0.04 -0.04 3.22 3.17 1s48A1 ARG 127 HD3 -0.02 0.01 -0.02 -0.04 3.22 3.15 1s48A1 GLU 128 H -0.01 -0.09 -0.35 -0.55 8.60 7.61 1s48A1 GLU 128 HA -0.01 0.27 0.81 -0.75 4.29 4.61 1s48A1 GLU 128 HB2 -0.01 -0.05 0.01 -0.04 2.09 2.00 1s48A1 GLU 128 HB3 -0.01 -0.04 0.06 -0.04 1.99 1.96 1s48A1 GLU 128 HG2 -0.01 -0.01 0.03 -0.04 2.34 2.31 1s48A1 GLU 128 HG3 -0.01 0.02 0.11 -0.04 2.34 2.42 1s48A1 GLY 129 H -0.01 0.45 -0.51 -0.55 8.43 7.82 1s48A1 GLY 129 HA2 -0.00 0.08 0.27 -0.51 4.01 3.85 1s48A1 GLY 129 HA3 -0.00 0.17 0.67 -0.51 4.01 4.34 1s48A1 ARG 130 H -0.01 -0.01 -0.34 -0.55 8.46 7.54 1s48A1 ARG 130 HA -0.00 0.12 0.38 -0.75 4.34 4.09 1s48A1 ARG 130 HB2 -0.01 -0.10 0.02 -0.04 1.90 1.77 1s48A1 ARG 130 HB3 -0.01 0.04 0.04 -0.04 1.80 1.83 1s48A1 ARG 130 HG2 -0.01 0.00 -0.04 -0.04 1.67 1.58 1s48A1 ARG 130 HG3 -0.01 0.03 -0.01 -0.04 1.67 1.64 1s48A1 ARG 130 HD2 -0.01 0.01 0.02 -0.04 3.22 3.20 1s48A1 ARG 130 HD3 -0.00 0.03 -0.05 -0.04 3.22 3.15 1s48A1 LYS 131 H -0.00 0.14 0.13 -0.55 8.42 8.13 1s48A1 LYS 131 HA 0.00 0.43 1.26 -0.75 4.32 5.25 1s48A1 LYS 131 HB2 0.01 0.01 0.04 -0.04 1.87 1.89 1s48A1 LYS 131 HB3 0.01 -0.08 0.24 -0.04 1.79 1.92 1s48A1 LYS 131 HG2 0.02 -0.02 -0.08 -0.04 1.46 1.34 1s48A1 LYS 131 HG3 0.02 0.12 -0.04 -0.04 1.46 1.52 1s48A1 LYS 131 HD2 0.03 -0.02 -0.04 -0.04 1.69 1.61 1s48A1 LYS 131 HD3 0.03 -0.01 -0.02 -0.04 1.68 1.64 1s48A1 LYS 131 HE2 0.01 -0.03 0.06 -0.04 2.99 2.99 1s48A1 LYS 131 HE3 0.02 -0.00 0.05 -0.04 2.99 3.01 1s48A1 ARG 132 H -0.00 0.11 -0.05 -0.55 8.46 7.97 1s48A1 ARG 132 HA -0.00 0.18 0.85 -0.75 4.34 4.61 1s48A1 ARG 132 HB2 -0.01 0.15 0.06 -0.04 1.90 2.06 1s48A1 ARG 132 HB3 -0.01 -0.04 0.00 -0.04 1.80 1.71 1s48A1 ARG 132 HG2 -0.02 -0.02 -0.07 -0.04 1.67 1.52 1s48A1 ARG 132 HG3 -0.01 -0.13 -0.10 -0.04 1.67 1.38 1s48A1 ARG 132 HD2 -0.02 -0.08 -0.30 -0.04 3.22 2.79 1s48A1 ARG 132 HD3 -0.03 0.28 -0.29 -0.04 3.22 3.15 1s48A1 ASN 133 H 0.01 0.10 0.16 -0.55 8.53 8.24 1s48A1 ASN 133 HA 0.04 0.11 0.66 -0.75 4.76 4.81 1s48A1 ASN 133 HB2 0.04 -0.02 0.12 -0.04 2.88 2.98 1s48A1 ASN 133 HB3 0.09 0.14 0.03 -0.04 2.79 3.00 1s48A1 ASN 133 HD21 0.04 -0.04 -0.01 -0.04 7.03 6.97 1s48A1 ASN 133 HD22 0.14 0.06 0.04 -0.04 7.74 7.94 1s48A1 ILE 134 H 0.04 0.32 0.26 -0.55 8.25 8.31 1s48A1 ILE 134 HA -0.17 0.06 0.50 -0.75 4.18 3.81 1s48A1 ILE 134 HB -0.32 -0.00 0.10 -0.04 1.89 1.63 1s48A1 ILE 134 HG12 -0.12 -0.07 -0.15 -0.04 1.49 1.11 1s48A1 ILE 134 HG13 -0.01 0.02 -0.06 -0.04 1.21 1.11 1s48A1 ILE 134 HG23 -0.80 -0.00 -0.13 -0.04 0.93 -0.04 1s48A1 ILE 134 HD13 -0.04 0.02 -0.14 -0.04 0.88 0.68 1s48A1 TYR 135 H 0.17 0.00 0.05 -0.55 8.29 7.96 1s48A1 TYR 135 HA 0.03 0.35 0.88 -0.75 4.56 5.06 1s48A1 TYR 135 HB2 0.09 -0.06 -0.05 -0.04 3.06 3.01 1s48A1 TYR 135 HB3 0.04 0.11 0.16 -0.04 2.98 3.24 1s48A1 TYR 135 HD2 0.03 0.02 -0.14 -0.04 7.15 7.01 1s48A1 TYR 135 HE2 -0.44 0.04 -0.10 -0.04 6.85 6.31 1s48A1 ASN 136 H 0.21 0.58 0.24 -0.55 8.53 9.01 1s48A1 ASN 136 HA 0.16 0.05 0.62 -0.75 4.76 4.84 1s48A1 ASN 136 HB2 0.08 0.06 0.20 -0.04 2.88 3.19 1s48A1 ASN 136 HB3 0.11 -0.23 0.03 -0.04 2.79 2.66 1s48A1 ASN 136 HD21 0.12 0.49 0.06 -0.04 7.03 7.66 1s48A1 ASN 136 HD22 0.04 -0.02 0.01 -0.04 7.74 7.73 1s48A1 HIS 137 H 0.23 0.18 0.17 -0.55 8.41 8.45 1s48A1 HIS 137 HA 0.09 0.13 0.30 -0.75 4.63 4.40 1s48A1 HIS 137 HB2 0.07 0.08 0.17 -0.04 3.26 3.55 1s48A1 HIS 137 HB3 0.06 -0.10 0.22 -0.04 3.20 3.34 1s48A1 HIS 137 HD2 0.04 -0.03 -0.00 -0.04 6.97 6.93 1s48A1 HIS 137 HE1 0.03 0.04 -0.01 -0.04 7.75 7.76 1s48A1 GLN 138 H 0.10 0.09 0.07 -0.55 8.47 8.18 1s48A1 GLN 138 HA -0.17 0.09 0.38 -0.75 4.36 3.91 1s48A1 GLN 138 HB2 0.02 -0.10 0.15 -0.04 2.15 2.17 1s48A1 GLN 138 HB3 -0.02 0.10 0.06 -0.04 2.02 2.12 1s48A1 GLN 138 HG2 0.09 -0.03 0.18 -0.04 2.40 2.60 1s48A1 GLN 138 HG3 0.05 0.03 0.11 -0.04 2.39 2.54 1s48A1 GLN 138 HE21 0.10 0.02 0.01 -0.04 6.97 7.07 1s48A1 GLN 138 HE22 0.09 -0.03 0.04 -0.04 7.69 7.75 1s48A1 ILE 139 H 0.01 -0.01 -0.18 -0.55 8.25 7.52 1s48A1 ILE 139 HA -0.04 0.03 0.36 -0.75 4.18 3.78 1s48A1 ILE 139 HB -0.00 0.02 0.08 -0.04 1.89 1.95 1s48A1 ILE 139 HG12 -0.04 0.03 0.02 -0.04 1.49 1.46 1s48A1 ILE 139 HG13 -0.00 -0.20 0.06 -0.04 1.21 1.03 1s48A1 ILE 139 HG23 -0.08 0.04 -0.11 -0.04 0.93 0.75 1s48A1 ILE 139 HD13 -0.08 0.03 -0.01 -0.04 0.88 0.78 1s48A1 GLY 140 H 0.02 0.60 -0.08 -0.55 8.43 8.43 1s48A1 GLY 140 HA2 -0.06 -0.00 0.39 -0.51 4.01 3.83 1s48A1 GLY 140 HA3 0.01 -0.00 0.34 -0.51 4.01 3.85 1s48A1 THR 141 H -0.10 0.59 -0.17 -0.55 8.28 8.06 1s48A1 THR 141 HA -0.07 0.01 0.43 -0.75 4.39 4.01 1s48A1 THR 141 HB -0.17 0.03 0.14 -0.04 4.32 4.28 1s48A1 THR 141 HG23 -0.10 -0.04 -0.05 -0.04 1.22 0.99 1s48A1 ILE 142 H -0.07 0.54 0.01 -0.55 8.25 8.18 1s48A1 ILE 142 HA -0.05 -0.04 0.29 -0.75 4.18 3.63 1s48A1 ILE 142 HB -0.04 0.17 0.19 -0.04 1.89 2.16 1s48A1 ILE 142 HG12 -0.05 -0.06 0.02 -0.04 1.49 1.36 1s48A1 ILE 142 HG13 -0.06 0.16 0.07 -0.04 1.21 1.33 1s48A1 ILE 142 HG23 -0.03 -0.03 0.10 -0.04 0.93 0.93 1s48A1 ILE 142 HD13 -0.03 -0.03 -0.07 -0.04 0.88 0.71 1s48A1 SER 144 HA -0.00 0.10 0.45 -0.75 4.49 4.28 1s48A1 SER 144 HB2 -0.04 0.04 0.14 -0.04 3.95 4.05 1s48A1 SER 144 HB3 -0.04 -0.11 0.11 -0.04 3.93 3.85 1s48A1 SER 145 H -0.03 0.44 -1.94 -0.55 8.46 6.39 1s48A1 SER 145 HA -0.03 -0.08 0.43 -0.75 4.49 4.06 1s48A1 SER 145 HB2 -0.02 0.15 0.28 -0.04 3.95 4.32 1s48A1 SER 145 HB3 -0.03 -0.18 0.05 -0.04 3.93 3.72 1s48A1 ALA 146 H -0.00 0.27 0.19 -0.55 8.40 8.31 1s48A1 ALA 146 HA 0.00 0.02 0.54 -0.75 4.34 4.14 1s48A1 ALA 146 HB3 0.03 -0.06 0.11 -0.04 1.41 1.45 1s48A1 GLY 147 H 0.03 -0.11 0.08 -0.55 8.43 7.88 1s48A1 GLY 147 HA2 0.03 0.29 0.31 -0.51 4.01 4.13 1s48A1 GLY 147 HA3 0.04 -0.18 0.39 -0.51 4.01 3.75 1s48A1 ILE 148 H 0.05 0.36 -0.81 -0.55 8.25 7.30 1s48A1 ILE 148 HA 0.12 0.31 0.77 -0.75 4.18 4.62 1s48A1 ILE 148 HB 0.03 0.15 0.01 -0.04 1.89 2.04 1s48A1 ILE 148 HG12 0.18 -0.03 -0.11 -0.04 1.49 1.49 1s48A1 ILE 148 HG13 0.11 -0.20 -0.15 -0.04 1.21 0.92 1s48A1 ILE 148 HG23 0.02 0.00 -0.24 -0.04 0.93 0.67 1s48A1 ILE 148 HD13 0.06 0.00 -0.13 -0.04 0.88 0.77 1s48A1 ARG 149 H 0.08 0.54 0.27 -0.55 8.46 8.80 1s48A1 ARG 149 HA 0.09 0.13 0.78 -0.75 4.34 4.59 1s48A1 ARG 149 HB2 0.08 0.04 0.28 -0.04 1.90 2.26 1s48A1 ARG 149 HB3 0.09 -0.10 0.12 -0.04 1.80 1.88 1s48A1 ARG 149 HG2 0.06 -0.02 -0.13 -0.04 1.67 1.55 1s48A1 ARG 149 HG3 0.08 0.18 0.06 -0.04 1.67 1.95 1s48A1 ARG 149 HD2 0.05 -0.08 -0.01 -0.04 3.22 3.14 1s48A1 ARG 149 HD3 0.07 0.25 0.09 -0.04 3.22 3.58 1s48A1 LEU 150 H 0.06 0.36 0.18 -0.55 8.37 8.43 1s48A1 LEU 150 HA -0.09 0.06 0.32 -0.75 4.35 3.89 1s48A1 LEU 150 HB2 -0.18 -0.03 0.12 -0.04 1.64 1.51 1s48A1 LEU 150 HB3 -1.06 0.01 0.01 -0.04 1.64 0.56 1s48A1 LEU 150 HG -0.08 0.15 0.15 -0.04 1.64 1.82 1s48A1 LEU 150 HD13 -0.46 0.00 0.06 -0.04 0.93 0.49 1s48A1 LEU 150 HD23 -0.24 -0.00 0.01 -0.04 0.89 0.61 1s48A1 GLU 151 H 0.11 0.00 -0.27 -0.55 8.60 7.89 1s48A1 GLU 151 HA 0.05 0.09 0.37 -0.75 4.29 4.04 1s48A1 GLU 151 HB2 0.08 0.06 -0.06 -0.04 2.09 2.13 1s48A1 GLU 151 HB3 0.04 0.02 0.09 -0.04 1.99 2.10 1s48A1 GLU 151 HG2 0.42 -0.06 0.13 -0.04 2.34 2.78 1s48A1 GLU 151 HG3 0.29 0.00 0.10 -0.04 2.34 2.69 1s48A1 LYS 152 H 0.10 0.63 -0.36 -0.55 8.42 8.23 1s48A1 LYS 152 HA 0.18 0.14 0.70 -0.75 4.32 4.58 1s48A1 LYS 152 HB2 0.10 -0.00 0.02 -0.04 1.87 1.95 1s48A1 LYS 152 HB3 0.11 0.14 0.05 -0.04 1.79 2.05 1s48A1 LYS 152 HG2 0.08 -0.20 -0.01 -0.04 1.46 1.29 1s48A1 LYS 152 HG3 0.06 0.18 0.10 -0.04 1.46 1.77 1s48A1 LYS 152 HD2 0.00 0.05 -0.14 -0.04 1.69 1.56 1s48A1 LYS 152 HD3 0.02 -0.13 -0.06 -0.04 1.68 1.47 1s48A1 LYS 152 HE2 0.02 -0.03 0.04 -0.04 2.99 2.97 1s48A1 LYS 152 HE3 0.02 0.25 0.06 -0.04 2.99 3.27 1s48A1 LEU 153 H 0.14 0.43 -0.20 -0.55 8.37 8.19 1s48A1 LEU 153 HA 0.05 -0.02 0.37 -0.75 4.35 4.00 1s48A1 LEU 153 HB2 0.08 0.10 0.13 -0.04 1.64 1.90 1s48A1 LEU 153 HB3 -0.00 -0.07 -0.05 -0.04 1.64 1.47 1s48A1 LEU 153 HG 0.02 0.03 0.05 -0.04 1.64 1.70 1s48A1 LEU 153 HD13 -0.01 0.02 -0.03 -0.04 0.93 0.87 1s48A1 LEU 153 HD23 -0.02 -0.03 -0.15 -0.04 0.89 0.65 1s48A1 PRO 154 HA -1.57 0.17 0.28 -0.51 4.44 2.81 1s48A1 PRO 154 HB2 -0.25 -0.11 0.11 -0.04 2.28 2.00 1s48A1 PRO 154 HB3 -0.48 -0.12 -0.22 -0.04 2.02 1.16 1s48A1 PRO 154 HG2 -0.05 -0.13 0.02 -0.04 2.03 1.83 1s48A1 PRO 154 HG3 0.08 0.15 0.00 -0.04 2.03 2.22 1s48A1 PRO 154 HD2 0.01 -0.05 0.17 -0.04 3.68 3.78 1s48A1 PRO 154 HD3 0.27 0.82 0.24 -0.04 3.65 4.94 1s48A1 ILE 155 H -0.45 0.75 0.32 -0.55 8.25 8.32 1s48A1 ILE 155 HA -0.25 0.16 0.78 -0.75 4.18 4.12 1s48A1 ILE 155 HB -0.11 -0.08 -0.50 -0.04 1.89 1.16 1s48A1 ILE 155 HG12 -0.04 0.01 -0.25 -0.04 1.49 1.18 1s48A1 ILE 155 HG13 -0.07 0.03 -0.26 -0.04 1.21 0.86 1s48A1 ILE 155 HG23 -0.01 0.07 -0.10 -0.04 0.93 0.85 1s48A1 ILE 155 HD13 -0.07 -0.01 -0.47 -0.04 0.88 0.30 1s48A1 VAL 156 H -0.14 0.53 0.22 -0.55 8.24 8.30 1s48A1 VAL 156 HA -0.01 0.22 0.82 -0.75 4.13 4.40 1s48A1 VAL 156 HB 0.04 0.16 -0.01 -0.04 2.12 2.27 1s48A1 VAL 156 HG13 0.06 0.01 -0.37 -0.04 0.97 0.62 1s48A1 VAL 156 HG23 -0.04 -0.01 -0.33 -0.04 0.95 0.53 1s48A1 ARG 157 H -0.00 0.19 0.21 -0.55 8.46 8.31 1s48A1 ARG 157 HA -0.02 0.15 0.82 -0.75 4.34 4.53 1s48A1 ARG 157 HB2 -0.01 -0.02 0.09 -0.04 1.90 1.93 1s48A1 ARG 157 HB3 -0.01 0.03 0.09 -0.04 1.80 1.87 1s48A1 ARG 157 HG2 -0.03 -0.00 -0.06 -0.04 1.67 1.54 1s48A1 ARG 157 HG3 -0.04 0.02 -0.06 -0.04 1.67 1.55 1s48A1 ARG 157 HD2 -0.05 0.05 -0.03 -0.04 3.22 3.16 1s48A1 ARG 157 HD3 -0.02 -0.01 0.00 -0.04 3.22 3.15 1s48A1 ALA 158 H -0.00 0.31 0.31 -0.55 8.40 8.47 1s48A1 ALA 158 HA 0.01 0.23 0.78 -0.75 4.34 4.61 1s48A1 ALA 158 HB3 0.02 -0.02 0.07 -0.04 1.41 1.43 1s48A1 GLN 159 H 0.03 0.56 0.11 -0.55 8.47 8.62 1s48A1 GLN 159 HA 0.02 0.03 0.47 -0.75 4.36 4.12 1s48A1 GLN 159 HB2 0.05 -0.01 0.12 -0.04 2.15 2.27 1s48A1 GLN 159 HB3 0.03 -0.11 0.02 -0.04 2.02 1.93 1s48A1 GLN 159 HG2 0.03 0.03 -0.12 -0.04 2.40 2.30 1s48A1 GLN 159 HG3 0.03 0.19 -0.27 -0.04 2.39 2.30 1s48A1 GLN 159 HE21 0.03 -0.00 -0.10 -0.04 6.97 6.85 1s48A1 GLN 159 HE22 0.04 0.07 -0.32 -0.04 7.69 7.44 1s48A1 THR 160 H 0.00 0.22 0.23 -0.55 8.28 8.18 1s48A1 THR 160 HA -0.02 0.15 0.49 -0.75 4.39 4.26 1s48A1 THR 160 HB -0.02 -0.03 0.09 -0.04 4.32 4.32 1s48A1 THR 160 HG23 -0.08 -0.01 0.05 -0.04 1.22 1.14 1s48A1 ASP 161 H 0.02 0.01 -0.30 -0.55 8.40 7.58 1s48A1 ASP 161 HA -0.01 0.10 0.42 -0.75 4.63 4.39 1s48A1 ASP 161 HB2 0.01 -0.02 0.10 -0.04 2.71 2.76 1s48A1 ASP 161 HB3 0.01 0.08 0.09 -0.04 2.70 2.84 1s48A1 THR 162 H -0.01 0.17 0.20 -0.55 8.28 8.09 1s48A1 THR 162 HA 0.13 0.13 0.43 -0.75 4.39 4.33 1s48A1 THR 162 HB -0.06 -0.01 0.14 -0.04 4.32 4.36 1s48A1 THR 162 HG23 -0.38 0.01 -0.10 -0.04 1.22 0.71 1s48A1 LYS 163 H -0.02 0.09 -0.09 -0.55 8.42 7.85 1s48A1 LYS 163 HA -0.03 0.09 0.37 -0.75 4.32 4.00 1s48A1 LYS 163 HB2 0.00 0.05 0.09 -0.04 1.87 1.98 1s48A1 LYS 163 HB3 0.01 -0.08 0.08 -0.04 1.79 1.76 1s48A1 LYS 163 HG2 0.02 0.02 -0.05 -0.04 1.46 1.41 1s48A1 LYS 163 HG3 0.02 0.05 -0.44 -0.04 1.46 1.05 1s48A1 LYS 163 HD2 0.02 -0.00 -0.03 -0.04 1.69 1.63 1s48A1 LYS 163 HD3 0.01 0.00 -0.01 -0.04 1.68 1.65 1s48A1 LYS 163 HE2 0.02 0.01 -0.04 -0.04 2.99 2.94 1s48A1 LYS 163 HE3 0.02 0.01 -0.08 -0.04 2.99 2.89 1s48A1 THR 164 H 0.04 0.10 -0.23 -0.55 8.28 7.64 1s48A1 THR 164 HA 0.04 0.08 0.54 -0.75 4.39 4.30 1s48A1 THR 164 HB 0.05 0.05 0.03 -0.04 4.32 4.40 1s48A1 THR 164 HG23 0.03 -0.00 -0.03 -0.04 1.22 1.18 1s48A1 PHE 165 H 0.18 0.39 -0.19 -0.55 8.34 8.17 1s48A1 PHE 165 HA 0.04 0.09 0.38 -0.75 4.62 4.38 1s48A1 PHE 165 HB2 0.02 0.15 -0.03 -0.04 3.15 3.26 1s48A1 PHE 165 HB3 -0.03 -0.07 0.16 -0.04 3.06 3.08 1s48A1 PHE 165 HD2 0.06 0.00 -0.03 -0.04 7.28 7.27 1s48A1 PHE 165 HE2 0.15 -0.09 -0.18 -0.04 7.38 7.21 1s48A1 PHE 165 HZ 0.14 0.21 -0.24 -0.04 7.32 7.39 1s48A1 HIS 166 H 0.05 0.63 -0.27 -0.55 8.41 8.28 1s48A1 HIS 166 HA -0.36 -0.00 0.49 -0.75 4.63 4.00 1s48A1 HIS 166 HB2 -0.02 0.22 0.14 -0.04 3.26 3.57 1s48A1 HIS 166 HB3 -0.07 -0.03 -0.04 -0.04 3.20 3.01 1s48A1 HIS 166 HD2 -0.26 -0.03 -0.11 -0.04 6.97 6.52 1s48A1 HIS 166 HE1 0.05 -0.00 -0.03 -0.04 7.75 7.73 1s48A1 GLU 167 H 0.05 0.29 -0.08 -0.55 8.60 8.32 1s48A1 GLU 167 HA -0.00 0.01 0.39 -0.75 4.29 3.93 1s48A1 GLU 167 HB2 0.02 0.10 0.11 -0.04 2.09 2.29 1s48A1 GLU 167 HB3 0.01 -0.01 0.08 -0.04 1.99 2.03 1s48A1 GLU 167 HG2 0.03 -0.03 0.07 -0.04 2.34 2.37 1s48A1 GLU 167 HG3 0.04 0.22 0.27 -0.04 2.34 2.83 1s48A1 ALA 168 H -0.02 0.43 -0.58 -0.55 8.40 7.69 1s48A1 ALA 168 HA -0.01 0.02 0.35 -0.75 4.34 3.95 1s48A1 ALA 168 HB3 0.01 0.09 0.11 -0.04 1.41 1.57 1s48A1 ILE 169 H -0.22 0.38 0.02 -0.55 8.25 7.88 1s48A1 ILE 169 HA -0.16 -0.06 0.42 -0.75 4.18 3.62 1s48A1 ILE 169 HB -0.30 0.08 0.17 -0.04 1.89 1.81 1s48A1 ILE 169 HG12 -0.20 -0.04 -0.00 -0.04 1.49 1.21 1s48A1 ILE 169 HG13 -0.50 0.19 0.11 -0.04 1.21 0.96 1s48A1 ILE 169 HG23 -0.50 -0.01 -0.15 -0.04 0.93 0.23 1s48A1 ILE 169 HD13 -0.29 -0.02 -0.06 -0.04 0.88 0.47 1s48A1 ARG 170 H -0.14 0.64 -0.14 -0.55 8.46 8.27 1s48A1 ARG 170 HA -0.14 -0.02 0.38 -0.75 4.34 3.81 1s48A1 ARG 170 HB2 -0.07 0.08 0.11 -0.04 1.90 1.98 1s48A1 ARG 170 HB3 -0.06 0.01 -0.04 -0.04 1.80 1.67 1s48A1 ARG 170 HG2 -0.11 -0.01 0.02 -0.04 1.67 1.53 1s48A1 ARG 170 HG3 -0.13 -0.03 -0.00 -0.04 1.67 1.47 1s48A1 ARG 170 HD2 -0.05 0.02 -0.02 -0.04 3.22 3.13 1s48A1 ARG 170 HD3 -0.06 -0.05 -0.03 -0.04 3.22 3.04 1s48A1 ASP 171 H -0.06 0.47 -0.26 -0.55 8.40 8.01 1s48A1 ASP 171 HA -0.03 0.10 0.66 -0.75 4.63 4.60 1s48A1 ASP 171 HB2 -0.02 0.10 0.16 -0.04 2.71 2.91 1s48A1 ASP 171 HB3 -0.01 -0.08 0.07 -0.04 2.70 2.65 1s48A1 LYS 172 H -0.06 0.24 -0.19 -0.55 8.42 7.85 1s48A1 LYS 172 HA -0.03 0.25 1.02 -0.75 4.32 4.82 1s48A1 LYS 172 HB2 -0.02 -0.04 0.09 -0.04 1.87 1.86 1s48A1 LYS 172 HB3 -0.00 -0.05 -0.04 -0.04 1.79 1.66 1s48A1 LYS 172 HG2 0.00 0.13 -0.11 -0.04 1.46 1.44 1s48A1 LYS 172 HG3 -0.00 -0.02 -0.27 -0.04 1.46 1.13 1s48A1 LYS 172 HD2 0.03 -0.05 -0.04 -0.04 1.69 1.58 1s48A1 LYS 172 HD3 0.03 -0.04 -0.03 -0.04 1.68 1.60 1s48A1 LYS 172 HE2 0.02 0.02 -0.04 -0.04 2.99 2.96 1s48A1 LYS 172 HE3 0.02 0.01 -0.07 -0.04 2.99 2.91 1s48A1 ILE 173 H -0.08 0.13 0.22 -0.55 8.25 7.97 1s48A1 ILE 173 HA -0.05 0.14 0.48 -0.75 4.18 3.99 1s48A1 ILE 173 HB -0.21 -0.01 0.14 -0.04 1.89 1.77 1s48A1 ILE 173 HG12 0.00 0.06 -0.02 -0.04 1.49 1.49 1s48A1 ILE 173 HG13 -0.03 -0.04 0.05 -0.04 1.21 1.16 1s48A1 ILE 173 HG23 -0.11 -0.02 -0.10 -0.04 0.93 0.66 1s48A1 ILE 173 HD13 0.05 -0.03 -0.04 -0.04 0.88 0.82 1s48A1 ASP 174 H -0.14 0.39 -0.12 -0.55 8.40 7.98 1s48A1 ASP 174 HA -0.14 -0.02 0.46 -0.75 4.63 4.17 1s48A1 ASP 174 HB2 -0.18 -0.12 0.02 -0.04 2.71 2.39 1s48A1 ASP 174 HB3 -0.10 0.26 0.23 -0.04 2.70 3.05 1s48A1 LYS 175 H -0.07 0.40 0.30 -0.55 8.42 8.49 1s48A1 LYS 175 HA -0.04 -0.04 0.49 -0.75 4.32 3.98 1s48A1 LYS 175 HB2 -0.04 0.02 0.06 -0.04 1.87 1.87 1s48A1 LYS 175 HB3 -0.04 0.07 -0.09 -0.04 1.79 1.68 1s48A1 LYS 175 HG2 -0.05 0.07 -0.35 -0.04 1.46 1.09 1s48A1 LYS 175 HG3 -0.05 -0.03 -0.05 -0.04 1.46 1.30 1s48A1 LYS 175 HD2 -0.05 -0.12 -0.04 -0.04 1.69 1.44 1s48A1 LYS 175 HD3 -0.05 0.08 0.06 -0.04 1.68 1.73 1s48A1 LYS 175 HE2 -0.06 -0.01 0.01 -0.04 2.99 2.88 1s48A1 LYS 175 HE3 -0.05 -0.02 0.01 -0.04 2.99 2.88 1s48A1 SER 176 H -0.03 0.05 0.13 -0.55 8.46 8.06 1s48A1 SER 176 HA -0.03 0.05 0.57 -0.75 4.49 4.32 1s48A1 SER 176 HB2 -0.02 0.05 0.12 -0.04 3.95 4.05 1s48A1 SER 176 HB3 -0.02 -0.05 0.12 -0.04 3.93 3.93 1s48A1 GLU 177 H -0.03 0.01 0.18 -0.55 8.60 8.22 1s48A1 GLU 177 HA -0.05 0.26 0.66 -0.75 4.29 4.41 1s48A1 GLU 177 HB2 -0.03 -0.13 0.18 -0.04 2.09 2.07 1s48A1 GLU 177 HB3 -0.04 0.02 0.04 -0.04 1.99 1.97 1s48A1 GLU 177 HG2 -0.05 0.22 0.12 -0.04 2.34 2.60 1s48A1 GLU 177 HG3 -0.03 -0.03 0.11 -0.04 2.34 2.35 1s48A1 ASN 178 H -0.08 0.25 0.15 -0.55 8.53 8.31 1s48A1 ASN 178 HA -0.06 -0.05 0.40 -0.75 4.76 4.30 1s48A1 ASN 178 HB2 -0.10 0.03 0.15 -0.04 2.88 2.91 1s48A1 ASN 178 HB3 -0.11 0.05 0.07 -0.04 2.79 2.75 1s48A1 ASN 178 HD21 -0.15 -0.04 0.14 -0.04 7.03 6.94 1s48A1 ASN 178 HD22 -0.16 0.25 0.25 -0.04 7.74 8.04 1s48A1 ARG 179 H -0.03 0.04 0.21 -0.55 8.46 8.13 1s48A1 ARG 179 HA -0.01 0.00 0.49 -0.75 4.34 4.07 1s48A1 ARG 179 HB2 -0.00 -0.01 0.16 -0.04 1.90 2.00 1s48A1 ARG 179 HB3 0.01 -0.01 0.10 -0.04 1.80 1.86 1s48A1 ARG 179 HG2 0.01 0.03 -0.13 -0.04 1.67 1.54 1s48A1 ARG 179 HG3 0.00 -0.01 0.08 -0.04 1.67 1.70 1s48A1 ARG 179 HD2 0.01 -0.04 0.00 -0.04 3.22 3.15 1s48A1 ARG 179 HD3 0.01 -0.01 0.03 -0.04 3.22 3.20 1s48A1 GLN 180 H 0.00 0.12 0.20 -0.55 8.47 8.25 1s48A1 GLN 180 HA -0.02 0.46 0.85 -0.75 4.36 4.89 1s48A1 GLN 180 HB2 0.04 -0.14 0.03 -0.04 2.15 2.03 1s48A1 GLN 180 HB3 -0.06 0.01 0.01 -0.04 2.02 1.93 1s48A1 GLN 180 HG2 -0.06 0.14 -0.50 -0.04 2.40 1.94 1s48A1 GLN 180 HG3 -0.02 0.19 -0.42 -0.04 2.39 2.10 1s48A1 GLN 180 HE21 -0.00 -0.19 0.02 -0.04 6.97 6.75 1s48A1 GLN 180 HE22 -0.11 0.62 0.13 -0.04 7.69 8.30 1s48A1 ASN 181 H -0.01 0.42 0.19 -0.55 8.53 8.58 1s48A1 ASN 181 HA 0.02 0.05 0.43 -0.75 4.76 4.50 1s48A1 ASN 181 HB2 0.04 -0.10 0.04 -0.04 2.88 2.81 1s48A1 ASN 181 HB3 0.04 0.06 0.10 -0.04 2.79 2.94 1s48A1 ASN 181 HD21 0.02 0.09 -0.07 -0.04 7.03 7.03 1s48A1 ASN 181 HD22 0.08 -0.09 -0.11 -0.04 7.74 7.58 1s48A1 PRO 182 HA 0.03 0.12 0.46 -0.51 4.44 4.54 1s48A1 PRO 182 HB2 0.03 -0.10 0.17 -0.04 2.28 2.33 1s48A1 PRO 182 HB3 0.02 0.04 0.10 -0.04 2.02 2.14 1s48A1 PRO 182 HG2 0.02 0.04 0.12 -0.04 2.03 2.16 1s48A1 PRO 182 HG3 0.02 0.09 0.16 -0.04 2.03 2.25 1s48A1 PRO 182 HD2 0.03 0.08 0.19 -0.04 3.68 3.94 1s48A1 PRO 182 HD3 0.02 0.19 0.29 -0.04 3.65 4.10 1s48A1 GLU 183 H 0.03 0.17 -0.01 -0.55 8.60 8.23 1s48A1 GLU 183 HA 0.03 0.11 0.56 -0.75 4.29 4.24 1s48A1 GLU 183 HB2 0.07 0.08 0.01 -0.04 2.09 2.21 1s48A1 GLU 183 HB3 0.06 -0.04 0.14 -0.04 1.99 2.11 1s48A1 GLU 183 HG2 0.04 -0.01 0.06 -0.04 2.34 2.39 1s48A1 GLU 183 HG3 0.05 0.05 0.02 -0.04 2.34 2.42 1s48A1 LEU 184 H -0.06 0.37 -0.62 -0.55 8.37 7.52 1s48A1 LEU 184 HA -0.35 0.04 0.24 -0.75 4.35 3.53 1s48A1 LEU 184 HB2 -0.20 0.13 0.06 -0.04 1.64 1.58 1s48A1 LEU 184 HB3 -0.44 -0.00 0.03 -0.04 1.64 1.18 1s48A1 LEU 184 HG -0.32 0.02 0.06 -0.04 1.64 1.35 1s48A1 LEU 184 HD13 -0.57 0.02 -0.09 -0.04 0.93 0.24 1s48A1 LEU 184 HD23 -0.98 -0.02 -0.03 -0.04 0.89 -0.18 1s48A1 HIS 185 H -0.09 0.24 -0.19 -0.55 8.41 7.83 1s48A1 HIS 185 HA -0.11 0.15 0.47 -0.75 4.63 4.39 1s48A1 HIS 185 HB2 -0.05 0.01 0.05 -0.04 3.26 3.23 1s48A1 HIS 185 HB3 -0.07 0.02 0.04 -0.04 3.20 3.15 1s48A1 HIS 185 HD2 -0.06 0.08 0.00 -0.04 6.97 6.94 1s48A1 HIS 185 HE1 -0.09 0.00 -0.23 -0.04 7.75 7.39 1s48A1 ASN 186 H 0.03 0.17 -0.26 -0.55 8.53 7.92 1s48A1 ASN 186 HA 0.05 0.09 0.54 -0.75 4.76 4.69 1s48A1 ASN 186 HB2 0.05 0.05 0.21 -0.04 2.88 3.15 1s48A1 ASN 186 HB3 0.06 -0.01 0.02 -0.04 2.79 2.83 1s48A1 ASN 186 HD21 0.03 0.01 0.00 -0.04 7.03 7.04 1s48A1 ASN 186 HD22 0.04 -0.04 0.06 -0.04 7.74 7.75 1s48A1 LYS 187 H 0.03 0.77 0.07 -0.55 8.42 8.73 1s48A1 LYS 187 HA 0.15 -0.03 0.37 -0.75 4.32 4.06 1s48A1 LYS 187 HB2 0.12 0.13 -0.00 -0.04 1.87 2.08 1s48A1 LYS 187 HB3 0.37 -0.00 0.03 -0.04 1.79 2.15 1s48A1 LYS 187 HG2 0.20 -0.06 0.00 -0.04 1.46 1.57 1s48A1 LYS 187 HG3 0.13 0.04 0.04 -0.04 1.46 1.63 1s48A1 LYS 187 HD2 0.41 0.05 -0.05 -0.04 1.69 2.06 1s48A1 LYS 187 HD3 0.19 -0.03 -0.03 -0.04 1.68 1.76 1s48A1 LYS 187 HE2 0.12 -0.10 -0.07 -0.04 2.99 2.91 1s48A1 LYS 187 HE3 0.21 0.03 -0.23 -0.04 2.99 2.95 1s48A1 LEU 188 H -0.11 0.28 -0.52 -0.55 8.37 7.48 1s48A1 LEU 188 HA -0.14 0.14 0.50 -0.75 4.35 4.09 1s48A1 LEU 188 HB2 -0.15 -0.03 0.14 -0.04 1.64 1.56 1s48A1 LEU 188 HB3 -0.11 -0.03 -0.07 -0.04 1.64 1.39 1s48A1 LEU 188 HG -0.48 0.16 -0.04 -0.04 1.64 1.24 1s48A1 LEU 188 HD13 -0.30 -0.02 -0.14 -0.04 0.93 0.42 1s48A1 LEU 188 HD23 -0.18 -0.03 -0.26 -0.04 0.89 0.38 1s48A1 LEU 189 H -0.01 0.45 -0.15 -0.55 8.37 8.11 1s48A1 LEU 189 HA -0.03 0.04 0.42 -0.75 4.35 4.02 1s48A1 LEU 189 HB2 0.01 0.25 0.29 -0.04 1.64 2.15 1s48A1 LEU 189 HB3 0.07 0.02 0.10 -0.04 1.64 1.79 1s48A1 LEU 189 HG -0.08 0.02 0.08 -0.04 1.64 1.62 1s48A1 LEU 189 HD13 0.08 -0.02 -0.00 -0.04 0.93 0.95 1s48A1 LEU 189 HD23 -0.11 -0.02 0.02 -0.04 0.89 0.73 1s48A1 GLU 190 H 0.06 0.53 -0.22 -0.55 8.60 8.43 1s48A1 GLU 190 HA 0.19 -0.02 0.35 -0.75 4.29 4.06 1s48A1 GLU 190 HB2 0.14 0.08 0.08 -0.04 2.09 2.35 1s48A1 GLU 190 HB3 0.18 0.12 0.03 -0.04 1.99 2.28 1s48A1 GLU 190 HG2 0.18 -0.02 -0.03 -0.04 2.34 2.43 1s48A1 GLU 190 HG3 0.14 -0.03 0.02 -0.04 2.34 2.43 1s48A1 ILE 191 H -0.07 0.44 -0.30 -0.55 8.25 7.76 1s48A1 ILE 191 HA -0.03 -0.07 0.39 -0.75 4.18 3.72 1s48A1 ILE 191 HB -0.15 0.19 0.16 -0.04 1.89 2.05 1s48A1 ILE 191 HG12 -0.95 -0.21 0.08 -0.04 1.49 0.37 1s48A1 ILE 191 HG13 -0.56 0.36 0.22 -0.04 1.21 1.19 1s48A1 ILE 191 HG23 -0.15 0.01 -0.03 -0.04 0.93 0.71 1s48A1 ILE 191 HD13 -0.55 0.00 0.06 -0.04 0.88 0.36 1s48A1 PHE 192 H 0.05 0.42 -0.25 -0.55 8.34 8.00 1s48A1 PHE 192 HA -0.13 0.04 0.34 -0.75 4.62 4.12 1s48A1 PHE 192 HB2 -0.17 0.01 0.09 -0.04 3.15 3.04 1s48A1 PHE 192 HB3 -0.30 0.16 0.22 -0.04 3.06 3.10 1s48A1 PHE 192 HD2 -0.50 0.03 -0.03 -0.04 7.28 6.75 1s48A1 PHE 192 HE2 -0.45 0.01 -0.05 -0.04 7.38 6.84 1s48A1 PHE 192 HZ -1.25 0.00 -0.03 -0.04 7.32 6.00 1s48A1 HIS 193 H -0.13 0.54 -0.11 -0.55 8.41 8.16 1s48A1 HIS 193 HA -0.67 -0.02 0.44 -0.75 4.63 3.63 1s48A1 HIS 