============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 52 rings ring int. center anis. iso. PHE 3 1.000 13.708 15.154 76.988 -99.200 -91.000 TYR 7 0.840 13.855 10.057 76.317 -99.200 -91.000 PHE 18 1.000 7.249 25.302 63.781 -99.200 -91.000 HIS 64 0.900 5.665 5.512 53.872 -99.200 -91.000 TYR 71 0.840 11.290 6.111 68.537 -99.200 -91.000 PHE 73 1.000 3.628 16.669 72.825 -99.200 -91.000 PHE 74 1.000 8.532 12.721 77.753 -99.200 -91.000 TYR 79 0.840 12.410 25.107 76.975 -99.200 -91.000 PHE 80 1.000 4.079 22.422 73.539 -99.200 -91.000 TYR 81 0.840 11.391 19.059 76.816 -99.200 -91.000 TYR 87 0.840 15.280 8.771 60.774 -99.200 -91.000 PHE 93 1.000 18.164 19.897 47.484 -99.200 -91.000 PHE 102 1.000 20.375 14.069 41.057 -99.200 -91.000 TYR 120 0.840 1.359 6.000 56.563 -99.200 -91.000 HIS 122 0.900 -0.864 14.864 51.352 -99.200 -91.000 HIS 128 0.900 6.608 19.091 56.466 -99.200 -91.000 PHE 152 1.000 4.103 14.798 56.049 -99.200 -91.000 HIS 157 0.900 -1.622 20.690 66.143 -99.200 -91.000 PHE 158 1.000 3.996 23.516 68.260 -99.200 -91.000 TYR 172 0.840 14.734 30.142 47.517 -99.200 -91.000 TYR 173 0.840 12.405 24.922 48.934 -99.200 -91.000 HIS 180 0.900 -2.923 34.699 47.934 -99.200 -91.000 TYR 183 0.840 -2.737 25.729 55.020 -99.200 -91.000 TRP 190 1.040 3.927 25.382 44.955 -99.200 -91.000 TRP6 190 1.020 2.914 26.340 43.060 -99.200 -91.000 TYR 197 0.840 12.183 24.718 37.715 -99.200 -91.000 PHE 206 1.000 7.111 29.272 41.341 -99.200 -91.000 TYR 212 0.840 7.588 42.516 48.112 -99.200 -91.000 TYR 223 0.840 6.076 26.410 36.387 -99.200 -91.000 PHE 225 1.000 9.176 23.090 32.994 -99.200 -91.000 TRP 230 1.040 14.452 23.535 33.223 -99.200 -91.000 TRP6 230 1.020 13.619 21.699 34.451 -99.200 -91.000 TYR 247 0.840 -1.884 30.595 41.643 -99.200 -91.000 HIS 261 0.900 3.804 12.119 35.075 -99.200 -91.000 TRP 263 1.040 10.595 11.855 35.384 -99.200 -91.000 TRP6 263 1.020 11.081 12.309 37.650 -99.200 -91.000 TYR 267 0.840 13.124 8.875 32.874 -99.200 -91.000 PHE 289 1.000 18.768 26.512 46.268 -99.200 -91.000 TYR 302 0.840 29.835 35.250 63.830 -99.200 -91.000 PHE 320 1.000 28.875 33.483 88.125 -99.200 -91.000 HIS 321 0.900 28.516 43.508 90.948 -99.200 -91.000 TYR 340 0.840 26.446 28.176 82.750 -99.200 -91.000 HIS 361 0.900 27.897 15.863 84.334 -99.200 -91.000 PHE 372 1.000 38.582 23.825 91.326 -99.200 -91.000 PHE 375 1.000 32.046 29.323 85.042 -99.200 -91.000 PHE 395 1.000 34.808 33.206 53.407 -99.200 -91.000 PHE 398 1.000 29.471 31.549 48.248 -99.200 -91.000 PHE 415 1.000 25.783 40.487 53.701 -99.200 -91.000 TRP 425 1.040 24.853 44.082 51.321 -99.200 -91.000 TRP6 425 1.020 26.784 44.186 49.954 -99.200 -91.000 PHE 442 1.000 35.869 33.370 58.724 -99.200 -91.000 PHE 445 1.000 30.367 36.614 55.209 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i79A1 ALA 45 HA 0.10 -0.09 0.21 -0.75 4.34 3.81 3i79A1 ALA 45 HB3 0.21 0.00 -0.01 -0.04 1.41 1.57 3i79A1 ILE 46 H 0.07 0.14 0.10 -0.55 8.25 8.01 3i79A1 ILE 46 HA 0.09 0.22 0.85 -0.75 4.18 4.59 3i79A1 ILE 46 HB -0.02 -0.05 0.10 -0.04 1.89 1.87 3i79A1 ILE 46 HG12 0.04 0.02 -0.08 -0.04 1.49 1.44 3i79A1 ILE 46 HG13 0.02 0.01 -0.00 -0.04 1.21 1.20 3i79A1 ILE 46 HG23 -0.03 -0.06 -0.03 -0.04 0.93 0.77 3i79A1 ILE 46 HD13 0.06 0.06 -0.07 -0.04 0.88 0.90 3i79A1 PHE 47 H -0.15 0.21 0.11 -0.55 8.34 7.95 3i79A1 PHE 47 HA -1.18 0.11 0.27 -0.75 4.62 3.07 3i79A1 PHE 47 HB2 -1.07 0.05 0.01 -0.04 3.15 2.10 3i79A1 PHE 47 HB3 -0.95 -0.02 0.07 -0.04 3.06 2.13 3i79A1 PHE 47 HD2 -0.66 0.02 -0.17 -0.04 7.28 6.42 3i79A1 PHE 47 HE2 -0.33 0.01 -0.23 -0.04 7.38 6.79 3i79A1 PHE 47 HZ -0.15 0.01 -0.25 -0.04 7.32 6.89 3i79A1 SER 48 H -0.15 0.09 -0.10 -0.55 8.46 7.76 3i79A1 SER 48 HA -0.35 0.25 0.31 -0.75 4.49 3.95 3i79A1 SER 48 HB2 -0.06 -0.05 -0.01 -0.04 3.95 3.79 3i79A1 SER 48 HB3 -0.01 0.08 -0.01 -0.04 3.93 3.94 3i79A1 ASP 49 H -0.17 0.07 -0.42 -0.55 8.40 7.33 3i79A1 ASP 49 HA -0.11 0.08 0.63 -0.75 4.63 4.48 3i79A1 ASP 49 HB2 -0.09 0.13 0.07 -0.04 2.71 2.78 3i79A1 ASP 49 HB3 -0.08 0.02 0.02 -0.04 2.70 2.62 3i79A1 ARG 50 H -0.36 0.34 -0.20 -0.55 8.46 7.68 3i79A1 ARG 50 HA -0.31 0.12 0.74 -0.75 4.34 4.13 3i79A1 ARG 50 HB2 -0.22 -0.00 -0.00 -0.04 1.90 1.63 3i79A1 ARG 50 HB3 -0.52 0.09 0.07 -0.04 1.80 1.40 3i79A1 ARG 50 HG2 -1.46 -0.04 -0.19 -0.04 1.67 -0.06 3i79A1 ARG 50 HG3 -0.45 -0.08 0.07 -0.04 1.67 1.17 3i79A1 ARG 50 HD2 -0.03 0.03 -0.04 -0.04 3.22 3.14 3i79A1 ARG 50 HD3 0.11 0.02 -0.09 -0.04 3.22 3.22 3i79A1 TYR 51 H -0.56 0.52 0.16 -0.55 8.29 7.86 3i79A1 TYR 51 HA -0.25 0.26 0.99 -0.75 4.56 4.81 3i79A1 TYR 51 HB2 -1.43 -0.03 -0.12 -0.04 3.06 1.44 3i79A1 TYR 51 HB3 -0.34 -0.02 -0.19 -0.04 2.98 2.39 3i79A1 TYR 51 HD2 -0.58 0.05 -0.31 -0.04 7.15 6.27 3i79A1 TYR 51 HE2 0.08 0.02 -0.17 -0.04 6.85 6.74 3i79A1 LYS 52 H -0.03 0.61 0.24 -0.55 8.42 8.68 3i79A1 LYS 52 HA -0.06 0.10 0.81 -0.75 4.32 4.41 3i79A1 LYS 52 HB2 -0.03 0.06 0.00 -0.04 1.87 1.85 3i79A1 LYS 52 HB3 -0.06 0.02 -0.01 -0.04 1.79 1.71 3i79A1 LYS 52 HG2 -0.05 0.07 -0.05 -0.04 1.46 1.40 3i79A1 LYS 52 HG3 -0.02 -0.09 -0.04 -0.04 1.46 1.26 3i79A1 LYS 52 HD2 -0.04 0.03 -0.11 -0.04 1.69 1.53 3i79A1 LYS 52 HD3 -0.04 -0.02 -0.07 -0.04 1.68 1.51 3i79A1 LYS 52 HE2 -0.03 -0.02 -0.14 -0.04 2.99 2.76 3i79A1 LYS 52 HE3 -0.03 -0.00 -0.08 -0.04 2.99 2.83 3i79A1 GLY 53 H 0.02 0.06 0.05 -0.55 8.43 8.01 3i79A1 GLY 53 HA2 0.06 0.10 0.59 -0.51 4.01 4.25 3i79A1 GLY 53 HA3 0.04 0.02 0.24 -0.51 4.01 3.81 3i79A1 GLN 54 H 0.03 0.69 0.38 -0.55 8.47 9.02 3i79A1 GLN 54 HA -0.01 0.15 0.86 -0.75 4.36 4.61 3i79A1 GLN 54 HB2 0.02 0.04 0.02 -0.04 2.15 2.19 3i79A1 GLN 54 HB3 0.00 -0.02 -0.06 -0.04 2.02 1.91 3i79A1 GLN 54 HG2 -0.01 0.03 -0.13 -0.04 2.40 2.24 3i79A1 GLN 54 HG3 0.01 -0.00 -0.23 -0.04 2.39 2.13 3i79A1 GLN 54 HE21 -0.00 0.01 -0.08 -0.04 6.97 6.86 3i79A1 GLN 54 HE22 -0.01 0.00 -0.09 -0.04 7.69 7.55 3i79A1 ARG 55 H 0.02 0.34 0.32 -0.55 8.46 8.59 3i79A1 ARG 55 HA 0.01 0.18 0.77 -0.75 4.34 4.54 3i79A1 ARG 55 HB2 0.01 -0.06 -0.05 -0.04 1.90 1.76 3i79A1 ARG 55 HB3 0.01 0.07 0.03 -0.04 1.80 1.87 3i79A1 ARG 55 HG2 0.00 0.20 -0.23 -0.04 1.67 1.60 3i79A1 ARG 55 HG3 0.01 -0.10 -0.35 -0.04 1.67 1.19 3i79A1 ARG 55 HD2 0.01 0.03 -0.04 -0.04 3.22 3.17 3i79A1 ARG 55 HD3 0.01 0.01 -0.08 -0.04 3.22 3.11 3i79A1 VAL 56 H 0.01 0.20 0.14 -0.55 8.24 8.05 3i79A1 VAL 56 HA 0.02 0.06 0.84 -0.75 4.13 4.30 3i79A1 VAL 56 HB 0.02 0.03 0.16 -0.04 2.12 2.29 3i79A1 VAL 56 HG13 0.02 0.00 -0.13 -0.04 0.97 0.82 3i79A1 VAL 56 HG23 0.01 0.01 -0.03 -0.04 0.95 0.90 3i79A1 LEU 57 H 0.02 0.40 0.40 -0.55 8.37 8.65 3i79A1 LEU 57 HA 0.02 0.10 0.57 -0.75 4.35 4.29 3i79A1 LEU 57 HB2 0.02 0.05 -0.04 -0.04 1.64 1.63 3i79A1 LEU 57 HB3 0.03 0.01 -0.02 -0.04 1.64 1.62 3i79A1 LEU 57 HG 0.02 -0.14 -0.06 -0.04 1.64 1.42 3i79A1 LEU 57 HD13 0.02 -0.00 -0.16 -0.04 0.93 0.74 3i79A1 LEU 57 HD23 0.02 0.01 -0.08 -0.04 0.89 0.80 3i79A1 GLY 58 H 0.02 0.30 0.20 -0.55 8.43 8.41 3i79A1 GLY 58 HA2 0.02 -0.00 0.19 -0.51 4.01 3.70 3i79A1 GLY 58 HA3 0.02 0.25 0.82 -0.51 4.01 4.59 3i79A1 LYS 59 H 0.01 0.16 0.14 -0.55 8.42 8.18 3i79A1 LYS 59 HA 0.01 -0.02 0.55 -0.75 4.32 4.11 3i79A1 LYS 59 HB2 0.01 0.01 0.13 -0.04 1.87 1.97 3i79A1 LYS 59 HB3 -0.00 0.12 -0.01 -0.04 1.79 1.86 3i79A1 LYS 59 HG2 0.01 -0.09 0.02 -0.04 1.46 1.37 3i79A1 LYS 59 HG3 0.01 0.04 0.01 -0.04 1.46 1.47 3i79A1 LYS 59 HD2 0.00 0.06 -0.05 -0.04 1.69 1.66 3i79A1 LYS 59 HD3 0.01 -0.06 -0.08 -0.04 1.68 1.51 3i79A1 LYS 59 HE2 0.01 -0.03 -0.05 -0.04 2.99 2.88 3i79A1 LYS 59 HE3 0.01 -0.02 -0.05 -0.04 2.99 2.90 3i79A1 GLY 60 H 0.00 0.62 0.35 -0.55 8.43 8.86 3i79A1 GLY 60 HA2 -0.00 0.16 0.72 -0.51 4.01 4.37 3i79A1 GLY 60 HA3 0.01 0.01 0.30 -0.51 4.01 3.83 3i79A1 SER 61 H -0.01 0.13 0.08 -0.55 8.46 8.11 3i79A1 SER 61 HA -0.23 0.09 0.66 -0.75 4.49 4.26 3i79A1 SER 61 HB2 -0.01 -0.03 0.10 -0.04 3.95 3.98 3i79A1 SER 61 HB3 -0.54 0.03 -0.01 -0.04 3.93 3.36 3i79A1 PHE 62 H -0.31 0.14 0.14 -0.55 8.34 7.76 3i79A1 PHE 62 HA -0.05 0.02 0.29 -0.75 4.62 4.12 3i79A1 PHE 62 HB2 -0.15 0.20 0.09 -0.04 3.15 3.25 3i79A1 PHE 62 HB3 -0.24 -0.02 0.04 -0.04 3.06 2.80 3i79A1 PHE 62 HD2 -0.01 0.09 -0.23 -0.04 7.28 7.08 3i79A1 PHE 62 HE2 0.07 0.02 -0.49 -0.04 7.38 6.95 3i79A1 PHE 62 HZ 0.07 0.05 -0.16 -0.04 7.32 7.24 3i79A1 GLY 63 H 0.02 0.30 -0.64 -0.55 8.43 7.57 3i79A1 GLY 63 HA2 0.02 -0.04 0.35 -0.51 4.01 3.83 3i79A1 GLY 63 HA3 0.01 0.28 0.44 -0.51 4.01 4.23 3i79A1 GLU 64 H 0.00 0.22 0.25 -0.55 8.60 8.53 3i79A1 GLU 64 HA 0.01 0.11 0.73 -0.75 4.29 4.38 3i79A1 GLU 64 HB2 -0.00 -0.05 0.13 -0.04 2.09 2.13 3i79A1 GLU 64 HB3 0.00 0.05 -0.07 -0.04 1.99 1.93 3i79A1 GLU 64 HG2 0.01 0.03 -0.10 -0.04 2.34 2.24 3i79A1 GLU 64 HG3 0.01 -0.02 -0.01 -0.04 2.34 2.29 3i79A1 VAL 65 H 0.01 0.86 0.37 -0.55 8.24 8.93 3i79A1 VAL 65 HA 0.01 0.30 0.98 -0.75 4.13 4.67 3i79A1 VAL 65 HB 0.02 -0.01 0.06 -0.04 2.12 2.15 3i79A1 VAL 65 HG13 0.02 -0.02 -0.26 -0.04 0.97 0.68 3i79A1 VAL 65 HG23 0.03 0.01 -0.17 -0.04 0.95 0.77 3i79A1 ILE 66 H 0.01 0.82 0.34 -0.55 8.25 8.87 3i79A1 ILE 66 HA 0.02 0.03 1.17 -0.75 4.18 4.65 3i79A1 ILE 66 HB 0.05 -0.03 0.02 -0.04 1.89 1.88 3i79A1 ILE 66 HG12 -0.00 0.07 -0.21 -0.04 1.49 1.31 3i79A1 ILE 66 HG13 0.01 0.07 -0.10 -0.04 1.21 1.15 3i79A1 ILE 66 HG23 0.04 0.04 -0.14 -0.04 0.93 0.83 3i79A1 ILE 66 HD13 0.01 0.02 -0.34 -0.04 0.88 0.52 3i79A1 LEU 67 H 0.03 0.61 0.39 -0.55 8.37 8.85 3i79A1 LEU 67 HA 0.03 0.21 0.90 -0.75 4.35 4.73 3i79A1 LEU 67 HB2 0.02 0.01 0.12 -0.04 1.64 1.75 3i79A1 LEU 67 HB3 0.02 -0.16 0.29 -0.04 1.64 1.75 3i79A1 LEU 67 HG 0.03 0.05 -0.14 -0.04 1.64 1.54 3i79A1 LEU 67 HD13 0.02 0.03 -0.01 -0.04 0.93 0.93 3i79A1 LEU 67 HD23 0.02 -0.01 -0.05 -0.04 0.89 0.81 3i79A1 CYS 68 H 0.04 0.74 0.43 -0.55 8.50 9.17 3i79A1 CYS 68 HA 0.06 0.21 1.02 -0.75 4.58 5.11 3i79A1 CYS 68 HB2 0.04 -0.03 -0.13 -0.04 2.97 2.81 3i79A1 CYS 68 HB3 0.10 -0.00 -0.16 -0.04 2.97 2.86 3i79A1 LYS 69 H 0.07 0.58 0.26 -0.55 8.42 8.78 3i79A1 LYS 69 HA 0.09 0.26 0.86 -0.75 4.32 4.78 3i79A1 LYS 69 HB2 0.02 -0.03 -0.20 -0.04 1.87 1.63 3i79A1 LYS 69 HB3 0.01 -0.03 -0.02 -0.04 1.79 1.71 3i79A1 LYS 69 HG2 -0.01 0.06 -0.29 -0.04 1.46 1.18 3i79A1 LYS 69 HG3 0.02 0.05 -0.35 -0.04 1.46 1.13 3i79A1 LYS 69 HD2 0.01 -0.02 -0.11 -0.04 1.69 1.53 3i79A1 LYS 69 HD3 -0.00 -0.04 -0.11 -0.04 1.68 1.48 3i79A1 LYS 69 HE2 -0.01 -0.03 -0.06 -0.04 2.99 2.85 3i79A1 LYS 69 HE3 -0.01 -0.03 -0.00 -0.04 2.99 2.91 3i79A1 ASP 70 H 0.09 0.73 0.11 -0.55 8.40 8.78 3i79A1 ASP 70 HA -0.35 0.21 0.67 -0.75 4.63 4.41 3i79A1 ASP 70 HB2 0.01 0.14 0.11 -0.04 2.71 2.92 3i79A1 ASP 70 HB3 -0.05 -0.30 0.16 -0.04 2.70 2.47 3i79A1 LYS 71 H -0.27 0.84 0.36 -0.55 8.42 8.80 3i79A1 LYS 71 HA -0.09 0.07 0.23 -0.75 4.32 3.78 3i79A1 LYS 71 HB2 -0.17 0.09 0.09 -0.04 1.87 1.84 3i79A1 LYS 71 HB3 -0.10 -0.02 -0.01 -0.04 1.79 1.62 3i79A1 LYS 71 HG2 -0.09 -0.05 -0.11 -0.04 1.46 1.17 3i79A1 LYS 71 HG3 -0.15 -0.05 -0.26 -0.04 1.46 0.96 3i79A1 LYS 71 HD2 -0.19 0.05 -0.64 -0.04 1.69 0.88 3i79A1 LYS 71 HD3 -0.11 -0.02 -0.11 -0.04 1.68 1.40 3i79A1 LYS 71 HE2 -0.07 -0.12 -0.13 -0.04 2.99 2.63 3i79A1 LYS 71 HE3 -0.12 0.09 -0.45 -0.04 2.99 2.46 3i79A1 ILE 72 H -0.13 -0.03 -0.19 -0.55 8.25 7.34 3i79A1 ILE 72 HA -0.06 0.24 0.83 -0.75 4.18 4.44 3i79A1 ILE 72 HB -0.09 -0.08 0.11 -0.04 1.89 1.79 3i79A1 ILE 72 HG12 -0.06 0.06 -0.04 -0.04 1.49 1.41 3i79A1 ILE 72 HG13 -0.10 -0.03 -0.07 -0.04 1.21 0.97 3i79A1 ILE 72 HG23 -0.05 0.01 -0.14 -0.04 0.93 0.71 3i79A1 ILE 72 HD13 -0.06 0.00 -0.01 -0.04 0.88 0.78 3i79A1 THR 73 H -0.08 -0.03 0.00 -0.55 8.28 7.63 3i79A1 THR 73 HA -0.04 0.21 0.46 -0.75 4.39 4.27 3i79A1 THR 73 HB -0.03 0.06 0.10 -0.04 4.32 4.41 3i79A1 THR 73 HG23 -0.05 0.01 -0.00 -0.04 1.22 1.14 3i79A1 GLY 74 H -0.04 0.27 -0.29 -0.55 8.43 7.82 3i79A1 GLY 74 HA2 -0.02 0.12 0.21 -0.51 4.01 3.81 3i79A1 GLY 74 HA3 -0.01 0.10 0.43 -0.51 4.01 4.01 3i79A1 GLN 75 H -0.01 -0.07 -0.33 -0.55 8.47 7.51 3i79A1 GLN 75 HA 0.01 0.10 0.42 -0.75 4.36 4.13 3i79A1 GLN 75 HB2 -0.02 0.05 0.02 -0.04 2.15 2.16 3i79A1 GLN 75 HB3 0.02 -0.12 0.06 -0.04 2.02 1.94 3i79A1 GLN 75 HG2 0.04 0.03 -0.28 -0.04 2.40 2.14 3i79A1 GLN 75 HG3 0.02 0.03 0.04 -0.04 2.39 2.44 3i79A1 GLN 75 HE21 -0.10 0.01 -0.01 -0.04 6.97 6.83 3i79A1 GLN 75 HE22 -0.04 0.01 0.00 -0.04 7.69 7.63 3i79A1 GLU 76 H 0.04 0.13 0.25 -0.55 8.60 8.48 3i79A1 GLU 76 HA 0.06 0.22 0.85 -0.75 4.29 4.67 3i79A1 GLU 76 HB2 0.03 -0.04 0.16 -0.04 2.09 2.20 3i79A1 GLU 76 HB3 0.03 -0.01 0.05 -0.04 1.99 2.03 3i79A1 GLU 76 HG2 0.03 0.03 -0.01 -0.04 2.34 2.35 3i79A1 GLU 76 HG3 0.02 0.06 0.08 -0.04 2.34 2.46 3i79A1 CYS 77 H 0.07 0.77 0.43 -0.55 8.50 9.22 3i79A1 CYS 77 HA 0.08 0.00 0.63 -0.75 4.58 4.54 3i79A1 CYS 77 HB2 0.10 0.00 0.02 -0.04 2.97 3.05 3i79A1 CYS 77 HB3 0.22 0.00 -0.16 -0.04 2.97 2.99 3i79A1 ALA 78 H -0.01 0.83 0.16 -0.55 8.40 8.84 3i79A1 ALA 78 HA 0.01 0.17 0.87 -0.75 4.34 4.64 3i79A1 ALA 78 HB3 -0.03 0.01 -0.06 -0.04 1.41 1.30 3i79A1 VAL 79 H 0.02 0.73 0.28 -0.55 8.24 8.73 3i79A1 VAL 79 HA 0.02 0.37 1.10 -0.75 4.13 4.87 3i79A1 VAL 79 HB 0.04 -0.04 0.04 -0.04 2.12 2.12 3i79A1 VAL 79 HG13 -0.18 -0.00 -0.38 -0.04 0.97 0.37 3i79A1 VAL 79 HG23 0.06 -0.01 -0.28 -0.04 0.95 0.68 3i79A1 LYS 80 H 0.02 0.63 0.31 -0.55 8.42 8.82 3i79A1 LYS 80 HA -0.00 0.23 0.87 -0.75 4.32 4.66 3i79A1 LYS 80 HB2 0.03 0.00 0.05 -0.04 1.87 1.92 3i79A1 LYS 80 HB3 0.02 -0.07 0.08 -0.04 1.79 1.78 3i79A1 LYS 80 HG2 0.01 0.01 -0.34 -0.04 1.46 1.10 3i79A1 LYS 80 HG3 0.03 -0.00 -0.23 -0.04 1.46 1.22 3i79A1 LYS 80 HD2 0.06 -0.06 -0.07 -0.04 1.69 1.58 3i79A1 LYS 80 HD3 0.07 0.05 -0.13 -0.04 1.68 1.63 3i79A1 LYS 80 HE2 0.11 0.02 -0.00 -0.04 2.99 3.08 3i79A1 LYS 80 HE3 0.06 0.01 -0.16 -0.04 2.99 2.85 3i79A1 VAL 81 H -0.05 0.71 0.21 -0.55 8.24 8.56 3i79A1 VAL 81 HA -0.28 0.24 0.92 -0.75 4.13 4.26 3i79A1 VAL 81 HB -0.10 -0.08 0.18 -0.04 2.12 2.07 3i79A1 VAL 81 HG13 -0.39 -0.02 -0.20 -0.04 0.97 0.32 3i79A1 VAL 81 HG23 -0.12 0.02 -0.19 -0.04 0.95 0.62 3i79A1 ILE 82 H -0.13 0.73 0.29 -0.55 8.25 8.59 3i79A1 ILE 82 HA -0.02 0.24 0.88 -0.75 4.18 4.53 3i79A1 ILE 82 HB -0.01 -0.11 0.17 -0.04 1.89 1.90 3i79A1 ILE 82 HG12 -0.11 0.08 -0.29 -0.04 1.49 1.13 3i79A1 ILE 82 HG13 -0.09 -0.09 -0.33 -0.04 1.21 0.66 3i79A1 ILE 82 HG23 -0.26 0.07 -0.17 -0.04 0.93 0.53 3i79A1 ILE 82 HD13 -0.58 -0.01 -0.12 -0.04 0.88 0.13 3i79A1 SER 83 H 0.02 0.19 0.28 -0.55 8.46 8.40 3i79A1 SER 83 HA -0.48 0.21 0.76 -0.75 4.49 4.22 3i79A1 SER 83 HB2 -0.21 -0.05 0.14 -0.04 3.95 3.79 3i79A1 SER 83 HB3 0.06 0.01 0.13 -0.04 3.93 4.09 3i79A1 LYS 84 H -0.40 0.88 0.47 -0.55 8.42 8.82 3i79A1 LYS 84 HA 0.01 0.25 0.51 -0.75 4.32 4.34 3i79A1 LYS 84 HB2 -0.22 0.05 0.14 -0.04 1.87 1.80 3i79A1 LYS 84 HB3 -0.07 -0.02 0.11 -0.04 1.79 1.76 3i79A1 LYS 84 HG2 -0.08 -0.02 -0.02 -0.04 1.46 1.30 3i79A1 LYS 84 HG3 -0.38 -0.05 -0.20 -0.04 1.46 0.79 3i79A1 LYS 84 HD2 -0.27 0.13 -0.30 -0.04 1.69 1.21 3i79A1 LYS 84 HD3 -0.15 -0.03 -0.00 -0.04 1.68 1.45 3i79A1 LYS 84 HE2 -0.55 -0.07 -0.06 -0.04 2.99 2.26 3i79A1 LYS 84 HE3 -1.11 -0.04 -0.22 -0.04 2.99 1.58 3i79A1 ARG 85 H -0.18 -0.01 -0.24 -0.55 8.46 7.47 3i79A1 ARG 85 HA -0.05 0.16 0.55 -0.75 4.34 4.26 3i79A1 ARG 85 HB2 -0.08 -0.07 0.05 -0.04 1.90 1.75 3i79A1 ARG 85 HB3 -0.05 0.02 0.05 -0.04 1.80 1.79 3i79A1 ARG 85 HG2 -0.10 0.04 0.00 -0.04 1.67 1.57 3i79A1 ARG 85 HG3 -0.20 -0.04 0.11 -0.04 1.67 1.50 3i79A1 ARG 85 HD2 -0.06 -0.04 0.06 -0.04 3.22 3.14 3i79A1 ARG 85 HD3 -0.05 -0.00 0.04 -0.04 3.22 3.17 3i79A1 GLN 86 H -0.04 0.05 -0.09 -0.55 8.47 7.83 3i79A1 GLN 86 HA 0.01 0.14 0.71 -0.75 4.36 4.46 3i79A1 GLN 86 HB2 0.01 0.02 0.10 -0.04 2.15 2.24 3i79A1 GLN 86 HB3 0.02 -0.04 0.05 -0.04 2.02 2.00 3i79A1 GLN 86 HG2 0.00 0.04 0.00 -0.04 2.40 2.40 3i79A1 GLN 86 HG3 -0.01 -0.05 -0.01 -0.04 2.39 2.28 3i79A1 GLN 86 HE21 0.01 -0.03 -0.01 -0.04 6.97 6.90 3i79A1 GLN 86 HE22 0.00 0.04 -0.01 -0.04 7.69 7.68 3i79A1 VAL 87 H 0.03 0.39 -0.12 -0.55 8.24 7.99 3i79A1 VAL 87 HA 0.12 0.15 0.90 -0.75 4.13 4.56 3i79A1 VAL 87 HB 0.07 0.04 0.05 -0.04 2.12 2.24 3i79A1 VAL 87 HG13 0.23 0.04 -0.18 -0.04 0.97 1.01 3i79A1 VAL 87 HG23 0.15 -0.03 -0.11 -0.04 0.95 0.92 3i79A1 LYS 88 H 0.12 0.15 0.09 -0.55 8.42 8.23 3i79A1 LYS 88 HA 0.13 0.18 0.90 -0.75 4.32 4.79 3i79A1 LYS 88 HB2 0.07 0.01 0.12 -0.04 1.87 2.03 3i79A1 LYS 88 HB3 0.06 0.02 0.03 -0.04 1.79 1.86 3i79A1 LYS 88 HG2 0.08 -0.04 0.04 -0.04 1.46 1.50 3i79A1 LYS 88 HG3 0.07 0.06 -0.26 -0.04 1.46 1.29 3i79A1 LYS 88 HD2 0.04 0.01 -0.01 -0.04 1.69 1.70 3i79A1 LYS 88 HD3 0.04 -0.02 -0.01 -0.04 1.68 1.65 3i79A1 LYS 88 HE2 0.04 -0.02 -0.03 -0.04 2.99 2.94 3i79A1 LYS 88 HE3 0.04 0.04 -0.06 -0.04 2.99 2.97 3i79A1 GLN 89 H 0.13 0.10 0.19 -0.55 8.47 8.35 3i79A1 GLN 89 HA -0.03 0.25 0.78 -0.75 4.36 4.61 3i79A1 GLN 89 HB2 0.04 -0.05 0.12 -0.04 2.15 2.22 3i79A1 GLN 89 HB3 -0.12 0.02 0.21 -0.04 2.02 2.09 3i79A1 GLN 89 HG2 -0.02 0.05 0.03 -0.04 2.40 2.41 3i79A1 GLN 89 HG3 0.30 -0.02 0.08 -0.04 2.39 2.72 3i79A1 GLN 89 HE21 0.10 -0.12 -0.01 -0.04 6.97 6.91 3i79A1 GLN 89 HE22 -0.15 0.06 0.01 -0.04 7.69 7.56 3i79A1 LYS 90 H -0.12 0.47 0.06 -0.55 8.42 8.28 3i79A1 LYS 90 HA -0.01 0.16 0.75 -0.75 4.32 4.47 3i79A1 LYS 90 HB2 -0.01 -0.03 0.12 -0.04 1.87 1.91 3i79A1 LYS 90 HB3 0.01 -0.02 -0.14 -0.04 1.79 1.60 3i79A1 LYS 90 HG2 -0.08 -0.07 -0.48 -0.04 1.46 0.79 3i79A1 LYS 90 HG3 -0.07 0.09 -0.15 -0.04 1.46 1.29 3i79A1 LYS 90 HD2 0.01 -0.06 -0.07 -0.04 1.69 1.53 3i79A1 LYS 90 HD3 0.03 -0.03 -0.31 -0.04 1.68 1.32 3i79A1 LYS 90 HE2 -0.04 0.17 -0.14 -0.04 2.99 2.94 3i79A1 LYS 90 HE3 -0.02 -0.05 -0.04 -0.04 2.99 2.84 3i79A1 THR 91 H -0.08 0.21 0.08 -0.55 8.28 7.95 3i79A1 THR 91 HA -0.03 0.14 0.69 -0.75 4.39 4.43 3i79A1 THR 91 HB 0.03 -0.09 0.07 -0.04 4.32 4.29 3i79A1 THR 91 HG23 -0.13 0.02 -0.11 -0.04 1.22 0.96 3i79A1 ASP 92 H -0.01 0.13 0.13 -0.55 8.40 8.09 3i79A1 ASP 92 HA -0.00 0.15 0.51 -0.75 4.63 4.53 3i79A1 ASP 92 HB2 -0.00 -0.06 0.14 -0.04 2.71 2.75 3i79A1 ASP 92 HB3 -0.01 0.12 0.14 -0.04 2.70 2.91 3i79A1 LYS 93 H 0.01 0.18 0.19 -0.55 8.42 8.25 3i79A1 LYS 93 HA -0.01 0.15 0.34 -0.75 4.32 4.04 3i79A1 LYS 93 HB2 0.06 0.07 0.16 -0.04 1.87 2.11 3i79A1 LYS 93 HB3 0.03 -0.02 0.11 -0.04 1.79 1.88 3i79A1 LYS 93 HG2 0.06 -0.02 -0.10 -0.04 1.46 1.36 3i79A1 LYS 93 HG3 0.12 0.02 0.07 -0.04 1.46 1.63 3i79A1 LYS 93 HD2 0.12 0.04 0.02 -0.04 1.69 1.83 3i79A1 LYS 93 HD3 0.07 -0.01 0.01 -0.04 1.68 1.71 3i79A1 LYS 93 HE2 0.10 -0.01 -0.02 -0.04 2.99 3.02 3i79A1 LYS 93 HE3 0.19 0.00 -0.02 -0.04 2.99 3.13 3i79A1 GLU 94 H -0.01 0.07 -0.18 -0.55 8.60 7.94 3i79A1 GLU 94 HA -0.02 0.11 0.38 -0.75 4.29 4.00 3i79A1 GLU 94 HB2 -0.02 0.07 0.05 -0.04 2.09 2.15 3i79A1 GLU 94 HB3 -0.01 0.02 0.09 -0.04 1.99 2.05 3i79A1 GLU 94 HG2 -0.01 -0.14 0.01 -0.04 2.34 2.16 3i79A1 GLU 94 HG3 -0.02 0.07 -0.14 -0.04 2.34 2.21 3i79A1 SER 95 H -0.04 0.15 -0.22 -0.55 8.46 7.81 3i79A1 SER 95 HA -0.04 0.08 0.42 -0.75 4.49 4.20 3i79A1 SER 95 HB2 0.04 0.05 0.05 -0.04 3.95 4.06 3i79A1 SER 95 HB3 -0.01 -0.04 0.08 -0.04 3.93 3.92 3i79A1 LEU 96 H -0.18 0.30 -0.26 -0.55 8.37 7.69 3i79A1 LEU 96 HA -1.06 0.08 0.55 -0.75 4.35 3.17 3i79A1 LEU 96 HB2 -0.51 0.03 0.04 -0.04 1.64 1.17 3i79A1 LEU 96 HB3 -0.26 0.12 0.12 -0.04 1.64 1.58 3i79A1 LEU 96 HG -0.45 -0.00 -0.26 -0.04 1.64 0.89 3i79A1 LEU 96 HD13 -0.68 -0.02 -0.01 -0.04 0.93 0.19 3i79A1 LEU 96 HD23 -0.45 0.00 -0.04 -0.04 0.89 0.36 3i79A1 LEU 97 H -0.17 0.51 -0.06 -0.55 8.37 8.11 3i79A1 LEU 97 HA -0.27 0.03 0.43 -0.75 4.35 3.78 3i79A1 LEU 97 HB2 -0.06 0.10 0.18 -0.04 1.64 1.82 3i79A1 LEU 97 HB3 -0.06 -0.02 0.01 -0.04 1.64 1.54 3i79A1 LEU 97 HG -0.01 0.13 0.07 -0.04 1.64 1.79 3i79A1 LEU 97 HD13 0.03 -0.02 -0.03 -0.04 0.93 0.86 3i79A1 LEU 97 HD23 0.06 -0.01 -0.01 -0.04 0.89 0.89 3i79A1 ARG 98 H -0.11 0.47 -0.16 -0.55 8.46 8.11 3i79A1 ARG 98 HA -0.07 0.03 0.41 -0.75 4.34 3.96 3i79A1 ARG 98 HB2 -0.06 0.04 0.18 -0.04 1.90 2.02 3i79A1 ARG 98 HB3 -0.04 0.02 -0.05 -0.04 1.80 1.69 3i79A1 ARG 98 HG2 -0.03 -0.01 0.03 -0.04 1.67 1.62 3i79A1 ARG 98 HG3 -0.04 0.01 0.03 -0.04 1.67 1.64 3i79A1 ARG 98 HD2 -0.03 -0.03 -0.03 -0.04 3.22 3.10 3i79A1 ARG 98 HD3 -0.02 0.02 -0.01 -0.04 3.22 3.16 3i79A1 GLU 99 H -0.14 0.48 -0.14 -0.55 8.60 8.25 3i79A1 GLU 99 HA -0.04 0.04 0.48 -0.75 4.29 4.02 3i79A1 GLU 99 HB2 0.07 0.04 0.16 -0.04 2.09 2.32 3i79A1 GLU 99 HB3 -0.17 0.07 0.13 -0.04 1.99 1.98 3i79A1 GLU 99 HG2 0.03 0.01 -0.08 -0.04 2.34 2.25 3i79A1 GLU 99 HG3 0.02 -0.04 0.09 -0.04 2.34 2.37 3i79A1 VAL 100 H -0.28 0.57 -0.20 -0.55 8.24 7.78 3i79A1 VAL 100 HA -0.18 0.00 0.39 -0.75 4.13 3.59 3i79A1 VAL 100 HB -0.44 0.11 0.15 -0.04 2.12 1.90 3i79A1 VAL 100 HG13 -0.26 -0.02 -0.21 -0.04 0.97 0.45 3i79A1 VAL 100 HG23 -1.05 0.03 -0.02 -0.04 0.95 -0.14 3i79A1 GLN 101 H -0.12 0.57 -0.12 -0.55 8.47 8.25 3i79A1 GLN 101 HA -0.03 0.01 0.42 -0.75 4.36 4.00 3i79A1 GLN 101 HB2 -0.05 -0.03 0.10 -0.04 2.15 2.14 3i79A1 GLN 101 HB3 -0.05 0.12 0.17 -0.04 2.02 2.22 3i79A1 GLN 101 HG2 -0.02 -0.06 -0.02 -0.04 2.40 2.26 3i79A1 GLN 101 HG3 -0.01 0.02 -0.25 -0.04 2.39 2.11 3i79A1 GLN 101 HE21 0.01 -0.01 0.01 -0.04 6.97 6.94 3i79A1 GLN 101 HE22 0.00 0.00 -0.03 -0.04 7.69 7.62 3i79A1 LEU 102 H -0.05 0.46 -0.20 -0.55 8.37 8.04 3i79A1 LEU 102 HA -0.01 0.02 0.52 -0.75 4.35 4.13 3i79A1 LEU 102 HB2 -0.02 -0.01 0.11 -0.04 1.64 1.67 3i79A1 LEU 102 HB3 -0.03 0.10 0.20 -0.04 1.64 1.87 3i79A1 LEU 102 HG -0.02 -0.02 -0.24 -0.04 1.64 1.32 3i79A1 LEU 102 HD13 -0.02 -0.02 0.02 -0.04 0.93 0.87 3i79A1 LEU 102 HD23 -0.03 0.02 0.01 -0.04 0.89 0.85 3i79A1 LEU 103 H -0.02 0.66 -0.01 -0.55 8.37 8.45 3i79A1 LEU 103 HA 0.02 -0.05 0.36 -0.75 4.35 3.94 3i79A1 LEU 103 HB2 -0.01 0.11 0.16 -0.04 1.64 1.86 3i79A1 LEU 103 HB3 0.03 -0.08 0.02 -0.04 1.64 1.57 3i79A1 LEU 103 HG -0.00 0.17 0.08 -0.04 1.64 1.85 3i79A1 LEU 103 HD13 0.01 -0.03 -0.11 -0.04 0.93 0.76 3i79A1 LEU 103 HD23 0.04 -0.04 -0.05 -0.04 0.89 0.81 3i79A1 LYS 104 H 0.01 0.44 -0.29 -0.55 8.42 8.02 3i79A1 LYS 104 HA 0.07 0.22 0.52 -0.75 4.32 4.38 3i79A1 LYS 104 HB2 0.03 0.09 0.08 -0.04 1.87 2.03 3i79A1 LYS 104 HB3 0.07 -0.05 0.09 -0.04 1.79 1.86 3i79A1 LYS 104 HG2 0.10 0.13 -0.19 -0.04 1.46 1.45 3i79A1 LYS 104 HG3 0.04 -0.02 -0.08 -0.04 1.46 1.36 3i79A1 LYS 104 HD2 0.05 -0.15 -0.17 -0.04 1.69 1.38 3i79A1 LYS 104 HD3 0.01 -0.00 -0.11 -0.04 1.68 1.54 3i79A1 LYS 104 HE2 0.04 -0.00 0.03 -0.04 2.99 3.02 3i79A1 LYS 104 HE3 0.08 0.22 0.10 -0.04 2.99 3.35 3i79A1 GLN 105 H 0.04 0.47 -0.41 -0.55 8.47 8.03 3i79A1 GLN 105 HA 0.06 0.09 0.76 -0.75 4.36 4.52 3i79A1 GLN 105 HB2 0.03 0.17 0.16 -0.04 2.15 2.46 3i79A1 GLN 105 HB3 0.04 -0.12 0.13 -0.04 2.02 2.03 3i79A1 GLN 105 HG2 0.03 -0.07 0.02 -0.04 2.40 2.34 3i79A1 GLN 105 HG3 0.03 0.06 -0.06 -0.04 2.39 2.38 3i79A1 GLN 105 HE21 0.01 -0.06 0.00 -0.04 6.97 6.88 3i79A1 GLN 105 HE22 0.02 -0.03 0.02 -0.04 7.69 7.66 3i79A1 LEU 106 H 0.07 0.38 -0.17 -0.55 8.37 8.10 3i79A1 LEU 106 HA 0.18 0.07 0.70 -0.75 4.35 4.55 3i79A1 LEU 106 HB2 0.11 0.09 0.09 -0.04 1.64 1.89 3i79A1 LEU 106 HB3 0.31 -0.11 -0.02 -0.04 1.64 1.79 3i79A1 LEU 106 HG 0.03 0.25 -0.10 -0.04 1.64 1.78 3i79A1 LEU 106 HD13 -0.06 -0.02 -0.08 -0.04 0.93 0.72 3i79A1 LEU 106 HD23 -0.03 0.00 -0.09 -0.04 0.89 0.74 3i79A1 ASP 107 H 0.24 0.21 0.14 -0.55 8.40 8.45 3i79A1 ASP 107 HA 0.04 0.00 0.71 -0.75 4.63 4.63 3i79A1 ASP 107 HB2 0.03 0.00 0.03 -0.04 2.71 2.73 3i79A1 ASP 107 HB3 -0.01 0.00 -0.06 -0.04 2.70 2.59 3i79A1 HIS 108 H -0.02 0.39 0.12 -0.55 8.41 8.36 3i79A1 HIS 108 HA -0.31 0.16 0.51 -0.75 4.63 4.24 3i79A1 HIS 108 HB2 -1.31 0.15 -0.13 -0.04 3.26 1.94 3i79A1 HIS 108 HB3 -0.28 -0.04 -0.03 -0.04 3.20 2.80 3i79A1 HIS 108 HD2 -0.43 0.05 0.06 -0.04 6.97 6.60 3i79A1 HIS 108 HE1 -0.04 0.02 -0.17 -0.04 7.75 7.52 3i79A1 PRO 109 HA -0.09 0.09 0.37 -0.51 4.44 4.30 3i79A1 PRO 109 HB2 -0.18 0.04 -0.02 -0.04 2.28 2.08 3i79A1 PRO 109 HB3 -0.12 0.03 0.10 -0.04 2.02 1.99 3i79A1 PRO 109 HG2 -0.32 0.06 0.07 -0.04 2.03 1.79 3i79A1 PRO 109 HG3 -0.21 0.05 0.07 -0.04 2.03 1.91 3i79A1 PRO 109 HD2 -1.51 0.11 0.17 -0.04 3.68 2.41 3i79A1 PRO 109 HD3 -0.48 0.16 0.16 -0.04 3.65 3.46 3i79A1 ASN 110 H 0.30 0.04 -0.35 -0.55 8.53 7.97 3i79A1 ASN 110 HA 0.01 0.50 1.04 -0.75 4.76 5.56 3i79A1 ASN 110 HB2 0.22 -0.10 0.10 -0.04 2.88 3.06 3i79A1 ASN 110 HB3 0.09 -0.03 0.16 -0.04 2.79 2.97 3i79A1 ASN 110 HD21 0.01 -0.09 0.00 -0.04 7.03 6.91 3i79A1 ASN 110 HD22 0.01 0.59 0.14 -0.04 7.74 8.44 3i79A1 ILE 111 H 0.09 0.53 -0.19 -0.55 8.25 8.13 3i79A1 ILE 111 HA 0.10 0.13 1.00 -0.75 4.18 4.66 3i79A1 ILE 111 HB 0.07 -0.01 0.02 -0.04 1.89 1.93 3i79A1 ILE 111 HG12 0.01 -0.19 -0.31 -0.04 1.49 0.96 3i79A1 ILE 111 HG13 -0.03 0.03 -0.10 -0.04 1.21 1.07 3i79A1 ILE 111 HG23 0.07 0.05 -0.16 -0.04 0.93 0.85 3i79A1 ILE 111 HD13 -0.10 0.03 -0.09 -0.04 0.88 0.68 3i79A1 MET 112 H 0.12 0.55 0.09 -0.55 8.47 8.68 3i79A1 MET 112 HA 0.30 -0.02 0.42 -0.75 4.52 4.47 3i79A1 MET 112 HB2 0.26 -0.01 -0.10 -0.04 2.15 2.26 3i79A1 MET 112 HB3 0.17 -0.03 0.15 -0.04 2.03 2.27 3i79A1 MET 112 HG2 0.08 0.16 -0.45 -0.04 2.63 2.38 3i79A1 MET 112 HG3 0.24 0.05 -0.05 -0.04 2.56 2.75 3i79A1 MET 112 HE3 0.10 -0.02 -0.05 -0.04 2.10 2.10 3i79A1 LYS 113 H 0.13 0.05 0.21 -0.55 8.42 8.25 3i79A1 LYS 113 HA 0.02 0.17 0.49 -0.75 4.32 4.25 3i79A1 LYS 113 HB2 0.04 0.03 0.14 -0.04 1.87 2.05 3i79A1 LYS 113 HB3 -0.21 -0.17 0.16 -0.04 1.79 1.53 3i79A1 LYS 113 HG2 0.13 -0.08 -0.06 -0.04 1.46 1.41 3i79A1 LYS 113 HG3 -0.09 0.07 -0.37 -0.04 1.46 1.02 3i79A1 LYS 113 HD2 0.07 0.10 0.12 -0.04 1.69 1.94 3i79A1 LYS 113 HD3 0.10 -0.14 0.06 -0.04 1.68 1.65 3i79A1 LYS 113 HE2 0.21 -0.16 0.01 -0.04 2.99 3.00 3i79A1 LYS 113 HE3 0.14 0.24 0.08 -0.04 2.99 3.40 3i79A1 LEU 114 H 0.02 0.30 0.16 -0.55 8.37 8.30 3i79A1 LEU 114 HA -0.03 0.05 0.79 -0.75 4.35 4.40 3i79A1 LEU 114 HB2 0.05 -0.03 0.01 -0.04 1.64 1.63 3i79A1 LEU 114 HB3 0.05 0.08 -0.03 -0.04 1.64 1.71 3i79A1 LEU 114 HG 0.11 0.04 -0.36 -0.04 1.64 1.39 3i79A1 LEU 114 HD13 0.13 0.01 -0.06 -0.04 0.93 0.97 3i79A1 LEU 114 HD23 0.05 -0.01 -0.09 -0.04 0.89 0.80 3i79A1 TYR 115 H 0.01 0.56 0.38 -0.55 8.29 8.69 3i79A1 TYR 115 HA 0.08 0.16 0.72 -0.75 4.56 4.77 3i79A1 TYR 115 HB2 0.12 0.02 0.07 -0.04 3.06 3.22 3i79A1 TYR 115 HB3 0.12 -0.05 -0.06 -0.04 2.98 2.96 3i79A1 TYR 115 HD2 0.07 0.05 -0.17 -0.04 7.15 7.06 3i79A1 TYR 115 HE2 0.03 0.02 -0.10 -0.04 6.85 6.76 3i79A1 GLU 116 H 0.25 0.40 0.31 -0.55 8.60 9.02 3i79A1 GLU 116 HA 0.14 0.25 0.90 -0.75 4.29 4.82 3i79A1 GLU 116 HB2 0.41 -0.09 -0.07 -0.04 2.09 2.30 3i79A1 GLU 116 HB3 0.12 0.00 -0.00 -0.04 1.99 2.07 3i79A1 GLU 116 HG2 0.29 -0.10 -0.50 -0.04 2.34 2.00 3i79A1 GLU 116 HG3 0.41 -0.05 -0.15 -0.04 2.34 2.51 3i79A1 PHE 117 H -0.05 0.28 0.16 -0.55 8.34 8.18 3i79A1 PHE 117 HA 0.15 0.28 0.99 -0.75 4.62 5.29 3i79A1 PHE 117 HB2 0.03 0.04 -0.18 -0.04 3.15 3.00 3i79A1 PHE 117 HB3 -0.02 -0.00 0.05 -0.04 3.06 3.04 3i79A1 PHE 117 HD2 0.05 -0.01 -0.10 -0.04 7.28 7.18 3i79A1 PHE 117 HE2 0.07 -0.03 -0.12 -0.04 7.38 7.27 3i79A1 PHE 117 HZ -0.04 -0.02 -0.08 -0.04 7.32 7.13 3i79A1 PHE 118 H -0.09 0.54 0.36 -0.55 8.34 8.60 3i79A1 PHE 118 HA -0.01 0.25 0.93 -0.75 4.62 5.04 3i79A1 PHE 118 HB2 0.05 -0.08 0.03 -0.04 3.15 3.12 3i79A1 PHE 118 HB3 0.05 -0.00 0.04 -0.04 3.06 3.10 3i79A1 PHE 118 HD2 0.14 0.13 -0.21 -0.04 7.28 7.30 3i79A1 PHE 118 HE2 0.23 -0.01 -0.27 -0.04 7.38 7.29 3i79A1 PHE 118 HZ 0.22 0.01 -0.14 -0.04 7.32 7.36 3i79A1 GLU 119 H 0.16 0.35 0.24 -0.55 8.60 8.80 3i79A1 GLU 119 HA 0.00 0.25 0.98 -0.75 4.29 4.76 3i79A1 GLU 119 HB2 0.18 -0.00 -0.02 -0.04 2.09 2.20 3i79A1 GLU 119 HB3 0.13 -0.02 0.10 -0.04 1.99 2.15 3i79A1 GLU 119 HG2 -0.05 0.01 -0.23 -0.04 2.34 2.03 3i79A1 GLU 119 HG3 -0.45 0.09 0.08 -0.04 2.34 2.02 3i79A1 ASP 120 H 0.04 0.56 0.31 -0.55 8.40 8.76 3i79A1 ASP 120 HA 0.06 0.22 0.62 -0.75 4.63 4.78 3i79A1 ASP 120 HB2 0.10 -0.07 0.26 -0.04 2.71 2.96 3i79A1 ASP 120 HB3 0.15 0.05 0.10 -0.04 2.70 2.95 3i79A1 LYS 121 H 0.04 0.14 0.18 -0.55 8.42 8.23 3i79A1 LYS 121 HA -0.04 0.12 0.30 -0.75 4.32 3.95 3i79A1 LYS 121 HB2 0.01 -0.02 0.12 -0.04 1.87 1.94 3i79A1 LYS 121 HB3 -0.02 0.07 0.08 -0.04 1.79 1.89 3i79A1 LYS 121 HG2 0.02 -0.08 0.12 -0.04 1.46 1.49 3i79A1 LYS 121 HG3 0.02 0.04 0.06 -0.04 1.46 1.54 3i79A1 LYS 121 HD2 -0.00 0.02 0.01 -0.04 1.69 1.67 3i79A1 LYS 121 HD3 0.01 0.01 0.02 -0.04 1.68 1.68 3i79A1 LYS 121 HE2 0.01 0.01 0.03 -0.04 2.99 2.99 3i79A1 LYS 121 HE3 -0.01 0.02 0.04 -0.04 2.99 3.01 3i79A1 GLY 122 H 0.03 -0.06 -0.15 -0.55 8.43 7.71 3i79A1 GLY 122 HA2 -0.27 0.20 0.71 -0.51 4.01 4.14 3i79A1 GLY 122 HA3 -0.25 0.02 0.31 -0.51 4.01 3.58 3i79A1 TYR 123 H -0.08 0.09 -0.06 -0.55 8.29 7.70 3i79A1 TYR 123 HA -0.30 0.35 1.13 -0.75 4.56 4.99 3i79A1 TYR 123 HB2 -0.55 -0.11 -0.11 -0.04 3.06 2.25 3i79A1 TYR 123 HB3 -0.76 0.11 -0.12 -0.04 2.98 2.16 3i79A1 TYR 123 HD2 -0.14 -0.07 -0.30 -0.04 7.15 6.61 3i79A1 TYR 123 HE2 -0.04 -0.13 -0.08 -0.04 6.85 6.56 3i79A1 PHE 124 H -0.10 0.58 0.37 -0.55 8.34 8.63 3i79A1 PHE 124 HA -0.16 0.25 0.99 -0.75 4.62 4.95 3i79A1 PHE 124 HB2 -0.11 -0.05 0.13 -0.04 3.15 3.09 3i79A1 PHE 124 HB3 -0.05 0.03 0.03 -0.04 3.06 3.02 3i79A1 PHE 124 HD2 0.00 0.04 0.00 -0.04 7.28 7.28 3i79A1 PHE 124 HE2 0.26 0.01 -0.04 -0.04 7.38 7.56 3i79A1 PHE 124 HZ 0.14 -0.02 -0.02 -0.04 7.32 7.37 3i79A1 TYR 125 H 0.02 0.76 0.28 -0.55 8.29 8.80 3i79A1 TYR 125 HA -0.15 0.32 1.05 -0.75 4.56 5.02 3i79A1 TYR 125 HB2 -0.11 -0.10 0.09 -0.04 3.06 2.90 3i79A1 TYR 125 HB3 -0.63 0.02 -0.13 -0.04 2.98 2.20 3i79A1 TYR 125 HD2 -0.55 0.06 -0.28 -0.04 7.15 6.33 3i79A1 TYR 125 HE2 -0.23 0.00 -0.17 -0.04 6.85 6.42 3i79A1 LEU 126 H 0.03 0.74 0.26 -0.55 8.37 8.85 3i79A1 LEU 126 HA 0.23 0.22 0.94 -0.75 4.35 4.99 3i79A1 LEU 126 HB2 0.08 -0.12 0.22 -0.04 1.64 1.78 3i79A1 LEU 126 HB3 0.15 0.06 0.04 -0.04 1.64 1.85 3i79A1 LEU 126 HG 0.07 0.04 -0.07 -0.04 1.64 1.64 3i79A1 LEU 126 HD13 0.08 0.00 -0.08 -0.04 0.93 0.90 3i79A1 LEU 126 HD23 0.38 0.01 -0.21 -0.04 0.89 1.02 3i79A1 VAL 127 H 0.21 0.71 0.27 -0.55 8.24 8.88 3i79A1 VAL 127 HA 0.06 0.14 0.76 -0.75 4.13 4.34 3i79A1 VAL 127 HB 0.26 -0.11 0.15 -0.04 2.12 2.38 3i79A1 VAL 127 HG13 0.02 0.00 -0.21 -0.04 0.97 0.74 3i79A1 VAL 127 HG23 0.24 0.02 -0.26 -0.04 0.95 0.91 3i79A1 GLY 128 H 0.01 0.72 0.39 -0.55 8.43 9.00 3i79A1 GLY 128 HA2 -0.35 0.06 0.98 -0.51 4.01 4.19 3i79A1 GLY 128 HA3 -0.12 0.10 0.39 -0.51 4.01 3.87 3i79A1 GLU 129 H -0.42 0.33 0.23 -0.55 8.60 8.20 3i79A1 GLU 129 HA -0.07 0.06 0.47 -0.75 4.29 4.00 3i79A1 GLU 129 HB2 -0.32 0.03 0.16 -0.04 2.09 1.92 3i79A1 GLU 129 HB3 -0.48 -0.04 0.06 -0.04 1.99 1.49 3i79A1 GLU 129 HG2 -0.40 0.15 -0.06 -0.04 2.34 1.98 3i79A1 GLU 129 HG3 0.02 -0.01 0.10 -0.04 2.34 2.42 3i79A1 VAL 130 H -0.16 0.19 0.16 -0.55 8.24 7.87 3i79A1 VAL 130 HA -0.20 0.11 0.69 -0.75 4.13 3.98 3i79A1 VAL 130 HB -0.05 0.02 0.04 -0.04 2.12 2.08 3i79A1 VAL 130 HG13 -0.01 0.00 -0.25 -0.04 0.97 0.66 3i79A1 VAL 130 HG23 -0.01 0.01 -0.33 -0.04 0.95 0.58 3i79A1 TYR 131 H -0.07 0.21 0.13 -0.55 8.29 8.01 3i79A1 TYR 131 HA 0.03 0.25 0.89 -0.75 4.56 4.97 3i79A1 TYR 131 HB2 0.03 -0.03 -0.04 -0.04 3.06 2.97 3i79A1 TYR 131 HB3 0.03 0.08 -0.13 -0.04 2.98 2.92 3i79A1 TYR 131 HD2 0.03 0.04 -0.06 -0.04 7.15 7.11 3i79A1 TYR 131 HE2 0.02 -0.02 -0.09 -0.04 6.85 6.72 3i79A1 THR 132 H 0.14 0.47 0.14 -0.55 8.28 8.48 3i79A1 THR 132 HA 0.07 0.19 0.75 -0.75 4.39 4.64 3i79A1 THR 132 HB 0.04 0.01 0.09 -0.04 4.32 4.42 3i79A1 THR 132 HG23 0.04 0.01 -0.18 -0.04 1.22 1.06 3i79A1 GLY 133 H 0.10 0.42 -0.18 -0.55 8.43 8.22 3i79A1 GLY 133 HA2 0.05 0.01 0.02 -0.51 4.01 3.57 3i79A1 GLY 133 HA3 0.05 0.10 -0.04 -0.51 4.01 3.62 3i79A1 GLY 134 H 0.07 0.03 -0.42 -0.55 8.43 7.56 3i79A1 GLY 134 HA2 0.05 0.03 0.20 -0.51 4.01 3.78 3i79A1 GLY 134 HA3 0.04 0.14 0.37 -0.51 4.01 4.05 3i79A1 GLU 135 H 0.03 0.10 0.12 -0.55 8.60 8.31 3i79A1 GLU 135 HA 0.02 0.28 0.62 -0.75 4.29 4.45 3i79A1 GLU 135 HB2 0.03 -0.08 0.10 -0.04 2.09 2.10 3i79A1 GLU 135 HB3 -0.01 -0.00 0.04 -0.04 1.99 1.97 3i79A1 GLU 135 HG2 -0.00 0.18 0.01 -0.04 2.34 2.49 3i79A1 GLU 135 HG3 0.02 -0.06 0.03 -0.04 2.34 2.28 3i79A1 LEU 136 H 0.03 0.79 0.31 -0.55 8.37 8.96 3i79A1 LEU 136 HA 0.09 0.08 0.26 -0.75 4.35 4.02 3i79A1 LEU 136 HB2 0.08 0.07 0.02 -0.04 1.64 1.77 3i79A1 LEU 136 HB3 0.13 -0.03 0.17 -0.04 1.64 1.87 3i79A1 LEU 136 HG 0.30 -0.03 -0.33 -0.04 1.64 1.53 3i79A1 LEU 136 HD13 0.11 0.00 -0.06 -0.04 0.93 0.95 3i79A1 LEU 136 HD23 0.22 -0.00 -0.07 -0.04 0.89 1.00 3i79A1 PHE 137 H 0.26 0.15 -0.13 -0.55 8.34 8.06 3i79A1 PHE 137 HA -0.04 0.06 0.29 -0.75 4.62 4.18 3i79A1 PHE 137 HB2 0.01 -0.02 0.00 -0.04 3.15 3.10 3i79A1 PHE 137 HB3 0.01 0.06 -0.06 -0.04 3.06 3.03 3i79A1 PHE 137 HD2 0.08 -0.04 -0.07 -0.04 7.28 7.20 3i79A1 PHE 137 HE2 0.13 0.02 -0.07 -0.04 7.38 7.43 3i79A1 PHE 137 HZ 0.05 0.06 -0.04 -0.04 7.32 7.35 3i79A1 ASP 138 H 0.12 0.16 -0.36 -0.55 8.40 7.77 3i79A1 ASP 138 HA 0.04 0.06 0.48 -0.75 4.63 4.46 3i79A1 ASP 138 HB2 0.05 0.17 0.08 -0.04 2.71 2.96 3i79A1 ASP 138 HB3 0.03 0.04 -0.01 -0.04 2.70 2.71 3i79A1 GLU 139 H 0.06 0.40 -0.18 -0.55 8.60 8.33 3i79A1 GLU 139 HA 0.02 0.08 0.58 -0.75 4.29 4.22 3i79A1 GLU 139 HB2 0.03 0.05 0.06 -0.04 2.09 2.19 3i79A1 GLU 139 HB3 0.05 0.10 0.11 -0.04 1.99 2.20 3i79A1 GLU 139 HG2 0.05 -0.06 -0.05 -0.04 2.34 2.25 3i79A1 GLU 139 HG3 0.04 0.02 -0.35 -0.04 2.34 2.01 3i79A1 ILE 140 H -0.01 0.35 -0.11 -0.55 8.25 7.93 3i79A1 ILE 140 HA -0.08 0.01 0.35 -0.75 4.18 3.72 3i79A1 ILE 140 HB -0.25 0.05 0.10 -0.04 1.89 1.75 3i79A1 ILE 140 HG12 -0.09 -0.04 -0.03 -0.04 1.49 1.29 3i79A1 ILE 140 HG13 -0.02 0.15 -0.06 -0.04 1.21 1.24 3i79A1 ILE 140 HG23 -0.65 -0.00 -0.16 -0.04 0.93 0.07 3i79A1 ILE 140 HD13 -0.29 -0.02 -0.10 -0.04 0.88 0.42 3i79A1 ILE 141 H -0.07 0.42 -0.18 -0.55 8.25 7.88 3i79A1 ILE 141 HA -0.12 0.06 0.37 -0.75 4.18 3.73 3i79A1 ILE 141 HB -0.05 -0.01 0.07 -0.04 1.89 1.86 3i79A1 ILE 141 HG12 -0.01 0.06 0.17 -0.04 1.49 1.66 3i79A1 ILE 141 HG13 -0.02 0.07 -0.09 -0.04 1.21 1.12 3i79A1 ILE 141 HG23 -0.07 0.02 -0.04 -0.04 0.93 0.80 3i79A1 ILE 141 HD13 -0.00 -0.04 -0.01 -0.04 0.88 0.79 3i79A1 SER 142 H -0.03 0.21 -0.49 -0.55 8.46 7.60 3i79A1 SER 142 HA -0.02 0.07 0.55 -0.75 4.49 4.33 3i79A1 SER 142 HB2 -0.01 -0.09 0.09 -0.04 3.95 3.91 3i79A1 SER 142 HB3 -0.01 0.00 0.09 -0.04 3.93 3.97 3i79A1 ARG 143 H -0.03 0.32 -0.36 -0.55 8.46 7.84 3i79A1 ARG 143 HA 0.01 -0.03 0.51 -0.75 4.34 4.07 3i79A1 ARG 143 HB2 0.00 0.16 0.05 -0.04 1.90 2.07 3i79A1 ARG 143 HB3 0.05 -0.09 0.13 -0.04 1.80 1.85 3i79A1 ARG 143 HG2 0.05 -0.11 0.07 -0.04 1.67 1.64 3i79A1 ARG 143 HG3 0.01 0.21 0.11 -0.04 1.67 1.96 3i79A1 ARG 143 HD2 0.05 0.04 0.09 -0.04 3.22 3.36 3i79A1 ARG 143 HD3 0.20 0.01 0.10 -0.04 3.22 3.49 3i79A1 LYS 144 H 0.01 0.03 0.21 -0.55 8.42 8.11 3i79A1 LYS 144 HA -0.01 0.23 0.76 -0.75 4.32 4.54 3i79A1 LYS 144 HB2 -0.00 0.04 0.11 -0.04 1.87 1.98 3i79A1 LYS 144 HB3 0.00 -0.06 0.05 -0.04 1.79 1.75 3i79A1 LYS 144 HG2 -0.01 -0.05 0.04 -0.04 1.46 1.40 3i79A1 LYS 144 HG3 -0.01 0.06 0.09 -0.04 1.46 1.55 3i79A1 LYS 144 HD2 -0.01 0.03 0.02 -0.04 1.69 1.69 3i79A1 LYS 144 HD3 -0.01 -0.04 0.01 -0.04 1.68 1.61 3i79A1 LYS 144 HE2 -0.01 -0.03 0.02 -0.04 2.99 2.92 3i79A1 LYS 144 HE3 -0.01 0.03 0.02 -0.04 2.99 2.99 3i79A1 ARG 145 H 0.03 0.09 0.12 -0.55 8.46 8.15 3i79A1 ARG 145 HA 0.04 0.18 0.76 -0.75 4.34 4.56 3i79A1 ARG 145 HB2 0.02 -0.06 0.02 -0.04 1.90 1.83 3i79A1 ARG 145 HB3 0.01 0.07 -0.07 -0.04 1.80 1.77 3i79A1 ARG 145 HG2 0.02 -0.06 0.04 -0.04 1.67 1.63 3i79A1 ARG 145 HG3 0.02 -0.01 -0.07 -0.04 1.67 1.57 3i79A1 ARG 145 HD2 -0.00 0.01 -0.05 -0.04 3.22 3.13 3i79A1 ARG 145 HD3 0.00 0.03 -0.03 -0.04 3.22 3.18 3i79A1 PHE 146 H 0.09 0.14 0.07 -0.55 8.34 8.09 3i79A1 PHE 146 HA -0.02 0.06 0.68 -0.75 4.62 4.58 3i79A1 PHE 146 HB2 -0.05 0.17 -0.30 -0.04 3.15 2.92 3i79A1 PHE 146 HB3 -0.07 0.02 -0.01 -0.04 3.06 2.96 3i79A1 PHE 146 HD2 -0.06 0.02 -0.05 -0.04 7.28 7.15 3i79A1 PHE 146 HE2 -0.04 0.06 -0.14 -0.04 7.38 7.23 3i79A1 PHE 146 HZ -0.00 -0.04 -0.12 -0.04 7.32 7.12 3i79A1 SER 147 H -0.49 0.11 0.21 -0.55 8.46 7.74 3i79A1 SER 147 HA -0.13 0.28 1.04 -0.75 4.49 4.92 3i79A1 SER 147 HB2 -0.05 0.08 0.13 -0.04 3.95 4.07 3i79A1 SER 147 HB3 -0.07 0.10 -0.13 -0.04 3.93 3.78 3i79A1 GLU 148 H -0.05 0.33 0.21 -0.55 8.60 8.53 3i79A1 GLU 148 HA 0.04 0.09 0.48 -0.75 4.29 4.14 3i79A1 GLU 148 HB2 -0.08 0.05 0.15 -0.04 2.09 2.16 3i79A1 GLU 148 HB3 -0.14 -0.01 0.08 -0.04 1.99 1.88 3i79A1 GLU 148 HG2 0.06 0.04 0.08 -0.04 2.34 2.47 3i79A1 GLU 148 HG3 -0.01 