193 HB2 -0.05 0.15 0.14 -0.04 3.26 3.47 1s48A1 HIS 193 HB3 -0.10 -0.06 0.04 -0.04 3.20 3.04 1s48A1 HIS 193 HD2 0.06 -0.03 -0.11 -0.04 6.97 6.84 1s48A1 HIS 193 HE1 0.21 -0.01 -0.03 -0.04 7.75 7.87 1s48A1 THR 194 H -0.05 0.38 -0.46 -0.55 8.28 7.60 1s48A1 THR 194 HA -0.01 -0.00 0.45 -0.75 4.39 4.07 1s48A1 THR 194 HB 0.05 -0.14 0.12 -0.04 4.32 4.30 1s48A1 THR 194 HG23 0.08 -0.02 0.08 -0.04 1.22 1.32 1s48A1 ILE 195 H -0.26 0.52 -0.43 -0.55 8.25 7.53 1s48A1 ILE 195 HA -0.06 0.17 1.04 -0.75 4.18 4.58 1s48A1 ILE 195 HB -0.03 -0.08 0.12 -0.04 1.89 1.86 1s48A1 ILE 195 HG12 -0.14 0.10 0.19 -0.04 1.49 1.59 1s48A1 ILE 195 HG13 -0.17 0.03 -0.24 -0.04 1.21 0.79 1s48A1 ILE 195 HG23 -0.04 0.01 -0.14 -0.04 0.93 0.71 1s48A1 ILE 195 HD13 0.09 -0.03 -0.02 -0.04 0.88 0.88 1s48A1 ALA 196 H -0.47 0.18 0.02 -0.55 8.40 7.58 1s48A1 ALA 196 HA -0.23 0.06 0.47 -0.75 4.34 3.88 1s48A1 ALA 196 HB3 -1.08 -0.00 0.02 -0.04 1.41 0.31 1s48A1 GLN 197 H 0.24 0.16 0.13 -0.55 8.47 8.45 1s48A1 GLN 197 HA 0.09 0.25 0.89 -0.75 4.36 4.83 1s48A1 GLN 197 HB2 0.24 -0.02 0.19 -0.04 2.15 2.51 1s48A1 GLN 197 HB3 0.13 -0.12 0.06 -0.04 2.02 2.05 1s48A1 GLN 197 HG2 0.08 -0.03 0.01 -0.04 2.40 2.42 1s48A1 GLN 197 HG3 0.07 0.11 -0.08 -0.04 2.39 2.45 1s48A1 GLN 197 HE21 0.06 0.02 0.08 -0.04 6.97 7.09 1s48A1 GLN 197 HE22 0.06 -0.04 0.01 -0.04 7.69 7.67 1s48A1 PRO 198 HA 0.14 0.08 0.41 -0.51 4.44 4.57 1s48A1 PRO 198 HB2 0.06 -0.00 0.02 -0.04 2.28 2.32 1s48A1 PRO 198 HB3 0.07 0.03 0.08 -0.04 2.02 2.16 1s48A1 PRO 198 HG2 0.05 0.03 0.07 -0.04 2.03 2.14 1s48A1 PRO 198 HG3 0.10 0.08 0.02 -0.04 2.03 2.19 1s48A1 PRO 198 HD2 0.07 0.03 0.22 -0.04 3.68 3.96 1s48A1 PRO 198 HD3 0.06 0.56 0.26 -0.04 3.65 4.50 1s48A1 THR 199 H 0.10 0.12 -0.26 -0.55 8.28 7.69 1s48A1 THR 199 HA 0.07 0.04 0.33 -0.75 4.39 4.08 1s48A1 THR 199 HB 0.09 0.07 -0.15 -0.04 4.32 4.29 1s48A1 THR 199 HG23 0.05 -0.00 0.03 -0.04 1.22 1.26 1s48A1 LEU 200 H 0.20 0.33 -0.42 -0.55 8.37 7.93 1s48A1 LEU 200 HA 0.18 0.16 0.81 -0.75 4.35 4.74 1s48A1 LEU 200 HB2 0.35 0.09 0.03 -0.04 1.64 2.07 1s48A1 LEU 200 HB3 0.32 -0.04 0.10 -0.04 1.64 1.98 1s48A1 LEU 200 HG 0.15 -0.12 -0.20 -0.04 1.64 1.43 1s48A1 LEU 200 HD13 0.13 0.01 -0.05 -0.04 0.93 0.98 1s48A1 LEU 200 HD23 0.19 0.02 -0.06 -0.04 0.89 0.99 1s48A1 LYS 201 H 0.09 0.20 -0.17 -0.55 8.42 7.99 1s48A1 LYS 201 HA -0.44 0.10 0.46 -0.75 4.32 3.68 1s48A1 LYS 201 HB2 -0.42 -0.10 0.13 -0.04 1.87 1.43 1s48A1 LYS 201 HB3 -0.15 0.07 0.19 -0.04 1.79 1.86 1s48A1 LYS 201 HG2 -0.28 -0.03 -0.17 -0.04 1.46 0.93 1s48A1 LYS 201 HG3 -1.61 0.18 0.12 -0.04 1.46 0.11 1s48A1 LYS 201 HD2 -0.48 -0.03 0.00 -0.04 1.69 1.15 1s48A1 LYS 201 HD3 -0.12 -0.05 0.01 -0.04 1.68 1.48 1s48A1 LYS 201 HE2 0.14 -0.03 -0.02 -0.04 2.99 3.03 1s48A1 LYS 201 HE3 -0.24 0.05 0.01 -0.04 2.99 2.77 1s48A1 HIS 202 H -0.42 0.58 0.33 -0.55 8.41 8.35 1s48A1 HIS 202 HA 0.06 0.09 -0.38 -0.75 4.63 3.64 1s48A1 HIS 202 HB2 -0.04 0.16 -0.15 -0.04 3.26 3.19 1s48A1 HIS 202 HB3 0.00 -0.22 0.18 -0.04 3.20 3.12 1s48A1 HIS 202 HD2 0.23 0.27 0.11 -0.04 6.97 7.53 1s48A1 HIS 202 HE1 -0.04 -0.08 0.00 -0.04 7.75 7.59 1s48A1 THR 203 H 0.11 0.50 -0.15 -0.55 8.28 8.19 1s48A1 THR 203 HA 0.12 0.13 1.00 -0.75 4.39 4.89 1s48A1 THR 203 HB 0.11 -0.12 0.11 -0.04 4.32 4.37 1s48A1 THR 203 HG23 0.10 0.07 -0.36 -0.04 1.22 1.00 1s48A1 TYR 204 H 0.15 0.75 0.32 -0.55 8.29 8.96 1s48A1 TYR 204 HA -0.19 0.03 0.60 -0.75 4.56 4.25 1s48A1 TYR 204 HB2 -0.98 0.08 -0.03 -0.04 3.06 2.09 1s48A1 TYR 204 HB3 -1.64 -0.01 -0.00 -0.04 2.98 1.29 1s48A1 TYR 204 HD2 -0.16 -0.11 -0.05 -0.04 7.15 6.80 1s48A1 TYR 204 HE2 0.03 -0.01 -0.16 -0.04 6.85 6.68 1s48A1 GLY 205 H -0.10 0.22 0.30 -0.55 8.43 8.31 1s48A1 GLY 205 HA2 0.21 0.07 0.81 -0.51 4.01 4.58 1s48A1 GLY 205 HA3 0.21 -0.02 0.38 -0.51 4.01 4.08 1s48A1 GLU 206 H 0.23 -0.02 0.18 -0.55 8.60 8.44 1s48A1 GLU 206 HA -0.36 0.21 0.54 -0.75 4.29 3.92 1s48A1 GLU 206 HB2 0.08 -0.05 0.16 -0.04 2.09 2.24 1s48A1 GLU 206 HB3 0.12 -0.07 0.03 -0.04 1.99 2.04 1s48A1 GLU 206 HG2 -0.16 0.08 0.06 -0.04 2.34 2.29 1s48A1 GLU 206 HG3 -0.33 0.04 -0.08 -0.04 2.34 1.93 1s48A1 VAL 207 H -0.22 0.40 0.25 -0.55 8.24 8.13 1s48A1 VAL 207 HA -0.12 0.15 0.92 -0.75 4.13 4.33 1s48A1 VAL 207 HB -0.28 -0.15 0.12 -0.04 2.12 1.76 1s48A1 VAL 207 HG13 -0.11 0.05 -0.22 -0.04 0.97 0.65 1s48A1 VAL 207 HG23 -0.38 0.12 -0.09 -0.04 0.95 0.56 1s48A1 THR 208 H -0.14 0.16 0.15 -0.55 8.28 7.90 1s48A1 THR 208 HA -0.07 0.13 0.47 -0.75 4.39 4.17 1s48A1 THR 208 HB 0.02 -0.20 0.12 -0.04 4.32 4.22 1s48A1 THR 208 HG23 -0.01 0.05 0.06 -0.04 1.22 1.28 1s48A1 TRP 209 H 0.12 0.23 0.24 -0.55 7.97 8.01 1s48A1 TRP 209 HA -0.04 0.13 0.47 -0.75 4.62 4.42 1s48A1 TRP 209 HB2 -0.03 -0.02 0.13 -0.04 3.23 3.27 1s48A1 TRP 209 HB3 -0.03 0.03 0.05 -0.04 3.23 3.24 1s48A1 TRP 209 HD1 -0.01 -0.02 0.08 -0.04 7.22 7.22 1s48A1 TRP 209 HE1 -0.01 0.01 0.02 -0.04 10.20 10.18 1s48A1 TRP 209 HE3 -0.02 -0.05 0.06 -0.04 7.59 7.54 1s48A1 TRP 209 HZ2 -0.01 0.06 0.01 -0.04 7.44 7.45 1s48A1 TRP 209 HZ3 -0.01 -0.07 -0.04 -0.04 7.13 6.97 1s48A1 TRP 209 HH2 0.00 -0.07 -0.07 -0.04 7.19 7.01 1s48A1 GLU 210 H 0.09 -0.04 -0.45 -0.55 8.60 7.66 1s48A1 GLU 210 HA 0.08 0.15 0.41 -0.75 4.29 4.18 1s48A1 GLU 210 HB2 0.02 -0.04 0.04 -0.04 2.09 2.07 1s48A1 GLU 210 HB3 0.02 0.08 0.06 -0.04 1.99 2.11 1s48A1 GLU 210 HG2 0.04 0.05 0.01 -0.04 2.34 2.40 1s48A1 GLU 210 HG3 0.07 0.04 -0.05 -0.04 2.34 2.36 1s48A1 GLN 211 H -0.12 0.47 -0.28 -0.55 8.47 8.00 1s48A1 GLN 211 HA -0.07 0.23 0.95 -0.75 4.36 4.71 1s48A1 GLN 211 HB2 -0.16 -0.07 -0.03 -0.04 2.15 1.85 1s48A1 GLN 211 HB3 -0.45 0.04 -0.00 -0.04 2.02 1.57 1s48A1 GLN 211 HG2 -0.39 0.07 -0.03 -0.04 2.40 2.00 1s48A1 GLN 211 HG3 -0.07 0.00 0.12 -0.04 2.39 2.40 1s48A1 GLN 211 HE21 -0.01 0.01 -0.01 -0.04 6.97 6.92 1s48A1 GLN 211 HE22 -0.02 -0.01 0.01 -0.04 7.69 7.64 1s48A1 LEU 212 H -0.20 0.30 0.03 -0.55 8.37 7.95 1s48A1 LEU 212 HA -0.08 0.14 0.38 -0.75 4.35 4.04 1s48A1 LEU 212 HB2 -0.27 0.09 0.04 -0.04 1.64 1.46 1s48A1 LEU 212 HB3 -0.10 -0.06 0.14 -0.04 1.64 1.59 1s48A1 LEU 212 HG 0.03 -0.04 -0.17 -0.04 1.64 1.43 1s48A1 LEU 212 HD13 0.02 0.01 -0.16 -0.04 0.93 0.76 1s48A1 LEU 212 HD23 -0.35 -0.03 -0.02 -0.04 0.89 0.45 1s48A1 GLU 213 H 0.06 0.39 -0.16 -0.55 8.60 8.35 1s48A1 GLU 213 HA 0.10 -0.02 0.28 -0.75 4.29 3.89 1s48A1 GLU 213 HB2 0.08 0.06 -0.01 -0.04 2.09 2.18 1s48A1 GLU 213 HB3 0.07 -0.07 0.02 -0.04 1.99 1.96 1s48A1 GLU 213 HG2 0.29 -0.12 0.05 -0.04 2.34 2.52 1s48A1 GLU 213 HG3 0.26 0.21 0.07 -0.04 2.34 2.84 1s48A1 ALA 214 H 0.03 0.22 -0.93 -0.55 8.40 7.17 1s48A1 ALA 214 HA 0.05 -0.03 0.50 -0.75 4.34 4.10 1s48A1 ALA 214 HB3 0.08 0.07 0.09 -0.04 1.41 1.61 1s48A1 GLY 215 H -0.00 0.13 0.21 -0.55 8.43 8.22 1s48A1 GLY 215 HA2 -0.29 -0.04 0.37 -0.51 4.01 3.55 1s48A1 GLY 215 HA3 -0.73 0.12 0.49 -0.51 4.01 3.38 1s48A1 VAL 216 H -0.05 0.17 -0.60 -0.55 8.24 7.22 1s48A1 VAL 216 HA -0.07 0.11 0.23 -0.75 4.13 3.65 1s48A1 VAL 216 HB 0.01 -0.09 -0.19 -0.04 2.12 1.81 1s48A1 VAL 216 HG13 0.05 -0.03 -0.13 -0.04 0.97 0.82 1s48A1 VAL 216 HG23 0.01 0.00 -0.06 -0.04 0.95 0.86 1s48A1 ASN 217 H -0.06 0.18 0.08 -0.55 8.53 8.19 1s48A1 ASN 217 HA -0.08 0.15 0.73 -0.75 4.76 4.80 1s48A1 ASN 217 HB2 -0.11 0.16 0.03 -0.04 2.88 2.92 1s48A1 ASN 217 HB3 -0.06 -0.02 0.16 -0.04 2.79 2.83 1s48A1 ASN 217 HD21 -0.06 0.03 -0.25 -0.04 7.03 6.71 1s48A1 ASN 217 HD22 -0.06 0.03 -0.07 -0.04 7.74 7.60 1s48A1 ARG 218 H -0.04 0.30 0.07 -0.55 8.46 8.24 1s48A1 ARG 218 HA -0.01 -0.02 0.16 -0.75 4.34 3.72 1s48A1 ARG 218 HB2 -0.03 -0.02 0.13 -0.04 1.90 1.94 1s48A1 ARG 218 HB3 -0.02 0.04 -0.08 -0.04 1.80 1.70 1s48A1 ARG 218 HG2 -0.00 -0.11 -0.04 -0.04 1.67 1.47 1s48A1 ARG 218 HG3 -0.01 0.14 -0.00 -0.04 1.67 1.76 1s48A1 ARG 218 HD2 -0.01 0.05 0.01 -0.04 3.22 3.23 1s48A1 ARG 218 HD3 -0.02 -0.01 -0.01 -0.04 3.22 3.15 1s48A1 LYS 219 H -0.04 0.10 -0.09 -0.55 8.42 7.83 1s48A1 LYS 219 HA -0.03 0.08 0.36 -0.75 4.32 3.97 1s48A1 LYS 219 HB2 -0.06 0.00 0.02 -0.04 1.87 1.80 1s48A1 LYS 219 HB3 -0.05 0.01 0.14 -0.04 1.79 1.85 1s48A1 LYS 219 HG2 -0.04 0.01 0.03 -0.04 1.46 1.42 1s48A1 LYS 219 HG3 -0.05 -0.04 0.05 -0.04 1.46 1.37 1s48A1 LYS 219 HD2 -0.07 0.04 0.03 -0.04 1.69 1.66 1s48A1 LYS 219 HD3 -0.05 0.01 0.03 -0.04 1.68 1.62 1s48A1 LYS 219 HE2 -0.06 -0.01 -0.01 -0.04 2.99 2.87 1s48A1 LYS 219 HE3 -0.06 0.00 -0.03 -0.04 2.99 2.87 1s48A1 GLY 220 H -0.03 0.20 -1.58 -0.55 8.43 6.47 1s48A1 GLY 220 HA2 -0.07 -0.06 0.39 -0.51 4.01 3.76 1s48A1 GLY 220 HA3 -0.04 0.04 0.33 -0.51 4.01 3.84 1s48A1 ALA 221 H -0.15 0.05 0.18 -0.55 8.40 7.94 1s48A1 ALA 221 HA -0.06 0.06 0.32 -0.75 4.34 3.91 1s48A1 ALA 221 HB3 -0.38 -0.02 0.07 -0.04 1.41 1.04 1s48A1 ALA 222 H 0.11 -0.00 0.12 -0.55 8.40 8.08 1s48A1 ALA 222 HA 0.08 0.29 0.99 -0.75 4.34 4.94 1s48A1 ALA 222 HB3 0.04 0.01 -0.19 -0.04 1.41 1.23 1s48A1 GLY 223 H 0.24 -0.03 0.01 -0.55 8.43 8.10 1s48A1 GLY 223 HA2 -0.08 -0.00 0.34 -0.51 4.01 3.76 1s48A1 GLY 223 HA3 0.04 0.20 0.81 -0.51 4.01 4.55 1s48A1 PHE 224 H 0.19 0.13 0.10 -0.55 8.34 8.21 1s48A1 PHE 224 HA 0.05 0.08 0.31 -0.75 4.62 4.30 1s48A1 PHE 224 HB2 0.04 -0.00 0.11 -0.04 3.15 3.26 1s48A1 PHE 224 HB3 0.10 -0.01 0.02 -0.04 3.06 3.13 1s48A1 PHE 224 HD2 -0.00 -0.04 -0.19 -0.04 7.28 7.01 1s48A1 PHE 224 HE2 0.01 0.09 -0.03 -0.04 7.38 7.41 1s48A1 PHE 224 HZ 0.01 -0.02 -0.05 -0.04 7.32 7.22 1s48A1 LEU 225 H 0.39 0.02 -0.32 -0.55 8.37 7.92 1s48A1 LEU 225 HA 0.06 0.23 0.81 -0.75 4.35 4.70 1s48A1 LEU 225 HB2 0.03 -0.01 -0.00 -0.04 1.64 1.62 1s48A1 LEU 225 HB3 -0.01 -0.01 0.14 -0.04 1.64 1.72 1s48A1 LEU 225 HG -0.12 -0.08 -0.11 -0.04 1.64 1.29 1s48A1 LEU 225 HD13 -0.38 0.01 -0.05 -0.04 0.93 0.47 1s48A1 LEU 225 HD23 0.24 0.04 -0.23 -0.04 0.89 0.90 1s48A1 GLU 226 H 0.08 0.65 -0.42 -0.55 8.60 8.36 1s48A1 GLU 226 HA 0.06 0.08 0.96 -0.75 4.29 4.63 1s48A1 GLU 226 HB2 0.11 -0.16 -0.07 -0.04 2.09 1.93 1s48A1 GLU 226 HB3 0.07 0.23 -0.14 -0.04 1.99 2.12 1s48A1 GLU 226 HG2 0.05 -0.26 0.12 -0.04 2.34 2.21 1s48A1 GLU 226 HG3 0.08 -0.09 0.05 -0.04 2.34 2.34 1s48A1 LYS 227 H 0.02 0.00 0.13 -0.55 8.42 8.02 1s48A1 LYS 227 HA -0.01 0.17 0.62 -0.75 4.32 4.34 1s48A1 LYS 227 HB2 0.00 -0.02 -0.03 -0.04 1.87 1.78 1s48A1 LYS 227 HB3 -0.00 0.03 0.05 -0.04 1.79 1.82 1s48A1 LYS 227 HG2 0.01 -0.01 0.05 -0.04 1.46 1.47 1s48A1 LYS 227 HG3 0.01 0.06 0.07 -0.04 1.46 1.56 1s48A1 LYS 227 HD2 0.03 0.00 0.26 -0.04 1.69 1.94 1s48A1 LYS 227 HD3 0.02 -0.55 0.26 -0.04 1.68 1.37 1s48A1 LYS 227 HE2 0.04 0.02 0.09 -0.04 2.99 3.09 1s48A1 LYS 227 HE3 0.02 -0.02 0.06 -0.04 2.99 3.02 1s48A1 LYS 228 H 0.02 0.00 0.08 -0.55 8.42 7.97 1s48A1 LYS 228 HA 0.01 0.18 0.81 -0.75 4.32 4.56 1s48A1 LYS 228 HB2 0.02 0.00 0.02 -0.04 1.87 1.88 1s48A1 LYS 228 HB3 0.01 -0.05 0.03 -0.04 1.79 1.74 1s48A1 LYS 228 HG2 0.00 0.06 -0.08 -0.04 1.46 1.40 1s48A1 LYS 228 HG3 0.01 -0.06 0.00 -0.04 1.46 1.37 1s48A1 LYS 228 HD2 0.01 -0.04 -0.03 -0.04 1.69 1.59 1s48A1 LYS 228 HD3 0.00 0.00 -0.16 -0.04 1.68 1.48 1s48A1 LYS 228 HE2 0.00 0.04 -0.02 -0.04 2.99 2.97 1s48A1 LYS 228 HE3 0.01 0.00 -0.00 -0.04 2.99 2.96 1s48A1 ASN 229 H 0.01 0.02 0.18 -0.55 8.53 8.18 1s48A1 ASN 229 HA 0.03 0.33 0.77 -0.75 4.76 5.14 1s48A1 ASN 229 HB2 -0.00 0.54 0.12 -0.04 2.88 3.49 1s48A1 ASN 229 HB3 0.00 -0.09 -0.06 -0.04 2.79 2.60 1s48A1 ASN 229 HD21 -0.02 -0.10 -0.04 -0.04 7.03 6.83 1s48A1 ASN 229 HD22 -0.02 0.02 -0.04 -0.04 7.74 7.66 1s48A1 ILE 230 H 0.02 0.55 0.30 -0.55 8.25 8.57 1s48A1 ILE 230 HA 0.05 -0.08 0.49 -0.75 4.18 3.89 1s48A1 ILE 230 HB 0.01 0.24 0.30 -0.04 1.89 2.40 1s48A1 ILE 230 HG12 0.06 -0.14 0.06 -0.04 1.49 1.42 1s48A1 ILE 230 HG13 0.03 0.18 0.17 -0.04 1.21 1.55 1s48A1 ILE 230 HG23 0.05 -0.03 -0.03 -0.04 0.93 0.88 1s48A1 ILE 230 HD13 0.01 -0.03 0.04 -0.04 0.88 0.87 1s48A1 GLY 231 H 0.04 0.07 0.14 -0.55 8.43 8.13 1s48A1 GLY 231 HA2 0.00 0.07 0.40 -0.51 4.01 3.97 1s48A1 GLY 231 HA3 -0.00 0.25 0.73 -0.51 4.01 4.48 1s48A1 GLU 232 H -0.00 0.56 -0.50 -0.55 8.60 8.11 1s48A1 GLU 232 HA -0.01 0.07 0.47 -0.75 4.29 4.06 1s48A1 GLU 232 HB2 0.00 0.12 0.15 -0.04 2.09 2.32 1s48A1 GLU 232 HB3 -0.00 -0.03 0.06 -0.04 1.99 1.98 1s48A1 GLU 232 HG2 -0.01 -0.00 0.03 -0.04 2.34 2.32 1s48A1 GLU 232 HG3 -0.01 0.12 0.03 -0.04 2.34 2.44 1s48A1 VAL 233 H 0.01 0.65 -0.03 -0.55 8.24 8.33 1s48A1 VAL 233 HA 0.01 -0.05 0.39 -0.75 4.13 3.73 1s48A1 VAL 233 HB 0.05 -0.13 0.03 -0.04 2.12 2.04 1s48A1 VAL 233 HG13 0.08 0.00 -0.17 -0.04 0.97 0.84 1s48A1 VAL 233 HG23 0.05 0.17 -0.09 -0.04 0.95 1.03 1s48A1 LEU 234 H 0.00 -0.14 -0.37 -0.55 8.37 7.31 1s48A1 LEU 234 HA -0.18 0.05 0.29 -0.75 4.35 3.76 1s48A1 LEU 234 HB2 -0.01 -0.02 0.19 -0.04 1.64 1.76 1s48A1 LEU 234 HB3 -0.05 0.09 -0.02 -0.04 1.64 1.62 1s48A1 LEU 234 HG 0.11 -0.15 0.04 -0.04 1.64 1.60 1s48A1 LEU 234 HD13 0.07 0.03 0.00 -0.04 0.93 0.99 1s48A1 LEU 234 HD23 0.27 0.03 -0.01 -0.04 0.89 1.13 1s48A1 ASP 235 H -0.05 0.53 -0.28 -0.55 8.40 8.04 1s48A1 ASP 235 HA -0.09 0.03 0.44 -0.75 4.63 4.26 1s48A1 ASP 235 HB2 -0.03 0.01 0.24 -0.04 2.71 2.89 1s48A1 ASP 235 HB3 -0.04 -0.05 0.03 -0.04 2.70 2.60 1s48A1 SER 236 H -0.04 0.50 0.01 -0.55 8.46 8.38 1s48A1 SER 236 HA -0.02 0.22 0.95 -0.75 4.49 4.89 1s48A1 SER 236 HB2 0.01 -0.05 0.10 -0.04 3.95 3.97 1s48A1 SER 236 HB3 0.00 0.01 0.07 -0.04 3.93 3.97 1s48A1 GLU 237 H -0.01 0.16 0.19 -0.55 8.60 8.40 1s48A1 GLU 237 HA 0.06 0.01 0.47 -0.75 4.29 4.07 1s48A1 GLU 237 HB2 0.03 0.05 0.18 -0.04 2.09 2.31 1s48A1 GLU 237 HB3 0.05 -0.06 0.24 -0.04 1.99 2.18 1s48A1 GLU 237 HG2 0.03 -0.00 0.08 -0.04 2.34 2.40 1s48A1 GLU 237 HG3 0.02 0.04 0.14 -0.04 2.34 2.49 1s48A1 LYS 238 H -0.19 0.47 -0.89 -0.55 8.42 7.25 1s48A1 LYS 238 HA -0.27 -0.00 0.27 -0.75 4.32 3.57 1s48A1 LYS 238 HB2 -0.52 0.30 -0.03 -0.04 1.87 1.58 1s48A1 LYS 238 HB3 -0.79 -0.02 -0.00 -0.04 1.79 0.93 1s48A1 LYS 238 HG2 -2.06 -0.10 0.06 -0.04 1.46 -0.68 1s48A1 LYS 238 HG3 -1.61 -0.02 0.07 -0.04 1.46 -0.15 1s48A1 LYS 238 HD2 -0.74 0.14 0.04 -0.04 1.69 1.09 1s48A1 LYS 238 HD3 -1.16 -0.07 -0.01 -0.04 1.68 0.40 1s48A1 LYS 238 HE2 -0.71 -0.05 0.02 -0.04 2.99 2.20 1s48A1 LYS 238 HE3 -2.33 -0.09 0.04 -0.04 2.99 0.57 1s48A1 HIS 239 H -0.14 0.20 -0.27 -0.55 8.41 7.66 1s48A1 HIS 239 HA 0.06 0.11 0.51 -0.75 4.63 4.56 1s48A1 HIS 239 HB2 0.01 -0.01 0.06 -0.04 3.26 3.28 1s48A1 HIS 239 HB3 0.03 0.01 0.04 -0.04 3.20 3.24 1s48A1 HIS 239 HD2 -0.05 0.14 0.13 -0.04 6.97 7.16 1s48A1 HIS 239 HE1 -0.05 0.00 0.01 -0.04 7.75 7.67 1s48A1 LEU 240 H 0.12 0.17 -0.10 -0.55 8.37 8.01 1s48A1 LEU 240 HA 0.11 0.04 0.41 -0.75 4.35 4.15 1s48A1 LEU 240 HB2 0.09 0.22 0.19 -0.04 1.64 2.09 1s48A1 LEU 240 HB3 0.09 -0.00 0.03 -0.04 1.64 1.72 1s48A1 LEU 240 HG 0.08 -0.06 0.10 -0.04 1.64 1.72 1s48A1 LEU 240 HD13 0.05 0.00 0.08 -0.04 0.93 1.02 1s48A1 LEU 240 HD23 0.06 0.01 0.04 -0.04 0.89 0.96 1s48A1 VAL 241 H 0.15 0.38 -0.35 -0.55 8.24 7.87 1s48A1 VAL 241 HA 0.17 0.01 0.38 -0.75 4.13 3.93 1s48A1 VAL 241 HB 0.46 0.25 0.04 -0.04 2.12 2.83 1s48A1 VAL 241 HG13 0.28 -0.00 -0.20 -0.04 0.97 1.01 1s48A1 VAL 241 HG23 0.22 0.02 -0.02 -0.04 0.95 1.13 1s48A1 GLU 242 H 0.24 0.31 -0.33 -0.55 8.60 8.27 1s48A1 GLU 242 HA 0.22 0.06 0.44 -0.75 4.29 4.26 1s48A1 GLU 242 HB2 0.20 0.14 0.17 -0.04 2.09 2.57 1s48A1 GLU 242 HB3 0.21 -0.04 0.06 -0.04 1.99 2.18 1s48A1 GLU 242 HG2 0.45 -0.03 0.04 -0.04 2.34 2.76 1s48A1 GLU 242 HG3 0.40 0.28 0.18 -0.04 2.34 3.16 1s48A1 GLN 243 H 0.15 0.38 -0.18 -0.55 8.47 8.27 1s48A1 GLN 243 HA 0.12 0.08 0.61 -0.75 4.36 4.42 1s48A1 GLN 243 HB2 0.10 0.01 0.09 -0.04 2.15 2.30 1s48A1 GLN 243 HB3 0.10 0.12 0.14 -0.04 2.02 2.34 1s48A1 GLN 243 HG2 0.07 0.01 -0.01 -0.04 2.40 2.43 1s48A1 GLN 243 HG3 0.08 -0.05 -0.08 -0.04 2.39 2.30 1s48A1 GLN 243 HE21 0.05 0.02 -0.01 -0.04 6.97 6.99 1s48A1 GLN 243 HE22 0.06 -0.01 -0.01 -0.04 7.69 7.69 1s48A1 LEU 244 H 0.14 0.42 -0.16 -0.55 8.37 8.22 1s48A1 LEU 244 HA 0.09 0.03 0.33 -0.75 4.35 4.04 1s48A1 LEU 244 HB2 0.13 0.09 0.18 -0.04 1.64 1.99 1s48A1 LEU 244 HB3 0.13 0.03 -0.04 -0.04 1.64 1.71 1s48A1 LEU 244 HG 0.09 0.01 -0.01 -0.04 1.64 1.69 1s48A1 LEU 244 HD13 0.10 -0.02 -0.18 -0.04 0.93 0.79 1s48A1 LEU 244 HD23 0.05 0.00 -0.03 -0.04 0.89 0.88 1s48A1 VAL 245 H 0.19 0.45 -0.23 -0.55 8.24 8.09 1s48A1 VAL 245 HA 0.50 0.04 0.35 -0.75 4.13 4.27 1s48A1 VAL 245 HB 0.22 0.20 0.11 -0.04 2.12 2.61 1s48A1 VAL 245 HG13 0.33 -0.01 -0.05 -0.04 0.97 1.20 1s48A1 VAL 245 HG23 0.14 0.10 0.09 -0.04 0.95 1.23 1s48A1 ARG 246 H 0.18 0.25 -0.39 -0.55 8.46 7.94 1s48A1 ARG 246 HA 0.16 0.04 0.50 -0.75 4.34 4.28 1s48A1 ARG 246 HB2 0.11 0.07 0.25 -0.04 1.90 2.29 1s48A1 ARG 246 HB3 0.08 -0.05 0.02 -0.04 1.80 1.82 1s48A1 ARG 246 HG2 0.12 -0.04 0.05 -0.04 1.67 1.75 1s48A1 ARG 246 HG3 0.14 0.35 0.17 -0.04 1.67 2.28 1s48A1 ARG 246 HD2 0.08 -0.03 0.02 -0.04 3.22 3.24 1s48A1 ARG 246 HD3 0.07 -0.02 0.01 -0.04 3.22 3.23 1s48A1 ASP 247 H 0.10 0.87 0.07 -0.55 8.40 8.90 1s48A1 ASP 247 HA 0.06 -0.00 0.37 -0.75 4.63 4.30 1s48A1 ASP 247 HB2 0.06 0.09 0.10 -0.04 2.71 2.92 1s48A1 ASP 247 HB3 0.04 0.00 -0.02 -0.04 2.70 2.69 1s48A1 LEU 248 H 0.09 0.58 -0.30 -0.55 8.37 8.20 1s48A1 LEU 248 HA -0.08 0.05 0.50 -0.75 4.35 4.06 1s48A1 LEU 248 HB2 -0.06 0.18 0.13 -0.04 1.64 1.85 1s48A1 LEU 248 HB3 -0.88 -0.01 -0.03 -0.04 1.64 0.68 1s48A1 LEU 248 HG -0.74 0.03 -0.00 -0.04 1.64 0.88 1s48A1 LEU 248 HD13 -0.11 -0.00 -0.11 -0.04 0.93 0.67 1s48A1 LEU 248 HD23 -0.18 -0.01 -0.12 -0.04 0.89 0.54 1s48A1 LYS 249 H 0.31 0.63 -0.02 -0.55 8.42 8.78 1s48A1 LYS 249 HA 0.42 -0.06 0.45 -0.75 4.32 4.38 1s48A1 LYS 249 HB2 0.38 0.01 0.19 -0.04 1.87 2.41 1s48A1 LYS 249 HB3 0.12 0.04 0.22 -0.04 1.79 2.13 1s48A1 LYS 249 HG2 -0.08 0.01 -0.12 -0.04 1.46 1.23 1s48A1 LYS 249 HG3 -0.31 0.03 0.12 -0.04 1.46 1.26 1s48A1 LYS 249 HD2 -0.14 -0.01 0.00 -0.04 1.69 1.50 1s48A1 LYS 249 HD3 -0.30 -0.03 -0.00 -0.04 1.68 1.30 1s48A1 LYS 249 HE2 -0.76 0.02 0.00 -0.04 2.99 2.21 1s48A1 LYS 249 HE3 -0.46 -0.05 -0.01 -0.04 2.99 2.43 1s48A1 ALA 250 H 0.08 0.57 -0.27 -0.55 8.40 8.23 1s48A1 ALA 250 HA 0.02 0.03 0.44 -0.75 4.34 4.08 1s48A1 ALA 250 HB3 0.03 -0.03 0.05 -0.04 1.41 1.41 1s48A1 GLY 251 H 0.04 0.33 -1.08 -0.55 8.43 7.18 1s48A1 GLY 251 HA2 -0.01 0.05 0.33 -0.51 4.01 3.88 1s48A1 GLY 251 HA3 0.01 -0.06 0.33 -0.51 4.01 3.78 1s48A1 ARG 252 H 0.01 0.51 0.06 -0.55 8.46 8.49 1s48A1 ARG 252 HA 0.02 0.17 0.81 -0.75 4.34 4.59 1s48A1 ARG 252 HB2 0.03 0.23 0.10 -0.04 1.90 2.22 1s48A1 ARG 252 HB3 0.03 -0.03 0.10 -0.04 1.80 1.86 1s48A1 ARG 252 HG2 0.02 -0.10 0.09 -0.04 1.67 1.64 1s48A1 ARG 252 HG3 0.02 0.12 -0.08 -0.04 1.67 1.69 1s48A1 ARG 252 HD2 0.03 -0.02 0.03 -0.04 3.22 3.22 1s48A1 ARG 252 HD3 0.02 -0.06 0.02 -0.04 3.22 3.16 1s48A1 LYS 253 H 0.03 0.06 0.12 -0.55 8.42 8.08 1s48A1 LYS 253 HA 0.07 0.12 0.51 -0.75 4.32 4.27 1s48A1 LYS 253 HB2 0.03 -0.00 0.12 -0.04 1.87 1.98 1s48A1 LYS 253 HB3 0.04 -0.04 0.04 -0.04 1.79 1.79 1s48A1 LYS 253 HG2 0.03 -0.02 -0.02 -0.04 1.46 1.41 1s48A1 LYS 253 HG3 0.05 -0.04 -0.10 -0.04 1.46 1.32 1s48A1 LYS 253 HD2 0.05 0.00 -0.02 -0.04 1.69 1.68 1s48A1 LYS 253 HD3 0.08 0.02 0.05 -0.04 1.68 1.79 1s48A1 LYS 253 HE2 0.03 0.06 -0.05 -0.04 2.99 2.99 1s48A1 LYS 253 HE3 0.03 -0.02 -0.09 -0.04 2.99 2.87 1s48A1 ILE 254 H 0.13 0.27 0.08 -0.55 8.25 8.17 1s48A1 ILE 254 HA 0.03 0.05 0.62 -0.75 4.18 4.13 1s48A1 ILE 254 HB 0.02 0.06 -0.17 -0.04 1.89 1.76 1s48A1 ILE 254 HG12 -0.09 -0.04 -0.56 -0.04 1.49 0.76 1s48A1 ILE 254 HG13 0.02 -0.05 -0.15 -0.04 1.21 0.98 1s48A1 ILE 254 HG23 0.17 0.06 -0.04 -0.04 0.93 1.07 1s48A1 ILE 254 HD13 -0.07 0.00 -0.08 -0.04 0.88 0.69 1s48A1 LYS 255 H 0.03 0.13 0.02 -0.55 8.42 8.04 1s48A1 LYS 255 HA 0.01 0.13 0.57 -0.75 4.32 4.28 1s48A1 LYS 255 HB2 0.02 -0.05 0.19 -0.04 1.87 1.99 1s48A1 LYS 255 HB3 -0.01 0.05 0.07 -0.04 1.79 1.86 1s48A1 LYS 255 HG2 0.01 0.06 0.01 -0.04 1.46 1.50 1s48A1 LYS 255 HG3 0.02 -0.06 -0.00 -0.04 1.46 1.38 1s48A1 LYS 255 HD2 -0.01 -0.02 0.02 -0.04 1.69 1.64 1s48A1 LYS 255 HD3 -0.03 0.03 0.00 -0.04 1.68 1.63 1s48A1 LYS 255 HE2 -0.00 0.02 -0.01 -0.04 2.99 2.95 1s48A1 LYS 255 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 1s48A1 TYR 256 H -0.13 0.39 0.29 -0.55 8.29 8.29 1s48A1 TYR 256 HA -0.06 -0.02 0.62 -0.75 4.56 4.35 1s48A1 TYR 256 HB2 -0.56 0.00 0.06 -0.04 3.06 2.53 1s48A1 TYR 256 HB3 -0.44 0.11 0.17 -0.04 2.98 2.77 1s48A1 TYR 256 HD2 -0.07 0.04 -0.03 -0.04 7.15 7.05 1s48A1 TYR 256 HE2 -0.04 -0.06 -0.07 -0.04 6.85 6.64 1s48A1 TYR 257 H -0.83 0.19 0.28 -0.55 8.29 7.37 1s48A1 TYR 257 HA -0.36 0.22 0.58 -0.75 4.56 4.25 1s48A1 TYR 257 HB2 -0.21 0.11 0.10 -0.04 3.06 3.02 1s48A1 TYR 257 HB3 -0.18 0.10 -0.32 -0.04 2.98 2.54 1s48A1 TYR 257 HD2 -0.18 0.12 -0.17 -0.04 7.15 6.88 1s48A1 TYR 257 HE2 -0.05 -0.06 -0.08 -0.04 6.85 6.62 1s48A1 GLU 258 H -0.22 0.65 0.32 -0.55 8.60 8.81 1s48A1 GLU 258 HA -0.62 0.29 0.98 -0.75 4.29 4.19 1s48A1 GLU 258 HB2 -0.18 0.02 -0.09 -0.04 2.09 1.80 1s48A1 GLU 258 HB3 -0.20 -0.09 -0.15 -0.04 1.99 1.51 1s48A1 GLU 258 HG2 -0.21 -0.09 -0.56 -0.04 2.34 1.44 1s48A1 GLU 258 HG3 -0.45 -0.02 -0.54 -0.04 2.34 1.30 1s48A1 THR 259 H -0.70 0.66 0.38 -0.55 8.28 8.07 1s48A1 THR 259 HA -0.12 0.28 0.86 -0.75 4.39 4.65 1s48A1 THR 259 HB -1.19 0.02 0.13 -0.04 4.32 3.24 1s48A1 THR 259 HG23 0.11 0.02 0.01 -0.04 1.22 1.33 1s48A1 ALA 260 H 0.02 0.64 0.24 -0.55 8.40 8.76 1s48A1 ALA 260 HA 0.17 0.49 1.15 -0.75 4.34 5.39 1s48A1 ALA 260 HB3 0.20 -0.03 -0.13 -0.04 1.41 1.42 1s48A1 ILE 261 H 0.25 0.56 0.27 -0.55 8.25 8.78 1s48A1 ILE 261 HA -0.14 0.11 1.04 -0.75 4.18 4.44 1s48A1 ILE 261 HB -0.04 0.11 0.07 -0.04 1.89 1.99 1s48A1 ILE 261 HG12 0.28 0.06 0.09 -0.04 1.49 1.87 1s48A1 ILE 261 HG13 0.08 0.01 -0.25 -0.04 1.21 1.00 1s48A1 ILE 261 HG23 0.15 -0.03 -0.17 -0.04 0.93 0.84 1s48A1 ILE 261 HD13 0.08 -0.01 -0.03 -0.04 0.88 0.88 1s48A1 PRO 262 HA 0.17 0.20 0.58 -0.51 4.44 4.89 1s48A1 PRO 262 HB2 -0.01 0.09 -0.06 -0.04 2.28 2.27 1s48A1 PRO 262 HB3 0.14 -0.00 0.03 -0.04 2.02 2.15 1s48A1 PRO 262 HG2 -0.25 0.00 0.15 -0.04 2.03 1.89 1s48A1 PRO 262 HG3 -0.53 0.14 0.08 -0.04 2.03 1.68 1s48A1 PRO 262 HD2 -0.55 0.05 0.27 -0.04 3.68 3.41 1s48A1 PRO 262 HD3 -2.49 0.07 0.17 -0.04 3.65 1.35 1s48A1 LYS 263 H 0.08 0.68 0.32 -0.55 8.42 8.95 1s48A1 LYS 263 HA 0.01 0.02 0.50 -0.75 4.32 4.10 1s48A1 LYS 263 HB2 0.05 -0.00 0.06 -0.04 1.87 1.95 1s48A1 LYS 263 HB3 0.04 -0.09 0.13 -0.04 1.79 1.84 1s48A1 LYS 263 HG2 0.01 0.09 -0.37 -0.04 1.46 1.15 1s48A1 LYS 263 HG3 0.01 -0.02 -0.04 -0.04 1.46 1.38 1s48A1 LYS 263 HD2 0.04 -0.03 -0.07 -0.04 1.69 1.58 1s48A1 LYS 263 HD3 0.03 -0.02 -0.12 -0.04 1.68 1.52 1s48A1 LYS 263 HE2 0.03 0.00 -0.07 -0.04 2.99 2.91 1s48A1 LYS 263 HE3 0.02 0.06 -0.11 -0.04 2.99 2.92 1s48A1 ASN 264 H -0.01 0.14 0.20 -0.55 8.53 8.31 1s48A1 ASN 264 HA -0.01 0.11 0.66 -0.75 4.76 4.76 1s48A1 ASN 264 HB2 -0.03 0.02 0.12 -0.04 2.88 2.96 1s48A1 ASN 264 HB3 -0.02 -0.02 0.21 -0.04 2.79 2.92 1s48A1 ASN 264 HD21 -0.02 -0.01 -0.01 -0.04 7.03 6.95 1s48A1 ASN 264 HD22 -0.02 -0.02 0.03 -0.04 7.74 7.68 1s48A1 GLU 265 H -0.00 0.26 0.28 -0.55 8.60 8.59 1s48A1 GLU 265 HA -0.00 0.08 0.53 -0.75 4.29 4.15 1s48A1 GLU 265 HB2 0.01 0.03 0.07 -0.04 2.09 2.16 1s48A1 GLU 265 HB3 0.01 0.05 -0.49 -0.04 1.99 1.52 1s48A1 GLU 265 HG2 0.01 -0.06 -0.16 -0.04 2.34 2.09 1s48A1 GLU 265 HG3 0.00 0.15 -0.51 -0.04 2.34 1.94 1s48A1 LYS 266 H -0.00 0.17 0.15 -0.55 8.42 8.18 1s48A1 LYS 266 HA -0.03 0.14 0.83 -0.75 4.32 4.51 1s48A1 LYS 266 HB2 -0.01 -0.02 0.06 -0.04 1.87 1.86 1s48A1 LYS 266 HB3 -0.04 0.07 -0.11 -0.04 1.79 1.68 1s48A1 LYS 266 HG2 -0.04 0.02 -0.17 -0.04 1.46 1.22 1s48A1 LYS 266 HG3 -0.03 -0.15 -0.10 -0.04 1.46 1.14 1s48A1 LYS 266 HD2 -0.01 -0.00 -0.01 -0.04 1.69 1.63 1s48A1 LYS 266 HD3 -0.04 0.05 -0.07 -0.04 1.68 1.58 1s48A1 LYS 266 HE2 -0.08 -0.02 -0.03 -0.04 2.99 2.82 1s48A1 LYS 266 HE3 -0.04 -0.13 -0.02 -0.04 2.99 2.76 1s48A1 ARG 267 H -0.05 0.93 0.35 -0.55 8.46 9.13 1s48A1 ARG 267 HA -0.04 0.17 1.07 -0.75 4.34 4.79 1s48A1 ARG 267 HB2 -0.05 -0.03 -0.11 -0.04 1.90 1.68 1s48A1 ARG 267 HB3 -0.04 0.01 -0.02 -0.04 1.80 1.71 1s48A1 ARG 267 HG2 -0.01 0.07 -0.46 -0.04 1.67 1.22 1s48A1 ARG 267 HG3 -0.01 0.04 -0.32 -0.04 1.67 1.33 1s48A1 ARG 267 HD2 0.01 -0.02 -0.11 -0.04 3.22 3.06 1s48A1 ARG 267 HD3 -0.00 -0.01 -0.14 -0.04 3.22 3.03 1s48A1 ASP 268 H -0.07 0.12 0.14 -0.55 8.40 8.04 1s48A1 ASP 268 HA -0.18 0.36 0.63 -0.75 4.63 4.68 1s48A1 ASP 268 HB2 -0.09 0.08 0.13 -0.04 2.71 2.79 1s48A1 ASP 268 HB3 -0.08 -0.02 0.16 -0.04 2.70 2.72 1s48A1 VAL 269 H -0.39 0.58 0.09 -0.55 8.24 7.97 1s48A1 VAL 269 HA -0.20 0.12 0.73 -0.75 4.13 4.03 1s48A1 VAL 269 HB -0.45 -0.05 0.09 -0.04 2.12 1.66 1s48A1 VAL 269 HG13 -0.17 0.04 -0.36 -0.04 0.97 0.45 1s48A1 VAL 269 HG23 -1.20 0.07 -0.35 -0.04 0.95 -0.57 1s48A1 SER 270 H -0.21 0.13 -0.06 -0.55 8.46 7.78 1s48A1 SER 270 HA -0.15 0.15 0.38 -0.75 4.49 4.11 1s48A1 SER 270 HB2 -0.13 0.06 0.11 -0.04 3.95 3.95 1s48A1 SER 270 HB3 -0.09 -0.07 0.10 -0.04 3.93 3.83 1s48A1 ASP 271 H -0.07 0.09 -0.13 -0.55 8.40 7.74 1s48A1 ASP 271 HA -0.00 0.06 0.31 -0.75 4.63 4.24 1s48A1 ASP 271 HB2 -0.02 -0.03 0.02 -0.04 2.71 2.64 1s48A1 ASP 271 HB3 -0.00 0.05 -0.05 -0.04 2.70 2.67 1s48A1 ASP 272 H -0.02 -0.00 -0.31 -0.55 8.40 7.52 1s48A1 ASP 272 HA 0.08 -0.07 0.33 -0.75 4.63 4.22 1s48A1 ASP 272 HB2 0.00 0.08 0.14 -0.04 2.71 2.90 1s48A1 ASP 272 HB3 0.20 0.20 0.05 -0.04 2.70 3.10 1s48A1 TRP 273 H 0.18 0.48 -0.01 -0.55 7.97 8.07 1s48A1 TRP 273 HA -0.00 0.16 0.28 -0.75 4.62 4.30 1s48A1 TRP 273 HB2 -0.01 -0.04 0.09 -0.04 3.23 3.22 1s48A1 TRP 273 HB3 -0.01 -0.00 -0.03 -0.04 3.23 3.15 1s48A1 TRP 273 HD1 -0.00 0.10 0.09 -0.04 7.22 7.36 1s48A1 TRP 273 HE1 -0.00 0.36 -0.13 -0.04 10.20 10.39 1s48A1 TRP 273 HE3 -0.01 0.04 -0.09 -0.04 7.59 7.48 1s48A1 TRP 273 HZ2 -0.00 0.04 -0.08 -0.04 7.44 7.36 1s48A1 TRP 273 HZ3 -0.00 0.11 -0.63 -0.04 7.13 6.56 1s48A1 TRP 273 HH2 -0.00 0.09 -0.08 -0.04 7.19 7.16 1s48A1 GLN 274 H 0.14 0.46 -0.23 -0.55 8.47 8.29 1s48A1 GLN 274 HA 0.09 -0.04 0.38 -0.75 4.36 4.02 1s48A1 GLN 274 HB2 0.04 0.11 0.14 -0.04 2.15 2.40 1s48A1 GLN 274 HB3 0.03 -0.10 -0.03 -0.04 2.02 1.88 1s48A1 GLN 274 HG2 0.02 -0.10 0.02 -0.04 2.40 2.30 1s48A1 GLN 274 HG3 0.05 0.03 0.00 -0.04 2.39 2.44 1s48A1 GLN 274 HE21 -0.03 -0.11 -0.12 -0.04 6.97 6.67 1s48A1 GLN 274 HE22 -0.00 0.05 -0.06 -0.04 7.69 7.63 1s48A1 ALA 275 H 0.09 0.44 -0.44 -0.55 8.40 7.94 1s48A1 ALA 275 HA 0.04 0.03 0.74 -0.75 4.34 4.40 1s48A1 ALA 275 HB3 0.04 -0.04 0.08 -0.04 1.41 1.45 1s48A1 GLY 276 H 0.03 -0.00 0.11 -0.55 8.43 8.02 1s48A1 GLY 276 HA2 0.00 0.09 0.30 -0.51 4.01 3.90 1s48A1 GLY 276 HA3 0.01 -0.09 0.34 -0.51 4.01 3.76 1s48A1 ASP 277 H 0.05 -0.03 -0.14 -0.55 8.40 7.73 1s48A1 ASP 277 HA 0.04 -0.09 0.22 -0.75 4.63 4.05 1s48A1 ASP 277 HB2 0.06 -0.05 0.09 -0.04 2.71 2.77 1s48A1 ASP 277 HB3 0.10 0.04 0.11 -0.04 2.70 2.91 1s48A1 LEU 278 H -0.01 0.06 0.14 -0.55 8.37 8.02 1s48A1 LEU 278 HA -0.27 0.17 0.57 -0.75 4.35 4.06 1s48A1 LEU 278 HB2 -0.14 -0.11 0.20 -0.04 1.64 1.55 1s48A1 LEU 278 HB3 -0.33 -0.02 0.21 -0.04 1.64 1.46 1s48A1 LEU 278 HG -0.25 0.25 0.06 -0.04 1.64 1.67 1s48A1 LEU 278 HD13 -0.17 -0.04 0.05 -0.04 0.93 0.73 1s48A1 LEU 278 HD23 -0.89 -0.00 0.03 -0.04 0.89 -0.01 1s48A1 VAL 279 H 0.33 0.29 -0.44 -0.55 8.24 7.86 1s48A1 VAL 279 HA 0.13 -0.05 0.30 -0.75 4.13 3.76 1s48A1 VAL 279 HB 0.12 0.01 0.08 -0.04 2.12 2.29 1s48A1 VAL 279 HG13 0.15 0.03 -0.04 -0.04 0.97 1.07 1s48A1 VAL 279 HG23 0.17 -0.01 -0.32 -0.04 0.95 0.75 1s48A1 VAL 280 H 0.11 0.03 0.20 -0.55 8.24 8.03 1s48A1 VAL 280 HA 0.21 0.26 0.74 -0.75 4.13 4.58 1s48A1 VAL 280 HB 0.06 -0.08 0.11 -0.04 2.12 2.16 1s48A1 VAL 280 HG13 0.05 -0.01 -0.05 -0.04 0.97 0.92 1s48A1 VAL 280 HG23 0.04 0.04 0.01 -0.04 0.95 1.00 1s48A1 GLU 281 H 0.09 0.17 0.08 -0.55 8.60 8.40 1s48A1 GLU 281 HA 0.04 0.15 0.41 -0.75 4.29 4.14 1s48A1 GLU 281 HB2 0.03 0.10 0.07 -0.04 2.09 2.25 1s48A1 GLU 281 HB3 0.04 0.13 -0.04 -0.04 1.99 2.07 1s48A1 GLU 281 HG2 0.05 -0.11 -0.19 -0.04 2.34 2.05 1s48A1 GLU 281 HG3 0.04 -0.03 -0.27 -0.04 2.34 2.03 1s48A1 LYS 282 H 0.02 0.51 0.19 -0.55 8.42 8.58 1s48A1 LYS 282 HA 0.03 0.15 1.01 -0.75 4.32 4.76 1s48A1 LYS 282 HB2 -0.01 0.01 -0.20 -0.04 1.87 1.62 1s48A1 LYS 282 HB3 0.00 0.06 -0.09 -0.04 1.79 1.72 1s48A1 LYS 282 HG2 0.02 0.02 0.03 -0.04 1.46 1.48 1s48A1 LYS 282 HG3 0.01 -0.02 0.04 -0.04 1.46 1.45 1s48A1 LYS 282 HD2 -0.03 0.05 -0.10 -0.04 1.69 1.56 1s48A1 LYS 282 HD3 -0.01 0.02 -0.09 -0.04 1.68 1.56 1s48A1 LYS 282 HE2 0.01 -0.00 -0.03 -0.04 2.99 2.93 1s48A1 LYS 282 HE3 0.00 -0.04 -0.02 -0.04 2.99 2.90 1s48A1 ARG 283 H 0.03 0.11 0.12 -0.55 8.46 8.17 1s48A1 ARG 283 HA 0.05 0.01 0.36 -0.75 4.34 4.01 1s48A1 ARG 283 HB2 0.04 0.01 -0.05 -0.04 1.90 1.86 1s48A1 ARG 283 HB3 0.04 0.08 0.04 -0.04 1.80 1.92 1s48A1 ARG 283 HG2 0.03 0.05 0.02 -0.04 1.67 1.72 1s48A1 ARG 283 HG3 0.03 -0.01 0.05 -0.04 1.67 1.70 1s48A1 ARG 283 HD2 0.03 -0.03 0.16 -0.04 3.22 3.34 1s48A1 ARG 283 HD3 0.03 -0.05 0.15 -0.04 3.22 3.31 1s48A1 PRO 284 HA 0.06 0.15 0.70 -0.51 4.44 4.84 1s48A1 PRO 284 HB2 0.13 -0.05 -0.07 -0.04 2.28 2.24 1s48A1 PRO 284 HB3 0.07 0.06 -0.18 -0.04 2.02 1.93 1s48A1 PRO 284 HG2 0.21 -0.05 0.00 -0.04 2.03 2.16 1s48A1 PRO 284 HG3 0.17 0.16 0.04 -0.04 2.03 2.36 1s48A1 PRO 284 HD2 0.09 0.04 0.12 -0.04 3.68 3.89 1s48A1 PRO 284 HD3 0.07 0.09 0.19 -0.04 3.65 3.96 1s48A1 ARG 285 H 0.07 0.18 0.18 -0.55 8.46 8.35 1s48A1 ARG 285 HA 0.08 0.13 0.59 -0.75 4.34 4.40 1s48A1 ARG 285 HB2 0.07 -0.05 0.08 -0.04 1.90 1.95 1s48A1 ARG 285 HB3 0.08 0.03 -0.05 -0.04 1.80 1.82 1s48A1 ARG 285 HG2 0.05 0.03 -0.04 -0.04 1.67 1.67 1s48A1 ARG 285 HG3 0.05 0.03 -0.02 -0.04 1.67 1.69 1s48A1 ARG 285 HD2 0.04 0.00 -0.03 -0.04 3.22 3.19 1s48A1 ARG 285 HD3 0.05 -0.01 -0.04 -0.04 3.22 3.17 1s48A1 VAL 286 H 0.11 0.18 0.10 -0.55 8.24 8.08 1s48A1 VAL 286 HA 0.29 0.17 0.69 -0.75 4.13 4.53 1s48A1 VAL 286 HB 0.22 -0.00 -0.15 -0.04 2.12 2.14 1s48A1 VAL 286 HG13 0.13 0.01 -0.13 -0.04 0.97 0.94 1s48A1 VAL 286 HG23 0.08 -0.01 0.06 -0.04 0.95 1.05 1s48A1 ILE 287 H 0.19 0.71 0.30 -0.55 8.25 8.91 1s48A1 ILE 287 HA 0.14 0.07 0.75 -0.75 4.18 4.39 1s48A1 ILE 287 HB 0.15 0.02 0.16 -0.04 1.89 2.18 1s48A1 ILE 287 HG12 0.08 0.01 -0.11 -0.04 1.49 1.43 1s48A1 ILE 287 HG13 0.09 0.03 -0.05 -0.04 1.21 1.24 1s48A1 ILE 287 HG23 0.12 -0.01 -0.24 -0.04 0.93 0.76 1s48A1 ILE 287 HD13 0.01 0.00 -0.05 -0.04 0.88 0.80 1s48A1 GLN 288 H 0.16 0.10 0.17 -0.55 8.47 8.35 1s48A1 GLN 288 HA 0.12 0.36 0.93 -0.75 4.36 5.02 1s48A1 GLN 288 HB2 0.11 -0.14 0.10 -0.04 2.15 2.18 1s48A1 GLN 288 HB3 0.06 0.05 -0.11 -0.04 2.02 1.97 1s48A1 GLN 288 HG2 0.17 0.00 -0.30 -0.04 2.40 2.24 1s48A1 GLN 288 HG3 0.15 0.05 -0.24 -0.04 2.39 2.30 1s48A1 GLN 288 HE21 0.11 0.08 -0.09 -0.04 6.97 7.03 1s48A1 GLN 288 HE22 0.11 -0.03 0.04 -0.04 7.69 7.77 1s48A1 TYR 289 H -0.16 0.55 0.26 -0.55 8.29 8.38 1s48A1 TYR 289 HA 0.00 0.14 0.69 -0.75 4.56 4.63 1s48A1 TYR 289 HB2 -0.00 0.13 0.04 -0.04 3.06 3.18 1s48A1 TYR 289 HB3 0.02 -0.05 -0.31 -0.04 2.98 2.59 1s48A1 TYR 289 HD2 -0.00 0.21 -0.19 -0.04 7.15 7.12 1s48A1 TYR 289 HE2 0.01 -0.04 -0.18 -0.04 6.85 6.60 1s48A1 PRO 290 HA -0.33 0.28 0.52 -0.51 4.44 4.39 1s48A1 PRO 290 HB2 0.10 -0.06 -0.04 -0.04 2.28 2.24 1s48A1 PRO 290 HB3 0.14 -0.03 0.06 -0.04 2.02 2.14 1s48A1 PRO 290 HG2 0.18 0.06 0.02 -0.04 2.03 2.25 1s48A1 PRO 290 HG3 0.22 0.12 -0.03 -0.04 2.03 2.30 1s48A1 PRO 290 HD2 0.15 0.36 -0.11 -0.04 3.68 4.04 1s48A1 PRO 290 HD3 0.10 0.14 -0.07 -0.04 3.65 3.78 1s48A1 GLU 291 H -0.10 0.07 0.15 -0.55 8.60 8.18 1s48A1 GLU 291 HA 0.02 0.40 0.93 -0.75 4.29 4.89 1s48A1 GLU 291 HB2 -0.25 0.04 0.02 -0.04 2.09 1.85 1s48A1 GLU 291 HB3 -0.14 -0.03 0.19 -0.04 1.99 1.97 1s48A1 GLU 291 HG2 0.06 -0.16 0.16 -0.04 2.34 2.36 1s48A1 GLU 291 HG3 0.07 0.25 0.13 -0.04 2.34 2.74 1s48A1 ALA 292 H 0.10 0.23 -0.16 -0.55 8.40 8.03 1s48A1 ALA 292 HA 0.08 -0.06 0.30 -0.75 4.34 3.91 1s48A1 ALA 292 HB3 0.07 0.13 0.04 -0.04 1.41 1.61 1s48A1 LYS 293 H 0.08 -0.43 -0.30 -0.55 8.42 7.21 1s48A1 LYS 293 HA 0.12 0.13 0.52 -0.75 4.32 4.33 1s48A1 LYS 293 HB2 0.08 0.16 -0.09 -0.04 1.87 1.98 1s48A1 LYS 293 HB3 0.09 -0.00 -0.05 -0.04 1.79 1.78 1s48A1 LYS 293 HG2 0.09 -0.06 0.14 -0.04 1.46 1.59 1s48A1 LYS 293 HG3 0.07 0.18 -0.02 -0.04 1.46 1.65 1s48A1 LYS 293 HD2 0.08 -0.02 -0.05 -0.04 1.69 1.67 1s48A1 LYS 293 HD3 0.08 -0.06 0.01 -0.04 1.68 1.67 1s48A1 LYS 293 HE2 0.07 0.07 0.02 -0.04 2.99 3.11 1s48A1 LYS 293 HE3 0.06 -0.01 0.02 -0.04 2.99 3.02 1s48A1 THR 294 H 0.07 0.26 -0.02 -0.55 8.28 8.05 1s48A1 THR 294 HA 0.10 0.20 0.37 -0.75 4.39 4.31 1s48A1 THR 294 HB 0.08 -0.24 0.12 -0.04 4.32 4.23 1s48A1 THR 294 HG23 0.21 0.06 0.00 -0.04 1.22 1.46 1s48A1 ARG 295 H 0.09 -0.31 -0.21 -0.55 8.46 7.47 1s48A1 ARG 295 HA 0.09 0.20 0.49 -0.75 4.34 4.36 1s48A1 ARG 295 HB2 0.08 -0.20 0.08 -0.04 1.90 1.81 1s48A1 ARG 295 HB3 0.07 0.17 -0.08 -0.04 1.80 1.92 1s48A1 ARG 295 HG2 0.09 0.15 0.04 -0.04 1.67 1.91 1s48A1 ARG 295 HG3 0.10 -0.21 -0.13 -0.04 1.67 1.39 1s48A1 ARG 295 HD2 0.05 0.05 -0.02 -0.04 3.22 3.25 1s48A1 ARG 295 HD3 0.08 0.23 0.00 -0.04 3.22 3.50 1s48A1 LEU 296 H 0.09 -0.01 -0.31 -0.55 8.37 7.60 1s48A1 LEU 296 HA 0.04 0.12 0.29 -0.75 4.35 4.05 1s48A1 LEU 296 HB2 0.16 0.02 -0.06 -0.04 1.64 1.72 1s48A1 LEU 296 HB3 0.15 0.05 -0.08 -0.04 1.64 1.72 1s48A1 LEU 296 HG 0.13 0.08 -0.06 -0.04 1.64 1.76 1s48A1 LEU 296 HD13 0.10 -0.00 -0.16 -0.04 0.93 0.82 1s48A1 LEU 296 HD23 0.31 -0.01 -0.09 -0.04 0.89 1.06 1s48A1 ALA 297 H 0.10 0.30 -0.50 -0.55 8.40 7.74 1s48A1 ALA 297 HA 0.05 0.06 0.38 -0.75 4.34 4.07 1s48A1 ALA 297 HB3 0.15 0.01 0.06 -0.04 1.41 1.58 1s48A1 ILE 298 H 0.11 0.42 -0.12 -0.55 8.25 8.12 1s48A1 ILE 298 HA 0.32 0.05 0.41 -0.75 4.18 4.20 1s48A1 ILE 298 HB 0.09 0.00 0.22 -0.04 1.89 2.16 1s48A1 ILE 298 HG12 0.11 0.01 0.03 -0.04 1.49 1.59 1s48A1 ILE 298 HG13 0.11 0.03 0.14 -0.04 1.21 1.45 1s48A1 ILE 298 HG23 0.10 -0.01 -0.15 -0.04 0.93 0.83 1s48A1 ILE 298 HD13 0.04 -0.03 0.01 -0.04 0.88 0.85 1s48A1 THR 299 H 0.04 0.61 -0.01 -0.55 8.28 8.37 1s48A1 THR 299 HA 0.01 0.01 0.35 -0.75 4.39 4.01 1s48A1 THR 299 HB 0.02 -0.04 0.05 -0.04 4.32 4.30 1s48A1 THR 299 HG23 0.08 0.00 -0.10 -0.04 1.22 1.16 1s48A1 LYS 300 H -0.09 0.42 -0.37 -0.55 8.42 7.82 1s48A1 LYS 300 HA -0.18 -0.02 0.36 -0.75 4.32 3.72 1s48A1 LYS 300 HB2 -0.43 0.02 0.13 -0.04 1.87 1.55 1s48A1 LYS 300 HB3 -0.28 0.09 0.12 -0.04 1.79 1.68 1s48A1 LYS 300 HG2 -0.40 -0.05 -0.14 -0.04 1.46 0.82 1s48A1 LYS 300 HG3 -0.55 -0.00 0.02 -0.04 1.46 0.89 1s48A1 LYS 300 HD2 -1.87 -0.07 -0.03 -0.04 1.69 -0.31 1s48A1 LYS 300 HD3 -0.69 -0.01 -0.05 -0.04 1.68 0.89 1s48A1 LYS 300 HE2 -1.13 -0.03 -0.01 -0.04 2.99 1.78 1s48A1 LYS 300 HE3 -1.59 -0.08 0.01 -0.04 2.99 1.29 1s48A1 VAL 301 H -0.31 0.35 -0.25 -0.55 8.24 7.48 1s48A1 VAL 301 HA -0.52 -0.04 0.67 -0.75 4.13 3.49 1s48A1 VAL 301 HB -1.84 -0.10 0.08 -0.04 2.12 0.22 1s48A1 VAL 301 HG13 -0.59 0.08 0.06 -0.04 0.97 0.48 1s48A1 VAL 301 HG23 -1.44 0.03 0.05 -0.04 0.95 -0.44 1s48A1 TYR 303 HA -0.03 -0.04 0.31 -0.75 4.56 4.04 1s48A1 TYR 303 HB2 -0.11 0.14 -0.01 -0.04 3.06 3.04 1s48A1 TYR 303 HB3 -0.09 -0.05 -0.05 -0.04 2.98 2.76 1s48A1 TYR 303 HD2 -0.07 0.00 -0.17 -0.04 7.15 6.87 1s48A1 TYR 303 HE2 -0.03 0.05 -0.04 -0.04 6.85 6.79 1s48A1 ASN 304 H 0.14 0.32 0.26 -0.55 8.53 8.70 1s48A1 ASN 304 HA -0.05 0.02 0.39 -0.75 4.76 4.36 1s48A1 ASN 304 HB2 -0.34 0.03 0.15 -0.04 2.88 2.68 1s48A1 ASN 304 HB3 -0.71 0.04 0.02 -0.04 2.79 2.09 1s48A1 ASN 304 HD21 -0.23 -0.01 0.04 -0.04 7.03 6.78 1s48A1 ASN 304 HD22 -0.50 0.02 0.05 -0.04 7.74 7.26 1s48A1 TRP 305 H 0.52 0.15 -0.15 -0.55 7.97 7.95 1s48A1 TRP 305 HA 0.13 0.18 0.53 -0.75 4.62 4.71 1s48A1 TRP 305 HB2 0.39 0.06 0.00 -0.04 3.23 3.65 1s48A1 TRP 305 HB3 0.20 -0.04 0.01 -0.04 3.23 3.35 1s48A1 TRP 305 HD1 -0.02 -0.06 -0.21 -0.04 7.22 6.90 1s48A1 TRP 305 HE1 -0.03 -0.05 -0.16 -0.04 10.20 9.91 1s48A1 TRP 305 HE3 -0.03 0.01 -0.04 -0.04 7.59 7.49 1s48A1 TRP 305 HZ2 -0.06 0.08 -0.30 -0.04 7.44 7.13 1s48A1 TRP 305 HZ3 0.03 0.03 -0.11 -0.04 7.13 7.03 1s48A1 TRP 305 HH2 -0.04 0.06 -0.14 -0.04 7.19 7.03 1s48A1 VAL 306 H 0.17 0.12 -0.17 -0.55 8.24 7.80 1s48A1 VAL 306 HA -0.26 -0.04 0.36 -0.75 4.13 3.43 1s48A1 VAL 306 HB -0.04 0.07 0.04 -0.04 2.12 2.15 1s48A1 VAL 306 HG13 -0.09 0.06 -0.17 -0.04 0.97 0.73 1s48A1 VAL 306 HG23 0.13 -0.03 -0.20 -0.04 0.95 0.81 1s48A1 LYS 307 H -0.29 0.64 -0.14 -0.55 8.42 8.08 1s48A1 LYS 307 HA -0.24 0.06 0.54 -0.75 4.32 3.92 1s48A1 LYS 307 HB2 -0.89 0.37 0.14 -0.04 1.87 1.45 1s48A1 LYS 307 HB3 -0.44 -0.07 0.01 -0.04 1.79 1.25 1s48A1 LYS 307 HG2 -0.97 -0.01 0.01 -0.04 1.46 0.45 1s48A1 LYS 307 HG3 -0.27 -0.05 0.06 -0.04 1.46 1.16 1s48A1 LYS 307 HD2 -0.25 0.01 -0.15 -0.04 1.69 1.25 1s48A1 LYS 307 HD3 -0.47 -0.02 -0.02 -0.04 1.68 1.13 1s48A1 LYS 307 HE2 -0.09 0.02 -0.00 -0.04 2.99 2.88 1s48A1 LYS 307 HE3 -0.08 0.02 0.03 -0.04 2.99 2.93 1s48A1 GLN 308 H -0.36 0.15 -1.25 -0.55 8.47 6.46 1s48A1 GLN 308 HA -0.31 0.12 0.24 -0.75 4.36 3.66 1s48A1 GLN 308 HB2 -0.31 -0.04 -0.37 -0.04 2.15 1.39 1s48A1 GLN 308 HB3 -0.26 -0.06 0.15 -0.04 2.02 1.82 1s48A1 GLN 308 HG2 -0.90 0.17 0.03 -0.04 2.40 1.66 1s48A1 GLN 308 HG3 -1.29 -0.11 -0.01 -0.04 2.39 0.93 1s48A1 GLN 308 HE21 -0.86 -0.08 0.02 -0.04 6.97 6.01 1s48A1 GLN 308 HE22 -1.68 0.25 0.11 -0.04 7.69 6.33 1s48A1 GLN 309 H -0.13 0.11 -0.37 -0.55 8.47 7.54 1s48A1 GLN 309 HA -0.04 0.05 0.41 -0.75 4.36 4.02 1s48A1 GLN 309 HB2 -0.07 -0.02 0.15 -0.04 2.15 2.16 1s48A1 GLN 309 HB3 -0.02 -0.07 0.05 -0.04 2.02 1.94 1s48A1 GLN 309 HG2 -0.10 0.10 -0.13 -0.04 2.40 2.23 1s48A1 GLN 309 HG3 0.11 -0.08 -0.08 -0.04 2.39 2.29 1s48A1 GLN 309 HE21 0.10 -0.06 -0.02 -0.04 6.97 6.96 1s48A1 GLN 309 HE22 -0.02 0.10 -0.03 -0.04 7.69 7.70 1s48A1 PRO 310 HA -0.01 0.01 0.42 -0.51 4.44 4.36 1s48A1 PRO 310 HB2 0.08 -0.00 0.04 -0.04 2.28 2.36 1s48A1 PRO 310 HB3 0.03 0.02 0.02 -0.04 2.02 2.05 1s48A1 PRO 310 HG2 -0.10 0.01 0.04 -0.04 2.03 1.94 1s48A1 PRO 310 HG3 -0.04 0.01 0.04 -0.04 2.03 2.00 1s48A1 PRO 310 HD2 -0.18 0.07 0.11 -0.04 3.68 3.63 1s48A1 PRO 310 HD3 -0.10 0.04 0.11 -0.04 3.65 3.66 1s48A1 VAL 311 H -0.00 0.09 0.27 -0.55 8.24 8.04 1s48A1 VAL 311 HA -0.08 0.05 0.44 -0.75 4.13 3.78 1s48A1 VAL 311 HB 0.03 -0.08 0.21 -0.04 2.12 2.23 1s48A1 VAL 311 HG13 0.11 -0.02 0.03 -0.04 0.97 1.05 1s48A1 VAL 311 HG23 0.04 0.06 0.19 -0.04 0.95 1.20 1s48A1 VAL 312 H -0.13 0.16 0.21 -0.55 8.24 7.93 1s48A1 VAL 312 HA 0.02 0.19 0.82 -0.75 4.13 4.41 1s48A1 VAL 312 HB 0.01 -0.05 0.12 -0.04 2.12 2.16 1s48A1 VAL 312 HG13 -0.18 0.11 -0.18 -0.04 0.97 0.68 1s48A1 VAL 312 HG23 -0.05 0.00 -0.09 -0.04 0.95 0.77 1s48A1 ILE 313 H -0.08 0.06 -0.04 -0.55 8.25 7.64 1s48A1 ILE 313 HA 0.06 0.28 0.88 -0.75 4.18 4.65 1s48A1 ILE 313 HB -0.16 -0.09 0.13 -0.04 1.89 1.73 1s48A1 ILE 313 HG12 -0.02 0.09 -0.13 -0.04 1.49 1.40 1s48A1 ILE 313 HG13 -0.41 -0.12 -0.04 -0.04 1.21 0.59 1s48A1 ILE 313 HG23 -0.00 0.03 -0.14 -0.04 0.93 0.78 1s48A1 ILE 313 HD13 -0.63 -0.01 0.01 -0.04 0.88 0.20 1s48A1 PRO 314 HA 0.01 -0.02 0.34 -0.51 4.44 4.26 1s48A1 PRO 314 HB2 -0.04 -0.01 0.01 -0.04 2.28 2.20 1s48A1 PRO 314 HB3 -0.03 0.02 0.03 -0.04 2.02 2.00 1s48A1 PRO 314 HG2 -0.02 0.04 0.01 -0.04 2.03 2.02 1s48A1 PRO 314 HG3 0.01 0.10 0.06 -0.04 2.03 2.16 1s48A1 PRO 314 HD2 0.04 0.05 0.11 -0.04 3.68 3.84 1s48A1 PRO 314 HD3 0.08 0.37 0.26 -0.04 3.65 4.32 1s48A1 GLY 315 H -0.01 0.10 0.18 -0.55 8.43 8.15 1s48A1 GLY 315 HA2 -0.04 0.01 0.39 -0.51 4.01 3.86 1s48A1 GLY 315 HA3 -0.11 0.15 0.32 -0.51 4.01 3.85 1s48A1 TYR 316 H 0.12 0.49 -0.18 -0.55 8.29 8.18 1s48A1 TYR 316 HA -0.03 0.21 0.66 -0.75 4.56 4.64 1s48A1 TYR 316 HB2 -0.08 0.03 0.09 -0.04 3.06 3.07 1s48A1 TYR 316 HB3 -0.07 0.01 0.25 -0.04 2.98 3.12 1s48A1 TYR 316 HD2 -0.09 0.07 0.06 -0.04 7.15 7.15 1s48A1 TYR 316 HE2 -0.12 0.06 -0.07 -0.04 6.85 6.68 1s48A1 GLU 317 H -0.11 0.67 0.43 -0.55 8.60 9.05 1s48A1 GLU 317 HA -0.17 0.09 0.49 -0.75 4.29 3.95 1s48A1 GLU 317 HB2 0.12 0.08 0.09 -0.04 2.09 2.34 1s48A1 GLU 317 HB3 0.03 -0.02 0.03 -0.04 1.99 1.98 1s48A1 GLU 317 HG2 0.11 -0.04 -0.04 -0.04 2.34 2.33 1s48A1 GLU 317 HG3 -0.05 0.00 0.04 -0.04 2.34 2.29 1s48A1 GLY 318 H -1.76 0.11 -0.53 -0.55 8.43 5.70 1s48A1 GLY 318 HA2 -0.46 0.01 0.28 -0.51 4.01 3.34 1s48A1 GLY 318 HA3 -1.19 0.03 0.22 -0.51 4.01 2.57 1s48A1 LYS 319 H -0.28 0.19 -0.18 -0.55 8.42 7.60 1s48A1 LYS 319 HA -0.09 0.18 0.64 -0.75 4.32 4.29 1s48A1 LYS 319 HB2 -0.04 -0.03 0.07 -0.04 1.87 1.83 1s48A1 LYS 319 HB3 -0.03 0.20 0.10 -0.04 1.79 2.02 1s48A1 LYS 319 HG2 0.11 -0.08 -0.19 -0.04 1.46 1.26 1s48A1 LYS 319 HG3 0.10 -0.03 0.03 -0.04 1.46 1.51 1s48A1 LYS 319 HD2 0.04 0.41 0.10 -0.04 1.69 2.20 1s48A1 LYS 319 HD3 0.01 -0.10 0.08 -0.04 1.68 1.62 1s48A1 LYS 319 HE2 -0.02 -0.05 -0.04 -0.04 2.99 2.84 1s48A1 LYS 319 HE3 -0.00 0.10 -0.01 -0.04 2.99 3.04 1s48A1 THR 320 H -0.22 0.38 -0.49 -0.55 8.28 7.40 1s48A1 THR 320 HA -0.14 0.16 0.71 -0.75 4.39 4.38 1s48A1 THR 320 HB -0.18 0.18 0.15 -0.04 4.32 4.43 1s48A1 THR 320 HG23 -0.16 0.05 -0.18 -0.04 1.22 0.89 1s48A1 PRO 321 HA -0.36 0.02 0.33 -0.51 4.44 3.92 1s48A1 PRO 321 HB2 -0.77 -0.02 -0.06 -0.04 2.28 1.39 1s48A1 PRO 321 HB3 -1.14 -0.02 0.03 -0.04 2.02 0.86 1s48A1 PRO 321 HG2 -0.14 0.03 -0.07 -0.04 2.03 1.81 1s48A1 PRO 321 HG3 -0.13 -0.00 -0.10 -0.04 2.03 1.76 1s48A1 PRO 321 HD2 -0.16 0.09 0.14 -0.04 3.68 3.71 1s48A1 PRO 321 HD3 -0.12 0.33 0.22 -0.04 3.65 4.04 1s48A1 LEU 322 H -0.49 0.11 0.16 -0.55 8.37 7.60 1s48A1 LEU 322 HA -0.38 0.17 0.58 -0.75 4.35 3.97 1s48A1 LEU 322 HB2 -0.34 -0.02 0.14 -0.04 1.64 1.37 1s48A1 LEU 322 HB3 -0.37 0.07 -0.06 -0.04 1.64 1.24 1s48A1 LEU 322 HG -0.38 0.04 0.01 -0.04 1.64 1.26 1s48A1 LEU 322 HD13 -0.63 0.02 -0.04 -0.04 0.93 0.24 1s48A1 LEU 322 HD23 -0.44 -0.00 0.04 -0.04 0.89 0.44 1s48A1 PHE 323 H -0.94 0.05 -0.12 -0.55 8.34 6.77 1s48A1 PHE 323 HA -0.10 0.23 0.54 -0.75 4.62 4.53 1s48A1 PHE 323 HB2 -0.10 0.08 0.21 -0.04 3.15 3.29 1s48A1 PHE 323 HB3 -0.17 0.08 0.05 -0.04 3.06 2.98 1s48A1 PHE 323 HD2 -0.21 0.06 -0.18 -0.04 7.28 6.91 1s48A1 PHE 323 HE2 -0.61 0.03 -0.07 -0.04 7.38 6.69 1s48A1 PHE 323 HZ -0.39 -0.03 -0.06 -0.04 7.32 6.80 1s48A1 ASN 324 H -0.14 0.09 -0.58 -0.55 8.53 7.35 1s48A1 ASN 324 HA 0.10 0.15 0.63 -0.75 4.76 4.89 1s48A1 ASN 324 HB2 0.06 -0.05 0.15 -0.04 2.88 3.00 1s48A1 ASN 324 HB3 0.17 0.18 -0.15 -0.04 2.79 2.94 1s48A1 ASN 324 HD21 -0.02 0.00 -0.08 -0.04 7.03 6.89 1s48A1 ASN 324 HD22 0.18 0.11 -0.10 -0.04 7.74 7.89 1s48A1 ILE 325 H -0.18 0.27 0.04 -0.55 8.25 7.83 1s48A1 ILE 325 HA -0.10 0.14 0.57 -0.75 4.18 4.03 1s48A1 ILE 325 HB -0.23 0.17 0.06 -0.04 1.89 1.85 1s48A1 ILE 325 HG12 -0.42 -0.05 -0.40 -0.04 1.49 0.58 1s48A1 ILE 325 HG13 -0.20 -0.03 -0.04 -0.04 1.21 0.89 1s48A1 ILE 325 HG23 -0.58 0.02 0.13 -0.04 0.93 0.46 1s48A1 ILE 325 HD13 -0.00 0.02 -0.09 -0.04 0.88 0.77 1s48A1 PHE 326 H -0.15 0.26 -0.06 -0.55 8.34 7.83 1s48A1 PHE 326 HA 0.08 0.09 0.34 -0.75 4.62 4.38 1s48A1 PHE 326 HB2 0.07 0.12 -0.15 -0.04 3.15 3.14 1s48A1 PHE 326 HB3 0.12 -0.05 -0.06 -0.04 3.06 3.03 1s48A1 PHE 326 HD2 -0.10 0.04 -0.19 -0.04 7.28 6.99 1s48A1 PHE 326 HE2 -0.11 0.00 -0.26 -0.04 7.38 6.97 1s48A1 PHE 326 HZ -0.03 0.19 -0.28 -0.04 7.32 7.16 1s48A1 ASP 327 H 0.17 0.20 -0.60 -0.55 8.40 7.61 1s48A1 ASP 327 HA 0.21 -0.01 0.47 -0.75 4.63 4.56 1s48A1 ASP 327 HB2 0.11 0.19 0.09 -0.04 2.71 3.06 1s48A1 ASP 327 HB3 0.11 0.03 -0.02 -0.04 2.70 2.77 1s48A1 LYS 328 H 0.08 0.37 -0.12 -0.55 8.42 8.20 1s48A1 LYS 328 HA 0.08 0.06 0.51 -0.75 4.32 4.22 1s48A1 LYS 328 HB2 0.06 -0.02 0.11 -0.04 1.87 1.98 1s48A1 LYS 328 HB3 0.04 0.08 0.15 -0.04 1.79 2.03 1s48A1 LYS 328 HG2 0.01 0.23 0.12 -0.04 1.46 1.78 1s48A1 LYS 328 HG3 0.10 -0.05 -0.31 -0.04 1.46 1.16 1s48A1 LYS 328 HD2 0.05 -0.03 0.00 -0.04 1.69 1.67 1s48A1 LYS 328 HD3 0.00 0.04 0.02 -0.04 1.68 1.70 1s48A1 LYS 328 HE2 0.00 0.00 -0.03 -0.04 2.99 2.92 1s48A1 LYS 328 HE3 0.17 -0.02 -0.06 -0.04 2.99 3.04 1s48A1 VAL 329 H 0.16 0.31 -0.36 -0.55 8.24 7.81 1s48A1 VAL 329 HA 0.28 0.08 0.48 -0.75 4.13 4.21 1s48A1 VAL 329 HB 0.35 -0.02 0.04 -0.04 2.12 2.44 1s48A1 VAL 329 HG13 0.47 -0.01 -0.18 -0.04 0.97 1.21 1s48A1 VAL 329 HG23 -0.22 0.04 -0.11 -0.04 0.95 0.62 1s48A1 ARG 330 H 0.21 0.48 -0.30 -0.55 8.46 8.29 1s48A1 ARG 330 HA -0.51 -0.03 0.36 -0.75 4.34 3.41 1s48A1 ARG 330 HB2 -0.40 0.08 0.11 -0.04 1.90 1.66 1s48A1 ARG 330 HB3 -0.03 0.16 0.12 -0.04 1.80 2.01 1s48A1 ARG 330 HG2 -0.37 -0.07 -0.06 -0.04 1.67 1.12 1s48A1 ARG 330 HG3 -0.12 0.02 -0.13 -0.04 1.67 1.41 1s48A1 ARG 330 HD2 -0.32 -0.04 0.17 -0.04 3.22 2.98 1s48A1 ARG 330 HD3 -2.14 -0.02 0.00 -0.04 3.22 1.03 1s48A1 LYS 331 H 0.10 0.31 -0.44 -0.55 8.42 7.84 1s48A1 LYS 331 HA 0.07 -0.00 0.31 -0.75 4.32 3.94 1s48A1 LYS 331 HB2 0.10 0.24 0.16 -0.04 1.87 2.33 1s48A1 LYS 331 HB3 0.07 0.00 -0.01 -0.04 1.79 1.82 1s48A1 LYS 331 HG2 0.06 0.01 0.05 -0.04 1.46 1.53 1s48A1 LYS 331 HG3 0.05 -0.01 0.04 -0.04 1.46 1.50 1s48A1 LYS 331 HD2 0.03 0.01 -0.03 -0.04 1.69 1.65 1s48A1 LYS 331 HD3 0.04 -0.02 0.02 -0.04 1.68 1.68 1s48A1 LYS 331 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.93 1s48A1 LYS 331 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.96 1s48A1 GLU 332 H 0.19 0.31 -0.18 -0.55 8.60 8.37 1s48A1 GLU 332 HA 0.10 0.02 0.25 -0.75 4.29 3.91 1s48A1 GLU 332 HB2 0.37 0.08 0.03 -0.04 2.09 2.52 1s48A1 GLU 332 HB3 0.30 -0.02 -0.03 -0.04 1.99 2.20 1s48A1 GLU 332 HG2 0.12 -0.02 0.02 -0.04 2.34 2.42 1s48A1 GLU 332 HG3 0.20 0.15 0.13 -0.04 2.34 2.77 1s48A1 TRP 333 H 0.46 0.50 -0.31 -0.55 7.97 8.08 1s48A1 TRP 333 HA 0.28 -0.03 0.30 -0.75 4.62 4.41 1s48A1 TRP 333 HB2 0.29 0.02 0.03 -0.04 3.23 3.54 1s48A1 TRP 333 HB3 -0.08 0.13 0.14 -0.04 3.23 3.38 1s48A1 TRP 333 HD1 -0.08 0.04 -0.21 -0.04 7.22 6.94 1s48A1 TRP 333 HE1 0.06 -0.03 -0.08 -0.04 10.20 10.11 1s48A1 TRP 333 HE3 0.15 0.05 -0.15 -0.04 7.59 7.60 1s48A1 TRP 333 HZ2 0.07 0.08 -0.27 -0.04 7.44 7.28 1s48A1 TRP 333 HZ3 -0.05 0.00 -0.42 -0.04 7.13 6.62 1s48A1 TRP 333 HH2 -0.02 0.09 -0.54 -0.04 7.19 6.68 1s48A1 ASP 334 H 0.24 0.68 -0.11 -0.55 8.40 8.66 1s48A1 ASP 334 HA 0.09 -0.02 0.39 -0.75 4.63 4.34 1s48A1 ASP 334 HB2 0.07 0.19 0.12 -0.04 2.71 3.05 1s48A1 ASP 334 HB3 0.05 -0.10 0.09 -0.04 2.70 2.71 1s48A1 SER 335 H 0.05 0.41 -0.66 -0.55 8.46 7.71 1s48A1 SER 335 HA -0.11 0.05 0.63 -0.75 4.49 4.31 1s48A1 SER 335 HB2 -0.20 -0.11 0.12 -0.04 3.95 3.72 1s48A1 SER 335 HB3 -0.10 0.01 0.01 -0.04 3.93 3.82 1s48A1 PHE 336 H 0.00 0.40 -0.46 -0.55 8.34 7.73 1s48A1 PHE 336 HA -0.10 0.12 0.83 -0.75 4.62 4.72 1s48A1 PHE 336 HB2 -0.36 0.16 -0.02 -0.04 3.15 2.89 1s48A1 PHE 336 HB3 -0.20 -0.27 -0.08 -0.04 3.06 2.46 1s48A1 PHE 336 HD2 -0.13 0.02 -0.07 -0.04 7.28 7.06 1s48A1 PHE 336 HE2 -0.06 0.01 -0.21 -0.04 7.38 7.08 1s48A1 PHE 336 HZ -0.10 -0.03 -0.21 -0.04 7.32 6.93 1s48A1 ASN 337 H 0.07 0.04 0.12 -0.55 8.53 8.21 1s48A1 ASN 337 HA -0.01 0.20 0.67 -0.75 4.76 4.87 1s48A1 ASN 337 HB2 0.01 -0.08 0.17 -0.04 2.88 2.95 1s48A1 ASN 337 HB3 0.00 -0.01 -0.00 -0.04 2.79 2.74 1s48A1 ASN 337 HD21 -0.01 -0.00 0.01 -0.04 7.03 6.99 1s48A1 ASN 337 HD22 0.00 -0.03 0.02 -0.04 7.74 7.70 1s48A1 GLU 338 H -0.02 -0.03 -0.01 -0.55 8.60 7.99 1s48A1 GLU 338 HA -0.06 0.31 0.81 -0.75 4.29 4.60 1s48A1 GLU 338 HB2 -0.00 -0.02 -0.04 -0.04 2.09 1.98 1s48A1 GLU 338 HB3 -0.01 -0.22 0.28 -0.04 1.99 2.00 1s48A1 GLU 338 HG2 0.03 0.06 0.07 -0.04 2.34 2.47 1s48A1 GLU 338 HG3 0.02 0.11 0.13 -0.04 2.34 2.56 1s48A1 PRO 339 HA -0.67 0.13 0.42 -0.51 4.44 3.81 1s48A1 PRO 339 HB2 -2.10 -0.05 -0.07 -0.04 2.28 0.02 1s48A1 PRO 339 HB3 -2.02 0.05 -0.01 -0.04 2.02 -0.01 1s48A1 PRO 339 HG2 -0.81 0.18 -0.03 -0.04 2.03 1.33 1s48A1 PRO 339 HG3 -0.34 -0.01 -0.04 -0.04 2.03 1.60 1s48A1 PRO 339 HD2 -0.27 0.14 -0.12 -0.04 3.68 3.39 1s48A1 PRO 339 HD3 -0.16 -0.03 -1.05 -0.04 3.65 2.37 1s48A1 VAL 340 H -0.47 0.53 0.34 -0.55 8.24 8.09 1s48A1 VAL 340 HA 0.03 0.25 0.75 -0.75 4.13 4.41 1s48A1 VAL 340 HB -0.10 -0.06 -0.22 -0.04 2.12 1.70 1s48A1 VAL 340 HG13 -0.05 -0.03 -0.29 -0.04 0.97 0.57 1s48A1 VAL 340 HG23 -0.17 0.01 -0.02 -0.04 0.95 0.73 1s48A1 ALA 341 H 0.09 0.56 0.33 -0.55 8.40 8.83 1s48A1 ALA 341 HA 0.14 0.35 1.21 -0.75 4.34 5.28 1s48A1 ALA 341 HB3 0.09 -0.02 0.01 -0.04 1.41 1.45 1s48A1 VAL 342 H 0.15 0.56 0.34 -0.55 8.24 8.74 1s48A1 VAL 342 HA 0.05 0.35 1.16 -0.75 4.13 4.93 1s48A1 VAL 342 HB 0.45 -0.07 0.09 -0.04 2.12 2.55 1s48A1 VAL 342 HG13 0.06 0.04 -0.10 -0.04 0.97 0.93 1s48A1 VAL 342 HG23 0.17 0.00 -0.20 -0.04 0.95 0.88 1s48A1 SER 343 H 0.03 0.54 0.31 -0.55 8.46 8.80 1s48A1 SER 343 HA -0.12 0.11 0.96 -0.75 4.49 4.68 1s48A1 SER 343 HB2 0.03 0.00 0.05 -0.04 3.95 3.99 1s48A1 SER 343 HB3 0.01 0.02 0.14 -0.04 3.93 4.06 1s48A1 PHE 344 H -0.11 0.72 0.43 -0.55 8.34 8.83 1s48A1 PHE 344 HA 0.12 0.08 0.68 -0.75 4.62 4.76 1s48A1 PHE 344 HB2 0.08 -0.01 0.16 -0.04 3.15 3.34 1s48A1 PHE 344 HB3 0.11 -0.01 -0.01 -0.04 3.06 3.11 1s48A1 PHE 344 HD2 0.11 0.03 -0.38 -0.04 7.28 7.00 1s48A1 PHE 344 HE2 0.12 0.01 -0.20 -0.04 7.38 7.26 1s48A1 PHE 344 HZ -0.01 -0.02 -0.30 -0.04 7.32 6.95 1s48A1 ASP 345 H 0.22 0.19 0.05 -0.55 8.40 8.31 1s48A1 ASP 345 HA 0.16 0.21 0.95 -0.75 4.63 5.19 1s48A1 ASP 345 HB2 0.11 0.11 -0.01 -0.04 2.71 2.87 1s48A1 ASP 345 HB3 0.09 -0.16 0.23 -0.04 2.70 2.82 1s48A1 THR 346 H 0.24 0.20 -0.08 -0.55 8.28 8.09 1s48A1 THR 346 HA 0.17 0.26 0.35 -0.75 4.39 4.41 1s48A1 THR 346 HB 0.54 -0.16 -0.00 -0.04 4.32 4.65 1s48A1 THR 346 HG23 0.14 0.04 -0.30 -0.04 1.22 1.06 1s48A1 LYS 347 H 0.09 0.82 0.23 -0.55 8.42 9.00 1s48A1 LYS 347 HA 0.09 -0.03 0.54 -0.75 4.32 4.15 1s48A1 LYS 347 HB2 0.05 -0.06 -0.04 -0.04 1.87 1.78 1s48A1 LYS 347 HB3 0.03 0.11 0.04 -0.04 1.79 1.93 1s48A1 LYS 347 HG2 0.03 0.05 -0.31 -0.04 1.46 1.18 1s48A1 LYS 347 HG3 0.04 -0.08 -0.03 -0.04 1.46 1.35 1s48A1 LYS 347 HD2 0.03 -0.06 -0.04 -0.04 1.69 1.58 1s48A1 LYS 347 HD3 0.02 0.04 -0.06 -0.04 1.68 1.64 1s48A1 LYS 347 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.93 1s48A1 LYS 347 HE3 0.01 0.07 -0.04 -0.04 2.99 2.99 1s48A1 ALA 348 H 0.10 0.12 0.14 -0.55 8.40 8.21 1s48A1 ALA 348 HA 0.11 -0.06 0.31 -0.75 4.34 3.95 1s48A1 ALA 348 HB3 0.03 0.05 -0.04 -0.04 1.41 1.41 1s48A1 TRP 349 H 0.32 0.16 -0.19 -0.55 7.97 7.70 1s48A1 TRP 349 HA 0.03 0.18 0.15 -0.75 4.62 4.22 1s48A1 TRP 349 HB2 0.05 0.08 0.04 -0.04 3.23 3.35 1s48A1 TRP 349 HB3 0.05 -0.16 0.08 -0.04 3.23 3.15 1s48A1 TRP 349 HD1 0.04 -0.12 -0.20 -0.04 7.22 6.90 1s48A1 TRP 349 HE1 0.04 0.01 -0.16 -0.04 10.20 10.06 1s48A1 TRP 349 HE3 0.04 -0.06 -0.05 -0.04 7.59 7.48 1s48A1 TRP 349 HZ2 0.02 0.05 -0.23 -0.04 7.44 7.24 1s48A1 TRP 349 HZ3 -0.00 0.01 -0.06 -0.04 7.13 7.04 1s48A1 TRP 349 HH2 -0.02 0.14 -0.23 -0.04 7.19 7.04 1s48A1 ASP 350 H 0.33 0.05 -0.11 -0.55 8.40 8.12 1s48A1 ASP 350 HA 0.12 0.03 0.36 -0.75 4.63 4.39 1s48A1 ASP 350 HB2 0.12 -0.03 0.04 -0.04 2.71 2.81 1s48A1 ASP 350 HB3 0.10 0.21 0.05 -0.04 2.70 3.02 1s48A1 THR 351 H 0.01 0.20 -0.36 -0.55 8.28 7.59 1s48A1 THR 351 HA -0.03 -0.02 0.44 -0.75 4.39 4.03 1s48A1 THR 351 HB -0.01 0.09 0.12 -0.04 4.32 4.48 1s48A1 THR 351 HG23 -0.04 0.02 -0.07 -0.04 1.22 1.08 1s48A1 GLN 352 H -0.25 0.79 -0.23 -0.55 8.47 8.23 1s48A1 GLN 352 HA -0.18 0.17 1.02 -0.75 4.36 4.62 1s48A1 GLN 352 HB2 -0.36 0.01 0.07 -0.04 2.15 1.84 1s48A1 GLN 352 HB3 -0.42 0.07 0.12 -0.04 2.02 1.75 1s48A1 GLN 352 HG2 -0.18 -0.04 0.02 -0.04 2.40 2.15 1s48A1 GLN 352 HG3 -0.16 -0.05 0.08 -0.04 2.39 2.21 1s48A1 GLN 352 HE21 -0.05 -0.05 -0.07 -0.04 6.97 6.76 1s48A1 GLN 352 HE22 -0.09 -0.09 -0.04 -0.04 7.69 7.43 1s48A1 VAL 353 H -0.30 0.15 -0.01 -0.55 8.24 7.53 1s48A1 VAL 353 HA -0.29 -0.01 0.49 -0.75 4.13 3.57 1s48A1 VAL 353 HB -0.08 -0.07 -0.08 -0.04 2.12 1.85 1s48A1 VAL 353 HG13 -0.02 0.05 -0.20 -0.04 0.97 0.76 1s48A1 VAL 353 HG23 -0.22 -0.01 -0.09 -0.04 0.95 0.59 1s48A1 THR 354 H -0.10 0.00 0.25 -0.55 8.28 7.88 1s48A1 THR 354 HA -0.07 0.29 0.71 -0.75 4.39 4.57 1s48A1 THR 354 HB -0.02 -0.12 0.17 -0.04 4.32 4.31 1s48A1 THR 354 HG23 -0.05 -0.13 0.18 -0.04 1.22 1.17 1s48A1 SER 355 H -0.06 0.15 0.24 -0.55 8.46 8.24 1s48A1 SER 355 HA -0.05 0.25 0.61 -0.75 4.49 4.54 1s48A1 SER 355 HB2 -0.07 -0.12 0.20 -0.04 3.95 3.92 1s48A1 SER 355 HB3 -0.07 0.00 0.06 -0.04 3.93 3.89 1s48A1 LYS 356 H -0.15 0.13 0.06 -0.55 8.42 7.91 1s48A1 LYS 356 HA -0.28 0.08 0.42 -0.75 4.32 3.79 1s48A1 LYS 356 HB2 -0.49 0.05 0.07 -0.04 1.87 1.46 1s48A1 LYS 356 HB3 -1.30 0.00 0.02 -0.04 1.79 0.48 1s48A1 LYS 356 HG2 -0.23 0.01 0.05 -0.04 1.46 1.24 1s48A1 LYS 356 HG3 -0.17 -0.02 0.08 -0.04 1.46 1.32 1s48A1 LYS 356 HD2 -0.06 0.06 0.04 -0.04 1.69 1.70 1s48A1 LYS 356 HD3 -0.12 -0.01 0.03 -0.04 1.68 1.53 1s48A1 LYS 356 HE2 -0.06 -0.02 0.03 -0.04 2.99 2.89 1s48A1 LYS 356 HE3 -0.06 0.00 0.03 -0.04 2.99 2.92 1s48A1 ASP 357 H -0.09 0.07 -0.55 -0.55 8.40 7.28 1s48A1 ASP 357 HA 0.12 0.08 0.41 -0.75 4.63 4.48 1s48A1 ASP 357 HB2 -0.03 0.24 0.06 -0.04 2.71 2.95 1s48A1 ASP 357 HB3 0.03 0.08 -0.02 -0.04 2.70 2.74 1s48A1 LEU 358 H -0.05 0.40 -0.29 -0.55 8.37 7.89 1s48A1 LEU 358 HA -0.01 0.02 0.37 -0.75 4.35 3.97 1s48A1 LEU 358 HB2 -0.05 0.19 0.18 -0.04 1.64 1.92 1s48A1 LEU 358 HB3 -0.03 -0.04 0.01 -0.04 1.64 1.55 1s48A1 LEU 358 HG -0.02 0.26 -0.03 -0.04 1.64 1.82 1s48A1 LEU 358 HD13 0.00 0.02 -0.07 -0.04 0.93 0.84 1s48A1 LEU 358 HD23 0.04 -0.04 -0.12 -0.04 0.89 0.72 1s48A1 GLN 359 H -0.11 0.47 -0.19 -0.55 8.47 8.09 1s48A1 GLN 359 HA -0.10 0.05 0.43 -0.75 4.36 3.99 1s48A1 GLN 359 HB2 -0.17 0.04 0.14 -0.04 2.15 2.12 1s48A1 GLN 359 HB3 -0.11 -0.07 0.00 -0.04 2.02 1.80 1s48A1 GLN 359 HG2 -0.09 0.01 -0.03 -0.04 2.40 2.25 1s48A1 GLN 359 HG3 -0.11 0.37 -0.00 -0.04 2.39 2.61 1s48A1 GLN 359 HE21 -0.07 -0.05 -0.04 -0.04 6.97 6.77 1s48A1 GLN 359 HE22 -0.08 0.04 -0.04 -0.04 7.69 7.57 1s48A1 LEU 360 H -0.11 0.59 -0.21 -0.55 8.37 8.09 1s48A1 LEU 360 HA -0.10 -0.04 0.42 -0.75 4.35 3.87 1s48A1 LEU 360 HB2 0.04 0.03 0.16 -0.04 1.64 1.84 1s48A1 LEU 360 HB3 0.01 0.21 0.14 -0.04 1.64 1.95 1s48A1 LEU 360 HG 0.06 -0.03 0.01 -0.04 1.64 1.64 1s48A1 LEU 360 HD13 -0.08 0.01 -0.21 -0.04 0.93 0.61 1s48A1 LEU 360 HD23 -0.08 -0.04 0.08 -0.04 0.89 0.80 1s48A1 ILE 361 H -0.08 0.44 -0.33 -0.55 8.25 7.72 1s48A1 ILE 361 HA -0.23 0.06 0.49 -0.75 4.18 3.74 1s48A1 ILE 361 HB -0.04 0.12 0.11 -0.04 1.89 2.04 1s48A1 ILE 361 HG12 0.13 0.01 0.02 -0.04 1.49 1.62 1s48A1 ILE 361 HG13 0.02 -0.03 0.01 -0.04 1.21 1.17 1s48A1 ILE 361 HG23 -0.11 -0.03 -0.18 -0.04 0.93 0.57 1s48A1 ILE 361 HD13 0.04 0.00 -0.04 -0.04 0.88 0.85 1s48A1 GLY 362 H -0.14 0.40 -0.31 -0.55 8.43 7.84 1s48A1 GLY 362 HA2 -0.20 -0.03 0.33 -0.51 4.01 3.61 1s48A1 GLY 362 HA3 -0.14 0.08 0.29 -0.51 4.01 3.73 1s48A1 GLU 363 H -0.18 0.51 -0.23 -0.55 8.60 8.16 1s48A1 GLU 363 HA -0.16 -0.01 0.38 -0.75 4.29 3.74 1s48A1 GLU 363 HB2 -0.20 0.15 0.18 -0.04 2.09 2.17 1s48A1 GLU 363 HB3 -0.12 -0.05 0.01 -0.04 1.99 1.78 1s48A1 GLU 363 HG2 -0.12 0.31 0.06 -0.04 2.34 2.56 1s48A1 GLU 363 HG3 -0.08 -0.06 0.00 -0.04 2.34 2.17 1s48A1 ILE 364 H -0.41 0.54 -0.04 -0.55 8.25 7.79 1s48A1 ILE 364 HA -0.85 -0.03 0.32 -0.75 4.18 2.86 1s48A1 ILE 364 HB -0.62 0.11 0.11 -0.04 1.89 1.44 1s48A1 ILE 364 HG12 -1.56 -0.09 0.05 -0.04 1.49 -0.15 1s48A1 ILE 364 HG13 -0.55 0.28 0.17 -0.04 1.21 1.07 1s48A1 ILE 364 HG23 -0.99 -0.01 -0.08 -0.04 0.93 -0.20 1s48A1 ILE 364 HD13 -0.43 -0.01 -0.05 -0.04 0.88 0.36 1s48A1 GLN 365 H -0.47 0.60 -0.57 -0.55 8.47 7.48 1s48A1 GLN 365 HA -0.59 -0.02 0.43 -0.75 4.36 3.42 1s48A1 GLN 365 HB2 -0.36 0.24 0.18 -0.04 2.15 2.17 1s48A1 GLN 365 HB3 -0.36 -0.12 -0.05 -0.04 2.02 1.44 1s48A1 GLN 365 HG2 -1.22 -0.12 -0.05 -0.04 2.40 0.96 1s48A1 GLN 365 HG3 -1.00 0.13 -0.06 -0.04 2.39 1.42 1s48A1 GLN 365 HE21 -0.06 -0.04 -0.11 -0.04 6.97 6.73 1s48A1 GLN 365 HE22 -0.26 -0.05 -0.12 -0.04 7.69 7.22 1s48A1 LYS 366 H -0.27 0.62 0.04 -0.55 8.42 8.26 1s48A1 LYS 366 HA -0.27 -0.05 0.42 -0.75 4.32 3.67 1s48A1 LYS 366 HB2 -0.29 0.14 0.19 -0.04 1.87 1.87 1s48A1 LYS 366 HB3 -0.88 -0.08 0.09 -0.04 1.79 0.88 1s48A1 LYS 366 HG2 -0.33 -0.13 0.09 -0.04 1.46 1.05 1s48A1 LYS 366 HG3 -0.22 0.18 0.08 -0.04 1.46 1.46 1s48A1 LYS 366 HD2 -0.18 -0.07 0.04 -0.04 1.69 1.44 1s48A1 LYS 366 HD3 -0.07 0.05 0.05 -0.04 1.68 1.67 1s48A1 LYS 366 HE2 -0.14 0.07 -0.25 -0.04 2.99 2.63 1s48A1 LYS 366 HE3 -0.13 -0.01 -0.01 -0.04 2.99 2.80 1s48A1 TYR 367 H -0.16 0.37 -0.60 -0.55 8.29 7.34 1s48A1 TYR 367 HA -0.37 0.02 0.48 -0.75 4.56 3.94 1s48A1 TYR 367 HB2 -0.18 -0.04 0.02 -0.04 3.06 2.82 1s48A1 TYR 367 HB3 -0.47 0.29 0.12 -0.04 2.98 2.88 1s48A1 TYR 367 HD2 -0.72 0.03 -0.22 -0.04 7.15 6.19 1s48A1 TYR 367 HE2 -0.12 0.02 -0.11 -0.04 6.85 6.60 1s48A1 TYR 368 H -0.04 0.42 -0.09 -0.55 8.29 8.02 1s48A1 TYR 368 HA -0.26 0.08 0.85 -0.75 4.56 4.48 1s48A1 TYR 368 HB2 -0.32 0.09 0.11 -0.04 3.06 2.90 1s48A1 TYR 368 HB3 -1.39 -0.07 0.09 -0.04 2.98 1.57 1s48A1 TYR 368 HD2 -0.10 0.07 -0.11 -0.04 7.15 6.96 1s48A1 TYR 368 HE2 0.26 0.00 -0.03 -0.04 6.85 7.04 1s48A1 TYR 369 H 0.19 0.32 -0.13 -0.55 8.29 8.12 1s48A1 TYR 369 HA 0.26 0.12 0.91 -0.75 4.56 5.11 1s48A1 TYR 369 HB2 0.14 0.06 0.00 -0.04 3.06 3.23 1s48A1 TYR 369 HB3 0.35 -0.03 -0.07 -0.04 2.98 3.19 1s48A1 TYR 369 HD2 -0.04 0.09 -0.08 -0.04 7.15 7.08 1s48A1 TYR 369 HE2 0.03 0.15 -0.11 -0.04 6.85 6.88 1s48A1 LYS 370 H 0.37 0.57 0.14 -0.55 8.42 8.94 1s48A1 LYS 370 HA 0.20 0.19 0.44 -0.75 4.32 4.40 1s48A1 LYS 370 HB2 0.29 -0.13 0.10 -0.04 1.87 2.09 1s48A1 LYS 370 HB3 0.08 -0.11 0.11 -0.04 1.79 1.82 1s48A1 LYS 370 HG2 0.14 0.30 0.02 -0.04 1.46 1.87 1s48A1 LYS 370 HG3 0.22 0.20 -0.27 -0.04 1.46 1.58 1s48A1 LYS 370 HD2 0.25 -0.12 -0.01 -0.04 1.69 1.77 1s48A1 LYS 370 HD3 0.10 -0.09 0.01 -0.04 1.68 1.66 1s48A1 LYS 370 HE2 0.10 0.04 -0.01 -0.04 2.99 3.08 1s48A1 LYS 370 HE3 0.14 0.17 -0.35 -0.04 2.99 2.91 1s48A1 LYS 371 H -0.15 0.20 0.22 -0.55 8.42 8.13 1s48A1 LYS 371 HA -1.35 0.13 0.37 -0.75 4.32 2.72 1s48A1 LYS 371 HB2 -0.22 -0.04 0.10 -0.04 1.87 1.68 1s48A1 LYS 371 HB3 -0.30 0.01 0.11 -0.04 1.79 1.56 1s48A1 LYS 371 HG2 -0.50 0.11 0.14 -0.04 1.46 1.18 1s48A1 LYS 371 HG3 -0.30 0.01 0.18 -0.04 1.46 1.30 1s48A1 LYS 371 HD2 -0.26 0.02 0.05 -0.04 1.69 1.46 1s48A1 LYS 371 HD3 -0.18 -0.04 0.05 -0.04 1.68 1.47 1s48A1 LYS 371 HE2 -0.20 0.06 0.04 -0.04 2.99 2.85 1s48A1 LYS 371 HE3 -0.11 -0.03 0.03 -0.04 2.99 2.83 1s48A1 GLU 372 H -0.13 0.08 -0.34 -0.55 8.60 7.66 1s48A1 GLU 372 HA -0.19 0.06 0.38 -0.75 4.29 3.79 1s48A1 GLU 372 HB2 -0.53 0.01 0.05 -0.04 2.09 1.58 1s48A1 GLU 372 HB3 -0.24 -0.02 0.09 -0.04 1.99 1.78 1s48A1 GLU 372 HG2 -0.12 -0.07 -0.04 -0.04 2.34 2.06 1s48A1 GLU 372 HG3 -0.87 0.06 -0.07 -0.04 2.34 1.43 1s48A1 TRP 373 H 0.20 0.63 -0.23 -0.55 7.97 8.02 1s48A1 TRP 373 HA 0.11 0.11 0.80 -0.75 4.62 4.90 1s48A1 TRP 373 HB2 0.27 0.19 0.03 -0.04 3.23 3.68 1s48A1 TRP 373 HB3 0.03 -0.05 0.08 -0.04 3.23 3.24 1s48A1 TRP 373 HD1 0.19 0.14 0.14 -0.04 7.22 7.65 1s48A1 TRP 373 HE1 0.05 -0.10 0.14 -0.04 10.20 10.25 1s48A1 TRP 373 HE3 -0.07 -0.06 0.11 -0.04 7.59 7.53 1s48A1 TRP 373 HZ2 -0.02 -0.05 0.05 -0.04 7.44 7.38 1s48A1 TRP 373 HZ3 0.01 0.05 0.06 -0.04 7.13 7.20 1s48A1 TRP 373 HH2 -0.03 -0.02 0.00 -0.04 7.19 7.10 1s48A1 HIS 374 H 0.30 0.44 -0.19 -0.55 8.41 8.42 1s48A1 HIS 374 HA 0.14 0.04 0.37 -0.75 4.63 4.43 1s48A1 HIS 374 HB2 0.08 0.14 0.13 -0.04 3.26 3.57 1s48A1 HIS 374 HB3 0.07 -0.05 0.06 -0.04 3.20 3.24 1s48A1 HIS 374 HD2 0.26 -0.11 -0.24 -0.04 6.97 6.83 1s48A1 HIS 374 HE1 0.42 -0.06 0.04 -0.04 7.75 8.11 1s48A1 LYS 375 H 0.19 0.24 -0.32 -0.55 8.42 7.98 1s48A1 LYS 375 HA 0.09 0.07 0.67 -0.75 4.32 4.39 1s48A1 LYS 375 HB2 0.06 -0.05 0.07 -0.04 1.87 1.92 1s48A1 LYS 375 HB3 0.09 0.28 0.11 -0.04 1.79 2.23 1s48A1 LYS 375 HG2 0.04 0.02 -0.09 -0.04 1.46 1.39 1s48A1 LYS 375 HG3 0.03 -0.08 0.07 -0.04 1.46 1.44 1s48A1 LYS 375 HD2 0.02 -0.09 -0.02 -0.04 1.69 1.56 1s48A1 LYS 375 HD3 0.02 0.11 -0.17 -0.04 1.68 1.61 1s48A1 LYS 375 HE2 0.01 0.12 -0.04 -0.04 2.99 3.04 1s48A1 LYS 375 HE3 0.00 -0.09 0.00 -0.04 2.99 2.86 1s48A1 PHE 376 H 0.39 0.17 -0.12 -0.55 8.34 8.23 1s48A1 PHE 376 HA 0.12 0.21 0.30 -0.75 4.62 4.50 1s48A1 PHE 376 HB2 0.47 -0.03 0.13 -0.04 3.15 3.68 1s48A1 PHE 376 HB3 0.31 0.20 0.20 -0.04 3.06 3.73 1s48A1 PHE 376 HD2 0.18 0.04 -0.22 -0.04 7.28 7.23 1s48A1 PHE 376 HE2 0.01 -0.05 -0.01 -0.04 7.38 7.29 1s48A1 PHE 376 HZ -0.03 -0.03 -0.24 -0.04 7.32 6.97 1s48A1 ILE 377 H 0.29 0.45 -0.17 -0.55 8.25 8.27 1s48A1 ILE 377 HA 0.10 0.00 0.34 -0.75 4.18 3.87 1s48A1 ILE 377 HB 0.03 0.12 0.08 -0.04 1.89 2.08 1s48A1 ILE 377 HG12 -0.11 -0.05 -0.06 -0.04 1.49 1.23 1s48A1 ILE 377 HG13 0.11 0.14 -0.01 -0.04 1.21 1.41 1s48A1 ILE 377 HG23 -0.12 0.01 -0.09 -0.04 0.93 0.69 1s48A1 ILE 377 HD13 -0.14 -0.01 -0.23 -0.04 0.88 0.46 1s48A1 ASP 378 H 0.05 0.43 -0.17 -0.55 8.40 8.16 1s48A1 ASP 378 HA -0.05 0.02 0.41 -0.75 4.63 4.26 1s48A1 ASP 378 HB2 0.01 0.05 0.23 -0.04 2.71 2.97 1s48A1 ASP 378 HB3 -0.03 -0.03 -0.00 -0.04 2.70 2.60 1s48A1 THR 379 H -0.03 0.64 -0.17 -0.55 8.28 8.18 1s48A1 THR 379 HA -0.11 0.00 0.37 -0.75 4.39 3.90 1s48A1 THR 379 HB -0.14 0.10 0.24 -0.04 4.32 4.48 1s48A1 THR 379 HG23 -0.05 -0.04 -0.11 -0.04 1.22 0.99 1s48A1 ILE 380 H -0.15 0.61 -0.07 -0.55 8.25 8.09 1s48A1 ILE 380 HA -0.14 -0.03 0.41 -0.75 4.18 3.66 1s48A1 ILE 380 HB -0.30 -0.01 0.10 -0.04 1.89 1.65 1s48A1 ILE 380 HG12 -0.15 0.05 -0.21 -0.04 1.49 1.14 1s48A1 ILE 380 HG13 -0.24 -0.08 0.03 -0.04 1.21 0.87 1s48A1 ILE 380 HG23 -0.03 0.03 0.10 -0.04 0.93 0.99 1s48A1 ILE 380 HD13 0.01 -0.03 -0.04 -0.04 0.88 0.78 1s48A1 THR 381 H -0.08 0.68 -0.13 -0.55 8.28 8.20 1s48A1 THR 381 HA -0.08 -0.03 0.31 -0.75 4.39 3.84 1s48A1 THR 381 HB -0.08 0.05 0.12 -0.04 4.32 4.37 1s48A1 THR 381 HG23 -0.08 -0.02 -0.17 -0.04 1.22 0.91 1s48A1 ASP 382 H -0.11 0.59 -0.23 -0.55 8.40 8.10 1s48A1 ASP 382 HA -0.10 -0.05 0.38 -0.75 4.63 4.11 1s48A1 ASP 382 HB2 -0.12 0.05 0.12 -0.04 2.71 2.71 1s48A1 ASP 382 HB3 -0.25 0.13 0.13 -0.04 2.70 2.67 1s48A1 HIS 383 H -0.12 0.35 -0.33 -0.55 8.41 7.76 1s48A1 HIS 383 HA -0.02 0.03 0.31 -0.75 4.63 4.19 1s48A1 HIS 383 HB2 -0.33 0.19 0.18 -0.04 3.26 3.27 1s48A1 HIS 383 HB3 -0.19 -0.13 0.12 -0.04 3.20 2.96 1s48A1 HIS 383 HD2 -0.14 0.00 -0.05 -0.04 6.97 6.74 1s48A1 HIS 383 HE1 0.03 -0.10 0.10 -0.04 7.75 7.74 1s48A1 THR 385 HA -0.01 -0.08 0.27 -0.75 4.39 3.82 1s48A1 THR 385 HB -0.02 0.03 -0.10 -0.04 4.32 4.19 1s48A1 THR 385 HG23 -0.04 -0.06 0.06 -0.04 1.22 1.14 1s48A1 GLU 386 H 0.06 0.60 0.42 -0.55 8.60 9.13 1s48A1 GLU 386 HA 0.04 0.06 0.80 -0.75 4.29 4.44 1s48A1 GLU 386 HB2 0.02 0.01 -0.10 -0.04 2.09 1.98 1s48A1 GLU 386 HB3 0.04 -0.02 0.11 -0.04 1.99 2.08 1s48A1 GLU 386 HG2 0.04 -0.02 -0.28 -0.04 2.34 2.04 1s48A1 GLU 386 HG3 0.03 0.02 -0.06 -0.04 2.34 2.29 1s48A1 VAL 387 H 0.07 0.20 0.19 -0.55 8.24 8.15 1s48A1 VAL 387 HA 0.12 0.37 1.13 -0.75 4.13 4.99 1s48A1 VAL 387 HB 0.07 -0.12 -0.00 -0.04 2.12 2.02 1s48A1 VAL 387 HG13 -0.07 -0.02 -0.25 -0.04 0.97 0.59 1s48A1 VAL 387 HG23 0.26 0.02 -0.23 -0.04 0.95 0.96 1s48A1 PRO 388 HA -0.07 0.10 0.70 -0.51 4.44 4.67 1s48A1 PRO 388 HB2 -0.04 -0.06 0.10 -0.04 2.28 2.24 1s48A1 PRO 388 HB3 -0.05 -0.01 0.07 -0.04 2.02 1.99 1s48A1 PRO 388 HG2 0.02 0.11 0.18 -0.04 2.03 2.30 1s48A1 PRO 388 HG3 0.02 0.04 0.07 -0.04 2.03 2.12 1s48A1 PRO 388 HD2 -0.01 0.00 0.37 -0.04 3.68 4.01 1s48A1 PRO 388 HD3 0.09 0.32 0.36 -0.04 3.65 4.39 1s48A1 VAL 389 H -0.32 0.86 0.45 -0.55 8.24 8.67 1s48A1 VAL 389 HA -0.24 0.29 1.18 -0.75 4.13 4.60 1s48A1 VAL 389 HB -1.70 -0.03 0.12 -0.04 2.12 0.47 1s48A1 VAL 389 HG13 -0.39 -0.02 -0.32 -0.04 0.97 0.20 1s48A1 VAL 389 HG23 -0.17 0.01 -0.24 -0.04 0.95 0.51 1s48A1 ILE 390 H -0.15 0.63 0.33 -0.55 8.25 8.51 1s48A1 ILE 390 HA -0.26 0.31 1.01 -0.75 4.18 4.49 1s48A1 ILE 390 HB -0.12 -0.14 0.17 -0.04 1.89 1.76 1s48A1 ILE 390 HG12 -0.28 0.08 -0.08 -0.04 1.49 1.17 1s48A1 ILE 390 HG13 -0.13 -0.03 -0.18 -0.04 1.21 0.82 1s48A1 ILE 390 HG23 -1.01 0.07 -0.09 -0.04 0.93 -0.13 1s48A1 ILE 390 HD13 -0.32 -0.02 -0.09 -0.04 0.88 0.41 1s48A1 THR 391 H -0.09 0.58 0.16 -0.55 8.28 8.38 1s48A1 THR 391 HA 