0.11 0.14 -0.04 2.34 2.54 3i79A1 VAL 149 H -0.03 0.10 -0.15 -0.55 8.24 7.60 3i79A1 VAL 149 HA -0.09 0.29 0.61 -0.75 4.13 4.19 3i79A1 VAL 149 HB -0.07 -0.10 0.06 -0.04 2.12 1.97 3i79A1 VAL 149 HG13 -0.08 0.08 -0.05 -0.04 0.97 0.89 3i79A1 VAL 149 HG23 0.02 0.00 0.01 -0.04 0.95 0.95 3i79A1 ASP 150 H -0.27 0.03 -0.19 -0.55 8.40 7.43 3i79A1 ASP 150 HA -0.13 0.10 0.43 -0.75 4.63 4.27 3i79A1 ASP 150 HB2 -1.07 0.08 0.18 -0.04 2.71 1.86 3i79A1 ASP 150 HB3 -0.21 0.06 0.06 -0.04 2.70 2.57 3i79A1 ALA 151 H -0.40 0.48 -0.07 -0.55 8.40 7.85 3i79A1 ALA 151 HA 0.20 0.04 0.42 -0.75 4.34 4.25 3i79A1 ALA 151 HB3 0.24 0.02 0.02 -0.04 1.41 1.66 3i79A1 ALA 152 H -0.20 0.67 -0.17 -0.55 8.40 8.15 3i79A1 ALA 152 HA -0.33 -0.05 0.35 -0.75 4.34 3.55 3i79A1 ALA 152 HB3 -1.02 0.04 -0.01 -0.04 1.41 0.38 3i79A1 ARG 153 H -0.11 0.57 -0.19 -0.55 8.46 8.17 3i79A1 ARG 153 HA -0.05 0.04 0.48 -0.75 4.34 4.06 3i79A1 ARG 153 HB2 -0.03 0.09 0.15 -0.04 1.90 2.07 3i79A1 ARG 153 HB3 -0.01 -0.03 -0.02 -0.04 1.80 1.70 3i79A1 ARG 153 HG2 -0.06 -0.03 0.04 -0.04 1.67 1.58 3i79A1 ARG 153 HG3 -0.09 0.26 0.09 -0.04 1.67 1.89 3i79A1 ARG 153 HD2 -0.04 -0.04 -0.03 -0.04 3.22 3.07 3i79A1 ARG 153 HD3 -0.03 -0.01 -0.02 -0.04 3.22 3.12 3i79A1 ILE 154 H 0.05 0.47 -0.19 -0.55 8.25 8.03 3i79A1 ILE 154 HA 0.08 0.03 0.46 -0.75 4.18 3.99 3i79A1 ILE 154 HB 0.17 0.17 0.20 -0.04 1.89 2.39 3i79A1 ILE 154 HG12 0.13 -0.04 0.00 -0.04 1.49 1.53 3i79A1 ILE 154 HG13 0.12 0.12 0.07 -0.04 1.21 1.47 3i79A1 ILE 154 HG23 0.16 -0.03 -0.18 -0.04 0.93 0.84 3i79A1 ILE 154 HD13 0.30 -0.03 -0.08 -0.04 0.88 1.03 3i79A1 ILE 155 H 0.15 0.65 -0.03 -0.55 8.25 8.47 3i79A1 ILE 155 HA 0.13 -0.02 0.36 -0.75 4.18 3.90 3i79A1 ILE 155 HB 0.35 0.08 0.06 -0.04 1.89 2.33 3i79A1 ILE 155 HG12 0.25 0.13 0.02 -0.04 1.49 1.86 3i79A1 ILE 155 HG13 0.26 -0.03 -0.04 -0.04 1.21 1.36 3i79A1 ILE 155 HG23 0.20 -0.01 -0.13 -0.04 0.93 0.95 3i79A1 ILE 155 HD13 0.14 -0.01 -0.08 -0.04 0.88 0.88 3i79A1 ARG 156 H 0.06 0.65 -0.20 -0.55 8.46 8.42 3i79A1 ARG 156 HA 0.07 -0.00 0.44 -0.75 4.34 4.09 3i79A1 ARG 156 HB2 -0.00 0.06 0.12 -0.04 1.90 2.04 3i79A1 ARG 156 HB3 0.01 0.12 0.14 -0.04 1.80 2.02 3i79A1 ARG 156 HG2 0.03 -0.05 -0.21 -0.04 1.67 1.40 3i79A1 ARG 156 HG3 0.04 -0.05 0.04 -0.04 1.67 1.66 3i79A1 ARG 156 HD2 0.01 -0.03 -0.02 -0.04 3.22 3.14 3i79A1 ARG 156 HD3 -0.01 0.06 -0.01 -0.04 3.22 3.22 3i79A1 GLN 157 H 0.05 0.45 -0.28 -0.55 8.47 8.15 3i79A1 GLN 157 HA 0.06 0.01 0.44 -0.75 4.36 4.12 3i79A1 GLN 157 HB2 0.05 0.23 0.24 -0.04 2.15 2.63 3i79A1 GLN 157 HB3 0.05 -0.05 0.06 -0.04 2.02 2.04 3i79A1 GLN 157 HG2 0.02 -0.07 0.07 -0.04 2.40 2.38 3i79A1 GLN 157 HG3 0.03 0.27 0.13 -0.04 2.39 2.77 3i79A1 GLN 157 HE21 0.02 0.15 -0.02 -0.04 6.97 7.08 3i79A1 GLN 157 HE22 0.03 0.10 -0.11 -0.04 7.69 7.67 3i79A1 VAL 158 H 0.07 0.48 -0.06 -0.55 8.24 8.19 3i79A1 VAL 158 HA 0.07 0.04 0.38 -0.75 4.13 3.86 3i79A1 VAL 158 HB 0.08 0.08 0.12 -0.04 2.12 2.36 3i79A1 VAL 158 HG13 0.05 -0.02 -0.09 -0.04 0.97 0.87 3i79A1 VAL 158 HG23 0.06 0.07 -0.01 -0.04 0.95 1.03 3i79A1 LEU 159 H 0.08 0.69 -0.16 -0.55 8.37 8.43 3i79A1 LEU 159 HA 0.04 -0.07 0.36 -0.75 4.35 3.92 3i79A1 LEU 159 HB2 0.08 0.16 0.10 -0.04 1.64 1.94 3i79A1 LEU 159 HB3 0.07 -0.02 -0.02 -0.04 1.64 1.62 3i79A1 LEU 159 HG 0.10 0.12 0.02 -0.04 1.64 1.83 3i79A1 LEU 159 HD13 0.12 -0.02 -0.22 -0.04 0.93 0.77 3i79A1 LEU 159 HD23 0.07 -0.03 -0.01 -0.04 0.89 0.89 3i79A1 SER 160 H 0.06 0.56 -0.25 -0.55 8.46 8.28 3i79A1 SER 160 HA 0.05 -0.00 0.49 -0.75 4.49 4.28 3i79A1 SER 160 HB2 0.09 0.10 0.13 -0.04 3.95 4.23 3i79A1 SER 160 HB3 0.15 0.09 0.19 -0.04 3.93 4.32 3i79A1 GLY 161 H 0.03 0.61 -0.06 -0.55 8.43 8.47 3i79A1 GLY 161 HA2 -0.62 -0.04 0.37 -0.51 4.01 3.20 3i79A1 GLY 161 HA3 -0.05 0.14 0.26 -0.51 4.01 3.84 3i79A1 ILE 162 H -0.00 0.68 -0.05 -0.55 8.25 8.33 3i79A1 ILE 162 HA -0.01 -0.01 0.38 -0.75 4.18 3.78 3i79A1 ILE 162 HB -0.04 0.07 0.13 -0.04 1.89 2.01 3i79A1 ILE 162 HG12 0.25 -0.12 0.01 -0.04 1.49 1.59 3i79A1 ILE 162 HG13 0.14 0.20 0.06 -0.04 1.21 1.57 3i79A1 ILE 162 HG23 -0.42 -0.04 -0.16 -0.04 0.93 0.28 3i79A1 ILE 162 HD13 0.06 -0.02 -0.14 -0.04 0.88 0.74 3i79A1 THR 163 H -0.08 0.82 -0.10 -0.55 8.28 8.38 3i79A1 THR 163 HA -0.04 -0.14 0.40 -0.75 4.39 3.85 3i79A1 THR 163 HB 0.01 0.18 0.15 -0.04 4.32 4.62 3i79A1 THR 163 HG23 0.05 -0.03 -0.09 -0.04 1.22 1.11 3i79A1 TYR 164 H -0.08 0.52 -0.27 -0.55 8.29 7.91 3i79A1 TYR 164 HA -0.08 0.01 0.41 -0.75 4.56 4.14 3i79A1 TYR 164 HB2 -0.29 0.01 0.12 -0.04 3.06 2.85 3i79A1 TYR 164 HB3 -0.52 0.15 0.16 -0.04 2.98 2.72 3i79A1 TYR 164 HD2 -0.10 -0.01 -0.07 -0.04 7.15 6.94 3i79A1 TYR 164 HE2 0.01 -0.02 -0.08 -0.04 6.85 6.72 3i79A1 MET 165 H -0.24 0.50 -0.07 -0.55 8.47 8.12 3i79A1 MET 165 HA -0.37 0.06 0.41 -0.75 4.52 3.86 3i79A1 MET 165 HB2 -0.65 0.02 0.12 -0.04 2.15 1.60 3i79A1 MET 165 HB3 -0.51 -0.04 -0.02 -0.04 2.03 1.42 3i79A1 MET 165 HG2 -0.49 0.21 0.02 -0.04 2.63 2.33 3i79A1 MET 165 HG3 -1.79 -0.09 -0.08 -0.04 2.56 0.56 3i79A1 MET 165 HE3 -0.17 -0.01 -0.10 -0.04 2.10 1.78 3i79A1 HIS 166 H -0.04 0.65 -0.06 -0.55 8.41 8.41 3i79A1 HIS 166 HA 0.01 0.01 0.47 -0.75 4.63 4.37 3i79A1 HIS 166 HB2 0.02 0.13 0.16 -0.04 3.26 3.53 3i79A1 HIS 166 HB3 0.03 -0.09 0.04 -0.04 3.20 3.14 3i79A1 HIS 166 HD2 0.19 0.31 0.05 -0.04 6.97 7.48 3i79A1 HIS 166 HE1 0.12 -0.01 -0.00 -0.04 7.75 7.81 3i79A1 LYS 167 H -0.03 0.49 -0.19 -0.55 8.42 8.14 3i79A1 LYS 167 HA -0.01 -0.01 0.53 -0.75 4.32 4.08 3i79A1 LYS 167 HB2 -0.15 0.23 0.16 -0.04 1.87 2.07 3i79A1 LYS 167 HB3 -0.06 -0.04 0.06 -0.04 1.79 1.71 3i79A1 LYS 167 HG2 0.01 -0.09 0.07 -0.04 1.46 1.42 3i79A1 LYS 167 HG3 0.01 0.21 0.09 -0.04 1.46 1.73 3i79A1 LYS 167 HD2 0.02 0.00 0.03 -0.04 1.69 1.69 3i79A1 LYS 167 HD3 0.04 -0.07 0.01 -0.04 1.68 1.61 3i79A1 LYS 167 HE2 0.07 0.01 -0.11 -0.04 2.99 2.92 3i79A1 LYS 167 HE3 0.08 0.04 0.02 -0.04 2.99 3.09 3i79A1 ASN 168 H -0.17 0.31 -0.42 -0.55 8.53 7.70 3i79A1 ASN 168 HA -0.10 0.13 0.74 -0.75 4.76 4.78 3i79A1 ASN 168 HB2 -0.26 0.05 0.12 -0.04 2.88 2.75 3i79A1 ASN 168 HB3 -0.13 -0.04 0.13 -0.04 2.79 2.71 3i79A1 ASN 168 HD21 -0.71 -0.06 -0.03 -0.04 7.03 6.18 3i79A1 ASN 168 HD22 -0.91 0.26 0.02 -0.04 7.74 7.06 3i79A1 LYS 169 H -0.03 0.37 -0.43 -0.55 8.42 7.77 3i79A1 LYS 169 HA -0.01 -0.01 0.29 -0.75 4.32 3.83 3i79A1 LYS 169 HB2 -0.02 0.16 0.06 -0.04 1.87 2.02 3i79A1 LYS 169 HB3 -0.03 -0.10 0.16 -0.04 1.79 1.79 3i79A1 LYS 169 HG2 -0.03 0.05 -0.36 -0.04 1.46 1.07 3i79A1 LYS 169 HG3 -0.03 -0.04 -0.07 -0.04 1.46 1.28 3i79A1 LYS 169 HD2 -0.03 -0.09 0.03 -0.04 1.69 1.56 3i79A1 LYS 169 HD3 -0.02 0.16 0.03 -0.04 1.68 1.81 3i79A1 LYS 169 HE2 -0.02 0.08 -0.00 -0.04 2.99 3.00 3i79A1 LYS 169 HE3 -0.02 -0.04 -0.00 -0.04 2.99 2.88 3i79A1 ILE 170 H 0.03 0.53 -0.15 -0.55 8.25 8.12 3i79A1 ILE 170 HA 0.08 0.15 0.85 -0.75 4.18 4.50 3i79A1 ILE 170 HB 0.00 -0.03 -0.02 -0.04 1.89 1.80 3i79A1 ILE 170 HG12 0.03 0.01 -0.10 -0.04 1.49 1.39 3i79A1 ILE 170 HG13 -0.02 0.19 -0.39 -0.04 1.21 0.95 3i79A1 ILE 170 HG23 0.27 -0.02 -0.26 -0.04 0.93 0.87 3i79A1 ILE 170 HD13 -0.03 -0.01 -0.09 -0.04 0.88 0.70 3i79A1 VAL 171 H 0.13 0.25 0.09 -0.55 8.24 8.17 3i79A1 VAL 171 HA 0.36 0.13 0.82 -0.75 4.13 4.69 3i79A1 VAL 171 HB 0.12 0.07 -0.07 -0.04 2.12 2.20 3i79A1 VAL 171 HG13 0.16 -0.02 -0.16 -0.04 0.97 0.91 3i79A1 VAL 171 HG23 0.00 0.02 -0.21 -0.04 0.95 0.72 3i79A1 HIS 172 H 0.14 0.12 0.11 -0.55 8.41 8.23 3i79A1 HIS 172 HA -0.27 -0.01 0.81 -0.75 4.63 4.41 3i79A1 HIS 172 HB2 -1.53 0.08 0.05 -0.04 3.26 1.83 3i79A1 HIS 172 HB3 -0.35 -0.09 0.09 -0.04 3.20 2.80 3i79A1 HIS 172 HD2 -0.81 0.01 -0.19 -0.04 6.97 5.94 3i79A1 HIS 172 HE1 -0.06 0.10 -0.19 -0.04 7.75 7.56 3i79A1 ARG 173 H 0.07 0.06 0.02 -0.55 8.46 8.06 3i79A1 ARG 173 HA -0.01 0.00 0.28 -0.75 4.34 3.85 3i79A1 ARG 173 HB2 0.06 -0.07 -0.47 -0.04 1.90 1.38 3i79A1 ARG 173 HB3 0.02 0.17 0.13 -0.04 1.80 2.08 3i79A1 ARG 173 HG2 -0.35 -0.07 0.04 -0.04 1.67 1.24 3i79A1 ARG 173 HG3 -0.46 0.04 -0.10 -0.04 1.67 1.10 3i79A1 ARG 173 HD2 -0.11 0.00 -0.19 -0.04 3.22 2.88 3i79A1 ARG 173 HD3 -0.36 0.02 -0.06 -0.04 3.22 2.78 3i79A1 ASP 174 H 0.39 0.17 -0.78 -0.55 8.40 7.63 3i79A1 ASP 174 HA 0.02 0.27 0.73 -0.75 4.63 4.89 3i79A1 ASP 174 HB2 0.23 -0.01 0.02 -0.04 2.71 2.91 3i79A1 ASP 174 HB3 0.05 0.02 0.08 -0.04 2.70 2.81 3i79A1 LEU 175 H -0.16 0.02 -0.32 -0.55 8.37 7.36 3i79A1 LEU 175 HA -0.69 0.06 0.43 -0.75 4.35 3.40 3i79A1 LEU 175 HB2 -0.41 -0.15 0.04 -0.04 1.64 1.07 3i79A1 LEU 175 HB3 -0.15 0.04 0.01 -0.04 1.64 1.50 3i79A1 LEU 175 HG -0.22 0.05 -0.19 -0.04 1.64 1.23 3i79A1 LEU 175 HD13 -0.40 -0.00 -0.04 -0.04 0.93 0.45 3i79A1 LEU 175 HD23 -0.05 -0.01 -0.07 -0.04 0.89 0.71 3i79A1 LYS 176 H -0.31 0.25 0.21 -0.55 8.42 8.02 3i79A1 LYS 176 HA -0.74 0.18 0.43 -0.75 4.32 3.44 3i79A1 LYS 176 HB2 -0.59 -0.01 0.04 -0.04 1.87 1.26 3i79A1 LYS 176 HB3 -0.32 0.19 -0.17 -0.04 1.79 1.46 3i79A1 LYS 176 HG2 -0.15 0.18 -0.12 -0.04 1.46 1.33 3i79A1 LYS 176 HG3 -0.17 -0.24 -0.15 -0.04 1.46 0.85 3i79A1 LYS 176 HD2 -0.01 0.01 -0.15 -0.04 1.69 1.50 3i79A1 LYS 176 HD3 0.02 0.04 -0.21 -0.04 1.68 1.50 3i79A1 LYS 176 HE2 -0.02 0.10 -0.06 -0.04 2.99 2.97 3i79A1 LYS 176 HE3 -0.04 -0.09 -0.09 -0.04 2.99 2.73 3i79A1 PRO 177 HA -0.42 0.07 0.37 -0.51 4.44 3.95 3i79A1 PRO 177 HB2 -0.65 0.04 0.05 -0.04 2.28 1.68 3i79A1 PRO 177 HB3 -1.78 -0.01 0.08 -0.04 2.02 0.27 3i79A1 PRO 177 HG2 -0.41 0.10 0.04 -0.04 2.03 1.71 3i79A1 PRO 177 HG3 -0.66 0.06 0.05 -0.04 2.03 1.44 3i79A1 PRO 177 HD2 -0.84 0.15 0.15 -0.04 3.68 3.10 3i79A1 PRO 177 HD3 -1.29 0.19 0.14 -0.04 3.65 2.65 3i79A1 GLU 178 H -0.24 0.16 -0.25 -0.55 8.60 7.73 3i79A1 GLU 178 HA -0.10 0.05 0.40 -0.75 4.29 3.89 3i79A1 GLU 178 HB2 -0.04 0.04 0.07 -0.04 2.09 2.12 3i79A1 GLU 178 HB3 -0.08 -0.00 0.04 -0.04 1.99 1.90 3i79A1 GLU 178 HG2 -0.09 -0.06 -0.10 -0.04 2.34 2.04 3i79A1 GLU 178 HG3 -0.05 0.01 -0.27 -0.04 2.34 2.00 3i79A1 ASN 179 H -0.15 0.39 -0.31 -0.55 8.53 7.91 3i79A1 ASN 179 HA 0.01 0.13 0.75 -0.75 4.76 4.89 3i79A1 ASN 179 HB2 -0.16 -0.03 0.16 -0.04 2.88 2.81 3i79A1 ASN 179 HB3 0.03 0.04 0.21 -0.04 2.79 3.03 3i79A1 ASN 179 HD21 0.09 0.02 -0.00 -0.04 7.03 7.09 3i79A1 ASN 179 HD22 -0.20 -0.10 0.10 -0.04 7.74 7.50 3i79A1 LEU 180 H -0.09 0.46 -0.31 -0.55 8.37 7.87 3i79A1 LEU 180 HA -0.01 0.18 0.84 -0.75 4.35 4.62 3i79A1 LEU 180 HB2 -0.05 -0.02 0.25 -0.04 1.64 1.78 3i79A1 LEU 180 HB3 0.01 0.00 -0.00 -0.04 1.64 1.61 3i79A1 LEU 180 HG -0.12 0.03 -0.11 -0.04 1.64 1.40 3i79A1 LEU 180 HD13 -0.01 -0.01 -0.08 -0.04 0.93 0.78 3i79A1 LEU 180 HD23 -0.02 0.02 -0.19 -0.04 0.89 0.65 3i79A1 LEU 181 H -0.01 0.63 0.18 -0.55 8.37 8.62 3i79A1 LEU 181 HA 0.02 0.22 0.84 -0.75 4.35 4.68 3i79A1 LEU 181 HB2 0.01 -0.00 -0.05 -0.04 1.64 1.55 3i79A1 LEU 181 HB3 0.07 0.01 -0.10 -0.04 1.64 1.58 3i79A1 LEU 181 HG 0.06 0.02 -0.20 -0.04 1.64 1.48 3i79A1 LEU 181 HD13 0.15 -0.01 -0.10 -0.04 0.93 0.93 3i79A1 LEU 181 HD23 0.03 0.01 -0.32 -0.04 0.89 0.57 3i79A1 LEU 182 H 0.03 0.65 0.03 -0.55 8.37 8.54 3i79A1 LEU 182 HA -0.02 0.26 0.78 -0.75 4.35 4.61 3i79A1 LEU 182 HB2 0.04 0.05 -0.10 -0.04 1.64 1.58 3i79A1 LEU 182 HB3 0.03 -0.02 -0.05 -0.04 1.64 1.55 3i79A1 LEU 182 HG 0.04 -0.08 -0.30 -0.04 1.64 1.25 3i79A1 LEU 182 HD13 0.04 0.05 -0.11 -0.04 0.93 0.87 3i79A1 LEU 182 HD23 0.04 -0.02 -0.23 -0.04 0.89 0.64 3i79A1 GLU 183 H -0.04 0.74 0.22 -0.55 8.60 8.98 3i79A1 GLU 183 HA 0.07 0.01 0.30 -0.75 4.29 3.91 3i79A1 GLU 183 HB2 0.01 -0.09 0.19 -0.04 2.09 2.16 3i79A1 GLU 183 HB3 0.08 -0.01 -0.01 -0.04 1.99 2.01 3i79A1 GLU 183 HG2 -0.25 -0.03 -0.04 -0.04 2.34 1.98 3i79A1 GLU 183 HG3 -0.12 0.11 -0.09 -0.04 2.34 2.20 3i79A1 SER 184 H 0.04 0.20 -0.10 -0.55 8.46 8.06 3i79A1 SER 184 HA 0.07 0.14 0.71 -0.75 4.49 4.64 3i79A1 SER 184 HB2 0.04 -0.03 0.10 -0.04 3.95 4.02 3i79A1 SER 184 HB3 0.06 0.10 -0.15 -0.04 3.93 3.90 3i79A1 LYS 185 H 0.04 0.15 0.05 -0.55 8.42 8.11 3i79A1 LYS 185 HA 0.03 0.22 0.46 -0.75 4.32 4.28 3i79A1 LYS 185 HB2 0.03 -0.05 0.06 -0.04 1.87 1.87 3i79A1 LYS 185 HB3 0.02 -0.01 0.03 -0.04 1.79 1.79 3i79A1 LYS 185 HG2 0.02 0.01 0.08 -0.04 1.46 1.53 3i79A1 LYS 185 HG3 0.03 0.09 0.02 -0.04 1.46 1.56 3i79A1 LYS 185 HD2 0.03 -0.02 -0.00 -0.04 1.69 1.66 3i79A1 LYS 185 HD3 0.02 -0.03 0.01 -0.04 1.68 1.63 3i79A1 LYS 185 HE2 0.02 -0.00 -0.01 -0.04 2.99 2.96 3i79A1 LYS 185 HE3 0.03 0.08 -0.01 -0.04 2.99 3.04 3i79A1 SER 186 H 0.03 -0.10 -0.52 -0.55 8.46 7.32 3i79A1 SER 186 HA 0.02 0.11 0.49 -0.75 4.49 4.35 3i79A1 SER 186 HB2 0.02 0.02 0.08 -0.04 3.95 4.02 3i79A1 SER 186 HB3 0.02 -0.03 0.02 -0.04 3.93 3.90 3i79A1 LYS 187 H 0.02 0.09 0.10 -0.55 8.42 8.07 3i79A1 LYS 187 HA 0.02 0.14 0.63 -0.75 4.32 4.36 3i79A1 LYS 187 HB2 0.01 -0.02 0.10 -0.04 1.87 1.92 3i79A1 LYS 187 HB3 0.02 0.01 -0.02 -0.04 1.79 1.76 3i79A1 LYS 187 HG2 0.02 0.05 0.03 -0.04 1.46 1.52 3i79A1 LYS 187 HG3 0.01 0.01 0.01 -0.04 1.46 1.45 3i79A1 LYS 187 HD2 0.01 -0.01 0.01 -0.04 1.69 1.66 3i79A1 LYS 187 HD3 0.01 -0.01 0.01 -0.04 1.68 1.65 3i79A1 LYS 187 HE2 0.02 0.02 0.01 -0.04 2.99 3.00 3i79A1 LYS 187 HE3 0.01 0.03 0.01 -0.04 2.99 2.99 3i79A1 ASP 188 H 0.03 0.14 0.12 -0.55 8.40 8.14 3i79A1 ASP 188 HA 0.03 0.03 0.29 -0.75 4.63 4.23 3i79A1 ASP 188 HB2 0.01 -0.06 -0.08 -0.04 2.71 2.54 3i79A1 ASP 188 HB3 0.01 0.12 0.00 -0.04 2.70 2.79 3i79A1 ALA 189 H 0.03 0.10 -0.31 -0.55 8.40 7.67 3i79A1 ALA 189 HA 0.01 0.05 0.21 -0.75 4.34 3.87 3i79A1 ALA 189 HB3 0.02 -0.03 -0.03 -0.04 1.41 1.34 3i79A1 ASN 190 H 0.00 0.04 0.15 -0.55 8.53 8.18 3i79A1 ASN 190 HA -0.01 0.11 0.57 -0.75 4.76 4.68 3i79A1 ASN 190 HB2 -0.01 0.02 0.12 -0.04 2.88 2.97 3i79A1 ASN 190 HB3 -0.03 -0.11 0.13 -0.04 2.79 2.75 3i79A1 ASN 190 HD21 -0.06 0.86 0.07 -0.04 7.03 7.85 3i79A1 ASN 190 HD22 -0.08 -0.19 -0.11 -0.04 7.74 7.32 3i79A1 ILE 191 H -0.01 0.13 0.17 -0.55 8.25 8.00 3i79A1 ILE 191 HA -0.03 0.25 0.73 -0.75 4.18 4.37 3i79A1 ILE 191 HB 0.02 -0.06 0.10 -0.04 1.89 1.92 3i79A1 ILE 191 HG12 0.03 0.01 -0.15 -0.04 1.49 1.34 3i79A1 ILE 191 HG13 0.03 0.07 -0.08 -0.04 1.21 1.19 3i79A1 ILE 191 HG23 0.02 -0.01 -0.26 -0.04 0.93 0.64 3i79A1 ILE 191 HD13 0.07 -0.01 0.01 -0.04 0.88 0.91 3i79A1 ARG 192 H -0.12 0.84 0.27 -0.55 8.46 8.89 3i79A1 ARG 192 HA -0.09 0.14 0.63 -0.75 4.34 4.26 3i79A1 ARG 192 HB2 -0.55 -0.04 -0.06 -0.04 1.90 1.21 3i79A1 ARG 192 HB3 -0.40 -0.04 -0.26 -0.04 1.80 1.05 3i79A1 ARG 192 HG2 -0.39 0.00 -0.45 -0.04 1.67 0.78 3i79A1 ARG 192 HG3 -1.58 -0.06 -0.20 -0.04 1.67 -0.22 3i79A1 ARG 192 HD2 -0.25 -0.07 -0.39 -0.04 3.22 2.47 3i79A1 ARG 192 HD3 -0.15 0.02 -0.34 -0.04 3.22 2.71 3i79A1 ILE 193 H 0.06 0.70 0.15 -0.55 8.25 8.61 3i79A1 ILE 193 HA 0.07 0.27 0.85 -0.75 4.18 4.62 3i79A1 ILE 193 HB 0.30 -0.04 0.20 -0.04 1.89 2.31 3i79A1 ILE 193 HG12 0.08 -0.04 -0.01 -0.04 1.49 1.47 3i79A1 ILE 193 HG13 0.10 0.14 0.08 -0.04 1.21 1.49 3i79A1 ILE 193 HG23 0.23 -0.01 -0.11 -0.04 0.93 1.00 3i79A1 ILE 193 HD13 0.22 -0.03 0.03 -0.04 0.88 1.06 3i79A1 ILE 194 H 0.12 0.69 0.39 -0.55 8.25 8.90 3i79A1 ILE 194 HA 0.17 0.13 0.91 -0.75 4.18 4.64 3i79A1 ILE 194 HB 0.12 -0.06 0.08 -0.04 1.89 1.99 3i79A1 ILE 194 HG12 0.08 0.13 0.15 -0.04 1.49 1.81 3i79A1 ILE 194 HG13 0.11 -0.05 -0.14 -0.04 1.21 1.09 3i79A1 ILE 194 HG23 0.15 0.04 -0.14 -0.04 0.93 0.93 3i79A1 ILE 194 HD13 0.07 0.02 -0.04 -0.04 0.88 0.88 3i79A1 ASP 195 H 0.12 0.19 0.10 -0.55 8.40 8.27 3i79A1 ASP 195 HA 0.06 0.07 0.25 -0.75 4.63 4.26 3i79A1 ASP 195 HB2 0.17 0.24 -0.08 -0.04 2.71 3.00 3i79A1 ASP 195 HB3 0.02 -0.08 0.17 -0.04 2.70 2.77 3i79A1 PHE 196 H 0.20 0.12 -0.32 -0.55 8.34 7.79 3i79A1 PHE 196 HA -0.39 -0.06 0.40 -0.75 4.62 3.82 3i79A1 PHE 196 HB2 0.05 0.04 -0.00 -0.04 3.15 3.20 3i79A1 PHE 196 HB3 0.02 0.07 -0.15 -0.04 3.06 2.97 3i79A1 PHE 196 HD2 0.12 0.06 -0.30 -0.04 7.28 7.11 3i79A1 PHE 196 HE2 0.14 0.05 -0.14 -0.04 7.38 7.39 3i79A1 PHE 196 HZ 0.01 -0.05 -0.01 -0.04 7.32 7.24 3i79A1 GLY 197 H -0.11 0.18 0.29 -0.55 8.43 8.24 3i79A1 GLY 197 HA2 0.06 0.09 0.37 -0.51 4.01 4.03 3i79A1 GLY 197 HA3 0.11 0.13 0.29 -0.51 4.01 4.03 3i79A1 LEU 198 H -0.03 0.34 -0.25 -0.55 8.37 7.89 3i79A1 LEU 198 HA 0.12 0.13 0.58 -0.75 4.35 4.42 3i79A1 LEU 198 HB2 0.09 0.09 0.08 -0.04 1.64 1.86 3i79A1 LEU 198 HB3 -0.08 0.02 -0.13 -0.04 1.64 1.40 3i79A1 LEU 198 HG 0.06 -0.00 -0.07 -0.04 1.64 1.59 3i79A1 LEU 198 HD13 0.07 -0.00 -0.26 -0.04 0.93 0.70 3i79A1 LEU 198 HD23 0.14 -0.01 -0.07 -0.04 0.89 0.91 3i79A1 SER 199 H 0.04 0.15 0.05 -0.55 8.46 8.15 3i79A1 SER 199 HA 0.20 0.13 0.31 -0.75 4.49 4.38 3i79A1 SER 199 HB2 0.08 0.01 -0.03 -0.04 3.95 3.97 3i79A1 SER 199 HB3 0.11 0.02 0.15 -0.04 3.93 4.17 3i79A1 THR 200 H -0.08 0.07 -0.54 -0.55 8.28 7.18 3i79A1 THR 200 HA -0.11 0.06 0.23 -0.75 4.39 3.82 3i79A1 THR 200 HB -0.72 0.09 -0.07 -0.04 4.32 3.58 3i79A1 THR 200 HG23 -0.29 -0.00 -0.01 -0.04 1.22 0.87 3i79A1 HIS 201 H -0.24 0.48 -0.28 -0.55 8.41 7.84 3i79A1 HIS 201 HA -0.32 0.11 0.73 -0.75 4.63 4.39 3i79A1 HIS 201 HB2 -0.81 0.10 0.03 -0.04 3.26 2.54 3i79A1 HIS 201 HB3 -0.79 -0.09 0.07 -0.04 3.20 2.35 3i79A1 HIS 201 HD2 -0.16 0.27 0.07 -0.04 6.97 7.10 3i79A1 HIS 201 HE1 -0.13 -0.02 -0.30 -0.04 7.75 7.26 3i79A1 PHE 202 H -0.17 0.40 -0.09 -0.55 8.34 7.93 3i79A1 PHE 202 HA -0.09 0.16 0.94 -0.75 4.62 4.87 3i79A1 PHE 202 HB2 -1.22 -0.05 -0.12 -0.04 3.15 1.72 3i79A1 PHE 202 HB3 -0.37 0.06 -0.14 -0.04 3.06 2.57 3i79A1 PHE 202 HD2 -0.29 0.07 -0.18 -0.04 7.28 6.85 3i79A1 PHE 202 HE2 -0.24 -0.01 -0.10 -0.04 7.38 6.99 3i79A1 PHE 202 HZ -0.80 -0.03 -0.09 -0.04 7.32 6.35 3i79A1 GLU 203 H 0.16 0.47 0.13 -0.55 8.60 8.81 3i79A1 GLU 203 HA 0.15 0.06 0.58 -0.75 4.29 4.33 3i79A1 GLU 203 HB2 0.08 0.00 -0.00 -0.04 2.09 2.13 3i79A1 GLU 203 HB3 0.12 -0.02 0.06 -0.04 1.99 2.11 3i79A1 GLU 203 HG2 0.08 0.15 -0.08 -0.04 2.34 2.44 3i79A1 GLU 203 HG3 0.07 -0.03 0.03 -0.04 2.34 2.37 3i79A1 ALA 204 H 0.17 0.10 0.13 -0.55 8.40 8.26 3i79A1 ALA 204 HA 0.14 -0.02 0.31 -0.75 4.34 4.02 3i79A1 ALA 204 HB3 0.01 0.01 0.05 -0.04 1.41 1.44 3i79A1 SER 205 H -0.08 0.02 0.14 -0.55 8.46 7.99 3i79A1 SER 205 HA 0.03 0.16 0.55 -0.75 4.49 4.48 3i79A1 SER 205 HB2 -0.02 0.06 0.15 -0.04 3.95 4.10 3i79A1 SER 205 HB3 -0.06 -0.01 0.09 -0.04 3.93 3.91 3i79A1 LYS 206 H 0.01 0.16 0.18 -0.55 8.42 8.22 3i79A1 LYS 206 HA -0.00 0.21 0.75 -0.75 4.32 4.53 3i79A1 LYS 206 HB2 0.01 -0.01 0.07 -0.04 1.87 1.90 3i79A1 LYS 206 HB3 0.00 -0.02 0.14 -0.04 1.79 1.88 3i79A1 LYS 206 HG2 0.01 0.04 -0.07 -0.04 1.46 1.39 3i79A1 LYS 206 HG3 0.02 0.08 -0.10 -0.04 1.46 1.42 3i79A1 LYS 206 HD2 0.01 -0.01 0.01 -0.04 1.69 1.65 3i79A1 LYS 206 HD3 0.01 -0.03 0.00 -0.04 1.68 1.62 3i79A1 LYS 206 HE2 0.02 0.02 -0.04 -0.04 2.99 2.94 3i79A1 LYS 206 HE3 0.03 0.05 -0.03 -0.04 2.99 2.99 3i79A1 LYS 207 H -0.00 0.03 -0.04 -0.55 8.42 7.86 3i79A1 LYS 207 HA -0.00 0.15 0.70 -0.75 4.32 4.42 3i79A1 LYS 207 HB2 -0.01 -0.03 0.13 -0.04 1.87 1.91 3i79A1 LYS 207 HB3 -0.00 -0.01 0.06 -0.04 1.79 1.79 3i79A1 LYS 207 HG2 -0.00 0.07 0.04 -0.04 1.46 1.54 3i79A1 LYS 207 HG3 0.00 -0.06 0.05 -0.04 1.46 1.41 3i79A1 LYS 207 HD2 0.00 0.09 0.05 -0.04 1.69 1.78 3i79A1 LYS 207 HD3 0.00 -0.02 0.06 -0.04 1.68 1.68 3i79A1 LYS 207 HE2 -0.00 -0.07 0.00 -0.04 2.99 2.88 3i79A1 LYS 207 HE3 -0.00 0.03 0.02 -0.04 2.99 3.00 3i79A1 MET 208 H 0.00 0.24 0.17 -0.55 8.47 8.34 3i79A1 MET 208 HA -0.00 0.06 0.16 -0.75 4.52 3.99 3i79A1 MET 208 HB2 0.01 0.05 0.12 -0.04 2.15 2.29 3i79A1 MET 208 HB3 0.02 0.03 0.09 -0.04 2.03 2.13 3i79A1 MET 208 HG2 0.03 0.24 -0.14 -0.04 2.63 2.71 3i79A1 MET 208 HG3 0.02 -0.02 -0.13 -0.04 2.56 2.39 3i79A1 MET 208 HE3 0.01 -0.01 -0.00 -0.04 2.10 2.06 3i79A1 LYS 209 H 0.00 0.07 -0.23 -0.55 8.42 7.71 3i79A1 LYS 209 HA 0.01 0.11 0.42 -0.75 4.32 4.10 3i79A1 LYS 209 HB2 0.01 0.03 -0.04 -0.04 1.87 1.83 3i79A1 LYS 209 HB3 0.01 0.02 0.02 -0.04 1.79 1.80 3i79A1 LYS 209 HG2 -0.00 -0.13 -0.10 -0.04 1.46 1.19 3i79A1 LYS 209 HG3 -0.00 0.05 -0.26 -0.04 1.46 1.20 3i79A1 LYS 209 HD2 0.00 0.04 -0.05 -0.04 1.69 1.64 3i79A1 LYS 209 HD3 -0.00 0.00 -0.01 -0.04 1.68 1.63 3i79A1 LYS 209 HE2 -0.00 -0.01 -0.05 -0.04 2.99 2.89 3i79A1 LYS 209 HE3 -0.00 -0.00 -0.07 -0.04 2.99 2.88 3i79A1 ASP 210 H -0.02 0.34 -0.39 -0.55 8.40 7.79 3i79A1 ASP 210 HA -0.04 0.16 0.73 -0.75 4.63 4.73 3i79A1 ASP 210 HB2 -0.05 0.12 0.04 -0.04 2.71 2.77 3i79A1 ASP 210 HB3 -0.09 -0.06 0.06 -0.04 2.70 2.57 3i79A1 LYS 211 H -0.02 0.19 -0.13 -0.55 8.42 7.90 3i79A1 LYS 211 HA -0.04 0.12 0.44 -0.75 4.32 4.08 3i79A1 LYS 211 HB2 -0.01 0.01 -0.02 -0.04 1.87 1.81 3i79A1 LYS 211 HB3 -0.02 -0.10 0.07 -0.04 1.79 1.70 3i79A1 LYS 211 HG2 -0.04 0.06 -0.10 -0.04 1.46 1.34 3i79A1 LYS 211 HG3 -0.02 0.05 -0.33 -0.04 1.46 1.12 3i79A1 LYS 211 HD2 -0.02 -0.07 -0.06 -0.04 1.69 1.50 3i79A1 LYS 211 HD3 -0.01 0.11 -0.04 -0.04 1.68 1.70 3i79A1 LYS 211 HE2 -0.01 0.03 -0.51 -0.04 2.99 2.46 3i79A1 LYS 211 HE3 -0.01 -0.06 -0.14 -0.04 2.99 2.75 3i79A1 ILE 212 H -0.00 0.20 -0.51 -0.55 8.25 7.38 3i79A1 ILE 212 HA 0.01 0.01 0.28 -0.75 4.18 3.72 3i79A1 ILE 212 HB 0.01 0.05 0.04 -0.04 1.89 1.95 3i79A1 ILE 212 HG12 0.01 0.21 0.03 -0.04 1.49 1.70 3i79A1 ILE 212 HG13 0.01 -0.05 -0.06 -0.04 1.21 1.07 3i79A1 ILE 212 HG23 0.02 -0.01 -0.18 -0.04 0.93 0.72 3i79A1 ILE 212 HD13 0.02 -0.03 -0.11 -0.04 0.88 0.71 3i79A1 GLY 213 H 0.05 0.15 0.18 -0.55 8.43 8.26 3i79A1 GLY 213 HA2 0.39 -0.01 0.37 -0.51 4.01 4.25 3i79A1 GLY 213 HA3 0.25 0.15 0.60 -0.51 4.01 4.50 3i79A1 THR 214 H 0.04 0.59 -0.35 -0.55 8.28 8.01 3i79A1 THR 214 HA 0.19 0.04 0.07 -0.75 4.39 3.93 3i79A1 THR 214 HB 0.01 -0.03 -0.02 -0.04 4.32 4.24 3i79A1 THR 214 HG23 -0.00 0.02 -0.13 -0.04 1.22 1.07 3i79A1 ALA 215 H -0.13 0.08 -0.19 -0.55 8.40 7.62 3i79A1 ALA 215 HA -0.09 0.08 0.23 -0.75 4.34 3.81 3i79A1 ALA 215 HB3 -0.22 -0.00 0.02 -0.04 1.41 1.16 3i79A1 TYR 216 H -0.33 0.20 -0.23 -0.55 8.29 7.38 3i79A1 TYR 216 HA -0.09 0.14 0.37 -0.75 4.56 4.23 3i79A1 TYR 216 HB2 -1.28 0.06 0.03 -0.04 3.06 1.83 3i79A1 TYR 216 HB3 -0.47 -0.03 0.06 -0.04 2.98 2.50 3i79A1 TYR 216 HD2 -0.01 0.26 0.11 -0.04 7.15 7.47 3i79A1 TYR 216 HE2 0.09 -0.06 0.05 -0.04 6.85 6.90 3i79A1 TYR 217 H 0.06 0.31 -0.34 -0.55 8.29 7.78 3i79A1 TYR 217 HA 0.21 0.13 0.51 -0.75 4.56 4.65 3i79A1 TYR 217 HB2 0.07 0.07 -0.00 -0.04 3.06 3.16 3i79A1 TYR 217 HB3 0.08 0.03 0.13 -0.04 2.98 3.18 3i79A1 TYR 217 HD2 0.11 0.08 -0.07 -0.04 7.15 7.23 3i79A1 TYR 217 HE2 0.16 -0.01 -0.06 -0.04 6.85 6.90 3i79A1 ILE 218 H 0.08 0.19 -0.12 -0.55 8.25 7.85 3i79A1 ILE 218 HA 0.01 0.02 0.44 -0.75 4.18 3.88 3i79A1 ILE 218 HB -0.03 0.03 0.04 -0.04 1.89 1.88 3i79A1 ILE 218 HG12 -0.22 0.12 -0.15 -0.04 1.49 1.20 3i79A1 ILE 218 HG13 -0.15 -0.03 0.07 -0.04 1.21 1.06 3i79A1 ILE 218 HG23 -0.12 0.03 -0.05 -0.04 0.93 0.75 3i79A1 ILE 218 HD13 -0.13 -0.01 -0.11 -0.04 0.88 0.58 3i79A1 ALA 219 H -0.20 0.05 0.23 -0.55 8.40 7.93 3i79A1 ALA 219 HA -1.67 0.26 0.54 -0.75 4.34 2.70 3i79A1 ALA 219 HB3 -0.40 -0.00 0.21 -0.04 1.41 1.18 3i79A1 PRO 220 HA -0.52 0.07 0.29 -0.51 4.44 3.77 3i79A1 PRO 220 HB2 -0.84 -0.00 0.01 -0.04 2.28 1.40 3i79A1 PRO 220 HB3 -0.40 0.13 0.03 -0.04 2.02 1.74 3i79A1 PRO 220 HG2 -1.37 0.07 0.09 -0.04 2.03 0.78 3i79A1 PRO 220 HG3 -0.85 0.27 0.06 -0.04 2.03 1.47 3i79A1 PRO 220 HD2 -1.74 0.06 0.22 -0.04 3.68 2.18 3i79A1 PRO 220 HD3 -2.86 0.21 0.24 -0.04 3.65 1.20 3i79A1 GLU 221 H -0.52 0.15 -0.18 -0.55 8.60 7.49 3i79A1 GLU 221 HA -0.11 0.09 0.40 -0.75 4.29 3.92 3i79A1 GLU 221 HB2 -0.05 0.32 0.20 -0.04 2.09 2.51 3i79A1 GLU 221 HB3 -0.21 0.06 0.15 -0.04 1.99 1.94 3i79A1 GLU 221 HG2 -0.10 -0.04 -0.13 -0.04 2.34 2.04 3i79A1 GLU 221 HG3 -0.02 -0.08 0.11 -0.04 2.34 2.31 3i79A1 VAL 222 H -0.31 0.21 -0.36 -0.55 8.24 7.23 3i79A1 VAL 222 HA -0.25 0.03 0.35 -0.75 4.13 3.51 3i79A1 VAL 222 HB -0.31 0.23 0.09 -0.04 2.12 2.09 3i79A1 VAL 222 HG13 -0.38 0.02 -0.13 -0.04 0.97 0.44 3i79A1 VAL 222 HG23 -0.52 -0.03 0.04 -0.04 0.95 0.40 3i79A1 LEU 223 H -0.32 0.30 -0.24 -0.55 8.37 7.55 3i79A1 LEU 223 HA -0.17 0.01 0.41 -0.75 4.35 3.84 3i79A1 LEU 223 HB2 -0.59 0.25 0.12 -0.04 1.64 1.37 3i79A1 LEU 223 HB3 -0.30 -0.06 0.01 -0.04 1.64 1.25 3i79A1 LEU 223 HG -0.30 0.05 -0.06 -0.04 1.64 1.29 3i79A1 LEU 223 HD13 -0.26 -0.01 -0.02 -0.04 0.93 0.59 3i79A1 LEU 223 HD23 -0.15 -0.02 -0.04 -0.04 0.89 0.63 3i79A1 HIS 224 H -0.19 0.20 -0.38 -0.55 8.41 7.49 3i79A1 HIS 224 HA -0.03 0.13 0.53 -0.75 4.63 4.51 3i79A1 HIS 224 HB2 -0.05 0.01 0.08 -0.04 3.26 3.27 3i79A1 HIS 224 HB3 -0.02 -0.06 0.10 -0.04 3.20 3.18 3i79A1 HIS 224 HD2 -0.05 -0.05 -0.09 -0.04 6.97 6.74 3i79A1 HIS 224 HE1 -0.01 -0.03 -0.04 -0.04 7.75 7.62 3i79A1 GLY 225 H 0.05 0.35 -0.24 -0.55 8.43 8.05 3i79A1 GLY 225 HA2 0.10 0.04 0.25 -0.51 4.01 3.89 3i79A1 GLY 225 HA3 0.06 0.15 0.65 -0.51 4.01 4.36 3i79A1 THR 226 H 0.07 0.18 -0.18 -0.55 8.28 7.80 3i79A1 THR 226 HA -0.03 0.16 0.89 -0.75 4.39 4.66 3i79A1 THR 226 HB 0.01 -0.02 0.16 -0.04 4.32 4.43 3i79A1 THR 226 HG23 -0.03 -0.02 -0.11 -0.04 1.22 1.02 3i79A1 TYR 227 H -0.23 0.35 0.13 -0.55 8.29 7.98 3i79A1 TYR 227 HA -0.07 0.10 0.73 -0.75 4.56 4.57 3i79A1 TYR 227 HB2 -0.07 -0.10 0.02 -0.04 3.06 2.87 3i79A1 TYR 227 HB3 -0.09 0.06 -0.54 -0.04 2.98 2.37 3i79A1 TYR 227 HD2 -0.05 0.01 -0.27 -0.04 7.15 6.80 3i79A1 TYR 227 HE2 -0.04 0.01 -0.10 -0.04 6.85 6.68 3i79A1 ASP 228 H 0.09 0.13 0.16 -0.55 8.40 8.23 3i79A1 ASP 228 HA -0.09 0.25 0.59 -0.75 4.63 4.63 3i79A1 ASP 228 HB2 -0.06 -0.08 0.19 -0.04 2.71 2.72 3i79A1 ASP 228 HB3 -0.07 0.18 -0.06 -0.04 2.70 2.71 3i79A1 GLU 229 H -0.10 0.27 0.13 -0.55 8.60 8.36 3i79A1 GLU 229 HA -0.09 0.01 0.36 -0.75 4.29 3.82 3i79A1 GLU 229 HB2 -1.48 0.02 0.12 -0.04 2.09 0.71 3i79A1 GLU 229 HB3 -0.33 0.10 0.10 -0.04 1.99 1.83 3i79A1 GLU 229 HG2 -0.25 -0.02 -0.20 -0.04 2.34 1.83 3i79A1 GLU 229 HG3 -0.36 0.08 0.01 -0.04 2.34 2.04 3i79A1 LYS 230 H -0.01 0.11 -0.33 -0.55 8.42 7.63 3i79A1 LYS 230 HA 0.11 0.05 0.44 -0.75 4.32 4.17 3i79A1 LYS 230 HB2 0.04 -0.07 0.02 -0.04 1.87 1.82 3i79A1 LYS 230 HB3 0.09 0.13 0.08 -0.04 1.79 2.06 3i79A1 LYS 230 HG2 0.03 -0.16 -0.00 -0.04 1.46 1.28 3i79A1 LYS 230 HG3 0.05 0.19 -0.05 -0.04 1.46 1.61 3i79A1 LYS 230 HD2 0.09 0.19 -0.13 -0.04 1.69 1.81 3i79A1 LYS 230 HD3 0.10 -0.21 -0.02 -0.04 1.68 1.52 3i79A1 LYS 230 HE2 0.08 -0.14 -0.21 -0.04 2.99 2.68 3i79A1 LYS 230 HE3 0.05 -0.15 -0.03 -0.04 2.99 2.82 3i79A1 CYS 231 H 0.08 0.48 -0.26 -0.55 8.50 8.25 3i79A1 CYS 231 HA 0.06 0.12 0.54 -0.75 4.58 4.55 3i79A1 CYS 231 HB2 -0.08 -0.01 0.18 -0.04 2.97 3.02 3i79A1 CYS 231 HB3 0.01 -0.00 0.16 -0.04 2.97 3.09 3i79A1 ASP 232 H 0.17 0.46 -0.13 -0.55 8.40 8.35 3i79A1 ASP 232 HA 0.10 0.03 0.52 -0.75 4.63 4.53 3i79A1 ASP 232 HB2 0.43 0.21 0.16 -0.04 2.71 3.46 3i79A1 ASP 232 HB3 0.17 0.02 0.06 -0.04 2.70 2.91 3i79A1 VAL 233 H 0.21 0.25 -0.20 -0.55 8.24 7.94 3i79A1 VAL 233 HA 0.12 -0.01 0.54 -0.75 4.13 4.03 3i79A1 VAL 233 HB 0.17 0.23 0.20 -0.04 2.12 2.67 3i79A1 VAL 233 HG13 0.10 0.09 -0.07 -0.04 0.97 1.04 3i79A1 VAL 233 HG23 0.18 -0.01 0.00 -0.04 0.95 1.08 3i79A1 TRP 234 H 0.31 0.31 -0.02 -0.55 7.97 8.02 3i79A1 TRP 234 HA 0.02 0.30 0.46 -0.75 4.62 4.64 3i79A1 TRP 234 HB2 -0.02 0.07 0.20 -0.04 3.23 3.43 3i79A1 TRP 234 HB3 -0.02 0.03 0.25 -0.04 3.23 3.45 3i79A1 TRP 234 HD1 -0.00 0.14 -0.44 -0.04 7.22 6.87 3i79A1 TRP 234 HE1 -0.10 0.12 -0.21 -0.04 10.20 9.97 3i79A1 TRP 234 HE3 -0.03 0.13 -0.03 -0.04 7.59 7.61 3i79A1 TRP 234 HZ2 -0.81 0.01 0.00 -0.04 7.44 6.60 3i79A1 TRP 234 HZ3 0.05 0.05 -0.56 -0.04 7.13 6.62 3i79A1 TRP 234 HH2 0.07 0.08 0.03 -0.04 7.19 7.32 3i79A1 SER 235 H 0.30 0.38 -0.09 -0.55 8.46 8.50 3i79A1 SER 235 HA 0.30 0.19 0.39 -0.75 4.49 4.61 3i79A1 SER 235 HB2 0.07 -0.11 0.11 -0.04 3.95 3.98 3i79A1 SER 235 HB3 0.08 0.11 0.03 -0.04 3.93 4.12 3i79A1 THR 236 H 0.08 0.42 -0.33 -0.55 8.28 7.91 3i79A1 THR 236 HA 0.04 -0.04 0.43 -0.75 4.39 4.07 3i79A1 THR 236 HB 0.06 0.14 0.09 -0.04 4.32 4.57 3i79A1 THR 236 HG23 0.07 -0.03 -0.08 -0.04 1.22 1.13 3i79A1 GLY 237 H -0.02 0.70 -0.12 -0.55 8.43 8.44 3i79A1 GLY 237 HA2 -0.07 -0.08 0.47 -0.51 4.01 3.81 3i79A1 GLY 237 HA3 -0.19 0.15 0.23 -0.51 4.01 3.69 3i79A1 VAL 238 H -0.11 0.57 -0.18 -0.55 8.24 7.97 3i79A1 VAL 238 HA -0.16 0.02 0.41 -0.75 4.13 3.64 3i79A1 VAL 238 HB 0.23 0.13 0.15 -0.04 2.12 2.59 3i79A1 VAL 238 HG13 0.03 -0.00 -0.14 -0.04 0.97 0.82 3i79A1 VAL 238 HG23 -0.09 0.07 0.01 -0.04 0.95 0.91 3i79A1 ILE 239 H 0.12 0.54 -0.12 -0.55 8.25 8.24 3i79A1 ILE 239 HA 0.26 -0.01 0.35 -0.75 4.18 4.03 3i79A1 ILE 239 HB 0.08 0.13 0.12 -0.04 1.89 2.18 3i79A1 ILE 239 HG12 -0.10 -0.09 -0.04 -0.04 1.49 1.22 3i79A1 ILE 239 HG13 0.06 0.35 0.02 -0.04 1.21 1.61 3i79A1 ILE 239 HG23 0.17 -0.03 -0.15 -0.04 0.93 0.88 3i79A1 ILE 239 HD13 -0.15 -0.05 -0.27 -0.04 0.88 0.37 3i79A1 LEU 240 H 0.08 0.68 -0.17 -0.55 8.37 8.41 3i79A1 LEU 240 HA 0.11 -0.04 0.43 -0.75 4.35 4.09 3i79A1 LEU 240 HB2 0.05 -0.00 0.06 -0.04 1.64 1.71 3i79A1 LEU 240 HB3 -0.01 0.17 0.13 -0.04 1.64 1.89 3i79A1 LEU 240 HG -0.15 0.02 -0.27 -0.04 1.64 1.20 3i79A1 LEU 240 HD13 -0.13 -0.04 -0.04 -0.04 0.93 0.69 3i79A1 LEU 240 HD23 -0.36 -0.01 -0.08 -0.04 0.89 0.40 3i79A1 TYR 241 H 0.15 0.64 -0.19 -0.55 8.29 8.34 3i79A1 TYR 241 HA 0.33 -0.05 0.39 -0.75 4.56 4.48 3i79A1 TYR 241 HB2 -0.09 0.07 0.11 -0.04 3.06 3.11 3i79A1 TYR 241 HB3 -0.07 0.18 0.17 -0.04 2.98 3.22 3i79A1 TYR 241 HD2 -0.10 0.10 -0.18 -0.04 7.15 6.93 3i79A1 TYR 241 HE2 -0.33 0.01 -0.20 -0.04 6.85 6.29 3i79A1 ILE 242 H 0.17 0.48 -0.26 -0.55 8.25 8.09 3i79A1 ILE 242 HA -0.04 0.04 0.35 -0.75 4.18 3.77 3i79A1 ILE 242 HB 0.18 0.11 0.06 -0.04 1.89 2.20 3i79A1 ILE 242 HG12 -0.25 -0.06 -0.57 -0.04 1.49 0.57 3i79A1 ILE 242 HG13 0.04 0.19 -0.04 -0.04 1.21 1.36 3i79A1 ILE 242 HG23 -0.17 -0.03 -0.28 -0.04 0.93 0.41 3i79A1 ILE 242 HD13 -0.03 -0.03 -0.13 -0.04 0.88 0.66 3i79A1 LEU 243 H 0.07 0.59 -0.10 -0.55 8.37 8.38 3i79A1 LEU 243 HA -0.20 0.01 0.40 -0.75 4.35 3.81 3i79A1 LEU 243 HB2 0.12 0.15 0.16 -0.04 1.64 2.03 3i79A1 LEU 243 HB3 0.27 -0.10 -0.04 -0.04 1.64 1.73 3i79A1 LEU 243 HG 0.18 0.19 -0.01 -0.04 1.64 1.97 3i79A1 LEU 243 HD13 0.24 -0.04 -0.06 -0.04 0.93 1.04 3i79A1 LEU 243 HD23 -0.02 -0.02 -0.05 -0.04 0.89 0.75 3i79A1 LEU 244 H -0.10 0.47 -0.32 -0.55 8.37 7.87 3i79A1 LEU 244 HA -0.11 0.06 0.46 -0.75 4.35 4.01 3i79A1 LEU 244 HB2 -0.28 0.12 0.01 -0.04 1.64 1.45 3i79A1 LEU 244 HB3 -0.35 -0.06 0.03 -0.04 1.64 1.22 3i79A1 LEU 244 HG -0.02 0.15 -0.03 -0.04 1.64 1.70 3i79A1 LEU 244 HD13 -0.23 -0.02 -0.08 -0.04 0.93 0.56 3i79A1 LEU 244 HD23 0.08 -0.02 -0.11 -0.04 0.89 0.80 3i79A1 SER 245 H -0.42 0.24 -0.19 -0.55 8.46 7.55 3i79A1 SER 245 HA -0.70 0.12 0.86 -0.75 4.49 4.02 3i79A1 SER 245 HB2 -0.80 -0.12 0.00 -0.04 3.95 2.99 3i79A1 SER 245 HB3 -1.72 0.01 -0.11 -0.04 3.93 2.07 3i79A1 GLY 246 H -0.26 0.61 0.09 -0.55 8.43 8.32 3i79A1 GLY 246 HA2 -0.23 0.08 0.30 -0.51 4.01 3.65 3i79A1 GLY 246 HA3 -0.19 0.00 0.52 -0.51 4.01 3.83 3i79A1 CYS 247 H -0.15 0.14 -0.29 -0.55 8.50 7.65 3i79A1 CYS 247 HA -0.27 0.19 0.81 -0.75 4.58 4.57 3i79A1 CYS 247 HB2 0.04 -0.04 -0.14 -0.04 2.97 2.78 3i79A1 CYS 247 HB3 -0.03 0.05 -0.05 -0.04 2.97 2.90 3i79A1 PRO 248 HA -0.23 0.14 0.47 -0.51 4.44 4.30 3i79A1 PRO 248 HB2 -0.09 0.05 -0.22 -0.04 2.28 1.98 3i79A1 PRO 248 HB3 -0.36 0.06 0.04 -0.04 2.02 1.72 3i79A1 PRO 248 HG2 -0.37 -0.00 0.04 -0.04 2.03 1.65 3i79A1 PRO 248 HG3 -1.02 0.02 0.02 -0.04 2.03 1.02 3i79A1 PRO 248 HD2 -0.16 0.06 0.13 -0.04 3.68 3.67 3i79A1 PRO 248 HD3 -0.57 0.17 0.16 -0.04 3.65 3.37 3i79A1 PRO 249 HA -0.86 0.05 0.41 -0.51 4.44 3.53 3i79A1 PRO 249 HB2 -1.74 0.07 -0.06 -0.04 2.28 0.50 3i79A1 PRO 249 HB3 -2.34 -0.00 0.06 -0.04 2.02 -0.30 3i79A1 PRO 249 HG2 -0.67 0.09 0.08 -0.04 2.03 1.48 3i79A1 PRO 249 HG3 -0.73 0.03 0.07 -0.04 2.03 1.36 3i79A1 PRO 249 HD2 -0.26 0.10 0.20 -0.04 3.68 3.69 3i79A1 PRO 249 HD3 -0.30 0.16 0.19 -0.04 3.65 3.65 3i79A1 PHE 250 H -0.23 0.17 -0.16 -0.55 8.34 7.57 3i79A1 PHE 250 HA -0.02 0.16 0.83 -0.75 4.62 4.84 3i79A1 PHE 250 HB2 0.03 0.03 0.12 -0.04 3.15 3.29 3i79A1 PHE 250 HB3 0.03 -0.03 -0.07 -0.04 3.06 2.94 3i79A1 PHE 250 HD2 0.03 0.09 -0.10 -0.04 7.28 7.25 3i79A1 PHE 250 HE2 -0.10 -0.01 -0.41 -0.04 7.38 6.83 3i79A1 PHE 250 HZ -0.24 0.08 -0.13 -0.04 7.32 6.98 3i79A1 ASN 251 H 0.08 0.22 0.05 -0.55 8.53 8.34 3i79A1 ASN 251 HA 0.24 0.16 0.83 -0.75 4.76 5.24 3i79A1 ASN 251 HB2 0.04 0.19 -0.19 -0.04 2.88 2.88 3i79A1 ASN 251 HB3 0.07 -0.03 -0.08 -0.04 2.79 2.71 3i79A1 ASN 251 HD21 0.09 -0.02 0.01 -0.04 7.03 7.07 3i79A1 ASN 251 HD22 0.04 0.03 -0.03 -0.04 7.74 7.74 3i79A1 GLY 252 H 0.16 0.32 0.16 -0.55 8.43 8.53 3i79A1 GLY 252 HA2 0.07 0.08 0.30 -0.51 4.01 3.95 3i79A1 GLY 252 HA3 0.06 0.03 0.28 -0.51 4.01 3.87 3i79A1 ALA 253 H 0.07 0.14 0.12 -0.55 8.40 8.19 3i79A1 ALA 253 HA 0.10 0.15 0.40 -0.75 4.34 4.24 3i79A1 ALA 253 HB3 0.10 0.01 0.09 -0.04 1.41 1.57 3i79A1 ASN 254 H 0.07 0.08 -0.23 -0.55 8.53 7.90 3i79A1 ASN 254 HA 0.06 0.42 0.34 -0.75 4.76 4.83 3i79A1 ASN 254 HB2 0.08 -0.05 0.19 -0.04 2.88 3.06 3i79A1 ASN 254 HB3 0.10 0.23 0.04 -0.04 2.79 3.11 3i79A1 ASN 254 HD21 0.13 0.02 -0.06 -0.04 7.03 7.08 3i79A1 ASN 254 HD22 0.10 0.10 -0.09 -0.04 7.74 7.81 3i79A1 GLU 255 H 0.03 0.29 0.14 -0.55 8.60 8.52 3i79A1 GLU 255 HA -0.08 0.08 0.32 -0.75 4.29 3.85 3i79A1 GLU 255 HB2 -0.01 0.11 0.14 -0.04 2.09 2.29 3i79A1 GLU 255 HB3 0.04 -0.04 0.13 -0.04 1.99 2.08 3i79A1 GLU 255 HG2 -0.02 -0.02 -0.14 -0.04 2.34 2.12 3i79A1 GLU 255 HG3 -0.06 -0.01 0.03 -0.04 2.34 2.26 3i79A1 TYR 256 H 0.16 0.11 -0.12 -0.55 8.29 7.89 3i79A1 TYR 256 HA -0.02 0.13 0.34 -0.75 4.56 4.25 3i79A1 TYR 256 HB2 -0.00 0.06 0.07 -0.04 3.06 3.14 3i79A1 TYR 256 HB3 0.00 -0.07 0.04 -0.04 2.98 2.91 3i79A1 TYR 256 HD2 0.00 -0.02 -0.07 -0.04 7.15 7.02 3i79A1 TYR 256 HE2 0.01 0.03 -0.05 -0.04 6.85 6.80 3i79A1 ASP 257 H 0.08 0.03 -0.27 -0.55 8.40 7.70 3i79A1 ASP 257 HA -0.21 0.10 0.42 -0.75 4.63 4.18 3i79A1 ASP 257 HB2 0.04 -0.12 0.08 -0.04 2.71 2.67 3i79A1 ASP 257 HB3 0.01 0.07 0.03 -0.04 2.70 2.78 3i79A1 ILE 258 H -0.04 0.45 -0.27 -0.55 8.25 7.83 3i79A1 ILE 258 HA 0.01 0.12 0.13 -0.75 4.18 3.68 3i79A1 ILE 258 HB -0.13 0.08 0.05 -0.04 1.89 1.85 3i79A1 ILE 258 HG12 0.05 -0.03 -0.18 -0.04 1.49 1.29 3i79A1 ILE 258 HG13 -0.01 -0.09 -0.20 -0.04 1.21 0.87 3i79A1 ILE 258 HG23 -0.13 0.04 -0.37 -0.04 0.93 0.43 3i79A1 ILE 258 HD13 -0.35 -0.02 -0.20 -0.04 0.88 0.27 3i79A1 LEU 259 H -0.10 0.59 -0.01 -0.55 8.37 8.30 3i79A1 LEU 259 HA -0.12 0.09 0.41 -0.75 4.35 3.97 3i79A1 LEU 259 HB2 -0.10 0.03 0.11 -0.04 1.64 1.64 3i79A1 LEU 259 HB3 -0.10 -0.01 -0.00 -0.04 1.64 1.49 3i79A1 LEU 259 HG -0.07 0.12 0.04 -0.04 1.64 1.68 3i79A1 LEU 259 HD13 -0.02 -0.02 -0.07 -0.04 0.93 0.78 3i79A1 LEU 259 HD23 -0.11 0.01 -0.00 -0.04 0.89 0.75 3i79A1 LYS 260 H -0.27 0.52 -0.26 -0.55 8.42 7.86 3i79A1 LYS 260 HA -0.16 0.02 0.49 -0.75 4.32 3.91 3i79A1 LYS 260 HB2 -0.29 0.12 0.18 -0.04 1.87 1.84 3i79A1 LYS 260 HB3 -0.15 -0.02 -0.06 -0.04 1.79 1.51 3i79A1 LYS 260 HG2 -0.23 -0.02 0.03 -0.04 1.46 1.20 3i79A1 LYS 260 HG3 -0.77 0.02 0.02 -0.04 1.46 0.69 3i79A1 LYS 260 HD2 -0.41 -0.04 -0.05 -0.04 1.69 1.15 3i79A1 LYS 260 HD3 -0.63 -0.07 -0.08 -0.04 1.68 0.85 3i79A1 LYS 260 HE2 -0.04 -0.06 -0.01 -0.04 2.99 2.84 3i79A1 LYS 260 HE3 -0.10 0.06 -0.02 -0.04 2.99 2.89 3i79A1 LYS 261 H -0.06 0.42 -0.19 -0.55 8.42 8.03 3i79A1 LYS 261 HA 0.04 -0.00 0.52 -0.75 4.32 4.13 3i79A1 LYS 261 HB2 0.12 0.12 0.15 -0.04 1.87 2.21 3i79A1 LYS 261 HB3 0.24 0.02 0.08 -0.04 1.79 2.09 3i79A1 LYS 261 HG2 0.04 -0.10 0.06 -0.04 1.46 1.41 3i79A1 LYS 261 HG3 0.03 0.17 0.12 -0.04 1.46 1.74 3i79A1 LYS 261 HD2 0.10 -0.07 0.16 -0.04 1.69 1.84 3i79A1 LYS 261 HD3 0.09 -0.00 0.09 -0.04 1.68 1.82 3i79A1 LYS 261 HE2 0.04 -0.08 0.03 -0.04 2.99 2.94 3i79A1 LYS 261 HE3 0.04 0.01 0.09 -0.04 2.99 3.08 3i79A1 VAL 262 H -0.09 0.56 -0.03 -0.55 8.24 8.14 3i79A1 VAL 262 HA -0.80 0.04 0.42 -0.75 4.13 3.03 3i79A1 VAL 262 HB -0.20 0.02 0.14 -0.04 2.12 2.04 3i79A1 VAL 262 HG13 -0.36 0.00 -0.15 -0.04 0.97 0.43 3i79A1 VAL 262 HG23 -0.12 0.07 -0.00 -0.04 0.95 0.87 3i79A1 GLU 263 H -0.12 0.50 -0.24 -0.55 8.60 8.19 3i79A1 GLU 263 HA -0.07 -0.02 0.29 -0.75 4.29 3.73 3i79A1 GLU 263 HB2 -0.11 0.12 0.14 -0.04 2.09 2.20 3i79A1 GLU 263 HB3 -0.02 0.04 0.11 -0.04 1.99 2.07 3i79A1 GLU 263 HG2 0.02 -0.02 0.06 -0.04 2.34 2.36 3i79A1 GLU 263 HG3 0.04 -0.04 -0.01 -0.04 2.34 2.29 3i79A1 LYS 264 H -0.00 0.39 -0.17 -0.55 8.42 8.09 3i79A1 LYS 264 HA -0.03 0.02 0.63 -0.75 4.32 4.18 3i79A1 LYS 264 HB2 0.04 0.10 0.19 -0.04 1.87 2.15 3i79A1 LYS 264 HB3 0.01 -0.10 0.07 -0.04 1.79 1.74 3i79A1 LYS 264 HG2 -0.01 -0.06 0.06 -0.04 1.46 1.41 3i79A1 LYS 264 HG3 -0.01 0.06 0.07 -0.04 1.46 1.55 3i79A1 LYS 264 HD2 0.00 0.04 -0.01 -0.04 1.69 1.68 3i79A1 LYS 264 HD3 0.00 -0.06 0.02 -0.04 1.68 1.60 3i79A1 LYS 264 HE2 -0.01 -0.04 0.00 -0.04 2.99 2.91 3i79A1 LYS 264 HE3 -0.02 0.03 -0.01 -0.04 2.99 2.95 3i79A1 GLY 265 H 0.07 0.52 -0.18 -0.55 8.43 8.29 3i79A1 GLY 265 HA2 0.26 0.09 0.32 -0.51 4.01 4.17 3i79A1 GLY 265 HA3 0.44 -0.01 0.26 -0.51 4.01 4.18 3i79A1 LYS 266 H 0.21 0.06 -0.27 -0.55 8.42 7.87 3i79A1 LYS 266 HA 0.13 0.13 0.77 -0.75 4.32 4.60 3i79A1 LYS 266 HB2 0.07 -0.04 0.05 -0.04 1.87 1.90 3i79A1 LYS 266 HB3 -0.01 -0.04 -0.02 -0.04 1.79 1.68 3i79A1 LYS 266 HG2 -0.02 -0.02 0.00 -0.04 1.46 1.38 3i79A1 LYS 266 HG3 0.03 0.14 -0.15 -0.04 1.46 1.44 3i79A1 LYS 266 HD2 -0.00 -0.03 -0.01 -0.04 1.69 1.61 3i79A1 LYS 266 HD3 -0.02 -0.06 -0.01 -0.04 1.68 1.55 3i79A1 LYS 266 HE2 -0.05 0.13 0.02 -0.04 2.99 3.05 3i79A1 LYS 266 HE3 -0.03 -0.06 0.01 -0.04 2.99 2.86 3i79A1 TYR 267 H -0.36 0.32 0.26 -0.55 8.29 7.96 3i79A1 TYR 267 HA -0.24 0.14 0.67 -0.75 4.56 4.38 3i79A1 TYR 267 HB2 -0.76 -0.02 0.07 -0.04 3.06 2.31 3i79A1 TYR 267 HB3 -0.84 0.11 -0.30 -0.04 2.98 1.91 3i79A1 TYR 267 HD2 -0.35 0.09 -0.23 -0.04 7.15 6.62 3i79A1 TYR 267 HE2 -0.33 0.06 -0.06 -0.04 6.85 6.48 3i79A1 THR 268 H -0.18 0.27 0.22 -0.55 8.28 8.03 3i79A1 THR 268 HA -0.47 0.24 0.94 -0.75 4.39 4.34 3i79A1 THR 268 HB -0.12 -0.05 0.07 -0.04 4.32 4.19 3i79A1 THR 268 HG23 -0.14 0.02 -0.21 -0.04 1.22 0.84 3i79A1 PHE 269 H -0.19 0.21 0.05 -0.55 8.34 7.86 3i79A1 PHE 269 HA -0.85 0.19 0.78 -0.75 4.62 3.99 3i79A1 PHE 269 HB2 -0.35 0.01 0.13 -0.04 3.15 2.89 3i79A1 PHE 269 HB3 -0.77 0.04 0.16 -0.04 3.06 2.45 3i79A1 PHE 269 HD2 -1.78 0.01 -0.01 -0.04 7.28 5.45 3i79A1 PHE 269 HE2 -0.49 0.01 -0.06 -0.04 7.38 6.80 3i79A1 PHE 269 HZ -0.12 0.01 -0.08 -0.04 7.32 7.09 3i79A1 GLU 270 H 0.04 0.10 -0.34 -0.55 8.60 7.86 3i79A1 GLU 270 HA 0.08 0.17 0.48 -0.75 4.29 4.27 3i79A1 GLU 270 HB2 0.04 -0.02 0.02 -0.04 2.09 2.09 3i79A1 GLU 270 HB3 0.05 0.02 -0.08 -0.04 1.99 1.95 3i79A1 GLU 270 HG2 0.02 0.05 -0.03 -0.04 2.34 2.34 3i79A1 GLU 270 HG3 -0.02 -0.08 -0.05 -0.04 2.34 2.15 3i79A1 LEU 271 H 0.27 0.03 -0.09 -0.55 8.37 8.04 3i79A1 LEU 271 HA 0.10 0.09 0.31 -0.75 4.35 4.11 3i79A1 LEU 271 HB2 0.33 0.00 0.00 -0.04 1.64 1.93 3i79A1 LEU 271 HB3 0.05 -0.03 -0.01 -0.04 1.64 1.60 3i79A1 LEU 271 HG 0.16 -0.05 0.03 -0.04 1.64 1.74 3i79A1 LEU 271 HD13 0.16 0.03 -0.06 -0.04 0.93 1.03 3i79A1 LEU 271 HD23 0.05 0.01 0.01 -0.04 0.89 0.92 3i79A1 PRO 272 HA 0.05 0.13 0.42 -0.51 4.44 4.53 3i79A1 PRO 272 HB2 -0.02 -0.02 0.10 -0.04 2.28 2.30 3i79A1 PRO 272 HB3 0.00 0.04 0.11 -0.04 2.02 2.14 3i79A1 PRO 272 HG2 0.00 0.04 0.10 -0.04 2.03 2.13 3i79A1 PRO 272 HG3 0.02 0.08 0.12 -0.04 2.03 2.21 3i79A1 PRO 272 HD2 0.02 0.08 0.20 -0.04 3.68 3.94 3i79A1 PRO 272 HD3 0.05 0.16 0.19 -0.04 3.65 4.00 3i79A1 GLN 273 H -0.07 0.13 -0.25 -0.55 8.47 7.73 3i79A1 GLN 273 HA -0.10 0.02 0.29 -0.75 4.36 3.82 3i79A1 GLN 273 HB2 -0.26 -0.02 0.09 -0.04 2.15 1.92 3i79A1 GLN 273 HB3 -0.16 -0.04 0.04 -0.04 2.02 1.82 3i79A1 GLN 273 HG2 -0.60 0.03 -0.16 -0.04 2.40 1.62 3i79A1 GLN 273 HG3 -0.43 0.13 0.02 -0.04 2.39 2.07 3i79A1 GLN 273 HE21 -0.10 -0.07 -0.03 -0.04 6.97 6.73 3i79A1 GLN 273 HE22 -0.24 0.46 0.05 -0.04 7.69 7.92 3i79A1 TRP 274 H 0.09 0.52 -0.47 -0.55 7.97 7.56 3i79A1 TRP 274 HA -0.09 0.07 0.60 -0.75 4.62 4.45 3i79A1 TRP 274 HB2 0.01 0.28 -0.11 -0.04 3.23 3.37 3i79A1 TRP 274 HB3 -0.02 -0.01 0.02 -0.04 3.23 3.18 3i79A1 TRP 274 HD1 0.01 -0.09 -0.19 -0.04 7.22 6.91 3i79A1 TRP 274 HE1 -0.27 0.05 -0.02 -0.04 10.20 9.91 3i79A1 TRP 274 HE3 -0.19 -0.02 0.02 -0.04 7.59 7.36 3i79A1 TRP 274 HZ2 -2.31 0.07 -0.02 -0.04 7.44 5.14 3i79A1 TRP 274 HZ3 -0.28 -0.09 -0.10 -0.04 7.13 6.61 3i79A1 TRP 274 HH2 -0.36 -0.02 -0.05 -0.04 7.19 6.72 3i79A1 LYS 275 H 0.09 0.55 -0.08 -0.55 8.42 8.42 3i79A1 LYS 275 HA 0.07 0.08 0.54 -0.75 4.32 4.25 3i79A1 LYS 275 HB2 0.03 -0.05 0.10 -0.04 1.87 1.91 3i79A1 LYS 275 HB3 0.05 0.05 0.17 -0.04 1.79 2.01 3i79A1 LYS 275 HG2 0.01 0.00 0.11 -0.04 1.46 1.54 3i79A1 LYS 275 HG3 0.01 -0.05 -0.18 -0.04 1.46 1.20 3i79A1 LYS 275 HD2 0.01 -0.05 0.01 -0.04 1.69 1.61 3i79A1 LYS 275 HD3 0.02 0.01 0.09 -0.04 1.68 1.76 3i79A1 LYS 275 HE2 -0.00 -0.04 -0.01 -0.04 2.99 2.89 3i79A1 LYS 275 HE3 -0.01 -0.04 -0.11 -0.04 2.99 2.79 3i79A1 LYS 276 H -0.01 0.20 -0.30 -0.55 8.42 7.76 3i79A1 LYS 276 HA 0.00 0.05 0.44 -0.75 4.32 4.06 3i79A1 LYS 276 HB2 -0.08 0.22 0.09 -0.04 1.87 2.06 3i79A1 LYS 276 HB3 -0.03 -0.07 0.10 -0.04 1.79 1.75 3i79A1 LYS 276 HG2 -0.02 -0.00 0.05 -0.04 1.46 1.44 3i79A1 LYS 276 HG3 -0.04 -0.02 0.05 -0.04 1.46 1.42 3i79A1 LYS 276 HD2 -0.09 0.04 0.11 -0.04 1.69 1.71 3i79A1 LYS 276 HD3 -0.06 -0.02 0.10 -0.04 1.68 1.67 3i79A1 LYS 276 HE2 -0.03 0.06 0.08 -0.04 2.99 3.06 3i79A1 LYS 276 HE3 -0.04 0.03 0.04 -0.04 2.99 2.98 3i79A1 VAL 277 H 0.06 0.42 -0.64 -0.55 8.24 7.53 3i79A1 VAL 277 HA 0.01 0.03 0.66 -0.75 4.13 4.08 3i79A1 VAL 277 HB 0.27 0.16 0.09 -0.04 2.12 2.60 3i79A1 VAL 277 HG13 0.07 0.00 -0.02 -0.04 0.97 0.98 3i79A1 VAL 277 HG23 -0.14 0.00 -0.02 -0.04 0.95 0.75 3i79A1 SER 278 H 0.01 0.04 0.20 -0.55 8.46 8.17 3i79A1 SER 278 HA 0.05 0.18 0.47 -0.75 4.49 4.44 3i79A1 SER 278 HB2 0.19 -0.05 0.16 -0.04 3.95 4.21 3i79A1 SER 278 HB3 0.17 0.15 0.18 -0.04 3.93 4.38 3i79A1 GLU 279 H 0.03 0.20 0.21 -0.55 8.60 8.50 3i79A1 GLU 279 HA -0.11 0.19 0.47 -0.75 4.29 4.08 3i79A1 GLU 279 HB2 -0.01 0.08 0.17 -0.04 2.09 2.29 3i79A1 GLU 279 HB3 0.02 -0.02 0.06 -0.04 1.99 2.00 3i79A1 GLU 279 HG2 -0.02 0.04 0.02 -0.04 2.34 2.34 3i79A1 GLU 279 HG3 -0.04 -0.05 0.01 -0.04 2.34 2.22 3i79A1 SER 280 H 0.10 0.09 -0.12 -0.55 8.46 7.99 3i79A1 SER 280 HA 0.15 0.13 0.44 -0.75 4.49 4.45 3i79A1 SER 280 HB2 0.39 -0.09 0.00 -0.04 3.95 4.22 3i79A1 SER 280 HB3 0.23 0.08 0.06 -0.04 3.93 4.26 3i79A1 ALA 281 H -0.12 0.12 -0.24 -0.55 8.40 7.61 3i79A1 ALA 281 HA -1.21 0.02 0.40 -0.75 4.34 2.79 3i79A1 ALA 281 HB3 -0.82 0.06 0.05 -0.04 1.41 0.66 3i79A1 LYS 282 H -0.33 0.38 -0.23 -0.55 8.42 7.69 3i79A1 LYS 282 HA -0.65 0.05 0.38 -0.75 4.32 3.34 3i79A1 LYS 282 HB2 -0.45 0.07 0.11 -0.04 1.87 1.56 3i79A1 LYS 282 HB3 -1.06 -0.01 0.01 -0.04 1.79 0.70 3i79A1 LYS 282 HG2 -1.59 -0.03 -0.01 -0.04 1.46 -0.21 3i79A1 LYS 282 HG3 -0.44 0.05 -0.02 -0.04 1.46 1.00 3i79A1 LYS 282 HD2 -0.74 -0.05 -0.01 -0.04 1.69 0.85 3i79A1 LYS 282 HD3 -0.58 0.03 0.00 -0.04 1.68 1.10 3i79A1 LYS 282 HE2 -0.12 0.14 -0.23 -0.04 2.99 2.74 3i79A1 LYS 282 HE3 -0.22 -0.15 -0.12 -0.04 2.99 2.46 3i79A1 ASP 283 H -0.15 0.38 -0.29 -0.55 8.40 7.78 3i79A1 ASP 283 HA -0.03 0.06 0.48 -0.75 4.63 4.39 3i79A1 ASP 283 HB2 0.02 0.05 0.11 -0.04 2.71 2.85 3i79A1 ASP 283 HB3 0.14 0.03 0.20 -0.04 2.70 3.03 3i79A1 LEU 284 H -0.26 0.51 -0.04 -0.55 8.37 8.04 3i79A1 LEU 284 HA -0.38 0.02 0.51 -0.75 4.35 3.74 3i79A1 LEU 284 HB2 -1.05 -0.11 0.12 -0.04 1.64 0.56 3i79A1 LEU 284 HB3 -0.48 0.13 0.17 -0.04 1.64 1.42 3i79A1 LEU 284 HG -0.19 0.04 -0.21 -0.04 1.64 1.24 3i79A1 LEU 284 HD13 -0.17 -0.02 0.05 -0.04 0.93 0.76 3i79A1 LEU 284 HD23 0.09 -0.02 -0.04 -0.04 0.89 0.88 3i79A1 ILE 285 H -0.25 0.57 -0.12 -0.55 8.25 7.89 3i79A1 ILE 285 HA -0.12 -0.01 0.31 -0.75 4.18 3.61 3i79A1 ILE 285 HB 0.01 0.08 0.10 -0.04 1.89 2.04 3i79A1 ILE 285 HG12 -0.07 -0.00 -0.03 -0.04 1.49 1.34 3i79A1 ILE 285 HG13 -0.27 0.04 0.01 -0.04 1.21 0.95 3i79A1 ILE 285 HG23 0.07 0.01 -0.17 -0.04 0.93 0.80 3i79A1 ILE 285 HD13 0.04 -0.02 -0.17 -0.04 0.88 0.69 3i79A1 ARG 286 H 0.03 0.51 -0.22 -0.55 8.46 8.22 3i79A1 ARG 286 HA 0.23 0.05 0.35 -0.75 4.34 4.21 3i79A1 ARG 286 HB2 0.06 0.08 0.17 -0.04 1.90 2.17 3i79A1 ARG 286 HB3 0.11 -0.04 -0.02 -0.04 1.80 1.80 3i79A1 ARG 286 HG2 0.30 -0.01 0.01 -0.04 1.67 1.93 3i79A1 ARG 286 HG3 0.20 0.17 0.05 -0.04 1.67 2.05 3i79A1 ARG 286 HD2 0.05 -0.03 -0.01 -0.04 3.22 3.19 3i79A1 ARG 286 HD3 0.07 -0.01 -0.00 -0.04 3.22 3.24 3i79A1 LYS 287 H 0.01 0.42 -0.24 -0.55 8.42 8.06 3i79A1 LYS 287 HA 0.08 0.06 0.47 -0.75 4.32 4.18 3i79A1 LYS 287 HB2 0.02 0.09 0.18 -0.04 1.87 2.13 3i79A1 LYS 287 HB3 0.07 -0.12 0.08 -0.04 1.79 1.78 3i79A1 LYS 287 HG2 0.09 -0.01 0.04 -0.04 1.46 1.53 3i79A1 LYS 287 HG3 0.07 0.12 0.07 -0.04 1.46 1.69 3i79A1 LYS 287 HD2 0.18 -0.03 -0.06 -0.04 1.69 1.74 3i79A1 LYS 287 HD3 0.16 -0.06 -0.01 -0.04 1.68 1.74 3i79A1 LYS 287 HE2 0.13 0.02 -0.03 -0.04 2.99 3.06 3i79A1 LYS 287 HE3 0.17 -0.08 -0.04 -0.04 2.99 3.00 3i79A1 MET 288 H -0.03 0.55 -0.07 -0.55 8.47 8.36 3i79A1 MET 288 HA 0.05 0.02 0.56 -0.75 4.52 4.40 3i79A1 MET 288 HB2 -0.10 0.06 0.09 -0.04 2.15 2.17 3i79A1 MET 288 HB3 -0.04 0.05 0.00 -0.04 2.03 1.99 3i79A1 MET 288 HG2 0.03 -0.05 -0.04 -0.04 2.63 2.52 3i79A1 MET 288 HG3 -0.03 0.11 -0.00 -0.04 2.56 2.60 3i79A1 MET 288 HE3 0.04 0.00 -0.10 -0.04 2.10 2.01 3i79A1 LEU 289 H -0.12 0.51 -0.24 -0.55 8.37 7.98 3i79A1 LEU 289 HA -0.69 0.12 0.74 -0.75 4.35 3.76 3i79A1 LEU 289 HB2 -0.44 0.05 0.05 -0.04 1.64 1.26 3i79A1 LEU 289 HB3 -0.85 -0.00 0.13 -0.04 1.64 0.88 3i79A1 LEU 289 HG -0.51 -0.02 -0.10 -0.04 1.64 0.97 3i79A1 LEU 289 HD13 -1.06 -0.02 -0.13 -0.04 0.93 -0.33 3i79A1 LEU 289 HD23 -1.29 -0.00 -0.13 -0.04 0.89 -0.58 3i79A1 THR 290 H 0.14 0.15 -0.66 -0.55 8.28 7.36 3i79A1 THR 290 HA 0.25 0.04 0.61 -0.75 4.39 4.54 3i79A1 THR 290 HB 0.16 -0.00 -0.02 -0.04 4.32 4.41 3i79A1 THR 290 HG23 0.15 -0.02 -0.24 -0.04 1.22 1.07 3i79A1 TYR 291 H 0.38 0.09 0.13 -0.55 8.29 8.34 3i79A1 TYR 291 HA 0.27 0.12 0.20 -0.75 4.56 4.40 3i79A1 TYR 291 HB2 0.18 0.10 0.15 -0.04 3.06 3.46 3i79A1 TYR 291 HB3 0.10 -0.13 0.13 -0.04 2.98 3.03 3i79A1 TYR 291 HD2 0.09 -0.01 -0.08 -0.04 7.15 7.10 3i79A1 TYR 291 HE2 -0.04 0.05 -0.12 -0.04 6.85 6.70 3i79A1 VAL 292 H 0.24 0.06 -0.02 -0.55 8.24 7.96 3i79A1 VAL 292 HA 0.07 0.16 0.54 -0.75 4.13 4.14 3i79A1 VAL 292 HB 0.11 -0.02 0.13 -0.04 2.12 2.30 3i79A1 VAL 292 HG13 0.06 -0.05 -0.07 -0.04 0.97 0.86 3i79A1 VAL 292 HG23 0.16 0.02 0.03 -0.04 0.95 1.12 3i79A1 PRO 293 HA 0.06 0.18 0.26 -0.51 4.44 4.44 3i79A1 PRO 293 HB2 0.01 -0.01 0.03 -0.04 2.28 2.26 3i79A1 PRO 293 HB3 0.01 -0.09 0.05 -0.04 2.02 1.96 3i79A1 PRO 293 HG2 -0.04 0.04 0.12 -0.04 2.03 2.10 3i79A1 PRO 293 HG3 -0.09 0.10 0.13 -0.04 2.03 2.13 3i79A1 PRO 293 HD2 -0.00 0.03 0.22 -0.04 3.68 3.88 3i79A1 PRO 293 HD3 -0.08 0.34 0.41 -0.04 3.65 4.28 3i79A1 SER 294 H 0.03 0.10 -0.18 -0.55 8.46 7.86 3i79A1 SER 294 HA 0.04 0.08 0.49 -0.75 4.49 4.34 3i79A1 SER 294 HB2 0.03 0.03 0.05 -0.04 3.95 4.02 3i79A1 SER 294 HB3 0.02 -0.02 0.06 -0.04 3.93 3.95 3i79A1 MET 295 H 0.07 0.25 -0.34 -0.55 8.47 7.91 3i79A1 MET 295 HA 0.06 0.11 0.69 -0.75 4.52 4.62 3i79A1 MET 295 HB2 0.09 0.00 0.03 -0.04 2.15 2.24 3i79A1 MET 295 HB3 0.08 0.00 0.07 -0.04 2.03 2.14 3i79A1 MET 295 HG2 0.06 0.00 -0.08 -0.04 2.63 2.57 3i79A1 MET 295 HG3 0.06 0.00 -0.00 -0.04 2.56 2.58 3i79A1 MET 295 HE3 0.05 -0.00 0.02 -0.04 2.10 2.13 3i79A1 ARG 296 H 0.09 0.15 -0.34 -0.55 8.46 7.80 3i79A1 ARG 296 HA 0.11 0.11 0.54 -0.75 4.34 4.34 3i79A1 ARG 296 HB2 0.14 0.05 -0.06 -0.04 1.90 2.00 3i79A1 ARG 296 HB3 0.11 -0.02 0.09 -0.04 1.80 1.94 3i79A1 ARG 296 HG2 0.13 0.05 0.03 -0.04 1.67 1.84 3i79A1 ARG 296 HG3 0.16 0.05 0.10 -0.04 1.67 1.94 3i79A1 ARG 296 HD2 0.17 -0.15 0.07 -0.04 3.22 3.28 3i79A1 ARG 296 HD3 0.25 0.07 0.08 -0.04 3.22 3.58 3i79A1 ILE 297 H 0.09 0.37 0.16 -0.55 8.25 8.32 3i79A1 ILE 297 HA 0.08 0.01 0.38 -0.75 4.18 3.90 3i79A1 ILE 297 HB 0.09 0.03 0.06 -0.04 1.89 2.03 3i79A1 ILE 297 HG12 0.10 0.04 -0.08 -0.04 1.49 1.51 3i79A1 ILE 297 HG13 0.10 -0.02 0.01 -0.04 1.21 1.26 3i79A1 ILE 297 HG23 0.07 0.03 -0.24 -0.04 0.93 0.75 3i79A1 ILE 297 HD13 0.14 0.01 -0.20 -0.04 0.88 0.79 3i79A1 SER 298 H 0.09 0.06 0.16 -0.55 8.46 8.21 3i79A1 SER 298 HA 0.12 0.19 0.64 -0.75 4.49 4.68 3i79A1 SER 298 HB2 0.11 -0.04 0.16 -0.04 3.95 4.13 3i79A1 SER 298 HB3 0.08 0.18 0.13 -0.04 3.93 4.28 3i79A1 ALA 299 H 0.17 0.18 0.13 -0.55 8.40 8.34 3i79A1 ALA 299 HA 0.09 0.14 0.45 -0.75 4.34 4.27 3i79A1 ALA 299 HB3 0.05 0.04 0.05 -0.04 1.41 1.51 3i79A1 ARG 300 H 0.09 0.08 -0.08 -0.55 8.46 8.00 3i79A1 ARG 300 HA 0.07 0.15 0.37 -0.75 4.34 4.17 3i79A1 ARG 300 HB2 0.07 0.05 0.09 -0.04 1.90 2.06 3i79A1 ARG 300 HB3 0.07 -0.05 0.06 -0.04 1.80 1.84 3i79A1 ARG 300 HG2 0.05 0.04 -0.04 -0.04 1.67 1.69 3i79A1 ARG 300 HG3 0.06 0.01 -0.24 -0.04 1.67 1.45 3i79A1 ARG 300 HD2 0.06 -0.02 0.06 -0.04 3.22 3.27 3i79A1 ARG 300 HD3 0.06 0.03 0.00 -0.04 3.22 3.26 3i79A1 ASP 301 H 0.08 0.02 -0.28 -0.55 8.40 7.67 3i79A1 ASP 301 HA 0.08 0.12 0.53 -0.75 4.63 4.60 3i79A1 ASP 301 HB2 0.09 -0.03 0.07 -0.04 2.71 2.80 3i79A1 ASP 301 HB3 0.09 0.05 -0.01 -0.04 2.70 2.79 3i79A1 ALA 302 H 0.10 0.46 -0.31 -0.55 8.40 8.11 3i79A1 ALA 302 HA 0.14 -0.02 0.41 -0.75 4.34 4.12 3i79A1 ALA 302 HB3 0.09 0.05 0.05 -0.04 1.41 1.56 3i79A1 LEU 303 H 0.10 0.33 -0.39 -0.55 8.37 7.86 3i79A1 LEU 303 HA 0.10 0.02 0.44 -0.75 4.35 4.16 3i79A1 LEU 303 HB2 0.07 0.22 0.12 -0.04 1.64 2.01 3i79A1 LEU 303 HB3 0.07 -0.02 -0.06 -0.04 1.64 1.59 3i79A1 LEU 303 HG 0.07 0.01 -0.08 -0.04 1.64 1.60 3i79A1 LEU 303 HD13 0.06 -0.03 -0.08 -0.04 0.93 0.84 3i79A1 LEU 303 HD23 0.06 0.01 0.01 -0.04 0.89 0.94 3i79A1 ASP 304 H 0.10 0.24 -0.31 -0.55 8.40 7.88 3i79A1 ASP 304 HA 0.06 0.12 0.63 -0.75 4.63 4.69 3i79A1 ASP 304 HB2 0.07 0.04 0.11 -0.04 2.71 2.89 3i79A1 ASP 304 HB3 0.05 -0.06 0.10 -0.04 2.70 2.74 3i79A1 HIS 305 H 0.22 0.32 -0.53 -0.55 8.41 7.88 3i79A1 HIS 305 HA 0.09 0.04 0.38 -0.75 4.63 4.39 3i79A1 HIS 305 HB2 0.11 0.13 0.15 -0.04 3.26 3.61 3i79A1 HIS 305 HB3 0.18 -0.05 0.08 -0.04 3.20 3.38 3i79A1 HIS 305 HD2 0.07 0.09 -0.01 -0.04 6.97 7.08 3i79A1 HIS 305 HE1 0.11 0.07 0.09 -0.04 7.75 7.98 3i79A1 GLU 306 H -0.49 0.17 0.17 -0.55 8.60 7.90 3i79A1 GLU 306 HA 0.02 0.14 0.39 -0.75 4.29 4.08 3i79A1 GLU 306 HB2 -0.11 0.09 0.15 -0.04 2.09 2.18 3i79A1 GLU 306 HB3 -0.10 -0.08 0.14 -0.04 1.99 1.90 3i79A1 GLU 306 HG2 0.14 -0.06 -0.23 -0.04 2.34 2.15 3i79A1 GLU 306 HG3 0.03 0.05 0.01 -0.04 2.34 2.39 3i79A1 TRP 307 H 0.86 0.12 -0.19 -0.55 7.97 8.21 3i79A1 TRP 307 HA 0.30 0.01 0.33 -0.75 4.62 4.51 3i79A1 TRP 307 HB2 0.17 -0.05 -0.27 -0.04 3.23 3.05 3i79A1 TRP 307 HB3 0.12 0.07 -0.06 -0.04 3.23 3.32 3i79A1 TRP 307 HD1 -0.20 -0.11 -0.02 -0.04 7.22 6.85 3i79A1 TRP 307 HE1 -0.69 -0.03 0.02 -0.04 10.20 9.46 3i79A1 TRP 307 HE3 -0.01 0.03 -0.16 -0.04 7.59 7.41 3i79A1 TRP 307 HZ2 -0.18 -0.03 0.03 -0.04 7.44 7.22 3i79A1 TRP 307 HZ3 0.00 0.04 -0.12 -0.04 7.13 7.01 3i79A1 TRP 307 HH2 -0.03 -0.01 -0.40 -0.04 7.19 6.71 3i79A1 ILE 308 H 0.39 0.17 -0.29 -0.55 8.25 7.97 3i79A1 ILE 308 HA -0.24 -0.00 0.37 -0.75 4.18 3.55 3i79A1 ILE 308 HB 0.15 0.21 0.05 -0.04 1.89 2.25 3i79A1 ILE 308 HG12 0.39 -0.17 -0.01 -0.04 1.49 1.67 3i79A1 ILE 308 HG13 0.20 0.18 -0.01 -0.04 1.21 1.54 3i79A1 ILE 308 HG23 0.02 -0.00 -0.10 -0.04 0.93 0.81 3i79A1 ILE 308 HD13 0.13 -0.03 -0.08 -0.04 0.88 0.86 3i79A1 GLN 309 H 0.08 0.56 -0.17 -0.55 8.47 8.39 3i79A1 GLN 309 HA -0.01 0.07 0.35 -0.75 4.36 4.00 3i79A1 GLN 309 HB2 0.02 -0.02 0.05 -0.04 2.15 2.17 3i79A1 GLN 309 HB3 -0.01 -0.06 -0.05 -0.04 2.02 1.86 3i79A1 GLN 309 HG2 0.05 0.16 -0.21 -0.04 2.40 2.36 3i79A1 GLN 309 HG3 0.02 -0.02 -0.10 -0.04 2.39 2.25 3i79A1 GLN 309 HE21 0.02 -0.07 -0.03 -0.04 6.97 6.85 3i79A1 GLN 309 HE22 0.04 0.26 0.09 -0.04 7.69 8.04 3i79A1 THR 310 H 0.01 0.61 -0.17 -0.55 8.28 8.19 3i79A1 THR 310 HA -0.12 0.05 0.40 -0.75 4.39 3.97 3i79A1 THR 310 HB 0.02 -0.02 0.11 -0.04 4.32 4.40 3i79A1 THR 310 HG23 -0.42 -0.03 -0.11 -0.04 1.22 0.62 3i79A1 TYR 311 H -0.12 0.56 -0.06 -0.55 8.29 8.13 3i79A1 TYR 311 HA -0.21 0.07 0.42 -0.75 4.56 4.09 3i79A1 TYR 311 HB2 -0.98 0.21 0.09 -0.04 3.06 2.33 3i79A1 TYR 311 HB3 -0.48 -0.07 -0.02 -0.04 2.98 2.37 3i79A1 TYR 311 HD2 -0.23 0.05 0.00 -0.04 7.15 6.93 3i79A1 TYR 311 HE2 0.10 -0.02 0.01 -0.04 6.85 6.89 3i79A1 THR 312 H -0.15 0.39 -0.40 -0.55 8.28 7.57 3i79A1 THR 312 HA -0.12 0.13 0.81 -0.75 4.39 4.46 3i79A1 THR 312 HB -0.07 -0.07 0.14 -0.04 4.32 4.27 3i79A1 THR 312 HG23 -0.17 -0.04 -0.20 -0.04 1.22 0.77 3i79A1 LYS 313 H -0.12 0.21 -0.46 -0.55 8.42 7.50 3i79A1 LYS 313 HA -0.06 0.18 0.82 -0.75 4.32 4.50 3i79A1 LYS 313 HB2 -0.11 0.05 0.05 -0.04 1.87 1.82 3i79A1 LYS 313 HB3 -0.07 -0.15 0.08 -0.04 1.79 1.61 3i79A1 LYS 313 HG2 -0.09 0.13 -0.29 -0.04 1.46 1.17 3i79A1 LYS 313 HG3 -0.08 -0.02 0.02 -0.04 1.46 1.34 3i79A1 LYS 313 HD2 -0.05 -0.12 0.05 -0.04 1.69 1.54 3i79A1 LYS 313 HD3 -0.05 0.14 0.06 -0.04 1.68 1.79 3i79A1 LYS 313 HE2 -0.04 -0.01 0.01 -0.04 2.99 2.91 3i79A1 LYS 313 HE3 -0.03 -0.07 0.01 -0.04 2.99 2.86 3i79A1 GLU 314 H -0.05 0.17 0.14 -0.55 8.60 8.31 3i79A1 GLU 314 HA -0.05 0.13 0.18 -0.75 4.29 3.79 3i79A1 GLU 314 HB2 -0.04 -0.03 0.14 -0.04 2.09 2.12 3i79A1 GLU 314 HB3 -0.03 0.04 0.01 -0.04 1.99 1.96 3i79A1 GLU 314 HG2 -0.04 -0.00 0.08 -0.04 2.34 2.34 3i79A1 GLU 314 HG3 -0.03 0.03 0.03 -0.04 2.34 2.34 3i79A1 GLN 315 H -0.05 0.10 -0.00 -0.55 8.47 7.97 3i79A1 GLN 315 HA -0.04 0.13 0.36 -0.75 4.36 4.06 3i79A1 GLN 315 HB2 -0.04 0.00 0.09 -0.04 2.15 2.16 3i79A1 GLN 315 HB3 -0.05 0.02 0.03 -0.04 2.02 1.99 3i79A1 GLN 315 HG2 -0.03 0.02 0.01 -0.04 2.40 2.36 3i79A1 GLN 315 HG3 -0.04 0.02 -0.05 -0.04 2.39 2.27 3i79A1 GLN 315 HE21 -0.02 0.03 0.01 -0.04 6.97 6.94 3i79A1 GLN 315 HE22 -0.03 -0.03 0.00 -0.04 7.69 7.60 3i79A1 ILE 316 H -0.09 0.16 -0.34 -0.55 8.25 7.43 3i79A1 ILE 316 HA -0.10 0.07 0.34 -0.75 4.18 3.74 3i79A1 ILE 316 HB -0.17 0.02 0.06 -0.04 1.89 1.75 3i79A1 ILE 316 HG12 -0.51 0.01 -0.07 -0.04 1.49 0.89 3i79A1 ILE 316 HG13 -0.21 -0.04 -0.03 -0.04 1.21 0.89 3i79A1 ILE 316 HG23 -0.16 0.09 -0.07 -0.04 0.93 0.75 3i79A1 ILE 316 HD13 -0.18 0.00 0.00 -0.04 0.88 0.66 3i79A1 SER 317 H -0.06 0.31 -0.39 -0.55 8.46 7.78 3i79A1 SER 317 HA -0.03 -0.03 0.32 -0.75 4.49 4.00 3i79A1 SER 317 HB2 -0.04 0.02 0.10 -0.04 3.95 3.98 3i79A1 SER 317 HB3 -0.04 0.13 0.08 -0.04 3.93 4.06 3i79A1 VAL 318 H -0.04 0.33 -0.32 -0.55 8.24 7.67 3i79A1 VAL 318 HA -0.02 0.07 0.41 -0.75 4.13 3.84 3i79A1 VAL 318 HB -0.02 -0.02 0.12 -0.04 2.12 2.16 3i79A1 VAL 318 HG13 -0.02 -0.01 0.04 -0.04 0.97 0.94 3i79A1 VAL 318 HG23 -0.03 0.09 -0.05 -0.04 0.95 0.93 3i79A1 ASP 319 H -0.03 0.40 -0.35 -0.55 8.40 