0.20 0.18 0.64 -0.75 4.39 4.65 1s48A1 THR 391 HB 0.51 0.01 0.15 -0.04 4.32 4.95 1s48A1 THR 391 HG23 0.15 0.05 -0.06 -0.04 1.22 1.33 1s48A1 ALA 392 H 0.27 0.43 0.31 -0.55 8.40 8.86 1s48A1 ALA 392 HA 0.33 0.09 0.37 -0.75 4.34 4.37 1s48A1 ALA 392 HB3 0.03 0.00 0.15 -0.04 1.41 1.55 1s48A1 ASP 393 H 0.26 0.01 -0.26 -0.55 8.40 7.86 1s48A1 ASP 393 HA 0.16 0.23 0.74 -0.75 4.63 5.01 1s48A1 ASP 393 HB2 0.12 0.03 0.16 -0.04 2.71 2.98 1s48A1 ASP 393 HB3 0.13 -0.02 0.07 -0.04 2.70 2.84 1s48A1 GLY 394 H 0.04 0.47 -0.38 -0.55 8.43 8.01 1s48A1 GLY 394 HA2 -0.21 0.05 0.29 -0.51 4.01 3.64 1s48A1 GLY 394 HA3 0.02 0.20 0.90 -0.51 4.01 4.61 1s48A1 GLU 395 H 0.06 -0.00 -0.18 -0.55 8.60 7.93 1s48A1 GLU 395 HA -0.03 0.07 0.38 -0.75 4.29 3.96 1s48A1 GLU 395 HB2 0.01 -0.10 0.04 -0.04 2.09 2.00 1s48A1 GLU 395 HB3 -0.03 0.06 -0.00 -0.04 1.99 1.98 1s48A1 GLU 395 HG2 0.08 -0.02 -0.00 -0.04 2.34 2.36 1s48A1 GLU 395 HG3 -0.11 0.00 -0.01 -0.04 2.34 2.18 1s48A1 VAL 396 H -0.04 0.17 0.19 -0.55 8.24 8.02 1s48A1 VAL 396 HA -0.16 0.39 1.18 -0.75 4.13 4.79 1s48A1 VAL 396 HB -0.08 -0.07 0.14 -0.04 2.12 2.07 1s48A1 VAL 396 HG13 -0.10 -0.01 -0.23 -0.04 0.97 0.58 1s48A1 VAL 396 HG23 -0.17 0.04 -0.10 -0.04 0.95 0.67 1s48A1 TYR 397 H -0.34 0.56 0.33 -0.55 8.29 8.29 1s48A1 TYR 397 HA -0.05 0.19 0.98 -0.75 4.56 4.93 1s48A1 TYR 397 HB2 -0.05 0.05 -0.02 -0.04 3.06 3.00 1s48A1 TYR 397 HB3 -0.08 -0.02 -0.10 -0.04 2.98 2.74 1s48A1 TYR 397 HD2 -0.07 -0.01 -0.25 -0.04 7.15 6.78 1s48A1 TYR 397 HE2 -0.04 -0.01 -0.12 -0.04 6.85 6.64 1s48A1 ILE 398 H 0.10 0.18 0.08 -0.55 8.25 8.07 1s48A1 ILE 398 HA 0.01 0.22 0.95 -0.75 4.18 4.61 1s48A1 ILE 398 HB 0.03 -0.05 0.15 -0.04 1.89 1.98 1s48A1 ILE 398 HG12 0.00 -0.01 -0.05 -0.04 1.49 1.40 1s48A1 ILE 398 HG13 0.00 0.08 -0.09 -0.04 1.21 1.16 1s48A1 ILE 398 HG23 0.03 0.02 -0.16 -0.04 0.93 0.77 1s48A1 ILE 398 HD13 -0.02 0.01 -0.37 -0.04 0.88 0.46 1s48A1 ARG 399 H 0.10 0.47 0.16 -0.55 8.46 8.64 1s48A1 ARG 399 HA 0.13 0.06 0.44 -0.75 4.34 4.22 1s48A1 ARG 399 HB2 0.33 -0.05 0.01 -0.04 1.90 2.15 1s48A1 ARG 399 HB3 0.11 -0.03 0.09 -0.04 1.80 1.92 1s48A1 ARG 399 HG2 0.07 0.01 -0.38 -0.04 1.67 1.33 1s48A1 ARG 399 HG3 0.09 0.12 -0.06 -0.04 1.67 1.77 1s48A1 ARG 399 HD2 0.08 0.09 -0.16 -0.04 3.22 3.20 1s48A1 ARG 399 HD3 0.19 -0.05 -0.13 -0.04 3.22 3.18 1s48A1 ASN 400 H 0.03 0.22 0.10 -0.55 8.53 8.33 1s48A1 ASN 400 HA 0.02 0.17 0.79 -0.75 4.76 4.99 1s48A1 ASN 400 HB2 -0.01 0.06 0.23 -0.04 2.88 3.13 1s48A1 ASN 400 HB3 -0.01 0.00 0.23 -0.04 2.79 2.98 1s48A1 ASN 400 HD21 -0.00 -0.06 0.05 -0.04 7.03 6.98 1s48A1 ASN 400 HD22 -0.01 0.09 0.11 -0.04 7.74 7.88 1s48A1 GLY 401 H 0.04 0.14 -0.52 -0.55 8.43 7.55 1s48A1 GLY 401 HA2 0.05 -0.14 0.17 -0.51 4.01 3.57 1s48A1 GLY 401 HA3 0.02 0.07 0.09 -0.51 4.01 3.68 1s48A1 GLN 402 H 0.04 -0.14 -0.16 -0.55 8.47 7.66 1s48A1 GLN 402 HA -0.04 0.54 0.65 -0.75 4.36 4.75 1s48A1 GLN 402 HB2 0.02 -0.14 0.02 -0.04 2.15 2.01 1s48A1 GLN 402 HB3 -0.03 0.16 0.25 -0.04 2.02 2.35 1s48A1 GLN 402 HG2 -0.03 0.22 -0.20 -0.04 2.40 2.36 1s48A1 GLN 402 HG3 0.02 -0.27 -0.31 -0.04 2.39 1.79 1s48A1 GLN 402 HE21 -0.04 0.15 0.15 -0.04 6.97 7.19 1s48A1 GLN 402 HE22 -0.04 0.07 0.00 -0.04 7.69 7.68 1s48A1 ARG 403 H 0.02 0.60 0.28 -0.55 8.46 8.81 1s48A1 ARG 403 HA 0.08 0.26 0.98 -0.75 4.34 4.91 1s48A1 ARG 403 HB2 0.14 0.10 -0.02 -0.04 1.90 2.07 1s48A1 ARG 403 HB3 0.16 -0.14 0.08 -0.04 1.80 1.86 1s48A1 ARG 403 HG2 0.18 -0.04 -0.17 -0.04 1.67 1.61 1s48A1 ARG 403 HG3 0.13 -0.05 -0.33 -0.04 1.67 1.37 1s48A1 ARG 403 HD2 0.12 -0.07 -0.20 -0.04 3.22 3.03 1s48A1 ARG 403 HD3 0.11 0.08 -0.06 -0.04 3.22 3.32 1s48A1 GLY 404 H 0.10 0.22 0.01 -0.55 8.43 8.23 1s48A1 GLY 404 HA2 0.11 0.14 0.88 -0.51 4.01 4.63 1s48A1 GLY 404 HA3 0.10 0.03 0.26 -0.51 4.01 3.89 1s48A1 SER 405 H 0.11 0.21 0.12 -0.55 8.46 8.36 1s48A1 SER 405 HA 0.10 0.04 0.28 -0.75 4.49 4.16 1s48A1 SER 405 HB2 0.08 0.03 0.06 -0.04 3.95 4.08 1s48A1 SER 405 HB3 0.10 0.04 0.15 -0.04 3.93 4.18 1s48A1 GLY 406 H 0.14 0.56 -0.31 -0.55 8.43 8.27 1s48A1 GLY 406 HA2 0.07 0.08 0.50 -0.51 4.01 4.16 1s48A1 GLY 406 HA3 0.17 -0.10 0.26 -0.51 4.01 3.83 1s48A1 GLN 407 H 0.11 0.81 -0.06 -0.55 8.47 8.79 1s48A1 GLN 407 HA 0.12 0.01 0.52 -0.75 4.36 4.25 1s48A1 GLN 407 HB2 0.10 -0.03 -0.04 -0.04 2.15 2.15 1s48A1 GLN 407 HB3 0.10 -0.04 0.02 -0.04 2.02 2.07 1s48A1 GLN 407 HG2 0.15 -0.06 -0.00 -0.04 2.40 2.45 1s48A1 GLN 407 HG3 0.12 0.35 0.22 -0.04 2.39 3.03 1s48A1 GLN 407 HE21 0.11 0.16 -0.09 -0.04 6.97 7.11 1s48A1 GLN 407 HE22 0.20 -0.04 -0.09 -0.04 7.69 7.71 1s48A1 PRO 408 HA 0.04 0.14 0.43 -0.51 4.44 4.54 1s48A1 PRO 408 HB2 0.06 0.03 0.00 -0.04 2.28 2.33 1s48A1 PRO 408 HB3 0.04 0.06 0.08 -0.04 2.02 2.15 1s48A1 PRO 408 HG2 0.07 0.01 0.15 -0.04 2.03 2.23 1s48A1 PRO 408 HG3 0.06 0.03 0.12 -0.04 2.03 2.20 1s48A1 PRO 408 HD2 0.09 0.10 0.19 -0.04 3.68 4.02 1s48A1 PRO 408 HD3 0.10 0.12 0.28 -0.04 3.65 4.11 1s48A1 ASP 409 H 0.09 0.11 -0.32 -0.55 8.40 7.74 1s48A1 ASP 409 HA 0.09 0.14 0.54 -0.75 4.63 4.65 1s48A1 ASP 409 HB2 0.17 0.01 -0.03 -0.04 2.71 2.82 1s48A1 ASP 409 HB3 0.12 0.05 -0.01 -0.04 2.70 2.81 1s48A1 THR 410 H 0.06 0.42 -0.62 -0.55 8.28 7.59 1s48A1 THR 410 HA 0.11 0.08 0.41 -0.75 4.39 4.23 1s48A1 THR 410 HB 0.06 0.10 0.08 -0.04 4.32 4.51 1s48A1 THR 410 HG23 0.08 -0.02 -0.18 -0.04 1.22 1.06 1s48A1 SER 411 H 0.00 0.22 -0.01 -0.55 8.46 8.12 1s48A1 SER 411 HA 0.01 0.01 0.37 -0.75 4.49 4.12 1s48A1 SER 411 HB2 0.01 0.01 0.09 -0.04 3.95 4.02 1s48A1 SER 411 HB3 -0.06 0.11 0.09 -0.04 3.93 4.03 1s48A1 ALA 412 H -0.20 0.14 -0.13 -0.55 8.40 7.66 1s48A1 ALA 412 HA -0.64 0.06 0.36 -0.75 4.34 3.37 1s48A1 ALA 412 HB3 -1.00 0.03 0.01 -0.04 1.41 0.41 1s48A1 GLY 413 H 0.13 0.11 -0.25 -0.55 8.43 7.88 1s48A1 GLY 413 HA2 0.35 -0.01 0.24 -0.51 4.01 4.08 1s48A1 GLY 413 HA3 0.21 0.12 0.27 -0.51 4.01 4.10 1s48A1 ASN 414 H 0.10 0.55 -0.21 -0.55 8.53 8.42 1s48A1 ASN 414 HA 0.30 -0.00 0.29 -0.75 4.76 4.59 1s48A1 ASN 414 HB2 -0.02 0.18 0.12 -0.04 2.88 3.12 1s48A1 ASN 414 HB3 -0.35 -0.14 -0.22 -0.04 2.79 2.04 1s48A1 ASN 414 HD21 0.28 -0.12 -0.08 -0.04 7.03 7.07 1s48A1 ASN 414 HD22 0.08 -0.05 -0.09 -0.04 7.74 7.65 1s48A1 SER 415 H -0.05 0.55 -0.18 -0.55 8.46 8.24 1s48A1 SER 415 HA -0.10 0.14 0.31 -0.75 4.49 4.09 1s48A1 SER 415 HB2 -0.17 0.23 0.22 -0.04 3.95 4.20 1s48A1 SER 415 HB3 0.06 -0.06 0.09 -0.04 3.93 3.97 1s48A1 LEU 417 HA 0.10 -0.15 0.26 -0.75 4.35 3.81 1s48A1 LEU 417 HB2 0.20 0.02 0.05 -0.04 1.64 1.87 1s48A1 LEU 417 HB3 0.40 0.09 -0.05 -0.04 1.64 2.04 1s48A1 LEU 417 HG 0.40 0.00 -0.19 -0.04 1.64 1.81 1s48A1 LEU 417 HD13 0.08 -0.02 0.01 -0.04 0.93 0.96 1s48A1 LEU 417 HD23 0.25 -0.03 -0.14 -0.04 0.89 0.94 1s48A1 ASN 418 H -0.03 0.63 -1.29 -0.55 8.53 7.29 1s48A1 ASN 418 HA 0.02 -0.06 0.47 -0.75 4.76 4.44 1s48A1 ASN 418 HB2 -0.71 0.11 0.07 -0.04 2.88 2.31 1s48A1 ASN 418 HB3 -0.20 0.03 0.21 -0.04 2.79 2.78 1s48A1 ASN 418 HD21 -0.17 -0.07 -0.08 -0.04 7.03 6.67 1s48A1 ASN 418 HD22 -0.13 -0.01 0.05 -0.04 7.74 7.61 1s48A1 VAL 419 H -0.06 0.66 0.19 -0.55 8.24 8.49 1s48A1 VAL 419 HA -0.13 -0.02 0.20 -0.75 4.13 3.42 1s48A1 VAL 419 HB -0.10 -0.02 -0.20 -0.04 2.12 1.76 1s48A1 VAL 419 HG13 -0.04 0.03 -0.10 -0.04 0.97 0.81 1s48A1 VAL 419 HG23 -0.01 0.04 -0.05 -0.04 0.95 0.89 1s48A1 LEU 420 H -0.03 0.13 -0.33 -0.55 8.37 7.60 1s48A1 LEU 420 HA -0.10 -0.00 0.33 -0.75 4.35 3.82 1s48A1 LEU 420 HB2 -0.01 0.07 -0.02 -0.04 1.64 1.64 1s48A1 LEU 420 HB3 -0.05 -0.04 -0.03 -0.04 1.64 1.48 1s48A1 LEU 420 HG 0.02 0.03 -0.09 -0.04 1.64 1.56 1s48A1 LEU 420 HD13 -0.01 0.01 -0.06 -0.04 0.93 0.83 1s48A1 LEU 420 HD23 0.01 -0.02 -0.13 -0.04 0.89 0.72 1s48A1 THR 421 H 0.01 0.45 -0.39 -0.55 8.28 7.81 1s48A1 THR 421 HA 0.00 -0.05 0.15 -0.75 4.39 3.74 1s48A1 THR 421 HB 0.14 0.17 0.17 -0.04 4.32 4.76 1s48A1 THR 421 HG23 0.07 -0.05 0.03 -0.04 1.22 1.23 1s48A1 TYR 424 HA -0.15 -0.16 0.28 -0.75 4.56 3.78 1s48A1 TYR 424 HB2 -0.16 0.06 -0.31 -0.04 3.06 2.60 1s48A1 TYR 424 HB3 -0.06 0.23 -0.99 -0.04 2.98 2.12 1s48A1 TYR 424 HD2 -0.10 0.06 -0.18 -0.04 7.15 6.88 1s48A1 TYR 424 HE2 0.06 -0.02 -0.12 -0.04 6.85 6.73 1s48A1 ALA 425 H 0.20 0.87 0.87 -0.55 8.40 9.79 1s48A1 ALA 425 HA 0.05 -0.01 0.36 -0.75 4.34 3.99 1s48A1 ALA 425 HB3 0.32 0.01 0.05 -0.04 1.41 1.75 1s48A1 PHE 426 H 0.09 0.26 -0.27 -0.55 8.34 7.86 1s48A1 PHE 426 HA -0.35 0.03 0.26 -0.75 4.62 3.81 1s48A1 PHE 426 HB2 -0.71 0.05 -0.05 -0.04 3.15 2.41 1s48A1 PHE 426 HB3 -0.04 0.05 -0.04 -0.04 3.06 2.98 1s48A1 PHE 426 HD2 -0.31 0.03 -0.16 -0.04 7.28 6.80 1s48A1 PHE 426 HE2 -0.11 -0.02 -0.21 -0.04 7.38 7.01 1s48A1 PHE 426 HZ -0.13 -0.03 -0.14 -0.04 7.32 6.97 1s48A1 CYS 427 H 0.19 0.23 -0.26 -0.55 8.50 8.12 1s48A1 CYS 427 HA -0.09 -0.06 0.34 -0.75 4.58 4.02 1s48A1 CYS 427 HB2 0.25 0.10 0.06 -0.04 2.97 3.34 1s48A1 CYS 427 HB3 0.16 0.06 -0.09 -0.04 2.97 3.06 1s48A1 GLU 428 H -0.13 0.62 -0.17 -0.55 8.60 8.38 1s48A1 GLU 428 HA -0.10 -0.04 0.32 -0.75 4.29 3.72 1s48A1 GLU 428 HB2 -0.20 0.14 0.05 -0.04 2.09 2.05 1s48A1 GLU 428 HB3 -0.12 -0.09 0.01 -0.04 1.99 1.74 1s48A1 GLU 428 HG2 -0.51 0.17 0.05 -0.04 2.34 2.00 1s48A1 GLU 428 HG3 -1.16 -0.04 -0.10 -0.04 2.34 1.01 1s48A1 SER 429 H -0.06 0.45 -0.43 -0.55 8.46 7.87 1s48A1 SER 429 HA -0.00 0.06 0.56 -0.75 4.49 4.35 1s48A1 SER 429 HB2 0.08 0.01 0.04 -0.04 3.95 4.05 1s48A1 SER 429 HB3 0.10 -0.02 -0.10 -0.04 3.93 3.86 1s48A1 THR 430 H -0.28 0.54 0.06 -0.55 8.28 8.05 1s48A1 THR 430 HA -0.12 0.12 0.68 -0.75 4.39 4.31 1s48A1 THR 430 HB -0.24 -0.09 0.03 -0.04 4.32 3.97 1s48A1 THR 430 HG23 -0.42 -0.01 -0.01 -0.04 1.22 0.73 1s48A1 GLY 431 H -0.15 0.99 0.10 -0.55 8.43 8.83 1s48A1 GLY 431 HA2 -0.08 0.01 0.23 -0.51 4.01 3.66 1s48A1 GLY 431 HA3 -0.07 0.11 0.78 -0.51 4.01 4.32 1s48A1 VAL 432 H -0.16 0.00 -0.21 -0.55 8.24 7.32 1s48A1 VAL 432 HA -0.02 0.05 0.31 -0.75 4.13 3.72 1s48A1 VAL 432 HB -0.05 -0.06 0.01 -0.04 2.12 1.99 1s48A1 VAL 432 HG13 0.17 0.04 -0.34 -0.04 0.97 0.80 1s48A1 VAL 432 HG23 -0.00 -0.01 -0.06 -0.04 0.95 0.84 1s48A1 PRO 433 HA -0.14 0.06 0.37 -0.51 4.44 4.22 1s48A1 PRO 433 HB2 0.02 -0.09 0.01 -0.04 2.28 2.17 1s48A1 PRO 433 HB3 -0.05 0.01 0.08 -0.04 2.02 2.02 1s48A1 PRO 433 HG2 -0.02 0.01 0.07 -0.04 2.03 2.05 1s48A1 PRO 433 HG3 -0.05 0.11 0.10 -0.04 2.03 2.15 1s48A1 PRO 433 HD2 0.01 0.04 0.15 -0.04 3.68 3.84 1s48A1 PRO 433 HD3 -0.02 0.25 0.23 -0.04 3.65 4.06 1s48A1 TYR 434 H -0.24 0.14 0.15 -0.55 8.29 7.79 1s48A1 TYR 434 HA 0.10 0.15 0.40 -0.75 4.56 4.45 1s48A1 TYR 434 HB2 0.04 -0.11 0.13 -0.04 3.06 3.09 1s48A1 TYR 434 HB3 0.04 0.10 0.04 -0.04 2.98 3.13 1s48A1 TYR 434 HD2 0.05 -0.01 0.00 -0.04 7.15 7.15 1s48A1 TYR 434 HE2 -0.02 -0.02 0.01 -0.04 6.85 6.78 1s48A1 LYS 435 H 0.14 0.05 -0.08 -0.55 8.42 7.98 1s48A1 LYS 435 HA 0.11 0.16 0.37 -0.75 4.32 4.21 1s48A1 LYS 435 HB2 0.05 0.03 -0.03 -0.04 1.87 1.87 1s48A1 LYS 435 HB3 0.06 0.07 0.11 -0.04 1.79 1.99 1s48A1 LYS 435 HG2 0.04 -0.13 -0.02 -0.04 1.46 1.31 1s48A1 LYS 435 HG3 0.03 0.02 -0.01 -0.04 1.46 1.46 1s48A1 LYS 435 HD2 0.06 0.08 0.02 -0.04 1.69 1.81 1s48A1 LYS 435 HD3 0.12 -0.06 0.07 -0.04 1.68 1.77 1s48A1 LYS 435 HE2 -0.05 -0.06 0.04 -0.04 2.99 2.88 1s48A1 LYS 435 HE3 -0.00 0.01 0.01 -0.04 2.99 2.97 1s48A1 SER 436 H 0.12 0.31 -0.84 -0.55 8.46 7.50 1s48A1 SER 436 HA 0.06 0.19 0.79 -0.75 4.49 4.78 1s48A1 SER 436 HB2 0.06 0.12 -0.02 -0.04 3.95 4.07 1s48A1 SER 436 HB3 0.04 -0.05 0.11 -0.04 3.93 3.98 1s48A1 PHE 437 H 0.27 0.61 -0.13 -0.55 8.34 8.54 1s48A1 PHE 437 HA 0.12 -0.02 0.32 -0.75 4.62 4.30 1s48A1 PHE 437 HB2 0.09 0.14 0.16 -0.04 3.15 3.50 1s48A1 PHE 437 HB3 0.02 -0.02 0.11 -0.04 3.06 3.13 1s48A1 PHE 437 HD2 0.06 -0.01 -0.14 -0.04 7.28 7.15 1s48A1 PHE 437 HE2 -0.46 -0.07 -0.21 -0.04 7.38 6.60 1s48A1 PHE 437 HZ -0.36 -0.02 -0.23 -0.04 7.32 6.67 1s48A1 ASN 438 H 0.19 0.19 -0.11 -0.55 8.53 8.26 1s48A1 ASN 438 HA -0.05 0.34 0.46 -0.75 4.76 4.76 1s48A1 ASN 438 HB2 0.09 0.01 0.10 -0.04 2.88 3.04 1s48A1 ASN 438 HB3 0.02 -0.00 0.05 -0.04 2.79 2.82 1s48A1 ASN 438 HD21 0.08 -0.03 0.04 -0.04 7.03 7.07 1s48A1 ASN 438 HD22 0.12 0.03 0.04 -0.04 7.74 7.89 1s48A1 ARG 439 H -0.02 0.37 -0.77 -0.55 8.46 7.49 1s48A1 ARG 439 HA -0.04 0.08 0.63 -0.75 4.34 4.27 1s48A1 ARG 439 HB2 0.00 0.30 0.18 -0.04 1.90 2.34 1s48A1 ARG 439 HB3 -0.01 -0.09 0.04 -0.04 1.80 1.70 1s48A1 ARG 439 HG2 0.01 -0.02 -0.06 -0.04 1.67 1.56 1s48A1 ARG 439 HG3 0.01 -0.06 0.04 -0.04 1.67 1.62 1s48A1 ARG 439 HD2 -0.02 0.05 0.03 -0.04 3.22 3.25 1s48A1 ARG 439 HD3 -0.00 -0.02 -0.01 -0.04 3.22 3.15 1s48A1 VAL 440 H -0.09 0.39 0.13 -0.55 8.24 8.12 1s48A1 VAL 440 HA 0.04 0.17 0.96 -0.75 4.13 4.55 1s48A1 VAL 440 HB 0.08 -0.15 0.16 -0.04 2.12 2.18 1s48A1 VAL 440 HG13 0.03 -0.01 -0.09 -0.04 0.97 0.86 1s48A1 VAL 440 HG23 0.06 0.03 -0.03 -0.04 0.95 0.97 1s48A1 ALA 441 H -0.30 0.42 0.10 -0.55 8.40 8.07 1s48A1 ALA 441 HA -0.09 0.29 0.84 -0.75 4.34 4.62 1s48A1 ALA 441 HB3 -1.14 -0.03 -0.15 -0.04 1.41 0.05 1s48A1 ARG 442 H -0.08 0.49 0.33 -0.55 8.46 8.64 1s48A1 ARG 442 HA -0.04 0.14 0.86 -0.75 4.34 4.55 1s48A1 ARG 442 HB2 0.15 -0.04 0.11 -0.04 1.90 2.09 1s48A1 ARG 442 HB3 -0.03 0.02 -0.00 -0.04 1.80 1.75 1s48A1 ARG 442 HG2 0.06 0.08 -0.39 -0.04 1.67 1.37 1s48A1 ARG 442 HG3 0.16 -0.00 -0.09 -0.04 1.67 1.70 1s48A1 ARG 442 HD2 0.03 -0.05 0.00 -0.04 3.22 3.17 1s48A1 ARG 442 HD3 -0.03 0.00 0.08 -0.04 3.22 3.23 1s48A1 ILE 443 H -0.11 0.18 0.13 -0.55 8.25 7.91 1s48A1 ILE 443 HA -0.22 0.22 1.17 -0.75 4.18 4.61 1s48A1 ILE 443 HB 0.19 -0.05 -0.15 -0.04 1.89 1.84 1s48A1 ILE 443 HG12 0.03 0.02 -0.17 -0.04 1.49 1.33 1s48A1 ILE 443 HG13 0.17 0.07 -0.00 -0.04 1.21 1.40 1s48A1 ILE 443 HG23 -0.07 0.01 -0.22 -0.04 0.93 0.60 1s48A1 ILE 443 HD13 -0.02 -0.01 -0.14 -0.04 0.88 0.67 1s48A1 HIS 444 H -0.41 0.65 0.37 -0.55 8.41 8.47 1s48A1 HIS 444 HA -0.27 0.23 0.96 -0.75 4.63 4.79 1s48A1 HIS 444 HB2 -1.63 -0.05 0.09 -0.04 3.26 1.63 1s48A1 HIS 444 HB3 -0.82 -0.02 0.00 -0.04 3.20 2.32 1s48A1 HIS 444 HD2 -0.52 -0.01 -0.26 -0.04 6.97 6.13 1s48A1 HIS 444 HE1 -0.03 -0.02 -0.08 -0.04 7.75 7.57 1s48A1 VAL 445 H -0.03 0.90 0.43 -0.55 8.24 8.99 1s48A1 VAL 445 HA 0.05 0.23 1.07 -0.75 4.13 4.72 1s48A1 VAL 445 HB 0.04 -0.01 -0.20 -0.04 2.12 1.90 1s48A1 VAL 445 HG13 0.08 -0.02 -0.15 -0.04 0.97 0.84 1s48A1 VAL 445 HG23 0.12 0.02 -0.10 -0.04 0.95 0.94 1s48A1 CYS 446 H 0.13 0.92 0.05 -0.55 8.50 9.05 1s48A1 CYS 446 HA 0.00 0.04 0.68 -0.75 4.58 4.55 1s48A1 CYS 446 HB2 0.18 0.02 -0.25 -0.04 2.97 2.88 1s48A1 CYS 446 HB3 0.05 -0.08 0.10 -0.04 2.97 3.01 1s48A1 GLY 447 H 0.05 0.21 0.05 -0.55 8.43 8.20 1s48A1 GLY 447 HA2 -0.11 0.10 0.27 -0.51 4.01 3.77 1s48A1 GLY 447 HA3 -0.09 0.02 0.67 -0.51 4.01 4.10 1s48A1 ASP 448 H -0.22 0.09 0.17 -0.55 8.40 7.89 1s48A1 ASP 448 HA -0.83 0.26 0.61 -0.75 4.63 3.91 1s48A1 ASP 448 HB2 -0.20 0.03 0.09 -0.04 2.71 2.59 1s48A1 ASP 448 HB3 -0.89 -0.04 0.01 -0.04 2.70 1.74 1s48A1 ASP 449 H -0.04 0.19 -0.17 -0.55 8.40 7.84 1s48A1 ASP 449 HA 0.13 0.15 0.65 -0.75 4.63 4.81 1s48A1 ASP 449 HB2 0.03 -0.06 0.16 -0.04 2.71 2.80 1s48A1 ASP 449 HB3 0.11 0.13 0.15 -0.04 2.70 3.04 1s48A1 GLY 450 H 0.17 0.26 0.33 -0.55 8.43 8.64 1s48A1 GLY 450 HA2 -0.16 -0.02 0.36 -0.51 4.01 3.68 1s48A1 GLY 450 HA3 0.02 0.21 0.73 -0.51 4.01 4.47 1s48A1 PHE 451 H -0.90 0.63 0.46 -0.55 8.34 7.97 1s48A1 PHE 451 HA -1.35 0.16 0.79 -0.75 4.62 3.47 1s48A1 PHE 451 HB2 -0.25 0.05 0.00 -0.04 3.15 2.91 1s48A1 PHE 451 HB3 -0.34 0.01 -0.07 -0.04 3.06 2.62 1s48A1 PHE 451 HD2 -0.30 0.00 -0.24 -0.04 7.28 6.70 1s48A1 PHE 451 HE2 -0.47 -0.02 -0.19 -0.04 7.38 6.65 1s48A1 PHE 451 HZ -0.28 -0.03 -0.17 -0.04 7.32 6.80 1s48A1 LEU 452 H 0.07 0.53 0.41 -0.55 8.37 8.84 1s48A1 LEU 452 HA -0.13 0.24 0.99 -0.75 4.35 4.69 1s48A1 LEU 452 HB2 0.02 0.03 0.00 -0.04 1.64 1.65 1s48A1 LEU 452 HB3 0.27 -0.01 -0.17 -0.04 1.64 1.69 1s48A1 LEU 452 HG -0.23 -0.01 -0.28 -0.04 1.64 1.09 1s48A1 LEU 452 HD13 -0.28 -0.00 -0.15 -0.04 0.93 0.45 1s48A1 LEU 452 HD23 0.31 -0.02 -0.05 -0.04 0.89 1.09 1s48A1 ILE 453 H -0.05 0.63 0.39 -0.55 8.25 8.67 1s48A1 ILE 453 HA -0.02 0.30 1.24 -0.75 4.18 4.94 1s48A1 ILE 453 HB 0.07 -0.04 0.10 -0.04 1.89 1.98 1s48A1 ILE 453 HG12 0.42 0.02 -0.10 -0.04 1.49 1.79 1s48A1 ILE 453 HG13 0.43 -0.05 -0.34 -0.04 1.21 1.21 1s48A1 ILE 453 HG23 -0.54 0.01 -0.16 -0.04 0.93 0.20 1s48A1 ILE 453 HD13 0.58 -0.02 -0.14 -0.04 0.88 1.26 1s48A1 THR 454 H -0.33 0.53 0.33 -0.55 8.28 8.26 1s48A1 THR 454 HA -0.55 0.30 0.75 -0.75 4.39 4.14 1s48A1 THR 454 HB -0.24 0.02 -0.19 -0.04 4.32 3.87 1s48A1 THR 454 HG23 0.10 0.04 -0.20 -0.04 1.22 1.12 1s48A1 GLU 455 H -0.05 0.19 0.20 -0.55 8.60 8.40 1s48A1 GLU 455 HA -0.16 0.14 0.48 -0.75 4.29 3.99 1s48A1 GLU 455 HB2 0.03 -0.03 0.18 -0.04 2.09 2.23 1s48A1 GLU 455 HB3 0.01 -0.08 0.11 -0.04 1.99 1.99 1s48A1 GLU 455 HG2 0.24 0.14 0.08 -0.04 2.34 2.75 1s48A1 GLU 455 HG3 0.09 0.06 0.10 -0.04 2.34 2.55 1s48A1 LYS 456 H -0.05 0.49 0.23 -0.55 8.42 8.54 1s48A1 LYS 456 HA 0.01 0.07 0.32 -0.75 4.32 3.96 1s48A1 LYS 456 HB2 0.03 0.27 0.22 -0.04 1.87 2.34 1s48A1 LYS 456 HB3 0.04 -0.12 0.12 -0.04 1.79 1.78 1s48A1 LYS 456 HG2 0.11 -0.05 -0.08 -0.04 1.46 1.41 1s48A1 LYS 456 HG3 0.19 0.04 0.03 -0.04 1.46 1.68 1s48A1 LYS 456 HD2 0.14 -0.01 -0.00 -0.04 1.69 1.77 1s48A1 LYS 456 HD3 0.09 0.05 0.03 -0.04 1.68 1.81 1s48A1 LYS 456 HE2 0.04 -0.04 -0.01 -0.04 2.99 2.95 1s48A1 LYS 456 HE3 0.06 -0.01 -0.05 -0.04 2.99 2.95 1s48A1 GLY 457 H 0.02 0.04 -0.21 -0.55 8.43 7.73 1s48A1 GLY 457 HA2 0.04 0.07 0.31 -0.51 4.01 3.92 1s48A1 GLY 457 HA3 0.03 0.02 0.29 -0.51 4.01 3.84 1s48A1 LEU 458 H 0.04 0.06 -0.04 -0.55 8.37 7.88 1s48A1 LEU 458 HA 0.01 0.08 0.40 -0.75 4.35 4.09 1s48A1 LEU 458 HB2 0.13 -0.01 0.10 -0.04 1.64 1.82 1s48A1 LEU 458 HB3 0.10 0.05 -0.04 -0.04 1.64 1.71 1s48A1 LEU 458 HG 0.04 -0.09 0.08 -0.04 1.64 1.62 1s48A1 LEU 458 HD13 0.14 0.01 0.04 -0.04 0.93 1.08 1s48A1 LEU 458 HD23 -0.07 0.01 0.00 -0.04 0.89 0.79 1s48A1 GLY 459 H 0.08 0.65 -0.28 -0.55 8.43 8.34 1s48A1 GLY 459 HA2 0.29 0.02 0.24 -0.51 4.01 4.05 1s48A1 GLY 459 HA3 0.10 0.10 0.12 -0.51 4.01 3.81 1s48A1 LEU 460 H 0.08 0.60 -0.08 -0.55 8.37 8.42 1s48A1 LEU 460 HA 0.07 0.04 0.55 -0.75 4.35 4.26 1s48A1 LEU 460 HB2 0.08 0.15 0.12 -0.04 1.64 1.95 1s48A1 LEU 460 HB3 0.07 -0.02 -0.00 -0.04 1.64 1.64 1s48A1 LEU 460 HG 0.06 -0.01 -0.04 -0.04 1.64 1.61 1s48A1 LEU 460 HD13 0.11 -0.02 -0.03 -0.04 0.93 0.95 1s48A1 LEU 460 HD23 0.19 -0.01 -0.02 -0.04 0.89 1.00 1s48A1 LYS 461 H 0.08 0.40 -0.22 -0.55 8.42 8.13 1s48A1 LYS 461 HA 0.04 0.01 0.41 -0.75 4.32 4.03 1s48A1 LYS 461 HB2 0.02 0.03 0.12 -0.04 1.87 2.01 1s48A1 LYS 461 HB3 0.02 0.09 0.06 -0.04 1.79 1.92 1s48A1 LYS 461 HG2 -0.00 0.17 -0.14 -0.04 1.46 1.45 1s48A1 LYS 461 HG3 0.01 -0.08 0.08 -0.04 1.46 1.43 1s48A1 LYS 461 HD2 -0.04 -0.02 0.06 -0.04 1.69 1.65 1s48A1 LYS 461 HD3 -0.02 0.04 0.06 -0.04 1.68 1.72 1s48A1 LYS 461 HE2 0.00 -0.05 0.01 -0.04 2.99 2.92 1s48A1 LYS 461 HE3 0.01 0.04 -0.01 -0.04 2.99 2.98 1s48A1 PHE 462 H 0.24 0.45 -0.35 -0.55 8.34 8.12 1s48A1 PHE 462 HA 0.02 0.03 0.35 -0.75 4.62 4.26 1s48A1 PHE 462 HB2 0.11 -0.03 0.02 -0.04 3.15 3.21 1s48A1 PHE 462 HB3 0.20 0.20 0.13 -0.04 3.06 3.55 1s48A1 PHE 462 HD2 0.19 0.03 -0.12 -0.04 7.28 7.34 1s48A1 PHE 462 HE2 0.26 -0.00 -0.18 -0.04 7.38 7.41 1s48A1 PHE 462 HZ 0.19 0.04 -0.15 -0.04 7.32 7.37 1s48A1 ALA 463 H 0.06 0.42 -0.05 -0.55 8.40 8.29 1s48A1 ALA 463 HA -0.37 0.06 0.37 -0.75 4.34 3.64 1s48A1 ALA 463 HB3 -0.03 -0.00 0.06 -0.04 1.41 1.40 1s48A1 ASN 464 H -0.00 0.43 -0.40 -0.55 8.53 8.00 1s48A1 ASN 464 HA -0.01 0.10 0.67 -0.75 4.76 4.77 1s48A1 ASN 464 HB2 0.02 0.14 0.17 -0.04 2.88 3.16 1s48A1 ASN 464 HB3 0.01 -0.03 -0.01 -0.04 2.79 2.71 1s48A1 ASN 464 HD21 0.03 -0.09 -0.04 -0.04 7.03 6.90 1s48A1 ASN 464 HD22 0.03 0.32 0.03 -0.04 7.74 8.09 1s48A1 LYS 465 H 0.02 0.57 0.09 -0.55 8.42 8.54 1s48A1 LYS 465 HA 0.01 0.07 0.62 -0.75 4.32 4.26 1s48A1 LYS 465 HB2 0.05 0.12 0.13 -0.04 1.87 2.13 1s48A1 LYS 465 HB3 0.03 -0.07 0.11 -0.04 1.79 1.83 1s48A1 LYS 465 HG2 0.01 -0.07 0.04 -0.04 1.46 1.40 1s48A1 LYS 465 HG3 0.02 0.04 0.12 -0.04 1.46 1.59 1s48A1 LYS 465 HD2 0.00 -0.10 0.06 -0.04 1.69 1.61 1s48A1 LYS 465 HD3 0.00 0.27 0.14 -0.04 1.68 2.05 1s48A1 LYS 465 HE2 0.02 -0.02 0.05 -0.04 2.99 3.00 1s48A1 LYS 465 HE3 0.01 -0.10 0.05 -0.04 2.99 2.91 1s48A1 GLY 466 H -0.06 0.47 -0.36 -0.55 8.43 7.93 1s48A1 GLY 466 HA2 0.10 -0.05 0.29 -0.51 4.01 3.84 1s48A1 GLY 466 HA3 -0.18 0.15 0.19 -0.51 4.01 3.66 1s48A1 GLN 468 HA 0.03 -0.10 0.38 -0.75 4.36 3.91 1s48A1 GLN 468 HB2 0.00 0.03 0.14 -0.04 2.15 2.28 1s48A1 GLN 468 HB3 0.02 0.07 0.08 -0.04 2.02 2.15 1s48A1 GLN 468 HG2 -0.03 -0.05 0.06 -0.04 2.40 2.34 1s48A1 GLN 468 HG3 -0.01 -0.01 0.02 -0.04 2.39 2.35 1s48A1 GLN 468 HE21 0.04 -0.01 -0.08 -0.04 6.97 6.88 1s48A1 GLN 468 HE22 0.01 -0.02 -0.03 -0.04 7.69 7.61 1s48A1 ILE 469 H 0.07 0.63 -0.30 -0.55 8.25 8.10 1s48A1 ILE 469 HA 0.10 -0.06 0.27 -0.75 4.18 3.74 1s48A1 ILE 469 HB 0.12 0.08 0.07 -0.04 1.89 2.12 1s48A1 ILE 469 HG12 0.06 -0.12 -0.03 -0.04 1.49 1.37 1s48A1 ILE 469 HG13 0.06 0.12 0.05 -0.04 1.21 1.40 1s48A1 ILE 469 HG23 0.15 -0.02 -0.19 -0.04 0.93 0.84 1s48A1 ILE 469 HD13 0.03 -0.01 -0.23 -0.04 0.88 0.63 1s48A1 LEU 470 H 0.11 0.72 0.05 -0.55 8.37 8.71 1s48A1 LEU 470 HA 0.13 0.04 0.47 -0.75 4.35 4.23 1s48A1 LEU 470 HB2 0.10 0.20 0.17 -0.04 1.64 2.06 1s48A1 LEU 470 HB3 0.09 0.17 -0.02 -0.04 1.64 1.84 1s48A1 LEU 470 HG 0.18 -0.06 0.06 -0.04 1.64 1.78 1s48A1 LEU 470 HD13 0.12 -0.01 0.00 -0.04 0.93 1.00 1s48A1 LEU 470 HD23 0.13 -0.00 0.04 -0.04 0.89 1.02 1s48A1 HIS 471 H 0.17 0.22 -0.15 -0.55 8.41 8.10 1s48A1 HIS 471 HA 0.01 -0.02 0.18 -0.75 4.63 4.05 1s48A1 HIS 471 HB2 0.02 -0.01 0.11 -0.04 3.26 3.35 1s48A1 HIS 471 HB3 0.02 0.16 0.16 -0.04 3.20 3.51 1s48A1 HIS 471 HD2 0.01 -0.00 0.03 -0.04 6.97 6.96 1s48A1 HIS 471 HE1 0.00 -0.04 -0.04 -0.04 7.75 7.63 1s48A1 GLU 472 H 0.17 0.54 -0.15 -0.55 8.60 8.61 1s48A1 GLU 472 HA 0.12 0.13 0.56 -0.75 4.29 4.34 1s48A1 GLU 472 HB2 0.07 -0.12 0.12 -0.04 2.09 2.13 1s48A1 GLU 472 HB3 0.12 -0.03 0.07 -0.04 1.99 2.12 1s48A1 GLU 472 HG2 0.10 0.22 0.04 -0.04 2.34 2.66 1s48A1 GLU 472 HG3 0.09 0.05 -0.13 -0.04 2.34 2.31 1s48A1 ALA 473 H 0.05 0.37 -0.61 -0.55 8.40 7.66 1s48A1 ALA 473 HA -0.06 -0.09 0.67 -0.75 4.34 4.10 1s48A1 ALA 473 HB3 0.00 0.03 0.13 -0.04 1.41 1.54 1s48A1 GLY 474 H -0.08 0.33 -0.40 -0.55 8.43 7.73 1s48A1 GLY 474 HA2 -0.14 0.02 0.27 -0.51 4.01 3.65 1s48A1 GLY 474 HA3 -0.12 0.09 0.60 -0.51 4.01 4.07 1s48A1 LYS 475 H -0.07 0.41 -0.20 -0.55 8.42 8.00 1s48A1 LYS 475 HA -0.17 0.21 0.74 -0.75 4.32 4.35 1s48A1 LYS 475 HB2 0.05 -0.04 0.05 -0.04 1.87 1.89 1s48A1 LYS 475 HB3 0.10 -0.08 -0.00 -0.04 1.79 1.76 1s48A1 LYS 475 HG2 -0.16 0.04 -0.53 -0.04 1.46 0.76 1s48A1 LYS 475 HG3 0.04 -0.02 -0.11 -0.04 1.46 1.33 1s48A1 LYS 475 HD2 -1.48 -0.11 -0.10 -0.04 1.69 -0.05 1s48A1 LYS 475 HD3 -0.62 0.14 0.00 -0.04 1.68 1.16 1s48A1 LYS 475 HE2 -0.44 -0.02 -0.15 -0.04 2.99 2.35 1s48A1 LYS 475 HE3 -1.17 -0.10 -0.21 -0.04 2.99 1.47 1s48A1 PRO 476 HA -0.00 -0.05 0.38 -0.51 4.44 4.26 1s48A1 PRO 476 HB2 -0.03 -0.02 0.02 -0.04 2.28 2.21 1s48A1 PRO 476 HB3 -0.05 0.01 0.04 -0.04 2.02 1.98 1s48A1 PRO 476 HG2 -0.15 0.06 0.01 -0.04 2.03 1.90 1s48A1 PRO 476 HG3 -0.37 0.06 0.03 -0.04 2.03 1.70 1s48A1 PRO 476 HD2 -0.11 0.15 0.03 -0.04 3.68 3.71 1s48A1 PRO 476 HD3 -0.17 0.25 -0.56 -0.04 3.65 3.13 1s48A1 GLN 477 H 0.09 0.10 0.13 -0.55 8.47 8.25 1s48A1 GLN 477 HA 0.10 0.20 0.62 -0.75 4.36 4.52 1s48A1 GLN 477 HB2 0.07 -0.03 0.01 -0.04 2.15 2.16 1s48A1 GLN 477 HB3 0.07 0.07 -0.03 -0.04 2.02 2.09 1s48A1 GLN 477 HG2 0.09 0.03 -0.03 -0.04 2.40 2.45 1s48A1 GLN 477 HG3 0.06 0.02 -0.04 -0.04 2.39 2.39 1s48A1 GLN 477 HE21 0.19 -0.12 -0.23 -0.04 6.97 6.77 1s48A1 GLN 477 HE22 0.12 0.39 -0.25 -0.04 7.69 7.91 1s48A1 LYS 478 H 0.08 0.64 0.23 -0.55 8.42 8.81 1s48A1 LYS 478 HA 0.05 -0.06 0.37 -0.75 4.32 3.94 1s48A1 LYS 478 HB2 0.06 0.01 0.08 -0.04 1.87 1.97 1s48A1 LYS 478 HB3 0.04 0.02 -0.04 -0.04 1.79 1.77 1s48A1 LYS 478 HG2 0.06 -0.05 0.01 -0.04 1.46 1.43 1s48A1 LYS 478 HG3 0.08 0.15 -0.14 -0.04 1.46 1.50 1s48A1 LYS 478 HD2 0.06 0.01 -0.06 -0.04 1.69 1.66 1s48A1 LYS 478 HD3 0.05 -0.01 -0.03 -0.04 1.68 1.64 1s48A1 LYS 478 HE2 0.05 -0.01 -0.00 -0.04 2.99 2.98 1s48A1 LYS 478 HE3 0.07 -0.02 -0.02 -0.04 2.99 2.98 1s48A1 ILE 479 H 0.04 0.04 0.18 -0.55 8.25 7.96 1s48A1 ILE 479 HA 0.03 0.11 0.54 -0.75 4.18 4.11 1s48A1 ILE 479 HB 0.03 -0.06 0.15 -0.04 1.89 1.97 1s48A1 ILE 479 HG12 0.03 0.04 0.05 -0.04 1.49 1.58 1s48A1 ILE 479 HG13 0.05 0.09 0.06 -0.04 1.21 1.38 1s48A1 ILE 479 HG23 0.02 -0.02 -0.16 -0.04 0.93 0.73 1s48A1 ILE 479 HD13 0.03 -0.01 0.02 -0.04 0.88 0.88 1s48A1 THR 480 H 0.02 0.22 0.21 -0.55 8.28 8.19 1s48A1 THR 480 HA 0.02 0.17 0.85 -0.75 4.39 4.68 1s48A1 THR 480 HB 0.02 0.20 -0.02 -0.04 4.32 4.48 1s48A1 THR 480 HG23 0.02 -0.05 0.01 -0.04 1.22 1.15 1s48A1 GLU 481 H 0.02 0.18 0.17 -0.55 8.60 8.42 1s48A1 GLU 481 HA 0.01 0.13 0.47 -0.75 4.29 4.15 1s48A1 GLU 481 HB2 0.01 0.01 0.13 -0.04 2.09 2.20 1s48A1 GLU 481 HB3 0.01 -0.01 0.09 -0.04 1.99 2.05 1s48A1 GLU 481 HG2 0.01 0.03 -0.05 -0.04 2.34 2.29 1s48A1 GLU 481 HG3 0.01 0.01 0.09 -0.04 2.34 2.41 1s48A1 GLY 482 H 0.02 0.05 -0.14 -0.55 8.43 7.81 1s48A1 GLY 482 HA2 0.02 0.09 0.45 -0.51 4.01 4.05 1s48A1 GLY 482 HA3 0.02 0.05 0.31 -0.51 4.01 3.88 1s48A1 GLU 483 H 0.01 0.14 -0.46 -0.55 8.60 7.75 1s48A1 GLU 483 HA 0.01 0.03 0.30 -0.75 4.29 3.87 1s48A1 GLU 483 HB2 0.01 0.27 0.00 -0.04 2.09 2.34 1s48A1 GLU 483 HB3 0.01 -0.02 0.17 -0.04 1.99 2.10 1s48A1 GLU 483 HG2 0.01 -0.03 0.04 -0.04 2.34 2.31 1s48A1 GLU 483 HG3 0.01 0.08 -0.18 -0.04 2.34 2.21 1s48A1 LYS 484 H 0.01 -0.00 -0.67 -0.55 8.42 7.21 1s48A1 LYS 484 HA -0.01 0.37 0.73 -0.75 4.32 4.65 1s48A1 LYS 484 HB2 -0.01 0.11 -0.28 -0.04 1.87 1.65 1s48A1 LYS 484 HB3 0.01 0.02 -0.22 -0.04 1.79 1.56 1s48A1 LYS 484 HG2 0.02 -0.00 -0.10 -0.04 1.46 1.33 1s48A1 LYS 484 HG3 0.01 0.00 -0.09 -0.04 1.46 1.34 1s48A1 LYS 484 HD2 0.02 -0.01 -0.12 -0.04 1.69 1.55 1s48A1 LYS 484 HD3 0.03 0.01 -0.08 -0.04 1.68 1.60 1s48A1 LYS 484 HE2 0.06 -0.05 -0.07 -0.04 2.99 2.89 1s48A1 LYS 484 HE3 0.10 -0.04 -0.04 -0.04 2.99 2.97 1s48A1 LYS 486 HA 0.00 -0.11 0.23 -0.75 4.32 3.69 1s48A1 LYS 486 HB2 0.01 0.01 0.13 -0.04 1.87 1.98 1s48A1 LYS 486 HB3 -0.01 -0.06 0.10 -0.04 1.79 1.78 1s48A1 LYS 486 HG2 -0.01 0.02 0.02 -0.04 1.46 1.46 1s48A1 LYS 486 HG3 0.00 -0.04 0.07 -0.04 1.46 1.44 1s48A1 LYS 486 HD2 -0.03 -0.01 -0.05 -0.04 1.69 1.56 1s48A1 LYS 486 HD3 -0.03 0.02 -0.04 -0.04 1.68 1.58 1s48A1 LYS 486 HE2 -0.01 -0.04 -0.01 -0.04 2.99 2.90 1s48A1 LYS 486 HE3 0.00 0.01 -0.01 -0.04 2.99 2.95 1s48A1 VAL 487 H -0.02 0.07 0.07 -0.55 8.24 7.80 1s48A1 VAL 487 HA -0.09 0.39 1.07 -0.75 4.13 4.74 1s48A1 VAL 487 HB -0.11 -0.07 0.04 -0.04 2.12 1.94 1s48A1 VAL 487 HG13 -0.69 -0.03 -0.24 -0.04 0.97 -0.04 1s48A1 VAL 487 HG23 -0.03 0.01 -0.13 -0.04 0.95 0.75 1s48A1 ALA 488 H -0.17 0.63 0.36 -0.55 8.40 8.67 1s48A1 ALA 488 HA -0.09 0.11 0.96 -0.75 4.34 4.56 1s48A1 ALA 488 HB3 -0.13 0.02 -0.06 -0.04 1.41 1.20 1s48A1 TYR 489 H 0.17 0.15 0.13 -0.55 8.29 8.20 1s48A1 TYR 489 HA 0.22 0.27 0.83 -0.75 4.56 5.13 1s48A1 TYR 489 HB2 0.07 -0.04 0.04 -0.04 3.06 3.09 1s48A1 TYR 489 HB3 0.10 0.04 0.14 -0.04 2.98 3.22 1s48A1 TYR 489 HD2 0.04 0.02 0.00 -0.04 7.15 7.18 1s48A1 TYR 489 HE2 0.03 0.02 -0.05 -0.04 6.85 6.80 1s48A1 ARG 490 H 0.07 0.10 -0.06 -0.55 8.46 8.03 1s48A1 ARG 490 HA 0.18 0.26 0.86 -0.75 4.34 4.88 1s48A1 ARG 490 HB2 -0.04 -0.06 0.01 -0.04 1.90 1.77 1s48A1 ARG 490 HB3 -0.02 -0.05 0.03 -0.04 1.80 1.73 1s48A1 ARG 490 HG2 0.12 0.16 -0.17 -0.04 1.67 1.74 1s48A1 ARG 490 HG3 0.11 -0.05 -0.16 -0.04 1.67 1.53 1s48A1 ARG 490 HD2 0.03 -0.01 -0.03 -0.04 3.22 3.18 1s48A1 ARG 490 HD3 0.04 0.03 -0.04 -0.04 3.22 3.21 1s48A1 PHE 491 H -0.24 0.20 0.07 -0.55 8.34 7.82 1s48A1 PHE 491 HA -1.53 0.16 0.30 -0.75 4.62 2.79 1s48A1 PHE 491 HB2 -1.71 0.08 0.04 -0.04 3.15 1.52 1s48A1 PHE 491 HB3 -0.62 -0.06 0.06 -0.04 3.06 2.40 1s48A1 PHE 491 HD2 -1.02 -0.01 -0.16 -0.04 7.28 6.06 1s48A1 PHE 491 HE2 -0.56 0.00 -0.28 -0.04 7.38 6.51 1s48A1 PHE 491 HZ -0.16 0.17 -0.03 -0.04 7.32 7.26 1s48A1 GLU 492 H -0.21 0.03 -0.14 -0.55 8.60 7.73 1s48A1 GLU 492 HA -0.50 0.21 0.44 -0.75 4.29 3.68 1s48A1 GLU 492 HB2 -0.20 0.11 0.09 -0.04 2.09 2.05 1s48A1 GLU 492 HB3 -0.11 -0.06 0.07 -0.04 1.99 1.85 1s48A1 GLU 492 HG2 -0.12 -0.14 -0.07 -0.04 2.34 1.97 1s48A1 GLU 492 HG3 -0.15 0.07 -0.35 -0.04 2.34 1.87 1s48A1 ASP 493 H -0.32 0.13 -0.68 -0.55 8.40 6.98 1s48A1 ASP 493 HA -0.21 0.10 0.47 -0.75 4.63 4.23 1s48A1 ASP 493 HB2 -0.14 0.05 0.08 -0.04 2.71 2.65 1s48A1 ASP 493 HB3 -0.12 0.03 0.12 -0.04 2.70 2.69 1s48A1 ILE 494 H -0.62 0.35 -0.51 -0.55 8.25 6.92 1s48A1 ILE 494 HA -0.43 0.03 0.50 -0.75 4.18 3.52 1s48A1 ILE 494 HB -0.97 0.13 0.14 -0.04 1.89 1.15 1s48A1 ILE 494 HG12 -0.49 -0.03 -0.07 -0.04 1.49 0.86 1s48A1 ILE 494 HG13 -0.68 -0.00 -0.03 -0.04 1.21 0.45 1s48A1 ILE 494 HG23 -0.85 -0.01 -0.32 -0.04 0.93 -0.30 1s48A1 ILE 494 HD13 -0.65 -0.01 -0.08 -0.04 0.88 0.09 1s48A1 GLU 495 H -0.27 0.16 0.15 -0.55 8.60 8.10 1s48A1 GLU 495 HA -0.13 0.37 0.91 -0.75 4.29 4.70 1s48A1 GLU 495 HB2 -0.12 0.03 -0.09 -0.04 2.09 1.88 1s48A1 GLU 495 HB3 -0.07 -0.02 0.05 -0.04 1.99 1.91 1s48A1 GLU 495 HG2 -0.01 -0.14 -0.17 -0.04 2.34 1.99 1s48A1 GLU 495 HG3 -0.05 0.08 -0.13 -0.04 2.34 2.20 1s48A1 PHE 496 H 0.17 0.78 0.25 -0.55 8.34 8.99 1s48A1 PHE 496 HA 0.04 0.03 0.55 -0.75 4.62 4.49 1s48A1 PHE 496 HB2 0.04 0.10 -0.28 -0.04 3.15 2.97 1s48A1 PHE 496 HB3 0.15 0.02 -0.12 -0.04 3.06 3.08 1s48A1 PHE 496 HD2 -0.03 -0.05 -0.08 -0.04 7.28 7.08 1s48A1 PHE 496 HE2 -0.10 0.03 -0.26 -0.04 7.38 7.01 1s48A1 PHE 496 HZ -0.11 0.01 -0.29 -0.04 7.32 6.88 1s48A1 CYS 497 H -0.07 0.16 0.08 -0.55 8.50 8.12 1s48A1 CYS 497 HA -0.19 0.02 0.31 -0.75 4.58 3.96 1s48A1 CYS 497 HB2 -0.71 0.12 -0.28 -0.04 2.97 2.06 1s48A1 CYS 497 HB3 -0.29 0.03 0.20 -0.04 2.97 2.87 1s48A1 SER 498 H -0.01 0.01 -0.28 -0.55 8.46 7.64 1s48A1 SER 498 HA -0.06 -0.04 0.21 -0.75 4.49 3.85 1s48A1 SER 498 HB2 -0.03 0.32 0.19 -0.04 3.95 4.39 1s48A1 SER 498 HB3 -0.13 -0.08 0.18 -0.04 3.93 3.86 1s48A1 HIS 499 H 0.11 0.14 -0.27 -0.55 8.41 7.84 1s48A1 HIS 499 HA 0.02 0.31 0.86 -0.75 4.63 5.07 1s48A1 HIS 499 HB2 0.09 0.09 -0.06 -0.04 3.26 3.33 1s48A1 HIS 499 HB3 0.21 -0.10 -0.00 -0.04 3.20 3.26 1s48A1 HIS 499 HD2 0.26 -0.03 -0.54 -0.04 6.97 6.61 1s48A1 HIS 499 HE1 0.05 -0.09 -0.06 -0.04 7.75 7.61 1s48A1 THR 500 H -0.07 0.50 0.27 -0.55 8.28 8.44 1s48A1 THR 500 HA -0.50 0.41 0.89 -0.75 4.39 4.44 1s48A1 THR 500 HB -0.44 0.28 0.07 -0.04 4.32 4.19 1s48A1 THR 500 HG23 -0.23 0.09 -0.35 -0.04 1.22 0.68 1s48A1 PRO 501 HA -0.54 0.01 0.53 -0.51 4.44 3.92 1s48A1 PRO 501 HB2 -0.25 -0.05 -0.14 -0.04 2.28 1.80 1s48A1 PRO 501 HB3 -0.92 0.00 -0.01 -0.04 2.02 1.05 1s48A1 PRO 501 HG2 -0.84 -0.17 0.07 -0.04 2.03 1.04 1s48A1 PRO 501 HG3 -1.99 0.13 -0.03 -0.04 2.03 0.10 1s48A1 PRO 501 HD2 -0.91 0.37 0.27 -0.04 3.68 3.37 1s48A1 PRO 501 HD3 -2.03 0.10 0.10 -0.04 3.65 1.78 1s48A1 VAL 502 H -0.28 0.22 0.25 -0.55 8.24 7.88 1s48A1 VAL 502 HA -0.28 0.12 0.81 -0.75 4.13 4.02 1s48A1 VAL 502 HB -0.78 0.05 0.09 -0.04 2.12 1.44 1s48A1 VAL 502 HG13 -0.31 0.01 -0.08 -0.04 0.97 0.55 1s48A1 VAL 502 HG23 -1.25 0.03 -0.05 -0.04 0.95 -0.36 1s48A1 PRO 503 HA -0.32 0.23 0.68 -0.51 4.44 4.52 1s48A1 PRO 503 HB2 -0.07 -0.17 0.12 -0.04 2.28 2.11 1s48A1 PRO 503 HB3 -0.14 0.10 0.06 -0.04 2.02 1.99 1s48A1 PRO 503 HG2 -0.00 -0.04 0.07 -0.04 2.03 2.02 1s48A1 PRO 503 HG3 0.10 0.10 -0.04 -0.04 2.03 2.16 1s48A1 PRO 503 HD2 -0.08 -0.06 0.28 -0.04 3.68 3.78 1s48A1 PRO 503 HD3 -0.08 0.34 0.25 -0.04 3.65 4.11 1s48A1 VAL 504 H -0.23 0.69 0.43 -0.55 8.24 8.58 1s48A1 VAL 504 HA -0.20 0.23 1.09 -0.75 4.13 4.51 1s48A1 VAL 504 HB -0.19 -0.01 -0.01 -0.04 2.12 1.86 1s48A1 VAL 504 HG13 -0.95 0.01 -0.17 -0.04 0.97 -0.18 1s48A1 VAL 504 HG23 -0.02 0.02 -0.23 -0.04 0.95 0.67 1s48A1 ARG 505 H -0.27 0.77 0.27 -0.55 8.46 8.68 1s48A1 ARG 505 HA -0.11 0.24 0.99 -0.75 4.34 4.71 1s48A1 ARG 505 HB2 -0.09 -0.09 0.06 -0.04 1.90 1.74 1s48A1 ARG 505 HB3 -0.03 0.09 -0.02 -0.04 1.80 1.80 1s48A1 ARG 505 HG2 -0.07 -0.05 -0.31 -0.04 1.67 1.19 1s48A1 ARG 505 HG3 -0.03 -0.01 -0.15 -0.04 1.67 1.45 1s48A1 ARG 505 HD2 -0.03 0.08 -0.15 -0.04 3.22 3.08 1s48A1 ARG 505 HD3 -0.10 0.08 -0.69 -0.04 3.22 2.47 1s48A1 TRP 506 H 0.15 0.71 0.26 -0.55 7.97 8.54 1s48A1 TRP 506 HA 0.03 0.13 0.91 -0.75 4.62 4.93 1s48A1 TRP 506 HB2 0.02 -0.05 -0.01 -0.04 3.23 3.14 1s48A1 TRP 506 HB3 0.02 -0.06 0.07 -0.04 3.23 3.22 1s48A1 TRP 506 HD1 0.01 0.01 -0.40 -0.04 7.22 6.80 1s48A1 TRP 506 HE1 0.02 0.01 -0.24 -0.04 10.20 9.95 1s48A1 TRP 506 HE3 0.05 0.06 -0.60 -0.04 7.59 7.06 1s48A1 TRP 506 HZ2 0.07 0.07 -0.15 -0.04 7.44 7.39 1s48A1 TRP 506 HZ3 0.11 0.11 -0.24 -0.04 7.13 7.06 1s48A1 TRP 506 HH2 0.20 0.04 -0.20 -0.04 7.19 7.19 1s48A1 SER 507 H 0.32 0.70 0.37 -0.55 8.46 9.31 1s48A1 SER 507 HA 0.10 0.07 0.41 -0.75 4.49 4.30 1s48A1 SER 507 HB2 0.08 -0.00 0.06 -0.04 3.95 4.05 1s48A1 SER 507 HB3 0.12 0.12 0.17 -0.04 3.93 4.30 1s48A1 ASP 508 H 0.16 0.07 -0.20 -0.55 8.40 7.89 1s48A1 ASP 508 HA 0.06 0.14 0.48 -0.75 4.63 4.56 1s48A1 ASP 508 HB2 0.04 0.03 0.15 -0.04 2.71 2.89 1s48A1 ASP 508 HB3 0.05 -0.02 0.08 -0.04 2.70 2.77 1s48A1 ASN 509 H 0.10 0.41 -0.81 -0.55 8.53 7.68 1s48A1 ASN 509 HA 0.07 0.06 0.28 -0.75 4.76 4.42 1s48A1 ASN 509 HB2 0.04 0.11 -0.12 -0.04 2.88 2.88 1s48A1 ASN 509 HB3 0.04 -0.06 0.20 -0.04 2.79 2.93 1s48A1 ASN 509 HD21 0.03 -0.03 -0.02 -0.04 7.03 6.97 1s48A1 ASN 509 HD22 0.03 0.00 -0.13 -0.04 7.74 7.60 1s48A1 THR 510 H 0.17 -0.03 -0.43 -0.55 8.28 7.45 1s48A1 THR 510 HA 0.09 0.20 0.87 -0.75 4.39 4.78 1s48A1 THR 510 HB 0.10 0.04 0.13 -0.04 4.32 4.54 1s48A1 THR 510 HG23 0.05 0.06 -0.07 -0.04 1.22 1.22 1s48A1 SER 511 H 0.12 0.21 0.21 -0.55 8.46 8.45 1s48A1 SER 511 HA 0.16 0.27 1.08 -0.75 4.49 5.24 1s48A1 SER 511 HB2 0.02 -0.03 0.02 -0.04 3.95 3.91 1s48A1 SER 511 HB3 -0.08 -0.00 0.15 -0.04 3.93 3.96 1s48A1 SER 512 H -0.03 0.55 0.42 -0.55 8.46 8.85 1s48A1 SER 512 HA 0.12 0.08 0.44 -0.75 4.49 4.38 1s48A1 SER 512 HB2 0.24 0.00 0.16 -0.04 3.95 4.31 1s48A1 SER 512 HB3 0.31 0.12 -0.16 -0.04 3.93 4.16 1s48A1 HIS 513 H 0.27 0.23 0.04 -0.55 8.41 8.40 1s48A1 HIS 513 HA 0.05 0.38 0.92 -0.75 4.63 5.22 1s48A1 HIS 513 HB2 0.23 -0.02 -0.17 -0.04 3.26 3.26 1s48A1 HIS 513 HB3 0.09 -0.02 -0.09 -0.04 3.20 3.14 1s48A1 HIS 513 HD2 -0.00 -0.00 -0.19 -0.04 6.97 6.73 1s48A1 HIS 513 HE1 -0.05 -0.05 -0.12 -0.04 7.75 7.49 1s48A1 ALA 515 HA 0.34 -0.12 0.17 -0.75 4.34 3.97 1s48A1 ALA 515 HB3 -0.06 0.04 -0.03 -0.04 1.41 1.33 1s48A1 GLY 516 H -0.08 0.51 0.25 -0.55 8.43 8.57 1s48A1 GLY 516 HA2 -0.16 0.16 0.85 -0.51 4.01 4.34 1s48A1 GLY 516 HA3 -0.62 -0.03 0.32 -0.51 4.01 3.17 1s48A1 ARG 517 H 0.29 0.33 0.22 -0.55 8.46 8.75 1s48A1 ARG 517 HA -0.08 0.06 0.57 -0.75 4.34 4.13 1s48A1 ARG 517 HB2 -0.20 0.19 -0.27 -0.04 1.90 1.57 1s48A1 ARG 517 HB3 0.05 -0.02 -0.09 -0.04 1.80 1.70 1s48A1 ARG 517 HG2 -0.12 -0.16 0.08 -0.04 1.67 1.44 1s48A1 ARG 517 HG3 -0.27 0.16 0.17 -0.04 1.67 1.70 1s48A1 ARG 517 HD2 -0.18 0.06 -0.06 -0.04 3.22 3.00 1s48A1 ARG 517 HD3 -0.10 -0.09 -0.10 -0.04 3.22 2.88 1s48A1 ASP 518 H -0.07 0.14 0.14 -0.55 8.40 8.06 1s48A1 ASP 518 HA -0.02 0.11 0.57 -0.75 4.63 4.54 1s48A1 ASP 518 HB2 -0.08 -0.00 0.16 -0.04 2.71 2.75 1s48A1 ASP 518 HB3 -0.08 -0.12 0.04 -0.04 2.70 2.50 1s48A1 THR 519 H -0.06 0.78 0.44 -0.55 8.28 8.89 1s48A1 THR 519 HA -0.12 0.10 0.45 -0.75 4.39 4.06 1s48A1 THR 519 HB -0.26 -0.06 0.25 -0.04 4.32 4.21 1s48A1 THR 519 HG23 -0.23 -0.01 -0.10 -0.04 1.22 0.84 1s48A1 ALA 520 H -0.17 0.08 -0.10 -0.55 8.40 7.66 1s48A1 ALA 520 HA -0.15 0.10 0.26 -0.75 4.34 3.80 1s48A1 ALA 520 HB3 -0.12 0.00 -0.06 -0.04 1.41 1.19 1s48A1 VAL 521 H -0.10 0.09 -0.47 -0.55 8.24 7.22 1s48A1 VAL 521 HA -0.08 0.08 0.43 -0.75 4.13 3.81 1s48A1 VAL 521 HB -0.09 0.15 0.05 -0.04 2.12 2.19 1s48A1 VAL 521 HG13 -0.06 0.01 -0.07 -0.04 0.97 0.81 1s48A1 VAL 521 HG23 -0.10 -0.04 0.02 -0.04 0.95 0.79 1s48A1 ILE 522 H -0.12 0.36 -0.06 -0.55 8.25 7.88 1s48A1 ILE 522 HA -0.04 0.03 0.38 -0.75 4.18 3.79 1s48A1 ILE 522 HB -0.23 -0.04 0.16 -0.04 1.89 1.75 1s48A1 ILE 522 HG12 -0.64 0.02 -0.02 -0.04 1.49 0.80 1s48A1 ILE 522 HG13 -0.19 0.14 -0.05 -0.04 1.21 1.07 1s48A1 ILE 522 HG23 -0.34 0.01 -0.07 -0.04 0.93 0.49 1s48A1 ILE 522 HD13 -0.32 -0.02 -0.01 -0.04 0.88 0.48 1s48A1 LEU 523 H -0.12 0.58 -0.09 -0.55 8.37 8.20 1s48A1 LEU 523 HA -0.11 0.01 0.23 -0.75 4.35 3.72 1s48A1 LEU 523 HB2 -0.10 0.08 -0.02 -0.04 1.64 1.57 1s48A1 LEU 523 HB3 -0.07 0.02 -0.09 -0.04 1.64 1.46 1s48A1 LEU 523 HG -0.13 -0.02 -0.07 -0.04 1.64 1.37 1s48A1 LEU 523 HD13 -0.11 -0.03 -0.16 -0.04 0.93 0.59 1s48A1 LEU 523 HD23 -0.08 -0.01 -0.10 -0.04 0.89 0.66 1s48A1 SER 524 H -0.06 0.23 -0.49 -0.55 8.46 7.59 1s48A1 SER 524 HA -0.01 0.01 0.36 -0.75 4.49 4.10 1s48A1 SER 524 HB2 -0.05 0.02 0.15 -0.04 3.95 4.03 1s48A1 SER 524 HB3 -0.05 -0.06 -0.21 -0.04 3.93 3.57 1s48A1 LYS 525 H 0.02 0.63 -0.03 -0.55 8.42 8.48 1s48A1 LYS 525 HA 0.07 -0.05 0.16 -0.75 4.32 3.75 1s48A1 LYS 525 HB2 0.27 0.12 0.14 -0.04 1.87 2.36 1s48A1 LYS 525 HB3 0.23 -0.10 0.08 -0.04 1.79 1.96 1s48A1 LYS 525 HG2 0.04 -0.08 -0.05 -0.04 1.46 1.32 1s48A1 LYS 525 HG3 0.04 0.24 0.05 -0.04 1.46 1.74 1s48A1 LYS 525 HD2 0.07 0.01 -0.03 -0.04 1.69 1.70 1s48A1 LYS 525 HD3 0.09 -0.03 -0.01 -0.04 1.68 1.70 1s48A1 LYS 525 HE2 -0.01 -0.05 -0.02 -0.04 2.99 2.87 1s48A1 LYS 525 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 1s48A1 ALA 527 HA 0.01 -0.21 0.35 -0.75 4.34 3.74 1s48A1 ALA 527 HB3 0.03 -0.01 0.09 -0.04 1.41 1.49 1s48A1 THR 528 H 0.06 0.68 -0.44 -0.55 8.28 8.03 1s48A1 THR 528 HA 0.07 0.15 0.83 -0.75 4.39 4.69 1s48A1 THR 528 HB -0.02 -0.10 0.05 -0.04 4.32 4.21 1s48A1 THR 528 HG23 0.04 0.02 -0.13 -0.04 1.22 1.10 1s48A1 ARG 529 H 0.07 0.42 0.07 -0.55 8.46 8.46 1s48A1 ARG 529 HA 0.11 -0.01 0.55 -0.75 4.34 4.24 1s48A1 ARG 529 HB2 0.17 0.20 0.16 -0.04 1.90 2.39 1s48A1 ARG 529 HB3 0.14 -0.05 0.16 -0.04 1.80 2.01 1s48A1 ARG 529 HG2 0.30 -0.14 -0.24 -0.04 1.67 1.55 1s48A1 ARG 529 HG3 0.19 -0.01 -0.04 -0.04 1.67 1.77 1s48A1 ARG 529 HD2 0.36 0.01 -0.02 -0.04 3.22 3.52 1s48A1 ARG 529 HD3 0.27 -0.09 -0.05 -0.04 3.22 3.31 1s48A1 LEU 530 H 0.08 0.24 0.17 -0.55 8.37 8.32 1s48A1 LEU 530 HA 0.16 0.09 0.79 -0.75 4.35 4.64 1s48A1 LEU 530 HB2 0.01 0.02 0.10 -0.04 1.64 1.73 1s48A1 LEU 530 HB3 -0.00 -0.05 -0.09 -0.04 1.64 1.45 1s48A1 LEU 530 HG 0.08 -0.07 -0.32 -0.04 1.64 1.29 1s48A1 LEU 530 HD13 0.03 -0.03 -0.41 -0.04 0.93 0.47 1s48A1 LEU 530 HD23 -0.00 -0.03 -0.26 -0.04 0.89 0.56 1s48A1 ASP 531 H -0.41 0.10 -0.00 -0.55 8.40 7.54 1s48A1 ASP 531 HA -0.09 0.43 1.77 -0.75 4.63 5.99 1s48A1 ASP 531 HB2 -0.03 0.20 -0.09 -0.04 2.71 2.74 1s48A1 ASP 531 HB3 -1.73 -0.09 -0.06 -0.04 2.70 0.78 1s48A1 SER 532 H -0.11 0.31 0.21 -0.55 8.46 8.33 1s48A1 SER 532 HA -0.13 0.21 0.20 -0.75 4.49 4.02 1s48A1 SER 532 HB2 -0.06 0.11 0.23 -0.04 3.95 4.18 1s48A1 SER 532 HB3 -0.08 -0.01 0.29 -0.04 3.93 4.09 1s48A1 SER 533 H -0.27 0.49 -0.06 -0.55 8.46 8.07 1s48A1 SER 533 HA -0.35 0.15 0.60 -0.75 4.49 4.12 1s48A1 SER 533 HB2 -1.54 0.04 0.10 -0.04 3.95 2.51 1s48A1 SER 533 HB3 -0.41 -0.01 0.09 -0.04 3.93 3.56 1s48A1 GLY 534 H -0.15 -1.08 -1.77 -0.55 8.43 4.88 1s48A1 GLY 534 HA2 -0.09 0.05 0.25 -0.51 4.01 3.72 1s48A1 GLY 534 HA3 -0.08 0.07 0.24 -0.51 4.01 3.72 1s48A1 GLU 535 H -0.11 0.70 -0.48 -0.55 8.60 8.17 1s48A1 GLU 535 HA -0.05 0.01 0.29 -0.75 4.29 3.79 1s48A1 GLU 535 HB2 -0.06 0.19 0.12 -0.04 2.09 2.30 1s48A1 GLU 535 HB3 -0.05 -0.13 0.00 -0.04 1.99 1.77 1s48A1 GLU 535 HG2 -0.01 -0.10 0.07 -0.04 2.34 2.26 1s48A1 GLU 535 HG3 -0.02 0.07 0.08 -0.04 2.34 2.44 1s48A1 ARG 536 H -0.02 0.11 0.14 -0.55 8.46 8.13 1s48A1 ARG 536 HA -0.02 0.09 0.40 -0.75 4.34 4.06 1s48A1 ARG 536 HB2 -0.01 -0.02 0.15 -0.04 1.90 1.98 1s48A1 ARG 536 HB3 -0.01 -0.07 0.09 -0.04 1.80 1.77 1s48A1 ARG 536 HG2 -0.01 -0.05 0.09 -0.04 1.67 1.66 1s48A1 ARG 536 HG3 0.01 0.16 0.01 -0.04 1.67 1.81 1s48A1 ARG 536 HD2 0.00 0.01 0.22 -0.04 3.22 3.42 1s48A1 ARG 536 HD3 0.00 0.05 0.40 -0.04 3.22 3.63 1s48A1 GLY 537 H -0.04 -0.16 -1.20 -0.55 8.43 6.48 1s48A1 GLY 537 HA2 -0.00 -0.18 0.35 -0.51 4.01 3.66 1s48A1 GLY 537 HA3 0.02 0.13 0.34 -0.51 4.01 3.99 1s48A1 THR 538 H 0.14 -0.04 0.11 -0.55 8.28 7.95 1s48A1 THR 538 HA 0.07 0.31 0.55 -0.75 4.39 4.57 1s48A1 THR 538 HB 0.10 -1.69 0.49 -0.04 4.32 3.17 1s48A1 THR 538 HG23 0.05 0.11 0.04 -0.04 1.22 1.38 1s48A1 THR 539 H 0.09 0.09 0.36 -0.55 8.28 8.26 1s48A1 THR 539 HA 0.09 0.11 0.63 -0.75 4.39 4.47 1s48A1 THR 539 HB 0.06 0.16 0.09 -0.04 4.32 4.59 1s48A1 THR 539 HG23 0.07 0.04 0.06 -0.04 1.22 1.35 1s48A1 ALA 540 H 0.10 -0.19 0.36 -0.55 8.40 8.13 1s48A1 ALA 540 HA 0.05 0.49 0.82 -0.75 4.34 4.94 1s48A1 ALA 540 HB3 0.04 0.08 0.09 -0.04 1.41 1.58 1s48A1 TYR 541 H 0.18 -0.10 -0.05 -0.55 8.29 7.77 1s48A1 TYR 541 HA 0.06 0.18 0.90 -0.75 4.56 4.93 1s48A1 TYR 541 HB2 0.08 0.02 0.04 -0.04 3.06 3.16 1s48A1 TYR 541 HB3 0.07 -0.06 0.09 -0.04 2.98 3.04 1s48A1 TYR 541 HD2 0.10 -0.04 -0.10 -0.04 7.15 7.07 1s48A1 TYR 541 HE2 0.11 0.26 -0.23 -0.04 6.85 6.96 1s48A1 GLU 542 H 0.13 0.01 -0.10 -0.55 8.60 8.08 1s48A1 GLU 542 HA -0.13 0.17 0.37 -0.75 4.29 3.94 1s48A1 GLU 542 HB2 0.08 -0.03 0.11 -0.04 2.09 2.21 1s48A1 GLU 542 HB3 0.03 0.11 0.03 -0.04 1.99 2.11 1s48A1 GLU 542 HG2 0.06 0.13 0.06 -0.04 2.34 2.54 1s48A1 GLU 542 HG3 0.18 0.00 0.03 -0.04 2.34 2.51 1s48A1 LYS 543 H 0.04 -0.04 -0.73 -0.55 8.42 7.13 1s48A1 LYS 543 HA 0.11 0.17 0.40 -0.75 4.32 4.24 1s48A1 LYS 543 HB2 0.08 -0.11 -0.03 -0.04 1.87 1.77 1s48A1 LYS 543 HB3 0.21 0.05 -0.05 -0.04 1.79 1.95 1s48A1 LYS 543 HG2 0.10 0.09 -0.06 -0.04 1.46 1.54 1s48A1 LYS 543 HG3 0.07 -0.09 0.02 -0.04 1.46 1.42 1s48A1 LYS 543 HD2 0.07 0.08 0.08 -0.04 1.69 1.88 1s48A1 LYS 543 HD3 0.08 -0.06 0.13 -0.04 1.68 1.79 1s48A1 LYS 543 HE2 0.22 -0.20 0.02 -0.04 2.99 2.99 1s48A1 LYS 543 HE3 0.11 0.06 0.03 -0.04 2.99 3.15 1s48A1 ALA 544 H 0.02 0.00 -0.30 -0.55 8.40 7.57 1s48A1 ALA 544 HA 0.24 0.08 0.45 -0.75 4.34 4.36 1s48A1 ALA 544 HB3 0.05 0.03 0.16 -0.04 1.41 1.61 1s48A1 VAL 545 H -0.13 0.38 -0.35 -0.55 8.24 7.60 1s48A1 VAL 545 HA 0.13 0.01 0.42 -0.75 4.13 3.94 1s48A1 VAL 545 HB -0.12 0.05 0.07 -0.04 2.12 2.07 1s48A1 VAL 545 HG13 0.01 0.02 -0.15 -0.04 0.97 0.82 1s48A1 VAL 545 HG23 -0.57 0.07 -0.07 -0.04 0.95 0.35 1s48A1 ALA 546 H 0.07 0.49 -0.15 -0.55 8.40 8.26 1s48A1 ALA 546 HA 0.10 0.05 0.36 -0.75 4.34 4.10 1s48A1 ALA 546 HB3 0.08 0.01 0.11 -0.04 1.41 