7.87 3i79A1 ASP 319 HA -0.01 0.17 0.77 -0.75 4.63 4.80 3i79A1 ASP 319 HB2 -0.01 -0.04 0.20 -0.04 2.71 2.82 3i79A1 ASP 319 HB3 -0.02 0.01 -0.03 -0.04 2.70 2.62 3i79A1 VAL 320 H -0.00 0.39 -0.10 -0.55 8.24 7.98 3i79A1 VAL 320 HA 0.05 0.20 0.93 -0.75 4.13 4.56 3i79A1 VAL 320 HB 0.09 -0.08 0.11 -0.04 2.12 2.20 3i79A1 VAL 320 HG13 0.07 0.06 -0.12 -0.04 0.97 0.94 3i79A1 VAL 320 HG23 0.00 -0.00 0.08 -0.04 0.95 0.99 3i79A1 PRO 321 HA -0.00 0.10 0.51 -0.51 4.44 4.54 3i79A1 PRO 321 HB2 -0.00 0.09 0.04 -0.04 2.28 2.36 3i79A1 PRO 321 HB3 0.00 0.04 0.10 -0.04 2.02 2.12 3i79A1 PRO 321 HG2 0.01 0.02 0.06 -0.04 2.03 2.07 3i79A1 PRO 321 HG3 0.02 0.09 0.10 -0.04 2.03 2.20 3i79A1 PRO 321 HD2 0.06 0.00 0.26 -0.04 3.68 3.96 3i79A1 PRO 321 HD3 0.04 0.21 0.20 -0.04 3.65 4.06 3i79A1 SER 322 H -0.01 0.14 0.20 -0.55 8.46 8.25 3i79A1 SER 322 HA -0.01 0.08 0.60 -0.75 4.49 4.40 3i79A1 SER 322 HB2 -0.00 0.05 0.10 -0.04 3.95 4.06 3i79A1 SER 322 HB3 -0.00 0.02 0.16 -0.04 3.93 4.07 3i79A1 LEU 323 H 0.02 0.98 0.41 -0.55 8.37 9.23 3i79A1 LEU 323 HA -0.04 0.09 0.71 -0.75 4.35 4.36 3i79A1 LEU 323 HB2 0.08 0.06 0.25 -0.04 1.64 1.99 3i79A1 LEU 323 HB3 -0.07 -0.00 0.14 -0.04 1.64 1.67 3i79A1 LEU 323 HG -0.03 -0.02 0.19 -0.04 1.64 1.74 3i79A1 LEU 323 HD13 -0.03 0.02 -0.05 -0.04 0.93 0.82 3i79A1 LEU 323 HD23 -0.06 0.03 -0.05 -0.04 0.89 0.76 3i79A1 ASP 324 H -0.03 0.39 0.09 -0.55 8.40 8.30 3i79A1 ASP 324 HA -0.02 0.14 0.33 -0.75 4.63 4.32 3i79A1 ASP 324 HB2 -0.03 -0.03 0.15 -0.04 2.71 2.76 3i79A1 ASP 324 HB3 -0.03 0.04 0.01 -0.04 2.70 2.69 3i79A1 ASN 325 H -0.06 0.12 0.00 -0.55 8.53 8.04 3i79A1 ASN 325 HA -0.07 0.10 0.49 -0.75 4.76 4.52 3i79A1 ASN 325 HB2 -0.07 0.01 0.12 -0.04 2.88 2.90 3i79A1 ASN 325 HB3 -0.11 0.03 0.04 -0.04 2.79 2.70 3i79A1 ASN 325 HD21 -0.05 0.02 0.03 -0.04 7.03 6.98 3i79A1 ASN 325 HD22 -0.05 0.00 0.04 -0.04 7.74 7.69 3i79A1 ALA 326 H -0.12 0.07 -0.39 -0.55 8.40 7.42 3i79A1 ALA 326 HA -0.20 0.17 0.13 -0.75 4.34 3.69 3i79A1 ALA 326 HB3 -0.16 0.11 -0.19 -0.04 1.41 1.13 3i79A1 ILE 327 H -0.08 0.42 -0.12 -0.55 8.25 7.92 3i79A1 ILE 327 HA -0.21 0.03 0.41 -0.75 4.18 3.65 3i79A1 ILE 327 HB -0.06 0.07 0.13 -0.04 1.89 2.00 3i79A1 ILE 327 HG12 -0.03 -0.00 -0.04 -0.04 1.49 1.39 3i79A1 ILE 327 HG13 0.02 -0.09 -0.23 -0.04 1.21 0.87 3i79A1 ILE 327 HG23 -0.08 0.03 -0.21 -0.04 0.93 0.62 3i79A1 ILE 327 HD13 -0.18 0.02 -0.15 -0.04 0.88 0.52 3i79A1 LEU 328 H -0.09 0.43 -0.20 -0.55 8.37 7.96 3i79A1 LEU 328 HA -0.08 0.07 0.49 -0.75 4.35 4.08 3i79A1 LEU 328 HB2 -0.07 0.11 0.16 -0.04 1.64 1.80 3i79A1 LEU 328 HB3 -0.07 0.06 0.13 -0.04 1.64 1.71 3i79A1 LEU 328 HG -0.07 -0.04 -0.01 -0.04 1.64 1.49 3i79A1 LEU 328 HD13 -0.06 0.01 0.04 -0.04 0.93 0.88 3i79A1 LEU 328 HD23 -0.05 -0.02 0.00 -0.04 0.89 0.78 3i79A1 ASN 329 H -0.11 0.55 -0.12 -0.55 8.53 8.31 3i79A1 ASN 329 HA -0.06 -0.03 0.48 -0.75 4.76 4.40 3i79A1 ASN 329 HB2 -0.13 0.14 0.24 -0.04 2.88 3.08 3i79A1 ASN 329 HB3 -0.09 0.07 0.03 -0.04 2.79 2.76 3i79A1 ASN 329 HD21 -0.07 -0.12 -0.00 -0.04 7.03 6.80 3i79A1 ASN 329 HD22 -0.09 0.07 -0.03 -0.04 7.74 7.64 3i79A1 ILE 330 H -0.14 0.57 -0.15 -0.55 8.25 7.98 3i79A1 ILE 330 HA -0.01 0.08 0.60 -0.75 4.18 4.10 3i79A1 ILE 330 HB -0.28 0.13 0.11 -0.04 1.89 1.81 3i79A1 ILE 330 HG12 -0.22 -0.08 -0.05 -0.04 1.49 1.10 3i79A1 ILE 330 HG13 -0.23 -0.03 0.01 -0.04 1.21 0.92 3i79A1 ILE 330 HG23 -0.27 0.02 -0.02 -0.04 0.93 0.61 3i79A1 ILE 330 HD13 -1.10 -0.01 -0.08 -0.04 0.88 -0.35 3i79A1 ARG 331 H -0.09 0.55 -0.16 -0.55 8.46 8.21 3i79A1 ARG 331 HA -0.05 -0.02 0.52 -0.75 4.34 4.04 3i79A1 ARG 331 HB2 -0.08 0.20 0.28 -0.04 1.90 2.25 3i79A1 ARG 331 HB3 -0.08 -0.05 0.01 -0.04 1.80 1.64 3i79A1 ARG 331 HG2 -0.06 -0.10 0.11 -0.04 1.67 1.58 3i79A1 ARG 331 HG3 -0.08 0.07 0.15 -0.04 1.67 1.77 3i79A1 ARG 331 HD2 -0.07 -0.09 0.05 -0.04 3.22 3.07 3i79A1 ARG 331 HD3 -0.06 0.01 0.05 -0.04 3.22 3.18 3i79A1 GLN 332 H -0.04 0.46 -0.17 -0.55 8.47 8.17 3i79A1 GLN 332 HA -0.08 0.01 0.52 -0.75 4.36 4.06 3i79A1 GLN 332 HB2 -0.06 0.03 0.15 -0.04 2.15 2.23 3i79A1 GLN 332 HB3 -0.00 0.20 0.20 -0.04 2.02 2.38 3i79A1 GLN 332 HG2 0.04 -0.01 -0.13 -0.04 2.40 2.25 3i79A1 GLN 332 HG3 -0.06 -0.06 0.08 -0.04 2.39 2.31 3i79A1 GLN 332 HE21 0.00 -0.04 0.00 -0.04 6.97 6.89 3i79A1 GLN 332 HE22 0.03 0.00 -0.02 -0.04 7.69 7.67 3i79A1 PHE 333 H 0.14 0.61 -0.07 -0.55 8.34 8.47 3i79A1 PHE 333 HA -0.00 -0.03 0.48 -0.75 4.62 4.31 3i79A1 PHE 333 HB2 -0.05 0.26 0.23 -0.04 3.15 3.55 3i79A1 PHE 333 HB3 -0.03 0.06 0.26 -0.04 3.06 3.31 3i79A1 PHE 333 HD2 0.05 0.01 -0.00 -0.04 7.28 7.29 3i79A1 PHE 333 HE2 -0.19 -0.04 -0.03 -0.04 7.38 7.08 3i79A1 PHE 333 HZ -0.39 -0.02 -0.02 -0.04 7.32 6.85 3i79A1 GLN 334 H 0.10 0.87 -0.03 -0.55 8.47 8.87 3i79A1 GLN 334 HA -0.13 -0.06 0.29 -0.75 4.36 3.71 3i79A1 GLN 334 HB2 0.12 0.06 0.07 -0.04 2.15 2.37 3i79A1 GLN 334 HB3 0.02 0.11 0.10 -0.04 2.02 2.21 3i79A1 GLN 334 HG2 0.07 0.04 -0.18 -0.04 2.40 2.29 3i79A1 GLN 334 HG3 0.02 -0.03 -0.18 -0.04 2.39 2.16 3i79A1 GLN 334 HE21 0.07 -0.07 -0.10 -0.04 6.97 6.83 3i79A1 GLN 334 HE22 0.08 0.03 -0.14 -0.04 7.69 7.62 3i79A1 GLY 335 H -0.00 0.64 -0.09 -0.55 8.43 8.44 3i79A1 GLY 335 HA2 0.03 -0.01 0.38 -0.51 4.01 3.91 3i79A1 GLY 335 HA3 0.06 0.15 0.31 -0.51 4.01 4.02 3i79A1 THR 336 H 0.07 0.57 -0.20 -0.55 8.28 8.17 3i79A1 THR 336 HA 0.00 -0.04 0.43 -0.75 4.39 4.02 3i79A1 THR 336 HB -0.03 0.15 0.17 -0.04 4.32 4.58 3i79A1 THR 336 HG23 -0.01 -0.05 -0.06 -0.04 1.22 1.06 3i79A1 GLN 337 H -0.19 0.58 -0.08 -0.55 8.47 8.23 3i79A1 GLN 337 HA -0.09 -0.02 0.40 -0.75 4.36 3.90 3i79A1 GLN 337 HB2 -0.22 0.09 0.09 -0.04 2.15 2.06 3i79A1 GLN 337 HB3 -0.12 -0.08 -0.00 -0.04 2.02 1.77 3i79A1 GLN 337 HG2 -0.85 0.40 0.09 -0.04 2.40 1.99 3i79A1 GLN 337 HG3 -0.87 -0.06 -0.03 -0.04 2.39 1.38 3i79A1 GLN 337 HE21 0.29 -0.07 0.03 -0.04 6.97 7.17 3i79A1 GLN 337 HE22 0.05 0.01 -0.03 -0.04 7.69 7.67 3i79A1 LYS 338 H -0.06 0.65 -0.10 -0.55 8.42 8.36 3i79A1 LYS 338 HA -0.02 0.00 0.48 -0.75 4.32 4.03 3i79A1 LYS 338 HB2 -0.00 0.14 0.13 -0.04 1.87 2.10 3i79A1 LYS 338 HB3 0.00 -0.06 0.04 -0.04 1.79 1.74 3i79A1 LYS 338 HG2 -0.02 0.07 0.04 -0.04 1.46 1.51 3i79A1 LYS 338 HG3 0.00 -0.01 -0.04 -0.04 1.46 1.37 3i79A1 LYS 338 HD2 0.01 -0.00 -0.00 -0.04 1.69 1.65 3i79A1 LYS 338 HD3 -0.00 -0.03 0.02 -0.04 1.68 1.63 3i79A1 LYS 338 HE2 -0.02 -0.01 -0.08 -0.04 2.99 2.84 3i79A1 LYS 338 HE3 0.00 -0.03 -0.05 -0.04 2.99 2.87 3i79A1 LEU 339 H -0.06 0.58 -0.12 -0.55 8.37 8.23 3i79A1 LEU 339 HA -0.02 0.03 0.47 -0.75 4.35 4.08 3i79A1 LEU 339 HB2 -0.17 0.16 0.07 -0.04 1.64 1.66 3i79A1 LEU 339 HB3 -0.33 0.05 0.15 -0.04 1.64 1.46 3i79A1 LEU 339 HG -0.29 -0.05 -0.21 -0.04 1.64 1.04 3i79A1 LEU 339 HD13 0.04 -0.03 -0.14 -0.04 0.93 0.76 3i79A1 LEU 339 HD23 -0.92 -0.00 -0.05 -0.04 0.89 -0.12 3i79A1 ALA 340 H -0.11 0.61 0.00 -0.55 8.40 8.35 3i79A1 ALA 340 HA -0.06 -0.02 0.42 -0.75 4.34 3.92 3i79A1 ALA 340 HB3 -0.05 0.02 0.10 -0.04 1.41 1.43 3i79A1 GLN 341 H -0.02 0.54 -0.24 -0.55 8.47 8.20 3i79A1 GLN 341 HA 0.02 0.01 0.46 -0.75 4.36 4.09 3i79A1 GLN 341 HB2 -0.00 0.13 0.13 -0.04 2.15 2.37 3i79A1 GLN 341 HB3 0.00 0.07 0.13 -0.04 2.02 2.18 3i79A1 GLN 341 HG2 0.01 -0.08 -0.06 -0.04 2.40 2.24 3i79A1 GLN 341 HG3 0.01 0.03 0.07 -0.04 2.39 2.45 3i79A1 GLN 341 HE21 -0.01 -0.03 -0.03 -0.04 6.97 6.86 3i79A1 GLN 341 HE22 -0.00 0.05 -0.01 -0.04 7.69 7.69 3i79A1 ALA 342 H 0.02 0.62 -0.14 -0.55 8.40 8.36 3i79A1 ALA 342 HA 0.06 -0.04 0.44 -0.75 4.34 4.05 3i79A1 ALA 342 HB3 0.07 0.02 0.03 -0.04 1.41 1.48 3i79A1 ALA 343 H 0.07 0.74 -0.16 -0.55 8.40 8.50 3i79A1 ALA 343 HA 0.09 -0.01 0.51 -0.75 4.34 4.18 3i79A1 ALA 343 HB3 0.07 0.04 0.07 -0.04 1.41 1.55 3i79A1 LEU 344 H 0.06 0.57 -0.08 -0.55 8.37 8.37 3i79A1 LEU 344 HA 0.06 0.03 0.46 -0.75 4.35 4.14 3i79A1 LEU 344 HB2 0.03 0.16 0.20 -0.04 1.64 2.00 3i79A1 LEU 344 HB3 0.03 -0.16 0.05 -0.04 1.64 1.52 3i79A1 LEU 344 HG 0.05 0.18 0.09 -0.04 1.64 1.92 3i79A1 LEU 344 HD13 0.03 -0.03 -0.17 -0.04 0.93 0.72 3i79A1 LEU 344 HD23 0.06 -0.00 0.01 -0.04 0.89 0.92 3i79A1 LEU 345 H 0.06 0.67 -0.05 -0.55 8.37 8.50 3i79A1 LEU 345 HA 0.03 -0.03 0.48 -0.75 4.35 4.07 3i79A1 LEU 345 HB2 0.07 0.11 0.16 -0.04 1.64 1.94 3i79A1 LEU 345 HB3 0.04 -0.09 0.05 -0.04 1.64 1.61 3i79A1 LEU 345 HG 0.03 0.18 0.11 -0.04 1.64 1.92 3i79A1 LEU 345 HD13 0.03 -0.01 -0.05 -0.04 0.93 0.85 3i79A1 LEU 345 HD23 0.01 -0.02 -0.01 -0.04 0.89 0.83 3i79A1 TYR 346 H 0.18 0.63 -0.21 -0.55 8.29 8.34 3i79A1 TYR 346 HA 0.01 -0.06 0.47 -0.75 4.56 4.23 3i79A1 TYR 346 HB2 0.04 0.10 0.11 -0.04 3.06 3.27 3i79A1 TYR 346 HB3 0.00 0.16 0.19 -0.04 2.98 3.29 3i79A1 TYR 346 HD2 -0.02 0.02 -0.20 -0.04 7.15 6.91 3i79A1 TYR 346 HE2 -0.04 -0.01 -0.07 -0.04 6.85 6.69 3i79A1 MET 347 H 0.09 0.56 -0.12 -0.55 8.47 8.44 3i79A1 MET 347 HA -0.16 0.05 0.48 -0.75 4.52 4.13 3i79A1 MET 347 HB2 0.02 0.05 0.17 -0.04 2.15 2.36 3i79A1 MET 347 HB3 -0.02 -0.02 0.01 -0.04 2.03 1.96 3i79A1 MET 347 HG2 0.03 0.10 -0.06 -0.04 2.63 2.67 3i79A1 MET 347 HG3 0.11 0.09 0.03 -0.04 2.56 2.75 3i79A1 MET 347 HE3 0.09 -0.01 -0.17 -0.04 2.10 1.97 3i79A1 GLY 348 H -0.02 0.63 -0.09 -0.55 8.43 8.41 3i79A1 GLY 348 HA2 -0.03 0.01 0.43 -0.51 4.01 3.91 3i79A1 GLY 348 HA3 -0.02 0.04 0.33 -0.51 4.01 3.86 3i79A1 SER 349 H -0.06 0.72 -0.08 -0.55 8.46 8.49 3i79A1 SER 349 HA -0.04 -0.02 0.46 -0.75 4.49 4.13 3i79A1 SER 349 HB2 -0.08 0.14 0.17 -0.04 3.95 4.14 3i79A1 SER 349 HB3 -0.05 -0.10 0.02 -0.04 3.93 3.76 3i79A1 LYS 350 H -0.23 0.49 -0.30 -0.55 8.42 7.83 3i79A1 LYS 350 HA -0.16 -0.02 0.50 -0.75 4.32 3.89 3i79A1 LYS 350 HB2 -0.50 0.07 0.13 -0.04 1.87 1.53 3i79A1 LYS 350 HB3 -0.23 0.18 0.15 -0.04 1.79 1.85 3i79A1 LYS 350 HG2 -0.17 0.00 -0.02 -0.04 1.46 1.22 3i79A1 LYS 350 HG3 -0.11 0.04 -0.15 -0.04 1.46 1.19 3i79A1 LYS 350 HD2 -0.10 -0.09 0.08 -0.04 1.69 1.55 3i79A1 LYS 350 HD3 -0.17 -0.03 0.02 -0.04 1.68 1.46 3i79A1 LYS 350 HE2 -0.04 -0.04 -0.02 -0.04 2.99 2.85 3i79A1 LYS 350 HE3 -0.06 0.01 -0.02 -0.04 2.99 2.88 3i79A1 LEU 351 H -0.09 0.52 -0.08 -0.55 8.37 8.18 3i79A1 LEU 351 HA -0.05 0.07 0.51 -0.75 4.35 4.12 3i79A1 LEU 351 HB2 -0.04 0.06 0.20 -0.04 1.64 1.82 3i79A1 LEU 351 HB3 -0.03 -0.06 0.03 -0.04 1.64 1.53 3i79A1 LEU 351 HG -0.06 0.12 0.11 -0.04 1.64 1.78 3i79A1 LEU 351 HD13 -0.03 -0.03 0.00 -0.04 0.93 0.84 3i79A1 LEU 351 HD23 -0.04 0.02 0.03 -0.04 0.89 0.86 3i79A1 THR 352 H -0.05 0.62 -0.08 -0.55 8.28 8.23 3i79A1 THR 352 HA -0.03 0.01 0.49 -0.75 4.39 4.11 3i79A1 THR 352 HB -0.03 0.08 0.16 -0.04 4.32 4.49 3i79A1 THR 352 HG23 -0.01 -0.03 -0.08 -0.04 1.22 1.07 3i79A1 SER 353 H -0.05 0.71 -0.14 -0.55 8.46 8.43 3i79A1 SER 353 HA -0.03 -0.05 0.43 -0.75 4.49 4.08 3i79A1 SER 353 HB2 -0.04 -0.04 0.10 -0.04 3.95 3.92 3i79A1 SER 353 HB3 -0.07 0.16 0.26 -0.04 3.93 4.24 3i79A1 GLN 354 H -0.05 0.57 -0.20 -0.55 8.47 8.24 3i79A1 GLN 354 HA -0.03 -0.01 0.44 -0.75 4.36 4.00 3i79A1 GLN 354 HB2 -0.04 0.12 0.16 -0.04 2.15 2.36 3i79A1 GLN 354 HB3 -0.03 -0.05 0.03 -0.04 2.02 1.93 3i79A1 GLN 354 HG2 -0.05 0.06 0.06 -0.04 2.40 2.43 3i79A1 GLN 354 HG3 -0.04 0.05 0.00 -0.04 2.39 2.35 3i79A1 GLN 354 HE21 -0.02 -0.04 0.01 -0.04 6.97 6.88 3i79A1 GLN 354 HE22 -0.03 0.09 0.01 -0.04 7.69 7.72 3i79A1 ASP 355 H -0.03 0.55 -0.10 -0.55 8.40 8.27 3i79A1 ASP 355 HA -0.03 0.02 0.54 -0.75 4.63 4.41 3i79A1 ASP 355 HB2 -0.03 0.06 0.16 -0.04 2.71 2.86 3i79A1 ASP 355 HB3 -0.03 0.12 0.25 -0.04 2.70 3.00 3i79A1 GLU 356 H -0.04 0.68 -0.03 -0.55 8.60 8.67 3i79A1 GLU 356 HA -0.06 -0.01 0.32 -0.75 4.29 3.79 3i79A1 GLU 356 HB2 -0.04 0.11 0.11 -0.04 2.09 2.23 3i79A1 GLU 356 HB3 -0.08 -0.07 0.01 -0.04 1.99 1.82 3i79A1 GLU 356 HG2 -0.03 -0.04 0.00 -0.04 2.34 2.23 3i79A1 GLU 356 HG3 -0.03 0.16 0.08 -0.04 2.34 2.51 3i79A1 THR 357 H -0.04 0.62 -0.16 -0.55 8.28 8.15 3i79A1 THR 357 HA -0.04 -0.03 0.45 -0.75 4.39 4.02 3i79A1 THR 357 HB -0.03 0.12 0.15 -0.04 4.32 4.52 3i79A1 THR 357 HG23 -0.01 -0.03 -0.12 -0.04 1.22 1.02 3i79A1 LYS 358 H -0.03 0.49 -0.17 -0.55 8.42 8.15 3i79A1 LYS 358 HA -0.02 0.02 0.47 -0.75 4.32 4.04 3i79A1 LYS 358 HB2 -0.03 0.14 0.17 -0.04 1.87 2.11 3i79A1 LYS 358 HB3 -0.03 -0.05 0.06 -0.04 1.79 1.73 3i79A1 LYS 358 HG2 -0.02 -0.08 0.03 -0.04 1.46 1.35 3i79A1 LYS 358 HG3 -0.02 0.29 0.15 -0.04 1.46 1.84 3i79A1 LYS 358 HD2 -0.02 -0.00 0.03 -0.04 1.69 1.65 3i79A1 LYS 358 HD3 -0.02 -0.05 0.02 -0.04 1.68 1.59 3i79A1 LYS 358 HE2 -0.02 0.05 -0.01 -0.04 2.99 2.96 3i79A1 LYS 358 HE3 -0.02 -0.03 0.01 -0.04 2.99 2.91 3i79A1 GLU 359 H -0.05 0.49 -0.08 -0.55 8.60 8.41 3i79A1 GLU 359 HA -0.06 0.05 0.46 -0.75 4.29 3.98 3i79A1 GLU 359 HB2 -0.05 0.08 0.09 -0.04 2.09 2.17 3i79A1 GLU 359 HB3 -0.08 0.02 0.13 -0.04 1.99 2.02 3i79A1 GLU 359 HG2 -0.06 0.02 -0.01 -0.04 2.34 2.25 3i79A1 GLU 359 HG3 -0.09 -0.05 -0.16 -0.04 2.34 2.00 3i79A1 LEU 360 H -0.12 0.69 -0.07 -0.55 8.37 8.33 3i79A1 LEU 360 HA -0.33 0.00 0.40 -0.75 4.35 3.67 3i79A1 LEU 360 HB2 -0.23 0.09 0.14 -0.04 1.64 1.60 3i79A1 LEU 360 HB3 -0.13 0.08 0.10 -0.04 1.64 1.64 3i79A1 LEU 360 HG -0.38 -0.06 -0.10 -0.04 1.64 1.06 3i79A1 LEU 360 HD13 -0.52 -0.02 -0.06 -0.04 0.93 0.29 3i79A1 LEU 360 HD23 -0.18 -0.01 -0.04 -0.04 0.89 0.62 3i79A1 THR 361 H -0.05 0.48 -0.23 -0.55 8.28 7.93 3i79A1 THR 361 HA 0.13 -0.02 0.52 -0.75 4.39 4.27 3i79A1 THR 361 HB 0.02 0.13 0.15 -0.04 4.32 4.58 3i79A1 THR 361 HG23 0.11 -0.02 -0.04 -0.04 1.22 1.23 3i79A1 ALA 362 H -0.04 0.48 -0.21 -0.55 8.40 8.08 3i79A1 ALA 362 HA 0.03 0.03 0.45 -0.75 4.34 4.09 3i79A1 ALA 362 HB3 -0.05 0.04 0.11 -0.04 1.41 1.47 3i79A1 ILE 363 H -0.12 0.50 -0.09 -0.55 8.25 7.98 3i79A1 ILE 363 HA -0.04 0.04 0.46 -0.75 4.18 3.89 3i79A1 ILE 363 HB -0.38 0.08 0.16 -0.04 1.89 1.71 3i79A1 ILE 363 HG12 -0.08 -0.03 0.01 -0.04 1.49 1.34 3i79A1 ILE 363 HG13 -0.11 0.16 0.06 -0.04 1.21 1.28 3i79A1 ILE 363 HG23 -0.13 -0.00 -0.05 -0.04 0.93 0.71 3i79A1 ILE 363 HD13 -0.14 -0.02 -0.12 -0.04 0.88 0.56 3i79A1 PHE 364 H -0.17 0.49 -0.16 -0.55 8.34 7.94 3i79A1 PHE 364 HA 0.01 -0.01 0.48 -0.75 4.62 4.35 3i79A1 PHE 364 HB2 0.03 0.14 0.13 -0.04 3.15 3.40 3i79A1 PHE 364 HB3 -0.00 -0.05 -0.02 -0.04 3.06 2.95 3i79A1 PHE 364 HD2 0.02 0.01 -0.04 -0.04 7.28 7.23 3i79A1 PHE 364 HE2 0.10 -0.04 0.00 -0.04 7.38 7.41 3i79A1 PHE 364 HZ 0.02 0.01 0.00 -0.04 7.32 7.30 3i79A1 HIS 365 H 0.23 0.56 -0.10 -0.55 8.41 8.55 3i79A1 HIS 365 HA 0.06 -0.03 0.41 -0.75 4.63 4.32 3i79A1 HIS 365 HB2 0.04 0.15 0.17 -0.04 3.26 3.59 3i79A1 HIS 365 HB3 0.02 0.09 0.12 -0.04 3.20 3.39 3i79A1 HIS 365 HD2 0.03 -0.03 -0.01 -0.04 6.97 6.91 3i79A1 HIS 365 HE1 0.01 -0.02 -0.01 -0.04 7.75 7.69 3i79A1 LYS 366 H 0.14 0.48 -0.27 -0.55 8.42 8.21 3i79A1 LYS 366 HA 0.11 0.05 0.49 -0.75 4.32 4.22 3i79A1 LYS 366 HB2 0.05 -0.02 0.09 -0.04 1.87 1.96 3i79A1 LYS 366 HB3 0.05 0.08 0.17 -0.04 1.79 2.04 3i79A1 LYS 366 HG2 0.04 0.01 -0.26 -0.04 1.46 1.20 3i79A1 LYS 366 HG3 0.04 -0.03 -0.01 -0.04 1.46 1.42 3i79A1 LYS 366 HD2 0.01 -0.02 -0.02 -0.04 1.69 1.62 3i79A1 LYS 366 HD3 0.02 -0.01 -0.01 -0.04 1.68 1.64 3i79A1 LYS 366 HE2 0.02 0.00 -0.06 -0.04 2.99 2.91 3i79A1 LYS 366 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.92 3i79A1 MET 367 H 0.09 0.49 0.01 -0.55 8.47 8.52 3i79A1 MET 367 HA 0.05 -0.03 0.31 -0.75 4.52 4.09 3i79A1 MET 367 HB2 0.16 0.03 0.17 -0.04 2.15 2.47 3i79A1 MET 367 HB3 0.08 -0.11 -0.00 -0.04 2.03 1.96 3i79A1 MET 367 HG2 0.06 -0.05 0.04 -0.04 2.63 2.63 3i79A1 MET 367 HG3 0.07 0.18 0.09 -0.04 2.56 2.86 3i79A1 MET 367 HE3 0.05 -0.04 -0.25 -0.04 2.10 1.81 3i79A1 ASP 368 H 0.05 0.52 -0.38 -0.55 8.40 8.05 3i79A1 ASP 368 HA -0.00 -0.10 0.50 -0.75 4.63 4.27 3i79A1 ASP 368 HB2 -0.02 -0.11 0.02 -0.04 2.71 2.56 3i79A1 ASP 368 HB3 -0.04 0.18 0.09 -0.04 2.70 2.90 3i79A1 LYS 369 H -0.00 0.08 0.23 -0.55 8.42 8.18 3i79A1 LYS 369 HA 0.01 0.15 0.47 -0.75 4.32 4.19 3i79A1 LYS 369 HB2 -0.00 -0.05 0.13 -0.04 1.87 1.91 3i79A1 LYS 369 HB3 0.00 -0.04 0.07 -0.04 1.79 1.79 3i79A1 LYS 369 HG2 0.01 0.02 0.05 -0.04 1.46 1.51 3i79A1 LYS 369 HG3 0.01 0.13 0.14 -0.04 1.46 1.69 3i79A1 LYS 369 HD2 0.00 -0.03 0.06 -0.04 1.69 1.68 3i79A1 LYS 369 HD3 0.00 -0.03 0.04 -0.04 1.68 1.65 3i79A1 LYS 369 HE2 0.00 -0.05 0.03 -0.04 2.99 2.93 3i79A1 LYS 369 HE3 0.01 0.01 0.03 -0.04 2.99 3.00 3i79A1 ASN 370 H -0.02 0.09 -0.19 -0.55 8.53 7.86 3i79A1 ASN 370 HA -0.02 0.07 0.57 -0.75 4.76 4.62 3i79A1 ASN 370 HB2 -0.01 -0.03 -0.02 -0.04 2.88 2.78 3i79A1 ASN 370 HB3 -0.01 0.13 -0.03 -0.04 2.79 2.84 3i79A1 ASN 370 HD21 -0.01 -0.02 0.02 -0.04 7.03 6.98 3i79A1 ASN 370 HD22 -0.02 0.10 0.23 -0.04 7.74 8.02 3i79A1 GLY 371 H -0.04 0.13 0.04 -0.55 8.43 8.01 3i79A1 GLY 371 HA2 -0.04 -0.01 0.32 -0.51 4.01 3.77 3i79A1 GLY 371 HA3 -0.02 0.05 0.20 -0.51 4.01 3.73 3i79A1 ASP 372 H -0.03 0.05 0.14 -0.55 8.40 8.02 3i79A1 ASP 372 HA -0.04 0.11 0.63 -0.75 4.63 4.57 3i79A1 ASP 372 HB2 -0.02 0.01 0.12 -0.04 2.71 2.78 3i79A1 ASP 372 HB3 -0.02 0.04 0.04 -0.04 2.70 2.72 3i79A1 GLY 373 H -0.03 0.05 0.20 -0.55 8.43 8.11 3i79A1 GLY 373 HA2 -0.02 -0.01 0.38 -0.51 4.01 3.85 3i79A1 GLY 373 HA3 -0.02 0.18 0.74 -0.51 4.01 4.41 3i79A1 GLN 374 H -0.05 -0.04 0.11 -0.55 8.47 7.94 3i79A1 GLN 374 HA -0.04 0.25 0.74 -0.75 4.36 4.55 3i79A1 GLN 374 HB2 -0.07 -0.02 0.02 -0.04 2.15 2.04 3i79A1 GLN 374 HB3 -0.06 -0.05 0.08 -0.04 2.02 1.95 3i79A1 GLN 374 HG2 -0.03 0.06 -0.56 -0.04 2.40 1.83 3i79A1 GLN 374 HG3 -0.04 0.34 -0.11 -0.04 2.39 2.54 3i79A1 GLN 374 HE21 -0.01 -0.10 0.06 -0.04 6.97 6.88 3i79A1 GLN 374 HE22 -0.02 0.34 -0.08 -0.04 7.69 7.89 3i79A1 LEU 375 H -0.07 0.01 0.03 -0.55 8.37 7.79 3i79A1 LEU 375 HA -0.22 0.05 0.50 -0.75 4.35 3.93 3i79A1 LEU 375 HB2 -0.17 0.01 -0.14 -0.04 1.64 1.30 3i79A1 LEU 375 HB3 -0.11 -0.03 0.04 -0.04 1.64 1.50 3i79A1 LEU 375 HG -0.05 0.03 0.00 -0.04 1.64 1.58 3i79A1 LEU 375 HD13 -0.06 0.01 -66.21 -0.04 0.93 -65.37 3i79A1 LEU 375 HD23 -0.01 0.00 0.19 -0.04 0.89 1.02 3i79A1 ASP 376 H -0.14 0.34 0.30 -0.55 8.40 8.34 3i79A1 ASP 376 HA 0.01 0.19 0.82 -0.75 4.63 4.89 3i79A1 ASP 376 HB2 -0.03 0.17 -0.04 -0.04 2.71 2.77 3i79A1 ASP 376 HB3 -0.05 -0.03 0.17 -0.04 2.70 2.76 3i79A1 ARG 377 H 0.08 0.27 0.11 -0.55 8.46 8.36 3i79A1 ARG 377 HA -0.08 0.08 0.26 -0.75 4.34 3.85 3i79A1 ARG 377 HB2 0.24 0.10 0.11 -0.04 1.90 2.31 3i79A1 ARG 377 HB3 0.09 -0.03 0.13 -0.04 