1.56 1s48A1 PHE 547 H 0.35 0.64 -0.27 -0.55 8.34 8.50 1s48A1 PHE 547 HA 0.12 0.00 0.35 -0.75 4.62 4.34 1s48A1 PHE 547 HB2 0.36 -0.01 0.03 -0.04 3.15 3.49 1s48A1 PHE 547 HB3 0.31 0.12 0.09 -0.04 3.06 3.53 1s48A1 PHE 547 HD2 0.16 0.07 -0.27 -0.04 7.28 7.20 1s48A1 PHE 547 HE2 0.09 0.04 -0.21 -0.04 7.38 7.27 1s48A1 PHE 547 HZ 0.01 -0.02 -0.22 -0.04 7.32 7.05 1s48A1 SER 548 H 0.29 0.49 -0.28 -0.55 8.46 8.42 1s48A1 SER 548 HA -0.00 -0.03 0.39 -0.75 4.49 4.09 1s48A1 SER 548 HB2 0.30 0.14 0.24 -0.04 3.95 4.58 1s48A1 SER 548 HB3 0.20 -0.06 0.06 -0.04 3.93 4.08 1s48A1 PHE 549 H 0.40 0.54 -0.18 -0.55 8.34 8.55 1s48A1 PHE 549 HA 0.16 0.07 0.51 -0.75 4.62 4.62 1s48A1 PHE 549 HB2 0.08 0.02 0.06 -0.04 3.15 3.26 1s48A1 PHE 549 HB3 0.15 -0.03 -0.06 -0.04 3.06 3.08 1s48A1 PHE 549 HD2 0.11 0.08 -0.04 -0.04 7.28 7.38 1s48A1 PHE 549 HE2 0.05 -0.03 -0.02 -0.04 7.38 7.34 1s48A1 PHE 549 HZ 0.09 -0.03 -0.01 -0.04 7.32 7.33 1s48A1 LEU 550 H 0.06 0.32 -0.47 -0.55 8.37 7.73 1s48A1 LEU 550 HA 0.04 -0.01 0.27 -0.75 4.35 3.90 1s48A1 LEU 550 HB2 0.04 0.19 0.14 -0.04 1.64 1.96 1s48A1 LEU 550 HB3 -0.08 -0.01 0.05 -0.04 1.64 1.56 1s48A1 LEU 550 HG 0.01 -0.03 -0.08 -0.04 1.64 1.49 1s48A1 LEU 550 HD13 0.02 -0.03 -0.13 -0.04 0.93 0.75 1s48A1 LEU 550 HD23 -0.04 -0.01 -0.06 -0.04 0.89 0.74 1s48A1 LEU 551 H -0.34 0.43 -0.12 -0.55 8.37 7.79 1s48A1 LEU 551 HA -0.31 -0.04 0.16 -0.75 4.35 3.40 1s48A1 LEU 551 HB2 -0.42 0.16 0.07 -0.04 1.64 1.41 1s48A1 LEU 551 HB3 -0.96 -0.06 0.06 -0.04 1.64 0.64 1s48A1 LEU 551 HG -1.10 0.16 -0.01 -0.04 1.64 0.65 1s48A1 LEU 551 HD13 -0.68 -0.03 -0.06 -0.04 0.93 0.11 1s48A1 LEU 551 HD23 -0.52 -0.03 -0.04 -0.04 0.89 0.25 1s48A1 TYR 553 HA -0.03 -0.06 0.32 -0.75 4.56 4.03 1s48A1 TYR 553 HB2 -0.12 0.05 0.09 -0.04 3.06 3.04 1s48A1 TYR 553 HB3 -0.57 -0.20 0.17 -0.04 2.98 2.33 1s48A1 TYR 553 HD2 0.42 0.03 0.09 -0.04 7.15 7.65 1s48A1 TYR 553 HE2 0.01 -0.00 -0.07 -0.04 6.85 6.74 1s48A1 SER 554 H 0.08 0.42 -0.20 -0.55 8.46 8.21 1s48A1 SER 554 HA -0.06 -0.01 0.35 -0.75 4.49 4.02 1s48A1 SER 554 HB2 0.11 -0.09 -0.08 -0.04 3.95 3.84 1s48A1 SER 554 HB3 0.10 -0.02 0.01 -0.04 3.93 3.98 1s48A1 TRP 555 H 0.07 0.17 -0.41 -0.55 7.97 7.25 1s48A1 TRP 555 HA -0.05 0.04 0.30 -0.75 4.62 4.16 1s48A1 TRP 555 HB2 -0.02 -0.08 0.02 -0.04 3.23 3.11 1s48A1 TRP 555 HB3 0.00 0.04 -0.04 -0.04 3.23 3.19 1s48A1 TRP 555 HD1 0.08 0.06 -0.02 -0.04 7.22 7.31 1s48A1 TRP 555 HE1 0.33 0.37 0.12 -0.04 10.20 10.98 1s48A1 TRP 555 HE3 0.00 -0.06 -0.21 -0.04 7.59 7.28 1s48A1 TRP 555 HZ2 0.23 0.04 0.14 -0.04 7.44 7.81 1s48A1 TRP 555 HZ3 -0.02 -0.08 -0.03 -0.04 7.13 6.95 1s48A1 TRP 555 HH2 -0.02 0.13 0.08 -0.04 7.19 7.34 1s48A1 ASN 556 H -0.78 0.68 -0.60 -0.55 8.53 7.28 1s48A1 ASN 556 HA -0.44 0.13 0.82 -0.75 4.76 4.51 1s48A1 ASN 556 HB2 -2.06 0.06 0.03 -0.04 2.88 0.87 1s48A1 ASN 556 HB3 -0.64 0.08 0.20 -0.04 2.79 2.38 1s48A1 ASN 556 HD21 -0.21 -0.08 0.03 -0.04 7.03 6.73 1s48A1 ASN 556 HD22 -0.73 0.10 0.02 -0.04 7.74 7.09 1s48A1 PRO 557 HA -0.06 0.12 0.32 -0.51 4.44 4.30 1s48A1 PRO 557 HB2 0.01 -0.08 0.07 -0.04 2.28 2.24 1s48A1 PRO 557 HB3 -0.01 0.03 0.02 -0.04 2.02 2.03 1s48A1 PRO 557 HG2 0.02 0.01 0.05 -0.04 2.03 2.07 1s48A1 PRO 557 HG3 -0.01 0.10 0.01 -0.04 2.03 2.08 1s48A1 PRO 557 HD2 -0.03 0.01 0.19 -0.04 3.68 3.80 1s48A1 PRO 557 HD3 -0.02 0.53 0.14 -0.04 3.65 4.26 1s48A1 LEU 558 H -0.03 0.12 -0.13 -0.55 8.37 7.78 1s48A1 LEU 558 HA 0.02 0.05 0.31 -0.75 4.35 3.98 1s48A1 LEU 558 HB2 0.08 -0.03 0.07 -0.04 1.64 1.72 1s48A1 LEU 558 HB3 -0.03 0.04 -0.03 -0.04 1.64 1.59 1s48A1 LEU 558 HG 0.25 -0.07 -0.05 -0.04 1.64 1.72 1s48A1 LEU 558 HD13 0.13 0.01 -0.10 -0.04 0.93 0.93 1s48A1 LEU 558 HD23 0.06 0.02 -0.09 -0.04 0.89 0.83 1s48A1 VAL 559 H -0.15 0.06 -0.22 -0.55 8.24 7.39 1s48A1 VAL 559 HA -0.07 0.03 0.33 -0.75 4.13 3.66 1s48A1 VAL 559 HB -0.23 0.14 0.11 -0.04 2.12 2.09 1s48A1 VAL 559 HG13 0.03 0.03 -0.20 -0.04 0.97 0.79 1s48A1 VAL 559 HG23 -0.19 -0.03 -0.01 -0.04 0.95 0.69 1s48A1 ARG 560 H -0.13 0.87 -0.09 -0.55 8.46 8.55 1s48A1 ARG 560 HA -0.05 0.04 0.27 -0.75 4.34 3.85 1s48A1 ARG 560 HB2 -0.12 0.17 0.01 -0.04 1.90 1.92 1s48A1 ARG 560 HB3 -0.08 -0.01 0.06 -0.04 1.80 1.72 1s48A1 ARG 560 HG2 -0.07 -0.09 -0.26 -0.04 1.67 1.20 1s48A1 ARG 560 HG3 -0.09 -0.03 -0.01 -0.04 1.67 1.50 1s48A1 ARG 560 HD2 -0.10 -0.08 -0.09 -0.04 3.22 2.91 1s48A1 ARG 560 HD3 -0.08 0.27 0.02 -0.04 3.22 3.39 1s48A1 ARG 561 H -0.05 0.69 -0.13 -0.55 8.46 8.42 1s48A1 ARG 561 HA -0.04 -0.00 0.47 -0.75 4.34 4.02 1s48A1 ARG 561 HB2 -0.02 0.13 0.10 -0.04 1.90 2.07 1s48A1 ARG 561 HB3 -0.02 -0.02 -0.06 -0.04 1.80 1.66 1s48A1 ARG 561 HG2 -0.02 -0.02 0.00 -0.04 1.67 1.59 1s48A1 ARG 561 HG3 -0.03 -0.00 -0.00 -0.04 1.67 1.59 1s48A1 ARG 561 HD2 -0.01 0.00 -0.17 -0.04 3.22 3.00 1s48A1 ARG 561 HD3 -0.01 -0.01 -0.12 -0.04 3.22 3.03 1s48A1 ILE 562 H -0.03 0.52 -0.16 -0.55 8.25 8.03 1s48A1 ILE 562 HA -0.03 0.00 0.42 -0.75 4.18 3.82 1s48A1 ILE 562 HB -0.04 0.15 0.13 -0.04 1.89 2.08 1s48A1 ILE 562 HG12 -0.02 -0.06 0.02 -0.04 1.49 1.39 1s48A1 ILE 562 HG13 -0.02 0.32 0.09 -0.04 1.21 1.56 1s48A1 ILE 562 HG23 -0.05 -0.02 -0.05 -0.04 0.93 0.77 1s48A1 ILE 562 HD13 -0.03 -0.03 -0.10 -0.04 0.88 0.68 1s48A1 CYS 563 H -0.02 0.57 -0.22 -0.55 8.50 8.28 1s48A1 CYS 563 HA 0.01 -0.04 0.38 -0.75 4.58 4.18 1s48A1 CYS 563 HB2 0.01 0.18 0.11 -0.04 2.97 3.22 1s48A1 CYS 563 HB3 0.05 -0.06 -0.10 -0.04 2.97 2.82 1s48A1 LEU 564 H -0.02 0.59 -0.08 -0.55 8.37 8.30 1s48A1 LEU 564 HA -0.03 -0.03 0.26 -0.75 4.35 3.80 1s48A1 LEU 564 HB2 -0.04 0.09 0.14 -0.04 1.64 1.79 1s48A1 LEU 564 HB3 -0.05 -0.06 -0.01 -0.04 1.64 1.47 1s48A1 LEU 564 HG -0.06 0.22 0.05 -0.04 1.64 1.81 1s48A1 LEU 564 HD13 -0.06 -0.04 -0.06 -0.04 0.93 0.74 1s48A1 LEU 564 HD23 -0.09 0.06 0.02 -0.04 0.89 0.83 1s48A1 LEU 565 H -0.03 0.49 -0.44 -0.55 8.37 7.84 1s48A1 LEU 565 HA -0.04 0.01 0.42 -0.75 4.35 3.99 1s48A1 LEU 565 HB2 -0.03 0.15 0.17 -0.04 1.64 1.89 1s48A1 LEU 565 HB3 -0.03 -0.06 -0.01 -0.04 1.64 1.50 1s48A1 LEU 565 HG -0.03 0.19 0.03 -0.04 1.64 1.79 1s48A1 LEU 565 HD13 -0.03 -0.02 -0.04 -0.04 0.93 0.80 1s48A1 LEU 565 HD23 -0.04 -0.03 -0.15 -0.04 0.89 0.63 1s48A1 VAL 566 H -0.01 0.55 -0.01 -0.55 8.24 8.22 1s48A1 VAL 566 HA -0.00 -0.04 0.35 -0.75 4.13 3.68 1s48A1 VAL 566 HB 0.02 0.12 0.14 -0.04 2.12 2.37 1s48A1 VAL 566 HG13 0.03 -0.02 -0.17 -0.04 0.97 0.77 1s48A1 VAL 566 HG23 -0.02 0.09 0.04 -0.04 0.95 1.03 1s48A1 LEU 567 H 0.02 0.69 -0.23 -0.55 8.37 8.30 1s48A1 LEU 567 HA 0.07 0.03 0.44 -0.75 4.35 4.14 1s48A1 LEU 567 HB2 -0.00 0.11 -0.02 -0.04 1.64 1.68 1s48A1 LEU 567 HB3 -0.01 -0.09 0.00 -0.04 1.64 1.50 1s48A1 LEU 567 HG 0.10 0.03 -0.11 -0.04 1.64 1.63 1s48A1 LEU 567 HD13 0.08 -0.03 -0.16 -0.04 0.93 0.77 1s48A1 LEU 567 HD23 0.19 -0.00 -0.00 -0.04 0.89 1.04 1s48A1 SER 568 H -0.01 0.40 -0.53 -0.55 8.46 7.79 1s48A1 SER 568 HA 0.00 -0.04 0.51 -0.75 4.49 4.20 1s48A1 SER 568 HB2 -0.03 0.21 0.13 -0.04 3.95 4.22 1s48A1 SER 568 HB3 -0.04 -0.12 0.05 -0.04 3.93 3.77 1s48A1 GLN 569 H 0.01 0.33 -0.34 -0.55 8.47 7.93 1s48A1 GLN 569 HA 0.01 -0.03 0.50 -0.75 4.36 4.08 1s48A1 GLN 569 HB2 0.03 0.13 0.13 -0.04 2.15 2.40 1s48A1 GLN 569 HB3 0.02 -0.13 0.04 -0.04 2.02 1.91 1s48A1 GLN 569 HG2 -0.01 -0.04 -0.01 -0.04 2.40 2.30 1s48A1 GLN 569 HG3 -0.00 0.24 0.13 -0.04 2.39 2.71 1s48A1 GLN 569 HE21 -0.03 -0.05 -0.02 -0.04 6.97 6.82 1s48A1 GLN 569 HE22 -0.03 0.08 -0.11 -0.04 7.69 7.59 1s48A1 GLN 570 H 0.02 0.06 0.16 -0.55 8.47 8.17 1s48A1 GLN 570 HA 0.04 -0.04 0.38 -0.75 4.36 3.98 1s48A1 GLN 570 HB2 0.04 0.06 -0.25 -0.04 2.15 1.97 1s48A1 GLN 570 HB3 0.04 -0.03 0.14 -0.04 2.02 2.13 1s48A1 GLN 570 HG2 0.03 -0.02 0.01 -0.04 2.40 2.39 1s48A1 GLN 570 HG3 0.03 0.01 0.08 -0.04 2.39 2.46 1s48A1 GLN 570 HE21 0.04 -0.03 -0.01 -0.04 6.97 6.93 1s48A1 GLN 570 HE22 0.03 0.03 0.01 -0.04 7.69 7.71 1s48A1 PRO 571 HA 0.08 0.19 0.35 -0.51 4.44 4.54 1s48A1 PRO 571 HB2 0.07 -0.07 0.04 -0.04 2.28 2.28 1s48A1 PRO 571 HB3 0.08 0.01 0.07 -0.04 2.02 2.14 1s48A1 PRO 571 HG2 0.09 -0.01 0.08 -0.04 2.03 2.14 1s48A1 PRO 571 HG3 0.07 0.21 0.00 -0.04 2.03 2.28 1s48A1 PRO 571 HD2 0.05 -0.02 0.17 -0.04 3.68 3.84 1s48A1 PRO 571 HD3 0.04 0.18 -0.00 -0.04 3.65 3.82 1s48A1 GLU 572 H 0.05 0.05 -0.31 -0.55 8.60 7.85 1s48A1 GLU 572 HA 0.05 0.19 0.71 -0.75 4.29 4.48 1s48A1 GLU 572 HB2 0.04 -0.03 0.08 -0.04 2.09 2.14 1s48A1 GLU 572 HB3 0.03 -0.02 0.22 -0.04 1.99 2.18 1s48A1 GLU 572 HG2 0.04 0.04 -0.02 -0.04 2.34 2.36 1s48A1 GLU 572 HG3 0.05 -0.02 -0.06 -0.04 2.34 2.27 1s48A1 THR 573 H 0.06 0.52 -0.60 -0.55 8.28 7.72 1s48A1 THR 573 HA 0.03 0.03 0.84 -0.75 4.39 4.54 1s48A1 THR 573 HB 0.03 -0.10 0.07 -0.04 4.32 4.28 1s48A1 THR 573 HG23 0.03 -0.02 -0.24 -0.04 1.22 0.96 1s48A1 ASP 574 H 0.01 0.04 0.07 -0.55 8.40 7.97 1s48A1 ASP 574 HA -0.00 0.11 0.42 -0.75 4.63 4.40 1s48A1 ASP 574 HB2 -0.06 -0.05 0.05 -0.04 2.71 2.61 1s48A1 ASP 574 HB3 -0.07 0.10 0.17 -0.04 2.70 2.86 1s48A1 PRO 575 HA -0.07 0.07 0.72 -0.51 4.44 4.65 1s48A1 PRO 575 HB2 -0.24 0.02 0.11 -0.04 2.28 2.14 1s48A1 PRO 575 HB3 -0.39 0.02 0.06 -0.04 2.02 1.67 1s48A1 PRO 575 HG2 -0.38 0.05 0.11 -0.04 2.03 1.77 1s48A1 PRO 575 HG3 -1.74 -0.05 0.17 -0.04 2.03 0.37 1s48A1 PRO 575 HD2 -0.25 0.07 0.29 -0.04 3.68 3.75 1s48A1 PRO 575 HD3 -0.40 0.16 0.22 -0.04 3.65 3.59 1s48A1 SER 576 H -0.02 0.33 0.52 -0.55 8.46 8.74 1s48A1 SER 576 HA -0.14 0.06 0.51 -0.75 4.49 4.18 1s48A1 SER 576 HB2 0.14 -0.10 -0.08 -0.04 3.95 3.87 1s48A1 SER 576 HB3 0.16 -0.06 0.32 -0.04 3.93 4.31 1s48A1 LYS 577 H -0.44 0.12 0.15 -0.55 8.42 7.69 1s48A1 LYS 577 HA -0.30 0.30 0.77 -0.75 4.32 4.33 1s48A1 LYS 577 HB2 -0.40 -0.06 0.05 -0.04 1.87 1.43 1s48A1 LYS 577 HB3 -0.28 0.07 0.12 -0.04 1.79 1.66 1s48A1 LYS 577 HG2 -1.62 0.10 -0.12 -0.04 1.46 -0.22 1s48A1 LYS 577 HG3 -0.55 -0.01 -0.07 -0.04 1.46 0.78 1s48A1 LYS 577 HD2 -0.25 -0.04 -0.01 -0.04 1.69 1.34 1s48A1 LYS 577 HD3 -0.44 0.06 -0.02 -0.04 1.68 1.24 1s48A1 LYS 577 HE2 -0.29 -0.00 -0.02 -0.04 2.99 2.63 1s48A1 LYS 577 HE3 -0.15 -0.04 -0.02 -0.04 2.99 2.75 1s48A1 HIS 578 H -0.07 -0.05 -0.21 -0.55 8.41 7.54 1s48A1 HIS 578 HA 0.08 0.22 0.69 -0.75 4.63 4.86 1s48A1 HIS 578 HB2 0.17 -0.06 -0.02 -0.04 3.26 3.31 1s48A1 HIS 578 HB3 0.05 0.03 0.09 -0.04 3.20 3.32 1s48A1 HIS 578 HD2 -0.02 -0.05 0.02 -0.04 6.97 6.87 1s48A1 HIS 578 HE1 -0.03 0.06 -0.02 -0.04 7.75 7.72 1s48A1 ALA 579 H 0.20 0.11 -0.62 -0.55 8.40 7.55 1s48A1 ALA 579 HA 0.28 0.14 0.59 -0.75 4.34 4.60 1s48A1 ALA 579 HB3 0.13 0.03 -0.16 -0.04 1.41 1.37 1s48A1 THR 580 H 0.17 0.12 0.06 -0.55 8.28 8.09 1s48A1 THR 580 HA 0.11 0.04 0.34 -0.75 4.39 4.12 1s48A1 THR 580 HB -0.01 -0.02 0.12 -0.04 4.32 4.38 1s48A1 THR 580 HG23 -0.39 0.00 -0.03 -0.04 1.22 0.75 1s48A1 TYR 581 H 0.27 0.10 0.04 -0.55 8.29 8.15 1s48A1 TYR 581 HA 0.21 0.29 1.00 -0.75 4.56 5.31 1s48A1 TYR 581 HB2 0.19 -0.06 -0.04 -0.04 3.06 3.10 1s48A1 TYR 581 HB3 0.32 0.07 0.10 -0.04 2.98 3.42 1s48A1 TYR 581 HD2 0.08 0.03 -0.12 -0.04 7.15 7.10 1s48A1 TYR 581 HE2 0.04 0.01 -0.06 -0.04 6.85 6.80 1s48A1 TYR 582 H 0.22 0.76 0.33 -0.55 8.29 9.05 1s48A1 TYR 582 HA 0.19 0.07 0.66 -0.75 4.56 4.71 1s48A1 TYR 582 HB2 -0.12 0.01 0.06 -0.04 3.06 2.97 1s48A1 TYR 582 HB3 0.06 -0.01 -0.23 -0.04 2.98 2.75 1s48A1 TYR 582 HD2 -0.05 0.09 -0.29 -0.04 7.15 6.86 1s48A1 TYR 582 HE2 0.01 0.05 -0.07 -0.04 6.85 6.79 1s48A1 TYR 583 H -0.51 0.16 0.15 -0.55 8.29 7.54 1s48A1 TYR 583 HA -0.25 0.35 1.15 -0.75 4.56 5.05 1s48A1 TYR 583 HB2 -0.41 0.01 -0.14 -0.04 3.06 2.48 1s48A1 TYR 583 HB3 -1.68 -0.02 -0.19 -0.04 2.98 1.05 1s48A1 TYR 583 HD2 -0.65 0.02 -0.36 -0.04 7.15 6.12 1s48A1 TYR 583 HE2 0.00 0.05 -0.05 -0.04 6.85 6.81 1s48A1 LYS 584 H 0.15 0.56 0.31 -0.55 8.42 8.89 1s48A1 LYS 584 HA 0.16 0.14 0.86 -0.75 4.32 4.73 1s48A1 LYS 584 HB2 0.15 0.08 0.05 -0.04 1.87 2.11 1s48A1 LYS 584 HB3 0.23 -0.05 -0.03 -0.04 1.79 1.90 1s48A1 LYS 584 HG2 0.10 -0.04 0.07 -0.04 1.46 1.55 1s48A1 LYS 584 HG3 0.19 0.07 -0.08 -0.04 1.46 1.60 1s48A1 LYS 584 HD2 0.03 0.04 -0.07 -0.04 1.69 1.65 1s48A1 LYS 584 HD3 -0.03 -0.03 -0.04 -0.04 1.68 1.53 1s48A1 LYS 584 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.92 1s48A1 LYS 584 HE3 0.04 -0.03 -0.01 -0.04 2.99 2.95 1s48A1 GLY 585 H 0.18 0.15 0.13 -0.55 8.43 8.34 1s48A1 GLY 585 HA2 0.14 0.01 0.34 -0.51 4.01 3.99 1s48A1 GLY 585 HA3 0.17 0.12 0.64 -0.51 4.01 4.43 1s48A1 ASP 586 H 0.01 0.79 0.39 -0.55 8.40 9.04 1s48A1 ASP 586 HA -0.03 0.23 0.68 -0.75 4.63 4.75 1s48A1 ASP 586 HB2 0.03 -0.00 0.10 -0.04 2.71 2.79 1s48A1 ASP 586 HB3 -0.02 0.39 0.11 -0.04 2.70 3.15 1s48A1 PRO 587 HA -0.70 0.09 0.31 -0.51 4.44 3.62 1s48A1 PRO 587 HB2 -0.21 -0.02 0.07 -0.04 2.28 2.08 1s48A1 PRO 587 HB3 -0.48 0.08 0.02 -0.04 2.02 1.60 1s48A1 PRO 587 HG2 -0.33 0.16 0.09 -0.04 2.03 1.91 1s48A1 PRO 587 HG3 -1.53 0.10 0.07 -0.04 2.03 0.64 1s48A1 PRO 587 HD2 -0.14 0.04 0.22 -0.04 3.68 3.76 1s48A1 PRO 587 HD3 -0.21 0.34 0.32 -0.04 3.65 4.07 1s48A1 ILE 588 H -0.06 0.21 -0.08 -0.55 8.25 7.77 1s48A1 ILE 588 HA 0.06 0.09 0.37 -0.75 4.18 3.95 1s48A1 ILE 588 HB 0.24 -0.02 -0.03 -0.04 1.89 2.05 1s48A1 ILE 588 HG12 -0.10 -0.03 0.07 -0.04 1.49 1.39 1s48A1 ILE 588 HG13 -0.25 0.06 0.01 -0.04 1.21 0.99 1s48A1 ILE 588 HG23 0.12 0.01 -0.02 -0.04 0.93 1.00 1s48A1 ILE 588 HD13 -0.10 0.02 -0.05 -0.04 0.88 0.72 1s48A1 GLY 589 H 0.00 0.05 -0.56 -0.55 8.43 7.38 1s48A1 GLY 589 HA2 -0.02 0.03 0.39 -0.51 4.01 3.90 1s48A1 GLY 589 HA3 -0.07 0.20 0.18 -0.51 4.01 3.81 1s48A1 ALA 590 H -0.05 0.72 -0.13 -0.55 8.40 8.39 1s48A1 ALA 590 HA -0.07 0.10 -0.04 -0.75 4.34 3.57 1s48A1 ALA 590 HB3 0.03 0.03 -0.15 -0.04 1.41 1.28 1s48A1 TYR 591 H 0.22 0.54 -0.17 -0.55 8.29 8.33 1s48A1 TYR 591 HA -0.04 0.03 0.33 -0.75 4.56 4.12 1s48A1 TYR 591 HB2 0.04 0.01 0.03 -0.04 3.06 3.10 1s48A1 TYR 591 HB3 0.01 0.08 0.13 -0.04 2.98 3.15 1s48A1 TYR 591 HD2 -0.06 0.02 -0.20 -0.04 7.15 6.86 1s48A1 TYR 591 HE2 0.04 0.08 -0.33 -0.04 6.85 6.60 1s48A1 LYS 592 H 0.14 0.34 -0.36 -0.55 8.42 7.98 1s48A1 LYS 592 HA -0.02 0.31 0.36 -0.75 4.32 4.22 1s48A1 LYS 592 HB2 0.06 -0.13 0.02 -0.04 1.87 1.78 1s48A1 LYS 592 HB3 -0.02 0.32 0.14 -0.04 1.79 2.18 1s48A1 LYS 592 HG2 -0.04 -0.07 -0.14 -0.04 1.46 1.17 1s48A1 LYS 592 HG3 -0.07 0.04 -0.39 -0.04 1.46 1.00 1s48A1 LYS 592 HD2 -0.08 0.00 -0.51 -0.04 1.69 1.06 1s48A1 LYS 592 HD3 -0.03 -0.17 -0.59 -0.04 1.68 0.86 1s48A1 LYS 592 HE2 -0.08 0.04 -0.21 -0.04 2.99 2.70 1s48A1 LYS 592 HE3 -0.10 0.11 -0.18 -0.04 2.99 2.79 1s48A1 ASP 593 H -0.07 0.28 -0.23 -0.55 8.40 7.83 1s48A1 ASP 593 HA -0.08 -0.02 0.32 -0.75 4.63 4.10 1s48A1 ASP 593 HB2 -0.13 0.15 0.21 -0.04 2.71 2.90 1s48A1 ASP 593 HB3 -0.04 0.13 0.21 -0.04 2.70 2.96 1s48A1 VAL 594 H -0.18 0.31 -0.19 -0.55 8.24 7.64 1s48A1 VAL 594 HA -0.08 0.19 0.98 -0.75 4.13 4.47 1s48A1 VAL 594 HB -0.18 -0.01 -0.02 -0.04 2.12 1.86 1s48A1 VAL 594 HG13 -0.01 -0.04 -0.04 -0.04 0.97 0.83 1s48A1 VAL 594 HG23 -0.46 0.04 0.04 -0.04 0.95 0.53 1s48A1 ILE 595 H -0.44 0.55 0.12 -0.55 8.25 7.93 1s48A1 ILE 595 HA -0.30 0.10 0.53 -0.75 4.18 3.76 1s48A1 ILE 595 HB -0.76 0.12 0.08 -0.04 1.89 1.30 1s48A1 ILE 595 HG12 -1.05 0.02 0.12 -0.04 1.49 0.54 1s48A1 ILE 595 HG13 -1.38 -0.04 0.01 -0.04 1.21 -0.24 1s48A1 ILE 595 HG23 -0.13 -0.04 -0.07 -0.04 0.93 0.64 1s48A1 ILE 595 HD13 -0.70 0.02 -0.02 -0.04 0.88 0.14 1s48A1 GLY 596 H -0.20 0.58 -0.14 -0.55 8.43 8.13 1s48A1 GLY 596 HA2 -0.13 0.03 0.27 -0.51 4.01 3.67 1s48A1 GLY 596 HA3 -0.17 0.12 0.64 -0.51 4.01 4.09 1s48A1 ARG 597 H -0.25 0.17 -0.39 -0.55 8.46 7.44 1s48A1 ARG 597 HA -0.22 0.14 0.77 -0.75 4.34 4.28 1s48A1 ARG 597 HB2 -0.94 0.05 -0.17 -0.04 1.90 0.79 1s48A1 ARG 597 HB3 -0.63 -0.09 0.01 -0.04 1.80 1.05 1s48A1 ARG 597 HG2 -0.55 0.01 -0.10 -0.04 1.67 1.00 1s48A1 ARG 597 HG3 -0.66 0.08 -0.40 -0.04 1.67 0.65 1s48A1 ARG 597 HD2 -2.90 0.06 -0.16 -0.04 3.22 0.17 1s48A1 ARG 597 HD3 -2.30 -0.07 -0.12 -0.04 3.22 0.68 1s48A1 ASN 598 H -0.02 0.10 0.10 -0.55 8.53 8.16 1s48A1 ASN 598 HA 0.17 0.21 0.74 -0.75 4.76 5.12 1s48A1 ASN 598 HB2 0.04 -0.01 0.10 -0.04 2.88 2.97 1s48A1 ASN 598 HB3 0.07 -0.08 0.01 -0.04 2.79 2.74 1s48A1 ASN 598 HD21 -0.02 0.04 -0.05 -0.04 7.03 6.96 1s48A1 ASN 598 HD22 -0.00 -0.02 -0.02 -0.04 7.74 7.66 1s48A1 LEU 599 H -0.00 0.19 0.12 -0.55 8.37 8.13 1s48A1 LEU 599 HA -0.16 0.12 0.28 -0.75 4.35 3.84 1s48A1 LEU 599 HB2 -0.39 -0.04 0.14 -0.04 1.64 1.32 1s48A1 LEU 599 HB3 -0.15 0.07 0.00 -0.04 1.64 1.52 1s48A1 LEU 599 HG -1.08 0.02 -0.03 -0.04 1.64 0.51 1s48A1 LEU 599 HD13 -0.20 -0.00 -0.13 -0.04 0.93 0.55 1s48A1 LEU 599 HD23 -0.19 0.02 -0.04 -0.04 0.89 0.64 1s48A1 SER 600 H 0.05 0.01 -0.12 -0.55 8.46 7.85 1s48A1 SER 600 HA 0.05 0.31 0.41 -0.75 4.49 4.51 1s48A1 SER 600 HB2 0.06 -0.00 -0.06 -0.04 3.95 3.91 1s48A1 SER 600 HB3 0.07 0.06 0.10 -0.04 3.93 4.11 1s48A1 GLU 601 H 0.20 0.33 -0.55 -0.55 8.60 8.02 1s48A1 GLU 601 HA 0.18 0.06 0.50 -0.75 4.29 4.28 1s48A1 GLU 601 HB2 0.29 0.24 0.07 -0.04 2.09 2.65 1s48A1 GLU 601 HB3 0.30 -0.17 0.14 -0.04 1.99 2.22 1s48A1 GLU 601 HG2 0.09 0.01 0.01 -0.04 2.34 2.41 1s48A1 GLU 601 HG3 0.09 -0.05 -0.01 -0.04 2.34 2.33 1s48A1 LEU 602 H 0.25 0.67 -0.28 -0.55 8.37 8.46 1s48A1 LEU 602 HA -0.52 -0.04 0.47 -0.75 4.35 3.50 1s48A1 LEU 602 HB2 0.09 0.05 0.11 -0.04 1.64 1.85 1s48A1 LEU 602 HB3 -0.04 0.01 0.19 -0.04 1.64 1.75 1s48A1 LEU 602 HG -0.11 0.06 -0.15 -0.04 1.64 1.41 1s48A1 LEU 602 HD13 -0.25 -0.02 -0.26 -0.04 0.93 0.35 1s48A1 LEU 602 HD23 -0.72 -0.02 -0.15 -0.04 0.89 -0.04 1s48A1 LYS 603 H -0.13 0.30 0.48 -0.55 8.42 8.51 1s48A1 LYS 603 HA -0.01 0.12 0.72 -0.75 4.32 4.40 1s48A1 LYS 603 HB2 0.05 -0.07 -0.09 -0.04 1.87 1.72 1s48A1 LYS 603 HB3 -0.01 0.11 -0.21 -0.04 1.79 1.63 1s48A1 LYS 603 HG2 0.00 -0.04 -0.11 -0.04 1.46 1.26 1s48A1 LYS 603 HG3 0.02 -0.02 0.03 -0.04 1.46 1.45 1s48A1 LYS 603 HD2 0.04 -0.00 -0.01 -0.04 1.69 1.68 1s48A1 LYS 603 HD3 0.02 0.01 -0.12 -0.04 1.68 1.55 1s48A1 LYS 603 HE2 0.01 -0.04 -0.03 -0.04 2.99 2.89 1s48A1 LYS 603 HE3 0.02 -0.01 0.00 -0.04 2.99 2.96 1s48A1 ARG 604 H -0.20 0.47 0.27 -0.55 8.46 8.45 1s48A1 ARG 604 HA -0.03 0.11 0.52 -0.75 4.34 4.18 1s48A1 ARG 604 HB2 -0.03 0.01 -0.38 -0.04 1.90 1.46 1s48A1 ARG 604 HB3 -0.03 -0.09 -0.14 -0.04 1.80 1.50 1s48A1 ARG 604 HG2 0.03 -0.09 0.17 -0.04 1.67 1.75 1s48A1 ARG 604 HG3 0.02 0.11 0.11 -0.04 1.67 1.87 1s48A1 ARG 604 HD2 0.02 0.00 -0.05 -0.04 3.22 3.15 1s48A1 ARG 604 HD3 0.04 -0.06 -0.08 -0.04 3.22 3.08 1s48A1 THR 605 H 0.02 0.22 0.16 -0.55 8.28 8.14 1s48A1 THR 605 HA -0.03 0.30 1.07 -0.75 4.39 4.97 1s48A1 THR 605 HB 0.08 -0.09 0.11 -0.04 4.32 4.37 1s48A1 THR 605 HG23 0.21 0.05 0.04 -0.04 1.22 1.47 1s48A1 GLY 606 H -0.03 0.80 0.22 -0.55 8.43 8.87 1s48A1 GLY 606 HA2 0.03 -0.01 0.39 -0.51 4.01 3.91 1s48A1 GLY 606 HA3 -0.01 0.01 0.39 -0.51 4.01 3.90 1s48A1 PHE 607 H 0.19 0.12 0.25 -0.55 8.34 8.34 1s48A1 PHE 607 HA 0.03 0.17 0.49 -0.75 4.62 4.56 1s48A1 PHE 607 HB2 0.01 0.08 0.20 -0.04 3.15 3.40 1s48A1 PHE 607 HB3 0.01 -0.10 0.21 -0.04 3.06 3.14 1s48A1 PHE 607 HD2 0.02 0.00 -0.05 -0.04 7.28 7.21 1s48A1 PHE 607 HE2 0.02 0.02 -0.03 -0.04 7.38 7.35 1s48A1 PHE 607 HZ 0.03 0.02 -0.02 -0.04 7.32 7.30 1s48A1 GLU 608 H 0.21 0.13 0.02 -0.55 8.60 8.41 1s48A1 GLU 608 HA -0.01 0.10 0.41 -0.75 4.29 4.03 1s48A1 GLU 608 HB2 0.10 -0.01 0.07 -0.04 2.09 2.20 1s48A1 GLU 608 HB3 0.05 0.06 0.06 -0.04 1.99 2.13 1s48A1 GLU 608 HG2 0.40 -0.05 0.01 -0.04 2.34 2.66 1s48A1 GLU 608 HG3 0.14 0.04 0.03 -0.04 2.34 2.51 1s48A1 LYS 609 H -0.03 0.12 -0.64 -0.55 8.42 7.31 1s48A1 LYS 609 HA -0.07 0.15 0.66 -0.75 4.32 4.30 1s48A1 LYS 609 HB2 -0.07 -0.03 0.07 -0.04 1.87 1.79 1s48A1 LYS 609 HB3 -0.08 0.03 0.15 -0.04 1.79 1.85 1s48A1 LYS 609 HG2 -0.22 0.06 0.09 -0.04 1.46 1.35 1s48A1 LYS 609 HG3 -0.21 -0.02 -0.21 -0.04 1.46 0.98 1s48A1 LYS 609 HD2 -0.13 -0.09 0.04 -0.04 1.69 1.47 1s48A1 LYS 609 HD3 -0.14 -0.03 0.00 -0.04 1.68 1.46 1s48A1 LYS 609 HE2 -0.29 0.27 -0.19 -0.04 2.99 2.74 1s48A1 LYS 609 HE3 -0.25 -0.10 -0.17 -0.04 2.99 2.44 1s48A1 LEU 610 H -0.04 0.54 0.06 -0.55 8.37 8.38 1s48A1 LEU 610 HA 0.14 0.02 0.33 -0.75 4.35 4.09 1s48A1 LEU 610 HB2 0.05 0.17 0.13 -0.04 1.64 1.95 1s48A1 LEU 610 HB3 -0.10 0.03 0.10 -0.04 1.64 1.62 1s48A1 LEU 610 HG 0.24 0.15 0.08 -0.04 1.64 2.07 1s48A1 LEU 610 HD13 0.02 -0.02 -0.01 -0.04 0.93 0.87 1s48A1 LEU 610 HD23 0.20 -0.04 0.00 -0.04 0.89 1.01 1s48A1 ALA 611 H -0.23 0.67 -0.15 -0.55 8.40 8.14 1s48A1 ALA 611 HA -0.15 -0.00 0.30 -0.75 4.34 3.73 1s48A1 ALA 611 HB3 -0.27 0.01 0.01 -0.04 1.41 1.11 1s48A1 ASN 612 H -0.06 0.32 -0.34 -0.55 8.53 7.90 1s48A1 ASN 612 HA -0.03 -0.00 0.49 -0.75 4.76 4.47 1s48A1 ASN 612 HB2 -0.04 0.06 0.16 -0.04 2.88 3.03 1s48A1 ASN 612 HB3 -0.06 0.13 0.18 -0.04 2.79 3.00 1s48A1 ASN 612 HD21 -0.03 -0.00 0.00 -0.04 7.03 6.96 1s48A1 ASN 612 HD22 -0.02 0.00 0.04 -0.04 7.74 7.72 1s48A1 LEU 613 H -0.03 0.62 -0.06 -0.55 8.37 8.35 1s48A1 LEU 613 HA -0.03 -0.04 0.37 -0.75 4.35 3.90 1s48A1 LEU 613 HB2 0.14 0.13 0.08 -0.04 1.64 1.94 1s48A1 LEU 613 HB3 0.14 -0.01 0.13 -0.04 1.64 1.86 1s48A1 LEU 613 HG -0.08 0.16 -0.04 -0.04 1.64 1.64 1s48A1 LEU 613 HD13 -0.23 0.00 -0.11 -0.04 0.93 0.55 1s48A1 LEU 613 HD23 -0.08 -0.02 -0.27 -0.04 0.89 0.48 1s48A1 ASN 614 H -0.04 0.41 -0.81 -0.55 8.53 7.54 1s48A1 ASN 614 HA -0.23 0.01 0.98 -0.75 4.76 4.76 1s48A1 ASN 614 HB2 -0.00 0.20 0.05 -0.04 2.88 3.08 1s48A1 ASN 614 HB3 -0.11 -0.09 0.08 -0.04 2.79 2.63 1s48A1 ASN 614 HD21 0.06 -0.07 -0.07 -0.04 7.03 6.91 1s48A1 ASN 614 HD22 0.05 0.02 -0.15 -0.04 7.74 7.61 1s48A1 LEU 615 H -0.05 0.64 0.10 -0.55 8.37 8.51 1s48A1 LEU 615 HA 0.01 0.05 0.47 -0.75 4.35 4.12 1s48A1 LEU 615 HB2 -0.03 0.06 0.28 -0.04 1.64 1.91 1s48A1 LEU 615 HB3 -0.01 -0.04 0.07 -0.04 1.64 1.63 1s48A1 LEU 615 HG -0.02 0.11 0.27 -0.04 1.64 1.96 1s48A1 LEU 615 HD13 -0.01 -0.01 0.06 -0.04 0.93 0.94 1s48A1 LEU 615 HD23 0.02 -0.02 0.02 -0.04 0.89 0.88 1s48A1 SER 616 H -0.08 0.20 -0.08 -0.55 8.46 7.96 1s48A1 SER 616 HA -0.03 0.08 0.37 -0.75 4.49 4.15 1s48A1 SER 616 HB2 -0.04 0.10 0.04 -0.04 3.95 4.01 1s48A1 SER 616 HB3 -0.06 0.04 0.09 -0.04 3.93 3.96 1s48A1 LEU 617 H -0.28 0.20 -0.50 -0.55 8.37 7.23 1s48A1 LEU 617 HA -0.32 0.04 0.31 -0.75 4.35 3.62 1s48A1 LEU 617 HB2 -1.00 0.36 0.11 -0.04 1.64 1.07 1s48A1 LEU 617 HB3 -2.03 -0.04 -0.03 -0.04 1.64 -0.51 1s48A1 LEU 617 HG -0.54 -0.15 0.05 -0.04 1.64 0.95 1s48A1 LEU 617 HD13 -1.42 0.00 -0.01 -0.04 0.93 -0.54 1s48A1 LEU 617 HD23 -0.41 0.02 -0.10 -0.04 0.89 0.36 1s48A1 SER 618 H -0.05 0.52 -0.29 -0.55 8.46 8.09 1s48A1 SER 618 HA 0.23 0.15 0.87 -0.75 4.49 4.98 1s48A1 SER 618 HB2 0.12 0.08 0.16 -0.04 3.95 4.27 1s48A1 SER 618 HB3 0.18 -0.01 0.05 -0.04 3.93 4.11 1s48A1 THR 619 H 0.02 0.24 0.12 -0.55 8.28 8.12 1s48A1 THR 619 HA 0.04 0.02 0.39 -0.75 4.39 4.09 1s48A1 THR 619 HB 0.02 0.02 0.11 -0.04 4.32 4.43 1s48A1 THR 619 HG23 0.03 0.02 0.02 -0.04 1.22 1.25 1s48A1 LEU 620 H 0.02 0.48 -0.24 -0.55 8.37 8.08 1s48A1 LEU 620 HA 0.06 0.22 0.64 -0.75 4.35 4.52 1s48A1 LEU 620 HB2 0.05 -0.09 -0.06 -0.04 1.64 1.50 1s48A1 LEU 620 HB3 0.17 0.14 0.08 -0.04 1.64 1.98 1s48A1 LEU 620 HG 0.04 -0.08 -0.01 -0.04 1.64 1.55 1s48A1 LEU 620 HD13 0.07 -0.03 -0.05 -0.04 0.93 0.88 1s48A1 LEU 620 HD23 0.17 0.03 -0.24 -0.04 0.89 0.81 1s48A1 GLY 621 H 0.06 0.38 -0.62 -0.55 8.43 7.71 1s48A1 GLY 621 HA2 0.12 0.01 0.40 -0.51 4.01 4.03 1s48A1 GLY 621 HA3 0.07 0.01 0.37 -0.51 4.01 3.94 1s48A1 VAL 622 H 0.03 0.35 -0.03 -0.55 8.24 8.04 1s48A1 VAL 622 HA 0.07 0.18 0.58 -0.75 4.13 4.21 1s48A1 VAL 622 HB -0.14 -0.11 0.06 -0.04 2.12 1.89 1s48A1 VAL 622 HG13 -0.01 -0.01 -0.13 -0.04 0.97 0.77 1s48A1 VAL 622 HG23 0.01 0.00 -0.22 -0.04 0.95 0.70 1s48A1 TRP 623 H 0.34 0.32 0.09 -0.55 7.97 8.17 1s48A1 TRP 623 HA -0.00 0.32 0.77 -0.75 4.62 4.95 1s48A1 TRP 623 HB2 -0.01 -0.16 0.04 -0.04 3.23 3.07 1s48A1 TRP 623 HB3 -0.01 0.02 -0.19 -0.04 3.23 3.01 1s48A1 TRP 623 HD1 -0.01 0.08 -0.09 -0.04 7.22 7.16 1s48A1 TRP 623 HE1 -0.01 -0.01 -0.21 -0.04 10.20 9.92 1s48A1 TRP 623 HE3 -0.02 0.00 -0.07 -0.04 7.59 7.46 1s48A1 TRP 623 HZ2 -0.02 0.04 -0.06 -0.04 7.44 7.36 1s48A1 TRP 623 HZ3 -0.03 -0.04 -0.04 -0.04 7.13 6.98 1s48A1 TRP 623 HH2 -0.03 0.00 -0.03 -0.04 7.19 7.09 1s48A1 THR 624 H 0.05 -0.02 0.13 -0.55 8.28 7.90 1s48A1 THR 624 HA -0.05 0.33 0.90 -0.75 4.39 4.82 1s48A1 THR 624 HB -0.08 0.02 0.16 -0.04 4.32 4.38 1s48A1 THR 624 HG23 0.03 0.13 0.03 -0.04 1.22 1.37 1s48A1 LYS 625 H -0.25 0.26 0.15 -0.55 8.42 8.02 1s48A1 LYS 625 HA -0.50 0.11 0.36 -0.75 4.32 3.54 1s48A1 LYS 625 HB2 -0.27 0.03 0.19 -0.04 1.87 1.77 1s48A1 LYS 625 HB3 -0.24 0.05 0.15 -0.04 1.79 1.71 1s48A1 LYS 625 HG2 -0.46 -0.00 0.02 -0.04 1.46 0.98 1s48A1 LYS 625 HG3 -0.83 0.00 -0.19 -0.04 1.46 0.41 1s48A1 LYS 625 HD2 -0.21 -0.00 0.05 -0.04 1.69 1.48 1s48A1 LYS 625 HD3 -0.18 0.03 0.04 -0.04 1.68 1.52 1s48A1 LYS 625 HE2 -0.23 0.01 -0.00 -0.04 2.99 2.73 1s48A1 LYS 625 HE3 -0.29 -0.01 -0.01 -0.04 2.99 2.64 1s48A1 HIS 626 H -0.20 -0.05 -0.95 -0.55 8.41 6.67 1s48A1 HIS 626 HA -0.15 0.22 0.91 -0.75 4.63 4.85 1s48A1 HIS 626 HB2 -0.09 0.00 -0.04 -0.04 3.26 3.10 1s48A1 HIS 626 HB3 -0.08 0.02 0.04 -0.04 3.20 3.14 1s48A1 HIS 626 HD2 -0.09 0.03 0.08 -0.04 6.97 6.95 1s48A1 HIS 626 HE1 -0.04 0.02 -0.03 -0.04 7.75 7.65 1s48A1 THR 627 H -0.18 0.33 0.10 -0.55 8.28 7.97 1s48A1 THR 627 HA -0.01 0.01 0.45 -0.75 4.39 4.09 1s48A1 THR 627 HB -0.15 0.05 0.16 -0.04 4.32 4.34 1s48A1 THR 627 HG23 0.18 0.04 -0.14 -0.04 1.22 1.26 1s48A1 SER 628 H -0.29 0.16 -0.14 -0.55 8.46 7.65 1s48A1 SER 628 HA 0.00 0.06 0.29 -0.75 4.49 4.09 1s48A1 SER 628 HB2 -0.22 -0.01 0.01 -0.04 3.95 3.69 1s48A1 SER 628 HB3 -0.06 0.07 -0.11 -0.04 3.93 3.78 1s48A1 LYS 629 H -0.07 0.07 -0.33 -0.55 8.42 7.54 1s48A1 LYS 629 HA -0.03 0.03 0.36 -0.75 4.32 3.93 1s48A1 LYS 629 HB2 -0.01 -0.03 0.12 -0.04 1.87 1.91 1s48A1 LYS 629 HB3 -0.03 0.10 0.16 -0.04 1.79 1.98 1s48A1 LYS 629 HG2 -0.05 -0.01 -0.08 -0.04 1.46 1.29 1s48A1 LYS 629 HG3 -0.03 -0.01 0.03 -0.04 1.46 1.41 1s48A1 LYS 629 HD2 -0.05 -0.00 0.04 -0.04 1.69 1.64 1s48A1 LYS 629 HD3 -0.12 0.01 -0.02 -0.04 1.68 1.51 1s48A1 LYS 629 HE2 -0.03 -0.01 0.01 -0.04 2.99 2.92 1s48A1 LYS 629 HE3 -0.07 0.00 -0.00 -0.04 2.99 2.87 1s48A1 ARG 630 H -0.03 0.67 0.02 -0.55 8.46 8.57 1s48A1 ARG 630 HA -0.04 -0.01 0.36 -0.75 4.34 3.89 1s48A1 ARG 630 HB2 -0.01 0.03 0.19 -0.04 1.90 2.06 1s48A1 ARG 630 HB3 -0.03 0.05 -0.04 -0.04 1.80 1.75 1s48A1 ARG 630 HG2 -0.06 -0.05 0.04 -0.04 1.67 1.56 1s48A1 ARG 630 HG3 -0.01 0.21 -0.05 -0.04 1.67 1.77 1s48A1 ARG 630 HD2 0.00 -0.21 -0.01 -0.04 3.22 2.96 1s48A1 ARG 630 HD3 -0.02 0.20 -0.02 -0.04 3.22 3.34 1s48A1 ILE 631 H -0.01 0.67 -0.03 -0.55 8.25 8.33 1s48A1 ILE 631 HA -0.02 0.06 0.44 -0.75 4.18 3.91 1s48A1 ILE 631 HB 0.01 0.05 0.08 -0.04 1.89 1.98 1s48A1 ILE 631 HG12 0.01 0.02 0.05 -0.04 1.49 1.53 1s48A1 ILE 631 HG13 0.03 -0.06 -0.05 -0.04 1.21 1.09 1s48A1 ILE 631 HG23 -0.01 0.01 -0.13 -0.04 0.93 0.75 1s48A1 ILE 631 HD13 -0.00 0.02 0.01 -0.04 0.88 0.87 1s48A1 ILE 632 H -0.02 0.52 -0.23 -0.55 8.25 7.97 1s48A1 ILE 632 HA -0.01 -0.01 0.40 -0.75 4.18 3.80 1s48A1 ILE 632 HB -0.02 0.22 0.22 -0.04 1.89 2.27 1s48A1 ILE 632 HG12 -0.01 -0.08 -0.02 -0.04 1.49 1.35 1s48A1 ILE 632 HG13 -0.01 0.23 0.07 -0.04 1.21 1.46 1s48A1 ILE 632 HG23 -0.01 -0.03 -0.12 -0.04 0.93 0.73 1s48A1 ILE 632 HD13 -0.01 -0.04 -0.09 -0.04 0.88 0.70 1s48A1 GLN 633 H -0.03 0.49 -0.09 -0.55 8.47 8.29 1s48A1 GLN 633 HA -0.03 0.00 0.45 -0.75 4.36 4.03 1s48A1 GLN 633 HB2 -0.04 0.15 0.12 -0.04 2.15 2.34 1s48A1 GLN 633 HB3 -0.04 -0.05 0.01 -0.04 2.02 1.90 1s48A1 GLN 633 HG2 -0.04 -0.04 -0.01 -0.04 2.40 2.28 1s48A1 GLN 633 HG3 -0.04 0.23 -0.04 -0.04 2.39 2.50 1s48A1 GLN 633 HE21 -0.07 -0.02 -0.03 -0.04 6.97 6.80 1s48A1 GLN 633 HE22 -0.05 -0.00 -0.03 -0.04 7.69 7.57 1s48A1 ASP 634 H -0.03 0.59 -0.12 -0.55 8.40 8.29 1s48A1 ASP 634 HA -0.04 -0.02 0.37 -0.75 4.63 4.19 1s48A1 ASP 634 HB2 -0.03 0.14 0.17 -0.04 2.71 2.95 1s48A1 ASP 634 HB3 -0.04 -0.05 0.03 -0.04 2.70 2.61 1s48A1 CYS 635 H -0.03 0.39 -0.40 -0.55 8.50 7.91 1s48A1 CYS 635 HA -0.04 0.03 0.45 -0.75 4.58 4.26 1s48A1 CYS 635 HB2 -0.02 0.14 0.18 -0.04 2.97 3.23 1s48A1 CYS 635 HB3 -0.01 -0.03 -0.04 -0.04 2.97 2.84 1s48A1 VAL 636 H -0.02 0.55 0.02 -0.55 8.24 8.24 1s48A1 VAL 636 HA 0.01 0.02 0.27 -0.75 4.13 3.68 1s48A1 VAL 636 HB -0.02 0.03 0.19 -0.04 2.12 2.28 1s48A1 VAL 636 HG13 -0.00 -0.00 -0.23 -0.04 0.97 0.70 1s48A1 VAL 636 HG23 -0.00 0.03 0.02 -0.04 0.95 0.96 1s48A1 ALA 637 H -0.04 0.59 -0.14 -0.55 8.40 8.27 1s48A1 ALA 637 HA -0.04 -0.06 0.31 -0.75 4.34 3.79 1s48A1 ALA 637 HB3 -0.06 0.03 0.06 -0.04 1.41 1.40 1s48A1 ILE 638 H -0.10 0.34 -0.35 -0.55 8.25 7.60 1s48A1 ILE 638 HA -0.27 -0.03 0.39 -0.75 4.18 3.53 1s48A1 ILE 638 HB -0.13 0.11 0.11 -0.04 1.89 1.94 1s48A1 ILE 638 HG12 -0.15 -0.09 0.03 -0.04 1.49 1.24 1s48A1 ILE 638 HG13 -0.10 0.23 0.14 -0.04 1.21 1.43 1s48A1 ILE 638 HG23 -0.32 -0.04 -0.10 -0.04 0.93 0.43 1s48A1 ILE 638 HD13 -0.09 -0.03 0.01 -0.04 0.88 0.73 1s48A1 GLY 639 H -0.07 0.53 -0.03 -0.55 8.43 8.32 1s48A1 GLY 639 HA2 -0.11 0.04 0.55 -0.51 4.01 3.98 1s48A1 GLY 639 HA3 0.16 -0.09 0.24 -0.51 4.01 3.81 1s48A1 LYS 640 H -0.02 0.34 -0.39 -0.55 8.42 7.80 1s48A1 LYS 640 HA 0.18 0.04 0.42 -0.75 4.32 4.21 1s48A1 LYS 640 HB2 0.03 -0.10 0.16 -0.04 1.87 1.92 1s48A1 LYS 640 HB3 0.08 -0.09 -0.05 -0.04 1.79 1.69 1s48A1 LYS 640 HG2 0.03 -0.05 -0.10 -0.04 1.46 1.30 1s48A1 LYS 640 HG3 -0.00 0.28 -0.20 -0.04 1.46 1.49 1s48A1 LYS 640 HD2 0.01 -0.06 -0.03 -0.04 1.69 1.58 1s48A1 LYS 640 HD3 -0.01 -0.08 -0.06 -0.04 1.68 1.49 1s48A1 LYS 640 HE2 -0.01 -0.09 0.02 -0.04 2.99 2.86 1s48A1 LYS 640 HE3 -0.03 0.26 0.11 -0.04 2.99 3.28 1s48A1 GLU 641 H 0.08 0.11 0.01 -0.55 8.60 8.25 1s48A1 GLU 641 HA 0.20 -0.05 0.41 -0.75 4.29 4.10 1s48A1 GLU 641 HB2 0.19 0.05 -0.02 -0.04 2.09 2.27 1s48A1 GLU 641 HB3 0.09 -0.07 0.11 -0.04 1.99 2.08 1s48A1 GLU 641 HG2 -0.04 -0.00 0.08 -0.04 2.34 2.34 1s48A1 GLU 641 HG3 -0.03 0.07 0.04 -0.04 2.34 2.38 1s48A1 GLU 642 H 0.15 -0.00 0.17 -0.55 8.60 8.37 1s48A1 GLU 642 HA -0.40 0.07 0.43 -0.75 4.29 3.64 1s48A1 GLU 642 HB2 0.05 -0.07 0.18 -0.04 2.09 2.21 1s48A1 GLU 642 HB3 -0.04 -0.03 -0.04 -0.04 1.99 1.85 1s48A1 GLU 642 HG2 0.10 0.05 0.11 -0.04 2.34 2.55 1s48A1 GLU 642 HG3 0.02 -0.06 0.05 -0.04 2.34 2.31 1s48A1 GLY 643 H -0.54 0.25 0.26 -0.55 8.43 7.86 1s48A1 GLY 643 HA2 -0.55 -0.07 0.34 -0.51 4.01 3.21 1s48A1 GLY 643 HA3 -1.22 0.17 0.51 -0.51 4.01 2.97 1s48A1 ASN 644 H -0.92 0.15 0.09 -0.55 8.53 7.31 1s48A1 ASN 644 HA -0.35 0.23 0.83 -0.75 4.76 4.71 1s48A1 ASN 644 HB2 -0.30 -0.02 0.08 -0.04 2.88 2.60 1s48A1 ASN 644 HB3 -0.24 0.00 0.23 -0.04 2.79 2.74 1s48A1 ASN 644 HD21 -0.57 0.46 0.02 -0.04 7.03 6.90 1s48A1 ASN 644 HD22 -0.20 -0.04 0.03 -0.04 7.74 7.49 1s48A1 TRP 645 H -0.22 0.39 0.02 -0.55 7.97 7.62 1s48A1 TRP 645 HA 0.02 0.16 0.86 -0.75 4.62 4.91 1s48A1 TRP 645 HB2 0.02 -0.02 0.06 -0.04 3.23 3.24 1s48A1 TRP 645 HB3 -0.02 0.01 -0.08 -0.04 3.23 3.09 1s48A1 TRP 645 HD1 0.03 0.17 -0.05 -0.04 7.22 7.33 1s48A1 TRP 645 HE1 -0.06 1.11 -0.21 -0.04 10.20 10.99 1s48A1 TRP 645 HE3 0.01 -0.02 -0.09 -0.04 7.59 7.44 1s48A1 TRP 645 HZ2 -0.03 0.15 -0.17 -0.04 7.44 7.36 1s48A1 TRP 645 HZ3 0.01 -0.04 -0.03 -0.04 7.13 7.03 1s48A1 TRP 645 HH2 -0.01 -0.06 -0.01 -0.04 7.19 7.07 1s48A1 LEU 646 H -0.01 0.27 0.12 -0.55 8.37 8.20 1s48A1 LEU 646 HA -1.50 0.01 0.24 -0.75 4.35 2.34 1s48A1 LEU 646 HB2 -0.62 -0.07 0.08 -0.04 1.64 0.99 1s48A1 LEU 646 HB3 -0.18 0.07 0.13 -0.04 1.64 1.62 1s48A1 LEU 646 HG -0.24 -0.09 0.04 -0.04 1.64 1.31 1s48A1 LEU 646 HD13 -0.10 0.00 -0.02 -0.04 0.93 0.77 1s48A1 LEU 646 HD23 -0.08 0.00 -0.31 -0.04 0.89 0.46 1s48A1 VAL 647 H 0.04 0.10 -0.90 -0.55 8.24 6.93 1s48A1 VAL 647 HA -0.06 0.15 0.71 -0.75 4.13 4.18 1s48A1 VAL 647 HB -0.02 -0.03 0.01 -0.04 2.12 2.04 1s48A1 VAL 647 HG13 -0.03 0.02 -0.19 -0.04 0.97 0.74 1s48A1 VAL 647 HG23 0.06 0.03 -0.28 -0.04 0.95 0.72 1s48A1 LYS 648 H 0.07 0.58 -0.00 -0.55 8.42 8.51 1s48A1 LYS 648 HA 0.09 0.10 0.48 -0.75 4.32 4.24 1s48A1 LYS 648 HB2 0.21 -0.15 -0.46 -0.04 1.87 1.42 1s48A1 LYS 648 HB3 0.16 0.24 -0.05 -0.04 1.79 2.10 1s48A1 LYS 648 HG2 0.26 -0.21 0.03 -0.04 1.46 1.49 1s48A1 LYS 648 HG3 0.26 -0.06 0.01 -0.04 1.46 1.62 1s48A1 LYS 648 HD2 0.52 0.07 0.05 -0.04 1.69 2.29 1s48A1 LYS 648 HD3 0.31 -0.05 -0.12 -0.04 1.68 1.79 1s48A1 LYS 648 HE2 0.23 -0.18 -0.08 -0.04 2.99 2.91 1s48A1 LYS 648 HE3 0.27 0.23 -0.03 -0.04 2.99 3.42 1s48A1 PRO 649 HA 0.09 0.04 0.44 -0.51 4.44 4.50 1s48A1 PRO 649 HB2 -0.07 0.09 -0.15 -0.04 2.28 2.10 1s48A1 PRO 649 HB3 0.03 -0.14 0.03 -0.04 2.02 1.89 1s48A1 PRO 649 HG2 -0.24 0.10 -0.05 -0.04 2.03 1.79 1s48A1 PRO 649 HG3 0.15 -0.03 -0.14 -0.04 2.03 1.97 1s48A1 PRO 649 HD2 -0.10 0.30 -0.58 -0.04 3.68 3.26 1s48A1 PRO 649 HD3 -0.12 -0.03 -0.43 -0.04 3.65 3.03 1s48A1 ASP 650 H 0.00 0.29 -0.66 -0.55 8.40 7.48 1s48A1 ASP 650 HA -0.02 0.14 0.54 -0.75 4.63 4.54 1s48A1 ASP 650 HB2 -0.03 0.07 -0.01 -0.04 2.71 2.70 1s48A1 ASP 650 HB3 -0.00 0.13 0.12 -0.04 2.70 2.91 1s48A1 ARG 651 H 0.01 0.31 0.09 -0.55 8.46 8.31 1s48A1 ARG 651 HA 0.03 0.10 0.33 -0.75 4.34 4.04 1s48A1 ARG 651 HB2 0.01 0.02 0.18 -0.04 1.90 2.07 1s48A1 ARG 651 HB3 0.02 -0.03 0.00 -0.04 1.80 1.74 1s48A1 ARG 651 HG2 0.04 -0.08 0.06 -0.04 1.67 1.64 1s48A1 ARG 651 HG3 0.04 0.11 0.11 -0.04 1.67 1.89 1s48A1 ARG 651 HD2 0.03 0.32 -0.18 -0.04 3.22 3.35 1s48A1 ARG 651 HD3 0.02 -0.09 0.03 -0.04 3.22 3.14 1s48A1 LEU 652 H 0.01 0.13 -0.11 -0.55 8.37 7.85 1s48A1 LEU 652 HA 0.01 0.06 0.31 -0.75 4.35 3.97 1s48A1 LEU 652 HB2 0.01 0.02 0.07 -0.04 1.64 1.70 1s48A1 LEU 652 HB3 0.00 -0.03 0.00 -0.04 1.64 1.58 1s48A1 LEU 652 HG 0.00 0.04 -0.31 -0.04 1.64 1.33 1s48A1 LEU 652 HD13 0.01 0.00 0.00 -0.04 0.93 0.90 1s48A1 LEU 652 HD23 0.00 -0.00 -0.07 -0.04 0.89 0.78 1s48A1 ILE 653 H 0.01 0.09 -0.32 -0.55 8.25 7.48 1s48A1 ILE 653 HA 0.01 0.02 0.42 -0.75 4.18 3.88 1s48A1 ILE 653 HB 0.02 0.11 0.12 -0.04 1.89 2.09 1s48A1 ILE 653 HG12 -0.00 0.05 0.01 -0.04 1.49 1.51 1s48A1 ILE 653 HG13 0.00 0.01 0.02 -0.04 1.21 1.19 1s48A1 ILE 653 HG23 0.04 0.01 -0.30 -0.04 0.93 0.64 1s48A1 ILE 653 HD13 -0.00 -0.04 -0.07 -0.04 0.88 0.73 1s48A1 SER 654 H 0.03 0.56 -0.15 -0.55 8.46 8.36 1s48A1 SER 654 HA 0.07 0.09 0.46 -0.75 4.49 4.36 1s48A1 SER 654 HB2 0.06 0.23 0.16 -0.04 3.95 4.37 1s48A1 SER 654 HB3 0.04 0.05 0.21 -0.04 3.93 4.18 1s48A1 SER 655 H 0.02 0.61 -0.01 -0.55 8.46 8.54 1s48A1 SER 655 HA 0.00 -0.00 0.36 -0.75 4.49 4.09 1s48A1 SER 655 HB2 0.00 -0.07 0.06 -0.04 3.95 3.91 1s48A1 SER 655 HB3 0.01 0.01 0.07 -0.04 3.93 3.99 1s48A1 LYS 656 H 0.01 0.36 -0.50 -0.55 8.42 7.73 1s48A1 LYS 656 HA -0.01 0.05 0.63 -0.75 4.32 4.23 1s48A1 LYS 656 HB2 0.01 0.13 0.14 -0.04 1.87 2.10 1s48A1 LYS 656 HB3 -0.00 -0.08 0.04 -0.04 1.79 1.71 1s48A1 LYS 656 HG2 -0.00 -0.07 -0.01 -0.04 1.46 1.34 1s48A1 LYS 656 HG3 0.00 0.11 0.00 -0.04 1.46 1.53 1s48A1 LYS 656 HD2 -0.00 -0.01 -0.11 -0.04 1.69 1.52 1s48A1 LYS 656 HD3 -0.00 -0.02 -0.04 -0.04 1.68 1.58 1s48A1 LYS 656 HE2 -0.00 -0.02 -0.04 -0.04 2.99 2.89 1s48A1 LYS 656 HE3 -0.01 -0.06 -0.05 -0.04 2.99 2.83 1s48A1 THR 657 H 0.01 0.42 0.01 -0.55 8.28 8.17 1s48A1 THR 657 HA -0.01 0.10 0.82 -0.75 4.39 4.54 1s48A1 THR 657 HB 0.16 0.16 0.06 -0.04 4.32 4.66 1s48A1 THR 657 HG23 0.07 -0.02 -0.18 -0.04 1.22 1.05 1s48A1 GLY 658 H -0.04 0.47 -0.06 -0.55 8.43 8.25 1s48A1 GLY 658 HA2 -0.07 -0.03 0.29 -0.51 4.01 3.69 1s48A1 GLY 658 HA3 -0.18 0.01 0.43 -0.51 4.01 3.75 1s48A1 HIS 659 H 0.00 0.13 -0.28 -0.55 8.41 7.72 1s48A1 HIS 659 HA 0.02 0.09 1.00 -0.75 4.63 5.00 1s48A1 HIS 659 HB2 0.12 0.05 0.06 -0.04 3.26 3.46 1s48A1 HIS 659 HB3 0.03 0.02 0.13 -0.04 3.20 3.34 1s48A1 HIS 659 HD2 0.19 0.31 0.11 -0.04 6.97 7.53 1s48A1 HIS 659 HE1 0.04 -0.16 0.02 -0.04 7.75 7.61 1s48A1 LEU 660 H 0.10 0.08 0.14 -0.55 8.37 8.14 1s48A1 LEU 660 HA 0.09 0.25 0.74 -0.75 4.35 4.67 1s48A1 LEU 660 HB2 0.01 -0.04 -0.04 -0.04 1.64 1.53 1s48A1 LEU 660 HB3 0.02 -0.05 0.01 -0.04 1.64 1.58 1s48A1 LEU 660 HG 0.03 0.02 -0.12 -0.04 1.64 1.54 1s48A1 LEU 660 HD13 0.01 -0.01 -0.06 -0.04 0.93 0.82 1s48A1 LEU 660 HD23 0.04 0.03 -0.09 -0.04 0.89 0.82 1s48A1 TYR 661 H 0.10 0.23 -0.02 -0.55 8.29 8.05 1s48A1 TYR 661 HA -0.05 0.17 0.81 -0.75 4.56 4.73 1s48A1 TYR 661 HB2 0.03 0.12 -0.30 -0.04 3.06 2.87 1s48A1 TYR 661 HB3 -0.00 -0.05 -0.16 -0.04 2.98 2.72 1s48A1 TYR 661 HD2 -0.03 -0.03 -0.42 -0.04 7.15 6.63 1s48A1 TYR 661 HE2 -0.04 0.03 -0.21 -0.04 6.85 6.59 1s48A1 ILE 662 H -0.48 0.18 -0.06 -0.55 8.25 7.35 1s48A1 ILE 662 HA -0.27 0.21 0.90 -0.75 4.18 4.26 1s48A1 ILE 662 HB -0.25 -0.04 0.11 -0.04 1.89 1.68 1s48A1 ILE 662 HG12 -0.11 -0.00 -0.04 -0.04 1.49 1.29 1s48A1 ILE 662 HG13 -0.12 0.05 -0.08 -0.04 1.21 1.02 1s48A1 ILE 662 HG23 -0.16 0.01 -0.11 -0.04 0.93 0.64 1s48A1 ILE 662 HD13 -0.11 -0.04 -0.25 -0.04 0.88 0.43 1s48A1 PRO 663 HA -0.22 -0.02 0.33 -0.51 4.44 4.02 1s48A1 PRO 663 HB2 -0.06 0.03 -0.13 -0.04 2.28 2.07 1s48A1 PRO 663 HB3 0.03 -0.05 -0.13 -0.04 2.02 1.83 1s48A1 PRO 663 HG2 0.02 0.01 -0.04 -0.04 2.03 1.98 1s48A1 PRO 663 HG3 0.15 -0.01 -0.12 -0.04 2.03 2.00 1s48A1 PRO 663 HD2 -0.14 0.06 0.17 -0.04 3.68 3.73 1s48A1 PRO 663 HD3 -0.25 0.73 0.14 -0.04 3.65 4.23 1s48A1 ASP 664 H -0.03 0.13 0.22 -0.55 8.40 8.18 1s48A1 ASP 664 HA -0.06 0.13 0.70 -0.75 4.63 4.65 1s48A1 ASP 664 HB2 -0.00 -0.03 0.12 -0.04 2.71 2.75 1s48A1 ASP 664 HB3 -0.01 -0.01 0.12 -0.04 2.70 2.76 1s48A1 LYS 665 H -0.04 0.11 0.12 -0.55 8.42 8.05 1s48A1 LYS 665 HA -0.17 0.08 0.34 -0.75 4.32 3.81 1s48A1 LYS 665 HB2 0.00 -0.04 0.05 -0.04 1.87 1.84 1s48A1 LYS 665 HB3 -0.30 0.07 0.04 -0.04 1.79 1.56 1s48A1 LYS 665 HG2 -0.08 0.06 0.05 -0.04 1.46 1.45 1s48A1 LYS 665 HG3 -0.03 -0.05 0.11 -0.04 1.46 1.45 1s48A1 LYS 665 HD2 0.08 0.05 0.00 -0.04 1.69 1.78 1s48A1 LYS 665 HD3 0.03 0.01 0.02 -0.04 1.68 1.69 1s48A1 LYS 665 HE2 0.20 0.00 -0.03 -0.04 2.99 3.12 1s48A1 LYS 665 HE3 0.13 0.01 -0.01 -0.04 2.99 3.09 1s48A1 GLY 666 H -0.54 0.35 0.15 -0.55 8.43 7.85 1s48A1 GLY 666 HA2 -0.13 0.18 0.81 -0.51 4.01 4.36 1s48A1 GLY 666 HA3 -0.16 0.15 0.33 -0.51 4.01 3.82 1s48A1 PHE 667 H 0.15 0.65 0.32 -0.55 8.34 8.91 1s48A1 PHE 667 HA 0.01 0.15 0.94 -0.75 4.62 4.97 1s48A1 PHE 667 HB2 -0.01 -0.04 0.03 -0.04 3.15 3.09 1s48A1 PHE 667 HB3 -0.01 0.09 0.05 -0.04 3.06 3.16 1s48A1 PHE 667 HD2 0.01 0.06 -0.10 -0.04 7.28 7.21 1s48A1 PHE 667 HE2 0.01 -0.01 -0.13 -0.04 7.38 7.21 1s48A1 PHE 667 HZ 0.01 -0.03 -0.09 -0.04 7.32 7.17 1s48A1 THR 668 H 0.10 0.16 0.17 -0.55 8.28 8.16 1s48A1 THR 668 HA 0.13 0.17 0.80 -0.75 4.39 4.74 1s48A1 THR 668 HB 0.06 -0.01 0.08 -0.04 4.32 4.41 1s48A1 THR 668 HG23 0.11 0.00 -0.13 -0.04 1.22 1.16 1s48A1 LEU 669 H 0.03 0.53 0.39 -0.55 8.37 8.78 1s48A1 LEU 669 HA -0.00 0.08 0.69 -0.75 4.35 4.36 1s48A1 LEU 669 HB2 -1.20 0.01 -0.06 -0.04 1.64 0.36 1s48A1 LEU 669 HB3 -0.27 0.02 0.10 -0.04 1.64 1.46 1s48A1 LEU 669 HG -0.17 -0.06 -0.72 -0.04 1.64 0.65 1s48A1 LEU 669 HD13 -0.16 -0.02 -0.14 -0.04 0.93 0.57 1s48A1 LEU 669 HD23 -0.03 0.06 0.05 -0.04 0.89 0.93 1s48A1 GLN 670 H 0.04 0.08 0.17 -0.55 8.47 8.21 1s48A1 GLN 670 HA 0.10 0.22 0.79 -0.75 4.36 4.72 1s48A1 GLN 670 HB2 -0.01 0.00 0.06 -0.04 2.15 2.16 1s48A1 GLN 670 HB3 0.03 -0.07 0.15 -0.04 2.02 2.10 1s48A1 GLN 670 HG2 0.05 0.03 0.02 -0.04 2.40 2.45 1s48A1 GLN 670 HG3 0.07 -0.03 0.05 -0.04 2.39 2.44 1s48A1 GLN 670 HE21 -0.02 -0.03 0.11 -0.04 6.97 6.99 1s48A1 GLN 670 HE22 0.02 0.04 0.04 -0.04 7.69 7.75 1s48A1 GLY 671 H 0.14 0.17 0.07 -0.55 8.43 8.26 1s48A1 GLY 671 HA2 0.29 0.12 0.87 -0.51 4.01 4.78 1s48A1 GLY 671 HA3 0.19 0.22 0.33 -0.51 4.01 4.24 1s48A1 LYS 672 H 0.07 0.26 0.07 -0.55 8.42 8.27 1s48A1 LYS 672 HA -0.03 0.10 0.68 -0.75 4.32 4.32 1s48A1 LYS 672 HB2 0.07 -0.05 0.07 -0.04 1.87 1.92 1s48A1 LYS 672 HB3 -0.02 -0.02 0.21 -0.04 1.79 1.92 1s48A1 LYS 672 HG2 -0.13 0.03 -0.07 -0.04 1.46 1.25 1s48A1 LYS 672 HG3 -0.07 0.09 -0.01 -0.04 1.46 1.42 1s48A1 LYS 672 HD2 -0.07 -0.09 0.02 -0.04 1.69 1.52 1s48A1 LYS 672 HD3 -0.01 -0.03 0.02 -0.04 1.68 1.62 1s48A1 LYS 672 HE2 0.09 0.02 0.03 -0.04 2.99 3.09 1s48A1 LYS 672 HE3 -0.06 0.04 0.02 -0.04 2.99 2.95 1s48A1 HIS 673 H -0.17 0.20 -0.05 -0.55 8.41 7.85 1s48A1 HIS 673 HA -0.51 0.18 0.75 -0.75 4.63 4.30 1s48A1 HIS 673 HB2 0.07 -0.05 -0.24 -0.04 3.26 3.01 1s48A1 HIS 673 HB3 0.03 -0.04 -0.10 -0.04 3.20 3.04 1s48A1 HIS 673 HD2 0.03 -0.05 -0.38 -0.04 6.97 6.54 1s48A1 HIS 673 HE1 0.04 -0.05 -0.08 -0.04 7.75 7.62 1s48A1 TYR 674 H 0.25 0.07 0.07 -0.55 8.29 8.14 1s48A1 TYR 674 HA -0.00 0.08 0.51 -0.75 4.56 4.39 1s48A1 TYR 674 HB2 -0.01 0.01 0.12 -0.04 3.06 3.14 1s48A1 TYR 674 HB3 -0.01 0.00 0.05 -0.04 2.98 2.99 1s48A1 TYR 674 HD2 0.00 -0.02 0.06 -0.04 7.15 7.15 1s48A1 TYR 674 HE2 -0.02 -0.00 -0.01 -0.04 6.85 6.77 1s48A1 GLU 675 H 0.28 0.16 0.06 -0.55 8.60 8.55 1s48A1 GLU 675 HA 0.09 0.18 0.72 -0.75 4.29 4.52 1s48A1 GLU 675 HB2 0.01 0.11 -0.11 -0.04 2.09 2.06 1s48A1 GLU 675 HB3 0.03 0.06 -0.03 -0.04 1.99 2.01 1s48A1 GLU 675 HG2 0.08 -0.10 -0.36 -0.04 2.34 1.92 1s48A1 GLU 675 HG3 0.00 -0.02 0.01 -0.04 2.34 2.29 1s48A1 GLN 676 H 0.11 0.19 -0.03 -0.55 8.47 8.20 1s48A1 GLN 676 HA -0.13 -0.07 0.30 -0.75 4.36 3.71 1s48A1 GLN 676 HB2 0.07 0.01 0.06 -0.04 2.15 2.24 1s48A1 GLN 676 HB3 0.01 0.04 0.10 -0.04 2.02 2.13 1s48A1 GLN 676 HG2 -0.15 0.15 -0.16 -0.04 2.40 2.19 1s48A1 GLN 676 HG3 -0.30 -0.06 -0.03 -0.04 2.39 1.95 1s48A1 GLN 676 HE21 0.00 -0.03 -0.03 -0.04 6.97 6.87 1s48A1 GLN 676 HE22 -0.04 -0.04 -0.03 -0.04 7.69 7.53 1s48A1 LEU 677 H -0.05 0.01 0.25 -0.55 8.37 8.04 1s48A1 LEU 677 HA -0.05 0.23 0.46 -0.75 4.35 4.24 1s48A1 LEU 677 HB2 0.03 -0.14 0.07 -0.04 1.64 1.56 1s48A1 LEU 677 HB3 -0.04 0.05 -0.11 -0.04 1.64 1.50 1s48A1 LEU 677 HG -0.04 0.01 0.08 -0.04 1.64 1.65 1s48A1 LEU 677 HD13 0.01 -0.04 -0.05 -0.04 0.93 0.81 1s48A1 LEU 677 HD23 -0.13 0.01 -0.33 -0.04 0.89 0.40 1s48A1 GLN 678 H -0.04 0.50 0.24 -0.55 8.47 8.62 1s48A1 GLN 678 HA -0.01 0.06 0.81 -0.75 4.36 4.46 1s48A1 GLN 678 HB2 -0.01 -0.05 0.10 -0.04 2.15 2.16 1s48A1 GLN 678 HB3 -0.02 0.04 0.16 -0.04 2.02 2.17 1s48A1 GLN 678 HG2 -0.02 -0.00 0.34 -0.04 2.40 2.68 1s48A1 GLN 678 HG3 -0.01 -0.03 0.04 -0.04 2.39 2.36 1s48A1 GLN 678 HE21 -0.01 -0.02 0.03 -0.04 6.97 6.93 1s48A1 GLN 678 HE22 -0.01 -0.02 0.04 -0.04 7.69 7.65 1s48A1 LEU 679 H 0.02 0.18 -0.10 -0.55 8.37 7.92 1s48A1 LEU 679 HA 0.03 0.11 0.27 -0.75 4.35 4.01 1s48A1 LEU 679 HB2 0.05 -0.00 0.05 -0.04 1.64 1.70 1s48A1 LEU 679 HB3 0.07 0.03 0.03 -0.04 1.64 1.73 1s48A1 LEU 679 HG 0.11 0.05 -0.05 -0.04 1.64 1.71 1s48A1 LEU 679 HD13 0.13 -0.01 -0.14 -0.04 0.93 0.88 1s48A1 LEU 679 HD23 0.19 0.00 -0.10 -0.04 0.89 0.94