1.80 1.95 3i79A1 ARG 377 HG2 0.03 -0.03 -0.22 -0.04 1.67 1.41 3i79A1 ARG 377 HG3 0.03 0.01 -0.02 -0.04 1.67 1.65 3i79A1 ARG 377 HD2 0.27 0.06 -0.02 -0.04 3.22 3.49 3i79A1 ARG 377 HD3 0.12 0.00 -0.02 -0.04 3.22 3.28 3i79A1 ALA 378 H 0.01 0.14 -0.10 -0.55 8.40 7.90 3i79A1 ALA 378 HA 0.00 0.08 0.42 -0.75 4.34 4.09 3i79A1 ALA 378 HB3 0.00 0.04 0.05 -0.04 1.41 1.46 3i79A1 GLU 379 H -0.03 0.12 -0.27 -0.55 8.60 7.87 3i79A1 GLU 379 HA 0.03 0.08 0.52 -0.75 4.29 4.16 3i79A1 GLU 379 HB2 -0.07 0.07 0.17 -0.04 2.09 2.22 3i79A1 GLU 379 HB3 0.00 0.05 0.05 -0.04 1.99 2.05 3i79A1 GLU 379 HG2 0.01 0.03 0.02 -0.04 2.34 2.36 3i79A1 GLU 379 HG3 -0.01 -0.13 0.03 -0.04 2.34 2.18 3i79A1 LEU 380 H -0.12 0.63 -0.03 -0.55 8.37 8.29 3i79A1 LEU 380 HA -0.07 0.04 0.49 -0.75 4.35 4.06 3i79A1 LEU 380 HB2 -0.30 0.13 0.12 -0.04 1.64 1.55 3i79A1 LEU 380 HB3 -0.73 -0.03 -0.02 -0.04 1.64 0.83 3i79A1 LEU 380 HG -0.40 0.10 -0.05 -0.04 1.64 1.25 3i79A1 LEU 380 HD13 -0.60 -0.01 -0.16 -0.04 0.93 0.12 3i79A1 LEU 380 HD23 -1.10 -0.01 -0.03 -0.04 0.89 -0.29 3i79A1 ILE 381 H -0.01 0.57 -0.09 -0.55 8.25 8.17 3i79A1 ILE 381 HA 0.11 0.02 0.44 -0.75 4.18 4.00 3i79A1 ILE 381 HB 0.02 0.13 0.15 -0.04 1.89 2.14 3i79A1 ILE 381 HG12 0.00 -0.04 -0.00 -0.04 1.49 1.41 3i79A1 ILE 381 HG13 -0.00 0.09 0.06 -0.04 1.21 1.32 3i79A1 ILE 381 HG23 0.02 -0.02 -0.15 -0.04 0.93 0.74 3i79A1 ILE 381 HD13 -0.01 -0.02 -0.05 -0.04 0.88 0.76 3i79A1 GLU 382 H 0.06 0.50 -0.16 -0.55 8.60 8.45 3i79A1 GLU 382 HA 0.06 0.00 0.44 -0.75 4.29 4.04 3i79A1 GLU 382 HB2 0.04 0.09 0.17 -0.04 2.09 2.34 3i79A1 GLU 382 HB3 0.07 0.12 0.17 -0.04 1.99 2.32 3i79A1 GLU 382 HG2 0.05 -0.02 -0.10 -0.04 2.34 2.22 3i79A1 GLU 382 HG3 0.03 -0.04 0.05 -0.04 2.34 2.34 3i79A1 GLY 383 H 0.20 0.60 -0.17 -0.55 8.43 8.51 3i79A1 GLY 383 HA2 0.00 0.04 0.46 -0.51 4.01 4.01 3i79A1 GLY 383 HA3 0.12 0.10 0.28 -0.51 4.01 3.99 3i79A1 TYR 384 H 0.29 0.72 -0.01 -0.55 8.29 8.73 3i79A1 TYR 384 HA 0.03 0.03 0.51 -0.75 4.56 4.37 3i79A1 TYR 384 HB2 0.22 0.19 0.16 -0.04 3.06 3.58 3i79A1 TYR 384 HB3 0.11 0.01 0.05 -0.04 2.98 3.11 3i79A1 TYR 384 HD2 0.32 -0.03 -0.02 -0.04 7.15 7.38 3i79A1 TYR 384 HE2 0.04 -0.00 -0.06 -0.04 6.85 6.79 3i79A1 LYS 385 H 0.17 0.74 -0.16 -0.55 8.42 8.61 3i79A1 LYS 385 HA 0.12 0.00 0.50 -0.75 4.32 4.19 3i79A1 LYS 385 HB2 0.07 0.09 0.14 -0.04 1.87 2.13 3i79A1 LYS 385 HB3 0.06 0.11 0.10 -0.04 1.79 2.02 3i79A1 LYS 385 HG2 0.05 -0.01 -0.01 -0.04 1.46 1.45 3i79A1 LYS 385 HG3 0.05 -0.04 0.10 -0.04 1.46 1.53 3i79A1 LYS 385 HD2 0.03 -0.01 0.02 -0.04 1.69 1.69 3i79A1 LYS 385 HD3 0.03 0.03 -0.01 -0.04 1.68 1.70 3i79A1 LYS 385 HE2 0.02 -0.08 0.05 -0.04 2.99 2.94 3i79A1 LYS 385 HE3 0.02 -0.02 0.02 -0.04 2.99 2.96 3i79A1 GLU 386 H 0.05 0.40 -0.31 -0.55 8.60 8.20 3i79A1 GLU 386 HA 0.02 0.00 0.51 -0.75 4.29 4.07 3i79A1 GLU 386 HB2 0.01 0.00 0.15 -0.04 2.09 2.21 3i79A1 GLU 386 HB3 -0.03 0.00 0.18 -0.04 1.99 2.10 3i79A1 GLU 386 HG2 -0.03 -0.01 -0.13 -0.04 2.34 2.13 3i79A1 GLU 386 HG3 -0.00 0.00 0.05 -0.04 2.34 2.35 3i79A1 LEU 387 H -0.02 0.56 -0.13 -0.55 8.37 8.24 3i79A1 LEU 387 HA -0.05 0.03 0.42 -0.75 4.35 3.99 3i79A1 LEU 387 HB2 -0.19 0.01 0.12 -0.04 1.64 1.55 3i79A1 LEU 387 HB3 -0.06 0.18 0.21 -0.04 1.64 1.93 3i79A1 LEU 387 HG -0.04 -0.02 -0.22 -0.04 1.64 1.32 3i79A1 LEU 387 HD13 -0.10 -0.02 -0.00 -0.04 0.93 0.77 3i79A1 LEU 387 HD23 -0.28 -0.01 -0.01 -0.04 0.89 0.55 3i79A1 MET 388 H 0.10 0.47 -0.15 -0.55 8.47 8.35 3i79A1 MET 388 HA 0.08 -0.03 0.41 -0.75 4.52 4.22 3i79A1 MET 388 HB2 0.10 0.06 0.18 -0.04 2.15 2.46 3i79A1 MET 388 HB3 0.08 0.01 0.02 -0.04 2.03 2.10 3i79A1 MET 388 HG2 0.29 0.19 0.05 -0.04 2.63 3.12 3i79A1 MET 388 HG3 0.14 -0.04 -0.02 -0.04 2.56 2.60 3i79A1 MET 388 HE3 0.11 0.02 -0.16 -0.04 2.10 2.02 3i79A1 ARG 389 H 0.05 0.72 0.00 -0.55 8.46 8.69 3i79A1 ARG 389 HA 0.05 0.11 0.41 -0.75 4.34 4.15 3i79A1 ARG 389 HB2 0.04 0.03 0.15 -0.04 1.90 2.08 3i79A1 ARG 389 HB3 0.03 0.00 0.14 -0.04 1.80 1.93 3i79A1 ARG 389 HG2 0.02 0.02 -0.12 -0.04 1.67 1.56 3i79A1 ARG 389 HG3 0.03 -0.04 0.08 -0.04 1.67 1.70 3i79A1 ARG 389 HD2 0.02 -0.03 -0.01 -0.04 3.22 3.16 3i79A1 ARG 389 HD3 0.03 -0.04 -0.00 -0.04 3.22 3.17 3i79A1 MET 390 H 0.02 0.38 -0.41 -0.55 8.47 7.92 3i79A1 MET 390 HA 0.01 0.03 0.49 -0.75 4.52 4.29 3i79A1 MET 390 HB2 -0.00 0.17 0.11 -0.04 2.15 2.39 3i79A1 MET 390 HB3 -0.00 -0.05 -0.01 -0.04 2.03 1.92 3i79A1 MET 390 HG2 -0.00 -0.05 0.04 -0.04 2.63 2.58 3i79A1 MET 390 HG3 -0.00 0.11 0.06 -0.04 2.56 2.69 3i79A1 MET 390 HE3 -0.04 0.03 -0.07 -0.04 2.10 1.98 3i79A1 LYS 391 H 0.04 0.30 -0.13 -0.55 8.42 8.07 3i79A1 LYS 391 HA 0.02 0.13 0.79 -0.75 4.32 4.50 3i79A1 LYS 391 HB2 0.05 -0.09 0.07 -0.04 1.87 1.86 3i79A1 LYS 391 HB3 0.03 -0.00 0.05 -0.04 1.79 1.83 3i79A1 LYS 391 HG2 0.06 0.17 0.12 -0.04 1.46 1.77 3i79A1 LYS 391 HG3 0.11 -0.06 -0.30 -0.04 1.46 1.17 3i79A1 LYS 391 HD2 0.05 0.03 -0.03 -0.04 1.69 1.70 3i79A1 LYS 391 HD3 0.07 -0.09 -0.06 -0.04 1.68 1.56 3i79A1 LYS 391 HE2 0.16 -0.06 -0.12 -0.04 2.99 2.93 3i79A1 LYS 391 HE3 0.07 0.05 -0.03 -0.04 2.99 3.04 3i79A1 GLY 392 H 0.07 0.73 0.02 -0.55 8.43 8.71 3i79A1 GLY 392 HA2 0.10 0.07 0.20 -0.51 4.01 3.86 3i79A1 GLY 392 HA3 0.21 0.01 0.80 -0.51 4.01 4.52 3i79A1 GLN 393 H 0.27 0.15 -0.04 -0.55 8.47 8.30 3i79A1 GLN 393 HA 0.04 0.15 0.56 -0.75 4.36 4.36 3i79A1 GLN 393 HB2 0.05 -0.12 0.15 -0.04 2.15 2.18 3i79A1 GLN 393 HB3 0.01 0.18 0.08 -0.04 2.02 2.25 3i79A1 GLN 393 HG2 0.04 0.03 -0.08 -0.04 2.40 2.35 3i79A1 GLN 393 HG3 0.07 -0.03 -0.48 -0.04 2.39 1.90 3i79A1 GLN 393 HE21 0.03 -0.17 0.07 -0.04 6.97 6.85 3i79A1 GLN 393 HE22 0.03 0.70 0.19 -0.04 7.69 8.56 3i79A1 ASP 394 H 0.01 0.14 -0.13 -0.55 8.40 7.88 3i79A1 ASP 394 HA -0.29 0.13 0.20 -0.75 4.63 3.91 3i79A1 ASP 394 HB2 0.03 -0.07 0.08 -0.04 2.71 2.71 3i79A1 ASP 394 HB3 0.08 0.11 -0.03 -0.04 2.70 2.81 3i79A1 ALA 395 H -0.07 0.13 0.06 -0.55 8.40 7.98 3i79A1 ALA 395 HA -0.08 0.15 0.23 -0.75 4.34 3.89 3i79A1 ALA 395 HB3 -0.04 0.02 0.01 -0.04 1.41 1.36 3i79A1 SER 396 H 0.00 0.05 -0.16 -0.55 8.46 7.80 3i79A1 SER 396 HA 0.01 0.12 0.39 -0.75 4.49 4.25 3i79A1 SER 396 HB2 0.02 0.07 0.01 -0.04 3.95 4.01 3i79A1 SER 396 HB3 0.02 -0.01 0.02 -0.04 3.93 3.92 3i79A1 MET 397 H 0.00 0.09 -0.65 -0.55 8.47 7.37 3i79A1 MET 397 HA 0.01 0.09 0.58 -0.75 4.52 4.45 3i79A1 MET 397 HB2 0.02 -0.05 -0.06 -0.04 2.15 2.03 3i79A1 MET 397 HB3 -0.00 0.00 -0.05 -0.04 2.03 1.94 3i79A1 MET 397 HG2 -0.04 0.06 -0.27 -0.04 2.63 2.34 3i79A1 MET 397 HG3 -0.01 0.06 -0.56 -0.04 2.56 2.01 3i79A1 MET 397 HE3 0.15 -0.01 -0.13 -0.04 2.10 2.07 3i79A1 LEU 398 H 0.03 0.15 -0.12 -0.55 8.37 7.88 3i79A1 LEU 398 HA 0.00 0.27 0.16 -0.75 4.35 4.02 3i79A1 LEU 398 HB2 0.08 -0.09 -0.01 -0.04 1.64 1.59 3i79A1 LEU 398 HB3 0.13 -0.05 -0.04 -0.04 1.64 1.64 3i79A1 LEU 398 HG 0.05 0.12 -0.08 -0.04 1.64 1.69 3i79A1 LEU 398 HD13 0.28 -0.03 -0.12 -0.04 0.93 1.01 3i79A1 LEU 398 HD23 0.05 0.03 -0.18 -0.04 0.89 0.76 3i79A1 ASP 399 H 0.02 -0.01 -0.20 -0.55 8.40 7.66 3i79A1 ASP 399 HA 0.01 0.25 0.77 -0.75 4.63 4.91 3i79A1 ASP 399 HB2 0.00 0.11 -0.00 -0.04 2.71 2.78 3i79A1 ASP 399 HB3 0.02 -0.29 0.02 -0.04 2.70 2.41 3i79A1 ALA 400 H 0.01 0.22 0.15 -0.55 8.40 8.23 3i79A1 ALA 400 HA 0.01 0.18 0.67 -0.75 4.34 4.46 3i79A1 ALA 400 HB3 0.01 0.04 0.10 -0.04 1.41 1.51 3i79A1 SER 401 H 0.01 0.12 -0.03 -0.55 8.46 8.01 3i79A1 SER 401 HA -0.04 0.11 0.47 -0.75 4.49 4.28 3i79A1 SER 401 HB2 0.01 0.05 0.08 -0.04 3.95 4.05 3i79A1 SER 401 HB3 0.06 0.02 0.01 -0.04 3.93 3.98 3i79A1 ALA 402 H 0.04 0.03 -0.46 -0.55 8.40 7.46 3i79A1 ALA 402 HA 0.12 0.15 0.48 -0.75 4.34 4.33 3i79A1 ALA 402 HB3 0.02 0.09 0.03 -0.04 1.41 1.51 3i79A1 VAL 403 H -0.01 0.27 -0.36 -0.55 8.24 7.59 3i79A1 VAL 403 HA -0.18 0.09 0.46 -0.75 4.13 3.75 3i79A1 VAL 403 HB -0.02 0.14 0.10 -0.04 2.12 2.30 3i79A1 VAL 403 HG13 -0.11 -0.01 -0.12 -0.04 0.97 0.69 3i79A1 VAL 403 HG23 -0.00 0.04 0.00 -0.04 0.95 0.95 3i79A1 GLU 404 H -0.05 0.30 -0.17 -0.55 8.60 8.13 3i79A1 GLU 404 HA -0.05 0.02 0.41 -0.75 4.29 3.91 3i79A1 GLU 404 HB2 -0.24 0.12 0.13 -0.04 2.09 2.07 3i79A1 GLU 404 HB3 -0.15 -0.00 0.02 -0.04 1.99 1.81 3i79A1 GLU 404 HG2 -0.04 -0.04 0.03 -0.04 2.34 2.25 3i79A1 GLU 404 HG3 -0.06 0.16 0.07 -0.04 2.34 2.47 3i79A1 HIS 405 H -0.05 0.44 -0.22 -0.55 8.41 8.04 3i79A1 HIS 405 HA 0.00 0.04 0.44 -0.75 4.63 4.36 3i79A1 HIS 405 HB2 -0.02 0.07 0.13 -0.04 3.26 3.41 3i79A1 HIS 405 HB3 -0.01 0.01 -0.00 -0.04 3.20 3.15 3i79A1 HIS 405 HD2 0.00 -0.01 -0.00 -0.04 6.97 6.92 3i79A1 HIS 405 HE1 -0.01 -0.04 -0.04 -0.04 7.75 7.61 3i79A1 GLU 406 H 0.01 0.45 -0.22 -0.55 8.60 8.29 3i79A1 GLU 406 HA 0.00 0.04 0.46 -0.75 4.29 4.04 3i79A1 GLU 406 HB2 -0.08 0.08 0.11 -0.04 2.09 2.16 3i79A1 GLU 406 HB3 -0.24 0.04 0.16 -0.04 1.99 1.91 3i79A1 GLU 406 HG2 -0.19 -0.02 -0.06 -0.04 2.34 2.04 3i79A1 GLU 406 HG3 -0.20 -0.02 -0.23 -0.04 2.34 1.85 3i79A1 VAL 407 H -0.03 0.64 -0.13 -0.55 8.24 8.17 3i79A1 VAL 407 HA 0.35 0.02 0.46 -0.75 4.13 4.21 3i79A1 VAL 407 HB 0.05 0.12 0.12 -0.04 2.12 2.37 3i79A1 VAL 407 HG13 0.04 -0.02 -0.14 -0.04 0.97 0.81 3i79A1 VAL 407 HG23 0.20 0.04 -0.04 -0.04 0.95 1.10 3i79A1 ASP 408 H 0.05 0.49 -0.22 -0.55 8.40 8.17 3i79A1 ASP 408 HA 0.06 -0.02 0.44 -0.75 4.63 4.36 3i79A1 ASP 408 HB2 0.06 0.14 0.20 -0.04 2.71 3.07 3i79A1 ASP 408 HB3 0.07 -0.02 -0.01 -0.04 2.70 2.70 3i79A1 GLN 409 H 0.05 0.53 -0.14 -0.55 8.47 8.37 3i79A1 GLN 409 HA 0.03 0.03 0.50 -0.75 4.36 4.17 3i79A1 GLN 409 HB2 0.02 0.11 0.15 -0.04 2.15 2.38 3i79A1 GLN 409 HB3 0.01 -0.03 0.01 -0.04 2.02 1.97 3i79A1 GLN 409 HG2 0.05 0.15 0.04 -0.04 2.40 2.59 3i79A1 GLN 409 HG3 0.02 -0.03 -0.00 -0.04 2.39 2.34 3i79A1 GLN 409 HE21 0.02 -0.01 -0.00 -0.04 6.97 6.94 3i79A1 GLN 409 HE22 0.01 0.01 0.01 -0.04 7.69 7.68 3i79A1 VAL 410 H 0.05 0.44 -0.25 -0.55 8.24 7.93 3i79A1 VAL 410 HA -0.03 0.07 0.52 -0.75 4.13 3.93 3i79A1 VAL 410 HB 0.12 0.10 0.17 -0.04 2.12 2.47 3i79A1 VAL 410 HG13 -0.49 -0.02 -0.09 -0.04 0.97 0.33 3i79A1 VAL 410 HG23 -0.11 0.08 0.01 -0.04 0.95 0.88 3i79A1 LEU 411 H 0.10 0.65 0.00 -0.55 8.37 8.57 3i79A1 LEU 411 HA -0.01 0.03 0.41 -0.75 4.35 4.02 3i79A1 LEU 411 HB2 -0.02 0.02 0.13 -0.04 1.64 1.72 3i79A1 LEU 411 HB3 -0.30 0.06 -0.03 -0.04 1.64 1.32 3i79A1 LEU 411 HG 0.09 0.11 -0.02 -0.04 1.64 1.79 3i79A1 LEU 411 HD13 -0.23 -0.03 -0.06 -0.04 0.93 0.56 3i79A1 LEU 411 HD23 -0.17 -0.01 -0.06 -0.04 0.89 0.61 3i79A1 ASP 412 H 0.02 0.71 -0.11 -0.55 8.40 8.47 3i79A1 ASP 412 HA 0.03 0.01 0.49 -0.75 4.63 4.40 3i79A1 ASP 412 HB2 0.03 0.09 0.10 -0.04 2.71 2.89 3i79A1 ASP 412 HB3 0.03 -0.06 0.05 -0.04 2.70 2.68 3i79A1 ALA 413 H 0.00 0.24 -0.64 -0.55 8.40 7.45 3i79A1 ALA 413 HA 0.00 0.06 0.73 -0.75 4.34 4.38 3i79A1 ALA 413 HB3 -0.01 0.05 0.11 -0.04 1.41 1.53 3i79A1 VAL 414 H -0.02 0.30 -0.31 -0.55 8.24 7.66 3i79A1 VAL 414 HA -0.01 0.14 0.84 -0.75 4.13 4.36 3i79A1 VAL 414 HB -0.00 -0.01 0.12 -0.04 2.12 2.18 3i79A1 VAL 414 HG13 -0.00 -0.04 0.03 -0.04 0.97 0.91 3i79A1 VAL 414 HG23 -0.01 0.06 -0.16 -0.04 0.95 0.80 3i79A1 ASP 415 H -0.00 0.15 -0.22 -0.55 8.40 7.79 3i79A1 ASP 415 HA 0.04 0.03 0.27 -0.75 4.63 4.22 3i79A1 ASP 415 HB2 0.05 -0.14 0.14 -0.04 2.71 2.73 3i79A1 ASP 415 HB3 0.02 0.05 -0.03 -0.04 2.70 2.71 3i79A1 PHE 416 H 0.13 0.06 0.08 -0.55 8.34 8.06 3i79A1 PHE 416 HA 0.00 0.20 0.42 -0.75 4.62 4.49 3i79A1 PHE 416 HB2 0.00 -0.02 -0.10 -0.04 3.15 2.99 3i79A1 PHE 416 HB3 -0.00 -0.01 0.08 -0.04 3.06 3.08 3i79A1 PHE 416 HD2 -0.00 0.00 -0.04 -0.04 7.28 7.20 3i79A1 PHE 416 HE2 -0.01 -0.06 -0.00 -0.04 7.38 7.26 3i79A1 PHE 416 HZ -0.02 -0.10 0.01 -0.04 7.32 7.17 3i79A1 SER 425 HA -0.02 -0.09 0.22 -0.75 4.49 3.84 3i79A1 SER 425 HB2 0.08 0.06 0.12 -0.04 3.95 4.17 3i79A1 SER 425 HB3 0.13 -0.07 0.11 -0.04 3.93 4.05 3i79A1 GLU 426 H 0.02 0.22 0.17 -0.55 8.60 8.46 3i79A1 GLU 426 HA 0.03 0.11 0.63 -0.75 4.29 4.31 3i79A1 GLU 426 HB2 0.02 0.04 0.15 -0.04 2.09 2.26 3i79A1 GLU 426 HB3 0.03 0.04 0.06 -0.04 1.99 2.07 3i79A1 GLU 426 HG2 0.01 -0.03 0.02 -0.04 2.34 2.30 3i79A1 GLU 426 HG3 0.01 0.00 0.10 -0.04 2.34 2.41 3i79A1 PHE 427 H 0.16 0.07 -0.20 -0.55 8.34 7.82 3i79A1 PHE 427 HA -0.00 0.12 0.34 -0.75 4.62 4.33 3i79A1 PHE 427 HB2 -0.08 0.03 0.03 -0.04 3.15 3.09 3i79A1 PHE 427 HB3 -0.07 -0.01 -0.03 -0.04 3.06 2.91 3i79A1 PHE 427 HD2 0.11 0.04 -0.18 -0.04 7.28 7.20 3i79A1 PHE 427 HE2 0.22 0.07 -0.02 -0.04 7.38 7.61 3i79A1 PHE 427 HZ 0.32 -0.01 -0.04 -0.04 7.32 7.55 3i79A1 VAL 428 H 0.19 0.29 -0.42 -0.55 8.24 7.75 3i79A1 VAL 428 HA 0.08 0.05 0.31 -0.75 4.13 3.81 3i79A1 VAL 428 HB 0.10 0.11 0.11 -0.04 2.12 2.40 3i79A1 VAL 428 HG13 0.03 0.02 -0.09 -0.04 0.97 0.89 3i79A1 VAL 428 HG23 0.33 -0.01 -0.04 -0.04 0.95 1.19 3i79A1 THR 429 H 0.02 0.24 -0.11 -0.55 8.28 7.87 3i79A1 THR 429 HA -0.02 0.04 0.33 -0.75 4.39 3.99 3i79A1 THR 429 HB 0.01 0.01 0.11 -0.04 4.32 4.41 3i79A1 THR 429 HG23 -0.00 0.05 0.06 -0.04 1.22 1.29 3i79A1 VAL 430 H -0.07 0.32 -0.23 -0.55 8.24 7.72 3i79A1 VAL 430 HA -0.05 0.05 0.50 -0.75 4.13 3.88 3i79A1 VAL 430 HB -0.14 0.06 0.05 -0.04 2.12 2.06 3i79A1 VAL 430 HG13 -0.07 0.01 -0.09 -0.04 0.97 0.78 3i79A1 VAL 430 HG23 -0.03 0.02 -0.02 -0.04 0.95 0.89 3i79A1 ALA 431 H -0.24 0.46 -0.18 -0.55 8.40 7.89 3i79A1 ALA 431 HA -0.14 0.02 0.36 -0.75 4.34 3.83 3i79A1 ALA 431 HB3 -0.29 0.03 0.10 -0.04 1.41 1.21 3i79A1 MET 432 H -0.06 0.42 -0.21 -0.55 8.47 8.08 3i79A1 MET 432 HA -0.01 0.04 0.37 -0.75 4.52 4.17 3i79A1 MET 432 HB2 -0.03 0.08 0.12 -0.04 2.15 2.27 3i79A1 MET 432 HB3 -0.03 -0.03 0.02 -0.04 2.03 1.95 3i79A1 MET 432 HG2 -0.05 0.19 0.04 -0.04 2.63 2.77 3i79A1 MET 432 HG3 -0.04 -0.00 -0.00 -0.04 2.56 2.47 3i79A1 MET 432 HE3 -0.02 0.01 0.06 -0.04 2.10 2.10 3i79A1 ASP 433 H -0.02 0.43 -0.04 -0.55 8.40 8.21 3i79A1 ASP 433 HA -0.00 0.01 0.44 -0.75 4.63 4.32 3i79A1 ASP 433 HB2 0.01 -0.04 0.10 -0.04 2.71 2.73 3i79A1 ASP 433 HB3 -0.01 0.06 0.13 -0.04 2.70 2.84 3i79A1 ARG 434 H -0.01 0.35 -0.46 -0.55 8.46 7.78 3i79A1 ARG 434 HA 0.01 0.05 0.64 -0.75 4.34 4.29 3i79A1 ARG 434 HB2 -0.01 0.22 0.08 -0.04 1.90 2.15 3i79A1 ARG 434 HB3 0.00 -0.06 -0.01 -0.04 1.80 1.69 3i79A1 ARG 434 HG2 -0.01 -0.06 0.03 -0.04 1.67 1.59 3i79A1 ARG 434 HG3 -0.02 0.07 0.03 -0.04 1.67 1.71 3i79A1 ARG 434 HD2 -0.03 -0.01 -0.07 -0.04 3.22 3.07 3i79A1 ARG 434 HD3 -0.05 0.07 -0.09 -0.04 3.22 3.10 3i79A1 LYS 435 H 0.01 0.39 -0.19 -0.55 8.42 8.08 3i79A1 LYS 435 HA 0.02 0.05 0.48 -0.75 4.32 4.12 3i79A1 LYS 435 HB2 0.01 0.16 0.17 -0.04 1.87 2.17 3i79A1 LYS 435 HB3 0.03 -0.09 0.04 -0.04 1.79 1.73 3i79A1 LYS 435 HG2 0.06 -0.06 0.01 -0.04 1.46 1.43 3i79A1 LYS 435 HG3 0.05 0.27 0.16 -0.04 1.46 1.90 3i79A1 LYS 435 HD2 0.10 0.01 -0.05 -0.04 1.69 1.71 3i79A1 LYS 435 HD3 0.03 0.01 0.01 -0.04 1.68 1.68 3i79A1 LYS 435 HE2 0.06 -0.01 -0.05 -0.04 2.99 2.95 3i79A1 LYS 435 HE3 0.05 -0.04 -0.02 -0.04 2.99 2.94 3i79A1 THR 436 H 0.01 0.34 -0.08 -0.55 8.28 7.99 3i79A1 THR 436 HA 0.01 0.08 0.52 -0.75 4.39 4.25 3i79A1 THR 436 HB -0.00 -0.07 0.06 -0.04 4.32 4.28 3i79A1 THR 436 HG23 -0.04 0.02 -0.06 -0.04 1.22 1.10 3i79A1 LEU 437 H 0.03 0.30 -0.68 -0.55 8.37 7.48 3i79A1 LEU 437 HA 0.05 0.01 0.37 -0.75 4.35 4.03 3i79A1 LEU 437 HB2 0.02 0.12 0.18 -0.04 1.64 1.93 3i79A1 LEU 437 HB3 0.02 0.14 0.12 -0.04 1.64 1.89 3i79A1 LEU 437 HG 0.02 -0.03 -0.20 -0.04 1.64 1.39 3i79A1 LEU 437 HD13 0.03 -0.03 0.05 -0.04 0.93 0.94 3i79A1 LEU 437 HD23 0.01 0.01 0.02 -0.04 0.89 0.90 3i79A1 LEU 438 H 0.03 0.30 -0.21 -0.55 8.37 7.95 3i79A1 LEU 438 HA 0.04 0.05 0.38 -0.75 4.35 4.07 3i79A1 LEU 438 HB2 0.03 0.04 0.09 -0.04 1.64 1.76 3i79A1 LEU 438 HB3 0.03 0.04 0.00 -0.04 1.64 1.67 3i79A1 LEU 438 HG 0.03 -0.03 -0.01 -0.04 1.64 1.60 3i79A1 LEU 438 HD13 0.02 0.01 0.05 -0.04 0.93 0.97 3i79A1 LEU 438 HD23 0.02 0.01 -0.04 -0.04 0.89 0.84 3i79A1 SER 439 H 0.07 0.34 -0.44 -0.55 8.46 7.88 3i79A1 SER 439 HA 0.10 0.10 0.67 -0.75 4.49 4.60 3i79A1 SER 439 HB2 0.11 0.12 0.11 -0.04 3.95 4.24 3i79A1 SER 439 HB3 0.14 -0.02 -0.09 -0.04 3.93 3.92 3i79A1 ARG 440 H 0.14 0.56 0.09 -0.55 8.46 8.69 3i79A1 ARG 440 HA 0.21 0.05 0.52 -0.75 4.34 4.37 3i79A1 ARG 440 HB2 0.11 0.06 0.14 -0.04 1.90 2.17 3i79A1 ARG 440 HB3 0.14 -0.04 0.03 -0.04 1.80 1.89 3i79A1 ARG 440 HG2 0.42 -0.02 0.00 -0.04 1.67 2.03 3i79A1 ARG 440 HG3 0.15 0.15 -0.05 -0.04 1.67 1.88 3i79A1 ARG 440 HD2 0.16 -0.03 -0.02 -0.04 3.22 3.30 3i79A1 ARG 440 HD3 0.13 0.00 -0.04 -0.04 3.22 3.27 3i79A1 GLU 441 H 0.07 0.73 0.07 -0.55 8.60 8.92 3i79A1 GLU 441 HA 0.01 0.01 0.44 -0.75 4.29 3.99 3i79A1 GLU 441 HB2 0.03 0.07 0.11 -0.04 2.09 2.25 3i79A1 GLU 441 HB3 0.03 0.03 0.07 -0.04 1.99 2.08 3i79A1 GLU 441 HG2 0.01 -0.01 -0.15 -0.04 2.34 2.15 3i79A1 GLU 441 HG3 -0.00 -0.03 0.03 -0.04 2.34 2.30 3i79A1 ARG 442 H 0.06 0.31 -0.41 -0.55 8.46 7.87 3i79A1 ARG 442 HA 0.03 0.02 0.45 -0.75 4.34 4.09 3i79A1 ARG 442 HB2 0.04 0.08 0.18 -0.04 1.90 2.17 3i79A1 ARG 442 HB3 0.07 0.08 0.21 -0.04 1.80 2.12 3i79A1 ARG 442 HG2 0.06 -0.02 -0.17 -0.04 1.67 1.50 3i79A1 ARG 442 HG3 0.04 -0.05 0.05 -0.04 1.67 1.67 3i79A1 ARG 442 HD2 0.04 -0.03 -0.00 -0.04 3.22 3.19 3i79A1 ARG 442 HD3 0.03 0.00 0.04 -0.04 3.22 3.25 3i79A1 LEU 443 H 0.09 0.43 -0.35 -0.55 8.37 7.99 3i79A1 LEU 443 HA 0.11 0.01 0.37 -0.75 4.35 4.10 3i79A1 LEU 443 HB2 0.04 0.17 0.14 -0.04 1.64 1.95 3i79A1 LEU 443 HB3 0.05 0.09 0.20 -0.04 1.64 1.94 3i79A1 LEU 443 HG 0.30 -0.07 -0.26 -0.04 1.64 1.57 3i79A1 LEU 443 HD13 0.14 0.01 -0.15 -0.04 0.93 0.89 3i79A1 LEU 443 HD23 -0.68 -0.01 -0.04 -0.04 0.89 0.12 3i79A1 GLU 444 H 0.03 0.63 -0.00 -0.55 8.60 8.70 3i79A1 GLU 444 HA -0.40 -0.02 0.38 -0.75 4.29 3.50 3i79A1 GLU 444 HB2 -0.44 0.03 0.11 -0.04 2.09 1.76 3i79A1 GLU 444 HB3 -0.21 0.08 0.12 -0.04 1.99 1.94 3i79A1 GLU 444 HG2 -0.36 0.02 -0.13 -0.04 2.34 1.82 3i79A1 GLU 444 HG3 -1.22 -0.08 0.05 -0.04 2.34 1.04 3i79A1 ARG 445 H -0.03 0.61 -0.14 -0.55 8.46 8.36 3i79A1 ARG 445 HA -0.02 -0.01 0.42 -0.75 4.34 3.97 3i79A1 ARG 445 HB2 0.01 0.10 0.16 -0.04 1.90 2.13 3i79A1 ARG 445 HB3 0.00 -0.03 0.01 -0.04 1.80 1.74 3i79A1 ARG 445 HG2 -0.02 -0.05 0.03 -0.04 1.67 1.59 3i79A1 ARG 445 HG3 -0.03 0.08 0.10 -0.04 1.67 1.78 3i79A1 ARG 445 HD2 -0.00 -0.02 -0.02 -0.04 3.22 3.14 3i79A1 ARG 445 HD3 -0.01 -0.04 -0.03 -0.04 3.22 3.11 3i79A1 ALA 446 H 0.05 0.69 -0.17 -0.55 8.40 8.42 3i79A1 ALA 446 HA 0.03 -0.01 0.41 -0.75 4.34 4.02 3i79A1 ALA 446 HB3 0.05 0.00 0.03 -0.04 1.41 1.45 3i79A1 PHE 447 H 0.19 0.53 -0.30 -0.55 8.34 8.21 3i79A1 PHE 447 HA -0.05 -0.01 0.52 -0.75 4.62 4.34 3i79A1 PHE 447 HB2 0.15 0.04 0.06 -0.04 3.15 3.35 3i79A1 PHE 447 HB3 -0.03 0.13 0.19 -0.04 3.06 3.31 3i79A1 PHE 447 HD2 -0.20 0.06 -0.19 -0.04 7.28 6.90 3i79A1 PHE 447 HE2 -0.13 -0.01 -0.20 -0.04 7.38 7.00 3i79A1 PHE 447 HZ 0.03 0.05 -0.26 -0.04 7.32 7.09 3i79A1 ARG 448 H 0.13 0.73 0.07 -0.55 8.46 8.84 3i79A1 ARG 448 HA 0.07 -0.05 0.43 -0.75 4.34 4.03 3i79A1 ARG 448 HB2 0.00 0.10 0.16 -0.04 1.90 2.13 3i79A1 ARG 448 HB3 0.00 -0.01 0.03 -0.04 1.80 1.78 3i79A1 ARG 448 HG2 -0.04 0.21 0.00 -0.04 1.67 1.80 3i79A1 ARG 448 HG3 -0.04 -0.03 -0.00 -0.04 1.67 1.56 3i79A1 ARG 448 HD2 0.05 0.00 0.02 -0.04 3.22 3.25 3i79A1 ARG 448 HD3 0.24 -0.07 -0.04 -0.04 3.22 3.31 3i79A1 MET 449 H 0.02 0.71 -0.13 -0.55 8.47 8.52 3i79A1 MET 449 HA -0.03 0.04 0.32 -0.75 4.52 4.09 3i79A1 MET 449 HB2 0.01 0.13 0.08 -0.04 2.15 2.32 3i79A1 MET 449 HB3 0.02 0.02 0.04 -0.04 2.03 2.07 3i79A1 MET 449 HG2 -0.01 -0.03 -0.06 -0.04 2.63 2.50 3i79A1 MET 449 HG3 -0.02 0.00 0.03 -0.04 2.56 2.53 3i79A1 MET 449 HE3 -0.01 -0.00 -0.03 -0.04 2.10 2.02 3i79A1 PHE 450 H 0.05 0.47 -0.29 -0.55 8.34 8.02 3i79A1 PHE 450 HA -0.14 0.00 0.50 -0.75 4.62 4.24 3i79A1 PHE 450 HB2 -0.18 0.08 0.11 -0.04 3.15 3.12 3i79A1 PHE 450 HB3 -0.34 0.08 0.15 -0.04 3.06 2.91 3i79A1 PHE 450 HD2 -0.30 0.02 -0.26 -0.04 7.28 6.69 3i79A1 PHE 450 HE2 -0.19 -0.06 0.02 -0.04 7.38 7.11 3i79A1 PHE 450 HZ -0.15 -0.09 0.04 -0.04 7.32 7.08 3i79A1 ASP 451 H -0.14 0.51 -0.35 -0.55 8.40 7.87 3i79A1 ASP 451 HA -0.26 -0.01 0.67 -0.75 4.63 4.27 3i79A1 ASP 451 HB2 -0.38 0.04 0.02 -0.04 2.71 2.35 3i79A1 ASP 451 HB3 -0.13 0.15 0.24 -0.04 2.70 2.92 3i79A1 SER 452 H -0.27 0.36 -0.01 -0.55 8.46 7.98 3i79A1 SER 452 HA -0.11 0.20 0.28 -0.75 4.49 4.10 3i79A1 SER 452 HB2 -0.11 0.00 0.07 -0.04 3.95 3.87 3i79A1 SER 452 HB3 -0.17 0.15 0.08 -0.04 3.93 3.96 3i79A1 ASP 453 H -0.13 0.02 -0.12 -0.55 8.40 7.63 3i79A1 ASP 453 HA -0.06 0.21 0.66 -0.75 4.63 4.68 3i79A1 ASP 453 HB2 -0.08 -0.08 0.07 -0.04 2.71 2.58 3i79A1 ASP 453 HB3 -0.05 0.03 0.11 -0.04 2.70 2.75 3i79A1 ASN 454 H -0.07 0.48 -0.48 -0.55 8.53 7.92 3i79A1 ASN 454 HA -0.02 0.07 0.32 -0.75 4.76 4.37 3i79A1 ASN 454 HB2 -0.02 0.15 -0.11 -0.04 2.88 2.86 3i79A1 ASN 454 HB3 -0.01 -0.07 0.20 -0.04 2.79 2.88 3i79A1 ASN 454 HD21 -0.02 0.00 -0.01 -0.04 7.03 6.97 3i79A1 ASN 454 HD22 -0.01 -0.05 0.00 -0.04 7.74 7.64 3i79A1 SER 455 H -0.03 0.01 -0.26 -0.55 8.46 7.63 3i79A1 SER 455 HA 0.00 0.21 0.47 -0.75 4.49 4.41 3i79A1 SER 455 HB2 0.00 0.01 0.05 -0.04 3.95 3.98 3i79A1 SER 455 HB3 -0.02 0.05 0.00 -0.04 3.93 3.92 3i79A1 GLY 456 H 0.04 0.07 -0.23 -0.55 8.43 7.76 3i79A1 GLY 456 HA2 0.18 0.01 0.26 -0.51 4.01 3.95 3i79A1 GLY 456 HA3 0.10 0.15 0.56 -0.51 4.01 4.30 3i79A1 LYS 457 H 0.05 0.07 -0.30 -0.55 8.42 7.69 3i79A1 LYS 457 HA 0.21 0.29 0.92 -0.75 4.32 4.98 3i79A1 LYS 457 HB2 0.04 -0.04 -0.17 -0.04 1.87 1.67 3i79A1 LYS 457 HB3 0.07 -0.02 -0.19 -0.04 1.79 1.61 3i79A1 LYS 457 HG2 0.07 0.12 -0.42 -0.04 1.46 1.19 3i79A1 LYS 457 HG3 0.05 0.02 -0.20 -0.04 1.46 1.29 3i79A1 LYS 457 HD2 0.09 -0.08 -0.47 -0.04 1.69 1.20 3i79A1 LYS 457 HD3 0.12 0.08 -0.35 -0.04 1.68 1.49 3i79A1 LYS 457 HE2 0.07 -0.08 -0.10 -0.04 2.99 2.84 3i79A1 LYS 457 HE3 0.06 0.09 -0.12 -0.04 2.99 2.98 3i79A1 ILE 458 H 0.12 0.67 0.31 -0.55 8.25 8.80 3i79A1 ILE 458 HA -0.01 0.14 0.80 -0.75 4.18 4.35 3i79A1 ILE 458 HB -0.08 -0.00 0.10 -0.04 1.89 1.86 3i79A1 ILE 458 HG12 -0.11 0.06 -0.02 -0.04 1.49 1.38 3i79A1 ILE 458 HG13 -0.61 -0.02 -0.27 -0.04 1.21 0.27 3i79A1 ILE 458 HG23 -0.18 0.03 -0.15 -0.04 0.93 0.59 3i79A1 ILE 458 HD13 -0.83 0.01 -0.08 -0.04 0.88 -0.06 3i79A1 SER 459 H 0.03 0.13 0.13 -0.55 8.46 8.20 3i79A1 SER 459 HA 0.05 0.29 0.67 -0.75 4.49 4.74 3i79A1 SER 459 HB2 0.04 0.11 0.23 -0.04 3.95 4.29 3i79A1 SER 459 HB3 0.02 0.10 0.14 -0.04 3.93 4.16 3i79A1 SER 460 H 0.09 0.61 0.25 -0.55 8.46 8.86 3i79A1 SER 460 HA 0.17 0.08 0.39 -0.75 4.49 4.37 3i79A1 SER 460 HB2 0.14 0.03 0.15 -0.04 3.95 4.23 3i79A1 SER 460 HB3 0.27 0.03 -0.01 -0.04 3.93 4.17 3i79A1 THR 461 H 0.08 0.14 -0.08 -0.55 8.28 7.87 3i79A1 THR 461 HA 0.12 0.11 0.45 -0.75 4.39 4.32 3i79A1 THR 461 HB 0.05 -0.02 0.05 -0.04 4.32 4.36 3i79A1 THR 461 HG23 0.06 0.03 -0.05 -0.04 1.22 1.21 3i79A1 GLU 462 H 0.03 0.04 -0.28 -0.55 8.60 7.85 3i79A1 GLU 462 HA 0.04 0.11 0.53 -0.75 4.29 4.22 3i79A1 GLU 462 HB2 0.03 0.02 0.13 -0.04 2.09 2.23 3i79A1 GLU 462 HB3 0.15 0.07 0.04 -0.04 1.99 2.21 3i79A1 GLU 462 HG2 0.15 0.09 0.06 -0.04 2.34 2.60 3i79A1 GLU 462 HG3 0.05 -0.08 0.05 -0.04 2.34 2.32 3i79A1 LEU 463 H -0.10 0.56 -0.17 -0.55 8.37 8.11 3i79A1 LEU 463 HA -0.50 0.03 0.43 -0.75 4.35 3.56 3i79A1 LEU 463 HB2 -0.29 0.13 0.12 -0.04 1.64 1.56 3i79A1 LEU 463 HB3 -0.79 -0.03 -0.05 -0.04 1.64 0.73 3i79A1 LEU 463 HG -0.10 0.13 -0.14 -0.04 1.64 1.49 3i79A1 LEU 463 HD13 0.14 -0.02 -0.13 -0.04 0.93 0.88 3i79A1 LEU 463 HD23 -0.11 -0.01 -0.06 -0.04 0.89 0.67 3i79A1 ALA 464 H -0.04 0.47 -0.22 -0.55 8.40 8.06 3i79A1 ALA 464 HA 0.15 0.01 0.43 -0.75 4.34 4.18 3i79A1 ALA 464 HB3 0.28 0.04 0.10 -0.04 1.41 1.79 3i79A1 THR 465 H -0.02 0.38 -0.21 -0.55 8.28 7.89 3i79A1 THR 465 HA 0.05 0.05 0.56 -0.75 4.39 4.30 3i79A1 THR 465 HB -0.01 0.11 0.19 -0.04 4.32 4.57 3i79A1 THR 465 HG23 0.06 -0.01 -0.05 -0.04 1.22 1.18 3i79A1 ILE 466 H -0.23 0.63 -0.01 -0.55 8.25 8.08 3i79A1 ILE 466 HA -0.20 0.05 0.44 -0.75 4.18 3.72 3i79A1 ILE 466 HB -0.60 0.04 0.18 -0.04 1.89 1.47 3i79A1 ILE 466 HG12 -0.57 0.00 0.06 -0.04 1.49 0.95 3i79A1 ILE 466 HG13 -0.43 0.03 0.09 -0.04 1.21 0.87 3i79A1 ILE 466 HG23 -0.45 -0.02 -0.16 -0.04 0.93 0.26 3i79A1 ILE 466 HD13 -1.09 -0.02 -0.12 -0.04 0.88 -0.40 3i79A1 PHE 467 H -0.32 0.69 -0.06 -0.55 8.34 8.10 3i79A1 PHE 467 HA -0.09 0.03 0.44 -0.75 4.62 4.24 3i79A1 PHE 467 HB2 -0.55 0.11 0.08 -0.04 3.15 2.75 3i79A1 PHE 467 HB3 -0.09 0.04 -0.01 -0.04 3.06 2.95 3i79A1 PHE 467 HD2 -1.06 -0.00 -0.07 -0.04 7.28 6.11 3i79A1 PHE 467 HE2 -0.26 -0.00 -0.08 -0.04 7.38 7.00 3i79A1 PHE 467 HZ -0.12 0.01 -0.08 -0.04 7.32 7.09 3i79A1 GLY 468 H 0.08 0.36 -0.34 -0.55 8.43 7.99 3i79A1 GLY 468 HA2 0.14 -0.04 0.64 -0.51 4.01 4.24 3i79A1 GLY 468 HA3 0.11 0.22 0.46 -0.51 4.01 4.30 3i79A1 VAL 469 H 0.04 0.61 -0.00 -0.55 8.24 8.34 3i79A1 VAL 469 HA 0.06 -0.03 0.46 -0.75 4.13 3.87 3i79A1 VAL 469 HB -0.00 0.15 0.16 -0.04 2.12 2.39 3i79A1 VAL 469 HG13 0.05 -0.03 -0.08 -0.04 0.97 0.86 3i79A1 VAL 469 HG23 0.11 0.03 0.04 -0.04 0.95 1.09 3i79A1 SER 470 H 0.04 0.40 -0.31 -0.55 8.46 8.05 3i79A1 SER 470 HA 0.04 0.06 0.42 -0.75 4.49 4.26 3i79A1 SER 470 HB2 0.17 -0.04 0.09 -0.04 3.95 4.13 3i79A1 SER 470 HB3 0.10 -0.06 0.10 -0.04 3.93 4.03 3i79A1 ASP 471 H 0.08 0.32 -0.66 -0.55 8.40 7.59 3i79A1 ASP 471 HA 0.08 0.00 0.35 -0.75 4.63 4.31 3i79A1 ASP 471 HB2 0.04 0.02 -0.23 -0.04 2.71 2.50 3i79A1 ASP 471 HB3 0.04 0.07 0.14 -0.04 2.70 2.91 3i79A1 VAL 472 H 0.17 0.55 -0.16 -0.55 8.24 8.24 3i79A1 VAL 472 HA 0.07 0.08 0.75 -0.75 4.13 4.28 3i79A1 VAL 472 HB 0.19 -0.04 0.08 -0.04 2.12 2.31 3i79A1 VAL 472 HG13 -0.12 0.00 -0.14 -0.04 0.97 0.68 3i79A1 VAL 472 HG23 0.14 0.03 -0.05 -0.04 0.95 1.02 3i79A1 ASP 473 H 0.05 0.16 0.15 -0.55 8.40 8.21 3i79A1 ASP 473 HA 0.07 0.06 0.30 -0.75 4.63 4.30 3i79A1 ASP 473 HB2 0.01 0.15 0.15 -0.04 2.71 2.98 3i79A1 ASP 473 HB3 -0.00 -0.01 0.15 -0.04 2.70 2.79 3i79A1 SER 474 H 0.07 0.17 0.18 -0.55 8.46 8.33 3i79A1 SER 474 HA 0.16 0.18 0.35 -0.75 4.49 4.42 3i79A1 SER 474 HB2 0.13 0.10 0.15 -0.04 3.95 4.29 3i79A1 SER 474 HB3 -0.02 -0.06 0.15 -0.04 3.93 3.96 3i79A1 GLU 475 H -0.12 0.10 -0.03 -0.55 8.60 8.01 3i79A1 GLU 475 HA -0.28 0.00 0.38 -0.75 4.29 3.64 3i79A1 GLU 475 HB2 -0.10 0.00 0.09 -0.04 2.09 2.03 3i79A1 GLU 475 HB3 -0.10 0.00 0.00 -0.04 1.99 1.86 3i79A1 GLU 475 HG2 -0.11 0.02 -0.06 -0.04 2.34 2.15 3i79A1 GLU 475 HG3 -0.12 0.01 0.06 -0.04 2.34 2.24 3i79A1 THR 476 H -0.13 0.09 -0.53 -0.55 8.28 7.16 3i79A1 THR 476 HA -0.10 0.12 0.47 -0.75 4.39 4.13 3i79A1 THR 476 HB -0.04 0.13 0.08 -0.04 4.32 4.46 3i79A1 THR 476 HG23 -0.04 0.02 -0.08 -0.04 1.22 1.09 3i79A1 TRP 477 H -0.12 0.52 -0.07 -0.55 7.97 7.76 3i79A1 TRP 477 HA -0.27 0.08 0.35 -0.75 4.62 4.03 3i79A1 TRP 477 HB2 -0.88 -0.02 0.02 -0.04 3.23 2.30 3i79A1 TRP 477 HB3 -0.81 0.04 0.01 -0.04 3.23 2.43 3i79A1 TRP 477 HD1 -0.17 0.19 -0.25 -0.04 7.22 6.94 3i79A1 TRP 477 HE1 0.10 -0.04 -0.01 -0.04 10.20 10.21 3i79A1 TRP 477 HE3 0.05 -0.05 -0.41 -0.04 7.59 7.15 3i79A1 TRP 477 HZ2 0.12 -0.03 -0.04 -0.04 7.44 7.45 3i79A1 TRP 477 HZ3 0.12 -0.04 -0.10 -0.04 7.13 7.08 3i79A1 TRP 477 HH2 0.11 -0.01 -0.04 -0.04 7.19 7.20 3i79A1 LYS 478 H -0.88 0.33 -0.28 -0.55 8.42 7.03 3i79A1 LYS 478 HA -0.38 0.04 0.46 -0.75 4.32 3.68 3i79A1 LYS 478 HB2 -0.51 0.03 0.08 -0.04 1.87 1.43 3i79A1 LYS 478 HB3 -0.38 0.01 -0.01 -0.04 1.79 1.37 3i79A1 LYS 478 HG2 -1.18 -0.03 -0.00 -0.04 1.46 0.20 3i79A1 LYS 478 HG3 -2.28 0.10 0.05 -0.04 1.46 -0.72 3i79A1 LYS 478 HD2 -0.52 -0.06 -0.13 -0.04 1.69 0.94 3i79A1 LYS 478 HD3 -0.37 0.01 -0.04 -0.04 1.68 1.24 3i79A1 LYS 478 HE2 -0.32 -0.01 -0.04 -0.04 2.99 2.58 3i79A1 LYS 478 HE3 -0.43 -0.01 -0.05 -0.04 2.99 2.46 3i79A1 SER 479 H -0.21 0.36 -0.21 -0.55 8.46 7.86 3i79A1 SER 479 HA -0.08 0.03 0.47 -0.75 4.49 4.16 3i79A1 SER 479 HB2 -0.09 -0.01 0.14 -0.04 3.95 3.95 3i79A1 SER 479 HB3 -0.09 0.15 0.19 -0.04 3.93 4.15 3i79A1 VAL 480 H -0.03 0.39 -0.27 -0.55 8.24 7.78 3i79A1 VAL 480 HA -0.00 0.05 0.41 -0.75 4.13 3.83 3i79A1 VAL 480 HB 0.03 0.07 0.12 -0.04 2.12 2.31 3i79A1 VAL 480 HG13 0.02 0.03 -0.09 -0.04 0.97 0.89 3i79A1 VAL 480 HG23 -0.02 0.04 -0.07 -0.04 0.95 0.85 3i79A1 LEU 481 H 0.10 0.48 -0.18 -0.55 8.37 8.22 3i79A1 LEU 481 HA 0.12 -0.03 0.42 -0.75 4.35 4.10 3i79A1 LEU 481 HB2 0.34 0.03 0.11 -0.04 1.64 2.07 3i79A1 LEU 481 HB3 0.13 0.17 0.16 -0.04 1.64 2.06 3i79A1 LEU 481 HG 0.13 0.09 -0.17 -0.04 1.64 1.64 3i79A1 LEU 481 HD13 0.16 -0.04 0.01 -0.04 0.93 1.02 3i79A1 LEU 481 HD23 0.33 -0.03 -0.07 -0.04 0.89 1.07 3i79A1 SER 482 H 0.01 0.41 -0.26 -0.55 8.46 8.08 3i79A1 SER 482 HA 0.02 0.13 0.26 -0.75 4.49 4.15 3i79A1 SER 482 HB2 -0.02 0.12 0.08 -0.04 3.95 4.10 3i79A1 SER 482 HB3 -0.01 -0.03 0.01 -0.04 3.93 3.86 3i79A1 GLU 483 H 0.01 0.31 -0.34 -0.55 8.60 8.03 3i79A1 GLU 483 HA 0.00 0.04 0.47 -0.75 4.29 4.04 3i79A1 GLU 483 HB2 -0.01 0.01 0.08 -0.04 2.09 2.13 3i79A1 GLU 483 HB3 0.00 0.08 0.08 -0.04 1.99 2.11 3i79A1 GLU 483 HG2 -0.00 0.01 -0.12 -0.04 2.34 2.19 3i79A1 GLU 483 HG3 -0.00 -0.03 0.04 -0.04 2.34 2.31 3i79A1 VAL 484 H 0.03 0.39 -0.21 -0.55 8.24 7.89 3i79A1 VAL 484 HA 0.01 0.04 0.49 -0.75 4.13 3.92 3i79A1 VAL 484 HB 0.05 0.05 0.18 -0.04 2.12 2.35 3i79A1 VAL 484 HG13 0.02 -0.02 -0.09 -0.04 0.97 0.83 3i79A1 VAL 484 HG23 0.01 0.03 -0.11 -0.04 0.95 0.85 3i79A1 ASP 485 H 0.04 0.64 0.04 -0.55 8.40 8.58 3i79A1 ASP 485 HA 0.03 0.14 0.87 -0.75 4.63 4.91 3i79A1 ASP 485 HB2 0.04 -0.04 -0.03 -0.04 2.71 2.64 3i79A1 ASP 485 HB3 0.06 -0.01 0.17 -0.04 2.70 2.87 3i79A1 LYS 486 H 0.02 0.20 -0.02 -0.55 8.42 8.07 3i79A1 LYS 486 HA 0.02 0.19 0.49 -0.75 4.32 4.26 3i79A1 LYS 486 HB2 0.01 0.13 0.12 -0.04 1.87 2.08 3i79A1 LYS 486 HB3 0.01 -0.08 0.13 -0.04 1.79 1.82 3i79A1 LYS 486 HG2 0.01 -0.02 -0.01 -0.04 1.46 1.39 3i79A1 LYS 486 HG3 0.01 -0.02 -0.27 -0.04 1.46 1.14 3i79A1 LYS 486 HD2 0.01 0.00 0.11 -0.04 1.69 1.77 3i79A1 LYS 486 HD3 0.00 0.03 0.04 -0.04 1.68 1.71 3i79A1 LYS 486 HE2 0.00 -0.02 0.01 -0.04 2.99 2.94 3i79A1 LYS 486 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.94 3i79A1 ASN 487 H 0.02 0.03 -0.24 -0.55 8.53 7.80 3i79A1 ASN 487 HA 0.02 0.24 0.69 -0.75 4.76 4.95 3i79A1 ASN 487 HB2 0.02 -0.04 0.04 -0.04 2.88 2.87 3i79A1 ASN 487 HB3 0.02 0.01 0.14 -0.04 2.79 2.93 3i79A1 ASN 487 HD21 0.01 0.01 -0.02 -0.04 7.03 7.00 3i79A1 ASN 487 HD22 0.01 -0.01 0.00 -0.04 7.74 7.71 3i79A1 ASN 488 H 0.04 0.42 -0.42 -0.55 8.53 8.02 3i79A1 ASN 488 HA 0.05 0.01 0.36 -0.75 4.76 4.43 3i79A1 ASN 488 HB2 0.08 0.02 0.12 -0.04 2.88 3.05 3i79A1 ASN 488 HB3 0.07 0.24 0.11 -0.04 2.79 3.16 3i79A1 ASN 488 HD21 0.08 -0.07 -0.07 -0.04 7.03 6.93 3i79A1 ASN 488 HD22 0.06 0.31 -0.03 -0.04 7.74 8.04 3i79A1 ASP 489 H 0.05 0.14 0.12 -0.55 8.40 8.17 3i79A1 ASP 489 HA 0.04 0.25 0.86 -0.75 4.63 5.02 3i79A1 ASP 489 HB2 0.03 -0.01 0.19 -0.04 2.71 2.89 3i79A1 ASP 489 HB3 0.03 0.11 0.02 -0.04 2.70 2.82 3i79A1 GLY 490 H 0.08 0.17 -0.24 -0.55 8.43 7.89 3i79A1 GLY 490 HA2 0.10 0.01 0.27 -0.51 4.01 3.89 3i79A1 GLY 490 HA3 0.07 0.13 0.44 -0.51 4.01 4.14 3i79A1 GLU 491 H 0.09 0.18 -0.02 -0.55 8.60 8.31 3i79A1 GLU 491 HA 0.09 0.15 0.60 -0.75 4.29 4.37 3i79A1 GLU 491 HB2 0.07 0.01 -0.14 -0.04 2.09 1.98 3i79A1 GLU 491 HB3 0.06 0.09 -0.24 -0.04 1.99 1.85 3i79A1 GLU 491 HG2 0.06 -0.03 -0.30 -0.04 2.34 2.02 3i79A1 GLU 491 HG3 0.07 -0.03 -0.34 -0.04 2.34 2.00 3i79A1 VAL 492 H 0.10 0.61 0.30 -0.55 8.24 8.70 3i79A1 VAL 492 HA 0.10 0.14 0.93 -0.75 4.13 4.55 3i79A1 VAL 492 HB 0.14 -0.03 -0.00 -0.04 2.12 2.19 3i79A1 VAL 492 HG13 0.16 0.00 -0.22 -0.04 0.97 0.88 3i79A1 VAL 492 HG23 0.20 0.03 -0.05 -0.04 0.95 1.09 3i79A1 ASP 493 H 0.09 0.08 0.15 -0.55 8.40 8.17 3i79A1 ASP 493 HA 0.23 0.47 0.96 -0.75 4.63 5.53 3i79A1 ASP 493 HB2 0.09 0.04 0.26 -0.04 2.71 3.07 3i79A1 ASP 493 HB3 0.09 0.09 0.10 -0.04 2.70 2.94 3i79A1 PHE 494 H -0.00 0.28 0.18 -0.55 8.34 8.25 3i79A1 PHE 494 HA -1.07 0.12 0.25 -0.75 4.62 3.16 3i79A1 PHE 494 HB2 -1.09 0.09 0.08 -0.04 3.15 2.19 3i79A1 PHE 494 HB3 -0.33 -0.01 0.14 -0.04 3.06 2.82 3i79A1 PHE 494 HD2 -0.58 0.00 -0.07 -0.04 7.28 6.59 3i79A1 PHE 494 HE2 -0.11 0.04 -0.15 -0.04 7.38 7.12 3i79A1 PHE 494 HZ -0.16 0.05 -0.02 -0.04 7.32 7.15 3i79A1 ASP 495 H -0.05 0.12 -0.05 -0.55 8.40 7.88 3i79A1 ASP 495 HA -0.37 0.12 0.41 -0.75 4.63 4.03 3i79A1 ASP 495 HB2 -0.00 0.04 0.10 -0.04 2.71 2.81 3i79A1 ASP 495 HB3 -0.03 -0.03 0.05 -0.04 2.70 2.65 3i79A1 GLU 496 H -0.05 0.02 -0.26 -0.55 8.60 7.76 3i79A1 GLU 496 HA -0.03 0.11 0.42 -0.75 4.29 4.04 3i79A1 GLU 496 HB2 0.05 -0.04 0.12 -0.04 2.09 2.17 3i79A1 GLU 496 HB3 0.06 0.06 -0.00 -0.04 1.99 2.06 3i79A1 GLU 496 HG2 0.02 0.10 -0.01 -0.04 2.34 2.42 3i79A1 GLU 496 HG3 0.01 -0.05 0.01 -0.04 2.34 2.27 3i79A1 PHE 497 H 0.02 0.55 -0.19 -0.55 8.34 8.16 3i79A1 PHE 497 HA -0.02 0.00 0.40 -0.75 4.62 4.25 3i79A1 PHE 497 HB2 0.04 0.01 -0.01 -0.04 3.15 3.15 3i79A1 PHE 497 HB3 -0.34 0.11 0.10 -0.04 3.06 2.89 3i79A1 PHE 497 HD2 -0.06 -0.00 -0.08 -0.04 7.28 7.09 3i79A1 PHE 497 HE2 -0.30 0.01 -0.08 -0.04 7.38 6.96 3i79A1 PHE 497 HZ -0.29 0.02 -0.10 -0.04 7.32 6.91 3i79A1 GLN 498 H -0.48 0.64 -0.12 -0.55 8.47 7.96 3i79A1 GLN 498 HA -0.52 0.00 0.38 -0.75 4.36 3.47 3i79A1 GLN 498 HB2 -1.05 0.03 0.11 -0.04 2.15 1.19 3i79A1 GLN 498 HB3 -0.44 0.10 0.16 -0.04 2.02 1.80 3i79A1 GLN 498 HG2 -0.15 -0.01 -0.11 -0.04 2.40 2.09 3i79A1 GLN 498 HG3 -0.65 -0.02 0.02 -0.04 2.39 1.69 3i79A1 GLN 498 HE21 0.08 -0.00 -0.02 -0.04 6.97 6.98 3i79A1 GLN 498 HE22 0.16 0.00 -0.03 -0.04 7.69 7.78 3i79A1 GLN 499 H -0.17 0.65 -0.09 -0.55 8.47 8.31 3i79A1 GLN 499 HA -0.05 0.01 0.38 -0.75 4.36 3.94 3i79A1 GLN 499 HB2 -0.05 0.06 0.18 -0.04 2.15 2.30 3i79A1 GLN 499 HB3 -0.02 -0.01 0.00 -0.04 2.02 1.94 3i79A1 GLN 499 HG2 -0.03 -0.01 0.03 -0.04 2.40 2.35 3i79A1 GLN 499 HG3 -0.07 0.09 0.04 -0.04 2.39 2.40 3i79A1 GLN 499 HE21 -0.01 -0.00 -0.08 -0.04 6.97 6.83 3i79A1 GLN 499 HE22 -0.04 -0.05 -0.20 -0.04 7.69 7.35 3i79A1 MET 500 H -0.07 0.53 -0.23 -0.55 8.47 8.16 3i79A1 MET 500 HA 0.00 0.01 0.36 -0.75 4.52 4.14 3i79A1 MET 500 HB2 -0.06 0.21 0.15 -0.04 2.15 2.41 3i79A1 MET 500 HB3 0.08 -0.08 -0.05 -0.04 2.03 1.94 3i79A1 MET 500 HG2 0.11 -0.04 -0.12 -0.04 2.63 2.54 3i79A1 MET 500 HG3 0.07 0.23 0.03 -0.04 2.56 2.85 3i79A1 MET 500 HE3 0.42 0.01 -0.05 -0.04 2.10 2.44 3i79A1 LEU 501 H -0.22 0.50 -0.14 -0.55 8.37 7.97 3i79A1 LEU 501 HA -0.03 -0.01 0.34 -0.75 4.35 3.90 3i79A1 LEU 501 HB2 -0.04 0.13 0.11 -0.04 1.64 1.80 3i79A1 LEU 501 HB3 0.10 -0.02 -0.01 -0.04 1.64 1.66 3i79A1 LEU 501 HG -0.79 0.22 0.02 -0.04 1.64 1.06 3i79A1 LEU 501 HD13 -0.32 0.00 -0.00 -0.04 0.93 0.56 3i79A1 LEU 501 HD23 -0.16 -0.03 -0.06 -0.04 0.89 0.60 3i79A1 LEU 502 H 0.00 0.55 -0.17 -0.55 8.37 8.20 3i79A1 LEU 502 HA 0.01 0.04 0.37 -0.75 4.35 4.02 3i79A1 LEU 502 HB2 0.00 0.14 0.16 -0.04 1.64 1.89 3i79A1 LEU 502 HB3 -0.00 0.08 -0.02 -0.04 1.64 1.65 3i79A1 LEU 502 HG 0.15 0.07 -0.02 -0.04 1.64 1.80 3i79A1 LEU 502 HD13 0.03 -0.01 -0.06 -0.04 0.93 0.85 3i79A1 LEU 502 HD23 0.00 -0.01 -0.03 -0.04 0.89 0.81 3i79A1 LYS 503 H -0.01 0.61 -0.10 -0.55 8.42 8.36 3i79A1 LYS 503 HA -0.01 -0.13 0.47 -0.75 4.32 3.90 3i79A1 LYS 503 HB2 -0.01 0.13 0.13 -0.04 1.87 2.08 3i79A1 LYS 503 HB3 -0.01 -0.06 0.04 -0.04 1.79 1.71 3i79A1 LYS 503 HG2 -0.01 -0.07 0.01 -0.04 1.46 1.35 3i79A1 LYS 503 HG3 -0.01 0.19 0.05 -0.04 1.46 1.65 3i79A1 LYS 503 HD2 0.00 0.04 -0.04 -0.04 1.69 1.65 3i79A1 LYS 503 HD3 -0.00 -0.05 -0.01 -0.04 1.68 1.57 3i79A1 LYS 503 HE2 -0.00 -0.01 -0.09 -0.04 2.99 2.84 3i79A1 LYS 503 HE3 0.00 0.01 -0.27 -0.04 2.99 2.69 3i79A1 LEU 504 H -0.02 0.49 -0.30 -0.55 8.37 8.00 3i79A1 LEU 504 HA -0.02 0.02 0.56 -0.75 4.35 4.15 3i79A1 LEU 504 HB2 -0.01 0.10 0.11 -0.04 1.64 1.80 3i79A1 LEU 504 HB3 -0.02 -0.08 0.11 -0.04 1.64 1.61 3i79A1 LEU 504 HG -0.04 0.11 -0.03 -0.04 1.64 1.64 3i79A1 LEU 504 HD13 -0.17 -0.04 -0.15 -0.04 0.93 0.53 3i79A1 LEU 504 HD23 -0.07 -0.03 -0.09 -0.04 0.89 0.65 3i79A1 CYS 505 H -0.02 0.34 -0.59 -0.55 8.50 7.69 3i79A1 CYS 505 HA -0.02 0.12 0.68 -0.75 4.58 4.61 3i79A1 CYS 505 HB2 -0.04 -0.05 0.18 -0.04 2.97 3.02 3i79A1 CYS 505 HB3 -0.02 -0.03 -0.03 -0.04 2.97 2.84 3i79A1 GLY 506 H -0.02 0.29 -0.17 -0.55 8.43 7.98 3i79A1 GLY 506 HA2 -0.02 0.01 0.30 -0.51 4.01 3.78 3i79A1 GLY 506 HA3 -0.02 0.03 0.29 -0.51 4.01 3.79 3i79A1 ASN 507 H -0.02 0.42 -0.12 -0.55 8.53 8.26 3i79A1 ASN 507 HA -0.02 0.18 0.55 -0.75 4.76 4.72 3i79A1 ASN 507 HB2 -0.03 0.08 -0.06 -0.04 2.88 2.83 3i79A1 ASN 507 HB3 -0.02 -0.07 -0.01 -0.04 2.79 2.64 3i79A1 ASN 507 HD21 -0.04 -0.07 -0.14 -0.04 7.03 6.73 3i79A1 ASN 507 HD22 -0.04 0.23 -0.52 -0.04 7.74 7.37